smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCOC(=O)C(=O)N/N=C/c1ccc(Br)cc1	2272846	YBBOOHSLSNVAHM-NTUHNPAUSA-N	299.124	1.462	50	40	CDGB	
C[C@H](Cl)C(=O)Nc1ccccc1S(C)(=O)=O	37389581	ZHLXYSXKTSDKBH-ZETCQYMHSA-N	261.730	1.656	50	40	CDGB	in-vitro
COc1ccc(C(=O)NNc2nccc(OC)n2)cc1	48448859	QBLOYKDKUHYFNQ-UHFFFAOYSA-N	274.280	1.251	50	40	CDGB	
COc1ccc(-c2cc(N)c(C(=O)NN)s2)cc1	4218503	NENIEAAZERKIKT-UHFFFAOYSA-N	263.322	1.609	50	40	CDGB	
CCNC(=S)NNC(=O)Cc1c(F)cccc1Cl	6401286	UERLSGGDTRQDEX-UHFFFAOYSA-N	289.763	1.537	50	40	CDGB	
CNC(=S)NNC(=O)CCCc1ccc(OC)c(C)c1	4699518	UVYSBBBSGIEOSA-UHFFFAOYSA-N	295.408	1.451	50	40	CDGB	
CNC(=O)/C(C#N)=C\c1ccc(OCCC(=O)O)cc1	71798836	FKCMISFDTNWLLI-FLIBITNWSA-N	274.276	1.193	50	40	CDGB	
COc1cc(OC)cc(C(=O)NNC(=O)C2CCCC2)c1	5612242	YQMDBTCYCYOCDU-UHFFFAOYSA-N	292.335	1.655	50	40	CDGB	
O=C(Cc1ccccc1[N+](=O)[O-])N/N=C\c1ccco1	33708518	MDFFSOKXOLKSPX-ZROIWOOFSA-N	273.248	1.881	50	40	CDGB	
O=C(N/N=C/c1ccc(O)cc1)c1ccc(/C=N/O)nc1	529970	KBIAEJXSWDIPCL-UGPOXXRUSA-N	284.275	1.359	50	40	CDGB	
Cn1cccc1C(=O)NNC(=O)c1cccc(Cl)c1	9951203	ILOLSIBYFBQHGS-UHFFFAOYSA-N	277.711	1.753	50	40	CDGB	
C[C@H](NC(=O)NC(=O)CCl)[C@H]1C[C@H]2CC[C@H]1C2	100891541	RCZROZMKWIYPLP-AATLWQCWSA-N	258.749	1.876	50	40	CDGB	in-vitro
O=C(N/N=C1\CCCc2oc(C(=O)O)cc21)c1ccncc1	333087	NTIOERMPRXAVBZ-GZTJUZNOSA-N	299.286	1.843	50	40	CDGB	
Cn1cc([N+](=O)[O-])c(C(=O)N/N=C/c2ccc(F)cc2)n1	551039	UCVOPDNLYZBIFP-MKMNVTDBSA-N	291.242	1.231	50	40	CDGB	
Cc1ccccc1C(=O)NNC(=O)c1ccc(O)cc1	281955	RSNYEVYTSMCDCS-UHFFFAOYSA-N	270.288	1.775	50	40	CDGB	
NC(=O)N/N=C(/C[C@@H]1OC(=O)c2ccccc21)c1ccco1	6576168	GQDWRGMCFBRNHV-MFVBVHDHSA-N	299.286	1.954	50	40	CDGB	
CC[C@H](C)NC(=O)C(=O)N/N=C/c1ccc(OC)cc1	7784968	WTLQADMQXIEMTG-CNOAHFENSA-N	277.324	1.060	50	40	CDGB	
O=C(O)C[C@@H](CNC(=O)CCl)c1ccccc1	2271136	VKXGOVCDMBEPRJ-JTQLQIEISA-N	255.701	1.600	50	40	CDGB	
CCC[C@@H]1C(C#N)=C(N)Oc2n[nH]c(CC(=O)OCC)c21	4010275	OUIJMPKDSLTFSZ-MRVPVSSYSA-N	290.323	1.485	50	40	CDGB	
CCOc1cccc(/C=N/NC(=O)CC2(C)OCCO2)c1	408590700	QJENDPCRRVRGNM-LFIBNONCSA-N	292.335	1.689	50	40	CDGB	
CCOc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)NN)o1	225687825	GQPLLGKBBCGGDI-UHFFFAOYSA-N	291.263	1.857	50	40	CDGB	
NNC(=O)c1ccc2[nH]c(-c3cccc(F)c3)nc2c1	226235498	PMEQUOPMKFEHTC-UHFFFAOYSA-N	270.267	1.973	50	40	CDGB	
ClCCOC[C@@H]1CO[C@H]([C@@H]2CC[C@@H]3O[C@H]3C2)O1	254430417	UOABVMCSUDYSAN-GCHJQGSQSA-N	262.733	1.551	50	40	CDGB	
CNC(=O)NNC(=O)c1cc2c(F)cccc2s1	56375107	IOQRRZIIQSQRQE-UHFFFAOYSA-N	267.285	1.614	50	40	CDGB	
C=CCNC(=O)CC(=O)N/N=C/c1ccc(Cl)cc1	59503538	COOGOYGIZPPIGO-CXUHLZMHSA-N	279.727	1.482	50	40	CDGB	
CCCN1CCC(=NNC(=O)c2ccncc2)CC1	55008608	QYAQCKSPGHILFR-UHFFFAOYSA-N	260.341	1.673	50	40	CDGB	
O=C(N/N=C/c1ccsc1)[C@H](O)c1ccccc1	2729088	KKOIYWIZOMCBRW-ZBQKXELDSA-N	260.318	1.932	50	40	CDGB	
COc1cc(Br)cc(C(=O)NN)c1OC	57339935	FHFPZNBXGXDIBH-UHFFFAOYSA-N	275.102	1.070	50	40	CDGB	
O=C(CCl)N[C@@H]1CCN(Cc2ccccc2)C1	12504871	HPBWRCHTSALJTF-GFCCVEGCSA-N	252.745	1.616	50	40	CDGB	in-vitro
COc1ccc(C)cc1CC(=O)NNC(=O)c1cccnc1	14242488	FJWSEKXFKPLVDU-UHFFFAOYSA-N	299.330	1.402	50	40	CDGB	
CCOC(=O)NNC(=O)c1ccc([N+](=O)[O-])c(C)c1	15590598	FILCNEYOFQDDBE-UHFFFAOYSA-N	267.241	1.294	50	40	CDGB	
Cc1ccc(S(=O)(=O)NNC(=O)CC(C)C)c(C)c1	7386719	OOHZKTLLBIKRQA-UHFFFAOYSA-N	284.381	1.659	50	40	CDGB	
N#C/C(=C/c1ccc(O)c(Cl)c1)C(=O)NC(N)=O	409246904	KWALYOWDTREJFT-CLTKARDFSA-N	265.656	1.147	50	40	CDGB	
O=C(/C=C/c1ccccc1)NNC(=O)c1ccncc1	570411	BCDXNDKGZOLVGC-VOTSOKGWSA-N	267.288	1.556	50	40	CDGB	
C[C@@H]1C(C#N)=C(N)Oc2n[nH]c(-c3ccc(O)cc3)c21	8569014	YNVOFWQJFYQQAS-SSDOTTSWSA-N	268.276	1.972	50	40	CDGB	
Cc1[nH]nc2c1[C@@]1(C[C@@H](C)N(C)C[C@@H]1C)C(C#N)=C(N)O2	4453441	XOMRCAYPPKIJTK-IQMYEBEASA-N	287.367	1.402	50	40	CDGB	
NC(=O)[C@H](CBr)NCc1ccccc1	6580064	OSIVEKSUAGEULM-VIFPVBQESA-N	257.131	1.025	50	40	CDGB	
CCN1CCC[C@@H](NC(=O)NNc2ccc(Cl)nn2)C1	57870098	SCWDEOHXLJELIJ-SECBINFHSA-N	298.778	1.240	50	40	CDGB	
CCOc1ccc(NC(=S)N/C=C(\C#N)C(N)=O)cc1	104302262	AFCWFGBQNJQBFE-CMDGGOBGSA-N	290.348	1.264	50	40	CDGB	
CCN(CC)c1ccc(CNCCC(=O)NN)cc1	19736883	PVRFIPCDMGGGKE-UHFFFAOYSA-N	264.373	1.002	50	40	CDGB	
C[C@@H]1Oc2ccc(C(=O)CCl)cc2N(C)C1=O	4129309	XWFNVBGTFZYJQB-ZETCQYMHSA-N	253.685	1.852	50	40	CDGB	
CCOc1ccc(NC(=O)/C(C#N)=C\N(C)C)cc1	71775422	GVNKWUJOVDLXJD-KHPPLWFESA-N	259.309	1.993	50	40	CDGB	
COc1ccc(CNC(=O)[C@H](C)Cl)cc1OC	8155954	SNOXETBALUKUMT-QMMMGPOBSA-N	257.717	1.947	50	40	CDGB	
CN(C(=O)CCl)[C@@H]1CCN(Cc2ccccc2)C1	79393669	UCIBVNSLZXPRDV-CYBMUJFWSA-N	266.772	1.958	50	40	CDGB	
O=C(CCl)N1CCN(C(=O)Cc2ccsc2)CC1	91356283	LMFKHGFDCHWXJS-UHFFFAOYSA-N	286.784	1.200	50	40	CDGB	
O=C(N/N=C\c1ccc(O)c(O)c1)c1ccncc1	96551571	FDFDWHTXHDGTDI-NVNXTCNLSA-N	257.249	1.257	50	40	CDGB	
NNC(=O)c1csc(Cn2cnc(Cl)c2Cl)n1	2567085	RWCZWEHVXZWIDJ-UHFFFAOYSA-N	292.151	1.298	50	40	CDGB	
COc1ccc(CC(=O)OCC(=O)/C(C#N)=C(/C)N)cc1	4485756	FUQHCHXPSCMRNK-RAXLEYEMSA-N	288.303	1.106	50	40	CDGB	
COc1ccc(/C=C/C=N\C(C#N)=C(\N)C#N)cc1	100937510	DYOZTESMEPQUOP-OQIBOWSBSA-N	252.277	1.997	50	40	CDGB	
N#Cc1ccc(/C=N/NC(=O)c2ccncc2)cc1	485207	KPJHKIZXTUPRIR-LICLKQGHSA-N	250.261	1.717	50	40	CDGB	
COc1ccc(CC(=O)NNC(=O)c2ccccc2)cc1	143478	AMMKDQJAKGNHIC-UHFFFAOYSA-N	284.315	1.699	50	40	CDGB	
N#CC1=C(C#N)C(=O)C(NCc2ccccc2)=C(Cl)C1=O	100349664	HXRVOOUURWGNBS-UHFFFAOYSA-N	297.701	1.722	50	40	CDGB	
COC(=O)c1ccc(-c2ccc(/C=N\NC(N)=O)o2)cc1	100279106	SCOQDZNVZFZXCL-PXNMLYILSA-N	287.275	1.735	50	40	CDGB	
Cc1cc(C)cc(C(=O)NNC(=O)c2cccn2C)c1	12698879	HVNJODUHDWVQAZ-UHFFFAOYSA-N	271.320	1.717	50	40	CDGB	
Cc1ccc(C(=O)NNC(=O)c2ccco2)c(C)c1	12728295	AREFHMGPNWFPSM-UHFFFAOYSA-N	258.277	1.971	50	40	CDGB	
Cc1cccc(C(=O)NNC(=O)c2cccn2C)c1C	12943109	AUCYQGVLUBCVHE-UHFFFAOYSA-N	271.320	1.717	50	40	CDGB	
CC(/C=C/c1ccco1)=N/NC(=O)C[n+]1ccccc1	5369569	QZONNJBLIFLZKE-VGPMEXOWSA-O	270.312	1.773	50	40	CDGB	
CC1(C)C[C@@]2(C[C@@H](CBr)OC2=O)C(=O)O1	1409898	ZMUXXCGJGBEFQI-QUBYGPBYSA-N	277.114	1.409	50	40	CDGB	
NNC(=O)COc1ccc2oc3c(c2c1)CCCC3	3887802	KGTMVXXAGLOGSH-UHFFFAOYSA-N	260.293	1.680	50	40	CDGB	
CS(=O)(=O)[C@H](Cl)[C@H](O)c1ccc(F)cc1	96518868	CALIUGOYYKFBTN-BDAKNGLRSA-N	252.694	1.469	50	40	CDGB	
COC(=O)C/C(C)=N\NC(=O)c1ccc([N+](=O)[O-])cc1	149141459	PJYZZMMUKJQVLG-JYRVWZFOSA-N	279.252	1.264	50	40	CDGB	
COC(=O)c1c(C)oc2nc(CCl)nc(N)c12	12505994	OHXKUTZONAZUFU-UHFFFAOYSA-N	255.661	1.639	50	40	CDGB	
COc1c(C)cccc1C(=O)NNC(=O)c1ccncc1	569221	REEZSSDTTWSTRQ-UHFFFAOYSA-N	285.303	1.473	50	40	CDGB	
O=C(N/N=C/c1ccc(F)cc1)c1ccc[n+]([O-])c1	3166725	NNAGBQLZTRSOGV-OVCLIPMQSA-N	259.240	1.223	50	40	CDGB	
CCCCOCCOCCOC(=O)CBr	1696973	OXTQDZUEVDLDCG-UHFFFAOYSA-N	283.162	1.758	50	40	CDGB	
N#CCn1c(C[SH]=C=N)nc2ccccc2c1=O	252445370	BHSCJSADHVBKQC-UHFFFAOYSA-N	258.306	1.370	50	40	CDGB	
N#CC(C#N)=C(N)[C@]1(C#N)O[C@@H]1c1cccc([N+](=O)[O-])c1	35324035	BTSSXYMOYDDSNZ-OLZOCXBDSA-N	281.231	1.188	50	40	CDGB	
ClCCOCCOCCOCCOCCCl	5183193	QRLJZCCWUWDJHW-UHFFFAOYSA-N	275.172	1.530	50	40	CDGB	
C[C@@]12CC[C@@H](C(=O)OC1=O)[C@@]2(C)CBr	8383116	XXLWKJYZTYWDNT-WQGWLQIFSA-N	261.115	1.887	50	40	CDGB	
O=C(O)[C@H](Br)I	72399509	PMJXOVYMFHLFDD-PVQJCKRUSA-N	264.844	1.227	50	40	CDGB	in-vitro
COc1ccc(OCC(=O)N/N=C/c2cccnc2)cc1	248671	YLLLVTUGUGQBMG-LICLKQGHSA-N	285.303	1.619	50	40	CDGB	
N#C/C(=C/n1c(S)nc2ccc([N+](=O)[O-])cc21)C(N)=O	17222637	JSMXIKIHTMCPFU-WAYWQWQTSA-N	289.276	1.083	50	40	CDGB	
O=C(CCl)N1CCN(c2ncnc3sccc23)CC1	160062	SENZJNNRBQJAJZ-UHFFFAOYSA-N	296.783	1.579	50	40	CDGB	
CCOc1ccc(CC(=O)NNC(N)=S)cc1Cl	20134130	WIAMQNHSXWXVNO-UHFFFAOYSA-N	287.772	1.146	50	40	CDGB	
COc1ccc([C@H]2NC[C@@H](CCl)O2)c(OC)c1	20255316	CQHZVDXJJIDZJS-SKDRFNHKSA-N	257.717	1.930	50	40	CDGB	
O=C(NNC(=O)c1ccccc1[N+](=O)[O-])c1ccncc1	325552	BOEALKXHEUYVEW-UHFFFAOYSA-N	286.247	1.065	50	40	CDGB	
CCCOc1ccc(C(=O)NNC(=S)NC(C)=O)cc1	2064487	XDBZXZLENSJHRK-UHFFFAOYSA-N	295.364	1.131	50	40	CDGB	
CCc1ccc(C(=O)NNC(=O)c2ccc(O)nc2)cc1	18095436	PPYGDQDEJJGATE-UHFFFAOYSA-N	285.303	1.424	50	40	CDGB	
N#CC1=C(N)n2ncnc2N[C@@H]1c1ccc(Cl)cc1	18199100	FGVOYGWIMLZIIC-SNVBAGLBSA-N	272.699	1.749	50	40	CDGB	
O=C(Cc1ccccc1)NNC(=O)Cc1cccc(F)c1	7006597	YBOVFKHOELRKRC-UHFFFAOYSA-N	286.306	1.758	50	40	CDGB	
CC(C)CNC(=O)/C(C#N)=C1\N=C(N)c2ccccc21	73641572	VWZMIQXEWZWWGN-SEYXRHQNSA-N	268.320	1.412	50	40	CDGB	
O=C(N/N=C\c1c[nH]c2ccccc12)[C@@H]1CCCO1	5329524	GDYYFKCVEAYXJE-LWLPBDFMSA-N	257.293	1.797	50	40	CDGB	
CCN(CC)CC(=O)N/N=C/c1ccc(OC)c(OC)c1	4181538	KCFUDLLDYMXEEA-MHWRWJLKSA-N	293.367	1.496	50	40	CDGB	
CCC/C(=N\NC(=O)Cn1cncn1)c1ccccc1	4872035	ZTGYRPWYZNMODB-GHRIWEEISA-N	271.324	1.599	50	40	CDGB	
O=C(CCl)NCC1(N2CCOCC2)CCCCC1	20268370	YNVFIGUMOWUAJM-UHFFFAOYSA-N	274.792	1.377	50	40	CDGB	in-vitro
CC1(C)C[C@H]2C=C(C=O)[C@@]34C[C@]3(C(=O)O[C@@H]4O)[C@@H]2C1	104209571	BIUVCPLWWOLECJ-UJJBCWTCSA-N	262.305	1.429	50	40	CDGB	
COc1ccc(C(=O)NNC(C)=O)cc1Br	5495365	IZLNVKSPWKSUCS-UHFFFAOYSA-N	287.113	1.239	50	40	CDGB	
O=S(=O)(CCCCl)NCc1ccc(F)cc1	8925745	FCQCVXJJAZGSRC-UHFFFAOYSA-N	265.737	1.874	50	40	CDGB	
O=C(N/N=C1/CCn2cccc21)[C@@H]1COc2ccccc2O1	84583053	MMYKOWKDUQAQII-ZCQLHAAUSA-N	297.314	1.552	50	40	CDGB	
Cc1c(C(=O)NN=Cc2ccco2)sc(N)c1C#N	408730600	RPNFWRHXVLVTHL-UHFFFAOYSA-N	274.305	1.867	50	40	CDGB	
CCS(=O)(=O)[C@H](Cl)[C@@H](O)c1ccc(F)cc1	96518950	DAOZXNLUWDNKRN-UWVGGRQHSA-N	266.721	1.859	50	40	CDGB	
Cc1ccc(S(=O)(=O)/N=C(\N)CCl)c(C)c1F	33376488	BADNLJCBSANJRM-UHFFFAOYSA-N	278.736	1.727	50	40	CDGB	
O=C(N/N=C/c1cc(O)ccc1O)c1ccccn1	175886	LPVFPIPBXCZBQY-OVCLIPMQSA-N	257.249	1.257	50	40	CDGB	
N#Cc1ccc(C(=O)NNC(=O)c2ccccc2O)cc1	5171970	DXSVPWBKPNODHE-UHFFFAOYSA-N	281.271	1.339	50	40	CDGB	
Cc1ccc([C@H]2C(C#N)=C(N)Oc3cc(C)n(C)c(=O)c32)o1	20086842	POCXSYRWXDBZHA-CYBMUJFWSA-N	297.314	1.813	50	40	CDGB	
CC(=O)N/N=C/[C@@H]1C(=O)N(c2ccccc2)N=C1C	7660725	PSHQLGLWPDNAPV-ACLQVGRQSA-N	258.281	1.147	50	40	CDGB	
COC(=O)[C@H]1[C@H]2C[C@H]([C@H](Br)C2)[C@@H]1C(=O)OC	6379824	OKEVRJRKFBEYKG-ABRLLLAPSA-N	291.141	1.368	50	40	CDGB	
COCCNC(=O)/C(C#N)=C/c1ccc(C(=O)OC)cc1	6579865	VPBGOYGJJPMNRU-UKTHLTGXSA-N	288.303	1.143	50	40	CDGB	
O=C(NNC(=O)c1cc2ccccc2o1)c1ccncc1	3275200	XENOEVCNUUJOLG-UHFFFAOYSA-N	281.271	1.903	50	40	CDGB	
CCOC(=O)/C(C#N)=C/C1=C(N)CC(C)(C)OC1	49565934	LDMXBGXVSVPYIJ-WEVVVXLNSA-N	250.298	1.411	50	40	CDGB	
O=C(N/N=C/c1ccccc1)c1[nH]ncc1[N+](=O)[O-]	8740633	RTXNWPOHNGDHJH-WUXMJOGZSA-N	259.225	1.082	50	40	CDGB	
Cn1cccc1C(=O)NNC(=O)c1ccc(Cl)cc1	9497627	ZQKHPZOTTVDVCA-UHFFFAOYSA-N	277.711	1.753	50	40	CDGB	
CCNC(=O)NNC(=O)Nc1ccccc1OC	408568316	SPCJGXUMXRNBKP-UHFFFAOYSA-N	252.274	1.051	50	40	CDGB	
CCOC(=O)NNC(=O)[C@H](C)Oc1ccccc1C#N	29760541	IHFVJTRTPPIGFH-VIFPVBQESA-N	277.280	1.103	50	40	CDGB	
O=C(NNc1ncnc2ccccc12)c1ccccn1	40555400	POGAUWWGYRXMNI-UHFFFAOYSA-N	265.276	1.782	50	40	CDGB	
NNC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12	3270832	NFOVJZOSPCNZRN-UHFFFAOYSA-N	294.314	1.048	50	40	CDGB	
Cc1ncc(CO)c(/C=N/NC(=O)c2cccs2)c1O	3538400	QOWJKUZIZKYKGO-GIDUJCDVSA-N	291.332	1.413	50	40	CDGB	
CCNC(=S)NNC(=O)[C@H](C)Oc1cccc(C)c1	6655170	SSLYLAZLMRSPKE-JTQLQIEISA-N	281.381	1.278	50	40	CDGB	
CN(NC(=O)CSCc1ccc(Cl)cc1)C(N)=O	95456396	WGDCAIMKNKNQOO-UHFFFAOYSA-N	287.772	1.615	50	40	CDGB	
COc1nccnc1CN(C(=O)CCl)C1CC1	79435503	HTISQXRJZKTGHS-UHFFFAOYSA-N	255.705	1.215	50	40	CDGB	
CCOc1ccc(C(=O)NN)cc1COC(C)C	224712414	TWXCVGVZVNHTSH-UHFFFAOYSA-N	252.314	1.614	50	40	CDGB	
O=C(NNc1nc(Cl)nc(Cl)n1)c1ccccc1	17379924	OTPALJUANAQYRF-UHFFFAOYSA-N	284.106	1.935	50	40	CDGB	
O=C(N/N=C/c1cccc(Cl)c1)c1cnccn1	45366	AHCWAVJWGVQWSB-FRKPEAEDSA-N	260.684	1.894	50	40	CDGB	
Cc1c(Cl)cccc1NC(=O)CCC(=O)NN	143379	WTGANYGATQEHGY-UHFFFAOYSA-N	255.705	1.357	50	40	CDGB	
Cc1nc(N)sc1C(=O)N/N=C/c1ccc(F)cc1	1948053	LVFZLQYENXBOIM-GIDUJCDVSA-N	278.312	1.937	50	40	CDGB	
COc1ccc(/C(C)=N/NC(=O)[C@@H]2CCCO2)cc1F	43970296	JCWFJDDLRPLXBM-WFSQQTBHSA-N	280.299	1.854	50	40	CDGB	
CCn1c(NNC(=O)[C@@H]2C[C@@H]2C)nc2ccccc2c1=O	11157419	HKEVMDDLEIEGTE-GXSJLCMTSA-N	286.335	1.516	50	40	CDGB	
O=c1[nH]c(CCl)nc2c1cnn2Cc1ccccc1	14113254	WHWYAYLHNNLXNO-UHFFFAOYSA-N	274.711	1.907	50	40	CDGB	
N#C/C(=C\c1ccccc1O)c1nn(CCO)c(N)c1C#N	408720972	HOSUVJARRXUOOR-YRNVUSSQSA-N	295.302	1.099	50	40	CDGB	
CC(=O)N(C(C)C)C1CCC(NC(=O)CCl)CC1	79417101	GHHFTVGAGJKUMB-UHFFFAOYSA-N	274.792	1.910	50	40	CDGB	
CCn1ncc(/C=N/NC(=O)c2ccc(F)cc2)c1F	252506078	VXVRAGDEBSVQMC-FRKPEAEDSA-N	278.262	1.945	50	40	CDGB	
CC(C)/C=C(\C#N)C(=O)N1CC[C@]2(CCCO2)[C@H](O)C1	585290138	TUSPJGABMCCMTN-OSEPDQNXSA-N	278.352	1.235	50	40	CDGB	
COc1ccccc1NCC(=O)N/N=C\c1cccnc1	33286707	ZZXGKSAGOALFNW-ZDLGFXPLSA-N	284.319	1.652	50	40	CDGB	
O=C1C=CC(=O)N1[C@H](Br)CBr	2044574	MSMICEIEVVMVED-BYPYZUCNSA-N	282.919	1.027	50	40	CDGB	
CCC(=O)NNC(=O)c1ccc(CN(CC)CC)o1	55552161	ZHIMLLHKGZSWDK-UHFFFAOYSA-N	267.329	1.292	50	40	CDGB	
C=CCNC(=O)CC(=O)N/N=C/c1cccc2ccccc12	3062092	YDJXPGUWHFTABW-XDHOZWIPSA-N	295.342	1.982	50	40	CDGB	
CSc1ccc(/C=N/NC(=O)CN2CCOCC2)cc1	58915861	KJKVPHJPXRUZKL-XNTDXEJSSA-N	293.392	1.191	50	40	CDGB	
COC(=O)COc1ccc(/C=C(/C#N)C(=O)N(C)C)cc1	59333891	KRHFUSAIVVNKEU-WQLSENKSSA-N	288.303	1.234	50	40	CDGB	
NC(=S)NNC(=O)/C=C/c1cccc(Cl)c1	62714968	SAFIRCJRSBHHJQ-SNAWJCMRSA-N	255.730	1.218	50	40	CDGB	
Cc1nn(C)cc1/C=N\NC(=O)c1ccc2c(c1)OCO2	13111512	ORHFBEDALJEIIX-UUASQNMZSA-N	286.291	1.221	50	40	CDGB	
COCCNC(=O)/C(C#N)=C\C1=Cc2ccccc2OC1	6441102	NKESYGDLZYYQCV-ZROIWOOFSA-N	284.315	1.675	50	40	CDGB	
CC(C)[C@H](Br)C(=O)N1CCC(C(N)=O)CC1	19474087	CXHQTFXZIGXPOA-VIFPVBQESA-N	291.189	1.130	50	40	CDGB	in-vitro
Cc1ccccc1/C=N/NC(=O)c1cn2ccncc2n1	43761229	GCTQEFMANCXQLU-CAOOACKPSA-N	279.303	1.802	50	40	CDGB	
CS(=O)(=O)[C@H](Br)[C@H](O)c1ccccc1	96518988	TXVQBEZNRVVKHB-BDAKNGLRSA-N	279.155	1.486	50	40	CDGB	
Cc1cc(OCc2ccccc2)c(B(O)O)cc1C	396147931	ZDNNLFRTSPULKU-UHFFFAOYSA-N	256.110	1.562	50	40	CDGB	
CCC(CC)C(=O)NNC(=O)[C@@H]1COc2ccccc2O1	40159692	ASXDYDYCPHFGBJ-ZDUSSCGKSA-N	292.335	1.410	50	40	CDGB	
CCCCC(=O)NNC(=O)c1cccc(OC)c1	4838820	QAIWSZCXJIWYFL-UHFFFAOYSA-N	250.298	1.646	50	40	CDGB	
O=C(NNC(=O)c1ccc([N+](=O)[O-])s1)c1cccs1	1781119	PULQQRHHMZFIQG-UHFFFAOYSA-N	297.317	1.793	50	40	CDGB	
C/C=C/C=C/C(=O)NNC(=O)[C@H]1COc2ccccc2O1	3360544	IQKIFTTZZOSWCH-OQFUDAMXSA-N	288.303	1.106	50	40	CDGB	
COC(=O)c1ccc(/C=C(/C#N)C(=O)N(C)C)cc1	33305930	RBIWNYJHTBWQHA-WQLSENKSSA-N	258.277	1.468	50	40	CDGB	
O=C(CCl)NCc1ccnc(Br)c1	79421687	DNWLIVZHYUWCBQ-UHFFFAOYSA-N	263.522	1.699	50	40	CDGB	
CC(C)=C[C@@H]1[C@@H](C(=O)NNC(=O)[C@@H]2CCCO2)C1(C)C	32259947	FXJRPNNOZVURDX-WOPDTQHZSA-N	280.368	1.551	50	40	CDGB	
CNC(=O)/C(C#N)=C1\C(=O)N(C)c2ccc(Cl)cc21	49550040	LNQQPWQKQVYRPV-LUAWRHEFSA-N	275.695	1.340	50	40	CDGB	
COc1ccc(CC(=O)NNC(=O)c2ccoc2C)cc1	524993	YPTAPUSONHUNRP-UHFFFAOYSA-N	288.303	1.600	50	40	CDGB	
COc1ccc(N2C(=O)CC(C#N)=C2N)c(OC)c1	12420031	ZHTJZENRMJYSTR-UHFFFAOYSA-N	259.265	1.134	50	40	CDGB	
CC(C)OC(=O)[C@]12CC[C@](C)(C(=O)OC1=O)C2(C)C	103708053	SHCAVGZYJRVABE-ZIAGYGMSSA-N	268.309	1.834	50	40	CDGB	
O=C(NNC(=O)c1ccncc1)Nc1ccccc1F	8343396	NKXQODNMZYROSF-UHFFFAOYSA-N	274.255	1.687	50	40	CDGB	
CCN(CC)c1cc(OC)c(C(=O)NN)cc1[N+](=O)[O-]	45957651	DBXRXDYTEFGEEJ-UHFFFAOYSA-N	282.300	1.053	50	40	CDGB	
CCOC(=O)/C(C#N)=C\c1ccc(OC)c(C(=O)O)c1	83261013	OHEQSTKFLASSGU-POHAHGRESA-N	275.260	1.863	50	40	CDGB	
CCS(=O)(=O)[C@@H](Cl)[C@H](O)c1ccccc1F	96518953	TWFDNROCIBIWPI-NXEZZACHSA-N	266.721	1.859	50	40	CDGB	
C[C@@]1(C(=O)NNC(=O)c2cccnc2)CC1(Cl)Cl	27634765	WDXSJBXNYBDFQO-JTQLQIEISA-N	288.134	1.427	50	40	CDGB	
Cn1cccc1/C=N\NC(=O)Cc1ccc(F)cc1	206783776	VFBRJKJDCRQBBE-YBEGLDIGSA-N	259.284	1.857	50	40	CDGB	
CN(Cc1ccsc1)C(=O)NNC(=O)c1cnccn1	32795365	JODHOVARGGJHNN-UHFFFAOYSA-N	291.336	1.025	50	40	CDGB	
Cc1nnnn1[C@H]1CCCC[C@@H]1I	1712380	COCIVPMROVAMHC-YUMQZZPRSA-N	292.124	1.900	50	40	CDGB	
CC(=O)N(C(C)=O)N(C(C)=O)c1nc(C)cs1	1719292	NXQKMQVPGYGCPO-UHFFFAOYSA-N	255.299	1.114	50	40	CDGB	
CC(C)C[C@@H](NC(=O)CI)C(=O)O	2042907	GSQFBNPKBFBFSU-ZCFIWIBFSA-N	299.108	1.037	50	40	CDGB	
Cc1occc1C(=O)NNC(=O)C1CCCCC1	378957	ZILZIWFWOWDNAR-UHFFFAOYSA-N	250.298	1.929	50	40	CDGB	
CCCc1[nH]nc2c1C1(CCOCC1)C(C#N)=C(N)O2	8783502	OSZSVVNJNDUYFW-UHFFFAOYSA-N	274.324	1.497	50	40	CDGB	
Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Cl)cc1	11894997	LXXUQMYYLZNIFI-NSHDSACASA-N	287.768	1.914	50	40	CDGB	
C=CCNC(=O)C(=O)NN=C1CCC(C(C)(C)C)CC1	59435579	SAAIZDWCRRNIFB-UHFFFAOYSA-N	279.384	1.997	50	40	CDGB	
CCCCCC(=O)NC(=S)NNC(=O)c1ccccc1	2072015	JIMIWQHNJVGXQI-UHFFFAOYSA-N	293.392	1.902	50	40	CDGB	
Cc1cc2c(c(=O)[nH]1)[C@@H](c1cccnc1)C(C#N)=C(N)O2	18137633	VEGWIZVZNCUFGQ-LBPRGKRZSA-N	280.287	1.297	50	40	CDGB	
C/C(=N\NC(=O)CN1CCCCC1)c1ccccc1O	13122839	XOKNGWOUDCXUOE-FOWTUZBSSA-N	275.352	1.718	50	40	CDGB	
CCNC(=S)NNC(=O)c1ccc(/N=N/N(C)C)cc1	17058324	LQYYQRVVXGXCRW-SAPNQHFASA-N	294.384	1.376	50	40	CDGB	
O=C(NNC(=O)c1cccnc1Cl)c1ccncc1	569219	RRKLDFHXAJYBTJ-UHFFFAOYSA-N	276.683	1.205	50	40	CDGB	
O=C(CBr)N[C@@H](Cc1ccccc1)C(=O)O	1715406	VTPIBSARWNWKDF-VIFPVBQESA-N	286.125	1.193	50	40	CDGB	
COCCOC(=O)/C(C#N)=C/Nc1ccc(OC)cc1	101645841	CDRKEJSUYIOLDO-ZHACJKMWSA-N	276.292	1.704	50	40	CDGB	
COCCn1c(C)cc(/C=C(\C#N)C(=O)NC2CC2)c1C	3326823	QCVAFLSFVBPKRM-NTEUORMPSA-N	287.363	1.937	50	40	CDGB	
O=C(NNC(=O)C1CCCC1)c1ccnc(Cl)c1	46656206	CIZULBLMRPDHBJ-UHFFFAOYSA-N	267.716	1.686	50	40	CDGB	
CNC(=O)/C(C#N)=C/c1cc([N+](=O)[O-])ccc1N(C)C	408995678	DFCHZQTXRYYIFP-UXBLZVDNSA-N	274.280	1.314	50	40	CDGB	
CC(C)(C)NC(=S)NNC(=O)c1cccc(O)c1	408587198	SEUONDQHLWIDIL-UHFFFAOYSA-N	267.354	1.300	50	40	CDGB	
CC(C)(C)C(=O)OC(=O)NCCCCCC(N)=O	616581097	SEKUGFRIAWKNJZ-UHFFFAOYSA-N	258.318	1.331	50	40	CDGB	
CCOc1cccc(/C=N/NC(=O)c2cnccn2)c1O	228494	ZVGGDAIRVRAWOL-CAOOACKPSA-N	286.291	1.345	50	40	CDGB	
CCOc1ccc(/C=N/NC(=O)CC2(C)OCCO2)cc1	48222	VBUKAQVCFFRLST-LFIBNONCSA-N	292.335	1.689	50	40	CDGB	
Cc1cccc(N(C(=O)CCl)[C@@H]2C=CS(=O)(=O)C2)c1	40177658	TWUSRKKINPEQJP-GFCCVEGCSA-N	299.779	1.878	50	40	CDGB	
Cc1ccccc1NCC(=O)N/N=C/c1cccn1C	261696	VPNMJAVKJPBADJ-LICLKQGHSA-N	270.336	1.896	50	40	CDGB	
C[C@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@@H]31)[C@@H]2I	104146664	DJUDGPJYQLDVSW-UFHHHNHISA-N	278.089	1.617	50	40	CDGB	
CSCCC(=O)NNC(=O)c1c[nH]c2ccccc12	24976389	BTUXGASWZHYHPF-UHFFFAOYSA-N	277.349	1.682	50	40	CDGB	
C/C(=N\NC(=O)CC1(C)OCCO1)c1cccs1	4502706	RITSPRFUQNYHDY-UKTHLTGXSA-N	268.338	1.741	50	40	CDGB	
CCOC(=O)COc1ccccc1/C=N/NC(C)=O	409015667	PIGSKHIMASXFLB-RIYZIHGNSA-N	264.281	1.099	50	40	CDGB	
CCCNC(=O)C(=O)N/N=C/c1cccc(Cl)c1	408733707	OODOXQONYDFVSK-OVCLIPMQSA-N	267.716	1.316	50	40	CDGB	
CC(=O)N(C1CCC(NC(=O)CCl)CC1)C1CC1	79417168	MBFYYBMYFARLQG-UHFFFAOYSA-N	272.776	1.664	50	40	CDGB	
COc1ccc(-c2ccc(C(=O)NN)o2)cc1[N+](=O)[O-]	73640255	YUBMPYPIFUDMIP-UHFFFAOYSA-N	277.236	1.467	50	40	CDGB	
Cc1cccc(C)c1OCC(=O)NNC(=O)[C@H]1C[C@@H]1C	12892266	NNZNVXJFXZFLRM-RYUDHWBXSA-N	276.336	1.486	50	40	CDGB	
N#CC1=C(N)SC(N)=C(C#N)C1c1ccc(O)cc1	245789	KGNQXJBOFAKDTI-UHFFFAOYSA-N	270.317	1.610	50	40	CDGB	
CC1=C(C#N)[C@@H](C(=O)Nc2ccccc2)CC(=O)N1	8570090	XJZCBGQKKJBIMJ-NSHDSACASA-N	255.277	1.559	50	40	CDGB	
COC(=O)Cc1ccc2c(c1)NC(=O)[C@@H](CCCl)O2	8873178	QRICMPVLTXSLOH-LLVKDONJSA-N	283.711	1.731	50	40	CDGB	
CC(C)(C)C(=O)NNC(=O)Nc1cccnc1Cl	72040101	VRWWCUDXCCBGCO-UHFFFAOYSA-N	270.720	1.934	50	40	CDGB	
Cn1ccc(C(=O)N/N=C/c2ccc(F)s2)n1	225390070	IBMSUBQLWZYSAT-WUXMJOGZSA-N	252.274	1.385	50	40	CDGB	
CCS(=O)(=O)[C@H](Cl)[C@@H](O)c1ccc([N+](=O)[O-])cc1	96518926	VHGYXNHUVMHEDZ-UWVGGRQHSA-N	293.728	1.628	50	40	CDGB	
COc1cccc(/C=N/NC(=O)Cn2ccc(C)n2)c1O	526927	SSSDDYCZLISNPQ-OVCLIPMQSA-N	288.307	1.056	50	40	CDGB	
CCOC(=O)/C(C#N)=C/Nc1ccc2nn(C)nc2c1	6463243	OTHUGGUIDUENJD-CMDGGOBGSA-N	271.280	1.351	50	40	CDGB	
CCOC(=O)/C(C#N)=C/Nc1ccc([N+](=O)[O-])cc1	104203504	CRIVSDDAATXAGJ-CMDGGOBGSA-N	261.237	1.977	50	40	CDGB	
N[C@@H]1C[C@@H](C(=O)c2ccc(N=C=S)cc2)OC1=O	33655182	BIYXYJJYRAWGFV-ZJUUUORDSA-N	262.290	1.246	50	40	CDGB	
COc1cc(OC)c(OC(=O)CCl)c(OC)c1	1597659	UHDNSHSJLKOQDV-UHFFFAOYSA-N	260.673	1.857	50	40	CDGB	
COc1ccnc(NNC(=O)c2ccc(F)c(F)c2)n1	40510813	XNTAJWJXAIATAY-UHFFFAOYSA-N	280.234	1.520	50	40	CDGB	
C/C(N)=C(\C#N)C(=O)CSc1nnc(-c2ccco2)o1	104595954	KXGNYJQWWUVZGA-FPLPWBNLSA-N	290.304	1.747	50	40	CDGB	
CCC(=O)N[C@@]1(C(F)(F)F)C(O)=NC(C)=C1C#N	4034428	DIHAKGUAKQKSFY-SECBINFHSA-N	261.203	1.581	50	40	CDGB	
COc1ccc(CC(=O)N/N=C2/CCSC2)cc1OC	4680549	ORGRRNDVXMXRNO-PTNGSMBKSA-N	294.376	1.855	50	40	CDGB	
O=C(Cc1cc(O)n[nH]1)N/N=C/C=C/c1ccccc1	17949015	FYVVJTZSEOXUIW-DUEVJXGLSA-N	270.292	1.473	50	40	CDGB	
O=C(CSc1ncccn1)N/N=C/c1ccccc1F	408779831	LQVLDCRECPUHSK-CAOOACKPSA-N	290.323	1.858	50	40	CDGB	
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1[C@H](C)Cl	31769098	GKEPXHWWIASKQE-LURJTMIESA-N	287.743	1.727	50	40	CDGB	
COc1cccc(S(=O)(=O)O)c1CCCl	199759231	OBXXHAACAXWVJS-UHFFFAOYSA-N	250.703	1.723	50	40	CDGB	
COC(=O)C(=NN(C(C)=O)c1ccc(C)cc1)C(=O)OC	5555072	HVJOGSKYZNOYTG-UHFFFAOYSA-N	292.291	1.050	50	40	CDGB	
Cc1ccc(NCC(=O)N/N=C/c2ccc(O)cc2O)cc1	220115	MYCHEXKZXFBBFS-GIJQJNRQSA-N	299.330	1.968	50	40	CDGB	
O=c1cc(CCl)[nH]c2nc(N3CCCCC3)nn12	100003317	KUCSVWHMEPBAII-UHFFFAOYSA-N	267.720	1.147	50	40	CDGB	
CC1(C)CC(=O)C=C(NNC(=O)CC2(C)OCCCO2)C1	338025	VCAMILZXOUUGDK-UHFFFAOYSA-N	296.367	1.423	50	40	CDGB	
COCCNC(=O)/C(C#N)=C/c1ccc(OC)cc1OC	6579874	DDPLUUBPKXSHOM-XYOKQWHBSA-N	290.319	1.373	50	40	CDGB	
C/C(CC(=O)NC1CCCCC1)=N\NC(=O)[C@@H]1CCCO1	101543798	XOHUBYATQMIGNI-HNEYUBDGSA-N	295.383	1.497	50	40	CDGB	
O=C1Nc2ccccc2/C1=N\NC(=O)[C@@H](O)c1ccccc1	359244	QDRYTWDRKXNYJF-AWEZNQCLSA-N	295.298	1.193	50	40	CDGB	
O[C@H]1[C@@H]2[C@H]3[C@H]4[C@@H]5C[C@H]([C@H]2[C@H]5[C@H]3I)[C@H]41	195528775	RXTXQWBRGIFYJK-FZQNEJJTSA-N	288.128	1.539	50	40	CDGB	
O=CNc1cc([C@@H](O)CBr)ccc1O	96191183	CZMQCDDCFVUMNV-VIFPVBQESA-N	260.087	1.389	50	40	CDGB	
O=[n+]1c(CBr)cn(O)c2ccccc21	334139223	FNSGYSCFZZUBKG-UHFFFAOYSA-N	256.079	1.688	50	40	CDGB	in-vitro
Cc1ccccc1OCC(=O)NNC(=O)c1ccoc1C	524988	ZKRGOJPBDGUQNO-UHFFFAOYSA-N	288.303	1.736	50	40	CDGB	
C/C(=N\NC(=O)Cn1nc(C)cc1C)c1cccc(N)c1	6408291	PKAMMDXZBPWPKJ-SFQUDFHCSA-N	285.351	1.623	50	40	CDGB	
CCOC(=O)NNC(=O)c1coc(Br)c1	30578998	WHKWALACGNUIPE-UHFFFAOYSA-N	277.074	1.433	50	40	CDGB	
COCCOC(=O)/C(C#N)=C/Nc1ccnc(C)c1	100376444	NQNGUSYCUHXKTR-PKNBQFBNSA-N	261.281	1.399	50	40	CDGB	
COc1ccc(CNC(=O)C(=O)NN=C2CCCC2)cc1	59515687	GTSWXEMKISNBAY-UHFFFAOYSA-N	289.335	1.358	50	40	CDGB	
O=C(NNC(=O)[C@H]1C[C@H]1c1ccccc1F)c1ccccn1	9950483	ARJRLWVCFOVONF-RYUDHWBXSA-N	299.305	1.785	50	40	CDGB	
NNC(=O)c1cc([N+](=O)[O-])ccc1N1CCCCC1	22124575	XMJYCCOKKHPUJB-UHFFFAOYSA-N	264.285	1.189	50	40	CDGB	
Cc1ccsc1C(=O)NNC(=S)NCC(C)C	13469005	VVSPQRITDCIMMT-UHFFFAOYSA-N	271.411	1.821	50	40	CDGB	
O=C(CN1CCCC1)N/N=C/c1ccccc1Cl	3011498	VDKUOQWCYDPGSZ-OQLLNIDSSA-N	265.744	1.886	50	40	CDGB	
CC(C)(O)C(=O)N/N=C/c1cccc(Br)c1	32578421	QZIXARRWPLQUGM-NTUHNPAUSA-N	285.141	1.670	50	40	CDGB	
C[C@H](NC(=O)NC(=O)CCl)[C@@H]1C[C@@H]2CC[C@@H]1C2	100094041	RCZROZMKWIYPLP-JLIMGVALSA-N	258.749	1.876	50	40	CDGB	
O=C1OC(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3N=NN4c3ccccc3)[C@@H]12	104092587	LSHWOUWCPATNFF-ISFYIQIJSA-N	283.287	1.577	50	40	CDGB	
Cc1nn(-c2nc3ccccc3s2)c(C)c1C(=O)NN	57351335	DOBNNYGXNVNKMQ-UHFFFAOYSA-N	287.348	1.702	50	40	CDGB	
O/N=C1/[C@H]2[C@@H]3C[C@@H]4[C@H]2[C@@H]2[C@@H]1[C@@H]3[C@@H]4[C@@H]2Br	100297570	FLIVZDHPXLXDIL-OLYGKHJHSA-N	254.127	1.968	50	40	CDGB	
CC[C@H](C)C(=O)NNS(=O)(=O)c1ccc2c(c1)CCC2	48654711	BTNYYNHURMMMBV-JTQLQIEISA-N	296.392	1.531	50	40	CDGB	
COC(=O)c1c(NC(=O)NN)sc2c1CCC2	6759662	ZIERNGXMGMNNJW-UHFFFAOYSA-N	255.299	1.019	50	40	CDGB	
Cc1cc(C(=O)N/N=C/c2cn(C)c3ccccc23)[nH]n1	18189487	IPXOPYHFGFSGKA-LZYBPNLTSA-N	281.319	1.974	50	40	CDGB	
NNC(=O)c1ccc2[nH]c(-c3ccccc3F)nc2c1	226235436	RGEMHXGFPIGIHP-UHFFFAOYSA-N	270.267	1.973	50	40	CDGB	
C[C@@H]1C[C@H]1C(=O)NNC(=O)c1ccc(Br)cc1	17330730	HPAIGOCGEIBNLL-GMSGAONNSA-N	297.152	1.866	50	40	CDGB	
O=C(CCn1nnc2ccccc21)N/N=C/c1cccnc1	181588	QKOYCWXEFXPBLK-GZTJUZNOSA-N	294.318	1.367	50	40	CDGB	
CC1=NNC(=O)[C@H]1CCC(=O)N/N=C(\C)c1ccco1	100686763	PSKSNRBXPZJROZ-CNOAHFENSA-N	276.296	1.022	50	40	CDGB	
Cc1occc1C(=O)NNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O	3267798	SCBVLKOAIFNQJQ-MNOVXSKESA-N	294.307	1.240	50	40	CDGB	
CN(NS(=O)(=O)c1ccccc1)C(=O)c1ccccc1	1670023	FZPZYQKVWCASCG-UHFFFAOYSA-N	290.344	1.652	50	40	CDGB	
CCS(=O)(=O)[C@@H](Br)CBr	1731674	JVZMTZZUCDWVKG-SCSAIBSYSA-N	279.981	1.537	50	40	CDGB	
BrC1CN2CC(Br)CN2C1	104091954	JMINDFIKVRUOSF-UHFFFAOYSA-N	269.968	1.060	50	40	CDGB	
CN1CCCC[C@@H]1C(=O)NNC(=O)c1ccccc1Cl	69779713	GTVNCKXWNPUEBT-GFCCVEGCSA-N	295.770	1.585	50	40	CDGB	
Cn1cc(/C=C(\C#N)C(=O)NCc2ccco2)cn1	20428380	RJPMZARKPCNZHJ-VZUCSPMQSA-N	256.265	1.236	50	40	CDGB	
O/N=C1\[C@@H]2[C@@H]3[C@@H]4C[C@@H]2[C@@H]2[C@H]1[C@@H]3[C@@H](Br)[C@H]42	102474423	FLIVZDHPXLXDIL-GWOFGGIJSA-N	254.127	1.968	50	40	CDGB	
CCC12C[C@@H]3C[C@@H](C1)CC(C(=O)NNC(N)=O)(C3)C2	100394684	OJBBCSHJQQHJMY-MBFGLIKCSA-N	265.357	1.683	50	40	CDGB	
N#Cc1ccc(C(=O)NNC(=O)c2ccco2)cc1	8355175	LNMSETCTOPFNTL-UHFFFAOYSA-N	255.233	1.226	50	40	CDGB	
CCOC(=O)NNC(=O)c1cccc2c1ccn2C	72087222	MLPGCWOTZLPSPB-UHFFFAOYSA-N	261.281	1.569	50	40	CDGB	
C#CCN/C=C(/C#N)S(=O)(=O)c1ccc(C)cc1	35622963	ZDWPLPOLSLIVNL-RAXLEYEMSA-N	260.318	1.357	50	40	CDGB	
O=C(NN=Cc1ccc([N+](=O)[O-])o1)c1ccc(O)cc1	245240509	YCWSUKQGVSGXJO-UHFFFAOYSA-N	275.220	1.657	50	40	CDGB	
CC(C)(C)OC(=O)N1CC[C@@H](O)[C@@H]1CBr	952958985	ZWNOAAFQENODPQ-JGVFFNPUSA-N	280.162	1.752	50	40	CDGB	
O=C(N/N=C/c1ccco1)c1ccccc1[N+](=O)[O-]	252782	XDFRAJDTUCJDHT-MDWZMJQESA-N	259.221	1.952	50	40	CDGB	
Cc1cc(C)c(S(=O)(=O)Sc2nnnn2C)c(C)c1	5573032	YNZVHRCPNYQLEI-UHFFFAOYSA-N	298.393	1.616	50	40	CDGB	
CCOC(=O)/C(C#N)=C(/C#N)c1ccc2c(c1)OCO2	1689654	WDZVBSMXGUFQMQ-KHPPLWFESA-N	270.244	1.779	50	40	CDGB	
CC1(C)O[C@@H]2CO[C@@H](CI)[C@@H]2O1	1719543	YHYAXQZDKAJRGC-XVMARJQXSA-N	284.093	1.340	50	40	CDGB	
C[C@@H](NC(=O)C(=O)NN=C1CCCC1)c1ccccc1	4832403	OCCZUOUPGYZZST-LLVKDONJSA-N	273.336	1.910	50	40	CDGB	
C[C@H]1SC2=C(C#N)[C@H](c3ccco3)C(C#N)=C(N)N2C1=O	2201866	WNUBFZRHICZGKP-RDDDGLTNSA-N	298.327	1.770	50	40	CDGB	
CC1=NNC(=O)[C@H]1CCC(=O)N/N=C(\C)c1cccs1	100686772	RDFFBFRACAWAJW-CNOAHFENSA-N	292.364	1.490	50	40	CDGB	
C[C@@H](NC(=O)C(=O)N/N=C/c1ccccn1)c1ccccc1	59516095	MBPTVJWEFZWRCM-MBNTZHJCSA-N	296.330	1.409	50	40	CDGB	
O=C(CCc1cccs1)NNC(=O)c1ccco1	9721230	BUSPPKJYXHNOLR-UHFFFAOYSA-N	264.306	1.735	50	40	CDGB	
O=C(COc1ccc(F)cc1)NNC(=O)c1cccs1	8357465	YESZRZLQGJWTNK-UHFFFAOYSA-N	294.307	1.727	50	40	CDGB	
O=C(CCN1CCOCC1)N/N=C/c1ccccc1Cl	33958543	LATXULGWOONNRT-LFIBNONCSA-N	295.770	1.512	50	40	CDGB	
COC(=O)c1cnc2ccnn2c1CBr	38700987	XGDFKZJWRPZDJT-UHFFFAOYSA-N	270.086	1.411	50	40	CDGB	
COCC(=O)Oc1ccc([N+](=O)[O-])c2cccnc12	725396682	NLCWGTARTKDIIU-UHFFFAOYSA-N	262.221	1.695	50	40	CDGB	
CC(=O)N/N=C/c1cc(C)n(NC(=O)c2ccccc2)c1C	8334479	MFFSTDYEYOGSSG-LICLKQGHSA-N	298.346	1.959	50	40	CDGB	
CNC(=O)/C(C#N)=C/c1ccc(N2CCCCC2)o1	277614	RUFCKPGPHJMEAT-PKNBQFBNSA-N	259.309	1.923	50	40	CDGB	
CC(=O)NNC(=O)c1nn(-c2ccccc2)c2c1CCC2	23198961	YCSNPHMXEIUGEF-UHFFFAOYSA-N	284.319	1.142	50	40	CDGB	
O=C(NNC(=O)C(Cl)(Cl)Cl)c1ccncc1	569125	QSVIBIUANDEDBN-UHFFFAOYSA-N	282.514	1.213	50	40	CDGB	
N[P@](=O)(OCCC(=O)O)N(CCCl)CCCl	1530871	QLAKAJLYYGOZQL-INIZCTEOSA-N	293.087	1.324	50	40	CDGB	world
O=C1C[C@H](SC(=S)[C@H]2CCCC2=O)C(=O)O1	104203772	RBUZYQKQVCBBSA-FSPLSTOPSA-N	258.320	1.258	50	40	CDGB	
C[C@@H]1Cc2cc(/C=C(\C#N)C(=O)N3CCOCC3)ccc2O1	2363295	NQWMWGBRTIGCAA-JXCQQFQQSA-N	298.342	1.776	50	40	CDGB	
CCOC(=O)NNS(=O)(=O)c1cccc(Cl)c1	12785399	KBTIMCNZCIDOSQ-UHFFFAOYSA-N	278.717	1.279	50	40	CDGB	
O=C(CCc1ccco1)NNC(=O)c1ccccc1O	12737353	SLKHZEFGKIXMDY-UHFFFAOYSA-N	274.276	1.379	50	40	CDGB	
Cc1cc(N2CCCC2)ccc1/C=N/NC(=O)CC#N	408959742	FABPMOUBRHJOOE-GZTJUZNOSA-N	270.336	1.959	50	40	CDGB	
NNC(=O)c1ccc(OS(=O)(=O)c2ccccc2)cc1	26505374	JQWHIIOKORIMMV-UHFFFAOYSA-N	292.316	1.058	50	40	CDGB	
C/C(=N\NC(=O)CC1(C)OCCO1)c1ccccc1O	408789861	NZQJSNNGQMXBCX-XNTDXEJSSA-N	278.308	1.386	50	40	CDGB	
COc1cc(/C=C/C(=O)NN)ccc1OC(C)C	216883685	PIWNYKDQBHPMGP-FNORWQNLSA-N	250.298	1.486	50	40	CDGB	
NNC(=O)c1cn(C(=O)c2cccs2)c2ccccc12	216951426	MXVUXKQAJIVBFC-UHFFFAOYSA-N	285.328	1.995	50	40	CDGB	
CC(=O)N(C1CC1)[C@H]1CCCC[C@H]1NC(=O)CCl	79417179	MKMWSESVJKEDME-NEPJUHHUSA-N	272.776	1.664	50	40	CDGB	
Br[C@@H]1[C@@H]2[C@H]3[C@@H]4C[C@H]2[C@@H]2[C@H]4C4(OCCO4)[C@@H]3[C@H]12	252511498	HILLUENWWQLNLX-YUNFZOCWSA-N	283.165	1.881	50	40	CDGB	
O=C(CC(=O)NC1CCCCC1)N/N=C/c1cccnc1	5580030	BGXXQDYFAYHMHZ-GZTJUZNOSA-N	288.351	1.371	50	40	CDGB	
O=C(Cc1ccccc1)NNC(=O)c1ccccc1O	5392471	UQPNNXYGWLATLW-UHFFFAOYSA-N	270.288	1.396	50	40	CDGB	
Cc1cc2c(c(=O)n1C)[C@@H](c1ccco1)C(C#N)=C(N)O2	2351073	SYXGLLVDPRDKAQ-GFCCVEGCSA-N	283.287	1.505	50	40	CDGB	
C[C@H](NC(=O)CNC(=O)CCl)c1ccc(F)cc1	68577424	QLUWVATUVHPCSI-QMMMGPOBSA-N	272.707	1.358	50	40	CDGB	
NNC(=O)c1cccc(OCc2nc3ccccc3[nH]2)c1	78401058	DXVVKDHQXVSNOS-UHFFFAOYSA-N	282.303	1.745	50	40	CDGB	
CN(C(=O)CCl)[C@H]1CCN(C(=O)OC(C)(C)C)C1	79392455	KVCMXCMQNSDGSZ-VIFPVBQESA-N	276.764	1.693	50	40	CDGB	
Cc1cccc(/C=N/NC(=O)Cn2nnc3ccccc32)c1	5795885	DUAJGDJZCCAHQX-LICLKQGHSA-N	293.330	1.890	50	40	CDGB	
CCC(=O)NNC(=O)COc1cc(C)c(Cl)c(C)c1	1750108	BCNGWQZHRDWJLT-UHFFFAOYSA-N	284.743	1.893	50	40	CDGB	
CN1CCN(C(=O)/C(C#N)=C\c2ccc(F)cc2)CC1	33402766	ZSWYJUYUEZVQAT-RAXLEYEMSA-N	273.311	1.507	50	40	CDGB	
CCOc1ccccc1/C=N/NC(=O)C[N+](C)(C)C	1847111	MZMJZOYAFJXPOJ-XNTDXEJSSA-O	264.349	1.242	50	40	CDGB	
O=C(NNC(=O)c1ccccc1[N+](=O)[O-])c1ccco1	260045	JSTJGJFNSNPMFX-UHFFFAOYSA-N	275.220	1.263	50	40	CDGB	
C[C@]1(CBr)[C@H]2CC[C@@]1(C)C(=O)OC2=O	100767885	XXLWKJYZTYWDNT-JUWDTYFHSA-N	261.115	1.887	50	40	CDGB	
CC(=O)NNC(=O)[C@H]1COc2ccc(Cl)cc2C1	48449677	FRDCZTLEFUSILN-SECBINFHSA-N	268.700	1.058	50	40	CDGB	
CCCCN(C(=O)CCl)[C@@H]1CCS(=O)(=O)C1	3866175	VKMJMESXFCNSSL-SECBINFHSA-N	267.778	1.041	50	40	CDGB	
COc1ccc(C[C@@H](N)C(=O)OCCCl)cc1	31961992	JPZNFOOQCSHGDH-LLVKDONJSA-N	257.717	1.347	50	40	CDGB	
CCCN1C[C@@H](c2cc(=O)[nH]c(CCl)n2)CC1=O	96529004	ZDXZQDYHRBECHP-QMMMGPOBSA-N	269.732	1.235	50	40	CDGB	
N#CC1=C(C#N)SCCOCCOCCS1	254505679	ODJAJVAAPDLRIQ-UHFFFAOYSA-N	256.352	1.758	50	40	CDGB	
O=C1CC(C(F)(F)F)CC(=O)C1Br	103709071	LYEYFDYNSCBUQE-UHFFFAOYSA-N	259.021	1.860	50	40	CDGB	
CC[C@@H](C)[C@@H](N)C(=O)N/N=C/C1=Cc2ccccc2OC1	2265082	ZWNPKLXHBDNOKB-WDNOUTAYSA-N	287.363	1.938	50	40	CDGB	
CC(C)c1cc(C(=O)N/N=C/c2ccccn2)n[nH]1	9374348	GEPAMRDRXXKPCG-OVCLIPMQSA-N	257.297	1.692	50	40	CDGB	
COc1ccc(N/C=N\C(C#N)=C(/N)C#N)c(C)c1	20388137	YWNHEGPTGGVBMQ-QBFSEMIESA-N	255.281	1.661	50	40	CDGB	
O=C(N/N=C\c1ccc[nH]1)[C@H]1COc2ccccc2O1	31870531	BWZGDORJNPTUDJ-KHAFMBKQSA-N	271.276	1.305	50	40	CDGB	
O=C(CNC(=O)c1ccccc1)N/N=C\c1ccco1	5208606	RZMKQWXRAXWHPP-SXGWCWSVSA-N	271.276	1.160	50	40	CDGB	
O=C(N/N=C/c1ccoc1)N/N=C/c1coc([N+](=O)[O-])c1	1718091	OGRLQDJIGYQYLU-QGVJZHQLSA-N	291.223	1.448	50	40	CDGB	
N#C/C(=C\c1ccccc1)c1nn(CCO)c(N)c1C#N	4414398	YYMAOMQXVYFXEW-XYOKQWHBSA-N	279.303	1.393	50	40	CDGB	
O=C(CBr)CN1C(=O)c2ccccc2C1=O	4099921	AZJGOLHFNVIVMO-UHFFFAOYSA-N	282.093	1.247	50	40	CDGB	
O=C1Nc2ccccc2/C1=N/NC(=O)[C@@H]1C[C@H]2CC[C@@H]1C2	6557786	VLOVJSOEYOLNPY-HOSYDEDBSA-N	283.331	1.895	50	40	CDGB	
O=C(NNC(=O)[C@@H]1CCCO1)Nc1ccc(Cl)cc1	44979394	XYSVWFRUHYRTQF-JTQLQIEISA-N	283.715	1.672	50	40	CDGB	
CNC(=S)NNC(=O)C12CC3CC(CC(C3)C1)C2	6179216	AWNHRGHEAZBLCK-UHFFFAOYSA-N	267.398	1.328	50	40	CDGB	
COc1ccc(C(=O)N/N=C/c2ccc(O)cc2)c(O)c1	409391679	KPZSBAUHGKEBIQ-CXUHLZMHSA-N	286.287	1.870	50	40	CDGB	
C/C(=N/NC(=O)c1cccnc1)c1ccc(O)cc1O	95481339	AJALSSFLADSDTM-SXGWCWSVSA-N	271.276	1.647	50	40	CDGB	
NC1=N/C(=N\NC(=O)c2ccccc2)c2ccccc21	100265149	KDNIWGFHYGGNLF-UHFFFAOYSA-N	264.288	1.497	50	40	CDGB	
CN(C)c1cccc(C(=O)NNC(=O)c2ccncc2)c1	5423343	PFHHPBZYWGWIJO-UHFFFAOYSA-N	284.319	1.222	50	40	CDGB	
COC(=O)N/N=C(\C)c1ccc(NS(C)(=O)=O)cc1	98055608	DDSXCMORZYJQSU-XYOKQWHBSA-N	285.325	1.138	50	40	CDGB	
COc1ccc(CC(=O)NNC(=O)CCl)cc1Cl	1888998927	JDOCLNCJYANERL-UHFFFAOYSA-N	291.134	1.277	50	40	CDGB	
COc1cc(/C=C(\C#N)C(N)=O)cc(Cl)c1OC	3208933	UGYMTEKKRVSRBB-FPYGCLRLSA-N	266.684	1.749	50	40	CDGB	
C=CCNC(=O)CC(=O)NN=C(CCC)CCC	5297003	GVTVJTBNQNKAMO-UHFFFAOYSA-N	253.346	1.751	50	40	CDGB	
C/C(=N\NC(=O)[C@H](O)c1ccccc1)c1cccnc1	5892701	BUFNTWIVIOBEIP-SWEABUAFSA-N	269.304	1.655	50	40	CDGB	
NNC(=O)c1cccn1-c1cccc(Br)c1	223730078	HGCRJDBLRIZUPU-UHFFFAOYSA-N	280.125	1.843	50	40	CDGB	
COc1cc(OC)c([N+](=O)[O-])cc1/C=N/NC(C)=O	558932	QSCDQLAFWXJAEM-WUXMJOGZSA-N	267.241	1.082	50	40	CDGB	
Cc1occc1C(=O)NNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O	2776094	QSRDMYFOUOKIQB-MNOVXSKESA-N	292.291	1.016	50	40	CDGB	
CC[C@@H]1C(C#N)=C(N)OC2=C1C(=O)O[C@H]1C=CC=C[C@@H]21	103402965	SBJYYSTXYHNSRM-KKZNHRDASA-N	270.288	1.658	50	40	CDGB	
COCC(=O)NNC(=O)c1ccc(Cl)cc1Cl	17083864	UYXGDAPCPWEANX-UHFFFAOYSA-N	277.107	1.401	50	40	CDGB	
CCN(CC)C(=O)C(=O)N/N=C\c1c(F)cccc1Cl	4703155	NGSXRAVJZFGOFJ-PXNMLYILSA-N	299.733	1.798	50	40	CDGB	
Cn1cnc([N+](=O)[O-])c1SC[C@H](O)CCl	37868956	CNJVOEWQTNTABP-RXMQYKEDSA-N	251.695	1.020	50	40	CDGB	
Cc1nc(Cc2ccccc2F)ncc1C(=O)NN	223465492	QXWLHYZTIUGODQ-UHFFFAOYSA-N	260.272	1.118	50	40	CDGB	
COCCc1ccc(C(=O)NN)n1Cc1ccc(F)cc1	226030930	IHUWZGRYAYQMPB-UHFFFAOYSA-N	291.326	1.468	50	40	CDGB	
CS(=O)(=O)[C@H](Br)[C@@H](O)c1ccc(N)cc1	96519010	YDRLOURKZWDXNN-IUCAKERBSA-N	294.170	1.068	50	40	CDGB	
S=C=N[Si](N=C=S)(N=C=S)N=C=S	195765284	NOGBKWXHNPDHFA-UHFFFAOYSA-N	260.426	1.833	50	40	CDGB	
CC1=C(C#N)C(=O)NC(=O)/C1=C\NC(=O)Nc1ccccc1	16694039	VEWYQKGFSBJHDA-WQLSENKSSA-N	296.286	1.188	50	40	CDGB	
C[N+]1(C[C@@H](Cl)CN2CCCC2=O)CCCCC1	28366	IPMDBERSVNLQJW-LBPRGKRZSA-N	259.801	1.847	50	40	CDGB	
Cc1cc(C)cc(OCC(=O)NNC2=CC(=O)CCC2)c1	4979920	BLRVHALOWXDBPD-UHFFFAOYSA-N	288.347	1.940	50	40	CDGB	
O=C(NNc1ccc(Br)cc1)[N+](=O)[O-]	20478645	MHOKVUHFHADQNU-UHFFFAOYSA-N	260.047	1.762	50	40	CDGB	
O=C(CNc1ccc2c(c1)OCO2)N/N=C/c1ccco1	5394909	SQUWBCNTKTWRRY-FRKPEAEDSA-N	287.275	1.571	50	40	CDGB	
CC(C)(C)C(=O)OC(=O)NCc1ccc(C(N)=O)cc1	616581082	NPPWXTIDHOJBRO-UHFFFAOYSA-N	278.308	1.584	50	40	CDGB	
C#CCOc1c(Cl)cc(/C=C(\C#N)C(N)=O)cc1OC	5743659	CWQICLPVILFKOS-BJMVGYQFSA-N	290.706	1.753	50	40	CDGB	
O=C1OCCN(CCCl)[C@@H]1Cc1ccccc1	4759003	BVKFFCBHYKMVAX-GFCCVEGCSA-N	253.729	1.695	50	40	CDGB	
CCO/N=C1\CCCC[C@@H]1SS(=O)(=O)O	5048434	CMJPXWOSCUIKMG-INTFFVIUSA-N	253.345	1.858	50	40	CDGB	
C/[N+]([O-])=C1\C(=O)[C@]2(C)CC[C@H]1[C@@]2(C)CBr	4137180	NJFGEVVMTPQGSP-GTKIXJIOSA-N	274.158	1.968	50	40	CDGB	
CC1(C)CC(=O)C=C(NNC(=O)COc2ccccc2)C1	12403613	ZGPFXGHSQKJJIL-UHFFFAOYSA-N	288.347	1.959	50	40	CDGB	
C[C@H](O)CCC(=O)NNC(=S)Nc1ccccc1	13658146	IUSMEQDCQNNKNR-VIFPVBQESA-N	267.354	1.165	50	40	CDGB	
CC(C)N1C[C@H](C(=O)NNc2ccc(F)cc2)CC1=O	46334133	PSLDCKFAKVAOTA-SNVBAGLBSA-N	279.315	1.526	50	40	CDGB	
O=C(NCc1ccccn1)C(=O)NN=C1CCCCCC1	59515830	DAVSKYRXUPFYFA-UHFFFAOYSA-N	288.351	1.524	50	40	CDGB	
C[C@H](Cl)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F	2641102	UDEKLBHATAMXDF-YFKPBYRVSA-N	294.660	1.786	50	40	CDGB	
CC(=O)NNC(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1	23198698	QTGNBGMDZGIHMR-HWKANZROSA-N	283.671	1.429	50	40	CDGB	
CC(=O)N/N=C/c1ccc(OCC(=O)OC(C)(C)C)cc1	408719609	ZLRJPRGRJKTOLO-CXUHLZMHSA-N	292.335	1.877	50	40	CDGB	
CCCc1[nH]nc2c1[C@]1(CN3CCC1CC3)C(C#N)=C(N)O2	39314923	AWIFSJBWJLVOSN-INIZCTEOSA-N	299.378	1.412	50	40	CDGB	
O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1cccnc1	246698	KFQYDHVVCXUQTM-NTUHNPAUSA-N	276.277	1.815	50	40	CDGB	
O=P(COCCO)(c1ccccc1)c1ccccc1	2300309	GGNWKQVPYGFWFU-UHFFFAOYSA-N	276.272	1.967	50	40	CDGB	
Cc1ccccc1NCC(=O)N/N=C/c1ccncc1	223338	UARSDBIUIHWZIX-VCHYOVAHSA-N	268.320	1.952	50	40	CDGB	
CC1(C)[C@@H]2CC[C@@]1(C(=O)NNc1ccccc1)C(=O)C2=O	100262009	ADFMRURSUCPWFR-BZNIZROVSA-N	286.331	1.704	50	40	CDGB	
O=C(O)/C=C\C(=O)NNc1ccc(Br)cc1	104333309	AQMKYMJEBCUZIK-WAYWQWQTSA-N	285.097	1.533	50	40	CDGB	
Cn1cc(C(=O)NNC(=O)c2cnccn2)c2ccccc21	10550713	QUCXUUDRYINDNO-UHFFFAOYSA-N	295.302	1.043	50	40	CDGB	
Cc1ccc2nc(SCC(=O)NN)cc(C)c2c1	4082984	PJZHSJAQBOSSTR-UHFFFAOYSA-N	261.350	1.934	50	40	CDGB	
Cc1cc(C)nc(NNC(=O)[C@@H]2C[C@@H]2c2ccco2)n1	49398698	DNZNBYFNDOAHON-WDEREUQCSA-N	272.308	1.933	50	40	CDGB	
CS(=O)(=O)NCCc1ccc(C(=O)CCl)cc1	4219167	AYNLOLMEXVSVJL-UHFFFAOYSA-N	275.757	1.200	50	40	CDGB	
CC(C)[C@@H](Br)C(=O)N1CCC(C(N)=O)CC1	19474086	CXHQTFXZIGXPOA-SECBINFHSA-N	291.189	1.130	50	40	CDGB	in-vitro
Cc1c(C(=O)N/N=C\c2cccnc2)sc(N)c1C#N	32620339	JMXNBXGKXHXHOK-IDUWFGFVSA-N	285.332	1.669	50	40	CDGB	
OB(O)c1ccc(-c2ccccc2C(F)(F)F)o1	198084543	YJOLYZRKTXWYON-UHFFFAOYSA-N	255.988	1.645	50	40	CDGB	
CC12C[C@@H]3C[C@H](C1)CC(CC(=O)NNC(N)=O)(C3)C2	12414311	RNBJDQOQTVXXTF-XYAOECAESA-N	265.357	1.683	50	40	CDGB	
O=C(NNc1ncccn1)[C@H]1Cc2cc(Cl)ccc2O1	46577208	LSSSUGRSJVXZHE-LLVKDONJSA-N	290.710	1.577	50	40	CDGB	
CCN(CC)c1ccc(C(=O)NNC(=O)C(C)C)cc1	12542733	PHBZWEJYLSQLJA-UHFFFAOYSA-N	277.368	1.950	50	40	CDGB	
O=C(O)c1ccccc1C(=O)NNC(=O)[C@H]1CC12CCC2	22017703	YCMOXWKCHCXSGT-LLVKDONJSA-N	288.303	1.336	50	40	CDGB	
COC1=CC(=O)C([C@@H](C)c2ccccc2)=C/C1=N\NC(N)=O	104227099	LAFLEFZKJSMCEO-LNLNWCRDSA-N	299.330	1.854	50	40	CDGB	
COc1ccccc1/C=C(\C#N)c1nc(N)nc(N(C)C)n1	10032750	GIUMRVAPNWXCMU-DHZHZOJOSA-N	296.334	1.593	50	40	CDGB	
CC(C)CCn1cc(C2CC(=O)OC(=O)C2)cn1	217686584	HGDZTNIXUWJPPY-UHFFFAOYSA-N	250.298	1.876	50	40	CDGB	
Cc1cccc(/C=N/NC(=O)c2cn3ccncc3n2)c1	43761209	KZRNJNXEASQWDY-CAOOACKPSA-N	279.303	1.802	50	40	CDGB	
NNC(=O)[C@@H]1CN(Cc2ccccc2)c2ccccc2O1	225330984	FEWACPXAOWYIRK-HNNXBMFYSA-N	283.331	1.444	50	40	CDGB	
CCc1ccc(/C=N/NC(=O)c2cnccn2)cc1	45374	CUXRIRXNPNHCDO-RQZCQDPDSA-N	254.293	1.803	50	40	CDGB	
CCCNC(=O)C(=O)N/N=C/c1c[nH]c2ccccc12	3081947	OJESYCWOYRPVCA-RQZCQDPDSA-N	272.308	1.144	50	40	CDGB	
CC[C@H](C)N(C(=O)CCl)[C@H]1CCS(=O)(=O)C1	3369795	OYNIAFDLRPXDLT-IUCAKERBSA-N	267.778	1.039	50	40	CDGB	
NC(=O)N/N=C1/[C@@H]2C[C@H]3C[C@@H](C2)[C@@H](Br)[C@@H]1C3	100422568	PPPMVQHIYNKBTH-XFJYBWCOSA-N	286.173	1.840	50	40	CDGB	
O=C1OC(=O)[C@H]2[C@H]1[C@@H]1OC[C@H]2c2c1cccc2[N+](=O)[O-]	104258000	AEKDKATZWIHCHJ-ZFHNAUHKSA-N	275.216	1.079	50	40	CDGB	
O=C(O)[C@H]1Cc2ccccc2CN1C(=O)CCl	3319667	VLTRMJIHFUUWHZ-SNVBAGLBSA-N	253.685	1.263	50	40	CDGB	in-vitro
CC(C)(C)c1ccc2c(c1)O[C@H](C(=O)NN)CO2	4549009	HGXARPJBJHGIBM-NSHDSACASA-N	250.298	1.114	50	40	CDGB	
CCCNC(=S)NNC(=O)c1csc(C)c1C	6934646	VKXJFNBTIVOTFT-UHFFFAOYSA-N	271.411	1.884	50	40	CDGB	
C[C@@H](C(=O)NN)S(=O)(=O)c1ccc(Cl)cc1Cl	95929492	RMPQSYCWXFZZKI-YFKPBYRVSA-N	297.163	1.146	50	40	CDGB	
COC(=O)[C@H]1CN(C(=O)CCl)c2ccccc2O1	12505029	DXODRALXPYVLGK-SNVBAGLBSA-N	269.684	1.192	50	40	CDGB	
NNC(=O)CC1CCN(Cc2ccccc2Cl)CC1	15423855	ZYWOECRYBCAFIP-UHFFFAOYSA-N	281.787	1.932	50	40	CDGB	
N#C/C(C(N)=O)=C1/C(=O)Nc2ccc(Br)cc21	12375039	DBBQHHBNAPLKKG-CLFYSBASSA-N	292.092	1.164	50	40	CDGB	
C/C(=N\NC(=O)c1cccnc1)c1ccc(O)cc1O	12362550	AJALSSFLADSDTM-CXUHLZMHSA-N	271.276	1.647	50	40	CDGB	
COc1ccc([C@@H]2CS(=O)(=O)C[C@@H]2Cl)cc1	2390644	XUJICAYIXOWBFT-QWRGUYRKSA-N	260.742	1.815	50	40	CDGB	
CCCCC(=O)NC(=S)NNC(=O)c1ccccc1O	4977082	YMYWCYRLSUCLSP-UHFFFAOYSA-N	295.364	1.218	50	40	CDGB	
Cc1cnc(C(=O)NNC(=O)c2cc(C)oc2C)cn1	3523700	GFFVNJSYEIKSKG-UHFFFAOYSA-N	274.280	1.070	50	40	CDGB	
CCOCCC(=O)NNC(=O)Nc1ccc(Cl)cc1	14663195	FNPDZWVZGHFAIV-UHFFFAOYSA-N	285.731	1.919	50	40	CDGB	
O=C1Nc2c(F)cc(F)cc2/C1=N/NC(=O)C1CC1	223752560	MUGNMJOHYXEILD-UHFFFAOYSA-N	265.219	1.147	50	40	CDGB	
Cc1ccc(C(=O)N/N=C/c2c(C)cc(O)cc2O)cn1	548978	WODVAWNJKQBALW-CAOOACKPSA-N	285.303	1.874	50	40	CDGB	
COc1ccc(Br)cc1/C=N/NC(N)=O	3572429	GBOKGPBPTMIDDD-LFYBBSHMSA-N	272.102	1.460	50	40	CDGB	
CC(C)N(CCCl)/N=N/c1nc2[nH]cnc(=O)c2[nH]1	1678766	OGBXWJXLHGQAMC-WUKNDPDISA-N	283.723	1.594	50	40	CDGB	
C=CCOc1ccc(C(=O)NNC(=O)OCC)cc1	30578958	BCSBXNBBBAEQIE-UHFFFAOYSA-N	264.281	1.642	50	40	CDGB	
CCCC(=O)[C@H](C[C@H](Cl)[N+](C)(C)C)C(=O)O	64219924	ZNDDVCUMPVORDL-WCBMZHEXSA-O	250.746	1.718	50	40	CDGB	
O=C1Nc2ncccc2O[C@H]1CCCBr	63110797	OHASRLNUBYAMTN-QMMMGPOBSA-N	271.114	1.956	50	40	CDGB	
C/C(=N\NC(=O)Cc1c(O)n[nH]c1C)c1ccc(F)cc1	4135640	AVWBMKMXMCRKOG-LZYBPNLTSA-N	290.298	1.646	50	40	CDGB	
COc1ccc(NCC(=O)N/N=C2/CCSC2)cc1	96703863	QNFIOIYOHWADSP-PTNGSMBKSA-N	279.365	1.716	50	40	CDGB	
NNC(=O)c1cc2c(N3CCCCC3)ncnc2s1	223464734	AZROPZFVOHMNEJ-UHFFFAOYSA-N	277.353	1.285	50	40	CDGB	
O=C(CCl)NCCC(=O)Nc1ccc(F)cc1	8733175	GNJXOAADDAVULR-UHFFFAOYSA-N	258.680	1.509	50	40	CDGB	
C=CCNC(=O)CC(=O)N/N=C/c1sccc1C	59435576	STSQLGOGHQTFDS-RIYZIHGNSA-N	265.338	1.199	50	40	CDGB	
CN(C)C(=O)/C(C#N)=C\c1cc([N+](=O)[O-])c(O)cc1O	59333605	MUTWGYSBVANIRS-BAQGIRSFSA-N	277.236	1.001	50	40	CDGB	
O=C(NNC(=O)C1CCCCC1)c1ccccc1O	3157903	CUDGAGFLEJWFIF-UHFFFAOYSA-N	262.309	1.734	50	40	CDGB	
COc1cc(OC)c(NC(=O)CCl)c(OC)c1	76322741	CWEDMVJMDAHJIH-UHFFFAOYSA-N	259.689	1.890	50	40	CDGB	
Cc1ccccc1C(=O)NNC(=O)Nc1ccccn1	48347831	IQVIECJODDMEDF-UHFFFAOYSA-N	270.292	1.857	50	40	CDGB	
Cc1nc2ccccn2c1C(=O)NNC(=O)c1cccn1C	9338108	YMJKPOHXPAFSSU-UHFFFAOYSA-N	297.318	1.056	50	40	CDGB	
CS(=O)(=O)[C@H](Cl)C(=O)c1ccccc1F	96517767	IIRGAFDNJLXZTH-VIFPVBQESA-N	250.678	1.618	50	40	CDGB	
COc1ccc(S(=O)(=O)N(C)C)cc1C(=O)Cl	11848490	KFODYSFLGQDJLD-UHFFFAOYSA-N	277.729	1.325	50	40	CDGB	
COc1c(OC)c(C(C)C)c2c(c1C(=O)O)C(=O)OC2=O	100686797	OZCYXQIBKKXZMC-UHFFFAOYSA-N	294.259	1.836	50	40	CDGB	
CC(=O)N/N=C/c1ccc(OCC(=O)O)c(Cl)c1	573099	QVAIOXNWPHQCHL-WLRTZDKTSA-N	270.672	1.273	50	40	CDGB	
O=C(Cc1ccccc1)N/N=C1/C(=O)Nc2ccccc21	6574943	FVNIJVLHFGZYKI-UHFFFAOYSA-N	279.299	1.702	50	40	CDGB	
CNC(=S)NNC(=O)[C@H](C)Oc1cccc(Cl)c1	6763128	STVCJIQQWRHSFC-ZETCQYMHSA-N	287.772	1.232	50	40	CDGB	
C/C(=N\NC(=O)CNC(=O)c1ccccc1)c1ccco1	4807174	KIRGLSSNWCIMNJ-GZTJUZNOSA-N	285.303	1.550	50	40	CDGB	
CC(C)(O)C(=O)N/N=C/c1cc(Cl)ccc1O	32578415	MEHXLDBOEUTLOY-AWNIVKPZSA-N	256.689	1.267	50	40	CDGB	
Cc1cc(NC(=O)NN(C)c2ccccc2)n(C)n1	48870864	RFQKBTQWSRZGFH-UHFFFAOYSA-N	259.313	1.901	50	40	CDGB	
CC(C)(C)OC(=O)N1CCC[C@H]1c1ccc(B(O)O)cc1	170030157	YYBYFRAZYQMGTM-ZDUSSCGKSA-N	291.156	1.438	50	40	CDGB	in-vitro
C[C@H](Cl)C(=O)NCCC(=O)Nc1ccccc1F	15423109	KQFQXEZXXJWTMQ-QMMMGPOBSA-N	272.707	1.898	50	40	CDGB	
Cc1ccsc1/C=N/NC(=O)CC(=O)NCC(C)C	4117872	KZBQQSSLZPTJDM-OVCLIPMQSA-N	281.381	1.669	50	40	CDGB	
C/C(=N\NC(=O)Cn1nc(C)cc1C)c1ccco1	7778587	AXEXTPFFIUHVPA-SDNWHVSQSA-N	260.297	1.633	50	40	CDGB	
Cc1nc(C(=O)NNC(N)=S)c(-c2ccccc2)s1	6320371	NXIUGEDPMRSIJZ-UHFFFAOYSA-N	292.389	1.597	50	40	CDGB	
CP12(OC(=O)c3ccccc31)OC(=O)c1ccccc12	104156213	IMHMEWLLJNCJQD-UHFFFAOYSA-N	286.223	1.991	50	40	CDGB	
COc1ccnc(NNC(=O)Cc2ccc3c(c2)CCC3)n1	46363976	WZPHNSYPTBZQKT-UHFFFAOYSA-N	298.346	1.660	50	40	CDGB	
Cn1cnnc1SCC(=O)N/N=C/c1ccccc1	527123	HHIFKXOXOBYYLV-NTUHNPAUSA-N	275.337	1.058	50	40	CDGB	
CCOC(=O)C(=O)/C(C#N)=C/Nc1ccc(C#N)cc1	100917184	GZTWLJNJNIXKIW-PKNBQFBNSA-N	269.260	1.510	50	40	CDGB	
C[C@@H]1C[C@@H]1C(=O)NNC(=O)c1cccc2cccnc12	95957203	OIHSSCCYNPDWJP-SKDRFNHKSA-N	269.304	1.652	50	40	CDGB	
O=c1[nH]nc(CBr)cc1C(F)(F)F	217048598	MSPKXXDHXUMTFV-UHFFFAOYSA-N	257.009	1.684	50	40	CDGB	
CNS(=O)(=O)c1ccc(CBr)cc1	40434198	PBYWHBSSCUIMDP-UHFFFAOYSA-N	264.144	1.490	50	40	CDGB	
CCS(=O)(=O)[C@@H](Cl)[C@H](O)c1ccc(N)cc1	96518929	QQHHCROJCCIDFV-NXEZZACHSA-N	263.746	1.302	50	40	CDGB	
O=S1(=O)C[C@H](NCc2ccccc2Cl)[C@@H](Cl)C1	575421342	OUPCQMJWCGGSOL-QWRGUYRKSA-N	294.203	1.834	50	40	CDGB	
CC1(C)CC(C)(C)c2cc(B(O)O)ccc2S1	169807777	JQYNBUVUZJYGAH-UHFFFAOYSA-N	250.172	1.918	50	40	CDGB	
O=C(CSc1ccccn1)N/N=C/c1cccnc1	195925	JMQFSMNIBJXXDB-CXUHLZMHSA-N	272.333	1.719	50	40	CDGB	
CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](Br)C1	75824182	JVRIILICSFSOJD-BQBZGAKWSA-N	266.135	1.362	50	40	CDGB	in-vitro
CCn1nccc1/C=C(/C#N)C(=O)NC1CCCC1	16989815	XUKDVVJYLLWDLE-LUAWRHEFSA-N	258.325	1.869	50	40	CDGB	
CNC(=S)NNC(=O)[C@@H](C)Oc1cc(C)cc(C)c1	8301095	UIXFXAMAUBUSRJ-SNVBAGLBSA-N	281.381	1.196	50	40	CDGB	
COc1ccc([N+](=O)[O-])cc1/C=C(\C#N)C(N)=S	408542467	JAQHJKLBDGKDDM-XBXARRHUSA-N	263.278	1.796	50	40	CDGB	
CCOc1nn(C)cc1NC(=O)CBr	256054377	WASOEVDYCXDQOO-UHFFFAOYSA-N	262.107	1.152	50	40	CDGB	
CC(C)NC(=O)C(=O)N/N=C/c1cc(Cl)ccc1O	6327582	QJZZAHWGSJOVBE-MKMNVTDBSA-N	283.715	1.020	50	40	CDGB	
N#CC1(C(N)=O)C[C@@H](Br)[C@H](Br)C1	162269	AJRQOPKXIAMEGM-RFZPGFLSSA-N	295.962	1.302	50	40	CDGB	
CC1(C)[C@@]2(C)NC(=O)[C@]1(C#N)C(C#N)=C(Br)N2	22173265	CGEWWTTYYKFYTQ-MNOVXSKESA-N	295.140	1.102	50	40	CDGB	
NNC(=O)Cn1nc(C(F)(F)F)c(Cl)c1C1CC1	2549592	DUHLWLNYIOTVQH-UHFFFAOYSA-N	282.653	1.423	50	40	CDGB	
O=C(NNC(=O)c1ccccc1)NC(C1CC1)C1CC1	29730021	UPOTWKFUKONBAD-UHFFFAOYSA-N	273.336	1.819	50	40	CDGB	
CC(C)CNC(=O)CC(=O)N/N=C\c1ccc(O)cc1	58885159	DWNLTLUFBIIYCA-SXGWCWSVSA-N	277.324	1.005	50	40	CDGB	
O=C(N/N=C/c1ccccc1F)C(=O)Nc1ccccc1	59386434	GLULKJSLJDRCTL-LICLKQGHSA-N	285.278	1.915	50	40	CDGB	
COC(=O)[C@H]1C[C@H](Cl)CN1C(=O)c1ccco1	1393281	UAMXCZPAQVANPU-JGVFFNPUSA-N	257.673	1.275	50	40	CDGB	
C[C@H]1C[C@@H]1C(=O)NNC(=O)CN1CCCc2ccccc21	12527075	KCKKZEAYURGQPA-AAEUAGOBSA-N	287.363	1.243	50	40	CDGB	
O=C(CCl)Nc1ccccc1S(=O)(=O)C(F)F	12504999	ZYRPHAUIURJULC-UHFFFAOYSA-N	283.683	1.860	50	40	CDGB	
CCN(CC1CCN(C(=O)CCl)CC1)C(C)=O	83320886	OZDIDZVOJUGNTH-UHFFFAOYSA-N	260.765	1.332	50	40	CDGB	
COc1cc(/C=C(\C#N)C(N)=O)ccc1OC(C)=O	40889474	HAPHDFKGWNALQX-BJMVGYQFSA-N	260.249	1.013	50	40	CDGB	
CN1CC[C@](O)(c2ccccc2)[C@H](Br)C1	5551284	JJIYZHKIFNMGQI-NEPJUHHUSA-N	270.170	1.973	50	40	CDGB	
N#CSCC1=CS(=O)(=O)C[C@H]1Br	5613056	NIWDLKLDBJOWSW-ZCFIWIBFSA-N	268.157	1.276	50	40	CDGB	
COc1ccccc1-c1nnc2n1NC(N)=C(C#N)S2	12322866	KKURAIADYOQWQA-UHFFFAOYSA-N	286.320	1.254	50	40	CDGB	
CCC1(CC)[C@@H]2NC(=O)[C@]1(C#N)C(C#N)=C(Cl)N2	100218619	XATNHFQCPDWZDC-CABZTGNLSA-N	264.716	1.336	50	40	CDGB	
O=C1c2cc3c(cc2C[C@@H]1Br)OCCO3	491387	TZHLPRNWROIVHJ-QMMMGPOBSA-N	269.094	1.960	50	40	CDGB	biogenic
C=CCNC(=S)NNC(=O)CSc1ccccc1	4619606	HLLRVIMFMQFXRL-UHFFFAOYSA-N	281.406	1.460	50	40	CDGB	
Cc1cccc(NCC(=O)N/N=C\c2ccccn2)c1	4798133	RYBDJJMLNQERKN-ZDLGFXPLSA-N	268.320	1.952	50	40	CDGB	
CCCC/C(C)=N\NC(=O)C(=O)NCc1ccccn1	59515703	NOVGCELYNMVNTF-BOPFTXTBSA-N	276.340	1.380	50	40	CDGB	
COC(=O)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1	491913	MNLYIJWSKAZABS-VZUCSPMQSA-N	257.633	1.938	50	40	CDGB	
C[C@H](O)C(=O)N/N=C/c1ccccc1C(F)(F)F	59459567	GHLAHBYXLZACGH-CKLBDGOISA-N	260.215	1.536	50	40	CDGB	
COc1cccc2cc(C(N)=C(C#N)C#N)c(=O)oc12	17917807	DGXQHUVVTYVROA-UHFFFAOYSA-N	267.244	1.519	50	40	CDGB	
NNC(=O)c1cc(O)c(OCc2ccccc2)c(O)c1	4715632	MAMPUSIALQYZFV-UHFFFAOYSA-N	274.276	1.280	50	40	CDGB	
COC(=O)NNC(=O)c1cc2ccccc2s1	9376636	NXPBTVALFADUMG-UHFFFAOYSA-N	250.279	1.902	50	40	CDGB	
Cc1ccccc1C(=O)[C@@H](Br)S(C)(=O)=O	96517850	JMELKUCTFDUTSK-JTQLQIEISA-N	291.166	1.943	50	40	CDGB	
Cc1ccc(OCC(=O)NNC(=O)CCl)cc1C	334160695	KAUQYVDNCDUYPA-UHFFFAOYSA-N	270.716	1.068	50	40	CDGB	
C=CCNC(=O)C(=O)N/N=C/c1ccc(C(C)C)cc1	3057490	SOJQOZYTWASSIK-LICLKQGHSA-N	273.336	1.562	50	40	CDGB	
CCC(=O)NNC(=O)COc1ccc(Cl)cc1C	5710720	OOMTWJWGQUGWFT-UHFFFAOYSA-N	270.716	1.585	50	40	CDGB	
O=C(NNC(=O)C1CC1)c1cc(-c2ccccc2F)on1	40087369	ZVHWHOPSPNJDSG-UHFFFAOYSA-N	289.266	1.652	50	40	CDGB	
O=C(CCCO)N/N=C\c1cccc(Br)c1	32124959	XPGIOUNXPJODRB-JYRVWZFOSA-N	285.141	1.672	50	40	CDGB	
C[C@@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@H]13)[C@@H]2I	104146660	DJUDGPJYQLDVSW-ACQOQSQZSA-N	278.089	1.617	50	40	CDGB	
Cc1ccccc1NC(=O)C(=O)NN=C1CCN(C)CC1	58176937	KNMUVDLQUZHRLM-UHFFFAOYSA-N	288.351	1.131	50	40	CDGB	
O=C(N/N=C1/CCc2c(O)cccc21)c1ccccn1	98054197	ATSJZFZBUVSSRJ-ATVHPVEESA-N	267.288	1.868	50	40	CDGB	
COc1cccc(S(=O)(=O)O)c1CCBr	199753394	XNAWVRXXGDWDIL-UHFFFAOYSA-N	295.154	1.879	50	40	CDGB	
COc1c(B(O)O)cc(C(C)(C)C)cc1C(C)(C)C	196847773	KZAXJMSJWVZEPU-UHFFFAOYSA-N	264.174	1.970	50	40	CDGB	
Cc1ccccc1[C@@H](O)[C@H](Br)S(C)(=O)=O	96519041	REPCVODPSRXQBG-NXEZZACHSA-N	293.182	1.794	50	40	CDGB	
CCOC(=O)NC(=O)/C(C#N)=C\Nc1ccccc1	100219565	UVXRBXJEEULFPD-KTKRTIGZSA-N	259.265	1.779	50	40	CDGB	
C[C@H]1CN[P@@](=O)(N(CCCl)CCCl)O1	1715264	QOFSLGSIIWFEPT-WJWGPLDTSA-N	261.089	1.882	50	40	CDGB	
COc1cc(NC/C(C)=N/NC(N)=O)c2ncccc2c1	4825046	FGFLUKMSILMZDS-GIJQJNRQSA-N	287.323	1.700	50	40	CDGB	
Cc1nnc(NNC(=O)CCc2cccc(F)c2)nc1O	36803435	NXNQZSDTZSZYHI-UHFFFAOYSA-N	291.286	1.101	50	40	CDGB	
Cc1cc(C(=O)NN)c2c(C)nn(-c3ccc(F)cc3)c2n1	12394516	ZNYDSCBVZAYJJZ-UHFFFAOYSA-N	299.309	1.780	50	40	CDGB	
Cc1ccn2c(C(=O)NN=C3CCN(C)CC3)c(C)nc2c1	58176113	YJLMWNONTVTPLE-UHFFFAOYSA-N	299.378	1.763	50	40	CDGB	
Cc1ccccc1OCC(=O)NN=C1CCN(C)CC1	57347678	LYUPTJHGFUVMDG-UHFFFAOYSA-N	275.352	1.572	50	40	CDGB	
C[C@H]1Cc2cc(C(=O)CCl)ccc2N1S(C)(=O)=O	3440415	XMQKAOPPPSIZOK-QMMMGPOBSA-N	287.768	1.819	50	40	CDGB	
COc1cc(O)cc(C[C@H](O)C[C@H](O)C(Cl)Cl)c1	85907279	MMMZDSQYAMMVEG-ONGXEEELSA-N	295.162	1.859	50	40	CDGB	biogenic,in-vitro
Cc1ccc(C(=O)NNc2ncc(F)c(=N)[nH]2)cc1	408721869	MHBNOXPESUWGMC-UHFFFAOYSA-N	261.260	1.094	50	40	CDGB	
CC(=O)N(C[C@@H]1CCCN1C(=O)CCl)C1CC1	79417118	XCDMQILBJRUNJT-NSHDSACASA-N	258.749	1.227	50	40	CDGB	
CC(C)(C(=O)NN)c1csc(-c2cccnc2)n1	78404204	MOUSCZBLYFTRMS-UHFFFAOYSA-N	262.338	1.473	50	40	CDGB	
COC(=O)/C(=C\NNC(=O)OC(C)(C)C)C(F)(F)F	96171701	PCOJHSXDZVAIAJ-AATRIKPKSA-N	284.234	1.635	50	40	CDGB	
CCO[Si](CCCn1cc[n+](C)c1)(OCC)OCC	196126052	GATMMPLPWMZYAP-UHFFFAOYSA-N	287.456	1.751	50	40	CDGB	
CN(C)CCNC(=O)/C(C#N)=C/c1ccc(F)cc1	1809239	WQNAVVSPCQIXDS-FMIVXFBMSA-N	261.300	1.410	50	40	CDGB	
C/C(=N\NC(=O)c1ccncc1)c1c(O)cc(C)oc1=O	5232283	RHEUHNUJZWLJTM-CXUHLZMHSA-N	287.275	1.203	50	40	CDGB	
CCOC(=O)/C(C#N)=C/c1ccc(OCC(=O)O)cc1	6209232	QRRADHRLKWQGRC-YRNVUSSQSA-N	275.260	1.620	50	40	CDGB	
O=C(N/N=C\c1ccccn1)[C@H](O)c1ccccc1	5684800	MKHMXOHHUMKAJA-YDRQLGOLSA-N	255.277	1.265	50	40	CDGB	
Cc1cc(C(=O)N/N=C/c2ccc(N(C)C)o2)no1	1009100	AXPZWRKKCUWYKW-NTUHNPAUSA-N	262.269	1.406	50	40	CDGB	
O=C(Cc1cccc(F)c1)NNC(=O)c1ccccc1F	8275023	MJYWWOVLHZBNIU-UHFFFAOYSA-N	290.269	1.969	50	40	CDGB	
CCN(CC)c1ccc([N+](=O)[O-])cc1/C=N/NC(N)=O	4106508	YMCKPVQDWGQABA-RIYZIHGNSA-N	279.300	1.443	50	40	CDGB	
Cc1nc2c([nH]1)OC(N)=C(C#N)[C@@H]2c1cccc([N+](=O)[O-])c1	5818060	OZDFMKADCKJSTG-NSHDSACASA-N	297.274	1.845	50	40	CDGB	
Cc1cccc(C(=O)[C@H](Br)S(C)(=O)=O)c1	96517853	RFPYVYRMOCZZIW-SNVBAGLBSA-N	291.166	1.943	50	40	CDGB	
NC(=O)NNC(=O)Nc1cccc(C(F)(F)F)c1	5568886	MQDLWMDNYFKYRY-UHFFFAOYSA-N	262.191	1.410	50	40	CDGB	
CCOC(=O)N/N=C/c1ccc(OC)c(OC)c1	171961	ADTHMMLNHOJUAX-MDWZMJQESA-N	252.270	1.784	50	40	CDGB	
CNC(=S)NNC(=O)CSCc1ccccc1C	17009068	LNIFVFFWKNAZLV-UHFFFAOYSA-N	283.422	1.353	50	40	CDGB	
CC(C)=NNC(=O)C(=O)Nc1cccc(Br)c1	59515757	PZARJFGLMXQCQF-UHFFFAOYSA-N	298.140	1.900	50	40	CDGB	
C=CCc1cc(/C=N/NC(C)=O)cc(OCC)c1O	59302240	YIMGNZVLENJMDP-OQLLNIDSSA-N	262.309	1.989	50	40	CDGB	
O=C(Cc1noc2ccccc12)NNC(=O)c1ccco1	8238798	OTNPLWKVPXBOIF-UHFFFAOYSA-N	285.259	1.425	50	40	CDGB	
N#CC1=CCN(S(=O)(=O)c2ccc(Cl)nc2)CC1	96003795	LDBFUNSIIZJQTM-UHFFFAOYSA-N	283.740	1.579	50	40	CDGB	
CCOc1cc(C(=O)NN)ccc1O[C@H](C)CC	216882695	KJGPBNFMIWAYAL-SECBINFHSA-N	252.314	1.866	50	40	CDGB	
C[C@@H](Br)C(=O)Nc1cnn(CCF)c1	95093813	PIPRPILUJSYIAM-ZCFIWIBFSA-N	264.098	1.575	50	40	CDGB	
NNC(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1	32579325	CDWTZLKDVZCXPZ-UHFFFAOYSA-N	262.096	1.312	50	40	CDGB	
Cc1cc(C(=O)N/N=c2/sc3ccccc3n2C)on1	105396114	IHUYDQYZPSIZQA-FYWRMAATSA-N	288.332	1.782	50	40	CDGB	
Cc1cc(/C=C(\C#N)C(N)=O)c(C)cc1/C=C(\C#N)C(N)=O	3174645	CXFPXLAPEHSXAZ-ACFHMISVSA-N	294.314	1.088	50	40	CDGB	
C[C@H](Cl)C(=O)N[C@@H](C)c1ccc(S(N)(=O)=O)cc1	35222648	AYMWXTIHOJTITC-YUMQZZPRSA-N	290.772	1.139	50	40	CDGB	
CC/C(C)=N/NC(=O)COc1ccc([N+](=O)[O-])cc1	13940389	HRLKRMGQSJPPOP-UKTHLTGXSA-N	265.269	1.876	50	40	CDGB	
CCOc1cc(/C=C/C(=O)NN)cc(Cl)c1OC	193441880	YAEVLEUYIMRTLP-SNAWJCMRSA-N	270.716	1.750	50	40	CDGB	
C/C=C/C(=O)OCC(=O)NNC(=O)c1ccc(Cl)cc1	5463069	XICRCYANKFSGDX-NSCUHMNNSA-N	296.710	1.220	50	40	CDGB	
O=C(C[n+]1ccccc1)N/N=C/C=C\c1ccccc1	16789648	SWGXMMWCGMLJDL-OBZOKPQWSA-O	266.324	1.790	50	40	CDGB	
COc1cccc(C(=O)NNC(=O)c2ccccn2)c1	832006	NNCRMNZMWXKUNC-UHFFFAOYSA-N	271.276	1.165	50	40	CDGB	
O=C1O[C@@H](CCl)CC12C[C@H](CCl)OC2=O	1584753	HWZHLKQPHKYGQI-RAJUTSIHSA-N	253.081	1.081	50	40	CDGB	
Cn1cccc1/C=N/NC(=O)[C@@H]1COc2ccccc2O1	528638	PGSZLISEIIHPME-FSEGOYHTSA-N	285.303	1.315	50	40	CDGB	
O=C1[C@H]2CC(Cl)=CC[C@H]2C(=O)N1CCBr	100587444	KWKJFLNDIIFHKD-SFYZADRCSA-N	292.560	1.899	50	40	CDGB	
O=C(NNC(=O)C1CC1)c1ccc(Br)cc1	3612133	BITPSKOGVGTESR-UHFFFAOYSA-N	283.125	1.620	50	40	CDGB	
COc1ccc(N2C[C@H](C(=O)Cl)CC2=O)cc1[N+](=O)[O-]	45952957	XNCCUQCJRQLGGM-SSDOTTSWSA-N	298.682	1.722	50	40	CDGB	
CSc1ncc(C(=O)NN)c(NCc2ccccc2)n1	223463058	KXUHPGLTWFWUCV-UHFFFAOYSA-N	289.364	1.414	50	40	CDGB	
CCOC(=O)CN1C=CC=C/C1=C(/C#N)C(=O)OCC	257173176	FTCKFEMGROBOBP-VAWYXSNFSA-N	276.292	1.276	50	40	CDGB	
CC(C)=NNC(=O)c1n[nH]c(C)c1/N=N\N(C)C	104127823	WLFCNWZJZWJLHQ-PEZBUJJGSA-N	251.294	1.404	50	40	CDGB	
CCOc1ccc(NCCC(=O)NN)cc1OCC	64873713	UNYROHITBBLHQY-UHFFFAOYSA-N	267.329	1.276	50	40	CDGB	
Cc1c(/C=N/NC(=O)c2cccnc2)cc(C#N)n1C	3335336	PROKYNFAJVHADH-RQZCQDPDSA-N	267.292	1.364	50	40	CDGB	
Cc1cc(C)nc(NNC(=O)CN(C)c2ccccc2)n1	64458187	JRQDKOJDGVASEU-UHFFFAOYSA-N	285.351	1.673	50	40	CDGB	
N#Cc1ccc(OCC(=O)NN=C2CCCC2)cc1	5164422	GWAIIWCBXZNSBA-UHFFFAOYSA-N	257.293	1.983	50	40	CDGB	
COc1ccc(CC(=O)N/N=C/c2cccnc2)cc1OC	5514241	YAFRDFQJFYWISG-WOJGMQOQSA-N	299.330	1.792	50	40	CDGB	
CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)NN	218706651	ALYUICWIHDYQMZ-JTQLQIEISA-N	269.732	1.084	50	40	CDGB	
CC(C)OCCCn1c(CCl)cnc1S(C)(=O)=O	47219309	YOOHTMXCXHUOIW-UHFFFAOYSA-N	294.804	1.841	50	40	CDGB	
CCCCOCc1cc(C(=O)NN)ccc1OC	224432787	CSGAIZMFZMWZDU-UHFFFAOYSA-N	252.314	1.615	50	40	CDGB	
NC(=O)N/N=C(\C[C@@H]1OC(=O)c2ccccc21)c1ccco1	5824041	GQDWRGMCFBRNHV-HNEYUBDGSA-N	299.286	1.954	50	40	CDGB	
Cc1nc(C)c(C(=O)NNC(=O)c2ccccc2)s1	5258542	XOLWKKVHLXZCJA-UHFFFAOYSA-N	275.333	1.835	50	40	CDGB	
N[C@@H](CSSc1ccccc1C(=O)O)C(=O)O	1579494	SYCGYWFLRDXWDE-ZETCQYMHSA-N	273.335	1.537	50	40	CDGB	
COc1cc(/C=C(\C#N)S(C)(=O)=O)cc(Cl)c1O	9640514	SGZHIYIJUYUHGK-FPYGCLRLSA-N	287.724	1.963	50	40	CDGB	
O=C(N/N=C/c1cccc(O)c1)c1cc(O)c(O)c(O)c1	2744403	NFIAYBVNMSNCEQ-VIZOYTHASA-N	288.259	1.273	50	40	CDGB	
Cc1cc(C)nc(NNC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)n1	106523790	HNJLZFVBQHJCEY-SDDRHHMPSA-N	260.341	1.973	50	40	CDGB	
Cc1ccc(NC(=O)C(=O)NN=C2CCCC2)cc1	4611373	XJSYHVLFKXRYEM-UHFFFAOYSA-N	259.309	1.980	50	40	CDGB	
O=C(CCl)Nc1cccc(N2CCCC2=O)c1	9596240	ZLKNMNXYMFJRNP-UHFFFAOYSA-N	252.701	1.991	50	40	CDGB	
O=C(NNC(=O)C1CC1)c1cc(Cl)c2c(c1)OCO2	19174498	QOIILRSYDCNPBX-UHFFFAOYSA-N	282.683	1.240	50	40	CDGB	
CC(=O)N(C(C)C)[C@@H]1CCCC[C@H]1NC(=O)CCl	79417108	SWZKQRZUBOTOCY-VXGBXAGGSA-N	274.792	1.910	50	40	CDGB	
CC1(C)C(=O)[C@H](Br)C(=O)[C@@H]1Br	140201862	SARUQYPAULJFPJ-WUJLRWPWSA-N	283.947	1.691	50	40	CDGB	
NNC(=O)C[C@@](O)(c1ccccc1)C1CCCCC1	95117335	JEXDUEIXQUXKOD-OAHLLOKOSA-N	262.353	1.835	50	40	CDGB	
NNC(=O)c1ccccc1NC(=O)c1cccs1	79676	HPKUGSVZBXJAKZ-UHFFFAOYSA-N	261.306	1.604	50	40	CDGB	
CC(C)NC(=O)C(=O)NN=C1C2CC3CC(C2)CC1C3	8217634	PVQRJZKSLQDJKJ-UHFFFAOYSA-N	277.368	1.439	50	40	CDGB	
NNC(=O)c1ccn(COc2ccc(F)c(Cl)c2)n1	2535604	JSFAWMANUCBPDJ-UHFFFAOYSA-N	284.678	1.316	50	40	CDGB	
CCOC(=O)/C(C#N)=C/c1ccc2c(c1)OCCO2	5067844	OTQYDABPNKJUFH-YRNVUSSQSA-N	259.261	1.928	50	40	CDGB	
CC(=O)N[C@@]1(C(Cl)Cl)N=C(c2ccccc2)N=C1N	6158742	GADJYIIGJIRVOS-LBPRGKRZSA-N	299.161	1.440	50	40	CDGB	
CCNC(=S)NNC(=O)CCCOc1ccccc1	7975467	JWSDDYBMEFTFHN-UHFFFAOYSA-N	281.381	1.361	50	40	CDGB	
NNC(=O)CSc1ccc(C(F)(F)F)cn1	70152322	DQCPBINQBYYLOT-UHFFFAOYSA-N	251.233	1.182	50	40	CDGB	
COc1c(O)cccc1C=NNC(=O)Cn1ccnc1C	13108995	INDQTZJOFHYTJG-UHFFFAOYSA-N	288.307	1.056	50	40	CDGB	
CC[C@@H](/C=N/NC(N)=O)c1cccc(OC)c1OC	5541313	YAORUCCSJYYVPN-HVIDBACLSA-N	265.313	1.852	50	40	CDGB	
Cc1cccc(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])c1	65691	OJVDKIZEKRQNQK-UHFFFAOYSA-N	299.286	1.978	50	40	CDGB	
Cc1occc1C(=O)NNC(=O)c1ccc(F)cc1	256104	PTCDGSPNXGZOGF-UHFFFAOYSA-N	262.240	1.802	50	40	CDGB	
CCN1C(=O)/C(=N\NC(=O)c2ccncc2)c2ccccc21	18276745	CBTNTNKVSNJYDY-JXAWBTAJSA-N	294.314	1.582	50	40	CDGB	
COC(=O)Oc1ccc(/C=N/NC(C)=O)cc1OC	408861530	BPFWUNJZTSLEEA-NTUHNPAUSA-N	266.253	1.310	50	40	CDGB	
Cc1[nH]c2ccccc2c1/C=C(/C#N)C(=O)NCCO	16991556	IPAWBUZMJACARM-FLIBITNWSA-N	269.304	1.492	50	40	CDGB	
CC(C)CNC(=O)C(=O)N/N=C/c1cc(Cl)ccc1O	6326175	CNXDHYRQPMQILN-FRKPEAEDSA-N	297.742	1.268	50	40	CDGB	
CCOC(=O)NNC(=O)c1ccc2nc(C)c(C)nc2c1	45574469	ULMURBZSGLJXSF-UHFFFAOYSA-N	288.307	1.638	50	40	CDGB	
N#CC1=C(N)O[C@@H](c2cccc([N+](=O)[O-])c2)C1(C#N)C#N	1648004	DWWNSYZALARLDF-NSHDSACASA-N	281.231	1.394	50	40	CDGB	
O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccccc1O	253431	CGSSNDWGXFGLRE-MHWRWJLKSA-N	299.286	1.993	50	40	CDGB	
CSc1ncccc1C(=O)OCC(=O)/C(C#N)=C(/C)N	104636438	IANBRKJZWBWVID-NTMALXAHSA-N	291.332	1.286	50	40	CDGB	
C/C(N)=C(\C#N)C(=O)COC(=O)CSc1ccccc1	104853133	LDXGIKFCGDRSKB-BENRWUELSA-N	290.344	1.647	50	40	CDGB	
Cc1nn(C)cc1/C=C(\C#N)C(=O)Nc1cccc(O)c1	61720505	GHOZXVOKQHVJJZ-IZZDOVSWSA-N	282.303	1.980	50	40	CDGB	
Cc1ccccc1OCC(=O)NNC(=O)c1ccco1	3253150	ZOWHOKJEVAUCIM-UHFFFAOYSA-N	274.276	1.428	50	40	CDGB	
O=C(N/N=C/c1cccnc1)c1nc2ccccc2c(=O)[nH]1	4865270	FNDIZSYBVSMNJF-RQZCQDPDSA-N	293.286	1.082	50	40	CDGB	
CCS(=O)(=O)[C@H](Cl)[C@@H](O)c1ccccc1F	96518954	TWFDNROCIBIWPI-UWVGGRQHSA-N	266.721	1.859	50	40	CDGB	
Cc1ccc2nc(C)cc(O[C@H](C)C(=O)NN)c2c1	98087194	VIGYWKIQVSNUCY-SNVBAGLBSA-N	259.309	1.609	50	40	CDGB	
COc1cccc(/C=N/NC(=O)c2ccccn2)c1	232293	KSPFSQYVDZSUGC-MHWRWJLKSA-N	255.277	1.854	50	40	CDGB	
CCOC(=O)[C@@H](Cl)NNc1ccccc1[N+](=O)[O-]	5592541	NIZUKZOCFHNGKZ-VIFPVBQESA-N	273.676	1.639	50	40	CDGB	
NC(=O)C(=O)N/N=C/c1c2ccccc2cc2ccccc12	5904485	PDDXVBZCKDTEFW-VXLYETTFSA-N	291.310	1.928	50	40	CDGB	
C[C@@H]1C(C#N)=C(N)OC2=C1C(=O)c1ccccc1C2=O	20086707	JMUIWFZUCPJXKV-SSDOTTSWSA-N	266.256	1.680	50	40	CDGB	
CCN(CC)C1=C(Cl)C(=O)[C@@H](Cl)C12OCCO2	269470	ZZZJPDVPCCUZNM-SECBINFHSA-N	280.151	1.712	50	40	CDGB	
O=C1CCC/C(=N/NC(=O)Cc2cn3ccsc3n2)C1	103458092	YMKCSVDTXLHOHK-DHDCSXOGSA-N	290.348	1.554	50	40	CDGB	
CS(=O)(=O)[C@@H](Br)I	110763298	HRCKGSYHJLXFCE-REOHCLBHSA-N	298.927	1.145	50	40	CDGB	
COC(=O)CCC(=O)Oc1ccc([N+](=O)[O-])cc1	4599352	IZRPDUVCUBCZRR-UHFFFAOYSA-N	253.210	1.453	50	40	CDGB	
CC(C)C[C@@H](N)C(=O)NNC(=O)C1CCCCC1	49845639	SZMYABYTRPHCED-LLVKDONJSA-N	255.362	1.088	50	40	CDGB	
COc1ccc(/C=C\C(=O)NN)c(Cl)c1OC	90515700	XDUQFMKRVAWHJI-XQRVVYSFSA-N	256.689	1.360	50	40	CDGB	
Cc1ccc(CC(=O)NNC(=O)NCC(F)(F)F)cc1	48832040	LYVWKSOGSUJNBI-UHFFFAOYSA-N	289.257	1.430	50	40	CDGB	
O=C(N/N=C/c1cccs1)C(=O)Nc1ccccc1F	3085311	YRLOXQSLAFERES-OVCLIPMQSA-N	291.307	1.976	50	40	CDGB	
Cc1cccc(OCC(=O)NNC(=O)c2ccncc2)c1	569246	RSKOONYLVWFOTB-UHFFFAOYSA-N	285.303	1.230	50	40	CDGB	
NNC(=O)c1ccc(COc2ccc(F)cc2F)o1	2568596	IYPZIRZJHYEIRY-UHFFFAOYSA-N	268.219	1.740	50	40	CDGB	
C[C@@]12CN(Cc3ccccc3)C[C@]1(C)C(=O)OC2=O	100235354	CGEZSUAGBOGSIB-GASCZTMLSA-N	259.305	1.598	50	40	CDGB	
NNC(=O)c1nc(-c2ccccc2)n2c1CCCCC2	12602797	PARRCDRRBHQHOX-UHFFFAOYSA-N	270.336	1.880	50	40	CDGB	
CCCCCC(=O)NNC(=O)c1ccccc1O	12747016	HMTBPVKDEXDZCO-UHFFFAOYSA-N	250.298	1.734	50	40	CDGB	in-vitro
O=C(NNC(=O)c1ccc([N+](=O)[O-])s1)c1ccccc1	5273414	LGPXZRHYAXCWNX-UHFFFAOYSA-N	291.288	1.731	50	40	CDGB	
CC1(C)OCCC(C=C(C#N)C#N)=C1N1CCOCC1	19805247	FMJOIOJYAIHSGF-UHFFFAOYSA-N	273.336	1.745	50	40	CDGB	
CC(C)(C)OC(=O)NCCI	32301852	AOEDOXQZANMVHL-UHFFFAOYSA-N	271.098	1.946	50	40	CDGB	in-vitro
CC(=O)Nc1ccc(/C=N/NC(=O)c2cccnc2)cc1	3573160	VYKMDAMZGBOXTL-RQZCQDPDSA-N	282.303	1.804	50	40	CDGB	
N#CCC(=O)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1	4513400	CUCZFGMOTONJRR-AWNIVKPZSA-N	266.644	1.612	50	40	CDGB	
COC(=O)/C(C#N)=C\c1cc(OC)c2c(c1OC)OCO2	15085620	AVGZVFUOXZYFPY-WTKPLQERSA-N	291.259	1.512	50	40	CDGB	
CC1=C(C#N)[C@@H](c2ccccc2)C(C)=[N+]([O-])[C@]1(C#N)C(N)=O	3058500	PWKQLBSTFHJHAA-ZBFHGGJFSA-N	294.314	1.343	50	40	CDGB	
O=C(CCC1CCCCC1)NNC(=O)c1cnccn1	208208	QFLCGVNCANAGRY-UHFFFAOYSA-N	276.340	1.598	50	40	CDGB	
COc1ccc(/C=N/NC(=O)C(=O)NC2CCCC2)cc1	59515569	HTBBKGAWHMMUFC-MHWRWJLKSA-N	289.335	1.204	50	40	CDGB	
NC(=O)C(=O)N/N=C/c1cccc(OCc2ccccc2)c1	3575407	HVFCCAFNTCKGQG-VCHYOVAHSA-N	297.314	1.201	50	40	CDGB	
COc1cc(/C(C)=N/NC(=O)c2ccccn2)ccc1O	13897444	HFYOUACLVWIGFH-LICLKQGHSA-N	285.303	1.950	50	40	CDGB	
O=C(N/N=C/c1cccnc1)C(=O)Nc1ccccc1F	4499501	UEXOPBJGDFPEGL-RQZCQDPDSA-N	286.266	1.310	50	40	CDGB	
Cn1cccc1CC(=O)N/N=C\c1ccccc1[N+](=O)[O-]	28350878	RVSLLVWIINBVFI-GDNBJRDFSA-N	286.291	1.626	50	40	CDGB	
NNC(=O)COc1c(Cl)cc(Cl)cc1[N+](=O)[O-]	226241038	CXYPHTMMGWYKKI-UHFFFAOYSA-N	280.067	1.270	50	40	CDGB	
COc1ccccc1/C=N/NC(=O)[C@H](O)c1ccccc1	487256	JFVAHZFHWXGDFV-QAEAHILHSA-N	284.315	1.879	50	40	CDGB	
O=C(Cc1ccccc1)NNC(=O)[C@H]1CC=CCC1	243174	MICKIOCYIUPUDX-ZDUSSCGKSA-N	258.321	1.733	50	40	CDGB	
O=C(NC(=S)NNC(=O)c1cccs1)c1ccco1	4950509	AYHGIEHEFRUORL-UHFFFAOYSA-N	295.345	1.290	50	40	CDGB	
C=CCc1cc(/C=N/NC(=O)CC#N)cc(OC)c1O	566258	KROBWOPOBLTVMM-CXUHLZMHSA-N	273.292	1.493	50	40	CDGB	
CN(C)C(=O)/C(C#N)=C\c1ccc(OCC#N)cc1	59333745	CYIXIBVTSGVTSV-XFXZXTDPSA-N	255.277	1.584	50	40	CDGB	
C[C@H](Oc1ccc(F)cc1)C(=O)NNC(=O)C1CCCC1	8239393	NSJXLXHGILXVGV-JTQLQIEISA-N	294.326	1.931	50	40	CDGB	
O=C(CCl)Nc1cccc(C(=O)NC2CC2)c1	9428892	CYGNXVSSDGCYHR-UHFFFAOYSA-N	252.701	1.756	50	40	CDGB	
COc1ccc(C(=O)N/N=C/c2cccc(O)c2)c(O)c1	409392699	RJUYPXMBCDQBEV-CXUHLZMHSA-N	286.287	1.870	50	40	CDGB	
NNC(=O)c1cccn1-c1ccc(Br)cc1	223730244	MRIOQYCOJUSSHO-UHFFFAOYSA-N	280.125	1.843	50	40	CDGB	
Cc1ccc(CCC(=O)NNC(=O)c2ccccc2)o1	91298	XPXGRRSFOYOGLY-UHFFFAOYSA-N	272.304	1.982	50	40	CDGB	
C=CCNC(=S)NNC(=O)COc1ccc(C)cc1C	2550065	GGANDAXBRALHIZ-UHFFFAOYSA-N	293.392	1.364	50	40	CDGB	
N#CC(C#N)=C(N)/C(C#N)=C/c1cccc([N+](=O)[O-])c1	103750740	YSYUTHLMIXAIMS-ONNFQVAWSA-N	265.232	1.762	50	40	CDGB	
NNC(=O)c1ncn2c1nnc1c3ccccc3ccc12	1418854	ZHGANQNIWUZXEP-UHFFFAOYSA-N	278.275	1.034	50	40	CDGB	
CCSc1ncc(/C=C(/C#N)S(C)(=O)=O)n1C	12860746	UCEUGRYICLEBTR-UITAMQMPSA-N	271.367	1.441	50	40	CDGB	
Cc1ccc(C(=O)NNC(=O)c2ccccn2)c(O)c1	28656345	ZSPAQJRXFCEMKD-UHFFFAOYSA-N	271.276	1.170	50	40	CDGB	
CC(C)CC(=O)N/N=C/c1cccc2c1OCCO2	5726966	IKYBSGQVNNCMFW-OQLLNIDSSA-N	262.309	1.954	50	40	CDGB	
CC(C)CN1C(=O)/C(=N\NC(N)=O)c2ccccc21	5817388	DAABXTHOHUFQQX-PTNGSMBKSA-N	260.297	1.062	50	40	CDGB	
C=CCOc1cc(OC)ccc1/C=C(\C#N)C(N)=O	408868414	QBMHKJNSTILIAU-YRNVUSSQSA-N	258.277	1.652	50	40	CDGB	
CS(=O)(=O)[C@H](Cl)[C@H](O)c1ccc(Cl)cc1	96518852	TUCJVZWLMKOTIT-BDAKNGLRSA-N	269.149	1.983	50	40	CDGB	
N#CCOc1ccc(/C=N/NC(=O)c2cccnc2)cc1	8078756	AYYQVTACZWVQAA-VCHYOVAHSA-N	280.287	1.748	50	40	CDGB	
COCCCNC(=O)/C(C#N)=C/c1ccc(C(=O)O)cc1	6638476	CPSNRRCORFBECR-UKTHLTGXSA-N	288.303	1.444	50	40	CDGB	
O=C(Cc1ccc(-n2cccc2)cc1)NNc1ncccn1	45930967	BWAHHCBMSYKNMZ-UHFFFAOYSA-N	293.330	1.953	50	40	CDGB	
COC(=O)[C@H]1CC/C(=C(\C#N)C(=O)OC(C)(C)C)N1	104273024	MJLDOQIIMPWYAI-HSTULFTRSA-N	266.297	1.031	50	40	CDGB	
Cc1scc(C(=O)NNC(=O)CCCC(=O)O)c1C	2110956	PKHANZYZENWGOF-UHFFFAOYSA-N	284.337	1.381	50	40	CDGB	
COc1ccc(N/C=C(/C#N)C(N)=S)c(OC)c1	2278098	FHGKGNHUBUGWHI-FPLPWBNLSA-N	263.322	1.809	50	40	CDGB	
Cc1cc(C)nc(NNC(=O)Cc2cccs2)n1	65520219	YMGIYFCEKVFXOE-UHFFFAOYSA-N	262.338	1.841	50	40	CDGB	
O=C(NNC(=O)[C@@H]1CCCC[C@H]1C(=O)O)c1cccs1	6473016	DBRWFJAGJJIIRW-RKDXNWHRSA-N	296.348	1.400	50	40	CDGB	
O=C(CCl)NCc1ccc(N2CCOCC2)c(F)c1	82167766	SKNFVIDKIHRHFL-UHFFFAOYSA-N	286.734	1.517	50	40	CDGB	in-vitro
Cc1cc(=O)[nH]c(NNC(=O)NC2CCCCC2)n1	9636013	AOTKYQXEPRVRDA-UHFFFAOYSA-N	265.317	1.037	50	40	CDGB	
NNC(=O)/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	226256870	NOPVZLWYAXJPLI-SOFGYWHQSA-N	273.248	1.858	50	40	CDGB	
COC(=O)N/N=C/c1c(O)cc(OC)cc1OC	6169900	XIPFNLUDIRDOCR-WUXMJOGZSA-N	254.242	1.099	50	40	CDGB	
COC(=O)N[C@H]1CC=CC[C@H]1I	5049156	DNCIBAZYUKVQIF-RQJHMYQMSA-N	281.093	1.865	50	40	CDGB	
COc1ccc(CC(=O)N/N=C/c2ccncc2)cc1OC	5514244	GDIZRZCJSATUOH-WOJGMQOQSA-N	299.330	1.792	50	40	CDGB	
COc1ccc(/C=C/C=N/C(C#N)=C(/N)C#N)cc1	2581797	DYOZTESMEPQUOP-IMTNOJOHSA-N	252.277	1.997	50	40	CDGB	
NNC(=O)CCCCCCCCCCOCCO	4901283	IGAWKWOGOXCCHK-UHFFFAOYSA-N	260.378	1.496	50	40	CDGB	
NC(=O)N/N=C1/[C@H]2C[C@@H]3C[C@@H]1[C@@H](Br)[C@H](C3)C2	100693470	PPPMVQHIYNKBTH-TUZZDQBASA-N	286.173	1.840	50	40	CDGB	
CCOC(=O)C(=O)N/N=C/c1c[nH]c2ccccc12	2308669	PLPMXVYSEQABMS-OVCLIPMQSA-N	259.265	1.181	50	40	CDGB	
Cc1cc(/C=N/NC(=O)c2ccncc2)c(C)n1C	408785330	WJRMVYHEMPMDMU-CXUHLZMHSA-N	256.309	1.801	50	40	CDGB	
CC(C)OC(=O)[C@H]1CCCN1C(=O)CBr	72207521	WZQWTGBKTHGPDR-MRVPVSSYSA-N	278.146	1.324	50	40	CDGB	
O=C(Cc1noc(CCl)n1)NCc1ccccc1	20283550	OFLHOQFNBWZJHO-UHFFFAOYSA-N	265.700	1.667	50	40	CDGB	
Cc1cc(OCC(=O)NN)ccc1Br	143581	WJFMBPHBKJWQQM-UHFFFAOYSA-N	259.103	1.126	50	40	CDGB	
CCC[C@@H](C)NC(=O)NNC(=O)c1ccc(F)cc1	32795147	YSPOKDRLWNCMMC-SECBINFHSA-N	267.304	1.958	50	40	CDGB	
O/N=C1\[C@H]2[C@@H]3C[C@H]4[C@H]2[C@H]2[C@@H](Br)[C@H]4[C@H]3[C@H]12	102875362	FLIVZDHPXLXDIL-PKDWXIDCSA-N	254.127	1.968	50	40	CDGB	
Cc1ccc(/C=N/NC(N)=O)cc1Br	103701233	WRWPBUKRTDLMCV-LFYBBSHMSA-N	256.103	1.760	50	40	CDGB	
C[C@H](Cl)C(=O)N1CCN(C(=O)c2ccco2)CC1	3319615	XLWYKGIQTATWGM-VIFPVBQESA-N	270.716	1.191	50	40	CDGB	
O=C(CN1CCCc2ccccc21)NNC(=O)c1ccoc1	12729190	SZLAEKZJGWGMHK-UHFFFAOYSA-N	299.330	1.493	50	40	CDGB	
O=C1Nc2ccc([N+](=O)[O-])cc2O[C@H]1CCCl	8857224	HNNADNVQCJBOCB-QMMMGPOBSA-N	256.645	1.923	50	40	CDGB	
CCn1c(=O)c(/C=N/NC(=O)CC#N)c(O)c2ccccc21	38180568	KPRJNAHMCPWYHQ-RQZCQDPDSA-N	298.302	1.091	50	40	CDGB	
NCCCCCCCCNC(=O)CBr	35605359	NXGCGEBEWPKISI-UHFFFAOYSA-N	265.195	1.797	50	40	CDGB	
CO[C@@H]1O[C@@H]([C@H](C)Br)[C@H]2OC(C)(C)O[C@@H]21	5663716	KXFFBWOKIAEKJV-VRGHQRLXSA-N	281.146	1.661	50	40	CDGB	
NNC(=O)c1ccccc1/N=C1/C(=O)Nc2ccccc21	17425360	FGRYBWVVZRGEAH-UHFFFAOYSA-N	280.287	1.363	50	40	CDGB	
N#C[C@H](NNC(=O)c1ccccc1O)c1cccc(O)c1	1633724	CAWSZEWBPPNLAJ-ZDUSSCGKSA-N	283.287	1.597	50	40	CDGB	
O=C(NNC(=O)c1cc(Cl)c[nH]1)c1ccoc1	53304830	YJIDPRMYZYYCQJ-UHFFFAOYSA-N	253.645	1.336	50	40	CDGB	
CCCC(CCC)=NNC(=O)C(=O)NCc1ccncc1	59459507	GDIMHGRNFASCEP-UHFFFAOYSA-N	290.367	1.770	50	40	CDGB	
COc1ccc(CN(C)C(=O)CCl)cc1OC	4204911	CKWIAWRSUYRDGS-UHFFFAOYSA-N	257.717	1.901	50	40	CDGB	
CCN1CCC2(CC1)C(C#N)=C(S)NC(=O)[C@@H]2C#N	4364707	JGBOVCUNVQIPQM-VIFPVBQESA-N	276.365	1.023	50	40	CDGB	
O=c1cccc2n1C[C@H]1CN[C@H](Br)[C@@H]2C1	62179056	MCIAZDGRZFAFLS-XLDPMVHQSA-N	269.142	1.276	50	40	CDGB	
Cn1cc(/C=N/NC(=O)c2cnccn2)c2ccccc21	67194075	WSCDUFOWXDSDEL-QGMBQPNBSA-N	279.303	1.732	50	40	CDGB	
C/C(N)=C(/C#N)C(=O)COC(=O)c1sccc1C	23043213	SKCHDDUSRNFPSG-CMDGGOBGSA-N	264.306	1.539	50	40	CDGB	
OB(O)c1c(F)c(Cl)cc(Br)c1F	169995183	WWBBHWRZTSBHIS-UHFFFAOYSA-N	271.253	1.061	50	40	CDGB	
CCOC(=O)NNC(=O)CSc1ccccc1C	21770151	YAJPXUXXQUPOHJ-UHFFFAOYSA-N	268.338	1.864	50	40	CDGB	
C/C(=N\NC(=O)c1ccc(=O)[nH]n1)c1ccc(Cl)cc1	4870414	DKYXZBLSQBLUJH-OVCLIPMQSA-N	290.710	1.577	50	40	CDGB	
CC1(C)[C@]2(C(=O)O)CC[C@@]1(CO)[C@H]2Br	85398876	BUENEWIZQLXVKL-BDODKLCJSA-N	263.131	1.633	50	40	CDGB	
NNC(=O)/C(=C\NC(=O)c1ccccc1)c1cccs1	2025787	LXHCJQRBTJPULB-LUAWRHEFSA-N	287.344	1.509	50	40	CDGB	
Cc1ccc(NC(=O)C(=O)N/N=C/c2ccccn2)cc1	8025577	REQHWGJTJFBQHH-LICLKQGHSA-N	282.303	1.479	50	40	CDGB	
C/C(=N\NC(=O)c1ccccc1O)c1ccc(O)cc1O	12362535	FKDCAYSFERCSDU-CXUHLZMHSA-N	286.287	1.957	50	40	CDGB	
CC(=C(C#N)C#N)c1cnc(N2CCOCC2)s1	16138560	AFFDPKBQUFMJMJ-UHFFFAOYSA-N	260.322	1.800	50	40	CDGB	
C/C(=N/NC(=O)c1ccncc1)c1ccc(O)cc1	13597005	XLBBHANNLVSDIO-YBEGLDIGSA-N	255.277	1.941	50	40	CDGB	
N#CC1=C(N)Oc2cc(N)ccc2[C@H]1c1ccncc1	196765	UBSXLRNZVVIGMQ-CQSZACIVSA-N	264.288	1.882	50	40	CDGB	
O=C(CCl)O[C@@H]1CCC[C@H]1OC(=O)CCl	4705582	KZUQBWWDNQONFO-RNFRBKRXSA-N	255.097	1.472	50	40	CDGB	
O=C(CCl)Nc1ccccc1N1CCOCC1	376349	BSNSJNSHLAAUEI-UHFFFAOYSA-N	254.717	1.701	50	40	CDGB	
CN1C(=O)/C(=N/NC(=O)c2ccccc2)c2ccccc21	100260334	FEFYJPJNZWKSKG-SAPNQHFASA-N	279.299	1.797	50	40	CDGB	
C[C@@H]1S/C(=C(/C#N)C(N)=O)N(c2ccc(F)cc2)C1=O	12579987	UYYZZOWTSDZWIV-NUDOKVQDSA-N	291.307	1.514	50	40	CDGB	
Cc1ccc(C(=O)NNC(=O)N2C[C@H](C)O[C@H](C)C2)cc1	12598657	JECKPGMWRYHLKL-TXEJJXNPSA-N	291.351	1.459	50	40	CDGB	
COc1ccnc(NNC(=O)c2ccccc2OC)n1	44913512	RUWBXFXFLWPPSC-UHFFFAOYSA-N	274.280	1.251	50	40	CDGB	
C/C(=N\NC(=O)C1CC1)c1ccc(-n2cncn2)cc1	8446093	JOCWYVSBLVIJMX-LICLKQGHSA-N	269.308	1.518	50	40	CDGB	
CC(C)Oc1ccc(C(=O)NNC(=O)[C@H]2C[C@@H]2C)cc1	17293566	SFJSNASBTCWRGB-GWCFXTLKSA-N	276.336	1.891	50	40	CDGB	
O=C(NCC(F)(F)F)NNC(=O)c1ccc(F)cc1	5862460	UVHMYLKLOCMZIG-UHFFFAOYSA-N	279.193	1.332	50	40	CDGB	
COCCNC(=O)/C(C#N)=C/c1cc(OC)ccc1OC	255720493	LKJYJQFXINYAGX-XYOKQWHBSA-N	290.319	1.373	50	40	CDGB	
CO[C@@H]1CN(C(=O)/C(C#N)=C/C(C)C)CC[C@]12CCCO2	585289248	GOJMXHFVKOFPDG-YUOYJMCBSA-N	292.379	1.889	50	40	CDGB	
COc1cc(/C=C(/C#N)C(N)=O)ccc1OC(C)C	33361029	AEIFOTVPNHBBGZ-WDZFZDKYSA-N	260.293	1.875	50	40	CDGB	
C[C@@H](NC(=O)CCl)[C@@H](c1ccccc1)N1CCOCC1	20268532	RZKONKLIGXYUSL-DOMZBBRYSA-N	296.798	1.803	50	40	CDGB	in-vitro
CS(=O)(=O)CCOC(=O)Oc1ccc([N+](=O)[O-])cc1	57619	RRMVRASAASKOHS-UHFFFAOYSA-N	289.265	1.155	50	40	CDGB	
C[C@@H](Br)C(=O)Nc1ccc(C(=O)O)c(O)c1	2034993	DDOIUCYUNNIGSJ-RXMQYKEDSA-N	288.097	1.812	50	40	CDGB	in-vitro
COc1ccnc(NNC(=O)[C@H]2C[C@H]2c2cccnc2)n1	51343087	SJMRSABHXNFYEJ-QWRGUYRKSA-N	285.307	1.127	50	40	CDGB	
O=C(N/N=C/c1ccccc1F)C(=O)NC1CCCC1	59515562	NMCDMWPJKNYMBN-CXUHLZMHSA-N	277.299	1.335	50	40	CDGB	
CCC(=O)NNC(=O)COc1ccc(C)cc1C	5710714	VDAGBZHVJJZVBU-UHFFFAOYSA-N	250.298	1.240	50	40	CDGB	
CCOC(=O)[C@H]1C(O)=C(C#N)C(=O)[C@H]2CCCC[C@@H]21	35180719	AYTDRHDKHKNQHE-ATZCPNFKSA-N	263.293	1.890	50	40	CDGB	
C[C@H]1CN(C(=O)[C@@H](C)Br)C[C@@H](C)O1	41699194	KVAHQSIBLJWSIJ-GJMOJQLCSA-N	250.136	1.406	50	40	CDGB	
C[C@@H](Cl)C(=O)Nc1cc(-c2cnccn2)nn1C	96525903	OPFAIPTXMMYTOC-SSDOTTSWSA-N	265.704	1.443	50	40	CDGB	
O=c1c2nnc(CCl)n2ccn1-c1ccccc1F	96516541	DBXYYQPJJFFVIQ-UHFFFAOYSA-N	278.674	1.758	50	40	CDGB	
OB(O)c1ccc(OCCCCc2ccccc2)nc1	299864989	SJUOFRPNRVXKNK-UHFFFAOYSA-N	271.125	1.163	50	40	CDGB	
O=C(N/N=C/c1ccc2c(c1)OCO2)[C@@H](O)c1ccccc1	257362	JGJOGHQBXSCMEW-ZUZCKIMGSA-N	298.298	1.599	50	40	CDGB	
COc1cccc(/C=N/NC(=O)C(=O)Nc2ccccn2)c1	3088316	SHENWPHNLNJFEW-LICLKQGHSA-N	298.302	1.179	50	40	CDGB	
CN(C)S(=O)(=O)c1cccc(CBr)c1	88107980	OGQSPMCAGRNFRA-UHFFFAOYSA-N	278.171	1.832	50	40	CDGB	in-vitro
C=C(C)CNC(=S)NNC(=O)c1ccc(OC)cc1	6262231	ZIWHVHQXRZGHDG-UHFFFAOYSA-N	279.365	1.380	50	40	CDGB	
O=C(N/N=C/c1ccc(F)cc1)c1cc[n+]([O-])cc1	3169944	RKNWQSVDUFBFAY-OQLLNIDSSA-N	259.240	1.223	50	40	CDGB	
O=C(Cn1cncn1)N/N=C/C=C/c1ccccc1	2319831	TXRDCERPMWTCNI-DUEVJXGLSA-N	255.281	1.094	50	40	CDGB	
COC(=O)c1nc(NNC=O)sc1-c1ccccc1	12951034	OLXFPRLKXPOBHN-UHFFFAOYSA-N	277.305	1.670	50	40	CDGB	
Nc1nc(CCl)nc(N2CCc3ccccc3C2)n1	20153888	LEOMOUSLJLOACX-UHFFFAOYSA-N	275.743	1.755	50	40	CDGB	
CC1(C)[C@]2(C)CC[C@@]1(C(N)=O)[C@@H](Br)C2=O	26441612	NXPBLXPMYYYVMM-FZYJTZEISA-N	274.158	1.631	50	40	CDGB	
CS(=O)(=O)[C@@H](Br)C(=O)c1cccc(F)c1	96517848	BFFXJXGRHIBPTG-SECBINFHSA-N	295.129	1.774	50	40	CDGB	
CCCCNC(=S)N(C)NC(=O)c1occc1C	31583922	ODINLSXKVUIEER-UHFFFAOYSA-N	269.370	1.839	50	40	CDGB	
Cn1cccc1/C=N\NC(=O)[C@H]1COc2ccccc2O1	31870518	PGSZLISEIIHPME-SLVCOGOPSA-N	285.303	1.315	50	40	CDGB	
CCOc1ccccc1/C=N\NC(=O)c1cnccn1	30819151	PLNXKVVLQGJAMY-MFOYZWKCSA-N	270.292	1.639	50	40	CDGB	
O=C(Cn1nnc2ccccc21)N/N=C/c1ccco1	252010	APVOXUIEXIZHBZ-RIYZIHGNSA-N	269.264	1.175	50	40	CDGB	
CC1(C)[C@]2(C)CC[C@@]1(C(=O)NN)c1nc3ccccc3nc12	7011237	ZVLYLCHVRFKMMC-SJORKVTESA-N	296.374	1.949	50	40	CDGB	
CCOC(=O)/C(C(=O)CCl)=C(/N)C(F)(F)F	101902186	SQPUTNCOZFTSPC-AATRIKPKSA-N	259.611	1.133	50	40	CDGB	
CCn1c(C)nc2cc(C(=O)NNC(=O)C(C)C)ccc21	12549668	ZVCXQCXXNROAIZ-UHFFFAOYSA-N	288.351	1.782	50	40	CDGB	
NNC(=O)c1cnc(-c2ccccn2)nc1-c1ccncc1	1393472	AQCLQVWMPIISBR-UHFFFAOYSA-N	292.302	1.204	50	40	CDGB	
COc1ccccc1NC(=O)Cc1noc(CCl)n1	3278000	KOOCVRIEGRTBNC-UHFFFAOYSA-N	281.699	1.998	50	40	CDGB	
CS(=O)(=O)C(Br)Br	110763290	OENJSJLGTOJAOK-UHFFFAOYSA-N	251.927	1.104	50	40	CDGB	
CCCOC[C@H](O)C[C@H](Cc1ccccc1)C(=O)NN	2232708	FNGRCNODTJAFTD-UONOGXRCSA-N	280.368	1.013	50	40	CDGB	
O=C(N/N=C/C=C/c1cn(Cc2ccccc2)nn1)C1CC1	7785231	BAGAOGWIWXQSCT-CUQLSPFUSA-N	295.346	1.852	50	40	CDGB	
NC(=O)N/N=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1	33320139	QPBYTSBRGJVYOS-AUWJEWJLSA-N	274.236	1.857	50	40	CDGB	
Cn1cccc1/C=N/NC(=O)c1cccc([N+](=O)[O-])c1	137758	FSBMJDSMHMTTQS-NTEUORMPSA-N	272.264	1.697	50	40	CDGB	
O=C(CCn1cnc2ccccc21)N/N=C/c1cccnc1	181260	ZVYRCZDYIWQPQV-YBFXNURJSA-N	293.330	1.972	50	40	CDGB	
COC(=O)N/N=C/c1cc(OC)c(OC)c(OC)c1	182633	XGFMIZBLOXKFJS-NTUHNPAUSA-N	268.269	1.402	50	40	CDGB	
Cc1ccc(C(=O)NNC(=O)c2cccn2C)cc1	40457598	IOHNJRFGNFFNDI-UHFFFAOYSA-N	257.293	1.408	50	40	CDGB	
O=C(NCCc1ccccc1)C(=O)N/N=C/c1ccccc1	3062109	QKKLSSJKDLGCQZ-CPNJWEJPSA-N	295.342	1.496	50	40	CDGB	
COc1ccc(/C=C\C=N/C(C#N)=C(/N)C#N)cc1	100937508	DYOZTESMEPQUOP-OQEGDJQSSA-N	252.277	1.997	50	40	CDGB	
CCNC(=O)NNC(=O)NC12CC3CC(CC(C3)C1)C2	4856042	VRLHDMKTGPGXDW-UHFFFAOYSA-N	280.372	1.489	50	40	CDGB	
CCOC(=O)COc1ccc(/C=N/NC(C)=O)cc1	409017144	FBYAVIJUEHJAOM-RIYZIHGNSA-N	264.281	1.099	50	40	CDGB	
CCCCOC(=S)N[C@H]1CS(=O)(=O)C[C@H]1Cl	40167634	KFCXDAWOQJHYES-SFYZADRCSA-N	285.818	1.082	50	40	CDGB	
Cc1oc(C)c(C(=O)NNC(=O)[C@@H]2CCCO2)c1C	42968184	ZMCIBTKJFMKLIQ-JTQLQIEISA-N	266.297	1.145	50	40	CDGB	
O=C(N/N=C\c1ccccc1[N+](=O)[O-])c1ccccn1	5203444	XLEFYHMYRLRNSG-DHDCSXOGSA-N	270.248	1.754	50	40	CDGB	
Nc1nc(S)nc(N)c1CN(CCCl)CCCl	5410648	XWICANBICFSOMK-UHFFFAOYSA-N	296.227	1.209	50	40	CDGB	
O=C(CCl)N1CCO[C@@H](COc2ccc(F)cc2)C1	22312339	ALEUKWNYGWVLRS-GFCCVEGCSA-N	287.718	1.671	50	40	CDGB	
CC1(C)C[C@]2(C)NC(=C(C#N)C#N)[C@]1(C#N)C(N)=C2C#N	100314518	LXVWROBAWPMJFS-GJZGRUSLSA-N	278.319	1.326	50	40	CDGB	
O=C(NNC(=O)c1cccc(O)c1)Nc1ccc(F)cc1	9607533	NFAQKDJUCRGRDX-UHFFFAOYSA-N	289.266	1.998	50	40	CDGB	
Cc1c(/C=C(\C#N)C(=O)Nc2cccc(O)c2)cnn1C	61720075	BCMXUKBYGHCQCF-IZZDOVSWSA-N	282.303	1.980	50	40	CDGB	
COC(=O)NNc1nc2ccccc2nc1Cl	68706774	MZFXFWYXNKKQSC-UHFFFAOYSA-N	252.661	1.966	50	40	CDGB	
O=C(NNC(=O)c1ccco1)c1ccc2c(c1)CCC2	7889228	DYGMQVUYHSPKSR-UHFFFAOYSA-N	270.288	1.843	50	40	CDGB	
Cn1c(SCCCCl)nnc1-c1cn[nH]c1	228979719	OWRUJGHXEAYRFJ-UHFFFAOYSA-N	257.750	1.926	50	40	CDGB	
O=C(Cl)c1cccc(S(=O)(=O)N2CCCC2)c1	11848452	BDGHWKWHTUKNIM-UHFFFAOYSA-N	273.741	1.850	50	40	CDGB	
C/C(=N/NC(=O)Cc1c(C)nc(C)[nH]c1=O)c1ccccc1	12651947	OPKRFXWOWPBNKL-GRSHGNNSSA-N	298.346	1.470	50	40	CDGB	
N[C@H](CSSc1ccccc1C(=O)O)C(=O)O	17129750	SYCGYWFLRDXWDE-SSDOTTSWSA-N	273.335	1.537	50	40	CDGB	
N[P@](=O)(OCCCCO)N(CCCl)CCCl	1556693	AGLBXNUDFAGBEN-INIZCTEOSA-N	293.131	1.622	50	40	CDGB	
COc1ccc(C(=O)OCCNCCCl)cc1	1763016	MVEPLZHPQSNQKX-UHFFFAOYSA-N	257.717	1.680	50	40	CDGB	
CCOC(=O)C(=O)/C(C#N)=C\Nc1ccc(OC)cc1	100926340	RFCOOHJJRXUQLV-KTKRTIGZSA-N	274.276	1.647	50	40	CDGB	
CC(C)CNC(=O)CC(=O)N/N=C/c1ccc(Cl)cc1	3057748	XSNQDHXRSIXNNP-RQZCQDPDSA-N	295.770	1.952	50	40	CDGB	
O=C(N/N=C/c1ccc(F)cc1)C(=O)N1CCCCCC1	59459694	RBDKJYGLEBPDPU-GZTJUZNOSA-N	291.326	1.678	50	40	CDGB	
CCC(CC)=NNC(=O)C(=O)NCc1ccc(OC)cc1	59515684	MASQJGRBXSDSNT-UHFFFAOYSA-N	291.351	1.604	50	40	CDGB	
COc1ccc(/C=C(\C#N)C(N)=C(C#N)C#N)cc1OC	102653808	CKCRXEJSVUMDCK-VZUCSPMQSA-N	280.287	1.871	50	40	CDGB	
COc1cc(NC(=O)CCCl)cc(-n2cnnn2)c1	2735742	ZCNBEMPEAZZCTP-UHFFFAOYSA-N	281.703	1.238	50	40	CDGB	
NNC(=O)c1ccc(OC(F)(F)C(F)F)cc1	2756494	UQFSJNYIVMOKEX-UHFFFAOYSA-N	252.167	1.527	50	40	CDGB	
C[C@@H]1C[C@H]1C(=O)NNC(=O)CN1CCCc2ccccc21	12527076	KCKKZEAYURGQPA-DGCLKSJQSA-N	287.363	1.243	50	40	CDGB	
O=C(CCl)N1CCN(Cc2ccccc2)C1=O	12505537	NHQROFOGLWSTKU-UHFFFAOYSA-N	252.701	1.690	50	40	CDGB	
CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)NCCCl	2181503	ONAOFVKFRWVEGT-SECBINFHSA-N	276.764	1.741	50	40	CDGB	
Cc1cc(NC(=O)CN(C)C(=O)[C@H](C)Cl)no1	37831704	RCSZQXVAHOBUAK-ZETCQYMHSA-N	259.693	1.007	50	40	CDGB	
N#CC1=C(N)S[C@@H](c2cccs2)C(C#N)=C1N	20459372	MDPPLCCXCAEWCG-SNVBAGLBSA-N	260.347	1.966	50	40	CDGB	
CC(=S)NNC(=O)CCNC(=O)OCc1ccccc1	72422468	KMSYLDSQTYPUQD-UHFFFAOYSA-N	295.364	1.271	50	40	CDGB	
Cc1c(C(=O)NN)cnc2cc(-c3ccccc3)nn12	226106897	UPLFIFKDJLLPEF-UHFFFAOYSA-N	267.292	1.308	50	40	CDGB	
O=C(CCl)N1CCN(c2cccc(F)c2)CC1	34776915	BWTGBOPGYRCBAV-UHFFFAOYSA-N	256.708	1.713	50	40	CDGB	
N#CS[C@H]1CS(=O)(=O)C=C1CBr	5613011	XTKCVMQUDQEPIC-LURJTMIESA-N	268.157	1.276	50	40	CDGB	
C[n+]1cccc([C@H]2C(C#N)=C(N)Oc3cc(O)ccc32)c1	500498	AMQUDMQMKDSIKA-OAHLLOKOSA-O	280.307	1.435	50	40	CDGB	
CC1=C(C#N)C(=O)[C@](Nc2cc(C)on2)(C(F)(F)F)N1	100152497	MWQBHMSMIKGTCP-JTQLQIEISA-N	286.213	1.623	50	40	CDGB	
Cc1cc(C(=O)NNC(=O)c2cccnc2)sc1C	30814129	RTNMKISPNVUZDP-UHFFFAOYSA-N	275.333	1.835	50	40	CDGB	
COc1ccc(CCC(=O)NNC(=O)c2ccccn2)cc1	2725886	BLJLSUBVLHFFBK-UHFFFAOYSA-N	299.330	1.484	50	40	CDGB	
O=C(CSc1ncccn1)N/N=C/c1ccccn1	565946	ONXKMTROKWZKAL-LZYBPNLTSA-N	273.321	1.114	50	40	CDGB	
O=C(N/N=C/c1cccnc1)c1ccc2[nH]cnc2c1	535678	LUEVCFVLYOLGNI-QGMBQPNBSA-N	265.276	1.722	50	40	CDGB	
CCOC(=O)[C@]1(CCOC(C)=O)CCCC[C@]1(O)C#N	100333900	DDYXIJSBNQFUKN-KGLIPLIRSA-N	283.324	1.318	50	40	CDGB	
CC(C)C(=O)NNC(=O)[C@H]1CC(=O)O[C@H]1c1ccccc1	5501427	SAYUIERJOGUNEN-AAEUAGOBSA-N	290.319	1.094	50	40	CDGB	
COC(=O)NNC(=O)Nc1nc2ccc(F)cc2s1	9254131	HFPPPGXJYJMONY-UHFFFAOYSA-N	284.272	1.828	50	40	CDGB	
CC1=C/C(=N/NC(=O)COc2ccccc2)C=C/C1=N\O	255189914	SYLMFYJGPIMCQO-CWYACOGQSA-N	285.303	1.884	50	40	CDGB	
CCOC(=O)COCCI	200210283	MVCSLDOOVLPFQU-UHFFFAOYSA-N	258.055	1.001	50	40	CDGB	
OCCOCCOCCO[C@@H]1CCCC[C@@H]1Cl	5375889	HPLCDRCYNXHJTK-NWDGAFQWSA-N	266.765	1.579	50	40	CDGB	
COc1ccc2cnn(CCl)c(=O)c2c1OC	11919655	CARBDHONOAWWJS-UHFFFAOYSA-N	254.673	1.610	50	40	CDGB	
C=CCOc1ccc(/C=N/NC(=O)[C@H](C)O)cc1OC	5515448	VROHJJGIJOOWFY-CNOAHFENSA-N	278.308	1.091	50	40	CDGB	
O=C(NNS(=O)(=O)c1ccc(F)cc1)c1ccccc1	320581	RXJCSZJKUPLFIC-UHFFFAOYSA-N	294.307	1.449	50	40	CDGB	
NNC(=O)C(=O)Nc1ccc(OCc2ccccc2)cc1	309693317	DLUUFGPESCJOPP-UHFFFAOYSA-N	285.303	1.194	50	40	CDGB	
O=C(O)c1cccc(N2CCN(C(=O)CCl)CC2)c1	8701838	OCMFASQIGUCGBG-UHFFFAOYSA-N	282.727	1.272	50	40	CDGB	
CC(C)CC(=O)N1CCN(C(=O)[C@H](C)Cl)CC1	20181313	SERKHUFJTXHIEY-JTQLQIEISA-N	260.765	1.331	50	40	CDGB	
NNC(=O)c1cc2cc(OC(F)(F)F)ccc2[nH]1	170866	URTPSVXHRXLVEH-UHFFFAOYSA-N	259.187	1.670	50	40	CDGB	
CC1=NNC(=O)[C@H]1CCC(=O)N/N=C(/C)c1cccs1	100908188	RDFFBFRACAWAJW-QNKACBJSSA-N	292.364	1.490	50	40	CDGB	
CC1(CC(=O)N/N=C/c2ccc(O)cc2)OCCCO1	59366742	LELNFVRXJBRGRZ-XNTDXEJSSA-N	278.308	1.386	50	40	CDGB	
NNC(=O)c1nnc2sc(-c3ccc(Cl)cc3)nn12	57338996	JAJVRBJTPLBEPU-UHFFFAOYSA-N	294.727	1.110	50	40	CDGB	
CC(=O)NNC(=O)COc1ccc(F)cc1Cl	7107636	NQIQKBHTMZYERH-UHFFFAOYSA-N	260.652	1.025	50	40	CDGB	
Nc1ncnc2c1[C@H](I)N=N2	72187983	VTOKBIDGOAGKEO-GSVOUGTGSA-N	261.026	1.590	50	40	CDGB	
CCS(=O)(=O)[C@H](Br)[C@@H](O)c1ccccc1	96519070	FVJFRUSYZLLLKD-UWVGGRQHSA-N	293.182	1.876	50	40	CDGB	
N#CC1=C(N)Oc2cc(N)ccc2[C@@H]1c1ccncc1	196762	UBSXLRNZVVIGMQ-AWEZNQCLSA-N	264.288	1.882	50	40	CDGB	
C[C@H](NC(=O)C(=O)N/N=C/c1ccncc1)c1ccccc1	4838953	MHMVPXHNIAWGHI-HWQJWEFDSA-N	296.330	1.409	50	40	CDGB	
N#CC1=C(N)Nn2c(nnc2-c2ccccc2)S1	20736808	ZLGFZVDQJLTOAT-UHFFFAOYSA-N	256.294	1.246	50	40	CDGB	
N#CC(C#N)=Cc1cccn1-c1ccc(S(N)(=O)=O)cc1	309112	QXNMHXYZRQDLOO-UHFFFAOYSA-N	298.327	1.555	50	40	CDGB	
CC1(C)C(=O)[C@@H](SC#N)C[C@@H](SC#N)C1=O	59608379	SWYZCCGNZJCUEW-KNVOCYPGSA-N	254.336	1.720	50	40	CDGB	
COc1ccc2nc(C)c(CCCl)c(=O)n2c1	22054537	FZSZMRUSKSYCGS-UHFFFAOYSA-N	252.701	1.793	50	40	CDGB	in-vitro
COC(=O)Oc1ccc(/C=N/NC(=O)CC#N)cc1OC	4502584	ZKURKFWXVQAHMM-OVCLIPMQSA-N	291.263	1.204	50	40	CDGB	
COC(=O)NNC(=O)Nc1cccnc1N1CCCCC1	95367757	NRSZJBNNIMSSIK-UHFFFAOYSA-N	293.327	1.464	50	40	CDGB	
O=C(Cl)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1	217705120	UFSNMSTTXWUKQP-ZETCQYMHSA-N	267.668	1.534	50	40	CDGB	
CC(C)=NNC(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	19954579	NOYKNDLSEVJKSF-UHFFFAOYSA-N	297.380	1.273	50	40	CDGB	
CC(C)/C=N/N1C(N)=C(C#N)C(C#N)(C#N)[C@H]1C(C)C	78425	YXZRGFPAXFFSPR-PGMACEPVSA-N	270.340	1.696	50	40	CDGB	
NNC(=O)Cn1c2ccccc2c2nc3ccccc3nc21	108648	KPAMTPSYLLWTOP-UHFFFAOYSA-N	291.314	1.728	50	40	CDGB	
Cc1cc(C)cc(OCC(=O)NNC(=O)c2ccncc2)c1	569238	AAYLLDBPWQPOCQ-UHFFFAOYSA-N	299.330	1.538	50	40	CDGB	
CCCCCC[C@H]1C[C@H](/C(C)=N\NC(N)=O)OC1=O	4837404	BZWDETNHJPQLHP-FPQVCSMYSA-N	269.345	1.933	50	40	CDGB	
Cc1ccc(C(=O)NNC(=O)c2cccn2C)cc1C	12698886	FAAVSRWUHZRLSY-UHFFFAOYSA-N	271.320	1.717	50	40	CDGB	
O=C(NC[C@H]1CCCO1)N/N=C1/CCc2c(O)cccc21	64911348	RWTUSSMTISKTBO-ZFUTULMCSA-N	289.335	1.521	50	40	CDGB	
N#C/C(=C\c1ccc[nH]1)C(=O)NCc1cccnc1	6633196	RYEBVTJJAWSHOC-KPKJPENVSA-N	252.277	1.633	50	40	CDGB	
CSc1ncccc1C(=O)NNc1nc(C)cc(C)n1	14512362	APSCIMQOQSFGTI-UHFFFAOYSA-N	289.364	1.967	50	40	CDGB	
CC(=O)NNC(=O)c1ccccc1NC(=O)c1ccccc1	408996408	IEZSSVSMGCGMFW-UHFFFAOYSA-N	297.314	1.720	50	40	CDGB	
C[C@H](Cl)C(=O)NCCc1ccc2c(c1)OCCO2	19487281	JWXPZXVMMYNTDD-VIFPVBQESA-N	269.728	1.744	50	40	CDGB	in-vitro
S=C1NC[C@@H](CI)[N+]12CCCC2	5480407	HKSDQONQNKXMDA-SSDOTTSWSA-O	297.185	1.289	50	40	CDGB	
COc1ccc(/C=N/[C@H]2CS(=O)(=O)C[C@H]2Cl)cc1	5675709	ISHYQPRVBKQULV-JFPDNLAHSA-N	287.768	1.519	50	40	CDGB	
COc1cccc(/C(=N\NC(N)=O)C(F)(F)F)c1	13765150	VRQPJKKOIIFTFT-OVCLIPMQSA-N	261.203	1.630	50	40	CDGB	
C/C(=N\NC(=O)c1cccnc1)c1ccc(O)cc1	13562580	VGGKZFNLVXBFTR-MHWRWJLKSA-N	255.277	1.941	50	40	CDGB	
Cc1cccc(-c2nnc3n2NC(N)=C(C#N)S3)c1	12408415	QCAUHNXOWZDPPP-UHFFFAOYSA-N	270.321	1.554	50	40	CDGB	
CSc1ncccc1C(=O)NNC(=O)c1cccnc1	12892325	GLWRIBNKQZPXSA-UHFFFAOYSA-N	288.332	1.273	50	40	CDGB	
COc1ccc(C(=O)NNC(=O)c2ccco2)cc1F	7284814	AQSLSOQNUOVWJP-UHFFFAOYSA-N	278.239	1.502	50	40	CDGB	
C[C@@H](CBr)C(=O)N1CCC[C@H]1C(=O)O	39280591	SJYSAVFKJLHJHP-BQBZGAKWSA-N	264.119	1.093	50	40	CDGB	in-vitro
N#CSCC(=O)Nc1nnc(C(F)(F)F)s1	98087284	KKJOETKUHCOEBP-UHFFFAOYSA-N	268.245	1.710	50	40	CDGB	
CNC(=O)c1cccc(-c2noc(CCl)n2)c1	1582935362	VNYGPHJDRFNSCO-UHFFFAOYSA-N	251.673	1.835	50	40	CDGB	
CC(C)C[C@@H](NC(=O)NNc1ccccc1)C(=O)O	5454570	PWKHPBWPDHXHST-LLVKDONJSA-N	265.313	1.812	50	40	CDGB	
COCCCNC(=O)/C(C#N)=C\c1ccc2c(c1)OCO2	4544495	RDWZGOANQCYPIM-GHXNOFRVSA-N	288.303	1.475	50	40	CDGB	
O=C(NNS(=O)(=O)c1ccccc1)c1ccc(F)cc1	320620	WEBBYWDDEOHCFZ-UHFFFAOYSA-N	294.307	1.449	50	40	CDGB	
C[N+](C)(C)CC(=O)N/N=C/c1c(O)ccc2ccccc12	1847205	JOVJVZQEMZCVIE-UHFFFAOYSA-O	286.355	1.702	50	40	CDGB	in-vitro
O=C(NC[C@@H]1CCCO1)C(=O)NN=C1CCCCCC1	59434342	WATHPLLHFOPFMV-LBPRGKRZSA-N	281.356	1.108	50	40	CDGB	
CN(C)c1ccc([N+](=O)[O-])cc1/C=C(\C#N)C(N)=O	408997922	PFDHBSAJYVKITQ-WEVVVXLNSA-N	260.253	1.053	50	40	CDGB	
C[C@@H]1CCCC[C@@H]1n1c(N)c(C(=O)CCl)c(=O)[nH]c1=O	72415065	CXROSKHIPWMNDS-SFYZADRCSA-N	299.758	1.292	50	40	CDGB	
C[C@@H]1C[C@H]1C(=O)NNC(=O)c1cccc2cccnc12	64509220	OIHSSCCYNPDWJP-BXKDBHETSA-N	269.304	1.652	50	40	CDGB	
CCOC(=O)N1CCC(NC(=O)[C@H](C)Cl)CC1	19429308	LUCWIXIGXAKJCL-QMMMGPOBSA-N	262.737	1.351	50	40	CDGB	
Cc1cc(OCC(=O)NNC(N)=S)cc(C)c1Cl	5924703	BSTBXZVOOCKEIR-UHFFFAOYSA-N	287.772	1.200	50	40	CDGB	
CC(=O)C[C@H]1C[C@@H]2[C@@H]3C=C[C@H]([C@H]4C(=O)OC(=O)[C@H]34)[C@@H]21	100660247	NSZMLCNSHZITQR-QMNVILFCSA-N	260.289	1.349	50	40	CDGB	
O=C(N/N=C/c1ccc2ccccc2n1)C(=O)N1CCCC1	59461456	HRBPXXGMUTZNJG-GZTJUZNOSA-N	296.330	1.307	50	40	CDGB	
O=C(N/N=C\c1ccccc1O)c1cccc(O)c1	4579322	XSZWDTHMORZIBZ-DHDCSXOGSA-N	256.261	1.862	50	40	CDGB	
CC(C)Oc1ccc(C(=O)NNC(=O)[C@H]2C[C@H]2C)cc1	17293570	SFJSNASBTCWRGB-MFKMUULPSA-N	276.336	1.891	50	40	CDGB	
N[C@H](Cc1ccccc1)C(=O)NNc1ccccn1	85389384	JOTIWDSBAVMRKO-GFCCVEGCSA-N	256.309	1.095	50	40	CDGB	
COc1cc(/C=N\NC(=O)c2ccco2)ccc1OCC#N	135763102	ZBILHJDWSLXORW-YVLHZVERSA-N	299.286	1.954	50	40	CDGB	
Cc1cc(C)n(CC(=O)N/N=C/c2ccccc2O)n1	188785	KTKLBLKESOHICW-OVCLIPMQSA-N	272.308	1.356	50	40	CDGB	
Cn1cccc1C(=O)NNC(=O)c1ccccc1F	12921047	KWKLZTGBFDQZQV-UHFFFAOYSA-N	261.256	1.239	50	40	CDGB	
Cc1cc(/C=N/NC(N)=O)c(C)n1Cc1ccco1	3546550	IEBJMUHFWYCFOW-VIZOYTHASA-N	260.297	1.748	50	40	CDGB	
CCCNC(=O)NNC(=O)[C@@H](CC)c1ccccc1	16990495	VFKJBWQINRUKPH-LBPRGKRZSA-N	263.341	1.921	50	40	CDGB	
O=C(COc1ccccc1Cl)NNC(=O)c1ccco1	4893172	YFEMHZCBBCIWRR-UHFFFAOYSA-N	294.694	1.773	50	40	CDGB	
Cc1ccc(OCC(=O)N/N=C/c2cccn2C)cc1	535380	JRGWBSXEEPIMOL-MHWRWJLKSA-N	271.320	1.863	50	40	CDGB	
CC(=O)C/C(C)=N/NC(=O)c1ccc([N+](=O)[O-])cc1	102787360	SHTJLYCRAHBIKA-MDWZMJQESA-N	263.253	1.680	50	40	CDGB	
CC(C)CCN1C(=O)/C(=N/NC(N)=O)c2ccccc21	100692722	KEPZILGWMONQIS-FOWTUZBSSA-N	274.324	1.452	50	40	CDGB	
CCOC(=O)[C@H](CCC(=O)OC)C(=O)CBr	82238041	NLHDKCOHNOMLSA-SSDOTTSWSA-N	295.129	1.083	50	40	CDGB	
C=C(C#N)[C@](O)(c1ncc(Cl)n1C)C(F)(F)F	8718099	ZMTVGKXRRYJOPR-QMMMGPOBSA-N	265.622	1.903	50	40	CDGB	
CC(=O)NNC(=O)Cc1csc(-c2ccc(F)cc2)n1	9870114	ZCVGBDMWLVNUSP-UHFFFAOYSA-N	293.323	1.659	50	40	CDGB	
COc1ccccc1NC(=O)C/C(C)=N/NC(C)=O	5288080	LYBMILHGHUQDRT-OQLLNIDSSA-N	263.297	1.536	50	40	CDGB	
NC(=O)OC[C@@H](Br)CBr	103644667	XPGGXNIIXHFGKQ-VKHMYHEASA-N	260.913	1.240	50	40	CDGB	
CCOC(=O)/C(C#N)=C/c1ccc(C(=O)OC)cc1	8227450	BGVOMAWEAKULOV-XYOKQWHBSA-N	259.261	1.943	50	40	CDGB	
COc1cccc2cc(/C=C/C(=O)NNC(C)=O)oc12	23199025	CTSXVVATGASUBP-VOTSOKGWSA-N	274.276	1.622	50	40	CDGB	
CC(C)C(=O)[C@@H](C[C@@H](Cl)[N+](C)(C)C)C(=O)O	71404750	RPCPISLONJWNPZ-BDAKNGLRSA-O	250.746	1.574	50	40	CDGB	
CC(C)(C)OC(=O)N1CCC[C@H]1CNC(=O)CCl	79392443	KVSZSDVGFRPYCD-VIFPVBQESA-N	276.764	1.741	50	40	CDGB	
CS(=O)(=O)[C@@H](Br)[C@@H](O)c1ccccc1	96518991	TXVQBEZNRVVKHB-DTWKUNHWSA-N	279.155	1.486	50	40	CDGB	
COc1nn(C)cc1NC(=O)[C@H](C)Br	256054455	WIHRTSNJHWAHDB-YFKPBYRVSA-N	262.107	1.151	50	40	CDGB	
O=C1N[C@H](Cc2ccccc2Br)C(=O)O1	1772714825	YODMRTITZFHXBG-MRVPVSSYSA-N	270.082	1.627	50	40	CDGB	
O=C(N/N=C\c1ccc([N+](=O)[O-])o1)c1ccccc1O	5898037	AFDVLSIRUVYOAF-QPEQYQDCSA-N	275.220	1.657	50	40	CDGB	
N=C(N)N/N=C(/CBr)c1ccccc1	17424554	UNSDFWBQKXBXPV-JYRVWZFOSA-N	255.119	1.269	50	40	CDGB	
Cn1ccc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)n1	132309	JJSJSWLERHQOAP-MDWZMJQESA-N	273.252	1.092	50	40	CDGB	
CC(C)c1ccc(OCn2ccc(C(=O)NN)n2)cc1	2535613	KCFIWAKMBPJXOO-UHFFFAOYSA-N	274.324	1.647	50	40	CDGB	
O=C(N/N=C/c1ccccn1)c1ccc([N+](=O)[O-])cc1	255883	SSGCHTFAHFBUJG-OQLLNIDSSA-N	270.248	1.754	50	40	CDGB	
O=C(Cl)C1CCN(S(=O)(=O)c2cccs2)CC1	11895466	OOODIBXOAOHQFI-UHFFFAOYSA-N	293.797	1.914	50	40	CDGB	
CCc1nnc(NNC(=O)C2CCCCC2)nc1O	28561603	XXMHJXAGYWKVIT-UHFFFAOYSA-N	265.317	1.163	50	40	CDGB	
COC(=O)N/N=C(\C)c1cccc(N2CCOC2=O)c1	98055521	NCWIAFPLOLCDMW-NTEUORMPSA-N	277.280	1.723	50	40	CDGB	
CC1=C(C#N)C(=O)[C@H](C)C(O)=C1CN1CCOCC1	98177469	MLQAQWXKPZOYND-JTQLQIEISA-N	262.309	1.190	50	40	CDGB	
CCOC(=O)N/N=C/c1ccc(OC)cc1OC	28279	OAZBAKPXSVIJCN-MDWZMJQESA-N	252.270	1.784	50	40	CDGB	
N#CC1=C(N)Oc2ccc(N)cc2[C@H]1c1cccnc1	125689	QIAABJUGHPCJRH-CQSZACIVSA-N	264.288	1.882	50	40	CDGB	
O=C(N/N=C/c1cccs1)C(=O)NC1CCCC1	59515580	LGZBDTKBBMXRIM-MDWZMJQESA-N	265.338	1.257	50	40	CDGB	
Cn1cc(C(=O)NNC(=O)c2ccncc2)c2ccccc21	12543368	XTEWTUWRANXOQJ-UHFFFAOYSA-N	294.314	1.648	50	40	CDGB	
N#C/C(=C\c1ccc(O)c(Br)c1)C(N)=O	23723521	GCZFJXDLMHAZOM-XVNBXDOJSA-N	267.082	1.547	50	40	CDGB	
COc1ccc(C(=O)NNC(=O)c2ccc[nH]2)cc1	6990969	FNOSBNGSDBMWQG-UHFFFAOYSA-N	259.265	1.098	50	40	CDGB	
O=C(CC1CCCC1)NNC(=O)c1n[nH]c2c1CCCC2	9895935	PLONXEHFWFTKMW-UHFFFAOYSA-N	290.367	1.630	50	40	CDGB	
CC(C)C(=O)[C@H](C[C@@H](Cl)[N+](C)(C)C)C(=O)O	71404751	RPCPISLONJWNPZ-IUCAKERBSA-O	250.746	1.574	50	40	CDGB	
C/C(=N/NC(=O)c1cnccn1)c1ccccc1O	16137146	OVPGSRVGLNGSII-SXGWCWSVSA-N	256.265	1.336	50	40	CDGB	
O=C1OC(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]4N=NN(c5ccccc5)[C@H]43)[C@@H]12	104092575	LSHWOUWCPATNFF-PTEOKISQSA-N	283.287	1.577	50	40	CDGB	
CC(C)C(=O)NNS(=O)(=O)c1ccc(F)c(Cl)c1	10109425	YOBGYVKQFGSPID-UHFFFAOYSA-N	294.735	1.445	50	40	CDGB	
C[C@@H](NC(=O)C(=O)N/N=C/c1ccco1)c1ccccc1	3153226	NZEAHBJAQJTZGX-HPUUJOOBSA-N	285.303	1.607	50	40	CDGB	
CCNC(=S)NNC(=O)COc1ccc(Cl)cc1	5795316	IINNSQYFXURFKQ-UHFFFAOYSA-N	287.772	1.234	50	40	CDGB	
COc1cc(N2CCCCC2)ccc1/C=N/NC(N)=O	409248775	QLFKCOQJWFUUEX-MHWRWJLKSA-N	276.340	1.688	50	40	CDGB	
O=C(N/N=C\c1cccc([N+](=O)[O-])c1O)c1ccco1	409096921	LKEJAGIJDUKTBV-QPEQYQDCSA-N	275.220	1.657	50	40	CDGB	
O=C(Nc1ccccc1)C(=S)NNC(=O)c1ccccc1	34925440	ATKQWLFSANHOSZ-UHFFFAOYSA-N	299.355	1.887	50	40	CDGB	
O=C(C[n+]1ccccc1)N/N=C\c1ccc([N+](=O)[O-])s1	5063035	PTPPYNQMMMIESG-JYRVWZFOSA-O	291.312	1.094	50	40	CDGB	
CCOC(=O)c1ccc(N[C@H](CO)CCl)cc1	163782	GKJLCTORZIGKPV-NSHDSACASA-N	257.717	1.875	50	40	CDGB	
O=C(Cc1cc(O)n[nH]1)N/N=C/C=Cc1ccccc1	2033233728	FYVVJTZSEOXUIW-KJTBEZCUSA-N	270.292	1.473	50	40	CDGB	
C[C@H](Cl)C(=O)c1ccc2c(c1)n(C)c(=O)n2C	11770358	ATRAECPEHKXFDZ-ZETCQYMHSA-N	252.701	1.687	50	40	CDGB	
CC/C(C)=N\NC(=O)CCC(=O)NCc1ccccc1	12577829	OTCSKLHGKPAAGS-ATVHPVEESA-N	275.352	1.985	50	40	CDGB	
CC(C)C(=O)NNC1=CC(=O)C[C@@H](c2ccco2)C1	408751512	RLLSAUAUBWFGGS-JTQLQIEISA-N	262.309	1.887	50	40	CDGB	
CCN1CCC2(CC1)C(C#N)=C(N)Oc1n[nH]c(C)c12	5398316	VLNVOVKQDAELNP-UHFFFAOYSA-N	273.340	1.158	50	40	CDGB	
O=C(CN1CCCCC1)N/N=C/c1ccc(O)cc1	408719801	LWEPOYHLXOIBIO-XNTDXEJSSA-N	261.325	1.328	50	40	CDGB	
NNC(=O)CC(=O)Nc1cccc(Cl)c1Cl	32579484	CZSXLEJXFRXUFN-UHFFFAOYSA-N	262.096	1.312	50	40	CDGB	
COc1ccc(O)c(/C=N/NC(=O)CC2(C)OCCO2)c1	1098571	ULGYFIMYQWJLHZ-OQLLNIDSSA-N	294.307	1.004	50	40	CDGB	
Cn1cc(N2CCC[C@@H](Br)C2=O)cn1	68592146	TUIXJLZBZLVTQX-MRVPVSSYSA-N	258.119	1.310	50	40	CDGB	in-vitro
CC(C)c1ccc(/C=N/NC(=O)CN2CCOCC2)cc1	20248661	IWXYIIJSRNKYKM-GZTJUZNOSA-N	289.379	1.592	50	40	CDGB	
CC(=O)N/N=C1\C(=O)N(C2CSC2)c2ccc(F)cc21	223754632	ADJWPTZTALYINW-VBKFSLOCSA-N	293.323	1.128	50	40	CDGB	
NNC(=O)c1cnc(Cc2ccc(Cl)cc2)nc1	223457169	WEIAGWSKBCITGA-UHFFFAOYSA-N	262.700	1.324	50	40	CDGB	
O=C1Nc2ccc(C(F)(F)F)cc2/C1=N/NC(=O)C1CC1	223747795	ZOOLTHLUOFTAMH-UHFFFAOYSA-N	297.236	1.888	50	40	CDGB	
Cc1cc2c(c(=O)[nH]1)[C@@H](c1ccc(O)cc1)C(C#N)=C(N)O2	5988371	IDHXFBFVKUPHRO-ZDUSSCGKSA-N	295.298	1.607	50	40	CDGB	
Cc1cc(=O)n(C)c(=O)n1CCCCBr	2566466	ZIVCNHYTBURYPE-UHFFFAOYSA-N	275.146	1.031	50	40	CDGB	
CCOc1ccccc1/C=N/NC(=O)C(=O)NC(C)C	7812030	UYQBFOIBPFSDFB-OQLLNIDSSA-N	277.324	1.060	50	40	CDGB	
O=C(NNC(=O)c1cccs1)c1ccc2c(c1)OCO2	2632137	SLYLTYZSHXVVHO-UHFFFAOYSA-N	290.300	1.552	50	40	CDGB	
O=C(NNC(=O)[C@@H]1CCCC[C@H]1C(=O)O)c1ccccc1	2759020	WTRNKGKTTLXOMT-VXGBXAGGSA-N	290.319	1.339	50	40	CDGB	
Cc1ccc(-c2cc(C(=O)NN)c3c(C)nn(C)c3n2)cc1	12394547	RCXZQGXAAZDQOM-UHFFFAOYSA-N	295.346	1.856	50	40	CDGB	
O=C(CNc1ccccc1)N/N=C/c1cccc(O)c1O	6867001	MTNCCPRUXWSIQP-RQZCQDPDSA-N	285.303	1.660	50	40	CDGB	
CN(C)C(=O)/C(C#N)=C\c1ccc2c(c1)OCCO2	408848359	UGJCMNIPQZAYRK-XFFZJAGNSA-N	258.277	1.453	50	40	CDGB	
C[C@]1(C(=O)NN)NC2(CCCCC2)Cc2ccccc21	36270135	ISDUMHMNLGUGDR-HNNXBMFYSA-N	273.380	1.740	50	40	CDGB	
CCC[C@H](C)NC(=O)NNC(=O)c1ccc(F)cc1	32795148	YSPOKDRLWNCMMC-VIFPVBQESA-N	267.304	1.958	50	40	CDGB	
COc1ccc(OC)c(N2C[C@@H](C(=O)Cl)CC2=O)c1	45952949	AMXYHRAXIIACAH-QMMMGPOBSA-N	283.711	1.822	50	40	CDGB	
O[C@@H]1[C@@H]2[C@@H]3[C@H]4C[C@H]2[C@H]2[C@@H]4[C@H](I)[C@H]3[C@H]12	245284460	RXTXQWBRGIFYJK-YYAXBZNDSA-N	288.128	1.539	50	40	CDGB	
C[C@@H](Cl)Cn1c(Cl)nc2c1c(O)nc(=O)n2C	618256009	CYTSCDMIVVOQBE-SCSAIBSYSA-N	277.111	1.116	50	40	CDGB	
CO[C@H]1O[C@@H](CCl)[C@H](Cl)C[C@@H]1OC(C)=O	5063526	WBBHBLUJGMDNHY-XGEHTFHBSA-N	257.113	1.526	50	40	CDGB	
NC(=O)N/N=C/c1cccc(OCCBr)c1	6220806	QAYDYRZFHCCORN-NTUHNPAUSA-N	286.129	1.463	50	40	CDGB	
CCOC(=O)CCSSCCC(=O)OC	1626966	HOSSMIFZHYUYGP-UHFFFAOYSA-N	252.357	1.884	50	40	CDGB	
NNC(=O)c1cc(I)ccc1Cl	2580657	PAQYKCUIQDGFGS-UHFFFAOYSA-N	296.495	1.548	50	40	CDGB	
O=C(O)c1ccc(C(=O)OCCBr)cc1	2572601	SQFCKVQQFAJQCM-UHFFFAOYSA-N	273.082	1.937	50	40	CDGB	in-vitro
C[C@]12CC3CC(C(=O)NNC(N)=O)(C1)C[C@](C)(C3)C2	100318141	WXOVAVXCJROWQY-ZFGZOAHFSA-N	265.357	1.683	50	40	CDGB	
O=C(NNC(=O)c1n[nH]c2ccccc12)c1ccco1	5269834	UUTZGHNWCOLEFS-UHFFFAOYSA-N	270.248	1.231	50	40	CDGB	
Cc1n[nH]c2c1[C@@H](c1cccc(O)c1)C(C#N)=C(N)O2	18286089	NEGLIROVJFKWNW-LBPRGKRZSA-N	268.276	1.642	50	40	CDGB	
N#CC(C#N)=Cc1cc2c(c([N+](=O)[O-])c1)OCCO2	85408686	MMGMJTQWZJEAPY-UHFFFAOYSA-N	257.205	1.797	50	40	CDGB	
O=S1(=O)C[C@@H](Cl)[C@@H](OC[C@@H](Cl)CCl)C1	222187147	OTBFJKBRVDCGDS-XVMARJQXSA-N	281.588	1.254	50	40	CDGB	
O[C@@H]1[C@@H]2[C@@H]3[C@@H]4C[C@@H]2[C@H]2[C@H]4[C@@H](I)[C@H]3[C@@H]12	195528777	RXTXQWBRGIFYJK-RDMFYJDQSA-N	288.128	1.539	50	40	CDGB	
CC(C)COC(=O)NNC(=O)c1ccccc1N	255189636	RFGXWLRLNJQGBO-UHFFFAOYSA-N	251.286	1.296	50	40	CDGB	
Cc1cc(C)n(-c2ccc(Cl)c(C(=O)NN)c2)n1	10338355	QJMHDSXTHUHJMI-UHFFFAOYSA-N	264.716	1.746	50	40	CDGB	
COc1ccccc1/C=N\NC(=O)c1ccccn1	19849626	GPGBAQMQSBWBJG-YBEGLDIGSA-N	255.277	1.854	50	40	CDGB	
CCCCNC(=S)NNC(=O)c1sccc1C	13470857	BEUOYGRJJNAAPB-UHFFFAOYSA-N	271.411	1.966	50	40	CDGB	
O=C(NNC(=O)c1n[nH]c2ccccc12)c1ccccn1	5269687	CKJNQWFTYHZQEG-UHFFFAOYSA-N	281.275	1.033	50	40	CDGB	
N#CC1=C(N)n2ncnc2N[C@H]1c1c(F)cccc1Cl	18199167	GZLUIUFCASYGEZ-SNVBAGLBSA-N	290.689	1.888	50	40	CDGB	
C[C@@H](Cl)C(=O)NC[C@H]1COc2ccccc2O1	40430285	NGAXHIJVMSUPIB-BDAKNGLRSA-N	255.701	1.570	50	40	CDGB	
COc1ccc2ccc(OC)c(/C=N/NC(N)=O)c2c1	566552	CKYQOSLGJYJQAG-LZYBPNLTSA-N	273.292	1.859	50	40	CDGB	
COc1ccc(/C=C/C(=O)NN)c(Cl)c1OC	2575162	XDUQFMKRVAWHJI-GQCTYLIASA-N	256.689	1.360	50	40	CDGB	
C[C@H]1C(C#N)=C(N)Oc2n[nH]c(-c3ccc(O)cc3)c21	8568938	YNVOFWQJFYQQAS-ZETCQYMHSA-N	268.276	1.972	50	40	CDGB	
Cn1c(C(=O)NN)cc2cc(Br)ccc21	95725649	XEMUJQUHHFIUSB-UHFFFAOYSA-N	268.114	1.544	50	40	CDGB	
CC(=O)NNC(=O)[C@H](C)Sc1ccccc1C	96003433	HZOMNPFCJQLZJF-VIFPVBQESA-N	252.339	1.643	50	40	CDGB	
O=NN(CCCl)C(=O)NC1CCC(CC(=O)O)CC1	17004319	RGSCZHWAYJQOJX-UHFFFAOYSA-N	291.735	1.952	50	40	CDGB	
Cc1cc(OCn2ccc(C(=O)NN)n2)cc(C)c1Cl	2535595	ZCADLCVOIXTPSC-UHFFFAOYSA-N	294.742	1.793	50	40	CDGB	
O=C(NNCN1C(=O)c2ccccc2C1=O)c1ccccc1	1725934	MPELTAXBVPQJSQ-UHFFFAOYSA-N	295.298	1.175	50	40	CDGB	
Cc1ccccc1OCC(=O)N/N=C/c1ccccn1	259307	NMOVELUNTQSILU-LICLKQGHSA-N	269.304	1.919	50	40	CDGB	
C[C@]12C[C@H]3C[C@@H]1[C@H](OC2=O)[C@@H]3I	104053650	YECMDBLKIWRHSW-LVAAGULDSA-N	278.089	1.762	50	40	CDGB	
CC(=O)OC1=N[C@@H](O)C(Cl)(Cl)C[C@@H]1Cl	494953	AMBWQRMXXAOXMG-NJGYIYPDSA-N	260.504	1.451	50	40	CDGB	
C=CCNC(=O)C(=O)NN=C1CCCCCCC1	58885587	YCMCAITXKLRCBU-UHFFFAOYSA-N	251.330	1.505	50	40	CDGB	
CCc1[nH]nc2c1[C@H](c1ccncc1)C(C#N)=C(N)O2	4092513	SRMICTKQFGJSHB-LLVKDONJSA-N	267.292	1.585	50	40	CDGB	
CCOC(=O)C1=C(CCl)NC(=O)N[C@@H]1c1ccco1	4207226	XHNONBRRPYWXOS-SNVBAGLBSA-N	284.699	1.690	50	40	CDGB	
O=C(CN1CCCCCCC1)NNC(=O)c1ccccc1	7486686	ANTYHVAHINCUPF-UHFFFAOYSA-N	289.379	1.714	50	40	CDGB	
CCOC(=O)N/N=C\c1cc(OC)c(OC)c(OC)c1	31719681	OXVLHYLQPYDXCR-ZSOIEALJSA-N	282.296	1.792	50	40	CDGB	
CCS(=O)(=O)C1(c2noc(CCl)n2)CCC1	96531983	NHWXIVWRSHTRHI-UHFFFAOYSA-N	264.734	1.622	50	40	CDGB	
O=S1(=O)C[C@H](Cl)[C@H](NCc2cccc(Cl)c2)C1	575419878	ACFVGPFLUXXIRN-WDEREUQCSA-N	294.203	1.834	50	40	CDGB	
Cc1ccc(C(=O)N/N=C/c2ccc3c(c2)OCO3)cn1	261468	WJEBJTZVMKLYKZ-REZTVBANSA-N	283.287	1.883	50	40	CDGB	
CC(=O)NC1=NN(c2ccccc2)C(=O)[C@@H]1SC#N	16321031	QBGWQFOZRRKVES-SNVBAGLBSA-N	274.305	1.066	50	40	CDGB	
O=C(CCl)NCCC(=O)Nc1cccc(F)c1	8733092	YGHLKVFUQFDGOF-UHFFFAOYSA-N	258.680	1.509	50	40	CDGB	
CC(=O)NNC(=S)NC[C@@H](Cl)Cc1cccc(C)c1	4906049	UPIUIQWERFEDEB-LBPRGKRZSA-N	299.827	1.660	50	40	CDGB	
CCN(CC)C(=O)C(=O)N/N=C/c1ccccc1Cl	59515445	BCPBDGOHZVRDHC-OQLLNIDSSA-N	281.743	1.659	50	40	CDGB	
N[C@@H]1C[C@H](C(=O)c2ccc(N=C=S)cc2)OC1=O	33655183	BIYXYJJYRAWGFV-NXEZZACHSA-N	262.290	1.246	50	40	CDGB	
O=C(NCC1CC1)NNC(=O)c1ccc(F)cc1	32779713	SWFIVDVFKFFFTD-UHFFFAOYSA-N	251.261	1.180	50	40	CDGB	
COC(=O)c1ccnc(N2CCC(Cl)CC2)n1	72226252	ZNKKMXABKKXRHU-UHFFFAOYSA-N	255.705	1.471	50	40	CDGB	
COCCn1c(=O)[nH]c2cc(C(=O)Cl)ccc21	13997840	HHCGPOPMPVLPPM-UHFFFAOYSA-N	254.673	1.355	50	40	CDGB	
Cc1cc(C)c(OCC(=O)NN)c(Br)c1	244388	AASQHLMSLQCBLR-UHFFFAOYSA-N	273.130	1.435	50	40	CDGB	
N#CC1=C(c2ccccc2)[C@](O)(c2ccccc2)NC1=O	331865	DNNPZVTYQAHMTJ-QGZVFWFLSA-N	276.295	1.939	50	40	CDGB	
CCOc1cc(/C=C(\C#N)C(=O)NCCOC)ccc1O	3264170	FHQZYZLZXQLPBL-XYOKQWHBSA-N	290.319	1.460	50	40	CDGB	
Cc1noc(C)c1CC(=O)NNC(=O)c1cc(Cl)c[nH]1	9548497	SKJNYMIRVOOUKU-UHFFFAOYSA-N	296.714	1.277	50	40	CDGB	
O=C(CCn1nnc2ccccc21)N/N=C/c1ccco1	181611	PLSXOELDQYEMQQ-XNTDXEJSSA-N	283.291	1.565	50	40	CDGB	
CCc1ccc(/C=N/NC(=O)C(=O)NCC(C)C)cc1	5477253	PNGUCXPROMZCLV-LICLKQGHSA-N	275.352	1.471	50	40	CDGB	
C/C=N/O[C@]1(C(C)(C)C)OC(N)=C(C#N)C1=C(C#N)C#N	100240610	GZZIJFMWILQDPY-YHWACYHISA-N	285.307	1.819	50	40	CDGB	
C[C@H](Br)C(=O)NCCc1ccc(O)c(O)c1	90615508	LGZVAJNPGRBFOC-ZETCQYMHSA-N	288.141	1.540	50	40	CDGB	
O=C(CBr)CC(=O)Nc1ccccc1	1700587	RJTROOIXLNVHNB-UHFFFAOYSA-N	256.099	1.979	50	40	CDGB	
CC(C)(C)C(=O)NC(=S)NNC(=O)c1cccs1	6357155	DCQAJPNHXBGOSW-UHFFFAOYSA-N	285.394	1.430	50	40	CDGB	
COC(=O)c1cccc2c1[C@H]1C=C[C@@H]2[C@H]2C(=O)OC(=O)[C@H]12	101021403	FMXJBHKQHZUJOY-HIAZDOBYSA-N	284.267	1.540	50	40	CDGB	
CC(=O)Nc1ccc(OCC(=O)N/N=C\C(C)C)cc1	4545267	VBYGYXDIXZBMOW-NVNXTCNLSA-N	277.324	1.782	50	40	CDGB	
CCSc1nc2c(c(=O)[nH]1)[C@H](C(C)C)C(C#N)=C(N)O2	8580297	OEAKWKMUPMLMDO-MRVPVSSYSA-N	292.364	1.708	50	40	CDGB	
CCN(CC)C(=O)[C@@H]1CCCN1C(=O)CBr	72207512	HUTPSBHBXCBNMU-VIFPVBQESA-N	291.189	1.241	50	40	CDGB	
C/C=N/NC(=O)COc1ccc(Br)cc1	5621352	JAZRETFGJONYHD-SWGQDTFXSA-N	271.114	1.950	50	40	CDGB	
ClCCOC[C@H]1CO[C@@H]([C@@H]2CC[C@@H]3O[C@@H]3C2)O1	5376995	UOABVMCSUDYSAN-YBXAARCKSA-N	262.733	1.551	50	40	CDGB	
O=C(Cc1ccccc1)NNC(=O)N[C@H]1C=CCCC1	5773217	VLOBFPINVVTKPB-ZDUSSCGKSA-N	273.336	1.668	50	40	CDGB	
CCN(CC)C(=O)/C(C#N)=C/c1ccc(O)c(O)c1	2088617630	IACDFFVLQMLTIW-YRNVUSSQSA-N	260.293	1.873	50	40	CDGB	
O=S1(=O)CC[C@@H](Br)[C@H]1Br	1280964	IWPCGTXDZACYSU-DMTCNVIQSA-N	277.965	1.289	50	40	CDGB	
C=CCc1ccc(O[C@H](C)C(=O)NN)c(OC)c1	2732060	QSKWVVAPCGMBJH-SECBINFHSA-N	250.298	1.181	50	40	CDGB	
CCOC(=O)/C(C#N)=C/NC(=O)c1ccc(C)cc1	28293862	CDJVLKZZIIHEJY-FMIVXFBMSA-N	258.277	1.695	50	40	CDGB	
N#C/C(=C/c1ccc(N2CCOCC2)cc1)C(=O)O	44867207	HWGRTFSVKFEGGE-XFXZXTDPSA-N	258.277	1.515	50	40	CDGB	
CCS(=O)(=O)N1CCc2cc(C(=O)CCl)ccc21	4205632	FOEPKQTUSMHKED-UHFFFAOYSA-N	287.768	1.820	50	40	CDGB	
CCOc1ccccc1NC(=S)NNC(C)=O	6393893	VGKDMDBVKWHUJD-UHFFFAOYSA-N	253.327	1.423	50	40	CDGB	
CCC(=O)NNC(=O)CCC(=O)Nc1ccc(C)cc1C	4508645	ZYXDZYDSJYDPGU-UHFFFAOYSA-N	291.351	1.580	50	40	CDGB	
CC(=O)/C(C#N)=C1/NC(=O)[C@@H](Cc2ccc(F)cc2)S1	16661276	JRFCSAZJRVWQNW-POKNLVKOSA-N	290.319	1.924	50	40	CDGB	
CCOC(=O)N/N=C\c1c(C)nn(-c2ccccc2)c1O	71335849	ULXPUOYJDBDYMD-DHDCSXOGSA-N	288.307	1.966	50	40	CDGB	
C[C@](Cc1ccc([N+](=O)[O-])cc1)(SC#N)C(N)=O	72427574	OLCIYOQDZOOJOT-LLVKDONJSA-N	265.294	1.596	50	40	CDGB	
Cc1ccc([C@H](O)[C@H](Br)S(C)(=O)=O)cc1	96519024	QDCLXPFJNXXQHC-VHSXEESVSA-N	293.182	1.794	50	40	CDGB	
C/C(=N\NC(=O)c1ccncc1)c1ccc(O)c(O)c1	255190849	ZZHOJIIBCBZJFU-CXUHLZMHSA-N	271.276	1.647	50	40	CDGB	
CCOC(=O)N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2	5049248	QXXGVCDIXJWPGX-XGICHPGQSA-N	281.224	1.404	50	40	CDGB	
O=C(CCl)NNC(=O)[C@@H]1CC=C[C@H]1C(Cl)Cl	159262	RKESAPPEQAAMQG-PHDIDXHHSA-N	285.558	1.369	50	40	CDGB	
CC1(C)[C@@H]2CC[C@]1(C(=O)NNc1ccccc1)C(=O)C2=O	100262002	ADFMRURSUCPWFR-BDJLRTHQSA-N	286.331	1.704	50	40	CDGB	
O=C(CN1CCOCC1)N/N=C/c1ccc(Cl)cc1	20248292	PIXKRWWWJNEPCM-OQLLNIDSSA-N	281.743	1.122	50	40	CDGB	
COc1cccc([C@@H]2Nc3ncnn3C(N)=C2C#N)c1OC	18199185	CYVGLTHXDIMXNG-NSHDSACASA-N	298.306	1.113	50	40	CDGB	
O=S(=O)(NC[C@@H](Cl)CCl)c1ccccc1	1711116	VOPKLHWEWUCGNI-QMMMGPOBSA-N	268.165	1.811	50	40	CDGB	
CC1=C(C#N)[C@@H](c2ccccc2)C(C)=[N+]([O-])[C@@]1(C#N)C(N)=O	3058504	PWKQLBSTFHJHAA-GDBMZVCRSA-N	294.314	1.343	50	40	CDGB	
Nc1ccc(-n2ccnc2[P@@](=O)(O)c2ccccc2)cc1	100747054	HYHSKYNXHSWGCJ-UHFFFAOYSA-N	299.270	1.676	50	40	CDGB	
COc1cccc(NC(=O)NNc2cnccn2)c1	32779549	OUXMFDONUXOWLL-UHFFFAOYSA-N	259.269	1.634	50	40	CDGB	
COc1ccc(C(=O)/C=C/NNC(=O)c2ccncc2)cc1	59381771	FDSKUXCWEFYHIZ-DHZHZOJOSA-N	297.314	1.721	50	40	CDGB	
C[C@@H]1CCC[C@@H](C)N1c1nc(N)nc(CCl)n1	20153883	UDMDQDOJNKQAGX-HTQZYQBOSA-N	255.753	1.960	50	40	CDGB	
O=C(CCl)Nc1ccc(S(=O)(=O)C(F)F)cc1	12504998	HNWHTAQDCJZYMT-UHFFFAOYSA-N	283.683	1.860	50	40	CDGB	
Cc1ccc(C(=O)NNC(=O)c2cccc(N(C)C)c2)o1	12517273	XXHTVNYQRIINJC-UHFFFAOYSA-N	287.319	1.729	50	40	CDGB	
CCOC(=O)/C(C#N)=C\c1cc(C(=O)OCC)c(N)s1	3167092	QQSXZMRQPDCLSI-YVMONPNESA-N	294.332	1.977	50	40	CDGB	
C[C@@]1(C(=O)NNC(=O)C2CC2)CC1(Cl)Cl	26968767	CXQCJOBOXGPYEH-QMMMGPOBSA-N	251.113	1.128	50	40	CDGB	
CC(=O)Oc1ccc2c(=O)c(/C=C/C=O)coc2c1	2024649	MMJISHAWBFSZMV-NSCUHMNNSA-N	258.229	1.930	50	40	CDGB	
C[C@H](NC(=O)CCl)c1ccc2c(c1)CC(=O)N2	62146696	OIUCXAHCSVZEBW-ZETCQYMHSA-N	252.701	1.597	50	40	CDGB	in-vitro
O=C(N/N=C1/CCCc2nonc21)c1ccccc1	4361351	BFCUBDKPHBNMHO-UVTDQMKNSA-N	256.265	1.540	50	40	CDGB	
BrCCOc1nnnn1-c1ccccc1	4653517	QFPBRYGOTBNAPX-UHFFFAOYSA-N	269.102	1.436	50	40	CDGB	
Cc1[nH]nc2c1[C@@]1(CCN(C)C[C@H]1C)C(C#N)=C(N)O2	4631579	SZRRCCQUNQEPKA-XLKFXECMSA-N	273.340	1.014	50	40	CDGB	
Cc1cc(C)cc(NC(=O)C(=O)N/N=C/c2ccccn2)c1	408970214	CSSIMTNREFFIOH-VCHYOVAHSA-N	296.330	1.787	50	40	CDGB	
CC/C(=N\NC(=O)C(N)=O)c1ccc(Cl)cc1Cl	13954786	OMLABBWSSKCQBM-OQLLNIDSSA-N	288.134	1.709	50	40	CDGB	
CCc1ccc(C(=O)N/N=C2\C(=O)Nc3ccccc32)nc1	1052953	AWBKISUPYKXVKD-UHFFFAOYSA-N	294.314	1.730	50	40	CDGB	
CCc1ccc2c(c1)/C(=N\NC(=O)c1ccncc1)C(=O)N2	8445929	JDTMRSBSKUUXRJ-UHFFFAOYSA-N	294.314	1.730	50	40	CDGB	
CC1=NNC(=O)[C@@H]1CCC(=O)N/N=C\c1sccc1C	100109888	CVHQBTNDIHMTPG-QOUOVQQFSA-N	292.364	1.409	50	40	CDGB	
O=C(COc1ccccc1)N/N=C/c1cccc(O)c1	580991	JKGKBGNRTNHEDK-MHWRWJLKSA-N	270.288	1.921	50	40	CDGB	
Cc1nn(C)cc1NC(=S)NNC(=O)c1ccoc1C	2798703	XCOOWMOSCCOACH-UHFFFAOYSA-N	293.352	1.261	50	40	CDGB	
CCc1nnc(NNC(=O)c2ccccc2C)nc1O	28561601	HBJBGCSGXIIJGO-UHFFFAOYSA-N	273.296	1.205	50	40	CDGB	
O=C(O)/C=C\C(=O)NNC(=O)c1cccc2ccccc12	409383485	VWZSNMFMNLRGRO-HJWRWDBZSA-N	284.271	1.242	50	40	CDGB	
O=C(NN[C@@H]1OC(=O)c2ccccc21)c1ccncc1	5498842	DRCFAMMBPPPPNW-CYBMUJFWSA-N	269.260	1.185	50	40	CDGB	
CCOc1cc2c(cc1/C=C(\C#N)C(=O)NC)OCO2	409095705	IIRITMLQBFGWHW-ONNFQVAWSA-N	274.276	1.467	50	40	CDGB	
CS(=O)(=O)[C@H](Cl)[C@H](O)c1cccc(F)c1	96518876	FGHMJTMMUAENST-BDAKNGLRSA-N	252.694	1.469	50	40	CDGB	
C/C(CC(O)(C(F)(F)F)C(F)(F)F)=N\NC(N)=O	16958409	IYPWRMBIPMZJCT-CRKCGEKBSA-N	281.156	1.276	50	40	CDGB	
O=C(N/N=C/C=N/NC(=O)c1ccccc1)c1ccccc1	15775131	GKXLVGRDPOROER-JYFOCSDGSA-N	294.314	1.818	50	40	CDGB	
C[N+](C)(C)CC(=O)N/N=C/c1ccccc1Cl	1847115	JXTJVWAJSLUNMJ-RIYZIHGNSA-O	254.741	1.496	50	40	CDGB	
CCCOc1ccc(/C=C(/C#N)C(=O)Nn2cnnc2)cc1	4906029	NNMYRUGTASAZEL-JYRVWZFOSA-N	297.318	1.744	50	40	CDGB	
O=C(CCl)Nc1ccc(C(=O)O)cc1[N+](=O)[O-]	12769430	LIJBLHADASRVHV-UHFFFAOYSA-N	258.617	1.470	50	40	CDGB	
Cc1cc(C)nc(NNC(=O)[C@@H]2C[C@H]2c2ccco2)n1	49398702	DNZNBYFNDOAHON-GHMZBOCLSA-N	272.308	1.933	50	40	CDGB	
CC(C)=NNC(=O)[C@@H](C)N(c1ccccc1)S(C)(=O)=O	408906296	FWCYJMWJZKSYRY-LLVKDONJSA-N	297.380	1.353	50	40	CDGB	
ICC12CCN(CC1)CC2	32149586	AXSAGINOFYWIQV-UHFFFAOYSA-N	251.111	1.907	50	40	CDGB	
CCC(CCl)(CCl)C(=O)Cn1cncn1	238198222	AQXFLWVFRONQEF-UHFFFAOYSA-N	250.129	1.721	50	40	CDGB	
CS(=O)(=O)[C@H](Br)[C@H](O)c1cccc(F)c1	96519036	TVEPBPOVONVXGR-BDAKNGLRSA-N	297.145	1.625	50	40	CDGB	
Cc1cc(C(=O)NNC(=O)NC[C@@H]2CCCO2)c(C)o1	48729764	GLXYDLOWCJSMFS-JTQLQIEISA-N	281.312	1.019	50	40	CDGB	
C[C@H](Cl)C(=O)Nc1ccccc1C(=O)Nn1cnnc1	14406075	ZETWVQASDXVEGQ-QMMMGPOBSA-N	293.714	1.228	50	40	CDGB	
CC1=C(C#N)C(=O)NC(=O)/C1=C\Nc1cccc(O)c1	16694137	WAHZPJZFBQKZDL-GHXNOFRVSA-N	269.260	1.184	50	40	CDGB	
C[C@H](Cl)C(=O)NCCC(=O)Nc1cccc(F)c1	8733093	ILDDAYBURXAKGX-QMMMGPOBSA-N	272.707	1.898	50	40	CDGB	
CC[C@H](Br)C(=O)NC[C@@H]1CCCO1	61487371	UMQRPDKJZPACFQ-YUMQZZPRSA-N	250.136	1.455	50	40	CDGB	
COc1ccc(CCC(=O)NNC(=O)C2CC2)cc1	15793809	VWHIQZPXALGFNT-UHFFFAOYSA-N	262.309	1.185	50	40	CDGB	
CCOc1ccccc1/C=C(\C#N)S(C)(=O)=O	7714007	PYBSVRZYQZNBFT-DHZHZOJOSA-N	251.307	1.994	50	40	CDGB	
O=C(O)C(C(=O)CCl)=C1Nc2ccccc2N1	5517598	XZVWZGZYCQCILO-UHFFFAOYSA-N	252.657	1.628	50	40	CDGB	
NNC(=O)c1[nH]c2ccccc2c1Br	8729878	KGKOTYYYBJBGOU-UHFFFAOYSA-N	254.087	1.534	50	40	CDGB	in-vitro
CN(CCC#N)c1ccc(/C=C(\C#N)C(N)=O)cc1	1743995	GMQNQZBUDRRIFR-FMIVXFBMSA-N	254.293	1.429	50	40	CDGB	
Cc1nn(C)c(C)c1/C=N/NC(=O)c1cc(O)cc(O)c1	13322084	SCIYNUBBIJPWTJ-VIZOYTHASA-N	288.307	1.212	50	40	CDGB	
COC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nn1	727745084	QLKMISLBCVTNGB-JXMROGBWSA-N	254.249	1.347	50	40	CDGB	
CCOc1cc(/C=C(\C#N)C(N)=O)cc(Cl)c1O	7154686	VUAVYKBCLSKMAW-FPYGCLRLSA-N	266.684	1.837	50	40	CDGB	
COc1cccc(/C=N\NC(=O)c2sc(N)nc2C)c1	31857561	OJMLOKQFTOSARB-CHHVJCJISA-N	290.348	1.806	50	40	CDGB	
C[C@H](Cl)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	3887590	AHLZQILQSHNWEJ-QMMMGPOBSA-N	290.772	1.503	50	40	CDGB	
COC(=O)/C(C(=C(C#N)C#N)C(F)(F)F)=C(/C)N	5048498	UAJIRAHOLQAKOV-ALCCZGGFSA-N	259.187	1.298	50	40	CDGB	
Cc1cc(C(=O)N/N=C2\C(=O)Nc3ccccc32)c(C)o1	5730314	HDCJAUILMSOVGY-UHFFFAOYSA-N	283.287	1.983	50	40	CDGB	
CO[C@@H]1O[C@H](CCl)[C@H](Cl)[C@H](OC)[C@H]1OC	5063251	YHIGKIZSRYUHDG-QMGXLNLGSA-N	259.129	1.234	50	40	CDGB	
N[C@@H](Cc1ccc(N(CCF)CCCl)cc1)C(=O)O	2039725	GOVSJKZCEOJJLF-LBPRGKRZSA-N	288.750	1.656	50	40	CDGB	
Cc1cc(N/C=C(\C#N)S(=O)(=O)c2ccccc2)[nH]n1	100916211	DGCSDBSLZRGFKT-FMIVXFBMSA-N	288.332	1.969	50	40	CDGB	
Cc1nn(C)cc1/C=C(\C#N)C(=O)NCCc1ccccc1	374076	BSTTUEKPGVMGQH-XNTDXEJSSA-N	294.358	1.994	50	40	CDGB	
CC1(C)C[C@]2(C)NC(=C(C#N)C#N)[C@]1(C#N)C(C#N)=C2N	104831946	VAVCSOCUULOBGV-GJZGRUSLSA-N	278.319	1.326	50	40	CDGB	
CCOc1cc([N+](=O)[O-])cc(C#N)c1OC(C)=O	59607003	XRHURHZNRXETFA-UHFFFAOYSA-N	250.210	1.790	50	40	CDGB	
N#C/C(=C\N1CCOCC1)C(=O)NC1CCCCC1	96343684	YKHTTWCGFYKAIU-VAWYXSNFSA-N	263.341	1.175	50	40	CDGB	
Cc1cc2c(c(=O)o1)[C@@H](c1ccncc1)C(C#N)=C(N)O2	48733	PPYZCTRZVYDRQC-LBPRGKRZSA-N	281.271	1.561	50	40	CDGB	
Cc1ccsc1/C=C(/C#N)c1nc(N)nc(N(C)C)n1	48520887	IRWLXYWWQCKCNT-TWGQIWQCSA-N	286.364	1.954	50	40	CDGB	
O=C(CNc1ccccc1)N/N=C/c1ccccc1C(=O)O	13352253	JUHWJSNKLSMDGW-VCHYOVAHSA-N	297.314	1.947	50	40	CDGB	
Nc1ccc(C(=O)N/N=C2/C(=O)Nc3ccccc32)cc1	6191210	PAFZBATXHPZDTF-UHFFFAOYSA-N	280.287	1.355	50	40	CDGB	
O=C(NNC(=O)c1cnc2ccccc2n1)c1ccccc1	8919234	DCFDXPHAZBVRAQ-UHFFFAOYSA-N	292.298	1.705	50	40	CDGB	
Cc1c(-n2cnnc2)cc(C(=O)Cl)cc1-n1cnnc1	70461769	GUCOIAGVLLDOBI-UHFFFAOYSA-N	288.698	1.535	50	40	CDGB	
O=C(NNC(=O)c1cccc(Cl)c1)c1ccncc1	569097	RSUJXFKIAHESOJ-UHFFFAOYSA-N	275.695	1.810	50	40	CDGB	
COc1ccc2nc(/C=N/NC(=O)[C@@H]3CCCN3)ccc2c1	5047346	BWFLPLZBJNNGHL-ZNBBLSJYSA-N	298.346	1.446	50	40	CDGB	
O=C(CCl)N1CCO[C@@H](c2ccc(F)cc2)C1	37654139	WYWAGVSOZFMDHC-LLVKDONJSA-N	257.692	1.964	50	40	CDGB	in-vitro
CCNC(=O)NNC(=O)c1cc2c(s1)CCC2	43465755	QLJVVIWNZUKBOQ-UHFFFAOYSA-N	253.327	1.201	50	40	CDGB	
CCC(O)(CC)C(=O)NN(C(=O)CCl)c1ccccc1	2303415	LKFXNDFTBNHUDA-UHFFFAOYSA-N	298.770	1.841	50	40	CDGB	
CN(C)/C=N/NC(=O)[C@H]1Cc2c(ccc3ccccc23)O1	6176747	QAJPPKBSMPMNAD-ZXMBATIKSA-N	283.331	1.764	50	40	CDGB	
CC(=O)N1CCC[C@@H](I)C1	79436833	JNSKHASSNNUWAF-SSDOTTSWSA-N	253.083	1.432	50	40	CDGB	
COC(=O)N/N=C(\C)c1ccc2c(c1)OCCO2	5163762	QBMNCOAOVBYIEH-MDWZMJQESA-N	250.254	1.538	50	40	CDGB	
N#CC1=C(N)N[C@@H]2O[C@@H](c3ccccc3)C[C@]12C#N	5684940	YIOHDUZZWNZGOT-BNOWGMLFSA-N	252.277	1.281	50	40	CDGB	
CCCS[C@]1(C)OC(N)=C(C#N)C1=C(C#N)C#N	100252633	FXQSMSOUZGQNOY-LBPRGKRZSA-N	260.322	1.914	50	40	CDGB	
NNC(=O)CCn1nc(C(F)(F)F)c(Cl)c1C1CC1	2549608	XRLMMTQZGCJEQE-UHFFFAOYSA-N	296.680	1.813	50	40	CDGB	
N#CC(C#N)=C/C=C1\C=CN(CC(N)=O)c2ccccc21	492623	PFDWYMRYKFNGNM-AWNIVKPZSA-N	276.299	1.863	50	40	CDGB	
C/C=N/NC(=O)CCCCCCCC(=O)N/N=C/C	5382398	NIXHGZIHPAXOCU-FWWDQBCFSA-N	268.361	1.961	50	40	CDGB	
CC(=O)N1CCN(c2ccc(NC(=O)CCl)cc2)CC1	6856902	QFNDZOKSVLTBDD-UHFFFAOYSA-N	295.770	1.532	50	40	CDGB	
CC(C)=NNC(=O)c1cnn2c1nnc1ccc(O)cc12	5829162	RGYVPVHDTHCRBO-UHFFFAOYSA-N	284.279	1.109	50	40	CDGB	
Cc1ccc([C@H]2Nc3ncnn3C(N)=C2C#N)cc1C	18199243	HXRHSMZNTCBTMT-GFCCVEGCSA-N	266.308	1.713	50	40	CDGB	
C[C@@]1(C(=O)NN)NC2(CCCCC2)Cc2ccccc21	36235158	ISDUMHMNLGUGDR-OAHLLOKOSA-N	273.380	1.740	50	40	CDGB	
Cc1cccc(/C=C(\C#N)C(=O)N2CCOCC2)c1	253450235	ZCEARLGRSVRLFO-GXDHUFHOSA-N	256.305	1.761	50	40	CDGB	
OB(O)c1ccc(Oc2ccc(F)cc2F)cc1	203622057	WODPHZKLPIJXRX-UHFFFAOYSA-N	250.009	1.437	50	40	CDGB	
C[C@@]1(O)[C@H]2[C@H]3C[C@H]4[C@H]5[C@@H]3[C@H]1[C@@](O)([C@H]5Br)[C@@H]24	252426994	QPWVLPJYSXVTHC-ICCHVMMFSA-N	271.154	1.004	50	40	CDGB	
O=C(O)[C@@H]1[C@@H]2[C@H](Br)[C@@H]3OC(=O)[C@@H]1[C@H]3C21CC1	100056826	VBPDRWSGPODPHD-RVVFJPCRSA-N	287.109	1.032	50	40	CDGB	
Cc1ccccc1C(=O)NC1CCN(C(=O)CCl)CC1	57214380	BZCAHZKZWYJLLE-UHFFFAOYSA-N	294.782	1.955	50	40	CDGB	in-vitro
CC[C@@H](C)[C@@H](N)C(=O)N/N=C/c1ccc2nccnc2c1	2366716	MPYJJMUZXOPRGH-SWWZKJRFSA-N	285.351	1.453	50	40	CDGB	
CCCCCCC(=O)NN/C(C)=C1\C(=O)C=C(C)OC1=O	4156012	HXKLEPNAYIVIDW-SDNWHVSQSA-N	294.351	1.881	50	40	CDGB	
CN(C)C(=O)/C(C#N)=C\c1cc(Cl)cc([N+](=O)[O-])c1O	408849860	ZVRWIWSBHVHRKJ-BAQGIRSFSA-N	295.682	1.949	50	40	CDGB	
O=C(CCl)NC1=NN(c2ccccc2)C(=O)C1	20427842	BAYJRGIPYZIEJD-UHFFFAOYSA-N	251.673	1.092	50	40	CDGB	
CC(C)(C)OC(=O)NCCn1cc(CCl)nn1	575415168	QSCYDXBAROJHOG-UHFFFAOYSA-N	260.725	1.542	50	40	CDGB	
C[C@@H](Br)C(=O)C(=O)[C@@H](C)Br	2560364	QISBUOBKMZFWRW-QWWZWVQMSA-N	271.936	1.691	50	40	CDGB	
COC(=O)N/N=C/c1ccc(N(C)C)c([N+](=O)[O-])c1	7948197	MQQVUBSOWVLABG-KPKJPENVSA-N	266.257	1.351	50	40	CDGB	
C[C@H](OCc1ccccc1)C(=O)NNc1ncccn1	48151333	XYUDELKKJOLUJH-NSHDSACASA-N	272.308	1.525	50	40	CDGB	
C/C(=N\NC(=O)c1cc(O)cc(O)c1)c1cccc(N)c1	13322539	LKIKLFAIBRERNS-RQZCQDPDSA-N	285.303	1.834	50	40	CDGB	
Cc1cc(C)nc(NNC(=O)c2sc(C)nc2C)n1	69419159	IYYLCTRXPLTDAM-UHFFFAOYSA-N	277.353	1.924	50	40	CDGB	
COc1cccc(C=C(C#N)C#N)c1O[C@@H](C)C(=O)O	409232939	TUWZVFFQKMBEML-VIFPVBQESA-N	272.260	1.978	50	40	CDGB	
CC(C)C(=O)NNS(=O)(=O)/C=C/c1ccccc1	9254096	VORKLMRVUQGVSN-CMDGGOBGSA-N	268.338	1.264	50	40	CDGB	
NNC(=O)c1cnc(-c2cccc(Br)c2)nc1	78404330	QYESOUVVEMENGK-UHFFFAOYSA-N	293.124	1.510	50	40	CDGB	
O=NN(CCCl)C(=O)NC1CSCSC1	5083185	LONJSZKHAGAXPS-UHFFFAOYSA-N	269.779	1.724	50	40	CDGB	
CS(=O)(=O)C1(c2nc(CCl)cs2)CC1	96531945	HBIIZCYVGGQEEJ-UHFFFAOYSA-N	251.760	1.916	50	40	CDGB	
Cc1ccc(CN[C@@H]2CS(=O)(=O)C[C@H]2Cl)cc1	575420678	JAIMWYYZXPDSMI-VXGBXAGGSA-N	273.785	1.489	50	40	CDGB	
COc1cc(O)c(C(=O)CBr)c(OC)c1	2563860	PVQORRKQECTEGW-UHFFFAOYSA-N	275.098	1.987	50	40	CDGB	
O=C(CCl)N[C@@H]1CCCC[C@H]1NC(=O)CCl	5975894	NXWRKAARNQHEEG-HTQZYQBOSA-N	267.156	1.008	50	40	CDGB	
CC(=O)Nc1ccc(/C=N/NC(=O)c2ccccc2N)cc1	5480998	BNZYPHJKPRRFKA-VCHYOVAHSA-N	296.330	1.991	50	40	CDGB	
CC(C)CC(=O)NNC(=O)c1cc2ccccc2oc1=O	10160483	BPWZVGVHPRVIRW-UHFFFAOYSA-N	288.303	1.600	50	40	CDGB	
CC(C)CCC1(CCSC#N)C(=O)NC(=O)NC1=O	1752106	OZLYCFJAAVPWEI-UHFFFAOYSA-N	283.353	1.379	50	40	CDGB	
CCOC(=O)C(C)(C(=O)OCC)C(Cl)Cl	2022036	AWYWECZFFQDKMM-UHFFFAOYSA-N	257.113	1.923	50	40	CDGB	
O=C(N/N=C/c1ccc(O)cc1)C(=O)NC1CCCCC1	58884530	HXTUNOFPAKLHKM-MHWRWJLKSA-N	289.335	1.291	50	40	CDGB	
CC(C)(C)CC(=O)NNC(=O)c1cccc(O)c1	13081376	PFOPVYUEEJTWCD-UHFFFAOYSA-N	250.298	1.589	50	40	CDGB	
C=CCNC(=S)NNC(=O)c1ccc(N(C)C)cc1	6396192	KWVPRWXISBTGEX-UHFFFAOYSA-N	278.381	1.048	50	40	CDGB	
CCS(=O)(=O)[C@H](Cl)C(=O)c1ccc(OC)cc1	96517821	HXERGSIUEOYNFT-NSHDSACASA-N	276.741	1.878	50	40	CDGB	
O=C(N/N=C/c1ccco1)C(=O)Nc1ccccc1F	3178103	MLUDFYBVUKMXTB-OVCLIPMQSA-N	275.239	1.508	50	40	CDGB	
COc1ccccc1C(=O)N/N=C/c1ccc([N+](=O)[O-])o1	5515011	DRKPJOPBSFOING-RIYZIHGNSA-N	289.247	1.960	50	40	CDGB	
CC(/C=N/NC(=O)c1nonc1N)=C\c1ccccc1	4789114	VRIMNDCXZFNNGR-KZVYIGENSA-N	271.280	1.471	50	40	CDGB	
COc1ccc(/C=N\NC(=O)c2sc(N)nc2C)cc1	31776224	TVVRVHOZMDRTKO-CHHVJCJISA-N	290.348	1.806	50	40	CDGB	
O=C(Cc1ccccc1)N/N=C/c1ccc(O)c(O)c1	248982	KBLQFMHSTQXOIN-MHWRWJLKSA-N	270.288	1.791	50	40	CDGB	
CCOC(=O)N1CC[C@]2(OC)OC(C#N)=CC[C@@H]12	4267961	GRSPDNHDDNFAMO-PWSUYJOCSA-N	252.270	1.388	50	40	CDGB	
O=C(O)CCCC(=O)NNC(=O)c1ccc(Cl)cc1	2775499	KAFRAPGPZFAZBC-UHFFFAOYSA-N	284.699	1.356	50	40	CDGB	
O=C(NNC(=O)[C@H]1C[C@H]2CC[C@H]1C2)c1ccccc1O	108985292	PKMKIKHFJWOXQU-NHCYSSNCSA-N	274.320	1.589	50	40	CDGB	
CCOC(=O)/C(C#N)=C/Nc1nc2ccccc2[nH]1	7055615	RQYPTLLXYPSLBN-CMDGGOBGSA-N	256.265	1.945	50	40	CDGB	
CC1(C)[C@]2(C(=O)NN)CC[C@@]1(C)[C@@H]2Br	225602913	GLDSHPDDCUQVRD-JMOVZRAMSA-N	261.163	1.566	50	40	CDGB	
Cc1ccc(NC(=O)C(=O)N/N=C/c2cccnc2)cc1	8025588	GXAYMKVYNUMLNA-LICLKQGHSA-N	282.303	1.479	50	40	CDGB	
O=C(NNC(=O)c1ccccc1F)c1ccccc1O	11639277	PBBQOBFXJMRWNZ-UHFFFAOYSA-N	274.251	1.606	50	40	CDGB	
NC(=S)NNC(=O)C(c1ccccc1)c1ccccc1	3156645	HXLWJZIWRGKFGL-UHFFFAOYSA-N	285.372	1.683	50	40	CDGB	
CCN(CC)C1=C(Cl)C(=O)[C@H](Cl)C12OCCO2	269471	ZZZJPDVPCCUZNM-VIFPVBQESA-N	280.151	1.712	50	40	CDGB	
COc1ccc(/C=C(\C#N)C(=O)/N=C/N(C)C)cc1	13118228	RXTPZDVBGRGKEF-XUAXLMRQSA-N	257.293	1.719	50	40	CDGB	
CCc1c(C(=O)NNC(=S)NC)csc1C	6450372	SVFDRJPMWSWGOB-UHFFFAOYSA-N	257.384	1.358	50	40	CDGB	
O=C(COc1ccc(Cl)cc1)NNC(=O)[C@@H]1CCCO1	5769848	VNMJZJLQMRZABQ-NSHDSACASA-N	298.726	1.045	50	40	CDGB	
CC(C)NC(=O)CC(=O)NN=C1CCCCCC1	6995489	HDJSGZZXFRQOKB-UHFFFAOYSA-N	253.346	1.728	50	40	CDGB	
CC(C)(C)OC(=O)NC[C@H]1CCCN(C(=O)CCl)C1	70637815	KTYWOEZSVPWIPT-SNVBAGLBSA-N	290.791	1.989	50	40	CDGB	
COc1ccc(Cn2c(C(=O)NN)c[nH]c2=S)cc1	225319625	HJCFPILJYNCWGL-UHFFFAOYSA-N	278.337	1.206	50	40	CDGB	
Cc1cccc(/C=N/NC(=O)Cn2nc(C)cc2C)n1	527977	WLXGLRSPESJCTI-OVCLIPMQSA-N	271.324	1.354	50	40	CDGB	
N#C/C(=C/c1cc2c(cc1Cl)OCO2)C(N)=O	4150989	ZUXYRWRICPAUAS-XFSBKJJWSA-N	250.641	1.461	50	40	CDGB	
C[C@H]1CN(c2snnc2C=C(C#N)C#N)C[C@@H](C)O1	16949459	OBTCHCWWZBCPKX-DTORHVGOSA-N	275.337	1.582	50	40	CDGB	
O=C(NNC(=O)c1cccs1)c1cccc([N+](=O)[O-])c1	3037769	GNXJVNIUIGQIRL-UHFFFAOYSA-N	291.288	1.731	50	40	CDGB	
CC(C)(C)OC(=O)C[C@H](Br)C(=O)O	21999522	DRYUSTNSODJZDB-YFKPBYRVSA-N	253.092	1.566	50	40	CDGB	
O=NN(CCCl)C(=O)N[C@H]1CCC[C@@H](C(=O)O)C1	5022784	JGNCPDIXBOCXTN-SFYZADRCSA-N	277.708	1.562	50	40	CDGB	
NNC(=O)[C@H]1CCN1C(c1ccccc1)c1ccccc1	2033638	HRIJONGMKKNCCD-OAHLLOKOSA-N	281.359	1.840	50	40	CDGB	
C[C@]1(O)[C@@H]2[C@@H]3[C@H]4C[C@@H]2[C@H]2[C@@H]4[C@H](Br)[C@@]3(O)[C@H]21	101045470	QPWVLPJYSXVTHC-XLEDWLSMSA-N	271.154	1.004	50	40	CDGB	
C[C@H]1C[C@H]1C(=O)NNC(=O)Cc1ccc(F)cc1	21969023	LJIZTOLZASEEPX-GZMMTYOYSA-N	250.273	1.172	50	40	CDGB	
CCN(CC)c1nc2[nH]c(CCl)cc(=O)n2n1	110755428	VCJMBFCNNJEQBJ-UHFFFAOYSA-N	255.709	1.003	50	40	CDGB	
N#CCC(=O)N/N=C/c1ccc(O)c(Br)c1	58951706	YTOOOCKNBYWKHK-AWNIVKPZSA-N	282.097	1.518	50	40	CDGB	
Cc1nc2ccc(C(=O)NNC(=O)C3CC3)cc2nc1C	57809654	FIMSVCVNSMMWEE-UHFFFAOYSA-N	284.319	1.418	50	40	CDGB	
CC(C)(C)n1nc(C(=O)NNC(=O)C2CC2)cc1C1CC1	48185149	UHEFQLIHSHLJOX-UHFFFAOYSA-N	290.367	1.687	50	40	CDGB	
O=C(NNc1ncccn1)c1cccc(N2CCCC2=O)c1	44716338	BIWWXSWRYPBLPW-UHFFFAOYSA-N	297.318	1.360	50	40	CDGB	
O=C(C[C@@H]1C=CCC1)NNC(=O)c1ccccc1O	12751012	URTXFKVMLNDULY-SNVBAGLBSA-N	260.293	1.510	50	40	CDGB	
COC(=O)N/N=C(\C)c1ccc(C)c([N+](=O)[O-])c1	5163765	MEGLZOBTLLWMPI-XYOKQWHBSA-N	251.242	1.983	50	40	CDGB	
COc1c(F)cc(NC(=O)NNC(=O)C2CC2)cc1F	96013194	IHALAHDAVOOGSN-UHFFFAOYSA-N	285.250	1.536	50	40	CDGB	
O=C(N/N=C\c1ccc(O)cc1)[C@H]1COc2ccccc2O1	31875857	JKRDHPRXIMMUFU-GESOSKEOSA-N	298.298	1.682	50	40	CDGB	
O=C(CCl)N1CCN(Cc2cccc(F)c2)CC1	32117984	HGEIEEFGGMUGOQ-UHFFFAOYSA-N	270.735	1.709	50	40	CDGB	
CC1=NN(c2ccccc2)C(=O)[C@H]1/C=N\NC(=O)CC#N	16607463	RICIXTONOCOOSF-PFSWGADMSA-N	283.291	1.041	50	40	CDGB	
Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)NN)cc1	4575995	OPZCNKSBLSETGR-UKTHLTGXSA-N	285.303	1.349	50	40	CDGB	
CC[C@H](C)NC(=O)C/C(C)=N/NC(=O)c1ccco1	4603918	BQRKVEKZDUIFIB-JLBUCRLOSA-N	265.313	1.690	50	40	CDGB	
CCS(=O)(=O)[C@@H](Cl)[C@@H](O)c1cccc(N)c1	96518943	NBUBNQMSNWUQBI-VHSXEESVSA-N	263.746	1.302	50	40	CDGB	
N#C/C(=C\c1cc(Br)ccc1O)C(N)=O	3119087	NOYBNDHQAHIVBC-XVNBXDOJSA-N	267.082	1.547	50	40	CDGB	
O=C(N/N=C/c1cccc(O)c1)C(=O)NC1CCCCC1	5749964	ZZEGTRYQUTVHSN-MHWRWJLKSA-N	289.335	1.291	50	40	CDGB	
NC(=O)N/N=C/c1ccc(Br)c([N+](=O)[O-])c1	19226162	PDWYERTYLCSYKM-NYYWCZLTSA-N	287.073	1.360	50	40	CDGB	
CC(=O)N(N=O)c1ccc(N(N=O)C(C)=O)cc1	4962190	QXDUVTBORLYBPL-UHFFFAOYSA-N	250.214	1.755	50	40	CDGB	
COc1cc(C)ccc1C(=O)NNC(=S)NC(C)(C)C	408586806	RFWKMVTZNYAHQX-UHFFFAOYSA-N	295.408	1.911	50	40	CDGB	
C[C@H](Cl)C(=O)NC[C@H]1COc2ccccc2O1	40430283	NGAXHIJVMSUPIB-IUCAKERBSA-N	255.701	1.570	50	40	CDGB	
Cc1ccc(C=O)n1Cc1ccc(C(=O)NN)cc1	226032595	DDQDYYVAXNPYEM-UHFFFAOYSA-N	257.293	1.261	50	40	CDGB	
COc1cc([C@H]2NC(=O)OC2=O)cc(OC)c1OC	1772714685	IMHBUFYOTXLOJK-SECBINFHSA-N	267.237	1.020	50	40	CDGB	
COC(=O)c1ccccc1C[C@H](Cl)C(=O)OC	5034172	AYVOZVCVMPXWMF-JTQLQIEISA-N	256.685	1.796	50	40	CDGB	
O=C(Cc1cc(O)n[nH]1)N/N=C/c1ccc(Cl)cc1	5350004	BDVIWZPJIKWZJU-VGOFMYFVSA-N	278.699	1.462	50	40	CDGB	
C/C=C/C1=C(Cl)C(=O)[C@H](Cl)[C@]1(O)C(=O)OC	1723091	VFXXEEUGYINLKM-PVXSWLFQSA-N	265.092	1.150	50	40	CDGB	
N#C/C(C(=O)NCc1ccccc1)=C(\N)N1CCCC1	104313101	KRONJQRMILXFLK-YPKPFQOOSA-N	270.336	1.092	50	40	CDGB	
O=C(NC[C@H]1CCCO1)C(=O)NN=C1CCCCCCC1	59434348	QSMQWPLGTIGZMC-CYBMUJFWSA-N	295.383	1.498	50	40	CDGB	
CN(C)c1ccc(C(=O)N/N=C/c2ccc(O)cc2O)cc1	2790506	YTRAZDYFZPGGQK-LICLKQGHSA-N	299.330	1.928	50	40	CDGB	
C/C(N)=C(\C#N)C(=O)COC(=O)Cc1ccsc1	104558611	BRPVKKFVFQFMMM-NTMALXAHSA-N	264.306	1.159	50	40	CDGB	
O=C(CCl)N1CCN(CCOc2ccccc2)CC1	20268509	NKIABMBWYNGGJO-UHFFFAOYSA-N	282.771	1.448	50	40	CDGB	
O=C(NCc1ccncc1)C(=O)NN=C1CCCCCC1	59459511	MSVAKCIUSHINBO-UHFFFAOYSA-N	288.351	1.524	50	40	CDGB	
CC1(C)C[C@@H](CSS(C)(=O)=O)C(C)(C)N1O	22065624	WRGRMWJGHAOGQV-QMMMGPOBSA-N	267.416	1.948	50	40	CDGB	in-vitro
O=C(N/N=C/c1cccc([N+](=O)[O-])c1O)c1ccccn1	2339701	GMBTYCNYQJJRIT-OVCLIPMQSA-N	286.247	1.459	50	40	CDGB	
CNC(=S)NNC(=O)c1ccc(C(C)(C)C)cc1	13658450	HDRUOQCRCWLVEL-UHFFFAOYSA-N	265.382	1.723	50	40	CDGB	
CSc1nc2n(n1)[C@@H](c1ccccc1)C(C#N)=C(N)N2	17027636	RYUAJHRJOUTDSL-JTQLQIEISA-N	284.348	1.709	50	40	CDGB	
CC(C)CNC(=O)[C@@H]1CCCN1C(=O)CBr	72207514	HOULEYHXGQWEHJ-VIFPVBQESA-N	291.189	1.145	50	40	CDGB	
O=C(Cl)c1cccc(N2CCCCS2(=O)=O)c1	96345843	WFLKARVXTSEQCB-UHFFFAOYSA-N	273.741	1.996	50	40	CDGB	
O=C(Cl)O[C@H]1CO[C@H]2[C@H](OC(=O)Cl)CO[C@H]12	100126840	WXQRCZYCGISTAS-GUCUJZIJSA-N	271.052	1.272	50	40	CDGB	
Cc1ccsc1/C=N/NC(=O)C(=O)NCC(C)C	4117873	IQXHGAGSTZOSBF-VGOFMYFVSA-N	267.354	1.279	50	40	CDGB	
CCC(=O)N/N=C(\C)CC(=O)Nc1cccc(C#N)c1	5241345	WUVAITBCLCUNOY-LICLKQGHSA-N	272.308	1.789	50	40	CDGB	
Cc1ccc(C(=O)NNC(=O)c2ccncc2)c(C)c1	145485	BVXJREMLWXTGAJ-UHFFFAOYSA-N	269.304	1.773	50	40	CDGB	
CC[C@@H](C)NC(=O)C(=O)N/N=C/c1ccccc1Cl	7783892	FDWKGMBZYCPGHB-KOLYXTFFSA-N	281.743	1.705	50	40	CDGB	
CC(=O)NC1=NN(c2ccccc2)C(=O)[C@@H]1Cl	100988286	XFKFXDVXTANMCK-SECBINFHSA-N	251.673	1.090	50	40	CDGB	
C[C@@H](Cl)C(=O)NCCC(=O)Nc1ccc(N(C)C)cc1	8733441	GHMOWNFNWRFNKR-SNVBAGLBSA-N	297.786	1.825	50	40	CDGB	
O=C(N/N=C/c1cccs1)c1n[nH]c(=O)c2ccccc12	3308841	XTUWTKWEAXCZIV-OVCLIPMQSA-N	298.327	1.749	50	40	CDGB	
COc1ccc(C(=O)/C=C(/C)NNC(=O)C2CC2)cc1	408957485	USFHAOPLAUPKFM-KTKRTIGZSA-N	274.320	1.813	50	40	CDGB	
CCC(=O)NNC(=O)CCC(=O)Nc1ccccc1Cl	5500965	NHURFPUQOLPMEA-UHFFFAOYSA-N	297.742	1.616	50	40	CDGB	
CCOC(=O)C1=C(C)NC(O)=C(C#N)[C@H]1c1ccncc1	36476302	MKJWIRZKPSQEPD-CYBMUJFWSA-N	285.303	1.899	50	40	CDGB	
NNC(=O)COc1ccc(Br)c2cccnc12	225390018	WWDMDUFYINMRII-UHFFFAOYSA-N	296.124	1.366	50	40	CDGB	
O=C(N/N=C/[C@@H]1C[C@H]2CC[C@@H]1C2)c1cc(O)c(O)c(O)c1	5670217	KBNYJMWSFDNCDJ-LUGGZQOSSA-N	290.319	1.955	50	40	CDGB	
CCOC(=O)[C@@H](Br)C[n+]1ccccc1	268334	KBWPRRFMPYTBJU-VIFPVBQESA-N	259.123	1.301	50	40	CDGB	
COc1ccc(OC)c(/C=N/NC(=O)c2cccnc2)c1	342412	PMJZQOAUGMYWDG-LICLKQGHSA-N	285.303	1.863	50	40	CDGB	
O=C(NNC(=O)c1cc2c(s1)CCC2)c1ccncc1	17445412	KRXKUGKPGOINSG-UHFFFAOYSA-N	287.344	1.707	50	40	CDGB	
NNC(=O)[C@@H]1CCCN(c2nc3ccccc3s2)C1	14628712	WVZNOGLPYDZNEV-SECBINFHSA-N	276.365	1.503	50	40	CDGB	
Nc1ccccc1C(=O)N/N=C\c1ccc([N+](=O)[O-])o1	408718847	NYUWVPJZEXOELY-AUWJEWJLSA-N	274.236	1.534	50	40	CDGB	
CCCOc1ccc(/C=N\NC(N)=O)cc1OCC	38367288	JJBLUGNNBVIYBM-DHDCSXOGSA-N	265.313	1.876	50	40	CDGB	
CCOc1ccc(/C=C(\C#N)C(N)=O)cc1OCC	5475827	WTYKOOJIAQWQTP-YRNVUSSQSA-N	260.293	1.876	50	40	CDGB	
COC(=O)N/N=C(/C)CC(=O)Nc1cccc([N+](=O)[O-])c1	5566046	KWLJAKXLJTUOSL-ZSOIEALJSA-N	294.267	1.655	50	40	CDGB	
CC1(C)[C@H]2CC[C@]1(CI)C(=O)C2=O	2703512	FPDLOOFOFQYKIT-WKEGUHRASA-N	292.116	1.996	50	40	CDGB	
O=C(O)[C@H]1CCC(=O)N1C(=O)[C@@H](Cl)c1ccccc1	1624943	RRHWHPBDIDCMAI-KOLCDFICSA-N	281.695	1.569	50	40	CDGB	
Cc1occc1C(=O)NNC(=O)c1ccccc1C(=O)O	358406	DAPQOFOONJAORS-UHFFFAOYSA-N	288.259	1.361	50	40	CDGB	
COc1ccccc1NC(=O)CCNC(=O)[C@@H](C)Cl	8733050	NWYJPIAECPIWGI-SECBINFHSA-N	284.743	1.767	50	40	CDGB	
CC1=C[C@H]2[C@@H]3C(=O)OC(=O)[C@@H]3[C@@H]1[C@H](Cc1ccccc1)N2C	104107189	QHUXJEMUHSAQQB-UVPYHEFZSA-N	297.354	1.804	50	40	CDGB	
CN1C(=C(C#N)C(=O)CCC(=O)O)N(C)c2ccccc21	12505559	XWUUPELPPUWKPW-UHFFFAOYSA-N	285.303	1.742	50	40	CDGB	
CCOc1ccc(C(=O)NNC(=O)c2cccc(C)n2)cc1	12808708	PQMBFLXKATXIJI-UHFFFAOYSA-N	299.330	1.864	50	40	CDGB	
O=C=Nc1ccc(S(=O)(=O)C(F)(F)F)cc1	91252802	NCQGDHKDNABQIX-UHFFFAOYSA-N	251.185	1.947	50	40	CDGB	
COCCOC[C@H](Br)C(F)(F)F	82863634	GLJBDUHMGGDPSQ-YFKPBYRVSA-N	251.042	1.975	50	40	CDGB	
Cc1cccc(/C=N/NC(=O)Cn2nnc3ccccc32)n1	124375	AKXNUSZKGKDWLR-CXUHLZMHSA-N	294.318	1.285	50	40	CDGB	
CC1=C(C#N)C(=O)NC(=O)/C1=C\c1ccc(N(C)C)cc1	18085250	BKYXKLIFBOXMGW-JYRVWZFOSA-N	281.315	1.632	50	40	CDGB	
C/C(CC(=O)NCc1ccc(F)cc1)=N\NC(=O)CC#N	18173438	XKNAAZIXLFQNAJ-VCHYOVAHSA-N	290.298	1.238	50	40	CDGB	
CC(/C=N/NC(=O)Cc1cc(O)n[nH]1)=C\c1ccccc1	13471464	QKUNHPLRVLQSFK-PADWXVCOSA-N	284.319	1.863	50	40	CDGB	
Cc1nn(-c2ccccc2)c(C)c1CCC(=O)NN	2537697	BMXHVGXRPPQRSF-UHFFFAOYSA-N	258.325	1.412	50	40	CDGB	
O=C(Cc1ccc2c(c1)CCC2)NNC(=O)[C@H]1CCCO1	32258476	YIVLLDZGOJIZLN-CQSZACIVSA-N	288.347	1.044	50	40	CDGB	
Cc1cccc(OCC(=O)NNC(=O)c2ccco2)c1C	2763237	CHWFDFAEOJPYJA-UHFFFAOYSA-N	288.303	1.736	50	40	CDGB	
COC(=O)[C@@H](Br)Cc1ccccc1C(=O)O	2785147	GIFPCPYQEADKBY-VIFPVBQESA-N	287.109	1.864	50	40	CDGB	
COc1cccc(/C=N/NC(=O)CN2CCCCC2)c1	58915843	DBYUHYLHSIMLKS-LFIBNONCSA-N	275.352	1.631	50	40	CDGB	
O=C1[C@@H]2CC=C(Cl)C[C@H]2C(=O)N1CCBr	100587442	KWKJFLNDIIFHKD-HTQZYQBOSA-N	292.560	1.899	50	40	CDGB	
N#CC1(N2CCN(C(=O)CCl)CC2)CCCCC1	12505173	UDBIVPDFKGBOCR-UHFFFAOYSA-N	269.776	1.596	50	40	CDGB	
O=c1cc(CCl)nc2sc([C@@H]3CCCO3)nn12	49538537	YNEVLOMLEBVBPC-ZETCQYMHSA-N	271.729	1.741	50	40	CDGB	
C/C(=N\NC(=O)Cc1cn2ccsc2n1)c1ccccn1	5070582	PHMAMVYPPQYDDJ-LICLKQGHSA-N	299.359	1.874	50	40	CDGB	
CCCC(=O)NNC(=O)c1c(O)nc2ccccc2c1O	8995665	JIGIOZKHSPQYQN-UHFFFAOYSA-N	289.291	1.207	50	40	CDGB	
C[C@@](Cc1ccc([N+](=O)[O-])cc1)(SC#N)C(N)=O	72427575	OLCIYOQDZOOJOT-NSHDSACASA-N	265.294	1.596	50	40	CDGB	
Cn1nc(-c2cnccn2)cc1NC(=O)CCl	96525897	GVOJWSRMHIUNET-UHFFFAOYSA-N	251.677	1.054	50	40	CDGB	
CC1=NN(c2ccc(C(=O)NNc3ncccn3)cc2)CC1	52409809	AKMUYZCZUMWHNX-UHFFFAOYSA-N	296.334	1.820	50	40	CDGB	
O=C(CSCc1ccccc1)NNC(=O)c1ccco1	4550938	VBZNHSGTBPHEQK-UHFFFAOYSA-N	290.344	1.974	50	40	CDGB	
Cn1c(C(=O)NNC(=O)c2ccncc2)cc2ccccc21	4675887	CEPISKQOZCHNJK-UHFFFAOYSA-N	294.314	1.648	50	40	CDGB	
CC(C)CC(=O)[C@H](C[C@H](Cl)[N+](C)(C)C)C(=O)O	71404763	FDWKEUUDYNLJTN-GXSJLCMTSA-O	264.773	1.964	50	40	CDGB	
CC(C)(C)[Si](C)(C)n1ccc2cc(B(O)O)cnc21	198020332	QSBANYUWWOUJSY-UHFFFAOYSA-N	276.221	1.569	50	40	CDGB	
CCc1noc(C)c1C(=O)NNC(=O)c1ccc(F)cc1	13006170	IAGPKLHWXCOLSG-UHFFFAOYSA-N	291.282	1.759	50	40	CDGB	
N#CC(C#N)=Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	13534577	GYHPNCXVNLRNPR-UHFFFAOYSA-N	279.255	1.730	50	40	CDGB	
Cc1cccc(/C=N/NC(=O)c2cccnc2)c1O	365552	OPMGAPMOSFFTEL-CXUHLZMHSA-N	255.277	1.860	50	40	CDGB	
O=C(Cc1cccc([N+](=O)[O-])c1)N/N=C/c1ccncc1	89780805	CGWOONIIFHKGEI-MHWRWJLKSA-N	284.275	1.683	50	40	CDGB	
Cc1ccccc1C(=O)NNC(=O)c1ccc2[nH]cnc2c1	12544616	UAPRAYYSURLWTQ-UHFFFAOYSA-N	294.314	1.946	50	40	CDGB	
Cc1ccc(C(=O)NNc2nc(C)cc(C)n2)cn1	12847112	JLWHYEZLLCMSSI-UHFFFAOYSA-N	257.297	1.554	50	40	CDGB	
NNC(=O)/C(=C/c1ccc(F)cc1)NC(=O)c1ccccc1	4671307	WXPNYAGNWDRHTC-UVTDQMKNSA-N	299.305	1.587	50	40	CDGB	
CC(C)=NNC(=O)c1ccc(N(C)S(C)(=O)=O)cc1	409143666	MXVXJJDHLWMOQY-UHFFFAOYSA-N	283.353	1.208	50	40	CDGB	
OB(O)c1cccc(Br)c1C(F)F	1848351042	ZHNXGSACQBPYND-UHFFFAOYSA-N	250.835	1.067	50	40	CDGB	
CCSS[C@]1(C)C(=O)N2CCC[C@@H]2C(=O)N1C	1563011	AMAKPKHKNAQRQL-LDYMZIIASA-N	274.411	1.567	50	40	CDGB	
Cc1cc2c(c(=O)o1)[C@H](c1ccc(O)cc1)C(C#N)=C(N)O2	493959	ILZIZBQABSRKGZ-CYBMUJFWSA-N	296.282	1.872	50	40	CDGB	
C[C@H]1C[C@H]1C(=O)NNC(=O)c1ccccc1-n1cccc1	17363366	VKLCJDSKGBSEOL-WCQYABFASA-N	283.331	1.894	50	40	CDGB	
Cc1ccc(C(=O)N/N=C\c2ccc([N+](=O)[O-])o2)cn1	4551766	KOGGCDDTQPBCTI-AUWJEWJLSA-N	274.236	1.655	50	40	CDGB	
O=C(N/N=C\c1ccccc1O)[C@@H](O)c1ccccc1	73113890	WHKXROBPWNTYIX-FBKCMUNRSA-N	270.288	1.576	50	40	CDGB	
O=C(N/N=C\c1ccc(O)cc1O)c1ccc(O)cc1	96686824	AXKPKYGJWCOLJW-NVNXTCNLSA-N	272.260	1.567	50	40	CDGB	
NNC(=O)c1cc(Br)ncc1Br	725343414	YEKPPNROTZGOSA-UHFFFAOYSA-N	294.934	1.210	50	40	CDGB	
O=C(CNc1ccccc1)N/N=C/c1ccc(O)c(O)c1	220123	CWRUTGQUQZFVCX-RQZCQDPDSA-N	285.303	1.660	50	40	CDGB	
O=C(CCl)NCCCn1cnc2ccccc21	40420770	IKTBOGXAYCEDQX-UHFFFAOYSA-N	251.717	1.781	50	40	CDGB	
N[P@@](=O)(OCCCO)N(CCCl)CCCl	2033583	BZGFIGVSVQRQBJ-OAHLLOKOSA-N	279.104	1.232	50	40	CDGB	metabolite,world
C=CCNC(=O)CC(=O)N/N=C\c1ccc(SC)cc1	59444502	REENVMNIOHJTEP-YBEGLDIGSA-N	291.376	1.551	50	40	CDGB	
COc1ccc2cnn(CCCl)c(=O)c2c1OC	11919658	SZWDPNSPONIKBD-UHFFFAOYSA-N	268.700	1.653	50	40	CDGB	
C/C(N)=C(\C#N)C(=O)COC(=O)c1ccc(F)cc1	104741527	LKHZWDMIGLSKDB-FLIBITNWSA-N	262.240	1.308	50	40	CDGB	
COc1cc(/C=C(/C#N)C(=O)N(C)C)cc(OC)c1OC	59333870	RUMCRJDPKBXDOV-WDZFZDKYSA-N	290.319	1.708	50	40	CDGB	
COc1ccc2sc(C(=O)NN)cc2c1OC	62709790	MYGSEZWIRDQOJW-UHFFFAOYSA-N	252.295	1.522	50	40	CDGB	
Cc1cccc(OCC(=O)NNC(=O)c2ccsc2)c1	12982381	VELQWUBBMGGWOB-UHFFFAOYSA-N	290.344	1.897	50	40	CDGB	
COc1ccc(NCC(=O)NNC(=O)CC(C)C)cc1	7814194	KXWFUOIQWUCFFR-UHFFFAOYSA-N	279.340	1.301	50	40	CDGB	
CC[C@@H](Br)C(=O)Nc1nnc(C)s1	4736557	PYFBRIXZARWTAJ-RXMQYKEDSA-N	264.148	1.959	50	40	CDGB	
CC(=O)N(C[C@@H]1CCN(C(=O)CCl)C1)C(C)C	79417064	WTEPQNBRFYZBLK-LLVKDONJSA-N	260.765	1.331	50	40	CDGB	
CS(=O)(=O)[C@H](Br)C(=O)c1ccc(F)cc1	96517843	OFEWTWVBTTUTDN-VIFPVBQESA-N	295.129	1.774	50	40	CDGB	
C=CCNC(=O)CC(=O)N/N=C/c1ccccc1Cl	3062051	HKARXCCRCWDJKC-CXUHLZMHSA-N	279.727	1.482	50	40	CDGB	
O=C1c2cc3c(cc2C[C@H]1Br)OCCO3	491388	TZHLPRNWROIVHJ-MRVPVSSYSA-N	269.094	1.960	50	40	CDGB	biogenic
CCCCCS(=O)(=O)CCSS(=O)(=O)O	1801716	PDVLSFPLNVXCIP-UHFFFAOYSA-N	276.401	1.127	50	40	CDGB	
CNC(=S)NNC(=O)c1ccc(Cl)c(Cl)c1	6490451	HVMSZKRDWMFYTB-UHFFFAOYSA-N	278.164	1.732	50	40	CDGB	
OB(O)c1cc(OC(F)(F)F)ccc1-c1ccccc1	504269318	XRKDSIXCVSRKLV-UHFFFAOYSA-N	282.026	1.932	50	40	CDGB	
COc1ccc([N+](=O)[O-])cc1N1C[C@@H](C(=O)Cl)CC1=O	45953041	KYRYMQQNCXEABR-ZETCQYMHSA-N	298.682	1.722	50	40	CDGB	
CC(=O)[C@@H](Br)N1C(=O)c2ccccc2C1=O	41195253	VMFXXGTYCVXYCA-VIFPVBQESA-N	282.093	1.593	50	40	CDGB	
Cc1cccc(/C=N/NC(=O)c2ccccc2O)n1	253938	LHARPZRQBGXVBV-OQLLNIDSSA-N	255.277	1.860	50	40	CDGB	
Cn1cccc1[C@H]1C(C#N)=C(N)OC2=C1C(=O)CCC2	48863	KYMHREUGJANVIW-CYBMUJFWSA-N	269.304	1.840	50	40	CDGB	
O=C(NNC(=O)c1ccccn1)NC1CCCCC1	5705239	JPGGXKRKKCFFMK-UHFFFAOYSA-N	262.313	1.358	50	40	CDGB	
COc1ccc(/C=N/N(C(C)=O)C2=NC(=O)CS2)cc1	27027516	GESBGKGDOFYEFB-VGOFMYFVSA-N	291.332	1.507	50	40	CDGB	
CCC(=O)NNC(=O)C(=O)Nc1cccc(C(C)C)c1	97377710	SQHCHBFFHQPUBN-UHFFFAOYSA-N	277.324	1.306	50	40	CDGB	
O=C(CI)NC1CCCC1	82880519	DFNYLMCKMVWNLD-UHFFFAOYSA-N	253.083	1.480	50	40	CDGB	
NC(=O)N/N=C\c1ccc(-c2cccc(C(=O)O)c2)o1	83318647	UYILBJHQTDOCGU-CHHVJCJISA-N	273.248	1.647	50	40	CDGB	
CC(=O)N/N=C1/C(=O)Nc2ccc(Br)cc21	5726116	ADOPPFRIIBYHJA-UHFFFAOYSA-N	282.097	1.241	50	40	CDGB	
COc1ccc(NC(=O)CC(=O)CCl)cc1OC	6761922	YUWOROUYMQIPRE-UHFFFAOYSA-N	271.700	1.840	50	40	CDGB	
CC(C)=NNC(=O)CSc1cc(N(C)C)ncn1	5186028	SSYGESOAPOIYOP-UHFFFAOYSA-N	267.358	1.147	50	40	CDGB	
N#CCC(=O)N/N=C/c1ccc(Br)o1	80917	YBSYCCGSWYBMMR-VZUCSPMQSA-N	256.059	1.406	50	40	CDGB	
CC[C@H](C)NC(=O)C(=O)N/N=C/c1ccccc1Cl	7783895	FDWKGMBZYCPGHB-HVIDBACLSA-N	281.743	1.705	50	40	CDGB	
Cc1nccn1CC(=O)N/N=C/c1ccccc1Cl	553270	XZGCHWTUKSSZIP-LZYBPNLTSA-N	276.727	1.995	50	40	CDGB	
Cc1cc(C)nc(NNC(=O)N[C@@H](C)[C@@H]2CCCO2)n1	46974212	IOPXUIZAGWBKCW-QWRGUYRKSA-N	279.344	1.287	50	40	CDGB	
COc1ccc(CC(=O)NNC(=O)c2cccnc2)cc1	4681624	RYIKHIWOZCRWBR-UHFFFAOYSA-N	285.303	1.094	50	40	CDGB	
COc1cc(/C=C(\C#N)C(=O)NC2CC2)ccc1O	7064675	HBMHOAKMAJTMME-UXBLZVDNSA-N	258.277	1.586	50	40	CDGB	
NNC(=O)COc1c(Br)ccc2cccnc12	225390677	BANHUSUBKGZTQV-UHFFFAOYSA-N	296.124	1.366	50	40	CDGB	
CCOC(=O)C(C)=NNC(=O)c1ccc2c(c1)OCO2	239302496	FIZDLXKDGHZESP-UHFFFAOYSA-N	278.264	1.084	50	40	CDGB	
OB(O)c1c(C(F)(F)F)ccc(Br)c1F	169995171	HUONDTNQVHGQDN-UHFFFAOYSA-N	286.815	1.287	50	40	CDGB	in-vitro
O=C(N/N=C/c1cc2ccccc2[nH]c1=O)c1cnccn1	4229137	FNMDDYVOGRSWHB-QGMBQPNBSA-N	293.286	1.082	50	40	CDGB	
CCCCNC(=S)NNC(=O)c1ccc(C)cc1	6853452	DBSHNTRNVJQUER-UHFFFAOYSA-N	265.382	1.904	50	40	CDGB	
O=C(CCn1nnc2ccccc21)N/N=C/c1ccncc1	181599	HSIBWAUGQYSKJX-GZTJUZNOSA-N	294.318	1.367	50	40	CDGB	
Cc1cc(OCn2ccc(C(=O)NN)n2)ccc1Cl	2535608	QTNMOACLCZSNLX-UHFFFAOYSA-N	280.715	1.485	50	40	CDGB	
O=C(CCCCC(=O)NCCCl)NCCCl	1665478	KHFRDDZLYGUJBJ-UHFFFAOYSA-N	269.172	1.257	50	40	CDGB	
O=C(CCl)Nc1cc2c(cc1Cl)NC(=O)CO2	37005272	UZQXGDPTALFFRT-UHFFFAOYSA-N	275.091	1.848	50	40	CDGB	
O=C(NNC(=O)c1ccc(F)cc1)c1ccc(O)cc1	12020731	RDNHDCOIBBSFCS-UHFFFAOYSA-N	274.251	1.606	50	40	CDGB	
O=C(NNC(=S)N[C@@H]1C[C@@H]2CC[C@@H]1C2)c1ccco1	102241506	NAAFWEZZDVLPRM-OPRDCNLKSA-N	279.365	1.577	50	40	CDGB	
CCOC(=O)N[C@]1(C(F)(F)F)C(O)=NC(C)=C1C#N	4327266	BJFYMOJRCDINRE-VIFPVBQESA-N	277.202	1.801	50	40	CDGB	
CC(C)=CC(=O)C[C@]1(C#N)C(N)=C(C=O)CC1(C#N)C#N	4805535	GZIVQLLUDCSZMX-HNNXBMFYSA-N	282.303	1.271	50	40	CDGB	
O=C(NNC(=O)c1ccc[nH]c1=O)c1ccccc1Cl	9459860	JSDHTWCLWZXJMG-UHFFFAOYSA-N	291.694	1.103	50	40	CDGB	
CC(C)(C)OC(=O)NC[C@H]1CCCN1C(=O)CCl	79408665	VROVBUBLXULDJA-SECBINFHSA-N	276.764	1.741	50	40	CDGB	
Cn1cc(C(=O)N/N=C/c2ccc(Cl)cc2)ccc1=O	109193	GBKGVIHUURVNKW-LZYBPNLTSA-N	289.722	1.803	50	40	CDGB	
CC1(CC(=O)N/N=C/c2ccccc2Cl)OCCO1	47289	YECAJDUVYFYOKF-OQLLNIDSSA-N	282.727	1.943	50	40	CDGB	
CN1CCC(=NNC(=O)Cc2cn3ccsc3n2)CC1	57884353	ARTZZPBAFGFFMF-UHFFFAOYSA-N	291.380	1.136	50	40	CDGB	
NNC(=O)Cn1ccc(=O)c2c(Cl)cc(Cl)cc21	226101726	JHADYAYIIRHBBG-UHFFFAOYSA-N	286.118	1.298	50	40	CDGB	
COc1cccc(N2C[C@@H](C(=O)Cl)CC2=O)c1	45952896	PLUUFFSBXGWOJX-QMMMGPOBSA-N	253.685	1.814	50	40	CDGB	
CC(C)C[C@H]([C@H](B(O)O)C(C)C)N1CCOCC1	195760862	BVXSZSRGASLBGY-CHWSQXEVSA-N	257.183	1.232	50	40	CDGB	
CC(C)Nc1nc(SC(C)C)ncc1C(=O)NN	223462382	OFTHUGIYHUBKRP-UHFFFAOYSA-N	269.374	1.401	50	40	CDGB	
COc1ccc(C(=O)[C@@H](Cl)S(C)(=O)=O)cc1	96517782	ZKSZYHJOTALNTL-JTQLQIEISA-N	262.714	1.487	50	40	CDGB	
CC(=O)N(CCC[N+](C)(C)C)N(C)c1ccccc1	5378066	OVLFVBVFPYFKQB-UHFFFAOYSA-N	264.393	1.983	50	40	CDGB	
C[C@H](Cl)C(=O)Nc1cccc(C(=O)Nn2cnnc2)c1	14405928	PBGTXXVCAHNCBP-QMMMGPOBSA-N	293.714	1.228	50	40	CDGB	
C/C(N)=C(\C#N)C(=O)CSc1ccc2c(c1)OCCO2	104852268	VRIIGKMORRCMQB-LUAWRHEFSA-N	290.344	1.875	50	40	CDGB	
CCCOc1cc(OC)ccc1/C=C(\C#N)C(N)=O	408872072	KAXHUAZQTIHFGV-YRNVUSSQSA-N	260.293	1.876	50	40	CDGB	
CCCNC(=O)NNC(=O)c1ccc(C)c([N+](=O)[O-])c1	17008212	MSUJUUIDSJAAAK-UHFFFAOYSA-N	280.284	1.257	50	40	CDGB	
O=C(CCCl)NC[C@H]1Cc2ccccc2CO1	219782631	KOPNBVOYRKEXQC-GFCCVEGCSA-N	253.729	1.873	50	40	CDGB	
C/C(=N/NC(=O)c1cnccn1)c1ccc([N+](=O)[O-])cc1	5203807	LMXXCGYMBZAKHQ-SXGWCWSVSA-N	285.263	1.539	50	40	CDGB	
CCCOc1cccc(C(=O)NNC(=O)c2ccncc2)c1	5978840	AUMRDVPWIUAYLX-UHFFFAOYSA-N	299.330	1.945	50	40	CDGB	
O=C(Cl)c1ccc(N2C(=O)CCS2(=O)=O)cc1	11847750	JRSTYPDYLIUTEI-UHFFFAOYSA-N	273.697	1.132	50	40	CDGB	
NNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)n1	22996545	TYVHPADYKWHQAE-UHFFFAOYSA-N	273.136	1.723	50	40	CDGB	
COC(=O)N/N=C/c1ccc(N2CCOCC2)s1	3471311	YGEYFBJEZZYKGF-XYOKQWHBSA-N	269.326	1.275	50	40	CDGB	
CC1(CC(=O)N/N=C/c2ccccc2)OCCCO1	408720134	YFLACMKCCQVNQI-RVDMUPIBSA-N	262.309	1.680	50	40	CDGB	
CC(=O)[C@H](Br)N1C(=O)c2ccccc2C1=O	41195250	VMFXXGTYCVXYCA-SECBINFHSA-N	282.093	1.593	50	40	CDGB	
N#C/C(=C\c1ccc2c(c1)OCO2)C(=O)N1CCCC1	143854	VHHGCMSSZYQUEN-KPKJPENVSA-N	270.288	1.945	50	40	CDGB	
Cc1cc(OCC(=O)NNC(=O)[C@@H]2C[C@@H]2C)ccc1Cl	12904886	FWDLRGHNRLCPCT-GZMMTYOYSA-N	296.754	1.831	50	40	CDGB	
CC[C@H](/C=N\NC(N)=O)c1cccc(OC)c1OC	17163446	YAORUCCSJYYVPN-VMSYHEBLSA-N	265.313	1.852	50	40	CDGB	
COc1ccc(/C(C#N)=C\N2CCOCC2)cc1OC	5350898	CDRAPSAHVZZOKH-QBFSEMIESA-N	274.320	1.900	50	40	CDGB	
COC(=O)[C@@H](Cl)CSC[C@H](Cl)C(=O)OC	1565693	SMICEOLLGMHCDW-WDSKDSINSA-N	275.153	1.280	50	40	CDGB	
CN(C)C(=O)NCc1ccccc1NC(=O)CCl	6637540	OOOMAOKWWTXPRV-UHFFFAOYSA-N	269.732	1.635	50	40	CDGB	
CCC(CC)=NNC(=O)C(=O)Nc1ccc(OC)cc1	59515780	KHQPUGPUZAKKEB-UHFFFAOYSA-N	277.324	1.926	50	40	CDGB	
O=C(NC[C@H]1CCCO1)C(=O)NN=C1CCCCCC1	59434345	WATHPLLHFOPFMV-GFCCVEGCSA-N	281.356	1.108	50	40	CDGB	
O=C(N/N=C/[C@H]1C[C@H]2CC[C@H]1C2)c1cc(O)c(O)c(O)c1	107907769	KBNYJMWSFDNCDJ-KYCVKECESA-N	290.319	1.955	50	40	CDGB	
Cc1sc2nc(C)n(NC(=O)CCl)c(=O)c2c1C	9204001	DHITYLVEPDXZML-UHFFFAOYSA-N	285.756	1.692	50	40	CDGB	
COc1ccc(-c2ccc(C(=O)NN)o2)c([N+](=O)[O-])c1	40374350	LOPFNEYTTROSKF-UHFFFAOYSA-N	277.236	1.467	50	40	CDGB	
COc1cc(/C=N/NC(=O)c2ccc(N)cc2)ccc1O	136345	SDHHGPJCZIHEIP-RQZCQDPDSA-N	285.303	1.747	50	40	CDGB	
Cc1nccn1CC(=O)N/N=C/c1cccc(O)c1	1235335	LVZBBTOWKUSUJL-OVCLIPMQSA-N	258.281	1.047	50	40	CDGB	
CN1C(=O)/C(=N/NC(=O)c2ccccc2O)c2ccccc21	100260208	PEQLCEKHJMKZBY-SAPNQHFASA-N	295.298	1.503	50	40	CDGB	
COc1ccc(N/C=N/C(C#N)=C(\N)C#N)cc1OC	20389877	YKSVXDFLHQBAOL-KHPPLWFESA-N	271.280	1.361	50	40	CDGB	
O=C(C[C@@H]1C=CCC1)NNC(=O)c1cccc([N+](=O)[O-])c1	7910056	VIPBRDXMXMTEFJ-SNVBAGLBSA-N	289.291	1.712	50	40	CDGB	
Cc1ccccc1NCC(=O)N/N=C/c1ccc(O)c(O)c1	1434357	DVVGJEHQYOULMD-GIJQJNRQSA-N	299.330	1.968	50	40	CDGB	
CCOC(=O)NNS(=O)(=O)c1cc(C)ccc1C	12784585	MNOFXIJJDBZJJR-UHFFFAOYSA-N	272.326	1.243	50	40	CDGB	
C[C@@H](Oc1ccccc1F)C(=O)NNC(=O)c1ccoc1	18055532	CFGSMTGSNDZQDR-SECBINFHSA-N	292.266	1.647	50	40	CDGB	
N#Cc1ccc(/C=N/NC(=O)c2ccco2)c([N+](=O)[O-])c1	6472826	CKYPAPOBQKUPNC-OVCLIPMQSA-N	284.231	1.823	50	40	CDGB	
NNC(=O)[C@H]1CCCN(c2nc3ccccc3s2)C1	14628714	WVZNOGLPYDZNEV-VIFPVBQESA-N	276.365	1.503	50	40	CDGB	
CC(C)(C)c1ccc(OCC(=O)NN)c([N+](=O)[O-])c1	216908962	YFNISHYXSWZHTA-UHFFFAOYSA-N	267.285	1.261	50	40	CDGB	
C[C@@]1(O)[C@H]2[C@H]3C[C@H]4[C@H]5[C@@H]3[C@H]1[C@@](O)([C@@H]5Br)[C@@H]24	252426997	QPWVLPJYSXVTHC-ZHMWUNFMSA-N	271.154	1.004	50	40	CDGB	
CCC[C@@H]1C(C#N)(C#N)C(C#N)=C(N)[C@]1(C)C(C)=O	269260	IIIIOZNTOGBOQU-WCQYABFASA-N	256.309	1.782	50	40	CDGB	
Cc1ccc(C(=O)NNC(=O)C2CC2)cc1Br	358629	PCNDUDUKIMWJDA-UHFFFAOYSA-N	297.152	1.929	50	40	CDGB	
O/N=C1/[C@H]2[C@@H]3C[C@H]4[C@H]2[C@H]2[C@@H](Br)[C@H]4[C@H]3[C@H]12	100297575	FLIVZDHPXLXDIL-QKSHSPFMSA-N	254.127	1.968	50	40	CDGB	
O=C(CCc1ccco1)NNC(=O)c1ccccc1	32998192	JGYOEMUULZCFMK-UHFFFAOYSA-N	258.277	1.673	50	40	CDGB	
COCC(=O)NNC(=O)c1oc2ccccc2c1C	42522821	NSSKFSKWBGLBLH-UHFFFAOYSA-N	262.265	1.149	50	40	CDGB	
N#Cc1ccc(C(=O)NNC(=O)c2cccnc2)cc1	5505824	SJTFWGXFMAYRNP-UHFFFAOYSA-N	266.260	1.028	50	40	CDGB	
COCC[C@H](NC(=O)OC(C)(C)C)C(=O)Cl	64219693	SQERBNSHEGSSSG-ZETCQYMHSA-N	251.710	1.682	50	40	CDGB	
O=C(N/N=C\c1ccc(Cl)cc1)c1cnccn1	33089285	OJTWGUZBRJBKAY-APSNUPSMSA-N	260.684	1.894	50	40	CDGB	
C[C@H](CN1CCOCC1)C(=O)OCCCCCl	35185438	JGBXFMVZEFVIHJ-LLVKDONJSA-N	263.765	1.517	50	40	CDGB	
COc1cc(OC)cc(C(=O)N/N=C/c2cccnc2)c1	581746	ABBRFMDLAQZLSW-LICLKQGHSA-N	285.303	1.863	50	40	CDGB	
CCOc1ccc(NC(=O)[C@@H]2CC(=O)NC(C)=C2C#N)cc1	14165566	AZYCCRWZVNWNKZ-CYBMUJFWSA-N	299.330	1.957	50	40	CDGB	
C/C(=N\NC(=O)[C@@H](O)c1ccccc1)c1ccc(O)cc1	5288790	IVPCWJQJJCDXNY-VUVCFOEZSA-N	284.315	1.966	50	40	CDGB	
N#CC1=C(N2CCOCC2)N[C@@H]2CCCC[C@H]2[C@@H]1C#N	78550028	MEQGGQOOMMXKIS-SGMGOOAPSA-N	272.352	1.356	50	40	CDGB	
COc1ccc2nc(/C=N/NC(=O)[C@H]3CCCN3)ccc2c1	2595875	BWFLPLZBJNNGHL-BFERYNQYSA-N	298.346	1.446	50	40	CDGB	
CCC(CC)[C@H](Br)C(=O)NC(N)=O	3286600	SIUFOOCILGBHQB-LURJTMIESA-N	251.124	1.381	50	40	CDGB	
Cc1cc(C)n2c(nc3ccccc32)c1C(=O)NN	510112	FZLKYLMHWVPLJI-UHFFFAOYSA-N	254.293	1.708	50	40	CDGB	
Cc1occc1C(=O)NNC(=O)[C@H]1CC=CC[C@@H]1C(=O)O	2776093	QSRDMYFOUOKIQB-QWRGUYRKSA-N	292.291	1.016	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)C(=O)N2CCCCC2)cc1	59366726	WILONEOWBARLRX-LFIBNONCSA-N	273.336	1.458	50	40	CDGB	
C[C@H]1Oc2ccccc2C=C1/C=N/NC(=O)[C@H]1CCCN1	5912108	REXNCEXFJPXAAC-PYTCVGRBSA-N	285.347	1.705	50	40	CDGB	
CC(=O)NNC(=O)[C@@H]1C[C@H]1c1ccccc1C(F)(F)F	73405500	JDFRFXYRQYHEJV-VHSXEESVSA-N	286.253	1.976	50	40	CDGB	
CC1=NN(c2ccccc2)C(=O)[C@@H]1C=C(C#N)C#N	408740805	MTSLEZQGLRQPPP-CYBMUJFWSA-N	250.261	1.999	50	40	CDGB	
CC(C)(C)NC(=S)NNC(=O)c1ccc(O)cc1	408587267	SQUDYLCDNPLXNQ-UHFFFAOYSA-N	267.354	1.300	50	40	CDGB	
O=C(CBr)Nc1ccn(CCF)n1	95093815	ZTNCNGFJPQFESX-UHFFFAOYSA-N	250.071	1.186	50	40	CDGB	
COc1ccc(C2C(C#N)=C(O)NC(O)=C2C#N)cc1OC	390567	YKERMBWCXWSFKR-UHFFFAOYSA-N	299.286	1.977	50	40	CDGB	
O=C(Cc1nc2ccccc2[nH]1)N/N=C/c1cccnc1	238933	PCWYNXHBEKDENF-LICLKQGHSA-N	279.303	1.651	50	40	CDGB	
Cc1ccccc1C(=O)NNc1ncnc2c1cnn2C	13496864	RWTGRMZULMOEBX-UHFFFAOYSA-N	282.307	1.429	50	40	CDGB	
COC(OC)/C(CCc1ccccc1)=N\NC(N)=O	16951839	DVLZKUKNANFWFQ-PTNGSMBKSA-N	265.313	1.262	50	40	CDGB	
COC(OC)/C(CCc1ccc(Cl)cc1)=N\NC(N)=O	17322712	LMTPRINNQMVGJY-WJDWOHSUSA-N	299.758	1.916	50	40	CDGB	
Cc1ccc(CNC(=O)NNC(=O)c2ccncc2)cc1	2532724	FOJQCIGUNLAZEH-UHFFFAOYSA-N	284.319	1.534	50	40	CDGB	
CCOc1cnc(NC(=O)CCl)nc1OCC	1670193	YGLJLEGEQILPRZ-UHFFFAOYSA-N	259.693	1.451	50	40	CDGB	
C/C(=N\NC(N)=O)[C@@H]1C[C@H](c2ccccc2)C(=O)O1	4764939	MSIUWGXISBNJFT-OUFKSKKLSA-N	261.281	1.130	50	40	CDGB	
O=C1c2ccccc2NC2=NC[C@H](CBr)N12	100592223	AASBVFFQGULZET-ZETCQYMHSA-N	280.125	1.687	50	40	CDGB	
Cc1ccc(C(=O)NNC(=O)c2ccccn2)s1	21898150	UJVXBNRJDYXSRJ-UHFFFAOYSA-N	261.306	1.526	50	40	CDGB	
COc1ccc(/C=N/NC(=O)[C@H]2CCCO2)c(OC)c1	564367	BWMMVJKNPNCBHK-KMHUVPDISA-N	278.308	1.333	50	40	CDGB	
Cc1ccsc1/C=N\NC(=O)Cn1nnc2ccccc21	12463211	GMLDENGBMISLIX-NVNXTCNLSA-N	299.359	1.952	50	40	CDGB	
C[C@]1(CBr)[C@@H]2CC[C@@]1(C)C(=O)OC2=O	100767880	XXLWKJYZTYWDNT-UASFKTIASA-N	261.115	1.887	50	40	CDGB	
N#C/C(N)=C(C#N)/N=C/Nc1ccc2c(c1)OCCO2	20389883	QTIOWBBMZPAVPW-KHPPLWFESA-N	269.264	1.115	50	40	CDGB	
COc1cccc(CC(=O)NNC(=S)NC(C)(C)C)c1	28716762	ZFMLFZQRDDXZTQ-UHFFFAOYSA-N	295.408	1.532	50	40	CDGB	
Cc1cc(C(=O)NNC(=S)Nc2ccccc2)nn1C	13554743	JGMSRYIGBOECCD-UHFFFAOYSA-N	289.364	1.360	50	40	CDGB	
COc1ccc(CN2C[C@@H](CCl)OCC2=O)cc1	15019608	ZQWSAJKTHGLXJN-GFCCVEGCSA-N	269.728	1.661	50	40	CDGB	
N#Cc1ccc(/C=N/NC(=O)c2ccncc2)c([N+](=O)[O-])c1	408719201	LXPJASWSMKWSRH-RQZCQDPDSA-N	295.258	1.625	50	40	CDGB	
CN(Cc1ccccc1)[C@H]1CCN(C(=O)CCl)C1	79414784	YFGYPQSCYKFCLX-ZDUSSCGKSA-N	266.772	1.958	50	40	CDGB	
O=C(N/N=C/c1cccc2c1OCCO2)c1cccnc1	237683	RNROTGBNLMRGDF-LICLKQGHSA-N	283.287	1.617	50	40	CDGB	
N#CCC(=O)N/N=C/c1cccc(OC2CSC2)c1	289663	NBXWVGGPKRRXIO-VIZOYTHASA-N	275.333	1.545	50	40	CDGB	
CCCCC(=O)N/N=C\c1cc([N+](=O)[O-])ccc1O	5004160	PZQJYXPDCDRIOH-JYRVWZFOSA-N	265.269	1.941	50	40	CDGB	
C/C(=N\NC(N)=O)c1ccc(Br)cc1	5725303	CUCJVUNLCXCRKY-WUXMJOGZSA-N	256.103	1.841	50	40	CDGB	
COc1ccc(/C=N\NC(=O)c2ccc(C)nc2)cc1O	30803100	GPXLIDFDDMCILL-IUXPMGMMSA-N	285.303	1.868	50	40	CDGB	
N#CCCO[P@](N)(=O)N(CCCl)CCCl	1564776	XGWPSOQVBPZWOT-HNNXBMFYSA-N	274.088	1.763	50	40	CDGB	
O=C1O[C@H](CCl)CN1/N=C\c1ccc([N+](=O)[O-])o1	8602862	SCCQJXJMZQSEJC-YKGAUYNISA-N	273.632	1.581	50	40	CDGB	
O=C(N/N=C/c1ccccc1F)C(=O)N1CCCCC1	59515484	FJMUONNBOLSUJK-MHWRWJLKSA-N	277.299	1.288	50	40	CDGB	
COC(=O)c1ccc(NS(=O)(=O)CCCCl)cc1	36881749	HZPKLSYTAJOVEA-UHFFFAOYSA-N	291.756	1.844	50	40	CDGB	
O=C(CCl)N(Cc1ccccc1)[C@H]1C=CS(=O)(=O)C1	38545404	IGRPMIIVNGVUNC-LBPRGKRZSA-N	299.779	1.565	50	40	CDGB	
CCCCOC(=S)N[C@@H]1CS(=O)(=O)C[C@H]1Cl	40167632	KFCXDAWOQJHYES-HTQZYQBOSA-N	285.818	1.082	50	40	CDGB	
NNC(=O)c1ccnc(OCC(F)(F)F)c1Cl	725325912	JVTOWFSPQQPQBI-UHFFFAOYSA-N	269.610	1.280	50	40	CDGB	
CS(=O)(=O)OC[C@H](Br)C(F)(F)F	1083813007	QHFSDSCCSNXEIP-VKHMYHEASA-N	271.054	1.288	50	40	CDGB	
O=C1Nc2ccccc2/C1=N\NC(=O)C1[C@H]2CCCC[C@@H]12	13476343	MVKOHWIZOLGASS-HWYHXSKPSA-N	283.331	1.895	50	40	CDGB	
CC(C)(C)OC(=O)NC[C@@H]1CCN(C(=O)CCl)C1	79408670	OTAOYNVLHKMUMW-VIFPVBQESA-N	276.764	1.598	50	40	CDGB	
CCOC(=O)/C(=N/Nc1ccc(OC)cc1)C(=O)CCl	102949685	PZWMUOAYRGFREC-FOWTUZBSSA-N	298.726	1.834	50	40	CDGB	
CO[C@@H]1[C@@H](Cl)[C@@H](CCl)O[C@@H](OC)[C@@H]1OC	5063252	YHIGKIZSRYUHDG-ANZWQOBJSA-N	259.129	1.234	50	40	CDGB	
Cc1nc2c([nH]1)OC(N)=C(C#N)[C@@H]2c1ccc(O)cc1	5687100	BYMORTRAYGTHHK-NSHDSACASA-N	268.276	1.642	50	40	CDGB	
O=C(NNCc1ccccc1)[C@H]1CCCC[C@H]1C(=O)O	5900399	NERRKLCSXCFPMN-QWHCGFSZSA-N	276.336	1.698	50	40	CDGB	
O=C(CSCc1ccccc1)NNC(=O)C(F)(F)F	12346252	IUKYWYVPWBZULC-UHFFFAOYSA-N	292.282	1.630	50	40	CDGB	
Cc1ccc(/C=N\NC(=O)[C@@H]2COc3ccccc3O2)o1	13563899	JTSLBIOVYPEZJE-XTIFCCNPSA-N	286.287	1.878	50	40	CDGB	
O=C(CCn1cnc2ccccc21)N/N=C/c1ccncc1	181277	CRIWSLPSQXLUNG-YBFXNURJSA-N	293.330	1.972	50	40	CDGB	
Cc1ncc(CO)c(/C=N/NC(=O)Cc2ccccc2)c1O	255999	IDDZSUGULPVLIK-GIJQJNRQSA-N	299.330	1.281	50	40	CDGB	
Cc1ccc(OCC(=O)NNC(=O)c2cccnc2)cc1C	261845	JNJYALGZUKYTJO-UHFFFAOYSA-N	299.330	1.538	50	40	CDGB	
CC(C)OC(=O)[C@]12CC[C@@](C)(C(=O)OC1=O)C2(C)C	103708058	SHCAVGZYJRVABE-UONOGXRCSA-N	268.309	1.834	50	40	CDGB	
O=C(NCc1cccnc1)C(=O)NN=C1CCCCCC1	59515831	RWZUGOJECOWQEO-UHFFFAOYSA-N	288.351	1.524	50	40	CDGB	
COc1ccc(C/C(C)=N/NC(=O)c2cnccn2)cc1	564386	OPZCZKLTGOYJGW-WOJGMQOQSA-N	284.319	1.834	50	40	CDGB	
O=C(CCl)OCCCCCOC(=O)CCl	1867043	OQORMPABZFOUFE-UHFFFAOYSA-N	257.113	1.721	50	40	CDGB	
N#Cc1ccc(-c2ccc(OCC(=O)NN)cc2)cc1	3245215	SSIBYASBFWMFFO-UHFFFAOYSA-N	267.288	1.594	50	40	CDGB	
COC(=O)[C@H](Br)Cc1ccccc1C(=O)O	5320229	GIFPCPYQEADKBY-SECBINFHSA-N	287.109	1.864	50	40	CDGB	
C/C(=N\NC(=O)c1ccc(O)c(O)c1)c1ccccc1O	4590762	HFLGKDOISUSJOF-CXUHLZMHSA-N	286.287	1.957	50	40	CDGB	
N/C(CCl)=N\OC(=O)c1ccc([N+](=O)[O-])cc1	4288515	HAWHYMHYQVGJLR-UHFFFAOYSA-N	257.633	1.263	50	40	CDGB	
O=C(NNC(=O)C1CCCCC1)c1ccc(O)cc1	11639159	CPDYQCPASMQZHY-UHFFFAOYSA-N	262.309	1.734	50	40	CDGB	
CCOc1cc(C(=O)NN)ccc1OCc1cccnc1	226321298	YMBGDYJGJUUYHO-UHFFFAOYSA-N	287.319	1.663	50	40	CDGB	
O=C1O[C@@H]2[C@H](I)[C@@H]3C[C@H]1[C@H]2C3	1702988	HDHTTWLQAIUNEA-FHKSGDNWSA-N	264.062	1.371	50	40	CDGB	
O=C(NNC(=O)c1ccc(F)cc1F)c1ccccc1O	17573433	RLWXPJRMTJMUNO-UHFFFAOYSA-N	292.241	1.745	50	40	CDGB	
COCCCNC(=O)/C(C#N)=C/c1cccc([N+](=O)[O-])c1	2678362	TWAWRMNVCIPEQQ-XYOKQWHBSA-N	289.291	1.654	50	40	CDGB	
CCOC(=O)NC(=O)/C(C#N)=C/Nc1ccc(F)cc1	100924503	RICPJVACBPTAEF-CMDGGOBGSA-N	277.255	1.918	50	40	CDGB	
C/C(N)=C(\C#N)C(=O)COc1ccc([N+](=O)[O-])cc1	105802117	JQNZVDBPQKQRLB-FLIBITNWSA-N	261.237	1.299	50	40	CDGB	
C[C@H]1Cc2cc(/C=C(\C#N)C(=O)N3CCOCC3)ccc2O1	2363293	NQWMWGBRTIGCAA-XBUHWIKASA-N	298.342	1.776	50	40	CDGB	
CCC(=O)NNC(=S)Nc1cccc(OC)c1	6388790	HMDJNJOVSNQASN-UHFFFAOYSA-N	253.327	1.423	50	40	CDGB	
CC1(CC(=O)N/N=C/c2ccccc2[N+](=O)[O-])OCCO1	4544663	LLFRNHGCVHMIRF-NTEUORMPSA-N	293.279	1.198	50	40	CDGB	
CCCNC(=O)C/C(C)=N/NC(=O)c1cccs1	4713757	PCPZFJBLCQSMBP-NTEUORMPSA-N	267.354	1.770	50	40	CDGB	
CNC(=O)c1cccc(NC(=O)CBr)c1	35605355	LPSCJELDTKOVDU-UHFFFAOYSA-N	271.114	1.380	50	40	CDGB	
COCCCNC(=O)/C(C#N)=C/c1ccc([N+](=O)[O-])o1	408861661	UNRNWBXHXSEAJB-VQHVLOKHSA-N	279.252	1.247	50	40	CDGB	
CCOC(=O)NNC(=O)c1c(O)cc(F)cc1F	49446831	IPXQNEUCPOUVQB-UHFFFAOYSA-N	260.196	1.061	50	40	CDGB	
Cn1cccc1[C@@H]1C(C#N)=C(N)OC2=C1C(=O)CCC2	48864	KYMHREUGJANVIW-ZDUSSCGKSA-N	269.304	1.840	50	40	CDGB	
CNC(=S)NNC(=O)c1csc(Br)c1	6734731	ZOFQYXZGBHKFDI-UHFFFAOYSA-N	294.199	1.249	50	40	CDGB	
Cc1ccc2c(c1)/C(=N\NC(N)=S)C(=O)N2CCCl	100707655	ZJRLKQDESFAFPJ-XNTDXEJSSA-N	296.783	1.118	50	40	CDGB	
NNC(=O)CCNC(=O)c1ccc(Cl)c(Cl)c1	32579329	GEUPXDWMTZLBIW-UHFFFAOYSA-N	276.123	1.103	50	40	CDGB	
CC1=C(C#N)[C@H](C(=O)Nc2ccccc2)CC(=O)N1	8570089	XJZCBGQKKJBIMJ-LLVKDONJSA-N	255.277	1.559	50	40	CDGB	
O=C(CSc1ccccc1)NNC(=O)c1ccncc1	577873	SBUVXBQOSBCGMP-UHFFFAOYSA-N	287.344	1.635	50	40	CDGB	
CCCOc1ccc(/C=N/NC(=O)[C@@H](C)O)cc1OCC	59515383	ATCMXKRHARJZAU-HPUUJOOBSA-N	294.351	1.705	50	40	CDGB	
CN1CCC(=NNC(=O)CCc2ccccc2)CC1	59413335	AFTVJIDGSOYLFR-UHFFFAOYSA-N	259.353	1.817	50	40	CDGB	
O=C(N/N=C/c1ccc(F)cc1)C(=O)NC1CCCC1	59515563	XXGUGIFPPAHMHD-CXUHLZMHSA-N	277.299	1.335	50	40	CDGB	
CCOC(=O)c1c(C)noc1C(=O)CBr	34343158	XWPKNBQNOKXDTA-UHFFFAOYSA-N	276.086	1.737	50	40	CDGB	in-vitro
COc1ccc(/C=N/NC(=O)c2[nH]nnc2Cl)cc1	3767198	JTULYUXFXBPJJM-AWNIVKPZSA-N	279.687	1.231	50	40	CDGB	
CS(=O)(=O)O[C@H]1CCCC[C@H]1Br	4480744	YDSDLGSZVILDDE-RQJHMYQMSA-N	257.149	1.669	50	40	CDGB	
COc1cccc(C=C(C#N)C#N)c1O[C@H](C)C(=O)O	409232934	TUWZVFFQKMBEML-SECBINFHSA-N	272.260	1.978	50	40	CDGB	
O=C(NN=C1CCCCCC1)C(=O)N1CCCC1	5621484	DAKOAPTYTHOTHX-UHFFFAOYSA-N	251.330	1.435	50	40	CDGB	
NNC(=O)CC1CCN(Cc2ccc(F)cc2)CC1	15423857	MZGUBOFKEUSKGH-UHFFFAOYSA-N	265.332	1.418	50	40	CDGB	
Cc1cc(C)n2nc(C(=O)N/N=C/c3ccco3)nc2n1	131840	WSIYNPQVZVOGLP-VGOFMYFVSA-N	284.279	1.098	50	40	CDGB	
NNC(=O)c1ccccc1NC(=O)c1ccccc1	130163	XBIZTRSBGPDMHQ-UHFFFAOYSA-N	255.277	1.542	50	40	CDGB	
C[C@H](O)C(=O)N/N=C/c1cccc(Br)c1	59515353	QHWKRBAALHCQMB-NYYVKIQXSA-N	271.114	1.280	50	40	CDGB	
CCCC/C(C)=N\NC(=O)C(=O)NCc1ccccc1	59515678	UPVDHMYZEDFWTD-ATVHPVEESA-N	275.352	1.985	50	40	CDGB	
Cn1cc(CC(=O)NNc2ncccn2)c2ccccc21	65865625	OQSYEIFHYMXTTR-UHFFFAOYSA-N	281.319	1.654	50	40	CDGB	
O=C(N/N=C\c1ccc[nH]1)c1cncc(Br)c1	31885631	LHGHAYQGJFVVFI-CHHVJCJISA-N	293.124	1.936	50	40	CDGB	
COc1cc(/C=N\NC(=O)c2ccccc2N)ccc1O	96850929	RXJQWJMVEMUUPA-MFOYZWKCSA-N	285.303	1.747	50	40	CDGB	
CC1=C(C#N)C(=O)NC(=O)/C1=C\Nc1ccc(O)cc1	16694096	QWNSQJLOIKSBDO-GHXNOFRVSA-N	269.260	1.184	50	40	CDGB	
CCO[Si](CNCCCCCCN)(OCC)OCC	169748392	RRQTYXHHYIJDFB-UHFFFAOYSA-N	292.496	1.683	50	40	CDGB	
Cc1cc(O)cc(O)c1/C=N/NC(=O)c1ccccc1O	43320	LAXCZHYCHVGWEK-LZYBPNLTSA-N	286.287	1.876	50	40	CDGB	
Cc1ccccc1N1CCN(C(=O)CCl)CC1	8415969	KCVPIBOBZYTYNG-UHFFFAOYSA-N	252.745	1.882	50	40	CDGB	
O=C(NNC(=S)N[C@H]1C[C@@H]2CC[C@@H]1C2)c1ccco1	102241508	NAAFWEZZDVLPRM-BBBLOLIVSA-N	279.365	1.577	50	40	CDGB	
O=C(NNC(=O)C1(c2ccc(Cl)cc2)CC1)C1CC1	26966827	DWHBZAPIWUGZAJ-UHFFFAOYSA-N	278.739	1.929	50	40	CDGB	
CNC(=O)/C(C#N)=C\c1ccc(N2CCOCC2)cc1C	409072289	RMXNWNHUCIDMRM-UVTDQMKNSA-N	285.347	1.485	50	40	CDGB	
C[C@H](Oc1ccccc1F)C(=O)NNC(=O)C1CCC1	6984809	FKYZZZXMHJJXQO-VIFPVBQESA-N	280.299	1.541	50	40	CDGB	
CC(=O)NNC(=O)c1ccccc1NC(=O)c1ccco1	33768646	YTFAKHWLZWOKHL-UHFFFAOYSA-N	287.275	1.313	50	40	CDGB	
C/C(=N/NC(=O)c1cccnc1)c1ccc(N)cc1	27653	YWJKYGCSRHVDIG-YVLHZVERSA-N	254.293	1.818	50	40	CDGB	
NC(=O)N/N=C(\c1ccccc1)C1(O)CCCCC1	16450741	WWHYBXCBYUZOAE-FOWTUZBSSA-N	261.325	1.754	50	40	CDGB	
CCOC(=O)[C@@H]1C=C(C#N)O[C@H]2[C@@H]1CCN2C(=O)OC	4267677	KESHMKFVFAVLSV-MXWKQRLJSA-N	280.280	1.018	50	40	CDGB	
NNC(=O)C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1	4294061	WKFBIZHVRSXQHL-UHFFFAOYSA-N	296.758	1.574	50	40	CDGB	
CC(C)C(=O)NC(=S)NNC(=O)c1cccs1	6357739	XIEMQVZASXMKJW-UHFFFAOYSA-N	271.367	1.040	50	40	CDGB	
CC[C@H](C)NC(=O)C(=O)N/N=C/c1ccc(C)cc1	7782103	DGVMIZZNKRDYFX-ZRRZQRFHSA-N	261.325	1.360	50	40	CDGB	
CCCCC(=O)NNC(=O)c1cccc(N(C)C)c1	12543734	PWJSGCXYRVNPQE-UHFFFAOYSA-N	263.341	1.704	50	40	CDGB	
N#C/C(=C/c1ccccc1)C(=O)NC[C@@H]1CCCO1	3253122	CRIJCIUXQNALSR-XXYUJHKVSA-N	256.305	1.889	50	40	CDGB	
CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)CCl	3416031	SWDWMDRPDBBGDL-UHFFFAOYSA-N	275.135	1.976	50	40	CDGB	
Cc1cc2c(c(=O)n1C)[C@@H](c1cccnc1)C(C#N)=C(N)O2	8656954	XUMCEOJHLOTYQC-ZDUSSCGKSA-N	294.314	1.307	50	40	CDGB	
CC[C@H]1C(=O)Nc2ccccc2N1C(=O)CCl	4107662	UNOYIPQIYSCFFP-VIFPVBQESA-N	252.701	1.989	50	40	CDGB	
CCCC(=O)NNC(=S)Nc1ccc2c(c1)OCO2	6389126	JWNAPQWZVCMBDB-UHFFFAOYSA-N	281.337	1.533	50	40	CDGB	
Cc1ccc(OCC(=O)NNC(=N)c2ccccn2)cc1	8023232	FQNOHUQFPNCCEO-UHFFFAOYSA-N	284.319	1.415	50	40	CDGB	
COc1ccc(C(=O)N/N=C/c2ccc[nH]2)c(O)c1	409392967	UNCVKXGDHVYJGN-OVCLIPMQSA-N	259.265	1.493	50	40	CDGB	
CN(C)/C=C(\C#N)S(=O)(=O)c1ccccc1F	67172825	UIUDNVLDJGTZLH-CMDGGOBGSA-N	254.286	1.526	50	40	CDGB	
CS(=O)(=O)c1ncc(CCl)n1C[C@@H]1CCCO1	47219295	OSUBWKCEQHUEEU-VIFPVBQESA-N	278.761	1.204	50	40	CDGB	
C/C(=N\NC(=O)CC#N)[C@H]1COc2ccccc2O1	4863136	UYPLDBKBDJVSSC-KMHUVPDISA-N	259.265	1.232	50	40	CDGB	
CC(=O)N/N=C(\C)CC(=O)Nc1ccc2c(c1)OCCO2	100522793	WVDQOBVBKWCSTA-CXUHLZMHSA-N	291.307	1.298	50	40	CDGB	
O=C1c2ccccc2S(=O)(=O)N1CCBr	1681596	OMJAARPWSSQDRF-UHFFFAOYSA-N	290.138	1.226	50	40	CDGB	
COc1ccccc1C(=O)NNc1ncnc2c1cnn2C	12788738	LWYJCYDNGNKAHW-UHFFFAOYSA-N	298.306	1.129	50	40	CDGB	
CO[C@H](O)[C@@]1(C)C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2	4108592	OFVUTKIAPUBETB-ZFWWWQNUSA-N	292.335	1.325	50	40	CDGB	
CCNC(=S)NNC(=O)c1ccc(OCC(C)C)cc1	6939322	BFHFSSPKZAWBGQ-UHFFFAOYSA-N	295.408	1.850	50	40	CDGB	
CCc1ccc(CCC(=O)NNC(=O)c2ccc[nH]2)cc1	6991745	FDMLJIVMCVDZLH-UHFFFAOYSA-N	285.347	1.971	50	40	CDGB	
Cc1cc(Oc2ccccc2)nc(SCC(=O)NN)n1	28286366	KQJOUXSYPXHIBC-UHFFFAOYSA-N	290.348	1.659	50	40	CDGB	
C#CCOc1ccc(/C=C(\C#N)C(N)=O)cc1Cl	408882494	QGCDTIRFJSZKED-UXBLZVDNSA-N	260.680	1.744	50	40	CDGB	
N#C/C(=C/c1ccc(Br)c([N+](=O)[O-])c1)C(N)=O	192538992	LGOYHEXJTVNMPR-CLTKARDFSA-N	296.080	1.750	50	40	CDGB	
CCS(=O)(=O)[C@H](Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1	96518924	VHGYXNHUVMHEDZ-ZJUUUORDSA-N	293.728	1.628	50	40	CDGB	
CCOC(=O)N1CCC2(OCCO2)[C@H](Br)C1	584658205	QLCVEDMSYIVTPZ-MRVPVSSYSA-N	294.145	1.355	50	40	CDGB	
CCOC(=O)C1=C(C#N)[C@H](C(=O)OCC)c2ncccc21	13214949	SEUXFHQNSPMYAI-LBPRGKRZSA-N	286.287	1.582	50	40	CDGB	
COc1ccc(/C=N/NC(=O)c2ccncc2)cc1	32469	MYEHAWYWNFNHPT-MHWRWJLKSA-N	255.277	1.854	50	40	CDGB	
CCn1c(NNC(=O)[C@H]2C[C@@H]2C)nc2ccccc2c1=O	11157425	HKEVMDDLEIEGTE-ONGXEEELSA-N	286.335	1.516	50	40	CDGB	
Cc1cccc(C(=O)NNC(=O)c2ccc(O)cc2)c1	325620	VHPTVCDIWNMLNQ-UHFFFAOYSA-N	270.288	1.775	50	40	CDGB	
CN1C(=O)/C(=N/NC(=O)Cc2ccccc2)c2ccccc21	100436078	JEMUXHVQJNSJRD-KNTRCKAVSA-N	293.326	1.726	50	40	CDGB	
CCCc1cc(C(=O)NNC(=S)NCC)cs1	2760336	UVPMQLYUKRCOFR-UHFFFAOYSA-N	271.411	1.829	50	40	CDGB	
C=CCNC(=S)NNC(=O)[C@H](CC(C)C)C[C@@H](C)O	13656014	SSTOEXOPPBZPDR-GHMZBOCLSA-N	287.429	1.101	50	40	CDGB	
C/C=N/NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	5372061	JPYBBMYSLSEHAY-WTDSWWLTSA-N	252.186	1.239	50	40	CDGB	
CS(=O)(=O)/C(C#N)=C\c1ccc(N2CCOCC2)cc1	96765700	MSIBSXKLCZMPEY-UVTDQMKNSA-N	292.360	1.432	50	40	CDGB	
CC(=O)[C@@H]1C=C[C@H](c2ccccc2)[C@H]2C(=O)OC(=O)[C@H]12	95686743	VVSZEDVVBWRLRF-REWJHTLYSA-N	270.284	1.861	50	40	CDGB	
C=CCNC(=O)/C(C#N)=C\c1ccc(C(=O)O)cc1	33410149	AWAZDTYAGYIVMD-WQLSENKSSA-N	256.261	1.594	50	40	CDGB	
COC(=O)[C@H](Cl)CSC[C@H](Cl)C(=O)OC	1565692	SMICEOLLGMHCDW-OLQVQODUSA-N	275.153	1.280	50	40	CDGB	
CCc1ccccc1NC(=O)C(=O)N/N=C/c1ccco1	3153535	FVRJTGFIJXDVSG-MHWRWJLKSA-N	285.303	1.931	50	40	CDGB	
CCOC(=O)[C@@H]1C(C#N)=C(N)OC(C)=C1c1ccncc1	492398	YZEDUDUXFWYHRD-CYBMUJFWSA-N	285.303	1.716	50	40	CDGB	
O=C(C[C@H]1C=CCC1)NNC(=O)c1ccc2c(c1)OCO2	8141300	MGXKOEYWWKEPSA-JTQLQIEISA-N	288.303	1.533	50	40	CDGB	
Cc1cccc2sc(NNC(=O)C3=COCCO3)nc12	4121305	BZSXWGQFLLAKEE-UHFFFAOYSA-N	291.332	1.936	50	40	CDGB	
C[C@@H](NC(=O)NC(=O)CCl)[C@@H]1C[C@@H]2CC[C@@H]1C2	100094038	RCZROZMKWIYPLP-KYXWUPHJSA-N	258.749	1.876	50	40	CDGB	
Cc1cc(/C=N/NC(=O)[C@H](C)O)c(C)n1-c1ccccc1	58884496	HSVQJZWEHLCLLR-VZWMTCDZSA-N	285.347	1.925	50	40	CDGB	
O=C(CCl)Nc1nc(CN2CCCC2)cs1	62152113	TVOGJHLYLRDJMP-UHFFFAOYSA-N	259.762	1.916	50	40	CDGB	in-vitro
CC(C)/C=N/NC(=O)CNC(=O)c1ccccc1Cl	5632693	GSMCJOZJMZKHPF-FRKPEAEDSA-N	281.743	1.828	50	40	CDGB	
CCNC(=O)N(C)NS(=O)(=O)c1ccccc1Cl	95945080	VGHNNHXRUUTSQP-UHFFFAOYSA-N	291.760	1.195	50	40	CDGB	
Cc1ccc(C(=O)N/N=C\c2ccc3c(c2)OCO3)cn1	30728593	WJEBJTZVMKLYKZ-IDUWFGFVSA-N	283.287	1.883	50	40	CDGB	
CCOc1ccc(/C=N\NC(=O)c2cnccn2)cc1	30721657	KOTKDJOURXJMQZ-MFOYZWKCSA-N	270.292	1.639	50	40	CDGB	
O=C1[C@@H]2[C@@H]3[C@@H]4C[C@@H]2[C@H]2[C@H]4[C@@H](I)[C@@H]3[C@H]12	261361212	IRTOMIWBDXSHMN-VPNVBZBOSA-N	286.112	1.747	50	40	CDGB	
NNC(=O)c1ccc(-c2ccc(F)c(F)c2F)o1	226305887	JZBRSVJHSULDIA-UHFFFAOYSA-N	256.183	1.967	50	40	CDGB	
CC(C)=NNC(=O)CSc1ncc(Cl)cn1	5186042	XHXGFWKSWSONJZ-UHFFFAOYSA-N	258.734	1.734	50	40	CDGB	
NNC(=O)c1nc(-c2cnc3ccccc3n2)cs1	16545615	XRLXRICGYKCZKL-UHFFFAOYSA-N	271.305	1.357	50	40	CDGB	
O=C(N/N=C/c1ccncc1)c1ccc(O)cc1O	5427396	HFSOLEGIIICMAQ-OVCLIPMQSA-N	257.249	1.257	50	40	CDGB	
C/C(=N\NC(=O)C(=O)NC(C)C)C1CCCCC1	61108703	DOAXOPCGIXMWPH-XNTDXEJSSA-N	253.346	1.583	50	40	CDGB	
CCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)OC)c1O	36167277	MCEQAMWBQINSHE-WUXMJOGZSA-N	283.240	1.389	50	40	CDGB	
N#C/C(=C\c1cc(Br)ccc1F)C(N)=O	5067963	JLPVLFGQDREDCX-XVNBXDOJSA-N	269.073	1.980	50	40	CDGB	
COc1ccc(/C=N/NC(=O)C(C)(C)O)cc1OC(C)C	32578375	FLNVHMGVYBHJLW-CXUHLZMHSA-N	294.351	1.703	50	40	CDGB	
Cn1nccc1[C@H]1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2	253405584	SQRGVNLMFRJGTM-CYBMUJFWSA-N	298.346	1.871	50	40	CDGB	
COC(=O)N(CCCCN(N=O)C(=O)OC)N=O	4973186	WRWJIBVYXNQEGK-UHFFFAOYSA-N	262.222	1.266	50	40	CDGB	
COc1ccc(C(=O)N/N=C2\CCCC(=O)C2)cc1OC	104087156	UCQAEUCQEYFRSU-LFIBNONCSA-N	290.319	1.933	50	40	CDGB	
CCCCNC(=O)NNC(=O)[C@]1(C)CC1(Cl)Cl	2761432	VTRYUVVMNIHFKS-VIFPVBQESA-N	282.171	1.701	50	40	CDGB	
COc1ccc2nc(/C=N/NC(=O)CCN)ccc2c1	5047140	ZGCCTKWJTIHSBM-CXUHLZMHSA-N	272.308	1.042	50	40	CDGB	
CCN1CCN(/C=C(\C#N)C(=O)Nc2cccc(C)c2)CC1	19891220	IMNJTKCUHIVIPU-FYWRMAATSA-N	298.390	1.979	50	40	CDGB	
COCCNC(=O)/C(C#N)=C/c1ccc(OC)c(OC)c1	28355774	ZAXROZCFABHQGG-XYOKQWHBSA-N	290.319	1.373	50	40	CDGB	
Cc1nc(-c2nnsc2C(=O)OCCCl)co1	223859661	XVDAPPHMLITUHM-UHFFFAOYSA-N	273.701	1.897	50	40	CDGB	
CC(C)(C)OC(=O)N1CC(=O)C[C@H]1CBr	606301337	ITYPMDMWJBXQBS-ZETCQYMHSA-N	278.146	1.960	50	40	CDGB	
CSc1ccc(/C=N/NC(=O)C[n+]2ccccc2)cc1	2705177	AGPRSKXGSSXNPE-LFIBNONCSA-O	286.380	1.846	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2F)o1	3080545	ABJMKQSHURBVHZ-LZYBPNLTSA-N	289.266	1.816	50	40	CDGB	
Cn1cccc1-c1cc(C(=O)N/N=C/c2ccncc2)[nH]n1	55991	JTZBGMHMBPPKJF-LICLKQGHSA-N	294.318	1.574	50	40	CDGB	
Cc1cc(C)cc(C(=O)NNC(=O)c2ccccn2)c1	496923	YBHBUAJHPVSQNM-UHFFFAOYSA-N	269.304	1.773	50	40	CDGB	
Cc1ccc(OCC(=O)NNC(=O)c2ccncc2)cc1C	569244	NLEZCOMOJGZPNP-UHFFFAOYSA-N	299.330	1.538	50	40	CDGB	
Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)N(C)C	1842801	OGIBYZNBYKGYGS-UHFFFAOYSA-N	269.213	1.872	50	40	CDGB	
O=C(NNC(=S)NCc1ccccc1)c1ccccn1	6447641	FVNWMYOGRZUTFY-UHFFFAOYSA-N	286.360	1.391	50	40	CDGB	
C[C@H]1C[C@H]1C(=O)NNC(=O)c1ccccc1Br	17358785	AEIPDDOZQNKCBE-IONNQARKSA-N	297.152	1.866	50	40	CDGB	
CC1=C(C#N)C(=O)N(CCc2ccccc2)C(=O)/C1=C\O	100944467	XPAJKSIULMPYON-UVTDQMKNSA-N	282.299	1.880	50	40	CDGB	
CCC(=O)NNC(=O)CCC(=O)Nc1ccc(C)c(C)c1	5500961	PRYPMTANVQDGFG-UHFFFAOYSA-N	291.351	1.580	50	40	CDGB	
O=C(CCl)Nc1ccc(N2CCCC2=O)cc1	8269627	DHDWJIRQYIOVEX-UHFFFAOYSA-N	252.701	1.991	50	40	CDGB	
O=C(NNc1ncccn1)c1cc2c(s1)CCC2	84614803	XJHSAPXJKNMEQU-UHFFFAOYSA-N	260.322	1.784	50	40	CDGB	
CC(C)(C)C(=O)NNC(=O)Nc1ccc([N+](=O)[O-])cc1	40118799	VLXIGDCFUSOCNZ-UHFFFAOYSA-N	280.284	1.794	50	40	CDGB	
O=C(Cc1ccc(F)cc1F)NNC(=O)[C@H]1CCCOC1	585140191	QZFVEWMCJMUPKD-JTQLQIEISA-N	298.289	1.081	50	40	CDGB	
COC(=O)COC[C@@H](Br)C(F)(F)F	1083809744	BNQSTYFAQICOIS-SCSAIBSYSA-N	265.025	1.502	50	40	CDGB	
C/C(N)=C(\C#N)C(=O)CSc1nnc(-c2ccccc2)[nH]1	104874834	ZJXXHCVGDIDEQD-LUAWRHEFSA-N	299.359	1.889	50	40	CDGB	
COC(=O)/C(C#N)=C/N=C(\S)Nc1ccccc1	18203643	UZBKALPABRYUON-CMDGGOBGSA-N	261.306	1.965	50	40	CDGB	
COc1ccc(/C(C)=N\NC(=O)c2cnccn2)cc1	19835423	ZSJWLFUUKJCJTB-YVLHZVERSA-N	270.292	1.639	50	40	CDGB	
CC(C)CC(=O)NNC(=O)c1n[nH]c2c1CCCC2	9895916	DKCQMKVMFBLUHV-UHFFFAOYSA-N	264.329	1.096	50	40	CDGB	
CN(C)c1ccc(/C=C(/C#N)C(=O)NC[C@H]2CCCO2)cc1	13736732	VHJKEPPRAZSECY-SCOADAFUSA-N	299.374	1.955	50	40	CDGB	
COc1ccc(NC(=O)C/C(C)=N/NC(C)=O)cc1	100923025	NRSUGESOYCMUTK-OQLLNIDSSA-N	263.297	1.536	50	40	CDGB	
O=C(O)COc1ccccc1/C=N/NC(=O)C1CC1	3226798	MQVYOCSBIKTJNC-VGOFMYFVSA-N	262.265	1.010	50	40	CDGB	
CCOc1cc(/C=N/NC(=O)CCl)ccc1O	64864518	FGBRAYJCABLQNJ-NTUHNPAUSA-N	256.689	1.480	50	40	CDGB	
CCOC(=O)N/N=C(\C)c1ccc2c(c1)OCCO2	6561476	NYLKHWJKXAYGTO-NTEUORMPSA-N	264.281	1.928	50	40	CDGB	
CC/C(C)=N/NC(=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	4695804	GQCCIMKJMQDJDC-MDWZMJQESA-N	294.267	1.948	50	40	CDGB	
C#CCOc1cc(OC)ccc1/C=C(\C#N)C(N)=O	408874695	FIGVNOGUJIMKCZ-YRNVUSSQSA-N	256.261	1.099	50	40	CDGB	
COc1ccc(OC)c(-n2c(C)cc(C(=O)NN)c2C)c1	223713733	MQFSMDLEUZHDRA-UHFFFAOYSA-N	289.335	1.715	50	40	CDGB	
O=C1N[C@@H](c2ccc(OC(F)(F)F)cc2)C(=O)O1	1772714672	GFWHJEITEREXMS-ZETCQYMHSA-N	261.155	1.893	50	40	CDGB	
O=C(NNS(=O)(=O)c1ccccc1)Nc1ccccc1	486861	QOEBHDNAGUOEIY-UHFFFAOYSA-N	291.332	1.702	50	40	CDGB	
O=C(O)[C@H](Br)Cc1cccc([N+](=O)[O-])c1	1667733	GOLFLVGUAVKJIC-MRVPVSSYSA-N	274.070	1.985	50	40	CDGB	
CC(C)CC(=O)NNC(=S)NCCc1ccccc1	2783612	JIIBMPHINWJERP-UHFFFAOYSA-N	279.409	1.771	50	40	CDGB	
Cc1cc(C(=O)N/N=C/c2cc3ccccc3nc2O)[nH]n1	9668304	NAGLUYFNOPNJAD-LZYBPNLTSA-N	295.302	1.736	50	40	CDGB	
O=C(CCl)NC(=O)Nc1ccc2c(c1)OCCCO2	4218208	MONUWPFXMLUCMS-UHFFFAOYSA-N	284.699	1.735	50	40	CDGB	
CC(C)C(=O)NNC(=O)[C@@H]1CC(=O)O[C@H]1c1ccccc1	5501421	SAYUIERJOGUNEN-YPMHNXCESA-N	290.319	1.094	50	40	CDGB	
O=C(N/N=C/[C@H]1CC=CCC1)c1cc(O)c(O)c(O)c1	5749153	UPKRBTCSOWZTGT-HVIDBACLSA-N	276.292	1.875	50	40	CDGB	
COc1ccc(CN(C(=O)CCl)C2CC2)nn1	79435677	WNSXLYWOJIGJHX-UHFFFAOYSA-N	255.705	1.215	50	40	CDGB	
CC(C)(C)OC(=S)N[C@@H]1CS(=O)(=O)C[C@H]1Cl	40167655	ZGDRQBLIBRONQY-RNFRBKRXSA-N	285.818	1.080	50	40	CDGB	
O=C(O)CN1CCCC[C@H]1CI	79390396	WFZJPCBZFDKCFX-ZETCQYMHSA-N	283.109	1.361	50	40	CDGB	
COC(=O)/C(C#N)=C/c1ccc(OC(C)=O)c(OC)c1	301502	NBVRGELKMHKHPP-IZZDOVSWSA-N	275.260	1.700	50	40	CDGB	
CN1CCC(=NNC(=O)Cc2ccc([N+](=O)[O-])cc2)CC1	55074146	CDDNYNJQHSEIQK-UHFFFAOYSA-N	290.323	1.335	50	40	CDGB	
CC(C)=CC(=O)C[C@@]1(C#N)C(N)=C(C=O)CC1(C#N)C#N	4805540	GZIVQLLUDCSZMX-OAHLLOKOSA-N	282.303	1.271	50	40	CDGB	
CCOC(=O)/C(C#N)=C\c1ccc2c(c1)OCCO2	33716162	OTQYDABPNKJUFH-XFFZJAGNSA-N	259.261	1.928	50	40	CDGB	
O=C1O[C@@H](CCl)CN1/N=C/c1ccc([N+](=O)[O-])o1	1693531	SCCQJXJMZQSEJC-OBUUQTRPSA-N	273.632	1.581	50	40	CDGB	
Cc1nc2ccccn2c1C(=O)N/N=C1\CCCN1	3306219	XEKVMOZTTPKNOM-UHFFFAOYSA-N	257.297	1.069	50	40	CDGB	
O=C(CCl)NCc1ccccc1Cn1cccn1	62132646	JLGUQNYQBHOLNH-UHFFFAOYSA-N	263.728	1.786	50	40	CDGB	in-vitro
COc1cccc(C(=O)NNC(=O)OC(C)(C)C)c1	58095474	MQUYGDOIDCGMOZ-UHFFFAOYSA-N	266.297	1.865	50	40	CDGB	
O=C(OC(=O)C(F)(F)C(F)F)C(F)(F)C(F)F	100047739	LBGWXMJBOPPNMV-UHFFFAOYSA-N	274.063	1.857	50	40	CDGB	
COC(=O)c1ccc(/C=N\NC(=O)c2cnccn2)cc1	30702623	SIIWHUSDQNLVGO-IUXPMGMMSA-N	284.275	1.027	50	40	CDGB	
Cc1ccc(C(=O)N/N=C\c2cccc(O)c2)cn1	30803022	PTHZAGNGBJJVLC-PXNMLYILSA-N	255.277	1.860	50	40	CDGB	
CCOC(=O)c1c(NC(=O)NN)sc2c1CCC2	122679	NAPQYSLFFLCMBL-UHFFFAOYSA-N	269.326	1.409	50	40	CDGB	
O=C(CCc1c[nH]c2ccccc12)NNC(=O)C(F)(F)F	2689951	NXFHHVZKIYDNGX-UHFFFAOYSA-N	299.252	1.810	50	40	CDGB	
C[C@@H]1CS(=O)(=O)N(c2ccc(C(=O)Cl)cc2)C1=O	11847759	LXLWDOHRLQUHDG-SSDOTTSWSA-N	287.724	1.378	50	40	CDGB	
CNC(=O)[C@]12CC[C@@](C)(C(=O)[C@@H]1Br)C2(C)C	101042627	XXOXPFUKTAFSGK-QILRFPOHSA-N	288.185	1.891	50	40	CDGB	
O=C1C=CC(=O)[C@@H](Br)[C@H]1Br	100180947	YVPSGOKCNLXUJP-OLQVQODUSA-N	267.904	1.221	50	40	CDGB	
NC(=O)COc1cccc(/C=N\NC(=O)c2ccccc2)c1	409255831	JCDVMNZIBLRWJB-ZDLGFXPLSA-N	297.314	1.315	50	40	CDGB	
CNC(=O)c1ccc(N(C)C(=O)CCl)c([N+](=O)[O-])c1	72191435	JUGAOGPJVMZIMQ-UHFFFAOYSA-N	285.687	1.156	50	40	CDGB	
COc1cc(/C=C(\C#N)C(N)=O)cc(Br)c1O	100044	QRGSSWYQKGUUQU-FARCUNLSSA-N	297.108	1.556	50	40	CDGB	
C=CCc1ccc(O[C@@H](C)C(=O)NN)c(OC)c1	2534315	QSKWVVAPCGMBJH-VIFPVBQESA-N	250.298	1.181	50	40	CDGB	
Cc1cc(NC(=O)CCNC(=O)CCl)ccc1F	8733235	NRANNHDJPOXADZ-UHFFFAOYSA-N	272.707	1.818	50	40	CDGB	
CC1=NNC(=O)[C@H]1CC(=O)N/N=C/C=C/c1ccccc1	100151660	OWNCPXFPECSBMU-SONVRBJOSA-N	284.319	1.314	50	40	CDGB	
COC(=O)[C@H]1[C@@H]2C[C@H](C[C@H]2Br)[C@H]1C(=O)OC	104032573	OKEVRJRKFBEYKG-OKNNCHMLSA-N	291.141	1.368	50	40	CDGB	
C/C(=C\C(=O)C(F)(F)C(F)(F)F)NNC(=O)C1CC1	6373510	OTJRAAYSQLMSKE-SNAWJCMRSA-N	286.200	1.688	50	40	CDGB	
Nc1ccc(C(=O)NNC(=S)Nc2ccccc2)cc1	8844781	KBNCBUSYTINVKV-UHFFFAOYSA-N	286.360	1.900	50	40	CDGB	
COc1cc(CNC(=O)CCl)cc(OC)c1OC	9428878	YZWMCMKHKYSDGS-UHFFFAOYSA-N	273.716	1.567	50	40	CDGB	
O=C(Cc1ccccc1[N+](=O)[O-])N/N=C\c1ccoc1	35132237	GCVJJQCMRXEOPO-ZSOIEALJSA-N	273.248	1.881	50	40	CDGB	
CCOC(C)=NNC(=O)c1cnn(-c2ccccc2)c1N	33369679	LCGQSAQHSIXDBZ-UHFFFAOYSA-N	287.323	1.554	50	40	CDGB	
NNC(=O)Cc1csc(Nc2cccc([N+](=O)[O-])c2)n1	223451880	VTHIKMMPZDBJPL-UHFFFAOYSA-N	293.308	1.327	50	40	CDGB	
Cc1cc(/C=C(\C#N)C(N)=O)c(C)n1C[C@@H]1CCCO1	42912932	PFCIEGDOSQKTHQ-GUNGLEHYSA-N	273.336	1.676	50	40	CDGB	
O=C(CCl)N[C@H]1CCCN(C(=O)c2ccc(F)cc2)C1	44029810	RALPZPVUEMBDDM-LBPRGKRZSA-N	298.745	1.785	50	40	CDGB	
CC1=NN(c2nc(N)nc(CCl)n2)C(C)(C)C1	5757812	ZGDQREXUQGFNOL-UHFFFAOYSA-N	254.725	1.557	50	40	CDGB	
O=C(COc1ccccc1)NNC(=O)C1CCCCC1	70395	MGVHLKNRWWYLGV-UHFFFAOYSA-N	276.336	1.793	50	40	CDGB	
C[C@@]1(Br)CCS(=O)(=O)[C@@H]1Br	2454661	VFLLUBBHJXSHEI-CRCLSJGQSA-N	291.992	1.680	50	40	CDGB	
COC[C@@H](C)n1c(C)cc(/C=C(\C#N)C(N)=O)c1C	43662943	HJADXERIOKGCLT-KUKWCLJQSA-N	261.325	1.705	50	40	CDGB	
COC(=O)Nc1ccc(CNC(=O)CCl)cc1	82167775	ZRHWYICKNOAONE-UHFFFAOYSA-N	256.689	1.720	50	40	CDGB	in-vitro
NNC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)[nH]n1	4243753	FZDIPOSEXJPMES-UHFFFAOYSA-N	271.107	1.987	50	40	CDGB	
Cn1cccc1CC(=O)NNC(=O)Nc1ccccc1F	7002835	WLSJRXKJFWNQQF-UHFFFAOYSA-N	290.298	1.560	50	40	CDGB	
CC[C@@H](C)NC(=O)C(=O)N/N=C/c1cccs1	408972608	PPWFFZIAZUVBKF-LQGZHCLWSA-N	253.327	1.113	50	40	CDGB	
Cc1ccccc1CC(=O)NNC(=O)c1cc(Cl)c[nH]1	9727205	JAFJVIJADNOPAK-UHFFFAOYSA-N	291.738	1.980	50	40	CDGB	
CS(=O)(=O)[C@@H](Cl)C(=O)c1ccccc1F	96517768	IIRGAFDNJLXZTH-SECBINFHSA-N	250.678	1.618	50	40	CDGB	
C[C@@H](O)C(=O)N/N=C/c1ccc(Br)cc1	5531547	WSAGKMLNXSNXSN-LFKKQGMHSA-N	271.114	1.280	50	40	CDGB	
CCCC(=O)NNc1nc2ccccc2c(=O)n1CC	11156327	ZOTOGEFOUCDSNG-UHFFFAOYSA-N	274.324	1.660	50	40	CDGB	
C/C(=N/NC(=O)c1ccco1)c1nc2cccnc2[nH]1	100666318	YARZBMQGNRIXCY-IUXPMGMMSA-N	269.264	1.705	50	40	CDGB	
O=C(NNc1ncccc1[N+](=O)[O-])NC1CCCCC1	4419275	JSRPUEHVOBNPQO-UHFFFAOYSA-N	279.300	1.949	50	40	CDGB	
O=C(Cc1ccc2c(c1)OCO2)N/N=C/c1cccc(O)c1	409251449	QBJXMAMSRRLYJX-RQZCQDPDSA-N	298.298	1.814	50	40	CDGB	
Cc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)n(C)n1	253394107	AFPQYHLQHRNPCI-ZDUSSCGKSA-N	284.319	1.543	50	40	CDGB	
CCOC(=O)NC(NC(=O)OCC)[C@H](Cl)CC	5599220	XHZPNWYHYACREP-SSDOTTSWSA-N	266.725	1.822	50	40	CDGB	
O=C(Cl)c1cccc(N2C(=O)CCS2(=O)=O)c1	11847754	XDTGPEZZUCQVGR-UHFFFAOYSA-N	273.697	1.132	50	40	CDGB	
CCC[C@@H](C(=O)NN)N1CCN(c2ccc(F)cc2)CC1	22123659	YYYLJYBPSFGVPK-AWEZNQCLSA-N	294.374	1.106	50	40	CDGB	
Cc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)o1	257311	CHXBSXCDHQSSQB-WUXMJOGZSA-N	263.209	1.853	50	40	CDGB	
C[C@@H]1C[C@@H](C)CN(CC(=O)NNC(=O)c2ccccc2)C1	7788177	ORQUUFHORXPHOS-CHWSQXEVSA-N	289.379	1.426	50	40	CDGB	
NC(=O)N/N=C/c1coc2cc(Cl)ccc2c1=O	548492	NDDDBDDOVBFGPU-LNKIKWGQSA-N	265.656	1.449	50	40	CDGB	
COCc1cccc(C(=O)NNC(=O)c2ccccn2)c1	7909718	LIZJWFYTAMSDSF-UHFFFAOYSA-N	285.303	1.303	50	40	CDGB	
COc1cc(/C(C=O)=C/N(C)C)cc(OC)c1OC	58503549	NNMACKFFVRKZKQ-DHZHZOJOSA-N	265.309	1.814	50	40	CDGB	
O=C(N/N=C/c1cccc(O)c1O)c1cc(O)cc(O)c1	1959333	FQUMCTPQZAGKTE-VIZOYTHASA-N	288.259	1.273	50	40	CDGB	
COc1ccc(-c2cc(C(=O)NN)n(CCC#N)n2)cc1	3252116	JCUPUUYKPBRMJQ-UHFFFAOYSA-N	285.307	1.076	50	40	CDGB	
N#C/C(=C/c1cc([N+](=O)[O-])ccc1Cl)C(=O)NC(N)=O	409235006	YKPNYTAQQCXSSR-CLTKARDFSA-N	294.654	1.350	50	40	CDGB	
CCCC(=O)NNC(=S)Nc1cccc(OC)c1	6389149	ZODRLGQNNDSXLZ-UHFFFAOYSA-N	267.354	1.813	50	40	CDGB	
CCCCOc1ccc(CC(=O)NNC(C)=O)cc1	26807543	BBTGGKKLDPBCPZ-UHFFFAOYSA-N	264.325	1.575	50	40	CDGB	
Cc1cc(Cl)cc(Br)c1OCC(=O)NN	216907291	DEZMLVWYPYOSPD-UHFFFAOYSA-N	293.548	1.780	50	40	CDGB	
CCN(C[C@H]1CCCCN1C(=O)CCl)C(C)=O	83320880	SQZIJROAGDWPTH-LLVKDONJSA-N	260.765	1.475	50	40	CDGB	
O=C(CCn1cnc2ccccc21)N/N=C/c1ccccn1	5296130	VIYJQZGSQPZJLL-YBFXNURJSA-N	293.330	1.972	50	40	CDGB	
COC(=O)/C(C#N)=C/c1ccc(OC)c(OC)c1OC	258132	IGQXGOPKELYXPM-JXMROGBWSA-N	277.276	1.792	50	40	CDGB	
C#CCOc1ccc(/C=C(/C#N)C(N)=S)cc1OC	6735890	GSJVFHATTLNUGV-XFFZJAGNSA-N	272.329	1.900	50	40	CDGB	
CCn1c(=O)c(/C(C)=N/NC(N)=O)c(O)c2ccccc21	101160114	REWOFMCCMQXRCM-LZYBPNLTSA-N	288.307	1.119	50	40	CDGB	
C/C=C\C1=C(Cl)C(=O)[C@@H](Cl)[C@]1(O)C(=O)OC	8628524	VFXXEEUGYINLKM-WXBDLOEDSA-N	265.092	1.150	50	40	CDGB	
C[C@H]1C[C@H]1C(=O)N/N=c1/sc2ccccc2n1C	102805598	KEJHPUOINPJVTI-TZZZHNBVSA-N	261.350	1.828	50	40	CDGB	
CCCC(CCC)=NNC(=O)C(=O)NC[C@@H]1CCCO1	59434326	QYOXXMLQNJUCPO-LBPRGKRZSA-N	283.372	1.354	50	40	CDGB	
Cc1ccc(S(=O)(=O)NNC(=O)c2ccccc2)cc1	1715492	WUDQPNOXTYTCJF-UHFFFAOYSA-N	290.344	1.618	50	40	CDGB	
CC1=C(C#N)C(=O)N(Cc2ccccc2)C(=O)/C1=C\O	100944466	ANAVYUPLRRYLMU-LCYFTJDESA-N	268.272	1.837	50	40	CDGB	
C/C(=N/NC(=O)c1ccncc1)c1ccc(N)cc1	41413	BLINGJUSNNLPEX-YVLHZVERSA-N	254.293	1.818	50	40	CDGB	
O=C(CCl)N1CCC(C(=O)N2CCCCC2)CC1	68583531	GDTRQGLQEYJMMM-UHFFFAOYSA-N	272.776	1.476	50	40	CDGB	in-vitro
N#C/C(=C\c1cc(Br)cs1)C(N)=O	2843419	NLTGNRLHKJDXSK-ORCRQEGFSA-N	257.112	1.903	50	40	CDGB	
NC(N)=NNC(=O)N(c1ccccc1)c1ccccc1	6228838	QLXOHIUDKNRVBZ-UHFFFAOYSA-N	269.308	1.723	50	40	CDGB	in-vivo
O=C(CCl)N1CCN(C(=O)c2ccsc2)CC1	37833708	LVXNFGOPSRRQDO-UHFFFAOYSA-N	272.757	1.271	50	40	CDGB	
CCCCOC(=S)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl	40167629	KFCXDAWOQJHYES-JGVFFNPUSA-N	285.818	1.082	50	40	CDGB	
O=C(CSc1ccncc1)NNC(=O)c1ccccc1	47465154	PUSKYYLYASCTOS-UHFFFAOYSA-N	287.344	1.635	50	40	CDGB	
Cc1nn(C)c(F)c1/C=N/NC(=O)c1n[nH]cc1Cl	252482363	DDUGTZHNDFLVCS-QLKAYGNNSA-N	284.682	1.008	50	40	CDGB	
O=[N+]([O-])c1ccc([S@](=O)CCCl)c([N+](=O)[O-])c1	5784816	HTYNGAPVKVYOCO-KRWDZBQOSA-N	278.673	1.849	50	40	CDGB	
C/C(=N/NC(=O)c1cc(C)n[nH]1)c1cccc([N+](=O)[O-])c1	13647462	ZLILYABRUIQIJH-DHDCSXOGSA-N	287.279	1.780	50	40	CDGB	
N#Cc1ccc(C(=O)NNC(=O)c2ccncc2)cc1	120969	PVEHDRKLAUIURG-UHFFFAOYSA-N	266.260	1.028	50	40	CDGB	
Cc1[nH]nc(O)c1CC(=O)N/N=C/c1ccc(Cl)cc1	229909	CDPMXKRFZOXZIP-VIZOYTHASA-N	292.726	1.770	50	40	CDGB	
CC(C)(C)NC(=O)C(=O)NN=C1CCCCCC1	4832436	DDLGYAWSNHGLKX-UHFFFAOYSA-N	253.346	1.728	50	40	CDGB	
COC(=O)c1ccc(/C=C(/C#N)C(=O)NC(C)C)cc1	6827563	LTFQFWJOUCVIIU-JYRVWZFOSA-N	272.304	1.905	50	40	CDGB	
C[C@H](Oc1ccccc1)C(=O)NNC(=O)c1cccnc1	333513	GOYGEFRCHXZBBW-NSHDSACASA-N	285.303	1.310	50	40	CDGB	
Cc1ccc(C(=O)NNc2ncnc3c2cnn3C)cc1	535405	LOEMHCYCMMKMIQ-UHFFFAOYSA-N	282.307	1.429	50	40	CDGB	
COc1cc(/C=N/NC(=O)CC(C)C)ccc1O	3158753	FNVRGKMEGQJHGG-RIYZIHGNSA-N	250.298	1.897	50	40	CDGB	
COc1cc(Cl)ccc1C(=O)NNc1ncccn1	49376538	RDLNVNCDBLDGAI-UHFFFAOYSA-N	278.699	1.896	50	40	CDGB	
O=C(CC1CCCCC1)NNC(=O)c1cnccn1	4553344	DZVUSCVDWIIRQQ-UHFFFAOYSA-N	262.313	1.208	50	40	CDGB	
CCC(=O)C1=NN(c2ccccc2)C(N)=C(C#N)C1	68755766	HHAWHJYOHCAFNO-UHFFFAOYSA-N	254.293	1.926	50	40	CDGB	
N#CC(C#N)=C(N)[C@@]1(C#N)[C@@H](c2ccccc2)C1(C#N)C#N	66088260	NSPBUAORZVCLAY-XJKSGUPXSA-N	284.282	1.587	50	40	CDGB	
CS(=O)(=O)[C@H](Cl)C(=O)c1cccc([N+](=O)[O-])c1	96517759	VDKXDMVSWQQXGC-VIFPVBQESA-N	277.685	1.387	50	40	CDGB	
O=C1OC(=O)[C@H]2CC3=C(C[C@H]12)Nc1ccccc1N3	100013752	NFDDMCWCJVJCQI-YUMQZZPRSA-N	256.261	1.845	50	40	CDGB	
Cn1nccc1/C=C(\C#N)S(=O)(=O)c1ccccc1	621618	UMLHPXCDAOMKEO-UKTHLTGXSA-N	273.317	1.758	50	40	CDGB	
O=C(NCc1noc(CCl)n1)c1ccccc1	12760910	VISWIRVPZSVLRW-UHFFFAOYSA-N	251.673	1.738	50	40	CDGB	
O=C(CC1(C(=O)O)CCCC1)NNC(=O)c1ccccc1	13255537	LQMPPHYVBVKAQD-UHFFFAOYSA-N	290.319	1.483	50	40	CDGB	
C=C(C#N)[C@@](O)(c1ncc(Cl)n1C)C(F)(F)F	8718100	ZMTVGKXRRYJOPR-MRVPVSSYSA-N	265.622	1.903	50	40	CDGB	
C/C(=N/NC(=O)c1cc(C)n[nH]1)c1cccc(O)c1	13940947	YNPKKABXPLOXBA-DHDCSXOGSA-N	258.281	1.578	50	40	CDGB	
NNC(=O)[C@@H]1CN(C(=O)c2ccccc2)c2ccccc2O1	225329607	OBTBDSBOJLUCDB-AWEZNQCLSA-N	297.314	1.084	50	40	CDGB	
NNC(=O)c1cc(C(F)(F)F)nc2ccccc12	85221635	NXIBPYSMTAAEDI-UHFFFAOYSA-N	255.199	1.857	50	40	CDGB	
C[C@H](Br)C(=O)NC[C@H](O)c1ccccc1F	95097912	KBNZQKMZGOWDCT-XVKPBYJWSA-N	290.132	1.759	50	40	CDGB	
C/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)c1cccs1	5895742	VRDXARCJEGBELG-KPKJPENVSA-N	294.296	1.054	50	40	CDGB	
Cc1cn(CC(=O)NNc2ncccn2)c2ccccc12	50560206	UVDOVLFAPWSLKI-UHFFFAOYSA-N	281.319	1.883	50	40	CDGB	
O=C(CN1C(=O)c2ccccc2C1=O)OCCCl	3065102	PQSVWLRTKAZACU-UHFFFAOYSA-N	267.668	1.065	50	40	CDGB	
N#C/C(=C\[C@H]1CC=CCC1)C(=O)N[C@H]1CCS(=O)(=O)C1	16732822	RFPBALMBMLPJTC-OVJSSFAUSA-N	294.376	1.096	50	40	CDGB	
Cc1nn(-c2ccccc2)c2sc(C(=O)NN)cc12	381098	KAPHAAYBSSUVAH-UHFFFAOYSA-N	272.333	1.999	50	40	CDGB	
CC[C@H](C)NC(=O)C(=O)N/N=C/c1ccc(Cl)cc1	7782183	MCJJEPQSBWZVDB-HVIDBACLSA-N	281.743	1.705	50	40	CDGB	
Cc1cccn(C(=O)CCl)/c1=N/C(=O)CCl	100375628	IDSQJCGLNOLXCN-JLHYYAGUSA-N	261.108	1.342	50	40	CDGB	
O=C(NNC(=S)N[C@H]1C[C@H]2CC[C@H]1C2)NC1CC1	108344979	SKKWVSCCNYMMIE-NRPADANISA-N	268.386	1.016	50	40	CDGB	
Cc1ccc(-c2n[nH]cc2/C=C(\C#N)C(N)=O)cc1	6628457	YJVLWAMPKZJNLG-IZZDOVSWSA-N	252.277	1.777	50	40	CDGB	
CC(C)CC(=O)NNC(=O)CN1CCCc2ccccc21	8029568	BLIKZHSYWNOFEX-UHFFFAOYSA-N	289.379	1.633	50	40	CDGB	
C=CCc1cccc(/C=N/NC(=O)C[n+]2ccccc2)c1O	2705197	QKCAVRSDJFTXLT-UHFFFAOYSA-O	296.350	1.559	50	40	CDGB	
COc1cc(/C(C)=N\NC(=O)c2ccccn2)ccc1O	4889256	HFYOUACLVWIGFH-YVLHZVERSA-N	285.303	1.950	50	40	CDGB	
CCOC(=O)NN(C(=O)OCC)C(C)(C)C(C)=O	1586688	CSNLNJRGYYDTIE-UHFFFAOYSA-N	260.290	1.474	50	40	CDGB	
CC(C)(C)OC(=O)NCCCC[C@@H]1NC(=O)OC1=O	59715439	GJVYOGAZTXVNTR-QMMMGPOBSA-N	272.301	1.316	50	40	CDGB	
CC1(C)C[C@@]2(C)NC(=C(C#N)C#N)[C@@]1(C#N)C(C#N)=C2N	104831939	VAVCSOCUULOBGV-HUUCEWRRSA-N	278.319	1.326	50	40	CDGB	
N#C/C(C(=O)Nc1ccccc1)=C(\N)N1CCCC1	104313091	BPQAXTCWIFZQIB-SEYXRHQNSA-N	256.309	1.415	50	40	CDGB	
Cc1occc1C(=O)NNC(=O)[C@H]1CC=CC[C@H]1C(=O)O	2776091	QSRDMYFOUOKIQB-WDEREUQCSA-N	292.291	1.016	50	40	CDGB	
O=C(N/N=C\c1c(F)cccc1Cl)C(=O)N1CCCC1	23410797	JMJVBVCDGNTWON-PXNMLYILSA-N	297.717	1.552	50	40	CDGB	
CCN1CCC(=NNC(=O)[C@@H](O)c2ccccc2)CC1	55074187	NRTUSTJIEWYTHL-AWEZNQCLSA-N	275.352	1.308	50	40	CDGB	
CNC(=S)NNC(=O)[C@@H](C)Oc1ccc(Cl)cc1	4344226	JDLZCEUYNYHEBA-SSDOTTSWSA-N	287.772	1.232	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)CC2(C)OCCCO2)o1	408719406	MGDUPCGHFGQUHK-NTEUORMPSA-N	266.297	1.581	50	40	CDGB	
CC(=O)NCCc1ccc(C(=O)CCl)cc1F	32627437	GCECXBQQNDAQDR-UHFFFAOYSA-N	257.692	1.926	50	40	CDGB	
CC1(C)[C@]2(C(=O)O)CC[C@@]1(CO)[C@@H]2Br	225516031	BUENEWIZQLXVKL-WQGWLQIFSA-N	263.131	1.633	50	40	CDGB	
COC(=O)C1=C(CCl)NC(=O)N[C@H]1c1ccco1	96515885	BUJYKKPLLUBWKR-VIFPVBQESA-N	270.672	1.299	50	40	CDGB	
N#C/C(=C\c1ccccc1)C(=O)NC[C@@H]1CCCO1	3253120	CRIJCIUXQNALSR-SSUFTNFISA-N	256.305	1.889	50	40	CDGB	
N#C/C(=C\c1cccnc1)C(=O)NCc1ccco1	241832	FKWHNEOSIPNIBT-KPKJPENVSA-N	253.261	1.898	50	40	CDGB	
CCC(=O)[C@@H](Cl)CNS(=O)(=O)c1ccc(C)cc1	3852346	VQVFOPCKZOHTSC-NSHDSACASA-N	289.784	1.860	50	40	CDGB	
C/C(=N\NC(=O)NC[C@H]1CCCO1)c1c(C)nn(C)c1C	96032815	NWFKOQZHZOPSBQ-GFQQVXNGSA-N	293.371	1.239	50	40	CDGB	
COC(=O)C1=C(CCl)NC(=O)N[C@H]1c1cccc(F)c1	57509389	WUMKLOIJGPBYTQ-NSHDSACASA-N	298.701	1.846	50	40	CDGB	
NNC(=O)c1nc(N)sc1-c1ccc(F)cc1	3883638	VDYZWYKSVYFAQU-UHFFFAOYSA-N	252.274	1.135	50	40	CDGB	
C/C(Cc1ccccc1)=N/NC(=O)c1nonc1N	4844139	WYJKTXWGJAJDAO-ZSOIEALJSA-N	259.269	1.000	50	40	CDGB	
CC(C)(C)OC(=O)N1CC[C@H](NC(=O)CCl)C1	79392437	YNQPVKUFUAKAJC-QMMMGPOBSA-N	262.737	1.351	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)c2cn3ccncc3n2)cc1	43761216	PSFCZYAXOOCGJC-CAOOACKPSA-N	279.303	1.802	50	40	CDGB	
O=C(CCl)NNC(=O)c1cccc2ccccc12	163473	XYQTTXGBIIUAIZ-UHFFFAOYSA-N	262.696	1.840	50	40	CDGB	
O=S(=O)(O)C[C@H](Br)CBr	100061776	ZXHPKIXAVBNFSP-GSVOUGTGSA-N	281.953	1.033	50	40	CDGB	
Cc1ccnn1CC(=O)N/N=C/c1cccc(O)c1	139062	HJPVWKZRILFRBJ-RIYZIHGNSA-N	258.281	1.047	50	40	CDGB	
O=C(NNC(=O)c1cccs1)c1cccc(O)c1	4713799	ZHQGMOAUNVZWQH-UHFFFAOYSA-N	262.290	1.529	50	40	CDGB	
C[C@H](NC(=O)C(=O)N/N=C/c1cccnc1)c1ccccc1	59516130	VOYPMRBALAFWBN-HWQJWEFDSA-N	296.330	1.409	50	40	CDGB	
COc1ccc([C@@H]2CC(=O)NC(S)=C2C#N)cc1	501177	SXXXBIRWBOWAMW-JTQLQIEISA-N	260.318	1.964	50	40	CDGB	
CCCN(C(=O)[C@@H](C)Cl)[C@@H]1CCS(=O)(=O)C1	12480149	BBDODAQQVBHFNW-RKDXNWHRSA-N	267.778	1.039	50	40	CDGB	in-vitro
O=C1Nc2ccccc2/C1=N/NC(=O)[C@@H]1C[C@@H]2CC[C@@H]1C2	100580246	VLOVJSOEYOLNPY-CKYFFXLPSA-N	283.331	1.895	50	40	CDGB	
CNP(=O)(NC)NC(=O)C(Cl)(Cl)Cl	100747036	BPJLRLULZDDSSH-UHFFFAOYSA-N	268.468	1.020	50	40	CDGB	
O=C(NNc1ncccn1)[C@H]1C[C@H]1c1ccc(F)cc1	44716829	KVGANSKPMOWKLO-RYUDHWBXSA-N	272.283	1.863	50	40	CDGB	
O=C(NNC1=C(C(=O)C(F)(F)F)CCC1)c1ccncc1	4713208	SPCCTFNQBGZVSG-UHFFFAOYSA-N	299.252	1.885	50	40	CDGB	
Cc1cc(C(=O)NNC(=O)c2cccc(O)c2)c(C)o1	6970360	PKBXJHOSNKQTLO-UHFFFAOYSA-N	274.276	1.677	50	40	CDGB	
COc1cccc(CC(=O)NNC(=O)c2ccccn2)c1	9049924	VSXKWJSQEOTQAN-UHFFFAOYSA-N	285.303	1.094	50	40	CDGB	
O=C(CCl)N1CCC(C(=O)N2CCCCCC2)CC1	62146592	MTGHNEJOAHCQBK-UHFFFAOYSA-N	286.803	1.866	50	40	CDGB	in-vitro
O=C(Cc1cc(O)n[nH]1)N/N=C/C=C\c1ccccc1	5888175	FYVVJTZSEOXUIW-ORWRBEDVSA-N	270.292	1.473	50	40	CDGB	
CCOc1c(Cl)cc(Br)cc1B(O)O	169995412	CBQUBIYNGMJEAW-UHFFFAOYSA-N	279.326	1.181	50	40	CDGB	
COc1c(C(=O)NN)cc(C)c(C)c1Br	57340062	RMUMMDWHOSWXPJ-UHFFFAOYSA-N	273.130	1.678	50	40	CDGB	
O=C(N/N=C/c1ccc(N2CCOCC2)cc1)C1CC1	3210754	RLSRCVDTPCBSRR-LFIBNONCSA-N	273.336	1.383	50	40	CDGB	
CC(=O)OCC(=O)C(C#N)=C1N(C)c2ccccc2N1C	28125928	YONGPBRDOLECCZ-UHFFFAOYSA-N	285.303	1.440	50	40	CDGB	
CCOC(=O)C1=C(CBr)NC(=O)N[C@H]1CC	3886984	GTQZYHMJIKWHSW-LURJTMIESA-N	291.145	1.290	50	40	CDGB	
C/C(=N\NC(=O)c1ccn[nH]1)c1cccc([N+](=O)[O-])c1	5289520	JWNGXPLFJIMTRN-RIYZIHGNSA-N	273.252	1.472	50	40	CDGB	
CCNC(=S)NNC(=O)[C@H](C)Oc1ccccc1C	6655174	UTTWJPSESPPMGP-JTQLQIEISA-N	281.381	1.278	50	40	CDGB	
CCCC(=O)NNC(=O)CCC(=O)Nc1ccccc1	5614651	VTGHRWQWDJUCGI-UHFFFAOYSA-N	277.324	1.353	50	40	CDGB	
CNC(=S)NNC(=O)c1csc2c1CCCC2	6734733	MJHFAVJKXLQIBY-UHFFFAOYSA-N	269.395	1.366	50	40	CDGB	
NNC(=O)Cc1nnc(-c2cccc(Br)c2)o1	67172668	SWKHKZLAEGHQGP-UHFFFAOYSA-N	297.112	1.032	50	40	CDGB	
CN(C)c1ccc(/C=N/NC(=O)c2ccccc2N)o1	408727343	FAVYIZOALUYGBI-CXUHLZMHSA-N	272.308	1.692	50	40	CDGB	
CCNC(=O)/C(C#N)=C/c1ccccc1OCC#N	408818656	OITOAUUKBYLEMI-FMIVXFBMSA-N	255.277	1.632	50	40	CDGB	
CCN(C[C@H]1CCCN(C(=O)CCl)C1)C(C)=O	83320883	ZCZPDIPLVFJRPR-LLVKDONJSA-N	260.765	1.332	50	40	CDGB	
CNS(=O)(=O)c1cccc(CBr)c1	95075998	DGCRGKVPWCSRKW-UHFFFAOYSA-N	264.144	1.490	50	40	CDGB	
CC(C)(C)OC(=O)c1cc(F)c(B(O)O)cc1Cl	2239473232	IQCTZTKLYDVUDA-UHFFFAOYSA-N	274.484	1.114	50	40	CDGB	
CC1(C)NC(=O)N(CCN(CCCl)CCCl)C1=O	1692915	CCMGQDJLKOMXQE-UHFFFAOYSA-N	296.198	1.096	50	40	CDGB	
CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NN)CC1	22124579	JLFKNBBGFDJFBK-UHFFFAOYSA-N	278.312	1.435	50	40	CDGB	
COc1ccc(OC)c([C@H]2Nc3ncnn3C(N)=C2C#N)c1	18199191	WNSJINFABCVRID-GFCCVEGCSA-N	298.306	1.113	50	40	CDGB	
N#CC1=C(N)n2ncnc2N[C@@H]1c1ccccc1F	18199169	QZVAFNRWDXVUDN-SNVBAGLBSA-N	256.244	1.235	50	40	CDGB	
O=C1NC(=O)c2c(CCCBr)cccc21	68604997	OQMOVLOOIDNTQX-UHFFFAOYSA-N	268.110	1.898	50	40	CDGB	
NNC(=O)c1ccc2nc3c(nc2c1)[C@H]1CC[C@H]3C1	217621924	RELUEYMVZKKWIF-YUMQZZPRSA-N	254.293	1.598	50	40	CDGB	
CC(C)/C=C(\C#N)C(=O)N1CC[C@H](O)[C@]2(CCCO2)C1	585290371	VIKUALLAJFBDGM-RKIJOGDYSA-N	278.352	1.235	50	40	CDGB	
COc1ccc(O)c(/C=N/NC(=O)c2ccccc2O)c1	254032	QFEJLWCLQWGNOQ-CXUHLZMHSA-N	286.287	1.870	50	40	CDGB	
Cc1nn(-c2ccccc2)c(O)c1CNC(=O)CCl	100288484	CKYQJKIVTHBSCY-UHFFFAOYSA-N	279.727	1.741	50	40	CDGB	
Cc1ccccc1C(=O)NNC(=O)c1cccc(O)c1	69800	JAQGMFQPYCZCAZ-UHFFFAOYSA-N	270.288	1.775	50	40	CDGB	
Cc1cc(C(=O)NNC(=O)c2ccccc2Cl)no1	60389670	VFGXYSJERHWSBE-UHFFFAOYSA-N	279.683	1.711	50	40	CDGB	
O=[S@](c1ccccc1O)[S@](=O)c1ccccc1O	4411064	LIAWNNIXDQVCJS-QZTJIDSGSA-N	282.342	1.928	50	40	CDGB	
O=C(NNC(=O)[C@H]1CCCC[C@H]1C(=O)O)c1cccs1	358758	DBRWFJAGJJIIRW-DTWKUNHWSA-N	296.348	1.400	50	40	CDGB	
COc1ccc(CN/C=N\C(C#N)=C(\N)C#N)cc1OC	104310555	NQZKMLVSOQVUEJ-VAWYXSNFSA-N	285.307	1.039	50	40	CDGB	
C[C@@]12CC[C@H](C(=O)C1=O)[C@@]2(C)CI	100319137	ZPBSWQHYGYNOFZ-BDODKLCJSA-N	292.116	1.996	50	40	CDGB	
COCCNC(=O)C(=O)NN=C1CCC(C(C)(C)C)CC1	59435580	DDVQKQOVYZJJGM-UHFFFAOYSA-N	297.399	1.458	50	40	CDGB	
Cc1noc2nc(-c3ccco3)cc(C(=O)NN)c12	12394850	VETLIWUXWNKKAC-UHFFFAOYSA-N	258.237	1.395	50	40	CDGB	
ClCCOC[C@H]1CO[C@@H]([C@@H]2CC[C@H]3O[C@@H]3C2)O1	100934428	UOABVMCSUDYSAN-IYKVGLELSA-N	262.733	1.551	50	40	CDGB	
O=C(CNc1ccc2c(c1)OCO2)N/N=C/c1ccccc1	408725327	HFQLKZWWEPUBPT-GIJQJNRQSA-N	297.314	1.978	50	40	CDGB	
C[S@@](=O)Cc1cccc(C(=O)NNc2ncccn2)c1	44716724	XKBMHKLCIWYOOY-FQEVSTJZSA-N	290.348	1.112	50	40	CDGB	
O=C(Cl)c1ccc(S(=O)(=O)NC2CC2)cc1	8764104	KDOSAEAUERWPIJ-UHFFFAOYSA-N	259.714	1.506	50	40	CDGB	
O=C(NCc1ccccc1)C(=O)N/N=C/c1ccc(F)cc1	5603224	RAFNDVNKWYYHPF-YBFXNURJSA-N	299.305	1.592	50	40	CDGB	
O=C(N/N=C/c1ccc(F)c([N+](=O)[O-])c1)c1ccccn1	4771100	UERJIIZEACPFEM-LZYBPNLTSA-N	288.238	1.893	50	40	CDGB	
C[C@@H]1C[C@H]1C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1	17329880	VBJPNIMMUINODV-GMSGAONNSA-N	263.253	1.012	50	40	CDGB	
C/C(=N\NC(=O)c1cccnc1)c1cc(O)ccc1O	101956116	OKKVSWCQIQNTPK-CXUHLZMHSA-N	271.276	1.647	50	40	CDGB	
O=C(N/N=C/c1ccc(F)cc1)C(=O)NC1CCCCC1	59386573	RGMAGSZOSYBDAK-LICLKQGHSA-N	291.326	1.725	50	40	CDGB	
Cc1cc(C)n2nc(/C(C#N)=C/N(C)C)c(C#N)c2n1	3069887	YAUXQWPJOVNJOH-DHZHZOJOSA-N	266.308	1.644	50	40	CDGB	
O=C(CN1CCOCC1)NN=C1CCCCCC1	25844037	YMBZEAPTRYYNPU-UHFFFAOYSA-N	253.346	1.145	50	40	CDGB	
O=C(N/N=C\c1cccnc1)c1n[nH]c2c1CCCC2	33089292	LTGOZTIYPADWPG-SXGWCWSVSA-N	269.308	1.447	50	40	CDGB	
COc1ccc(N2C[C@H](C(=O)Cl)CC2=O)c(OC)c1	45952916	PIVWCFDVMJZMRR-MRVPVSSYSA-N	283.711	1.822	50	40	CDGB	
Cc1cc(SCC(=O)NN)nc2c(C)cccc12	98087203	NLKISSXADRUPPQ-UHFFFAOYSA-N	261.350	1.934	50	40	CDGB	
O=C(/C=C/NNC(=O)c1ccncc1)c1ccccc1	3156001	KCWGJGAZCIHFQI-DHZHZOJOSA-N	267.288	1.713	50	40	CDGB	
COC(=O)N/N=C(\C)c1cc(OC)c(OC)cc1OC	12350270	VAIJVFUVFQYEOF-RIYZIHGNSA-N	282.296	1.792	50	40	CDGB	
CCOC(=O)/C(=N\Nc1ccccc1F)C(=O)CCl	16711630	KFHRGDAUMSWMHD-WJDWOHSUSA-N	286.690	1.965	50	40	CDGB	
COc1cc(/C=C(\C#N)C(N)=O)ccc1OC(F)F	6209239	QHOVKWPRVBGSKS-XBXARRHUSA-N	268.219	1.689	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)C[n+]2ccccc2)cc1	2705191	RIKFZHWGGSVZBW-LFIBNONCSA-O	254.313	1.433	50	40	CDGB	
COc1ccc(C(=O)NNC(=O)c2cccc(F)c2)cc1	289928	JYPQZJISGHVCHP-UHFFFAOYSA-N	288.278	1.909	50	40	CDGB	
CCCc1nn(C)c2c1[C@H](c1ccncc1)C(C#N)=C(N)O2	545642	XKZYLKCRRDMRMP-CYBMUJFWSA-N	295.346	1.986	50	40	CDGB	
COc1ccc(S(=O)(=O)NCCCCl)cc1	2025942	APKWSNWQJWVVKU-UHFFFAOYSA-N	263.746	1.602	50	40	CDGB	
O=C(CNC(=O)c1ccccc1F)N/N=C/c1ccco1	2283408	MAWIZQPYEAVHAZ-CAOOACKPSA-N	289.266	1.299	50	40	CDGB	
N#C/C(=C/C=C/c1ccccc1[N+](=O)[O-])C(=O)NC(N)=O	409232923	CGZKWFLGVBMGMW-IYNMRSRQSA-N	286.247	1.253	50	40	CDGB	
O=CNc1cc([C@H](O)CBr)ccc1O	96191182	CZMQCDDCFVUMNV-SECBINFHSA-N	260.087	1.389	50	40	CDGB	
C[C@H](N[C@H](O)c1ccccc1)C(=O)N/N=C/c1ccco1	6182812	JMVOPZBTKJXTDW-DKHLVBECSA-N	287.319	1.399	50	40	CDGB	
COc1ccccc1NC(=O)C(=O)N/N=C/c1ccccn1	5515144	NWQKXZAPJLRQJG-LICLKQGHSA-N	298.302	1.179	50	40	CDGB	
CCOC(=O)[C@@H](CCC(=O)OC)C(=O)CBr	82238040	NLHDKCOHNOMLSA-ZETCQYMHSA-N	295.129	1.083	50	40	CDGB	
IC[C@@H]1C[n+]2ccccc2O1	286918	KUDRPUYETIEQAZ-SSDOTTSWSA-N	262.070	1.170	50	40	CDGB	
CC(=O)N/N=C/c1cccn1-c1ccc(C(=O)O)cc1	571794	OLUVRMGLKZSTSW-OQLLNIDSSA-N	271.276	1.646	50	40	CDGB	
CCNC(=S)NNC(=O)c1ccc(/N=N\N(C)C)cc1	104185789	LQYYQRVVXGXCRW-VKAVYKQESA-N	294.384	1.376	50	40	CDGB	
COC(=O)[C@@H](NC(=O)Oc1ccc([N+](=O)[O-])cc1)C(C)C	59126532	HMDFMFXSUVWFSQ-NSHDSACASA-N	296.279	1.881	50	40	CDGB	in-vitro
O=c1c2cc(Br)ccc2nnn1CCl	14987919	PQFCMVAPVDUECI-UHFFFAOYSA-N	274.505	1.750	50	40	CDGB	
CCOC(=O)c1cnn2c(O)cc(CCl)nc12	32628079	JSHHLXLCSOBACF-UHFFFAOYSA-N	255.661	1.350	50	40	CDGB	
Cc1ccc(-c2ccc(C(=O)NN)o2)cc1[N+](=O)[O-]	73640270	NQPGFWLVMPNJJF-UHFFFAOYSA-N	261.237	1.767	50	40	CDGB	
NNC(=O)C/C=N\OCc1ccc(Cl)cc1Cl	12956385	IEEURBSZZPQMST-CPSFFCFKSA-N	276.123	1.876	50	40	CDGB	
O=C(/C=C/c1cccs1)NNC(=O)c1ccco1	8355245	NGMIMMPBMPIXCJ-AATRIKPKSA-N	262.290	1.816	50	40	CDGB	
NC(=S)NNC(=O)Cc1cccc2ccccc12	15423287	FNLMNXUJEGMDTO-UHFFFAOYSA-N	259.334	1.247	50	40	CDGB	
O=C(NNC(=O)c1cccs1)c1ccc(O)c(O)c1	320236	ILHXPFWQDKHTRD-UHFFFAOYSA-N	278.289	1.234	50	40	CDGB	
Cn1nccc1C(=O)N/N=C/c1ccccc1[N+](=O)[O-]	508351	NQTWYHFMDIQHNF-MDWZMJQESA-N	273.252	1.092	50	40	CDGB	
CNC(=O)/C(C#N)=C\c1ccc(O[C@H](C)C(=O)O)cc1	59248120	GTORLCPUZWELSW-MDXIRLPMSA-N	274.276	1.191	50	40	CDGB	
Cc1ccc(C(=O)N/N=C2\C(=O)N(C)c3ccccc32)cn1	102807377	PNAIOHNSGRISPU-JXAWBTAJSA-N	294.314	1.501	50	40	CDGB	
CCn1c(NNC(=O)CC(C)C)nc2ccccc2c1=O	11156502	GLIPTMOLMDWXDZ-UHFFFAOYSA-N	288.351	1.906	50	40	CDGB	
CC1=NN(c2ccccc2)C(=O)[C@H]1C=C(C#N)C#N	408740809	MTSLEZQGLRQPPP-ZDUSSCGKSA-N	250.261	1.999	50	40	CDGB	
CNC(=S)NNC(=O)[C@H](C)Oc1ccc(C)cc1C	6922424	WTFNPKGDDMRTOK-JTQLQIEISA-N	281.381	1.196	50	40	CDGB	
CO[C@H]1CN(C(=O)/C(C#N)=C/C(C)C)CC[C@@]12CCCO2	585289244	GOJMXHFVKOFPDG-OOFRTQJVSA-N	292.379	1.889	50	40	CDGB	
CCCCCCCOc1ccc(B(O)O)c(F)c1F	169806891	YRNVGZHHONVNLO-UHFFFAOYSA-N	272.100	1.994	50	40	CDGB	
CCn1cc(/C=N\NC(=O)c2ccc3c(c2)OCO3)cn1	32573581	JCUKMVJJKMVCAF-UUASQNMZSA-N	286.291	1.396	50	40	CDGB	
C/C(=C(\C#N)C(=O)NCCc1ccccn1)N(C)C	2289841	UVAYHUOOBJSPDR-QBFSEMIESA-N	258.325	1.099	50	40	CDGB	
Cn1cccc1/C=N/NC(=O)[C@H](C#N)c1ccccc1	409197021	UAZZSOLDEGDZGL-SWEABUAFSA-N	266.304	1.783	50	40	CDGB	
CCNC(=S)NNC(=O)c1ccc(C(C)C)cc1	6401362	YCOLFQXKFCPZCE-UHFFFAOYSA-N	265.382	1.939	50	40	CDGB	
CNC(=S)NNC(=O)c1csc2c1CC[C@@H](C)C2	6764112	PCDWHQHHBYXLIY-SSDOTTSWSA-N	283.422	1.612	50	40	CDGB	
Cc1cc(/C=N/NC(=O)[C@@H]2COc3ccccc3O2)c(C)[nH]1	7279086	HXCYIWQLNCHZBX-IWAJPKQASA-N	299.330	1.922	50	40	CDGB	
Cc1cccc(/C=C(/C#N)c2nc(N)nc(N(C)C)n2)c1	96021619	XCOARQWAVRMTTN-WQLSENKSSA-N	280.335	1.892	50	40	CDGB	
Cc1cc(C)c(/C=N/NC(=O)c2nonc2N)cc1C	408720735	XSRBUPILFCHOHX-GIDUJCDVSA-N	273.296	1.341	50	40	CDGB	
CCn1ncc(/C=N/NC(=O)c2ccccc2O)c1F	252480040	BSOOEIIQLOMSGF-VIZOYTHASA-N	276.271	1.512	50	40	CDGB	
O=C(N/N=C/c1ccc(N2CCOCC2)o1)c1ccccc1	219403	ZEIHADQQJAKDCC-SFQUDFHCSA-N	299.330	1.880	50	40	CDGB	
O=C(CBr)Nc1ccccc1[N+](=O)[O-]	4404163	MDQWPKGGEFPESZ-UHFFFAOYSA-N	259.059	1.928	50	40	CDGB	
C/C(N)=C(\C#N)C(=O)COC(=O)CC1CCCC1	102351492	DRDOOPUNEFQGGB-LUAWRHEFSA-N	250.298	1.435	50	40	CDGB	
COCCNC(=O)C(=O)N/N=C/c1ccc(C(C)C)cc1	3059912	RNKBEUDTMOQXJE-LICLKQGHSA-N	291.351	1.023	50	40	CDGB	
CC1=NNC(=O)[C@@H]1CC(=O)N/N=C/C=C/c1ccccc1	100151654	OWNCPXFPECSBMU-HUBOCSHCSA-N	284.319	1.314	50	40	CDGB	
Cc1cc(C(=O)N/N=C/c2ccc(O)c(O)c2O)c(C)o1	3232404	WKCDKJFPERWGRA-GIDUJCDVSA-N	290.275	1.777	50	40	CDGB	
O=C(CCn1cnc2ccccc21)N/N=C\c1ccncc1	32679256	CRIWSLPSQXLUNG-ODLFYWEKSA-N	293.330	1.972	50	40	CDGB	
Cn1c(=O)n(C)c2cc(NC(=O)CCCl)ccc21	96295119	NGSDHKOBXQENBV-UHFFFAOYSA-N	267.716	1.444	50	40	CDGB	
Nc1nnc(CC(=O)N/N=C/c2ccccc2Cl)s1	59483	KRQPWMNNVMDGES-MKMNVTDBSA-N	295.755	1.467	50	40	CDGB	
Cc1ccc(O)c(/C=N/NC(=O)[C@@H](O)c2ccccc2)c1	222631	BDVFYLYPURBJGB-ADFUCPMPSA-N	284.315	1.884	50	40	CDGB	
COc1ccc(O)c(/C=N\NC(=O)c2cccnc2)c1	103388807	ZMEAVUOVFKUQMN-SXGWCWSVSA-N	271.276	1.560	50	40	CDGB	
Cc1cc(C(=O)NNC(=O)NCc2ccco2)c(C)o1	48324612	HPWIWHXLFHGQNK-UHFFFAOYSA-N	277.280	1.634	50	40	CDGB	
Cc1nc(CC(C)C)sc1C(=O)NNC(=O)C1CC1	65553539	ISUYPXMCIRUGJJ-UHFFFAOYSA-N	281.381	1.821	50	40	CDGB	
CC(=O)Nc1ccc(/C=C(\C#N)c2nc(N)nc(N)n2)cc1	40088375	QKGXQFCQAMRONK-UXBLZVDNSA-N	295.306	1.059	50	40	CDGB	
O=C(Cn1nnc2ccccc21)N/N=C/c1ccccc1	159952	HHSLROSGVKNPSB-MHWRWJLKSA-N	279.303	1.582	50	40	CDGB	
N#C/C(=C\c1cc([N+](=O)[O-])ccc1N1CCCC1)C(N)=O	21269881	AEDQJDMAEXYMJM-YRNVUSSQSA-N	286.291	1.587	50	40	CDGB	
CNC(=S)NNC(=O)Nc1ccc(C)cc1[N+](=O)[O-]	4828989	FCDHXLYQXAAYBP-UHFFFAOYSA-N	283.313	1.034	50	40	CDGB	
O=C1c2ccccc2N(C(=O)CCl)[C@H]2CCCN12	519172	TXEONCFNNMAWLL-NSHDSACASA-N	264.712	1.834	50	40	CDGB	biogenic
CCCC(CCC)=NNC(=O)C(=O)NCc1ccco1	59434312	JLBGIRROPDQILA-UHFFFAOYSA-N	279.340	1.968	50	40	CDGB	
C[C@H](C(=O)NN)c1ncc(C(F)(F)F)cc1Cl	1396645	JBGJEHASOCJYNN-BYPYZUCNSA-N	267.638	1.847	50	40	CDGB	
CCc1nnc(NNC(=O)c2ccc(C)cc2)nc1O	28561595	GLFLUMFGEARWPQ-UHFFFAOYSA-N	273.296	1.205	50	40	CDGB	
Cn1cccc1CC(=O)NNC(=O)Cc1ccsc1	3299859	LRFOSCSVPRDMSB-UHFFFAOYSA-N	277.349	1.019	50	40	CDGB	
CC(C)N1C(=O)[C@@H](C#N)C2(CCNCC2)C(C#N)=C1S	20459308	QRZLTRKAUBEWQW-SNVBAGLBSA-N	290.392	1.412	50	40	CDGB	
NNC(=O)c1ncoc1-c1ccccc1Br	226101236	PMAZQFPRNLAWNI-UHFFFAOYSA-N	282.097	1.708	50	40	CDGB	
CC(C)Nc1nc(-c2ccccc2)ncc1C(=O)NN	223462049	ANIDSZQONPNCIN-UHFFFAOYSA-N	271.324	1.567	50	40	CDGB	
C/C(N)=C(/C#N)C(=O)COC(=O)c1c(F)cccc1Cl	5666210	WFKJPWIMVFZENV-BQYQJAHWSA-N	296.685	1.961	50	40	CDGB	
N#CC1=C(N)OC2=C(C(=O)OC2)[C@H]1c1ccccc1Cl	5679933	SZPBJPGFDRFSAR-NSHDSACASA-N	288.690	1.959	50	40	CDGB	
O=C(N/N=C\c1ccccn1)N/N=C/c1ccccn1	17106841	YIEIOROEAWCLIS-ZAGBYUSBSA-N	268.280	1.144	50	40	CDGB	
COC(=O)C1=C(C)NC(O)=C(C#N)[C@@H]1c1cccnc1	19832305	KBZNAPSBUAXMON-LBPRGKRZSA-N	271.276	1.509	50	40	CDGB	
N#CC1=C(N)n2nc(C(F)(F)F)nc2N[C@@H]1c1ccco1	4292531	KYKJFJCOANWWLW-ZETCQYMHSA-N	296.212	1.708	50	40	CDGB	
CCCC[C@@H](O)CN(/N=C\c1ccc([N+](=O)[O-])o1)C(N)=O	4722204	FRLFOQIGGOTYHP-UGHKADQRSA-N	298.299	1.454	50	40	CDGB	
C[C@H](NC(=O)CCl)[C@H]1COc2ccccc2O1	4954546	SHBNTYGSPAHHFU-GZMMTYOYSA-N	255.701	1.570	50	40	CDGB	
CCC1(CC)[C@H]2NC(=O)[C@@]1(C#N)C(C#N)=C(Cl)N2	100218612	XATNHFQCPDWZDC-BXKDBHETSA-N	264.716	1.336	50	40	CDGB	
COc1cccc(/C=N\NC(=O)Cc2cccn2C)c1O	28350861	IYLUUEGOYMVBHY-YBEGLDIGSA-N	287.319	1.432	50	40	CDGB	
CCOc1ccc(C(=O)NNC(=O)CCl)cc1	4219046	FMCKPUMDDVLOFR-UHFFFAOYSA-N	256.689	1.085	50	40	CDGB	
CC(=O)Nc1cccc(/C(C)=N/NC(=O)CC#N)c1	408720260	WXAZMCXBXZSMAC-CXUHLZMHSA-N	258.281	1.399	50	40	CDGB	
CC[C@@H](C)OC(=S)N[C@H]1CS(=O)(=O)C[C@@H]1Cl	40167647	DOXPDCZORWUNRJ-CSMHCCOUSA-N	285.818	1.080	50	40	CDGB	
CC(C)NC(=O)C(=O)N/N=C/c1cccc2ccccc12	5284717	NPJSXJITSOQCFZ-LICLKQGHSA-N	283.331	1.815	50	40	CDGB	
N#C[C@@]1(C(N)=O)C[C@H](Br)[C@H](Br)C1	253390091	AJRQOPKXIAMEGM-KCQQBQQISA-N	295.962	1.302	50	40	CDGB	
O=C(NCCBr)Nc1ccc2c(c1)OCO2	1623575	RDCOKGWXWNQHHF-UHFFFAOYSA-N	287.113	1.932	50	40	CDGB	
COc1cccc(/C=N/NC(=O)c2cccnc2)c1O	254179	DCBGFHCZZYSUBC-CXUHLZMHSA-N	271.276	1.560	50	40	CDGB	
O=C(NN=C1CCCCC1)C(=O)NC1CCCC1	59434289	PTOQVEIPUYOOHP-UHFFFAOYSA-N	251.330	1.482	50	40	CDGB	
CN1CCC(=NNC(=O)c2ccc(N(C)C)cc2)CC1	55071915	LDNPLMJSWHCSJM-UHFFFAOYSA-N	274.368	1.564	50	40	CDGB	
Cc1cccc(/C=N/NC(=O)[C@H](O)c2ccccc2)n1	59484652	LDZTXMORKCKDOE-DWKHYPNZSA-N	269.304	1.574	50	40	CDGB	
COC(=O)c1[nH]c(CBr)c(C(=O)OC)c1C	3374965	IXXORIZODPYQTB-UHFFFAOYSA-N	290.113	1.791	50	40	CDGB	
Cc1ccc(C(=O)NNC(=O)N2CCO[C@@H](C)C2)s1	49340128	XWZSYKSAUWPNEK-QMMMGPOBSA-N	283.353	1.132	50	40	CDGB	
CNC(=S)NNC(=O)[C@H](C)Oc1ccc(C(C)C)cc1	6390367	HYICAGDPGZKPBI-JTQLQIEISA-N	295.408	1.702	50	40	CDGB	
NC(=O)COc1ccccc1/C=N\NC(=O)c1ccccc1	409272049	NZPDSFGLIIBYFF-ZDLGFXPLSA-N	297.314	1.315	50	40	CDGB	
O=C1NC2=C(Nc3ccccc31)N(C(=O)CCl)CC=C2	77011114	SANJBGJLUXVMCB-UHFFFAOYSA-N	289.722	1.648	50	40	CDGB	
CC(=O)Nc1ccc(N/C=C(/C#N)C(N)=S)cc1	100071241	WPDJHEWAVAIXML-CLFYSBASSA-N	260.322	1.750	50	40	CDGB	
Cc1ccc(O)c(/C=N/NC(=O)c2ccccn2)c1	175044	XESWVTUBWOUVPW-CXUHLZMHSA-N	255.277	1.860	50	40	CDGB	
NC(=O)c1nc[nH]c1/N=N/N(CCCl)CCCl	1482191	XWRSGLHADOYUFN-CCEZHUSRSA-N	279.131	1.287	50	40	CDGB	
Cc1ncc([N+](=O)[O-])n1CC(=O)NN=C1CCCCC1	6161066	ABLMRUGTHHJJEZ-UHFFFAOYSA-N	279.300	1.536	50	40	CDGB	
O=C(CC(=O)N/N=C\c1ccccn1)NCc1ccccc1	59444839	INWRXDWJCBKXCX-UNOMPAQXSA-N	296.330	1.238	50	40	CDGB	
CCNNC(=O)C(O)(Cc1ccccc1)Cc1ccccc1	2333256	XIOZBCPASSDWLP-UHFFFAOYSA-N	298.386	1.844	50	40	CDGB	
C[C@@H](Cl)C(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1	37829556	APUYSVLWVVOUBH-ZCFIWIBFSA-N	285.756	1.570	50	40	CDGB	
O=C(NNC(=O)C1CCC1)c1ccc(Cl)cc1	3549858	QRILYCJVJCKSDZ-UHFFFAOYSA-N	252.701	1.901	50	40	CDGB	
O=C(NNc1ncnc2[nH]cnc12)C1CCCCC1	16758173	QAPNGDHUSUDYJB-UHFFFAOYSA-N	260.301	1.376	50	40	CDGB	
CCNC(=S)NNC(=O)c1cc(Cl)ccc1OC	5868392	CDDJTMVFNLFFID-UHFFFAOYSA-N	287.772	1.477	50	40	CDGB	
CCNC(=S)NNC(=O)c1cc(C)nc2ccccc12	8685348	IZSCDDOMVZCCPN-UHFFFAOYSA-N	288.376	1.672	50	40	CDGB	
CC(=O)N/N=C/c1ccc(I)o1	137294323	DTKFMWOWWFOBET-RUDMXATFSA-N	278.049	1.354	50	40	CDGB	
Cc1ccc(Cn2c(C(=O)NN)c[nH]c2=S)cc1	225319737	GHQOHKSYNZDWRC-UHFFFAOYSA-N	262.338	1.506	50	40	CDGB	
Cc1ccc(NCC(=O)N/N=C/c2ccncc2)cc1	49770	AIXOHLPBLQAGLC-VCHYOVAHSA-N	268.320	1.952	50	40	CDGB	
Cn1nccc1C(=O)N/N=C/c1c[nH]nc1-c1ccccc1	13321784	RKWQHJLOBVPENX-LICLKQGHSA-N	294.318	1.574	50	40	CDGB	
O=C(CCl)NNC(=O)[C@@H]1CC=C[C@@H]1C(Cl)Cl	159265	RKESAPPEQAAMQG-NTSWFWBYSA-N	285.558	1.369	50	40	CDGB	
CCOC(=O)[C@](Cl)(NC(=O)CCl)C(F)(F)F	3138026	IRSDCYYKDISRRJ-LURJTMIESA-N	282.045	1.402	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)CN2CCCCC2)cc1	47921	JXKBSEKYXTUDRB-LFIBNONCSA-N	259.353	1.931	50	40	CDGB	
CSc1nc(C)cc(OCC(=O)NN=C(C)C)n1	527912	AEYWJUKGVLRWEM-UHFFFAOYSA-N	268.342	1.398	50	40	CDGB	
O=C(CNC(=O)c1cccs1)N/N=C/c1cccnc1	1880844	KXQPLUGZUVIEJS-LZYBPNLTSA-N	288.332	1.023	50	40	CDGB	
CCCCNC(=O)NNC(=O)COc1cccc(C)c1	46438853	RWNXAZKRQYVGAI-UHFFFAOYSA-N	279.340	1.504	50	40	CDGB	
CC1(CC(=O)N/N=C/c2cc([N+](=O)[O-])cs2)OCCO1	573267	HFTBNIKSLFPAKD-WUXMJOGZSA-N	299.308	1.260	50	40	CDGB	
O=C(NNc1ncnc2[nH]cnc12)c1ccccc1Cl	16758273	LAWRFVNEWBCARE-UHFFFAOYSA-N	288.698	1.763	50	40	CDGB	
C/C(=N\NC(=O)CC1(C)OCCO1)c1ccc(O)cc1O	5369982	NZPTVNDGRZHOGI-OQLLNIDSSA-N	294.307	1.091	50	40	CDGB	
O=C(Cc1ccccc1F)NNC(=O)c1ccncc1	5423560	SGRKVXDIGJZSKL-UHFFFAOYSA-N	273.267	1.224	50	40	CDGB	
CCNC(=S)NNC(=O)c1ccccc1OCC	14309286	HDYXUMOFVBFQMX-UHFFFAOYSA-N	267.354	1.214	50	40	CDGB	
CCNC(=O)C(=O)N/N=C/c1ccc(Cl)c(Cl)c1	408734614	ZRPVGUITKNHRFN-GIDUJCDVSA-N	288.134	1.580	50	40	CDGB	
CCn1cccc1/C=N\NC(=O)c1cccc(O)c1	408931018	GDAXNYISJYANDY-GDNBJRDFSA-N	257.293	1.978	50	40	CDGB	
N#Cc1ccc(/C=N\NC(=O)c2ccncc2)cc1	32116940	KPJHKIZXTUPRIR-YVLHZVERSA-N	250.261	1.717	50	40	CDGB	
COc1cc(/C=N\NC(=O)c2ccccc2O)ccc1O	95938448	NYKZETLYOIGBRK-SXGWCWSVSA-N	286.287	1.870	50	40	CDGB	
CS(=O)(=O)[C@@H](Br)C(=O)c1ccc(F)cc1	96517844	OFEWTWVBTTUTDN-SECBINFHSA-N	295.129	1.774	50	40	CDGB	
Nc1ccc(C(=O)N/N=C/c2ccc(O)cc2)cc1	134433	HWIPIWCCKPYYTQ-CXUHLZMHSA-N	255.277	1.738	50	40	CDGB	
COc1ccccc1/C=N/NC(=O)[C@@H](O)c1ccccc1	487258	JFVAHZFHWXGDFV-VUVCFOEZSA-N	284.315	1.879	50	40	CDGB	
N#CCCO[P@@](N)(=O)N(CCCl)CCCl	5501849	XGWPSOQVBPZWOT-OAHLLOKOSA-N	274.088	1.763	50	40	CDGB	
C[C@@H](N[C@H](O)c1ccccc1)C(=O)N/N=C/c1ccco1	6183384	JMVOPZBTKJXTDW-GRYQSRSPSA-N	287.319	1.399	50	40	CDGB	
N#Cc1ccc(/C=N/NC(=O)c2ccccn2)cc1	221440	NZZBKKFCFZHYEX-LICLKQGHSA-N	250.261	1.717	50	40	CDGB	
CC(=O)Oc1cc([N+](=O)[O-])cc(OC(C)=O)c1OC(C)=O	1573945	ULNXDFULIDHXDR-UHFFFAOYSA-N	297.219	1.371	50	40	CDGB	
Cc1cc(C(=O)NNC(=O)c2ccccc2F)no1	60388203	IEDQGWALYQFVMD-UHFFFAOYSA-N	263.228	1.197	50	40	CDGB	
CCCc1cc(=O)[nH]c(SCC(=O)/C(C#N)=C(/C)N)n1	102390965	JTDWPQKUOJBVKA-NTMALXAHSA-N	292.364	1.140	50	40	CDGB	
COC(=O)c1cccc2c1[C@@H]1C=C[C@H]2[C@H]2C(=O)OC(=O)[C@H]12	101021404	FMXJBHKQHZUJOY-OTMMVIPVSA-N	284.267	1.540	50	40	CDGB	
O=C(CCCl)NC[C@H]1COc2ccccc2O1	2262475	VSINYBUIGZVIGC-VIFPVBQESA-N	255.701	1.572	50	40	CDGB	
CCCCC(=O)OCC(=O)NNC(=O)c1ccccc1	3372330	MTCRRKYXBCURBN-UHFFFAOYSA-N	278.308	1.181	50	40	CDGB	
NC(=O)[C@@H](Cc1ccccc1)N(CCCl)CCCl	1692071	PNNVZSUNMUTDIA-GFCCVEGCSA-N	289.206	1.863	50	40	CDGB	
O=C(NNC(=S)Nc1ccc(F)cc1)C1CCOCC1	60781449	OQSFMFYEJQIIIL-UHFFFAOYSA-N	297.355	1.570	50	40	CDGB	
COc1ccc2nc(C)cc(SCC(=O)NN)c2c1	544505	BIVQOISSMYGWON-UHFFFAOYSA-N	277.349	1.634	50	40	CDGB	
Cc1cc(C)nc(NNC(=O)Cc2csc(C)n2)n1	22233617	YFYLLCWKSTXBJP-UHFFFAOYSA-N	277.353	1.544	50	40	CDGB	
C[C@@H]1C[C@@H]1C(=O)NNC(=O)c1cc(-c2ccccc2)n[nH]1	17519148	UCSPBAHYJOSNPG-KOLCDFICSA-N	284.319	1.494	50	40	CDGB	
COc1cc2c(cc1/C=N/NC(=O)c1ccco1)OCO2	409100845	VLOQOKHKYUETNJ-VIZOYTHASA-N	288.259	1.781	50	40	CDGB	
C/C(=N\NC(=O)CC#N)c1cc2ccccc2oc1=O	4671593	JPZQXOYJOKWQHO-CXUHLZMHSA-N	269.260	1.547	50	40	CDGB	
CCCCCC(=O)NNC(=S)NC[C@@H]1CCCO1	6851854	QYFVPHIPKOGHQL-JTQLQIEISA-N	273.402	1.241	50	40	CDGB	
Cc1nc(CN2CCN(C(=O)CCl)CC2)cs1	20268232	VHSRJGNTRGGGTA-UHFFFAOYSA-N	273.789	1.335	50	40	CDGB	
Cc1nn(C)c(F)c1/C=N/NC(=O)c1ccc(F)cc1	252494686	OBRJQLRYTQOBBY-FRKPEAEDSA-N	278.262	1.771	50	40	CDGB	
CC(=O)SC(=S)NNC(=O)c1ccccc1O	15083191	UJYBXSODXVVIPI-UHFFFAOYSA-N	270.335	1.191	50	40	CDGB	
NNC(=O)/C(=C\c1ccco1)NC(=O)c1ccccc1	160507	CTORJSYGWMYYMT-FMIVXFBMSA-N	271.276	1.040	50	40	CDGB	
O=C(CCl)NNC(=O)c1ccc2ccccc2c1	163467	BAHMNYOLEDMHCN-UHFFFAOYSA-N	262.696	1.840	50	40	CDGB	
N#C/C(=C\c1cccc(F)c1)C(=O)N1CCOCC1	572307	XOSHCDUOUZJVFW-XYOKQWHBSA-N	260.268	1.591	50	40	CDGB	
COc1ccc(/C=N/NC(=O)[C@@H]2CCCO2)c(OC)c1	564370	BWMMVJKNPNCBHK-DGGAMASNSA-N	278.308	1.333	50	40	CDGB	
O=P(N1CC1)(N1CC1)N1CC2CCC(CC2)C1	104383882	OUASLQVYQKMHPY-UHFFFAOYSA-N	255.302	1.848	50	40	CDGB	
O=C1C[C@@H](SC(=S)[C@H]2CCCC2=O)C(=O)O1	104203768	RBUZYQKQVCBBSA-CAHLUQPWSA-N	258.320	1.258	50	40	CDGB	
CCc1ccc(S(=O)(=O)/C(C#N)=C/N(C)C)cc1	57477992	PANMVQNDIVOJPK-JLHYYAGUSA-N	264.350	1.949	50	40	CDGB	
O=C(Cc1c(F)cccc1Cl)NNC(=O)c1ccc[nH]1	6991017	JBBHRCRQMUQFCD-UHFFFAOYSA-N	295.701	1.811	50	40	CDGB	
C[C@H]1CCC[C@H](C)N1c1nc(N)nc(CCl)n1	20153886	UDMDQDOJNKQAGX-YUMQZZPRSA-N	255.753	1.960	50	40	CDGB	
COc1ccc(C(=O)NNC(=O)c2cc(C)no2)cc1	9386563	MSQLGJIJGUVIHV-UHFFFAOYSA-N	275.264	1.066	50	40	CDGB	
CCS(=O)(=O)[C@H](Cl)C(=O)c1cccc(N)c1	96517801	SUQPZXPPZDRUIJ-JTQLQIEISA-N	261.730	1.451	50	40	CDGB	
O=S1(=O)C[C@H]2SSN(c3ccccc3)[C@H]2C1	247317816	KSADJZVJFLXIKO-VHSXEESVSA-N	273.404	1.969	50	40	CDGB	
O=C1N[C@H](c2ccc(OC(F)(F)F)cc2)C(=O)O1	1772714671	GFWHJEITEREXMS-SSDOTTSWSA-N	261.155	1.893	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)CNC(=O)c2cccs2)o1	4086453	ZSIPYGQUTOAVIX-VIZOYTHASA-N	291.332	1.530	50	40	CDGB	
CC1(C)[C@]2(C#N)C(=O)N[C@]1(C)NC(Br)=C2C#N	100240633	CGEWWTTYYKFYTQ-QWRGUYRKSA-N	295.140	1.102	50	40	CDGB	
CCCOC(=O)[C@H](Br)[C@H](F)C(=O)OCCC	1556687	HRAOPKGWPNDMLC-SFYZADRCSA-N	299.136	1.994	50	40	CDGB	
O=[N+]([O-])C[C@H](O)P(=O)(OCCCl)OCCCl	3011976	KJVVFLOYFACJMR-ZCFIWIBFSA-N	296.043	1.285	50	40	CDGB	
COc1cccc(C(=O)NNC(=S)NC(C)(C)C)c1	8301644	MPJOSOFIUORMID-UHFFFAOYSA-N	281.381	1.603	50	40	CDGB	
CSc1ccccc1C(=O)NNC(=O)c1ccccn1	9058009	HFOHDYAXRFAERF-UHFFFAOYSA-N	287.344	1.878	50	40	CDGB	
CCCCOc1ccccc1/C=C/C(=O)NNC(N)=S	62714960	RWXFBTSSHPAEIS-CMDGGOBGSA-N	293.392	1.743	50	40	CDGB	
CO[Si](OC)(OCBr)c1ccccc1	198579860	MLPBFODEEHYVGO-UHFFFAOYSA-N	277.190	1.494	50	40	CDGB	
C/C(=N\NC(=O)CC1(C)OCCO1)c1ccc(O)cc1	14407681	VXAGNDZVJMLWQT-XNTDXEJSSA-N	278.308	1.386	50	40	CDGB	
CCOC(=O)N/N=C/c1ccc(N(C)CCO)cc1	15354019	FICQXZSPDRDWJC-GXDHUFHOSA-N	265.313	1.195	50	40	CDGB	
O=C(COc1ccccc1)NNC(=O)c1cccs1	320257	LKRLVSZSTNHJCE-UHFFFAOYSA-N	276.317	1.588	50	40	CDGB	
CC(=O)C1=C(C)NC(=O)[C@]12C(C#N)=C(N)Oc1ccccc12	4517198	FTWZMJWMDDYASC-MRXNPFEDSA-N	295.298	1.003	50	40	CDGB	
COc1ccc(/C=C(\C#N)C(=O)N2CCCC2)cc1O	6897525	IVIXUGNXZOOFQM-XYOKQWHBSA-N	272.304	1.930	50	40	CDGB	
C=CCNC(=S)NNC(=O)CC[C@H](O)CCCCC	8686337	UVQJAOQWHUTJCK-LLVKDONJSA-N	287.429	1.389	50	40	CDGB	
Cc1cc2c(c(=O)[nH]1)[C@H](c1ccco1)C(C#N)=C(N)O2	18136800	OBVVLXFQXLTTOJ-NSHDSACASA-N	269.260	1.495	50	40	CDGB	
C=CCNC(=S)NNC(=O)COc1ccccc1Cl	6262042	VDSDGEFAVFCTCF-UHFFFAOYSA-N	299.783	1.400	50	40	CDGB	
N#CC(C#N)=C(N)[C@]1(C#N)[C@H](c2ccccc2)C1(C#N)C#N	66088261	NSPBUAORZVCLAY-CJNGLKHVSA-N	284.282	1.587	50	40	CDGB	
CC(=O)Oc1cccc(C(=O)NNC(=O)c2ccco2)c1	5639437	KVAGCYQYCXOAET-UHFFFAOYSA-N	288.259	1.280	50	40	CDGB	
O=C(NNS(=O)(=O)c1cccs1)c1ccccc1	16123683	QWTNPQSWNUMWAA-UHFFFAOYSA-N	282.346	1.371	50	40	CDGB	
CCc1nnsc1C(=O)NNC(=O)c1ccc(C)o1	84380293	BANZIROERPWPHA-UHFFFAOYSA-N	280.309	1.077	50	40	CDGB	
Cc1ccc(C)c(S(=O)(=O)NNC(=O)C(C)C)c1	9315655	ILVNSSUDUHMHRN-UHFFFAOYSA-N	270.354	1.269	50	40	CDGB	
Cn1ncc([N+](=O)[O-])c1C(=O)N/N=C/c1ccc(F)s1	252505070	VNQMGPVAFRVDIV-UUILKARUSA-N	297.271	1.293	50	40	CDGB	
CCCCCC[C@@H]1C[C@H](/C(C)=N/NC(N)=O)OC1=O	13471616	BZWDETNHJPQLHP-SCVIVROUSA-N	269.345	1.933	50	40	CDGB	
O=C(NNC(=O)[C@H]1C[C@@H]2CC[C@@H]1C2)c1ccncc1	101441301	SXVFOTUNQMXIDO-JLLWLGSASA-N	259.309	1.279	50	40	CDGB	
CCCCNC(=O)C(=O)N/N=C/c1ccc(SC)cc1	409138780	HWQWVQXRLNSXLE-MHWRWJLKSA-N	293.392	1.775	50	40	CDGB	
C/C(=N/NC(=O)CNC(=O)Cc1ccccc1)c1ccco1	4807498	VMFKZRGXOOXZJM-PDGQHHTCSA-N	299.330	1.479	50	40	CDGB	
COc1ccc(C(=O)NNC(=S)N2CCCCC2)cc1	28051405	YLXSOEYMACWFPM-UHFFFAOYSA-N	293.392	1.700	50	40	CDGB	
CC/C(=N\NC(=O)CC#N)c1ccc2c(c1)OCCO2	408720149	UJMXHIQCLAINMQ-LFIBNONCSA-N	273.292	1.602	50	40	CDGB	
Cc1nc2ccccc2n1CC(=O)N/N=C\c1cccnc1	33299819	LWIYMQQBSFFGCD-ZDLGFXPLSA-N	293.330	1.890	50	40	CDGB	
O=C(CCl)N[C@@H]1CCCN(C(=O)c2ccc(F)cc2)C1	44029812	RALPZPVUEMBDDM-GFCCVEGCSA-N	298.745	1.785	50	40	CDGB	
COCCNC(=O)/C(C#N)=C\c1ccc(C(=O)O)cc1	6497788	GSDMRDMVGMYLKB-WQLSENKSSA-N	274.276	1.054	50	40	CDGB	
O=C(NN=C1CCC(=NNC(=O)C2CC2)CC1)C1CC1	58821850	DRKHHLVFZNNMOK-UHFFFAOYSA-N	276.340	1.325	50	40	CDGB	
Cc1ccnn1CC(=O)N/N=C/c1c[nH]c2ccccc12	524748	AFMBTPSYKVJZQB-RQZCQDPDSA-N	281.319	1.823	50	40	CDGB	
CCCC(=O)NNC(=O)c1ccc2c(c1)nc(C)n2CC	12541178	FGZFQTRSYGIEHY-UHFFFAOYSA-N	288.351	1.926	50	40	CDGB	
N#CC(C#N)=C(N)[C@]1(C#N)[C@H](C#N)[C@@H]1c1ccc(F)cc1	66087984	LFAVCPRYOBBYOU-VNHYZAJKSA-N	277.262	1.833	50	40	CDGB	
Cn1cccc1C(=O)NNC(=O)c1ccccc1Cl	8941499	PJOKCXYZDHWDDW-UHFFFAOYSA-N	277.711	1.753	50	40	CDGB	
COc1cc(/C=C(/C#N)S(C)(=O)=O)cc(Cl)c1O	97992833	SGZHIYIJUYUHGK-BAQGIRSFSA-N	287.724	1.963	50	40	CDGB	
CC(C)(C)OC(=O)N1C[C@H](O)[C@H](Br)C1	75824180	JVRIILICSFSOJD-RQJHMYQMSA-N	266.135	1.362	50	40	CDGB	in-vitro
Cc1ccc(/C=N/NC(=O)c2cccnc2)c(O)c1	3031275	NWGCLOGGUVXSEL-CXUHLZMHSA-N	255.277	1.860	50	40	CDGB	
CCOC(=O)/C(C#N)=C/N=C(\N)N1CCc2ccccc2C1	13637294	NFZHEFJQCSDVLL-GXDHUFHOSA-N	298.346	1.330	50	40	CDGB	
O=C(Cc1nc2ccccc2[nH]c1=O)N/N=C/c1ccco1	16545164	JARZBHHEWUUGSB-CXUHLZMHSA-N	296.286	1.209	50	40	CDGB	
Cc1occc1C(=O)NNC(=O)NCCc1ccccc1	40498175	WPQCEBHLEBJBFM-UHFFFAOYSA-N	287.319	1.775	50	40	CDGB	
C/C(=C\C(=O)c1ccccc1)N/C(C#N)=C(\N)C#N	2518593	UOQCYVNLACWMAB-LRTREKGWSA-N	252.277	1.580	50	40	CDGB	
CCOc1cccc(NC(=O)CCNC(=O)CCl)c1	8733195	AYTBMPKDRVCQOZ-UHFFFAOYSA-N	284.743	1.769	50	40	CDGB	
CN1CCN(/C=C(/C#N)S(=O)(=O)c2ccccc2)CC1	102673307	XDTXIXRWOMLAIP-OWBHPGMISA-N	291.376	1.073	50	40	CDGB	
COc1ccc(N2C[C@H](C(=O)Cl)CC2=O)cc1	22124207	OVKJANIUPSTLAY-MRVPVSSYSA-N	253.685	1.814	50	40	CDGB	
O=C(CCc1ccccc1)NNC(=O)C(F)(F)F	3141259	ZAEYGBSDJIZUEZ-UHFFFAOYSA-N	260.215	1.329	50	40	CDGB	
O=C(NNc1ncnc2ccccc12)c1cccnc1	1797205	RREBLFLYKRIJLQ-UHFFFAOYSA-N	265.276	1.782	50	40	CDGB	
C=CCNC(=S)NNC(=O)c1csc(CCC)c1	2112944	MUMVLCRRMLTYDE-UHFFFAOYSA-N	283.422	1.996	50	40	CDGB	
O=CNNC(=S)Nc1ccc(Cl)cc1Cl	16990678	KGVNEPGOIHDOJB-UHFFFAOYSA-N	264.137	1.941	50	40	CDGB	
C[C@@H]1Oc2ccccc2C=C1/C=N/NC(=O)[C@H]1CCCN1	5954565	REXNCEXFJPXAAC-ULECMFGSSA-N	285.347	1.705	50	40	CDGB	
Cn1ncc2c1CCC/C2=N/NC(=O)NCC1CC1	95955638	AXFMSBVMYQAQSG-WJDWOHSUSA-N	261.329	1.170	50	40	CDGB	
N#CSCC(=O)Nc1ccc2c(c1)OCCO2	216874788	XZIYCGSNHOETJL-UHFFFAOYSA-N	250.279	1.611	50	40	CDGB	
CC(C)(C)OC(=O)N1CCC[C@@H]1CNC(=O)CCl	79392441	KVSZSDVGFRPYCD-SECBINFHSA-N	276.764	1.741	50	40	CDGB	
O=C(/C=C/c1cscn1)NNC(=O)c1ccc(F)cc1	50256100	DQJGTWSWEGRNRR-AATRIKPKSA-N	291.307	1.757	50	40	CDGB	
Cc1nc2c(o1)NC(N)=C(C#N)C21CCN(C)CC1	4839511	ZGNJXFZIUYDEGO-UHFFFAOYSA-N	259.313	1.066	50	40	CDGB	
CCOc1ccccc1/C=C(\C#N)C(=O)NCCOC	6617793	DIBGNRGLJSPAAM-JLHYYAGUSA-N	274.320	1.755	50	40	CDGB	
CC(=O)Oc1ccccc1/C=N/NC(=O)c1cccnc1	504341	HMHLQHGBEVIHCC-LICLKQGHSA-N	283.287	1.771	50	40	CDGB	
CN1C(=O)[C@H]2C[C@@H](Br)[C@H](Br)C[C@H]21	104279239	TUUZZRNQKSTHBQ-BDVNFPICSA-N	296.990	1.764	50	40	CDGB	
CCCC(=O)NNC(=O)c1cc(-c2ccccc2)n[nH]1	12556544	BYAPPEJJLXPFJF-UHFFFAOYSA-N	272.308	1.638	50	40	CDGB	
CN(C)c1cccc(C(=O)NNC(=O)C[C@@H]2C=CCC2)c1	12737506	HRZOBKKQXCRROM-GFCCVEGCSA-N	287.363	1.870	50	40	CDGB	
CN1CCN(c2ccc([N+](=O)[O-])cc2C=C(C#N)C#N)CC1	409007904	ROWWNZXTOWSLEB-UHFFFAOYSA-N	297.318	1.777	50	40	CDGB	
CC(=O)N[C@]1(C(Cl)Cl)N=C(c2ccccc2)N=C1N	6158778	GADJYIIGJIRVOS-GFCCVEGCSA-N	299.161	1.440	50	40	CDGB	
Cc1cc(N2CCOCC2)ccc1/C=N/NC(=O)CC#N	409101932	ZHYWETDCAOKWTQ-GZTJUZNOSA-N	286.335	1.195	50	40	CDGB	
O=C(c1ccccc1)[C@@H](Br)CN1CCOCC1	31912161	BIGOZLWUGQRJNZ-LBPRGKRZSA-N	298.180	1.965	50	40	CDGB	
CS(=O)(=O)[C@H](Cl)[C@@H](O)c1ccccc1F	96518874	PVOMFSAQPNAQRD-IUCAKERBSA-N	252.694	1.469	50	40	CDGB	
CC1(CC(=O)N/N=C/c2ccc([N+](=O)[O-])s2)OCCO1	1090578	UPSVQMKQFNJLLA-KPKJPENVSA-N	299.308	1.260	50	40	CDGB	
Cn1/c(=N/C[C@@H](O)CCl)sc2ccccc21	13161867	JGLNOFRFDANVBP-WBGQNJONSA-N	256.758	1.740	50	40	CDGB	
CCC[C@@H](NC(C)=O)C(=O)NNC(=O)c1ccccc1C	40556109	ZFLCXYCHMUGBKS-CYBMUJFWSA-N	291.351	1.061	50	40	CDGB	
CN(CC(=O)N/N=C/c1ccc(O)cc1)c1ccccc1	59778	GSIWBIGYEDTQFS-GZTJUZNOSA-N	283.331	1.979	50	40	CDGB	
O=C(Cc1noc2ccccc12)NNC(=O)C1CCCC1	40512029	SGXSPAZMEXONEF-UHFFFAOYSA-N	287.319	1.708	50	40	CDGB	
O=C(N/N=C/c1ccccc1C(=O)O)c1ccco1	231263	NTEJKNLKRMXHEK-RIYZIHGNSA-N	258.233	1.742	50	40	CDGB	
CCNC(=O)c1ccc[n+](CCBr)c1	1724090	FDDZLSNWHYZACX-UHFFFAOYSA-O	258.139	1.119	50	40	CDGB	
CCCC[C@H](O)CN(/N=C\c1ccc([N+](=O)[O-])o1)C(N)=O	4722202	FRLFOQIGGOTYHP-VUPJLDGMSA-N	298.299	1.454	50	40	CDGB	
O=C(NNC(=S)N[C@H]1C[C@H]2CC[C@H]1C2)c1ccco1	102589961	NAAFWEZZDVLPRM-GUBZILKMSA-N	279.365	1.577	50	40	CDGB	
O=C(CCN1CCCCC1)NNC(=O)c1ccccc1O	35327221	VAFNHIHSGZSTMN-UHFFFAOYSA-N	291.351	1.029	50	40	CDGB	
O=C(NNC(=O)c1ccccc1)NC1CCCCC1	6344020	BSXASRATPVBPSL-UHFFFAOYSA-N	261.325	1.963	50	40	CDGB	
O=C(CBr)NCC(=O)c1ccccc1	72207535	NANBUAMOIMFTLW-UHFFFAOYSA-N	256.099	1.380	50	40	CDGB	
CC(C)(Oc1ccc(Br)cc1)C(=O)NN	216905386	LWSCEJCKRXUKOO-UHFFFAOYSA-N	273.130	1.596	50	40	CDGB	
CC[C@H](C)OC(=S)N[C@@H]1CS(=O)(=O)C[C@H]1Cl	242463867	DOXPDCZORWUNRJ-XLPZGREQSA-N	285.818	1.080	50	40	CDGB	
O=C1N[C@@H](Cc2ccc(Br)cc2)C(=O)O1	1772714895	BUGWJICHIAANFI-QMMMGPOBSA-N	270.082	1.627	50	40	CDGB	
CC1(C)C[C@@]2(C)NC(=C(C#N)C#N)[C@@]1(C#N)C(N)=C2C#N	100314511	LXVWROBAWPMJFS-HUUCEWRRSA-N	278.319	1.326	50	40	CDGB	
CCSS[C@@]1(C)C(=O)N2CCC[C@@H]2C(=O)N1C	1563010	AMAKPKHKNAQRQL-KCJUWKMLSA-N	274.411	1.567	50	40	CDGB	
N#CCC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1Cl	566131	YNCLGTRLLPDAOI-AWNIVKPZSA-N	266.644	1.612	50	40	CDGB	
CC(C)(C)NC(=O)C(=O)N/N=C\c1c(F)cccc1Cl	59444761	UWFHLOJIPBALSI-APSNUPSMSA-N	299.733	1.844	50	40	CDGB	
CCOC(=O)C1=C(C)NC(N)=C(C#N)[C@H]1c1ccco1	4639734	YIBYLTRTZRUVBN-LBPRGKRZSA-N	273.292	1.497	50	40	CDGB	
C/C(=N\NC(=O)c1ccccc1O)c1cccnc1	4751083	AXMZGGGHXNSEJD-MHWRWJLKSA-N	255.277	1.941	50	40	CDGB	
O=C(N/N=C/c1sc(=O)[nH]c1Cl)c1ccccc1	1106032	RMEFYNRMAHLNDA-AWNIVKPZSA-N	281.724	1.854	50	40	CDGB	
CN(CCCl)/N=N/c1nc2c(O)ncnc2[nH]1	104368841	VBYTUHRZVFSENA-CCEZHUSRSA-N	255.669	1.228	50	40	CDGB	
COC(=O)c1ccc(NC(=O)NCCCl)cc1	3227683	XWCBIWVBFMGMMH-UHFFFAOYSA-N	256.689	1.834	50	40	CDGB	
C/C(=N\NC(=O)Cn1nnc2ccccc21)c1cccnc1	4603651	XOMQDAVKRYQIDA-GZTJUZNOSA-N	294.318	1.367	50	40	CDGB	
O=C1Nc2ncccc2O[C@@H]1CCBr	63110802	LZHROACODUTYBJ-SSDOTTSWSA-N	257.087	1.566	50	40	CDGB	
CCn1ncc(/C=N/NC(=O)c2cc(C)on2)c1F	252485766	HDJHNBCJWZLQOM-WLRTZDKTSA-N	265.248	1.102	50	40	CDGB	
CC(=O)OC(OC(C)=O)[C@@H](CSC#N)SC#N	2042290	SXWCYEQIRAZQHB-MRVPVSSYSA-N	274.323	1.236	50	40	CDGB	
CCCCCNC(=O)NNC(=O)c1cccnc1	32909421	RMGSWDXRJOJLNU-UHFFFAOYSA-N	250.302	1.216	50	40	CDGB	
CCC(=O)NNC(=S)Nc1cc(OC)cc(OC)c1	6388673	DUOSGERAQWNGPM-UHFFFAOYSA-N	283.353	1.431	50	40	CDGB	
O=C(NNC(=S)NCc1ccco1)c1ccccc1F	4670505	WLVSEXVMUMYHTG-UHFFFAOYSA-N	293.323	1.728	50	40	CDGB	
CC(=NNC(=O)COc1ccc(Cl)c(C)c1)C(=O)O	253618513	VGYJKYXHBXHCRW-UHFFFAOYSA-N	284.699	1.604	50	40	CDGB	
COC(=O)NNC(=S)Nc1ccc2c(c1)CCC2	53515450	TYISMVIYBCNVHV-UHFFFAOYSA-N	265.338	1.733	50	40	CDGB	
O=C(N/N=C\c1ccccc1O)c1ccccc1O	13719920	OMCYEZUIYGPHDJ-DHDCSXOGSA-N	256.261	1.862	50	40	CDGB	aggregator
CCOC(=O)[C@@](Cl)(NC(=O)CCl)C(F)(F)F	2564980	IRSDCYYKDISRRJ-ZCFIWIBFSA-N	282.045	1.402	50	40	CDGB	
COc1ccc(/C=N/NC(=O)c2ccncc2)c(OC)c1	61575	ZJRHKGPEWKXLQO-LICLKQGHSA-N	285.303	1.863	50	40	CDGB	
O=C(NNC(=O)c1ccc(Cl)s1)c1ccncc1	138190	SRZILLSZBAGYLC-UHFFFAOYSA-N	281.724	1.871	50	40	CDGB	
N#C[C@H](NNC(=O)Cc1ccccc1)c1ccccc1O	1633703	UINAKDNGHDHMFG-AWEZNQCLSA-N	281.315	1.820	50	40	CDGB	
CC(C)(C)NC(=O)C(=O)N/N=C/c1cccs1	6998790	PYMMUDBWTKOFDH-KPKJPENVSA-N	253.327	1.113	50	40	CDGB	
CC(C)Cn1cc(C(=O)NN)c2ccccc2c1=O	32919127	KSDMEMGZXJOCIW-UHFFFAOYSA-N	259.309	1.261	50	40	CDGB	
COc1ccc(/C=C(/C#N)C(=O)N(C)C)cc1OC	59333456	TVHVIDRBXPVNNY-XFFZJAGNSA-N	260.293	1.699	50	40	CDGB	
COc1cc(C(=O)NNC(=O)c2cccnc2)ccc1C	13021265	HVGOWXLYGXTITL-UHFFFAOYSA-N	285.303	1.473	50	40	CDGB	
C[C@H](Oc1ccccc1F)C(=O)NNC(=O)c1ccoc1	18055535	CFGSMTGSNDZQDR-VIFPVBQESA-N	292.266	1.647	50	40	CDGB	
N#CC1=C(N2CCOCC2)N[C@@H]2CCCC[C@@H]2[C@H]1C#N	257345176	MEQGGQOOMMXKIS-YRGRVCCFSA-N	272.352	1.356	50	40	CDGB	
NNC(=O)c1c(Cl)cnc(Br)c1Cl	725343363	MGJUIWMPUWSZDE-UHFFFAOYSA-N	284.928	1.754	50	40	CDGB	
O=C(NNC(=O)c1ccccc1)C1=Cc2ccccc2OC1	15826566	ZMABAMGHVYGJKT-UHFFFAOYSA-N	294.310	1.924	50	40	CDGB	
OB(O)c1ccc(Cl)c2nc(-c3ccccc3)oc12	1857793504	BLQICSLMBQWKAY-UHFFFAOYSA-N	273.484	1.828	50	40	CDGB	
COc1cc(C(=O)NN=C(C)C)cc(OC)c1OC	4783655	UZXAAQPZVYZBKE-UHFFFAOYSA-N	266.297	1.838	50	40	CDGB	
COc1ccc(OC)c(NC(=O)C(=O)NN=C(C)C)c1	59515798	VWEKHJRDJMCICF-UHFFFAOYSA-N	279.296	1.154	50	40	CDGB	
Cc1ccsc1C(=O)NNC(=S)NC(C)C	16989684	JSTHSMGYYZSMTR-UHFFFAOYSA-N	257.384	1.574	50	40	CDGB	
O=C(Cc1cccc(F)c1)NNC(=O)c1ccccc1O	12736156	SBKUVKKSCUSSAW-UHFFFAOYSA-N	288.278	1.535	50	40	CDGB	
CCN(CC(=O)NCc1cccs1)C(=O)CCl	4219086	IWMHRSUQUFCOTK-UHFFFAOYSA-N	274.773	1.452	50	40	CDGB	
O=C(NNC(=O)[C@H]1Cc2ccccc2O1)c1ccccc1	7239723	AIXXQKULRMWHSM-CQSZACIVSA-N	282.299	1.451	50	40	CDGB	
CC(C)C(=O)NNS(=O)(=O)c1ccc2c(c1)CCC2	16097513	WXNQWJOZPRHXJT-UHFFFAOYSA-N	282.365	1.141	50	40	CDGB	
C[C@H](Cl)C(=O)N(c1ccccc1)[C@H]1C=CS(=O)(=O)C1	7952286	YDSWFDANOLXVPB-JQWIXIFHSA-N	299.779	1.958	50	40	CDGB	
O=S1(=O)[C@H](Br)CC[C@H]1Br	3163154	MFVKNRLENHLLLB-IMJSIDKUSA-N	277.965	1.637	50	40	CDGB	
N#CC(C#N)=C(N)[C@H](C#N)CC(=O)N1CCCCCC1	6312791	XZMICBXUEJSJRU-NSHDSACASA-N	271.324	1.179	50	40	CDGB	
CC(C)(O)C(=O)N/N=C/c1cc([N+](=O)[O-])ccc1Cl	32578417	KIRNLMFPQQQKGL-AWNIVKPZSA-N	285.687	1.469	50	40	CDGB	
COc1ccccc1/C=N/NC(=O)CN1CCCCC1	4714682	PASPTXUIQGWBCS-LFIBNONCSA-N	275.352	1.631	50	40	CDGB	
C[C@@H](NC(=O)C(=O)N/N=C/c1cccnc1)c1ccccc1	59516131	VOYPMRBALAFWBN-MBNTZHJCSA-N	296.330	1.409	50	40	CDGB	
Cc1ccsc1/C=N/NC(=O)C(=O)NC1CCCC1	59435535	FEXQBQFQDHLBPE-RIYZIHGNSA-N	279.365	1.565	50	40	CDGB	
Cc1cc(C(=O)N/N=C/c2ccc(Br)o2)[nH]n1	18240552	MBSMBMFXFUSORL-LFYBBSHMSA-N	297.112	1.838	50	40	CDGB	
CC(=O)N(C1CC1)[C@@H]1CCCC[C@@H]1NC(=O)CCl	79417171	MKMWSESVJKEDME-NWDGAFQWSA-N	272.776	1.664	50	40	CDGB	
CCOc1ccc(-c2ncc(C(=O)NN)c(C)n2)cc1	223455259	JRMMKEXQINAEGL-UHFFFAOYSA-N	272.308	1.454	50	40	CDGB	
Cc1ccc(C(=O)[C@@H](Br)S(C)(=O)=O)cc1	96517842	NFEXYQIVKXYNIT-JTQLQIEISA-N	291.166	1.943	50	40	CDGB	
CCN1C(=O)/C(=N/NC(=O)c2ccco2)c2ccccc21	5795260	XBGQPQKIKAOEMV-DTQAZKPQSA-N	283.287	1.780	50	40	CDGB	
C[C@@H](Cl)C(=O)Nc1ccc(C(=O)Nn2cnnc2)cc1	14405787	DNSHQJZZJKCJIE-MRVPVSSYSA-N	293.714	1.228	50	40	CDGB	
CNC(=S)NNC(=O)C(c1ccccc1)c1ccccc1	7058675	JTZZSGNJLUWJPO-UHFFFAOYSA-N	299.399	1.944	50	40	CDGB	
O=C(CO)N/N=C/c1ccc(OCc2ccccc2)cc1	59515380	VGVCBSZOBLCPHA-LICLKQGHSA-N	284.315	1.708	50	40	CDGB	
BrCCOCCO[C@@H]1CCCCO1	36428164	UFIBMWVYNLIJBB-SECBINFHSA-N	253.136	1.941	50	40	CDGB	
COc1cc(OC)cc(C(=O)NNC(=O)C2CCC2)c1	3517576	IMVJRHPFQQVSSP-UHFFFAOYSA-N	278.308	1.265	50	40	CDGB	
C/C(=N\NC(=O)C1CC1)c1ccc2c(c1)OCCO2	5164140	HHTLDRAKJIUCGO-OQLLNIDSSA-N	260.293	1.708	50	40	CDGB	
NC(=O)N/N=C1\CCCC[C@H]1c1cc(C(=O)O)ccn1	5206005	UQHFIJNPLBMVMV-PQDUMBNFSA-N	276.296	1.462	50	40	CDGB	
CCOC(=O)/C=C1\CCCN1C(=O)CBr	96528447	OAMNHMZQJLRNRJ-SOFGYWHQSA-N	276.130	1.451	50	40	CDGB	
NC(=O)N/N=C(\c1ccccc1)c1cc([N+](=O)[O-])ccc1N	5589491	ILQUIZJUFCGORZ-GHRIWEEISA-N	299.290	1.598	50	40	CDGB	
C/C(=N\NC(=O)C[n+]1ccccc1)c1ccccc1	5829319	DXQZRVNTSBWXCS-DTQAZKPQSA-O	254.313	1.515	50	40	CDGB	
Cc1ccc(OCC(=O)NNC(=O)CCl)c2c1CCC2	2565114	RBQFLAIITXRZSK-UHFFFAOYSA-N	296.754	1.249	50	40	CDGB	
Cc1scc(C(=O)NNC(=S)NC(C)C)c1C	16992001	QMERJJXGVQRJSA-UHFFFAOYSA-N	271.411	1.882	50	40	CDGB	
CSCSC[C@H](CO)NC(=O)C(Cl)Cl	2033575	RWOBECWSTZIOMF-YFKPBYRVSA-N	278.226	1.321	50	40	CDGB	
NNC(=O)Cn1nc(C(F)F)c(Cl)c1C1CC1	2537699	VVRVLEHVSUPVSL-UHFFFAOYSA-N	264.663	1.341	50	40	CDGB	
CCOc1cc(/C=C(/C#N)C(=O)N(C)C)ccc1OCC#N	59333748	WYUSZLUUMQDLON-LCYFTJDESA-N	299.330	1.983	50	40	CDGB	
CCOC(=O)C(CC)(CC)/C(C)=N/NC(=O)CC#N	4085264	HYXVGEARZPTPMI-XNTDXEJSSA-N	267.329	1.762	50	40	CDGB	
O=C(N/N=C/c1ccoc1)c1cccc([N+](=O)[O-])c1	14015943	GDBIWAJGWVDRNK-NTUHNPAUSA-N	259.221	1.952	50	40	CDGB	
NNC(=O)[C@H](c1ccco1)c1ccccc1C(=O)O	257351054	BWJIJKGHTCJOAV-NSHDSACASA-N	260.249	1.100	50	40	CDGB	
Cn1c(=O)c2ccccc2c(=O)n1CCCCl	2024818	SMUMSCNBASXYCR-UHFFFAOYSA-N	252.701	1.329	50	40	CDGB	
C=C(C)CNC(=S)NNC(=O)c1cccs1	4719729	CBBMJXPWQOWBJC-UHFFFAOYSA-N	255.368	1.433	50	40	CDGB	
CN1CCC(=NNC(=O)COc2ccc(Cl)cc2)CC1	58189434	HMNRIWDYFGCFEW-UHFFFAOYSA-N	295.770	1.917	50	40	CDGB	
O=C(N/N=C/c1cccc([N+](=O)[O-])c1O)c1cccnc1	2330738	URHBMMOVOJHBEJ-OVCLIPMQSA-N	286.247	1.459	50	40	CDGB	
Cc1nn(C)c(C)c1/C=C(\C#N)C(=O)NCc1cccnc1	6572017	HCYXFYQNFHMSJS-VGOFMYFVSA-N	295.346	1.655	50	40	CDGB	
CC(C)(C)NC(=S)NNC(=O)c1cccs1	408585071	BVOWPWYDKXSEAQ-UHFFFAOYSA-N	257.384	1.656	50	40	CDGB	
O=C(N/N=C\c1cccc([N+](=O)[O-])c1)c1cnccn1	33089286	VVRJCXDPEFMBRZ-CHHVJCJISA-N	271.236	1.149	50	40	CDGB	
CCCCSCC(=O)NNC(=O)c1ccoc1C	24540979	VQQYLPMSSJHVOQ-UHFFFAOYSA-N	270.354	1.882	50	40	CDGB	
CCOC(=O)N/N=C/c1ccc(OCC#N)c(OC)c1	3574982	MIDIQCNBXQEYSM-OQLLNIDSSA-N	277.280	1.678	50	40	CDGB	
Cc1ccc(NCC(=O)N/N=C/c2ccc[nH]2)cc1	548870	XCVGPTVJJQFRFZ-RQZCQDPDSA-N	256.309	1.885	50	40	CDGB	
CCn1c(C)nc2cc(C(=O)NNC(C)=O)ccc21	12544097	XDLVETHGZPORKN-UHFFFAOYSA-N	260.297	1.146	50	40	CDGB	
O=C(N/N=C/c1ccccc1)c1n[nH]c(=O)c2ccccc12	6649017	PGRRJDSDMXHZNM-LICLKQGHSA-N	292.298	1.687	50	40	CDGB	
COCC(=O)N/N=C1\C(=O)Nc2ccc(C(C)C)cc21	223730800	PNEWGRXYSGAVPX-UHFFFAOYSA-N	275.308	1.229	50	40	CDGB	
Cc1ccccc1Nc1nc(CC(=O)NN)cs1	223449128	LQVXGHSMPSGLLE-UHFFFAOYSA-N	262.338	1.728	50	40	CDGB	
NNC(=O)Cc1ccc(NC(=O)c2ccc(N)cc2)cc1	255190345	WQOOHEQSTYLLJG-UHFFFAOYSA-N	284.319	1.054	50	40	CDGB	
Cn1cc(C(=O)N/N=C/c2ccccc2Cl)ccc1=O	195729	PUPNHKRSCOBMST-LZYBPNLTSA-N	289.722	1.803	50	40	CDGB	
Cn1cccc1-c1cc(C(=O)N/N=C/c2cccnc2)[nH]n1	232660	DMKXOOWHRHNYHB-LICLKQGHSA-N	294.318	1.574	50	40	CDGB	
CC(=O)Nc1ccc(C(=O)N/N=C/c2ccncc2)cc1	254202	CUTRSFMLFDOIAN-LICLKQGHSA-N	282.303	1.804	50	40	CDGB	
CCn1c(=O)c2[nH]c(Cl)nc2n(C[C@@H](C)Cl)c1=O	5386799	CMOMSJOQBLEYJF-RXMQYKEDSA-N	291.138	1.187	50	40	CDGB	
O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc(O)cc1	127303	WMPHSPIKFAHCOG-LZYBPNLTSA-N	284.271	1.885	50	40	CDGB	
Cc1ccc(OCC(=O)NNC(=O)c2ccoc2C)cc1	524991	FSEPPSIFXKNLLG-UHFFFAOYSA-N	288.303	1.736	50	40	CDGB	
C[C@H](Cl)C(=O)N[C@@H]1CCCN(c2ncccn2)C1	37013205	UFRUZAPXNDWNAE-VHSXEESVSA-N	268.748	1.189	50	40	CDGB	
N#Cc1ccc(OCC(=O)NNC(=O)c2ccccc2)cc1	3423264	ZBYXUNMYCJFDCX-UHFFFAOYSA-N	295.298	1.398	50	40	CDGB	
C[C@@H]1C[C@@H](C)CN(c2nc(N)nc(CCl)n2)C1	20153878	CCGZROZJVOXULB-HTQZYQBOSA-N	255.753	1.675	50	40	CDGB	
CCNC(=S)NNC(=O)[C@H](C)Oc1ccc(F)cc1	6463152	MYJADYGVMQPGNW-QMMMGPOBSA-N	285.344	1.108	50	40	CDGB	
O=S1(=O)C[C@@H](Cl)[C@H](OC[C@@H](Cl)CCl)C1	222187206	OTBFJKBRVDCGDS-RRKCRQDMSA-N	281.588	1.254	50	40	CDGB	
N#C/C(=C/c1ccc(OCC(=O)O)cc1)C(N)=S	1068951	OKBLZRITSCPMAZ-UITAMQMPSA-N	262.290	1.343	50	40	CDGB	
O=C(NNC(=O)[C@@H]1CC12CCC2)C1[C@H]2CCCC[C@@H]12	13477911	SKOYWDBYIOYWOC-PSIUFMSWSA-N	262.353	1.760	50	40	CDGB	
O=C(NN=C1CCCC1)[C@H]1COc2ccccc2O1	47989	PBTCNNZJEUMOEM-CYBMUJFWSA-N	260.293	1.873	50	40	CDGB	
Cc1ccsc1/C=N/NC(=O)CN1CCCCC1	58915855	ZQGOCQHRTGDZNJ-NTEUORMPSA-N	265.382	1.993	50	40	CDGB	
Cc1cc(C(=O)NNC(=O)c2cccn2C)c(C)o1	69056793	ZMDHZQCHUHDCSR-UHFFFAOYSA-N	261.281	1.310	50	40	CDGB	
O=C(N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O)C1CC1	3253713	FGGJJOOXWASQDL-WLRTZDKTSA-N	283.671	1.814	50	40	CDGB	
CC(C)[C@@H](N)C(=O)N/N=C/C1=Cc2ccccc2OC1	5025420	RNOZNIMMCPMVEG-CNGOAVBNSA-N	273.336	1.548	50	40	CDGB	
CNC(=S)NNC(=O)c1cccc(C(F)(F)F)c1	13858387	UBCFKUVIBIYVSU-UHFFFAOYSA-N	277.271	1.444	50	40	CDGB	
N#C/C(=C\N1CCOCC1)C(=O)Nc1ccccc1	96343692	ZIRMWWBTGXZTKH-VAWYXSNFSA-N	257.293	1.365	50	40	CDGB	
NC(=O)N/N=C1/[C@H]2C[C@H]3C[C@@H]1[C@@H](Br)[C@@H](C2)C3	4785472	PPPMVQHIYNKBTH-BNFWYBPISA-N	286.173	1.840	50	40	CDGB	
CC[C@@H](C)NC(=O)C(=O)N/N=C/c1ccccc1OC	7784641	PDWKGGMFLDHJDR-KXUVPBGPSA-N	277.324	1.060	50	40	CDGB	
CCCC/C(C)=N/NC(=O)C(=O)NC1CCCC1	59434284	CGRJQNFNCNCCHT-XNTDXEJSSA-N	253.346	1.728	50	40	CDGB	
CN(C)C(=O)/C(C#N)=C\c1ccccc1OCC(=O)O	59334927	DRDYMVMWDLQPDP-XFFZJAGNSA-N	274.276	1.145	50	40	CDGB	
Cc1ccc(Cc2ccc(C(=O)NNC(N)=S)o2)cc1	13545081	OHUPBOZADIXASP-UHFFFAOYSA-N	289.360	1.657	50	40	CDGB	
CCn1ncc([C@H]2C(C#N)=C(N)Oc3[nH]nc(C)c32)c1C	5130687	SUBLVRBBRPQICG-GFCCVEGCSA-N	284.323	1.461	50	40	CDGB	
COc1ccc(C(=O)N/N=C\c2ccccn2)cc1	33292576	UQGJPFVQOTZTCV-YBEGLDIGSA-N	255.277	1.854	50	40	CDGB	
COc1ccc(-c2ncc(C(=O)NN)c(C)n2)cc1OC	223455340	DGBLDOZSABZKEN-UHFFFAOYSA-N	288.307	1.073	50	40	CDGB	
COc1ccc2c(c1)N[C@]1(C=C(C)OC(N)=C1C#N)O2	40546464	YPJSTMJVVHVHDT-CQSZACIVSA-N	271.276	1.824	50	40	CDGB	
N#CC1=C(N)O[C@H](c2cccc([N+](=O)[O-])c2)[C@H]1C#N	390822595	DPKQWBTZLLUSPQ-GXSJLCMTSA-N	256.221	1.500	50	40	CDGB	
O=C(N/N=C/c1cccnc1)[C@H](O)c1ccccc1	548887	JZZNOWHIYQEEGB-BVTUPMQUSA-N	255.277	1.265	50	40	CDGB	
Cc1cc(=O)n(CCCCBr)c(=O)[nH]1	2565698	YWWPZAKCESWGIY-UHFFFAOYSA-N	261.119	1.020	50	40	CDGB	
CCOC(=O)NNC(=O)COc1ccc(F)cc1F	24646996	PHSKQIVLWTYWNO-UHFFFAOYSA-N	274.223	1.121	50	40	CDGB	
N#CC1=C(N)Oc2cc(N)ccc2[C@H]1c1ccccn1	18198905	HWKJYTPPUVCFNJ-CQSZACIVSA-N	264.288	1.882	50	40	CDGB	
Cn1cccc1C(=O)NNC(=O)c1cc(F)ccc1F	9364062	KLSZMVPMFKSFRU-UHFFFAOYSA-N	279.246	1.378	50	40	CDGB	
CN(C)c1ccc(/C=N\NC(=O)c2cccc(O)c2)o1	408999865	XVTBRRSOTVSULG-DHDCSXOGSA-N	273.292	1.815	50	40	CDGB	
CCN(C(C)=O)[C@H]1CCCC[C@H]1NC(=O)CCl	79417046	TVZDROWJFRSSFK-MNOVXSKESA-N	260.765	1.521	50	40	CDGB	
CN(C[C@@H]1CCN(C(=O)OC(C)(C)C)C1)C(=O)CCl	79392466	YPXQUWMBRDYKSQ-JTQLQIEISA-N	290.791	1.941	50	40	CDGB	
Cc1ccc(C(=O)N/N=C\c2ccc(C(=O)O)cc2)cn1	30742967	FACJPSAXPOCYJU-IUXPMGMMSA-N	283.287	1.852	50	40	CDGB	
O=C(CNC(=O)c1cccc(F)c1)N/N=C/c1ccccc1	3085139	LNBOULZZGXFYBX-VXLYETTFSA-N	299.305	1.706	50	40	CDGB	
CC(=O)OCc1cc(/C=C(\C#N)C(N)=O)c(C)cc1C	43586	OHLNMPHMUGETGQ-WLRTZDKTSA-N	272.304	1.759	50	40	CDGB	
Cc1cc(N2CCN(C(=O)CCl)CC2)nc(C(C)C)n1	68583517	WYKHPUSKSXGXCB-UHFFFAOYSA-N	296.802	1.796	50	40	CDGB	in-vitro
NC(=O)[C@@H](CBr)NCc1ccccc1	1665488	OSIVEKSUAGEULM-SECBINFHSA-N	257.131	1.025	50	40	CDGB	
CCCCNC(=O)C(=O)N/N=C/c1ccc(CC)cc1	3009155	IECLMCBBCPRHBV-GZTJUZNOSA-N	275.352	1.615	50	40	CDGB	
CC[C@@H]1C(C#N)=C(N)OC2=C1C(=O)O[C@@H]1C=CC=C[C@H]21	6706812	SBJYYSTXYHNSRM-WCABBAIRSA-N	270.288	1.658	50	40	CDGB	
O=C(N/N=C1\C[C@H]2C=CC[C@H]12)c1ccc(O)cc1O	16989751	JRFBUPINQCLEIQ-QVLQDECFSA-N	258.277	1.780	50	40	CDGB	
Cn1cccc1CC(=O)N/N=C\c1ccc([N+](=O)[O-])cc1	32576895	RTYSIEMHWCNVQI-GDNBJRDFSA-N	286.291	1.626	50	40	CDGB	
CCOC(=O)/C(C#N)=C\c1ccc(N2C(=O)C=CC2=O)cc1	6179605	YPYUAUPLEDIBSC-XFXZXTDPSA-N	296.282	1.586	50	40	CDGB	
O=C(CCl)NCc1ccccc1CN1CCOCC1	20268536	RQMGCFBTHLKBQY-UHFFFAOYSA-N	282.771	1.374	50	40	CDGB	in-vitro
COc1ccc(Cl)cc1C(=O)NNC(=O)CCl	2650134	KNWDGVSSGKZSSJ-UHFFFAOYSA-N	277.107	1.348	50	40	CDGB	
O=C(N/N=C\c1ccc([N+](=O)[O-])o1)c1ccncc1	4722223	VUUFBVKBJGFAJS-QPEQYQDCSA-N	260.209	1.347	50	40	CDGB	
C/C(N)=C(\C#N)C(=O)COC(=O)c1cccc(Cl)c1	104756479	YRRWKMCWOHGICQ-FLIBITNWSA-N	278.695	1.822	50	40	CDGB	
CCOC(=O)NNS(=O)(=O)c1ccc(Cl)cc1	3290245	BCIASTWUPWMRGE-UHFFFAOYSA-N	278.717	1.279	50	40	CDGB	
CCn1c(NNC(=O)[C@H]2C[C@H]2C)nc2ccccc2c1=O	11157441	HKEVMDDLEIEGTE-KOLCDFICSA-N	286.335	1.516	50	40	CDGB	
COc1ccc(/C=N/NC(=O)c2ccn[nH]2)cc1OC	5386980	GOIVRNNNVKDZNA-OVCLIPMQSA-N	274.280	1.191	50	40	CDGB	
CCS(=O)(=O)[C@@H](Cl)[C@@H](O)c1ccccc1F	96518955	TWFDNROCIBIWPI-VHSXEESVSA-N	266.721	1.859	50	40	CDGB	
CCOC(=O)/C(=N\Nc1ccc(OC)cc1)C(=O)CCl	12625317	PZWMUOAYRGFREC-VBKFSLOCSA-N	298.726	1.834	50	40	CDGB	
C#CCOc1cccc(/C=N/NC(=O)c2ccncc2)c1	6312113	XGNQRASOFRSUHU-LDADJPATSA-N	279.299	1.858	50	40	CDGB	
N#Cc1ccc(OCC(=O)N/N=C/c2cccc(O)c2)cc1	5560728	MRZYUOIVFKHOEK-VCHYOVAHSA-N	295.298	1.793	50	40	CDGB	
CC[n+]1ccc([C@H]2C(C#N)=C(N)OC(C)=C2C(=O)O)cc1	49764	WSOFTLHHZMYVCE-ZDUSSCGKSA-O	286.311	1.160	50	40	CDGB	
NNC(=O)COc1ccc(C(=O)NC2CCCCC2)cc1	148409	SZMQJXOLDLBYRK-UHFFFAOYSA-N	291.351	1.118	50	40	CDGB	
C[C@@H](Cl)C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1	11859760	DJMDVHHWPGZWOQ-MRVPVSSYSA-N	290.772	1.503	50	40	CDGB	
Cc1ccc([C@@H]2C[C@H]2C(=O)NNC(=S)NC2CC2)cc1	2787820	BQIDJMQZOUPMNZ-QWHCGFSZSA-N	289.404	1.756	50	40	CDGB	
O=C1OC(=O)[C@H]2[C@H]1[C@H]1[C@@H]3[C@H]4[C@@H]5[C@H]3[C@@]13CCCC[C@@]53[C@H]42	104281424	OCGKLAPJHREOCD-MSTYBRTESA-N	256.301	1.614	50	40	CDGB	
C#CCOc1ccc(/C=C(/C#N)C(=O)N(C)C)cc1	59333896	KCDBVFGCDDHAPU-RAXLEYEMSA-N	254.289	1.694	50	40	CDGB	
O=C1NC(=O)[C@H](Br)[C@H]1c1ccccc1	117747956	QOLORTABSNRPHO-HTQZYQBOSA-N	254.083	1.190	50	40	CDGB	
CC(=O)C[C@@H]1C[C@@H]2[C@@H]3C=C[C@@H]([C@H]12)[C@H]1C(=O)OC(=O)[C@H]31	100660245	NSZMLCNSHZITQR-IPDRBYILSA-N	260.289	1.349	50	40	CDGB	
COc1ccc2oc(=O)c(/C(C)=N/NC(=O)CC#N)cc2c1	4672556	VOFBUPYNXDMOTQ-RQZCQDPDSA-N	299.286	1.555	50	40	CDGB	
CCNC(=O)NNC(=O)c1ccc(Cl)cc1Cl	43466978	NAPCXXXACFINQI-UHFFFAOYSA-N	276.123	1.957	50	40	CDGB	
Cc1nn(-c2ccccc2)c(Cl)c1CC(=O)NN	85398653	FPPJSZNAAZQACO-UHFFFAOYSA-N	264.716	1.367	50	40	CDGB	
Cc1ccccc1NC(=O)C(=O)N/N=C/c1cccnc1	48572898	XRWIMDFXXSDORB-LICLKQGHSA-N	282.303	1.479	50	40	CDGB	
CCOC(=O)NNC(=O)c1ccc2c(c1)OCCCO2	21771932	MTTYSMZUCRJSDI-UHFFFAOYSA-N	280.280	1.239	50	40	CDGB	
CCOC(=O)[C@H](Br)C[n+]1ccccc1	268332	KBWPRRFMPYTBJU-SECBINFHSA-N	259.123	1.301	50	40	CDGB	
N#Cc1ccccc1OCC(=O)N/N=C/c1ccc(O)cc1	243551	XSXPXYFUUJABDX-VCHYOVAHSA-N	295.298	1.793	50	40	CDGB	
COc1ccc(C(=O)NNC(=S)NC(C)(C)C)cc1	8301631	RCHUJINQTQYBRB-UHFFFAOYSA-N	281.381	1.603	50	40	CDGB	
C[C@]12C[C@@H]3C[C@@H]1[C@H](OC2=O)[C@@H]3I	104053640	YECMDBLKIWRHSW-FIJBBSBCSA-N	278.089	1.762	50	40	CDGB	
N#C/C(=C/c1ccccc1)C(=O)NNC(=O)C1CC1	3310629	WEANHILQNCJQPK-WQLSENKSSA-N	255.277	1.151	50	40	CDGB	
CCCOC[C@H](O)C[C@@H](Cc1ccccc1)C(=O)NN	2232705	FNGRCNODTJAFTD-ZIAGYGMSSA-N	280.368	1.013	50	40	CDGB	
O=C(NNC(=O)c1ccc(Br)o1)c1ccco1	6334115	LJXWCTCATYCEFI-UHFFFAOYSA-N	299.080	1.710	50	40	CDGB	
COc1cccc(/C=N/NC(=O)CC(=O)NCC(C)C)c1	4524853	WSBOVLPHFPVBMS-LICLKQGHSA-N	291.351	1.308	50	40	CDGB	
COC(=O)CSC1=C(C#N)[C@H](C)[C@@H](C#N)C(O)=N1	4793745	BPALEUDCOJBWKA-RNFRBKRXSA-N	265.294	1.374	50	40	CDGB	
Cc1cc([N+](=O)[O-])c(CNC(=O)CCl)c(C)c1O	15108774	ULNFXCDDIHUFQS-UHFFFAOYSA-N	272.688	1.772	50	40	CDGB	
Cc1nc2ccccc2n1CC(=O)N/N=C\c1ccncc1	33299821	RCDGEHSMTMZQBL-ZDLGFXPLSA-N	293.330	1.890	50	40	CDGB	
O=S1(=O)[C@@H](Cl)[C@@]2(N3CCOCC3)CCCCC[C@@H]21	45069150	NWBMSCJUQNCYMC-QJPTWQEYSA-N	293.816	1.383	50	40	CDGB	
CC(=O)[C@@H]1C(=O)[C@@H](Cl)C(C)(C)[C@@H](Br)C1=O	222073249	BXTNYEVDTVXMFQ-WLGLDCGKSA-N	295.560	1.741	50	40	CDGB	
CCNC(=O)NNC(=O)c1ccccc1Br	43466641	IWZCGGDHZJKTDP-UHFFFAOYSA-N	286.129	1.413	50	40	CDGB	
N#CCC(=O)N/N=C/c1cn(CC#N)c2ccccc12	6045768	SHUYJIRGGDDNCB-RQZCQDPDSA-N	265.276	1.529	50	40	CDGB	
C[C@@H](Cl)C(=O)N1CCN(C(=O)c2ccccc2)CC1	13609421	CAWQKUIERQDPIV-LLVKDONJSA-N	280.755	1.598	50	40	CDGB	
C[C@@H](O)C(=O)N/N=C/c1cccc(Cl)c1Cl	175694	LWYBHVJXUZJENJ-FSJWDVFWSA-N	261.108	1.824	50	40	CDGB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(CCl)n2CC	3888470	MUBJNOSPWBBXHZ-UHFFFAOYSA-N	284.747	1.445	50	40	CDGB	
CCC1=C(C#N)[C@@H](c2cccnc2)C(C(=O)OC)=C(N)O1	4708288	KVZIBJODRKBIRE-GFCCVEGCSA-N	285.303	1.726	50	40	CDGB	
CCCCC[C@@H]1C[C@@H](/C(C)=N/NC(N)=O)OC1=O	4729088	RLTYDGPKBJKGAE-CAOLJMNJSA-N	255.318	1.543	50	40	CDGB	
NC(=O)NNC(=O)Nc1cc(Cl)ccc1Cl	95408296	MCEBRIDGWWVQAI-UHFFFAOYSA-N	263.084	1.698	50	40	CDGB	
CN(C)c1ccc(/C=N\NC(=O)c2cnccn2)cc1	32189065	BWKYHWBKTARAQI-MFOYZWKCSA-N	269.308	1.307	50	40	CDGB	
CC(C)c1ccc(OCC(=O)NN)c([N+](=O)[O-])c1	216908416	DJYPRKCMYXTHFM-UHFFFAOYSA-N	253.258	1.087	50	40	CDGB	
Cc1cc(N2CCCC2)c(F)cc1/C=N/NC(N)=O	33743148	OLRDOFVSAAORGP-LZYBPNLTSA-N	264.304	1.737	50	40	CDGB	
CCOC(=O)/C(C#N)=C1/C(=O)N(C)c2ccccc21	565383	HXVXOBMKFKWUMN-ZRDIBKRKSA-N	256.261	1.503	50	40	CDGB	
C=CCOc1ccc(/C=N/NC(=O)[C@@H](C)O)cc1OC	5531538	VROHJJGIJOOWFY-KXUVPBGPSA-N	278.308	1.091	50	40	CDGB	
O=C(CCl)NC[C@H]1CN(Cc2ccccc2)CCO1	20267927	HSJGTWKXELOOGF-ZDUSSCGKSA-N	282.771	1.242	50	40	CDGB	
O=C(NNC(=O)C1CCC1)c1cccc(Cl)c1	6221069	AAISKNJHROEJGC-UHFFFAOYSA-N	252.701	1.901	50	40	CDGB	
C/C(CC(=O)NC1CCCC1)=N\NC(=O)c1ccccn1	101159389	ARHLAIFUJPYDGM-WOJGMQOQSA-N	288.351	1.636	50	40	CDGB	
N#CC(=C=N)C1=C(C#N)[C@H](c2ccccc2)CC(=O)N1	33766253	LXDKFYCFOJPPGT-LBPRGKRZSA-N	262.272	1.766	50	40	CDGB	
COc1ccc(NC(=O)C(=O)N/N=C/c2cccnc2)cc1	2399964	VDDNXUBKAXAJHC-LICLKQGHSA-N	298.302	1.179	50	40	CDGB	
N#C/C(=C/c1ccc(N2CCC(Cl)=N2)cc1)C(N)=O	4503135	ZYTZEMVLMZYIHS-YFHOEESVSA-N	274.711	1.841	50	40	CDGB	
C/C(=N\NC(=O)CC#N)c1cc2ccc(O)cc2oc1=O	5446446	HNDALWSMSPYTAU-LZYBPNLTSA-N	285.259	1.252	50	40	CDGB	
CCCCNC(=O)NNC(=O)COc1ccccc1OC	7787316	XFQMDPXQGIBIPJ-UHFFFAOYSA-N	295.339	1.205	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)C(=O)NCc2ccccc2)cc1	32116926	LLSHVUVDLGSTPG-XDHOZWIPSA-N	295.342	1.762	50	40	CDGB	
C[C@H](c1ccccc1)n1c(C(=O)NN)c[nH]c1=S	225320271	DSKLCBMAIRSFMH-MRVPVSSYSA-N	262.338	1.758	50	40	CDGB	
CCN(CC)C(=O)[C@H]1C[C@@H]1I	97446507	ZFCGMGMQICLJSS-BQBZGAKWSA-N	267.110	1.678	50	40	CDGB	
CS(=O)(=O)[C@@H](Cl)[C@H](O)c1ccc(Cl)cc1	96518853	TUCJVZWLMKOTIT-RKDXNWHRSA-N	269.149	1.983	50	40	CDGB	
OC[C@@H](I)CC(F)(F)F	72265673	VHIMDDDEWZJNRY-VKHMYHEASA-N	253.989	1.735	50	40	CDGB	
O=C(NNC(=O)c1cnccn1)c1ccc(Cl)cc1	208205	XMRUGQJFSZJSKG-UHFFFAOYSA-N	276.683	1.205	50	40	CDGB	
O=C(CI)NCc1ccccc1	1721225	XPAMOMHSMMPECG-UHFFFAOYSA-N	275.089	1.738	50	40	CDGB	
COc1cccc(C(=O)NNc2nc(C)cc(C)n2)c1	360831	LXYIOJYMBFGFEN-UHFFFAOYSA-N	272.308	1.859	50	40	CDGB	
COC(=O)c1ccc(/C=N/NC(=O)CNC(C)(C)C)cc1	6563362	ZOKIZTCDYVUBCA-RQZCQDPDSA-N	291.351	1.311	50	40	CDGB	
CC(C)CC(=O)NNC(=O)c1cc(-c2ccccc2)[nH]n1	10161039	SDAJPBFIQZJQKQ-UHFFFAOYSA-N	286.335	1.884	50	40	CDGB	
CC(C)CC(=O)NNS(=O)(=O)c1cccc(Cl)c1	7386709	MOXIHSVSNDSQGD-UHFFFAOYSA-N	290.772	1.696	50	40	CDGB	
CNC(=O)[C@@]12CC[C@@](C)(C(=O)[C@@H]1Br)C2(C)C	16712951	XXOXPFUKTAFSGK-CQFDHEJISA-N	288.185	1.891	50	40	CDGB	
Cc1cc(C)n(CC(=O)NNC(=O)C2CCCCC2)n1	8292287	QXORXRTWPVJRNJ-UHFFFAOYSA-N	278.356	1.228	50	40	CDGB	
C[C@@H](SS(=O)(=O)O)/C(N)=N/Cc1ccccc1	31723279	QXROTHHPIPHXIO-MRVPVSSYSA-N	274.367	1.468	50	40	CDGB	
C[C@@H](Br)C(=O)NC[C@@H](O)c1ccccc1F	95097915	KBNZQKMZGOWDCT-GMSGAONNSA-N	290.132	1.759	50	40	CDGB	
N#CC1=C(N)OC2=C(C(=O)OC2)[C@H]1c1cccc(Cl)c1	5944276	QXEOMJATWHPASE-NSHDSACASA-N	288.690	1.959	50	40	CDGB	
CCSS[C@@]1(C)C(=O)N2CCC[C@H]2C(=O)N1C	1563008	AMAKPKHKNAQRQL-KWQFWETISA-N	274.411	1.567	50	40	CDGB	
CC[C@](C)(O)C#CCN(CCCl)CCCl	6412171	XKWJRGBSVVNGPH-NSHDSACASA-N	252.185	1.930	50	40	CDGB	
CN1C(=O)[C@H]2C[C@@H](Br)[C@@H](Br)C[C@@H]21	104279235	TUUZZRNQKSTHBQ-VZFHVOOUSA-N	296.990	1.764	50	40	CDGB	
Cn1cccc1C(=O)NNC(=O)C[C@H]1C[C@H]2CC[C@H]1C2	103241739	IHVATCHHNKDHOV-SDDRHHMPSA-N	275.352	1.612	50	40	CDGB	
O=C(CCl)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1	4206854	DEIQINIBCQYWIW-SNVBAGLBSA-N	279.789	1.184	50	40	CDGB	
NNC(=O)c1nc(Cl)c(Cl)c(N)c1Cl	25197333	WTTWCEILJTYVET-UHFFFAOYSA-N	255.492	1.228	50	40	CDGB	
CC(=O)N(C[C@H]1CCCN(C(=O)CCl)C1)C1CC1	79417161	ZCGDNFXNTDJVNF-NSHDSACASA-N	272.776	1.475	50	40	CDGB	
NC(=O)N/N=C(\C[C@H]1OC(=O)c2ccccc21)c1ccco1	5824042	GQDWRGMCFBRNHV-VVBXCHJUSA-N	299.286	1.954	50	40	CDGB	
C/C(=N\NC(=O)c1c(Cl)cnn1C)c1cccnc1	5381657	WIODIXYXWUSFCS-LZYBPNLTSA-N	277.715	1.623	50	40	CDGB	
O=C(C[n+]1ccccc1)N/N=C/c1ccc([N+](=O)[O-])s1	1678424	PTPPYNQMMMIESG-MDWZMJQESA-O	291.312	1.094	50	40	CDGB	
COc1ccccc1C=C/C=N/NC(=O)C[n+]1ccccc1	2033533818	OONTWLBIHHYWMP-ZJRXFVFWSA-O	296.350	1.798	50	40	CDGB	
O=C(NNC(=S)Nc1ccccc1)c1cnccn1	528740	FSHKTRNDVWEEIL-UHFFFAOYSA-N	273.321	1.108	50	40	CDGB	
O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1cnccn1	28595	WVMAGODKUKYCTR-VIZOYTHASA-N	271.236	1.149	50	40	CDGB	
N#C/C(=C1\CCCN1)c1nc(O)c2ccccc2n1	23623896	JPGHKCFCLFYEHN-KHPPLWFESA-N	252.277	1.953	50	40	CDGB	
NNC(=O)c1ccc(N2Cc3ccccc3C2)cc1	6816582	VCHPOVJYWYSWQW-UHFFFAOYSA-N	253.305	1.810	50	40	CDGB	
O=C(CNC1CCCCC1)N/N=C/c1ccccc1O	409388660	VDSDEVFVQWLBID-LICLKQGHSA-N	275.352	1.765	50	40	CDGB	
O=C(CCCC[C@@H]1CCSS1)Nc1nnn[nH]1	76963653	IPWDZSXQCMRPQM-SSDOTTSWSA-N	273.387	1.852	50	40	CDGB	
O=C(CN1CCCC1)N/N=C/C=C/c1ccccc1	3011473	FSOTWPNYFGXNPT-FYGXEABWSA-N	257.337	1.898	50	40	CDGB	
ClCCOC[C@@H]1CO[C@H]([C@@H]2CC[C@@H]3O[C@@H]3C2)O1	16137722	UOABVMCSUDYSAN-ZIQFBCGOSA-N	262.733	1.551	50	40	CDGB	
O=C(N/N=C/c1cccc(Cl)c1)C(=O)NC1CC1	8218735	JMBULMYJZORWON-VGOFMYFVSA-N	265.700	1.069	50	40	CDGB	
CCCOc1ccc(S(=O)(=O)NCCCl)cc1	3066423	AQFJSOPCPXPPGS-UHFFFAOYSA-N	277.773	1.993	50	40	CDGB	
CCCN1CCC2(CC1)C(C#N)=C(S)OC(=O)[C@H]2C#N	499656	RZLSLRKOVMXDGL-SNVBAGLBSA-N	291.376	1.840	50	40	CDGB	
C/C(=N\NC(=O)c1nc(C)cc(C)n1)c1ccccc1O	2279153	ZPSRTJUQYIFTFG-WOJGMQOQSA-N	284.319	1.953	50	40	CDGB	
O=C(O)CCCC(=O)NNc1ncnc2ccccc12	3399188	LMEBQPMKWSDEFJ-UHFFFAOYSA-N	274.280	1.328	50	40	CDGB	
CC(C)(C)OC(=O)NNC(=O)c1ccc(Cl)nc1	17398526	MSSLTJRDRVQRQW-UHFFFAOYSA-N	271.704	1.905	50	40	CDGB	
O=C(C[N+](=O)[O-])N/N=C/c1ccc(Br)cc1	18192399	YSSSHEOOHHUPHK-VZUCSPMQSA-N	286.085	1.176	50	40	CDGB	
C=CCNC(=S)NNC(=O)COc1ccc(CC)cc1	6489926	CZRCYCCAYAXURY-UHFFFAOYSA-N	293.392	1.309	50	40	CDGB	
N#C/C(=C/c1ccccc1OCC(=O)O)C(=O)NC1CC1	44867266	CAJNFRRCBNPGEI-XFFZJAGNSA-N	286.287	1.336	50	40	CDGB	
CC(C)Sc1ncc(C(=O)NN)c(N2CCCC2)n1	223460353	SZFTYPCJLBDODJ-UHFFFAOYSA-N	281.385	1.181	50	40	CDGB	
Cn1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cn1	253407866	WWEZIIQYBFKMOP-CYBMUJFWSA-N	298.346	1.871	50	40	CDGB	
Cc1ccc(CN2C[C@H](C(=O)NN)Oc3ccccc32)cc1	260746666	HEIGMYRGRCZXBJ-MRXNPFEDSA-N	297.358	1.753	50	40	CDGB	
Cn1cc(C(=O)N/N=C/c2ccc(F)cc2)ccc1=O	195746	YPBYZMXYYHNCKL-LZYBPNLTSA-N	273.267	1.288	50	40	CDGB	
O=C(N/N=C\c1cccnc1)c1ccccc1[N+](=O)[O-]	13113522	BXYKVVNZXJZQTH-DHDCSXOGSA-N	270.248	1.754	50	40	CDGB	
CCC(=O)NNC(=O)[C@H](C)SCc1ccccc1	69777542	AZACREYOHQMTKW-JTQLQIEISA-N	266.366	1.866	50	40	CDGB	
C/C(CC(=O)NC(C)(C)C)=N\NC(=O)c1cccc(O)c1	100922351	BFQBOYJXRHXSQR-LICLKQGHSA-N	291.351	1.803	50	40	CDGB	
NC(=O)N/N=C/c1cccn1-c1cccc(C(=O)O)c1	532370	RJEMKYBXJXHHIB-OVCLIPMQSA-N	272.264	1.178	50	40	CDGB	
C[C@]1(CO)CC[C@@H](CO)[C@@]1(C)CBr	4137289	YNMYGKIFOPCRMB-IVZWLZJFSA-N	251.164	1.789	50	40	CDGB	
CC(C)(C)C(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1	8556095	HGTQMRLEJCLDLJ-UHFFFAOYSA-N	265.269	1.402	50	40	CDGB	
CCN(CC)c1ccc(C(=O)NNC(=S)NC)cc1	5947294	OIEJCWBZYBDMAN-UHFFFAOYSA-N	280.397	1.272	50	40	CDGB	
O=C(N/N=C/c1ccc([N+](=O)[O-])o1)C1CCCC1	15933718	NGWMCIYRGKZDTH-KPKJPENVSA-N	251.242	1.828	50	40	CDGB	
O=c1c(Cl)c(Cl)cnn1CCBr	39153767	RMABZLBXMBMLAV-UHFFFAOYSA-N	271.929	1.945	50	40	CDGB	
COc1cccc(-n2c(C)cc(C(=O)NN)c2C)c1	223709853	XZFNFFBXHPEICI-UHFFFAOYSA-N	259.309	1.706	50	40	CDGB	
CCNC(=O)NNC(=O)c1ccc(-n2cccc2)cc1	49165573	SYIRFYKLYRPTED-UHFFFAOYSA-N	272.308	1.441	50	40	CDGB	
Cc1ccc(C=O)n1Cc1ccccc1C(=O)NN	226032688	XTHFZYCDNXRSLO-UHFFFAOYSA-N	257.293	1.261	50	40	CDGB	
O=C(N/N=C/c1ccc(S(=O)(=O)O)o1)c1ccccc1	4132370	PNTLBBPAKBGSSL-MDWZMJQESA-N	294.288	1.290	50	40	CDGB	
CC(C)c1ccc(C(=O)NNC(=O)CCCC(=O)O)cc1	2789305	YGQATFXUZDGKSL-UHFFFAOYSA-N	292.335	1.826	50	40	CDGB	
COc1ccc(C(=O)/C=C/NNC(=O)c2ccccn2)cc1	59381717	YBNGSUJBGXFZJZ-PKNBQFBNSA-N	297.314	1.721	50	40	CDGB	
Cc1cc(C(=O)NNC(=O)c2cnccn2)c(C)n1C1CC1	44897013	AECXFWVLSALUGL-UHFFFAOYSA-N	299.334	1.305	50	40	CDGB	
C[C@@H](OCc1ccccc1)C(=O)NNc1ncccn1	48151336	XYUDELKKJOLUJH-LLVKDONJSA-N	272.308	1.525	50	40	CDGB	
O=P(CCNCCO)(c1ccccc1)c1ccccc1	2345504	XNWABMYVECSLDF-UHFFFAOYSA-N	289.315	1.582	50	40	CDGB	
CC(=O)C1=C[C@@H](Br)[C@@H]([N+](=O)[O-])S1	9193747	AJEIXETYFABTDA-XINAWCOVSA-N	252.089	1.572	50	40	CDGB	
O=C(CBr)N1CCc2ccccc2C1	41705083	IXTRPIUOVNEKRQ-UHFFFAOYSA-N	254.127	1.966	50	40	CDGB	
CC(C)(C)OC(=O)NNc1ncccc1C(=O)O	81145958	RTMBGQQNIOJDIO-UHFFFAOYSA-N	253.258	1.631	50	40	CDGB	
COC(=O)[C@@H]1[C@H](Cl)[C@H](Cl)CN1C(=O)OC(C)(C)C	136721310	MVBSYSGTHGYKFP-PRJMDXOYSA-N	298.166	1.994	50	40	CDGB	
C=CCNC(=S)NNC(=O)CC[C@@H](O)CCCCC	13471601	UVQJAOQWHUTJCK-NSHDSACASA-N	287.429	1.389	50	40	CDGB	
CCCOc1ccc(C(=O)NNC(=O)c2ccncc2)cc1	5978809	FMDFUNXTXDVMNC-UHFFFAOYSA-N	299.330	1.945	50	40	CDGB	
CCOC(=O)N/N=C(\C)c1cc2ccc(O)cc2oc1=O	71328715	OQNVPRVTHYDJGM-OVCLIPMQSA-N	290.275	1.969	50	40	CDGB	
C[C@@H](Cl)C(=O)N[C@H]1CCCN(c2ncccn2)C1	37013208	UFRUZAPXNDWNAE-ZJUUUORDSA-N	268.748	1.189	50	40	CDGB	
CCC/C=N/NC(=O)CNC(=O)c1ccccc1Cl	4863313	ZHYQYOXIXBBZSL-LZYBPNLTSA-N	281.743	1.972	50	40	CDGB	
COc1ccccc1N(CCC(N)=O)C(=O)CCl	12504945	GPHHXVHDLHZLPR-UHFFFAOYSA-N	270.716	1.142	50	40	CDGB	
O=C(NNC(=O)N1CCCCC1)N1CCCCC1	39648521	FQULCJUGAORGIO-UHFFFAOYSA-N	254.334	1.292	50	40	CDGB	
NC(=O)N/N=C/c1ccc(-c2ccc(C(=O)O)cc2)o1	6221911	MWVLGPAMAJQAGA-VIZOYTHASA-N	273.248	1.647	50	40	CDGB	
O=C(CNC(=O)c1ccco1)N/N=C/c1ccccc1	1921974	FLNHYYCPYNCUFW-CXUHLZMHSA-N	271.276	1.160	50	40	CDGB	
CC1=C(C#N)[C@](NC(=O)CC(C)C)(C(F)(F)F)C(=O)N1	4653809	PUBPWRSHZZVWSJ-LLVKDONJSA-N	289.257	1.377	50	40	CDGB	
CCCCO[C@]1(C)OC(N)=C(C#N)C1=C(C#N)C#N	100245047	NTEDEPBXHVEWDQ-CYBMUJFWSA-N	258.281	1.587	50	40	CDGB	
C/C(=N/NC(=O)c1cc[nH]n1)c1cccc([N+](=O)[O-])c1	22017017	JWNGXPLFJIMTRN-ZSOIEALJSA-N	273.252	1.472	50	40	CDGB	
CCC12C[C@H]3C[C@H](C1)CC(C(=O)NNC(N)=O)(C3)C2	100394695	OJBBCSHJQQHJMY-UZXYAUHMSA-N	265.357	1.683	50	40	CDGB	
O=C(NNC(=O)c1csnn1)c1ccc(Cl)cc1	45323481	ISGXNGZTDDQPFG-UHFFFAOYSA-N	282.712	1.266	50	40	CDGB	
O=C(CCN1CCCC1)NNC(=O)c1ccc(Cl)cc1	18191664	LOMQDDPQWOLTTD-UHFFFAOYSA-N	295.770	1.587	50	40	CDGB	
CC(C)C(=O)NNS(=O)(=O)c1cccc(Cl)c1	9377342	MJWOCBAOBPAOOG-UHFFFAOYSA-N	276.745	1.306	50	40	CDGB	
CN(C)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)o1	408996046	NTBZMSRBBMPMGZ-OQLLNIDSSA-N	273.292	1.815	50	40	CDGB	
Cn1cnc([N+](=O)[O-])c1SC[C@@H](O)CCl	37868957	CNJVOEWQTNTABP-YFKPBYRVSA-N	251.695	1.020	50	40	CDGB	
COC(=O)/C(C#N)=C\c1cc2cc(OC)ccc2[nH]c1=O	421523	BAKSSVOZUKYOGU-WDZFZDKYSA-N	284.271	1.617	50	40	CDGB	
C[C@@H](CC(=O)O)CC(=O)OC(=O)C[C@@H](C)CC(=O)O	111858238	NTVLILWXLOBPJP-YUMQZZPRSA-N	274.269	1.058	50	40	CDGB	
O=C(CCl)Nc1cc(-n2cnnn2)ccc1Cl	37005788	IKNQBFJNQVMGPE-UHFFFAOYSA-N	272.095	1.493	50	40	CDGB	in-vitro
CC(C)CC(=O)NNS(=O)(=O)c1ccccc1Cl	7386747	XUEYYGVDNAULGK-UHFFFAOYSA-N	290.772	1.696	50	40	CDGB	
O=c1cc(CCl)nc(-c2cnn(CC(F)(F)F)c2)[nH]1	72226247	OGMYKRVAQJMZEK-UHFFFAOYSA-N	292.648	1.935	50	40	CDGB	
COc1ccccc1N1C[C@H](C(=O)Cl)CC1=O	45952876	RSPBVTVKYLMXBG-MRVPVSSYSA-N	253.685	1.814	50	40	CDGB	
COc1ccc(C(=O)Nc2ccc(CC(=O)NN)cc2)cc1	225315732	QTIZZEYCEDBUJW-UHFFFAOYSA-N	299.330	1.480	50	40	CDGB	
Cc1cccc(Nc2nc(CC(=O)NN)cs2)c1	223449209	NVQVCXQILUMTIS-UHFFFAOYSA-N	262.338	1.728	50	40	CDGB	
Cc1ccccc1NCC(=O)N/N=C\c1cccn1C	31879783	VPNMJAVKJPBADJ-YVLHZVERSA-N	270.336	1.896	50	40	CDGB	
N#C[C@H](NNC(=O)c1ccccc1O)c1ccccc1	1633721	XFTKNVFYPFAYMY-ZDUSSCGKSA-N	267.288	1.891	50	40	CDGB	
Cc1ccc(NC(=O)C(=O)N/N=C/c2ccncc2)cc1C	59459612	KYRQVPRXTHKWID-VCHYOVAHSA-N	296.330	1.787	50	40	CDGB	
COC(=O)/C(C#N)=C(/Nc1ccccc1)N1CCOCC1	104311185	KGWUPQZAVNOYRS-YPKPFQOOSA-N	287.319	1.339	50	40	CDGB	
Cc1ccsc1/C=N/NC(=O)C(=O)NC(C)(C)C	59435536	SUHBSEXIVZCTHT-NTUHNPAUSA-N	267.354	1.421	50	40	CDGB	
O=C(CCl)NC[C@H]1CCN(c2ccccc2)C1	57214342	WLULHBFMUJZNIV-LLVKDONJSA-N	252.745	1.868	50	40	CDGB	in-vitro
CCOC(=O)C(=O)NNc1ccccc1Br	1958496	LGITYDQJPRQJCH-UHFFFAOYSA-N	287.113	1.455	50	40	CDGB	
O=C(CCl)N[C@H](Cc1ccc(F)cc1)C(=O)O	2030285	OGLQHEOJWVIYAI-SECBINFHSA-N	259.664	1.176	50	40	CDGB	
Cc1cccc([C@@H](O)[C@@H](Br)S(C)(=O)=O)c1	96519051	HMCSGFRCLBATDS-ZJUUUORDSA-N	293.182	1.794	50	40	CDGB	
Cc1ccc(C(=O)[C@H](Br)S(C)(=O)=O)cc1	96517841	NFEXYQIVKXYNIT-SNVBAGLBSA-N	291.166	1.943	50	40	CDGB	
O=S1(=O)C=C(CBr)[C@H](Br)C1	5290508	XJVYJSDYAILMIK-RXMQYKEDSA-N	289.976	1.457	50	40	CDGB	
O=C(N/N=C\C=C\c1ccccc1)c1cnccn1	15986330	JCXNBBRWYGKTEL-GUSDSWBTSA-N	252.277	1.906	50	40	CDGB	
N#Cc1ccc(/C=N/NC(=O)c2ccccc2N)cc1	5390893	ZSFLIZNBDIHNSM-VCHYOVAHSA-N	264.288	1.904	50	40	CDGB	
Cc1ccc(CC(=O)NNC(=O)c2ccoc2C)cc1	577851	MOZPAGWJWASFHP-UHFFFAOYSA-N	272.304	1.900	50	40	CDGB	
Cc1ccnn1CC(=O)N/N=C/c1ccccc1O	532086	UXFPHUAUHGWZJM-RIYZIHGNSA-N	258.281	1.047	50	40	CDGB	
C=CCNC(=S)NNC(=O)[C@H](CC(C)C)C[C@H](C)O	13656020	SSTOEXOPPBZPDR-WDEREUQCSA-N	287.429	1.101	50	40	CDGB	
O=C(NNC(=O)[C@@H]1Cc2ccccc2O1)c1ccccc1	7239721	AIXXQKULRMWHSM-AWEZNQCLSA-N	282.299	1.451	50	40	CDGB	
COC(=O)c1cccc(-c2ccc(/C=N/NC(N)=O)o2)c1	33667197	PAQMNNCRRFKTTN-LZYBPNLTSA-N	287.275	1.735	50	40	CDGB	
COCCn1cc(-c2nc(CCl)cc(=O)[nH]2)cn1	72226249	JJENMZPNIIXGPK-UHFFFAOYSA-N	268.704	1.019	50	40	CDGB	
O=C(NNC(=S)N[C@@H]1C[C@@H]2C=C[C@H]1C2)c1cccnc1	1045550	ASJKZPIBOOENIN-JFGNBEQYSA-N	288.376	1.155	50	40	CDGB	
COc1ccc(C)cc1NC(=O)CNC(=O)CCl	2656597	KZUQPLKJLQVAHO-UHFFFAOYSA-N	270.716	1.297	50	40	CDGB	
C[C@H](NC(=O)C(=O)N/N=C/c1ccco1)c1ccccc1	3153224	NZEAHBJAQJTZGX-YAFRSCOQSA-N	285.303	1.607	50	40	CDGB	
CN(Cc1ccco1)C(=O)NNC(=O)c1ccccc1	48686171	ANWRXVDXYQCYMP-UHFFFAOYSA-N	273.292	1.766	50	40	CDGB	
O=C(N/N=C\C=N/NC(=O)c1ccco1)c1ccco1	18136363	ZOTVCMCRSPCJGL-GFIWHYBVSA-N	274.236	1.004	50	40	CDGB	
CC(=O)N/N=C/c1cc(C)n(-c2cccnc2)c1C	409013359	NCJSRTBABIUBCY-LZYBPNLTSA-N	256.309	1.959	50	40	CDGB	
CS(=O)(=O)c1ncc(CCl)n1Cc1ccco1	47219282	WGIILEYMTIBWSA-UHFFFAOYSA-N	274.729	1.667	50	40	CDGB	
CC1(C)[C@]2(CO)CC[C@]1(C(=O)O)[C@H]2Br	225515991	BUENEWIZQLXVKL-JMOVZRAMSA-N	263.131	1.633	50	40	CDGB	
C[C@@H](Cl)C(=O)NCc1n[nH]c(=O)c2ccccc12	5313240	UZQYYBVQBLLEJZ-SSDOTTSWSA-N	265.700	1.167	50	40	CDGB	
O=C(C[C@@H]1C=CCC1)NNC(=O)c1ccc2c(c1)OCO2	8141301	MGXKOEYWWKEPSA-SNVBAGLBSA-N	288.303	1.533	50	40	CDGB	
N#CCC(=O)NNC(=O)c1ccccc1Br	4957116	DBZVYYZYGOCQOB-UHFFFAOYSA-N	282.097	1.124	50	40	CDGB	
O=C(NNC(=O)c1ccc2c(c1)OCO2)c1ccccc1	2639495	PIJLXBPJGZKIBW-UHFFFAOYSA-N	284.271	1.490	50	40	CDGB	
CCOC(=O)/C(C#N)=C/c1ccc2c(c1)n(C)c(=O)n2C	566171	OJKOEXNQTCGROI-YRNVUSSQSA-N	285.303	1.347	50	40	CDGB	
Cc1cc(C(=O)NNC(=S)Nc2ccccc2C)no1	6614682	NDUSBGOBHVSZCH-UHFFFAOYSA-N	290.348	1.923	50	40	CDGB	
CCOC(=O)NNc1ccc([N+](=O)[O-])c2nonc12	4815343	SKGAEFZXPYLDAP-UHFFFAOYSA-N	267.201	1.204	50	40	CDGB	
CC(C)(C)OC(=O)NNC(=O)/C=C/c1ccco1	16044233	IVFASNRIBUDRSS-VOTSOKGWSA-N	252.270	1.849	50	40	CDGB	
Cc1ccc(C(=O)NNC(=O)c2ccco2)cc1F	7959941	RBWLVXNUVHIIGH-UHFFFAOYSA-N	262.240	1.802	50	40	CDGB	
O=C(N[C@@H]1CCCN(C(=O)CCl)C1)c1ccsc1	91353407	HVAGRMQBCIQYKK-SNVBAGLBSA-N	286.784	1.708	50	40	CDGB	
COc1cccc(/C=N/NC(=O)c2cccnc2)c1	254105	POWSWZVCYANQRY-CXUHLZMHSA-N	255.277	1.854	50	40	CDGB	
Cc1cc(NC(=O)CCl)ccc1-n1cnnn1	37013922	GLXHFTSDADJEBN-UHFFFAOYSA-N	251.677	1.148	50	40	CDGB	
C[C@]1(c2ccccc2)NC(=O)N(C(=O)CCl)C1=O	3345158	GRCIXMIUSYVHAK-GFCCVEGCSA-N	266.684	1.219	50	40	CDGB	
CCCNC(=O)C(=O)N/N=C/c1cc(Cl)ccc1O	6879431	BSDNTUNMMKAKBS-VIZOYTHASA-N	283.715	1.022	50	40	CDGB	
COC(=O)NNC(=S)NC(=O)/C=C/c1cccs1	1796943	BUPWGSQTLSXZTF-SNAWJCMRSA-N	285.350	1.023	50	40	CDGB	
O=C(CCl)NCc1cccc(N2CCCC2=O)c1	60273319	RSVQFDBYPXKWRZ-UHFFFAOYSA-N	266.728	1.668	50	40	CDGB	in-vitro
O=c1cc(CCl)nc2sc([C@H]3CCCO3)nn12	49538538	YNEVLOMLEBVBPC-SSDOTTSWSA-N	271.729	1.741	50	40	CDGB	
CCOC(=O)/C(C#N)=C/N(CCCl)CCCl	1615555	OMCKOZYHNGTNCP-CMDGGOBGSA-N	265.140	1.737	50	40	CDGB	
C=CCNC(=O)/C(C#N)=C/c1ccc(O)c(OC)c1	1781997	PLMDJFTVTRHSRQ-YRNVUSSQSA-N	258.277	1.610	50	40	CDGB	
CC1(C)C(CBr)=[N+]([O-])C(C)(C)N1O	1638178	DXZAIXOZCUYCQT-UHFFFAOYSA-N	251.124	1.552	50	40	CDGB	
COCCNC(=O)/C(C#N)=C/c1ccc(O)c(OC)c1	1912890	SMCVKTPEVZLIEW-YRNVUSSQSA-N	276.292	1.070	50	40	CDGB	
NNC(=O)Cn1c2ccccc2c(=O)c2ccccc21	4180820	RIVUQDWPRSTREQ-UHFFFAOYSA-N	267.288	1.145	50	40	CDGB	
Cc1cc(C(=O)NNC(=O)/C=C/c2ccco2)c(C)o1	5062754	DGRXMBJULXKUIL-AATRIKPKSA-N	274.276	1.964	50	40	CDGB	
COc1cc(O)cc(C[C@H](O)C[C@@H](O)C(Cl)Cl)c1	85907286	MMMZDSQYAMMVEG-GXSJLCMTSA-N	295.162	1.859	50	40	CDGB	biogenic,in-vitro
CC(=O)N/N=C/c1cccc(OC2CSC2)c1	566299	WXBQMCFHPUKJMA-AWNIVKPZSA-N	250.323	1.651	50	40	CDGB	
Cc1nonc1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1	370038	PJVZHXMHBHAIOY-WUXMJOGZSA-N	275.224	1.050	50	40	CDGB	
C=CCNC(=O)/C(C#N)=C/c1ccc(OC)c(O)c1	3304335	DNRBYQMMDGBQPX-YRNVUSSQSA-N	258.277	1.610	50	40	CDGB	
COc1ccccc1OCC(=O)N/N=C/c1cccnc1	510881	KUTRSFZOMWEURC-LICLKQGHSA-N	285.303	1.619	50	40	CDGB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCl	3885228	VPDJZJPSDLESAM-UHFFFAOYSA-N	290.772	1.423	50	40	CDGB	
CCOc1ccccc1NC(=S)NNC(=O)COC	6393901	BGDYGVOHNHKDSD-UHFFFAOYSA-N	283.353	1.049	50	40	CDGB	
Cc1nc(SC[C@H](O)CCl)c([N+](=O)[O-])[nH]1	5625745	ZWWUYKPJGJYICI-RXMQYKEDSA-N	251.695	1.318	50	40	CDGB	
O=C(N/N=C\c1ccc(O)cc1)c1ccc2c(c1)OCO2	30904732	HLRSTPCRCAAMCX-PXNMLYILSA-N	284.271	1.885	50	40	CDGB	
O=C(N/N=C/c1ccc2c(c1)OCCO2)c1cccnc1	248577	MCSWUGLGVPKLRY-RQZCQDPDSA-N	283.287	1.617	50	40	CDGB	
O=C(N/N=C/c1ccccc1O)[C@@H](O)c1ccccc1	27828	WHKXROBPWNTYIX-KNGSKEOJSA-N	270.288	1.576	50	40	CDGB	
C=CCOC(=O)[C@H]1CCC(=O)N1C(=O)C(Cl)Cl	5601034	GOMTXFLKUUWSLL-ZCFIWIBFSA-N	280.107	1.037	50	40	CDGB	
CC(C)c1ccc(/C=N/NC(=O)Cc2cc(O)n[nH]2)cc1	5799194	XRVBYLNTBHYTIL-CXUHLZMHSA-N	286.335	1.932	50	40	CDGB	
O=C(NNC(=O)C1CCCCC1)c1cccc([N+](=O)[O-])c1	512392	MPOSDMKNMSAPOR-UHFFFAOYSA-N	291.307	1.936	50	40	CDGB	
COc1ccc(C(=O)NNC(=O)Cc2ccccc2)cc1	68809	BJVRKPCYZSFHDT-UHFFFAOYSA-N	284.315	1.699	50	40	CDGB	in-vivo
O=[P@](O)(c1ccccc1)c1nccn1-c1cccnc1	3164469	NHHPONIZNWFFLP-UHFFFAOYSA-N	285.243	1.489	50	40	CDGB	
Cc1cccc(C)c1NC(=S)N/C=C(\C#N)C(N)=O	102977600	JWYYDZJSFZEWGW-JXMROGBWSA-N	274.349	1.483	50	40	CDGB	
CCOC(=O)NNC(=O)CCCc1cccs1	36310119	PSSBOUZTGJIYJG-UHFFFAOYSA-N	256.327	1.848	50	40	CDGB	
CC(C)NC(=O)NN=C1CCN(C(=O)C2CC2)CC1	64306815	IYEURPQDACITGW-UHFFFAOYSA-N	266.345	1.082	50	40	CDGB	
CCc1ccccc1Nc1nc(CC(=O)NN)cs1	223449823	PJGVAWIVFNBCJJ-UHFFFAOYSA-N	276.365	1.982	50	40	CDGB	
CC(C)C[C@H](NC(=O)c1ccccc1Cl)C(=O)NN	85400233	CMCIYDNTFFIPBM-NSHDSACASA-N	283.759	1.474	50	40	CDGB	
Cn1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)n1	253402558	OLJSDLFZAQXCCB-CYBMUJFWSA-N	298.346	1.871	50	40	CDGB	
O=C1N[C@H](Cc2cccc(Br)c2)C(=O)O1	1772714633	ARBGGKXPWWGPCV-MRVPVSSYSA-N	270.082	1.627	50	40	CDGB	
CCOC(=O)CC/C(=N/NC(N)=O)c1ccccc1	16951720	IVEPTQXZYBJWCG-PTNGSMBKSA-N	263.297	1.402	50	40	CDGB	
Oc1ccnc(SSc2nccc(O)n2)n1	17420921	NJINJSNLLJGLRK-UHFFFAOYSA-N	254.296	1.477	50	40	CDGB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1C(=O)CCl	11919344	VEQMDBFUBDADIO-SECBINFHSA-N	290.772	1.281	50	40	CDGB	
O=C(Cc1ccc(Br)cc1)NNC(=O)C1CC1	26968364	HCXCPDUEHNZQRL-UHFFFAOYSA-N	297.152	1.549	50	40	CDGB	
O=C(Cc1ccccc1)NNC(=O)[C@@H]1CC=CCC1	243171	MICKIOCYIUPUDX-CYBMUJFWSA-N	258.321	1.733	50	40	CDGB	
O=C(CCl)NCCCn1cc(Br)cn1	2777508	XQULWLRSUUNWCZ-UHFFFAOYSA-N	280.553	1.391	50	40	CDGB	
N#CC(C#N)=Cc1cc([N+](=O)[O-])ccc1N1CCOCC1	59305820	LLCCHTYNTIEJHE-UHFFFAOYSA-N	284.275	1.862	50	40	CDGB	
CCOC(=O)c1ccc(NNC(C)=O)c([N+](=O)[O-])c1	4310067	SGPJORXZSYJPDS-UHFFFAOYSA-N	267.241	1.235	50	40	CDGB	
O=C1Nc2ccccc2/C1=N\NC(=O)c1c(O)cccc1O	6557787	DKUPJFFOXQEWKS-UHFFFAOYSA-N	297.270	1.184	50	40	CDGB	
O=C(NNC(=O)[C@H]1CSc2ccccc2O1)C1CC1	95957723	RUIKKSCOWWSICZ-SNVBAGLBSA-N	278.333	1.097	50	40	CDGB	
CS(=O)(=O)[C@@H](Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1	96518845	XLVDBUSXHDYREZ-RKDXNWHRSA-N	279.701	1.238	50	40	CDGB	
CC(C)(C)CC(=O)NNC(=O)c1cccc([N+](=O)[O-])c1	12764336	QMMMABAGBCJPON-UHFFFAOYSA-N	279.296	1.792	50	40	CDGB	
CC(C)Oc1ccc(C(=O)NNC(=O)c2ccncc2)cc1	569104	TWQAZRHUBIHHIC-UHFFFAOYSA-N	299.330	1.944	50	40	CDGB	
CS(=O)(=O)OCC(CCl)(CCl)CCl	1632234	JUIARHVJVBNNEA-UHFFFAOYSA-N	269.577	1.665	50	40	CDGB	
C[C@@H](NC(=O)CCl)[C@H]1COc2ccccc2O1	4954547	SHBNTYGSPAHHFU-LDYMZIIASA-N	255.701	1.570	50	40	CDGB	
O=C(N/N=C\c1ccccc1)NNC(=O)c1ccccc1	104064821	NYMHGPNFLJXEDQ-WJDWOHSUSA-N	282.303	1.665	50	40	CDGB	
C[C@@H](Cl)C(=O)N1CCN(c2ccccc2O)CC1	37497785	NSASSQITGUVWTJ-SNVBAGLBSA-N	268.744	1.668	50	40	CDGB	in-vitro
CNC(=O)NNC(=O)c1cccc(Br)c1	3187555	RNZGOEZENYRXJN-UHFFFAOYSA-N	272.102	1.023	50	40	CDGB	
C[C@H]1C[C@@H]1C(=O)NNC(=O)c1ccccc1Br	17358783	AEIPDDOZQNKCBE-CBAPKCEASA-N	297.152	1.866	50	40	CDGB	
CSc1ccc(/C=N/NC(=O)C(=O)N2CCCC2)cc1	4525704	MQOQEBUFHRMSJW-XNTDXEJSSA-N	291.376	1.481	50	40	CDGB	
CC(C)CNC(=O)[C@H]1CCCN1C(=O)CBr	72207515	HOULEYHXGQWEHJ-SECBINFHSA-N	291.189	1.145	50	40	CDGB	
Cc1nn(C)c(F)c1/C=N/NC(=O)c1ccoc1C	252511066	ZSXWTLWWIGKDIF-MKMNVTDBSA-N	264.260	1.533	50	40	CDGB	
Cc1ccc(CN[C@H]2CS(=O)(=O)C[C@@H]2Cl)cc1	575420676	JAIMWYYZXPDSMI-RYUDHWBXSA-N	273.785	1.489	50	40	CDGB	
O=C1N[C@H](Cc2ccc(Br)cc2)C(=O)O1	1772714894	BUGWJICHIAANFI-MRVPVSSYSA-N	270.082	1.627	50	40	CDGB	
O=NN(CCCl)C(=O)N[C@@H]1CCC[C@H](C(=O)O)C1	5134431	JGNCPDIXBOCXTN-JGVFFNPUSA-N	277.708	1.562	50	40	CDGB	
Cc1cc[n+](CC(=O)N/N=C/c2c[nH]c3ccccc23)cc1	5541786	GXHIKTSWRMNUNN-UHFFFAOYSA-O	293.350	1.914	50	40	CDGB	
CCN(CC)c1ccc(/C=N/NC(N)=O)c(O)c1	3525132	PLNCSBAFXHUSOO-RIYZIHGNSA-N	250.302	1.241	50	40	CDGB	
CO[C@]1(c2ccccc2)OC(N)=C(C#N)C1=C(C#N)C#N	101356883	BZZCLQZGWYHYPJ-OAHLLOKOSA-N	278.271	1.554	50	40	CDGB	
CNC(=O)[C@H]1C(S)=NC(N)=C(C#N)[C@H]1c1ccccc1	481742	UMACFRGFIPWFNX-MNOVXSKESA-N	286.360	1.168	50	40	CDGB	
CC[C@@](C)(C(=O)NN)N1CCN(c2ccc(F)cc2)CC1	22123813	RBQJRUGLQPDNIV-HNNXBMFYSA-N	294.374	1.106	50	40	CDGB	
O=C(N/N=C\c1ccc([N+](=O)[O-])cc1)c1cnccn1	33089287	WYNIAZGJCLHKPV-CHHVJCJISA-N	271.236	1.149	50	40	CDGB	
N#C/C(=C\c1ccc(F)cc1)C(=O)N1CCOCC1	245711	QJCZWDDKSLASTP-FMIVXFBMSA-N	260.268	1.591	50	40	CDGB	
O=C(CNC(=O)c1ccccc1)N/N=C\c1ccccc1O	17041633	WOZSVDDSXXRWDT-ZDLGFXPLSA-N	297.314	1.272	50	40	CDGB	
IC[C@@H]1CN[C@@H](N2CCCC2)S1	19322616	GTYBNTVPQFXEQY-SFYZADRCSA-N	298.193	1.506	50	40	CDGB	
Cc1cc(/C=N/NC(N)=O)c(C)n1NC(=O)c1ccccc1	8334491	ZKUHNHUKXQTVBM-RQZCQDPDSA-N	299.334	1.491	50	40	CDGB	
O=C(CCl)N1CCN(Cc2ccsc2)CC1	37654091	WPOQXWCCIJIZAH-UHFFFAOYSA-N	258.774	1.631	50	40	CDGB	in-vitro
COc1ccc(NC(=O)[C@@H]2CC(=O)NC(C)=C2C#N)cc1	8570091	BTGVDZOPTPJIQK-GFCCVEGCSA-N	285.303	1.567	50	40	CDGB	
COc1cc(/C=N/NC(C)=O)c([N+](=O)[O-])cc1OC	558826	CAAHJYGCRAQNLX-WUXMJOGZSA-N	267.241	1.082	50	40	CDGB	
COc1ccccc1/C=N/NC(=O)CC(=O)NC(C)C	59515302	LUYKXAWQCJYMKU-OQLLNIDSSA-N	277.324	1.060	50	40	CDGB	
N/C(CSc1ccccc1)=N\NC(=O)c1ccncc1	4090084	STEUTWNVMIULPZ-UHFFFAOYSA-N	286.360	1.876	50	40	CDGB	
Cc1n[nH]c2c1[C@H](c1cccc(O)c1)C(C#N)=C(N)O2	18286086	NEGLIROVJFKWNW-GFCCVEGCSA-N	268.276	1.642	50	40	CDGB	
O=C(N/N=C\c1ccc(Br)cc1)c1nc[nH]n1	34744330	DILQEBVWHRIMHE-ACAGNQJTSA-N	294.112	1.331	50	40	CDGB	
O=C(CCl)NC[C@H]1CCN(Cc2ccccc2)C1	79393656	NKOWSGXNYJZBTF-CYBMUJFWSA-N	266.772	1.864	50	40	CDGB	
CCS(=O)(=O)[C@H](Cl)[C@@H](O)c1ccc(N)cc1	96518930	QQHHCROJCCIDFV-UWVGGRQHSA-N	263.746	1.302	50	40	CDGB	
COc1cc(OC)c(OC)cc1/C=C(\C#N)C(=O)O	16194839	PUNLJINDWZWONF-RUDMXATFSA-N	263.249	1.704	50	40	CDGB	
C[C@]1(Br)CCS(=O)(=O)[C@@H]1Br	2454662	VFLLUBBHJXSHEI-WHFBIAKZSA-N	291.992	1.680	50	40	CDGB	
Cc1ccsc1/C=N/NC(=O)C(=O)NC(C)C	59435532	KWCLRDNBOAFWDW-WUXMJOGZSA-N	253.327	1.031	50	40	CDGB	
C/C(=N\NC(=O)c1cccnc1)c1ccc2c(c1)OCO2	5382121	JIVXDJSAZRGGEZ-LICLKQGHSA-N	283.287	1.964	50	40	CDGB	
CC(C)CC(=O)[C@H](C[C@@H](Cl)[N+](C)(C)C)C(=O)O	71404766	FDWKEUUDYNLJTN-ONGXEEELSA-O	264.773	1.964	50	40	CDGB	
COc1cc(/C=C\C(C)=N\NC(N)=O)cc(OC)c1OC	31961034	OVIFDCAGARUJNP-CCKMTBCVSA-N	293.323	1.770	50	40	CDGB	
CNC(=O)/C(C#N)=C/c1c[nH]c2c(OC)cccc12	40286753	PJMKNFSRGPPWEC-RMKNXTFCSA-N	255.277	1.829	50	40	CDGB	
OB(O)c1ccc(OCCCCCc2ccccc2)nc1	299862932	OBPDBHJKBFXVRN-UHFFFAOYSA-N	285.152	1.553	50	40	CDGB	
COC(=O)/C(C#N)=C1\NC(=O)C[C@@H](c2ccccc2)[C@@H]1C#N	17253716	ROOZMSDNCRRZJK-DCMULQSBSA-N	295.298	1.381	50	40	CDGB	
CCCC[C@@]1(C(=O)OCC)CCC/C1=N\NC(N)=O	5421320	XYOYQCHTBRLTEF-QQFZQELXSA-N	269.345	1.934	50	40	CDGB	
OB(O)c1cc(C(F)F)ccc1Br	1848351049	HCVNCINTUVGKKN-UHFFFAOYSA-N	250.835	1.067	50	40	CDGB	
O=C(CCl)NCC(=O)Nc1ccc(F)c(F)c1F	2635401	CFYTVQHDJRAHSH-UHFFFAOYSA-N	280.633	1.397	50	40	CDGB	
O=C(NNC(=O)[C@@H]1C[C@H]2CC[C@@H]1C2)c1ccccc1	4975639	HMQMKEJKFYVJIV-CYZMBNFOSA-N	258.321	1.884	50	40	CDGB	
N#CC1=C(N)NC(C(C#N)C#N)=C(C#N)C12CCCCC2	101025538	LKAPHTUTRRUVQF-UHFFFAOYSA-N	278.319	1.675	50	40	CDGB	
Cc1cccc(OCC(=O)N/N=C/c2cccn2C)c1	547003	RNTZYXKPKLGEIH-MHWRWJLKSA-N	271.320	1.863	50	40	CDGB	
CS(=O)(=O)O[C@H]1CCCC[C@@H]1Br	4480739	YDSDLGSZVILDDE-BQBZGAKWSA-N	257.149	1.669	50	40	CDGB	
CC1(CC(=O)NNC(=S)Nc2ccccc2)OCCO1	338021	ROGARDZRVOSTOK-UHFFFAOYSA-N	295.364	1.157	50	40	CDGB	
CC(C)CNC(=O)CC(=O)N/N=C/c1ccccc1Cl	3057754	XTYNVIDSKSBXKS-RQZCQDPDSA-N	295.770	1.952	50	40	CDGB	
CC(=O)N[C@H](NC(=O)c1ccccc1)C(Cl)Cl	3137362	OGZUQVIKBHMHON-SNVBAGLBSA-N	275.135	1.682	50	40	CDGB	
CN(C)/C=C(\C#N)C(=O)N/N=C/c1ccc(Cl)cc1	3190036	KQKWWKCTEXPHEE-SYMUILLISA-N	276.727	1.759	50	40	CDGB	
C#CCn1c(C)c(/C=N/NC(N)=O)c2ccccc21	107614235	NAUDLOWCFDHLMV-CXUHLZMHSA-N	254.293	1.585	50	40	CDGB	
C[C@H]1CCC[C@@H](C)N1c1nc(N)nc(CCl)n1	20153884	UDMDQDOJNKQAGX-OCAPTIKFSA-N	255.753	1.960	50	40	CDGB	
Cc1ccc(C(=O)NNC(=O)N2C[C@H](C)O[C@@H](C)C2)cc1	9256282	JECKPGMWRYHLKL-RYUDHWBXSA-N	291.351	1.459	50	40	CDGB	
COc1cccc2c1N(CC(=O)NN)C(C)(C)C[C@@H]2C	223190121	MKYGFUGVAGPBCO-JTQLQIEISA-N	277.368	1.777	50	40	CDGB	
COC(=O)C1=C(CCl)NC(=O)N[C@@H]1c1ccsc1	96515892	FWIFSFPVNDIHBV-SECBINFHSA-N	286.740	1.768	50	40	CDGB	
O=P(N(CCCl)CCCl)(N1CC1)N1CC1	95705474	SXWVJYCMAMRIMY-UHFFFAOYSA-N	272.116	1.505	50	40	CDGB	
CCOC(=O)[C@H](Br)C[n+]1ccc(C)cc1	70791	XDJCGZKGEBXFMZ-SNVBAGLBSA-N	273.150	1.609	50	40	CDGB	
C[C@@]1(O)[C@@H]2[C@H]3[C@H]4[C@@H](I)[C@@H]5[C@@H]3[C@@H]2[C@@H]5[C@@H]41	104188417	CLTFPOYVGDADLT-ZRAGXPNKSA-N	288.128	1.539	50	40	CDGB	
COc1ccccc1NC(=O)CCNC(=O)[C@H](C)Cl	8733049	NWYJPIAECPIWGI-VIFPVBQESA-N	284.743	1.767	50	40	CDGB	
O=[N+]([O-])c1cnn(CCN2CCSSCC2)c1	89764494	IUGQZSWSYWJOKK-UHFFFAOYSA-N	274.371	1.488	50	40	CDGB	
CC(C)=C[C@@H]1[C@H](C(=O)NNC(=O)[C@@H]2CCCO2)C1(C)C	32259949	FXJRPNNOZVURDX-GRYCIOLGSA-N	280.368	1.551	50	40	CDGB	
COc1cccc(C(=O)N2NC(=O)C=CC2=C(C#N)C#N)c1	5489960	OKGUOZIBXZTKLI-UHFFFAOYSA-N	294.270	1.040	50	40	CDGB	
O=C(CCl)NNC(=O)c1cc2ccccc2cc1O	6244282	YKXSKOINRRHQPF-UHFFFAOYSA-N	278.695	1.545	50	40	CDGB	
COc1ccc(CC(=O)N/N=C/c2ccc[nH]2)cc1	587287	SVFCTPMQFGWRDZ-MHWRWJLKSA-N	257.293	1.716	50	40	CDGB	
O=C(NNC(=O)C1(c2ccc(F)cc2)CC1)c1ccccn1	44268534	AJUVTXRPHFQFLL-UHFFFAOYSA-N	299.305	1.714	50	40	CDGB	
O=C(C[C@H]1C=CCC1)NNC(=O)c1ccccc1O	12751007	URTXFKVMLNDULY-JTQLQIEISA-N	260.293	1.510	50	40	CDGB	
Cn1cccc1C(=O)NNC(=O)Cc1ccccc1	8753739	MSCDEHSZUBDEGH-UHFFFAOYSA-N	257.293	1.029	50	40	CDGB	
C[C@@]1(c2ccccc2)C(C#N)=C(S)NC(=O)[C@@H]1C#N	6621754	RZSQEPPLQLZMSM-HZMBPMFUSA-N	269.329	1.879	50	40	CDGB	
NNC(=O)/C=C/c1cccc(OCc2cccnc2)c1	216897379	MIIGWVULNPRRCJ-VOTSOKGWSA-N	269.304	1.664	50	40	CDGB	
CC(C)(C)OC(=O)N[C@@H]1CCCN(C(=O)CCl)C1	79408678	KYZSQSTWSWLRJM-SECBINFHSA-N	276.764	1.741	50	40	CDGB	
O=C(CCl)N[C@@H]1CCCN(c2nccs2)C1	43220345	CAJRIZXEJLTKQU-MRVPVSSYSA-N	259.762	1.467	50	40	CDGB	
Cc1ccc(OCC(=O)NNC(=O)c2cccnc2)cc1	367990	OCKOIKRAMXJLPP-UHFFFAOYSA-N	285.303	1.230	50	40	CDGB	
C[C@@]12CC[C@@H](C(=O)OC1=O)[C@]2(C)CBr	101274319	XXLWKJYZTYWDNT-QUNWWBBNSA-N	261.115	1.887	50	40	CDGB	
Cc1nc2sc(CCl)nn2c(=O)c1Cl	1646717	MJLAHAYNUHEFKW-UHFFFAOYSA-N	250.110	1.852	50	40	CDGB	
C=CCNC(=S)NNC(=O)c1cc(Cl)ccc1OC	13685394	UEDWVBDHDNKQLG-UHFFFAOYSA-N	299.783	1.644	50	40	CDGB	
N#CCC(=O)N/N=C/c1ccc(N2CCCC2)c(F)c1	409066547	BAQFPPAUYLQMIO-LICLKQGHSA-N	274.299	1.790	50	40	CDGB	
Cc1ccc2c(Cl)c(C(=O)NCC(=O)NN)sc2c1	408970372	GXEOMGWFDQNCKT-UHFFFAOYSA-N	297.767	1.583	50	40	CDGB	
CCCCOc1ccc(/C=C/C(=O)NNC(N)=S)cc1	62715083	SODIBDNQDSJNHE-RMKNXTFCSA-N	293.392	1.743	50	40	CDGB	
CCOC(=O)C1=C(C)NC(O)=C(C#N)[C@@H]1c1ccncc1	36476301	MKJWIRZKPSQEPD-ZDUSSCGKSA-N	285.303	1.899	50	40	CDGB	
COc1ccc([N+](=O)[O-])cc1N1C[C@H](C(=O)Cl)CC1=O	45953038	KYRYMQQNCXEABR-SSDOTTSWSA-N	298.682	1.722	50	40	CDGB	
CC(=O)Nc1ccc(N2C[C@@H](C(=O)Cl)CC2=O)cc1	45953765	IHOCSWFLNPGCFA-VIFPVBQESA-N	280.711	1.763	50	40	CDGB	
O=C(N/N=C/c1ccccc1O)c1n[nH]c2c1CCCC2	192269	UIKJNKPXBQOSEG-CXUHLZMHSA-N	284.319	1.758	50	40	CDGB	
COc1ccc(OC)c(/C=C(\C#N)C(=O)NC2CC2)c1	7065838	OVTGCXSAQBRBJI-YRNVUSSQSA-N	272.304	1.889	50	40	CDGB	
O=C(C[n+]1ccccc1)N/N=C/c1ccccc1F	2705155	YTDGIEBTOLRMFU-MHWRWJLKSA-O	258.276	1.264	50	40	CDGB	
Cc1ccccc1C(=O)NNC(=O)c1ccccc1O	281954	MXHCBAVLJVFBQW-UHFFFAOYSA-N	270.288	1.775	50	40	CDGB	
Cc1ccc(N(C(=O)CCl)[C@H]2C=CS(=O)(=O)C2)cc1	11770576	JZSGIOBCCHCOBI-LBPRGKRZSA-N	299.779	1.878	50	40	CDGB	
CN1C(=O)/C(=N/NC(=O)c2ccc(F)cc2)c2ccccc21	4740781	NQHZBPXLJJRXPF-NBVRZTHBSA-N	297.289	1.936	50	40	CDGB	
O=C(NNC(=O)c1ccc(Cl)cc1F)c1cnccn1	12841646	SNVNINHFQTVYNS-UHFFFAOYSA-N	294.673	1.344	50	40	CDGB	
CC1=NN=C(O)[C@H]1CC(=O)N/N=C/c1sccc1C	9332924	PHPYRQKMWXXSHP-CVSYOPMASA-N	278.337	1.859	50	40	CDGB	
N#C/C(=C\c1ccc(O)cc1)C(=O)N1CCOCC1	35657521	CQLUWTPEDYOPNT-FMIVXFBMSA-N	258.277	1.158	50	40	CDGB	
O=C(N/N=C/c1cccc(O)c1)c1ccccc1O	254139	AXQNMXSAYHDNGA-OQLLNIDSSA-N	256.261	1.862	50	40	CDGB	
COc1ccc(C(=O)Nc2ccc(C(=O)NN)cc2)cc1	6018207	OEXRIOAFNWXUHC-UHFFFAOYSA-N	285.303	1.551	50	40	CDGB	
CCO[C@H]1OC(C(N)=O)=C[C@@H](C)[C@@H]1Br	3846093	SLOAFIKDAJDGIJ-SHRPOTNHSA-N	264.119	1.148	50	40	CDGB	
COc1ccc(/C=C(\C#N)C(=O)N(C)C)cc1[N+](=O)[O-]	1106490	UJTKYZBJXXCQHB-UXBLZVDNSA-N	275.264	1.599	50	40	CDGB	
CCCC[C@H](C[C@@H](O)COCC(C)C)C(=O)NN	2268700	CVKKNZYHCVOMGZ-VXGBXAGGSA-N	260.378	1.206	50	40	CDGB	
CCc1ccc(C(=O)NNC(=O)c2ccco2)cc1	12740702	AUHWTPWAJNVCSV-UHFFFAOYSA-N	258.277	1.917	50	40	CDGB	
O=C(CCl)NC(=O)Nc1ccc2c(c1)OCO2	4218728	YOYYUOUKNAYOFU-UHFFFAOYSA-N	256.645	1.302	50	40	CDGB	
CCOc1cc(/C=C/C(=O)NN)ccc1OC(C)C	216883573	XRXKQFBJZSZYCK-SOFGYWHQSA-N	264.325	1.876	50	40	CDGB	
CN(C[C@H]1CCN(C(=O)OC(C)(C)C)C1)C(=O)CCl	79392463	YPXQUWMBRDYKSQ-SNVBAGLBSA-N	290.791	1.941	50	40	CDGB	
CCOC(=O)NN/C(S)=N/P(=O)(OCC)OCC	5575137	MDXTVTDNQHILQX-UHFFFAOYSA-N	299.289	1.704	50	40	CDGB	
Cc1cc(C)n(CC(=O)N/N=C/c2ccncc2)n1	188690	BXXDRKQPMDVPFW-OVCLIPMQSA-N	257.297	1.045	50	40	CDGB	
C[C@@H]1CN[P@@](=O)(N(CCCl)CCCl)O1	1715265	QOFSLGSIIWFEPT-UOWDBTKRSA-N	261.089	1.882	50	40	CDGB	
CCOC(=O)[C@]1(CCOC(C)=O)CCCC[C@@]1(O)C#N	100333905	DDYXIJSBNQFUKN-ZIAGYGMSSA-N	283.324	1.318	50	40	CDGB	
CN1C(=O)/C(=N\NC(=O)c2ccco2)c2ccccc21	100537233	OABKHWMTAHJLEU-QINSGFPZSA-N	269.260	1.390	50	40	CDGB	
COc1ccc(/C=N\NC(=O)[C@H](O)c2ccccc2)cc1	31729562	LSZGMPAKWTZHKG-QJISPJEISA-N	284.315	1.879	50	40	CDGB	
CC(C)(C)OC(=O)Nc1ccc(C(=O)NN)cc1	90612986	YWRWAKQWUBSUOG-UHFFFAOYSA-N	251.286	1.637	50	40	CDGB	
CS(=O)(=O)[C@@H](Cl)[C@@H](O)c1cccc(Cl)c1	96518839	DXXIRJFXKWJQKH-DTWKUNHWSA-N	269.149	1.983	50	40	CDGB	
Cn1cccc1-c1cc(C(=O)N/N=C/c2ccccn2)[nH]n1	232653	WMXGBZTYTIJIFZ-LICLKQGHSA-N	294.318	1.574	50	40	CDGB	
CN(C)c1nc(N)nc(/C(C#N)=C/[C@H]2C[C@H]3C=C[C@H]2C3)n1	100139873	WYFBVYZBLOGOFH-DWASHKKJSA-N	282.351	1.639	50	40	CDGB	
C/C(=N\NC(=O)c1cc(C)n[nH]1)c1cccc([N+](=O)[O-])c1	257658	ZLILYABRUIQIJH-OQLLNIDSSA-N	287.279	1.780	50	40	CDGB	
OCC#CCN(CCBr)CCBr	1561302	HZSXHJXCGLNLJG-UHFFFAOYSA-N	299.006	1.074	50	40	CDGB	
CCCCNC(=O)C(=O)N/N=C/c1ccc(OCC)cc1	3009162	YOMDESJBFHBVCX-GZTJUZNOSA-N	291.351	1.452	50	40	CDGB	
O=C(CCl)NC(=O)c1ccc(OC(F)F)cc1	3249864	HCJVYXDZZNGMNN-UHFFFAOYSA-N	263.627	1.783	50	40	CDGB	
O=CN/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	4951209	HBURWRRPCYGRHB-NTUHNPAUSA-N	259.221	1.935	50	40	CDGB	
C[C@@]12C[C@H](OC1=O)[C@H](Br)C[C@@H]2C(=O)O	104290177	IXVHQBAAHQDSCF-SPPFEBNGSA-N	263.087	1.176	50	40	CDGB	
COc1cc(/C=C/C(=O)NN)ccc1OCC(C)C	216883381	KRYQNLMDPMZITQ-FNORWQNLSA-N	264.325	1.733	50	40	CDGB	
CC(C)(C)OC(=S)N[C@H]1CS(=O)(=O)C[C@H]1Cl	40167656	ZGDRQBLIBRONQY-RQJHMYQMSA-N	285.818	1.080	50	40	CDGB	
Cc1ccc(C)c(NS(=O)(=O)NCCCl)c1	618255069	HGUDRLNEEDQROB-UHFFFAOYSA-N	262.762	1.789	50	40	CDGB	
C=C(C)[C@@H]1CC=C(C)/C(=N\NC(=O)C(=O)NC2CC2)C1	102221616	ZDSVTPYIPNZXLA-XSKXUOKSSA-N	275.352	1.670	50	40	CDGB	
COc1cccc(NC(=O)C(=O)NN=C2CCCC2)c1	59515776	AYWZKTDOEMVCFK-UHFFFAOYSA-N	275.308	1.680	50	40	CDGB	
C[C@@]12CC3CC(C(=O)NNC(N)=O)(C1)C[C@@](C)(C3)C2	100318138	WXOVAVXCJROWQY-XBNWETJKSA-N	265.357	1.683	50	40	CDGB	
CC[C@H](CCC(=O)NNC(=O)c1ccc(O)cc1)C(=O)O	2376160	VFPGIKICUAKOIQ-SECBINFHSA-N	294.307	1.044	50	40	CDGB	
CCOc1nc(C(=O)NNC(=O)c2cc(C)oc2C)co1	96012252	WEZYNZHFSTVRCZ-UHFFFAOYSA-N	293.279	1.358	50	40	CDGB	
O=C(CCNC(=O)C(F)(F)F)NNc1ccccc1	9694713	GWKZEFFFMZFMNW-UHFFFAOYSA-N	275.230	1.198	50	40	CDGB	
CC(C)(C)OC(=O)NCC(=O)NNC(=O)c1cccs1	49397671	BVCAWBJHHDUJOU-UHFFFAOYSA-N	299.352	1.034	50	40	CDGB	
O=C(Cc1ccccc1[N+](=O)[O-])NNC(=O)c1ccccc1	5824670	DOLPMJIJUTYNKY-UHFFFAOYSA-N	299.286	1.599	50	40	CDGB	
C[C@@H]1C[C@@H]1C(=O)N/N=c1/sc2ccccc2n1C	102805588	KEJHPUOINPJVTI-HOHFVJTFSA-N	261.350	1.828	50	40	CDGB	
Cc1cccc(/C=N/NC(=O)CC2(C)OCCO2)c1	566090	CCIAGWFNXKZBBS-XNTDXEJSSA-N	262.309	1.598	50	40	CDGB	
COc1ccc(Cl)cc1/C=N/NC(=O)CC#N	567377	DZMHISSGFPJPNL-VGOFMYFVSA-N	251.673	1.712	50	40	CDGB	
O=C(N/N=C/c1ccc2ncccc2c1)c1cnccn1	12524221	OBZMNZKPKZIGJP-DJKKODMXSA-N	277.287	1.789	50	40	CDGB	
O=C(NNC(=O)N1CCOCC1)c1ccccc1Cl	27337118	HXLAERZGCNMPLH-UHFFFAOYSA-N	283.715	1.027	50	40	CDGB	
CS/C(Nc1ccc(F)c(F)c1)=C(\C#N)C(N)=O	67172699	RCKPRKIKALRILY-YRNVUSSQSA-N	269.276	1.960	50	40	CDGB	
Cc1nc2sccn2c1C(=O)N/N=C/c1cccnc1	32126371	HEZLIECZIJJDOQ-OVCLIPMQSA-N	285.332	1.863	50	40	CDGB	
CS(=O)(=O)[C@H](Br)C(=O)c1cccc(F)c1	96517847	BFFXJXGRHIBPTG-VIFPVBQESA-N	295.129	1.774	50	40	CDGB	
CCNC(=O)C(=O)N/N=C/c1ccc(C(C)(C)C)cc1	5471980	JHIMHGBPRKMFKO-LICLKQGHSA-N	275.352	1.570	50	40	CDGB	
O=C(N/N=C\c1ccccn1)[C@@H]1COc2ccccc2O1	4898761	IEEDFLHSSWDALR-DUPVFGOHSA-N	283.287	1.372	50	40	CDGB	
COc1c(Cc2ccccc2)cccc1C(=O)NN	57352759	NMJHIOLDLVFDII-UHFFFAOYSA-N	256.305	1.890	50	40	CDGB	
Cc1ccc2cc(/C=N/NC(=O)C(N)=O)c(Cl)nc2c1	3341989	DYLMZGLVCVNCIP-OMCISZLKSA-N	290.710	1.132	50	40	CDGB	
CC(C)(C)OC(=O)NNC(=O)c1ccc2c(c1)COC2	64479610	WGGXIFWKOBGKFC-UHFFFAOYSA-N	278.308	1.886	50	40	CDGB	
O=C(Cc1ccccc1F)NNC(=O)c1ccc(F)cc1	6338261	ROBDODCCNCKPCI-UHFFFAOYSA-N	290.269	1.969	50	40	CDGB	
CCCCn1c(CCl)cnc1S(C)(=O)=O	47219301	YLFYAGZOHYJUOD-UHFFFAOYSA-N	250.751	1.826	50	40	CDGB	
CC(C)=C[C@@H]1[C@@H](C(=O)NNC(=O)[C@H]2CCCO2)C1(C)C	252585079	FXJRPNNOZVURDX-UTUOFQBUSA-N	280.368	1.551	50	40	CDGB	
CC(C)CC(=O)N/N=C/c1ccc(N2CCOCC2)o1	1096297	RDOHTCMLQUNHDZ-XNTDXEJSSA-N	279.340	1.612	50	40	CDGB	
Cc1c(C=C(C#N)C#N)c(=O)n(-c2ccccc2)n1C	16249123	PIFFBMTYMXVZSS-UHFFFAOYSA-N	264.288	1.915	50	40	CDGB	
CCCN(CCC)c1ccc(C(=O)NN)cc1[N+](=O)[O-]	226323475	MPXDNROKZSXXNW-UHFFFAOYSA-N	280.328	1.825	50	40	CDGB	
CN(C)c1ccc(/C=N/NC(=O)c2ccc(O)nn2)cc1	237817	JBWKXFXMQCEARD-OQLLNIDSSA-N	285.307	1.012	50	40	CDGB	
O=C(CNC(=O)c1ccccc1)NNc1ccccc1	1641705	GKUJYQYQBCWKQD-UHFFFAOYSA-N	269.304	1.560	50	40	CDGB	
Br[C@@H]1[C@@H]2[C@H]3[C@H]4[C@H]5[C@H]([C@@H]2C2(OCCO2)[C@@H]35)[C@H]14	104284600	JCNSSYSVLNRDSQ-ILXSXMTASA-N	269.138	1.491	50	40	CDGB	
C=C(C)CCC[C@H](C)C/C=N\NC(=O)CNC(=O)C=[N+]=[N-]	104078049	HHOHKPAMISVQST-QTPLJXKRSA-N	293.371	1.278	50	40	CDGB	
Cc1ncc(CO)c(/C=N/NC(=O)c2ccccc2)c1O	3573053	VTHAZTPLDREYKS-CAOOACKPSA-N	285.303	1.352	50	40	CDGB	
NNC(=O)c1ccc(COc2cccc([N+](=O)[O-])c2)o1	4294081	SBZRDVKMGONSSD-UHFFFAOYSA-N	277.236	1.370	50	40	CDGB	
CCOC(=O)/C(C)=N/NC(=O)Cc1c[nH]c2ccccc12	4503145	OSUMQIOZBKOHKY-LICLKQGHSA-N	287.319	1.766	50	40	CDGB	
COc1ccc(/C=N\NC(=O)[C@@H](O)c2ccccc2)cc1	31729559	LSZGMPAKWTZHKG-ZCQLHAAUSA-N	284.315	1.879	50	40	CDGB	
CC(C)(C)OC(=O)NC1(CBr)COC1	584601146	SEUDVXPZTLKDKT-UHFFFAOYSA-N	266.135	1.675	50	40	CDGB	
Cc1ccccc1OCC(=O)NNC(=O)c1ccccc1	584944	IGIDQQXRXFLWQJ-UHFFFAOYSA-N	284.315	1.835	50	40	CDGB	
CCNc1nc(Cl)nc(N(NC(C)=O)[C@@H](C)CC)n1	495176	LMJQVHIQKCXPJZ-ZETCQYMHSA-N	286.767	1.613	50	40	CDGB	
NNC(=O)Cc1csc(-c2ccc(F)cc2)n1	4218396	RDHDVMLJEUVJHV-UHFFFAOYSA-N	251.286	1.482	50	40	CDGB	
Cc1ccc(S(=O)(=O)CC(=O)CBr)cc1	68576296	RPOCRPNTKMHXCC-UHFFFAOYSA-N	291.166	1.733	50	40	CDGB	
Cn1cccc1C(=O)NNC(=O)Cc1ccccc1Cl	9836388	HBYZXPAQQZWCDD-UHFFFAOYSA-N	291.738	1.682	50	40	CDGB	
O=C(Cl)c1cc(-n2cnnc2)cc(-n2cnnc2)c1	70461768	LEJDYTGVYTYYCL-UHFFFAOYSA-N	274.671	1.227	50	40	CDGB	
CCOC(=O)c1cnc(SC)nc1NC(=O)CCl	40478934	YBYSPZNMLGXMFH-UHFFFAOYSA-N	289.744	1.553	50	40	CDGB	
O=C(N/N=C/c1ccn(CC(F)(F)F)n1)c1ccncc1	225390257	YOINFOXSTZCYBC-REZTVBANSA-N	297.240	1.604	50	40	CDGB	
CCS(=O)(=O)[C@H](Cl)[C@@H](O)c1ccc(OC)cc1	96518982	LLRGJVWIIDSQJE-QWRGUYRKSA-N	278.757	1.728	50	40	CDGB	
CCC(=O)NNC(=O)[C@H](C)Oc1ccc(F)cc1	12951141	VRJFBDFTTXRWCJ-QMMMGPOBSA-N	254.261	1.150	50	40	CDGB	
COc1ccc(Cl)cc1C(=O)NNC(=O)[C@H]1CCCO1	2645773	YOCSAZDXFOCXHK-LLVKDONJSA-N	298.726	1.289	50	40	CDGB	
COc1ccc(OC)c(/C=C(/C#N)C(=O)N(C)C)c1	59334518	PJJYUPLKBSQDGN-XFFZJAGNSA-N	260.293	1.699	50	40	CDGB	
Cn1c2ccccc2c2ccc(CC(=O)NN)cc21	28297202	NZFQBTILDGIPHJ-UHFFFAOYSA-N	253.305	1.864	50	40	CDGB	
Nc1nnc(SSc2nnc(N)s2)s1	3885491	SYZMRQPVVFJNHQ-UHFFFAOYSA-N	264.386	1.353	50	40	CDGB	
O=C(NNC(=S)NC[C@@H]1CCCO1)c1ccccc1F	4616155	XPWYVWLMHQHEKB-VIFPVBQESA-N	297.355	1.114	50	40	CDGB	
COC(=O)NNC1=C(C(=O)C(F)(F)F)CCC1	409054200	IBEVXASLLZZXIV-UHFFFAOYSA-N	252.192	1.416	50	40	CDGB	
N#C/C(=C/c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NC(N)=O	409243988	VZRRQKVWYCWBIP-CLTKARDFSA-N	294.654	1.350	50	40	CDGB	
C/C(=N\NC(=O)NCC(F)(F)F)c1ccc(O)cc1	54889224	ASNIUUABTWMJSB-FRKPEAEDSA-N	275.230	1.978	50	40	CDGB	
CCCOC(=O)[C@@H]1CCC(=O)N1C(=O)C(Cl)Cl	5785181	KAYSJEMXIYFRCA-LURJTMIESA-N	282.123	1.261	50	40	CDGB	
O=CNNC(=S)Nc1cc(Cl)ccc1Cl	16990682	ITWPAMMEHLVLFQ-UHFFFAOYSA-N	264.137	1.941	50	40	CDGB	
O=C(O)[C@H]1[C@H]2C(=O)O[C@H]3[C@@H](Br)[C@@H]1C1(CC1)[C@H]23	100056830	VBPDRWSGPODPHD-RIVGTQPSSA-N	287.109	1.032	50	40	CDGB	
CC(C)(C)NC(=S)NNC(=O)c1ccc(F)cc1	6824109	QZQWFPRXIYGRBJ-UHFFFAOYSA-N	269.345	1.733	50	40	CDGB	
Cc1cc(C)cc(C(=O)NNC(=O)c2ccco2)c1	496773	DXUZFUOFPKYQJT-UHFFFAOYSA-N	258.277	1.971	50	40	CDGB	
CC12C[C@@H]3C[C@@H](C1)CC(CC(=O)NNC(N)=O)(C3)C2	100846407	RNBJDQOQTVXXTF-MBFGLIKCSA-N	265.357	1.683	50	40	CDGB	
C[C@@H]1C[C@H]1C(=O)NNC(=O)COc1ccccc1Cl	17199723	RNQKCNPIVYFNLA-RKDXNWHRSA-N	282.727	1.522	50	40	CDGB	
CC1CCC(=NNC(=O)CCn2cnc([N+](=O)[O-])n2)CC1	6395452	VSZIEIXCRYZTMB-UHFFFAOYSA-N	294.315	1.259	50	40	CDGB	
O=C(NNC(=O)C1CC1)c1cc(Cl)c2c(c1)OCCO2	19174513	GQVYRLDEHHDPBP-UHFFFAOYSA-N	296.710	1.282	50	40	CDGB	
N/C(CSS(=O)(=O)O)=N\CCc1ccccc1	31723281	OLQAPEZYUYCCTE-UHFFFAOYSA-N	274.367	1.122	50	40	CDGB	
CCS(=O)(=O)[C@H](Cl)[C@@H](O)c1cccc(F)c1	96518958	IXPIHLOAJMUFGF-UWVGGRQHSA-N	266.721	1.859	50	40	CDGB	
COCCOc1ccc(CNC(=O)CCl)cc1	62146646	YTITWBIKNRWWPY-UHFFFAOYSA-N	257.717	1.567	50	40	CDGB	in-vitro
OB(O)c1ccc(C(F)F)c(Br)c1	1848351053	WSRAMOZETJRPSO-UHFFFAOYSA-N	250.835	1.067	50	40	CDGB	
CCCCCC[C@@H]1C[C@H](/C(C)=N\NC(N)=O)OC1=O	4837402	BZWDETNHJPQLHP-HQAZHCQUSA-N	269.345	1.933	50	40	CDGB	
CC[C@@H](C)O[C@]1(C)OC(N)=C(C#N)C1=C(C#N)C#N	100240577	YIVNWQUPGIMYBN-AMIZOPFISA-N	258.281	1.586	50	40	CDGB	
NNC(=O)c1ccnn1COc1ccc(Cl)cc1	2537646	RQQXZNIRVNMNNR-UHFFFAOYSA-N	266.688	1.177	50	40	CDGB	
O=C(NN[C@H]1/C(=N\O)[C@H]2CC[C@@H]1C2)c1ccccc1O	100964778	IVILXDGHXDZAIT-GFXKNEAGSA-N	275.308	1.255	50	40	CDGB	
C[C@H](Oc1ccc(/C=C(/C#N)C(=O)N(C)C)cc1)C(=O)O	59250068	RMBFTQGUYLMUNW-UVIKPUKZSA-N	288.303	1.534	50	40	CDGB	
O=C(NNC(=O)C1CCCCC1)c1n[nH]c2ccccc12	5268686	UWYTVJQOOHMMHJ-UHFFFAOYSA-N	286.335	1.904	50	40	CDGB	
CC(C)CC(=O)NNS(=O)(=O)c1ccc(F)c(F)c1	7386703	JEMZCVNPMRUKOS-UHFFFAOYSA-N	292.307	1.320	50	40	CDGB	
O=C(CC1CCCC1)NNC(=O)c1ccccc1O	12866908	PJBKVSYNNSASQR-UHFFFAOYSA-N	262.309	1.734	50	40	CDGB	
COc1ccccc1C(=O)NNC(=S)NC(C)(C)C	14894661	SASYHMLUWDZAPS-UHFFFAOYSA-N	281.381	1.603	50	40	CDGB	
NNC(=O)c1cc(Br)c(Br)[nH]1	3883297	XCTQDTHKSVMBDB-UHFFFAOYSA-N	282.923	1.143	50	40	CDGB	in-vitro
Cn1cc(Cl)cc1C(=O)NNC(=O)C1CCC1	12394191	JNUBXIVYVXSAAX-UHFFFAOYSA-N	255.705	1.240	50	40	CDGB	
CCCc1cc(C(=O)NNC(=O)/C=C/C(=O)O)cs1	2785411	YMGQXEGEEWLPKG-SNAWJCMRSA-N	282.321	1.102	50	40	CDGB	
NNC(=O)c1cccc(COCC(F)(F)C(F)F)c1	551800	YXCILWKAITTYSQ-UHFFFAOYSA-N	280.221	1.707	50	40	CDGB	
N#CCC(=O)N/N=C/c1cccn1-c1ccc(F)cc1	573888	FGPZWQXIFVZCPL-LICLKQGHSA-N	270.267	1.980	50	40	CDGB	
N#CC1=C(N)n2ncnc2N[C@@H]1c1ccccc1Cl	18199152	LXUWHJKRCRYZHY-SNVBAGLBSA-N	272.699	1.749	50	40	CDGB	
CC(=O)NNC(=O)Cc1coc2c(C)c(C)ccc12	8704604	DIWHJSQSMWTOAJ-UHFFFAOYSA-N	260.293	1.759	50	40	CDGB	
CCOC(=O)C(C#N)=C1CCN(C(=O)OCC)CC1	5716548	QSASHVJHAXJHFB-UHFFFAOYSA-N	266.297	1.622	50	40	CDGB	
C[C@@H](Oc1ccccc1)C(=O)NNC(=O)c1ccccn1	195393	VBWUYAMDLKHAMK-LLVKDONJSA-N	285.303	1.310	50	40	CDGB	
O=C(N/N=C/c1cc([N+](=O)[O-])ccc1F)c1cccnc1	353918	UWJSLSGMRKHQNW-LZYBPNLTSA-N	288.238	1.893	50	40	CDGB	
C[C@@H](O)C(=O)N/N=C/c1ccccc1C(F)(F)F	59459568	GHLAHBYXLZACGH-LHGJSEJASA-N	260.215	1.536	50	40	CDGB	
CC(C)NC(=O)C(=O)NN=C1CCCCCCC1	4703134	DOQMISRMTWEUHM-UHFFFAOYSA-N	253.346	1.728	50	40	CDGB	
COC[C@@H](C)NC(=O)/C(C#N)=C\c1ccc(C(=O)O)cc1	70040670	UEFLBXHWYYXREV-QVASGMJFSA-N	288.303	1.443	50	40	CDGB	
O=C1OCC=C1NNC(=O)c1ccc(Cl)cc1	408975236	KYALLWFDFOLZRM-UHFFFAOYSA-N	252.657	1.015	50	40	CDGB	
COc1ccc(/C=C/C(=O)NN)cc1OCc1cccnc1	216897931	FTGJCWYECYQCIV-FNORWQNLSA-N	299.330	1.672	50	40	CDGB	
C/C(NC1CCCCCCC1)=C(\C#N)C(=O)NC(N)=O	239563196	XMMFBWFHYZYWBC-UHFFFAOYSA-N	278.356	1.681	50	40	CDGB	
Cc1ccc(N(C(=O)CCl)[C@@H]2C=CS(=O)(=O)C2)cc1	11770584	JZSGIOBCCHCOBI-GFCCVEGCSA-N	299.779	1.878	50	40	CDGB	
COCCNC(=O)/C(C#N)=C/c1sccc1C	3320675	JFILLHWHBHCWCS-JXMROGBWSA-N	250.323	1.726	50	40	CDGB	
O=C(Cc1ccc2c(c1)OCCO2)N/N=C/c1ccco1	7003726	IWQOVJWAVXAFMG-MHWRWJLKSA-N	286.287	1.744	50	40	CDGB	
NC(=O)N/N=C1/C(=O)N(Cc2ccccc2)c2ccccc21	84539028	KHLQGYLFTKGVEN-NBVRZTHBSA-N	294.314	1.606	50	40	CDGB	
Cn1c(=O)c2sccc2n2c(CCl)nnc12	32627994	ZEGCMFALRZMWBD-UHFFFAOYSA-N	254.702	1.382	50	40	CDGB	
C[C@@]1(O)[C@H]2[C@H]3C[C@H]4[C@H]5[C@@H]3[C@H]1[C@](O)([C@H]24)[C@@H]5Br	252426995	QPWVLPJYSXVTHC-NMLDIZQZSA-N	271.154	1.004	50	40	CDGB	
CCc1ccc(OCC(=O)NNC(=O)c2ccncc2)cc1	569251	PCJRNYIUBONBOS-UHFFFAOYSA-N	299.330	1.484	50	40	CDGB	
O=C(Cl)c1cccc(S(=O)(=O)N2CCOCC2)c1	11848454	FYSJSMVLMHWTOT-UHFFFAOYSA-N	289.740	1.087	50	40	CDGB	
CCC(=O)[C@H](Cl)CNS(=O)(=O)c1ccc(C)cc1	3852344	VQVFOPCKZOHTSC-LLVKDONJSA-N	289.784	1.860	50	40	CDGB	
COC(=O)[C@H]1CC[C@](C)(/C(C)=N/NC(N)=O)C1(C)C	4701376	XRDWRSBTFFBFNP-XLEFRKRXSA-N	269.345	1.646	50	40	CDGB	
CC(=O)NNC(=O)COc1ccc(C(C)C)cc1	491604	YLXGWDPWIRXMIX-UHFFFAOYSA-N	250.298	1.356	50	40	CDGB	
CC(C)CNC(=O)CC(=O)N/N=C/c1cccc(O)c1	59434398	KSFPXDYYFZIVNC-CXUHLZMHSA-N	277.324	1.005	50	40	CDGB	
C[C@@]12CC[C@H](C(=O)OC1=O)[C@]2(C)CBr	101274316	XXLWKJYZTYWDNT-DRTBCBBWSA-N	261.115	1.887	50	40	CDGB	
O=C(CC(=O)NC1CCCCC1)N/N=C/c1ccncc1	59459624	ZANAPAKWFCAUQP-GZTJUZNOSA-N	288.351	1.371	50	40	CDGB	
COc1cc(/C=C(/C#N)C(=O)N(C)C)ccc1OCC#N	59333746	MGWSDWYXUWJFAZ-WQLSENKSSA-N	285.303	1.593	50	40	CDGB	
C[C@@H](Oc1ccc(C(=O)c2ccccc2)cc1)C(=O)NN	3282571	REPMTIVSOAPCHE-LLVKDONJSA-N	284.315	1.675	50	40	CDGB	
CN(C)c1oc(/C=C(/C#N)C(N)=O)cc1Br	408862437	YVUBHZHGPFCSKK-UTCJRWHESA-N	284.113	1.500	50	40	CDGB	
Cc1cc(C=O)c(C)n1Cc1cccc(C(=O)NN)c1	226032747	CYOBHIWRIDQWNB-UHFFFAOYSA-N	271.320	1.569	50	40	CDGB	
COc1ccc(/C=C(/C#N)C(=O)N(C)C)cc1[N+](=O)[O-]	15231290	UJTKYZBJXXCQHB-POHAHGRESA-N	275.264	1.599	50	40	CDGB	
CCOC(=O)NNC(=O)CCc1c[nH]c2ccccc12	21771151	QLHGDWYGCWYFMT-UHFFFAOYSA-N	275.308	1.878	50	40	CDGB	
COc1ccnc(NNC(=O)[C@@H]2C[C@@H]2c2cccnc2)n1	51343083	SJMRSABHXNFYEJ-GHMZBOCLSA-N	285.307	1.127	50	40	CDGB	
O=C(NNC(=O)c1ccco1)c1cccc(OC(F)F)c1	9609872	APSJXNINPJRHSZ-UHFFFAOYSA-N	296.229	1.956	50	40	CDGB	
CC(=O)[C@@H]1C(=O)[C@@H](Br)C(C)(C)[C@@H](Cl)C1=O	101407019	BXTNYEVDTVXMFQ-CGMLFGJQSA-N	295.560	1.741	50	40	CDGB	
CC(C)CC(=O)NNC(=O)[C@H](C)N1C[C@H](C)OC(C)(C)C1	69619769	AAROSQYSFKLPQH-RYUDHWBXSA-N	299.415	1.068	50	40	CDGB	
C[C@H]1[C@@H](Br)[C@@H](Br)CS1(=O)=O	215929069	QFLJZRPVGIWQRX-VAYJURFESA-N	291.992	1.330	50	40	CDGB	
O=C(O)CN1CCC[C@@H](CI)C1	79390401	HEKUCEKLAYBOSU-ZETCQYMHSA-N	283.109	1.218	50	40	CDGB	
O=C1NCCC[C@H]1C(=O)N/N=C/c1ccc(Cl)cc1	225493	ZTUVSMKXXNGKMH-FNQVVVRFSA-N	279.727	1.316	50	40	CDGB	
CC(=O)N/N=C(\C)CC(=O)Nc1cccc([N+](=O)[O-])c1	100923033	NNQDPVCNLQESTG-RIYZIHGNSA-N	278.268	1.435	50	40	CDGB	
CCNC(=S)NNC(=O)c1csc2c1CCCC2	8681105	GJWHVDATGZDPFE-UHFFFAOYSA-N	283.422	1.756	50	40	CDGB	
Cn1cc(/C=C(/C#N)C(=O)O)c(-c2cccnc2)n1	49065662	CKURTSVCARWQHI-YHYXMXQVSA-N	254.249	1.474	50	40	CDGB	
O=C(NN=C1CCCCC1)C(=O)N1CCCCC1	4703164	XJXGHWGGGHUGKL-UHFFFAOYSA-N	251.330	1.435	50	40	CDGB	
CNC(=S)NNC(=O)c1cc(Cl)ccc1OC	7622923	CHFAISRLMWMGDQ-UHFFFAOYSA-N	273.745	1.087	50	40	CDGB	
CCNC(=S)NNC(=O)c1sc2ncccc2c1N	9482497	CTPKOWZMHAMPNO-UHFFFAOYSA-N	295.393	1.007	50	40	CDGB	
COc1cccc(/C=C(/C#N)C(=O)N(C)C)c1OC	408858600	QRDOGAHGNUDAPN-FLIBITNWSA-N	260.293	1.699	50	40	CDGB	
COc1ccc(C[C@H](N)C(=O)OCCCl)cc1	31961994	JPZNFOOQCSHGDH-NSHDSACASA-N	257.717	1.347	50	40	CDGB	
CCOc1ccc(/C=N/NC(=O)C[n+]2ccccc2)cc1	2705171	MLWBFROJFVKSNS-SFQUDFHCSA-O	284.339	1.523	50	40	CDGB	
NNC(=O)CCc1ccc(OCc2cccnc2)cc1	226345307	LETCOPGPYOOKGN-UHFFFAOYSA-N	271.320	1.583	50	40	CDGB	
CC(C)CC(=O)NNS(=O)(=O)c1ccc(F)cc1	7386694	YYZCMGMMQOVHKS-UHFFFAOYSA-N	274.317	1.181	50	40	CDGB	
C[C@]1(c2cccs2)C(=O)NC(=O)N1C(=O)CCl	1711368	QKKQHNVQKCNYIS-JTQLQIEISA-N	272.713	1.281	50	40	CDGB	
CCOC(=O)Cc1cn2c(=O)cc(CCl)nc2s1	2650741	CTOGDSFINYJLGC-UHFFFAOYSA-N	286.740	1.600	50	40	CDGB	
C/C(=N\NC(=O)c1ccccc1O)c1ccccn1	369311	CSTMGUNROPSAPK-MHWRWJLKSA-N	255.277	1.941	50	40	CDGB	
C/C(=N/NC(=O)c1ccncc1)c1cccc(O)c1	13896022	UJKVGTNYXXQVTD-YBEGLDIGSA-N	255.277	1.941	50	40	CDGB	
O=C(COc1ccccc1O)NNC(=O)c1ccccc1	5273408	JUMLHRCNOLXAGU-UHFFFAOYSA-N	286.287	1.232	50	40	CDGB	
C/C(=N\NC(=O)[C@H](O)c1ccccc1)c1ccccc1O	13952853	PDJAFIBGPSPCHY-QAEAHILHSA-N	284.315	1.966	50	40	CDGB	
C[C@@H](Cl)C(=O)N(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1	7952296	YDSWFDANOLXVPB-ZYHUDNBSSA-N	299.779	1.958	50	40	CDGB	
CCOC(=O)NNC(=O)c1ccc(Br)cc1	9376629	NYCNIBKWEJWGAW-UHFFFAOYSA-N	287.113	1.840	50	40	CDGB	
CCOC(=O)c1c(N)c(C(N)=C(C#N)C#N)c2ccccn12	257173521	PNTSZINRYHUPGV-UHFFFAOYSA-N	295.302	1.415	50	40	CDGB	
COC(=O)N[C@@H]1CC=CC[C@@H]1I	5049152	DNCIBAZYUKVQIF-NKWVEPMBSA-N	281.093	1.865	50	40	CDGB	
N#C/C(N)=C(C#N)/N=C/C=C/c1ccccc1[N+](=O)[O-]	100429623	BCEFHFNMUIVPGQ-YYWBGFCPSA-N	267.248	1.896	50	40	CDGB	
COc1ccc(OCC(=O)N/N=C/c2ccncc2)cc1	3023732	BTZUPUCEDJRPJW-LICLKQGHSA-N	285.303	1.619	50	40	CDGB	
COc1ccc(/C=N/NC(=O)CN2CCCCC2)cc1	20247929	ZPSBUBJINHROQT-LFIBNONCSA-N	275.352	1.631	50	40	CDGB	
CC(C)C[C@@H](N)C(=O)N/N=C/c1ccc2nccnc2c1	2379228	LOLONFZJTCWSOX-DKSCHZSNSA-N	285.351	1.453	50	40	CDGB	
O=C(OCCCl)c1nnsc1Br	3770854	BQCTZLDFCBAFLF-UHFFFAOYSA-N	271.523	1.696	50	40	CDGB	
CCOc1ccccc1/C=N/NC(=O)CC1(C)OCCO1	583076	LEKSDJBROSQFIV-LFIBNONCSA-N	292.335	1.689	50	40	CDGB	
CCNC(=S)NNC(=O)CNc1ccccc1Cl	5027119	QMHWPFRKYGFOMC-UHFFFAOYSA-N	286.788	1.267	50	40	CDGB	
O=C(CN1CCOCC1)NN=C1CCCCCCC1	19202540	MHOLZTMRVIFJEQ-UHFFFAOYSA-N	267.373	1.535	50	40	CDGB	
CC(=O)N(C(C)=O)N(C(C)=O)c1cc2ccccc2cn1	174095	TYPLXWTZBAZLCY-UHFFFAOYSA-N	285.303	1.898	50	40	CDGB	
CNCC(=O)NN=C(c1ccccc1)c1ccccc1	4013734	MMEAOJPCOFUJAC-UHFFFAOYSA-N	267.332	1.775	50	40	CDGB	
O=C1C[C@@H](SC(=S)[C@@H]2CCCC2=O)C(=O)O1	104203771	RBUZYQKQVCBBSA-IYSWYEEDSA-N	258.320	1.258	50	40	CDGB	
CC[C@H](C)C(=O)NNC(=O)c1cc(Br)c[nH]1	23445607	SJEQDECQBHIELP-LURJTMIESA-N	288.145	1.584	50	40	CDGB	
CCOC(=O)/C(C#N)=C/c1cc([N+](=O)[O-])ccc1O	59460806	LVRPAWPQKIBQOT-WEVVVXLNSA-N	262.221	1.770	50	40	CDGB	
N#CCC(=O)N/N=C/c1cccn1-c1cccc(C(=O)O)c1	409106829	OSCGSWBJIGGZJG-LICLKQGHSA-N	296.286	1.539	50	40	CDGB	
C/C(=N\NC(=O)c1ccco1)c1cc(O)ccc1O	20933206	VRBASXVURWBXNW-RIYZIHGNSA-N	260.249	1.845	50	40	CDGB	
O=NN(C(=O)NCCN1CCOCC1)C1CCCCC1	31959391	ZMBDBMZKKCMFSJ-UHFFFAOYSA-N	284.360	1.344	50	40	CDGB	
O=C(N/N=C/c1ccc(O)cc1)c1ccc2c(c1)OCO2	3474750	HLRSTPCRCAAMCX-LZYBPNLTSA-N	284.271	1.885	50	40	CDGB	
C[C@@H](Cl)C(=O)N(C)C[C@@H]1COc2ccccc2O1	37389603	POKDVHJYLVYNQV-NXEZZACHSA-N	269.728	1.912	50	40	CDGB	in-vitro
C/C(=N/NC(=O)c1cccnc1)c1ccccc1O	100832222	XZBFPORYCXUBMI-YBEGLDIGSA-N	255.277	1.941	50	40	CDGB	
COC(=O)/C(C#N)=C1/SCC(=O)N1c1ccccc1	2549870	NWPLLNKXPCKKJO-ZRDIBKRKSA-N	274.301	1.675	50	40	CDGB	
Cc1nc(N)sc1C(=O)N/N=C/c1cccnc1	257147	GWDCMUIJBXMRLQ-MKMNVTDBSA-N	261.310	1.193	50	40	CDGB	
CC1(C)[C@@H]2CC[C@]1(CI)C(=O)C2=O	100848409	FPDLOOFOFQYKIT-LDWIPMOCSA-N	292.116	1.996	50	40	CDGB	
CN(C)NC(=O)C(Cl)(C(F)(F)F)C(F)(F)F	2057052	NVARRYNPRBRLSI-UHFFFAOYSA-N	272.576	1.681	50	40	CDGB	
CCOC(=O)C/C(C)=N/NC(=O)[C@@H](OC)c1ccccc1	408720318	YQRWAVXVFSDGPK-LUYJPIOASA-N	292.335	1.819	50	40	CDGB	
CCOc1cc(C(=O)NN)ccc1O[C@@H](C)CC	216882655	KJGPBNFMIWAYAL-VIFPVBQESA-N	252.314	1.866	50	40	CDGB	
NNC(=O)/C=C\c1cc(Br)cc([N+](=O)[O-])c1	226305815	SVPLLIHTROCTJQ-UPHRSURJSA-N	286.085	1.360	50	40	CDGB	
CN(C)NC(=O)NC(=O)c1cc(Cl)nc(Cl)c1	163009	ZLEVMBUBQHWWHS-UHFFFAOYSA-N	277.111	1.304	50	40	CDGB	
COc1ccc(C(=O)N/N=C2\N=C(N)c3ccccc32)cc1	16216267	UKTKGAMFUXAPIX-UHFFFAOYSA-N	294.314	1.506	50	40	CDGB	
O=C(NCC#Cc1ccccc1)NNC(=O)c1cccnc1	32802851	ZDRRAUNJNMPPJH-UHFFFAOYSA-N	294.314	1.077	50	40	CDGB	
N#CC1=C(N)C2=C(N3CCOCC3)CCC[C@H]2C1(C#N)C#N	22079203	KKEPKVSKPBOLPV-LLVKDONJSA-N	295.346	1.156	50	40	CDGB	
C/C(N)=C(\C#N)C(=O)COC(=O)c1ccc(C#N)cc1	104508467	DEWQGAJSFOPMMY-XFXZXTDPSA-N	269.260	1.040	50	40	CDGB	
COc1cc(/C=N\NC(=O)c2ccccn2)ccc1O	54367806	SFBZADSOQVAAOR-SXGWCWSVSA-N	271.276	1.560	50	40	CDGB	
CCOc1ccc(/C=N/NC(=O)c2cccnc2)c(O)c1	3335264	VRMCGNRYMOCOHN-LICLKQGHSA-N	285.303	1.950	50	40	CDGB	
CC(=O)NNC(=O)[C@@H]1COc2ccc(Cl)cc2C1	48449681	FRDCZTLEFUSILN-VIFPVBQESA-N	268.700	1.058	50	40	CDGB	
CC[C@@H]1C(=O)Nc2ccccc2N1C(=O)CCl	4107660	UNOYIPQIYSCFFP-SECBINFHSA-N	252.701	1.989	50	40	CDGB	
CC[C@H](C)/C(C)=N/NC(=O)Cn1nnc2ccccc21	7777135	LJHXNKYCFMNLRQ-MKNMWBPTSA-N	273.340	1.970	50	40	CDGB	
N#CCC(=O)N/N=C\c1ccc(Cl)c([N+](=O)[O-])c1	30813998	CUCZFGMOTONJRR-MLPAPPSSSA-N	266.644	1.612	50	40	CDGB	
O=S1(=O)C[C@@H](Cl)[C@@H](OC[C@H](Cl)CCl)C1	5613016	OTBFJKBRVDCGDS-QYNIQEEDSA-N	281.588	1.254	50	40	CDGB	
CC(=O)NNC(=O)COc1ccc2ccccc2c1	320304	LKLZUSYQRSWOJP-UHFFFAOYSA-N	258.277	1.386	50	40	CDGB	
C[C@@](Br)(C(=O)O)[C@@H](Br)C(=O)O	1621869	FSWZFIMNUMKNEU-VHUNDSFISA-N	289.907	1.073	50	40	CDGB	in-vitro
Cc1c(C(=O)OCCCl)c(=O)n(-c2ccccc2)n1C	1700397	UZQFYPOFJXSHDU-UHFFFAOYSA-N	294.738	1.880	50	40	CDGB	
O=C1c2ccccc2C(=O)N1N1C[C@@H]1Br	2033550	PKHQWJUENVEERP-SZSXPDSJSA-N	267.082	1.234	50	40	CDGB	
O=C(CCl)N1CCO[C@H](c2ccc(F)cc2)C1	37654138	WYWAGVSOZFMDHC-NSHDSACASA-N	257.692	1.964	50	40	CDGB	in-vitro
C[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NN	4834028	GYZNQFXBIJEFOY-VIFPVBQESA-N	263.341	1.092	50	40	CDGB	
CNC(=O)/C(C#N)=C/c1cccc(O[C@@H](C)C(=O)O)c1	96298144	IBPNFGVLNKLIPF-CAXXOGMASA-N	274.276	1.191	50	40	CDGB	
CN1/C(=C(\C#N)C(=O)c2cc[n+](C)cc2)Nc2ccccc21	27232675	WIYGREWXZBMCON-UHFFFAOYSA-O	291.334	1.991	50	40	CDGB	
O=[P@]1(NCCCl)OCC[C@@H](OO)N1CCCl	73417509	YGZIWEZFFBPCLN-VGDKGRGNSA-N	293.087	1.700	50	40	CDGB	in-vivo
CCOC(=O)[C@H]1CCc2sc(NC(=O)CCl)nc21	43830416	VHAPLFSVLUTQQL-LURJTMIESA-N	288.756	1.913	50	40	CDGB	
COc1ccc(C(=O)O)cc1C(=O)CBr	85390063	HHFYQTBIVJFPJW-UHFFFAOYSA-N	273.082	1.971	50	40	CDGB	
O=C(CBr)NC[C@@H](O)c1ccccc1F	95097916	IGBNGPSIEPEZGZ-SECBINFHSA-N	276.105	1.370	50	40	CDGB	
O=C(N/N=C/c1cc2ccccc2[nH]c1=O)c1ccncc1	3151563	SHEDQYJXNXDEFT-VCHYOVAHSA-N	292.298	1.687	50	40	CDGB	
BrC[C@@H](Br)C1OCCCO1	5600051	NFLAAAWOZQTFBV-RXMQYKEDSA-N	273.952	1.908	50	40	CDGB	
N#C/C(=C/c1ccc(SCCO)c([N+](=O)[O-])c1)C(N)=O	6224372	LWOPKQKBYLBACH-UITAMQMPSA-N	293.304	1.071	50	40	CDGB	
CC1(C)C[C@]2(C)NC(=C(C#N)C#N)[C@@]1(C#N)C(N)=C2C#N	274778	LXVWROBAWPMJFS-LSDHHAIUSA-N	278.319	1.326	50	40	CDGB	
CC(=O)N[C@H]1CCCC[C@H]1I	1712339	AQHJTLKPAIHCNL-SFYZADRCSA-N	267.110	1.869	50	40	CDGB	
O=S(=O)(c1ccccc1)N1CC[C@@H](Br)C1	2686678	NRCOIXKBRSHCBV-SECBINFHSA-N	290.182	1.845	50	40	CDGB	
Cc1ccc(C(=O)NN[C@H](C(N)=O)c2ccccc2)c(C)c1	26224437	ACFWZNSKGMKPBC-HNNXBMFYSA-N	297.358	1.764	50	40	CDGB	
CC[C@@H](C)NC(=O)C(=O)N/N=C/c1sccc1C	408969761	UCEYKEITEVSKIG-MRACZJACSA-N	267.354	1.421	50	40	CDGB	
CCn1cccc1/C=C(/C#N)C(=O)N1CCOCC1	408931394	LBFCNWHOVINQCI-BENRWUELSA-N	259.309	1.274	50	40	CDGB	
OB(O)c1c(Cl)cc(Cl)cc1Br	642814326	FGMNZVKLHHQWPN-UHFFFAOYSA-N	269.718	1.436	50	40	CDGB	
NC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1	3122414	ILESYWOOTMMWEU-LICLKQGHSA-N	283.287	1.908	50	40	CDGB	
O=C(O)[C@H]1CCCC[C@H]1C(=O)NNCc1ccccc1	5900387	NERRKLCSXCFPMN-OLZOCXBDSA-N	276.336	1.698	50	40	CDGB	
CC(C)Oc1ccc(-c2cc(C(=O)NN)[nH]n2)cc1	6855723	UMAIIAZHTMMGDY-UHFFFAOYSA-N	260.297	1.467	50	40	CDGB	
COc1cc(OC)c(OC)cc1/C=C(\C#N)C(N)=O	256279	HPKSRRZUHXFSSN-RUDMXATFSA-N	262.265	1.105	50	40	CDGB	
CC(C)/C=N/NC(=O)CCC(=O)N/N=C/C(C)C	3899087	QLHSPMVYXGXBEQ-FNCQTZNRSA-N	254.334	1.283	50	40	CDGB	
Oc1cc(CCl)nc2nc(N3CCCCC3)nn12	21948257	QLPZHZOSZVHUKP-UHFFFAOYSA-N	267.720	1.559	50	40	CDGB	
O=C(CC(=O)NC1CCCCC1)N/N=C/c1ccco1	59516056	ZBQVDAAQPUTRFM-XNTDXEJSSA-N	277.324	1.569	50	40	CDGB	
CO[C@@H]1CCc2nc(C)c(CCCl)c(=O)n2C1	22054557	UVZFGKIIHMPPOW-SECBINFHSA-N	256.733	1.294	50	40	CDGB	in-vitro
NC(=O)N/N=C1\C(=O)Nc2c(Cl)cc(Cl)cc21	6557274	WGTPYWCYLIEBBT-UHFFFAOYSA-N	273.079	1.318	50	40	CDGB	
O=C(NNC(=S)NC[C@H]1CCCO1)c1ccc(F)cc1	4672957	HUNZQVSHYNTEHE-LLVKDONJSA-N	297.355	1.114	50	40	CDGB	
C/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1ccccn1	4614424	HONVEGNKAHQMHM-LICLKQGHSA-N	283.287	1.964	50	40	CDGB	
COC(=O)N/N=C1/C(=O)N(CCCC#N)c2ccccc21	5793794	RLWKMBBPWLLGPA-FOWTUZBSSA-N	286.291	1.397	50	40	CDGB	
CCCCCC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl	8992387	ZAWCOMDWKMALGL-DTWKUNHWSA-N	267.778	1.087	50	40	CDGB	
COc1ccccc1-c1cc2ncc(C(=O)NN)c(C)n2n1	226106949	UEXKKBOFHQEHPD-UHFFFAOYSA-N	297.318	1.317	50	40	CDGB	
O=C(N/N=C/c1ccc(O)cc1)[C@H](O)c1ccccc1	487396	BVXFEGWMTBEQSH-DWKHYPNZSA-N	270.288	1.576	50	40	CDGB	
CC(=O)NNC(=O)CSc1nc2ccccc2o1	197017	TVRPXNFLEWUQAX-UHFFFAOYSA-N	265.294	1.087	50	40	CDGB	
O=C1COC(c2ccccc2O)=NN1CCCl	2024580	CYECAWLYDALKTP-UHFFFAOYSA-N	254.673	1.151	50	40	CDGB	
CCOC(=O)/C(C#N)=C\c1cc(O)c(O)c(OC)c1	4976416	BTWGZJVWPDAKOT-WTKPLQERSA-N	263.249	1.576	50	40	CDGB	
CCCNC(=O)C(=O)N/N=C/c1ccc(O)c(Cl)c1	6879433	IDSNFANIIPCUIO-VIZOYTHASA-N	283.715	1.022	50	40	CDGB	
CCCc1nn(C)c2c1[C@@H](c1ccncc1)C(C#N)=C(N)O2	545643	XKZYLKCRRDMRMP-ZDUSSCGKSA-N	295.346	1.986	50	40	CDGB	
NC1=N/C(=N\NC(=O)Cc2ccccc2)c2ccccc21	12599539	VKIYTWJDJFNZOZ-UHFFFAOYSA-N	278.315	1.426	50	40	CDGB	
NNC(=O)C(=O)/C=C1\NC2(CCCC2)Cc2ccccc21	3986779	YZVUTLGVCDWYBC-LCYFTJDESA-N	285.347	1.045	50	40	CDGB	
C/C(=N/NC(=O)Cc1c(O)n[nH]c1C)c1ccc(O)cc1	13596217	YPGSIQWCMDLPLB-NVNXTCNLSA-N	288.307	1.212	50	40	CDGB	
C=CCOc1ccc(/C=N/NC(=O)CC#N)cc1OC	18173250	NARXDFFKNRMPEV-MHWRWJLKSA-N	273.292	1.624	50	40	CDGB	
O=C(CC1CCCCC1)NNC(=S)NC[C@H]1CCCO1	6644861	ILAYNRSUPQJVHM-GFCCVEGCSA-N	299.440	1.631	50	40	CDGB	
CCOc1cccc(/C=C(\C#N)C(=O)NCCOC)c1	193338783	VWICACLWDSPUIC-UKTHLTGXSA-N	274.320	1.755	50	40	CDGB	
O=C(N/N=C/c1ccccc1O)c1cccc(O)c1	242789	XSZWDTHMORZIBZ-OQLLNIDSSA-N	256.261	1.862	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)C(=O)NCc2ccncc2)cc1	4116045	YVCOLWSNBUJGAP-YBFXNURJSA-N	296.330	1.157	50	40	CDGB	
Cc1cc(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)[nH]n1	257673	XCFWCYUOXNWIGW-AWNIVKPZSA-N	289.251	1.096	50	40	CDGB	
C/C(N)=C(\C#N)C(=O)COc1ccc(C)nc1[N+](=O)[O-]	105828534	RJLDMTZYEXLJKS-HJWRWDBZSA-N	276.252	1.002	50	40	CDGB	
N#C/C=C/N1CCN(Cc2ccc3c(c2)OCO3)CC1	25265653	PUHHVWBDBDFECO-ORCRQEGFSA-N	271.320	1.570	50	40	CDGB	
O=C(O)COc1cccc(/C=N/NC(=O)c2ccccc2)c1	408926093	XJSHICQJHJRWBF-LICLKQGHSA-N	298.298	1.914	50	40	CDGB	
CCS(=O)(=O)c1ccccc1C(=O)NCCCCl	44790703	JZZBQDVDSLJNNL-UHFFFAOYSA-N	289.784	1.839	50	40	CDGB	
O=C(CBr)Cc1ccc2c(c1)OCO2	228962882	CCOCVQUDBNICKO-UHFFFAOYSA-N	257.083	1.922	50	40	CDGB	
C[C@@H]1C(=O)C[C@@H]2C(=O)OC(=O)[C@H]2[C@H]1c1ccccc1	245230391	QNKUGOPKLQIBGU-MWKLQFHZSA-N	258.273	1.695	50	40	CDGB	
CC(C)(C)C(=O)Nc1cccc(C(F)(F)F)c1B(O)O	642887138	QATWIXCFWCYNFR-UHFFFAOYSA-N	289.062	1.370	50	40	CDGB	
CCN(CC(=O)NNC(=O)c1ccccn1)c1ccccc1	48309199	PRPQLAHBLBLMLD-UHFFFAOYSA-N	298.346	1.369	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)CC2(C)OCCO2)cc1	47285	HNBZCSOKSURJBX-XNTDXEJSSA-N	262.309	1.598	50	40	CDGB	
CCNC(SCC(=O)N(CC)CC)=C(C#N)C#N	6380270	QPPLDWHOVYDMBO-UHFFFAOYSA-N	266.370	1.456	50	40	CDGB	
COc1ccc2c(c1)/C(=N\NC(=O)c1ccncc1)C(=O)N2	59472609	AMCMPYRPJWELQM-UHFFFAOYSA-N	296.286	1.176	50	40	CDGB	
CC[C@@H](Br)C(=O)NC[C@@H]1CCCO1	61487372	UMQRPDKJZPACFQ-JGVFFNPUSA-N	250.136	1.455	50	40	CDGB	
O=C(NNC(=O)[C@H]1CC=CCC1)c1ccc(F)cc1	9252677	IGRAPAVCNAGIPP-JTQLQIEISA-N	262.284	1.943	50	40	CDGB	
COCCCNC(=O)/C(C#N)=C/c1cc(C)n(C)c1C	2211110	GBXGNDRWVQEOPI-NTEUORMPSA-N	275.352	1.702	50	40	CDGB	
COc1ccccc1CC(=O)N/N=C/c1cccnc1	4679990	BCFZMKYEPKGQEO-GZTJUZNOSA-N	269.304	1.783	50	40	CDGB	
CC(C)=NNC(=O)CC(=O)NCCc1ccccc1	4611346	DPDKATMJTDZNNS-UHFFFAOYSA-N	261.325	1.247	50	40	CDGB	
Cc1cc(/C=N/NC(=O)CC#N)c(C)n1-c1ccccn1	409236605	TXYYBEUNPXHWGF-VCHYOVAHSA-N	281.319	1.853	50	40	CDGB	
O=C(CNc1ccccc1)N/N=C/c1ccc([N+](=O)[O-])o1	989512	QMPBNSXFNYQKBF-OVCLIPMQSA-N	288.263	1.750	50	40	CDGB	
CC(C)CO[C@@]1(C)OC(N)=C(C#N)C1=C(C#N)C#N	100236562	OOCFSBHPTGEKKV-ZDUSSCGKSA-N	258.281	1.443	50	40	CDGB	
N#CC(C#N)=Cc1ccc(OCC(=O)N2CCOCC2)cc1	783839	KQEYEMINFFGLIB-UHFFFAOYSA-N	297.314	1.355	50	40	CDGB	
CC[C@H](C)[C@@H](N)C(=O)N/N=C/c1cccc2nccnc12	13477969	FRWLQEHHIHWBHR-GGULHGAISA-N	285.351	1.453	50	40	CDGB	
CC(C)CCS(=O)(=O)NNC(=O)c1ccccc1O	65513127	AXESAXDEDABAIA-UHFFFAOYSA-N	286.353	1.003	50	40	CDGB	
Cc1ccc(F)c(S(=O)(=O)/C(C#N)=C/N(C)C)c1	67172826	DMLUWCSBYVYEOU-CSKARUKUSA-N	268.313	1.834	50	40	CDGB	
O=C(NNC(=O)c1ccco1)c1cc(-c2ccccc2)n[nH]1	9884939	GSACMBOXYLOKGS-UHFFFAOYSA-N	296.286	1.745	50	40	CDGB	
CC[n+]1ccc(C(=O)N/N=C/c2ccc3c(c2)OCO3)cc1	333199	DNBNZRVZHCKODV-UHFFFAOYSA-O	298.322	1.487	50	40	CDGB	
Cc1ccc(NC(=O)C(=O)N/N=C/c2ccco2)c(C)c1	3153533	AZLHTGNFLRNOEF-CXUHLZMHSA-N	285.303	1.985	50	40	CDGB	
N#C[C@@H](NNC(=O)Cc1ccccc1)c1ccc(O)cc1	6574950	MESZBNVENSIJMS-OAHLLOKOSA-N	281.315	1.820	50	40	CDGB	
C=CCNC(=S)NNC(=O)[C@@H](CCCC)C[C@@H](C)O	8686380	CGNTXKXNEKUBDE-MNOVXSKESA-N	287.429	1.245	50	40	CDGB	
CC(C)c1ccc(/C=C/C(=O)NNC(N)=S)cc1	62714492	PDPCVKKEDZKBAI-VMPITWQZSA-N	263.366	1.688	50	40	CDGB	
CCc1nnsc1C(=O)NNC(=O)c1cc(C)oc1C	27666791	UICXVIMNLZCRDU-UHFFFAOYSA-N	294.336	1.385	50	40	CDGB	
C[C@@H](NC(=O)CNC(=O)CCl)c1ccc(F)cc1	68577426	QLUWVATUVHPCSI-MRVPVSSYSA-N	272.707	1.358	50	40	CDGB	
CCc1nnsc1C(=O)NNC(=O)c1ccc(F)cc1	95956355	AXKOKWWBQXFWQC-UHFFFAOYSA-N	294.311	1.314	50	40	CDGB	
CC1=CC(C)(C)N(CC(=O)NN)c2ccc(C)cc21	223188515	FRMWBDBCXYAWSA-UHFFFAOYSA-N	259.353	1.987	50	40	CDGB	
C[C@@H]1CCCC[C@@H]1NC(=S)NNC(=O)C1CCC1	42085509	FSJGHLYDJLBEHB-KOLCDFICSA-N	269.414	1.861	50	40	CDGB	
O=C(NNC(=O)c1ccccc1O)c1ccccc1O	225708	UORSDGBOJHYJLV-UHFFFAOYSA-N	272.260	1.173	50	40	CDGB	
COc1ccc(C2=N[C@@H](C(Cl)Cl)NC(=O)N2)cc1	101425534	NXSLSCRQZCCFJB-SNVBAGLBSA-N	288.134	1.884	50	40	CDGB	
N[P@@](=O)(OCCC(=O)O)N(CCCl)CCCl	1530872	QLAKAJLYYGOZQL-MRXNPFEDSA-N	293.087	1.324	50	40	CDGB	world
O=C(O)[C@@H](Br)Cc1ccc2c(c1)OCO2	6513389	BRKWOWUERBURAB-ZETCQYMHSA-N	273.082	1.806	50	40	CDGB	
O=C(O)c1ccc(N2CCN(C(=O)CCl)CC2)cc1	8701839	GZQCHSUFQCLQRD-UHFFFAOYSA-N	282.727	1.272	50	40	CDGB	
CC(C)=NNC(=O)C(=O)Nc1ccccc1Cl	59433851	QEIBGJHQQHGDPG-UHFFFAOYSA-N	253.689	1.791	50	40	CDGB	
COc1c(C(=O)NN)cc(Br)c(C)c1C	57339775	BJXDGGXSQDPKRW-UHFFFAOYSA-N	273.130	1.678	50	40	CDGB	
CCNC(=S)NNC(=O)[C@@H](C)Oc1ccc(F)cc1	6463150	MYJADYGVMQPGNW-MRVPVSSYSA-N	285.344	1.108	50	40	CDGB	
C=CCNC(=S)NNC(=O)c1ccc(F)cc1	16211657	ZYOJDSAGHPZBHW-UHFFFAOYSA-N	253.302	1.121	50	40	CDGB	
O=C(C[n+]1ccccc1)N/N=C/C=C\c1ccco1	28351550	AOVCBTMHJAZEFQ-KKMCOEOTSA-O	256.285	1.383	50	40	CDGB	
O=C(N/N=C\c1cccnc1)[C@H]1COc2ccccc2O1	31902257	CCTCXJGFYPCIBK-KDVQLTRESA-N	283.287	1.372	50	40	CDGB	
NNC(=O)COc1ccc(Cl)c2cccnc12	40166118	WVJRMXUVCBNJLV-UHFFFAOYSA-N	251.673	1.257	50	40	CDGB	
CS(=O)(=O)[C@H](Br)C(=O)c1ccc(N)cc1	96517833	OPCZBGFBONDLEP-VIFPVBQESA-N	292.154	1.217	50	40	CDGB	
O=C(Cc1ccccc1)N/N=C/c1cc(O)ccc1O	345230	JSQPTKIGIFTCMJ-MHWRWJLKSA-N	270.288	1.791	50	40	CDGB	
O=C1N[C@H](Cc2ccccc2C(F)(F)F)C(=O)O1	1772714758	QXTGSFABJCWOQH-MRVPVSSYSA-N	259.183	1.883	50	40	CDGB	
COc1ccc(/C(C)=N/NC(=O)C[n+]2ccccc2)cc1	5829307	SNXXGKFFWVRMKZ-GHRIWEEISA-O	284.339	1.523	50	40	CDGB	
OB(O)c1ccc(Br)c(C(F)F)c1	1848351054	ZZXMTXCBWGUOEF-UHFFFAOYSA-N	250.835	1.067	50	40	CDGB	
Cn1cccc1/C=N/NC(=O)c1ccc([N+](=O)[O-])cc1	59421110	XXMOKBDUDRDZES-NTEUORMPSA-N	272.264	1.697	50	40	CDGB	
Cc1ccc(C(=O)NNC(=O)c2cc(C)n[nH]2)cc1	5818259	MFBFDINQDXFUHK-UHFFFAOYSA-N	258.281	1.101	50	40	CDGB	
CCc1nnc(NC(=O)[C@@H](C)Br)s1	9096065	RINCZTPIGMEQSK-SCSAIBSYSA-N	264.148	1.822	50	40	CDGB	
Cc1cc(NC(=O)/C(C#N)=C/c2cn(C)nc2C)no1	61719413	ZIMLMISIIJHCNC-BJMVGYQFSA-N	271.280	1.571	50	40	CDGB	
NNC(=O)c1ccc(OCc2nc3ccccc3[nH]2)cc1	37868627	MXIDOEIMYNLTRM-UHFFFAOYSA-N	282.303	1.745	50	40	CDGB	in-vitro
O=C(CBr)Nc1ccc2c(c1)OCC2	225812526	TUTDHVWWROXFKO-UHFFFAOYSA-N	256.099	1.955	50	40	CDGB	
COC(=O)C1=C(CCl)NC(=O)N[C@H]1c1ccc(C)o1	96515891	WCNDWDCXJHQFON-JTQLQIEISA-N	284.699	1.608	50	40	CDGB	
Cc1c(Cl)c(C(F)(F)F)nn1[C@H](C)C(=O)NN	2549550	FDSLJLHXWFSGAA-SCSAIBSYSA-N	270.642	1.415	50	40	CDGB	
CC1(C)C[C@@H](CNC(=O)CBr)C(C)(C)N1O	3051786	NKCSTDOUHBJGTB-QMMMGPOBSA-N	293.205	1.766	50	40	CDGB	
N#CC(C#N)=Cc1cn(CC(N)=O)c2ccccc12	6644389	RVBHSQNOWBJSSA-UHFFFAOYSA-N	250.261	1.557	50	40	CDGB	
O=C(NNC(=O)c1ccc[nH]1)c1cccc(OC(F)F)c1	9645454	RDHZEDZOQWNKIV-UHFFFAOYSA-N	295.245	1.691	50	40	CDGB	
NNC(=O)c1cc2cc(Br)ccc2[nH]1	22864320	VOQZUVPFQJSTMC-UHFFFAOYSA-N	254.087	1.534	50	40	CDGB	
CC[C@@H](C)C(=O)NNC(=O)c1cc(Br)c[nH]1	23445605	SJEQDECQBHIELP-ZCFIWIBFSA-N	288.145	1.584	50	40	CDGB	
COCCNC(=O)/C(C#N)=C/c1cn(C)c2ccccc12	5014873	LSAUVSIYKYFQRM-FMIVXFBMSA-N	283.331	1.848	50	40	CDGB	
COc1ccc(N(CCC(N)=O)C(=O)CCl)cc1	6181954	RBFCFAJPIWFCSS-UHFFFAOYSA-N	270.716	1.142	50	40	CDGB	
CCNC(=S)NNC(=O)CCc1ccccc1	6438727	WTGWOJOZTGOLDI-UHFFFAOYSA-N	251.355	1.134	50	40	CDGB	
C/C(=N\NC(=O)c1ccccc1N)c1ccc(O)cc1O	409032577	JIFYVJSWAMUMQU-RQZCQDPDSA-N	285.303	1.834	50	40	CDGB	
N#C/C(=C/c1[nH]ncc1Br)C(N)=S	163227	MTQXNQOEXAMSLH-RJRFIUFISA-N	257.116	1.365	50	40	CDGB	
CO[C@H]1O[C@@H](CCl)[C@@H](Cl)C[C@H]1OC(C)=O	5063520	WBBHBLUJGMDNHY-KZVJFYERSA-N	257.113	1.526	50	40	CDGB	
CC(C)NC(=O)CC(=O)N/N=C/c1ccccc1Cl	5381051	TXNLHGMJCVJPMB-OVCLIPMQSA-N	281.743	1.705	50	40	CDGB	
N#CC1=C(N)Oc2nc[nH]c(=O)c2[C@@H]1c1ccc(F)cc1	8733734	VNRFBJLDGPUXHL-SNVBAGLBSA-N	284.250	1.127	50	40	CDGB	
O=C(N/N=C/c1ccccc1O)[C@H](O)c1ccccc1	27830	WHKXROBPWNTYIX-DWKHYPNZSA-N	270.288	1.576	50	40	CDGB	
CCOC(=O)N(NC(=O)CCl)c1ccccc1	4266127	YRDUMGNERQMTNO-UHFFFAOYSA-N	256.689	1.920	50	40	CDGB	
O=C(OC(CCl)CCl)[C@@H]1CC[C@H]2O[C@@H]2C1	100934408	ZKAXUXCPSXXOQE-FTLITQJKSA-N	253.125	1.943	50	40	CDGB	
COc1cccc(NC(=O)CCNC(=O)[C@H](C)Cl)c1	8733186	RPLDUJKFRJZDEH-VIFPVBQESA-N	284.743	1.767	50	40	CDGB	
CN1C(=O)/C(=N/NC(=O)c2cccnc2)c2ccccc21	100260351	LCOXNTUQQVVXOM-GHRIWEEISA-N	280.287	1.192	50	40	CDGB	
O=C1CCC/C(=N/NC(=O)[C@@H]2COc3ccccc3O2)C1	103456249	BLCCIVTWBOIPJS-FBKCMUNRSA-N	288.303	1.442	50	40	CDGB	
CCOC(=O)CNC(=O)Oc1ccc([N+](=O)[O-])cc1	100884237	YOMFKTQKPPEDRZ-UHFFFAOYSA-N	268.225	1.246	50	40	CDGB	
Cn1nnc2cc(C(=O)NNc3ccccc3)ccc21	111552290	FBZCBDOKXFYNNT-UHFFFAOYSA-N	267.292	1.725	50	40	CDGB	
Cc1nc2ccccn2c1C(=O)N/N=C/c1ccncc1	12652281	AVDJYPNDUJBCED-LICLKQGHSA-N	279.303	1.802	50	40	CDGB	
Cc1cc(C)nc(NNC(=O)Nc2cc(C)nn2C)n1	48870161	SRGGJXRDGXDGMM-UHFFFAOYSA-N	275.316	1.284	50	40	CDGB	
COc1ccc2c(c1)/C(=N/NC(=O)OC(C)(C)C)C(=O)N2	13894615	XTODQRITKWNCME-UHFFFAOYSA-N	291.307	1.876	50	40	CDGB	
CN1C(=O)/C(=N/NC(=O)Cc2cccn2C)c2ccccc21	6557266	NMTQSZNRLVVBDH-OBGWFSINSA-N	296.330	1.065	50	40	CDGB	
N#C/C(=C\c1ccccc1OC[C@@H]1CCCO1)C(N)=O	95406214	QTGOKDJZWBCLBY-RPHSKFLZSA-N	272.304	1.637	50	40	CDGB	
CC1(CC(=O)N/N=C/c2ccccc2F)OCCO1	408787340	YCRUTLVMJXZBCO-OQLLNIDSSA-N	266.272	1.429	50	40	CDGB	
CC(=O)c1cccc(Nc2nc(CC(=O)NN)cs2)c1	223451798	PJMKVTXPMOPSKS-UHFFFAOYSA-N	290.348	1.622	50	40	CDGB	
Cc1nccnc1N1CCC[C@H](NC(=O)CCl)C1	91364274	VABHPVARSCIYTG-JTQLQIEISA-N	268.748	1.109	50	40	CDGB	
CC(C)Oc1ccc2cc(B(O)O)ccc2c1Cl	382639912	LYRSCYODVGZRCU-UHFFFAOYSA-N	264.517	1.960	50	40	CDGB	
Cc1ccc(O)c(/C=N/NC(=O)c2cc(C)n[nH]2)c1	5818221	UYLGXLMJWGSANJ-VGOFMYFVSA-N	258.281	1.496	50	40	CDGB	
COc1cccc(/C=N/NC(=O)CNc2ccccc2)c1O	59235	PQTIGWOZMGNHPK-VCHYOVAHSA-N	299.330	1.963	50	40	CDGB	
CC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1ccncc1	271786	SMGNLQBXFRCMHU-ZDUSSCGKSA-N	255.277	1.752	50	40	CDGB	aggregator
CC(C)(C)c1cc(C(=O)NN)n(Cc2ccccc2)n1	121976	ISWFKWUMVJAOMN-UHFFFAOYSA-N	272.352	1.832	50	40	CDGB	
O=C(NNc1ccccc1)C(=O)NC1CCCCC1	6241233	NSUNGWNFCCUADW-UHFFFAOYSA-N	261.325	1.579	50	40	CDGB	
N#CC1=C(N)NC(C(C#N)C#N)=C(C#N)[C@H]1c1ccccc1	103659760	BCFVRNJUIZCRIR-CQSZACIVSA-N	286.298	1.508	50	40	CDGB	
CCCC(=O)NNC(=S)Nc1ccc(OC)c(OC)c1	6388998	DNDADBMGPDDGGI-UHFFFAOYSA-N	297.380	1.822	50	40	CDGB	
N#C/C(=C/c1ccccc1Br)C(=O)NC(N)=O	409229490	PWKOHIMSBLWJFO-YVMONPNESA-N	294.108	1.551	50	40	CDGB	
CC(=O)N/N=C/c1cc(C)n(-c2ccccn2)c1C	409246687	AIDPBUTXNWVFDS-CXUHLZMHSA-N	256.309	1.959	50	40	CDGB	
COC(=O)COc1ccc(C=C(C#N)C#N)cc1OC	40545096	AVMLXKYLHMDEOY-UHFFFAOYSA-N	272.260	1.678	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)C(=O)N2CCCC2)cc1	3059197	FCCOQCVXLMCGGV-XNTDXEJSSA-N	259.309	1.068	50	40	CDGB	
CS(=O)(=O)c1ccc(C(=O)CBr)cc1F	139736153	HCWOQPKMRYWHJL-UHFFFAOYSA-N	295.129	1.807	50	40	CDGB	
COc1cc(/C=N/NC(N)=O)cc(Cl)c1OC	3572409	WDDGZYRGCOFJHY-WLRTZDKTSA-N	257.677	1.359	50	40	CDGB	
O=C(N/N=C/c1c[nH]c2ccccc12)[C@H]1CCCO1	1740072	GDYYFKCVEAYXJE-BPKVKKHESA-N	257.293	1.797	50	40	CDGB	
C[C@@H](Cl)C(Cl)(Cl)[C@H](O)NC(=O)CCl	1576974	PZWKDMNIIKKGPY-WUJLRWPWSA-N	268.955	1.461	50	40	CDGB	
CC(C)CC(=O)NNC(=O)[C@@H](C)N1C[C@@H](C)OC(C)(C)C1	106671115	AAROSQYSFKLPQH-VXGBXAGGSA-N	299.415	1.068	50	40	CDGB	
C[C@]1(C(=O)NNC(=O)c2cccnc2)CC1(Cl)Cl	27634771	WDXSJBXNYBDFQO-SNVBAGLBSA-N	288.134	1.427	50	40	CDGB	
CC[C@@H](C)[C@@H](N)C(=O)N/N=C/c1cccc2nccnc12	2394067	FRWLQEHHIHWBHR-BZWZNCMDSA-N	285.351	1.453	50	40	CDGB	
Cc1cc(OCC(=O)NNC(=O)C2CCC2)ccc1Cl	12870808	JPZYYRIZMLMUJY-UHFFFAOYSA-N	296.754	1.975	50	40	CDGB	
N#C/C(=C/c1ccc2c(c1)OCO2)c1n[nH]c(N)c1C#N	5387528	ZEYLBMZRBYXANQ-OQFOIZHKSA-N	279.259	1.656	50	40	CDGB	
O=C(N/N=C1/CCSC1)c1ccc2c(c1)OCO2	6829241	GIYQTBQQDFPKLG-LCYFTJDESA-N	264.306	1.638	50	40	CDGB	
Cc1nc2ccccn2c1C(=O)NNC(=O)C[C@H]1C=CCC1	7810413	BKAIFCWXZJFIIO-LBPRGKRZSA-N	298.346	1.760	50	40	CDGB	
CCN(CC)c1ccc([N+](=O)[O-])cc1C(=O)NN	22124640	BIFBTTHYJQWYOO-UHFFFAOYSA-N	252.274	1.045	50	40	CDGB	
O=C(N/N=C\c1ccccc1)C(=O)N/N=C/c1ccccc1	31342732	GTIBACHAUHDNPH-MJZABRMRSA-N	294.314	1.287	50	40	CDGB	
Cc1cc(/C=C(\C#N)C(N)=O)c(C)n1C[C@H]1CCCO1	42912935	PFCIEGDOSQKTHQ-WTWVRAIASA-N	273.336	1.676	50	40	CDGB	
Cn1c(=O)n(C)c2cc(NC(=O)CSC#N)ccc21	226233865	XFJGTGAECRYUEK-UHFFFAOYSA-N	276.321	1.030	50	40	CDGB	
O=C(O)COc1ccccc1/C=N/NC(=O)c1ccccn1	381429	PEIGWBZQDHJEMW-RQZCQDPDSA-N	299.286	1.309	50	40	CDGB	
CC1=C(C#N)C(=O)N(C)C(=O)/C1=C\Nc1ccc(O)cc1	16693902	MGJIKGPHWIOPQG-JYRVWZFOSA-N	283.287	1.527	50	40	CDGB	
CC(C)CNC(=O)CC(=O)N/N=C/c1ccc(F)cc1	3057744	ZGUFHVOEBJFGRY-RQZCQDPDSA-N	279.315	1.438	50	40	CDGB	
CC(C)(C)NC(=O)C(=O)NNC(=O)c1ccc(Cl)cc1	4713743	RRAZHYNVBXEQFW-UHFFFAOYSA-N	297.742	1.016	50	40	CDGB	
NNC(=O)COc1ccc(Cl)cc1Br	578723	ASADLXZPDIFZGB-UHFFFAOYSA-N	279.521	1.471	50	40	CDGB	
CCOC(=O)[C@@]1(CCOC(C)=O)CCCC[C@]1(O)C#N	100333902	DDYXIJSBNQFUKN-KBPBESRZSA-N	283.324	1.318	50	40	CDGB	
O=C(NNC(=O)C1CC1)c1nccc2ccccc12	58429802	LGQOXUMEXQUFGJ-UHFFFAOYSA-N	255.277	1.406	50	40	CDGB	
Cc1ccc(C(=O)NNC(=O)c2cccnc2O)cc1	12941025	QZOZSVUTYJVIEY-UHFFFAOYSA-N	271.276	1.170	50	40	CDGB	
O=C(NNC(=O)c1ccccc1F)c1cccc(O)c1	9548787	NSONAEYJHDHCEA-UHFFFAOYSA-N	274.251	1.606	50	40	CDGB	
Cc1ccc(C(=O)Nc2ccc(CC(=O)NN)cc2)cc1	225315147	XSSSCIMYFPDGLS-UHFFFAOYSA-N	283.331	1.780	50	40	CDGB	
CS(=O)(=O)[C@H](Br)C(=O)c1cccc(N)c1	96517839	XBQNOCJCWYSWDD-VIFPVBQESA-N	292.154	1.217	50	40	CDGB	
CC[C@H](/C=N/NC(N)=O)c1cccc(OC)c1OC	5541316	YAORUCCSJYYVPN-KOLYXTFFSA-N	265.313	1.852	50	40	CDGB	
COc1ccc(-c2nc(C#N)c(NNC(=O)CF)o2)cc1	28293803	JKQXPWUMFJJVCY-UHFFFAOYSA-N	290.254	1.634	50	40	CDGB	
COc1ccccc1/C=N/NC(=O)c1ccc(=O)n(C)c1	195743	DRUGRKVPYBMKLQ-CXUHLZMHSA-N	285.303	1.158	50	40	CDGB	
COc1ccccc1OCc1ccc(C(=O)NN)o1	370158	ZATFERFECYFMBQ-UHFFFAOYSA-N	262.265	1.471	50	40	CDGB	
CCOC(=O)C(=O)N/N=C(/C)c1ccc(OCC)cc1	6487888	GOHPZBVRLTWMEK-GDNBJRDFSA-N	278.308	1.489	50	40	CDGB	
N#CC1=C(N)N=C(S)[C@H](C(N)=O)[C@@H]1c1ccccc1F	496371	YAAPJKWMAGHGGK-ZJUUUORDSA-N	290.323	1.047	50	40	CDGB	
O=C1O[C@H]2[C@@H]3C[C@@H](C[C@@]13Cl)[C@H]2I	103682810	DBMISACUZNCQEU-XDUWNTRXSA-N	298.507	1.733	50	40	CDGB	
CN1C(=O)/C(=N/NC(=O)c2cccc(F)c2)c2ccccc21	101666929	AKJYXXFPVSJTON-NBVRZTHBSA-N	297.289	1.936	50	40	CDGB	
CC(=O)NNc1oc(-c2ccc(C)cc2)nc1C#N	28405942	NGPQXWUUJUMXAM-UHFFFAOYSA-N	256.265	1.985	50	40	CDGB	
Cc1ccc(NNC(=O)C(=O)N2CCCCC2)cc1	2237426	CASBYPZBKSLVOJ-UHFFFAOYSA-N	261.325	1.451	50	40	CDGB	
NC(=O)N/N=C/c1c(F)c(F)c(F)c(F)c1F	5504553	SYORFDLAKRSGMU-JPCFUAGBSA-N	253.130	1.384	50	40	CDGB	
CN(C(=O)/C(C#N)=C\c1ccco1)c1cnn(C)c1	73114349	SPRUGNVTCODGSF-POHAHGRESA-N	256.265	1.583	50	40	CDGB	
O=C(O)c1ccc(CN2CCN(CCCl)CC2)cc1	78582766	WHJCTWDTFHYYGE-UHFFFAOYSA-N	282.771	1.741	50	40	CDGB	
O=C(Cl)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	45958166	WIMYASCYTYRXDY-QMMMGPOBSA-N	281.695	1.576	50	40	CDGB	
COc1ccccc1C(=O)NNC(=O)c1ccccc1O	290233	NRTZUHOQODXBQI-UHFFFAOYSA-N	286.287	1.476	50	40	CDGB	
Cc1cccc(NCC(=O)N/N=C/c2ccc[nH]2)c1	520203	PHLCBBNIZKAAQP-RQZCQDPDSA-N	256.309	1.885	50	40	CDGB	
O=C(NNC(=O)C1CCC1)c1cc(-c2ccccc2)on1	12925274	ZZQKRVPDZFQMBR-UHFFFAOYSA-N	285.303	1.903	50	40	CDGB	
Cc1cc(C(=O)NNS(=O)(=O)c2ccccc2)c(C)o1	16149682	MXDIHHMRZWHHTE-UHFFFAOYSA-N	294.332	1.520	50	40	CDGB	
N#C/C(=C\c1ccc[nH]1)C(=O)NCc1ccccn1	6644615	CQVJQSAEFADFMP-DHZHZOJOSA-N	252.277	1.633	50	40	CDGB	
CC(C)[C@H](N)C(=O)N/N=C/C1=Cc2ccccc2OC1	8235720	RNOZNIMMCPMVEG-WZCGUGGKSA-N	273.336	1.548	50	40	CDGB	
OC[C@@H](Br)C(F)(F)Br	64370206	AXMQNZRRMDTVHT-UWTATZPHSA-N	253.868	1.730	50	40	CDGB	
CC(=O)N/N=C/c1cc(C)n(-c2ccncc2)c1C	409020861	UVXZNRYMXYTYAN-CXUHLZMHSA-N	256.309	1.959	50	40	CDGB	
O=S1(=O)C[C@@H]2SSN(c3ccccc3)[C@@H]2C1	5377604	KSADJZVJFLXIKO-ZJUUUORDSA-N	273.404	1.969	50	40	CDGB	
COc1ccc([C@H]2CS(=O)(=O)C[C@H]2Cl)cc1	5675941	XUJICAYIXOWBFT-GHMZBOCLSA-N	260.742	1.815	50	40	CDGB	
CCNC(=O)C(=O)N/N=C/c1cccc2ccccc12	59517052	URRNKORIVFWGGI-LICLKQGHSA-N	269.304	1.426	50	40	CDGB	
CS(=O)(=O)c1ccc(C(=O)CSC#N)cc1	8730046	MPTQKIMSSOFYEQ-UHFFFAOYSA-N	255.320	1.487	50	40	CDGB	
O=C(N/N=C/c1ccc[nH]1)c1ccc2c(c1)OCCO2	506381	CADPGAACWFZKSF-CXUHLZMHSA-N	271.276	1.550	50	40	CDGB	
C/C(=N\NC(=O)CC1(C)OCCO1)c1ccccc1	38534880	WEAVUQVQTDTGQK-RVDMUPIBSA-N	262.309	1.680	50	40	CDGB	
COC(=O)N/N=C/c1cc(Cl)cc(OC)c1O	4676734	ZVJJOUYARFQFDJ-LFYBBSHMSA-N	258.661	1.744	50	40	CDGB	
CC(=O)Nc1cccc(NC(=O)CBr)c1	5639367	ZBPWICCAYZSXLT-UHFFFAOYSA-N	271.114	1.978	50	40	CDGB	
CC(=O)N1CC[C@H](CI)C1	79436822	DWHNYLXNUKHPIX-SSDOTTSWSA-N	253.083	1.290	50	40	CDGB	
C[C@H](C(=O)NN)S(=O)(=O)c1cc(Cl)ccc1Cl	95929495	BONIBBMLJFXWJZ-RXMQYKEDSA-N	297.163	1.146	50	40	CDGB	
CO[C@@H]1CN(C(=O)/C(C#N)=C/C(C)C)CC[C@@]12CCCO2	585289242	GOJMXHFVKOFPDG-NBBUPCKLSA-N	292.379	1.889	50	40	CDGB	
OB(O)c1cc(OCC2CC2)cc(C(F)(F)F)c1	2297736039	PJPJNXSFRCDIJJ-UHFFFAOYSA-N	260.020	1.174	50	40	CDGB	
CCOC(=O)/C(C#N)=C\Nc1ccccc1C(=O)OC	102264496	WLGFWGGCZNVOBQ-KTKRTIGZSA-N	274.276	1.856	50	40	CDGB	
C[C@H](NC(=O)CN1CCC(O)(C#N)CC1)c1ccccc1	101470584	LGFPVSNHFIGDRU-ZDUSSCGKSA-N	287.363	1.214	50	40	CDGB	
CCn1c(NNC(=O)c2ccco2)nc2ccccc2c1=O	11156366	HEFYEALJRDDXJZ-UHFFFAOYSA-N	298.302	1.766	50	40	CDGB	
COc1ccc(CC(=O)NNC(=O)[C@H]2CC=CCC2)cc1	12740270	BSSBNRMPROYGQR-ZDUSSCGKSA-N	288.347	1.741	50	40	CDGB	
CCCCN(C(=O)CCl)[C@H]1CCS(=O)(=O)C1	3866176	VKMJMESXFCNSSL-VIFPVBQESA-N	267.778	1.041	50	40	CDGB	
CCNC(=S)NNC(=O)[C@@H](C)Oc1ccc(C)cc1	6401299	MBPOVKHPNDPYNI-SNVBAGLBSA-N	281.381	1.278	50	40	CDGB	
COc1ccc(C(=O)N/N=C/c2ccc3nonc3c2)cc1	4694665	UBMQHXIMTGMDNP-CXUHLZMHSA-N	296.286	1.995	50	40	CDGB	
CC(=O)NNC(=O)[C@H](C)Oc1ccc2ccccc2c1	7649880	IXLYIUYCDSJCQX-JTQLQIEISA-N	272.304	1.774	50	40	CDGB	
CC(=O)c1ccc(C(=O)NNC(=O)c2ccco2)s1	7959973	VOHGXJOPGYGMSO-UHFFFAOYSA-N	278.289	1.619	50	40	CDGB	
CCOC(=O)NNC1=CC(=O)C[C@@H](c2ccco2)C1	408751366	HKKVRRUJRGWZDO-VIFPVBQESA-N	264.281	1.861	50	40	CDGB	
Cc1c(C(=O)NN)c2ccccc2n1C(=O)c1ccco1	216951483	DBCFUHDXZNGMHC-UHFFFAOYSA-N	283.287	1.835	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)Cn2nnc3ccccc32)cc1	228870	XGJJLLFKTRUALI-LICLKQGHSA-N	293.330	1.890	50	40	CDGB	
COc1c(O)cccc1/C=N/NC(=O)Cn1ccnc1C	553993	INDQTZJOFHYTJG-LZYBPNLTSA-N	288.307	1.056	50	40	CDGB	
Cc1c(Cl)cccc1NC(=O)CNC(=O)CCl	4206402	RTOOBADLSRNLPO-UHFFFAOYSA-N	275.135	1.942	50	40	CDGB	
O=C(CCCOc1ccccc1)NNC(=O)c1ccncc1	6541824	BDWUJMPCSYMWKL-UHFFFAOYSA-N	299.330	1.702	50	40	CDGB	
Cc1ccc2c(c1)/C(=N/NC(=O)c1ccncc1)C(=O)N2	6672421	KZKXOAFSGAYKJZ-UHFFFAOYSA-N	280.287	1.476	50	40	CDGB	
CC(C)(C)OC(=O)N[C@H](CC1CCC1)[C@H](O)C#N	59975735	LZUUVDRIDDRQHN-GHMZBOCLSA-N	254.330	1.954	50	40	CDGB	in-vitro
O=C(CC(=O)NC1CCCCC1)NN=C1CCCC1	59427911	ROFVMQHXGRAFSE-UHFFFAOYSA-N	265.357	1.872	50	40	CDGB	
CN1[C@@H]2CC[C@@H]1CC(OC(=O)CBr)C2	104185128	QRXPCMXNKZZODZ-HTQZYQBOSA-N	262.147	1.550	50	40	CDGB	
C=CCNC(=S)NNC(=O)[C@@H](C)Oc1ccc(F)cc1	6852732	XYPOTMWMNHKFQU-SECBINFHSA-N	297.355	1.274	50	40	CDGB	
COC(=O)NNC(=O)Cc1ccc2ccccc2c1	9315197	OYWYUHFUEHGUQJ-UHFFFAOYSA-N	258.277	1.770	50	40	CDGB	
O=C(COc1ccccc1)N/N=C\c1ccccc1C(=O)O	83326448	RPBORKIVHAXNQN-YVLHZVERSA-N	298.298	1.914	50	40	CDGB	
C=CCn1c(Cc2ccccc2)ccc1C(=O)NN	226027891	LNZARABBGDTBPE-UHFFFAOYSA-N	255.321	1.868	50	40	CDGB	
O=S(=O)(NC(CCl)CCl)c1ccccc1	1711120	QFFYDQFZIWBBOA-UHFFFAOYSA-N	268.165	1.811	50	40	CDGB	
CNC(=O)[C@@H]1C(S)=NC(N)=C(C#N)[C@H]1c1ccccc1	481741	UMACFRGFIPWFNX-GHMZBOCLSA-N	286.360	1.168	50	40	CDGB	
N#CC1=C(N)NC(C(C#N)C#N)=C(C#N)[C@@H]1c1ccccc1	103659765	BCFVRNJUIZCRIR-AWEZNQCLSA-N	286.298	1.508	50	40	CDGB	
CC(C)SCC(=O)NNC(=O)Cc1ccccc1	24542500	VVHQADUIXOZZMW-UHFFFAOYSA-N	266.366	1.518	50	40	CDGB	
CNC(=O)NNC(=O)C1C2CC3CC(C2)CC1C3	48949152	YKCBVNJKWRLYCG-UHFFFAOYSA-N	251.330	1.019	50	40	CDGB	
CC(C)C[C@@H](N)C(=O)N/N=C/C1=Cc2ccccc2OC1	5072198	KZGWNQRZWQKUDZ-UHPUNMKFSA-N	287.363	1.938	50	40	CDGB	
Cc1cccc[n+]1CC(=O)N/N=C/c1c[nH]c2ccccc12	5548907	DFRYTAJREPOQOK-UHFFFAOYSA-O	293.350	1.914	50	40	CDGB	
N#CC1=C(N)N[C@@H]2O[C@H](c3ccccc3)C[C@]12C#N	1278162	YIOHDUZZWNZGOT-YUTCNCBUSA-N	252.277	1.281	50	40	CDGB	
C/C(=N\NC(=O)c1cccn1C)c1csc(N)n1	54293470	LRIHJPUGNOWHCM-VGOFMYFVSA-N	263.326	1.218	50	40	CDGB	
CC(C)CNC(=S)NNC(=O)c1ccccc1F	6827129	MKONDJCJCIHGMP-UHFFFAOYSA-N	269.345	1.591	50	40	CDGB	
CCO/C=C(\C#N)C(=O)N[C@@H](C)c1nc(C(C)(C)C)no1	98053063	QRFQZBYCYCWIFK-WKMLFNHBSA-N	292.339	1.988	50	40	CDGB	
CSc1nccnc1CN(C(=O)CCl)C1CC1	79435477	OWMCQDRWDZHIMX-UHFFFAOYSA-N	271.773	1.928	50	40	CDGB	
NNC(=O)c1cnc(C2(c3ccccc3)CC2)nc1	225316001	IFJLYFJZCYSYCX-UHFFFAOYSA-N	254.293	1.160	50	40	CDGB	
Cn1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cn1	253395945	CTXLSIKRWGPBJZ-GFCCVEGCSA-N	270.292	1.235	50	40	CDGB	
CCOC(=O)[C@H]1[C@H](C)[C@H](Br)C(=O)O[C@@H]1C	5409980	UIRHINGTVSYSOQ-YWIQKCBGSA-N	279.130	1.511	50	40	CDGB	
O=C(NNC(=O)C(Cl)Cl)c1ccc([N+](=O)[O-])cc1	5569489	XIERRIXACLURBV-UHFFFAOYSA-N	292.078	1.160	50	40	CDGB	
CC(C)NC(=O)/C(C#N)=C\c1ccc2c(c1)OCO2	5384408	ZWAVOJWQHPLCEF-WZUFQYTHSA-N	258.277	1.847	50	40	CDGB	
CC1=NNC(=O)[C@@H]1CCC(=O)N/N=C(\C)c1ccco1	100686758	PSKSNRBXPZJROZ-KXUVPBGPSA-N	276.296	1.022	50	40	CDGB	
Cc1ncc(CO)c(/C=N/NC(=O)c2ccoc2C)c1O	256112	FYFQDGOOPKJLEJ-OMCISZLKSA-N	289.291	1.253	50	40	CDGB	
Cc1n[nH]c2c1[C@H](c1c(C)nn(C)c1C)C(C#N)=C(N)O2	13136875	JYPHNPFXQGPYOH-LBPRGKRZSA-N	284.323	1.287	50	40	CDGB	
C[C@@H]1C[C@@H]1C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1	17329878	VBJPNIMMUINODV-XCBNKYQSSA-N	263.253	1.012	50	40	CDGB	
O=C(NNC(=O)c1cc(-c2ccccc2)n[nH]1)c1ccoc1	17519495	PYJRYZFITKZFIJ-UHFFFAOYSA-N	296.286	1.745	50	40	CDGB	
N/C(=N\NC(=O)c1ccccc1N)c1cccc([N+](=O)[O-])c1	65090617	ZKYSQIPVOLUTMI-UHFFFAOYSA-N	299.290	1.227	50	40	CDGB	
C[C@@H](Br)C(=O)N(C)Cc1cnn(C)c1	96511372	XIGBKKWKDCPHNG-SSDOTTSWSA-N	260.135	1.162	50	40	CDGB	
O=C1N[C@@H](c2ccccc2Br)C(=O)O1	1772714720	MDKBOVCBAXKSRC-ZETCQYMHSA-N	256.055	1.757	50	40	CDGB	
CCNc1nc(Cl)nc(N2C[C@@H](CCl)OC2=N)n1	5003905	KPWZAXOKCQYFDX-RXMQYKEDSA-N	291.142	1.336	50	40	CDGB	
N#C/C(=C/c1ccc2c(c1)OCO2)C(=O)N1CCOCC1	143853	XFHZTNILALEOOM-GHXNOFRVSA-N	286.287	1.181	50	40	CDGB	
O=C(CCl)Nc1cc(C(=O)O)cc(C(=O)O)c1	1466067	JIXLTJSFSIQKEI-UHFFFAOYSA-N	257.629	1.260	50	40	CDGB	
N#CC1=C(N)n2nc(C(F)(F)F)nc2N[C@H]1c1ccco1	4292532	KYKJFJCOANWWLW-SSDOTTSWSA-N	296.212	1.708	50	40	CDGB	
C=CCOc1ccccc1C(=O)NNC(=O)c1cccnc1	8554846	CONQDGFCITZZLW-UHFFFAOYSA-N	297.314	1.721	50	40	CDGB	
O=C1COc2cc([N+](=O)[O-])c(NC(=O)CCl)cc2N1	68580912	OJQTZSVKBZTSSX-UHFFFAOYSA-N	285.643	1.103	50	40	CDGB	in-vitro
CCC(=O)NNc1cc(CC)nc(-c2ccccn2)n1	78731993	SCIZTICVDUKZKS-UHFFFAOYSA-N	271.324	1.954	50	40	CDGB	
COC(=O)c1cccc(NS(=O)(=O)CCCCl)c1	36881630	IMALHOHJIPZRSK-UHFFFAOYSA-N	291.756	1.844	50	40	CDGB	
COP(O)(O)(c1ccccc1)c1ccccc1	78205084	HUZHVHKOZSPTJD-UHFFFAOYSA-N	250.234	1.567	50	40	CDGB	
O=c1c2nnc(CCl)n2ccn1-c1ccccc1	96516539	IRTTXTSFGCXFJS-UHFFFAOYSA-N	260.684	1.619	50	40	CDGB	
N#C/C(=C\c1ccncc1)C(=O)NC[C@H]1CCCO1	1102856	MYAFCKSUJDSXKQ-YQCJOKCJSA-N	257.293	1.284	50	40	CDGB	
CCOc1ccccc1NC(=O)CCNC(=O)CCl	15423087	CZGFBMPKNHMCRJ-UHFFFAOYSA-N	284.743	1.769	50	40	CDGB	
IC[C@H]1CN[C@@H](N2CCCC2)S1	19327912	GTYBNTVPQFXEQY-YUMQZZPRSA-N	298.193	1.506	50	40	CDGB	
C[C@]1(C(=O)O)CC[C@@H](C(N)=O)[C@]1(C)CBr	4228073	GDVKTHPEYJKGGD-QUNWWBBNSA-N	278.146	1.374	50	40	CDGB	
CCn1c(NNC(=O)c2ccoc2)nc2ccccc2c1=O	11163147	JLOYHADUQFZLIE-UHFFFAOYSA-N	298.302	1.766	50	40	CDGB	
O=C(Cc1ccc(F)cc1)NNC(=O)c1ccccc1	8380906	KSJLGNOVCPUNPT-UHFFFAOYSA-N	272.279	1.829	50	40	CDGB	
COc1ccc(-c2cn3cc(C(=O)NN)ccc3n2)cc1	4024766	ZEMHSKZXJQSYMJ-UHFFFAOYSA-N	282.303	1.613	50	40	CDGB	
C[C@@H](Oc1ccccc1F)C(=O)NNC(=O)C1CCC1	6984810	FKYZZZXMHJJXQO-SECBINFHSA-N	280.299	1.541	50	40	CDGB	
N=C1N/C(=N/NC(=O)COc2ccccc2)c2ccccc21	18209315	YYYFPMXOLTWWHG-UHFFFAOYSA-N	294.314	1.472	50	40	CDGB	
O=C(Cc1ccc2c(c1)OCO2)N/N=C/c1ccc[nH]1	409089268	ZOHCDYAGHWDEMP-LZYBPNLTSA-N	271.276	1.436	50	40	CDGB	
NNC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1	36057417	UOQMITUFKUMXAU-UHFFFAOYSA-N	288.273	1.307	50	40	CDGB	
Cc1ccc(NC(=O)NN(C)C)cc1NC(=O)NN(C)C	144512	ZWYDMKZQZQRIDR-UHFFFAOYSA-N	294.359	1.191	50	40	CDGB	
O=C(NNC(=O)c1ccco1)c1cc(F)cc(F)c1	8354477	FRNPWBREDAJXMB-UHFFFAOYSA-N	266.203	1.633	50	40	CDGB	
COC(=O)C[C@H](NC(=O)CCl)c1cccs1	37008312	XFMVVOSWKDAEAE-ZETCQYMHSA-N	261.730	1.707	50	40	CDGB	
O=C(CCc1ccccc1)NNC(=O)c1cccnc1	378955	DHLFJKXVQJNIDD-UHFFFAOYSA-N	269.304	1.475	50	40	CDGB	
C[C@H](C(=O)CBr)N1C(=O)c2ccccc2C1=O	12016233	AQFBADWSFABGCC-SSDOTTSWSA-N	296.120	1.635	50	40	CDGB	
C=CCNC(=O)C(=O)N/N=C/c1cccc(Cl)c1	59505935	HETKZZSRCOTCMO-OVCLIPMQSA-N	265.700	1.092	50	40	CDGB	
O=C(Cc1c[nH]c2ccccc12)NNC(=O)c1ccco1	8355082	QGLDVYBXDAMUNI-UHFFFAOYSA-N	283.287	1.765	50	40	CDGB	
CCSc1nc2c(c(=O)[nH]1)[C@@H](C(C)C)C(C#N)=C(N)O2	8580296	OEAKWKMUPMLMDO-QMMMGPOBSA-N	292.364	1.708	50	40	CDGB	
COc1ccc(/C=N\NC(=O)C(C)C)cc1[N+](=O)[O-]	58885423	HMWWEPREUPKXLK-QPEQYQDCSA-N	265.269	1.710	50	40	CDGB	
CC1=NN(C(=O)c2ccccc2)[C@@](C)(NNC(=O)CC#N)C1	59366424	PQYRTMUYAFRUCN-OAHLLOKOSA-N	299.334	1.159	50	40	CDGB	
CCOC(=O)NC(=O)/C(C#N)=C/Nc1sccc1C#N	100219625	ONRUJYUMBORMQG-VQHVLOKHSA-N	290.304	1.712	50	40	CDGB	
COC(=O)NNC(=O)COc1ccc(C(C)(C)C)cc1	2134958	RRCVAXYHYYDMJP-UHFFFAOYSA-N	280.324	1.750	50	40	CDGB	
C=CCNC(=S)NNC(=O)Cc1ccc(Cl)cc1	14569500	XJSRSIUUHBJWEL-UHFFFAOYSA-N	283.784	1.564	50	40	CDGB	
O=C(CN1CCCCC1)NC(=O)N/N=C\c1ccccc1	31667022	KWTBTTLDKKBCDL-WJDWOHSUSA-N	288.351	1.332	50	40	CDGB	
CN(C)CC(CBr)CBr	196677568	FGRPGVDRSCPDNQ-UHFFFAOYSA-N	258.985	1.954	50	40	CDGB	
Cc1ncsc1C(=O)NNC(=O)c1c(C)noc1C	59005871	ZYBYWUJWINNZMQ-UHFFFAOYSA-N	280.309	1.131	50	40	CDGB	
Cc1noc(NC(=O)CCl)c1Br	160838	HCTNKQJULAZSEI-UHFFFAOYSA-N	253.483	1.923	50	40	CDGB	
N#C/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)NC1CC1	7163929	CZQUDZRFUHTQHE-UXBLZVDNSA-N	257.249	1.780	50	40	CDGB	
COc1cc(NC/C(C)=N\NC(N)=O)c2ncccc2c1	16918720	FGFLUKMSILMZDS-NVMNQCDNSA-N	287.323	1.700	50	40	CDGB	
CC(=O)C1=C(N)OC(C)=C(C#N)[C@H]1c1ccc[n+](C)c1	370221	LTTUWHWGLKDZSQ-CQSZACIVSA-O	270.312	1.182	50	40	CDGB	
CCCCNC(=O)C(=O)N/N=C/c1ccc(F)cc1	59371647	JKESMFQDXAZLGB-CXUHLZMHSA-N	265.288	1.192	50	40	CDGB	
O=C1OC(=O)[C@H]2[C@H]1[C@@H]1[C@H]3[C@@H]4[C@H]5[C@@H]3[C@@]13CCCC[C@@]53[C@H]42	104281436	OCGKLAPJHREOCD-NQSCYVOESA-N	256.301	1.614	50	40	CDGB	
O=C(Cc1ccccc1)NNC(=O)Cc1ccc(F)cc1	24978302	JLWCVZOFVYFDCK-UHFFFAOYSA-N	286.306	1.758	50	40	CDGB	
COc1cc(/C=N/NC(C)=O)ccc1OC(C)C	409016762	VPKGGBQONWJTGC-RIYZIHGNSA-N	250.298	1.952	50	40	CDGB	
NNC(=O)c1cnc(Cc2ccccc2)nc1N1CCCC1	223460142	XILUOYFLZXDBSL-UHFFFAOYSA-N	297.362	1.271	50	40	CDGB	
CO[Si](CCCOc1cccc(N)c1)(OC)OC	195754548	HUPGCAGBHBJUJC-UHFFFAOYSA-N	271.389	1.916	50	40	CDGB	
C/C(CC(=O)NC(C)(C)C)=N\NC(=O)c1ccco1	101159538	ATSNEEHTRYMNGX-OQLLNIDSSA-N	265.313	1.690	50	40	CDGB	
CCOC(=O)NNS(=O)(=O)c1ccc(C)cc1C	12793770	XFVAZORXVSQMKW-UHFFFAOYSA-N	272.326	1.243	50	40	CDGB	
C[C@H]1CC(C)(C)N(CC(=O)NN)c2ccc(F)cc21	223189870	FWYVETZENIXDQN-VIFPVBQESA-N	265.332	1.908	50	40	CDGB	
CC(C)(CC(=O)NN)CC(=O)Nc1ccc(F)cc1	199423171	ZNFUVPSRSQWNGU-UHFFFAOYSA-N	267.304	1.561	50	40	CDGB	
OB(O)c1ccc(Cl)nc1C(F)(F)C(F)(F)F	169810477	OKCLGOSBTCCQMC-UHFFFAOYSA-N	275.369	1.069	50	40	CDGB	
COc1ccc(C2=C(C#N)C(=O)OCCN2C)cc1	1607560	SZUSGLXHWVWQTD-UHFFFAOYSA-N	258.277	1.418	50	40	CDGB	
CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/NC(=O)CC#N	103857598	RICIXTONOCOOSF-GFQQVXNGSA-N	283.291	1.041	50	40	CDGB	
COCc1cccc(C(=O)NNC(=O)c2cccnc2)c1	12932696	QBFBOZYQPGYOJN-UHFFFAOYSA-N	285.303	1.303	50	40	CDGB	
CCc1ccccc1NC(=S)NNC(=O)COC	6395234	AHQZUAAVQZCDPI-UHFFFAOYSA-N	267.354	1.213	50	40	CDGB	
CCNC(=S)NNC(=O)[C@H](C)Oc1ccc(C)cc1	6401338	MBPOVKHPNDPYNI-JTQLQIEISA-N	281.381	1.278	50	40	CDGB	
COc1ccc(-c2n[nH]cc2/C=C(\C#N)C(N)=O)cc1OC	6628082	VKXNZZHMLLQIQD-BJMVGYQFSA-N	298.302	1.486	50	40	CDGB	
CC(C)C(=O)[C@@H](C[C@H](Cl)[N+](C)(C)C)C(=O)O	71404745	RPCPISLONJWNPZ-RKDXNWHRSA-O	250.746	1.574	50	40	CDGB	
CS(=O)(=O)[C@H](Br)[C@@H](O)c1ccccc1	96518990	TXVQBEZNRVVKHB-IUCAKERBSA-N	279.155	1.486	50	40	CDGB	
N#C/C(=C\c1ccncc1)C(=O)NCc1ccco1	5069151	RCUNLCOUQKBBBU-XYOKQWHBSA-N	253.261	1.898	50	40	CDGB	
CN(C)P(=O)(NC(=O)c1ccccc1)N(C)C	169587662	JVBMESCWCUZTLC-UHFFFAOYSA-N	255.258	1.648	50	40	CDGB	
O=C(CC(=O)NC1CCCCC1)N/N=C/c1ccccn1	5605167	VAJQGYOOGMNEDB-GZTJUZNOSA-N	288.351	1.371	50	40	CDGB	
COC(=O)CCc1ccc(NC(=O)CCl)cc1	1664125	JBUDCZWVTRZETG-UHFFFAOYSA-N	255.701	1.970	50	40	CDGB	
CC(=O)NNc1ncnc2c1cnn2-c1ccc(C)cc1	4355162	YNALLZIKYAXONY-UHFFFAOYSA-N	282.307	1.587	50	40	CDGB	
COCC(=O)NNC(=O)c1cc2c(s1)CCCCC2	41593645	PELCQDXZGJUPHO-UHFFFAOYSA-N	282.365	1.424	50	40	CDGB	
C/C(=N\NC(N)=O)c1ccc(N2CCOCC2)c(F)c1	43776349	UWVGTYCGEXWDDD-CXUHLZMHSA-N	280.303	1.055	50	40	CDGB	
O=C(CN1Cc2ccccc2C1)N/N=C/c1ccco1	409193599	HMOZXBBAZOKFDP-LZYBPNLTSA-N	269.304	1.746	50	40	CDGB	
Cn1ccnc1[C@@H](NC(=O)CCl)c1ccccc1	9915582	BRNPCAZHCQBIIH-LBPRGKRZSA-N	263.728	1.865	50	40	CDGB	
O=C(N/N=C\c1cccnc1)[C@@H]1COc2ccccc2O1	31902255	CCTCXJGFYPCIBK-DUPVFGOHSA-N	283.287	1.372	50	40	CDGB	
COc1cc(C(=O)NN)cc(OC)c1Br	35683982	FOUWHKNTQJDOLX-UHFFFAOYSA-N	275.102	1.070	50	40	CDGB	
C[C@H](Cl)C(=O)Nc1ccc(-n2cccn2)nc1	37006075	BRLBGMOGFNWZDK-QMMMGPOBSA-N	250.689	1.833	50	40	CDGB	
O=C(N[C@@H]1CCN(C(=O)CCl)C1)OCc1ccccc1	83318355	CASZWTJNHOXXEK-GFCCVEGCSA-N	296.754	1.753	50	40	CDGB	
NC(=S)NNC(=O)c1cc(C(F)(F)F)ccc1F	94597598	UPFCZKIZXQGOLV-UHFFFAOYSA-N	281.234	1.323	50	40	CDGB	
C/C(=N\NC(=O)c1cccc(O)c1)c1ccc(O)cc1O	8408569	UDAYZJYJHCNAOY-CXUHLZMHSA-N	286.287	1.957	50	40	CDGB	
O=NN(CCCl)C(=O)Nc1ccc(CCO)cc1	4995251	NTZSYFSEHZHPRF-UHFFFAOYSA-N	271.704	1.976	50	40	CDGB	
Cc1cc(C)n(CC(=O)N/N=C2\C[C@@H]3C=CC[C@H]23)n1	8513303	OBBLDINCVVWNCZ-NWKFZWBHSA-N	258.325	1.568	50	40	CDGB	
CC(C)OC(=O)[C@@]12CC[C@@](C)(C(=O)OC1=O)C2(C)C	103708061	SHCAVGZYJRVABE-KBPBESRZSA-N	268.309	1.834	50	40	CDGB	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCl	4288842	KDURQOJTVSURJA-LBPRGKRZSA-N	294.738	1.607	50	40	CDGB	in-vitro
CC(/C=N/NC(=O)c1cnccn1)=C\c1ccco1	12362165	VUYMAEGMSHBKRF-YHQUMQLZSA-N	256.265	1.889	50	40	CDGB	
Cc1cc2c(c(=O)n1C)[C@H](c1ccsc1)C(C#N)=C(N)O2	20086836	MMWNFRYSEBYIHQ-GFCCVEGCSA-N	299.355	1.973	50	40	CDGB	
COc1ccccc1/C=C/C=N/NC(=O)c1cnccn1	1739369	AAJLRXQUJXOGTL-MTEHDHEFSA-N	282.303	1.914	50	40	CDGB	
Cc1ccc(C)c(OCC(=O)NNC(=O)c2ccco2)c1	586803	MBRFJAOWEYZHBR-UHFFFAOYSA-N	288.303	1.736	50	40	CDGB	
CN(C)S(=O)(=O)c1cccc(NC(=O)CCl)c1	3885229	XZQSUXMCKHXSRR-UHFFFAOYSA-N	276.745	1.114	50	40	CDGB	
COC(=O)C1=C(C)NC(S)=C(C#N)[C@@H]1c1cccnc1	19597275	MFFYGTFPNUFJHS-LBPRGKRZSA-N	287.344	1.880	50	40	CDGB	
CCc1cccc2c1NC(=O)/C2=N\NC(=O)C(C)C	223733772	QWTYEGPWAITQFH-UHFFFAOYSA-N	259.309	1.677	50	40	CDGB	
Cc1cc(C)n(CC(=O)N/N=C/c2cccc(O)c2)n1	188859	FFUNKPLUGFFDKH-OVCLIPMQSA-N	272.308	1.356	50	40	CDGB	
O=S1(=O)CC[C@H](SS(=O)(=O)c2ccccc2)C1	5665856	OQHDRKZTIUCKME-VIFPVBQESA-N	292.403	1.296	50	40	CDGB	
CC(C)C(=O)NNS(=O)(=O)c1ccc2ccccc2c1	318729	YNXINNNXQMSABN-UHFFFAOYSA-N	292.360	1.805	50	40	CDGB	
O=C(N/N=C/c1ccc[nH]1)c1ccc2c(c1)OCO2	356223	VNTHURXDXWQCLG-VIZOYTHASA-N	257.249	1.507	50	40	CDGB	
Cc1cc(C)cc(C(=O)NNC(=O)c2ccncc2)c1	8335504	VEGCDWJOYIJTOF-UHFFFAOYSA-N	269.304	1.773	50	40	CDGB	
COc1cccc(C(=O)N/N=C/c2ccccn2)c1	2779321	VSUFQBZNQHUCES-MHWRWJLKSA-N	255.277	1.854	50	40	CDGB	
CN(C)c1ccc([N+](=O)[O-])cc1/C=N/NC(=O)CC#N	59377952	ZAUIFUVRLNSFML-RIYZIHGNSA-N	275.268	1.025	50	40	CDGB	
CC[C@H](CCC(=O)NNC(=O)c1ccccc1)C(=O)O	2338274	VUQVRHMIEHNMKY-SNVBAGLBSA-N	278.308	1.339	50	40	CDGB	
COC(=O)C(CC(=O)C(C)(C)C)=NNC(=O)c1ccco1	408956539	QZIDMCIZQHLTPZ-UHFFFAOYSA-N	294.307	1.544	50	40	CDGB	
O=C1C=C(NNC(=O)c2ccc([N+](=O)[O-])cc2)CCC1	5560111	VWZJYZOGXNBZQN-UHFFFAOYSA-N	275.264	1.466	50	40	CDGB	
CS/C(Nc1ccc2c(c1)OCO2)=C(\C#N)C(N)=O	67172697	RDBOBQOASRWVLM-XYOKQWHBSA-N	277.305	1.411	50	40	CDGB	
O=C(NP(=O)(N1CC1)N1CC1)OCc1ccccc1	8214498	VFIUCBTYGKMLCM-UHFFFAOYSA-N	281.252	1.652	50	40	CDGB	in-man
COc1ccnc(NNC(=O)Cc2noc3ccccc23)n1	40510814	RZSQMLBOOBGLDZ-UHFFFAOYSA-N	299.290	1.312	50	40	CDGB	
O=C1COc2ccc(C(=O)CBr)cc2N1	36903527	KCLZQHKWRYPSIV-UHFFFAOYSA-N	270.082	1.595	50	40	CDGB	
CC1(C)C[C@@]2(C)NC(=C(C#N)C#N)[C@]1(C#N)C(C#N)=C2N	104831942	VAVCSOCUULOBGV-CABCVRRESA-N	278.319	1.326	50	40	CDGB	
O=C(N/N=C/c1cccnc1)[C@@H](O)c1ccccc1	548884	JZZNOWHIYQEEGB-RKPNYOAGSA-N	255.277	1.265	50	40	CDGB	
Cn1cccc1CC(=O)N/N=C/C=C\c1ccco1	12428182	JIZSWFPNBFZAJT-UJWMXGAISA-N	257.293	1.976	50	40	CDGB	
Cc1cccc(N2CCN(C(=O)CCl)CC2)c1	8414692	LWXVGFPRFDLRJT-UHFFFAOYSA-N	252.745	1.882	50	40	CDGB	
N#C/C(=C/c1ccccc1)c1nn(CCO)c(N)c1C#N	4321972	YYMAOMQXVYFXEW-WQLSENKSSA-N	279.303	1.393	50	40	CDGB	
C=CCNC(=S)NNC(=O)COc1ccc(C)c(C)c1	6788735	XPPXKGZBMZFQHO-UHFFFAOYSA-N	293.392	1.364	50	40	CDGB	
C1CN(CCSSCCN2CCOCC2)CCO1	31440490	RBNSDAUMPBNUJD-UHFFFAOYSA-N	292.470	1.032	50	40	CDGB	
Cc1c(/C=C(\C#N)C(=O)Nc2ccc(O)cc2)cnn1C	44903590	FPGATCVMCUTOJJ-YRNVUSSQSA-N	282.303	1.980	50	40	CDGB	
CCCN1C[C@H](c2cc(=O)[nH]c(CCl)n2)CC1=O	96529002	ZDXZQDYHRBECHP-MRVPVSSYSA-N	269.732	1.235	50	40	CDGB	
CCS(=O)(=O)[C@@H](Cl)C(=O)c1cccc([N+](=O)[O-])c1	96517800	OSQVOTMERNGNQJ-SNVBAGLBSA-N	291.712	1.777	50	40	CDGB	
CCS(=O)(=O)[C@@H](Br)[C@@H](O)C(C)(C)C	96519139	WUPMZHVQMCYSGR-RNFRBKRXSA-N	273.192	1.549	50	40	CDGB	
O=C(N/N=C/c1ccco1)c1ccc2c(c1)OCO2	2674863	KKGILAUDCXKOLA-VGOFMYFVSA-N	258.233	1.772	50	40	CDGB	
Cc1c(C(=O)O)sc2nc(CCl)[nH]c(=O)c12	2650105	LEFPWGKCGSSLRT-UHFFFAOYSA-N	258.686	1.730	50	40	CDGB	
Cc1cc(/C=N/NC(=O)C(N)=O)c(C)n1-c1ccccc1	7993024	FJVWBLIKXZBDNH-RQZCQDPDSA-N	284.319	1.030	50	40	CDGB	
COc1ccc([C@H]2CC(=O)NC(S)=C2C#N)cc1	501176	SXXXBIRWBOWAMW-SNVBAGLBSA-N	260.318	1.964	50	40	CDGB	
CC(C)(O)C#C[C@@H](Cl)CS(=O)(=O)c1ccccc1	2051700	FZDSBUAXSPQMTD-LLVKDONJSA-N	286.780	1.842	50	40	CDGB	
CC(=O)Nc1ccc(S(=O)(=O)NCCCCl)cc1	4141596	YATNXSHPAWLRPU-UHFFFAOYSA-N	290.772	1.552	50	40	CDGB	
CC(C)Oc1ccc(/C=C(/C#N)C(=O)NC(N)=O)cc1	409230807	FSYMZJZXIMCCHO-XFFZJAGNSA-N	273.292	1.576	50	40	CDGB	
N=C(CSS(=O)(=O)O)NC1CCCCC1	31343459	DSKDIOZEEJPDAJ-UHFFFAOYSA-N	252.361	1.422	50	40	CDGB	
N#CC(C#N)=C(N)[C@@]1(C#N)[C@H](c2ccccc2)[C@H]1C#N	36559244	LATOTOXJKJAKPB-UMVBOHGHSA-N	259.272	1.694	50	40	CDGB	
CCN(CC)C(=S)SS(=O)(=O)N(C)C	5470867	LIJTYLIKIAGAMK-UHFFFAOYSA-N	256.418	1.153	50	40	CDGB	
C=CCc1cccc(/C=N/NC(=O)c2ccn(C)n2)c1O	5730938	XLWOTJFEUVVQNC-MHWRWJLKSA-N	284.319	1.618	50	40	CDGB	
CCOC(=O)C1=C(C#N)[C@@H](C(=O)OCC)c2ncccc21	13283737	SEUXFHQNSPMYAI-GFCCVEGCSA-N	286.287	1.582	50	40	CDGB	
COC(=O)/C(C#N)=C\c1cc2cc(C)ccc2[nH]c1=O	13570974	SZHCKTSDQIIEOV-GHXNOFRVSA-N	268.272	1.917	50	40	CDGB	
O=C(NNC(=S)NC1CC1)c1ccc(F)cc1	15909243	PCWQVNMUJZSGSK-UHFFFAOYSA-N	253.302	1.097	50	40	CDGB	
CC(=O)N/N=C/c1ccc(OC2CSC2)cc1	38822041	ZYTATWBOSQBLFV-AWNIVKPZSA-N	250.323	1.651	50	40	CDGB	
CN(N=O)C(=O)c1ccc(C(=O)N(C)N=O)cc1	4726612	CQSQUYVFNGIECQ-UHFFFAOYSA-N	250.214	1.193	50	40	CDGB	
O=C(N/N=C\c1ccccc1O)[C@H]1COc2ccccc2O1	13597843	GLQLRYSJGABLJV-GESOSKEOSA-N	298.298	1.682	50	40	CDGB	
COc1ccnc(NNC(=O)c2ccc(C#N)cc2)n1	40510802	VNVPJFUHDDJLEC-UHFFFAOYSA-N	269.264	1.114	50	40	CDGB	
COc1cc(/C=C\C(=O)OC(C)=O)cc(OC)c1OC	104177985	FHSQFDJBZYZYMR-WAYWQWQTSA-N	280.276	1.815	50	40	CDGB	
CCOC(=O)/C(C#N)=C/NNc1nc2ccccc2[nH]1	2234827	ZDYDWTRDMITCDH-CMDGGOBGSA-N	271.280	1.450	50	40	CDGB	
CCCNC(=O)NNC(=O)[C@H](CC)c1ccccc1	16990498	VFKJBWQINRUKPH-GFCCVEGCSA-N	263.341	1.921	50	40	CDGB	
O=C(Cc1ccc(F)cc1)NNC(=O)C1CCC1	8415331	FTHLUALZXIHCDW-UHFFFAOYSA-N	250.273	1.316	50	40	CDGB	
Cc1cc(C=O)c(C)n1Cc1ccc(C(=O)NN)cc1	226032724	BTESSSUDESPBNM-UHFFFAOYSA-N	271.320	1.569	50	40	CDGB	
C=CCNc1nnc2n1C[C@H](CBr)S2	45951897	KPTOOUIWIVMABG-LURJTMIESA-N	275.175	1.745	50	40	CDGB	
CC1(C)[C@@]2(C=O)CC[C@@]1(C(=O)O)[C@H]2Br	252486105	FRNJPALZSHXLCO-QUNWWBBNSA-N	261.115	1.840	50	40	CDGB	
CCC(=O)NNC(=O)[C@@H](C)Oc1ccc(F)cc1	12951137	VRJFBDFTTXRWCJ-MRVPVSSYSA-N	254.261	1.150	50	40	CDGB	
COc1cccc(/C=N\NC(=O)c2ccco2)c1O	13898299	FJRCZQHAWRXKFV-ZSOIEALJSA-N	260.249	1.758	50	40	CDGB	
COC(=O)[C@H](Br)CC(=O)OC(C)(C)C	21999532	RMYNMVDLUFHECX-ZCFIWIBFSA-N	267.119	1.655	50	40	CDGB	
Nc1ccccc1C(=O)NNC(=S)Nc1ccccc1	2550062	LHUYVRMEZZYCCT-UHFFFAOYSA-N	286.360	1.900	50	40	CDGB	
C/C(N)=C(/C#N)C(=O)COC(=O)Cc1ccccc1F	4827121	BCZXLUBENNKIJU-PKNBQFBNSA-N	276.267	1.237	50	40	CDGB	
CCc1sc(C(=O)NNC(=O)COC)cc1C	22441447	NQDZTZAHUAJQEZ-UHFFFAOYSA-N	256.327	1.026	50	40	CDGB	
C[C@H](O)C(=O)N/N=C/c1c(O)ccc2ccccc12	59444531	LVFUQURNXHZFJA-HVIDBACLSA-N	258.277	1.376	50	40	CDGB	
CC1(CC(=O)N/N=C/c2cccc(Cl)c2)OCCO1	59502746	QPJXRAZSFRWLBH-OQLLNIDSSA-N	282.727	1.943	50	40	CDGB	
O=C1OC(=O)c2ccc([N+](=O)[O-])c3c(C(=O)O)ccc1c23	22241172	HXLAHHVTTIFGPB-UHFFFAOYSA-N	287.183	1.757	50	40	CDGB	
CC(C)=NNC(=O)c1ccc(CN2CCOCC2)cc1	408773275	URJDBZFJBRRGPU-UHFFFAOYSA-N	275.352	1.644	50	40	CDGB	
O=C(O)c1ccc(O)c(C(=O)CBr)c1	34091657	KTSPNWHXNBQMIA-UHFFFAOYSA-N	259.055	1.668	50	40	CDGB	
N#CC(C#N)=C(N)[C@@]1(C#N)O[C@@H]1c1cccc([N+](=O)[O-])c1	35324029	BTSSXYMOYDDSNZ-CHWSQXEVSA-N	281.231	1.188	50	40	CDGB	
COc1cccc(-c2ncc(C(=O)NN)c(C)n2)c1	223455203	LNHHFIKFJCNMBW-UHFFFAOYSA-N	258.281	1.064	50	40	CDGB	
C[C@H](O)CCC(=O)NNC1=CC(=O)CC(C)(C)C1	13544240	MCQCYUGGVLLXFH-VIFPVBQESA-N	254.330	1.041	50	40	CDGB	
O=C(CCCl)NCc1n[nH]c(=O)c2ccccc12	5313235	TVHWNESCIDHJDT-UHFFFAOYSA-N	265.700	1.168	50	40	CDGB	
O=C(O)[C@H](Br)CN1C(=O)c2ccccc2C1=O	335049	KDBHFOHTCIFMNU-MRVPVSSYSA-N	298.092	1.131	50	40	CDGB	
O=C(Cl)[C@H]1CCCN1S(=O)(=O)c1cccs1	11895008	RXDAUMNIYBMILU-SSDOTTSWSA-N	279.770	1.667	50	40	CDGB	
O=C(Cc1ccccc1)NNC(=O)c1ccncc1	325548	FCRSOBDFPFGDHL-UHFFFAOYSA-N	255.277	1.085	50	40	CDGB	
Cc1occc1C(=O)NNC(=O)NCCc1cccs1	32795464	QNSSCSZRLYNEEL-UHFFFAOYSA-N	293.348	1.836	50	40	CDGB	
Cc1ccc(C)n1-c1c(C(=O)NN)cnn1-c1ccccc1	1384313	FIIDDKAAQBHNEV-UHFFFAOYSA-N	295.346	1.883	50	40	CDGB	
O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1c[nH]cn1	5886417	COXHEKBPMSMKMJ-LHHJGKSTSA-N	259.225	1.082	50	40	CDGB	
CC(=O)NNC(=O)[C@@H](C)Sc1ccccc1C	96003434	HZOMNPFCJQLZJF-SECBINFHSA-N	252.339	1.643	50	40	CDGB	
NNC(=O)c1csc(N/N=C/c2ccc(F)cc2)n1	33428880	FYCIJQHIVAHLGK-LHHJGKSTSA-N	279.300	1.332	50	40	CDGB	
CCOc1cc(/C=N/NC(N)=O)c(Cl)cc1O	36610979	YAPHCESAJABAGM-WLRTZDKTSA-N	257.677	1.447	50	40	CDGB	
CCS(=O)(=O)[C@H](Br)[C@H](O)c1ccccc1	96519068	FVJFRUSYZLLLKD-ZJUUUORDSA-N	293.182	1.876	50	40	CDGB	
COC1=CC(=O)c2c(c(CCl)c(C)n2C)C1=O	90515399	SDFVPFADRMGVPO-UHFFFAOYSA-N	253.685	1.982	50	40	CDGB	
CNC(=O)NNC(=O)c1cc(C(C)C)n(C(C)(C)C)n1	48950779	COYUMFQNXFTSSJ-UHFFFAOYSA-N	281.360	1.335	50	40	CDGB	
Cc1nn(-c2ccccc2)c(Cl)c1/C=N\NC(N)=O	15985791	QHHDZAURNWFGDT-CHHVJCJISA-N	277.715	1.836	50	40	CDGB	
Cc1ccsc1/C=N/NC(=O)CC1(C)OCCO1	6218730	VMKTYZCTDQLPMW-MDWZMJQESA-N	268.338	1.660	50	40	CDGB	
NC(=O)N/N=C1/[C@H]2C[C@H]3C[C@@H](C2)[C@@H](Br)[C@H]1C3	245240283	PPPMVQHIYNKBTH-QJYYSQHZSA-N	286.173	1.840	50	40	CDGB	
O=C(O)[C@H](Br)Cc1ccc2c(c1)OCO2	1613241	BRKWOWUERBURAB-SSDOTTSWSA-N	273.082	1.806	50	40	CDGB	
O=C(CN1CCOCC1)N/N=C/c1c(F)cccc1Cl	58915864	ZWFNHCBUTQOQCO-LZYBPNLTSA-N	299.733	1.261	50	40	CDGB	
COc1c(C)cc(Br)c(C)c1C(=O)NN	57339760	NEAHXPFEFSRTBR-UHFFFAOYSA-N	273.130	1.678	50	40	CDGB	
CC(C)(C)c1ccc(/C=C/C(=O)NNC(N)=S)cc1	62714667	NCEXKWLQYYYLEP-RMKNXTFCSA-N	277.393	1.862	50	40	CDGB	
Cc1nc2sccn2c1C(=O)NN=C1CCN(C)CC1	55190288	NCEPTLCYVRUYSY-UHFFFAOYSA-N	291.380	1.516	50	40	CDGB	
NC(=O)N/N=C\c1cc([N+](=O)[O-])ccc1N1CCCCC1	33714441	FYWWFUHBDTWAGM-DHDCSXOGSA-N	291.311	1.587	50	40	CDGB	
NNC(=O)C[S@@](=O)Cc1ccc(Cl)cc1Cl	5762737	QMAJHMHXDKYNTO-MRXNPFEDSA-N	281.164	1.232	50	40	CDGB	
CC/C(C)=N\NC(=O)COc1ccc([N+](=O)[O-])cc1	4543514	HRLKRMGQSJPPOP-LCYFTJDESA-N	265.269	1.876	50	40	CDGB	
Cc1ccc([C@H]2Nc3ncnn3C(N)=C2C#N)cc1	18199247	OTTGJQBTPJZBRG-LLVKDONJSA-N	252.281	1.404	50	40	CDGB	
CCN(CC)C(=O)C(=O)N/N=C/c1ccc(N(C)C)cc1	59515666	DAGQEIXDMSFRAH-LFIBNONCSA-N	290.367	1.071	50	40	CDGB	
CC(=O)N[C@@](C#N)(C(Cl)Cl)[C@@H]1CCCC1=O	101411783	KOCYJZVHEKDYNU-GMSGAONNSA-N	263.124	1.558	50	40	CDGB	
COc1ncccc1C(=O)NNC(=O)c1ccc(C)cc1C	48234944	SDCKHQWDPAWNBO-UHFFFAOYSA-N	299.330	1.782	50	40	CDGB	
N#C/C(=C\c1ccccc1OC[C@H]1CCCO1)C(N)=O	95406215	QTGOKDJZWBCLBY-YQCJOKCJSA-N	272.304	1.637	50	40	CDGB	
CC(C)(C)[Si](C)(C)OC[C@H]1OC=CC(=O)[C@H]1O	195805018	BBVKFBLMSSGFOY-GHMZBOCLSA-N	258.390	1.851	50	40	CDGB	
CCOC(=O)[C@H]1[C@@H](C)OC(=O)[C@@H](Br)[C@@H]1C	5409982	UIRHINGTVSYSOQ-XUTVFYLZSA-N	279.130	1.511	50	40	CDGB	
Cc1cc(C(=O)N/N=C2\CC(=O)CC(C)(C)C2)[nH]n1	100011914	VTUWAQJCENPLAI-OQLLNIDSSA-N	262.313	1.583	50	40	CDGB	
O=S(=O)(c1ccccc1)N1CC[C@H](Br)C1	2686682	NRCOIXKBRSHCBV-VIFPVBQESA-N	290.182	1.845	50	40	CDGB	
CCSS[C@]1(C)C(=O)N2CCC[C@H]2C(=O)N1C	1563009	AMAKPKHKNAQRQL-GZMMTYOYSA-N	274.411	1.567	50	40	CDGB	
C/C(N)=C(\C#N)C(=O)COc1ncnc2ccccc12	105802362	VROMYAWMVATHNN-LUAWRHEFSA-N	268.276	1.334	50	40	CDGB	
COC(=O)NNC(=O)Nc1cccc(N2CCOC2=O)c1	58106401	RYAICJVKYMUCCD-UHFFFAOYSA-N	294.267	1.036	50	40	CDGB	
Cc1cc(C(=O)NNC(=S)NC2CC2)cs1	16989518	POEBBVAZFAEQKG-UHFFFAOYSA-N	255.368	1.328	50	40	CDGB	
Cc1cc(C)n(CC(=O)N/N=C/C=C/c2ccco2)n1	63370327	CRTGYQWOQINPFL-ZXPNPXPCSA-N	272.308	1.908	50	40	CDGB	
Cn1cccc1CC(=O)NNC(=O)c1ccc2c(c1)CCC2	8745760	HPXQMIOAFCMWNT-UHFFFAOYSA-N	297.358	1.518	50	40	CDGB	
O=C(CNC1CCCCC1)N/N=C/c1ccc([N+](=O)[O-])o1	409384751	FFALGMVWUDQUHZ-OVCLIPMQSA-N	294.311	1.560	50	40	CDGB	
Cc1cc(C)n(CC(=O)N/N=C2\CCc3c(O)cccc32)n1	98054224	BZTHKJMOARGILQ-SAPNQHFASA-N	298.346	1.672	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)Cn2nnc3ccccc32)o1	381563	MXBMCMBIDVBYJI-OVCLIPMQSA-N	283.291	1.483	50	40	CDGB	
O=C(Cc1ccccc1)NNS(=O)(=O)c1ccccc1	487117	HDZBELGCKXCIKI-UHFFFAOYSA-N	290.344	1.239	50	40	CDGB	
N#C/C(=C/c1ccc(OC(=O)c2ccccn2)cc1)C(N)=O	3176020	VPLDARKGWVVURE-XFXZXTDPSA-N	293.282	1.693	50	40	CDGB	
Cc1ccc(S(=O)(=O)NNC(=O)c2cccnc2)cc1	138385	QBSUOPKQEBOXDF-UHFFFAOYSA-N	291.332	1.013	50	40	CDGB	
CCN(CC)c1ccc(/C=N/NC(=O)C[N+](C)(C)C)cc1	1847277	CCHFEWVUEHPWSA-SFQUDFHCSA-O	291.419	1.689	50	40	CDGB	
Cn1cccc1/C=N\NC(=O)Cc1ccccc1[N+](=O)[O-]	107670011	GFZUVQLFQFVYJO-GDNBJRDFSA-N	286.291	1.626	50	40	CDGB	
N#C/C(=C\c1ccoc1)C(=O)NCc1ccccn1	6644619	XHIAGJCJLYIAIR-KPKJPENVSA-N	253.261	1.898	50	40	CDGB	
N#CC(C#N)=Cc1ccc(N2CCOCC2)c([N+](=O)[O-])c1	4748908	KKOSXXWITJWMPB-UHFFFAOYSA-N	284.275	1.862	50	40	CDGB	
Cc1ccc(OCc2ccccc2)c(B(O)O)c1F	169995447	NIAFLFHRTMXSRX-UHFFFAOYSA-N	260.073	1.393	50	40	CDGB	in-vitro
Cc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)o1	4086373	UMCGQYBLFFKZAB-RQZCQDPDSA-N	285.303	1.468	50	40	CDGB	
C[C@@H](Cl)C(=O)N[C@@H]1CCCN(c2ncccn2)C1	37013206	UFRUZAPXNDWNAE-NXEZZACHSA-N	268.748	1.189	50	40	CDGB	
COc1cc(N/C=C(\C#N)C(N)=S)cc(OC)c1	12062391	XFVPNCCDIBQBAP-BQYQJAHWSA-N	263.322	1.809	50	40	CDGB	
O=C(CCl)Nc1ccccc1C(=O)NC1CC1	3888000	ZRRVGQRDHXTKRU-UHFFFAOYSA-N	252.701	1.756	50	40	CDGB	
O=C(NNc1ncnc2[nH]ncc12)c1cccs1	44928592	SKAXCOLAFPJLPT-UHFFFAOYSA-N	260.282	1.171	50	40	CDGB	
CCS(=O)(=O)[C@H](Br)[C@H](O)C(C)(C)C	96519136	WUPMZHVQMCYSGR-BQBZGAKWSA-N	273.192	1.549	50	40	CDGB	
OC(O)(O)C(CCl)(CCCl)CCCl	100102332	OLWAHYCLQLHTDJ-UHFFFAOYSA-N	251.537	1.100	50	40	CDGB	
Cn1ncc2c(NNC(=O)CCc3ccccc3)ncnc21	20727896	WDKJAYXMMXHDCB-UHFFFAOYSA-N	296.334	1.439	50	40	CDGB	
COc1ccccc1C(=O)N/N=C/c1cccnc1	237290	JJWLTPBLXSREPV-MHWRWJLKSA-N	255.277	1.854	50	40	CDGB	
CC1(C)C[C@H](CNC(=O)CBr)C(C)(C)N1O	2539307	NKCSTDOUHBJGTB-MRVPVSSYSA-N	293.205	1.766	50	40	CDGB	
C=CCOc1ccc(/C=C(\C#N)C(N)=O)cc1OC	21269793	BZHBFOLVPRLNJJ-YRNVUSSQSA-N	258.277	1.652	50	40	CDGB	
Cc1[nH]nc2c1C1(CCN(C(C)C)CC1)C(C#N)=C(N)O2	5640651	VNKOCYQSIQMBST-UHFFFAOYSA-N	287.367	1.546	50	40	CDGB	
C/C(=N/NC(=O)Cn1cnc2ccccc21)c1ccncc1	33806984	SYOWZKYFVSSGSX-UNOMPAQXSA-N	293.330	1.972	50	40	CDGB	
NNC(=O)COc1c(Cl)ccc2cccnc12	225389687	YYCINMQCYUUFPP-UHFFFAOYSA-N	251.673	1.257	50	40	CDGB	
COc1ccc(N2CCN(C(=O)[C@@H](C)Cl)CC2)cc1	13609339	YBRWRULVXYBZCY-LLVKDONJSA-N	282.771	1.971	50	40	CDGB	
O=C(NNC(=O)c1ccccc1F)c1ccncc1	569095	DACZZPNWKWQRMY-UHFFFAOYSA-N	259.240	1.296	50	40	CDGB	
CC(=O)OC(=O)c1c(F)c(F)c(F)c(F)c1[N+](=O)[O-]	100186297	QLAFEFSHKKOUGR-UHFFFAOYSA-N	281.117	1.855	50	40	CDGB	
COc1ccc(/C=N/NC(=O)Cn2ccnc2C)cc1	2707574	LOLYQWFESKKTSC-CXUHLZMHSA-N	272.308	1.350	50	40	CDGB	
O=C(Oc1ccc([N+](=O)[O-])cc1)c1cnsn1	103691842	UXCMGYLFUINLPJ-UHFFFAOYSA-N	251.223	1.666	50	40	CDGB	
CC(=O)c1ccc(OCC(=O)/C(C#N)=C(/C)N)cc1	105802043	KTGRKHMIDLRSND-LCYFTJDESA-N	258.277	1.593	50	40	CDGB	
CCCCSCC(=O)NNC(=O)c1cccc(O)c1	24660608	MQAADSJPODSZGP-UHFFFAOYSA-N	282.365	1.687	50	40	CDGB	
O=C(NNC(=S)N[C@@H]1C[C@H]2CC[C@H]1C2)NC1CC1	108344975	SKKWVSCCNYMMIE-OYNCUSHFSA-N	268.386	1.016	50	40	CDGB	
O=C(/C=C/c1ccco1)NNC(=O)c1ccc(F)cc1	5558080	PLLWNJKZKFTUMG-BQYQJAHWSA-N	274.251	1.893	50	40	CDGB	
CCOC(=O)/C(C#N)=C/Nc1nc(C(C)=O)cs1	6847827	WTHZVXCBRYDKBL-VMPITWQZSA-N	265.294	1.728	50	40	CDGB	
COc1ccc(/C=C/C(=O)NNC(=O)c2ccncc2)cc1	15273366	ZWVLNKZKQMESDM-QPJJXVBHSA-N	297.314	1.565	50	40	CDGB	
CCOc1ccc(/C=N/NC(N)=O)cc1OCC	5980492	YXBFTVBOOXEHRB-RIYZIHGNSA-N	251.286	1.486	50	40	CDGB	
Cc1ccc(OCC(=O)NNC(=O)c2cccs2)cc1	569865	NWFNYGYTECIHFU-UHFFFAOYSA-N	290.344	1.897	50	40	CDGB	
CCc1ccccc1NC(=O)CCNC(=O)CCl	15423180	WOHHAAOYWZPIJH-UHFFFAOYSA-N	268.744	1.933	50	40	CDGB	
Cc1cccc2c1N(CCCl)C(=O)/C2=N/NC(N)=S	100688579	UIQOLULTAYORHB-OQLLNIDSSA-N	296.783	1.118	50	40	CDGB	
O=C(NNC(=O)C(F)(F)F)c1ccc(Cl)cc1	493437	IBJQVXVLSCWJKT-UHFFFAOYSA-N	266.606	1.663	50	40	CDGB	
COc1ccc(O)c(/C=N/NC(=O)c2ccccc2N)c1	6951992	HTLJVHWCHNABIX-RQZCQDPDSA-N	285.303	1.747	50	40	CDGB	
O=C(NNC(=O)c1cc(Cl)ccc1O)c1cccnc1	7038959	DOMXUDIINQHNMK-UHFFFAOYSA-N	291.694	1.515	50	40	CDGB	
NC(=O)N/N=C/c1sc(=O)n(-c2ccccc2)c1Cl	548183	KVMSECAZYFWBCO-MKMNVTDBSA-N	296.739	1.555	50	40	CDGB	
Cc1cc(/C=C(\C#N)C(=O)NC[C@@H]2CCCO2)c(C)[nH]1	59087163	ZGTDFXQUYSKRES-GUNGLEHYSA-N	273.336	1.834	50	40	CDGB	
C/C(N)=C(\C#N)C(=O)COC(=O)/C=C/c1ccc(C)o1	104816799	GALJFSNJWNQKLO-NARAHQAKSA-N	274.276	1.470	50	40	CDGB	
CC1=NN(C(=O)c2ccccc2)[C@](C)(NNC(=O)CC#N)C1	59366425	PQYRTMUYAFRUCN-HNNXBMFYSA-N	299.334	1.159	50	40	CDGB	
COc1ccc(/C=C(/C#N)C(=O)N(C)C)c(OC)c1	408845659	HBGJDQASUPRKJA-XFFZJAGNSA-N	260.293	1.699	50	40	CDGB	
O=C(NNC(=O)C1CC1)c1ccc(Cl)cc1[N+](=O)[O-]	15794248	MFYSENSGEDENMI-UHFFFAOYSA-N	283.671	1.419	50	40	CDGB	
Cc1ccc(S(=O)(=O)NNC(=O)c2ccccn2)s1	9315656	OJYMSACYTOFUBV-UHFFFAOYSA-N	297.361	1.075	50	40	CDGB	
Cc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)NN)o1	73640259	DXCXRLGUCJNMBB-UHFFFAOYSA-N	261.237	1.767	50	40	CDGB	
CC(=O)N1CCC(CI)CC1	79436846	UXQQUTVQOXTSBQ-UHFFFAOYSA-N	267.110	1.680	50	40	CDGB	
CCOC(=O)[C@](CC)(OC(C)=O)C(=O)CBr	1720176	MKMIRMLVPLXALK-SNVBAGLBSA-N	295.129	1.225	50	40	CDGB	
CC(=O)CCN(NC(=O)Cc1ccccc1)C(C)C	3158032	QXEHTVDXKFXYRO-UHFFFAOYSA-N	262.353	1.950	50	40	CDGB	
NNC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1	22124555	RFKGZMLUJVSAAU-UHFFFAOYSA-N	264.285	1.189	50	40	CDGB	
C[C@@H]1SC2=C(C#N)[C@@H](c3ccco3)C(C#N)=C(N)N2C1=O	2201867	WNUBFZRHICZGKP-CPCISQLKSA-N	298.327	1.770	50	40	CDGB	
COC(=O)N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O	3526490	WORKWIOEATZYBC-NYYWCZLTSA-N	273.632	1.644	50	40	CDGB	
CC[C@H](C)[C@@H](N)C(=O)N/N=C/c1ccc2nccnc2c1	13513673	MPYJJMUZXOPRGH-HOLUGQTGSA-N	285.351	1.453	50	40	CDGB	
O=C(Cc1cccc([N+](=O)[O-])c1)N/N=C/c1cccnc1	89780803	UNCKCWOYAKHEGT-MHWRWJLKSA-N	284.275	1.683	50	40	CDGB	
NNC(=O)Cn1ccc(=O)c2ccc(C(F)(F)F)cc21	40164060	GVKJYGNMQYQVTR-UHFFFAOYSA-N	285.225	1.010	50	40	CDGB	
O=C(CCl)NCCC(=O)Nc1ccccc1F	15423104	WIQOMXLXWLVICA-UHFFFAOYSA-N	258.680	1.509	50	40	CDGB	
O=C(NNC(=O)[C@@H]1CC12CCC2)C1[C@H]2CCCC[C@H]12	100506222	SKOYWDBYIOYWOC-DCAQKATOSA-N	262.353	1.760	50	40	CDGB	
COc1ccnc(NNC(=O)C=C2CCCCC2)n1	55992646	SWNNVLZGAZHORI-UHFFFAOYSA-N	262.313	1.819	50	40	CDGB	
CCCOC[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NN	2232706	FNGRCNODTJAFTD-KGLIPLIRSA-N	280.368	1.013	50	40	CDGB	
C[C@@H](Cl)C(=O)Nc1ccc(-n2cncn2)cc1	4290637	WTNOOBUXBMATSF-MRVPVSSYSA-N	250.689	1.833	50	40	CDGB	
CCN1CCC2(CC1)C(C#N)=C(S)NC(=O)[C@H]2C#N	4364701	JGBOVCUNVQIPQM-SECBINFHSA-N	276.365	1.023	50	40	CDGB	
CCNC(=S)NNC(=O)[C@@H](C)Oc1cccc(C)c1C	6401310	VYPIUTQRRMGLFY-LLVKDONJSA-N	295.408	1.586	50	40	CDGB	
BrCCn1nnc(-c2ccccc2)n1	19817866	XOCAAYIAVZTWLP-UHFFFAOYSA-N	253.103	1.735	50	40	CDGB	in-vitro
O=C(COc1ccccc1)N/N=C\c1ccc2c(c1)OCO2	33292691	SOHFVLBRWVCXMR-MFOYZWKCSA-N	298.298	1.944	50	40	CDGB	
CC(C)(C)OC(=O)NCC1CCN(C(=O)CCl)CC1	70637919	SUVQUXXXBLWSSK-UHFFFAOYSA-N	290.791	1.989	50	40	CDGB	
CS(=O)(=O)[C@H](Cl)[C@H](O)c1cccc([N+](=O)[O-])c1	96518856	UQCYWZZQBSQPBK-BDAKNGLRSA-N	279.701	1.238	50	40	CDGB	
Nc1ccccc1C(=O)N/N=C\c1ccc(O)cc1	96836424	UPXCJBTUUIPJAQ-SXGWCWSVSA-N	255.277	1.738	50	40	CDGB	
Cc1nn(C)c(F)c1/C=N/NC(=O)c1ccccc1O	252505165	VQITXQCURDQPOK-VIZOYTHASA-N	276.271	1.337	50	40	CDGB	
COc1ccnc(NNC(=O)Cc2ccccc2C)n1	40510812	PCZDPZUZVRZNAY-UHFFFAOYSA-N	272.308	1.479	50	40	CDGB	
C[C@H](Br)C(=O)C(=O)[C@H](C)Br	4529541	QISBUOBKMZFWRW-IMJSIDKUSA-N	271.936	1.691	50	40	CDGB	
CCc1c(C(=O)NNC(=O)CCC(=O)O)csc1C	2792846	UHNCJQXCSPAAIX-UHFFFAOYSA-N	284.337	1.245	50	40	CDGB	
Cc1occc1C(=O)NNC(=O)[C@H]1CC1(Cl)Cl	25465305	HIXIYHLISCGYBP-SSDOTTSWSA-N	277.107	1.543	50	40	CDGB	
COC[C@H](C)n1c(C)cc(/C=C(\C#N)C(N)=O)c1C	43662941	HJADXERIOKGCLT-FYTLYHSASA-N	261.325	1.705	50	40	CDGB	
COC(=O)N/N=C(\C)CC(=O)Nc1cccc([N+](=O)[O-])c1	102954900	KWLJAKXLJTUOSL-RIYZIHGNSA-N	294.267	1.655	50	40	CDGB	
CCOC(=O)COc1ccc(/C=C(/C#N)C(N)=S)cc1	408542975	MBBWTXYRZBSCLT-XFFZJAGNSA-N	290.344	1.822	50	40	CDGB	
Cc1ccc(C)c(OCC(=O)NNC(=O)C(F)(F)F)c1	6029080	ZMKYMIRWSMAUSG-UHFFFAOYSA-N	290.241	1.392	50	40	CDGB	
CCOc1cc2c(cc1/C=C(\C#N)C(N)=O)O[C@H](C)C2	6209246	COMWIXWAFSUDSM-JOZRWXFHSA-N	272.304	1.801	50	40	CDGB	
CCOc1ccc(N/C=C(\C#N)c2nnn[nH]2)cc1	35622954	UPDZVRGNNPDFOW-CMDGGOBGSA-N	256.269	1.575	50	40	CDGB	
O=C(N/N=C/c1cccnc1)C(=O)Nc1ccccc1	48572650	WNHWHGSAKLNMLI-MHWRWJLKSA-N	268.276	1.170	50	40	CDGB	
O=C1N[C@H](c2ccccc2Br)C(=O)O1	1772714719	MDKBOVCBAXKSRC-SSDOTTSWSA-N	256.055	1.757	50	40	CDGB	
O=C(Cc1n[nH]c(=O)c2ccccc12)OCCCl	5387710	IDAIALGPIRZZOI-UHFFFAOYSA-N	266.684	1.248	50	40	CDGB	
C[C@@H](Cl)C(=O)NCCC(=O)Nc1ccccc1F	15423107	KQFQXEZXXJWTMQ-MRVPVSSYSA-N	272.707	1.898	50	40	CDGB	
CCOC(=O)N/N=C(\C)c1ccc(N2CCOCC2)cc1	6318984	JJKATCMFMPNJII-FOWTUZBSSA-N	291.351	1.993	50	40	CDGB	
CC1=NNC(=O)[C@H]1CCC(=O)N/N=C\c1sccc1C	100109882	CVHQBTNDIHMTPG-IXIHQHOXSA-N	292.364	1.409	50	40	CDGB	
O=C(NNC(=S)Nc1ccc(F)cc1)c1cccnc1	2764230	UDFUGKIUKFUPGV-UHFFFAOYSA-N	290.323	1.852	50	40	CDGB	
O=C(NN=C1CCCC1)C(=O)N1CCCCCC1	58885698	SKJYTMDRJBMZHR-UHFFFAOYSA-N	251.330	1.435	50	40	CDGB	
O=C1OC(=O)c2cc(S(=O)(=O)O)cc3cccc1c23	103645942	IKIIITNMWDUFQS-UHFFFAOYSA-N	278.241	1.397	50	40	CDGB	
Cn1/c(=N\NC(=O)C2CCOCC2)sc2ccccc21	105580254	XDNDZZQEGVQNJO-JQIJEIRASA-N	291.376	1.598	50	40	CDGB	
CCOc1cc(/C=C(/C#N)C(=O)N(C)C)ccc1O	59333590	WHMWLTHFUPTDIQ-XFFZJAGNSA-N	260.293	1.786	50	40	CDGB	
COCCOC(=O)/C(C#N)=C/Nc1ccc(Cl)cn1	101645861	NWBMUADGMSEZBS-VQHVLOKHSA-N	281.699	1.744	50	40	CDGB	
C/C(=N\NC(=O)Cn1nnc2ccccc21)c1ccncc1	17201339	VXPNDOZBIBPFJD-GZTJUZNOSA-N	294.318	1.367	50	40	CDGB	
N#C/C(=C\c1ccccc1O)C(=O)NC[C@H]1CCCO1	408734990	MHLZHJAAHOHHNV-YQCJOKCJSA-N	272.304	1.594	50	40	CDGB	
CC(=O)N/N=C\C(C)(C)C(C)(C)/C=N\NC(C)=O	5217830	NAWMPAXNYFWNTN-PVRNWPCDSA-N	254.334	1.283	50	40	CDGB	
CCOc1ccc(NC(=O)NNC(=O)OC)cc1	5465702	ROMQYULCVSWMLZ-UHFFFAOYSA-N	253.258	1.478	50	40	CDGB	
Cc1ccc(C)c(NC(=O)C(=O)N/N=C/c2cccnc2)c1	5542445	GLAPTJPMKMSNPV-VCHYOVAHSA-N	296.330	1.787	50	40	CDGB	
N#CC1=C(N)N[C@@H]2O[C@H](c3ccccc3)C[C@@]12C#N	5684707	YIOHDUZZWNZGOT-IACUBPJLSA-N	252.277	1.281	50	40	CDGB	
BrC[C@H]1CN=C(N2CCOCC2)S1	243982	WQXFXQDJPDZXDO-ZETCQYMHSA-N	265.176	1.185	50	40	CDGB	
O=C(N/N=C/c1ccoc1)c1ccc2c(c1)OCO2	2755387	JJLPJKWCPHQMHG-MKMNVTDBSA-N	258.233	1.772	50	40	CDGB	
O=C(O)CCCC(=O)NNC(=O)Cc1ccc(Cl)cc1	2794882	IFBTVBTWUYDEOB-UHFFFAOYSA-N	298.726	1.285	50	40	CDGB	
O=C(N/N=C/c1ccc([N+](=O)[O-])c(O)c1)c1ccncc1	35989699	GFEXGQQHZGBZKR-OVCLIPMQSA-N	286.247	1.459	50	40	CDGB	
O=C(NNC(=O)C12CC3CC(CC(C3)C1)C2)C1CC1	14290217	QMSBISXDELYUDD-UHFFFAOYSA-N	262.353	1.760	50	40	CDGB	
O=C(N/N=C\c1ccc[nH]1)c1ccc([N+](=O)[O-])cc1	73029585	POSRUYVVJMOFRO-ZSOIEALJSA-N	258.237	1.687	50	40	CDGB	
CCCOc1nn(C)cc1NC(=O)CBr	256054736	XOGZKQCQDKBAQY-UHFFFAOYSA-N	276.134	1.542	50	40	CDGB	
OB(O)c1c(Br)cc(F)c(Cl)c1F	642814511	NYWZXZHRFOLARH-UHFFFAOYSA-N	271.253	1.061	50	40	CDGB	
NC(=O)N/N=C\c1cc([N+](=O)[O-])ccc1N1CCCC1	95952301	VRGHBFBAVONOCY-ZSOIEALJSA-N	277.284	1.197	50	40	CDGB	
CCCCC(=O)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2	1704811	ABTMVZSJAXLUAC-VGOFMYFVSA-N	293.279	1.964	50	40	CDGB	
CCOC(=O)N/N=C/c1ccccc1OCC(=O)O	5294604	LUGVCIWDBGHELL-NTUHNPAUSA-N	266.253	1.230	50	40	CDGB	
COc1cc(/C=N/NC(=O)c2ccco2)cc(OC)c1O	231276	FCYZGMKRLUTVQJ-OVCLIPMQSA-N	290.275	1.766	50	40	CDGB	
CCOc1ccccc1/C=N/NC(=O)C(=O)N[C@@H](C)CC	7812071	VSCZICALFKNOOO-YAFRSCOQSA-N	291.351	1.450	50	40	CDGB	
COC(=O)C1=C(CCl)NC(=O)N[C@H]1c1cccs1	57509217	MTYIIMZMBSOLLK-VIFPVBQESA-N	286.740	1.768	50	40	CDGB	
C/C(=N\NC(=O)[C@@H](O)c1ccccc1)c1ccccc1O	13952852	PDJAFIBGPSPCHY-VUVCFOEZSA-N	284.315	1.966	50	40	CDGB	
CCNC(=O)NNC(=O)COc1cccc(Cl)c1	49165838	SFAQBEDLCISFIO-UHFFFAOYSA-N	271.704	1.069	50	40	CDGB	
CC(C)(C)C(=O)OC(=O)NCCCCCC(=O)O	616581140	ZPQVXVRIDAGRRF-UHFFFAOYSA-N	259.302	1.930	50	40	CDGB	
O=C(N/N=C/c1ccccc1)C(=O)NC1CCCCCC1	15224593	ULMDFGVNACOVME-SFQUDFHCSA-N	287.363	1.976	50	40	CDGB	
Cc1ccc(S(=O)(=O)NC[C@@H](Cl)C#N)cc1	6487502	XAPTWFDHJNWRNF-VIFPVBQESA-N	258.730	1.404	50	40	CDGB	
O=C1O[C@H]2[C@@H]3C[C@H](C[C@]13Cl)[C@H]2I	103682812	DBMISACUZNCQEU-KRLHVOROSA-N	298.507	1.733	50	40	CDGB	
CC(C)=NNC(=O)C(=O)Nc1ccccc1Br	59435835	ZZZGVBIPWGUTCW-UHFFFAOYSA-N	298.140	1.900	50	40	CDGB	
O=C(NNC(=O)C1CCC1)c1cc2c(s1)CCC2	15938791	AFVIXUVVRNRBKF-UHFFFAOYSA-N	264.350	1.798	50	40	CDGB	
[C-]#[N+][C@@H](C(=O)OCC)S(=O)(=O)c1ccc(C)cc1	101265989	PODKTWHPEJPYLH-LLVKDONJSA-N	267.306	1.577	50	40	CDGB	
O=C(NNC(=O)[C@H]1CC=CCC1)c1cccc([N+](=O)[O-])c1	12738228	RSGBOYCEHMVEFP-JTQLQIEISA-N	289.291	1.712	50	40	CDGB	
CCC(=O)NNC(=S)Nc1ccc2c(c1)OCO2	6388770	NJPUCFMWXSDOQG-UHFFFAOYSA-N	267.310	1.143	50	40	CDGB	
O=C(CCl)Nc1cccc(C(=O)N2CCOCC2)c1	4690978	ZYVSOLPGAGDUGN-UHFFFAOYSA-N	282.727	1.336	50	40	CDGB	
COc1cccc(/C=N/NC(C)=O)c1O[C@H](C)C(=O)O	409220636	CNUIZCAZGJEWOL-WPIAHNSYSA-N	280.280	1.017	50	40	CDGB	
Cc1cccc(OCCC(=O)NNC(=O)c2ccccn2)c1	2655791	MNWYSOZMMMBHKN-UHFFFAOYSA-N	299.330	1.620	50	40	CDGB	
COc1ccccc1C(=O)NNC(=O)c1cccc(O)c1	290237	NVWFCYNTTADBIY-UHFFFAOYSA-N	286.287	1.476	50	40	CDGB	
Cc1nonc1C(=O)N/N=C/c1c[nH]c2ccccc12	101511325	KZNHNDVJRQPCRM-VIZOYTHASA-N	269.264	1.623	50	40	CDGB	
CCCCCN1C(=O)/C(=N\NC(N)=O)c2ccccc21	102434268	OBJUYJYFRURLJJ-VBKFSLOCSA-N	274.324	1.596	50	40	CDGB	
NNC(=O)COc1ccccc1Cc1ccccc1	3227017	SYAPDVRQINVHHH-UHFFFAOYSA-N	256.305	1.646	50	40	CDGB	
CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NN	5481899	ZNIFKGCHVVFEJV-PCPABOIYSA-N	293.411	1.334	50	40	CDGB	
CN(C=O)N(C)C(=O)Cc1cccc2ccccc12	18193484	HRSWDBJAZPGJSS-UHFFFAOYSA-N	256.305	1.844	50	40	CDGB	
CC(=O)C1=C[C@H](Br)[C@@H]([N+](=O)[O-])S1	9203949	AJEIXETYFABTDA-NJGYIYPDSA-N	252.089	1.572	50	40	CDGB	
Cc1ccc(F)cc1C(=O)NNC(=O)c1ccccn1	9950492	AFBDQJZYMWRYDP-UHFFFAOYSA-N	273.267	1.604	50	40	CDGB	
CN(C(=O)CCCCCl)[C@@H]1CC[S@@](=N)(=O)C1	725351182	JCPDVPCJGUFMIS-JDNHERCYSA-N	266.794	1.673	50	40	CDGB	
NC(=O)N/N=C/c1cc(Br)ccc1O	3525115	CIJGWMHMBHKRBR-NYYWCZLTSA-N	258.075	1.157	50	40	CDGB	
CC(=O)N/N=C/c1ccc(N(C)C)c(Br)c1	220970	HNTHTUXAGSFVRH-NTUHNPAUSA-N	284.157	1.985	50	40	CDGB	
CCN(CC)C(=O)C(=O)N/N=C/c1cccc(Cl)c1	59515973	BZLCTBDNPADEQD-OQLLNIDSSA-N	281.743	1.659	50	40	CDGB	
CCCN(C(=O)[C@H](C)Cl)[C@@H]1CCS(=O)(=O)C1	12480158	BBDODAQQVBHFNW-DTWKUNHWSA-N	267.778	1.039	50	40	CDGB	in-vitro
C[C@@H](C(=O)NN)c1ncc(C(F)(F)F)cc1Cl	1396646	JBGJEHASOCJYNN-SCSAIBSYSA-N	267.638	1.847	50	40	CDGB	
COCCOc1cccc(CNC(=O)CCl)c1	62146631	ABUCMNYYVPWTBC-UHFFFAOYSA-N	257.717	1.567	50	40	CDGB	in-vitro
O=C(NNC(=S)N[C@H]1C[C@@H]2CC[C@@H]1C2)C1CC1	102972116	XQUROYHWSMXHQH-QNSHHTMESA-N	253.371	1.080	50	40	CDGB	
C/C(=N/NC(=O)c1sc(N)nc1C)c1ccc(O)cc1	16729624	KLSJKPLUEXXVCE-APSNUPSMSA-N	290.348	1.893	50	40	CDGB	
O=C(N/N=C\c1ccccc1O)N/N=C\c1ccccc1O	73062006	MRETZGWZOKFPDX-CQRYCMKKSA-N	298.302	1.765	50	40	CDGB	
NNC(=O)c1cccn1-c1nc2ccccc2s1	223745113	UBDFKZWXVOWFJQ-UHFFFAOYSA-N	258.306	1.691	50	40	CDGB	
NNC(=O)[C@@H]1Cc2ccccc2CN1Cc1ccccc1	47843795	MTDRXNJHYAJIQZ-INIZCTEOSA-N	281.359	1.603	50	40	CDGB	in-vitro
CCOC(=O)/C(C#N)=C1\NCCc2ccccc2N1	6242090	BKMHWBVNCAMFHW-ACCUITESSA-N	257.293	1.542	50	40	CDGB	
COc1ccccc1/C=N/NC(=O)C(=O)N1CCCCC1	59515486	WUJBOSADDXBBEA-LFIBNONCSA-N	289.335	1.158	50	40	CDGB	
Cc1c(C(=O)NNC(=O)C2CC2)oc2c1C(=O)CCC2	42213336	INCVFNRXDPTTMJ-UHFFFAOYSA-N	276.292	1.278	50	40	CDGB	
N#CC1=C(N)n2ncnc2N[C@@H]1c1ccc(F)cc1	3907206	KMAYAXIODGEDND-SNVBAGLBSA-N	256.244	1.235	50	40	CDGB	
COc1ccc(C)cc1NC(=S)NNC(C)=O	6400491	FUSSEYZIQPAEBR-UHFFFAOYSA-N	253.327	1.341	50	40	CDGB	
CN(C)c1ccc(/C=C(/C#N)S(C)(=O)=O)cc1	96765697	PHMRWRYBVYJGAJ-WQLSENKSSA-N	250.323	1.662	50	40	CDGB	
NNC(=O)Cc1csc(N/N=C\c2ccccc2)n1	32679271	GEASDCVQGADEGP-AUWJEWJLSA-N	275.337	1.122	50	40	CDGB	
CCOc1ccccc1Nc1nc(CC(=O)NN)cs1	223451233	ZJRZXHLCJVAAHW-UHFFFAOYSA-N	292.364	1.818	50	40	CDGB	
CC(C)C(=O)NNS(=O)(=O)c1ccc(C(C)C)cc1	10109456	AUGSIHYMWIYOMS-UHFFFAOYSA-N	284.381	1.776	50	40	CDGB	
CN(C)/C=N/NC(=O)c1ccc([N+](=O)[O-])cc1Cl	1888930561	QCVUQQKVTQLIOK-WUXMJOGZSA-N	270.676	1.483	50	40	CDGB	
COc1ccc(/C=N/[C@@H]2CS(=O)(=O)C[C@@H]2Cl)cc1	5675690	ISHYQPRVBKQULV-JPIHVYFJSA-N	287.768	1.519	50	40	CDGB	
COc1ccccc1/C=N/NC(=O)C[n+]1ccccc1	2705195	IUVMXKDRRXBORP-LFIBNONCSA-O	270.312	1.133	50	40	CDGB	
NC1=N/C(=N\NC(=O)c2ccccc2N)c2ccccc21	100745813	KPLZLPCFVYZRCB-UHFFFAOYSA-N	279.303	1.079	50	40	CDGB	
O=C(O)CCC(=O)NNC(=O)CCC1CCCCC1	2110892	ASQAEMGGJWZWRS-UHFFFAOYSA-N	270.329	1.359	50	40	CDGB	
O=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(F)(F)F	4187290	KOBJMKXHLCNUJR-UHFFFAOYSA-N	294.145	1.508	50	40	CDGB	
CC(=O)NC[C@@H]1c2ccccc2CCN1C(=O)CCl	3159156	PAZARUIZBCYXSH-CYBMUJFWSA-N	280.755	1.487	50	40	CDGB	
Nc1ccc(-n2ccnc2P(O)c2ccccc2)cc1	101028611	YELKIWMVPNCOMY-UHFFFAOYSA-N	283.271	1.795	50	40	CDGB	
N#Cc1cnn(-c2ccccc2)c1NC(=O)CCl	13011622	BDMOFSSKCYDHFR-UHFFFAOYSA-N	260.684	1.921	50	40	CDGB	
CNC(=S)NNC(=O)CSCc1ccccc1	6452384	CXLJNYAKPJJJHY-UHFFFAOYSA-N	269.395	1.045	50	40	CDGB	
C/C(=N\NC(=O)Cn1nc(C)cc1C)c1ccc(C)o1	6686952	JGTXDVUSPSYHHV-NTCAYCPXSA-N	274.324	1.942	50	40	CDGB	
CCOC(=O)NNC1=CC(=O)C[C@H](c2ccco2)C1	408751365	HKKVRRUJRGWZDO-SECBINFHSA-N	264.281	1.861	50	40	CDGB	
CNC(=O)/C(C#N)=C/c1c[nH]c2ccc(OC)cc12	49545138	PJXWJVOSUQBRCC-WEVVVXLNSA-N	255.277	1.829	50	40	CDGB	
CCS(=O)(=O)[C@@H](Cl)[C@@H](O)c1ccc(OC)cc1	96518983	LLRGJVWIIDSQJE-WDEREUQCSA-N	278.757	1.728	50	40	CDGB	
CC(C)(C)[C@@H](O)[C@@H](Br)S(C)(=O)=O	96519059	JVVGDXVVQIXTTQ-WDSKDSINSA-N	259.165	1.159	50	40	CDGB	
CCCC[C@@H](C(=O)NN)P(=O)(OCC)OCC	5553357	SOAQTELUNPCAAH-VIFPVBQESA-N	266.278	1.801	50	40	CDGB	
O=C(N/N=C/c1ccc(Cl)cc1)c1ccc(CO)nc1	1028286	JYOBSKCHIMOJNT-REZTVBANSA-N	289.722	1.991	50	40	CDGB	
N#CCC(=O)N/N=C\c1ccc(Br)o1	13372195	YBSYCCGSWYBMMR-WZUFQYTHSA-N	256.059	1.406	50	40	CDGB	
O=C(N/N=C/c1ccc2c(c1)OCCO2)c1cccc(O)c1	175056	WNMFTIKUEFQYIO-LICLKQGHSA-N	298.298	1.927	50	40	CDGB	
CCSS[C@@]12CCCN1C(=O)[C@H]1CCCN1C2=O	1563005	OXORCPNJJMMSCD-BXKDBHETSA-N	286.422	1.711	50	40	CDGB	
O=C(NS(=O)(=O)c1ccc(Cl)cc1)OCCCl	1723934	SENIZHGBLGAEGF-UHFFFAOYSA-N	298.147	1.994	50	40	CDGB	
C/C=C(C)\C=N/NC(=O)C(=O)N/N=C\C(C)=C/C	104378278	SZKAQMJZPFCRES-HKTVEMPMSA-N	250.302	1.123	50	40	CDGB	
CC(=O)Nc1ccc(C(=O)NNc2nc(C)cc(C)n2)cc1	11333853	YUZLVZWFQPMXSG-UHFFFAOYSA-N	299.334	1.809	50	40	CDGB	
Cc1occc1C(=O)NNC(=O)c1ccc(F)cc1F	3441234	FMCQGLWYCZYMQQ-UHFFFAOYSA-N	280.230	1.941	50	40	CDGB	
CCOC(=O)C(CBr)(OCC)OCC	65734987	IEDNINHIXFTQEU-UHFFFAOYSA-N	269.135	1.714	50	40	CDGB	in-vitro
COC(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2	4576245	QHVNYWAQQBUNKD-UHFFFAOYSA-N	252.314	1.590	50	40	CDGB	
CC(=O)Nc1ccc(/C(C)=N/NC(=O)CC#N)cc1	408719829	MPSWLAGZEDKISM-CXUHLZMHSA-N	258.281	1.399	50	40	CDGB	
Cc1cc(=O)n(CCCCCCBr)c(=O)[nH]1	71775418	WWPKKZMWCKQOPE-UHFFFAOYSA-N	289.173	1.800	50	40	CDGB	
Cc1ccccc1-c1cc2ncc(C(=O)NN)c(C)n2n1	226106925	ZIXKGCYLQSGHMV-UHFFFAOYSA-N	281.319	1.617	50	40	CDGB	
CCOc1cccc(-c2nnsc2C(=O)NN)c1	225325237	RCOHJQWETGSFRX-UHFFFAOYSA-N	264.310	1.207	50	40	CDGB	
COc1cccc(/C=C(\C#N)C(=O)NC2CC2)c1OC	7163946	VDCICFNQULOMPW-DHZHZOJOSA-N	272.304	1.889	50	40	CDGB	
Cc1cc(C(=O)NN)ccc1I	2580670	PQGKGGQHAMDZQH-UHFFFAOYSA-N	276.077	1.203	50	40	CDGB	
O=C(NNC(=O)c1ccccc1O)Nc1ccccc1	3194962	RTQCGOALPOZNII-UHFFFAOYSA-N	271.276	1.859	50	40	CDGB	
CCNC(=O)c1ccc(NC(=O)CBr)cc1	35605367	SJLGSAXFCYNNPQ-UHFFFAOYSA-N	285.141	1.770	50	40	CDGB	
CCCCn1c(O)c(C(=O)NN)c(=O)c2ccccc21	5737712	AQBDTRGMPVFSGY-UHFFFAOYSA-N	275.308	1.111	50	40	CDGB	
O=C(CCc1c[nH]c2ccccc12)NNC(=O)C1CC1	15794201	AYZPTTDIYOTJIP-UHFFFAOYSA-N	271.320	1.658	50	40	CDGB	
COc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)NN)o1	73640249	UHWVCBGFFNHFMA-UHFFFAOYSA-N	277.236	1.467	50	40	CDGB	
CS(=O)(=O)[C@@H](Cl)[C@H](O)c1cccc(F)c1	96518877	FGHMJTMMUAENST-RKDXNWHRSA-N	252.694	1.469	50	40	CDGB	
COc1cccc2c1N(CC(=O)NN)C(C)(C)C[C@H]2C	260619459	MKYGFUGVAGPBCO-SNVBAGLBSA-N	277.368	1.777	50	40	CDGB	
CCOC(=O)/C(C#N)=C\N(CCCl)CCCl	104068910	OMCKOZYHNGTNCP-HJWRWDBZSA-N	265.140	1.737	50	40	CDGB	
COc1ccc(C(=O)N/N=C/c2ccncc2)c(OC)c1	3098364	UZZXFLHZUFUHHO-LICLKQGHSA-N	285.303	1.863	50	40	CDGB	
NC(=O)N/N=C/c1cccc(I)c1	59502294	KZLWSBCPSXXRAM-VZUCSPMQSA-N	289.076	1.293	50	40	CDGB	
O=C(CBr)Nc1cc([N+](=O)[O-])ccc1O	35024361	STWBNOBMOCQPLR-UHFFFAOYSA-N	275.058	1.634	50	40	CDGB	in-vitro
C[Si](C)(C)CC[Si]12OCCN(CCO1)CCO2	195752878	HBJNULSNLCUNMH-UHFFFAOYSA-N	275.497	1.643	50	40	CDGB	
CO[Si](CCc1ccc(CNCCN)cc1)(OC)OC	195754495	HBELKEREKFGFNM-UHFFFAOYSA-N	298.459	1.156	50	40	CDGB	
Cc1cc(C(=O)NNC(=N)c2ccccn2)cc(Cl)n1	163183	RSJISCBBDYBMGY-UHFFFAOYSA-N	289.726	1.698	50	40	CDGB	
C[C@@H](NC(=O)NC(=O)CCl)[C@@H]1C[C@H]2CC[C@H]1C2	100891536	RCZROZMKWIYPLP-KATARQTJSA-N	258.749	1.876	50	40	CDGB	in-vitro
COc1ccc(/C=N/NC(=O)CC2(C)OCCO2)cc1	59502739	RZUQHXDFOMSIGW-XNTDXEJSSA-N	278.308	1.298	50	40	CDGB	
Cc1ccsc1/C=N/NC(=O)C(=O)N1CCCCC1	59435559	OXKVWBYXSVMROY-NTEUORMPSA-N	279.365	1.519	50	40	CDGB	
Cc1ccc([C@@H]2Nc3ncnn3C(N)=C2C#N)cc1	18199245	OTTGJQBTPJZBRG-NSHDSACASA-N	252.281	1.404	50	40	CDGB	
O=C(N/N=C/c1cc(O)ccc1[N+](=O)[O-])c1ccncc1	35974052	VMYMODAQAVALOH-OVCLIPMQSA-N	286.247	1.459	50	40	CDGB	
O=C(N/N=C\c1ccoc1)N/N=C/c1coc([N+](=O)[O-])c1	31689498	OGRLQDJIGYQYLU-JBWWEBJPSA-N	291.223	1.448	50	40	CDGB	
Cc1ccoc1/C=N/NC(=O)Cn1nnc2ccccc21	124633	VHFVNXBYKHYVGN-OVCLIPMQSA-N	283.291	1.483	50	40	CDGB	
CN(c1ccc(C(=O)NN)cc1[N+](=O)[O-])C1CCCCC1	226302632	ZEDMLUACFTYJRN-UHFFFAOYSA-N	292.339	1.967	50	40	CDGB	
CC/C(=N\NC(=O)C(N)=O)c1ccc(Cl)cc1	5913970	RLVJFGOSFLILGD-NTEUORMPSA-N	253.689	1.056	50	40	CDGB	
Cn1ncc2c(NNC(=O)c3ccccc3)ncnc21	486077	HDMRBENIHMIYCP-UHFFFAOYSA-N	268.280	1.120	50	40	CDGB	biogenic
O=C(Cl)c1cc([N+](=O)[O-])ccc1N1CCOCC1	8702121	JHSHRPUZHMHWKT-UHFFFAOYSA-N	270.672	1.810	50	40	CDGB	
CC(C)(O)C(=O)NNC(=O)Nc1cccc2ccccc12	17009762	YKAMRTSYEWSMPW-UHFFFAOYSA-N	287.319	1.763	50	40	CDGB	
COc1cc(/C=C/C(=O)OC(C)=O)cc(OC)c1OC	104177990	FHSQFDJBZYZYMR-AATRIKPKSA-N	280.276	1.815	50	40	CDGB	
CCOCCCNC(=O)/C(C#N)=C/c1ccc([N+](=O)[O-])o1	3352417	CUPIFGLBRUQBSG-CSKARUKUSA-N	293.279	1.638	50	40	CDGB	
Cc1ccc(C(=O)NNC(=O)c2ccc(O)cc2)cc1F	12698321	WEGAFMDSXQAITE-UHFFFAOYSA-N	288.278	1.915	50	40	CDGB	
CC1(C)[C@@H]2CC[C@]1(C(=O)O)C(=O)[C@@H]2Br	101022973	MFSYVNIJMQZVPR-OXOINMOOSA-N	261.115	1.840	50	40	CDGB	
Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(N)=O	2124609	QHHDZAURNWFGDT-VIZOYTHASA-N	277.715	1.836	50	40	CDGB	
CSCC(=O)NNC(=O)c1ccc(Cl)cc1	27757484	HPNQMDAPMBWXEX-UHFFFAOYSA-N	258.730	1.464	50	40	CDGB	
Cn1c(=O)n(C)c2cc(/C=N\NC(=O)c3ccco3)ccc21	409078637	IYNXELKWYGINKO-SXGWCWSVSA-N	298.302	1.234	50	40	CDGB	
C/C(=C\C(=O)NNC(=O)CCC1CCCCC1)C(=O)O	4468500	DMMBBNAIDPNAHS-MDZDMXLPSA-N	282.340	1.525	50	40	CDGB	
COc1ccc(/C=N/NC(=O)CN2CCCC2)cc1OC	4724255	OQJIFVUXGOLRDV-MHWRWJLKSA-N	291.351	1.250	50	40	CDGB	
C=CCNC(=S)NNC(=O)[C@H](C)Oc1cccc(C)c1	6789255	QJKYZYDCBLCLTJ-NSHDSACASA-N	293.392	1.444	50	40	CDGB	
O=C(NNC(=O)[C@@H]1C[C@H]1c1ccccc1F)c1ccccn1	9950487	ARJRLWVCFOVONF-NWDGAFQWSA-N	299.305	1.785	50	40	CDGB	
O=C(CCl)N1CCC(Nc2ncccc2[N+](=O)[O-])CC1	91364046	WELQXTGWXNJHDU-UHFFFAOYSA-N	298.730	1.632	50	40	CDGB	
COc1cccc(/C=N/NC(=O)C(=O)NC2CCCC2)c1	59515568	GFBLBIGAPQSWPB-MHWRWJLKSA-N	289.335	1.204	50	40	CDGB	
CC(=O)NNC(=S)NCc1ccc(Cl)cc1	6317905	XIPMYUTVZFRMIH-UHFFFAOYSA-N	257.746	1.355	50	40	CDGB	
O=C(Cc1ccccc1F)NNC(=O)c1cccs1	6510366	AAZDSDHZJBVTKV-UHFFFAOYSA-N	278.308	1.891	50	40	CDGB	
CNC(=S)NNC(=O)c1csc(C(C)C)c1	6633725	NRCDTSWHSNZIQY-UHFFFAOYSA-N	257.384	1.610	50	40	CDGB	
C/C(=N\NC(=O)c1ccncc1)c1ccc(C(=O)O)s1	17022195	HORUDRKRDYBYHO-OVCLIPMQSA-N	289.316	1.995	50	40	CDGB	
CCOC(=O)/C(C#N)=C\c1ccc2c(c1)n(C)c(=O)n2C	33328409	OJKOEXNQTCGROI-XFFZJAGNSA-N	285.303	1.347	50	40	CDGB	
Cn1cc([N+](=O)[O-])c(C(=O)N/N=C/c2ccccc2)n1	109101	RTGWSAZTPPMFQX-NTUHNPAUSA-N	273.252	1.092	50	40	CDGB	
COc1ccc(C(=O)N/N=C/c2cccn2C)cc1	5816070	JARUZRAEPYEWDD-XNTDXEJSSA-N	257.293	1.798	50	40	CDGB	
COc1ccc(/C=C(/C#N)C(=O)NC[C@@H]2CCCO2)cc1	16157381	SZGWTNHJBDUMKP-CTXBLAANSA-N	286.331	1.897	50	40	CDGB	
CN(C)c1ccc(/C=C(/C#N)C(=O)NC[C@@H]2CCCO2)cc1	13736730	VHJKEPPRAZSECY-DNXIFWLFSA-N	299.374	1.955	50	40	CDGB	
Cc1c(Br)cc(C(=O)NN)c(C)c1C	4228070	JEEZQHTUBRQQFV-UHFFFAOYSA-N	257.131	1.978	50	40	CDGB	
N#CC(C#N)=C1NC(N)=C(C#N)C(c2ccccc2)=C1C#N	494354	IVKZWBUJRRZZFW-UHFFFAOYSA-N	284.282	1.562	50	40	CDGB	
CC(C)NC(=O)C(=O)N/N=C/c1ccc(Cl)cc1	7782135	WKDRCOHMFWFMHK-VGOFMYFVSA-N	267.716	1.315	50	40	CDGB	
CCOc1ccccc1/C=N/NC(=O)C(=O)NCC(C)C	7812039	GEOGIOYTUKDKKW-LICLKQGHSA-N	291.351	1.308	50	40	CDGB	
Cc1ccccc1OCC(=O)NNC(=O)c1ccncc1	569245	BBXLRWCKCKVKMW-UHFFFAOYSA-N	285.303	1.230	50	40	CDGB	
C[C@@]1(O)[C@@H]2[C@@H]3[C@@H](I)[C@@H]4[C@H]5[C@H]3[C@H]1[C@H]5[C@H]24	104188410	CLTFPOYVGDADLT-GRMSULACSA-N	288.128	1.539	50	40	CDGB	
CNc1ccc(/C=C(\C#N)C(=O)OC)cc1[N+](=O)[O-]	6319985	KVMHUVOARDPEKO-WEVVVXLNSA-N	261.237	1.716	50	40	CDGB	
NNC(=O)Cc1ccc(NC(=O)c2cccc(F)c2)cc1	225315294	TZMQNNGVHXIJIM-UHFFFAOYSA-N	287.294	1.610	50	40	CDGB	
COC(=O)C[C@@H](C)CCc1ccc(/C=N/NC(N)=O)s1	28353	NHQMMDQKJSTXSB-HVIDBACLSA-N	297.380	1.882	50	40	CDGB	
COc1cccc(NC(=S)NNC(=O)C2CC2)c1	6569871	YGXSURXFZYXXLA-UHFFFAOYSA-N	265.338	1.423	50	40	CDGB	
COc1ccccc1/C=C(\C#N)C(=O)NC[C@H]1CCCO1	227320	VJCQPQVGAIUWPH-KADHNRKRSA-N	286.331	1.897	50	40	CDGB	
CCOc1ccccc1/C=N/NC(=O)Cc1cc(O)n[nH]1	535548	VLNSIUIESBVGBW-OQLLNIDSSA-N	288.307	1.207	50	40	CDGB	
Cn1cc(C(=O)N/N=C/[C@H]2CCOC2)c2ccccc21	54293196	RMLDDUNSADNTQF-FNQVVVRFSA-N	271.320	1.930	50	40	CDGB	
CCOC(=O)NC(=O)/C(C#N)=C\Nc1cccnc1	100219570	QNXDTPUERNBHOK-CLFYSBASSA-N	260.253	1.174	50	40	CDGB	
COc1ccc(/C=N/NC(=O)CC(=O)NCC(C)C)cc1	59515311	DXSZNOPYYDVUHJ-LICLKQGHSA-N	291.351	1.308	50	40	CDGB	
COC(=O)NNS(=O)(=O)c1cc(Cl)cc(Cl)c1	7405536	LJOOXSFALIMITQ-UHFFFAOYSA-N	299.135	1.543	50	40	CDGB	
O=C(O)/C=N/NC(=O)c1ccc(Br)cc1	72370095	GAFSUKMNDZTAQR-VZUCSPMQSA-N	271.070	1.249	50	40	CDGB	
CCOC(=O)/C(C#N)=C(\C#N)c1ccc2c(c1)OCO2	17316412	WDZVBSMXGUFQMQ-ZHACJKMWSA-N	270.244	1.779	50	40	CDGB	
CCCCn1c(=O)c(C(=O)NN)c(O)c2ccccc21	100705646	HYCMBBWEOPQVOW-UHFFFAOYSA-N	275.308	1.111	50	40	CDGB	
CC(C)(C)CC(=O)NNC(=O)c1ccc2c(c1)OCO2	24923397	YYBBUPPGGXVMAG-UHFFFAOYSA-N	278.308	1.613	50	40	CDGB	
C[C@@H]1C(=O)C[C@H]2C(=O)OC(=O)[C@@H]2[C@@H]1c1ccccc1	100525741	QNKUGOPKLQIBGU-JBYGLJPXSA-N	258.273	1.695	50	40	CDGB	
CCOC(=O)NNC(=O)[C@]1(C)CC1(Cl)Cl	36310125	HZQBSHDHNHBBEB-ZETCQYMHSA-N	255.101	1.348	50	40	CDGB	
Cc1[nH]nc2c1[C@@]1(CCN(C)C[C@@H]1C)C(C#N)=C(N)O2	4625816	SZRRCCQUNQEPKA-RMLUDKJBSA-N	273.340	1.014	50	40	CDGB	
CC[C@H](C)NC(=O)C(=O)N/N=C/c1ccc(O)c(Cl)c1	409261924	FIZDXFWDZDJXSC-CUXJQWCSSA-N	297.742	1.410	50	40	CDGB	
Cc1ccc(C(=O)NNc2oc(C)nc2C#N)cc1	35681827	ZOKIGXFLQKVPDW-UHFFFAOYSA-N	256.265	1.920	50	40	CDGB	
NNC(=O)[C@H]1CN(Cc2ccccc2)c2ccccc2O1	225331028	FEWACPXAOWYIRK-OAHLLOKOSA-N	283.331	1.444	50	40	CDGB	
CCS(=O)(=O)[C@H](Cl)C(=O)c1ccc([N+](=O)[O-])cc1	96517793	JTTKOJBWURHFHT-JTQLQIEISA-N	291.712	1.777	50	40	CDGB	
C[C@@H]1Oc2ccccc2C=C1/C=N/NC(=O)[C@@H](C)N	5025518	DRQQYOUYNALVMQ-IFYOAYMISA-N	259.309	1.300	50	40	CDGB	
CCN(CC)CC(=O)N/N=C/c1cccc(OC)c1O	4525838	FNBJGBUFVZLPEH-OQLLNIDSSA-N	279.340	1.193	50	40	CDGB	
N#C/C(=C\Nc1ccc(O)cc1)C(=O)N1CCOCC1	1913392	HAQCYYYFLGFUCA-ZHACJKMWSA-N	273.292	1.070	50	40	CDGB	
CC[C@@H](C)C(=O)NNS(=O)(=O)c1ccc2c(c1)CCC2	48654707	BTNYYNHURMMMBV-SNVBAGLBSA-N	296.392	1.531	50	40	CDGB	
Cc1ccc(C(=O)NNC(=O)c2ccccn2)c(C)c1	9743219	XCLBHLIMLRTFKR-UHFFFAOYSA-N	269.304	1.773	50	40	CDGB	
C[C@@H](C(=O)NN)S(=O)(=O)c1cc(Cl)ccc1Cl	95929494	BONIBBMLJFXWJZ-YFKPBYRVSA-N	297.163	1.146	50	40	CDGB	
CO[Si](OC)(OC)c1cccc(C(F)(F)F)c1	197428232	FUWDTRFIITZSFQ-UHFFFAOYSA-N	266.291	1.791	50	40	CDGB	
O=S1(=O)C[C@@H](Cl)[C@H](NCc2cccc(Cl)c2)C1	575419875	ACFVGPFLUXXIRN-GHMZBOCLSA-N	294.203	1.834	50	40	CDGB	
O=C(N/N=C/c1cccnc1)c1n[nH]c2c1CCC2	5402925	WCMGGARTTFTLPI-OVCLIPMQSA-N	255.281	1.057	50	40	CDGB	
Cn1cccc1CC(=O)N/N=C\c1ccc(O)cc1O	55300868	XMANRGUACUKVKX-DHDCSXOGSA-N	273.292	1.129	50	40	CDGB	
COCC(=O)NNC(=O)c1cc2c(s1)CC[C@H](C)C2	13019167	YGEMFOQATBVMIP-QMMMGPOBSA-N	282.365	1.280	50	40	CDGB	
COc1cccc(/C=N/NC(=O)CN2CCCCC2)c1O	20248737	OUJCPBDODSXCMP-MHWRWJLKSA-N	291.351	1.337	50	40	CDGB	
COc1cccc(N2CCN(C(=O)CCl)CC2)c1	15414355	RPIUVSKDSUONAI-UHFFFAOYSA-N	268.744	1.583	50	40	CDGB	
Cc1cc(C(=O)NNC(=O)c2ccc3ccccc3n2)no1	68050803	SPUFPQNMTJDDLX-UHFFFAOYSA-N	296.286	1.606	50	40	CDGB	
COC(=O)NNC(=O)Cc1c(C)nc2ccccc2c1C	9322241	FICPMFQVZQHPDO-UHFFFAOYSA-N	287.319	1.781	50	40	CDGB	
O=C(CCl)N1CCN(C(=O)Nc2ccccc2)CC1	9738365	HCMUFRJGPVGTSD-UHFFFAOYSA-N	281.743	1.602	50	40	CDGB	
CCn1ncc(/C=N/NC(=O)c2c(Cl)cnn2C)c1F	252485042	GMWVLQNIIDMAAR-LNKIKWGQSA-N	298.709	1.193	50	40	CDGB	
CCCc1nn(C)c2c1[C@@H](c1cccnc1)C(C#N)=C(N)O2	499667	KKZQRBZELQKYJB-ZDUSSCGKSA-N	295.346	1.986	50	40	CDGB	
Cc1cc(C)c(NC(=S)NNC(N)=O)c(C)c1	9189514	QGTAUFDTCYYBKS-UHFFFAOYSA-N	252.343	1.482	50	40	CDGB	
CCOC(=O)/C(C#N)=C/Nc1cccc([N+](=O)[O-])c1	100946388	BLUBPGARMHCOHA-CMDGGOBGSA-N	261.237	1.977	50	40	CDGB	
CC(C)=NO[C@]1(C)OC(N)=C(C#N)C1=C(C#N)C#N	59115328	IEUWWOYAXOHPJL-LBPRGKRZSA-N	257.253	1.183	50	40	CDGB	
C/C(CCc1ccccc1)=N\NC(=O)CN1CCOCC1	27534314	KWGKVYFETQNWGY-SAPNQHFASA-N	289.379	1.444	50	40	CDGB	
CC[C@@H](C)NC(=O)C(=O)N/N=C/c1ccc(F)cc1	408972335	RPQHWERNYNCNPJ-KOLYXTFFSA-N	265.288	1.191	50	40	CDGB	
CC(C)[C@H]1CN(C(=O)CBr)CCO1	72220364	ZLTLWQYEFCEUOS-MRVPVSSYSA-N	250.136	1.265	50	40	CDGB	
COc1cc(OC)cc(C(=O)N/N=C\c2ccncc2)c1	33903394	KNVKEGPCCJLRAR-YVLHZVERSA-N	285.303	1.863	50	40	CDGB	
C[C@@H]1[C@H](Br)[C@@H](Br)CS1(=O)=O	215929116	QFLJZRPVGIWQRX-WISUUJSJSA-N	291.992	1.330	50	40	CDGB	
Cc1nn(-c2ccc(Cl)cc2Cl)nc1C(=O)NN	89261817	DLJQYCJPYNTDCM-UHFFFAOYSA-N	286.122	1.486	50	40	CDGB	
CS(=O)(=O)[C@H](Br)[C@H](O)c1ccc(N)cc1	96519008	YDRLOURKZWDXNN-BDAKNGLRSA-N	294.170	1.068	50	40	CDGB	
O=C(N/N=C/c1ccccn1)c1cc(-c2ccco2)n[nH]1	71987	NQCDYNLULGHVCL-CXUHLZMHSA-N	281.275	1.829	50	40	CDGB	
O=C(Cc1n[nH]c(=O)c2ccccc12)N/N=C/c1ccco1	200978	IVZDDFSBSXVBLB-CXUHLZMHSA-N	296.286	1.209	50	40	CDGB	
N#CC1=C(N)C2=C(N3CCOCC3)CCC[C@@H]2C1(C#N)C#N	22079206	KKEPKVSKPBOLPV-NSHDSACASA-N	295.346	1.156	50	40	CDGB	
CC(=O)Cn1c(CCl)nc2ccccc2c1=O	3284962	XNPNYTGJPXFUKN-UHFFFAOYSA-N	250.685	1.724	50	40	CDGB	
CCc1c(C(=O)NNC(=O)CCCC(=O)O)csc1C	2114441	YPGWRHVURMBLSY-UHFFFAOYSA-N	298.364	1.635	50	40	CDGB	
CC1(C)C=C(CSS(C)(=O)=O)C(C)(C)N1O	2569540	MXZPGYFBZHBAQM-UHFFFAOYSA-N	265.400	1.868	50	40	CDGB	in-vivo
O=C(Cc1nn[nH]n1)N/N=C/c1ccc(Cl)cc1Cl	408974259	YAVBFXQZQOQLBL-WLRTZDKTSA-N	299.121	1.199	50	40	CDGB	
ClCCOC[C@@H]1CO[C@H]([C@@H]2CC[C@H]3O[C@@H]3C2)O1	254430421	UOABVMCSUDYSAN-OOCWMUITSA-N	262.733	1.551	50	40	CDGB	
Cc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cn1	261492	KOGGCDDTQPBCTI-VGOFMYFVSA-N	274.236	1.655	50	40	CDGB	
O=C(CO/N=C/c1ccccc1)NNC(=O)c1ccccc1	6222649	DXNXTMQZPMKVJS-GZTJUZNOSA-N	297.314	1.498	50	40	CDGB	
CCCOC(=O)[C@H]1CCC(=O)N1C(=O)[C@H](C)Cl	1624941	XCKNUZTXKSSGQT-JGVFFNPUSA-N	261.705	1.085	50	40	CDGB	
CC(C)Oc1ccc([C@@H](CC(=O)O)C(=O)NN)cc1	3863645	LCUIZZBZWZNCDZ-LLVKDONJSA-N	266.297	1.022	50	40	CDGB	
CN(C)C(=C(C#N)C#N)N1CCN(c2ccccc2)CC1	1399987	AXLVZLBLZHIGIH-UHFFFAOYSA-N	281.363	1.629	50	40	CDGB	
CCN(CCCl)/N=N\c1nc2c(O)ncnc2[nH]1	104368847	ZGGTWAPTEFQKKF-NXVVXOECSA-N	269.696	1.618	50	40	CDGB	
Cc1ccc(/C=C(/C#N)c2nc(N)nc(N(C)C)n2)cc1	96931706	VJIYLSIXBQGRGR-WQLSENKSSA-N	280.335	1.892	50	40	CDGB	
CCNC(=O)NNC(=O)c1cc2cc([N+](=O)[O-])ccc2o1	408567042	KMWUBRSRQMYUPV-UHFFFAOYSA-N	292.251	1.305	50	40	CDGB	
CC(C)CNC(=O)C(=O)N/N=C/c1ccccc1Cl	32116920	WTAIJSQSNRZUQL-LZYBPNLTSA-N	281.743	1.562	50	40	CDGB	
C[N+](C)(C)CC(=O)N/N=C\c1ccccc1Cl	31937751	JXTJVWAJSLUNMJ-ZSOIEALJSA-O	254.741	1.496	50	40	CDGB	
C[C@@H](Cl)C(=O)Nc1cc(-c2cnccn2)no1	96525894	ATYJDXRLQCNNAF-ZCFIWIBFSA-N	252.661	1.697	50	40	CDGB	
CS(=O)(=O)[C@H](Cl)[C@@H](O)c1cccc([N+](=O)[O-])c1	96518858	UQCYWZZQBSQPBK-IUCAKERBSA-N	279.701	1.238	50	40	CDGB	
O=C1[C@@H]2[C@@H]3[C@@H]4C[C@@H]2[C@@H]2[C@H]4[C@@H](I)[C@@H]3[C@H]12	261361210	IRTOMIWBDXSHMN-OQZMZCNCSA-N	286.112	1.747	50	40	CDGB	
CO[C@H]1CCN(C(=O)/C(C#N)=C/C(C)C)C[C@@]12CCCO2	585289216	GEBDZENTHOVIRU-OOFRTQJVSA-N	292.379	1.889	50	40	CDGB	
Cc1ccc2c(c1)C(=O)C(=O)N2CCOCCCl	2029018	JSFVDXGUSNCYQL-UHFFFAOYSA-N	267.712	1.780	50	40	CDGB	
CN(C)C(=O)[C@@H]1CC[C@](C)(CO)[C@@]1(C)CBr	4228076	CAVNBLMEDWRCOD-WCQGTBRESA-N	292.217	1.884	50	40	CDGB	
CCO/N=C1/CCCC[C@H]1SS(=O)(=O)O	8637777	CMJPXWOSCUIKMG-XZZQCUQZSA-N	253.345	1.858	50	40	CDGB	
CC(C)(C)c1cc(C(=O)N/N=C/c2ccncc2)[nH]n1	18113632	SOBYZSCHOMTSPD-CXUHLZMHSA-N	271.324	1.866	50	40	CDGB	
C[C@H]1C[C@H]1C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1	17329881	VBJPNIMMUINODV-OIBJUYFYSA-N	263.253	1.012	50	40	CDGB	
O=[N+]([O-])c1cccc(NP(=O)(N2CC2)N2CC2)c1	72136290	WGNKTPYNFNCEMG-UHFFFAOYSA-N	268.213	1.746	50	40	CDGB	
C[C@H](Cl)C(=O)Nc1cc(-c2cnccn2)nn1C	96525900	OPFAIPTXMMYTOC-ZETCQYMHSA-N	265.704	1.443	50	40	CDGB	
O=C(N/N=C/c1ccccc1F)c1cc(O)c(O)c(O)c1	253299	JSPQPSLQCSFQCJ-FRKPEAEDSA-N	290.250	1.706	50	40	CDGB	
O=C(N/N=C/c1ccc(F)cc1)C(=O)Nc1ccccn1	3057971	QQFVABNQOBPIGO-RQZCQDPDSA-N	286.266	1.310	50	40	CDGB	
N#Cc1ccc(/C=N/NC(=O)[C@H](O)c2ccccc2)cc1	487384	CQHGXBCIJFIFCK-CLXYIWAZSA-N	279.299	1.742	50	40	CDGB	
O=C1O[C@H](CCl)CC12C[C@H](CCl)OC2=O	1584751	HWZHLKQPHKYGQI-SFJPZXRQSA-N	253.081	1.081	50	40	CDGB	
CNC(=O)[C@H]1C(S)=NC(N)=C(C#N)[C@@H]1c1ccccc1	481740	UMACFRGFIPWFNX-QWRGUYRKSA-N	286.360	1.168	50	40	CDGB	
C[C@@]1(O)[C@@H]2[C@@H]3[C@H]4C[C@@H]2[C@H]2[C@@H]4[C@H](Br)[C@@]3(O)[C@H]21	100020152	QPWVLPJYSXVTHC-YUYULFQXSA-N	271.154	1.004	50	40	CDGB	
Cc1cccc(C(=O)N/N=C2\N=C(N)c3ccccc32)c1	12635705	KLDSPKCEGFMYJL-UHFFFAOYSA-N	278.315	1.806	50	40	CDGB	
Cc1cc(C)n(CC(=O)N/N=C2/CCc3ccccc32)n1	6932216	BEFPZSBVIGPAKO-ICFOKQHNSA-N	282.347	1.967	50	40	CDGB	
C[C@@H](Br)C(=O)N1CCC[C@H](C(=O)N(C)C)C1	242522366	IPONNIAIWBDRMX-BDAKNGLRSA-N	291.189	1.097	50	40	CDGB	
CCO/C(O)=C(\C#N)C(=O)Nc1ccc(OC)cc1	16681934	AOTQFBWUBAERNS-ACCUITESSA-N	262.265	1.963	50	40	CDGB	
Cc1cc(C)nc(NNC(=O)c2ccccc2O)n1	273355	CXZWQMLPAVCXGA-UHFFFAOYSA-N	258.281	1.556	50	40	CDGB	
O=C(NNC(=O)c1cccc2c1OCCO2)c1ccccc1	3152763	RBTPPRASLBTXPQ-UHFFFAOYSA-N	298.298	1.533	50	40	CDGB	
COC(=O)[C@@H]1[C@H]2C[C@H]([C@H](Br)C2)[C@@H]1C(=O)OC	4353035	OKEVRJRKFBEYKG-CBHQDSPSSA-N	291.141	1.368	50	40	CDGB	
CCS(=O)(=O)c1ccc(NC(=O)CCl)c(O)c1	3103952	IZCGHWURQBAIDG-UHFFFAOYSA-N	277.729	1.363	50	40	CDGB	
O=C(NNC(=O)c1c[nH]c2ccccc12)c1cccnc1	12741542	OUEBTYPOTJLDMK-UHFFFAOYSA-N	280.287	1.638	50	40	CDGB	
CCOC(=O)C/C(N)=N/NC(=O)c1ccc(Cl)cc1	2567143	VUHQXDQSXTVNAT-UHFFFAOYSA-N	283.715	1.295	50	40	CDGB	
Cc1cccc(OCCC(=O)NNC(=O)C(C)C)c1	6559982	RKSJXRWUTXXYMT-UHFFFAOYSA-N	264.325	1.567	50	40	CDGB	
C[C@]1(c2ccccc2)C(C#N)=C(S)NC(=O)[C@H]1C#N	6621780	RZSQEPPLQLZMSM-QMTHXVAHSA-N	269.329	1.879	50	40	CDGB	
CC(=O)N1CCc2cc(NC(=O)CCl)ccc21	6856911	BWBNSUNJJXLBSE-UHFFFAOYSA-N	252.701	1.773	50	40	CDGB	
O=C(O)C1=NC[C@H](CI)S1	32117639	OEGJKOFQEVSWMK-VKHMYHEASA-N	271.079	1.020	50	40	CDGB	
Cc1c(C(=O)NN)c2ccccc2n1Cc1cccnc1	216947519	CPSBSQXKKISJGV-UHFFFAOYSA-N	280.331	1.997	50	40	CDGB	
O=C(N/N=C\c1ccccn1)N/N=C\c1ccccn1	5492667	YIEIOROEAWCLIS-CQRYCMKKSA-N	268.280	1.144	50	40	CDGB	
Cc1ccc(O[C@@H](C)C(=O)NN)c(Br)c1	120421	ZMDXXSACFSCOEG-ZETCQYMHSA-N	273.130	1.515	50	40	CDGB	
N#C/C(C(=O)Nc1ccccc1)=C(/N)N1CCCC1	6575408	BPQAXTCWIFZQIB-OUKQBFOZSA-N	256.309	1.415	50	40	CDGB	
Cc1cc(C)cc(NC(=S)NNC(=O)[C@H]2CCCO2)c1	44077060	RSTBGWGTJPHFFB-GFCCVEGCSA-N	293.392	1.800	50	40	CDGB	
CCOC(=O)N/N=C/c1cccc(OCC)c1O	3243870	HWXDDPWUUJBWTQ-MDWZMJQESA-N	252.270	1.871	50	40	CDGB	
COC(=O)C(C(=O)CCl)=C1Nc2ccccc2N1	6016587	RLVXDRNSZNOHBR-UHFFFAOYSA-N	266.684	1.717	50	40	CDGB	
COc1ccc(/C=C(/C#N)S(C)(=O)=O)cc1O	96765716	YAHXEBREMFTFIM-UITAMQMPSA-N	253.279	1.310	50	40	CDGB	
C/C(=N/NC(N)=O)C(=O)Nc1ccc(Cl)cc1	68572182	HLCBRFITGMLVRU-NSIKDUERSA-N	254.677	1.323	50	40	CDGB	
CCNC(=O)NNC(=O)Cc1cccc(C(F)(F)F)c1	49166114	NKCIYMYCGWLWPQ-UHFFFAOYSA-N	289.257	1.598	50	40	CDGB	
CC(C)=C[C@@H]1[C@H](C(=O)NNC(=O)[C@H]2CCCO2)C1(C)C	252585078	FXJRPNNOZVURDX-IJLUTSLNSA-N	280.368	1.551	50	40	CDGB	
CS(=O)(=O)c1ccc(C(=O)CBr)c(F)c1	38329092	ZOMMBLMFAXJDBO-UHFFFAOYSA-N	295.129	1.807	50	40	CDGB	
COc1cc(/C=C/C(C)=N\NC(N)=O)cc(OC)c1OC	5831078	OVIFDCAGARUJNP-NZXGZCDDSA-N	293.323	1.770	50	40	CDGB	
CC(=O)NC1=NN(c2ccccc2)C(=O)[C@H]1Br	16321019	GDTVRPNHOITWLY-VIFPVBQESA-N	296.124	1.246	50	40	CDGB	
COc1ccc(C(=O)NNC(=O)C(F)(F)F)cc1	60926	VXUWJXCYYJGPLC-UHFFFAOYSA-N	262.187	1.019	50	40	CDGB	
O=C(NNC(=O)c1ccccc1O)c1cccs1	200491	HERHFFPVTWTXIP-UHFFFAOYSA-N	262.290	1.529	50	40	CDGB	
CN(C)c1ccc(/C=N/NC(=O)c2cnccn2)cc1	308322	BWKYHWBKTARAQI-RQZCQDPDSA-N	269.308	1.307	50	40	CDGB	
Cc1ccc([C@H]2C[C@@H]2C(=O)NNC(=S)NC2CC2)cc1	2787821	BQIDJMQZOUPMNZ-OLZOCXBDSA-N	289.404	1.756	50	40	CDGB	
C=CCNC(=O)CC(=O)N/N=C/c1ccccc1OCC	59435565	RIDWQQYGQYWKMB-GZTJUZNOSA-N	289.335	1.228	50	40	CDGB	
Cn1cccc1C(=O)NNC(=O)C[C@@H]1C[C@H]2CC[C@H]1C2	103241736	IHVATCHHNKDHOV-SRVKXCTJSA-N	275.352	1.612	50	40	CDGB	
CCCCCC(=O)NNC(=O)CNc1ccc(OC)cc1	58611330	FXTBGPGVYKYTHV-UHFFFAOYSA-N	293.367	1.835	50	40	CDGB	
Cn1cccc1C(=O)NNC(=O)COc1cccc(F)c1	12980114	FBJMBFLNGZWHIL-UHFFFAOYSA-N	291.282	1.004	50	40	CDGB	
CCN(CC)C(=O)C(=O)N/N=C/c1ccc(SC)cc1	4525703	UHHFAFRVULYDLV-XNTDXEJSSA-N	293.392	1.727	50	40	CDGB	
O=C(CCl)NCC(=O)c1ccc(Br)cc1	67172893	MNPVMCYXCPJRJH-UHFFFAOYSA-N	290.544	1.987	50	40	CDGB	
Cc1nc(N)sc1C(=O)N/N=C1/CCn2cccc21	84064441	CCMHIXJPHHVONH-NVNXTCNLSA-N	275.337	1.373	50	40	CDGB	
CC[C@@H](C(=O)NNc1nnc(C)c(O)n1)c1ccccc1	22701305	HBZBELLFYHMCLH-LLVKDONJSA-N	287.323	1.523	50	40	CDGB	
Cc1ccccc1C(=O)[C@H](Br)S(C)(=O)=O	96517849	JMELKUCTFDUTSK-SNVBAGLBSA-N	291.166	1.943	50	40	CDGB	
C[C@H](Cl)Cn1c(Cl)nc2c1c(O)nc(=O)n2C	618256004	CYTSCDMIVVOQBE-BYPYZUCNSA-N	277.111	1.116	50	40	CDGB	
Cc1nnc(NNC(=O)CCC2CCCC2)nc1O	22701297	ZOVQQQZZEPSMGY-UHFFFAOYSA-N	265.317	1.299	50	40	CDGB	
CC(=O)c1c(C)[nH]c(C(=O)NNC(=O)c2ccccc2)c1C	6901544	KJXXGBPTCGVNIX-UHFFFAOYSA-N	299.330	1.909	50	40	CDGB	
Cc1cc(C)nc(NNC(=O)Nc2cc(C)on2)n1	72284579	SJGHSUSANZYKHZ-UHFFFAOYSA-N	262.273	1.538	50	40	CDGB	
O=C1Nc2ncccc2O[C@H]1CCBr	63110801	LZHROACODUTYBJ-ZETCQYMHSA-N	257.087	1.566	50	40	CDGB	
CC(C)NC(=O)/C(C#N)=C\c1ccccc1OCC(=O)O	44867288	ARSXSGRNWMADMM-GHXNOFRVSA-N	288.303	1.582	50	40	CDGB	
CO[C@@H](C)CN(C(=O)CBr)C1CCOCC1	96528825	AZIMKCADKLBEIZ-VIFPVBQESA-N	294.189	1.424	50	40	CDGB	
CC1=NNC(=O)[C@H]1CC(=O)N/N=C(/C)c1ccccc1	100064644	GLECUQFYUCAAJC-ZENNRRHLSA-N	272.308	1.039	50	40	CDGB	
CC(=O)N[C@H]1CCCC[C@@H]1I	1712341	AQHJTLKPAIHCNL-YUMQZZPRSA-N	267.110	1.869	50	40	CDGB	
CCNc1nc(Cl)nc(N(NC(C)=O)[C@H](C)CC)n1	495175	LMJQVHIQKCXPJZ-SSDOTTSWSA-N	286.767	1.613	50	40	CDGB	
COC(=O)/C(=C\N(C)C)S/C(C#N)=C/N(C)C	3126569	YSCWDKPUKOCVQQ-FIFLTTCUSA-N	255.343	1.222	50	40	CDGB	
C/C(CC(=O)NC(C)(C)C)=N\NC(=O)c1ccoc1C	4723533	CZPFEOMDEDUBFQ-CXUHLZMHSA-N	279.340	1.999	50	40	CDGB	
CCCCCC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1Cl	8992388	ZAWCOMDWKMALGL-IUCAKERBSA-N	267.778	1.087	50	40	CDGB	
O=C(CO/N=C/c1ccccc1)NNC(=O)c1ccco1	6222650	VJTYPRDSQKEUPR-OQLLNIDSSA-N	287.275	1.091	50	40	CDGB	
Nc1ccc(C(=O)N/N=C\c2ccc3c(c2)OCO3)cc1	32565543	PFJHNJUYTNWOCI-IUXPMGMMSA-N	283.287	1.761	50	40	CDGB	
CC[C@H](C)NC(=O)C(=O)N/N=C/c1ccccc1OC	7784643	PDWKGGMFLDHJDR-CNOAHFENSA-N	277.324	1.060	50	40	CDGB	
N#C/C(=C\c1ccsc1)C(=O)NC[C@@H]1CCCO1	563950	AOZLHTIPZGHCKK-BCMYLCSRSA-N	262.334	1.950	50	40	CDGB	
N#CC1=C2Nc3ccccc3C(=O)N2CCCC1=O	3196236	PLYCQYJSSHXOKR-UHFFFAOYSA-N	253.261	1.652	50	40	CDGB	
COc1ccc(/C=N/NC(=O)c2ccccn2)cc1C(=O)O	59484981	FMCPCCRALVAROH-RQZCQDPDSA-N	299.286	1.552	50	40	CDGB	
N#CC1=C(N)SC(N)=C(C#N)C1c1ccccc1[N+](=O)[O-]	2350382	NOIFXJYFPFGOKY-UHFFFAOYSA-N	299.315	1.813	50	40	CDGB	
COCCNC(=O)/C(C#N)=C/c1c[nH]c2ccccc12	5007780	PPKJWDTYTCGBPY-DHZHZOJOSA-N	269.304	1.837	50	40	CDGB	
O=C(NCCc1ccccn1)NN=C1CCSCC1	64910645	QUHREQHJFRTAQG-UHFFFAOYSA-N	278.381	1.806	50	40	CDGB	
COc1ccc(CN2C[C@H](CCl)OCC2=O)cc1	15019609	ZQWSAJKTHGLXJN-LBPRGKRZSA-N	269.728	1.661	50	40	CDGB	
CC/C(C)=N/NC(=O)c1c(O)n(C)c2ccccc2c1=O	5902621	NXAJGQHIPXLVNA-CXUHLZMHSA-N	287.319	1.760	50	40	CDGB	
CCc1n[nH]c(C(=O)N/N=C/c2ccncc2)c1C	15854129	COIKXASBPIEPOY-OVCLIPMQSA-N	257.297	1.439	50	40	CDGB	
NNC(=O)c1cc(-c2cc(Cl)cc(Cl)c2)n[nH]1	35576347	FWIKIJPSMITXLS-UHFFFAOYSA-N	271.107	1.987	50	40	CDGB	
CC[C@@H](C)Oc1ccc(/C=C/C(=O)NN)cc1OC	216883976	ZHFCCZWGHSCAIW-QEHWCHDUSA-N	264.325	1.876	50	40	CDGB	
O=C(Cn1cc(Cl)cn1)N/N=C/c1ccc(F)s1	252499838	SGCSCRJBLHTLGB-YIXHJXPBSA-N	286.719	1.887	50	40	CDGB	
Cc1cc(C(=O)NN)c(C)n1-c1ccc(N(C)C)cc1	223714672	UFAQQSPLWFZEOE-UHFFFAOYSA-N	272.352	1.764	50	40	CDGB	
O=C(N/N=C/c1ccccn1)N/N=C/c1ccccn1	172057	YIEIOROEAWCLIS-CZCYGEDCSA-N	268.280	1.144	50	40	CDGB	
NNC(=O)c1ccc(Cl)cc1I	2580658	NRIDBCQKGBDDRH-UHFFFAOYSA-N	296.495	1.548	50	40	CDGB	
CCCn1c(=O)n(CCCl)c(=O)c2ccccc21	72448716	LCRHHGUMHQZZIB-UHFFFAOYSA-N	266.728	1.812	50	40	CDGB	
C[C@@H](Oc1ccc(/C=C(/C#N)C(=O)N(C)C)cc1)C(=O)O	59250069	RMBFTQGUYLMUNW-BKLZJWBFSA-N	288.303	1.534	50	40	CDGB	
Cc1cc(C)n(CC(=O)NNC(=O)[C@H]2C[C@H]3CC[C@H]2C3)n1	106523189	JFCFPQHWOBJLMY-AVGNSLFASA-N	290.367	1.084	50	40	CDGB	
COc1ccc(OCc2ccc(C(=O)NN)o2)cc1	2568603	NXKZDAIBINNEMT-UHFFFAOYSA-N	262.265	1.471	50	40	CDGB	
O=C(NNC(=O)c1ccc2[nH]cnc2c1)c1cccnc1	6909173	YUCHJUZKNDAVJX-UHFFFAOYSA-N	281.275	1.033	50	40	CDGB	
NNC(=O)c1cnc(-c2ccccc2)nc1N1CCCC1	223459328	ZUCYZEVVHAUHTC-UHFFFAOYSA-N	283.335	1.347	50	40	CDGB	
C#CCOc1ccc(/C=C(\C#N)C(N)=O)cc1OCC	7154698	RYLUDHLDMAHWAI-XYOKQWHBSA-N	270.288	1.490	50	40	CDGB	
COc1cccc(/C=C(\C#N)C(=O)NC[C@@H]2CCCO2)c1	6209739	KMUSGAGKJJLCFJ-NRUITVPNSA-N	286.331	1.897	50	40	CDGB	
O=C(N/N=C/c1ccccn1)C(=O)NC1CCCCCC1	6252968	UWNNBVCSBYPQSD-GZTJUZNOSA-N	288.351	1.371	50	40	CDGB	
COc1ccc(/N=c2/nc(N)nc(CCl)[nH]2)cc1	18100919	WNMJRAUNFFYVKN-UHFFFAOYSA-N	265.704	1.367	50	40	CDGB	
COc1ccc(CNC(=O)[C@@H](C)Cl)cc1OC	8155955	SNOXETBALUKUMT-MRVPVSSYSA-N	257.717	1.947	50	40	CDGB	
CCc1ccc2c(c1)/C(=N\NC(=O)C(C)C)C(=O)N2	20817901	HZQPIUXLEQVLOT-UHFFFAOYSA-N	259.309	1.677	50	40	CDGB	
COc1cc(/C=C(\C#N)C(N)=O)cc(Cl)c1O	42912929	QDRRNZFHUCHIJR-FARCUNLSSA-N	252.657	1.446	50	40	CDGB	
Cn1cccc1C(=O)N/N=C1/C(=O)Nc2ccccc21	61460094	GVQDBCFWJBGJKK-UHFFFAOYSA-N	268.276	1.111	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)CNC(=O)Cc2ccccc2)o1	2451511	XRPYNYUNUGJDPZ-VCHYOVAHSA-N	299.330	1.397	50	40	CDGB	
N#CCC(=O)N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O	509309	HOFHTCHLVPZERJ-WLRTZDKTSA-N	282.643	1.318	50	40	CDGB	
O=C1C=CC(=O)N1[C@@H](Br)CBr	1686677	MSMICEIEVVMVED-SCSAIBSYSA-N	282.919	1.027	50	40	CDGB	
NNC(=O)CCCNc1ccc(Br)cc1	2801995	IVGPSPYOVDAWOG-UHFFFAOYSA-N	272.146	1.631	50	40	CDGB	
Cn1cc(/C=C(\C#N)C(=O)NCc2ccccc2)cn1	24092181	ZXPJRAYQZAMLKJ-VGOFMYFVSA-N	266.304	1.643	50	40	CDGB	
CCC(=O)NNC(=S)Nc1ccc(F)cc1F	6396458	MQBQBMUKXVKEDD-UHFFFAOYSA-N	259.281	1.692	50	40	CDGB	
CCC/C=N/NC(=O)CCCC(=O)N/N=C/CCC	5455131	LCDIAKLPEVZUAN-WFYKWJGLSA-N	268.361	1.961	50	40	CDGB	
COc1cccc(C(=O)NNC(=S)NCC(C)C)c1	9304591	IEPFCSWVOCTJQV-UHFFFAOYSA-N	281.381	1.460	50	40	CDGB	
CC(C)CNC(=O)C(=O)N/N=C/c1ccc(F)cc1	32116921	MTDCQUFBLYFJFI-LZYBPNLTSA-N	265.288	1.048	50	40	CDGB	
O=C(O)c1cccc(NS(=O)(=O)CCCCl)c1	36881511	OMYMXKHBZWYBMF-UHFFFAOYSA-N	277.729	1.755	50	40	CDGB	
COCc1cc(/C=N/NC(=O)C(C)(C)O)ccc1OC	32578445	PUODRIJEGYAFIL-OVCLIPMQSA-N	280.324	1.063	50	40	CDGB	
COC(=O)[C@@H](CC(C)C)NC(=O)C(Cl)Cl	2989009	RXUPHGQTLLVVSW-ZCFIWIBFSA-N	256.129	1.494	50	40	CDGB	
O=C(Cc1ccccc1)N/N=C/c1cccc([N+](=O)[O-])c1O	3027165	OTNZRVZFUDVADD-MHWRWJLKSA-N	299.286	1.993	50	40	CDGB	
CC[C@@H](C)N(C(=O)CCl)[C@@H]1CCS(=O)(=O)C1	3369798	OYNIAFDLRPXDLT-RKDXNWHRSA-N	267.778	1.039	50	40	CDGB	
Cc1cc(Cl)ccc1OCn1ccc(C(=O)NN)n1	2535606	RDYDIRDZYHADEV-UHFFFAOYSA-N	280.715	1.485	50	40	CDGB	
CCN(CC)c1ccc(O)c(/C=N/NC(=O)OC)c1	4562250	JNSOYJZWYUDTFU-NTEUORMPSA-N	265.313	1.928	50	40	CDGB	
O=C(CC1CCCCC1)NNC(=O)c1cccc[n+]1[O-]	66790232	BEJSDEGAUAKQPH-UHFFFAOYSA-N	277.324	1.051	50	40	CDGB	
Cc1cccc(C(=O)N/N=C/c2cccnc2)c1O	5943062	UNRYTHDOIJPXGS-CXUHLZMHSA-N	255.277	1.860	50	40	CDGB	
CS(=O)(=O)[C@@H](Cl)[C@H](O)c1ccc(F)cc1	96518869	CALIUGOYYKFBTN-RKDXNWHRSA-N	252.694	1.469	50	40	CDGB	
Cc1cccc(C(=O)NNC(=O)COc2ccccc2)c1	146507	CMBCZVYXPACNCN-UHFFFAOYSA-N	284.315	1.835	50	40	CDGB	
CN(C)c1ccccc1C(=O)N/N=C/c1ccc(O)c(O)c1	1735416	SLEIQGIKJNAJQV-LICLKQGHSA-N	299.330	1.928	50	40	CDGB	
Cc1cc(/C=N/NC(=O)[C@@H](C)O)c(C)n1-c1ccccc1	58884492	HSVQJZWEHLCLLR-VGSSETLESA-N	285.347	1.925	50	40	CDGB	
COC(=O)C(Cl)(Cl)C[C@@H](Cl)c1nnn(C)n1	2306099	WFBCVRCSXRZSQP-SCSAIBSYSA-N	287.534	1.227	50	40	CDGB	
CC(C)(C)OC(=O)N1CCC[C@@H](CNC(=O)CCl)C1	79392452	HODLYENJCRMFNY-JTQLQIEISA-N	290.791	1.989	50	40	CDGB	
CC(=O)N(C[C@@H]1CCCCN1C(=O)CCl)C(C)C	79417085	CPKJUOSVZKZDEC-LBPRGKRZSA-N	274.792	1.863	50	40	CDGB	
COc1cc(Cl)c(Br)cc1C(=O)NN	45957446	FVDGVHDVWLRPTB-UHFFFAOYSA-N	279.521	1.715	50	40	CDGB	
O=C(N[C@H]1CCCN(C(=O)CCl)C1)c1ccsc1	91353408	HVAGRMQBCIQYKK-JTQLQIEISA-N	286.784	1.708	50	40	CDGB	
CN1CCN(c2ccc(NC(=O)CCl)cn2)CC1	20360385	HGNSZVWGEWKEJJ-UHFFFAOYSA-N	268.748	1.011	50	40	CDGB	
O=C(NNC(=O)C12CCC(CC1)C2)c1ccncc1	1464956	GQIKVMPZMQDVFB-UHFFFAOYSA-N	259.309	1.423	50	40	CDGB	
O=C(CC(=O)N/N=C/c1ccccc1)NCc1ccccc1	3057575	XVGLDJOVUOEWLS-CPNJWEJPSA-N	295.342	1.843	50	40	CDGB	
C[C@]12CC[C@H](C(=O)OC1=O)[C@@]2(C)CBr	8383115	XXLWKJYZTYWDNT-WHFVKQHSSA-N	261.115	1.887	50	40	CDGB	
O=C(NNC(=O)c1cccnc1)c1ccc(F)cc1	6221949	GBFHRIKAZPOFOC-UHFFFAOYSA-N	259.240	1.296	50	40	CDGB	
O=C(N/N=C/c1ccncc1)C(=O)Nc1ccccc1F	4499502	AQUMZKIOTNBMFU-RQZCQDPDSA-N	286.266	1.310	50	40	CDGB	
O=C(N/N=C1/C(O)=Nc2ccc(F)cc21)c1ccncc1	6672415	QZRVNZGGTGCJEN-UHFFFAOYSA-N	284.250	1.956	50	40	CDGB	
Cc1nccn1CC(=O)N/N=C\c1c[nH]c2ccccc12	73347866	BXIGELWZZXNISZ-NVMNQCDNSA-N	281.319	1.823	50	40	CDGB	
OB(O)c1cc(Br)c(Cl)c(F)c1F	642814810	YKDXSHZNLOMERW-UHFFFAOYSA-N	271.253	1.061	50	40	CDGB	
C[C@@H](Cl)C(Cl)(Cl)[C@@H](O)NC(=O)CCl	1576976	PZWKDMNIIKKGPY-NQXXGFSBSA-N	268.955	1.461	50	40	CDGB	
NNC(=O)/C(=C\c1cccs1)NC(=O)c1ccco1	510360	ZFEJAAWNTKJCQV-VQHVLOKHSA-N	277.305	1.102	50	40	CDGB	
CCCCN1C(=O)/C(=N\NC(N)=O)c2ccccc21	102432969	KHZMMOWSFFQGPY-PTNGSMBKSA-N	260.297	1.206	50	40	CDGB	
COCC(=O)NNC(=S)Nc1cc(Cl)ccc1C	6788831	CTIGNXOXLWFTSQ-UHFFFAOYSA-N	287.772	1.612	50	40	CDGB	
NNC(=O)CSCc1nc2ccccc2s1	36644007	PPFYQLSBPZAOGD-UHFFFAOYSA-N	253.352	1.519	50	40	CDGB	
N#C/C(=C/c1ccc(Br)cc1)C(=O)NC(N)=O	222258822	KQSWOZFQXYRTPY-YVMONPNESA-N	294.108	1.551	50	40	CDGB	
N#C/C(=C\c1cccn1-c1cccc([N+](=O)[O-])c1)C(N)=O	84243	OYYNUUBATBHEEZ-JXMROGBWSA-N	282.259	1.778	50	40	CDGB	
CCCCN1C(=O)/C(=C(\C#N)C(N)=O)c2ccccc21	3243627	WDZJTYHGYYRFOK-ACCUITESSA-N	269.304	1.596	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)C(=O)Nc2cccc(F)c2)o1	3153215	GXEOLIZTQJDEKD-LZYBPNLTSA-N	289.266	1.816	50	40	CDGB	
COC(=O)COc1ccc(/C=N\NC(=O)C(C)C)cc1	58883295	OOBBRCQFYBMPOD-NVNXTCNLSA-N	278.308	1.345	50	40	CDGB	
CCN1C(=O)/C(=N\NC(=O)c2cccnc2)c2ccccc21	18115262	QPTXXVQSJUIXHR-JXAWBTAJSA-N	294.314	1.582	50	40	CDGB	
C[C@@H](O)CCC(=O)NNC1=CC(=O)CC(C)(C)C1	13544238	MCQCYUGGVLLXFH-SECBINFHSA-N	254.330	1.041	50	40	CDGB	
C/C(=N\NC(=O)[C@@H](O)c1ccccc1)c1ccncc1	5893028	SWDLFJJOMJYITO-MPMPPSQCSA-N	269.304	1.655	50	40	CDGB	
CCOc1cc2c(cc1/C=N\NC(=O)CC#N)OCO2	409090060	QDYLZUGMZFRWEM-CHHVJCJISA-N	275.264	1.178	50	40	CDGB	
Cc1cc(/C=N/NC(=O)CO)c(C)n1-c1ccccc1	408829647	GALXMKGIXOYNPP-CXUHLZMHSA-N	271.320	1.537	50	40	CDGB	
O=C(NNc1ccccc1Cl)C1CCNCC1	228934260	OVILTDDTSMLHPZ-UHFFFAOYSA-N	253.733	1.783	50	40	CDGB	
O=C1Nc2ccccc2/C1=N/NC(=O)c1c[nH]c(=S)[nH]1	5731660	BTKDUZXJKKIGAA-UHFFFAOYSA-N	287.304	1.158	50	40	CDGB	
N[C@H](Cc1ccc(O)cc1)C(=O)N/N=C/c1ccccc1O	1576690	MEMVZMBZPLTQOI-YFEUJDIGSA-N	299.330	1.118	50	40	CDGB	
COC(=O)N/N=C/c1ccc(OC)c(OC)c1OC	2752202	BWGASLXSDXJRRN-NTUHNPAUSA-N	268.269	1.402	50	40	CDGB	
COc1ccc(/C=N/NC(=O)c2ccncc2)cc1C(=O)O	59484984	DCMGBQJFGKNMAG-RQZCQDPDSA-N	299.286	1.552	50	40	CDGB	
CNC(=O)/C(C#N)=C/c1cccn1-c1cccc(C(=O)O)c1	4675051	JIZOJCDBLUHGKK-FMIVXFBMSA-N	295.298	1.828	50	40	CDGB	
CC(C)N1C(=O)/C(=C(\C#N)C(N)=O)c2ccccc21	409145370	OTBWJWZIHSWWSY-ZRDIBKRKSA-N	255.277	1.204	50	40	CDGB	
C[C@H](Cl)C(=O)N1CCN(Cc2ccccc2)CC1	19803497	MYVCCLONWCATKA-LBPRGKRZSA-N	266.772	1.958	50	40	CDGB	
O=C(N/N=C\c1ccc([N+](=O)[O-])cc1)c1ccncc1	31629153	HLPMEKJZGSAPBE-DHDCSXOGSA-N	270.248	1.754	50	40	CDGB	
NNC(=O)c1nc(-c2cccc(C(F)(F)F)c2)no1	78404291	BLIOZENSYKVEDQ-UHFFFAOYSA-N	272.186	1.359	50	40	CDGB	
CN(C)c1ccc(/C=C(\C#N)C(N)=O)cc1Br	256659	YZJPFPYIEUYCKC-WEVVVXLNSA-N	294.152	1.907	50	40	CDGB	
CC(=O)NC1=NN(c2ccccc2)C(=O)[C@H]1Cl	5480935	XFKFXDVXTANMCK-VIFPVBQESA-N	251.673	1.090	50	40	CDGB	
O=C(CNC(=O)c1ccco1)N/N=C\c1cccs1	12730636	RECLUEGHOCOHBX-AUWJEWJLSA-N	277.305	1.221	50	40	CDGB	
CC[C@@H](C)NC(=O)C(=O)N/N=C/c1cccc(OC)c1	7785872	CPULRHYQVKJYCV-KXUVPBGPSA-N	277.324	1.060	50	40	CDGB	
Cc1cc(C)n(CC(=O)N/N=C/c2ccccn2)n1	531806	QSYOJJCJYBJQGC-OVCLIPMQSA-N	257.297	1.045	50	40	CDGB	
CCOC(=O)C1=C(CBr)C(C)(C)OC1=O	22114776	ZLRRMBMCNDBRAW-UHFFFAOYSA-N	277.114	1.576	50	40	CDGB	
CC[C@H](Br)C(=O)Nc1nnc(C)s1	4736556	PYFBRIXZARWTAJ-YFKPBYRVSA-N	264.148	1.959	50	40	CDGB	
CCCOc1ccccc1/C=C/C(=O)NNC(N)=S	62715103	JFRQJDMDLDMMNU-BQYQJAHWSA-N	279.365	1.353	50	40	CDGB	
Cc1cc(C(=O)NNC(=S)NCc2ccccc2)n[nH]1	8556274	WFSAIHJQJNZTHC-UHFFFAOYSA-N	289.364	1.027	50	40	CDGB	
Cc1csc(-n2c(C)cc(C(=O)NN)c2C)n1	223719375	OVSGEBVQZRNHDS-UHFFFAOYSA-N	250.327	1.463	50	40	CDGB	
O=C(CN1CCCCC1)N/N=C/c1ccccc1O	85846	IMFRHYUZWVZUAI-XNTDXEJSSA-N	261.325	1.328	50	40	CDGB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)Cl)cc1	11894991	LXXUQMYYLZNIFI-LLVKDONJSA-N	287.768	1.914	50	40	CDGB	
COC(=O)c1ccc(CBr)c(OC)n1	21987818	AAORRBUSFSJIDQ-UHFFFAOYSA-N	260.087	1.772	50	40	CDGB	
CC(C)c1ccc(OCC(=O)NN)c(Br)c1	586898	FKQGVAGEMMFEBL-UHFFFAOYSA-N	287.157	1.941	50	40	CDGB	
CCCC/C(C)=N\NC(=O)CC(=O)NCc1cccnc1	59461599	XSGNGWHMAJCLMI-PDGQHHTCSA-N	290.367	1.770	50	40	CDGB	
CCc1ccc(S(=O)(=O)NNC(=O)C(C)C)cc1	10023137	OUDNPPZCMUBCTM-UHFFFAOYSA-N	270.354	1.215	50	40	CDGB	
Cc1nn(C)c2sc(C(=O)NNc3ncccn3)cc12	44716866	CSEBBIAUGDDQKP-UHFFFAOYSA-N	288.336	1.490	50	40	CDGB	
CS/C(Nc1ccc(F)cc1F)=C(\C#N)C(N)=O	67172695	CNOSZTFMMVATBU-YRNVUSSQSA-N	269.276	1.960	50	40	CDGB	
Cc1cc2c(c(=O)n1C)[C@H](c1cccnc1)C(C#N)=C(N)O2	8656953	XUMCEOJHLOTYQC-CYBMUJFWSA-N	294.314	1.307	50	40	CDGB	
COC(OC)/C(=N/NC(N)=O)c1ccc(Cl)cc1	17322705	FJZUUAPEZFZEPB-NTEUORMPSA-N	271.704	1.331	50	40	CDGB	
Cc1cc(C)cc(NC(=O)C(=O)N/N=C/c2cccnc2)c1	8301053	UYXGZRZBPNQILE-VCHYOVAHSA-N	296.330	1.787	50	40	CDGB	
O=C(NNC(=S)N[C@@H]1C[C@H]2CC[C@H]1C2)c1ccco1	102589955	NAAFWEZZDVLPRM-LPEHRKFASA-N	279.365	1.577	50	40	CDGB	
NNC(=O)[C@H]1CCCN(Cc2ccc(Cl)cc2)C1	14628690	LMBDWMNZXDYEGW-NSHDSACASA-N	267.760	1.542	50	40	CDGB	
Cc1ccc(S(=O)(=O)NNC(=O)c2cccn2C)s1	9515827	FCWJBSCLMIMVTN-UHFFFAOYSA-N	299.377	1.018	50	40	CDGB	
NNC(=O)CCn1ccc(=O)c2ccc(C(F)(F)F)cc21	64873667	XBPJMKRDGRGLTJ-UHFFFAOYSA-N	299.252	1.400	50	40	CDGB	
FC(F)(F)CN1CCN(CCCBr)CC1	61941904	WIUGJBWADBBTHL-UHFFFAOYSA-N	289.139	1.951	50	40	CDGB	
O=C(CCl)N[C@H]1CCCN(c2nccs2)C1	43220344	CAJRIZXEJLTKQU-QMMMGPOBSA-N	259.762	1.467	50	40	CDGB	
CC1=C([N+](=O)[O-])C[P@@](=O)(OCCCl)/C1=N/O	97447411	VBERMBQSOOGWAC-MNDMWVCDSA-N	268.593	1.872	50	40	CDGB	
COc1cc(/C=N/N(CCC#N)C(C)=O)ccc1O	2774055	VEFSVCVVRASSJC-OQLLNIDSSA-N	261.281	1.497	50	40	CDGB	
O=C(N[C@@H](Cc1ccccc1)C(=O)O)C(Cl)Cl	1608649	DQUUPSCLZCPYKD-QMMMGPOBSA-N	276.119	1.602	50	40	CDGB	
CCOc1ccc(/C=N/NC(=O)C(=O)N[C@H](C)CC)cc1	7812299	YPRFCNYSDACJHR-HPUUJOOBSA-N	291.351	1.450	50	40	CDGB	
COC(=O)N/N=C(\CCC(=O)O)c1ccccc1	6126130	TZDVEXAZUKNUBN-JLHYYAGUSA-N	250.254	1.612	50	40	CDGB	
CC(C)(C)OC(=O)N1CCC[C@@H](NC(=O)CCl)C1	66323459	NTCQWFJLJHWSTO-SECBINFHSA-N	276.764	1.741	50	40	CDGB	
CC(C)C[C@H](NC(=O)NNc1ccccc1)C(=O)O	1638359	PWKHPBWPDHXHST-NSHDSACASA-N	265.313	1.812	50	40	CDGB	
COc1cccc(OCc2ccc(C(=O)NN)o2)c1	4294130	LYXCNESYJBSBFW-UHFFFAOYSA-N	262.265	1.471	50	40	CDGB	
CCC/C=N/N1C(N)=C(C#N)C(C#N)(C#N)[C@@H]1CCC	4763817	UEPQUXWWLGJRNX-QSEIOMAKSA-N	270.340	1.984	50	40	CDGB	
COCCNC(=O)/C(C#N)=C/c1cc2c(cc1C)OCO2	408809396	HMCDGDGWYHEOHY-WUXMJOGZSA-N	288.303	1.393	50	40	CDGB	
CC(=O)N/N=C/c1ccc(I)cc1	409021220	ZDYSGVALLDCVFI-IZZDOVSWSA-N	288.088	1.761	50	40	CDGB	
CC1(C)CC(=O)C(I)C(=O)C1	196740326	RLDGHTZAXQFMCE-UHFFFAOYSA-N	266.078	1.748	50	40	CDGB	
Br[C@@H]1[C@H]2[C@H]3C[C@@H]4[C@H]5[C@H]3[C@@H]1[C@H]([C@@H]42)C51OCCO1	252511495	HILLUENWWQLNLX-SHWKLKKOSA-N	283.165	1.881	50	40	CDGB	
COc1ccc(-c2ccc(/C=N/NC(N)=O)o2)cc1	272135	JTQKXGRZWWDBQW-OVCLIPMQSA-N	259.265	1.957	50	40	CDGB	
C/C(CC(C)C)=N/NC(=O)CNC(=O)c1ccccc1	17041640	VZBGJAMKRFFZIT-ATVHPVEESA-N	275.352	1.955	50	40	CDGB	
CCn1nc(C)c(/C=N/NC(=O)Cn2nccc2C)c1C	532326	WKRKVTRZEWABEG-OVCLIPMQSA-N	288.355	1.175	50	40	CDGB	
CC1=C[C@H]2[C@H]3C(=O)OC(=O)[C@@H]3[C@@H]1[C@H](Cc1ccccc1)N2C	104107178	QHUXJEMUHSAQQB-RFBLXINOSA-N	297.354	1.804	50	40	CDGB	
COCCOC(=O)/C(C#N)=C/c1ccc(O)c([N+](=O)[O-])c1	36092804	XQQRAFASKDRXIV-UXBLZVDNSA-N	292.247	1.397	50	40	CDGB	
Cc1n[nH]c2c1[C@@H](c1c(C)nn(C)c1C)C(C#N)=C(N)O2	13136876	JYPHNPFXQGPYOH-GFCCVEGCSA-N	284.323	1.287	50	40	CDGB	
CCS(=O)(=O)[C@@H](Cl)I	110763332	BAPLOPZSWOOJKM-VKHMYHEASA-N	268.503	1.379	50	40	CDGB	
O=C(N/N=C/c1ccccc1O)OCN1CCCCC1	22633396	JHQCZNHLBSNQSN-XNTDXEJSSA-N	277.324	1.896	50	40	CDGB	
CC(C)C(=O)NNC(=O)[C@H]1CC(=O)O[C@@H]1c1ccccc1	5501419	SAYUIERJOGUNEN-WCQYABFASA-N	290.319	1.094	50	40	CDGB	
O=S1(=O)C[C@H](Cl)[C@H](NCc2ccccc2Cl)C1	575421344	OUPCQMJWCGGSOL-WDEREUQCSA-N	294.203	1.834	50	40	CDGB	
BrCc1ccccc1B1OCCCO1	169808005	WMKRKJLHGIYASB-UHFFFAOYSA-N	254.920	1.714	50	40	CDGB	
Nc1nc(C(=O)N/N=C/c2c(O)ccc3ccccc23)n[nH]1	45333	NKCDIBDZEIYKAH-FRKPEAEDSA-N	296.290	1.010	50	40	CDGB	
CO[C@@H]1[C@H](OC)O[C@H](CCl)[C@H](Cl)[C@@H]1OC	5063249	YHIGKIZSRYUHDG-ZTKNNBQKSA-N	259.129	1.234	50	40	CDGB	
CCOC(=O)[C@@H](Br)C[n+]1ccc(C)cc1	70794	XDJCGZKGEBXFMZ-JTQLQIEISA-N	273.150	1.609	50	40	CDGB	
N/C(=N\OC(=O)CCl)c1ccc(Br)cc1	33581111	CWNFGOSNGCHJRD-UHFFFAOYSA-N	291.532	1.851	50	40	CDGB	
N#CC1=C(N)n2ncnc2N[C@H]1c1ccccc1Cl	18199153	LXUWHJKRCRYZHY-JTQLQIEISA-N	272.699	1.749	50	40	CDGB	
C/C(=N\NC(=O)C(N)=O)c1cccc(C(F)(F)F)c1	5785628	AJKCSDOFYGDCEO-OMCISZLKSA-N	273.214	1.031	50	40	CDGB	
NC(=O)[C@@H](NNC(=O)c1ccccc1)c1ccccc1	68366104	IZAVHLPZKCAFBJ-ZDUSSCGKSA-N	269.304	1.148	50	40	CDGB	
CC1(C)[C@H]2CCC(=O)[C@]1(CBr)OC2=O	217627288	QNSIJHILEUYGEO-WKEGUHRASA-N	261.115	1.682	50	40	CDGB	
NNC(=O)/C(=C/c1ccco1)NC(=O)c1ccccc1	4776689	CTORJSYGWMYYMT-XFXZXTDPSA-N	271.276	1.040	50	40	CDGB	
C/C(=N/NC(=O)c1ccncc1)c1ccccc1O	12362572	MAOCCGZSMYLPJX-YBEGLDIGSA-N	255.277	1.941	50	40	CDGB	
CCC(=O)NNC(=S)Nc1ccc(OC)c(OC)c1	6388704	HQUAQRLVGVREBK-UHFFFAOYSA-N	283.353	1.431	50	40	CDGB	
Cc1cc2ccccc2n1CC(=O)NNC(=O)c1ccc[nH]1	7257915	GAMMACYLYHYXCB-UHFFFAOYSA-N	296.330	1.739	50	40	CDGB	
O=C(N/N=C\c1ccc(N2CCOCC2)cc1)c1ccco1	135756909	QYOGYDUNWOIDBW-ATVHPVEESA-N	299.330	1.880	50	40	CDGB	
N#C/C(=C\N1CCOCC1)C(=O)NCCc1ccccc1	96343688	RPGVQIQSOMPXGB-FYWRMAATSA-N	285.347	1.085	50	40	CDGB	
Cc1nn(-c2ccccc2)c(C)c1-c1cc(C(=O)NN)[nH]n1	55541	GTZBBRHVXISVLT-UHFFFAOYSA-N	296.334	1.483	50	40	CDGB	
C#CCOc1ccc(Br)c(/C=N/NC(N)=O)c1	2764030	LTFLQBWICOBNFI-VGOFMYFVSA-N	296.124	1.463	50	40	CDGB	
CCOc1cc(/C=N\NC(=O)C(C)C)ccc1O	58885401	WEOOHWSJCAETRW-ZSOIEALJSA-N	250.298	1.897	50	40	CDGB	
C[C@H]1SC2=C(C#N)[C@@H](c3ccco3)C(C#N)=C(N)N2C1=O	2201868	WNUBFZRHICZGKP-HQJQHLMTSA-N	298.327	1.770	50	40	CDGB	
Cc1nc(S[C@H](C)C(=O)NNC(=O)CC(C)C)oc1C	69622311	UFLGXRXJRJWFDK-SNVBAGLBSA-N	299.396	1.966	50	40	CDGB	
CC(=O)N(C[C@H]1CCCN1C(=O)CCl)C(C)C	79417059	NHODENQQUUPUKR-LLVKDONJSA-N	260.765	1.473	50	40	CDGB	
COc1cccc(-c2cc3ncc(C(=O)NN)c(C)n3n2)c1	226107014	YANZFDNDCKGPRW-UHFFFAOYSA-N	297.318	1.317	50	40	CDGB	
CC(C)(C)[Si](C)(C)OC[C@@H]1OC=CC(=O)[C@@H]1O	195805027	BBVKFBLMSSGFOY-QWRGUYRKSA-N	258.390	1.851	50	40	CDGB	
NNC(=O)c1cccn1-c1ccccc1Br	223729843	PVSDHWKQIJHYQT-UHFFFAOYSA-N	280.125	1.843	50	40	CDGB	
C[C@@H]1C(=O)C[C@@H]2C(=O)OC(=O)[C@H]2[C@@H]1c1ccccc1	245230392	QNKUGOPKLQIBGU-RFUOJGKKSA-N	258.273	1.695	50	40	CDGB	
N#CC1=C(N)OC2=C(C(=O)OC2)[C@@H]1c1cccc(Cl)c1	5944273	QXEOMJATWHPASE-LLVKDONJSA-N	288.690	1.959	50	40	CDGB	
C[C@@H]1C[C@@H]1C(=O)NNC(=O)c1ccc(Br)cc1	17330728	HPAIGOCGEIBNLL-XCBNKYQSSA-N	297.152	1.866	50	40	CDGB	
CCOC(=O)/C(C#N)=C1\C(C(N)=O)=C(O)c2ccccc21	17952322	TYOPXEMVDQFTHZ-KHPPLWFESA-N	284.271	1.295	50	40	CDGB	
O=C(N/N=C/c1c(F)cccc1Cl)C(=O)N1CCCC1	4525707	JMJVBVCDGNTWON-LZYBPNLTSA-N	297.717	1.552	50	40	CDGB	
CCC[C@H](NC(C)=O)C(=O)NNC(=O)c1ccccc1C	40556108	ZFLCXYCHMUGBKS-ZDUSSCGKSA-N	291.351	1.061	50	40	CDGB	
C[C@@H]1Cc2cc(C(=O)CCl)ccc2N1S(C)(=O)=O	3440418	XMQKAOPPPSIZOK-MRVPVSSYSA-N	287.768	1.819	50	40	CDGB	
O=C1OC(=O)[C@@H]2[C@@H]3C=C[C@H](c4cccc([N+](=O)[O-])c43)[C@@H]12	101021392	GJFSSZJTVUJQDH-GAJNKVMBSA-N	271.228	1.661	50	40	CDGB	
Cc1cc(=O)n(CCCCBr)c(=O)n1C	2565609	NJAHBBATUVQKDC-UHFFFAOYSA-N	275.146	1.031	50	40	CDGB	
CCNC(=O)NNC(=O)c1cccc2ncccc12	65190292	XQQQQSCPRULGHY-UHFFFAOYSA-N	258.281	1.199	50	40	CDGB	
C[C@@H]1CCC/C(=N\NC(=O)CCn2cnc([N+](=O)[O-])n2)C1	6413111	RNALSLXZRNLDRU-QFPXSISXSA-N	294.315	1.259	50	40	CDGB	
COC(=O)CSC1=C(C#N)[C@@H](C)[C@H](C#N)C(O)=N1	4793742	BPALEUDCOJBWKA-BQBZGAKWSA-N	265.294	1.374	50	40	CDGB	
COCc1n[nH]c2c1[C@@H](c1ccncc1)C(C#N)=C(N)O2	4937500	RXFOPOKWJUUHQA-NSHDSACASA-N	283.291	1.169	50	40	CDGB	
CN(C)c1cccc(C(=O)NNC(=O)[C@H]2CC=CCC2)c1	17250499	QREXCJQLGNSPQZ-LBPRGKRZSA-N	287.363	1.870	50	40	CDGB	
NNC(=O)c1cnc2c(C(F)(F)F)cccc2c1N	40169753	CKTCZBHSBKIUJA-UHFFFAOYSA-N	270.214	1.439	50	40	CDGB	
Cc1cccc([C@H](O)[C@H](Br)S(C)(=O)=O)c1	96519048	HMCSGFRCLBATDS-VHSXEESVSA-N	293.182	1.794	50	40	CDGB	
CC1=C(C#N)C(=O)NC(=O)/C1=C\Nc1ccc(C(=O)O)cc1	16694092	AMSRKSBOVLQQKD-GHXNOFRVSA-N	297.270	1.177	50	40	CDGB	
O=C(N/N=C1\CCCC[C@H]1[N+](=O)[O-])c1ccncc1	5385069	NKXJPYXGDPYKMT-ZTMOJVSCSA-N	262.269	1.387	50	40	CDGB	
COC(=O)NN=C1C(C)(C)C(=NNC(=O)OC)C1(C)C	1627778	NOJBAENFVGZKHO-UHFFFAOYSA-N	284.316	1.476	50	40	CDGB	
O=C(CBr)OCc1ccc([N+](=O)[O-])o1	1693514	LQGRFYQHIQYYSA-UHFFFAOYSA-N	264.031	1.626	50	40	CDGB	
CC1(C)[C@H]2CC[C@]1(C(=O)NNc1ccccc1)C(=O)C2=O	100262005	ADFMRURSUCPWFR-MEDUHNTESA-N	286.331	1.704	50	40	CDGB	
NC(=O)CCN(Cc1ccccc1)C(=O)CCl	12505033	HTZRDTXZVGIYBX-UHFFFAOYSA-N	254.717	1.129	50	40	CDGB	
COc1ccc([C@H]2Nc3ncnn3C(N)=C2C#N)c(OC)c1	18199236	PIPNRBRNLIAADB-GFCCVEGCSA-N	298.306	1.113	50	40	CDGB	
COc1ccc([N+](=O)[O-])cc1NC(=O)CBr	5745161	JTMDQMVSNLXDSI-UHFFFAOYSA-N	289.085	1.937	50	40	CDGB	
CCc1cccc2c1NC(=O)/C2=N\NC(=O)C1CC1	223733844	HBMXJOASDAHFOP-UHFFFAOYSA-N	257.293	1.431	50	40	CDGB	
COCCNC(=O)C(=O)N/N=C\c1cccc2ccccc12	4611323	XEYCYOZOZLODQQ-WQRHYEAKSA-N	299.330	1.053	50	40	CDGB	
O=C(N/N=C/c1ccccn1)[C@@H](O)c1ccccc1	546558	MKHMXOHHUMKAJA-RKPNYOAGSA-N	255.277	1.265	50	40	CDGB	
COC(=O)N/N=C/c1cccc(/C=N/NC(=O)OC)c1	6674874	OUHPAWVOTDZPMS-FNCQTZNRSA-N	278.268	1.066	50	40	CDGB	
CC(=O)/C(C#N)=C1/NC(=O)[C@H](Cc2ccc(F)cc2)S1	16661277	JRFCSAZJRVWQNW-PBBNAPBQSA-N	290.319	1.924	50	40	CDGB	
CN(C)c1ccc(/C=N\NC(=O)c2cc[nH]n2)cc1	33325900	ZBSTTYHTRZMHPA-DHDCSXOGSA-N	257.297	1.240	50	40	CDGB	
COC(=O)N1C[C@H](Br)C(=O)C1(C)C	618255053	BRQBBSYRFFSEBG-YFKPBYRVSA-N	250.092	1.180	50	40	CDGB	
Cc1cccc(NCC(=O)N/N=C/c2ccc(O)cc2O)c1	353903	ASAOVQHDIBPAJZ-GIJQJNRQSA-N	299.330	1.968	50	40	CDGB	
COCCNC(=O)C(=O)N/N=C/c1cccc2ccccc12	3059915	XEYCYOZOZLODQQ-WOJGMQOQSA-N	299.330	1.053	50	40	CDGB	
Cc1ccccc1NCC(=O)N/N=C/c1ccccn1	482768	CRVLYWYBEJZZAD-VCHYOVAHSA-N	268.320	1.952	50	40	CDGB	
O=C(CCl)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)o1	9062435	SWUWEUJETIFYHU-UHFFFAOYSA-N	282.643	1.822	50	40	CDGB	
C[C@H](NC(=O)NNc1cccc([N+](=O)[O-])c1)[C@@H]1CCCO1	46971609	LKFOUZGYWZSAAO-CABZTGNLSA-N	294.311	1.788	50	40	CDGB	
COc1cc(/C=C(/C#N)C(=O)N(C)C)ccc1OC(C)=O	59334376	XMXKQWWVYFMZDI-GHXNOFRVSA-N	288.303	1.616	50	40	CDGB	
O[C@@H]1[C@H]2[C@H]3[C@@H]4[C@H]5C[C@@H]3[C@@H]1[C@@H]5[C@H]2[C@@H]4I	100938889	RXTXQWBRGIFYJK-VKWFBKBISA-N	288.128	1.539	50	40	CDGB	
O=C(CC1CCCCC1)NNC(=S)NC[C@@H]1CCCO1	6644860	ILAYNRSUPQJVHM-LBPRGKRZSA-N	299.440	1.631	50	40	CDGB	
O=C(CCl)N1CCN(Cc2ccccc2)CC1=O	257259352	KXYCQOQUYOGDBP-UHFFFAOYSA-N	266.728	1.096	50	40	CDGB	
O=C(NNC1=C(C(=O)C(F)(F)F)CCC1)C1CC1	5027599	DINOORVLFVFQLV-UHFFFAOYSA-N	262.231	1.587	50	40	CDGB	
COCCCNC(=O)/C(C#N)=C/c1ccc(F)cc1	2682456	JMMAPODVTXCPNJ-FMIVXFBMSA-N	262.284	1.885	50	40	CDGB	
NS(=O)(=O)c1ccc(NC(=O)CCCCl)cc1	1764033	LGIOYRDLFLYCET-UHFFFAOYSA-N	276.745	1.292	50	40	CDGB	
COC(=O)N/N=C/c1ccc(OCC#N)c(OC)c1	3574897	JHABRCRYVIWBSY-RIYZIHGNSA-N	263.253	1.287	50	40	CDGB	
CCOC(=O)c1ccc(NC(=O)C(=O)NN=C(C)C)cc1	59434192	JWRYJZFOYBFAIG-UHFFFAOYSA-N	291.307	1.314	50	40	CDGB	
CCOc1c(Br)cc(C(=O)NN)cc1OC	3324536	RETCMHBSMJEING-UHFFFAOYSA-N	289.129	1.460	50	40	CDGB	
CC(C)CCNC(=O)C1CCN(C(=O)CCl)CC1	58033239	USYXQUYXFYMEJP-UHFFFAOYSA-N	274.792	1.626	50	40	CDGB	in-vitro
CC[C@@H](CCC(=O)NNC(=O)c1ccc(O)cc1)C(=O)O	2376158	VFPGIKICUAKOIQ-VIFPVBQESA-N	294.307	1.044	50	40	CDGB	
COc1ccc(C(=O)NNC(=O)c2ccccc2)cc1F	17171000	MKUZVSVUJOVIPH-UHFFFAOYSA-N	288.278	1.909	50	40	CDGB	
O=C(CCc1ccccc1O)NNC(=O)c1cccs1	9476888	USGKMDNYBSCNPH-UHFFFAOYSA-N	290.344	1.848	50	40	CDGB	
Nc1ncnc2c1[C@@H](I)N=N2	72187982	VTOKBIDGOAGKEO-VKHMYHEASA-N	261.026	1.590	50	40	CDGB	
CC(C)Cn1c(CCl)cnc1S(C)(=O)=O	47219280	IYKFEUBODAFROY-UHFFFAOYSA-N	250.751	1.681	50	40	CDGB	
CCS(=O)(=O)C1(c2noc(CCl)n2)CC1	96531954	QJMKCHKMDADZDY-UHFFFAOYSA-N	250.707	1.232	50	40	CDGB	
COC(=O)C1=C(CCl)NC(=O)N[C@H]1c1cccc(O)c1	96515889	XAYHFGBPBJXSDW-NSHDSACASA-N	296.710	1.412	50	40	CDGB	
O=C(NNc1cnccn1)Nc1cccc([N+](=O)[O-])c1	32779545	WQTYQEJLXVKQAT-UHFFFAOYSA-N	274.240	1.533	50	40	CDGB	
Cc1ccc(NCC(=O)N/N=C/c2cccn2C)cc1	541442	AKRBSJVEQVHGJV-LICLKQGHSA-N	270.336	1.896	50	40	CDGB	
COc1ccc(CCNC(=O)[C@H](C)Cl)cc1OC	3102308	MMWIZVNHBDQQKM-VIFPVBQESA-N	271.744	1.990	50	40	CDGB	
C/C(N)=C(\C#N)C(=O)COC(=O)c1c(F)cccc1Cl	103074874	WFKJPWIMVFZENV-FPLPWBNLSA-N	296.685	1.961	50	40	CDGB	
NNC(=O)[C@H]1Cc2ccccc2CN1Cc1ccccc1	47843793	MTDRXNJHYAJIQZ-MRXNPFEDSA-N	281.359	1.603	50	40	CDGB	in-vitro
COC(=O)C1=C(CCl)NC(=O)N[C@H]1c1ccccc1	6664584	UEYQRKBIBOUWPL-NSHDSACASA-N	280.711	1.706	50	40	CDGB	
C[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NN	4834029	GYZNQFXBIJEFOY-SECBINFHSA-N	263.341	1.092	50	40	CDGB	
COC(=O)CSC1=C(C#N)[C@H](c2ccco2)CC(=O)N1	409142613	KZUMCHINUBHSDZ-MRVPVSSYSA-N	292.316	1.524	50	40	CDGB	
COC(=O)NNc1c(C)n(C)n(-c2ccccc2)c1=O	514278471	HOCZWJUYDGLVNU-UHFFFAOYSA-N	276.296	1.167	50	40	CDGB	
CCS(=O)(=O)[C@@H](Br)C(=O)C(C)(C)C	96517898	VUZUKRASRJUSJL-SSDOTTSWSA-N	271.176	1.757	50	40	CDGB	
OB(O)c1cc(Cl)c(Cl)cc1C(F)(F)F	382673282	FSSXKLWMZSVERL-UHFFFAOYSA-N	258.819	1.692	50	40	CDGB	
COc1ccccc1/C=N/NC(=O)c1sc(N)nc1C	13212485	CABGBUWUYIFTPA-VIZOYTHASA-N	290.348	1.806	50	40	CDGB	
C/C(=N\NC(N)=O)[C@@]1(C)CC[C@H](C(=O)O)C1(C)C	4701371	ZZTACNZCEKYVJI-ZLSUMSHXSA-N	255.318	1.558	50	40	CDGB	
COc1ccc(CC(=O)NNC(=O)C2CCCCC2)cc1	578836	OUOPXOHVLAEBLB-UHFFFAOYSA-N	290.363	1.965	50	40	CDGB	
CC(C)NC(=O)CC(=O)N/N=C/c1cccc(Cl)c1	59515975	JEDKHZCWZCYGRQ-OVCLIPMQSA-N	281.743	1.705	50	40	CDGB	
COCCNC(=O)/C(C#N)=C/c1cccc2[nH]ccc12	49545300	HAKJDQBPYRXAPZ-FMIVXFBMSA-N	269.304	1.837	50	40	CDGB	
O=C(NNC(=O)N1CCSCC1)c1ccccc1	78493477	FQAXZBQQTVINLI-UHFFFAOYSA-N	265.338	1.090	50	40	CDGB	
O=C(CCl)NC[C@@H]1CCN(Cc2ccccc2)C1	79393657	NKOWSGXNYJZBTF-ZDUSSCGKSA-N	266.772	1.864	50	40	CDGB	
CS(=O)(=O)[C@@H](Cl)C(=O)c1ccc([N+](=O)[O-])cc1	96517754	VQGAKHKWMKHVGP-SECBINFHSA-N	277.685	1.387	50	40	CDGB	
NC(=O)NCCCCC(=O)NNc1ccc(F)cc1	47830301	DKQGVUCYABYTEC-UHFFFAOYSA-N	268.292	1.107	50	40	CDGB	
Cc1ccc(O)c(/C=N/NC(=O)CN2CCCC2)c1	27871	ZYSOGIFZWJBGLI-OQLLNIDSSA-N	261.325	1.247	50	40	CDGB	
O=C(C[n+]1ccccc1)N/N=C/c1ccccc1[N+](=O)[O-]	3192380	MVZJRUTVIFNMED-XNTDXEJSSA-O	285.283	1.033	50	40	CDGB	
CN(C)/C=N/NC(=O)C(O)(c1ccccc1)c1ccccc1	17002934	BHRIHGOORVXPBZ-QGOAFFKASA-N	297.358	1.544	50	40	CDGB	
CC(C)CNC(=O)C(=O)N/N=C/c1ccc(Cl)cc1	4523732	PMFRVACIEJOBKD-LZYBPNLTSA-N	281.743	1.562	50	40	CDGB	
CC1=C(C#N)[C@@](NC(=O)CC(C)C)(C(F)(F)F)C(=O)N1	4653810	PUBPWRSHZZVWSJ-NSHDSACASA-N	289.257	1.377	50	40	CDGB	
C/C(=N/NC(=O)CNC(=O)c1ccccn1)c1ccccc1	4808029	AFWZHQSCLWPLKB-UNOMPAQXSA-N	296.330	1.352	50	40	CDGB	
COc1ccccc1C(=O)NNC(=O)c1cccc(F)c1	290220	SSFQMWIHCKSZIN-UHFFFAOYSA-N	288.278	1.909	50	40	CDGB	
O=C1NCCC[C@@H]1C(=O)N/N=C/c1cccc(Cl)c1	552837	UNJXFXGKEHABCN-AXLKIAQESA-N	279.727	1.316	50	40	CDGB	
O=C(NNC(=S)N[C@@H]1C[C@@H]2CC[C@@H]1C2)C1CC1	102972115	XQUROYHWSMXHQH-SZEHBUNVSA-N	253.371	1.080	50	40	CDGB	
N#CC1(C(=O)NNC(=O)c2cccs2)CCCCC1	57382065	WJEOFMQPFLMWGO-UHFFFAOYSA-N	277.349	1.983	50	40	CDGB	
C[C@@H]1C(=O)C[C@H]2C(=O)OC(=O)[C@@H]2[C@H]1c1ccccc1	100525735	QNKUGOPKLQIBGU-DXLKZPDWSA-N	258.273	1.695	50	40	CDGB	
Cc1ccc(/C=C(/C#N)C(=O)NC(N)=O)cc1[N+](=O)[O-]	409231253	IUHWSUGUSFBIKT-WTKPLQERSA-N	274.236	1.005	50	40	CDGB	
O=C(NNc1ccc(F)cc1F)c1cnccn1	7781581	XDDVQSQVPJJDHE-UHFFFAOYSA-N	250.208	1.512	50	40	CDGB	
Cc1cccc(C(=O)NNC(=O)c2ccco2)c1C	9376400	LZVPOMPEMPDSOV-UHFFFAOYSA-N	258.277	1.971	50	40	CDGB	
O=C(/C=C/c1ccccc1F)NNC(=O)c1ccncc1	13016269	GCPISRHWJMFPAA-AATRIKPKSA-N	285.278	1.695	50	40	CDGB	
CC(C)CN1C(=O)/C(=N\C(=O)NN)c2ccccc21	15007610	KLRBVMAHTLUUFN-PTNGSMBKSA-N	260.297	1.062	50	40	CDGB	
COC(=O)NNC(=O)c1ccc(Cl)cc1Cl	54687	MNUSRYPTWRJWQL-UHFFFAOYSA-N	263.080	1.994	50	40	CDGB	
COc1ccc([C@H]2C(N)=C(C#N)Oc3[nH]nc(C)c32)cc1	42468	SGWZDXZVMFSARY-CYBMUJFWSA-N	282.303	1.945	50	40	CDGB	
CO[C@H](C(=O)N/N=C/c1cccnc1)c1ccccc1	59502271	RKWMWXKNUVKTNW-MPMPPSQCSA-N	269.304	1.919	50	40	CDGB	
CCOC(=O)/C(C#N)=C/c1ccc(O)c([N+](=O)[O-])c1	35327861	GABFKJWWYUXOEY-WEVVVXLNSA-N	262.221	1.770	50	40	CDGB	
O=C(NNC(=O)C1CCCC1)c1ccc2c(c1)OCO2	8272992	GJRSAZOGLDETMM-UHFFFAOYSA-N	276.292	1.367	50	40	CDGB	
CCOc1ncccc1C(=O)NNC(=O)c1ccc(C)cc1	9050258	RXHGQTPVSJZFEJ-UHFFFAOYSA-N	299.330	1.864	50	40	CDGB	
C/C(=N\NC(=O)[C@@H]1COc2ccccc2O1)c1ccccn1	5164177	GMKYOCDOZCEJTE-LZNAANCOSA-N	297.314	1.762	50	40	CDGB	
COc1cccc(C(=O)N/N=C\c2ccc(O)cc2O)c1	408721305	OHSSZWLXOSPCMR-SXGWCWSVSA-N	286.287	1.870	50	40	CDGB	
CS(=O)(=O)[C@H](Br)[C@@H](O)c1ccccc1F	96519034	JUFSMFYTJMNOLJ-IUCAKERBSA-N	297.145	1.625	50	40	CDGB	
CC1=C(C)[C@@](C#N)(C(=O)CBr)C(=N)O1	5084626	RSPPFWUWXCEECN-VIFPVBQESA-N	257.087	1.762	50	40	CDGB	
O=S1(=O)C[C@H]2SSN(c3ccccc3)[C@@H]2C1	16488912	KSADJZVJFLXIKO-NXEZZACHSA-N	273.404	1.969	50	40	CDGB	
CC1=CCCC(C)(C)[C@@H]1/C=C(\C#N)C(=O)N=C(N)N	17061499	ASCXZJSROZITMQ-PFEDMVJOSA-N	260.341	1.619	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)[C@@H](O)c2ccccc2)c(O)c1	59714	LWZMUIZEIKRGBV-ADFUCPMPSA-N	284.315	1.884	50	40	CDGB	
Cc1occc1C(=O)N/N=C1/C(=O)N(C)c2ccccc21	101731265	QDZYXBYFXXIABC-DTQAZKPQSA-N	283.287	1.699	50	40	CDGB	
CCCCCC(=O)NNS(=O)(=O)c1ccccc1	2729506	XNQPEUHWERXGPA-UHFFFAOYSA-N	270.354	1.576	50	40	CDGB	
Cc1c(/C=N/NC(N)=O)c(C)c([N+](=O)[O-])c(C)c1[N+](=O)[O-]	2843424	AKRIRZXMFCFLIQ-YIXHJXPBSA-N	295.255	1.430	50	40	CDGB	
CCN1CCC(=NNC(=O)c2ccc([N+](=O)[O-])cc2)CC1	55072134	OFXBVYRWAKCNFP-UHFFFAOYSA-N	290.323	1.796	50	40	CDGB	
CC(=O)NNC(=S)Nc1ccc(Br)cc1	6317928	QYFSQKZQXVHFNY-UHFFFAOYSA-N	288.170	1.787	50	40	CDGB	
CC(C)C(=O)NNC(=O)c1cncc(Br)c1	6602933	QNRMUGXBVPJENS-UHFFFAOYSA-N	286.129	1.261	50	40	CDGB	
Cc1cccc([C@@H](O)[C@H](Br)S(C)(=O)=O)c1	96519049	HMCSGFRCLBATDS-NXEZZACHSA-N	293.182	1.794	50	40	CDGB	
Cc1nc2ccccn2c1C(=O)N/N=C/c1cccnc1	208636	YCRHSKCKNLVLKF-LICLKQGHSA-N	279.303	1.802	50	40	CDGB	
N#Cc1ccc(/C=N/NC(=O)[C@@H](O)c2ccccc2)cc1	487382	CQHGXBCIJFIFCK-LZNAANCOSA-N	279.299	1.742	50	40	CDGB	
N#CC1=C(N2CCOCC2)N[C@H]2CCCC[C@@H]2[C@@H]1C#N	78550037	MEQGGQOOMMXKIS-DYEKYZERSA-N	272.352	1.356	50	40	CDGB	
O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1ccn[nH]1	247405	UKXCCQWZCROMGY-NTUHNPAUSA-N	259.225	1.082	50	40	CDGB	
C[C@@H](Cl)C(=O)Nc1ccc(-n2cccn2)nc1	37006076	BRLBGMOGFNWZDK-MRVPVSSYSA-N	250.689	1.833	50	40	CDGB	
COCCNC(=O)/C(C#N)=C/c1cccc(OC)c1	6638520	RQPPSDGLGQMHCH-XYOKQWHBSA-N	260.293	1.365	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)CC2(C)OCCO2)o1	4524176	JDYHVKRHOABXKG-MDWZMJQESA-N	252.270	1.191	50	40	CDGB	
C[C@@H]1C(=O)C[C@@H]2C(=O)OC(=O)[C@@H]2[C@H]1c1ccccc1	245230390	QNKUGOPKLQIBGU-LGOOBZPGSA-N	258.273	1.695	50	40	CDGB	
C/C(CC(=O)NC1CCCCC1)=N\NC(=O)[C@H]1CCCO1	101543807	XOHUBYATQMIGNI-VVBXCHJUSA-N	295.383	1.497	50	40	CDGB	
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCCCl	2181502	ONAOFVKFRWVEGT-VIFPVBQESA-N	276.764	1.741	50	40	CDGB	
CCOC(=O)NNS(=O)(=O)c1ccc2ccccc2c1	12784581	MYFAHRYPFAQCMK-UHFFFAOYSA-N	294.332	1.779	50	40	CDGB	
O=C(NCCCCl)c1c(O)c2c([nH]c1=O)CCCC2	9041990	CJROHUILUDPQQP-UHFFFAOYSA-N	284.743	1.318	50	40	CDGB	
COCC(=O)OCC(=O)C(C#N)=C1Nc2ccccc2N1	6497774	YZBXGQJQQWBHIK-UHFFFAOYSA-N	287.275	1.018	50	40	CDGB	
COc1ccc(/C=N\NC(=O)c2ccncc2)cc1O	31720649	YWQQOMZWDINTLN-SXGWCWSVSA-N	271.276	1.560	50	40	CDGB	
CC1(C)COc2ccc(/C=C(\C#N)C(N)=O)cc2OC1	225369405	GJKQTCARDGCGFM-VZUCSPMQSA-N	272.304	1.876	50	40	CDGB	
O=C(O)/C=C/C(=O)NNC(=O)CCC1CCCCC1	2789391	KQXPDJRWPNPZHO-CMDGGOBGSA-N	268.313	1.135	50	40	CDGB	
COc1ccc([C@@H]2NC[C@H](CCl)O2)c(OC)c1	20255318	CQHZVDXJJIDZJS-JOYOIKCWSA-N	257.717	1.930	50	40	CDGB	
C[C@@H](Oc1ccccc1)C(=O)NNC(=O)c1cccs1	198529	JJTKYLAEAMWEJS-SNVBAGLBSA-N	290.344	1.977	50	40	CDGB	
C[C@@H]1CN[P@](=O)(N(CCCl)CCCl)O1	1715263	QOFSLGSIIWFEPT-NXSYQRQQSA-N	261.089	1.882	50	40	CDGB	
O=C(N/N=C/c1ccc2c(c1)OCCO2)c1ccc(O)cc1	3037993	TZARBGQMUQMXEK-LICLKQGHSA-N	298.298	1.927	50	40	CDGB	
CN(C)/C=C(\C#N)C=C1C(=O)c2ccccc2C1=O	3173249	CTPQXSCZVZJNHI-KTKRTIGZSA-N	252.273	1.961	50	40	CDGB	
O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)C1CC1	3475116	RZVUUUBYCOZBOZ-WLRTZDKTSA-N	277.236	1.184	50	40	CDGB	
Cc1cc(/C=N/NC(N)=O)c(C)n1-c1ccccn1	409247211	CMINUOIIVHOCLA-LZYBPNLTSA-N	257.297	1.491	50	40	CDGB	
COc1ccc(/C=C\C=N\C(C#N)=C(\N)C#N)cc1	33678846	DYOZTESMEPQUOP-SPPNNDKQSA-N	252.277	1.997	50	40	CDGB	
CCOC(=O)c1c(C)oc(=O)n1CCBr	238299849	CNYPMGXAFRVKHU-UHFFFAOYSA-N	278.102	1.321	50	40	CDGB	
C/C(=N\NC(=O)Cn1nnc2ccccc21)c1ccco1	4855079	QUEPQXUWWRYJLF-XNTDXEJSSA-N	283.291	1.565	50	40	CDGB	
CC[C@@H](C)NC(=O)C(=O)N/N=C/c1ccccc1F	408969321	LRRFBLIKTSBJKN-KOLYXTFFSA-N	265.288	1.191	50	40	CDGB	
CS(=O)(=O)c1cc(C(=O)CBr)ccc1F	169807138	YWABFWJNDPBLNL-UHFFFAOYSA-N	295.129	1.807	50	40	CDGB	
CCOC(=O)[C@H](Cl)NNc1ccccc1[N+](=O)[O-]	5592285	NIZUKZOCFHNGKZ-SECBINFHSA-N	273.676	1.639	50	40	CDGB	
COc1cc(/C(C)=N/NC(N)=O)cc(OC)c1OC	5480033	UWSGZGJBPDVPRT-VGOFMYFVSA-N	267.285	1.105	50	40	CDGB	
O=C(NNC(=O)c1ccccc1[N+](=O)[O-])c1cccnc1	12021553	GVGDBBORQMHOFX-UHFFFAOYSA-N	286.247	1.065	50	40	CDGB	
C[C@H](Cl)C(=O)NCCC(=O)Nc1ccccc1	8732998	AKCNKTLCVGTIDJ-VIFPVBQESA-N	254.717	1.759	50	40	CDGB	
Cc1cc(C(=O)N/N=C2/CC(=O)CC(C)(C)C2)n[nH]1	100557392	VTUWAQJCENPLAI-DHDCSXOGSA-N	262.313	1.583	50	40	CDGB	
Cc1c(/C=N/NC(=O)c2c[nH]c3ccccc23)cnn1C	372595	IJFFLRFIOGPGDW-REZTVBANSA-N	281.319	1.974	50	40	CDGB	
CCCc1nn(C)c2c1[C@H](c1cccnc1)C(C#N)=C(N)O2	499666	KKZQRBZELQKYJB-CYBMUJFWSA-N	295.346	1.986	50	40	CDGB	
COc1ccc(/C=N\NC(=O)c2ccco2)cc1[N+](=O)[O-]	58885294	QXAGOTHHQFTYJW-ZSOIEALJSA-N	289.247	1.960	50	40	CDGB	
CCOC(=O)/C(C#N)=C/N[C@@H]1COc2ccccc21	58469011	SZIXJETXCNGSGY-ZJNQMXKESA-N	258.277	1.680	50	40	CDGB	
Cc1nc2c(cc1C(=O)NNC(=O)C(C)C)c(C)nn2C	29006191	ZVBFDLMXRSBRDJ-UHFFFAOYSA-N	289.339	1.002	50	40	CDGB	
Cc1cc(C(=O)NNC(=O)/C=C/c2cnn(C)c2)c(C)o1	14187624	MXHJRWLVZRIJDC-SNAWJCMRSA-N	288.307	1.104	50	40	CDGB	
COC(=O)c1ccc2c(c1)N(C(=O)CCl)C(=O)C2	85577605	XTJVECSKUSTBFN-UHFFFAOYSA-N	267.668	1.128	50	40	CDGB	in-vitro
COc1ccc(C(=O)NN)cc1COCC(C)C	224444575	GKEHJKQFOIRHHA-UHFFFAOYSA-N	252.314	1.471	50	40	CDGB	
O=S1(=O)C[C@H](Cl)[C@H](NCc2cccc(F)c2)C1	575423055	XTZMDRJUWPFKGX-WDEREUQCSA-N	277.748	1.320	50	40	CDGB	
COc1ccccc1/C=C(\C#N)C(=O)N1CCOCC1	5662074	HDFAQGBTMBJXMO-JLHYYAGUSA-N	272.304	1.461	50	40	CDGB	
O=C(C[n+]1ccccc1)N/N=C/c1cccc([N+](=O)[O-])c1	1754234	RRQAPCJNZLITJQ-XNTDXEJSSA-O	285.283	1.033	50	40	CDGB	
Cc1cc(C)n2ncc(C(=O)NNC(=O)CC(C)C)c2n1	32795784	RBXJXCWWRJTHFL-UHFFFAOYSA-N	289.339	1.153	50	40	CDGB	
CCOC(=O)[C@@H](F)[C@H](Br)C(=O)OCC	1556681	GGXJBZZXMDFAST-WDSKDSINSA-N	271.082	1.214	50	40	CDGB	
COCCNC(=O)/C(C#N)=C/c1ccccc1OC	20786986	ZAFGCWNDSQKEAM-FMIVXFBMSA-N	260.293	1.365	50	40	CDGB	
CC[C@@H](CCC(=O)NNC(=O)Cc1ccccc1)C(=O)O	26808089	AOFXCMKMUUTDQY-LBPRGKRZSA-N	292.335	1.268	50	40	CDGB	
COc1ccc(C(=O)NN(C)c2ccccc2)cn1	14022519	AIRIGQGVZUZAKV-UHFFFAOYSA-N	257.293	1.871	50	40	CDGB	
CCOC(=O)CN/C=C(\C#N)c1ccc(OC)cc1	85398440	SUOXGWYGIKGJQB-FMIVXFBMSA-N	260.293	1.712	50	40	CDGB	
COc1cccc(Nc2nc(CC(=O)NN)cs2)c1	223451067	ICPMRQFAYYUUFE-UHFFFAOYSA-N	278.337	1.428	50	40	CDGB	
O=C1Nc2ccccc2/C1=N\NC(=O)C(F)(F)F	17126347	JMVRJQCUPFUDPV-UHFFFAOYSA-N	257.171	1.021	50	40	CDGB	
CO[C@@H]1O[C@H]([C@H](C)Br)[C@H]2OC(C)(C)O[C@@H]21	5663712	KXFFBWOKIAEKJV-JTPBWFLFSA-N	281.146	1.661	50	40	CDGB	
C[C@@]1(Br)CCS(=O)(=O)[C@H]1Br	3865764	VFLLUBBHJXSHEI-RFZPGFLSSA-N	291.992	1.680	50	40	CDGB	
Cc1cccc(/C=N/NC(=O)Cn2nc(C)cc2C)c1	8513241	YVERADHMQNIKSV-CXUHLZMHSA-N	270.336	1.959	50	40	CDGB	
CS(=O)(=O)[C@@H](Cl)[C@@H](O)c1cccc(F)c1	96518879	FGHMJTMMUAENST-DTWKUNHWSA-N	252.694	1.469	50	40	CDGB	
COCCCNC(=O)/C(C#N)=C/c1cc(C)[nH]c1C	5018148	BTWHHJGMIISKJM-MDWZMJQESA-N	261.325	1.691	50	40	CDGB	
COc1ccc(/C=N/NC(=O)C[n+]2ccccc2)cc1	1754237	MTYFENXAEWCUGV-LFIBNONCSA-O	270.312	1.133	50	40	CDGB	
NNC(=S)NNC(=O)Nc1ccccc1C(F)(F)F	3086221	DLRZIJFVXZIBEA-UHFFFAOYSA-N	293.274	1.080	50	40	CDGB	
NC(=O)c1oc2ccccc2c1NC(=O)CCl	550017	JGIYBKFOIUVCQB-UHFFFAOYSA-N	252.657	1.709	50	40	CDGB	
CC1(C)[C@]2(C=O)CC[C@]1(C(=O)O)[C@@H]2Br	103708550	FRNJPALZSHXLCO-WHFVKQHSSA-N	261.115	1.840	50	40	CDGB	
CC1(C)C(=O)N[C@H]2CCCC[C@@H]2N1C(=O)CCl	873722	ATSKZXJJPRDUNH-IUCAKERBSA-N	258.749	1.273	50	40	CDGB	
C/C(N)=C(\C#N)C(=O)CSc1nnc(NC(C)C)s1	104453493	WJBYGGDOKGQTQJ-FPLPWBNLSA-N	297.409	1.776	50	40	CDGB	
Cc1cc(C(=O)NNC(=O)Nc2nccs2)c(C)o1	42755578	HJRKCGDJUOPHCA-UHFFFAOYSA-N	280.309	1.819	50	40	CDGB	
NC(=O)N/N=C/c1cc([N+](=O)[O-])c(Cl)cc1Cl	409214467	XQWCBENUAASNKG-KGVSQERTSA-N	277.067	1.904	50	40	CDGB	
CCNC(=S)NNC(=O)CCC1CCCCC1	5979481	OYCYPOUIMUOEAI-UHFFFAOYSA-N	257.403	1.862	50	40	CDGB	
CCOC(=O)[C@@H](/C=N/NC(N)=O)Cc1ccccc1	4266183	MMBJDIQUAKLQAG-BTAWCLGRSA-N	263.297	1.063	50	40	CDGB	
CCOc1ccccc1/C=N/NC(=O)C[n+]1ccccc1	2705151	OIPZERKIKAIKPJ-SFQUDFHCSA-O	284.339	1.523	50	40	CDGB	
O=C(C[n+]1ccccc1)N/N=C1/CCc2ccccc21	5583125	PDBPUIDTKNDHRY-ICFOKQHNSA-O	266.324	1.441	50	40	CDGB	
N#CCC(=O)N/N=C/c1cccc(Br)c1	59531	RMPNRJWRCOASGO-NTUHNPAUSA-N	266.098	1.813	50	40	CDGB	
O=S(=O)(c1ccccc1)[C@H](Cl)CN1CCOCC1	20365767	JFTIRFXJTUAUCM-LBPRGKRZSA-N	289.784	1.357	50	40	CDGB	
C[C@](Br)(C(=O)O)[C@H](Br)C(=O)O	1621866	FSWZFIMNUMKNEU-DUZGATOHSA-N	289.907	1.073	50	40	CDGB	in-vitro
C[C@@]12C[C@H]3C[C@@H]1[C@H](OC2=O)[C@@H]3I	3897347	YECMDBLKIWRHSW-QULHBXTKSA-N	278.089	1.762	50	40	CDGB	
COc1cc(OC)c(/C=N/NC(N)=O)cc1Cl	6627386	CXELDQXDGOEXLH-WLRTZDKTSA-N	257.677	1.359	50	40	CDGB	
O=C(N/N=C1\C[C@H]2C=CC[C@@H]12)c1cc(O)ccc1O	16989738	XJROIBBSHMZEKX-YTIIOJNOSA-N	258.277	1.780	50	40	CDGB	
COc1ccc(/C=N/NC(=O)c2cccnc2)cc1C(=O)O	59484983	TTZYBDYDSZDJIT-CAOOACKPSA-N	299.286	1.552	50	40	CDGB	
O=C(N/N=C/c1cccc(Cl)c1)C(=O)NC1CCCC1	59515987	VMXUPOWXPQNZDK-CXUHLZMHSA-N	293.754	1.849	50	40	CDGB	
CCNC(=S)NNC(=O)c1ccc2ccccc2c1	6541294	ZTYXLPMHOSAVLA-UHFFFAOYSA-N	273.361	1.969	50	40	CDGB	
CC(C)CC(=O)NNC(=O)c1ccc2c(c1)OCO2	7737495	NXQLANMAVLBBQN-UHFFFAOYSA-N	264.281	1.222	50	40	CDGB	
COc1cc(C(=O)NNC(=O)c2ccco2)ccc1C	7959946	NPKQBPTZOKREKQ-UHFFFAOYSA-N	274.276	1.671	50	40	CDGB	
O=C(CN1CCCCC1)NC(=O)N/N=C/c1ccccc1	1598012	KWTBTTLDKKBCDL-LFIBNONCSA-N	288.351	1.332	50	40	CDGB	
O=C(CCl)NCc1cnn(-c2ccccc2)n1	32628480	AXSMAFVSTGUURD-UHFFFAOYSA-N	250.689	1.122	50	40	CDGB	in-vitro
COc1ccc(C(=O)Nc2cccc(C(=O)NN)c2)cc1	411235	WUBZMWCJOGKVCI-UHFFFAOYSA-N	285.303	1.551	50	40	CDGB	
C=C(Br)CNC(=O)CBr	1852147	DBDWCAOPFYAKDV-UHFFFAOYSA-N	256.925	1.406	50	40	CDGB	
C[C@H]1C(=O)C[C@H]2C(=O)OC(=O)[C@@H]2[C@H]1c1ccccc1	100525732	QNKUGOPKLQIBGU-PMEZXALUSA-N	258.273	1.695	50	40	CDGB	
CN1/C(=C\C=N\NC(N)=O)C(C)(C)c2ccccc21	12524060	QQDHOGZKNSKSED-OOBCCFMBSA-N	258.325	1.952	50	40	CDGB	
CCCCNC(=O)C(=O)N/N=C/c1ccccc1OC	59386554	UVFTZVUORQBVDW-MHWRWJLKSA-N	277.324	1.062	50	40	CDGB	
N#CCC(=O)N/N=C/c1ccc(N2CCOCC2)c(F)c1	409138116	YWPDJQJHWFMJGZ-LICLKQGHSA-N	290.298	1.026	50	40	CDGB	
CCS(=O)(=O)[C@H](Cl)[C@H](O)c1ccccc1F	96518952	TWFDNROCIBIWPI-ZJUUUORDSA-N	266.721	1.859	50	40	CDGB	
COc1cccc(/C(C)=N\NC(=O)Cc2cc(O)n[nH]2)c1	1477066	JGPDBYBXGGEAGQ-DHDCSXOGSA-N	288.307	1.207	50	40	CDGB	
O=C(NNS(=O)(=O)c1ccccc1)c1cccs1	320626	JROLHGHCNRGCLO-UHFFFAOYSA-N	282.346	1.371	50	40	CDGB	
COc1ccccc1OCc1cccc(C(=O)NN)c1	375225	ROPNICPGKBBHHD-UHFFFAOYSA-N	272.304	1.878	50	40	CDGB	
COc1cc(N2CCOCC2)ccc1C=C(C#N)C#N	810046	AYYOQCGQOTWYQR-UHFFFAOYSA-N	269.304	1.962	50	40	CDGB	
CC(=O)NNC(=O)c1ccccc1Br	3164478	UDVCQKFHFAXREH-UHFFFAOYSA-N	257.087	1.230	50	40	CDGB	
O=C(NNc1ncccn1)[C@H]1C[C@@H]1c1ccc(F)cc1	44716825	KVGANSKPMOWKLO-NEPJUHHUSA-N	272.283	1.863	50	40	CDGB	
C/C(=N\NC(=O)CNC(=O)c1cccnc1)c1ccccc1	13138762	OKMVFLYKQNPIJP-XDHOZWIPSA-N	296.330	1.352	50	40	CDGB	
O=C(NNC(=O)C1CCC1)c1cccc([N+](=O)[O-])c1	7608788	RRNHZLABSUXQFW-UHFFFAOYSA-N	263.253	1.156	50	40	CDGB	
CN(C)c1ccc(-n2cccc2/C=N/NC(N)=O)cc1	408950182	DTZIVMMIYWESFT-MHWRWJLKSA-N	271.324	1.546	50	40	CDGB	
NNC(=O)CCSc1nc2ccccc2s1	5905497	NACZVNYXYBLBCH-UHFFFAOYSA-N	253.352	1.768	50	40	CDGB	
CC(=O)NCCSSCCCC[S@](=O)O	17129755	JCUYXXOJSIVLAB-UHFFFAOYSA-N	271.429	1.506	50	40	CDGB	
C[C@H](NC(=O)CCl)[C@@H]1COc2ccccc2O1	4954542	SHBNTYGSPAHHFU-KWQFWETISA-N	255.701	1.570	50	40	CDGB	
CCNC(=S)NNC(=O)Cc1cccc(Cl)c1	6655141	ONCSOHNZLRDQRU-UHFFFAOYSA-N	271.773	1.398	50	40	CDGB	
Cc1cccc(C(=O)NNC(=O)c2ccoc2C)n1	37162841	YXMLRYBBALDOLB-UHFFFAOYSA-N	259.265	1.366	50	40	CDGB	
CCn1c(=O)c(C(=O)NCCCl)c(O)c2ccccc21	100608368	PUFRDTKKJYOFJD-UHFFFAOYSA-N	294.738	1.696	50	40	CDGB	
CC[C@H](Nc1ccc(Br)cc1)C(=O)NN	34925105	SZJJBOHPAUHDQZ-VIFPVBQESA-N	272.146	1.630	50	40	CDGB	
CC[C@@H](Nc1ccc(Br)cc1)C(=O)NN	34925106	SZJJBOHPAUHDQZ-SECBINFHSA-N	272.146	1.630	50	40	CDGB	
CC(=O)C(SSC(C(C)=O)C(C)=O)C(C)=O	100221157	GSQAPNKAQDAFKO-UHFFFAOYSA-N	262.352	1.461	50	40	CDGB	
CCCC(CCC)=NNC(=O)C(=O)NC[C@H]1CCCO1	59434328	QYOXXMLQNJUCPO-GFCCVEGCSA-N	283.372	1.354	50	40	CDGB	
Cc1cc(C)nc(NNC(=O)Cc2ccccc2F)n1	13011061	SLAJMANKHLNGOG-UHFFFAOYSA-N	274.299	1.918	50	40	CDGB	
C[C@H](CC(=O)[C@H]1[C@H](C)C=CCC1(C)C)NNC(N)=O	4672350	NVVMHSHMFCZKID-CKYFFXLPSA-N	267.373	1.745	50	40	CDGB	
N#C[C@H](C(=O)N/N=C/c1ccc[nH]1)c1ccccc1	409194803	MPUYJYULLRTEKL-VZWMTCDZSA-N	252.277	1.772	50	40	CDGB	
Cc1ccc(NNC(=O)[C@H]2COCCO2)cc1Cl	32978124	FSXICUMRHIYNRC-LLVKDONJSA-N	270.716	1.507	50	40	CDGB	
CCN(CC)c1c(Cl)cc(C(=O)NN)cc1[N+](=O)[O-]	226242386	OSKWINIBGFDKAZ-UHFFFAOYSA-N	286.719	1.698	50	40	CDGB	
COc1ccc(-n2nc(C)c(C(=O)Cl)n2)cc1	40541537	SXVDIBCXNAMJOQ-UHFFFAOYSA-N	251.673	1.963	50	40	CDGB	
Cc1cc(N)nc(NNC(=O)c2ccccc2C)n1	225559790	HNZFXJCPGLENOQ-UHFFFAOYSA-N	257.297	1.433	50	40	CDGB	
CC1=CC(C)(C)N(CC(=O)NN)c2c(C)cccc21	223188619	JXZGIMRZMHXTRA-UHFFFAOYSA-N	259.353	1.987	50	40	CDGB	
NNC(=O)C[S@](=O)Cc1ccc(Cl)cc1Cl	5762734	QMAJHMHXDKYNTO-INIZCTEOSA-N	281.164	1.232	50	40	CDGB	
COc1ccc([C@]2(F)OC(N)=C(C#N)C2=C(C#N)C#N)cc1	100252800	LSEZOEPJNQQCOZ-HNNXBMFYSA-N	296.261	1.885	50	40	CDGB	
O=C(NS(=O)(=O)Nc1ccccc1)OCCCl	4013229	SIMQGYXFQKZZHQ-UHFFFAOYSA-N	278.717	1.308	50	40	CDGB	
COc1cc(N2CCCC2)c(OC)cc1/C=N/NC(C)=O	409096490	FUDDCBPZAGEDRR-MHWRWJLKSA-N	291.351	1.774	50	40	CDGB	
CNC(=O)C[C@H](CC(=O)O)O[Si](C)(C)C(C)(C)C	198122477	PIWZJBMLFTWCNM-SECBINFHSA-N	275.421	1.988	50	40	CDGB	in-vitro
C[C@H](Br)C(=O)NC[C@@H](O)c1cccc(F)c1	95097920	IGWYNKBNAMLYRY-OIBJUYFYSA-N	290.132	1.759	50	40	CDGB	
O=C(N/N=C/c1nc2ccccc2[nH]1)c1ccncc1	6147355	POCCYGYFMODOCR-CXUHLZMHSA-N	265.276	1.722	50	40	CDGB	
CSc1ccc(/C=N/NC(=O)c2cnccn2)cc1	45352	PKZNCNZLCKYXHY-LZYBPNLTSA-N	272.333	1.962	50	40	CDGB	
COC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1ccccc1	59394	BJGQOFUXLKQLAC-ZDUSSCGKSA-N	270.288	1.941	50	40	CDGB	
CCCCCNC(=O)NNC(=O)Cc1ccc(F)cc1	24987103	UNIRZCPDTKPBBJ-UHFFFAOYSA-N	281.331	1.889	50	40	CDGB	
Cn1c(CC(=O)N/N=C/c2ccco2)nc2ccccc21	20823762	FXOCNVKCNISCSK-MHWRWJLKSA-N	282.303	1.859	50	40	CDGB	
CCOC(=O)NNC(=O)Cc1cnn(-c2ccccc2)c1	65499533	MDFWFVNMGSOMLD-UHFFFAOYSA-N	288.307	1.192	50	40	CDGB	
CNC(=S)NNC(=O)c1oc2ccccc2c1C	7640559	IBKPGUADWIMTDJ-UHFFFAOYSA-N	263.322	1.480	50	40	CDGB	
COc1c(Cl)cc(B(O)O)cc1C(F)(F)F	725239896	BZUYXQMVHKXXFK-UHFFFAOYSA-N	254.400	1.047	50	40	CDGB	
CN1C(=O)[C@H](Br)N(C)C(=O)c2ccccc21	11919547	LTMSKLJWQWAPOB-SECBINFHSA-N	283.125	1.456	50	40	CDGB	
CCc1sc(C(=O)NNC(=O)c2cnccn2)cc1C	9255244	QEDPGWPMCLBSGE-UHFFFAOYSA-N	290.348	1.484	50	40	CDGB	
CCOC(=O)NNC(=O)Cc1c(F)cccc1Cl	21771413	XETOKJPFFYVZDQ-UHFFFAOYSA-N	274.679	1.799	50	40	CDGB	
CC1(CC(=O)N/N=C/c2ccc(C#N)cc2)OCCCO1	66531	BBXMHXWLPPHQOT-GZTJUZNOSA-N	287.319	1.552	50	40	CDGB	
N#C/C(=C\c1cccs1)C(=O)NC[C@@H]1CCCO1	289069	OAXOEQIIUUDNSZ-HUYFXPKMSA-N	262.334	1.950	50	40	CDGB	
CC(C)(C)OC(=O)N/N=C/c1ccc(O)cc1O	322513	DHPFXWGEHVCOQT-NTUHNPAUSA-N	252.270	1.956	50	40	CDGB	
Cc1nc2ccccn2c1C(=O)NNC(=O)C(C)(C)C	29932429	FVFDCGQSLXXUNM-UHFFFAOYSA-N	274.324	1.450	50	40	CDGB	
O=C(NNC(=O)C1CCCC1)c1ccccc1F	2661079	HLUCEXFAARMEJD-UHFFFAOYSA-N	250.273	1.777	50	40	CDGB	
C/C=C/C=C/C(=O)NNc1nc2ccccc2c(=O)n1CC	32904533	PUSCBQLDFPQNGJ-JFDBYLHYSA-N	298.346	1.992	50	40	CDGB	
Cc1[nH]nc2c1[C@]1(CCN(C)C[C@H]1C)C(C#N)=C(N)O2	4631578	SZRRCCQUNQEPKA-CLAHSXSESA-N	273.340	1.014	50	40	CDGB	
O=C1NCCC[C@@H]1C(=O)N/N=C/c1ccccc1Cl	552981	BBTDBHNUBHADTP-MDKXCRPYSA-N	279.727	1.316	50	40	CDGB	
Cc1cc2c(c(=O)n1C)[C@H](c1ccco1)C(C#N)=C(N)O2	2351076	SYXGLLVDPRDKAQ-LBPRGKRZSA-N	283.287	1.505	50	40	CDGB	
O=C(CCc1ccccc1)NNC(=O)c1ccc(O)cc1	4679885	IQOBKAHKYQEKKD-UHFFFAOYSA-N	284.315	1.786	50	40	CDGB	
N/C(CSS(=O)(=O)O)=N\Cc1ccccc1	31723265	UWQJNAOSAJDORY-UHFFFAOYSA-N	260.340	1.080	50	40	CDGB	
COC(=O)[C@@H]1CC/C(=C(/C#N)C(=O)OC(C)(C)C)N1	31816596	MJLDOQIIMPWYAI-DDXVTDLHSA-N	266.297	1.031	50	40	CDGB	
CCS(=O)(=O)[C@H](Cl)C(=O)c1cccc([N+](=O)[O-])c1	96517799	OSQVOTMERNGNQJ-JTQLQIEISA-N	291.712	1.777	50	40	CDGB	
COc1cccc(NC(=O)[C@@H]2CC(=O)NC(C)=C2C#N)c1	14165580	RWYJPTWOMVBPLA-GFCCVEGCSA-N	285.303	1.567	50	40	CDGB	
Cc1nc(N)sc1C(=O)N/N=C/c1ccncc1	143224	KUBUEYXZNJAVTM-MKMNVTDBSA-N	261.310	1.193	50	40	CDGB	
CN(C)c1ccccc1C(=O)N/N=C\c1ccc(O)c(O)c1	104159441	SLEIQGIKJNAJQV-YVLHZVERSA-N	299.330	1.928	50	40	CDGB	
COc1cc2c(cc1/C=N/NC(=O)c1cccnc1)OCO2	409052748	AETKRXKRLMVSHF-CAOOACKPSA-N	299.286	1.583	50	40	CDGB	
C/C(=N\NC(=O)c1cccc(O)c1)c1ccccn1	6686556	AERPFPYYQBPKKJ-MHWRWJLKSA-N	255.277	1.941	50	40	CDGB	
COc1ccccc1C(=O)NNc1ncnc2[nH]cnc12	16806742	IBWCZZLDNLCUAF-UHFFFAOYSA-N	284.279	1.118	50	40	CDGB	
COc1cc(/C=C(/C#N)C(N)=S)ccc1OC(C)=O	33346411	SBFOXGPPEXVHKU-YHYXMXQVSA-N	276.317	1.814	50	40	CDGB	
CO[C@]1(C)NC(Cl)=C(C#N)C(C#N)(C#N)C1(C)C	35323590	ASWIEYRHQVFTGR-NSHDSACASA-N	264.716	1.986	50	40	CDGB	
COc1ccc(C(=O)[C@H](Cl)S(C)(=O)=O)cc1	96517781	ZKSZYHJOTALNTL-SNVBAGLBSA-N	262.714	1.487	50	40	CDGB	
C[C@H](Cl)C(=O)Nc1cc(-c2cnccn2)no1	96525891	ATYJDXRLQCNNAF-LURJTMIESA-N	252.661	1.697	50	40	CDGB	
CC1(C)C[C@H]2C=C(C=O)[C@]34C[C@]3(C(=O)O[C@@H]4O)[C@@H]2C1	5762509	BIUVCPLWWOLECJ-MUVVKYGDSA-N	262.305	1.429	50	40	CDGB	
C=CCNC(=S)NNC(=O)[C@@H](C)Oc1ccc(C)cc1	17023272	FKCFDIDHFBSEQU-LLVKDONJSA-N	293.392	1.444	50	40	CDGB	
O=C(CCl)NNC(=O)CSCc1ccccc1	18192292	SAHLQVCHSCAJJP-UHFFFAOYSA-N	272.757	1.306	50	40	CDGB	
O=C(N/N=C\c1cccc(Cl)c1)c1cnccn1	30904754	AHCWAVJWGVQWSB-APSNUPSMSA-N	260.684	1.894	50	40	CDGB	
Cn1cccc1CC(=O)N/N=C/c1cccc(F)c1	56207	FGCUEZLFMZHZEJ-MHWRWJLKSA-N	259.284	1.857	50	40	CDGB	
O=C(NNc1ccc(Cl)nn1)c1ccc([N+](=O)[O-])cc1	480287	NUVFROVKBBFZQJ-UHFFFAOYSA-N	293.670	1.795	50	40	CDGB	
CCCCNC(=O)C(=O)N/N=C/c1cc(Cl)ccc1O	6647811	QKBFTCHQQUGQBF-LZYBPNLTSA-N	297.742	1.412	50	40	CDGB	
Cc1nn(C)cc1C(=O)C(Cl)C(=O)c1cn(C)nc1C	100802935	WEMAZESPUFUTDS-UHFFFAOYSA-N	294.742	1.443	50	40	CDGB	
CCC[C@H](CCC(=O)NNC(=O)c1ccccc1)C(=O)O	2309123	ULAAXOCGWDUINM-GFCCVEGCSA-N	292.335	1.729	50	40	CDGB	
CC(=O)N/N=C/c1ccc(OCC(=O)NC(C)(C)C)cc1	409002003	RSJBCFTXRBKUFQ-CXUHLZMHSA-N	291.351	1.450	50	40	CDGB	
O=C(NNC(=O)c1n[nH]c2ccccc12)c1ccccc1	5269999	ZQECRGIWNUHJOI-UHFFFAOYSA-N	280.287	1.638	50	40	CDGB	
CC(C)(C)C(=O)NC(=S)NNC(=O)C1CCCCC1	6857290	IJDWPONKYFXPQG-UHFFFAOYSA-N	285.413	1.635	50	40	CDGB	
COC(=O)NNC(=O)COc1ccc(C)cc1C	6922411	HHWROKKRFOAQKR-UHFFFAOYSA-N	252.270	1.069	50	40	CDGB	
COc1cccc(/C(C)=N\NC(=O)C[n+]2ccccc2)c1	5826593	KLMZLLNBFZDWIJ-LGMDPLHJSA-O	284.339	1.523	50	40	CDGB	
CC1=C(C#N)[C@@H](C(=O)Nc2ccc(C)cc2)CC(=O)N1	14165551	RAKGHRNTBBHMIY-LBPRGKRZSA-N	269.304	1.867	50	40	CDGB	
O=C(NNC(=O)C1CC1)c1ccc(Br)o1	40459952	INVQHCOAMVVCNV-UHFFFAOYSA-N	273.086	1.213	50	40	CDGB	
NNC(=O)c1cn2cc(Cl)cc(Br)c2n1	20357523	GICXGPURNSINPS-UHFFFAOYSA-N	289.520	1.354	50	40	CDGB	
COc1ccc(-c2n[nH]cc2/C=N\NC(=O)C2CC2)cc1	32573484	QGGOSGNYZHCCJV-MFOYZWKCSA-N	284.319	1.945	50	40	CDGB	
O=C(Nc1ccccc1)O[C@@H]1CS(=O)(=O)C[C@@H]1Cl	2194455	HWLMUWUKTBUDGB-VHSXEESVSA-N	289.740	1.640	50	40	CDGB	
NC(=O)N/N=C/c1ccccc1I	3572427	RKQQLARYEAHNLT-VZUCSPMQSA-N	289.076	1.293	50	40	CDGB	
CCNC(=S)NNC(=O)c1csc(CC)c1	8685715	IEIMGFBDHWFJPR-UHFFFAOYSA-N	257.384	1.439	50	40	CDGB	
C[C@@H](Cl)C(=O)N1CCN(C(=O)c2ccco2)CC1	3319617	XLWYKGIQTATWGM-SECBINFHSA-N	270.716	1.191	50	40	CDGB	
O=C(COc1ccccc1)NNC(=O)c1ccccc1	4076228	YUZJSLMIEMARFU-UHFFFAOYSA-N	270.288	1.527	50	40	CDGB	
Cc1c(C(=O)NNC(=O)c2cccc(Cl)c2)cnn1C	14046460	KARYBKSQRFATDN-UHFFFAOYSA-N	292.726	1.457	50	40	CDGB	
Cc1nccn1CC(=O)N/N=C/c1ccccc1F	5454456	BROLAOIMEDFRTG-LZYBPNLTSA-N	260.272	1.481	50	40	CDGB	
O=C(CCCl)N(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1	7952302	PKAXNCLSPDKJOE-GFCCVEGCSA-N	299.779	1.959	50	40	CDGB	
Cc1cc(C)n(CC(=O)NNC(=O)c2ccccc2F)n1	8292283	LHWRINPOIDXKCG-UHFFFAOYSA-N	290.298	1.100	50	40	CDGB	
CC(C)CC(=O)NNC(=O)COc1ccccc1F	8350516	XVMSJDRFNPIAJX-UHFFFAOYSA-N	268.288	1.398	50	40	CDGB	
CC(=O)N(C(C)C)[C@H]1CCCC[C@H]1NC(=O)CCl	79417112	SWZKQRZUBOTOCY-NEPJUHHUSA-N	274.792	1.910	50	40	CDGB	
COC(=O)N1CCC(=NNC(=O)c2cccs2)CC1	54869636	ZNQYTRLEARWAHA-UHFFFAOYSA-N	281.337	1.696	50	40	CDGB	
C[C@H]1Oc2ccc(/C=N/NC(=O)c3ccccn3)cc2O1	5534447	AYPBXMKVEBPGCA-VJCPFXPRSA-N	283.287	1.963	50	40	CDGB	
O=C(NCc1ccccc1)C(=O)N/N=C/c1cccc(O)c1	7813155	BQMRDDXNVBRUAA-WOJGMQOQSA-N	297.314	1.159	50	40	CDGB	
COc1ccnc(NNC(=O)Cc2c[nH]c3ccccc23)n1	32818512	DVOVVTGZGKAPOG-UHFFFAOYSA-N	297.318	1.652	50	40	CDGB	
C[C@@H](NC(=O)c1ccccc1)C(=O)N/N=C/c1ccccc1	1956213	RUNIXUBXSYYNPO-RNEAKCBISA-N	295.342	1.955	50	40	CDGB	
O=[N+]([O-])C[C@@H](O)P(=O)(OCCCl)OCCCl	3011974	KJVVFLOYFACJMR-LURJTMIESA-N	296.043	1.285	50	40	CDGB	
O=C(NNC1=CC(=O)c2ccccc2C1=O)c1ccccc1	4293844	RLJGKADLJSSUKD-UHFFFAOYSA-N	292.294	1.884	50	40	CDGB	
Cc1cc(C(=O)NNC(=O)Cc2c[nH]c3ccccc23)no1	58582696	WXFJAOQIKNZXEN-UHFFFAOYSA-N	298.302	1.468	50	40	CDGB	
O=C(CN1Cc2ccccc2C1)N/N=C/c1cccc(O)c1	409195747	RXRVVRJBAMRVDB-GIJQJNRQSA-N	295.342	1.858	50	40	CDGB	
CC[C@@H](C)NC(=O)C(=O)N/N=C/c1ccc(SC)cc1	408974039	WIKXLHIPAMNKKC-KXUVPBGPSA-N	293.392	1.773	50	40	CDGB	
CC(=O)N(C1CC1)[C@@H]1CCCC[C@H]1NC(=O)CCl	79417178	MKMWSESVJKEDME-VXGBXAGGSA-N	272.776	1.664	50	40	CDGB	
Cc1ccc([C@@H]2O[C@]2(C#N)C(N)=C(C#N)C#N)cc1	66089398	HCMLPQSBBJAEGZ-UONOGXRCSA-N	250.261	1.589	50	40	CDGB	
CCOC(=O)[C@@H]1C=C(C#N)O[C@H]2[C@H]1CCN2C(=O)OC	245239532	KESHMKFVFAVLSV-AXFHLTTASA-N	280.280	1.018	50	40	CDGB	
N/C(=N\OC(=O)CCl)c1cccc(-n2cccc2)c1	8552878	ARVKPHSIAHYQKV-UHFFFAOYSA-N	277.711	1.880	50	40	CDGB	
CCC1=C(C(=O)OC)[C@@H](c2cccnc2)C(C#N)=C(N)O1	4619832	SEBJJTRLUCXPDZ-LBPRGKRZSA-N	285.303	1.726	50	40	CDGB	
CCCCO[C@@]1(C)OC(N)=C(C#N)C1=C(C#N)C#N	100245042	NTEDEPBXHVEWDQ-ZDUSSCGKSA-N	258.281	1.587	50	40	CDGB	
COc1ccc([C@@H]2NC[C@@H](CCl)O2)c(OC)c1	20255314	CQHZVDXJJIDZJS-BXKDBHETSA-N	257.717	1.930	50	40	CDGB	
CCOc1ccccc1/C=N/NC(=O)C(=O)N[C@H](C)CC	7812069	VSCZICALFKNOOO-HPUUJOOBSA-N	291.351	1.450	50	40	CDGB	
O=C(CCl)O[C@H]1CCC[C@H]1OC(=O)CCl	104367986	KZUQBWWDNQONFO-KNVOCYPGSA-N	255.097	1.472	50	40	CDGB	
Cc1nnc(SCC(=O)N/N=C/c2ccco2)s1	538477	MICBDLXWILTWJQ-VZUCSPMQSA-N	282.350	1.682	50	40	CDGB	
CCOc1ccccc1/C=N/NC(=O)C(=O)NC(C)(C)C	59435523	DEQYPNGSPQHWJT-MHWRWJLKSA-N	291.351	1.450	50	40	CDGB	
NC(=O)N/N=C1\C(=O)Nc2ccc3c(oc4ccccc43)c21	6000134	UUQSJDOCADLXKK-UHFFFAOYSA-N	294.270	1.911	50	40	CDGB	biogenic
CCOc1ccc(C(=O)NNC(=O)CC(C)C)cc1OC	8314470	YMEIIBNRRHYFLO-UHFFFAOYSA-N	294.351	1.901	50	40	CDGB	
Cc1ccc(C(N)=O)cc1NC(=O)NNC(=O)C1CCC1	95467095	ONPRAGMZFIJWMQ-UHFFFAOYSA-N	290.323	1.047	50	40	CDGB	
O=C(N/N=C1/CCCC[C@@H]1[N+](=O)[O-])c1ccncc1	31750352	NKXJPYXGDPYKMT-HKLRHMNMSA-N	262.269	1.387	50	40	CDGB	
COc1ccc(OC)c(-n2cccc2C(=O)NN)c1	223739960	VLULFIOVZOHTSS-UHFFFAOYSA-N	261.281	1.098	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)C(=O)N[C@@H](C)c2ccccc2)o1	3150698	MDILDDRPYHQPLU-VAKHEIKFSA-N	299.330	1.916	50	40	CDGB	
Cc1ccsc1/C=N/NC(=O)CC(=O)NC(C)C	5748634	XWASCNFNRWBRHY-NTUHNPAUSA-N	267.354	1.421	50	40	CDGB	
Cn1cc(C(=O)N/N=C/c2c[nH]c3ccccc23)ccc1=O	6320620	QMNHVPLLBMAHMY-GIJQJNRQSA-N	294.314	1.631	50	40	CDGB	
O=C(C[n+]1ccccc1)N/N=C/c1ccc(F)cc1	2705169	JBPIJFZPWVZJOP-MHWRWJLKSA-O	258.276	1.264	50	40	CDGB	
Cc1ccccc1/C=N/NC(=O)C[n+]1ccccc1	2705280	NSADWCIZBKCMGZ-LFIBNONCSA-O	254.313	1.433	50	40	CDGB	
COc1ccc(CC(=O)N/N=C/c2ccccn2)cc1OC	5514239	NFNWZXFAFIBDNP-WOJGMQOQSA-N	299.330	1.792	50	40	CDGB	
CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)NCCCl	2144222	LTBLKYRYYAGMHF-GFCCVEGCSA-N	298.770	1.699	50	40	CDGB	
CCOC(=O)c1c(C)nn2c(=O)cc(CCl)[nH]c12	100620265	BRSXCARUZNBRJQ-UHFFFAOYSA-N	269.688	1.247	50	40	CDGB	
CCS(=O)(=O)[C@H](Br)CBr	6001355	JVZMTZZUCDWVKG-BYPYZUCNSA-N	279.981	1.537	50	40	CDGB	
Cn1cc([N+](=O)[O-])c(C(=O)N/N=C/c2ccccc2F)n1	482944	CLVNWWYXZAJWJN-MKMNVTDBSA-N	291.242	1.231	50	40	CDGB	
CCCNC(=O)C(=O)N/N=C/c1ccccc1Cl	3009099	TULVELUZOHPAOQ-OVCLIPMQSA-N	267.716	1.316	50	40	CDGB	
NNC(=O)C1CCN(C(=O)OCc2ccccc2)CC1	72194379	DHNZPTXPFMSBML-UHFFFAOYSA-N	277.324	1.025	50	40	CDGB	
C[C@H](Nc1ncc(C(F)(F)F)cc1Cl)C(=O)NN	72120019	DGDYTSHMBWWBOX-BYPYZUCNSA-N	282.653	1.544	50	40	CDGB	
O=S1(=O)N[C@@H](CCl)Nc2cc(Cl)ccc21	95869759	OSYCZTIVGAQZCW-QMMMGPOBSA-N	267.137	1.609	50	40	CDGB	
CS(=O)(=O)[C@H](Br)[C@@H](O)c1cccc(N)c1	96519022	PVIWTMOLWLNAGC-IUCAKERBSA-N	294.170	1.068	50	40	CDGB	
O=C(Cc1ccccc1)N/N=C/c1ccc2nonc2c1	362230	JWWSKUNSTYWFET-MHWRWJLKSA-N	280.287	1.916	50	40	CDGB	
O=S1(=O)C[C@H](OC[C@H](Cl)CCl)[C@@H](Cl)C1	5613023	OTBFJKBRVDCGDS-VQVTYTSYSA-N	281.588	1.254	50	40	CDGB	
CN(CCO)c1ccc(/C=N/NC(=O)c2ccco2)cc1	20933283	OGFAZLRNCCILNZ-LFIBNONCSA-N	287.319	1.472	50	40	CDGB	
O=C(CCl)Nc1cc(-n2nnnc2C2CC2)ccc1F	75772073	RBWISFJESDNPCC-UHFFFAOYSA-N	295.705	1.856	50	40	CDGB	in-vitro
CCOC(=O)C(=O)NNc1ccc(OCC)cc1	3117697	RPIOIKUCMUKEBI-UHFFFAOYSA-N	252.270	1.092	50	40	CDGB	
CC1(CC(=O)N/N=C/c2ccc(F)cc2)OCCCO1	408719784	SDIXIXLQDDSNMV-MHWRWJLKSA-N	280.299	1.819	50	40	CDGB	
CC(C)OC(=O)COc1ccc(/C=N/NC(N)=O)cc1	409183629	FCLGQUDOGFCXJY-VIZOYTHASA-N	279.296	1.019	50	40	CDGB	
O=C(N/N=C\c1ccncc1)c1ccc([N+](=O)[O-])cc1	30774173	QTZXVUIBUHQROD-DHDCSXOGSA-N	270.248	1.754	50	40	CDGB	
Cc1ccc(CCC(=O)Nc2ccc(C(=O)NN)cc2)o1	96306182	WUICTNYTSZQXQT-UHFFFAOYSA-N	287.319	1.763	50	40	CDGB	
Cc1cc(C)nc(NNC(=O)c2csc(C)n2)n1	49341222	NSLBEEZSXLGIIZ-UHFFFAOYSA-N	263.326	1.615	50	40	CDGB	
Cc1ccc(O)c(/C=N/NC(=O)CC2(C)OCCO2)c1	583068	WEAJQERLIAAKEK-OQLLNIDSSA-N	278.308	1.304	50	40	CDGB	
C[C@@H](N[C@@H](O)c1ccccc1)C(=O)N/N=C/c1ccco1	6183385	JMVOPZBTKJXTDW-AOMKIHBVSA-N	287.319	1.399	50	40	CDGB	
CCCOc1ccc(/C=C(\C#N)C(N)=O)cc1OC	5597612	BEZHWLWNSGEVSQ-YRNVUSSQSA-N	260.293	1.876	50	40	CDGB	
COc1ccc(-c2nnc3n2NC(N)=C(C#N)S3)cc1	12407077	QZDSXRMDVSWHGL-UHFFFAOYSA-N	286.320	1.254	50	40	CDGB	
COc1ccc(CC2=C/C(=N/NC(N)=O)C(C)=CC2=O)cc1	104227127	RWZQJAHIELEAHR-JXAWBTAJSA-N	299.330	1.717	50	40	CDGB	
Cc1cc2c(c(=O)[nH]1)[C@@H](c1ccco1)C(C#N)=C(N)O2	18136802	OBVVLXFQXLTTOJ-LLVKDONJSA-N	269.260	1.495	50	40	CDGB	
CC1(C)[C@@H]2CCC(=O)[C@]1(CBr)OC2=O	217627210	QNSIJHILEUYGEO-LDWIPMOCSA-N	261.115	1.682	50	40	CDGB	
O=C(O)CN1CCC(CI)CC1	79390406	FANGFGAHJGBDCD-UHFFFAOYSA-N	283.109	1.218	50	40	CDGB	
COCCNC(=S)NNC(=O)c1cc2ccccc2o1	42083685	AARLCOMKAHADLN-UHFFFAOYSA-N	293.348	1.188	50	40	CDGB	
COc1cccc(C(=O)N/N=C/c2c(C)nn(C)c2F)c1	252511110	ZUIHBKAPNSXZPF-LZYBPNLTSA-N	290.298	1.640	50	40	CDGB	
Cn1nccc1[C@@H]1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2	253405586	SQRGVNLMFRJGTM-ZDUSSCGKSA-N	298.346	1.871	50	40	CDGB	
O=C(COc1ccccc1O)NNc1ccccc1	1504271	UYGRBBAGGALZHP-UHFFFAOYSA-N	258.277	1.914	50	40	CDGB	
N#C/C(=C\N1CCC(C(=O)O)CC1)C(=O)Nc1ccccc1	30791230	AAEOEIXPCXUAGK-ACCUITESSA-N	299.330	1.829	50	40	CDGB	
Cc1nc(S[C@@H](C)C(=O)NNC(=O)CC(C)C)oc1C	69622309	UFLGXRXJRJWFDK-JTQLQIEISA-N	299.396	1.966	50	40	CDGB	
O=S1(=O)N=C(OC(CCl)CCl)c2ccccc21	1691110	WGRNBUAUPLKUFS-UHFFFAOYSA-N	294.159	1.998	50	40	CDGB	
Cc1nn(C)c(C)c1C(=O)NNC(=O)c1cccs1	6184292	WKDQJAAIMZEYFS-UHFFFAOYSA-N	278.337	1.173	50	40	CDGB	
O=C(/C=C/NNC(=O)c1cccnc1)c1ccccc1	59381713	UDICTTXKVDAKTJ-CSKARUKUSA-N	267.288	1.713	50	40	CDGB	
CC(=O)NNc1nc2ccc([N+](=O)[O-])cc2s1	59417514	QJSSRIALGYNSCG-UHFFFAOYSA-N	252.255	1.668	50	40	CDGB	
CCOC(=O)NNS(=O)(=O)c1c(C)cc(C)cc1C	12793766	VBJBWKXOEJFKRO-UHFFFAOYSA-N	286.353	1.551	50	40	CDGB	
CN(C)c1cccc(C(=O)NNC(=O)CC(C)(C)C)c1	17250972	UMMFRWOETHHFIO-UHFFFAOYSA-N	277.368	1.950	50	40	CDGB	
O=C(CCl)N1CCN(C(=O)c2ccc(F)cc2)CC1	20181229	OFKCXYZCSHKCQA-UHFFFAOYSA-N	284.718	1.349	50	40	CDGB	
CCCCCOc1cc(Br)cc(B(O)O)c1	725239923	FXZSUYTZYXCKPP-UHFFFAOYSA-N	286.962	1.698	50	40	CDGB	
Cc1c(C(=O)NNC(=O)c2ccccc2)cccc1[N+](=O)[O-]	12923138	JRYZYYDILFTBKR-UHFFFAOYSA-N	299.286	1.978	50	40	CDGB	
CS(=O)(=O)N1CCC(CBr)CC1	19783801	NMYFYYODSVISGN-UHFFFAOYSA-N	256.165	1.053	50	40	CDGB	in-vitro
CCCCC(=O)NNC(=O)c1cccc([N+](=O)[O-])c1	11638515	FWCRVWPZCRXIJR-UHFFFAOYSA-N	265.269	1.546	50	40	CDGB	
OB(O)c1cc(Br)ccc1C(F)F	1848351048	FFWAKLZSWVHLBB-UHFFFAOYSA-N	250.835	1.067	50	40	CDGB	
NNC(=O)c1nc(-c2ccc(OC(F)(F)F)cc2)no1	122259	YRNKLMFDYOTVIN-UHFFFAOYSA-N	288.185	1.239	50	40	CDGB	
COc1cc(OC)cc(C2C(C#N)=C(N)OC(N)=C2C#N)c1	125761	GBUQVMMSDHKTAR-UHFFFAOYSA-N	298.302	1.205	50	40	CDGB	
CC(=O)NNC(=O)CSc1ccc2ccccc2n1	296308	JVTOOYZHVGORAI-UHFFFAOYSA-N	275.333	1.494	50	40	CDGB	
CSCC[C@@H](NC(=O)C(Cl)Cl)C(=O)O	104334750	QKIZWYRQWYLDSJ-SCSAIBSYSA-N	260.142	1.113	50	40	CDGB	
CC(C)=NNC(=O)C(=O)Nc1ccc(Br)cc1	59515746	DMUQLBBJQKBNOV-UHFFFAOYSA-N	298.140	1.900	50	40	CDGB	
O=C(NNC(=S)N[C@H]1C[C@H]2CC[C@H]1C2)C1CC1	110514980	XQUROYHWSMXHQH-HGNGGELXSA-N	253.371	1.080	50	40	CDGB	
CO[C@H](C)C(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2	48671398	TZEYMMLPOGPCCZ-XBVVOLJWSA-N	280.368	1.385	50	40	CDGB	
O=C(NNC(=O)c1ccco1)c1ccc2c(c1)OCO2	6334118	FONINSRINOBIMA-UHFFFAOYSA-N	274.232	1.083	50	40	CDGB	
CC(=O)N/N=C/c1ccc(N2CCOCC2)c(F)c1	409143330	ZYWGPAIBZAYVGZ-OQLLNIDSSA-N	265.288	1.132	50	40	CDGB	
C/C(=N\NC(=O)CN1CCOCC1)c1ccc(C)cc1	19797768	IIRJSUZVPDPAHN-DTQAZKPQSA-N	275.352	1.167	50	40	CDGB	
CCn1c(CCc2ccccc2)ccc1C(=O)NN	226028277	SNNZUANUDYOYJY-UHFFFAOYSA-N	257.337	1.897	50	40	CDGB	
C[C@@H](Br)C(=O)NNc1ccccc1[N+](=O)[O-]	5357002	PDPVTOKGXNHAFP-ZCFIWIBFSA-N	288.101	1.821	50	40	CDGB	
CC1=C(C#N)C(=O)N(C)C(=O)/C1=C\NN(C)c1ccccc1	5318058	KKBNZBNVIINQCN-UVTDQMKNSA-N	296.330	1.350	50	40	CDGB	
COc1ccc(N2CCN(C[C@@H](O)CCl)CC2)cc1	21540687	UGVXJTGSMOEJIW-ZDUSSCGKSA-N	284.787	1.417	50	40	CDGB	
CC(=O)N/N=C(\C)CC(=O)Nc1ccc(F)cc1	100923028	RCQHOUYSFQIHEJ-OVCLIPMQSA-N	251.261	1.666	50	40	CDGB	
COc1cccc(/C=C(\C#N)c2nc(N)nc(N(C)C)n2)c1	11335565	QYDPGOILZUVWSJ-YRNVUSSQSA-N	296.334	1.593	50	40	CDGB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)NN	4293893	GHSCWLGHLYTNJH-LLVKDONJSA-N	279.340	1.112	50	40	CDGB	
C[C@@H](NC(=O)CCl)c1ccc2c(c1)OCCO2	4205006	BSXDSGTXOJSUAH-MRVPVSSYSA-N	255.701	1.874	50	40	CDGB	
Cc1cccc(C(=O)NNC(=O)CCCC(=O)O)c1	14013101	SSOGOVIIQSFCAC-UHFFFAOYSA-N	264.281	1.011	50	40	CDGB	
O=C(N/N=C1\C[C@@H]2C=CC[C@H]12)c1cc(O)ccc1O	16989729	XJROIBBSHMZEKX-GDOLCJQSSA-N	258.277	1.780	50	40	CDGB	
CC(=O)NNC(=O)[C@@H]1C[C@@H]1c1ccccc1C(F)(F)F	73405490	JDFRFXYRQYHEJV-NXEZZACHSA-N	286.253	1.976	50	40	CDGB	
O=[N+]([O-])c1ccc(N2CCN(CCCl)CC2)cc1	32117957	NULZRBUCTPOMMW-UHFFFAOYSA-N	269.732	1.956	50	40	CDGB	
C[C@H](Br)C(=O)Nc1ncc([N+](=O)[O-])s1	5371848	IWVQICZCWPPYCD-VKHMYHEASA-N	280.103	1.773	50	40	CDGB	
COc1cc(OC)nc(SCC(=O)NN=C(C)C)n1	5186039	XFWPNOOMYCGVLZ-UHFFFAOYSA-N	284.341	1.098	50	40	CDGB	
C/C(=C\C(=O)NNc1ncnc2ccccc12)C(=O)O	6084531	DDXSWCQGGWORMX-SOFGYWHQSA-N	272.264	1.104	50	40	CDGB	
O=C1c2ccccc2N(C(=O)CCl)[C@@H]2CCCN12	519171	TXEONCFNNMAWLL-LLVKDONJSA-N	264.712	1.834	50	40	CDGB	biogenic
O=C(C[n+]1ccccc1)N/N=C/c1ccc([N+](=O)[O-])cc1	2096266	UGGKTJNTXNGTFT-XNTDXEJSSA-O	285.283	1.033	50	40	CDGB	
CCNC(=S)NNC(=O)[C@@H](C)Oc1cc(C)cc(C)c1	6401293	IPTNJGALZLZQJM-LLVKDONJSA-N	295.408	1.586	50	40	CDGB	
O=C(NNC(=O)c1cc(F)cc(F)c1)c1cccc(O)c1	6970499	DUFCNEBDBHEYMW-UHFFFAOYSA-N	292.241	1.745	50	40	CDGB	
NNC(=O)Cc1nnc(Nc2ccc(Cl)cc2)s1	67341878	KDINUXABBCUKBS-UHFFFAOYSA-N	283.744	1.468	50	40	CDGB	
COC(=O)C(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1ccccc1	36559248	OMDILVWFACCYQK-CYBMUJFWSA-N	298.298	1.510	50	40	CDGB	
COC(=O)c1ccsc1NC(=O)/C(C#N)=C\N(C)C	98087292	XESZOAPVBXKBTH-FPLPWBNLSA-N	279.321	1.442	50	40	CDGB	
Cn1cccc1CC(=O)N/N=C\c1ccccc1O	230847	MBZRAPOEJRMZLP-GDNBJRDFSA-N	257.293	1.424	50	40	CDGB	
NNC(=O)CC(=O)Nc1cccc(C(F)(F)F)c1	32579322	OUIZOQYHPFPHAE-UHFFFAOYSA-N	261.203	1.024	50	40	CDGB	
N#C/C(=C/c1cc(Br)c2c(c1)OCO2)C(N)=O	2024518	RMQTUWZJEJXYQY-XFSBKJJWSA-N	295.092	1.570	50	40	CDGB	
C/C(=N\NC(=O)Cn1cncn1)c1ccc(C)cc1	4897858	IUANCGZVSKVURQ-LFIBNONCSA-N	257.297	1.127	50	40	CDGB	
C[C@H](Cl)C(=O)N1CCN(c2ccccn2)CC1	19512407	SGMUPPLLYFCUIE-JTQLQIEISA-N	253.733	1.358	50	40	CDGB	
COC(=O)NNS(=O)(=O)c1c(C)c(C)cc(C)c1C	7405506	ADGCDNSUGSFLSJ-UHFFFAOYSA-N	286.353	1.470	50	40	CDGB	
O=C(CBr)N1CCO[C@@H](c2ccccc2)C1	68890542	SNNFUZWMLVNGOH-LLVKDONJSA-N	284.153	1.981	50	40	CDGB	
Cc1c(/C=N\NC(=O)CC#N)c2ccccc2n1C	408810101	IIOIXRRZYDDEGU-SXGWCWSVSA-N	254.293	1.851	50	40	CDGB	
CC(C)OC(=O)[C@@H]1CCCN1C(=O)CBr	72207520	WZQWTGBKTHGPDR-QMMMGPOBSA-N	278.146	1.324	50	40	CDGB	
CCS(=O)(=O)[C@@H](Cl)[C@@H](O)c1cccc(F)c1	96518959	IXPIHLOAJMUFGF-VHSXEESVSA-N	266.721	1.859	50	40	CDGB	
CCCC/C(C)=N\NC(=O)C(=O)NCc1ccncc1	5261133	STMDGRHZXCHVQO-BOPFTXTBSA-N	276.340	1.380	50	40	CDGB	
O=C=NS(=O)(=O)c1ccccc1OC(F)(F)F	19615993	WBOGEOPCZKEEIM-UHFFFAOYSA-N	267.184	1.610	50	40	CDGB	
OB(O)c1ccc(C(F)F)cc1Br	1848351050	KNZBZGDHWRTHSO-UHFFFAOYSA-N	250.835	1.067	50	40	CDGB	
C/C(=N\NC(=O)c1ccco1)c1ccc(O)cc1O	100064044	PLIOYYRNVQUDIU-RIYZIHGNSA-N	260.249	1.845	50	40	CDGB	
Cc1n[nH]c2c1[C@@H](c1ccc(C#N)cc1)C(C#N)=C(N)O2	38846	UQIHRBOIECAQSM-ZDUSSCGKSA-N	277.287	1.808	50	40	CDGB	
CN(C)c1ccc(/C=C(\C#N)C(=O)NC2CC2)cc1	2768719	GULVWEBXSHYJPC-FMIVXFBMSA-N	255.321	1.938	50	40	CDGB	
O=[P@]1(NCCCl)OCC[C@H](OO)N1CCCl	101172780	YGZIWEZFFBPCLN-HYORBCNSSA-N	293.087	1.700	50	40	CDGB	in-vivo
CC(C)[C@@H](N)C(=O)N/N=C/c1ccc2ncccc2c1	5111316	XZLQQSHAFRPIEI-UHPUNMKFSA-N	270.336	1.668	50	40	CDGB	
Cc1ccc(NC(=O)CN2C(=O)CS/C2=C\C#N)cc1	5861160	BKEQGIQNJHSVAG-NSIKDUERSA-N	287.344	1.874	50	40	CDGB	
Cc1cc(/C=N/NC(=O)[C@H]2COc3ccccc3O2)c(C)[nH]1	7279090	HXCYIWQLNCHZBX-LJZSXMKHSA-N	299.330	1.922	50	40	CDGB	
CC(=O)NNC(=O)c1ccc(N2CCCCCC2)nc1	75694381	KZGWXZVNVDZTKH-UHFFFAOYSA-N	276.340	1.243	50	40	CDGB	
COc1cc2c(cc1/C=C(\C#N)C(=O)NC1CC1)OCO2	409203719	YQBWPAUXAZUXDV-ONNFQVAWSA-N	286.287	1.609	50	40	CDGB	
C#CCOc1c(Cl)cc(/C=N/NC(N)=O)cc1OCC	95952292	GESQCJXOQPVHHL-LZYBPNLTSA-N	295.726	1.753	50	40	CDGB	
Cc1cccc(C)c1OCC(=O)NNC(=O)[C@@H]1C[C@@H]1C	12892281	NNZNVXJFXZFLRM-NWDGAFQWSA-N	276.336	1.486	50	40	CDGB	
C[C@@H]1Oc2ccc(/C=N/NC(=O)c3ccccn3)cc2O1	5530632	AYPBXMKVEBPGCA-IYPWXLATSA-N	283.287	1.963	50	40	CDGB	
O=C(c1ccccc1)N1C[C@H]2C[C@H](Br)[C@@H]1[C@@H]2O	4280692	JXRJGLUSANXWQK-WRWGMCAJSA-N	296.164	1.655	50	40	CDGB	
O=C(NNC(=O)c1ccco1)c1cccc([N+](=O)[O-])c1	260049	UHUUUMCOFAXUCX-UHFFFAOYSA-N	275.220	1.263	50	40	CDGB	
O=C(NNC(=O)c1ccccc1F)c1ccc(O)cc1	12020145	OZBVYWZGAXVIAB-UHFFFAOYSA-N	274.251	1.606	50	40	CDGB	
CCOc1ccc(/C=N/NC(=O)Cn2ccnc2C)cc1	520695	IKGXJHKXTLWVOZ-LICLKQGHSA-N	286.335	1.741	50	40	CDGB	
Cc1nc2c(o1)NC(N)=C(C#N)[C@@]21C(=O)Nc2ccccc21	8783362	SJVJLUMMGXPMQF-OAHLLOKOSA-N	293.286	1.341	50	40	CDGB	
Cc1n[nH]c2c1[C@H](c1ccc(O)c(O)c1)C(C#N)=C(N)O2	5687149	OTZGJDDFFKWWBJ-GFCCVEGCSA-N	284.275	1.348	50	40	CDGB	
O=C(NNC(=O)c1ccc(Cl)nc1)c1ccncc1	15273437	SQKHWXXFYRZFRX-UHFFFAOYSA-N	276.683	1.205	50	40	CDGB	
N[C@H]1C[C@@H](C(=O)c2ccc(N=C=S)cc2)OC1=O	33655180	BIYXYJJYRAWGFV-UWVGGRQHSA-N	262.290	1.246	50	40	CDGB	
N#CC(C#N)=C(N)[C@]1(C#N)[C@@H](C#N)[C@H]1c1ccc(F)cc1	66087980	LFAVCPRYOBBYOU-GZBFAFLISA-N	277.262	1.833	50	40	CDGB	
O=C(CBr)NC[C@H](O)c1cccc(F)c1	95097923	KQLYYWGASVMPEG-VIFPVBQESA-N	276.105	1.370	50	40	CDGB	
O=C(O)COc1ccccc1/C=N\NC(=O)c1ccco1	13633090	CPOBEIYWRTZHBW-NVNXTCNLSA-N	288.259	1.507	50	40	CDGB	
CCOC(=O)NNC(=O)COc1ccc(Cl)cc1	15590591	PRQJXMWPLMWFGT-UHFFFAOYSA-N	272.688	1.496	50	40	CDGB	
OCCOCCOCCO[C@H]1CCCC[C@@H]1Cl	5375945	HPLCDRCYNXHJTK-RYUDHWBXSA-N	266.765	1.579	50	40	CDGB	
C[C@@H](CC(=O)O)CC(=O)OC(=O)C[C@H](C)CC(=O)O	111858240	NTVLILWXLOBPJP-OCAPTIKFSA-N	274.269	1.058	50	40	CDGB	
C/C(=N/NC(=O)[C@H]1COc2ccccc2O1)c1ccco1	4899333	CZWGYOHMBRFRJN-KWZJRMENSA-N	286.287	1.960	50	40	CDGB	
CC(C)NC(=O)CC(=O)N/N=C/c1ccc(Cl)cc1	59515301	AVJYEJNIEGHTCB-OVCLIPMQSA-N	281.743	1.705	50	40	CDGB	
CCCNC(=O)NNC(=O)c1cn(C)c2ccccc12	17007281	NBJHZAKHSFXNJY-UHFFFAOYSA-N	274.324	1.532	50	40	CDGB	
CS(=O)(=O)C[C@H](Cl)CC(=O)Nc1ccccc1	4523749	NYGHVZJBESOQJC-SECBINFHSA-N	275.757	1.667	50	40	CDGB	
O=C(CCc1cccs1)NNC(=O)c1ccccc1O	8935769	VYZVRFWRGMUECY-UHFFFAOYSA-N	290.344	1.848	50	40	CDGB	
N#CCC(=O)N/N=C/c1cccn1-c1ccc(C(=O)O)cc1	409225841	MARLINCRYKZKDN-LICLKQGHSA-N	296.286	1.539	50	40	CDGB	
C[C@H](O)C(=O)N/N=C/c1c(Cl)cccc1Cl	38796564	FJJCEYLWNXJLMS-ZPORPUSKSA-N	261.108	1.824	50	40	CDGB	
O=C(N/N=C\c1cccs1)c1n[nH]c(=O)c2ccccc12	33417832	XTUWTKWEAXCZIV-NVNXTCNLSA-N	298.327	1.749	50	40	CDGB	
CCN(CC)C(=O)C/C(C)=N\NC(=O)c1ccncc1	17211512	RHVNVBUFFOQJLV-WJDWOHSUSA-N	276.340	1.446	50	40	CDGB	
CC(=O)N/N=C(/C)c1cccc(NC(=O)C2CC2)c1	4156149	KZRJNAXOVTYOFR-SXGWCWSVSA-N	259.309	1.895	50	40	CDGB	
C=CCNC(SCC(=O)N(CC)CC)=C(C#N)C#N	6380055	KGJRGJULPYNICJ-UHFFFAOYSA-N	278.381	1.622	50	40	CDGB	
Cc1cc(C(F)(F)F)nn1Cc1ccc(C(=O)NN)cc1	549916	CKLKEJJKJBQPET-UHFFFAOYSA-N	298.268	1.862	50	40	CDGB	
COCCn1c(C)cc(/C=C(\C#N)C(=O)OCC#N)c1C	5674572	TVMLQJQUJQRWEV-NTEUORMPSA-N	287.319	1.725	50	40	CDGB	
O=C(NNC(=O)[C@@H]1CSc2ccccc2O1)C1CC1	95957722	RUIKKSCOWWSICZ-JTQLQIEISA-N	278.333	1.097	50	40	CDGB	
CNC(=S)N(C)NC(=O)c1ccc(Cl)cc1	43224416	WCNCAXTXCYEKJR-UHFFFAOYSA-N	257.746	1.421	50	40	CDGB	
N#C[C@@H](Cl)Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O	255187950	HVHIRNIKLGYESF-ZETCQYMHSA-N	290.684	1.515	50	40	CDGB	
N#C/C(C(N)=O)=C(O)\C(O)=C/C(=O)c1ccc(F)cc1	100087203	VNSAZOJVQDMRHA-XAGHOVOHSA-N	276.223	1.271	50	40	CDGB	
COc1cc(/C=C(/C#N)C(N)=S)ccc1OCC#N	6627906	FGUNALZSJYWNPV-POHAHGRESA-N	273.317	1.791	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)C(=O)NCc2cccnc2)cc1	3061778	BZWWOUJKMWWOAT-YBFXNURJSA-N	296.330	1.157	50	40	CDGB	
C[C@@H]1C[C@@H]1C(=O)NNC(=O)CN1CCCc2ccccc21	12527074	KCKKZEAYURGQPA-YPMHNXCESA-N	287.363	1.243	50	40	CDGB	
C/C(=N\NC(=O)c1cccnc1)c1ccc(N)cc1	13953399	YWJKYGCSRHVDIG-LICLKQGHSA-N	254.293	1.818	50	40	CDGB	
N#C/C(=C/c1cccc(Br)c1)C(=O)NC(N)=O	409238601	KLEGEMQQAZDQSY-YWEYNIOJSA-N	294.108	1.551	50	40	CDGB	
C[C@@H]1CCCN(C(=O)C2CCN(C(=O)CCl)CC2)C1	68583597	DTQJNZRNZAYRLL-LLVKDONJSA-N	286.803	1.722	50	40	CDGB	in-vitro
C/C(=N\NC(=O)Cn1cnc2ccccc21)c1cccnc1	12362397	SLXPUKVOFSDDDD-XDHOZWIPSA-N	293.330	1.972	50	40	CDGB	
C/C(=N\NC(=O)c1[nH]nc(O)c1C)c1cccs1	5125769	FHWHFXPAAPAKAI-KPKJPENVSA-N	264.310	1.639	50	40	CDGB	
C/C(=N\NC(=O)c1ccncc1)c1cccc(O)c1	4898927	UJKVGTNYXXQVTD-MHWRWJLKSA-N	255.277	1.941	50	40	CDGB	
O=C(N/N=C/c1cccc2c1OCCO2)c1ccncc1	565911	YLYAOOODTQOSQW-LICLKQGHSA-N	283.287	1.617	50	40	CDGB	
COC(=O)[C@H]1C[C@@H](Cl)CN1C(=O)c1ccco1	1393279	UAMXCZPAQVANPU-HTQZYQBOSA-N	257.673	1.275	50	40	CDGB	
COc1cc(/C=C(\C#N)C(=O)N(C)C)cc([N+](=O)[O-])c1O	36130088	DAROJHVQECBPDP-RUDMXATFSA-N	291.263	1.304	50	40	CDGB	
COCCCn1c(CCl)cnc1S(C)(=O)=O	47219305	YZVUPUOCWVLFDK-UHFFFAOYSA-N	266.750	1.062	50	40	CDGB	
CS(=O)(=O)[C@@H](Br)[C@H](O)c1ccccc1F	96519033	JUFSMFYTJMNOLJ-RKDXNWHRSA-N	297.145	1.625	50	40	CDGB	
O=C(CCCl)Nc1cccc(C(=O)Nn2cnnc2)c1	14405931	BEYBTTSLDFIGOH-UHFFFAOYSA-N	293.714	1.229	50	40	CDGB	
CN(/N=N/c1[nH]cnc1C(=O)NN)C1CCCCC1	18252424	OGPOVEXXLGHELU-WUKNDPDISA-N	265.321	1.276	50	40	CDGB	
COC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1ccccc1	59395	BJGQOFUXLKQLAC-CYBMUJFWSA-N	270.288	1.941	50	40	CDGB	
O=C1C=C(NNC(=O)c2cccnc2)C[C@@H](c2ccco2)C1	302791	MWGQTFCXCHHPEG-GFCCVEGCSA-N	297.314	1.940	50	40	CDGB	
Cc1ccc(S(=O)(=O)NCC(=O)CCl)cc1	501097	FYWPFRISLQPWSR-UHFFFAOYSA-N	261.730	1.081	50	40	CDGB	
COC(=O)[C@@H]1CN(C(=O)CCl)c2ccccc2O1	12505028	DXODRALXPYVLGK-JTQLQIEISA-N	269.684	1.192	50	40	CDGB	
CCn1c(O)c(C(=O)NN=C(C)C)c(=O)c2ccccc21	1241429	NJKNRKXMEDTURX-UHFFFAOYSA-N	287.319	1.853	50	40	CDGB	
CC(=O)N/N=C\c1ccc(OCC(=O)NC(C)C)cc1	58883216	UJUIIZJVJCGIIH-NVNXTCNLSA-N	277.324	1.060	50	40	CDGB	
N#Cc1ccc(OCC(=O)N/N=C/c2ccncc2)cc1	4181534	ZSMNRESUKDKHAX-VCHYOVAHSA-N	280.287	1.482	50	40	CDGB	
O=C1Nc2ccccc2/C1=N\NC(=O)c1ccc(F)cc1	6455111	ULDMYGOJHZYMJC-UHFFFAOYSA-N	283.262	1.912	50	40	CDGB	
O=C(C[n+]1ccccc1)N/N=C/c1ccc(Cl)cc1	1754247	SXSUIQCGIVMCQJ-MHWRWJLKSA-O	274.731	1.778	50	40	CDGB	
CC(=O)NNC(=O)c1cc(C2CC2)nc2ccccc12	60520575	FZDRBMOSKGCJKZ-UHFFFAOYSA-N	269.304	1.893	50	40	CDGB	
O=C(NCCCn1cc(Cl)cn1)C(Cl)Cl	2771141	QVSXYSMALHDSHJ-UHFFFAOYSA-N	270.547	1.847	50	40	CDGB	
O=C(CC(=O)N/N=C/c1ccccc1)NCc1cccnc1	59461568	MYCZIOBMQHFOCP-XDHOZWIPSA-N	296.330	1.238	50	40	CDGB	
Nc1ccc(C(=O)N/N=C/c2ccc(O)cc2O)cc1	3097518	YICMBBPVDQBFID-LZYBPNLTSA-N	271.276	1.444	50	40	CDGB	
CC(C)(C)NC(=O)C(=O)N/N=C/c1ccccc1F	59515995	ZUJOSFNVJRDCJQ-OVCLIPMQSA-N	265.288	1.191	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)CN2CCOCC2)c(C)c1C	58927971	YKTQHTJHUNMRMQ-LICLKQGHSA-N	289.379	1.394	50	40	CDGB	
O=C1O[C@@H]2[C@H](I)[C@H]3[C@H]4CC[C@@H]3[C@@H]1[C@@H]42	104271892	AXJLIBVTGUIXGP-UMXRREELSA-N	290.100	1.617	50	40	CDGB	
NC(=O)N/N=C1/C(=O)Nc2cc3c(cc21)oc1ccccc13	6000130	ZINGREZKXIMCRO-UHFFFAOYSA-N	294.270	1.911	50	40	CDGB	
O=C(NNC(=O)c1cc(=O)[nH]c2ccccc12)c1ccco1	16045449	OTHGQUJJVJCXLR-UHFFFAOYSA-N	297.270	1.196	50	40	CDGB	
CC[C@@H]1C(C#N)=C(N)OC2=C1C(=O)O[C@@H]1C=CC=C[C@@H]21	226501805	SBJYYSTXYHNSRM-FXPVBKGRSA-N	270.288	1.658	50	40	CDGB	
Cc1csc(C(=O)NNC(=O)CCl)c1-n1cccc1	159987	OEBFVBAWCGNKFG-UHFFFAOYSA-N	297.767	1.847	50	40	CDGB	
CCOC(=O)/C(C#N)=C(/N)c1cc2ccccc2oc1=O	19204386	DHMKJWHIYOBPRX-ACCUITESSA-N	284.271	1.549	50	40	CDGB	
CCCCCn1c(=O)c(C(=O)NN)c(O)c2ccccc21	100498543	HDOXRRKZBWMWDQ-UHFFFAOYSA-N	289.335	1.501	50	40	CDGB	
CC(C)C(=O)NNC(=O)c1ccc2c(c1)NC(=O)CS2	21903789	PBMNPWRMNVEHPQ-UHFFFAOYSA-N	293.348	1.148	50	40	CDGB	
CC(=O)C/C(C)=N/NC(=O)c1ccccc1[N+](=O)[O-]	100505458	ZXHQXEYGMZKHOI-MDWZMJQESA-N	263.253	1.680	50	40	CDGB	
C/C(N)=C(\C#N)C(=O)CSc1nnc(C)s1	104856662	RIHRKBXHZNUQAC-ALCCZGGFSA-N	254.340	1.264	50	40	CDGB	
C[C@H](O)C(=O)N/N=C/c1ccc(Cl)c(Cl)c1	59459596	GTACDKIQAZBBMM-ZPORPUSKSA-N	261.108	1.824	50	40	CDGB	
CO[C@@H](C)C(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2	48671396	TZEYMMLPOGPCCZ-RXOVYUGGSA-N	280.368	1.385	50	40	CDGB	
N#CCC(=O)NNC(=S)NCCCc1ccccc1	408585024	ARUIUZPRGRQFPD-UHFFFAOYSA-N	276.365	1.028	50	40	CDGB	
Cc1ccccc1[C@H](O)[C@@H](Br)S(C)(=O)=O	96519042	REPCVODPSRXQBG-UWVGGRQHSA-N	293.182	1.794	50	40	CDGB	
Cc1cnn(C)c1[C@@H]1C(C#N)=C(N)OC2=C1C(=O)CCC2	253403964	QSSOIMZCFKSZNT-GFCCVEGCSA-N	284.319	1.543	50	40	CDGB	
Cc1cc(OCC(=O)NNC(=O)[C@H]2C[C@H]2C)ccc1Cl	12904874	FWDLRGHNRLCPCT-KCJUWKMLSA-N	296.754	1.831	50	40	CDGB	
COc1ccccc1[C@H]1C(C#N)=C(N)NC(S)=C1C#N	13739584	UJVJFYGQKRHXKQ-LBPRGKRZSA-N	284.344	1.741	50	40	CDGB	
Nc1cccc(S(=O)(=O)NCCCBr)c1	4202283	ZQXRWSSTUMJVMA-UHFFFAOYSA-N	293.186	1.332	50	40	CDGB	
CN(NC(=O)CNC(=O)c1ccccc1)c1ccccc1	3094963	VITXITJJJIVBST-UHFFFAOYSA-N	283.331	1.584	50	40	CDGB	
CN(C)c1ccc(/C=N/NC(=O)c2ccn(C)n2)cc1	132291	COIKWWSLHBVWJM-XNTDXEJSSA-N	271.324	1.250	50	40	CDGB	
CCOC(=O)[C@H](F)[C@H](Br)C(=O)OCC	1556680	GGXJBZZXMDFAST-NTSWFWBYSA-N	271.082	1.214	50	40	CDGB	
CCCNC(=O)C(=O)N/N=C/c1ccc(OCC)cc1	3009141	GUJUALFJPCJYCW-MHWRWJLKSA-N	277.324	1.062	50	40	CDGB	
COc1cc(/C=N/NC(=O)c2ccncc2)cc(OC)c1	7892594	QISLXHAVZIXFTH-LICLKQGHSA-N	285.303	1.863	50	40	CDGB	
O=C(NNC(=S)NC[C@H]1CCCO1)Nc1ccccc1	9189549	BMLUQGZGKXEZNG-LLVKDONJSA-N	294.380	1.366	50	40	CDGB	
Cc1cc(/C=C(\C#N)C(=O)NC[C@H]2CCCO2)c(C)[nH]1	59087164	ZGTDFXQUYSKRES-WTWVRAIASA-N	273.336	1.834	50	40	CDGB	
C[C@H](Cl)C(=O)NC[C@H]1CCN(CC(F)(F)F)C1	37648583	VYUZQWVKFHJTGT-JGVFFNPUSA-N	272.698	1.614	50	40	CDGB	
C/C(N)=C(\C#N)C(=O)COC(=O)c1sccc1C	103074709	SKCHDDUSRNFPSG-HJWRWDBZSA-N	264.306	1.539	50	40	CDGB	
COc1cc(N2CCOCC2)ccc1/C=N/NC(C)=O	409237781	JKJZSTDRULICHA-XNTDXEJSSA-N	277.324	1.002	50	40	CDGB	
O=C(COc1ccccc1)N/N=C\c1ccc(O)cc1	33145001	QZLMOWVYULJSJT-YBEGLDIGSA-N	270.288	1.921	50	40	CDGB	
COc1ccc(CN/C=N/C(C#N)=C(\N)C#N)cc1OC	31861530	NQZKMLVSOQVUEJ-QXMHVHEDSA-N	285.307	1.039	50	40	CDGB	
COc1ccc(/C=C\C(C)=N/NC(N)=O)cc1OC	17140400	YPCYBYOHHWCKAK-UVEITJCJSA-N	263.297	1.761	50	40	CDGB	
O=C(COc1ccccc1)NNC(=O)C1[C@@H]2CCCC[C@@H]12	343000	XOVLQNPEGBMYOO-CHWSQXEVSA-N	288.347	1.649	50	40	CDGB	
O=S(=O)(c1cccc(CCl)c1)N1CCOCC1	2725746	GGZAEHHVKQQWFO-UHFFFAOYSA-N	275.757	1.446	50	40	CDGB	
COC(=O)[C@@H]1C[C@H](Cl)CN1C(=O)c1ccco1	1393282	UAMXCZPAQVANPU-YUMQZZPRSA-N	257.673	1.275	50	40	CDGB	
CC(=O)NC1=NN(c2ccccc2)C(=O)[C@@H]1Br	100988421	GDTVRPNHOITWLY-SECBINFHSA-N	296.124	1.246	50	40	CDGB	
N#C[C@H](c1ccccc1)N1CCN(C(=O)CCl)CC1	12505147	HDKMGPJGVSWJRE-CYBMUJFWSA-N	277.755	1.634	50	40	CDGB	
O=C(N/N=C1/CCn2cccc21)c1ccccc1O	70037229	SAMVOZFBFUCUBE-PTNGSMBKSA-N	255.277	1.732	50	40	CDGB	
O=C(N/N=C/c1ccccn1)C(=O)Nc1ccccc1F	4499500	SMHGJZOOXXBROY-RQZCQDPDSA-N	286.266	1.310	50	40	CDGB	
COC(=O)c1ccc(/C=N/NC(=O)c2ccccc2O)cc1	4740752	MYMIYLLQVYLVMO-LICLKQGHSA-N	298.298	1.943	50	40	CDGB	
CCNC(=O)NNC(=O)CSc1ccc(OC)cc1	68454704	JICBWWKAYKWOPJ-UHFFFAOYSA-N	283.353	1.138	50	40	CDGB	
NC(=O)c1cnc(N2CCC(CCl)CC2)nc1	71261624	JOKHVFUNSRUIFX-UHFFFAOYSA-N	254.721	1.031	50	40	CDGB	
NNC(=O)Cn1ccc(=O)c2cccc(C(F)(F)F)c21	40175683	ZLOHGEBFEPCCKW-UHFFFAOYSA-N	285.225	1.010	50	40	CDGB	
COC(=O)C(=O)[C@@H](Cl)C(=O)c1ccc(OC)cc1	226825339	XNLVINYBDFILNH-VIFPVBQESA-N	270.668	1.227	50	40	CDGB	
CC(C)(C)C(=O)[C@H](Br)S(C)(=O)=O	96517857	QHULPSAQQWDXSW-ZCFIWIBFSA-N	257.149	1.367	50	40	CDGB	
CC1(C)C=C2C(=O)C(C)(C)C(=O)C(C)(C)[C@@]2(O)OO1	43706486	UBYZFUSXTLJWFM-AWEZNQCLSA-N	268.309	1.546	50	40	CDGB	biogenic,in-vitro
Nc1cccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c1	45754	IZYGSRUJLLLKSL-CXUHLZMHSA-N	284.275	1.941	50	40	CDGB	
CC1=C(C#N)C(=O)N(C)C(=O)/C1=C\Nc1ccccc1	16693964	YHWYIWIZVCNKAN-LCYFTJDESA-N	267.288	1.821	50	40	CDGB	
C/C(CC(C)C)=N\NC(=O)CNC(=O)c1ccccc1	5208610	VZBGJAMKRFFZIT-SFQUDFHCSA-N	275.352	1.955	50	40	CDGB	
Cc1ccc(C(=O)NN)n1-c1nc2ccccc2s1	223748024	GBAOGVFVMCRIFA-UHFFFAOYSA-N	272.333	1.999	50	40	CDGB	
O=C(Cl)O[C@@H]1CO[C@H]2[C@H]1OC[C@H]2OC(=O)Cl	100002598	WXQRCZYCGISTAS-KAZBKCHUSA-N	271.052	1.272	50	40	CDGB	
C[C@@H]1S/C(=C(\C#N)C(N)=O)N(c2ccc(F)cc2)C1=O	4295197	UYYZZOWTSDZWIV-PFIXHJAMSA-N	291.307	1.514	50	40	CDGB	
CN(C)c1cc2c(cc1NC(=O)CCl)n(C)c(=O)n2C	408526680	CAEDAIDQQNOVOV-UHFFFAOYSA-N	296.758	1.120	50	40	CDGB	
NNC(=O)c1ccc2nc3c(nc2c1)[C@H]1CC[C@@H]3C1	217621850	RELUEYMVZKKWIF-SFYZADRCSA-N	254.293	1.598	50	40	CDGB	
CN(C)P(=O)(NC(=O)C(Cl)(Cl)Cl)N(C)C	97961423	UWVDRPJFLKOLCS-UHFFFAOYSA-N	296.522	1.704	50	40	CDGB	
O=C(CNc1ccccc1)N/N=C/c1ccc(O)cc1O	251835	QOSZTOPHRLDLOY-RQZCQDPDSA-N	285.303	1.660	50	40	CDGB	
Cn1cc(C(=O)NC(=O)CCl)c2ccccc21	1287680	NCTPDVAQVAEUNU-UHFFFAOYSA-N	250.685	1.674	50	40	CDGB	
O=C(O)c1ccccc1C(=O)OCCBr	3843352	TXSVKHMCDJDTEX-UHFFFAOYSA-N	273.082	1.937	50	40	CDGB	
O=C(NNC(=O)c1ccccn1)c1ccc(Cl)cc1	6430783	WQCLLTHDTDNVFT-UHFFFAOYSA-N	275.695	1.810	50	40	CDGB	
N#CC1=C([C-](C#N)C#N)NC(=O)C[C@@H]1c1ccccc1	53684766	RFAQVTWMNOMGSN-GFCCVEGCSA-N	261.264	1.689	50	40	CDGB	
NNC(=O)c1ccc(COc2ccc([N+](=O)[O-])cc2)cc1	2390390	NCKYWLAMTAZLHH-UHFFFAOYSA-N	287.275	1.777	50	40	CDGB	
Cc1ccc(C)c(OCn2ccc(C(=O)NN)n2)c1	2535621	JZPWAUFIAXUOOK-UHFFFAOYSA-N	260.297	1.140	50	40	CDGB	
CCOC(=O)/C(C#N)=C/N1CCN(c2ccccc2)CC1	2504462	KJTUYOYLMCYYND-BUHFOSPRSA-N	285.347	1.779	50	40	CDGB	
CCCCc1ccc(NC(=S)NNC=O)cc1	5946370	XZGOBNWIUNXULE-UHFFFAOYSA-N	251.355	1.977	50	40	CDGB	
Cc1ccc([C@@H](O)[C@@H](Br)S(C)(=O)=O)cc1	96519027	QDCLXPFJNXXQHC-ZJUUUORDSA-N	293.182	1.794	50	40	CDGB	
Cn1nccc1[C@H]1C(C#N)=C(N)OC2=C1C(=O)CCC2	253406972	VLPOOUBSMCQTAH-GFCCVEGCSA-N	270.292	1.235	50	40	CDGB	
CN(NC(=O)c1cccs1)C1=NCCCCN1	1643180	KBHHNLBPUYAGDM-UHFFFAOYSA-N	252.343	1.064	50	40	CDGB	
C[C@H](N[C@@H](O)c1ccccc1)C(=O)N/N=C/c1ccco1	2676256	JMVOPZBTKJXTDW-BUCYYVICSA-N	287.319	1.399	50	40	CDGB	
CC(C)c1ccc(/C=N/NC(=O)Cn2cncn2)cc1	547371	NMMORMXGFSDCPU-FRKPEAEDSA-N	271.324	1.552	50	40	CDGB	
O=C1O[C@@H]2[C@H](I)[C@H]3C[C@H]2[C@@]1(Cl)C3	103120421	DBMISACUZNCQEU-FPJCOBNTSA-N	298.507	1.733	50	40	CDGB	
CC(=O)O[C@]12C=C(C)[C@H]([C@H]3C(=O)OC(=O)[C@@H]31)C(C)(C)C2	104130635	QNAPLFAEUJGFFE-CZFOOCMKSA-N	278.304	1.610	50	40	CDGB	
C=CCNC(=O)CC(=O)N/N=C/c1c(F)cccc1Cl	59444795	RMFNTMCCYPUCIL-CAOOACKPSA-N	297.717	1.622	50	40	CDGB	
O=C(NN=C(CCl)CCl)c1ccccc1O	100244261	BJFQNNBDICJPJS-UHFFFAOYSA-N	261.108	1.956	50	40	CDGB	
O=C(CNc1ccccc1)N/N=C/c1ccc(O)cc1	3303969	JWMYICMTBTWFGF-LICLKQGHSA-N	269.304	1.954	50	40	CDGB	
COCC(=O)NNC(=S)Nc1ccc(C(C)C)cc1	6387261	FZGXRJDJOXZSQI-UHFFFAOYSA-N	281.381	1.774	50	40	CDGB	
COc1ccc(CC(=O)N/N=C\c2ccco2)cc1OC	4472058	AIQKULYVJIEDMC-YBEGLDIGSA-N	288.303	1.990	50	40	CDGB	
CCOC(=O)N/N=C\c1cc(OC)ccc1OC	33295302	WLEJKVLYOGDZGL-JYRVWZFOSA-N	252.270	1.784	50	40	CDGB	
C/C(=N/NC(=O)c1ccncc1)c1ccc(O)cc1O	95483004	FLYFTBZHRIAXCH-SXGWCWSVSA-N	271.276	1.647	50	40	CDGB	
O=C(N/N=C/c1ccc(Br)cc1)c1nc[nH]n1	6471910	DILQEBVWHRIMHE-WLRTZDKTSA-N	294.112	1.331	50	40	CDGB	
COCCCNC(=O)/C(C#N)=C/c1cccc(O)c1	6579792	BDNFGYWOHWCYDV-XYOKQWHBSA-N	260.293	1.452	50	40	CDGB	
CCOC(=O)C1=C(CCl)NC(=O)N[C@@H]1c1ccc(C)o1	20281316	IOWILFRTZUTLNY-LLVKDONJSA-N	298.726	1.998	50	40	CDGB	in-vitro
Cc1nn(Cc2cccc(C(=O)NN)c2)c(C)c1Cl	546884	LSSLOSVWVWDYJA-UHFFFAOYSA-N	278.743	1.805	50	40	CDGB	
O=C(NNC(=O)[C@H]1C[C@@H]2CC[C@@H]1C2)c1ccccc1	100335809	HMQMKEJKFYVJIV-RTXFEEFZSA-N	258.321	1.884	50	40	CDGB	
CCc1c(/C(C)=N/NC(=O)C(N)=O)oc2ccc(C)cc12	44060840	MNFSFHJPLLWWLP-RQZCQDPDSA-N	287.319	1.629	50	40	CDGB	
Cc1cc(/C=N/NC(=O)c2cccnc2)c(C)n1C	408768751	IVCQHNKIZGEUDO-CXUHLZMHSA-N	256.309	1.801	50	40	CDGB	
CCS(=O)(=O)[C@@H](Cl)[C@H](O)c1cccc(F)c1	96518957	IXPIHLOAJMUFGF-NXEZZACHSA-N	266.721	1.859	50	40	CDGB	
CCOC(=O)C12CCC(CC1)[C@H]1C(=O)OC(=O)[C@H]12	95676311	KBJJCJHSYJOCCQ-PYYZTYOOSA-N	252.266	1.056	50	40	CDGB	
CCOC(=O)/C(C#N)=C/c1[nH]c(C)c(C(=O)OCC)c1O	5460459	GAMKCRHUZJFNGW-RMKNXTFCSA-N	292.291	1.676	50	40	CDGB	
O=C(COc1ccccc1)N/N=C/c1ccc(O)c(O)c1	5604046	RLDQKDOHIJLXDR-CXUHLZMHSA-N	286.287	1.627	50	40	CDGB	
O=C1NC(=O)N(C2CCCCC2)C[C@@H]1Br	2036501	GNDZUNCANDKNSA-QMMMGPOBSA-N	275.146	1.634	50	40	CDGB	
NC1=N/C(=N\NC(=O)C2CCCCC2)c2ccccc21	6133550	JVSOABPDWHKDEQ-UHFFFAOYSA-N	270.336	1.764	50	40	CDGB	
CCOc1ccc(C(=O)NN)cc1COCC(C)C	224733480	MATMPOAYMBVVAR-UHFFFAOYSA-N	266.341	1.861	50	40	CDGB	
CS(=O)(=O)[C@H](Cl)[C@H](O)c1cccc(Cl)c1	96518836	DXXIRJFXKWJQKH-BDAKNGLRSA-N	269.149	1.983	50	40	CDGB	
N#CC1=C(N)Nn2c(nnc2-c2ccccc2F)S1	20721854	ZEKQLFAQOZWNRN-UHFFFAOYSA-N	274.284	1.385	50	40	CDGB	
Cc1ccoc1/C=N/NC(=O)[C@H](O)c1ccccc1	18194824	LIRSMIFPWUGOTF-GULXKOIASA-N	258.277	1.772	50	40	CDGB	
C#CCOc1cccc(/C=N/NC(=O)c2cccnc2)c1	10040110	DFBUSXAAJHJBKB-WOJGMQOQSA-N	279.299	1.858	50	40	CDGB	
COc1ccc(CC(=O)NN=C(C)C)cc1OC	59515908	UEZANBWZTUBZAM-UHFFFAOYSA-N	250.298	1.758	50	40	CDGB	
CC1(CC(=O)N/N=C/c2ccccc2O)OCCCO1	59366739	GFVKIZFRNAAGBU-XNTDXEJSSA-N	278.308	1.386	50	40	CDGB	
CC(C)NC(=S)NNC(=O)c1cccc2cccnc12	19176041	CNJMQOHEABLITQ-UHFFFAOYSA-N	288.376	1.752	50	40	CDGB	
CCOC(=O)NNC(=O)Nc1ccc2c(c1)OCO2	30947938	OJFSEBZIYFLKQQ-UHFFFAOYSA-N	267.241	1.198	50	40	CDGB	
COCCOc1ccc(C(=O)Cl)cc1[N+](=O)[O-]	72226460	GBHQTGMATWPERX-UHFFFAOYSA-N	259.645	1.999	50	40	CDGB	
CCNC(=O)NNC(=O)COc1ccccc1Cl	46705019	YZFFJRNZIXJHPY-UHFFFAOYSA-N	271.704	1.069	50	40	CDGB	
N#CCC(=O)NNC(=O)c1cccc2ccccc12	98063943	XCOJFFGCZKSYHM-UHFFFAOYSA-N	253.261	1.514	50	40	CDGB	
COc1ccc(/C=N/NC(=O)c2cnccn2)c(OC)c1	546354	PMEQAWSZPJDTHJ-CAOOACKPSA-N	286.291	1.258	50	40	CDGB	
O=C(C[n+]1ccccc1)N/N=C/c1ccccc1Cl	1754251	PWHCWWLVQOBQIC-MHWRWJLKSA-O	274.731	1.778	50	40	CDGB	
CC1(CC(=O)N/N=C/c2cccs2)OCCO1	48448	IZIKDHYDWPYPTB-XYOKQWHBSA-N	254.311	1.351	50	40	CDGB	
CC(=O)Oc1ccc(/C(C)=N\NC(=O)c2cnccn2)cc1	231079	RSDZIRVKIMNISI-ZDLGFXPLSA-N	298.302	1.556	50	40	CDGB	
O=C(Cc1ccc(Cl)cc1)NNC(=O)c1ccncc1	569121	HSWDRSDMYQEMTJ-UHFFFAOYSA-N	289.722	1.739	50	40	CDGB	
NNC(=O)c1ccccc1OCCOc1ccccc1	3243407	XFEWOGLCORMRHH-UHFFFAOYSA-N	272.304	1.748	50	40	CDGB	
CN(NC(=O)c1ccc2c(c1)OCC(=O)N2)c1ccccc1	13011857	FYWMTZWRSNGKAB-UHFFFAOYSA-N	297.314	1.799	50	40	CDGB	
Cn1cc(CC(=O)NNC(=O)C2CC2)c2ccccc21	49446350	HGHMPWCWTOKMMU-UHFFFAOYSA-N	271.320	1.278	50	40	CDGB	
CC1(C)Cc2c(C#N)c(N)c3c(c2CO1)C(=O)OC3=O	73369160	HIFPDOZLKICRAD-UHFFFAOYSA-N	272.260	1.302	50	40	CDGB	
O=C(N/N=C\c1ccc2c(c1)OCO2)c1ccco1	31670120	KQBUMZVZZXMZPB-AUWJEWJLSA-N	258.233	1.772	50	40	CDGB	
C[C@@H](Br)C(=O)NC[C@@H](O)c1cccc(F)c1	95097921	IGWYNKBNAMLYRY-GMSGAONNSA-N	290.132	1.759	50	40	CDGB	
O=C(CN1CCCCC1)N/N=C/c1ccccc1C(=O)O	566692	ZDYGFHSBHRVGEA-MHWRWJLKSA-N	289.335	1.321	50	40	CDGB	
NCCSSc1ccc([N+](=O)[O-])c(C(=O)O)c1	22048422	DSNFVSIOSWJQBV-UHFFFAOYSA-N	274.323	1.992	50	40	CDGB	in-vitro
N/C(CSc1ccccn1)=N\NC(=O)c1ccncc1	4051821	VDOSLMZOEWAESQ-UHFFFAOYSA-N	287.348	1.271	50	40	CDGB	
COC[C@H](C)NC(=O)/C(C#N)=C\c1ccc(C(=O)O)cc1	70040669	UEFLBXHWYYXREV-BNDQCTAISA-N	288.303	1.443	50	40	CDGB	
CC(=O)N/N=C1\C(=O)Nc2ccc(C(F)(F)F)cc21	223747537	BUVAPYCNWUVCIQ-UHFFFAOYSA-N	271.198	1.498	50	40	CDGB	
COc1cc(/C=C(\C#N)C(N)=O)cc(OC)c1OC	143871	SULXVPFOQLMBGA-RUDMXATFSA-N	262.265	1.105	50	40	CDGB	
CN(NC(=O)c1cnc2ccccn2c1=O)c1ccccc1	24972608	VIFYVNOSFAGSGD-UHFFFAOYSA-N	294.314	1.476	50	40	CDGB	
CC1=NNC(=O)[C@@H]1CCC(=O)N/N=C(/C)c1cccs1	100908183	RDFFBFRACAWAJW-XBDQXEDDSA-N	292.364	1.490	50	40	CDGB	
C/C(CC(=O)Nc1ccc(Cl)cc1)=N\NC(N)=O	13943052	BCFAKGUVBJLSFE-VIZOYTHASA-N	268.704	1.713	50	40	CDGB	
CC(C)C(=O)NNC(=O)c1sccc1-n1cccc1	5726883	TZCHALIHGJSRRJ-UHFFFAOYSA-N	277.349	1.956	50	40	CDGB	
Cc1c(/C=C(\C#N)C(=O)NCCc2ccccc2)cnn1C	17023495	KBUSTGIEUCVDOI-XNTDXEJSSA-N	294.358	1.994	50	40	CDGB	
O=C(COc1ccccc1)N/N=C\c1cccc(O)c1	33329345	JKGKBGNRTNHEDK-YBEGLDIGSA-N	270.288	1.921	50	40	CDGB	
CC1=CC(=O)C(N(CCCl)CCCl)=CC1=O	1558100	ZHVDCYMYIRXUAB-UHFFFAOYSA-N	262.136	1.748	50	40	CDGB	
COc1cc(/C=N/NC(C)=O)cc(Cl)c1OC	6949211	ZWFZYYBDHIEXBR-AWNIVKPZSA-N	256.689	1.827	50	40	CDGB	
C[C@H]1C(=O)C[C@H]2C(=O)OC(=O)[C@@H]2[C@@H]1c1ccccc1	100525739	QNKUGOPKLQIBGU-JAAHAHCPSA-N	258.273	1.695	50	40	CDGB	
O=C1NC(c2ccccc2)(C(F)(F)F)NC(=O)O1	104749534	MKAYDVSMRQLPOU-UHFFFAOYSA-N	260.171	1.851	50	40	CDGB	
N#CCC(=O)N/N=C/c1ccc(N2CCCCC2)o1	59140338	CVSCFTWDNQWKFM-XNTDXEJSSA-N	260.297	1.634	50	40	CDGB	
CCOC(=O)N/N=C\c1c(O)cc(OC)cc1OC	104106274	CIFSNFPYMYCJJL-QPEQYQDCSA-N	268.269	1.489	50	40	CDGB	
C[C@@H](Cl)C(=O)c1ccc(NS(C)(=O)=O)cc1	3888288	LNPMCGDYEVGLRO-SSDOTTSWSA-N	261.730	1.868	50	40	CDGB	
CCOc1ccc(NC(=S)NNC(=O)COC)cc1	6393581	FZGYQOYNCLOYRW-UHFFFAOYSA-N	283.353	1.049	50	40	CDGB	
Cc1n[nH]c2c1[C@@H](c1ccc(O)c(O)c1)C(C#N)=C(N)O2	5687145	OTZGJDDFFKWWBJ-LBPRGKRZSA-N	284.275	1.348	50	40	CDGB	
O=C(Cc1cccc(F)c1)NNC(=O)c1ccc(F)cc1	7609319	JASOVZUQJQFHFC-UHFFFAOYSA-N	290.269	1.969	50	40	CDGB	
CCc1ccc(C(=O)NNC(=O)c2cc(C)on2)cc1	68729107	PQTGTLSSQHTOLF-UHFFFAOYSA-N	273.292	1.620	50	40	CDGB	
O=C(NNC(=O)c1cccs1)c1ccc(Cl)nc1	8357627	NKFQFJIGXMFDHC-UHFFFAOYSA-N	281.724	1.871	50	40	CDGB	
Cc1nc(-c2cccc(Cl)c2)ncc1C(=O)NN	223454878	VIGLMFIMIOUGKE-UHFFFAOYSA-N	262.700	1.709	50	40	CDGB	
Cc1nnsc1C(=O)N/N=C/c1cccc([N+](=O)[O-])c1	246616	GRJHVJLWONVLFC-WUXMJOGZSA-N	291.292	1.519	50	40	CDGB	
Cc1ccc2c(c1)C1(OCCO1)C(=O)N2CCCl	495067	URRBSOHPNDFTNH-UHFFFAOYSA-N	267.712	1.780	50	40	CDGB	
COc1ccc(C(=O)NNc2cccc(F)n2)cc1	3041609	HCJAXRWAOFPVKZ-UHFFFAOYSA-N	261.256	1.986	50	40	CDGB	
CC12C[C@H]3C[C@H](C1)CC(CC(=O)NNC(N)=O)(C3)C2	100846409	RNBJDQOQTVXXTF-UZXYAUHMSA-N	265.357	1.683	50	40	CDGB	
CS(=O)(=O)[C@H](Br)I	110763294	HRCKGSYHJLXFCE-UWTATZPHSA-N	298.927	1.145	50	40	CDGB	
O=C(N/N=C/[C@H]1C[C@@H]2CC[C@@H]1C2)c1cc(O)c(O)c(O)c1	102246334	KBNYJMWSFDNCDJ-HAKIABAMSA-N	290.319	1.955	50	40	CDGB	
CCOc1ccccc1OCc1ccc(C(=O)NN)o1	2554058	HYPXJMGSUPWWQD-UHFFFAOYSA-N	276.292	1.861	50	40	CDGB	
O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)CCl	3886297	VLTRMJIHFUUWHZ-JTQLQIEISA-N	253.685	1.263	50	40	CDGB	in-vitro
CC(=O)NNC(=O)c1ccc(NC(=O)C(C)C)cc1	8558726	NYFNJQMRHGNXRT-UHFFFAOYSA-N	263.297	1.062	50	40	CDGB	
C[C@H]1CCCC[C@@H]1NC(=S)NNC(=O)C1CC1	7526836	BWTSONIZUQQLGC-WPRPVWTQSA-N	255.387	1.470	50	40	CDGB	
COc1cc(Br)cc(/C=C(\C#N)C(N)=O)c1	408875813	LCWSNOUIYZOBOE-KRXBUXKQSA-N	281.109	1.850	50	40	CDGB	
O=C(N/N=C/c1ccc(O)c(O)c1O)NC1CCCCC1	3236716	YBKYAWMZVVVKDQ-OVCLIPMQSA-N	293.323	1.769	50	40	CDGB	
O=C(O)/C=C/C(=O)NNc1nc2ccccc2s1	1588729	JTTHVPUTYNKGLC-AATRIKPKSA-N	263.278	1.380	50	40	CDGB	
N#C/C(=C\c1ccc2c(c1)OCO2)C(=O)NC1CC1	370463	RCPGVIMQLQXIOO-BJMVGYQFSA-N	256.261	1.601	50	40	CDGB	
OCCOC(CBr)CBr	1592139	OFSMCGQQTGRVGN-UHFFFAOYSA-N	261.941	1.154	50	40	CDGB	
CCCC[C@H](C(=O)NN)P(=O)(OCC)OCC	1720872	SOAQTELUNPCAAH-SECBINFHSA-N	266.278	1.801	50	40	CDGB	
O=[S@@](c1ccccc1O)[S@@](=O)c1ccccc1O	4411063	LIAWNNIXDQVCJS-ROUUACIJSA-N	282.342	1.928	50	40	CDGB	
Cc1c(C(=O)C(Cl)C(=O)c2cnn(C)c2C)cnn1C	100802707	YURGKNQPCKEJJL-UHFFFAOYSA-N	294.742	1.443	50	40	CDGB	
CC(C)(C)NC(=S)NNC(=O)c1ccccc1O	54922499	WTXLCFVBVWWXIX-UHFFFAOYSA-N	267.354	1.300	50	40	CDGB	
CCC1=C(C#N)[C@H](c2cccnc2)C(C(=O)OC)=C(N)O1	4708287	KVZIBJODRKBIRE-LBPRGKRZSA-N	285.303	1.726	50	40	CDGB	
C=CCNC(=O)/C(C#N)=C\c1cccc([N+](=O)[O-])c1	16790741	DKQSUAZAGHITHR-XFFZJAGNSA-N	257.249	1.804	50	40	CDGB	
C/C(=N\NC(=O)c1ccc(O)cc1O)c1cccc(N)c1	17009458	FEBFIPLHVVOAEB-RQZCQDPDSA-N	285.303	1.834	50	40	CDGB	
Cc1nc(COc2ccccc2Cl)ncc1C(=O)NN	223457811	YPQTWFISVULPCE-UHFFFAOYSA-N	292.726	1.621	50	40	CDGB	
Nc1ccccc1C(=O)N/N=C/c1ccccc1[N+](=O)[O-]	45701	OOGARSQLFQINFB-CXUHLZMHSA-N	284.275	1.941	50	40	CDGB	
Cc1ccsc1/C=N/NC(=O)Cn1nnc2ccccc21	73033	GMLDENGBMISLIX-OVCLIPMQSA-N	299.359	1.952	50	40	CDGB	
Cc1ccc(NC(=S)NNC(=O)CCC(=O)O)cc1	1894983	YDXKEFXJPXESSD-UHFFFAOYSA-N	281.337	1.177	50	40	CDGB	
COCc1n[nH]c2c1[C@H](c1ccncc1)C(C#N)=C(N)O2	4937503	RXFOPOKWJUUHQA-LLVKDONJSA-N	283.291	1.169	50	40	CDGB	
CC(=O)N1CCC[C@@H](CI)C1	79436842	UZNGRGPGIATBFB-QMMMGPOBSA-N	267.110	1.680	50	40	CDGB	
OB(O)c1ccc(OCc2ccc(Cl)c(Cl)c2)nc1	299861927	MEFDEMMTGXVIAC-UHFFFAOYSA-N	297.934	1.647	50	40	CDGB	
NNC(=O)CSCCn1ccc2c1CCCC2	5605195	VXCBHJOAWKQGLY-UHFFFAOYSA-N	253.371	1.090	50	40	CDGB	
NS(=O)(=O)c1ccc(Cl)c(NC(=O)CCl)c1	37012197	FODGSEJVGHBAOR-UHFFFAOYSA-N	283.136	1.165	50	40	CDGB	in-vitro
Cc1ccccc1NCC(=O)N/N=C/c1ccc(O)cc1O	436967	OKNCITWDKZLAPF-GIJQJNRQSA-N	299.330	1.968	50	40	CDGB	
Cc1cnc(C(=O)NNc2ccccc2[N+](=O)[O-])cn1	33026396	CKKWUTSGDIEOQN-UHFFFAOYSA-N	273.252	1.450	50	40	CDGB	
N#C/C(=C/c1cc2c(cc1Cl)OCO2)C(=O)NC(N)=O	409235417	PNRPOMJCFJZLBZ-XFSBKJJWSA-N	293.666	1.171	50	40	CDGB	
CC[C@@H](C)/C(C)=N/NC(=O)Cn1nnc2ccccc21	7777134	LJHXNKYCFMNLRQ-YMQUWAGYSA-N	273.340	1.970	50	40	CDGB	
O=C(CCl)N1CCN(Cc2ccc3c(c2)CCO3)CC1	68577450	BESNLFXHJZITNF-UHFFFAOYSA-N	294.782	1.505	50	40	CDGB	in-vitro
O=C(OCCNCCCl)c1cccc([N+](=O)[O-])c1	1556502	WQNRRFVMVFJDLG-UHFFFAOYSA-N	272.688	1.580	50	40	CDGB	
COc1cc(C(=O)N(C)N(C)C)cc(OC)c1OC	1698056	NQVJVDSURHFNAQ-UHFFFAOYSA-N	268.313	1.261	50	40	CDGB	
C=CCNC(=O)C(=O)N/N=C/c1ccc(OCC=C)cc1	3057498	WFCLGXZUKULZOY-GZTJUZNOSA-N	287.319	1.004	50	40	CDGB	
CC1=C(C#N)[C@@H](c2ccc[n+](C)c2)C(C#N)=C(N)S1	496102	ZONMOXHOSACYLT-CYBMUJFWSA-N	269.353	1.833	50	40	CDGB	
O=C(COc1ccc(F)cc1)NNC(=O)C1CCCCC1	7764948	LSELIVAUAAIGMT-UHFFFAOYSA-N	294.326	1.932	50	40	CDGB	
NNC(=O)CCNc1ccc(Br)cc1	58853699	RVOBPLONRSIKJN-UHFFFAOYSA-N	258.119	1.241	50	40	CDGB	
N#CCC(=O)N/N=C(\CC(=O)C(F)(F)F)c1ccccc1	4060755	VFHMFYCKJAIAOI-VCHYOVAHSA-N	297.236	1.942	50	40	CDGB	
C[C@@H](Cl)C(=O)Nc1sc2c(c1C(N)=O)CCC2	8264225	DXJKBBKFCVPHAT-RXMQYKEDSA-N	272.757	1.902	50	40	CDGB	
Cc1ccccc1N(C(=O)CCl)[C@H]1C=CS(=O)(=O)C1	217385197	NFMMVZUAPFFEJU-NSHDSACASA-N	299.779	1.878	50	40	CDGB	
CC(C)(C)C(=O)n1cc(C(=O)NN)c2ccccc21	216949320	GWKNEBJZYGNUHC-UHFFFAOYSA-N	259.309	1.931	50	40	CDGB	
C/C(CC(=O)NC(C)C)=N\NC(=O)OC(C)(C)C	18173434	IOAFESRVZOKRLL-NTEUORMPSA-N	257.334	1.802	50	40	CDGB	
CC[C@@](C)(O)C#CCN(CCCl)CCCl	1703672	XKWJRGBSVVNGPH-LLVKDONJSA-N	252.185	1.930	50	40	CDGB	
Clc1nc(Cl)nc(NCCBr)n1	1722364	XQOWKLBBWFNUEH-UHFFFAOYSA-N	271.933	1.985	50	40	CDGB	
CCCC(=O)[C@H](C[C@@H](Cl)[N+](C)(C)C)C(=O)O	64219929	ZNDDVCUMPVORDL-WPRPVWTQSA-O	250.746	1.718	50	40	CDGB	
O=C(NNC(=O)[C@@H]1CC=CCC1)c1cccc([N+](=O)[O-])c1	12738230	RSGBOYCEHMVEFP-SNVBAGLBSA-N	289.291	1.712	50	40	CDGB	
O=C(NCCC1=CCCCC1)NNC(=O)c1cnccn1	11607505	LXTHUKOIMLGKLP-UHFFFAOYSA-N	289.339	1.311	50	40	CDGB	
CCOC(=O)NNC(=O)CCCOc1cccc(F)c1	48811221	VBJKPIAKSPGVQK-UHFFFAOYSA-N	284.287	1.762	50	40	CDGB	
NNC(=O)c1ccccc1NS(=O)(=O)c1cccs1	6146926	RVIPJODBXNVCTJ-UHFFFAOYSA-N	297.361	1.152	50	40	CDGB	
CNC(=S)NNC(=O)[C@H](C)Oc1ccc(Cl)cc1	4344224	JDLZCEUYNYHEBA-ZETCQYMHSA-N	287.772	1.232	50	40	CDGB	
N=C(CSS(=O)(=O)O)NCCCc1ccccc1	31723261	SXNMJYSGSPCIKA-UHFFFAOYSA-N	288.394	1.722	50	40	CDGB	
Cc1cc(/C=C(/C#N)C(=O)N2CCOCC2)cc(C)c1O	39400719	AERZDAQLJVYWEH-ZROIWOOFSA-N	286.331	1.775	50	40	CDGB	
O=C(CC(=O)NC1CCCCC1)N/N=C/c1ccccc1	335717	QEHOQOQDYCPLKQ-SFQUDFHCSA-N	287.363	1.976	50	40	CDGB	
CS(=O)(=O)N1CCCc2cc(C(=O)CCl)ccc21	3356943	XODMWNSSCCESPB-UHFFFAOYSA-N	287.768	1.820	50	40	CDGB	
O=C(N/N=C/c1ccsc1)[C@@H](O)c1ccccc1	2729086	KKOIYWIZOMCBRW-ACLQVGRQSA-N	260.318	1.932	50	40	CDGB	
Cc1cc(C(=O)NNC(=O)c2cn(C)c3ccccc23)on1	12690323	CLQZDPYBJQIOSY-UHFFFAOYSA-N	298.302	1.550	50	40	CDGB	
Cc1cccc(NNC(=O)C(=O)NNc2cccc(C)c2)c1	2305614	OVVVFQQHYUJXJH-UHFFFAOYSA-N	298.346	1.890	50	40	CDGB	
O=C(NNC(=O)[C@H]1CCCC[C@@H]1C(=O)O)C1CCCCC1	17023999	JFCXSGMCMKCTIL-RYUDHWBXSA-N	296.367	1.605	50	40	CDGB	
CC(=O)N(C[C@@H]1CCCN(C(=O)CCl)C1)C1CC1	79417156	ZCGDNFXNTDJVNF-LLVKDONJSA-N	272.776	1.475	50	40	CDGB	
Cc1ccc(C=O)n1Cc1cccc(C(=O)NN)c1	226032643	JQRHSDLLFCKSPX-UHFFFAOYSA-N	257.293	1.261	50	40	CDGB	
CC(C)NC(=O)CC(=O)N/N=C/c1ccccc1F	3057810	AQPMLSFEXRDUKJ-OVCLIPMQSA-N	265.288	1.191	50	40	CDGB	
CC(C)(C)c1nnc(NNC(=O)c2ccccc2)[nH]c1=O	7424198	JWQNDKIJROVZJM-UHFFFAOYSA-N	287.323	1.219	50	40	CDGB	
CCOc1ccc(NC(=O)/C(C#N)=C/N(C)C)cc1	103216394	GVNKWUJOVDLXJD-ZHACJKMWSA-N	259.309	1.993	50	40	CDGB	
O=C(Cc1cccs1)N/N=C1\C(=O)Nc2ccccc21	100752356	LWWZFXBUSAJXGL-UHFFFAOYSA-N	285.328	1.763	50	40	CDGB	
CCc1ccc(OCC(=O)NNC(=O)c2ccco2)cc1	3253151	XRWMWZPMZNUFIG-UHFFFAOYSA-N	288.303	1.682	50	40	CDGB	
Cn1nnnc1SCc1csc(C=C(C#N)C#N)c1	8306820	OGTLYSWDDFNOCA-UHFFFAOYSA-N	288.361	1.994	50	40	CDGB	
N#CC1=C([C-](C#N)C#N)NC(=O)C[C@H]1c1ccccc1	53684765	RFAQVTWMNOMGSN-LBPRGKRZSA-N	261.264	1.689	50	40	CDGB	
Cc1ccc(C)c(NC(=O)C(=O)N/N=C/c2ccco2)c1	59379117	INPJHPOJSZUBLR-CXUHLZMHSA-N	285.303	1.985	50	40	CDGB	
CCOc1cccc(/C=C(\C#N)C(=O)NCCOC)c1O	3323139	QHORPVFLXFSXBU-FMIVXFBMSA-N	290.319	1.460	50	40	CDGB	
O=C(CCl)N1CCN(C(=O)c2cccs2)CC1	3440646	FJIUKBLQTRCQGG-UHFFFAOYSA-N	272.757	1.271	50	40	CDGB	
O=C(Cc1cccc(F)c1)NNC(=O)c1cccnc1	13007056	XLWWOJPFZBUPPR-UHFFFAOYSA-N	273.267	1.224	50	40	CDGB	
O=C(Cc1ccccc1)NNC(=O)NC1CCCCC1	6338353	GDCIGRGOJQUKEZ-UHFFFAOYSA-N	275.352	1.892	50	40	CDGB	
CC1=C(C#N)C(=O)N(C)C(=O)/C1=C\Nc1ccc(F)cc1	17123261	UZRPOBHHRMEKLA-JYRVWZFOSA-N	285.278	1.960	50	40	CDGB	
CC(=O)NNC(=O)CSc1cc(C)c2ccccc2n1	9379217	GKSOFMGAJSCEHY-UHFFFAOYSA-N	289.360	1.803	50	40	CDGB	
COOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OOC	195755346	NJLIFGMZCRECMY-UHFFFAOYSA-N	296.128	1.866	50	40	CDGB	
CC1(C)C(=O)[C@@H](Br)C(=O)[C@H]1Br	140202316	SARUQYPAULJFPJ-WVZVXSGGSA-N	283.947	1.691	50	40	CDGB	
CC(C)Oc1nn(C)cc1NC(=O)CBr	256051304	IPJJMAKTEPQSLI-UHFFFAOYSA-N	276.134	1.541	50	40	CDGB	
CCS(=O)(=O)CC(=O)NNc1cccc(Cl)c1	48890522	OOTWMGISDHRCJI-UHFFFAOYSA-N	276.745	1.218	50	40	CDGB	
CN(C)c1ccc(/C=N\NC(=O)c2ccccc2O)o1	13113841	QGCOAVAQFDGRTE-DHDCSXOGSA-N	273.292	1.815	50	40	CDGB	
CCCCC(=O)NNC(=O)c1ccccc1OC	4838819	MZGGBOPQIWEKQE-UHFFFAOYSA-N	250.298	1.646	50	40	CDGB	
CC(=O)OCOC(=O)Oc1ccc([N+](=O)[O-])cc1	135665157	BFKLBUHJBIEJDG-UHFFFAOYSA-N	255.182	1.631	50	40	CDGB	
O=C(O)c1nc(CCl)n(-c2ccc(F)cc2)n1	52508198	AIRRVKYQMITZJP-UHFFFAOYSA-N	255.636	1.843	50	40	CDGB	in-vitro
CCCc1cc(C(=O)NNC(=O)CCC(=O)O)cs1	2735923	POSPOZXKHGHMMM-UHFFFAOYSA-N	284.337	1.326	50	40	CDGB	
Cn1cccc1CC(=O)NNC(=O)NC1CCCCC1	3192674	HWFACQPSNRLIGN-UHFFFAOYSA-N	278.356	1.231	50	40	CDGB	
Cc1ccsc1/C=N/NC(=O)[C@H]1CCCCN1C	1022813	SYLRJILFGAFYLD-ZECSTPGPSA-N	265.382	1.991	50	40	CDGB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(CCl)n2CCC	3284942	LIGCQQYVLYWBEK-UHFFFAOYSA-N	298.774	1.835	50	40	CDGB	
CCN(CC)c1ccc(/C=N/NC(=O)CC#N)c(OC)c1	4739135	MQQNSRMJNMJOAH-GZTJUZNOSA-N	288.351	1.905	50	40	CDGB	
COCCc1ccc(C(=O)NN)n1Cc1ccccc1	226030850	OZPBAPDBONDUOF-UHFFFAOYSA-N	273.336	1.329	50	40	CDGB	
COc1ccc(/C=N/NC(=O)c2ccn(C)n2)cc1	31041	RBPWWAIMUYNFIB-NTEUORMPSA-N	258.281	1.193	50	40	CDGB	
CN(C)c1ccc(/C=N/NC(=O)c2ccccc2O)o1	185699	QGCOAVAQFDGRTE-OQLLNIDSSA-N	273.292	1.815	50	40	CDGB	
O=C1N[C@@H](Cc2ccc(OC(F)(F)F)cc2)C(=O)O1	1772714880	BJOVJBLLXRZRRT-QMMMGPOBSA-N	275.182	1.763	50	40	CDGB	
C/C(=N\NC(=O)CCC(=O)O)c1cccc([N+](=O)[O-])c1	16791113	WEOHZRWECRFOCK-MDWZMJQESA-N	279.252	1.300	50	40	CDGB	
COc1cc(/C=N/NC(=O)C2CC2)cc(OC)c1O	2790394	OGJVQNWSMKBGGE-VGOFMYFVSA-N	264.281	1.270	50	40	CDGB	
COCC(=O)NNC(=S)Nc1ccc(Cl)cc1	6490493	XGIILDDMEWDZLQ-UHFFFAOYSA-N	273.745	1.304	50	40	CDGB	
O=C(CCl)NCCOc1ccc2c(c1)CCC2	41323893	YZCRYHLWIVCWMA-UHFFFAOYSA-N	253.729	1.909	50	40	CDGB	
Nc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1	3154528	PFJOKYASHWTFHI-CXUHLZMHSA-N	284.275	1.941	50	40	CDGB	
O[C@@H]1[C@H]2[C@@H]3[C@@H]4[C@H]5C[C@@H]3[C@@H]1[C@@H]5[C@H]2[C@@H]4I	100938893	RXTXQWBRGIFYJK-XOKAKHORSA-N	288.128	1.539	50	40	CDGB	
O=C(NNC(=O)C1CC1)c1cc(-c2ccccc2)on1	27257384	PXKYMVZZVOIMGF-UHFFFAOYSA-N	271.276	1.513	50	40	CDGB	
N#CCCN(C(=O)CCl)c1ccc2c(c1)OCCO2	3888023	GLDJSVHDOXCYPT-UHFFFAOYSA-N	280.711	1.943	50	40	CDGB	
N=C(CSS(=O)(=O)O)NC[C@H]1C[C@@H]2CC[C@H]1C2	5600477	HAKZCKGHHUUXDJ-HRDYMLBCSA-N	278.399	1.525	50	40	CDGB	
CCOC(=O)/C(C#N)=C(/C)[C@@H](CC)C(=O)OCC	1733035	WHKRUZURGGDBGZ-QLWWJYNRSA-N	253.298	1.979	50	40	CDGB	
O=C(NNC(=O)C1CCC1)c1ccc2ccccc2n1	21008067	ZQDQGTWZNWBJLI-UHFFFAOYSA-N	269.304	1.796	50	40	CDGB	
CCOc1ccc(/C(C)=N\NC(N)=O)cc1[N+](=O)[O-]	107715649	ZYLJHGJCVNCUSB-QPEQYQDCSA-N	266.257	1.386	50	40	CDGB	
CCN1C(=O)/C(=N\NC(=O)c2ccccn2)c2ccccc21	5909367	RGAWSYCFJNGWTP-JXAWBTAJSA-N	294.314	1.582	50	40	CDGB	
CC[C@@H](C)NC(=O)C(=O)N/N=C/c1ccc(N(C)C)cc1	408970098	AQIZKQWYLBBGPK-HPUUJOOBSA-N	290.367	1.117	50	40	CDGB	
COCC1=C(C(=O)OC)[C@H](c2ccco2)C(C#N)=C(N)O1	4474172	ATRMYBXGJUHLTG-NSHDSACASA-N	290.275	1.161	50	40	CDGB	
O=C(Cl)c1ccc([N+](=O)[O-])c(N2CCOCC2)c1	57351653	ZNMIUHXQXZWTOS-UHFFFAOYSA-N	270.672	1.810	50	40	CDGB	
CC/C(=N/NC(=O)c1cc(C)n[nH]1)c1ccc(O)cc1	6493189	SZGCAJNUQUVPIY-VBKFSLOCSA-N	272.308	1.968	50	40	CDGB	
O=C=NS(=O)(=O)c1ccc(OC(F)(F)F)cc1	80822516	RKTPKWAYMHIIPJ-UHFFFAOYSA-N	267.184	1.610	50	40	CDGB	
CC1=CC(=O)OC(=O)/C1=N/Nc1ccc(N(C)C)cc1	104352630	JBOZRZFJHAFGPC-DTQAZKPQSA-N	273.292	1.550	50	40	CDGB	
CN1CCC(=NNC(=O)COc2ccccc2)CC1	58189441	TTWHYOOPBRALAH-UHFFFAOYSA-N	261.325	1.263	50	40	CDGB	
COc1cc2c(N)c(C(=O)NN)cnc2cc1Cl	64874599	YBXUOSOBTKOOHN-UHFFFAOYSA-N	266.688	1.083	50	40	CDGB	
C/C(=N\NC(=O)CC1(C)OCCO1)c1ccc(C)cc1	5539414	KNDSERRAJKPRCL-FOWTUZBSSA-N	276.336	1.988	50	40	CDGB	
O=C1Nc2ccc(F)cc2/C1=N\NC(=O)c1ccccc1	15018524	HYCCYZPTLPQYOH-UHFFFAOYSA-N	283.262	1.912	50	40	CDGB	
NC(=O)CCN(C(=O)CCl)c1ccc(F)cc1	8855837	NVKKHWGEEJXFIS-UHFFFAOYSA-N	258.680	1.273	50	40	CDGB	
Cc1ccc(C(=O)N/N=C/c2ccc(O)cc2O)o1	9028251	OIJZKFNCWTYKNZ-VGOFMYFVSA-N	260.249	1.763	50	40	CDGB	
CCc1[nH]nc2c1C1(CCOCC1)C(C#N)=C(N)O2	1423743	MKLJIZHQFFIBKX-UHFFFAOYSA-N	260.297	1.107	50	40	CDGB	
C[C@@H](Cl)C(=O)NCCC(=O)Nc1ccccc1	8732999	AKCNKTLCVGTIDJ-SECBINFHSA-N	254.717	1.759	50	40	CDGB	
CCOc1ccc(/C=N/NC(=O)c2nonc2C)cc1	222258	HMSOFAXXPFRQES-RIYZIHGNSA-N	274.280	1.541	50	40	CDGB	
CNC(=S)NNC(=O)c1cccc2ccccc12	127610	KWLQEJAORWVSIA-UHFFFAOYSA-N	259.334	1.579	50	40	CDGB	
O=C(COc1ccccc1)NNC(=O)NC1CCCCC1	2767414	BTHIKVYHTSBQJC-UHFFFAOYSA-N	291.351	1.729	50	40	CDGB	
COc1ccc(/C=C(\C#N)C(=O)N2CCOCC2)cc1	12340143	BALDQACWJQTHBW-JLHYYAGUSA-N	272.304	1.461	50	40	CDGB	
O=C(NNC(=O)[C@@H]1C[C@H]2CC[C@H]1C2)c1ccccc1O	108985290	PKMKIKHFJWOXQU-JBLDHEPKSA-N	274.320	1.589	50	40	CDGB	
NC(=S)NNC(=O)/C=C\c1ccc(Cl)cc1	62714399	LACXLBQGULGOPT-UTCJRWHESA-N	255.730	1.218	50	40	CDGB	
CC(C)=C[C@H]1[C@@H](C(=O)NNC(=O)C2CC2)C1(C)C	57160077	CCVRDKCBOIDBML-QWRGUYRKSA-N	250.342	1.782	50	40	CDGB	
CC(/C=N/Nc1ccc(C(=O)O)cc1)=N/NC(=O)CC#N	17063206	MYZPNMNTOPUKOS-MICXRRPDSA-N	287.279	1.188	50	40	CDGB	
COc1cc(/C=C(\C#N)C(N)=O)ccc1OC(C)C	3570181	AEIFOTVPNHBBGZ-IZZDOVSWSA-N	260.293	1.875	50	40	CDGB	
CSC1=C(C(N)=O)C2(CCCCC2)C(C#N)=C(N)N1	4094766	YYJPHEHNPVMBKD-UHFFFAOYSA-N	278.381	1.294	50	40	CDGB	
CCCCNC(=S)NNC(=O)c1ccoc1C	13470820	BHGDZHMBIYBJAO-UHFFFAOYSA-N	255.343	1.497	50	40	CDGB	
N#CC(C#N)=CNCc1nc(-c2cccs2)no1	49419548	GVTBDOUGEXSQKE-UHFFFAOYSA-N	257.278	1.819	50	40	CDGB	
COc1ccccc1[C@@H]1C(C#N)=C(N)NC(S)=C1C#N	13739583	UJVJFYGQKRHXKQ-GFCCVEGCSA-N	284.344	1.741	50	40	CDGB	
C[C@@]1(C(=O)NCc2ccccn2)C[C@H]1Br	5330464	KXTFHEYUCOFKOO-MWLCHTKSSA-N	269.142	1.871	50	40	CDGB	
Cc1occc1C(=O)NNC(=O)Cc1cccc(F)c1	16512191	HWZXYOIQBMMHQP-UHFFFAOYSA-N	276.267	1.731	50	40	CDGB	
CO[Si](OC)(OC)c1ccc(Br)cc1	196813042	BRXDAEMGSYZHGK-UHFFFAOYSA-N	277.190	1.534	50	40	CDGB	
COC(=O)c1ccc(NC(=O)CSC#N)cc1	98063978	ZESPWXAIJZSXSN-UHFFFAOYSA-N	250.279	1.626	50	40	CDGB	
NNC(=O)c1[nH]nc2c1CC/C2=C\c1ccccc1	96839137	XIEWYWRCNYIOFV-CSKARUKUSA-N	254.293	1.500	50	40	CDGB	
Cn1ccc(C(=O)N/N=C/c2ccc(Cl)cc2)n1	6219441	VFPVRKXWRUJGLV-RIYZIHGNSA-N	262.700	1.837	50	40	CDGB	
Cc1[nH]nc2c1[C@]1(CCN(C)C[C@@H]1C)C(C#N)=C(N)O2	4625814	SZRRCCQUNQEPKA-RTHLEPHNSA-N	273.340	1.014	50	40	CDGB	
CC(=O)OCCO[C@H](CCl)CBr	1592146	UPZDBPNIWVTPPK-ZETCQYMHSA-N	259.527	1.568	50	40	CDGB	
CCO[C@@H]1NC(/N=C\c2ccc(OC)cc2)=C(C#N)[C@H]1C#N	104312247	KSCNNVYHYRIWMR-IGJDGKQOSA-N	296.330	1.955	50	40	CDGB	
CN(C)/C=N/NC(=O)c1cc(-c2ccc(F)cc2)[nH]n1	57509550	SRDONTMHXZXSJI-OVCLIPMQSA-N	275.287	1.451	50	40	CDGB	
N#CC1=C(N)n2ncnc2N[C@H]1c1ccc(F)cc1	3907207	KMAYAXIODGEDND-JTQLQIEISA-N	256.244	1.235	50	40	CDGB	
CC(=O)C1=C[C@H](Br)[C@H]([N+](=O)[O-])S1	9203933	AJEIXETYFABTDA-UJURSFKZSA-N	252.089	1.572	50	40	CDGB	
Cc1cc(C)c2c(c1)N=C(O)/C2=N\NC(=O)c1cnccn1	6683654	ZNYMVUJKWPIYLO-UHFFFAOYSA-N	295.302	1.829	50	40	CDGB	
N#C/C(=C\c1ccc(O)cc1O)C(=O)NC[C@@H]1CCCO1	408735808	XZIOENBZZJUTIO-VKUYVZBCSA-N	288.303	1.300	50	40	CDGB	
Cc1ccc(/C=N\NC(=O)CNC(=O)c2ccccc2)cc1	31729825	YTSHSKRWVYFSLD-ODLFYWEKSA-N	295.342	1.875	50	40	CDGB	
Cc1cc(C)n2nc(C(=O)N/N=C/c3ccccc3)nc2n1	195945	YIEYORZZYAQPJM-CXUHLZMHSA-N	294.318	1.505	50	40	CDGB	
CC(C)(C)[Si](C)(C)OCc1cc(C(=O)NN)no1	201799475	FJFDRLZAYSGCAA-UHFFFAOYSA-N	271.393	1.800	50	40	CDGB	
COc1ccc(/C=N/NC(=O)c2ccccn2)c(OC)c1	227912	SUCJEAVQROOYHW-LICLKQGHSA-N	285.303	1.863	50	40	CDGB	
O=C1C=C(NNC(=O)c2cccnc2)C[C@H](c2ccco2)C1	302787	MWGQTFCXCHHPEG-LBPRGKRZSA-N	297.314	1.940	50	40	CDGB	
Cc1nnnn1[C@@H]1CCCC[C@@H]1I	1712381	COCIVPMROVAMHC-JGVFFNPUSA-N	292.124	1.900	50	40	CDGB	
CC(C)CCC1(CCCl)C(=O)NC(=O)NC1=O	1752215	HNRZCUMMJSZSMO-UHFFFAOYSA-N	260.721	1.404	50	40	CDGB	
COc1cccc(NC(=O)CCNC(=O)[C@@H](C)Cl)c1	8733187	RPLDUJKFRJZDEH-SECBINFHSA-N	284.743	1.767	50	40	CDGB	
CC(C)OCCCNC(=O)C(=O)N/N=C/c1cccs1	59483188	FMDHVYVWFPJQQO-OQLLNIDSSA-N	297.380	1.130	50	40	CDGB	
O=C(Cc1ccccc1Cl)NNC(=O)c1cccnc1	13001523	WWSCVMDEMNNDCP-UHFFFAOYSA-N	289.722	1.739	50	40	CDGB	
C[C@H]1C[C@@H]1C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1	17329879	VBJPNIMMUINODV-XVKPBYJWSA-N	263.253	1.012	50	40	CDGB	
O=C(NNC(=O)c1ccc2[nH]cnc2c1)c1ccccc1	6909250	CFPUZDXBAPTJIY-UHFFFAOYSA-N	280.287	1.638	50	40	CDGB	
COc1ccc(C(=O)N/N=C(\N)c2ccco2)cc1	32647047	NYZKROWRBVRWRY-UHFFFAOYSA-N	259.265	1.339	50	40	CDGB	
N#C/C(=C/c1ccc(Cl)s1)C(=O)NC(N)=O	409246011	CKSXGFYTLVERAY-HYXAFXHYSA-N	255.686	1.503	50	40	CDGB	
Cc1cc(Br)c(OCC(=O)NN)cc1C	216908126	ZZLKFXNUOVKADO-UHFFFAOYSA-N	273.130	1.435	50	40	CDGB	
O=C(CCl)NNC(=O)c1ccc(Cl)cc1Cl	5756756	GYTBHWHVEUKKPH-UHFFFAOYSA-N	281.526	1.993	50	40	CDGB	
COCCCNC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1	6366610	KGZQARRYBIOFEV-SDNWHVSQSA-N	287.363	1.812	50	40	CDGB	
CCOc1cccc(/C=N/NC(=O)c2ccccn2)c1O	227850	DFECHXGXQKLMOW-LICLKQGHSA-N	285.303	1.950	50	40	CDGB	
CN(C)c1ccc(/C=C(\C#N)C(=O)N2CCC2)cc1	32817928	DGZHGCHZVMAKPU-JLHYYAGUSA-N	255.321	1.892	50	40	CDGB	
CCOc1ccc(/C=N/NC(=O)C(=O)N[C@@H](C)CC)cc1	7812301	YPRFCNYSDACJHR-YAFRSCOQSA-N	291.351	1.450	50	40	CDGB	
N#CC1=C(C(C#N)C#N)NC(=O)C[C@@H]1c1ccccc1	32916698	DJPYHQPCOJWGCL-GFCCVEGCSA-N	262.272	1.731	50	40	CDGB	
O=C(NN[C@@H]1/C(=N\O)[C@H]2CC[C@@H]1C2)c1ccccc1	100964859	JSIOGDDMMPRBAU-JILMOGERSA-N	259.309	1.550	50	40	CDGB	
CCOC(=O)NNS(=O)(=O)c1cc(C)sc1C	12773736	KNYLZRYFBRGBLA-UHFFFAOYSA-N	278.355	1.304	50	40	CDGB	
Cn1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)n1	4728757	JCWFVCYWSXJPDP-MDWZMJQESA-N	273.252	1.092	50	40	CDGB	
COC(=O)[C@@H](Br)CC(=O)OC(C)(C)C	21999527	RMYNMVDLUFHECX-LURJTMIESA-N	267.119	1.655	50	40	CDGB	
NC(=S)NNC(=O)c1ccc(Cl)cc1Cl	27841492	HUWZDQPVJGAOFZ-UHFFFAOYSA-N	264.137	1.471	50	40	CDGB	
CS(=O)(=O)[C@@H](Br)[C@H](O)c1cccc(F)c1	96519037	TVEPBPOVONVXGR-RKDXNWHRSA-N	297.145	1.625	50	40	CDGB	
Cc1ccsc1C(=O)NNC(=O)c1ccncc1	5423293	YUGQDDYRQAPNMV-UHFFFAOYSA-N	261.306	1.526	50	40	CDGB	
Cc1ccc2c(c1)/C(=N/NC(N)=S)C(=O)N2CCCl	13764297	ZJRLKQDESFAFPJ-GDNBJRDFSA-N	296.783	1.118	50	40	CDGB	
O=C(CSc1ncccn1)N/N=C/c1ccco1	63254	JTFXFZJRJAMSAZ-VGOFMYFVSA-N	262.294	1.312	50	40	CDGB	
C=CCNC(=O)/C(C#N)=C/c1ccc([N+](=O)[O-])cc1	2678341	ZWUGHTFXTPTERB-DHZHZOJOSA-N	257.249	1.804	50	40	CDGB	
CCOc1cc(/C=N/NC(N)=O)cc(Cl)c1OC	7894858	YWRISFPRWBDGLG-MKMNVTDBSA-N	271.704	1.750	50	40	CDGB	
O=c1cccc2n1C[C@H]1C[C@H]2CN(CCCN=C=S)C1	101215297	UQILZNTYUBFCSS-STQMWFEESA-N	289.404	1.760	50	40	CDGB	
CCOC(=O)NNC(=O)CCc1ccc(OC)cc1	21770489	OKUOWGRAQYGKFT-UHFFFAOYSA-N	266.297	1.405	50	40	CDGB	
CCOC(=O)c1nnsc1NC(=O)NCCCl	2217341	PJLFKVLIOUZBES-UHFFFAOYSA-N	278.721	1.075	50	40	CDGB	
Cc1c(/C=C(\C#N)C(=O)Nc2nccs2)cnn1C	17007158	XEEIPRTUMUOYJY-WEVVVXLNSA-N	273.321	1.731	50	40	CDGB	
CC(C)[C@@H](N)C(=O)N/N=C/c1cccc2cccnc12	5112244	BFZMTERAKYAXJE-AGZSBTIMSA-N	270.336	1.668	50	40	CDGB	
COCc1n[nH]c2c1[C@@H](c1ccco1)C(C#N)=C(N)O2	5817874	WUBDBSPEBSCSLB-SNVBAGLBSA-N	272.264	1.367	50	40	CDGB	
CN(C)C(=O)/C(C#N)=C\c1ccc(N2CCCC2)o1	408859999	WXBQPQOUOHHQHH-LUAWRHEFSA-N	259.309	1.875	50	40	CDGB	
Cc1nn(C)c(C(=O)CBr)c1[N+](=O)[O-]	39321064	ZSCMSZCQGHZSRS-UHFFFAOYSA-N	262.063	1.214	50	40	CDGB	
CS(=O)(=O)[C@H](Cl)C(=O)c1cccc(F)c1	96517769	SQWIJNJJCFRJNA-VIFPVBQESA-N	250.678	1.618	50	40	CDGB	
Cc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1	124352	OEDLTWOIZLEEOS-LICLKQGHSA-N	293.330	1.890	50	40	CDGB	
O=C(CNc1ccc(F)cc1)N/N=C/c1ccco1	252177	VOVBGKNYBVNZJZ-LZYBPNLTSA-N	261.256	1.981	50	40	CDGB	
O=[N+]([O-])c1ccc([S@@](=O)CCCl)c([N+](=O)[O-])c1	1712888	HTYNGAPVKVYOCO-QGZVFWFLSA-N	278.673	1.849	50	40	CDGB	
COc1ccc(Br)cc1/C=N/NC(C)=O	5283457	WVGMBXCYXDXHAR-WUXMJOGZSA-N	271.114	1.928	50	40	CDGB	
C/C(=N\NC(=O)[C@H]1COc2ccccc2O1)c1ccncc1	6303442	ZFEIFXQTZIGEHW-CLXYIWAZSA-N	297.314	1.762	50	40	CDGB	
Cc1ccc(NC(=O)CCNC(=O)CCl)cc1C	8733225	SJHBNLRVYWYQPO-UHFFFAOYSA-N	268.744	1.987	50	40	CDGB	
Cc1cc(C(=O)NNC(=O)NCc2cccnc2)c(C)o1	29657401	QLEMBKWHFAQSBS-UHFFFAOYSA-N	288.307	1.436	50	40	CDGB	
O=C(NNC(=O)c1cccs1)c1ccc(O)cc1	325241	XFIZQAJYJDVWPZ-UHFFFAOYSA-N	262.290	1.529	50	40	CDGB	
CC(C)COc1ccc(-c2cn(CC(=O)NN)cn2)cc1	494012	UJRHNTUHGNACAZ-UHFFFAOYSA-N	288.351	1.575	50	40	CDGB	
CCc1ccccc1NC(=O)CNC(=O)CCl	12480134	VAUHMZRQSKDSOT-UHFFFAOYSA-N	254.717	1.543	50	40	CDGB	in-vitro
CCC(=O)NNC(=O)c1ccccc1-n1cccc1	1394345	MWQCFVJNKIMHJI-UHFFFAOYSA-N	257.293	1.648	50	40	CDGB	
NC(=O)N/N=C1\[C@H]2[C@@H]3C[C@H]4[C@H]2[C@H]2[C@@H](Br)[C@H]4[C@H]3[C@H]12	104202632	WLDWXNQDVDIUJY-MKDMSFCNSA-N	296.168	1.162	50	40	CDGB	
O=C(N/N=C/c1ccccc1Cl)OCN1CCOCC1	23382845	PICLQQLMTSOICP-OQLLNIDSSA-N	297.742	1.690	50	40	CDGB	
Cc1noc(C(C)C)c1C(=O)NNC(=O)C1CC1	61478043	QIXFQTOYSRJLRS-UHFFFAOYSA-N	251.286	1.277	50	40	CDGB	
CSc1nc(NC(C)C)c2cc(C(=O)NN)sc2n1	223464811	VMESIJNRVFPTPJ-UHFFFAOYSA-N	297.409	1.837	50	40	CDGB	
C[C@@H]1CC(C)(C)N(CC(=O)NN)c2ccc(F)cc21	223189801	FWYVETZENIXDQN-SECBINFHSA-N	265.332	1.908	50	40	CDGB	
CCCNNC(=O)C(O)(c1ccccc1)c1ccccc1	5008049	VHXVQVYPRKPNKA-UHFFFAOYSA-N	284.359	1.953	50	40	CDGB	
COc1ccc(C(=O)NN)cc1OCc1cccnc1	226321044	XYRXANSCMYBQEY-UHFFFAOYSA-N	273.292	1.273	50	40	CDGB	
Cc1cc(C(=O)N/N=C/c2cccc(C)c2O)[nH]n1	5687271	YAYPBXGGPGQACR-VGOFMYFVSA-N	258.281	1.496	50	40	CDGB	
C[C@H](Cl)C(=O)N[C@H](CO)Cc1ccc(Cl)cc1	1857795188	SAJKLTUJSCIVPD-KWQFWETISA-N	276.163	1.987	50	40	CDGB	
CC(=O)N[C@@H]1CCCC[C@@H]1I	1712342	AQHJTLKPAIHCNL-JGVFFNPUSA-N	267.110	1.869	50	40	CDGB	
C/C(=N/NC(=O)[C@@H]1COc2ccccc2O1)c1ccco1	4899332	CZWGYOHMBRFRJN-FBKCMUNRSA-N	286.287	1.960	50	40	CDGB	
O[C@H](CBr)C[n+]1cccc2ccccc21	6584163	RHNWBAPGAOOMEJ-LLVKDONJSA-N	267.146	1.883	50	40	CDGB	
CCN(C[C@@H]1CCCN(C(=O)CCl)C1)C(C)=O	83320882	ZCZPDIPLVFJRPR-NSHDSACASA-N	260.765	1.332	50	40	CDGB	
O=C1N[C@@H](c2cccc(Br)c2)C(=O)O1	1772714659	FKAPXKBKFUHXQX-ZETCQYMHSA-N	256.055	1.757	50	40	CDGB	
Cc1ccsc1/C=N/NC(=O)C(=O)N1CCCCCC1	5748621	QIEUDTWQIQNUTB-XNTDXEJSSA-N	293.392	1.909	50	40	CDGB	
N#CC(/C=C1\Nc2ccccc2C1=O)=C(/N)N1CCOCC1	18021090	NDAWIUDLPXOAKN-NDNZGNGMSA-N	296.330	1.205	50	40	CDGB	
CCOC(=O)N1CC[C@]2(OC)OC(C#N)=CC[C@H]12	4267957	GRSPDNHDDNFAMO-JQWIXIFHSA-N	252.270	1.388	50	40	CDGB	
O=C(NNC(=O)c1ccccn1)c1ccc2ncsc2c1	9428773	LZCWMCBUWYTQFD-UHFFFAOYSA-N	298.327	1.766	50	40	CDGB	
Cc1ccc(CN2C[C@@H](C(=O)NN)Oc3ccccc32)cc1	225331083	HEIGMYRGRCZXBJ-INIZCTEOSA-N	297.358	1.753	50	40	CDGB	
O=C1[C@@H]2[C@H]3[C@@H]4C[C@@H]2[C@H]2[C@H]4[C@@H](I)[C@@H]3[C@H]12	261361209	IRTOMIWBDXSHMN-NUANJEPISA-N	286.112	1.747	50	40	CDGB	
N#C/C(=C\c1cccc(F)c1)c1nn(CCO)c(N)c1C#N	5757006	LUGBQWDTAHWNMN-IZZDOVSWSA-N	297.293	1.533	50	40	CDGB	
C=CCNC(=O)C(=O)N/N=C/c1ccc(C(C)(C)C)cc1	5379877	NLAIMPMKHYEWCH-WOJGMQOQSA-N	287.363	1.736	50	40	CDGB	
C/C(=N\NC(=O)CSc1nc[nH]n1)c1cccs1	5370112	RXDQSHWYUFNNAX-NTUHNPAUSA-N	281.366	1.499	50	40	CDGB	
O=C1O[C@@H]2[C@H](I)[C@H]3[C@H]4CC[C@H]3[C@@H]2[C@H]14	104271896	AXJLIBVTGUIXGP-DHLNZZEGSA-N	290.100	1.617	50	40	CDGB	
Cc1cc(C(=O)NNC(=O)c2n[nH]c3ccccc23)c(C)o1	5270062	HIVTYXYPKRCEEZ-UHFFFAOYSA-N	298.302	1.848	50	40	CDGB	
O=C(CN1Cc2ccccc2C1)N/N=C/c1ccc(O)cc1	409199090	NRTCPAGVPZRWFQ-GIJQJNRQSA-N	295.342	1.858	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)c2ccc(=O)n(C)c2)cc1	109198	JRTURHKCCBVQKX-CXUHLZMHSA-N	269.304	1.458	50	40	CDGB	
NNC(=O)[C@@H]1CCN1C(c1ccccc1)c1ccccc1	1757000	HRIJONGMKKNCCD-HNNXBMFYSA-N	281.359	1.840	50	40	CDGB	
CC(=O)Oc1c(C)cc([N+](=O)[O-])c(C)c1C(=O)O	100684281	DQMILHXZYGMSGL-UHFFFAOYSA-N	253.210	1.835	50	40	CDGB	
O=C(N/N=C/c1cccc(O)c1O)c1cccnc1	3274769	SALZHLZHCFLGEQ-OVCLIPMQSA-N	257.249	1.257	50	40	CDGB	
Cc1ccc(N2C(=O)[C@@H](C)S/C2=C(/C#N)C(N)=O)cc1	5572683	PEWGTCOCZXPYAE-CSCQJOBLSA-N	287.344	1.684	50	40	CDGB	
CN(NC(=O)c1n[nH]c(=O)c2ccccc12)c1ccccc1	8134287	OWTPBZOZXQEZLT-UHFFFAOYSA-N	294.314	1.704	50	40	CDGB	
N#C/C(=C/c1ccc(C(F)(F)F)cc1)C(=O)NC(N)=O	409247111	BWJGBVXJGNBMKN-YVMONPNESA-N	283.209	1.807	50	40	CDGB	
O=C(CNC(=O)c1ccccc1)NN=Cc1ccc(O)cc1	16701336	NVOMBLMJPMYCCS-UHFFFAOYSA-N	297.314	1.272	50	40	CDGB	
CCNc1nc(Cl)nc(N(NC(C)=O)C(C)C)n1	347836	ZBDVYHHUPUPFQJ-UHFFFAOYSA-N	272.740	1.223	50	40	CDGB	
Cc1csc(CN2CCN(C(=O)[C@H](C)Cl)CC2)n1	21687125	OENSMKNEXIUGIG-JTQLQIEISA-N	287.816	1.723	50	40	CDGB	
CC(C)(O)[C@H](I)C[n+]1ccccc1	1873447	KMIZBJVHOZAFMD-SECBINFHSA-N	292.140	1.549	50	40	CDGB	
COCCCNC(=O)/C(C#N)=C/c1ccccc1OC	6579796	WETMXVJOZUSXPR-JLHYYAGUSA-N	274.320	1.755	50	40	CDGB	
COC(=O)CN(C)[P@@]1(=O)NCc2ccccc2N1	100992995	KQFPCQNMMMXPGH-GOSISDBHSA-N	269.241	1.415	50	40	CDGB	
O=C(NNc1nc(C(=O)O)cs1)c1ccccc1	1415083	DWBNNVVSYLGWKZ-UHFFFAOYSA-N	263.278	1.598	50	40	CDGB	
CC1(C)C[C@@]2(C[C@H](CBr)OC2=O)C(=O)O1	1409900	ZMUXXCGJGBEFQI-LHLIQPBNSA-N	277.114	1.409	50	40	CDGB	
Cc1ccc(C(=O)NNc2ncnc3[nH]cnc23)cc1	3956685	HEMQBBHBZDLQHQ-UHFFFAOYSA-N	268.280	1.418	50	40	CDGB	
CCCCCC(=O)NNC(=S)NC[C@H]1CCCO1	6851856	QYFVPHIPKOGHQL-SNVBAGLBSA-N	273.402	1.241	50	40	CDGB	
CC(C)(C)OC(=O)N/N=C/c1c(N)ncnc1Cl	91293265	IQYKZYJEZUFSMT-SYZQJQIISA-N	271.708	1.571	50	40	CDGB	
CC(=O)N(C1CC1)[C@H]1CCCC[C@@H]1NC(=O)CCl	79417174	MKMWSESVJKEDME-RYUDHWBXSA-N	272.776	1.664	50	40	CDGB	
O=C1N[C@H](Cc2ccc(C(F)(F)F)cc2)C(=O)O1	1772714767	SOSWAIWLTSGHQE-MRVPVSSYSA-N	259.183	1.883	50	40	CDGB	
CC(C)Oc1ccc(C(=O)NNC(=O)[C@@H]2C[C@@H]2C)cc1	17293564	SFJSNASBTCWRGB-GXFFZTMASA-N	276.336	1.891	50	40	CDGB	
CCCCNC(=O)C(=O)N/N=C/c1ccc(O)c(Cl)c1	6647816	ZUACAUURRHWIHL-LZYBPNLTSA-N	297.742	1.412	50	40	CDGB	
CCC(=O)NNC(=O)c1cc(-c2ccc(OC)cc2)[nH]n1	9466616	JPBREPSVTJWEIE-UHFFFAOYSA-N	288.307	1.256	50	40	CDGB	
O=C(NNC(=S)NC1CCCCC1)c1ccncc1	6119165	BZJBTKCHRRSRRW-UHFFFAOYSA-N	278.381	1.523	50	40	CDGB	
CCOC(=O)c1ccc(NC(=S)NNC(=O)CC)cc1	6388723	CYXYCXDLUGVUPU-UHFFFAOYSA-N	295.364	1.591	50	40	CDGB	
COc1ccc(-c2nnc(NC(=O)CCl)o2)cc1	38213313	TUTXAZBZYVPMTO-UHFFFAOYSA-N	267.672	1.923	50	40	CDGB	
COc1ccc(-c2n[nH]cc2/C=N\NC(=O)CC#N)cc1	30951346	ACBMCHFIAIZEDQ-PXNMLYILSA-N	283.291	1.449	50	40	CDGB	
COc1cc(Br)c(Cl)cc1C(=O)NN	45957522	VACGINJZFMHYMQ-UHFFFAOYSA-N	279.521	1.715	50	40	CDGB	
COc1ccc(-n2c(C)cc(C(=O)NN)c2C)cc1	223709991	BLJJYTHBURTSRT-UHFFFAOYSA-N	259.309	1.706	50	40	CDGB	
COc1ccc(O)c(/C=N\NC(=O)c2ccccc2O)c1	97551165	QFEJLWCLQWGNOQ-SXGWCWSVSA-N	286.287	1.870	50	40	CDGB	
C[C@H](Br)C(=O)NC[C@@H](O)c1ccc(F)cc1	95097926	ZGWOFTKYLQJRNC-OIBJUYFYSA-N	290.132	1.759	50	40	CDGB	
CS(=O)(=O)[C@@H](Cl)[C@@H](O)c1cccc([N+](=O)[O-])c1	96518859	UQCYWZZQBSQPBK-DTWKUNHWSA-N	279.701	1.238	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)C(=O)N[C@H](C)c2ccccc2)o1	3150700	MDILDDRPYHQPLU-YXHQGMJNSA-N	299.330	1.916	50	40	CDGB	
O=[N+]([O-])c1cccc(S(=O)(=O)NCCCl)c1	40972895	MTIZDUKGEDSIQY-UHFFFAOYSA-N	264.690	1.112	50	40	CDGB	
Cc1nonc1C(=O)N/N=C/c1cccc([N+](=O)[O-])c1	370030	JMOZBEWYTXHCMD-WUXMJOGZSA-N	275.224	1.050	50	40	CDGB	
CCOC(=O)NNC(=O)c1ccccc1N(C)C	1644648	ZJUAMMYORNTSNN-UHFFFAOYSA-N	251.286	1.144	50	40	CDGB	
COC(=O)c1cccc2c1[C@@H]1C=C[C@@H]2[C@H]2C(=O)OC(=O)[C@H]12	101021401	FMXJBHKQHZUJOY-RBJBARPLSA-N	284.267	1.540	50	40	CDGB	
C/C(=N\NC(N)=O)[C@H]1C[C@H](c2ccccc2)C(=O)O1	13511633	MSIUWGXISBNJFT-VTVUARRKSA-N	261.281	1.130	50	40	CDGB	
C[C@@H]1CCCC[C@H]1n1c(N)c(C(=O)CCl)c(=O)[nH]c1=O	72415067	CXROSKHIPWMNDS-HTQZYQBOSA-N	299.758	1.292	50	40	CDGB	
N#CC1=C(N2CCOCC2)N[C@@H]2CCCC[C@H]2[C@H]1C#N	257345175	MEQGGQOOMMXKIS-OUCADQQQSA-N	272.352	1.356	50	40	CDGB	
C/[N+]([O-])=C1/C(=O)[C@@]2(C)CC[C@H]1[C@]2(C)CBr	256027997	NJFGEVVMTPQGSP-XYOIQCDNSA-N	274.158	1.968	50	40	CDGB	
Cc1ccsc1/C=N/NC(=O)C(=O)NCc1ccco1	5748624	HJMKHRIORMZGTM-OVCLIPMQSA-N	291.332	1.416	50	40	CDGB	
N#C[C@H](NNC(=O)c1ccccc1O)c1ccc(O)cc1	1633723	NMRCKZYOCFRXEB-ZDUSSCGKSA-N	283.287	1.597	50	40	CDGB	
C=CCNC(=S)NNC(=O)[C@H](CCCC)C[C@@H](C)O	8686382	CGNTXKXNEKUBDE-GHMZBOCLSA-N	287.429	1.245	50	40	CDGB	
CC(=O)c1c(C)[nH]c(C(=O)NNC(=O)c2ccco2)c1C	14018323	UXIJKXNIYDEPDE-UHFFFAOYSA-N	289.291	1.502	50	40	CDGB	
COCCNC(=O)/C(C#N)=C/c1cc(C)c(OC)cc1C	4515099	KUVGPSVOEQFXON-NTEUORMPSA-N	288.347	1.982	50	40	CDGB	
CCCCCn1c(O)c(C(=O)NN)c(=O)c2ccccc21	5736197	VESFDORKMQGWSA-UHFFFAOYSA-N	289.335	1.501	50	40	CDGB	
O=C(O)[C@@H]1[C@@H]2[C@H](Br)[C@@H]3OC(=O)[C@@H]1[C@@H]3C21CC1	4474684	VBPDRWSGPODPHD-IXEAHQSFSA-N	287.109	1.032	50	40	CDGB	
NNC(=O)c1cccn1-c1ccc(Cl)cc1F	223732172	JKXYZCONXFPGPT-UHFFFAOYSA-N	253.664	1.873	50	40	CDGB	
O=C(NCc1ccccc1)C(=O)N/N=C/c1cccs1	5603239	CSOOURTURMYMIN-MHWRWJLKSA-N	287.344	1.515	50	40	CDGB	
Cc1ccc(N2C(=O)[C@H](C)S/C2=C(\C#N)C(N)=O)cc1	13811278	PEWGTCOCZXPYAE-YANUDECOSA-N	287.344	1.684	50	40	CDGB	
CC[C@](C)(C(=O)NN)N1CCN(c2ccc(F)cc2)CC1	22123809	RBQJRUGLQPDNIV-OAHLLOKOSA-N	294.374	1.106	50	40	CDGB	
COc1ccnc(NNC(=O)c2ccc(F)cc2F)n1	40510804	WARGRZNAQKLGNB-UHFFFAOYSA-N	280.234	1.520	50	40	CDGB	
O=C(NN/C=C1\OC(=O)c2ccccc21)c1ccncc1	100911552	WKTKIOFQGCXQHW-LCYFTJDESA-N	281.271	1.485	50	40	CDGB	
C[C@H](Cl)C(Cl)(Cl)[C@@H](O)NC(=O)CCl	1576975	PZWKDMNIIKKGPY-WVZVXSGGSA-N	268.955	1.461	50	40	CDGB	
C/C(N)=C(\C#N)C(=O)COC(=O)c1ccccc1F	104763551	JPKFUGLXEIAIDD-NTMALXAHSA-N	262.240	1.308	50	40	CDGB	
CC1(C)[C@@]2(CO)CC[C@@]1(C(=O)O)[C@@H]2Br	103708545	BUENEWIZQLXVKL-DRTBCBBWSA-N	263.131	1.633	50	40	CDGB	
O=C(OC(CCl)CCl)[C@@H]1CC[C@@H]2O[C@H]2C1	100934407	ZKAXUXCPSXXOQE-YEPSODPASA-N	253.125	1.943	50	40	CDGB	
Cc1cc(C)cc(OCn2ccc(C(=O)NN)n2)c1	2535620	IIBFGFRRTKLZHP-UHFFFAOYSA-N	260.297	1.140	50	40	CDGB	
CCOC(=O)NNC(=O)c1cncn1-c1ccccc1	21771883	SIWMCJIJQOCJNA-UHFFFAOYSA-N	274.280	1.263	50	40	CDGB	
C/C(=N\NC(=O)C(=O)NC(C)C)c1ccc(Cl)s1	8217703	WJJKYLUSVDANAL-VGOFMYFVSA-N	287.772	1.766	50	40	CDGB	
NNC(=O)c1ccc2[nH]c(-c3ccncc3)nc2c1	216729183	YSQGMACMDRJHRV-UHFFFAOYSA-N	253.265	1.228	50	40	CDGB	
CSc1ccc(/C=N/NC(=O)C(=O)NCC(C)C)cc1	32180712	UXFMTPCLBIFXMX-CXUHLZMHSA-N	293.392	1.631	50	40	CDGB	
CCOc1ccc(/C=N/NC(=O)CC(=O)NC(C)C)cc1	3057827	GHWBBMQIBZZJTP-MHWRWJLKSA-N	291.351	1.450	50	40	CDGB	
C[C@]12CC[C@@H](C(=O)C1=O)[C@@]2(C)CI	100319139	ZPBSWQHYGYNOFZ-JMOVZRAMSA-N	292.116	1.996	50	40	CDGB	
O=C1[C@H]2[C@H]3[C@@H]4[C@H](I)[C@@H]2[C@H]2[C@@H]4[C@H]3[C@@H]12	104284750	XCHONFDZXLJZCW-HZDBCWRZSA-N	272.085	1.357	50	40	CDGB	
O=C(C[C@@H]1CCS(=O)(=O)C1)Oc1ccc([N+](=O)[O-])cc1	4392782	KKIWTOUAOKDVPN-VIFPVBQESA-N	299.304	1.325	50	40	CDGB	
NC1=N/C(=N\NC(=O)c2ccc(O)cc2)c2ccccc21	5731639	ZTHIJJRKABNAMF-UHFFFAOYSA-N	280.287	1.203	50	40	CDGB	
CCOC(=O)/C(C#N)=C1\C(=O)N(C)c2ccccc21	32501076	HXVXOBMKFKWUMN-BENRWUELSA-N	256.261	1.503	50	40	CDGB	
O=C1CC(c2ccc(OCC3COC3)cc2)CC(=O)O1	217802388	CZPLNOUNSJOAAE-UHFFFAOYSA-N	276.288	1.659	50	40	CDGB	
COc1cccc(/C=N\NC(=O)Cn2ccnc2C)c1	33322768	HWWRLLHXOPPAHV-SXGWCWSVSA-N	272.308	1.350	50	40	CDGB	
Brc1cn2[n+](c1)CC(Br)C2	17111454	TVNDLESZVJJBHM-UHFFFAOYSA-N	266.944	1.315	50	40	CDGB	
CS(=O)(=O)c1ccc(F)cc1C(=O)CBr	169807143	HOPIZFHYSITTGL-UHFFFAOYSA-N	295.129	1.807	50	40	CDGB	
COc1ccc(/C=N/NC(=O)Cc2cccn2C)cc1	3166197	GQGKBGCUSCHDLR-LFIBNONCSA-N	271.320	1.727	50	40	CDGB	
C=CCc1cc(/C=C(/C#N)C(=O)NC)cc(OC)c1O	8091861	BZWIGVGCHALIBM-GHXNOFRVSA-N	272.304	1.782	50	40	CDGB	
C/C(=N\NC(=O)c1ccncc1)c1ccc2c(c1)OCO2	13138921	RAYSQTZVXBHNHV-LICLKQGHSA-N	283.287	1.964	50	40	CDGB	
C/C(CC(=O)NC(C)C)=N\NC(=O)c1ccccc1F	4616313	SOHUMKANEBULFY-LICLKQGHSA-N	279.315	1.846	50	40	CDGB	
CCOC(=O)CN1C(=O)C(=C(C#N)C#N)c2ccccc21	319736	MYTQHCLBFOCAOE-UHFFFAOYSA-N	281.271	1.397	50	40	CDGB	
NNC(=O)c1ccc(COCC(F)(F)C(F)F)cc1	375238	SLKWGDWQILHAFG-UHFFFAOYSA-N	280.221	1.707	50	40	CDGB	
CCN1C(=O)/C(=N/NC(=O)c2cc(C)n[nH]2)c2ccccc21	100843104	ZSUUOKVCSACRFS-QGOAFFKASA-N	297.318	1.219	50	40	CDGB	
C#CCOc1ccc(/C=C(\C#N)C(N)=O)cc1OC	113853021	OAKHERHWBAWNMF-YRNVUSSQSA-N	256.261	1.099	50	40	CDGB	
CCCNC(=O)NNC(=O)COc1ccc(CC)cc1	2532736	RCBMFGSHMFXOHT-UHFFFAOYSA-N	279.340	1.368	50	40	CDGB	
C[C@H](Cl)C(=O)c1ccc(NS(C)(=O)=O)cc1	3888287	LNPMCGDYEVGLRO-ZETCQYMHSA-N	261.730	1.868	50	40	CDGB	
N#CCC(=N)NNC(=O)C1CCN(Cc2ccccc2)CC1	6223099	UFAWCJIHABPQKV-UHFFFAOYSA-N	299.378	1.410	50	40	CDGB	
Cc1ccc(C(=O)NNC(=O)NCc2ccccn2)c(C)c1	9739101	KGPCRQHGDTUWHP-UHFFFAOYSA-N	298.346	1.843	50	40	CDGB	
CC(C)Cn1c(=O)[nH]c(=O)c2c1nc([C@H](C)Cl)n2C	96517617	RTZZHRNDGBXXFF-ZETCQYMHSA-N	284.747	1.379	50	40	CDGB	
C[C@@H]1C(=O)C[C@@H]2C(=O)OC(=O)[C@@H]2[C@@H]1c1ccccc1	231616801	QNKUGOPKLQIBGU-UKWYHXRUSA-N	258.273	1.695	50	40	CDGB	
N#C/C(=C/c1ccc2ccccc2c1)C(=O)NC(N)=O	96669611	HOTWSJAWZBTUFZ-JYRVWZFOSA-N	265.272	1.942	50	40	CDGB	
Cc1cccc(NCC(=O)N/N=C/c2cccn2C)c1	548778	YLIVDMFYLNXRDQ-LICLKQGHSA-N	270.336	1.896	50	40	CDGB	
CCNC(=S)NNC(=O)c1ccc2ccccc2n1	5795364	AJLOLYWFLPJPLU-UHFFFAOYSA-N	274.349	1.364	50	40	CDGB	
CCOC(=O)CC/C(=N\NC(N)=O)c1ccccc1	5742532	IVEPTQXZYBJWCG-RVDMUPIBSA-N	263.297	1.402	50	40	CDGB	
N#C/C(=C1/N=C(c2ccccc2)OC1=O)N1CCOCC1	27529824	GEXRJFHKLVPQII-SEYXRHQNSA-N	283.287	1.057	50	40	CDGB	
CN(C)c1ccc(/C=C(\C#N)C(=O)NC[C@@H]2CCCO2)o1	372858	GVIBGZGNAOKTHA-YKWSONSWSA-N	289.335	1.548	50	40	CDGB	
CCOC(=O)NNC(=O)c1ccc(N2CCC(C)=N2)cc1	78883774	HBSNWJODIVRQOJ-UHFFFAOYSA-N	290.323	1.664	50	40	CDGB	
C[C@@]1(c2ccccc2)NC(=O)N(C(=O)CCl)C1=O	3345160	GRCIXMIUSYVHAK-LBPRGKRZSA-N	266.684	1.219	50	40	CDGB	
CC(=O)NNC(=O)COc1ccc(Cl)c(C)c1	504883	UXAQGMDNCYHVLT-UHFFFAOYSA-N	256.689	1.195	50	40	CDGB	
O=C(NNC(=S)N[C@@H]1C[C@H]2CC[C@@H]1C2)c1ccco1	6829187	NAAFWEZZDVLPRM-IVZWLZJFSA-N	279.365	1.577	50	40	CDGB	
Cc1ccc(C(=O)NNC(=O)c2ccc(F)cc2)o1	8735718	AWZMPQAMHIHNLS-UHFFFAOYSA-N	262.240	1.802	50	40	CDGB	
O=C(CCl)NCC(=O)Nc1ccc(F)c(F)c1	12504863	IFHUSKKVKRQDBS-UHFFFAOYSA-N	262.643	1.258	50	40	CDGB	
CCC(=O)NNC(=S)Nc1ccccc1CC	6395222	MQGCSXJOIBSKFQ-UHFFFAOYSA-N	251.355	1.977	50	40	CDGB	
CCn1cc(C(=O)NN)c(=O)c2cc(Cl)ccc21	96911404	BTCJAIKYQBMUOS-UHFFFAOYSA-N	265.700	1.278	50	40	CDGB	
CC(C)n1cc(-c2cc(=O)[nH]c(CCl)n2)cn1	96525771	SPNPFQYVDXLSHA-UHFFFAOYSA-N	252.705	1.953	50	40	CDGB	
O=C(CN1CCSSCC1)N1CCCCC1	89819131	KGICLALOGRQYQV-UHFFFAOYSA-N	260.428	1.696	50	40	CDGB	
COc1ccc(-n2cccc2/C=N/NC(=O)CC#N)cc1	566223	FIIHCZQAOIXEOB-GZTJUZNOSA-N	282.303	1.850	50	40	CDGB	
O=S1(=O)C[C@H](/N=C/c2ccccc2)[C@@H](Cl)C1	12174078	ORUZQVXHRRBZAY-GLCWRKQJSA-N	257.742	1.510	50	40	CDGB	
C[C@H](NC(=O)CCl)[C@@H](c1ccccc1)N1CCOCC1	20268534	RZKONKLIGXYUSL-WFASDCNBSA-N	296.798	1.803	50	40	CDGB	in-vitro
CC(=O)N/N=C1\C(=O)N(CCC(C)C)c2ccccc21	101419782	NMHCQHMXMJUFFV-VKAVYKQESA-N	273.336	1.920	50	40	CDGB	
Cc1nc(N)sc1C(=O)N/N=C/c1ccccc1	118918	RYXLFSGHGIPTCV-VGOFMYFVSA-N	260.322	1.798	50	40	CDGB	
COc1cc(OC)cc(C(=O)OCCNCCCl)c1	1847094	MIWXIWGGKPIYPH-UHFFFAOYSA-N	287.743	1.689	50	40	CDGB	
CN(C)c1nc(Cl)nc(N(C#N)COCCCl)n1	3159644	FBEQLWXBBHIQCP-UHFFFAOYSA-N	291.142	1.091	50	40	CDGB	
O=S(=O)(NCCBr)c1ccccc1	1711121	HKSWKYUFZYFBQF-UHFFFAOYSA-N	264.144	1.360	50	40	CDGB	
CCOC(=O)c1c(C)oc2nc(CCl)[nH]c(=O)c12	3357017	KBXKAUKZZZRMGE-UHFFFAOYSA-N	270.672	1.740	50	40	CDGB	
C=CCNC(=S)NNC(=O)c1cc2ccccc2o1	2377154	AFIWZZHIMYWHHA-UHFFFAOYSA-N	275.333	1.728	50	40	CDGB	
COCCCNC(=O)/C(C#N)=C\c1ccc(O)cc1	16790702	LPCDBBXTPNWCEF-XFXZXTDPSA-N	260.293	1.452	50	40	CDGB	
CCc1sc(C(=O)NNC(=O)C2CC2)cc1C	8294122	FDPWWFFKXZVPTP-UHFFFAOYSA-N	252.339	1.790	50	40	CDGB	
O=C(N/N=C\c1ccc2c(c1)OCO2)c1ccncc1	31628728	QWWUORAVCMVHAQ-PXNMLYILSA-N	269.260	1.574	50	40	CDGB	
CC(C)=NO[C@@]1(C)OC(N)=C(C#N)C1=C(C#N)C#N	59115325	IEUWWOYAXOHPJL-GFCCVEGCSA-N	257.253	1.183	50	40	CDGB	
C[Si](C)(OCCCN)O[Si](C)(C)OCCCN	216758878	CXRWYGZPGCLXJA-UHFFFAOYSA-N	280.517	1.137	50	40	CDGB	
Nc1nonc1C(=O)N/N=C/c1ccccc1C(F)(F)F	60565	GXHAOTDWVKAVEH-FZSIALSZSA-N	299.212	1.435	50	40	CDGB	
CCOc1ccccc1N/C=N/C(C#N)=C(\N)C#N	20389903	RLKSJIHDJRLMIH-BENRWUELSA-N	255.281	1.743	50	40	CDGB	
Cc1cc2c(cc1C)N(C(=O)CCl)CC(=O)N2	4984363	VSDDGURPBRNRLS-UHFFFAOYSA-N	252.701	1.827	50	40	CDGB	
CCOC(=O)c1c(C)oc(NC(=O)CCl)c1C(N)=O	4219081	UOFLJWNRFMTFIH-UHFFFAOYSA-N	288.687	1.041	50	40	CDGB	
O=C(Cc1ccsc1)NNC(=O)c1ccc(F)cc1	5558097	JZNFKEWJHZGTEV-UHFFFAOYSA-N	278.308	1.891	50	40	CDGB	
NNC(=O)Cc1ccc(NC(=O)C2CCCCC2)cc1	225315879	BHFLJJDNOKVWGU-UHFFFAOYSA-N	275.352	1.738	50	40	CDGB	
CS(=O)(=O)[C@@H](Cl)[C@@H](O)c1ccc(Cl)cc1	96518855	TUCJVZWLMKOTIT-DTWKUNHWSA-N	269.149	1.983	50	40	CDGB	
Cc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)n(C)n1	253394106	AFPQYHLQHRNPCI-CYBMUJFWSA-N	284.319	1.543	50	40	CDGB	
CCCCc1[nH]nc2c1[C@@]1(CCO[C@H]1C)C(C#N)=C(N)O2	5870118	URPIVDYVDCLRAL-BJOHPYRUSA-N	288.351	1.885	50	40	CDGB	
CC(=O)Nc1cccc(C(=O)NNC(=O)c2ccccc2)c1	5824673	CCUYUVSJLWMDHD-UHFFFAOYSA-N	297.314	1.720	50	40	CDGB	
C[C@H](Cl)C(=O)Nc1ccc(C(=O)Nn2cnnc2)cc1	14405790	DNSHQJZZJKCJIE-QMMMGPOBSA-N	293.714	1.228	50	40	CDGB	
Cc1ccc(NNC(=O)[C@@H]2COCCO2)cc1Cl	32978123	FSXICUMRHIYNRC-NSHDSACASA-N	270.716	1.507	50	40	CDGB	
O=C(N[C@H](Cc1ccccc1)C(=O)O)C(Cl)Cl	2564521	DQUUPSCLZCPYKD-MRVPVSSYSA-N	276.119	1.602	50	40	CDGB	
O=C(O)[C@H]1CCCC[C@H]1C(=O)OCCBr	3843332	FASMJWBFIFTBBL-JGVFFNPUSA-N	279.130	1.816	50	40	CDGB	
C[C@@H](Br)C(=O)Nc1ncc([N+](=O)[O-])s1	6442606	IWVQICZCWPPYCD-GSVOUGTGSA-N	280.103	1.773	50	40	CDGB	
C[C@]12C[C@@H](OC1=O)[C@H](Br)C[C@@H]2C(=O)O	104290182	IXVHQBAAHQDSCF-MWKIOEHESA-N	263.087	1.176	50	40	CDGB	
O=C(CCl)N1CCN(c2ccccc2[N+](=O)[O-])CC1	12504837	GYHGZSZBIKGXFR-UHFFFAOYSA-N	283.715	1.482	50	40	CDGB	in-vitro
NC(=O)[C@@H](NNC(=O)C1CCCCC1)c1ccccc1	26223859	JTSNVXUNBLGGHQ-ZDUSSCGKSA-N	275.352	1.414	50	40	CDGB	
O=C(CCCl)NC(=O)Nc1ccc2c(c1)OCO2	12505127	PHTWPEKCGKJOFU-UHFFFAOYSA-N	270.672	1.692	50	40	CDGB	
O=C1NCc2ccccc2C[C@@H]1I	26898901	RGGXJVKRVLPVJF-VIFPVBQESA-N	287.100	1.663	50	40	CDGB	
CCOc1ccc(/C=N/NC(=O)C(=O)NC(C)C)cc1	5464990	TXOPZTQOUKYZMQ-OQLLNIDSSA-N	277.324	1.060	50	40	CDGB	
NC(=O)c1c[nH]nc1/N=N/N(CCCl)CCCl	4880398	ZFDNYVWDQMTPAS-CCEZHUSRSA-N	279.131	1.287	50	40	CDGB	
O=CNNC(=O)COc1ccc(Cl)cc1Cl	1951842	DUZNPLQBCZZKQW-UHFFFAOYSA-N	263.080	1.149	50	40	CDGB	
C[S@](=O)Cc1cccc(C(=O)NNc2ncccn2)c1	44716726	XKBMHKLCIWYOOY-HXUWFJFHSA-N	290.348	1.112	50	40	CDGB	
Cc1cc(OCc2ccc(C(=O)NN)o2)ccc1[N+](=O)[O-]	2568610	MRHQPROQKSZKHH-UHFFFAOYSA-N	291.263	1.679	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)c2cc([N+](=O)[O-])ccc2O)o1	4545154	WLLJPDYUUKKQIT-VGOFMYFVSA-N	289.247	1.966	50	40	CDGB	
N#C/C(=C\c1ccc(Br)cc1F)C(N)=O	16991506	WMSMJZKNPORVHV-XVNBXDOJSA-N	269.073	1.980	50	40	CDGB	
CCS(=O)(=O)[C@@H](Cl)[C@@H](O)c1ccc([N+](=O)[O-])cc1	96518927	VHGYXNHUVMHEDZ-VHSXEESVSA-N	293.728	1.628	50	40	CDGB	
COc1cccc(N/C=C(\C#N)C(=O)NC(=O)CCl)c1	4099382	BXLZPPBUSGXBDV-CMDGGOBGSA-N	293.710	1.396	50	40	CDGB	
O=C(CBr)N[C@H](Cc1ccccc1)C(=O)O	16928285	VTPIBSARWNWKDF-SECBINFHSA-N	286.125	1.193	50	40	CDGB	
COc1cccc(CC(=O)NNC(=O)c2ccccc2)c1	17170828	AVZLKMKGTDEHJQ-UHFFFAOYSA-N	284.315	1.699	50	40	CDGB	
O=C(N/N=C\c1ccc(O)cc1)[C@@H]1COc2ccccc2O1	31875855	JKRDHPRXIMMUFU-MBBOSUJBSA-N	298.298	1.682	50	40	CDGB	
CCNC(=O)C(=O)N/N=C/c1ccc(Cl)cc1Cl	59371660	REUBUPIERRTVIG-GIDUJCDVSA-N	288.134	1.580	50	40	CDGB	
O=C(CCl)NNC(=O)c1ccccc1Br	3252725	ZEGXFGAMLSBYFS-UHFFFAOYSA-N	291.532	1.449	50	40	CDGB	
CCS(=O)(=O)[C@H](Cl)I	110763331	BAPLOPZSWOOJKM-GSVOUGTGSA-N	268.503	1.379	50	40	CDGB	
COc1ccc(OCC(=O)N/N=C\c2ccccn2)cc1	4579446	XRYWOGBOAPWEOA-YVLHZVERSA-N	285.303	1.619	50	40	CDGB	
COc1ccccc1NC(=O)NNc1cnccn1	32779544	DYRFQHWNABMLCV-UHFFFAOYSA-N	259.269	1.634	50	40	CDGB	
C[C@@H](Br)C(=O)NC[C@H](O)c1cccc(F)c1	95097919	IGWYNKBNAMLYRY-XCBNKYQSSA-N	290.132	1.759	50	40	CDGB	
Cc1cc(/C=C(/C#N)C(=O)N2CCOCC2)c(C)n1C	16268213	HSOBKAQDAXCJIO-ZROIWOOFSA-N	273.336	1.408	50	40	CDGB	
N#C/C(N)=C(\C#N)NCc1sc(Cl)nc1Cl	161092	VYNSRLAAYPOEFL-PLNGDYQASA-N	274.136	1.757	50	40	CDGB	
COc1ccccc1NC(=O)CCNC(=O)CCl	8733048	BUOKHOFCJPZSGP-UHFFFAOYSA-N	270.716	1.379	50	40	CDGB	
CC(=O)OCC1=C(C)[C@H]2[C@@H]1[C@@H]1C=C[C@@H]2[C@H]2C(=O)OC(=O)[C@H]12	101045095	VPXMMTSODBQIDG-XDWXILOKSA-N	288.299	1.244	50	40	CDGB	
CCOc1ccccc1N1CCN(C(=O)CCl)CC1	5393518	XZUPUQNBJDBNJN-UHFFFAOYSA-N	282.771	1.973	50	40	CDGB	
O=C(NNC(=O)[C@H]1CCCC[C@@H]1C(=O)O)c1cccs1	6473017	DBRWFJAGJJIIRW-IUCAKERBSA-N	296.348	1.400	50	40	CDGB	
Cc1ccc(C(=O)N/N=C2\N=C(N)c3ccccc32)cc1	16291884	MZXBJSVLHKTCEH-UHFFFAOYSA-N	278.315	1.806	50	40	CDGB	
NNC(=O)c1cc(Cl)c(N2CCCC2)c([N+](=O)[O-])c1	226242409	UQXHPNKSWQWMTQ-UHFFFAOYSA-N	284.703	1.452	50	40	CDGB	
NNC(=O)c1cnc2cc(C(F)(F)F)ccc2c1N	40164039	PJGUQRMHUHCHOT-UHFFFAOYSA-N	270.214	1.439	50	40	CDGB	
O/N=C1\[C@@H]2[C@H]3[C@H]4[C@@H]5C[C@@H]([C@@H]14)[C@H]2[C@H]5[C@H]3Br	195530579	FLIVZDHPXLXDIL-JBFICTSXSA-N	254.127	1.968	50	40	CDGB	
N#C/C(=C/c1ccncc1)C(=O)NCc1ccco1	40889325	RCUNLCOUQKBBBU-WQLSENKSSA-N	253.261	1.898	50	40	CDGB	
CC1(C)Cc2ccccc2C2=C(C#N)C(=O)C(=O)N21	2492054	JYXUOZFZUZXYFR-UHFFFAOYSA-N	252.273	1.667	50	40	CDGB	
CCOC(=O)NNS(=O)(=O)C1=Cc2ccccc2CC1	40460968	CMTOJMGMFUWFEQ-UHFFFAOYSA-N	296.348	1.554	50	40	CDGB	
O=C(O)COc1ccccc1/C=N/NC(=O)c1ccco1	227716	CPOBEIYWRTZHBW-OVCLIPMQSA-N	288.259	1.507	50	40	CDGB	
COc1ccc(N2CCN(C[C@H](O)CCl)CC2)cc1	21540690	UGVXJTGSMOEJIW-CYBMUJFWSA-N	284.787	1.417	50	40	CDGB	
N#C/C(=C\Nc1nc2c(s1)CCCCC2)C(N)=O	12062386	ZEVXREKLPAFFRL-BQYQJAHWSA-N	262.338	1.717	50	40	CDGB	
O=C(NNC(=O)[C@@H]1C[C@@H]2CC[C@@H]1C2)c1ccncc1	101441299	SXVFOTUNQMXIDO-YUSALJHKSA-N	259.309	1.279	50	40	CDGB	
O=C(NNc1ncccn1)[C@@H]1C[C@@H]1c1ccc(F)cc1	44716824	KVGANSKPMOWKLO-VXGBXAGGSA-N	272.283	1.863	50	40	CDGB	
CC(C)NC(=O)/C(C#N)=C/c1ccccc1OCC(=O)O	13343059	ARSXSGRNWMADMM-KPKJPENVSA-N	288.303	1.582	50	40	CDGB	
O=C(CCCl)NC[C@@H]1COc2ccccc2O1	4856917	VSINYBUIGZVIGC-SECBINFHSA-N	255.701	1.572	50	40	CDGB	
O=C(Cc1ccccc1F)NNC(=O)c1ccccc1F	8923333	NGODELFOQTWUDB-UHFFFAOYSA-N	290.269	1.969	50	40	CDGB	
COC(=O)NNS(=O)(=O)c1cccc(C(F)(F)F)c1	7405512	DMVOISJHMUNWST-UHFFFAOYSA-N	298.242	1.255	50	40	CDGB	
O=C(N/N=C\c1coc([N+](=O)[O-])c1)N/N=C/c1ccoc1	31689493	OGRLQDJIGYQYLU-OMKNBNTGSA-N	291.223	1.448	50	40	CDGB	
CC1=NN(c2ccccc2)C(=O)[C@H]1/C=N/NC(=O)CC#N	5360661	RICIXTONOCOOSF-RGZVIEDOSA-N	283.291	1.041	50	40	CDGB	
COC(=O)c1sccc1NC(=O)CBr	159473	FGZGLXSVAJXQTR-UHFFFAOYSA-N	278.127	1.868	50	40	CDGB	
CCc1cc(NNC(=O)C2CC2)nc(-c2ccccn2)n1	78731977	LJSKYUQOHKSIKQ-UHFFFAOYSA-N	283.335	1.954	50	40	CDGB	
O/N=C1\[C@@H]2[C@H]3[C@H]4[C@@H](Br)[C@@H]5[C@@H]3C[C@@H]2[C@@H]5[C@H]14	102474417	FLIVZDHPXLXDIL-IEHUZJHASA-N	254.127	1.968	50	40	CDGB	
COc1ccccc1NC(=O)NNC(=O)c1cccnc1	6541473	GTNIZFOGDBUCLH-UHFFFAOYSA-N	286.291	1.557	50	40	CDGB	
O=C(N/N=C1\C[C@H]2C=CC[C@@H]12)c1ccc(O)cc1O	16989758	JRFBUPINQCLEIQ-YTIIOJNOSA-N	258.277	1.780	50	40	CDGB	
C/C(=N\NC(=O)CC#N)c1ccc2c(c1)OCCO2	16136839	FSJXDKXNMHAKIO-OQLLNIDSSA-N	259.265	1.212	50	40	CDGB	
Nc1nnc(P(c2ccccc2)c2ccccc2)s1	17596064	YIGNAJNNMMEINK-UHFFFAOYSA-N	285.312	1.879	50	40	CDGB	
COc1ccc([C@H]2OC(N)=C(C#N)C2=C(C#N)C#N)cc1	100252806	XWIMIYVBDNFPIB-CQSZACIVSA-N	278.271	1.804	50	40	CDGB	
CN(C)/C=C(/C=C/C#N)S(=O)(=O)c1ccccc1	20385645	JXMIWOLOIKZLRX-ZOWFANGCSA-N	262.334	1.943	50	40	CDGB	
O=[N+]([O-])c1ccc(CS(=O)(=O)C(Cl)Cl)o1	1565729	VZJOEPMAVVQHAJ-UHFFFAOYSA-N	274.081	1.864	50	40	CDGB	
C=CCNC(=O)C/C(C)=N\NC(=O)c1cccc(C)c1	101151129	ZJAITUYEMGIIDB-ATVHPVEESA-N	273.336	1.793	50	40	CDGB	
CCN(CC)C(=S)SCC(=O)/C(C#N)=C(/C)N	104649773	PKSFDRNBDKREOS-HJWRWDBZSA-N	271.411	1.672	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)C(=O)N2CCCCCC2)cc1	59459691	YEYZVXVFJZNRNA-SFQUDFHCSA-N	287.363	1.848	50	40	CDGB	
O=C(N/N=C1\CCN(CC(F)(F)F)C1)NC1CCCC1	58463793	PGRAPMFFXCIFBK-LICLKQGHSA-N	292.305	1.852	50	40	CDGB	
Cc1ccc(C(=O)NCC(=O)NN(C)c2ccccc2)cc1	15133453	LVFRHJKAUKODOE-UHFFFAOYSA-N	297.358	1.892	50	40	CDGB	
NNC(=O)/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1	226256776	YTSFEKJQMBBNMK-SOFGYWHQSA-N	273.248	1.858	50	40	CDGB	
O=C(CBr)Nc1cnn(CCF)c1	95093811	MKPZNMLXYKNIBL-UHFFFAOYSA-N	250.071	1.186	50	40	CDGB	
CS(=O)(=O)N1C[C@@H](CCl)c2ccc(NO)cc21	5831815	JTLYVUXXQOYWRR-SSDOTTSWSA-N	276.745	1.590	50	40	CDGB	
COc1ccc(OCC(=O)N/N=C/c2ccccn2)cc1	5325161	XRYWOGBOAPWEOA-LICLKQGHSA-N	285.303	1.619	50	40	CDGB	
O=C(COc1ccccc1)N/N=C\c1ccc(C(=O)O)cc1	30802791	IWHIPHXNTPQDBY-YVLHZVERSA-N	298.298	1.914	50	40	CDGB	
N#C[C@H](c1cccs1)N1CCN(C(=O)CCl)CC1	20268680	AKIVUJWQRCKKEV-SNVBAGLBSA-N	283.784	1.696	50	40	CDGB	
C[C@]1(Br)CCS(=O)(=O)[C@H]1Br	3865763	VFLLUBBHJXSHEI-UHNVWZDZSA-N	291.992	1.680	50	40	CDGB	
C[C@@H](Cl)C(=O)NCCC(=O)Nc1cccc(F)c1	8733094	ILDDAYBURXAKGX-MRVPVSSYSA-N	272.707	1.898	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)CC(=O)NCC(C)C)cc1	59515308	VSSJTCDVHZROMB-LICLKQGHSA-N	275.352	1.607	50	40	CDGB	
CCOC(=O)c1ccc(NC(=S)NNC(C)=O)cc1	6392642	VNOVPMKTGJZHEY-UHFFFAOYSA-N	281.337	1.201	50	40	CDGB	
CCNC(=S)NNC(=O)[C@H](C)Oc1cc(C)cc(C)c1	6401331	IPTNJGALZLZQJM-NSHDSACASA-N	295.408	1.586	50	40	CDGB	
CNS(=O)(=O)c1cc(NC(=O)CCl)ccc1C	8155940	NAIJGHRXJZGLGC-UHFFFAOYSA-N	276.745	1.080	50	40	CDGB	
NNC(=O)CSCc1cccc(C(F)(F)F)c1	16990705	YHETVEMXNCMONM-UHFFFAOYSA-N	264.272	1.929	50	40	CDGB	
CCOC(=O)[C@]1(C#N)CC2=C(CCC2)C(C#N)=C1N	35193599	MPDCRKQVIXFEMC-AWEZNQCLSA-N	257.293	1.680	50	40	CDGB	
CS(=O)(=O)[C@H](Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1	96518844	XLVDBUSXHDYREZ-BDAKNGLRSA-N	279.701	1.238	50	40	CDGB	
COc1cc([C@@H]2NC(=O)OC2=O)cc(OC)c1OC	1772714686	IMHBUFYOTXLOJK-VIFPVBQESA-N	267.237	1.020	50	40	CDGB	
CCOC(=O)/C(C#N)=N/N(C(C)=O)c1ccccc1	5457115	FETRGXJFXPWVLB-NTCAYCPXSA-N	259.265	1.482	50	40	CDGB	
Cc1nn(C)c(NNC(=O)c2ccccc2)c1[N+](=O)[O-]	5530888	ILYOCTMQYRVUQP-UHFFFAOYSA-N	275.268	1.394	50	40	CDGB	
CC(C)(C)C(=O)NC(=S)NNC(=O)c1ccccc1	1749486	FYBFAFKDGBLQSZ-UHFFFAOYSA-N	279.365	1.368	50	40	CDGB	
Cc1nc2ccccc2n1CC(=O)N/N=C\c1ccccn1	4855066	WQGDHQMLENMQDK-ZDLGFXPLSA-N	293.330	1.890	50	40	CDGB	
N#CC1=C(C#N)N/C(=C(/C#N)c2ccccn2)C(Cl)=N1	103618713	WMATVUVAUHZDDA-WQLSENKSSA-N	280.678	1.816	50	40	CDGB	
C/C(=N\NC(=O)c1ccc(O)cc1)c1ccncc1	5494663	VYLGECDVJLXDLG-MHWRWJLKSA-N	255.277	1.941	50	40	CDGB	
O=C(O)[C@@H](Br)I	72399508	PMJXOVYMFHLFDD-SFOWXEAESA-N	264.844	1.227	50	40	CDGB	in-vitro
COc1ccc(C2=N[C@H](C(Cl)Cl)NC(=O)N2)cc1	101425533	NXSLSCRQZCCFJB-JTQLQIEISA-N	288.134	1.884	50	40	CDGB	
CC[C@H](C)O[C@]1(C)OC(N)=C(C#N)C1=C(C#N)C#N	100240580	YIVNWQUPGIMYBN-ISVAXAHUSA-N	258.281	1.586	50	40	CDGB	
COc1cc(OC)cc(C(=O)NN=C2CCN(C)CC2)c1	57304994	DSPYSGZGFBEENO-UHFFFAOYSA-N	291.351	1.515	50	40	CDGB	
Cc1ccc(/C=C(\C#N)c2nc(N)nc(N(C)C)n2)s1	12600366	MQPHIIDFYAOXCS-RMKNXTFCSA-N	286.364	1.954	50	40	CDGB	
CN(C[C@H]1COc2ccccc2O1)C(=O)CCl	4218523	AOANLOBGYDEGNH-VIFPVBQESA-N	255.701	1.524	50	40	CDGB	
CNC(=S)NNC(=O)COc1ccc(C(C)C)cc1	6390310	QGTVZSRZRAFTEV-UHFFFAOYSA-N	281.381	1.314	50	40	CDGB	
C=CCOC(=O)c1sc(NC(=O)CCl)nc1C	71405353	OIRRZOKIPHKJPZ-UHFFFAOYSA-N	274.729	1.972	50	40	CDGB	
Nc1ccccc1C(=O)N/N=C\c1ccc2c(c1)OCO2	33381836	LDIBAIIUAFQXCL-IUXPMGMMSA-N	283.287	1.761	50	40	CDGB	
Cc1ccc(C(=O)N/N=C/c2ccc(O)c([N+](=O)[O-])c2)o1	35080737	GZQSWUSWKCUYSO-VGOFMYFVSA-N	289.247	1.966	50	40	CDGB	
N#CC(C#N)=C(N)[C@]1(C#N)[C@@H](c2ccccc2)C1(C#N)C#N	66088263	NSPBUAORZVCLAY-BBRMVZONSA-N	284.282	1.587	50	40	CDGB	
CC(C)(C)OC(=O)N1CC(=O)C[C@@H]1CBr	606301336	ITYPMDMWJBXQBS-SSDOTTSWSA-N	278.146	1.960	50	40	CDGB	
Cc1nc2ccccc2n1CC(=O)N/N=C/c1cccnc1	276040	LWIYMQQBSFFGCD-VCHYOVAHSA-N	293.330	1.890	50	40	CDGB	
CN(CC(=O)N/N=C/c1ccccc1O)c1ccccc1	547850	LCJZTZIHXNYMLJ-GZTJUZNOSA-N	283.331	1.979	50	40	CDGB	
CC(C)C(=O)NNS(=O)(=O)c1ccc(Cl)cc1	971959	BINOAWRQYMZMTF-UHFFFAOYSA-N	276.745	1.306	50	40	CDGB	
C=COCCNC(=O)/C(C#N)=C/c1ccc(OC)cc1	2923556	ZTTBSAUMUTXZNK-JLHYYAGUSA-N	272.304	1.878	50	40	CDGB	
CNC(=O)/C(C#N)=C\c1ccc(OCC(=O)O)c(Cl)c1	59250528	LZPJNTGJRQQCCT-WTKPLQERSA-N	294.694	1.456	50	40	CDGB	
CCNC(=S)NNC(=O)COc1cc(C)cc(C)c1	6401275	IMMLCMQZBAJGGV-UHFFFAOYSA-N	281.381	1.197	50	40	CDGB	
CN1C(=O)/C(=N\NC(=O)OC(C)(C)C)c2ccccc21	5481434	KZEZOKUSFJQUES-PTNGSMBKSA-N	275.308	1.892	50	40	CDGB	
C[C@@H]1CO[C@](C)(CC(=O)NNC2=CC(=O)CC(C)(C)C2)O1	4670341	ZEYSQZYSDLTVGO-BMIGLBTASA-N	296.367	1.422	50	40	CDGB	
CC1(CC(=O)N/N=C/c2ccc([N+](=O)[O-])o2)OCCCO1	408718977	CUPWRFOTSRXYKZ-MDWZMJQESA-N	297.267	1.181	50	40	CDGB	
NNC(=O)c1cn(C(=O)c2ccccc2)c2ccccc12	216949601	WIOQYZWIQWDNED-UHFFFAOYSA-N	279.299	1.933	50	40	CDGB	
Cc1cc(C(=O)N/N=C/c2cc(Cl)ccc2O)[nH]n1	32558254	QGPIKZNYMFIVGT-MKMNVTDBSA-N	278.699	1.841	50	40	CDGB	
COC(=O)C[C@H](C)CCc1ccc(/C=N/NC(N)=O)s1	28355	NHQMMDQKJSTXSB-KOLYXTFFSA-N	297.380	1.882	50	40	CDGB	
COC(=O)C1(OC)CCC(I)CC1	1857789911	XNIKLHLHHWFCPQ-UHFFFAOYSA-N	298.120	1.922	50	40	CDGB	
CC1=NNC(=O)[C@@H]1CC(=O)N/N=C/c1sccc1C	100109872	PHPYRQKMWXXSHP-UWZPUTRXSA-N	278.337	1.019	50	40	CDGB	
O=C(N/N=C/c1ccccc1)C(=O)NC1CCCCC1	59386564	PCVPEJWHXVKBET-LFIBNONCSA-N	273.336	1.586	50	40	CDGB	
C[C@@H]1CN(c2snnc2C=C(C#N)C#N)C[C@@H](C)O1	1416953	OBTCHCWWZBCPKX-RKDXNWHRSA-N	275.337	1.582	50	40	CDGB	
Cc1nn(-c2ccccc2)c(O)c1/C=N/NC(=O)CC#N	100929396	VAPZXKZKOKMQPP-CXUHLZMHSA-N	283.291	1.250	50	40	CDGB	
CS(=O)(=O)[C@H](Br)[C@H](O)c1ccc(F)cc1	96519028	QGRAWHFJIKRNIZ-BDAKNGLRSA-N	297.145	1.625	50	40	CDGB	
O=C(N/N=C/c1ccc(O)cc1O)C1[C@H]2CCCC[C@@H]12	18169447	YSLAVDGJVHQUCM-CYMDWJJESA-N	274.320	1.984	50	40	CDGB	
N#C/C(C(=O)NCc1ccccc1)=C(/O)CCl	100432554	JBFRVQOQOZWHCF-KHPPLWFESA-N	250.685	1.877	50	40	CDGB	
CN(C)c1ccc(/C=N/NC(=O)c2ccncc2)o1	1021152	LSPZJNRGUJAFKS-OQLLNIDSSA-N	258.281	1.505	50	40	CDGB	
Nc1nnc(CC(=O)N/N=C\c2ccc(Cl)cc2)s1	100507442	CRHSXCJSPXZGJJ-NSIKDUERSA-N	295.755	1.467	50	40	CDGB	
CCOc1ccccc1/C=N\NC(=O)C[N+](C)(C)C	31937750	MZMJZOYAFJXPOJ-GDNBJRDFSA-O	264.349	1.242	50	40	CDGB	
CCOC(=O)/C(C#N)=C1\C=CC(Br)=CN1	38537700	BYOLLNBSJYJESH-CMDGGOBGSA-N	269.098	1.723	50	40	CDGB	in-vitro
CC(=O)NNC(=O)Nc1sc2c(c1C#N)CCC2	72238851	NIAAUPYMGOXOFB-UHFFFAOYSA-N	264.310	1.281	50	40	CDGB	
COCCNC(=S)NNC(=O)c1ccccc1Cl	42083580	CSZCJLHBBDYPCW-UHFFFAOYSA-N	287.772	1.095	50	40	CDGB	
Cn1cc(C(=O)N/N=C/c2ccc(F)s2)cn1	225390015	BAWWBAZTUBQRAZ-LFYBBSHMSA-N	252.274	1.385	50	40	CDGB	
CC(C)N(C)C(=O)C1CCN(C(=O)CCl)CC1	62146628	SNULIZXLTYDOAW-UHFFFAOYSA-N	260.765	1.331	50	40	CDGB	in-vitro
Cc1ccc(CN2CCC(CC(=O)NN)CC2)cc1	15423850	BXPXWQDLBWWROS-UHFFFAOYSA-N	261.369	1.587	50	40	CDGB	
O=C1NC(=O)N(Cc2ccccc2)C[C@H]1Br	1674971	RSAIQVSFFIVXNW-SECBINFHSA-N	283.125	1.502	50	40	CDGB	
CCOC(=O)C/C(=N/NC(=O)CC#N)c1ccccc1	4060619	NZGWHWIZJLVVFM-VBKFSLOCSA-N	273.292	1.374	50	40	CDGB	
CN(C)c1ccc(N2C[C@@H](C(=O)Cl)CC2=O)cc1	45952816	OGEXCVNZPUKTDC-VIFPVBQESA-N	266.728	1.871	50	40	CDGB	
N#CC1=C(N)O[C@@H](c2cccc([N+](=O)[O-])c2)[C@H]1C#N	390822598	DPKQWBTZLLUSPQ-ONGXEEELSA-N	256.221	1.500	50	40	CDGB	
O=C(N/N=C/c1ccc(O)cc1)c1cccc(O)c1	381274	LCINOUYOWVTACX-OQLLNIDSSA-N	256.261	1.862	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)Cn2nc3ccccc3n2)cc1	994132	FOLNZWRXVNKNQJ-LICLKQGHSA-N	293.330	1.890	50	40	CDGB	
O=C(NN[C@@H]1/C(=N\O)[C@H]2CC[C@H]1C2)c1ccccc1O	100964784	IVILXDGHXDZAIT-KMLSXWIOSA-N	275.308	1.255	50	40	CDGB	
O=C(N/N=C/c1cccc2c1OCCO2)c1ccccc1O	54863398	HNMDLENOMRSGQT-LICLKQGHSA-N	298.298	1.927	50	40	CDGB	
CCOC(=O)/C(C)=N\NC(=O)c1ccc(O)cc1	4503154	KFAWQBWUORHAIU-JYRVWZFOSA-N	250.254	1.061	50	40	CDGB	
C=CCNC(=S)NNC(=O)c1csc(C)c1	6826133	UUHYEOYSPQZPME-UHFFFAOYSA-N	255.368	1.351	50	40	CDGB	
Cc1ccc(NC(=O)CC(=O)N/N=C/c2ccncc2)cc1	38773151	OQWIXKFYNGFJFC-WOJGMQOQSA-N	296.330	1.869	50	40	CDGB	
Cc1nn(C)c(NC(=O)CCl)c1Br	160833	UZAPCVKDLBAGQU-UHFFFAOYSA-N	266.526	1.668	50	40	CDGB	
NNC(=O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1	37368265	DJKVWYRLTFCOMS-UHFFFAOYSA-N	281.621	1.287	50	40	CDGB	
N[P@](=O)(OCCCO)N(CCCl)CCCl	1560331	BZGFIGVSVQRQBJ-HNNXBMFYSA-N	279.104	1.232	50	40	CDGB	metabolite,world
O=C1CCC/C(=N/NC(=O)c2ccc([N+](=O)[O-])cc2)C1	103456556	WZAJLTMBJHSQMC-UVTDQMKNSA-N	275.264	1.824	50	40	CDGB	
O=C(O)c1ccc(/C=N/NC(=O)c2ccccc2O)cc1	3097444	LHMIACYGNUVTLM-CXUHLZMHSA-N	284.271	1.854	50	40	CDGB	
CCOC(=O)C(=O)N/N=C/c1ccc(CC)s1	2272448	KNYBVVFXOWSTMF-KPKJPENVSA-N	254.311	1.324	50	40	CDGB	
O=C(CCl)NCC(=O)c1ccccc1Br	71372345	KJGWEZXIHHTHHN-UHFFFAOYSA-N	290.544	1.987	50	40	CDGB	in-vitro
CC(C)(O)C(=O)N/N=C/c1c(F)cccc1Cl	32578397	CNIJAPFWMTXURS-MKMNVTDBSA-N	258.680	1.700	50	40	CDGB	
COC(=O)c1ccc(/C=N\NC(=O)c2ccc(C)nc2)cc1	30803027	LCRIFEVVAZSIHU-NVMNQCDNSA-N	297.314	1.941	50	40	CDGB	
N=C(CSS(=O)(=O)O)NCC1CCCCC1	31343367	HBVPIONTJSERNY-UHFFFAOYSA-N	266.388	1.670	50	40	CDGB	
COc1ccc([N+](=O)[O-])cc1-c1ccc(C(=O)NN)o1	73640252	QYHCDLFAWDNONZ-UHFFFAOYSA-N	277.236	1.467	50	40	CDGB	
COc1ccc(OC)c(/C=N\NC(=O)c2ccn(C)n2)c1	32573538	UVAAMLAMJASYKF-DHDCSXOGSA-N	288.307	1.201	50	40	CDGB	
C[N+](C)(C)CC(=O)N/N=C\c1cccc2ccccc12	4744297	GPBIBSMELVAMAZ-BOPFTXTBSA-O	270.356	1.996	50	40	CDGB	
N#C[C@@H](NNC(=O)c1ccccc1O)c1ccc(O)cc1	6513804	NMRCKZYOCFRXEB-CYBMUJFWSA-N	283.287	1.597	50	40	CDGB	
C/C(=N\NC(=O)c1ccc(O)cc1)c1csc(N)n1	53887221	ILESWPIENCYBHS-VIZOYTHASA-N	276.321	1.585	50	40	CDGB	
COc1ccc(OC)c(/C=C/C(=O)NNC(=O)C2CC2)c1	3310695	MXMMPVYEOIERNE-VMPITWQZSA-N	290.319	1.274	50	40	CDGB	
Cc1ccc(C(=O)NNC(=O)c2cccnc2)c(C)c1	13000464	YOYCQFQBGUPFQF-UHFFFAOYSA-N	269.304	1.773	50	40	CDGB	
COc1cc2c(cc1/C=N/NC(=O)c1ccncc1)OCO2	409051934	HDANKNBJYHKHIY-CAOOACKPSA-N	299.286	1.583	50	40	CDGB	
CC1(C)[C@]2(C)CC[C@@]1(C(=O)NN)[C@@H]2Br	217601488	GLDSHPDDCUQVRD-DRTBCBBWSA-N	261.163	1.566	50	40	CDGB	
O=C(CCl)Nc1nn2c(=O)c3ccccc3nc2s1	38700898	VSFIHDYLDWMMID-UHFFFAOYSA-N	294.723	1.482	50	40	CDGB	
Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)NN)c12	12394852	ZOCYPFJJVHBLTF-UHFFFAOYSA-N	286.266	1.941	50	40	CDGB	
COc1ccc(/C=N\NC(=O)C(C)C)c(OC)c1	58885379	XEXFWGKBPZZCMC-ZSOIEALJSA-N	250.298	1.810	50	40	CDGB	
CCN(c1ccc(C(=O)CCl)cc1)S(C)(=O)=O	3399209	FMQAESJOHQXANA-UHFFFAOYSA-N	275.757	1.894	50	40	CDGB	
BrCCOCCO[C@H]1CCCCO1	36428165	UFIBMWVYNLIJBB-VIFPVBQESA-N	253.136	1.941	50	40	CDGB	
CCOc1ccc(OCc2ccc(C(=O)NN)o2)cc1	2507408	SYAWBGYEWOAARL-UHFFFAOYSA-N	276.292	1.861	50	40	CDGB	
CC(=O)NNC(=S)Nc1cc(Cl)ccc1C	6788829	LMRKDFFYXJEOLQ-UHFFFAOYSA-N	257.746	1.986	50	40	CDGB	
CCNC(=S)NNC(=O)COc1ccc(C)c(C)c1	5795309	YPJSMHFUPGVQLH-UHFFFAOYSA-N	281.381	1.197	50	40	CDGB	
COCc1n[nH]c2c1[C@H](c1ccco1)C(C#N)=C(N)O2	5817887	WUBDBSPEBSCSLB-JTQLQIEISA-N	272.264	1.367	50	40	CDGB	
COC(=O)[C@@H]1C[C@@H](Cl)CN1C(=O)OC(C)(C)C	35070357	XNKQYQOTERJNHJ-SFYZADRCSA-N	263.721	1.776	50	40	CDGB	
CC(=O)N1CCC[C@@H]1CI	79436815	FQWFOHPCOJNRHA-SSDOTTSWSA-N	253.083	1.432	50	40	CDGB	
COC(=O)CNC(=O)CCCC[C@@H]1CCSS1	96114320	LACJSNFOSGSFAK-SECBINFHSA-N	277.411	1.990	50	40	CDGB	biogenic
COC(=O)C1=C(CCl)NC(=O)N[C@@H]1c1ccoc1	96515894	UMNWMSUYQRSFGH-SECBINFHSA-N	270.672	1.299	50	40	CDGB	
Cc1nccnc1N1CCC[C@@H](NC(=O)CCl)C1	91364275	VABHPVARSCIYTG-SNVBAGLBSA-N	268.748	1.109	50	40	CDGB	
O=C(NN=Cc1ccccc1O)c1ccccc1O	254482439	OMCYEZUIYGPHDJ-UHFFFAOYSA-N	256.261	1.862	50	40	CDGB	
C[C@@H]1COC[C@H]2COc3c(CCl)nc(Cl)nc3N21	1772715202	WADXMSDKUNMYKT-RQJHMYQMSA-N	290.150	1.855	50	40	CDGB	
COCCCNC(=O)/C(C#N)=C/c1cccs1	5006499	BQTLGYGVYWHMDY-CSKARUKUSA-N	250.323	1.808	50	40	CDGB	
O=C(CNc1ccc2c(c1)OCO2)N/N=C\c1ccco1	16430101	SQUWBCNTKTWRRY-APSNUPSMSA-N	287.275	1.571	50	40	CDGB	
CCCS[C@@]1(C)OC(N)=C(C#N)C1=C(C#N)C#N	100252629	FXQSMSOUZGQNOY-GFCCVEGCSA-N	260.322	1.914	50	40	CDGB	
CC(=O)/C(C#N)=C1\NC(=O)[C@@H](Cc2ccc(F)cc2)S1	100961063	JRFCSAZJRVWQNW-SLQMCABGSA-N	290.319	1.924	50	40	CDGB	
C/C(=N\NC(=O)c1ccoc1C)c1c(O)cc(C)oc1=O	102403177	KAJDUIRRNLRPJT-OVCLIPMQSA-N	290.275	1.709	50	40	CDGB	
CCOC(=O)CN(C(=O)CCl)c1ccc(F)cc1	2650163	HNWFYRBOVYEARO-UHFFFAOYSA-N	273.691	1.961	50	40	CDGB	
CC(=O)N(C[C@H]1CCN(C(=O)CCl)C1)C(C)C	79417068	WTEPQNBRFYZBLK-NSHDSACASA-N	260.765	1.331	50	40	CDGB	
COc1cc(/C=N/NC(N)=O)cc(Br)c1O	3525130	VCCMNDCSOIVLPQ-UUILKARUSA-N	288.101	1.166	50	40	CDGB	
CCOc1ccc(C(=O)NNC(=O)c2ccccn2)cc1	17268228	QJRXXJFIOAPHTP-UHFFFAOYSA-N	285.303	1.555	50	40	CDGB	
O=C1Nc2ccccc2/C1=N/NC(=O)[C@H]1C[C@@H]2CC[C@@H]1C2	100580248	VLOVJSOEYOLNPY-FOGDFJRCSA-N	283.331	1.895	50	40	CDGB	
CCC[C@H]1C(C#N)=C(N)Oc2cc(C)n(C)c(=O)c21	2228767	OVUCRZJXQPDXDI-VIFPVBQESA-N	259.309	1.664	50	40	CDGB	
O=C(CO)N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1	4525749	NYILBHZCJBYLRK-VGOFMYFVSA-N	289.247	1.297	50	40	CDGB	
O=C(NNC(=O)C1CCC1)c1cc(-c2ccccc2)n[nH]1	7948500	LDXQVDKEIWMDHM-UHFFFAOYSA-N	284.319	1.638	50	40	CDGB	
CC(=O)N(C[C@H]1CCCCN1C(=O)CCl)C1CC1	79417150	CFLQHFXOJFWXKC-GFCCVEGCSA-N	272.776	1.617	50	40	CDGB	
COc1ccccc1-n1c(C)cc(C(=O)NN)c1C	223709690	IVWWBRYYMUBPRS-UHFFFAOYSA-N	259.309	1.706	50	40	CDGB	
NNC(=O)Cc1ccc(NC(=O)c2ccc(F)cc2)cc1	225315249	YBQHRMHCPSHEND-UHFFFAOYSA-N	287.294	1.610	50	40	CDGB	
O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)[C@H](O)c1ccccc1	3024924	UAJXVYRFPLSACZ-DWKHYPNZSA-N	299.286	1.779	50	40	CDGB	
N#CC1=C(C#N)N/C(=C/C(=O)c2ccccc2)C(O)=N1	17720913	KRBZKWJNURGFSA-UXBLZVDNSA-N	264.244	1.572	50	40	CDGB	
COc1cccc(OCC(=O)NNC(=O)c2ccco2)c1	260075	BNWLJOWRMNHXJC-UHFFFAOYSA-N	290.275	1.128	50	40	CDGB	
O=C1C(F)=C(NCCCl)C(=O)C(F)=C1NCCCl	1745431	OPDTVWRDXQWIBL-UHFFFAOYSA-N	299.104	1.157	50	40	CDGB	
CC(C)N1CCC(=NNC(=O)c2ccc(O)cc2)CC1	55072050	YMWNNSWSECQPJW-UHFFFAOYSA-N	275.352	1.982	50	40	CDGB	
COC(=O)COc1ccccc1/C=C(/C#N)C(=O)N(C)C	59334929	KNPLNQRTOXJFRF-WQLSENKSSA-N	288.303	1.234	50	40	CDGB	
N#Cc1ccc(C(=O)N/N=C/c2ccccn2)cc1	57787025	SXKPFHZOHFUNRU-LICLKQGHSA-N	250.261	1.717	50	40	CDGB	
CC(C)(C)OC(=O)NNC(=O)c1ccnc(Cl)c1	71061819	LYKUCTVNESIOMQ-UHFFFAOYSA-N	271.704	1.905	50	40	CDGB	
CCNC(=O)N(C)NC(=O)Cc1ccc(CC)cc1	95457356	LTYDAYFGVCHRNC-UHFFFAOYSA-N	263.341	1.484	50	40	CDGB	
CC(=O)N(C[C@H]1CCCN(C(=O)CCl)C1)C(C)C	79417093	BBJMDAQMORIOQS-LBPRGKRZSA-N	274.792	1.721	50	40	CDGB	
CCS(=O)(=O)[C@@H](Br)[C@H](O)C(C)(C)C	96519137	WUPMZHVQMCYSGR-NKWVEPMBSA-N	273.192	1.549	50	40	CDGB	
COC(=O)/C(C#N)=C\c1cc2ccc(C)cc2[nH]c1=O	421507	QWZACRWVERRDQN-GHXNOFRVSA-N	268.272	1.917	50	40	CDGB	
Cc1nc2ccccn2c1C(=O)N/N=C/c1ccco1	7041476	QNZPKGXWXCBFAI-OQLLNIDSSA-N	268.276	2.000	50	40	CDGB	
CCNC(=O)C(=O)N/N=C/c1ccc(C(C)C)cc1	5456194	HNRRQHCOZIZDQC-CXUHLZMHSA-N	261.325	1.396	50	40	CDGB	
C#CCOc1ccc2ccccc2c1/C=N/NC(N)=O	7894864	YQJGQBSOULYDPN-LICLKQGHSA-N	267.288	1.854	50	40	CDGB	
CN1[C@H]2CC[C@@H]1CC(OC(=O)CBr)C2	1763682	QRXPCMXNKZZODZ-JVHMLUBASA-N	262.147	1.550	50	40	CDGB	
NNC(=O)c1cc(-c2cccc(Br)c2)[nH]n1	4243752	FDZIFWMVWMXZPD-UHFFFAOYSA-N	281.113	1.443	50	40	CDGB	
CC(=O)Oc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)O	100684283	RWAQICHJVANLQU-UHFFFAOYSA-N	253.210	1.835	50	40	CDGB	
CC(=O)Nc1nnc(CCBr)s1	36238967	AIYXDEBIKPTXMS-UHFFFAOYSA-N	250.121	1.434	50	40	CDGB	
C/C(=N/NC(=O)c1ccc(O)nn1)c1ccc(C)cc1	11329266	GQHAUFIKICMKSG-GDNBJRDFSA-N	270.292	1.645	50	40	CDGB	
O=C1Nc2ncccc2O[C@@H]1CCCBr	63110798	OHASRLNUBYAMTN-MRVPVSSYSA-N	271.114	1.956	50	40	CDGB	
COc1cc(/C(C)=N\NC(=O)c2ccncc2)ccc1O	13687501	WNCIVJGOERSJLE-YVLHZVERSA-N	285.303	1.950	50	40	CDGB	
CC1=C/C(=N\NC(=O)c2n[nH]c(=O)c3ccccc23)CC1	6211105	XEEYQHKOXRWJSN-YBEGLDIGSA-N	282.303	1.749	50	40	CDGB	
CN(CC(=O)NNC(=O)c1cccc(O)c1)c1ccccc1	66042635	XIUFKRJCZIEUPI-UHFFFAOYSA-N	299.330	1.290	50	40	CDGB	
CCc1[nH]nc2c1[C@@]1(CCN(C)C[C@H]1C)C(C#N)=C(N)O2	4631582	FNEJHFJOZCIQIG-RFAUZJTJSA-N	287.367	1.268	50	40	CDGB	
C/C(=N\NC(=O)c1nonc1C)c1cccs1	5537537	XITMCPXCPOGLHS-IZZDOVSWSA-N	250.283	1.594	50	40	CDGB	
O=C(CCl)N[C@@H]1CCN(C(=O)OCc2ccccc2)C1	79392607	TXAFAKTYRPGJMT-GFCCVEGCSA-N	296.754	1.753	50	40	CDGB	
Nc1nc(C(=O)OCCBr)cs1	16970970	KNNZJKDFZSGQFW-UHFFFAOYSA-N	251.105	1.277	50	40	CDGB	
CCCCC(=O)NNC(=O)Cn1cnc2ccccc21	9469583	WMVOVVBAPVGOII-UHFFFAOYSA-N	274.324	1.374	50	40	CDGB	
O=C(N/N=C/c1ccncc1)c1cc(-c2ccco2)n[nH]1	72212	KCPSGYMJSAFRFG-CXUHLZMHSA-N	281.275	1.829	50	40	CDGB	
IC[C@H]1C[n+]2ccccc2O1	286917	KUDRPUYETIEQAZ-ZETCQYMHSA-N	262.070	1.170	50	40	CDGB	
O=C(CCl)NCCCCCCNC(=O)CCl	4530331	JNDOUKGVUWNJGK-UHFFFAOYSA-N	269.172	1.257	50	40	CDGB	
Cc1nc(-c2cccc(NC(=O)CCl)c2)n[nH]1	37790346	UUKGHGVJLCZAND-UHFFFAOYSA-N	250.689	1.957	50	40	CDGB	
CCOC(=O)NNC(=O)[C@@]1(C)CC1(Cl)Cl	36310127	HZQBSHDHNHBBEB-SSDOTTSWSA-N	255.101	1.348	50	40	CDGB	
NCCCCCC(=O)N/N=C/c1ccc2nccnc2c1	2374297	JAXWGPUXPICMGV-YBFXNURJSA-N	285.351	1.599	50	40	CDGB	
CC(C)CC(=O)NNC(=O)c1cn(C)c2ccccc12	8144629	NDHWUOWHLJULJN-UHFFFAOYSA-N	273.336	1.985	50	40	CDGB	
O=C(CBr)CS(=O)(=O)c1ccccc1	39199749	JSMDGFFNIVDURQ-UHFFFAOYSA-N	277.139	1.424	50	40	CDGB	
CCOC(=O)c1cnc(N2CCC(O)CC2)nc1CCl	72207470	PQTABTWHEGUMPE-UHFFFAOYSA-N	299.758	1.353	50	40	CDGB	
NNC(=O)C[C@](O)(c1ccccc1)C1CCCCC1	95117334	JEXDUEIXQUXKOD-HNNXBMFYSA-N	262.353	1.835	50	40	CDGB	
N#C/C(=C\c1ccc[nH]1)C(=O)NCc1ccc2c(c1)OCO2	6240152	QPEBUIKZEXDKFX-KPKJPENVSA-N	295.298	1.967	50	40	CDGB	
COc1ccc(/C=N/NC(=O)c2ccc(/C=N/O)nc2)cc1	5513480	CGPCYALQJIGZMF-SSPCNXNLSA-N	298.302	1.662	50	40	CDGB	
CCCCOP(=O)(NNC=O)OCCCC	1737512	DAIPEUYNPIGFFQ-UHFFFAOYSA-N	252.251	1.979	50	40	CDGB	
N[P@@](=O)(OCCCCO)N(CCCl)CCCl	2031959	AGLBXNUDFAGBEN-MRXNPFEDSA-N	293.131	1.622	50	40	CDGB	
CCOC(=O)CN(C(=O)CCl)c1ccccc1	2522977	SGQRYQFBLARGLN-UHFFFAOYSA-N	255.701	1.822	50	40	CDGB	
O=C(Cl)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	8702120	TYFWYDNXTFVXKB-UHFFFAOYSA-N	270.672	1.810	50	40	CDGB	
COc1cc(/C(C)=N/NC(=O)c2cccnc2)ccc1O	54367938	LJBSPRSNDWSWFW-LICLKQGHSA-N	285.303	1.950	50	40	CDGB	
C[C@@]1(c2ccccc2)C(C#N)=C(N)NC(S)=C1C#N	23623374	HEQWRPRANYPIEG-CQSZACIVSA-N	268.345	1.906	50	40	CDGB	
NNC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1	3335192	SZMLCDPIFRXCDE-UHFFFAOYSA-N	279.303	1.538	50	40	CDGB	
CC(/C=C/c1ccco1)=N\NC(=O)C[n+]1ccccc1	13881974	QZONNJBLIFLZKE-YWRSBGDESA-O	270.312	1.773	50	40	CDGB	
CCCC[C@@H](C[C@@H](O)COCC(C)C)C(=O)NN	4828648	CVKKNZYHCVOMGZ-NWDGAFQWSA-N	260.378	1.206	50	40	CDGB	
CCN(CC)c1ccc([N+](=O)[O-])cc1/C=C(\C#N)C(N)=O	408996912	FLJJHCFHGRWIRN-YRNVUSSQSA-N	288.307	1.833	50	40	CDGB	
CN(NC(=O)Nc1cccc2cccnc12)C(N)=O	95455369	PNCVVMIQJHEWGA-UHFFFAOYSA-N	259.269	1.282	50	40	CDGB	
O=C(NCC(F)(F)F)N/N=C1/CCn2cccc21	54889208	ZIGPEDOOPJTDFJ-CHHVJCJISA-N	260.219	1.457	50	40	CDGB	
N#CCC(=O)N/N=C/c1ccccc1Br	1498112	YGJYIBOQSNQZQL-NTUHNPAUSA-N	266.098	1.813	50	40	CDGB	
C=CCOc1cccc(/C=N/NC(=O)C(=O)NC(C)C)c1	8218236	BBTZPTVJRGJDND-MHWRWJLKSA-N	289.335	1.226	50	40	CDGB	
O=C(Cc1ccccc1)NNC(=O)c1cc(F)cc(F)c1	16595013	NHDASNCBROMIMY-UHFFFAOYSA-N	290.269	1.969	50	40	CDGB	
O=S1(=O)C[C@@H](Cl)[C@H](NCc2cccc(F)c2)C1	575422915	XTZMDRJUWPFKGX-GHMZBOCLSA-N	277.748	1.320	50	40	CDGB	
CO[C@H]1O[C@@H](CCl)[C@H](Cl)C[C@H]1OC(C)=O	5063524	WBBHBLUJGMDNHY-HXFLIBJXSA-N	257.113	1.526	50	40	CDGB	
CCC(=O)NNC(=O)Cc1cccc2ccccc12	5916268	LUTSVIBHEPUFAB-UHFFFAOYSA-N	256.305	1.940	50	40	CDGB	
C[C@@H](Cl)C(=O)NCc1ccc(CN2CCOCC2)cc1	37389567	MGAPYPCKZXLASX-GFCCVEGCSA-N	296.798	1.762	50	40	CDGB	in-vitro
Cn1c(-c2nonc2NC(=O)CCl)nc2ccccc21	5616075	HTYXDMXSXGPVKR-UHFFFAOYSA-N	291.698	1.801	50	40	CDGB	
N#C/C(=C\c1ccc([N+](=O)[O-])o1)C(=O)NC[C@H]1CCCO1	2795113	QNAHJUJPFVQBJR-OALRPVAKSA-N	291.263	1.390	50	40	CDGB	
CCC(=O)NNC(=O)c1ccc(NC(=O)CC)cc1	493163	CZWZMSZDWSLSMG-UHFFFAOYSA-N	263.297	1.206	50	40	CDGB	
CN1CCC(=NNC(=O)c2ccc([N+](=O)[O-])cc2)CC1	59411212	SHGDNINIJFSVHA-UHFFFAOYSA-N	276.296	1.406	50	40	CDGB	
CC(C)CNC(=O)CC(=O)N/N=C/c1ccccc1F	59515310	MMWDWNQDOGLSLF-RQZCQDPDSA-N	279.315	1.438	50	40	CDGB	
CCCCC(=O)NNC(=O)COc1ccc(C)cc1	12755226	QBGFMQOXDYHRIE-UHFFFAOYSA-N	264.325	1.711	50	40	CDGB	
CNC(=O)/C(C#N)=C\c1cccn1-c1ccc(C(=O)O)cc1	408942298	XGZMDRHCTURJBM-XFXZXTDPSA-N	295.298	1.828	50	40	CDGB	
O=C(CC(=O)NN=C1CCCC1)NCc1ccccc1	4524868	JDSFQFKSTKCFPF-UHFFFAOYSA-N	273.336	1.739	50	40	CDGB	
C[C@@H](Oc1ccc(F)cc1)C(=O)NNC(=O)c1ccco1	15904241	LIOOKJZBLWCTQZ-SECBINFHSA-N	292.266	1.647	50	40	CDGB	
C/C(=N/NC(=O)c1cc(O)ccc1O)c1cnn(C)c1C	17022076	UFGYDHYLUOMZJH-PXNMLYILSA-N	288.307	1.294	50	40	CDGB	
O=C(COc1ccccc1)N/N=C\c1ccncc1	33661914	PHMDAEZEBANTGH-YBEGLDIGSA-N	255.277	1.611	50	40	CDGB	
CC(C)(C)CC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1	5641053	GGSPQZBJSOJITH-UHFFFAOYSA-N	279.296	1.792	50	40	CDGB	
CCOC(=O)/C(C#N)=C1/C(=O)N(CC)c2ccccc21	4591743	PMZQUCIZDXYCJA-ACCUITESSA-N	270.288	1.893	50	40	CDGB	
CN(C)c1ccc(-n2cccc2/C=N/NC(=O)CC#N)cc1	4748941	CNGUBZMDFVAZOR-LDADJPATSA-N	295.346	1.907	50	40	CDGB	
CC(=O)Nc1ccc(N2C[C@H](C(=O)Cl)CC2=O)cc1	45953762	IHOCSWFLNPGCFA-SECBINFHSA-N	280.711	1.763	50	40	CDGB	
O=C(N/N=C\c1ccccc1O)[C@H](O)c1ccccc1	73113892	WHKXROBPWNTYIX-KWZJRMENSA-N	270.288	1.576	50	40	CDGB	
CCNC(=O)NNC(=O)c1ccc2ccccc2c1	49166179	PDHUCGJCZRUODP-UHFFFAOYSA-N	257.293	1.804	50	40	CDGB	
CSS(=O)(=O)c1cccc(S(=O)(=O)SC)c1	255187314	CSJFLWOUZINUAK-UHFFFAOYSA-N	298.432	1.790	50	40	CDGB	
O=C(O)[C@@H]1CCCC[C@H]1C(=O)NNCc1ccccc1	5900392	NERRKLCSXCFPMN-CHWSQXEVSA-N	276.336	1.698	50	40	CDGB	
CC1=C(C#N)C(=O)NC(=O)/C1=C\Nc1ccccc1O	16694145	HKXQBOMQGGBYDE-YFHOEESVSA-N	269.260	1.184	50	40	CDGB	
COc1ccccc1/C=N/NC(=O)Cn1ccc(C)n1	2763205	UJVYBPGIVMVQJL-OQLLNIDSSA-N	272.308	1.350	50	40	CDGB	
CC(C)CNC(=O)CC(=O)N/N=C/c1cccs1	2186500	ZQYFZEQLKBFEMS-RIYZIHGNSA-N	267.354	1.361	50	40	CDGB	
CCOC(=O)CSC1=C(C#N)C(C)(C)[C@H](C#N)C(=O)N1	1439891	WQVQFGAGAQJFMM-MRVPVSSYSA-N	293.348	1.314	50	40	CDGB	
COc1ccnc(NNC(=O)Cc2cccc(F)c2)n1	40510809	IJNHKCRIOCXGAS-UHFFFAOYSA-N	276.271	1.310	50	40	CDGB	
CC(=O)N/N=C1/C(=O)Nc2c1cccc2C(F)(F)F	53603898	AOGCMTVTPFXXRH-UHFFFAOYSA-N	271.198	1.498	50	40	CDGB	
COC(=O)/C(C#N)=C1/NC(=O)C[C@@H](c2ccccc2)[C@H]1C#N	104309732	ROOZMSDNCRRZJK-ZZDFFKCPSA-N	295.298	1.381	50	40	CDGB	
Cc1ccc(C(=O)N/N=C2/C(=O)N(C)c3ccccc32)cn1	6088598	PNAIOHNSGRISPU-NBVRZTHBSA-N	294.314	1.501	50	40	CDGB	
Cc1cc(OCC(=O)NN)c([N+](=O)[O-])c(C)c1Cl	216909265	NXOMUUMFENETPX-UHFFFAOYSA-N	273.676	1.234	50	40	CDGB	
COc1ccc(/C=N/NC(=O)c2ccc(C)nc2)cc1O	261569	GPXLIDFDDMCILL-CAOOACKPSA-N	285.303	1.868	50	40	CDGB	
COc1ccccc1NC(=O)C(=O)NN=C1CCCC1	13922034	QRLDCZVCJHTCSL-UHFFFAOYSA-N	275.308	1.680	50	40	CDGB	
Cc1cc(C)nc(SCC(=O)N/N=C/c2ccoc2)n1	8336704	UQZBTSXNWKVYJC-MKMNVTDBSA-N	290.348	1.929	50	40	CDGB	
NC(=O)C(=O)N/N=C/c1ccccc1OCc1ccccc1	3575454	SRRRNXPCVBZXNQ-VCHYOVAHSA-N	297.314	1.201	50	40	CDGB	
Cc1cc(C)nc(NNC(=O)c2cnc3ccccc3n2)n1	22234911	VPENUHWPODPGSB-UHFFFAOYSA-N	294.318	1.794	50	40	CDGB	
CN(CC(=O)Nc1ccccc1Cl)C(=O)CCl	3336137	TYDBVPVIEUGZDM-UHFFFAOYSA-N	275.135	1.976	50	40	CDGB	
O=C[C@@H](Br)CN1C(=O)c2ccccc2C1=O	62152619	KOEWKJNJIVWJBL-ZETCQYMHSA-N	282.093	1.245	50	40	CDGB	
N#CC(C#N)=CN1CCN(c2ccccc2F)CC1	2561606	VDGKUDDGQSHGSC-UHFFFAOYSA-N	256.284	1.879	50	40	CDGB	
C[C@H](CC(=O)[C@@H]1[C@H](C)C=CCC1(C)C)NNC(N)=O	4672348	NVVMHSHMFCZKID-FOGDFJRCSA-N	267.373	1.745	50	40	CDGB	
N#C/C(=C\[C@H]1CC=CCC1)C(=O)N[C@@H]1CCS(=O)(=O)C1	16732819	RFPBALMBMLPJTC-NUBPSFNZSA-N	294.376	1.096	50	40	CDGB	
NNC(=O)Nc1ccc(I)cc1	36948097	UJGWYDJNDZUYMY-UHFFFAOYSA-N	277.065	1.286	50	40	CDGB	
C[C@H]1CN([C@H](C)C(=O)NCCCCl)C[C@@H](C)O1	575424278	YCNXCZAGTRJXPR-OUAUKWLOSA-N	262.781	1.229	50	40	CDGB	
CCCCCC(=O)NNS(=O)(=O)c1ccc(C)cc1	5417846	DTZYGAJPQZETOM-UHFFFAOYSA-N	284.381	1.885	50	40	CDGB	
N#CC(C#N)=Cc1ccc(OCCN2CCOCC2)cc1	20457641	ZXPGTXVLYGOEDJ-UHFFFAOYSA-N	283.331	1.828	50	40	CDGB	
CCOC(=O)NNC(=O)[C@H]1CCCc2ccccc21	46544299	KBSQOINBWXOXMG-LBPRGKRZSA-N	262.309	1.884	50	40	CDGB	
Cc1cc(C)c(C(=O)NNC(=O)C(C)C)c(Cl)n1	96004523	HBVLYBNNUFROAC-UHFFFAOYSA-N	269.732	1.769	50	40	CDGB	
N#CC1=C(N)N=C(S)[C@@H](C(N)=O)[C@H]1c1ccccc1F	496374	YAAPJKWMAGHGGK-VHSXEESVSA-N	290.323	1.047	50	40	CDGB	
COc1ccc(C(=O)NNC(=O)OC(C)(C)C)cc1	4191525	MKWNDPLBLUYPKK-UHFFFAOYSA-N	266.297	1.865	50	40	CDGB	
CC(C)(C)OC(=O)N(N)c1ccc(C(=O)O)cn1	59700913	YERLOZBRNQJUPA-UHFFFAOYSA-N	253.258	1.395	50	40	CDGB	
O=C(c1ccccc1)N1C[C@@H]2C[C@H](Br)[C@@H]1[C@@H]2O	100018192	JXRJGLUSANXWQK-NNYUYHANSA-N	296.164	1.655	50	40	CDGB	
O=C(CCl)NCc1cccc(C(=O)NC2CC2)c1	62146693	ODHMLJGWBMAUKE-UHFFFAOYSA-N	266.728	1.434	50	40	CDGB	in-vitro
Cc1ccc(S(=O)(=O)/C(C#N)=C/NN(C)C)cc1	5217819	NFDKWWPAKOZTLY-FMIVXFBMSA-N	265.338	1.200	50	40	CDGB	
C[C@]1(c2ccccc2)C(C#N)=C(S)NC(=O)[C@@H]1C#N	6621781	RZSQEPPLQLZMSM-IINYFYTJSA-N	269.329	1.879	50	40	CDGB	
CC/C(C)=N/NC(=O)c1n[nH]c(=O)c2ccccc12	5727565	ZWVINXQEESFECH-RIYZIHGNSA-N	258.281	1.439	50	40	CDGB	
C[C@H]1C[C@@H]1C(=O)NNC(=O)COc1ccccc1Cl	17199722	RNQKCNPIVYFNLA-IUCAKERBSA-N	282.727	1.522	50	40	CDGB	
C[C@@H]1C[C@@H]1C(=O)NNC(=O)c1ccccc1-n1cccc1	17363363	VKLCJDSKGBSEOL-YPMHNXCESA-N	283.331	1.894	50	40	CDGB	
CC(=O)N/N=C/c1cccn1-c1cccc(C(=O)O)c1	409102678	VWRCLMSKKVSXEB-OQLLNIDSSA-N	271.276	1.646	50	40	CDGB	
O=C(CCl)NNC(=O)[C@H]1CC=C[C@H]1C(Cl)Cl	159260	RKESAPPEQAAMQG-RITPCOANSA-N	285.558	1.369	50	40	CDGB	
O=C(NNC(=O)c1ccccc1O)c1ccc(F)cc1	3155798	QLUPKBXNSZIRRU-UHFFFAOYSA-N	274.251	1.606	50	40	CDGB	
O=C(CCl)NCc1ccc(NC(=O)C2CC2)cc1	37389635	IXDYXPBHSRPCFH-UHFFFAOYSA-N	266.728	1.890	50	40	CDGB	in-vitro
O=C(N/N=C/[C@@H]1C[C@@H]2CC[C@@H]1C2)c1cc(O)c(O)c(O)c1	102246320	KBNYJMWSFDNCDJ-YKAJEVOOSA-N	290.319	1.955	50	40	CDGB	
C[C@H](Cl)C(=O)N[C@H](C)c1ccc(S(N)(=O)=O)cc1	35222649	AYMWXTIHOJTITC-JGVFFNPUSA-N	290.772	1.139	50	40	CDGB	
N#C/C(=C/c1c(F)cccc1Cl)C(=O)NC(N)=O	409237372	WFZRXDXMJKRUND-XQRVVYSFSA-N	267.647	1.581	50	40	CDGB	
CCn1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)n1	253396914	FEZFMCLRAWWRSA-CYBMUJFWSA-N	284.319	1.718	50	40	CDGB	
NC(=O)N/N=C/c1cc2c(cc1Br)OCO2	7894808	AVAFMAUSSBROPJ-KGVSQERTSA-N	286.085	1.180	50	40	CDGB	
Cc1ccc(OCC(=O)NNC(=O)CC(C)(C)C)cc1	14187600	GJDZYIZTNSDVKZ-UHFFFAOYSA-N	278.352	1.957	50	40	CDGB	
CC[n+]1ccc([C@@H]2C(C#N)=C(N)OC(C)=C2C(=O)O)cc1	49765	WSOFTLHHZMYVCE-CYBMUJFWSA-O	286.311	1.160	50	40	CDGB	
COc1ccnc(NNC(=O)c2cccc(C#N)c2)n1	40510807	YGHHXEJIRWSGGP-UHFFFAOYSA-N	269.264	1.114	50	40	CDGB	
CC(C)N(CC[C@@H]1NCc2ccccc2N1)NC=O	6327512	GKCXVFKBPVBODQ-CQSZACIVSA-N	262.357	1.289	50	40	CDGB	
CC(C)CC(=O)N/N=C/c1ccc(OCC(N)=O)cc1	20244079	VJWVPHZZCTUXHZ-LZYBPNLTSA-N	277.324	1.047	50	40	CDGB	
CC(=O)c1cc2c(cc1NC(=O)CCl)OCCO2	4189447	MTJGBADPPUJZEA-UHFFFAOYSA-N	269.684	1.838	50	40	CDGB	
COc1ccc(C/C(C)=N/NC(=O)C(=O)NC(C)C)cc1	4680626	OEBXURDUFSPMNA-GZTJUZNOSA-N	291.351	1.254	50	40	CDGB	
CNC(=S)NNC(=O)COc1ccc(Cl)cc1C	6826073	VPWXICMFOLSCRI-UHFFFAOYSA-N	287.772	1.152	50	40	CDGB	
C[C@@H](Br)C(=O)NC[C@H](O)c1ccccc1F	95097913	KBNZQKMZGOWDCT-XCBNKYQSSA-N	290.132	1.759	50	40	CDGB	
O=C(NNC(=O)[C@@H]1[C@H]2CCCC[C@H]21)[C@H]1CC12CCC2	245380170	SKOYWDBYIOYWOC-KXNHARMFSA-N	262.353	1.760	50	40	CDGB	
Cc1cc(OCC(=O)NNC(=O)[C@H]2C[C@@H]2C)ccc1Cl	12904878	FWDLRGHNRLCPCT-KWQFWETISA-N	296.754	1.831	50	40	CDGB	
C[C@@]1(CO)CC[C@@H](CO)[C@@]1(C)CBr	4137291	YNMYGKIFOPCRMB-LPEHRKFASA-N	251.164	1.789	50	40	CDGB	
O=C(NNC(=S)N[C@H]1C[C@@H]2C=C[C@H]1C2)c1cccnc1	4322158	ASJKZPIBOOENIN-SCVCMEIPSA-N	288.376	1.155	50	40	CDGB	
C[C@@H](Cl)C(=O)NC(=O)Nc1ccc2c(c1)OCCO2	12504925	PPDQSTWHYLZZCH-SSDOTTSWSA-N	284.699	1.733	50	40	CDGB	
Cn1c(/N=C(\O)CCl)c(C(N)=O)sc1=S	53944194	DYCOFLRNMWGKHP-UHFFFAOYSA-N	265.747	1.742	50	40	CDGB	
O=C(NCCc1cccnc1)NNC(=O)c1cccs1	29327667	GXIQGFSDODSFOE-UHFFFAOYSA-N	290.348	1.330	50	40	CDGB	
CCOC(=O)/C(C#N)=C/Nn1c(C)nc2ccccc2c1=O	7697709	WPYCJFRHEAPBQR-PKNBQFBNSA-N	298.302	1.219	50	40	CDGB	
COc1nccnc1CN(C(=O)CCl)C(C)C	79435501	ZYBXIVCCSJYLRW-UHFFFAOYSA-N	257.721	1.461	50	40	CDGB	
O=C(NNC(=O)[C@@H]1C[C@H]2CC[C@@H]1C2)c1ccncc1	5380413	SXVFOTUNQMXIDO-MVWJERBFSA-N	259.309	1.279	50	40	CDGB	
CCNC(=S)NNC(=O)c1cc2ccccc2o1	5795348	KJTFPCVZAUQTHK-UHFFFAOYSA-N	263.322	1.562	50	40	CDGB	
O=C(NNc1ncnc2[nH]cnc12)c1cccs1	16758304	UTJLRBNLEBISRC-UHFFFAOYSA-N	260.282	1.171	50	40	CDGB	
Cc1cc(=O)[nH]c(NN2[C@@H](Cl)C(=O)[C@@H]2c2ccco2)n1	17219008	PRHJRFDYVPGIPI-GXSJLCMTSA-N	294.698	1.189	50	40	CDGB	
CCCC[C@]1(C(=O)OCC)CCC/C1=N\NC(N)=O	5421064	XYOYQCHTBRLTEF-LERPTODRSA-N	269.345	1.934	50	40	CDGB	
CC(=O)NNC(=O)c1cc([N+](=O)[O-])ccc1Cl	153170	UIOJAVUNWYUVOQ-UHFFFAOYSA-N	257.633	1.029	50	40	CDGB	
C/C(=N\NC(=O)Cc1cc(O)n[nH]1)c1ccc(Cl)cc1	13552863	IFBIIPWEBXUFSU-OVCLIPMQSA-N	292.726	1.852	50	40	CDGB	
COc1ccc(OC)c(N/C=N/C(C#N)=C(\N)C#N)c1	20388097	VMYGCMRPJQBHBP-BENRWUELSA-N	271.280	1.361	50	40	CDGB	
Cc1cc(C)nc(NNC(=O)CCc2c(C)noc2C)n1	22235898	JUWRSYKRCXZZRA-UHFFFAOYSA-N	289.339	1.774	50	40	CDGB	
CC1(C)[C@@]2(C=O)CC[C@@]1(C(=O)O)[C@@H]2Br	103708556	FRNJPALZSHXLCO-DRTBCBBWSA-N	261.115	1.840	50	40	CDGB	
O=C(CCBr)NC(=O)OCC(F)(F)F	3164278	MXVZTNFORNTWSM-UHFFFAOYSA-N	278.024	1.587	50	40	CDGB	
O=C(Cc1ccccc1)NNC(=O)c1ccc(F)cc1F	8766954	CDRFWNPSFDEGAV-UHFFFAOYSA-N	290.269	1.969	50	40	CDGB	
O=C(N/N=C1/CCOc2ccccc21)c1ccccn1	38366261	SCFQMLIRQWLAAJ-ATVHPVEESA-N	267.288	1.998	50	40	CDGB	
C=CCNC(=S)NNC(=O)c1ccc(OCCC)cc1	8828617	JYURFXOTCKVPKL-UHFFFAOYSA-N	293.392	1.770	50	40	CDGB	
O=C(NN=C1CCCCCC1)C(=O)NC1CCCC1	4499515	XMXZUPCNZQGCGE-UHFFFAOYSA-N	265.357	1.872	50	40	CDGB	
Cc1ccc(C(=O)NNC(=S)NC(=O)CC(C)C)cc1	4538262	QBPOENFVDTYMSY-UHFFFAOYSA-N	293.392	1.677	50	40	CDGB	
C/C(=N\NC(=O)c1ccncc1)c1cccc(N)c1	16989420	XZOXLFAZGREGCX-LICLKQGHSA-N	254.293	1.818	50	40	CDGB	
CC(C)=CC(=O)NNC(=O)c1ccc2c(c1)OCCO2	95947846	RFBAIZCFWVGVSK-UHFFFAOYSA-N	276.292	1.185	50	40	CDGB	
O=C1OC(=O)[C@@H]2CC3=C(C[C@H]12)Nc1ccccc1N3	100013751	NFDDMCWCJVJCQI-OCAPTIKFSA-N	256.261	1.845	50	40	CDGB	
N#CC1=C(N)Oc2ccc(N)cc2[C@@H]1c1cccnc1	125685	QIAABJUGHPCJRH-AWEZNQCLSA-N	264.288	1.882	50	40	CDGB	
CCN(CCCl)/N=N/c1nc2c(O)ncnc2[nH]1	104368852	ZGGTWAPTEFQKKF-FOCLMDBBSA-N	269.696	1.618	50	40	CDGB	
C/C(CCc1ccc(O)cc1)=N\NC(=O)c1cnccn1	55355875	OSNJOPOBHJQSCI-WOJGMQOQSA-N	284.319	1.921	50	40	CDGB	
CN1C(=O)/C(=N/NC(=O)c2ccncc2)c2ccccc21	100436052	HSKABAANHZJCGO-GHRIWEEISA-N	280.287	1.192	50	40	CDGB	
O=C(NNc1ncccn1)c1c(Cl)nc2ccccn12	48696287	LRXHMGXHVOGTEY-UHFFFAOYSA-N	288.698	1.535	50	40	CDGB	
COc1ccccc1NCC(=O)N/N=C/c1cccn1C	4711918	RJSRMXQSEBULHR-LICLKQGHSA-N	286.335	1.596	50	40	CDGB	
O=C(CCl)N(C1CCCCC1)[C@H]1CCS(=O)(=O)C1	7141246	NEISTALGUSTYIU-NSHDSACASA-N	293.816	1.574	50	40	CDGB	
C/C(=N\NC(=O)CC1(C)OCCO1)c1ccc(F)cc1	83254586	SPLLJSJRFCTNLF-MHWRWJLKSA-N	280.299	1.819	50	40	CDGB	
COc1cc(/C=C(\C#N)C(N)=S)cc(OC)c1OC	137870	QRTVQOCXVYUFQB-RUDMXATFSA-N	278.333	1.905	50	40	CDGB	
COc1cc(/C=N/NC(C)=O)cc(Br)c1O	5383045	NGSSKUUOJPUUCL-LFYBBSHMSA-N	287.113	1.633	50	40	CDGB	
O=C(N/N=C/c1cccc(O)c1)c1ccc2c(c1)OCO2	3576519	XPZJEZKZZXKCEQ-LZYBPNLTSA-N	284.271	1.885	50	40	CDGB	
CCC(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1	512402	FFVDGHDRDPONJR-UHFFFAOYSA-N	275.308	1.206	50	40	CDGB	
O=C(NNC(=O)[C@H]1CCCC[C@@H]1C(=O)O)c1ccccc1	2759021	WTRNKGKTTLXOMT-RYUDHWBXSA-N	290.319	1.339	50	40	CDGB	
COC(=O)N/N=C/C(=C\Nc1ccccc1)[N+](=O)[O-]	104295547	XGGRQENOJDFIHH-OOHIBURESA-N	264.241	1.558	50	40	CDGB	
Cc1c(/C=N/NC(=O)[C@]2(C)CC2(Cl)Cl)cnn1C	2089755	TVIPPAZEJJTCIJ-ZRBFANTOSA-N	289.166	1.763	50	40	CDGB	
C/C(=N\NC(N)=O)[C@H]1C[C@@H](c2ccccc2)C(=O)O1	4764949	MSIUWGXISBNJFT-SLDKGUOFSA-N	261.281	1.130	50	40	CDGB	
O=C(COc1ccc(Cl)cc1)NNC(=O)[C@H]1CCCO1	5769854	VNMJZJLQMRZABQ-LLVKDONJSA-N	298.726	1.045	50	40	CDGB	
COc1cccc(C(=O)N/N=C/c2cccnc2)c1	4804476	DFEZNONQRNVOOM-MHWRWJLKSA-N	255.277	1.854	50	40	CDGB	
CC(=O)N/N=C1\C(=O)N(C2CSC2)c2ccc(C)cc21	223722234	HFKDXVJKCKQORQ-SSZFMOIBSA-N	289.360	1.297	50	40	CDGB	
O=C1N[C@@H](Cc2cccc(Br)c2)C(=O)O1	1772714634	ARBGGKXPWWGPCV-QMMMGPOBSA-N	270.082	1.627	50	40	CDGB	
Nc1c(C(=O)CCl)c(=O)[nH]c(=O)n1C1CCCCC1	11566799	JNCSYZBJAXFOAF-UHFFFAOYSA-N	285.731	1.046	50	40	CDGB	
COc1ccc(N2CCN(C(=O)[C@H](C)Cl)CC2)cc1	13609342	YBRWRULVXYBZCY-NSHDSACASA-N	282.771	1.971	50	40	CDGB	
O=C1NCCC[C@H]1C(=O)N/N=C/c1ccccc1Cl	552983	BBTDBHNUBHADTP-LYQMGENXSA-N	279.727	1.316	50	40	CDGB	
Cc1ccccc1NC(=O)C(=O)NN=C1CCCC1	58885879	CAMVEXFNLHFMIG-UHFFFAOYSA-N	259.309	1.980	50	40	CDGB	
CC(C)C(=O)NNC(=S)Nc1ccc2c(c1)OCCO2	6386483	DHEXHOVXKGWCCM-UHFFFAOYSA-N	295.364	1.431	50	40	CDGB	
COc1ccc(CN2CCCN(C(=O)CCl)CC2)cc1	90225810	ZRGHCYAVZQYCLF-UHFFFAOYSA-N	296.798	1.968	50	40	CDGB	in-vitro
C[C@H]1C[C@@H](C)CN(CC(=O)NNC(=O)c2ccccc2)C1	7788175	ORQUUFHORXPHOS-BETUJISGSA-N	289.379	1.426	50	40	CDGB	
CCOc1ccc(-c2ccc(C(=O)NN)o2)cc1[N+](=O)[O-]	73640256	IBSFGIUWUIEBSO-UHFFFAOYSA-N	291.263	1.857	50	40	CDGB	
Cc1cccc(/C=N/NC(=O)Cn2nccc2C)n1	139126	MKBMZBCDYFKJGN-RIYZIHGNSA-N	257.297	1.045	50	40	CDGB	
COC(=O)C(=O)[C@H](Cl)C(=O)Cc1ccccc1	100200245	UUONDKWLHRKSSY-SNVBAGLBSA-N	254.669	1.148	50	40	CDGB	
CCOc1cc(/C=N/NC(N)=O)cc(Cl)c1O	5953405	FKHIKMDQBHTLDR-WLRTZDKTSA-N	257.677	1.447	50	40	CDGB	
O=C(Cn1nc2ccccc2n1)N/N=C/c1ccc(F)cc1	482874	LHSQNXGGXZBQNY-RQZCQDPDSA-N	297.293	1.721	50	40	CDGB	
CCOC(=O)[C@H]1C(C#N)=C(N)OC(C)=C1c1ccncc1	492397	YZEDUDUXFWYHRD-ZDUSSCGKSA-N	285.303	1.716	50	40	CDGB	
O=C(O)c1cccc(C[C@@H](Br)C(=O)O)c1	1667736	KQJYLOJYMYQEFS-MRVPVSSYSA-N	273.082	1.775	50	40	CDGB	in-vitro
COc1cc(C(=O)N=C=S)cc(OC)c1OC	1688216	SRJJUWPSSFADES-UHFFFAOYSA-N	253.279	1.955	50	40	CDGB	
C=CCNC(=O)C(=O)N/N=C/c1ccc(OC(C)C)cc1	7784437	GNWCAIFRGSJEBW-LICLKQGHSA-N	289.335	1.226	50	40	CDGB	
CN(C)c1cccc(C(=O)NNC(=O)C2CCC2)c1	22629894	YEURQKAXEBWHNJ-UHFFFAOYSA-N	261.325	1.314	50	40	CDGB	
O=C(NN[C@H]1/C(=N\O)[C@H]2CC[C@@H]1C2)c1ccccc1	100964856	JSIOGDDMMPRBAU-QPUPJPMOSA-N	259.309	1.550	50	40	CDGB	
N#CC1=C(N)n2ncnc2N[C@H]1c1cccc([N+](=O)[O-])c1	3907205	WQOIAHVTYXVWRH-JTQLQIEISA-N	283.251	1.004	50	40	CDGB	
Cc1cccc(NC(=O)NNC(=O)c2ccncc2)c1	6550058	JHQRGTVADUZIPI-UHFFFAOYSA-N	270.292	1.857	50	40	CDGB	
COCC(=O)N/N=C(\C)CC(=O)Nc1ccccc1C	4616556	QODSAXXSHINKAI-LFIBNONCSA-N	277.324	1.462	50	40	CDGB	
CN(CCO)c1ccc(/C=N/NC(=O)c2ccccn2)cc1	7893386	TUYRQKXDBAQWHI-LDADJPATSA-N	298.346	1.274	50	40	CDGB	
COC(=O)NNC(=O)Cc1c(Cl)cccc1Cl	9316895	PGVOYDLOXPSFBI-UHFFFAOYSA-N	277.107	1.923	50	40	CDGB	
Cc1cc(C)n(CC(=O)NNC(=O)/C=C/c2ccccc2)n1	8292278	DBMGZHJFBCJDKK-CMDGGOBGSA-N	298.346	1.361	50	40	CDGB	
CCN(C[C@@H]1CCCCN1C(=O)CCl)C(C)=O	83320876	SQZIJROAGDWPTH-NSHDSACASA-N	260.765	1.475	50	40	CDGB	
Cc1cc(C)n(CC(=O)N/N=C/c2cccnc2)n1	188811	BGOFCXHIEGSXHB-OVCLIPMQSA-N	257.297	1.045	50	40	CDGB	
CCCCCOc1ccc(NC(=O)C(=O)NN)cc1	15014100	GSSASMYGJKNVMO-UHFFFAOYSA-N	265.313	1.184	50	40	CDGB	
O=C(NNc1nc2c(F)cccc2s1)C1=COCCO1	246134	OJANWWKIDMVJCK-UHFFFAOYSA-N	295.295	1.767	50	40	CDGB	
Cn1nccc1C(=O)N/N=C/c1ccccc1Cl	258565	VGVMNEMIVOAWPP-RIYZIHGNSA-N	262.700	1.837	50	40	CDGB	
CC(C)=CC(=O)NNC(=O)c1cccc([N+](=O)[O-])c1	46465534	NLXWEYAJEDMUTB-UHFFFAOYSA-N	263.253	1.322	50	40	CDGB	
ClCCN(CCCl)c1ncnc2[nH]ncc12	4430840	KPSUBRCWJHZUNX-UHFFFAOYSA-N	260.128	1.637	50	40	CDGB	
CC[C@@H]1C(C#N)=C(N)OC2=C1C(=O)O[C@H]1C=CC=C[C@H]21	6706806	SBJYYSTXYHNSRM-YWVKMMECSA-N	270.288	1.658	50	40	CDGB	
O=C(CC(=O)N/N=C\c1cccnc1)NCc1ccccc1	59444841	VJHORVVSWJMUDX-UNOMPAQXSA-N	296.330	1.238	50	40	CDGB	
COC(=O)N/N=C/c1n[nH]cc1-c1ccc(F)cc1	4112993	TZFNKPMADPBYBG-VIZOYTHASA-N	262.244	1.906	50	40	CDGB	
Cc1csc(SCC(=O)NNC(=O)c2ccco2)n1	7195807	MCMQUZZPXGDARL-UHFFFAOYSA-N	297.361	1.598	50	40	CDGB	
CCOC(=O)N/N=C1/C(O)=Nc2cc3c(cc21)OCCO3	7948620	CHAKMSHFUXNZQS-UHFFFAOYSA-N	291.263	1.510	50	40	CDGB	
O=C(N/N=C\c1cccnc1)[C@@H](O)c1ccccc1	33325747	JZZNOWHIYQEEGB-ATTDUZETSA-N	255.277	1.265	50	40	CDGB	
CC(C)(C)OC(=O)NC[C@H]1CCN(C(=O)CCl)C1	79408673	OTAOYNVLHKMUMW-SECBINFHSA-N	276.764	1.598	50	40	CDGB	
CC(=O)N(C1CC1)[C@H]1CCCN(C(=O)CCl)C1	79417137	NIHXMWHXFHGKPC-NSHDSACASA-N	258.749	1.227	50	40	CDGB	
CNC(=O)/C(C#N)=C/c1cc(C)n(C[C@H]2CCCO2)c1C	45163701	QBKWELOUASGXQT-UJMHRVFCSA-N	287.363	1.937	50	40	CDGB	
Cc1ccc(C(=O)NNC(=O)CSC(C)C)cc1	24487322	XWJOJKICDKMXHY-UHFFFAOYSA-N	266.366	1.898	50	40	CDGB	
O=S1(=O)C[C@@H](Cl)[C@@H](NCc2ccccc2Cl)C1	575421340	OUPCQMJWCGGSOL-MNOVXSKESA-N	294.203	1.834	50	40	CDGB	
COCC(=O)NNC(=S)Nc1cccc2ccccc12	5393843	BXKNEGRCIIGXKH-UHFFFAOYSA-N	289.360	1.804	50	40	CDGB	
CC(=O)NNC(=O)c1cccc(Br)c1	143091	XEYPICKTYZCASV-UHFFFAOYSA-N	257.087	1.230	50	40	CDGB	
Cn1c(CBr)nc2c1C(=O)C=CC2=O	1608435	DKOFUYLJUGQNOS-UHFFFAOYSA-N	255.071	1.250	50	40	CDGB	
C[C@H]1CCCC[C@@H]1NC(=S)NNC(=O)C1CCC1	42085510	FSJGHLYDJLBEHB-ONGXEEELSA-N	269.414	1.861	50	40	CDGB	
N=C(CSS(=O)(=O)O)NC[C@H]1C[C@@H]2CC[C@@H]1C2	104157826	HAKZCKGHHUUXDJ-IWSPIJDZSA-N	278.399	1.525	50	40	CDGB	
Cc1cccc(Nc2nnc(CC(=O)NN)s2)c1	67341914	WWCISJVJXLJHOX-UHFFFAOYSA-N	263.326	1.123	50	40	CDGB	
COCCCNC(=O)/C(C#N)=C\c1cccc([N+](=O)[O-])c1	16790716	TWAWRMNVCIPEQQ-WQLSENKSSA-N	289.291	1.654	50	40	CDGB	
Cc1nn(C)c(F)c1/C=N/NC(=O)c1cc(C2CC2)[nH]n1	252478109	ADUSGJHXDBCGLN-GIDUJCDVSA-N	290.302	1.232	50	40	CDGB	
Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(N)=O	5234642	GMSCTXYGGRCNPH-OVCLIPMQSA-N	257.297	1.491	50	40	CDGB	
CC1=C(C#N)[C@H](c2ccccc2)C(C)=[N+]([O-])[C@@]1(C#N)C(N)=O	3058506	PWKQLBSTFHJHAA-GOEBONIOSA-N	294.314	1.343	50	40	CDGB	
O=C(O)[C@@H]1CCCC[C@H]1C(=O)OCCBr	3843330	FASMJWBFIFTBBL-HTQZYQBOSA-N	279.130	1.816	50	40	CDGB	
O=C(Cl)[C@@H]1CCCN1S(=O)(=O)c1cccs1	11895005	RXDAUMNIYBMILU-ZETCQYMHSA-N	279.770	1.667	50	40	CDGB	
CCCCC[C@H]1C[C@@H](/C(C)=N/NC(N)=O)OC1=O	4729089	RLTYDGPKBJKGAE-JMKGCKNKSA-N	255.318	1.543	50	40	CDGB	
CCOc1cc(/C=N/NC(C)=O)ccc1OCC#N	409010893	GDGFYZKTBAHRRF-OQLLNIDSSA-N	261.281	1.458	50	40	CDGB	
N#CC(C#N)=C(N)[C@]1(C#N)O[C@@H]1c1ccc(F)cc1	66088269	FBMSASBUAQECSA-OLZOCXBDSA-N	254.224	1.419	50	40	CDGB	
CCOC(=O)/C(=N\Nc1ccccc1)C(=O)CCl	100206523	XOVAVCRVUDBWFB-PTNGSMBKSA-N	268.700	1.826	50	40	CDGB	
C/C=N/NC(=O)CCNC(=O)c1ccccc1Cl	15922187	MVMGHBXKEDKNDU-RSSMCMFDSA-N	267.716	1.582	50	40	CDGB	
CCCNC(=O)C(=O)N/N=C/c1ccc(SC)cc1	6430317	ULGFMAAIPDHQTI-OQLLNIDSSA-N	279.365	1.385	50	40	CDGB	
N#C[C@@H](NNC(=O)c1ccccc1O)c1ccccc1O	6513936	YCJVKSXHYKQCFQ-GFCCVEGCSA-N	283.287	1.597	50	40	CDGB	
CC(=O)N[C@@](C#N)(C(Cl)Cl)[C@H]1CCCC1=O	101411790	KOCYJZVHEKDYNU-OIBJUYFYSA-N	263.124	1.558	50	40	CDGB	
CC(C)NC(=O)C(=O)N/N=C\c1c(F)cccc1Cl	13381938	HTLIRRIPBFWUQS-UUASQNMZSA-N	285.706	1.454	50	40	CDGB	
O=C(Cc1ccccc1)N/N=C/c1ccc([N+](=O)[O-])c(O)c1	39402893	YMDCOLJLZNCUFL-MHWRWJLKSA-N	299.286	1.993	50	40	CDGB	
N#CC1=C(NC(=O)c2ccn(C(F)F)n2)CCC1	6829968	LONGSUNNBMAMJE-UHFFFAOYSA-N	252.224	1.970	50	40	CDGB	
O=C(/C=C/c1cccc(F)c1)NNC(=O)c1ccncc1	12881820	ZCNHIHSCMVIZPF-SNAWJCMRSA-N	285.278	1.695	50	40	CDGB	
COc1ccc(/C=N/NC(=O)c2ccn(C)n2)cc1OC	6219436	OMZPFUDATQTHPE-OQLLNIDSSA-N	288.307	1.201	50	40	CDGB	
O=C1NCCC[C@@H]1C(=O)N/N=C/c1ccc(Cl)cc1	225490	ZTUVSMKXXNGKMH-AXLKIAQESA-N	279.727	1.316	50	40	CDGB	
CCCCC(=O)NNS(=O)(=O)c1ccc(C)cc1	1712086	NJWYKZLWOHXNNQ-UHFFFAOYSA-N	270.354	1.495	50	40	CDGB	
CCCCSCC(=O)NNC(=O)c1ccccn1	24480160	OGNYMVKQAASVKW-UHFFFAOYSA-N	267.354	1.376	50	40	CDGB	
C=CCNC(=S)NNC(=O)[C@H](CCCC)C[C@H](C)O	8686384	CGNTXKXNEKUBDE-WDEREUQCSA-N	287.429	1.245	50	40	CDGB	
CCCCCC[C@H]1C[C@H](/C(C)=N/NC(N)=O)OC1=O	13471619	BZWDETNHJPQLHP-ALNRQSLMSA-N	269.345	1.933	50	40	CDGB	
CCNC(=S)NNC(=O)[C@H](C)Oc1ccc(CC)cc1	6489937	OHEFFSXBKHLPBR-JTQLQIEISA-N	295.408	1.532	50	40	CDGB	
CC/C=N/NC(=O)COc1ccc([N+](=O)[O-])cc1	4543501	IZYKJNQTPOEHEP-KPKJPENVSA-N	251.242	1.486	50	40	CDGB	
CC(=O)N/N=C/c1cn(CC(=O)O)c2ccccc12	558934	MMXQXZJZXTTZFZ-MKMNVTDBSA-N	259.265	1.196	50	40	CDGB	
NS(=O)(=O)c1ccc(-c2nc(CCl)no2)cc1	20284837	YUJMIOGXGAYQRM-UHFFFAOYSA-N	273.701	1.123	50	40	CDGB	
C[C@H](NC(=O)C(=O)NN=C1CCCC1)c1ccccc1	4832402	OCCZUOUPGYZZST-NSHDSACASA-N	273.336	1.910	50	40	CDGB	
O=C(NC[C@@H]1CCCO1)C(=O)NN=C1CCCCCCC1	59434346	QSMQWPLGTIGZMC-ZDUSSCGKSA-N	295.383	1.498	50	40	CDGB	
CC1=C[C@@H]2[C@@H]3C(=O)OC(=O)[C@@H]3[C@@H]1[C@H](Cc1ccccc1)N2C	104107183	QHUXJEMUHSAQQB-OLMNGRFOSA-N	297.354	1.804	50	40	CDGB	
O=C(NNc1ncnc2ccccc12)c1ccncc1	1797207	ATXSMAAEXHEIOM-UHFFFAOYSA-N	265.276	1.782	50	40	CDGB	
CCOc1ccc(NC(=S)N/C=C(/C#N)C(N)=O)cc1	104302266	AFCWFGBQNJQBFE-HJWRWDBZSA-N	290.348	1.264	50	40	CDGB	
COc1ccc(C(=O)N/N=C/c2ccc[nH]2)c(OC)c1	110034560	BMILGDASDPOXTK-CXUHLZMHSA-N	273.292	1.796	50	40	CDGB	
Cc1c(Cl)cc(Cl)c(OCC(=O)NN)c1C	216907468	KRRAPWIHRMUVIF-UHFFFAOYSA-N	263.124	1.979	50	40	CDGB	
OB(O)c1cc(F)cc(Cl)c1OCc1ccccc1	675082206	WTEALDRQDQJQNS-UHFFFAOYSA-N	280.491	1.738	50	40	CDGB	
CO[C@@]1(C(C)(C)C)OC(N)=C(C#N)C1=C(C#N)C#N	100240596	WECNXXWPYZPNIY-CYBMUJFWSA-N	258.281	1.443	50	40	CDGB	
COc1ccccc1/C=N/NC(=O)c1ccn(C)n1	12428171	ULKWMCAAVYDBMB-NTEUORMPSA-N	258.281	1.193	50	40	CDGB	
CC(C)N1CCC2(CC1)C(C#N)=C(N)NC(S)=C2C#N	20458796	LOZJWTGJGPLZCJ-UHFFFAOYSA-N	289.408	1.439	50	40	CDGB	
CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N\NC(=O)CC#N	100193810	RICIXTONOCOOSF-DZZSIBQASA-N	283.291	1.041	50	40	CDGB	
Cc1ccc(O)c(/C=N/NC(=O)c2ccnn2C)c1	362316	JJRIMVDHCUOERN-RIYZIHGNSA-N	258.281	1.198	50	40	CDGB	
COc1cccc(C(=O)NNC(=O)c2ccncc2)c1	289990	HTEJOWPZJLZFEC-UHFFFAOYSA-N	271.276	1.165	50	40	CDGB	
COCCCNC(=O)/C(C#N)=C/c1cc(C#N)n(C)c1C	2632713	URMJXRYDUQLRIJ-NTUHNPAUSA-N	286.335	1.265	50	40	CDGB	
CCOc1cccc(C(=O)NNC(=O)CCCC(=O)O)c1	2789144	IXDFXFHQRQMHKW-UHFFFAOYSA-N	294.307	1.101	50	40	CDGB	
O=[N+]([O-])c1ccc([P@](=O)(O)c2ccccc2)cc1	1583646	CNYJITNRCDYLCI-UHFFFAOYSA-N	263.189	1.816	50	40	CDGB	
O=P(CCl)(N1CCOCC1)N1CCOCC1	1661244	SKOVLLXQJRHNPI-UHFFFAOYSA-N	268.681	1.040	50	40	CDGB	
Cc1ccc(C(O)(C(=O)NN)c2ccc(C)cc2)cc1	509409	CNBPXMYTRDVLPQ-UHFFFAOYSA-N	270.332	1.529	50	40	CDGB	
C/C(=N\NC(=O)c1ccc(O)cc1O)c1ccco1	12362507	QSPDOBDTCRIYSQ-RIYZIHGNSA-N	260.249	1.845	50	40	CDGB	
Cc1nc2sccn2c1C(=O)N/N=C/c1ccccn1	59435493	IXTGMVJYPMVYFL-OVCLIPMQSA-N	285.332	1.863	50	40	CDGB	
O=C(Cn1ccc2ccccc21)NNC(=O)c1cccnc1	4676062	CACZPBOGCFRZCU-UHFFFAOYSA-N	294.314	1.498	50	40	CDGB	
N#Cc1ccccc1-c1ccc(/C=N\NC(N)=O)o1	409006926	LJOYGZQUPBVZRQ-PXNMLYILSA-N	254.249	1.820	50	40	CDGB	
NNC(=O)c1ccc2[nH]c(-c3ccccc3)nc2c1	40166117	XEEIQNAEBJOCFB-UHFFFAOYSA-N	252.277	1.833	50	40	CDGB	
CS(=O)(=O)c1c(F)cccc1C(=O)CBr	169807137	LBIKXJCHXCZXPP-UHFFFAOYSA-N	295.129	1.807	50	40	CDGB	
NC(=O)N/N=C/c1coc2ccc3ccccc3c2c1=O	523448	LVNIDNVYIDXALI-REZTVBANSA-N	281.271	1.948	50	40	CDGB	
Cc1ccccc1OCC(=O)NNC(=O)c1cccnc1	13002136	PRQWHXAABOZJBA-UHFFFAOYSA-N	285.303	1.230	50	40	CDGB	
C/C(=N\NC(N)=O)[C@]1(C)CC[C@H](C(=O)O)C1(C)C	13404704	ZZTACNZCEKYVJI-ZSGCUCRKSA-N	255.318	1.558	50	40	CDGB	
O=C(CCl)Nc1nc(=O)c2ccccc2s1	17015080	ZIWFIWVISNDNCE-UHFFFAOYSA-N	254.698	1.834	50	40	CDGB	
CN(C)c1cccc(C(=O)NNC(=O)c2cccs2)c1	6911040	JLTUJPNOQOCALM-UHFFFAOYSA-N	289.360	1.889	50	40	CDGB	
CSC(=N)NNC(=O)CCC(=O)Nc1ccccc1C	8655348	XKUZEZNXEQTIQU-UHFFFAOYSA-N	294.380	1.632	50	40	CDGB	
C[C@@H](NC(=O)NC(=O)CCl)[C@H]1C[C@@H]2CC[C@@H]1C2	100094044	RCZROZMKWIYPLP-ZYUZMQFOSA-N	258.749	1.876	50	40	CDGB	
O=C(NCCc1ccccc1)NNC(=O)c1ccccc1	12981377	NRSSJAYRKFWFRT-UHFFFAOYSA-N	283.331	1.873	50	40	CDGB	
CCNC(=S)NNC(=O)c1ccc(N(CC)CC)cc1	5947803	QGNRGRVGSXTUMI-UHFFFAOYSA-N	294.424	1.662	50	40	CDGB	
C/C(=N\NC(=O)Cc1ccc(O)cc1)c1cccnc1	15934372	IFKDMVSKPZBAQX-GZTJUZNOSA-N	269.304	1.870	50	40	CDGB	
CC[C@H](Br)C(=O)NC[C@H]1CCCO1	61487373	UMQRPDKJZPACFQ-SFYZADRCSA-N	250.136	1.455	50	40	CDGB	
O=C(N/N=C/c1ccc[nH]1)[C@@H]1COc2ccccc2O1	522849	BWZGDORJNPTUDJ-MJOIQJIUSA-N	271.276	1.305	50	40	CDGB	
C=COCCNC(=O)/C(C#N)=C\c1ccc(OC)cc1	15637094	ZTTBSAUMUTXZNK-RAXLEYEMSA-N	272.304	1.878	50	40	CDGB	
N#C/C(=C\c1cccnc1)C(=O)NC[C@H]1CCCO1	6209728	FJBHOUHIKKEPDZ-BWODNOAJSA-N	257.293	1.284	50	40	CDGB	
COc1cc(/C=N/NC(N)=O)ccc1OC(F)F	5512732	FFKPAWCTIJGNKP-LHHJGKSTSA-N	259.212	1.299	50	40	CDGB	
COc1cc(CNC(=O)CCl)ccc1NC(C)=O	104766330	HQRNKFCOOKREFW-UHFFFAOYSA-N	270.716	1.509	50	40	CDGB	
NC(=O)N/N=C1\[C@@H]2[C@H]3[C@H]4[C@@H](Br)[C@@H]5[C@@H]3C[C@@H]2[C@@H]5[C@H]14	104202623	WLDWXNQDVDIUJY-ZMZSFTEOSA-N	296.168	1.162	50	40	CDGB	
CCOC(=O)[C@@H]1CCc2sc(NC(=O)CCl)nc21	43830413	VHAPLFSVLUTQQL-ZCFIWIBFSA-N	288.756	1.913	50	40	CDGB	
CCNC(=O)N/N=c1/c(=O)c2cccc3cccc1c32	64920107	SAMHYQZAOHASTD-GHRIWEEISA-N	267.288	1.364	50	40	CDGB	
CC1=NN=C(O)[C@@H]1CC(=O)N/N=C/c1ccc(F)cc1	9331126	NITRLYQJVCJNDO-LBMJDHPKSA-N	276.271	1.628	50	40	CDGB	
C=CCNC(=O)/C(C#N)=C\c1ccc(N(C)C)cc1	16790838	ZKTXCEFQAHILFI-RAXLEYEMSA-N	255.321	1.962	50	40	CDGB	
N#C/C(=C\c1cccc(O)c1)C(=O)N1CCOCC1	408754086	PIABRRIZWCAOAO-XYOKQWHBSA-N	258.277	1.158	50	40	CDGB	
CC[C@@H](C)NC(=O)C(=O)N/N=C/c1cc(Cl)ccc1O	409259739	DPQVCAMYYPOENI-BQNBSLLUSA-N	297.742	1.410	50	40	CDGB	
C[C@@H](NC(=O)CI)C1CC1	96528401	XBIBYJHJCVSYBK-RXMQYKEDSA-N	253.083	1.336	50	40	CDGB	
CC(C)(C)OC(=O)N1C[C@@H](Br)C[C@H]1C(=O)O	101970598	UWHRDAQIOFPRMI-BQBZGAKWSA-N	294.145	1.844	50	40	CDGB	in-vitro
NC(=O)N/N=C/c1ccccc1OCCBr	6222241	NXQHLYAOGBKYBQ-NTUHNPAUSA-N	286.129	1.463	50	40	CDGB	
O=C(N/N=C/[C@@H]1C(=O)Nc2ccccc21)c1ccccc1O	102133111	FTGLPUQFYIPGIV-UWONZBIMSA-N	295.298	1.844	50	40	CDGB	
C/C(N)=C(\C#N)C(=O)COC(=O)[C@]1(C)CC1(Cl)Cl	104726785	JJBWSJUDLCFAQK-GFVADAIESA-N	291.134	1.439	50	40	CDGB	
COc1cc(C#N)ccc1OCC(=O)/C(C#N)=C(/C)N	105836252	LTDRDFJMUDIRJH-LUAWRHEFSA-N	271.276	1.271	50	40	CDGB	
N#CC(C#N)=C(C#N)c1cnc(N2CCOCC2)s1	59155106	VQYVUKYQKWETCL-UHFFFAOYSA-N	271.305	1.304	50	40	CDGB	
CC(=O)N(C(C)=O)C1=NC2(CCCCC2)NC1=C(C#N)C#N	108245405	SRINYNQASYQQDL-UHFFFAOYSA-N	299.334	1.345	50	40	CDGB	
Cn1ncc2c(NNC(=O)c3cccs3)ncnc21	20714994	KZCAEBVVRJKRKP-UHFFFAOYSA-N	274.309	1.182	50	40	CDGB	
NNC(=O)c1cc(N2CCCCC2)ccc1[N+](=O)[O-]	32911386	YPXWAFUPOBRYSQ-UHFFFAOYSA-N	264.285	1.189	50	40	CDGB	
COc1cccc(C(=O)N/N=C\c2ccc([N+](=O)[O-])o2)c1	33740956	LBJGIKQSUKVSMS-ZSOIEALJSA-N	289.247	1.960	50	40	CDGB	
NNC(=O)Cc1ccc(NC(=O)c2ccccc2F)cc1	225315346	DYXGSWODTMJITE-UHFFFAOYSA-N	287.294	1.610	50	40	CDGB	
CS(=O)(=O)[C@@H](Br)[C@H](O)c1ccc(F)cc1	96519029	QGRAWHFJIKRNIZ-RKDXNWHRSA-N	297.145	1.625	50	40	CDGB	
O=C(CCCl)N(c1ccccc1)[C@H]1C=CS(=O)(=O)C1	7952298	PKAXNCLSPDKJOE-LBPRGKRZSA-N	299.779	1.959	50	40	CDGB	
O=C(NNc1cnccn1)Nc1ccc([N+](=O)[O-])cc1	12953997	QOKKSOHLOKPLFD-UHFFFAOYSA-N	274.240	1.533	50	40	CDGB	
C=CCc1cccc(/C=N/NC(=O)c2ccnn2C)c1O	5424331	CKEGVMPLPXUCRQ-MHWRWJLKSA-N	284.319	1.618	50	40	CDGB	
Cc1cccc(C(=O)NNC(=O)c2ccccn2)c1C	9376510	ZDXKJZDVWMRHMO-UHFFFAOYSA-N	269.304	1.773	50	40	CDGB	
NC(=S)NNC(=O)/C=C/c1ccc(Cl)c(Cl)c1	62715025	GNYMSYHVNXVIKS-DUXPYHPUSA-N	290.175	1.871	50	40	CDGB	
CCc1ccc(/C=N\NC(=O)c2ccn(C)n2)cc1	32573534	HFCHGJGQPQROCT-GDNBJRDFSA-N	256.309	1.746	50	40	CDGB	
O=C(NCCCl)c1nc(O)c2ccccc2n1	255189851	SOQLVUQDKYQYMB-UHFFFAOYSA-N	251.673	1.304	50	40	CDGB	
CC(=O)Nc1cccc(C(=O)NNC(=O)c2ccco2)c1	15904492	CMLIJXPHKRHEBE-UHFFFAOYSA-N	287.275	1.313	50	40	CDGB	
COC1(C(=O)OC[C@@H](O)CCl)CCCCC1	6228938	DPVDPCGHLSUPQN-VIFPVBQESA-N	250.722	1.479	50	40	CDGB	
C[C@H](O)CC(=O)N/N=C/c1c(F)c(F)c(F)c(F)c1F	32578440	GFRZUBRYUQHDQR-WHDTZURTSA-N	296.195	1.603	50	40	CDGB	
COc1ccc(/C=C(\C#N)C(=O)O[C@@H]2CCOC2=O)cc1	3291904	BEFGYGOCZDNARV-RUNBWSAHSA-N	287.271	1.461	50	40	CDGB	
O=C(N/N=C/c1cccnc1)c1n[nH]c2c1CCCC2	18148632	LTGOZTIYPADWPG-CXUHLZMHSA-N	269.308	1.447	50	40	CDGB	
NNC(=O)c1cccnc1-c1nc2ccccc2s1	4228188	CHLSZUOGRQVANJ-UHFFFAOYSA-N	270.317	1.962	50	40	CDGB	
CC(C)=C[C@H]1[C@H](C(=O)NNC(=O)C2CC2)C1(C)C	57160075	CCVRDKCBOIDBML-WDEREUQCSA-N	250.342	1.782	50	40	CDGB	
CC(C)(C)OC(=O)N1CCC[C@@H]1c1ccc(B(O)O)cc1	170030160	YYBYFRAZYQMGTM-CYBMUJFWSA-N	291.156	1.438	50	40	CDGB	in-vitro
O=NN(C(=O)NC1CCC(O)CC1)C1CCC(O)CC1	5133451	SWKQVWNDLMALCD-UHFFFAOYSA-N	285.344	1.286	50	40	CDGB	
CCOC(=O)/C(C)=N/NC(=O)c1ccc2c(c1)OCO2	13757237	FIZDLXKDGHZESP-RIYZIHGNSA-N	278.264	1.084	50	40	CDGB	
CCOC(=O)/C(=N/Nc1ccccc1)C(=O)CCl	4692582	XOVAVCRVUDBWFB-RVDMUPIBSA-N	268.700	1.826	50	40	CDGB	
Cc1ccc(S(=O)(=O)NNC(=O)C(C)C)cc1C	10215399	MCGLLLAALPZEQE-UHFFFAOYSA-N	270.354	1.269	50	40	CDGB	
NNC(=O)c1cccn1-c1ccc(Br)cc1F	223732741	OLAPFYNQVBXYRJ-UHFFFAOYSA-N	298.115	1.982	50	40	CDGB	
N#C/C(C(=O)N1CCCCC1)=C1/N=C(N)c2ccccc21	100425248	AUNAKSYUWPTWJD-YPKPFQOOSA-N	280.331	1.653	50	40	CDGB	
COc1ccc(C(=O)N/N=C/c2ccc(O)cc2O)cc1	246972	LQWNIBQWZAKSHT-CXUHLZMHSA-N	286.287	1.870	50	40	CDGB	biogenic
CCc1ccccc1NC(=O)CN(C)C(=O)CCl	2647729	IJSPOXPOJXUETA-UHFFFAOYSA-N	268.744	1.885	50	40	CDGB	
C/C(CCc1cccc([N+](=O)[O-])c1)=N/NC(N)=O	4919188	DTOLOOUDBQGIFM-JYRVWZFOSA-N	250.258	1.572	50	40	CDGB	
COc1ccc(NC(=O)NNC(=O)c2ccncc2)cc1	1668577	LMSBBYBIDRBIHO-UHFFFAOYSA-N	286.291	1.557	50	40	CDGB	
O=C1O[C@@H]2C[C@@H]3C[C@@H]2[C@H]1[C@@H]3C(=O)NNc1ccccc1	104184142	XJTFBOMJRVBXHR-FXAPSIEYSA-N	272.304	1.327	50	40	CDGB	
COc1cc2c(=O)ccn(CCC(=O)NN)c2cc1Cl	64874633	ALGWIMUOHTXUFE-UHFFFAOYSA-N	295.726	1.044	50	40	CDGB	
COc1ccc(/C=N/[C@@H]2CS(=O)(=O)C[C@H]2Cl)cc1	5675697	ISHYQPRVBKQULV-KAQRLAKHSA-N	287.768	1.519	50	40	CDGB	
O=C(Nc1ccccc1)O[C@H]1CS(=O)(=O)C[C@H]1Cl	5519989	HWLMUWUKTBUDGB-ZJUUUORDSA-N	289.740	1.640	50	40	CDGB	
CCCCOCCOCCOC[C@@H](O)CCl	5420312	JWSXSYNEHKFBBT-NSHDSACASA-N	254.754	1.436	50	40	CDGB	
CC(=O)Nc1ccc(/C=N/NC(=O)c2ccc(N)cc2)cc1	3574187	BMYBLQJGRMZVQZ-VCHYOVAHSA-N	296.330	1.991	50	40	CDGB	
Cc1cc(C)nc(NNC(=O)c2ccc(N(C)C)cc2)n1	14512006	SVYJENWISYLUOH-UHFFFAOYSA-N	285.351	1.916	50	40	CDGB	
CN(C)c1ccc(N/C=C(/C#N)c2nnn[nH]2)cc1	20445905	MXMPTJXXGXPLOD-HJWRWDBZSA-N	255.285	1.242	50	40	CDGB	
[C-]#[N+][C@H](C(=O)OCC)S(=O)(=O)c1ccc(C)cc1	101265987	PODKTWHPEJPYLH-NSHDSACASA-N	267.306	1.577	50	40	CDGB	
C/C(N)=C(\C#N)C(=O)COC(=O)Cc1ccccc1F	103105402	BCZXLUBENNKIJU-LUAWRHEFSA-N	276.267	1.237	50	40	CDGB	
CN(C)C(=O)/C(C#N)=C\c1cn(CC(=O)O)c2ccccc12	59334605	CRGNNMATTHYYOI-XFFZJAGNSA-N	297.314	1.721	50	40	CDGB	
CCCCNC(=O)OC#CCI	26851242	DNKGZSOYWMQDTK-UHFFFAOYSA-N	281.093	1.909	50	40	CDGB	
Cc1ccc(OCC(=O)NNC2=CC(=O)CCC2)cc1C	408947192	ARZYKYMJTOPHLG-UHFFFAOYSA-N	288.347	1.940	50	40	CDGB	
COc1ccc(Cn2c(C)cc(C(=O)NN)c2C)cc1	223700471	GDHYZRKXQWXULZ-UHFFFAOYSA-N	273.336	1.765	50	40	CDGB	
NNC(=O)Cn1ccc(-c2ccc(Cl)cc2)n1	223464311	BQZPLKYYGJTGLD-UHFFFAOYSA-N	250.689	1.193	50	40	CDGB	
COCCCNC(=O)/C(C#N)=C/c1ccc(O)c(OC)c1	5070148	JWHWJFQXCOGFLA-XYOKQWHBSA-N	290.319	1.460	50	40	CDGB	
CC[C@@H](/C=N\NC(N)=O)c1cccc(OC)c1OC	17163444	YAORUCCSJYYVPN-AVPSXBMNSA-N	265.313	1.852	50	40	CDGB	
O=C(O)CC1(CC(=O)NNC(=O)C2CC2)CCCCC1	32496961	LTOBZNMNPYIESI-UHFFFAOYSA-N	282.340	1.359	50	40	CDGB	
Cc1ccc2c(c1)c(=O)n(C)c1nnc(CCl)n21	32627997	UNYWTFLMCPXNEI-UHFFFAOYSA-N	262.700	1.628	50	40	CDGB	in-vitro
CCC(=O)NNC(=O)COc1ccc(C(C)(C)C)cc1	1891567	DMPURAYSUMCBLO-UHFFFAOYSA-N	278.352	1.920	50	40	CDGB	
C[C@H](Cl)C(=O)NC[C@@H]1CCN(CC(F)(F)F)C1	37648581	VYUZQWVKFHJTGT-YUMQZZPRSA-N	272.698	1.614	50	40	CDGB	
O=C1O[C@@H]2[C@@H](I)[C@H]3C[C@H]2[C@@]1(Cl)C3	103120422	DBMISACUZNCQEU-DSONUZEHSA-N	298.507	1.733	50	40	CDGB	
O=C(N/N=C/c1cccc([N+](=O)[O-])c1O)c1ccncc1	2276532	UHZWNNSNEZEHAW-OVCLIPMQSA-N	286.247	1.459	50	40	CDGB	
C[C@H]1C=CCC(C)(C)[C@@H]1C(=O)C[C@@H](C)NNC(N)=O	4672349	NVVMHSHMFCZKID-UMNHJUIQSA-N	267.373	1.745	50	40	CDGB	
O=C(Cc1ccccc1)N/N=C/c1ccc(O)c([N+](=O)[O-])c1	36168932	AGULFWJFBDAOAG-MHWRWJLKSA-N	299.286	1.993	50	40	CDGB	
Cn1cccc1/C=N\NC(=O)[C@@H]1COc2ccccc2O1	31870517	PGSZLISEIIHPME-CIKBWMHTSA-N	285.303	1.315	50	40	CDGB	
CCOC(=O)/C(C#N)=C/C1=C(N)CC(C)(C)CO1	39321619	MMSCPIULCSIPBX-WEVVVXLNSA-N	250.298	1.616	50	40	CDGB	
CNc1nc(NNC(=O)c2ccccc2)ncc1F	98086276	QMKGVXDINPHAMI-UHFFFAOYSA-N	261.260	1.414	50	40	CDGB	
O=C(OC(=O)[C@H](F)Br)[C@@H](F)Br	885164185	MRLXPBBYDJCODG-XIXRPRMCSA-N	295.861	1.437	50	40	CDGB	
CNc1ccc(/C=N/NC(=O)c2cccnc2)cc1[N+](=O)[O-]	5930858	ZGNIWVBATRZAPP-CAOOACKPSA-N	299.290	1.795	50	40	CDGB	
Cc1occc1C(=O)NNS(=O)(=O)c1ccccc1	318890	AASYKSPWSSXNAX-UHFFFAOYSA-N	280.305	1.211	50	40	CDGB	
CC(C)CNC(=O)C(=O)N/N=C/c1cccc(Cl)c1	59515979	AAELZVNAWPOTLL-LZYBPNLTSA-N	281.743	1.562	50	40	CDGB	
Cc1nnnn1-c1ccc(F)c(NC(=O)CCl)c1	75772075	JNLUULJUJJPCCY-UHFFFAOYSA-N	269.667	1.287	50	40	CDGB	in-vitro
COc1cccc(/C=N\NC(=O)C(C)C)c1OC	36074652	KQQODMCJDQVMDA-ZSOIEALJSA-N	250.298	1.810	50	40	CDGB	
CC(=O)Nc1cccc(C(=O)N/N=C/c2ccncc2)c1	262951	QCZJQXBWNPSBAD-LICLKQGHSA-N	282.303	1.804	50	40	CDGB	
CCOC(=O)NNS(=O)(=O)c1ccc(F)c(Cl)c1	14183138	VSWLVEUOLOJKAH-UHFFFAOYSA-N	296.707	1.419	50	40	CDGB	
O=C(NNS(=O)(=O)c1ccccc1)c1ccccc1O	226742	MLWCOHKLRQXUIW-UHFFFAOYSA-N	292.316	1.016	50	40	CDGB	
CCN(CC)c1ccc(/C=N/NC(=O)OC)c(O)c1	182638	GMXXAMMBJIKULY-NTEUORMPSA-N	265.313	1.928	50	40	CDGB	
O=C(NCc1ccco1)C(=O)N/N=C/c1ccccc1	7782043	XCMVZEAEPFTIOJ-CXUHLZMHSA-N	271.276	1.046	50	40	CDGB	
O=C(N/N=C\c1ccoc1)N/N=C\c1coc([N+](=O)[O-])c1	104119392	OGRLQDJIGYQYLU-FQCPIAEUSA-N	291.223	1.448	50	40	CDGB	
CC(C)(C)C(=O)NNC(=O)[C@H]1COc2ccccc2O1	27601489	ASOZJAZETCUTLB-LLVKDONJSA-N	278.308	1.020	50	40	CDGB	
CCN(CC)c1ccc(C(=O)NNC(=O)C2CC2)cn1	65529937	JZYDJICHAVEJSV-UHFFFAOYSA-N	276.340	1.099	50	40	CDGB	
CNC(=O)/C(C#N)=C/c1cccc(O[C@H](C)C(=O)O)c1	96298145	IBPNFGVLNKLIPF-VKRGWIQLSA-N	274.276	1.191	50	40	CDGB	
CCC/C(=N\NC(=O)C(=O)OCC)c1ccccc1	4859766	LVYMOEQWTRLFKA-NTCAYCPXSA-N	262.309	1.870	50	40	CDGB	
COc1ccc([C@@H]2Nc3ncnn3C(N)=C2C#N)c(OC)c1	18199234	PIPNRBRNLIAADB-LBPRGKRZSA-N	298.306	1.113	50	40	CDGB	
CC(C)CN1C[C@@H](c2cc(=O)[nH]c(CCl)n2)CC1=O	96529009	JOVHZLIBCHXGHT-VIFPVBQESA-N	283.759	1.481	50	40	CDGB	
CN(C)/C=C(\C(=O)CCl)c1nnnn1-c1ccccc1	33376674	URFNLKBOOGRJAN-PKNBQFBNSA-N	291.742	1.373	50	40	CDGB	
COC(=O)N/N=C1/C(=O)Nc2ccc(Br)cc21	100092804	QYGGDDUNFINHKD-UHFFFAOYSA-N	298.096	1.461	50	40	CDGB	
O=C(NNC(=O)c1cccc(F)c1)c1ccncc1	141944	ZBZNZKVTOYDFRX-UHFFFAOYSA-N	259.240	1.296	50	40	CDGB	
O=C(NNC(=O)c1ccc(O)cc1)Nc1ccccc1	3192037	OBAKIKVWYIYNTF-UHFFFAOYSA-N	271.276	1.859	50	40	CDGB	
C[C@H](O)C(=O)N/N=C/c1ccc(Cl)cc1Cl	59515349	DLBHDNIHABUMIQ-ZPORPUSKSA-N	261.108	1.824	50	40	CDGB	
COC(=O)/C=C1\SC(N2CCCCCC2)=C(C#N)C1=O	1413140	OZRQKGOUPSLZTM-FLIBITNWSA-N	292.360	1.970	50	40	CDGB	
Cn1nnnc1[C@H](Br)CBr	100950516	UONLLXXHONPNFV-GSVOUGTGSA-N	269.928	1.041	50	40	CDGB	
C[C@@H](O)C(=O)N/N=C/c1c(O)ccc2ccccc12	59444533	LVFUQURNXHZFJA-KOLYXTFFSA-N	258.277	1.376	50	40	CDGB	
O=C(NNC(=O)c1cc2ccccc2[nH]1)c1ccccn1	4549575	TXBBOGCQURWSAJ-UHFFFAOYSA-N	280.287	1.638	50	40	CDGB	
NC(=O)N/N=C\c1ccc(OC(=O)c2ccccc2)cc1	33713417	ILESYWOOTMMWEU-YVLHZVERSA-N	283.287	1.908	50	40	CDGB	
O=C1C=CC(=O)[C@H](Br)[C@H]1Br	100180957	YVPSGOKCNLXUJP-WDSKDSINSA-N	267.904	1.221	50	40	CDGB	
CC(C)NC(=O)/C(C#N)=C\c1ccc(N2CCOCC2)o1	4973960	DAGDAASQCHYNAV-XFXZXTDPSA-N	289.335	1.548	50	40	CDGB	
Cc1ccc(C(=O)NNC(=O)c2ccccc2O)cc1	3155806	WZHPHRMBYFRXHO-UHFFFAOYSA-N	270.288	1.775	50	40	CDGB	
CCCCNC(=O)NNC(=O)COc1cccc(C)c1C	2101600	XDRNFRAPTQWQJY-UHFFFAOYSA-N	293.367	1.813	50	40	CDGB	
O=C(CCl)NNC(=O)c1cc2c(s1)CCCC2	4204724	XZURWSYIMFOIRG-UHFFFAOYSA-N	272.757	1.627	50	40	CDGB	
CNC(=O)NNC(=O)c1cc(SC)ccc1C	65885678	RZUCNXKKXGTSDX-UHFFFAOYSA-N	253.327	1.291	50	40	CDGB	
COCCN(C)NC(=O)Nc1c(C)cccc1C	585141742	XLGMHAVJFGTWHD-UHFFFAOYSA-N	251.330	1.918	50	40	CDGB	
CN(C(=O)CCCCCl)[C@H]1CC[S@@](=N)(=O)C1	725351183	JCPDVPCJGUFMIS-XXFAHNHDSA-N	266.794	1.673	50	40	CDGB	
C/C(=N\NC(=O)[C@H](O)c1ccccc1)c1ccncc1	5892709	SWDLFJJOMJYITO-SWEABUAFSA-N	269.304	1.655	50	40	CDGB	
C/C(=N\NC(=O)c1ccc(O)cc1)c1cccnc1	5163654	PZNOYZUHPVYQOG-MHWRWJLKSA-N	255.277	1.941	50	40	CDGB	
CCCCNC(=O)C(=O)N/N=C/c1ccc(C)cc1	3009151	OHKSESGOMAHPAT-MHWRWJLKSA-N	261.325	1.361	50	40	CDGB	
COC(=O)C[C@@H](NC(=O)CCl)c1cccs1	37008313	XFMVVOSWKDAEAE-SSDOTTSWSA-N	261.730	1.707	50	40	CDGB	
CC[C@H](C)[C@@H](N)C(=O)N/N=C/C1=Cc2ccccc2OC1	13751614	ZWNPKLXHBDNOKB-ZTDCNHLUSA-N	287.363	1.938	50	40	CDGB	
C/C(=N\NC(=O)c1cc(C)[nH]n1)c1nn(C)cc1Cl	6413389	CPCZDIORQIRIGM-VGOFMYFVSA-N	280.719	1.259	50	40	CDGB	
CCCCc1[nH]nc2c1[C@]1(CCO[C@@H]1C)C(C#N)=C(N)O2	5870104	URPIVDYVDCLRAL-PSLIRLAXSA-N	288.351	1.885	50	40	CDGB	
CC(C)CCC(=O)NNC(=O)c1ccc2c(c1)OCO2	12742269	BYVKRNOBEBPMJS-UHFFFAOYSA-N	278.308	1.613	50	40	CDGB	
C/C(CCc1cccc([N+](=O)[O-])c1)=N\NC(N)=O	17013632	DTOLOOUDBQGIFM-MDWZMJQESA-N	250.258	1.572	50	40	CDGB	
CC(=O)C1=C(N)OC(C)=C(C#N)[C@@H]1c1ccc[n+](C)c1	2765416	LTTUWHWGLKDZSQ-AWEZNQCLSA-O	270.312	1.182	50	40	CDGB	
NC(=O)NNC(=O)NCC12CC3CC(CC(C3)C1)C2	43071114	ACAMOXCZQGYRLE-UHFFFAOYSA-N	266.345	1.085	50	40	CDGB	
CN1C(=O)/C(=N\NC(=O)c2ccccc2F)c2ccccc21	102979308	AKOUXYXLRTUPAU-JXAWBTAJSA-N	297.289	1.936	50	40	CDGB	
C/C=N/O[C@@]1(C(C)(C)C)OC(N)=C(C#N)C1=C(C#N)C#N	100240609	GZZIJFMWILQDPY-IONNILDNSA-N	285.307	1.819	50	40	CDGB	
COC(=O)/C(C#N)=C/c1cccc(/C=C(\C#N)C(=O)OC)c1	3299709	LWBFONHVMHPLQG-FNCQTZNRSA-N	296.282	1.847	50	40	CDGB	
CC(=O)NC1=NN(c2ccccc2)C(=O)[C@H]1SC#N	100998451	QBGWQFOZRRKVES-JTQLQIEISA-N	274.305	1.066	50	40	CDGB	
Cc1ccc(C(=O)NNC(=O)c2ccc(C)n2C)cc1	9836391	ZYFKTWQEMYQNRJ-UHFFFAOYSA-N	271.320	1.717	50	40	CDGB	
Cc1ccc(C(=O)NNC(=O)N2CCO[C@H](C)C2)s1	49340127	XWZSYKSAUWPNEK-MRVPVSSYSA-N	283.353	1.132	50	40	CDGB	
CNC(=S)NNC(=O)COc1cc(C)cc(C)c1C	6825455	COCGLUVQDCXNLV-UHFFFAOYSA-N	281.381	1.116	50	40	CDGB	
CCO[Si](CCOC(C)=O)(OCC)OCC	196566285	WBWAUFJXONIXBV-UHFFFAOYSA-N	250.367	1.598	50	40	CDGB	
CC(=NNC(=O)COc1ccc(C(C)C)cc1)C(=O)O	253618512	PXZOSIGIXDGHJK-UHFFFAOYSA-N	278.308	1.766	50	40	CDGB	
O=CC1=C(SCC(=O)O)c2ccccc2OC1	725328088	WSMXEWSPFUGYGW-UHFFFAOYSA-N	250.275	1.807	50	40	CDGB	
COc1ccc(-c2nc(C(=O)NNC(C)=O)cs2)cc1	32747468	ZJCURYSMIQUBRM-UHFFFAOYSA-N	291.332	1.600	50	40	CDGB	
O=C(Cc1ccccc1Cl)NNC(=O)c1ccccn1	8198299	JJVHWXIAFWEPKD-UHFFFAOYSA-N	289.722	1.739	50	40	CDGB	
O=C(Cl)CN1C(=O)COc2ccc(Cl)cc21	4942724	WBJWATHENOURRB-UHFFFAOYSA-N	260.076	1.831	50	40	CDGB	
N#CC1=C(N)n2ncnc2N[C@@H]1c1ccc([N+](=O)[O-])cc1	18199599	SVUNUUMVEOBHES-SNVBAGLBSA-N	283.251	1.004	50	40	CDGB	
C[C@H]1CCCC[C@@H]1n1c(N)c(C(=O)CCl)c(=O)[nH]c1=O	72415066	CXROSKHIPWMNDS-YUMQZZPRSA-N	299.758	1.292	50	40	CDGB	
BrCN1CCN(CBr)CC1	228937972	LLAMLNUJMVELBU-UHFFFAOYSA-N	271.984	1.309	50	40	CDGB	
CNC(=O)C[C@@H](CC(=O)O)O[Si](C)(C)C(C)(C)C	198122466	PIWZJBMLFTWCNM-VIFPVBQESA-N	275.421	1.988	50	40	CDGB	in-vitro
N#C/C(=C\c1ccc(O)cc1O)C(=O)NCc1ccco1	97220	PZYDAPAYOAESQP-IZZDOVSWSA-N	284.271	1.914	50	40	CDGB	
O=C(O)[C@H]1CCCC[C@@H]1C(=O)NNCc1ccccc1	5900396	NERRKLCSXCFPMN-STQMWFEESA-N	276.336	1.698	50	40	CDGB	
CCOC(=O)NNC(=O)COc1ccc2ccccc2c1	15590655	REWJPOYTZXBSSJ-UHFFFAOYSA-N	288.303	1.996	50	40	CDGB	
CC1=C(C#N)C(=O)[C@@](Nc2cc(C)on2)(C(F)(F)F)N1	100152500	MWQBHMSMIKGTCP-SNVBAGLBSA-N	286.213	1.623	50	40	CDGB	
CC(=O)NNC(=O)COc1cc(C)c(Cl)c(C)c1	146583	LCPYACXDTQXKJY-UHFFFAOYSA-N	270.716	1.503	50	40	CDGB	
Nc1ccc(S(=O)(=O)CI)cc1	1703868	RFWMOBHTNFVEJS-UHFFFAOYSA-N	297.117	1.435	50	40	CDGB	
CNC(=O)CCC(=O)C(C#N)=C1N(C)c2ccccc2N1C	53347294	BDAUTPOYRARKFJ-UHFFFAOYSA-N	298.346	1.403	50	40	CDGB	
Cc1c(C(=O)N/N=C2/CCCC(=O)C2)nc2ccccn12	103458042	GQSNTBABKYJLQE-BOPFTXTBSA-N	284.319	1.872	50	40	CDGB	
O=C(NCc1ccco1)C(=O)N/N=C/c1ccc(F)cc1	6997116	CIUAEMAYJMMCMB-CAOOACKPSA-N	289.266	1.185	50	40	CDGB	
CCC(CC)=NNC(=O)C(=O)NCc1ccco1	8219917	VXEFPAAXUQCMOS-UHFFFAOYSA-N	251.286	1.188	50	40	CDGB	
CN1C[C@H](CO)O/C1=C(C#N)/C=C1/Nc2ccccc2C1=O	106277788	MIHHJPNELHZNIQ-LSLGYTSNSA-N	297.314	1.237	50	40	CDGB	
COc1ccc(/C=C(\C#N)c2nc(N)nc(N(C)C)n2)cc1	9478485	JHADYNFJIJUBLF-DHZHZOJOSA-N	296.334	1.593	50	40	CDGB	
O=C(CCl)CCN1C(=O)c2ccccc2C1=O	40227617	QVJDIXRLHFMBFH-UHFFFAOYSA-N	251.669	1.481	50	40	CDGB	
COC(=O)NNC(=S)c1nc2ccccc2nc1C	16265131	MBELFBQUMMSMCL-UHFFFAOYSA-N	276.321	1.474	50	40	CDGB	
O=C(Cc1ccc(-n2cccc2)cc1)NNC(=O)C1CC1	40086510	CSVBJGOIYKFMTR-UHFFFAOYSA-N	283.331	1.577	50	40	CDGB	
COc1ccccc1C(=O)NNC(=O)c1ccco1	290027	OSZIPJJVBQBRTF-UHFFFAOYSA-N	260.249	1.363	50	40	CDGB	
COc1ccccc1C(=O)NNC(=O)Cc1ccccc1	290004	GOKWPYBHWWQMIU-UHFFFAOYSA-N	284.315	1.699	50	40	CDGB	
CN1C(=O)c2ccc(NC(=O)CCl)cc2C1=O	2799156	NKDMKULFMVHJPU-UHFFFAOYSA-N	252.657	1.090	50	40	CDGB	
O=C1C[C@H](SC(=S)[C@@H]2CCCC2=O)C(=O)O1	104203775	RBUZYQKQVCBBSA-VDTYLAMSSA-N	258.320	1.258	50	40	CDGB	
CC(C)C(=O)NNS(=O)(=O)c1ccc(Cl)cc1F	10215402	DLHXPXUXLNMMRS-UHFFFAOYSA-N	294.735	1.445	50	40	CDGB	
CCc1c(C(=O)NNC(=O)/C=C/C(=O)O)csc1C	2114427	CNOJTXHGLVIRLT-SNAWJCMRSA-N	282.321	1.021	50	40	CDGB	
COc1ccc(OCC(=O)NNC(=O)C2CCC2)cc1	3302640	WQPWVHMMPYPBEE-UHFFFAOYSA-N	278.308	1.022	50	40	CDGB	
CN(C)c1nc(N)nc(/C(C#N)=C/c2ccccc2F)n1	11297801	ZEVYFUSNKJNSKL-JXMROGBWSA-N	284.298	1.723	50	40	CDGB	
CCNC(=S)NNC(=O)[C@@H](C)Oc1ccc(CC)cc1	6489942	OHEFFSXBKHLPBR-SNVBAGLBSA-N	295.408	1.532	50	40	CDGB	
C[C@H](Oc1ccc(F)cc1)C(=O)NNC(=O)c1ccco1	15904242	LIOOKJZBLWCTQZ-VIFPVBQESA-N	292.266	1.647	50	40	CDGB	
CC(=O)/C(C#N)=C1/NC(=O)[C@H](Cc2ccccc2)S1	16661279	RMLYAKOYOPUMML-PBBNAPBQSA-N	272.329	1.785	50	40	CDGB	
O=C(CCl)N(Cc1ccccc1)[C@@H]1C=CS(=O)(=O)C1	38545405	IGRPMIIVNGVUNC-GFCCVEGCSA-N	299.779	1.565	50	40	CDGB	
NNC(=O)/C=C/c1ccc(OCc2cccnc2)cc1	226332829	LKUWXMCCMCKJPU-VMPITWQZSA-N	269.304	1.664	50	40	CDGB	
C/C(=C\C(=O)C(C)(C)C)NNC(=O)c1ccncc1	59381705	UHQPKCHEJUQIMD-MDZDMXLPSA-N	261.325	1.835	50	40	CDGB	
CS(=O)(=O)C[C@@H](Cl)CC(=O)Nc1ccccc1	4523751	NYGHVZJBESOQJC-VIFPVBQESA-N	275.757	1.667	50	40	CDGB	
COc1ccccc1/C=N\NC(=O)c1ccn(C)n1	4615070	ULKWMCAAVYDBMB-ZROIWOOFSA-N	258.281	1.193	50	40	CDGB	
COC(=O)c1cc(C)nc(N2CCC(Cl)CC2)n1	72220968	FOXFLRLVWZTSHJ-UHFFFAOYSA-N	269.732	1.779	50	40	CDGB	
CCN1C(S)=C(C#N)C(=O)N[C@H]1c1ccccc1	36724867	PUMSZPVMBATQTM-LLVKDONJSA-N	259.334	1.802	50	40	CDGB	
COC(=O)CCC[C@H](Br)C(=O)OC	34253749	VAZLZAZKDUNZKF-LURJTMIESA-N	253.092	1.266	50	40	CDGB	
NC(=O)N/N=C/c1cccn1-c1ccc(C(=O)O)cc1	564343	NNADIBPWRIQZTF-OVCLIPMQSA-N	272.264	1.178	50	40	CDGB	
Nc1nnc(CC(=O)NN=C2CCCCC2)s1	5282764	IFSGLRCPUDBKNT-UHFFFAOYSA-N	253.331	1.099	50	40	CDGB	
O=C(COc1cccc2ccccc12)NNC(=O)C1CC1	358742	YMUXHICNLDULAJ-UHFFFAOYSA-N	284.315	1.776	50	40	CDGB	
CN(C)c1nc(Cl)nc(N(C#N)CCCl)n1	494886	HVGQKNRYMZDGPJ-UHFFFAOYSA-N	261.116	1.117	50	40	CDGB	
COC(=O)/C(C#N)=C/N(C)c1ccc([N+](=O)[O-])cc1	4774496	GQEDYNAYLGKANW-CMDGGOBGSA-N	261.237	1.611	50	40	CDGB	
C[C@H]1[C@H](Br)[C@H](Br)CS1(=O)=O	4832765	QFLJZRPVGIWQRX-LMVFSUKVSA-N	291.992	1.330	50	40	CDGB	
O=C(CN1CCOCC1)N/N=C/c1cccc(Cl)c1	20248190	MUXAPSQBRHDNHJ-OQLLNIDSSA-N	281.743	1.122	50	40	CDGB	
Cc1sc2ncn(NC(=O)CCl)c(=O)c2c1C	4218893	HUKSGJMBPODEQM-UHFFFAOYSA-N	271.729	1.384	50	40	CDGB	
O=C(N/N=C/c1cccc2cccnc12)[C@@H]1CCCN1	5119443	FNGFXNBRKODNPF-SGPNVBEDSA-N	268.320	1.437	50	40	CDGB	
O=C(NNS(=O)(=O)c1cccs1)c1ccccc1O	7415879	IHSKXYAHAWLFJG-UHFFFAOYSA-N	298.345	1.077	50	40	CDGB	
COc1ccc(-n2c(C)cc(C(=O)NN)c2C)c(OC)c1	223713572	KCLAFTUVWMXRAO-UHFFFAOYSA-N	289.335	1.715	50	40	CDGB	
COc1ccc(/C=C\C(C)=N\NC(N)=O)cc1OC	5519346	YPCYBYOHHWCKAK-PFKVQKCNSA-N	263.297	1.761	50	40	CDGB	
COc1ccc([C@@H]2C(N)=C(C#N)Oc3[nH]nc(C)c32)cc1	42467	SGWZDXZVMFSARY-ZDUSSCGKSA-N	282.303	1.945	50	40	CDGB	
O=C(Cc1ccccc1)NNC(=O)CC1CCCC1	12867917	XCQKXMYSLLKTFU-UHFFFAOYSA-N	260.337	1.957	50	40	CDGB	
CC(C)[C@H](N)C(=O)N/N=C/c1ccc2nccnc2c1	16039320	HVEFZXOSHOZHJZ-VFJJTOLMSA-N	271.324	1.063	50	40	CDGB	
CC(C)(CC(=O)O)CC(=O)NNC(=O)c1cccs1	16481080	YPVDOSAOKFZAIP-UHFFFAOYSA-N	284.337	1.400	50	40	CDGB	
C[C@@H]1C[C@@H]1C(=O)NNC(=O)c1cccc(N(C)C)c1	17251027	AKJVIZVTYPOSBU-SKDRFNHKSA-N	261.325	1.170	50	40	CDGB	
O=C(CCl)NNC(=O)c1cc2ccccc2[nH]1	39151878	NQOBXNFXNFENLY-UHFFFAOYSA-N	251.673	1.168	50	40	CDGB	
C[Sn](C)(C)OC(=O)CCl	195999439	IIAUMIYLJKMXLQ-UHFFFAOYSA-M	257.305	1.603	50	40	CDGB	
COC(=O)c1ccc(C#N)nc1CBr	96515808	RAKMEFIICJEBJH-UHFFFAOYSA-N	255.071	1.635	50	40	CDGB	
Cc1ccc(NC(=O)C(=O)N/N=C/c2cccnc2)cc1C	5546987	AVHQTMSELVPSEA-VCHYOVAHSA-N	296.330	1.787	50	40	CDGB	
O=C(NNS(=O)(=O)c1cccc(F)c1)c1ccccc1	9513170	LKPAAOAGCDBWTG-UHFFFAOYSA-N	294.307	1.449	50	40	CDGB	
NC(=O)N/N=C1/[C@H]2C[C@H]3C[C@@H](C2)[C@H](Br)[C@H]1C3	245240282	PPPMVQHIYNKBTH-FMSKYCQYSA-N	286.173	1.840	50	40	CDGB	
N#CC(C#N)=CNc1cccc(N2CCOC2=O)c1	32079783	LGOVZEBVMSRWHW-UHFFFAOYSA-N	254.249	1.986	50	40	CDGB	
O=C(CBr)C(=O)OCc1ccccc1	1562556	LMOLAERNKHNYLV-UHFFFAOYSA-N	257.083	1.694	50	40	CDGB	
C/C(=N\NC(=O)c1cnccn1)c1ccccc1O	100064195	OVPGSRVGLNGSII-CXUHLZMHSA-N	256.265	1.336	50	40	CDGB	
CC1(C)C[C@@H]2C=C(C=O)[C@@]34C[C@]3(C(=O)O[C@@H]4O)[C@@H]2C1	104209566	BIUVCPLWWOLECJ-ULEBWITMSA-N	262.305	1.429	50	40	CDGB	
Cc1ccsc1/C=N/NC(=O)C(=O)N1CCCC1	59435558	TXKRDHRLFOPCHL-MDWZMJQESA-N	265.338	1.129	50	40	CDGB	
O=C(Cc1c(F)cccc1Cl)NNC(=O)C1CC1	26968155	BTLVBOKVQHPMTP-UHFFFAOYSA-N	270.691	1.579	50	40	CDGB	
C[C@@H](O)C(=O)N/N=C/c1ccc(Cl)c(Cl)c1	59459597	GTACDKIQAZBBMM-FSJWDVFWSA-N	261.108	1.824	50	40	CDGB	
CC(C)CC(=O)NNS(=O)(=O)c1ccccc1F	7386708	KBRFRXZNMQBBLG-UHFFFAOYSA-N	274.317	1.181	50	40	CDGB	
COC(=O)/C(C#N)=C1\NC(=O)C[C@@H](c2ccccc2)[C@H]1C#N	33493166	ROOZMSDNCRRZJK-SWLSLZBESA-N	295.298	1.381	50	40	CDGB	
O=C(CCl)NC1CCN(C(=O)c2ccc(F)cc2)CC1	44029806	GVHPNRCFQSORJI-UHFFFAOYSA-N	298.745	1.785	50	40	CDGB	
CC(C)(C)n1nccc1NC(=O)CBr	225814088	ZSCGIJYTNPIISH-UHFFFAOYSA-N	260.135	1.972	50	40	CDGB	
O=C(Cn1ccc([N+](=O)[O-])n1)N/N=C/c1ccc(F)s1	252480859	CFJJOVCERFUTCY-LFYBBSHMSA-N	297.271	1.142	50	40	CDGB	
O=C(CN1CCCCC1)N/N=C/c1ccc([N+](=O)[O-])cc1	221784	QMAOTIYWIGKTGW-XNTDXEJSSA-N	290.323	1.531	50	40	CDGB	
Cc1occc1C(=O)N/N=C1\C(=O)N(C)c2ccccc21	101731261	QDZYXBYFXXIABC-SSZFMOIBSA-N	283.287	1.699	50	40	CDGB	
COC(OC)/C(CCc1ccc(Cl)cc1)=N/NC(N)=O	4743185	LMTPRINNQMVGJY-LFIBNONCSA-N	299.758	1.916	50	40	CDGB	
N#C/C(C(=O)CCl)=C1\NN=C2CCCCCN21	12467652	XLVGQUKCAGJABR-FLIBITNWSA-N	252.705	1.322	50	40	CDGB	
CC(C)(C)C(=O)NNC(=O)c1ccc2c(c1)OCO2	27601257	UFSMGEBIIYWRDM-UHFFFAOYSA-N	264.281	1.222	50	40	CDGB	
O=C(NNC(=O)C1CCCC1)c1ccc(F)cc1	3410376	QCQFEMVQGUKKQD-UHFFFAOYSA-N	250.273	1.777	50	40	CDGB	
CCNC(=S)NNC(=O)Cc1ccc(Cl)cc1	6447352	IXSNXNGKCMZUIM-UHFFFAOYSA-N	271.773	1.398	50	40	CDGB	
CCCCOCCOCCOC[C@H](O)CCl	5420297	JWSXSYNEHKFBBT-LLVKDONJSA-N	254.754	1.436	50	40	CDGB	
CCOC(=O)/C(C#N)=C1\NN=NN1c1ccccc1	133962	ZPOFKHDIYTVDRD-ZHACJKMWSA-N	257.253	1.677	50	40	CDGB	
O=C(N/N=C/c1ccccc1F)C(=O)N1CCCCCC1	4482279	UBBUUGVVDUGWQP-GZTJUZNOSA-N	291.326	1.678	50	40	CDGB	
COc1ccc(C(=O)NNC(=O)c2ccco2)cc1OC	281986	KHSYVOPXZWITOS-UHFFFAOYSA-N	290.275	1.372	50	40	CDGB	
Cc1nnc(NC(=O)[C@@H](C)Br)s1	4736587	NFWBHFQTVSOEAT-GSVOUGTGSA-N	250.121	1.568	50	40	CDGB	
Cc1ccc([C@H]2O[C@]2(C#N)C(N)=C(C#N)C#N)cc1	66089397	HCMLPQSBBJAEGZ-ZIAGYGMSSA-N	250.261	1.589	50	40	CDGB	
COc1ccc(S(=O)(=O)OCCBr)cc1	218013452	PMXRSLFJLJORFC-UHFFFAOYSA-N	295.154	1.795	50	40	CDGB	
CC(=O)NNc1ncc([N+](=O)[O-])cc1Br	94993286	WSDSBQRVABMBME-UHFFFAOYSA-N	275.062	1.215	50	40	CDGB	
C[C@H](Br)C(=O)N1CCC[C@@H](C(=O)N(C)C)C1	242522367	IPONNIAIWBDRMX-DTWKUNHWSA-N	291.189	1.097	50	40	CDGB	
O=C1O[C@H](CCl)CN1/N=C/c1ccc([N+](=O)[O-])o1	1693529	SCCQJXJMZQSEJC-GSAPOOPOSA-N	273.632	1.581	50	40	CDGB	
Cc1ccc[n+](CC(=O)N/N=C/c2c[nH]c3ccccc23)c1	5547869	VHCKEFSAQOOTQE-UHFFFAOYSA-O	293.350	1.914	50	40	CDGB	
NNC(=O)c1cn2cc(C(F)(F)F)cc(Cl)c2n1	74634	JKCCTTSRDAUJTG-UHFFFAOYSA-N	278.621	1.610	50	40	CDGB	
C/C(CC(=O)Nc1ccccn1)=N\NC(=O)c1ccncc1	100494933	YXUCIMZHJLSRJQ-YBFXNURJSA-N	297.318	1.611	50	40	CDGB	
O=C(N/N=C\c1ccco1)c1ccc2c(c1)OCO2	23411101	KKGILAUDCXKOLA-AUWJEWJLSA-N	258.233	1.772	50	40	CDGB	
N#Cc1ccc(CCC(=O)NNC(=O)c2cccnc2)cc1	10753538	OWTSKEZGMOWEFN-UHFFFAOYSA-N	294.314	1.347	50	40	CDGB	
C=CCNC(=S)NNC(=O)[C@@H](C)Oc1ccccc1	6524333	VKLXXYCYLKIQFW-SNVBAGLBSA-N	279.365	1.135	50	40	CDGB	
CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)NNC(=S)NC	6707084	NXPXPEKOOPAHFI-GFCCVEGCSA-N	295.408	1.586	50	40	CDGB	
CCOc1cc(/C=N/NC(=O)OC)cc([N+](=O)[O-])c1O	36157496	RSDPODYEOYTOHK-WUXMJOGZSA-N	283.240	1.389	50	40	CDGB	
O=C(C[n+]1ccccc1)N/N=C/C=C/c1ccccc1	2705199	SWGXMMWCGMLJDL-NRHDHWSESA-O	266.324	1.790	50	40	CDGB	
CCOC(=O)NNC(=O)[C@@H]1CCCc2ccccc21	46544297	KBSQOINBWXOXMG-GFCCVEGCSA-N	262.309	1.884	50	40	CDGB	
O=C(CC(=O)NN=C1CCCC1)NCc1cccnc1	59461600	DMGCCSPPOPJQHF-UHFFFAOYSA-N	274.324	1.134	50	40	CDGB	
COC(=O)c1coc(CI)n1	26896252	HERNZIHLCAVCNO-UHFFFAOYSA-N	267.022	1.396	50	40	CDGB	
CC1(C)[C@]2(C)CC[C@]1(C(N)=O)[C@H](Br)C2=O	100748352	NXPBLXPMYYYVMM-DIMCTHFVSA-N	274.158	1.631	50	40	CDGB	
COc1ccc(CCN(C)C(=O)CCl)cc1OC	3319097	AJKQNNQQVMWAHH-UHFFFAOYSA-N	271.744	1.944	50	40	CDGB	
O=C(NNS(=O)(=O)c1ccccc1)C1CCCC1	29048639	WQCOSNZDSWXIPB-UHFFFAOYSA-N	268.338	1.186	50	40	CDGB	
CCOC(=O)c1cnn2c(CCl)cc(O)nc12	2552544	ZINOIHGRBXAXAT-UHFFFAOYSA-N	255.661	1.350	50	40	CDGB	
CNC(=S)NNC(=O)[C@@H](C)Oc1ccc(C)c(C)c1	6846264	ZLODEMYEPAFHPM-SNVBAGLBSA-N	281.381	1.196	50	40	CDGB	
CNC(=S)NNC(=O)c1ccc(OCC(C)C)cc1	6827190	NEUXGYQIXPKMGE-UHFFFAOYSA-N	281.381	1.460	50	40	CDGB	
CC(C)(C)NC(=S)NNC(=O)Cc1ccccc1	28716343	NVYWRBOMSSSNKY-UHFFFAOYSA-N	265.382	1.523	50	40	CDGB	
CCCCNC(=O)C(=O)N/N=C/c1ccc(C)s1	409004034	WIDKLVKOXZTZBO-RIYZIHGNSA-N	267.354	1.423	50	40	CDGB	
O=C(Cc1cccnc1)N/N=C/c1cccc([N+](=O)[O-])c1	137867	QVFKEUHYMHLTJX-MHWRWJLKSA-N	284.275	1.683	50	40	CDGB	
COc1ccc(O)c(/C=N/NC(=O)c2ccc(O)cc2)c1	5163672	FUYXQHUNRDPVAA-CXUHLZMHSA-N	286.287	1.870	50	40	CDGB	
COc1ccc(O)c(/C=N/NC(=O)c2ccco2)c1	5513115	SFGUOHDFNOBDST-RIYZIHGNSA-N	260.249	1.758	50	40	CDGB	
CCN1C(N)=C(C#N)C2(CCNCC2)c2nc(C)oc21	20459330	PYVVANWIYGHTPZ-UHFFFAOYSA-N	273.340	1.138	50	40	CDGB	
CC(C)(C)OC(=O)N[C@@H](CC1CCC1)[C@@H](O)C#N	59975738	LZUUVDRIDDRQHN-QWRGUYRKSA-N	254.330	1.954	50	40	CDGB	in-vitro
C/C(=N\NC(=O)CCc1ccc(O)c(O)c1)c1ccncc1	13331960	KFYWUIVIZOVFIZ-WOJGMQOQSA-N	299.330	1.966	50	40	CDGB	
Cc1ccccc1CC(=O)NNC(=O)c1ccc[nH]1	6991535	KLNGOAHLMYNLIS-UHFFFAOYSA-N	257.293	1.327	50	40	CDGB	
CC1=NN=C(O)[C@H]1CC(=O)N/N=C/c1ccc(C)o1	9329790	QZXDPFXEVJWFOX-FYTLYHSASA-N	262.269	1.390	50	40	CDGB	
Cc1cc(NC(=O)CCl)c([N+](=O)[O-])cc1[N+](=O)[O-]	48513530	FSBHYHJVRCSYAZ-UHFFFAOYSA-N	273.632	1.989	50	40	CDGB	
N#CCC(=O)N/N=C\c1c(O)ccc2ccccc12	16525815	ICUBQDFYDKWRHG-SXGWCWSVSA-N	253.261	1.909	50	40	CDGB	
CC(C)NC(=O)/C(C#N)=C/c1ccc(N2CCOCC2)cc1	6317641	DMAUFOTYJOOVHI-RVDMUPIBSA-N	299.374	1.955	50	40	CDGB	
N#C/C(=C\Nn1cnnc1)c1nc2ccccc2o1	5519473	HOOACJUCNGRYAL-RMKNXTFCSA-N	252.237	1.527	50	40	CDGB	
COc1cc(OC)cc(C(=O)NNC(=O)c2ccco2)c1	260041	XSKMNIJVHKWZLP-UHFFFAOYSA-N	290.275	1.372	50	40	CDGB	
CC1(C)CC(=O)C=C(NNC(=O)CC2(C)OCCO2)C1	271467	MUMXVMZWBPXFMW-UHFFFAOYSA-N	282.340	1.033	50	40	CDGB	
CC(C)CNC(=O)CC(=O)N/N=C/c1ccccc1	3057733	MHERLUZNMAUWLC-MHWRWJLKSA-N	261.325	1.299	50	40	CDGB	
COC(=O)N/N=C1/C(=O)Nc2cc(N3CCCC3)ccc21	43911477	UDMLSJPDCOULLI-UHFFFAOYSA-N	288.307	1.299	50	40	CDGB	
Cc1ccccc1NNC(=O)C(=O)NNc1ccccc1C	1997189	HHXVQXRNVKSRRO-UHFFFAOYSA-N	298.346	1.890	50	40	CDGB	
CCOC(=O)NNC(=O)[C@@H](C)Oc1ccccc1C#N	29760540	IHFVJTRTPPIGFH-SECBINFHSA-N	277.280	1.103	50	40	CDGB	
O=C(Cc1ccccc1)NNC(=O)C[C@H]1C=CCC1	13009468	PLMOIUZDOKHAGJ-ZDUSSCGKSA-N	258.321	1.733	50	40	CDGB	
O=C(NNC(=O)c1ccc(F)cc1F)c1cccc(O)c1	9953055	ZAVSKMDRJSYTET-UHFFFAOYSA-N	292.241	1.745	50	40	CDGB	
N#CCC(=O)NNC1=C(C(=O)C(F)(F)F)CCC1	408563041	HZRBYTKMPHSJQX-UHFFFAOYSA-N	261.203	1.090	50	40	CDGB	
COC(=O)COC[C@H](Br)C(F)(F)F	1083809743	BNQSTYFAQICOIS-BYPYZUCNSA-N	265.025	1.502	50	40	CDGB	
N#CCC(=O)N/N=C/c1ccc(Br)cc1	3175490	XLIBMXVVNYCLKP-NTUHNPAUSA-N	266.098	1.813	50	40	CDGB	
CCOC(=O)/C(C#N)=C/c1cc(O)c(O)c(OC)c1	5574153	BTWGZJVWPDAKOT-RUDMXATFSA-N	263.249	1.576	50	40	CDGB	
COc1ccc(O)c(/C=N/NC(=O)c2ccncc2)c1	254094	UFEIPZRPZZVFSH-CXUHLZMHSA-N	271.276	1.560	50	40	CDGB	
O=C(CCCO)NNC(=O)C12CC3CC(CC(C3)C1)C2	2272345	MMVRYAKZTGDIOL-UHFFFAOYSA-N	280.368	1.123	50	40	CDGB	
NC(=O)NNC(=S)Nc1ccc(SC(F)F)cc1	3306968	HDTJDZXFMIZRMR-UHFFFAOYSA-N	292.336	1.871	50	40	CDGB	
O=C(NNC(=O)c1ccc[nH]1)c1ccc(-n2cccc2)cc1	9468631	KFUSLPXYEFHCRZ-UHFFFAOYSA-N	294.314	1.880	50	40	CDGB	
CCNC(NCC)=C(C#N)c1nc2ccccc2[nH]1	97103261	CVCHBMGZLLMSEC-UHFFFAOYSA-N	255.325	1.974	50	40	CDGB	
N#C/C(=C/c1ccc(N2CCCCC2)o1)C(=O)NC(N)=O	409245977	BZAVXCDSICIAQZ-NTMALXAHSA-N	288.307	1.372	50	40	CDGB	
CNC(=O)/C(C#N)=C\c1cccn1-c1cccc(C(=O)O)c1	33328161	JIZOJCDBLUHGKK-XFXZXTDPSA-N	295.298	1.828	50	40	CDGB	
CC(C)(C)OC(=O)N[C@@](C)(CCl)CC(=O)O	72481815	VTAGTRVHFWPTKV-SNVBAGLBSA-N	251.710	1.983	50	40	CDGB	
CS(=O)(=O)[C@@H](Br)C(=O)c1ccc(N)cc1	96517834	OPCZBGFBONDLEP-SECBINFHSA-N	292.154	1.217	50	40	CDGB	
CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](Br)C1	75824181	JVRIILICSFSOJD-RNFRBKRXSA-N	266.135	1.362	50	40	CDGB	in-vitro
C=CCNC(=O)CC(=O)N/N=C/c1ccc(OCC)cc1	5465057	XXGRJARHUDOVGF-GZTJUZNOSA-N	289.335	1.228	50	40	CDGB	
COc1ccc([C@@H]2OC(N)=C(C#N)C2=C(C#N)C#N)cc1	100252808	XWIMIYVBDNFPIB-AWEZNQCLSA-N	278.271	1.804	50	40	CDGB	
O=C(CCl)NCc1ccc(CN2CCOCC2)cc1	20268492	LNHUNCNWUKRRKC-UHFFFAOYSA-N	282.771	1.374	50	40	CDGB	
O=C(CCc1ccccc1)NNC(=O)c1ccccn1	378985	XBXDTQHRWWODBE-UHFFFAOYSA-N	269.304	1.475	50	40	CDGB	
CCOC(=O)N[C@H]1CC=C(C#N)O[C@H]1NC(=O)OCC	4267667	JGPKNRJWEHTNPR-VHSXEESVSA-N	283.284	1.001	50	40	CDGB	
C#CCOc1ccc(/C=N/NC(=O)CC#N)cc1OC	3155976	JIXLIGIDQLMAQK-MHWRWJLKSA-N	271.276	1.071	50	40	CDGB	
COS(=O)(=O)c1ccc(CBr)cc1	1693953	TUEHDSOVAWDGMK-UHFFFAOYSA-N	265.128	1.917	50	40	CDGB	
Cn1cccc1C(=O)NNC(=O)c1ccc2ccccc2n1	12697656	JVQHOGTWUWYMJM-UHFFFAOYSA-N	294.314	1.648	50	40	CDGB	
Cc1cccc(NC(=O)NNC(=O)c2ccccn2)c1	6550056	REPDYBHTXOYXIR-UHFFFAOYSA-N	270.292	1.857	50	40	CDGB	
O=C(CO)N/N=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1	33918845	NYILBHZCJBYLRK-AUWJEWJLSA-N	289.247	1.297	50	40	CDGB	
CC(=O)N(C[C@@H]1CCCCN1C(=O)CCl)C1CC1	79417145	CFLQHFXOJFWXKC-LBPRGKRZSA-N	272.776	1.617	50	40	CDGB	
O=C(CCl)CCCN1C(=O)c2ccccc2C1=O	40227615	QLXWNVQWIZNLOH-UHFFFAOYSA-N	265.696	1.871	50	40	CDGB	
CC(C)N1C[C@@H](c2cc(=O)[nH]c(CCl)n2)CC1=O	96529000	ZQHOZMYKFWTAEO-QMMMGPOBSA-N	269.732	1.233	50	40	CDGB	
CN(C)/C=N/NC(=O)C1CCN(Cc2ccccc2)CC1	20388247	APJVBHRUCJRLNC-GHRIWEEISA-N	288.395	1.520	50	40	CDGB	
COc1ccccc1C(=O)N/N=C/c1ccncc1	237233	YJJQQKUOKBHHRG-MHWRWJLKSA-N	255.277	1.854	50	40	CDGB	
Cc1ccc(C(=O)NNC(=O)c2ccoc2C)cc1	580893	ZHHJREDGVXDFEB-UHFFFAOYSA-N	258.277	1.971	50	40	CDGB	
CNC(=S)NNC(=O)c1cc2c(s1)CCCCC2	7059768	FARYWFIEYMMWTK-UHFFFAOYSA-N	283.422	1.756	50	40	CDGB	
CCNC(=O)NNC(=O)Cc1cccc2ccccc12	46906548	ASBURIAIBMQHES-UHFFFAOYSA-N	271.320	1.733	50	40	CDGB	
CCOc1ccc(NC(=O)[C@H]2CC(=O)NC(C)=C2C#N)cc1	14165570	AZYCCRWZVNWNKZ-ZDUSSCGKSA-N	299.330	1.957	50	40	CDGB	
COC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1ccc(C#N)cc1	59398	NSCMCJPVPUHEOD-AWEZNQCLSA-N	295.298	1.813	50	40	CDGB	
Cc1ccsc1/C=N/NC(=O)[C@@H]1CCCCN1C	67410	SYLRJILFGAFYLD-LUHPIMIVSA-N	265.382	1.991	50	40	CDGB	
COc1ccc(CCN/C(C)=C(/C#N)C(N)=O)cc1OC	100309603	AHRAEIPXFOMMSM-BENRWUELSA-N	289.335	1.119	50	40	CDGB	
CN1CCN(/C=C(\C#N)C(=O)NCCc2ccccc2)CC1	20403632	IYZDYXBAJGNBSQ-JQIJEIRASA-N	298.390	1.000	50	40	CDGB	
C[C@@H](C(=O)CBr)N1C(=O)c2ccccc2C1=O	12016229	AQFBADWSFABGCC-ZETCQYMHSA-N	296.120	1.635	50	40	CDGB	
NC(=O)OC[C@H](Br)CBr	2522762	XPGGXNIIXHFGKQ-GSVOUGTGSA-N	260.913	1.240	50	40	CDGB	
COc1ccnc(NNC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)n1	107331399	ZNKAQWHEXSIJNP-LPEHRKFASA-N	262.313	1.365	50	40	CDGB	
COc1cccc(/C=N/NC(=O)CNC(C)(C)C)c1O	107682740	KCWUWHKNZPPTEV-LZYBPNLTSA-N	279.340	1.239	50	40	CDGB	
CC(C)(C)C(=O)NNC(=O)[C@@H]1COc2ccccc2O1	27601485	ASOZJAZETCUTLB-NSHDSACASA-N	278.308	1.020	50	40	CDGB	
CC(C)(O)C(=O)N/N=C/c1c(O)ccc2ccccc12	32578395	DIYKRZKGUZABIX-CXUHLZMHSA-N	272.304	1.766	50	40	CDGB	
COC(=O)C(=O)[C@H](Cl)C(=O)c1ccc(OC)cc1	226825346	XNLVINYBDFILNH-SECBINFHSA-N	270.668	1.227	50	40	CDGB	
CCOC(=O)/C(C#N)=C(\C)[C@@H](CC)C(=O)OCC	17021958	WHKRUZURGGDBGZ-OYVNLZQHSA-N	253.298	1.979	50	40	CDGB	
O=C(CCCCl)NCc1n[nH]c(=O)c2ccccc12	5313236	FVDMDGRMWCZUQO-UHFFFAOYSA-N	279.727	1.558	50	40	CDGB	
O=C(Cn1nnc2ccccc21)N/N=C/c1ccc(O)cc1	47787	FSTCKKAMEBSONY-CXUHLZMHSA-N	295.302	1.287	50	40	CDGB	
N#C/C(=C\c1cccs1)C(=O)NC[C@H]1CCCO1	289063	OAXOEQIIUUDNSZ-PFEDMVJOSA-N	262.334	1.950	50	40	CDGB	
Cc1nccn1CC(=O)N/N=C/c1c[nH]c2ccccc12	554902	BXIGELWZZXNISZ-GIJQJNRQSA-N	281.319	1.823	50	40	CDGB	
CC[C@H](C)NC(=S)NNC(=O)c1ccccc1F	6954244	VZDCITKKTOJNJX-QMMMGPOBSA-N	269.345	1.733	50	40	CDGB	
O=C(NNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)C1CCCCC1	55420054	JFCXSGMCMKCTIL-NEPJUHHUSA-N	296.367	1.605	50	40	CDGB	
N#C/C(C(=O)C(F)(F)F)=C1/NN=C2CCCCCN21	3262743	NNJJAUPEAAARAI-JXMROGBWSA-N	272.230	1.646	50	40	CDGB	
Cc1nccn1CC(=O)N/N=C/c1ccc(Cl)cc1	13788339	HWZJVCUQOFVQAP-LZYBPNLTSA-N	276.727	1.995	50	40	CDGB	
COC(=O)[C@@H](CC1CCCCC1)NC(=O)CCl	5526256	FCAHUHOPBGDMPY-SNVBAGLBSA-N	261.749	1.853	50	40	CDGB	
CC1=C/C(=N\NC(=O)[C@H]2CCS(=O)(=O)C2)CC(C)(C)C1	95952903	UTPUMJVTSISFSH-NUFCYMDASA-N	298.408	1.660	50	40	CDGB	
C/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1cccnc1	5164094	DSFSBDBVZWPZRD-LICLKQGHSA-N	283.287	1.964	50	40	CDGB	
COc1ccc(C)cc1NC(=O)C(=O)NN=C1CCCC1	5744892	MMSRCGFEJLNKOG-UHFFFAOYSA-N	289.335	1.988	50	40	CDGB	
COc1ccc(C(=O)Oc2ccc(C(=O)NN)cc2)cc1	226365100	KTUYXAGTWNNKJA-UHFFFAOYSA-N	286.287	1.518	50	40	CDGB	
CCC(=O)NC(=S)NNC(=O)c1ccc(Cl)cc1	6395961	MVJAQJFMPSTZLF-UHFFFAOYSA-N	285.756	1.386	50	40	CDGB	
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NNC(=O)C1CC1	3223482	TVPGMXPXAVIZLZ-FPYGCLRLSA-N	275.264	1.165	50	40	CDGB	
Cc1cc(/C=N/NC(=O)c2ccccn2)c(C)n1C	408781878	FRXZJFKBWHKRDU-CXUHLZMHSA-N	256.309	1.801	50	40	CDGB	
NC(=O)c1ccccc1OCC(=O)N/N=C\c1ccccc1	33656638	UIHYFQXLISNCBJ-ZDLGFXPLSA-N	297.314	1.315	50	40	CDGB	
C[C@H](Br)C(=O)N1CCc2c(ncn2C2CC2)C1	96511403	MBYYWRLSFCXWRV-QMMMGPOBSA-N	298.184	1.886	50	40	CDGB	
CC(C)=NNC(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1	58885897	VVRMSVCTSYGFPH-UHFFFAOYSA-N	264.241	1.045	50	40	CDGB	
CCOC(=O)NNC(=O)c1cn2ccc(C)cc2n1	58340618	ZBGMRZQYPBPEHG-UHFFFAOYSA-N	262.269	1.034	50	40	CDGB	
CCN(CC(=O)N/N=C(\C)C(=O)O)c1ccccc1	9191403	FHJNNIRBCDTPJM-GXDHUFHOSA-N	263.297	1.090	50	40	CDGB	
N#CC(C#N)=C(N)[C@@H](C#N)CC(=O)N1CCCCCC1	6312792	XZMICBXUEJSJRU-LLVKDONJSA-N	271.324	1.179	50	40	CDGB	
Cc1ccc(S(=O)(=O)NNC(=O)CC(C)C)cc1	14135683	YWKMIMHXDAYJCE-UHFFFAOYSA-N	270.354	1.351	50	40	CDGB	
CCOC(=O)c1c(C)[nH]c(/C=C(\C#N)C(=O)O)c1C	17473034	LWSKCHICFYWYLP-WEVVVXLNSA-N	262.265	1.800	50	40	CDGB	
CCc1ccc2oc(C(=O)NNC(N)=S)c(C)c2c1	62714990	XEFIQEUKSSCADQ-UHFFFAOYSA-N	277.349	1.782	50	40	CDGB	
NC(=O)c1ccc(NC(=O)CBr)cc1	35604937	MIZGGLVDTRCODC-UHFFFAOYSA-N	257.087	1.119	50	40	CDGB	
C[C@@H](NC(=S)NNC(=O)C1CC1)c1ccccc1	16576927	HZCALZLPFRKLLN-SECBINFHSA-N	263.366	1.653	50	40	CDGB	
COC(=O)c1scc(C)c1NNC(=O)CCl	160001	BYMUPCSIWPIQPF-UHFFFAOYSA-N	262.718	1.525	50	40	CDGB	
COc1ccc(CC2=C/C(=N\NC(N)=O)C(C)=CC2=O)cc1	18082233	RWZQJAHIELEAHR-NBVRZTHBSA-N	299.330	1.717	50	40	CDGB	
NCCNCCP(=O)(c1ccccc1)c1ccccc1	19372400	HUAHNUXHMMHVJW-UHFFFAOYSA-N	288.331	1.549	50	40	CDGB	
O=C(NNC(=S)NCc1ccccc1)c1ccncc1	6223181	XFSPROBIMFEXRO-UHFFFAOYSA-N	286.360	1.391	50	40	CDGB	
CN(C)c1ccc(/C=N/NC(=O)C[n+]2ccccc2)cc1	2096263	IGNOZWVTNOFNHL-SFQUDFHCSA-O	283.355	1.190	50	40	CDGB	
O=C(CCl)N1CCN(C(=O)c2ccccc2F)CC1	20181225	HKDONCIOPSJLKV-UHFFFAOYSA-N	284.718	1.349	50	40	CDGB	
CC(=O)N(C(C)C)C1CCN(C(=O)CCl)CC1	79417081	RDUZVSNAODYIII-UHFFFAOYSA-N	260.765	1.473	50	40	CDGB	
Cc1ncc(/C=N/NC(=O)Nc2ccccc2)cn1	217039008	MNJNHGAIDDCCPZ-CXUHLZMHSA-N	255.281	1.941	50	40	CDGB	
Cc1ccc(C(=O)NNC(=O)c2ccccc2)cc1[N+](=O)[O-]	14824967	QMNPXGLSOKCZKV-UHFFFAOYSA-N	299.286	1.978	50	40	CDGB	
O=C(COc1ccccc1)NNC(=O)C1[C@H]2CCCC[C@@H]12	18101686	XOVLQNPEGBMYOO-NNQSOWQGSA-N	288.347	1.649	50	40	CDGB	
N#C/C(=C/c1ccc(N2CCOCC2)cc1)C(=O)NC1CC1	34071	OBLWYMWOQOJLDK-KAMYIIQDSA-N	297.358	1.709	50	40	CDGB	
Cc1nn(C)c(C(=O)N/N=C/c2ccncc2)c1Cl	355746	ANAPZCXGAZFNDI-VIZOYTHASA-N	277.715	1.541	50	40	CDGB	
CCCCNC(=O)NNC(=O)c1c(F)cccc1F	2761927	UIOLDSWHKOIGMN-UHFFFAOYSA-N	271.267	1.709	50	40	CDGB	
COCC(=O)NNC(=O)c1ccc(C(C)(C)C)cc1	3274130	QNXCNYGQKDXCIG-UHFFFAOYSA-N	264.325	1.392	50	40	CDGB	
CCOC(=O)c1cc(C(=O)Cl)nn1CC(F)F	408717583	IWQNUDKRGWBXKF-UHFFFAOYSA-N	266.631	1.704	50	40	CDGB	
C[Si](C)(C)Oc1nc(=O)n([C@H]2CCCO2)cc1F	195804574	STWOABMRTGNUOL-SECBINFHSA-N	272.352	1.905	50	40	CDGB	
N#CCc1ccc(N/C=N\C(C#N)=C(/N)C#N)cc1	20389909	BYJBKDWRJXRGQZ-SEYXRHQNSA-N	250.265	1.410	50	40	CDGB	
N#CC1=C(O)NC(O)=C(C#N)C12C(=O)Nc1ccccc12	1719770	ODXGZTYDCFUTSB-UHFFFAOYSA-N	280.243	1.066	50	40	CDGB	
COc1cccc(C(=O)NNC(=O)NC2CCCCC2)c1	2737170	BNLZJHUPLXEAEA-UHFFFAOYSA-N	291.351	1.972	50	40	CDGB	
CCc1ccc(C(=O)NNC(=O)c2ccc[nH]2)cc1	12617004	VCQXOWOIUXZIDL-UHFFFAOYSA-N	257.293	1.652	50	40	CDGB	
O=C(N/N=C/c1ccccc1F)c1nc[nH]c1[N+](=O)[O-]	5887100	BCEZTUAYRDLUFW-PJQLUOCWSA-N	277.215	1.221	50	40	CDGB	
C/C(=N\NC(=O)[C@@H](O)c1ccccc1)c1cccnc1	5893020	BUFNTWIVIOBEIP-MPMPPSQCSA-N	269.304	1.655	50	40	CDGB	
O=C(NNC(=O)c1ccc[nH]1)c1ccc(Cl)cc1	9364060	PIWTTZQPQRWHMP-UHFFFAOYSA-N	263.684	1.743	50	40	CDGB	
COCCNC(=O)/C(C#N)=C/c1cccc(C(=O)OC)c1	408974119	XKKUVKWMDYRBKT-UKTHLTGXSA-N	288.303	1.143	50	40	CDGB	
COC(=O)N(C)NC(=O)Nc1cccc([N+](=O)[O-])c1C	585141868	ZWLJAIWZXXROIF-UHFFFAOYSA-N	282.256	1.638	50	40	CDGB	
Cc1cccc(N(C(=O)CCl)[C@H]2C=CS(=O)(=O)C2)c1	40177657	TWUSRKKINPEQJP-LBPRGKRZSA-N	299.779	1.878	50	40	CDGB	
O=C(NNC(=O)c1ccccc1C(=O)O)c1cccs1	84559	UOAOVUGUNMETKK-UHFFFAOYSA-N	290.300	1.521	50	40	CDGB	
CC(=C/c1ccccc1)/C=N/NC(=O)Cc1cc(O)n[nH]1	551807	QKUNHPLRVLQSFK-GRVXVVKLSA-N	284.319	1.863	50	40	CDGB	
CCNC(=O)c1cccc(NC(=O)CBr)c1	35605333	URCZGYAZYKQFAS-UHFFFAOYSA-N	285.141	1.770	50	40	CDGB	
Cc1cc(NC(=O)CN(C)C(=O)[C@@H](C)Cl)no1	37831703	RCSZQXVAHOBUAK-SSDOTTSWSA-N	259.693	1.007	50	40	CDGB	
CC(C)(C)CC(=O)NNC(=O)Cc1ccc(F)cc1	12985321	LLGITBCXAFGORG-UHFFFAOYSA-N	266.316	1.952	50	40	CDGB	
O=C(N/N=C\c1ccccc1O)N/N=C/c1ccccc1O	5678802	MRETZGWZOKFPDX-ZAGBYUSBSA-N	298.302	1.765	50	40	CDGB	
NC(=O)[C@H](NNC(=O)c1ccccc1)c1ccccc1	68366105	IZAVHLPZKCAFBJ-CYBMUJFWSA-N	269.304	1.148	50	40	CDGB	
O=C(COC(F)(F)F)OC(=O)COC(F)(F)F	885164106	JDGRTVZEZCGJHE-UHFFFAOYSA-N	270.081	1.129	50	40	CDGB	
O=C(NCc1ccccc1)C(=O)N/N=C/c1ccc(O)cc1	7812982	VMFQDCHMEOMOLI-WOJGMQOQSA-N	297.314	1.159	50	40	CDGB	
O=C(N/N=C\c1c[nH]c2ccccc12)[C@H]1CCCO1	104165274	GDYYFKCVEAYXJE-WPBJZHHJSA-N	257.293	1.797	50	40	CDGB	
COC(=O)c1cccc2[nH]cc(/C=C(\C#N)C(N)=O)c12	49545848	OPJXBBMLMABIEU-VMPITWQZSA-N	269.260	1.347	50	40	CDGB	
CN(C)c1cc2[nH]c(O)nc2cc1NC(=O)CCCl	408531987	PIANJBNJVSVXCR-UHFFFAOYSA-N	282.731	1.902	50	40	CDGB	
CCS(=O)(=O)[C@@H](Cl)[C@H](O)c1ccc(OC)cc1	96518981	LLRGJVWIIDSQJE-GHMZBOCLSA-N	278.757	1.728	50	40	CDGB	
Cc1nn(C)c(C)c1/C=N/NC(=O)c1n[nH]c2c1CCC2	5296527	HSMLCHCTKJMNIR-VIZOYTHASA-N	286.339	1.013	50	40	CDGB	
Cc1cc(C(=O)NN[C@@H](C)Cc2ccccc2)no1	1678589	BYBUKOLWVLGTJF-JTQLQIEISA-N	259.309	1.849	50	40	CDGB	
CCCCCC1(CCSC#N)C(=O)NC(=O)NC1=O	1752098	CADZKZJMEOHFHG-UHFFFAOYSA-N	283.353	1.523	50	40	CDGB	
C/C(=N/NC(=O)c1ccc(O)cc1O)c1cccc(N)c1	55071902	FEBFIPLHVVOAEB-MFOYZWKCSA-N	285.303	1.834	50	40	CDGB	
COc1ccc2cc(/C=N/NC(N)=O)c(Cl)nc2c1	3279086	JIQHMXPLTDNJSM-GIDUJCDVSA-N	278.699	1.899	50	40	CDGB	
CN1C(=O)[C@H]2C[C@@H](Br)[C@@H](Br)C[C@H]21	101037851	TUUZZRNQKSTHBQ-BNHYGAARSA-N	296.990	1.764	50	40	CDGB	
CC(C)(CCl)C(=O)Nc1ccc(S(N)(=O)=O)cc1	2569409	LQFYDLDXBHPIFO-UHFFFAOYSA-N	290.772	1.538	50	40	CDGB	
O=C(NNC(=O)C1CC1)C1=NO[C@H](c2ccccc2)C1	48923406	YQMHWSPDPGXGHO-LBPRGKRZSA-N	273.292	1.061	50	40	CDGB	
C/C(=N\NC(=O)c1cc(O)cc(O)c1)c1cccc(O)c1	13322320	WDTUINPNWZJGIZ-CXUHLZMHSA-N	286.287	1.957	50	40	CDGB	
CC1=C(C#N)[C@](Nc2ccccn2)(C(F)(F)F)C(=O)N1	19856920	PFFPSHGDFKSAKG-LLVKDONJSA-N	282.225	1.722	50	40	CDGB	
Cc1nn(-c2cc(Cl)cc(Cl)c2)nc1C(=O)NN	89261821	IORVJXOFVSSWID-UHFFFAOYSA-N	286.122	1.486	50	40	CDGB	
O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1ccncc1	550998	DMFJZTYHTIMPQK-NTUHNPAUSA-N	276.277	1.815	50	40	CDGB	
CC(C)(C)OC(=O)N1CCC(C[C@@H](O)C#N)CC1	100458507	FVBVBNNQZAWHNR-LLVKDONJSA-N	254.330	1.908	50	40	CDGB	
CCOC(=O)/C(C#N)=C/N[C@@H]1CCN(Cc2ccccc2)C1	32778220	CTJRIWZYEJOFOW-RBFDBLARSA-N	299.374	1.821	50	40	CDGB	
CC[C@@H](C)N(NC(C)=O)c1nc(NC(C)C)nc(OC)n1	828423	HTWUHZRNXVBTEU-SECBINFHSA-N	296.375	1.357	50	40	CDGB	
O=C(CCl)N(c1ccccc1)[C@H]1C=CS(=O)(=O)C1	2404827	BEWCQLPDQMWGKR-NSHDSACASA-N	285.752	1.569	50	40	CDGB	
COC(=O)c1ccc(OCC(=O)/C(C#N)=C(/C)N)cc1	105802280	NFGFCIPRIPDISZ-XFXZXTDPSA-N	274.276	1.177	50	40	CDGB	
C[C@H](NC(=O)[C@@H](C)Cl)c1ccc(S(N)(=O)=O)cc1	35222646	AYMWXTIHOJTITC-SFYZADRCSA-N	290.772	1.139	50	40	CDGB	
O=C(NNC(=S)NC[C@H]1CCCO1)c1cccs1	7636473	BQFXGMLJGUPFDL-MRVPVSSYSA-N	285.394	1.036	50	40	CDGB	
O=C(NN=C1CCCCCCC1)C(=O)N1CCCC1	5621485	GDLNZOMKXZRCPO-UHFFFAOYSA-N	265.357	1.825	50	40	CDGB	
C=CCOC(=O)[C@@H]1CCC(=O)N1C(=O)C(Cl)Cl	5601032	GOMTXFLKUUWSLL-LURJTMIESA-N	280.107	1.037	50	40	CDGB	
COc1cc(/C=C(/C#N)C(=O)N(C)C)cc(OC)c1O	59333832	QBQXEFKPIKHIGK-YHYXMXQVSA-N	276.292	1.405	50	40	CDGB	
Cc1c(/C=N/NC(=O)c2cccc(O)c2)cc(C#N)n1C	3437876	TWMSALJYEQJQAU-RQZCQDPDSA-N	282.303	1.675	50	40	CDGB	
O=C(Cc1cccs1)NNC(=O)c1ccncc1	12975264	BVEXEYZVDLQLMC-UHFFFAOYSA-N	261.306	1.147	50	40	CDGB	
CCC(=O)NNC(=S)Nc1ccc2c(c1)OCCO2	6388760	WAMLXTCWFVAZHG-UHFFFAOYSA-N	281.337	1.185	50	40	CDGB	
COc1ccc(CC(=O)NNC(=O)c2ccccn2)cc1	4681337	ZOHJPRDYWWCFSO-UHFFFAOYSA-N	285.303	1.094	50	40	CDGB	
O=C(CCC(=O)Nc1ccccc1)N/N=C/c1ccc[nH]1	4691549	PKKKBCMYQUXGQS-GZTJUZNOSA-N	284.319	1.884	50	40	CDGB	
NNC(=O)C1CCN(C(=O)c2cccc(Cl)c2)CC1	66057425	VNPVHZFOIYYOMR-UHFFFAOYSA-N	281.743	1.182	50	40	CDGB	
CS(=O)(=O)[C@@H](Br)[C@@H](O)c1cccc(N)c1	96519023	PVIWTMOLWLNAGC-DTWKUNHWSA-N	294.170	1.068	50	40	CDGB	
Cc1nnsc1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1	5724609	CEWYFQYMPLYQAL-WUXMJOGZSA-N	291.292	1.519	50	40	CDGB	
C[C@@H](Cl)C(=O)Nc1cccc(C(=O)Nn2cnnc2)c1	14405925	PBGTXXVCAHNCBP-MRVPVSSYSA-N	293.714	1.228	50	40	CDGB	
CNC(=O)/C(C#N)=C/c1cn(CC(=O)OC)c2ccccc12	379207	POEBHSVQPYCOKW-YRNVUSSQSA-N	297.314	1.467	50	40	CDGB	
CO[C@H](C(=O)N/N=C/c1ccncc1)c1ccccc1	567170	MMUHTAYSSMZQBX-MPMPPSQCSA-N	269.304	1.919	50	40	CDGB	
CNC(=O)Oc1c([N+](=O)[O-])cc([N+](=O)[O-])c2c1C=CC2	1661157	QMMVGGICGFKJGC-UHFFFAOYSA-N	279.208	1.791	50	40	CDGB	
NNC(=O)c1nn(-c2ccccc2C(F)(F)F)cc1O	2650742	IVMVFQXFYMNZII-UHFFFAOYSA-N	286.213	1.200	50	40	CDGB	
CCCC(=O)NNC(=S)Nc1ccc(OC)cc1OC	6389111	DEFFHDJJVULRHM-UHFFFAOYSA-N	297.380	1.822	50	40	CDGB	
CCc1ccc(O[C@H](C)C(=O)NNC(=S)NC)cc1	6489941	FYXCGUORBKIHBJ-SECBINFHSA-N	281.381	1.141	50	40	CDGB	
CC(C)(C)c1ccc2c(c1)O[C@@H](C(=O)NN)CO2	4549014	HGXARPJBJHGIBM-LLVKDONJSA-N	250.298	1.114	50	40	CDGB	
Cc1[nH]c2ccccc2c1/C=C(/C#N)C(=O)NC(N)=O	409235555	CCSOUVJXNLJPBF-TWGQIWQCSA-N	268.276	1.578	50	40	CDGB	
CC(C)Oc1ccc(-n2cccc2C(=O)NN)cc1	223737967	HOLYKFQAAZBTTE-UHFFFAOYSA-N	259.309	1.868	50	40	CDGB	
CCNC(=O)NNC(=O)c1cccc(C(F)(F)F)c1	49166146	MJWNYHHDBVWACQ-UHFFFAOYSA-N	275.230	1.669	50	40	CDGB	
CSc1ncccc1C(=O)NNC(=O)c1ccccc1	515925	VYSXCDGVNOFTHF-UHFFFAOYSA-N	287.344	1.878	50	40	CDGB	
CCn1c(=O)oc2cc(NC(=O)CCl)ccc21	4383813	MOXIZUOIEDHYCB-UHFFFAOYSA-N	254.673	1.792	50	40	CDGB	
Cn1c(=O)n(C)c2cc(NC(=O)CCl)ccc21	818978	PHEYITKTECGDDX-UHFFFAOYSA-N	253.689	1.054	50	40	CDGB	
Cc1cc(C)c(S(=O)(=O)NNC(=O)C(C)C)c(C)c1	10109423	BFTXTMWVCDUICN-UHFFFAOYSA-N	284.381	1.577	50	40	CDGB	
O=C1NCc2ccccc2C[C@H]1I	26898898	RGGXJVKRVLPVJF-SECBINFHSA-N	287.100	1.663	50	40	CDGB	
CC[C@H](C)Oc1ccc(/C=C/C(=O)NN)cc1OC	216884019	ZHFCCZWGHSCAIW-PCGIRMHASA-N	264.325	1.876	50	40	CDGB	
C[C@@H](Nc1ncc(C(F)(F)F)cc1Cl)C(=O)NN	72120020	DGDYTSHMBWWBOX-SCSAIBSYSA-N	282.653	1.544	50	40	CDGB	
C=CCNc1nnc2n1C[C@@H](CBr)S2	45951900	KPTOOUIWIVMABG-ZCFIWIBFSA-N	275.175	1.745	50	40	CDGB	
Cc1cccc2c1N(CCBr)C(=O)C2=O	5234398	BIGONIUYFFHINX-UHFFFAOYSA-N	268.110	1.919	50	40	CDGB	
N#CC1=C(N2CCOCC2)N[C@@H]2CCCC[C@@H]2[C@@H]1C#N	78550034	MEQGGQOOMMXKIS-MBNYWOFBSA-N	272.352	1.356	50	40	CDGB	
COc1cc(/C=C(/C#N)C(N)=O)cc(Cl)c1OC	33404914	UGYMTEKKRVSRBB-BAQGIRSFSA-N	266.684	1.749	50	40	CDGB	
CC1(C)C[C@]2(C[C@H](CBr)OC2=O)C(=O)O1	1409899	ZMUXXCGJGBEFQI-LDWIPMOCSA-N	277.114	1.409	50	40	CDGB	
CCOC(=O)CSc1nnc(NC(=O)CCl)s1	35573688	PYTIWTBSHNTBOP-UHFFFAOYSA-N	295.773	1.371	50	40	CDGB	
C/C(=N/NC(=O)c1cccc(O)c1)c1cc(O)ccc1O	4548161	LPNDLWDTKFRRKL-SXGWCWSVSA-N	286.287	1.957	50	40	CDGB	
C/C(=N\NC(=O)Cn1nnc2ccccc21)c1ccccc1	16890249	ODJWOLACSMVOKV-SFQUDFHCSA-N	293.330	1.972	50	40	CDGB	
Cc1cc(C=O)c(C)n1Cc1ccc(C(=O)NN)o1	226032712	XSFXUNXSCZSCRP-UHFFFAOYSA-N	261.281	1.162	50	40	CDGB	
C[C@H](C(=O)NN)S(=O)(=O)c1ccc(Cl)cc1Cl	95929493	RMPQSYCWXFZZKI-RXMQYKEDSA-N	297.163	1.146	50	40	CDGB	
CCN(CC)c1ccc(/C=N/NC(=O)CC#N)c(O)c1	5174122	VRFDYMOYGDMMJY-MHWRWJLKSA-N	274.324	1.602	50	40	CDGB	
O=C1OC(=O)c2cc(I)ccc21	59101965	HAXOVWANMPEGGM-UHFFFAOYSA-N	274.013	1.602	50	40	CDGB	
COc1ccc(C(=C(C#N)C#N)N2CCOCC2)cc1	34172011	GOQIICAWAHZBOQ-UHFFFAOYSA-N	269.304	1.786	50	40	CDGB	
CCCCNC(=O)NNC(=O)[C@@]1(C)CC1(Cl)Cl	2761431	VTRYUVVMNIHFKS-SECBINFHSA-N	282.171	1.701	50	40	CDGB	
CC(C)CCOc1ccccc1C(=O)NCCC(=O)NN	3068394	NOUAQJVJGSWXPD-UHFFFAOYSA-N	293.367	1.221	50	40	CDGB	
Cc1cc(C)cc(NC(=S)NNC(=O)[C@@H]2CCCO2)c1	44077058	RSTBGWGTJPHFFB-LBPRGKRZSA-N	293.392	1.800	50	40	CDGB	
CN(CC(=O)Nc1ccc(F)cc1)C(=O)CCl	2643699	WWQVEMAMGRKNSL-UHFFFAOYSA-N	258.680	1.461	50	40	CDGB	
COc1cc(C(=O)NN)ccc1OCCC(C)C	2650765	PAFTXTWDMVEPBK-UHFFFAOYSA-N	252.314	1.724	50	40	CDGB	
NNC(=O)c1nc(N)sc1-c1ccc(Cl)cc1	3883636	FZWVZIWQCPTUQD-UHFFFAOYSA-N	268.729	1.649	50	40	CDGB	
CC1(CC(=O)NN=C2CCCCCC2)OCCO1	408862238	DSAQZCIAHLXCDA-UHFFFAOYSA-N	254.330	1.966	50	40	CDGB	
C[C@H](NC(=O)CCl)[C@H](c1ccccc1)N1CCOCC1	20268530	RZKONKLIGXYUSL-SWLSCSKDSA-N	296.798	1.803	50	40	CDGB	in-vitro
COC(=O)NNC(=S)Nc1ccc(Cl)cc1	6640184	GAJKAMQZJNKKFW-UHFFFAOYSA-N	259.718	1.897	50	40	CDGB	
CC(C)(C)NC(=S)NNC(=O)c1ccccc1F	6824123	ZASBVXDLRKQXNM-UHFFFAOYSA-N	269.345	1.733	50	40	CDGB	
Cc1ccc(CC(=O)NNC(=O)Cc2ccccc2)cc1	12941073	VMGMOBKXPGGVKP-UHFFFAOYSA-N	282.343	1.928	50	40	CDGB	
CCOC(=O)/C(C#N)=C1\C(=O)Nc2ccc(C)cc21	33841535	MQDCHZBALFCDBM-BENRWUELSA-N	256.261	1.787	50	40	CDGB	
CN(C(=O)OC(C)(C)C)[C@@H]1CCN(C(=O)CCl)C1	79408704	BDCJZHQJLBVLAX-SECBINFHSA-N	276.764	1.693	50	40	CDGB	
CN(C)c1ccc(N2C[C@H](C(=O)Cl)CC2=O)cc1	45952813	OGEXCVNZPUKTDC-SECBINFHSA-N	266.728	1.871	50	40	CDGB	
COc1ccc2c(c1)N(CC(=O)NN)C(C)(C)C[C@H]2C	260625108	ZLLLMFKHHTXYON-SNVBAGLBSA-N	277.368	1.777	50	40	CDGB	
O=C(Cc1cccnc1)N/N=C/c1ccc([N+](=O)[O-])o1	137848	JTVPKMJNFHSYKC-RIYZIHGNSA-N	274.236	1.276	50	40	CDGB	
COc1ccccc1NCC(=O)N/N=C/c1ccc[nH]1	116410	WFKLIOLGKGNCPX-RQZCQDPDSA-N	272.308	1.586	50	40	CDGB	
O=C(COc1ccccc1)NNC(=O)C1[C@H]2CCCC[C@H]12	342997	XOVLQNPEGBMYOO-STQMWFEESA-N	288.347	1.649	50	40	CDGB	
C[C@H]1C[C@H]1C(=O)NNC(=O)CN1CCCc2ccccc21	12527077	KCKKZEAYURGQPA-WCQYABFASA-N	287.363	1.243	50	40	CDGB	
C=CCNC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1	2682614	ZKTXCEFQAHILFI-JLHYYAGUSA-N	255.321	1.962	50	40	CDGB	
CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)NN	4690495	NMCLPGVGDPDRBD-SNVBAGLBSA-N	269.732	1.084	50	40	CDGB	
O=C(CCn1cnc([N+](=O)[O-])n1)NN=C1CCCCCC1	6830016	RJBYYKZETKCSHD-UHFFFAOYSA-N	294.315	1.403	50	40	CDGB	
C[C@H]1C[C@H]1C(=O)NNC(=O)c1cccc2cccnc12	95957205	OIHSSCCYNPDWJP-JOYOIKCWSA-N	269.304	1.652	50	40	CDGB	
CC1=C(C#N)C(=O)N(Cc2ccccc2)C(=O)/C1=C\N	35183211	IAFGRCFTVVKRQC-GHXNOFRVSA-N	267.288	1.238	50	40	CDGB	
O=C(N/N=C\c1ccccc1Cl)c1cnccn1	30732547	LNDUTWUPFXCQDD-APSNUPSMSA-N	260.684	1.894	50	40	CDGB	
Cc1nc(CSCC(=O)NNc2ccc(F)cc2)no1	45080580	IYJAERXHIRLHPO-UHFFFAOYSA-N	296.327	1.894	50	40	CDGB	
CS(=O)(=O)c1ncc(CCl)n1C[C@H]1CCCO1	47219296	OSUBWKCEQHUEEU-SECBINFHSA-N	278.761	1.204	50	40	CDGB	
OB(O)c1ccc(C(F)F)c(OC(F)(F)F)c1	585673004	YTMMXERHUJSGKV-UHFFFAOYSA-N	255.935	1.203	50	40	CDGB	
CN1C(=O)/C(=N\NC(=O)c2ccc(N)cc2)c2ccccc21	5687850	SUQKCMSQVODZEH-JXAWBTAJSA-N	294.314	1.379	50	40	CDGB	
Cc1ccc(OCC(=O)NNC(=O)[C@H]2CC=CCC2)cc1	5746116	OSTMZCXXBQQRSR-ZDUSSCGKSA-N	288.347	1.878	50	40	CDGB	
CN(c1ccc([N+](=O)[O-])cc1C(=O)NN)C1CCCCC1	226302646	KVRAVXKGYGNHAT-UHFFFAOYSA-N	292.339	1.967	50	40	CDGB	
COc1ccc(/C=N\NC(=O)c2cnccn2)cc1OC	100306151	ZCIXNTFNLPMKCJ-IUXPMGMMSA-N	286.291	1.258	50	40	CDGB	
CC(C)NC(=O)CC(=O)N/N=C/c1ccc(N(C)C)cc1	59515326	GDGFQSPOVPVMCY-MHWRWJLKSA-N	290.367	1.117	50	40	CDGB	
N#CC(C(=O)C[n+]1ccccc1)=C1Nc2ccccc2N1	6017181	YLLPQKVTUFNPQR-UHFFFAOYSA-O	277.307	1.816	50	40	CDGB	
CO[C@@H](C(=O)NNC(=O)C(C)(C)C)c1ccccc1	4551391	KJLWWJCYNOMJPC-LLVKDONJSA-N	264.325	1.568	50	40	CDGB	
Cc1occc1C(=O)NNC(=O)c1cccc(N(C)C)c1	5636029	UAEOFUGPYYNNNB-UHFFFAOYSA-N	287.319	1.729	50	40	CDGB	
NNC(=O)c1cccc(-c2nc3ccccc3[nH]2)c1	226235310	DJHXLXHHKBLGQC-UHFFFAOYSA-N	252.277	1.833	50	40	CDGB	
CC(C)C[C@H]([C@@H](B(O)O)C(C)C)N1CCOCC1	195760860	BVXSZSRGASLBGY-OLZOCXBDSA-N	257.183	1.232	50	40	CDGB	
CC(C)Nc1ncnc2sc(C(=O)NN)cc12	223464414	KPGNHWIGRWVMDA-UHFFFAOYSA-N	251.315	1.115	50	40	CDGB	
O=C(N/N=C/c1cccc(O)c1)[C@@H](O)c1ccccc1	50428	ZRUFBIGCWGMYEU-KNGSKEOJSA-N	270.288	1.576	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)CC(=O)NC(C)C)cc1	3057794	SWYVWYDALFBLTG-OQLLNIDSSA-N	261.325	1.360	50	40	CDGB	
NC(=S)N/N=C(\CCl)CC(=O)Nc1ccccc1	6241007	GEPIVSVMBKBEGR-DHDCSXOGSA-N	284.772	1.443	50	40	CDGB	
Cc1nc2ccccn2c1C(=O)NN=C1CCN(C)CC1	57375781	FWAPLTHUCJYEHF-UHFFFAOYSA-N	285.351	1.454	50	40	CDGB	
C=CCNC(=O)/C(C#N)=C\c1ccccc1[N+](=O)[O-]	6054155	XXUXTMSTUXVEOG-FLIBITNWSA-N	257.249	1.804	50	40	CDGB	
Cc1nccn1CC(=O)N/N=C/c1ccc(N(C)C)cc1	13804509	KTLFEUVDZHOXNW-LICLKQGHSA-N	285.351	1.408	50	40	CDGB	
NC(=O)N/N=C1\CCCC[C@@H]1c1cc(C(=O)O)ccn1	5206008	UQHFIJNPLBMVMV-RKMZRFOKSA-N	276.296	1.462	50	40	CDGB	
CCOc1ccc(Br)cc1C(=O)NN	113703760	RFQYKKPUBLZTBW-UHFFFAOYSA-N	259.103	1.451	50	40	CDGB	
Cc1ccc(OCC(=O)NNC(=O)c2ccccn2)cc1	4674759	QJVBPJFNLDNXTI-UHFFFAOYSA-N	285.303	1.230	50	40	CDGB	
C/C(=N\NC(N)=O)[C@@H]1C[C@H](Cc2ccccc2)C(=O)O1	4837495	HAFDDQYLSPSKDI-STQKSKDHSA-N	275.308	1.205	50	40	CDGB	
C[C@@H]1C[C@@H]1C(=O)NNC(=O)COc1ccccc1Cl	17199721	RNQKCNPIVYFNLA-BDAKNGLRSA-N	282.727	1.522	50	40	CDGB	
CCS(=O)(=O)[C@@H](Cl)[C@H](O)c1ccc(F)cc1	96518949	DAOZXNLUWDNKRN-NXEZZACHSA-N	266.721	1.859	50	40	CDGB	
CC(=O)Oc1ccc(/C=N/NC(=O)c2ccncc2)cc1	5858442	SCHDCQQKEVANRH-LICLKQGHSA-N	283.287	1.771	50	40	CDGB	
Cn1ccc(C(=O)N/N=C/c2ccccc2[N+](=O)[O-])n1	247293	JXWAMOGWHDEMDG-MDWZMJQESA-N	273.252	1.092	50	40	CDGB	
C[C@]12CC[C@H](C(=O)C1=O)[C@@]2(C)CI	3865944	ZPBSWQHYGYNOFZ-WHFVKQHSSA-N	292.116	1.996	50	40	CDGB	
CN(N=O)C(=O)c1ccccc1C(=O)N(C)N=O	4808186	GOOMUPCAOADBSA-UHFFFAOYSA-N	250.214	1.193	50	40	CDGB	
O=C(CCl)OCn1ncc(Cl)c(Cl)c1=O	1390453	UUNDRDMVBBFWSX-UHFFFAOYSA-N	271.487	1.290	50	40	CDGB	
COC(=O)NNC(=O)Nc1ccc2c(c1)OCCCO2	48475152	JZLMKOWWWHCDCO-UHFFFAOYSA-N	281.268	1.240	50	40	CDGB	
CN(C)c1ccc(N/C=C(\C#N)c2nnn[nH]2)cc1	5585912	MXMPTJXXGXPLOD-CMDGGOBGSA-N	255.285	1.242	50	40	CDGB	
CNC(=S)NNC(=O)[C@H](C)Oc1cc(C)cc(C)c1	8301093	UIXFXAMAUBUSRJ-JTQLQIEISA-N	281.381	1.196	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)CNC2CCCCC2)o1	409382181	YWEUUWSLYPFFGS-CXUHLZMHSA-N	263.341	1.960	50	40	CDGB	
N#C[C@@H](C(=O)N/N=C/c1ccc[nH]1)c1ccccc1	409194802	MPUYJYULLRTEKL-VGSSETLESA-N	252.277	1.772	50	40	CDGB	
COc1ccccc1/C=N/NC(=O)CC1(C)OCCO1	408764500	IZXJOMDWBMMOAT-XNTDXEJSSA-N	278.308	1.298	50	40	CDGB	
NNC(=O)CC1CCN(Cc2ccc(Cl)cc2)CC1	15423853	LHBVMFMTPQJOFE-UHFFFAOYSA-N	281.787	1.932	50	40	CDGB	
OB(O)c1ccc(C(F)(F)C(F)(F)C(F)(F)F)nc1	201458789	HIJFUFWAXICJSQ-UHFFFAOYSA-N	290.931	1.051	50	40	CDGB	
O=C(Cc1cccs1)NNC(=O)c1ccc(F)cc1	256196	KLZLBMYBZOXHOF-UHFFFAOYSA-N	278.308	1.891	50	40	CDGB	
COC(=O)[C@H](Cl)CSC[C@@H](Cl)C(=O)OC	1565694	SMICEOLLGMHCDW-PHDIDXHHSA-N	275.153	1.280	50	40	CDGB	
Cc1nccn1CC(=O)N/N=C/c1ccc(O)cc1	1278699	WIJIPMXCPALZTL-OVCLIPMQSA-N	258.281	1.047	50	40	CDGB	
COCCNC(=O)/C(C#N)=C/c1c[nH]c2ccc(OC)cc12	44891707	IDXSORQLLHDRJE-YRNVUSSQSA-N	299.330	1.846	50	40	CDGB	
CCCC(=O)NNC(=S)NCCc1ccccc1	6397309	GWWXEUWBWCJLIS-UHFFFAOYSA-N	265.382	1.525	50	40	CDGB	
NNC(=O)c1ccc(Br)cc1Br	73638099	XOAHTOQIWOEHLK-UHFFFAOYSA-N	293.946	1.815	50	40	CDGB	
C[C@H]1CCCC[C@H]1n1c(N)c(C(=O)CCl)c(=O)[nH]c1=O	72415068	CXROSKHIPWMNDS-JGVFFNPUSA-N	299.758	1.292	50	40	CDGB	
O=C(Cn1cc([N+](=O)[O-])cn1)N/N=C/c1ccc(F)s1	252483151	DWDIVCMTFGMKDN-UUILKARUSA-N	297.271	1.142	50	40	CDGB	
CC(=O)NNc1ncnc2c1cnn2-c1ccc(F)cc1	20662092	SAHODOVDTYTMNY-UHFFFAOYSA-N	286.270	1.418	50	40	CDGB	
CS(=O)(=O)c1cccc(OCCBr)c1	37369657	XASPJOZLITVABW-UHFFFAOYSA-N	279.155	1.864	50	40	CDGB	in-vitro
Cc1cc(Br)ccc1OCC(=O)NN	588424	QIACGDFROGEXQD-UHFFFAOYSA-N	259.103	1.126	50	40	CDGB	
O=C(NCCCl)NNc1ccccc1[N+](=O)[O-]	4935194	NRRWLKGPPVANDM-UHFFFAOYSA-N	258.665	1.460	50	40	CDGB	
COc1ccc(NC(=O)/C(C#N)=C/c2cn(C)nc2C)cn1	61719108	KVWNZNVDYAGHFP-IZZDOVSWSA-N	297.318	1.678	50	40	CDGB	
O=C(CN1CCCCC1)N/N=C/c1ccc(F)cc1	20247951	BKVBGMFDFXWEIW-MHWRWJLKSA-N	263.316	1.762	50	40	CDGB	
O=C1OC[C@@H](Br)C=C1Br	136946202	JDISJGGRGCJYPN-VKHMYHEASA-N	255.893	1.586	50	40	CDGB	
Cn1cccc1/C=N/NC(=O)c1cc(C(C)(C)C)n[nH]1	37748	NPHUQNVUNPOXOW-OQLLNIDSSA-N	273.340	1.810	50	40	CDGB	
O=C(O)c1cccnc1C(=O)NNCc1ccccc1	16480170	ZQTNDIGRMZXWCJ-UHFFFAOYSA-N	271.276	1.214	50	40	CDGB	
CN(C)c1ccc(/C=N/NC(=O)C(=O)NC(C)(C)C)cc1	5260890	KPFFELDAHCDSNS-MHWRWJLKSA-N	290.367	1.117	50	40	CDGB	
CCC(CC)C(=O)NNC(=O)[C@H]1COc2ccccc2O1	40159693	ASXDYDYCPHFGBJ-CYBMUJFWSA-N	292.335	1.410	50	40	CDGB	
Cc1nn(C)cc1/C=N/NC(=O)CSc1ccccn1	547942	HCDGAAIJUMNFJM-VIZOYTHASA-N	289.364	1.366	50	40	CDGB	
CC[C@@H](C)NC(=O)C(=O)N/N=C/c1ccc(Cl)cc1	7782179	MCJJEPQSBWZVDB-KOLYXTFFSA-N	281.743	1.705	50	40	CDGB	
CCO/N=C1/CCCC[C@@H]1SS(=O)(=O)O	8637776	CMJPXWOSCUIKMG-FZGDARCMSA-N	253.345	1.858	50	40	CDGB	
COc1ccc(/C=N/NC(=O)CC2(C)OCCCO2)cc1	59366737	CGCPRILASATJRM-LFIBNONCSA-N	292.335	1.689	50	40	CDGB	
CCN(CC)c1ccc(C(=O)NN)cc1[N+](=O)[O-]	22124545	VSZNHCAJADWQLK-UHFFFAOYSA-N	252.274	1.045	50	40	CDGB	
Cc1ccccc1/C=C(\C#N)C(=O)N1CCOCC1	253449263	VVJRINICVSNKDV-GXDHUFHOSA-N	256.305	1.761	50	40	CDGB	
C[C@H](Oc1ccccc1)C(=O)NNC(=O)c1ccccn1	195392	VBWUYAMDLKHAMK-NSHDSACASA-N	285.303	1.310	50	40	CDGB	
CC(=O)NNC(=O)C(O)(c1ccccc1)c1ccccc1	333942	NYZCZNVKFZYERK-UHFFFAOYSA-N	284.315	1.090	50	40	CDGB	
COC(=O)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1	3178696	YDRXUCIYHMUOMD-LICLKQGHSA-N	298.298	1.943	50	40	CDGB	
CN(C)P(=O)(NCc1cn2ccsc2n1)N(C)C	103439998	JWUPNRKDDYBFQR-UHFFFAOYSA-N	287.329	1.717	50	40	CDGB	
CC(=O)NNC(=S)Nc1ccc(F)c(Cl)c1	6317924	VEOMNWVIEGXVOW-UHFFFAOYSA-N	261.709	1.817	50	40	CDGB	
O=C(N/N=C1\C[C@@H]2C=CC[C@H]12)c1ccc(O)cc1O	16989747	JRFBUPINQCLEIQ-GDOLCJQSSA-N	258.277	1.780	50	40	CDGB	
Cc1cc(C)n(CC(=O)N/N=C2/C[C@H]3C=CC[C@@H]23)n1	138567885	OBBLDINCVVWNCZ-UTBUBNTNSA-N	258.325	1.568	50	40	CDGB	
C=CCNC(=O)C(=O)N/N=C/c1ccc(SC)cc1	5721354	OZTKEGPWEGFHKA-OQLLNIDSSA-N	277.349	1.161	50	40	CDGB	
COc1cccc(/C=N\NC(=O)c2ccc(C)nc2)c1O	30803095	XLISTKHMJNHDKR-MFOYZWKCSA-N	285.303	1.868	50	40	CDGB	
COC(=O)N/N=C\c1ccc(OC(F)F)c(OC)c1	32573676	IRWQYXJPUVYUIP-NSIKDUERSA-N	274.223	1.987	50	40	CDGB	
COc1cccc(/C=N/NC(=O)Cn2nc(C)cc2C)c1	370238	IPGFGSLNDDSVIN-CXUHLZMHSA-N	286.335	1.659	50	40	CDGB	
O=C(Cc1ccccc1)NNC(=O)c1ccccc1	583985	AVGKXAIHJOWKRF-UHFFFAOYSA-N	254.289	1.690	50	40	CDGB	
C[C@@H]1Oc2ccccc2C=C1/C=N/NC(=O)[C@@H]1CCCN1	1860778	REXNCEXFJPXAAC-XQZYTELBSA-N	285.347	1.705	50	40	CDGB	
N#CCC(=O)N/N=C/c1ccc(OCC(=O)O)c(Cl)c1	59249900	VVZDXNRCEGSTOI-GIDUJCDVSA-N	295.682	1.167	50	40	CDGB	
Cn1nnc([C@@H](Br)CBr)n1	2322699	HRNHJZASWUKFFQ-VKHMYHEASA-N	269.928	1.041	50	40	CDGB	
CCOC(=O)NNC(=O)c1cc2c(cc1O)CCCC2	49179995	KIRGTMMHLWQJMT-UHFFFAOYSA-N	278.308	1.662	50	40	CDGB	
O=C(NCc1ccccn1)C(=O)NN=C1CCCCC1	4048219	AEOCLAADIQEHNT-UHFFFAOYSA-N	274.324	1.134	50	40	CDGB	
Cn1cc(C(=O)NNC(=O)c2ccccn2)c2ccccc21	8144590	PYBXPRQWELGKSE-UHFFFAOYSA-N	294.314	1.648	50	40	CDGB	
CN(C)c1cccc(C(=O)NNC(=O)c2cccnc2)c1	17250735	BQYKQXNJCXMVRR-UHFFFAOYSA-N	284.319	1.222	50	40	CDGB	
COc1ccc(C(=O)N/N=C\c2ccc([N+](=O)[O-])o2)cc1	32138826	LYPPZYXXXNFNMF-ZSOIEALJSA-N	289.247	1.960	50	40	CDGB	
C[C@H](Br)C(=O)NC[C@@H](O)c1ccccc1F	95097914	KBNZQKMZGOWDCT-OIBJUYFYSA-N	290.132	1.759	50	40	CDGB	
C[C@@]1(OCc2ccccc2)OC(N)=C(C#N)C1=C(C#N)C#N	100240583	BTDLMULHNBULGQ-MRXNPFEDSA-N	292.298	1.987	50	40	CDGB	
Cn1ncc([N+](=O)[O-])c1C(=O)N/N=C/c1ccc(F)cc1	37143	UJPRCESKPAQDJH-MKMNVTDBSA-N	291.242	1.231	50	40	CDGB	
C[C@H]1CN[P@](=O)(N(CCCl)CCCl)O1	5081278	QOFSLGSIIWFEPT-JKYUHCHBSA-N	261.089	1.882	50	40	CDGB	
CCNC(=S)NNC(=O)c1csc(C)c1C	2760332	YGNLXJOWIHHEAH-UHFFFAOYSA-N	257.384	1.494	50	40	CDGB	
Cc1nccc(C(=O)N/N=c2/sc3ccccc3n2C)n1	103548140	JJCORKSDBIXZLO-NBVRZTHBSA-N	299.359	1.584	50	40	CDGB	
C/C(N)=C(\C#N)C(=O)COc1ccccc1[N+](=O)[O-]	105801462	OQKHPZCFBRODJR-HJWRWDBZSA-N	261.237	1.299	50	40	CDGB	
CC(=O)N[C@](C#N)(C(Cl)Cl)[C@@H]1CCCC1=O	101411778	KOCYJZVHEKDYNU-XCBNKYQSSA-N	263.124	1.558	50	40	CDGB	
C/C(=N\NC(=O)c1nc[nH]c1[N+](=O)[O-])c1ccc(F)cc1	16949447	WDMLAXVAQSTOKF-FRKPEAEDSA-N	291.242	1.611	50	40	CDGB	
CNC(=O)/C(C#N)=C/c1cc(C)n(C[C@@H]2CCCO2)c1C	45163700	QBKWELOUASGXQT-NHXNDTTKSA-N	287.363	1.937	50	40	CDGB	
CC1(C)[C@@]2(CO)CC[C@@]1(C(=O)O)[C@H]2Br	252485893	BUENEWIZQLXVKL-QUNWWBBNSA-N	263.131	1.633	50	40	CDGB	
O=C1NCCC[C@H]1C(=O)N/N=C/c1cccc(Cl)c1	552838	UNJXFXGKEHABCN-FNQVVVRFSA-N	279.727	1.316	50	40	CDGB	
O=C(N/N=C/c1ccccc1)c1[nH]ncc1Br	13545212	HGHXQEAQLCPUAU-AWNIVKPZSA-N	293.124	1.936	50	40	CDGB	
C/C(N)=C(\C#N)C(=O)COC(=O)CCC1CCCC1	102356359	AKHWRUKHYBCMRX-BENRWUELSA-N	264.325	1.825	50	40	CDGB	
Cc1cc(C(N)=O)cc(C)c1C(=O)OCCCl	1680727	AWYBIWQPYACHKR-UHFFFAOYSA-N	255.701	1.798	50	40	CDGB	
C/C(N)=C(\C#N)C(=O)COC(=O)c1ccc(Cl)c(N)c1	104555165	XKETWKKHJUKFQH-CLFYSBASSA-N	293.710	1.404	50	40	CDGB	
CC(=O)OCC1=C(C)[C@@H]2[C@@H]1[C@@H]1C=C[C@@H]2[C@H]2C(=O)OC(=O)[C@H]12	101045088	VPXMMTSODBQIDG-RJWUENCLSA-N	288.299	1.244	50	40	CDGB	
CC1(C)[C@@]2(C(=O)NN)CC[C@@]1(C)c1nc3ccccc3nc12	100926160	ZVLYLCHVRFKMMC-IRXDYDNUSA-N	296.374	1.949	50	40	CDGB	
O=S(=O)(O)CCCCI	38490587	NSZCLALXKDTAPE-UHFFFAOYSA-N	264.084	1.089	50	40	CDGB	
O=C(Cc1ccc(O)cc1)N/N=C/c1ccc(C(=O)O)cc1	13331862	GOHIHKMMSKNEBI-LICLKQGHSA-N	298.298	1.783	50	40	CDGB	
CNC(=S)NNC(=O)[C@@H](C)Oc1ccc(C(C)C)cc1	6390410	HYICAGDPGZKPBI-SNVBAGLBSA-N	295.408	1.702	50	40	CDGB	
CC[C@H](C)n1c(CCl)cnc1S(C)(=O)=O	47219300	RLBLMGPYRVVBHM-ZETCQYMHSA-N	250.751	1.996	50	40	CDGB	
COc1cc(/C=C(/C#N)C(=O)N2CCOCC2)ccc1O	27562887	IGSSODBJKOHOFC-WQLSENKSSA-N	288.303	1.167	50	40	CDGB	
C[C@H](Br)C(=O)N(C)Cc1cnn(C)c1	96511371	XIGBKKWKDCPHNG-ZETCQYMHSA-N	260.135	1.162	50	40	CDGB	
C/C(CC(=O)Nc1ccc(C)c(C)c1)=N\NC(N)=O	5809966	ISYRZTPFFRZIFH-MHWRWJLKSA-N	262.313	1.676	50	40	CDGB	
COc1ccc([N+](=O)[O-])cc1C(=O)N/N=C/c1ccco1	8160276	NINIBVPDYAZHJB-RIYZIHGNSA-N	289.247	1.960	50	40	CDGB	
C=CCNC(=O)C/C(C)=N/NC(=O)c1cccc(C)c1O	4420363	ICYGRHUFBPHPQW-GZTJUZNOSA-N	289.335	1.499	50	40	CDGB	
COC(=O)N/N=C1/C(=O)Nc2ccc(C(C)C)cc21	6459502	QFXPFPDYJKNIBE-UHFFFAOYSA-N	261.281	1.822	50	40	CDGB	
CCOC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nn1	1889038141	UCQZNTTXCQXOHV-DHZHZOJOSA-N	268.276	1.737	50	40	CDGB	
C[C@@H]1[C@H](Br)[C@H](Br)CS1(=O)=O	4832764	QFLJZRPVGIWQRX-WDCZJNDASA-N	291.992	1.330	50	40	CDGB	
CC(C)=NNC(=O)c1c(O)n(C)c2ccccc2c1=O	1242472	HATUOYGOIMGAHF-UHFFFAOYSA-N	273.292	1.370	50	40	CDGB	
Cc1ccc(C(=O)NNC(=O)c2ccc3c(c2)OCO3)cc1	6274078	WXYLFAVNTJAUHM-UHFFFAOYSA-N	298.298	1.799	50	40	CDGB	
O=C(CCl)Nc1cc(N2CCOCC2)ccc1[N+](=O)[O-]	4599864	NIKOVSZIUJYKJU-UHFFFAOYSA-N	299.714	1.609	50	40	CDGB	
C=CCNC(=S)NNC(=O)c1ccc(OCC)cc1	8578732	CRSUJTWCGQKAEK-UHFFFAOYSA-N	279.365	1.380	50	40	CDGB	
O=C(N/N=C/c1ccc2c(c1)OCCO2)c1ccccc1O	3035479	MVRJSULCGIYGRQ-LICLKQGHSA-N	298.298	1.927	50	40	CDGB	
O=C1O[C@@H]2C[C@H]3C[C@@H]2[C@H]1[C@@H]3C(=O)NNc1ccccc1	5352011	XJTFBOMJRVBXHR-GIVNFFOOSA-N	272.304	1.327	50	40	CDGB	
CC(C)(C)OC(=O)NCCNC(=O)[C@H](F)Br	953061115	CVXZBSHEIIQSCX-LURJTMIESA-N	299.140	1.318	50	40	CDGB	
NNC(=O)c1cccn1-c1ccc(F)cc1Cl	223732495	UVRRFLCFDSLNET-UHFFFAOYSA-N	253.664	1.873	50	40	CDGB	
COc1cc(OC)c(C(=O)CCl)c(O)c1OC	1684853	SGCKTGAQKXRWBL-UHFFFAOYSA-N	260.673	1.840	50	40	CDGB	
O=C(NN[C@@H]1/C(=N\O)[C@H]2CC[C@@H]1C2)c1ccccc1O	100964780	IVILXDGHXDZAIT-IJCKQFRWSA-N	275.308	1.255	50	40	CDGB	
CC(=O)Oc1c(C(=O)O)cc([N+](=O)[O-])c(C)c1C	100684280	DZBQNKIDVFQFEE-UHFFFAOYSA-N	253.210	1.835	50	40	CDGB	
O=C(NNC(=O)c1cccnc1O)c1ccc(Cl)cc1	12873590	JJJWRLBDXIHXBD-UHFFFAOYSA-N	291.694	1.515	50	40	CDGB	
Cc1nc2ccccn2c1C(=O)NNC(=O)C[C@@H]1C=CCC1	7810414	BKAIFCWXZJFIIO-GFCCVEGCSA-N	298.346	1.760	50	40	CDGB	
NNC(=O)c1cc(-c2cc(Cl)ccc2Cl)n[nH]1	35576344	AXDBCCJLQYBXQA-UHFFFAOYSA-N	271.107	1.987	50	40	CDGB	
CCCCNC(=O)C(=O)N/N=C/c1cccs1	409132948	YQERQLNFNMSQKE-MDWZMJQESA-N	253.327	1.115	50	40	CDGB	
O=C(CBr)Nc1ccc2c(c1)OCO2	41710177	IVJOWXFVTMVCIT-UHFFFAOYSA-N	258.071	1.749	50	40	CDGB	
COc1ccc([C@@H](O)[C@@H](Cl)S(C)(=O)=O)cc1	96518903	VJEWRYQMMOPHOE-ZJUUUORDSA-N	264.730	1.338	50	40	CDGB	
O=C(NNC(=O)[C@@H]1C[C@H]2CC[C@H]1C2)c1ccncc1	245226362	SXVFOTUNQMXIDO-ZMLRMANQSA-N	259.309	1.279	50	40	CDGB	
O=C(N/N=C/[C@H]1C[C@H]2CC[C@@H]1C2)c1cc(O)c(O)c(O)c1	5670219	KBNYJMWSFDNCDJ-DHSFQIOJSA-N	290.319	1.955	50	40	CDGB	
CCCCc1[nH]nc2c1[C@]1(CCO[C@H]1C)C(C#N)=C(N)O2	5870108	URPIVDYVDCLRAL-VFZGTOFNSA-N	288.351	1.885	50	40	CDGB	
C/C(=N/NC(N)=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O	4886809	HMVLBEQLADKGIS-NSIKDUERSA-N	290.235	1.094	50	40	CDGB	
O=C(NNC(=O)c1ccc[nH]1)c1ccc(OC(F)F)cc1	12568671	CICGEDSFRMOHOV-UHFFFAOYSA-N	295.245	1.691	50	40	CDGB	
Cc1cc(C)nc(NNC(=O)[C@H]2C[C@@H]2c2ccco2)n1	49398700	DNZNBYFNDOAHON-QWRGUYRKSA-N	272.308	1.933	50	40	CDGB	
CCCC(=O)NNC(=S)Nc1cc(OC)cc(OC)c1	6388955	MVXUKQCIDQTMNM-UHFFFAOYSA-N	297.380	1.822	50	40	CDGB	
CC(=O)NNC(=O)[C@@H](C)Oc1ccc2ccccc2c1	7649881	IXLYIUYCDSJCQX-SNVBAGLBSA-N	272.304	1.774	50	40	CDGB	
O=C(NC[C@@H]1CCCO1)N/N=C1/CCc2c(O)cccc21	84494323	RWTUSSMTISKTBO-PTDOCPKTSA-N	289.335	1.521	50	40	CDGB	
COCCCNC1=C(C#N)C(=O)NC2(CCCC2)S1	31760508	LRVMDTHKUMFNPC-UHFFFAOYSA-N	281.381	1.481	50	40	CDGB	
O=C(O)[C@@H](Br)CN1C(=O)c2ccccc2C1=O	335044	KDBHFOHTCIFMNU-QMMMGPOBSA-N	298.092	1.131	50	40	CDGB	
CC(=O)OCC1=C(C)[C@@H]2[C@@H]3C=C[C@H]([C@H]4C(=O)OC(=O)[C@H]34)[C@@H]12	101045104	VPXMMTSODBQIDG-QCUBABQUSA-N	288.299	1.244	50	40	CDGB	
C=CCc1cccc(/C=N\NC(=O)c2cnccn2)c1O	28349931	UPYPMFYDWGFQMS-NVMNQCDNSA-N	282.303	1.675	50	40	CDGB	
Cc1ccc(C)c(NC(=O)CN(C)C(=O)CCl)c1	2619098	XLDXUBLCQLMNIF-UHFFFAOYSA-N	268.744	1.939	50	40	CDGB	
COc1cccc(C(=O)N/N=C/c2cccn2C)c1	409102267	RKXDSQQUKSYXGB-XNTDXEJSSA-N	257.293	1.798	50	40	CDGB	
CC(C)(C)OC(=O)N1CC[C@H](CNC(=O)CCl)C1	79392445	QHSFAUZJTJNPSB-SECBINFHSA-N	276.764	1.598	50	40	CDGB	
COc1ccc(/C=N\NC(=O)c2cnccn2)cc1	31623499	WFEYHZSIMPCAHM-PXNMLYILSA-N	256.265	1.249	50	40	CDGB	
C[C@@H](Br)C(=O)NC[C@@H](O)c1ccc(F)cc1	95097927	ZGWOFTKYLQJRNC-GMSGAONNSA-N	290.132	1.759	50	40	CDGB	
O=C(NCc1ccccc1F)NNC(=O)c1ccccc1	40498171	RVBCBVCDEYXFPD-UHFFFAOYSA-N	287.294	1.970	50	40	CDGB	
COc1ccc(NC(=O)C(=O)NN=C(C)C)cc1Cl	4996867	IMJUGECUBVJXFT-UHFFFAOYSA-N	283.715	1.799	50	40	CDGB	
CCOc1ccccc1/C=N/NC(=O)CC(=O)NC(C)C	59435563	ORCSNNRDFVQOCC-MHWRWJLKSA-N	291.351	1.450	50	40	CDGB	
O=C(CCl)NC(=O)c1ccccc1Br	3345152	JMARHYIKZSUVLB-UHFFFAOYSA-N	276.517	1.944	50	40	CDGB	
C[C@@]12CC[C@@H](C(=O)C1=O)[C@@]2(C)CI	3865945	ZPBSWQHYGYNOFZ-WQGWLQIFSA-N	292.116	1.996	50	40	CDGB	
CC(C)NC(=O)/C(C#N)=C\c1ccc(OCC(=O)O)cc1	6887759	TVWPPLWIINRDFA-GHXNOFRVSA-N	288.303	1.582	50	40	CDGB	
Cc1cc(C)c2c(c1)/C(=N/NC(=O)c1ccccn1)C(=O)N2	6903321	ZQCLAXOTGQJBTO-UHFFFAOYSA-N	294.314	1.785	50	40	CDGB	
C/C=C/C=C/C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1	8198993	SQRBPTUHIDQBGT-CRBCFSCISA-N	275.264	1.488	50	40	CDGB	
COCCNC(=O)/C(C#N)=C/c1ccc(OC)cc1C	408802413	ZXMNJGZBGMHZAJ-UKTHLTGXSA-N	274.320	1.673	50	40	CDGB	
N#CC(=C=N)C1=C(C#N)C2(CCCCC2)C(C#N)=C(N)N1	136115631	WQLLMDWMGNSMKV-UHFFFAOYSA-N	278.319	1.710	50	40	CDGB	
COc1ccccc1NCC(=O)N/N=C/c1cccnc1	116436	ZZXGKSAGOALFNW-VCHYOVAHSA-N	284.319	1.652	50	40	CDGB	
O=C(NNC(=O)c1cccnc1O)c1cccc(Cl)c1	12979521	AYAYUFDIBUHITK-UHFFFAOYSA-N	291.694	1.515	50	40	CDGB	
CCOC(=O)[C@H](Cc1ccccc1)NC(=O)NCCCl	2144223	LTBLKYRYYAGMHF-LBPRGKRZSA-N	298.770	1.699	50	40	CDGB	
CCCOc1ccc(/C=N\NC(=O)c2ccn(C)n2)cc1	32573535	YHSIPZDTIQFOQQ-WJDWOHSUSA-N	286.335	1.973	50	40	CDGB	
O=C1C(Br)=CN=C[C@H]1Br	8672861	UNRVNAXWYRMETC-GSVOUGTGSA-N	252.893	1.640	50	40	CDGB	
CC(/C=N/Nc1ccc(C(=O)O)cc1)=N\NC(=O)CC#N	104192014	MYZPNMNTOPUKOS-BVXMOGEKSA-N	287.279	1.188	50	40	CDGB	
N#C[C@]1(O)CCCN(C(=O)OCc2ccccc2)C1	100638166	PBMRPELQBJLFNH-CQSZACIVSA-N	260.293	1.674	50	40	CDGB	
O=C(N/N=C/c1cccc(Cl)c1)C(=O)N1CCCC1	59515974	PJAGPSRQAJTHLK-OQLLNIDSSA-N	279.727	1.413	50	40	CDGB	
CCOC(=O)c1cnc2cc(C)nn2c1CCl	5673149	FDHRSXSCQOVZHT-UHFFFAOYSA-N	253.689	1.953	50	40	CDGB	
CC/C(=N\NC(=O)CC#N)c1ccc(OC)c(OC)c1	408719692	KCBNLRZEFFZGQO-LFIBNONCSA-N	275.308	1.848	50	40	CDGB	
COc1ccc(CC(=O)N/N=C\c2cccn2C)cc1	409106722	TWXHTPFINPTZNW-WJDWOHSUSA-N	271.320	1.727	50	40	CDGB	
COc1ccccc1NCC(=O)N/N=C\c1ccc(O)cc1	30802592	NMWMLDMUCZWASA-ZDLGFXPLSA-N	299.330	1.963	50	40	CDGB	
COC(=O)c1ccccc1-c1ccc(/C=N/NC(N)=O)o1	531117	YBHOYSRBPHMBQY-LZYBPNLTSA-N	287.275	1.735	50	40	CDGB	
CC[C@H](C)N(C(=O)CCl)[C@@H]1CCS(=O)(=O)C1	3369800	OYNIAFDLRPXDLT-DTWKUNHWSA-N	267.778	1.039	50	40	CDGB	
CC1(C)[C@@]2(C)CC[C@@]1(C(N)=O)[C@H](Br)C2=O	100748353	NXPBLXPMYYYVMM-DADVEIPYSA-N	274.158	1.631	50	40	CDGB	
CC(C)C(=O)NNC(=O)c1ccc(Br)cc1	9218430	WRAXSDXDBZYZOH-UHFFFAOYSA-N	285.141	1.866	50	40	CDGB	
CCc1ccc(OCC(=O)N/N=C/c2cnn(C)c2)cc1	4672086	JVXQSTXCAUHMHR-LZYBPNLTSA-N	286.335	1.512	50	40	CDGB	
O=C(NNC(=O)c1n[nH]c2ccccc12)c1ccc(F)cc1	8205462	TYEVBVFXGYQIGW-UHFFFAOYSA-N	298.277	1.777	50	40	CDGB	
CCOc1ccc(C(=O)NNC(=O)c2cccnc2)cc1	17268285	KJDFRQFZAUWQRQ-UHFFFAOYSA-N	285.303	1.555	50	40	CDGB	
O=C(CN1Cc2ccccc2C1)N/N=C/c1ccncc1	409201785	XZCKFZKSRRPZLO-GIJQJNRQSA-N	280.331	1.548	50	40	CDGB	
CC(C)(C)OC(=O)N1CC[C@@H](CNC(=O)CCl)C1	79392447	QHSFAUZJTJNPSB-VIFPVBQESA-N	276.764	1.598	50	40	CDGB	
O=C(NCc1ccco1)C(=O)N/N=C/c1cccs1	3082864	QPCDSDXPEBGCBP-RIYZIHGNSA-N	277.305	1.108	50	40	CDGB	
CCC[C@H]1C(C#N)(C#N)C(C#N)=C(N)[C@]1(C)C(C)=O	269261	IIIIOZNTOGBOQU-DGCLKSJQSA-N	256.309	1.782	50	40	CDGB	
CCC(=O)NNC(=O)CNc1cccc(Cl)c1	4907337	SQPKNDAQAHFSJQ-UHFFFAOYSA-N	255.705	1.309	50	40	CDGB	
CC(=O)OCC1=C(C)[C@H]2[C@@H]3C=C[C@@H]([C@@H]12)[C@H]1C(=O)OC(=O)[C@H]31	101045099	VPXMMTSODBQIDG-MQFSHEFBSA-N	288.299	1.244	50	40	CDGB	
COc1ccc(C(=O)NNC(=O)c2cccc(C)n2)cc1	12738273	ONWOXWCCSCSNAQ-UHFFFAOYSA-N	285.303	1.473	50	40	CDGB	
COC(=O)N/N=C1/C/C(=N\NC(=O)OC)c2ccccc21	17821985	QHCFRXZWHKEGQW-YCRUPXPOSA-N	290.279	1.211	50	40	CDGB	
COc1cc(Br)c(OC)c(C(=O)NN)c1	37389399	MTINSFIBFBKCHM-UHFFFAOYSA-N	275.102	1.070	50	40	CDGB	
NNC(=O)c1cnc2ccc(C(F)(F)F)cc2c1N	40175516	WDXOUPYQHARLBG-UHFFFAOYSA-N	270.214	1.439	50	40	CDGB	
C[C@H](NC(=O)NNc1cccc([N+](=O)[O-])c1)[C@H]1CCCO1	46971613	LKFOUZGYWZSAAO-JOYOIKCWSA-N	294.311	1.788	50	40	CDGB	
COc1cccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)c1	265056	LBJGIKQSUKVSMS-RIYZIHGNSA-N	289.247	1.960	50	40	CDGB	
O=C(N[C@H](C(=O)O)[C@@H](O)c1ccccc1)C(Cl)Cl	1679396	CGTZHLZMAVHUBS-YUMQZZPRSA-N	292.118	1.093	50	40	CDGB	
C/C(=N\NC(=O)COc1ccc([N+](=O)[O-])cc1)C1CC1	12362336	DIYJCJORQNLDTJ-NTEUORMPSA-N	277.280	1.876	50	40	CDGB	
COc1cccc(/C=N/NC(=O)CC(=O)NC(C)C)c1	5381024	TXUWVCWNUZKJOL-OQLLNIDSSA-N	277.324	1.060	50	40	CDGB	
CC(NNC(N)=O)=C1C(=O)CC(c2ccccc2)CC1=O	5377756	RVXWCAYKVRCUAE-UHFFFAOYSA-N	287.319	1.149	50	40	CDGB	
C=CCNC(=O)C(=O)N/N=C\c1c(F)cccc1Cl	59503196	YXNGPUPKBAEHKN-APSNUPSMSA-N	283.690	1.231	50	40	CDGB	
C[C@H](C(=O)NN)n1nc(C(F)(F)F)cc1C1CC1	2549598	JIJWRIMVAZWMRZ-RXMQYKEDSA-N	262.235	1.330	50	40	CDGB	
NNC(=O)c1ccc(Cl)c(I)c1	2580659	FHCOGDRNJWLTMG-UHFFFAOYSA-N	296.495	1.548	50	40	CDGB	
N#Cc1cccc(C(=O)NNC(=O)c2ccccc2)c1	3518715	BUJSRIJYCBGIBA-UHFFFAOYSA-N	265.272	1.633	50	40	CDGB	
CC(C)[C@@H](N)C(=O)N/N=C/c1ccc2nccnc2c1	5100109	HVEFZXOSHOZHJZ-NACCWKTGSA-N	271.324	1.063	50	40	CDGB	
CCN(CC)c1ncnc2c1ncn2CCCl	4600530	OCCSOJJCCAKVPK-UHFFFAOYSA-N	253.737	1.911	50	40	CDGB	
O=C(NNC(=O)C1CCCC1)c1cccc([N+](=O)[O-])c1	7608789	IGOBVGNOZRYUED-UHFFFAOYSA-N	277.280	1.546	50	40	CDGB	
CC(C)CC(=O)[C@@H](C[C@H](Cl)[N+](C)(C)C)C(=O)O	71404761	FDWKEUUDYNLJTN-MWLCHTKSSA-O	264.773	1.964	50	40	CDGB	
NC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCCCC1	4016894	FYWWFUHBDTWAGM-OQLLNIDSSA-N	291.311	1.587	50	40	CDGB	
COCCNC(=O)/C(C#N)=C/c1ccc(C(=O)O)cc1	3308444	GSDMRDMVGMYLKB-XYOKQWHBSA-N	274.276	1.054	50	40	CDGB	
O=C(NNC(=O)c1ccccc1[N+](=O)[O-])c1ccccn1	260212	PIBAUNUWYKCFCJ-UHFFFAOYSA-N	286.247	1.065	50	40	CDGB	
Cc1nc2ccc(NC(=O)NN(C)C)cc2nc1C	980358	UDYOZOWTVCYWOB-UHFFFAOYSA-N	259.313	1.845	50	40	CDGB	
Cc1cccc(C)c1NC(=O)CNC(=O)[C@@H](C)Cl	2651915	ODVCCMHXEFKDBY-SNVBAGLBSA-N	268.744	1.985	50	40	CDGB	
O=C(NNC(=S)NC[C@@H]1CCCO1)c1ccc(F)cc1	4672953	HUNZQVSHYNTEHE-NSHDSACASA-N	297.355	1.114	50	40	CDGB	
N#Cc1ccc(/C=N\NC(=O)c2ccccc2N)cc1	35229261	ZSFLIZNBDIHNSM-ZDLGFXPLSA-N	264.288	1.904	50	40	CDGB	
COc1ccc2c(c1)C(C)=CC(C)(C)N2CC(=O)NN	223824789	AORVCZNJDXTZDU-UHFFFAOYSA-N	275.352	1.687	50	40	CDGB	
C/C=C\C1=C(Cl)C(=O)[C@H](Cl)[C@]1(O)C(=O)OC	16953597	VFXXEEUGYINLKM-KTHPOANWSA-N	265.092	1.150	50	40	CDGB	
COCC(=O)N/N=C(\C)CC(=O)Nc1ccc(OC)cc1	5288201	QGQXJZPIQCTSKB-MHWRWJLKSA-N	293.323	1.162	50	40	CDGB	
CN(C)c1ccc(/C=N/NC(=O)c2ccn[nH]2)cc1	13192720	ZBSTTYHTRZMHPA-OQLLNIDSSA-N	257.297	1.240	50	40	CDGB	
N#CC1=C(N)N=C(S)[C@@H](C(N)=O)[C@@H]1c1ccccc1F	496373	YAAPJKWMAGHGGK-NXEZZACHSA-N	290.323	1.047	50	40	CDGB	
C[C@H](Oc1ccccc1)C(=O)NNC(=O)c1cccs1	198527	JJTKYLAEAMWEJS-JTQLQIEISA-N	290.344	1.977	50	40	CDGB	
O=C(CSc1ccccn1)N/N=C/c1ccccn1	545665	DFJAYNIDCKJHSA-CXUHLZMHSA-N	272.333	1.719	50	40	CDGB	
O=C(NNC(=O)[C@H]1CC=CC[C@H]1C(=O)O)c1ccccc1	2758400	ZWPNMZGRWCHVDS-NWDGAFQWSA-N	288.303	1.115	50	40	CDGB	
CCOC(=O)N/N=C/c1c(O)cc(OC)cc1OC	1712988	CIFSNFPYMYCJJL-NTUHNPAUSA-N	268.269	1.489	50	40	CDGB	
C[C@@H](NC(=O)CCl)[C@@H]1COc2ccccc2O1	4954545	SHBNTYGSPAHHFU-KCJUWKMLSA-N	255.701	1.570	50	40	CDGB	
N#C/C(C(=O)NCc1ccccc1)=C(/N)N1CCCC1	6575034	KRONJQRMILXFLK-BUHFOSPRSA-N	270.336	1.092	50	40	CDGB	
O=C(N/N=C/c1ccc(O)cc1)c1ccc2c(c1)OCCO2	1435154	KBBAHVVLCPULCC-LICLKQGHSA-N	298.298	1.927	50	40	CDGB	
Cn1cc(CO[C@H](CCl)CBr)cn1	110748294	PCYZDWLLXRXNMA-QMMMGPOBSA-N	267.554	1.939	50	40	CDGB	
CCOc1ccc(/C=N\NC(=O)Cn2ccnc2C)cc1	33322779	IKGXJHKXTLWVOZ-YVLHZVERSA-N	286.335	1.741	50	40	CDGB	
CN(C(=O)CCl)[C@H]1CCN(Cc2ccccc2)C1	79393670	UCIBVNSLZXPRDV-ZDUSSCGKSA-N	266.772	1.958	50	40	CDGB	
CCS(=O)(=O)[C@@H](Cl)[C@H](O)c1cccc(N)c1	96518941	NBUBNQMSNWUQBI-NXEZZACHSA-N	263.746	1.302	50	40	CDGB	
CC(C)(C)OC(=O)N1C[C@H](Br)[C@H](O)C1	75824183	JVRIILICSFSOJD-NKWVEPMBSA-N	266.135	1.362	50	40	CDGB	in-vitro
C[n+]1cccc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c1	175591	MSTNYRFTHAMDIV-LZYBPNLTSA-O	284.295	1.004	50	40	CDGB	
O=C(N/N=C/c1ccsc1)c1ccc(-n2cnnn2)cc1	8521139	AVXNEDWCNTYMSD-VGOFMYFVSA-N	298.331	1.488	50	40	CDGB	
Cc1cccc(NC(=O)CNC(=O)CCl)c1C	2725749	HNFPQMZVEUUVMA-UHFFFAOYSA-N	254.717	1.597	50	40	CDGB	
O=C(NNC(=O)[C@@H]1Cc2ccccc2O1)c1cccs1	29636444	VQCPKIMMORPUOD-NSHDSACASA-N	288.328	1.513	50	40	CDGB	
Cn1cc(C(=O)NNC(=O)c2ccco2)c2ccccc21	8139667	QTTAEYBBEXUWMT-UHFFFAOYSA-N	283.287	1.846	50	40	CDGB	
CN(C)c1ccc(/C=N\NC(=O)c2cccnc2)cc1	31669954	OUIUFGWOJCNQRW-YVLHZVERSA-N	268.320	1.912	50	40	CDGB	
Cc1ccc([C@H]2O[C@@]2(C#N)C(N)=C(C#N)C#N)cc1	66089399	HCMLPQSBBJAEGZ-KGLIPLIRSA-N	250.261	1.589	50	40	CDGB	
Cc1ccc2nc(C)cc(O[C@@H](C)C(=O)NN)c2c1	98087193	VIGYWKIQVSNUCY-JTQLQIEISA-N	259.309	1.609	50	40	CDGB	
CC(C)Oc1nccc(C(=O)NN)c1Br	725326096	UAQHRFVWOMIBPR-UHFFFAOYSA-N	274.118	1.235	50	40	CDGB	
COc1ccc(C(=O)NCCBr)cc1	5916847	ZNPBXRPTADYJDV-UHFFFAOYSA-N	258.115	1.820	50	40	CDGB	
O=C(NNC(=O)[C@@H]1CC12CCC2)C1[C@@H]2CCCC[C@@H]12	100506220	SKOYWDBYIOYWOC-MXWKQRLJSA-N	262.353	1.760	50	40	CDGB	
C=CCOc1ccc(/C=N/NC(=O)CC#N)c(O)c1	20248059	WZTIFLIXGVTJQY-OQLLNIDSSA-N	259.265	1.321	50	40	CDGB	
CCOC(=O)c1c(C)oc(NC(=O)CCl)c1C#N	3888207	MWYDQBJAHBXQQZ-UHFFFAOYSA-N	270.672	1.814	50	40	CDGB	
CCNC(=S)NNC(=O)c1ccc2ncccc2c1	13598794	ZVRLABAESYFHFQ-UHFFFAOYSA-N	274.349	1.364	50	40	CDGB	
NS(=O)(=O)c1ccc(OCCBr)cc1	4207288	CYGFGUSYYFANTB-UHFFFAOYSA-N	280.143	1.108	50	40	CDGB	in-vitro
CCNC(=S)NNC(=O)c1ccccc1OC(F)F	8680988	DIVJVCBOVDHYNH-UHFFFAOYSA-N	289.307	1.417	50	40	CDGB	
O=S1(=O)C[C@@H](Cl)[C@@H](NCc2cccc(F)c2)C1	575422925	XTZMDRJUWPFKGX-MNOVXSKESA-N	277.748	1.320	50	40	CDGB	
NC(=S)NNC(=O)Nc1cccc2ccccc12	5705030	QXUZVNADKXQIMU-UHFFFAOYSA-N	260.322	1.710	50	40	CDGB	
Cc1ccc(C(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)cc1	498001	FIZNUPKXRFHQMY-UHFFFAOYSA-N	299.286	1.978	50	40	CDGB	
CC(C)c1ccc(C(=O)NNC(=O)CCC(=O)O)cc1	2789366	CZNNJOUZHYUPNO-UHFFFAOYSA-N	278.308	1.436	50	40	CDGB	
CC(=O)C1=C(C)NC(=O)[C@@]12C(C#N)=C(N)Oc1ccccc12	4517196	FTWZMJWMDDYASC-INIZCTEOSA-N	295.298	1.003	50	40	CDGB	
CC(C)CC(=O)NNC(=O)[C@@H]1COc2ccccc2O1	48438681	WOTIATBZIHOHLI-LBPRGKRZSA-N	278.308	1.020	50	40	CDGB	
Cc1ccc(-n2ncc3c(NNC(N)=O)ncnc32)cc1	6660709	ZXGLYDZORRLUON-UHFFFAOYSA-N	283.295	1.119	50	40	CDGB	
C/C(=N/NC(=O)c1n[nH]c2c1CCC2)c1cccc(O)c1	8564857	DAKYEWASYKZBBL-SXGWCWSVSA-N	284.319	1.758	50	40	CDGB	
O=C(COc1ccccc1)N/N=C\c1cccnc1	33284361	KGKOQOKAMCSCNM-YBEGLDIGSA-N	255.277	1.611	50	40	CDGB	
CCOC(=O)[C@@]1(C#N)CC2=C(CCC2)C(C#N)=C1N	35193601	MPDCRKQVIXFEMC-CQSZACIVSA-N	257.293	1.680	50	40	CDGB	
CCc1ccc(Nc2nc(CC(=O)NN)cs2)cc1	223449893	KRMVRMAWLFGQDO-UHFFFAOYSA-N	276.365	1.982	50	40	CDGB	
CC(=O)Nc1ccc(CNC(=O)CCl)cc1[N+](=O)[O-]	96191930	IMJCMYQZZQJJQA-UHFFFAOYSA-N	285.687	1.408	50	40	CDGB	
C[C@H](CBr)C(=O)N1CCC[C@H]1C(=O)O	39280592	SJYSAVFKJLHJHP-RQJHMYQMSA-N	264.119	1.093	50	40	CDGB	in-vitro
CC1(C)[C@@]2(C)NC(=O)[C@@]1(C#N)C(C#N)=C(Br)N2	100240630	CGEWWTTYYKFYTQ-GHMZBOCLSA-N	295.140	1.102	50	40	CDGB	
COc1cc(/C=N/NC(N)=O)ccc1OC(C)C	370320	FTEJRLSNQZNGCM-VGOFMYFVSA-N	251.286	1.485	50	40	CDGB	
CCOC(=O)c1[nH]c(C)c(/C(C)=N/NC(N)=O)c1C	547294	NKVFZBSUEPXKHR-OVCLIPMQSA-N	266.301	1.201	50	40	CDGB	
Cc1cc(C)nc(NNC(=O)COc2ccccc2C#N)n1	22234497	FXWPPRXEDJRPKX-UHFFFAOYSA-N	297.318	1.487	50	40	CDGB	
C[C@]1(O)[C@H]2[C@@H]3[C@H]4C[C@@H]2[C@H]2[C@@H]4[C@H](Br)[C@@]3(O)[C@H]21	101045465	QPWVLPJYSXVTHC-WTVJERJRSA-N	271.154	1.004	50	40	CDGB	
O=C(CCl)N1CC[C@@H](Oc2cc(NC3CC3)ncn2)C1	91351766	RKYCIIGZYZCNQU-SNVBAGLBSA-N	296.758	1.269	50	40	CDGB	
O=C(NCc1ccccc1)C(=O)N/N=C/c1ccccc1O	3057703	LZDPKYPFEMPYAW-WOJGMQOQSA-N	297.314	1.159	50	40	CDGB	
Cc1cc(C)n(CC(=O)N/N=C/c2cccs2)n1	188703	NNXAOQDZLXWJNX-NTUHNPAUSA-N	262.338	1.712	50	40	CDGB	
Cc1cccc(C(=O)NNC(=O)c2ccc3c(c2)OCO3)c1	579280	VGPVGTPRJQXQHV-UHFFFAOYSA-N	298.298	1.799	50	40	CDGB	
CCOC(=O)[C@H](F)[C@@H](Br)C(=O)OCC	1556682	GGXJBZZXMDFAST-PHDIDXHHSA-N	271.082	1.214	50	40	CDGB	
O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)NNC(=O)c1ccncc1	104737768	FWWXVAJUKMEOGN-DRZSPHRISA-N	273.336	1.669	50	40	CDGB	
CC(C)N1CCC(=NNC(=O)c2ccccc2O)CC1	55072057	FLALZPYOVYPEKM-UHFFFAOYSA-N	275.352	1.982	50	40	CDGB	
N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)CCl)CC1	12505145	DYGLZTYBUDFDHE-ZDUSSCGKSA-N	295.745	1.773	50	40	CDGB	
CCCCCC(=O)N[C@H]1CS(=O)(=O)C[C@H]1Cl	8992390	ZAWCOMDWKMALGL-BDAKNGLRSA-N	267.778	1.087	50	40	CDGB	
CCCCCCCC(=O)NNC(=O)CCC(=O)O	2368532	MPUIUDYYNVAGGX-UHFFFAOYSA-N	258.318	1.359	50	40	CDGB	
C[C@H](NC(=O)NNC(=O)c1cccs1)c1ccccn1	29327878	MZFRYNPYDBVOKG-VIFPVBQESA-N	290.348	1.848	50	40	CDGB	
O=C(NNc1ncccn1)c1cccc2c1OCCO2	49399067	UBCKQXOYOHZAET-UHFFFAOYSA-N	272.264	1.005	50	40	CDGB	
C/C(=N\NC(=O)c1nonc1N)c1c[nH]c2ccccc12	5370225	CRVCJBTZXIPJAO-FRKPEAEDSA-N	284.279	1.287	50	40	CDGB	biogenic,in-vitro
O=NN(C(=O)NC1CCOCC1)C1CCOCC1	5600064	IRNPXVCTNUCMGK-UHFFFAOYSA-N	257.290	1.037	50	40	CDGB	
Cc1ccc(S(=O)(=O)/C(C#N)=C\N(C)C)cc1	100672523	WVGAAMFTHDEWBV-XFXZXTDPSA-N	250.323	1.695	50	40	CDGB	
C/C(=N\NC(=O)c1cc(C)n[nH]1)c1ccc(N(C)C)cc1	4679169	ILROEOMPIJHCLW-GZTJUZNOSA-N	285.351	1.938	50	40	CDGB	
C[C@H]1Oc2ccccc2C=C1/C=N/NC(=O)[C@@H]1CCCN1	1860782	REXNCEXFJPXAAC-KXYIOILMSA-N	285.347	1.705	50	40	CDGB	
Cc1cccc(C(=O)NNC(=O)c2ccco2)c1[N+](=O)[O-]	12736363	QUKYYEFXAATCMI-UHFFFAOYSA-N	289.247	1.571	50	40	CDGB	
CCOC(=O)[C@@H](Br)C(=O)C(F)(F)F	2557754	ZJTZICBXLSNOHU-VKHMYHEASA-N	263.009	1.444	50	40	CDGB	
C=CCNC(=S)NNC(=O)c1csc(CC)c1	8684273	OJQMAAIAGMQSMX-UHFFFAOYSA-N	269.395	1.605	50	40	CDGB	
CCNS(=O)(=O)c1ccc(OC)c(C(=O)Cl)c1	81217820	JALWIPWNAZTKPX-UHFFFAOYSA-N	277.729	1.372	50	40	CDGB	
CC1=C([N+](=O)[O-])C[P@](=O)(OCCCl)/C1=N/O	97447409	VBERMBQSOOGWAC-DYLHUKMJSA-N	268.593	1.872	50	40	CDGB	
Cc1cc(C)nc(NNC(=O)N[C@H](C)[C@H]2CCCO2)n1	46974218	IOPXUIZAGWBKCW-GHMZBOCLSA-N	279.344	1.287	50	40	CDGB	
COc1ccc(/C=C/C(=O)NNC(=O)C2CC2)cc1	510575	PHASKESCSDUNBQ-RUDMXATFSA-N	260.293	1.266	50	40	CDGB	
CCNC(=S)NNC(=O)C12CC3CC(CC(C3)C1)C2	5734145	KHXAQAGISGDPOA-UHFFFAOYSA-N	281.425	1.718	50	40	CDGB	
CC(C)=NNC(=O)CN(c1ccccc1C)S(C)(=O)=O	19954807	JTAMFWOIBPDVTI-UHFFFAOYSA-N	297.380	1.273	50	40	CDGB	
CCc1ccc2c(c1)/C(=N\NC(=O)c1cccnc1)C(=O)N2	8445994	IMQIXGAJJQWVLH-UHFFFAOYSA-N	294.314	1.730	50	40	CDGB	
OB(O)c1cncc(-c2ccc(OC(F)(F)F)cc2)c1	209842937	OFPZCXPIRJJEGC-UHFFFAOYSA-N	283.014	1.327	50	40	CDGB	
O=C(O)COc1ccccc1/C=N/NC(=O)c1ccccc1	43440	JXXKPNHOVGQTAT-LICLKQGHSA-N	298.298	1.914	50	40	CDGB	
O=C(NNC(=O)c1ccccc1[N+](=O)[O-])c1cccs1	368936	VXKRSHNDLYNUTD-UHFFFAOYSA-N	291.288	1.731	50	40	CDGB	
Cc1ccc(C(=O)NN[C@@H](C(N)=O)c2ccccc2)cc1	26223441	UJSCJGPMIXMRQU-CQSZACIVSA-N	283.331	1.456	50	40	CDGB	
CCN1C(=O)COc2ccc(C(=O)CCl)cc21	11945363	WMAKFYLONZKSEZ-UHFFFAOYSA-N	253.685	1.853	50	40	CDGB	
NC(=O)N/N=C1\C(=O)Nc2ccc3oc4ccccc4c3c21	4811673	SJKQPJCJSVMWBK-UHFFFAOYSA-N	294.270	1.911	50	40	CDGB	
CCOC(=O)[C@H](/C=N/NC(N)=O)Cc1ccccc1	4266181	MMBJDIQUAKLQAG-ZRRZQRFHSA-N	263.297	1.063	50	40	CDGB	
O=C(NNC(=O)N1CCCC1)c1ccc(Cl)cc1	9256285	YOACLZMJKRAUAS-UHFFFAOYSA-N	267.716	1.790	50	40	CDGB	
O=C1OC(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc1c23	72399752	LHFDXTKVBLMYJH-UHFFFAOYSA-N	288.171	1.967	50	40	CDGB	in-vitro
NNC(=O)c1cnc(-c2ccccc2)nc1N1CCCCC1	223461018	YUGDEBHLBMWQTH-UHFFFAOYSA-N	297.362	1.737	50	40	CDGB	
Cn1c(CBr)nc2ccccc2c1=O	96511358	PLBFSPVPSRJDDG-UHFFFAOYSA-N	253.099	1.828	50	40	CDGB	
N=C(NNC(=O)c1ccccc1)Nc1ccccc1[N+](=O)[O-]	255189075	NNILZKSEGSPXIO-UHFFFAOYSA-N	299.290	1.876	50	40	CDGB	
COc1ccc2c(c1)OC/C2=N/OC(=O)CCl	4436108	DEUZQWHYYIZTIJ-LCYFTJDESA-N	255.657	1.574	50	40	CDGB	
O=C(O)[C@H](O)CP(=O)(c1ccccc1)c1ccccc1	103708952	ZTRDZIBZMVTJPP-CQSZACIVSA-N	290.255	1.446	50	40	CDGB	
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCl	2380563	KDURQOJTVSURJA-GFCCVEGCSA-N	294.738	1.607	50	40	CDGB	in-vitro
CC(=O)NNC(=O)c1nn(-c2ccccc2C)c2c1CCC2	65617009	BZOJRXWOOFBEEP-UHFFFAOYSA-N	298.346	1.450	50	40	CDGB	
CC/C(=N\NC(=O)C(N)=O)c1cccc(Cl)c1	16989377	KOQUPNIUNTZHNA-NTEUORMPSA-N	253.689	1.056	50	40	CDGB	
O=C(N/N=C/c1ccc[nH]1)c1cc([N+](=O)[O-])ccc1O	409149413	FQEWEPRALRORSW-VGOFMYFVSA-N	274.236	1.392	50	40	CDGB	
Cc1ccc(O)c(/C=N/NC(=O)c2cccnc2)c1	3159096	SHLZTKJWVQLUSF-CXUHLZMHSA-N	255.277	1.860	50	40	CDGB	
CCO[C@H]1NC(/N=C/c2ccc(OC)cc2)=C(C#N)[C@H]1C#N	5839680	KSCNNVYHYRIWMR-DNHMENHVSA-N	296.330	1.955	50	40	CDGB	
O=C(NNc1ccc2nncn2n1)C1CCCCC1	81794	AHMMQAQBNPSYAR-UHFFFAOYSA-N	260.301	1.148	50	40	CDGB	
CC(=O)NNC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl	282006	FVKDDNPRHMPJBR-LURJTMIESA-N	291.134	1.928	50	40	CDGB	
CC1(C)[C@]2(CO)CC[C@]1(C(=O)O)[C@@H]2Br	103708541	BUENEWIZQLXVKL-WHFVKQHSSA-N	263.131	1.633	50	40	CDGB	
Cc1c(/C=N/NC(=O)Cc2cccs2)cc(C#N)n1C	2656967	KRGYITKMVNZAOL-CXUHLZMHSA-N	286.360	1.960	50	40	CDGB	
O=C(NNC(=O)c1ccc2c(c1)OCCO2)c1ccccc1	8290401	RMXAOHGUINGXBB-UHFFFAOYSA-N	298.298	1.533	50	40	CDGB	
CCOC(=O)/C(C#N)=C(/C)[C@H](CC)C(=O)OCC	17021956	WHKRUZURGGDBGZ-RGAIUGGKSA-N	253.298	1.979	50	40	CDGB	
C=CCc1cccc(/C=N/NC(=O)Cn2nccc2C)c1O	531160	KMFKNULYQFAXRB-LICLKQGHSA-N	298.346	1.776	50	40	CDGB	
C=CCOc1ccccc1C(=O)NNC(=O)OCC	30578963	AZJZKZIAGSHCCJ-UHFFFAOYSA-N	264.281	1.642	50	40	CDGB	
O=C(NNC(=S)NC1CC1)c1ccccc1Cl	2788310	YRPRWOZIWFSTMG-UHFFFAOYSA-N	269.757	1.611	50	40	CDGB	
CC1=C(C#N)[C@H](c2ccccc2)C(C)=[N+]([O-])[C@]1(C#N)C(N)=O	3058502	PWKQLBSTFHJHAA-HOCLYGCPSA-N	294.314	1.343	50	40	CDGB	
COCC(=O)NNC(=S)Nc1ccccc1Cl	6490498	HWVMQFGHVMAATF-UHFFFAOYSA-N	273.745	1.304	50	40	CDGB	
O=C(Cc1ccc(O)cc1)N/N=C/c1cccnc1	15934140	MAYAESKNTGITFY-MHWRWJLKSA-N	255.277	1.480	50	40	CDGB	
CC(=O)c1c(NNC(=O)c2ccncc2)oc(C)cc1=O	8048443	JFNNRINGQAAVNB-UHFFFAOYSA-N	287.275	1.303	50	40	CDGB	
C[C@H]1CN(C(=O)[C@@H](C)Br)C[C@H](C)O1	41699195	KVAHQSIBLJWSIJ-BIIVOSGPSA-N	250.136	1.406	50	40	CDGB	
N/C(CCl)=N\S(=O)(=O)c1ccc(F)c(Cl)c1	33376443	MIBASRLJCGHOQZ-UHFFFAOYSA-N	285.127	1.764	50	40	CDGB	
Cc1cccc(NC(=S)NNC(=O)c2cc(C)on2)c1	375005	DETPGKZTJXOXLB-UHFFFAOYSA-N	290.348	1.923	50	40	CDGB	
O=C(Cn1cncn1)N/N=C/c1cccc2ccccc12	547318	MKHJQWRBVIXMAB-CAOOACKPSA-N	279.303	1.582	50	40	CDGB	
O=S1(=O)CC[C@H](Br)[C@H]1Br	1280963	IWPCGTXDZACYSU-IMJSIDKUSA-N	277.965	1.289	50	40	CDGB	
COc1ccc(Cl)cc1C(=O)NNC(=O)[C@@H]1CCCO1	2645774	YOCSAZDXFOCXHK-NSHDSACASA-N	298.726	1.289	50	40	CDGB	
Cc1ccc2nc(C)cc(SCC(=O)NN)c2c1	4082986	RXINJOITIRMRJK-UHFFFAOYSA-N	261.350	1.934	50	40	CDGB	
CC(=O)NNC(=O)Nc1sc(=S)n(C)c1C	4899276	PIFUEMYOHVWHHD-UHFFFAOYSA-N	260.344	1.297	50	40	CDGB	
CC(/C=N\NC(=O)C[N+](C)(C)C)=C/c1ccccc1	31937775	FZTCVULGVOUSPA-OAPQASQTSA-O	260.361	1.898	50	40	CDGB	
CC(C)[C@@H]1CN(C(=O)CBr)CCO1	72220363	ZLTLWQYEFCEUOS-QMMMGPOBSA-N	250.136	1.265	50	40	CDGB	
O=C(NCC#Cc1ccccc1)NNC(=O)c1ccccc1	40071904	WZSUNFPNWAJLMQ-UHFFFAOYSA-N	293.326	1.682	50	40	CDGB	
Cc1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)[nH]n1	257571	CKMDDADLPPAFSD-MKMNVTDBSA-N	272.264	1.211	50	40	CDGB	
O=C(NNC(=O)[C@H]1C[C@H]2CC[C@@H]1C2)c1ccncc1	5380416	SXVFOTUNQMXIDO-WCQGTBRESA-N	259.309	1.279	50	40	CDGB	
Cc1nc2c([nH]1)OC(N)=C(C#N)[C@H]2c1ccc(O)cc1	5687105	BYMORTRAYGTHHK-LLVKDONJSA-N	268.276	1.642	50	40	CDGB	
Cc1ccc(C)c(NC(=O)CCNC(=O)CCl)c1	8733134	WEZYNTNCFFDFAD-UHFFFAOYSA-N	268.744	1.987	50	40	CDGB	
CN1CCN(c2ccc(NC(=O)CCl)cc2)CC1	873937	UZEDTVBJQKSZOH-UHFFFAOYSA-N	267.760	1.616	50	40	CDGB	
CN(C)/C=C(\C#N)C(=O)N/N=C/c1ccc(F)cc1	3190041	BPBFECKMMHLEPK-SYMUILLISA-N	260.272	1.245	50	40	CDGB	
C[C@H](Cl)C(=O)NNC(=O)c1cccc(Cl)c1	12505071	UHNUTARSLZFICO-LURJTMIESA-N	261.108	1.728	50	40	CDGB	
CCc1ccc(C(=O)NNC(=O)c2cccnc2O)cc1	12979530	IBJGMNROLKPEAW-UHFFFAOYSA-N	285.303	1.424	50	40	CDGB	
Cn1c(CCNC(=O)CCl)nc2ccccc21	6444419	JFPLYANEWWHAIT-UHFFFAOYSA-N	251.717	1.471	50	40	CDGB	
CC(=O)Oc1ccc(/C=N/NC(=O)c2ccco2)cc1	408766911	WUOHKYZPSUAPSW-OQLLNIDSSA-N	272.260	1.969	50	40	CDGB	
COc1ccccc1C(=O)Nc1ccc(CC(=O)NN)cc1	225315638	ZQJVRVTYWXZWIW-UHFFFAOYSA-N	299.330	1.480	50	40	CDGB	
Cc1cc(C(=O)NNC(=S)Nc2ccccc2)[nH]n1	358707	MZAVDDDDUDOZEW-UHFFFAOYSA-N	275.337	1.350	50	40	CDGB	
COC(=O)[C@@H](Br)[C@@H](O)c1ccccc1	1614506	BQQYOGGLSCGZIP-IUCAKERBSA-N	259.099	1.657	50	40	CDGB	
CN(C)c1ccc(C(=O)NNC(=O)c2cccn2C)cc1	61527351	GHGPACBHHKJFSO-UHFFFAOYSA-N	286.335	1.166	50	40	CDGB	
Cc1ccc(C)c(OCC(=O)NNC(=O)C(C)C)c1	28604901	BNPQBVCIFJLPII-UHFFFAOYSA-N	264.325	1.486	50	40	CDGB	
Cc1ccc(C(=O)N2CCN(C(=O)CCl)C2)cc1	4813908	DTRZKRCDZOGKTM-UHFFFAOYSA-N	266.728	1.476	50	40	CDGB	
N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)CCl)CC1	12505144	DYGLZTYBUDFDHE-CYBMUJFWSA-N	295.745	1.773	50	40	CDGB	
O=c1c2ccccc2nnn1CCCBr	4109914	QQGYPMITAXMAHJ-UHFFFAOYSA-N	268.114	1.577	50	40	CDGB	
NC(=O)CSc1ccccc1NC(=O)CCl	4206719	QJZCVYHCPSONIO-UHFFFAOYSA-N	258.730	1.441	50	40	CDGB	
C[C@H]1CO[C@@](C)(CC(=O)NNC2=CC(=O)CC(C)(C)C2)O1	4670340	ZEYSQZYSDLTVGO-ZUZCIYMTSA-N	296.367	1.422	50	40	CDGB	
Cc1cc(C)c2c(c1)/C(=N/NC(=O)c1ccncc1)C(=O)N2	5957535	HMIXETZHAJGFAC-UHFFFAOYSA-N	294.314	1.785	50	40	CDGB	
CCOC(=O)NNC(=O)c1ccc2c(c1)CCCC2	9499634	VCVDTNWQCRJZAU-UHFFFAOYSA-N	262.309	1.956	50	40	CDGB	
CN1CCN(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)CC1	32029830	QSOGNCUJZZPQBG-VAWYXSNFSA-N	288.326	1.419	50	40	CDGB	
Cc1cc(C)nc(NNC(=O)c2ccc3c(c2)OCO3)n1	14511978	JTEGVDKYBORFFU-UHFFFAOYSA-N	286.291	1.579	50	40	CDGB	
O=C(Cn1nnnc1CCCl)c1ccc(Cl)cc1	2383427	HEFKMPZDYIWXJV-UHFFFAOYSA-N	285.134	1.991	50	40	CDGB	
C[C@@H]1C[C@H]1C(=O)N/N=c1/sc2ccccc2n1C	102805596	KEJHPUOINPJVTI-RJSUXKANSA-N	261.350	1.828	50	40	CDGB	
Cc1nn(C)cc1/C=N/NC(=O)CCn1cc(Cl)cn1	2783731	OAPJYWMMLLOCMH-LHHJGKSTSA-N	294.746	1.119	50	40	CDGB	
Cc1nc2sccn2c1C(=O)N/N=C/c1ccncc1	59459688	GUTNKFUCUHOIEH-OVCLIPMQSA-N	285.332	1.863	50	40	CDGB	
COC(=O)/C(C#N)=C\c1ccc(N2CCOCC2)cc1	4514198	LVJAUVOTQHZWRO-RAXLEYEMSA-N	272.304	1.603	50	40	CDGB	
CSc1nc2n(n1)[C@H](c1ccccc1)C(C#N)=C(N)N2	17027638	RYUAJHRJOUTDSL-SNVBAGLBSA-N	284.348	1.709	50	40	CDGB	
CCCS(=O)(=O)NNC(=O)c1ccc(Cl)cc1	45929218	ZVJFYIJCTQSSOP-UHFFFAOYSA-N	276.745	1.314	50	40	CDGB	
CC(C)Oc1ccccc1-n1cccc1C(=O)NN	223737682	WVRGNJXZNYRDCL-UHFFFAOYSA-N	259.309	1.868	50	40	CDGB	
COc1cc(C(=O)NNC2=NCCC2)cc(OC)c1OC	94992698	HLTOJWNXNKUEBJ-UHFFFAOYSA-N	293.323	1.139	50	40	CDGB	
C[C@@]1(O)[C@@H]2[C@H]3C[C@@H]4[C@H]5[C@H]3[C@H]1[C@](O)([C@@H]42)[C@@H]5Br	169795860	QPWVLPJYSXVTHC-PEPLWKDOSA-N	271.154	1.004	50	40	CDGB	
CC1=C(C#N)[C@H](c2ccc[n+](C)c2)C(C#N)=C(N)S1	20814120	ZONMOXHOSACYLT-ZDUSSCGKSA-N	269.353	1.833	50	40	CDGB	
COc1ccc(/C=C(\C#N)[C@H](N)C(C#N)C#N)cc1	22213297	HIQSPHBNEYHBSB-MUAYPFOZSA-N	252.277	1.593	50	40	CDGB	
C=C(C)CCC[C@H](C)C/C=N/NC(=O)CNC(=O)C=[N+]=[N-]	4946040	HHOHKPAMISVQST-MEBUONCMSA-N	293.371	1.278	50	40	CDGB	
O=C(O)COc1cccc(/C=N/NC(=O)c2cccnc2)c1	4118894	WOQXPMYZZXLMNS-CAOOACKPSA-N	299.286	1.309	50	40	CDGB	
C[C@H]1C[C@H]1C(=O)NNC(=O)c1cc(-c2ccccc2)n[nH]1	17519151	UCSPBAHYJOSNPG-GXSJLCMTSA-N	284.319	1.494	50	40	CDGB	
CC(=O)NC1CCC(I)CC1	79436850	SRSCWHBBGZDHPD-UHFFFAOYSA-N	267.110	1.869	50	40	CDGB	
O=C(N/N=C\c1ccc(O)c([N+](=O)[O-])c1)c1ccco1	135753226	XEEYXOIGNYGRKI-QPEQYQDCSA-N	275.220	1.657	50	40	CDGB	
N/C(CCl)=N\S(=O)(=O)c1ccc(F)cc1F	33376442	WYDNOPFOFJRWDU-UHFFFAOYSA-N	268.672	1.250	50	40	CDGB	
COC(=O)C1=C(C)NC(S)=C(C#N)[C@H]1c1cccnc1	19597277	MFFYGTFPNUFJHS-GFCCVEGCSA-N	287.344	1.880	50	40	CDGB	
O=C(O)COc1ccccc1/C=N/NC(=O)c1ccc[nH]1	32747643	VVVUMYZDIAZFGU-LZYBPNLTSA-N	287.275	1.242	50	40	CDGB	
CCOC(=O)NNC(=O)CCc1ccccc1OCC	21772004	QKDGAUMNYJNLTJ-UHFFFAOYSA-N	280.324	1.795	50	40	CDGB	
COc1ccc(NC(=O)C(=O)N/N=C/c2ccccn2)cc1	59516111	ALGKFFVLVNOQCM-LICLKQGHSA-N	298.302	1.179	50	40	CDGB	
COCCCNC(=O)/C(C#N)=C/c1ccc([N+](=O)[O-])cc1	2678358	VPKHKCBQOYHSRV-FMIVXFBMSA-N	289.291	1.654	50	40	CDGB	
COc1ccc(Cl)cc1NC(=S)NNC(C)=O	6317917	NDDXFGUTEYZTKL-UHFFFAOYSA-N	273.745	1.686	50	40	CDGB	
CC(C)c1ccc(CC(=O)NNC(N)=S)cc1	20134099	XCZSXADSDNWBAF-UHFFFAOYSA-N	251.355	1.217	50	40	CDGB	
CN(C)S(=O)(=O)c1ccc(NC(=O)CCCl)cc1	20466519	XNYYGBXONLGJNB-UHFFFAOYSA-N	290.772	1.504	50	40	CDGB	
C/C(=N/NC(=O)c1cnccn1)c1ccc(F)cc1	552141	HOKZDFPPWXGMOL-MFOYZWKCSA-N	258.256	1.770	50	40	CDGB	
O=C(NNC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1	54820	HAMVNHZFOCVQFZ-UHFFFAOYSA-N	285.259	1.670	50	40	CDGB	
O=C(NNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)c1ccccc1	2759022	WTRNKGKTTLXOMT-NEPJUHHUSA-N	290.319	1.339	50	40	CDGB	
COc1cccc(C(=O)NNC(=O)c2ccco2)c1OC	496774	NCGVSQNKGRGIRA-UHFFFAOYSA-N	290.275	1.372	50	40	CDGB	
CS(=O)(=O)NCCc1ccc(C(=O)CCl)s1	4218935	KIAJMSOJMQWKLZ-UHFFFAOYSA-N	281.786	1.261	50	40	CDGB	
O=C(Cl)C1=C(c2ccccc2)S(=O)(=O)CCO1	72193622	RKOVZYQETWNKAZ-UHFFFAOYSA-N	272.709	1.566	50	40	CDGB	
N=C(NNC(=O)Cc1ccccc1)c1ccccn1	8023222	GKJJEQAAWYNTPD-UHFFFAOYSA-N	254.293	1.270	50	40	CDGB	
COc1ccccc1NCC(=O)N/N=C\c1ccccn1	18195112	JKDPRFLNZPXYHD-ZDLGFXPLSA-N	284.319	1.652	50	40	CDGB	
O=C(NN1CCOCC1)[C@@H](Cl)c1ccccc1	5901543	ZLFDHKOZAGSKJJ-NSHDSACASA-N	254.717	1.330	50	40	CDGB	
O=C(CNC(=O)c1ccco1)N/N=C/c1ccc(F)cc1	3115454	DPOKFHQLGIUMDQ-CAOOACKPSA-N	289.266	1.299	50	40	CDGB	
CC1(C)C(C(=O)NNC(=O)c2ccncc2)C1(C)C	31173	VTPRGFBAKDGDDM-UHFFFAOYSA-N	261.325	1.525	50	40	CDGB	
CC(=O)Oc1cc(NC(=O)CCl)ccc1C(=O)O	1691603	LREKXDXGYSVWSA-UHFFFAOYSA-N	271.656	1.487	50	40	CDGB	
O=C(CCl)Nc1ccc(CN2CCOCC2)cc1	19799615	QXFYSOIONHJLFO-UHFFFAOYSA-N	268.744	1.696	50	40	CDGB	in-vitro
Cc1nn(-c2ccccc2)c(C)c1/C=C(\C#N)C(N)=O	21269864	AQTYFEHWJDLHQU-XYOKQWHBSA-N	266.304	1.881	50	40	CDGB	
Cc1ccc(OCC(=O)NNC(=O)C(C)C)c(C)c1	7698921	RTVZYQVZCUNJSC-UHFFFAOYSA-N	264.325	1.486	50	40	CDGB	
O=C(Cc1ccccc1[N+](=O)[O-])N/N=C\c1ccc(O)cc1	110449832	KJLBRTWMNIZLPD-YBEGLDIGSA-N	299.286	1.993	50	40	CDGB	
CC1(C)C[C@@H]2C=C(C=O)[C@]34C[C@]3(C(=O)O[C@@H]4O)[C@@H]2C1	898852	BIUVCPLWWOLECJ-MNXJYESYSA-N	262.305	1.429	50	40	CDGB	biogenic
NNC(=O)CSc1cc(C(F)(F)F)cc(Cl)n1	43179101	QPYWOQVVWDUYEG-UHFFFAOYSA-N	285.678	1.836	50	40	CDGB	
CC1CCN(C(=O)C(=O)N/N=C/c2ccccc2)CC1	3089033	NTOBAVPWSMWZPT-LFIBNONCSA-N	273.336	1.395	50	40	CDGB	
CCOC(=O)NNC(=O)Nc1ccc([N+](=O)[O-])cc1	12768282	OVKVZFPMEXTOQY-UHFFFAOYSA-N	268.229	1.377	50	40	CDGB	
COCCNC(=O)/C(C#N)=C/c1ccc(OC)cc1	5743179	URLNMEILHXAXAX-FMIVXFBMSA-N	260.293	1.365	50	40	CDGB	
N#CC1=C(N2CCOCC2)N[C@H]2CCCC[C@H]2[C@@H]1C#N	78550032	MEQGGQOOMMXKIS-OBJOEFQTSA-N	272.352	1.356	50	40	CDGB	
CCOC(=O)C1=C(C)NC(N)=C(C#N)[C@H]1c1ccncc1	4354165	YSKGOJNCVBQFRF-CYBMUJFWSA-N	284.319	1.299	50	40	CDGB	
O=C(NNC(=O)C(F)(F)F)c1cccc(Cl)c1	60925	NYKFFIMRABIEIY-UHFFFAOYSA-N	266.606	1.663	50	40	CDGB	
COc1cccc(C(=O)NNC(=O)c2cccnc2)c1	289986	WYTGHLKVUAXSGM-UHFFFAOYSA-N	271.276	1.165	50	40	CDGB	
CCOc1cc(/C=C(\C#N)C(=O)NC2CC2)ccc1O	6944421	DQCWUSHAHWQBAR-YRNVUSSQSA-N	272.304	1.976	50	40	CDGB	
CN(c1ccc(C(=O)CCl)cc1)S(C)(=O)=O	3349700	SJHKTPIFTYDPOD-UHFFFAOYSA-N	261.730	1.504	50	40	CDGB	
CCn1c(SCC(=O)NN)nnc1-c1ccccc1	36724698	RSSMJKKJSVYHQH-UHFFFAOYSA-N	277.353	1.047	50	40	CDGB	
COCCCNC(=O)/C(C#N)=C\c1ccc(F)cc1	6008096	JMMAPODVTXCPNJ-XFXZXTDPSA-N	262.284	1.885	50	40	CDGB	
COc1cccc(C(=O)NNc2c([N+](=O)[O-])ncn2C)c1	4730243	MJQXFEYNUDKNRQ-UHFFFAOYSA-N	291.267	1.094	50	40	CDGB	
COCCCNC(=O)/C(C#N)=C/c1ccc2c(c1)OCO2	23382646	RDWZGOANQCYPIM-KPKJPENVSA-N	288.303	1.475	50	40	CDGB	
Cc1cccc(C(=O)[C@@H](Br)S(C)(=O)=O)c1	96517854	RFPYVYRMOCZZIW-JTQLQIEISA-N	291.166	1.943	50	40	CDGB	
Cc1cc(/C=C(\C#N)C(N)=O)c(C)cc1/C=C(/C#N)C(N)=O	3174648	CXFPXLAPEHSXAZ-FUJGBLOQSA-N	294.314	1.088	50	40	CDGB	
O=C1N[C@H](Cc2ccc(OC(F)(F)F)cc2)C(=O)O1	1772714876	BJOVJBLLXRZRRT-MRVPVSSYSA-N	275.182	1.763	50	40	CDGB	
CCOC(=O)c1ccc(N[C@@H](CO)CCl)cc1	163781	GKJLCTORZIGKPV-LLVKDONJSA-N	257.717	1.875	50	40	CDGB	
CCOc1c(Cl)cc(/C=N/NC(N)=O)cc1OC	370615	PATOZCMQBBDJOR-MKMNVTDBSA-N	271.704	1.750	50	40	CDGB	
CC(=O)OC[C@H](Br)CBr	2045587	XBRBHDGRUHMMCF-RXMQYKEDSA-N	259.925	1.708	50	40	CDGB	
C=CCn1ccnc1[C@@](O)(C(=C)C#N)C(F)(F)F	8725304	OFVGPMJNIDEDGP-JTQLQIEISA-N	257.215	1.899	50	40	CDGB	
COc1cccc(CC(=O)NNC(=O)c2ccco2)c1	8855856	SRFYZKRENCZWBL-UHFFFAOYSA-N	274.276	1.292	50	40	CDGB	
NC(=O)N/N=C/c1ccc(-c2ccccc2C(=O)O)o1	103658735	LQKWJZYIEQIJBV-VIZOYTHASA-N	273.248	1.647	50	40	CDGB	
C[C@@]12CC[C@H](C(=O)OC1=O)[C@@]2(C)CBr	100319386	XXLWKJYZTYWDNT-BDODKLCJSA-N	261.115	1.887	50	40	CDGB	
COc1ccc(/C(C)=N\NC(=O)c2ccc(O)nn2)cc1	5053783	VXPFSJDPBSGSDT-DHDCSXOGSA-N	286.291	1.345	50	40	CDGB	
O=C(NC(=S)NNC(=O)c1ccco1)c1ccccc1	4336677	WRIIRYNJKLBQJP-UHFFFAOYSA-N	289.316	1.229	50	40	CDGB	
CCc1sc(C(=O)NNC(=O)CCl)cc1C	68575886	SGSKRHSMAXLHJK-UHFFFAOYSA-N	260.746	1.619	50	40	CDGB	in-vitro
CCNC(=O)N/N=C(\C)c1ccc(N2CCCC2=O)cc1	98055382	LGSQJEBUPDCIBI-GZTJUZNOSA-N	288.351	1.857	50	40	CDGB	
N#C/C(=C\c1ccc(OCC(N)=O)cc1)C(=O)N1CCCC1	409368850	PNZCGMLVDQEQKF-UKTHLTGXSA-N	299.330	1.080	50	40	CDGB	
CS(=O)(=O)[C@H](Br)[C@H](O)c1cccc(N)c1	96519020	PVIWTMOLWLNAGC-BDAKNGLRSA-N	294.170	1.068	50	40	CDGB	
O=C1C(=O)N(C2CCCCC2)C[C@H]1Br	1696137	OPDNKVTYGSALIC-MRVPVSSYSA-N	260.131	1.494	50	40	CDGB	
N#CC(C(=O)COC(=O)C1CC1)=C1Nc2ccccc2N1	3284789	OKFPJQSVJSEZDV-UHFFFAOYSA-N	283.287	1.781	50	40	CDGB	
Cc1ccc(C(=O)NNC(=O)c2ccco2)cc1[N+](=O)[O-]	12740618	HBBVPRTVAAJMLC-UHFFFAOYSA-N	289.247	1.571	50	40	CDGB	
COC(=O)NNC(=O)/C=C/c1ccccc1Cl	6640169	QBARQNQOMWCJFQ-VOTSOKGWSA-N	254.673	1.740	50	40	CDGB	
O=S1(=O)C[C@@H](Cl)[C@H](OC[C@H](Cl)CCl)C1	5613060	OTBFJKBRVDCGDS-FSDSQADBSA-N	281.588	1.254	50	40	CDGB	
CS(=O)(=O)[C@@H](Br)C(=O)c1ccccc1	4569256	GSGZAPSZMTVFFA-SECBINFHSA-N	277.139	1.635	50	40	CDGB	
COc1ccc(C2=C(C#N)C(=O)N[C@@H]3ON=C(C)[C@@H]23)cc1	6634495	WIFAICVJIYEPEA-SWLSCSKDSA-N	283.287	1.451	50	40	CDGB	
NC(=O)N/N=C1/[C@@H]2C[C@H]3C[C@@H](C2)[C@H](Br)[C@@H]1C3	100422575	PPPMVQHIYNKBTH-XFOYWGRTSA-N	286.173	1.840	50	40	CDGB	
CC1=CC(C)(C)N(CC(=O)NN)c2ccc(F)cc21	223188807	CRVGFQWBIDHCOQ-UHFFFAOYSA-N	263.316	1.818	50	40	CDGB	
C=CCc1cc(/C=C(/C#N)C(N)=O)cc(OC)c1O	8108857	KECCDKYPGLIIBA-WDZFZDKYSA-N	258.277	1.522	50	40	CDGB	
N#CC1=C(N)SC(N)=C(C#N)C1c1ccncc1	19798052	SDDJYGNIRSAJLJ-UHFFFAOYSA-N	255.306	1.300	50	40	CDGB	
CCOC(=O)N/N=C/c1ccc(OCC(=O)O)c(OC)c1	6327351	FZTZUVPTMACDAJ-VGOFMYFVSA-N	296.279	1.239	50	40	CDGB	
CSCC[C@H](NC(=O)C(Cl)Cl)C(=O)O	1608638	QKIZWYRQWYLDSJ-BYPYZUCNSA-N	260.142	1.113	50	40	CDGB	
CCOc1cc(C=C(C#N)C#N)ccc1OCC(N)=O	6047827	GIOBDZFCJYBWOW-UHFFFAOYSA-N	271.276	1.380	50	40	CDGB	
O=C(N/N=C/c1ccccn1)C(=O)Nc1ccccc1	59516102	SYYOXQYECBQLKQ-MHWRWJLKSA-N	268.276	1.170	50	40	CDGB	
C[C@@H]1C[C@H]1C(=O)NNC(=O)c1cccc(N(C)C)c1	17251036	AKJVIZVTYPOSBU-BXKDBHETSA-N	261.325	1.170	50	40	CDGB	
COc1cc2c(cc1OC)C(=O)N(CC#N)[C@H](CCl)N2	62720727	JSAXFTROQXSPPS-GFCCVEGCSA-N	295.726	1.660	50	40	CDGB	
O=C(Cc1ccc2c(c1)OCO2)N/N=C/c1ccco1	408728394	LBXYMBIJLCUSBR-OVCLIPMQSA-N	272.260	1.701	50	40	CDGB	
COc1ccnc(NNC(=O)c2ccc(C)s2)n1	40510799	JILHKUKNUHEEHN-UHFFFAOYSA-N	264.310	1.612	50	40	CDGB	
COc1ccnc(NNC(=O)[C@H]2C[C@@H]2c2cccnc2)n1	51343084	SJMRSABHXNFYEJ-MNOVXSKESA-N	285.307	1.127	50	40	CDGB	
CCN(CC)CC(=O)Nc1c(C)cc(C(=O)NN)cc1C	1666062	RSOXQEVNRJQDEB-UHFFFAOYSA-N	292.383	1.187	50	40	CDGB	
O=C(CSCc1ccccc1)NNC(=O)C1CC1	7006950	OMNQKPLPSABRQI-UHFFFAOYSA-N	264.350	1.477	50	40	CDGB	
O=C(NNC(=O)c1ccccc1F)c1ccc2[nH]cnc2c1	15951949	KPGKBLCOHCIIIF-UHFFFAOYSA-N	298.277	1.777	50	40	CDGB	
COc1cc([N+](=O)[O-])cc(/C=N/O)c1OC(C)=O	216770831	KXIGWZRHWFXOLU-VZUCSPMQSA-N	254.198	1.337	50	40	CDGB	
Cc1ccc(C(=O)NNC(=O)c2cnccn2)c(C)c1	11218183	HYMBRDRLDNUBIU-UHFFFAOYSA-N	270.292	1.168	50	40	CDGB	
CC/C(=N\NC(=O)CNC(=O)c1ccco1)c1ccccc1	5231270	LCDHPWGLBFWLMQ-QGOAFFKASA-N	299.330	1.940	50	40	CDGB	
C[C@H](NC(=S)NNC(=O)C1CC1)c1ccccc1	16576930	HZCALZLPFRKLLN-VIFPVBQESA-N	263.366	1.653	50	40	CDGB	
CC(=O)/C(C#N)=C1\NC(=O)[C@@H](Cc2ccccc2)S1	100953713	RMLYAKOYOPUMML-SLQMCABGSA-N	272.329	1.785	50	40	CDGB	
CC(=O)C/C(C)=N/NC(=O)c1cccc([N+](=O)[O-])c1	100004861	IXXGYUHEZFJSRO-MDWZMJQESA-N	263.253	1.680	50	40	CDGB	
CC1(CC(=O)N/N=C/c2ccc(C#N)cc2)OCCO1	62115	SQTUXASCPCGKNJ-MHWRWJLKSA-N	273.292	1.161	50	40	CDGB	
O=C(CCl)NC[C@@H]1CN(Cc2ccccc2)CCO1	20267925	HSJGTWKXELOOGF-CYBMUJFWSA-N	282.771	1.242	50	40	CDGB	
COc1ccnc(NNC(=O)[C@@H]2C[C@H]2c2cccnc2)n1	51343086	SJMRSABHXNFYEJ-WDEREUQCSA-N	285.307	1.127	50	40	CDGB	
C[N+]1(C[C@H](Cl)CN2CCCC2=O)CCCCC1	28365	IPMDBERSVNLQJW-GFCCVEGCSA-N	259.801	1.847	50	40	CDGB	
O=C(NNC(=S)NCCc1ccccc1)C1CC1	2782711	KDHBLXARXNBWOM-UHFFFAOYSA-N	263.366	1.134	50	40	CDGB	
CC[C@H](C)NC(=O)C(=O)N/N=C/c1cccc(OC)c1	7785874	CPULRHYQVKJYCV-CNOAHFENSA-N	277.324	1.060	50	40	CDGB	
C[C@H](Cl)C(=O)NC(=O)Nc1ccc2c(c1)OCCO2	12504926	PPDQSTWHYLZZCH-ZETCQYMHSA-N	284.699	1.733	50	40	CDGB	
CN(C)c1ncccc1C(=O)NNC(=O)NC1CCCC1	65919226	OYJCRCNLHHFNRR-UHFFFAOYSA-N	291.355	1.034	50	40	CDGB	
COc1ccc(Cl)c2c(N)c(C(=O)NN)cnc12	64874708	JNCRSUBWKCFLOL-UHFFFAOYSA-N	266.688	1.083	50	40	CDGB	
CC(C)CNC(=O)C(=O)N/N=C\c1c(F)cccc1Cl	83260883	MMEDBAPQKYRCJH-IDUWFGFVSA-N	299.733	1.701	50	40	CDGB	
CN1CCN(c2ccccc2NC(=O)CCl)CC1	98063954	OLWBAXZAGUKUAL-UHFFFAOYSA-N	267.760	1.616	50	40	CDGB	
COc1ccc(/C=N/[C@H]2CS(=O)(=O)C[C@@H]2Cl)cc1	5675704	ISHYQPRVBKQULV-HRGNQNKFSA-N	287.768	1.519	50	40	CDGB	
CC[C@@H](C)NC(=O)C(=O)N/N=C/c1ccc(OC)cc1	7784967	WTLQADMQXIEMTG-KXUVPBGPSA-N	277.324	1.060	50	40	CDGB	
C[C@H]1S/C(=C(/C#N)C(N)=O)N(c2ccc(F)cc2)C1=O	12579996	UYYZZOWTSDZWIV-DQJZHWLFSA-N	291.307	1.514	50	40	CDGB	
COc1ccnc(NNC(=O)c2sccc2C)n1	44913516	ZQSKZWZZSDKOPP-UHFFFAOYSA-N	264.310	1.612	50	40	CDGB	
C[C@H]1C=CCC(C)(C)[C@H]1C(=O)C[C@@H](C)NNC(N)=O	4672351	NVVMHSHMFCZKID-HOSYDEDBSA-N	267.373	1.745	50	40	CDGB	
COc1ccc(OC)c(N/C(SC)=C(/C#N)C(N)=O)c1	67172704	RQCAQUHOSLXUIO-UKTHLTGXSA-N	293.348	1.699	50	40	CDGB	
NNC(=O)c1cnc2scc(-c3ccccc3)n2c1=O	223453433	CPRWFBIUUHEDBG-UHFFFAOYSA-N	286.316	1.027	50	40	CDGB	
O=S1(=O)N[C@H](CCl)Nc2cc(Cl)ccc21	95869760	OSYCZTIVGAQZCW-MRVPVSSYSA-N	267.137	1.609	50	40	CDGB	
Cc1cc2c(c(=O)n1C)[C@H](c1ccncc1)C(C#N)=C(N)O2	2341786	PGIJUWGDHYXKAO-CYBMUJFWSA-N	294.314	1.307	50	40	CDGB	
COC(=O)C12CC(CI)(C1)C2	1848350424	AUNVINHCEPHKLU-UHFFFAOYSA-N	266.078	1.765	50	40	CDGB	
O=C(CCl)N1CCN(Cc2cccs2)CC1	20268499	CNYRPLHEARDSQA-UHFFFAOYSA-N	258.774	1.631	50	40	CDGB	in-vitro
CS(=O)(=O)c1cc(CCl)cc(S(C)(=O)=O)c1	154195	ZKLKMINACPQAEC-UHFFFAOYSA-N	282.770	1.232	50	40	CDGB	
C[N+](C)(C)CC(=O)N/N=C/c1ccc(Cl)cc1	1847202	MUODYNWAXCTDBD-RIYZIHGNSA-O	254.741	1.496	50	40	CDGB	
O=C1Nc2ccc([N+](=O)[O-])cc2O[C@@H]1CCCl	8857222	HNNADNVQCJBOCB-MRVPVSSYSA-N	256.645	1.923	50	40	CDGB	
Cc1ccc(C(=O)N/N=C\c2ccc(O)cc2O)cn1	522963	PBVOEHMHRADGQI-PXNMLYILSA-N	271.276	1.565	50	40	CDGB	
Cc1ccc(OCC(=O)NNC(=O)c2ccccc2)cc1	68933	PWRAWWRJSMOUKA-UHFFFAOYSA-N	284.315	1.835	50	40	CDGB	
O=C1NCCC[C@H]1C(=O)N/N=C/c1cccc2ccccc12	59461543	FUDNJGXQWRNVPF-SKCQWOFPSA-N	295.342	1.816	50	40	CDGB	
CN(CCCl)/N=N\c1nc2c(O)ncnc2[nH]1	104368836	VBYTUHRZVFSENA-PFONDFGASA-N	255.669	1.228	50	40	CDGB	
O=CNNc1ccc(NC(=O)c2ccc3[nH]nnc3c2)cc1	2505883	PZUSXBRSLROIMN-UHFFFAOYSA-N	296.290	1.283	50	40	CDGB	
NNC(=O)c1nc(-c2ccccc2)oc1N1CCCCC1	41154314	XRHHQRVLGQZNLT-UHFFFAOYSA-N	286.335	1.935	50	40	CDGB	
O=C(/C=C/c1ccco1)NNC(=O)c1ccncc1	569226	NLFWBBJZZIIPLB-ONEGZZNKSA-N	257.249	1.149	50	40	CDGB	
NC(=S)NNC(=O)c1ccc(C(F)(F)F)cc1	166033	RQAKSLMECMNKGF-UHFFFAOYSA-N	263.244	1.183	50	40	CDGB	
CCOC(=O)/C(C#N)=C(\C)[C@H](CC)C(=O)OCC	1733032	WHKRUZURGGDBGZ-SPQRFVMMSA-N	253.298	1.979	50	40	CDGB	
CC(=O)Oc1ccc2occ(/C=C/C=O)c(=O)c2c1	2024639	WTNDKYAFQKVLSO-NSCUHMNNSA-N	258.229	1.930	50	40	CDGB	biogenic
C[C@@H](NC(=O)CN1CCC(O)(C#N)CC1)c1ccccc1	101470587	LGFPVSNHFIGDRU-CYBMUJFWSA-N	287.363	1.214	50	40	CDGB	
CN(C)C(=O)c1ccccc1NC(=O)CBr	35605009	LJRPHOMAEAJXOD-UHFFFAOYSA-N	285.141	1.722	50	40	CDGB	
CNC(=O)c1ccccc1NC(=O)CBr	35605143	RCBDMVZLSOHACI-UHFFFAOYSA-N	271.114	1.380	50	40	CDGB	in-vitro
C[C@H](NC(=O)CI)C1CC1	96528399	XBIBYJHJCVSYBK-YFKPBYRVSA-N	253.083	1.336	50	40	CDGB	
NNC(=O)c1c(-c2cccnc2)cnc2ccccc12	12941433	QSZGYZIPEFXMQA-UHFFFAOYSA-N	264.288	1.900	50	40	CDGB	
CCc1ccc(C(=O)NNc2ncnc3[nH]cnc23)cc1	16758195	QFIUPZNWYJWXAR-UHFFFAOYSA-N	282.307	1.672	50	40	CDGB	
CN(C)/C=N/NC(=O)[C@@H]1Cc2c(ccc3ccccc23)O1	6176745	QAJPPKBSMPMNAD-ADFUCPMPSA-N	283.331	1.764	50	40	CDGB	
C/C(=N\NC(=O)c1cccnc1)c1c(O)cc(C)oc1=O	101944864	CGMWAMNVLRVZPX-CXUHLZMHSA-N	287.275	1.203	50	40	CDGB	
O=C(NNC(=O)c1ccccc1F)c1cccs1	296406	RSWCBUDYLVUNOB-UHFFFAOYSA-N	264.281	1.962	50	40	CDGB	
C[C@@]12CN(Cc3ccccc3)C[C@@]1(C)C(=O)OC2=O	100235363	CGEZSUAGBOGSIB-GJZGRUSLSA-N	259.305	1.598	50	40	CDGB	
COC(=O)c1ccc(NC(=O)CCNC(=O)CCl)cc1	8733206	PASPNHFNNRVXKU-UHFFFAOYSA-N	298.726	1.157	50	40	CDGB	
Cc1nn(CCC#N)cc1/C=N/NC(=O)c1cccnc1	3201457	WPBDTAITVXCQKA-RQZCQDPDSA-N	282.307	1.264	50	40	CDGB	
O[C@@H]1[C@H]2[C@H]3[C@@H]4[C@H]5C[C@H]3[C@@H]1[C@@H]5[C@H]2[C@@H]4I	100938888	RXTXQWBRGIFYJK-KSJSNRBFSA-N	288.128	1.539	50	40	CDGB	
O=C(Cc1cccc2cccnc12)NNc1ncccn1	44717151	RTCOSEWKWNBSSV-UHFFFAOYSA-N	279.303	1.711	50	40	CDGB	
O=C(NNC(=O)c1cc2c(s1)CCC2)c1ccccn1	10214931	CQHYXPAAGGIALF-UHFFFAOYSA-N	287.344	1.707	50	40	CDGB	
C/C(=N\NC(=O)C(N)=O)c1cc(Cl)ccc1Cl	5163915	XUKKGQFRGVZKPV-LHHJGKSTSA-N	274.107	1.319	50	40	CDGB	
O=C1Nc2ccc(F)cc2/C1=N/NC(=O)c1ccc(O)cc1	17861401	XFOZYIOLARIYOX-UHFFFAOYSA-N	299.261	1.618	50	40	CDGB	
NNC(=O)c1ccc(Cn2cnc(Cl)c2Cl)o1	161224	DEOBYHRKIJVMRX-UHFFFAOYSA-N	275.095	1.435	50	40	CDGB	
Cc1ccc2c(c1)c1c3n2CCN(CC(=O)NN)[C@H]3CCC1	57063770	PLNKDZJXKKFRHA-HNNXBMFYSA-N	298.390	1.633	50	40	CDGB	
NNC(=O)c1cccc(COc2ccc([N+](=O)[O-])cc2)c1	2568639	DODLVWHTBNJGLS-UHFFFAOYSA-N	287.275	1.777	50	40	CDGB	
O=C(NNC(=O)c1ccccc1F)c1ccc(Cl)nc1	2627088	UBHVWBKLCAKYSV-UHFFFAOYSA-N	293.685	1.949	50	40	CDGB	
CNC(=O)NNC(=O)/C=C(\C)c1ccccc1F	48952793	XMEOKKBWFXEGSP-BQYQJAHWSA-N	251.261	1.189	50	40	CDGB	
N#CCC(=O)N/N=C/c1ccc2ccccc2c1O	3188119	ZHYLDPPCXURTIA-CXUHLZMHSA-N	253.261	1.909	50	40	CDGB	
Cc1ccccc1C(=O)NNc1ncnc2[nH]cnc12	16758286	YCPNKXJEBCBRGW-UHFFFAOYSA-N	268.280	1.418	50	40	CDGB	
COc1cccc(/C(C#N)=N\NC(=O)c2nc[nH]c2C)c1	5503826	AVSZARSFPHJLRA-PDGQHHTCSA-N	283.291	1.384	50	40	CDGB	
O=C(NNCc1ccccc1O)c1ccccc1O	1858329	SJSJXRMQLWUZCN-UHFFFAOYSA-N	258.277	1.532	50	40	CDGB	
O=C(O)COc1ccc2c(c1)CCCN2C(=O)CCl	1857524212	ZWIYQLVGARZWJJ-UHFFFAOYSA-N	283.711	1.668	50	40	CDGB	
O=C(CCC1CCCC1)NNC(=O)c1ccncc1	496841	FFRJSTBCOVRZII-UHFFFAOYSA-N	261.325	1.813	50	40	CDGB	
NC(=O)N/N=C1\[C@@H]2[C@@H]3[C@@H]4C[C@@H]2[C@@H]2[C@H]1[C@@H]3[C@@H](Br)[C@H]42	104202627	WLDWXNQDVDIUJY-GFAYJKBBSA-N	296.168	1.162	50	40	CDGB	
O=C(CCl)N1CCc2ccccc2[C@H]1C[N+](=O)[O-]	4196485	LLJKVJWAIGLKHY-LLVKDONJSA-N	268.700	1.628	50	40	CDGB	
O=C(CBr)N1CCO[C@H](c2ccccc2)C1	68890541	SNNFUZWMLVNGOH-NSHDSACASA-N	284.153	1.981	50	40	CDGB	
CSc1ccc(-c2ncc(C(=O)NN)c(C)n2)cc1	78404257	NXDWTHUSGXWNMW-UHFFFAOYSA-N	274.349	1.777	50	40	CDGB	
CCN(C(C)=O)[C@@H]1CCCC[C@H]1NC(=O)CCl	79417042	TVZDROWJFRSSFK-GHMZBOCLSA-N	260.765	1.521	50	40	CDGB	
COC(=O)[C@@H](CC(=O)CCl)NC(=O)OC(C)(C)C	83317362	WAYGRXHRWZVBEY-MRVPVSSYSA-N	279.720	1.251	50	40	CDGB	
Cc1nn(C)cc1[C@H]1C(C#N)=C(N)OC2=C1C(=O)CCC2	253394599	BHSMIHVCYDTRBV-CYBMUJFWSA-N	284.319	1.543	50	40	CDGB	
O=C(NN=Cc1ccccc1)C(=O)NN=Cc1ccccc1	13841692	GTIBACHAUHDNPH-UHFFFAOYSA-N	294.314	1.287	50	40	CDGB	
Cc1ccc(/C=C(\C#N)C(=O)N2CCOCC2)s1	4723287	FNLDBNNNAPMKTJ-DHZHZOJOSA-N	262.334	1.822	50	40	CDGB	
CC[C@H](Br)C(=O)NCc1cccnc1	266511	KZYSZCXILGELRE-VIFPVBQESA-N	257.131	1.871	50	40	CDGB	
Cn1cc(CO[C@@H](CCl)CBr)cn1	110748297	PCYZDWLLXRXNMA-MRVPVSSYSA-N	267.554	1.939	50	40	CDGB	
CNC(=O)/C(C#N)=C/c1c[nH]c2cccc(C(=O)OC)c12	49550580	UCKLOGNSWNNYHA-RMKNXTFCSA-N	283.287	1.607	50	40	CDGB	
CC(=O)N[C@@H](NC(=O)c1ccccc1)C(Cl)Cl	3137363	OGZUQVIKBHMHON-JTQLQIEISA-N	275.135	1.682	50	40	CDGB	
O/N=C(CBr)\C(CBr)=N/O	100675690	XPWGPSYCDDKUST-VHOZIDCHSA-N	273.912	1.437	50	40	CDGB	
CCOc1cc(/C=N/NC(N)=O)c2c(c1)C[C@H](C)O2	60798707	DCCOAEXPKUPCER-CUXJQWCSSA-N	263.297	1.411	50	40	CDGB	
CC(C)N(CC[C@H]1NCc2ccccc2N1)NC=O	6327514	GKCXVFKBPVBODQ-AWEZNQCLSA-N	262.357	1.289	50	40	CDGB	
COc1ccccc1C(=O)NNC(=O)OC(C)(C)C	2063531	GMPQSFFHQKIGGV-UHFFFAOYSA-N	266.297	1.865	50	40	CDGB	
NC(=O)C(=O)NN=C1CCC(c2ccccc2)CC1	4646713	JBULOLMKOGSYMD-UHFFFAOYSA-N	259.309	1.302	50	40	CDGB	
O=C(N/N=C\c1ccc[nH]1)[C@@H]1COc2ccccc2O1	31870530	BWZGDORJNPTUDJ-TUTDSIAXSA-N	271.276	1.305	50	40	CDGB	
COc1cc(/C=N\NC(C)=O)cc(OC)c1OC	31719676	AAKWIXGHVQVGOS-QPEQYQDCSA-N	252.270	1.182	50	40	CDGB	
NNC(=O)COc1c(Cl)cc(Cl)c2cccnc12	225392809	AMGIDKYUIMSYRE-UHFFFAOYSA-N	286.118	1.910	50	40	CDGB	
CCS(=O)(=O)[C@@H](Cl)[C@@H](O)c1ccc(N)cc1	96518931	QQHHCROJCCIDFV-VHSXEESVSA-N	263.746	1.302	50	40	CDGB	
O=S(OCCBr)OCCBr	1083812541	QFSARNXDSRVEBZ-UHFFFAOYSA-N	295.980	1.388	50	40	CDGB	
C/C(=N\NC(=O)C[n+]1ccccc1)c1cccc([N+](=O)[O-])c1	5829314	VJXMBPREBABTMO-FOWTUZBSSA-O	299.310	1.423	50	40	CDGB	
N#C/C(=C/c1cccn1-c1cccc([N+](=O)[O-])c1)C(N)=O	84246	OYYNUUBATBHEEZ-YFHOEESVSA-N	282.259	1.778	50	40	CDGB	
O=C(CCl)N[C@@H](Cc1ccc(F)cc1)C(=O)O	1560896	OGLQHEOJWVIYAI-VIFPVBQESA-N	259.664	1.176	50	40	CDGB	
O=C(CCCO)N/N=C/c1cccc(Br)c1	1957658	XPGIOUNXPJODRB-MDWZMJQESA-N	285.141	1.672	50	40	CDGB	
C[C@@H]1CS(=O)(=O)N(c2cccc(C(=O)Cl)c2)C1=O	11847767	UMATWJKOFMOZAS-SSDOTTSWSA-N	287.724	1.378	50	40	CDGB	
CNC(=O)NNC(=O)C1(c2ccc(F)cc2)CCCC1	48949532	RABOETZJAVLJRV-UHFFFAOYSA-N	279.315	1.598	50	40	CDGB	
COC(=O)NNS(=O)(=O)c1ccc(Cl)cc1F	7405539	LBWIPBWMRFMPFX-UHFFFAOYSA-N	282.680	1.028	50	40	CDGB	
Cc1cc(C(=O)NNC(=S)NC[C@@H]2CCCO2)cs1	8681093	XIALLCRKLCROGM-JTQLQIEISA-N	299.421	1.344	50	40	CDGB	
C#CCOc1ccc(Cl)cc1/C=C(\C#N)C(N)=O	408884559	YIFDDRLABLUVGU-UXBLZVDNSA-N	260.680	1.744	50	40	CDGB	
O=C1N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)O1	1772714768	SOSWAIWLTSGHQE-QMMMGPOBSA-N	259.183	1.883	50	40	CDGB	
COc1cc(C)c(/C=N/NC(=O)CC#N)cc1OC	6233068	JCOWSEJKKUCPJB-OVCLIPMQSA-N	261.281	1.376	50	40	CDGB	
C[C@@H](C(=O)NN)n1nc(C(F)(F)F)cc1C1CC1	2732153	JIJWRIMVAZWMRZ-YFKPBYRVSA-N	262.235	1.330	50	40	CDGB	
CO/N=C/NC(=O)/C(C#N)=C/c1ccc(OC)cc1	3189593	KUZXLGYQMKTNRI-YRNVUSSQSA-N	259.265	1.308	50	40	CDGB	
CNC(=O)[C@@]12CC[C@](C)(C(=O)[C@@H]1Br)C2(C)C	101042622	XXOXPFUKTAFSGK-UPZJHPNMSA-N	288.185	1.891	50	40	CDGB	
O=C(Cl)CCS(=O)(=O)c1ccc(F)cc1	11895989	CIFBVOHRPPJOOZ-UHFFFAOYSA-N	250.678	1.755	50	40	CDGB	
COc1ccccc1NC(=O)NNC(=S)NC(C)(C)C	408587188	SBKMWLGYPCJQJG-UHFFFAOYSA-N	296.396	1.994	50	40	CDGB	
CCS(=O)(=O)[C@H](Br)[C@@H](O)C(C)(C)C	96519138	WUPMZHVQMCYSGR-RQJHMYQMSA-N	273.192	1.549	50	40	CDGB	
C[C@H](Br)C(=O)Nc1cnn(CCF)c1	95093812	PIPRPILUJSYIAM-LURJTMIESA-N	264.098	1.575	50	40	CDGB	
C[C@H](Cl)C(=O)NCc1ccc(CN2CCOCC2)cc1	37389565	MGAPYPCKZXLASX-LBPRGKRZSA-N	296.798	1.762	50	40	CDGB	in-vitro
Cc1ccccc1C(=O)NNC(=O)c1cccn1C	13004697	YLOTYFPIKZESBG-UHFFFAOYSA-N	257.293	1.408	50	40	CDGB	
O=C(O)[C@@H](Br)Cc1cccc([N+](=O)[O-])c1	17380459	GOLFLVGUAVKJIC-QMMMGPOBSA-N	274.070	1.985	50	40	CDGB	
CC(=O)N/N=C(\C)CC(=O)NC1C2CC3CC(C2)CC1C3	100071465	WWVJAZAATFXHQT-GIJQJNRQSA-N	291.395	1.829	50	40	CDGB	
O=C(NNC(=O)c1ccc2ccccc2n1)c1cnccn1	11217557	OMNHMXZTMFNOLL-UHFFFAOYSA-N	293.286	1.100	50	40	CDGB	
N#C/C(=C\c1ccc(O)cc1O)C(=O)NC[C@H]1CCCO1	408735805	XZIOENBZZJUTIO-ASJRZHAZSA-N	288.303	1.300	50	40	CDGB	
O=C(NNc1ccc([N+](=O)[O-])cn1)OCCCl	4088309	LWWXHRWYTPVQDE-UHFFFAOYSA-N	260.637	1.282	50	40	CDGB	
CCC(=O)N[C@]1(C(F)(F)F)C(O)=NC(C)=C1C#N	4034429	DIHAKGUAKQKSFY-VIFPVBQESA-N	261.203	1.581	50	40	CDGB	
N#CC1=C(N)N[C@@H]2O[C@@H](c3ccccc3)C[C@@]12C#N	5684911	YIOHDUZZWNZGOT-MRVWCRGKSA-N	252.277	1.281	50	40	CDGB	
C[C@@H](NC(=O)NC(=O)CCl)[C@H]1C[C@H]2CC[C@H]1C2	100891539	RCZROZMKWIYPLP-XFWSIPNHSA-N	258.749	1.876	50	40	CDGB	in-vitro
Cc1cc(C)nc(NNC(=O)c2cc(Cl)ccn2)n1	21127539	ADYQFNDPLVMEOD-UHFFFAOYSA-N	277.715	1.899	50	40	CDGB	
CCN(Cc1ccccc1)C(=O)NNC(=O)c1cnccn1	32795366	ZRQJIAUDZMDDLR-UHFFFAOYSA-N	299.334	1.353	50	40	CDGB	
Cc1cc(C(=O)NNC(=O)CCCC(=O)O)cs1	2744058	SNHHKHWDALCDQQ-UHFFFAOYSA-N	270.310	1.072	50	40	CDGB	
COc1ccc(NC(=S)NNC(=O)c2ccco2)cc1	7560602	WTXPCUZRQXQDDE-UHFFFAOYSA-N	291.332	1.920	50	40	CDGB	
CC(=O)N[C@H](NC(=O)c1ccc(C)cc1)C(Cl)Cl	3109714	DUBIQBPJBLWUKA-LLVKDONJSA-N	289.162	1.991	50	40	CDGB	
O=C(NNC1=NCCCCC1)c1cccc([N+](=O)[O-])c1	3204170	FSAYOTRYZUAPRL-UHFFFAOYSA-N	276.296	1.802	50	40	CDGB	
C=CCNC(=S)NNC(=O)c1csc2c1CCCC2	2112786	DYZOJHCXFOTDHL-UHFFFAOYSA-N	295.433	1.922	50	40	CDGB	
CCn1c(=O)c2[nH]c(Cl)nc2n(C[C@H](C)Cl)c1=O	5502432	CMOMSJOQBLEYJF-YFKPBYRVSA-N	291.138	1.187	50	40	CDGB	
COc1ccc([N+](=O)[O-])cc1OCC(=O)/C(C#N)=C(/C)N	104911363	QJPUQGFNGATWJA-NTMALXAHSA-N	291.263	1.308	50	40	CDGB	
N#C/C(=C/c1ccccc1)C(=O)N1CCC(C(N)=O)CC1	3265246	COVKQCAITZCKHK-UVTDQMKNSA-N	283.331	1.317	50	40	CDGB	
C[C@H](NC(=O)C(=O)N/N=C/c1ccccn1)c1ccccc1	59516094	MBPTVJWEFZWRCM-HWQJWEFDSA-N	296.330	1.409	50	40	CDGB	
C/C=N/NC(=O)c1cc(Br)ccc1O	4263292	FXGNKNCWYDSVDX-BIIKFXOESA-N	257.087	1.890	50	40	CDGB	
C=CCNC(=S)NNC(=O)[C@@H](C)Oc1cccc(C)c1	6789257	QJKYZYDCBLCLTJ-LLVKDONJSA-N	293.392	1.444	50	40	CDGB	
CC[C@H](CCC(=O)NNC(=O)Cc1ccccc1)C(=O)O	26808097	AOFXCMKMUUTDQY-GFCCVEGCSA-N	292.335	1.268	50	40	CDGB	
CN(Cc1ccccc1)[C@@H]1CCN(C(=O)CCl)C1	79414780	YFGYPQSCYKFCLX-CYBMUJFWSA-N	266.772	1.958	50	40	CDGB	
CO[C@H]1[C@H](OC)[C@@H](Cl)[C@@H](CCl)O[C@H]1OC	5063250	YHIGKIZSRYUHDG-QKCLAQEOSA-N	259.129	1.234	50	40	CDGB	
CCc1ccc2c(c1)/C(=N\NC(=O)C1CC1)C(=O)N2	8446094	QGJVIDGMFOKWSL-UHFFFAOYSA-N	257.293	1.431	50	40	CDGB	
O=C(CN1C(=O)c2ccccc2C1=O)NCCCCl	17008434	WMPSHVXDXNHTSH-UHFFFAOYSA-N	280.711	1.028	50	40	CDGB	
CCOC(=O)NNC(=O)c1cc2ccccc2oc1=O	21771570	ZDEVLLLDHYHINC-UHFFFAOYSA-N	276.248	1.184	50	40	CDGB	
COc1ccc(OCC(=O)NNC(=O)c2ccco2)cc1	4893122	FNIJWBXLEAGVHB-UHFFFAOYSA-N	290.275	1.128	50	40	CDGB	
NNC(=O)COc1c(Cl)cc([N+](=O)[O-])cc1Cl	112392549	NDVLCJRXUHSDIN-UHFFFAOYSA-N	280.067	1.270	50	40	CDGB	
COC(=O)N/N=C(\C)c1ccc(-n2ccnc2)cc1	5282495	PMMXKYYFESLKBS-XNTDXEJSSA-N	258.281	1.952	50	40	CDGB	
O=C(Cc1cccc(F)c1)NNC(=O)c1ccccc1	8290407	NFLZUOJLYBPAQI-UHFFFAOYSA-N	272.279	1.829	50	40	CDGB	
O=C1NC(=O)[C@H](c2ccccc2)[C@@H]1Br	117747958	QOLORTABSNRPHO-SFYZADRCSA-N	254.083	1.190	50	40	CDGB	
CC1(C)OCC(CI)CO1	36460562	ZMABXOQAFQJFHK-UHFFFAOYSA-N	256.083	1.821	50	40	CDGB	
C/C(=N/NC(N)=O)C(=O)Nc1ccc(Br)cc1	4204407	ZDTGVKQJHIKJGQ-NSIKDUERSA-N	299.128	1.432	50	40	CDGB	
COC(=O)NNC(=O)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2	102365045	VURLNPVINRTZBI-ACXUVZMJSA-N	286.759	1.951	50	40	CDGB	
O=C1N(CCCl)c2ccccc2C12OCCO2	3213419	AZYDOBGWKKQBJE-UHFFFAOYSA-N	253.685	1.472	50	40	CDGB	
CCO/N=[N+](\[O-])C/[N+]([O-])=N/OCCBr	95471424	SMNPLPCWJDBZLF-XOHWUJONSA-N	271.071	1.147	50	40	CDGB	
CC(=O)N(C(C)C)[C@H]1CCCC[C@@H]1NC(=O)CCl	79417105	SWZKQRZUBOTOCY-RYUDHWBXSA-N	274.792	1.910	50	40	CDGB	
O=C1CCO[P@@](=O)(N(CCCl)CCCl)N1	96077882	VBMZHOCORXMDJU-OAHLLOKOSA-N	275.072	1.411	50	40	CDGB	world
CNC(=O)C(=O)N/N=C/c1ccc(C(C)(C)C)cc1	5383830	ZSDOIJSUBZBBLR-CXUHLZMHSA-N	261.325	1.180	50	40	CDGB	
Cc1nonc1C(=O)N/N=C/c1ccc(Cl)cc1	16265815	YXEWUESDEGHMNA-AWNIVKPZSA-N	264.672	1.795	50	40	CDGB	
COCCNC(=O)/C(C#N)=C/c1ccc2c(c1)OCO2	5006493	DJADBWRRWNPQEB-IZZDOVSWSA-N	274.276	1.085	50	40	CDGB	
O=C(CCl)N1CCCO[P@@]1(=O)NCCCl	100047290	KJRISYCCYWZCOF-HNNXBMFYSA-N	275.072	1.411	50	40	CDGB	in-vitro
CCn1c(NNC(=O)[C@@H]2C[C@H]2C)nc2ccccc2c1=O	11157434	HKEVMDDLEIEGTE-MWLCHTKSSA-N	286.335	1.516	50	40	CDGB	
Cc1cc(C)c(NC(=O)CNC(=O)CCl)c(C)c1	2619070	FNQXJKYWTSIBJX-UHFFFAOYSA-N	268.744	1.905	50	40	CDGB	
Cn1cccc1/C=N/NC(=O)[C@@H](C#N)c1ccccc1	409196966	UAZZSOLDEGDZGL-MPMPPSQCSA-N	266.304	1.783	50	40	CDGB	
CC(C)N1C(=O)/C(=N\NC(=O)C2CC2)c2ccccc21	105490557	RYLLUANBPMLONP-SSZFMOIBSA-N	271.320	1.672	50	40	CDGB	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)/N=C(\N)CCl	19851463	TZTJNOJXFIEXSW-UHFFFAOYSA-N	291.716	1.188	50	40	CDGB	
O=C(N/N=C/c1ccc2ncccc2c1)[C@@H]1CCCN1	5120361	CVWOSMCRWKZGJV-XKYMITNMSA-N	268.320	1.437	50	40	CDGB	
C/C(CC(=O)NC(C)(C)C)=N\NC(=O)c1ccccc1N	13151663	VBCAVOJJTNJKOG-VCHYOVAHSA-N	290.367	1.679	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)C(=O)NCc2ccco2)cc1	3009216	WOPGZHWXIAWEGE-RQZCQDPDSA-N	285.303	1.355	50	40	CDGB	
C/C(=N\NC(=O)c1nn(C)cc1Cl)c1ccncc1	5381655	YNDLIKZORDXGSJ-OVCLIPMQSA-N	277.715	1.623	50	40	CDGB	
CC(C)(C)OC(=O)N/N=C/c1ccc(OCC(N)=O)cc1	6262590	SYZUOTURQNZXEQ-LZYBPNLTSA-N	293.323	1.409	50	40	CDGB	
C[C@@]1(CO)CC[C@H](CO)[C@@]1(C)CBr	4137287	YNMYGKIFOPCRMB-KXUCPTDWSA-N	251.164	1.789	50	40	CDGB	
O=C(Cc1ccccc1)N/N=C\c1ccc([N+](=O)[O-])o1	6927314	NYEQVRPXDWMNHA-ZROIWOOFSA-N	273.248	1.881	50	40	CDGB	
CN(C)c1ccc(/C=N/NC(=O)c2cccnc2)o1	3084398	RMTBGDMXMXIDOO-OQLLNIDSSA-N	258.281	1.505	50	40	CDGB	
CCc1noc(C)c1C(=O)NNC(=O)c1ccccc1	8350232	ZBJMXKFQMHBMSU-UHFFFAOYSA-N	273.292	1.620	50	40	CDGB	
O=C(NN=C(CCl)CCl)c1ccc(O)cc1	100244252	NZUCARXNUNVPMU-UHFFFAOYSA-N	261.108	1.956	50	40	CDGB	
CN(C)c1cc2[nH]c(O)nc2cc1NC(=O)CCl	408526213	AIZQOVSUPYEYBW-UHFFFAOYSA-N	268.704	1.512	50	40	CDGB	
CNC(=S)NNC(=O)COc1ccc(C(C)(C)C)cc1	6563523	KIFORFUFXMWUSE-UHFFFAOYSA-N	295.408	1.488	50	40	CDGB	
N#C/C(=C\c1ccccc1OCC(N)=O)C(=O)N1CCCC1	409369439	NQUOJUOSBUWJDM-UKTHLTGXSA-N	299.330	1.080	50	40	CDGB	
CC(=O)N(C(C)C)[C@@H]1CCCN(C(=O)CCl)C1	79417074	NHKJRCSGXFVVKK-LLVKDONJSA-N	260.765	1.473	50	40	CDGB	
N#CC(C#N)=C(N)/C(C#N)=C/c1ccc2c(c1)OCO2	802604	PRSJYDKAJLDFMI-XCVCLJGOSA-N	264.244	1.582	50	40	CDGB	
C[C@@]1(O)[C@H]2[C@H]3C[C@H]4[C@H]5[C@@H]3[C@H]1[C@@](O)([C@H]5Br)[C@H]24	252426996	QPWVLPJYSXVTHC-SLJBHAHFSA-N	271.154	1.004	50	40	CDGB	
O=C(CSc1ncccn1)N/N=C/c1cccnc1	204937	IOCCWLYZCPZLLM-LZYBPNLTSA-N	273.321	1.114	50	40	CDGB	
COc1cc([N+](=O)[O-])cc(C(=O)O)c1OC(C)=O	100684510	IPMXIJBSFSDMEZ-UHFFFAOYSA-N	255.182	1.227	50	40	CDGB	
Cc1cc(C(=O)NN[C@H](C(N)=O)c2ccccc2)c(C)o1	26223710	RXJVYLYFSUZKAD-ZDUSSCGKSA-N	287.319	1.357	50	40	CDGB	
N#C[C@@]1(O)CCCN(C(=O)OCc2ccccc2)C1	100638163	PBMRPELQBJLFNH-AWEZNQCLSA-N	260.293	1.674	50	40	CDGB	
COc1cc2cc(C(=O)NN)sc2cc1OC	62709793	DMGLYWYXVRFJKG-UHFFFAOYSA-N	252.295	1.522	50	40	CDGB	
CC(=O)N(CC1CCN(C(=O)CCl)CC1)C(C)C	79417097	MKLBXEDUKFZDJH-UHFFFAOYSA-N	274.792	1.721	50	40	CDGB	
Cc1ccc(-c2n[nH]c(C(=O)NN)c2Br)cc1	76500189	MIYWHHZZGNDKTO-UHFFFAOYSA-N	295.140	1.751	50	40	CDGB	
Cc1ccc([C@H](O)[C@@H](Br)S(C)(=O)=O)cc1	96519026	QDCLXPFJNXXQHC-UWVGGRQHSA-N	293.182	1.794	50	40	CDGB	
CCOC(=O)/C=C1/SCC(=O)N1CCBr	100193338	XTXPYSSPMHXYKG-VMPITWQZSA-N	294.170	1.361	50	40	CDGB	
O=C(O)COc1ccccc1/C=N\NC(=O)c1cccnc1	19850247	ZBONYXDQBSSYKN-MFOYZWKCSA-N	299.286	1.309	50	40	CDGB	
COC(=O)NNS(=O)(=O)c1ccc2ccccc2c1	7405500	FGZQAJKJBHSWGD-UHFFFAOYSA-N	280.305	1.389	50	40	CDGB	
CC(=O)NNC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl	282008	FVKDDNPRHMPJBR-ZCFIWIBFSA-N	291.134	1.928	50	40	CDGB	
O=C(O)[C@H]1CCCC[C@@H]1C(=O)OCCBr	3843331	FASMJWBFIFTBBL-YUMQZZPRSA-N	279.130	1.816	50	40	CDGB	
CNC(=O)N/N=C1/CCSc2c(F)cccc21	63419177	ZPOSUSMYWYKQFY-ZROIWOOFSA-N	253.302	1.955	50	40	CDGB	
COc1ccc(/C=C(\C#N)[C@@H](N)C(C#N)C#N)cc1	22213293	HIQSPHBNEYHBSB-JBNJFFQFSA-N	252.277	1.593	50	40	CDGB	
CCOC(=O)c1ccc(NC(=O)NNC(=O)OC)cc1	24973521	LCIISQTYIIDUIK-UHFFFAOYSA-N	281.268	1.256	50	40	CDGB	
N#C/C(=C\c1ccccc1)C(=O)NC[C@H]1CCCO1	3253117	CRIJCIUXQNALSR-KADHNRKRSA-N	256.305	1.889	50	40	CDGB	
Cc1ccc(NCC(=O)N/N=C/c2ccc(O)c(O)c2)cc1	223545	GNZYCPSYPKSKNZ-GIJQJNRQSA-N	299.330	1.968	50	40	CDGB	
Cc1cccc(CN2CCN(C(=O)CCl)CC2)c1	20268087	DVBSBXBABNLMIS-UHFFFAOYSA-N	266.772	1.878	50	40	CDGB	
CC(C)CCNC(=O)CI	1591782	CNXNFDBAJBXXLH-UHFFFAOYSA-N	255.099	1.584	50	40	CDGB	
N#CC(C#N)=C(N)[C@@]1(C#N)O[C@H]1c1cccc([N+](=O)[O-])c1	35324032	BTSSXYMOYDDSNZ-QWHCGFSZSA-N	281.231	1.188	50	40	CDGB	
O=C1O[C@@H]2[C@H](I)[C@@H]3[C@H]4CC[C@@H]3[C@@H]1[C@H]24	104271900	AXJLIBVTGUIXGP-HJHQGIRWSA-N	290.100	1.617	50	40	CDGB	
O=C(NNC(=S)N[C@@H]1C[C@H]2C=C[C@H]1C2)c1cccnc1	100242784	ASJKZPIBOOENIN-JBLDHEPKSA-N	288.376	1.155	50	40	CDGB	
COc1ccccc1C(=O)NNC(=S)NCC(C)C	6827132	RYUYRIYKVNGQFH-UHFFFAOYSA-N	281.381	1.460	50	40	CDGB	
O=S(=O)(NC1CC1)c1ccc(CCCl)cc1	20190673	XIUXSXKENAVKLD-UHFFFAOYSA-N	259.758	1.909	50	40	CDGB	
CC(C)(C)OC(=S)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl	40167651	ZGDRQBLIBRONQY-NKWVEPMBSA-N	285.818	1.080	50	40	CDGB	
CC1=C(/C(C)=N/NC(=O)C(N)=O)Sc2ccccc2N1	5722317	TXSUNIOBTNXCJC-LZYBPNLTSA-N	290.348	1.413	50	40	CDGB	
C[C@H]1C[C@@H]1C(=O)NNC(=O)c1ccc(Br)cc1	17330729	HPAIGOCGEIBNLL-XVKPBYJWSA-N	297.152	1.866	50	40	CDGB	
Cc1ccc(NC(=O)C(=O)N/N=C/c2ccco2)cc1C	5546989	JFGRAEDKGDZZPA-CXUHLZMHSA-N	285.303	1.985	50	40	CDGB	
Cc1ccc(C(=O)NNC(=O)c2ccccc2C(=O)O)cc1	60872	WGJRDJZEDCQUGM-UHFFFAOYSA-N	298.298	1.768	50	40	CDGB	
C[C@H](Cl)C(=O)N[C@@H](CO)Cc1ccc(Cl)cc1	1857795186	SAJKLTUJSCIVPD-GZMMTYOYSA-N	276.163	1.987	50	40	CDGB	
NC(=O)N/N=C1\[C@@H]2C[C@H]3C[C@@H]1C[C@@H](C3)[C@@H]2Br	100693465	PPPMVQHIYNKBTH-SQXDPSGGSA-N	286.173	1.840	50	40	CDGB	
NNC(=O)c1ccc(Cn2cc(Cl)cn2)cc1	2578444	GVGPODSRQYHTNM-UHFFFAOYSA-N	250.689	1.188	50	40	CDGB	
NNC(=O)c1ccc(NCc2ccc3c(c2)OCO3)cc1	4108401	LFKHCWUURYIBTR-UHFFFAOYSA-N	285.303	1.631	50	40	CDGB	
O=C(CNC1CCCCC1)N/N=C/c1cccc(O)c1	409380521	NDUNDEKXFJOFDW-LICLKQGHSA-N	275.352	1.765	50	40	CDGB	
C[C@@H](NC(=O)OC(C)(C)C)C(=O)NNc1ccccn1	71624646	JWMMKCNHXSBARG-SECBINFHSA-N	280.328	1.438	50	40	CDGB	
Cc1cc(=O)c2cc(C(F)(F)F)ccc2n1CC(=O)NN	40175540	IHICSHABMPRYJT-UHFFFAOYSA-N	299.252	1.319	50	40	CDGB	
CC1(COC(=O)CCl)C(=O)c2ccccc2C1=O	5414868	FLEZMEJUKHDOOU-UHFFFAOYSA-N	266.680	1.854	50	40	CDGB	
CC(=O)NNC(=O)c1ccc(-n2c(C)ccc2C)cc1	83957	DSZBJMSILUZFNO-UHFFFAOYSA-N	271.320	1.875	50	40	CDGB	
CC(=O)NNc1nc(C2=C(O)CCCC2=O)cs1	31806753	LBOVWTIRZJTWFW-UHFFFAOYSA-N	267.310	1.628	50	40	CDGB	
Cc1cc(C)nc(NNC(=O)Nc2cccnc2)n1	24577129	BKTQEYHZAMOPPW-UHFFFAOYSA-N	258.285	1.637	50	40	CDGB	
N#Cc1ccc(C(=O)N/N=C/c2cccnc2)cc1	57787033	IWVDFGPXPYPBIK-LICLKQGHSA-N	250.261	1.717	50	40	CDGB	
O=C(NNC(=O)C1CC1)c1csc(-c2ccco2)n1	29509672	JRALCJXWOIKJDP-UHFFFAOYSA-N	277.305	1.574	50	40	CDGB	
CCc1sc(C(=O)NNC(=O)[C@@H]2CCOC2)cc1C	49341001	YDKDCONKEDUNGH-SECBINFHSA-N	282.365	1.416	50	40	CDGB	
CC(NNC(=O)c1ccco1)=C1C(=O)CC(C)(C)CC1=O	6294065	DDXRFEICICDCBR-UHFFFAOYSA-N	290.319	1.746	50	40	CDGB	
CNC(=S)NNC(=O)CSCc1ccccc1F	7059034	OVBWFEMGBCPPKF-UHFFFAOYSA-N	287.385	1.184	50	40	CDGB	
O=C(CNc1ccccc1)NNC(=O)[C@H]1CC=CCC1	8729037	OELKSTPRCWMUMF-LBPRGKRZSA-N	273.336	1.602	50	40	CDGB	
CC[C@H](C)NC(=O)C(=O)N/N=C/c1cccc(Cl)c1	408963616	HQXNVYBSZVVXSE-HVIDBACLSA-N	281.743	1.705	50	40	CDGB	
CCN(CC)C(=O)[C@H]1CCCN1C(=O)CBr	72207513	HUTPSBHBXCBNMU-SECBINFHSA-N	291.189	1.241	50	40	CDGB	
O=C(NN[C@H]1OC(=O)c2ccccc21)c1ccncc1	5498846	DRCFAMMBPPPPNW-ZDUSSCGKSA-N	269.260	1.185	50	40	CDGB	
CC(C)(C)C(=O)Nc1ccc(Cl)cc1B(O)O	169748196	GIAJZMJDKJWGNY-UHFFFAOYSA-N	255.510	1.004	50	40	CDGB	
C[C@H](Cl)C(=O)N1CCN(c2ccccc2O)CC1	37497784	NSASSQITGUVWTJ-JTQLQIEISA-N	268.744	1.668	50	40	CDGB	in-vitro
CN(C)C(=O)c1ccc(NC(=O)CBr)cc1	35605340	JIXRAPVRBOYMPP-UHFFFAOYSA-N	285.141	1.722	50	40	CDGB	
CCCC(=O)NNC(=S)NCc1ccc(C)cc1	6397319	AVPXSRBBUVIGJR-UHFFFAOYSA-N	265.382	1.790	50	40	CDGB	
O=C(NNC(=O)c1cccc2cccnc12)c1ccco1	14113978	GPKZTARSGXQACP-UHFFFAOYSA-N	281.271	1.903	50	40	CDGB	
N#C/C(=C/c1c[nH]c2ccccc12)C(=O)NC(N)=O	409248360	FSSPHZDZAPNBNK-YVMONPNESA-N	254.249	1.270	50	40	CDGB	
COC(=O)C1=C(CCl)NC(=O)N[C@H]1c1ccoc1	96515895	UMNWMSUYQRSFGH-VIFPVBQESA-N	270.672	1.299	50	40	CDGB	
C[C@H]1[C@@H]2C[C@H]3[C@H](OC(=O)[C@H]13)[C@@H]2I	5046431	DJUDGPJYQLDVSW-OFJXFDQISA-N	278.089	1.617	50	40	CDGB	
COc1ccc(/C=C(/C#N)C(=O)NC[C@H]2CCCO2)cc1	16157383	SZGWTNHJBDUMKP-UZGISAJGSA-N	286.331	1.897	50	40	CDGB	
COCCNC(=O)C/C(C)=N/NC(=O)c1cccs1	100510228	RDQGZLZKKPXYIS-NTEUORMPSA-N	283.353	1.007	50	40	CDGB	
COC(=O)/C(=N\NC(=O)c1cccc(O)c1)C(F)(F)F	12417249	GBKRGFZHJJWAPD-OVCLIPMQSA-N	290.197	1.213	50	40	CDGB	
Cc1ccsc1/C=N/NC(=O)C(=O)NC1CCCCC1	59435534	UIUMIMBZTRKSCY-OQLLNIDSSA-N	293.392	1.956	50	40	CDGB	
Br[C@@H]1[C@@H]2[C@H]3[C@@H]4[C@@H]1[C@H]1[C@@H]2C2(OCCO2)[C@@H]3[C@H]41	104284590	JCNSSYSVLNRDSQ-AYWWKLQASA-N	269.138	1.491	50	40	CDGB	
Cn1cccc1/C=N\NC(=O)c1ccc2c(c1)OCO2	32220703	AGBCHNNFRBOVEJ-NVNXTCNLSA-N	271.276	1.518	50	40	CDGB	
O=C(N/N=C\c1ccncc1)[C@@H](O)c1ccccc1	33314653	AJSAVEBOMOLRGP-ATTDUZETSA-N	255.277	1.265	50	40	CDGB	
CC(=O)N/N=C/c1ccc2c(c1)OCC(C)(C)CO2	225371022	PMZUCDSNLYSVDE-VIZOYTHASA-N	262.309	1.954	50	40	CDGB	
CC1(C)OB(c2cnn(CCCl)c2)OC1(C)C	202021926	MNLBIEQCFOQFIM-UHFFFAOYSA-N	256.542	1.421	50	40	CDGB	
O=C(NN=Cc1ccc(Br)cc1)c1nc[nH]n1	16401314	DILQEBVWHRIMHE-UHFFFAOYSA-N	294.112	1.331	50	40	CDGB	
CC(C)(CC(=O)O)CC(=O)NNC(=O)c1ccccc1F	16479350	MUWYILBFGKRPHL-UHFFFAOYSA-N	296.298	1.478	50	40	CDGB	
COc1cc(/C=N/C(C#N)=C(\N)C#N)cc(OC)c1OC	100329784	LKYFAOOOYGQZSO-HTHFCERXSA-N	286.291	1.349	50	40	CDGB	
O=C(N/N=C/c1ccc([N+](=O)[O-])c(O)c1)c1cccnc1	44965631	YSICXSNJENXGFA-VIZOYTHASA-N	286.247	1.459	50	40	CDGB	
CC(=O)Oc1ccc(N2C(=O)C[C@H](Cl)C2=O)cc1	2586574	NCOSMOMALPHEFV-JTQLQIEISA-N	267.668	1.483	50	40	CDGB	
CCN(CC)c1ccc(C(=O)NNC(=O)CCl)cc1	4147104	FMMLCTMQXURXDI-UHFFFAOYSA-N	283.759	1.533	50	40	CDGB	
N/C(=N\NC(=O)c1ccccc1N)c1ccc(F)cc1	46085269	KFJZAKOYUJHOCX-UHFFFAOYSA-N	272.283	1.458	50	40	CDGB	
CCOc1ccc(S(=O)(=O)NCCCl)cc1	2026453	NEERSNGYCUBMHF-UHFFFAOYSA-N	263.746	1.602	50	40	CDGB	
COc1ccc(/C(C)=N/NC(=O)CC2(C)OCCO2)cc1	59502736	KMCUSDCARPEKRX-LFIBNONCSA-N	292.335	1.689	50	40	CDGB	
COc1ccc(Br)cc1/C=N/NC(=O)CC#N	59371318	RFXSNUHSSMCHDH-VGOFMYFVSA-N	296.124	1.821	50	40	CDGB	
COC(=O)c1ccc(N/C=N/C(C#N)=C(\N)C#N)cc1	20389888	UBQUWXFNZAHHNQ-QXMHVHEDSA-N	269.264	1.131	50	40	CDGB	
CC(C)=NNC(=O)CCC(=O)NCc1ccccc1	4523934	SOHYWMTYFHDMOO-UHFFFAOYSA-N	261.325	1.595	50	40	CDGB	
CC[C@H](Oc1ccc(C)c(C)c1)C(=O)NNC(=S)NC	6678174	NXPXPEKOOPAHFI-LBPRGKRZSA-N	295.408	1.586	50	40	CDGB	
COc1ccc(/C=C(\C#N)C(N)=O)c(Cl)c1OC	96404663	AJNDBWFRGQVENC-VMPITWQZSA-N	266.684	1.749	50	40	CDGB	
N#C/C(=C1\CCCN1)S(=O)(=O)c1ccccc1F	67340856	IQXXVZXXANXHLF-BENRWUELSA-N	266.297	1.718	50	40	CDGB	
CCOC(=O)/C(C#N)=C/N1CCNc2ccccc21	31343134	BMVPZMMXQCAFDS-ZHACJKMWSA-N	257.293	1.889	50	40	CDGB	
CCc1ccc(C(=O)NN)n1Cc1ccc(F)cc1	226022505	LVELYWVASPPMMB-UHFFFAOYSA-N	261.300	1.841	50	40	CDGB	
CCS(=O)(=O)[C@@H](Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1	96518925	VHGYXNHUVMHEDZ-NXEZZACHSA-N	293.728	1.628	50	40	CDGB	
O=C(CBr)NC[C@@H](O)c1ccc(F)cc1	95097928	MQRYHGKVQWMJCC-SECBINFHSA-N	276.105	1.370	50	40	CDGB	
N#CC1=C(N2CCOCC2)c2cc3c(n2C1=N)CCCC3	4127568	SBJYQYHNBKDSOG-UHFFFAOYSA-N	282.347	1.773	50	40	CDGB	
CC(=O)N/N=C/c1cc2c(cc1Br)OCO2	5283459	PIWAMXNOXXHSAE-UUILKARUSA-N	285.097	1.648	50	40	CDGB	
COc1ccc(NC(=S)NNC(C)=O)c(OC)c1	6317940	CPTUIIGQJMIDBU-UHFFFAOYSA-N	269.326	1.041	50	40	CDGB	
O=C(NNC(=O)c1cc2ccccc2o1)c1ccccn1	14117718	RXZBPFCQXDXGGB-UHFFFAOYSA-N	281.271	1.903	50	40	CDGB	
CCN(CC)c1ccc(/C=N\NC(=O)C[N+](C)(C)C)cc1	31937782	CCHFEWVUEHPWSA-ATVHPVEESA-O	291.419	1.689	50	40	CDGB	
NNC(=O)c1ccc2nc3c(nc2c1)[C@@H]1CC[C@@H]3C1	217621679	RELUEYMVZKKWIF-HTQZYQBOSA-N	254.293	1.598	50	40	CDGB	
COc1ccccc1NCC(=O)N/N=C\c1ccncc1	30885363	JOLSJUBVJOKHPC-ZDLGFXPLSA-N	284.319	1.652	50	40	CDGB	
CCOCCCn1c(CCl)cnc1S(C)(=O)=O	47219297	MOVKHQPIXPSSJG-UHFFFAOYSA-N	280.777	1.452	50	40	CDGB	
CCCOCc1cc(C(=O)NN)ccc1OCC	224701989	VXEOYJKGHDKQNR-UHFFFAOYSA-N	252.314	1.615	50	40	CDGB	
COc1ccc(Nc2nc(CC(=O)NN)cs2)cc1	223451151	LWDIGPJTHFIFED-UHFFFAOYSA-N	278.337	1.428	50	40	CDGB	
CC(C)(C)[C@@H](O)[C@H](Br)S(C)(=O)=O	96519057	JVVGDXVVQIXTTQ-NTSWFWBYSA-N	259.165	1.159	50	40	CDGB	
COc1ccc([C@@H]2CS(=O)(=O)C[C@H]2Cl)cc1	5675922	XUJICAYIXOWBFT-WDEREUQCSA-N	260.742	1.815	50	40	CDGB	
CC1=C(C#N)C(=O)N(C)C(=O)/C1=C\NCc1ccccc1	19593937	PWWBIGORRVPYDI-UVTDQMKNSA-N	281.315	1.499	50	40	CDGB	
C/C(=N\NC(=O)Cc1c(O)n[nH]c1C)c1ccc(O)cc1	55964	YPGSIQWCMDLPLB-OVCLIPMQSA-N	288.307	1.212	50	40	CDGB	
CCCOC(=O)[C@H](F)[C@@H](Br)C(=O)OCCC	1556686	HRAOPKGWPNDMLC-HTQZYQBOSA-N	299.136	1.994	50	40	CDGB	
O=C(c1ccccc1)N1C[C@@H]2C[C@H](Br)[C@H]1[C@@H]2O	4280693	JXRJGLUSANXWQK-FIQHERPVSA-N	296.164	1.655	50	40	CDGB	
Cc1cc(C(=O)NNC(=O)c2ccc3c(c2)CCC3)on1	12690316	LHSBAEAGEHEICW-UHFFFAOYSA-N	285.303	1.547	50	40	CDGB	
CC(/C=N\Nc1ccc(C(=O)O)cc1)=N\NC(=O)CC#N	104192005	MYZPNMNTOPUKOS-IZKYPSLPSA-N	287.279	1.188	50	40	CDGB	
COc1ccc(/C(C)=N/NC(=O)c2cccnc2)c(O)c1	5163189	BCIXOKRCSKWBSL-LICLKQGHSA-N	285.303	1.950	50	40	CDGB	
O=C(NNC(=S)NC[C@@H]1CCCO1)c1cccs1	7636470	BQFXGMLJGUPFDL-QMMMGPOBSA-N	285.394	1.036	50	40	CDGB	
O=C(NNC(=O)[C@@H]1CCCC[C@H]1C(=O)O)C1CCCCC1	17024002	JFCXSGMCMKCTIL-VXGBXAGGSA-N	296.367	1.605	50	40	CDGB	
COCCNC(=O)/C(C#N)=C/C=C/c1ccccc1	3225327	KDFIWNIMLBXSHA-KBEUXKDCSA-N	256.305	1.912	50	40	CDGB	
NNC(=O)c1cc2sc(Br)cc2[nH]1	5001334	QAHIFKAJKZAGPW-UHFFFAOYSA-N	260.116	1.595	50	40	CDGB	
CC(C)(C)OC(=O)N/N=C1\C(=O)Nc2ccccc21	6168031	DDRWZMKPBXKWKJ-UHFFFAOYSA-N	261.281	1.868	50	40	CDGB	
N#CSCC1=CS(=O)(=O)C[C@@H]1Br	5613013	NIWDLKLDBJOWSW-LURJTMIESA-N	268.157	1.276	50	40	CDGB	
CCCOC(=O)[C@@H]1CCC(=O)N1C(=O)[C@@H](C)Cl	5722905	XCKNUZTXKSSGQT-SFYZADRCSA-N	261.705	1.085	50	40	CDGB	
CN1CCN(c2ccc(NC=C(C#N)C#N)cc2)CC1	15242055	KNXYZXMZMRDMRG-UHFFFAOYSA-N	267.336	1.781	50	40	CDGB	
C[C@H](Cl)C(=O)NC[C@@H]1COc2ccccc2O1	40430279	NGAXHIJVMSUPIB-DTWKUNHWSA-N	255.701	1.570	50	40	CDGB	
COc1cc(/C=N/NC(=O)C2CC2)cc(OC)c1OC	511165	DOBKFGDDIWLTPT-OVCLIPMQSA-N	278.308	1.573	50	40	CDGB	
CCN(CC)C(=O)C(=O)N/N=C/c1ccccc1F	59515446	LAGJGPNFMVDMFL-OQLLNIDSSA-N	265.288	1.144	50	40	CDGB	
O=C(CCl)N[C@H]1CCN(Cc2ccccc2)C1	12504872	HPBWRCHTSALJTF-LBPRGKRZSA-N	252.745	1.616	50	40	CDGB	in-vitro
CN(C)c1ccc(C(=O)NNC(=O)c2cccnc2)cc1	12536457	JKOYQOFMDXQKPV-UHFFFAOYSA-N	284.319	1.222	50	40	CDGB	
CC1(CC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)OCCO1	59502738	FHUMDURAOWPDJS-NTEUORMPSA-N	293.279	1.198	50	40	CDGB	
NNC(=O)c1ccn(COc2ccc(Cl)cc2)n1	2535617	OTHGUGYECQXXDG-UHFFFAOYSA-N	266.688	1.177	50	40	CDGB	
Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)Cl	2651916	ODVCCMHXEFKDBY-JTQLQIEISA-N	268.744	1.985	50	40	CDGB	
COC(=O)N/N=C/c1ccc(I)o1	23410875	UPRQANHSTDAWHU-RUDMXATFSA-N	294.048	1.574	50	40	CDGB	
C/C(=N\NC(=O)c1n[nH]nc1S)c1ccccc1	4817768	MKSRMPHRGOZUBP-KPKJPENVSA-N	261.310	1.247	50	40	CDGB	
CC(C)(C)OC(=O)NNC(=S)NC1CCCC1	6824190	NLZIMGWQKHWZHA-UHFFFAOYSA-N	259.375	1.833	50	40	CDGB	
CN(C)c1ccc(/C=N/NC(=O)COc2ccccc2)o1	408997068	QPBWWSOKAZBJAS-MHWRWJLKSA-N	287.319	1.875	50	40	CDGB	
COc1cc2c(cc1OC)/C(=N/NC(=O)C(C)C)C(=O)N2	43930173	MQCIOLNKRQRJJO-UHFFFAOYSA-N	291.307	1.132	50	40	CDGB	
CCn1ncc(/C=N/NC(=O)c2ccncc2)c1F	252498938	RRJLNEDOJUFGHS-VIZOYTHASA-N	261.260	1.201	50	40	CDGB	
Cc1[nH]nc2c1[C@@]1(C[C@H](C)N(C)C[C@@H]1C)C(C#N)=C(N)O2	434347	XOMRCAYPPKIJTK-KOSWAMCASA-N	287.367	1.402	50	40	CDGB	
O=C(N/N=C/c1ccccc1Cl)c1ccc[n+]([O-])c1	3167442	AMNFDEGHJGCFTI-OVCLIPMQSA-N	275.695	1.737	50	40	CDGB	
CC(=O)N/N=C/c1cc(C)n(-c2ccc(C(N)=O)cc2)c1C	409019098	YBFOZMNRUDYHBQ-GIJQJNRQSA-N	298.346	1.663	50	40	CDGB	
N#CC1=C(N)Oc2cc(N)ccc2[C@@H]1c1ncc[nH]1	18198860	XRCVTISHWPTWPG-NSHDSACASA-N	253.265	1.210	50	40	CDGB	
O=C(Cc1cccs1)NNC(=O)NC1CCCCC1	35623042	JKBPBZVPNUVZSP-UHFFFAOYSA-N	281.381	1.954	50	40	CDGB	
CC(=O)[C@H](Br)C(=O)Nc1ccccc1	137846481	PCQBYEKZCYYWJA-VIFPVBQESA-N	256.099	1.978	50	40	CDGB	
CC1=CC(C)(C)N(CC(=O)NN)c2cc(C)ccc21	223188430	USJWHXXPJIDROE-UHFFFAOYSA-N	259.353	1.987	50	40	CDGB	
O=C1N[C@@H](c2ccc(Br)cc2)C(=O)O1	1772714694	JBGXJWVBJKYYNY-ZETCQYMHSA-N	256.055	1.757	50	40	CDGB	
C/C(CC(=O)Nc1ccc(F)cc1F)=N\NC(=O)CC#N	19119261	ZBERIUPYIUBTPG-QGMBQPNBSA-N	294.261	1.699	50	40	CDGB	
NNC(=O)c1cc(C(F)(F)F)nc(C(F)(F)F)c1	22996438	HVYMWCONBVNTIB-UHFFFAOYSA-N	273.136	1.723	50	40	CDGB	
CC(=O)O[C@@]12C=C(C)[C@H]([C@H]3C(=O)OC(=O)[C@@H]31)C(C)(C)C2	104130639	QNAPLFAEUJGFFE-UYUMYWFVSA-N	278.304	1.610	50	40	CDGB	
CC(=O)[C@@H]1C(=O)[C@H](Cl)C(C)(C)[C@@H](Br)C1=O	222073372	BXTNYEVDTVXMFQ-HQLVHBAOSA-N	295.560	1.741	50	40	CDGB	
O=C(Cl)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	45958163	WIMYASCYTYRXDY-MRVPVSSYSA-N	281.695	1.576	50	40	CDGB	
Cc1nn(C)cc1[C@@H]1C(C#N)=C(N)OC2=C1C(=O)CCC2	253394602	BHSMIHVCYDTRBV-ZDUSSCGKSA-N	284.319	1.543	50	40	CDGB	
NNC(=O)CCCCCNC(=O)c1ccccc1Cl	2676392	DLIGIORTXKQLRS-UHFFFAOYSA-N	283.759	1.620	50	40	CDGB	
C/C(CCc1ccccc1)=N/NC(=O)C(=O)NC(C)C	59515674	SJRRTYXTZUKODO-ATVHPVEESA-N	275.352	1.636	50	40	CDGB	
COc1ccc(/C=C(\C#N)C(N)=O)c(OC(C)C)c1	171891148	CITSHUUSNZCVTR-IZZDOVSWSA-N	260.293	1.875	50	40	CDGB	
Cc1ccccc1C(=O)NNC(=O)c1cccnc1O	12947776	HJSGDJRULDVBAU-UHFFFAOYSA-N	271.276	1.170	50	40	CDGB	
CC1(CC(=O)N/N=C/c2ccc(Cl)cc2)OCCO1	5415347	ZXXPPDVCMOEXBA-OQLLNIDSSA-N	282.727	1.943	50	40	CDGB	
CC1(C)[C@]2(C)CC[C@]1(C(=O)NN)[C@@H]2Br	217601334	GLDSHPDDCUQVRD-BDODKLCJSA-N	261.163	1.566	50	40	CDGB	
BrC[C@@H]1CN=C(N2CCOCC2)S1	243981	WQXFXQDJPDZXDO-SSDOTTSWSA-N	265.176	1.185	50	40	CDGB	
CO[C@@H]1O[C@@H]([C@@H](C)Br)[C@H]2OC(C)(C)O[C@@H]21	5663717	KXFFBWOKIAEKJV-QKCLAQEOSA-N	281.146	1.661	50	40	CDGB	
Cc1ccc(Cn2nc(C)c(/C=N/NC(N)=O)c2C)cc1	3572403	MSUUQLFIHYONEU-CAOOACKPSA-N	285.351	1.859	50	40	CDGB	
O=C(CCl)N1CCN(Cc2ccc3c(c2)OCO3)CC1	20268394	PJMNMVAFIWUXCV-UHFFFAOYSA-N	296.754	1.298	50	40	CDGB	
Cc1ccc(CC(=O)NNC(=O)c2ccco2)cc1	577774	MLPKZTUFUMOGPD-UHFFFAOYSA-N	258.277	1.592	50	40	CDGB	
N#C/C(C(=O)CN1CCCC1)=C1\NC(=O)c2ccccc2N1	26463538	QAGNQNBWFAZOLE-NTCAYCPXSA-N	296.330	1.242	50	40	CDGB	
C=CCNC(=O)/C(C#N)=C\c1ccc(OC)c(OC)c1	26686809	ONYDXAJZGMYBDL-WQLSENKSSA-N	272.304	1.913	50	40	CDGB	
C/C(=N\NC(=O)CN1CCCCCC1=O)c1ccc[nH]1	57674598	HPYUHSXOGBJMJN-LFIBNONCSA-N	276.340	1.258	50	40	CDGB	
CN(C)c1ccc(C(=O)NNC(=O)Cc2ccccc2)cc1	12769178	RJSCNAWZTSRWNQ-UHFFFAOYSA-N	297.358	1.756	50	40	CDGB	
CCOC(=O)NNc1ccc2nonc2c1[N+](=O)[O-]	4131818	MMYGCHWXDWRDHW-UHFFFAOYSA-N	267.201	1.204	50	40	CDGB	
O=C(Cc1ccccc1F)NNC(=O)c1ccccc1O	5172087	CYRRWTJKVZXMSJ-UHFFFAOYSA-N	288.278	1.535	50	40	CDGB	
Cc1cc(C(=O)NNC(=O)Cc2cccs2)c(C)o1	7779551	OFPCKZCOPXWCEA-UHFFFAOYSA-N	278.333	1.962	50	40	CDGB	
Cc1nn(C)cc1C(=O)NNC(=S)Nc1ccccc1	8578330	SGADSCLONRRFKH-UHFFFAOYSA-N	289.364	1.360	50	40	CDGB	
O=C(NP(=O)(N1CC1)N1CC1)c1ccccc1	49872499	BRZOTEHEMOQUOY-UHFFFAOYSA-N	251.226	1.156	50	40	CDGB	
NNC(=O)Cc1csc(Nc2ccccc2F)n1	223450116	RFPZMYICLCAEGU-UHFFFAOYSA-N	266.301	1.558	50	40	CDGB	
O=C(NNC(=O)c1cccnc1Cl)c1cccs1	569211	ZEFHXCPCDCHQDW-UHFFFAOYSA-N	281.724	1.871	50	40	CDGB	
Cc1ccc(OCC(=O)NNC(=O)c2ccncc2)c(C)c1	569239	TYJNWHXMLYMPOF-UHFFFAOYSA-N	299.330	1.538	50	40	CDGB	
COc1ccc(/C=N/NC(C)=O)cc1Br	7946781	KQYNYLLWRYELME-WUXMJOGZSA-N	271.114	1.928	50	40	CDGB	
Cc1nn(C)c2nc(-c3ccco3)cc(C(=O)NN)c12	12394514	YGUCCRMETFDCSF-UHFFFAOYSA-N	271.280	1.140	50	40	CDGB	
COC(=O)[C@H](Br)[C@H](O)c1ccccc1	1614503	BQQYOGGLSCGZIP-RKDXNWHRSA-N	259.099	1.657	50	40	CDGB	
N#C/C(=C/c1ccccc1)C(=O)OCC(=O)N1CCCC1	3286044	ACSUMCOKBRWRQR-UVTDQMKNSA-N	284.315	1.759	50	40	CDGB	
CN(C)P(=O)(NS(=O)(=O)c1ccccc1)N(C)C	100747026	KDFLGUQSJAPXTR-UHFFFAOYSA-N	291.313	1.196	50	40	CDGB	
C[C@@H](Cl)C(=O)N1CCN(Cc2ccccc2)CC1	19803496	MYVCCLONWCATKA-GFCCVEGCSA-N	266.772	1.958	50	40	CDGB	
COC(=O)C1=C(CCl)NC(=O)N[C@@H]1c1cccc(O)c1	96515888	XAYHFGBPBJXSDW-LLVKDONJSA-N	296.710	1.412	50	40	CDGB	
COc1ccc([C@@]2(F)OC(N)=C(C#N)C2=C(C#N)C#N)cc1	100252798	LSEZOEPJNQQCOZ-OAHLLOKOSA-N	296.261	1.885	50	40	CDGB	
CS(=O)(=O)SCCOC(=O)c1ccc(N)cc1	2387130	BFIKQFVRUBGWRC-UHFFFAOYSA-N	275.351	1.118	50	40	CDGB	in-vitro
CCC1=C(C(=O)OC)[C@@H](c2ccncc2)C(C#N)=C(N)O1	4116543	BMMSCIYHAJPGQH-LBPRGKRZSA-N	285.303	1.726	50	40	CDGB	
C#CCOc1ccc(Br)cc1/C=N/NC(N)=O	6620236	UHISOARXZWBXLM-VGOFMYFVSA-N	296.124	1.463	50	40	CDGB	
O=P(NCCCl)(NCCCl)Nc1ncccn1	104083422	SWZQFYQUJJBGDK-UHFFFAOYSA-N	298.114	1.653	50	40	CDGB	
CN(C)CCNC(=O)/C(C#N)=C\c1ccc(F)cc1	4483108	WQNAVVSPCQIXDS-XFXZXTDPSA-N	261.300	1.410	50	40	CDGB	
CC(C)=NNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	4401957	FMXZSWPISWYRFD-UHFFFAOYSA-N	266.213	1.629	50	40	CDGB	
CN(C)c1ccc(/C=N\NC(=O)Cc2cccn2C)cc1	31841445	YLKKAHUYUNJFBZ-ATVHPVEESA-N	284.363	1.784	50	40	CDGB	
CC(C)Cn1c(Cc2ccco2)ccc1C(=O)NN	226031352	JDKSSNFCLFGLRL-UHFFFAOYSA-N	261.325	1.931	50	40	CDGB	
CCS(=O)(=O)[C@@H](Cl)[C@H](O)c1cccc([N+](=O)[O-])c1	96518937	VWQBIESOXMNPPL-NXEZZACHSA-N	293.728	1.628	50	40	CDGB	
Cc1nn(C)c(F)c1/C=N/NC(=O)c1c(Cl)cnn1C	252489573	JUCCMYMUCJQTBS-LNKIKWGQSA-N	298.709	1.018	50	40	CDGB	
CNC(=O)c1sc2nc(CCCCl)[nH]c(=O)c2c1C	48412300	AMBVYELOQCLZQV-UHFFFAOYSA-N	299.783	1.824	50	40	CDGB	
COC(=O)C1=C(C)NC(O)=C(C#N)[C@H]1c1cccnc1	19832306	KBZNAPSBUAXMON-GFCCVEGCSA-N	271.276	1.509	50	40	CDGB	
CC1=C(C)[C@](C#N)(C(=O)CBr)C(=N)O1	4621148	RSPPFWUWXCEECN-SECBINFHSA-N	257.087	1.762	50	40	CDGB	
Cc1cc(C)nc(NNC(=O)[C@H]2C[C@H]3CC[C@H]2C3)n1	106523791	HNJLZFVBQHJCEY-SRVKXCTJSA-N	260.341	1.973	50	40	CDGB	
O=C(NNC(=O)[C@H]1Cc2ccccc2O1)c1cccs1	29636447	VQCPKIMMORPUOD-LLVKDONJSA-N	288.328	1.513	50	40	CDGB	
COc1ccc(CN(C)C(=O)CCl)c(OC)c1OC	4205393	ONPMVHUXPXOIKC-UHFFFAOYSA-N	287.743	1.910	50	40	CDGB	
NNC(=O)c1cc(Cl)c(N2CCCCC2)c([N+](=O)[O-])c1	226242423	LTYSHLGEUQJFDB-UHFFFAOYSA-N	298.730	1.842	50	40	CDGB	
OC[C@H](I)CC(F)(F)F	72265674	VHIMDDDEWZJNRY-GSVOUGTGSA-N	253.989	1.735	50	40	CDGB	
O=C(N/N=C/c1ccccn1)[C@@H]1COc2ccccc2O1	522775	IEEDFLHSSWDALR-VEJKBTLKSA-N	283.287	1.372	50	40	CDGB	
Cc1ccc(OCC(=O)NNC(=O)C2CCC2)cc1C	32971065	HJMORVUPEFRVRY-UHFFFAOYSA-N	276.336	1.630	50	40	CDGB	
O=C1NC(=O)N(Cc2ccccc2)C[C@@H]1Br	2047966	RSAIQVSFFIVXNW-VIFPVBQESA-N	283.125	1.502	50	40	CDGB	
O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)NNC(=O)c1cccnc1	105754674	UQKAARPSWMNGFL-GVXVVHGQSA-N	273.336	1.669	50	40	CDGB	
CSc1ccc(/C=N/NC(=O)C(=O)NC(C)(C)C)cc1	59444283	YHTNDRZFOULTFC-OQLLNIDSSA-N	293.392	1.773	50	40	CDGB	
O=S(=O)(c1ccccc1)[C@@H](Cl)CN1CCOCC1	20365765	JFTIRFXJTUAUCM-GFCCVEGCSA-N	289.784	1.357	50	40	CDGB	
O=C(CCl)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1	3866172	ODAPSTWZJXRYRS-VIFPVBQESA-N	291.756	1.034	50	40	CDGB	
Cc1cc(OCC(=O)NN)c(Cl)c(C)c1Cl	66056273	PYSJGHQYTFOHCM-UHFFFAOYSA-N	263.124	1.979	50	40	CDGB	
C/C(Cc1ccccc1)=N\NC(=O)CN1CCOCC1	27534308	AZWADDKWHRMFEL-DTQAZKPQSA-N	275.352	1.053	50	40	CDGB	
COc1ccc(C(=O)N/N=C\c2cccnc2)cc1	32113231	HUDQYVNEQZZAQY-YBEGLDIGSA-N	255.277	1.854	50	40	CDGB	
CC(C)CCOC(=O)NNC(=O)c1ccccc1N	255190406	XBYFUIFLVBYXEA-UHFFFAOYSA-N	265.313	1.686	50	40	CDGB	
C/C(N)=C(\C#N)C(=O)COC(=O)c1cc2c(s1)CCC2	104383854	WPDSLHYORAMMGS-NTMALXAHSA-N	290.344	1.719	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)C(=O)Nc2ccccn2)cc1	5337305	MRGDAEBCRPWQNU-LICLKQGHSA-N	282.303	1.479	50	40	CDGB	
O=C(Cn1cncn1)N/N=C/c1cccc(Cl)c1	547510	LZGKBJIHDXHRMN-LHHJGKSTSA-N	263.688	1.082	50	40	CDGB	
CCOC(=O)C(CCCBr)C(=O)OCC	2563424	XFJBYTQAUFEFQH-UHFFFAOYSA-N	281.146	1.904	50	40	CDGB	in-vitro
C/C(=N\NC(N)=O)[C@]1(C)CC[C@@H](C(=O)O)C1(C)C	4701372	ZZTACNZCEKYVJI-WCTLAFQVSA-N	255.318	1.558	50	40	CDGB	
Cc1ccc(C(=O)NN[C@@H](C(N)=O)c2ccccc2)c(C)c1	26224436	ACFWZNSKGMKPBC-OAHLLOKOSA-N	297.358	1.764	50	40	CDGB	
N#CC1=C(SCC(N)=O)NC(=O)C[C@@H]1c1ccccc1	9089125	QTFJMWUTVDZRNF-SNVBAGLBSA-N	287.344	1.244	50	40	CDGB	
CC(=O)N/N=C(/C)c1ccc(NC(=O)C2CC2)cc1	5380947	GDOSRNDUIMOPBJ-SXGWCWSVSA-N	259.309	1.895	50	40	CDGB	
COc1ccc(CNS(=O)(=O)CBr)cc1	95455724	JBWTTXLSHPJEFN-UHFFFAOYSA-N	294.170	1.467	50	40	CDGB	in-vitro
CC(C)C[C@H](N)C(=O)NNC(=O)C1CCCCC1	49845638	SZMYABYTRPHCED-NSHDSACASA-N	255.362	1.088	50	40	CDGB	
CN1C(=O)/C(=N\NC(=O)c2ccccc2N)c2ccccc21	5687851	ICJLXDJLYCYWKE-JXAWBTAJSA-N	294.314	1.379	50	40	CDGB	
C[C@@]1(O)[C@@H]2[C@@H]3[C@@H]4C[C@@H]2[C@H]2[C@H]4[C@@H](Br)[C@]3(O)[C@H]21	169795859	QPWVLPJYSXVTHC-WSWWMNSNSA-N	271.154	1.004	50	40	CDGB	
CC[C@H](C(=O)NN)n1nc(C)c(Br)c1C	2731885	WWEISAUCSQXYBO-SSDOTTSWSA-N	275.150	1.203	50	40	CDGB	
CCOC(=O)C(=O)N/N=C/c1ccc(OCC)cc1	2284162	ZEGLWFFURSYDLU-NTEUORMPSA-N	264.281	1.099	50	40	CDGB	
COC(=O)N/N=c1/c(=O)c2cccc3cccc1c32	3371370	YUVBNLIVLBWLNT-NTCAYCPXSA-N	254.245	1.401	50	40	CDGB	
COc1cccc(OCc2cccc(C(=O)NN)c2)c1	2578462	UOOLHXFCTFFEHU-UHFFFAOYSA-N	272.304	1.878	50	40	CDGB	
CCCCCCC(=O)NNC(=S)NC[C@H]1CCCO1	6852119	DMDPZYBOONAAQI-LLVKDONJSA-N	287.429	1.631	50	40	CDGB	
COC(=O)c1nc(-c2ccccc2)oc1NNC(C)=O	72238712	WFNWGAKMJSNDHC-UHFFFAOYSA-N	275.264	1.591	50	40	CDGB	
O[C@@H]1[C@@H]2[C@H]3[C@H]4[C@@H]5C[C@@H]([C@@H]14)[C@H]2[C@H]5[C@H]3I	195528776	RXTXQWBRGIFYJK-YUQGYPOSSA-N	288.128	1.539	50	40	CDGB	
CS(=O)(=O)[C@H](Cl)C(=O)c1ccc(F)cc1	96517765	BXRUQLJOENASPG-VIFPVBQESA-N	250.678	1.618	50	40	CDGB	
CCOC(=O)[C@@H]1C=C(C#N)O[C@@H]2[C@H]1CCN2C(=O)OC	245239533	KESHMKFVFAVLSV-HBNTYKKESA-N	280.280	1.018	50	40	CDGB	
COc1cccc(C=NNC(=O)Cn2ccnc2C)c1	13110346	HWWRLLHXOPPAHV-UHFFFAOYSA-N	272.308	1.350	50	40	CDGB	
Cc1cc(=O)nc(NNC(=O)c2ccc(Cl)cc2)[nH]1	17107118	KTCUTLXOPFWUMK-UHFFFAOYSA-N	278.699	1.489	50	40	CDGB	
CC(C)Oc1cccc(C(=O)NNC(=O)c2ccncc2)c1	569082	YQJLATDDIZPQIA-UHFFFAOYSA-N	299.330	1.944	50	40	CDGB	
COc1ccc(S(=O)(=O)OCCCl)cc1	1573669	XIWYUHBMTZOHHF-UHFFFAOYSA-N	250.703	1.639	50	40	CDGB	
C[C@H](Oc1ccc(C(=O)c2ccccc2)cc1)C(=O)NN	3282569	REPMTIVSOAPCHE-NSHDSACASA-N	284.315	1.675	50	40	CDGB	
O=C(CCCCl)NC1=NN(c2ccccc2)C(=O)C1	1811392	WDBDIEWSGWBKNA-UHFFFAOYSA-N	279.727	1.872	50	40	CDGB	
COC(=O)/C(C#N)=C\c1cc2c(cc1[N+](=O)[O-])OCO2	5914296	CLUAMHXOLBPWKT-WAPJZHGLSA-N	276.204	1.403	50	40	CDGB	
Cc1ccc(S(=O)(=O)NNC(=O)C(C)C)s1	9513181	SQKCJOBNWCYUNQ-UHFFFAOYSA-N	262.356	1.022	50	40	CDGB	
C=C(C)CNC(=S)NNC(=O)c1cc(C)oc1C	8685450	COCGMXVPVISZST-UHFFFAOYSA-N	267.354	1.581	50	40	CDGB	
Cc1ccc(/C=C(/C#N)C(=O)NC[C@@H]2CCCO2)o1	33934021	MISANQOGPPLWIM-YLBKJLTLSA-N	260.293	1.790	50	40	CDGB	
CCN(CC)Cc1nnc2sc(CCl)nn12	71260581	LGIOOHMGVXXMMJ-UHFFFAOYSA-N	259.766	1.766	50	40	CDGB	
O=C(c1ccccc1)N1CCN(CCCl)CC1	12375893	KAZROIOTLYPWKQ-UHFFFAOYSA-N	252.745	1.683	50	40	CDGB	
C[C@@H](c1ccccc1)C1C(C#N)=C(N)OC(N)=C1C#N	348543	AANANKZHDRUXNC-VIFPVBQESA-N	266.304	1.824	50	40	CDGB	
CC1(C)[C@]2(C(N)=O)CC[C@@]1(C)C(=O)[C@H]2Br	7260336	NXPBLXPMYYYVMM-LIEZGIJOSA-N	274.158	1.631	50	40	CDGB	
O=C(OCC#CCCl)c1ccc([N+](=O)[O-])cc1	2335855	MZPXFYZLZQQVRD-UHFFFAOYSA-N	253.641	1.994	50	40	CDGB	
O=C(NNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)c1cccs1	4657080	DBRWFJAGJJIIRW-BDAKNGLRSA-N	296.348	1.400	50	40	CDGB	
CCS(=O)(=O)[C@H](Cl)[C@H](O)c1cccc(F)c1	96518956	IXPIHLOAJMUFGF-ZJUUUORDSA-N	266.721	1.859	50	40	CDGB	
CC(=O)Nc1ccc(C(=O)NNC(=O)c2ccccc2)cc1	493285	GGPXTXMUNALUQV-UHFFFAOYSA-N	297.314	1.720	50	40	CDGB	
O=C(NNC(=O)[C@@H]1CC=CC[C@H]1C(=O)O)c1ccccc1	2758401	ZWPNMZGRWCHVDS-VXGBXAGGSA-N	288.303	1.115	50	40	CDGB	
CCCOC(=O)[C@@H](F)[C@H](Br)C(=O)OCCC	1556685	HRAOPKGWPNDMLC-YUMQZZPRSA-N	299.136	1.994	50	40	CDGB	
CC(C)[C@@H](N)C(=O)N/N=C/c1cccc2nccnc12	5093385	MSGQPIZITRCFTM-VGTRTNLYSA-N	271.324	1.063	50	40	CDGB	
Cc1n[nH]c2c1[C@@H](c1ccc([N+](=O)[O-])o1)C(C#N)=C(N)O2	4310845	FIWVIGYQYKTRIF-SNVBAGLBSA-N	287.235	1.438	50	40	CDGB	
Cc1cc(F)ccc1NC(=O)C(=O)NNC(=O)C(C)(C)C	95985762	INFYIGXRGFWJHT-UHFFFAOYSA-N	295.314	1.266	50	40	CDGB	
O=C(N/N=C/c1ccco1)C(=O)NC1CCCCCC1	409004487	DELOCLKGGAXNOX-XNTDXEJSSA-N	277.324	1.569	50	40	CDGB	
O=C1OC(=O)c2cc(O)c([N+](=O)[O-])c3cccc1c23	97986427	UZWXOXHNLSASRH-UHFFFAOYSA-N	259.173	1.764	50	40	CDGB	
CC[C@H](C)OC(=S)N[C@H]1CS(=O)(=O)C[C@H]1Cl	242463866	DOXPDCZORWUNRJ-RNJXMRFFSA-N	285.818	1.080	50	40	CDGB	
C[C@@H]1CN(C(=O)CCl)CCN1C(=O)OC(C)(C)C	83320967	YKXABQJNCSOJOE-SECBINFHSA-N	276.764	1.693	50	40	CDGB	
CCOc1ccc(/C=C(\C#N)C(=O)NCCOC)cc1	5712612	FMHSHSSDWSTWIN-JLHYYAGUSA-N	274.320	1.755	50	40	CDGB	
Nc1nnc(CC(=O)N/N=C/C=C/c2ccccc2)s1	5600188	RDHHHOJLOGJTEC-DUEVJXGLSA-N	287.348	1.478	50	40	CDGB	
Cc1nc2ccccc2n1CC(=O)NNc1ncccn1	52410083	JXCATKOCVPOSRS-UHFFFAOYSA-N	282.307	1.278	50	40	CDGB	
C[C@H](Cl)C(Cl)(Cl)[C@H](O)NC(=O)CCl	1576973	PZWKDMNIIKKGPY-UCORVYFPSA-N	268.955	1.461	50	40	CDGB	
Cc1ccc(CC(=O)NNC(=O)c2ccccc2)cc1	6840904	MGHXSQMKMZVIKF-UHFFFAOYSA-N	268.316	1.999	50	40	CDGB	
CC(C)CCn1nc(C(=O)NN)c2ccccc2c1=O	3345144	GODPNSMQZPNGSI-UHFFFAOYSA-N	274.324	1.046	50	40	CDGB	
NNC(=O)C1CCN(C(=O)c2ccccc2Cl)CC1	66057346	DHSOSUKPPLUODW-UHFFFAOYSA-N	281.743	1.182	50	40	CDGB	
N#C[C@@H](C(=O)N/N=C/c1cccnc1)c1ccccc1	409197562	IRNNEOZWLZXADC-XWAFYUISSA-N	264.288	1.839	50	40	CDGB	
CCOC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCl	4787433	HJNHMXKZIARYOR-LLVKDONJSA-N	285.727	1.221	50	40	CDGB	
CC(C)(C)OC(=O)NOCCSSCCO	725325742	FJJVBSKVTYVXFL-UHFFFAOYSA-N	269.388	1.816	50	40	CDGB	
COc1ccc(Cl)cc1C/C=N\NC(=O)C[N+](C)(C)C	5048573	VIERFHKLHHXWKW-PXNMLYILSA-O	298.794	1.699	50	40	CDGB	
CC(C)CC(=O)NNC(=O)Cn1cnc2ccccc21	3338663	WYFGRAPSZJASAC-UHFFFAOYSA-N	274.324	1.230	50	40	CDGB	
CCCCCC[C@@H]1C[C@@H](/C(C)=N\NC(N)=O)OC1=O	4837406	BZWDETNHJPQLHP-XXKFPOPISA-N	269.345	1.933	50	40	CDGB	
Cc1ccccc1C(=O)NNC(=O)c1ccccc1[N+](=O)[O-]	46077	QMIRKOLOMCINFU-UHFFFAOYSA-N	299.286	1.978	50	40	CDGB	
COc1cccc(/C=N/NC(=O)c2ccccn2)c1OC	227878	NOONRCUCPGNUTC-LICLKQGHSA-N	285.303	1.863	50	40	CDGB	
C[N+](C)(C)C[C@@H](Br)CBr	3164413	WQSFCQGMDHMMKW-LURJTMIESA-N	259.993	1.851	50	40	CDGB	
C/C(N)=C(\C#N)C(=O)COC(=O)c1n[nH]c2ccccc12	104582858	BOJDPVVULXXQOK-NTMALXAHSA-N	284.275	1.045	50	40	CDGB	
C/C(=N\NC(=O)c1ccnn1C)c1ccc(F)cc1	5382150	ACJLOZAZTJDSJP-CXUHLZMHSA-N	260.272	1.713	50	40	CDGB	
O=C(Cc1ccc2c(c1)OCCO2)N/N=C/c1ccc[nH]1	7003899	LYGFQMJGWJJYSF-LICLKQGHSA-N	285.303	1.479	50	40	CDGB	
O=C(N/N=C\c1ccncc1)[C@H]1COc2ccccc2O1	31892729	RPWBJAXMFQMTPY-KDVQLTRESA-N	283.287	1.372	50	40	CDGB	
C[C@@H](O)C(=O)N/N=C/c1c(Cl)cccc1Cl	38796566	FJJCEYLWNXJLMS-FSJWDVFWSA-N	261.108	1.824	50	40	CDGB	
Cc1cc(C)n(CC(=O)N/N=C2/C[C@@H]3C=CC[C@@H]23)n1	138568000	OBBLDINCVVWNCZ-SWLSLZBESA-N	258.325	1.568	50	40	CDGB	
Cn1cccc1CC(=O)NNC(=O)Nc1ccc(F)cc1	3192669	ANEFHNNKJZVLGS-UHFFFAOYSA-N	290.298	1.560	50	40	CDGB	
COc1ccc(Cl)cc1C(=O)NNC(=O)C1CCC1	3560004	YMUGEKBDMZZVEA-UHFFFAOYSA-N	282.727	1.910	50	40	CDGB	
COCCOC(=O)/C(C#N)=C\c1ccc(O)c(OC)c1	6497797	UZHHCAJBBOZHLR-XFFZJAGNSA-N	277.276	1.497	50	40	CDGB	
Cc1ccc([C@H]2C[C@H]2C(=O)NNC(=S)NC2CC2)cc1	2787819	BQIDJMQZOUPMNZ-CHWSQXEVSA-N	289.404	1.756	50	40	CDGB	
Cc1ccc(S(=O)(=O)NC[C@H](Cl)C#N)cc1	1586852	XAPTWFDHJNWRNF-SECBINFHSA-N	258.730	1.404	50	40	CDGB	
O=C1OCCN(CCCl)[C@H]1Cc1ccccc1	1694654	BVKFFCBHYKMVAX-LBPRGKRZSA-N	253.729	1.695	50	40	CDGB	
COc1cc(Cl)c(/C=N/NC(N)=O)cc1OC	66202258	AGAZVNDDUZLRKD-WLRTZDKTSA-N	257.677	1.359	50	40	CDGB	
CC1=C(C#N)C(=O)N(C)C(=O)/C1=C\c1ccccc1	16694016	IEOAPBYLWSTAGY-WQLSENKSSA-N	252.273	1.909	50	40	CDGB	
NNC(=O)/C(=C/c1cccs1)NC(=O)c1ccccc1	4696850	LEOZOCAJOPAGRO-XFXZXTDPSA-N	287.344	1.509	50	40	CDGB	
C=CCNC(=S)NNC(=O)c1ccccc1OCCC	4951183	YFWZNSVLJRHVHY-UHFFFAOYSA-N	293.392	1.770	50	40	CDGB	
O=[N+]([O-])c1cccc([P@](=O)(O)c2ccccc2)c1	1583645	UKIKDEACDJBUSB-UHFFFAOYSA-N	263.189	1.816	50	40	CDGB	
O=C(O)C1=NC[C@@H](CI)S1	32117637	OEGJKOFQEVSWMK-GSVOUGTGSA-N	271.079	1.020	50	40	CDGB	
CCS(=O)(=O)[C@H](Br)C(=O)C(C)(C)C	96517897	VUZUKRASRJUSJL-ZETCQYMHSA-N	271.176	1.757	50	40	CDGB	
CO[C@]1(C(C)(C)C)OC(N)=C(C#N)C1=C(C#N)C#N	100240592	WECNXXWPYZPNIY-ZDUSSCGKSA-N	258.281	1.443	50	40	CDGB	
Cc1cccn(C(=O)CCl)/c1=N\C(=O)CCl	100375626	IDSQJCGLNOLXCN-RAXLEYEMSA-N	261.108	1.342	50	40	CDGB	
COc1ccccc1/C=C/C=N/NC(=O)C[n+]1ccccc1	2705209	OONTWLBIHHYWMP-BDNABIFJSA-O	296.350	1.798	50	40	CDGB	
O=C(NNC(=O)c1ccc[nH]1)c1cc(-c2ccccc2)on1	58381746	VNILOQKNHKQTQY-UHFFFAOYSA-N	296.286	1.745	50	40	CDGB	
COc1ccccc1C(=O)NN=C1CCN(C)CC1	55007633	VCVWSLINDXLXQY-UHFFFAOYSA-N	261.325	1.507	50	40	CDGB	
O=C(NNc1ncccn1)[C@@H]1Cc2cc(Cl)ccc2O1	46577207	LSSSUGRSJVXZHE-NSHDSACASA-N	290.710	1.577	50	40	CDGB	
CC(C)c1cc(C(=O)N/N=C/c2cccnc2)n[nH]1	13113628	XSZLRCLSGUABRE-OVCLIPMQSA-N	257.297	1.692	50	40	CDGB	
N#Cc1ccccc1N1CCN(C(=O)CCl)CC1	38778063	UPIARRWEWDORGB-UHFFFAOYSA-N	263.728	1.446	50	40	CDGB	
O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccncc1	243166	QWWUORAVCMVHAQ-LZYBPNLTSA-N	269.260	1.574	50	40	CDGB	in-vitro
O=C(CCCl)Nc1ccc(C(=O)Nn2cnnc2)cc1	14405793	OJPKAOOUUVXTER-UHFFFAOYSA-N	293.714	1.229	50	40	CDGB	
Cc1cccc(CN2CCC(CC(=O)NN)CC2)c1	15423851	YQVZPVOQJVPKLL-UHFFFAOYSA-N	261.369	1.587	50	40	CDGB	
O=C(NN=C1NCCCCN1)Nc1ccc(Cl)cc1	1643173	UCPIRBRZVLOCPN-UHFFFAOYSA-N	281.747	1.706	50	40	CDGB	
COc1ccc2cc(C(=O)NNc3ncccn3)[nH]c2c1	46728688	FLKMQFXVIHNYMF-UHFFFAOYSA-N	283.291	1.723	50	40	CDGB	
CCC(=O)NNC(=S)Nc1cc(OC)ccc1OC	6388682	IPXPDKIGKZPAHT-UHFFFAOYSA-N	283.353	1.431	50	40	CDGB	
O=C(N/N=C/c1ccco1)C(=O)N1CCCCCC1	5580733	YTMWSDZHUIYCCZ-GXDHUFHOSA-N	263.297	1.132	50	40	CDGB	
O=C(CCl)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1	7141245	NEISTALGUSTYIU-LLVKDONJSA-N	293.816	1.574	50	40	CDGB	
O=C(Cc1ccc(F)cc1)NNC(=O)NCc1ccco1	9960849	WHJNJDRTTIAPGS-UHFFFAOYSA-N	291.282	1.492	50	40	CDGB	
CCCC(=O)[C@@H](C[C@@H](Cl)[N+](C)(C)C)C(=O)O	64219927	ZNDDVCUMPVORDL-SCZZXKLOSA-O	250.746	1.718	50	40	CDGB	
CC1=CC(C)(C)N(CC(=O)NN)c2cc(F)ccc21	223825040	CJDPSHGGNNSSNK-UHFFFAOYSA-N	263.316	1.818	50	40	CDGB	
COc1cc(/C=C(/C#N)C(N)=O)ccc1OC(F)F	96997085	QHOVKWPRVBGSKS-YWEYNIOJSA-N	268.219	1.689	50	40	CDGB	
Cc1cc(C)c([N+](=O)[O-])c(C)c1/C=N/NC(N)=O	43557	IPMFBRKCLCTZLG-WLRTZDKTSA-N	250.258	1.522	50	40	CDGB	
O=C(NCc1ccco1)C(=O)N/N=C/C1CCCCC1	5514041	DYHJBFOBVBHQLC-CXUHLZMHSA-N	277.324	1.578	50	40	CDGB	
O=C(CCl)N1CCN(Cc2ccccc2F)CC1	20268519	XBWWFUVPQFYDEP-UHFFFAOYSA-N	270.735	1.709	50	40	CDGB	in-vitro
O=C(/C=C/c1ccco1)NNC(=O)Cc1ccccc1	572032	QGMZKDBMQHACFN-CMDGGOBGSA-N	270.288	1.683	50	40	CDGB	
CCOc1ccc(OCCNC(=O)CCl)cc1	8983632	JNOIZJTZJSFINW-UHFFFAOYSA-N	257.717	1.819	50	40	CDGB	
CCCNC(=O)C/C(C)=N/NC(=O)c1ccc(O)cc1O	4904412	YNVTVGGKIFDWDZ-CXUHLZMHSA-N	293.323	1.120	50	40	CDGB	
Cc1cc(C(=O)NNC(=O)c2ccccc2)ccc1[N+](=O)[O-]	3559648	ZTRARCMHQDICBT-UHFFFAOYSA-N	299.286	1.978	50	40	CDGB	
O=C(CC(=O)NNc1ccccc1)NNc1ccccc1	13957364	VWQWMWMPOCCRCI-UHFFFAOYSA-N	284.319	1.663	50	40	CDGB	
CS(=O)(=O)O[C@@H]1CCCC[C@H]1Br	4480741	YDSDLGSZVILDDE-RNFRBKRXSA-N	257.149	1.669	50	40	CDGB	
CCCNC(=S)NNC(=O)c1csc(CC)c1	6854724	KWQWZTSUZSKYET-UHFFFAOYSA-N	271.411	1.829	50	40	CDGB	
CC(=O)N(C1CC1)C1CCN(C(=O)CCl)CC1	79417141	LMKBVGRMAHFKRB-UHFFFAOYSA-N	258.749	1.227	50	40	CDGB	
COC(=O)N/N=C/c1ccc(/C=N/NC(=O)OC)cc1	358359	RCSUQSPAOHOBKS-FNCQTZNRSA-N	278.268	1.066	50	40	CDGB	
C/C(CC(=O)Nc1ccc(C)c(C)c1)=N/NC(N)=O	17211515	ISYRZTPFFRZIFH-YBEGLDIGSA-N	262.313	1.676	50	40	CDGB	
COC(=O)/C(C#N)=C/c1ccccc1OCC(=O)O	21269719	PVVIZOJYQYZKHM-UXBLZVDNSA-N	261.233	1.230	50	40	CDGB	
CC1(C)Cc2nc3sc(C(=O)NN)c(N)c3cc2CO1	331062	LUFZGUVKIIJSJK-UHFFFAOYSA-N	292.364	1.333	50	40	CDGB	
O=C(Cc1ccccc1F)NNC(=O)c1ccccc1	6270568	ZCSDDRCKAQMHAD-UHFFFAOYSA-N	272.279	1.829	50	40	CDGB	
ClCCOC[C@H]1CO[C@@H]([C@@H]2CC[C@@H]3O[C@H]3C2)O1	100934427	UOABVMCSUDYSAN-WTPMCQDGSA-N	262.733	1.551	50	40	CDGB	
C[C@@]1(O)[C@H]2[C@@H]3[C@H]4C[C@@H]2[C@H]2[C@@H]4[C@H](Br)[C@@]3(O)[C@H]21	100020150	QPWVLPJYSXVTHC-AHBMTURSSA-N	271.154	1.004	50	40	CDGB	
O=C(NNC(=O)c1ccc2c(c1)OCCO2)c1ccoc1	12982663	GMSZOGHBSWVJEV-UHFFFAOYSA-N	288.259	1.126	50	40	CDGB	
CCOC(=O)C1=C(C#N)[C@H](c2ccccc2)NC(=O)N1	65475839	XTEQPPFUCPKSFG-NSHDSACASA-N	271.276	1.381	50	40	CDGB	
NNC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1	408977460	DMZJXRZHGQYPTL-CQSZACIVSA-N	283.331	1.538	50	40	CDGB	
COc1ccc(/C=C(\C#N)C(=O)NC2CC2)cc1[N+](=O)[O-]	171752795	YRACVYAJPVXFCN-UXBLZVDNSA-N	287.275	1.789	50	40	CDGB	
COc1cc(/C=N\NC(=O)c2ccncc2)ccc1O	36487775	PSWOBQSIXLVPDV-SXGWCWSVSA-N	271.276	1.560	50	40	CDGB	
COc1cc(C(=O)NN)ccc1OCc1ccccc1	95929459	YMAQGDHMUCKFIF-UHFFFAOYSA-N	272.304	1.878	50	40	CDGB	
O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cnccn1	228571	WYNIAZGJCLHKPV-VIZOYTHASA-N	271.236	1.149	50	40	CDGB	
O=C(NCc1ccccc1)C(=O)N/N=C/c1ccco1	5603237	CVKVBKCCDYULQZ-MHWRWJLKSA-N	271.276	1.046	50	40	CDGB	
CC(=O)NC(=S)N(/N=C/c1ccccc1)C(C)=O	82405	FQCKBQFPEOJYRL-MDWZMJQESA-N	263.322	1.290	50	40	CDGB	
COC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1Cl	358346	GMEWNHAHHFAJIH-VZUCSPMQSA-N	257.633	1.938	50	40	CDGB	
CCCCCC(=O)NC(=S)NNC(=O)c1cccs1	6591932	WUIFQCKDCOGZPN-UHFFFAOYSA-N	299.421	1.964	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)CNC(=O)c2ccco2)cc1	3115441	SGGVOZOCHLEXMD-RQZCQDPDSA-N	285.303	1.468	50	40	CDGB	
O=C(N/N=C\c1ccc(O)cc1)N/N=C\c1ccc(O)cc1	59602246	UPZUZADDSBPADJ-CQRYCMKKSA-N	298.302	1.765	50	40	CDGB	
C[C@]1(O)[C@@H]2[C@H]3[C@H]4[C@@H](I)[C@@H]5[C@@H]3[C@@H]2[C@@H]5[C@@H]41	104188414	CLTFPOYVGDADLT-DSHYIICOSA-N	288.128	1.539	50	40	CDGB	
CCC(CC)=NNC(=O)CSc1ncccn1	5205601	DZBNDRFXKXXVHE-UHFFFAOYSA-N	252.343	1.861	50	40	CDGB	
CNC(=S)NNC(=O)c1csc2ccccc12	6734735	JDWBEIIFVNKBSX-UHFFFAOYSA-N	265.363	1.640	50	40	CDGB	
C/C(=N\NC(N)=O)[C@H]1C[C@H](Cc2ccccc2)C(=O)O1	4837496	HAFDDQYLSPSKDI-JOUPJPQCSA-N	275.308	1.205	50	40	CDGB	
N#C/C(=C1/CCCN1)S(=O)(=O)c1ccc(F)cc1F	98212077	MTNPVMFKOLRPAL-ZRDIBKRKSA-N	284.287	1.857	50	40	CDGB	
CC(C)(C)OC(=O)N1CCCN(C(=O)CCl)CC1	79419913	RBTZFPXNUHZJHL-UHFFFAOYSA-N	276.764	1.695	50	40	CDGB	
CS(=O)(=O)[C@@H](Cl)[C@@H](O)c1ccc([N+](=O)[O-])cc1	96518847	XLVDBUSXHDYREZ-DTWKUNHWSA-N	279.701	1.238	50	40	CDGB	
O=C(CBr)NC[C@H](O)c1ccccc1	41723352	JBYKLLBRULWGLH-VIFPVBQESA-N	258.115	1.231	50	40	CDGB	
COc1ccc(CC(=O)N/N=C/c2ccc[nH]2)cc1OC	34020	VYRLRGIZCYHWEZ-LICLKQGHSA-N	287.319	1.725	50	40	CDGB	
COc1cc(/C=N/NC(=O)CN2CCCCC2)ccc1O	175413	TZEFOTQBMFTBJY-MHWRWJLKSA-N	291.351	1.337	50	40	CDGB	
COc1ccccc1C(=O)N/N=C/c1cccn1C	6239636	XIQLARCTISLVSI-XNTDXEJSSA-N	257.293	1.798	50	40	CDGB	
CCOC(=O)C(=O)NNc1c(F)c(F)c(F)c(F)c1F	3243699	BRVJEGWLNSSMDR-UHFFFAOYSA-N	298.167	1.388	50	40	CDGB	
CC(=O)N[C@@H](NC(=O)c1ccc(C)cc1)C(Cl)Cl	3109713	DUBIQBPJBLWUKA-NSHDSACASA-N	289.162	1.991	50	40	CDGB	
CC1(CC(=O)N/N=C/c2ccc(F)cc2)OCCO1	59502745	AXCGNRLIXHPJKR-OQLLNIDSSA-N	266.272	1.429	50	40	CDGB	
C[C@@H]1C[C@H]1C(=O)NNC(=O)c1cc(-c2ccccc2)n[nH]1	17519150	UCSPBAHYJOSNPG-MWLCHTKSSA-N	284.319	1.494	50	40	CDGB	
CC[C@H](C)NC(=O)C(=O)N/N=C/c1ccc(F)cc1	408972334	RPQHWERNYNCNPJ-HVIDBACLSA-N	265.288	1.191	50	40	CDGB	
NNC(=O)c1cc(Br)c(Br)o1	85393020	MGSIAWRALKYCOG-UHFFFAOYSA-N	283.907	1.408	50	40	CDGB	
N=C(N)N/N=C(\CBr)c1ccccc1	4994188	UNSDFWBQKXBXPV-MDWZMJQESA-N	255.119	1.269	50	40	CDGB	
CCNC(=S)NNC(=O)c1ccccc1-n1cccc1	2794732	CYXMGLIMZNZKGX-UHFFFAOYSA-N	288.376	1.606	50	40	CDGB	
CCC(CC)[C@@H](Br)C(=O)NC(N)=O	3286602	SIUFOOCILGBHQB-ZCFIWIBFSA-N	251.124	1.381	50	40	CDGB	
C[C@H](Cl)C(=O)NC1=NN(c2ccccc2)C(=O)C1	39899367	ICPWBUNELMUFED-QMMMGPOBSA-N	265.700	1.480	50	40	CDGB	
CCOC(=O)NNC(=O)c1ccn(-c2ccccc2F)n1	71891743	NKSMAMOMDCVEIC-UHFFFAOYSA-N	292.270	1.402	50	40	CDGB	
NNC(=O)c1scc(Br)c1Br	85392382	UAPWTZORSFSIJJ-UHFFFAOYSA-N	299.975	1.877	50	40	CDGB	
CCCNC(=O)C(=O)N/N=C/c1ccc(C)s1	5708026	ZAMFDSIDYOTUHW-NTUHNPAUSA-N	253.327	1.033	50	40	CDGB	
CC(=O)N/N=C/c1ccccc1I	3164476	USUDOTVHHWMYOQ-IZZDOVSWSA-N	288.088	1.761	50	40	CDGB	
Cc1ccc(C(=O)NCCNC(=O)CCl)cc1	6211469	NCWIVCQNQANHCI-UHFFFAOYSA-N	254.717	1.080	50	40	CDGB	
C[C@H](NC(=O)NC(=O)CCl)[C@H]1C[C@@H]2CC[C@@H]1C2	100094048	RCZROZMKWIYPLP-SGIHWFKDSA-N	258.749	1.876	50	40	CDGB	
CCO/C(C)=N/NC(=O)c1cnn(-c2ccccc2)c1N	2585583	LCGQSAQHSIXDBZ-LICLKQGHSA-N	287.323	1.554	50	40	CDGB	
COc1ccc(NC(=O)CCl)cc1NC(C)=O	13945065	FPDZZMHUPHPBHU-UHFFFAOYSA-N	256.689	1.831	50	40	CDGB	
COc1ccc(CNC(=O)CCl)cc1[N+](=O)[O-]	5720886	XLHIGJCJVDNHGO-UHFFFAOYSA-N	258.661	1.458	50	40	CDGB	
O=C(CCc1cnn(-c2ccccc2)c1)NNC(=O)C1CC1	15663188	HRSLKPVSFUWIQP-UHFFFAOYSA-N	298.346	1.362	50	40	CDGB	
Cc1cc(SCC(=O)NN)nc(-c2ccc(F)cc2)n1	223458790	IWBQQHATIFVRJT-UHFFFAOYSA-N	292.339	1.673	50	40	CDGB	
CCOC(=O)N1CC[C@@]2(OC)OC(C#N)=CC[C@@H]12	4267958	GRSPDNHDDNFAMO-ZYHUDNBSSA-N	252.270	1.388	50	40	CDGB	
CC(C)CC(=O)NC(=S)NNC(=O)c1cccs1	6357828	SEVJFPQFBVQXSO-UHFFFAOYSA-N	285.394	1.430	50	40	CDGB	
O=C(CCl)ONc1nc2ccccc2[nH]c1=O	47843799	CGZBTDLWXKNOGE-UHFFFAOYSA-N	253.645	1.032	50	40	CDGB	in-vitro
C[C@H](C(=O)NNC(=O)c1ccc(F)cc1)n1ccnc1	44893016	FBGCSPVTGUOOQE-SECBINFHSA-N	276.271	1.044	50	40	CDGB	
CCCC(=O)NNC(=O)[C@@H](C)Oc1ccc(F)cc1	12846745	CROTZAJHIHBVLE-SECBINFHSA-N	268.288	1.541	50	40	CDGB	
O=C(NNC(=O)C1CCC1)c1cccc2cccnc12	64509285	FKQUAISHQRABJB-UHFFFAOYSA-N	269.304	1.796	50	40	CDGB	
Cn1cccc1/C=N/NC(=O)CCNC(=O)c1ccccc1	6452686	QZBMQNVYBUWGOZ-LDADJPATSA-N	298.346	1.295	50	40	CDGB	
CCOc1cc(/C=C(\C#N)C(N)=O)ccc1OC(C)=O	408759503	GFMZQCKIRMOKOG-IZZDOVSWSA-N	274.276	1.403	50	40	CDGB	
O=C(NNC(=O)C1CCCC1)Nc1cccc([N+](=O)[O-])c1	40512091	LMGFSMIGSNJBOU-UHFFFAOYSA-N	292.295	1.938	50	40	CDGB	
Cc1cc(C)n(CC(=O)N/N=C2/C[C@@H]3C=CC[C@H]23)n1	97992004	OBBLDINCVVWNCZ-DCMULQSBSA-N	258.325	1.568	50	40	CDGB	
Cc1ccc(O)c(/C=N/NC(=O)c2ccncc2)c1	3159098	KZFZUBBPNCLCIB-CXUHLZMHSA-N	255.277	1.860	50	40	CDGB	
CO[C@@H]1O[C@H]([C@@H](C)Br)[C@H]2OC(C)(C)O[C@@H]21	5663714	KXFFBWOKIAEKJV-GOFVFXDOSA-N	281.146	1.661	50	40	CDGB	
Cn1ncc(Br)c1NC(=O)CCl	160069	QQMZHRDEDIZAFK-UHFFFAOYSA-N	252.499	1.360	50	40	CDGB	
COc1cc(C(=O)NNC(C)C)cc(OC)c1OC	1671105	ZFTFLJTVUCFSRS-UHFFFAOYSA-N	268.313	1.355	50	40	CDGB	
CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)CCl)C1	79408651	OLUPNSTXKYHOFQ-MRVPVSSYSA-N	262.737	1.351	50	40	CDGB	
CC(=C/c1ccccc1)/C=N/NC(=O)C[N+](C)(C)C	4744303	FZTCVULGVOUSPA-OBHNZGETSA-O	260.361	1.898	50	40	CDGB	
Nc1nccnc1C(=O)NNc1ccccc1C(F)(F)F	12787006	MGCCZTTVYUDWJU-UHFFFAOYSA-N	297.240	1.835	50	40	CDGB	
CCC(=O)NNC(=O)C1CCN(C(=O)OC(C)(C)C)CC1	96341553	CHYYDTWQRJADHA-UHFFFAOYSA-N	299.371	1.191	50	40	CDGB	
O=C(CCl)Nc1cc2c(cc1[N+](=O)[O-])OCO2	35044896	TVJUOHOLSWOBMY-UHFFFAOYSA-N	258.617	1.501	50	40	CDGB	in-vitro
C[C@@H](Cl)C(=O)c1ccc2c(c1)n(C)c(=O)n2C	11770354	ATRAECPEHKXFDZ-SSDOTTSWSA-N	252.701	1.687	50	40	CDGB	
Cn1nnnc1[C@@H](Br)CBr	100950517	UONLLXXHONPNFV-VKHMYHEASA-N	269.928	1.041	50	40	CDGB	
CC1(C)CC(=O)C/C(=N/NC(=O)c2ccncc2)C1	100235149	YWLOJJVJYQBSDP-WJDWOHSUSA-N	259.309	1.947	50	40	CDGB	
COc1cccc(/C=N/NC(=O)C(=O)NC(C)(C)C)c1	59515996	OHQDGZSLWKRDDT-OQLLNIDSSA-N	277.324	1.060	50	40	CDGB	
N#CC1=C(NC(=O)c2ccnn2C(F)F)CCC1	6829999	XKVBWCYLRUQRSU-UHFFFAOYSA-N	252.224	1.970	50	40	CDGB	
CC1(C)CC(=O)c2c(ncnc2NC(=O)CCl)C1	408712877	YNODODGQKDMCHI-UHFFFAOYSA-N	267.716	1.809	50	40	CDGB	
CCNC(=O)C/C(C)=N/NC(=O)C1CCCCC1	4117782	QTCUYKBNMMWUJS-XNTDXEJSSA-N	253.346	1.585	50	40	CDGB	
CO[Si](OC)(OC)OCC(F)(F)C(F)F	169806567	CBPXMCSUPPYWHW-UHFFFAOYSA-N	252.236	1.278	50	40	CDGB	
Cc1c(C(=O)N/N=C/c2ccncc2)sc(N)c1C#N	6184396	PXOQIOOJUVUAKJ-REZTVBANSA-N	285.332	1.669	50	40	CDGB	
COCC(=O)N/N=C(\C)CC(=O)Nc1ccc(F)cc1	14923285	NUUMOZNJMVZONX-CXUHLZMHSA-N	281.287	1.293	50	40	CDGB	
COc1ccc(C(=O)NNC(=O)C(C)C)cc1OC	281981	NHEOREWIEHIYAR-UHFFFAOYSA-N	266.297	1.121	50	40	CDGB	
O=C(NNC(=S)N[C@H]1C[C@H]2C=C[C@H]1C2)c1cccnc1	100242788	ASJKZPIBOOENIN-NHCYSSNCSA-N	288.376	1.155	50	40	CDGB	
CN(C)c1c([N+](=O)[O-])cc(C(=O)Cl)cc1[N+](=O)[O-]	26508962	IITIVYUDBJGLSJ-UHFFFAOYSA-N	273.632	1.948	50	40	CDGB	
COC(=O)NNC(=O)COc1ccccc1Cl	6126159	GXCQHQIDJPYUOO-UHFFFAOYSA-N	258.661	1.106	50	40	CDGB	
C/C(=N\NC(=O)c1[nH]nc2c1CCC2)c1ccco1	8818039	RTSRZXJLHURSQV-RIYZIHGNSA-N	258.281	1.645	50	40	CDGB	
COc1ccc2c(c1)N(CC(=O)NN)C(C)(C)C[C@@H]2C	223189946	ZLLLMFKHHTXYON-JTQLQIEISA-N	277.368	1.777	50	40	CDGB	
CS(=O)(=O)[C@H](Cl)[C@@H](O)c1ccc([N+](=O)[O-])cc1	96518846	XLVDBUSXHDYREZ-IUCAKERBSA-N	279.701	1.238	50	40	CDGB	
Nc1ccc(C(=O)N/N=C/c2ccc(O)c(O)c2)cc1	6045215	BDUMIJUALOKHMU-LZYBPNLTSA-N	271.276	1.444	50	40	CDGB	
CNC(=O)[C@@H]1C(S)=NC(N)=C(C#N)[C@@H]1c1ccccc1	481739	UMACFRGFIPWFNX-WDEREUQCSA-N	286.360	1.168	50	40	CDGB	
O=C(Cc1cccs1)NNC(=O)c1ccccc1	6227518	INYKFVOUHFTYOW-UHFFFAOYSA-N	260.318	1.752	50	40	CDGB	
Cc1cc(NC(=O)/C(C#N)=C2\C(=O)Nc3ccccc32)no1	61720405	YDYXTXUNRAGIBM-RAXLEYEMSA-N	294.270	1.851	50	40	CDGB	
CCN1C(=O)/C(=N\NC(=O)c2ccco2)c2ccccc21	100192367	XBGQPQKIKAOEMV-SSZFMOIBSA-N	283.287	1.780	50	40	CDGB	
C/C=C/C=C/C(=O)NNC(=O)COc1ccccc1C#N	2645858	UVOULCPPOIRPII-DSXPNFDZSA-N	285.303	1.217	50	40	CDGB	
NNC(=O)c1nc2ccc(Cl)cn2c1Br	4002764	YRRMYOUDCDYHOD-UHFFFAOYSA-N	289.520	1.354	50	40	CDGB	
NC(=O)N/N=C/c1ccc(N2CCCC2)c(F)c1	409068340	ALDLDDJWYFQCFX-OVCLIPMQSA-N	250.277	1.428	50	40	CDGB	
CC[C@@H](C)NC(=O)C(=O)N/N=C/c1cccc(Cl)c1	408963619	HQXNVYBSZVVXSE-KOLYXTFFSA-N	281.743	1.705	50	40	CDGB	
CC(C)C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NN	32579477	MCRDSGNQCFLZJH-NSHDSACASA-N	283.759	1.474	50	40	CDGB	
CC[C@@H](C)OC(=S)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl	40167644	DOXPDCZORWUNRJ-GJMOJQLCSA-N	285.818	1.080	50	40	CDGB	
CCn1cc(C(=O)NN)c(=O)c2ccc(Cl)cc21	96911406	JRWQTVLXQHRTOH-UHFFFAOYSA-N	265.700	1.278	50	40	CDGB	
CC(C)(C)NC(=S)NNC(=O)c1cccc(F)c1	14894695	BDOSKSLVJRHZQV-UHFFFAOYSA-N	269.345	1.733	50	40	CDGB	
Cc1cccc(C(=O)Oc2cccc(C(=O)NN)c2)c1	226365022	CKPZGEOAPYFZRS-UHFFFAOYSA-N	270.288	1.818	50	40	CDGB	
C=CCNC(=O)C(=O)N/N=C/c1cccc2ccccc12	3057493	CQLYBKXMYSHKKC-WOJGMQOQSA-N	281.315	1.592	50	40	CDGB	
Cc1ccccc1/C=C(\C#N)c1nc(N)nc(N(C)C)n1	11297806	XGMOEBRLEIKAGC-XYOKQWHBSA-N	280.335	1.892	50	40	CDGB	
COc1ccc(C(=O)NNc2ncnc3[nH]cnc23)cc1	16758270	PGKQWGGBLRVHEP-UHFFFAOYSA-N	284.279	1.118	50	40	CDGB	
N#C/C(=C/c1cc2c(cc1[N+](=O)[O-])OCO2)C(N)=S	39334964	IECHYUPXUJNNRB-XFSBKJJWSA-N	277.261	1.517	50	40	CDGB	
COc1cccc(/C=C(\C#N)C(N)=S)c1OCC(=O)O	33689714	NGHFFCDAOQDHSI-WEVVVXLNSA-N	292.316	1.352	50	40	CDGB	
C[C@@H](NC(=O)CCl)c1ccc2c(c1)CC(=O)N2	62146697	OIUCXAHCSVZEBW-SSDOTTSWSA-N	252.701	1.597	50	40	CDGB	in-vitro
C=CCNC(=S)NNC(=O)CCc1ccc(C)o1	5555600	ZXDJPFJZDMCMAY-UHFFFAOYSA-N	267.354	1.202	50	40	CDGB	
CC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)[C@H]1C	181180	AWMHHQHWCGFEEY-ZCFIWIBFSA-N	265.338	1.042	50	40	CDGB	
CC[C@H](Br)C(=O)Nc1nnc(COC)s1	41181200	GSUFVUJLKRRYEV-YFKPBYRVSA-N	294.174	1.797	50	40	CDGB	
O=C(NNC(=O)c1cccs1)c1ccc2[nH]nnc2c1	21866884	LFKBHXISDLWJAJ-UHFFFAOYSA-N	287.304	1.094	50	40	CDGB	
O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCOCC1	152075	JPGDRZRANAJCIM-UHFFFAOYSA-N	252.226	1.426	50	40	CDGB	
O=C(NNS(=O)(=O)c1cccs1)Nc1ccccc1	8941571	MZPRCSBTYWNEBB-UHFFFAOYSA-N	297.361	1.763	50	40	CDGB	
CNC(=S)NNC(=O)[C@@H](C)Oc1ccccc1Cl	6824049	HYRHIGAVODAABW-SSDOTTSWSA-N	287.772	1.232	50	40	CDGB	
COc1cc(OC)c(CNC(=O)CCl)c(OC)c1	68583637	BGHMZXLYGGNVCA-UHFFFAOYSA-N	273.716	1.567	50	40	CDGB	in-vitro
CC(C)(C)C(=O)Nc1cccc(Cl)c1B(O)O	169994894	SPNIKRUJDDBTIY-UHFFFAOYSA-N	255.510	1.004	50	40	CDGB	in-vitro
COc1ccc(C(=O)NNc2ncnc3c2cnn3C)cc1	486245	DGMCGKDPIFLOTE-UHFFFAOYSA-N	298.306	1.129	50	40	CDGB	
COC(=O)CNC(=O)CCCC[C@H]1CCSS1	61476411	LACJSNFOSGSFAK-VIFPVBQESA-N	277.411	1.990	50	40	CDGB	biogenic
CCS(=O)(=O)C(Br)Br	1702042	OIDKDKSPBOWHOS-UHFFFAOYSA-N	265.954	1.495	50	40	CDGB	
O=S(=O)(O)SCCCNc1ncnc2ccccc12	1704387	NFOMLDHIOIKDTI-UHFFFAOYSA-N	299.377	1.968	50	40	CDGB	
CC(=O)NNC(=S)NC[C@H](Cl)Cc1cccc(C)c1	4906052	UPIUIQWERFEDEB-GFCCVEGCSA-N	299.827	1.660	50	40	CDGB	
COc1cccc(NC(=O)C(=O)N/N=C/c2ccccn2)c1	59516110	PTJPSWLBWNMCFS-LICLKQGHSA-N	298.302	1.179	50	40	CDGB	
O=C(N/N=C/c1ccco1)C(=O)NC1CCCCC1	59515590	QJOBRNXZYJJOGQ-NTEUORMPSA-N	263.297	1.179	50	40	CDGB	
CCn1cc(NC(=O)NNC(=O)OC(C)(C)C)cn1	48351012	IILKUAQZKVWVFO-UHFFFAOYSA-N	269.305	1.464	50	40	CDGB	
C[C@H](NC(=O)NNC(=O)c1ccccc1)c1ccccn1	29730058	DOMACFSSXFQDQP-NSHDSACASA-N	284.319	1.787	50	40	CDGB	
CCOC(=O)NNC(=O)c1ccc(-c2cnco2)cc1	48608903	ISJWFBNACJLFBB-UHFFFAOYSA-N	275.264	1.733	50	40	CDGB	
CCn1c(C)cc(/C=C(/C#N)C(=O)N2CCOCC2)c1C	409073389	HIUNOSSFPKXGDX-GDNBJRDFSA-N	287.363	1.891	50	40	CDGB	
CCNC(=S)NNC(=O)[C@H](C)Oc1ccc(C)c(C)c1	6843292	PKAZMRZTSGQPMT-NSHDSACASA-N	295.408	1.586	50	40	CDGB	
Cc1cc(C)c(/C=C(/C#N)C(=O)NC(N)=O)c(C)c1	409236003	DWAJZVZMZDLGJS-WDZFZDKYSA-N	257.293	1.714	50	40	CDGB	
O=C(Cc1ccc(N2C(=O)C=CC2=O)cc1)OCCCl	4698007	JLSXHMRFYVHCOT-UHFFFAOYSA-N	293.706	1.441	50	40	CDGB	
O=C(N/N=C/c1cc([N+](=O)[O-])c(O)cc1O)c1ccco1	19201956	CVIAYXXFVNTIOT-AWNIVKPZSA-N	291.219	1.363	50	40	CDGB	
Cc1c(C(=O)NN)cnn1-c1ccc(Cl)cc1	2532533	OWGYQSBCCPXQTF-UHFFFAOYSA-N	250.689	1.438	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)C(=O)NC2CCCC2)cc1	59515557	IMOMLGIMVBWERT-MHWRWJLKSA-N	273.336	1.504	50	40	CDGB	
O=C(N/N=C/c1ccccc1)C(=O)NC1CCCC1	59515556	AZIVOUFWNDLCLA-XNTDXEJSSA-N	259.309	1.196	50	40	CDGB	
COC(=O)N/N=C(\C)c1ccc(N2CCOCC2)c(F)c1	7947824	WACIXULTEGXNKU-MHWRWJLKSA-N	295.314	1.742	50	40	CDGB	
CCOC(=O)c1cnc(CBr)nc1C	72220999	POGHRDYEKIOTOH-UHFFFAOYSA-N	259.103	1.857	50	40	CDGB	
CCOc1cccc(/C=N\NC(=O)c2cccnc2)c1O	33089261	ZFULGBFZQJLCRE-YVLHZVERSA-N	285.303	1.950	50	40	CDGB	
O=S1(=O)C[C@H](Cl)[C@H](/N=C/c2ccccc2)C1	12174083	ORUZQVXHRRBZAY-ONIQWDJISA-N	257.742	1.510	50	40	CDGB	
Cc1nc2ccccn2c1C(=O)N/N=C/c1ccccn1	6210447	KFXNBSKPBRNIRO-LICLKQGHSA-N	279.303	1.802	50	40	CDGB	
C/C=N/NC(=O)CCNC(=O)c1ccc(Cl)cc1	5601373	MWGOZWGRFLEDPE-RSSMCMFDSA-N	267.716	1.582	50	40	CDGB	
O=C(N/N=C/c1ccc(O)c(O)c1)[C@@H](O)c1ccccc1	243442	LJDNPVZSXRHCRX-FSEGOYHTSA-N	286.287	1.282	50	40	CDGB	
CC(C)c1ccc2c(c1)/C(=N\NC(=O)C1CC1)C(=O)N2	12603155	SWYBAQINYXUBAU-UHFFFAOYSA-N	271.320	1.992	50	40	CDGB	
Nc1nonc1C(=O)N/N=C/c1cccc(Cl)c1	59503364	VKIHHAGBBFVITK-WLRTZDKTSA-N	265.660	1.069	50	40	CDGB	
Cn1ncc2c(NNC(=O)C3CCCCC3)ncnc21	13496863	RABHTYUUMZZASF-UHFFFAOYSA-N	274.328	1.387	50	40	CDGB	
O=C(NNC(=O)c1ccc[nH]1)c1ccc2c(c1)CCCC2	6991278	XDSIIGXPTNWBFM-UHFFFAOYSA-N	283.331	1.968	50	40	CDGB	
CCOC(=O)Cc1ccc(NC(=O)CCl)cc1	15423219	AZUCYAJMMBIRCH-UHFFFAOYSA-N	255.701	1.970	50	40	CDGB	
COc1cc(/C=C(\C#N)C(N)=C(C#N)C#N)cc(OC)c1O	97959715	UIUNLQACOKTJEH-XCVCLJGOSA-N	296.286	1.576	50	40	CDGB	
COc1ccc(/C=N/NC(=O)c2sc(N)nc2C)cc1	118966	TVVRVHOZMDRTKO-VIZOYTHASA-N	290.348	1.806	50	40	CDGB	
O=C(N/N=C\c1ccc(O)cc1O)c1ccccn1	19849604	KPWQVUHCVXDZIK-NVNXTCNLSA-N	257.249	1.257	50	40	CDGB	
CCOC(=O)NNC(=O)c1cccc(NC(=O)OCC)c1	21772355	PXTHPYAMZQTUAC-UHFFFAOYSA-N	295.295	1.646	50	40	CDGB	
O=C(CNC(=O)c1ccc(Cl)cc1)OCCCl	3159731	HKFXVVNLRUHGGV-UHFFFAOYSA-N	276.119	1.852	50	40	CDGB	
O=C(CCl)NNC(=O)c1ccc(Br)cc1	3160149	ANJMNKUMSGITKU-UHFFFAOYSA-N	291.532	1.449	50	40	CDGB	
O=C(NNC(=O)[C@H]1CCCO1)Nc1ccc(Cl)cc1	44979397	XYSVWFRUHYRTQF-SNVBAGLBSA-N	283.715	1.672	50	40	CDGB	
CC(C)N1C(=O)[C@H](C#N)C2(CCNCC2)C(C#N)=C1S	20459306	QRZLTRKAUBEWQW-JTQLQIEISA-N	290.392	1.412	50	40	CDGB	
C=CCOC(=O)/C(C#N)=C/c1ccc(OCC(=O)O)cc1	3417390	SERYJCYEXMDRIH-XYOKQWHBSA-N	287.271	1.786	50	40	CDGB	
CCC(=O)NNC(=S)NCc1ccc(Cl)cc1	6396302	FNJVWQNXHMDYLF-UHFFFAOYSA-N	271.773	1.745	50	40	CDGB	
N#CC1=C(N)n2ncnc2N[C@H]1c1ccc(Cl)cc1	18199102	FGVOYGWIMLZIIC-JTQLQIEISA-N	272.699	1.749	50	40	CDGB	
CN(C[C@H]1CCN(C(=O)CCl)C1)C(=O)OC(C)(C)C	79408726	RQMRSHLXOMNULD-SNVBAGLBSA-N	290.791	1.941	50	40	CDGB	
Cc1nc(N)sc1C(=O)N/N=C/c1ccccc1O	140613	NCFDHPCZBPOKPJ-MKMNVTDBSA-N	276.321	1.503	50	40	CDGB	
Cc1cccc(OCC(=O)NNC(=O)c2cccs2)c1	296409	RIFGXVWMJWKZGU-UHFFFAOYSA-N	290.344	1.897	50	40	CDGB	
NC(N)=NNC(=O)Nc1ccc(Cl)c(Cl)c1	6471145	ITHXPIPGDFPQLJ-UHFFFAOYSA-N	262.100	1.303	50	40	CDGB	
O=C(CNc1ccc(F)cc1)N/N=C/c1ccccn1	3244263	MVBXZULMWMKVPS-GIJQJNRQSA-N	272.283	1.783	50	40	CDGB	
C=CCNC(=S)NNC(=O)c1sccc1C	2112788	VJTXZIFSGHKYNL-UHFFFAOYSA-N	255.368	1.351	50	40	CDGB	
CCC(CC)=NNC(=O)C(=O)NCCc1ccccc1	59515693	ADZGPEFCZQZRAF-UHFFFAOYSA-N	275.352	1.638	50	40	CDGB	
N[C@@H](Cc1ccccc1)C(=O)NNc1ccccn1	85389379	JOTIWDSBAVMRKO-LBPRGKRZSA-N	256.309	1.095	50	40	CDGB	
O=C(/C=C/c1ccccc1)NNC(=O)c1ccccn1	233899	XKLYMDTXEPUTKN-MDZDMXLPSA-N	267.288	1.556	50	40	CDGB	
Cc1nc(N)sc1C(=O)N/N=C/c1ccccn1	143215	NHEUHYLFRBUADP-MKMNVTDBSA-N	261.310	1.193	50	40	CDGB	
C/C(CCc1ccccc1)=N\NC(=O)C(=O)NCC(C)C	58885554	BNTCRJGENQGUFZ-QGOAFFKASA-N	289.379	1.884	50	40	CDGB	
NNC(=O)c1ccc2nc(-c3ccc4c(c3)OCO4)cn2c1	4025197	GPSPGRFDWXJLAU-UHFFFAOYSA-N	296.286	1.334	50	40	CDGB	
CS(=O)(=O)[C@@H](Br)[C@@H](O)c1cccc(F)c1	96519039	TVEPBPOVONVXGR-DTWKUNHWSA-N	297.145	1.625	50	40	CDGB	
OB(O)c1c(Cl)ccc(C(F)(F)F)c1Cl	169994223	WPEZCAHXSFQDDO-UHFFFAOYSA-N	258.819	1.692	50	40	CDGB	in-vitro
O=C(CCl)NNC(=O)c1ccc(C(F)(F)F)cc1	1888994957	VFGVQYYKZRYOKD-UHFFFAOYSA-N	280.633	1.705	50	40	CDGB	
CCO/N=C(\CSS(=O)(=O)O)c1ccccc1	5048410	QNRODAVETOZVBT-ZHACJKMWSA-N	275.351	1.963	50	40	CDGB	
Cc1ccc(C(=O)NN=C2CCN(C)CC2)cc1[N+](=O)[O-]	59498290	DIOWQYJNKUTOKX-UHFFFAOYSA-N	290.323	1.715	50	40	CDGB	
N#CCC(=O)NNC(=N)CSc1ccc(Cl)cc1	2512155	LKJJGJANLVCPBA-UHFFFAOYSA-N	282.756	1.944	50	40	CDGB	
NC(=O)N/N=C1\C(=O)Nc2cc3oc4ccccc4c3cc21	5777062	JOLGYPZIPMYYRW-UHFFFAOYSA-N	294.270	1.911	50	40	CDGB	
N#CC(C#N)=C(N)[C@]1(C#N)[C@@H](C#N)[C@@H]1c1ccc(F)cc1	66087981	LFAVCPRYOBBYOU-KCQAQPDRSA-N	277.262	1.833	50	40	CDGB	
O[C@H]1[C@@H]2[C@@H]3[C@@H]4C[C@@H]2[C@H]2[C@H]4[C@@H](I)[C@H]3[C@@H]12	195528778	RXTXQWBRGIFYJK-CHUJOACJSA-N	288.128	1.539	50	40	CDGB	
OB(O)c1ccc(Oc2ccc(Br)cc2)cc1	169995258	PSUVCIKSLIDCJH-UHFFFAOYSA-N	292.925	1.921	50	40	CDGB	
CCOC(=O)N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2	1712965	QXXGVCDIXJWPGX-LFYBBSHMSA-N	281.224	1.404	50	40	CDGB	
Cc1ccc(OCC(=O)N/N=C/c2ccc[nH]2)cc1	433386	GPLHRZNOGBNCGI-CXUHLZMHSA-N	257.293	1.852	50	40	CDGB	
O=C(O)[C@H]1CCC(=O)N1C(=O)[C@H](Cl)c1ccccc1	1624944	RRHWHPBDIDCMAI-MWLCHTKSSA-N	281.695	1.569	50	40	CDGB	
C/C(N)=C(\C#N)C(=O)COC(=O)c1ccc(C)s1	104756006	DRRLRZNGJNLVIN-HJWRWDBZSA-N	264.306	1.539	50	40	CDGB	
C=CCNC(=S)NNC(=O)CNc1cccc(Cl)c1	8048465	ZUTKQONJHJWSCG-UHFFFAOYSA-N	298.799	1.433	50	40	CDGB	
O=C(COc1ccccc1)N/N=C\c1ccccn1	108502138	NGTHFUYJPLKDLD-YBEGLDIGSA-N	255.277	1.611	50	40	CDGB	
N#CC(C#N)=C(N)[C@]1(C#N)O[C@H]1c1ccc(F)cc1	66088271	FBMSASBUAQECSA-STQMWFEESA-N	254.224	1.419	50	40	CDGB	
C[C@H]1CCCC[C@H]1NC(=O)NNC(=O)c1ccoc1	95957105	ISWKLQWFRATETR-GXSJLCMTSA-N	265.313	1.802	50	40	CDGB	
CC1(C)[C@]2(C=O)CC[C@@]1(C(=O)O)[C@@H]2Br	85398882	FRNJPALZSHXLCO-UASFKTIASA-N	261.115	1.840	50	40	CDGB	
CN(C)C1=C(C#N)C(=N)n2c1nc(Cl)c2Cl	255187826	HAFWCXDWSCXXDK-UHFFFAOYSA-N	256.096	1.825	50	40	CDGB	
Cn1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cn1	253395947	CTXLSIKRWGPBJZ-LBPRGKRZSA-N	270.292	1.235	50	40	CDGB	
CC(C)(O)C#C[C@H](Cl)CS(=O)(=O)c1ccccc1	2051699	FZDSBUAXSPQMTD-NSHDSACASA-N	286.780	1.842	50	40	CDGB	
CN(C)C(=C(C#N)C#N)N1CCN(Cc2ccccc2)CC1	20405170	LGWIZCUHHRIWDQ-UHFFFAOYSA-N	295.390	1.625	50	40	CDGB	
Cc1nn(Cc2ccccc2C(=O)NN)c(C)c1[N+](=O)[O-]	2536997	VGEBHXLPQDDNTN-UHFFFAOYSA-N	289.295	1.060	50	40	CDGB	
CCOC(=O)C1=C(CBr)NC(=O)N[C@@H]1CC	3886983	GTQZYHMJIKWHSW-ZCFIWIBFSA-N	291.145	1.290	50	40	CDGB	
Cc1ccc(C(=O)NNC(=O)c2c(C)noc2C)c(C)c1	5272121	PPHASYLZCBRHPC-UHFFFAOYSA-N	287.319	1.983	50	40	CDGB	
NNC(=O)c1cnc2cc(C(F)(F)F)ccc2c1	72206397	VDZULIUQOCLLPT-UHFFFAOYSA-N	255.199	1.857	50	40	CDGB	
O=C(NNC(=O)c1ccco1)c1ccc(F)c(F)c1	22633091	VKBYBLGQLRLLDB-UHFFFAOYSA-N	266.203	1.633	50	40	CDGB	
Cn1cc(Cl)c(C(=O)N/N=C/c2ccc(F)cc2)n1	482912	IMNGYXCMVXJIHG-GIDUJCDVSA-N	280.690	1.977	50	40	CDGB	
CS(=O)(=O)SCCCCSS(C)(=O)=O	1679738	VIISOSSRZYEECK-UHFFFAOYSA-N	278.442	1.152	50	40	CDGB	in-vitro
CCNC(=S)NNC(=O)CCOc1ccc(C)cc1	6447093	SOBDAVWNUMGHKZ-UHFFFAOYSA-N	281.381	1.279	50	40	CDGB	
CS(=O)(=O)Nc1cccc(C(=O)CBr)c1	9238734	CPSLFLKTEZYTER-UHFFFAOYSA-N	292.154	1.636	50	40	CDGB	
COC(=O)C1=C(CCl)NC(=O)N[C@@H]1c1cccc(F)c1	57509383	WUMKLOIJGPBYTQ-LLVKDONJSA-N	298.701	1.846	50	40	CDGB	
CC(=O)N[C@](C#N)(C(Cl)Cl)[C@H]1CCCC1=O	101411787	KOCYJZVHEKDYNU-XVKPBYJWSA-N	263.124	1.558	50	40	CDGB	
CO[C@H](O)[C@]1(C)C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2	4108593	OFVUTKIAPUBETB-DZGCQCFKSA-N	292.335	1.325	50	40	CDGB	
CNC(=S)NNC(=O)c1cc2cccc(OC)c2o1	4691252	RPDNVACOXCUIMU-UHFFFAOYSA-N	279.321	1.180	50	40	CDGB	
CCNC(=S)NNC(=O)COc1cc(C)ccc1C	6655127	JXGXUCDUUQWMMB-UHFFFAOYSA-N	281.381	1.197	50	40	CDGB	
Cc1ccc(Cn2nnc(C(=O)NN)c2-n2cccc2)cc1	67172559	YBTGPALCWSHAGS-UHFFFAOYSA-N	296.334	1.029	50	40	CDGB	
C[C@H](Cl)C(=O)Nc1sc2c(c1C(N)=O)CCC2	8264219	DXJKBBKFCVPHAT-YFKPBYRVSA-N	272.757	1.902	50	40	CDGB	
Cc1ccccc1C(=O)Nc1ccc(CC(=O)NN)cc1	225315198	DRPUJXCMSFNDEV-UHFFFAOYSA-N	283.331	1.780	50	40	CDGB	
CS(=O)(=O)C1(c2noc(CCl)n2)CCC1	96531968	UKYKSWSJLUGBPK-UHFFFAOYSA-N	250.707	1.232	50	40	CDGB	
O=C(N/N=C/c1cccc(O)c1)c1ccc2c(c1)OCCO2	61775	UFJSOGQHFJHWJA-LICLKQGHSA-N	298.298	1.927	50	40	CDGB	
O=S(=O)(CCCCl)Nc1ccc2c[nH]nc2c1	22996564	XFXKTZOAOUDBMG-UHFFFAOYSA-N	273.745	1.934	50	40	CDGB	
Cc1cc(C(=O)NNC(=O)NCCCOC(C)C)c(C)o1	45118512	AHLKIUVYACTHDX-UHFFFAOYSA-N	297.355	1.656	50	40	CDGB	
N#C/C(=C\[C@@H]1CC=CCC1)C(=O)N[C@@H]1CCS(=O)(=O)C1	6562421	RFPBALMBMLPJTC-HIZVYSOWSA-N	294.376	1.096	50	40	CDGB	
O=C(NNC(=O)c1cccc(O)c1)c1ccc(F)cc1	6970234	CFFDTMGUNXKFMM-UHFFFAOYSA-N	274.251	1.606	50	40	CDGB	
CC(=O)Nc1cccc(/C=N/NC(=O)c2ccncc2)c1	255189129	NXQPTIIZYMQJPB-LICLKQGHSA-N	282.303	1.804	50	40	CDGB	
CC1(C)C=C2C(=O)C(C)(C)C(=O)C(C)(C)[C@]2(O)OO1	44304946	UBYZFUSXTLJWFM-CQSZACIVSA-N	268.309	1.546	50	40	CDGB	biogenic,in-vitro
CC(C)(C)OC(=O)NNC(=O)Cc1cccc(F)c1	40459701	QQVVHQDCJISWTM-UHFFFAOYSA-N	268.288	1.924	50	40	CDGB	
COc1ccc(Cl)cc1NC(=O)C/C(C)=N/NC=O	101160154	ZMMMNXXLHYKZBA-LZYBPNLTSA-N	283.715	1.799	50	40	CDGB	
CCOC(=O)C(=O)N/N=C(\C)c1ccc(CC)cc1	6489867	QKIKOBIHDDHJMS-XNTDXEJSSA-N	262.309	1.652	50	40	CDGB	
Cc1cnc(C(=O)N/N=c2/sc3ccccc3n2C)cn1	3331991	ZVPWJEKVIXRZKK-NBVRZTHBSA-N	299.359	1.584	50	40	CDGB	
CCCCC[C@H]1C[C@H](/C(C)=N/NC(N)=O)OC1=O	4729087	RLTYDGPKBJKGAE-YJTTZXNVSA-N	255.318	1.543	50	40	CDGB	
O=C(N/N=C\c1ccc[nH]1)c1cccc([N+](=O)[O-])c1	73244743	FUPAWSGZKUYSQL-ZSOIEALJSA-N	258.237	1.687	50	40	CDGB	
O=C(O)c1ccc(/C=N\NC(=O)c2ccco2)cc1	33295069	BKADJUPEICAOHX-ZSOIEALJSA-N	258.233	1.742	50	40	CDGB	
O=C(CNc1ccccc1)N/N=C/c1ccc2c(c1)OCO2	47785	YKEKJPVHSBZHFL-GIJQJNRQSA-N	297.314	1.978	50	40	CDGB	
CC(=O)NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1	51022	AIMXPKRKMONJNW-UHFFFAOYSA-N	297.314	1.720	50	40	CDGB	
O=C(CCl)NCCN(C(=O)CCl)c1ccccc1	6228828	WPCAKIAWHJRCBG-UHFFFAOYSA-N	289.162	1.613	50	40	CDGB	
O=C(Cc1ccc2c(c1)CCC2)NNc1ncccn1	44716188	IHYNCKRIXSJERT-UHFFFAOYSA-N	268.320	1.651	50	40	CDGB	
N#C/C(C(=O)N1CCCC1)=C1\N=C(N)c2ccccc21	3394065	URYBUGFEPNGKRC-OUKQBFOZSA-N	266.304	1.263	50	40	CDGB	
COCCCNC(=O)/C(C#N)=C\c1ccccc1F	16790708	XQDZFULOCKBHBL-XFXZXTDPSA-N	262.284	1.885	50	40	CDGB	
C[C@@H]1C[C@@H]1C(=O)NNC(=O)c1ccccc1Br	17358782	AEIPDDOZQNKCBE-APPZFPTMSA-N	297.152	1.866	50	40	CDGB	
C[C@@H](c1ccccc1)n1c(C(=O)NN)c[nH]c1=S	225320239	DSKLCBMAIRSFMH-QMMMGPOBSA-N	262.338	1.758	50	40	CDGB	
C[C@@]1(O)[C@H]2[C@@H]3[C@@H]4C[C@@H]2[C@H]2[C@H]4[C@@H](Br)[C@]3(O)[C@H]21	169795858	QPWVLPJYSXVTHC-WLKUGORSSA-N	271.154	1.004	50	40	CDGB	
O=C(N/N=C/c1ccc(Br)cc1)c1cc[nH]n1	8150598	SGQOGKILHPHITB-VGOFMYFVSA-N	293.124	1.936	50	40	CDGB	
CCO/N=C(/CSS(=O)(=O)O)c1ccccc1	6385477	QNRODAVETOZVBT-KHPPLWFESA-N	275.351	1.963	50	40	CDGB	
COc1cc(C(=O)NN)ccc1OC(=O)c1ccccc1	226305877	UIQCIGIKUVSEKE-UHFFFAOYSA-N	286.287	1.518	50	40	CDGB	
CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cnn(C)c1	4744788	IHZYQNZCNSTQML-LBPRGKRZSA-N	288.307	1.065	50	40	CDGB	
CC(=O)N1CCC(=NNC(=O)c2cccs2)CC1	372944	LWNCTDFBDPHHST-UHFFFAOYSA-N	265.338	1.476	50	40	CDGB	
CC[C@@H](Br)C(=O)NCc1cccnc1	266516	KZYSZCXILGELRE-SECBINFHSA-N	257.131	1.871	50	40	CDGB	
CCOC(=O)N[C@H]1OC(C#N)=CC[C@H]1NC(=O)OCC	4267662	JGPKNRJWEHTNPR-ZJUUUORDSA-N	283.284	1.001	50	40	CDGB	
Cn1cccc1P(=O)(c1cccn1C)c1cccn1C	8015771	GVPONYBUXVCKFB-UHFFFAOYSA-N	287.303	1.342	50	40	CDGB	
C[C@@H]1CCCC[C@@H]1NC(=O)NNC(=O)c1ccoc1	60977164	ISWKLQWFRATETR-KOLCDFICSA-N	265.313	1.802	50	40	CDGB	
N#CC1=C(SCC(N)=O)NC(=O)C[C@H]1c1ccccc1	9089124	QTFJMWUTVDZRNF-JTQLQIEISA-N	287.344	1.244	50	40	CDGB	
CN(C)C(=O)/C(C#N)=C\c1ccc(O)c([N+](=O)[O-])c1	408848549	ZSEQDAXGAMACQP-UITAMQMPSA-N	261.237	1.296	50	40	CDGB	
O=C(N/N=C/c1cccnc1)c1cc(-c2ccco2)n[nH]1	72142	BRTLHLKQMIENJS-CXUHLZMHSA-N	281.275	1.829	50	40	CDGB	
O=C(Cn1nnc2ccccc21)N/N=C/c1cccs1	159802	ITTJJIAUMPQPMH-RIYZIHGNSA-N	285.332	1.643	50	40	CDGB	
C=CCN1C(=O)CS/C1=N\NC(=O)c1ccccc1	6303790	WWNSQFHDHDSWNL-SQFISAMPSA-N	275.333	1.449	50	40	CDGB	
COc1cc(Nc2ncccc2C(=O)NN)cc(OC)c1	2513874	SDYSDPWYABWTLD-UHFFFAOYSA-N	288.307	1.446	50	40	CDGB	
CSc1ccc([C@@H]2C(C#N)=C(N)Nc3ncnn32)cc1	55104079	IKTKRVNQQOGFTH-LLVKDONJSA-N	284.348	1.709	50	40	CDGB	
Cc1ccc(/C=C(\C#N)C(=O)NC[C@@H]2CCCO2)o1	2795059	MISANQOGPPLWIM-HJTPGIPUSA-N	260.293	1.790	50	40	CDGB	
Nc1ccc(C(=O)N/N=C\c2ccccc2O)cc1	17315923	NKJDJXWRRISSHT-SXGWCWSVSA-N	255.277	1.738	50	40	CDGB	
Cc1cccc(NC(=O)C(=O)N/N=C/c2ccco2)c1C	3153518	DUXDNKXQZHHGPN-CXUHLZMHSA-N	285.303	1.985	50	40	CDGB	
CC1=C[C@@]2(C(=O)N(C)c3ccccc32)C(C#N)=C(N)O1	16607196	XTUYDPCLTAASSX-HNNXBMFYSA-N	267.288	1.529	50	40	CDGB	
Cc1ccc(S(=O)(=O)NNC(=O)OC(C)(C)C)cc1	6502216	TYAIVYVEYZDAMX-UHFFFAOYSA-N	286.353	1.713	50	40	CDGB	
Cc1occc1C(=O)NNC(=O)[C@@H]1CCCC[C@H]1C(=O)O	3267795	SCBVLKOAIFNQJQ-GHMZBOCLSA-N	294.307	1.240	50	40	CDGB	
NNC(=O)c1ccc2c(c1)c1c3n2CCN[C@@H]3CCC1	5187124	CJFVUMKTEYKHHJ-GFCCVEGCSA-N	270.336	1.225	50	40	CDGB	
CCCC(=O)NNC(=O)Cn1ccc2ccccc21	14775949	RSXLRKYWJLVXTO-UHFFFAOYSA-N	259.309	1.589	50	40	CDGB	
CSc1ccccc1C(=O)NNC(=O)C1CC1	15793830	QVWOIQPXCWNYNZ-UHFFFAOYSA-N	250.323	1.580	50	40	CDGB	
CC1(CC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)OCCO1	408718931	WQFNKTUIZYDREG-NTEUORMPSA-N	293.279	1.198	50	40	CDGB	
CCN(CC)C(=O)[C@H]1C[C@H]1I	97446510	ZFCGMGMQICLJSS-NKWVEPMBSA-N	267.110	1.678	50	40	CDGB	
O=C(OC(=O)[C@@H](F)Br)[C@@H](F)Br	885164180	MRLXPBBYDJCODG-JCYAYHJZSA-N	295.861	1.437	50	40	CDGB	
NC(=O)N/N=C/CC(=O)c1ccc(Br)cc1	16400675	XZSMSBXFRFSTEI-AWNIVKPZSA-N	284.113	1.676	50	40	CDGB	
COc1ccc(/C=C/C(C)=N/NC(N)=O)cc1OC	16940783	YPCYBYOHHWCKAK-YUQKSTFXSA-N	263.297	1.761	50	40	CDGB	
CC(=O)N/N=C/C(C)(C)C(C)(C)/C=N/NC(C)=O	1733216	NAWMPAXNYFWNTN-FNCQTZNRSA-N	254.334	1.283	50	40	CDGB	
C/C(=N\NC(=O)C(=O)NC1CC1)c1ccc(C)c(C)c1	8218787	HYFCVPDGWBZXTP-GZTJUZNOSA-N	273.336	1.422	50	40	CDGB	
CC(=O)NNC(=O)Cc1c(F)c(F)c(F)c(F)c1F	32846002	RYIIRDLRIMDPKL-UHFFFAOYSA-N	282.168	1.092	50	40	CDGB	
CC(=O)NNC(=O)c1ccc2nc(C)c(C)nc2c1	22699641	VRFPEVCELKWAQD-UHFFFAOYSA-N	258.281	1.028	50	40	CDGB	
Cc1cc(C(=O)NN[C@H](C)Cc2ccccc2)no1	2001030	BYBUKOLWVLGTJF-SNVBAGLBSA-N	259.309	1.849	50	40	CDGB	
O=C1C[C@@H]2CC[C@@H](I)[C@H]2N1	54967650	XGDVTFSPDUYSFT-BFHQHQDPSA-N	251.067	1.089	50	40	CDGB	
C=CCNC(=S)NNC(=O)[C@H](C)Oc1ccccc1	6520912	VKLXXYCYLKIQFW-JTQLQIEISA-N	279.365	1.135	50	40	CDGB	
CCOC(=O)c1ccc(N/C=C(\C#N)C(N)=O)cc1	16687832	YSIGARIIZXLYMH-CSKARUKUSA-N	259.265	1.168	50	40	CDGB	
CC(C)N(CC(=O)c1cnccn1)C(=O)CCl	79435627	PCYZDNXYLPJOKG-UHFFFAOYSA-N	255.705	1.135	50	40	CDGB	
C[C@@H](Br)C(=O)Nc1ccn(CCF)n1	95093817	UWQLRYKRDPHZMG-ZCFIWIBFSA-N	264.098	1.575	50	40	CDGB	
COc1nn(C)cc1NC(=O)[C@@H](C)Br	256054454	WIHRTSNJHWAHDB-RXMQYKEDSA-N	262.107	1.151	50	40	CDGB	
CCN(CC)C(=O)C/C(C)=N/NC(=O)c1ccncc1	5807537	RHVNVBUFFOQJLV-LFIBNONCSA-N	276.340	1.446	50	40	CDGB	
CCOC(=O)NNC(=O)c1cc(-c2ccco2)[nH]n1	30518571	MEKKBMFHOAFPEY-UHFFFAOYSA-N	264.241	1.061	50	40	CDGB	
CCC(CC)=NNC(=O)C(=O)Nc1cccc(OC)c1	59515772	QQHWBWMMGLJUHL-UHFFFAOYSA-N	277.324	1.926	50	40	CDGB	
O=C(O)CCCC(=O)NNC(=O)CCC1CCCCC1	2789436	BOBMPTNEIZYZPZ-UHFFFAOYSA-N	284.356	1.749	50	40	CDGB	
CCOC(=O)/C(C#N)=C/N[C@H]1COc2ccccc21	95957045	SZIXJETXCNGSGY-OANVXVOSSA-N	258.277	1.680	50	40	CDGB	
CC[C@H](C)OC(=S)N[C@H]1CS(=O)(=O)C[C@@H]1Cl	40167649	DOXPDCZORWUNRJ-FXQIFTODSA-N	285.818	1.080	50	40	CDGB	
O=C(CBr)Nc1cnn(CCCCF)c1	96509017	VKQVCVNGIQDLDP-UHFFFAOYSA-N	278.125	1.966	50	40	CDGB	
CCS(=O)(=O)[C@H](Cl)[C@@H](O)c1cccc([N+](=O)[O-])c1	96518938	VWQBIESOXMNPPL-UWVGGRQHSA-N	293.728	1.628	50	40	CDGB	
CC(C)c1cc(C(=O)NNC(=O)c2cccnc2)n[nH]1	44846565	KZGXXQBLBGCIAT-UHFFFAOYSA-N	273.296	1.003	50	40	CDGB	
CCOC(=O)C12CCC(CC1)[C@@H]1C(=O)OC(=O)[C@@H]12	95676310	KBJJCJHSYJOCCQ-NIAMMYOCSA-N	252.266	1.056	50	40	CDGB	
C=CCNC(=O)C/C(C)=N/NC(=O)c1ccccc1	100048417	ZGCFFSDBEWIHIT-LFIBNONCSA-N	259.309	1.485	50	40	CDGB	
COc1ccc(CC(=O)NNC(=O)c2ccsc2)cc1	22653481	FYJJBNKWVWFNSR-UHFFFAOYSA-N	290.344	1.760	50	40	CDGB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)NNC(=O)C1CC1	57764701	KUHYRJCFJJNOSQ-UHFFFAOYSA-N	298.302	1.421	50	40	CDGB	
COc1ccc(CC(=O)N/N=C/c2ccncc2)cc1	2737355	FQILSLOMFGRKDM-GZTJUZNOSA-N	269.304	1.783	50	40	CDGB	
CNC(=O)C(=O)N/N=C/c1ccc(Cl)cc1Cl	6998889	NMSSRSZZQRYLRU-LHHJGKSTSA-N	274.107	1.190	50	40	CDGB	
C=CCNC(=S)NNC(=O)Nc1ccccc1	18202390	CAINTKVGTOOAGF-UHFFFAOYSA-N	250.327	1.373	50	40	CDGB	
Cc1c([N+](=O)[O-])cc(NC(=O)CCl)cc1[N+](=O)[O-]	36611168	XTMNDENYGHPTKN-UHFFFAOYSA-N	273.632	1.989	50	40	CDGB	
O=C(CBr)NC[C@H](O)c1ccccc1F	95097917	IGBNGPSIEPEZGZ-VIFPVBQESA-N	276.105	1.370	50	40	CDGB	
CCOC(=O)[C@@](CC)(OC(C)=O)C(=O)CBr	5599431	MKMIRMLVPLXALK-JTQLQIEISA-N	295.129	1.225	50	40	CDGB	
Cn1/c(=N/NC(=O)c2ccncc2)sc2ccccc21	12637521	CNBKZZIOGRFHKU-VKAVYKQESA-N	284.344	1.881	50	40	CDGB	
Cc1cc(C)nc(NNC(=O)c2cccc3cn[nH]c23)n1	30625307	VRVIVHSDWSCKFY-UHFFFAOYSA-N	282.307	1.727	50	40	CDGB	
C[C@@H](Cl)C(=O)N[C@H](CO)Cc1ccc(Cl)cc1	1857795187	SAJKLTUJSCIVPD-KCJUWKMLSA-N	276.163	1.987	50	40	CDGB	
NNC(=O)CSc1ccc(Br)cc1	282504	LYIXKIRXBOUZFE-UHFFFAOYSA-N	261.144	1.531	50	40	CDGB	
COc1ccccc1C(=O)NCCBr	34959180	HXEDEPKBTMBPLZ-UHFFFAOYSA-N	258.115	1.820	50	40	CDGB	in-vitro
CC(=O)NNC(=O)[C@H]1C[C@@H]1c1ccccc1C(F)(F)F	73405495	JDFRFXYRQYHEJV-ZJUUUORDSA-N	286.253	1.976	50	40	CDGB	
COc1cc(/C=N\NC(=O)c2ccc(C)nc2)ccc1O	30802886	HYEYLIPRXROIAZ-IUXPMGMMSA-N	285.303	1.868	50	40	CDGB	
Nc1ccccc1C(=O)N/N=C/c1ccc(O)cc1O	41212998	KTDXIZJMQVLFGZ-LZYBPNLTSA-N	271.276	1.444	50	40	CDGB	
NNC(=O)c1ccc(I)cc1Cl	226248566	KDTUHWIBYDVTAD-UHFFFAOYSA-N	296.495	1.548	50	40	CDGB	
NNC(=O)[C@H]1CN(C(=O)c2ccccc2)c2ccccc2O1	225329647	OBTBDSBOJLUCDB-CQSZACIVSA-N	297.314	1.084	50	40	CDGB	
CC(C)=NNC(=O)CSc1nc(C)cc(C)n1	495246	ALWFXBZGIPHEKO-UHFFFAOYSA-N	252.343	1.698	50	40	CDGB	
O=S1(=O)C[C@H](Cl)[C@H](OC[C@H](Cl)CCl)C1	5613067	OTBFJKBRVDCGDS-DSYKOEDSSA-N	281.588	1.254	50	40	CDGB	
CSc1ccc(/C=N/NC(=O)Cc2cc(O)n[nH]2)cc1	5349981	RDBZTRQQJRBRGH-RIYZIHGNSA-N	290.348	1.530	50	40	CDGB	
N/C(CCl)=N\S(=O)(=O)c1ccc(Cl)cc1	19851749	QUZNYUVHBMIZCO-UHFFFAOYSA-N	267.137	1.625	50	40	CDGB	
Cn1cccc1/C=N\NC(=O)COc1ccccc1	30734316	RALOVIKCMYVKHK-GDNBJRDFSA-N	257.293	1.554	50	40	CDGB	
NNC(=O)Cn1c(C(F)(F)F)nc2ccccc21	3887083	DWLHFONLMSROEM-UHFFFAOYSA-N	258.203	1.045	50	40	CDGB	
CC(=O)/C(C#N)=C1/NC(=O)[C@@H](Cc2ccccc2)S1	16661278	RMLYAKOYOPUMML-POKNLVKOSA-N	272.329	1.785	50	40	CDGB	
COc1cc(OC)cc(C(=O)NNC(=O)[C@H]2C[C@H]2C)c1	17059356	LJCVEDJNRZFQQV-PELKAZGASA-N	278.308	1.121	50	40	CDGB	
COc1ccc(OC)c(N2C[C@H](C(=O)Cl)CC2=O)c1	45952946	AMXYHRAXIIACAH-MRVPVSSYSA-N	283.711	1.822	50	40	CDGB	
COC(=O)C(=O)[C@@H](Cl)C(=O)Cc1ccccc1	100200241	UUONDKWLHRKSSY-JTQLQIEISA-N	254.669	1.148	50	40	CDGB	
O=C(N/N=C/c1ccccc1)NNC(=O)c1ccccc1	1598011	NYMHGPNFLJXEDQ-LFIBNONCSA-N	282.303	1.665	50	40	CDGB	
CCn1cc([C@H]2C(C#N)=C(N)Oc3[nH]nc(C)c32)cn1	4625899	DYGHRBNXNZXGHP-NSHDSACASA-N	270.296	1.153	50	40	CDGB	
CC(=O)C[C@]1(O)C(=O)N(CCCl)c2ccccc21	190583	VAXNGFZHXGDLNQ-CYBMUJFWSA-N	267.712	1.439	50	40	CDGB	
COc1ccccc1/C=C(\C#N)C(=O)NC[C@@H]1CCCO1	227324	VJCQPQVGAIUWPH-SSUFTNFISA-N	286.331	1.897	50	40	CDGB	
CSc1ccc(C)c(C(=O)NNC(=O)C2CC2)c1	32906816	GNEUZOGFZMADCZ-UHFFFAOYSA-N	264.350	1.888	50	40	CDGB	
O=C(O)c1ccccc1[P@@](=O)(O)c1ccccc1	1642183	YZBFTNBIUIQVLE-UHFFFAOYSA-N	262.201	1.606	50	40	CDGB	
C=CCOc1ccc(C(=O)NNC(=O)C2CC2)cc1	8554653	XQLAIJBROHLPPT-UHFFFAOYSA-N	260.293	1.422	50	40	CDGB	
Cc1nn(Cc2cccc(C(=O)NN)c2)c(C)c1[N+](=O)[O-]	1777713	RLSBCPAQQITBJA-UHFFFAOYSA-N	289.295	1.060	50	40	CDGB	
CC1(C)[C@H]2CC[C@]1(CBr)C(=O)OC2=O	100747138	USVUIHQBIQHPNO-WKEGUHRASA-N	261.115	1.887	50	40	CDGB	
CCc1cc(C(=O)NNC(=O)CCCC(=O)O)cs1	2755027	XFOAZMLDDFNZGS-UHFFFAOYSA-N	284.337	1.326	50	40	CDGB	
CC(C)CC(=O)NNS(=O)(=O)c1ccc(F)cc1F	14198426	QUXHZJMKCGEGFI-UHFFFAOYSA-N	292.307	1.320	50	40	CDGB	
CCc1ccc(OCC(=O)NNC(=O)C2CCC2)cc1	7640077	WDBKZNPJBUYYMB-UHFFFAOYSA-N	276.336	1.575	50	40	CDGB	
O=C(Cc1ccsc1)NNC(=O)c1ccccc1F	8850844	QMXQVVIDOZJVEG-UHFFFAOYSA-N	278.308	1.891	50	40	CDGB	
NNC(=O)c1cnc2c(C(F)(F)F)cccc2c1	72206396	GONXXINOALONSC-UHFFFAOYSA-N	255.199	1.857	50	40	CDGB	
O=C(N/N=C\c1ccc[nH]1)c1ccc2c(c1)OCO2	36044801	VNTHURXDXWQCLG-CHHVJCJISA-N	257.249	1.507	50	40	CDGB	
O=C(OC(=O)[C@H](F)Br)[C@H](F)Br	885164184	MRLXPBBYDJCODG-LWMBPPNESA-N	295.861	1.437	50	40	CDGB	
COc1ccc(/C=N/NC(=O)C(=O)NC(C)(C)C)cc1	3057892	UTMXKPUKFQVVJI-OQLLNIDSSA-N	277.324	1.060	50	40	CDGB	
O=C(c1ccccc1)N1C[C@H]2C[C@H](Br)[C@H]1[C@H]2O	257352236	JXRJGLUSANXWQK-RHYQMDGZSA-N	296.164	1.655	50	40	CDGB	
O=C(CC(=O)NN=C1CCCCC1)NCc1cccnc1	5338161	RREXEXAVXKPJEP-UHFFFAOYSA-N	288.351	1.524	50	40	CDGB	
NC(=O)NNC(=O)Nc1ccc(Cl)c(Cl)c1	5568167	DQFJPUBCIJLKEM-UHFFFAOYSA-N	263.084	1.698	50	40	CDGB	
CS(=O)(=O)/C(C#N)=C/c1ccc2c(c1)OCCO2	14021237	ZBCGVYATHKORLE-UXBLZVDNSA-N	265.290	1.367	50	40	CDGB	
CC1=C(C#N)[C@H](C(=O)Nc2ccc(C)cc2)CC(=O)N1	14165555	RAKGHRNTBBHMIY-GFCCVEGCSA-N	269.304	1.867	50	40	CDGB	
COC(=O)[C@@H](Br)[C@@H](C)Br	1621871	HABGKCAIPKECQJ-DMTCNVIQSA-N	259.925	1.706	50	40	CDGB	
C=C(C)CCC[C@@H](C)C/C=N/NC(=O)CNC(=O)C=[N+]=[N-]	4946041	HHOHKPAMISVQST-VGTRTNLYSA-N	293.371	1.278	50	40	CDGB	
O=C(CCl)NC(=O)c1ccc(Br)cc1	36108813	YVMXVDKPDXZIOV-UHFFFAOYSA-N	276.517	1.944	50	40	CDGB	
NNC(=O)c1cccc(Cn2cc(Cl)c([N+](=O)[O-])n2)c1	2578461	UCZXPAKFPHEYOQ-UHFFFAOYSA-N	295.686	1.097	50	40	CDGB	
CCCC(=O)NNC(=O)[C@H](C)Oc1ccc(F)cc1	12846751	CROTZAJHIHBVLE-VIFPVBQESA-N	268.288	1.541	50	40	CDGB	
O=C(NNC(=O)c1cc(F)ccc1F)c1ccc(O)cc1	9993610	YUNSIDIBCYHSEC-UHFFFAOYSA-N	292.241	1.745	50	40	CDGB	
O[C@@H]1[C@H]2[C@H]3C[C@H]4[C@H]5[C@H](I)[C@H]([C@@H]24)[C@H]1[C@@H]35	245284457	RXTXQWBRGIFYJK-FOOPBILSSA-N	288.128	1.539	50	40	CDGB	
COC(=O)/C(C#N)=C\c1cc2ccc(OC)cc2[nH]c1=O	421521	ZGUVVZKQOFABAQ-WDZFZDKYSA-N	284.271	1.617	50	40	CDGB	
O=C(N/N=C/c1cc2ccccc2[nH]1)c1ccc(O)nn1	502069	XHKKSEQQQFXBLO-OVCLIPMQSA-N	281.275	1.427	50	40	CDGB	
O=C1O[C@H](CCl)CC12C[C@@H](CCl)OC2=O	1584750	HWZHLKQPHKYGQI-NCYRLESRSA-N	253.081	1.081	50	40	CDGB	
C[C@H](Cl)C(=O)NCCC(=O)Nc1ccc(F)cc1	8733176	KJLPTXOCBUDECI-QMMMGPOBSA-N	272.707	1.898	50	40	CDGB	
N#C/C(=C/NC(N)=S)c1nc2ccccc2s1	104304311	XVDHVKANGBUORM-SREVYHEPSA-N	260.347	1.994	50	40	CDGB	
O=C1[C@H]2[C@@H]3[C@H]4[C@@H]1[C@H]1[C@H]2[C@@H](I)[C@@H]3[C@H]41	104284756	XCHONFDZXLJZCW-HVLMNYGUSA-N	272.085	1.357	50	40	CDGB	
N#C/C(=C\c1cc2ccccc2oc1=O)C(N)=S	10128205	BPRQAMJSIUQWTI-UXBLZVDNSA-N	256.286	1.986	50	40	CDGB	
C=CCNC(=O)/C(C#N)=C/c1ccc(OC)c(OC)c1	2678401	ONYDXAJZGMYBDL-XYOKQWHBSA-N	272.304	1.913	50	40	CDGB	
Cc1ccccc1-n1c(C)cc(/C=N/NC(=O)C(N)=O)c1C	408936183	HAMQNSHWYLMHHT-GIJQJNRQSA-N	298.346	1.338	50	40	CDGB	
O=C1Nc2ccccc2/C1=N\NC(=O)c1ccc(O)cc1	5731664	FKXUDCNLQQUEHG-UHFFFAOYSA-N	281.271	1.478	50	40	CDGB	
C/C(=N\NC(N)=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O	17003903	HMVLBEQLADKGIS-MKMNVTDBSA-N	290.235	1.094	50	40	CDGB	
N#C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)NC1CC1	7163930	MQNMMULDDYNLCF-JXMROGBWSA-N	257.249	1.780	50	40	CDGB	
O=C(CSc1nncs1)NNC(=O)c1ccccc1	3389531	HWOJYWKLIGCYNY-UHFFFAOYSA-N	294.361	1.091	50	40	CDGB	
CCCCC(=O)NNC(=S)NC(=O)c1ccc(C)cc1	2064451	ASVYLSLJHPYBNG-UHFFFAOYSA-N	293.392	1.821	50	40	CDGB	
CC(C)Oc1ccc(C(=O)NNC(=O)C(C)C)cc1	12856353	BBEMVORAJKOBLV-UHFFFAOYSA-N	264.325	1.891	50	40	CDGB	
CCCCNC(=O)NNC(=O)c1ccc(OC)cc1	2764364	IVEQDHOKGGQVNH-UHFFFAOYSA-N	265.313	1.439	50	40	CDGB	
O=C(CCl)N1CCc2ccccc2[C@@H]1C[N+](=O)[O-]	4196486	LLJKVJWAIGLKHY-NSHDSACASA-N	268.700	1.628	50	40	CDGB	
CC[C@@H](C)NC(=O)C/C(C)=N/NC(=O)c1ccco1	4603916	BQRKVEKZDUIFIB-BNXJGPFFSA-N	265.313	1.690	50	40	CDGB	
Cc1ccc(NCC(=O)NNC=C(C#N)C#N)c(C)c1	15242659	GDANBMSQGJJRQV-UHFFFAOYSA-N	269.308	1.267	50	40	CDGB	
CC(C)Oc1ccc(C(=O)NNC(=O)[C@@H]2C[C@H]2C)cc1	17293568	SFJSNASBTCWRGB-ZWNOBZJWSA-N	276.336	1.891	50	40	CDGB	
COc1ccc(Br)c(C(=O)NN)c1C	91294538	GWHACTXLHAFBKI-UHFFFAOYSA-N	259.103	1.370	50	40	CDGB	
C[C@@H]1CN([C@H](C)C(=O)NCCCCl)C[C@@H](C)O1	575424276	YCNXCZAGTRJXPR-GMTAPVOTSA-N	262.781	1.229	50	40	CDGB	
CCOC(=O)NNC(=O)NC12CC3CC(CC(C3)C1)C2	5811603	PCCDPHCNTKJXQU-UHFFFAOYSA-N	281.356	1.916	50	40	CDGB	
Cn1cccc1/C=N/NC(=O)[C@H]1COc2ccccc2O1	528634	PGSZLISEIIHPME-BRYYZUPOSA-N	285.303	1.315	50	40	CDGB	
CCCN(C(=O)[C@H](C)Cl)[C@H]1CCS(=O)(=O)C1	12480165	BBDODAQQVBHFNW-IUCAKERBSA-N	267.778	1.039	50	40	CDGB	in-vitro
CC(C)(C)C(=O)NCC(=O)NNc1ccc(F)cc1F	78355806	KBWSFEMISURMCS-UHFFFAOYSA-N	285.294	1.570	50	40	CDGB	
O=C(CN=C=S)N1C(=O)OC[C@@H]1Cc1ccccc1	2562286	JENOFWKBZOOZAT-NSHDSACASA-N	276.317	1.679	50	40	CDGB	
CCOC(=O)/C(C#N)=C(/O)NC1=NCCCCC1	104108215	BQMULKSHNVVWHY-PKNBQFBNSA-N	251.286	1.405	50	40	CDGB	
O=C(COc1ccccc1)NNC(=O)c1ccccc1O	5392472	JVVGFPSFFHPVCY-UHFFFAOYSA-N	286.287	1.232	50	40	CDGB	
CC(=O)NNC(=O)[C@H]1C[C@H]1c1ccccc1C(F)(F)F	73405504	JDFRFXYRQYHEJV-UWVGGRQHSA-N	286.253	1.976	50	40	CDGB	
O=C(NN=Cc1sc(=O)[nH]c1Cl)c1ccccc1	245229229	RMEFYNRMAHLNDA-UHFFFAOYSA-N	281.724	1.854	50	40	CDGB	
CN(CC(=O)NNc1ccc(F)cc1)c1ccc(C#N)cn1	67790703	CFRTUIZGNRTNDW-UHFFFAOYSA-N	299.309	1.672	50	40	CDGB	
Cc1cc(C(=O)NNC(=O)Cc2csc(C)n2)c(C)o1	26991098	UZLGJBCFLSGSMQ-UHFFFAOYSA-N	293.348	1.665	50	40	CDGB	
O=C1c2ccccc2NC2=NC[C@@H](CBr)N12	100592220	AASBVFFQGULZET-SSDOTTSWSA-N	280.125	1.687	50	40	CDGB	
O=C1O[C@H]2[C@@H]3C[C@H](C[C@@]13Cl)[C@H]2I	103682805	DBMISACUZNCQEU-VGNSZIIUSA-N	298.507	1.733	50	40	CDGB	
O=C(N/N=C/c1cc(O)ccc1[N+](=O)[O-])c1cccnc1	35974053	BHHFYAFVESEUEE-OVCLIPMQSA-N	286.247	1.459	50	40	CDGB	
CC1(C)[C@]2(C)CC[C@]1(C(=O)NN)c1nc3ccccc3nc12	100926158	ZVLYLCHVRFKMMC-IAGOWNOFSA-N	296.374	1.949	50	40	CDGB	
Nc1ccccc1C(=O)NNC(=O)Nc1ccccc1	2561956	YAZWTMLJRXTHIL-UHFFFAOYSA-N	270.292	1.735	50	40	CDGB	
C[C@H](Br)C(=O)NC[C@H](O)c1cccc(F)c1	95097918	IGWYNKBNAMLYRY-XVKPBYJWSA-N	290.132	1.759	50	40	CDGB	
O=C(N/N=C/c1ccccc1F)C(=O)Nc1ccccn1	13235753	KIBJRJJBOBPADU-RQZCQDPDSA-N	286.266	1.310	50	40	CDGB	
COCC(=O)N/N=C(\C)CC(=O)Nc1ccc(Cl)cc1	5288193	ANZXSMXUDBGTAA-CXUHLZMHSA-N	297.742	1.807	50	40	CDGB	
O=C(CCl)Nc1ccc(N2CCOCC2)c(C(=O)O)c1	159343	AOHIUAYGGGQBKA-UHFFFAOYSA-N	298.726	1.399	50	40	CDGB	
CCOC(=O)C1=C(C)NC(N)=C(C#N)[C@@H]1c1ccncc1	4354161	YSKGOJNCVBQFRF-ZDUSSCGKSA-N	284.319	1.299	50	40	CDGB	
COc1ccc([C@H]2NC[C@H](CCl)O2)c(OC)c1	20255320	CQHZVDXJJIDZJS-CABZTGNLSA-N	257.717	1.930	50	40	CDGB	
CNC(=S)NNC(=O)c1ccc(Br)cc1	373925	RTXOCKJMRMTVTM-UHFFFAOYSA-N	288.170	1.188	50	40	CDGB	
COc1cc(OC)c(OC)cc1/C=N/NC(C)=O	369942	MBQQGHBNNOWLHE-NTUHNPAUSA-N	252.270	1.182	50	40	CDGB	
O=C(NN=C1CCCC1)[C@@H]1COc2ccccc2O1	47988	PBTCNNZJEUMOEM-ZDUSSCGKSA-N	260.293	1.873	50	40	CDGB	
CC(C)C[C@H](NC(=O)CI)C(=O)O	1700124	GSQFBNPKBFBFSU-LURJTMIESA-N	299.108	1.037	50	40	CDGB	
COc1ccc(C(=O)NN=C2CCN(C)CC2)cc1OC	6125954	PBXBQVMKEBHJPD-UHFFFAOYSA-N	291.351	1.515	50	40	CDGB	
O=C(CSc1ncn[nH]1)N/N=C\c1ccc(F)cc1	28629005	OTVKEHOREDGAND-RZNTYIFUSA-N	279.300	1.186	50	40	CDGB	
COc1ccc(CC(=O)NNC(=S)NC(C)(C)C)cc1	28716421	YOOPNXJHBQWENM-UHFFFAOYSA-N	295.408	1.532	50	40	CDGB	
CN(C)/C=N\NC(=O)C(O)(c1ccccc1)c1ccccc1	31720235	BHRIHGOORVXPBZ-AQTBWJFISA-N	297.358	1.544	50	40	CDGB	
Cc1nccn1CC(=O)N/N=C\c1ccccc1Cl	33326026	XZGCHWTUKSSZIP-PXNMLYILSA-N	276.727	1.995	50	40	CDGB	
CS(=O)(=O)[C@@H](Cl)C(=O)c1cccc(F)c1	96517770	SQWIJNJJCFRJNA-SECBINFHSA-N	250.678	1.618	50	40	CDGB	
CCOC(=O)NNC(=O)c1c(C)cc(C)cc1N	255190109	VBPHTTDSBHJWKF-UHFFFAOYSA-N	251.286	1.277	50	40	CDGB	
O=C1N[C@@H](Cc2ccccc2Br)C(=O)O1	1772714826	YODMRTITZFHXBG-QMMMGPOBSA-N	270.082	1.627	50	40	CDGB	
C/C(=N\NC(=O)[C@@H]1COc2ccccc2O1)c1cccnc1	5381604	DRWHLHAJMATBLT-LZNAANCOSA-N	297.314	1.762	50	40	CDGB	
CC1=NNC(=O)[C@@H]1CCC(=O)N/N=C(/C)c1ccco1	100914251	PSKSNRBXPZJROZ-XBDQXEDDSA-N	276.296	1.022	50	40	CDGB	
C=CCNC(=O)/C(C#N)=C/c1cc(OC)c(O)c(OC)c1	3311445	VUPKUURIFAPYLP-IZZDOVSWSA-N	288.303	1.619	50	40	CDGB	
CC(C)NC(=O)C(=O)N/N=C/c1c(O)ccc2ccccc12	2314643	LFAPQQMHVYNIAZ-RQZCQDPDSA-N	299.330	1.520	50	40	CDGB	
CCOC(=O)C(=O)/C(C#N)=C/Nc1ccccc1C(=O)O	2567119	YYTPOBGPGBIYHM-CMDGGOBGSA-N	288.259	1.336	50	40	CDGB	
N#C[C@H](Cl)Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O	255187949	HVHIRNIKLGYESF-SSDOTTSWSA-N	290.684	1.515	50	40	CDGB	
NNC(=O)c1cc(OCC(F)(F)F)ncc1Cl	725343390	RTIHCASQYLVFDH-UHFFFAOYSA-N	269.610	1.280	50	40	CDGB	
O=C(CCl)NCc1cccc(NC(=O)C2CC2)c1	32626899	KNYABHKXEPDITF-UHFFFAOYSA-N	266.728	1.890	50	40	CDGB	in-vitro
N[C@H]1C[C@H](C(=O)c2ccc(N=C=S)cc2)OC1=O	33655181	BIYXYJJYRAWGFV-VHSXEESVSA-N	262.290	1.246	50	40	CDGB	
COc1cc(OC)cc(C(=O)N/N=C/c2ccc[nH]2)c1	8811021	RKPRSLNTWKNPEF-CXUHLZMHSA-N	273.292	1.796	50	40	CDGB	
CCCCNC(=O)NNC(=O)c1ccc(F)cc1	2102599	UDPYJQWELOGGFA-UHFFFAOYSA-N	253.277	1.570	50	40	CDGB	
O=C1[C@H]2[C@H]3[C@@H]4[C@H](I)[C@@H]2[C@@H]2[C@H]1[C@@H]3[C@H]24	104284745	XCHONFDZXLJZCW-ZNSOKNCSSA-N	272.085	1.357	50	40	CDGB	
CCNC(=O)C(=O)N/N=C/c1ccc(C(F)(F)F)cc1	408999647	VHIHEDLACLCIEV-REZTVBANSA-N	287.241	1.292	50	40	CDGB	
C/C=C/C=C/C(=O)NNC(=O)[C@@H]1COc2ccccc2O1	6053574	IQKIFTTZZOSWCH-OYWNETOHSA-N	288.303	1.106	50	40	CDGB	
Cc1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)[nH]n1	18240563	XQFIRBQVDPBWJT-VZUCSPMQSA-N	279.281	1.452	50	40	CDGB	
CC(C)C(=O)NNS(=O)(=O)c1ccc(F)c(F)c1F	9950900	PQFQQJJFQTZIAO-UHFFFAOYSA-N	296.270	1.069	50	40	CDGB	
O=C(c1ccccc1)[C@H](Br)CN1CCOCC1	31912164	BIGOZLWUGQRJNZ-GFCCVEGCSA-N	298.180	1.965	50	40	CDGB	
CS(=O)(=O)[C@@H](Cl)[C@@H](O)c1ccc(F)cc1	96518871	CALIUGOYYKFBTN-DTWKUNHWSA-N	252.694	1.469	50	40	CDGB	
C[C@@H](C(=O)NCCCCl)N1C[C@@H](C)O[C@H](C)C1	575424277	YCNXCZAGTRJXPR-MXWKQRLJSA-N	262.781	1.229	50	40	CDGB	
COc1ccc(NC(=O)CCNC(=O)[C@@H](C)Cl)cc1	15423069	YJEBPVMLSBTQQJ-SECBINFHSA-N	284.743	1.767	50	40	CDGB	
O=C(CN1CCOCC1)N/N=C\C=C\c1ccccc1	15962318	XWMWSVTWEZKJRW-QSJINSDNSA-N	273.336	1.134	50	40	CDGB	
COc1cc(/C=C(\C#N)C(=O)N2CCCC2)ccc1O	16437855	QEKDVBUPKGUMNZ-XYOKQWHBSA-N	272.304	1.930	50	40	CDGB	
CC(C)=NNC(=O)CSc1nc(C)cc(N(C)C)n1	495441	NTXNVLXSTABRCS-UHFFFAOYSA-N	281.385	1.455	50	40	CDGB	
COc1nc2ccccc2cc1/C=N/NC(=O)CC#N	716190	OBEZMNDDEWHBQE-CXUHLZMHSA-N	268.276	1.607	50	40	CDGB	
COc1cccc(NC(=O)CN(C)C(=O)CCl)c1	12504843	BYHQWGOWUCPCCH-UHFFFAOYSA-N	270.716	1.331	50	40	CDGB	
Cc1nc2ccccc2c(C)c1CC(=O)NNC(=O)C1CC1	26967243	RISBQYJBVRIDPT-UHFFFAOYSA-N	297.358	1.952	50	40	CDGB	
CO[C@@H](C(=O)N/N=C/c1cccnc1)c1ccccc1	59502272	RKWMWXKNUVKTNW-SWEABUAFSA-N	269.304	1.919	50	40	CDGB	
CC[C@@H](C(=O)NN)n1nc(C)c(Br)c1C	2537783	WWEISAUCSQXYBO-ZETCQYMHSA-N	275.150	1.203	50	40	CDGB	
C/C(=N/NC(=O)Cc1cc(O)n[nH]1)c1cccs1	3903203	UOYHZPUVWOXHEG-GHXNOFRVSA-N	264.310	1.260	50	40	CDGB	
CCCC(=O)NNC(=S)Nc1ccc2c(c1)OCCO2	6389117	HWAMRPHTQIRQBG-UHFFFAOYSA-N	295.364	1.576	50	40	CDGB	
Cc1ccc(S(=O)(=O)NNC(=O)c2ccco2)c(C)c1	7519691	BMHPHPYBQRQSGB-UHFFFAOYSA-N	294.332	1.520	50	40	CDGB	
Cc1ccc(/C=N\NC(=O)c2cc([N+](=O)[O-])ccc2O)o1	33511530	WLLJPDYUUKKQIT-AUWJEWJLSA-N	289.247	1.966	50	40	CDGB	
O=S1(=O)C[C@H]2[C@H](C1)SSN2c1ccccc1	5377622	KSADJZVJFLXIKO-UWVGGRQHSA-N	273.404	1.969	50	40	CDGB	
NNC(=O)C12C[C@@H]3C[C@@H](C1)CC(n1cnc(Cl)n1)(C3)C2	100146365	LYIUVLMHHXZHBQ-FGRABYKZSA-N	295.774	1.217	50	40	CDGB	
Cc1cc(C)n(CC(=O)N/N=C/c2ccc(N(C)C)cc2)n1	188801	LNHHWKIBVOTFOL-LICLKQGHSA-N	299.378	1.716	50	40	CDGB	
O=C(NNC(=O)c1ccc(F)cc1)NC(C1CC1)C1CC1	45613131	WPEARNUHQQBMEI-UHFFFAOYSA-N	291.326	1.958	50	40	CDGB	
CC(=O)NNc1ncnc2c1cnn2-c1ccc(C)c(C)c1	13496875	IUXSMTAUSQVXSU-UHFFFAOYSA-N	296.334	1.895	50	40	CDGB	
N#CC1=C(N)n2ncc(C#N)c2N[C@@H]1c1ccccc1	4089308	DAWZOECERNMKIK-GFCCVEGCSA-N	262.276	1.572	50	40	CDGB	
C/C(=N/NC(=O)CC#N)[C@@H]1COc2ccccc2O1	4117893	UYPLDBKBDJVSSC-ZENNRRHLSA-N	259.265	1.232	50	40	CDGB	
N#CC(C#N)=C(N)[C@@]1(C#N)O[C@H]1c1ccc(F)cc1	66088267	FBMSASBUAQECSA-QWHCGFSZSA-N	254.224	1.419	50	40	CDGB	
CC(C)/C=N\N1C(N)=C(C#N)C(C#N)(C#N)[C@@H]1C(C)C	31870887	YXZRGFPAXFFSPR-LOVBMKLUSA-N	270.340	1.696	50	40	CDGB	
N#CC(I)I	72399714	KYQFQQBHGKPDHL-UHFFFAOYSA-N	292.845	1.706	50	40	CDGB	in-vitro
Cc1ccccc1[C@@H](O)[C@@H](Br)S(C)(=O)=O	96519043	REPCVODPSRXQBG-ZJUUUORDSA-N	293.182	1.794	50	40	CDGB	
COc1ccc(C(=O)NNC(=O)C2CCCC2)cc1OC	12864332	YCYPCXSYARWERL-UHFFFAOYSA-N	292.335	1.655	50	40	CDGB	
CNC(=S)NNC(=O)c1cc(C)nc2ccccc12	6825649	QIGDDVYUBPVKJD-UHFFFAOYSA-N	274.349	1.282	50	40	CDGB	
O=C(O)CN1CCCC[C@@H]1CI	79390398	WFZJPCBZFDKCFX-SSDOTTSWSA-N	283.109	1.361	50	40	CDGB	
CCCCC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O	36007881	PZQJYXPDCDRIOH-MDWZMJQESA-N	265.269	1.941	50	40	CDGB	
Cc1cnn(CC(=O)N/N=C/c2ccc(F)s2)c1	252483079	DUJXGZUOKWPTKC-WLRTZDKTSA-N	266.301	1.542	50	40	CDGB	
CN1C=CC(=C(O)C(C#N)=C2N=c3ccccc3=N2)C=C1	585162756	QIJBUXXYKRZIBR-UHFFFAOYSA-N	276.299	1.459	50	40	CDGB	
CN(C)c1ccccc1C(=O)NCCBr	675038116	OVHHAADVELJLSS-UHFFFAOYSA-N	271.158	1.877	50	40	CDGB	
COC1(OC)C(C#N)=C(c2ccccc2)C1(OC)OC	5521186	KZTAASCXLYJWEM-UHFFFAOYSA-N	275.304	1.956	50	40	CDGB	
COc1cc(/C=C(/C#N)C(N)=O)c([N+](=O)[O-])cc1OC	16194844	QXQNQUBSIXWOQB-BAQGIRSFSA-N	277.236	1.004	50	40	CDGB	
N#CC1(C(N)=O)C[C@H](Br)[C@H](Br)C1	162268	AJRQOPKXIAMEGM-VAPWPJCZSA-N	295.962	1.302	50	40	CDGB	
COc1ccccc1CC(=O)NNC(=O)c1cccs1	320280	NOJHJDRYUPGYPX-UHFFFAOYSA-N	290.344	1.760	50	40	CDGB	
CN(C)C(=O)Oc1ccc([N+](=O)[O-])cc1OC(=O)N(C)C	1693816	OPCXFQFJXBDNEN-UHFFFAOYSA-N	297.267	1.716	50	40	CDGB	
Cc1ccc(NCC(=O)N/N=C2/CCCN2)c(C)c1	3185217	ABXZTWPCJUMGCN-UHFFFAOYSA-N	260.341	1.528	50	40	CDGB	
COC(=O)[C@@H]1C[C@@H](Cl)CN1C(=O)c1ccco1	1393280	UAMXCZPAQVANPU-SFYZADRCSA-N	257.673	1.275	50	40	CDGB	
CC(C)CO[C@]1(C)OC(N)=C(C#N)C1=C(C#N)C#N	100236566	OOCFSBHPTGEKKV-CYBMUJFWSA-N	258.281	1.443	50	40	CDGB	
CCN(NC(=O)c1ccnn1C)c1ccc(C)cc1	58357627	IVSOFLJSNFRVQJ-UHFFFAOYSA-N	258.325	1.900	50	40	CDGB	
CCOC(=O)N/N=C/c1ccc(C(=O)OC)cc1	3471435	GLPXEYQSTZZSKY-MDWZMJQESA-N	250.254	1.553	50	40	CDGB	
O=C(NNC(=O)c1c[nH]c2ccccc12)c1cccnc1O	12940857	YCEVREVARIQNBJ-UHFFFAOYSA-N	296.286	1.343	50	40	CDGB	
O=C(Cc1cccc(F)c1)NNC(=O)c1cccs1	6784300	TYUUZVJHGZPWIG-UHFFFAOYSA-N	278.308	1.891	50	40	CDGB	
CS(=O)(=O)[C@H](Br)[C@H](O)c1ccccc1F	96519032	JUFSMFYTJMNOLJ-BDAKNGLRSA-N	297.145	1.625	50	40	CDGB	
Cc1nc2c(o1)NC(N)=C(C#N)[C@@H]2c1c[nH]nc1C	5687137	NRTAMCLVSKMWOR-SECBINFHSA-N	256.269	1.266	50	40	CDGB	
O=C(CC[C@H]1NC(=O)OC1=O)OCc1ccccc1	100026547	UGCBVSDSTGUPBC-SNVBAGLBSA-N	263.249	1.145	50	40	CDGB	in-vitro
O=S(=O)(O)[C@@H](Br)c1ccccc1	6581839	AZBXQLWHTKOIIH-SSDOTTSWSA-N	251.101	1.968	50	40	CDGB	
O=C(N/N=C/c1cccc(O)c1O)c1ccccn1	3267145	CAZITDTWFPYCOZ-OVCLIPMQSA-N	257.249	1.257	50	40	CDGB	
CC(C)C(=O)NNS(=O)(=O)c1ccc(Cl)s1	10214562	FGWFVVBKNZAXES-UHFFFAOYSA-N	282.774	1.367	50	40	CDGB	
CC(C)NC(=S)NNC(=O)c1ccc(Cl)cc1	5274177	WNHSOMXJBZTHPT-UHFFFAOYSA-N	271.773	1.857	50	40	CDGB	
COc1ccc(Cl)c2c(=O)ccn(CCC(=O)NN)c12	64874736	FCHZFCJPTRKOQK-UHFFFAOYSA-N	295.726	1.044	50	40	CDGB	
O=[P@@]1(NCCCl)OCC[C@@H](OO)N1CCCl	73417511	YGZIWEZFFBPCLN-QZTNRIJFSA-N	293.087	1.700	50	40	CDGB	in-vivo
O=C(N/N=C1\CCCC[C@@H]1[N+](=O)[O-])c1ccncc1	5385068	NKXJPYXGDPYKMT-IWQAVIMZSA-N	262.269	1.387	50	40	CDGB	
CC[C@H](OC)C(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2	58416268	WQAQYCQGSWDLOQ-PCPABOIYSA-N	294.395	1.775	50	40	CDGB	
C=CCNC(=S)NNC(=O)c1ccccc1F	4696109	ICXQXCNRUGPZCS-UHFFFAOYSA-N	253.302	1.121	50	40	CDGB	
CCNC(=S)NNC(=O)COc1cc(C)cc(C)c1C	6655126	HHICWTNNTPWHQA-UHFFFAOYSA-N	295.408	1.506	50	40	CDGB	
COc1ccc(NC(=O)C(=O)NN=C2CCCC2)cc1	4702987	VZVLHUKCCFAGAF-UHFFFAOYSA-N	275.308	1.680	50	40	CDGB	
O=C(N/N=C/c1ccoc1)c1ccc([N+](=O)[O-])cc1	4752956	XPSMWWWBBOYZGV-NTUHNPAUSA-N	259.221	1.952	50	40	CDGB	
C[C@H]1/C(=N\NC(N)=O)CC[C@@]1(C(=O)O)c1ccccc1	4763996	OHKMLXFPLWZYAT-DAWBHTDISA-N	275.308	1.463	50	40	CDGB	
CNC(=S)NNC(=O)Cc1cccc(Cl)c1	6734707	FEUGIQSBNMIPFQ-UHFFFAOYSA-N	257.746	1.008	50	40	CDGB	
CC(=O)N(C1CC1)[C@@H]1CCCN(C(=O)CCl)C1	79417132	NIHXMWHXFHGKPC-LLVKDONJSA-N	258.749	1.227	50	40	CDGB	
CCNC(=O)NNC(=O)NC12C=C3C[C@H](C[C@H](C3)C1)C2	95481010	ZGXFGJSUZMEVPT-BVUQATHDSA-N	278.356	1.409	50	40	CDGB	
CCS(=O)(=O)[C@H](Cl)[C@H](O)c1cccc(N)c1	96518940	NBUBNQMSNWUQBI-ZJUUUORDSA-N	263.746	1.302	50	40	CDGB	
BrC[C@H](Br)C1OCCCO1	5600053	NFLAAAWOZQTFBV-YFKPBYRVSA-N	273.952	1.908	50	40	CDGB	
COCCNC(=S)NNC(=O)c1ccc(Cl)cc1	16218523	OQHAHOVQBZRKDG-UHFFFAOYSA-N	287.772	1.095	50	40	CDGB	
CC(=O)OCc1cc(C)cc(/C=N/NC(N)=O)c1C	2771177	BMUUQCLUQWTDBT-GIDUJCDVSA-N	263.297	1.369	50	40	CDGB	
NNC(=O)Oc1c(Cl)cc(Cl)cc1[N+](=O)[O-]	1671055	WGKFOHUJONTREX-UHFFFAOYSA-N	266.040	1.864	50	40	CDGB	
COCC(=O)NNC(=S)Nc1ccc(C)cc1C	6400355	JQOLDFBLHBUYNV-UHFFFAOYSA-N	267.354	1.267	50	40	CDGB	
O=C(O)CNC1CCC(I)CC1	79390409	ZTTVISMKUJPMSV-UHFFFAOYSA-N	283.109	1.407	50	40	CDGB	
CN(C)c1ccc(/C=N/NC(N)=O)cc1Br	59462413	VTPKXSSUMLCTHX-AWNIVKPZSA-N	285.145	1.517	50	40	CDGB	
CC(=O)NNC(=O)CCn1cnc2cc(C)c(C)cc21	418170	CFSZJZJGFXXHMV-UHFFFAOYSA-N	274.324	1.211	50	40	CDGB	
CN(C)c1nc(N)nc(/C(C#N)=C\c2ccco2)n1	48520881	VQQRUCYVEAHVED-VURMDHGXSA-N	256.269	1.177	50	40	CDGB	
CN(C)c1ccc(C(=O)NNC(=O)c2cccs2)cc1	6910989	BIWNBEULSJGSIK-UHFFFAOYSA-N	289.360	1.889	50	40	CDGB	
CO[C@@H](CC(=O)NN)c1nc2ccccc2s1	72221186	NHNXABYMRCIRLT-QMMMGPOBSA-N	251.311	1.364	50	40	CDGB	
N#CCOc1ccccc1/C=N/NC(=O)c1ccco1	44062094	RHOOGENOPGTJFO-MHWRWJLKSA-N	269.260	1.946	50	40	CDGB	
CC(C)C[C@@H]([C@@H](B(O)O)C(C)C)N1CCOCC1	195760864	BVXSZSRGASLBGY-STQMWFEESA-N	257.183	1.232	50	40	CDGB	
CS(=O)(=O)[C@H](Cl)C(=O)c1ccc([N+](=O)[O-])cc1	96517753	VQGAKHKWMKHVGP-VIFPVBQESA-N	277.685	1.387	50	40	CDGB	
COc1ccc(C(=O)N/N=C/c2cccnc2)cc1OC	363329	YJLAWWHAMKIMBU-LICLKQGHSA-N	285.303	1.863	50	40	CDGB	
COc1ccc2nc(SCC(=O)NN)cc(C)c2c1	542392	JJVTWQSDQIMXRW-UHFFFAOYSA-N	277.349	1.634	50	40	CDGB	
CN1C(=O)CC[C@]23CC=C(C#N)O[C@]12CCCC3=O	4267749	NAHHYKFRHWKUMC-KBPBESRZSA-N	260.293	1.502	50	40	CDGB	
C[C@H]1CN(C(=O)[C@H](C)Br)C[C@H](C)O1	108359978	KVAHQSIBLJWSIJ-FXQIFTODSA-N	250.136	1.406	50	40	CDGB	
COc1ccc(-c2ccnc(SCC(=O)NN)n2)cc1	2534388	YNDSQSMHAQOOPQ-UHFFFAOYSA-N	290.348	1.234	50	40	CDGB	
O=C(Cc1ccc(F)cc1)NNC(=O)c1ccncc1	13001413	IXCCPKKXGBHNEL-UHFFFAOYSA-N	273.267	1.224	50	40	CDGB	
COc1ccc(Cl)cc1NC(=S)NNC=O	16989949	XJAFQCWXTJVHPM-UHFFFAOYSA-N	259.718	1.296	50	40	CDGB	
CN(C)c1ccc(/C=N/NC(=O)CN2CCCCC2)cc1	20248618	IEILDHGPTAVOQE-SFQUDFHCSA-N	288.395	1.689	50	40	CDGB	
NNC(=O)c1ccc2nc3c(nc2c1)[C@@H]1CC[C@H]3C1	217621768	RELUEYMVZKKWIF-JGVFFNPUSA-N	254.293	1.598	50	40	CDGB	
O=C(Cn1cncn1)N/N=C/c1ccccc1Cl	547354	WWKXDOSSLHYAHD-LHHJGKSTSA-N	263.688	1.082	50	40	CDGB	
O=C(CCCl)N1CCN(c2ccccn2)CC1	12759626	FJEZAOCOLXYADV-UHFFFAOYSA-N	253.733	1.359	50	40	CDGB	
NNC(=O)c1ccc(N2CCCCC2)cc1Cl	12336512	CSFNRLGTCJUJFX-UHFFFAOYSA-N	253.733	1.934	50	40	CDGB	
NNC(=O)COC(=O)c1c2c(nc3ccccc13)CCCC2	16844955	SYGSEQUGOSUSJW-UHFFFAOYSA-N	299.330	1.260	50	40	CDGB	
O=C(COc1ccccc1)N/N=C\c1ccccc1O	17041604	OEXOEIWRQZZWQW-YBEGLDIGSA-N	270.288	1.921	50	40	CDGB	
CC(C)(C)OC(=O)N1CCC(NC(=O)CCl)CC1	35957689	ZOBCZJALTMZRTA-UHFFFAOYSA-N	276.764	1.741	50	40	CDGB	
CCOC(=O)/C(C#N)=C/c1ccc(N2CCOCC2)cc1	238531	UMRNKORTAYWOKI-SDNWHVSQSA-N	286.331	1.993	50	40	CDGB	
Cc1cccc(/C=N/NC(=O)c2ccncc2)c1O	3157437	RCRUIXMYBZCMBX-CXUHLZMHSA-N	255.277	1.860	50	40	CDGB	
O=C(NNc1ncccn1)c1ccc(N2CCOC2=O)cc1	43014186	IJCZCYDHBZQWSW-UHFFFAOYSA-N	299.290	1.190	50	40	CDGB	
CCC(CC)=NNC(=O)CC(=O)NCc1ccccc1	59444846	PFWZTUKTWFUZSS-UHFFFAOYSA-N	275.352	1.985	50	40	CDGB	
Cn1c(=O)c(C(=O)NCCCCl)c(O)c2ccccc21	3015491	FROLVJYLTYDOLR-UHFFFAOYSA-N	294.738	1.603	50	40	CDGB	
C=CCNC(=S)NNC(=O)CCc1ccccc1	6361744	AFTXCHGREWASBH-UHFFFAOYSA-N	263.366	1.301	50	40	CDGB	
Cn1cccc1/C=C(\C#N)C(=O)NCc1ccco1	16989473	YEJGKVJAFSABMD-DHZHZOJOSA-N	255.277	1.841	50	40	CDGB	
O=C(NNc1ncc(Cl)cn1)c1cccs1	72427708	GJBSVBMLHCXIFZ-UHFFFAOYSA-N	254.702	1.948	50	40	CDGB	
CC/C(=N\NC(=O)c1cc(C)n[nH]1)c1ccc(O)cc1	12401996	SZGCAJNUQUVPIY-FOWTUZBSSA-N	272.308	1.968	50	40	CDGB	
Cc1ccc(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)o1	5547632	KJLWSHUXKTVLKQ-VGOFMYFVSA-N	289.247	1.966	50	40	CDGB	
COc1ccc(C(=O)NNc2nc(C(=O)O)cs2)cc1	1020650	UKTXGDYVGVKPAI-UHFFFAOYSA-N	293.304	1.607	50	40	CDGB	
O=C(Cc1cccs1)N/N=C\c1ccc([N+](=O)[O-])o1	4714541	QACLTFHVKPMDBV-GHXNOFRVSA-N	279.277	1.942	50	40	CDGB	
CCCCNC(=O)C(=O)N/N=C/c1cccc(OC)c1	59386555	ZPGJXWRNDNLLSW-MHWRWJLKSA-N	277.324	1.062	50	40	CDGB	
CN(C)c1nc(N)nc(/C(C#N)=C\c2cccc(F)c2)n1	96931695	LNALXUJWZYLTFG-POHAHGRESA-N	284.298	1.723	50	40	CDGB	
Nc1nc(NNC(=O)c2ccccc2Cl)ncc1F	33872705	CRPCNXJDNRUDDG-UHFFFAOYSA-N	281.678	1.608	50	40	CDGB	
COCCCNC(=O)/C(C#N)=C/c1cccc(OC)c1	5070163	NMKWJLKNOIAGQZ-UKTHLTGXSA-N	274.320	1.755	50	40	CDGB	
CCOC(=O)C/C(C)=N\NC(=O)COc1ccccc1C	13147179	BOJUEZURZSYOLY-VBKFSLOCSA-N	292.335	1.819	50	40	CDGB	
N#CC1=C(N)Nn2c(COc3ccccc3)nnc2S1	20728341	NTKUFVIJDAYZRU-UHFFFAOYSA-N	286.320	1.158	50	40	CDGB	
CC(C)SCC(=O)NNC(=O)c1ccccc1	24559222	PPOAESNQQMKHCV-UHFFFAOYSA-N	252.339	1.589	50	40	CDGB	
Cc1nccn1CC(=O)N/N=C/c1ccccc1O	1278289	PVBNVUMZAPAFDP-OVCLIPMQSA-N	258.281	1.047	50	40	CDGB	
C=CCNC(=O)C(=O)N/N=C(\C)CCc1ccccc1	58885579	OJDGSOLVRHEMGJ-SFQUDFHCSA-N	273.336	1.414	50	40	CDGB	
CCN1CCC(=NNC(=O)c2ccccc2O)CC1	57428266	BLIASEBWJRVPOG-UHFFFAOYSA-N	261.325	1.594	50	40	CDGB	
CC[C@@H](OC)C(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2	58416270	WQAQYCQGSWDLOQ-RRHJKOLHSA-N	294.395	1.775	50	40	CDGB	
CCc1ccc(C(=O)NNC(=O)c2cnccn2)cc1	11218026	UBHHERNORIPXCJ-UHFFFAOYSA-N	270.292	1.114	50	40	CDGB	
COc1ccc(CC(=O)N/N=C/c2ccccn2)cc1	5526930	KRTFKDSELOUOLJ-GZTJUZNOSA-N	269.304	1.783	50	40	CDGB	
Cc1c(-c2ccc(C(=O)NN)o2)cccc1[N+](=O)[O-]	73640266	MSPXDMGWANZEEB-UHFFFAOYSA-N	261.237	1.767	50	40	CDGB	
COc1ccc([C@H](O)[C@@H](Cl)S(C)(=O)=O)cc1	96518902	VJEWRYQMMOPHOE-UWVGGRQHSA-N	264.730	1.338	50	40	CDGB	
O=C(NNC(=O)[C@@H]1CC12CCC2)[C@@H]1[C@H]2CCCC[C@H]21	245380171	SKOYWDBYIOYWOC-WHOHXGKFSA-N	262.353	1.760	50	40	CDGB	
COc1cccc(/C(C#N)=N/NC(=O)c2nc[nH]c2C)c1	16940194	AVSZARSFPHJLRA-LDADJPATSA-N	283.291	1.384	50	40	CDGB	
CC(C)NC(=O)C(=O)N/N=C/c1ccc(O)c(Cl)c1	6327584	YJAITDJWGVHPBM-MKMNVTDBSA-N	283.715	1.020	50	40	CDGB	
C[C@@H](Cl)C(=O)NCCC(=O)Nc1ccc(F)cc1	8733177	KJLPTXOCBUDECI-MRVPVSSYSA-N	272.707	1.898	50	40	CDGB	
COc1ccccc1NCC(=O)N/N=C/c1ccc(O)cc1	3317540	NMWMLDMUCZWASA-VCHYOVAHSA-N	299.330	1.963	50	40	CDGB	
COC(=O)CSC1=C(C#N)[C@@H](c2ccco2)CC(=O)N1	409142617	KZUMCHINUBHSDZ-QMMMGPOBSA-N	292.316	1.524	50	40	CDGB	
O=CNNC(=S)Nc1ccccc1C(F)(F)F	5942095	ONPSJDKKCDVCDA-UHFFFAOYSA-N	263.244	1.653	50	40	CDGB	
CC[C@H](C(=O)NNc1nnc(C)c(O)n1)c1ccccc1	22701307	HBZBELLFYHMCLH-NSHDSACASA-N	287.323	1.523	50	40	CDGB	
O=C(NNc1ncnc2[nH]ncc12)c1ccccc1	44928588	MNBBOHVOEBPSJE-UHFFFAOYSA-N	254.253	1.110	50	40	CDGB	
O=C(Cc1ccncc1)N/N=C/c1cccc(O)c1	255187921	HQDNSDJOQAESOP-MHWRWJLKSA-N	255.277	1.480	50	40	CDGB	
CCN1CCC[C@H](NC(=O)NNc2ccc(Cl)nn2)C1	57870095	SCWDEOHXLJELIJ-VIFPVBQESA-N	298.778	1.240	50	40	CDGB	
O=C(NNC(=S)Nc1ccccc1)c1csnn1	1775968247	ANTCAABXCRYMET-UHFFFAOYSA-N	279.350	1.170	50	40	CDGB	
C[C@H]1CCCC[C@H]1NC(=S)NNC(=O)C1CCC1	42085512	FSJGHLYDJLBEHB-GXSJLCMTSA-N	269.414	1.861	50	40	CDGB	
CCN(CC)P(=O)(c1cccn1C)c1cccn1C	1567396	YODVKQABVJZFJB-UHFFFAOYSA-N	279.324	1.934	50	40	CDGB	
COc1ccc([C@H]2CS(=O)(=O)C[C@@H]2Cl)cc1	2390642	XUJICAYIXOWBFT-MNOVXSKESA-N	260.742	1.815	50	40	CDGB	
Cc1ccc(C)c(NC(=O)C(=O)N/N=C/c2ccccn2)c1	59516104	PNWKJOFBFKWWTC-VCHYOVAHSA-N	296.330	1.787	50	40	CDGB	
N#C/C(C(=S)NCc1ccccc1)=C(\N)N1CCCC1	104313108	NCSZDOLYFOWYJD-YPKPFQOOSA-N	286.404	1.893	50	40	CDGB	
Cc1ccc2cc(/C=N/NC(=O)[C@@H](C)N)c(Cl)nc2c1	5071064	USUBMQMSPSBCPG-KFPHLYOZSA-N	290.754	1.994	50	40	CDGB	
NC(=O)NNC(=O)c1ccc(Cc2ccccc2)o1	39404083	LKDSDVMDWJQWNX-UHFFFAOYSA-N	259.265	1.184	50	40	CDGB	
Cc1ccc(C(=O)NN)cc1I	44672135	VQGDQPOOMVSHNX-UHFFFAOYSA-N	276.077	1.203	50	40	CDGB	
O=C1C[C@H]2CC[C@@H](I)[C@H]2N1	95887494	XGDVTFSPDUYSFT-XAHCXIQSSA-N	251.067	1.089	50	40	CDGB	
O=C1N[C@H](c2cccc(Br)c2)C(=O)O1	1772714658	FKAPXKBKFUHXQX-SSDOTTSWSA-N	256.055	1.757	50	40	CDGB	
COC1=CC(=O)C([C@@H](C)c2ccccc2)=C/C1=N/NC(N)=O	17131263	LAFLEFZKJSMCEO-ZPEMJIOOSA-N	299.330	1.854	50	40	CDGB	
O=C(NNc1ccccn1)c1cncc(Br)c1	480222	PRCXFGGJIZWPMX-UHFFFAOYSA-N	293.124	1.996	50	40	CDGB	
Cc1ccc(NC(=O)CN(C)C(=O)CCl)cc1	3311008	VTCGNTYQBBRWBX-UHFFFAOYSA-N	254.717	1.631	50	40	CDGB	
CC(C)NC(=O)C(=O)N/N=C/c1cccc(Cl)c1	59515978	NWVXLRZFPYESFH-VGOFMYFVSA-N	267.716	1.315	50	40	CDGB	
CO[C@H]1CCc2nc(C)c(CCCl)c(=O)n2C1	22054561	UVZFGKIIHMPPOW-VIFPVBQESA-N	256.733	1.294	50	40	CDGB	in-vitro
O=C(CN(C(=O)CCl)C1CC1)c1nccs1	79436192	FQPLUGRRQFPTJM-UHFFFAOYSA-N	258.730	1.556	50	40	CDGB	
CCNC(=O)NNC(=O)CSc1ccc([N+](=O)[O-])cc1	49165996	PSJGCRQFSFQARZ-UHFFFAOYSA-N	298.324	1.037	50	40	CDGB	
CC(=O)OC1=N[C@@H](O)C(Cl)(Cl)C[C@H]1Cl	494952	AMBWQRMXXAOXMG-XINAWCOVSA-N	260.504	1.451	50	40	CDGB	
COC(=O)c1ccc(/C=C(\C#N)C(=O)N(C)C)cc1	1106101	RBIWNYJHTBWQHA-XYOKQWHBSA-N	258.277	1.468	50	40	CDGB	
O=S(=O)(NC[C@H](Cl)CCl)c1ccccc1	104103483	VOPKLHWEWUCGNI-MRVPVSSYSA-N	268.165	1.811	50	40	CDGB	
CC(C)(C)OC(=O)NNC(=O)c1ccccc1C(=O)O	3466798	FLQOIJIFZQKTIV-UHFFFAOYSA-N	280.280	1.554	50	40	CDGB	
COc1ccccc1OCC(=O)N/N=C\c1cccn1C	409097539	MMBYQVOAYMZWFL-YBEGLDIGSA-N	287.319	1.563	50	40	CDGB	
NNC(=O)c1cn(Cc2cccnc2)c2ccccc12	216947380	KTLVADXPFZPUSH-UHFFFAOYSA-N	266.304	1.688	50	40	CDGB	
CN(C(=O)CBr)c1ccc([N+](=O)[O-])cc1	82506158	MHYGOCXPOWBZGK-UHFFFAOYSA-N	273.086	1.953	50	40	CDGB	
COc1ccc(/C(C)=N\NC(N)=O)c(OC)c1OC	95117842	UPUWDXZQEQZXPO-AUWJEWJLSA-N	267.285	1.105	50	40	CDGB	
C[C@H](Cl)C(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1	37829555	APUYSVLWVVOUBH-LURJTMIESA-N	285.756	1.570	50	40	CDGB	
COCCOCCOCCI	39127529	DLGFZOSPWIUMKY-UHFFFAOYSA-N	274.098	1.101	50	40	CDGB	in-vitro
CCOc1ccc(/C=N/NC(N)=O)c(OCC)c1	42453	CPZXLMOMYRYZSS-RIYZIHGNSA-N	251.286	1.486	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)Cc2cc(O)n[nH]2)cc1	4634783	CCKUVQGNKXUFNN-RIYZIHGNSA-N	258.281	1.117	50	40	CDGB	
COc1cccc(/C=N/NC(=O)c2nonc2C)c1	3089622	AQXBSTFAJMVQGP-NTUHNPAUSA-N	260.253	1.151	50	40	CDGB	
C[C@H](Cl)C(=O)N[C@H]1CCCN(c2ncccn2)C1	37013207	UFRUZAPXNDWNAE-UWVGGRQHSA-N	268.748	1.189	50	40	CDGB	
Nc1ccccc1C(=O)NNc1ncnc2ccccc12	5689017	LXXCXHVTWWUQGC-UHFFFAOYSA-N	279.303	1.969	50	40	CDGB	
C[C@](Br)(C(=O)O)[C@@H](Br)C(=O)O	1621868	FSWZFIMNUMKNEU-JLAZNSOCSA-N	289.907	1.073	50	40	CDGB	in-vitro
NNC(=O)c1csc(N/N=C/c2ccccc2)n1	4475277	XFICSPGSHLNFJN-AWNIVKPZSA-N	261.310	1.193	50	40	CDGB	
COc1ccc(C(=O)NNC(=O)c2ccccn2)cc1	290051	IIVGGZPSIBJXJU-UHFFFAOYSA-N	271.276	1.165	50	40	CDGB	
CN(C)c1nc(N)nc(/C(C#N)=C/[C@@H]2C[C@H]3C=C[C@H]2C3)n1	100139871	WYFBVYZBLOGOFH-AEPGFBAPSA-N	282.351	1.639	50	40	CDGB	
Cn1/c(=N\NC(=O)C2CCC2)sc2ccccc21	102805575	ZFPWGLSJEYCCCU-FYWRMAATSA-N	261.350	1.972	50	40	CDGB	
CCOC(=O)N[C@H]1CC=C(C#N)O[C@@H]1NC(=O)OCC	4267664	JGPKNRJWEHTNPR-UWVGGRQHSA-N	283.284	1.001	50	40	CDGB	
C=CCNC(=S)NNC(=O)c1cccc(N(C)C)c1	6568806	UQHPMAYTHIHYBZ-UHFFFAOYSA-N	278.381	1.048	50	40	CDGB	
CNC(=S)NNC(=O)c1ccc2ccccc2c1O	7059983	NFBMCRQQLXCOQL-UHFFFAOYSA-N	275.333	1.284	50	40	CDGB	
O=CNNC(=S)Nc1cccc(Cl)c1Cl	16990676	MGYXCQGSWDHRSD-UHFFFAOYSA-N	264.137	1.941	50	40	CDGB	
CCNC(=O)NNC(=O)COc1ccc(Cl)cc1	46705035	FGXXBNKJIVVPHB-UHFFFAOYSA-N	271.704	1.069	50	40	CDGB	
O=C(C(F)F)C(Br)Br	100473048	KWHXLPQZAKVVKV-UHFFFAOYSA-N	251.852	1.937	50	40	CDGB	in-vitro
O=C(Cn1nnc2ccccc21)N/N=C/c1cccc(O)c1	275619	JFWFFCBPMABVHU-CXUHLZMHSA-N	295.302	1.287	50	40	CDGB	
CCOC(=O)NNC(=O)Cc1c[nH]c2ccccc12	21771290	VLXPFUXWUQMNPL-UHFFFAOYSA-N	261.281	1.488	50	40	CDGB	
COc1ccc(C(=O)NNC2=NCCCCC2)cc1	48719	IBWZEVPTRIYTJW-UHFFFAOYSA-N	261.325	1.902	50	40	CDGB	
C[C@]1(C(=O)NNC(=O)c2ccco2)CC1(Cl)Cl	21896776	QXHZAJZMOLFBQT-SECBINFHSA-N	277.107	1.625	50	40	CDGB	
Cc1noc(C)c1CN1CCN(C(=O)CCl)CC1	57214332	QYLJJHSDFOUVKI-UHFFFAOYSA-N	271.748	1.174	50	40	CDGB	
COc1ccc(Cl)cc1NC(=O)C(=O)NN=C(C)C	59516308	MZLNQYDNIMKKJD-UHFFFAOYSA-N	283.715	1.799	50	40	CDGB	
CCOC(=O)C/C(C)=N/NC(=O)c1ccccc1[N+](=O)[O-]	4066398	UELQTDSHPIURBV-NTEUORMPSA-N	293.279	1.654	50	40	CDGB	
COc1cccc(CN(C)C(=O)CCl)c1OC	4205398	YGHUEZPKAGSLBG-UHFFFAOYSA-N	257.717	1.901	50	40	CDGB	
CNC(=O)/C(C#N)=C\c1cc(OC)c(OC)c(OC)c1	5914020	ZRWATLIWWGKOJP-YHYXMXQVSA-N	276.292	1.365	50	40	CDGB	
Nc1ccccc1C(=O)N/N=C\c1cccc(O)c1	31723742	ODRZEAMWKOUQIJ-SXGWCWSVSA-N	255.277	1.738	50	40	CDGB	
COc1ccccc1C(=O)NNC(=O)c1ccc(F)cc1	290223	JUSLDSVOPHLUNK-UHFFFAOYSA-N	288.278	1.909	50	40	CDGB	
Cc1ccc(C(=O)N/N=C/c2ccc[nH]2)cc1[N+](=O)[O-]	369971	PDFCOENQIDHZPZ-OVCLIPMQSA-N	272.264	1.995	50	40	CDGB	
CC(C)C(=O)NC(=S)NNC(=O)c1ccc(Cl)cc1	6262789	HJRSOHLBRCAGHC-UHFFFAOYSA-N	299.783	1.632	50	40	CDGB	
COCCOc1ccc(N/C=C(\C#N)C(=O)OC)cc1	100376481	HMJXJUJRAFRIHP-ZHACJKMWSA-N	276.292	1.704	50	40	CDGB	
CCCCCC(=O)NNC(=O)Cc1ccc([N+](=O)[O-])cc1	2796064	HZZJKIQQIGFYTR-UHFFFAOYSA-N	293.323	1.865	50	40	CDGB	
Cc1nn(C)c(C)c1C(=O)NNC(=O)Cc1ccccc1	12984688	KOUOEQNSGCCBIQ-UHFFFAOYSA-N	286.335	1.041	50	40	CDGB	
CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CCl)C1=O	9458224	ASCOLXHIXNBOGE-ZDUSSCGKSA-N	295.726	1.114	50	40	CDGB	
CCN(C[C@@H]1COc2ccccc2O1)C(=O)CCl	9646780	XQHOHXFWOUPAFN-SNVBAGLBSA-N	269.728	1.914	50	40	CDGB	
COc1ccc(C(=O)N/N=C/c2ccc(O)c(O)c2)cc1	5359187	YRPGIAVCGJDFSF-CXUHLZMHSA-N	286.287	1.870	50	40	CDGB	
COC(=O)[C@H]1CC[C@@](C)(/C(C)=N/NC(N)=O)C1(C)C	4701375	XRDWRSBTFFBFNP-ZSDSXRFRSA-N	269.345	1.646	50	40	CDGB	
Cc1cc(NNC(N)=O)nc(Cc2ccccc2)n1	1270689	ZFWVVZQMDQBSPF-UHFFFAOYSA-N	257.297	1.371	50	40	CDGB	
CC(=O)O[C@@]12C=C(C)[C@@H]([C@H]3C(=O)OC(=O)[C@@H]31)C(C)(C)C2	104130631	QNAPLFAEUJGFFE-JNIYBQFBSA-N	278.304	1.610	50	40	CDGB	
O=C(N/N=C/[C@@H]1C[C@H]2CC[C@H]1C2)c1cc(O)c(O)c(O)c1	107907765	KBNYJMWSFDNCDJ-JPNQUCQUSA-N	290.319	1.955	50	40	CDGB	
CCOC(=O)NNC(=O)CSCc1ccncc1	58840965	DOPVKQLNXUFEKO-UHFFFAOYSA-N	269.326	1.092	50	40	CDGB	
CC(=O)N/N=C/c1c(C)nn(-c2ccccc2)c1O	100663145	VZGPXJZTJFJBOS-RIYZIHGNSA-N	258.281	1.356	50	40	CDGB	
CCOC(=O)C(=O)N/N=C/c1cccc(Br)c1	2301570	BDHOYXFMLJHGAY-NTUHNPAUSA-N	299.124	1.462	50	40	CDGB	
CN(Cc1ccc2c(c1)OCCO2)C(=O)CCl	4219099	IMYPPXSQYJGRRV-UHFFFAOYSA-N	255.701	1.655	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)c2cc(C)n[nH]2)c(O)c1	6493751	XBGFJKPKOYFNCS-VGOFMYFVSA-N	258.281	1.496	50	40	CDGB	
CCNC(=S)NNC(=O)c1ccc(Cl)cc1	5795358	GHQMZSQXWFBQAG-UHFFFAOYSA-N	257.746	1.469	50	40	CDGB	
CSc1nc(N)nc2c1ncn2CCCCl	30835706	BXJCTUPTUKDNFB-UHFFFAOYSA-N	257.750	1.759	50	40	CDGB	
CCS(=O)(=O)[C@@H](Cl)[C@@H](O)c1cccc([N+](=O)[O-])c1	96518939	VWQBIESOXMNPPL-VHSXEESVSA-N	293.728	1.628	50	40	CDGB	
CN(C)c1ccc(/C=N/NC(=O)[C@@H](O)c2ccccc2)cc1	3024953	JXNIOAVDFZTSMI-IQFISFIMSA-N	297.358	1.936	50	40	CDGB	
O=C(Cl)O[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2OC(=O)Cl	100002599	WXQRCZYCGISTAS-ZXXMMSQZSA-N	271.052	1.272	50	40	CDGB	
Cc1ccccc1C(=O)NNC(=O)CC(C)(C)CC(=O)O	16479269	XHFAPFSLDHUHAG-UHFFFAOYSA-N	292.335	1.647	50	40	CDGB	
COc1ccc(C(=O)NNC(=O)c2cc(C)oc2C)cc1	16509811	OXZNYSRLHOZTPN-UHFFFAOYSA-N	288.303	1.980	50	40	CDGB	
Cc1cc(SCC(=O)NN)nc(-c2ccccc2)n1	223458634	IOZOUHMCHGGTRA-UHFFFAOYSA-N	274.349	1.534	50	40	CDGB	
COc1cccc(N2C[C@H](C(=O)Cl)CC2=O)c1	45952893	PLUUFFSBXGWOJX-MRVPVSSYSA-N	253.685	1.814	50	40	CDGB	
N#C/C(=C/c1ccc(Br)s1)C(N)=O	256291	QKJHCHZYOGNDGZ-HYXAFXHYSA-N	257.112	1.903	50	40	CDGB	
CCOC(=O)[C@@H]1[C@H](C)[C@H](Br)C(=O)O[C@@H]1C	5409977	UIRHINGTVSYSOQ-OSMVPFSASA-N	279.130	1.511	50	40	CDGB	
N#CCC(=O)N/N=C(\CC(=O)C(F)(F)F)C(F)(F)F	4060635	HQKDNFHOTSKGTA-AYSLTRBKSA-N	289.135	1.456	50	40	CDGB	
Cc1cc(N)nc(NNC(=O)c2cccc(Cl)c2)n1	225559619	HVJGLAYFZAVSLD-UHFFFAOYSA-N	277.715	1.778	50	40	CDGB	
CCOC(=O)NNC(=O)c1ccc2c(c1)CCO2	32795754	QQSJWGPYZWRZRI-UHFFFAOYSA-N	250.254	1.012	50	40	CDGB	
CC(=O)NNC(=O)Cc1ccc(OC(C)C)cc1	551261	NXXVAPKCCFZOSW-UHFFFAOYSA-N	250.298	1.184	50	40	CDGB	
CC1(C)C(=O)N[C@@H]2CCCC[C@H]2N1C(=O)CCl	873723	ATSKZXJJPRDUNH-RKDXNWHRSA-N	258.749	1.273	50	40	CDGB	
C[C@]1(C(=O)NCc2ccccn2)C[C@@H]1Br	5330380	KXTFHEYUCOFKOO-ONGXEEELSA-N	269.142	1.871	50	40	CDGB	
CCS(=O)(=O)CCCI	83445691	KEAWVIQRLWKDMX-UHFFFAOYSA-N	262.112	1.246	50	40	CDGB	
CCn1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)n1	253396919	FEZFMCLRAWWRSA-ZDUSSCGKSA-N	284.319	1.718	50	40	CDGB	
CCN1CCC(=NNC(=O)c2ccc3c(c2)OCO3)CC1	369888	SNKFDJYPQJERGP-UHFFFAOYSA-N	289.335	1.617	50	40	CDGB	
Cc1ccc(C(=O)NNC(=O)c2ccoc2C)cn1	22836787	WDPSPHMUNDGRAK-UHFFFAOYSA-N	259.265	1.366	50	40	CDGB	
Cn1/c(=N\NC(=O)COCC2CC2)sc2ccccc21	104355632	MYUFQGATIIFLRO-JQIJEIRASA-N	291.376	1.598	50	40	CDGB	
O=C(NNc1ccccn1)c1ccccc1CC[N+](=O)[O-]	1385849	AWRCUMANIORGOE-UHFFFAOYSA-N	286.291	1.658	50	40	CDGB	
C/[N+]([O-])=C1\C(=O)[C@]2(C)CC[C@@H]1[C@@]2(C)CBr	100746468	NJFGEVVMTPQGSP-FTWBMJKCSA-N	274.158	1.968	50	40	CDGB	
Cc1ccc(NCC(=O)NNC(=O)C2CCCC2)cc1	12644933	SKZISUYNGKYLGH-UHFFFAOYSA-N	275.352	1.745	50	40	CDGB	
CCOc1cc2c(cc1/C=C(\C#N)C(N)=O)O[C@@H](C)C2	6209247	COMWIXWAFSUDSM-NRIUJFNNSA-N	272.304	1.801	50	40	CDGB	
CCOC(=O)NNC(=O)c1nccc2ccccc12	72047150	SHPXQIIOWNICBP-UHFFFAOYSA-N	259.265	1.626	50	40	CDGB	
Cc1cc2c(c(=O)[nH]1)[C@H](c1cccnc1)C(C#N)=C(N)O2	18137631	VEGWIZVZNCUFGQ-GFCCVEGCSA-N	280.287	1.297	50	40	CDGB	
NC(=O)[C@@H](NNC(=O)c1ccc(F)cc1)c1ccccc1	32903024	ASVHTYHYVFQSPG-ZDUSSCGKSA-N	287.294	1.287	50	40	CDGB	
N#CCOc1ccccc1/C=N/NC(=O)c1cccnc1	6884423	OKTGEQLCSVEMEP-WOJGMQOQSA-N	280.287	1.748	50	40	CDGB	
CC1(C)C[C@]2(C[C@@H](CBr)OC2=O)C(=O)O1	1409897	ZMUXXCGJGBEFQI-WKEGUHRASA-N	277.114	1.409	50	40	CDGB	
O=C(NNC(=O)c1cccc(O)c1)NC1CCCCC1	9743193	ASAHMFWQLJOTFZ-UHFFFAOYSA-N	277.324	1.669	50	40	CDGB	
O=C(NNC(=O)[C@H]1CC=CC[C@@H]1C(=O)O)c1ccccc1	2758402	ZWPNMZGRWCHVDS-RYUDHWBXSA-N	288.303	1.115	50	40	CDGB	
C/C(=N\NC(=O)CCC(=O)NCc1ccccc1)C1CC1	4523910	NEERKLWFNVLUFD-LDADJPATSA-N	287.363	1.985	50	40	CDGB	
N#Cc1ccc(/C=N\NC(=O)c2cccnc2)cc1	32116944	YPFUELDHLRTWOK-MFOYZWKCSA-N	250.261	1.717	50	40	CDGB	
C[C@]1(C(=O)NNC(=O)C2CCCC2)CC1(Cl)Cl	44915049	XEGSUSSWQHWDBR-SNVBAGLBSA-N	279.167	1.908	50	40	CDGB	
O=C(NNC(=O)c1ccc2ccccc2n1)c1cccnc1	12984172	ALNPBRFRHQODAO-UHFFFAOYSA-N	292.298	1.705	50	40	CDGB	
CN(C)COC(=S)SC(=O)OCCCl	31614412	VJPAVUXPZQKPEA-UHFFFAOYSA-N	257.764	1.916	50	40	CDGB	
COc1cc(/C=C(\C#N)C(N)=S)ccc1OCC(=O)O	34889615	PPNSUVIRABLGBQ-RUDMXATFSA-N	292.316	1.352	50	40	CDGB	
CC(=O)Nc1ccc(C(=O)N/N=C/c2ccccn2)cc1	254407	VAHLUXJBGSDRNQ-LICLKQGHSA-N	282.303	1.804	50	40	CDGB	
COc1ccccc1OCC(=O)N/N=C/c1ccncc1	5515184	TXLYYZWZSXGHKQ-LICLKQGHSA-N	285.303	1.619	50	40	CDGB	
N#CC1=C(c2ccccc2)[C@@](O)(c2ccccc2)NC1=O	331867	DNNPZVTYQAHMTJ-KRWDZBQOSA-N	276.295	1.939	50	40	CDGB	
CCOC(=O)NC(NC(=O)OCC)[C@@H](Cl)CC	1587791	XHZPNWYHYACREP-ZETCQYMHSA-N	266.725	1.822	50	40	CDGB	
C/C(N)=C(\C#N)C(=O)CSc1nnc(C(C)C)[nH]1	104878856	WGEPRKYWTFGQAA-FPLPWBNLSA-N	265.342	1.346	50	40	CDGB	
COCCc1nnc(NC(=O)C(Cl)Cl)s1	105622195	PKVDDGFANWYNKU-UHFFFAOYSA-N	270.141	1.469	50	40	CDGB	
Cn1cc(/C=C(/C#N)C(=O)O)c(-c2ccncc2)n1	49065663	QDRIHBAQZUKINA-POHAHGRESA-N	254.249	1.474	50	40	CDGB	
Cc1occc1C(=O)NNC(=O)c1ccc2c(c1)OCO2	5273138	DQKGMYGJXDZVLR-UHFFFAOYSA-N	288.259	1.392	50	40	CDGB	
O=C(NNC(=O)c1ccc[nH]1)c1cnn(-c2ccccc2)c1	9503460	ARHQSSLJQYNUCV-UHFFFAOYSA-N	295.302	1.275	50	40	CDGB	
CCNC(=O)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	408565871	BWLQPNHCLXHIPD-UHFFFAOYSA-N	269.217	1.149	50	40	CDGB	
Cc1cc(C(=O)N/N=C/c2ccc(F)s2)nn1C	252509003	YAOSFPOYJSQVPT-AWNIVKPZSA-N	266.301	1.693	50	40	CDGB	
C=CCc1cccc(/C=N/NC(=O)c2cnccn2)c1O	45364	UPYPMFYDWGFQMS-GIJQJNRQSA-N	282.303	1.675	50	40	CDGB	
CNC(=O)/C(C#N)=C\c1ccc(N2CCCCC2)o1	5793651	RUFCKPGPHJMEAT-LUAWRHEFSA-N	259.309	1.923	50	40	CDGB	
O=NN(CCCl)C(=O)N[C@@H]1CCC[C@@H](C(=O)O)C1	5134616	JGNCPDIXBOCXTN-HTQZYQBOSA-N	277.708	1.562	50	40	CDGB	
C/C(=N\NC(=O)c1ccc(O)cc1)c1ccc(O)cc1O	5289159	QATOUHCMPQOKGI-CXUHLZMHSA-N	286.287	1.957	50	40	CDGB	
Cc1ccn(CC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)n1	370395	XRENIESRKXGLCQ-RIYZIHGNSA-N	287.279	1.250	50	40	CDGB	
O=C(CCl)OC[C@H](CCl)OC(=O)CCl	1677026	KJNHLHNRYYAWBN-YFKPBYRVSA-N	263.504	1.158	50	40	CDGB	
O=C1OC(=O)[C@@H]2[C@H]3C=C[C@H](c4c3cccc4[N+](=O)[O-])[C@@H]12	104257984	GJFSSZJTVUJQDH-JTRYMVSWSA-N	271.228	1.661	50	40	CDGB	
O=C(O)[C@@H](O)CP(=O)(c1ccccc1)c1ccccc1	103708950	ZTRDZIBZMVTJPP-AWEZNQCLSA-N	290.255	1.446	50	40	CDGB	
CCOc1ccc(C(=O)NNC(=O)c2ccco2)cc1	13006209	QOKZWAQUVPZISQ-UHFFFAOYSA-N	274.276	1.753	50	40	CDGB	
COc1ccc(-n2cccc2/C=N/NC(C)=O)cc1	408949582	BLKVJYQNPCLTOM-XNTDXEJSSA-N	257.293	1.956	50	40	CDGB	
Cc1cc(B(O)O)ccc1C(=O)OCc1ccccc1	396146751	WVNWYEGOSONGPP-UHFFFAOYSA-N	270.093	1.032	50	40	CDGB	
CCOc1ccc(/C=C(\C#N)C(=O)N2CCOCC2)cc1	98233	AULPXCVZITYZPS-SDNWHVSQSA-N	286.331	1.851	50	40	CDGB	
Cc1ccc(C(=O)N/N=C/c2ccc(O)cc2O)cn1	5363948	PBVOEHMHRADGQI-LZYBPNLTSA-N	271.276	1.565	50	40	CDGB	
Cc1cc(C(=O)NNC(=O)NC2CCCC2)c(C)o1	40477791	IQCYQHAWVYLPKC-UHFFFAOYSA-N	265.313	1.783	50	40	CDGB	
CC(C)c1ccc(/C=N/NC(=O)c2nonc2N)cc1	99910	AOIMSKIFEPUMBQ-VIZOYTHASA-N	273.296	1.539	50	40	CDGB	
C/C(CC(=O)C(F)(F)F)=N\NC(=O)c1ccncc1	101159683	JHPLADZQTHGLCZ-FRKPEAEDSA-N	273.214	1.709	50	40	CDGB	
Cc1ccc2c(c1)c1c3n2CCN(CC(=O)NN)[C@@H]3CCC1	57063769	PLNKDZJXKKFRHA-OAHLLOKOSA-N	298.390	1.633	50	40	CDGB	
C/C(CCc1ccccc1)=N\NC(=O)C(=O)N1CCCC1	58885661	DOZXQHSUMVEWJK-GHRIWEEISA-N	287.363	1.734	50	40	CDGB	
C/C(=N\NC(=O)c1ccco1)c1c(O)cc(C)oc1=O	6255166	IWAVYCQJSHENLA-RIYZIHGNSA-N	276.248	1.401	50	40	CDGB	
CSc1ncc(/C=N/NC(=O)Cc2ccccc2)cn1	13957160	ZNYUURLNSXINBK-LICLKQGHSA-N	286.360	1.891	50	40	CDGB	
CCOC(=O)N/N=C1\C(O)=Nc2ccc(F)cc21	7948737	QHBZRQCKFIAPGJ-UHFFFAOYSA-N	251.217	1.878	50	40	CDGB	
COc1ccc(NC(=O)NNC(=O)c2cccnc2)cc1	17009573	RZQYMICPDOBSAN-UHFFFAOYSA-N	286.291	1.557	50	40	CDGB	
COc1ccc(-c2nc3cc(C(=O)NN)ccc3[nH]2)cc1	216729249	SJIXHSIYWCTCNM-UHFFFAOYSA-N	282.303	1.842	50	40	CDGB	
COc1ccc([C@@H](O)[C@H](Cl)S(C)(=O)=O)cc1	96518901	VJEWRYQMMOPHOE-NXEZZACHSA-N	264.730	1.338	50	40	CDGB	
C/[N+]([O-])=C1\C(=O)[C@@]2(C)CC[C@@H]1[C@@]2(C)CBr	4137181	NJFGEVVMTPQGSP-LPLWWPNRSA-N	274.158	1.968	50	40	CDGB	
CCOC(=O)N/N=C/c1ccc2c(c1)OCCO2	5163772	WJDRMWVFFDVUGZ-MDWZMJQESA-N	250.254	1.538	50	40	CDGB	
CC(=O)Oc1ccccc1/C=N/NC(=O)c1cc(C)n[nH]1	4679174	DZCZAAFQDSCLOW-OVCLIPMQSA-N	286.291	1.407	50	40	CDGB	
COc1cccc([C@H]2Nc3ncnn3C(N)=C2C#N)c1OC	18199187	CYVGLTHXDIMXNG-LLVKDONJSA-N	298.306	1.113	50	40	CDGB	
CC(=O)NNC(=S)NCCCc1ccccc1	408588855	ZSQCAUZOSLZMPX-UHFFFAOYSA-N	251.355	1.134	50	40	CDGB	
Cc1csc(CN2CCN(C(=O)[C@@H](C)Cl)CC2)n1	21687122	OENSMKNEXIUGIG-SNVBAGLBSA-N	287.816	1.723	50	40	CDGB	
Cc1cnn(C)c1[C@H]1C(C#N)=C(N)OC2=C1C(=O)CCC2	253403965	QSSOIMZCFKSZNT-LBPRGKRZSA-N	284.319	1.543	50	40	CDGB	
N#C/C(C(N)=O)=C(O)\C(O)=C/C(=O)c1ccc(Cl)cc1	100087238	KHKDIDBJCTWFMJ-XAGHOVOHSA-N	292.678	1.786	50	40	CDGB	
CN(C)P(=O)(NC(=O)c1ccccc1F)N(C)C	101172182	BBYPTMNDLAHZHN-UHFFFAOYSA-N	273.248	1.787	50	40	CDGB	
CCOC(=O)/C(C#N)=C/c1cn(CCC#N)nc1C	3183114	KLFAZFOAHCIYFQ-YRNVUSSQSA-N	258.281	1.575	50	40	CDGB	
C/C(CC(=O)NCc1ccco1)=N\NC(=O)C(C)C	4697829	OPZIXOIREVQRQJ-XNTDXEJSSA-N	265.313	1.434	50	40	CDGB	
C/C(=C\C(=O)C(F)(F)F)NNC(=O)c1ccccn1	4725118	CMSQECUGYIAZTQ-VOTSOKGWSA-N	273.214	1.351	50	40	CDGB	
O=C(NNc1ccccc1)[C@H]1[C@@H]2C[C@H]3OC(=O)[C@H]1[C@H]3C2	104184144	XJTFBOMJRVBXHR-UPXOXWNWSA-N	272.304	1.327	50	40	CDGB	
Cn1c(=O)c(C(=O)NCCCl)c(O)c2ccccc21	3015484	BQFUQKDDQBFCQI-UHFFFAOYSA-N	280.711	1.213	50	40	CDGB	
O=C(O)[C@H](Br)C[C@@H](Br)C(=O)O	1684956	FLEQHNQKIXMLEH-PWNYCUMCSA-N	289.907	1.073	50	40	CDGB	
O=C(NN=C1CCCC1)C(=O)Nc1ccc([N+](=O)[O-])cc1	58885907	YPPVZNUTLPQYFK-UHFFFAOYSA-N	290.279	1.580	50	40	CDGB	
O=C(CCl)Nc1ccccc1N1CCCC1=O	9738209	GMJDBXNEHZTINM-UHFFFAOYSA-N	252.701	1.991	50	40	CDGB	
CCNC(=O)NNC(=O)c1ccc(Cl)c(Cl)c1	49166162	UDIKZEQRQQRPGV-UHFFFAOYSA-N	276.123	1.957	50	40	CDGB	
Nc1nnc(CC(=O)N/N=C/c2ccc(Cl)cc2)s1	344176	CRHSXCJSPXZGJJ-MKMNVTDBSA-N	295.755	1.467	50	40	CDGB	
O=S(=O)(c1ccc(CCCl)cc1)N1CCOCC1	219701	VACIRNWLYGILBT-UHFFFAOYSA-N	289.784	1.489	50	40	CDGB	
O=c1cc(CCl)[nH]c2nc(C(F)(F)F)nn12	100004994	UVIJXEWJIYFVBN-UHFFFAOYSA-N	252.583	1.175	50	40	CDGB	
N#C/C(=C\c1ccc(Br)cc1)C(N)=O	2795751	JTTTWTYPKBLSRW-VMPITWQZSA-N	251.083	1.841	50	40	CDGB	
COC(=O)c1ccc(/C=N\NC(=O)c2ccco2)cc1	30684068	XNLVXAJGTRDQFB-DHDCSXOGSA-N	272.260	1.830	50	40	CDGB	
CCCNC(=O)C/C(C)=N/NC(=O)c1ccco1	4117783	WTNOSELMZUPDLL-NTEUORMPSA-N	251.286	1.302	50	40	CDGB	
Cn1nc(C(=O)NNc2ccccc2)cc1Cl	159707	FXFQERDBOAROSU-UHFFFAOYSA-N	250.689	1.830	50	40	CDGB	
CCNC(=O)NNC(=O)c1ccccc1-n1cccc1	5636862	RUOQYTWKOQFKPW-UHFFFAOYSA-N	272.308	1.441	50	40	CDGB	
O=C(CCl)Nc1cc(SCCO)cc([N+](=O)[O-])c1	2785352	OUMHMJWMBZPZJQ-UHFFFAOYSA-N	290.728	1.857	50	40	CDGB	
CC1(C)C(=O)[C@H](SC#N)C[C@@H](SC#N)C1=O	59608388	SWYZCCGNZJCUEW-RNFRBKRXSA-N	254.336	1.720	50	40	CDGB	
COC(=O)[C@H](CC1CCCCC1)NC(=O)CCl	5526291	FCAHUHOPBGDMPY-JTQLQIEISA-N	261.749	1.853	50	40	CDGB	
CCCC(=O)[C@@H](C[C@H](Cl)[N+](C)(C)C)C(=O)O	64219923	ZNDDVCUMPVORDL-PSASIEDQSA-O	250.746	1.718	50	40	CDGB	
CSc1ccc(/C=N\NC(=O)CC(=O)NC(C)C)cc1	32180718	SRTULEHVKAFFFH-DHDCSXOGSA-N	293.392	1.773	50	40	CDGB	
N#CC(=C=N)C1=C(C#N)[C@@H](c2ccccc2)CC(=O)N1	33766254	LXDKFYCFOJPPGT-GFCCVEGCSA-N	262.272	1.766	50	40	CDGB	
CC(C)NC(=O)/C(C#N)=C\c1ccc(O)c([N+](=O)[O-])c1	40889257	RMGAXCKZCXGHQJ-YHYXMXQVSA-N	275.264	1.732	50	40	CDGB	
Cn1nccc1[C@@H]1C(C#N)=C(N)OC2=C1C(=O)CCC2	253406973	VLPOOUBSMCQTAH-LBPRGKRZSA-N	270.292	1.235	50	40	CDGB	
O=C(NNC(=O)[C@H]1CCCC[C@H]1C(=O)O)C1CCCCC1	358761	JFCXSGMCMKCTIL-NWDGAFQWSA-N	296.367	1.605	50	40	CDGB	
N[C@H](Cc1ccc(N(CCF)CCCl)cc1)C(=O)O	1627311	GOVSJKZCEOJJLF-GFCCVEGCSA-N	288.750	1.656	50	40	CDGB	
CC(C)(C)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1	8301623	JULBDQUJLGLCNR-UHFFFAOYSA-N	296.352	1.502	50	40	CDGB	
Cc1ccc(/C=C(\C#N)C(=O)NC[C@H]2CCCO2)o1	2795057	MISANQOGPPLWIM-SVTZGKHISA-N	260.293	1.790	50	40	CDGB	
CC1(CC(=O)N/N=C/c2cccs2)OCCCO1	5425678	HHUSJJNQIHGPQE-UKTHLTGXSA-N	268.338	1.741	50	40	CDGB	
CCNC(=O)NNC(=O)c1ccc2[nH]c(=S)oc2c1	81296347	QYZBHFSLSHNJQH-UHFFFAOYSA-N	280.309	1.454	50	40	CDGB	
O=C(NNC(=O)c1cccnc1)Nc1cccc(F)c1	17007252	APKMXNJBTIUHQZ-UHFFFAOYSA-N	274.255	1.687	50	40	CDGB	
O=C(N/N=C\c1ccc(O)c(O)c1)c1ccc2[nH]cnc2c1	32577018	WJKHUALDDDALPT-WSVATBPTSA-N	296.286	1.738	50	40	CDGB	
COc1ccc(CCC(=O)NNC(=O)CCl)cc1	49861845	IFMZXHJYUJOACJ-UHFFFAOYSA-N	270.716	1.014	50	40	CDGB	
CCN(C(C)=O)[C@H]1CC[C@H](NC(=O)CCl)CC1	242648567	RALXEFIYUWJUKH-XYPYZODXSA-N	260.765	1.521	50	40	CDGB	
O=C(Cl)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	95832438	MWGGWCCALVNFPN-UHFFFAOYSA-N	275.560	1.790	50	40	CDGB	
N[C@@H](Cc1ccc(O)cc1)C(=O)N/N=C\c1ccccc1O	5707081	MEMVZMBZPLTQOI-KPYNCUPYSA-N	299.330	1.118	50	40	CDGB	
C[C@@H](Cl)C(=O)Nc1ccccc1C(=O)Nn1cnnc1	14406072	ZETWVQASDXVEGQ-MRVPVSSYSA-N	293.714	1.228	50	40	CDGB	
C/C(=N\NC(=O)[C@H]1COc2ccccc2O1)c1cccnc1	5381623	DRWHLHAJMATBLT-CLXYIWAZSA-N	297.314	1.762	50	40	CDGB	
Cc1ccc(N2C(=O)[C@H](C)S/C2=C(/C#N)C(N)=O)cc1	5572674	PEWGTCOCZXPYAE-ZQQXWWNKSA-N	287.344	1.684	50	40	CDGB	
CC(=O)NNc1nc(-c2ccccc2)c(CC(=O)O)s1	529359	WPONNGYAVABELS-UHFFFAOYSA-N	291.332	1.900	50	40	CDGB	
CC1=CC=C(NC(=S)NNC(=O)c2cccnc2)CC1	45345	HCALZZOIZWUNDR-UHFFFAOYSA-N	288.376	1.815	50	40	CDGB	
N#C[C@H](NNC(=O)Cc1ccccc1)c1cccc(O)c1	1633706	DVOJGAJPUYZCCD-HNNXBMFYSA-N	281.315	1.820	50	40	CDGB	
COc1cccc(NC(=O)CCNC(=O)CCl)c1	8733185	OXOBFNIJQZYWMU-UHFFFAOYSA-N	270.716	1.379	50	40	CDGB	
COc1ccc(/C=N\NC(=O)C(C)C)cc1OC	58885390	IQEPLDXLEWYERA-ZSOIEALJSA-N	250.298	1.810	50	40	CDGB	
O=C(NCC1CC1)NNC(=O)c1cncn1-c1ccccc1	43642179	HLZYVWMKUOFRHC-UHFFFAOYSA-N	299.334	1.226	50	40	CDGB	
CCCC(=O)NNC(=S)Nc1ccccc1OC	6389211	JOAYZMHUQHLMEC-UHFFFAOYSA-N	267.354	1.813	50	40	CDGB	
Cc1n[nH]c2c1[C@H](c1ccsc1)C(C#N)=C(N)O2	6664225	MBKSCGSOCYPGBV-SNVBAGLBSA-N	258.306	1.998	50	40	CDGB	
COc1ccc2ccc(C(=O)NN)nc2c1Br	72221171	ZTRUKTZUPJZYBT-UHFFFAOYSA-N	296.124	1.609	50	40	CDGB	
CC(C)c1ccc2c(c1)c(=O)ccn2CC(=O)NN	226101612	VHDAENNZJMIJRC-UHFFFAOYSA-N	259.309	1.115	50	40	CDGB	
O=C(Cn1cnc2ccccc21)N/N=C/c1cccnc1	228771	AYXYPDPDBKMXKK-GIJQJNRQSA-N	279.303	1.582	50	40	CDGB	
CC(C)NC(=S)NNC(=O)c1ccccc1Cl	5274178	RDMIVDIAPSELBV-UHFFFAOYSA-N	271.773	1.857	50	40	CDGB	
CC(C)/C(=N\NC(=O)Cn1cncn1)c1ccccc1	5726865	VAQJCSNHRGWNOB-NBVRZTHBSA-N	271.324	1.455	50	40	CDGB	
O=C(N/N=C\c1ccccn1)[C@@H](O)c1ccccc1	5684563	MKHMXOHHUMKAJA-ATTDUZETSA-N	255.277	1.265	50	40	CDGB	
O=C(Cl)O[C@@H]1CO[C@@H]2[C@H](OC(=O)Cl)CO[C@H]12	100002600	WXQRCZYCGISTAS-KVTDHHQDSA-N	271.052	1.272	50	40	CDGB	
COCCCNC(=O)/C(C#N)=C\c1cccc(O)c1	33472013	BDNFGYWOHWCYDV-WQLSENKSSA-N	260.293	1.452	50	40	CDGB	
O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc(CO)nc1	22343134	GKKJIONLHMPVHW-UBKPWBPPSA-N	299.286	1.067	50	40	CDGB	
C=CCc1cc(/C=N/NC(N)=O)cc(OCC)c1O	59248696	JAVRCPSBCVPNDK-OVCLIPMQSA-N	263.297	1.522	50	40	CDGB	
Cc1cc(OCC(=O)NNC(=O)[C@@H]2C[C@H]2C)ccc1Cl	12904881	FWDLRGHNRLCPCT-LDYMZIIASA-N	296.754	1.831	50	40	CDGB	
Cc1cc(C)n2nc(C(=O)N/N=C/c3ccc(C)o3)nc2n1	131669	MXDOSSVGWWHBEU-VIZOYTHASA-N	298.306	1.406	50	40	CDGB	
Cn1cc(C(=O)NNc2ccc(F)c(F)c2F)ccc1=O	103275324	ZOGJSVHVBYPKJH-UHFFFAOYSA-N	297.236	1.560	50	40	CDGB	
Cc1occc1C(=O)NNC(=O)[C@H]1CCCC[C@H]1C(=O)O	3267794	SCBVLKOAIFNQJQ-WDEREUQCSA-N	294.307	1.240	50	40	CDGB	
COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCl	3348990	YOYAEGIJBAENNO-NSHDSACASA-N	267.712	1.352	50	40	CDGB	in-vitro
C[C@@H](Cl)C(=O)N1CCN(c2ccccc2)CC1	8191161	HDKSOPQCJNILPU-LLVKDONJSA-N	252.745	1.963	50	40	CDGB	
O=C(NP(=O)(N1CC1)N1CC1)c1ccc(F)cc1	8214566	GDNAXBLBWKDNIR-UHFFFAOYSA-N	269.216	1.295	50	40	CDGB	
COc1ccccc1N1C[C@@H](C(=O)Cl)CC1=O	45952879	RSPBVTVKYLMXBG-QMMMGPOBSA-N	253.685	1.814	50	40	CDGB	
O[C@@H]1[C@H]2[C@H]3C[C@H]4[C@@H]5[C@@H]3[C@@H]1[C@H]([C@H]5I)[C@@H]24	245284459	RXTXQWBRGIFYJK-XIBHNDMSSA-N	288.128	1.539	50	40	CDGB	
N#C/C1=C(\C#N)SCCOCCOCCS1	4521386	ODJAJVAAPDLRIQ-KTKRTIGZSA-N	256.352	1.758	50	40	CDGB	
C[C@@H](Oc1ccccc1)C(=O)NNC(=O)c1cccnc1	333516	GOYGEFRCHXZBBW-LLVKDONJSA-N	285.303	1.310	50	40	CDGB	
COc1cccc(C(=O)NNC(=O)c2ccc(O)cc2)c1	290289	PZPVNKMWQHAZCD-UHFFFAOYSA-N	286.287	1.476	50	40	CDGB	
Nc1ccccc1C(=O)N/N=C/c1cccc(O)c1	1741195	ODRZEAMWKOUQIJ-CXUHLZMHSA-N	255.277	1.738	50	40	CDGB	
Cc1ccnc(Sc2ccc(/C=C(\C#N)C(N)=O)o2)n1	409272986	OWVPKACMTLFQDA-RMKNXTFCSA-N	286.316	1.922	50	40	CDGB	
CC(=O)NNS(=O)(=O)c1ccc(Cl)c(Cl)c1	5856160	APWBWYNMJLNHNQ-UHFFFAOYSA-N	283.136	1.323	50	40	CDGB	
O=C(NNC(=O)c1cc2c(s1)CCC2)c1cnccn1	17445481	BATMZSSXSYCZQI-UHFFFAOYSA-N	288.332	1.102	50	40	CDGB	
CC(C)(O)C(C)(C)OB(O)CCCBr	200338858	VDFFCHNSDNWTPF-UHFFFAOYSA-N	266.972	1.818	50	40	CDGB	
O=C1[C@H]2CC=C(Cl)C[C@H]2C(=O)N1CCBr	100587447	KWKJFLNDIIFHKD-JGVFFNPUSA-N	292.560	1.899	50	40	CDGB	
COCCOC(=O)c1ccc(N/C=C(\C#N)C(C)=O)cc1	100376460	XCAQEQAMEPIBEZ-JLHYYAGUSA-N	288.303	1.898	50	40	CDGB	
O=C(N/N=C\c1ccc(O)cc1)N/N=C/c1ccc(O)cc1	59602250	UPZUZADDSBPADJ-ZAGBYUSBSA-N	298.302	1.765	50	40	CDGB	
C[C@H]1CO[C@](C)(CC(=O)NNC2=CC(=O)CC(C)(C)C2)O1	4670342	ZEYSQZYSDLTVGO-BONVTDFDSA-N	296.367	1.422	50	40	CDGB	
Cc1nc(SC[C@@H](O)CCl)c([N+](=O)[O-])[nH]1	5625746	ZWWUYKPJGJYICI-YFKPBYRVSA-N	251.695	1.318	50	40	CDGB	
Cc1ccccc1C(=O)NNC(=O)c1n[nH]c2ccccc12	7139351	KEYNEGBGUSOULT-UHFFFAOYSA-N	294.314	1.946	50	40	CDGB	
COC(=O)c1ccc(/C=N\NC(=O)Cc2cccn2C)cc1	31841431	UPEPAEZZIKUYJM-BOPFTXTBSA-N	299.330	1.505	50	40	CDGB	
COCCNC(=O)/C(C#N)=C/c1ccc(OC(C)=O)cc1	40966221	BRTMFTQDBMWWHH-UKTHLTGXSA-N	288.303	1.281	50	40	CDGB	
CC(C)NC(=O)/C(C#N)=C\c1ccc(N2CCOCC2)cc1	97990611	DMAUFOTYJOOVHI-PTNGSMBKSA-N	299.374	1.955	50	40	CDGB	
O=C(N/N=C/c1ccccc1C(=O)O)c1ccc(O)cc1	497035	WQZGSVXAWPLLJF-CXUHLZMHSA-N	284.271	1.854	50	40	CDGB	
O=C(N/N=C/c1ccncc1)C(=O)NC1CCCCCC1	15224607	MVWFFWKFUOGIKT-GZTJUZNOSA-N	288.351	1.371	50	40	CDGB	
N#C/C(=C(O)\C=C\C(=O)O)c1nc2ccccc2[nH]1	36517273	GXLYVSAPGFEFJL-UJGQSPBESA-N	255.233	1.996	50	40	CDGB	
CC(=O)C[C@@]1(O)C(=O)N(CCCl)c2ccccc21	190584	VAXNGFZHXGDLNQ-ZDUSSCGKSA-N	267.712	1.439	50	40	CDGB	
CC(C)c1ccccc1NC(=S)NNC(N)=O	3272586	ZWRWQHPVUGHGNK-UHFFFAOYSA-N	252.343	1.680	50	40	CDGB	
CCC(=O)NNc1ncnc2c1cnn2-c1cccc(C)c1	13496874	CEUMFXSBGOACKT-UHFFFAOYSA-N	296.334	1.977	50	40	CDGB	
O=C(NNc1ccccn1)c1cccc([N+](=O)[O-])c1	71405334	ZDWPBNFVRWLWGD-UHFFFAOYSA-N	258.237	1.747	50	40	CDGB	
O=C(CN1CCCCC1)N/N=C/c1ccccc1F	20247898	RRPOZTKGGOZJNB-MHWRWJLKSA-N	263.316	1.762	50	40	CDGB	
CCNC(=O)NNC(=O)CNc1ccc(C)c(C)c1	408567362	MBYOKMRQUFESSY-UHFFFAOYSA-N	264.329	1.066	50	40	CDGB	
CC[C@H](C)NC(=O)C(=O)N/N=C/c1cc(Cl)ccc1O	409259740	DPQVCAMYYPOENI-CUXJQWCSSA-N	297.742	1.410	50	40	CDGB	
O=C(N/N=C\c1ccncc1)[C@H](O)c1ccccc1	33343860	AJSAVEBOMOLRGP-YDRQLGOLSA-N	255.277	1.265	50	40	CDGB	
O=S1(=O)C[C@H](NCc2cccc(F)c2)[C@@H](Cl)C1	575423052	XTZMDRJUWPFKGX-QWRGUYRKSA-N	277.748	1.320	50	40	CDGB	
Cc1cc(C)n(CC(=O)N/N=C/c2ccc(O)cc2)n1	188873	ABCZAYCDEYHAMA-OVCLIPMQSA-N	272.308	1.356	50	40	CDGB	
COc1cccc(/C=N\NC(=O)c2ccncc2)c1O	17289852	VWLOTRPSIVIFDW-SXGWCWSVSA-N	271.276	1.560	50	40	CDGB	
Cc1ccc(CC(=O)NNC(=O)c2ccncc2)cc1C	5423536	UKRSQWGLUXTHNI-UHFFFAOYSA-N	283.331	1.702	50	40	CDGB	
COc1ccc(/C=C(/C#N)C(=O)N(C)C)c(OC)c1OC	59334974	BMSNJXPFAGPAEY-FLIBITNWSA-N	290.319	1.708	50	40	CDGB	
N#CC1=C(N)Nc2ncnn2[C@H]1c1ccc(F)cc1	13121928	WFXQUQBGACURTA-JTQLQIEISA-N	256.244	1.126	50	40	CDGB	
CCOc1ccc(/C=N/NC(=O)CO)c2ccccc12	4525862	ARNRVFNOUHMQIW-CXUHLZMHSA-N	272.304	1.681	50	40	CDGB	
N#C[C@H](C(=O)N/N=C/c1cccnc1)c1ccccc1	409197561	IRNNEOZWLZXADC-BGARDKSCSA-N	264.288	1.839	50	40	CDGB	
Cc1ccc(C(=O)N/N=C2/C(=O)Nc3ccccc32)cn1	5730622	SVPVAHDVEBPFJT-UHFFFAOYSA-N	280.287	1.476	50	40	CDGB	
Cc1ccccc1SCC(=O)NNC(=O)C1CC1	15794328	UPHCNUPNUGCPBL-UHFFFAOYSA-N	264.350	1.645	50	40	CDGB	
COCCn1c(=O)c2ccccc2n2c(CCl)nnc12	408712690	IRCFISQDWQSAMA-UHFFFAOYSA-N	292.726	1.429	50	40	CDGB	
O=C(N/N=C\c1ccc([N+](=O)[O-])cc1)c1ccccn1	32010992	ICZZQTGHLHOMJR-DHDCSXOGSA-N	270.248	1.754	50	40	CDGB	
CC(=O)OCC(CCBr)COC(C)=O	38438351	AAVYTSAUFAJNDC-UHFFFAOYSA-N	267.119	1.514	50	40	CDGB	in-vitro
Cc1c(/C=N/NC(=O)[C@@]2(C)CC2(Cl)Cl)cnn1C	2089753	TVIPPAZEJJTCIJ-UQCZKQTPSA-N	289.166	1.763	50	40	CDGB	
CC(C)c1ccc(/C=N/NC(N)=O)cc1[N+](=O)[O-]	5384797	UYXNWIUGHIDKPH-AWNIVKPZSA-N	250.258	1.720	50	40	CDGB	
O=C(NNS(=O)(=O)c1ccccc1)c1cccc(F)c1	320618	VNRXRSLCHAZSDI-UHFFFAOYSA-N	294.307	1.449	50	40	CDGB	
CC1(C)[C@@H]2CC[C@]1(CBr)C(=O)OC2=O	100747134	USVUIHQBIQHPNO-LDWIPMOCSA-N	261.115	1.887	50	40	CDGB	
C/C(=N\NC(=O)Cc1nc2ccccc2n1C)c1ccc[nH]1	45333984	UXQXCSRCDVCVOZ-YBFXNURJSA-N	295.346	1.984	50	40	CDGB	
N#CCC(=O)N/N=C/c1ccccc1OC(F)F	3313131	KHXXROZIDFQJEI-VIZOYTHASA-N	253.208	1.652	50	40	CDGB	
NNC(=O)c1ccnn1COc1ccccc1Cl	2537618	WADGLKPKVXDDBV-UHFFFAOYSA-N	266.688	1.177	50	40	CDGB	
Cc1ccc(S(=O)(=O)NNC(=O)c2ccccc2)s1	9513185	YINISFRBXOJQPU-UHFFFAOYSA-N	296.373	1.680	50	40	CDGB	
CC[C@]12C[C@@H]3C[C@H](C1)C[C@@](C(=O)NNC(N)=O)(C3)C2	217430547	OJBBCSHJQQHJMY-RHDKGSJBSA-N	265.357	1.683	50	40	CDGB	
NNC(=O)c1ccc2nc(-c3ccncc3)sc2c1	73635282	SPKHRZPVEPNIDE-UHFFFAOYSA-N	270.317	1.962	50	40	CDGB	
Cc1cc(C(=O)NNC(=O)c2ccco2)ccc1[N+](=O)[O-]	17256431	DTFXTPJQZYTFQO-UHFFFAOYSA-N	289.247	1.571	50	40	CDGB	
N#CC1=C(N)S[C@@H](C(=O)C2CC2)[C@@H]1c1cccnc1	4343679	DOJRLNXJRUOLGY-DGCLKSJQSA-N	271.345	1.954	50	40	CDGB	
Cc1cc(C)n(CC(=O)N/N=C2\C[C@H]3C=CC[C@H]23)n1	8513300	OBBLDINCVVWNCZ-JMTOIOOESA-N	258.325	1.568	50	40	CDGB	
O=C(CCc1ccco1)NNC(=O)c1cccnc1	25470003	YYYKHMXIVKBKNT-UHFFFAOYSA-N	259.265	1.068	50	40	CDGB	
C[C@]1(C(=O)NCc2ccccn2)C[C@H]1Br	5330382	KXTFHEYUCOFKOO-KOLCDFICSA-N	269.142	1.871	50	40	CDGB	
Cc1csc(NC(=O)OCCCl)c1C(N)=O	2243846	RGGHDFIQYJDXKY-UHFFFAOYSA-N	262.718	1.943	50	40	CDGB	
O=C1O[C@@H]2[C@H](I)[C@@H]3C[C@@H]1[C@H]2C3	4533077	HDHTTWLQAIUNEA-CJZRUXIPSA-N	264.062	1.371	50	40	CDGB	
CC(C)(C)NC(=S)NNC(=O)Nc1ccccc1	53235162	LVZJZZFARJXJMX-UHFFFAOYSA-N	266.370	1.986	50	40	CDGB	
Cc1nc(NNC(=O)/C=C/C(=O)O)c2ccccc2n1	12854561	VVGUHHHYZOEKDS-VOTSOKGWSA-N	272.264	1.022	50	40	CDGB	
Cc1ccc(-c2nnc(SCC(=O)NN)o2)cc1	4680835	PKXNRJNKLPTKPD-UHFFFAOYSA-N	264.310	1.127	50	40	CDGB	
NC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1Br	33653061	FPBSFPWXFUPODR-NYYWCZLTSA-N	287.073	1.360	50	40	CDGB	
CCOc1ccc(/C=N/NC(=O)C(=O)NC(C)(C)C)cc1	3057895	XSBNJTFJDOVRMC-MHWRWJLKSA-N	291.351	1.450	50	40	CDGB	
O=C(NNC(=O)C1CC1)Nc1ccc(Cl)cc1	355727	RVWSFVRQPJKSFZ-UHFFFAOYSA-N	253.689	1.903	50	40	CDGB	
Cn1cccc1C(=O)N/N=c1/sc2ccccc2n1C	102805532	RZWUMRGHBIFZGR-JQIJEIRASA-N	286.360	1.824	50	40	CDGB	
Cc1occc1C(=O)NNC(=O)COc1ccccc1	524999	YDQHQHAHILBBEK-UHFFFAOYSA-N	274.276	1.428	50	40	CDGB	
C/C(N)=C(\C#N)C(=O)COC(=O)c1cccnc1Cl	104768352	ICTFWBWXQMXVSF-CLFYSBASSA-N	279.683	1.217	50	40	CDGB	
CCOC(=O)N/N=C\c1ccc(O)c(OCC)c1	103323038	KQPFXDOBICBZAD-JYRVWZFOSA-N	252.270	1.871	50	40	CDGB	
O=C(N/N=C/c1ccncc1)c1cc(O)cc(O)c1	13322037	SDBQPYPQEFXWGE-OVCLIPMQSA-N	257.249	1.257	50	40	CDGB	
NNC(=O)c1ccc2c(c1)CN(c1ccccc1)C2	408728572	OWZYCOCUGBGYEQ-UHFFFAOYSA-N	253.305	1.810	50	40	CDGB	
CC(C)(C)OC(=O)NC[C@@H]1CCCN(C(=O)CCl)C1	70637813	KTYWOEZSVPWIPT-JTQLQIEISA-N	290.791	1.989	50	40	CDGB	
NNC(=O)c1cccc(S(=O)(=O)Nc2ccccc2)c1	225500012	IWPREQBLOCVKKW-UHFFFAOYSA-N	291.332	1.091	50	40	CDGB	
COC(=O)/C(C#N)=C\c1cc(OC)c2c(c1)OCO2	6453783	YWGFLCBQBVTKRP-OQFOIZHKSA-N	261.233	1.504	50	40	CDGB	
Cc1ccc2c(c1)/C(=N\NC(=O)c1cccnc1)C(=O)N2C	12462556	OXPMNBNMVXUNLR-NBVRZTHBSA-N	294.314	1.501	50	40	CDGB	
O[C@H](CCl)CN1CCN(c2ccccc2F)CC1	20385022	CTBSHSUWCHXCTL-LLVKDONJSA-N	272.751	1.547	50	40	CDGB	
O=C(O)COc1ccc(/C=N\NC(=O)c2ccncc2)cc1	33308072	NAGSEOXZAYUEJX-MFOYZWKCSA-N	299.286	1.309	50	40	CDGB	
CC1CCN(CC(=O)NNc2ncnc3ccccc23)CC1	24841817	DSYAVZPVCQKCOY-UHFFFAOYSA-N	299.378	1.805	50	40	CDGB	
Cc1cc(C)nc(SCC(=O)N/N=C/c2ccco2)n1	20247075	YPCGKWDXMSQAED-VGOFMYFVSA-N	290.348	1.929	50	40	CDGB	
COc1ccc(-n2cccc2/C=N/NC(N)=O)cc1	408951068	HTDNJGSWCACVIM-OQLLNIDSSA-N	258.281	1.488	50	40	CDGB	
CC[C@H](C)NC(=O)C(=O)N/N=C/c1cccs1	408972609	PPWFFZIAZUVBKF-OTIXFSKASA-N	253.327	1.113	50	40	CDGB	
O=C1O[C@H](CCl)CN1c1ccc2c(c1)OCO2	38478239	BKYVFTGFXIPMCE-MRVPVSSYSA-N	255.657	1.979	50	40	CDGB	
O=C(O)CN1CCC[C@H](CI)C1	79390400	HEKUCEKLAYBOSU-SSDOTTSWSA-N	283.109	1.218	50	40	CDGB	
O=S1(=O)[C@@H](Cl)[C@@]2(N3CCOCC3)CCCCC[C@H]21	45069146	NWBMSCJUQNCYMC-IJLUTSLNSA-N	293.816	1.383	50	40	CDGB	
Cc1cc(C(=O)NNC(=O)NC[C@H]2CCCO2)c(C)o1	48729768	GLXYDLOWCJSMFS-SNVBAGLBSA-N	281.312	1.019	50	40	CDGB	
CC1=C(C#N)C(=O)NC(=O)/C1=C\NNc1ccc(C)c(C)c1	16312532	YQSSIXNLQQTLEF-ZSOIEALJSA-N	296.330	1.600	50	40	CDGB	
C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)CCl	79419910	RSPOUWDIVMIHSL-SECBINFHSA-N	276.764	1.693	50	40	CDGB	
CCNC(=S)NNC(=O)c1ccc(OC(F)F)cc1	8828875	JAVXXYNFGACUQC-UHFFFAOYSA-N	289.307	1.417	50	40	CDGB	
C[C@@H](Oc1cccc(Br)c1)C(=O)NN	3289699	BIJXUYQEKVXPGQ-ZCFIWIBFSA-N	259.103	1.206	50	40	CDGB	
CCNC(=S)NNC(=O)/C=C/c1ccccc1OC	3357474	PLHIGUYLDHVDLJ-CMDGGOBGSA-N	279.365	1.224	50	40	CDGB	
CCOC(=O)NC(=O)/C(C#N)=C\Nc1ccc(OC)cc1	13394987	BPALQSKBEZDFPE-KTKRTIGZSA-N	289.291	1.787	50	40	CDGB	
COCc1n[nH]c2c1[C@H](c1ccsc1)C(C#N)=C(N)O2	5075327	WRZBCZFMZNBEBF-SNVBAGLBSA-N	288.332	1.836	50	40	CDGB	
CC(=O)NNC(=O)Cc1c(C)[nH]c2ccc(F)cc12	4673256	CCWJMXALJFPVNW-UHFFFAOYSA-N	263.272	1.325	50	40	CDGB	
CC(C)(C)OC(=O)N1CCC(CNC(=O)CCl)CC1	79392454	QUAAWLUCBIGPBO-UHFFFAOYSA-N	290.791	1.989	50	40	CDGB	
Cn1cccc1C(=O)NNC(=S)NC1CCCCC1	61251478	SVVNPOFRXGWVGY-UHFFFAOYSA-N	280.397	1.467	50	40	CDGB	
CCSS[C@@]12CCCN1C(=O)[C@H](C)N(C)C2=O	5374196	MSIPLGQJSPNPTL-GZMMTYOYSA-N	274.411	1.567	50	40	CDGB	
O=C(N/N=C/c1ccc2c(c1)OCCO2)c1ccncc1	3189353	LEPVURQMPXHNIV-LICLKQGHSA-N	283.287	1.617	50	40	CDGB	
O=S1(=O)[C@@H](Br)CC[C@@H]1Br	3163155	MFVKNRLENHLLLB-QWWZWVQMSA-N	277.965	1.637	50	40	CDGB	
CCc1nc2c(o1)NC(N)=C(C#N)C21CCN(C)CC1	4834493	GBKBBTHHRCKFEI-UHFFFAOYSA-N	273.340	1.320	50	40	CDGB	
C#CCOc1ccc(/C=N/NC(C)=O)cc1Br	6949224	IINXXTSPOQUOGY-RIYZIHGNSA-N	295.136	1.931	50	40	CDGB	
COCC(=O)NNC(=S)Nc1cc(C)cc(C)c1	6399869	QVZMLMCCFGCIMZ-UHFFFAOYSA-N	267.354	1.267	50	40	CDGB	
COc1cc(OC)c(OC)cc1/C=C(/C#N)S(C)(=O)=O	96765710	XPJKSMQWQFVPII-YHYXMXQVSA-N	297.332	1.621	50	40	CDGB	
COc1cccc(/C=C(\C#N)C(=O)N2CCOCC2)c1	28267936	MLZWKJUXWWGTBD-UKTHLTGXSA-N	272.304	1.461	50	40	CDGB	
Cc1ccc2cc(/C=C(\C#N)C(N)=O)c(=O)[nH]c2c1	4864327	GFWAWQRPYGPXNN-IZZDOVSWSA-N	253.261	1.229	50	40	CDGB	
CS(=O)(=O)[C@@H](Br)C(=O)c1cccc(N)c1	96517840	XBQNOCJCWYSWDD-SECBINFHSA-N	292.154	1.217	50	40	CDGB	
CCOc1ccc(C=NNC(=O)Cn2ccnc2C)cc1	13110344	IKGXJHKXTLWVOZ-UHFFFAOYSA-N	286.335	1.741	50	40	CDGB	
CC1(C)[C@H]2CC[C@@]1(C(=O)NNc1ccccc1)C(=O)C2=O	100262013	ADFMRURSUCPWFR-ZBEGNZNMSA-N	286.331	1.704	50	40	CDGB	
CCOC(=O)NNC(=O)c1cc(Cl)ccc1OC	21770226	GKZYPYLXUGGROY-UHFFFAOYSA-N	272.688	1.740	50	40	CDGB	
N=C(N)NCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1	1678489	JHPVNGORFQDSFS-UHFFFAOYSA-N	294.311	1.544	50	40	CDGB	
CCn1cc(-c2cc(C(=O)NN)c3ccccc3n2)cn1	2538006	YNRIQIOICXRRQE-UHFFFAOYSA-N	281.319	1.722	50	40	CDGB	
CCc1cc(Br)c(OC)c(C(=O)NN)c1	57339252	BKRSWHLKWTVWDO-UHFFFAOYSA-N	273.130	1.624	50	40	CDGB	
Cc1ccccc1/C=C(/C#N)C(=O)N1CCN(C)CC1	19840254	KDIOLJQDGFFGBW-PTNGSMBKSA-N	269.348	1.676	50	40	CDGB	
C/C(=N\NC(=O)c1ccccn1)c1ccc2c(c1)OCO2	17008929	SPQQTMYBYUSTAO-LICLKQGHSA-N	283.287	1.964	50	40	CDGB	
N#C/C(=C/c1ccc(N2CCOCC2)cc1)C(N)=S	33477528	GBHKIKCLMVQYTH-XFXZXTDPSA-N	273.361	1.716	50	40	CDGB	
COc1ccc([N+](=O)[O-])cc1C(=O)N/N=C/c1ccc[nH]1	409267089	LVEVFDCNQUTLNN-OVCLIPMQSA-N	288.263	1.695	50	40	CDGB	
CCOC(=O)C(C#N)=C1CCC2(CC1)OCCO2	5472389	WXCNIHQUZGGPAJ-UHFFFAOYSA-N	251.282	1.687	50	40	CDGB	
C/C=C/C1=C(Cl)C(=O)[C@@H](Cl)[C@]1(O)C(=O)OC	13411623	VFXXEEUGYINLKM-ZFZAZDQESA-N	265.092	1.150	50	40	CDGB	
C[C@H](SS(=O)(=O)O)/C(N)=N/Cc1ccccc1	17021358	QXROTHHPIPHXIO-QMMMGPOBSA-N	274.367	1.468	50	40	CDGB	
CC1=C(C#N)[C@@](Nc2ccccn2)(C(F)(F)F)C(=O)N1	19856918	PFFPSHGDFKSAKG-NSHDSACASA-N	282.225	1.722	50	40	CDGB	
COc1ccc(/C=N/NC(=O)c2cccnc2)cc1O	257333	DSEFDSHZXYAJTG-LZYBPNLTSA-N	271.276	1.560	50	40	CDGB	
CCCCNC(=S)NNC(=O)c1ccc(OC)cc1	6264338	HQXNRNDIJLMNSK-UHFFFAOYSA-N	281.381	1.604	50	40	CDGB	
N#CC(C#N)=C(N)/C(C#N)=C/c1ccc([N+](=O)[O-])o1	100634271	XFWZTKVDTXZKSE-XVNBXDOJSA-N	255.193	1.355	50	40	CDGB	
CCCCC(=O)N/N=C1/C(=O)N(C)c2ccccc21	9871595	DNGKQLKPXZVVAK-DTQAZKPQSA-N	259.309	1.674	50	40	CDGB	
CC(C)=NNC(=O)c1nn(-c2ccccc2)cc1O	44554878	TWXJPVHVYLOQJB-UHFFFAOYSA-N	258.281	1.704	50	40	CDGB	
COC(=O)C(=O)N/N=C/c1c(Cl)cccc1Cl	3668565	BMUHOWLUXDDRGU-WLRTZDKTSA-N	275.091	1.617	50	40	CDGB	
COc1ccccc1C(=O)NNc1ncc(Cl)cn1	72427714	UCAAQLDTSKTATF-UHFFFAOYSA-N	278.699	1.896	50	40	CDGB	
Cc1occc1C(=O)NNC(=S)NCC(C)C	8681013	ZLLPPLMONSPDBD-UHFFFAOYSA-N	255.343	1.353	50	40	CDGB	
Cc1ccnc(NNC(=O)c2cccnc2S)c1	88423330	PHPOAWHDXJCFRN-UHFFFAOYSA-N	260.322	1.831	50	40	CDGB	
CC(=O)N(CCCCCCN(N=O)C(C)=O)N=O	5047834	PALMGOKDPNLVOD-UHFFFAOYSA-N	258.278	1.607	50	40	CDGB	
COc1ccnc(NNC(=O)c2cc(F)cc(F)c2)n1	40510810	VIYMKWQYAOHEPK-UHFFFAOYSA-N	280.234	1.520	50	40	CDGB	
Cc1cc(N(C)NC(=O)CCl)nc(Cl)c1C#N	12446165	PXHTVTKJQDMLQP-UHFFFAOYSA-N	273.123	1.621	50	40	CDGB	
Cc1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)no1	2777371	XSIWLAVSDLYPOL-VZUCSPMQSA-N	264.197	1.248	50	40	CDGB	
NNC(=O)c1nc(N)sc1-c1cccc(F)c1	3883639	RQBYOWUHPVOMGI-UHFFFAOYSA-N	252.274	1.135	50	40	CDGB	
NNC(=O)Cc1ccc(NC(=O)c2ccccc2)cc1	225315087	SIQWSDKBPMDITA-UHFFFAOYSA-N	269.304	1.471	50	40	CDGB	
COC(=O)N/N=C\C(=C/Nc1ccccc1)[N+](=O)[O-]	17215028	XGGRQENOJDFIHH-SAJCGKLUSA-N	264.241	1.558	50	40	CDGB	
CC(C)C(=O)NNC(=O)COc1cccc(Cl)c1	6625937	JEGYDPABOPDQQB-UHFFFAOYSA-N	270.716	1.522	50	40	CDGB	
Cn1c([P@](=O)(O)c2ccccc2)nc2ccccc21	158318	BWJZHTJXOGNWEY-UHFFFAOYSA-N	272.244	1.795	50	40	CDGB	
CCC(=O)NNC(=O)c1ccc(Br)cc1	143267	HVOFATDTSZTQOG-UHFFFAOYSA-N	271.114	1.620	50	40	CDGB	
O=C(Nc1ccccc1O)C1CCN(C(=O)CCl)CC1	32627093	XWNLXNYFCIPPIA-UHFFFAOYSA-N	296.754	1.808	50	40	CDGB	in-vitro
COc1ccc(/C=N\NC(=O)c2ccccn2)cc1OC	100306160	PBQLZYNSQIYWOY-YVLHZVERSA-N	285.303	1.863	50	40	CDGB	
NC(=O)NNC(=S)Nc1ccc(Br)cc1	9189526	MQLUDCLQOUTSJR-UHFFFAOYSA-N	289.158	1.319	50	40	CDGB	
COC(=O)NNC(=S)NC(=O)/C=C/c1ccc(F)cc1	2551636	IRQRNAAHVJOBOO-QPJJXVBHSA-N	297.311	1.101	50	40	CDGB	
COc1cc(OC)cc(C(=O)NNC(=O)c2ccoc2)c1	13011771	XSAIBQSQRJLFJD-UHFFFAOYSA-N	290.275	1.372	50	40	CDGB	
O=C(NNC(=O)C1CC1)C1=NO[C@@H](c2ccccc2)C1	48923407	YQMHWSPDPGXGHO-GFCCVEGCSA-N	273.292	1.061	50	40	CDGB	
COc1ccc(/C(C)=N/NC(=O)C2CC2)cc1OC	5381464	ZCIGEXIZOWRSIB-OQLLNIDSSA-N	262.309	1.954	50	40	CDGB	
CN(C)c1ccc(/C=N/NC(=O)CN2CCCCC2)o1	409001598	WSDDPBYLRCKRMI-XNTDXEJSSA-N	278.356	1.282	50	40	CDGB	
CC1(C)C[C@@H](CSS(C)(=O)=O)C(C)(C)N1[O]	163642687	DYBDAYFYLNWXCN-QMMMGPOBSA-N	266.408	1.904	50	40	CDGB	
COc1cc(Br)c(O)c(/C=N/NC(N)=O)c1	6380413	JMLDGRWMRDYXPA-UUILKARUSA-N	288.101	1.166	50	40	CDGB	
COc1ccc(OCc2ccc(C(=O)NN)cc2)cc1	374039	BKIQVSFKISCYKD-UHFFFAOYSA-N	272.304	1.878	50	40	CDGB	
COC(=O)/C(C#N)=C\c1ccc(OC(C)=O)c(OC)c1	301505	NBVRGELKMHKHPP-WDZFZDKYSA-N	275.260	1.700	50	40	CDGB	biogenic,in-vitro
NS(=O)(=O)c1ccc(N(CCCl)CCCl)cc1	1566776	PRZVDHWOIZGGKL-UHFFFAOYSA-N	297.207	1.618	50	40	CDGB	
COC(=O)/C(C#N)=C\c1cc(OC)c(OC)c(OC)c1	2795825	YMKQWEVZPPOJHK-YHYXMXQVSA-N	277.276	1.792	50	40	CDGB	
Cc1[nH]c2ccc(C(=O)NNC(=O)C3CC3)cc2c1C	6662588	ZMGCHZGSQDCKST-UHFFFAOYSA-N	271.320	1.956	50	40	CDGB	
CCCNC(=O)NNC(=O)c1ccccc1OCC	16990890	WLRMFUDNHORIJM-UHFFFAOYSA-N	265.313	1.439	50	40	CDGB	
Cn1cc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)cn1	20818147	MLWUIYSOCKHFTA-REZTVBANSA-N	281.319	1.594	50	40	CDGB	
N#CC(C#N)=C(N)[C@]1(C#N)[C@H](C#N)[C@@H]1c1ccccc1	36559245	LATOTOXJKJAKPB-VNHYZAJKSA-N	259.272	1.694	50	40	CDGB	
CCS(=O)(=O)[C@H](Cl)[C@H](O)c1ccc(F)cc1	96518948	DAOZXNLUWDNKRN-ZJUUUORDSA-N	266.721	1.859	50	40	CDGB	
S=C1NC[C@H](CI)[N+]12CCCC2	5480408	HKSDQONQNKXMDA-ZETCQYMHSA-O	297.185	1.289	50	40	CDGB	
Cc1cccn(C(=O)CCl)c1=NC(=O)CCl	5982142	IDSQJCGLNOLXCN-UHFFFAOYSA-N	261.108	1.342	50	40	CDGB	
C[C@H](O)C(=O)N/N=C/c1ccc(Br)cc1	5515451	WSAGKMLNXSNXSN-NYYVKIQXSA-N	271.114	1.280	50	40	CDGB	
OB(O)c1cccc(C(F)F)c1Br	1848351046	BZSSRZBABODMMP-UHFFFAOYSA-N	250.835	1.067	50	40	CDGB	
O=C1c2ccccc2C(=O)N1N1C[C@H]1Br	1757942	PKHQWJUENVEERP-KBPLZSHQSA-N	267.082	1.234	50	40	CDGB	
CC(=O)Nc1ccc(S(=O)(=O)CBr)cc1	1703861	RIUACYYLCFNQNI-UHFFFAOYSA-N	292.154	1.771	50	40	CDGB	
O=C(NNC(=S)N[C@H]1C[C@H]2CC[C@@H]1C2)c1ccco1	6829188	NAAFWEZZDVLPRM-AEJSXWLSSA-N	279.365	1.577	50	40	CDGB	
CC(=O)[C@H]1C(=O)[C@@H](Cl)C(C)(C)[C@H](Br)C1=O	101407024	BXTNYEVDTVXMFQ-JISRMSBWSA-N	295.560	1.741	50	40	CDGB	
CN(C)S(=O)(=O)c1ccc(NC=C(C#N)C#N)cc1	3423199	ABFKJDQCEQCOJD-UHFFFAOYSA-N	276.321	1.280	50	40	CDGB	
CC(C)[C@H](N)C(=O)N/N=C/c1cccc2cccnc12	6256580	BFZMTERAKYAXJE-VVSAQIQQSA-N	270.336	1.668	50	40	CDGB	
O=C(NNC(=O)C1CC1)c1cc(-c2ccccc2)n[nH]1	6506763	FSPHQODWXJQZEU-UHFFFAOYSA-N	270.292	1.248	50	40	CDGB	
COC(=O)c1cccc(C(=O)CBr)n1	38294669	IYMRKJLWSZFIQH-UHFFFAOYSA-N	258.071	1.446	50	40	CDGB	
CCO/N=C1\CCCC[C@H]1SS(=O)(=O)O	5048436	CMJPXWOSCUIKMG-KGOFQHAKSA-N	253.345	1.858	50	40	CDGB	
Cc1ccc(C(=O)NNC(=S)NC(C)C)cc1	13998083	NDZUOXBSLJHQHV-UHFFFAOYSA-N	251.355	1.512	50	40	CDGB	
C[C@@H](Cl)C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C	13609287	PDDJNXMKFRXRQF-SSDOTTSWSA-N	267.716	1.443	50	40	CDGB	
NC(=S)NNC(=O)Cc1ccc(-c2ccccc2)cc1	20134101	ONNJEGPGPJSPBO-UHFFFAOYSA-N	285.372	1.761	50	40	CDGB	
Cn1cnc([N+](=O)[O-])c1C[N+](C)(CCCl)CCCl	1636820	MNQCISRTSVHRNY-UHFFFAOYSA-N	296.178	1.753	50	40	CDGB	
COC(=O)/C(C#N)=C\c1cc(OC)c(OC)cc1OC	994068	SULKOYXUOKASEV-YHYXMXQVSA-N	277.276	1.792	50	40	CDGB	
O=C(Nc1ccccc1)O[C@H]1CS(=O)(=O)C[C@@H]1Cl	2194454	HWLMUWUKTBUDGB-UWVGGRQHSA-N	289.740	1.640	50	40	CDGB	
O=C(CCCl)NC(=O)Nc1ccc2c(c1)OCCO2	12505126	SSBHNJHDGJPWBY-UHFFFAOYSA-N	284.699	1.735	50	40	CDGB	in-vitro
Cc1ccc(-n2c(C)cc(/C=N/NC(=O)CO)c2C)cc1	59566559	ORSATCXLYRLQDQ-RQZCQDPDSA-N	285.347	1.845	50	40	CDGB	
O=C(CN1CCCCC1)N/N=C/c1cccc([N+](=O)[O-])c1	20248952	PIJHROQYCBHQDU-XNTDXEJSSA-N	290.323	1.531	50	40	CDGB	
NNC(=O)c1nnc2sc(-c3ccccc3Cl)nn12	57332587	DLTXKKKIRLMYPI-UHFFFAOYSA-N	294.727	1.110	50	40	CDGB	
COc1cc([N+](=O)[O-])ccc1N/C=C(/C#N)C(N)=S	100296475	JZUAAESGEHCXBZ-SREVYHEPSA-N	278.293	1.709	50	40	CDGB	
NC(=S)NNC(=O)/C=C/c1ccc(Cl)cc1Cl	62715122	LSGGUGNRQOFOTL-DUXPYHPUSA-N	290.175	1.871	50	40	CDGB	
O=C1O[C@@H](CCl)CN1c1ccc2c(c1)OCO2	38478238	BKYVFTGFXIPMCE-QMMMGPOBSA-N	255.657	1.979	50	40	CDGB	
CC(C)Nc1nc(-c2ccc(F)cc2)ncc1C(=O)NN	223462133	YYYUAGWYMNRKLH-UHFFFAOYSA-N	289.314	1.707	50	40	CDGB	
CS(=O)(=O)[C@H](Br)[C@@H](O)c1cccc(F)c1	96519038	TVEPBPOVONVXGR-IUCAKERBSA-N	297.145	1.625	50	40	CDGB	
O=C(CNC1CCCCC1)N/N=C/c1ccc(O)cc1	5633488	LWNYRCHFCSFMSB-LICLKQGHSA-N	275.352	1.765	50	40	CDGB	
N#CC1=C(N)N(CCc2ccc(Cl)cc2)C(=O)C1	12429194	KUSOHWNIPSYURR-UHFFFAOYSA-N	261.712	1.809	50	40	CDGB	
O=S1(=O)CC[C@H](Br)[C@@H]1Br	4829688	IWPCGTXDZACYSU-IUYQGCFVSA-N	277.965	1.289	50	40	CDGB	
Cc1ccccc1NC(=O)C(=O)N/N=C/c1ccccn1	59475506	ZNWBYBYORFCAAP-LICLKQGHSA-N	282.303	1.479	50	40	CDGB	
CC(C)C(=O)NNS(=O)(=O)c1ccc2c(c1)CCCC2	16097510	QMABOSIGWAGHED-UHFFFAOYSA-N	296.392	1.531	50	40	CDGB	
CC[C@H](C)NC(=O)C(=O)N/N=C/c1ccc(SC)cc1	408974038	WIKXLHIPAMNKKC-CNOAHFENSA-N	293.392	1.773	50	40	CDGB	
CNC(=O)/C(C#N)=C\c1cc(OC)c(OC)cc1C	78325999	NFNWJRDRFXZKTQ-WDZFZDKYSA-N	260.293	1.665	50	40	CDGB	
O=C(OCCCl)c1snnc1-c1cccnc1	223850637	GDAWSHOGRHKXIW-UHFFFAOYSA-N	269.713	1.996	50	40	CDGB	
CS(=O)(=O)[C@H](Cl)[C@H](O)c1ccccc1F	96518872	PVOMFSAQPNAQRD-BDAKNGLRSA-N	252.694	1.469	50	40	CDGB	
O=C1[C@H]2[C@@H]3C[C@@H]4[C@H]5[C@@H]3[C@@H]1[C@@H]([C@@H]5I)[C@H]42	261361211	IRTOMIWBDXSHMN-PRHYKBRWSA-N	286.112	1.747	50	40	CDGB	
Cc1cc(C(=O)O)ccc1-c1ccc(/C=N/NC(N)=O)o1	527916	LDIUQKHIDZJNIG-FRKPEAEDSA-N	287.275	1.955	50	40	CDGB	
Cc1c(C(=O)N/N=C/c2cccnc2)sc(N)c1C#N	445343	JMXNBXGKXHXHOK-REZTVBANSA-N	285.332	1.669	50	40	CDGB	
CC1(C)CC(=O)C=C(NNC(=O)c2ccccc2N)C1	132745	WDCWCHBPJUEMRL-UHFFFAOYSA-N	273.336	1.776	50	40	CDGB	
COc1cccc(/C=N/NC(=O)C(=O)N2CCCCC2)c1	3082237	FQWCKIKLSIIFHP-LFIBNONCSA-N	289.335	1.158	50	40	CDGB	
O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCBr	1664866	MYLMHXLPHPUQQV-UHFFFAOYSA-N	299.080	1.586	50	40	CDGB	
CCOC(=O)C(=O)/C(C#N)=C/Nc1ccc(F)cc1	100917201	YHKLKTAMCBTZDM-CMDGGOBGSA-N	262.240	1.777	50	40	CDGB	
O=C(N/N=C/c1ccc(Cl)cc1)C(=O)NC1CCCC1	59515560	YZJPNYGTKNFIRE-CXUHLZMHSA-N	293.754	1.849	50	40	CDGB	
O/N=C1/[C@@H]2[C@H]3[C@H]4[C@@H](Br)[C@@H]5[C@@H]3C[C@@H]2[C@@H]5[C@H]14	100297556	FLIVZDHPXLXDIL-ONLGFOKYSA-N	254.127	1.968	50	40	CDGB	
CSc1ccccc1C(=O)NNC(=O)c1ccncc1	7738132	ZWBWIKRSHKXVSS-UHFFFAOYSA-N	287.344	1.878	50	40	CDGB	
CCc1noc(C)c1C(=O)NNC(=O)c1cc(C)oc1C	8143953	YMYCNEQQPCCJSH-UHFFFAOYSA-N	291.307	1.830	50	40	CDGB	
CC(=O)N/N=C/c1ccc(N2CCOCC2)cc1C	409121341	XZRCRNQVNXRCLS-XNTDXEJSSA-N	261.325	1.302	50	40	CDGB	
CCCCc1[nH]nc2c1[C@@]1(CCO[C@@H]1C)C(C#N)=C(N)O2	5870114	URPIVDYVDCLRAL-RFAUZJTJSA-N	288.351	1.885	50	40	CDGB	
Cc1ccc(-n2c(C)cc(/C=N/NC(=O)C(N)=O)c2C)cc1	3575428	YGHIVVBDTPTIFE-GIJQJNRQSA-N	298.346	1.338	50	40	CDGB	
COC(=O)NNC(=O)c1ccc(C)c(Br)c1	358624	YJLPTAHJDOUIHU-UHFFFAOYSA-N	287.113	1.758	50	40	CDGB	
CC1(C)[C@@H]2CC[C@@]1(CI)C(=O)C2=O	2703514	FPDLOOFOFQYKIT-LHLIQPBNSA-N	292.116	1.996	50	40	CDGB	
CN(NC(=O)c1ccc(N)c([N+](=O)[O-])c1)c1ccccc1	10737539	HQPLGJFBFHHCKE-UHFFFAOYSA-N	286.291	1.958	50	40	CDGB	
COc1ccc(C(=O)N/N=C/c2ccccc2O)c(O)c1	409393192	VKLNVPUIBNKGIP-CXUHLZMHSA-N	286.287	1.870	50	40	CDGB	
COC(=O)[C@H]1CC/C(=C(/C#N)C(=O)OC(C)(C)C)N1	31816604	MJLDOQIIMPWYAI-AAXQSMANSA-N	266.297	1.031	50	40	CDGB	
COC(=O)/C=C1\CCCCN1C(=O)CBr	96528461	FKOSTLGBMZQYPN-SOFGYWHQSA-N	276.130	1.451	50	40	CDGB	
CC(C)(C)c1ccc(C(=O)NNC(=O)CC#N)cc1	5379936	OSSSKOSYWGEVRG-UHFFFAOYSA-N	259.309	1.659	50	40	CDGB	
COOC(=O)c1cnn2c1CN(C(=O)OC(C)(C)C)CC2	169726008	GPALURFEHPIWNS-UHFFFAOYSA-N	297.311	1.352	50	40	CDGB	
N#C/C(=C\c1cc2c(cc1Cl)OCO2)C(N)=O	23410548	ZUXYRWRICPAUAS-LREOWRDNSA-N	250.641	1.461	50	40	CDGB	
CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1cnn(C)c1	4744789	IHZYQNZCNSTQML-GFCCVEGCSA-N	288.307	1.065	50	40	CDGB	
O=C(CNc1ccc2c(c1)OCO2)N/N=C/c1ccc[nH]1	409159982	DOZWHNUQZJZGBR-REZTVBANSA-N	286.291	1.306	50	40	CDGB	
Cc1cccc(NCC(=O)N/N=C\c2cccn2C)c1	31875869	YLIVDMFYLNXRDQ-YVLHZVERSA-N	270.336	1.896	50	40	CDGB	
CCS(=O)(=O)[C@@H](Cl)C(=O)c1ccc(N)cc1	96517796	LXBPFMAJTWMPOE-SNVBAGLBSA-N	261.730	1.451	50	40	CDGB	
C[C@H](Cl)C(=O)N(C)C[C@@H]1COc2ccccc2O1	37389601	POKDVHJYLVYNQV-VHSXEESVSA-N	269.728	1.912	50	40	CDGB	in-vitro
Cc1ccc(/C=N/NC(=O)c2ccncc2)c(O)c1	49809	FBSMCDJHMICMCG-CXUHLZMHSA-N	255.277	1.860	50	40	CDGB	
O=C(Cc1ccccc1)NNC(=O)N[C@@H]1C=CCCC1	5773220	VLOBFPINVVTKPB-CYBMUJFWSA-N	273.336	1.668	50	40	CDGB	
Cc1cc(C)n(CC(=O)NNC(=O)c2cccs2)n1	22440116	NMAQOAQNNCNRKF-UHFFFAOYSA-N	278.337	1.023	50	40	CDGB	
Cn1ccc(C(=O)N/N=C/c2c[nH]c3ccccc23)n1	261202	IWCRXHLBHGWODC-CXUHLZMHSA-N	267.292	1.665	50	40	CDGB	
Cc1ccc(OCC(=O)NNC(=O)c2ccncc2)cc1	569250	PGYWWBSWOXKHPQ-UHFFFAOYSA-N	285.303	1.230	50	40	CDGB	
O=C(CNC(=O)c1ccccc1)N/N=C/c1ccccc1	1885734	QYHFKCSNLMJUSE-WOJGMQOQSA-N	281.315	1.567	50	40	CDGB	
O/N=C1/[C@@H]2[C@@H]3[C@@H]4C[C@@H]2[C@@H]2[C@H]1[C@@H]3[C@@H](Br)[C@H]42	100297564	FLIVZDHPXLXDIL-UBVQDQOLSA-N	254.127	1.968	50	40	CDGB	
Cc1ccoc1/C=N/NC(=O)[C@@H](O)c1ccccc1	18194822	LIRSMIFPWUGOTF-NCPSJORJSA-N	258.277	1.772	50	40	CDGB	
Cc1ccccc1N(C(=O)CCl)[C@@H]1C=CS(=O)(=O)C1	217385286	NFMMVZUAPFFEJU-LLVKDONJSA-N	299.779	1.878	50	40	CDGB	
CS(=O)(=O)[C@H](Br)C(=O)c1ccccc1F	96517845	BOEVZGQKESEHFE-VIFPVBQESA-N	295.129	1.774	50	40	CDGB	
CC(C)(C)[Si](C)(C)Oc1ccc(B(O)O)cc1F	575432266	XPIGZDUQIARBCM-UHFFFAOYSA-N	270.185	1.890	50	40	CDGB	
CC(C)/C=N/N1C(N)=C(C#N)C(C#N)(C#N)[C@@H]1C(C)C	78419	YXZRGFPAXFFSPR-VNHJGTEPSA-N	270.340	1.696	50	40	CDGB	
N#CC1=C(N)SC(N)=C(C#N)C1c1cccc(O)c1	499574	POBPERKDABMFOH-UHFFFAOYSA-N	270.317	1.610	50	40	CDGB	
O=C(N/N=C\C=C\c1ccccc1[N+](=O)[O-])c1cnccn1	33929266	LPHKLEXVOYDEMO-CZMAMTTRSA-N	297.274	1.814	50	40	CDGB	
O=C(CN1CCOCC1)N/N=C/c1ccccc1Cl	20248089	UEJVYJSETOZZIP-OQLLNIDSSA-N	281.743	1.122	50	40	CDGB	
NNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1	6146862	IMDFFNNRTOOCFT-UHFFFAOYSA-N	297.361	1.152	50	40	CDGB	
OB(O)c1ccccc1-c1ccccc1Br	309236561	BXYVFENPSFGAIM-UHFFFAOYSA-N	276.926	1.796	50	40	CDGB	
Br[C@@H]1[C@H]2[C@H]3C[C@H]4[C@H]2[C@H]2[C@H]1[C@@H]3[C@H]4C21OCCO1	252511497	HILLUENWWQLNLX-SNFDUSJGSA-N	283.165	1.881	50	40	CDGB	
O=C(N/N=C/c1cccc2nsnc12)c1ccncc1	3021178	AWMAYYNSQVBJCG-OVCLIPMQSA-N	283.316	1.850	50	40	CDGB	
CCOc1ccc(/C=N/NC(=O)C(=O)N2CCCC2)cc1	3059225	NCBZKEUANRYMQW-LFIBNONCSA-N	289.335	1.158	50	40	CDGB	
Cc1ccncc1C(=O)NNC(=O)c1cnccc1C	4273438	VITIRJGNKDGSEY-UHFFFAOYSA-N	270.292	1.168	50	40	CDGB	
O=C(N/N=C/c1cccc2nccnc12)c1cccnc1	32608386	FDCVYWBYLXAZQE-VXLYETTFSA-N	277.287	1.789	50	40	CDGB	
Cn1cccc1/C=N/NC(=O)[C@@H](O)c1ccccc1	535580	AIKVGKNZGRUNGP-LERPTODRSA-N	257.293	1.209	50	40	CDGB	
COc1ccc(/C=N/NC(=O)/C(C#N)=C/N(C)C)cc1	3190052	OBLJGKKVSUIYMR-BVXVVYCSSA-N	272.308	1.114	50	40	CDGB	
O=C(O)C=C(CBr)CBr	1715416	KMTDARCKZOIGRN-UHFFFAOYSA-N	257.909	1.787	50	40	CDGB	
O=C(N/N=C/c1ccccc1)C(=O)Nc1cccc(F)c1	3153716	LCRJEYQVDALCEL-LICLKQGHSA-N	285.278	1.915	50	40	CDGB	
CC1(C)CC(=O)C(=CNNC(=O)c2ccncc2)C(=O)C1	3171886	GIJAXJFTSWCBHH-UHFFFAOYSA-N	287.319	1.158	50	40	CDGB	
CCCOc1ccc(/C=N/NC(=O)C(=O)NC(C)C)cc1	7869239	WKPJQTLLHQIPBI-MHWRWJLKSA-N	291.351	1.450	50	40	CDGB	
COC(=O)c1sc2nc(CCl)[nH]c(=O)c2c1C	3886211	QKBDIXYBZDVMEK-UHFFFAOYSA-N	272.713	1.818	50	40	CDGB	
C[C@H]1C[C@H]1C(=O)NNC(=O)c1cccc(N(C)C)c1	17251041	AKJVIZVTYPOSBU-JOYOIKCWSA-N	261.325	1.170	50	40	CDGB	
N#CC1=C(C(C#N)C#N)NC(=O)C[C@H]1c1ccccc1	32916697	DJPYHQPCOJWGCL-LBPRGKRZSA-N	262.272	1.731	50	40	CDGB	
COc1ccccc1OCC(=O)N/N=C/c1ccccn1	5662178	ZJCDKNUAJZJFNM-LICLKQGHSA-N	285.303	1.619	50	40	CDGB	
O=C(CN1CCOCC1)N/N=C/C=C/c1ccccc1	19855690	XWMWSVTWEZKJRW-LHQXNBGVSA-N	273.336	1.134	50	40	CDGB	
CC(C)N(c1ccc([N+](=O)[O-])cc1C(=O)NN)C(C)C	226323523	NZKRVIXQLRIAFN-UHFFFAOYSA-N	280.328	1.822	50	40	CDGB	
Cc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(C)n(C)c(=O)c32)o1	20086840	POCXSYRWXDBZHA-ZDUSSCGKSA-N	297.314	1.813	50	40	CDGB	
COc1ccccc1CC(=O)NNC(=O)c1ccccc1	3559622	JFQHSPFVNMSTSJ-UHFFFAOYSA-N	284.315	1.699	50	40	CDGB	
O=C(NNc1ncccn1)[C@@H]1C[C@H]1c1ccc(F)cc1	44716827	KVGANSKPMOWKLO-NWDGAFQWSA-N	272.283	1.863	50	40	CDGB	
CCOc1ccccc1/C=N/NC(=O)C(=O)N(CC)CC	59435560	PFOJDPPSPNRONE-LFIBNONCSA-N	291.351	1.404	50	40	CDGB	
C[C@@]12C[C@@H]3C[C@@H]1[C@H](OC2=O)[C@@H]3I	104053637	YECMDBLKIWRHSW-SDBNBOCMSA-N	278.089	1.762	50	40	CDGB	
CCC(=O)NNC(=S)Nc1ccc(OC)cc1OC	6388748	IQEZZMVAOJWRAG-UHFFFAOYSA-N	283.353	1.431	50	40	CDGB	
CCc1c(OC)ccc(/C=N/NC(=O)CC#N)c1OC	408719671	JNEUXQXXMVBOEL-CXUHLZMHSA-N	275.308	1.630	50	40	CDGB	
Nc1nc(S)nc(O)c1CN(CCCl)CCCl	5410645	OEDIJEZBLCUSSC-UHFFFAOYSA-N	297.211	1.333	50	40	CDGB	
CCO[C@@H]1NC(/N=C/c2ccc(OC)cc2)=C(C#N)[C@H]1C#N	5840219	KSCNNVYHYRIWMR-QNVQTRSSSA-N	296.330	1.955	50	40	CDGB	
C=CCNC(=S)NNC(=O)[C@@H](CC(C)C)C[C@@H](C)O	13656011	SSTOEXOPPBZPDR-MNOVXSKESA-N	287.429	1.101	50	40	CDGB	
CCOC(=O)/C(=N/Nc1ccc(F)cc1)C(=O)CCl	2679448	GFRUYBZUQWRKKK-LFIBNONCSA-N	286.690	1.965	50	40	CDGB	
CC1(C)C[C@]2(C)NC(=C(C#N)C#N)[C@@]1(C#N)C(C#N)=C2N	104831940	VAVCSOCUULOBGV-LSDHHAIUSA-N	278.319	1.326	50	40	CDGB	
COC(=O)N/N=C\C(=C\Nc1ccccc1)[N+](=O)[O-]	104295552	XGGRQENOJDFIHH-VQHBBHOASA-N	264.241	1.558	50	40	CDGB	
CC(=O)Nc1nc(C)c(C(=O)CBr)s1	58004502	FJHKCXZXCJHDED-UHFFFAOYSA-N	277.143	1.988	50	40	CDGB	
O=C(CNC1CCCCC1)N/N=C/c1ccc(O)c(O)c1	409382948	PHJCEUWHUKNYIQ-RQZCQDPDSA-N	291.351	1.470	50	40	CDGB	
CCc1ccc2c(c1)/C(=N/NC(=O)c1ccco1)C(=O)N2	15930136	IRBLSDLDNQWWPT-UHFFFAOYSA-N	283.287	1.928	50	40	CDGB	
C[C@H]1CCCN(C(=O)C2CCN(C(=O)CCl)CC2)C1	68583601	DTQJNZRNZAYRLL-NSHDSACASA-N	286.803	1.722	50	40	CDGB	in-vitro
O=C(Cl)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1	217705211	UFSNMSTTXWUKQP-SSDOTTSWSA-N	267.668	1.534	50	40	CDGB	
NNC(=O)/C=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1	226256788	CPYPBCOAHGBBDH-FNORWQNLSA-N	273.248	1.858	50	40	CDGB	
Cc1ccc(C(=O)N/N=C/c2ccc(O)c(O)c2)o1	573549	NOTLWMXJCLZKEM-VGOFMYFVSA-N	260.249	1.763	50	40	CDGB	
CCCCC(=O)N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2	5004162	ABTMVZSJAXLUAC-AUWJEWJLSA-N	293.279	1.964	50	40	CDGB	
O=C(CSc1ccccc1F)NNC(=O)c1ccoc1	16201068	QKJJACXAWMMEHT-UHFFFAOYSA-N	294.307	1.972	50	40	CDGB	
C[C@@H](O)CC(=O)N/N=C/c1c(F)c(F)c(F)c(F)c1F	32578439	GFRZUBRYUQHDQR-YPBVZJIYSA-N	296.195	1.603	50	40	CDGB	
O=C(CCl)NCc1ccc(C(=O)N2CCOCC2)cc1	32626892	YZVFYJRODYKPDL-UHFFFAOYSA-N	296.754	1.014	50	40	CDGB	in-vitro
O=C(NNC(=O)c1ccncc1)Oc1ccccc1	189841	LSOZYVVGVOUQGU-UHFFFAOYSA-N	257.249	1.515	50	40	CDGB	
CC(C)(C)NC(=S)NNC(=O)c1ccccc1	3119788	FTFGKBPHJXGJQG-UHFFFAOYSA-N	251.355	1.594	50	40	CDGB	
Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N(C)C	3885308	ZIIIFUAOQPEVPU-UHFFFAOYSA-N	290.772	1.423	50	40	CDGB	
Cc1c(C(=O)NNC(=O)C2CC2)[nH]c2c1C(=O)CCC2	26968595	XRCMRKUFBXVDFL-UHFFFAOYSA-N	275.308	1.013	50	40	CDGB	
O=C1OC(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]12)[C@@H]1[C@H]3N=NN1c1ccccc1	104092581	LSHWOUWCPATNFF-QRNINRFLSA-N	283.287	1.577	50	40	CDGB	
O=C1OC(=O)[C@@H]2[C@@H]3CO[C@@H](c4cccc([N+](=O)[O-])c43)[C@@H]12	104257997	AEKDKATZWIHCHJ-MZSCQWGGSA-N	275.216	1.079	50	40	CDGB	
Cc1cc(C)nc(NNC(=O)N[C@@H](C)[C@H]2CCCO2)n1	46974216	IOPXUIZAGWBKCW-WDEREUQCSA-N	279.344	1.287	50	40	CDGB	
C[C@H](Cl)C(=O)Nc1ccc(-n2cncn2)cc1	4290636	WTNOOBUXBMATSF-QMMMGPOBSA-N	250.689	1.833	50	40	CDGB	
CC1CCC2(CC1)NC(=O)N(C(=O)CCl)C2=O	6049503	CHXLSCCLFXBEDR-UHFFFAOYSA-N	258.705	1.253	50	40	CDGB	
CC(C)n1cc(-c2nc(CCl)cc(=O)[nH]2)cn1	72226243	LQWSVDHNHHWXLK-UHFFFAOYSA-N	252.705	1.953	50	40	CDGB	
Cc1cc(=O)c2ccc(C(F)(F)F)cc2n1CC(=O)NN	40164061	DGOFJDHMNOSRMT-UHFFFAOYSA-N	299.252	1.319	50	40	CDGB	
O=C(N[C@@H](C(=O)O)[C@@H](O)c1ccccc1)C(Cl)Cl	1679398	CGTZHLZMAVHUBS-SFYZADRCSA-N	292.118	1.093	50	40	CDGB	
COC(=O)C1=C(CCl)NC(=O)N[C@@H]1c1ccccc1	6664582	UEYQRKBIBOUWPL-LLVKDONJSA-N	280.711	1.706	50	40	CDGB	
CSCCC(=O)NNC(=O)c1ccc(Cl)cc1	12740614	DDQOUGRZPWLGLE-UHFFFAOYSA-N	272.757	1.854	50	40	CDGB	
N#C/C(C(=O)N1CCCCC1)=C1\N=C(N)c2ccccc21	3300083	AUNAKSYUWPTWJD-BUHFOSPRSA-N	280.331	1.653	50	40	CDGB	
C[C@@H](Cl)C(=O)NCCc1ccc2c(c1)OCCO2	19487279	JWXPZXVMMYNTDD-SECBINFHSA-N	269.728	1.744	50	40	CDGB	in-vitro
O=C(CCl)NCCc1cnn(-c2ccccc2)c1	60270759	SHLLSYQVDZKAOJ-UHFFFAOYSA-N	263.728	1.770	50	40	CDGB	in-vitro
Cc1cc(S(N)(=O)=O)cc(NC(=O)CCl)c1C	4205221	CJJOBIGZZCEYBH-UHFFFAOYSA-N	276.745	1.128	50	40	CDGB	
O=C(NNc1ccc(Cl)cc1)C1CCNCC1	228942357	ZSBLPBUUGJTEMJ-UHFFFAOYSA-N	253.733	1.783	50	40	CDGB	
COc1ccc(CN2CCN(C(=O)CCl)CC2)cc1	57218607	UWRNOHDBRZZJPE-UHFFFAOYSA-N	282.771	1.578	50	40	CDGB	in-vitro
Cc1ccc(OCCC(=O)NNC(=O)c2ccncc2)cc1	12897446	FRZJUAADXSIKOC-UHFFFAOYSA-N	299.330	1.620	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)[C@H](O)c2ccccc2)c(O)c1	59712	LWZMUIZEIKRGBV-ZXMBATIKSA-N	284.315	1.884	50	40	CDGB	
COC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1ccc(C#N)cc1	59399	NSCMCJPVPUHEOD-CQSZACIVSA-N	295.298	1.813	50	40	CDGB	
COc1cccc(/C=N\NC(=O)c2n[nH]c3c2CCC3)c1	33323600	CYGSPJHVGNJQLA-SXGWCWSVSA-N	284.319	1.671	50	40	CDGB	
CCOC(=O)/C(C#N)=C/Nc1ccccc1C(=O)OC	12062399	WLGFWGGCZNVOBQ-MDZDMXLPSA-N	274.276	1.856	50	40	CDGB	
CCCNC(=O)C(=O)N/N=C/c1cccc2ccccc12	3017283	VLGSDUYDJJXYHV-WOJGMQOQSA-N	283.331	1.816	50	40	CDGB	
O=C(O)c1cc(NC(=O)C(Cl)Cl)ccc1O	3195649	HBDAYCDIMOCVGV-UHFFFAOYSA-N	264.064	1.833	50	40	CDGB	
O=C(Cc1ccc2ccccc2c1)NNC(=O)C1CC1	26967715	PKUALDYDRCQEMU-UHFFFAOYSA-N	268.316	1.940	50	40	CDGB	
COc1c(C(=O)NN)cc(C(C)C)cc1[N+](=O)[O-]	57339260	CDYLXDPCUBDLMK-UHFFFAOYSA-N	253.258	1.330	50	40	CDGB	
O=C(Cc1cccs1)NNC(=O)c1cccnc1	4681460	NLNPLWRDHXQZMV-UHFFFAOYSA-N	261.306	1.147	50	40	CDGB	
O=C(N/N=C/c1ccc2ncccc2c1)[C@H]1CCCN1	5927246	CVWOSMCRWKZGJV-YFEUJDIGSA-N	268.320	1.437	50	40	CDGB	
N#CC1=C(N)Oc2cc(N)ccc2[C@H]1c1ncc[nH]1	18198861	XRCVTISHWPTWPG-LLVKDONJSA-N	253.265	1.210	50	40	CDGB	
CC(C)(C)c1cc(C(=O)NN)n(Cc2ccc(F)cc2)n1	123100	OMYGSOKHINHYPX-UHFFFAOYSA-N	290.342	1.972	50	40	CDGB	biogenic
Cc1cc(NC(=O)/C(C#N)=C/c2c(C)nn(C)c2C)no1	61719206	XGNLJGMXXCHAET-IZZDOVSWSA-N	285.307	1.879	50	40	CDGB	
N=C(CSS(=O)(=O)O)N[C@H]1C[C@@H]2CC[C@H]1C2	33913343	MTXZZJCYHSYXTB-CSMHCCOUSA-N	264.372	1.278	50	40	CDGB	in-vitro
CC(C)N1C[C@H](c2cc(=O)[nH]c(CCl)n2)CC1=O	96528997	ZQHOZMYKFWTAEO-MRVPVSSYSA-N	269.732	1.233	50	40	CDGB	
COc1ccc(/C=N/NC(=O)c2cccnc2)cc1OC	256393	HCAMERSNCVPCCY-RQZCQDPDSA-N	285.303	1.863	50	40	CDGB	
NNC(=O)c1ccc([N+](=O)[O-])c(OCc2ccccc2)c1	40566625	WVDBDVOXWANDHE-UHFFFAOYSA-N	287.275	1.777	50	40	CDGB	
Cc1ccc(O)c(/C=N/NC(=O)[C@H](O)c2ccccc2)c1	222627	BDVFYLYPURBJGB-ZXMBATIKSA-N	284.315	1.884	50	40	CDGB	
COc1ccccc1C(=O)NNC(=O)c1ccncc1	258244	WAOZDOFRYQVFAF-UHFFFAOYSA-N	271.276	1.165	50	40	CDGB	
Cc1nc(Nc2ccccc2)sc1C(=O)NNC(N)=O	1625240	YJUMDISUEASESU-UHFFFAOYSA-N	291.336	1.508	50	40	CDGB	
CN(NC(=O)c1ccc(Cl)cc1)C1=NCCCCN1	1643179	AWBHTVIVHWGZOY-UHFFFAOYSA-N	280.759	1.656	50	40	CDGB	
CC(C)CC(=O)NNC(=O)[C@H]1COc2ccccc2O1	48438683	WOTIATBZIHOHLI-GFCCVEGCSA-N	278.308	1.020	50	40	CDGB	
O=C(CCl)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1	3882585	KDRMKEHJVHITKA-NSHDSACASA-N	287.768	1.446	50	40	CDGB	
CC(C)(C)OC(=O)NNS(=O)(=O)c1ccc(F)cc1	4304025	HCTSFJVURHKRCD-UHFFFAOYSA-N	290.316	1.544	50	40	CDGB	
N#C/C(=C\c1cccc(O)c1)C(=O)NCCCn1ccnc1	6309606	NQMVBAWUFPFOSJ-NTEUORMPSA-N	296.330	1.702	50	40	CDGB	
O=C(COc1ccccc1)N/N=C/c1cccnc1	55419	KGKOQOKAMCSCNM-MHWRWJLKSA-N	255.277	1.611	50	40	CDGB	
CNC(=O)/C(C#N)=C\c1cn(CC(=O)OC)c2ccccc12	4993959	POEBHSVQPYCOKW-XFFZJAGNSA-N	297.314	1.467	50	40	CDGB	
O=C1OC(=O)[C@@H]2[C@@H]3CO[C@H](c4cccc([N+](=O)[O-])c43)[C@@H]12	101021398	AEKDKATZWIHCHJ-ZAVXEINISA-N	275.216	1.079	50	40	CDGB	
C[C@H]1CS(=O)(=O)N(c2cccc(C(=O)Cl)c2)C1=O	11847768	UMATWJKOFMOZAS-ZETCQYMHSA-N	287.724	1.378	50	40	CDGB	
O=C(O)CCCC(=O)NNC(=O)c1cccc(Cl)c1	2776597	YOKXKAXQTCJJCC-UHFFFAOYSA-N	284.699	1.356	50	40	CDGB	
C[C@@H](NC(=O)NNc1cccc([N+](=O)[O-])c1)[C@H]1CCCO1	46971614	LKFOUZGYWZSAAO-BXKDBHETSA-N	294.311	1.788	50	40	CDGB	
CN(C)c1nc(N)nc(/C(C#N)=C\c2ccsc2)n1	48557216	GSUDTRGCVHYMLF-UITAMQMPSA-N	272.337	1.645	50	40	CDGB	
C[C@@H]1C[C@H]1C(=O)NNC(=O)c1ccccc1-n1cccc1	17363365	VKLCJDSKGBSEOL-DGCLKSJQSA-N	283.331	1.894	50	40	CDGB	
CCCC(=O)OC(=O)c1ccc2c(c1)OCCO2	228917157	ZSODRSZARKAXOH-UHFFFAOYSA-N	250.250	1.941	50	40	CDGB	
CN(C)c1ccc(/C=N/NC(=O)[C@H](O)c2ccccc2)cc1	3024949	JXNIOAVDFZTSMI-YAJBTMAUSA-N	297.358	1.936	50	40	CDGB	
CCCOc1ccc(/C=N/NC(=O)C[n+]2ccccc2)cc1	2705251	HGJSGURZOSRZBX-QGOAFFKASA-O	298.366	1.913	50	40	CDGB	
O=C(CCn1nnc2ccccc21)N/N=C/c1ccccc1	551242	UCNOKOMOLVUPOP-SFQUDFHCSA-N	293.330	1.972	50	40	CDGB	
Cc1cccc(NCC(=O)N/N=C/c2ccccn2)c1	175505	RYBDJJMLNQERKN-VCHYOVAHSA-N	268.320	1.952	50	40	CDGB	
NNC(=O)c1sc(-c2ccc(F)cc2)cc1N	2647730	YZKZAQNIVVQDSB-UHFFFAOYSA-N	251.286	1.740	50	40	CDGB	
Cn1c(=O)c(CBr)nc2ccccc21	1674124	UADIEAODWPWLFL-UHFFFAOYSA-N	253.099	1.828	50	40	CDGB	
COc1cccc(/C=N/NC(C)=O)c1O[C@@H](C)C(=O)O	409220635	CNUIZCAZGJEWOL-QZNXTOQNSA-N	280.280	1.017	50	40	CDGB	
CC(C)N(CC(=O)c1nccs1)C(=O)CCl	79436187	XTKVLEKQEZYEJO-UHFFFAOYSA-N	260.746	1.802	50	40	CDGB	
COCCN(C)NC(=O)Nc1cccc([N+](=O)[O-])c1C	585140503	GHFVGVMLXIUGPF-UHFFFAOYSA-N	282.300	1.518	50	40	CDGB	
O=C(N/N=C/c1cccnc1)c1ccc(O)cc1O	246823	WTQDLNMQIBOPKH-OVCLIPMQSA-N	257.249	1.257	50	40	CDGB	
CC1=C(C#N)C(=O)N(C)C(=O)/C1=C\NNc1ccccc1	16693852	YWDCMKNQBNQCAG-LCYFTJDESA-N	282.303	1.326	50	40	CDGB	
CC(C)(C)c1ccc(/C=N/NC(=O)C(=O)NC2CC2)cc1	5383831	ICZHCJCZIQIZCN-LICLKQGHSA-N	287.363	1.713	50	40	CDGB	
CCOC(=O)c1csc(NC(=O)CBr)n1	1752182	DOTPMRGUJPDJEU-UHFFFAOYSA-N	293.142	1.653	50	40	CDGB	
CCOC(=O)Cc1csc(NC(=O)C(Cl)Cl)n1	2766924	SUXCJLSDIFYQDY-UHFFFAOYSA-N	297.163	1.991	50	40	CDGB	
CNC(=O)/C(C#N)=C\c1ccc(N2CCOCC2)cc1	43080517	MWTMSKNMSFQMOP-RAXLEYEMSA-N	271.320	1.176	50	40	CDGB	
CCO[C@H]1NC(/N=C\c2ccc(OC)cc2)=C(C#N)[C@H]1C#N	104312242	KSCNNVYHYRIWMR-ISXPBCBASA-N	296.330	1.955	50	40	CDGB	
C[C@@H](NC(=O)NNC(=O)c1cccs1)c1ccccn1	29327873	MZFRYNPYDBVOKG-SECBINFHSA-N	290.348	1.848	50	40	CDGB	
CN(C)c1nc(N)nc(/C(C#N)=C\c2ccc(F)cc2)n1	96931683	WMGITILPMYVDJN-YFHOEESVSA-N	284.298	1.723	50	40	CDGB	
N#CCC(=O)N/N=C\c1ccc(N2CCCC2)cc1	408851041	UXQTWLTVEOYWIE-WJDWOHSUSA-N	256.309	1.651	50	40	CDGB	
CC(C)(C)[C@H](O)[C@H](Br)S(C)(=O)=O	96519056	JVVGDXVVQIXTTQ-PHDIDXHHSA-N	259.165	1.159	50	40	CDGB	
O=C(Cc1ccccc1)N/N=C/c1cc([N+](=O)[O-])ccc1O	524471	YADCQTBJYQWOLZ-MHWRWJLKSA-N	299.286	1.993	50	40	CDGB	
C[C@@H]1SC2=C(C#N)[C@H](c3ccco3)C(C#N)=C(N)N2C1=O	2201865	WNUBFZRHICZGKP-WRWORJQWSA-N	298.327	1.770	50	40	CDGB	
O=C(NN[C@H]1/C(=N\O)[C@H]2CC[C@H]1C2)c1ccccc1O	100964782	IVILXDGHXDZAIT-JHNSYEIYSA-N	275.308	1.255	50	40	CDGB	
O=C(NNC(=O)c1ccccn1)c1ccc2[nH]cnc2c1	6588785	NDDGLNRRNQPQPZ-UHFFFAOYSA-N	281.275	1.033	50	40	CDGB	
C[C@H]1C[C@H](C)CN(CC(=O)NNC(=O)c2ccccc2)C1	7788176	ORQUUFHORXPHOS-STQMWFEESA-N	289.379	1.426	50	40	CDGB	
CN(C)c1cccc(C(=O)NNC(=O)[C@@H]2CC=CCC2)c1	17250503	QREXCJQLGNSPQZ-GFCCVEGCSA-N	287.363	1.870	50	40	CDGB	
N#Cc1cccnc1N1CCC[C@@H](NC(=O)CCl)C1	43220338	WRMGNGVBEDTTNE-LLVKDONJSA-N	278.743	1.277	50	40	CDGB	
Cc1cc(C(=O)NN[C@@H](C(N)=O)c2ccccc2)c(C)o1	26223708	RXJVYLYFSUZKAD-CYBMUJFWSA-N	287.319	1.357	50	40	CDGB	
N/C(COc1ccc(F)cc1)=N\NC(=O)c1ccncc1	4039319	YUKGCBWCTBIAOC-UHFFFAOYSA-N	288.282	1.302	50	40	CDGB	
O=S1(=O)C[C@@H](Cl)[C@H](/N=C/c2ccccc2)C1	12174080	ORUZQVXHRRBZAY-RACMRDOMSA-N	257.742	1.510	50	40	CDGB	
CC1CCN(c2ccc(C(=O)NN)cc2[N+](=O)[O-])CC1	22124567	IJNCLDVBHGRVHS-UHFFFAOYSA-N	278.312	1.435	50	40	CDGB	
CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NN	5481930	ZNIFKGCHVVFEJV-RRHJKOLHSA-N	293.411	1.334	50	40	CDGB	
CC(C)C(=O)NNC(=O)[C@@H]1CC(=O)O[C@@H]1c1ccccc1	5501414	SAYUIERJOGUNEN-DGCLKSJQSA-N	290.319	1.094	50	40	CDGB	
Cc1occc1C(=O)NNC(=O)CC(C)(C)CC(=O)O	6825185	NKRDOIMWIHSTIB-UHFFFAOYSA-N	282.296	1.240	50	40	CDGB	
CC(=O)c1ccc(N2CCN(C(=O)CCl)CC2)c(F)c1	9791108	ICADSZGSHLWDTL-UHFFFAOYSA-N	298.745	1.916	50	40	CDGB	
O=C(N/N=C1/CCn2cccc21)[C@H]1COc2ccccc2O1	84583052	MMYKOWKDUQAQII-QJISPJEISA-N	297.314	1.552	50	40	CDGB	
Cc1ccc2c(c1)/C(=N/NC(=O)c1ccccn1)C(=O)N2	1506873	VKCOQYWCZOWSGL-UHFFFAOYSA-N	280.287	1.476	50	40	CDGB	
Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CCl)n1	3252113	QECGHQWJFSBDHF-UHFFFAOYSA-N	279.731	1.765	50	40	CDGB	
Cc1cc(/C=C(\C#N)C(=O)N2CCOCC2)cc(C)c1O	27020637	AERZDAQLJVYWEH-NTEUORMPSA-N	286.331	1.775	50	40	CDGB	
C[C@@H](Cl)C(=O)Nc1ccccc1S(C)(=O)=O	37389583	ZHLXYSXKTSDKBH-SSDOTTSWSA-N	261.730	1.656	50	40	CDGB	in-vitro
COCc1n[nH]c2c1[C@@H](c1ccsc1)C(C#N)=C(N)O2	5075326	WRZBCZFMZNBEBF-JTQLQIEISA-N	288.332	1.836	50	40	CDGB	
Cc1noc(CCCI)n1	68582183	JIEACCQPIYPMNN-UHFFFAOYSA-N	252.055	1.746	50	40	CDGB	
O=C(N/N=C\c1ccc([N+](=O)[O-])cc1)c1ccco1	31670119	MYCVFAAFKUCESD-JYRVWZFOSA-N	259.221	1.952	50	40	CDGB	
COC(=O)N/N=C/c1c(C)nn(-c2ccccc2)c1O	5730115	FMEKAFYNQPCHFL-RIYZIHGNSA-N	274.280	1.576	50	40	CDGB	
O=C(N/N=C\c1ccccc1C(=O)O)c1ccco1	17421001	NTEJKNLKRMXHEK-ZSOIEALJSA-N	258.233	1.742	50	40	CDGB	
CCc1ccc(/C=N/NC(=O)C(=O)NC(C)C)cc1	5477252	HLMFVCUVYZFEJZ-OQLLNIDSSA-N	261.325	1.224	50	40	CDGB	
Cn1c(CC(=O)NNC(=O)c2ccco2)nc2ccccc21	57391143	XOYFRNIVXOWDCD-UHFFFAOYSA-N	298.302	1.170	50	40	CDGB	
CN(C)C(=O)Cc1ccc(NC(=O)CBr)cc1	35605537	DASMLEIYPIKPLF-UHFFFAOYSA-N	299.168	1.651	50	40	CDGB	
COc1ccc(C(=O)NNC(=O)c2ccc(C)n2C)cc1	10218711	PTWJGVGMVGBGOG-UHFFFAOYSA-N	287.319	1.417	50	40	CDGB	
CNC(=O)/C(C#N)=C\c1ccc(OCC#N)c(OC)c1	10131327	WWGZECIVXIXRDS-XFFZJAGNSA-N	271.276	1.251	50	40	CDGB	
O=C(N/N=C/[C@H]1C(=O)Nc2ccccc21)c1ccccc1O	4503149	FTGLPUQFYIPGIV-UDPFGDFPSA-N	295.298	1.844	50	40	CDGB	
CNC(=S)NNC(=O)[C@H](C)Oc1ccc(C)c(C)c1	6846263	ZLODEMYEPAFHPM-JTQLQIEISA-N	281.381	1.196	50	40	CDGB	
C=CCc1cc(/C=N/NC(C)=O)cc(OC)c1OC	409014815	PWTSPGJDYPPBEL-OQLLNIDSSA-N	262.309	1.902	50	40	CDGB	
CC(=O)N(C[C@H]1CCN(C(=O)CCl)C1)C1CC1	79417127	TYFJEIHNYGTSII-JTQLQIEISA-N	258.749	1.085	50	40	CDGB	
O=C(N[C@H]1CCN(C(=O)CCl)C1)OCc1ccccc1	83318357	CASZWTJNHOXXEK-LBPRGKRZSA-N	296.754	1.753	50	40	CDGB	
O/N=C1/[C@@H]2[C@@H]3[C@@H]4C[C@@H]2[C@H]2[C@H]4[C@@H](Br)[C@H]3[C@@H]12	195530580	FLIVZDHPXLXDIL-ZTXDYVEYSA-N	254.127	1.968	50	40	CDGB	
N#CC1=C(N)O[C@H](c2cccc([N+](=O)[O-])c2)[C@@H]1C#N	390822597	DPKQWBTZLLUSPQ-MWLCHTKSSA-N	256.221	1.500	50	40	CDGB	
Cc1cccc(C)c1OCC(=O)NNC(=O)[C@@H]1C[C@H]1C	12892274	NNZNVXJFXZFLRM-VXGBXAGGSA-N	276.336	1.486	50	40	CDGB	
Cc1ccc(OCC(=O)NNC(=O)C2CCCC2)cc1	14792007	NCBOEAURWNQEEV-UHFFFAOYSA-N	276.336	1.711	50	40	CDGB	
C/C(=N\NC(=O)CC#N)[C@@H]1COc2ccccc2O1	4863135	UYPLDBKBDJVSSC-DGGAMASNSA-N	259.265	1.232	50	40	CDGB	
COC1=C(C#N)Cc2c([nH]c3ccccc23)C(=O)N1	1395241	HAVSJEZAWBTUKH-UHFFFAOYSA-N	253.261	1.835	50	40	CDGB	
C/C(N)=C(/C#N)C(=O)COc1ccc([N+](=O)[O-])cc1	9336723	JQNZVDBPQKQRLB-DHZHZOJOSA-N	261.237	1.299	50	40	CDGB	
CC1=C[C@@H]2[C@H]3C(=O)OC(=O)[C@@H]3[C@@H]1[C@H](Cc1ccccc1)N2C	104107172	QHUXJEMUHSAQQB-LYYZXLFJSA-N	297.354	1.804	50	40	CDGB	
O=C(CCl)N(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1	2404826	BEWCQLPDQMWGKR-LLVKDONJSA-N	285.752	1.569	50	40	CDGB	
N#C[C@@H](C(=O)CCl)c1nncn1-c1ccccc1	6784753	WARWOJUTPIEODO-JTQLQIEISA-N	260.684	1.682	50	40	CDGB	
Cc1cccc(CCC(=O)NNC(=O)c2ccccn2)c1	9575315	CBOOKQHQBFYYMS-UHFFFAOYSA-N	283.331	1.784	50	40	CDGB	
COC(=O)c1ccc2c(=O)[nH]c(CCl)nc2c1	17723145	AKOLVCTUEUWOIR-UHFFFAOYSA-N	252.657	1.449	50	40	CDGB	
CCn1c(NNC(=O)C2CCC2)nc2ccccc2c1=O	9857190	GPOSCXLWUFBDAB-UHFFFAOYSA-N	286.335	1.660	50	40	CDGB	
CC(C)=NNC(=O)Cc1nc2sc(C)c(C)c2c(=O)[nH]1	95948423	JKPRRAADKNZVAU-UHFFFAOYSA-N	292.364	1.656	50	40	CDGB	
O=C(NN=Cc1ccccc1O)c1ccc(O)c(O)c1	252460624	GWVYHPUGEQGQSF-UHFFFAOYSA-N	272.260	1.567	50	40	CDGB	
O=C(N/N=C/c1cccc(O)c1)[C@H](O)c1ccccc1	50430	ZRUFBIGCWGMYEU-DWKHYPNZSA-N	270.288	1.576	50	40	CDGB	
O=C(N/N=C/c1ccccn1)c1n[nH]c2c1CCC2	435382	CRRNSFWAIXRIMZ-OVCLIPMQSA-N	255.281	1.057	50	40	CDGB	
COc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1	5513563	LYPPZYXXXNFNMF-RIYZIHGNSA-N	289.247	1.960	50	40	CDGB	
C/C(=N\NC(=O)c1cc(O)c(O)c(O)c1)c1ccncc1	5516956	AGZHUUOPADCILW-LZYBPNLTSA-N	287.275	1.352	50	40	CDGB	
NC(=O)N/N=C/c1ccc(O)c(Br)c1	3572411	ZLYVKRCCZGIKQI-NYYWCZLTSA-N	258.075	1.157	50	40	CDGB	
O=C(N/N=C\c1ccc2c(c1)OCO2)c1cccc(O)c1	30726632	VYPZINCVJUHRLY-PXNMLYILSA-N	284.271	1.885	50	40	CDGB	
O=C(N/N=C/c1ccsc1)c1cc(O)cc(O)c1	370381	VWJMHCKDGMHNQQ-AWNIVKPZSA-N	262.290	1.923	50	40	CDGB	
COc1cccc(N/C=C(\C#N)C(=O)N2CCOCC2)c1	1896341	MNLYDAYKUHZEQC-VAWYXSNFSA-N	287.319	1.373	50	40	CDGB	
COC(=O)N/N=C(/CCC(=O)O)c1cccs1	13144403	DFMRMFLOSATVBB-XFFZJAGNSA-N	256.283	1.673	50	40	CDGB	
O=C(N/N=C\c1cccnc1)[C@H](O)c1ccccc1	33325749	JZZNOWHIYQEEGB-YDRQLGOLSA-N	255.277	1.265	50	40	CDGB	
CC(C)(O)C(=O)N/N=C/c1c(F)c(F)c(F)c(F)c1F	32578376	JNGMADNKQFKNJR-IJUHEHPCSA-N	296.195	1.603	50	40	CDGB	
O=C(COc1ccccc1)NNC(=O)[C@@H]1[C@H]2CCCC[C@H]21	245380364	XOVLQNPEGBMYOO-NHAGDIPZSA-N	288.347	1.649	50	40	CDGB	
CCOC(=O)N/N=C/c1ccc(N2CCOCC2)cc1	3471344	IRCIMHSNLRYNHJ-RVDMUPIBSA-N	277.324	1.603	50	40	CDGB	
CC(C)NC(=O)C(=O)N/N=C/c1ccc(C(C)(C)C)cc1	5384416	QQNFWSXUFGMCTB-LICLKQGHSA-N	289.379	1.959	50	40	CDGB	
CC(/C=N/NC(=O)C[N+](C)(C)C)=C\c1ccccc1	8615906	FZTCVULGVOUSPA-WFVPKAAFSA-O	260.361	1.898	50	40	CDGB	
O/N=C(CBr)/C(CBr)=N/O	4770177	XPWGPSYCDDKUST-FCXRPNKRSA-N	273.912	1.437	50	40	CDGB	
Cc1ccc(NC(=O)NNC(=O)C[C@@H](C)O)cc1C	16990884	KPOGYLDWGQCPIQ-SNVBAGLBSA-N	265.313	1.227	50	40	CDGB	
COC(=O)N/N=C/C(=C/Nc1ccccc1)[N+](=O)[O-]	17215031	XGGRQENOJDFIHH-DOLWDEDMSA-N	264.241	1.558	50	40	CDGB	
COC1=CC(=O)C(N(CCCl)CCCl)=CC1=O	1763151	ABDORDNSDLKMOD-UHFFFAOYSA-N	278.135	1.332	50	40	CDGB	
CN(C)/C=C(\C#N)C(=O)NCc1ccc2c(c1)OCO2	2298143594	LABCJTPJOHSYTK-DHZHZOJOSA-N	273.292	1.001	50	40	CDGB	
Cc1cc2c(c(=O)o1)[C@H](c1ccncc1)C(C#N)=C(N)O2	48734	PPYZCTRZVYDRQC-GFCCVEGCSA-N	281.271	1.561	50	40	CDGB	
CS(=O)(=O)N1C[C@H](CCl)c2ccc(NO)cc21	1650113	JTLYVUXXQOYWRR-ZETCQYMHSA-N	276.745	1.590	50	40	CDGB	
Cc1ccc(C(=O)NNC(=O)c2cccnc2)cc1F	13001672	LXAKSSPJYOEBKA-UHFFFAOYSA-N	273.267	1.604	50	40	CDGB	
C/C(=N\NC(=O)NC[C@@H]1CCCO1)c1c(C)nn(C)c1C	96032813	NWFKOQZHZOPSBQ-RGZVIEDOSA-N	293.371	1.239	50	40	CDGB	
COCc1n[nH]c2c1[C@@H](c1cccnc1)C(C#N)=C(N)O2	4457567	KRDRJNGFACSCTG-NSHDSACASA-N	283.291	1.169	50	40	CDGB	
C/C(=N/NC(=O)c1ccoc1C)c1c(O)cc(C)oc1=O	6796437	KAJDUIRRNLRPJT-NVNXTCNLSA-N	290.275	1.709	50	40	CDGB	
N#C/C(=C\c1cnn(Cc2ccccc2)c1)C(=O)O	8198686	LIFBKOLXTLLYOQ-AWNIVKPZSA-N	253.261	1.923	50	40	CDGB	
NCCNS(=O)(=O)c1ccc(CCCCl)cc1	95431999	MZBANJTUFMXXCR-UHFFFAOYSA-N	276.789	1.095	50	40	CDGB	
C[C@@H](Br)C(=O)NC[C@H](O)c1ccc(F)cc1	95097925	ZGWOFTKYLQJRNC-XCBNKYQSSA-N	290.132	1.759	50	40	CDGB	
CN(CCC#N)c1ccc(/C=C(/C#N)C(N)=O)cc1	16188488	GMQNQZBUDRRIFR-XFXZXTDPSA-N	254.293	1.429	50	40	CDGB	
O=C(NNC(=O)c1n[nH]c2ccccc12)c1cccnc1	9915537	MQDBPGMMZFZGQF-UHFFFAOYSA-N	281.275	1.033	50	40	CDGB	
COc1ccc(/C=N/NC(=O)c2cccnc2)c(OC)c1	62854	HAEHHRUDKZNWQY-LICLKQGHSA-N	285.303	1.863	50	40	CDGB	
CC(C)(C)C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1	112971	CXGPRNULUWXPGV-UHFFFAOYSA-N	265.269	1.402	50	40	CDGB	
NC(=O)N/N=C1\[C@@H]2C[C@@H]3C[C@@H]1C[C@@H](C3)[C@@H]2Br	100693467	PPPMVQHIYNKBTH-UGWKQPMRSA-N	286.173	1.840	50	40	CDGB	
CNC(=S)NNC(=O)[C@@H](C)Oc1cccc(C)c1C	6789389	PQWZEDLJACPFJV-SNVBAGLBSA-N	281.381	1.196	50	40	CDGB	
COc1cc(OC)cc(C(=O)NNC(=O)[C@@H]2C[C@H]2C)c1	17059354	LJCVEDJNRZFQQV-PRHODGIISA-N	278.308	1.121	50	40	CDGB	
COc1ccc(/C=C(/C#N)S(C)(=O)=O)cc1OC	96765701	ZXVPEKGAKHSVOR-POHAHGRESA-N	267.306	1.613	50	40	CDGB	
COc1cc(/C=C(/C#N)S(C)(=O)=O)cc(OC)c1	96765729	WDCNVTOGMZBJDT-SDQBBNPISA-N	267.306	1.613	50	40	CDGB	
N#C[C@@H](c1cccs1)N1CCN(C(=O)CCl)CC1	12505172	AKIVUJWQRCKKEV-JTQLQIEISA-N	283.784	1.696	50	40	CDGB	
Cn1/c(=N\NC(=O)c2ccncc2)sc2ccccc21	1573770	CNBKZZIOGRFHKU-SAPNQHFASA-N	284.344	1.881	50	40	CDGB	
O=C(N/N=C/c1ccccc1C(=O)O)c1cccnc1	231135	VLRVAFCOXHQRCK-CXUHLZMHSA-N	269.260	1.544	50	40	CDGB	
N#CC1=C(N)NC(SCC(=O)O)=C(C#N)C12CCCC2	20814220	NCCVFLQCHJJSCP-UHFFFAOYSA-N	290.348	1.397	50	40	CDGB	
C/C(=N\NC(=O)c1cc(C2CC2)n[nH]1)c1ccncc1	544616	UUMFLZLOVYVIDO-CXUHLZMHSA-N	269.308	1.836	50	40	CDGB	
O=C(NNC(=O)c1ccc(Cl)cc1)c1ccncc1	569233	PAMMDXZPZNXFBS-UHFFFAOYSA-N	275.695	1.810	50	40	CDGB	
CCCCC1(CCSC#N)C(=O)NC(=O)NC1=O	1752108	YQXIDSOXSXDUAF-UHFFFAOYSA-N	269.326	1.133	50	40	CDGB	
O=S1(=O)[C@@H](Br)CC[C@H]1Br	3163156	MFVKNRLENHLLLB-ZXZARUISSA-N	277.965	1.637	50	40	CDGB	
CCN(CCO)c1ccc(NC(=O)CCl)cc1	37790439	VPJGHZSWXXPUQC-UHFFFAOYSA-N	256.733	1.683	50	40	CDGB	
CC(C)CC(=O)NNC(=O)c1c[nH]c2ccccc12	22248531	YVJPFPZGDXPJFC-UHFFFAOYSA-N	259.309	1.975	50	40	CDGB	
CCOC(=O)C/C(C)=N/NC(=O)c1ccc(OC)cc1	105565507	PGHZRLAURVNFOZ-XNTDXEJSSA-N	278.308	1.754	50	40	CDGB	
CC(C)CNC(=S)NNC(=O)c1ccc2c(c1)OCO2	8828876	YKKJNWFLSHFTMC-UHFFFAOYSA-N	295.364	1.180	50	40	CDGB	
Cc1ccc(NC(=O)C(=O)N/N=C/c2cccc(O)c2)cc1	4703001	WXKVLWIRLHEOOM-LICLKQGHSA-N	297.314	1.789	50	40	CDGB	
CC1(CC(=O)N/N=C/c2ccc(O)cc2O)OCCCO1	408719023	GBTCKFDCYNEENB-OQLLNIDSSA-N	294.307	1.091	50	40	CDGB	
Cc1cccc(/C=N/NC(=O)c2snnc2C)c1	36631329	YTUGGZYYCRNDOY-NTUHNPAUSA-N	260.322	1.919	50	40	CDGB	
O=S1(=O)[C@@H](Cl)[C@]2(N3CCOCC3)CCCCC[C@H]21	45069140	NWBMSCJUQNCYMC-UTUOFQBUSA-N	293.816	1.383	50	40	CDGB	
O=C(OC(CCl)CCl)[C@@H]1CC[C@H]2O[C@H]2C1	5376700	ZKAXUXCPSXXOQE-VDAHYXPESA-N	253.125	1.943	50	40	CDGB	
CCC1=C(C(=O)OC)[C@H](c2cccnc2)C(C#N)=C(N)O1	4619830	SEBJJTRLUCXPDZ-GFCCVEGCSA-N	285.303	1.726	50	40	CDGB	
NNC(=O)NN=C(c1ccccc1)c1ccccc1	1598009	VGGBWFJHKROFKV-UHFFFAOYSA-N	254.293	1.612	50	40	CDGB	
CS(=O)(=O)CSCSSCS(C)(=O)=O	1631876	QIPXXEUDYHUIPF-UHFFFAOYSA-N	296.482	1.063	50	40	CDGB	
O=C(NCc1ccco1)C(=O)NN=C1CCCCC1	8219862	PMEOYOXLOFYSBI-UHFFFAOYSA-N	263.297	1.332	50	40	CDGB	
CC1(C)[C@H]2CC[C@@]1(C(=O)O)C(=O)[C@@H]2Br	101022975	MFSYVNIJMQZVPR-ZTNVNUCQSA-N	261.115	1.840	50	40	CDGB	
O=C1NC2(CCCC2)C(=O)N1CCBr	19421500	YMGZPVIVRDIJAI-UHFFFAOYSA-N	261.119	1.246	50	40	CDGB	
C/C(CC(=O)NC(C)C)=N\NC(=O)c1ccc(O)cc1O	4117890	DAQOUMDWVIVLNS-CXUHLZMHSA-N	293.323	1.118	50	40	CDGB	
CN(C(=O)OC(C)(C)C)[C@H]1CCN(C(=O)CCl)C1	79408709	BDCJZHQJLBVLAX-VIFPVBQESA-N	276.764	1.693	50	40	CDGB	
CC(C)(C)[C@H](O)[C@@H](Br)S(C)(=O)=O	96519058	JVVGDXVVQIXTTQ-RITPCOANSA-N	259.165	1.159	50	40	CDGB	
Cc1ccc(OCC(=O)NNC(=O)[C@@H]2CC=CCC2)cc1	5746119	OSTMZCXXBQQRSR-CYBMUJFWSA-N	288.347	1.878	50	40	CDGB	
N#CC1=C(N)Oc2nc[nH]c(=O)c2[C@H]1c1ccc(F)cc1	8733733	VNRFBJLDGPUXHL-JTQLQIEISA-N	284.250	1.127	50	40	CDGB	
CN(C)c1nc(Cl)nc(NNC(=O)c2ccccc2)n1	245538	QZOJQAYLTZOHCN-UHFFFAOYSA-N	292.730	1.348	50	40	CDGB	
O=C(CC1CCCC1)NNC(=O)c1cccc([N+](=O)[O-])c1	8198918	NYXZFHAKEJGPCO-UHFFFAOYSA-N	291.307	1.936	50	40	CDGB	
C/C(=N\NC(=O)[C@@H]1C=NNC1=O)c1cccc2ccccc12	100948983	HWYPVYQKHYDFTL-YFEUJDIGSA-N	294.314	1.412	50	40	CDGB	
CCOC(=O)Cn1cc(/C=N/NC(N)=O)c2ccccc21	103659894	JMHGQZCUPILMQC-FRKPEAEDSA-N	288.307	1.207	50	40	CDGB	
CCN(CC)C(=O)[C@@H]1C[C@H]1I	97446509	ZFCGMGMQICLJSS-RNFRBKRXSA-N	267.110	1.678	50	40	CDGB	
O=C(CCl)NNC(=O)[C@H]1CC=C[C@@H]1C(Cl)Cl	159263	RKESAPPEQAAMQG-WDSKDSINSA-N	285.558	1.369	50	40	CDGB	
C/C(=N\NC(N)=O)c1cc(C)ccc1[C@@H](C)CC(=O)O	4266706	MWZAFLFBMXHRRK-RKMZRFOKSA-N	277.324	1.966	50	40	CDGB	
Cc1ccc(/C=N\NC(=O)c2cnccn2)c(O)c1	4504708	VQQCONUZQVRISC-APSNUPSMSA-N	256.265	1.255	50	40	CDGB	
CN1[C@H]2CC[C@H]1CC(OC(=O)CBr)C2	104185132	QRXPCMXNKZZODZ-YUMQZZPRSA-N	262.147	1.550	50	40	CDGB	
CC(C)/C=N/NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	4016173	JRDYIXSAGBLASQ-WUXMJOGZSA-N	280.240	1.875	50	40	CDGB	
Cc1ccsc1C(=O)NNC(=O)c1cccnc1	6852147	OJAKHPSRXALWDR-UHFFFAOYSA-N	261.306	1.526	50	40	CDGB	
COc1cc(Br)cc(/C=N/NC(C)=O)c1O	409018767	ZCROILMYHUQXPW-LFYBBSHMSA-N	287.113	1.633	50	40	CDGB	
O=C(COc1ccccc1[N+](=O)[O-])N/N=C\c1ccco1	27062374	JPSYUWMFDWWYEK-ZSOIEALJSA-N	289.247	1.717	50	40	CDGB	
Cn1cc([N+](=O)[O-])c(C(=O)N/N=C/c2ccc(F)s2)n1	252508314	XJTIVOMGFIHQJB-UUILKARUSA-N	297.271	1.293	50	40	CDGB	
ClCCOC[C@@H]1CO[C@H]([C@@H]2CC[C@H]3O[C@H]3C2)O1	254430419	UOABVMCSUDYSAN-JCIQBVFBSA-N	262.733	1.551	50	40	CDGB	
C=CCNC(=O)/C(C#N)=C/c1ccccc1[N+](=O)[O-]	3261436	XXUXTMSTUXVEOG-DHZHZOJOSA-N	257.249	1.804	50	40	CDGB	
O=C(NCCCl)c1c(O)nc(-c2ccccc2)nc1O	239562592	FGMAZKWCDREQTF-UHFFFAOYSA-N	293.710	1.523	50	40	CDGB	
CNC(=O)Oc1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-]	1661139	ULNRRCXNEFQOQS-UHFFFAOYSA-N	275.604	1.875	50	40	CDGB	
Nc1ccccc1C(=O)N/N=C/c1ccc(O)cc1	145362	UPXCJBTUUIPJAQ-CXUHLZMHSA-N	255.277	1.738	50	40	CDGB	
OCC(CO)(CCBr)CCBr	2392145	HYSLAMQHSLPMQV-UHFFFAOYSA-N	289.995	1.527	50	40	CDGB	
N#CC1=C(N)Nc2ncnn2[C@@H]1c1ccc(F)cc1	13121927	WFXQUQBGACURTA-SNVBAGLBSA-N	256.244	1.126	50	40	CDGB	
COC(=O)c1ccccc1C[C@@H](Cl)C(=O)OC	5034175	AYVOZVCVMPXWMF-SNVBAGLBSA-N	256.685	1.796	50	40	CDGB	
C/C(=N/NC(N)=O)C(=S)Nc1ccc(C)cc1	68572201	CNOGGSGPIUFMAQ-ZSOIEALJSA-N	250.327	1.779	50	40	CDGB	
N#CCOc1ccccc1/C=N/NC(=O)c1ccccc1N	409180981	XDNYFMNWSAKLEE-YBFXNURJSA-N	294.314	1.935	50	40	CDGB	
COc1cc(/C=C(/C#N)C(=O)NC(C)C)cc(OC)c1O	215798907	VPFQMHIYRXTEOE-WZUFQYTHSA-N	290.319	1.841	50	40	CDGB	
COC(=O)NNC(=O)Nc1ccc(C(C)=O)cc1	40490195	XVBPHKYGJOTTAK-UHFFFAOYSA-N	251.242	1.282	50	40	CDGB	
O=C(NNC(=O)[C@H]1C[C@H]2CC[C@H]1C2)c1ccncc1	245226361	SXVFOTUNQMXIDO-DLOVCJGASA-N	259.309	1.279	50	40	CDGB	
C=CCNC(=S)NNC(=O)CNc1c(C)cccc1C	4619602	WSBMZWOFCPXELU-UHFFFAOYSA-N	292.408	1.397	50	40	CDGB	
NCCCCCC(=O)N/N=C/c1cccc2nccnc12	1740099	QOLYJAPLRZSFNQ-YBFXNURJSA-N	285.351	1.599	50	40	CDGB	
CCOc1ccc(NC(=S)NNC(C)=O)cc1	6332687	GSBTURBFXJVFIW-UHFFFAOYSA-N	253.327	1.423	50	40	CDGB	
N#C/C(=C\c1ccccc1OCC(=O)O)C(=O)NC1CC1	7163987	CAJNFRRCBNPGEI-YRNVUSSQSA-N	286.287	1.336	50	40	CDGB	
COc1ccc(NC(=O)C/C(C)=N/NC(C)=O)c(OC)c1	16136819	AYHDAZKBBARTOB-CXUHLZMHSA-N	293.323	1.544	50	40	CDGB	
COc1ccnc(NNC(=O)c2c(O)cc(F)cc2F)n1	127462726	HMMYPQCDYCVGJT-UHFFFAOYSA-N	296.233	1.226	50	40	CDGB	
O=C(CCl)NCc1ccc(C(=O)N2CCCC2)cc1	32626895	SWTJYJFVICYZGS-UHFFFAOYSA-N	280.755	1.778	50	40	CDGB	
CC(C)C(=O)[C@H](C[C@H](Cl)[N+](C)(C)C)C(=O)O	71404747	RPCPISLONJWNPZ-DTWKUNHWSA-O	250.746	1.574	50	40	CDGB	
CC(=O)N(C(C)C)[C@@H]1CCCC[C@@H]1NC(=O)CCl	79417102	SWZKQRZUBOTOCY-NWDGAFQWSA-N	274.792	1.910	50	40	CDGB	
CCOC(=O)/C(C#N)=C/c1ccc(N2CCN(C)CC2)cc1	238510	KOHJFZKKIWWQGC-NTCAYCPXSA-N	299.374	1.908	50	40	CDGB	
CCOC(=O)C1=C(CCl)NC(=O)N[C@H]1c1ccc(C)o1	20281319	IOWILFRTZUTLNY-NSHDSACASA-N	298.726	1.998	50	40	CDGB	in-vitro
O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C/c1cccc(O)c1	3094662	BOLYOEYFTAFNQM-MHWRWJLKSA-N	299.286	1.993	50	40	CDGB	
Cc1cc(C(=O)NNC(=O)CC(C)(C)CC(=O)O)cs1	6826130	VAMFLWBUVFINOI-UHFFFAOYSA-N	298.364	1.709	50	40	CDGB	
CCCCSCC(=O)NNC(=O)c1ccccc1O	24655312	FFBXUOIASSLAMR-UHFFFAOYSA-N	282.365	1.687	50	40	CDGB	
CC(=O)NNC(=O)c1sc(-c2ccccc2)nc1C	13021418	MJQQLKIVDSPPAS-UHFFFAOYSA-N	275.333	1.899	50	40	CDGB	
CC/C(=N\NC(=O)Cn1cncn1)c1ccccc1	13552339	PFDSOKHKMZZWBA-FOWTUZBSSA-N	257.297	1.209	50	40	CDGB	
CNC(=O)/C(C#N)=C/c1cc2c(cc1OC)OCO2	409074734	RDUHPQJBVZWELL-YCRREMRBSA-N	260.249	1.077	50	40	CDGB	
COc1ccc(-c2nc(N)sc2CCC(=O)NN)cc1	552088	MVSLPPPBEQLQOO-UHFFFAOYSA-N	292.364	1.323	50	40	CDGB	
C=C(CC(=O)OCCCl)C(=O)OCCCl	1679662	KGISSZJZXPWHMQ-UHFFFAOYSA-N	255.097	1.497	50	40	CDGB	
O=C(CCl)NC(NC(=O)CCl)c1ccc(F)cc1	3138977	SPNHJPFGCREHST-UHFFFAOYSA-N	293.125	1.534	50	40	CDGB	
C[C@]1(c2ccccc2)C(C#N)=C(N)NC(S)=C1C#N	3189283	HEQWRPRANYPIEG-AWEZNQCLSA-N	268.345	1.906	50	40	CDGB	
O[C@@H]1[C@H]2[C@@H]3[C@@H]4[C@H]5C[C@H]3[C@@H]1[C@@H]5[C@H]2[C@@H]4I	100938892	RXTXQWBRGIFYJK-RRSJJVPBSA-N	288.128	1.539	50	40	CDGB	
COC(CC(=O)NNC(=S)Nc1ccccc1)OC	13545355	COCNKVYDMBZSGF-UHFFFAOYSA-N	283.353	1.013	50	40	CDGB	
C/C(=N\NC(=O)c1cccnc1)c1cccc(O)c1	5025055	LNBILKZSIBPUGC-MHWRWJLKSA-N	255.277	1.941	50	40	CDGB	
CCOC(=O)[C@@H]1[C@@H](C)OC(=O)[C@@H](Br)[C@@H]1C	5409985	UIRHINGTVSYSOQ-NGJRWZKOSA-N	279.130	1.511	50	40	CDGB	
CCCCC(=O)NNC(=O)c1ccccc1C(=O)O	16851342	NHFGDZODRPBGAG-UHFFFAOYSA-N	264.281	1.336	50	40	CDGB	
O=C(C[n+]1ccccc1)N/N=C/C=Cc1ccccc1	2033533819	SWGXMMWCGMLJDL-ZAWBFDPHSA-O	266.324	1.790	50	40	CDGB	
CCn1c(NNC(=O)C(C)(C)C)nc2ccccc2c1=O	32904530	FVSVURBNVGDMGG-UHFFFAOYSA-N	288.351	1.906	50	40	CDGB	
CCCc1cc(C(=O)NNC(=O)CCCC(=O)O)cs1	2735745	IGBHLVXEODGGEG-UHFFFAOYSA-N	298.364	1.717	50	40	CDGB	
C[C@H]1[C@@H](Br)[C@H](Br)CS1(=O)=O	4832767	QFLJZRPVGIWQRX-VPENINKCSA-N	291.992	1.330	50	40	CDGB	
C[C@@H](NC(=O)c1ccccc1)C(=O)N/N=C/c1ccco1	1948565	ZAGBWNMGCNYTIF-HPUUJOOBSA-N	285.303	1.548	50	40	CDGB	
CN(C)c1ccc(/C=N/NC(=O)c2ccccn2)o1	2756609	IVAXWJKFCVSQRR-OQLLNIDSSA-N	258.281	1.505	50	40	CDGB	
Cc1occc1C(=O)N/N=C/c1ccc(S(=O)(=O)O)o1	4132936	CNJMYLFNYOEBIM-WUXMJOGZSA-N	298.276	1.192	50	40	CDGB	
O=C(CO)N/N=C/c1ccccc1OCc1ccccc1	4525689	WGFUGNROHQUBGS-LICLKQGHSA-N	284.315	1.708	50	40	CDGB	
C[C@@H]1CCCC[C@H]1NC(=S)NNC(=O)C1CC1	7526840	BWTSONIZUQQLGC-PSASIEDQSA-N	255.387	1.470	50	40	CDGB	
COc1cc([N+](=O)[O-])cc(/C=C(/C#N)C(=O)N(C)C)c1O	33305959	FBSCTPQALDHCRA-WTKPLQERSA-N	291.263	1.304	50	40	CDGB	
Cc1cc(C(=O)NNC(=O)c2ccccc2O)c(C)o1	5172015	JHXAARXEOQRXMA-UHFFFAOYSA-N	274.276	1.677	50	40	CDGB	
CCCN1CCC2(CC1)C(C#N)=C(S)OC(=O)[C@@H]2C#N	499655	RZLSLRKOVMXDGL-JTQLQIEISA-N	291.376	1.840	50	40	CDGB	
COc1ccc(CN/C(C)=C(/C#N)C(N)=O)cc1OC	4102544	WDXWUJDVGIHLTH-LUAWRHEFSA-N	275.308	1.076	50	40	CDGB	
O=C(NCc1cccnc1)C(=O)NN=C1CCCCC1	4703137	HWHMZBSRBXQQAT-UHFFFAOYSA-N	274.324	1.134	50	40	CDGB	
C=CCNC(=S)NNC(=O)[C@H](C)Oc1ccc(C)cc1	17023275	FKCFDIDHFBSEQU-NSHDSACASA-N	293.392	1.444	50	40	CDGB	
C[C@H]1CCCC[C@@H]1NC(=O)NNC(=O)c1ccoc1	95957103	ISWKLQWFRATETR-ONGXEEELSA-N	265.313	1.802	50	40	CDGB	
IC[C@@H]1CN[C@H](N2CCCC2)S1	19327918	GTYBNTVPQFXEQY-HTQZYQBOSA-N	298.193	1.506	50	40	CDGB	
N#C/C(=C\c1cccnc1)C(=O)NC[C@@H]1CCCO1	6209727	FJBHOUHIKKEPDZ-WHGQRRHOSA-N	257.293	1.284	50	40	CDGB	
O=C(N/N=C/c1ccccn1)C(=O)Nc1ccc(F)cc1	5521845	XZMLYNCNZYIAAF-RQZCQDPDSA-N	286.266	1.310	50	40	CDGB	
O=C(N/N=C/c1ccc(O)c(O)c1)[C@H](O)c1ccccc1	243448	LJDNPVZSXRHCRX-BRYYZUPOSA-N	286.287	1.282	50	40	CDGB	
Cc1[nH]c2ccccc2c1/C=C(\C#N)C(=O)NCCO	20295185	IPAWBUZMJACARM-DHZHZOJOSA-N	269.304	1.492	50	40	CDGB	
O=C(O)c1ccc(/C=N/NC(=O)c2ccncc2)cc1	2347763	GNNVCXYLDLOUOZ-CXUHLZMHSA-N	269.260	1.544	50	40	CDGB	
O=C(/C=C/c1ccco1)NNC(=O)c1cccnc1	15508260	SKVKFVQDKOBWNT-AATRIKPKSA-N	257.249	1.149	50	40	CDGB	
CC(C)(C)CC(=O)NNC(=O)c1ccccc1O	17573428	FNPDDZCDHMHQAW-UHFFFAOYSA-N	250.298	1.589	50	40	CDGB	
O=S1(=O)C[C@H](Cl)[C@H](NCc2ccccc2)C1	306539764	QSTXWKUJXURNOR-WDEREUQCSA-N	259.758	1.181	50	40	CDGB	
CCN1C(S)=C(C#N)C(=O)N[C@@H]1c1ccccc1	36724868	PUMSZPVMBATQTM-NSHDSACASA-N	259.334	1.802	50	40	CDGB	
COC(=O)/C(C#N)=C(/NC(=O)c1ccccc1)SC	95904885	JNZIAXMTPLKMQF-BENRWUELSA-N	276.317	1.688	50	40	CDGB	
O=NN(CCCl)C(=O)N[C@H]1CCC[C@H](C(=O)O)C1	5134433	JGNCPDIXBOCXTN-YUMQZZPRSA-N	277.708	1.562	50	40	CDGB	
CC(C)NC(=O)C(=O)N/N=C/c1ccc(C(C)C)cc1	5413403	ODUWYBYUASRLND-CXUHLZMHSA-N	275.352	1.785	50	40	CDGB	
COc1cc(Cl)cc(/C=N/NC(=O)CC#N)c1O	1001970	KKVIQWMYWSCOIM-MKMNVTDBSA-N	267.672	1.418	50	40	CDGB	
CC(=O)NNC(=O)c1ccc(OC(F)(F)F)cc1	23199317	LLYQXTZJSYLNSW-UHFFFAOYSA-N	262.187	1.366	50	40	CDGB	
CCCCCCCCNC(=O)C/C(C)=N\NC(N)=O	100943699	HSFXCIXIBRACDX-WJDWOHSUSA-N	270.377	1.897	50	40	CDGB	
COCC(=O)NNC(=O)c1cc2c(s1)CC[C@@H](C)C2	13019169	YGEMFOQATBVMIP-MRVPVSSYSA-N	282.365	1.280	50	40	CDGB	
CCOC(=O)NN=C1CCN(Cc2cccnc2)CC1	63355317	QGLCKSUYKIXGOL-UHFFFAOYSA-N	276.340	1.780	50	40	CDGB	
CC(C)Oc1ccccc1C(=O)NN(C)C(N)=O	95456392	DEFNFNAWQFPKPI-UHFFFAOYSA-N	251.286	1.129	50	40	CDGB	
COc1ccccc1OCC(=O)NNC(=O)C=C(C)C	8393922	JPAYJLNPHZTQAR-UHFFFAOYSA-N	278.308	1.188	50	40	CDGB	
CC(C)=NNC(=O)[C@H](C)N(c1ccccc1)S(C)(=O)=O	408906297	FWCYJMWJZKSYRY-NSHDSACASA-N	297.380	1.353	50	40	CDGB	
N#CC(C#N)=C(N)[C@@]1(C#N)[C@H](c2ccc(F)cc2)[C@H]1C#N	66087983	LFAVCPRYOBBYOU-UMVBOHGHSA-N	277.262	1.833	50	40	CDGB	
CCS(=O)(=O)[C@H](Cl)[C@H](O)c1cccc([N+](=O)[O-])c1	96518936	VWQBIESOXMNPPL-ZJUUUORDSA-N	293.728	1.628	50	40	CDGB	
C[C@@H](Br)C(=O)N1CCc2c(ncn2C2CC2)C1	96511404	MBYYWRLSFCXWRV-MRVPVSSYSA-N	298.184	1.886	50	40	CDGB	
CC(=O)N(C1CC1)[C@H]1CC[C@H](NC(=O)CCl)CC1	252517584	MBFYYBMYFARLQG-XYPYZODXSA-N	272.776	1.664	50	40	CDGB	
Cn1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)n1	253402562	OLJSDLFZAQXCCB-ZDUSSCGKSA-N	298.346	1.871	50	40	CDGB	
COc1cccc(CNC(=O)/C(C#N)=C\N(C)C)c1	1775967396	QAQNJVCPLXPMKE-BENRWUELSA-N	259.309	1.280	50	40	CDGB	
O=C(N/N=C/c1c[nH]c2ccccc12)[C@@H]1CCCO1	1740079	GDYYFKCVEAYXJE-WFSQQTBHSA-N	257.293	1.797	50	40	CDGB	
O=C(CNC(=O)c1cccs1)N/N=C/c1cccs1	4079727	QFPMPDDKCYNSOQ-VGOFMYFVSA-N	293.373	1.690	50	40	CDGB	
Cc1cc(C)n(CC(=O)N/N=C/c2ccccc2F)n1	533339	LWRAYNSPBVKPED-LZYBPNLTSA-N	274.299	1.789	50	40	CDGB	
O=C(NN=C(CCl)CCl)c1cccc(O)c1	100244257	VJNPFXFPAMCUKC-UHFFFAOYSA-N	261.108	1.956	50	40	CDGB	
NC(=O)N/N=C1\[C@H]2[C@@H]3C[C@@H]4[C@H]2[C@@H]2[C@@H]1[C@@H]3[C@@H]4[C@@H]2Br	104202629	WLDWXNQDVDIUJY-JKNXKJPQSA-N	296.168	1.162	50	40	CDGB	
COc1ccccc1CCC(=O)NNC(=O)c1ccncc1	15272796	SLGBODPJWZZLTL-UHFFFAOYSA-N	299.330	1.484	50	40	CDGB	
CCOC(=O)[C@H](Br)C(=O)C(F)(F)F	16159271	ZJTZICBXLSNOHU-GSVOUGTGSA-N	263.009	1.444	50	40	CDGB	
CC(C)NC(=O)/C(C#N)=C\c1ccc2c(c1)OCCO2	69009105	XKAXENVYKVUXRU-GHXNOFRVSA-N	272.304	1.889	50	40	CDGB	
C/C(=N/NC(N)=O)c1ccc(Br)cc1	16989544	CUCJVUNLCXCRKY-SDQBBNPISA-N	256.103	1.841	50	40	CDGB	
COc1ccc(N2CCN(C(=O)CCCl)CC2)cc1	19267376	GQZCLVYVGQNBET-UHFFFAOYSA-N	282.771	1.973	50	40	CDGB	in-vitro
NNC(=O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1	66057348	WHGKZIFVIGJMLC-UHFFFAOYSA-N	281.743	1.182	50	40	CDGB	
O=S1(=O)C[C@H](NCc2ccccc2)[C@@H](Cl)C1	306539763	QSTXWKUJXURNOR-QWRGUYRKSA-N	259.758	1.181	50	40	CDGB	
NN(C(=O)CNc1ccc(Cl)cn1)C(=S)S	585145539	NREZQPAFHMDDMI-UHFFFAOYSA-N	276.774	1.064	50	40	CDGB	
CSc1ccc(/C=N/NC(=O)c2nonc2N)cc1	176092	BMVSMTKZANBAIA-AWNIVKPZSA-N	277.309	1.138	50	40	CDGB	
Cc1ccc(OCC(=O)N/N=C/c2ccncc2)cc1	364793	WAPVBNMWZLBBNI-LICLKQGHSA-N	269.304	1.919	50	40	CDGB	
C/C(=N\NC(=O)c1ccccn1)c1c(O)cc(C)oc1=O	102243525	OYAMZUQJNDBIEK-CXUHLZMHSA-N	287.275	1.203	50	40	CDGB	
CNC(=O)[C@]12CC[C@](C)(C(=O)[C@@H]1Br)C2(C)C	2172596	XXOXPFUKTAFSGK-BPTDKIDVSA-N	288.185	1.891	50	40	CDGB	
CCOC(=O)N1CC[C@@]2(OC)OC(C#N)=CC[C@H]12	4267955	GRSPDNHDDNFAMO-CMPLNLGQSA-N	252.270	1.388	50	40	CDGB	
COc1ccc(/C=N/NC(=O)CN2CCCC2)cc1	4724254	UYGXLEXMLRUQEU-XNTDXEJSSA-N	261.325	1.241	50	40	CDGB	
O=C(CCl)NCc1ccc2c(c1)OCCCO2	97896992	COJBQRKFDSJNTK-UHFFFAOYSA-N	255.701	1.703	50	40	CDGB	
C/C(=N\NC(=O)CNC(=O)c1ccccn1)c1ccccc1	13136359	AFWZHQSCLWPLKB-XDHOZWIPSA-N	296.330	1.352	50	40	CDGB	
C/C(=N\NC(=O)C(=O)Nc1ccc(C)cc1)c1ccncc1	5181591	FJVBHYSQTIQRGH-XDHOZWIPSA-N	296.330	1.869	50	40	CDGB	
CCn1c(=O)c2ccccc2n2c(CCl)nnc12	9482730	NZZGIXHVHWTYRY-UHFFFAOYSA-N	262.700	1.803	50	40	CDGB	
CC[C@H](C)OC(=S)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl	40167646	DOXPDCZORWUNRJ-BIIVOSGPSA-N	285.818	1.080	50	40	CDGB	
COc1ccccc1Nc1nc(CC(=O)NN)cs1	223450990	NCFSCDRTTAKVFV-UHFFFAOYSA-N	278.337	1.428	50	40	CDGB	
OB(O)c1cc(Cl)c(OCc2ccccc2)cc1F	642814638	OXLOKMDXFGYJIK-UHFFFAOYSA-N	280.491	1.738	50	40	CDGB	
N#CCC(=O)N/N=C/c1cccn1-c1ccccc1	573901	QIZWYMAYHHKHRF-LFIBNONCSA-N	252.277	1.841	50	40	CDGB	
N#C/C(=C\c1ccsc1)C(=O)NC[C@H]1CCCO1	563948	AOZLHTIPZGHCKK-IGEMTJHASA-N	262.334	1.950	50	40	CDGB	
BrCC1(CBr)OCCO1	1767936	MOPJSMIEGALASX-UHFFFAOYSA-N	259.925	1.519	50	40	CDGB	
CCc1noc(C)c1C(=O)NNC(=O)c1ccccc1F	8141831	VINAEHRUXJICNS-UHFFFAOYSA-N	291.282	1.759	50	40	CDGB	
O=C(CNC(=O)c1ccccc1)N/N=C/c1ccc(O)cc1	1920312	NVOMBLMJPMYCCS-VCHYOVAHSA-N	297.314	1.272	50	40	CDGB	
CC(=O)N/N=C/[C@H]1C(=O)N(c2ccccc2)N=C1C	100071679	PSHQLGLWPDNAPV-ZBQKXELDSA-N	258.281	1.147	50	40	CDGB	
CNC(=O)[C@@]12CC[C@@](C)(C(=O)[C@H]1Br)C2(C)C	4185855	XXOXPFUKTAFSGK-VSYUYLJXSA-N	288.185	1.891	50	40	CDGB	
Cc1ccc(C(=O)NNC(=O)N2CCCCC2)cc1	9366104	WHLUDDKALNAPKO-UHFFFAOYSA-N	261.325	1.835	50	40	CDGB	
CNC(=S)NNC(=O)c1ccc(Br)s1	7059972	RXJWMHPLXVHYOB-UHFFFAOYSA-N	294.199	1.249	50	40	CDGB	
CC(=O)c1c(C)[nH]c(C(=O)NNC(=O)C2CC2)c1C	8707227	SEDSVRMKQRFNNQ-UHFFFAOYSA-N	263.297	1.005	50	40	CDGB	
CC1CCN(c2ccc(/C=C(\C#N)C(N)=O)o2)CC1	409273678	KXXTUCXZFBLWRZ-DHZHZOJOSA-N	259.309	1.908	50	40	CDGB	
CC(C)=NNC(=O)C(=O)NCc1ccc(Cl)cc1	35327527	NXYXIHVCUAXYJX-UHFFFAOYSA-N	267.716	1.468	50	40	CDGB	
CC(C)(C)OC(=O)N[C@H]1CCCN(C(=O)CCl)C1	79408684	KYZSQSTWSWLRJM-VIFPVBQESA-N	276.764	1.741	50	40	CDGB	
CCS(=O)(=O)[C@H](Cl)[C@H](O)c1ccc(OC)cc1	96518980	LLRGJVWIIDSQJE-MNOVXSKESA-N	278.757	1.728	50	40	CDGB	
C/C(=N\NC(=O)c1cnccn1)c1ccc([N+](=O)[O-])cc1	13142057	LMXXCGYMBZAKHQ-CXUHLZMHSA-N	285.263	1.539	50	40	CDGB	
O=C(NNS(=O)(=O)c1ccccc1)c1ccccc1F	280845	LHGVJRHDSDIJCF-UHFFFAOYSA-N	294.307	1.449	50	40	CDGB	
COc1ccc(C2=C(C#N)C(=O)N[C@@H]3ON=C(C)[C@H]23)cc1	6634496	WIFAICVJIYEPEA-IUODEOHRSA-N	283.287	1.451	50	40	CDGB	
CCNC(=S)NNC(=O)c1csc(C)c1CC	2755217	UTGCILCESUHYLZ-UHFFFAOYSA-N	271.411	1.748	50	40	CDGB	
O=C(NCCc1cccs1)NNC(=O)c1ccccc1	12985245	OAFGYNYXWGUVDK-UHFFFAOYSA-N	289.360	1.935	50	40	CDGB	
CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CCl)C1=O	9458228	ASCOLXHIXNBOGE-CYBMUJFWSA-N	295.726	1.114	50	40	CDGB	
CCCCNC(=O)NNC(=O)c1sccc1C	16989506	MGVWPHYMDMTWFF-UHFFFAOYSA-N	255.343	1.801	50	40	CDGB	
COc1ccc(/C(C)=N/NC(=O)CC#N)cc1OC	20248784	BJNRLGHBMBNLOZ-OQLLNIDSSA-N	261.281	1.458	50	40	CDGB	
C=CCNC(=S)NNC(=O)[C@@H](CCCC)C[C@H](C)O	8686383	CGNTXKXNEKUBDE-QWRGUYRKSA-N	287.429	1.245	50	40	CDGB	
O=C(N/N=C/c1ccccc1)c1ccc(/C=N/O)nc1	5600515	MUKIUOWQSVSPLY-WDBVYENDSA-N	268.276	1.654	50	40	CDGB	
COc1ccc(OCC(=O)N/N=C\c2cccn2C)cc1	207825397	LIJWSHCULMCFMK-YBEGLDIGSA-N	287.319	1.563	50	40	CDGB	
NNC(=O)c1ccc(OCc2cccnc2)c(Cl)c1	226321232	BHMYWCMBOKRZAD-UHFFFAOYSA-N	277.711	1.918	50	40	CDGB	
N#CC1=C(S)NC(=O)C[C@@H]1c1ccccc1[N+](=O)[O-]	15356997	NJMGOOIYUKNCMU-MRVPVSSYSA-N	275.289	1.863	50	40	CDGB	
CCOC(=O)C(C)(C)CC(=O)CBr	2528494	LVXCDNNMZJAPOG-UHFFFAOYSA-N	251.120	1.930	50	40	CDGB	in-vitro
Br[C@@H]1[C@@H]2[C@@H]3[C@@H]4[C@H]5[C@H]3[C@@H]1[C@H]5[C@@H]2C41OCCO1	104284604	JCNSSYSVLNRDSQ-XDNWVROISA-N	269.138	1.491	50	40	CDGB	
O=C(CCC(=O)N/N=C/c1ccc[nH]1)NCc1ccccc1	2132348	XFIXXJRQRKHXBL-XDHOZWIPSA-N	298.346	1.561	50	40	CDGB	
CN(NC(=O)CN1CCCCCCC1=O)c1ccccc1	48342531	MZPADRLAFDZTHG-UHFFFAOYSA-N	289.379	1.947	50	40	CDGB	
CS(=O)(=O)/C(C#N)=C\c1cc(Cl)c2c(c1)OCO2	96843752	KZKKXNWWSZBXEX-WAPJZHGLSA-N	285.708	1.978	50	40	CDGB	
O=CNNC(=S)Nc1ccc(Br)cc1	17007230	OSVBTCBLBFNGIC-UHFFFAOYSA-N	274.143	1.397	50	40	CDGB	
NNC(=O)CCNc1cccc(Br)c1	64873708	GZYQVITYTVNSSS-UHFFFAOYSA-N	258.119	1.241	50	40	CDGB	
O=C(NCc1ccncc1)C(=O)NN=C1CCCCC1	59459510	WJLWAATUEWWLPL-UHFFFAOYSA-N	274.324	1.134	50	40	CDGB	
O=C1OC(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]4N=NN(c5ccccc5)[C@@H]43)[C@@H]12	104092570	LSHWOUWCPATNFF-WXCVZDNMSA-N	283.287	1.577	50	40	CDGB	
Cc1cccc(C)c1NC(=O)CNC(=O)CCl	2647735	IXRQNCHWPHONLJ-UHFFFAOYSA-N	254.717	1.597	50	40	CDGB	
N#C/C(=C\c1ccc([N+](=O)[O-])o1)C(=O)NC[C@@H]1CCCO1	2795115	QNAHJUJPFVQBJR-LAHYYIKRSA-N	291.263	1.390	50	40	CDGB	
COCCOC[C@@H](Br)C(F)(F)F	82863635	GLJBDUHMGGDPSQ-RXMQYKEDSA-N	251.042	1.975	50	40	CDGB	
Cc1cccc(OCC(=O)NNC(=O)c2ccco2)c1	584333	ZGLIIACCIOYFAB-UHFFFAOYSA-N	274.276	1.428	50	40	CDGB	
CC1(C)[C@H]2C(C=O)=C(NC(=O)c3ccccn3)C[C@H]21	486198	UYBLMXKGTIBOLD-MFKMUULPSA-N	256.305	1.940	50	40	CDGB	biogenic
N#CCCn1cc(/C=N/NC(N)=O)c(-c2ccccc2)n1	3201228	BWEGQBKIYJBMLM-RQZCQDPDSA-N	282.307	1.466	50	40	CDGB	
CN(C[C@@H]1COc2ccccc2O1)C(=O)CCl	4218522	AOANLOBGYDEGNH-SECBINFHSA-N	255.701	1.524	50	40	CDGB	
Cc1ccccc1CC(=O)NNC(=O)c1ccncc1	9377346	JOURFHKDIFAEPL-UHFFFAOYSA-N	269.304	1.394	50	40	CDGB	
CCc1c(C(=O)NNC(=S)NC2CC2)csc1C	6955836	VPYNYJPSEKVQMB-UHFFFAOYSA-N	283.422	1.890	50	40	CDGB	
CN(C)c1ccc(/C=N\NC(=O)c2ccncc2)cc1	31628726	MSHOEHQTHKGVOD-BOPFTXTBSA-N	268.320	1.912	50	40	CDGB	
O=C=NS(=O)(=O)c1ccc(Br)cc1	34329964	SZTAVLHJSNLEIC-UHFFFAOYSA-N	262.084	1.474	50	40	CDGB	
CC(=O)N(C[C@H]1CCCCN1C(=O)CCl)C(C)C	79417087	CPKJUOSVZKZDEC-GFCCVEGCSA-N	274.792	1.863	50	40	CDGB	
CS(=O)(=O)[C@@H](Br)[C@@H](O)c1ccc(F)cc1	96519031	QGRAWHFJIKRNIZ-DTWKUNHWSA-N	297.145	1.625	50	40	CDGB	
N[C@H](Cc1ccc(O)cc1)C(=O)N/N=C\c1ccccc1O	5707080	MEMVZMBZPLTQOI-FNHQQPGVSA-N	299.330	1.118	50	40	CDGB	
COC(=O)/C(C#N)=C(\Nc1ccccc1)N1CCOCC1	16958697	KGWUPQZAVNOYRS-BUHFOSPRSA-N	287.319	1.339	50	40	CDGB	
CC1=C(C#N)C(=O)N(C)C(=O)/C1=C\Nc1ccc(O)cc1C	6202770	YTYXMTYHIZDGFM-JYRVWZFOSA-N	297.314	1.835	50	40	CDGB	
Cc1ccccc1NCC(=O)N/N=C\c1ccc[nH]1	31870176	AJAXJLBXNVVFNT-MFOYZWKCSA-N	256.309	1.885	50	40	CDGB	
O=C(Cc1ccc2c(c1)OCO2)N/N=C/c1ccccc1O	48520	QVPZVSDTTIMFFI-RQZCQDPDSA-N	298.298	1.814	50	40	CDGB	
Cc1cc(C)nc(NNC(=O)N[C@H](C)[C@@H]2CCCO2)n1	46974214	IOPXUIZAGWBKCW-MNOVXSKESA-N	279.344	1.287	50	40	CDGB	
CCOC(=O)N/N=c1/c(=O)c2cccc3cccc1c32	6612783	TZLXXPVPNRINCX-DTQAZKPQSA-N	268.272	1.791	50	40	CDGB	
COc1cc(N2CCCC2)c(OC)cc1/C=N/NC(N)=O	409107036	OJWCCMQFTRMKQY-CXUHLZMHSA-N	292.339	1.306	50	40	CDGB	
O=S1(=O)C[C@@H](Cl)[C@@H](NCc2ccccc2)C1	306539762	QSTXWKUJXURNOR-MNOVXSKESA-N	259.758	1.181	50	40	CDGB	
O=S1(=O)C[C@H](Cl)[C@H](OC[C@@H](Cl)CCl)C1	215929487	OTBFJKBRVDCGDS-LYFYHCNISA-N	281.588	1.254	50	40	CDGB	
N#CC(C#N)=C(N)[C@]1(C#N)[C@@H](C#N)[C@H]1c1ccccc1	36559242	LATOTOXJKJAKPB-GZBFAFLISA-N	259.272	1.694	50	40	CDGB	
CC(C)(C)OC(=O)N1CC(n2cc(CCl)nn2)C1	575415201	ZDRZFHPAGCKZKU-UHFFFAOYSA-N	272.736	1.809	50	40	CDGB	
CC(=O)N[C@@H]1CCCC[C@H]1I	1712340	AQHJTLKPAIHCNL-HTQZYQBOSA-N	267.110	1.869	50	40	CDGB	
O=C(C[C@H]1CCS(=O)(=O)C1)Oc1ccc([N+](=O)[O-])cc1	4392783	KKIWTOUAOKDVPN-SECBINFHSA-N	299.304	1.325	50	40	CDGB	
COC(=O)NNC(=O)COc1ccc(Cl)cc1Cl	1794684	BNULBDRDJVXIOO-UHFFFAOYSA-N	293.106	1.759	50	40	CDGB	
O=C(NNc1ncccn1)c1ccc2c(c1)OCCCO2	44716197	KMZQRACJJNVMFS-UHFFFAOYSA-N	286.291	1.395	50	40	CDGB	
Cc1nc(-c2ccc(Cl)cc2)ncc1C(=O)NN	223454713	NCBOBOWPYSTVDC-UHFFFAOYSA-N	262.700	1.709	50	40	CDGB	
C/C(NC1CCCCCC1)=C(\C#N)C(=O)NC(N)=O	239563072	SSYKSCDGPHUNCS-UHFFFAOYSA-N	264.329	1.291	50	40	CDGB	
CC1=CC(=C(C#N)C#N)C=C(C)N1CCN1CCNCC1	22859831	FKMCEGTXGXEIQP-UHFFFAOYSA-N	283.379	1.359	50	40	CDGB	
O=C(CCc1ccccc1)NNC(=O)COc1ccccc1	4996264	JTMUOMAPJJOWQS-UHFFFAOYSA-N	298.342	1.846	50	40	CDGB	
CC1(C)[C@H]2CC[C@@]1(CI)C(=O)C2=O	100848410	FPDLOOFOFQYKIT-QUBYGPBYSA-N	292.116	1.996	50	40	CDGB	
N#C/C(=C\c1ccc(F)cc1)c1n[nH]c(Cn2cncn2)n1	4051586	OYBMJZWODHVKCT-VZUCSPMQSA-N	295.281	1.648	50	40	CDGB	
CC(C)C(=O)NNC1=CC(=O)C[C@H](c2ccco2)C1	408751513	RLLSAUAUBWFGGS-SNVBAGLBSA-N	262.309	1.887	50	40	CDGB	
C/C(=N/NC(=O)CNC(=O)c1cccs1)c1ccco1	4821731	CPJUUCSYIGNSJK-DHDCSXOGSA-N	291.332	1.611	50	40	CDGB	
COc1ccc(/C=C(\C#N)C(=O)NC2CC2)cc1OC	28496207	QRDWJCRFJHNUAU-YRNVUSSQSA-N	272.304	1.889	50	40	CDGB	
COC(=O)c1ccc(O)c(C(=O)CBr)c1	85390054	VGALVCGQGBSNNE-UHFFFAOYSA-N	273.082	1.756	50	40	CDGB	
O=C1OC(=O)c2ccc(N3CCOCC3)c3cccc1c23	97950502	YAFXXTOCNNZINP-UHFFFAOYSA-N	283.283	1.987	50	40	CDGB	
C=CCNC(=O)C(=O)N/N=C/c1ccccc1C(F)(F)F	5377291	RNRGCSMGYGHRKD-QGMBQPNBSA-N	299.252	1.458	50	40	CDGB	
Cc1nn(-c2ccccn2)c2c1C(=O)OC(=O)C(C)(C)C2	98006109	WZMJFHBOKUUPKE-UHFFFAOYSA-N	285.303	1.841	50	40	CDGB	
C[C@]12CN(Cc3ccccc3)C[C@]1(C)C(=O)OC2=O	100235359	CGEZSUAGBOGSIB-HUUCEWRRSA-N	259.305	1.598	50	40	CDGB	
CCOC(=O)/C(C#N)=C1/C(C(N)=O)=C(O)c2ccccc21	104199727	TYOPXEMVDQFTHZ-ZHACJKMWSA-N	284.271	1.295	50	40	CDGB	
COC(=O)Cc1ccc2c(c1)NC(=O)[C@H](CCCl)O2	12950816	QRICMPVLTXSLOH-NSHDSACASA-N	283.711	1.731	50	40	CDGB	
CCNC(=S)NNC(=O)[C@@H](C)Oc1cccc(C)c1	6655153	SSLYLAZLMRSPKE-SNVBAGLBSA-N	281.381	1.278	50	40	CDGB	
COc1ccc(C(=O)NNC(=O)C2CCC2)cc1OC	15793298	JZGFUASUOYVKSS-UHFFFAOYSA-N	278.308	1.265	50	40	CDGB	
N#CC1=C(N)S[C@H](c2cccs2)C(C#N)=C1N	20459370	MDPPLCCXCAEWCG-JTQLQIEISA-N	260.347	1.966	50	40	CDGB	
Cc1cc(=O)c2cccc(C(F)(F)F)c2n1CC(=O)NN	40175687	WSUHSPIYRMNIAR-UHFFFAOYSA-N	299.252	1.319	50	40	CDGB	
CCOC(=O)C12CCC(CC1)[C@H]1C(=O)OC(=O)[C@@H]12	95676308	KBJJCJHSYJOCCQ-CNLDYIBBSA-N	252.266	1.056	50	40	CDGB	
COc1cc(/C=C/C(=O)NN)ccc1OCc1cccnc1	226337625	SHRQXBNNBCPVFA-FNORWQNLSA-N	299.330	1.672	50	40	CDGB	
Cn1cccc1CC(=O)N/N=C\c1cccc([N+](=O)[O-])c1	31841449	HOWOWTOHZFJXHL-GDNBJRDFSA-N	286.291	1.626	50	40	CDGB	
CC1(C)[C@H]2CC[C@@]1(CBr)C(=O)OC2=O	100747141	USVUIHQBIQHPNO-QUBYGPBYSA-N	261.115	1.887	50	40	CDGB	
O=C(NNC(=O)C1CCC1)c1nnc(-c2ccccc2)o1	56479816	SLHTZZQWRVJJOZ-UHFFFAOYSA-N	286.291	1.298	50	40	CDGB	
Cc1occc1C(=O)NNC(=O)NC1CCCCC1	2754222	WENKHZYPCYNYPW-UHFFFAOYSA-N	265.313	1.865	50	40	CDGB	
Cn1cccc1C(=O)NNC(=O)c1ccc(F)cc1F	14244368	BVSAVODQCUROQS-UHFFFAOYSA-N	279.246	1.378	50	40	CDGB	
N#Cc1ccc(/C=N/NC(=O)CNC2CCCCC2)cc1	409383420	USTANRHVIXUKDL-YBFXNURJSA-N	284.363	1.931	50	40	CDGB	
CC(/C=N\NC(=O)C[N+](C)(C)C)=C\c1ccccc1	31937773	FZTCVULGVOUSPA-VKDWSQHSSA-O	260.361	1.898	50	40	CDGB	
CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)NN	218706572	ALYUICWIHDYQMZ-SNVBAGLBSA-N	269.732	1.084	50	40	CDGB	
COc1cc(O)cc(C[C@@H](O)C[C@H](O)C(Cl)Cl)c1	85907282	MMMZDSQYAMMVEG-KOLCDFICSA-N	295.162	1.859	50	40	CDGB	biogenic,in-vitro
CC1(C)O[C@H]2CO[C@H](CI)[C@@H]2O1	4963417	YHYAXQZDKAJRGC-VQVTYTSYSA-N	284.093	1.340	50	40	CDGB	
Cc1cc(C(=O)CCl)c(C)n1[C@@H]1CCS(=O)(=O)C1	4200332	ASJUFHKRTIOKKA-SNVBAGLBSA-N	289.784	1.886	50	40	CDGB	
N#C[C@H](C(=O)CCl)c1nncn1-c1ccccc1	6784755	WARWOJUTPIEODO-SNVBAGLBSA-N	260.684	1.682	50	40	CDGB	
O=C(COc1ccccc1F)NNC(=O)[C@@H]1CC=CCC1	15706615	NWALBABXJGDOKC-LLVKDONJSA-N	292.310	1.708	50	40	CDGB	
CO[C@H](C)CN(C(=O)CBr)C1CCOCC1	96528827	AZIMKCADKLBEIZ-SECBINFHSA-N	294.189	1.424	50	40	CDGB	
Cc1cccc2c1N(CCCl)C(=O)/C2=N\NC(N)=S	13590763	UIQOLULTAYORHB-DHDCSXOGSA-N	296.783	1.118	50	40	CDGB	
COCCCNC(=O)/C(C#N)=C/c1ccc(OC)cc1	6210018	YGSCGNVFJPZRAR-JLHYYAGUSA-N	274.320	1.755	50	40	CDGB	
O=C(N/N=C/c1cccc(F)c1)c1ccc(O)nn1	547251	WZQKGBZWGCGKNY-VGOFMYFVSA-N	260.228	1.085	50	40	CDGB	
NC(=O)N/N=C/c1ccc(Br)cc1O	1663776	UNMOBCZPMVQKEL-NYYWCZLTSA-N	258.075	1.157	50	40	CDGB	
CCCn1ccnc1SCC(=O)/C(C#N)=C(/C)N	25328085	BRNUVUHVIOPUIH-KTKRTIGZSA-N	264.354	1.711	50	40	CDGB	
N#CCc1ccc(NC(=O)C(=O)N/N=C/c2ccco2)cc1	2419009	XDZAWGSWIIDBKK-LICLKQGHSA-N	296.286	1.434	50	40	CDGB	
BrC[C@H](Br)c1nn[nH]n1	5454329	YLZOVSLMWXRCQX-REOHCLBHSA-N	255.901	1.031	50	40	CDGB	
CC(C)CC(=O)NNC(=O)[C@H](C)N1C[C@@H](C)OC(C)(C)C1	69619766	AAROSQYSFKLPQH-NEPJUHHUSA-N	299.415	1.068	50	40	CDGB	
Cc1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])c(O)c2)[nH]n1	36245301	AVNWCNCMOGDPQK-AWNIVKPZSA-N	289.251	1.096	50	40	CDGB	
COC(=O)C1=C(CCl)NC(=O)N[C@H]1c1ccsc1	96515893	FWIFSFPVNDIHBV-VIFPVBQESA-N	286.740	1.768	50	40	CDGB	
COc1cccc(C(=O)N/N=C2\C(=O)Nc3ccccc32)c1	6200167	GDPCBUCBQHCJON-UHFFFAOYSA-N	295.298	1.781	50	40	CDGB	
C/C(=N\NC(=O)c1ccncc1)c1cc(O)ccc1O	13321822	OJQONEBFUXJRRE-CXUHLZMHSA-N	271.276	1.647	50	40	CDGB	
CCOC(=O)[C@H]1[C@H]2C(=O)O[C@H]3[C@@H]2C[C@H]1[C@H]3Br	100173471	UNAVIWIODDXNOP-NZJLWHDDSA-N	289.125	1.121	50	40	CDGB	
O=C(COC(=O)c1ccccc1)NNC(=O)c1ccccc1	3355389	QSHUPQLHYOMRSB-UHFFFAOYSA-N	298.298	1.305	50	40	CDGB	
CC1(C)[C@]2(C)CC[C@@]1(C(N)=O)[C@H](Br)C2=O	7011050	NXPBLXPMYYYVMM-PFZYVWIYSA-N	274.158	1.631	50	40	CDGB	
CNC(=O)/C(C#N)=C\c1cn(CC#N)c2ccccc12	108221180	VPRVWMKIYZWIAV-FLIBITNWSA-N	264.288	1.818	50	40	CDGB	
COc1ccc(/C=C(\C#N)C(=O)O[C@H]2CCOC2=O)cc1	3291901	BEFGYGOCZDNARV-YKWSONSWSA-N	287.271	1.461	50	40	CDGB	
NNC(=O)C=C1CCN(c2ccc([N+](=O)[O-])cc2)CC1	4002053	QMDKUTCELXBNDR-UHFFFAOYSA-N	276.296	1.111	50	40	CDGB	
CC(=O)N1CCC(I)CC1	79436835	SLCZXXFSGZAPSY-UHFFFAOYSA-N	253.083	1.432	50	40	CDGB	
CS(=O)(=O)c1cccc(C(=O)CBr)c1	87224617	FASDZVWZMAQOAW-UHFFFAOYSA-N	277.139	1.668	50	40	CDGB	
CCS(=O)(=O)[C@@H](Cl)C(=O)c1ccc([N+](=O)[O-])cc1	96517794	JTTKOJBWURHFHT-SNVBAGLBSA-N	291.712	1.777	50	40	CDGB	
O=S1(=O)C[C@@H](Cl)[C@H](NCc2ccccc2Cl)C1	575421339	OUPCQMJWCGGSOL-GHMZBOCLSA-N	294.203	1.834	50	40	CDGB	
COc1ccc(NC(=O)CCNC(=O)[C@H](C)Cl)cc1	15423071	YJEBPVMLSBTQQJ-VIFPVBQESA-N	284.743	1.767	50	40	CDGB	
C[N+](C)(C)CC(=O)N/N=C/c1cccc2ccccc12	1847179	GPBIBSMELVAMAZ-GZTJUZNOSA-O	270.356	1.996	50	40	CDGB	
Cc1ccc(NCC(=O)NNC(=O)[C@H]2CC=CCC2)cc1	12522130	BPXGNOUPEACHOB-ZDUSSCGKSA-N	287.363	1.911	50	40	CDGB	
CC(=O)Oc1cc(OC(C)=O)cc(C(=O)Cl)c1	44564166	QFBUFKRWGXGPEH-UHFFFAOYSA-N	256.641	1.916	50	40	CDGB	
CN(C)c1ncccc1C(=O)NNC(=O)C1CCCC1	48776969	OXJVLCSHVAPTTC-UHFFFAOYSA-N	276.340	1.099	50	40	CDGB	
C/C(=N\NC(=O)CC1(C)OCCO1)c1oc(C)cc1C	4187954	DVJJDAWAAJJAEM-RVDMUPIBSA-N	280.324	1.890	50	40	CDGB	
Cn1nccc1C(=O)NNC(=O)c1cc2c(s1)CCC2	65474939	AZZPVEYTFYMJDU-UHFFFAOYSA-N	290.348	1.045	50	40	CDGB	
O=C(CCl)NC1CCN(C(=O)c2ccccc2F)CC1	44029808	AVVULMHDPNRDRO-UHFFFAOYSA-N	298.745	1.785	50	40	CDGB	
O=C(Cc1ccccc1)N/N=C1\C(=O)Nc2ccc(F)cc21	8381089	ZFAOUVWYZCRREK-UHFFFAOYSA-N	297.289	1.841	50	40	CDGB	
O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)NNC(=O)c1ccco1	103351385	ZLWWXXRPAIXABD-DCAQKATOSA-N	262.309	1.867	50	40	CDGB	
CCSS[C@]12CCCN1C(=O)[C@H](C)N(C)C2=O	1563012	MSIPLGQJSPNPTL-KWQFWETISA-N	274.411	1.567	50	40	CDGB	
N#C[C@@H](c1ccccc1)N1CCN(C(=O)CCl)CC1	12505146	HDKMGPJGVSWJRE-ZDUSSCGKSA-N	277.755	1.634	50	40	CDGB	
COC(=O)[C@H]1[C@@H]2C[C@H]([C@H](Br)C2)[C@@H]1C(=O)OC	104032579	OKEVRJRKFBEYKG-HXLXBVJFSA-N	291.141	1.368	50	40	CDGB	
CCOC(=O)/C(C#N)=C\c1cc2c(cc1[N+](=O)[O-])OCO2	4456775	BDZOKVLURQFWED-OQFOIZHKSA-N	290.231	1.794	50	40	CDGB	
CCC(=O)N/N=C(\C)c1ccc(OCC(=O)O)c(OC)c1	96297647	JHMUGARYQKGUQP-OQLLNIDSSA-N	294.307	1.409	50	40	CDGB	
CC(C)(C)OC(=S)N[C@H]1CS(=O)(=O)C[C@@H]1Cl	40167653	ZGDRQBLIBRONQY-BQBZGAKWSA-N	285.818	1.080	50	40	CDGB	
COc1cccc(/C=N/NC(=O)Cn2ccnc2C)c1	520537	HWWRLLHXOPPAHV-CXUHLZMHSA-N	272.308	1.350	50	40	CDGB	
Cn1ccc(C(=O)N/N=C/c2ccccc2Cl)n1	132189	FOFXXPWEAAZMQL-RIYZIHGNSA-N	262.700	1.837	50	40	CDGB	
C[C@]1(CO)CC[C@H](CO)[C@]1(C)CBr	101041502	YNMYGKIFOPCRMB-BBBLOLIVSA-N	251.164	1.789	50	40	CDGB	
O=C(CCc1ccccc1)NNC(=O)c1ccncc1	378956	UCFXJLDKRBBVED-UHFFFAOYSA-N	269.304	1.475	50	40	CDGB	
CC[C@@H](C)NC(=O)C(=O)N/N=C/c1ccc(C)cc1	7782099	DGVMIZZNKRDYFX-BTAWCLGRSA-N	261.325	1.360	50	40	CDGB	
CCOC(=O)N/N=C/c1cc(OC)c(O)c(OC)c1	1713010	MVXCEBISOXEBRL-NTUHNPAUSA-N	268.269	1.489	50	40	CDGB	
CC(=O)[C@H]1C(=O)[C@@H](Br)C(C)(C)[C@@H](Cl)C1=O	101407016	BXTNYEVDTVXMFQ-NGESMGFYSA-N	295.560	1.741	50	40	CDGB	
CC(C)(C)OC(=O)NN/C=C1/SC(=S)NC1=O	101568047	PZKORKITFWAIAY-SNAWJCMRSA-N	275.355	1.005	50	40	CDGB	
COC(=O)C1=C(CCl)NC(=O)N[C@@H]1c1ccc(O)cc1	57509060	WONHZAYDAJQMQS-LLVKDONJSA-N	296.710	1.412	50	40	CDGB	
NNC(=O)CCn1nc(C(F)(F)F)cc1C1CC1	2549606	BXGTWNUKZBTFDZ-UHFFFAOYSA-N	262.235	1.159	50	40	CDGB	
COc1ccc(C(=O)NNC2=CC(=O)CCC2)cc1OC	4698307	FTADIWCWGSSWEW-UHFFFAOYSA-N	290.319	1.575	50	40	CDGB	
C/C(=N\NC(N)=O)[C@H]1C[C@@H](Cc2ccccc2)C(=O)O1	4837499	HAFDDQYLSPSKDI-RTJZQMKSSA-N	275.308	1.205	50	40	CDGB	
CC(C)(C)OC(=O)N1CC[C@H](O)[C@H]1CBr	952958969	ZWNOAAFQENODPQ-SFYZADRCSA-N	280.162	1.752	50	40	CDGB	
Cc1ccc(NC(=O)CCNC(=O)CCl)c(C)c1	8733165	WYLFTCHGEUUGHS-UHFFFAOYSA-N	268.744	1.987	50	40	CDGB	
CN(C)/C=C(/C(=O)CCl)c1nnnn1-c1ccccc1	34891039	URFNLKBOOGRJAN-LUAWRHEFSA-N	291.742	1.373	50	40	CDGB	
COc1ccc(/C=N/NC(=O)c2cnccn2)cc1OC	228574	ZCIXNTFNLPMKCJ-CAOOACKPSA-N	286.291	1.258	50	40	CDGB	
C[C@H](Oc1cccc(Br)c1)C(=O)NN	3289697	BIJXUYQEKVXPGQ-LURJTMIESA-N	259.103	1.206	50	40	CDGB	
CCOC(=O)NNC(=O)c1cc(-c2ccc(C)s2)[nH]n1	58357592	RCLPGSWAMZOMJL-UHFFFAOYSA-N	294.336	1.838	50	40	CDGB	
O=C(NNC(=O)C1CCCCC1)c1cccc(O)c1	11639158	VDARJSYHWPQKHD-UHFFFAOYSA-N	262.309	1.734	50	40	CDGB	
COc1cc(NC(=S)NNC(C)=O)cc(OC)c1	6317913	NEJZJPZHIIKDCL-UHFFFAOYSA-N	269.326	1.041	50	40	CDGB	
Cc1cc(C)n(CC(=O)N/N=C/c2cccc(F)c2)n1	8513186	BIXKOBQBKKGATC-LZYBPNLTSA-N	274.299	1.789	50	40	CDGB	
COC(=O)C[C@H](NC(=O)CCl)c1cccc(F)c1	8873943	FAYNFRASVVXUQN-JTQLQIEISA-N	273.691	1.785	50	40	CDGB	
CS(=O)(=O)[C@@H](Br)[C@H](O)c1ccccc1	96518989	TXVQBEZNRVVKHB-RKDXNWHRSA-N	279.155	1.486	50	40	CDGB	
CCS(=O)(=O)[C@@H](Cl)C(=O)c1cccc(N)c1	96517802	SUQPZXPPZDRUIJ-SNVBAGLBSA-N	261.730	1.451	50	40	CDGB	
COc1ccc(Br)cc1/C=C(\C#N)C(N)=O	160915	DPMOTUPDUALEIH-XBXARRHUSA-N	281.109	1.850	50	40	CDGB	
O=CNNC(=S)Nc1cc(Cl)cc(Cl)c1	16990671	MARDQZJMWIJVOA-UHFFFAOYSA-N	264.137	1.941	50	40	CDGB	
O=C(CCN1CCOCC1)N/N=C/C=C/c1ccccc1	22521165	JTBNWJCUXUQJCT-VFISYLAMSA-N	287.363	1.524	50	40	CDGB	
Cc1ccc(N(CCC(N)=O)C(=O)CCl)cc1	4906315	JVLJNLIREGAWCY-UHFFFAOYSA-N	254.717	1.442	50	40	CDGB	
COC(=O)c1cccc(NC(=O)CCNC(=O)CCl)c1	8733061	JJRGUYJIHAUVBB-UHFFFAOYSA-N	298.726	1.157	50	40	CDGB	
CCOc1ccccc1NC(=O)C(=O)NN=C(C)C	58885823	BCFQOFQUJKXKLY-UHFFFAOYSA-N	263.297	1.536	50	40	CDGB	
Cc1ccc(NC(=O)NNC(=O)c2ccn(C)n2)cc1	2764416	KOKQQNXVPYUBNC-UHFFFAOYSA-N	273.296	1.195	50	40	CDGB	
CCOC(=O)N[C@@]1(C(F)(F)F)C(O)=NC(C)=C1C#N	4327265	BJFYMOJRCDINRE-SECBINFHSA-N	277.202	1.801	50	40	CDGB	
COc1ccc(/C=C(\C#N)C(N)=S)cc1[N+](=O)[O-]	408543458	PEHURXPTLRDEDY-XBXARRHUSA-N	263.278	1.796	50	40	CDGB	
N/C(=N\NC(=O)c1ccc(F)cc1)c1cccnc1	40227524	LOTDNMGJCMRWBK-UHFFFAOYSA-N	258.256	1.271	50	40	CDGB	
O=C(N/N=C(/C=N/O)c1ccccc1)c1ccco1	85658438	LVEWLTUZLLZZGL-PVMFERMNSA-N	257.249	1.874	50	40	CDGB	
C=CCNC(=O)CC(=O)N/N=C/c1ccc(C)cc1	3062039	ZRYSKLNHBKIPSH-MHWRWJLKSA-N	259.309	1.137	50	40	CDGB	
C/C(=N\NC(=O)c1cccnc1)c1cccc(N)c1	5382123	VSDVTOSTOLFIIM-LICLKQGHSA-N	254.293	1.818	50	40	CDGB	
O=C(COc1ccccc1)NNC(=O)Cc1ccccc1	583862	CFMDTMMJQACJDB-UHFFFAOYSA-N	284.315	1.456	50	40	CDGB	
COCCCNC(=O)/C(C#N)=C/c1ccc(O)cc1	2678343	LPCDBBXTPNWCEF-FMIVXFBMSA-N	260.293	1.452	50	40	CDGB	
COc1cc(/C(C)=N\NC(=O)c2cccnc2)ccc1O	13689267	LJBSPRSNDWSWFW-YVLHZVERSA-N	285.303	1.950	50	40	CDGB	
CCC(=O)NNS(=O)(=O)c1cccc2cc(C)cnc12	95947954	WOBOUZUJCNVCST-UHFFFAOYSA-N	293.348	1.263	50	40	CDGB	
O=C1c2ccccc2C(=O)c2c1nnn2CCCCl	66091789	HAASLMIMMHZIJT-UHFFFAOYSA-N	275.695	1.682	50	40	CDGB	
COc1ccc(C(=O)NN)cc1COc1ccccc1	224082427	PQRPOYUWQGKLAD-UHFFFAOYSA-N	272.304	1.878	50	40	CDGB	
NC(=O)N/N=C(\c1ccc(O)cc1)c1ccc(F)cc1	16400113	OXTSVAFMJCXYQD-LGMDPLHJSA-N	273.267	1.952	50	40	CDGB	
O=Nn1cnc2c(SC(=O)NCCCl)ncnc21	5740438	QSKFRCAVZQHANY-UHFFFAOYSA-N	286.704	1.396	50	40	CDGB	
C=CCNC(=O)CC(=O)N/N=C/c1cccc(Cl)c1	59515976	ZNLANGLQDYWZBJ-CXUHLZMHSA-N	279.727	1.482	50	40	CDGB	
O=C(NNS(=O)(=O)c1cccs1)C1CCCC1	29048634	YXOVISBSMCOTHQ-UHFFFAOYSA-N	274.367	1.248	50	40	CDGB	
O=C(CCl)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1	3866171	ODAPSTWZJXRYRS-SECBINFHSA-N	291.756	1.034	50	40	CDGB	
Cc1ccc(C(=O)NNC(=O)N2C[C@@H](C)O[C@H](C)C2)cc1	9256281	JECKPGMWRYHLKL-VXGBXAGGSA-N	291.351	1.459	50	40	CDGB	
ClCc1nn2c(CN3CCCCC3)nnc2s1	71260536	GYMBTZAWEXUDTQ-UHFFFAOYSA-N	271.777	1.911	50	40	CDGB	
O=C(O)COc1cccc(/C=N\NC(=O)c2ccncc2)c1	408840477	GKCRPEKSCMJLGS-MFOYZWKCSA-N	299.286	1.309	50	40	CDGB	
CC(=NNC(N)=O)c1ccc(Br)cc1	245289583	CUCJVUNLCXCRKY-UHFFFAOYSA-N	256.103	1.841	50	40	CDGB	
CC(C)(C)OC(=O)NCC(=O)CBr	85223428	QMFDGMKSRTZSPP-UHFFFAOYSA-N	252.108	1.475	50	40	CDGB	
O=C(N/N=C\c1ccc(O)c(O)c1)c1ccccc1O	96444240	AGGRVUVLUGVNPX-NVNXTCNLSA-N	272.260	1.567	50	40	CDGB	
Cc1cc(C)n(CCC(=O)N/N=C/c2ccccc2O)n1	503763	FIOPZCORJSNENW-MHWRWJLKSA-N	286.335	1.746	50	40	CDGB	
CN(C)N(C)C(=O)C(O)(c1ccccc1)c1ccccc1	333582	GBKWTIGALZCRAU-UHFFFAOYSA-N	284.359	1.858	50	40	CDGB	
O=C(NNC(=S)N[C@@H]1C[C@H]2CC[C@@H]1C2)C1CC1	6330089	XQUROYHWSMXHQH-FXBDTBDDSA-N	253.371	1.080	50	40	CDGB	
COc1ccc(Cl)cc1C/C=N/NC(=O)C[N+](C)(C)C	6519551	VIERFHKLHHXWKW-LZYBPNLTSA-O	298.794	1.699	50	40	CDGB	
CC(C)(C)NC(=O)C(=O)N/N=C/c1cccc(Cl)c1	59515986	MVNJVZAEBWOMBK-OVCLIPMQSA-N	281.743	1.705	50	40	CDGB	
C[C@@H](Cl)C(=O)NNC(=O)c1cccc(Cl)c1	12505070	UHNUTARSLZFICO-ZCFIWIBFSA-N	261.108	1.728	50	40	CDGB	
Cc1ccc(C(=O)NNC(=O)CCCC(=O)O)cc1	6211511	IVLFZBMIUZBTTM-UHFFFAOYSA-N	264.281	1.011	50	40	CDGB	
CNC(=O)/C(C#N)=C\c1ccc(N2CCCC2)cc1	13286319	OQJOQZZFLCYLNP-RAXLEYEMSA-N	255.321	1.940	50	40	CDGB	
O=C(O)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1	3097446	TWOCBIHHRQIPFE-CXUHLZMHSA-N	284.271	1.854	50	40	CDGB	
CCC1(CC)[C@@H]2NC(=O)[C@@]1(C#N)C(C#N)=C(Cl)N2	22145727	XATNHFQCPDWZDC-JOYOIKCWSA-N	264.716	1.336	50	40	CDGB	
Cn1cc(C(=O)N/N=C/[C@@H]2CCOC2)c2ccccc21	54293194	RMLDDUNSADNTQF-AXLKIAQESA-N	271.320	1.930	50	40	CDGB	
O=C(NN[C@H]1/C(=N\O)[C@H]2CC[C@H]1C2)c1ccccc1	100964860	JSIOGDDMMPRBAU-QVHNVOGYSA-N	259.309	1.550	50	40	CDGB	
CCOC(=O)NNC(=O)/C=C/c1ccc(F)cc1	15590609	YAUCXSZQUUYQNC-VMPITWQZSA-N	252.245	1.616	50	40	CDGB	
CC(C)C[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)NN	32579476	MCRDSGNQCFLZJH-LLVKDONJSA-N	283.759	1.474	50	40	CDGB	
CNc1nccn2cc(C(=O)N/N=C/c3ccccc3)nc12	43761211	ISZVDRUIFFFNJY-GIJQJNRQSA-N	294.318	1.535	50	40	CDGB	
CCOC(=O)C1=C(C#N)[C@@H](c2ccccc2)NC(=O)N1	65475841	XTEQPPFUCPKSFG-LLVKDONJSA-N	271.276	1.381	50	40	CDGB	
C/C(=N\NC(N)=O)[C@@H]1C[C@@H](Cc2ccccc2)C(=O)O1	4837497	HAFDDQYLSPSKDI-QPBATNEMSA-N	275.308	1.205	50	40	CDGB	
Cn1cccc1/C=C(\C#N)C(=O)NC[C@@H]1CCCO1	16989887	WUUUXFWLPZGUBT-YKWSONSWSA-N	259.309	1.227	50	40	CDGB	
Nc1nonc1C(=O)N/N=C\c1ccccc1C(F)(F)F	33285185	GXHAOTDWVKAVEH-BNCCVWRVSA-N	299.212	1.435	50	40	CDGB	
O=C(CNC(=O)c1ccccc1)NN=Cc1ccccc1F	254488763	HNWACGOZXINQJT-UHFFFAOYSA-N	299.305	1.706	50	40	CDGB	
COc1ccc(N2C[C@@H](C(=O)Cl)CC2=O)cc1	22124203	OVKJANIUPSTLAY-QMMMGPOBSA-N	253.685	1.814	50	40	CDGB	
N#CC1=C2CCCN2c2ccc(F)cc2S1(=O)=O	67172852	BYWYKHRGCOCRDK-UHFFFAOYSA-N	264.281	1.948	50	40	CDGB	
N#C/C(=C\C(Cl)=C(/Nc1ccccc1)C(=O)O)C(N)=O	18118301	WWRYDBXGUPXFER-UMYLGFLZSA-N	291.694	1.569	50	40	CDGB	
O=C(COc1ccccc1)N/N=C/c1ccc([N+](=O)[O-])o1	138297	DJYWRBMCFJDFIV-RIYZIHGNSA-N	289.247	1.717	50	40	CDGB	
O=C(O)c1cccc(C[C@H](Br)C(=O)O)c1	3954249	KQJYLOJYMYQEFS-QMMMGPOBSA-N	273.082	1.775	50	40	CDGB	in-vitro
O=C(N/N=C\c1ccco1)[C@H]1CC(=O)N(c2ccccc2)C1	6890008	OYNCGJBHRQUBMO-NJPLLEPOSA-N	297.314	1.783	50	40	CDGB	
N[C@H](CP(=O)(c1ccccc1)c1ccccc1)C(=O)O	103708959	MRFJYIXBDJKARN-CQSZACIVSA-N	289.271	1.412	50	40	CDGB	
COCCOC(=O)/C(C#N)=C/Nc1ccc(Cl)nc1	100376450	WYPCPNIGZHXLFN-VQHVLOKHSA-N	281.699	1.744	50	40	CDGB	
CCCCNC(=O)NNC(=O)COc1cc(C)cc(C)c1	2101489	PWDNTZKXCNLPMH-UHFFFAOYSA-N	293.367	1.813	50	40	CDGB	
Cn1cc(NC(=O)CCl)c(C(=O)NCc2ccco2)n1	13960092	MZKRHDCQNYYHES-UHFFFAOYSA-N	296.714	1.120	50	40	CDGB	
O=C(Cc1ccccc1[N+](=O)[O-])N/N=C/c1cccnc1	15933895	ZHUUPJLPDZZPMZ-MHWRWJLKSA-N	284.275	1.683	50	40	CDGB	
Cn1nccc1/C=C(\C#N)C(=O)Nc1ccc2c(c1)OCO2	17023938	XEIWBRZEDWZRID-UXBLZVDNSA-N	296.286	1.694	50	40	CDGB	
Cc1nc2ccccn2c1C(=O)NNC(=O)c1ccoc1C	17582236	LMYFIDPUBLHIQH-UHFFFAOYSA-N	298.302	1.619	50	40	CDGB	
NNC(=O)c1cc([N+](=O)[O-])nn1Cc1ccc(Cl)cc1	95098624	LLMBIFLDEYALIP-UHFFFAOYSA-N	295.686	1.097	50	40	CDGB	
CC(C)(C)OC(=O)NNC1CCC2(CC1)OCCO2	95080616	RZHCQZWEGZHOHP-UHFFFAOYSA-N	272.345	1.701	50	40	CDGB	in-vitro
COc1ccccc1OCC(=O)NN=C1CCN(C)CC1	408859894	VBKAASLWOGPQBI-UHFFFAOYSA-N	291.351	1.272	50	40	CDGB	
NNC(=O)c1cn(C(=O)c2ccco2)c2ccccc12	216951512	USKFTEHDTLYESS-UHFFFAOYSA-N	269.260	1.526	50	40	CDGB	
O=C(CCl)N(Cc1nccnc1Cl)C1CC1	79435532	AXQUHZVADXIJFC-UHFFFAOYSA-N	260.124	1.860	50	40	CDGB	
CCCNC(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2	5782996	JXFNTPVDEYMMJY-UHFFFAOYSA-N	279.384	1.943	50	40	CDGB	
CCOC(=O)/C(C#N)=C\Nc1ccc([N+](=O)[O-])cc1	17831958	CRIVSDDAATXAGJ-HJWRWDBZSA-N	261.237	1.977	50	40	CDGB	
COC(=O)/C(=N/Nc1ccc(F)cc1)C(=O)CCl	1465805	XUNFZZMHDSNWHC-XNTDXEJSSA-N	272.663	1.575	50	40	CDGB	
O=C(NNC(=O)c1ccc(Cl)cc1F)c1ccncc1	14877199	ULGLXABOEKJLDM-UHFFFAOYSA-N	293.685	1.949	50	40	CDGB	
C[C@@H]1CCCC[C@H]1NC(=S)NNC(=O)C1CCC1	42085511	FSJGHLYDJLBEHB-MWLCHTKSSA-N	269.414	1.861	50	40	CDGB	
CCn1c(C)nc2cc(C(=O)NNC(=O)C3CC3)ccc21	15348136	KYPDCGNJGRPSKE-UHFFFAOYSA-N	286.335	1.536	50	40	CDGB	
COc1cc(/C=C(/C#N)C(=O)N(C)C)cc([N+](=O)[O-])c1O	33405379	DAROJHVQECBPDP-WTKPLQERSA-N	291.263	1.304	50	40	CDGB	
Bc1ccc(P(c2ccccc2)c2ccccc2)cc1F	226651807	SXHAPJTYZQHVFT-UHFFFAOYSA-N	292.102	1.842	50	40	CDGB	
C[C@@]1(O)[C@H]2[C@H]3C[C@@H]4[C@H]5[C@H]3[C@H]1[C@](O)([C@@H]42)[C@@H]5Br	169795861	QPWVLPJYSXVTHC-PHZJKCIESA-N	271.154	1.004	50	40	CDGB	
CCOC(=O)[C@H]1C=C(C#N)O[C@H]2[C@@H]1CCN2C(=O)OC	4267678	KESHMKFVFAVLSV-VWYCJHECSA-N	280.280	1.018	50	40	CDGB	
CCNC(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2	5788613	JRJUSPMAEHKAGW-UHFFFAOYSA-N	265.357	1.553	50	40	CDGB	
COc1ccc(NC(=S)NNC(C)=O)cc1OC	6317926	PDODMQKTYZMFAZ-UHFFFAOYSA-N	269.326	1.041	50	40	CDGB	
N#C/C(=C\c1cccs1)C(=O)NCCN1CCOCC1	24302985	PDNHOFZJPMSZKD-ZRDIBKRKSA-N	291.376	1.103	50	40	CDGB	
CN1CCCC[C@H]1C(=O)NNC(=O)c1ccccc1Cl	69779715	GTVNCKXWNPUEBT-LBPRGKRZSA-N	295.770	1.585	50	40	CDGB	
Cc1oc(/C=N/NC(=O)CC#N)cc1Br	408839644	BNVHFEHIWXYLRD-LFYBBSHMSA-N	270.086	1.714	50	40	CDGB	
COc1cc2nc[nH]c(=O)c2cc1OCCCCl	68603361	BAARZNXBWRRHPB-UHFFFAOYSA-N	268.700	1.939	50	40	CDGB	
CC1(C)[C@]2(C(=O)O)CC[C@@]1(C=O)[C@H]2Br	85398881	FRNJPALZSHXLCO-BDODKLCJSA-N	261.115	1.840	50	40	CDGB	
COCC(=O)NNC(=O)c1cc2c(s1)CCCCCC2	47650917	QKMQNINVLCMCEL-UHFFFAOYSA-N	296.392	1.815	50	40	CDGB	
CCOc1ccc(Nc2nc(CC(=O)NN)cs2)cc1	13535184	BMPXLGQHKCWHQO-UHFFFAOYSA-N	292.364	1.818	50	40	CDGB	
C/C(N)=C(\C#N)C(=O)COC(=O)c1cccc(C)c1O	104647646	JXKJPOPTIYGKJX-LUAWRHEFSA-N	274.276	1.183	50	40	CDGB	
O=C(CSc1ncccn1)NNC(=O)c1ccccc1	6911181	CIOXSCHMFMZUAY-UHFFFAOYSA-N	288.332	1.030	50	40	CDGB	
COC(=O)[C@H](Br)[C@H](C)Br	1621872	HABGKCAIPKECQJ-IUYQGCFVSA-N	259.925	1.706	50	40	CDGB	
Cc1ccc(NCC(=O)NNC(=O)c2cccnc2)cc1	57381026	VJKUATQBMFPJPH-UHFFFAOYSA-N	284.319	1.263	50	40	CDGB	
N#CC1=C(N)n2ncnc2N[C@@H]1c1cccc([N+](=O)[O-])c1	3907204	WQOIAHVTYXVWRH-SNVBAGLBSA-N	283.251	1.004	50	40	CDGB	
CCOC(=O)/C(C)=N/NC(=O)c1ccc(OC)cc1	4131991	YWIKUQADPYSLAJ-NTEUORMPSA-N	264.281	1.364	50	40	CDGB	
CNC(=S)NNC(=O)COc1ccc(Cl)c(C)c1	6825964	KCVTYUZKMPRXDE-UHFFFAOYSA-N	287.772	1.152	50	40	CDGB	
CC(=O)Oc1cccc(/C=N/NC(=O)c2ccco2)c1	408762717	QKVBMEHZRGPHOE-OQLLNIDSSA-N	272.260	1.969	50	40	CDGB	
CCN(CC)CCn1c(CCl)cnc1S(C)(=O)=O	47219294	IDCMJDHTXVUCNH-UHFFFAOYSA-N	293.820	1.367	50	40	CDGB	
O=C(CCl)NC1CCN(c2nccs2)CC1	43220343	YUOZFOHLHVLMDP-UHFFFAOYSA-N	259.762	1.467	50	40	CDGB	
Cc1ccsc1/C=C(\C#N)C(=O)N1CCOCC1	94992860	YCQVVNUNCBURJS-DHZHZOJOSA-N	262.334	1.822	50	40	CDGB	
Cc1ccsc1/C=N/NC(=O)Cc1cc(O)n[nH]1	263853	DPEAHUVYCBNZFZ-WUXMJOGZSA-N	264.310	1.178	50	40	CDGB	
CCCCCCC(=O)NNC(=S)NC[C@@H]1CCCO1	6852115	DMDPZYBOONAAQI-NSHDSACASA-N	287.429	1.631	50	40	CDGB	
CN(C)C(=O)/C(C#N)=C\c1ccc(OCC(=O)O)cc1	59333887	JTOYDZHBZGQLRY-XFFZJAGNSA-N	274.276	1.145	50	40	CDGB	
C=CCNC(=S)NNC(=O)c1csc(C)c1CC	8828886	LFWDQGJMPRKYAF-UHFFFAOYSA-N	283.422	1.914	50	40	CDGB	
CC(=O)N/N=C/c1ccc(OCC(=O)OC(C)C)cc1	409183363	BFJWZUHREDHFJC-OVCLIPMQSA-N	278.308	1.487	50	40	CDGB	
O=C(CCl)N(Cc1ccc(Cl)nn1)C1CC1	79435649	DFMBXZYEZDPBDE-UHFFFAOYSA-N	260.124	1.860	50	40	CDGB	
C[C@H]1CN(C(=O)[C@H](C)Br)C[C@@H](C)O1	49474531	KVAHQSIBLJWSIJ-RNJXMRFFSA-N	250.136	1.406	50	40	CDGB	
C[N+]1(CCl)CCN(c2ccc(N)cc2F)CC1	498050820	FVTCGQCPQGZCGO-UHFFFAOYSA-N	258.748	1.871	50	40	CDGB	
Nc1ccc(C(=O)N/N=C/c2cccc(O)c2)cc1	136359	YCNAUDCNTIDCBN-CXUHLZMHSA-N	255.277	1.738	50	40	CDGB	
CCOC(=O)NNC(=O)Nc1ccccc1OC	16499895	HNCYJVRPCDOTTK-UHFFFAOYSA-N	253.258	1.478	50	40	CDGB	
O=C1[C@H]2[C@@H]3[C@@H]4[C@H]5[C@@H]([C@H]14)[C@H]2[C@@H](I)[C@@H]35	104284759	XCHONFDZXLJZCW-MJCFYZSQSA-N	272.085	1.357	50	40	CDGB	
CS(=O)(=O)c1ccc(F)c(NC(=O)CCl)c1	37007107	YMXIBLOXIWMPHD-UHFFFAOYSA-N	265.693	1.407	50	40	CDGB	
COc1ccc(C)cc1Nc1nc(CC(=O)NN)cs1	223451563	MZDRQRPRWVNSFH-UHFFFAOYSA-N	292.364	1.736	50	40	CDGB	
N#CC1=C(N)O[C@H](c2cccc([N+](=O)[O-])c2)C1(C#N)C#N	5822558	DWWNSYZALARLDF-LLVKDONJSA-N	281.231	1.394	50	40	CDGB	
Cc1cccc(/C=N/NC(=O)c2ccccn2)c1O	365555	JXCXHUKUTVJDTJ-CXUHLZMHSA-N	255.277	1.860	50	40	CDGB	
Cc1cc(O)cc(O)c1/C=N/NC(=O)c1cccnc1	549710	DCPATDUQQCHUGF-LZYBPNLTSA-N	271.276	1.565	50	40	CDGB	
CC(=O)OC1=N[C@H](O)C(Cl)(Cl)C[C@H]1Cl	494954	AMBWQRMXXAOXMG-INEUFUBQSA-N	260.504	1.451	50	40	CDGB	
O=C(CC1CCCC1)NNC(=O)c1ccc2c(c1)OCO2	8273019	VGVQDFFFFHOYGU-UHFFFAOYSA-N	290.319	1.757	50	40	CDGB	
CCC(=O)NNc1ncnc2c1cnn2-c1ccccc1	13496871	FHHZZWOYDIOZLB-UHFFFAOYSA-N	282.307	1.669	50	40	CDGB	
CNC(=O)[C@]12CC[C@](C)(C(=O)[C@H]1Br)C2(C)C	4185856	XXOXPFUKTAFSGK-HFKOZYHYSA-N	288.185	1.891	50	40	CDGB	
COc1ccc(Br)cc1/C=C/C(=O)NN	37387991	PLRDABAZQQHUSH-GORDUTHDSA-N	271.114	1.461	50	40	CDGB	
NNC(=O)c1ncoc1-c1ccc(Br)cc1	226101226	SVNVSAIATWDVMW-UHFFFAOYSA-N	282.097	1.708	50	40	CDGB	
CCc1ccc(C(=O)NNc2nc(C)cc(N)n2)cc1	225559873	MOIISJVZLYTJRX-UHFFFAOYSA-N	271.324	1.687	50	40	CDGB	
Cc1ccccc1[C@H](O)[C@H](Br)S(C)(=O)=O	96519040	REPCVODPSRXQBG-VHSXEESVSA-N	293.182	1.794	50	40	CDGB	
CCOC(=O)C12CCC(CC1)[C@@H]1C(=O)OC(=O)[C@H]12	95676314	KBJJCJHSYJOCCQ-QTOPBTPASA-N	252.266	1.056	50	40	CDGB	
NNC(=O)c1ccc2c(c1)c1c3n2CCN[C@H]3CCC1	5187128	CJFVUMKTEYKHHJ-LBPRGKRZSA-N	270.336	1.225	50	40	CDGB	
COc1ccc(NC(=O)C(=O)NN=C(C)C)c(OC)c1	59515793	NBCVZUHMCZNFCR-UHFFFAOYSA-N	279.296	1.154	50	40	CDGB	
C[C@@H]1CO[C@@](C)(CC(=O)NNC2=CC(=O)CC(C)(C)C2)O1	4670339	ZEYSQZYSDLTVGO-MEBBXXQBSA-N	296.367	1.422	50	40	CDGB	
Cc1nc2ccccn2c1C(=O)N/N=C\c1ccncc1	33413871	AVDJYPNDUJBCED-YVLHZVERSA-N	279.303	1.802	50	40	CDGB	
CCOc1ccc(Br)cc1/C=C/C(=O)NN	216943090	AUHONHASXPMLNJ-ZZXKWVIFSA-N	285.141	1.851	50	40	CDGB	
NNC(=O)c1ccc(NC(=O)c2ccc(N)cc2)cc1	220326254	RZKKNNKLWORTRD-UHFFFAOYSA-N	270.292	1.125	50	40	CDGB	
CS(=O)(=O)[C@@H](Cl)[C@H](O)c1cccc(Cl)c1	96518837	DXXIRJFXKWJQKH-RKDXNWHRSA-N	269.149	1.983	50	40	CDGB	
CC(=O)NNC(=S)NC[C@H](Cl)Cc1ccccc1	4175629	JBIBSSADKOQGBE-LLVKDONJSA-N	285.800	1.352	50	40	CDGB	
C/C(=N/NC(=O)CNC(=O)c1cccnc1)c1ccccc1	5023193	OKMVFLYKQNPIJP-UNOMPAQXSA-N	296.330	1.352	50	40	CDGB	
N#CC1=C(N)O[C@@H](c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N	543258	NPCAWLJGJWCOSP-NSHDSACASA-N	281.231	1.394	50	40	CDGB	
CC(=O)OC(OC(C)=O)[C@H](CSC#N)SC#N	1733698	SXWCYEQIRAZQHB-QMMMGPOBSA-N	274.323	1.236	50	40	CDGB	
COCCNC(=O)/C(C#N)=C/c1cccc(OC)c1OC	6579889	QJXVTAHYQVSYQV-FMIVXFBMSA-N	290.319	1.373	50	40	CDGB	
COc1ccnc(NNC(=O)c2scnc2C)n1	44977333	UGRVQDZMGVKJKI-UHFFFAOYSA-N	265.298	1.007	50	40	CDGB	
N#CC(C(=O)/C=C/C(=O)O)=C1Nc2ccccc2N1	2207251	CVRZPSXMIHERAI-AATRIKPKSA-N	255.233	1.469	50	40	CDGB	
N#CC1=C(C#N)NP(=O)(N(CCCl)CCCl)N1	73280146	FHMXUIRWTGYFMB-UHFFFAOYSA-N	294.082	1.326	50	40	CDGB	
OB(O)c1c(Cl)ccc(Br)c1Cl	169995166	ZRMOEVKPJFFEND-UHFFFAOYSA-N	269.718	1.436	50	40	CDGB	in-vitro
O=C1CCC/C(=N/NC(=O)c2ccc3c(c2)OCO3)C1	103456907	MUGDPPWFIRUXJN-GDNBJRDFSA-N	274.276	1.644	50	40	CDGB	
O=C1[C@H]2CC=C(Cl)C[C@@H]2C(=O)N1CCBr	4976726	KWKJFLNDIIFHKD-YUMQZZPRSA-N	292.560	1.899	50	40	CDGB	
O=S(=O)(c1ccccc1)S(=O)(=O)c1ccccc1	1760945	CXJVMJWCNFOERL-UHFFFAOYSA-N	282.342	1.849	50	40	CDGB	
COc1ccc(CNC(=O)CCl)cc1C(=O)O	3331287	AROKSSWQCSZXKK-UHFFFAOYSA-N	257.673	1.248	50	40	CDGB	
Cc1n[nH]c(=O)c2c(NC(=O)CCl)oc(C)c12	3440627	NLHCJPFFSRFOAL-UHFFFAOYSA-N	255.661	1.310	50	40	CDGB	
Cc1ccc(-c2ccc(C(=O)NN)o2)c([N+](=O)[O-])c1	73640272	LCLWMVWNVRWPMQ-UHFFFAOYSA-N	261.237	1.767	50	40	CDGB	
Cc1nc(C(Cl)(Cl)Cl)ncc1C(=O)NN	225012099	IMSUURQVOWPPJI-UHFFFAOYSA-N	269.519	1.215	50	40	CDGB	
CCOC(=O)/C(C#N)=C\c1cc(OC)c(O)c([N+](=O)[O-])c1	40889049	SIKRFGSWHHUMTH-WTKPLQERSA-N	292.247	1.779	50	40	CDGB	
Cc1cccc([C@H](O)[C@@H](Br)S(C)(=O)=O)c1	96519050	HMCSGFRCLBATDS-UWVGGRQHSA-N	293.182	1.794	50	40	CDGB	
COc1ccc(/C=N/NC(=O)c2ccncc2)cc1O	249778	YWQQOMZWDINTLN-CXUHLZMHSA-N	271.276	1.560	50	40	CDGB	
CCCC(=O)/C(C#N)=C1/NC(=O)c2ccccc2N1	101166124	XQXKWJJDBUHWQN-JLHYYAGUSA-N	255.277	1.946	50	40	CDGB	
Cc1ccccc1NCC(=O)N/N=C/c1ccc[nH]1	261683	AJAXJLBXNVVFNT-RQZCQDPDSA-N	256.309	1.885	50	40	CDGB	
NC(=O)[C@H](Cc1ccccc1)N(CCCl)CCCl	6580466	PNNVZSUNMUTDIA-LBPRGKRZSA-N	289.206	1.863	50	40	CDGB	
O=C(NNC(=O)[C@@H]1C[C@@H]2CC[C@@H]1C2)c1ccccc1	100335802	HMQMKEJKFYVJIV-RAIGVLPGSA-N	258.321	1.884	50	40	CDGB	
CCN(CC(=O)NCc1ccc(F)cc1)C(=O)CCl	3434779	CMJSSXKGIYWLIU-UHFFFAOYSA-N	286.734	1.529	50	40	CDGB	
NC(=O)c1c(NC(=O)CCl)sc2c1CCC2	3885315	ALPHKUSWEDXBQI-UHFFFAOYSA-N	258.730	1.513	50	40	CDGB	
Cc1nc(C(=O)NNC(=O)c2ccccc2C)cs1	49307402	BGOCHPQCXZSTMN-UHFFFAOYSA-N	275.333	1.835	50	40	CDGB	
C/C(=N\NC(=O)Cc1cc(C)n[nH]1)c1ccc(N)cc1	17692606	SANJRXBIJRQNGT-LICLKQGHSA-N	271.324	1.383	50	40	CDGB	
COCC1=C(C(=O)OC)[C@@H](c2ccco2)C(C#N)=C(N)O1	4474173	ATRMYBXGJUHLTG-LLVKDONJSA-N	290.275	1.161	50	40	CDGB	
N#C/C(=C/c1cccc(C(F)(F)F)c1)C(=O)NC(N)=O	409239501	NJCCASSVFORCOQ-YWEYNIOJSA-N	283.209	1.807	50	40	CDGB	
CCN(CC)c1ccc(/C=C(/C#N)C(=O)NC(N)=O)cc1	409236214	RZVVJDUZXKWFDN-XFXZXTDPSA-N	286.335	1.635	50	40	CDGB	
NNC(=O)Cc1csc(Nc2ccc(F)cc2)n1	223450202	RTVKZGPRHKYJQG-UHFFFAOYSA-N	266.301	1.558	50	40	CDGB	
Cc1cccc(NCC(=O)N/N=C\c2ccc[nH]2)c1	31870180	PHLCBBNIZKAAQP-MFOYZWKCSA-N	256.309	1.885	50	40	CDGB	
O=C(NCc1ccccc1)C(=O)N/N=C/c1ccccc1F	59515400	UOKNAMIIEXDYPB-YBFXNURJSA-N	299.305	1.592	50	40	CDGB	
C[C@]1(O)[C@@H]2[C@@H]3[C@@H](I)[C@@H]4[C@H]5[C@H]3[C@H]1[C@H]5[C@H]24	104188412	CLTFPOYVGDADLT-MULTYEHRSA-N	288.128	1.539	50	40	CDGB	
Cc1ccc([C@@H]2C[C@@H]2C(=O)NNC(=S)NC2CC2)cc1	2787822	BQIDJMQZOUPMNZ-STQMWFEESA-N	289.404	1.756	50	40	CDGB	
CCOc1ccccc1OCC(=O)NNC(=O)C1CCC1	22616831	KZYRWJOPTOLMKJ-UHFFFAOYSA-N	292.335	1.412	50	40	CDGB	
CC(C)(C)OC(=O)N1CCC[C@H](CNC(=O)CCl)C1	79392451	HODLYENJCRMFNY-SNVBAGLBSA-N	290.791	1.989	50	40	CDGB	
COc1cccc2c1N(CC(=O)NN)C(C)(C)C=C2C	223189048	CFLUVULZAFQFOV-UHFFFAOYSA-N	275.352	1.687	50	40	CDGB	
COc1ccccc1/C=N/NC(=O)C(=O)Nc1ccccn1	3057975	FUBWRUDSFWBCBX-LICLKQGHSA-N	298.302	1.179	50	40	CDGB	
CC1(C)C(=O)N[C@H]2CCCC[C@H]2N1C(=O)CCl	873720	ATSKZXJJPRDUNH-DTWKUNHWSA-N	258.749	1.273	50	40	CDGB	
CC(=O)NNC(=O)COc1ccc(C(C)(C)C)cc1	4698783	ZGQOWSXRNWGZIV-UHFFFAOYSA-N	264.325	1.530	50	40	CDGB	
C/C(=N/NC(=O)CNC(=O)c1ccco1)c1ccco1	4833619	UJMHNJFVZIOOBY-DHDCSXOGSA-N	275.264	1.143	50	40	CDGB	
CCOC(=O)c1csc(NNC(=O)C(F)(F)F)n1	1415079	QFIXWSPWZLFPMC-UHFFFAOYSA-N	283.231	1.325	50	40	CDGB	
CN(C)c1ccc(NC(=O)CCNC(=O)CCl)cc1	8733439	KRTVBZYBCQCKCZ-UHFFFAOYSA-N	283.759	1.436	50	40	CDGB	
Nc1ccc(C(=O)N/N=C/c2ccccc2[N+](=O)[O-])cc1	1556996	FFUYJVCSLRVNTC-CXUHLZMHSA-N	284.275	1.941	50	40	CDGB	
C[C@]1(CO)CC[C@@H](CO)[C@]1(C)CBr	101041501	YNMYGKIFOPCRMB-AEJSXWLSSA-N	251.164	1.789	50	40	CDGB	
O=C(NNC(=O)c1cccnc1Cl)c1ccc(F)cc1	12897416	CJOOOUJAPGATQR-UHFFFAOYSA-N	293.685	1.949	50	40	CDGB	
CNC(=S)NNC(=O)[C@@H](C)Oc1ccc(C)cc1C	6922425	WTFNPKGDDMRTOK-SNVBAGLBSA-N	281.381	1.196	50	40	CDGB	
N#C/C(=C/c1ccc(OCC(F)F)cc1)C(N)=O	98056047	RALGGKDEOCQNBR-UITAMQMPSA-N	252.220	1.723	50	40	CDGB	
COC(=O)[C@H](CCl)NC(=O)OCc1ccccc1	35856226	UQUQXYVMAKOZMV-JTQLQIEISA-N	271.700	1.693	50	40	CDGB	in-vitro
COCCNC(=O)C/C(C)=N/NC(=O)C1CCCCC1	13562687	VJTLGAYUGXIBBK-LFIBNONCSA-N	283.372	1.212	50	40	CDGB	
CC(C)c1ccc(Nc2nnc(CC(=O)NN)s2)cc1	1889115677	AEXBXGCZEOBCMI-UHFFFAOYSA-N	291.380	1.938	50	40	CDGB	
Cc1cc(C)n(CC(=O)N/N=C/c2ccccc2)n1	188741	UYMDAGULKIVNKT-OQLLNIDSSA-N	256.309	1.650	50	40	CDGB	
CNC(=O)/C(C#N)=C/c1cccn1-c1ccc(O)cc1	558973	HBPRHZMHMQCEIY-PKNBQFBNSA-N	267.288	1.836	50	40	CDGB	
CN(C)C(=O)/C(C#N)=C/c1cc2c(cc1[N+](=O)[O-])OCO2	59333569	HWEUQYBXXSQPDX-YCRREMRBSA-N	289.247	1.319	50	40	CDGB	
O=C(CCl)NC[C@@H]1CCN(c2ccccc2)C1	57214343	WLULHBFMUJZNIV-NSHDSACASA-N	252.745	1.868	50	40	CDGB	in-vitro
CCN(CC)c1ccc(C(=O)NN)cc1Br	216884520	ATGYJRSJPPVVHR-UHFFFAOYSA-N	286.173	1.899	50	40	CDGB	
Cn1cccc1/C=N/NC(=O)c1ccc(C#N)cc1F	408968625	XZGYXGYSSREAMA-RQZCQDPDSA-N	270.267	1.800	50	40	CDGB	
CCS(=O)(=O)[C@@H](Br)[C@H](O)c1ccccc1	96519069	FVJFRUSYZLLLKD-NXEZZACHSA-N	293.182	1.876	50	40	CDGB	
O=C(Nc1ccccc1)O[C@@H]1CS(=O)(=O)C[C@H]1Cl	5519979	HWLMUWUKTBUDGB-NXEZZACHSA-N	289.740	1.640	50	40	CDGB	
O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccco1	114012	VEHCWCWWNWZMNP-OQLLNIDSSA-N	296.290	1.083	50	40	CDGB	
CN(C)c1ccc(/C=C(\C#N)C(=O)NC[C@H]2CCCO2)o1	372855	GVIBGZGNAOKTHA-RUNBWSAHSA-N	289.335	1.548	50	40	CDGB	
Cc1cc(C(=O)NNC(=O)/C=C/c2cccs2)[nH]n1	587225	SZWYGZNEFSYUJB-SNAWJCMRSA-N	276.321	1.254	50	40	CDGB	
CCOc1ccc(C(=O)NNC(=O)c2ccncc2)cc1	569086	ZFNXNZBPQNIMSL-UHFFFAOYSA-N	285.303	1.555	50	40	CDGB	
CCSS[C@@]12CCCN1C(=O)[C@@H](C)N(C)C2=O	1563015	MSIPLGQJSPNPTL-LDYMZIIASA-N	274.411	1.567	50	40	CDGB	
CC(C)c1ccc(/C=N/NC(=O)C[N+](C)(C)C)cc1	1847271	GRRDVTVEEMAEBB-MHWRWJLKSA-O	262.377	1.966	50	40	CDGB	
COc1cc(/C=C(\C#N)C(N)=S)cc([N+](=O)[O-])c1O	108361691	NFBGOPHGHDWDRI-FARCUNLSSA-N	279.277	1.502	50	40	CDGB	
CC1(C)C(=O)Nc2ccccc2N1C(=O)CCl	3369507	CZNFMSHZFNILJL-UHFFFAOYSA-N	252.701	1.989	50	40	CDGB	
O=C(N/N=C/c1cnc2ccccc2n1)c1ccncc1	2405073	WUXUIVPZSBROFV-VCHYOVAHSA-N	277.287	1.789	50	40	CDGB	
O=C(O)CCCC(=O)NNC(=O)c1ccccc1Cl	2581474	LIPJKVDWXXYYFQ-UHFFFAOYSA-N	284.699	1.356	50	40	CDGB	
C[C@H]1C[C@@H]1C(=O)NNC(=O)c1ccccc1-n1cccc1	17363364	VKLCJDSKGBSEOL-AAEUAGOBSA-N	283.331	1.894	50	40	CDGB	
Cc1cc(SCC(=O)NN)nc(-c2cccc(F)c2)n1	223464638	FOIMUOXRNPHXGB-UHFFFAOYSA-N	292.339	1.673	50	40	CDGB	
NNC(=O)c1cccn1-c1ccc(F)cc1Br	223733045	JRHHFHWPBCSNTJ-UHFFFAOYSA-N	298.115	1.982	50	40	CDGB	
Cc1ccc(NCC(=O)N/N=C/c2ccccn2)cc1	175071	LMIVQVMCDRADHK-VCHYOVAHSA-N	268.320	1.952	50	40	CDGB	
Cc1ccc(NC(=O)C(=O)N/N=C/c2ccccn2)cc1C	4299635	WGFVMABVCVHWMW-VCHYOVAHSA-N	296.330	1.787	50	40	CDGB	
CN(CCC#N)c1ccc(/C=N/NC(=O)CC#N)cc1	5737921	HLVJLOBVNWNPPU-GZTJUZNOSA-N	269.308	1.400	50	40	CDGB	
CC/C(=N\NC(N)=O)c1cccc(OC)c1OC	5541317	WLLKWAYBHMVTTG-NTEUORMPSA-N	251.286	1.486	50	40	CDGB	
NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1	41347	LGKYJZRXMIBPQP-UHFFFAOYSA-N	255.277	1.542	50	40	CDGB	in-vitro
COC(=O)C12C3C4C1C1C2C3C41CBr	329780441	YJSKMSJDUCYSLD-UHFFFAOYSA-N	255.111	1.292	50	40	CDGB	
CC(C)(O)[C@@H](I)C[n+]1ccccc1	1659931	KMIZBJVHOZAFMD-VIFPVBQESA-N	292.140	1.549	50	40	CDGB	
O[C@@H](CBr)C[n+]1cccc2ccccc21	1666243	RHNWBAPGAOOMEJ-NSHDSACASA-N	267.146	1.883	50	40	CDGB	
O=C(N/N=C\c1ccco1)c1cc([N+](=O)[O-])ccc1O	408878305	ZZHNAHLQWNBVIE-QPEQYQDCSA-N	275.220	1.657	50	40	CDGB	
O=C(NNc1ncc(Cl)cn1)c1ccc([N+](=O)[O-])cc1	72427696	QKJHKUNNOOHVRN-UHFFFAOYSA-N	293.670	1.795	50	40	CDGB	
CC(C)CN1C[C@@H](C(=O)NNc2ccc(F)cc2)CC1=O	32809331	OWRJDYPQTOBLPZ-NSHDSACASA-N	293.342	1.773	50	40	CDGB	
CCOC(=O)N/N=C\c1cc(OC)c(O)c(OC)c1	73340614	MVXCEBISOXEBRL-QPEQYQDCSA-N	268.269	1.489	50	40	CDGB	
C[C@H](Br)C(=O)N1CCC[C@H](C(=O)N(C)C)C1	242522368	IPONNIAIWBDRMX-IUCAKERBSA-N	291.189	1.097	50	40	CDGB	
CC(=O)N/N=C/c1ccccc1OCCBr	5726134	IHACSMANMFTDDO-MDWZMJQESA-N	285.141	1.930	50	40	CDGB	
O=C(N/N=C/c1ccc2nccnc2c1)c1cccnc1	32608391	DVGSTYJPSBLCAB-DJKKODMXSA-N	277.287	1.789	50	40	CDGB	
O=C(CCn1cncn1)NNc1ccccc1C(F)(F)F	32903817	UUUYDQXHOHEDKP-UHFFFAOYSA-N	299.256	1.830	50	40	CDGB	
O=C(CBr)Nc1ccc(C(=O)O)c(O)c1	1736145	HWBJKLJJEBBWCH-UHFFFAOYSA-N	274.070	1.424	50	40	CDGB	
CNC(=O)NNC(=O)CCc1ccc(-c2ccccc2)[nH]1	56371322	RODCYFFBYQGJSR-UHFFFAOYSA-N	286.335	1.575	50	40	CDGB	
O=C1OC(=O)[C@@H]2[C@H]3C=C[C@H](c4cccc([N+](=O)[O-])c43)[C@@H]12	104257990	GJFSSZJTVUJQDH-IWXIMVSXSA-N	271.228	1.661	50	40	CDGB	
NC(=S)NNC(=O)/C=C/c1ccccc1Cl	62714378	IMVXQAFKDZIESP-AATRIKPKSA-N	255.730	1.218	50	40	CDGB	
Cc1c(C(=O)NN)c2ccccc2n1C(=O)C(C)C	216949265	WHDOAWLREHECHF-UHFFFAOYSA-N	259.309	1.849	50	40	CDGB	
COc1ccc(OC)c(NC(=O)C/C(C)=N/NC(C)=O)c1	16136817	IGAPBLDEEDKPAJ-CXUHLZMHSA-N	293.323	1.544	50	40	CDGB	
COc1cc(/C=C/C(C)=N/NC(N)=O)cc(OC)c1OC	5552651	OVIFDCAGARUJNP-CBYOJRPNSA-N	293.323	1.770	50	40	CDGB	
Cc1cc(O)cc(O)c1/C=N/NC(=O)c1ccncc1	548694	OINQFVCFLHZYSX-LZYBPNLTSA-N	271.276	1.565	50	40	CDGB	
Cc1noc(C)c1CCC(=O)NNC(=O)c1ccccc1	23136096	DHZYESAHEIOINZ-UHFFFAOYSA-N	287.319	1.685	50	40	CDGB	
CCOC(=O)N/N=C/c1c(OC)cc(OC)cc1OC	1712970	NQGJFPBUXUOOHP-RIYZIHGNSA-N	282.296	1.792	50	40	CDGB	
C/C(=N/NC(=O)c1cccnc1)c1ccc(O)cc1	4599328	VGGKZFNLVXBFTR-YBEGLDIGSA-N	255.277	1.941	50	40	CDGB	
O=C(CCl)N1CCN(C(=O)c2ccccc2)C1	4778608	QIPZURJWQRSKSC-UHFFFAOYSA-N	252.701	1.167	50	40	CDGB	
CC/C(C)=N\NC(=O)c1n[nH]c(=O)c2ccccc12	35489903	ZWVINXQEESFECH-ZSOIEALJSA-N	258.281	1.439	50	40	CDGB	
CC/C(C)=N/NC(=O)COc1ccc(OC)cc1	5164362	SWLFQYQXHSYAAM-GXDHUFHOSA-N	250.298	1.976	50	40	CDGB	
CCn1cc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(C)c32)cn1	4625900	DYGHRBNXNZXGHP-LLVKDONJSA-N	270.296	1.153	50	40	CDGB	
O=C(CNc1ccccc1)N/N=C\c1ccc(O)c(O)c1	32923227	CWRUTGQUQZFVCX-MFOYZWKCSA-N	285.303	1.660	50	40	CDGB	
O=C(NNC1=NCCC1)c1cccc(Br)c1	3204028	AQGONJDPZDVWSU-UHFFFAOYSA-N	282.141	1.876	50	40	CDGB	
CN1CCC(=NNC(=O)CSc2ccccc2)CC1	408867652	JKKNDPMXRISWTL-UHFFFAOYSA-N	277.393	1.977	50	40	CDGB	
O=C/C(=C\N1CCOCC1)c1nc2ccccc2o1	33305615	VGBIFIKCRDUKGL-PKNBQFBNSA-N	258.277	1.700	50	40	CDGB	
COCc1n[nH]c2c1[C@H](c1cccc(O)c1)C(C#N)=C(N)O2	6239235	LHABOKUJUHWDNG-GFCCVEGCSA-N	298.302	1.480	50	40	CDGB	
C/[N+]([O-])=C1/C(=O)[C@@]2(C)CC[C@H]1[C@@]2(C)CBr	110633728	NJFGEVVMTPQGSP-XVANMARCSA-N	274.158	1.968	50	40	CDGB	
Cc1occc1-c1nnc2n1NC(N)=C(C#N)S2	20744779	QFTFKWLAMPDHGI-UHFFFAOYSA-N	260.282	1.147	50	40	CDGB	
C[C@H]1C[C@H](C)CN(c2nc(N)nc(CCl)n2)C1	20153881	CCGZROZJVOXULB-YUMQZZPRSA-N	255.753	1.675	50	40	CDGB	
O=C(NNC(=O)c1ccc(F)cc1F)c1ccco1	8355223	PMAJGUZGYGOVAQ-UHFFFAOYSA-N	266.203	1.633	50	40	CDGB	
Cc1cc(C)cc(NC(=O)C(=O)N/N=C/c2ccncc2)c1	408971314	IIVLVIIXCXQCBY-VCHYOVAHSA-N	296.330	1.787	50	40	CDGB	
Cn1cc(N2CCC[C@H](Br)C2=O)cn1	68592142	TUIXJLZBZLVTQX-QMMMGPOBSA-N	258.119	1.310	50	40	CDGB	in-vitro
C[C@H](Cl)C(=O)N1CCN(C(=O)c2ccccc2)CC1	13609425	CAWQKUIERQDPIV-NSHDSACASA-N	280.755	1.598	50	40	CDGB	
N#C/C(=C\c1ccc(C(=O)O)cc1)C(=O)N1CCOCC1	15013798	CCCBJVOCLRYTEF-UKTHLTGXSA-N	286.287	1.151	50	40	CDGB	
COc1ccc(/C=N/NC(N)=O)cc1Br	566041	RMPNIAPJQLZCGE-LFYBBSHMSA-N	272.102	1.460	50	40	CDGB	
COc1cc2nc(CCl)n(CC#N)c(=O)c2cc1OC	2643997	GYFIDNPFDJOVKL-UHFFFAOYSA-N	293.710	1.676	50	40	CDGB	
O=C(NNc1ncccn1)c1ccc2c(c1)CCC2	48433413	XPRPXLWDJBBYGF-UHFFFAOYSA-N	254.293	1.722	50	40	CDGB	
N#CC(C(=O)CSc1ncn[nH]1)=C1Nc2ccccc2N1	13125409	KBVCBJYRQCMIFV-UHFFFAOYSA-N	298.331	1.739	50	40	CDGB	
C[C@@H](N)C(=O)N/N=C/C1=Cc2ccccc2O[C@@H]1C	5025517	DRQQYOUYNALVMQ-OFNOFRFJSA-N	259.309	1.300	50	40	CDGB	
Cc1cc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2O)n[nH]1	38190486	VMTPHNGYTUPSMF-AWNIVKPZSA-N	289.251	1.096	50	40	CDGB	
Cc1ccc(CN[C@H]2CS(=O)(=O)C[C@H]2Cl)cc1	575420672	JAIMWYYZXPDSMI-NEPJUHHUSA-N	273.785	1.489	50	40	CDGB	
CC1=C(C#N)C(=O)NC(=O)/C1=C\Nc1ccc(O)cc1C	5739883	PPBXMXSHXFUCAL-GHXNOFRVSA-N	283.287	1.493	50	40	CDGB	
CC(=O)N/N=C\C(C)(C)C(C)(C)/C=N/NC(C)=O	17022049	NAWMPAXNYFWNTN-MFUUIURDSA-N	254.334	1.283	50	40	CDGB	
CC(C)NC(=O)C(=O)N/N=C/c1ccc(OC(C)C)cc1	5380922	GYDVWJPPRDSGID-CXUHLZMHSA-N	291.351	1.449	50	40	CDGB	
CCOc1ccc(/C=N/NC(=O)C(=O)NCC(C)C)cc1	5465000	OTDQZMNJPRQVSJ-LICLKQGHSA-N	291.351	1.308	50	40	CDGB	
CO[C@@H]1C[C@H](/C=C/C(=O)O)C[C@H](Br)[C@@H]1O	38337986	VRFPFKBQAGRUMI-FHLDGCOVSA-N	279.130	1.177	50	40	CDGB	
C/C(=N\NC(N)=O)[C@@]1(C)CC[C@@H](C(=O)O)C1(C)C	4701374	ZZTACNZCEKYVJI-NFBPBLGXSA-N	255.318	1.558	50	40	CDGB	
COc1ccc(OCC(=O)NN=C2CCN(C)CC2)cc1	59502743	PWXHKRJFAPNOGC-UHFFFAOYSA-N	291.351	1.272	50	40	CDGB	
COC(=O)C1=C(CCl)NC(=O)N[C@@H]1c1cccs1	57509214	MTYIIMZMBSOLLK-SECBINFHSA-N	286.740	1.768	50	40	CDGB	
O=C(CC(=O)N/N=C\c1ccncc1)NCc1ccccc1	59444843	YBRDUPPAXPWYQU-UNOMPAQXSA-N	296.330	1.238	50	40	CDGB	
Cc1nn(C)c(C)c1C(=O)NNc1ccc(F)cc1	12972267	JGBAUXDCIQGSCS-UHFFFAOYSA-N	262.288	1.933	50	40	CDGB	
O=C(COc1ccccc1F)NNC(=O)c1ccncc1	14084667	ASTJHOUOMMDOBT-UHFFFAOYSA-N	289.266	1.061	50	40	CDGB	
Cc1cc(C(=O)NNC(=O)c2ccccn2)c(C)o1	15835081	DJOMXZVQFBNYGC-UHFFFAOYSA-N	259.265	1.366	50	40	CDGB	
COc1cc2c(cc1/C=N/NC(=O)c1ccccn1)OCO2	409051958	OVZXRTHIKIYWTH-CAOOACKPSA-N	299.286	1.583	50	40	CDGB	
CCc1ccc(/C=N\NC(=O)c2cnccn2)cc1	30702597	CUXRIRXNPNHCDO-MFOYZWKCSA-N	254.293	1.803	50	40	CDGB	
COc1ccc(/C=N/NC(=O)CC(=O)NC(C)C)cc1	3057823	IRUDDHRJYGXNEP-OQLLNIDSSA-N	277.324	1.060	50	40	CDGB	
CCCC(=O)NNC(=O)COc1ccc(C)cc1	5857720	CTVZSKMIMIIAMG-UHFFFAOYSA-N	250.298	1.321	50	40	CDGB	
CC(=O)Oc1ccc(N2C(=O)C[C@@H](Cl)C2=O)cc1	100006847	NCOSMOMALPHEFV-SNVBAGLBSA-N	267.668	1.483	50	40	CDGB	
CCC[C@@H]1C(C#N)(C#N)C(C#N)=C(N)[C@@]1(C)C(C)=O	269258	IIIIOZNTOGBOQU-AAEUAGOBSA-N	256.309	1.782	50	40	CDGB	
O=S(=O)(O)c1ccc(CBr)cc1	1587305	DDSXIDHLKARTSS-UHFFFAOYSA-N	251.101	1.828	50	40	CDGB	
CC(=O)/C(C#N)=C1\NC(=O)[C@H](Cc2ccccc2)S1	100953711	RMLYAKOYOPUMML-SEVUAYLXSA-N	272.329	1.785	50	40	CDGB	
O=C(NNC(=O)c1cccs1)Nc1cccnc1	48395806	DHUMZXADMGELKE-UHFFFAOYSA-N	262.294	1.610	50	40	CDGB	
NC(=O)c1c[nH]nc1/N=N\N(CCCl)CCCl	104115513	ZFDNYVWDQMTPAS-PFONDFGASA-N	279.131	1.287	50	40	CDGB	
CCOC(=O)C(=O)C(C#N)=C1Nc2ccccc2N1	38163924	NELJHFLONLQDJQ-UHFFFAOYSA-N	257.249	1.391	50	40	CDGB	
Cc1cc(C(=O)N/N=C/c2ccc(O)c([N+](=O)[O-])c2)[nH]n1	18240541	QRSJHARKLDWUGW-AWNIVKPZSA-N	289.251	1.096	50	40	CDGB	
N#C/C(C(=O)CCl)=C1\NC(=O)c2ccccc2N1	100284071	SOEASRUCSGGRTM-DHZHZOJOSA-N	261.668	1.385	50	40	CDGB	
Cc1cc(C(=O)NNC(=O)CCc2ccco2)c(C)o1	23742683	DFLOMZWIZUEQEK-UHFFFAOYSA-N	276.292	1.883	50	40	CDGB	
CS(=O)(=O)O[C@@H]1CCCC[C@@H]1Br	4480730	YDSDLGSZVILDDE-NKWVEPMBSA-N	257.149	1.669	50	40	CDGB	
O=C(NNC(=O)[C@H]1C[C@@H]1c1ccccc1F)c1ccccn1	9950486	ARJRLWVCFOVONF-NEPJUHHUSA-N	299.305	1.785	50	40	CDGB	
COc1ccc(/C=N\NC(=O)c2ccncc2)cc1OC	31475181	HPXIKMBHOXLFOR-YVLHZVERSA-N	285.303	1.863	50	40	CDGB	
C[C@H](Br)C(=O)NC[C@H](O)c1ccc(F)cc1	95097924	ZGWOFTKYLQJRNC-XVKPBYJWSA-N	290.132	1.759	50	40	CDGB	
CC(=O)Nc1ccccc1C(=O)NNC(=O)c1ccncc1	255187184	BUHOGHYUTSRRSV-UHFFFAOYSA-N	298.302	1.115	50	40	CDGB	
O=S1(=O)C[C@@H](Cl)[C@@H](NCc2cccc(Cl)c2)C1	575419876	ACFVGPFLUXXIRN-MNOVXSKESA-N	294.203	1.834	50	40	CDGB	
C/C(=N\NC(N)=O)c1cc(C)ccc1[C@H](C)CC(=O)O	4266708	MWZAFLFBMXHRRK-PQDUMBNFSA-N	277.324	1.966	50	40	CDGB	
COc1cc(/C(C)=N/NC(=O)c2ccnn2C)ccc1O	5382148	DUXFFBCQWJLUPO-CXUHLZMHSA-N	288.307	1.288	50	40	CDGB	
O=C(NNC(=O)[C@H]1CCCC[C@H]1C(=O)O)c1ccccc1	487112	WTRNKGKTTLXOMT-NWDGAFQWSA-N	290.319	1.339	50	40	CDGB	
CC(=O)NNC(=O)c1ccc(Br)cc1	143115	MEFRKGJDHFTVEO-UHFFFAOYSA-N	257.087	1.230	50	40	CDGB	
O=C(NNS(=O)(=O)c1ccccc1)c1ccc(O)cc1	325219	IGVWGJKKVJSVBP-UHFFFAOYSA-N	292.316	1.016	50	40	CDGB	
CC1(C)CC(NC(=O)NCCCl)CC(C)(C)N1	1669337	HHZLNPBEMOKWCN-UHFFFAOYSA-N	261.797	1.834	50	40	CDGB	
O=C(CCl)O[C@H]1CCC[C@@H]1OC(=O)CCl	1677842	KZUQBWWDNQONFO-BQBZGAKWSA-N	255.097	1.472	50	40	CDGB	
CCC(O)(CC)C(=O)N/N=C1\C(=O)N(C)c2ccccc21	100776532	QDRBJLMYLMNUJA-VBKFSLOCSA-N	289.335	1.034	50	40	CDGB	
CC(C)=NNC(=O)CN(c1cccc(C)c1)S(C)(=O)=O	4502945	IVCVJVXZRYMMCZ-UHFFFAOYSA-N	297.380	1.273	50	40	CDGB	
O=C(N/N=C/[C@@H]1CC=CCC1)c1cc(O)c(O)c(O)c1	5749155	UPKRBTCSOWZTGT-KOLYXTFFSA-N	276.292	1.875	50	40	CDGB	
O=C/C(=C\Nn1cnnc1)c1nc2cc(Cl)ccc2o1	3037144	NSYBVNIPVOQVGY-XBXARRHUSA-N	289.682	1.856	50	40	CDGB	
COC(=O)c1cccc(NC(=O)NCCCl)c1	29064075	QPGJCDRHLJXGRK-UHFFFAOYSA-N	256.689	1.834	50	40	CDGB	
O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cccnc1	347942	JLHMACNUONSQON-NTUHNPAUSA-N	260.209	1.347	50	40	CDGB	
CC(=O)N/N=C/c1ccc(O[C@H](C)C(=O)O)cc1	580692	SENZMQYWYAVMSR-OREIZAMCSA-N	250.254	1.009	50	40	CDGB	
CCCOC(=O)[C@@H]1CCC(=O)N1C(=O)[C@H](C)Cl	1624942	XCKNUZTXKSSGQT-YUMQZZPRSA-N	261.705	1.085	50	40	CDGB	
CCC1=C(C(=O)OC)[C@H](c2ccncc2)C(C#N)=C(N)O1	4116542	BMMSCIYHAJPGQH-GFCCVEGCSA-N	285.303	1.726	50	40	CDGB	
O=C(O)c1ccccc1N1CCN(C(=O)CCl)CC1	8701837	UFHOREUURUDLBV-UHFFFAOYSA-N	282.727	1.272	50	40	CDGB	
COC(=O)/C(C#N)=C1/NC(=O)C[C@@H](c2ccccc2)[C@@H]1C#N	104309736	ROOZMSDNCRRZJK-NWKFZWBHSA-N	295.298	1.381	50	40	CDGB	
O=C(NN[C@@H]1/C(=N\O)[C@H]2CC[C@H]1C2)c1ccccc1	100964862	JSIOGDDMMPRBAU-PNAFTGJRSA-N	259.309	1.550	50	40	CDGB	
O=C(CCl)N(c1ccccc1)[C@@H]1CCS(=O)(=O)C1	3882584	KDRMKEHJVHITKA-LLVKDONJSA-N	287.768	1.446	50	40	CDGB	
CCC(=O)NNC(=O)COc1ccccc1Cl	5416878	GASWTVUFCHQKAW-UHFFFAOYSA-N	256.689	1.276	50	40	CDGB	
C=CCNC(=S)NNC(=O)COc1cc(C)cc(C)c1	6527775	HHDHIBCVXZWZEM-UHFFFAOYSA-N	293.392	1.364	50	40	CDGB	
CCOc1ccc(C(=O)NN)cc1Br	66056538	RIJVNRFRPITJKY-UHFFFAOYSA-N	259.103	1.451	50	40	CDGB	
O=C1OC[C@H](Br)C=C1Br	136946173	JDISJGGRGCJYPN-GSVOUGTGSA-N	255.893	1.586	50	40	CDGB	
O=C(N/N=C/c1ccc[nH]1)c1cncc(Br)c1	34056	LHGHAYQGJFVVFI-VIZOYTHASA-N	293.124	1.936	50	40	CDGB	
CN1CCN(NC(=O)[C@@H](Cl)c2ccccc2)CC1	5675069	RTULXCPQQDJPDE-LBPRGKRZSA-N	267.760	1.245	50	40	CDGB	
Cc1cc2c(c(=O)n1C)[C@@H](c1ccsc1)C(C#N)=C(N)O2	20086838	MMWNFRYSEBYIHQ-LBPRGKRZSA-N	299.355	1.973	50	40	CDGB	
COc1ccc(NC(C)=O)c(NC(=O)CCl)c1	818979	TWHJYPUDXLVXPB-UHFFFAOYSA-N	256.689	1.831	50	40	CDGB	
N#C[C@H](NNC(=O)Cc1ccccc1)c1ccc(O)cc1	1633705	MESZBNVENSIJMS-HNNXBMFYSA-N	281.315	1.820	50	40	CDGB	
NNC(=O)c1ccc(COc2ccccc2[N+](=O)[O-])o1	2578467	BOSLBNRNPJJULU-UHFFFAOYSA-N	277.236	1.370	50	40	CDGB	
Cc1ccccc1OCC(=O)NNC1=CC(=O)CCC1	408950777	HPAOONONVCCCLB-UHFFFAOYSA-N	274.320	1.632	50	40	CDGB	
CCc1ccc(NC(=S)NNC(=O)COC)cc1	6394745	GAVGKQZQNTYNND-UHFFFAOYSA-N	267.354	1.213	50	40	CDGB	
CCNC(=O)/C(C#N)=C/c1cc2c(cc1OC)OCO2	409197398	DOOIFVRIGINSJH-ONNFQVAWSA-N	274.276	1.467	50	40	CDGB	
COC(=O)c1cc(CBr)cc(C(=O)OC)n1	77284938	GXXFUVXRBZYXMZ-UHFFFAOYSA-N	288.097	1.550	50	40	CDGB	in-vitro
CCS(=O)(=O)[C@H](Cl)C(=O)c1ccc(N)cc1	96517795	LXBPFMAJTWMPOE-JTQLQIEISA-N	261.730	1.451	50	40	CDGB	
C/C(=N/NC(=O)c1ccnn1C)c1ccc([N+](=O)[O-])cc1	247322	WJTMMGRIXXQYDC-DHDCSXOGSA-N	287.279	1.482	50	40	CDGB	
CCN1CCC(=NNC(=O)[C@H](O)c2ccccc2)CC1	55074183	NRTUSTJIEWYTHL-CQSZACIVSA-N	275.352	1.308	50	40	CDGB	
CC1=NNC(=O)[C@@H]1CCC(=O)N/N=C(\C)c1cccs1	100686767	RDFFBFRACAWAJW-KXUVPBGPSA-N	292.364	1.490	50	40	CDGB	
Cc1cc2c(c(=O)n1C)[C@@H](c1ccncc1)C(C#N)=C(N)O2	2341783	PGIJUWGDHYXKAO-ZDUSSCGKSA-N	294.314	1.307	50	40	CDGB	
CCN(CC)CC(=O)N/N=C/c1ccc(NC(C)=O)cc1	4525842	FORYVBVZPOQHOK-MHWRWJLKSA-N	290.367	1.437	50	40	CDGB	
NNC(=O)[C@@H]1CCCN(Cc2ccc(Cl)cc2)C1	14628689	LMBDWMNZXDYEGW-LLVKDONJSA-N	267.760	1.542	50	40	CDGB	
CNC(=S)NNC(=O)Cc1ccc(Cl)c(Cl)c1	6734705	OLSUWVKUDSZYLW-UHFFFAOYSA-N	292.191	1.661	50	40	CDGB	
CN(C)C(=O)/C(C#N)=C\c1ccc(N2CCOCC2)o1	408848342	UCTFGPBOUWOSPW-LUAWRHEFSA-N	275.308	1.111	50	40	CDGB	
O=C(Cc1cccs1)N/N=C\c1ccc(O)c(O)c1	36267933	OHDHQWUPMSEMMI-ZSOIEALJSA-N	276.317	1.852	50	40	CDGB	
COC(=O)/C(C#N)=C1/O[C@@H](c2cccc(O)c2)CN1C	239563223	YLTRRVBAKIVLDN-GFCCVEGCSA-N	274.276	1.303	50	40	CDGB	
COc1ccccc1/C=N\NC(=O)c1cnccn1	13940108	FQKMNIMUGGIFAR-PXNMLYILSA-N	256.265	1.249	50	40	CDGB	
C/C(N)=C(\C#N)C(=O)COC(=O)c1ccc2ccccc2n1	104746254	DJLVXBIZQBUJIU-BENRWUELSA-N	295.298	1.717	50	40	CDGB	
COC(=O)[C@@H]1CC[C@@](C)(/C(C)=N/NC(N)=O)C1(C)C	4701377	XRDWRSBTFFBFNP-MZNRBSSJSA-N	269.345	1.646	50	40	CDGB	
CCOc1cc(/C=C(/C#N)C(N)=S)cc([N+](=O)[O-])c1O	408544337	VPRQHGLGFNRRFX-BAQGIRSFSA-N	293.304	1.892	50	40	CDGB	
COc1c(Br)c(C)nc(=O)n1CCCl	26949228	XBPLJKJANFOQPQ-UHFFFAOYSA-N	281.537	1.562	50	40	CDGB	
CC1=C/C(=N\NC(=O)[C@@H]2CCS(=O)(=O)C2)CC(C)(C)C1	95952902	UTPUMJVTSISFSH-UAKDJOGKSA-N	298.408	1.660	50	40	CDGB	
N#C/C(=C/c1ccc(Br)o1)C(=O)NC(N)=O	409249812	LQYHSBNFARVJCA-HYXAFXHYSA-N	284.069	1.144	50	40	CDGB	
COc1ccc(/C=N\NC(=O)c2ccccn2)cc1	33345725	DSHQVBSBEJSAJS-YBEGLDIGSA-N	255.277	1.854	50	40	CDGB	
CC(C)CC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O	36007879	KTEQZDFTRDLUHD-NTUHNPAUSA-N	265.269	1.797	50	40	CDGB	
Cc1ccc(Nc2nc(CC(=O)NN)cs2)cc1	223449285	GLTFIJXUQKRVGM-UHFFFAOYSA-N	262.338	1.728	50	40	CDGB	
Cc1ccc(-c2ncc(C(=O)NN)c(N3CCCC3)n2)cc1	223459493	XIBVIVDAYHAAHR-UHFFFAOYSA-N	297.362	1.656	50	40	CDGB	
CCS(=O)(=O)[C@H](Cl)[C@@H](O)c1cccc(N)c1	96518942	NBUBNQMSNWUQBI-UWVGGRQHSA-N	263.746	1.302	50	40	CDGB	
C[C@H](CC(=O)O)CC(=O)OC(=O)C[C@H](C)CC(=O)O	111858244	NTVLILWXLOBPJP-HTQZYQBOSA-N	274.269	1.058	50	40	CDGB	
C/C(CC(=O)NCc1ccco1)=N\NC(=O)c1ccco1	12629718	FXPSBDWRHAMUIN-MHWRWJLKSA-N	289.291	1.685	50	40	CDGB	
NNC(=O)Cn1cnc(-c2ccc(Br)cc2)c1	346197	UKDKHNACIYRQSN-UHFFFAOYSA-N	295.140	1.303	50	40	CDGB	
CC[C@@H](Br)C(=O)Nc1nnc(COC)s1	41181201	GSUFVUJLKRRYEV-RXMQYKEDSA-N	294.174	1.797	50	40	CDGB	
O/N=C1\[C@H]2[C@@H]3C[C@@H]4[C@H]2[C@@H]2[C@@H]1[C@@H]3[C@@H]4[C@@H]2Br	102875357	FLIVZDHPXLXDIL-DUDUHICYSA-N	254.127	1.968	50	40	CDGB	
NC(=O)N/N=C/c1ccc(-c2ccc(F)cc2[N+](=O)[O-])o1	6453346	BNGFMLBEPKFLQG-GIDUJCDVSA-N	292.226	1.996	50	40	CDGB	
C[C@@]1(c2ccccc2)C(C#N)=C(S)NC(=O)[C@H]1C#N	6621753	RZSQEPPLQLZMSM-YGRLFVJLSA-N	269.329	1.879	50	40	CDGB	
C=CCNC(=S)NNC(=O)COc1ccc(C)cc1	6788470	QAFPGKNRMZJZDP-UHFFFAOYSA-N	279.365	1.055	50	40	CDGB	
C[C@H]1[C@H](Br)[C@@H](Br)CS1(=O)=O	215929163	QFLJZRPVGIWQRX-YUPRTTJUSA-N	291.992	1.330	50	40	CDGB	
CCOC(=O)/C(C#N)=C\N1CCNc2ccccc21	31343131	BMVPZMMXQCAFDS-KHPPLWFESA-N	257.293	1.889	50	40	CDGB	
O=C(Cl)CCCN1C(=O)c2ccccc2S1(=O)=O	95470266	FSSDAXYXYSSBNJ-UHFFFAOYSA-N	287.724	1.377	50	40	CDGB	
O=C(N[C@@H](C(=O)O)[C@H](O)c1ccccc1)C(Cl)Cl	1679399	CGTZHLZMAVHUBS-HTQZYQBOSA-N	292.118	1.093	50	40	CDGB	
C/C(=N\NC(=O)c1cc(O)ccc1O)c1ccc(O)cc1	17009566	QHFUUZADIZRUTJ-CXUHLZMHSA-N	286.287	1.957	50	40	CDGB	
N#CCOc1ccccc1/C=N\NC(=O)c1ccncc1	4544684	FXFHDCVZRJKVLR-WQRHYEAKSA-N	280.287	1.748	50	40	CDGB	
COc1cccc(/C=N/NC(=O)C[n+]2ccccc2)c1	2705248	RLGIUXNKCCSMBP-LFIBNONCSA-O	270.312	1.133	50	40	CDGB	
O=C1C(Cl)=C(Cl)C(=O)N1CBr	2381656	GQMLTDXARRCATE-UHFFFAOYSA-N	258.886	1.397	50	40	CDGB	
CC1(C)[C@@H]2CC[C@@]1(C(=O)O)C(=O)[C@@H]2Br	26438448	MFSYVNIJMQZVPR-DGAHNEANSA-N	261.115	1.840	50	40	CDGB	
COc1cc(OC)c(OC)cc1/C=C(/C#N)C(=O)N(C)C	59334976	VQZKDBQBOIRDFX-WDZFZDKYSA-N	290.319	1.708	50	40	CDGB	
O=C(NNc1ncccn1)c1ccc(-c2cnco2)cc1	54710468	GOFFWBKJBHXLPL-UHFFFAOYSA-N	281.275	1.889	50	40	CDGB	
Cc1nc2ccccn2c1C(=O)NNC(=O)CC(C)C	7810197	MZWZQKXNMSAIHX-UHFFFAOYSA-N	274.324	1.450	50	40	CDGB	
C[C@H]1C[C@H]1C(=O)NNC(=O)COc1ccccc1Cl	17199724	RNQKCNPIVYFNLA-DTWKUNHWSA-N	282.727	1.522	50	40	CDGB	
N#CC1=C(N)NC([C-](C#N)C#N)=C(C#N)C12CCCCC2	61852397	FVXYEKYKFUWCDG-UHFFFAOYSA-N	277.311	1.633	50	40	CDGB	
CCn1cc(C(=O)N/N=C/c2ccc(F)s2)cn1	252508507	XOHYDEVFLJWYFX-AWNIVKPZSA-N	266.301	1.868	50	40	CDGB	
O=S1(=O)C=C(CBr)[C@@H](Br)C1	5290469	XJVYJSDYAILMIK-YFKPBYRVSA-N	289.976	1.457	50	40	CDGB	
CCCC(=O)NC(=S)NNC(=O)c1ccc(Cl)cc1	5456322	CZVFCGJFQKGLBQ-UHFFFAOYSA-N	299.783	1.776	50	40	CDGB	
O=C(NNC(=O)c1ccccc1O)NC1CCCCC1	5583688	GPEYTEQBPMUJKW-UHFFFAOYSA-N	277.324	1.669	50	40	CDGB	
COC(=O)[C@@H](Br)[C@H](O)c1ccccc1	1614504	BQQYOGGLSCGZIP-DTWKUNHWSA-N	259.099	1.657	50	40	CDGB	
C/C(CC(=O)NC(C)C)=N\NC(=O)c1cccc(C)c1O	4904418	SKHGVLMRSKVDGB-GZTJUZNOSA-N	291.351	1.721	50	40	CDGB	
CC1=CC(=O)OC(=O)/C1=N\Nc1ccc(N(C)C)cc1	104352626	JBOZRZFJHAFGPC-SSZFMOIBSA-N	273.292	1.550	50	40	CDGB	
CC1=NN(c2ccccc2)C(=O)/C1=C(/C)NNC(=O)C1CC1	103916747	SAGGMVOLTMYTQX-UVTDQMKNSA-N	298.346	1.714	50	40	CDGB	
O=C(N/N=C/c1ccccc1Cl)C(=O)NC1CCCC1	59515559	FNRANAFMHRTUQM-CXUHLZMHSA-N	293.754	1.849	50	40	CDGB	
CCc1noc(C)c1C(=O)NNC(=O)c1ccc(C)cc1	8237992	LCCSVFKWBMQVIL-UHFFFAOYSA-N	287.319	1.929	50	40	CDGB	
OB(O)c1cc(F)c(Br)cc1Br	307388425	ODEDYKQPEFYELP-UHFFFAOYSA-N	297.714	1.031	50	40	CDGB	
CC(=O)OC[Si](C)(C)O[Si](C)(C)COC(C)=O	195764891	WHUORYNHNAJAEF-UHFFFAOYSA-N	278.453	1.618	50	40	CDGB	
O/N=C1/[C@H]2[C@H]3C[C@@H]4[C@H]5[C@H]3[C@H]1[C@@H]([C@@H]42)[C@@H]5Br	195530582	FLIVZDHPXLXDIL-OCRPHLTJSA-N	254.127	1.968	50	40	CDGB	
COC(=O)C1=C(CCl)NC(=O)N[C@@H]1c1ccco1	96515884	BUJYKKPLLUBWKR-SECBINFHSA-N	270.672	1.299	50	40	CDGB	
CCc1c(OC)ccc(/C=N/NC(C)=O)c1OC	313725	URZZICKKJMDRCG-RIYZIHGNSA-N	250.298	1.736	50	40	CDGB	
O=C(N/N=C\c1ccccn1)[C@H]1COc2ccccc2O1	4898760	IEEDFLHSSWDALR-KDVQLTRESA-N	283.287	1.372	50	40	CDGB	
Cc1ccc(C(=O)N/N=C\c2ccc(O)c(O)c2)cn1	30742811	ZVXAVRMPEFBLRY-APSNUPSMSA-N	271.276	1.565	50	40	CDGB	
O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cnccn1	228558	VVRJCXDPEFMBRZ-VIZOYTHASA-N	271.236	1.149	50	40	CDGB	
N=C(CSS(=O)(=O)O)N[C@H]1C[C@@H]2CC[C@@H]1C2	100135606	MTXZZJCYHSYXTB-PRJMDXOYSA-N	264.372	1.278	50	40	CDGB	in-vitro
N#CC1=C(N)Nn2c(nnc2-c2ccc(F)cc2)S1	12323222	FJOPTHTUVNHTSW-UHFFFAOYSA-N	274.284	1.385	50	40	CDGB	
NC(=O)[C@H](NNC(=O)C1CCCCC1)c1ccccc1	26223861	JTSNVXUNBLGGHQ-CYBMUJFWSA-N	275.352	1.414	50	40	CDGB	
N#C/C(=C\c1ccccc1)c1nnc(Cn2cncn2)[nH]1	8671137	BLJJDDGVJXWCGE-WUXMJOGZSA-N	277.291	1.509	50	40	CDGB	
O=C(Br)c1ccc(Cn2cnnc2)cc1	70461763	QIIWVIYXRSUFJI-UHFFFAOYSA-N	266.098	1.862	50	40	CDGB	
CS(=O)(=O)[C@@H](Br)[C@@H](O)c1ccccc1F	96519035	JUFSMFYTJMNOLJ-DTWKUNHWSA-N	297.145	1.625	50	40	CDGB	
COc1cccc2c(SCC(=O)NN)cc(C)nc12	98087188	MWFAGQALCPICEC-UHFFFAOYSA-N	277.349	1.634	50	40	CDGB	
Br[C@@H]1[C@H]2[C@H]3C[C@@H]4[C@H]5[C@@H]3[C@@H]1[C@H]([C@@H]42)C51OCCO1	252511496	HILLUENWWQLNLX-SMLUKNQTSA-N	283.165	1.881	50	40	CDGB	
O=C(Cc1ccc(F)cc1F)NNC(=O)[C@@H]1CCCOC1	585140192	QZFVEWMCJMUPKD-SNVBAGLBSA-N	298.289	1.081	50	40	CDGB	
O=C(O)/C=C/C(=O)NNc1ccc(Br)cc1	1848221	AQMKYMJEBCUZIK-AATRIKPKSA-N	285.097	1.533	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)C[n+]2ccccc2)s1	1875655	PBFRTURKZHVAGY-NTEUORMPSA-O	260.342	1.494	50	40	CDGB	
Cc1cc(C(=O)NNC(=O)NC(C)(C)C)c(C)o1	3265229	DZOYGHKGSFWEKO-UHFFFAOYSA-N	253.302	1.639	50	40	CDGB	
C[C@H]1/C(=N\NC(N)=O)CC[C@]1(C(=O)O)c1ccccc1	4763990	OHKMLXFPLWZYAT-QSVLQIBGSA-N	275.308	1.463	50	40	CDGB	
CC(=O)N(CC1CCN(C(=O)CCl)CC1)C1CC1	79417165	NYHFVEPFLIDGEA-UHFFFAOYSA-N	272.776	1.475	50	40	CDGB	
O=C(COc1ccccc1)NN=C1C=CC(=NO)C=C1	255188226	JANOPYWKLGQNQP-UHFFFAOYSA-N	271.276	1.494	50	40	CDGB	
O=C(Cn1nnc(-c2ccccc2)n1)N/N=C\c1ccco1	13114048	VEHCWCWWNWZMNP-DHDCSXOGSA-N	296.290	1.083	50	40	CDGB	
COc1cc(OC)c(OC)cc1/C=C(/C#N)C(N)=O	16990250	HPKSRRZUHXFSSN-WTKPLQERSA-N	262.265	1.105	50	40	CDGB	
O=C1Nc2ccccc2/C1=N/NC(=O)[C@H]1C[C@H]2CC[C@@H]1C2	4438186	VLOVJSOEYOLNPY-UMNHJUIQSA-N	283.331	1.895	50	40	CDGB	
CC(=O)/C(C#N)=C1\NC(=O)[C@H](Cc2ccc(F)cc2)S1	100961060	JRFCSAZJRVWQNW-SEVUAYLXSA-N	290.319	1.924	50	40	CDGB	
Cn1cc(/C=C(\C#N)C(=O)Nc2nnc[nH]2)c2ccccc21	11692809	OMIHDHNMQNSRIS-UXBLZVDNSA-N	292.302	1.842	50	40	CDGB	
COc1ccc(/C=N/NC(=O)CNc2ccccc2)c(O)c1	2744343	JAEBQKQKXVTEBJ-VCHYOVAHSA-N	299.330	1.963	50	40	CDGB	
Cc1occc1C(=O)NNC(=O)[C@@H]1CC1(Cl)Cl	25465300	HIXIYHLISCGYBP-ZETCQYMHSA-N	277.107	1.543	50	40	CDGB	
Cc1ccc(S(=O)(=O)NNC(=O)C(C)C)c(C)c1	10214560	MJTGOICVGRXMTF-UHFFFAOYSA-N	270.354	1.269	50	40	CDGB	
C[C@H]1C[C@@H]1C(=O)NNC(=O)c1cccc2cccnc12	95957204	OIHSSCCYNPDWJP-CABZTGNLSA-N	269.304	1.652	50	40	CDGB	
N#C/C(=C\c1ccc(I)o1)C(N)=O	408727356	RLSGODQHDXOEPG-HWKANZROSA-N	288.044	1.276	50	40	CDGB	
O=C(N/N=C\c1sc(=O)[nH]c1Cl)c1ccccc1	16476743	RMEFYNRMAHLNDA-MLPAPPSSSA-N	281.724	1.854	50	40	CDGB	
C[N+](C)(C)C[C@H](Br)CBr	3164412	WQSFCQGMDHMMKW-ZCFIWIBFSA-N	259.993	1.851	50	40	CDGB	
C[C@@H](Cl)C(=O)NC[C@@H]1CCN(CC(F)(F)F)C1	37648582	VYUZQWVKFHJTGT-SFYZADRCSA-N	272.698	1.614	50	40	CDGB	
N#C/C(=C\c1coc2ccccc2c1=O)C(N)=S	1385125	JZJRRGVCXFMYBA-VMPITWQZSA-N	256.286	1.986	50	40	CDGB	
CC(C)COc1ccc(-c2cc(C(=O)NN)[nH]n2)cc1	8972713	CVQOAPHKFXRXIH-UHFFFAOYSA-N	274.324	1.715	50	40	CDGB	
CCNC(=S)NNC(=O)c1cccc(Cl)c1	5795367	DISAKKULKQQGJV-UHFFFAOYSA-N	257.746	1.469	50	40	CDGB	
Cc1nc(C2(NC(=O)CCl)CCCCC2)no1	68583534	HGVKENVGEJUPIY-UHFFFAOYSA-N	257.721	1.892	50	40	CDGB	in-vitro
COc1ccc(C(=O)/C=C/NNC(=O)c2cccnc2)cc1	3058760	PXCQIWVIBGXADC-CSKARUKUSA-N	297.314	1.721	50	40	CDGB	
CN1CC[C@@](O)(c2ccccc2)[C@H](Br)C1	5551286	JJIYZHKIFNMGQI-VXGBXAGGSA-N	270.170	1.973	50	40	CDGB	
CCc1ccc(NC(=O)CCNC(=O)CCl)cc1	8733144	JMJCATKQDFTGBA-UHFFFAOYSA-N	268.744	1.933	50	40	CDGB	
NC(=O)N/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1	503779	QPBYTSBRGJVYOS-VGOFMYFVSA-N	274.236	1.857	50	40	CDGB	
C=C(C)C(=O)NCC(=O)Oc1ccc([N+](=O)[O-])cc1	1873961	NKJYUQRWRBEJEB-UHFFFAOYSA-N	264.237	1.193	50	40	CDGB	
COCC(=O)NNC(=S)Nc1ccc(C)c(C)c1	6401076	GBUARBCUDIFVMG-UHFFFAOYSA-N	267.354	1.267	50	40	CDGB	
CC(=O)N1CC[C@@H](CI)C1	79436826	DWHNYLXNUKHPIX-ZETCQYMHSA-N	253.083	1.290	50	40	CDGB	
COc1ccc2c(c1)[C@@H](C)CC(C)(C)N2CC(=O)NN	223828669	FSJWTAOFUBEJIS-JTQLQIEISA-N	277.368	1.777	50	40	CDGB	
O=C1C[C@H]2CC[C@@H](I)[C@@H]2N1	95887496	XGDVTFSPDUYSFT-WYDQCIBASA-N	251.067	1.089	50	40	CDGB	
N#CNc1ccc(S(=O)(=O)CCl)cc1[N+](=O)[O-]	255189494	QFJAOIDYWRPDRB-UHFFFAOYSA-N	275.673	1.458	50	40	CDGB	
O=C1c2ccccc2C(=O)N1C/C(CCl)=N/O	862799	RTLHSJHZHHCQKG-NTUHNPAUSA-N	252.657	1.352	50	40	CDGB	
Cc1ccccc1NC(=O)CCNC(=O)CCl	8733124	LHXGWHYWJQYIFD-UHFFFAOYSA-N	254.717	1.679	50	40	CDGB	
N#CC1=C(N)n2ncnc2N[C@H]1c1ccccc1F	18199171	QZVAFNRWDXVUDN-JTQLQIEISA-N	256.244	1.235	50	40	CDGB	
COc1ccccc1NC(=O)C(=O)N/N=C/c1cccnc1	5515146	DYFOOQXHXGJKSF-LICLKQGHSA-N	298.302	1.179	50	40	CDGB	
Cc1cccc(NC(=O)CCNC(=O)CCl)c1	8733102	LOPGILPEMYCPGZ-UHFFFAOYSA-N	254.717	1.679	50	40	CDGB	
N#Cc1ccc(OCC(=O)N/N=C/c2ccco2)cc1	3267000	MTKKPDHHAOANNH-CXUHLZMHSA-N	269.260	1.680	50	40	CDGB	
Cc1ccc(C(=O)NN[C@H](C(N)=O)c2ccccc2)cc1	26223442	UJSCJGPMIXMRQU-AWEZNQCLSA-N	283.331	1.456	50	40	CDGB	
C/C=C(C)\C=N/NC(=O)C(=O)N/N=C\C(C)=C\C	104378275	SZKAQMJZPFCRES-JIKUKIBASA-N	250.302	1.123	50	40	CDGB	
O=C(Cn1nnc(-c2ccccc2)n1)NN=C1CCCC1	5119670	UMJLGIQTPJVZGK-UHFFFAOYSA-N	284.323	1.386	50	40	CDGB	
O=C(N/N=C/c1cccc(O)c1O)C1[C@H]2CCCC[C@@H]12	18106269	BRFSDZPVUKJWDB-IZUXCDMDSA-N	274.320	1.984	50	40	CDGB	
Cc1ccc([C@@H]2Nc3ncnn3C(N)=C2C#N)cc1C	18199241	HXRHSMZNTCBTMT-LBPRGKRZSA-N	266.308	1.713	50	40	CDGB	
NNC(=O)c1nc(-c2cccc3ccccc23)no1	78404311	PRXRGKDRFNIECD-UHFFFAOYSA-N	254.249	1.493	50	40	CDGB	
COc1ccc2c(c1)N[C@@]1(C=C(C)OC(N)=C1C#N)O2	40546466	YPJSTMJVVHVHDT-AWEZNQCLSA-N	271.276	1.824	50	40	CDGB	
COc1cc(Br)cc(/C=C(\C#N)C(N)=O)c1O	442011	HOZXPOMPGKSNHD-FARCUNLSSA-N	297.108	1.556	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)C(=O)NCc2ccccn2)cc1	59515473	YUEUHJVLQKETRM-VXLYETTFSA-N	296.330	1.157	50	40	CDGB	
Cc1cc(/C=C(/C#N)C(=O)NC(N)=O)c(C)n1C(C)(C)C	409238949	XLSPACBAXGVIOD-GHXNOFRVSA-N	288.351	1.962	50	40	CDGB	
CC(C)(CC(=O)O)CC(=O)NNC(=O)c1ccccc1	16482237	KTWRATKPQYJDNH-UHFFFAOYSA-N	278.308	1.339	50	40	CDGB	
C/C(=N\NC(=O)c1cc(O)ccc1O)c1cccc(N)c1	17009426	CCJNXYNQODROMV-RQZCQDPDSA-N	285.303	1.834	50	40	CDGB	
CC[C@H](C)NC(=O)C(=O)N/N=C/c1ccccc1F	408969320	LRRFBLIKTSBJKN-HVIDBACLSA-N	265.288	1.191	50	40	CDGB	
CC(=O)N(C[C@H]1CCCN1C(=O)CCl)C1CC1	79417121	XCDMQILBJRUNJT-LLVKDONJSA-N	258.749	1.227	50	40	CDGB	
O=C(O)/C=C\C(=O)NNc1nc2ccccc2s1	104240638	JTTHVPUTYNKGLC-WAYWQWQTSA-N	263.278	1.380	50	40	CDGB	
O=C(NNc1ccc([N+](=O)[O-])c2nonc12)c1ccccc1	22589883	METLIOYYMIPIQI-UHFFFAOYSA-N	299.246	1.888	50	40	CDGB	
O=C(CSc1ccccn1)N/N=C/c1ccco1	195894	QETKBRPFGJRWPX-RIYZIHGNSA-N	261.306	1.917	50	40	CDGB	
CC(=O)NNC(=O)Nc1ccc(N(C)C)cc1C	96013187	VYEYABBRUQDXJR-UHFFFAOYSA-N	250.302	1.234	50	40	CDGB	
N#CCC(=O)N/N=C(\CC(=O)C(F)(F)F)c1ccco1	4060637	YZPSADHVTNKNSD-FRKPEAEDSA-N	287.197	1.535	50	40	CDGB	
CCCc1ccc(S(=O)(=O)NNC(=O)C(C)C)cc1	14019974	XEPMFXGNYUXWJU-UHFFFAOYSA-N	284.381	1.605	50	40	CDGB	
Cc1nnc(NC(=O)[C@H](C)Br)s1	4736588	NFWBHFQTVSOEAT-VKHMYHEASA-N	250.121	1.568	50	40	CDGB	
N#C/C(=C\c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1)C(N)=O	35188788	SQQZMOUWAVPXHH-VMPITWQZSA-N	299.242	1.953	50	40	CDGB	
COC(=O)CCC[C@@H](Br)C(=O)OC	34253750	VAZLZAZKDUNZKF-ZCFIWIBFSA-N	253.092	1.266	50	40	CDGB	
CCS(=O)(=O)[C@H](Cl)[C@H](O)c1ccc(N)cc1	96518928	QQHHCROJCCIDFV-ZJUUUORDSA-N	263.746	1.302	50	40	CDGB	
C[C@H](Br)C(=O)NNc1ccccc1[N+](=O)[O-]	5353999	PDPVTOKGXNHAFP-LURJTMIESA-N	288.101	1.821	50	40	CDGB	
C[C@H](Cl)C(=O)NCc1n[nH]c(=O)c2ccccc12	5313237	UZQYYBVQBLLEJZ-ZETCQYMHSA-N	265.700	1.167	50	40	CDGB	
NS(=O)(=O)c1ccc(NC(=O)C(Cl)Cl)cc1	340535	UEGICUOGZBRNCB-UHFFFAOYSA-N	283.136	1.076	50	40	CDGB	
CN1CCN(/C=C(\C#N)S(=O)(=O)c2ccccc2)CC1	20590748	XDTXIXRWOMLAIP-WYMLVPIESA-N	291.376	1.073	50	40	CDGB	
Cc1cc(OCC(=O)NN)cc(C)c1Br	2561640	HFWHVMHNGOTJMP-UHFFFAOYSA-N	273.130	1.435	50	40	CDGB	
CC(=O)NNC(=O)CCCc1nc(-c2cccs2)no1	46573519	XYWPUZHXLTUVRQ-UHFFFAOYSA-N	294.336	1.288	50	40	CDGB	
CCOC(=O)N1CCC(NC(=O)[C@@H](C)Cl)CC1	19429306	LUCWIXIGXAKJCL-MRVPVSSYSA-N	262.737	1.351	50	40	CDGB	
CCNC(=O)NNC(=O)c1cc2cccc(OC)c2o1	68451542	PIWYPDSWTQKPKO-UHFFFAOYSA-N	277.280	1.405	50	40	CDGB	
CCOc1cc(/C=C(\C#N)C(N)=O)ccc1OCC#N	113855481	XSUHCDPAFPGTAX-YRNVUSSQSA-N	271.276	1.380	50	40	CDGB	
CN(Cc1cccc2c1OCCO2)C(=O)CCl	79421425	DJTYTHZMQHHUPQ-UHFFFAOYSA-N	255.701	1.655	50	40	CDGB	
COc1ccc(-c2ncc(C(=O)NN)c(C)n2)cc1	223454795	XQVINTSKVKMZBX-UHFFFAOYSA-N	258.281	1.064	50	40	CDGB	
CS(=O)(=O)[C@@H](Cl)C(=O)c1ccc(F)cc1	96517766	BXRUQLJOENASPG-SECBINFHSA-N	250.678	1.618	50	40	CDGB	
C=CCNC(=S)NNC(=O)[C@@H](C)Oc1ccccc1C	6789829	AYMCSXGIYKGAHY-LLVKDONJSA-N	293.392	1.444	50	40	CDGB	
COc1cc(OC)c(OC)cc1/C=N/NC(=O)C1CC1	2780124	HTMUTBZYOJXUHL-OVCLIPMQSA-N	278.308	1.573	50	40	CDGB	
CC(C)(C)Oc1ccc(CC(=O)NNC(N)=S)cc1	20134147	RKZIPHAMUJSUTP-UHFFFAOYSA-N	281.381	1.271	50	40	CDGB	
Cc1nc(Cc2ccc(Cl)cc2)ncc1C(=O)NN	223457485	RYDQLJQYDYYAAK-UHFFFAOYSA-N	276.727	1.633	50	40	CDGB	
O=C(NN1CCOCC1)[C@H](Cl)c1ccccc1	5901865	ZLFDHKOZAGSKJJ-LLVKDONJSA-N	254.717	1.330	50	40	CDGB	
COc1ccc2c(c1)/C(=N\NC(=O)c1cccnc1)C(=O)N2	17086238	DXNNULDPIFKWPX-UHFFFAOYSA-N	296.286	1.176	50	40	CDGB	
COc1cccc(/C=C(\C#N)C(=O)NC[C@H]2CCCO2)c1	6209740	KMUSGAGKJJLCFJ-XETPBLJFSA-N	286.331	1.897	50	40	CDGB	
Cc1ccc(NC(=O)CCNC(=O)CCl)cc1	8733082	XAMITUABSVNXHB-UHFFFAOYSA-N	254.717	1.679	50	40	CDGB	
N#CCOc1ccccc1/C=N/NC(=O)c1ccncc1	23382890	FXFHDCVZRJKVLR-WOJGMQOQSA-N	280.287	1.748	50	40	CDGB	
O=C(NNC(=S)NC[C@@H]1CCCO1)Nc1ccccc1	9189548	BMLUQGZGKXEZNG-NSHDSACASA-N	294.380	1.366	50	40	CDGB	
CCC(=O)NNC(=S)NC(=O)c1ccc(C)cc1	2064450	GKYNLZVSQJCXEC-UHFFFAOYSA-N	265.338	1.041	50	40	CDGB	
Cc1ccsc1C(=O)NNC(=O)CCCC(=O)O	2110918	QEKWQNKMDQYGKL-UHFFFAOYSA-N	270.310	1.072	50	40	CDGB	
Cc1nc(C2(c3ccccc3)CC2)ncc1C(=O)NN	226104716	SIVIMWNXJVILKJ-UHFFFAOYSA-N	268.320	1.468	50	40	CDGB	
CCCn1cc(-c2cc(=O)[nH]c(CCl)n2)cn1	96525774	XOSUJIVSUXNIBS-UHFFFAOYSA-N	252.705	1.782	50	40	CDGB	
CSc1ncccc1C(=O)O/N=C(\N)CCl	4289120	YQRICNFHGXHCRW-UHFFFAOYSA-N	259.718	1.471	50	40	CDGB	
CC(=O)NNC(=S)c1nc2ccccc2nc1C	16265128	CNHOHUIJOVTTCP-UHFFFAOYSA-N	260.322	1.254	50	40	CDGB	
CCOC(=O)/C(C#N)=C(/S)NNC(=O)c1ccccc1	16681974	HUFAUPRTBCIAFK-ZRDIBKRKSA-N	291.332	1.149	50	40	CDGB	
CC(C)NC(=O)/C(C#N)=C\c1ccc(C(=O)O)cc1	4506789	ZCFRRWCBBHHPIU-GHXNOFRVSA-N	258.277	1.816	50	40	CDGB	
Cc1ccc(N2C(=O)[C@@H](C)S/C2=C(\C#N)C(N)=O)cc1	13811279	PEWGTCOCZXPYAE-OFVMIXNHSA-N	287.344	1.684	50	40	CDGB	
Cc1ccc(S(=O)(=O)N2C[C@]2(C)CCl)cc1	4190327	WEBFWKRVIFRTOY-AMGKYWFPSA-N	259.758	1.997	50	40	CDGB	
Cc1nc(C(F)(F)F)ccc1C(=O)NNC(=O)C1CC1	24555032	WRAPTWXQTHTOME-UHFFFAOYSA-N	287.241	1.580	50	40	CDGB	
O=C(N/N=C\c1ccco1)[C@@H]1CC(=O)N(c2ccccc2)C1	6890006	OYNCGJBHRQUBMO-HJPCULJESA-N	297.314	1.783	50	40	CDGB	
C/[N+]([O-])=C1\C(=O)[C@@]2(C)CC[C@H]1[C@@]2(C)CBr	100746465	NJFGEVVMTPQGSP-QEHSBSOGSA-N	274.158	1.968	50	40	CDGB	
O=C(NNC1=C(C(=O)C(F)(F)F)CCC1)c1ccccn1	4461828	NTXXOSZVHZIJHL-UHFFFAOYSA-N	299.252	1.885	50	40	CDGB	
Cc1c(C(=O)NN=C2CCN(C)CC2)cccc1[N+](=O)[O-]	408829514	JYLLCYLMCOULHG-UHFFFAOYSA-N	290.323	1.715	50	40	CDGB	
N#C/C(=C\c1ccc(OCC(=O)N2CCCC2)cc1)C(N)=O	409173187	HHCMHKKCDGFDBO-UKTHLTGXSA-N	299.330	1.080	50	40	CDGB	
O=C(Cl)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1	11895347	MNKMVTYIWZGYED-MRVPVSSYSA-N	293.797	1.914	50	40	CDGB	
Cc1c(O)n[nH]c1C(=O)N/N=C/c1ccccc1Cl	6420468	CLGWCJWHMFRLLD-MKMNVTDBSA-N	278.699	1.841	50	40	CDGB	
O=C(NCCc1ccccc1)C(=O)N/N=C/c1ccco1	5603029	FWCWAMOFLGYDMF-GZTJUZNOSA-N	285.303	1.089	50	40	CDGB	
O=C(Nc1ccccc1)N[C@H]1CS(=O)(=O)C[C@H]1Cl	4831955	WDOATTIPRJSJMN-ZJUUUORDSA-N	288.756	1.213	50	40	CDGB	
CSCSC[C@@H](CO)NC(=O)C(Cl)Cl	1757746	RWOBECWSTZIOMF-RXMQYKEDSA-N	278.226	1.321	50	40	CDGB	
O=C(COc1ccccc1)NNC(=O)c1ccco1	585483	LWTIOVQZTDDLRS-UHFFFAOYSA-N	260.249	1.120	50	40	CDGB	
Cc1nnnn1[C@H]1CCCC[C@H]1I	1712378	COCIVPMROVAMHC-SFYZADRCSA-N	292.124	1.900	50	40	CDGB	
Cc1cc(C)cc(NC(=O)C(=O)N/N=C/c2ccco2)c1	6796609	ODVIGBPICZBYLK-CXUHLZMHSA-N	285.303	1.985	50	40	CDGB	
CC(C)C(=O)NNC(=O)c1ccccc1Br	11638429	ZMPKSNJFHSJQDC-UHFFFAOYSA-N	285.141	1.866	50	40	CDGB	
N#C/C(C(=O)N1CCCCC1)=C1/C(=O)Nc2ccccc21	12377187	KZJMQPDUBIICOY-OWBHPGMISA-N	281.315	1.928	50	40	CDGB	
COc1ccc(CNC(=O)NNc2cnccn2)cc1	12951868	XCJPNJZVNIOELJ-UHFFFAOYSA-N	273.296	1.312	50	40	CDGB	
C[C@H]1S/C(=C(\C#N)C(N)=O)N(c2ccc(F)cc2)C1=O	4295196	UYYZZOWTSDZWIV-VWOVKODVSA-N	291.307	1.514	50	40	CDGB	
O=C(NNC(=S)N[C@@H]1C[C@H]2CC[C@H]1C2)C1CC1	110514977	XQUROYHWSMXHQH-UJNFCWOMSA-N	253.371	1.080	50	40	CDGB	
O=C(Cc1ccccc1)NNC(=O)Cc1ccccc1F	16595333	ABAPJSWCMYLTLY-UHFFFAOYSA-N	286.306	1.758	50	40	CDGB	
CC(=O)N1CCC[C@H]1CI	79436818	FQWFOHPCOJNRHA-ZETCQYMHSA-N	253.083	1.432	50	40	CDGB	
CC(=O)Nc1cccc(C(=O)N/N=C/c2cccnc2)c1	254062	YUBUBZFCUPJTRT-LICLKQGHSA-N	282.303	1.804	50	40	CDGB	
COc1ccccc1C(=O)N/N=C/c1ccc(O)c(O)c1	5527562	URKBDFSJMYBDBB-CXUHLZMHSA-N	286.287	1.870	50	40	CDGB	
O=C(NN/C=C1\OC(=O)c2ccccc21)c1ccccc1O	100456493	SJIFQUPVKZMBFK-ZROIWOOFSA-N	296.282	1.796	50	40	CDGB	
COC(=O)c1nc(-c2ccccc2)oc1NNC(=O)CF	32624781	KFSUWQJQMUDEEV-UHFFFAOYSA-N	293.254	1.541	50	40	CDGB	
O=C(CCCO)NN=Cc1cccc(Br)c1	12428627	XPGIOUNXPJODRB-UHFFFAOYSA-N	285.141	1.672	50	40	CDGB	
O=C(CBr)N1C(=O)OC[C@H]1Cc1ccccc1	34194699	VHZQCCUDZHVFMO-SNVBAGLBSA-N	298.136	1.971	50	40	CDGB	
C[C@H](NC(=O)c1ccccc1)C(=O)N/N=C/c1ccco1	1948562	ZAGBWNMGCNYTIF-YAFRSCOQSA-N	285.303	1.548	50	40	CDGB	
CNC(=O)/C(C#N)=C\c1ccc(N2CCOCC2)c(F)c1	66255852	FJKQYDJEPNIEFA-WQLSENKSSA-N	289.310	1.315	50	40	CDGB	
O=C(N/N=C/c1ccccn1)c1ccc2[nH]cnc2c1	13635463	SQDVFSFKGKUNRM-QGMBQPNBSA-N	265.276	1.722	50	40	CDGB	
O=C(CN1Cc2ccccc2C1)N/N=C/c1cccnc1	409195786	QKSZBZVMLOWWGT-GIJQJNRQSA-N	280.331	1.548	50	40	CDGB	
CC1(C)[C@]2(C)CC[C@]1(C(=O)NN)[C@H]2Br	225602888	GLDSHPDDCUQVRD-WQGWLQIFSA-N	261.163	1.566	50	40	CDGB	
COc1ccccc1/C=C\C=N\NC(=O)C[n+]1ccccc1	5880541	OONTWLBIHHYWMP-FDIAFPHDSA-O	296.350	1.798	50	40	CDGB	
CS(=O)(=O)N1C[C@H](CCl)c2ccc([N+](=O)[O-])cc21	1648079	KQFWWSNHFKWFQO-ZETCQYMHSA-N	290.728	1.697	50	40	CDGB	
CCOC(=O)[C@@]1(CCOC(C)=O)CCCC[C@@]1(O)C#N	100333907	DDYXIJSBNQFUKN-UONOGXRCSA-N	283.324	1.318	50	40	CDGB	
C[C@@H](O)C(=O)N/N=C/c1cccc(Br)c1	59515354	QHWKRBAALHCQMB-LFKKQGMHSA-N	271.114	1.280	50	40	CDGB	
Cc1cc2c(c(=O)n1C)[C@@H](C(C)C)C(C#N)=C(N)O2	2228442	MMLJFZATUQDERF-NSHDSACASA-N	259.309	1.520	50	40	CDGB	
COc1c([N+](=O)[O-])cc(C(=O)Cl)cc1[N+](=O)[O-]	26508452	MZPRBGGLYFXRDS-UHFFFAOYSA-N	260.589	1.891	50	40	CDGB	
CC(C)[C@H](N)C(=O)NC1CCC(Br)CC1	79391940	MYQNBDKNBRWLGZ-RTBKNWGFSA-N	277.206	1.792	50	40	CDGB	
O=C(N/N=c1/c(=O)c2cccc3cccc1c32)C1CC1	5164136	LWBVTEJSPVBJGS-SAPNQHFASA-N	264.284	1.571	50	40	CDGB	
Cc1nccn1CC(=O)NN=Cc1ccccc1Cl	2209769	XZGCHWTUKSSZIP-UHFFFAOYSA-N	276.727	1.995	50	40	CDGB	
COc1ccccc1C(=O)NNC(=O)Cc1cccs1	195326	VIRFZTVPWVZYTO-UHFFFAOYSA-N	290.344	1.760	50	40	CDGB	
CCOc1cccc(C(=O)NNC(=O)c2ccncc2)c1	569085	GPRYEYXKKNXYAF-UHFFFAOYSA-N	285.303	1.555	50	40	CDGB	
O=C(NCCCl)NNC(=O)c1ccc(Cl)cc1	3204523	IYDZNCHFBUNWHI-UHFFFAOYSA-N	276.123	1.523	50	40	CDGB	
COc1ccnc(NNC(=O)[C@H]2C[C@H]3CC[C@H]2C3)n1	107331400	ZNKAQWHEXSIJNP-GUBZILKMSA-N	262.313	1.365	50	40	CDGB	
O=C1C(Br)=CN=C[C@@H]1Br	100023472	UNRVNAXWYRMETC-VKHMYHEASA-N	252.893	1.640	50	40	CDGB	
C[C@@]1(C(=O)NNC(=O)C2CCCC2)CC1(Cl)Cl	44915055	XEGSUSSWQHWDBR-JTQLQIEISA-N	279.167	1.908	50	40	CDGB	
COc1cc2c(cc1OC)C(=O)N(CC#N)[C@@H](CCl)N2	62720724	JSAXFTROQXSPPS-LBPRGKRZSA-N	295.726	1.660	50	40	CDGB	
Cc1cccc(C(=O)NNc2ncnc3c2cnn3C)c1	13496865	PVOVJQHJYLRMDB-UHFFFAOYSA-N	282.307	1.429	50	40	CDGB	
CCOC(=O)c1[nH]c(NC(=O)CCl)c(C#N)c1C	4113379	AJKCTWQPJNJWMX-UHFFFAOYSA-N	269.688	1.549	50	40	CDGB	
O=C(NNC(=S)NC1CCCCC1)c1ccccc1O	13637623	NHZMQFWVJGDOCV-UHFFFAOYSA-N	293.392	1.834	50	40	CDGB	
CCC(=O)NNC(=S)Nc1ccc(CC)cc1	6394732	YEGGDOYZXQYCOR-UHFFFAOYSA-N	251.355	1.977	50	40	CDGB	
CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=C(/C#N)C(=O)N(C)C	408854949	BLIWIPHDKWBCMN-FWLQQBITSA-N	296.330	1.563	50	40	CDGB	
O=C(CBr)NC[C@@H](O)c1ccccc1	41723347	JBYKLLBRULWGLH-SECBINFHSA-N	258.115	1.231	50	40	CDGB	
O=C(Cn1cncn1)N/N=C/c1ccc(Cl)cc1	547516	LRBDXCQRHLIEOO-LHHJGKSTSA-N	263.688	1.082	50	40	CDGB	
CC(=O)N/N=C/c1ccc(N2CCOCC2)s1	7946670	GVKPAWUEPZHMBI-XYOKQWHBSA-N	253.327	1.055	50	40	CDGB	
CCCCCC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1Cl	8992389	ZAWCOMDWKMALGL-RKDXNWHRSA-N	267.778	1.087	50	40	CDGB	
Cc1ccc(/C=C(\C#N)c2nc(N)nc(N(C)C)n2)o1	12601835	PCVCFUQXKRFBMR-RMKNXTFCSA-N	270.296	1.485	50	40	CDGB	
Cc1ccc(SCC(=O)NNC(=O)c2cc[nH]n2)cc1	44976360	MRTDYMUVKSBRRH-UHFFFAOYSA-N	290.348	1.271	50	40	CDGB	
COC(=O)CN(C)[P@]1(=O)NCc2ccccc2N1	59662319	KQFPCQNMMMXPGH-SFHVURJKSA-N	269.241	1.415	50	40	CDGB	
Cn1nnc([C@H](Br)CBr)n1	2322698	HRNHJZASWUKFFQ-GSVOUGTGSA-N	269.928	1.041	50	40	CDGB	
CCN1C(=O)/C(=N\NC(=O)c2cc(C)n[nH]2)c2ccccc21	13943732	ZSUUOKVCSACRFS-AQTBWJFISA-N	297.318	1.219	50	40	CDGB	
COCCNC(=O)/C(C#N)=C/c1ccc(C)c(OC)c1	408808694	NACJRWISYQTLBZ-MDWZMJQESA-N	274.320	1.673	50	40	CDGB	
CC(C)(O)C(=O)N/N=C(/c1ccccc1)C(F)(F)F	32578411	BIQUWMSECVYVKW-SXGWCWSVSA-N	274.242	1.840	50	40	CDGB	
CC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1N(C)C	408999671	XHOFNJQXCDEKKA-KPKJPENVSA-N	250.258	1.131	50	40	CDGB	
O=C(NN=Cc1ccc(O)c(O)c1)c1ccc2nc[nH]c2c1	245242007	WJKHUALDDDALPT-UHFFFAOYSA-N	296.286	1.738	50	40	CDGB	
CC(C)c1ccc(/C=N/NC(=O)Cc2nonc2N)cc1	5384676	LXEHABWDHSVNLQ-LZYBPNLTSA-N	287.323	1.468	50	40	CDGB	
NS(=O)(=O)c1ccc(NC(=O)OCCCl)cc1	2026849	KRQXZWQWTLZTDO-UHFFFAOYSA-N	278.717	1.121	50	40	CDGB	
Cc1nc[nH]c1C(=O)NNC(=S)Nc1ccccc1	5634656	DTQSNQAVMYCORR-UHFFFAOYSA-N	275.337	1.350	50	40	CDGB	
COC(=O)NNC(=S)Nc1ccc([N+](=O)[O-])cc1	6568907	ZRXSELMXNROLDR-UHFFFAOYSA-N	270.270	1.152	50	40	CDGB	
CC(C)OC(=O)[C@@]12CC[C@](C)(C(=O)OC1=O)C2(C)C	103708056	SHCAVGZYJRVABE-KGLIPLIRSA-N	268.309	1.834	50	40	CDGB	
COc1cccc(C(=O)N/N=C\c2ccc(O)c(O)c2)c1	108496401	PUTAWVLRVNKAEP-SXGWCWSVSA-N	286.287	1.870	50	40	CDGB	
CCOC(=O)C1CC(I)C1	59638201	HEDYPDQJMPOVDO-UHFFFAOYSA-N	254.067	1.763	50	40	CDGB	
NNC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O	4013911	GVKWZFDVNQIZAC-UHFFFAOYSA-N	266.256	1.066	50	40	CDGB	
O=C(Cn1ccc2ccccc21)NNC(=O)c1ccccn1	6270098	LXJWGWQIZIDDDG-UHFFFAOYSA-N	294.314	1.498	50	40	CDGB	
CCNC(=S)NNC(=O)[C@@H](C)Oc1ccccc1C	6655156	UTTWJPSESPPMGP-SNVBAGLBSA-N	281.381	1.278	50	40	CDGB	
O=C(N/N=C1\C[C@H]2C=CC[C@H]12)c1cc(O)ccc1O	16989732	XJROIBBSHMZEKX-QVLQDECFSA-N	258.277	1.780	50	40	CDGB	
CC12COC(CCCBr)(OC1)OC2	114994695	DFJXYKOFAJADLL-UHFFFAOYSA-N	251.120	1.899	50	40	CDGB	
O=C(NNC(=O)c1ccc(=O)[nH]c1)c1ccc(Cl)cc1	9913482	LXEWJHIQEYYKBO-UHFFFAOYSA-N	291.694	1.103	50	40	CDGB	
O=C(N/N=C1/CCCC[C@H]1[N+](=O)[O-])c1ccncc1	31750355	NKXJPYXGDPYKMT-UXEDPAHQSA-N	262.269	1.387	50	40	CDGB	
O=C(CCl)NC1CCN(c2cc(Cl)ncn2)CC1	91364276	DHFHMJKIXVBTNS-UHFFFAOYSA-N	289.166	1.454	50	40	CDGB	
O=c1n(CCCBr)nc2ccccn12	36723813	CUWHDJVYWOQIGD-UHFFFAOYSA-N	256.103	1.281	50	40	CDGB	in-vitro
C=CCNC(=O)CC(=O)N/N=C/c1ccc(C(C)C)cc1	3062042	GAMHKSMHCXZKQP-WOJGMQOQSA-N	287.363	1.952	50	40	CDGB	
O=C(N/N=C\c1cccc(O)c1O)c1ccccc1	17139168	JZHNRNFHZBZDJV-DHDCSXOGSA-N	256.261	1.862	50	40	CDGB	
NNC(=O)c1ccc(COc2ccc3c(c2)CCC3)o1	115417	ZJKZHHPRIDEAQW-UHFFFAOYSA-N	272.304	1.951	50	40	CDGB	
C=CCNC(=O)/C(C#N)=C/c1ccc(C(=O)O)cc1	3256472	AWAZDTYAGYIVMD-XYOKQWHBSA-N	256.261	1.594	50	40	CDGB	
Cc1ccc(C)c(OCC(=O)NNC(=O)c2ccccn2)c1	3369395	OQUSLWBZNHUYNE-UHFFFAOYSA-N	299.330	1.538	50	40	CDGB	
CCOc1ccc(/C=N/NC(=O)CC#N)cc1OCC	59140791	YHFFNQABXOEBAJ-MHWRWJLKSA-N	275.308	1.848	50	40	CDGB	
C/C(=N\NC(=O)[C@H]1C=NNC1=O)c1cccc2ccccc12	100948985	HWYPVYQKHYDFTL-XKYMITNMSA-N	294.314	1.412	50	40	CDGB	
CCC[C@H]1C(C#N)=C(N)Oc2n[nH]c(CC(=O)OCC)c21	4010274	OUIJMPKDSLTFSZ-QMMMGPOBSA-N	290.323	1.485	50	40	CDGB	
CCCc1cc(C(=O)NNC(=S)NC)cs1	6636473	TUAMBQFIZJIAQM-UHFFFAOYSA-N	257.384	1.439	50	40	CDGB	
O=C(CCc1cccs1)NNC(=O)c1cccc(O)c1	8993850	DYLZNAOMTBTJAK-UHFFFAOYSA-N	290.344	1.848	50	40	CDGB	
COC(=O)/C(C#N)=C/c1cnn(-c2ccccc2)c1	19309518	DKBZYFZLCPJIBK-KPKJPENVSA-N	253.261	1.952	50	40	CDGB	
C[C@@H](CN1CCOCC1)C(=O)OCCCCCl	35185436	JGBXFMVZEFVIHJ-NSHDSACASA-N	263.765	1.517	50	40	CDGB	
CN1C(=O)[C@@H](Br)N(C)C(=O)c2ccccc21	11919548	LTMSKLJWQWAPOB-VIFPVBQESA-N	283.125	1.456	50	40	CDGB	
C/C(=N\NC(=O)c1n[nH]c2c1CCCC2)c1ccncc1	5353867	KJOUPFZJCAQMFS-LICLKQGHSA-N	283.335	1.838	50	40	CDGB	
NC(=O)[C@H](NNC(=O)c1cccs1)c1ccccc1	32903032	KCJFZEBZRSJGQE-LLVKDONJSA-N	275.333	1.209	50	40	CDGB	
CC1(C)CC(=O)C/C(=N\NC(=O)c2ccncc2)C1	100008901	YWLOJJVJYQBSDP-LFIBNONCSA-N	259.309	1.947	50	40	CDGB	
O=C(C[C@H]1C[C@H]2CC[C@H]1C2)NNC(=O)c1ccncc1	104737771	FWWXVAJUKMEOGN-WCFLWFBJSA-N	273.336	1.669	50	40	CDGB	
Cc1nc(-c2ccccc2)nc2oc(C(=O)NN)c(N)c12	1106223	GSVFZESZAYMAMK-UHFFFAOYSA-N	283.291	1.384	50	40	CDGB	
O=C(N/N=C1\C[C@@H]2C=CC[C@@H]12)c1ccc(O)cc1O	16989754	JRFBUPINQCLEIQ-RFYJKVLUSA-N	258.277	1.780	50	40	CDGB	
O=C(Cc1ccccc1)N/N=C/c1cc(O)ccc1[N+](=O)[O-]	36189844	GOIWZELLCZVZPH-MHWRWJLKSA-N	299.286	1.993	50	40	CDGB	
CS(=O)(=O)OC[C@@H](Br)C(F)(F)F	1083813005	QHFSDSCCSNXEIP-GSVOUGTGSA-N	271.054	1.288	50	40	CDGB	
C/C(=N/NC(=O)C[n+]1ccccc1)c1ccc(F)cc1	5826583	DIFPJALFBFZIRB-ATVHPVEESA-O	272.303	1.654	50	40	CDGB	
CC1=C(C#N)C(=O)NC(=O)/C1=C\Nc1ccc(F)cc1	16694094	XYROOEDDTWNELH-GHXNOFRVSA-N	271.251	1.618	50	40	CDGB	
O=C(C[n+]1ccccc1)N/N=C/c1c[nH]c2ccccc12	1606546	OQDFHFLJCUHPMT-UHFFFAOYSA-O	279.323	1.606	50	40	CDGB	
CC(C)(C)c1ccc(C(=O)NNC(=O)CCC(=O)O)cc1	2546200	SUKFBFBKBNTNPG-UHFFFAOYSA-N	292.335	1.610	50	40	CDGB	
CC(C)c1ccc(C(=O)NNC(=O)/C=C/C(=O)O)cc1	2789117	UCFOUJFJIJIMMA-BQYQJAHWSA-N	276.292	1.212	50	40	CDGB	
CC1=C(C#N)C(=O)N(C)C(=O)/C1=C\NNc1cccc(C)c1	2756049	GUSJRNDFFSKPOC-ZROIWOOFSA-N	296.330	1.634	50	40	CDGB	
NC(=O)N/N=C1\C(=O)N(CCCCCl)c2ccccc21	6231328	DCZYQQWXPPZQPV-WJDWOHSUSA-N	294.742	1.425	50	40	CDGB	
CCC(=O)NNC(=O)c1cc(-c2ccccc2)[nH]n1	6503580	UWJOHBLUGFJQOY-UHFFFAOYSA-N	258.281	1.248	50	40	CDGB	
O=C(Cc1cccc(F)c1)NNC(=O)c1ccco1	8355410	VDJHFJSZNMPXCF-UHFFFAOYSA-N	262.240	1.422	50	40	CDGB	
O=C(NNC(=O)C(Cl)(Cl)Cl)c1cccs1	32118686	YYAYBXNUFCCNJN-UHFFFAOYSA-N	287.555	1.879	50	40	CDGB	
C[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)NN	32579324	CTEISIUDYBXHTJ-YFKPBYRVSA-N	276.123	1.102	50	40	CDGB	
CCN(C(C)=O)[C@H]1CCCC[C@@H]1NC(=O)CCl	79417039	TVZDROWJFRSSFK-QWRGUYRKSA-N	260.765	1.521	50	40	CDGB	
COc1ccc(N2C[C@@H](C(=O)Cl)CC2=O)cc1[N+](=O)[O-]	45952960	XNCCUQCJRQLGGM-ZETCQYMHSA-N	298.682	1.722	50	40	CDGB	
C[C@@H](Br)C(=O)N1CCC[C@@H](C(=O)N(C)C)C1	242522369	IPONNIAIWBDRMX-RKDXNWHRSA-N	291.189	1.097	50	40	CDGB	
CO/N=C(\CSS(=O)(=O)O)c1ccccc1	5190634	GXRLPWIAIDXOLW-MDZDMXLPSA-N	261.324	1.573	50	40	CDGB	
Cc1cc(C(=O)NNC(=S)Nc2ccccc2)n(C)n1	373567	UQHQOCRERNZOHZ-UHFFFAOYSA-N	289.364	1.360	50	40	CDGB	
CNC(=O)OCCCSSCCCOC(=O)NC	4769547	IVNOKYHCWXNAIY-UHFFFAOYSA-N	296.414	1.860	50	40	CDGB	
COCCNC(=O)/C(C#N)=C/c1cc(C)n(C)c1C	2207856	XOPSJKHFOKHRMD-MDWZMJQESA-N	261.325	1.312	50	40	CDGB	
CN(NC(=O)Cc1ccc(-c2ccccc2)cc1)C(N)=O	95456393	LDSBWIUUZNPGKT-UHFFFAOYSA-N	283.331	1.938	50	40	CDGB	
CNC(=S)NNC(=O)c1csc2c1CC[C@H](C)C2	6824545	PCDWHQHHBYXLIY-ZETCQYMHSA-N	283.422	1.612	50	40	CDGB	
Cn1cccc1/C=C(\C#N)C(=O)NC[C@H]1CCCO1	16989890	WUUUXFWLPZGUBT-RUNBWSAHSA-N	259.309	1.227	50	40	CDGB	
CCNC(=O)NNC(=O)c1cccc2ccccc12	49166073	HIHPYHNHIGTDLX-UHFFFAOYSA-N	257.293	1.804	50	40	CDGB	
N#C[C@@H](NNC(=O)c1ccccc1O)c1ccccc1	6575534	XFTKNVFYPFAYMY-CYBMUJFWSA-N	267.288	1.891	50	40	CDGB	
Br[C@@H]1[C@@H]2[C@@H]3[C@@H]4[C@@H]5[C@H]3[C@@H]1[C@H]5[C@@H]2C41OCCO1	104284595	JCNSSYSVLNRDSQ-VHSXRVLMSA-N	269.138	1.491	50	40	CDGB	
CCOC(=O)/C(C)=N\NC(=O)c1cccc(O)c1	4525223	JLUZWTOEBITMKT-JYRVWZFOSA-N	250.254	1.061	50	40	CDGB	
C[C@@H]1/C(=N\NC(N)=O)CC[C@]1(C(=O)O)c1ccccc1	4763987	OHKMLXFPLWZYAT-LGRZDLJRSA-N	275.308	1.463	50	40	CDGB	
N#CCSc1nnc(NC(=O)CCCl)s1	80338832	HZLDPYQGSXRVEV-UHFFFAOYSA-N	262.747	1.721	50	40	CDGB	
COc1cc(Br)c(C(=O)NN)cc1OC	142495007	DIBOPOMFWIMVMP-UHFFFAOYSA-N	275.102	1.070	50	40	CDGB	
Cn1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cn1	253407869	WWEZIIQYBFKMOP-ZDUSSCGKSA-N	298.346	1.871	50	40	CDGB	
Cc1ccc(CN[C@@H]2CS(=O)(=O)C[C@@H]2Cl)cc1	575420675	JAIMWYYZXPDSMI-NWDGAFQWSA-N	273.785	1.489	50	40	CDGB	
COc1ccccc1/C=N\NC(=O)c1ccncc1	17312060	UGMKEUQMBKSHCP-YBEGLDIGSA-N	255.277	1.854	50	40	CDGB	
C=CCNC(=S)NNC(=O)CSc1ccc(C)cc1	4619688	GNNZQKTUIOTBNH-UHFFFAOYSA-N	295.433	1.768	50	40	CDGB	
C[C@H]1CN(c2snnc2C=C(C#N)C#N)C[C@H](C)O1	1416954	OBTCHCWWZBCPKX-IUCAKERBSA-N	275.337	1.582	50	40	CDGB	
O=C1OC(=O)[C@H]2[C@H]1[C@H]1[C@@H]3[C@H]4[C@@H]5[C@H]3[C@@]13CCCC[C@]53[C@H]42	104281430	OCGKLAPJHREOCD-OSQUYMJXSA-N	256.301	1.614	50	40	CDGB	
CN(C(=O)CCl)[C@@H]1CCN(C(=O)OC(C)(C)C)C1	79392457	KVCMXCMQNSDGSZ-SECBINFHSA-N	276.764	1.693	50	40	CDGB	
C[C@@]1(c2cccs2)C(=O)NC(=O)N1C(=O)CCl	5179676	QKKQHNVQKCNYIS-SNVBAGLBSA-N	272.713	1.281	50	40	CDGB	
CCCCCC(=O)NC(=S)NNC(=O)c1ccncc1	5978059	NHUKVZWDGJWTAS-UHFFFAOYSA-N	294.380	1.297	50	40	CDGB	
Cc1cc(C(=O)CCl)c(C)n1[C@H]1CCS(=O)(=O)C1	4200333	ASJUFHKRTIOKKA-JTQLQIEISA-N	289.784	1.886	50	40	CDGB	
O=C(NNC(=S)N[C@H]1C[C@H]2CC[C@@H]1C2)C1CC1	6330094	XQUROYHWSMXHQH-SFGNSQDASA-N	253.371	1.080	50	40	CDGB	
CC1=C(C#N)C(=O)N(C)C(=O)/C1=C\Nc1ccccn1	100930978	CZDQKQDUKPFILQ-FLIBITNWSA-N	268.276	1.216	50	40	CDGB	
N#C/C(C(N)=O)=C(O)/C(O)=C\C(=O)c1ccccc1	100111540	TZBPEZWVMJDXGV-MOPWJCKASA-N	258.233	1.132	50	40	CDGB	biogenic
Cc1ccccc1C(=O)NNC(=O)c1ccc2c(c1)OCO2	6318745	XOULGMNLQAIZFE-UHFFFAOYSA-N	298.298	1.799	50	40	CDGB	
Cc1ccc(C(=O)NC(=S)NNC(=O)C2CC2)cc1	6501869	MUDVVWWLYQNUMM-UHFFFAOYSA-N	277.349	1.041	50	40	CDGB	
CC1(C)[C@H]2CCC(=O)[C@@]1(CBr)OC2=O	217627136	QNSIJHILEUYGEO-QUBYGPBYSA-N	261.115	1.682	50	40	CDGB	
O=C(N/N=C\c1ccc(O)c(O)c1)c1ccccc1	95569672	GJRUGAROKNDLDX-DHDCSXOGSA-N	256.261	1.862	50	40	CDGB	
COc1ccc([C@H](O)[C@H](Cl)S(C)(=O)=O)cc1	96518900	VJEWRYQMMOPHOE-VHSXEESVSA-N	264.730	1.338	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)[C@@H](O)c2ccccc2)o1	487246	OYUIHRPPJIPMRO-NCPSJORJSA-N	258.277	1.772	50	40	CDGB	
CC(=O)OCC[C@@H](CBr)OC(C)=O	2567775	LYYWJQZUJMCCQY-QMMMGPOBSA-N	253.092	1.266	50	40	CDGB	
NNC(=O)c1cc(Br)ccc1OC(F)F	6329165	OBHFGGRBRYLVNB-UHFFFAOYSA-N	281.056	1.654	50	40	CDGB	
C[C@H]1C[C@@H](C)CN(c2nc(N)nc(CCl)n2)C1	20153880	CCGZROZJVOXULB-OCAPTIKFSA-N	255.753	1.675	50	40	CDGB	
Cc1n[nH]c2c1[C@H](c1ccc([N+](=O)[O-])o1)C(C#N)=C(N)O2	4310846	FIWVIGYQYKTRIF-JTQLQIEISA-N	287.235	1.438	50	40	CDGB	
O=C(Cc1ccccc1)NNC(=O)c1ccc(F)c(F)c1	9721222	JCARVFOSNQUBEC-UHFFFAOYSA-N	290.269	1.969	50	40	CDGB	
CC(C)(C)OC(=O)N1CCC[C@H](NC(=O)CCl)C1	66323458	NTCQWFJLJHWSTO-VIFPVBQESA-N	276.764	1.741	50	40	CDGB	
O=C(CN1CCCc2ccccc21)NNC(=O)c1ccco1	7115036	GXPVSVYZKJSEEG-UHFFFAOYSA-N	299.330	1.493	50	40	CDGB	
COc1ccc(CCNC(=O)NCCCl)cc1OC	3226329	VERSJWNAIYZEJP-UHFFFAOYSA-N	286.759	1.784	50	40	CDGB	
CC(C)OC(=O)NNS(=O)(=O)c1ccccc1	59993483	FBSSWKPJZSSNKB-UHFFFAOYSA-N	258.299	1.015	50	40	CDGB	
O=C(Cc1ccccc1)NNC(=O)[C@H]1Cc2ccccc2O1	12892721	INEAHZAKDUJQCP-OAHLLOKOSA-N	296.326	1.380	50	40	CDGB	
O=P(O)(CBr)CBr	4016689	ICUYOPOABNMTDX-UHFFFAOYSA-N	251.842	1.962	50	40	CDGB	
CCOc1ccc(C(=O)NNC(=O)c2cc(C)no2)cc1	14068036	DZVNHHISLGRZTD-UHFFFAOYSA-N	289.291	1.457	50	40	CDGB	
CC(C)(CC(=O)O)CC(=O)NNC(=O)c1ccc(F)cc1	16482152	KKQRWCCHJJFNEY-UHFFFAOYSA-N	296.298	1.478	50	40	CDGB	
CS(=O)(=O)N1C[C@@H](CCl)c2ccc([N+](=O)[O-])cc21	5822618	KQFWWSNHFKWFQO-SSDOTTSWSA-N	290.728	1.697	50	40	CDGB	
CN1CCN(NC(=O)[C@H](Cl)c2ccccc2)CC1	5675067	RTULXCPQQDJPDE-GFCCVEGCSA-N	267.760	1.245	50	40	CDGB	
O=C(NCCCl)Sc1ncnc2nc[nH]c12	3785297	OQBORDVFGPUGDV-UHFFFAOYSA-N	257.706	1.393	50	40	CDGB	
CC1(C)O[C@@H]2CO[C@H](CI)[C@@H]2O1	4963416	YHYAXQZDKAJRGC-QYNIQEEDSA-N	284.093	1.340	50	40	CDGB	
CN(NC(N)=O)c1ncc(C(F)(F)F)cc1Cl	1405098	VHMMJFMKICGPDA-UHFFFAOYSA-N	268.626	1.773	50	40	CDGB	
O=C(NNC(=O)C1CC1)c1csc2c1CCCC2	12609421	BZGURGNORVAUMC-UHFFFAOYSA-N	264.350	1.798	50	40	CDGB	
CCOc1cc(/C=N\NC(=O)c2ccccn2)ccc1O	54367804	UBRNPKYGXFJMTG-YVLHZVERSA-N	285.303	1.950	50	40	CDGB	
O=C(NNC(=O)c1c(F)cccc1Cl)c1ccncc1	12747011	CUTVWMHKZTVAJF-UHFFFAOYSA-N	293.685	1.949	50	40	CDGB	
Cc1cc2c(c(=O)n1C)[C@H](C(C)C)C(C#N)=C(N)O2	2228443	MMLJFZATUQDERF-LLVKDONJSA-N	259.309	1.520	50	40	CDGB	
CC1=NN(c2ccccc2)C(=O)[C@H]1/C=C(/C#N)C(=O)N(C)C	408854950	BLIWIPHDKWBCMN-UQTJOTSZSA-N	296.330	1.563	50	40	CDGB	
C/C=N\NC(=O)CCNC(=O)c1ccccc1Cl	4614857	MVMGHBXKEDKNDU-LXOGZNDWSA-N	267.716	1.582	50	40	CDGB	
COc1ccc(N/C(SC)=C(/C#N)C(N)=O)c(OC)c1	67172700	XQIGVHOXVJBWIR-UKTHLTGXSA-N	293.348	1.699	50	40	CDGB	
O=[P@@]1(NCCCl)OCC[C@H](OO)N1CCCl	95777339	YGZIWEZFFBPCLN-GYKQLYQFSA-N	293.087	1.700	50	40	CDGB	in-vivo
NNC(=O)CC1CCN(Cc2ccccc2F)CC1	15423859	HTTLXBYPCPYBOX-UHFFFAOYSA-N	265.332	1.418	50	40	CDGB	
C[C@@H]1C[C@@H]1C(=O)NNC(=O)Cc1ccc(F)cc1	21969010	LJIZTOLZASEEPX-KCJUWKMLSA-N	250.273	1.172	50	40	CDGB	
O=C(N/N=C/c1ccccc1O)C(=O)Nc1ccccc1	3008721	MWFZYWGTQRFMOX-MHWRWJLKSA-N	283.287	1.481	50	40	CDGB	
Cn1c(=O)n(C)c2cc(NC(=O)CCCCl)ccc21	4993444	QRJPVVZVYDGECO-UHFFFAOYSA-N	281.743	1.835	50	40	CDGB	
O=C(O)C[C@H](CNC(=O)CCl)c1ccccc1	2271137	VKXGOVCDMBEPRJ-SNVBAGLBSA-N	255.701	1.600	50	40	CDGB	
COc1ccccc1/C=C(\C#N)c1n[nH]c(N)c1C#N	4067312	LMNQUSYWALCDOL-UXBLZVDNSA-N	265.276	1.936	50	40	CDGB	
O=C(NNC(=O)c1c[nH]c2ccccc12)c1ccccc1O	14183467	XNDKBHIVHOXWDM-UHFFFAOYSA-N	295.298	1.948	50	40	CDGB	
Cc1cccc(C(=O)NNC(=O)CCN2CCCCC2)c1	68194044	LJOBZAVYBBLDDI-UHFFFAOYSA-N	289.379	1.632	50	40	CDGB	
NNC(=O)C(=O)c1c(-c2ccccc2)cc2ccccn12	408618899	HZFONVZOMBHASK-UHFFFAOYSA-N	279.299	1.779	50	40	CDGB	
Cc1ccc(CNC(=N)CSS(=O)(=O)O)cc1C	31343338	SJTMUPFIWQTRER-UHFFFAOYSA-N	288.394	1.906	50	40	CDGB	
CS(=O)(=O)[C@H](Cl)[C@@H](O)c1ccc(F)cc1	96518870	CALIUGOYYKFBTN-IUCAKERBSA-N	252.694	1.469	50	40	CDGB	
COc1cc(/C=N/NC(=O)c2cccnc2)cc(OC)c1	3335169	XHZAOLQSNADSLT-RQZCQDPDSA-N	285.303	1.863	50	40	CDGB	
N#C/C(=C/c1ccccc1)C(=O)NCCN1CCOCC1	33410179	BJNUVGQUONXOCS-QINSGFPZSA-N	285.347	1.042	50	40	CDGB	
CC(=O)NC[C@H]1c2ccccc2CCN1C(=O)CCl	3159155	PAZARUIZBCYXSH-ZDUSSCGKSA-N	280.755	1.487	50	40	CDGB	
O=C(CCl)Oc1ccc(OC(=O)CCl)cc1	1586626	OWBDABIHQWZKLK-UHFFFAOYSA-N	263.076	1.975	50	40	CDGB	
CCCCC(=O)NNC(=O)c1ccc2c(c1)OCO2	21875040	NTBMDWJKFWQYNS-UHFFFAOYSA-N	264.281	1.367	50	40	CDGB	
O=C(NNC(=S)NC[C@H]1CCCO1)c1ccccc1F	4616159	XPWYVWLMHQHEKB-SECBINFHSA-N	297.355	1.114	50	40	CDGB	
Cc1ccccc1S(=O)(=O)NNC(=O)c1cccnc1	18191573	GQNFFWNGVWGIQB-UHFFFAOYSA-N	291.332	1.013	50	40	CDGB	
NNC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1	408977459	DMZJXRZHGQYPTL-AWEZNQCLSA-N	283.331	1.538	50	40	CDGB	
C[C@]12C[C@H](OC1=O)[C@H](Br)C[C@@H]2C(=O)O	39419437	IXVHQBAAHQDSCF-NDDNGWRZSA-N	263.087	1.176	50	40	CDGB	
COC(=O)N/N=C\c1c[nH]nc1-c1ccc(OC)cc1	32565549	OTNDSJMQVIKPPO-NVNXTCNLSA-N	274.280	1.775	50	40	CDGB	
C=C(C[Si](OC)(OC)OC)C[Si](OC)(OC)OC	197245107	HVJIVLNKGGPLCM-UHFFFAOYSA-N	296.468	1.299	50	40	CDGB	
C[C@H](Br)C(=O)Nc1ccn(CCF)n1	95093816	UWQLRYKRDPHZMG-LURJTMIESA-N	264.098	1.575	50	40	CDGB	
COc1ccc(/C=N/NC(=O)C(=O)N2CCCCC2)cc1	3071405	QYKGUKZQIXFQDO-LFIBNONCSA-N	289.335	1.158	50	40	CDGB	
CCCOC(=O)[C@H]1CCC(=O)N1C(=O)C(Cl)Cl	5722904	KAYSJEMXIYFRCA-ZCFIWIBFSA-N	282.123	1.261	50	40	CDGB	
Cc1ccc(S(=O)(=O)N2C[C@@]2(C)CCl)cc1	4190324	WEBFWKRVIFRTOY-JTDNENJMSA-N	259.758	1.997	50	40	CDGB	
O=C(NNC(=O)[C@H]1C[C@H]2CC[C@@H]1C2)c1ccccc1	4975643	HMQMKEJKFYVJIV-UHTWSYAYSA-N	258.321	1.884	50	40	CDGB	
CNC(=O)c1ccc(NC(=O)CBr)cc1	35605507	SIOWAQZYNLNNTE-UHFFFAOYSA-N	271.114	1.380	50	40	CDGB	in-vitro
Cc1ccc(C(=O)NNC(=N)c2ccncc2)cc1	8023171	KKBOLHNQGAMBFV-UHFFFAOYSA-N	254.293	1.650	50	40	CDGB	
CN(NC(=O)CNC(=O)c1ccco1)c1ccccc1	8358075	SIVXHYJWPYEROA-UHFFFAOYSA-N	273.292	1.177	50	40	CDGB	
N#CC1=C(N)n2ncnc2N[C@H]1c1ccc([N+](=O)[O-])cc1	18199601	SVUNUUMVEOBHES-JTQLQIEISA-N	283.251	1.004	50	40	CDGB	
COc1ccc(OC)c([C@@H]2Nc3ncnn3C(N)=C2C#N)c1	18199189	WNSJINFABCVRID-LBPRGKRZSA-N	298.306	1.113	50	40	CDGB	
Cc1ccc(C(=O)N/N=C\c2ccc(O)cc2)cn1	30802872	LZYGUAISBWBWTG-PXNMLYILSA-N	255.277	1.860	50	40	CDGB	
CSc1ncc(C(=O)NN)c(Nc2ccccc2)n1	223462748	BNTSDXNUXOYIFB-UHFFFAOYSA-N	275.337	1.546	50	40	CDGB	
O=C(N/N=C\c1ccc([N+](=O)[O-])o1)c1cccnc1	5513896	JLHMACNUONSQON-QPEQYQDCSA-N	260.209	1.347	50	40	CDGB	
N#CCC(=O)N/N=C/c1cc(Br)ccc1O	2747092	MRLKTEJHFKSCSE-AWNIVKPZSA-N	282.097	1.518	50	40	CDGB	
C[C@H](c1ccccc1)C1C(C#N)=C(N)OC(N)=C1C#N	348546	AANANKZHDRUXNC-SECBINFHSA-N	266.304	1.824	50	40	CDGB	
Cc1cc(O)cc(O)c1/C=N/NC(=O)c1ccccn1	549225	UURUMFSUYWBMKK-LZYBPNLTSA-N	271.276	1.565	50	40	CDGB	
CCOC(=O)NNC(=O)c1cc(Cl)c(Cl)n1C	47429872	PHHPVYXXPQCMRX-UHFFFAOYSA-N	280.111	1.723	50	40	CDGB	
CCC[C@@H](CCC(=O)NNC(=O)c1ccccc1)C(=O)O	2309122	ULAAXOCGWDUINM-LBPRGKRZSA-N	292.335	1.729	50	40	CDGB	
COc1cc(OC)c(OC)cc1CNC(=O)CCl	8981553	JQOGVMZRSUZOAK-UHFFFAOYSA-N	273.716	1.567	50	40	CDGB	
CC(C)(C)[Si](C)(C)OCc1ccc(B(O)O)o1	197975875	GQIVYYWBSOMWOT-UHFFFAOYSA-N	256.183	1.481	50	40	CDGB	
Cc1cccc(NCC(=O)N/N=C/c2cn(C)nc2C)c1	124590	AGORLNLJQOTUJQ-CAOOACKPSA-N	285.351	1.599	50	40	CDGB	
Cc1[nH]nc(O)c1CCC(=O)N/N=C/c1cccc(O)c1	229416	UUKRMIANKNESHL-OVCLIPMQSA-N	288.307	1.212	50	40	CDGB	
C[C@@H](Cl)C(=O)NC[C@H]1CCN(CC(F)(F)F)C1	37648584	VYUZQWVKFHJTGT-HTQZYQBOSA-N	272.698	1.614	50	40	CDGB	
Cc1cc(Br)n2cc(C(=O)NN)nc2c1	44676352	QDCXDMYJQSRYLL-UHFFFAOYSA-N	269.102	1.009	50	40	CDGB	
CC(=O)C[C@H]1C[C@H]2[C@@H]3C=C[C@H]([C@H]4C(=O)OC(=O)[C@H]34)[C@H]12	100660242	NSZMLCNSHZITQR-CCKSWGLSSA-N	260.289	1.349	50	40	CDGB	
CCN1C(=O)/C(=N/NC(=O)c2ccncc2)c2ccccc21	100192382	CBTNTNKVSNJYDY-NBVRZTHBSA-N	294.314	1.582	50	40	CDGB	
C=CCOc1ccc(C(=O)NNC(=O)c2cccnc2)cc1	8554693	GQUHAIMETLNIEE-UHFFFAOYSA-N	297.314	1.721	50	40	CDGB	
NNC(=O)c1cc(Br)ncc1Cl	725343335	HWASFCOILBCQDT-UHFFFAOYSA-N	250.483	1.101	50	40	CDGB	
Cc1oc(C)c(C(=O)NNC(=O)[C@H]2CCCO2)c1C	42968186	ZMCIBTKJFMKLIQ-SNVBAGLBSA-N	266.297	1.145	50	40	CDGB	
CC(C)=NNC(=O)c1n[nH]c(C)c1/N=N/N(C)C	18125389	WLFCNWZJZWJLHQ-JQIJEIRASA-N	251.294	1.404	50	40	CDGB	
CCOC(=O)NNC(=O)[C@@H](C)Oc1ccccc1Cl	32795755	MZHZDEUKRHEKRC-MRVPVSSYSA-N	286.715	1.885	50	40	CDGB	
COc1ccnc(NNC(=O)c2ccc3ccccc3n2)n1	40510796	IGHAPJKWSHMYRK-UHFFFAOYSA-N	295.302	1.790	50	40	CDGB	
Cc1nnnn1[C@@H]1CCCC[C@H]1I	1712379	COCIVPMROVAMHC-HTQZYQBOSA-N	292.124	1.900	50	40	CDGB	
CC1=C(C#N)[C@](Nc2nccs2)(C(F)(F)F)C(=O)N1	4717998	XFLXPZVWGXAHJB-SECBINFHSA-N	288.254	1.783	50	40	CDGB	
CC(C)NC(=O)CC(=O)N/N=C/c1c(F)cccc1Cl	4905592	XZDBASOKWJYPSR-FRKPEAEDSA-N	299.733	1.844	50	40	CDGB	
O=C(Cc1ccc2c(c1)OCO2)N/N=C/c1ccc(O)cc1	409177953	HSUKZNCTYFZLHA-RQZCQDPDSA-N	298.298	1.814	50	40	CDGB	
O=C(S)CCSSCCS(=O)(=O)O	936068995	WCQINWWAWIJYRN-UHFFFAOYSA-N	262.399	1.102	50	40	CDGB	
COc1ccc(/C=C(\C#N)c2n[nH]c(N)c2C#N)cc1	4067313	ZVUBYUNRFPGLCP-UXBLZVDNSA-N	265.276	1.936	50	40	CDGB	
COc1ccc(NC(C)=O)cc1NC=C(C#N)C#N	3367976	IAICAIYTIOWATR-UHFFFAOYSA-N	256.265	1.997	50	40	CDGB	
CC1(C)O[C@H]2CO[C@@H](CI)[C@@H]2O1	4963419	YHYAXQZDKAJRGC-ACZMJKKPSA-N	284.093	1.340	50	40	CDGB	
C=C(C)CCC[C@@H](C)C/C=N\NC(=O)CNC(=O)C=[N+]=[N-]	104078054	HHOHKPAMISVQST-DREQZYJFSA-N	293.371	1.278	50	40	CDGB	
NC(=O)C(=O)N/N=C1/CCSc2ccc(Cl)cc21	95946587	DDSDLQGCUYEKQI-ZSOIEALJSA-N	283.740	1.141	50	40	CDGB	
CN(C)c1nc(N)nc(/C(C#N)=C\c2ccccc2)n1	39537474	AOYDTBMHOWNJBL-FLIBITNWSA-N	266.308	1.584	50	40	CDGB	
C[C@@H](Cl)C(=O)NC[C@@H]1COc2ccccc2O1	40430281	NGAXHIJVMSUPIB-RKDXNWHRSA-N	255.701	1.570	50	40	CDGB	
COc1cccc(OC)c1-c1ccccc1B(O)O	169994956	PGAXAVPYFVVDAH-UHFFFAOYSA-N	258.082	1.051	50	40	CDGB	
Nc1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1	4358242	IHAQEBBPAMEWRC-CXUHLZMHSA-N	255.277	1.738	50	40	CDGB	
O=C(N/N=C/c1ccccn1)[C@H](O)c1ccccc1	546560	MKHMXOHHUMKAJA-BVTUPMQUSA-N	255.277	1.265	50	40	CDGB	
O=C(CCl)N1CCC(C(=O)N2CCCC2)CC1	62146595	KHRWBMNOGVDBIA-UHFFFAOYSA-N	258.749	1.086	50	40	CDGB	in-vitro
Cc1occc1C(=O)N/N=C1/C(=O)Nc2ccccc21	6556457	MTSACUCGRKBBKE-UHFFFAOYSA-N	269.260	1.674	50	40	CDGB	
CC(C)CCN1C(=O)/C(=N\NC(N)=O)c2ccccc21	5817266	KEPZILGWMONQIS-VBKFSLOCSA-N	274.324	1.452	50	40	CDGB	
CCCOc1ccc(/C=C/C(=O)NNC(N)=S)cc1	62715192	QTQKYWCSLMBVLX-VMPITWQZSA-N	279.365	1.353	50	40	CDGB	
COc1ccc(CN(C(=O)CCl)C(C)C)nn1	79435671	BGVRDPXOYKSDQI-UHFFFAOYSA-N	257.721	1.461	50	40	CDGB	
CC1=CCCC(C)(C)[C@@H]1/C=C(/C#N)C(=O)N=C(N)N	31749134	ASCXZJSROZITMQ-ZJRUKIMVSA-N	260.341	1.619	50	40	CDGB	
CCOC(=O)c1[nH]c(C)c(/C(C)=N\NC(N)=O)c1C	17146676	NKVFZBSUEPXKHR-NVNXTCNLSA-N	266.301	1.201	50	40	CDGB	
Cc1ccc(/C=N\NC(=O)[C@H]2COc3ccccc3O2)o1	13563901	JTSLBIOVYPEZJE-MEFZMRIGSA-N	286.287	1.878	50	40	CDGB	
O=S(=O)(O)C[C@@H](Br)CBr	100061778	ZXHPKIXAVBNFSP-VKHMYHEASA-N	281.953	1.033	50	40	CDGB	
COc1ccccc1/C=N/NC(=O)Cn1nc(C)cc1C	188771	RAAJHUMXXFRXQP-CXUHLZMHSA-N	286.335	1.659	50	40	CDGB	
O=C(N/N=C/c1ccccc1OC(F)F)C1=COCCO1	3180226	IBFZWVPEMVLLDZ-FRKPEAEDSA-N	298.245	1.626	50	40	CDGB	
C[C@@H]1[C@@H](Br)[C@H](Br)CS1(=O)=O	4832766	QFLJZRPVGIWQRX-UOWFLXDJSA-N	291.992	1.330	50	40	CDGB	
COc1ccc(C2=C(C#N)C(=O)N[C@H]3ON=C(C)[C@@H]23)cc1	6634497	WIFAICVJIYEPEA-WFASDCNBSA-N	283.287	1.451	50	40	CDGB	
CCCOc1ccc(C(=O)NN)cc1Br	66056539	XJZHABMHZOSYTL-UHFFFAOYSA-N	273.130	1.841	50	40	CDGB	
O=C(NN[C@@H](C(=O)NC1CC1)c1ccccc1)C1CC1	15472205	SELWRSUAFXLQLA-CYBMUJFWSA-N	273.336	1.037	50	40	CDGB	
O=C(NNC(=O)[C@@H]1C[C@@H]1c1ccccc1F)c1ccccn1	9950490	ARJRLWVCFOVONF-VXGBXAGGSA-N	299.305	1.785	50	40	CDGB	
Cc1cccc(/C=N/NC(=O)CN2CCCCC2)c1	408784142	SJYKKNCVWMWEQU-LFIBNONCSA-N	259.353	1.931	50	40	CDGB	
NNC(=O)c1ccc2[nH]c(-c3ccc(F)cc3)nc2c1	225253346	DPMBKPDLKKJKDK-UHFFFAOYSA-N	270.267	1.973	50	40	CDGB	
NNC(=O)c1ccc(-c2nc3ccccc3[nH]2)cc1	141870463	UTPHNNXOZZZQNE-UHFFFAOYSA-N	252.277	1.833	50	40	CDGB	
CC(=O)NCCc1cc(C(=O)CCl)ccc1F	74942167	PTPUAQCLFKDGRP-UHFFFAOYSA-N	257.692	1.926	50	40	CDGB	in-vitro
O=C(CCl)NC(NC(=O)CCl)c1ccccc1	5772732	OPWPTWUDQPYQEL-UHFFFAOYSA-N	275.135	1.395	50	40	CDGB	
CC(C)=CC(=O)NNC(=O)c1cccc(N(C)C)c1	40462659	WEFOEFWZGJBCFN-UHFFFAOYSA-N	261.325	1.480	50	40	CDGB	
CCOC(=O)[C@H]1C(O)=C(C#N)C(=O)[C@H]2CCCC[C@H]21	101022126	AYTDRHDKHKNQHE-WCABBAIRSA-N	263.293	1.890	50	40	CDGB	
Cc1nn(C)cc1/C=N/NC(=O)c1c[nH]c2ccccc12	2776510	XOBWAPXOJPMKKR-REZTVBANSA-N	281.319	1.974	50	40	CDGB	
O=C(NNC(=O)c1ccc([N+](=O)[O-])s1)c1ccco1	12736154	JSXOGGRNDGTGCF-UHFFFAOYSA-N	281.249	1.324	50	40	CDGB	
O=C(CNc1ccccc1)NNC(=O)[C@@H]1CC=CCC1	8729040	OELKSTPRCWMUMF-GFCCVEGCSA-N	273.336	1.602	50	40	CDGB	
CC[C@H](C)NC(=O)C(=O)N/N=C/c1sccc1C	408969762	UCEYKEITEVSKIG-PBJWJZLWSA-N	267.354	1.421	50	40	CDGB	
COc1cccc(NC(=O)C(=O)N/N=C/c2cccnc2)c1	48573451	RJMLOLNVWUYRIZ-LICLKQGHSA-N	298.302	1.179	50	40	CDGB	
CC1(C)C(=O)[C@H](Br)C(=O)[C@H]1Br	140202030	SARUQYPAULJFPJ-NQXXGFSBSA-N	283.947	1.691	50	40	CDGB	
CNC(=O)/C(C#N)=C/c1cc([N+](=O)[O-])ccc1Cl	7209963	GCKGZCGGHHYLSM-XBXARRHUSA-N	265.656	1.901	50	40	CDGB	
Cc1ccc(OCC(=O)NNC(=O)C(C)C)cc1	14186660	ICXMVXZDSXNLCD-UHFFFAOYSA-N	250.298	1.177	50	40	CDGB	
CC1(C)CC(=O)C=C(NNC(=O)c2cccc(O)c2)C1	132748	DLRPXQGBWGQUPQ-UHFFFAOYSA-N	274.320	1.900	50	40	CDGB	
CN(C(=O)Nc1ccccn1)C(=O)C(Cl)Cl	3073648	JAMLNAYDCGQMHX-UHFFFAOYSA-N	262.096	1.876	50	40	CDGB	
C[C@@H](NC(=O)NNc1cccc([N+](=O)[O-])c1)[C@@H]1CCCO1	46971611	LKFOUZGYWZSAAO-SKDRFNHKSA-N	294.311	1.788	50	40	CDGB	
O=C(NNC(=O)c1ccc2c(c1)COC2)c1cccc(O)c1	64655722	SWOZWLFSGVXRBM-UHFFFAOYSA-N	298.298	1.497	50	40	CDGB	
NNC(=O)CCn1ccc(=O)c2cc(Cl)ccc21	64873659	WUACZSHBWIGUBQ-UHFFFAOYSA-N	265.700	1.035	50	40	CDGB	
CS(=O)(=O)[C@H](Cl)[C@@H](O)c1ccc(Cl)cc1	96518854	TUCJVZWLMKOTIT-IUCAKERBSA-N	269.149	1.983	50	40	CDGB	
O=C(NN=C1CCCC1)C(=O)Nc1ccccc1F	13923162	BHMXJTRAIWUNRO-UHFFFAOYSA-N	263.272	1.810	50	40	CDGB	
NNC(=O)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2	18161917	LYIUVLMHHXZHBQ-RFZWMSCOSA-N	295.774	1.217	50	40	CDGB	
CCC/C=N/NC(=O)CCC(=O)N/N=C/CCC	5455119	RWXYDAYUNPNNJF-UTLPMFLDSA-N	254.334	1.571	50	40	CDGB	
O=C1OC(=O)[C@H]2[C@H]1[C@H]1C=C[C@@]2(CNc2ccccc2)O1	102166002	YKKQPWSHQGPICJ-BLTAXRJOSA-N	271.272	1.122	50	40	CDGB	
Cc1ccnn1CC(=O)N/N=C/c1ccc([N+](=O)[O-])s1	527308	QTXYQGLDEWJKRN-WUXMJOGZSA-N	293.308	1.312	50	40	CDGB	
CCC(=O)NNC(=O)c1cccc(Br)c1	246607	WGCSRMBLMMOSAD-UHFFFAOYSA-N	271.114	1.620	50	40	CDGB	
CCCCNC(=O)C(=O)N/N=C/c1ccccc1Cl	59386543	IWJRPKHGTNKPFK-CXUHLZMHSA-N	281.743	1.706	50	40	CDGB	
Cc1cc(C)nc(NNC(=O)c2cccc(N(C)C)c2)n1	29066108	PZWVSCRAMISFBC-UHFFFAOYSA-N	285.351	1.916	50	40	CDGB	
C[C@@H](O)C(=O)N/N=C/c1ccc(Cl)cc1Cl	59515350	DLBHDNIHABUMIQ-FSJWDVFWSA-N	261.108	1.824	50	40	CDGB	
O=C(CSCc1ccccc1)NNC(=S)NC1CC1	6529650	FDKDMBJLOGJWES-UHFFFAOYSA-N	295.433	1.578	50	40	CDGB	
Cc1ccc(C(=O)N/N=C\c2ccccc2O)cn1	4724700	RKMCNIPONBEULI-SXGWCWSVSA-N	255.277	1.860	50	40	CDGB	
C[C@@H]1CC(C)(C)N(CC(=O)NN)c2cc(F)ccc21	223829088	NZVZUUFOXZYYGI-SECBINFHSA-N	265.332	1.908	50	40	CDGB	
NNC(=O)c1cc(Br)nc(Br)c1	725343381	PJJXMPSHTRDJHY-UHFFFAOYSA-N	294.934	1.210	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)[C@H](O)c2ccccc2)o1	487244	OYUIHRPPJIPMRO-GULXKOIASA-N	258.277	1.772	50	40	CDGB	
CCC(CC)=NNC(=O)C(=O)Nc1ccccc1OC	5416797	ZRTPOHZAGOSBIH-UHFFFAOYSA-N	277.324	1.926	50	40	CDGB	
Cc1cccc(C)c1NC(=O)C(=O)N/N=C/c1ccco1	3178177	FWQKQKQJYRZZFH-CXUHLZMHSA-N	285.303	1.985	50	40	CDGB	
NC(=O)N/N=C/c1c(Cl)ncn1-c1ccccc1	40150490	YOZXMSMDEVZLJR-GIDUJCDVSA-N	263.688	1.528	50	40	CDGB	
COc1ccnc(NNC(=O)Cc2ccccc2F)n1	40510803	VHCNFBPJNPZMJN-UHFFFAOYSA-N	276.271	1.310	50	40	CDGB	
CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2CC2)cc1	586804	JTSIQRNMVRZUHG-UHFFFAOYSA-N	290.363	1.920	50	40	CDGB	
O=C(Cc1ccccc1F)NNC(=O)c1cccnc1	27763384	DBQXILFZMZYVAB-UHFFFAOYSA-N	273.267	1.224	50	40	CDGB	
O=C1C[C@@H]2CC[C@@H](I)[C@@H]2N1	54967653	XGDVTFSPDUYSFT-HBPOCXIASA-N	251.067	1.089	50	40	CDGB	
Cc1c(I)cccc1C(=O)NN	2580669	HHUGGRNOAQCXPD-UHFFFAOYSA-N	276.077	1.203	50	40	CDGB	
C#CCOc1ccc(/C=C(/C#N)C(=O)N(C)C)cc1OC	59334255	JSZXMPKGAPSXCK-LCYFTJDESA-N	284.315	1.702	50	40	CDGB	
N/C(CSS(=O)(=O)O)=N\Cc1cccs1	31723375	YAYHLUGBOYJMDE-UHFFFAOYSA-N	266.369	1.141	50	40	CDGB	
CCOC(=O)C(CCBr)C(=O)OCC	2578793	DORYQARRXSUUFM-UHFFFAOYSA-N	267.119	1.514	50	40	CDGB	
CCn1ncc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(C)c32)c1C	5130690	SUBLVRBBRPQICG-LBPRGKRZSA-N	284.323	1.461	50	40	CDGB	
Cc1cccc(C(=O)NNC(=O)c2ccccn2)c1	579297	LULNOIHNLQODFM-UHFFFAOYSA-N	255.277	1.465	50	40	CDGB	
CC(=O)OCCO[C@@H](CCl)CBr	2042613	UPZDBPNIWVTPPK-SSDOTTSWSA-N	259.527	1.568	50	40	CDGB	
C/C(N)=C(\C#N)C(=O)CSc1nc2ccccc2[nH]1	105808625	HHYISWSOJIVYGB-HJWRWDBZSA-N	272.333	1.980	50	40	CDGB	
O=C(OCCBr)[C@H]1CCCC[C@H]1C(=O)O	3843329	FASMJWBFIFTBBL-SFYZADRCSA-N	279.130	1.816	50	40	CDGB	
C[C@@H](C(=O)NNC(=O)c1ccc(F)cc1)n1ccnc1	44893014	FBGCSPVTGUOOQE-VIFPVBQESA-N	276.271	1.044	50	40	CDGB	
O=C(NNC(=S)NCc1ccco1)c1ccc(F)cc1	4672796	FICWUASMIVXROM-UHFFFAOYSA-N	293.323	1.728	50	40	CDGB	
COc1cccc(/C=N/NC(=O)CC2(C)OCCO2)c1O	408772644	GLXGFKKKGMYKAJ-OQLLNIDSSA-N	294.307	1.004	50	40	CDGB	
CS(=O)(=O)[C@@H](Br)[C@H](O)c1ccc(N)cc1	96519009	YDRLOURKZWDXNN-RKDXNWHRSA-N	294.170	1.068	50	40	CDGB	
Cn1ncc2c(NNC(=O)Cc3ccccc3)ncnc21	197895	JNQDEYJCINMXHF-UHFFFAOYSA-N	282.307	1.049	50	40	CDGB	
COc1cc(/C=C(\C#N)C(=O)NC(C)C)ccc1O	145725	AUWUFKPTHLCHHH-IZZDOVSWSA-N	260.293	1.832	50	40	CDGB	
C[C@H](O)C(=O)N/N=C/c1cccc(Cl)c1Cl	175692	LWYBHVJXUZJENJ-ZPORPUSKSA-N	261.108	1.824	50	40	CDGB	
CC(C)(C)OC(=O)OC(=O)N1CC[C@H](C(=O)O)C1	100048324	QXUNNVVSKDLGTR-ZETCQYMHSA-N	259.258	1.465	50	40	CDGB	
C[C@H](Cl)C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1	11859761	DJMDVHHWPGZWOQ-QMMMGPOBSA-N	290.772	1.503	50	40	CDGB	
N#CCCNNC(=O)c1cccc(Br)c1	4105454	JFCQJPCRPCSCCS-UHFFFAOYSA-N	268.114	1.597	50	40	CDGB	
CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NN	4690494	NMCLPGVGDPDRBD-JTQLQIEISA-N	269.732	1.084	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)C(=O)NCC(C)C)cc1	5543158	MNMJBNCPMKYMPK-CXUHLZMHSA-N	261.325	1.217	50	40	CDGB	
N#C/C(=C/c1cccc(Br)c1)C(N)=O	2795756	ZWGBENCUPVQXFC-YWEYNIOJSA-N	251.083	1.841	50	40	CDGB	
C[C@H](Cl)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1	32122757	WWJSQYTYYVIRAN-VIFPVBQESA-N	276.764	1.693	50	40	CDGB	in-vitro
COC(=O)NNC(=O)c1ccccc1Br	116462	OJIXUEOONOXCTQ-UHFFFAOYSA-N	273.086	1.450	50	40	CDGB	
O=S1(=O)CC[C@@H](SS(=O)(=O)c2ccccc2)C1	3158805	OQHDRKZTIUCKME-SECBINFHSA-N	292.403	1.296	50	40	CDGB	
O=C(N/N=C/c1c[nH]c2ccccc12)c1cc[nH]n1	5072204	RXWXVIDUNFJRST-LZYBPNLTSA-N	253.265	1.655	50	40	CDGB	
O=C(N/N=C\c1cccc([N+](=O)[O-])c1)c1ccccn1	33294586	NTDFFDPMTKZRJZ-DHDCSXOGSA-N	270.248	1.754	50	40	CDGB	
C/C(=N/NC(=O)Cc1cccn1C)c1ccncc1	33284592	QYDOPTDUFLGLKB-WJDWOHSUSA-N	256.309	1.503	50	40	CDGB	
O=C(CCl)N[C@H]1CCN(C(=O)OCc2ccccc2)C1	79392606	TXAFAKTYRPGJMT-LBPRGKRZSA-N	296.754	1.753	50	40	CDGB	
COC(=O)C1=C(CCl)NC(=O)N[C@@H]1c1ccc(C)o1	96515890	WCNDWDCXJHQFON-SNVBAGLBSA-N	284.699	1.608	50	40	CDGB	
CS(=O)(=O)[C@H](Br)[C@@H](O)c1ccc(F)cc1	96519030	QGRAWHFJIKRNIZ-IUCAKERBSA-N	297.145	1.625	50	40	CDGB	
O=C(N/N=C/c1ccc(O)cc1O)c1ccc2[nH]cnc2c1	548048	MVQARZBAZMLWSJ-CNHKJKLMSA-N	296.286	1.738	50	40	CDGB	
CC1=C[C@]2(C(=O)N(C)c3ccccc32)C(C#N)=C(N)O1	16607199	XTUYDPCLTAASSX-OAHLLOKOSA-N	267.288	1.529	50	40	CDGB	
Nc1nc(CCl)[nH]/c(=N\c2ccc(F)cc2)n1	18069096	ZEIVACZLRBMZJI-UHFFFAOYSA-N	253.668	1.497	50	40	CDGB	in-vitro
CCOC(=O)NNC(=O)[C@H](C)Oc1ccccc1Cl	32795756	MZHZDEUKRHEKRC-QMMMGPOBSA-N	286.715	1.885	50	40	CDGB	
CCOC(=O)NNC(=O)c1cccnc1SC	21771646	VNPCKXPQLKQMBI-UHFFFAOYSA-N	255.299	1.194	50	40	CDGB	
CC(C)NC(=O)CC(=O)N/N=C/c1cccs1	3057856	SPNGYMSSPIJTJG-KPKJPENVSA-N	253.327	1.113	50	40	CDGB	
O=C(CC(=O)N/N=C/c1ccco1)NCCc1ccccc1	59516045	ZWYOJPAJMWBAQH-LDADJPATSA-N	299.330	1.479	50	40	CDGB	
O=C1OC(=O)[C@H]2[C@H]1[C@@H]1[C@H]3[C@@H]4[C@H]5[C@@H]3[C@]13CCCC[C@@]53[C@H]42	104281442	OCGKLAPJHREOCD-JUCMRHKBSA-N	256.301	1.614	50	40	CDGB	
CCCCCC[C@H]1C[C@@H](/C(C)=N/NC(N)=O)OC1=O	13136591	BZWDETNHJPQLHP-BVLLQVSASA-N	269.345	1.933	50	40	CDGB	
COc1ccccc1/C=C(/C#N)C(=O)N1CCN(C)CC1	13882039	IAEIEVHTMVTSJJ-KAMYIIQDSA-N	285.347	1.376	50	40	CDGB	
COC(=O)NNS(=O)(=O)c1ccc2c(c1)CCCC2	7405554	RSVWZVXVTPPBNQ-UHFFFAOYSA-N	284.337	1.115	50	40	CDGB	
COCCNC(=O)/C(C#N)=C/c1ccc(Br)o1	408807286	GWKBXIGZMOYLCG-SOFGYWHQSA-N	299.124	1.712	50	40	CDGB	
O=C(N/N=C/c1ccc(F)s1)c1n[nH]cc1[N+](=O)[O-]	252480027	BSKYHJGHVBLZLE-QDEBKDIKSA-N	283.244	1.282	50	40	CDGB	
COc1cccc(/C=N/NC(=O)c2ccccc2O)c1O	259614	KCQDMSGXHYCRHZ-CXUHLZMHSA-N	286.287	1.870	50	40	CDGB	
CN(C(=O)CCCCCl)[C@@H]1CC[S@](=N)(=O)C1	725351180	JCPDVPCJGUFMIS-ABKXIKBNSA-N	266.794	1.673	50	40	CDGB	
C=CCNC(=O)CC(=O)N/N=C(\C)CCc1ccccc1	5288123	PRRLWWXGJOCVQJ-QGOAFFKASA-N	287.363	1.804	50	40	CDGB	
O=C(CNc1ccccc1)N/N=C/c1ccncc1	43225	HTBWNFFLHDWPKO-LICLKQGHSA-N	254.293	1.644	50	40	CDGB	
N#CCC(=O)N/N=C/c1c(O)ccc2ccccc12	59465336	ICUBQDFYDKWRHG-CXUHLZMHSA-N	253.261	1.909	50	40	CDGB	
C=CCNC(=S)NNC(=O)[C@H](C)Oc1ccccc1C	6789825	AYMCSXGIYKGAHY-NSHDSACASA-N	293.392	1.444	50	40	CDGB	
Cc1cc2c(c(=O)[nH]1)[C@H](c1ccncc1)C(C#N)=C(N)O2	18266065	RSTOIHAYBGDMEE-GFCCVEGCSA-N	280.287	1.297	50	40	CDGB	
NS(=O)(=O)c1ccc(-c2ccc(C(=O)Cl)o2)cc1	40538130	LLPTVGVIEQIQGR-UHFFFAOYSA-N	285.708	1.973	50	40	CDGB	
CC(C)N(c1ccc(C(=O)NN)cc1[N+](=O)[O-])C(C)C	226323501	GKPNUJVGMGEBDY-UHFFFAOYSA-N	280.328	1.822	50	40	CDGB	
Cc1ccsc1/C=N/NC(=O)CNC(=O)c1ccco1	4086445	WPJSQKZHCNKTAC-VIZOYTHASA-N	291.332	1.530	50	40	CDGB	
NC(=O)N/N=C/c1coc2ccc(Cl)cc2c1=O	552020	UILWRAYNVZWATQ-LNKIKWGQSA-N	265.656	1.449	50	40	CDGB	
O=S(=O)(CBr)CBr	4991518	WSPXNMKNKJDQGP-UHFFFAOYSA-N	251.927	1.106	50	40	CDGB	
COc1cccc(/C=N/NC(=O)CC2(C)OCCO2)c1	58915906	LDTQPFINBZRXBI-XNTDXEJSSA-N	278.308	1.298	50	40	CDGB	
CCOc1ccc(/C=N/NC(C)=O)cc1OCC	65997009	OEBMKOTUMXIOKC-NTEUORMPSA-N	250.298	1.954	50	40	CDGB	
COc1ccccc1/C=N/NC(=O)C[C@@H]1C(C)=NN=C1O	9329711	IYIYTRSDIMBJRD-OXFWXOROSA-N	288.307	1.498	50	40	CDGB	
CC(C)(C)c1ccc(C(=O)NNC(=O)CCl)cc1	4219090	YYEKYRASPNSQDE-UHFFFAOYSA-N	268.744	1.984	50	40	CDGB	
C[C@@H]1CCCC[C@H]1NC(=O)NNC(=O)c1ccoc1	95957104	ISWKLQWFRATETR-MWLCHTKSSA-N	265.313	1.802	50	40	CDGB	
COc1ccc(C(=O)N/N=C/c2ccco2)c(O)c1	409390495	DILHNOLLIPRHKJ-RIYZIHGNSA-N	260.249	1.758	50	40	CDGB	
CC(C)C[C@@H](N)C(=O)NNC(=O)OCc1ccccc1	141541072	PQUHXSPDFCXTIY-GFCCVEGCSA-N	279.340	1.317	50	40	CDGB	
COC(=O)[C@@H](CCBr)NC(=O)OC(C)(C)C	38190878	MBWPBNACYMMIKZ-SSDOTTSWSA-N	296.161	1.838	50	40	CDGB	
Cc1ccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)cc1	96270455	BAEWPUPLJLNPDC-LZYBPNLTSA-N	286.287	1.876	50	40	CDGB	
COc1cc(/C=C(\C#N)C(=O)N2CCOCC2)ccc1O	141753	IGSSODBJKOHOFC-XYOKQWHBSA-N	288.303	1.167	50	40	CDGB	
O=C(/C=C/c1ccccc1)NNC(=O)c1ccco1	320571	SVSKGPPHVILICE-CMDGGOBGSA-N	256.261	1.754	50	40	CDGB	
Cc1cc(C(=O)N/N=C/c2ccc(N(C)C)cc2)n[nH]1	8150213	AOWZSJXCNCKJCN-OQLLNIDSSA-N	271.324	1.548	50	40	CDGB	
CCOC(=O)/C(C#N)=C/c1cc2ccccc2[nH]c1=O	5398410	UHBVSNNGOBYITR-XYOKQWHBSA-N	268.272	1.998	50	40	CDGB	
COc1cc(C(=O)NN)ccc1OCc1cccnc1	226321244	KPVXPAKDOHJZBV-UHFFFAOYSA-N	273.292	1.273	50	40	CDGB	
O=C(C[C@H]1C[C@H]2CC[C@H]1C2)NNC(=O)c1cccnc1	105754676	UQKAARPSWMNGFL-GMXVVIOVSA-N	273.336	1.669	50	40	CDGB	
O=C(O)[C@@H]1CCC(=O)N1C(=O)[C@@H](Cl)c1ccccc1	1624945	RRHWHPBDIDCMAI-ONGXEEELSA-N	281.695	1.569	50	40	CDGB	
Cc1cc(C)nc(SCc2ccc(C(=O)NN)cc2)n1	3319657	BOBVTCLUZBIHND-UHFFFAOYSA-N	288.376	1.989	50	40	CDGB	
CCCNC(=S)NNC(=O)c1cccc(N(C)C)c1	6517351	SHEXXDFSYGYFJD-UHFFFAOYSA-N	280.397	1.272	50	40	CDGB	
CCOC(=N)CC(=O)N/N=C/c1ccc(N(C)C)cc1	101027997	JNNSGPJMKIPAFQ-PXLGEXPXSA-N	276.340	1.607	50	40	CDGB	
NC(=O)c1[nH]cnc1/N=N\N(CCCl)CCCl	104052411	XWRSGLHADOYUFN-PFONDFGASA-N	279.131	1.287	50	40	CDGB	
C[C@@H](Cl)C(=O)N(c1ccccc1)[C@H]1C=CS(=O)(=O)C1	7952289	YDSWFDANOLXVPB-PWSUYJOCSA-N	299.779	1.958	50	40	CDGB	
COC(=O)N/N=C/c1cc([N+](=O)[O-])cc(C)c1O	36079838	CVVCKLCBQPJGSO-VZUCSPMQSA-N	253.214	1.299	50	40	CDGB	
CCS(=O)(=O)[C@@H](Cl)C(=O)c1ccc(OC)cc1	96517822	HXERGSIUEOYNFT-LLVKDONJSA-N	276.741	1.878	50	40	CDGB	
CCN(CC)C(=O)[C@@H]1C[C@@H]1I	97446505	ZFCGMGMQICLJSS-RQJHMYQMSA-N	267.110	1.678	50	40	CDGB	
CCOc1ccc(/C=N/NC(=O)c2ccn(C)n2)cc1O	132200	FCGGVJVSSNDWAT-OQLLNIDSSA-N	288.307	1.288	50	40	CDGB	
COOc1cccc(B2OC(C)(C)C(C)(C)O2)c1	169746974	FIDLPVNQRFQSHU-UHFFFAOYSA-N	250.103	1.926	50	40	CDGB	
C/C(N)=C(\C#N)C(=O)COC(=O)[C@@]1(C)CC1(Cl)Cl	104726789	JJBWSJUDLCFAQK-JYESYGNLSA-N	291.134	1.439	50	40	CDGB	
CCOC(=O)N/N=C/c1cc(OC)ccc1OC	1029656	WLEJKVLYOGDZGL-MDWZMJQESA-N	252.270	1.784	50	40	CDGB	
N#CC(C#N)=C(N)[C@]1(C#N)O[C@H]1c1cccc([N+](=O)[O-])c1	35324038	BTSSXYMOYDDSNZ-STQMWFEESA-N	281.231	1.188	50	40	CDGB	
O=C(NNC(=O)C1(c2ccccc2)CCC1)c1ccccn1	29505390	BPPRZZSJIIWRDZ-UHFFFAOYSA-N	295.342	1.965	50	40	CDGB	
CC1(C)[C@@]2(CBr)CC[C@@]1(C(=O)O)C(=O)C2=O	100836925	HPHNTYFLJKOTSD-MNOVXSKESA-N	289.125	1.411	50	40	CDGB	
O=C(NNC(=O)c1cc(F)ccc1F)c1cccc(O)c1	9376769	CZWNMBWKBPKZLD-UHFFFAOYSA-N	292.241	1.745	50	40	CDGB	
C=CCNC(=S)NNC(=O)COc1cccc(C)c1C	6789381	YYPCSDWXMKILEK-UHFFFAOYSA-N	293.392	1.364	50	40	CDGB	
CC(/C=C/c1ccccc1)=N\NC(=O)Cn1cncn1	4879149	SNZOOXVKWUNHJR-VGMCZUJFSA-N	269.308	1.484	50	40	CDGB	
CCCCOC(=S)N[C@H]1CS(=O)(=O)C[C@@H]1Cl	40167630	KFCXDAWOQJHYES-YUMQZZPRSA-N	285.818	1.082	50	40	CDGB	
CC[C@@H](C)n1c(CCl)cnc1S(C)(=O)=O	47219299	RLBLMGPYRVVBHM-SSDOTTSWSA-N	250.751	1.996	50	40	CDGB	
COc1cc(N2CCCCC2)c([N+](=O)[O-])cc1C(=O)NN	45957662	JGYIAQOQGZVBSK-UHFFFAOYSA-N	294.311	1.197	50	40	CDGB	
COc1ccc(Cl)cc1-n1cccc1C(=O)NN	223736239	GZTQBYSYZVHKJK-UHFFFAOYSA-N	265.700	1.743	50	40	CDGB	
NNC(=O)c1snnc1-c1ccc(Br)cc1	225310323	MNRRAGFPISFEHZ-UHFFFAOYSA-N	299.153	1.571	50	40	CDGB	
COc1cc(/C=N/NC(N)=O)c(Br)cc1O	13746981	AVYYZGKJAQCSIX-UUILKARUSA-N	288.101	1.166	50	40	CDGB	
COc1ccc(/C=N/NC(C)=O)c(OC)c1OC	5383047	ZCPOBECIXKYWNC-NTUHNPAUSA-N	252.270	1.182	50	40	CDGB	
CC(=O)NNC(=O)CSc1nc2ccccc2s1	10218673	JXUCZUCUEQCHLX-UHFFFAOYSA-N	281.362	1.556	50	40	CDGB	
NNC(=O)C12C[C@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2	100146362	LYIUVLMHHXZHBQ-ACXUVZMJSA-N	295.774	1.217	50	40	CDGB	
Cc1ccccc1OCC(=O)N/N=C/c1cccn1C	550022	ABIBSSVAVJEWGM-MHWRWJLKSA-N	271.320	1.863	50	40	CDGB	
CCSS[C@@]12CCCN1C(=O)[C@@H]1CCCN1C2=O	1563007	OXORCPNJJMMSCD-JOYOIKCWSA-N	286.422	1.711	50	40	CDGB	
C[C@@H](NC(=O)C(=O)N/N=C/c1ccncc1)c1ccccc1	4838954	MHMVPXHNIAWGHI-MBNTZHJCSA-N	296.330	1.409	50	40	CDGB	
CC(C)OC(=O)NN(C(=O)OC(C)C)C1CCNCC1	4985237	RDIMQOIVLKIMGF-UHFFFAOYSA-N	287.360	1.635	50	40	CDGB	
COC(=O)/C(C#N)=C\NC(=S)Nc1ccccc1	104304105	UZBKALPABRYUON-HJWRWDBZSA-N	261.306	1.553	50	40	CDGB	
Cc1ccc(C(=O)N2CCN(C(=O)CCl)CC2)cc1	2456290	GARLRMKODKBWNN-UHFFFAOYSA-N	280.755	1.518	50	40	CDGB	
CCn1c(C)nc2cc(C(=O)NNC(=S)NC)ccc21	7522619	FYIDKGROEURFCV-UHFFFAOYSA-N	291.380	1.103	50	40	CDGB	
NNC(=O)c1nc(-c2ccccc2Br)no1	78404318	ZATVSSWDUVTXTA-UHFFFAOYSA-N	283.085	1.103	50	40	CDGB	
CC(=O)N1CCC[C@H](CI)C1	79436841	UZNGRGPGIATBFB-MRVPVSSYSA-N	267.110	1.680	50	40	CDGB	
CC(C)C[C@@H](NC(=O)c1ccccc1Cl)C(=O)NN	85400236	CMCIYDNTFFIPBM-LLVKDONJSA-N	283.759	1.474	50	40	CDGB	
CS(=O)(=O)c1ccc(F)c(C(=O)CBr)c1	169807141	GBNMWEACWQDVSI-UHFFFAOYSA-N	295.129	1.807	50	40	CDGB	
N#C/C(=C\c1ccc(N2CCOCC2)cc1)C(=O)NC1CC1	34070	OBLWYMWOQOJLDK-SDNWHVSQSA-N	297.358	1.709	50	40	CDGB	
NC(=O)N/N=C\c1ccc(Br)cc1O	17288323	UNMOBCZPMVQKEL-WCIBSUBMSA-N	258.075	1.157	50	40	CDGB	
O=C1Nc2ccccc2/C1=N\NC(=O)[C@H](O)c1ccccc1	359249	QDRYTWDRKXNYJF-CQSZACIVSA-N	295.298	1.193	50	40	CDGB	
O=C(Nc1ccccc1)N[C@@H]1CS(=O)(=O)C[C@H]1Cl	4831954	WDOATTIPRJSJMN-NXEZZACHSA-N	288.756	1.213	50	40	CDGB	
N#CC1=C(N)n2ncc(C#N)c2N[C@H]1c1ccccc1	4089311	DAWZOECERNMKIK-LBPRGKRZSA-N	262.276	1.572	50	40	CDGB	
N#C/C(=C1/CCCN1)S(=O)(=O)c1cc(F)ccc1F	98212078	RMAMDWGXVGEJPB-ZRDIBKRKSA-N	284.287	1.857	50	40	CDGB	
CS(=O)(=O)[C@@H](Cl)[C@H](O)c1cccc([N+](=O)[O-])c1	96518857	UQCYWZZQBSQPBK-RKDXNWHRSA-N	279.701	1.238	50	40	CDGB	
COc1cc(O)cc(C[C@@H](O)C[C@@H](O)C(Cl)Cl)c1	85907287	MMMZDSQYAMMVEG-MWLCHTKSSA-N	295.162	1.859	50	40	CDGB	biogenic,in-vitro
N#CCC(=O)N/N=C/c1ccc(OC2CSC2)cc1	247114	LTDZPRPZBPWHAV-VIZOYTHASA-N	275.333	1.545	50	40	CDGB	
N#C/C(=C\n1c(S)nc2ccc([N+](=O)[O-])cc21)C(N)=O	1636716	JSMXIKIHTMCPFU-AATRIKPKSA-N	289.276	1.083	50	40	CDGB	
Cc1cc(C(=O)NNC(=O)c2ccccn2)c(C)n1C1CC1	29483360	GBWKFKZEPSXYSF-UHFFFAOYSA-N	298.346	1.910	50	40	CDGB	
Cc1occc1C(=O)NNC(=S)NCc1ccccc1	8855164	KWFGFUZPLHFKBZ-UHFFFAOYSA-N	289.360	1.897	50	40	CDGB	
Nc1ccccc1C(=O)N/N=C\c1cccc([N+](=O)[O-])c1	31778571	YMEHJGVLABLNNL-SXGWCWSVSA-N	284.275	1.941	50	40	CDGB	
Cc1nc2sc3c(c2c(=O)n1NC(=O)CCl)CCC3	36610903	BMDMUMFPDAXGJT-UHFFFAOYSA-N	297.767	1.564	50	40	CDGB	
C[C@@H]1C[C@H]1C(=O)NNC(=O)Cc1ccc(F)cc1	21969018	LJIZTOLZASEEPX-LDYMZIIASA-N	250.273	1.172	50	40	CDGB	
O=C(O)c1ccccc1C(=O)NNC(=O)[C@@H]1CC12CCC2	22017699	YCMOXWKCHCXSGT-NSHDSACASA-N	288.303	1.336	50	40	CDGB	
C[C@@H](NC(=O)NNC(=O)c1ccccc1)c1ccccn1	29730057	DOMACFSSXFQDQP-LLVKDONJSA-N	284.319	1.787	50	40	CDGB	
Cn1cccc1CC(=O)N/N=C\c1ccccc1F	5010162	BRWCXONPDJUABH-YBEGLDIGSA-N	259.284	1.857	50	40	CDGB	
Cn1cccc1CC(=O)N/N=C\c1ccc(F)cc1	31841434	FLLGMNFXHJEGDR-YBEGLDIGSA-N	259.284	1.857	50	40	CDGB	
N#Cc1ccc(/C=N/NC(=O)c2cn3c(n2)CCCC3)cc1	43761235	CLILXCBSFZLAFR-VCHYOVAHSA-N	293.330	1.855	50	40	CDGB	
Cc1c(OCc2ccccc2)ccc(B(O)O)c1C	675082204	WPXMRCUTKIIJKY-UHFFFAOYSA-N	256.110	1.562	50	40	CDGB	
COC(=O)N[C@H]1CC=CC[C@@H]1I	5049153	DNCIBAZYUKVQIF-BQBZGAKWSA-N	281.093	1.865	50	40	CDGB	
Cc1cc(C)n(CC(=O)N/N=C/c2ccc(C)o2)n1	188791	AWQLQYCNPCNDQG-VGOFMYFVSA-N	260.297	1.552	50	40	CDGB	
CCOc1ccccc1/C(=C/C#N)NCC(=O)OC	57509329	QEEBJXIDJZKHPU-WQLSENKSSA-N	260.293	1.712	50	40	CDGB	
O=C[C@H](Br)CN1C(=O)c2ccccc2C1=O	62152620	KOEWKJNJIVWJBL-SSDOTTSWSA-N	282.093	1.245	50	40	CDGB	
Cn1nc(C2CC2)c2c(C(=O)NN)cc(C3CC3)nc21	4294076	RYFVBMKXEOTJHA-UHFFFAOYSA-N	271.324	1.327	50	40	CDGB	
COc1ccccc1/C=C/C=N\NC(=O)c1cnccn1	4482698	AAJLRXQUJXOGTL-VDZUBFLMSA-N	282.303	1.914	50	40	CDGB	
CCN(CC)C(=O)C(=O)N/N=C(\C)CCc1ccccc1	4699464	ATHNALFAPFYJLO-GHRIWEEISA-N	289.379	1.980	50	40	CDGB	
CCOC(=O)C/C(C)=N/NC(=O)c1cccs1	4656931	RUYDZJYXBJPKIK-XYOKQWHBSA-N	254.311	1.807	50	40	CDGB	
NNC(=O)c1c[nH]c2ccc(C(F)(F)F)cc2c1=O	40175515	WZXXWYZXRGFFFI-UHFFFAOYSA-N	271.198	1.150	50	40	CDGB	
CC(C)C(=O)N/N=C1\C(=O)Nc2c(F)cc(F)cc21	223752462	XOTQZXWANDURQK-UHFFFAOYSA-N	267.235	1.393	50	40	CDGB	
C[C@H]1CC(C)(C)N(CC(=O)NN)c2cc(F)ccc21	223829149	NZVZUUFOXZYYGI-VIFPVBQESA-N	265.332	1.908	50	40	CDGB	
CCS(=O)(=O)[C@@H](Br)C(=O)C1CC1	96517902	VPXXZHJPYGZHQL-SSDOTTSWSA-N	255.133	1.121	50	40	CDGB	
C[C@]1(OCc2ccccc2)OC(N)=C(C#N)C1=C(C#N)C#N	100240587	BTDLMULHNBULGQ-INIZCTEOSA-N	292.298	1.987	50	40	CDGB	
COc1ccc(/C(=N/NC(N)=O)c2ccccc2)c(O)c1	3010332	XALFCKVHPBANAA-SAPNQHFASA-N	285.303	1.822	50	40	CDGB	
C/C(=N\NC(=O)Cc1cc(O)n[nH]1)c1ccccc1	16804973	ACDVPUVFIJDOEQ-NTEUORMPSA-N	258.281	1.198	50	40	CDGB	
Cc1cccc(C(=O)NNC(=O)c2ccccc2O)c1	325146	CERDTUOSIGOULG-UHFFFAOYSA-N	270.288	1.775	50	40	CDGB	
COCCNC(=S)NNC(=O)c1cccc(Cl)c1	7062655	UEMBOKCJJXDMNO-UHFFFAOYSA-N	287.772	1.095	50	40	CDGB	
CC(C)(C)OC(=O)OC(=O)N1CC[C@@H](C(=O)O)C1	100048303	QXUNNVVSKDLGTR-SSDOTTSWSA-N	259.258	1.465	50	40	CDGB	
CC(C)(C)c1ccc(C(=O)NNC(=O)/C=C/C(=O)O)cc1	2777347	CGICBVBHCHAUCI-CMDGGOBGSA-N	290.319	1.386	50	40	CDGB	
NNC(=O)c1cc(C2CC2)nc2onc(C3CC3)c12	12395107	CPWPVXHUPVKKAO-UHFFFAOYSA-N	258.281	1.581	50	40	CDGB	
CCc1ccc(OCC(=O)NNC(=O)c2cccnc2)cc1	12909179	MTJGJCFHTJWXTA-UHFFFAOYSA-N	299.330	1.484	50	40	CDGB	
CCOC(=O)c1ccc(O)c(NC(=O)CCl)c1	15019455	BNOJCASUIXJSBV-UHFFFAOYSA-N	257.673	1.746	50	40	CDGB	in-vitro
CCOc1cc2c(cc1/C=N/NC(C)=O)OCO2	409017729	VRUKOPMVPPJLJU-AWNIVKPZSA-N	250.254	1.284	50	40	CDGB	
COc1ccc(/C=N\NC(=O)c2ccncc2)cc1	31720647	MYEHAWYWNFNHPT-YBEGLDIGSA-N	255.277	1.854	50	40	CDGB	
N#CC1=C(N)O[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H]1C#N	390822596	DPKQWBTZLLUSPQ-KOLCDFICSA-N	256.221	1.500	50	40	CDGB	
N#CC1=C(N)OC2=C(C(=O)OC2)[C@@H]1c1ccccc1Cl	5679907	SZPBJPGFDRFSAR-LLVKDONJSA-N	288.690	1.959	50	40	CDGB	
CC1=C(C#N)C(=O)NC(=O)/C1=C\Nc1cccc(C(=O)O)c1	16694135	VSHMYYVQNCNAGA-GHXNOFRVSA-N	297.270	1.177	50	40	CDGB	
Cc1ccc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)cc1	4713331	PCZNMHPAUDCILP-MDWZMJQESA-N	293.330	1.702	50	40	CDGB	
NNC(=O)c1ccc(Cn2nnc3ccccc32)cc1	34925593	TZVOVBAYOUTXJE-UHFFFAOYSA-N	267.292	1.083	50	40	CDGB	
Cc1cc(C)n(CC(=O)N/N=C2\C[C@H]3C=CC[C@@H]23)n1	8513306	OBBLDINCVVWNCZ-IDNUSFOCSA-N	258.325	1.568	50	40	CDGB	
O=C(CC(=O)N/N=C\c1ccco1)NCc1ccccc1	59444836	QEFAEJGIZPRDAT-BOPFTXTBSA-N	285.303	1.436	50	40	CDGB	
Cc1cc2c(c(=O)n1C)[C@H](c1ccccc1)C(C#N)=C(N)O2	2355195	PMOWUAGJAHBZFT-CQSZACIVSA-N	293.326	1.912	50	40	CDGB	
CNC(=O)C(=O)N/N=C/c1cccc2ccccc12	59517048	ZEYVIXQGBABNHB-CXUHLZMHSA-N	255.277	1.036	50	40	CDGB	
O=C(N/N=C\c1ccc(F)cc1)c1csnn1	29763473	SEEZAERQTPGDHV-XGICHPGQSA-N	250.258	1.441	50	40	CDGB	
O=C(CCCl)NC1CCC(NC(=O)CCCl)CC1	2751485	PWIOLGTXDQQFRL-UHFFFAOYSA-N	295.210	1.788	50	40	CDGB	
Cn1cc(/C=C(\C#N)C(=O)NCCc2ccccc2)cn1	14177362	FYXHCASYCHAMAF-OQLLNIDSSA-N	280.331	1.686	50	40	CDGB	
NC1=N/C(=N\NC(=O)c2ccccc2O)c2ccccc21	6455101	WPKAEJLIXKEGSB-UHFFFAOYSA-N	280.287	1.203	50	40	CDGB	
COC(=O)NNC(=S)Nc1ccc(OC(F)F)cc1	5694587	YQQUVIBJESHKLP-UHFFFAOYSA-N	291.279	1.845	50	40	CDGB	
CC(C)CC(=O)NNS(=O)(=O)c1cccc(F)c1	7386695	WLGKQUJJYVOPRO-UHFFFAOYSA-N	274.317	1.181	50	40	CDGB	
N#Cc1cccnc1N1CCC(NC(=O)CCl)CC1	43220336	DTUZBCPSNDKVIO-UHFFFAOYSA-N	278.743	1.277	50	40	CDGB	
Cc1nc2c(o1)NC(N)=C(C#N)[C@H]2c1c[nH]nc1C	5687138	NRTAMCLVSKMWOR-VIFPVBQESA-N	256.269	1.266	50	40	CDGB	
OB(O)c1c(Br)cc(F)cc1C(F)(F)F	1848351043	BPDYJQJPQIEQHQ-UHFFFAOYSA-N	286.815	1.287	50	40	CDGB	
CC(C)(C)OC(=O)N1CCC(C[C@H](O)C#N)CC1	100458504	FVBVBNNQZAWHNR-NSHDSACASA-N	254.330	1.908	50	40	CDGB	
Nc1nonc1C(=O)N/N=C/c1ccc(Cl)cc1	501074	MCYAXSIKGGANGY-WLRTZDKTSA-N	265.660	1.069	50	40	CDGB	
CC(C)NC(=S)NNC(=O)c1cc2ccccc2o1	13955923	KNGYMXMEKISNIB-UHFFFAOYSA-N	277.349	1.950	50	40	CDGB	
NC(=O)C(=O)N/N=C/C(c1ccccc1)c1ccccc1	5752630	JVUDLCBFFNBIEQ-WOJGMQOQSA-N	281.315	1.406	50	40	CDGB	
O=C1NC(=O)[C@@H](c2ccccc2)[C@H]1Br	117747953	QOLORTABSNRPHO-JGVFFNPUSA-N	254.083	1.190	50	40	CDGB	
Cn1nccc1CO[C@@H](CCl)CBr	110748291	JVBMEUDAICDCAH-MRVPVSSYSA-N	267.554	1.939	50	40	CDGB	
CCOC(=O)c1cc(C(=O)Cl)n(CC(F)F)n1	408717848	XRWWMACSTWPCNJ-UHFFFAOYSA-N	266.631	1.704	50	40	CDGB	
Cc1cc(C(=O)NNC(=O)CSC(C)C)c(C)o1	23114209	MOZFRCJMUOOPTM-UHFFFAOYSA-N	270.354	1.799	50	40	CDGB	
C[C@H](Br)C(=O)C(=O)[C@@H](C)Br	4529540	QISBUOBKMZFWRW-ZXZARUISSA-N	271.936	1.691	50	40	CDGB	
O=C(NCCCl)c1c(O)c2ccccc2[nH]c1=O	6446920	ICVYJCWUROQQQO-UHFFFAOYSA-N	266.684	1.202	50	40	CDGB	
NNC(=O)c1nnc2sc(-c3cccc(Cl)c3)nn12	57332644	VRFMNBZIZOGQAX-UHFFFAOYSA-N	294.727	1.110	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)COc2ccc(C#N)cc2)o1	3277304	XQYQKPZEAHMLKX-RQZCQDPDSA-N	283.287	1.989	50	40	CDGB	
Cc1ccc2c(c1)/C(=N\NC(=O)c1ccccc1O)C(=O)N2	13564422	NLODUSFSEKFMSX-UHFFFAOYSA-N	295.298	1.787	50	40	CDGB	
CC(C)C(=O)NNC(=O)CCOc1ccccc1	6559980	RVZCJOKOCWVVRG-UHFFFAOYSA-N	250.298	1.259	50	40	CDGB	
Cc1ccc(S(=O)(=O)N(C)C)cc1N=C=S	5516884	HLOOIKJIWCESDM-UHFFFAOYSA-N	256.352	1.980	50	40	CDGB	
C/C(CC(O)(C(F)(F)F)C(F)(F)F)=N/NC(N)=O	5503167	IYPWRMBIPMZJCT-CQPUUCJISA-N	281.156	1.276	50	40	CDGB	
COC(=O)C1=C(NC(=O)CCCCl)CCS1	4072378	KTURFBBAZHJGMA-UHFFFAOYSA-N	263.746	1.643	50	40	CDGB	
Cc1ccc(NNC(=O)CN2CSCC2=O)cc1Cl	30552825	JTKVTUUBTVNAOW-UHFFFAOYSA-N	299.783	1.624	50	40	CDGB	
Cc1nn2c(O)c(C(=O)NN)cnc2c1-c1ccccc1	30874399	HULUQOQWFNQMHF-UHFFFAOYSA-N	283.291	1.014	50	40	CDGB	
NC(=O)[C@H](NNC(=O)c1ccc(F)cc1)c1ccccc1	32903025	ASVHTYHYVFQSPG-CYBMUJFWSA-N	287.294	1.287	50	40	CDGB	
COc1cccc(C(=O)Nc2ccc(CC(=O)NN)cc2)c1	225315691	CARGHYRWHSGVOS-UHFFFAOYSA-N	299.330	1.480	50	40	CDGB	
CC(C)NC(=O)/C(C#N)=C/c1ccc(N2CCOCC2)o1	139434	DAGDAASQCHYNAV-FMIVXFBMSA-N	289.335	1.548	50	40	CDGB	
CC(=O)OC1=N[C@H](O)C(Cl)(Cl)C[C@@H]1Cl	494955	AMBWQRMXXAOXMG-UJURSFKZSA-N	260.504	1.451	50	40	CDGB	
Cc1occc1C(=O)NNC(=O)c1ccccc1[N+](=O)[O-]	358407	JJQXMMCUKUCNJN-UHFFFAOYSA-N	289.247	1.571	50	40	CDGB	
COc1ccc(O)c(/C=N/NC(=O)c2ccccn2)c1	1029389	KMSKHBPPGNHFJJ-CXUHLZMHSA-N	271.276	1.560	50	40	CDGB	
CC1=C/C(=N\NC(=O)C(=O)N/N=C2\C=C(C)CC2)CC1	6674508	SBTWBOCVPJZATR-NFLUSIDLSA-N	274.324	1.411	50	40	CDGB	
O=C(CCc1nc2ccccc2[nH]1)NNC(=O)C1CC1	29509350	CELHLRPMLCHNDM-UHFFFAOYSA-N	272.308	1.053	50	40	CDGB	
CCn1c(C)nc2cc(C(=O)NNC3=NCCC3)ccc21	3207898	CFZWAXTZJQUCJT-UHFFFAOYSA-N	285.351	1.791	50	40	CDGB	
C[C@H](Cl)C(=O)N1CCN(c2ccccc2)CC1	8191157	HDKSOPQCJNILPU-NSHDSACASA-N	252.745	1.963	50	40	CDGB	
O=C(NNC(=O)c1ccccc1C(=O)O)c1ccco1	409379440	XOMSVZNXUSTZDS-UHFFFAOYSA-N	274.232	1.053	50	40	CDGB	
N/C(=N\NC(=O)c1ccc(N)cc1)c1ccccc1	31813354	ADHIWJXIAAPHGZ-UHFFFAOYSA-N	254.293	1.319	50	40	CDGB	
Cc1c(C(=O)NNC(=O)c2ccco2)cccc1[N+](=O)[O-]	5724493	XKFGCQQTRHZSOE-UHFFFAOYSA-N	289.247	1.571	50	40	CDGB	
CCOC(=O)C(=O)N/N=C(/c1ccccc1)c1cccnc1	5457342	WGZZBRSEDBTCOV-JXAWBTAJSA-N	297.314	1.513	50	40	CDGB	
CC(C)CC(=O)N1CCN(C(=O)[C@@H](C)Cl)CC1	20181311	SERKHUFJTXHIEY-SNVBAGLBSA-N	260.765	1.331	50	40	CDGB	
COCc1n[nH]c2c1[C@H](c1cccnc1)C(C#N)=C(N)O2	4457569	KRDRJNGFACSCTG-LLVKDONJSA-N	283.291	1.169	50	40	CDGB	
CC(C)Oc1ccc([C@H](CC(=O)O)C(=O)NN)cc1	3863646	LCUIZZBZWZNCDZ-NSHDSACASA-N	266.297	1.022	50	40	CDGB	
O=C(CN1CCCCC1)N/N=C/c1ccc(C(=O)O)cc1	408768125	CDIWSVYSVJHVRM-MHWRWJLKSA-N	289.335	1.321	50	40	CDGB	
CS(=O)(=O)[C@H](Cl)[C@@H](O)c1cccc(Cl)c1	96518838	DXXIRJFXKWJQKH-IUCAKERBSA-N	269.149	1.983	50	40	CDGB	
C[n+]1cccc([C@@H]2C(C#N)=C(N)Oc3cc(O)ccc32)c1	500497	AMQUDMQMKDSIKA-HNNXBMFYSA-O	280.307	1.435	50	40	CDGB	
Cn1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cn1	985317	GWOCWMIQBXVENT-AWNIVKPZSA-N	273.252	1.092	50	40	CDGB	
CC(C)C[C@H](N)C(=O)N/N=C/c1cccc2nccnc12	1872638	KOKVKTKENGJETE-BFNDQCEFSA-N	285.351	1.453	50	40	CDGB	
Cc1noc(C)c1CC(=O)NNC(=O)c1ccccc1O	9365560	FOVZCXAROJGWGJ-UHFFFAOYSA-N	289.291	1.001	50	40	CDGB	
COC(=O)C[C@@H](NC(=O)CCl)c1ccc2c(c1)OCO2	5879463	FPNQAGHZVASALV-SECBINFHSA-N	299.710	1.375	50	40	CDGB	
Cc1ccc(CNC(=O)C(=O)N/N=C/c2ccccc2)cc1	6998824	YQKMVBOPBAJQSN-XDHOZWIPSA-N	295.342	1.762	50	40	CDGB	
N#C/C(=C/c1ccc(O)c(Cl)c1)C(=O)N1CCOCC1	408777174	WCHQWQYZKRZPFM-XFFZJAGNSA-N	292.722	1.811	50	40	CDGB	
CC(C)(C)OC(=O)NC[C@H](O)CBr	116856390	PNABKMJONOAWKY-ZCFIWIBFSA-N	254.124	1.267	50	40	CDGB	
N#C/C(=C\c1ccc(O)c([N+](=O)[O-])c1)C(=O)N1CCCC1	16438150	NKZZOAYNKAJZEP-YRNVUSSQSA-N	287.275	1.830	50	40	CDGB	
O=C(NNC(=O)C(F)(F)F)c1ccccc1Cl	493346	CRCDOWQINYUNLG-UHFFFAOYSA-N	266.606	1.663	50	40	CDGB	
CCCOC[C@@H](O)C[C@H](Cc1ccccc1)C(=O)NN	2232709	FNGRCNODTJAFTD-KBPBESRZSA-N	280.368	1.013	50	40	CDGB	
CS(=O)(=O)[C@@H](Cl)C(=O)c1cccc([N+](=O)[O-])c1	96517760	VDKXDMVSWQQXGC-SECBINFHSA-N	277.685	1.387	50	40	CDGB	
N#CC1=C(S)NC(=O)C[C@H]1c1ccccc1[N+](=O)[O-]	15356998	NJMGOOIYUKNCMU-QMMMGPOBSA-N	275.289	1.863	50	40	CDGB	
C[C@H]1C[C@H]1C(=O)NNC(=O)c1ccc(Br)cc1	17330731	HPAIGOCGEIBNLL-OIBJUYFYSA-N	297.152	1.866	50	40	CDGB	
Cc1ccc(O[C@H](C)C(=O)NN)c(Br)c1	120426	ZMDXXSACFSCOEG-SSDOTTSWSA-N	273.130	1.515	50	40	CDGB	
COc1cccc(C(=O)NN=C2CCN(C)CC2)c1	55074124	SEUVJYGEAGGPFP-UHFFFAOYSA-N	261.325	1.507	50	40	CDGB	
Cc1ccc(C)c(OCC(=O)NNC(=O)C2CCC2)c1	3559997	PADYRKYZGFKFMT-UHFFFAOYSA-N	276.336	1.630	50	40	CDGB	
C/C(=N\NC(=O)c1ccccn1)c1ccc(O)cc1O	4535018	NHEVYEAQVUYHKC-CXUHLZMHSA-N	271.276	1.647	50	40	CDGB	
CCCNC(=O)C(=O)N/N=C/c1ccc(Cl)cc1	3009102	TVMBLUIVNPIZHA-OVCLIPMQSA-N	267.716	1.316	50	40	CDGB	
CNC(=S)NNC(=O)c1cc(Br)cs1	2788550	NSEXESRHSGJIQN-UHFFFAOYSA-N	294.199	1.249	50	40	CDGB	
Cc1ccnc(SCc2ccc(C(=O)NN)cc2)n1	104366545	BNAKMEUIYANEGF-UHFFFAOYSA-N	274.349	1.681	50	40	CDGB	
Cc1cc(C(=O)NNC(=O)C2CCCC2)c(C)o1	3410697	WQLPFSVAWDLWNE-UHFFFAOYSA-N	250.298	1.848	50	40	CDGB	
CC(=O)NCCCSSCCCNC(C)=O	95469418	QCNHLKQMNXAMQR-UHFFFAOYSA-N	264.416	1.420	50	40	CDGB	
C[C@@H](Cl)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	3887591	AHLZQILQSHNWEJ-MRVPVSSYSA-N	290.772	1.503	50	40	CDGB	
CCN(CC)C(=O)C(=O)N/N=C/c1ccc(C)cc1	4699469	OSRPRXZGTGECPA-XNTDXEJSSA-N	261.325	1.314	50	40	CDGB	
C/C(=N/NC(=O)C(N)=O)C12CC3CC(CC(C3)C1)C2	5725160	MLCLYYSEMKDMRM-PXNMLYILSA-N	263.341	1.180	50	40	CDGB	
CSc1ncc(C(=O)NNc2ccccc2)cn1	408533210	QCJAXEDDCNKRBX-UHFFFAOYSA-N	260.322	1.955	50	40	CDGB	
Cc1nc2ccc(Br)cn2c1C(=O)NN	82694448	TUPIBUUNRDUANB-UHFFFAOYSA-N	269.102	1.009	50	40	CDGB	
CC(=O)Oc1nc(CBr)ccc1C#N	98071613	KRLBCAXBCMWUII-UHFFFAOYSA-N	255.071	1.773	50	40	CDGB	
COc1ccc(C(=O)N/N=C/c2ccccn2)cc1	175068	UQGJPFVQOTZTCV-MHWRWJLKSA-N	255.277	1.854	50	40	CDGB	
CC/C(C)=N/NC(=O)CCC(=O)NCc1ccccc1	4548324	OTCSKLHGKPAAGS-SFQUDFHCSA-N	275.352	1.985	50	40	CDGB	
COC(=O)c1ccc(CNC(=O)[C@H](C)Cl)cc1	32626729	IZDWLSJOGMNKOY-QMMMGPOBSA-N	255.701	1.717	50	40	CDGB	in-vitro
CCC[C@@H]1C(C#N)=C(N)Oc2cc(C)n(C)c(=O)c21	2228765	OVUCRZJXQPDXDI-SECBINFHSA-N	259.309	1.664	50	40	CDGB	
O=C(Cl)COc1ccc(OCC(=O)Cl)cc1	118076127	FUWCOOOJEXYFSD-UHFFFAOYSA-N	263.076	1.975	50	40	CDGB	
O=C(Cc1ccsc1)NNC(=O)c1ccccc1O	12853721	APSIJYXVHNDPJR-UHFFFAOYSA-N	276.317	1.457	50	40	CDGB	
CCc1[nH]nc2c1[C@@H](c1ccncc1)C(C#N)=C(N)O2	4092512	SRMICTKQFGJSHB-NSHDSACASA-N	267.292	1.585	50	40	CDGB	
CCOC(=O)N1CCC(=NNC(=O)c2ccncc2)CC1	5444598	SNMPZLJONWVIFT-UHFFFAOYSA-N	290.323	1.420	50	40	CDGB	
CC(=O)N(C[C@@H]1CCCN1C(=O)CCl)C(C)C	79417056	NHODENQQUUPUKR-NSHDSACASA-N	260.765	1.473	50	40	CDGB	
CN(C[C@@H]1CCN(C(=O)CCl)C1)C(=O)OC(C)(C)C	79408721	RQMRSHLXOMNULD-JTQLQIEISA-N	290.791	1.941	50	40	CDGB	
C[Si](C)(C)Oc1nc(=O)n([C@@H]2CCCO2)cc1F	195804573	STWOABMRTGNUOL-VIFPVBQESA-N	272.352	1.905	50	40	CDGB	
O=S1(=O)[C@@H](Cl)[C@]2(N3CCOCC3)CCCCC[C@@H]21	45069143	NWBMSCJUQNCYMC-TUAOUCFPSA-N	293.816	1.383	50	40	CDGB	
Cc1cc(C(=O)N/N=C/c2ccc(F)s2)no1	252494813	OFNOVHXHWGDHBB-LFYBBSHMSA-N	253.258	1.948	50	40	CDGB	
COCCOc1ccc(NC(=O)CCl)cc1C(=O)O	2383438	YZGYCKLTABPPPB-UHFFFAOYSA-N	287.699	1.587	50	40	CDGB	
O=C(OC(CCl)CCl)[C@@H]1CC[C@@H]2O[C@@H]2C1	5376969	ZKAXUXCPSXXOQE-BWVDBABLSA-N	253.125	1.943	50	40	CDGB	
CC(C)NC(=O)C(=O)N/N=C/c1ccccc1Cl	5380957	DKICAZAZYCKDEG-VGOFMYFVSA-N	267.716	1.315	50	40	CDGB	
CN(C)c1cccc(C(=O)N/N=C/c2cccn2C)c1	372873	WRNRISXLJYORIF-LFIBNONCSA-N	270.336	1.855	50	40	CDGB	
COc1ccc(/C=N/NC(=O)c2cc[n+]([O-])cc2)cc1	3169950	IMTVFRWTTWVQPR-XNTDXEJSSA-N	271.276	1.093	50	40	CDGB	
NNC(=O)c1ccn(COc2ccccc2Cl)n1	2526620	FKVKFAPUVALOHA-UHFFFAOYSA-N	266.688	1.177	50	40	CDGB	
CCOC(=O)C1=C(C)NC(N)=C(C#N)[C@@H]1c1ccco1	4728796	YIBYLTRTZRUVBN-GFCCVEGCSA-N	273.292	1.497	50	40	CDGB	
CC[C@@H](C)NC(=O)C(=O)N/N=C/c1c(F)cccc1Cl	408971400	NSVVCBIRFTWKSD-XUNMKLQISA-N	299.733	1.844	50	40	CDGB	
N#CC1=C(N)Oc2cc(N)ccc2[C@@H]1c1ccccn1	18198903	HWKJYTPPUVCFNJ-AWEZNQCLSA-N	264.288	1.882	50	40	CDGB	
O=C(CCl)NCCc1ccc2c(c1)OCCO2	9738423	ZVGOYSQODIHJCA-UHFFFAOYSA-N	255.701	1.355	50	40	CDGB	
COc1ccc(-n2cccc2C(=O)NN)cc1Cl	223736558	HHMNWHHYIKSGGM-UHFFFAOYSA-N	265.700	1.743	50	40	CDGB	
O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccc[nH]1	573314	NQQYLXAEEPYETP-OQLLNIDSSA-N	272.264	1.616	50	40	CDGB	
CCN1C(=O)/C(=N/NC(=O)c2cccnc2)c2ccccc21	100192358	QPTXXVQSJUIXHR-NBVRZTHBSA-N	294.314	1.582	50	40	CDGB	
Cc1nccn1CC(=O)N/N=C/c1nc2ccccc2n1C	2707594	RQGJVIZRJLFOOT-RQZCQDPDSA-N	296.334	1.229	50	40	CDGB	
O=C(CCc1ccccc1)NNC(=O)c1ccco1	260069	UUPMXKCXSULBAW-UHFFFAOYSA-N	258.277	1.673	50	40	CDGB	
COc1ccc(OC)c([N+](=O)[O-])c1CNC(=O)CCl	12420120	LJFUKZBMGHKXIG-UHFFFAOYSA-N	288.687	1.467	50	40	CDGB	
C=CCNC(=O)C(=O)N/N=C/c1c(O)ccc2ccccc12	7813080	ABDGDVYECKJETB-VCHYOVAHSA-N	297.314	1.298	50	40	CDGB	
COc1c(C(=O)NN)cc(-c2ccccc2)cc1[N+](=O)[O-]	57339911	OCDFHPCXXPDKIQ-UHFFFAOYSA-N	287.275	1.874	50	40	CDGB	
Cc1cc(/C=C(\C#N)C(=O)N2CCOCC2)c(C)n1C	2248620	HSOBKAQDAXCJIO-NTEUORMPSA-N	273.336	1.408	50	40	CDGB	
C/C(CC(=O)Nc1ccccn1)=N\NC(=O)c1cnccn1	101159914	SHJJUTOOKVCRCT-VXLYETTFSA-N	298.306	1.006	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)c2cc(O)c(O)c(O)c2)cc1	5745213	PYBFMCHVPVWGEG-LZYBPNLTSA-N	286.287	1.876	50	40	CDGB	
C[C@@H]1CCCC[C@@H]1NC(=S)NNC(=O)C1CC1	7526832	BWTSONIZUQQLGC-SCZZXKLOSA-N	255.387	1.470	50	40	CDGB	
C[C@@H]1C[C@H]1C(=O)NNC(=O)c1ccccc1Br	17358784	AEIPDDOZQNKCBE-VXNVDRBHSA-N	297.152	1.866	50	40	CDGB	
OB(O)c1ccc(Br)c(OC(F)(F)F)c1	616579827	HJBCGFUJDXXHOI-UHFFFAOYSA-N	284.824	1.028	50	40	CDGB	
COC1(C(=O)OC[C@H](O)CCl)CCCCC1	6228937	DPVDPCGHLSUPQN-SECBINFHSA-N	250.722	1.479	50	40	CDGB	
CCCOc1ccc(/C=N/NC(=O)OC)c(O)c1	3244254	LYJBFERBTIPGNS-MDWZMJQESA-N	252.270	1.871	50	40	CDGB	
NNC(=O)c1cc([N+](=O)[O-])ccc1OCc1ccccc1	40564624	MDQLAIJVNRWCPG-UHFFFAOYSA-N	287.275	1.777	50	40	CDGB	
CCOC(=O)N[C@@H]1CC=C(C#N)O[C@H]1NC(=O)OCC	4267666	JGPKNRJWEHTNPR-NXEZZACHSA-N	283.284	1.001	50	40	CDGB	
CC1(C)[C@H]2CC[C@]1(C(=O)O)C(=O)[C@@H]2Br	26438450	MFSYVNIJMQZVPR-BAJZRUMYSA-N	261.115	1.840	50	40	CDGB	
Cn1nc(C(F)(F)F)c2cc(C(=O)NN)sc21	2541313	WHPCIZFTGYFQNY-UHFFFAOYSA-N	264.232	1.257	50	40	CDGB	
Cc1cc(C(=O)NN)c2c(C)nn(-c3ccccc3)c2n1	12395713	HFBUYCQXEPNVGD-UHFFFAOYSA-N	281.319	1.641	50	40	CDGB	
O=C(CN1Cc2ccccc2C1)N/N=C/c1ccccc1O	409196904	ZYHKKUAMANUBKW-GIJQJNRQSA-N	295.342	1.858	50	40	CDGB	
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1[C@@H](C)Cl	31769097	GKEPXHWWIASKQE-ZCFIWIBFSA-N	287.743	1.727	50	40	CDGB	
O=C(Nc1ccccc1)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl	973495	WDOATTIPRJSJMN-VHSXEESVSA-N	288.756	1.213	50	40	CDGB	
COc1ccc(NC(=O)CCl)cc1N1CCOCC1	34776868	CQKRUPPOKZPWMG-UHFFFAOYSA-N	284.743	1.709	50	40	CDGB	
CCc1ccc(OCC(=O)NN)c(Br)c1	579024	HZLJVRJNXTZPIC-UHFFFAOYSA-N	273.130	1.380	50	40	CDGB	
C[C@@H](Cl)C(=O)N[C@@H](CO)Cc1ccc(Cl)cc1	1857795189	SAJKLTUJSCIVPD-LDYMZIIASA-N	276.163	1.987	50	40	CDGB	
CCOC(=O)NC(C)(NC(=O)OCC)C(Cl)Cl	1706707	BAEDXRRERFXKRG-UHFFFAOYSA-N	287.143	1.999	50	40	CDGB	
C=CCNC(=S)NNC(=O)COc1cccc(C)c1	2902609	TVHVRXGQCWHDIF-UHFFFAOYSA-N	279.365	1.055	50	40	CDGB	
Cc1cccc(C)c1NC(=S)N/C=C(/C#N)C(N)=O	104302186	JWYYDZJSFZEWGW-YFHOEESVSA-N	274.349	1.483	50	40	CDGB	
COC(=O)NNS(=O)(=O)C1=Cc2ccccc2CC1	45909355	GBSODLOJBRHYNY-UHFFFAOYSA-N	282.321	1.164	50	40	CDGB	
C[C@@]1(O)[C@H]2[C@H]3C[C@@H]4[C@@H]2[C@@]2(O)[C@@H](Br)[C@H]4[C@H]3[C@@H]21	100020158	QPWVLPJYSXVTHC-GFRWWTHJSA-N	271.154	1.004	50	40	CDGB	
CCOC(=O)N/N=C\c1ccc(OC)c(OC)c1	31687270	ADTHMMLNHOJUAX-JYRVWZFOSA-N	252.270	1.784	50	40	CDGB	
C/C(=N\NC(=O)Cn1cnc2ccccc21)c1ccncc1	5694617	SYOWZKYFVSSGSX-XDHOZWIPSA-N	293.330	1.972	50	40	CDGB	
COc1cc2c(cc1OC)C1=C(C#N)COCN1CC2	801715	RLSMASSECQDNRN-UHFFFAOYSA-N	272.304	1.784	50	40	CDGB	
C[C@H](NC(=O)c1ccccc1)C(=O)N/N=C/c1ccccc1	1956210	RUNIXUBXSYYNPO-HTMJNSLASA-N	295.342	1.955	50	40	CDGB	
O=C(N/N=C/c1ccc2c(c1)OCO2)[C@H](O)c1ccccc1	257366	JGJOGHQBXSCMEW-GFHWABCWSA-N	298.298	1.599	50	40	CDGB	
CO[C@@]1(C)NC(Cl)=C(C#N)C(C#N)(C#N)C1(C)C	35323588	ASWIEYRHQVFTGR-LLVKDONJSA-N	264.716	1.986	50	40	CDGB	
C/C(=N/NC(=O)c1ccccn1)c1ccccc1O	100893888	IEIQXZWRDNRPGU-YBEGLDIGSA-N	255.277	1.941	50	40	CDGB	
CCN(CC)C(=O)C(=O)N/N=C/c1sccc1C	59435557	DAYGAIXURKRIKM-MDWZMJQESA-N	267.354	1.375	50	40	CDGB	
CCCCc1ccc(NC(=S)NNC(=O)COC)cc1	6390556	USFVZICLSNIYCM-UHFFFAOYSA-N	295.408	1.993	50	40	CDGB	
O=C(CCn1cnc2ccccc21)N/N=C\c1cccnc1	32679255	ZVYRCZDYIWQPQV-ODLFYWEKSA-N	293.330	1.972	50	40	CDGB	
O=C1C=Cc2ccccc2/C1=C/NNC(=O)c1ccncc1	33838884	UBECDIQQXGETMR-PTNGSMBKSA-N	291.310	1.953	50	40	CDGB	
CC(C)CC(=O)[C@@H](C[C@@H](Cl)[N+](C)(C)C)C(=O)O	71404764	FDWKEUUDYNLJTN-KOLCDFICSA-O	264.773	1.964	50	40	CDGB	
COC(OC)/C(CCc1ccccc1)=N/NC(N)=O	5743078	DVLZKUKNANFWFQ-RVDMUPIBSA-N	265.313	1.262	50	40	CDGB	
CCC[C@H](C(=O)NN)N1CCN(c2ccc(F)cc2)CC1	22123655	YYYLJYBPSFGVPK-CQSZACIVSA-N	294.374	1.106	50	40	CDGB	
CCCN(C(=O)[C@@H](C)Cl)[C@H]1CCS(=O)(=O)C1	12480154	BBDODAQQVBHFNW-BDAKNGLRSA-N	267.778	1.039	50	40	CDGB	in-vitro
CCNC(=S)NNC(=O)[C@H](C)Oc1cccc(C)c1C	6401352	VYPIUTQRRMGLFY-NSHDSACASA-N	295.408	1.586	50	40	CDGB	
C[C@H]1C[C@@H]1C(=O)NNC(=O)c1cc(-c2ccccc2)n[nH]1	17519149	UCSPBAHYJOSNPG-ONGXEEELSA-N	284.319	1.494	50	40	CDGB	
CC(C)Oc1ccc(C(=O)NN)cc1Br	216883105	IOFAJCLGWSHVKF-UHFFFAOYSA-N	273.130	1.840	50	40	CDGB	
O=C(N/N=C\c1cccc([N+](=O)[O-])c1)c1ccn[nH]1	33281611	RGPNGIIUZOUPKL-QPEQYQDCSA-N	259.225	1.082	50	40	CDGB	
COc1ccc(/C=C(/C#N)C(=O)NC(C)C)cc1O	33361081	AWQKRGXMGDRWAH-WDZFZDKYSA-N	260.293	1.832	50	40	CDGB	
CS(=O)(=O)CC1(CBr)CCOCC1	82164713	QYLALZRZALGVEO-UHFFFAOYSA-N	271.176	1.223	50	40	CDGB	in-vitro
N#CS[C@@H]1CS(=O)(=O)C=C1CBr	5613054	XTKCVMQUDQEPIC-ZCFIWIBFSA-N	268.157	1.276	50	40	CDGB	
CCCC[C@@H](O)CN(/N=C/c1ccc([N+](=O)[O-])o1)C(N)=O	1684412	FRLFOQIGGOTYHP-CULDGANSSA-N	298.299	1.454	50	40	CDGB	
N[C@@H](Cc1ccc(O)cc1)C(=O)N/N=C/c1ccccc1O	1576692	MEMVZMBZPLTQOI-XKYMITNMSA-N	299.330	1.118	50	40	CDGB	
CC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1ccncc1	271787	SMGNLQBXFRCMHU-CYBMUJFWSA-N	255.277	1.752	50	40	CDGB	aggregator
CC(C)(C)CC(=O)NNC(=O)c1ccc(Cl)nc1	48791837	BYELLKBFALQPIW-UHFFFAOYSA-N	269.732	1.932	50	40	CDGB	
COc1ccc(C(=O)NCCCl)cc1[N+](=O)[O-]	6258833	PCSXDQGRILPCJY-UHFFFAOYSA-N	258.661	1.572	50	40	CDGB	
NNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1	4616094	GPKOFBHALFQWSF-UHFFFAOYSA-N	261.325	1.809	50	40	CDGB	
Cc1ccc(S(=O)(=O)NNC(=O)CC(C)C)cc1C	7386715	YUDYBJAKLLNGOQ-UHFFFAOYSA-N	284.381	1.659	50	40	CDGB	
CC(=O)Nc1ccc(C(=O)N/N=C/c2cccnc2)cc1	254275	WZVXCKIJLRJTDB-LICLKQGHSA-N	282.303	1.804	50	40	CDGB	
C/C(=N\NC(=O)[C@H](O)c1ccccc1)c1ccc(O)cc1	5288714	IVPCWJQJJCDXNY-QAEAHILHSA-N	284.315	1.966	50	40	CDGB	
O=C1CCO[P@](=O)(N(CCCl)CCCl)N1	897105	VBMZHOCORXMDJU-HNNXBMFYSA-N	275.072	1.411	50	40	CDGB	biogenic,world
CCSS[C@]12CCCN1C(=O)[C@H]1CCCN1C2=O	1563004	OXORCPNJJMMSCD-SKDRFNHKSA-N	286.422	1.711	50	40	CDGB	
C[C@H](Cl)C(=O)N(C)C[C@H]1COc2ccccc2O1	37389605	POKDVHJYLVYNQV-UWVGGRQHSA-N	269.728	1.912	50	40	CDGB	in-vitro
COc1ccnc(NNC(=O)c2ccc(C)nc2C)n1	48231716	VDNUVDPWOJVOSP-UHFFFAOYSA-N	273.296	1.254	50	40	CDGB	
CCCCCn1nc(C(=O)NN)c2ccccc2c1=O	3326506	DKNFFBAVXMUENO-UHFFFAOYSA-N	274.324	1.190	50	40	CDGB	
O=C(O)c1ccc(/C=N/NC(=O)c2cccc(O)c2)cc1	3580450	RFQSZPHMCCPWPY-CXUHLZMHSA-N	284.271	1.854	50	40	CDGB	
CCc1ccc(C(=O)NNC(=O)c2cnc(C)cn2)cc1	14819807	YAPBBNLUJCICRJ-UHFFFAOYSA-N	284.319	1.422	50	40	CDGB	
Cc1cc(C(=O)NNC(=S)NCC(C)C)cs1	8830395	FXNFTLBRFLVLST-UHFFFAOYSA-N	271.411	1.821	50	40	CDGB	
CC[C@H](C)N(NC(C)=O)c1nc(NC(C)C)nc(OC)n1	828424	HTWUHZRNXVBTEU-VIFPVBQESA-N	296.375	1.357	50	40	CDGB	
COc1ccc(C2=C(C#N)C(=O)N[C@H]3ON=C(C)[C@H]23)cc1	6634498	WIFAICVJIYEPEA-DOMZBBRYSA-N	283.287	1.451	50	40	CDGB	
COC(=O)N1C[C@@H](Br)C(=O)C1(C)C	618255049	BRQBBSYRFFSEBG-RXMQYKEDSA-N	250.092	1.180	50	40	CDGB	
O=C(Cc1cc(O)n[nH]1)N/N=C/c1ccccc1Cl	522938	BEGZURKWBWTCHF-VGOFMYFVSA-N	278.699	1.462	50	40	CDGB	
CCSS[C@]12CCCN1C(=O)[C@@H]1CCCN1C2=O	1563006	OXORCPNJJMMSCD-CABZTGNLSA-N	286.422	1.711	50	40	CDGB	
O=C(CCl)NC1=C(Cl)C(=O)c2ccccc2C1=O	1717536	XRQVOEXOOOXKSH-UHFFFAOYSA-N	284.098	1.871	50	40	CDGB	
Cc1noc2nc(-c3cccs3)cc(C(=O)NN)c12	12394846	LSXUMOMZFPRSSY-UHFFFAOYSA-N	274.305	1.863	50	40	CDGB	
CCOC(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2	4576244	FIERUKGLFRLPOE-UHFFFAOYSA-N	266.341	1.980	50	40	CDGB	
COC(=O)c1cc(C(=O)Cl)n(CC(F)(F)F)n1	408717440	ADBVVWNUQBAOJG-UHFFFAOYSA-N	270.594	1.611	50	40	CDGB	
C[C@@H]1[C@@H](Br)[C@@H](Br)CS1(=O)=O	215929025	QFLJZRPVGIWQRX-MROZADKFSA-N	291.992	1.330	50	40	CDGB	
O=C(N/N=C\c1ccccc1)C(=O)N/N=C\c1ccccc1	31342728	GTIBACHAUHDNPH-WHYMJUELSA-N	294.314	1.287	50	40	CDGB	
NC(=O)COc1ccc(/C=N\NC(=O)c2ccccc2)cc1	35240511	CFBMUQOXSGAWJS-ZDLGFXPLSA-N	297.314	1.315	50	40	CDGB	
C[C@H]1CN([C@@H](C)C(=O)NCCCCl)C[C@@H](C)O1	575424273	YCNXCZAGTRJXPR-AXFHLTTASA-N	262.781	1.229	50	40	CDGB	
COc1ccc(/C=C(\C#N)C(=O)NC2CC2)c(OC)c1	7066329	ILFNANPDLVHCQA-YRNVUSSQSA-N	272.304	1.889	50	40	CDGB	
CC1=NNC(=O)[C@@H]1CC(=O)N/N=C(/C)c1ccccc1	100064650	GLECUQFYUCAAJC-CDCQXCROSA-N	272.308	1.039	50	40	CDGB	
O=C(O)[C@@H]1CCC(=O)N1C(=O)[C@H](Cl)c1ccccc1	1624946	RRHWHPBDIDCMAI-GXSJLCMTSA-N	281.695	1.569	50	40	CDGB	
CCCC(=O)NNC(=O)Cc1nc2ccccc2n1C	9115848	NUBSKVGLJORPAQ-UHFFFAOYSA-N	274.324	1.063	50	40	CDGB	
NNC(=O)CCCNc1ncc(C(F)(F)F)cc1Cl	20366470	MDBNRJJDWCZXAA-UHFFFAOYSA-N	296.680	1.936	50	40	CDGB	
CC(=O)c1ccc(N2CCN(C(=O)CCl)CC2)cc1	37388954	CVWXWAHMLKQXMQ-UHFFFAOYSA-N	280.755	1.777	50	40	CDGB	
O=C(CCl)N1CCN(c2ccc(O)cc2)CC1	3888900	FHMLMNLCGWJXIX-UHFFFAOYSA-N	254.717	1.280	50	40	CDGB	
O=C(CCl)NNC(=O)CSc1nc2ccccc2o1	13945906	FFEUMFOYUDUIHO-UHFFFAOYSA-N	299.739	1.306	50	40	CDGB	
CNC(=S)NNC(=O)c1ccc(C(C)C)cc1	6390147	HLKYOZAZHVAXPY-UHFFFAOYSA-N	251.355	1.549	50	40	CDGB	
COC(=O)C[C@H](NC(=O)CCl)c1ccc2c(c1)OCO2	5879456	FPNQAGHZVASALV-VIFPVBQESA-N	299.710	1.375	50	40	CDGB	
O=C(Cc1noc2ccccc12)NNC(=O)c1ccccc1	8350275	ILECHGIQIJLQST-UHFFFAOYSA-N	295.298	1.832	50	40	CDGB	
N#CC(C#N)=C(N)[C@@]1(C#N)O[C@@H]1c1ccc(F)cc1	66088265	FBMSASBUAQECSA-CHWSQXEVSA-N	254.224	1.419	50	40	CDGB	
C[C@@]1(C(=O)NNC(=O)c2ccco2)CC1(Cl)Cl	21896773	QXHZAJZMOLFBQT-VIFPVBQESA-N	277.107	1.625	50	40	CDGB	
N#CC(C#N)=C(N)[C@]1(C#N)[C@@H](C#N)[C@@H]1c1ccccc1	36559243	LATOTOXJKJAKPB-KCQAQPDRSA-N	259.272	1.694	50	40	CDGB	
CCn1nccc1C(=O)N/N=C/c1ccc(F)s1	252492167	METWJFJHMNVDLO-NTUHNPAUSA-N	266.301	1.868	50	40	CDGB	
C/C(=N/NC(=O)c1ccn[nH]1)c1ccc([N+](=O)[O-])cc1	301058	CMUXVVKCOHKQTP-ZSOIEALJSA-N	273.252	1.472	50	40	CDGB	
CC1(CC(=O)N/N=C/c2ccco2)OCCCO1	5415339	BWIVWUMRGAJZBM-UKTHLTGXSA-N	252.270	1.273	50	40	CDGB	
COC(=O)c1ccc2c3c(cccc13)C(=O)OC2=O	103702241	HRAJVAMCWZQMMQ-UHFFFAOYSA-N	256.213	1.937	50	40	CDGB	
C[C@@H](Cl)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F	2641103	UDEKLBHATAMXDF-RXMQYKEDSA-N	294.660	1.786	50	40	CDGB	
O=C(CCl)NCc1ccc(Br)nc1	79421641	BRENVDLMEJNWIB-UHFFFAOYSA-N	263.522	1.699	50	40	CDGB	
Cc1cccc(-c2ncc(C(=O)NN)c(N3CCCC3)n2)c1	223459412	RTBIMKPNQNJWNS-UHFFFAOYSA-N	297.362	1.656	50	40	CDGB	
CC(C)(C)[Si](C)(C)OC[C@@H]1OC=CC(=O)[C@H]1O	195752552	BBVKFBLMSSGFOY-WDEREUQCSA-N	258.390	1.851	50	40	CDGB	
COC(=O)/C(C#N)=C/c1cc2c(cc1[N+](=O)[O-])OCO2	248069	CLUAMHXOLBPWKT-KRXBUXKQSA-N	276.204	1.403	50	40	CDGB	
Cc1cc(C(=O)N/N=C/c2ccnn2C)ccc1[N+](=O)[O-]	374119	VDSGVCZIANCWOJ-RIYZIHGNSA-N	287.279	1.401	50	40	CDGB	
CCCNC(=O)C(=O)N/N=C/c1ccc(C(C)(C)C)cc1	5713859	MQEJHLPGKZBWKK-WOJGMQOQSA-N	289.379	1.960	50	40	CDGB	
O=C(CCl)Nc1cc2c(cc1[N+](=O)[O-])OCCCO2	12505007	AHQUPQHCXNDTID-UHFFFAOYSA-N	286.671	1.933	50	40	CDGB	
C/C(=N\NC(=O)c1cnccn1)c1cccc([N+](=O)[O-])c1	4531204	YONVSCFDMHPCBM-CXUHLZMHSA-N	285.263	1.539	50	40	CDGB	
CC(=O)Nc1ccc(/C=N/C(C#N)=C(\N)C#N)cc1	100071199	QBIAFGPIWJRQQP-ZONXUBCISA-N	253.265	1.281	50	40	CDGB	
NC(=O)c1cc2ccccc2o/c1=N\NC(=O)c1ccco1	429931	UCWALQFLBGGYIL-SDXDJHTJSA-N	297.270	1.370	50	40	CDGB	
Cc1ccccc1CN1CCN(C(=O)CCl)CC1	20268511	ANVCPLJSTUNGTA-UHFFFAOYSA-N	266.772	1.878	50	40	CDGB	in-vitro
CN(C)c1cccc(C2C(C#N)=C(N)SC(N)=C2C#N)c1	500694	LTBDGQWCGKGJDO-UHFFFAOYSA-N	297.387	1.971	50	40	CDGB	
COc1ccc(S(=O)(=O)NCCCl)cc1OC	4557476	DBYXFDVVXBYRLS-UHFFFAOYSA-N	279.745	1.221	50	40	CDGB	
O=C(COc1ccccc1)N/N=C\c1ccc(O)cc1O	17206569	GKUUHTPLPXGYPZ-SXGWCWSVSA-N	286.287	1.627	50	40	CDGB	
COc1ccccc1C(=O)N/N=C\c1ccncc1	31723679	YJJQQKUOKBHHRG-YBEGLDIGSA-N	255.277	1.854	50	40	CDGB	
O=C(CCl)N(C1=CS(=O)(=O)CC1)c1ccccc1	40177654	VTPOGOUYWYBREK-UHFFFAOYSA-N	285.752	1.918	50	40	CDGB	
CC(=O)C/C(C)=N\NC(=O)c1ccc([N+](=O)[O-])cc1	100034495	SHTJLYCRAHBIKA-JYRVWZFOSA-N	263.253	1.680	50	40	CDGB	
Cc1ccc(NCC(=O)N/N=C/c2cccnc2)cc1	98609	VABAZDGFQYDMOT-VCHYOVAHSA-N	268.320	1.952	50	40	CDGB	
COC(=O)N/N=C/c1cc(OC)c(O)c(OC)c1	369885	SLWJKNIBVWGYIQ-WUXMJOGZSA-N	254.242	1.099	50	40	CDGB	
C[C@H]1C(C#N)=C(N)OC2=C1C(=O)c1ccccc1C2=O	102090817	JMUIWFZUCPJXKV-ZETCQYMHSA-N	266.256	1.680	50	40	CDGB	
C[C@@]1(O)[C@@H]2[C@H]3C[C@@H]4[C@@H]2[C@@]2(O)[C@@H](Br)[C@H]4[C@H]3[C@@H]21	100020155	QPWVLPJYSXVTHC-ZJYGFVNNSA-N	271.154	1.004	50	40	CDGB	
O=C(NNC(=O)c1ccccn1)c1cccc(F)c1	4894833	CBNJJTUNKXHFGI-UHFFFAOYSA-N	259.240	1.296	50	40	CDGB	
Cc1cccc(C)c1NC(=O)CN(C)C(=O)CCl	8981565	MCHUQQYAUGUWPP-UHFFFAOYSA-N	268.744	1.939	50	40	CDGB	
CS(=O)(=O)/C(C#N)=C/c1cnn(-c2ccccc2)c1	8923451	DVTXADQTTKSOFT-NTUHNPAUSA-N	273.317	1.781	50	40	CDGB	
CC(=O)N(C(C)C)[C@H]1CCCN(C(=O)CCl)C1	79417078	NHKJRCSGXFVVKK-NSHDSACASA-N	260.765	1.473	50	40	CDGB	
CC(C)(C)OC(=O)NC[C@@H](O)CBr	116856388	PNABKMJONOAWKY-LURJTMIESA-N	254.124	1.267	50	40	CDGB	
Nn1c(CCBr)nc2ccccc2c1=O	15422852	JGBCHKNJYWZWQU-UHFFFAOYSA-N	268.114	1.048	50	40	CDGB	
Cc1cc(O)nc(NN2[C@@H](Cl)C(=O)[C@H]2c2ccco2)n1	16958250	PRHJRFDYVPGIPI-MWLCHTKSSA-N	294.698	1.601	50	40	CDGB	
C/C(=N/NC(=O)Cc1cccn1C)c1ccc(O)cc1	56153	ZESMBFJHHBKYGQ-WJDWOHSUSA-N	271.320	1.814	50	40	CDGB	
N#C[C@@H](NNC(=O)c1ccccc1O)c1cccc(O)c1	6513806	CAWSZEWBPPNLAJ-CYBMUJFWSA-N	283.287	1.597	50	40	CDGB	
C/C(=N\NC(=O)c1ccccn1)c1ccc(C(=O)O)s1	13111515	DUBTUZGQVWLKCM-OVCLIPMQSA-N	289.316	1.995	50	40	CDGB	
CCOC(=O)C1=C(CCl)NC(=O)N[C@H]1c1ccco1	4207227	XHNONBRRPYWXOS-JTQLQIEISA-N	284.699	1.690	50	40	CDGB	
CCC(=O)NNC(=S)NCc1ccc(C)cc1	6396291	WWMMJEYUJITWNH-UHFFFAOYSA-N	251.355	1.400	50	40	CDGB	
C#CCOc1ccccc1/C=N\NC(=O)c1ccncc1	38365868	ATMARIYHCQLFHX-PDGQHHTCSA-N	279.299	1.858	50	40	CDGB	
C/C(N)=C(\C#N)C(=O)COC(=O)c1cccc([N+](=O)[O-])c1	104738163	ZYPOVUWAJLPOIE-FLIBITNWSA-N	289.247	1.077	50	40	CDGB	
CCC(=O)NN(C)c1cc(C)c(C#N)c(Cl)n1	12418347	FQUOSEMUEBGZPN-UHFFFAOYSA-N	252.705	1.793	50	40	CDGB	
O=C(NNC(=S)Nc1ccccc1)C(F)(F)F	2759896	QAJVDNZHKRIXGF-UHFFFAOYSA-N	263.244	1.567	50	40	CDGB	
C[C@H]1CS(=O)(=O)N(c2ccc(C(=O)Cl)cc2)C1=O	11847760	LXLWDOHRLQUHDG-ZETCQYMHSA-N	287.724	1.378	50	40	CDGB	
Cc1nc(N)sc1C(=O)N/N=C\c1ccc(O)cc1O	53995182	LRYIEXKRVDHLAS-RZNTYIFUSA-N	292.320	1.209	50	40	CDGB	
CC(=O)NNC(=O)CCC(=O)Nc1ccccc1Cl	5495354	YLHGELRDGTYROI-UHFFFAOYSA-N	283.715	1.226	50	40	CDGB	
O=C(NN[C@H](C(=O)NC1CC1)c1ccccc1)C1CC1	15472207	SELWRSUAFXLQLA-ZDUSSCGKSA-N	273.336	1.037	50	40	CDGB	
O=C(CCCC[C@H]1CCSS1)Nc1nnn[nH]1	76963654	IPWDZSXQCMRPQM-ZETCQYMHSA-N	273.387	1.852	50	40	CDGB	
O=C(N/N=C\c1ccc(O)c([N+](=O)[O-])c1)c1cccnc1	38163246	ALLKJPHWHOCYFO-CHHVJCJISA-N	286.247	1.459	50	40	CDGB	
CO[C@H]1CN(C(=O)/C(C#N)=C/C(C)C)CC[C@]12CCCO2	585289246	GOJMXHFVKOFPDG-POPWGMBXSA-N	292.379	1.889	50	40	CDGB	
O=C(CCl)NNC(=O)c1sccc1-n1cccc1	159479	KATGDVHZMGWOOQ-UHFFFAOYSA-N	283.740	1.539	50	40	CDGB	
COc1ccc(/C=N/NC(=O)c2ccc[n+]([O-])c2)cc1	3166823	XEASOTDFRNJLNU-OQLLNIDSSA-N	271.276	1.093	50	40	CDGB	
Nc1ccccc1C(=O)N/N=C/c1ccc(C(=O)O)cc1	2744589	VJZKYBPCXBXZCR-RQZCQDPDSA-N	283.287	1.731	50	40	CDGB	
Cc1cc2c(c(=O)o1)[C@@H](c1ccc(O)cc1)C(C#N)=C(N)O2	493958	ILZIZBQABSRKGZ-ZDUSSCGKSA-N	296.282	1.872	50	40	CDGB	
O=C(COc1ccccc1)NNC(=O)Nc1ccccc1	112825	ZUBFXBCOKZXGHE-UHFFFAOYSA-N	285.303	1.918	50	40	CDGB	
COc1cccc(C(=O)NNC(=O)c2cccc(F)c2)c1	290280	XXIJDSORZUNDMY-UHFFFAOYSA-N	288.278	1.909	50	40	CDGB	
CCCOC(=O)[C@H]1CCC(=O)N1C(=O)[C@@H](C)Cl	1624939	XCKNUZTXKSSGQT-HTQZYQBOSA-N	261.705	1.085	50	40	CDGB	
N#Cc1ccc(C(=O)N/N=C2/C(=O)Nc3ccccc32)cc1	57787046	JLLZRKJCSAZCDV-UHFFFAOYSA-N	290.282	1.644	50	40	CDGB	
N#C/C(C(=O)Nc1nccs1)=C1\N=C(N)c2ccccc21	100425263	WTLMVDSBXYNRDW-ZHACJKMWSA-N	295.327	1.735	50	40	CDGB	
O=C(N/N=C/c1ccccc1F)C(=O)NC1CCCCC1	59386571	GKIGEBXTJGUGRV-LICLKQGHSA-N	291.326	1.725	50	40	CDGB	
O=C(COc1ccccc1F)NNC(=O)[C@H]1CC=CCC1	15706613	NWALBABXJGDOKC-NSHDSACASA-N	292.310	1.708	50	40	CDGB	
CN(C)c1ccc(C(=O)NNC(=O)c2ccco2)cc1	8729299	AYYTWKKCCTVMCP-UHFFFAOYSA-N	273.292	1.420	50	40	CDGB	
CC(C)c1ccc(/C=N\NC(=O)C[N+](C)(C)C)cc1	31937781	GRRDVTVEEMAEBB-YBEGLDIGSA-O	262.377	1.966	50	40	CDGB	
CCN(C(C)=O)C1CCC(NC(=O)CCl)CC1	83320890	RALXEFIYUWJUKH-UHFFFAOYSA-N	260.765	1.521	50	40	CDGB	
C[C@@H](O)CCC(=O)NNC(=S)Nc1ccccc1	13658144	IUSMEQDCQNNKNR-SECBINFHSA-N	267.354	1.165	50	40	CDGB	
Nc1cc(N)c(C(=O)CCl)cc1C(=O)CCl	4235273	BEUQSMTWMSQQPZ-UHFFFAOYSA-N	261.108	1.694	50	40	CDGB	
CC(=O)N(C(C)C)[C@H]1CC[C@H](NC(=O)CCl)CC1	100178600	GHHFTVGAGJKUMB-TXEJJXNPSA-N	274.792	1.910	50	40	CDGB	
Cc1c(/C=N\NC(=O)c2ccc3c(c2)OCO3)cnn1C	13111511	JQGTVIKHEIJVAZ-UUASQNMZSA-N	286.291	1.221	50	40	CDGB	
COc1cccc(CC(=O)N/N=C\c2cccn2C)c1	409097657	NDCFCAWOLHYVTL-WJDWOHSUSA-N	271.320	1.727	50	40	CDGB	
Cc1cc(C(=O)NNC(=S)NC(C)C)cs1	6826132	LUHBMIIVUOBJNQ-UHFFFAOYSA-N	257.384	1.574	50	40	CDGB	
CSCC(=O)NNC(=O)c1ccccc1-n1cccc1	22698371	VLDFIZRAMGCTQV-UHFFFAOYSA-N	289.360	1.601	50	40	CDGB	
O=C(NNC(=O)c1cc(F)cc(F)c1)c1ccc(O)cc1	9912455	TVRAJROLDWUJKW-UHFFFAOYSA-N	292.241	1.745	50	40	CDGB	
CCOC(=O)Cn1cc(/C=C(\C#N)C(N)=O)c2ccccc21	95952254	NJORYLFHQVZPNR-YRNVUSSQSA-N	297.314	1.597	50	40	CDGB	
CNC(=S)NNC(=O)CNc1ccc(C)c(Cl)c1	13556433	NUXZCMSOHVJGRL-UHFFFAOYSA-N	286.788	1.185	50	40	CDGB	
CC/C(=N/NC(N)=O)c1cccc(OC)c1OC	17163449	WLLKWAYBHMVTTG-ZROIWOOFSA-N	251.286	1.486	50	40	CDGB	
N#C[C@H](NNC(=O)c1ccccc1O)c1ccccc1O	1633722	YCJVKSXHYKQCFQ-LBPRGKRZSA-N	283.287	1.597	50	40	CDGB	
Nc1nonc1NC(=O)N/N=C/c1c[nH]c2ccccc12	3204911	OXGIKEKLLAMRJU-GIDUJCDVSA-N	285.267	1.289	50	40	CDGB	
NC(=O)NNC(=S)Nc1ccc(Cl)cc1Cl	3273871	HBVXGEOPCUEXIV-UHFFFAOYSA-N	279.152	1.863	50	40	CDGB	
O=C(CCc1ccco1)NNS(=O)(=O)c1ccccc1	58161035	BLZTUCPFSUOKIN-UHFFFAOYSA-N	294.332	1.222	50	40	CDGB	
CC(=O)N(C1CC1)[C@H]1CC[C@H](NC(=O)CCl)CC1	100178588	MBFYYBMYFARLQG-PHIMTYICSA-N	272.776	1.664	50	40	CDGB	
O=C(NNC(=O)c1cc(F)ccc1F)c1ccccc1O	12763581	CZPHHLXVSIQNPG-UHFFFAOYSA-N	292.241	1.745	50	40	CDGB	
C[C@@H](Cl)C(=O)N1CCN(c2ccccn2)CC1	19512405	SGMUPPLLYFCUIE-SNVBAGLBSA-N	253.733	1.358	50	40	CDGB	
Cc1cc(C)nc(NNC(=O)/C=C/c2ccco2)n1	65607528	CHIPNMSBGKJIBV-AATRIKPKSA-N	258.281	1.843	50	40	CDGB	
C[C@H]1CCC/C(=N\NC(=O)CCn2cnc([N+](=O)[O-])n2)C1	6413173	RNALSLXZRNLDRU-SUFRGBFDSA-N	294.315	1.259	50	40	CDGB	
Cn1ccc(C(=O)N/N=C\c2cc(Cl)ccc2O)n1	5888336	LQSHNJSJKKARSL-AUWJEWJLSA-N	278.699	1.543	50	40	CDGB	
Cc1nc2c(o1)NC(N)=C(C#N)[C@]21C(=O)Nc2ccccc21	8783361	SJVJLUMMGXPMQF-HNNXBMFYSA-N	293.286	1.341	50	40	CDGB	
Cc1ccc(S(C)(=O)=O)cc1NC(=O)CCl	36963037	YOFAEJCCMDDTLI-UHFFFAOYSA-N	261.730	1.576	50	40	CDGB	
CC(=O)N1CCC[C@H](I)C1	79436828	JNSKHASSNNUWAF-ZETCQYMHSA-N	253.083	1.432	50	40	CDGB	
CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)CCl)C1	79408656	OLUPNSTXKYHOFQ-QMMMGPOBSA-N	262.737	1.351	50	40	CDGB	
O=C(CBr)NC[C@@H](O)c1cccc(F)c1	95097922	KQLYYWGASVMPEG-SECBINFHSA-N	276.105	1.370	50	40	CDGB	
C/C(=N\NC(=O)CN1CCCC1=O)c1cc(C)sc1C	46590335	DYMRSQQRMKTJOC-XNTDXEJSSA-N	293.392	1.828	50	40	CDGB	
COc1ccccc1/C=N/NC(=O)CC(=O)NCC(C)C	3057740	HQBNKCZCNXBGIO-LICLKQGHSA-N	291.351	1.308	50	40	CDGB	
COC(OC)/C(=N\NC(N)=O)c1ccc(Cl)cc1	4743177	FJZUUAPEZFZEPB-ZROIWOOFSA-N	271.704	1.331	50	40	CDGB	
CC(C)(C)OC(=O)N[C@@H](CC1CCC1)[C@H](O)C#N	59975734	LZUUVDRIDDRQHN-WDEREUQCSA-N	254.330	1.954	50	40	CDGB	in-vitro
O=C(CCl)NC(NC(=O)CCl)c1ccccc1F	3408092	JUVCMEVKYZFRDR-UHFFFAOYSA-N	293.125	1.534	50	40	CDGB	
Cc1cccc(-n2c(C)cc(/C=N/NC(=O)C(N)=O)c2C)c1	408942814	RRLUUTLVWITCNY-GIJQJNRQSA-N	298.346	1.338	50	40	CDGB	
CC(C)c1cc(C(=O)N/N=C/c2ccncc2)[nH]n1	9240755	QXJICQGRIJZPIM-OVCLIPMQSA-N	257.297	1.692	50	40	CDGB	
Cc1cc(C)nc(NNC(=O)CCOCC(F)(F)F)n1	65591113	FPDNVSCNHBPFEF-UHFFFAOYSA-N	292.261	1.506	50	40	CDGB	
N#C/C(=C\c1ccncc1)C(=O)NC[C@@H]1CCCO1	1102858	MYAFCKSUJDSXKQ-RPHSKFLZSA-N	257.293	1.284	50	40	CDGB	
Cc1ccsc1/C=N/NC(=O)Cn1cc([N+](=O)[O-])cn1	2735404	YAQAVERTPJVYQF-LFYBBSHMSA-N	293.308	1.312	50	40	CDGB	
COC(=O)C(Cl)(Cl)C[C@H](Cl)c1nnn(C)n1	2306100	WFBCVRCSXRZSQP-BYPYZUCNSA-N	287.534	1.227	50	40	CDGB	
O=C(CN1Cc2ccccc2C1)N/N=C\c1ccccn1	409197966	STUNBCUTWNNSAK-NVMNQCDNSA-N	280.331	1.548	50	40	CDGB	
O=C(NNC(=O)c1ccco1)Nc1ccc2c(c1)OCO2	17022161	OTCPSHRZQZQIRB-UHFFFAOYSA-N	289.247	1.475	50	40	CDGB	
N#C/C(=C/N1CCC(C(N)=O)CC1)C(=O)Nc1ccccc1	35441673	CHTZWLRHHYKGJQ-QBFSEMIESA-N	298.346	1.230	50	40	CDGB	
CS(=O)(=O)/C(C#N)=C\c1ccc2c(c1)OCCO2	97992831	ZBCGVYATHKORLE-POHAHGRESA-N	265.290	1.367	50	40	CDGB	
O=C(CNc1ccc(F)cc1)N/N=C/c1ccc[nH]1	487148	XOOUHFYMLMLICV-CAOOACKPSA-N	260.272	1.716	50	40	CDGB	
COC1=CC(=O)C([C@H](C)c2ccccc2)=C/C1=N/NC(N)=O	17131264	LAFLEFZKJSMCEO-IQRLKCEISA-N	299.330	1.854	50	40	CDGB	
CC(=O)NS(=O)(=O)c1ccc(N=C=S)cc1	1595623	NTJKNPVCRHHCTE-UHFFFAOYSA-N	256.308	1.246	50	40	CDGB	
CCC(CC)=NNC(=O)CC(=O)NCc1cccnc1	59461597	UYKDALQHSSGYQI-UHFFFAOYSA-N	276.340	1.380	50	40	CDGB	
N#CC1=C2CCCN2c2cc(F)ccc2S1(=O)=O	67172851	ZCRDWPHBQCUJLE-UHFFFAOYSA-N	264.281	1.948	50	40	CDGB	
CC(=O)N1CC(=O)C(=C(C#N)C#N)c2ccccc21	72405063	YQVYPEYRHRJDFA-UHFFFAOYSA-N	251.245	1.423	50	40	CDGB	
CC1(C)C(=O)N[C@@H]2CCCC[C@@H]2N1C(=O)CCl	873724	ATSKZXJJPRDUNH-BDAKNGLRSA-N	258.749	1.273	50	40	CDGB	
C[C@]12CC[C@@H](C(=O)OC1=O)[C@@]2(C)CBr	100319389	XXLWKJYZTYWDNT-JMOVZRAMSA-N	261.115	1.887	50	40	CDGB	
Cc1cc2c(c(=O)n1C)[C@@H](c1ccccc1)C(C#N)=C(N)O2	2355194	PMOWUAGJAHBZFT-AWEZNQCLSA-N	293.326	1.912	50	40	CDGB	
CCCC/C(C)=N\NC(=O)C(=O)NCc1cccnc1	4703136	ROUDXKVNARUFAH-BOPFTXTBSA-N	276.340	1.380	50	40	CDGB	
CCOc1cc(/C=N/NC(=O)c2ccn[nH]2)ccc1O	4804929	RAIBFGKFMVXEQD-OVCLIPMQSA-N	274.280	1.278	50	40	CDGB	
C/C(N)=C(\C#N)C(=O)CSc1nncn1-c1ccccc1	96478966	JTNANCHGDOYPFX-BENRWUELSA-N	299.359	1.685	50	40	CDGB	
O=C(Cc1c[nH]c2ccccc12)NNC(=O)c1ccoc1	8756071	PNSLVLAZAPDNPP-UHFFFAOYSA-N	283.287	1.765	50	40	CDGB	
O=C(Cl)[C@@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1	45953429	GIPHBUVYWACUNX-SSDOTTSWSA-N	268.656	1.713	50	40	CDGB	
CC1(C)[C@]2(C=O)CC[C@]1(C(=O)O)[C@H]2Br	225516068	FRNJPALZSHXLCO-JMOVZRAMSA-N	261.115	1.840	50	40	CDGB	
COc1cc(/C(C)=C(\C#N)C(N)=O)cc(OC)c1OC	252491993	MATHVOASFKNJAQ-CSKARUKUSA-N	276.292	1.495	50	40	CDGB	
O=C1OC(=O)[C@@H]2CC3=C(C[C@@H]12)Nc1ccccc1N3	100013747	NFDDMCWCJVJCQI-HTQZYQBOSA-N	256.261	1.845	50	40	CDGB	
CCCCN1C(=O)/C(=N/NC(N)=O)c2ccccc21	3572439	KHZMMOWSFFQGPY-RVDMUPIBSA-N	260.297	1.206	50	40	CDGB	
COc1ccc(/C=N\NC(=O)c2ccc(N)cc2)c(O)c1	4893883	ZSMFQMWSJJXUFL-MFOYZWKCSA-N	285.303	1.747	50	40	CDGB	
O=C(O)CCC(=O)NNC(=O)c1cc2ccccc2o1	2374083	WOTPRUJJZKMUJY-UHFFFAOYSA-N	276.248	1.059	50	40	CDGB	
O=C(N/N=C/c1ccsc1)c1cc(O)c(O)c(O)c1	2750891	CCJXNESKXFEVSM-WLRTZDKTSA-N	278.289	1.629	50	40	CDGB	
CCc1sc(C(=O)NNC(=O)[C@H]2CCOC2)cc1C	49341002	YDKDCONKEDUNGH-VIFPVBQESA-N	282.365	1.416	50	40	CDGB	
CCN(CC)C(=O)C(=O)N/N=C/c1ccc(OC)cc1	4703114	BSBKWSLNQIUPGK-XNTDXEJSSA-N	277.324	1.014	50	40	CDGB	
N#C/C(=C\c1ccccc1Br)C(N)=O	7154588	NNFOXMASXHPUKU-VMPITWQZSA-N	251.083	1.841	50	40	CDGB	
CCn1c(SCC(=O)NN)nnc1-c1ccc(C)cc1	36724730	RCEDEFROLRFZTM-UHFFFAOYSA-N	291.380	1.355	50	40	CDGB	
N#C/C(=C\N1CCC(C(N)=O)CC1)C(=O)Nc1ccccc1	30791186	CHTZWLRHHYKGJQ-ACCUITESSA-N	298.346	1.230	50	40	CDGB	
CCS(=O)(=O)[C@@H](Br)[C@@H](O)c1ccccc1	96519071	FVJFRUSYZLLLKD-VHSXEESVSA-N	293.182	1.876	50	40	CDGB	
CC(C)Cn1c(=O)[nH]c(=O)c2c1nc([C@@H](C)Cl)n2C	96517616	RTZZHRNDGBXXFF-SSDOTTSWSA-N	284.747	1.379	50	40	CDGB	
O=C1c2ccccc2C(=O)c2c1nc(CCCl)n2O	85409611	ZEQYYUYWBFCNJR-UHFFFAOYSA-N	276.679	1.677	50	40	CDGB	
O=C(O)[C@H]1[C@H]2C(=O)O[C@H]3[C@@H](Br)[C@@H]1C1(CC1)[C@@H]23	4474685	VBPDRWSGPODPHD-DTULTOMQSA-N	287.109	1.032	50	40	CDGB	
O=C(N/N=C/c1ccccc1)C(=O)N1CCCCC1	3071403	AXBMOOUJKDXJSF-RVDMUPIBSA-N	259.309	1.149	50	40	CDGB	
CC(C)(C)NC(=S)NNC(=O)c1cccc([N+](=O)[O-])c1	8301612	JFTCLKVJRKXYHE-UHFFFAOYSA-N	296.352	1.502	50	40	CDGB	
CCCOc1ccc(/C=N/NC(=O)[C@H](C)O)cc1OCC	59515384	ATCMXKRHARJZAU-YAFRSCOQSA-N	294.351	1.705	50	40	CDGB	
O=C(N/N=C\c1ccccc1[N+](=O)[O-])c1ccco1	5203425	DHKDGBHLPYVLKK-JYRVWZFOSA-N	259.221	1.952	50	40	CDGB	
O=C(NNC(=O)c1cccc(Cl)c1)c1ccc(=O)[nH]c1	7138358	WOUWDLUCZDDDRG-UHFFFAOYSA-N	291.694	1.103	50	40	CDGB	
O=C(NNc1ncnc2[nH]cnc12)c1ccc(Cl)cc1	16758280	MUSGOFPYQJMZNH-UHFFFAOYSA-N	288.698	1.763	50	40	CDGB	
C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)CCl	70637668	RSPOUWDIVMIHSL-VIFPVBQESA-N	276.764	1.693	50	40	CDGB	
C=C1CC(C(=O)N/N=C/c2ccc3c(c2)OCO3)C1	408718537	VZUZKXLAMDBURK-VIZOYTHASA-N	258.277	1.832	50	40	CDGB	
O=S1(=O)C[C@H](OC[C@@H](Cl)CCl)[C@@H](Cl)C1	215929528	OTBFJKBRVDCGDS-ACZMJKKPSA-N	281.588	1.254	50	40	CDGB	
NNC(=O)c1cnc2ccc(Br)cc2c1N	40175583	XCHYRFPATUPTQO-UHFFFAOYSA-N	281.113	1.183	50	40	CDGB	
C/C(=N\NC(=O)/C=C\C(=O)O)c1cccc([N+](=O)[O-])c1	100845067	LANCZVLGWNPHKE-AVHOOITRSA-N	277.236	1.076	50	40	CDGB	
O[C@@H](CCl)CN1CCN(c2ccccc2F)CC1	20385016	CTBSHSUWCHXCTL-NSHDSACASA-N	272.751	1.547	50	40	CDGB	
Nc1ccc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)cc1	103203	PTTMHDPDUZCXFV-CXUHLZMHSA-N	284.275	1.941	50	40	CDGB	
N#C/C(=N\Nc1c(Cl)cccc1Cl)C(=O)NN	353265	YHCVNWRRYQVTIU-VIZOYTHASA-N	272.095	1.275	50	40	CDGB	
COc1ccc(C(=O)NNc2nc(C)cc(C)n2)c(O)c1	22233333	YXIYJBWPBDZHBI-UHFFFAOYSA-N	288.307	1.565	50	40	CDGB	
Cc1ccc(Cl)c(OCn2ccc(C(=O)NN)n2)c1	2535607	JNTSPXUWTNAIBW-UHFFFAOYSA-N	280.715	1.485	50	40	CDGB	
COc1ccc(CC(=O)NNC(C)=O)cc1Cl	27579254	DFZUGFFGXXDLRH-UHFFFAOYSA-N	256.689	1.058	50	40	CDGB	
COc1ccc(CNC(=O)/C(C#N)=C/N(C)C)cc1	68575484	GCHNXGBJWITHHB-ZRDIBKRKSA-N	259.309	1.280	50	40	CDGB	in-vitro
CCCNC(=S)NNC(=O)c1csc(C)c1	16989687	OAATYRSSOZTCLD-UHFFFAOYSA-N	257.384	1.575	50	40	CDGB	
CCNC(=O)NNC(=O)c1cccc(Br)c1	49183718	KTPVBDQFCPCLNO-UHFFFAOYSA-N	286.129	1.413	50	40	CDGB	
CCOC(=O)N1CCC2(OCCO2)[C@@H](Br)C1	584658207	QLCVEDMSYIVTPZ-QMMMGPOBSA-N	294.145	1.355	50	40	CDGB	
Cc1cc(Br)cc(C)c1OCC(=O)NN	244379	SDXRWLZNJUBJBZ-UHFFFAOYSA-N	273.130	1.435	50	40	CDGB	
COC(=O)/C(C#N)=C/Nc1ccc(Br)cn1	101645836	CNCCADVPSSFRLY-FNORWQNLSA-N	282.097	1.836	50	40	CDGB	
COc1c(C(=O)NN)cc(C(C)(C)C)cc1[N+](=O)[O-]	57339263	FXSPEWSHAJGRGW-UHFFFAOYSA-N	267.285	1.504	50	40	CDGB	
COc1ccc(C)cc1NC(=O)C(=O)NN=C(C)C	59434006	IFNSSRBDOAOKMV-UHFFFAOYSA-N	263.297	1.454	50	40	CDGB	
CCOC(=O)/C(C#N)=C/Nc1ccc(N(C)CCO)cc1	64372562	YHIMAZDSWUWXGN-VAWYXSNFSA-N	289.335	1.498	50	40	CDGB	
CCCCOc1ccc(/C=N/NC(=O)C(=O)NCC)cc1	4117857	UZQRPQSCFOSXGG-GZTJUZNOSA-N	291.351	1.452	50	40	CDGB	
CCC(=O)NNC(=O)[C@@H](C)SCc1ccccc1	69777541	AZACREYOHQMTKW-SNVBAGLBSA-N	266.366	1.866	50	40	CDGB	
N#C/C(=C\c1cccc(F)c1F)C(=O)NC(N)=O	95393942	YYZDZSNUPZOWJJ-QPJJXVBHSA-N	251.192	1.067	50	40	CDGB	
O=C(CCCl)Nc1ccccc1C(=O)Nn1cnnc1	14406078	HTAGMRYMTHVUEB-UHFFFAOYSA-N	293.714	1.229	50	40	CDGB	
CSc1ccc([C@H]2C(C#N)=C(N)Nc3ncnn32)cc1	55104081	IKTKRVNQQOGFTH-NSHDSACASA-N	284.348	1.709	50	40	CDGB	
O=C(NNC(=O)c1cccs1)c1cccc(F)c1	296407	HSGCCSULUBOKNS-UHFFFAOYSA-N	264.281	1.962	50	40	CDGB	
O=C(N/N=C/c1c[nH]c2ccccc12)c1cnccn1	551840	UGIASCWDERDDPX-QGMBQPNBSA-N	265.276	1.722	50	40	CDGB	
CN(C)NP(=O)(c1ccccc1)c1ccccc1	1707233	DWZGFBSQBUBZTL-UHFFFAOYSA-N	260.277	1.982	50	40	CDGB	
NC(=O)N/N=C/c1ccc(I)cc1	59502295	SDFLNVCSEZLNSN-VZUCSPMQSA-N	289.076	1.293	50	40	CDGB	
CNC(=O)[C@@]12CC[C@](C)(C(=O)[C@H]1Br)C2(C)C	100748354	XXOXPFUKTAFSGK-NZXMKCKXSA-N	288.185	1.891	50	40	CDGB	
O=C(Cl)c1cc2ncc(Br)cn2n1	2537547	WXDSXXRVHKPKMF-UHFFFAOYSA-N	260.478	1.871	50	40	CDGB	
COc1cc2c(cc1OC)CN(C(=O)CCl)CC2	4218521	KHDGBPOMQWRELV-UHFFFAOYSA-N	269.728	1.827	50	40	CDGB	in-vitro
COc1ccc(/C=N\NC(=O)c2cnccn2)c(OC)c1	13893761	PMEQAWSZPJDTHJ-IUXPMGMMSA-N	286.291	1.258	50	40	CDGB	
Cn1nccc1CO[C@H](CCl)CBr	110748288	JVBMEUDAICDCAH-QMMMGPOBSA-N	267.554	1.939	50	40	CDGB	
Cn1cccc1C(=O)NNC(=O)c1cc2c(s1)CCC2	9951208	TYQFSEDIKJYADL-UHFFFAOYSA-N	289.360	1.650	50	40	CDGB	
CCOC(=O)/C(C#N)=C/c1ccc(OCC(N)=O)cc1	8227454	SNCAMQHSQALQTP-YRNVUSSQSA-N	274.276	1.021	50	40	CDGB	
O=S(=O)(c1cccnc1)N(CCCl)CCCl	6500249	VCBYPDPPLKISLM-UHFFFAOYSA-N	283.180	1.550	50	40	CDGB	
CC(C)c1n[nH]c2c1C1(CCN(C)CC1)C(C#N)=C(N)O2	36860	ZJVCSRLNLCALHG-UHFFFAOYSA-N	287.367	1.583	50	40	CDGB	
Cc1nonc1C(=O)N/N=C/c1ccccc1Cl	6796326	FORJQQJWLHQQKU-AWNIVKPZSA-N	264.672	1.795	50	40	CDGB	
CCC(CC)=NNC(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1	58885899	HPTNRIPHVWHJGO-UHFFFAOYSA-N	292.295	1.826	50	40	CDGB	
CCOC(=O)N/N=C/c1ccc(N2CCOCC2)s1	3275997	BZLZBEQYXYUOKA-UKTHLTGXSA-N	283.353	1.665	50	40	CDGB	
O=C(N/N=C/c1ccncc1)c1nc(O)c2ccccc2n1	13638055	MDZQPXZRPVVIJO-RQZCQDPDSA-N	293.286	1.494	50	40	CDGB	
CC1(C)[C@]2(CO)CC[C@@]1(C(=O)O)[C@@H]2Br	85398878	BUENEWIZQLXVKL-UASFKTIASA-N	263.131	1.633	50	40	CDGB	
O=S1(=O)C[C@H](NCc2cccc(Cl)c2)[C@@H](Cl)C1	575419877	ACFVGPFLUXXIRN-QWRGUYRKSA-N	294.203	1.834	50	40	CDGB	
O=C(N/N=C/c1ccncc1)c1ccc2[nH]cnc2c1	546887	JFNBXMHQBVNAHV-QGMBQPNBSA-N	265.276	1.722	50	40	CDGB	
CC(C)(C)c1cc(C(=O)N/N=C/c2cccnc2)[nH]n1	134916	VLVLWMODLKREAS-CXUHLZMHSA-N	271.324	1.866	50	40	CDGB	
CCNc1nc(Cl)nc(N2C[C@H](CCl)OC2=N)n1	5003904	KPWZAXOKCQYFDX-YFKPBYRVSA-N	291.142	1.336	50	40	CDGB	
O=C(N/N=C/c1ccccc1O)C(=O)NC1CCCCC1	3009165	AOSUJRKDTWVTGF-MHWRWJLKSA-N	289.335	1.291	50	40	CDGB	
COC(=O)CSC1=C(C#N)[C@H](C)[C@H](C#N)C(O)=N1	495608	BPALEUDCOJBWKA-RQJHMYQMSA-N	265.294	1.374	50	40	CDGB	
Nc1ccccc1C(=O)N/N=C/c1ccc(O)c(O)c1	45706	LESGANZVUQGHPC-LZYBPNLTSA-N	271.276	1.444	50	40	CDGB	
CCCC(=O)NC(=S)NNC(=O)c1cccs1	6634793	KFEPWWWPDLINHP-UHFFFAOYSA-N	271.367	1.184	50	40	CDGB	
CC[C@@H](C)NC(=S)NNC(=O)c1ccccc1F	6952611	VZDCITKKTOJNJX-MRVPVSSYSA-N	269.345	1.733	50	40	CDGB	
CCNC(=S)NNC(=O)c1ccc(Br)o1	2103321	HBEXAXXPWXIWGF-UHFFFAOYSA-N	292.158	1.171	50	40	CDGB	
O=C(CCl)NC(=O)Nc1ccc2c(c1)OCCO2	3886413	IOBIWHAMQZUZRH-UHFFFAOYSA-N	270.672	1.345	50	40	CDGB	
N#C/C(=C\Nc1cccc2cccnc12)c1nnn[nH]1	5390888	CGHUADFJAKJZGZ-CSKARUKUSA-N	263.264	1.724	50	40	CDGB	
COc1cc(/C(C)=N\NC(=O)c2cnccn2)ccc1O	4898133	RCPNYIQUFPVDQX-MFOYZWKCSA-N	286.291	1.345	50	40	CDGB	
CCOC(=O)/C(C#N)=C/NNC(=O)c1cc(C)oc1C	7697735	AXMKWAPZWQOZPO-JXMROGBWSA-N	277.280	1.101	50	40	CDGB	
Cc1ccc(C(=O)NNC(=O)c2ccco2)cc1C	8190506	ZAPZOGWFNBDOPZ-UHFFFAOYSA-N	258.277	1.971	50	40	CDGB	
Cc1noc(C)c1CNC(=O)NNC(=O)c1ccoc1C	84023502	OLHHUKCFKVDDLS-UHFFFAOYSA-N	292.295	1.337	50	40	CDGB	
N#C/C(=C\c1ccccc1OCC(=O)O)C(N)=S	408541917	FRQJAQVAKRYRNS-WEVVVXLNSA-N	262.290	1.343	50	40	CDGB	
C[N+](C)(C)CC(=O)N/N=C\c1ccc(Cl)cc1	31937772	MUODYNWAXCTDBD-ZSOIEALJSA-O	254.741	1.496	50	40	CDGB	
NC(=O)N/N=C\c1cc(Br)ccc1O	73431795	CIJGWMHMBHKRBR-WCIBSUBMSA-N	258.075	1.157	50	40	CDGB	
O/N=C1\[C@H]2[C@H]3[C@@H]4C[C@@H]5[C@@H]3[C@@H](Br)[C@@H]2[C@@H]5[C@H]14	195530581	FLIVZDHPXLXDIL-JQDLPEKQSA-N	254.127	1.968	50	40	CDGB	
Cc1ccsc1/C=C/C(=O)NNC(=O)CCl	2577788	UIVDXUGTDHQRMO-NSCUHMNNSA-N	258.730	1.456	50	40	CDGB	
Cc1ccc(C(=O)N/N=C\c2c(C)cc(O)cc2O)cn1	4579365	WODVAWNJKQBALW-IUXPMGMMSA-N	285.303	1.874	50	40	CDGB	
CC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)[C@@H]1C	181179	AWMHHQHWCGFEEY-LURJTMIESA-N	265.338	1.042	50	40	CDGB	
NNC(=O)c1cnn2c1nnc1c3ccccc3ccc12	1418856	NKPYZAKKMNVHIQ-UHFFFAOYSA-N	278.275	1.034	50	40	CDGB	
CCOC(=O)[C@@H]1C=C(C#N)O[C@@H]2[C@@H]1CCN2C(=O)OC	4267675	KESHMKFVFAVLSV-GMTAPVOTSA-N	280.280	1.018	50	40	CDGB	
N#C/C(=C\c1ccc(O)c(O)c1)C(=O)N1CCCC1	1421053	XMEINYDBLLFDFC-YRNVUSSQSA-N	258.277	1.627	50	40	CDGB	
CC(=O)O[C@]12C=C(C)[C@@H]([C@H]3C(=O)OC(=O)[C@@H]31)C(C)(C)C2	104130626	QNAPLFAEUJGFFE-RSQPEXBXSA-N	278.304	1.610	50	40	CDGB	
Cc1occc1C(=O)NNC(=O)[C@H]1CCCC[C@@H]1C(=O)O	3267796	SCBVLKOAIFNQJQ-QWRGUYRKSA-N	294.307	1.240	50	40	CDGB	
Cc1cccc(OCC(=O)NNC(=N)c2ccccn2)c1	8023207	QJWFZEYKUFXBRM-UHFFFAOYSA-N	284.319	1.415	50	40	CDGB	
CC(C)CN1C[C@H](c2cc(=O)[nH]c(CCl)n2)CC1=O	96529007	JOVHZLIBCHXGHT-SECBINFHSA-N	283.759	1.481	50	40	CDGB	
CC(C)CNC(=O)C(=O)N/N=C/c1ccc(O)c(Cl)c1	6326177	IVIQGXFDDBHPBQ-FRKPEAEDSA-N	297.742	1.268	50	40	CDGB	
O=C(C[n+]1ccccc1)N/N=C/c1cccc(F)c1	2705271	VIUSIFUBQXDJTK-MHWRWJLKSA-O	258.276	1.264	50	40	CDGB	
CN(C)c1ccc(C(=O)NNC(=O)c2ccccc2)cc1	2631400	GMGNWHWZRFLRGH-UHFFFAOYSA-N	283.331	1.827	50	40	CDGB	
Cn1cc(C(=O)NNc2ccccc2[N+](=O)[O-])cn1	32747749	XYJQKNFJHXNDHZ-UHFFFAOYSA-N	261.241	1.085	50	40	CDGB	
COc1cc(NC(=O)CCl)c(C(=O)O)cc1OC	545617	JIWBQNHBYOKMFC-UHFFFAOYSA-N	273.672	1.579	50	40	CDGB	
CCOC(=O)[C@H]1C=C(C#N)O[C@@H]2[C@@H]1CCN2C(=O)OC	4267676	KESHMKFVFAVLSV-OUAUKWLOSA-N	280.280	1.018	50	40	CDGB	
C[C@@H](Cl)C(=O)N[C@H](C)c1ccc(S(N)(=O)=O)cc1	35222647	AYMWXTIHOJTITC-HTQZYQBOSA-N	290.772	1.139	50	40	CDGB	
Cc1ccc(C)c(NC(=O)C(=O)N/N=C/c2ccncc2)c1	59459613	CMQXYCWXJBYJHZ-VCHYOVAHSA-N	296.330	1.787	50	40	CDGB	
C/C(CC(=O)N1CCCC1)=N\NC(=O)c1ccc(O)cc1	4598796	IMIQANHIMFWMFF-LFIBNONCSA-N	289.335	1.510	50	40	CDGB	
C/C(=N\NC(N)=O)[C@@H]1C[C@@H](c2ccccc2)C(=O)O1	4764946	MSIUWGXISBNJFT-AVVOLDSFSA-N	261.281	1.130	50	40	CDGB	
COCC(=O)NNC(=O)CSc1ccc(Cl)cc1	9576376	FZANZOPCEJSXTE-UHFFFAOYSA-N	288.756	1.226	50	40	CDGB	
C[C@@H](Br)C(=O)NCCc1ccc(O)c(O)c1	90615509	LGZVAJNPGRBFOC-SSDOTTSWSA-N	288.141	1.540	50	40	CDGB	
O=C(CC1(C(=O)O)CCCCCC1)NNC(=O)C1CC1	16479339	BYTAAPVNQUSQMD-UHFFFAOYSA-N	282.340	1.359	50	40	CDGB	
O=C(NNC(=O)c1ccc(Cl)s1)c1ccccn1	8197631	ZVAVXMOZNHDLOQ-UHFFFAOYSA-N	281.724	1.871	50	40	CDGB	
Cc1ccc(C(=O)NNC(=S)NCC(C)C)cc1	13998080	XJLBQQAQNIYJMM-UHFFFAOYSA-N	265.382	1.760	50	40	CDGB	
O=C(N/N=C\c1ccncc1)[C@@H]1COc2ccccc2O1	31892724	RPWBJAXMFQMTPY-DUPVFGOHSA-N	283.287	1.372	50	40	CDGB	
O=C(CCl)N1CCN(C(=O)CCl)c2ccccc21	1695595	SHIJGHOQPCDIOZ-UHFFFAOYSA-N	287.146	1.844	50	40	CDGB	
C[C@H](Cl)C(=O)NCCC(=O)Nc1ccc(N(C)C)cc1	8733440	GHMOWNFNWRFNKR-JTQLQIEISA-N	297.786	1.825	50	40	CDGB	
CCCNC(=O)C(=O)N/N=C/c1ccc(CC)cc1	59386539	YPSWHXRQVDGIBV-MHWRWJLKSA-N	261.325	1.225	50	40	CDGB	
CC(C)(C)OC(=O)N[C@H](CC1CCC1)[C@@H](O)C#N	59975740	LZUUVDRIDDRQHN-MNOVXSKESA-N	254.330	1.954	50	40	CDGB	in-vitro
CCCCNC(=O)NNC(=O)CNc1ccc(F)cc1	3342880	GMZACLQUIHBZEM-UHFFFAOYSA-N	282.319	1.368	50	40	CDGB	
CN(C)c1nc(N)nc(/C(C#N)=C\c2cccs2)n1	48346092	XLASGUJMNPPEJW-VURMDHGXSA-N	272.337	1.645	50	40	CDGB	
Cc1nc2c([nH]1)OC(N)=C(C#N)[C@H]2c1cccc([N+](=O)[O-])c1	5818061	OZDFMKADCKJSTG-LLVKDONJSA-N	297.274	1.845	50	40	CDGB	
CCCC(=O)NNC(=O)Nc1ccc([N+](=O)[O-])cc1OC	17023936	ZPUDTQMMHLSIHL-UHFFFAOYSA-N	296.283	1.556	50	40	CDGB	
Cc1ccc(C(=O)N/N=C\c2ccc([N+](=O)[O-])o2)o1	33247276	CHXBSXCDHQSSQB-SDQBBNPISA-N	263.209	1.853	50	40	CDGB	
COc1cc(/C=C(/C#N)C(=O)NC(C)C)ccc1O	33289549	AUWUFKPTHLCHHH-WDZFZDKYSA-N	260.293	1.832	50	40	CDGB	
C/C=C(C)\C=N/NC(=O)C(=O)N/N=C/C(C)=C/C	31637464	SZKAQMJZPFCRES-ANLGSKTASA-N	250.302	1.123	50	40	CDGB	
O=C(Cl)[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1	45953433	GIPHBUVYWACUNX-ZETCQYMHSA-N	268.656	1.713	50	40	CDGB	
CC(C)(C)C(=O)[C@@H](Br)S(C)(=O)=O	96517858	QHULPSAQQWDXSW-LURJTMIESA-N	257.149	1.367	50	40	CDGB	
O[C@@H]1[C@H]2[C@H]3C[C@@H]4[C@@H]2[C@H]2[C@@H](I)[C@H]4[C@@H]3[C@@H]12	245284458	RXTXQWBRGIFYJK-QHYCBPNOSA-N	288.128	1.539	50	40	CDGB	
O=C(NNC(=O)c1ccccc1F)c1cccnc1	12020162	CAZQTHQECCQYKB-UHFFFAOYSA-N	259.240	1.296	50	40	CDGB	
C[C@@H](NC(=O)CCl)[C@H](c1ccccc1)N1CCOCC1	20268528	RZKONKLIGXYUSL-IUODEOHRSA-N	296.798	1.803	50	40	CDGB	in-vitro
CCc1[nH]nc2c1[C@]1(CCN(C)C[C@@H]1C)C(C#N)=C(N)O2	4625817	FNEJHFJOZCIQIG-VFZGTOFNSA-N	287.367	1.268	50	40	CDGB	
C=CCNC(=O)/C(C#N)=C\c1ccc2c(c1)OCCO2	33482342	HFDFUVBUGZGGLG-WQLSENKSSA-N	270.288	1.667	50	40	CDGB	
CC1(C)CC(N2CCOCC2)=C(C=C(C#N)C#N)CO1	20764002	RFPNIJNJAJQEKZ-UHFFFAOYSA-N	273.336	1.745	50	40	CDGB	
CC(C)CN1C[C@H](C(=O)NNc2ccc(F)cc2)CC1=O	32809332	OWRJDYPQTOBLPZ-LLVKDONJSA-N	293.342	1.773	50	40	CDGB	
CCNC(=O)C(=O)N/N=C/c1ccccc1C(F)(F)F	33693925	SXOOBXVDLYIIGJ-REZTVBANSA-N	287.241	1.292	50	40	CDGB	
CS(=O)(=O)c1ccccc1C(=O)CBr	39296524	MXFPKVYLTQKKFV-UHFFFAOYSA-N	277.139	1.668	50	40	CDGB	
N#C/C(=C/c1ccccc1Br)C(N)=O	4263355	NNFOXMASXHPUKU-YVMONPNESA-N	251.083	1.841	50	40	CDGB	
O=C(Nc1ccccc1)N[C@H]1CS(=O)(=O)C[C@@H]1Cl	973494	WDOATTIPRJSJMN-UWVGGRQHSA-N	288.756	1.213	50	40	CDGB	
CC[C@H](C)O[C@@]1(C)OC(N)=C(C#N)C1=C(C#N)C#N	100240572	YIVNWQUPGIMYBN-SDBXPKJASA-N	258.281	1.586	50	40	CDGB	
O=C(CNC(=O)c1cccs1)N/N=C/c1ccccc1	2771258	INYGKCRZJHSNLR-CXUHLZMHSA-N	287.344	1.628	50	40	CDGB	
CC[C@@H](C)N(C(=O)CCl)[C@H]1CCS(=O)(=O)C1	3886783	OYNIAFDLRPXDLT-BDAKNGLRSA-N	267.778	1.039	50	40	CDGB	
Cc1cc(C)nc(NNC(=O)[C@H]2C[C@H]2c2ccco2)n1	49398704	DNZNBYFNDOAHON-MNOVXSKESA-N	272.308	1.933	50	40	CDGB	
COC(=O)c1cc(C(=O)Cl)n(CC(F)F)n1	408717645	MEZYJUSEYGPVDX-UHFFFAOYSA-N	252.604	1.314	50	40	CDGB	
O=C(N[C@H](C(=O)O)[C@H](O)c1ccccc1)C(Cl)Cl	1679397	CGTZHLZMAVHUBS-JGVFFNPUSA-N	292.118	1.093	50	40	CDGB	
O=C(Cc1cc(O)n[nH]1)N/N=C/c1cccc(Cl)c1	5350027	OEUSLJFNYUIHCX-VGOFMYFVSA-N	278.699	1.462	50	40	CDGB	
C=CCc1cccc(/C=N/NC(=O)c2nonc2C)c1O	59496	STLSQKZWXYODJU-OVCLIPMQSA-N	286.291	1.576	50	40	CDGB	
Cc1ccccc1OCC(=O)NNC(=O)c1cccs1	569208	IAAKDJOJULUNCH-UHFFFAOYSA-N	290.344	1.897	50	40	CDGB	
CO[C@@]1(c2ccccc2)OC(N)=C(C#N)C1=C(C#N)C#N	101356882	BZZCLQZGWYHYPJ-HNNXBMFYSA-N	278.271	1.554	50	40	CDGB	
Cn1/c(=N/C[C@H](O)CCl)sc2ccccc21	13161866	JGLNOFRFDANVBP-KXVPCBDSSA-N	256.758	1.740	50	40	CDGB	
CCO/C=C(\C#N)C(=O)N[C@H](C)c1nc(C(C)(C)C)no1	98053064	QRFQZBYCYCWIFK-NCXKZPMSSA-N	292.339	1.988	50	40	CDGB	
Cc1ccc(/C=C(/C#N)C(=O)NC[C@H]2CCCO2)o1	33934022	MISANQOGPPLWIM-LWMSPQMPSA-N	260.293	1.790	50	40	CDGB	
CS(=O)(=O)[C@@H](Br)C(=O)c1ccccc1F	96517846	BOEVZGQKESEHFE-SECBINFHSA-N	295.129	1.774	50	40	CDGB	
N#CC1=C(c2ccc(Cl)cc2)Nc2ncnn2[C@H]1N	226760808	QWGNBBWUUPNGPB-LLVKDONJSA-N	272.699	1.749	50	40	CDGB	
NC(=O)N/N=C(/C[C@H]1OC(=O)c2ccccc21)c1ccco1	6576179	GQDWRGMCFBRNHV-GPLLRDDGSA-N	299.286	1.954	50	40	CDGB	
CN(C)C(=O)/C(C#N)=C\c1ccccc1OCC#N	59334931	ZSGPFEOQZLDDTB-XFXZXTDPSA-N	255.277	1.584	50	40	CDGB	
Cc1ccc(/C=C(/C#N)C(=O)N(C)C)cc1[N+](=O)[O-]	59333800	SFRPQHPVUATDSC-WDZFZDKYSA-N	259.265	1.898	50	40	CDGB	
C=CCNC(=S)NNC(=O)[C@@H](CC(C)C)C[C@H](C)O	13656017	SSTOEXOPPBZPDR-QWRGUYRKSA-N	287.429	1.101	50	40	CDGB	
CC(=O)NNc1ncnc2c1cnn2-c1ccccc1	4355102	KBKIKSJHYIDZSJ-UHFFFAOYSA-N	268.280	1.279	50	40	CDGB	
CC(C)CC(=O)NNS(=O)(=O)c1ccc(Cl)s1	7386736	VIQMRQVKMNSHEW-UHFFFAOYSA-N	296.801	1.757	50	40	CDGB	
CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCNC1	71257425	HUMYVCTVABDRKT-MRXNPFEDSA-N	275.396	1.534	50	40	CDGB	in-vitro
Cc1nc2c(s1)CCc1oc(C(=O)NN)c(C)c1-2	72221215	RNCXOOXPMFQTIY-UHFFFAOYSA-N	263.322	1.722	50	40	CDGB	
CS(=O)(=O)[C@H](Cl)[C@@H](O)c1cccc(F)c1	96518878	FGHMJTMMUAENST-IUCAKERBSA-N	252.694	1.469	50	40	CDGB	
COc1ccc(S(=O)(=O)CCC(=O)Cl)cc1	11895997	YDSVLAUPQJAQOE-UHFFFAOYSA-N	262.714	1.624	50	40	CDGB	
CCOC(=O)NNC(=O)c1ccc(N(C)C)cc1	40459704	JGZOXNIAYQUDHS-UHFFFAOYSA-N	251.286	1.144	50	40	CDGB	
NNC(=O)CCn1ccc(=O)c2ccc(Cl)cc21	64873661	BSYSLADCJGKMAJ-UHFFFAOYSA-N	265.700	1.035	50	40	CDGB	
CCCC(=O)NNC(=S)Nc1ccc([N+](=O)[O-])cc1	6389095	KEEDUBRUPQWPCB-UHFFFAOYSA-N	282.325	1.713	50	40	CDGB	
N#CCC(=O)N/N=C/c1ccc(Br)s1	38824196	CNLPOKJCNDSJFT-VZUCSPMQSA-N	272.127	1.874	50	40	CDGB	
Cn1c(=O)nc(O)c2c1nc(Cl)n2CCCCl	618256677	LNXANKUDPTZQEZ-UHFFFAOYSA-N	277.111	1.118	50	40	CDGB	
CCOC(=O)/C(C#N)=C(\O)NC1=NCCCCC1	16925921	BQMULKSHNVVWHY-LUAWRHEFSA-N	251.286	1.405	50	40	CDGB	
C[C@H]1C[C@@H]1C(=O)NNC(=O)Cc1ccc(F)cc1	21969014	LJIZTOLZASEEPX-KWQFWETISA-N	250.273	1.172	50	40	CDGB	
CN(CCCl)c1ccc([N+](=O)[O-])c2nonc12	85409588	IKBYOXJPYRJUMY-UHFFFAOYSA-N	256.649	1.806	50	40	CDGB	
O=C(CCl)NCc1cc(Cl)cc([N+](=O)[O-])c1O	16383322	KONMJZOXTOKTNK-UHFFFAOYSA-N	279.079	1.809	50	40	CDGB	
Cc1ccccc1NCCC(=O)NNc1ncccn1	45910312	MWXIPHPSSYKXRA-UHFFFAOYSA-N	271.324	1.730	50	40	CDGB	
C/C(=N/NC(=O)CC#N)[C@H]1COc2ccccc2O1	4117894	UYPLDBKBDJVSSC-CDCQXCROSA-N	259.265	1.232	50	40	CDGB	
Cc1cccc(C(=O)NNc2ncnc3[nH]cnc23)c1	16758283	XVVBDWYTQRZZSX-UHFFFAOYSA-N	268.280	1.418	50	40	CDGB	
O=C(COc1cccc(F)c1)NNC(=O)c1ccco1	8354437	MSFGKCOZIHWGHA-UHFFFAOYSA-N	278.239	1.259	50	40	CDGB	
N#CC1=C(N)n2ncnc2N[C@@H]1c1c(F)cccc1Cl	18199165	GZLUIUFCASYGEZ-JTQLQIEISA-N	290.689	1.888	50	40	CDGB	
CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)CCl)C1	79392439	YNQPVKUFUAKAJC-MRVPVSSYSA-N	262.737	1.351	50	40	CDGB	
CN1CCN(C(=O)/C(C#N)=C/c2ccccc2)CC1	40844774	JIRXNOMPOIYEMX-SDNWHVSQSA-N	255.321	1.368	50	40	CDGB	
C/C(N)=C(\C#N)C(=O)CSc1nnc2ccccn12	104794112	JAOCLYKJYXTYJM-HJWRWDBZSA-N	273.321	1.147	50	40	CDGB	
N#Cc1ccccc1OCC(=O)N/N=C/c1cccc(O)c1	33143	BWITVNKFGDZLPF-VCHYOVAHSA-N	295.298	1.793	50	40	CDGB	
O=C(Cc1cccnc1)N/N=C/c1ccc([N+](=O)[O-])cc1	137877	CNKBVKWXIKHHLD-MHWRWJLKSA-N	284.275	1.683	50	40	CDGB	
CCOC(=O)c1nc(NC(=O)CCl)sc1C	16990403	PBIXPOZLXLNPAU-UHFFFAOYSA-N	262.718	1.806	50	40	CDGB	
CC1=C(C#N)[C@@](Nc2nccs2)(C(F)(F)F)C(=O)N1	4717999	XFLXPZVWGXAHJB-VIFPVBQESA-N	288.254	1.783	50	40	CDGB	
O=C(COc1cccc(F)c1)NNC(=O)c1ccccc1	3609958	HCUZINRJJONCGX-UHFFFAOYSA-N	288.278	1.666	50	40	CDGB	
CC/C(=N\NC(C)=O)c1ccc(OC)c(OC)c1	408829078	NXTGFYYOXRKWRU-RVDMUPIBSA-N	250.298	1.954	50	40	CDGB	
CCn1cc(/C(C)=N/NC(=O)c2ccc(O)cc2)cn1	65997006	ZTWNPTGKBXEIFQ-MHWRWJLKSA-N	272.308	1.763	50	40	CDGB	
C=CCNC(=S)NNC(=O)[C@H](C)Oc1ccc(F)cc1	6850539	XYPOTMWMNHKFQU-VIFPVBQESA-N	297.355	1.274	50	40	CDGB	
COc1ccc(/C=C(\C#N)C(=O)N2CCOCC2)cc1O	408754993	SZCGPDYWHTVAAF-XYOKQWHBSA-N	288.303	1.167	50	40	CDGB	
O=C(Cn1nnc2ccccc21)N/N=C\c1cccc(O)c1	33299785	JFWFFCBPMABVHU-SXGWCWSVSA-N	295.302	1.287	50	40	CDGB	
CCc1ccc(/C=N/NC(=O)C[n+]2ccccc2)cc1	2705153	OVCWZCSPSNYYEJ-SFQUDFHCSA-O	268.340	1.687	50	40	CDGB	
COC(=O)c1ccc(CNC(=O)[C@@H](C)Cl)cc1	32626726	IZDWLSJOGMNKOY-MRVPVSSYSA-N	255.701	1.717	50	40	CDGB	in-vitro
CC(C)=C[C@@H]1[C@@H](C(=O)NNC(=O)C2CC2)C1(C)C	57160076	CCVRDKCBOIDBML-MNOVXSKESA-N	250.342	1.782	50	40	CDGB	
O=C(NNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)c1ccccc1	2758403	ZWPNMZGRWCHVDS-NEPJUHHUSA-N	288.303	1.115	50	40	CDGB	
COC(=O)[C@H]1Cc2ccccc2CN1C(=O)CCl	3348989	YOYAEGIJBAENNO-LLVKDONJSA-N	267.712	1.352	50	40	CDGB	in-vitro
Cn1cccc1/C=N/NC(=O)CNc1ccccc1	43276	UKTQHEAZOZNBDJ-MHWRWJLKSA-N	256.309	1.587	50	40	CDGB	
CN(C)c1nc(OCCCl)nc(N2CCCCC2)n1	5274369	XACLUMQMWXVDFB-UHFFFAOYSA-N	285.779	1.546	50	40	CDGB	
O=C(N/N=C/C=C\c1ccccc1[N+](=O)[O-])c1cnccn1	19835451	LPHKLEXVOYDEMO-DUWMRMEJSA-N	297.274	1.814	50	40	CDGB	
Cc1cccc(OCC(=O)NNC(=O)c2ccccc2)c1	584341	NYBKAGTUNFLZCA-UHFFFAOYSA-N	284.315	1.835	50	40	CDGB	
CN(C)c1cccc(C(=O)NNC(=O)/C=C/c2ccco2)c1	12641720	FRVUJNRXSNLAJU-CMDGGOBGSA-N	299.330	1.820	50	40	CDGB	
Cc1n[nH]c2c1[C@@H](c1ccsc1)C(C#N)=C(N)O2	6664224	MBKSCGSOCYPGBV-JTQLQIEISA-N	258.306	1.998	50	40	CDGB	
COc1ccc(/C=N/NC(=O)CN2CCCC2)c(OC)c1	4724256	KSKOKURGPCPPCP-MHWRWJLKSA-N	291.351	1.250	50	40	CDGB	
Cc1noc(C)c1CCC(=O)NNC(=O)c1ccco1	7539593	ZNOPMZHJCJKMCJ-UHFFFAOYSA-N	277.280	1.278	50	40	CDGB	
C#CCOc1ccc(/C=N/NC(C)=O)cc1OCC	7946439	SHXSGFNCZBVATN-XNTDXEJSSA-N	260.293	1.567	50	40	CDGB	
Cc1cc2c(=O)n(NC(=O)CCl)c(C)nc2s1	36610907	SEMBSUWYWCEPPX-UHFFFAOYSA-N	271.729	1.384	50	40	CDGB	
Cc1nc(CCc2ccccc2)ncc1C(=O)NN	223458044	YBXXLVVDPHXCRZ-UHFFFAOYSA-N	256.309	1.174	50	40	CDGB	
CCS(=O)(=O)[C@@H](Cl)[C@@H](O)c1ccc(F)cc1	96518951	DAOZXNLUWDNKRN-VHSXEESVSA-N	266.721	1.859	50	40	CDGB	
COc1ccc(C)cc1NC(=O)/C(C#N)=C/N(C)C	390830110	ITMWVJZVHYTNJK-PKNBQFBNSA-N	259.309	1.911	50	40	CDGB	
Cc1cccc(C(=O)NNC(=O)c2ccncc2)c1	569093	ODEHDWWMLHAZBE-UHFFFAOYSA-N	255.277	1.465	50	40	CDGB	
NNC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O	4192757	UVQLVMFUKVXFJD-UHFFFAOYSA-N	297.314	1.206	50	40	CDGB	
CCOC(=O)COc1ccc(/C=C(\C#N)C(N)=O)cc1	408927117	OOJOCGRQONFDRB-YRNVUSSQSA-N	274.276	1.021	50	40	CDGB	
COc1c2c(c(OC)c3c1OCO3)CCC(C=O)=C2	66055383	UNEIYWKSVDTBQX-UHFFFAOYSA-N	262.261	1.961	50	40	CDGB	
CN(C)c1cccc(C(=O)NNC(=S)NC(C)(C)C)c1	408585326	DMVYWSWMIXBZCU-UHFFFAOYSA-N	294.424	1.660	50	40	CDGB	
COc1ccc(OC(F)F)c(/C=C(\C#N)C(N)=O)c1	96298448	MJJAARGUCRVSGO-XBXARRHUSA-N	268.219	1.689	50	40	CDGB	
Cc1ccc(NC(=O)NNC(=O)C[C@H](C)O)cc1C	16990887	KPOGYLDWGQCPIQ-JTQLQIEISA-N	265.313	1.227	50	40	CDGB	
O=C(N/N=C/c1ccccc1C(=O)O)c1ccncc1	351632	RMLOMEXOUPLRRO-CXUHLZMHSA-N	269.260	1.544	50	40	CDGB	
CC1=NNC(=O)[C@H]1CCC(=O)N/N=C(/C)c1ccco1	100914253	PSKSNRBXPZJROZ-QNKACBJSSA-N	276.296	1.022	50	40	CDGB	
N#CC(Cc1ccccc1)(Cc1ccccc1)C(=O)NN	550085	RQMQTFQTUXCACW-UHFFFAOYSA-N	279.343	1.972	50	40	CDGB	
O=S1(=O)CC[C@@H](Br)[C@@H]1Br	4829686	IWPCGTXDZACYSU-QWWZWVQMSA-N	277.965	1.289	50	40	CDGB	
Cc1cc(C)nc(NNC(=O)COc2ccccc2F)n1	29066127	VBTPHMSIBCGXGY-UHFFFAOYSA-N	290.298	1.755	50	40	CDGB	
CCN(CC)c1ccc([N+](=O)[O-])cc1/C=N/NC(C)=O	408999391	KTHCFWITIPGMJK-NTEUORMPSA-N	278.312	1.911	50	40	CDGB	
O=C(CCl)NCc1ccccc1CN1CCCC1=O	68583561	HZQHEHFQXFURPS-UHFFFAOYSA-N	280.755	1.664	50	40	CDGB	in-vitro
O=C(N/N=C/c1ccccc1)c1cn2ccncc2n1	43761208	VGWAUEQVSKYTCI-LZYBPNLTSA-N	265.276	1.493	50	40	CDGB	
CN(/N=N\c1[nH]cnc1C(=O)NN)C1CCCCC1	84460275	OGPOVEXXLGHELU-MSUUIHNZSA-N	265.321	1.276	50	40	CDGB	
Cc1cc(C(=O)N/N=C/c2ccc(F)s2)n[nH]1	252489709	JXUUFQIWZYRANK-LFYBBSHMSA-N	252.274	1.683	50	40	CDGB	
N#C[C@]1(C(N)=O)C[C@H](Br)[C@H](Br)C1	253390090	AJRQOPKXIAMEGM-CNYLLVADSA-N	295.962	1.302	50	40	CDGB	
O=C(CCl)OCc1cn(-c2ccccc2)nn1	1391268	WHJIOWTYDUYQSO-UHFFFAOYSA-N	251.673	1.549	50	40	CDGB	
COc1ccc(NC(=O)C/C(C)=N/NC(=O)CC#N)cc1	100922315	ISTYJHKOWIPYDS-LICLKQGHSA-N	288.307	1.430	50	40	CDGB	
Cc1nn(C)c2ncc(/C=C(/C#N)C(=O)NC(C)C)cc12	58173534	WBOXLKLUCRYAKY-XGICHPGQSA-N	283.335	1.708	50	40	CDGB	
N#C/C(=C\[C@@H]1CC=CCC1)C(=O)N[C@H]1CCS(=O)(=O)C1	16732825	RFPBALMBMLPJTC-BQFYNABESA-N	294.376	1.096	50	40	CDGB	
COc1cc(OC)c(OC)cc1/C=C(/C#N)C(N)=S	17143722	MOVGBOLFDPXJAS-WTKPLQERSA-N	278.333	1.905	50	40	CDGB	
O=C(CCC(=O)c1cccs1)NNC(=O)C1CC1	9750106	OQKFQFXIUUFFMI-UHFFFAOYSA-N	266.322	1.268	50	40	CDGB	
C[C@H](NC(=O)OC(C)(C)C)C(=O)NNc1ccccn1	71624644	JWMMKCNHXSBARG-VIFPVBQESA-N	280.328	1.438	50	40	CDGB	
C[C@@H]1CN(C(=O)[C@@H](C)Br)C[C@@H](C)O1	41699196	KVAHQSIBLJWSIJ-BWZBUEFSSA-N	250.136	1.406	50	40	CDGB	
COC(=O)[C@H](CC(=O)CCl)NC(=O)OC(C)(C)C	83317397	WAYGRXHRWZVBEY-QMMMGPOBSA-N	279.720	1.251	50	40	CDGB	
CS(=O)(=O)[C@@H](Cl)[C@@H](O)c1ccccc1F	96518875	PVOMFSAQPNAQRD-DTWKUNHWSA-N	252.694	1.469	50	40	CDGB	
Cn1ccc(C(=O)N/N=C/c2cccc(Cl)c2)n1	132337	KFCIVBYJUOSTHS-RIYZIHGNSA-N	262.700	1.837	50	40	CDGB	
Cc1cc(C)n(CC(=O)N/N=C/c2ccc(O)cc2O)n1	188875	JBXNDJDYCIAFAE-VIZOYTHASA-N	288.307	1.061	50	40	CDGB	
Cc1cc2c(c(=O)[nH]1)[C@H](c1ccc(O)cc1)C(C#N)=C(N)O2	5988369	IDHXFBFVKUPHRO-CYBMUJFWSA-N	295.298	1.607	50	40	CDGB	
CC1=C(C#N)C(=O)NC(=O)/C1=C\Nc1ccccc1C(=O)O	16694141	QKXVDMQKBSWGEK-XFFZJAGNSA-N	297.270	1.177	50	40	CDGB	
Cc1ccc2c(c1)C(=O)C(=O)N2CCBr	2668692	ZJUGLXLHONECCN-UHFFFAOYSA-N	268.110	1.919	50	40	CDGB	
N#C[C@@H](NNC(=O)Cc1ccccc1)c1cccc(O)c1	6574952	DVOJGAJPUYZCCD-OAHLLOKOSA-N	281.315	1.820	50	40	CDGB	
CC(=O)C[C@@H]1C[C@H]2[C@@H]3C=C[C@H]([C@H]4C(=O)OC(=O)[C@H]34)[C@H]12	100660240	NSZMLCNSHZITQR-FBSIBHIPSA-N	260.289	1.349	50	40	CDGB	
O=C(NNC(=O)C1CC1)c1cc2ccccc2cc1O	6886180	CMQWBXFOIUMNBE-UHFFFAOYSA-N	270.288	1.716	50	40	CDGB	
COc1cc(OC)cc(C(=O)NNC(=O)[C@H]2C[C@@H]2C)c1	17059351	LJCVEDJNRZFQQV-UFBFGSQYSA-N	278.308	1.121	50	40	CDGB	
NNC(=O)c1cc(C(F)(F)F)c2cc(F)ccc2n1	71261618	XBVDXXKPVAVWLE-UHFFFAOYSA-N	273.189	1.996	50	40	CDGB	
COC(=O)C(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1ccccc1	36559249	OMDILVWFACCYQK-ZDUSSCGKSA-N	298.298	1.510	50	40	CDGB	
NNC(=O)c1ccc2[nH]c(-c3cccnc3)nc2c1	216728449	MQUPOAFXMABIIH-UHFFFAOYSA-N	253.265	1.228	50	40	CDGB	
CS(=O)(=O)[C@@H](Br)[C@H](O)c1cccc(N)c1	96519021	PVIWTMOLWLNAGC-RKDXNWHRSA-N	294.170	1.068	50	40	CDGB	
NC(=O)C(=O)N/N=C/c1ccc(OCc2ccccc2)cc1	3575399	HDLPIYNVUICLEL-VCHYOVAHSA-N	297.314	1.201	50	40	CDGB	
O=C(Cc1nc2ccccc2[nH]1)N/N=C/c1ccccc1O	45295	SILGGTPBFARQHU-LICLKQGHSA-N	294.314	1.961	50	40	CDGB	
CC(=O)n1cc(/C=N/NC(=O)CC#N)c2ccccc21	235725	SCDSMRXTTAMHOL-LZYBPNLTSA-N	268.276	1.665	50	40	CDGB	
C/C(N)=C(\C#N)C(=O)CSc1nnc2n1CCCCC2	104805709	QLMVNZOPTQJHDJ-KTKRTIGZSA-N	291.380	1.422	50	40	CDGB	
CO/N=C(/CSS(=O)(=O)O)c1ccccc1	6482034	GXRLPWIAIDXOLW-KTKRTIGZSA-N	261.324	1.573	50	40	CDGB	
NC(=O)NNC(=S)Nc1cccc(C(F)(F)F)c1	9189521	FGUTYOJQEKERSM-UHFFFAOYSA-N	278.259	1.575	50	40	CDGB	
O=C1CCN(C(=O)CCCl)c2ccccc2N1	3671080	YOBHYJUVYSIBOA-UHFFFAOYSA-N	252.701	1.991	50	40	CDGB	
COc1ccc(C(=O)NNc2nc(C)cc(N)n2)cc1	225559700	VATOMHGFGAWYCH-UHFFFAOYSA-N	273.296	1.133	50	40	CDGB	
O=C(N/N=C/c1ccc(O)cc1)[C@@H](O)c1ccccc1	487394	BVXFEGWMTBEQSH-KNGSKEOJSA-N	270.288	1.576	50	40	CDGB	
CCNC(=S)Nc1ccc(/C(C)=N\NC(N)=O)cc1	5795374	YEQJNJUCZKADTN-PXNMLYILSA-N	279.369	1.385	50	40	CDGB	
CC1=C(C#N)C(=O)N(CCc2ccccc2)C(=O)/C1=C\N	6232670	OYGYACHEROXATG-LCYFTJDESA-N	281.315	1.281	50	40	CDGB	
COc1ccc(/C=C2\C(=O)N(C)C(=O)C(C#N)=C2C)cc1	5469753	NIKHMHLPBRSFFO-JYRVWZFOSA-N	282.299	1.917	50	40	CDGB	
Cc1ccc(C(=O)NNC(=O)c2cnccn2)cc1Cl	546514	CSCZBGIJICZEKY-UHFFFAOYSA-N	290.710	1.513	50	40	CDGB	
COc1ccc(CCNC(=O)[C@@H](C)Cl)cc1OC	2543377	MMWIZVNHBDQQKM-SECBINFHSA-N	271.744	1.990	50	40	CDGB	
COc1cccc(/C=N/NC(=O)C(=O)Nc2ccccc2)c1	59386442	YEDCQJIESZCEQJ-GZTJUZNOSA-N	297.314	1.784	50	40	CDGB	
COc1ccccc1/C=N/NC(=O)C(=O)NC1CCCC1	59515567	ZCVMQMDVDLBXNY-MHWRWJLKSA-N	289.335	1.204	50	40	CDGB	
Cc1ccc(C)c(Nc2nnc(CC(=O)NN)s2)c1	67172670	ZYBLROPJLUPTEQ-UHFFFAOYSA-N	277.353	1.431	50	40	CDGB	
COC(=O)/C(C#N)=C1/O[C@H](c2cccc(O)c2)CN1C	239563221	YLTRRVBAKIVLDN-LBPRGKRZSA-N	274.276	1.303	50	40	CDGB	
CN(C)c1ccc(/C=N/NC(=O)c2ccnn2C)cc1	361328	YZEAWTCFGWWWMH-XNTDXEJSSA-N	271.324	1.250	50	40	CDGB	
CC(=O)N1CCN(C(=O)/C(C#N)=C\c2ccccc2)CC1	6317869	IFYHLMBZRWZEOH-PTNGSMBKSA-N	283.331	1.284	50	40	CDGB	
O=C(CCl)OC[C@@H](CCl)OC(=O)CCl	2045418	KJNHLHNRYYAWBN-RXMQYKEDSA-N	263.504	1.158	50	40	CDGB	
COCCNC(=O)/C(C#N)=C/c1cccc([N+](=O)[O-])c1	6579883	WGIYZHMVSIOUGG-YRNVUSSQSA-N	275.264	1.264	50	40	CDGB	
CO[C@@H](C(=O)N/N=C/c1ccccn1)c1ccccc1	59472769	AZSDHDOCRQICCJ-SWEABUAFSA-N	269.304	1.919	50	40	CDGB	
CCCCC[C@@H]1C[C@H](/C(C)=N/NC(N)=O)OC1=O	4729086	RLTYDGPKBJKGAE-IIWNQVTDSA-N	255.318	1.543	50	40	CDGB	
O=C(NNC(=O)c1ccco1)c1cnn(-c2ccccc2)c1	8238866	USHPYZBIUULZJL-UHFFFAOYSA-N	296.286	1.540	50	40	CDGB	
NNC(=O)C1=NNC(c2ccccc2)(c2ccccc2)C1	72333610	ANFDGRUQBDJCLA-UHFFFAOYSA-N	280.331	1.269	50	40	CDGB	
OC[C@H](Br)C(F)(F)Br	64370205	AXMQNZRRMDTVHT-REOHCLBHSA-N	253.868	1.730	50	40	CDGB	
Cc1sc(/C=N\NC(N)=O)cc1Br	12372400	SXHWUVHPTLSPMB-KMKOMSMNSA-N	262.132	1.821	50	40	CDGB	
N#CCOc1ccc(/C=N/NC(=O)c2ccncc2)cc1	8063001	PIZHOUOWVGOLCH-WOJGMQOQSA-N	280.287	1.748	50	40	CDGB	
CC(=O)OC[C@@H](Br)CBr	1676091	XBRBHDGRUHMMCF-YFKPBYRVSA-N	259.925	1.708	50	40	CDGB	
CCOC(=O)/C=C1\SCC(=O)N1CCBr	57211581	XTXPYSSPMHXYKG-YVMONPNESA-N	294.170	1.361	50	40	CDGB	
COC(=O)C1=C(CCl)NC(=O)N[C@H]1c1ccc(O)cc1	57509064	WONHZAYDAJQMQS-NSHDSACASA-N	296.710	1.412	50	40	CDGB	
CNC(=O)/C(C#N)=C\c1ccc(O[C@@H](C)C(=O)O)cc1	59248119	GTORLCPUZWELSW-MKVDPYIPSA-N	274.276	1.191	50	40	CDGB	
O=C(N/N=C/c1ccc2nccnc2c1)c1ccncc1	2201617	KJZNIEQYRQSOHT-VXLYETTFSA-N	277.287	1.789	50	40	CDGB	
C=CCNC(=O)C(=O)N/N=C/c1cccc(OCC=C)c1	59501685	HNUWLWDRSAENBO-GZTJUZNOSA-N	287.319	1.004	50	40	CDGB	
CC[C@@H](Br)C(=O)NC[C@H]1CCCO1	61487374	UMQRPDKJZPACFQ-HTQZYQBOSA-N	250.136	1.455	50	40	CDGB	
CCc1cc(C(=O)NNC(=O)CCl)sc1C	3327245	ORNAVESLKQKKHV-UHFFFAOYSA-N	260.746	1.619	50	40	CDGB	
N#C/C(C(=O)Nc1nccs1)=C1/N=C(N)c2ccccc21	3394950	WTLMVDSBXYNRDW-KHPPLWFESA-N	295.327	1.735	50	40	CDGB	
Cc1ncc([N+](=O)[O-])n1CCI	5425140	ROXLQGHOPINWFU-UHFFFAOYSA-N	281.053	1.535	50	40	CDGB	
O=C(N/N=C\c1cccnc1)c1ccc2c(c1)OCO2	32123377	GFFQSFBDACWYHV-PXNMLYILSA-N	269.260	1.574	50	40	CDGB	
CCOC(=O)C/C(C)=N/NC(=O)[C@H](OC)c1ccccc1	408720317	YQRWAVXVFSDGPK-DSQDWWTGSA-N	292.335	1.819	50	40	CDGB	
NNC(=O)Cc1csc(-c2ccc(Cl)cc2)n1	32218998	SNYKFYTWAPNVTO-UHFFFAOYSA-N	267.741	1.996	50	40	CDGB	
Cc1cc(C)n(CC(=O)N/N=C2/C[C@H]3C=CC[C@H]23)n1	97992003	OBBLDINCVVWNCZ-PNZORISLSA-N	258.325	1.568	50	40	CDGB	
COC(=O)N/N=C/c1cc2c(cc1Cl)OCO2	178241	XDVYUOMMPQICBY-UUILKARUSA-N	256.645	1.759	50	40	CDGB	
CO[C@H]1O[C@@H](CCl)[C@@H](Cl)C[C@@H]1OC(C)=O	5063523	WBBHBLUJGMDNHY-JBDRJPRFSA-N	257.113	1.526	50	40	CDGB	
CC(C)(C)OC(=O)NCCNC(=O)[C@@H](F)Br	953061116	CVXZBSHEIIQSCX-ZCFIWIBFSA-N	299.140	1.318	50	40	CDGB	
O=C(N/N=C/c1cccs1)C(=O)N1CCCCCC1	4492015	ZUNUPNCQVAIXSJ-GXDHUFHOSA-N	279.365	1.601	50	40	CDGB	
O=C(Cc1ccc2c(c1)CCC2)NNC(=O)[C@@H]1CCCO1	32258475	YIVLLDZGOJIZLN-AWEZNQCLSA-N	288.347	1.044	50	40	CDGB	
CCOc1ccc(/C=N/NC(=O)Cc2cc(O)n[nH]2)cc1	523480	TXIDIFYLXWUZJG-OQLLNIDSSA-N	288.307	1.207	50	40	CDGB	
CCOC(=O)/C(C#N)=C\c1ccc(OCC(=O)O)cc1	33939731	QRRADHRLKWQGRC-XFFZJAGNSA-N	275.260	1.620	50	40	CDGB	
CCc1[nH]nc2c1[C@]1(CCN(C)C[C@H]1C)C(C#N)=C(N)O2	4631581	FNEJHFJOZCIQIG-PSLIRLAXSA-N	287.367	1.268	50	40	CDGB	
COc1cc(C)c(Br)c(C)c1C(=O)NN	57339666	NVCOXCARQMAJPX-UHFFFAOYSA-N	273.130	1.678	50	40	CDGB	
CCOC(=O)C/C(C)=N/NC(=O)COc1ccc(C)cc1	5952721	ATAKHLHYDRQGMA-FOWTUZBSSA-N	292.335	1.819	50	40	CDGB	
C/C=C(C)\C=N/NC(=O)C(=O)N/N=C/C(C)=C\C	31637468	SZKAQMJZPFCRES-RJNXZZQKSA-N	250.302	1.123	50	40	CDGB	
COc1cc(/C=N/NC(=O)CC2(C)OCCO2)ccc1O	62395	KEKKUWIAURCFRE-OQLLNIDSSA-N	294.307	1.004	50	40	CDGB	
CCOC(=O)CSC1=C(C#N)C(C)(C)[C@@H](C#N)C(=O)N1	2492208	WQVQFGAGAQJFMM-QMMMGPOBSA-N	293.348	1.314	50	40	CDGB	
Cc1snnc1C(=O)N/N=C/c1ccccc1F	1416845	FPSBDPWQXBKYDJ-AWNIVKPZSA-N	264.285	1.750	50	40	CDGB	
CC1(C)C(=O)[C@@H](SC#N)C[C@H](SC#N)C1=O	59608384	SWYZCCGNZJCUEW-BQBZGAKWSA-N	254.336	1.720	50	40	CDGB	
O=[P@](O)(c1ccccc1)c1nc2ccccc2[nH]1	101023601	AJVZDBZUNBNEBV-UHFFFAOYSA-N	258.217	1.784	50	40	CDGB	
CC1=C(C#N)C(=O)[C@@H](C)C(O)=C1CN1CCOCC1	100800081	MLQAQWXKPZOYND-SNVBAGLBSA-N	262.309	1.190	50	40	CDGB	
Cc1cc(C(=O)NNC(=S)NC[C@H]2CCCO2)cs1	8681094	XIALLCRKLCROGM-SNVBAGLBSA-N	299.421	1.344	50	40	CDGB	
CCCCNC(=S)NNC(=O)c1ccc2c(c1)OCO2	8685347	JWVFKDAQINCJNK-UHFFFAOYSA-N	295.364	1.324	50	40	CDGB	
CCOc1cc(/C=N/NC(C)=O)cc([N+](=O)[O-])c1O	409013057	MCKWDNHAIYLAAI-WUXMJOGZSA-N	267.241	1.169	50	40	CDGB	
CC(=O)Oc1ccc(/C=N/NC(=O)c2cccnc2)cc1	408785825	ZSHKGCSTJCGCNC-RQZCQDPDSA-N	283.287	1.771	50	40	CDGB	
N#Cc1ccc(C(=O)N/N=C2/CCn3cccc32)cc1	104056591	NOIZOGNCDHMXNO-LGMDPLHJSA-N	264.288	1.898	50	40	CDGB	
NC(=O)C(=O)N/N=C/c1ccc(-c2ccccc2)cc1	3291208	DUAXGWACGHNSSW-LICLKQGHSA-N	267.288	1.289	50	40	CDGB	
Cc1ccccc1C(=O)N/N=C1\N=C(N)c2ccccc21	16745753	YJVZMLFHBIMIDE-UHFFFAOYSA-N	278.315	1.806	50	40	CDGB	
Cc1cccc(/C=N/NC(=O)[C@@H](O)c2ccccc2)n1	59484654	LDZTXMORKCKDOE-KNGSKEOJSA-N	269.304	1.574	50	40	CDGB	
CCOc1ccccc1/C=N/NC(=O)C(=O)N1CCCC1	59435561	CASNDWKUJFDJOA-LFIBNONCSA-N	289.335	1.158	50	40	CDGB	
CN(C)c1ccc(C(=O)NNC(=O)C(F)(F)F)cc1	28628239	LUXMWAMWYNKVLM-UHFFFAOYSA-N	275.230	1.076	50	40	CDGB	
COC(=O)[C@H](CC(C)C)NC(=O)C(Cl)Cl	2989008	RXUPHGQTLLVVSW-LURJTMIESA-N	256.129	1.494	50	40	CDGB	
O=C(N/N=C/c1ccccc1)C(=O)N1CCCCCC1	59459690	XSJJSRUJQUZNFL-FOWTUZBSSA-N	273.336	1.539	50	40	CDGB	
CCOC(=O)N/N=C\c1ccc(S(O)(O)O)o1	100568690	HKIRVCTTWMGTJD-UITAMQMPSA-N	264.259	1.942	50	40	CDGB	
CCOC(=O)c1ccc(NNC(=O)CC)c([N+](=O)[O-])c1	4519733	ITENGMXBMBBJNU-UHFFFAOYSA-N	281.268	1.625	50	40	CDGB	
C[C@H]1CCCC[C@H]1NC(=S)NNC(=O)C1CC1	7526842	BWTSONIZUQQLGC-WCBMZHEXSA-N	255.387	1.470	50	40	CDGB	
NNC(=O)Cc1nnc(-c2ccc(Br)cc2)o1	67172674	BXNAVBYYPAWFRZ-UHFFFAOYSA-N	297.112	1.032	50	40	CDGB	
O=C(CCl)N1CCCO[P@]1(=O)NCCCl	72400261	KJRISYCCYWZCOF-OAHLLOKOSA-N	275.072	1.411	50	40	CDGB	in-vitro
CC(=O)CC(=O)NNC(=O)c1cc2ccccc2cc1O	5631651	SEFQRJXCUWNGHK-UHFFFAOYSA-N	286.287	1.286	50	40	CDGB	
CC(C)(/C=N/NC(=O)c1ccc([N+](=O)[O-])cc1)CO	3299394	XYEDKCWBZCUDBK-NTUHNPAUSA-N	265.269	1.329	50	40	CDGB	
N#CC1=C(N)N=C(S)[C@H](C(N)=O)[C@H]1c1ccccc1F	496372	YAAPJKWMAGHGGK-UWVGGRQHSA-N	290.323	1.047	50	40	CDGB	
CC(=O)N/N=C(\C)CC(=O)Nc1ccc(N(C)C)cc1	100923031	WQPRYDZPEOOOCB-MHWRWJLKSA-N	276.340	1.593	50	40	CDGB	
C/C(Cc1ccccc1)=N\NC(=O)CNC(=O)c1ccco1	4806664	HQAWFXYWSCMQOL-LDADJPATSA-N	299.330	1.744	50	40	CDGB	
C=CCn1ccnc1[C@](O)(C(=C)C#N)C(F)(F)F	8725305	OFVGPMJNIDEDGP-SNVBAGLBSA-N	257.215	1.899	50	40	CDGB	
CCOc1ccc(/C=C(/C#N)S(C)(=O)=O)cc1	96765705	VLDCMOOOVWHENI-WQLSENKSSA-N	251.307	1.994	50	40	CDGB	
CC(=O)N1CCN(c2ccc(C(=O)Cl)cc2)CC1	95704872	UXOVXEVIMHKKHG-UHFFFAOYSA-N	266.728	1.734	50	40	CDGB	
O=C(NNc1cccc(Cl)c1)C1CCNCC1	228937491	FKEMQNPGVTVKSE-UHFFFAOYSA-N	253.733	1.783	50	40	CDGB	
C/[N+]([O-])=C1\C(=O)[C@@]2(C)CC[C@H]1[C@]2(C)CBr	245204287	NJFGEVVMTPQGSP-DYELGHAASA-N	274.158	1.968	50	40	CDGB	
Cc1cc(C)n(CC(=O)NNC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)n1	106523187	JFCFPQHWOBJLMY-RWMBFGLXSA-N	290.367	1.084	50	40	CDGB	
O=C(c1ccccc1)N1C[C@H]2C[C@H](Br)[C@H]1[C@@H]2O	100301801	JXRJGLUSANXWQK-NOOOWODRSA-N	296.164	1.655	50	40	CDGB	
Cn1cc[n+](CCCI)c1	2026469	SIIMGKDUGIPXRB-UHFFFAOYSA-N	251.091	1.138	50	40	CDGB	
CCC1(CC)[C@H]2NC(=O)[C@]1(C#N)C(C#N)=C(Cl)N2	22145723	XATNHFQCPDWZDC-SKDRFNHKSA-N	264.716	1.336	50	40	CDGB	
O=C(NNC(=O)c1cccs1)c1ccc(F)cc1	320222	XMKHGGGFLGHPBD-UHFFFAOYSA-N	264.281	1.962	50	40	CDGB	
CCOC(=O)N/N=C\c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	71335851	WJPULSHMUBJSBE-WZUFQYTHSA-N	298.211	1.289	50	40	CDGB	
C[C@H](Br)C(=O)Nc1ccc(C(=O)O)c(O)c1	1749348	DDOIUCYUNNIGSJ-YFKPBYRVSA-N	288.097	1.812	50	40	CDGB	in-vitro
CS(=O)(=O)c1ccc(Cl)c(NC(=O)CCl)c1	3445948	QDGLPAWGHCOJBG-UHFFFAOYSA-N	282.148	1.921	50	40	CDGB	
Cc1ccc(NCC(=O)NNC(=O)c2ccsc2)cc1	12523587	SXLRTNINUXGGRR-UHFFFAOYSA-N	289.360	1.930	50	40	CDGB	
Cc1cc(C)c(C)c(S(=O)(=O)NNC(=O)C(C)C)c1C	9386855	AHJFLMRRCSQMGA-UHFFFAOYSA-N	298.408	1.886	50	40	CDGB	
CNC(=S)NNC(=O)[C@@H](C)Oc1cccc(Cl)c1	6824048	STVCJIQQWRHSFC-SSDOTTSWSA-N	287.772	1.232	50	40	CDGB	
CC/C(=N\NC(=O)OC)c1ccc2c(c1)CC(=O)N2C	98055014	IHRYSXXVUVWEHK-RVDMUPIBSA-N	275.308	1.676	50	40	CDGB	
Cn1ccnc1[C@H](NC(=O)CCl)c1ccccc1	9915581	BRNPCAZHCQBIIH-GFCCVEGCSA-N	263.728	1.865	50	40	CDGB	
Cc1cccc(-c2nc(C)cc(SCC(=O)NN)n2)c1	223458705	QWWOYHQJFSQKDA-UHFFFAOYSA-N	288.376	1.842	50	40	CDGB	
O=[S@@](c1ccccc1O)[S@](=O)c1ccccc1O	16892823	LIAWNNIXDQVCJS-HDICACEKSA-N	282.342	1.928	50	40	CDGB	
CCCOC(=O)[C@H](F)[C@H](Br)C(=O)OCCC	1556684	HRAOPKGWPNDMLC-JGVFFNPUSA-N	299.136	1.994	50	40	CDGB	
C=C(C)C(=O)NCCC(=O)Oc1ccc([N+](=O)[O-])cc1	1873963	CIOUJHCVWKGWSD-UHFFFAOYSA-N	278.264	1.583	50	40	CDGB	
CCOC(=O)/C=C/C(=O)NNC(=O)c1ccccc1Cl	4891269	DIKHZNCZLIYZDM-BQYQJAHWSA-N	296.710	1.220	50	40	CDGB	
O=C(CN1CCCCC1)N/N=C/c1ccc2c(c1)OCO2	20248436	WCQQZXMDEHYULE-CXUHLZMHSA-N	289.335	1.351	50	40	CDGB	
CC(C)N1C[C@@H](C(=O)NNc2ccc(F)cc2)CC1=O	46334135	PSLDCKFAKVAOTA-JTQLQIEISA-N	279.315	1.526	50	40	CDGB	
O=C(Cn1ccc2ccccc21)NNC(=O)c1ccncc1	4676216	IPJSUZVBDJSPRO-UHFFFAOYSA-N	294.314	1.498	50	40	CDGB	
Cc1occc1C(=O)NNC(=O)c1cnc2ccccc2n1	9738875	MDERHEJCPVZZMQ-UHFFFAOYSA-N	296.286	1.606	50	40	CDGB	
N#Cc1cccnc1N1CCC[C@H](NC(=O)CCl)C1	43220337	WRMGNGVBEDTTNE-NSHDSACASA-N	278.743	1.277	50	40	CDGB	
CO[Si](CCc1ccccc1)(OC)OCCNCCN	200041892	XKLJRDXPVLBKKA-UHFFFAOYSA-N	298.459	1.026	50	40	CDGB	
CC(/C=N\Nc1ccc(C(=O)O)cc1)=N/NC(=O)CC#N	104192010	MYZPNMNTOPUKOS-SRKDFGFSSA-N	287.279	1.188	50	40	CDGB	
O=C(N/N=C/c1ccc(O)cc1)C(=O)N1CCCCCC1	58884608	NAHDOJKIHOIJSM-LFIBNONCSA-N	289.335	1.245	50	40	CDGB	
O=C(N/N=C/C=C/c1ccccc1)c1nc[nH]c1[N+](=O)[O-]	3766688	DTOXARXICCIMTE-LHQXNBGVSA-N	285.263	1.747	50	40	CDGB	
CO[C@@H](O)[C@@]1(C)C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2	4108596	OFVUTKIAPUBETB-HIFRSBDPSA-N	292.335	1.325	50	40	CDGB	
COC(=O)c1c(C)[nH]c(C(=O)NNC(=O)CC(C)C)c1C	14136722	UVVJWNPCHNYZDS-UHFFFAOYSA-N	295.339	1.225	50	40	CDGB	
CCN(C[C@H]1COc2ccccc2O1)C(=O)CCl	9646782	XQHOHXFWOUPAFN-JTQLQIEISA-N	269.728	1.914	50	40	CDGB	
COc1cc(OC)c(/C=C(/C#N)C(=O)N(C)C)c(OC)c1	408852948	XLZULBPNFKIPFS-POHAHGRESA-N	290.319	1.708	50	40	CDGB	
O=C(O)CCC(=O)NNc1nc2ccccc2s1	1588731	JRLZIJNOYTYMFZ-UHFFFAOYSA-N	265.294	1.604	50	40	CDGB	
NC(=O)NNC(=S)Nc1cccc2ccccc12	13865762	JMKAHOLBRXMJJT-UHFFFAOYSA-N	260.322	1.710	50	40	CDGB	
O=C(Cn1nnc2ccccc21)N/N=C\c1cccs1	5185343	ITTJJIAUMPQPMH-ZSOIEALJSA-N	285.332	1.643	50	40	CDGB	
C/C(=N/NC(=O)c1ccccn1)c1ccc(O)cc1	13596655	WQKUOSBBLVUWOD-YBEGLDIGSA-N	255.277	1.941	50	40	CDGB	
COc1ccc(/C(C)=N/NC(=O)[C@H]2CCCO2)cc1F	43970298	JCWFJDDLRPLXBM-BPKVKKHESA-N	280.299	1.854	50	40	CDGB	
C[C@@H](Oc1ccc(F)cc1)C(=O)NNC(=O)C1CCCC1	8239397	NSJXLXHGILXVGV-SNVBAGLBSA-N	294.326	1.931	50	40	CDGB	
Cc1cc2c(c(=O)[nH]1)[C@@H](c1ccncc1)C(C#N)=C(N)O2	18266067	RSTOIHAYBGDMEE-LBPRGKRZSA-N	280.287	1.297	50	40	CDGB	
N#CC1=C(c2ccc(Cl)cc2)Nc2ncnn2[C@@H]1N	226760801	QWGNBBWUUPNGPB-NSHDSACASA-N	272.699	1.749	50	40	CDGB	
N#C/C(=C\N1CCOCC1)C(=O)NCc1ccccc1	96343710	VXHBVNBHEWHVRU-WYMLVPIESA-N	271.320	1.042	50	40	CDGB	
O=C(N/N=C/c1ccccc1C(=O)O)c1ccccn1	232323	XYKTWNBKRFGJBE-CXUHLZMHSA-N	269.260	1.544	50	40	CDGB	
CCCC/C(C)=N\NC(=O)C(=O)NCc1ccco1	59515711	HCXPKXQVQMOBHA-GDNBJRDFSA-N	265.313	1.578	50	40	CDGB	
O=C1NCCC[C@@H]1C(=O)N/N=C/c1cccc2ccccc12	59461544	FUDNJGXQWRNVPF-BKQORJHRSA-N	295.342	1.816	50	40	CDGB	
COC(=O)[C@@H]1CC/C(=C(\C#N)C(=O)OC(C)(C)C)N1	104273030	MJLDOQIIMPWYAI-QROTZFDESA-N	266.297	1.031	50	40	CDGB	
N#C/C(=C\c1cccs1)c1nn(CCO)c(N)c1C#N	4118862	VPIRFXTWYRNZTE-RMKNXTFCSA-N	285.332	1.455	50	40	CDGB	
CCCC[C@H](C[C@H](O)COCC(C)C)C(=O)NN	4828647	CVKKNZYHCVOMGZ-NEPJUHHUSA-N	260.378	1.206	50	40	CDGB	
Cc1cc(C)n(CC(=O)NNC(=O)c2cccc(F)c2)n1	15462557	CXSMRIZDPQEAHJ-UHFFFAOYSA-N	290.298	1.100	50	40	CDGB	
N#CC(C#N)=C(N)[C@@]1(C#N)[C@H](c2ccccc2)C1(C#N)C#N	66088258	NSPBUAORZVCLAY-CZUORRHYSA-N	284.282	1.587	50	40	CDGB	
CCCc1[nH]nc2c1[C@@]1(CN3CCC1CC3)C(C#N)=C(N)O2	39314922	AWIFSJBWJLVOSN-MRXNPFEDSA-N	299.378	1.412	50	40	CDGB	
C=CCNC(=O)/C(C#N)=C\c1ccc([N+](=O)[O-])cc1	5846648	ZWUGHTFXTPTERB-FLIBITNWSA-N	257.249	1.804	50	40	CDGB	
C/C(=N\NC(=O)c1ccncc1)c1ccc(O)cc1O	12572221	FLYFTBZHRIAXCH-CXUHLZMHSA-N	271.276	1.647	50	40	CDGB	
Cc1cccc(NCC(=O)N/N=C/c2ccc(O)c(O)c2)c1	225189	UOBVGCLRNMJQTD-GIJQJNRQSA-N	299.330	1.968	50	40	CDGB	
CCOC(=O)NNC(=O)C1CCN(C(=O)C(C)(C)C)CC1	23241789	HRCCMUXMWQOIMZ-UHFFFAOYSA-N	299.371	1.048	50	40	CDGB	
Nc1ccccc1C(=O)N/N=C/c1ccccc1O	145348	BZBGKUHUJPVNIW-CXUHLZMHSA-N	255.277	1.738	50	40	CDGB	
O=C(N/N=C/c1ccccc1)C(=O)Nc1ccccc1F	7782042	KMAFDDQBCDGZDK-LICLKQGHSA-N	285.278	1.915	50	40	CDGB	
O=C(O)[C@@H](Br)C[C@@H](Br)C(=O)O	1684954	FLEQHNQKIXMLEH-WSOKHJQSSA-N	289.907	1.073	50	40	CDGB	
COC1=CC(=O)C([C@H](C)c2ccccc2)=C/C1=N\NC(N)=O	104227104	LAFLEFZKJSMCEO-BPLQLKKBSA-N	299.330	1.854	50	40	CDGB	
O=C(NNC(=O)c1cccc(O)c1)Nc1ccccc1	9910831	IBAQLUTYRKTKAB-UHFFFAOYSA-N	271.276	1.859	50	40	CDGB	
CC(=O)N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O	6313125	XROZNXMVRLBSCJ-NYYWCZLTSA-N	257.633	1.424	50	40	CDGB	
CS(=O)(=O)[C@H](Br)C(=O)c1ccccc1	4569248	GSGZAPSZMTVFFA-VIFPVBQESA-N	277.139	1.635	50	40	CDGB	
N#C[C@@H](NNC(=O)Cc1ccccc1)c1ccccc1O	6574953	UINAKDNGHDHMFG-CQSZACIVSA-N	281.315	1.820	50	40	CDGB	
CCOC(=O)c1cnc(N2CCCC2)nc1CCl	57341421	JWRUEDZDUSMZMJ-UHFFFAOYSA-N	269.732	1.992	50	40	CDGB	
O=C(CCOc1ccccc1)NNC(=O)c1ccccc1	2620316	OCKHBNIOCPMJLI-UHFFFAOYSA-N	284.315	1.917	50	40	CDGB	
CC(C)CC(=O)NNS(=O)(=O)c1cc(F)ccc1F	8108462	UFSGPLFHSAOGOU-UHFFFAOYSA-N	292.307	1.320	50	40	CDGB	
COC(=O)C[C@@H](NC(=O)CCl)c1cccc(F)c1	8873945	FAYNFRASVVXUQN-SNVBAGLBSA-N	273.691	1.785	50	40	CDGB	
NC(=S)NNC(=O)/C=C/c1cccc2ccccc12	62715325	RHJHXBDXMOWNOQ-CMDGGOBGSA-N	271.345	1.717	50	40	CDGB	
CC(=O)N1CCc2c(sc(NC(=O)CCl)c2C#N)C1	74941638	MWZSGPWZWBLJHI-UHFFFAOYSA-N	297.767	1.702	50	40	CDGB	
CCOC(=O)/C(C#N)=C/c1cccc(OCC(=O)O)c1	8227461	RWNXDSMHSMQDGJ-IZZDOVSWSA-N	275.260	1.620	50	40	CDGB	
O=C(C[C@H]1C[C@H]2CC[C@H]1C2)NNC(=O)c1ccco1	103351387	ZLWWXXRPAIXABD-GARJFASQSA-N	262.309	1.867	50	40	CDGB	
CO[C@@H](C(=O)N/N=C/c1ccncc1)c1ccccc1	567172	MMUHTAYSSMZQBX-SWEABUAFSA-N	269.304	1.919	50	40	CDGB	
O=C(CCn1ccc2ccccc21)NNc1ncccn1	44716336	JTJVQADWIDKXLL-UHFFFAOYSA-N	281.319	1.965	50	40	CDGB	
O=C(Cc1ccccc1)NNC(=O)[C@@H]1Cc2ccccc2O1	12892714	INEAHZAKDUJQCP-HNNXBMFYSA-N	296.326	1.380	50	40	CDGB	
O=C(NNc1ncnc2[nH]cnc12)c1cccc(Cl)c1	16758182	HYEQSSRHCSHYHD-UHFFFAOYSA-N	288.698	1.763	50	40	CDGB	
CC(C)CC(=O)NNS(=O)(=O)c1cc(F)cc(F)c1	8707264	NAAXKJLNUZZNKR-UHFFFAOYSA-N	292.307	1.320	50	40	CDGB	
O=C(COCCCl)Nc1ccc([N+](=O)[O-])cc1	35940619	HLJJSPBOFBPXIM-UHFFFAOYSA-N	258.661	1.789	50	40	CDGB	in-vitro
NNC(=O)c1cnc(-c2cccc(C(F)(F)F)c2)nc1	226100604	IVFYPAZZLANQKD-UHFFFAOYSA-N	282.225	1.766	50	40	CDGB	
CS(=O)(=O)[C@@H](Cl)[C@H](O)c1ccccc1F	96518873	PVOMFSAQPNAQRD-RKDXNWHRSA-N	252.694	1.469	50	40	CDGB	
CCCC(CCC)=NNC(=O)C(=O)NCc1cccnc1	59434308	WUCYDDPBEAJVOS-UHFFFAOYSA-N	290.367	1.770	50	40	CDGB	
O=C(NNC(=O)[C@@H]1CC=CCC1)c1ccc(F)cc1	9252680	IGRAPAVCNAGIPP-SNVBAGLBSA-N	262.284	1.943	50	40	CDGB	
C/C(=N\NC(=O)c1cccs1)c1c(O)cc(C)oc1=O	15885205	UAHNDBJMOWCTMN-RIYZIHGNSA-N	292.316	1.869	50	40	CDGB	
O=C(CN1CCCCC1)NNC(=S)Nc1ccccc1	4624251	DQYJUCBEJKIVMM-UHFFFAOYSA-N	292.408	1.490	50	40	CDGB	
CCCCNC(=S)NNC(=O)c1csc(C)c1	8829103	RZHQRHLUCMJPHQ-UHFFFAOYSA-N	271.411	1.966	50	40	CDGB	
CC1(C)[C@]2(C(=O)NN)CC[C@@]1(C)[C@H]2Br	217601249	GLDSHPDDCUQVRD-WHFVKQHSSA-N	261.163	1.566	50	40	CDGB	
CCOC(=O)NNC(=O)C1(c2ccc(F)cc2)CC1	44338584	QPZQHKZYNZVYAL-UHFFFAOYSA-N	266.272	1.635	50	40	CDGB	
CC(C)C[C@@H]([C@H](B(O)O)C(C)C)N1CCOCC1	195760865	BVXSZSRGASLBGY-QWHCGFSZSA-N	257.183	1.232	50	40	CDGB	
O=C(N/N=C/c1ccccc1Cl)c1cc[n+]([O-])cc1	1464939	BZONYPRLCMAWKH-OQLLNIDSSA-N	275.695	1.737	50	40	CDGB	
Cc1cc(C)cc(OCC(=O)NNC(=O)c2ccccn2)c1	8315985	AVLKHFXPOOVFBL-UHFFFAOYSA-N	299.330	1.538	50	40	CDGB	
Cc1ccc(/C=N/NC(=O)Cn2nc(C)cc2C)cc1	188707	NHUICEITQLRAGU-CXUHLZMHSA-N	270.336	1.959	50	40	CDGB	
O=C(NNc1ncccn1)C1=NO[C@@H](c2ccccc2)C1	53443343	BDUUIERTWFNMCJ-GFCCVEGCSA-N	283.291	1.437	50	40	CDGB	
CCCCOc1ccc(-c2cc(C(=O)NN)[nH]n2)cc1	6856630	RZZNMGNAMVOABK-UHFFFAOYSA-N	274.324	1.859	50	40	CDGB	
C[C@H]1Oc2ccc(C(=O)CCl)cc2N(C)C1=O	4129308	XWFNVBGTFZYJQB-SSDOTTSWSA-N	253.685	1.852	50	40	CDGB	
C[C@H](NC(=O)CCl)c1ccc2c(c1)OCCO2	4205005	BSXDSGTXOJSUAH-QMMMGPOBSA-N	255.701	1.874	50	40	CDGB	
CCC/C=N/N1C(N)=C(C#N)C(C#N)(C#N)[C@H]1CCC	4763816	UEPQUXWWLGJRNX-WOVPGWDMSA-N	270.340	1.984	50	40	CDGB	
N#CSCC(=O)N1CCN(c2ccc(F)cc2)CC1	216881090	HGBSRBDZFZANQZ-UHFFFAOYSA-N	279.340	1.689	50	40	CDGB	
COc1ccccc1N1CCN(C(=O)[C@H](C)Cl)CC1	163525	IBWLZKLBOVBADW-NSHDSACASA-N	282.771	1.971	50	40	CDGB	
COc1cccc(NC(=O)[C@H]2CC(=O)NC(C)=C2C#N)c1	14165584	RWYJPTWOMVBPLA-LBPRGKRZSA-N	285.303	1.567	50	40	CDGB	
O=C1C=C(NNC(=O)c2ccc(Cl)cc2)CO1	827402	NSAFKCXAVPJTBV-UHFFFAOYSA-N	252.657	1.015	50	40	CDGB	
CCCOc1ccc(/C=N/NC(=O)CO)cc1OCC	59515379	VPESHJIMUHNBOK-OQLLNIDSSA-N	280.324	1.317	50	40	CDGB	
COCCNC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1	4087230	NPJOGNKOCCINLC-JLHYYAGUSA-N	273.336	1.422	50	40	CDGB	
Cc1n[nH]c2c1[C@@]1(C[C@@H](C)N(C)C[C@H]1C)C(C#N)=C(N)O2	5092530	XOMRCAYPPKIJTK-KEMUVXCRSA-N	287.367	1.402	50	40	CDGB	
CC(C)(C)NC(=O)C(=O)N/N=C/c1ccc([N+](=O)[O-])s1	4680021	KGMHAQZVJPLMGI-WUXMJOGZSA-N	298.324	1.021	50	40	CDGB	
CCOc1cccc(/C=N/NC(=O)CN2CCCC2)c1O	4724259	ULQOIDIRABHELS-MHWRWJLKSA-N	291.351	1.337	50	40	CDGB	
Cn1cc(/C=C(/C#N)C(=O)NCc2ccco2)cn1	16989559	RJPMZARKPCNZHJ-WZUFQYTHSA-N	256.265	1.236	50	40	CDGB	
Cc1ccc([C@@H]2O[C@@]2(C#N)C(N)=C(C#N)C#N)cc1	66089401	HCMLPQSBBJAEGZ-KBPBESRZSA-N	250.261	1.589	50	40	CDGB	
Cc1cc(C=O)c(C)n1Cc1ccccc1C(=O)NN	226032763	ZRGAXIMOJPYJFY-UHFFFAOYSA-N	271.320	1.569	50	40	CDGB	
CC(C)=NNC(=O)c1ccc(C(=O)NN=C(C)C)nc1	5290959	CINCYEHENJVJMR-UHFFFAOYSA-N	275.312	1.333	50	40	CDGB	
COc1ccc(NC(=O)CCNC(=O)CCl)cc1	15423067	WCRGVBXUSMTBRQ-UHFFFAOYSA-N	270.716	1.379	50	40	CDGB	
CCCC(CCC)=NNC(=O)C(=O)NCc1ccccn1	59434311	LRKNFVWSPRLIJK-UHFFFAOYSA-N	290.367	1.770	50	40	CDGB	
CC(=O)[C@@H]1C(=O)[C@@H](Cl)C(C)(C)[C@H](Br)C1=O	101407022	BXTNYEVDTVXMFQ-LQQYEPNUSA-N	295.560	1.741	50	40	CDGB	
O=S1(=O)C[C@@H](Cl)[C@H](NCc2ccccc2)C1	306539761	QSTXWKUJXURNOR-GHMZBOCLSA-N	259.758	1.181	50	40	CDGB	
CCc1ccc(O[C@@H](C)C(=O)NNC(=S)NC)cc1	6489936	FYXCGUORBKIHBJ-VIFPVBQESA-N	281.381	1.141	50	40	CDGB	
CCOC(=O)/C(C)=N\NC(=O)c1ccc2c(c1)OCO2	4525227	FIZDLXKDGHZESP-ZSOIEALJSA-N	278.264	1.084	50	40	CDGB	
N#C/C(=C/c1ccc(Oc2cnccn2)cc1)C(N)=O	98014289	RDPMSEYMNZQWNH-XFFZJAGNSA-N	266.260	1.661	50	40	CDGB	
O=C1NC(=O)[C@@H](c2ccccc2)[C@@H]1Br	117747955	QOLORTABSNRPHO-YUMQZZPRSA-N	254.083	1.190	50	40	CDGB	
CC(C)(C)OC(=O)N[C@](C)(CCl)CC(=O)O	72481814	VTAGTRVHFWPTKV-JTQLQIEISA-N	251.710	1.983	50	40	CDGB	
COc1ccc(/C(C)=N\NC(=O)C2CC2)cc1OC	38203597	ZCIGEXIZOWRSIB-DHDCSXOGSA-N	262.309	1.954	50	40	CDGB	
CC(=O)N(C(C)C)[C@H]1CC[C@H](NC(=O)CCl)CC1	242495521	GHHFTVGAGJKUMB-HAQNSBGRSA-N	274.792	1.910	50	40	CDGB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C(=O)CCl	11919345	VEQMDBFUBDADIO-VIFPVBQESA-N	290.772	1.281	50	40	CDGB	
O=S1(=O)C[C@@H](Cl)[C@@H](/N=C/c2ccccc2)C1	12174074	ORUZQVXHRRBZAY-DCNGPWTISA-N	257.742	1.510	50	40	CDGB	
C[C@H](Cl)C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C	13609291	PDDJNXMKFRXRQF-ZETCQYMHSA-N	267.716	1.443	50	40	CDGB	
CC1=C(/C(C)=N\NC(=O)C(N)=O)Sc2ccccc2N1	17197075	TXSUNIOBTNXCJC-PXNMLYILSA-N	290.348	1.413	50	40	CDGB	
Cc1cc(C)nc(NNC(=O)c2n[nH]c3ccccc23)n1	11261662	SVRIQOUOYYPTOA-UHFFFAOYSA-N	282.307	1.727	50	40	CDGB	
NNC(=O)C(=O)Nc1ccc(Oc2ccccc2)cc1	4980109	YYXLXHXICVGSEF-UHFFFAOYSA-N	271.276	1.407	50	40	CDGB	
COc1ccc(/C=N/NC(=O)Cn2nc(C)cc2C)cc1	188826	QQZQKLNLABMGAO-CXUHLZMHSA-N	286.335	1.659	50	40	CDGB	
COc1ccc(C)cc1NC(=O)C/C(C)=N/NC=O	4409781	HZKRTOGWDRRXFJ-MHWRWJLKSA-N	263.297	1.454	50	40	CDGB	
CCOC(=O)/C(C#N)=C/N[C@H]1CCN(Cc2ccccc2)C1	32778222	CTJRIWZYEJOFOW-SFKKXYGYSA-N	299.374	1.821	50	40	CDGB	
N#CC1=C(N)O[C@H](c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N	543259	NPCAWLJGJWCOSP-LLVKDONJSA-N	281.231	1.394	50	40	CDGB	
CCOC(=O)[C@H](Br)[C@H](F)C(=O)OCC	1556683	GGXJBZZXMDFAST-RITPCOANSA-N	271.082	1.214	50	40	CDGB	
C[C@@](Br)(C(=O)O)[C@H](Br)C(=O)O	1621867	FSWZFIMNUMKNEU-MVHIGOERSA-N	289.907	1.073	50	40	CDGB	in-vitro
N/C(=N\NC(=O)c1ccccc1N)c1ccc([N+](=O)[O-])cc1	54363747	XCHKMAJYSGAGRW-UHFFFAOYSA-N	299.290	1.227	50	40	CDGB	
N#C/C(=C/c1ccccc1)C(=O)NC[C@H]1CCCO1	3253118	CRIJCIUXQNALSR-RNQWEJQRSA-N	256.305	1.889	50	40	CDGB	
O=C1O[C@@H]2[C@H](I)[C@@H]3[C@H]4CC[C@H]3[C@@H]2[C@H]14	104271890	AXJLIBVTGUIXGP-TXSUWTKLSA-N	290.100	1.617	50	40	CDGB	
COc1ccc(CC(=O)NNC(=O)[C@@H]2CC=CCC2)cc1	12740272	BSSBNRMPROYGQR-CYBMUJFWSA-N	288.347	1.741	50	40	CDGB	
N#Cc1ccc(C(=O)NNC(=O)c2ccccc2F)cc1	3412128	CDKKHXUWHTXOKS-UHFFFAOYSA-N	283.262	1.772	50	40	CDGB	
Cc1cc(C(=O)NN)n2nc(-c3ccc(F)cc3)cc2n1	4294067	MJOXWBSDHCNMBA-UHFFFAOYSA-N	285.282	1.447	50	40	CDGB	
CNC(=S)NNC(=O)[C@H](C)Oc1ccccc1Cl	6763129	HYRHIGAVODAABW-ZETCQYMHSA-N	287.772	1.232	50	40	CDGB	
CC(C)=C[C@@H]1[C@H](C(=O)NNC(=O)C2CC2)C1(C)C	57160074	CCVRDKCBOIDBML-GHMZBOCLSA-N	250.342	1.782	50	40	CDGB	
CC(C)NC(=O)/C(C#N)=C/c1ccc(C(=O)O)cc1	4599642	ZCFRRWCBBHHPIU-KPKJPENVSA-N	258.277	1.816	50	40	CDGB	
CC(C)(C)c1ccc(CC(=O)NNC(N)=S)cc1	15423282	WUAQSHPRLXSPPT-UHFFFAOYSA-N	265.382	1.391	50	40	CDGB	
COc1cccc(C(=O)NNC(=O)c2ccccc2O)c1	290284	AFHKQDCUCMUUHG-UHFFFAOYSA-N	286.287	1.476	50	40	CDGB	
COC(=O)[C@H](Br)[C@@H](O)c1ccccc1	1614505	BQQYOGGLSCGZIP-BDAKNGLRSA-N	259.099	1.657	50	40	CDGB	
COc1ccccc1NC(=O)NNC(=O)c1ccncc1	1668578	LDSMQTZRYQJVKW-UHFFFAOYSA-N	286.291	1.557	50	40	CDGB	
C[C@]1(CO)CC[C@H](CO)[C@@]1(C)CBr	4137286	YNMYGKIFOPCRMB-OPRDCNLKSA-N	251.164	1.789	50	40	CDGB	
O=[N+]([O-])c1ccc(S(=O)(=O)NCCCCl)cc1	2025939	RNHLWOYAJFLMRD-UHFFFAOYSA-N	278.717	1.502	50	40	CDGB	
CCNC(=O)NNC(=O)c1cccc(-n2cccc2)c1	65190814	AFVUMPHHSCBRCK-UHFFFAOYSA-N	272.308	1.441	50	40	CDGB	
COCCCNC(=O)CC(=O)N/N=C/c1sccc1C	59435612	FHHJGPWVEPNHPV-OQLLNIDSSA-N	297.380	1.049	50	40	CDGB	
O=C(Cc1ccccc1)NNC(=O)C[C@@H]1C=CCC1	13009470	PLMOIUZDOKHAGJ-CYBMUJFWSA-N	258.321	1.733	50	40	CDGB	
C[C@H]1CN(C(=O)CCl)CCN1C(=O)OC(C)(C)C	83320968	YKXABQJNCSOJOE-VIFPVBQESA-N	276.764	1.693	50	40	CDGB	
C/C(=N\NC(=O)[C@H]1COc2ccccc2O1)c1ccccn1	5164180	GMKYOCDOZCEJTE-CLXYIWAZSA-N	297.314	1.762	50	40	CDGB	
C[C@H]1C[C@@H]1C(=O)NNC(=O)c1cccc(N(C)C)c1	17251032	AKJVIZVTYPOSBU-CABZTGNLSA-N	261.325	1.170	50	40	CDGB	
CCc1nnsc1C(=O)NNC(=O)Cc1ccsc1	95959818	LTEJTUOZEUUZHV-UHFFFAOYSA-N	296.377	1.166	50	40	CDGB	
Cc1cc(C)n(CCC(=O)N/N=C/c2ccc(O)cc2)n1	501543	CXEWVMMISKHAMP-MHWRWJLKSA-N	286.335	1.746	50	40	CDGB	
Cc1cc(C)nc(NNC(=O)CSC(C)C)n1	24743604	MWYJRNRRVAFAEE-UHFFFAOYSA-N	254.359	1.678	50	40	CDGB	
NC(=O)C(=O)N/N=C/C(Br)=C/c1ccccc1	6675334	QYCSCECKYYMPKG-WLZNRRLWSA-N	296.124	1.010	50	40	CDGB	
CNC(=O)[C@]12CC[C@@](C)(C(=O)[C@H]1Br)C2(C)C	100748357	XXOXPFUKTAFSGK-MKCWBWRRSA-N	288.185	1.891	50	40	CDGB	
O=C(NNC(=O)c1n[nH]c2ccccc12)c1ccncc1	6648446	NADZRQVPZXHQQB-UHFFFAOYSA-N	281.275	1.033	50	40	CDGB	
Cc1ccc(C(=O)NNC(=O)CC(C)(C)CC(=O)O)s1	6846687	ZJFKYBVBPPSIRL-UHFFFAOYSA-N	298.364	1.709	50	40	CDGB	
C=CCNC(=S)NNC(=O)COc1cc(C)ccc1C	16190585	FMIBHGVSLDVGCJ-UHFFFAOYSA-N	293.392	1.364	50	40	CDGB	
CC(=O)N(C[C@@H]1CCN(C(=O)CCl)C1)C1CC1	79417124	TYFJEIHNYGTSII-SNVBAGLBSA-N	258.749	1.085	50	40	CDGB	
CCCC[C@H](O)CN(/N=C/c1ccc([N+](=O)[O-])o1)C(N)=O	1684410	FRLFOQIGGOTYHP-DUJAKZANSA-N	298.299	1.454	50	40	CDGB	
CC(=O)Nc1ccc(CC(=O)NNC(=O)CC(C)C)cc1	10160765	SRHBKUGIEKJYBN-UHFFFAOYSA-N	291.351	1.381	50	40	CDGB	
NC(=O)[C@@H](NNC(=O)c1cccs1)c1ccccc1	32903031	KCJFZEBZRSJGQE-NSHDSACASA-N	275.333	1.209	50	40	CDGB	
N#C/C(=C\c1c[nH]c2ccccc12)C(=O)N1CCOCC1	994211	BOHHLQHHGXTLND-FMIVXFBMSA-N	281.315	1.934	50	40	CDGB	
CC/C(=N\NC(N)=O)c1ccc(OC)c(OC)c1	4856619	NKJZUUWMBHYQJZ-NTEUORMPSA-N	251.286	1.486	50	40	CDGB	
CCc1nnc(NC(=O)[C@H](C)Br)s1	9096066	RINCZTPIGMEQSK-BYPYZUCNSA-N	264.148	1.822	50	40	CDGB	
CCCCCC[C@@H]1C[C@@H](/C(C)=N/NC(N)=O)OC1=O	13136590	BZWDETNHJPQLHP-JDTFSJQSSA-N	269.345	1.933	50	40	CDGB	
C/C(=N\NC(=O)C1CC1)c1ccc(N2CCOCC2)cc1	5164138	VVGLIVUJJDYENR-SFQUDFHCSA-N	287.363	1.773	50	40	CDGB	
CO[C@H](C(=O)NNC(=O)C(C)(C)C)c1ccccc1	4551392	KJLWWJCYNOMJPC-NSHDSACASA-N	264.325	1.568	50	40	CDGB	
CC1(C)[C@]2(C(=O)O)CC[C@@]1(C=O)[C@@H]2Br	225516099	FRNJPALZSHXLCO-WQGWLQIFSA-N	261.115	1.840	50	40	CDGB	
O=NN(CCCl)C(=O)NC1CCC(C(=O)O)CC1	16977208	VGKZBAMIYUHSMU-UHFFFAOYSA-N	277.708	1.562	50	40	CDGB	
O=C(Cn1cncn1)N/N=C/c1ccccc1OC(F)F	3196732	FZEVCPWYHNXXLM-FZSIALSZSA-N	295.249	1.030	50	40	CDGB	
O=C(N/N=C/c1cc([N+](=O)[O-])ccc1F)c1ccncc1	220046	OQXRIVQSJKUIBW-LZYBPNLTSA-N	288.238	1.893	50	40	CDGB	
COc1ccc(C(=O)NCCBr)cc1OC	1621660	JEXLDHVQBIGRSR-UHFFFAOYSA-N	288.141	1.829	50	40	CDGB	
COC(=O)[C@@H]1CC[C@](C)(/C(C)=N/NC(N)=O)C1(C)C	4701378	XRDWRSBTFFBFNP-ZTMZFYTDSA-N	269.345	1.646	50	40	CDGB	
CCC(=O)NNC(=O)COc1ccc2ccccc2c1	4713806	UEFJEAZFLZZZDL-UHFFFAOYSA-N	272.304	1.776	50	40	CDGB	
O=C(NNc1ncccn1)c1cncn1-c1ccccc1	44716172	HYVLZKPYKMKIQT-UHFFFAOYSA-N	280.291	1.419	50	40	CDGB	
O=C(Cc1ccccc1F)NNC(=O)c1ccco1	8355248	GMVOHCPRWACZDH-UHFFFAOYSA-N	262.240	1.422	50	40	CDGB	
CSc1ncc(/C=N/NC(=O)c2ccccc2O)cn1	13957170	UBYXARJKRRJANY-LZYBPNLTSA-N	288.332	1.668	50	40	CDGB	
CC(=O)NNC(=O)c1ccc(OCC(C)C)cc1	14024897	INRBDWBPMZJLHT-UHFFFAOYSA-N	250.298	1.502	50	40	CDGB	
Cc1ccsc1/C=C(/C#N)C(=O)N1CCOCC1	26533203	YCQVVNUNCBURJS-FLIBITNWSA-N	262.334	1.822	50	40	CDGB	
COc1ccc(C(=O)NNC(=O)c2ccc(C)o2)cc1	8753777	HTHGOGURPBMEFH-UHFFFAOYSA-N	274.276	1.671	50	40	CDGB	
CCOC(=O)c1nnsc1CBr	39204220	RMYRMQVQMKSYJG-UHFFFAOYSA-N	251.105	1.610	50	40	CDGB	
COc1cc(/C=C\C(C)=N/NC(N)=O)cc(OC)c1OC	17141572	OVIFDCAGARUJNP-JMWGHLCNSA-N	293.323	1.770	50	40	CDGB	
O=C1Cc2cc(C(=O)CBr)ccc2N1	12370489	WHLZVVMOQHTDAX-UHFFFAOYSA-N	254.083	1.759	50	40	CDGB	in-vitro
O=C(Cc1ccc(Cl)cc1)NNC(=O)c1cnccn1	530725	AVJDHWYTBUAHJG-UHFFFAOYSA-N	290.710	1.134	50	40	CDGB	
CC1(C)CC(=O)C/C(=N/NC(=O)c2cccnc2)C1	103613655	VKOUQXZIVFGMFZ-WJDWOHSUSA-N	259.309	1.947	50	40	CDGB	
O=C(O)c1ccc(S(=O)(=O)OCCCl)cc1	1763214	PISKQUDRTFYSCZ-UHFFFAOYSA-N	264.686	1.329	50	40	CDGB	
Cc1c(Cl)c(C(F)(F)F)nn1[C@@H](C)C(=O)NN	2731879	FDSLJLHXWFSGAA-BYPYZUCNSA-N	270.642	1.415	50	40	CDGB	
O=C1C(=O)N(C2CCCCC2)C[C@@H]1Br	4802595	OPDNKVTYGSALIC-QMMMGPOBSA-N	260.131	1.494	50	40	CDGB	
COC(=O)/C(C#N)=C\N(C)c1ccc([N+](=O)[O-])cc1	104190505	GQEDYNAYLGKANW-HJWRWDBZSA-N	261.237	1.611	50	40	CDGB	
C[C@@H]1[C@@H]2C[C@H]3[C@H](OC(=O)[C@H]13)[C@@H]2I	104146656	DJUDGPJYQLDVSW-YUUUMICKSA-N	278.089	1.617	50	40	CDGB	
CS(=O)(=O)[C@@H](Br)[C@@H](O)c1ccc(N)cc1	96519011	YDRLOURKZWDXNN-DTWKUNHWSA-N	294.170	1.068	50	40	CDGB	
N#C/C(=C\c1ccc(I)cc1)C(N)=O	374121	DNMLIOVKRLGXMB-VMPITWQZSA-N	298.083	1.683	50	40	CDGB	
O=C(CCCl)NC[C@@H]1Cc2ccccc2CO1	219782708	KOPNBVOYRKEXQC-LBPRGKRZSA-N	253.729	1.873	50	40	CDGB	
CCOc1ccc(Br)cc1/C=N/NC(N)=O	13747761	NDLXDEMUBJBHMC-AWNIVKPZSA-N	286.129	1.850	50	40	CDGB	
COC(=O)/C(C#N)=C/c1cc(OC)c(OC)cc1OC	994067	SULKOYXUOKASEV-BJMVGYQFSA-N	277.276	1.792	50	40	CDGB	
NC(=O)N/N=C/c1coc2c(ccc3ccccc32)c1=O	1269612	DTMWYPWYINNNKH-REZTVBANSA-N	281.271	1.948	50	40	CDGB	
O=S(=O)(O)[C@H](Br)c1ccccc1	1668628	AZBXQLWHTKOIIH-ZETCQYMHSA-N	251.101	1.968	50	40	CDGB	
BrCCCCN1CCN(c2ncccn2)CC1	3159030	PSBMPSNKIDFXIK-UHFFFAOYSA-N	299.216	1.774	50	40	CDGB	
Cc1ccc(S(=O)(=O)NNC(=O)C(Cl)Cl)cc1	6300501	AYWIYECTKOQTMB-UHFFFAOYSA-N	297.163	1.108	50	40	CDGB	
CC[C@@H](CCC(=O)NNC(=O)c1ccccc1)C(=O)O	2338272	VUQVRHMIEHNMKY-JTQLQIEISA-N	278.308	1.339	50	40	CDGB	
O=C1O[C@H]2[C@@H]3C[C@@H](C[C@]13Cl)[C@H]2I	4473206	DBMISACUZNCQEU-UQGZVRACSA-N	298.507	1.733	50	40	CDGB	
Cc1ccc([N+](=O)[O-])cc1-c1ccc(C(=O)NN)o1	40537912	OFEVLRGYADIUIX-UHFFFAOYSA-N	261.237	1.767	50	40	CDGB	
O=C(CBr)NC[C@H](O)c1ccc(F)cc1	95097929	MQRYHGKVQWMJCC-VIFPVBQESA-N	276.105	1.370	50	40	CDGB	
O=C(N/N=C/c1ccncc1)c1cccc([N+](=O)[O-])c1	60037	XJMCDDKGDPQJEK-OQLLNIDSSA-N	270.248	1.754	50	40	CDGB	
COc1ccc(/C(C)=N/NC(=O)c2cccn2C)c(O)c1	100670409	AXNOUKSKKBRVQU-MHWRWJLKSA-N	287.319	1.893	50	40	CDGB	
O=C(CCl)NCCN1CCCc2ccccc21	57214362	LYALXKTYSYGQGV-UHFFFAOYSA-N	252.745	1.794	50	40	CDGB	
COc1cc(/C=C(\C#N)C(=O)NC2CC2)cc(OC)c1O	6566100	ANKHZPZSBGRDKU-BJMVGYQFSA-N	288.303	1.595	50	40	CDGB	
CC[C@@H](C)NC(=O)C(=O)N/N=C/c1ccc(O)c(Cl)c1	409261923	FIZDXFWDZDJXSC-BQNBSLLUSA-N	297.742	1.410	50	40	CDGB	
COC(=O)COc1ccc(/C=C(/C#N)C(N)=S)cc1	408544729	XFSFRJXXRHTMDW-POHAHGRESA-N	276.317	1.431	50	40	CDGB	
COc1cc(/C=C(\C#N)C(N)=S)cc(OC)c1O	408542888	LMJCQBWFSXAUHD-FPYGCLRLSA-N	264.306	1.602	50	40	CDGB	
COc1ccc(NC(=S)/C(C)=N\NC(N)=O)cc1	68572202	YKDAQQCLMADMBK-AUWJEWJLSA-N	266.326	1.479	50	40	CDGB	
Cc1cc(SCC(=O)NN)nc(Cc2ccccc2)n1	223458948	ACVDGTDJUOECRN-UHFFFAOYSA-N	288.376	1.458	50	40	CDGB	
O=C(N/N=C1\CCSC1)c1cccc([N+](=O)[O-])c1	370342	GWJSRUVCQAVPID-FMIVXFBMSA-N	265.294	1.818	50	40	CDGB	
Cc1n[nH]c2c1[C@@]1(C[C@H](C)N(C)C[C@H]1C)C(C#N)=C(N)O2	5092523	XOMRCAYPPKIJTK-CEFVDNRUSA-N	287.367	1.402	50	40	CDGB	
O=C(CSc1ccccn1)N/N=C/c1ccncc1	195888	LGSMRCASRQMAPO-CXUHLZMHSA-N	272.333	1.719	50	40	CDGB	
CC1(C)C[C@H](CSS(C)(=O)=O)C(C)(C)N1O	2387205	WRGRMWJGHAOGQV-MRVPVSSYSA-N	267.416	1.948	50	40	CDGB	in-vitro
O=C(N/N=C/c1ccccc1O)c1ccc2c(c1)OCO2	1509728	XWWKJWLWVNKCAE-LZYBPNLTSA-N	284.271	1.885	50	40	CDGB	
O=C(CCl)NC1CCN(C(=O)C2CCCCC2)CC1	57214360	QTUXHTANRDIVIE-UHFFFAOYSA-N	286.803	1.913	50	40	CDGB	in-vitro
CC(=O)N(C)CC(=O)NNc1cccc(Cl)c1	46334229	XBBMGAHWDWPBKO-UHFFFAOYSA-N	255.705	1.261	50	40	CDGB	
Cc1cc(C)nc(NNC(=O)Nc2ccccn2)n1	48347149	UUUVHWUHISEMPB-UHFFFAOYSA-N	258.285	1.637	50	40	CDGB	
NC(=O)C(=O)NN=C1c2ccccc2-c2ccccc21	7993003	ZRXXJLNUDDBRMA-UHFFFAOYSA-N	265.272	1.021	50	40	CDGB	
CC(=O)N(C[C@@H]1CCCN(C(=O)CCl)C1)C(C)C	79417089	BBJMDAQMORIOQS-GFCCVEGCSA-N	274.792	1.721	50	40	CDGB	
O=C(CCn1nnc2ccccc21)N/N=C/c1ccccn1	535995	AMZZHIGNZMREJV-GZTJUZNOSA-N	294.318	1.367	50	40	CDGB	
Cc1cccc(C)c1OCC(=O)NNC(=O)[C@H]1C[C@H]1C	12892260	NNZNVXJFXZFLRM-NEPJUHHUSA-N	276.336	1.486	50	40	CDGB	
O=C1N[C@@H](Cc2ccccc2C(F)(F)F)C(=O)O1	1772714759	QXTGSFABJCWOQH-QMMMGPOBSA-N	259.183	1.883	50	40	CDGB	
CCCC(=O)NNC(=S)Nc1cc(OC)ccc1OC	6388976	WUTPAHBSFFVLLV-UHFFFAOYSA-N	297.380	1.822	50	40	CDGB	
CN(C)c1ccc(C(=O)NNC2=CC(=O)CCC2)cc1	408958003	XBIPRWLCFXBKRI-UHFFFAOYSA-N	273.336	1.624	50	40	CDGB	
CNC(=S)NNC(=O)[C@H](C)Oc1cccc(C)c1C	6789384	PQWZEDLJACPFJV-JTQLQIEISA-N	281.381	1.196	50	40	CDGB	
CC(C)(C)OC(=O)NC[C@@H]1CCCN1C(=O)CCl	79408659	VROVBUBLXULDJA-VIFPVBQESA-N	276.764	1.741	50	40	CDGB	
COc1ccc(C(=O)O)cc1NC(=O)CBr	72226451	NCJFBEXOHFTWOH-UHFFFAOYSA-N	288.097	1.727	50	40	CDGB	
CC1(C)C(=O)[C@@H](Br)C(=O)[C@@H]1Br	140202181	SARUQYPAULJFPJ-UCORVYFPSA-N	283.947	1.691	50	40	CDGB	
O=C(NNc1ccccc1)[C@@H]1[C@H]2C(=O)O[C@@H]3C[C@H]1C[C@H]23	5352012	XJTFBOMJRVBXHR-GCJRFFTHSA-N	272.304	1.327	50	40	CDGB	
O=C(N/N=C\c1ccccc1O)[C@@H]1COc2ccccc2O1	13597840	GLQLRYSJGABLJV-MBBOSUJBSA-N	298.298	1.682	50	40	CDGB	
Cc1ccc(S(=O)(=O)NNC(=O)C2CCCCC2)cc1	6658676	CFBCNHHQGMLBGF-UHFFFAOYSA-N	296.392	1.885	50	40	CDGB	
COc1ccc(NC(C)=O)cc1NC(=O)CCl	6262385	CUMHBSLZFPHMTD-UHFFFAOYSA-N	256.689	1.831	50	40	CDGB	
COc1cc(OC)cc(C(=O)NNC(=O)[C@@H]2C[C@@H]2C)c1	17059348	LJCVEDJNRZFQQV-QPUJVOFHSA-N	278.308	1.121	50	40	CDGB	
C[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)NN	32579323	CTEISIUDYBXHTJ-RXMQYKEDSA-N	276.123	1.102	50	40	CDGB	
CCN(C(C)=O)[C@@H]1CCCC[C@@H]1NC(=O)CCl	79417038	TVZDROWJFRSSFK-WDEREUQCSA-N	260.765	1.521	50	40	CDGB	
CC(=O)N/N=C1\C(=O)N(C2CSC2)c2c(F)cccc21	223757937	FXDGTPXYTZYVAX-WJDWOHSUSA-N	293.323	1.128	50	40	CDGB	
C/C(=C/C(=O)NNC(=O)c1ccc(Cl)cc1)C(=O)O	2026426	NHZAUFGQCIZUMA-SREVYHEPSA-N	282.683	1.132	50	40	CDGB	
N#C/C(=C\c1ccc(Sc2ncccn2)o1)C(N)=O	20534573	WGOXDDTZBKGJTD-SOFGYWHQSA-N	272.289	1.613	50	40	CDGB	
Cc1ccnn1CC(=O)N/N=C/c1ccccc1Cl	484352	GYQRVYBMAJYDQK-OVCLIPMQSA-N	276.727	1.995	50	40	CDGB	
COc1ccc(NC(=O)[C@H]2CC(=O)NC(C)=C2C#N)cc1	8570092	BTGVDZOPTPJIQK-LBPRGKRZSA-N	285.303	1.567	50	40	CDGB	
NNC(=O)c1cccc(Cn2cc(Br)cn2)c1	2578458	BNUVKXUFZDVGRP-UHFFFAOYSA-N	295.140	1.297	50	40	CDGB	
Cn1cccc1C(=O)NNC(=O)COc1ccccc1F	12896207	RBJXVFFIYOQINN-UHFFFAOYSA-N	291.282	1.004	50	40	CDGB	
C/C(=N\NC(=O)[C@H]1CCS(=O)(=O)C1)c1cc(C)oc1C	7324708	UATJAFUGRZQISW-LUHPIMIVSA-N	298.364	1.171	50	40	CDGB	
OB(O)c1ccnc(C(F)(F)C(F)(F)C(F)(F)F)c1	306145552	IIDCFPUOQSXIRC-UHFFFAOYSA-N	290.931	1.051	50	40	CDGB	
O=C(Cc1ccc(F)cc1)NNC(=O)c1ccco1	15904388	PTBJNFODJDSUID-UHFFFAOYSA-N	262.240	1.422	50	40	CDGB	
O=C(N/N=C/c1cccnc1)C(=O)NC1CCCCCC1	8306896	KSWLAYUALRLADL-GZTJUZNOSA-N	288.351	1.371	50	40	CDGB	
O=C(O)[C@@H](Br)C[C@H](Br)C(=O)O	1684953	FLEQHNQKIXMLEH-HRFVKAFMSA-N	289.907	1.073	50	40	CDGB	
Cc1cc(C)n(CC(=O)N/N=C2\C[C@@H]3C=CC[C@@H]23)n1	8513307	OBBLDINCVVWNCZ-ZZDFFKCPSA-N	258.325	1.568	50	40	CDGB	
COc1ccc(OC)c(NC(=S)NNC(C)=O)c1	6317920	XOVLIDUZRGHRDH-UHFFFAOYSA-N	269.326	1.041	50	40	CDGB	
BrC[C@@H](Br)c1nn[nH]n1	5454334	YLZOVSLMWXRCQX-UWTATZPHSA-N	255.901	1.031	50	40	CDGB	
CCOC(=O)/C(C#N)=C\c1ccc(C(=O)OC)cc1	5952672	BGVOMAWEAKULOV-WQLSENKSSA-N	259.261	1.943	50	40	CDGB	
NNC(=O)c1cccn1-c1ccc(F)c(Cl)c1	223741417	KUHVMCZTZWOPLA-UHFFFAOYSA-N	253.664	1.873	50	40	CDGB	
C/C(CC(=O)NC12CC3CC(CC(C3)C1)C2)=N\NC(N)=O	100059289	NLKPTOFUUPQKAD-GIJQJNRQSA-N	292.383	1.506	50	40	CDGB	
O=C(CCl)N1CCO[C@H](COc2ccc(F)cc2)C1	22312334	ALEUKWNYGWVLRS-LBPRGKRZSA-N	287.718	1.671	50	40	CDGB	
O=C(NCCCl)c1cc2ccccc2oc1=O	3161068	BACZDTYEAAXMEM-UHFFFAOYSA-N	251.669	1.762	50	40	CDGB	
COc1ccccc1C(=O)NNC(=O)c1ccc(O)cc1	290238	ICARRENIKMZWBV-UHFFFAOYSA-N	286.287	1.476	50	40	CDGB	
O=C(N/N=C/c1c(O)ccc2ccccc12)C(=O)NC1CC1	7813117	YXQMXNUDUCBZMP-RQZCQDPDSA-N	297.314	1.274	50	40	CDGB	
CCCCn1nc(C)c(/C=N/NC(N)=O)c1Cl	7894931	NYPTYVYLJIHFMZ-AWNIVKPZSA-N	257.725	1.647	50	40	CDGB	
C=CCNC(=O)/C(C#N)=C\c1ccc(OC)cc1OC	16790841	SBJVZORQFKLUAV-WQLSENKSSA-N	272.304	1.913	50	40	CDGB	
CCNC(=S)NNC(=O)c1ccccc1Cl	8691532	CFFGWJLHGOSOHF-UHFFFAOYSA-N	257.746	1.469	50	40	CDGB	
COc1ccc(OC)c(/C=N\NC(=O)C(C)C)c1	36278705	UBINWHRDVIFTOR-ZSOIEALJSA-N	250.298	1.810	50	40	CDGB	
CNC(=O)NNC(=O)Cc1ccc2c(c1)CCCC2	48949247	TZAHVFGJAJNCIV-UHFFFAOYSA-N	261.325	1.068	50	40	CDGB	
ClCCOC[C@H]1CO[C@@H]([C@@H]2CC[C@H]3O[C@H]3C2)O1	5376738	UOABVMCSUDYSAN-CSYMLDBXSA-N	262.733	1.551	50	40	CDGB	
OB(O)c1ccc(Br)cc1C(F)F	1848351045	BDTOSWFGSIYGMU-UHFFFAOYSA-N	250.835	1.067	50	40	CDGB	
CCCCCC[C@H]1C[C@@H](/C(C)=N\NC(N)=O)OC1=O	4837408	BZWDETNHJPQLHP-DNNIXFFWSA-N	269.345	1.933	50	40	CDGB	
C/C(N)=C(\C#N)C(=O)CSc1nc(C)c(C)c(C)n1	105825045	JTVAWWSOIBUAKI-FLIBITNWSA-N	276.365	1.819	50	40	CDGB	
O=C(CCCl)N1CCN(c2ccccc2)CC1	1690138	JMYATZATBVYLGD-UHFFFAOYSA-N	252.745	1.964	50	40	CDGB	
CCCNC(=O)C(=O)N/N=C/c1ccc(C(C)C)cc1	3009138	JZXUAYQEDGNPMX-LICLKQGHSA-N	275.352	1.786	50	40	CDGB	
NNC(=O)CCn1ccc(=O)c2cc(C(F)(F)F)ccc21	64873665	DZPIQKDFOOMNBB-UHFFFAOYSA-N	299.252	1.400	50	40	CDGB	
CC[C@H](C)NC(=O)C(=O)N/N=C/c1ccc(N(C)C)cc1	408970099	AQIZKQWYLBBGPK-YAFRSCOQSA-N	290.367	1.117	50	40	CDGB	
CC(C)/C=N\N1C(N)=C(C#N)C(C#N)(C#N)[C@H]1C(C)C	31870888	YXZRGFPAXFFSPR-IPGRFHNLSA-N	270.340	1.696	50	40	CDGB	
CN(C)c1ccsc1C(=O)NNC(=O)C(Cl)Cl	159950	WWFCTBJUVPFSAA-UHFFFAOYSA-N	296.179	1.379	50	40	CDGB	
CCOC(=O)NC(=O)/C(C#N)=C/Nc1ccccc1	13394978	UVXRBXJEEULFPD-MDZDMXLPSA-N	259.265	1.779	50	40	CDGB	
COc1cccc(/C=N\NC(=O)c2cccnc2)c1O	19850241	DCBGFHCZZYSUBC-SXGWCWSVSA-N	271.276	1.560	50	40	CDGB	
Cc1cccc(/C=N/NC(=O)C[n+]2ccccc2)c1	2705286	XWHPSHYBIZVUJW-LFIBNONCSA-O	254.313	1.433	50	40	CDGB	
CC(=O)NNC(=S)NC[C@@H](Cl)Cc1ccccc1	4175631	JBIBSSADKOQGBE-NSHDSACASA-N	285.800	1.352	50	40	CDGB	
O=C(C[N+](=O)[O-])N/N=C/c1c(O)ccc2ccccc12	18194682	XJSLRQPVRUYMRF-VGOFMYFVSA-N	273.248	1.272	50	40	CDGB	
CC(C)C(=O)NNS(=O)(=O)c1ccccc1Cl	10032596	GYAIHBDYXJSIPB-UHFFFAOYSA-N	276.745	1.306	50	40	CDGB	
Cc1cc(NC(=O)/C(C#N)=C/c2cnn(C)c2C)no1	61718292	HARUEQMDTWHVIK-BJMVGYQFSA-N	271.280	1.571	50	40	CDGB	
CNC(=O)NNC(=O)c1nc(-c2cccs2)oc1C	48950270	LFLSFJPFQBUDLQ-UHFFFAOYSA-N	280.309	1.285	50	40	CDGB	
O=C(CCl)c1ccc(CC(=O)N2CCOCC2)s1	4206280	MHHIIVWIJVCAPK-UHFFFAOYSA-N	287.768	1.571	50	40	CDGB	
C[C@@H]1/C(=N\NC(N)=O)CC[C@@]1(C(=O)O)c1ccccc1	4763995	OHKMLXFPLWZYAT-XYCTYQICSA-N	275.308	1.463	50	40	CDGB	
CCNC(=S)NNC(=O)COc1ccc(CC)cc1	5911604	BYNWMFDSLIHBKI-UHFFFAOYSA-N	281.381	1.143	50	40	CDGB	
Cc1ccnn1CC(=O)N/N=C/c1ccc2c(c1)OCO2	527612	GRLBZVFSKMJVAS-VIZOYTHASA-N	286.291	1.071	50	40	CDGB	
O=C1N[C@H](c2ccc(Br)cc2)C(=O)O1	1772714693	JBGXJWVBJKYYNY-SSDOTTSWSA-N	256.055	1.757	50	40	CDGB	
Cc1nc(N)sc1C(=O)N/N=C\c1ccccc1O	53995181	NCFDHPCZBPOKPJ-NSIKDUERSA-N	276.321	1.503	50	40	CDGB	
N#CC1=C(N)SC(N)=C(C#N)C1c1ccsc1	2266643	PXWVBSFSVXKZOY-UHFFFAOYSA-N	260.347	1.966	50	40	CDGB	
CC(=O)NNC(=O)CCOc1cc(Cl)ccc1Cl	48823330	XLSWTKLYWVCCRI-UHFFFAOYSA-N	291.134	1.930	50	40	CDGB	
O=C(CCl)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1	4206855	DEIQINIBCQYWIW-JTQLQIEISA-N	279.789	1.184	50	40	CDGB	
CSc1ccc(/C=N/NC(=O)CN2CCCC2)cc1	4525834	PQKPZSNOWFSYEZ-XNTDXEJSSA-N	277.393	1.954	50	40	CDGB	
O=C(CCl)NCC1(O)CCN(Cc2ccccc2)CC1	67175750	VDHCIQOLNNSELU-UHFFFAOYSA-N	296.798	1.369	50	40	CDGB	
C=CCOc1ccccc1C(=O)NNC(=O)C1CC1	8554806	LZQKVOMNCGHWSS-UHFFFAOYSA-N	260.293	1.422	50	40	CDGB	
Cc1cc(C(=O)N/N=C/c2ccc(F)s2)n(C)n1	252490462	KUDBVSYJXXAIFJ-AWNIVKPZSA-N	266.301	1.693	50	40	CDGB	
C[C@@H](Cl)C(=O)N(C)C[C@H]1COc2ccccc2O1	37389607	POKDVHJYLVYNQV-ZJUUUORDSA-N	269.728	1.912	50	40	CDGB	in-vitro
CCOC(=O)N/N=C\c1c(OC)cc(OC)cc1OC	5049251	NQGJFPBUXUOOHP-ZSOIEALJSA-N	282.296	1.792	50	40	CDGB	
CCCCOc1ccc(/C=N/NC(=O)C(=O)NC)cc1	5420530	PIBZSHDTOCZSMM-MHWRWJLKSA-N	277.324	1.062	50	40	CDGB	
Cn1ncc(Cl)c1C(=O)N/N=C/c1ccccn1	355761	GDDPPKPBCXWUSM-MKMNVTDBSA-N	263.688	1.232	50	40	CDGB	
C[C@H]1C[C@@H]1C(=O)N/N=c1/sc2ccccc2n1C	102805592	KEJHPUOINPJVTI-BAUYFICRSA-N	261.350	1.828	50	40	CDGB	
O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccn[nH]1	3901203	RGPNGIIUZOUPKL-NTUHNPAUSA-N	259.225	1.082	50	40	CDGB	
O=C(CCl)NCc1cccc(CNC(=O)CCl)c1	6330811	MCNVCFIEUGPUIL-UHFFFAOYSA-N	289.162	1.397	50	40	CDGB	
Cc1ccc(Nc2nnc(SCC(=O)NN)s2)cc1	3273142	PHMWWNWFWWVWHE-UHFFFAOYSA-N	295.393	1.672	50	40	CDGB	
C[C@]1(C(=O)NNC(=O)C2CC2)CC1(Cl)Cl	26968770	CXQCJOBOXGPYEH-MRVPVSSYSA-N	251.113	1.128	50	40	CDGB	
CC1(C)[C@@H]2CC[C@@]1(CBr)C(=O)OC2=O	100747140	USVUIHQBIQHPNO-LHLIQPBNSA-N	261.115	1.887	50	40	CDGB	
N#C/C(=C\c1ccccc1O)C(=O)N1CCOCC1	108236429	VNSWOUDDZWAAGM-FMIVXFBMSA-N	258.277	1.158	50	40	CDGB	
CCCC(=O)NNC(=O)CCC(=O)NCc1ccccc1	4524001	QZWCWQMGSKTLOK-UHFFFAOYSA-N	291.351	1.031	50	40	CDGB	
C/C(CC(=O)NC(C)C)=N\NC(=O)Cc1cccs1	4523551	XQYSWAMWGWNBQY-XNTDXEJSSA-N	281.381	1.697	50	40	CDGB	
CCC(=O)NNC(=O)CCC(=O)Nc1cc(C)ccc1C	5855722	SMWZEHRSIZYFJD-UHFFFAOYSA-N	291.351	1.580	50	40	CDGB	
O=C(N/N=C1\C[C@@H]2C=CC[C@@H]12)c1cc(O)ccc1O	16989735	XJROIBBSHMZEKX-RFYJKVLUSA-N	258.277	1.780	50	40	CDGB	
CCOc1cc(/C=N\NC(=O)c2ccncc2)ccc1O	83292558	QDODNKVJTNFMBK-YVLHZVERSA-N	285.303	1.950	50	40	CDGB	
CC(=O)O[Si](C)(C)O[Si](C)(C)OC(C)=O	195755161	KZUKGHXYLSFHGM-UHFFFAOYSA-N	250.399	1.533	50	40	CDGB	
O=C(NN=C1CCCC1)C(=O)Nc1ccccc1C(=O)O	95471926	LLBGCGNLYAXDEZ-UHFFFAOYSA-N	289.291	1.370	50	40	CDGB	
IC[C@H]1CN[C@H](N2CCCC2)S1	19327915	GTYBNTVPQFXEQY-JGVFFNPUSA-N	298.193	1.506	50	40	CDGB	
CCCCC(=O)NC(=S)NNC(=O)c1cccs1	6591877	YYGDSIBRGAZHQC-UHFFFAOYSA-N	285.394	1.574	50	40	CDGB	
N[C@@H](CP(=O)(c1ccccc1)c1ccccc1)C(=O)O	103708957	MRFJYIXBDJKARN-AWEZNQCLSA-N	289.271	1.412	50	40	CDGB	
CN1C(=O)[C@H]2C[C@@H](Br)[C@H](Br)C[C@@H]21	104279243	TUUZZRNQKSTHBQ-WNJXEPBRSA-N	296.990	1.764	50	40	CDGB	
CN(C)c1ccc(/C=N/NC(=O)Cc2cccn2C)o1	2768508	MROLLZFGMMZNEP-XNTDXEJSSA-N	274.324	1.377	50	40	CDGB	
Cc1n[nH]c2c1[C@H](c1ccc(C#N)cc1)C(C#N)=C(N)O2	32512824	UQIHRBOIECAQSM-CYBMUJFWSA-N	277.287	1.808	50	40	CDGB	
CCS(=O)(=O)[C@H](Br)C(=O)C1CC1	96517901	VPXXZHJPYGZHQL-ZETCQYMHSA-N	255.133	1.121	50	40	CDGB	
COc1c(Br)ccc(C(F)(F)F)c1B(O)O	258836925	QLRHWHOLIZNRQR-UHFFFAOYSA-N	298.851	1.156	50	40	CDGB	
Cc1ccc(NC(=S)NNC(=O)c2cnccn2)cc1	552188	BBUXBGSMJSFNLI-UHFFFAOYSA-N	287.348	1.416	50	40	CDGB	
CC1(C)[C@@]2(C)CC[C@]1(C(=O)NN)c1nc3ccccc3nc12	7260417	ZVLYLCHVRFKMMC-DLBZAZTESA-N	296.374	1.949	50	40	CDGB	
COC(=O)[C@H](Br)[C@@H](C)Br	1621873	HABGKCAIPKECQJ-QWWZWVQMSA-N	259.925	1.706	50	40	CDGB	
CCN(CC)c1ccc(NC(=O)NNC(=O)OC)cn1	48176696	XOOYIDNBMRACEF-UHFFFAOYSA-N	281.316	1.320	50	40	CDGB	
C[C@@]1(C(=O)NCc2ccccn2)C[C@@H]1Br	5330462	KXTFHEYUCOFKOO-GXSJLCMTSA-N	269.142	1.871	50	40	CDGB	
CSc1ccc(/C=N/NC(=O)C(=O)NC(C)C)cc1	4525700	ITKKJQOHOCNLSF-RIYZIHGNSA-N	279.365	1.383	50	40	CDGB	
O=C(C[C@H]1C=CCC1)NNC(=O)c1cccc([N+](=O)[O-])c1	7910054	VIPBRDXMXMTEFJ-JTQLQIEISA-N	289.291	1.712	50	40	CDGB	
C[C@@H](Cl)C(=O)NC1=NN(c2ccccc2)C(=O)C1	39899368	ICPWBUNELMUFED-MRVPVSSYSA-N	265.700	1.480	50	40	CDGB	
CC(C)(/C=N/NC(=O)CN1CCCCC1)CCC#N	408719813	MEIPAIQMPQXEDH-FOWTUZBSSA-N	264.373	1.904	50	40	CDGB	
COc1ccc(N2C[C@@H](C(=O)Cl)CC2=O)c(OC)c1	45952919	PIVWCFDVMJZMRR-QMMMGPOBSA-N	283.711	1.822	50	40	CDGB	
N#C/C(C(=O)N1CCCC1)=C1/N=C(N)c2ccccc21	95545659	URYBUGFEPNGKRC-SEYXRHQNSA-N	266.304	1.263	50	40	CDGB	
COc1ccccc1NCC(=O)NN=C1CCN(C)CC1	57270431	WSZGLXNYGNRWHF-UHFFFAOYSA-N	290.367	1.305	50	40	CDGB	
O=C(NCc1ccco1)C(=O)NN=C1CCCCCC1	5581410	XGHFXWMNYVBNOI-UHFFFAOYSA-N	277.324	1.722	50	40	CDGB	
COc1cc(/C=N/NC(=O)c2ccc(CN)cc2)ccc1O	16778856	SVJNPICVTZLRGZ-VCHYOVAHSA-N	299.330	1.623	50	40	CDGB	
O=C(N/N=C/c1ccccn1)[C@H]1COc2ccccc2O1	522777	IEEDFLHSSWDALR-IREQLNLFSA-N	283.287	1.372	50	40	CDGB	
C[C@]1(C(=O)O)CC[C@@H](C(=O)O)[C@]1(C)CBr	4227977	QYFQDBOJZRQUNJ-QUNWWBBNSA-N	279.130	1.973	50	40	CDGB	
COC(=O)[C@@H](Br)[C@H](C)Br	1621870	HABGKCAIPKECQJ-IMJSIDKUSA-N	259.925	1.706	50	40	CDGB	
O=C1O[C@@H](CCl)CN1/N=C\c1ccc([N+](=O)[O-])o1	8580434	SCCQJXJMZQSEJC-CJWZRXCZSA-N	273.632	1.581	50	40	CDGB	
Nc1ccc(C(=O)N/N=C/c2ccc(C(=O)O)cc2)cc1	3093268	LHLIOSSSUOVKDI-RQZCQDPDSA-N	283.287	1.731	50	40	CDGB	
CO[C@@H](O)[C@]1(C)C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2	4108597	OFVUTKIAPUBETB-UKRRQHHQSA-N	292.335	1.325	50	40	CDGB	
Cn1cccc1/C=N/NC(=O)[C@H](O)c1ccccc1	4899360	AIKVGKNZGRUNGP-QQFZQELXSA-N	257.293	1.209	50	40	CDGB	
CCNC(=S)NNC(=O)[C@@H](C)Oc1ccc(C)c(C)c1	6843289	PKAZMRZTSGQPMT-LLVKDONJSA-N	295.408	1.586	50	40	CDGB	
C[C@H](Cl)C(=O)N(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1	7952292	YDSWFDANOLXVPB-CMPLNLGQSA-N	299.779	1.958	50	40	CDGB	
C/C(=N/NC(N)=O)C(=S)Nc1ccc(F)cc1	68572196	DXVXOQIVZNWFSO-NSIKDUERSA-N	254.290	1.609	50	40	CDGB	
O=C(CNC(=O)c1ccccc1)N/N=C\c1ccc(O)cc1	31829189	NVOMBLMJPMYCCS-ZDLGFXPLSA-N	297.314	1.272	50	40	CDGB	
CC1(C)[C@@H]2CCC(=O)[C@@]1(CBr)OC2=O	217627059	QNSIJHILEUYGEO-LHLIQPBNSA-N	261.115	1.682	50	40	CDGB	
NNC(=O)[C@@H](c1ccco1)c1ccccc1C(=O)O	257351053	BWJIJKGHTCJOAV-LLVKDONJSA-N	260.249	1.100	50	40	CDGB	
O=C(NNc1ncccn1)C1=NO[C@H](c2ccccc2)C1	53443341	BDUUIERTWFNMCJ-LBPRGKRZSA-N	283.291	1.437	50	40	CDGB	
COc1nc(=O)n(CCCl)c(C)c1Br	494800	FIVXCIHNZCFOAN-UHFFFAOYSA-N	281.537	1.562	50	40	CDGB	
NC(=O)NN(C(=O)c1ccccc1)c1ccccc1	1711843	DGCSCLZZCOXTPB-UHFFFAOYSA-N	255.277	1.917	50	40	CDGB	
CN(C)C(=O)c1cccc(NC(=O)CBr)c1	35605348	PGECALARUVDYPZ-UHFFFAOYSA-N	285.141	1.722	50	40	CDGB	
Cc1c(-c2cc(C(=O)NN)c3ccccc3n2)cnn1C	2538004	ULFQFRFGDSXTRB-UHFFFAOYSA-N	281.319	1.547	50	40	CDGB	
CCNC(=S)NNC(=O)COc1cccc(C)c1C	6401282	AXOLYTUTRYEHHS-UHFFFAOYSA-N	281.381	1.197	50	40	CDGB	
COCCCNC(=O)/C(C#N)=C\c1ccc([N+](=O)[O-])cc1	4508313	VPKHKCBQOYHSRV-XFXZXTDPSA-N	289.291	1.654	50	40	CDGB	
C/C(=N\NC(=O)[C@@H]1CCS(=O)(=O)C1)c1cc(C)oc1C	7324707	UATJAFUGRZQISW-ZECSTPGPSA-N	298.364	1.171	50	40	CDGB	
O=C(CNC1CCCCC1)N/N=C/c1ccc(O)cc1O	409374942	BWXDTWZSKHTYJD-RQZCQDPDSA-N	291.351	1.470	50	40	CDGB	
CC(=O)[C@@H](Br)C(=O)Nc1ccccc1	137846569	PCQBYEKZCYYWJA-SECBINFHSA-N	256.099	1.978	50	40	CDGB	
N#C/C(C(=S)NCc1ccccc1)=C(/N)N1CCCC1	18205457	NCSZDOLYFOWYJD-BUHFOSPRSA-N	286.404	1.893	50	40	CDGB	
OB(O)c1cc(Br)cc(C(F)F)c1	1848351047	DWDLBQPNWFVSIC-UHFFFAOYSA-N	250.835	1.067	50	40	CDGB	
O=C(Cn1nnc2ccccc21)N/N=C/c1ccccc1O	251964	ZBULPRARFVSSNY-CXUHLZMHSA-N	295.302	1.287	50	40	CDGB	
O=C(NNc1ccncc1[N+](=O)[O-])c1ccccc1	4188310	QTUNGBDNPQUJFA-UHFFFAOYSA-N	258.237	1.747	50	40	CDGB	
Cc1c(/C=N/NC(=O)c2cc(F)ccc2F)cnn1C	84764	BJBKLZDLUCSSGI-OMCISZLKSA-N	278.262	1.771	50	40	CDGB	
O=C(Cc1ccc(F)cc1)N/N=C/c1ccncc1	482952	ZNPQPZZKNYAMGL-LICLKQGHSA-N	257.268	1.914	50	40	CDGB	
COC(=O)CSC1=C(C#N)[C@@H](C)[C@@H](C#N)C(O)=N1	495605	BPALEUDCOJBWKA-NKWVEPMBSA-N	265.294	1.374	50	40	CDGB	
CCC[C@H]1C(C#N)(C#N)C(C#N)=C(N)[C@@]1(C)C(C)=O	269259	IIIIOZNTOGBOQU-YPMHNXCESA-N	256.309	1.782	50	40	CDGB	
N#C/C(=C\c1cccc(Br)c1)C(N)=O	2795755	ZWGBENCUPVQXFC-XBXARRHUSA-N	251.083	1.841	50	40	CDGB	
COc1c(Br)cc(C)cc1C(=O)NN	57339255	RADUPMSNVYGPOK-UHFFFAOYSA-N	259.103	1.370	50	40	CDGB	
CC(=O)C1=C[C@@H](Br)[C@H]([N+](=O)[O-])S1	9203940	AJEIXETYFABTDA-INEUFUBQSA-N	252.089	1.572	50	40	CDGB	
O=c1[nH]c(CCl)nc2c1cnn2-c1ccccc1	6604292	DGCZUQOJUUFWFZ-UHFFFAOYSA-N	260.684	1.848	50	40	CDGB	
CCc1nnc(NNC(=O)c2cccc(C)c2)nc1O	28561607	FQFSZCSWRXWTHV-UHFFFAOYSA-N	273.296	1.205	50	40	CDGB	
CC1(C)[C@]2(C)CC[C@@]1(C(=O)NN)[C@H]2Br	242495615	GLDSHPDDCUQVRD-QUNWWBBNSA-N	261.163	1.566	50	40	CDGB	
CCc1[nH]nc2c1[C@@]1(CCN(C)C[C@@H]1C)C(C#N)=C(N)O2	4698574	FNEJHFJOZCIQIG-BJOHPYRUSA-N	287.367	1.268	50	40	CDGB	
COCc1n[nH]c2c1[C@@H](c1cccc(O)c1)C(C#N)=C(N)O2	6239234	LHABOKUJUHWDNG-LBPRGKRZSA-N	298.302	1.480	50	40	CDGB	
CC1(C)[C@]2(C)NC(=O)[C@@]1(C#N)C(C#N)=C(Br)N2	22173269	CGEWWTTYYKFYTQ-WDEREUQCSA-N	295.140	1.102	50	40	CDGB	
CC[C@@H](C)O[C@@]1(C)OC(N)=C(C#N)C1=C(C#N)C#N	100240569	YIVNWQUPGIMYBN-OQPBUACISA-N	258.281	1.586	50	40	CDGB	
O=C1CCC/C(=N/NC(=O)[C@H]2COc3ccccc3O2)C1	103456246	BLCCIVTWBOIPJS-KWZJRMENSA-N	288.303	1.442	50	40	CDGB	
Cc1ccccc1C(=O)NNC(=O)c1ccccc1C(=O)O	143065	FKYFBMJIEQUSGU-UHFFFAOYSA-N	298.298	1.768	50	40	CDGB	
NNC(=O)c1ccn(COc2cccc(Cl)c2)n1	2535618	FGIZEIPFNLEJCG-UHFFFAOYSA-N	266.688	1.177	50	40	CDGB	
O=C(Cl)[C@H]1CCCN(S(=O)(=O)c2cccs2)C1	11895350	MNKMVTYIWZGYED-QMMMGPOBSA-N	293.797	1.914	50	40	CDGB	
N#C/C(=C\c1ccccc1O)C(=O)NC[C@@H]1CCCO1	408734988	MHLZHJAAHOHHNV-RPHSKFLZSA-N	272.304	1.594	50	40	CDGB	
NNC(=O)c1ccc2nc(-c3cccnc3)sc2c1	73635230	ZFWPCDCOCCKYFJ-UHFFFAOYSA-N	270.317	1.962	50	40	CDGB	
Cc1ccc([C@@H](O)[C@H](Br)S(C)(=O)=O)cc1	96519025	QDCLXPFJNXXQHC-NXEZZACHSA-N	293.182	1.794	50	40	CDGB	
C[C@H](NC(=O)NC(=O)CCl)[C@@H]1C[C@H]2CC[C@H]1C2	100891537	RCZROZMKWIYPLP-XKNYDFJKSA-N	258.749	1.876	50	40	CDGB	in-vitro
C=CCc1cc(/C=N/NC(=O)CC#N)cc(OCC)c1O	566237	JEZPCFIDLKRRCA-LICLKQGHSA-N	287.319	1.883	50	40	CDGB	
C/C=C/C=C/C(=O)OCC(=O)NNC(=O)c1ccccc1	5702710	VHYBFULWTGHKHC-XPQLPGEHSA-N	288.303	1.123	50	40	CDGB	
COc1ccc(CC(=O)NNC(=O)c2ccco2)cc1	260060	HQFQKZNZCGAUGG-UHFFFAOYSA-N	274.276	1.292	50	40	CDGB	
O=C1NC(=O)N(C2CCCCC2)C[C@H]1Br	1718777	GNDZUNCANDKNSA-MRVPVSSYSA-N	275.146	1.634	50	40	CDGB	
Cc1ccc(NCC(=O)NNC(=O)[C@@H]2CC=CCC2)cc1	12522131	BPXGNOUPEACHOB-CYBMUJFWSA-N	287.363	1.911	50	40	CDGB	
COCCNS(=O)(=O)c1ccc(CCCl)cc1	20190710	IAWXZHUMLOYWFG-UHFFFAOYSA-N	277.773	1.393	50	40	CDGB	
Cc1c(Cl)cccc1NC(=O)CCCC(=O)NN	4676548	SAYBIBHXCOHJGA-UHFFFAOYSA-N	269.732	1.747	50	40	CDGB	
Cc1noc(C)c1/C=N/NC(=O)c1ccc2c(c1)OCO2	6945722	KFNRVYDXKPNUJO-GIDUJCDVSA-N	287.275	1.784	50	40	CDGB	
COc1ccc(C(=O)NN)cc1OCc1ccccc1	148310554	SOCCBUOMSTYYLN-UHFFFAOYSA-N	272.304	1.878	50	40	CDGB	
Cc1cccc(NCC(=O)N/N=C/c2ccncc2)c1	251891	FUINKNCQXKOPCC-VCHYOVAHSA-N	268.320	1.952	50	40	CDGB	
O=C(NNC(=O)C1[C@H]2CCCC[C@@H]12)c1ccccc1	13306827	NRRPJHNEWJWHFO-FUNVUKJBSA-N	258.321	1.884	50	40	CDGB	
O=C1Nc2c(cccc2C(F)(F)F)/C1=N/NC(=O)C1CC1	17647503	KPGJIXOWNANSIC-UHFFFAOYSA-N	297.236	1.888	50	40	CDGB	
Cn1nccc1/C=N/NC(=O)c1ccc(Cl)cc1	374117	FPZUEVOZBNQBLD-RIYZIHGNSA-N	262.700	1.837	50	40	CDGB	
Cc1cc(C(=O)NNC(=O)c2cc(C3CC3)on2)c(C)o1	24793070	UFLHIJUBXFQDFA-UHFFFAOYSA-N	289.291	1.837	50	40	CDGB	
CCN(C(C)=O)[C@H]1CC[C@H](NC(=O)CCl)CC1	100178595	RALXEFIYUWJUKH-PHIMTYICSA-N	260.765	1.521	50	40	CDGB	
COCCCNC(=O)C(=O)NN=C1CCCCCCC1	58885645	GWRQDSNLTAIJHB-UHFFFAOYSA-N	283.372	1.356	50	40	CDGB	
CCCC[C@@H](C[C@H](O)COCC(C)C)C(=O)NN	2268697	CVKKNZYHCVOMGZ-RYUDHWBXSA-N	260.378	1.206	50	40	CDGB	
N#C/C(=C\c1ccc(OC(=O)c2ccco2)cc1)C(N)=O	59133091	XWMGENQSHVVXLY-DHZHZOJOSA-N	282.255	1.891	50	40	CDGB	
O=C(NNC(=O)C1CC1)c1ccccc1-n1cccc1	6509417	YILLXJFGZYUKEQ-UHFFFAOYSA-N	269.304	1.648	50	40	CDGB	
CC(=O)Nc1ccc(C(=O)NNC(=O)c2ccco2)cc1	17256343	TZRCBQUBQSWELX-UHFFFAOYSA-N	287.275	1.313	50	40	CDGB	
CCNC(=O)NNC(=O)COc1cccc2ccccc12	408567442	NJNOWSBFGJYROZ-UHFFFAOYSA-N	287.319	1.569	50	40	CDGB	
COCCNC(=O)/C(C#N)=C/c1c(OC)cccc1OC	182248681	WUQUPDTVBNIDSU-PKNBQFBNSA-N	290.319	1.373	50	40	CDGB	
NNC(=O)Cn1ccc(=O)c2cc(C(F)(F)F)ccc21	40175539	WXMFWFDCPBKCOX-UHFFFAOYSA-N	285.225	1.010	50	40	CDGB	
Cc1ccc(O)c(/C=N/NC(=O)c2[nH]ncc2[N+](=O)[O-])c1	33188	AWWQAOFIRINOLW-WLRTZDKTSA-N	289.251	1.096	50	40	CDGB	
C/C(=N\NC(=O)[C@@H]1COc2ccccc2O1)c1ccncc1	6303437	ZFEIFXQTZIGEHW-LZNAANCOSA-N	297.314	1.762	50	40	CDGB	
O=C(N/N=C/c1ccc[nH]1)[C@H]1COc2ccccc2O1	522851	BWZGDORJNPTUDJ-WJHGTXIHSA-N	271.276	1.305	50	40	CDGB	
CN(C)c1cccc(C(=O)NNC(=O)C[C@H]2C=CCC2)c1	12737504	HRZOBKKQXCRROM-LBPRGKRZSA-N	287.363	1.870	50	40	CDGB	
O=C(Cc1cccs1)NNC(=O)c1cccc(F)c1	4616405	UXQIFEYMBAEJLW-UHFFFAOYSA-N	278.308	1.891	50	40	CDGB	
O=C(NNS(=O)(=O)c1ccccc1F)c1ccccc1	9513173	DNZDKRQQOYZLNO-UHFFFAOYSA-N	294.307	1.449	50	40	CDGB	
CN(C)c1ccc(/C=N\NC(=O)c2csnn2)cc1	29763477	GFRVDRMYBYYYSE-QPEQYQDCSA-N	275.337	1.368	50	40	CDGB	
COC(=O)c1sccc1NC(=O)NNC(=O)C1CC1	17008939	MVZPYMRNLCRLGI-UHFFFAOYSA-N	283.309	1.097	50	40	CDGB	
COc1ccc(CC(=O)NNC(=O)c2ccc(C)o2)cc1	8749432	UYEKHKHYVUNGCH-UHFFFAOYSA-N	288.303	1.600	50	40	CDGB	
CO[C@H](CC(=O)NN)c1nc2ccccc2s1	72221187	NHNXABYMRCIRLT-MRVPVSSYSA-N	251.311	1.364	50	40	CDGB	
COc1ccc2c(c1)[C@H](C)CC(C)(C)N2CC(=O)NN	223828723	FSJWTAOFUBEJIS-SNVBAGLBSA-N	277.368	1.777	50	40	CDGB	
CN(C(=O)CCCCCl)[C@H]1CC[S@](=N)(=O)C1	725351181	JCPDVPCJGUFMIS-FVMDXXJSSA-N	266.794	1.673	50	40	CDGB	
COc1ccc(/C=C/C(C)=N\NC(N)=O)cc1OC	5503151	YPCYBYOHHWCKAK-RAVRHJGSSA-N	263.297	1.761	50	40	CDGB	
O=C(CSc1ccccn1)NNC(=O)c1ccccc1	34625	RWEMVHXBPPOJCM-UHFFFAOYSA-N	287.344	1.635	50	40	CDGB	
CNC(=O)/C(C#N)=C/c1ccc(N2CCCC2)cc1	4782813	OQJOQZZFLCYLNP-JLHYYAGUSA-N	255.321	1.940	50	40	CDGB	
COc1cc(OC)cc(C(=O)N/N=C/c2ccccn2)c1	6685679	NNUPSSOVDSIPRH-LICLKQGHSA-N	285.303	1.863	50	40	CDGB	
O=C(CCc1ccc2c(c1)OCO2)NNc1ncccn1	46577267	VFCQTZUBZAYKFC-UHFFFAOYSA-N	286.291	1.281	50	40	CDGB	
CO[C@H](C(=O)N/N=C/c1ccccn1)c1ccccc1	59472768	AZSDHDOCRQICCJ-MPMPPSQCSA-N	269.304	1.919	50	40	CDGB	
O=C(NNC(=O)c1cc(F)ccc1F)c1ccco1	12729431	NHPAPHWYPJIGEO-UHFFFAOYSA-N	266.203	1.633	50	40	CDGB	
C=CCNC(=O)C(=O)N/N=C/c1ccc(CC)cc1	4113748	OANZQKZWFAMTGT-MHWRWJLKSA-N	259.309	1.001	50	40	CDGB	
O=C(Cc1ccccc1)NNC(=O)Cc1cccs1	6338350	SDIUZKRGUBYFEF-UHFFFAOYSA-N	274.345	1.681	50	40	CDGB	
COc1c(O)cccc1/C=N\NC(=O)Cn1ccnc1C	33326163	INDQTZJOFHYTJG-PXNMLYILSA-N	288.307	1.056	50	40	CDGB	
COc1ccc2c(c1)N(CC(=O)NN)C(C)(C)C=C2C	223188898	ZUHPFFHURKSJJY-UHFFFAOYSA-N	275.352	1.687	50	40	CDGB	
NNC(=O)c1snnc1-c1ccc(Cl)cc1	225310383	ZOZKFWVZWWNVHZ-UHFFFAOYSA-N	254.702	1.462	50	40	CDGB	
CCN(CCO)NC(=O)Nc1cccc([N+](=O)[O-])c1C	585140489	FRZKITSXOOAFHB-UHFFFAOYSA-N	282.300	1.254	50	40	CDGB	
O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)[C@@H](O)c1ccccc1	3024920	UAJXVYRFPLSACZ-KNGSKEOJSA-N	299.286	1.779	50	40	CDGB	
Cc1cc(OCC(=O)NNC(=O)CC#N)cc(C)c1Cl	2026168	MZJITZIIUPBGLB-UHFFFAOYSA-N	295.726	1.397	50	40	CDGB	
C[C@@H](Cl)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1	32122756	WWJSQYTYYVIRAN-SECBINFHSA-N	276.764	1.693	50	40	CDGB	in-vitro
O=C(CCl)NCCOc1ccc2c(c1)OCO2	41328665	GJOGJWOEXITIMT-UHFFFAOYSA-N	257.673	1.149	50	40	CDGB	in-vitro
CC(=O)N/N=C/c1ccc(O[C@@H](C)C(=O)O)cc1	580689	SENZMQYWYAVMSR-MTDSNMTDSA-N	250.254	1.009	50	40	CDGB	
COCCOC(=O)/C(C#N)=C\c1ccc2c(c1)OCCO2	33751937	ADFRAVSVIQBFBE-WQLSENKSSA-N	289.287	1.554	50	40	CDGB	
CCSS[C@]12CCCN1C(=O)[C@@H](C)N(C)C2=O	1563014	MSIPLGQJSPNPTL-KCJUWKMLSA-N	274.411	1.567	50	40	CDGB	
O=C1C=CC(=O)[C@@H](Br)[C@@H]1Br	100180951	YVPSGOKCNLXUJP-PHDIDXHHSA-N	267.904	1.221	50	40	CDGB	
CCOC(=O)NNC(=O)c1c(Cl)nc2ccccn12	44979243	DDERBGLRUZSLRO-UHFFFAOYSA-N	282.687	1.379	50	40	CDGB	
Cc1occc1C(=O)NNC(=O)[C@@H]1CC=CC[C@H]1C(=O)O	2776092	QSRDMYFOUOKIQB-GHMZBOCLSA-N	292.291	1.016	50	40	CDGB	
N#Cc1ccccc1OCC(=O)N/N=C/c1cccnc1	3022846	MOKSQEMFWXRGIB-VCHYOVAHSA-N	280.287	1.482	50	40	CDGB	
CCOc1ncccc1C(=O)NNC(=O)c1ccccc1	6270563	VICUZJYHXINSHE-UHFFFAOYSA-N	285.303	1.555	50	40	CDGB	
O=C(N/N=C/c1cccc2nccnc12)c1ccncc1	5576980	DOBBEWBZVIHIBM-VXLYETTFSA-N	277.287	1.789	50	40	CDGB	
CC[C@H](C)NC(=O)C(=O)N/N=C/c1c(F)cccc1Cl	408971399	NSVVCBIRFTWKSD-LBBJYAOWSA-N	299.733	1.844	50	40	CDGB	
O=C(/C=C/c1ccco1)NNC(=O)c1cccs1	70557	KHCBOWZBJLVOKM-AATRIKPKSA-N	262.290	1.816	50	40	CDGB	
Cc1cc(C)n(CC(=O)N/N=C/c2ccc(F)cc2)n1	188714	QPDGSPSHTGRPCB-LZYBPNLTSA-N	274.299	1.789	50	40	CDGB	
C/C(N)=C(\C#N)C(=O)CSc1nc(C)cs1	104858679	YIQBBBVCQQFILQ-FPLPWBNLSA-N	253.352	1.869	50	40	CDGB