smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C=CC[C@@]1(C(=O)O)CN(C(=O)OC(C)(C)C)CCO1	382005007	RZXFFNGMANLBKA-ZDUSSCGKSA-N	271.313	1.653	30	30	CDEC	
Cc1cc(/C(N)=N/OC(=O)Nc2ccccc2)no1	13656726	YTOYRGPBFDWVDA-UHFFFAOYSA-N	260.253	1.852	30	30	CDEC	
Cc1nn(-c2ccccc2)cc1/C=N/N=C1\NC(=O)CS1	1035347	QTACRLAHHVLMDB-VIZOYTHASA-N	299.359	1.734	30	30	CDEC	
Cc1nn(C)c(N/N=C/c2ccc(C#N)cc2)c1[N+](=O)[O-]	4323984	MWPPZMHDSMMQGT-OVCLIPMQSA-N	284.279	1.954	30	30	CDEC	
CC(C)(C)NC(=S)N/N=C/c1ccc(O)cc1	72310	UBOCZTAQJPHFDS-MDWZMJQESA-N	251.355	1.989	30	30	CDEC	
CC(C)(C)NC(=S)N/N=C\c1n[nH]cc1Cl	66343678	LTHGOXIVEMMIFF-XGICHPGQSA-N	259.766	1.660	30	30	CDEC	
Cn1c(N2CCOCC2)c(C=NO)c2ccccc21	254739651	SUGLLIHPFYHYNN-UHFFFAOYSA-N	259.309	1.823	30	30	CDEC	
Cc1ccc(S(=O)(=O)OC[C@H]2CC[C@@H](O)CO2)cc1	141375517	JWNHPVSTASLHJH-VXGBXAGGSA-N	286.349	1.240	30	30	CDEC	
COc1ccc(C(C)=NNC2=NC(=O)CS2)cc1	252629074	TYBRMYPGUSLXQJ-UHFFFAOYSA-N	263.322	1.638	30	30	CDEC	
NC(=O)N/C(CSc1ccc(Cl)cc1)=N\O	4323392	PCZSUZFEQLWSJK-UHFFFAOYSA-N	259.718	1.888	30	30	CDEC	
c1cc(OC[C@@H]2CO2)c(OC[C@@H]2CO2)c(OC[C@H]2CO2)c1	100210996	CAXSADPQQPXXTP-TUAOUCFPSA-N	294.303	1.019	30	30	CDEC	
CC(C)(C)OC(=O)N[C@@H](CSCC#N)C(=O)O	69561660	JHNYJFOVOSZPPP-ZETCQYMHSA-N	260.315	1.221	30	30	CDEC	
CC(=O)C(=NNc1ccc(C)cc1[N+](=O)[O-])C(C)=O	4336311	STKDACTZXJLCQM-UHFFFAOYSA-N	263.253	1.849	30	30	CDEC	
N#CC1CCN(CCS(=O)(=O)c2ccccc2)CC1	20443323	DEMVNINPAFJBMO-UHFFFAOYSA-N	278.377	1.696	30	30	CDEC	
C=C(C)C(=O)OCC[N+](C)(C)CC[N+](C)(CC)CC	38644579	OCEMXGUPMSDKPC-UHFFFAOYSA-N	272.433	1.669	30	30	CDEC	
Cc1c(C(=O)/C=C/N(C)C)nnn1-c1ccccc1	141330	UREWFXZRQUUUQM-MDZDMXLPSA-N	256.309	1.834	30	30	CDEC	
CC1(C)OB(c2ccc([C@@H]3CNC(=O)O3)cc2)OC1(C)C	498050783	QMQCBLAAOBIVPO-LBPRGKRZSA-N	289.140	1.767	30	30	CDEC	
CC(=O)O/N=C(\N)c1ccc(-c2csnn2)cc1	15924213	JEBBCCZAKFNJMJ-UHFFFAOYSA-N	262.294	1.389	30	30	CDEC	
CC1(C)OB(c2cc3cnc(Cl)nc3[nH]2)OC1(C)C	306236811	PKEHWNRIMIRNEM-UHFFFAOYSA-N	279.536	1.911	30	30	CDEC	
CCOC(=O)COc1ccc(C#N)cc1[N+](=O)[O-]	43414414	CYOIJENWCVIXMD-UHFFFAOYSA-N	250.210	1.408	30	30	CDEC	
CC1(C)OB(c2ccc(C#N)nc2Cl)OC1(C)C	307428021	ZSAMINSEIGFOMT-UHFFFAOYSA-N	264.521	1.906	30	30	CDEC	
C#CCCCCC(=O)NCCc1ccc(O)c(O)c1	180416989	WXEIAKGIMIZSIO-UHFFFAOYSA-N	261.321	1.950	30	30	CDEC	
C#CCOC[C@H](COc1ccc(OC)cc1)OC(N)=O	3632784	IPNXWGYCLQHBMK-CYBMUJFWSA-N	279.292	1.188	30	30	CDEC	
CC(=O)[C@](C)(O)COS(=O)(=O)c1ccc(C)cc1	3128936	WIPXEFAPPOPYJX-GFCCVEGCSA-N	272.322	1.040	30	30	CDEC	
C/C(=N/OCCN1CCOCC1)c1ccc(N)cc1	5179110	XXGCRZMFOHSTLV-VBKFSLOCSA-N	263.341	1.342	30	30	CDEC	
CNC(=S)N/N=C/c1cc(OC)c(OC)c(OC)c1	172108	RHEDCUHJTRIIST-VGOFMYFVSA-N	283.353	1.140	30	30	CDEC	
C=C1[C@H]2C[C@H]2[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3[C@H](O)[C@@H]12	38978566	CMOIXESTWPHDCC-IQSXTLHYSA-N	262.305	1.141	30	30	CDEC	biogenic,in-vitro
N#Cc1ccc(CC(=O)O)c(I)c1	238689439	YCINSMRGYNSHJA-UHFFFAOYSA-N	287.056	1.790	30	30	CDEC	
N#Cc1cc([N+](=O)[O-])cc(I)c1N	34947883	AMYPOQXBUHVQHC-UHFFFAOYSA-N	289.032	1.653	30	30	CDEC	
CC(C)(O)C(C)(C)OB(O)c1cc2cc(C#N)ccc2[nH]1	200313311	AQPYOADASFSQOC-UHFFFAOYSA-N	286.140	1.293	30	30	CDEC	
N#CCCN1C(=O)C2(OCCO2)[C@H]2CCCC[C@H]21	4336204	CTOGPIVFCDIABB-WDEREUQCSA-N	250.298	1.044	30	30	CDEC	
CC1(C)OB(c2ccc3c(c2)NC(=O)NC3)OC1(C)C	198093139	SUCQFGWKAHDPLJ-UHFFFAOYSA-N	274.129	1.621	30	30	CDEC	
COc1cc2c(c(B3OC(C)(C)C(C)(C)O3)c1)OCC2	2265383536	AEZVHXFETNZUSZ-UHFFFAOYSA-N	276.141	1.929	30	30	CDEC	
NC(=S)NN=Cc1cccn1-c1nccs1	254316333	AYAQWGJSZPWJAV-UHFFFAOYSA-N	251.340	1.101	30	30	CDEC	
C=CCOc1cc(CC)c(NC(C)=O)cc1C(N)=O	1855601	POTICMRAHJRAAJ-UHFFFAOYSA-N	262.309	1.871	30	30	CDEC	
N#CCCN(Cc1cccs1)C(=O)CSCC(=O)O	4332784	PKHYAANOSWAYNI-UHFFFAOYSA-N	298.389	1.808	30	30	CDEC	
Cn1cc([C@@H]2CNC[C@H]2/N=C(/O)OC(C)(C)C)cn1	328579338	BJZSJBQISJHDQL-WDEREUQCSA-N	266.345	1.205	30	30	CDEC	
CCOC(=O)C(=NO)N1CCN(c2ccccc2)CC1	254378445	GDLQYVMHPHOISI-UHFFFAOYSA-N	277.324	1.159	30	30	CDEC	
C#CCNC(=O)OC[C@@](C)(CCCC)COC(N)=O	5821959	OYMJHUCUQXLOTC-ZDUSSCGKSA-N	270.329	1.638	30	30	CDEC	
C=C(C)C(=O)OCCOP(=O)(N(C)C)N(C)C	33604944	KVLYHDPFXAIPSR-UHFFFAOYSA-N	264.262	1.354	30	30	CDEC	
CC(=O)Nc1ccc(C(C)=NNC(N)=S)cc1	254522559	IDNGSDKUQOSYRL-UHFFFAOYSA-N	250.327	1.202	30	30	CDEC	
COc1ccc(Br)c(C(=O)/C(C#N)=N/O)c1	138951	NTWXGRCXVYXQAZ-UKTHLTGXSA-N	283.081	1.994	30	30	CDEC	
C=CCNC(=O)NC(=O)c1csc([N+](=O)[O-])c1	4323497	MMVBQYBFLACYIA-UHFFFAOYSA-N	255.255	1.282	30	30	CDEC	
N#Cc1cc(Br)ccc1N1CCNCC1	72338576	PPGIHVBEMDQDIC-UHFFFAOYSA-N	266.142	1.730	30	30	CDEC	
CC1(C)OB(c2cc(C#N)cc(C=O)c2)OC1(C)C	222900960	FHRUKEDMQOVTNB-UHFFFAOYSA-N	257.098	1.670	30	30	CDEC	
CN1CCN(c2c(C=NO)c3ccccc3n2C)CC1	254808261	NYSBOWNMTHNWRD-UHFFFAOYSA-N	272.352	1.738	30	30	CDEC	
O=C1CCCN1CC#CCN1C[C@H]2CC=CC[C@@H]2C1	3634890	ISKILFGLUIDQFS-HUUCEWRRSA-N	258.365	1.510	30	30	CDEC	
CS/C(=N/c1ccc(Cl)cc1)N/C(N)=N\[N+](=O)[O-]	13467522	CCQQNJVTJWNRJV-UHFFFAOYSA-N	287.732	1.787	30	30	CDEC	
CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2C(=O)C=C[C@H]3[C@H]1C5=O	65748328	JWVIMNVWCYXYRA-AUQGMMCUSA-N	297.310	1.047	30	30	CDEC	
C=CCNC(=O)O/N=C/c1csc([N+](=O)[O-])c1	4323503	GIRVCVCBIKJTNX-VZUCSPMQSA-N	255.255	1.902	30	30	CDEC	
COC(=O)c1c(OC)ccc(N/C=N/O)c1OC	4300551	DDDBVCAZDHGZJN-UHFFFAOYSA-N	254.242	1.320	30	30	CDEC	
C=CC[C@]1(C(=O)O)CN(C(=O)OC(C)(C)C)CCO1	382005006	RZXFFNGMANLBKA-CYBMUJFWSA-N	271.313	1.653	30	30	CDEC	
Cc1cc(=O)[nH]c(/N=C(/N)Nc2ccc([N+](=O)[O-])cc2)n1	5419487	NPIHUYPZBAYBCR-UHFFFAOYSA-N	288.267	1.045	30	30	CDEC	
COc1ccc2c3c1O[C@H]1C(=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314	4097036	XYYVYLMBEZUESM-CMKMFDCUSA-N	297.354	1.709	30	30	CDEC	in-vivo
COc1cc(Cl)ccc1N/N=C(\C#N)C(N)=O	129038	DIZKUNDLPYRSHF-OVCLIPMQSA-N	252.661	1.125	30	30	CDEC	
N#CCSc1n[nH]c(=O)n1-c1ccc(Cl)cc1	3126917	FFPMEFVEECPOHY-UHFFFAOYSA-N	266.713	1.830	30	30	CDEC	
CC1(C)OB(c2cccc(N3CC[C@H](O)C3)c2)OC1(C)C	394589715	ZARBZBFYYCBCQZ-AWEZNQCLSA-N	289.184	1.557	30	30	CDEC	
CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCC2=O)[C@H]1O	967971	TVZCRIROJQEVOT-HUUCEWRRSA-N	286.331	1.754	30	30	CDEC	biogenic,in-man
N/C(=N\OC(=O)c1ccccc1)[C@@H]1COc2ccccc2O1	4361923	LLCBDQOAMYSVCF-AWEZNQCLSA-N	298.298	1.956	30	30	CDEC	
CCOC(=O)c1cn(N)c(C#N)c1-c1ccccc1	90470857	FOLSVRXVBVWZIK-UHFFFAOYSA-N	255.277	1.917	30	30	CDEC	
O=C1C(Br)=C(NCCO)C(=O)c2ccccc21	137343829	HDSDCAIGBJRBMZ-UHFFFAOYSA-N	296.120	1.254	30	30	CDEC	
C[C@@H]1CC(=O)[C@](C)([N+]2(C)CCCCC2)C[N+]1(C)C	2034551	QSIWBFWQWCYEQE-UKRRQHHQSA-N	254.418	1.813	30	30	CDEC	
CC(C)(C)C(=O)OC/C(N)=N/OC(=O)c1cccs1	4382900	OOFSGMYIBPHQKX-UHFFFAOYSA-N	284.337	1.766	30	30	CDEC	
Cc1nn(-c2ccccc2)cc1/C=N/NC(N)=S	13658303	IOQKMWJDBWFNJL-VGOFMYFVSA-N	259.338	1.348	30	30	CDEC	
Cc1cnn(-c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)c1	390697621	ATTINWJEMVXDGH-UHFFFAOYSA-N	285.156	1.875	30	30	CDEC	in-vitro
C=C1C(=O)O[C@@H]2CC(C)=C3CC[C@H](O)[C@]3(C)[C@H](O)[C@H]12	257412652	FBDSWWUVFCJETK-WPLOAARJSA-N	264.321	1.326	30	30	CDEC	
C#CCCS(=O)(=O)c1ccc(F)c(C(=O)O)c1	36893964	KEHCXNKSINYSMC-UHFFFAOYSA-N	256.254	1.321	30	30	CDEC	
CC1(C)OB(c2cccc(OC3COC3)c2)OC1(C)C	2265378674	RNBVUZYUVYVHEK-UHFFFAOYSA-N	276.141	1.763	30	30	CDEC	
Cc1cncc(-n2cc(B3OC(C)(C)C(C)(C)O3)cn2)n1	953049974	GCACUOBXLDYWGA-UHFFFAOYSA-N	286.144	1.270	30	30	CDEC	
C#CC[C@]1(C(=O)O)CCN(C(=O)OC(C)(C)C)C1	93097853	FZKVLWPUMSSMNN-ZDUSSCGKSA-N	253.298	1.722	30	30	CDEC	
CCOC(Cn1cncn1)=NC(=O)Nc1ccccc1	254835530	BMHXMUXNSFBMHL-UHFFFAOYSA-N	273.296	1.945	30	30	CDEC	
C=C1C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@@H]3[C@@](C)(O)CC[C@H]12	257765133	ZHDDWGCKBPKENN-LIIPTPMRSA-N	264.321	1.326	30	30	CDEC	
N/C(=N\OC(=O)c1c(F)cccc1F)c1ccccn1	4322720	FDSZCYSVMBDBQV-UHFFFAOYSA-N	277.230	1.837	30	30	CDEC	
C=CCn1c(=O)c2ccccc2n2nnc(C(=O)OCC)c12	159238	BFQYATVXJGBBLE-UHFFFAOYSA-N	298.302	1.407	30	30	CDEC	
COc1cccc(B2OC(C)(C)C(C)(C)O2)c1C=O	206186714	VOBLEWJMRHIJCC-UHFFFAOYSA-N	262.114	1.807	30	30	CDEC	
CC1(C)OB(c2cnc3[nH]cc(C#N)c3c2)OC1(C)C	223363246	OJPYAFKTIFEVEH-UHFFFAOYSA-N	269.113	1.734	30	30	CDEC	
C#CCOC(=O)Nc1ccc(OCCOC)nc1	4335908	SVZREYBMRGRNOU-UHFFFAOYSA-N	250.254	1.289	30	30	CDEC	
COCCC/N=C(/S)N/N=C/c1ccc(O)cc1O	13657718	HVCMVKMQNUMIJL-RIYZIHGNSA-N	283.353	1.344	30	30	CDEC	
N#C[C@@H](CO)Cc1cc([N+](=O)[O-])ccc1N1CCCC1	4336211	SMBDGASUWGZVPP-NSHDSACASA-N	275.308	1.870	30	30	CDEC	
CC1=CC(=O)C[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@@H]12	96023846	PASWZWOWOOCKAU-GLQYFDAESA-N	262.305	1.884	30	30	CDEC	biogenic
COC(=O)/C(C(C)=O)=C(/N)c1ccccc1Cl	100240570	MHEGWFDLRWCDCI-ZHACJKMWSA-N	253.685	1.772	30	30	CDEC	
c1cc(OC[C@@H]2CO2)c(OC[C@H]2CO2)c(OC[C@H]2CO2)c1	100211002	CAXSADPQQPXXTP-GRYCIOLGSA-N	294.303	1.019	30	30	CDEC	
COC(=O)[C@H](CSCCC#N)NC(=O)OC(C)(C)C	21990105	YYTPYIWJXNYWGM-VIFPVBQESA-N	288.369	1.700	30	30	CDEC	
OCc1ccc(C#CI)cc1	238856580	WIMFLHFWKKSMIN-UHFFFAOYSA-N	258.058	1.923	30	30	CDEC	
CC1=NN(C2=NCCS2)C(=O)C1=NNc1ccccc1	254797474	FFISKORZNOUWTB-UHFFFAOYSA-N	287.348	1.775	30	30	CDEC	
CN1CCC[C@@]2(CCc3cc(C(=O)NO)ccc3C2)C1=O	585164231	ZEUBGTOYFVMHLA-INIZCTEOSA-N	288.347	1.533	30	30	CDEC	
COCCn1cc([C@@H]2[C@@H](C#N)CC(=O)N2C(C)(C)C)cn1	407975920	YCTOUYHLELRDAP-RISCZKNCSA-N	290.367	1.741	30	30	CDEC	
COC(=O)c1scc(C#N)c1NN=C(C#N)C#N	2148343	OEVHAKZHYPSHRU-UHFFFAOYSA-N	259.250	1.221	30	30	CDEC	
COc1cc([C@@H](C#N)N2CCOCC2)cc(OC)c1OC	19934785	BTLGYZRULSTWTI-GFCCVEGCSA-N	292.335	1.609	30	30	CDEC	
O=C(NO)c1ccc2c(c1)CC[C@@]1(CCCNC1=O)C2	585164111	HEZUGYDXJAVCEX-HNNXBMFYSA-N	274.320	1.191	30	30	CDEC	
C#C[C@]1(C)CC(=O)C=C(C)[C@@]1(O)/C=C/C(C)=C\C(=O)OC	96030250	AIBVECHZVPKHDS-XMDNWOIDSA-N	288.343	1.952	30	30	CDEC	in-vitro
C=CCn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O	154650	NEASZVINZBHIAM-UHFFFAOYSA-N	285.282	1.361	30	30	CDEC	
CN1C=C(O)OB(c2ccc(F)cc2)OC(O)=C1	2265385671	BLBHGNSDXSONNJ-UHFFFAOYSA-N	251.022	1.213	30	30	CDEC	
N#Cc1c(Cl)cccc1N1CCC(C(N)=O)CC1	141698	QXNUSGSGBYWPRC-UHFFFAOYSA-N	263.728	1.913	30	30	CDEC	
N/C(=N\O)c1cccc(CS(=O)(=O)c2ccccn2)c1	5987621	BYFZDEYKHBAJDR-UHFFFAOYSA-N	291.332	1.150	30	30	CDEC	
Cc1cc(Cl)cc2c1N(C)C(=O)C2=NNC(N)=S	1082839062	PIABUXRXHLBYTL-UHFFFAOYSA-N	282.756	1.162	30	30	CDEC	
COC(=O)/C(C(C)=O)=C(\N)c1c(F)cccc1Cl	100240575	OOBKELQIAKRBSW-LUAWRHEFSA-N	271.675	1.911	30	30	CDEC	
C=CCOc1ccc(N(CC(=O)N(C)C)C(C)=O)cc1	2009230	OTIFGIOJEKLAEI-UHFFFAOYSA-N	276.336	1.693	30	30	CDEC	
C=CC[C@]1([C@@H](C)C#CCC)C(=O)NC(=S)N=C1O	1853647	ZGYJMOZAMSVQBT-VIFPVBQESA-N	264.350	1.970	30	30	CDEC	
C1CC2(COC([C@@H]3CC[C@@H]4O[C@@H]4C3)OC2)C[C@@H]2O[C@@H]12	238809347	QHOMCUUGNPEUCT-JSPGJFMUSA-N	266.337	1.865	30	30	CDEC	
Cn1ncc2c(N/N=C/c3ccc(C#N)cc3)ncnc21	4324152	KULCKGXXWUJPCV-CNHKJKLMSA-N	277.291	1.681	30	30	CDEC	
CCOC(=O)[C@@H]([C@@H](NC(C)=O)c1ccccc1)[N+](=O)[O-]	2148841	BJNGKXTUASGVCO-NWDGAFQWSA-N	280.280	1.072	30	30	CDEC	
CC(C)(C)OC(=O)N1C[C@H]2[C@H]3O[C@@H]([C@@H]4O[C@H]43)[C@H]2C1	306976436	NQMDWNZSIUDGNW-AKKLPLMASA-N	253.298	1.018	30	30	CDEC	
N#Cc1nccnc1N1CCN(C(=O)c2ccccc2)CC1	170737	JMOSQJICFZFDIY-UHFFFAOYSA-N	293.330	1.311	30	30	CDEC	
O=C(O)CCCC(=NNc1ccccc1)C(=O)O	263608612	UDMZGDSDLZISIR-UHFFFAOYSA-N	250.254	1.794	30	30	CDEC	
COC(=O)C(=NNc1ccc(OC)cc1)C(C)=O	254877125	DFVOTEBCUNOYQG-UHFFFAOYSA-N	250.254	1.225	30	30	CDEC	
CC1(C)OB(c2ccc([C@@H]3CC(=O)N3)cc2)OC1(C)C	2265385135	GLPXTUADPPXOPG-LBPRGKRZSA-N	273.141	1.547	30	30	CDEC	
CN(Cc1cn2ccccc2c1C#N)[C@@H]1CCCNC1	110930512	KJDKCLQACGYKAC-CQSZACIVSA-N	268.364	1.995	30	30	CDEC	
O=C(CO[C@@H]1C/C=C/CCCC1)ON1C(=O)CCC1=O	2265352353	SCKFSOWKJWBVBK-JRBALWBOSA-N	281.308	1.499	30	30	CDEC	
Cc1cc(=O)[nH]c(/N=C(/N)Nc2ccc(F)cc2F)n1	18057637	VMQSTBHKLHMKAV-UHFFFAOYSA-N	279.250	1.415	30	30	CDEC	
c1cc(C[C@@H]2CO2)c(OC[C@H]2CO2)c(C[C@@H]2CO2)c1	95793404	PPEASEWKOGNDKZ-MGPQQGTHSA-N	262.305	1.347	30	30	CDEC	
C=CC/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2)S1	3119398	ISTHHJMECKJENY-LLVKDONJSA-N	289.360	1.789	30	30	CDEC	
CC(C)c1ccc(N/N=C2/C(=O)NC(=O)N=C2O)cc1	3161659	WGUDBOHZUPVJOF-UHFFFAOYSA-N	274.280	1.784	30	30	CDEC	
CCCCCCCCCC(=O)NCCNCCO	111400279	VBPBYXBHSIGNEL-UHFFFAOYSA-N	258.406	1.825	30	30	CDEC	
CC1(C)OB(CNC(=O)Cc2ccccc2)OC1(C)C	702505635	LHCRQAAPHMWPCG-UHFFFAOYSA-N	275.157	1.977	30	30	CDEC	
CON=Cc1ccc(N2CCN(C)CC2)c([N+](=O)[O-])c1	254825196	SARALIBROBXNDE-UHFFFAOYSA-N	278.312	1.327	30	30	CDEC	
COc1c(Br)cnc(CC#N)c1OC	15042687	IKRNNYGGEZLQSV-UHFFFAOYSA-N	257.087	1.927	30	30	CDEC	
COc1ccc(/C=N/NC(=S)NC[C@H]2CCCO2)cc1	13658761	GICIZXIBHSOYFK-BPKVKKHESA-N	293.392	1.672	30	30	CDEC	
CC(C)(C)OC(=O)N1CC2(CC(OS(C)(=O)=O)C2)C1	146740648	PVWNPIKNKQATNC-UHFFFAOYSA-N	291.369	1.362	30	30	CDEC	
CCOC(=O)C1=C(Nc2ccc(OC)cc2)OCC1=O	170601	RDIQGAYEJVIOBO-UHFFFAOYSA-N	277.276	1.481	30	30	CDEC	
C=C(C)[C@@H](O)Cc1c(O)c(OC)cc2ccc(=O)oc12	13404299	YVVXRQLPQMLRNH-NSHDSACASA-N	276.288	1.987	30	30	CDEC	
N#Cc1ccc(N2CCN(C(=O)c3ccccc3)CC2)nc1	20230262	HSYKYKVGUSZUTD-UHFFFAOYSA-N	292.342	1.916	30	30	CDEC	
CN/C(C)=C(/C(=O)OC)C(=O)c1ccccc1F	100377660	KGYXLBVIBAWDTG-DHZHZOJOSA-N	251.257	1.675	30	30	CDEC	
NC(=S)NN=C(CC(=O)C(F)(F)F)C(F)(F)F	254824410	DDCRDTTVMHRJFL-UHFFFAOYSA-N	281.181	1.259	30	30	CDEC	
C#Cc1cc(Br)cc(OCC(=O)OC)c1	2265384977	MNVJIAWXWBWDQO-UHFFFAOYSA-N	269.094	1.982	30	30	CDEC	
CN1C(=O)Cc2cccc(B3OC(C)(C)C(C)(C)O3)c21	205046634	VGRAYGOKZUXQBI-UHFFFAOYSA-N	273.141	1.505	30	30	CDEC	
N#CCC(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2	85460	KFASMUXDSGGBAM-UHFFFAOYSA-N	261.325	1.695	30	30	CDEC	
N/C(=N\OC(=O)C1CC1)c1ccc([N+](=O)[O-])s1	15924371	CEJODUSTANURLG-UHFFFAOYSA-N	255.255	1.230	30	30	CDEC	
COC(=O)c1sccc1N/N=C(/C#N)C(=O)C1CC1	125821	CWPIDADVCNROGQ-DHDCSXOGSA-N	277.305	1.805	30	30	CDEC	
C=[N+]([O-])c1cc([N+](=O)[O-])c(F)cc1N1CCN(C)CC1	44069519	IDDKUHJMDBJTLV-UHFFFAOYSA-N	282.275	1.328	30	30	CDEC	
N#C[C@@H]1C(=O)NC(=O)[C@@H](C#N)C12C1CC3CC(C1)CC2C3	95884062	FLTLJEIOJAIIQJ-HKZOFORKSA-N	283.331	1.365	30	30	CDEC	
Cc1ccc(S(=O)(=O)OC[C@H]2CC[C@H](O)CO2)cc1	141375912	JWNHPVSTASLHJH-NWDGAFQWSA-N	286.349	1.240	30	30	CDEC	
Cn1nc(-c2ccccc2)c(C#N)c1S(C)(=O)=O	125251	UGTHIMBLNWUNSC-UHFFFAOYSA-N	261.306	1.362	30	30	CDEC	
O=C(CO[C@H]1C/C=C/CCCC1)ON1C(=O)CCC1=O	2265352352	SCKFSOWKJWBVBK-FWEMWIAWSA-N	281.308	1.499	30	30	CDEC	
C#CCOC[C@H](COCCCCCC)OC(N)=O	3634483	XEAFYZGGCNRVDC-GFCCVEGCSA-N	257.330	1.697	30	30	CDEC	
CN(C)C=NC(=O)NOCc1ccc([N+](=O)[O-])cc1	254482598	SMSLMAKVSYCJJX-UHFFFAOYSA-N	266.257	1.326	30	30	CDEC	
O=C(O)C(=NNc1ccc(F)cc1F)C(=O)C(F)(F)F	254584049	ZDNWWTAMRIFTDU-UHFFFAOYSA-N	296.151	1.949	30	30	CDEC	
CCOC(=O)[C@@H]([C@H](NC(C)=O)c1ccccc1)[N+](=O)[O-]	2148839	BJNGKXTUASGVCO-VXGBXAGGSA-N	280.280	1.072	30	30	CDEC	
O=C(C=CN1CCC2(CC1)OCCO2)C(F)(F)F	2265233842	BOZIOYZXXDNBGS-UHFFFAOYSA-N	265.231	1.470	30	30	CDEC	
CC(C)(C)c1oncc1C(=O)O/N=C(/N)c1ccccn1	12369134	BKTLTQUASVNYQU-UHFFFAOYSA-N	288.307	1.844	30	30	CDEC	
CCOC(=O)COc1c(C=NOC)cccc1OC	254762170	ANGQLRWHNQRAAU-UHFFFAOYSA-N	267.281	1.617	30	30	CDEC	
O=S(=O)(O)Oc1ccc(OC[C@H]2CO2)c2ccccc12	22065935	XZOZJLLNIBNAHK-SECBINFHSA-N	296.300	1.799	30	30	CDEC	in-vitro
S=C(N/N=C/c1ccccn1)N[C@@H]1C[C@H]2C=C[C@H]1C2	100088261	FDGNWURDHJXDAX-ANPYOYFSSA-N	272.377	1.844	30	30	CDEC	
Cc1ccc(S(=O)(=O)OC[C@@H]2CC[C@H](O)CO2)cc1	141375715	JWNHPVSTASLHJH-RYUDHWBXSA-N	286.349	1.240	30	30	CDEC	
CN(C)C=Nc1nc2nccc(-c3ccncc3)n2n1	254877491	COSTTZMKAXSVJK-UHFFFAOYSA-N	267.296	1.408	30	30	CDEC	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C[C@@H](O)[C@H](O)[C@@]3(C)C[C@H]12	33902370	ZFCRHGITKWEXDY-PYIPDKOLSA-N	266.337	1.262	30	30	CDEC	
Cc1[nH]n(CCC#N)c(=N)c1I	685967256	HCBPRNUZDUJMBN-UHFFFAOYSA-N	276.081	1.122	30	30	CDEC	
CC1(C)OB(c2c(F)cc(CO)cc2F)OC1(C)C	725327096	ZRNZERJNIVAWBD-UHFFFAOYSA-N	270.084	1.756	30	30	CDEC	
C[C@H]1CC(=O)[C@](C)([N+]2(C)CCCCC2)C[N+]1(C)C	2034549	QSIWBFWQWCYEQE-DZGCQCFKSA-N	254.418	1.813	30	30	CDEC	
S=C(N/N=C/c1cccnc1)N[C@H]1C[C@H]2C=C[C@H]1C2	100241676	FGYUVYMXGWYTFS-CJFFUSRVSA-N	272.377	1.844	30	30	CDEC	
CO[C@@H]1C/C(=N/O)[C@@H]2O[C@@H](c3ccccc3)OC[C@@H]2O1	100737686	ZVPSUEFQWUNIMY-UAIUJHAVSA-N	279.292	1.692	30	30	CDEC	
Cc1cc(O)n(CCc2ccccc2)c(=O)c1C#N	100615057	KNJDFOJTZWZPLC-UHFFFAOYSA-N	254.289	1.977	30	30	CDEC	
CCO[P@@](=O)(CCC#N)OCCOC(N)=O	5861619	GNWOSSPXKVFSFR-INIZCTEOSA-N	250.191	1.242	30	30	CDEC	
CC(=O)/N=C1/SCCN1CC(=O)c1ccccc1	103843689	KSMULDOXJNPNBD-BUHFOSPRSA-N	262.334	1.821	30	30	CDEC	
C[C@H](C#N)[C@](O)(Cn1cncn1)c1cc(F)ccc1F	116793882	SYSUFNUKZJVPBI-NOZJJQNGSA-N	278.262	1.604	30	30	CDEC	
CC(C)(C)OC(=O)N1CCCC[C@H]1COS(C)(=O)=O	115459274	ZHIODWGOZVHPDS-JTQLQIEISA-N	293.385	1.752	30	30	CDEC	
C=C1C(=O)O[C@@H]2/C=C(\C)C[C@@H](O)/C=C(\C)C[C@@H](O)[C@@H]12	100067281	FGJATCOCAOQTBA-FLEJZSRNSA-N	264.321	1.492	30	30	CDEC	
CCOC(=O)C1(C(=O)OCC)CCC(=NO)CC1	136629	RDPFYDQVESELGV-UHFFFAOYSA-N	257.286	1.503	30	30	CDEC	
C=C1C(=O)O[C@H]2C/C(C)=C/C[C@@H](O)/C(C)=C/[C@@H](O)[C@H]12	4098033	OFUAVIXDDSZNME-BRWWALNOSA-N	264.321	1.492	30	30	CDEC	biogenic,in-vitro
COCCNc1cc(C)c(C#N)c(NCCOC)n1	117769935	PZPNAFLQWAIPPG-UHFFFAOYSA-N	264.329	1.378	30	30	CDEC	
N#Cc1cc(I)cc(C(=O)O)c1	95764480	UECGTPRCZIRIFM-UHFFFAOYSA-N	273.029	1.861	30	30	CDEC	
N#CCn1nc(Br)cc1Br	129270025	OBHFUGAWERFDDJ-UHFFFAOYSA-N	264.908	1.932	30	30	CDEC	
CC(C)(C)OC(=O)N1CC(C)(C)[C@H]1COS(C)(=O)=O	950757182	FDLXHNACSTVXIA-SECBINFHSA-N	293.385	1.608	30	30	CDEC	
COCCCNC(=S)N/N=C/c1ccc(OC)cc1	13656693	PMGBMWVJVLRWNK-XNTDXEJSSA-N	281.381	1.530	30	30	CDEC	
N#CCCN1C(=O)C2(OCCO2)[C@@H]2CCCC[C@H]21	4336202	CTOGPIVFCDIABB-GHMZBOCLSA-N	250.298	1.044	30	30	CDEC	
C=CCC1(CC(=C)Br)C(=O)NC(=O)NC1=O	5157896	DYODAJAEQDVYFX-UHFFFAOYSA-N	287.113	1.214	30	30	CDEC	in-man
O=C(O)CN1C(=O)[C@H](CS)CCCc2ccccc21	5139027	FPTWLWWJSWADQC-NSHDSACASA-N	279.361	1.987	30	30	CDEC	
CC(C)(C)OC(=O)N1C[C@@H]2[C@H](C1)[C@H]1O[C@H]2[C@H]2O[C@@H]12	306976441	NQMDWNZSIUDGNW-ZFIOGYDESA-N	253.298	1.018	30	30	CDEC	
CC(C)(C)NC(=S)N/N=C/c1ccc(O)c(O)c1	166548	VUWNBECPHVVTMG-NTUHNPAUSA-N	267.354	1.694	30	30	CDEC	
CC1(C)OB(c2cnc3c(c2)C(=O)CC3)OC1(C)C	307282646	IUORAGXFCTVJCZ-UHFFFAOYSA-N	259.114	1.510	30	30	CDEC	
N#Cc1cc(Br)ccc1CS(N)(=O)=O	306420201	XASIZNAJRDISJQ-UHFFFAOYSA-N	275.127	1.109	30	30	CDEC	
COC(=O)c1cc(/C=N/NC(=S)NC(C)(C)C)cn1C	112840	RTNCXYQIVGGTCW-VGOFMYFVSA-N	296.396	1.408	30	30	CDEC	
CN1CCC/C1=N\n1c(C#N)nc2ccccc2c1=O	101114826	OZXPLVWAYMEADD-SFQUDFHCSA-N	267.292	1.155	30	30	CDEC	
CN1Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2CC1=O	2265383630	GVXWHUJQNFXYMT-UHFFFAOYSA-N	287.168	1.500	30	30	CDEC	
N#Cc1c(F)cccc1NC(=O)c1nccnc1C(=O)O	156336	JXWVAPAQALCAKX-UHFFFAOYSA-N	286.222	1.438	30	30	CDEC	
CC1=CC(=O)C(CCCC2=CC(=O)C=CC2=O)=CC1=O	87251	BULRZBNBKOWTDS-UHFFFAOYSA-N	270.284	1.816	30	30	CDEC	
CC1(C)OB(C2=CCCN(S(C)(=O)=O)C2)OC1(C)C	725543793	XEMOQYJJCTVLHA-UHFFFAOYSA-N	287.190	1.210	30	30	CDEC	
N/C(CCS(=O)(=O)c1ccc(Cl)cc1)=N\O	4389467	GNTWPFWUIVUZGL-UHFFFAOYSA-N	262.718	1.250	30	30	CDEC	
NS(=O)(=O)C(F)(F)C(F)(F)OC(F)(F)C(F)F	100398963	BXNBERKHNCFFGQ-UHFFFAOYSA-N	297.123	1.335	30	30	CDEC	
CN(C)C=CC(=O)c1c(O)nc2ccccc2c1O	2265276924	VDVQPDYQGAAZJT-UHFFFAOYSA-N	258.277	1.904	30	30	CDEC	
COc1ccc(C(=O)c2c[nH]c(C(=O)N=CN(C)C)c2)cc1	254376393	VLXNOLFGYJITLZ-UHFFFAOYSA-N	299.330	1.984	30	30	CDEC	
COc1cc2c(c(OC)c1OC)C(=O)/C(=C/N(C)C)C2	109887	SZLYAFRGCUFFIR-CSKARUKUSA-N	277.320	1.897	30	30	CDEC	
CC1(C)OB([C@H]2CC(=O)[C@]23CCOC3)OC1(C)C	2265385296	FGJQHBIEQLFFOG-ZANVPECISA-N	252.119	1.828	30	30	CDEC	
CC#C[C@@](O)(C(=O)OC1CCN(C)CC1)C1CCC1	2020295	PZDXBHWCDGXMDK-HNNXBMFYSA-N	265.353	1.178	30	30	CDEC	
C=C1C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@@H]3[C@@](C)(O)CC[C@@H]12	13325317	ZHDDWGCKBPKENN-UWSPEPLBSA-N	264.321	1.326	30	30	CDEC	
CCOC(=O)[C@H](C=O)N(C=O)[C@H](C)c1ccc(F)cc1	38636788	BFUFOHMVMTXWGL-MFKMUULPSA-N	281.283	1.476	30	30	CDEC	
CC(C)(C)OC(=O)N1CCC[C@H](C/C(N)=N\O)C1	57218619	JCKXVRWKUAWHIK-SECBINFHSA-N	257.334	1.770	30	30	CDEC	in-vitro
CCOC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)[N+](=O)[O-]	4709982	NFBZDSNHBGQYBK-JXMROGBWSA-N	266.209	1.776	30	30	CDEC	
COc1cc2[nH]ncc2cc1B1OC(C)(C)C(C)(C)O1	209812672	MSPPJQVYOORZKS-UHFFFAOYSA-N	274.129	1.871	30	30	CDEC	
CCCc1cnc(N2CCN(/C(S)=N\C)CC2)nc1	13656594	ZNZYIZYPUAHJKT-UHFFFAOYSA-N	279.413	1.467	30	30	CDEC	
COC(=O)/C(=N\S(=O)(=O)c1ccccc1)C(F)(F)F	2548155	XFMFKEQBIQSLOX-RIYZIHGNSA-N	295.238	1.552	30	30	CDEC	
CCCCCCCCOC(=O)c1cc(=O)[nH]c(=O)[nH]1	103829654	JVCVWBZTXWYZSC-UHFFFAOYSA-N	268.313	1.581	30	30	CDEC	
COc1ccc(B2OC(C)(C)C(C)(C)O2)c(F)n1	307325459	SSKNRUNOVYHKCO-UHFFFAOYSA-N	253.082	1.529	30	30	CDEC	
CS(=O)(=O)OC[C@H]1CN(c2cccc(F)c2)C(=O)O1	39351812	MSMCRHMUBYTUJP-SNVBAGLBSA-N	289.284	1.127	30	30	CDEC	
CC(=O)[C@@](C)(O)COS(=O)(=O)c1ccc(C)cc1	3128935	WIPXEFAPPOPYJX-LBPRGKRZSA-N	272.322	1.040	30	30	CDEC	
C=C1C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@@H]3[C@](C)(O)CC[C@@H]12	257765132	ZHDDWGCKBPKENN-BPJKLTAVSA-N	264.321	1.326	30	30	CDEC	
CC[C@]12O[C@H]1[C@@]1(COC(C)(C)O1)[C@H]1OC(C)(C)O[C@H]1C2=O	2265351725	JJFUGFHRRCLJQM-IYTZEYEFSA-N	298.335	1.159	30	30	CDEC	
C=CC(=O)c1c(CC(=O)OC)ccc(OC)c1O	32231745	QDAPOVSCUBDHEH-UHFFFAOYSA-N	250.250	1.485	30	30	CDEC	
COc1ccc(NC(=O)/C(=N/O)C(C)=O)c(OC)c1	103838846	GTUIRIMFOZGLGH-SDNWHVSQSA-N	266.253	1.062	30	30	CDEC	
Cc1nc2cc(B3OC(C)(C)C(C)(C)O3)cnc2n1C	201901976	XNLRMSASCRAZPV-UHFFFAOYSA-N	273.145	1.576	30	30	CDEC	
COc1c(O)cc(B2OC(C)(C)C(C)(C)O2)cc1F	2265383575	BTUAQMJBYXXZHS-UHFFFAOYSA-N	268.093	1.839	30	30	CDEC	
CON=Cc1cccn1-c1nccc(N(C)C)c1C#N	254875912	GFCIJDGYAYUZMD-UHFFFAOYSA-N	269.308	1.790	30	30	CDEC	
CCOC(=O)/C(C#N)=N/Nc1cc(-c2ccccc2)n[nH]1	165321	NXHYXZLHJLIWMK-SFQUDFHCSA-N	283.291	1.931	30	30	CDEC	
CN(C)C=Nn1c(-c2ccccn2)nnc1-c1ccccn1	254758149	DSHGYPZMUJPLBX-UHFFFAOYSA-N	293.334	1.755	30	30	CDEC	
Cc1ccc(-c2[nH]nc(S(C)(=O)=O)c2C#N)cc1	15919741	AASKSINDPUDCOG-UHFFFAOYSA-N	261.306	1.660	30	30	CDEC	
Cc1nc(NCCN)c(C#N)cc1-c1ccncc1	34205310	WHUMBSYSOTVRDA-UHFFFAOYSA-N	253.309	1.694	30	30	CDEC	
O=C1CSC(=Nn2cnnc2)N1c1ccccc1	254406240	UHNUBJCDTQZKAY-UHFFFAOYSA-N	259.294	1.177	30	30	CDEC	
O=C(CCCCC(=O)OCCS)OCCS	5178504	SDBQMGGFXXVCCV-UHFFFAOYSA-N	266.384	1.493	30	30	CDEC	
c1cc(OC[C@@H]2CO2)c(OC[C@@H]2CO2)c(OC[C@@H]2CO2)c1	100210995	CAXSADPQQPXXTP-SRVKXCTJSA-N	294.303	1.019	30	30	CDEC	
CS(=O)(=O)O[C@H]1CCO[C@@H](c2ccncc2)C1	299805210	CRVIFIQUWFKOQI-WDEREUQCSA-N	257.311	1.278	30	30	CDEC	
N/C(CSc1ccc(C(F)(F)F)cn1)=N\O	8536190	UJOODZVKQSYBQC-UHFFFAOYSA-N	251.233	1.939	30	30	CDEC	
CC(C)(C)OC(=O)N1CCC[C@H]1COS(C)(=O)=O	34125392	HNCVRGCNKZVUSU-VIFPVBQESA-N	279.358	1.362	30	30	CDEC	
C=C1[C@H]2C[C@H]2[C@@]2(C)[C@H]1CC1=C(C)C(=O)O[C@@]1(O)[C@H]2O	238750954	LJLXBYGPGVKTBK-NRLMIDHWSA-N	262.305	1.141	30	30	CDEC	
N/C(=N\OC(=O)c1ccc(Cl)cc1)c1cnccn1	4351250	FOVGVMZNRSCFFT-UHFFFAOYSA-N	276.683	1.607	30	30	CDEC	
CC(C)NS(=O)(=O)c1cc(C#N)ccc1Cl	95883757	GWFJKJOTDJIJQA-UHFFFAOYSA-N	258.730	1.898	30	30	CDEC	
C#CCSc1nnnn1-c1ccc(OCC)cc1	2152440	FNCLBFNYSMYSEL-UHFFFAOYSA-N	260.322	1.786	30	30	CDEC	
CC(C)(C)OC(=O)NC1(/C(N)=N\O)CCCCC1	48687025	LZIJNUIXXMZBED-UHFFFAOYSA-N	257.334	1.960	30	30	CDEC	
COc1cc(/C=N/N=C2/NC(=O)CS2)cc(OC)c1	1046129	RDROCNBGIHRMRC-AWNIVKPZSA-N	279.321	1.257	30	30	CDEC	
COc1cc(/C=N\n2cn[nH]c2=S)cc(OC)c1OC	3102112	MSSOUWSISDFBKD-NSIKDUERSA-N	294.336	1.849	30	30	CDEC	
CCOC(=O)c1ccc(-n2ncc(C#N)c2N)cc1	110985	KQKSJDYNTSKZKO-UHFFFAOYSA-N	256.265	1.503	30	30	CDEC	
C=C(C)C(=O)OCC[N+](C)(C)CCN(CC)CC	33605160	VNWWERZQAQVPQO-UHFFFAOYSA-N	257.398	1.524	30	30	CDEC	
O=C1NC(=NO)SC1=Cc1ccc2c(c1)OCO2	2265270085	PEVLJHABSBSAHS-UHFFFAOYSA-N	264.262	1.364	30	30	CDEC	
CCOC(=O)c1nn(-c2ccccc2)cc1C=NO	254848004	DRGVSDRFDDWPSJ-UHFFFAOYSA-N	259.265	1.857	30	30	CDEC	
CO[C@@H]1C/C(=N/O)[C@@H]2O[C@H](c3ccccc3)OC[C@@H]2O1	72099141	ZVPSUEFQWUNIMY-JJPSAPSSSA-N	279.292	1.692	30	30	CDEC	
C=C1C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@@H]3[C@](C)(O)CC[C@H]12	257765134	ZHDDWGCKBPKENN-WORPLKMKSA-N	264.321	1.326	30	30	CDEC	
O=C1C=CC=CC1=CNCCNC=C1C=CC=CC1=O	2265369629	RQHVNNWVDLRULK-UHFFFAOYSA-N	268.316	1.324	30	30	CDEC	
CC(C)(C)OC(=O)N1CCC(C)(/C(N)=N/O)CC1	226335589	YQEGIUFPIJUWQB-UHFFFAOYSA-N	257.334	1.770	30	30	CDEC	
N#C[C@@H](CO)Cc1ccc(N2CCCC2)c([N+](=O)[O-])c1	4336207	RHELLDTZHJLMOB-LBPRGKRZSA-N	275.308	1.870	30	30	CDEC	
CC(C)(C)OC(=O)N1CCc2nc(N)c(C#N)cc2C1	725246353	UWRXOVWUDLTGGI-UHFFFAOYSA-N	274.324	1.829	30	30	CDEC	
COC(=O)CNC(=O)C(C)(C)Oc1ccc(C#N)cc1	2146176	UIWJBKWKRPABGC-UHFFFAOYSA-N	276.292	1.005	30	30	CDEC	
Cc1ccc(S(=O)(=O)OC[C@H](O)CNC(C)C)cc1	38634817	JKDBIWMKHJPVEV-GFCCVEGCSA-N	287.381	1.059	30	30	CDEC	
C[C@@H]1N=C(SCC#N)N2[C@H](C)N=C(SCC#N)N12	4322553	UWGVBIYGNLFACC-HTQZYQBOSA-N	280.382	1.450	30	30	CDEC	
N#Cc1ccc(S(=O)(=O)Oc2cccnc2)cc1	6500247	FTAVTTWNGXWQKU-UHFFFAOYSA-N	260.274	1.721	30	30	CDEC	
C=C[C@@H](O)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C	34459273	RBLCLVKAXXFKNX-VHSXEESVSA-N	257.330	1.905	30	30	CDEC	
Cc1cc(=O)n(Cc2ccc(F)cc2)c(N=CN(C)C)n1	254291684	NXSWNEHCSQVHHW-UHFFFAOYSA-N	288.326	1.961	30	30	CDEC	
C=CCNC(=S)NN=C1C(=O)N(C)c2ccccc21	254908239	QOHDCARYRHEBKC-UHFFFAOYSA-N	274.349	1.017	30	30	CDEC	
C(=N/Nc1c2c(nc3ncnn13)CCC2)\c1cccnc1	4334686	JQYYHDZIYIPTDM-CAOOACKPSA-N	279.307	1.454	30	30	CDEC	
CS(=O)(=O)OCC(F)(F)c1ccc(F)cc1	675050586	ZEAQWMVNDWFDES-UHFFFAOYSA-N	254.229	1.894	30	30	CDEC	
O=C(OC[C@@H]1CO1)c1ccc(OC[C@H]2CO2)cc1	3080847	WTLNIWWRURSHGY-RYUDHWBXSA-N	250.250	1.020	30	30	CDEC	
N#Cc1cn(-c2ccc(OC(F)(F)F)cc2)c(=O)[nH]c1=O	169588	DHZLCBZTYITBGE-UHFFFAOYSA-N	297.192	1.296	30	30	CDEC	
CS/C(=N\S(=O)(=O)c1ccc(C)cc1)N(C)C	4301049	PHWWQOSFHZNSJS-QXMHVHEDSA-N	272.395	1.964	30	30	CDEC	
N/C(CS(=O)(=O)Cc1cccc(C(F)(F)F)c1)=N\O	4394436	FCRPJEFTZOATKI-UHFFFAOYSA-N	296.270	1.367	30	30	CDEC	
CCOC(=O)[C@@H]1C[C@H]2O[C@H]2[C@@H]1NC(=O)OC(C)(C)C	32099082	BVJJICVWJDHURF-ZYUZMQFOSA-N	271.313	1.230	30	30	CDEC	
CCOC(=O)c1ccc(S(=O)(=O)OCC)cc1	199998883	WWJWYSLUTFZDIO-UHFFFAOYSA-N	258.295	1.589	30	30	CDEC	
CN(C)C=CC(=O)C(=O)Nc1ccc(Cl)cc1	2265278792	KTCBMOIPHOTSNX-UHFFFAOYSA-N	252.701	1.923	30	30	CDEC	
CC(=NO)c1noc(C)c1C(=O)Nc1nccs1	254871234	UCDGOPSUJOIWIC-UHFFFAOYSA-N	266.282	1.890	30	30	CDEC	
COc1ccc(-n2ncc(C#N)c2N=CN(C)C)cc1	254493573	VWQPQCQGKQXEIL-UHFFFAOYSA-N	269.308	1.974	30	30	CDEC	
COCOc1cnc(OC)cc1B1OC(C)(C)C(C)(C)O1	2265383626	GGYQJOWUWHSTDE-UHFFFAOYSA-N	295.144	1.372	30	30	CDEC	
CCOC(=O)[C@H](C#N)c1cc(F)ccc1[N+](=O)[O-]	128573884	OCSBQHCEGUHETN-SECBINFHSA-N	252.201	1.904	30	30	CDEC	
CC1(C)OB(c2ccnn2CC(F)(F)F)OC1(C)C	206064242	NQDFVZSPVNTZAU-UHFFFAOYSA-N	276.067	1.745	30	30	CDEC	
O=C(O)CN1C(=O)[C@@H](CS)CCCc2ccccc21	5139026	FPTWLWWJSWADQC-LLVKDONJSA-N	279.361	1.987	30	30	CDEC	
N#Cc1nccnc1N1CCN(Cc2ccccc2)CC1	54379044	SPGSUUWAJOORMN-UHFFFAOYSA-N	279.347	1.670	30	30	CDEC	
O=C(OC[C@H]1CO1)c1ccc(OC[C@H]2CO2)cc1	3080845	WTLNIWWRURSHGY-NWDGAFQWSA-N	250.250	1.020	30	30	CDEC	
C=C(C)C(=O)NC1=NN(c2ccccc2)C(=O)[C@H]1C	100050803	USZJJZWWWUQAIC-JTQLQIEISA-N	257.293	1.675	30	30	CDEC	
C=C1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@@H]1[C@@H](O)C[C@@]2(C)O	4098103	RBLYUGWIFLXCPD-VZGVWICMSA-N	264.321	1.182	30	30	CDEC	biogenic,in-vitro
CCOC(=O)c1nc(C)sc1C(=O)/C=C/N(C)C	123753	WTTQLGZCCWIESX-VOTSOKGWSA-N	268.338	1.886	30	30	CDEC	
COCCc1ccc(B2OC(C)(C)C(C)(C)O2)cn1	201056381	DKWQLEWPYQAHRA-UHFFFAOYSA-N	263.146	1.570	30	30	CDEC	
C[C@@H](COC(=O)[C@H]1CC2CC[N+]1(C)CC2)[N+](C)(C)C	5735184	RBRODONAZYQAJP-XCCIUEIHSA-N	270.417	1.253	30	30	CDEC	
CC(C)(O)C(C)(C)OB(O)c1ccc(C#N)cc1Cl	2265356054	AWPGAWIMQVMJSY-UHFFFAOYSA-N	281.548	1.465	30	30	CDEC	
COc1cccc(N2CCN(CCS)CC2)c1	94578787	GPMWAGSYJKMDEG-UHFFFAOYSA-N	252.383	1.747	30	30	CDEC	
N#C[C@@H](Cc1ccsc1)c1nc(N)nc(O)c1[N+](=O)[O-]	34496843	KZCXUJYOMDAJJN-SSDOTTSWSA-N	291.292	1.584	30	30	CDEC	
C=CCOC[C@@]1(C(=O)O)CCN(C(=O)OC(C)(C)C)C1	707288020	LFGVPASIMFBWTH-CQSZACIVSA-N	285.340	1.901	30	30	CDEC	
CC(=O)Nc1cc(N=C2C=CC(=O)C=C2)c(N)cc1N	33985730	WMVHWNCBDKICNZ-UHFFFAOYSA-N	270.292	1.577	30	30	CDEC	
CC(C)(C)OC(=O)N[C@@H]1CC[C@H](COS(C)(=O)=O)C1	89157312	LUECKCZWUUIABD-VHSXEESVSA-N	293.385	1.656	30	30	CDEC	
CC1(C)OB(c2ccc3c(c2)OCCC3=O)OC1(C)C	306324776	LFQZVEVGKHUMFE-UHFFFAOYSA-N	274.125	1.951	30	30	CDEC	
CO/N=C(\C(=O)Sc1ccccn1)c1csc(N)n1	44712468	YUPSQTMMUIIVFP-DHDCSXOGSA-N	294.361	1.790	30	30	CDEC	
CCOC(=O)[C@@H]1C[C@@H]2O[C@@H]2[C@@H]1NC(=O)OC(C)(C)C	32099041	BVJJICVWJDHURF-RGOKHQFPSA-N	271.313	1.230	30	30	CDEC	
CC1(C)OB(c2cc3c(cc2F)CNCC3)OC1(C)C	958678879	HIORSYOJFJDORC-UHFFFAOYSA-N	277.148	1.771	30	30	CDEC	
CON=C(CN1CCOCC1)c1ccc(F)cc1	725325513	MEDWAZLUMXUIRI-UHFFFAOYSA-N	252.289	1.508	30	30	CDEC	
COC(=O)c1cnc(C)c(B2OC(C)(C)C(C)(C)O2)c1	307495112	FMMDMMXZOWEDLB-UHFFFAOYSA-N	277.129	1.476	30	30	CDEC	
CC(C)(C)OC(=O)N1CCC[C@](C#N)(C(=O)O)C1	95932390	OYURTYFDXULIBT-GFCCVEGCSA-N	254.286	1.612	30	30	CDEC	
C=CCNC(=O)Cc1cc(OC)c(OC)c(OC)c1	5720170	KTUDSZMXCFWVNG-UHFFFAOYSA-N	265.309	1.557	30	30	CDEC	
CN(C)c1ccnc(-n2cccc2C=NO)c1C#N	254876763	GNYZXMKQORGAOW-UHFFFAOYSA-N	255.281	1.618	30	30	CDEC	
CN(C)/C=C/C(=O)c1nn(-c2ccc(F)cc2)ccc1=O	121505	YMISYJKNIHXOAJ-VQHVLOKHSA-N	287.294	1.630	30	30	CDEC	
O=C(ON1C(=O)CCC1=O)c1cccc(/C=C/[N+](=O)[O-])c1	111433230	QEHGLJBGZSTLIE-VOTSOKGWSA-N	290.231	1.155	30	30	CDEC	
C=CCN(CC(=O)OC)S(=O)(=O)c1ccc(C)cc1	4375873	ZEFJUTBNRVUEET-UHFFFAOYSA-N	283.349	1.345	30	30	CDEC	
CN(C)/C=C1/C(=O)c2sccc2N(C)S1(=O)=O	33384686	MYUHJPHAMMNRJW-VURMDHGXSA-N	272.351	1.113	30	30	CDEC	
C=C(C)C(=O)OCCSCCOC(=O)C(=C)C	5158215	AXXUFOMEPPBIHV-UHFFFAOYSA-N	258.339	1.958	30	30	CDEC	
C=CCOc1cccc(CCn2c(O)cc(O)nc2=O)c1	2265384757	UPACFDLGMOGMGX-UHFFFAOYSA-N	288.303	1.462	30	30	CDEC	
COC(=O)/C=C/C(=O)c1cccc(O)c1[N+](=O)[O-]	34484284	HNATUFITVBWQHT-AATRIKPKSA-N	251.194	1.212	30	30	CDEC	in-vitro
CSC(=NC#N)N1CCN(C(=NC#N)SC)CC1	254487738	JEGKNORCPCMJFZ-UHFFFAOYSA-N	282.398	1.004	30	30	CDEC	
C=CCn1c(Sc2ncc([N+](=O)[O-])s2)n[nH]c1=O	15924126	YSZAZEPYQPEATB-UHFFFAOYSA-N	285.310	1.273	30	30	CDEC	
N#C[C@H](Cc1ccsc1)c1nc(N)nc(O)c1[N+](=O)[O-]	34496842	KZCXUJYOMDAJJN-ZETCQYMHSA-N	291.292	1.584	30	30	CDEC	
CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2O[C@H]12	32106928	HQTCRHINASMQOA-WCQYUDONSA-N	264.277	1.239	30	30	CDEC	
COC(=O)C(C)(C)n1cc(B2OC(C)(C)C(C)(C)O2)cn1	201312114	YRXGPNAUFJPKRO-UHFFFAOYSA-N	294.160	1.090	30	30	CDEC	
COCOc1ccc(C#N)c(B2OC(C)(C)C(C)(C)O2)c1	2265384959	LCKHYMKLSGQPQL-UHFFFAOYSA-N	289.140	1.840	30	30	CDEC	
Fc1ccccc1NC(=S)N/N=C/c1cc[nH]n1	77274	PJJIZAOAUYWVFV-VGOFMYFVSA-N	263.301	1.869	30	30	CDEC	
CC1=NC=C(CO)/C(=C\NNc2ccc(F)cc2)C1=O	136101334	JYGCCUJNMKRHCC-NTUHNPAUSA-N	275.283	1.546	30	30	CDEC	
CCOC(=O)CCc1c(CC(=O)OCC)c[nH]c1/C=N/O	173788	YLTJAIDCLNBPHP-CXUHLZMHSA-N	296.323	1.424	30	30	CDEC	
COC(=O)c1cn2ccc(C#N)cc2c1C(=O)OC	1761137	YNTUYRCKHNFTCB-UHFFFAOYSA-N	258.233	1.384	30	30	CDEC	
N/C(=N\OC(=O)c1ccccc1)[C@H]1COc2ccccc2O1	4361925	LLCBDQOAMYSVCF-CQSZACIVSA-N	298.298	1.956	30	30	CDEC	
CCCNC(=O)O/N=C(/N)c1csc([N+](=O)[O-])c1	12340118	PHUSMCRGBXKMBL-UHFFFAOYSA-N	272.286	1.413	30	30	CDEC	
O=CC(=NNc1ccccc1)C(=O)c1ccncc1	254861064	ZZDNGTPVVJMDGJ-UHFFFAOYSA-N	253.261	1.931	30	30	CDEC	
CN(C)/C=N/c1nnc(/C=C/c2ccc([N+](=O)[O-])o2)o1	5688709	QLKWZSDBTUTCIJ-PPRDQHCASA-N	277.240	1.963	30	30	CDEC	in-vitro
CC1(C)OB([C@@H]2CC(=O)[C@@]23CCOC3)OC1(C)C	2265385293	FGJQHBIEQLFFOG-NOZJJQNGSA-N	252.119	1.828	30	30	CDEC	
COC(=O)c1sccc1Oc1nccnc1C#N	169685	UJNNPSRZSGBFOI-UHFFFAOYSA-N	261.262	1.989	30	30	CDEC	
CCOC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)n1	381102354	ZTEVPFANHRNJST-UHFFFAOYSA-N	291.156	1.866	30	30	CDEC	
C=CCCCOC[C@H](NC(=O)OC(C)(C)C)C(=O)O	91351801	NSZYYJYXHMDGJA-JTQLQIEISA-N	273.329	1.947	30	30	CDEC	
CC1(C)O[C@H]2[C@@H](C=O)O[C@H](OCc3ccccc3)[C@H]2O1	38242037	OGBMDKPBMYYRMN-RFGFWPKPSA-N	278.304	1.647	30	30	CDEC	
N#CCCN(Cc1ccccc1)C(=O)CSCC(=O)O	4325335	YZPYRUSOXMMHQD-UHFFFAOYSA-N	292.360	1.747	30	30	CDEC	
C=C1CC[C@@H]2C(=C)C(=O)O[C@@H]2/C=C(/C)[C@H](O)C[C@@H]1O	257466503	KQCHEWVHXSAJIA-CUHZOZJKSA-N	264.321	1.492	30	30	CDEC	
C=C(C)CC1(CCCCC)C(=O)NC(=O)NC1=O	1997006	PGKJUSBLYPVEGE-UHFFFAOYSA-N	252.314	1.885	30	30	CDEC	
COc1ccc(C=O)c(B2OC(C)(C)C(C)(C)O2)c1	202366231	BHVITNGNLKRLIF-UHFFFAOYSA-N	262.114	1.807	30	30	CDEC	
COC(=O)c1c(N=CN(C)C)c(C#N)c2n1CCC2	1080680511	IVAHJFPMBKHNOY-UHFFFAOYSA-N	260.297	1.314	30	30	CDEC	
CC1(C)OB(c2ccc(O[C@@H]3CCOC3)nc2)OC1(C)C	224039064	MWMBUPUWMPNKPY-GFCCVEGCSA-N	291.156	1.549	30	30	CDEC	
Cc1cc(C(=O)O)c(B2OC(C)(C)C(C)(C)O2)cn1	307192955	MROWWHPOUJWROI-UHFFFAOYSA-N	263.102	1.387	30	30	CDEC	
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CNC1	114740733	JGPYLNFYLAFBTC-UHFFFAOYSA-N	279.307	1.034	30	30	CDEC	
O=C(NCCOCCO)OC[C@H]1[C@H]2CCC#CCC[C@H]21	109328853	CHJCWYYMGAJMKQ-BTTYYORXSA-N	281.352	1.161	30	30	CDEC	
N=C(NOC(=O)c1ccc(Cl)cc1)c1cc[nH]n1	15885118	RGPLDGKUKLSUNS-UHFFFAOYSA-N	264.672	1.750	30	30	CDEC	
OCCN/C(=N\c1cccnc1)Nc1cccnc1	95787438	LHLJUVWOOHKGBE-UHFFFAOYSA-N	257.297	1.158	30	30	CDEC	
CC1(C)OB(c2ccc(OC3COC3)cc2)OC1(C)C	205420703	BWOZXCATOLMOAH-UHFFFAOYSA-N	276.141	1.763	30	30	CDEC	
CC1(C)OB(c2ccc([C@H]3CNC(=O)O3)cc2)OC1(C)C	498050782	QMQCBLAAOBIVPO-GFCCVEGCSA-N	289.140	1.767	30	30	CDEC	
CN(C)/C=N/c1c(C#N)cnn1-c1ccc([N+](=O)[O-])cc1	4300532	GUXFLUFBCYTBPG-OQLLNIDSSA-N	284.279	1.874	30	30	CDEC	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cn[nH]c1	19924853	JIIOPUCUUZDEMZ-CYBMUJFWSA-N	287.319	1.551	30	30	CDEC	
COS(=O)(=O)c1ccc2c(c1)OC(C)(C)CC2=O	4336166	BMYMHJSBCXRBAA-UHFFFAOYSA-N	270.306	1.766	30	30	CDEC	
O=C(Nc1cccnc1)C(=NO)C(=O)c1ccccc1	254300993	YGTFPZMWQMOGLG-UHFFFAOYSA-N	269.260	1.733	30	30	CDEC	
CN(C)/C=N/c1n[nH]c(Sc2ncccc2[N+](=O)[O-])n1	100250055	SKVOOPLBZWQOBW-WUXMJOGZSA-N	293.312	1.481	30	30	CDEC	
COc1cccc2cc(C(C)=NNC(N)=S)oc12	254896694	HEBZWMCYHSGLJI-UHFFFAOYSA-N	263.322	1.999	30	30	CDEC	
N#Cc1cc(F)c(S(N)(=O)=O)cc1Br	238857234	YKQADTAPVFLCCI-UHFFFAOYSA-N	279.090	1.107	30	30	CDEC	
NN=C1C(=O)N(Cc2ccccc2)c2ccccc21	255968882	DFDANTZDZZNOQD-UHFFFAOYSA-N	251.289	1.896	30	30	CDEC	
Cn1ncc2ccc(B3OC(C)(C)C(C)(C)O3)nc21	206179811	GZQJZFNKFAOVRE-UHFFFAOYSA-N	259.118	1.268	30	30	CDEC	
CC(C)(NC(=O)c1cccc(Cl)c1)/C(N)=N/O	40371110	BQPUUXXJKSWMNA-UHFFFAOYSA-N	255.705	1.595	30	30	CDEC	in-vitro
CC(=O)Nc1cccc2c1C(=O)C(Cl)=C(N)C2=O	39123899	SWSLFCXDEFPCTK-UHFFFAOYSA-N	264.668	1.433	30	30	CDEC	
C#CCSc1n[nH]c(=O)n1-c1cccc(Cl)c1	3119835	UZZFRGNHSXXZFJ-UHFFFAOYSA-N	265.725	1.939	30	30	CDEC	
CN(C)C=CC(=O)c1ccc(N2CCOCC2)cc1	2265269992	NRBSCEJIZYRBPD-UHFFFAOYSA-N	260.337	1.781	30	30	CDEC	
CCCn1c(=O)c(C#N)cn(-c2ccccc2C)c1=O	171203	ATXUDSBMVIVZTH-UHFFFAOYSA-N	269.304	1.589	30	30	CDEC	
COC(=O)C(Br)(Br)C#N	299805608	WYBGZSSOLIOTRP-UHFFFAOYSA-N	256.881	1.169	30	30	CDEC	
C=C(C)C(=O)OCCOC(=O)c1ccccc1C(=O)O	2539598	FIQBJLHOPOSODG-UHFFFAOYSA-N	278.260	1.661	30	30	CDEC	
CN(C)/C=N/NS(=O)(=O)c1ccc(Cl)c(Cl)c1	4393126	HGZXTTKZNFKMJC-WUXMJOGZSA-N	296.179	1.777	30	30	CDEC	
C1C[C@@H](C2OCC3(CC[C@@H]4O[C@@H]4C3)CO2)C[C@H]2O[C@@H]12	31333487	QHOMCUUGNPEUCT-QRROZIPMSA-N	266.337	1.865	30	30	CDEC	
O=C(O)CC/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	43763937	XIQVJSLOJWLIKA-VZUCSPMQSA-N	282.212	1.766	30	30	CDEC	
C=C1C[C@H]2C=Nc3cc(O)c(OC)cc3C(=O)N2C1	116982810	GXKVYHPROGIVCL-VIFPVBQESA-N	258.277	1.887	30	30	CDEC	
CC1=NN(C)C(=O)/C1=N\OC(=O)c1ccc(Cl)cc1	13469056	KBKDXIQXBHDJJI-GDNBJRDFSA-N	279.683	1.701	30	30	CDEC	
C[C@H]1SC(N/N=C/c2cccc([N+](=O)[O-])c2)=NC1=O	13144698	IPAPCBPGTDDAJH-LFKKQGMHSA-N	278.293	1.536	30	30	CDEC	
CC(C)c1nc(N)ncc1B1OC(C)(C)C(C)(C)O1	306738086	AGIZYRHMPLSFBQ-UHFFFAOYSA-N	263.150	1.481	30	30	CDEC	
CC1(C)OB(c2ccc([C@H]3CC(=O)N3)cc2)OC1(C)C	2265385134	GLPXTUADPPXOPG-GFCCVEGCSA-N	273.141	1.547	30	30	CDEC	
N#CCN1CCN(c2ccc(C(F)(F)F)cn2)CC1	19924685	WNVSPPGSSRINLR-UHFFFAOYSA-N	270.258	1.746	30	30	CDEC	
C=CCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12	249838175	XPFAEVOBABXHBW-JBLDHEPKSA-N	283.397	1.014	30	30	CDEC	
CC(C)(C)OC(=O)N1CCCC[C@@H]1COS(C)(=O)=O	149570438	ZHIODWGOZVHPDS-SNVBAGLBSA-N	293.385	1.752	30	30	CDEC	
CC(C)(C)OC(=O)N1C[C@H](C#N)C2(CC(C(=O)O)C2)C1	642882295	QBQFXGWCPCMRFW-XIRUVYRFSA-N	280.324	1.858	30	30	CDEC	
C1C[C@@H](C2OCC3(CC[C@H]4O[C@H]4C3)CO2)C[C@H]2O[C@@H]12	238809348	QHOMCUUGNPEUCT-YZDZBWMWSA-N	266.337	1.865	30	30	CDEC	
C[C@H]1CC(=O)[C@@](C)([N+]2(C)CCCCC2)C[N+]1(C)C	2034553	QSIWBFWQWCYEQE-ZFWWWQNUSA-N	254.418	1.813	30	30	CDEC	
CC(=O)O/N=C(\N)Cc1ccc(-c2csnn2)cc1	15924207	ZKFKIQUCYUDMPK-UHFFFAOYSA-N	276.321	1.583	30	30	CDEC	
C#CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C	142745978	WGSZXQOMIUAVQI-UHFFFAOYSA-N	283.368	1.605	30	30	CDEC	
CON=CCc1nccc2c1cnc1c(C#N)cnn12	254615664	HYIHKNPXMVAROP-UHFFFAOYSA-N	266.264	1.324	30	30	CDEC	
Cc1c(C)c(C)c(S(=O)(=O)N=C(N)N)c(C)c1C	19924768	NKZFNYNPTQTALI-UHFFFAOYSA-N	269.370	1.191	30	30	CDEC	
CS(=O)(=O)O[C@@H]1CCO[C@H](c2ccncc2)C1	299805208	CRVIFIQUWFKOQI-MNOVXSKESA-N	257.311	1.278	30	30	CDEC	
COC(=O)Nc1ccc(S(=O)(=O)/N=C(\O)OC)cc1	2039256	ZTFLDKYLDUZSMN-UHFFFAOYSA-N	288.281	1.114	30	30	CDEC	
C=CCNC(=S)NC(=O)c1csc([N+](=O)[O-])c1	4323507	HKFHUXRDGLFFRD-UHFFFAOYSA-N	271.323	1.447	30	30	CDEC	
N#Cc1ncc(F)c(I)c1F	140284790	DIZQHKYVQVHNLH-UHFFFAOYSA-N	265.988	1.836	30	30	CDEC	
C[C@H](COC(=O)[C@@H]1CC2CC[N+]1(C)CC2)[N+](C)(C)C	5751465	RBRODONAZYQAJP-ZBUZPQQSSA-N	270.417	1.253	30	30	CDEC	
CSC/C(N)=N/S(=O)(=O)c1ccc(Cl)cc1	20421166	BTJGAXRMOKKOMO-UHFFFAOYSA-N	278.786	1.749	30	30	CDEC	
C=C1CC[C@@H]2C(=C)C(=O)O[C@@H]2/C=C(/C)[C@@H](O)C[C@H]1O	13323528	KQCHEWVHXSAJIA-QXOVGXEKSA-N	264.321	1.492	30	30	CDEC	
O=C1C=CC(=NNc2ccc([N+](=O)[O-])cc2)C(O)=C1	256080857	BIFFKKLAAIGZBV-UHFFFAOYSA-N	259.221	1.944	30	30	CDEC	
Cn1ccnc1S(=O)(=O)OCC(Cl)(Cl)Cl	98088274	BRYCELMQIZGDDS-UHFFFAOYSA-N	293.559	1.496	30	30	CDEC	
CC(C)(C)OC(=O)NC12CC(COS(C)(=O)=O)(C1)C2	642815076	ZTCWKDREHJYPNY-UHFFFAOYSA-N	291.369	1.410	30	30	CDEC	
CC(C)(C)OC(=O)N1C[C@@H](C#N)C2(CC(C(=O)O)C2)C1	642882294	QBQFXGWCPCMRFW-OPASDULOSA-N	280.324	1.858	30	30	CDEC	
Cc1cc(C)n2ncc(/C(N)=N/OC(=O)NC(C)C)c2n1	4344675	XPJWTWYCDVZLCK-UHFFFAOYSA-N	290.327	1.101	30	30	CDEC	
CC(C)(C)OC(=O)N1CC(CCOS(C)(=O)=O)C1	95083019	JVIDYAXZPMXQIF-UHFFFAOYSA-N	279.358	1.220	30	30	CDEC	
N=C(N)N=C1NC(=O)C(=CC=Cc2ccccc2)S1	2265279174	ZVYISWMWZVMUPW-UHFFFAOYSA-N	272.333	1.696	30	30	CDEC	
O=S(=O)(/N=C1\NC[C@H]2CCC[C@@H]2N1)c1ccccc1	4322506	BPWQCAOUJLNERT-PWSUYJOCSA-N	279.365	1.093	30	30	CDEC	
CCOC(=O)/C(O)=C/C(=O)c1ccc(OC)cc1	4336408	OQKNJOHZGKHEPM-WQLSENKSSA-N	250.250	1.883	30	30	CDEC	
CS(=O)(=O)c1ccc(C(=O)OC2=CC(=O)CCC2)cc1	216868439	DWDRJVAOGDPYEC-UHFFFAOYSA-N	294.328	1.884	30	30	CDEC	
Cc1ccc(S(=O)(=O)OC[C@@H](O)CNC(C)C)cc1	38634820	JKDBIWMKHJPVEV-LBPRGKRZSA-N	287.381	1.059	30	30	CDEC	
Cn1cccc1C(=O)[C@H](C#N)C(=O)Nc1ccccc1	4247	KBQUAIAGRLAZGP-LBPRGKRZSA-N	267.288	1.986	30	30	CDEC	investigational
O=C1C(Cl)=C(N2CCOCC2)C1(Cl)Cl	5134278	YKTVEZMNYLQTDA-UHFFFAOYSA-N	256.516	1.526	30	30	CDEC	
C=CCNc1sc(C(=O)OC)c(N)c1C(=O)OC	4323528	HLRPCPBBDAONPC-UHFFFAOYSA-N	270.310	1.501	30	30	CDEC	
C=CCC1([C@H](C)C#CCC)C(=O)NC(=S)NC1=O	4214438	ZGYJMOZAMSVQBT-SECBINFHSA-N	264.350	1.129	30	30	CDEC	
CNC(=S)N/N=C/c1c(O)ccc2ccccc12	15227346	VBKNSDVSHKOZDD-OVCLIPMQSA-N	259.334	1.973	30	30	CDEC	
Cc1nn(-c2ccccc2)c(C)c1C=NNC(N)=S	252608547	HLFIXIJOOSCFGP-UHFFFAOYSA-N	273.365	1.656	30	30	CDEC	
c1cc(C[C@H]2CO2)c(OC[C@H]2CO2)c(C[C@@H]2CO2)c1	95793405	PPEASEWKOGNDKZ-HZSPNIEDSA-N	262.305	1.347	30	30	CDEC	
C[C@](C#N)(CCCO)N=N[C@@](C)(C#N)CCCO	254383731	IWTIJBANDVIHPX-VXGBXAGGSA-N	252.318	1.548	30	30	CDEC	
COc1ccccc1CCn1cc(C#N)c(O)nc1=O	171136	SBRXOUSWRPKEPV-UHFFFAOYSA-N	271.276	1.072	30	30	CDEC	
C/C(=N/O)c1ccn(S(=O)(=O)c2ccccc2)c1	92486	FWFDXRHPTWTMFF-RAXLEYEMSA-N	264.306	1.923	30	30	CDEC	
N#C[C@H]1C(=O)NC(=O)[C@@H](C#N)C12C1CC3CC(C1)CC2C3	95884060	FLTLJEIOJAIIQJ-WGCZHMCWSA-N	283.331	1.365	30	30	CDEC	
CC(C)c1ccc(NN=C2C(=O)NC(=S)NC2=O)cc1	137418	WYBRFEIUBTUMGT-UHFFFAOYSA-N	290.348	1.109	30	30	CDEC	
CCCCOC(=O)[C@@]1(CC(C)=O)OC(=O)C(O)=C1C(C)=O	98090218	PORXOEHHNVGIQE-AWEZNQCLSA-N	298.291	1.006	30	30	CDEC	
CCCCCCCC(=O)N(C[C@@H](C)O)C[C@@H](C)O	206172771	CURGOLCMVABTPM-CHWSQXEVSA-N	259.390	1.937	30	30	CDEC	
CCOC(=O)[C@H](C=O)N(C=O)[C@@H](C)c1ccccc1	38635442	KYSCKCJIGHCXMO-AAEUAGOBSA-N	263.293	1.337	30	30	CDEC	
CC(C)OC(=O)[C@H](S)[C@H](S)C(=O)OC(C)C	33902551	YKPJGUVPRSQCPX-OCAPTIKFSA-N	266.384	1.486	30	30	CDEC	
CCCCCCCC(=O)N(C[C@H](C)O)C[C@H](C)O	206172826	CURGOLCMVABTPM-STQMWFEESA-N	259.390	1.937	30	30	CDEC	
CN(C)C=Nc1nc2nccc(-c3ccco3)n2n1	254523858	WLGSUARBTGGNRB-UHFFFAOYSA-N	256.269	1.606	30	30	CDEC	
O=C(CCCC(=O)OCCS)OCCS	5112952	UDUCJYFINGFFDE-UHFFFAOYSA-N	252.357	1.103	30	30	CDEC	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H](O)C[C@H](O)C(=C)[C@@H]3C[C@H]12	4098119	ZEIYNPAINVEWGP-NQHOMTGGSA-N	264.321	1.182	30	30	CDEC	biogenic,in-vitro
C=CCOC(=O)[C@@H]1CC[C@@H](NOCc2ccccc2)CN1	114989978	CATQBULOPPKCME-CABCVRRESA-N	290.363	1.558	30	30	CDEC	
c1cc(C[C@@H]2CO2)c(OC[C@@H]2CO2)c(C[C@@H]2CO2)c1	95793403	PPEASEWKOGNDKZ-MCIONIFRSA-N	262.305	1.347	30	30	CDEC	
COCCN1C=CC(=O)[C@H](Cc2ccccc2)C1=O	957691087	JVCYMMNBCJLNJW-ZDUSSCGKSA-N	259.305	1.417	30	30	CDEC	
CCO[P@](=O)(CCC#N)OCCOC(N)=O	5862356	GNWOSSPXKVFSFR-MRXNPFEDSA-N	250.191	1.242	30	30	CDEC	
C=CCCCO[C@H]1NC(=O)N[C@@H]1OCCCC=C	2003890	HMRNPCRXMSHCLH-VXGBXAGGSA-N	254.330	1.917	30	30	CDEC	
C=CCNC(=S)NNc1nccc(-c2cccnc2)n1	2158288	XJMJPMNLFMMRST-UHFFFAOYSA-N	286.364	1.516	30	30	CDEC	
CCCCCCCC(=O)N(C[C@H](C)O)C[C@@H](C)O	206172795	CURGOLCMVABTPM-BETUJISGSA-N	259.390	1.937	30	30	CDEC	
O=C1N=C(O)/C(=C\C=N\Nc2ccccc2)C(=O)N1	2161437	RKTXIZJDMRTMRM-NTUHNPAUSA-N	258.237	1.217	30	30	CDEC	
O=C(OC[C@H]1CO1)c1ccc(OC[C@@H]2CO2)cc1	3080846	WTLNIWWRURSHGY-VXGBXAGGSA-N	250.250	1.020	30	30	CDEC	
C=CCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21	67125929	XPFAEVOBABXHBW-JFGNBEQYSA-N	283.397	1.014	30	30	CDEC	
CC1(C)OB(c2cccc3nccnc23)OC1(C)C	222364760	ONZDAQVGPYJGKC-UHFFFAOYSA-N	256.114	1.929	30	30	CDEC	
C=CCCCO[C@@H]1NC(=O)N[C@@H]1OCCCC=C	2003889	HMRNPCRXMSHCLH-TXEJJXNPSA-N	254.330	1.917	30	30	CDEC	
O=C1NC(=S)N=C(O)/C1=C\C=N\Nc1ccccc1	2161434	HGIASVXFDAXJML-NTUHNPAUSA-N	274.305	1.382	30	30	CDEC	
CCC1=C(O)C(=O)c2c(O)c(O)cc(O)c2C1=O	15205743	RYMFZNISIRTZCS-UHFFFAOYSA-N	250.206	1.405	30	30	CDEC	
O=C(C=CN1CCN(c2ncccn2)CC1)C(F)(F)F	2265276411	NBDLKLHBYLZKDJ-UHFFFAOYSA-N	286.257	1.244	30	30	CDEC	
N#Cc1nccnc1N1CCN(c2ccccc2)CC1	171134	GDYTWLWXYXLVGP-UHFFFAOYSA-N	265.320	1.675	30	30	CDEC	
C[C@@H](COC(=O)[C@@H]1CC2CC[N+]1(C)CC2)[N+](C)(C)C	5735181	RBRODONAZYQAJP-PEUXKQIOSA-N	270.417	1.253	30	30	CDEC	
N#CCCN(CCC#N)C(=S)N[C@H]1C[C@H]2C=C[C@H]1C2	102933397	QUUQWFYYQPVXQT-AVGNSLFASA-N	274.393	1.955	30	30	CDEC	
CC1(C)OB(c2ccccc2[C@H]2CNC(=O)O2)OC1(C)C	498050525	LAIRPYBVNPKVPK-GFCCVEGCSA-N	289.140	1.767	30	30	CDEC	
COC(=O)[C@@]1(CC#N)CCCN1C(=O)OC(C)(C)C	309715808	KSLZMQHJMSLQHS-ZDUSSCGKSA-N	268.313	1.843	30	30	CDEC	
C/C(=N\NC(N)=S)c1snc(C)c1Br	38802195	MDPAYLQUTQMOLK-ONNFQVAWSA-N	293.215	1.771	30	30	CDEC	
CNC1=C2C(=O)C(Cl)=CC(NC)=C2C(=O)C(Cl)=C1	59269439	ADCQEPBWGXFSHC-UHFFFAOYSA-N	285.130	1.344	30	30	CDEC	
C[C@H]1C[C@@H](N=c2nc(N=CN(C)C)[nH][nH]2)CC[C@H]1C	602986690	ZWHQCCGYZKFVLV-VWYCJHECSA-N	264.377	1.685	30	30	CDEC	
C=C[C@@H](C(=O)O)N1CCC(NC(=O)OC(C)(C)C)CC1	12954800	FWEYZQKQHYBDEE-NSHDSACASA-N	284.356	1.615	30	30	CDEC	
CC1=CC(=O)C(CCC2=CC(=O)C(C)=CC2=O)=CC1=O	135836	XMBZYPUVCKQISZ-UHFFFAOYSA-N	270.284	1.816	30	30	CDEC	
COC(=O)c1nc(Cl)ccc1B1OC(C)(C)C(C)(C)O1	306942383	IJDQMQSFUXDQMT-UHFFFAOYSA-N	297.547	1.821	30	30	CDEC	
CN(C)Nc1ccc([N+](=O)[O-])c(NN(C)C)c1C#N	4323021	SXXVBTMPNCRNEC-UHFFFAOYSA-N	264.289	1.243	30	30	CDEC	
C#CCc1ccc(NC(C)=O)cc1C(=O)NCCC	1855597	VJMRZMBFPSTEMZ-UHFFFAOYSA-N	258.321	1.961	30	30	CDEC	
COc1cc(B2OC(C)(C)C(C)(C)O2)cc(N)c1OC	2265385666	ZWPYVMHTFQGKTP-UHFFFAOYSA-N	279.145	1.585	30	30	CDEC	
COC1=CC(=O)c2c(O)cc(OC)c(O)c2C1=O	1568140	OKTQTRCTZAALBF-UHFFFAOYSA-N	250.206	1.016	30	30	CDEC	biogenic
C=C(C)CC1(CCC(C)C)C(=O)NC(=O)NC1=O	1997027	JCZIFUIECGJTDN-UHFFFAOYSA-N	252.314	1.741	30	30	CDEC	
N#Cc1c(C(=O)O)ccc(I)c1O	306920861	NYQVOFSKWWSODF-UHFFFAOYSA-N	289.028	1.567	30	30	CDEC	
N#Cc1c(F)cccc1NC(=O)CSCC(=O)O	156327	PCQLPRPJRSVBQA-UHFFFAOYSA-N	268.269	1.454	30	30	CDEC	
COCc1ncc(B2OC(C)(C)C(C)(C)O2)cc1C	307667572	OUMDHHCPTBGFLT-UHFFFAOYSA-N	263.146	1.836	30	30	CDEC	
CCOC(=O)c1coc(B2OC(C)(C)C(C)(C)O2)c1	198434215	OYLDMPAFLLJPHX-UHFFFAOYSA-N	266.102	1.756	30	30	CDEC	
S=C(NC[C@@H]1CCCO1)N/N=C/c1ccco1	72178	FIBLIKYJAJEZAE-ITTMYVLYSA-N	253.327	1.257	30	30	CDEC	
CC#C[C@](O)(C(=O)OC1CCN(C)CC1)C1CCC1	2020294	PZDXBHWCDGXMDK-OAHLLOKOSA-N	265.353	1.178	30	30	CDEC	
Cn1cc(B2OC(C)(C)C(C)(C)O2)cc(Cl)c1=O	2265381445	CPSNKWDUAGTMLH-UHFFFAOYSA-N	269.537	1.338	30	30	CDEC	
N#Cc1cn(Cc2cccc(Cl)c2)c(=O)[nH]c1=O	171135	UYEFXNGKYQXYMK-UHFFFAOYSA-N	261.668	1.110	30	30	CDEC	
CCOc1ccc(/C=N/NC(=S)NCCCOC)cc1	3161844	FESONPYFDLMCBV-LFIBNONCSA-N	295.408	1.920	30	30	CDEC	
C=CCOC(=O)[C@H](CS)NC(=O)OC(C)(C)C	216717720	WKYGQDYSVMPUIH-QMMMGPOBSA-N	261.343	1.539	30	30	CDEC	
C[C@@H]1SC(N/N=C/c2cccc([N+](=O)[O-])c2)=NC1=O	13144696	IPAPCBPGTDDAJH-NYYVKIQXSA-N	278.293	1.536	30	30	CDEC	
C#CC[C@@]1(C(=O)O)CCN(C(=O)OC(C)(C)C)C1	93097852	FZKVLWPUMSSMNN-CYBMUJFWSA-N	253.298	1.722	30	30	CDEC	
CN(C)C=NC(=O)N1CCN(c2ccccc2)CC1	254450539	XKWAITIWPHKXTF-UHFFFAOYSA-N	260.341	1.519	30	30	CDEC	
CC1(C)OB([C@@H]2CC(=O)[C@]23CCOC3)OC1(C)C	2265385294	FGJQHBIEQLFFOG-RNCFNFMXSA-N	252.119	1.828	30	30	CDEC	
CCC1(CC)C(=O)C=CN(CCN2CCOCC2)C1=O	33868595	RUMVLVRGZSNKGA-UHFFFAOYSA-N	280.368	1.050	30	30	CDEC	
CC(=O)ON1CC[C@@H](SC(=O)c2cccs2)C1=O	96336391	SACIGPADCPLTFD-MRVPVSSYSA-N	285.346	1.701	30	30	CDEC	
CC1(C)O[C@H]2[C@@H](O1)C(=O)C=C[C@@]21COC(C)(C)O1	2265351471	BCUPNAYSAOXFIQ-OUJBWJOFSA-N	254.282	1.167	30	30	CDEC	
C=CCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21	67125927	XPFAEVOBABXHBW-SCVCMEIPSA-N	283.397	1.014	30	30	CDEC	
CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1COS(C)(=O)=O	147302189	ZJCNXSGPDYORFU-IUCAKERBSA-N	297.348	1.310	30	30	CDEC	
CC1(C)Cc2c(C#N)c(N)n(O)c(=S)c2CO1	495398	BHHJQZIRNFJENH-UHFFFAOYSA-N	251.311	1.760	30	30	CDEC	
COCCN1C=CC(=O)[C@@H](Cc2ccccc2)C1=O	957691086	JVCYMMNBCJLNJW-CYBMUJFWSA-N	259.305	1.417	30	30	CDEC	
CCOC(=O)NC(=O)/C(C#N)=N/Nc1ccc(OC)cc1	3129154	SGZDFDCXEZIEKL-GZTJUZNOSA-N	290.279	1.259	30	30	CDEC	
C=CC[C@H]1C(=O)NC(=O)N(C2CCCCC2)C1=O	2040225	SVSSSJKOKJHAFF-JTQLQIEISA-N	250.298	1.590	30	30	CDEC	
C#CCOC[C@@H]1CN(c2ccc(OC)cc2)C(=O)O1	3615446	FGJSQIWLTMCNPH-ZDUSSCGKSA-N	261.277	1.670	30	30	CDEC	
COc1ccc([N+](=O)[O-])c(N2CCOCC2)c1C#N	4306513	JNXAHODDPLIIRN-UHFFFAOYSA-N	263.253	1.312	30	30	CDEC	
CN(C)C=Nc1cc(O)nc(=O)n1-c1ccccc1	254721626	GPEDHOLCQSUQPV-UHFFFAOYSA-N	258.281	1.160	30	30	CDEC	
N#Cc1c(O)[nH]c(=O)c2c(=N)oc3ccc(Cl)cc3c12	100237320	OKCNACDPDSQZSE-UHFFFAOYSA-N	287.662	1.984	30	30	CDEC	
CNC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cn1	211484417	BKSUNZARLRCCOM-UHFFFAOYSA-N	277.133	1.132	30	30	CDEC	
NC(=S)NN=Cc1cscc1Br	254812788	YWYPIFWBONTMLQ-UHFFFAOYSA-N	264.173	1.678	30	30	CDEC	
C=CCc1cccc(OC[C@@H](O)CNC(C)C)c1O	33505959	LKIZXLAYUOQPAS-ZDUSSCGKSA-N	265.353	1.858	30	30	CDEC	
S=C(N/N=C/c1cccnc1)N[C@@H]1C[C@H]2C=C[C@H]1C2	100241675	FGYUVYMXGWYTFS-UEUZIPNWSA-N	272.377	1.844	30	30	CDEC	
CC1(C)OB(c2ccccc2[C@@H]2CNC(=O)O2)OC1(C)C	498050526	LAIRPYBVNPKVPK-LBPRGKRZSA-N	289.140	1.767	30	30	CDEC	
Cc1ccc(S(=O)(=O)OC[C@@H]2CCC(=O)CO2)cc1	141948277	TWOGJQKHLARZJT-LBPRGKRZSA-N	284.333	1.448	30	30	CDEC	
C=C1[C@H]2C[C@H]2[C@]2(C)C[C@@]3(O)OC(=O)C(C)=C3[C@H](O)[C@@H]12	197405185	CMOIXESTWPHDCC-HZIRTJPXSA-N	262.305	1.141	30	30	CDEC	
C=CCn1nc2sc3ccccc3n2c(=O)c1=O	160186	OHEZFHHOYHDUAX-UHFFFAOYSA-N	259.290	1.257	30	30	CDEC	
CC1(C)OB(c2cc3c(cc2C=O)OCO3)OC1(C)C	197207584	ILVMIISCHQVWEI-UHFFFAOYSA-N	276.097	1.527	30	30	CDEC	
CCC(=O)ON=C1CCS(=O)(=O)c2sccc21	254405023	CNIOBOXOSFMMJE-UHFFFAOYSA-N	273.335	1.583	30	30	CDEC	
N#Cc1nccnc1S(=O)(=O)c1cccs1	168025	HGCFMGDVMNCLNU-UHFFFAOYSA-N	251.292	1.243	30	30	CDEC	
Cn1c(Br)nc(C#N)c1Br	230548659	TXVLYMDQEFLDTN-UHFFFAOYSA-N	264.908	1.817	30	30	CDEC	
CCOC(=O)CC1([C@H]2CO2)CN(C(=O)OC(C)(C)C)C1	675052700	HVKCZPKQURXTSS-SNVBAGLBSA-N	285.340	1.576	30	30	CDEC	
COC(=O)C(=CN(C)C)N=Cc1ccc(OC)cc1	2265271925	IBGQDEGOGKCBIG-UHFFFAOYSA-N	262.309	1.690	30	30	CDEC	
COc1ccc(/C=N/NC(=S)NC[C@@H]2CCCO2)cc1	13658758	GICIZXIBHSOYFK-WFSQQTBHSA-N	293.392	1.672	30	30	CDEC	
CC(C)(C)OC(=O)N1CCC[C@@](C#N)(C(=O)O)C1	95932389	OYURTYFDXULIBT-LBPRGKRZSA-N	254.286	1.612	30	30	CDEC	
C=C(C)CC1(c2ccccc2)C(=O)NC(=O)NC1=O	5195054	IVGRRGDBHYPYJK-UHFFFAOYSA-N	258.277	1.257	30	30	CDEC	
N#Cc1cnc([C@@H]2COc3ccccc3O2)nc1N	171103	PWCUQCOBBJJGKB-NSHDSACASA-N	254.249	1.443	30	30	CDEC	
NC(=S)N/N=C/c1ncc(C(F)(F)F)cc1Cl	13703767	WSXXMOKRJVTMCX-CRKCGEKBSA-N	282.678	1.921	30	30	CDEC	
NOS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl	21988945	DHUYKLYJBKXDBM-UHFFFAOYSA-N	286.092	1.271	30	30	CDEC	
C=CCn1c2ccccc2c2nn3cnnc3nc21	160036	HSJUYUVLHACYGW-UHFFFAOYSA-N	250.265	1.813	30	30	CDEC	
O=C(N=C1NCCN1)c1c(Cl)cccc1Cl	79585	FIEAGGWJKSOGDQ-UHFFFAOYSA-N	258.108	1.682	30	30	CDEC	
N#CCCCN1C(=O)C(=O)c2cc(F)cc(F)c21	42114213	KPSUAJXRDMMJDM-UHFFFAOYSA-N	250.204	1.798	30	30	CDEC	
C=CCO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OCc2ccccc2)[C@H]1O	38316382	ZLLZSERZZNJPNG-RBRCJPGISA-N	294.347	1.241	30	30	CDEC	
CCOC(=O)c1nn(-c2ccccc2)c(=N)c(C#N)c1C	132302	ONIJLWPSLWYOMM-UHFFFAOYSA-N	282.303	1.709	30	30	CDEC	
Cc1cc(=O)c2c(O)c3c(cc2o1)OCC(=O)C=C3	14682465	OSQXJHAPGANXQL-UHFFFAOYSA-N	258.229	1.782	30	30	CDEC	
N#CCCN1C(=O)C2(OCCO2)[C@@H]2CCCC[C@@H]21	4336203	CTOGPIVFCDIABB-MNOVXSKESA-N	250.298	1.044	30	30	CDEC	
CC(C)(C)OC(=O)N1CC(C)(C)[C@@H]1COS(C)(=O)=O	950757183	FDLXHNACSTVXIA-VIFPVBQESA-N	293.385	1.608	30	30	CDEC	
CS(=O)(=O)c1sc(C#N)c2c1C(=O)CCC2	4349647	PEJVZNOJCDBBDB-UHFFFAOYSA-N	255.320	1.542	30	30	CDEC	
C=C(C)C(=O)[C@H]1[C@H]2[C@]3(CC[C@H]1C3(C)C)CNS2(=O)=O	1083814352	RMBRCDYOFRDOME-IHOMSZDFSA-N	283.393	1.486	30	30	CDEC	
CCOC(=O)Nc1sccc1C=NNC(N)=S	254521675	XACQGQFVCUFMGR-UHFFFAOYSA-N	272.355	1.484	30	30	CDEC	
COC(=O)c1noc(C)c1C(=O)/C=C/N1CCCCC1	123765	SLHOQTXTYLRFJC-RMKNXTFCSA-N	278.308	1.952	30	30	CDEC	
COC(=O)c1scc(S(C)(=O)=O)c1/N=C/N(C)C	4344838	XJADXKLWKCJRDP-IZZDOVSWSA-N	290.366	1.160	30	30	CDEC	
N#C[C@H]1C(=O)NC(=O)[C@H](C#N)C12C1CC3CC(C1)CC2C3	95884061	FLTLJEIOJAIIQJ-KKFZPAHISA-N	283.331	1.365	30	30	CDEC	
CC(C)(O)C(C)(C)OB(O)c1cc(F)c(C#N)c(F)c1	2265362087	FJBCUXBMIDTGFO-UHFFFAOYSA-N	283.083	1.090	30	30	CDEC	
CCOC(=O)CC(=O)c1cnc(N=CN(C)C)s1	254394608	GFFVZYBFTMHATO-UHFFFAOYSA-N	269.326	1.500	30	30	CDEC	
CN(C)C=Nc1nc2nccc(-c3ccccn3)n2n1	263626051	DRGFOMUSGSENTQ-UHFFFAOYSA-N	267.296	1.408	30	30	CDEC	
N#Cc1c(NC(=O)CCC(=O)O)sc2c1CCC2	4660806	CBZQKTUXYAJFKN-UHFFFAOYSA-N	264.306	1.912	30	30	CDEC	
CC(C)(C)OC(=O)N1C[C@H]2[C@H]3O[C@H]([C@H]2C1)[C@H]1O[C@@H]31	306976438	NQMDWNZSIUDGNW-FKSVDQQFSA-N	253.298	1.018	30	30	CDEC	
Cn1cc(C(=O)C=Cc2ccccc2)c(O)nc1=O	2265276504	ONKLXXKBGICWGB-UHFFFAOYSA-N	256.261	1.382	30	30	CDEC	
CCOC(=O)C(=O)c1cnc(N=CN(C)C)s1	254753961	WIIOPNWZXFHHIF-UHFFFAOYSA-N	255.299	1.110	30	30	CDEC	
N#Cc1cccc(CS(=O)(=O)c2ccccn2)c1	95782	LKVMGCOQPAWBNC-UHFFFAOYSA-N	258.302	1.927	30	30	CDEC	
N#Cc1c(N)n(Cc2ccccc2)c(=O)c2cccnc12	83003	NLBAHSTVHCDYJJ-UHFFFAOYSA-N	276.299	1.899	30	30	CDEC	
CCOC(=O)[C@H]1C[C@H]2O[C@H]2[C@@H]1NC(=O)OC(C)(C)C	32099085	BVJJICVWJDHURF-SGIHWFKDSA-N	271.313	1.230	30	30	CDEC	
N/C(CN1CCSCC1)=N\OC(=O)c1cccs1	20421176	OXKPWSXLWXQAQD-UHFFFAOYSA-N	285.394	1.226	30	30	CDEC	
COc1cccc(/C=N/CCC[C@@H]2C=NNC2=O)c1O	100241904	SKXUUBHHPYGAQI-OXFWXOROSA-N	275.308	1.332	30	30	CDEC	
NC(=S)N/N=C1\CCSc2ccc(F)cc21	111157	TYYKJAASQGXIHN-MDWZMJQESA-N	255.343	1.859	30	30	CDEC	
N#Cc1ccsc1NC(=O)CSCC(=O)O	117197	QSXNNCPERMWIJF-UHFFFAOYSA-N	256.308	1.376	30	30	CDEC	
Cn1cc(B2OC(C)(C)C(C)(C)O2)c(Br)n1	2265378623	MXXKDFZDFPFORM-UHFFFAOYSA-N	286.966	1.482	30	30	CDEC	
CC(=O)/C(=N\O)C(=O)Nc1ccc(Br)cc1	95629804	RERHJUDKIFTQCZ-UKTHLTGXSA-N	285.097	1.807	30	30	CDEC	
N#C[C@H](CO)Cc1cc([N+](=O)[O-])ccc1N1CCOCC1	4336212	QDFRDRRUYOZISV-LLVKDONJSA-N	291.307	1.106	30	30	CDEC	
Cc1nc(Cl)cc(B2OC(C)(C)C(C)(C)O2)n1	196237726	JMLZQCGQUZGPCZ-UHFFFAOYSA-N	254.526	1.738	30	30	CDEC	
Cn1nc2ccccc2c1B1OC(C)(C)C(C)(C)O1	206109617	AWOCXKCAHMSMOS-UHFFFAOYSA-N	258.130	1.873	30	30	CDEC	
C#CCOC[C@@H](COCCCCCC)OC(N)=O	3634485	XEAFYZGGCNRVDC-LBPRGKRZSA-N	257.330	1.697	30	30	CDEC	
CN(C)/C=C1\CCN(C(=O)OC(C)(C)C)CC1=O	95936277	OYVVKCJFSGWRSI-CSKARUKUSA-N	254.330	1.642	30	30	CDEC	
CC(=O)/C(=C\N(C)C)Sc1nnc(C(F)(F)F)n1C	100375382	DAADIOHTLFZICI-FNORWQNLSA-N	294.302	1.918	30	30	CDEC	
CCOC(=O)[C@H](C=O)N(C=O)[C@H](C)c1ccccc1	38635446	KYSCKCJIGHCXMO-YPMHNXCESA-N	263.293	1.337	30	30	CDEC	
COC(=O)c1sc(N2CCCC2)c(C#N)c1N	125208	ARHRGTJOZPZHPF-UHFFFAOYSA-N	251.311	1.589	30	30	CDEC	
NN=CC(=NNc1ccccc1)C(=O)c1ccco1	254593691	TUWWSHHKZIVRDV-UHFFFAOYSA-N	256.265	1.875	30	30	CDEC	
COc1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1C=O	2265383641	IZRIQQMZOBGRRC-UHFFFAOYSA-N	280.104	1.946	30	30	CDEC	
CC(=O)N(/C(=N/c1cccnc1)NC#N)C(C)(C)C	33855188	UYURSIDNENQIOT-UHFFFAOYSA-N	259.313	1.787	30	30	CDEC	
CCOC=Nc1c(C(N)=O)nnn1Cc1ccccc1	254752830	ZULKJSVYEPDLEU-UHFFFAOYSA-N	273.296	1.122	30	30	CDEC	
C1C[C@@H](C2OCC3(CC[C@H]4O[C@@H]4C3)CO2)C[C@H]2O[C@@H]12	104937856	QHOMCUUGNPEUCT-FFCWXWRESA-N	266.337	1.865	30	30	CDEC	
C=CCNC(=S)NNc1ncccc1-n1cccc1	3129510	XVPZFPQVVRKAOD-UHFFFAOYSA-N	273.365	1.849	30	30	CDEC	
COc1cc(/C=N/N=C2/NC(=O)CCS2)cc(OC)c1	103965	VMIBIPVAGLZQMZ-RIYZIHGNSA-N	293.348	1.647	30	30	CDEC	
Cc1nn(C(F)(F)F)cc1B1OC(C)(C)C(C)(C)O1	2265384899	FONSUPRGQHXJSR-UHFFFAOYSA-N	276.067	1.967	30	30	CDEC	
Cn1cccc1C(=O)[C@@H](C#N)C(=O)Nc1ccccc1	900608	KBQUAIAGRLAZGP-GFCCVEGCSA-N	267.288	1.986	30	30	CDEC	investigational
CC(C)(C)c1cc(C(=O)/C=C2/NC(=O)CS2)no1	13469596	ZIQCDWLYRYHAPI-WZUFQYTHSA-N	266.322	1.859	30	30	CDEC	
CNC(=S)N/N=C/c1cc(Br)ccc1O	172069	IZDNDUPFWQMKEB-LFYBBSHMSA-N	288.170	1.583	30	30	CDEC	
NC(=O)/N=C1/SCCN1Cc1ccc(Cl)nc1	43763916	LEZHOZPJYAQQNU-GXDHUFHOSA-N	270.745	1.719	30	30	CDEC	in-vitro
CC(C)(C)O[C@@H]1C[C@H](OS(C)(=O)=O)C12CCOCC2	642882275	NYEGJMAWECFPOP-MNOVXSKESA-N	292.397	1.715	30	30	CDEC	
N/C(=N\OC(=O)c1csnn1)c1ccc(Cl)cc1	4389459	ZALOFTRFFMSPTE-UHFFFAOYSA-N	282.712	1.669	30	30	CDEC	
C=CCOC(=O)N1CCC2(CCNC(=O)C2)CC1	95937841	YPPPGVMHKJBNSP-UHFFFAOYSA-N	252.314	1.301	30	30	CDEC	
CN(C)C=Nc1nc2nccc(-c3cccnc3)n2n1	254372591	RKXOWUFELIHQEL-UHFFFAOYSA-N	267.296	1.408	30	30	CDEC	
C=C(C)CC1(C(CC)CC)C(=O)NC(=O)NC1=O	1997063	SMXCWMWDQNTEGG-UHFFFAOYSA-N	252.314	1.741	30	30	CDEC	
COCCN=C1C=C(NCCOC)c2ccccc21	2265279829	WDAIKFORGLTLOD-UHFFFAOYSA-N	260.337	1.713	30	30	CDEC	
CS(=O)(=O)O[C@H]1CCO[C@H](c2ccncc2)C1	299805209	CRVIFIQUWFKOQI-QWRGUYRKSA-N	257.311	1.278	30	30	CDEC	
CC1(C)OB(c2cnn([C@@H]3CC3(F)F)c2)OC1(C)C	2265339956	VJSUWMAJEYNKRT-SECBINFHSA-N	270.088	1.762	30	30	CDEC	
CCO/C(O)=N/S(=O)(=O)c1ccccc1Cl	95858	IZTGISMEDBVWTQ-UHFFFAOYSA-N	263.702	1.979	30	30	CDEC	
N#Cc1ccccc1NS(=O)(=O)C(F)(F)F	39123867	OVRHHGRYPPQJQU-UHFFFAOYSA-N	250.201	1.820	30	30	CDEC	
CCOC(=O)CSc1nc(C(C)=O)ccc1C#N	124274	XBEBYQLGLDNOBD-UHFFFAOYSA-N	264.306	1.811	30	30	CDEC	
CCCC(=O)N(C(=O)CCC)[C@@H](CS)C(=O)O	141603378	FQEGSJAFMDXDSU-QMMMGPOBSA-N	261.343	1.325	30	30	CDEC	
C/C(=N\N=C1NCCN1)c1ccc(Br)cc1	150252	YSTDNHSZSLMXFZ-OVCLIPMQSA-N	281.157	1.722	30	30	CDEC	
CCOC(=O)[C@H]([C@H](NC(C)=O)c1ccccc1)[N+](=O)[O-]	2148840	BJNGKXTUASGVCO-NEPJUHHUSA-N	280.280	1.072	30	30	CDEC	
Cc1ccc(-c2ccnc3nc(N=CN(C)C)nn23)o1	254866281	DCDKCUDIYNPDDP-UHFFFAOYSA-N	270.296	1.914	30	30	CDEC	
O=S(=O)(/N=C1\NC[C@H]2CCC[C@H]2N1)c1ccccc1	137945	BPWQCAOUJLNERT-ZYHUDNBSSA-N	279.365	1.093	30	30	CDEC	
CN1C(=O)C[C@H](C#N)[C@H]1c1cnn(Cc2ccccc2)c1	238852826	HHBHIXXUERQSOC-CJNGLKHVSA-N	280.331	1.974	30	30	CDEC	
C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccncc1	5645162	ZAOHGDSZWIEECZ-GFCCVEGCSA-N	273.292	1.439	30	30	CDEC	
C#CCNC(=O)OC[C@](C)(CCCC)COC(N)=O	5822267	OYMJHUCUQXLOTC-CYBMUJFWSA-N	270.329	1.638	30	30	CDEC	
C[C@@H]1CC(=O)[C@@](C)([N+]2(C)CCCCC2)C[N+]1(C)C	2034555	QSIWBFWQWCYEQE-HIFRSBDPSA-N	254.418	1.813	30	30	CDEC	
COCCO/C(O)=N/S(=O)(=O)c1ccc(C)cc1	3604332	PQJSDDQJZWHYLB-UHFFFAOYSA-N	273.310	1.261	30	30	CDEC	in-man
CCOC(=O)/C(=N\Nc1ccsc1C(=O)OC)C(C)=O	18120878	PQRTZEZISUONAH-ZROIWOOFSA-N	298.320	1.455	30	30	CDEC	
CC1(C)OB(c2cnn([C@H]3CC3(F)F)c2)OC1(C)C	2265339957	VJSUWMAJEYNKRT-VIFPVBQESA-N	270.088	1.762	30	30	CDEC	
O=C(OCC#CCOC(=O)c1cccnc1)c1cccnc1	2145860	VSLVAEVPSBCRDI-UHFFFAOYSA-N	296.282	1.494	30	30	CDEC	
Cn1cnc(S(=O)(=O)Nc2ccc(C#N)cc2)c1	151710	OXDCKXIYSFJNPQ-UHFFFAOYSA-N	262.294	1.093	30	30	CDEC	
O=C1c2ccccc2C(=O)N1CCOCCS	94586229	DNYTWNUDEZPWFN-UHFFFAOYSA-N	251.307	1.229	30	30	CDEC	
CS(=O)(=O)O[C@@H]1CCO[C@@H](c2ccncc2)C1	299805207	CRVIFIQUWFKOQI-GHMZBOCLSA-N	257.311	1.278	30	30	CDEC	
CC(C)(C)OC(=O)N1CCC[C@@H](C/C(N)=N\O)C1	57218620	JCKXVRWKUAWHIK-VIFPVBQESA-N	257.334	1.770	30	30	CDEC	in-vitro
C=CCN1C(=O)/C(=C\C=C2\CCCN2C)OC1=S	38644104	MIMXHVDWSFTTPH-NAKBGQTNSA-N	264.350	1.810	30	30	CDEC	
Cn1ccc(C(=O)Cc2ccccc2)c1/C=C/C(=O)NO	2563942	ZWPRGTCYEZQQEN-BQYQJAHWSA-N	284.315	1.969	30	30	CDEC	
N#CCCN(CCC#N)C(=S)N[C@@H]1C[C@H]2C=C[C@H]1C2	102933395	QUUQWFYYQPVXQT-RWMBFGLXSA-N	274.393	1.955	30	30	CDEC	
O=C1CCCC(=O)C1C=NOCc1nnsc1Cl	2265279150	QPUQKEFIOOWJST-UHFFFAOYSA-N	287.728	1.632	30	30	CDEC	
CC(=O)Nc1cccc(N(CCC#N)CCOC(C)=O)c1	5138019	LLFYBLBUVUYAQU-UHFFFAOYSA-N	289.335	1.928	30	30	CDEC	
C=CCSc1n[nH]c(=O)n1-c1ccc2c(c1)OCCO2	4394930	XAYANBGDWRPLPD-UHFFFAOYSA-N	291.332	1.610	30	30	CDEC	
C=C1CC[C@@H]2C(=C)C(=O)O[C@@H]2/C=C(/C)[C@H](O)C[C@H]1O	257466504	KQCHEWVHXSAJIA-QKZLRWRHSA-N	264.321	1.492	30	30	CDEC	
CC(=O)/N=C1/SCCN1C[C@@H](O)c1ccccc1	111409747	DPCPMQDXCUSGFW-VEOJIXDASA-N	264.350	1.671	30	30	CDEC	
N#Cc1nccc2c(N3CCCNCC3)cccc12	95616871	YMGOCNAZZVAYGX-UHFFFAOYSA-N	252.321	1.906	30	30	CDEC	
COCCC/N=C(/S)N/N=C/c1ccc2c(c1)OCO2	13656695	COONVHWCXSWHMK-OVCLIPMQSA-N	295.364	1.661	30	30	CDEC	
C=Nc1ccc(S(=O)(=O)Nc2nccc(C)n2)cc1	38656898	JZPBPNRHCJPRSC-UHFFFAOYSA-N	276.321	1.918	30	30	CDEC	
CCOC(=O)NC(=S)N/N=C/c1ccccn1	4377228	IYQHYSPZKZVYLG-KPKJPENVSA-N	252.299	1.036	30	30	CDEC	
CC1(C)OB(c2cccc(N3CC[C@@H](O)C3)c2)OC1(C)C	382677670	ZARBZBFYYCBCQZ-CQSZACIVSA-N	289.184	1.557	30	30	CDEC	
Cn1ncc2c(N/N=C/c3ccccc3)ncnc21	4324154	GLJWABLHAYJAJF-FRKPEAEDSA-N	252.281	1.809	30	30	CDEC	
CC(=NN=C1NC(=O)CS1)c1ccc(F)cc1	1403786	MXUODIHNXLQOAV-UHFFFAOYSA-N	251.286	1.769	30	30	CDEC	
CC1(C)OB(c2ccn(CC(F)F)n2)OC1(C)C	694231127	ZTUHHNUHOMRYFN-UHFFFAOYSA-N	258.077	1.447	30	30	CDEC	
O=S(=O)(/N=C1\NC[C@@H]2CCC[C@H]2N1)c1ccccc1	4322508	BPWQCAOUJLNERT-CMPLNLGQSA-N	279.365	1.093	30	30	CDEC	
Cc1ccc(OC/C(N)=N/OC(=O)c2cc(C)on2)cc1	8536224	DHQPCBKLSWMIQE-UHFFFAOYSA-N	289.291	1.799	30	30	CDEC	
CC(C)[C@@H](OC(=O)CS)C(C)(C)COC(=O)CS	38634296	JYUDRJYWUHFMEJ-LLVKDONJSA-N	294.438	1.983	30	30	CDEC	
Cc1ccc(C(=O)/C=C2/NCCN(C)C2=O)c(C)c1	33984896	UXFWUUUFWRUKNL-UKTHLTGXSA-N	258.321	1.432	30	30	CDEC	
C/C(=N\OCC(=O)N1CCOCC1)c1ccccc1	33839117	PHUJQGBZOXJEBB-NTCAYCPXSA-N	262.309	1.286	30	30	CDEC	
C=C(C)C(=O)[C@@H]1[C@H]2CC[C@@]3(CNS(=O)(=O)[C@H]13)C2(C)C	1083814353	RMBRCDYOFRDOME-JCRCQARHSA-N	283.393	1.486	30	30	CDEC	
NC(=S)NN=Cc1cc([N+](=O)[O-])ccc1Cl	13112051	WWIODQCZVWJPED-UHFFFAOYSA-N	258.690	1.415	30	30	CDEC	
CC(=O)ON1CC[C@H](SC(=O)c2cccs2)C1=O	96336390	SACIGPADCPLTFD-QMMMGPOBSA-N	285.346	1.701	30	30	CDEC	
N#Cc1cnc([C@H]2COc3ccccc3O2)nc1N	171105	PWCUQCOBBJJGKB-LLVKDONJSA-N	254.249	1.443	30	30	CDEC	
N#Cc1c(Br)n[nH]c1Br	261139511	NQJBMJZYLSAGHS-UHFFFAOYSA-N	250.881	1.806	30	30	CDEC	
CC(C)OC(=O)[C@@H](S)[C@H](S)C(=O)OC(C)C	34247922	YKPJGUVPRSQCPX-YUMQZZPRSA-N	266.384	1.486	30	30	CDEC	
CC(C)(C)C(=O)OC/C(N)=N/OC(=O)c1ccccc1	13658831	QVQGXGMVKSBKDP-UHFFFAOYSA-N	278.308	1.705	30	30	CDEC	
CC(C)(C)OC(=O)N1C[C@@H]2[C@H](C1)[C@H]1O[C@H]2[C@H]2O[C@H]12	306976439	NQMDWNZSIUDGNW-YKXXYHOCSA-N	253.298	1.018	30	30	CDEC	
C[C@H](COC(=O)[C@H]1CC2CC[N+]1(C)CC2)[N+](C)(C)C	5751466	RBRODONAZYQAJP-SMOJQAGNSA-N	270.417	1.253	30	30	CDEC	
COC(=O)c1ccc(Br)c(C#N)c1O	307652938	ORJCUVYDXXUWGH-UHFFFAOYSA-N	256.055	1.813	30	30	CDEC	
CC1(C)Oc2ccc(C#N)cc2[C@H](N2CCCC2=O)[C@@H]1O	967970	TVZCRIROJQEVOT-GJZGRUSLSA-N	286.331	1.754	30	30	CDEC	biogenic,in-man
N/C(COc1ccc(-c2csnn2)cc1)=N\O	4389536	IPBWVNKPRRFITG-UHFFFAOYSA-N	250.283	1.330	30	30	CDEC	
CCCCOc1ccc(CC(=O)NOC=O)cc1	5821582	BIJYSDFGRQWBBC-UHFFFAOYSA-N	251.282	1.612	30	30	CDEC	
COc1cc(O)c2c(c1OC)C(=O)C(O)=C(C(C)=O)C2=O	100060776	RRDXZPNMLCHYEZ-UHFFFAOYSA-N	292.243	1.190	30	30	CDEC	
N#CCc1ccc(NC(=O)CSCC(=O)O)cc1	148565	WSHDZOFSIXVBRN-UHFFFAOYSA-N	264.306	1.509	30	30	CDEC	
C#C[C@@]1(C)CC(=O)C=C(C)[C@@]1(O)/C=C/C(C)=C\C(=O)OC	96030251	AIBVECHZVPKHDS-JEJLJTDRSA-N	288.343	1.952	30	30	CDEC	in-vitro
C=CCCCO[C@@H]1NC(=O)N[C@H]1OCCCC=C	2003891	HMRNPCRXMSHCLH-RYUDHWBXSA-N	254.330	1.917	30	30	CDEC	
COC(=O)/C(=N\C(=O)C(F)(F)F)C(F)(F)F	2548158	XVAPGVSZBZOUTQ-XNJYKOPJSA-N	251.082	1.252	30	30	CDEC	
CC(=O)/N=C1/SCCN1C[C@H](O)c1ccccc1	111409744	DPCPMQDXCUSGFW-FWJVZWRSSA-N	264.350	1.671	30	30	CDEC	
C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccncc1	5645119	ZAOHGDSZWIEECZ-LBPRGKRZSA-N	273.292	1.439	30	30	CDEC	
CN(C)C=C(C(=O)c1ccc(Cl)cc1)S(C)(=O)=O	2265279291	GKDBUDMWWVZKFY-UHFFFAOYSA-N	287.768	1.970	30	30	CDEC	
O=S(=O)(O)Oc1ccc(OC[C@@H]2CO2)c2ccccc12	22065932	XZOZJLLNIBNAHK-VIFPVBQESA-N	296.300	1.799	30	30	CDEC	in-vitro
CCOC(=O)c1s/c(=N/N=C(C)C)n(C)c1C	12369622	VDXZUUARZNOCFT-ACCUITESSA-N	255.343	1.868	30	30	CDEC	
C#CCOC[C@H]1CN(c2ccc(OC)cc2)C(=O)O1	3615447	FGJSQIWLTMCNPH-CYBMUJFWSA-N	261.277	1.670	30	30	CDEC	
CC(C)S(=O)(=O)C/C(N)=N/OC(=O)Nc1ccccc1	4344856	AZCKPXWWIXBDRS-UHFFFAOYSA-N	299.352	1.331	30	30	CDEC	
O/N=C\Nc1ccc2nnc(-c3ccccc3)n2n1	12368191	KHBREKDODBXDJV-UHFFFAOYSA-N	254.253	1.621	30	30	CDEC	
N#C[C@H](CO)Cc1ccc(N2CCCC2)c([N+](=O)[O-])c1	4336206	RHELLDTZHJLMOB-GFCCVEGCSA-N	275.308	1.870	30	30	CDEC	
CC1(C)OB(c2cccc(N3CCNC3=O)c2)OC1(C)C	2265383728	XPWBBIINJKUUNU-UHFFFAOYSA-N	288.156	1.515	30	30	CDEC	
CC1(C)OB(c2cncc(N3CCCC3=O)c2)OC1(C)C	206157668	YYHXOCOQOSVTFX-UHFFFAOYSA-N	288.156	1.508	30	30	CDEC	
Cc1sc(NC(=O)CN2CCOCC2)c(C#N)c1C	20432170	UBAZRZSGCSUGCZ-UHFFFAOYSA-N	279.365	1.507	30	30	CDEC	
CCCCOC(=O)[C@]1(CC(C)=O)OC(=O)C(O)=C1C(C)=O	98090219	PORXOEHHNVGIQE-CQSZACIVSA-N	298.291	1.006	30	30	CDEC	
CC1(C)Oc2ccc(C#N)cc2[C@H](N2CCCC2=O)[C@H]1O	14006	TVZCRIROJQEVOT-LSDHHAIUSA-N	286.331	1.754	30	30	CDEC	biogenic,in-man
CC(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)cc1Cl	307685060	XMPQDTMKVCFPDH-UHFFFAOYSA-N	296.563	1.993	30	30	CDEC	
CC(C)OC(=O)[C@H](S)[C@@H](S)C(=O)OC(C)C	34247924	YKPJGUVPRSQCPX-HTQZYQBOSA-N	266.384	1.486	30	30	CDEC	
COC(=O)[C@]1(CC#N)CCCN1C(=O)OC(C)(C)C	309715795	KSLZMQHJMSLQHS-CYBMUJFWSA-N	268.313	1.843	30	30	CDEC	
CSC(=NC#N)N1CCN(c2ccccn2)CC1	3016309	SWMIZPSQIGXZEF-UHFFFAOYSA-N	261.354	1.404	30	30	CDEC	
CC(C)(C)NC(=O)N1CCN(c2ccc(C#N)cn2)CC1	20230275	SLUPOQCBWPKRRJ-UHFFFAOYSA-N	287.367	1.583	30	30	CDEC	
CS/C(=N\c1ccc(C)c(C)c1)NC(=N)N[N+](=O)[O-]	3120858	GHHQKIKUYVUCLF-UHFFFAOYSA-N	281.341	1.960	30	30	CDEC	
CCOC(=O)[C@H]1CC[C@@H](OS(C)(=O)=O)CC1	378909564	ILPLJIXVYSSTFO-DTORHVGOSA-N	250.316	1.085	30	30	CDEC	
C=C1[C@H]2C[C@H]2[C@@]2(C)[C@H]1CC1=C(C)C(=O)O[C@]1(OC)[C@H]2O	605705612	NIDGSFJPVYDWLY-NEQHGRNDSA-N	276.332	1.795	30	30	CDEC	
CC(C)N/C=C1\C(=O)c2ccccc2N(C)S1(=O)=O	17749646	JMBNJAHKAGTAEB-XYOKQWHBSA-N	280.349	1.488	30	30	CDEC	
CN(C)/C=N/CCCc1nn(C)c(Cl)c1C=O	725712281	SHYZEEOHDQFELF-MDWZMJQESA-N	256.737	1.409	30	30	CDEC	
C=CC[C@@H]1C(=O)NC(=O)N(C2CCCCC2)C1=O	2040226	SVSSSJKOKJHAFF-SNVBAGLBSA-N	250.298	1.590	30	30	CDEC	
Cc1nn(C2COC2)c(C)c1B1OC(C)(C)C(C)(C)O1	725328193	MWKFODZYSUOCMQ-UHFFFAOYSA-N	278.161	1.370	30	30	CDEC	
CN(C)C1(C=O)CCN(C(=O)OC(C)(C)C)CC1	2265381462	IAEDFSJPOWNREU-UHFFFAOYSA-N	256.346	1.517	30	30	CDEC	
Cc1cccc(-c2n[nH]c(S(C)(=O)=O)c2C#N)c1	13658421	IORUMHVPYMAQTL-UHFFFAOYSA-N	261.306	1.660	30	30	CDEC	
CN(Cc1cn2ccccc2c1C#N)[C@H]1CCCNC1	110930516	KJDKCLQACGYKAC-AWEZNQCLSA-N	268.364	1.995	30	30	CDEC	
Cc1nn(C)c(C)c1C=C(C(=O)C(C)C)n1cncn1	2265279853	YSJWNKFKLCACKC-UHFFFAOYSA-N	273.340	1.852	30	30	CDEC	
CC1=CC(=O)[C@H](C(=O)CCc2cccc(O)c2)C(=O)O1	135866289	KSORIVRRDUCFKQ-AWEZNQCLSA-N	274.272	1.540	30	30	CDEC	
C/C(=N\OCC(=O)N1CCN(C)CC1)c1ccccc1	33839118	QDULYSITXFAAKJ-DTQAZKPQSA-N	275.352	1.201	30	30	CDEC	
CN(C)/C=C1\C(=O)c2ccccc2N(C)S1(=O)=O	4696955	WTFMHLWMZPALMH-DHZHZOJOSA-N	266.322	1.052	30	30	CDEC	
CC1(C)OB(c2cnc3c(c2)C(=O)CCC3)OC1(C)C	307279542	XFWMKCBRYQCHRJ-UHFFFAOYSA-N	273.141	1.900	30	30	CDEC	
C=C1[C@H]2C[C@H]2[C@@]2(C)[C@H]1CC1=C(C)C(=O)O[C@@]1(OC)[C@H]2O	238763887	NIDGSFJPVYDWLY-KKWMXKHBSA-N	276.332	1.795	30	30	CDEC	
CON=Cc1cccn1-c1nccc(OC)c1C#N	254348398	COSYNZUYYBYIJC-UHFFFAOYSA-N	256.265	1.733	30	30	CDEC	
CCOC(=O)CC1([C@@H]2CO2)CN(C(=O)OC(C)(C)C)C1	675052697	HVKCZPKQURXTSS-JTQLQIEISA-N	285.340	1.576	30	30	CDEC	
COCC(=O)N(C/C=N/OC)c1c(C)cccc1C	38796288	UWODBPSYOQWRKP-OVCLIPMQSA-N	264.325	1.915	30	30	CDEC	
S=C(NC[C@H]1CCCO1)N/N=C/c1ccco1	72172	FIBLIKYJAJEZAE-TVNQGELYSA-N	253.327	1.257	30	30	CDEC	
COc1cc(O)c2c(c1O)C(=O)C(CC(C)=O)=C(C)C2=O	101154794	UWONIGLSEZRPGH-UHFFFAOYSA-N	290.271	1.781	30	30	CDEC	
S=C(N/N=C\c1ccn[nH]1)NC1CCCCC1	39337451	PBOLNOZKXSXPGL-JYRVWZFOSA-N	251.359	1.540	30	30	CDEC	
CC(C)N1NC=C2C1=NC(=O)[C@@H](C#N)C21CCCC1	136114288	QVVOILXBUKDZRE-SNVBAGLBSA-N	258.325	1.738	30	30	CDEC	
C=C(Br)CN1CCCC[C@@H]1C(=O)OC	112033010	FUNNGTDPAAXAOJ-SECBINFHSA-N	262.147	1.923	30	30	CDEC	
N/C(=N\c1nc[nH]n1)N/N=C/c1c(Cl)cccc1Cl	12340544	DEGCAYBLZJBEMN-SYZQJQIISA-N	298.137	1.681	30	30	CDEC	
CN1CCC[C@]2(CCc3cc(C(=O)NO)ccc3C2)C1=O	585164233	ZEUBGTOYFVMHLA-MRXNPFEDSA-N	288.347	1.533	30	30	CDEC	
COCCCNC(=S)N/N=C/c1cccs1	3161842	FESVTYWDXAJGNT-XYOKQWHBSA-N	257.384	1.583	30	30	CDEC	
OCC/N=C(/S)Nc1ccc2c(c1)OCCO2	13659088	PQSNGVIGWCGJFV-UHFFFAOYSA-N	254.311	1.148	30	30	CDEC	
C[C@H]1C[C@H](N=c2nc(N=CN(C)C)[nH][nH]2)CC[C@H]1C	602986689	ZWHQCCGYZKFVLV-OUAUKWLOSA-N	264.377	1.685	30	30	CDEC	
O=C1CSC(=Nn2cnnc2)N1c1ccc(Cl)cc1	254627568	RCHXEYSWPLCLGP-UHFFFAOYSA-N	293.739	1.831	30	30	CDEC	
CCCn1c(=O)c(C#N)cn(-c2ccc(Cl)cc2)c1=O	170796	ZQRFNOYYXUIXFH-UHFFFAOYSA-N	289.722	1.934	30	30	CDEC	
COC(=O)c1sccc1NC(=O)C(=CN(C)C)C(C)=O	2265271888	AENFASROBXUABZ-UHFFFAOYSA-N	296.348	1.508	30	30	CDEC	
C=C(C)C(=O)NC1=NN(c2ccccc2)C(=O)[C@@H]1C	6037215	USZJJZWWWUQAIC-SNVBAGLBSA-N	257.293	1.675	30	30	CDEC	
CNC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(Cl)c1	306239645	SHEJUMLHFARHDG-UHFFFAOYSA-N	295.575	1.999	30	30	CDEC	
CCO/C=C(/C(=O)OCC)C(=O)C(C)(OCC)OCC	38615353	RDUACTOLQQHQBU-ZHACJKMWSA-N	288.340	1.828	30	30	CDEC	
CC1(C)OB(c2cc(F)c3c(c2)OCCO3)OC1(C)C	221779862	WTPKNRJIPLVLQW-UHFFFAOYSA-N	280.104	1.896	30	30	CDEC	
C=CCOC(=O)C1=CS(=O)(=O)c2ccccc21	2077986	JZFPDBGJXKBKGL-UHFFFAOYSA-N	250.275	1.544	30	30	CDEC	
CN(C)c1ccc(/C=N/NC(N)=S)c(Cl)c1	111633	XOROHBMZBLFQGZ-AWNIVKPZSA-N	256.762	1.573	30	30	CDEC	
N#Cc1cccnc1N1CCN(C(=O)c2ccccc2)CC1	19834991	QEQDAOXKRVYQHM-UHFFFAOYSA-N	292.342	1.916	30	30	CDEC	
C#CCSc1ncc(C(=O)O)c(C(OC)OC)n1	3125885	VPBZJJRVYBBTLD-UHFFFAOYSA-N	268.294	1.192	30	30	CDEC	
CCOC(=O)C(/C=N/Nc1ccccc1)C(=O)OCC	4342952	QCOKKGKRWMNXRP-XNTDXEJSSA-N	278.308	1.827	30	30	CDEC	
CCOC(=O)[C@H](C=O)N(C=O)[C@@H](C)c1ccc(F)cc1	44712536	BFUFOHMVMTXWGL-GWCFXTLKSA-N	281.283	1.476	30	30	CDEC	
CC1(C)COB(c2ccc(C3(CO)CC3)cc2)OC1	216009807	OPHLTHDWGBWRLK-UHFFFAOYSA-N	260.142	1.479	30	30	CDEC	
Cc1ccn2c(B3OC(C)(C)C(C)(C)O3)cnc2c1	199595957	WHJXTQDNYWKHBR-UHFFFAOYSA-N	258.130	1.942	30	30	CDEC	
CC1=CC(=O)C(=CNNc2ccc(F)cc2)C(=O)O1	2265279767	OCKUOILSLDCXDI-UHFFFAOYSA-N	262.240	1.656	30	30	CDEC	
CNC(=S)N/N=C/c1ccc(OC)c(OC)c1	172077	BFDCOSXFDKPDTE-NTUHNPAUSA-N	253.327	1.132	30	30	CDEC	
CCOC(=O)/C(=C\Nc1ccc(F)cc1)[N+](=O)[O-]	100377345	FCXJOYZIBGLMGI-JXMROGBWSA-N	254.217	1.919	30	30	CDEC	
C=C(CS(=O)(=O)c1ccccc1)C(=O)OCC	1617511	IPHGVOCQEKWURA-UHFFFAOYSA-N	254.307	1.580	30	30	CDEC	
C=C(C)[C@H](O)Cc1c(O)c(OC)cc2ccc(=O)oc12	13404295	YVVXRQLPQMLRNH-LLVKDONJSA-N	276.288	1.987	30	30	CDEC	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cn[nH]c1	19924855	JIIOPUCUUZDEMZ-ZDUSSCGKSA-N	287.319	1.551	30	30	CDEC	
C=C1C(=O)O[C@H]2C[C@]3(C)O[C@@H](C[C@H]12)C(C)=CC[C@H]3O	223736525	REMRYDQBYVPEAZ-KDBYPZKRSA-N	264.321	1.733	30	30	CDEC	
N#Cc1c(Cl)ccc2ncc(N3CCOCC3)nc12	953068476	RGPJSHDGNGGNRT-UHFFFAOYSA-N	274.711	1.991	30	30	CDEC	
CCOC(=O)[C@H]([C@@H](NC(C)=O)c1ccccc1)[N+](=O)[O-]	2148844	BJNGKXTUASGVCO-RYUDHWBXSA-N	280.280	1.072	30	30	CDEC	
C=CCn1c(-c2ccc(S(N)(=O)=O)cc2)n[nH]c1=S	85144	SIEXIOABZBRLRD-UHFFFAOYSA-N	296.377	1.441	30	30	CDEC	
C=C(C)CC1(C2CCCC2)C(=O)NC(=O)NC1=O	1844374	WROTVYWUIATKTR-UHFFFAOYSA-N	250.298	1.495	30	30	CDEC	
N#Cc1cc(S(=O)(=O)NCC(F)(F)F)ccc1F	71248535	XTMNERAQUITYOY-UHFFFAOYSA-N	282.218	1.538	30	30	CDEC	in-vitro
C=C(C)C(=O)[C@@H]1[C@H]2[C@]3(CC[C@H]1C3(C)C)CNS2(=O)=O	1083814354	RMBRCDYOFRDOME-KLTVKPSUSA-N	283.393	1.486	30	30	CDEC	
CN/C(C)=C(/C(=O)OC)C(=O)c1c(F)cccc1F	100377682	ORPDIXSRKTZREE-JXMROGBWSA-N	269.247	1.814	30	30	CDEC	
C=CCOC[C@]1(C(=O)O)CCN(C(=O)OC(C)(C)C)C1	707288018	LFGVPASIMFBWTH-AWEZNQCLSA-N	285.340	1.901	30	30	CDEC	
COc1cc([C@H](C#N)N2CCOCC2)cc(OC)c1OC	19934787	BTLGYZRULSTWTI-LBPRGKRZSA-N	292.335	1.609	30	30	CDEC	
C#CCO[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O	143421929	BJPBXKJWPNSXPN-BDAKNGLRSA-N	257.286	1.003	30	30	CDEC	
N#C[C@H](CO)Cc1cc([N+](=O)[O-])ccc1N1CCCC1	4336210	SMBDGASUWGZVPP-LLVKDONJSA-N	275.308	1.870	30	30	CDEC	
CC1(C)OB(c2c(O)cc(F)cc2F)OC1(C)C	306485383	NJFSEJRXVMQKOW-UHFFFAOYSA-N	256.057	1.970	30	30	CDEC	
COc1ccc(-c2ccc(/C=N/N3CC(=O)NC3=O)o2)cc1	38880761	WTZOLASFLLOFIE-LZYBPNLTSA-N	299.286	1.841	30	30	CDEC	
C=C(C)C(=O)[C@H]1[C@H]2CC[C@@]3(CNS(=O)(=O)[C@H]13)C2(C)C	1083814351	RMBRCDYOFRDOME-FTUHBYGFSA-N	283.393	1.486	30	30	CDEC	
C=C1C(=O)O[C@@H]2CC(C)=C3CC[C@H](O)[C@]3(C)[C@@H](O)[C@H]12	257412651	FBDSWWUVFCJETK-GEJOOGBSSA-N	264.321	1.326	30	30	CDEC	
COC(=O)CC1([C@H]2CO2)CCN(C(=O)OC(C)(C)C)CC1	675055031	YEPNZLUAQQAEIE-LLVKDONJSA-N	299.367	1.966	30	30	CDEC	
N/C(=N\OC(=O)c1csc([N+](=O)[O-])c1)c1ccccn1	4389955	BAXXMIGKVXUCOS-UHFFFAOYSA-N	292.276	1.529	30	30	CDEC	
O=Cc1ccccc1OCC#CC1(O)CCOCC1	536558952	YXOUQZOCDDVRLR-UHFFFAOYSA-N	260.289	1.423	30	30	CDEC	
CC1=CC(=O)[C@@H](C(=O)CCc2cccc(O)c2)C(=O)O1	1532974	KSORIVRRDUCFKQ-CQSZACIVSA-N	274.272	1.540	30	30	CDEC	
COc1ccccc1NC(=O)C(=CN(C)C)C(C)=O	2265279521	FYOJINWTYOQCMI-UHFFFAOYSA-N	262.309	1.668	30	30	CDEC	
COc1cccc(/C=N/CCC[C@H]2C=NNC2=O)c1O	100241906	SKXUUBHHPYGAQI-UXYFDLPDSA-N	275.308	1.332	30	30	CDEC	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)C=CC(=O)[C@@]21C	3917773	LLQCRTZROWMVOL-JISBIHODSA-N	262.305	1.390	30	30	CDEC	biogenic,in-vitro
C=CCc1c(C)nc(N2CCSCC2)[nH]c1=O	13468230	PTISLMZIZXHYNI-UHFFFAOYSA-N	251.355	1.360	30	30	CDEC	
Cc1ccc(S(=O)(=O)N/N=C/c2nccs2)cc1	173383	IVSUKUDJFRFLMZ-MDWZMJQESA-N	281.362	1.764	30	30	CDEC	
CNC(=O)c1ccc(/C=C2/C(=O)C3CCN2CC3)cc1	33381900	VRSHKQSRAAHLHX-UVTDQMKNSA-N	270.332	1.682	30	30	CDEC	
COc1ccc(OC)c(NC(=O)/C(=N/O)C(C)=O)c1	103830900	IFIZNHNNIXPBEC-SDNWHVSQSA-N	266.253	1.062	30	30	CDEC	
O=S(=O)(OCC(Cl)(Cl)Cl)c1ncc[nH]1	96662739	DCLRQEGHGBFLAQ-UHFFFAOYSA-N	279.532	1.485	30	30	CDEC	
C#CCOC[C@@H](COc1ccc(OC)cc1)OC(N)=O	3632786	IPNXWGYCLQHBMK-ZDUSSCGKSA-N	279.292	1.188	30	30	CDEC	
O=C(CCOCc1ccccc1F)ON1C(=O)CCC1=O	514278344	FKGBAQYPCQKYSX-UHFFFAOYSA-N	295.266	1.340	30	30	CDEC	
c1cc(C[C@H]2CO2)c(OC[C@@H]2CO2)c(C[C@@H]2CO2)c1	2019575	PPEASEWKOGNDKZ-MJBXVCDLSA-N	262.305	1.347	30	30	CDEC	
N#C[C@@H](CO)Cc1cc([N+](=O)[O-])ccc1N1CCOCC1	4336213	QDFRDRRUYOZISV-NSHDSACASA-N	291.307	1.106	30	30	CDEC	
C=C1CC[C@@H]2C(=C)C(=O)O[C@@H]2/C=C(/C)[C@@H](O)C[C@@H]1O	15058777	KQCHEWVHXSAJIA-WYGCVJRWSA-N	264.321	1.492	30	30	CDEC	
NC(=S)N/N=C1\CCOc2ccc(Cl)cc21	13659187	KXIIIXKLZWIYAI-MDWZMJQESA-N	255.730	1.660	30	30	CDEC	
Cn1c(=O)c(C#N)c(-c2cccs2)n2cnnc12	78684	ONLRUMRUWFRURI-UHFFFAOYSA-N	257.278	1.028	30	30	CDEC	
C[C@@]1(CCC#N)N=C(c2ccc([N+](=O)[O-])cc2)OC1=O	39140003	LBIOXCNHZKEDEA-ZDUSSCGKSA-N	273.248	1.961	30	30	CDEC	
Brc1c(N=C2NCCN2)ccc2cn[nH]c12	5202	SGCRPVAWFGYQAS-UHFFFAOYSA-N	280.129	1.506	30	30	CDEC	
C=C1C(=O)O[C@@H]2CC(C)=C3CC[C@H](O)[C@]3(C)[C@H](O)[C@@H]12	85635236	FBDSWWUVFCJETK-NLRWUALESA-N	264.321	1.326	30	30	CDEC	
Cc1ccc(S(=O)(=O)OC[C@@H]2CC[C@@H](O)CO2)cc1	141375321	JWNHPVSTASLHJH-NEPJUHHUSA-N	286.349	1.240	30	30	CDEC	
CS/C(=N/C#N)Sc1ccc(S(N)(=O)=O)cc1	4290416	ADHGVZFHMDXNEX-XFXZXTDPSA-N	287.391	1.626	30	30	CDEC	
C=CC[C@H](N)C(=O)N(C)[C@H](C)[C@H](O)c1ccccc1	32070779	RNCFTTJKJVMSSC-XBFCOCLRSA-N	262.353	1.470	30	30	CDEC	
O=S(=O)(/N=C1\NC[C@@H]2CCC[C@@H]2N1)c1ccccc1	1048176	BPWQCAOUJLNERT-JQWIXIFHSA-N	279.365	1.093	30	30	CDEC	
COCCC/N=C(/S)N/N=C/c1ccc(O)cc1	13657702	FXOVBPVLTRSFIK-NTEUORMPSA-N	267.354	1.638	30	30	CDEC	
CCOc1ccc(NC(C)=O)cc1N(CCO)CCC#N	5316883	RMCDTZNXPUSKTQ-UHFFFAOYSA-N	291.351	1.756	30	30	CDEC	
CCc1ccc(-n2nnnc2/C(=C/N(C)C)C(C)=O)cc1	4369354	FNMXGAGTKXODMI-GXDHUFHOSA-N	285.351	1.716	30	30	CDEC	
CCN1CN=C(SCc2cccc(C#N)c2)NC1	144746	MZQOHXYCDZLQDT-UHFFFAOYSA-N	260.366	1.988	30	30	CDEC	
CCN(CC)c1ncc(C=NNC(N)=S)s1	252448686	ZODRUMRGJGDMQH-UHFFFAOYSA-N	257.388	1.156	30	30	CDEC	
CC(C)N1NC=C2C1=NC(=O)[C@H](C#N)C21CCCC1	136114258	QVVOILXBUKDZRE-JTQLQIEISA-N	258.325	1.738	30	30	CDEC	
CC1(C)OB(c2ccc(O[C@H]3CCOC3)nc2)OC1(C)C	224039127	MWMBUPUWMPNKPY-LBPRGKRZSA-N	291.156	1.549	30	30	CDEC	
Cc1cc(C(C)(C)O)ncc1B1OC(C)(C)C(C)(C)O1	307513795	ZHYMALFTHDWWFV-UHFFFAOYSA-N	277.173	1.917	30	30	CDEC	
N#Cc1ccc(C=NNS(=O)(=O)c2ccccc2)cc1	254302869	FWANZNVPCBFZLT-UHFFFAOYSA-N	285.328	1.871	30	30	CDEC	
COCC(=O)/C(=N\Nc1cccc(Cl)c1)C(=O)OC	4710089	MWXWCZCAFLCOLE-RVDMUPIBSA-N	284.699	1.496	30	30	CDEC	
CN(C)C=NC(=O)c1cc(C(=O)c2ccccc2)c[nH]1	254346171	CVMKBFBFYSXTQT-UHFFFAOYSA-N	269.304	1.976	30	30	CDEC	
O=C(NO)c1ccc2c(c1)CC[C@]1(CCCNC1=O)C2	585164112	HEZUGYDXJAVCEX-OAHLLOKOSA-N	274.320	1.191	30	30	CDEC	
Cc1cc(C)n(NC(=S)NC2CCCC2)c(=O)c1C#N	13658875	KNJIOZNYQBPPLF-UHFFFAOYSA-N	290.392	1.697	30	30	CDEC	
CC1(C)OB(c2cncc(Cl)c2C=O)OC1(C)C	307444356	BUOSIHKHXNBQIX-UHFFFAOYSA-N	267.521	1.847	30	30	CDEC	
C[C@H]1N=C(SCC#N)N2[C@@H](C)N=C(SCC#N)N12	4322552	UWGVBIYGNLFACC-YUMQZZPRSA-N	280.382	1.450	30	30	CDEC	
C=CC/N=C1\NC(=O)[C@H](CC(=O)Nc2ccccc2)S1	3119400	ISTHHJMECKJENY-NSHDSACASA-N	289.360	1.789	30	30	CDEC	
C=CCc1cc(OC)c(OC)c(C(=O)NCCO)c1	3610541	IWPQUPCBUBNYNT-UHFFFAOYSA-N	265.309	1.154	30	30	CDEC	
CC1(C)OB([C@H]2CC(=O)[C@@]23CCOC3)OC1(C)C	2265385295	FGJQHBIEQLFFOG-TVQRCGJNSA-N	252.119	1.828	30	30	CDEC	
CCOC(=O)[C@@H](C#N)c1cc(F)ccc1[N+](=O)[O-]	128573677	OCSBQHCEGUHETN-VIFPVBQESA-N	252.201	1.904	30	30	CDEC	
CC(C)(C)OC(=O)NOc1nc(C#N)c(C#N)nc1Cl	1857790803	UUZUWJYUJJACHZ-UHFFFAOYSA-N	295.686	1.692	30	30	CDEC	
COc1ccc(Br)c(B2OCCO2)c1F	604934421	IEJUAIVUOIWLGE-UHFFFAOYSA-N	274.882	1.339	30	30	CDEC	
CCOC(=O)C(=CNc1cccc(C#N)c1)C(=O)OCC	2161148	VTCVHSVVBDHVIN-UHFFFAOYSA-N	288.303	1.980	30	30	CDEC	
C#Cc1cccc(-n2nnc(C(=O)OCC)c2C)c1	119113	NITCUJUHORIOKZ-UHFFFAOYSA-N	255.277	1.734	30	30	CDEC	
CNC(=O)ON=C(C)c1ccc(OC)cc1OC	254305856	RPERJYZZFNPURX-UHFFFAOYSA-N	252.270	1.784	30	30	CDEC	
O=C1NC(=NO)SC1=Cc1ccccc1-n1cccn1	2265269996	OAXLHJVRJZIGHQ-UHFFFAOYSA-N	286.316	1.821	30	30	CDEC	
N#C/C(=N\O)C(=O)Nc1ccc(C(F)(F)F)cc1	66098661	QCANERAOMDIKFF-LZYBPNLTSA-N	257.171	1.998	30	30	CDEC	
CC(C)(C)OC(=O)CCCCC(=O)ON1C(=O)CCC1=O	725240080	XMOQYFHEYDMGSR-UHFFFAOYSA-N	299.323	1.496	30	30	CDEC	
CCOS(=O)(=O)c1cccc2c1C=CC(=[N+]=[N-])C2=O	44709975	XIIGIARVVBLGRY-UHFFFAOYSA-N	278.289	1.292	30	30	CDEC	
COC(=O)c1nc(B2OC(C)(C)C(C)(C)O2)cs1	203612363	HVQPSZHJQJFUPJ-UHFFFAOYSA-N	269.131	1.229	30	30	CDEC	
CSc1nc(/N=C/N(C)C)n2nc(C)cc2n1	4344783	OXTAWJKUOQKYRI-IZZDOVSWSA-N	250.331	1.376	30	30	CDEC	
C=C1C(=O)O[C@@H]2/C=C(\C)C[C@H](O)/C=C(\C)C[C@@H](O)[C@@H]12	100067283	FGJATCOCAOQTBA-VQWQNFJWSA-N	264.321	1.492	30	30	CDEC	biogenic
S=C(N/N=C/c1ccccn1)N[C@H]1C[C@H]2C=C[C@H]1C2	100088263	FDGNWURDHJXDAX-QZKMCVAUSA-N	272.377	1.844	30	30	CDEC	
Cc1cc(C(=O)N2CCN(c3ncccc3C#N)CC2)no1	19834995	NQIZQKXPFYNOGE-UHFFFAOYSA-N	297.318	1.212	30	30	CDEC	
CN(C)C=Nc1ncc(C(=O)c2c[nH]c(C=O)c2)s1	263626515	YCKRKHVPYYNOSI-UHFFFAOYSA-N	276.321	1.736	30	30	CDEC	
CCCCCCCCOC(=O)CS(=O)(=O)O	100313424	WEDCZSDXINJDDH-UHFFFAOYSA-N	252.332	1.778	30	30	CDEC	
CC(C)(C)OC(=O)NOC(C)(C)COS(C)(=O)=O	334163897	WHOURPJQOYEMCL-UHFFFAOYSA-N	283.346	1.198	30	30	CDEC	
COC(=O)CC1([C@@H]2CO2)CCN(C(=O)OC(C)(C)C)CC1	675055040	YEPNZLUAQQAEIE-NSHDSACASA-N	299.367	1.966	30	30	CDEC	
C=C[C@H](C(=O)O)N1CCC(NC(=O)OC(C)(C)C)CC1	12954804	FWEYZQKQHYBDEE-LLVKDONJSA-N	284.356	1.615	30	30	CDEC	
c1cc(OC[C@@H]2CO2)c(OC[C@H]2CO2)c(OC[C@@H]2CO2)c1	100211000	CAXSADPQQPXXTP-SDDRHHMPSA-N	294.303	1.019	30	30	CDEC	
C[C@]1(CCC#N)N=C(c2ccc([N+](=O)[O-])cc2)OC1=O	39140005	LBIOXCNHZKEDEA-CYBMUJFWSA-N	273.248	1.961	30	30	CDEC	
CC(C)(C)c1cc(NC(=O)CC#N)c(C(N)=O)s1	81860	XOBCKDLUILJHHF-UHFFFAOYSA-N	265.338	1.997	30	30	CDEC	
CCOC(=O)NC(=O)/C(C#N)=N/Nc1ccccc1	3137888	WKJSRUISZVKTOM-MHWRWJLKSA-N	260.253	1.251	30	30	CDEC	
O=C1CCCN1CC#CCN1C[C@H]2CC=CC[C@H]2C1	3634889	ISKILFGLUIDQFS-GASCZTMLSA-N	258.365	1.510	30	30	CDEC	
CC[C@@]12O[C@@H]1[C@@]1(COC(C)(C)O1)[C@H]1OC(C)(C)O[C@H]1C2=O	2265351726	JJFUGFHRRCLJQM-TVXZTZGSSA-N	298.335	1.159	30	30	CDEC	
CCB1OC[C@@H]2OB(CC)O[C@H]2[C@H]2OB(CC)O[C@@H]2CO1	195781474	KNQLSMSGFLJYCH-IWDIQUIJSA-N	295.746	1.126	30	30	CDEC	
C=CCc1cccc(OC[C@H](O)CNC(C)C)c1O	33505958	LKIZXLAYUOQPAS-CYBMUJFWSA-N	265.353	1.858	30	30	CDEC	
OCC1(CO)CS/C(=N\c2ccc(F)c(Cl)c2)N1	13464643	JWKQZIIXYIDCOG-UHFFFAOYSA-N	290.747	1.526	30	30	CDEC	
C[C@H]1N=C(SCC#N)N2[C@H](C)N=C(SCC#N)N12	13464519	UWGVBIYGNLFACC-OCAPTIKFSA-N	280.382	1.450	30	30	CDEC	
O=S(=O)(/N=C(\O)[C@@H]1CCCN1)c1cccs1	44075635	LGJKEXWBLODWJF-ZETCQYMHSA-N	260.340	1.145	30	30	CDEC	
O=C(OC[C@@H]1CO1)c1ccc(OC[C@@H]2CO2)cc1	3080848	WTLNIWWRURSHGY-NEPJUHHUSA-N	250.250	1.020	30	30	CDEC	
Cc1nc2ncc(B3OC(C)(C)C(C)(C)O3)cc2o1	307119190	RNSMOTZMOXHIMU-UHFFFAOYSA-N	260.102	1.830	30	30	CDEC	
N#CCCN1C(=O)C2(OCCO2)[C@H]2CCCC[C@@H]21	4336205	CTOGPIVFCDIABB-QWRGUYRKSA-N	250.298	1.044	30	30	CDEC	
CCOC(=O)CN(/C=N/C#N)c1ccc(OC)cc1	2155549	MJLYINBJANTDCR-XNTDXEJSSA-N	261.281	1.574	30	30	CDEC	
N#Cc1ccccc1OC1CCC(NC(N)=O)CC1	111788640	DBWFLQYTWGONGF-UHFFFAOYSA-N	259.309	1.917	30	30	CDEC	
N/C(=N\OC(=O)c1ccc(Cl)cc1)c1ccno1	4394526	INUNELXUMOMTIP-UHFFFAOYSA-N	265.656	1.805	30	30	CDEC	
Cc1ccc(S(=O)(=O)OCC(C)(C)CO)cc1	141958287	GLIAEEACYRUJKS-UHFFFAOYSA-N	258.339	1.719	30	30	CDEC	
COC(=O)C1=NN(c2c(C)cccc2Cl)C(=O)/C1=N\O	4709659	YJZSWWMRUMOARD-NVNXTCNLSA-N	295.682	1.354	30	30	CDEC	
CC(C)(C)NC(=S)N/N=C/c1cccc(O)c1O	166542	MDSLZCXHOYVCQI-NTUHNPAUSA-N	267.354	1.694	30	30	CDEC	
COc1ccc2c(B3OC(C)(C)C(C)(C)O3)[nH]nc2c1	206043487	ZCYMOJANJJIAJI-UHFFFAOYSA-N	274.129	1.871	30	30	CDEC	
Cc1cc(N=C2C=CC(CN)(CN)C=C2)c(N)cc1N	223768635	CGSIAESWHIRKNU-UHFFFAOYSA-N	271.368	1.262	30	30	CDEC	
N/C(=N\OC(=O)Nc1ccc(Cl)cc1)c1cnccn1	4351284	JQQLERFVMYSXFW-UHFFFAOYSA-N	291.698	1.999	30	30	CDEC	
O=C1CCCN1CC#CCN1C[C@@H]2CC=CC[C@H]2C1	3634891	ISKILFGLUIDQFS-GJZGRUSLSA-N	258.365	1.510	30	30	CDEC	
Cc1ccc(S(=O)(=O)OC[C@H]2CCC(=O)CO2)cc1	141948479	TWOGJQKHLARZJT-GFCCVEGCSA-N	284.333	1.448	30	30	CDEC	
CC(=O)ON1C(C)(C)C=C(COS(C)(=O)=O)C1(C)C	22047060	IAXVRAGHABYUKD-UHFFFAOYSA-N	291.369	1.240	30	30	CDEC	in-vitro
CC(C)[C@H](OC(=O)CS)C(C)(C)COC(=O)CS	38634293	JYUDRJYWUHFMEJ-NSHDSACASA-N	294.438	1.983	30	30	CDEC	
CC1(C)OC[C@@H](C=O)N1C(=O)OCc1ccccc1	34215631	HMOZTZIZWRRDMM-GFCCVEGCSA-N	263.293	1.959	30	30	CDEC	
C=CCNc1ccccc1C(=O)NCC(=O)OCC	2155561	DNFBRYYWWNLHTN-UHFFFAOYSA-N	262.309	1.577	30	30	CDEC