smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
N#C/C(=C/c1cccn1-c1ccccc1)c1cccc([N+](=O)[O-])c1	5028075	DLZUGAZMTOOCHQ-SSZFMOIBSA-N	315.332	4.450	50	50	DIGA	
Fc1ccc(Br)c(CCl)c1Br	263625413	ZRUYWCGUKKOHFL-UHFFFAOYSA-N	302.368	4.090	50	50	DIGA	
N#C/C(=C(/O)c1cccc([N+](=O)[O-])c1)c1nc2ccccc2s1	100439617	UBAQSSOBPFLWII-QINSGFPZSA-N	323.333	4.154	50	50	DIGA	
C[Si](C)(C)O[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C	169747820	RGMZNZABJYWAEC-UHFFFAOYSA-N	310.691	4.110	50	50	DIGA	
Cc1cc(CN(C(=O)CCl)C2CCCC2)c2ccccc2n1	1341509880	PPYMODKALVMWRH-UHFFFAOYSA-N	316.832	4.053	50	50	DIGA	
CC(C)(C)OC(=O)NN(SC(C)(C)C)C(=O)OC(C)(C)C	2555237	MOWYOPQOADUFLA-UHFFFAOYSA-N	320.455	4.110	50	50	DIGA	
C=C1CC(C(=O)N/N=C/c2c3ccccc3cc3ccccc23)C1	274819	ANTVAZYMZWOFSY-LPYMAVHISA-N	314.388	4.409	50	50	DIGA	
O=C(N/N=C/c1ccc(Cl)cc1Cl)Nc1ccccc1	46041	GJPJCLVSUVWDFH-RQZCQDPDSA-N	308.168	4.149	50	50	DIGA	
C=CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C	169998126	VKJSAFNFDZSGDF-UHFFFAOYSA-N	310.513	4.139	50	50	DIGA	in-vitro
O=C(N/N=C/c1cccs1)c1sc2ccccc2c1Cl	66858	WAJLZFGZXCYWPN-LZYBPNLTSA-N	320.826	4.380	50	50	DIGA	
CC(C)(C)OC(=O)n1cc(CBr)c2ccccc21	2559547	NRFDZZBPGMUOQD-UHFFFAOYSA-N	310.191	4.319	50	50	DIGA	
COc1ccc2[nH]c(/C(C#N)=C\c3ccc(SC)cc3)nc2c1	5028308	WBTYKACUZJSTEJ-LCYFTJDESA-N	321.405	4.358	50	50	DIGA	
CCN(CC)c1ccc(/C=C(/C#N)c2ccc3c(c2)OCO3)cc1	16361718	CHYDHOTWJUTXGH-BOPFTXTBSA-N	320.392	4.326	50	50	DIGA	
CC(C)N(Cc1ccccc1-c1ccccn1)C(=O)[C@@H](C)Cl	1875377511	GDWFDQOHANXZJD-CQSZACIVSA-N	316.832	4.113	50	50	DIGA	
CC(/C=C/c1ccccc1)=NNC(=O)[C@@H](C)Nc1ccc(C)cc1	252428161	RQTBIRUIUVVLOE-BWPCQVOCSA-N	321.424	4.001	50	50	DIGA	
CC(/C=C/c1ccccc1)=NNC(=O)[C@H](C)Nc1ccc(C)cc1	252428162	RQTBIRUIUVVLOE-KVHLCRAJSA-N	321.424	4.001	50	50	DIGA	
O=C(Cl)C(CBr)(c1ccccc1)c1ccccc1	44125944	IOSVXGVYNXMUBB-UHFFFAOYSA-N	323.617	4.133	50	50	DIGA	
CCC(C)(C)O[Si](O)(OC(C)(C)CC)OC(C)(C)CC	170161484	ORJFXWYTRPGGRK-UHFFFAOYSA-N	306.519	4.030	50	50	DIGA	
N#CC(C#N)=Cc1cc([N+](=O)[O-])ccc1SC1CCCCC1	42688	OKGKWLQNLVWVQG-UHFFFAOYSA-N	313.382	4.450	50	50	DIGA	
CC[C@H](Br)C(=O)Nc1ccc(Cl)cc1Cl	5673912	YGQFCGGXBPTBGK-ZETCQYMHSA-N	311.006	4.105	50	50	DIGA	
N#C/C(=C\c1cccc(Cl)c1)c1nc(O)c2ccccc2n1	16293491	ZLVDURJQJNDVPT-XYOKQWHBSA-N	307.740	4.053	50	50	DIGA	
CCN(C)c1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1	4726085	YBXZRFMEUJUSKL-NTCAYCPXSA-N	302.381	4.083	50	50	DIGA	
CCCCCCCCCC(=O)N/N=C/c1cccc(OC)c1	102301005	NHSCMNBJOZNWCR-XDJHFCHBSA-N	304.434	4.286	50	50	DIGA	
N#C/C(=C1\SC[C@H](c2ccccc2Cl)S1)n1ccnc1	54965342	ZRTQSJFIDWNVJW-NXXVSJRMSA-N	319.842	4.407	50	50	DIGA	in-vitro
CCC(C)(C)OOC(C)(C)C#C[C@]1(O)C[C@H]2C[C@H]1[C@@H](C)C2(C)C	252694840	QSEHPXZLHGUBIT-DICRZQGBSA-N	322.489	4.338	50	50	DIGA	biogenic
CC[C@H](Br)C(=O)Nc1cccc(Cl)c1Cl	61487713	PQZYEIZMKXXIIS-LURJTMIESA-N	311.006	4.105	50	50	DIGA	
O=C(Nc1cn(Cc2ccccc2)c2ccccc12)[C@@H](F)Cl	2325897801	JJCHYVTVRQWGFW-MRXNPFEDSA-N	316.763	4.163	50	50	DIGA	
CC1(C)[C@H]2CC[C@]1(C)/C(=N\NC(=O)c1ccc(Cl)cc1)C2	12384174	RNUKXTIRNJWGCR-UXYLTIGXSA-N	304.821	4.272	50	50	DIGA	
Fc1cc(Br)cc(Br)c1N=C=S	164858	VDTMHXBNLSMARZ-UHFFFAOYSA-N	310.973	4.085	50	50	DIGA	
C[C@@H](c1ccc(C(F)(F)F)c(Cl)c1)N(C)C(=O)CCl	1875376401	VSXBWRLEYFDTTR-ZETCQYMHSA-N	314.134	4.117	50	50	DIGA	
Cc1cc(C)cc(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)c1	921261990	MSBSAMZQLRLRQT-JJBLJPBOSA-N	304.393	4.088	50	50	DIGA	
Cc1ccsc1/C=N/NC(=O)c1ccc(Cl)c(Cl)c1	439852	NGAYXOVGYOXUMC-FRKPEAEDSA-N	313.209	4.127	50	50	DIGA	
O=S1(=O)[C@@H](Cl)c2ccccc2-c2ccccc2[C@@H]1Cl	1721973	ALUBSPBZSIBRBE-ZIAGYGMSSA-N	313.205	4.257	50	50	DIGA	
CC(C)(C)[Si](C)(C)OCCCNC(=O)OCc1ccccc1	199651857	WISJALBBMBNYKA-UHFFFAOYSA-N	323.509	4.325	50	50	DIGA	
Cc1ccsc1/C=C(/C#N)C(=O)Nc1ccc(Cl)cc1	22130568	HLVHOOVAVLJGDI-FLIBITNWSA-N	302.786	4.256	50	50	DIGA	
Cc1sccc1/C=N/NC(=O)c1ccc(C(C)(C)C)cc1	438097	XPKQVQQZEOWXBT-WOJGMQOQSA-N	300.427	4.118	50	50	DIGA	
BrC(Br)C12CC3CC(CC(C3)C1)C2	3121408	FIMUBZRKVRSPQG-UHFFFAOYSA-N	308.057	4.319	50	50	DIGA	
C[C@H](Cl)C(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2	74941491	NEFPUFIUDSKJSL-UWVGGRQHSA-N	324.877	4.337	50	50	DIGA	
Cn1c(/C(C#N)=C(\O)c2ccccc2Cl)nc2ccccc21	102321277	VJWRLKSCVHNFKB-VBKFSLOCSA-N	309.756	4.177	50	50	DIGA	
Fc1cc(CCl)cc(Br)c1Br	263624651	SHJRLWXYRJEBAF-UHFFFAOYSA-N	302.368	4.090	50	50	DIGA	
N#CC1=C(N)Oc2c(ccc3ccccc23)[C@@H]1c1cccs1	79904	RLDHRFZYYHWZQU-INIZCTEOSA-N	304.374	4.119	50	50	DIGA	aggregator
BrCCOc1ccc(OCc2ccccc2)cc1	8730006	RZVDMCGNBFASBU-UHFFFAOYSA-N	307.187	4.039	50	50	DIGA	
CC(C)N(Cc1ccccc1-c1ccccn1)C(=O)[C@H](C)Cl	1875377510	GDWFDQOHANXZJD-AWEZNQCLSA-N	316.832	4.113	50	50	DIGA	
COc1ccc(Cl)cc1N/C=C(\C#N)c1nc2ccccc2[nH]1	1775488	BRCSONKJRSQUEZ-ZHACJKMWSA-N	324.771	4.201	50	50	DIGA	
COC12c3ccccc3C(c3ccccc31)[C@H](Cl)[C@H]2Cl	3127973	SYKRVNSPZBOOCV-VUROTCPHSA-N	305.204	4.250	50	50	DIGA	
C/C(=N\NC(=O)c1ccoc1C)c1ccc(Cl)c(Cl)c1	232438	OAIMIMFILJNBLP-CAOOACKPSA-N	311.168	4.049	50	50	DIGA	
CC(C)(C)OC(=O)N1CCC(CCCCBr)CC1	12648510	VRSNDRCACPSZIP-UHFFFAOYSA-N	320.271	4.199	50	50	DIGA	in-vitro
Cc1ccccc1C(=O)N/N=C/c1ccc(Cl)cc1Cl	249490	GTUKWTCRFDVUOX-GIJQJNRQSA-N	307.180	4.066	50	50	DIGA	
COc1cc(C(=O)Cl)ccc1OCc1ccccc1Cl	5661221	BGAMIEOPOMVIBI-UHFFFAOYSA-N	311.164	4.307	50	50	DIGA	
Fc1cc(Br)c(N=C=S)c(Br)c1	15444488	HFDLRDHWGQFRAR-UHFFFAOYSA-N	310.973	4.085	50	50	DIGA	
Cc1ccccc1[C@@H]1C(C#N)=C(N)Oc2c1ccc1ccccc21	407987	BXGLMCBCGRCMOC-IBGZPJMESA-N	312.372	4.366	50	50	DIGA	
Cc1ccc2[nH]c(/C(C#N)=C\c3cn(C)c4ccccc34)nc2c1	5028029	QXTLMBISEFDCBY-UVTDQMKNSA-N	312.376	4.427	50	50	DIGA	
Cc1ccc([C@H]2C(C#N)=C(N)Oc3ccc4ccccc4c32)cc1	52202	GJXOFFTYFZCNAH-IBGZPJMESA-N	312.372	4.366	50	50	DIGA	
CC(C)(C)[Si](C)(C)OCc1cc2ncc(/C=N/O)cc2o1	169794224	VPKWSHMFLOHATG-RQZCQDPDSA-N	306.438	4.158	50	50	DIGA	in-vitro
CCc1ccc(/C=N/NC(=O)c2csc(C(C)C)c2)s1	2755016	BHCGEIQRUUUURS-LZYBPNLTSA-N	306.456	4.259	50	50	DIGA	
Fc1cccc(Cl)c1Cn1cc(Cl)c(N=C=S)n1	2536531	FCHWTSUCZCINJA-UHFFFAOYSA-N	302.161	4.112	50	50	DIGA	
COc1ccc(OC)c(/C=C(\C#N)c2nc3ccccc3s2)c1	3901104	ZXSLPBJJQWZHGB-UKTHLTGXSA-N	322.389	4.378	50	50	DIGA	
CC(C)Oc1ccc(/C=C(/C#N)c2ccc(C(=O)O)cc2)cc1	4821037	MEGFPCIWEXBFBX-BOPFTXTBSA-N	307.349	4.236	50	50	DIGA	
C=CCOc1ccc(C(=O)N/N=C/C(C)=C\c2ccccc2)cc1	43761029	XHKHATGQRKLPJU-BAXAEGEVSA-N	320.392	4.071	50	50	DIGA	
C[C@H](Cl)C(=O)N1CCCC[C@H]1c1nc(C(C)(C)C)cs1	1875364482	NDWPUOBQEWWNAK-QWRGUYRKSA-N	314.882	4.122	50	50	DIGA	
C[C@H]1CC(OC(=O)c2ccccc2)C[C@H](C)C1Br	2172718	QLLUZMXTUYLRGP-BCVKRFQSSA-N	311.219	4.042	50	50	DIGA	
CC(C)c1ccc(/C=N/NC(=O)[C@H]2C[C@H]2c2ccccc2)cc1	4473243	FNNINAXHSDHXEC-GCOJUMRASA-N	306.409	4.064	50	50	DIGA	
BrC1=C[C@H]2C[C@@H](c3ccccc32)[C@@H]1Br	101020685	DPBBMSLGWVLCIN-VHRDEZTHSA-N	314.020	4.313	50	50	DIGA	
Cc1nc2ccccc2c2c(NC(=O)CCl)c3ccccc3n12	287088	IOQFFEQBHGTVPM-UHFFFAOYSA-N	323.783	4.126	50	50	DIGA	
C/C(C[C@@H]1CC2=C(CC1(C)C)C(C)(C)CCC2)=N\NC(N)=O	4991218	KRGDUGHZRKPSGI-MQMKENTISA-N	305.466	4.364	50	50	DIGA	
CSC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100020663	GRAIWYLORMNQBX-UHFFFAOYSA-N	323.421	4.301	50	50	DIGA	
[C-]#[N+][C@@H](c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1	95686551	OJTNCTIKOLHDLT-OAHLLOKOSA-N	305.786	4.040	50	50	DIGA	in-vitro
Cc1ccc(/C=N/NC(=O)c2csc3ccccc23)s1	2763869	ZSHCRMULYRYWIK-LZYBPNLTSA-N	300.408	4.035	50	50	DIGA	
Cc1cccc2c1-c1c(C)cccc1[C@@H](Cl)S(=O)(=O)C2	1721998	JLYBDWMZNOZYKL-INIZCTEOSA-N	306.814	4.136	50	50	DIGA	
CCCCCCSC1=C(C#N)[C@H](c2ccc(C)o2)CC(=O)N1	8969894	GZQWTMNUGUESAA-CYBMUJFWSA-N	318.442	4.240	50	50	DIGA	
Cc1cccc(O[C@H](C)C(=O)N/N=C/c2ccc(C(C)C)cc2)c1	137043	XEVMSTDIAJDVCJ-WMRWHDLOSA-N	324.424	4.036	50	50	DIGA	
FC(F)Oc1c(Cl)ccc(Cl)c1CBr	263623728	KERSTUQEJCBJHK-UHFFFAOYSA-N	305.933	4.490	50	50	DIGA	
N#C/C(=C\c1cccs1)c1nc(O)c2cc(Cl)ccc2n1	4426928	CMDPZMPZMMCYRP-RMKNXTFCSA-N	313.769	4.114	50	50	DIGA	
CC(/C=N/NC(=O)c1ccncc1)=C\c1ccc(C(C)C)cc1	262855	BGXICZQLJUQGEJ-XLLHXKPXSA-N	307.397	4.024	50	50	DIGA	
CSc1sc(C)cc1/C=N/NC(=O)c1ccccc1Cl	260636	KCWZYPKBQSVDHT-LZYBPNLTSA-N	324.858	4.196	50	50	DIGA	
CSc1ccc(NC(=O)Oc2ccc([N+](=O)[O-])c(C)c2)cc1	2156124	SJQHXUNKVDKSAM-UHFFFAOYSA-N	318.354	4.236	50	50	DIGA	
Cc1cc(/C=C(/C#N)C(=O)O)c(C)n1-c1cccc2ccccc12	12504679	WOQDKUQIEVTMTC-BOPFTXTBSA-N	316.360	4.239	50	50	DIGA	
N#CC1=C(N)Oc2cc3ccccc3cc2[C@H]1c1ccc(F)cc1	4089780	MWYXXQPGVBHJGF-LJQANCHMSA-N	316.335	4.197	50	50	DIGA	
C=C[Si](O/N=C(\C)CC)(O/N=C(\C)CC)O/N=C(\C)CC	195764048	WXWYJCSIHQKADM-ZNAKCYKMSA-N	313.474	4.058	50	50	DIGA	in-vitro
CC(C)[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1CCC(=O)C[C@@H]1O	169833278	CDBIOQBONIBUEQ-JYJNAYRXSA-N	314.542	4.011	50	50	DIGA	
Cc1cc2nc(/C(C#N)=C/c3ccc([N+](=O)[O-])cc3)[nH]c2cc1C	4821332	YJSUXHZELPKJCX-NTEUORMPSA-N	318.336	4.152	50	50	DIGA	
CC(C)=CCC/C(C)=C/C=N/NC(=O)c1ccc([N+](=O)[O-])cc1	2835825	KILWMCDGYWJBGS-JOEZZVDMSA-N	315.373	4.003	50	50	DIGA	
CCc1ccc([C@H]2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	19761981	UTCBNEKLZHKTHN-IBGZPJMESA-N	320.436	4.377	50	50	DIGA	
CSc1ccc(/C=C(\C#N)c2nc(O)c3ccccc3n2)cc1	8568484	NCLFMLAPUSKYRV-JLHYYAGUSA-N	319.389	4.121	50	50	DIGA	
CC1=C(C#N)[C@H](c2ccc(C)cc2)C2=C(CC(C)(C)CC2=O)N1	19912113	NNIPDAFVQDHEIJ-SFHVURJKSA-N	306.409	4.123	50	50	DIGA	
N#C/C(=C\c1cc2c(cc1Cl)OCO2)c1ccc(C#N)cc1	528336	HJAJTMUOMUUABQ-LHHJGKSTSA-N	308.724	4.005	50	50	DIGA	
ClC[C@@H]1[C@@H](CCl)[C@H]2C=C[C@@H]1[C@@H](CCl)[C@H]2CCl	242437299	BXESXWMKHIKDLA-ROUNHJLISA-N	302.072	4.222	50	50	DIGA	
C/C(=N\NC(=O)c1ccoc1C)c1ccc(-c2ccccc2)cc1	232429	IKMNCURPUOSAFJ-KGENOOAVSA-N	318.376	4.409	50	50	DIGA	
CCC(/C=C1\Sc2ccc(OC)cc2N1CC)=C(C#N)C#N	408655	DJEOISQRZYCTKC-IUXPMGMMSA-N	311.410	4.222	50	50	DIGA	
Cc1ccccc1C(=O)NN(c1ccccc1)c1ccccc1	255712	ZBFLZTGLTNZBIK-UHFFFAOYSA-N	302.377	4.478	50	50	DIGA	
CC(=O)CC[C@H](C=O)[C@@H](CO[Si](C)(C)C(C)(C)C)C(C)C	169833297	XMHICJFXIVWDME-CVEARBPZSA-N	314.542	4.465	50	50	DIGA	
CC1=C(C#N)C(c2ccc(Cl)cc2Cl)C(C#N)=C(C)N1	19690573	ITIINGGEEJDRDJ-UHFFFAOYSA-N	304.180	4.275	50	50	DIGA	
Cc1ccc([C@H]2C(C#N)=C(N)Oc3c2ccc2ccccc32)s1	389914	AVSAJDURHACMJY-QGZVFWFLSA-N	318.401	4.428	50	50	DIGA	
Cc1cc(/C=C(/C#N)c2ccc(Br)cc2)c(C)n1C	15769135	BMXDKIPIRHHIFO-DHDCSXOGSA-N	315.214	4.469	50	50	DIGA	
O=[N+]([O-])c1ccc(SSc2ccc([N+](=O)[O-])cc2)cc1	1679967	KWGZRLZJBLEVFZ-UHFFFAOYSA-N	308.340	4.302	50	50	DIGA	biogenic
COc1cccc(/C=C(\C#N)c2nc3ccccc3s2)c1OC	4040031	BMLFYWHZDUSSLK-JLHYYAGUSA-N	322.389	4.378	50	50	DIGA	
BrCCOc1ccccc1CCc1ccccc1	141605195	RSVXRLUSSUZVDL-UHFFFAOYSA-N	305.215	4.246	50	50	DIGA	
C=CCOc1ccccc1/C=C(/C#N)c1nc2ccccc2[nH]1	12343926	XEFMOQVAPQYLHT-QINSGFPZSA-N	301.349	4.192	50	50	DIGA	
C[C@H](Br)C(=O)c1ccc(OCc2ccccc2)cc1	2147156	LSQLSCUJBXFBRB-LBPRGKRZSA-N	319.198	4.232	50	50	DIGA	in-vitro
CSc1ccc(/C=C(/C#N)c2nc(O)c3ccccc3n2)cc1	33931155	NCLFMLAPUSKYRV-RAXLEYEMSA-N	319.389	4.121	50	50	DIGA	
CCOC(=O)c1cc(Cc2ccccc2)sc1N=C=S	2537454	QNVDXULLEWHQCI-UHFFFAOYSA-N	303.408	4.250	50	50	DIGA	
COc1cccc(-c2cccc(CBr)c2)c1OC	144504932	FJWHMHLLBSMHRC-UHFFFAOYSA-N	307.187	4.266	50	50	DIGA	
CC(C)(C)[Si](C)(C)OCCCCI	170172054	INGJYKISFRSCQV-UHFFFAOYSA-N	314.283	4.223	50	50	DIGA	in-vitro
CC(C)c1cc(C(=O)N/N=C/c2ccc(Cl)s2)cs1	2749476	REHOJWWWIZSMSJ-GIDUJCDVSA-N	312.847	4.350	50	50	DIGA	
CCOP(=O)(OCC)[C@@H](O[Si](C)(C)C)c1cccnc1	195813053	MRJGRIMRLVVZCW-CYBMUJFWSA-N	317.398	4.198	50	50	DIGA	
O=C(NN=C1C[C@H]2CC[C@H]1C2)c1sc2ccccc2c1Cl	252445462	KRCOZMMTYYJFFV-UWVGGRQHSA-N	318.829	4.461	50	50	DIGA	
Cc1ccc(NNC(=O)C(c2ccccc2)c2ccccc2)cc1	612489	BFHWWTZZHLQVJC-UHFFFAOYSA-N	316.404	4.270	50	50	DIGA	
C/C(=N\NC(=O)c1cc2ccccc2cc1O)c1ccc(C)cc1	95406	XQNMIZTZLLPCSN-KGENOOAVSA-N	318.376	4.008	50	50	DIGA	
FC(F)(F)c1cc(Br)ccc1CBr	82864444	KYIYLQNLZYNVQY-UHFFFAOYSA-N	317.930	4.363	50	50	DIGA	in-vitro
COc1ccc(/C(C#N)=C\C=C\c2ccccc2[N+](=O)[O-])cc1	4531488	XOWXKLXPWZETEK-ZGCWVLQWSA-N	306.321	4.224	50	50	DIGA	
O=C(Cl)c1cc(-c2cccnc2)nc2c(Cl)cccc12	40451303	GSSCNNOLTJLFQH-UHFFFAOYSA-N	303.148	4.329	50	50	DIGA	
Cc1ccc([C@H](NC(=O)c2ccccc2)C(Cl)Cl)cc1	4957894	IZCPYBARQCLECB-AWEZNQCLSA-N	308.208	4.270	50	50	DIGA	
O=C(CCl)O[C@@H](c1ccc2ccccc2c1)C(F)(F)F	5605145	JCWJQPQITFHDAJ-ZDUSSCGKSA-N	302.679	4.225	50	50	DIGA	
COc1ccc(Cl)cc1/C=C(/C#N)c1nc2ccccc2[nH]1	4726065	JJOUNSPMZCQHNV-WQLSENKSSA-N	309.756	4.289	50	50	DIGA	
N#C/C(=C\c1ccc(-c2c(Cl)cccc2Cl)o1)C(N)=S	80017	SYQINGKQJGRIPH-SOFGYWHQSA-N	323.204	4.446	50	50	DIGA	
N#C/C(=C\c1ccccc1)c1nc(O)c2cc(Cl)ccc2n1	4426914	UGJPUYJKBGVSDR-XYOKQWHBSA-N	307.740	4.053	50	50	DIGA	
Cc1cccc2c1-c1c(C)cccc1[C@H](Cl)S(=O)(=O)C2	4973178	JLYBDWMZNOZYKL-MRXNPFEDSA-N	306.814	4.136	50	50	DIGA	
BrCC12CC=CCC1(CBr)CC=CC2	101037972	YALJHAOKWLTYNO-UHFFFAOYSA-N	320.068	4.449	50	50	DIGA	
COC(=O)c1ccc(Oc2ccc(CBr)cc2)cc1	146002532	JGAUTBVMGWBVDY-UHFFFAOYSA-N	321.170	4.160	50	50	DIGA	
Cc1cc(OC(=O)Nc2ccccc2Cl)ccc1[N+](=O)[O-]	1640181	RXOJAEQKTQDZQV-UHFFFAOYSA-N	306.705	4.168	50	50	DIGA	
CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CCl)c2C#N)C1	2755395	PEEKNLQAZHHZIQ-JTQLQIEISA-N	324.877	4.338	50	50	DIGA	in-vitro
O=C(NNc1ccc(C(F)(F)F)cc1)c1ccc(Cl)s1	153793402	FOISXGKMOLFAIY-UHFFFAOYSA-N	320.723	4.177	50	50	DIGA	
N#CC1=C(n2cccc2)OC2=C(C(=O)CCC2)[C@H]1c1cccs1	1383251	ZNEDOLFTTWNNPD-MRXNPFEDSA-N	322.389	4.063	50	50	DIGA	
CC[C@@H](C(=O)OC(=O)[C@H](CC)c1ccccc1)c1ccccc1	100102791	NMVCQWBTTHDUQD-QZTJIDSGSA-N	310.393	4.444	50	50	DIGA	
N#CC1=C(n2cccc2)OC2=C(C(=O)CCC2)[C@@H]1c1ccsc1	4753271	FDKLDTBGJBNHIF-MRXNPFEDSA-N	322.389	4.063	50	50	DIGA	
CC(C)c1ccc(/C=N/NC(=O)[C@@H]2C[C@@H]2c2ccccc2)cc1	1057027	FNNINAXHSDHXEC-MULLOCEMSA-N	306.409	4.064	50	50	DIGA	
N#CC(CCBr)(c1ccccc1)c1ccccc1	155164	IGYSFJHVFHNOEI-UHFFFAOYSA-N	300.199	4.281	50	50	DIGA	in-vitro
CCN(CCCl)CCOc1ccccc1-c1ccccc1	33648809	IIHVSAAUYPTBIX-UHFFFAOYSA-N	303.833	4.293	50	50	DIGA	
Fc1c(F)c(C(F)(F)F)c(F)c(F)c1CBr	2556967	WKPYRDRWTNJBQI-UHFFFAOYSA-N	310.994	4.157	50	50	DIGA	in-vitro
COC(=O)c1ccc(-c2cccc(CBr)c2)cc1	91301903	JURYFRQHXNQEHV-UHFFFAOYSA-N	305.171	4.035	50	50	DIGA	in-vitro
COc1ccc(C(=O)NN=C2CCC(C(C)(C)C)CC2)cc1	5379563	HUYIQPBZEDGLGA-UHFFFAOYSA-N	302.418	4.017	50	50	DIGA	
COc1ccc(/C=C(/C#N)c2nc3c(s2)C[C@H](C)CC3)cc1	15856914	LRYQSFUOUXSKSC-XTCQQWIJSA-N	310.422	4.341	50	50	DIGA	
CCOc1ccc(/C=C(\C#N)C(=O)N[C@@H](C)CC)c2ccccc12	2970266	LJNOLCVUWGBECP-AOHITCTBSA-N	322.408	4.060	50	50	DIGA	
ClCc1nc(-c2ccc(OCc3ccccc3)cc2)no1	34797580	SKQJNKCXEAWCGM-UHFFFAOYSA-N	300.745	4.054	50	50	DIGA	
CCOC(=O)/C(C#N)=C/c1cc(-c2ccc(F)cc2)cs1	4541760	SIXXULPXEDFZDQ-KPKJPENVSA-N	301.342	4.024	50	50	DIGA	
COc1ccc(/C=C(/C#N)c2nc3cc(C)ccc3[nH]2)c(C)c1	5028012	AZOYRWPZBPUDMK-GDNBJRDFSA-N	303.365	4.253	50	50	DIGA	
Cc1ccc(P(=O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1	95705621	SPKBYIYIZQARNX-UHFFFAOYSA-N	320.372	4.251	50	50	DIGA	
O=[N+]([O-])c1cccc(SSc2cccc([N+](=O)[O-])c2)c1	1675021	ODOFDWDUSSFUMN-UHFFFAOYSA-N	308.340	4.302	50	50	DIGA	in-vitro
CCOc1cc(C(=O)Cl)ccc1OCc1cccc(C)c1	40451519	KMLCXJRBYRXBTP-UHFFFAOYSA-N	304.773	4.352	50	50	DIGA	
CCc1ccc(/C=N/NC(=O)c2csc(C)c2CC)s1	373874	MVEVIFUSFSACPZ-LZYBPNLTSA-N	306.456	4.007	50	50	DIGA	
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CCCl)c2C#N)C1	5383753	RCAWADXUNHRCME-JTQLQIEISA-N	324.877	4.338	50	50	DIGA	
Fc1cc(Br)c(Br)cc1N=C=S	15444494	VYXXISRASKPENR-UHFFFAOYSA-N	310.973	4.085	50	50	DIGA	
CCOc1ccccc1/C=C(\C#N)c1nc2cc(C)ccc2[nH]1	4714169	XGTNVYASEJTGBX-RVDMUPIBSA-N	303.365	4.334	50	50	DIGA	
O=C(Cc1ccccc1)N(Nc1ccccc1)c1ccccc1	71766983	LGLXDMSZZJWGIC-UHFFFAOYSA-N	302.377	4.289	50	50	DIGA	
CC(C)c1ccc(/C=N/NC(=O)c2cccc(Cl)c2)cc1	95352	FWQKTZCKWQLAQJ-YBFXNURJSA-N	300.789	4.227	50	50	DIGA	
ClCc1nc(-c2ccccc2OCc2ccccc2)no1	16696942	SJLZOMXBWWIIOU-UHFFFAOYSA-N	300.745	4.054	50	50	DIGA	
ClC[C@@H]1C2C=CC([C@H]1CCl)[C@@H](CCl)[C@@H]2CCl	141384376	BXESXWMKHIKDLA-IVWMKOAXSA-N	302.072	4.222	50	50	DIGA	
Fc1c(Cl)cc(Br)c(F)c1CBr	1857783603	BEXNFBZAFCAQBG-UHFFFAOYSA-N	320.358	4.276	50	50	DIGA	
Cc1ccc([C@H]2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1	210904	VOWWIDJXXXPMDR-LJQANCHMSA-N	312.372	4.366	50	50	DIGA	
CCCOc1ccc(C(=O)N/N=C/C(C)=C\c2ccccc2)cc1	43639799	GIQZKRXMKNAPJG-BAXAEGEVSA-N	322.408	4.295	50	50	DIGA	
CC(C)c1cc(C(=O)N/N=C2\CCCc3ccccc32)cs1	17032539	HJOPMCLYQFIOLW-KNTRCKAVSA-N	312.438	4.342	50	50	DIGA	
C[C@@H](NC(=O)/C(C#N)=C/c1ccccc1Cl)c1ccccc1	227203	SCFRLFDVJJZFMV-KWWJGWKXSA-N	310.784	4.124	50	50	DIGA	
ClC[C@H]1[C@@H]2C=C[C@H]([C@H]1CCl)[C@@H](CCl)[C@@H]2CCl	242437298	BXESXWMKHIKDLA-IXXAWXHISA-N	302.072	4.222	50	50	DIGA	
CCCOc1ccccc1/C=C(/C#N)c1ccc([N+](=O)[O-])cc1	16051017	NJCAJOIOAFMSLB-VBKFSLOCSA-N	308.337	4.448	50	50	DIGA	
CCOc1cc(C(=O)Cl)ccc1OCc1ccccc1F	40451538	KHNYUFIGSIKARY-UHFFFAOYSA-N	308.736	4.182	50	50	DIGA	
Cc1ccc(SCCN/C=C(\C#N)c2nc(C)cs2)cc1	2332237315	JVKNJHOPVLQCRO-GXDHUFHOSA-N	315.467	4.006	50	50	DIGA	
O=C(c1ccccc1)[C@@H](Cl)C[C@H](Cl)C(=O)c1ccccc1	501107	OPZOHGNVDPKVGX-GJZGRUSLSA-N	321.203	4.357	50	50	DIGA	
O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)Cl	138698	FHJOTQLQLNBGDA-UHFFFAOYSA-N	306.498	4.101	50	50	DIGA	
N#C/C(=C/c1cc2c(cc1Cl)OCO2)c1ccc(F)cc1	4739639	NFJWLTCVQUSNBT-XGICHPGQSA-N	301.704	4.272	50	50	DIGA	
O=C1OC(=O)[C@H]2C=Cc3c4c5c(cccc5c5ccc1c2c35)CC=C4	390835868	CSADPQLVSYQHGB-KRWDZBQOSA-N	324.335	4.370	50	50	DIGA	
[C-]#[N+][C@@H](c1ccc(F)cc1Cl)S(=O)(=O)c1ccc(C)cc1	101171991	FCFMNPADFLJKRH-OAHLLOKOSA-N	323.776	4.179	50	50	DIGA	
ClCCc1cc2ccc(Br)cc2nc1Cl	32099340	RAPFUVRBDXXAHY-UHFFFAOYSA-N	305.002	4.432	50	50	DIGA	
[C-]#[N+][C@@H](c1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1	100058521	SFOOCPOWQRFRDQ-OAHLLOKOSA-N	305.786	4.040	50	50	DIGA	
C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C	169747811	YFCGDEUVHLPRCZ-UHFFFAOYSA-N	310.691	4.110	50	50	DIGA	in-vitro
C/C(=N\NC(=O)c1ccccc1F)c1ccc2ccccc2c1	5010252	IOJIPUGKYYOMAK-FYJGNVAPSA-N	306.340	4.133	50	50	DIGA	
CCOc1cc(C(=O)Cl)ccc1OCc1ccc(F)cc1	40451514	JSYROGMPZXMVDX-UHFFFAOYSA-N	308.736	4.182	50	50	DIGA	
Cc1ccsc1/C=N/NC(=O)c1csc2c1CC[C@@H](C)C2	2735785	WFCZKFGGQFWJRM-UWOUAGFBSA-N	318.467	4.007	50	50	DIGA	
C#CCOc1ccc(OC)cc1/C=C(/C#N)c1ccc(Cl)cc1	16346650	XQQVVNIRFCEXMV-WJDWOHSUSA-N	323.779	4.425	50	50	DIGA	
Cc1occc1C(=O)N/N=C/c1cccc(Oc2ccccc2)c1	228199	CWRYQGMNSPILCZ-DEDYPNTBSA-N	320.348	4.144	50	50	DIGA	
CCOP(=O)(CCCCCCBr)OCC	2508218	HIQKURBMYMZOMF-UHFFFAOYSA-N	301.161	4.208	50	50	DIGA	
O=C(NN=C1CCCCCCCCCCC1)c1cccnc1	276586	ZBRQVVMTFOOYET-UHFFFAOYSA-N	301.434	4.472	50	50	DIGA	
C/C(=N/NC(=O)c1cccc(Cl)c1)c1ccccc1Cl	12342907	CRBZJWMMSCGRJX-ZDLGFXPLSA-N	307.180	4.147	50	50	DIGA	
COc1ccc(/C(Cl)=C(\C=O)c2ccc(OC)cc2)cc1	12558529	VNRALGZMXHFBPG-MSUUIHNZSA-N	302.757	4.010	50	50	DIGA	in-vitro
COc1ccc(/C=C(/C#N)c2nc3c(s2)C[C@@H](C)CC3)cc1	15856917	LRYQSFUOUXSKSC-GVIGZQTCSA-N	310.422	4.341	50	50	DIGA	
O=C(N/N=C/c1ccc2ccccc2c1)c1ccc(Cl)cc1	283216	XCQOCKXVVFUXSZ-UDWIEESQSA-N	308.768	4.257	50	50	DIGA	
CCCCOc1ccc(C(=O)N/N=C/c2ccc(C)cc2C)cc1	2903510	POMPLBVPSHHIRH-KGENOOAVSA-N	324.424	4.246	50	50	DIGA	
BrCCCCOc1ccccc1Br	4291181	DTQMNVGKPXPAFP-UHFFFAOYSA-N	308.013	4.003	50	50	DIGA	
CC[C@H](Br)C(=O)Nc1ccc(Cl)c(Cl)c1	61487625	NQNRIFVEKSFDMB-ZETCQYMHSA-N	311.006	4.105	50	50	DIGA	
O=C(N/N=C/C=C/c1ccccc1)c1csc2ccccc12	2103638	FDZHKCAQKNWBGR-YKIVCEQRSA-N	306.390	4.330	50	50	DIGA	
Clc1cc(Cl)c(OCCBr)c(Cl)c1	20518836	GFLHGSIWKATBCA-UHFFFAOYSA-N	304.398	4.421	50	50	DIGA	
CCCCCCCCCC(=O)N/N=C/c1cccc([N+](=O)[O-])c1	1740041	ZULIIRLSKGZRRA-NBVRZTHBSA-N	319.405	4.186	50	50	DIGA	
CCc1ccc(NC(=O)/C(C#N)=C/c2ccc(CC)s2)cc1	6709123	ULDRMIZAQIHRHT-SDNWHVSQSA-N	310.422	4.419	50	50	DIGA	
Cc1ccncc1N/C=C(\C#N)c1nc(-c2ccccc2)cs1	1875256049	KSZHFDWEMHTYTA-XNTDXEJSSA-N	318.405	4.490	50	50	DIGA	
C/C(=N\NC(=O)c1cccc(C)c1)c1ccc2ccccc2c1	284598	UBCLBKPWXNZNQL-RCCKNPSSSA-N	302.377	4.302	50	50	DIGA	
Cc1ccc(/C=N/NC(=O)c2ccc(-c3ccccc3)cc2)o1	54713	CJRHVDHTAHKRBB-DEDYPNTBSA-N	304.349	4.019	50	50	DIGA	
Cc1ccc(/C=N/NC(=O)c2csc(C)c2-c2ccccc2)o1	2784911	WKMKNSODHOZTCD-VXLYETTFSA-N	324.405	4.389	50	50	DIGA	
O=C(Cl)c1cc(-c2ccccn2)nc2c(Cl)cccc12	40451310	YCKYLPZNVQCUBB-UHFFFAOYSA-N	303.148	4.329	50	50	DIGA	
CC(C)(C)[Si](C)(C)OCc1cc2ncc(C(=O)O)cc2o1	169794223	LPAAHOPBWVHPDY-UHFFFAOYSA-N	307.422	4.048	50	50	DIGA	in-vitro
CCOC(=O)/C(C#N)=C/c1ccc(-c2ccccc2Cl)o1	48129	ZKISAJHXCFKKHS-PKNBQFBNSA-N	301.729	4.070	50	50	DIGA	
O=C1OC(=O)c2ccc(Sc3ccccc3)c3cccc1c23	100817697	AKJAMPYYZKXELD-UHFFFAOYSA-N	306.342	4.302	50	50	DIGA	
CC#CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101011025	HIAVJJIQWLLCOL-UHFFFAOYSA-N	315.376	4.004	50	50	DIGA	
Cc1ccccc1P(=O)(c1ccccc1C)c1ccccc1C	100694356	VGSVITFVAXDZAL-UHFFFAOYSA-N	320.372	4.251	50	50	DIGA	
CCCCCCCCCC(=O)N/N=C/c1ccccc1OC	102301092	XGAALNSRDHBVBY-XDJHFCHBSA-N	304.434	4.286	50	50	DIGA	
N#C/C(=C/c1ccc(N2CCOCC2)cc1)c1ccccc1Cl	5065268	PFIOOUABZBUACG-SSZFMOIBSA-N	324.811	4.241	50	50	DIGA	
N#CSCCCCCOc1ccc(Br)cc1	2885654	CCMQXMXTWRMJLD-UHFFFAOYSA-N	300.221	4.212	50	50	DIGA	
COc1ccc(-c2csc(/C(C#N)=C/c3ccco3)n2)cc1	3997727	DZYBOCKWMRGFHZ-UKTHLTGXSA-N	308.362	4.476	50	50	DIGA	
[O-][n+]1c(CCl)nc2ccc(Cl)cc2c1-c1ccccc1F	71770615	HKJMWTDLQYSQDH-UHFFFAOYSA-N	323.154	4.067	50	50	DIGA	
CCOP(=O)(OCC)[C@H](O[Si](C)(C)C)c1cccnc1	195813052	MRJGRIMRLVVZCW-ZDUSSCGKSA-N	317.398	4.198	50	50	DIGA	
N#CSc1c(NC(=O)c2ccccc2)sc2c1CCCC2	53357	YAWCUSGSEQWZJW-UHFFFAOYSA-N	314.435	4.452	50	50	DIGA	
O=C(N/N=C/CCc1ccccc1)c1ccc(Cl)c(Cl)c1	5009954	NLSCKNKIANTMIF-VXLYETTFSA-N	321.207	4.342	50	50	DIGA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)NN	257345551	AZWXSMHPQPDSSW-UTNZCHACSA-N	318.505	4.025	50	50	DIGA	
N#CC(C#N)=C(CSc1nc2ccccc2[nH]1)c1ccccc1	124395	FRHZAQUQGOYCPX-UHFFFAOYSA-N	316.389	4.156	50	50	DIGA	
Cc1ccsc1/C=N/NC(=O)c1csc2c1CC[C@H](C)C2	2735786	WFCZKFGGQFWJRM-JVDJPWEPSA-N	318.467	4.007	50	50	DIGA	
O=P(COc1ccccc1)(c1ccccc1)c1ccccc1	2900637	BMKJQPBLOVRKFM-UHFFFAOYSA-N	308.317	4.037	50	50	DIGA	
O=C(CCl)c1ccc(-c2ccc(C(=O)CCl)cc2)cc1	59719772	YOYXBIYTAIBMBT-UHFFFAOYSA-N	307.176	4.197	50	50	DIGA	
O=C(Cl)c1cc(-c2ccncc2)nc2c(Cl)cccc12	40451296	JPAQKLJUXZHMCJ-UHFFFAOYSA-N	303.148	4.329	50	50	DIGA	
O=C(Nc1cc(Cl)c(Cl)cc1Cl)OCCCl	2162142	BXIFHAVHCAWULU-UHFFFAOYSA-N	302.972	4.434	50	50	DIGA	
Cc1cccc(OCC(=O)NN=C2CCC(C(C)(C)C)CC2)c1	4372627	QZZAQOPZQRERTB-UHFFFAOYSA-N	316.445	4.082	50	50	DIGA	
CC(C)N(C(C)C)P(=O)(c1ccccc1)c1ccccc1	3181346	DOUWMTROIMIUBU-UHFFFAOYSA-N	301.370	4.034	50	50	DIGA	biogenic
N#C/C(=C/c1cccc(Br)c1)c1ccc(C#N)cc1	16386093	JYNIOMMZHQTFNA-NVNXTCNLSA-N	309.166	4.385	50	50	DIGA	
N#C/C(=C/c1c(F)cccc1Cl)c1cccc([N+](=O)[O-])c1	16384060	RQRRLNDTJWADBP-FLIBITNWSA-N	302.692	4.451	50	50	DIGA	
N#CC1=C(N)Oc2c(sc3ccccc23)[C@H]1c1cccs1	445710	XLWSDDQNOHZUPS-CYBMUJFWSA-N	310.403	4.181	50	50	DIGA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@H]1CC[C@@H]2C(=O)NN	257345550	AZWXSMHPQPDSSW-UBOBUHSGSA-N	318.505	4.025	50	50	DIGA	
FC(F)(F)c1ccc(Pc2ccc(C(F)(F)F)cc2)cc1	2381422	LLJITAAISCMRAR-UHFFFAOYSA-N	322.188	4.354	50	50	DIGA	
CC(C)(C#N)c1cc(CBr)cc(C(C)(C)C#N)c1	21986320	IHXHGCDOJLOZML-UHFFFAOYSA-N	305.219	4.184	50	50	DIGA	in-vitro
O=C(N/N=C/[C@H]1C[C@H]2CC[C@H]1C2)c1ccc(Cl)c(Cl)c1	101820868	UEGQHEUVZMGNTE-PJHXFRKRSA-N	311.212	4.145	50	50	DIGA	
C/C(=N\NC(=O)c1ccccc1Cl)c1ccc(C)cc1C	4948237	MWOKBZYQSHKCCL-CPNJWEJPSA-N	300.789	4.111	50	50	DIGA	
CC(C)(C)[Si](C)(C)OC[C@@H]1CCN(c2cccc(F)n2)C1	169794138	OBODMQKCOATHFD-CYBMUJFWSA-N	310.489	4.069	50	50	DIGA	in-vitro
Cc1ccc(C(C)C)c(OCC(=O)NN=C2CCC(C)CC2)c1	4372535	HOMLWUVGJQTNKU-UHFFFAOYSA-N	316.445	4.180	50	50	DIGA	
CCCC[C@H](CC)COC(=O)/C(C#N)=C/c1ccc(OC)cc1	5193468	OANCBBZDLGRVNU-YSKWHIJTSA-N	315.413	4.362	50	50	DIGA	
CC(C)(C)[Si](C)(C)O[C@H]1C=CC(=O)[C@@H]1OCc1ccccc1	169835649	JYIDTNICXMISMB-IRXDYDNUSA-N	318.489	4.101	50	50	DIGA	
O=C(Cl)c1cc(-c2ccncc2)nc2ccc(Cl)cc12	40451295	IZAGOAQITJATQJ-UHFFFAOYSA-N	303.148	4.329	50	50	DIGA	
CCCOc1ccc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)cc1	1791272	XYYWLBMPUWQRPB-FOWTUZBSSA-N	308.337	4.448	50	50	DIGA	
N#C/C(=C/c1cccc2ccccc12)C(=O)Nc1ccc(O)cc1	1083886	KVVWFDRUQBYSLX-VBKFSLOCSA-N	314.344	4.091	50	50	DIGA	
C/C(=N\NC(=O)c1ccc(F)cc1)c1ccc2ccccc2c1	12343204	IDUWZXDQQUPYMW-FYJGNVAPSA-N	306.340	4.133	50	50	DIGA	
FC(F)Oc1cc(Cl)c(Cl)cc1CBr	263624263	OUVVAIMBBPZDIJ-UHFFFAOYSA-N	305.933	4.490	50	50	DIGA	
N#C/C(=C/c1c[nH]c2ccccc12)C(=O)Nc1ccc(Cl)cc1	229613	KEHRWEWDPHTETP-XFXZXTDPSA-N	321.767	4.367	50	50	DIGA	
COc1ccc2nc(/C(C#N)=C\c3c[nH]c4ccccc34)[nH]c2c1	51012434	HKNYHLXOZRZXLO-WQLSENKSSA-N	314.348	4.117	50	50	DIGA	
CCN(C(=O)CCl)[C@H](c1ccccc1)c1ccc(F)cc1	1319797996	YHRHLUCGANBQSQ-QGZVFWFLSA-N	305.780	4.002	50	50	DIGA	
CC(C)(C)C(=O)C(C#N)=C(O)Nc1cccc(C(F)(F)F)c1	2041576617	OCPHINHJRUQTHU-UHFFFAOYSA-N	312.291	4.026	50	50	DIGA	
O=C(CCCCl)Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-]	4070933	TZZIOXFNAQSRDN-UHFFFAOYSA-N	318.760	4.219	50	50	DIGA	
CCCOc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1	12562224	JXCGTPSVAGUPTH-NTCAYCPXSA-N	303.365	4.416	50	50	DIGA	
FC(F)Oc1ccc(Cl)c(Cl)c1CBr	263625296	YLNQATUXXLWRKD-UHFFFAOYSA-N	305.933	4.490	50	50	DIGA	
C[C@H](Cl)C(=O)Nc1nc(-c2ccccc2Cl)cs1	35186606	ASZWBOKMGOGEGZ-ZETCQYMHSA-N	301.198	4.029	50	50	DIGA	
O=C(Nc1nc2ccccc2s1)[C@@H](Cl)c1ccccc1	37009282	BRIYPAAWPVVJSI-ZDUSSCGKSA-N	302.786	4.215	50	50	DIGA	
O=C(CCl)c1ccc(Oc2ccc(C(=O)CCl)cc2)cc1	1186	JVVSVPLSTGMSJT-UHFFFAOYSA-N	323.175	4.322	50	50	DIGA	in-man
Cc1[nH]c2ccccc2c1[C@H]1c2ccccc2C(=O)N1CCCl	334163273	NIOKCXGEAGWCDB-GOSISDBHSA-N	324.811	4.260	50	50	DIGA	
C[C@H](C#CB1OC(C)(C)C(C)(C)O1)O[Si](C)(C)C(C)(C)C	169904172	KGDJKWYVGUGRCG-CYBMUJFWSA-N	310.319	4.032	50	50	DIGA	in-vitro
N#C/C(=C\c1ccc(-c2ccccc2)cc1)C(=O)NC1CCCC1	14178361	TWLMJEGXKLTYQH-XMHGGMMESA-N	316.404	4.319	50	50	DIGA	
CC1=C(C#N)[C@@H](c2ccc(C)cc2)C2=C(CC(C)(C)CC2=O)N1	19912111	NNIPDAFVQDHEIJ-GOSISDBHSA-N	306.409	4.123	50	50	DIGA	
CC(C)(C)c1cc(C(C#N)=C(C#N)C#N)cc(C(C)(C)C)c1O	101361832	DOICWPBNLOALEY-UHFFFAOYSA-N	307.397	4.312	50	50	DIGA	
CO[C@@H](CC/C=C(\C)CO[Si](C)(C)C(C)(C)C)OC(C)=O	169837493	VTCDBNSFCXDXLO-NRMKIYEFSA-N	316.514	4.270	50	50	DIGA	
COc1ccccc1C(=O)N/N=C(/C)c1cccc2ccccc12	4828578	PQSWGUAEVMFINO-STZFKDTASA-N	318.376	4.002	50	50	DIGA	
Fc1c(Br)ccc(Br)c1CCl	263622711	ADSOUXQUCDAQHW-UHFFFAOYSA-N	302.368	4.090	50	50	DIGA	
N#CC1=C(n2cccc2)OC2=C(C(=O)CCC2)[C@H]1c1ccsc1	4753269	FDKLDTBGJBNHIF-INIZCTEOSA-N	322.389	4.063	50	50	DIGA	
Cc1scc(C(=O)N/N=C(/c2cccs2)C(C)C)c1C	5697388	JOGUJRAONZUSLS-JQIJEIRASA-N	306.456	4.217	50	50	DIGA	
COc1ccc(/C(O)=C(\C#N)c2nc3ccccc3s2)cc1	100340474	PDHTWUOFBZNSHJ-SSZFMOIBSA-N	308.362	4.255	50	50	DIGA	
CC(C)(C)C1CCC(=NNC(=O)c2ccc(Cl)cc2O)CC1	17056342	YDTIHPWQTZOZPO-UHFFFAOYSA-N	322.836	4.368	50	50	DIGA	
COCCn1c(C)cc(/C=C(/C#N)c2ccc(Cl)cc2)c1C	16319768	MRAVKVVLLIZPFQ-BOPFTXTBSA-N	314.816	4.469	50	50	DIGA	
CC[C@H](Oc1ccc(Br)cc1Cl)C(=O)Cl	40451352	XFDLIJSJFHAWLE-QMMMGPOBSA-N	311.990	4.025	50	50	DIGA	
Cc1ccsc1/C=C(\C#N)S(=O)(=O)c1ccc(Cl)cc1	948223	QVALYNBNQRGRGU-MDWZMJQESA-N	323.826	4.048	50	50	DIGA	
CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC	1532059	HKPHPIREJKHECO-UHFFFAOYSA-N	311.853	4.157	50	50	DIGA	biogenic,in-vitro
O=C(N/N=C/c1ccccc1)c1sc2ccccc2c1Cl	290498	RGUIALPNHIAJNJ-VCHYOVAHSA-N	314.797	4.319	50	50	DIGA	
CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C	373878	HRSSNGLOZGKKRK-GIDUJCDVSA-N	312.847	4.098	50	50	DIGA	
N#C/C(=C1/SC[C@H](c2ccccc2Cl)S1)n1ccnc1	8383239	ZRTQSJFIDWNVJW-MNWMYKRDSA-N	319.842	4.407	50	50	DIGA	world
O=C(Cl)c1cc2ccc(Br)cc2c(Cl)n1	950757163	CIEVZVCFQWYPJY-UHFFFAOYSA-N	304.958	4.030	50	50	DIGA	
FC(F)Oc1c(Cl)cc(CBr)cc1Cl	263623843	LEKDYISMPGJIFO-UHFFFAOYSA-N	305.933	4.490	50	50	DIGA	
CCn1c(/C(C#N)=C/c2ccc([N+](=O)[O-])cc2)nc2ccccc21	3899794	MXDNHEHCUQYOTR-SDNWHVSQSA-N	318.336	4.029	50	50	DIGA	
[C-]#[N+][C@H](c1ccc(F)cc1Cl)S(=O)(=O)c1ccc(C)cc1	101171987	FCFMNPADFLJKRH-HNNXBMFYSA-N	323.776	4.179	50	50	DIGA	
FC(F)Oc1cc(Cl)cc(Cl)c1CBr	263624675	SOCBZLONLVLRGN-UHFFFAOYSA-N	305.933	4.490	50	50	DIGA	
CCCN(CCC)c1ccc(/C=N/NC(=O)c2ccccc2)cc1	2766322	JVQLFNFNHUKRAL-LTGZKZEYSA-N	323.440	4.077	50	50	DIGA	
O=C(CCCl)Nc1nc(-c2ccc(Cl)cc2)cs1	5676104	HBHACEXGKVILBU-UHFFFAOYSA-N	301.198	4.031	50	50	DIGA	
CCCC[C@H](Br)C(=O)OC/C=C/c1ccccc1	3080820	QWUVCUISTSDCLI-RNVIBTMRSA-N	311.219	4.197	50	50	DIGA	
Cc1ccc([C@@H]2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1	210900	VOWWIDJXXXPMDR-IBGZPJMESA-N	312.372	4.366	50	50	DIGA	
CC1(C)OB([C@@H]2C[C@H]2CO[Si](C)(C)C(C)(C)C)OC1(C)C	205836616	VPYJHKWXPHLMSE-QWHCGFSZSA-N	312.335	4.491	50	50	DIGA	
CC(=O)c1cc(C)cc2c1N(C(=O)CCl)C(C)(C)C[C@H]2C	334160282	ABRLEGKVYYLHCS-LLVKDONJSA-N	307.821	4.055	50	50	DIGA	
CCc1ccc(/C=C(\C#N)C(=O)N[C@H](CC)c2ccccc2)o1	787146103	VLJNMNVORSOVSP-NKAIQICCSA-N	308.381	4.016	50	50	DIGA	
CCN(C(=O)CCl)[C@@H](c1ccccc1)c1ccc(F)cc1	1319797995	YHRHLUCGANBQSQ-KRWDZBQOSA-N	305.780	4.002	50	50	DIGA	
BrCCCOc1ccc(OCc2ccccc2)cc1	12336622	GZQOBERZNSEHFJ-UHFFFAOYSA-N	321.214	4.429	50	50	DIGA	
CN1/C(=C(/C#N)c2ccc([N+](=O)[O-])cc2)Sc2ccccc21	25668763	VXUDVSPBGNAUAW-DTQAZKPQSA-N	309.350	4.029	50	50	DIGA	
Cc1cccc(/C=N/NC(=O)c2ccc(-c3ccccc3)cc2)c1	2053564	MNTJVSCQEINWMF-PXLXIMEGSA-N	314.388	4.426	50	50	DIGA	
CC[P+](CC)(CC)CCCCI	71782898	ZUQMXWVCKAVERK-UHFFFAOYSA-N	301.172	4.279	50	50	DIGA	
Cc1cc(OC(=O)Nc2cccc(Cl)c2C)ccc1[N+](=O)[O-]	1741577	SPJKQXRHMBKVNB-UHFFFAOYSA-N	320.732	4.476	50	50	DIGA	
C=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	95704810	FLNRHACWTVIBQS-UHFFFAOYSA-N	303.365	4.167	50	50	DIGA	in-vitro
Cc1cc(Cl)ccc1-n1c(CCl)nc2ccccc2c1=O	1392116	VZBXCRKGTDNCGQ-UHFFFAOYSA-N	319.191	4.086	50	50	DIGA	
COc1cc(/C=C(/C#N)c2ccc(Cl)cc2)cc2c1OCO2	571771	FCPLZHQWIGZVEB-MLPAPPSSSA-N	313.740	4.141	50	50	DIGA	
O=C(Cl)c1cc(Cl)nc2ccc(Br)cc12	2581868	KEDNSMBVYXSBFC-UHFFFAOYSA-N	304.958	4.030	50	50	DIGA	
Cc1cc(Br)cc(Br)c1N=C=S	15444675	ZNKNKNUKAUEKDJ-UHFFFAOYSA-N	307.010	4.254	50	50	DIGA	
O=C(N/N=C/[C@@H]1C[C@H]2CC[C@H]1C2)c1ccc(Cl)c(Cl)c1	101820866	UEGQHEUVZMGNTE-NNVYIDFPSA-N	311.212	4.145	50	50	DIGA	
Cc1ccc(Sc2ccc(/C=C(/C#N)C(N)=S)cc2)cc1	16447665	MAXYVXQTHGBNEU-UVTDQMKNSA-N	310.447	4.339	50	50	DIGA	
O=C1OC(=O)[C@@H]2C=Cc3c4c5c(cccc5c5ccc1c2c35)CC=C4	390835869	CSADPQLVSYQHGB-QGZVFWFLSA-N	324.335	4.370	50	50	DIGA	
O=C(N/N=C/c1ccc(-c2ccc(Cl)cc2)o1)c1ccccc1	44157	CKRWIDNDRVJEGD-UDWIEESQSA-N	324.767	4.364	50	50	DIGA	
Cc1ccsc1C(=O)N/N=C/c1c(Cl)cccc1Cl	371173	CVYIABOOVBEEFT-FRKPEAEDSA-N	313.209	4.127	50	50	DIGA	
N#C/C(=C/c1ccc(N2CCCC2)cc1)c1cccc([N+](=O)[O-])c1	5028072	JSEQNCBIUITFKS-ATVHPVEESA-N	319.364	4.259	50	50	DIGA	
C/C(=N\NC(=O)C1CCCCC1)c1cccc(C(F)(F)F)c1	1875254082	UDGCLDMFCVEARY-RGVLZGJSSA-N	312.335	4.126	50	50	DIGA	
BrC1=C[C@H]2C[C@@H](c3ccccc32)[C@H]1Br	254737385	DPBBMSLGWVLCIN-INNHCVQGSA-N	314.020	4.313	50	50	DIGA	
COc1cc(CNCCC2=CCCC2)ccc1OCCCCl	252479258	BCBZNXGDNFNNCD-UHFFFAOYSA-N	323.864	4.293	50	50	DIGA	
Cc1ccc(C(=O)N/N=C/c2cccc(Cl)c2Cl)cc1	273709	IODFEMCCAVKBOI-GIJQJNRQSA-N	307.180	4.066	50	50	DIGA	
c1ccc([P+]2(c3ccccc3)CCc3ccccc3C2)cc1	100696865	WTXYLCTXNJAETC-UHFFFAOYSA-N	303.365	4.411	50	50	DIGA	
CC(C)(C)c1cc(/C=C(\C#N)C(N)=S)cc(C(C)(C)C)c1O	3871425	XRZYELWZLNAXGE-KPKJPENVSA-N	316.470	4.180	50	50	DIGA	in-vitro
CC(=O)c1ccc(/C=C(\C#N)c2nc3ccc(C)cc3[nH]2)cc1	4587868	BPRYLXUABOEKTP-MHWRWJLKSA-N	301.349	4.138	50	50	DIGA	
N#C/C(=C\Nc1cc(Cl)ccc1O)c1nc2ccccc2o1	5519465	YXYLUFGQXGGECN-MDZDMXLPSA-N	311.728	4.163	50	50	DIGA	
O=C(N/N=C/c1cccc(Cl)c1)c1csc2ccccc12	355812	NJIRZENUFBMRKP-GIJQJNRQSA-N	314.797	4.319	50	50	DIGA	
C=CC[C@]1(C)C[C@H]2[C@H](O[Si](C)(C)C)[C@@H](C)C[C@H]2C12OCCO2	169835372	QRYRPWOSNWDORY-MZBWOGCUSA-N	324.537	4.208	50	50	DIGA	
O=C(CBr)Nc1ccccc1Sc1ccccc1	110995457	LTOHOUWNQNHKSJ-UHFFFAOYSA-N	322.227	4.171	50	50	DIGA	
C[C@H](Cl)C(=O)N1CCCC[C@@H]1c1nc(C(C)(C)C)cs1	1875364485	NDWPUOBQEWWNAK-WDEREUQCSA-N	314.882	4.122	50	50	DIGA	
CC(/C=C(/C#N)C(=O)Nc1ccccc1C)=C\c1ccccc1	15723850	YREKDZZHHANBOW-MNPLYOLFSA-N	302.377	4.487	50	50	DIGA	
CCCOc1ccccc1/C=C(/C#N)c1nc2ccccc2[nH]1	16512134	FAIDRBCIWGEACJ-QINSGFPZSA-N	303.365	4.416	50	50	DIGA	
COc1cccc(-c2ccc(CBr)cc2)c1OC	725264039	HMZPPKSZYYRNAU-UHFFFAOYSA-N	307.187	4.266	50	50	DIGA	
Cc1ccc(C(=O)N/N=C/c2ccc(Cl)cc2Cl)cc1	498183	AJMVWRBZRUEODH-GIJQJNRQSA-N	307.180	4.066	50	50	DIGA	
CCOC(=O)/C(C#N)=C/c1ccc(-c2cccc(Cl)c2)o1	5603482	SRXTWTGSJMYIOR-FMIVXFBMSA-N	301.729	4.070	50	50	DIGA	
C[C@H](Br)C(=O)N(Cc1ccccc1)c1ccccc1	44018866	SVPMVGLFGUEUOK-ZDUSSCGKSA-N	318.214	4.003	50	50	DIGA	
CC1(C)O[C@]12[C@H]1c3ccccc3[C@H]2[C@H]2[C@H]1[C@H](Cl)C=C[C@@H]2Cl	257346661	YVVUKDJPPRPXMP-FTBKSCEHSA-N	321.247	4.446	50	50	DIGA	
CC(C)C[PH](c1ccccc1)(c1ccccc1)c1ccccc1	100651026	FDNKNNXEYNVXTB-UHFFFAOYSA-N	320.416	4.369	50	50	DIGA	
C[C@H](Br)c1cccc(NC(=O)OC(C)(C)C)c1	143966541	SJPOOLAFEPROOO-VIFPVBQESA-N	300.196	4.490	50	50	DIGA	
CC/C(=N\NC(=O)c1csc2c1CCCC2)c1ccc(C)o1	372547	GCSRCTJPEZPJIK-NBVRZTHBSA-N	316.426	4.072	50	50	DIGA	
CCn1c2ccccc2c2cc(NC(=O)[C@H](C)Cl)ccc21	3887316	HKCVFPGMWZCNHM-NSHDSACASA-N	300.789	4.380	50	50	DIGA	
CC(C)(C)[Si](C)(C)OCC/C=C/I	196071402	KMGHBJQKUTZGJI-SOFGYWHQSA-N	312.267	4.347	50	50	DIGA	
COc1ccc(/C=C/C=C(/C#N)c2cccc([N+](=O)[O-])c2)cc1	615286	LULOZTNPSLRCHY-HYLYESJESA-N	306.321	4.224	50	50	DIGA	
O=C(Cc1cccs1)N/N=C/c1ccc(-c2ccccc2)cc1	56084	OVCSMQSAJPSCOA-XSFVSMFZSA-N	320.417	4.108	50	50	DIGA	
ClCCc1cc2cc(Br)ccc2nc1Cl	32099339	HXRISNDQRQVHSH-UHFFFAOYSA-N	305.002	4.432	50	50	DIGA	
Fc1cc(Cl)c(Br)cc1CBr	238589896	LRFPXFDCCVGWBD-UHFFFAOYSA-N	302.368	4.137	50	50	DIGA	
CSC(SC)=C(C#N)C(=O)c1cccc(C(F)(F)F)c1	125046	AWHHDJOLSFGHQP-UHFFFAOYSA-N	317.357	4.349	50	50	DIGA	
CC/C(Cc1ccccc1)=N\NC(=O)c1ccccc1Cl	4948428	YJGDZXGCYAMAKX-XMHGGMMESA-N	300.789	4.079	50	50	DIGA	
C[C@H](COc1ccccc1)N(CCCl)Cc1ccccc1	53045055	QZVCTJOXCFMACW-MRXNPFEDSA-N	303.833	4.195	50	50	DIGA	fda
CC(/C=C/C=C/c1ccccc1)=N\NC(=O)c1cccc(F)c1	4992168	XZCZTKPCHHYYEY-ULWXQMJJSA-N	308.356	4.201	50	50	DIGA	
CC(=O)[C@@H](Cl)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1	4050771	CGGPRYOOBYAENY-JTQLQIEISA-N	318.644	4.463	50	50	DIGA	
FC(F)Oc1cc(Cl)c(CBr)c(Cl)c1	263623056	DHMHDUKMBWRQMX-UHFFFAOYSA-N	305.933	4.490	50	50	DIGA	
CSC(Nc1ccccc1Cl)=C(C#N)C(=O)C(C)(C)C	2049286312	GYSJLNJMLFYWNU-UHFFFAOYSA-N	308.834	4.465	50	50	DIGA	
CC(C)(CCl)C(=O)Nc1ccccc1C(=O)c1ccccc1	3104472	FEYAEWPZWRUUKA-UHFFFAOYSA-N	315.800	4.121	50	50	DIGA	
CCOc1cc(/C=C(\C#N)c2nc3ccccc3s2)ccc1O	12598874	HVDVTFYEAOQAST-UKTHLTGXSA-N	322.389	4.465	50	50	DIGA	
CC(C)c1ccc(/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1	609928	ARUOZKRBGFPFCE-LDADJPATSA-N	311.406	4.148	50	50	DIGA	
O=C(Cl)c1cc(-c2cccnc2)nc2ccc(Cl)cc12	40451302	OCVHMDLJURVRMK-UHFFFAOYSA-N	303.148	4.329	50	50	DIGA	
N#CC1=C(c2ccc(Cl)cc2)/C(=C/c2ccccc2)OC1=O	1395867	IPDZSEXLTVHXFS-YBEGLDIGSA-N	307.736	4.215	50	50	DIGA	
N#CC(C#N)=Cc1cn(-c2ccccc2)nc1-c1cccs1	445334	KLZGBCQZYZVZOS-UHFFFAOYSA-N	302.362	4.031	50	50	DIGA	
Fc1cc(Br)cc(CCl)c1Br	263623810	KWTRPCTZJOXQGE-UHFFFAOYSA-N	302.368	4.090	50	50	DIGA	
ICCc1ccc(-c2ccccc2)cc1	140040143	OZHQHVYBKLRWRA-UHFFFAOYSA-N	308.162	4.331	50	50	DIGA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC[C@H]2C(=O)NN	257345549	AZWXSMHPQPDSSW-RPYXOJERSA-N	318.505	4.025	50	50	DIGA	
Cc1ccc([C@@H](NC(=O)c2ccccc2)C(Cl)Cl)cc1	4957895	IZCPYBARQCLECB-CQSZACIVSA-N	308.208	4.270	50	50	DIGA	
CC/C(C)=N\NC(=O)c1cc(-c2cccs2)nc2ccccc12	12384048	KJVCQGQXAYQMMV-NDENLUEZSA-N	323.421	4.479	50	50	DIGA	
C/C(C[C@H]1CC2=C(CC1(C)C)C(C)(C)CCC2)=N\NC(N)=O	4991220	KRGDUGHZRKPSGI-PVGUKEHMSA-N	305.466	4.364	50	50	DIGA	
CCSc1nc(-c2ccccc2)nc(C(Cl)Cl)n1	276318	UHWSJFLFFIEREG-UHFFFAOYSA-N	300.214	4.127	50	50	DIGA	
C[C@@H]1CC(OC(=O)c2ccccc2)C[C@@H](C)C1Br	2172717	QLLUZMXTUYLRGP-IENTYSSBSA-N	311.219	4.042	50	50	DIGA	
CCCCCC/C(=N\NC(=O)c1ccncc1)c1ccccc1	4989657	PBWQNWRJNQXGIA-DYTRJAOYSA-N	309.413	4.186	50	50	DIGA	
C[C@@H](Cl)C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1	74941439	MSTDEYKJLXXEKY-SNVBAGLBSA-N	300.745	4.061	50	50	DIGA	
N#CC(=C=N)/C=C1\CCCC(C=C(C#N)C#N)=C1c1ccccc1	140118572	YDYMTSLKWDJGJY-GIJQJNRQSA-N	310.360	4.223	50	50	DIGA	
CCCC[C@@H](CC)COC(=O)/C(C#N)=C\c1ccc(OC)cc1	4831629	OANCBBZDLGRVNU-UHVIJJLKSA-N	315.413	4.362	50	50	DIGA	
N#CC1=C(N)OC2=C(CCC/C2=C/c2ccoc2)[C@@H]1c1ccoc1	204523	VIOWGXQWUQYGJD-OLXGIWCBSA-N	320.348	4.202	50	50	DIGA	
Cc1ccc(/C=N/NC(=O)c2sc3ccccc3c2Cl)o1	290486	JLNZMTGBGXXLFW-CAOOACKPSA-N	318.785	4.220	50	50	DIGA	
Fc1cc(Br)c(N=C=S)c(C(F)(F)F)c1	31829444	KYIKNIZYWINZEH-UHFFFAOYSA-N	300.074	4.341	50	50	DIGA	
CCCCN(CCCC)c1ccc(C(C#N)=C(C#N)C#N)cc1	2831324	NBYCHAQZDVGBCZ-UHFFFAOYSA-N	306.413	4.418	50	50	DIGA	
Fc1ccc(Cl)c(Br)c1CBr	258837410	RQDJVCIJSLHGRC-UHFFFAOYSA-N	302.368	4.137	50	50	DIGA	
Fc1c(Br)cc(CCl)cc1Br	263624453	QPVUDZGJLBMQBS-UHFFFAOYSA-N	302.368	4.090	50	50	DIGA	
N#CC1=C(N)Oc2c(ccc3ccccc23)[C@@H]1c1ccsc1	63303	PQFCHSPTBSKRFY-INIZCTEOSA-N	304.374	4.119	50	50	DIGA	
C[C@@H](CCl)O[P@](=O)(O[C@H](C)CCl)[C@H](C)CCl	254822040	AOTIRVBHFRETEJ-OXQWBGKKSA-N	311.573	4.095	50	50	DIGA	
FC(F)Oc1ccc(Cl)c(CBr)c1Cl	263624600	RWJHHVRLPDNACZ-UHFFFAOYSA-N	305.933	4.490	50	50	DIGA	
CC(/C=N/NC(=O)c1csc(C(C)C)c1)=C\c1ccco1	373935	AYRYVLPJXYEZJG-DXLYOEINSA-N	302.399	4.284	50	50	DIGA	
O=C1O[C@](OCCCCCl)(c2ccccc2)c2ccccc21	4838706	FOVLLVBJRZXXCQ-GOSISDBHSA-N	316.784	4.094	50	50	DIGA	
COc1cccc(C(=O)Cl)c1OCc1ccccc1Cl	40451449	NTOXBZDIMNAJGD-UHFFFAOYSA-N	311.164	4.307	50	50	DIGA	
BrC(Br)c1nc2ccccc2s1	97973121	JORKRGJRBZRWPK-UHFFFAOYSA-N	307.010	4.085	50	50	DIGA	
CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)Cl)ccc21	3887315	HKCVFPGMWZCNHM-LLVKDONJSA-N	300.789	4.380	50	50	DIGA	
COc1ccccc1CP(=O)(c1ccccc1)c1ccccc1	301394	SYVRWGWYCOELHU-UHFFFAOYSA-N	322.344	4.209	50	50	DIGA	biogenic
N#C/C(=C\c1ccc2c(c1)OCO2)c1cccc(C(F)(F)F)c1	2577644	CFYCHUQXHAEIIL-AWNIVKPZSA-N	317.266	4.498	50	50	DIGA	
FC(F)(F)c1ccc(Br)c(CBr)c1	2541334	TXJHPBWTPBYLFP-UHFFFAOYSA-N	317.930	4.363	50	50	DIGA	
N#CC1=C(N)Oc2ccc3ccccc3c2[C@H]1c1cccc(F)c1	58767	YYUAYXUXBDYJGP-SFHVURJKSA-N	316.335	4.197	50	50	DIGA	
O=C(N/N=C/C=C/c1ccco1)c1ccc(OC2CCCC2)cc1	2110852	NZFDMYKAHCXSMG-LRADSKBYSA-N	324.380	4.030	50	50	DIGA	
C[Si](C)(O[Si](C)(C)C(Cl)Cl)C(Cl)Cl	169746865	YMDCHYWOAHMASL-UHFFFAOYSA-N	300.161	4.099	50	50	DIGA	
CC[C@H](NC(=O)/C(C#N)=C\c1cc(C)ccc1F)c1ccccc1	787143678	AABBZGHMCSMUTL-GTVARFKMSA-N	322.383	4.309	50	50	DIGA	
Cc1cc(C)c(/C=N/NC(=O)c2cccc(Cl)c2)c(C)c1	95314	QPHPWISQIJFTCU-VXLYETTFSA-N	300.789	4.029	50	50	DIGA	
COc1ccc(/C(Cl)=C(/C=O)c2ccc(OC)cc2)cc1	153487	VNRALGZMXHFBPG-WUKNDPDISA-N	302.757	4.010	50	50	DIGA	
Fc1c(CCl)ccc(Br)c1Br	263623198	FOKGJFVGOIVUJD-UHFFFAOYSA-N	302.368	4.090	50	50	DIGA	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CCCl)c2C#N)C1	5383706	RCAWADXUNHRCME-SNVBAGLBSA-N	324.877	4.338	50	50	DIGA	
C=C[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C	169833303	KDRUTNWLIRURIY-SFHVURJKSA-N	324.540	4.385	50	50	DIGA	
C[C@@H]1CCN(C(=O)CCl)c2cc(C(F)(F)F)ccc2S1	1775996353	MZBCAMPJHZBLDI-MRVPVSSYSA-N	323.767	4.162	50	50	DIGA	
O=P(/N=C/c1ccccc1)(c1ccccc1)c1ccccc1	97943393	JLAOYBRAGQKVLX-CAPFRKAQSA-N	305.317	4.035	50	50	DIGA	
FC(F)Oc1ccc(CBr)c(Cl)c1Cl	263625437	ZZCXBKHDDODDIW-UHFFFAOYSA-N	305.933	4.490	50	50	DIGA	
O=C(CCCCl)Nc1nc(-c2ccc(Cl)cc2)cs1	2027896	FNLKPCYZCCZVQN-UHFFFAOYSA-N	315.225	4.421	50	50	DIGA	
O=C(c1ccccc1)N(/N=C/c1ccccc1)c1ccccc1	4948289	RILJYNNESBKLPN-LTGZKZEYSA-N	300.361	4.368	50	50	DIGA	
C[Si](C)(CCl)Oc1ccc(O[Si](C)(C)CCl)cc1	169839019	NUFQOWGPIMOSAY-UHFFFAOYSA-N	323.368	4.410	50	50	DIGA	
Fc1c(Br)ccc(CCl)c1Br	263625355	ZDUWXMLVUUAWMT-UHFFFAOYSA-N	302.368	4.090	50	50	DIGA	
N#C/C(=C\c1ccsc1)C(=O)Nc1cccc(C(F)(F)F)c1	2744192	BRPXEEXPXLHPHL-IZZDOVSWSA-N	322.311	4.313	50	50	DIGA	
Cc1ccc2nc(-c3ccc(NC(=O)CCl)cc3)sc2c1	537431	QJGSHPBQTMVTJR-UHFFFAOYSA-N	316.813	4.449	50	50	DIGA	
CC(C)c1cc(Br)c(N=C=O)c(Br)c1	164903	AIQYHXAROYBPBR-UHFFFAOYSA-N	318.996	4.302	50	50	DIGA	
FC(F)Oc1cc(Cl)c(CBr)cc1Cl	263624381	PYIWPSQELKHUQH-UHFFFAOYSA-N	305.933	4.490	50	50	DIGA	
CCCCCCCCCC(=O)N/N=C/c1ccc(OC)cc1	3195141	KBFFYCOWJMGPOO-XDJHFCHBSA-N	304.434	4.286	50	50	DIGA	
[C-]#[N+][C@H](c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1	100006684	OPRPWPBVEQTKNY-HNNXBMFYSA-N	305.786	4.040	50	50	DIGA	
Cc1ccc([C@@H]2C(C#N)=C(N)Oc3ccc4ccccc4c32)cc1	52201	GJXOFFTYFZCNAH-LJQANCHMSA-N	312.372	4.366	50	50	DIGA	
N#C/C(=C\c1ccc(-c2ccccc2)o1)C(=O)N1CCCCCC1	284067	LQUUZPVTRSREGR-SAPNQHFASA-N	320.392	4.256	50	50	DIGA	
CC1=C(C#N)[C@H](c2ccc(C)cc2)C2=C(N1)c1ccccc1C2=O	481777	TVHZTDODDJLQHF-SFHVURJKSA-N	312.372	4.087	50	50	DIGA	
N#C/C(=C\c1cccc(Br)c1)c1nc2ccccc2[nH]1	3902939	WDTHTZRBHYYQPV-XYOKQWHBSA-N	324.181	4.390	50	50	DIGA	
CC1(C)OC12[C@H]1c3ccccc3[C@H]2[C@@H]2[C@H](Cl)C=C[C@@H](Cl)[C@H]21	101049781	YVVUKDJPPRPXMP-JQOWZUPLSA-N	321.247	4.446	50	50	DIGA	
C[C@@H]1C[C@H]1[C@H](c1csc2ccccc12)N(C)C(=O)CCl	1875364629	OYVLEMQZSJHLJP-NSODJVPESA-N	307.846	4.296	50	50	DIGA	
CC[C@@H](Oc1ccc(Br)cc1Cl)C(=O)Cl	40451353	XFDLIJSJFHAWLE-MRVPVSSYSA-N	311.990	4.025	50	50	DIGA	
O=C(CCCCl)Nc1cc(C(F)(F)F)ccc1Cl	2141569	VTCAJAMLCHSZCP-UHFFFAOYSA-N	300.107	4.316	50	50	DIGA	
CC(C)(C)[Si](C)(C)OCCOc1ccc2ccc(=O)oc2c1	241170947	KDAUQNQSJLXAPV-UHFFFAOYSA-N	320.461	4.194	50	50	DIGA	
Cc1ccccc1[C@@H]1CC(=O)NC(SCCC(C)C)=C1C#N	459084	XCMKKBBZBJMPJK-HNNXBMFYSA-N	314.454	4.113	50	50	DIGA	
CC(C)(C)C(=O)C(C#N)=CNc1ccc(OC(F)(F)F)cc1	2053542058	SKSAQTDLSXTTFI-UHFFFAOYSA-N	312.291	4.020	50	50	DIGA	
N#C/C(=C\c1ccc2c(c1)OCO2)c1ccc(-n2cccc2)cc1	1390697	NYNZENJWARADGN-GZTJUZNOSA-N	314.344	4.270	50	50	DIGA	
Cc1ccc([C@@H]2CC(=O)NC(SCCC(C)C)=C2C#N)cc1	9331811	YBWRDKQXJNOTLP-HNNXBMFYSA-N	314.454	4.113	50	50	DIGA	
O=C(CCCl)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1	2025664	RGWQGDXKPWSSLU-UHFFFAOYSA-N	318.735	4.201	50	50	DIGA	
CC(C)(C)C1CCC(=NNC(=O)[C@]2(C)CC2(Cl)Cl)CC1	17054836	VXCAUQXKGBOPLH-SBNLOKMTSA-N	319.276	4.279	50	50	DIGA	
CCOc1cc2c(cc1/C=C(/C#N)c1ccc(C)cc1)OCO2	12363035	OYNHELCVPJJUOF-PXNMLYILSA-N	307.349	4.187	50	50	DIGA	
N#CC(C#N)=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1	289858	RNXAIQQKRDUDKH-UHFFFAOYSA-N	314.323	4.109	50	50	DIGA	
CCc1ccc(/C=C(\C#N)C(=O)N[C@@H](CC)c2ccccc2)o1	787146109	VLJNMNVORSOVSP-XOVFHRFOSA-N	308.381	4.016	50	50	DIGA	
CCC/C(=N\NC(=O)c1cccc(Cl)c1)c1ccccc1	4550694	WVVDZNSMZFCITH-KNTRCKAVSA-N	300.789	4.274	50	50	DIGA	
O=C1c2ccccc2[C@@H](c2c[nH]c3ccccc23)N1CCCCl	334162952	IOQMHBBNNAJCDM-SFHVURJKSA-N	324.811	4.342	50	50	DIGA	
O=C(Cc1cccc2ccccc12)N/N=C/c1ccc(Cl)cc1	61798	NMAAQMQXXDTICQ-FYJGNVAPSA-N	322.795	4.186	50	50	DIGA	
Cc1ccc(-c2nn(Cc3ccccc3)c(N)c2SC#N)cc1	137760306	SSNMCNRKMFTHAK-UHFFFAOYSA-N	320.421	4.062	50	50	DIGA	
CC(C)(C)[Si](C)(C)OCC(N)CO[Si](C)(C)C(C)(C)C	195836617	QBHFDKYSMRPDAY-UHFFFAOYSA-N	319.638	4.357	50	50	DIGA	
COC(=O)c1cc(O[Si](C)(C)C(C)(C)C)c2cc[nH]c2c1	169744793	RRDXCFVOLHXJMG-UHFFFAOYSA-N	305.450	4.339	50	50	DIGA	
N#CSc1ccc(NC(=O)c2ccccc2F)c(Cl)c1	312333	PQHLRVNNKNJJNF-UHFFFAOYSA-N	306.749	4.305	50	50	DIGA	
CC(C)c1ccc(/C=N/NC(=O)[C@H]2C[C@@H]2c2ccccc2)cc1	4473219	FNNINAXHSDHXEC-DBLSVSNQSA-N	306.409	4.064	50	50	DIGA	
O=C(CBr)c1ccc(Sc2ccccc2)cc1	39318933	YYNHNLPRXUOYCM-UHFFFAOYSA-N	307.212	4.415	50	50	DIGA	
C[C@H](c1ccc(C(F)(F)F)c(Cl)c1)N(C)C(=O)CCl	1875376400	VSXBWRLEYFDTTR-SSDOTTSWSA-N	314.134	4.117	50	50	DIGA	
Cc1occc1C(=O)N/N=C/c1ccc(-c2ccccc2)cc1	232408	ZXNLASQMBWLSGV-DEDYPNTBSA-N	304.349	4.019	50	50	DIGA	
C[C@@H](N)[C@@H](c1ccccc1)P(c1ccccc1)c1ccccc1	100006217	JWZAIGGNEGTDMG-UTKZUKDTSA-N	319.388	4.208	50	50	DIGA	
O=C(Nc1cn(Cc2ccccc2)c2ccccc12)[C@H](F)Cl	2325897800	JJCHYVTVRQWGFW-INIZCTEOSA-N	316.763	4.163	50	50	DIGA	
O=C(/C=C/c1cc(Cl)ccc1Cl)NNc1ccccc1	136093136	XSEAJOKGNMZBIK-RMKNXTFCSA-N	307.180	4.150	50	50	DIGA	
Fc1cc(Br)c(Br)c(CCl)c1	263625024	WCAHULKMNFAASH-UHFFFAOYSA-N	302.368	4.090	50	50	DIGA	
O=C(NNc1c(Cl)cc(Cl)cc1Cl)c1cccs1	175437	GJHMWJWMLLPQLG-UHFFFAOYSA-N	321.616	4.465	50	50	DIGA	
C/C(=N\NC(=O)Nc1ccccc1)C12CC3CC(CC(C3)C1)C2	4529844	RGWVFNZTADNWBB-FYJGNVAPSA-N	311.429	4.400	50	50	DIGA	
COc1ccc(/C=C(/C#N)c2ccc(Cl)cc2)cc1[N+](=O)[O-]	12364158	QGDCTWXKVWDYDX-JYRVWZFOSA-N	314.728	4.321	50	50	DIGA	
N#CC1=C(SCc2ccccc2)N=C(O)[C@@H](C#N)C12CCCC2	8995804	ONDCHMPVUDSJAD-CQSZACIVSA-N	323.421	4.325	50	50	DIGA	
N#CC(=C=N)C1=C(c2ccccc2)C(=C(C#N)C#N)c2ccccc21	685944437	LXYUHNOVEHJJHM-UHFFFAOYSA-N	318.339	4.110	50	50	DIGA	
C=CSC1=C(C#N)[C@@H](c2cccc3ccccc23)CC(=O)N1	1226769	WETJCTQGNDRPGB-OAHLLOKOSA-N	306.390	4.055	50	50	DIGA	
CCc1ccc([C@@H]2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1	19761978	UTCBNEKLZHKTHN-LJQANCHMSA-N	320.436	4.377	50	50	DIGA	
COc1cccc(C(=O)Cl)c1OCc1ccc(Cl)cc1	40451452	XETIUEPQFQSSCM-UHFFFAOYSA-N	311.164	4.307	50	50	DIGA	
N#C[C@@H](c1ccccc1)N(CCCCl)C(=O)c1ccccc1	2028010	OWGOTKSIUUJGAS-KRWDZBQOSA-N	312.800	4.023	50	50	DIGA	
COc1ccc2[nH]c(/C(C#N)=C\c3ccc(Cl)s3)nc2c1	4739831	ZVRGKVYPINJAGQ-TWGQIWQCSA-N	315.785	4.351	50	50	DIGA	
CC[C@@H](Br)C(=O)Nc1ccc(Cl)cc1Cl	5674087	YGQFCGGXBPTBGK-SSDOTTSWSA-N	311.006	4.105	50	50	DIGA	
N#CC1=C(SCc2ccccc2)N=C(O)[C@H](C#N)C12CCCC2	17043955	ONDCHMPVUDSJAD-AWEZNQCLSA-N	323.421	4.325	50	50	DIGA	
FC(F)(F)c1c(Br)cccc1CBr	261508670	VSGKSMYEZJRISO-UHFFFAOYSA-N	317.930	4.363	50	50	DIGA	
Cc1ccc(/C=C(\C#N)C(=O)Nc2c(C)cc(C)cc2C)cc1	6209712	GXTSFTYXMRGKIK-WOJGMQOQSA-N	304.393	4.466	50	50	DIGA	
CCCc1cc(C(=O)N/N=C/c2ccc(Cl)s2)cs1	2785288	LROIZIMKCMOBAX-VIZOYTHASA-N	312.847	4.179	50	50	DIGA	
Cc1ccc(C)c([C@@H](C)NC(=O)/C(C#N)=C\c2sccc2C)c1	17066497	HXJRWLDYPIJVTJ-CCAPLTMGSA-N	324.449	4.458	50	50	DIGA	
C[C@]12CCCC[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](C(=O)NN)CC[C@H]12	254743336	AZWXSMHPQPDSSW-OHZYOOSQSA-N	318.505	4.025	50	50	DIGA	
N#CC1=C(N)Oc2cc3ccccc3cc2[C@@H]1c1ccc(F)cc1	4089778	MWYXXQPGVBHJGF-IBGZPJMESA-N	316.335	4.197	50	50	DIGA	
ClC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	59796740	JRICKEFXPGZPFZ-UHFFFAOYSA-N	311.772	4.177	50	50	DIGA	in-vitro
O=C(N/N=C/c1cccc2ccccc12)c1cccc(Cl)c1	256896	HRSBSYQZIZVEON-UDWIEESQSA-N	308.768	4.257	50	50	DIGA	
O=C(Nc1ccccc1)OC[C@@H](Cl)C(Cl)(Cl)Cl	5900947	LBOWNEWZJALJGW-MRVPVSSYSA-N	316.999	4.213	50	50	DIGA	
O=C(Cl)c1csc(-c2cc3nccc(Cl)c3s2)n1	44124228	YZCMSRYPVBPXGJ-UHFFFAOYSA-N	315.206	4.452	50	50	DIGA	
C[C@@H](Cl)C(=O)Nc1nc(-c2ccccc2Cl)cs1	35186607	ASZWBOKMGOGEGZ-SSDOTTSWSA-N	301.198	4.029	50	50	DIGA	
N#CC1=C(N)Oc2ccc3ccccc3c2[C@@H]1c1ccc(F)cc1	19081	XMHJQMYYHQSSEN-GOSISDBHSA-N	316.335	4.197	50	50	DIGA	
CC(C)(CCl)c1nc(-c2ccc(Br)cc2)no1	38536997	WSCTXQWNHOJUMP-UHFFFAOYSA-N	315.598	4.016	50	50	DIGA	in-vitro
Nc1cc(S(F)(F)(F)(F)F)cc(Br)c1O	97950265	XJKQOTKYJNGCJM-UHFFFAOYSA-N	314.073	4.394	50	50	DIGA	in-vitro
CN(C)c1ccc(/C=C(\C#N)c2nc3ccccc3s2)s1	685944504	KJOOCCDBLYBHND-PKNBQFBNSA-N	311.435	4.488	50	50	DIGA	
Cc1cc(C)cc(/C=C(/C#N)C(=O)N[C@H](C)c2ccccc2)c1	921261986	MSBSAMZQLRLRQT-BKAYVGFPSA-N	304.393	4.088	50	50	DIGA	
Nc1cc(S(F)(F)(F)(F)F)cc(Br)c1N	100042052	LDZBFYUBQXIWJJ-UHFFFAOYSA-N	313.089	4.271	50	50	DIGA	in-vitro
Fc1cc(Br)c(CCl)c(Br)c1	263623857	LIKNMELVMYTXIO-UHFFFAOYSA-N	302.368	4.090	50	50	DIGA	
CCOC(=O)/C(C#N)=C\c1ccc(-c2ccc(Cl)cc2)o1	4661543	YUDSFXQXAVKJOK-XFXZXTDPSA-N	301.729	4.070	50	50	DIGA	
C=C[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C	169747828	CHEFFAKKAFRMHG-UHFFFAOYSA-N	322.702	4.205	50	50	DIGA	
C/C(=N\NC(=O)c1ccoc1C)c1cc(Cl)sc1Cl	5697216	YMZICMYGFIAVEI-GIDUJCDVSA-N	317.197	4.110	50	50	DIGA	
O=C(N/N=C/c1ccc(Cl)c(Cl)c1)Nc1ccccc1	5737464	NDCRBPSFVMZAAX-RQZCQDPDSA-N	308.168	4.149	50	50	DIGA	
O=C(CCCl)Nc1ccc2c(c1)Nc1ccccc1CC2	2027531	FOWSOEPSDZUPPM-UHFFFAOYSA-N	300.789	4.096	50	50	DIGA	
CC[C@@H](NC(=O)/C(C#N)=C\c1cc(C)ccc1F)c1ccccc1	787143680	AABBZGHMCSMUTL-LYPXWFNGSA-N	322.383	4.309	50	50	DIGA	
Cc1ccc(C)c([C@@H](C)NC(=O)/C(C#N)=C/c2cccs2)c1	17032156	MYVUMEFDFJUGSN-MFYHJKBNSA-N	310.422	4.149	50	50	DIGA	
O=C(Nc1ccc(Br)cc1)[C@@H](Cl)c1ccccc1	5901548	ZQHXFFIGRPGHER-ZDUSSCGKSA-N	324.605	4.368	50	50	DIGA	
CC1=C(C#N)C(c2cc(C(F)(F)F)ccc2F)C(C#N)=C(C)N1	25757737	DNYIKHKJXJNNAK-UHFFFAOYSA-N	321.277	4.126	50	50	DIGA	
CCC/C(=N\NC(=O)c1csc(C)c1C)c1cccs1	5524498	NHIWJBQADXGQLQ-DTQAZKPQSA-N	306.456	4.361	50	50	DIGA	
CC(C)(CCl)C(=O)Nc1ccc(OCc2ccccc2)cc1	2569411	VGBALWDCESXOEB-UHFFFAOYSA-N	317.816	4.469	50	50	DIGA	
COc1cccc(/C(C#N)=C/c2ccc(N3CCCCC3)nc2)c1	20386825	USXGGHGLIFYTBY-LDADJPATSA-N	319.408	4.145	50	50	DIGA	
O=C(CCCC[C@@H]1CCSS1)Nc1ccc2[nH]cnc2c1	170625429	LIPXAUJSVQYLMT-GFCCVEGCSA-N	321.471	4.216	50	50	DIGA	biogenic
COc1cccc(C(=O)Cl)c1OCc1cccc(Cl)c1	40451463	BSBCNRXYGWIDAW-UHFFFAOYSA-N	311.164	4.307	50	50	DIGA	
C[C@@H](Cl)C(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2	74941489	NEFPUFIUDSKJSL-NXEZZACHSA-N	324.877	4.337	50	50	DIGA	
CC(C)(C)C(=O)C(C#N)=CNc1nc(-c2ccccc2)cs1	2040751261	TZDFEVCCLWYADC-UHFFFAOYSA-N	311.410	4.245	50	50	DIGA	
CC1(C)O[C@]12[C@H]1c3ccccc3[C@H]2[C@@H]2[C@H]1[C@H](Cl)C=C[C@@H]2Cl	257346663	YVVUKDJPPRPXMP-OTPZCBSVSA-N	321.247	4.446	50	50	DIGA	
O=C(Cc1cccc2ccccc12)N/N=C/c1ccccc1Cl	48088	KRBIEXAMLQXTSI-FYJGNVAPSA-N	322.795	4.186	50	50	DIGA	
CCOC(=O)/C(C#N)=C\c1ccc2c(c1)c1ccccc1n2CC	6135646	WBOVBXRAAPCSIZ-PTNGSMBKSA-N	318.376	4.284	50	50	DIGA	
C[Si](C)(C)[C@H](F)P(=O)(c1ccccc1)c1ccccc1	169872985	IUNVBCLZEJEXPV-MRXNPFEDSA-N	306.393	4.174	50	50	DIGA	
Cc1ccc([C@@H]2C(C#N)=C(N)Oc3cc4ccccc4cc32)cc1	4089803	NBEFLMLNIZMKQH-FQEVSTJZSA-N	312.372	4.366	50	50	DIGA	
Cc1ccc(-c2nc(C)c([C@@H](C)N(C)C(=O)CCl)s2)cc1	1324707640	YFCQNFCBNNIBPE-GFCCVEGCSA-N	322.861	4.185	50	50	DIGA	
C[C@@H](Cl)C(=O)N1CCCC[C@@H]1c1nc(C(C)(C)C)cs1	1875364480	NDWPUOBQEWWNAK-GHMZBOCLSA-N	314.882	4.122	50	50	DIGA	
COCCCOc1cc(C[C@@H](CCl)C(C)C)ccc1OC	38548617	OYYMMVGLRJVHEE-HNNXBMFYSA-N	314.853	4.164	50	50	DIGA	in-vitro
Fc1ccc(CCl)c(Br)c1Br	263624226	OLSGWMZVNMYJMA-UHFFFAOYSA-N	302.368	4.090	50	50	DIGA	
O=C(N/N=C/c1cccc(Oc2ccccc2)c1)c1cccs1	243627	VBMKOWWZDVFCMH-CPNJWEJPSA-N	322.389	4.304	50	50	DIGA	
CCc1cc(C(=O)N/N=C(\C)c2ccc(Cl)s2)cs1	17052249	HMMBXQHLOVUBGB-OVCLIPMQSA-N	312.847	4.179	50	50	DIGA	
CCOC(=O)c1c(-c2ccc(F)cc2)csc1N=C=S	3885144	JGMQELSXOCBJAK-UHFFFAOYSA-N	307.371	4.465	50	50	DIGA	
N#C/C(=C/c1cccc(Oc2ncccn2)c1)c1ccccc1F	8781838	VGSKCFLNALPCHW-PTNGSMBKSA-N	317.323	4.472	50	50	DIGA	
Cc1ccccc1C(=O)N/N=C/c1cccc(Cl)c1Cl	250681	JEXFVUIJSDAQJM-GIJQJNRQSA-N	307.180	4.066	50	50	DIGA	
CC(C)=CCC/C(C)=C/C=N/NC(=O)c1cccc([N+](=O)[O-])c1	2147718	ANXSEHNQUCVQGA-HIMLSBAZSA-N	315.373	4.003	50	50	DIGA	
CCCC[C@H](CC)COC(=O)/C(C#N)=C\c1ccc(OC)cc1	4831630	OANCBBZDLGRVNU-ZKMNFCBKSA-N	315.413	4.362	50	50	DIGA	
CN(C)c1ccc(/C=C(/C#N)c2nc3c(s2)CCCC3)cc1	4754914	BUOIEKHRXVRSTC-KAMYIIQDSA-N	309.438	4.152	50	50	DIGA	
CCCCCCc1ccc(/C(C)=N\NC(=O)c2cccnc2)cc1	25557532	MBTJZORWYITUJJ-JWGURIENSA-N	323.440	4.358	50	50	DIGA	
C[C@@H]1C[C@H]1[C@@H](c1csc2ccccc12)N(C)C(=O)CCl	1875364631	OYVLEMQZSJHLJP-SIVJFFJCSA-N	307.846	4.296	50	50	DIGA	
O=C(Nc1ccc2c(c1)Nc1ccccc1CC2)OCCCl	22340963	QFWKIKRVEJHWPT-UHFFFAOYSA-N	316.788	4.316	50	50	DIGA	
N#CC1=C(N)Oc2c(ccc3ccccc23)[C@@H]1c1cccc(F)c1	182795	IHHLLVFECSDVQV-SFHVURJKSA-N	316.335	4.197	50	50	DIGA	
C/C(=N\NC(=O)c1c(O)ccc2ccccc12)c1cccc(C)c1	17054589	UEEKZCWQEYOSME-KGENOOAVSA-N	318.376	4.008	50	50	DIGA	
Fc1cc(Br)cc(Br)c1CCl	263623811	KWVJWYLVZCLFPE-UHFFFAOYSA-N	302.368	4.090	50	50	DIGA	
CN(C)c1ccc(/C=C/C=C(/C#N)c2cccc([N+](=O)[O-])c2)cc1	5028077	YUPJFPVFXFDFNV-CZMAMTTRSA-N	319.364	4.281	50	50	DIGA	
BrC(Br)c1ccc2ccccc2n1	331214	YTSFUCJYOKYMDE-UHFFFAOYSA-N	300.981	4.023	50	50	DIGA	
N#CC1=C(N)Oc2cc3ccccc3cc2[C@@H]1c1cccs1	4089782	CZQYJAVKKZOKOE-KRWDZBQOSA-N	304.374	4.119	50	50	DIGA	
Cc1cccc(C(=O)N/N=C/c2cccc(Cl)c2Cl)c1	261173	JRZMQDBVSKEQMH-GIJQJNRQSA-N	307.180	4.066	50	50	DIGA	
Cc1c(SC#N)c(SC#N)c(C)n1C(=O)OC(C)(C)C	401296	NYUWEKMHDWDZAC-UHFFFAOYSA-N	309.416	4.035	50	50	DIGA	
COc1ccc(C(=O)NNc2ccccc2)cc1-c1ccccc1	111553977	QACBUOBVJKKXJQ-UHFFFAOYSA-N	318.376	4.119	50	50	DIGA	
CC(C)(C)[Si](C)(C)OC[C@H]1CCN(c2cccc(F)n2)C1	169794139	OBODMQKCOATHFD-ZDUSSCGKSA-N	310.489	4.069	50	50	DIGA	in-vitro
FC(F)Oc1cc(CBr)cc(Cl)c1Cl	263624967	VQBJHXDKZFILQG-UHFFFAOYSA-N	305.933	4.490	50	50	DIGA	
O=C(N/N=C/c1ccc(-c2ccccc2Cl)o1)c1ccccc1	4737903	AVZUMYQYDQLHFF-UDWIEESQSA-N	324.767	4.364	50	50	DIGA	
Fc1ccc(-c2ccc(OCCBr)cc2)c(F)c1	5715669	GOUKPOPKNAYERK-UHFFFAOYSA-N	313.141	4.406	50	50	DIGA	
CCOc1cc(C(=O)Cl)ccc1OCc1ccc(C)cc1	40451498	HFKNTRNWYMKVPS-UHFFFAOYSA-N	304.773	4.352	50	50	DIGA	
[C-]#[N+][C@H](c1ccccc1Cl)S(=O)(=O)c1ccc(C)cc1	95686550	OJTNCTIKOLHDLT-HNNXBMFYSA-N	305.786	4.040	50	50	DIGA	in-vitro
C[Si](C)(C)Oc1cc(Br)cc(Br)c1	169991039	DOMHKFJZPMCOIU-UHFFFAOYSA-N	324.088	4.425	50	50	DIGA	
FC(F)Oc1cc(CBr)c(Cl)cc1Cl	263623994	MLSOYGVIMLAGLS-UHFFFAOYSA-N	305.933	4.490	50	50	DIGA	
Cc1ccc([C@@H]2C(C#N)=C(N)Oc3c2ccc2ccccc32)s1	389913	AVSAJDURHACMJY-KRWDZBQOSA-N	318.401	4.428	50	50	DIGA	
N#C/C(=C1\SC[C@@H](c2ccccc2Cl)S1)n1ccnc1	54965340	ZRTQSJFIDWNVJW-BSHRGCEOSA-N	319.842	4.407	50	50	DIGA	in-vitro
CCOC(=O)Cc1ccc(S(F)(F)(F)(F)F)cc1N	258833838	MGCJQLATUOBMMX-UHFFFAOYSA-N	305.268	4.032	50	50	DIGA	
CCOC(=O)/C(C#N)=C\c1c2ccccc2cc2ccccc12	4991914	YLLSITVKFQWBAG-VBKFSLOCSA-N	301.345	4.463	50	50	DIGA	
N#C/C(=C\c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)c1ccccc1	5772580	IQUUXGKCHCENAK-MDWZMJQESA-N	312.712	4.038	50	50	DIGA	
C#CCOc1ccc(/C=C(/C#N)c2ccc(Cl)cc2)cc1OC	12364167	MAJXMNHFICMPTP-WJDWOHSUSA-N	323.779	4.425	50	50	DIGA	
CCN(CC)c1ccc(/C=C(/C#N)c2ccc(C#N)cc2)cc1	16426745	OAUKVJVFVRXMGE-UYRXBGFRSA-N	301.393	4.469	50	50	DIGA	
C=C1CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@@]2(C)[C@@H]1C/C=C(\C)C=O	238746183	NBGCWDAYASHSEK-WZPGAAIQSA-N	304.430	4.385	50	50	DIGA	biogenic
CC(C)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1CCC(=O)C[C@H]1O	257355706	CDBIOQBONIBUEQ-OWCLPIDISA-N	314.542	4.011	50	50	DIGA	
C[C@@H](Cl)C(=O)N1CCCC[C@H]1c1nc(C(C)(C)C)cs1	1875364481	NDWPUOBQEWWNAK-MNOVXSKESA-N	314.882	4.122	50	50	DIGA	
N#C/C(=C/c1c(F)cccc1Cl)c1ccc(C(=O)O)cc1	4820363	MVJFESVREDKKCQ-WQLSENKSSA-N	301.704	4.241	50	50	DIGA	
O=[N+]([O-])c1ccccc1SSc1ccccc1[N+](=O)[O-]	1555351	NXCKJENHTITELM-UHFFFAOYSA-N	308.340	4.302	50	50	DIGA	
C[C@@H](CCl)P(=O)(O[C@H](C)CCl)O[C@H](C)CCl	100853690	AOTIRVBHFRETEJ-HLTSFMKQSA-N	311.573	4.095	50	50	DIGA	
Cc1ccc(-c2nc(C)c([C@H](C)N(C)C(=O)CCl)s2)cc1	1324707647	YFCQNFCBNNIBPE-LBPRGKRZSA-N	322.861	4.185	50	50	DIGA	
Fc1cc(Br)c(Br)cc1CCl	263624480	QWULPTPILJVYTN-UHFFFAOYSA-N	302.368	4.090	50	50	DIGA	
CC1=C(C#N)[C@@H](c2ccc(C)cc2)C2=C(N1)c1ccccc1C2=O	481778	TVHZTDODDJLQHF-GOSISDBHSA-N	312.372	4.087	50	50	DIGA	
CC(C)(Oc1ccc(Br)cc1Cl)C(=O)Cl	40451397	WZRGRJDOUGFYII-UHFFFAOYSA-N	311.990	4.025	50	50	DIGA	
COC(=O)c1ccccc1-c1ccc(CBr)cc1	21297450	RMXGTMRDXKUUDJ-UHFFFAOYSA-N	305.171	4.035	50	50	DIGA	in-vitro
CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CCl)c2C#N)C1	2755396	PEEKNLQAZHHZIQ-SNVBAGLBSA-N	324.877	4.338	50	50	DIGA	in-vitro
CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	59044506	MSXNDXIAUQJHNS-UHFFFAOYSA-N	305.381	4.391	50	50	DIGA	
CC(C)Oc1ccccc1/C=C(\C#N)c1nc2ccccc2[nH]1	4149560	CHHSYDWSXXLNHO-RVDMUPIBSA-N	303.365	4.414	50	50	DIGA	
COC(=O)c1ccc(-c2ccc(CBr)cc2)cc1	44564086	ITBUSBAYFDTECF-UHFFFAOYSA-N	305.171	4.035	50	50	DIGA	
CC[C@@H](Br)C(=O)Nc1cccc(Cl)c1Cl	61487714	PQZYEIZMKXXIIS-ZCFIWIBFSA-N	311.006	4.105	50	50	DIGA	
FC(F)Oc1c(Cl)ccc(CBr)c1Cl	263625188	XOHCKCZKHCXVCP-UHFFFAOYSA-N	305.933	4.490	50	50	DIGA	
N#C/C(=C/c1ccc(C#N)cc1)c1ccc(Br)cc1	2879371	AEJOGPPVIHCLPT-DHDCSXOGSA-N	309.166	4.385	50	50	DIGA	
C/C(=N\NC(=O)c1cc(C)oc1C)c1ccc2ccccc2c1	5024549	DEOMEBHENMPRGP-DEDYPNTBSA-N	306.365	4.204	50	50	DIGA	
CC[C@H](C(=O)OC(=O)[C@H](CC)c1ccccc1)c1ccccc1	100102787	NMVCQWBTTHDUQD-HDICACEKSA-N	310.393	4.444	50	50	DIGA	
ClC[C@H]1C2C=CC([C@H]1CCl)[C@@H](CCl)[C@H]2CCl	169726004	BXESXWMKHIKDLA-FHGSHYRNSA-N	302.072	4.222	50	50	DIGA	
CC(C)(C)C1CCC(=C(C#N)C(=O)NCc2ccccc2)CC1	6563299	XYMDZBVENCEXLT-UHFFFAOYSA-N	310.441	4.359	50	50	DIGA	
CCCCOc1ccc(/C=N/NC(=O)Nc2ccccc2)cc1	1752664	DZSDNCDVDIKGMF-XMHGGMMESA-N	311.385	4.021	50	50	DIGA	
O=C1c2ccccc2[C@H](c2c[nH]c3ccccc23)N1CCCCl	334162951	IOQMHBBNNAJCDM-GOSISDBHSA-N	324.811	4.342	50	50	DIGA	
O=C(NNc1ccc(F)cc1)Nc1ccc(Cl)c(Cl)c1	1060885	TXCTVAUEOSWRFG-UHFFFAOYSA-N	314.147	4.281	50	50	DIGA	
CCn1c2ccccc2c2cc(NC(=O)CCCl)ccc21	20495948	HVGRULYVYIPTQH-UHFFFAOYSA-N	300.789	4.382	50	50	DIGA	
CC(C)(C)OC(=O)N1CCC[C@H](O[Si](C)(C)C(C)(C)C)C1	616618853	PLWXRGUWLVVXBG-ZDUSSCGKSA-N	315.530	4.408	50	50	DIGA	
O=C(CCl)O[C@H](c1ccc2ccccc2c1)C(F)(F)F	5605146	JCWJQPQITFHDAJ-CYBMUJFWSA-N	302.679	4.225	50	50	DIGA	
COc1ccc(CP(=O)(c2ccccc2)c2ccccc2)cc1	301414	HDRNDSLWJIOOOP-UHFFFAOYSA-N	322.344	4.209	50	50	DIGA	
CC1=C(C#N)C(c2ccc(-c3ccccc3)o2)C(C#N)=C(C)N1	19879182	QYBXKKBMRHYATQ-UHFFFAOYSA-N	301.349	4.229	50	50	DIGA	
C[C@@H](Br)C(=O)N(Cc1ccccc1)c1ccccc1	44018868	SVPMVGLFGUEUOK-CYBMUJFWSA-N	318.214	4.003	50	50	DIGA	
FC(F)Oc1cc(Cl)cc(CBr)c1Cl	263622805	BAJRIIYAQLQDNO-UHFFFAOYSA-N	305.933	4.490	50	50	DIGA	
CN(CP(=O)(c1ccccc1)c1ccccc1)c1ccccc1	156073	OWFFKSATMZDTJX-UHFFFAOYSA-N	321.360	4.094	50	50	DIGA	
Cc1ccccc1[C@H]1C(C#N)=C(N)Oc2c1ccc1ccccc21	407988	BXGLMCBCGRCMOC-LJQANCHMSA-N	312.372	4.366	50	50	DIGA	
ClC[C@H]1C2C=CC([C@H]1CCl)[C@@H](CCl)[C@@H]2CCl	169620388	BXESXWMKHIKDLA-UQEOTURGSA-N	302.072	4.222	50	50	DIGA	
CC(C)(C)[Si](C)(C)OCC(O)CO[Si](C)(C)C(C)(C)C	195947897	BICVCKKJDDTEIV-UHFFFAOYSA-N	320.622	4.391	50	50	DIGA	in-vitro
N#C/C(=C\c1ccc(Br)cc1)c1nc2ccccc2[nH]1	4457785	DZZYTIUHKWGIGD-FMIVXFBMSA-N	324.181	4.390	50	50	DIGA	
CCSc1ncc(/C=C(\C#N)c2cccc(Cl)c2)n1C	4002611	GNINROQACDDLEN-XYOKQWHBSA-N	303.818	4.250	50	50	DIGA	
O=C(Nc1cc(C(F)(F)F)ccc1Cl)OCCCl	3086113	JBKBUEHBJVTFAV-UHFFFAOYSA-N	302.079	4.146	50	50	DIGA	
CCCCC/C(=N/NC(=O)c1ccc(O)cc1)c1ccccc1	4963960	OIZCFTOFPMOJRZ-ZZEZOPTASA-N	310.397	4.107	50	50	DIGA	
ClC[C@H]1[C@@H]2C=C[C@@H]([C@H](CCl)[C@@H]2CCl)[C@H]1CCl	242437300	BXESXWMKHIKDLA-SQJYRNMJSA-N	302.072	4.222	50	50	DIGA	
Cc1scc(C(=O)N/N=C/c2ccc(C(C)(C)C)cc2)c1C	372649	YHYUGOUBPPZABD-VXLYETTFSA-N	314.454	4.426	50	50	DIGA	
CC(C)(C)[Si](OC1CC=CC1)(c1ccccc1)c1ccccc1	195940741	GCODZQWZNXYLIA-UHFFFAOYSA-N	322.524	4.282	50	50	DIGA	
O=C(CSSCC(=O)c1ccccc1)c1ccccc1	1646862	PTEHRJFFCZRFGS-UHFFFAOYSA-N	302.420	4.134	50	50	DIGA	
CCCc1ccc(/C(C)=N/NC(=O)c2csc(CC)c2)cc1	6139016	GYSORXZQVYHPGG-CPNJWEJPSA-N	314.454	4.417	50	50	DIGA	
CC(C)(C)[Si](C)(C)OCc1cncc(Br)c1	169954506	QTFJTLMTULVTIV-UHFFFAOYSA-N	302.288	4.366	50	50	DIGA	
O=C(/C=C/c1cccc2ccccc12)Oc1ccc([N+](=O)[O-])cc1	4833501	IJKCUQQEHVJTSN-MDWZMJQESA-N	319.316	4.367	50	50	DIGA	
Cc1cc([N+](=O)[O-])cc(C)c1OC(=O)Nc1ccc(Cl)cc1	2156253	RGRRRESIIGRVFZ-UHFFFAOYSA-N	320.732	4.476	50	50	DIGA	
O=C(Cc1ccccc1)NN(c1ccccc1)c1ccccc1	38977	OEERMTHTMWVPEF-UHFFFAOYSA-N	302.377	4.099	50	50	DIGA	
N#C/C(=C\c1cccc2ccccc12)S(=O)(=O)c1ccccc1	148319	VRYIXDSVVPXHAT-QGOAFFKASA-N	319.385	4.178	50	50	DIGA	
N#C/C(=C\c1cccn1-c1ccc(C(=O)O)cc1)c1ccccc1	4682583	HMGMOFGCFXIFAH-GHRIWEEISA-N	314.344	4.240	50	50	DIGA	
CCCCCCOc1ccccc1/C=N/NC(=O)c1ccccc1	334160355	BVCQPFQPNGDAEP-LTGZKZEYSA-N	324.424	4.410	50	50	DIGA	
Cc1cc(C)n2nc(-c3ccc(Cl)cc3)c(SC#N)c2n1	408892770	JMFONAGWZJNJPV-UHFFFAOYSA-N	314.801	4.240	50	50	DIGA	
CC(C)c1ccc(/C=N/NC(=O)[C@@H]2C[C@H]2c2ccccc2)cc1	62725	FNNINAXHSDHXEC-RTNGMJPVSA-N	306.409	4.064	50	50	DIGA	
CCCCSC1=C(C#N)[C@H](c2ccco2)C(C(C)=O)=C(C)N1	19759741	NVBRCGYFUVHAJB-MRXNPFEDSA-N	316.426	4.098	50	50	DIGA	
C[C@H](N)[C@H](c1ccccc1)P(c1ccccc1)c1ccccc1	100005989	JWZAIGGNEGTDMG-LAUBAEHRSA-N	319.388	4.208	50	50	DIGA	
C=C(C[C@H](O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C	169837141	RYVVIJJLDKFWFA-ZDUSSCGKSA-N	304.579	4.124	50	50	DIGA	
CCOc1cc(/C=C(/C#N)c2ccc(C#N)cc2)cc(Cl)c1O	583153	MDQGHKHBRBGQEX-CHHVJCJISA-N	324.767	4.380	50	50	DIGA	
C=CSC1=C(C#N)[C@H](c2cccc3ccccc23)CC(=O)N1	1226770	WETJCTQGNDRPGB-HNNXBMFYSA-N	306.390	4.055	50	50	DIGA	
FC(F)(F)c1cccc(Br)c1CBr	71790180	HMPNGWMCGUPJFD-UHFFFAOYSA-N	317.930	4.363	50	50	DIGA	in-vitro
C[C@@H](OC(=O)/C(C#N)=C\c1ccco1)c1cnc2ccccc2c1	132279823	HZMPSEIQVZRSJQ-NWFCWYBLSA-N	318.332	4.039	50	50	DIGA	
COc1ccc(-c2csc(/C(C#N)=C\c3cccnc3)n2)cc1	4706632	GAFDVOPQBOGLBR-DHDCSXOGSA-N	319.389	4.278	50	50	DIGA	
N#C/C(=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)O	101298	RGOSTXNBRXNEPZ-YVMONPNESA-N	308.120	4.245	50	50	DIGA	
CCCc1cc(C(=O)N/N=C/c2ccc(CC)s2)cs1	2736065	ILTVPCXDKFJUOA-CXUHLZMHSA-N	306.456	4.088	50	50	DIGA	
CCOC(=O)/C(C#N)=C/c1ccc(-c2ccc(Cl)cc2)o1	187015	YUDSFXQXAVKJOK-FMIVXFBMSA-N	301.729	4.070	50	50	DIGA	
CC(C)(C)OC(=O)n1ccc2c(CBr)cccc21	38876512	VZNWJFMNSJLKHX-UHFFFAOYSA-N	310.191	4.319	50	50	DIGA	
[C-]#[N+][C@@H](c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1	100006686	OPRPWPBVEQTKNY-OAHLLOKOSA-N	305.786	4.040	50	50	DIGA	
[C-]#[N+][C@H](c1cccc(Cl)c1)S(=O)(=O)c1ccc(C)cc1	100058517	SFOOCPOWQRFRDQ-HNNXBMFYSA-N	305.786	4.040	50	50	DIGA	
CC/C(Cc1ccccc1)=N\NC(=O)c1ccc(Cl)cc1	12384050	AFKGDYJGKKSQNJ-KNTRCKAVSA-N	300.789	4.079	50	50	DIGA	
O=S1(=O)[C@H](Cl)c2ccccc2-c2ccccc2[C@H]1Cl	1721972	ALUBSPBZSIBRBE-KBPBESRZSA-N	313.205	4.257	50	50	DIGA	
C[C@@]12CC[C@@H](c3nc4ccccc4nc31)[C@]2(C)CBr	238950815	ZRRCOFSLOVSUTR-JQAFLVLXSA-N	317.230	4.180	50	50	DIGA	
BrCCOc1ccccc1OCc1ccccc1	148081201	MXBYVGYIWFAHSP-UHFFFAOYSA-N	307.187	4.039	50	50	DIGA	
FC(F)Oc1c(CBr)ccc(Cl)c1Cl	263624914	VDHRUIJTXURBTB-UHFFFAOYSA-N	305.933	4.490	50	50	DIGA	
C[C@@H](COc1ccccc1)N(CCCl)Cc1ccccc1	53045054	QZVCTJOXCFMACW-INIZCTEOSA-N	303.833	4.195	50	50	DIGA	fda
O=C(NNc1c(Cl)cc(Cl)cc1Cl)c1ccccc1	6095782	FWASGTVTBTYRAD-UHFFFAOYSA-N	315.587	4.404	50	50	DIGA	
CC(C)(C)OC(=O)n1cc(CCl)c2cc(Cl)cnc21	95707431	ALEVEMLUIQUJNM-UHFFFAOYSA-N	301.173	4.212	50	50	DIGA	
C[C@@H](C#CB1OC(C)(C)C(C)(C)O1)O[Si](C)(C)C(C)(C)C	169904176	KGDJKWYVGUGRCG-ZDUSSCGKSA-N	310.319	4.032	50	50	DIGA	in-vitro
N#CC1=C(N)OC2=C(CCC/C2=C/c2ccoc2)[C@H]1c1ccoc1	204526	VIOWGXQWUQYGJD-KMGMULKOSA-N	320.348	4.202	50	50	DIGA	
CN(CCCl)c1oc(-c2cccc3ccccc23)nc1C#N	1857798745	XFKWEHHJDXERMS-UHFFFAOYSA-N	311.772	4.041	50	50	DIGA	
CCOc1c(/C=C(\C#N)c2nc3ccccc3[nH]2)cccc1OC	4454025	ZKXZWMILFGUVCL-SDNWHVSQSA-N	319.364	4.034	50	50	DIGA	
CCCCCCSC1=C(C#N)[C@@H](c2ccc(C)o2)CC(=O)N1	8969896	GZQWTMNUGUESAA-ZDUSSCGKSA-N	318.442	4.240	50	50	DIGA	
N#Cc1ccc(-c2ccc(OCCCBr)cc2)cc1	219677368	DDXODHKNCTZEAZ-UHFFFAOYSA-N	316.198	4.389	50	50	DIGA	
N#CC1=C(N)Oc2c(sc3ccccc23)[C@@H]1c1cccs1	445711	XLWSDDQNOHZUPS-ZDUSSCGKSA-N	310.403	4.181	50	50	DIGA	
O=C(CCCCCl)Nc1c2c(nc3ccccc13)CCC2	3878310	TVCUCBKHXUGSRT-UHFFFAOYSA-N	302.805	4.071	50	50	DIGA	biogenic
BrCCCc1ccc(CCCBr)cc1	139476541	JMDJLONNYRBOTA-UHFFFAOYSA-N	320.068	4.342	50	50	DIGA	
C[C@@H](Br)c1cccc(NC(=O)OC(C)(C)C)c1	143966327	SJPOOLAFEPROOO-SECBINFHSA-N	300.196	4.490	50	50	DIGA	
O=S1(=O)[C@@H](Cl)c2ccccc2-c2ccccc2[C@H]1Cl	1721971	ALUBSPBZSIBRBE-OKILXGFUSA-N	313.205	4.257	50	50	DIGA	
CCC(C)(C)OOC(C)(C)C#C[C@@]1(O)C[C@H]2C[C@H]1[C@@H](C)C2(C)C	252694841	QSEHPXZLHGUBIT-IHSNIMORSA-N	322.489	4.338	50	50	DIGA	biogenic
FC(F)Oc1cc(Cl)c(Cl)c(CBr)c1	263625118	WXRCVUMFLVJPIC-UHFFFAOYSA-N	305.933	4.490	50	50	DIGA	
CCOc1ccccc1/C=C(\C#N)c1nc2ccccc2n1C	3899799	NKTCYCLARIRWPE-NTCAYCPXSA-N	303.365	4.036	50	50	DIGA	
COc1ccc(CBr)cc1OCc1ccccc1	16697001	JLKLAWVKJNTSAB-UHFFFAOYSA-N	307.187	4.169	50	50	DIGA	
Cc1ccc(/C=N/NC(=O)c2ccc(Cl)c(Cl)c2)cc1	267131	LPUKCFVBOOMEDD-GIJQJNRQSA-N	307.180	4.066	50	50	DIGA	
CC(=O)c1cc(C)cc2c1N(C(=O)CCl)C(C)(C)C[C@@H]2C	334160283	ABRLEGKVYYLHCS-NSHDSACASA-N	307.821	4.055	50	50	DIGA	
O=P(OCCc1ccccc1)(c1ccccc1)c1ccccc1	100696683	ZFOYYTAKORKUGH-UHFFFAOYSA-N	322.344	4.175	50	50	DIGA	
CCC1=C[C@](C)(CC)N2C(=O)C(=C(C#N)C#N)c3cc(C)cc1c32	2218650	AEROOYRXTPKXPF-FQEVSTJZSA-N	317.392	4.118	50	50	DIGA	
CN(C)/C=C(/C#N)c1ccc(C(=O)c2ccc(Cl)cc2)s1	12861066	JCZOVWZPYLVFOC-BENRWUELSA-N	316.813	4.059	50	50	DIGA	
N#C/C(=C\c1c[nH]nc1-c1ccccc1)c1nc2ccccc2[nH]1	4457911	GUZOTNBCMQGQQN-GXDHUFHOSA-N	311.348	4.017	50	50	DIGA	
CC(/C=C/c1ccco1)=N\NC(=O)Cc1cccc2ccccc12	4614894	JOYUTOJQUVMVKO-ZIKJKZHMSA-N	318.376	4.181	50	50	DIGA	
N#C[C@H](c1ccccc1)N(CCCCl)C(=O)c1ccccc1	2028007	OWGOTKSIUUJGAS-QGZVFWFLSA-N	312.800	4.023	50	50	DIGA	
C=CCOc1cccc(/C=C(\C#N)c2nc3ccccc3[nH]2)c1	4454031	OWPPBWSHVZQQKV-RVDMUPIBSA-N	301.349	4.192	50	50	DIGA	
CCCC1CCC(=NNC(=O)c2ccc(Cl)cc2O)CC1	17031888	CMPAEXOPDSQUFO-UHFFFAOYSA-N	308.809	4.122	50	50	DIGA	
Cc1cccc(C(=O)N/N=C/c2ccc(Cl)cc2Cl)c1	222535	XOYUPCSHFWEWLL-GIJQJNRQSA-N	307.180	4.066	50	50	DIGA	
CC[C@H](Br)C(=O)Nc1cc(Cl)ccc1Cl	61487517	NGUFSJNKGQWBGW-ZETCQYMHSA-N	311.006	4.105	50	50	DIGA	
C[C@H](NC(=O)/C(C#N)=C/c1ccccc1Cl)c1ccccc1	227198	SCFRLFDVJJZFMV-XDUBLRSXSA-N	310.784	4.124	50	50	DIGA	
O=C(Cc1ccccc1)N/N=C/c1ccc(-c2ccccc2)cc1	4949000	GNSWKSYCGUTRRF-CJLVFECKSA-N	314.388	4.046	50	50	DIGA	
O=C(c1ccccc1)[C@H](Cl)C[C@@H](Cl)C(=O)c1ccccc1	501108	OPZOHGNVDPKVGX-HUUCEWRRSA-N	321.203	4.357	50	50	DIGA	
C=CCCCCCCCCC(=O)N/N=C/c1ccccc1OC	4794873	XAFIYUDSBMHFRX-CAPFRKAQSA-N	316.445	4.452	50	50	DIGA	
O=C(c1ccccc1)[C@@H](Cl)C[C@@H](Cl)C(=O)c1ccccc1	501106	OPZOHGNVDPKVGX-GASCZTMLSA-N	321.203	4.357	50	50	DIGA	
CN(C)c1ccc(/C=C(\C#N)c2nc3ccccc3s2)cc1	4247203	KEPVWOGMRMBPGI-SDNWHVSQSA-N	305.406	4.426	50	50	DIGA	
COc1ccc(/C(C#N)=C2\C=C(Cl)C(=NO)C=C2Cl)cc1	254129519	QMLYOPFBIJNSGD-SVNALKILSA-N	321.163	4.062	50	50	DIGA	
N#C/C(=C\c1ccc(C(=O)O)cc1)c1nc2ccccc2s1	4040044	AFFGSYWRKXGGAO-UKTHLTGXSA-N	306.346	4.059	50	50	DIGA	
CC(C)c1ccc(/C=C(/C#N)C(=O)Nc2ccc(O)cc2)cc1	12382908	CERQZZQLDDCIAU-WJDWOHSUSA-N	306.365	4.061	50	50	DIGA	
N#C/C(=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1)C(N)=S	2847140	IXJLAGPYGMGOKE-WEVVVXLNSA-N	323.204	4.446	50	50	DIGA	
CCCCCc1ccc(/C(C)=N/NC(=O)c2ccoc2C)cc1	5419243	YUZIHJJGHVASFK-XSFVSMFZSA-N	312.413	4.475	50	50	DIGA	
N#C/C(=C\C=C\c1cccc([N+](=O)[O-])c1)c1nc2ccccc2[nH]1	612546	CHTOHJBGMJEQKS-VWQNNZLTSA-N	316.320	4.091	50	50	DIGA	
CCC1=C[C@@](C)(CC)N2C(=O)C(=C(C#N)C#N)c3cc(C)cc1c32	2218651	AEROOYRXTPKXPF-HXUWFJFHSA-N	317.392	4.118	50	50	DIGA	
BrC[C@@]12C[C@@H]3C[C@@H](C[C@@](Br)(C3)C1)C2	101165952	SKQVGBXLHPBGHY-CKIJPRSSSA-N	308.057	4.115	50	50	DIGA	
O=C(N/N=C/c1ccc2ccccc2c1)c1cccc(Cl)c1	65543	YGZRFUYCEZITSZ-UDWIEESQSA-N	308.768	4.257	50	50	DIGA	
CC[Si]1(CC)O[Si](CC)(CC)O[Si](CC)(CC)O1	169897920	KMPBCFZCRNKXSA-UHFFFAOYSA-N	306.627	4.496	50	50	DIGA	in-vitro
O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccc(-c2ccccc2)cc1	288216	BCHPTAXOHHMTJW-UHFFFAOYSA-N	319.316	4.481	50	50	DIGA	
CSC1=C(C#N)C2(CCCCC2)C2=C(CC(C)(C)CC2=O)N1	18006193	SKEMNRUBYYAFRX-UHFFFAOYSA-N	316.470	4.281	50	50	DIGA	
COC(=O)/C(C#N)=C/c1ccc(-c2ccccc2C(F)(F)F)o1	4541842	NORCGYDXMJGIRQ-CSKARUKUSA-N	321.254	4.045	50	50	DIGA	
Cc1ccc(C=NNC(=O)c2ccccc2Oc2ccccc2)o1	255980992	JJEDWBQZCRESJL-UHFFFAOYSA-N	320.348	4.144	50	50	DIGA	
N#CC1=C(N)Oc2c(ccc3ccccc23)[C@H]1c1cccs1	79906	RLDHRFZYYHWZQU-MRXNPFEDSA-N	304.374	4.119	50	50	DIGA	aggregator
Cc1ccc(C)c([C@H](C)NC(=O)/C(C#N)=C\c2sccc2C)c1	17066499	HXJRWLDYPIJVTJ-HEUOVEHFSA-N	324.449	4.458	50	50	DIGA	
O=C1OC(=O)c2c(Cl)cc(Cl)c3c(Cl)ccc1c23	101358877	OLDDXBCEAAZLMM-UHFFFAOYSA-N	301.512	4.111	50	50	DIGA	
O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl	65393	PIIJDVVQKMBVNK-YBFXNURJSA-N	321.207	4.076	50	50	DIGA	
O=C(CCCC[C@H]1CCSS1)Nc1ccc2[nH]cnc2c1	170625430	LIPXAUJSVQYLMT-LBPRGKRZSA-N	321.471	4.216	50	50	DIGA	biogenic
C=CCCCCCCCCC(=O)N/N=C/c1ccccc1O	3091558	WCTURYLHSWCFTQ-XDJHFCHBSA-N	302.418	4.149	50	50	DIGA	
CCCC[C@@H](CC)COC(=O)/C(C#N)=C/c1ccc(OC)cc1	5193368	OANCBBZDLGRVNU-YHZJOHHESA-N	315.413	4.362	50	50	DIGA	
CCOc1cc2c(cc1/C=C(\C#N)c1ccc(F)cc1)OCO2	467364	ZRZCOSGOYYPAEC-VGOFMYFVSA-N	311.312	4.017	50	50	DIGA	
N#C/C(=C/c1ccc(Br)cc1)c1ccc(C#N)cc1	16393558	NZFJQQUITGOOMP-DHDCSXOGSA-N	309.166	4.385	50	50	DIGA	
O=C(N/N=C/c1ccc(-c2ccccc2)cc1)c1ccccc1	301099	OWMYGOWDUJXYDD-RCCKNPSSSA-N	300.361	4.118	50	50	DIGA	
O=C(CCc1ccccc1)N/N=C/c1c(Cl)cccc1Cl	273669	VMDAQEFWZPOOFO-YBFXNURJSA-N	321.207	4.076	50	50	DIGA	
C/C(=N\NC(=O)c1cccs1)c1ccc(Cl)cc1Cl	4599051	VBONNHHPHCUKTK-LZYBPNLTSA-N	313.209	4.209	50	50	DIGA	
O=C(COc1ccc(-c2ccccc2)cc1)NN=C1CCCCC1	4372901	VFLVNBQFLMTYPY-UHFFFAOYSA-N	322.408	4.169	50	50	DIGA	
CSc1ccc(/C=C(\C#N)c2nc3ccccc3n2C)cc1	4367520	ZBSABIWKYKBVQB-SDNWHVSQSA-N	305.406	4.359	50	50	DIGA	
C=CCOc1ccc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)cc1	12343872	MPLVQTITBKDCJX-VBKFSLOCSA-N	306.321	4.224	50	50	DIGA	
CC(C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	59878434	PXIMQGSMXJFQOF-UHFFFAOYSA-N	305.381	4.389	50	50	DIGA	in-vitro
CC[C@@H](Br)C(=O)Nc1ccc(Cl)c(Cl)c1	61487626	NQNRIFVEKSFDMB-SSDOTTSWSA-N	311.006	4.105	50	50	DIGA	
N#C/C(=C/c1ccc(N2CCCCC2)o1)c1cccc([N+](=O)[O-])c1	5028068	OZVIFPUSAHJSGT-QINSGFPZSA-N	323.352	4.242	50	50	DIGA	
O=C(Cl)c1cc(-c2ccccn2)nc2ccc(Cl)cc12	40451309	AYNIYAKUHVCKJO-UHFFFAOYSA-N	303.148	4.329	50	50	DIGA	
C/C(=N\NC(=O)c1ccc(OC2CCCC2)cc1)c1ccccc1	372800	BMEJCCUXFKXLNR-RCCKNPSSSA-N	322.408	4.162	50	50	DIGA	
COC(=O)c1ccccc1-c1ccccc1CBr	38526337	WPLRHUGEKOPRMA-UHFFFAOYSA-N	305.171	4.035	50	50	DIGA	
CC(C)(C)C1CCC(=NNC(=O)[C@@]2(C)CC2(Cl)Cl)CC1	17054834	VXCAUQXKGBOPLH-LNUXAPHWSA-N	319.276	4.279	50	50	DIGA	
C[C@@H](Br)C(=O)c1ccc(OCc2ccccc2)cc1	1572570	LSQLSCUJBXFBRB-GFCCVEGCSA-N	319.198	4.232	50	50	DIGA	in-vitro
C[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1	73312906	WFZGOJVHXZLREL-QGZVFWFLSA-N	321.360	4.266	50	50	DIGA	
Fc1c(Br)cc(Br)cc1CCl	263625358	ZESNRQSMXSLSKE-UHFFFAOYSA-N	302.368	4.090	50	50	DIGA	
Cc1ccc2nc(/C(C#N)=C/c3ccc(C)c([N+](=O)[O-])c3)[nH]c2c1	5023380	ODHIJTSRTJHGCZ-RIYZIHGNSA-N	318.336	4.152	50	50	DIGA	
CCc1ccc(-c2n[nH]cc2/C=C(/C#N)C(=O)C(C)(C)C)cc1	17031576	BULWYBYUHJYOQC-GDNBJRDFSA-N	307.397	4.161	50	50	DIGA	
C=CCOc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1	4756235	NXXZUALMEICENG-NTCAYCPXSA-N	301.349	4.192	50	50	DIGA	
N#C/C(=C\c1ccco1)c1nc(-c2ccc3c(c2)OCO3)cs1	5009636	KQCOVYKSGKCRQP-WUXMJOGZSA-N	322.345	4.196	50	50	DIGA	
N#CC(C(=O)c1cccc2ccccc12)=C1Nc2ccccc2N1	4312740	KYUWGTISKXCBEH-UHFFFAOYSA-N	311.344	4.295	50	50	DIGA	
CC[C@@]1(C)Cc2ccccc2C(NC(=O)c2ccccc2)=C1C#N	528789	XPMCJRGCOLKVPI-NRFANRHFSA-N	316.404	4.324	50	50	DIGA	
ClCCOCCOc1c(Cl)cc(Cl)cc1Cl	1641066	FSIOOKJTULGVTQ-UHFFFAOYSA-N	304.000	4.281	50	50	DIGA	
Cc1ccc(P(c2ccc(C)cc2)c2ccc(C)cc2)cc1	59210146	WXAZIUYTQHYBFW-UHFFFAOYSA-N	304.373	4.370	50	50	DIGA	in-vitro
Cc1[nH]c2ccccc2c1[C@@H]1c2ccccc2C(=O)N1CCCl	334163274	NIOKCXGEAGWCDB-SFHVURJKSA-N	324.811	4.260	50	50	DIGA	
COC12c3ccccc3C(c3ccccc31)[C@@H](Cl)[C@H]2Cl	3127974	SYKRVNSPZBOOCV-JCCCHCCOSA-N	305.204	4.250	50	50	DIGA	
CCOc1cc(C(=O)Cl)ccc1OCc1cccc(F)c1	40451515	NLFPCILIVWVYMR-UHFFFAOYSA-N	308.736	4.182	50	50	DIGA	
Cc1ccccc1/C=N/NC(=O)c1ccc(-c2ccccc2)cc1	2854184	ZSLFEZMOFKMMFC-PXLXIMEGSA-N	314.388	4.426	50	50	DIGA	
Cc1ccc2nc(/C(C#N)=C\c3cc(Cl)ccc3O)[nH]c2c1	5906621	IUALLWLXDWZCFE-GHXNOFRVSA-N	309.756	4.295	50	50	DIGA	
FC(F)(F)c1ccc(CBr)c(Br)c1	95836207	QXNLLMCGCALGBW-UHFFFAOYSA-N	317.930	4.363	50	50	DIGA	
CCCC[C@@H](Br)C(=O)OC/C=C/c1ccccc1	3080822	QWUVCUISTSDCLI-DNGMOHDESA-N	311.219	4.197	50	50	DIGA	
CC1=C(C#N)C(c2ccc(Cl)c(Cl)c2)C(C#N)=C(C)N1	19419670	BULNZDRGZAEIFA-UHFFFAOYSA-N	304.180	4.275	50	50	DIGA	
C[Si](C)(C)[C@@H](F)P(=O)(c1ccccc1)c1ccccc1	169872984	IUNVBCLZEJEXPV-INIZCTEOSA-N	306.393	4.174	50	50	DIGA	
N#CC1=C(N)Oc2cc3ccccc3cc2[C@H]1c1cccs1	4089784	CZQYJAVKKZOKOE-QGZVFWFLSA-N	304.374	4.119	50	50	DIGA	
CC(C)(C)C(=O)/C(C#N)=C\c1c[nH]nc1-c1ccc(Cl)cc1	17052611	JOVDSEQZAIEWSM-WQLSENKSSA-N	313.788	4.252	50	50	DIGA	
C/C(=N\NC(=O)c1csc(C)c1C)c1ccc(Cl)s1	373105	CVNSAKWEPIAVNF-OVCLIPMQSA-N	312.847	4.234	50	50	DIGA	
N#C/C(=C\c1cc2c(cc1Cl)OCO2)c1nc2ccccc2[nH]1	4321636	MMJYZXBLPNFTNY-VZUCSPMQSA-N	323.739	4.009	50	50	DIGA	
CCCCc1ccc(NC(=O)/C(C#N)=C\c2ccc(O)cc2)cc1	17055322	WDLVQOHSAZXPRW-LGMDPLHJSA-N	320.392	4.280	50	50	DIGA	
C[C@@H](CCl)O[P@](=O)(O[C@H](C)CCl)[C@@H](C)CCl	254822042	AOTIRVBHFRETEJ-RESOEMQKSA-N	311.573	4.095	50	50	DIGA	
Cc1cccc(C(=O)NN(c2ccccc2)c2ccccc2)c1	101296	PDBQFMOUWZIFPI-UHFFFAOYSA-N	302.377	4.478	50	50	DIGA	
CC(C)(C)C1CCC(=C(C#N)C(=O)NC2CCCCC2)CC1	375069	LFCPJIVLWOYDTP-UHFFFAOYSA-N	302.462	4.492	50	50	DIGA	
CC[C@]1(C)Cc2ccccc2C(NC(=O)c2ccccc2)=C1C#N	528790	XPMCJRGCOLKVPI-OAQYLSRUSA-N	316.404	4.324	50	50	DIGA	
C/C(=N\NC(=O)c1cccc2ccccc12)c1ccc(F)cc1	12343228	RRCPAJIBDUGSEC-FYJGNVAPSA-N	306.340	4.133	50	50	DIGA	
C/C(=N\NC(=O)c1cccs1)C12CC3CC(CC(C3)C1)C2	20159450	DYXMMTQFEOLCRI-WOJGMQOQSA-N	302.443	4.070	50	50	DIGA	
Cc1cc(C)c(CBr)c(C)c1CBr	3123641	WCSDNXZKHJSIMH-UHFFFAOYSA-N	306.041	4.402	50	50	DIGA	
N#C/C(=C/c1ccc(O)c(Cl)c1)c1ccc([N+](=O)[O-])cc1	12393002	DGXZTONZUIWWAU-GHXNOFRVSA-N	300.701	4.018	50	50	DIGA	
CO[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C=C1Br	169834807	FNPYTMVWCQCQKK-MWLCHTKSSA-N	307.304	4.074	50	50	DIGA	
CCCCc1ccc(OCC(=O)NN=C2CCC(C)CC2)cc1	4366010	HFSICKYYEFTKPV-UHFFFAOYSA-N	316.445	4.090	50	50	DIGA	
Cc1cc(C(=O)NN=C(c2ccccc2)c2ccccc2)c(C)o1	228355	KSAXXCZJLPWOGH-UHFFFAOYSA-N	318.376	4.079	50	50	DIGA	
C/C(=N/NC(=O)c1ccccc1)c1ccc2c3c(cccc13)CC2	4992239	AQNYYEHDNRDANO-HMAPJEAMSA-N	314.388	4.092	50	50	DIGA	
C[C@H](NC(=O)CCl)c1ccc(Oc2ccccc2)c(F)c1	1253962994	HONSBDMHQDETGD-NSHDSACASA-N	307.752	4.034	50	50	DIGA	
Cc1ccc(-c2csc(NC(=O)C(Cl)Cl)n2)cc1C	150305	PENIJAOPIIBBNX-UHFFFAOYSA-N	315.225	4.169	50	50	DIGA	
N#CSCCCCCOc1ccccc1Br	2880432	MRWHGEMPYYZBOJ-UHFFFAOYSA-N	300.221	4.212	50	50	DIGA	
CC(=O)CC[C@@H](C=O)[C@@H](CO[Si](C)(C)C(C)(C)C)C(C)C	169833295	XMHICJFXIVWDME-HOTGVXAUSA-N	314.542	4.465	50	50	DIGA	
CCOc1ccc(C(=O)N/N=C/c2ccc3ccccc3c2)cc1	4956958	JNSDYXPSXIKRJT-KGENOOAVSA-N	318.376	4.002	50	50	DIGA	
CC(=O)c1cn(-c2cccc(S(F)(F)(F)(F)F)c2)nn1	643919638	ULPOFQYUXYIWQR-UHFFFAOYSA-N	313.251	4.127	50	50	DIGA	
N#CC1=C(n2cccc2)OC2=C(C(=O)CCC2)[C@@H]1c1cccs1	1383250	ZNEDOLFTTWNNPD-INIZCTEOSA-N	322.389	4.063	50	50	DIGA	
Cc1ccc(/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)s1	17056785	CWJQLYGPMPJXEN-RIYZIHGNSA-N	323.826	4.048	50	50	DIGA	
O=C(N/N=C/c1cccc(Cl)c1Cl)Nc1ccccc1	297297	LUSVDTGEASQYGO-RQZCQDPDSA-N	308.168	4.149	50	50	DIGA	
CC(C)(C)[Si](C)(C)OCC/C=C\I	169831949	KMGHBJQKUTZGJI-VURMDHGXSA-N	312.267	4.347	50	50	DIGA	
CCOc1ccc(/C=C(/C#N)c2nc3cc(C)ccc3[nH]2)cc1	4955695	QKMVIVJBODVNAA-PTNGSMBKSA-N	303.365	4.334	50	50	DIGA	
COc1ccc(Sc2ccccc2C(=O)Cl)c(OC)c1	2024162	YGNSRVRRAOKBKR-UHFFFAOYSA-N	308.786	4.234	50	50	DIGA	
N#C/C(=C\c1ccc(-c2ccccc2)o1)C(=O)Nc1ccccc1	134269	VXBBXYDGXHVSSM-DTQAZKPQSA-N	314.344	4.492	50	50	DIGA	
C=CCOc1ccc(/C=C(\C#N)c2nc3ccccc3n2C)cc1	4755488	AIBHBPIRCZKLTJ-DTQAZKPQSA-N	315.376	4.202	50	50	DIGA	
Fc1cc(CCl)c(Br)cc1Br	263623736	KGQBXWDVFJGQMO-UHFFFAOYSA-N	302.368	4.090	50	50	DIGA	
N#CC1=C(N)Oc2ccc3ccccc3c2[C@@H]1c1cccc(F)c1	58768	YYUAYXUXBDYJGP-GOSISDBHSA-N	316.335	4.197	50	50	DIGA	
CCOc1ccc(/C=C(\C#N)C(=O)N[C@H](C)CC)c2ccccc12	2970263	LJNOLCVUWGBECP-RGHBXIHOSA-N	322.408	4.060	50	50	DIGA	
Cc1ccccc1P(c1ccccc1C)c1ccccc1C	59092146	COIOYMYWGDAQPM-UHFFFAOYSA-N	304.373	4.370	50	50	DIGA	in-vitro
C[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1	73312903	WFZGOJVHXZLREL-KRWDZBQOSA-N	321.360	4.266	50	50	DIGA	
FC(F)(F)c1cc(Br)cc(CBr)c1	87489396	CRKZDDPRUZNPKL-UHFFFAOYSA-N	317.930	4.363	50	50	DIGA	in-vitro
C/C(=N\NC(=O)c1sc2ccccc2c1Cl)c1ccco1	4471577	QBSRNYKKMOOMMH-RQZCQDPDSA-N	318.785	4.302	50	50	DIGA	
Cc1cccc(O[C@@H](C)C(=O)N/N=C/c2ccc(C(C)C)cc2)c1	137037	XEVMSTDIAJDVCJ-REIAIGDLSA-N	324.424	4.036	50	50	DIGA	
FC(F)(F)c1cccc(CBr)c1Br	85224456	MMEFOGIEJZDPAP-UHFFFAOYSA-N	317.930	4.363	50	50	DIGA	in-vitro
O=C(NNc1ccccc1)c1sc2ccccc2c1Cl	3190628	OWPPNIUTRHWLIB-UHFFFAOYSA-N	302.786	4.312	50	50	DIGA	
C[C@H]1C[C@H](OC(=O)c2ccccc2)C[C@@H](C)[C@@H]1Br	254738277	QLLUZMXTUYLRGP-WVKUQDAKSA-N	311.219	4.042	50	50	DIGA	
C[C@@H](Cl)C(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2	74941492	NEFPUFIUDSKJSL-ZJUUUORDSA-N	324.877	4.337	50	50	DIGA	
N#C/C(=C\c1ccc(-c2ccc(Cl)cc2Cl)o1)C(N)=S	2883430	ZEFJBLIPDRCXKO-VMPITWQZSA-N	323.204	4.446	50	50	DIGA	
CC(=O)[C@H](Cl)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1	4050770	CGGPRYOOBYAENY-SNVBAGLBSA-N	318.644	4.463	50	50	DIGA	
O=C(Nc1ccccc1CBr)OCc1ccccc1	74938131	GPZUDOZFMADUBM-UHFFFAOYSA-N	320.186	4.330	50	50	DIGA	
Fc1ccc(Br)c(Br)c1CCl	263624394	QBMSGACTLNBEAJ-UHFFFAOYSA-N	302.368	4.090	50	50	DIGA	
COc1cc2c(cc1NC(=O)C(Cl)Cl)oc1ccccc12	4755246	LLMNGEGHPCNJOR-UHFFFAOYSA-N	324.163	4.337	50	50	DIGA	
CC(C)[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1CCC(=O)C[C@H]1O	257355705	CDBIOQBONIBUEQ-HRCADAONSA-N	314.542	4.011	50	50	DIGA	
O=C1O[C@@](OCCCCCl)(c2ccccc2)c2ccccc21	4838707	FOVLLVBJRZXXCQ-SFHVURJKSA-N	316.784	4.094	50	50	DIGA	
Cc1cccc(P(c2cccc(C)c2)c2cccc(C)c2)c1	59684669	LFNXCUNDYSYVJY-UHFFFAOYSA-N	304.373	4.370	50	50	DIGA	in-vitro
CC[C@@H](Br)C(=O)Nc1cc(Cl)ccc1Cl	61487518	NGUFSJNKGQWBGW-SSDOTTSWSA-N	311.006	4.105	50	50	DIGA	
N#CC(C#N)=Cc1ccc(COc2ccc(F)cc2Cl)o1	2766653	UDJAAWRDQIRWNI-UHFFFAOYSA-N	302.692	4.082	50	50	DIGA	
CC[C@H](C(=O)OC(=O)[C@@H](CC)c1ccccc1)c1ccccc1	100102784	NMVCQWBTTHDUQD-ROUUACIJSA-N	310.393	4.444	50	50	DIGA	
ClC[C@H]1C2C=CC([C@@H]1CCl)[C@@H](CCl)[C@@H]2CCl	169620389	BXESXWMKHIKDLA-QSTBHEHHSA-N	302.072	4.222	50	50	DIGA	
CC1=C(C#N)C(c2cccc(Cl)c2Cl)C(C#N)=C(C)N1	408698	SRNZQSTZGBXFAH-UHFFFAOYSA-N	304.180	4.275	50	50	DIGA	
N#C/C(=C/c1cc2c(cc1Cl)OCO2)c1cccc(F)c1	4825821	LCYWWLRSLNUPMU-QCDXTXTGSA-N	301.704	4.272	50	50	DIGA	
N#C/C(=C\c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2s1	4488288	BZRGZMKGMOAWJD-FMIVXFBMSA-N	307.334	4.269	50	50	DIGA	
CC(C)c1cc(C(=O)N/N=C/c2c[nH]c3ccccc23)cs1	2744179	QODZOHYFHQVKIZ-DJKKODMXSA-N	311.410	4.117	50	50	DIGA	
CCc1ccc(/C(C)=N/NC(=O)c2csc(CC)c2)cc1	17025130	XMUPJGJLSITZFL-LDADJPATSA-N	300.427	4.027	50	50	DIGA	
Fc1cc(N=C=S)c(Br)cc1Br	15444491	XHLIKYXVNNJXSR-UHFFFAOYSA-N	310.973	4.085	50	50	DIGA	
CCOc1ccc(/C=C(/C#N)c2ccc(C#N)cc2)cc1OC	16400210	VGGAJWGYYKRZHL-YVLHZVERSA-N	304.349	4.030	50	50	DIGA	
C[C@H](Cl)C(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2	74941487	NEFPUFIUDSKJSL-VHSXEESVSA-N	324.877	4.337	50	50	DIGA	
C[C@H](CCl)OP(=O)(O[C@H](C)CCl)[C@H](C)CCl	100853693	AOTIRVBHFRETEJ-IWSPIJDZSA-N	311.573	4.095	50	50	DIGA	
FC(F)(F)c1cc(CBr)ccc1Br	71790181	UHHXITPNGSCOBA-UHFFFAOYSA-N	317.930	4.363	50	50	DIGA	in-vitro
O=C(N/N=C/c1ccc(-c2ccccc2)cc1)c1cccs1	232498	IHYXNSVIQRBXOZ-CPNJWEJPSA-N	306.390	4.179	50	50	DIGA	
C[C@H]1CCN(C(=O)CCl)c2cc(C(F)(F)F)ccc2S1	1775996354	MZBCAMPJHZBLDI-QMMMGPOBSA-N	323.767	4.162	50	50	DIGA	
N#C/C(=C\c1cccc(Oc2ncccn2)c1)c1cccs1	1384380	QHUSPNBUBPADOG-GXDHUFHOSA-N	305.362	4.395	50	50	DIGA	
N#C/C(=C\c1c[nH]nc1-c1cccs1)c1nc2ccccc2[nH]1	3903772	MCIQRNBRJOCWNA-DHZHZOJOSA-N	317.377	4.079	50	50	DIGA	
CCCCCC(=O)N/N=C/c1ccc(N(CCC)CCC)cc1	2837459	DPYVJRBCIDQAJL-CAPFRKAQSA-N	317.477	4.343	50	50	DIGA	
C[C@H](Cl)C(=O)Nc1ccc(-c2nc3ccccc3o2)cc1	74941436	MSTDEYKJLXXEKY-JTQLQIEISA-N	300.745	4.061	50	50	DIGA	
CC(C)(C)C(=O)Nc1cccc(OC(F)(F)[C@H](F)Cl)c1	239671	ZKWLJTJNSFLHJE-JTQLQIEISA-N	309.715	4.177	50	50	DIGA	
Cc1ccc([C@H]2CC(=O)NC(SCCC(C)C)=C2C#N)cc1	9331813	YBWRDKQXJNOTLP-OAHLLOKOSA-N	314.454	4.113	50	50	DIGA	
CCCCCCCCCC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1	100647810	UIJHCZLQHQODON-NBVRZTHBSA-N	319.405	4.186	50	50	DIGA	
Cc1c(C(=O)CBr)sc2ccc(Cl)cc12	162029	HBNULIMIUQEVFS-UHFFFAOYSA-N	303.608	4.441	50	50	DIGA	in-vitro
CCOc1ccc(/C=C(/C#N)c2nc3ccccc3[nH]2)cc1OC	16667718	SEEPOTKWXJUZSV-UVTDQMKNSA-N	319.364	4.034	50	50	DIGA	
C/C(=N\NC(=O)c1ccoc1C)c1ccc(Cl)cc1Cl	232370	LVXNUNKQEMZCSN-CAOOACKPSA-N	311.168	4.049	50	50	DIGA	
N#C/C(=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1)C(N)=S	80002	OZTKBEMOEMPBGI-JXMROGBWSA-N	322.311	4.158	50	50	DIGA	
COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1	101613	MQWBKGVJHRTRLG-UHFFFAOYSA-N	318.376	4.178	50	50	DIGA	aggregator
CC1=C(C#N)C(c2c(Cl)cccc2Cl)C(C#N)=C(C)N1	1387501	WHWAFMOYVYOGLM-UHFFFAOYSA-N	304.180	4.275	50	50	DIGA	
Cc1ccc(-c2csc(NC(=O)C(Cl)Cl)n2)c(C)c1	475451	BAQMHOJBOZKGFN-UHFFFAOYSA-N	315.225	4.169	50	50	DIGA	
FC(F)(F)c1ccc(CBr)cc1Br	82048416	LILRRORFROBNDB-UHFFFAOYSA-N	317.930	4.363	50	50	DIGA	in-vitro
C[C@@H]1C[C@@H]1[C@H](c1csc2ccccc12)N(C)C(=O)CCl	1875364630	OYVLEMQZSJHLJP-RSAASHCRSA-N	307.846	4.296	50	50	DIGA	
N#CC1=C(N)Oc2c(ccc3ccccc23)[C@H]1c1ccsc1	63305	PQFCHSPTBSKRFY-MRXNPFEDSA-N	304.374	4.119	50	50	DIGA	
Cc1ccc([C@H]2C(C#N)=C(N)Oc3cc4ccccc4cc32)cc1	4089801	NBEFLMLNIZMKQH-HXUWFJFHSA-N	312.372	4.366	50	50	DIGA	
Cc1ccc(/C=N/NC(=O)c2ccccc2Oc2ccccc2)o1	29042288	JJEDWBQZCRESJL-DEDYPNTBSA-N	320.348	4.144	50	50	DIGA	in-vitro
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@H](Cl)C[C@@H]12	4215307	UQIPVSBPFZSWGD-ILYVXUQDSA-N	318.844	4.338	50	50	DIGA	
COc1cc(C(=O)Cl)ccc1OCc1cccc(Cl)c1	40451461	JEIJIQPDXNEOOQ-UHFFFAOYSA-N	311.164	4.307	50	50	DIGA	
COc1ccc2ccccc2c1/C=N/NC(=O)Nc1ccccc1	296889	VFYKAMXOWHRYFO-DEDYPNTBSA-N	319.364	4.004	50	50	DIGA	
Cc1ccccc1[C@H]1CC(=O)NC(SCCC(C)C)=C1C#N	459083	XCMKKBBZBJMPJK-OAHLLOKOSA-N	314.454	4.113	50	50	DIGA	
O=C(Cl)c1csc(Cc2c(Cl)cccc2Cl)n1	2387796	CEHIRIMBRCVIJL-UHFFFAOYSA-N	306.601	4.420	50	50	DIGA	
CC(C)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1CCC(=O)C[C@@H]1O	169833282	CDBIOQBONIBUEQ-PMPSAXMXSA-N	314.542	4.011	50	50	DIGA	
N#CC1=C(N)Oc2ccc3ccccc3c2[C@H]1c1ccc(F)cc1	134178	XMHJQMYYHQSSEN-SFHVURJKSA-N	316.335	4.197	50	50	DIGA	
N#CC(C#N)=Cc1cn(Cc2cnc(Cl)s2)c2ccccc12	1394849	AJOWPEMLSWEROM-UHFFFAOYSA-N	324.796	4.230	50	50	DIGA	
COC12c3ccccc3C(c3ccccc31)[C@H](Cl)[C@@H]2Cl	3127971	SYKRVNSPZBOOCV-YZUHTNEWSA-N	305.204	4.250	50	50	DIGA	
C[C@@H](NC(=O)CCl)c1ccc(Oc2ccccc2)c(F)c1	1253962993	HONSBDMHQDETGD-LLVKDONJSA-N	307.752	4.034	50	50	DIGA	
Cc1ccc(OCC(=O)NN=C2CCC(C(C)(C)C)CC2)cc1	4372789	LMOLZKNTRFXMCA-UHFFFAOYSA-N	316.445	4.082	50	50	DIGA	
Cc1ccccc1-n1c(CCl)nc2ccc(Cl)cc2c1=O	6303100	MJODSXUDTBPFAW-UHFFFAOYSA-N	319.191	4.086	50	50	DIGA	
Cc1ccc(NC(=O)Oc2ccc([N+](=O)[O-])c(C)c2)cc1Cl	2172708	DEGNAKSGZYZTGQ-UHFFFAOYSA-N	320.732	4.476	50	50	DIGA	
N#C/C(=C1/SC[C@@H](c2ccccc2Cl)S1)n1ccnc1	2016032	ZRTQSJFIDWNVJW-REQDGWNSSA-N	319.842	4.407	50	50	DIGA	world
O=C(Nc1ccc(Br)cc1)[C@H](Cl)c1ccccc1	5901872	ZQHXFFIGRPGHER-CYBMUJFWSA-N	324.605	4.368	50	50	DIGA	
c1ccc([P+](c2ccccc2)(c2ccccc2)C2CC2)cc1	59964403	UMOWYCSSGJQQHE-UHFFFAOYSA-N	303.365	4.143	50	50	DIGA	
N#CC1=C(N)Oc2c(ccc3ccccc23)[C@H]1c1cccc(F)c1	182796	IHHLLVFECSDVQV-GOSISDBHSA-N	316.335	4.197	50	50	DIGA	
COc1cc(C(=O)Cl)ccc1OCc1ccc(Cl)cc1	2388868	VISOOQSAXJNSRP-UHFFFAOYSA-N	311.164	4.307	50	50	DIGA	
CCOC(=O)Cc1cc(S(F)(F)(F)(F)F)ccc1N	258838165	VQQSUGNECCXPPN-UHFFFAOYSA-N	305.268	4.032	50	50	DIGA	
O=C(CCl)Nc1nc(-c2ccc(Cl)cc2Cl)cs1	1392126	QHNSPZAJVUZNHC-UHFFFAOYSA-N	321.616	4.294	50	50	DIGA	
CC(C)(C)C(=O)Nc1cccc(OC(F)(F)[C@@H](F)Cl)c1	239669	ZKWLJTJNSFLHJE-SNVBAGLBSA-N	309.715	4.177	50	50	DIGA	
COC12c3ccccc3C(c3ccccc31)[C@@H](Cl)[C@@H]2Cl	3127972	SYKRVNSPZBOOCV-GMRIPVOYSA-N	305.204	4.250	50	50	DIGA	
O=C(N/N=C/c1c2ccccc2cc2ccccc12)c1ccco1	62094	IZGSIEIQDWSKND-FYJGNVAPSA-N	314.344	4.350	50	50	DIGA	
CCCCSC1=C(C#N)[C@@H](c2ccco2)C(C(C)=O)=C(C)N1	19759738	NVBRCGYFUVHAJB-INIZCTEOSA-N	316.426	4.098	50	50	DIGA	
O=C(Nc1nc2ccccc2s1)[C@H](Cl)c1ccccc1	37009283	BRIYPAAWPVVJSI-CYBMUJFWSA-N	302.786	4.215	50	50	DIGA	
CCN(CCCl)CCOc1ccc(-c2ccccc2)cc1	1679454	DWXOXAMHEWFPRG-UHFFFAOYSA-N	303.833	4.293	50	50	DIGA	
C[C@@H]1C[C@@H]1[C@@H](c1csc2ccccc12)N(C)C(=O)CCl	1875364632	OYVLEMQZSJHLJP-XAGWURHQSA-N	307.846	4.296	50	50	DIGA	
O=C(N/N=C/c1ccc(Cl)cc1)c1cccc2ccccc12	301088	ONYHTGNKVONFSW-UDWIEESQSA-N	308.768	4.257	50	50	DIGA	
COC(=O)c1ccc(/C=C(\C#N)c2nc3ccccc3s2)cc1	4291978	QMDBUAMFOQDGNW-GXDHUFHOSA-N	320.373	4.147	50	50	DIGA	
CCOc1cc(C(=O)Cl)ccc1OCc1ccccc1C	40451511	GOIXVCHTRZWMSW-UHFFFAOYSA-N	304.773	4.352	50	50	DIGA	
Cc1ccc(C)c([C@H](C)NC(=O)/C(C#N)=C/c2cccs2)c1	17032158	MYVUMEFDFJUGSN-GWQWUEFDSA-N	310.422	4.149	50	50	DIGA	
CCCOc1cccc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)c1	16393477	GNZUPOOVVRPXFE-WJDWOHSUSA-N	308.337	4.448	50	50	DIGA	
Cc1ccccc1OCC(=O)NN=C1CCC(C(C)(C)C)CC1	4366094	OHBJGMRTWGUDFW-UHFFFAOYSA-N	316.445	4.082	50	50	DIGA	
N#C/C(=C/c1ccc(N2CCCCC2)o1)c1ccc([N+](=O)[O-])cc1	4739753	SEZKZRHUYMCDFZ-QINSGFPZSA-N	323.352	4.242	50	50	DIGA	
O=C(Cl)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12	6342098	GCHYWUOYLFJJMT-UHFFFAOYSA-N	311.724	4.010	50	50	DIGA	
CC1(C)O[C@]12[C@H]1c3ccccc3[C@H]2[C@H]2[C@H](Cl)C=C[C@@H](Cl)[C@H]21	257346662	YVVUKDJPPRPXMP-LRTNIKQMSA-N	321.247	4.446	50	50	DIGA	
CC/C(=N\NC(=O)c1ccc(-n2cccc2)cc1)c1cccs1	5851256	DUHXARWBBVEXPE-KNTRCKAVSA-N	323.421	4.083	50	50	DIGA	
O=C(Nc1ccccc1)OC[C@H](Cl)C(Cl)(Cl)Cl	5900944	LBOWNEWZJALJGW-QMMMGPOBSA-N	316.999	4.213	50	50	DIGA