smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1ccc(S(=O)(=O)Nc2ccccc2C#N)cc1Cl	155046	YWQZPJHFHSMLKO-UHFFFAOYSA-N	306.774	3.321	30	30	DGEC	
C[C@]12CC[C@@H]3[C@H]([C@@H]4O[C@@H]4[C@@H]4CC(=O)CC[C@]34C)[C@H]1CCC2=O	2265351285	BLECRVGLXRQZPL-ANMWOMNYSA-N	302.414	3.155	30	30	DGEC	
CCOc1ccc(/C=N/NC(=S)N[C@H]2C[C@H]3CC[C@H]2C3)cc1	105391435	XJVSEWUKIWIUCY-DCAZOQSGSA-N	317.458	3.072	30	30	DGEC	
N#Cc1c(-c2cccnc2)cc2c(c1N)c(=O)oc1ccccc12	1036635	UHIJFCYYBAKXJO-UHFFFAOYSA-N	313.316	3.462	30	30	DGEC	
N#CC1CN(Cc2cccs2)CN(Cc2cccs2)C1	19324346	ZGFJCDXIUWLVPY-UHFFFAOYSA-N	303.456	3.225	30	30	DGEC	
C=C(C)Cc1c(O)nc(SCC(=O)C(C)(C)C)nc1COC	18152325	HHOQZBMGUVTHBA-UHFFFAOYSA-N	324.446	3.155	30	30	DGEC	
CC1(C)OB(c2ccc(F)cc2OCC(F)(F)F)OC1(C)C	393641402	KPPPHVCUZDQBDD-UHFFFAOYSA-N	320.091	3.066	30	30	DGEC	
C/C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)c(F)c1	92226	KLPKKZPGGXCSKP-GIJQJNRQSA-N	320.251	3.454	30	30	DGEC	
O=C1Nc2ccccc2/C1=N/C1CCN(Cc2ccccc2)CC1	13467600	QBDARKJDSJPODP-UHFFFAOYSA-N	319.408	3.092	30	30	DGEC	
C[C@]12CC[C@H]3[C@@H](CC(=O)C4=C[C@@H](O)CC[C@@]43C)[C@H]1CCC2=O	2265351265	ARAPFCZLRWLJAA-ANFDKCMSSA-N	302.414	3.058	30	30	DGEC	
CC(=NO)c1cn(-c2ncc(C(F)(F)F)cc2Cl)c(C)n1	254791432	NINUNZUZKJLDFY-UHFFFAOYSA-N	318.686	3.446	30	30	DGEC	
C[C@H]1C[C@]12c1c(c3c(c4c1S(=O)(=O)O[C@H](C)C4)[C@H](C)C3)[C@H]2C	33649340	FODHIQQNHOPUKH-DUMZZBOSSA-N	318.438	3.391	30	30	DGEC	
Cn1nc(C(F)(F)F)c(C=NO)c1Sc1ccccc1	254295300	NFNCDCCKXBHXQE-UHFFFAOYSA-N	301.293	3.398	30	30	DGEC	
O=S(=O)(ON=C1CCCc2ccccc21)c1ccccc1	254743260	WCEKRSVNEBIMGF-UHFFFAOYSA-N	301.367	3.133	30	30	DGEC	
CCCCCCCCCCCCCC[C@H](O)[C@@H](O)[C@H](N)CO	59066902	AERBNCYCJBRYDG-SQNIBIBYSA-N	317.514	3.119	30	30	DGEC	in-vitro
COc1ccc(C(=O)C(=CN(C)C)c2ccc(OC)cc2)cc1	2265228146	ITDZPUDNXYVUGW-UHFFFAOYSA-N	311.381	3.489	30	30	DGEC	
CC1(C)N=C(/C(Cl)=N\OC(=O)c2ccccc2)C(C)(C)N1[O]	100405327	GKGVTSNMLWRZIM-LDADJPATSA-N	322.772	3.013	30	30	DGEC	
O=C(CC=NOCc1ccc([N+](=O)[O-])cc1)Nc1ccccc1	254820675	WMFVFKHFXSFJFX-UHFFFAOYSA-N	313.313	3.126	30	30	DGEC	
CC(C)(C)OC(=O)N1CC[C@@H]1CCB1OC(C)(C)C(C)(C)O1	2265385419	VTEOOUKXFBJPKN-LBPRGKRZSA-N	311.231	3.478	30	30	DGEC	
C[Si](C)(C)C#Cc1cnc(Cl)nc1N[C@H]1CC[C@H](O)CC1	1774020891	TWHGEHXYFZAZNC-JOCQHMNTSA-N	323.900	3.074	30	30	DGEC	
COC(=O)CSc1sc(C#N)c2c1C(=O)CC(C)(C)C2	4351183	XKNDUTULBQWLBI-UHFFFAOYSA-N	309.412	3.040	30	30	DGEC	
N#CCc1ccc(OC(=O)c2cnccc2C(F)(F)F)cc1	77868	ALZAAZMRUVXLAO-UHFFFAOYSA-N	306.243	3.386	30	30	DGEC	
N#CCCN(Cc1ccncc1)C(=S)Nc1ccc(F)cc1	3185829	UNGNTVSWDRBCDT-UHFFFAOYSA-N	314.389	3.333	30	30	DGEC	
CC(C)(C)[S@](=O)/N=C/c1cc(F)cc(Br)c1	309155087	OSCGABWXFVHVOC-KAMPRCONSA-N	306.200	3.469	30	30	DGEC	
N#Cc1ccc(OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1	73443	YIEBRHREYSLRAY-UHFFFAOYSA-N	302.673	3.339	30	30	DGEC	
N#Cc1c(Br)ccc2c1C(=O)c1ccccc1C2=O	199888446	QDVGOKBAXWSSEF-UHFFFAOYSA-N	312.122	3.096	30	30	DGEC	
CON=CC(=NNc1ccc(C)cc1)C(=O)c1ccc(F)cc1	254528045	OBFMOGBALMNZJI-UHFFFAOYSA-N	313.332	3.417	30	30	DGEC	
CC1(C)[C@@H]2C[C@@H]1C[C@@H]1OB([C@H](N)CCc3ccccc3)O[C@]12C	208214427	RTCONLVRJCAONJ-RDHIYWLCSA-N	313.250	3.214	30	30	DGEC	
O=S(=O)(c1ccccc1)[C@@H](C=Cc1ccccc1)C=NO	2265279316	RSFXRQKFVUEUFL-INIZCTEOSA-N	301.367	3.002	30	30	DGEC	
C[C@@]12CC[C@H]3[C@@H](CC(=O)C4=C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O	2265351266	ARAPFCZLRWLJAA-GCQCLRAASA-N	302.414	3.058	30	30	DGEC	
Cc1c(Br)cc(Br)cc1OC[C@H]1CO1	38171753	SWMGDHZMKUXYFO-MRVPVSSYSA-N	321.996	3.298	30	30	DGEC	
CSc1sc(C#N)c2c1S(=O)(=O)N(C)c1ccccc1-2	125990	RDHIBYWGCKPFBT-UHFFFAOYSA-N	322.436	3.147	30	30	DGEC	
O=C1CS/C(=N\c2ccc(F)cc2F)N1Cc1cccnc1	4695484	QEAAMHQJHCDXBW-CYVLTUHYSA-N	319.336	3.123	30	30	DGEC	
CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1NS(=O)(=O)c1ccc(C#N)cc1	252427984	MPMHCHSVEGMOAH-JLJPHGGASA-N	318.442	3.051	30	30	DGEC	
C=CCn1c(SCC#N)nnc1-c1ccc2ncccc2c1	4347642	SVRZKJNFVLDOQN-UHFFFAOYSA-N	307.382	3.295	30	30	DGEC	
Cc1ccc(N/N=C(\C#N)C(=O)c2cc(C)nn2C(C)(C)C)cc1	122914	RNBJEHFKYCQHBJ-RCCKNPSSSA-N	323.400	3.429	30	30	DGEC	
CSc1ncc(C#N)c2nc(-c3ccc(Cl)cc3)nn12	90559	OWPZPSOHJMRVOB-UHFFFAOYSA-N	301.762	3.038	30	30	DGEC	
CN1C(=O)/C(=N\Nc2cccc(C(F)(F)F)c2)c2ccccc21	36048360	PFGGDDPLONEHEA-STZFKDTASA-N	319.286	3.498	30	30	DGEC	
O=C1C[N+]([O-])=C(c2ccccc2Cl)c2cc(Cl)ccc2N1	2339355	OJDGPERBKOETAX-UHFFFAOYSA-N	321.163	3.293	30	30	DGEC	in-vitro
Oc1c(Cl)cc(Cl)cc1/C=N/NCCc1ccccn1	4299733	VCKNBZGHTNVTSC-DJKKODMXSA-N	310.184	3.260	30	30	DGEC	
Cc1ccc(C(=O)/C=C2\SC(=O)C(=O)N2c2ccccc2)cc1	3129016	PNYVJSIYRZRGSC-WJDWOHSUSA-N	323.373	3.326	30	30	DGEC	
N#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C#N	100115531	IPALFHAYTGFPPZ-UHFFFAOYSA-N	302.071	3.210	30	30	DGEC	
CCCC(=O)ON=C1C(=O)N(c2ccccc2)c2ccccc21	254870591	WVDFDCWLJYHWGV-UHFFFAOYSA-N	308.337	3.412	30	30	DGEC	
C[C@]12CC[C@@H]3[C@@H](C[C@H]4O[C@]45C[C@@H](O)CC[C@]35C)[C@@H]1CCC2=O	2265352126	RPCXNBAEOGUYLZ-FYENGYQGSA-N	304.430	3.090	30	30	DGEC	
C=C(C)C(=O)SCCSCCS[CH]C(=C)C(=O)O	604935374	JFMCMNSIYSEEKS-UHFFFAOYSA-N	305.466	3.091	30	30	DGEC	
CCOC(=O)[C@@](C)(C#N)c1ccc2c(c1)Cc1cccnc1O2	21984140	VNMRZVIXWSAVLP-SFHVURJKSA-N	308.337	3.122	30	30	DGEC	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1CCC2=O	2265347510	XGUHPTGEXRHMQQ-NZKYLMMGSA-N	302.414	3.060	30	30	DGEC	
CN(C)C=Nc1sc2c(c1C#N)CCN(Cc1ccccc1)C2	254824795	RUBBMRULCUDNQP-UHFFFAOYSA-N	324.453	3.399	30	30	DGEC	
CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@]21C	256428714	GTFUITFQDGVJSK-VTYCOLDWSA-N	316.441	3.448	30	30	DGEC	
C[C@]12CC[C@H]3[C@@H](C/C(=N\O)C4=C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@@H]2O	2265351282	BJFCEHKFYCGBDL-LLEODISESA-N	319.445	3.111	30	30	DGEC	
N#CCC(=O)N(Cc1ccccc1)C(=O)Nc1cccc(F)c1	170896	FEDWKRDFSZXFLR-UHFFFAOYSA-N	311.316	3.300	30	30	DGEC	
CON=CC(C=NOC)c1ncc(C(F)(F)F)cc1Cl	725274050	SSERBWBZMURPTF-UHFFFAOYSA-N	309.675	3.102	30	30	DGEC	
CC1(C)OB(c2cc(F)cc(C#C[Si](C)(C)C)c2)OC1(C)C	2265385095	YKSPNFUBRXFKAY-UHFFFAOYSA-N	318.273	3.354	30	30	DGEC	
CCCCCCCCCC[C@@H](C(=O)OCC)S(=O)(=O)O	82059961	RYUUWERBZOQLTL-ZDUSSCGKSA-N	308.440	3.337	30	30	DGEC	
O=S(=O)(c1ccccc1)[C@H](C=Cc1ccccc1)C=NO	2265279317	RSFXRQKFVUEUFL-MRXNPFEDSA-N	301.367	3.002	30	30	DGEC	
CC(C)(C)c1ccc(NN=C(C#N)S(=O)(=O)C(C)(C)C)cc1	254499727	NGPUMDFMDVHJTF-UHFFFAOYSA-N	321.446	3.446	30	30	DGEC	
FC(F)(F)c1nc2ccccc2nc1NN=Cc1cccnc1	254699377	NRTGVNNPZNAREY-UHFFFAOYSA-N	317.274	3.490	30	30	DGEC	
COc1ccc(/N=C/c2ccc(OC)c(OC)c2OC)cc1	21300149	VNNQICXXTXOCOT-WOJGMQOQSA-N	301.342	3.472	30	30	DGEC	
COc1ccc(/C=N/N=C(/S)NCCc2ccccc2)cc1	171903	OKLOBZHXDVJROJ-CPNJWEJPSA-N	313.426	3.147	30	30	DGEC	
C[C@]12CC[C@@H]3[C@H](C[C@H]4O[C@]45C[C@@H](O)CC[C@]35C)[C@@H]1CCC2=O	2265352127	RPCXNBAEOGUYLZ-PXLNKFJSSA-N	304.430	3.090	30	30	DGEC	
C=CCC1(CC=C)C(=O)NC(=O)N(CCCCCCC)C1=O	1844372	WOEQIPNOTVJVHA-UHFFFAOYSA-N	306.406	3.174	30	30	DGEC	
C[C@@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@@H]1CCC2=O	2265351767	RPCXNBAEOGUYLZ-QDRJPZSXSA-N	304.430	3.090	30	30	DGEC	
COc1c(C#N)cc(Br)c(Br)c1OC	98180723	ASECFLNVJUDAOO-UHFFFAOYSA-N	320.968	3.100	30	30	DGEC	
CC1(C)OB(c2ccccc2C(=O)c2ccccc2)OC1(C)C	206184039	MKPHSYVMJDPYTP-UHFFFAOYSA-N	308.186	3.217	30	30	DGEC	
C=C[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21	616568009	WQSKWEMSVIXHCU-SQNXGDPESA-N	319.792	3.352	30	30	DGEC	
NC(=S)N/N=C/c1cc2c(s1)-c1cc(Cl)ccc1OC2	108821	OFQPHOWRILATLT-FZSIALSZSA-N	323.830	3.128	30	30	DGEC	
C[C@]12CC[C@H]3[C@@H](C[C@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O	22060339	WVAMBAWFDOYFOD-BMSLSITRSA-N	302.414	3.058	30	30	DGEC	in-vitro
CC(C)O[B-](OC(C)C)(OC(C)C)c1ncccc1Cl	199593139	WQANYARJQKKIAE-UHFFFAOYSA-N	300.615	3.156	30	30	DGEC	
CON=C[C@@H](C=Cc1ccccc1)S(=O)(=O)c1ccccc1	2265279310	PMRDGKPDLJOTED-QGZVFWFLSA-N	315.394	3.175	30	30	DGEC	
C/C(=N\O)c1nnn(-c2cc(C(F)(F)F)ccc2Cl)c1C	136453	IHMRYASUXYEHBP-NGYBGAFCSA-N	318.686	3.446	30	30	DGEC	
CC(C)N1C(=O)N(c2ccccc2)C[S@](=O)/C1=N\C(C)(C)C	38530136	DSRZHUJBAONBBX-SLYOHQAMSA-N	321.446	3.198	30	30	DGEC	in-vitro
N#CCCN1CCN(c2cccc(SC(F)(F)F)c2)CC1	38614431	YTPUIIIVUWEKRC-UHFFFAOYSA-N	315.364	3.334	30	30	DGEC	
C[C@]12CC[C@@H]3[C@H](C[C@H]4O[C@]45C[C@@H](O)CC[C@]35C)[C@H]1CCC2=O	2265352128	RPCXNBAEOGUYLZ-WFGPHGEBSA-N	304.430	3.090	30	30	DGEC	
CCCCNC(=O)OCCSc1ccc(C#N)cc1[N+](=O)[O-]	3126190	NSXYXVZUAHWJIK-UHFFFAOYSA-N	323.374	3.085	30	30	DGEC	
CCCCCCCCCCCCCC(=O)NCCNCCO	103848879	GFVTUBMIUWNDMN-UHFFFAOYSA-N	314.514	3.386	30	30	DGEC	
CC1(C)[C@@H]2C[C@@H]1C[C@@H]1OB([C@H](N)CCc3ccccc3)O[C@@]12C	256599703	RTCONLVRJCAONJ-DIKXUDHVSA-N	313.250	3.214	30	30	DGEC	
CCOC(=O)C(C)=NNc1ccc(Br)cc1CC	242750750	ZZDAIKANEXJABP-UHFFFAOYSA-N	313.195	3.362	30	30	DGEC	
C[C@H]1Cc2c1c1c(c3c2[C@@H](C)[C@@]32C[C@@H]2C)S(=O)(=O)O[C@H](C)C1	33649341	FODHIQQNHOPUKH-RPPHIMRXSA-N	318.438	3.391	30	30	DGEC	
CC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1	108646913	ZRKXLFFJPLOUOL-CYBMUJFWSA-N	323.393	3.002	30	30	DGEC	
CC(=O)C(=CNc1ccc(F)cc1F)C(=O)Nc1ccccc1	2265272105	ZOLSKZUJUXLTPD-UHFFFAOYSA-N	316.307	3.488	30	30	DGEC	
C=CCn1c(=S)sc2c(N/N=C/c3ccco3)ncnc21	4333657	YMFYAZJJOPKSPN-FRKPEAEDSA-N	317.399	3.447	30	30	DGEC	
C[C@H](C#Cc1cccc(Oc2ccc(F)cc2)c1)N(O)C(N)=O	5298979	MWXPQCKCKPYBDR-GFCCVEGCSA-N	314.316	3.128	30	30	DGEC	in-man
CCCCCCCCCCCCOC(=O)c1cc(=O)[nH]c(=O)[nH]1	103821885	VDRNRWULSNOIRB-UHFFFAOYSA-N	324.421	3.141	30	30	DGEC	
C#C[C@H]1CCCC[C@@H]1NC(=O)Nc1cnccc1C(F)(F)F	77425	CYWAVNMMXHCILL-JQWIXIFHSA-N	311.307	3.414	30	30	DGEC	
C=CCn1c(S)nnc1-c1sc2nc(C)cc(C)c2c1N	13658347	UTLYEIWEPBPKJE-UHFFFAOYSA-N	317.443	3.229	30	30	DGEC	
COc1cc(C(F)(F)F)c(F)cc1B1OC(C)(C)C(C)(C)O1	380915660	RQXZUFZXHOQCCL-UHFFFAOYSA-N	320.091	3.152	30	30	DGEC	
C[C@]12C=CC(=O)C=C1C(CO)=C[C@@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@H]12	96030816	MNBSDZVEXCMDRX-AFJOWOCMSA-N	312.409	3.002	30	30	DGEC	
C=C1C[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]2C[C@H]1[C@H](O)C3=O	257557076	UQKJSKXVMBIKGF-QPRFUBIKSA-N	316.441	3.304	30	30	DGEC	
Cc1n[nH]c2c1C1=C(C(=O)CCC1)[C@@H](c1ccc(N(C)C)cc1)N2	173468	XDOHZHVEWZUTER-GOSISDBHSA-N	322.412	3.458	30	30	DGEC	
CC(C)(C)/C=N/NS(=O)(=O)c1ccc(-c2ccccn2)s1	126149	XVXLUJXDFFNEAK-MHWRWJLKSA-N	323.443	3.120	30	30	DGEC	
N#C[C@@H](C(=O)c1cccnc1)c1ccccc1Br	55333650	JTWWKRCQLHAYDZ-GFCCVEGCSA-N	301.143	3.334	30	30	DGEC	
Cc1n[nH]c2c1C1=C(C(=O)CCC1)[C@H](c1ccc(N(C)C)cc1)N2	173466	XDOHZHVEWZUTER-SFHVURJKSA-N	322.412	3.458	30	30	DGEC	
Cc1ccc(S(=O)(=O)N/N=C2/CCC[C@H]3CC=CC[C@@H]23)cc1	2265364194	XNVHPBLVFHXSLS-DABFGRTLSA-N	318.442	3.396	30	30	DGEC	
C/C(=N\Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1	4301107	JSNDCSALVYBHNJ-XNTDXEJSSA-N	301.258	3.306	30	30	DGEC	
CCCCCCCCCCCCCC[C@H](O)[C@@H](O)[C@@H](N)CO	32789853	AERBNCYCJBRYDG-BZSNNMDCSA-N	317.514	3.119	30	30	DGEC	in-vitro
CC(C)(C)OC(=O)N1CC[C@H]1CCB1OC(C)(C)C(C)(C)O1	2265385418	VTEOOUKXFBJPKN-GFCCVEGCSA-N	311.231	3.478	30	30	DGEC	
C[C@]12CC[C@@H]3[C@H]([C@@H]4O[C@@H]4[C@H]4CC(=O)CC[C@@]43C)[C@H]1CCC2=O	2265351478	BLECRVGLXRQZPL-XTBHVOJFSA-N	302.414	3.155	30	30	DGEC	
C[C@@H](C#Cc1cccc(Oc2ccc(F)cc2)c1)N(O)C(N)=O	6330	MWXPQCKCKPYBDR-LBPRGKRZSA-N	314.316	3.128	30	30	DGEC	in-man
N#C[C@H](C(=O)c1cccnc1)c1ccccc1Br	55333652	JTWWKRCQLHAYDZ-LBPRGKRZSA-N	301.143	3.334	30	30	DGEC	
C[C@]12C=CC(=O)C=C1[C@@H](O)C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O	83291929	OBCJFTMGLMNCTJ-ZKJHRSCYSA-N	316.441	3.016	30	30	DGEC	
CCCCCCCCCCCCCC(=O)NCCNCCN	111891689	VEARCFDPCWJRGD-UHFFFAOYSA-N	313.530	3.352	30	30	DGEC	
O=[N+]([O-])c1cccc(N=Cc2cnc(N3CCCC3)s2)c1	254627580	RYMUBHKAUGWGKX-UHFFFAOYSA-N	302.359	3.402	30	30	DGEC	
CSc1nc(-c2ccc(C(F)(F)F)cc2)nc(N)c1C#N	77453	PKAKNRCFESORTI-UHFFFAOYSA-N	310.304	3.338	30	30	DGEC	
CN(C)C=CC(=CC(=O)C(F)(F)F)Nc1ccc(F)cc1	2265269993	NSJVWZSRKSURAR-UHFFFAOYSA-N	302.271	3.328	30	30	DGEC	
CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C	256428702	GTFUITFQDGVJSK-GPBSYSOESA-N	316.441	3.448	30	30	DGEC	
Cc1c(C(CSc2ccccc2)=NO)sc2ncnn12	254505508	GXSOELWLKXZKRD-UHFFFAOYSA-N	304.400	3.070	30	30	DGEC	
O=C1C(=CNc2[nH]ncc2-c2ccccc2)C(=O)c2ccccc21	4168868	FFYCKZRTUGZLEF-UHFFFAOYSA-N	315.332	3.452	30	30	DGEC	
N/C(Cc1ccc(Oc2c(Cl)cncc2Cl)cc1)=N\O	4394900	CMUVSZFHPMRJBA-UHFFFAOYSA-N	312.156	3.470	30	30	DGEC	
O=c1c(/C=N/c2ccccc2)c(O)c2cccc3c2n1CCC3	100210036	AFVFEHPMDKDKBU-UDWIEESQSA-N	304.349	3.404	30	30	DGEC	
CS/C(=N/C#N)SCn1c(=O)oc2cc(Cl)ccc21	100340219	BMUGILSXYDBILR-UVTDQMKNSA-N	313.791	3.139	30	30	DGEC	
C=C(Br)CNCc1ccc(Br)cc1	42318752	MLTVZAQLCUEQDH-UHFFFAOYSA-N	305.013	3.447	30	30	DGEC	
C/C(=N\O)c1ccc(OC(=O)c2ccc(Br)o2)cc1	13468034	CQJJSKLTTYOKEI-OVCLIPMQSA-N	324.130	3.460	30	30	DGEC	
S=C(N/N=C/c1ccccc1Cl)N[C@H]1C[C@H]2C=C[C@H]1C2	100242737	MZMUFDZSLYLRJO-WEYRDMRPSA-N	305.834	3.103	30	30	DGEC	
N#CC1CN(CCc2ccccc2)CN(CCc2ccccc2)C1	19324341	GJCMAIOQOOXZRN-UHFFFAOYSA-N	319.452	3.187	30	30	DGEC	
COC(=O)c1cc(Br)cc(C(F)(F)F)c1C#N	575383635	CIBUNEJZNOODFE-UHFFFAOYSA-N	308.053	3.126	30	30	DGEC	
O=C1C(=NO)c2ccccc2N1Cc1cccc(C(F)(F)F)c1	254292264	IQUYSCJHSHDFKF-UHFFFAOYSA-N	320.270	3.431	30	30	DGEC	
C=CCCCCCCCCCOCCOCCOCCO	22067385	SNQQBXFXPDCEIT-UHFFFAOYSA-N	302.455	3.335	30	30	DGEC	in-vitro
Cn1ncc2c(O/N=C/c3ccc(Cl)cc3Cl)ncnc21	116999	YCISBCGAMOVULC-PTXOJBNSSA-N	322.155	3.083	30	30	DGEC	
C#CC(CC)(CC)NC(=O)NC(=O)c1ccc(F)c(Cl)c1	2162794	OPNBBNOISVXWBM-UHFFFAOYSA-N	310.756	3.111	30	30	DGEC	
C/C(=N\O)c1c(O)cc(-c2ccccc2)n(-c2ccccc2)c1=O	13118525	RJBXEJYPGVRXEF-DEDYPNTBSA-N	320.348	3.408	30	30	DGEC	
Oc1ccc(Br)cc1/C=N/c1ccc2n[nH]nc2c1	2158915	ZQSOIYJHIKBSLS-VIZOYTHASA-N	317.146	3.177	30	30	DGEC	
Cc1nc(C#CCO[C@H]2CCCCO2)ccc1Br	2090611703	XGSURLYGUWTJDG-AWEZNQCLSA-N	310.191	3.047	30	30	DGEC	
CCCCCCCCOC(=O)[C@@H](CCSC)NC(C)=O	113147113	IVEABYDAJLBAAJ-CQSZACIVSA-N	303.468	3.148	30	30	DGEC	
N#Cc1c(N2CCOCC2)nsc1-c1ccccc1Cl	172611	XRXRGTCIAHHONR-UHFFFAOYSA-N	305.790	3.172	30	30	DGEC	
C[C@]12CC[C@H](O)C=C1C(=O)C[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12	2265351267	ARAPFCZLRWLJAA-XDTKFHBOSA-N	302.414	3.058	30	30	DGEC	
Cc1noc(C)c1C(=O)O/N=C1\CCSc2ccc(F)cc21	111267	CTTXRAXAUGABKN-LDADJPATSA-N	320.345	3.487	30	30	DGEC	
Cc1nc(C#CCO[C@@H]2CCCCO2)ccc1Br	2090611704	XGSURLYGUWTJDG-CQSZACIVSA-N	310.191	3.047	30	30	DGEC	
O=C1Nc2ccc(Cl)cc2/C1=N\c1nnc(-c2ccccc2)o1	33886278	JOSMSLJPCYPXJJ-UHFFFAOYSA-N	324.727	3.463	30	30	DGEC	
N#CCCN(CCc1ccccn1)C(=O)Nc1ccc(F)cc1	4307710	NQAZHPPNHPFDTK-UHFFFAOYSA-N	312.348	3.211	30	30	DGEC	
Cc1ccc(S(=O)(=O)N/N=C2/CCC[C@@H]3CC=CC[C@H]23)cc1	2265364195	XNVHPBLVFHXSLS-DDZWBWQKSA-N	318.442	3.396	30	30	DGEC	
O=C(O/N=C/c1ccc2c(c1)CCO2)c1ccc(Cl)cc1	168416	HTUMPRHJOVVTOI-VCHYOVAHSA-N	301.729	3.466	30	30	DGEC	
C[C@]12CC[C@@H]3[C@H](C[C@@H]4O[C@@]45CC(=O)CC[C@]35C)[C@@H]1CCC2=O	2265351645	FUHVKFYLYKQWLT-AUCOVLEWSA-N	302.414	3.299	30	30	DGEC	
O=C1ON=C(c2ccccc2)/C1=C/c1ccc([N+](=O)[O-])s1	75685	AIHQQTLRZLEWNT-FLIBITNWSA-N	300.295	3.001	30	30	DGEC	
COc1ccc(C(=NO)[C@@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1	254383226	FQBOLMUTDDLPMN-HUUCEWRRSA-N	311.337	3.406	30	30	DGEC	
COC(=O)CSCCc1nc(-c2ccc(C#N)cc2)cs1	4390728	LBRSEIRJDCWCLM-UHFFFAOYSA-N	318.423	3.130	30	30	DGEC	
CCCCCCCCCC[C@H](C(=O)OCC)S(=O)(=O)O	82059962	RYUUWERBZOQLTL-CYBMUJFWSA-N	308.440	3.337	30	30	DGEC	
O=C1NC(=O)/C(=C/c2cccc(C#Cc3ccccc3)c2)S1	1039851	ZLVLXAGGQIHVLJ-VBKFSLOCSA-N	305.358	3.410	30	30	DGEC	
C#CCSc1nc(-c2ccccc2OC)nc(C)c1C(C)=O	3046134	VMSGLAKSCJYPHC-UHFFFAOYSA-N	312.394	3.389	30	30	DGEC	
CCOc1ccc(/C=N/NC(=S)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1	105391432	XJVSEWUKIWIUCY-CWKTUHNBSA-N	317.458	3.072	30	30	DGEC	
C[C@]12CC[C@H]3[C@@H](C/C(=N\O)C4=C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@H]2O	2265351283	BJFCEHKFYCGBDL-SZCJPVQUSA-N	319.445	3.111	30	30	DGEC	
O=C(ON=Cc1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1	252625562	QMSNFVOPASLRNG-UHFFFAOYSA-N	304.689	3.439	30	30	DGEC	
CC(=O)Oc1c(Br)cc(C#N)cc1Br	1841315	FZCAJMPJPVJNPB-UHFFFAOYSA-N	318.952	3.009	30	30	DGEC	
N#C/C(=N\Nc1ccc(OC(F)(F)F)cc1)c1ccccn1	4371348	IEMAJKQWIJRPDA-FYJGNVAPSA-N	306.247	3.320	30	30	DGEC	
N#CCCN(Cc1cccnc1)C(=S)Nc1ccc(F)cc1	3185816	WDSAKQOIEOAUHC-UHFFFAOYSA-N	314.389	3.333	30	30	DGEC	
N#Cc1ccc(C(=O)COc2ncnc3cc(Cl)ccc23)cc1	154260	XXABBLUAMBDLCV-UHFFFAOYSA-N	323.739	3.417	30	30	DGEC	
Cc1nc(/N=C/N(C)C)c(Br)cc1Br	13469956	FGDDNUKCIGNIBS-LFYBBSHMSA-N	321.016	3.136	30	30	DGEC	
O=C(Nc1cncc(C#Cc2ccccc2)c1)N1CCCCC1	170510	LNYDMRTZHYTZRQ-UHFFFAOYSA-N	305.381	3.499	30	30	DGEC	
COC(=O)c1sc(-c2ccccc2)cc1NC(=O)CC#N	81643	LIWCCVIJODLQBU-UHFFFAOYSA-N	300.339	3.054	30	30	DGEC	
Clc1ccc(CON=Cc2cn(-c3ccccc3)nn2)cc1	2265279059	KFLGLFPUIVOPQS-UHFFFAOYSA-N	312.760	3.471	30	30	DGEC	
C[C@]12CC[C@@H]3[C@@H]([C@@H]4O[C@@H]4[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CCC2=O	2265351479	BLECRVGLXRQZPL-YHBYBDSFSA-N	302.414	3.155	30	30	DGEC	
CC(C)N(CCS)C[C@@H](O)COc1cccc2ccccc12	200404020	MZKHSZQSGLQXJJ-MRXNPFEDSA-N	319.470	3.220	30	30	DGEC	
CON=C(C[S@](=O)c1ccc(C)cc1)c1ccc(OC)cc1	2265278895	RRUOPQJJKBKNRM-QFIPXVFZSA-N	317.410	3.162	30	30	DGEC	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C(=O)O)[C@@H]1CCC2=O	6067842	SCHKUIWXIYXQFK-UNTXSKPGSA-N	316.397	3.152	30	30	DGEC	in-vitro
O=[N+]([O-])c1ccc(N/N=C/C#Cc2cccs2)c([N+](=O)[O-])c1	38825287	HEMRIVVEGGKZHA-VGOFMYFVSA-N	316.298	3.014	30	30	DGEC	
CCC1(CC)CC2(CC(C)(C)NC(C)(C)C2)C(=O)N1C[C@@H]1CO1	141628991	GPWQECOXRXRJAH-CQSZACIVSA-N	322.493	3.103	30	30	DGEC	
O=C(ON=Cc1ccc2c(c1)OCO2)c1ccccc1Cl	252624916	PYCYLQDXUHQSEH-UHFFFAOYSA-N	303.701	3.260	30	30	DGEC	
C[C@]12CC[C@@H]3[C@@H](C[C@H]4O[C@]45C[C@@H](O)CC[C@]35C)[C@H]1CCC2=O	2265352129	RPCXNBAEOGUYLZ-WYDIVSLPSA-N	304.430	3.090	30	30	DGEC	
C=CCc1c(C)nc(SCC(=O)c2cccs2)nc1O	18044077	NKKJBRXWNRKVTB-UHFFFAOYSA-N	306.412	3.256	30	30	DGEC	
CC(=NOC(=O)c1ccc(C(F)(F)F)cc1)c1cnccn1	254713024	KQOJGNULFRRAQD-UHFFFAOYSA-N	309.247	3.076	30	30	DGEC	
CC(C)(C)C(=O)O/N=C(\N)COc1ccc(C(C)(C)C)cc1	4392921	DFLMLCPJNMPWNU-UHFFFAOYSA-N	306.406	3.224	30	30	DGEC	
C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(=O)CC[C@]35C)[C@H]1CC[C@@H]2O	2265351355	FNRMBSNOUHBOND-VMZFNETFSA-N	304.430	3.090	30	30	DGEC	
C[C@]12CC[C@@H]3c4ccc(O)c(C#CO)c4CC[C@H]3[C@@H]1CC[C@@H]2O	263584038	IOISSRSIPNQMDX-VCNAKFCDSA-N	312.409	3.291	30	30	DGEC	
C=C[C@](C)(CCCC(=O)OC)C[C@@H](O)COCc1ccccc1	22005328	YWWDVWUFCDPBLM-IEBWSBKVSA-N	320.429	3.490	30	30	DGEC	
COC(=O)c1scc(C)c1N/N=C/c1cccc(OC)c1	4324028	NPONUUPDBXMFBU-LZYBPNLTSA-N	304.371	3.298	30	30	DGEC	
COc1ccc(C=Nn2c(S)nnc2-c2cccs2)cc1	254700826	DKGGXSRZRBVNOU-UHFFFAOYSA-N	316.411	3.186	30	30	DGEC	
Cc1nc(CO/N=C(/N)c2ccc(C(F)(F)F)cc2)cs1	4323477	QUGMKOVAGFOLNB-UHFFFAOYSA-N	315.320	3.307	30	30	DGEC	
Cc1cc(C)n(C(=CN(C)C)C(=O)c2ccc(Cl)cc2)n1	2265271989	WUHVDJYRZXPEML-UHFFFAOYSA-N	303.793	3.396	30	30	DGEC	
COc1ccc(/C=N/c2cc(NS(C)(=O)=O)ccc2C)cc1	67565	XMVZKRJSESKVGM-GZTJUZNOSA-N	318.398	3.126	30	30	DGEC	
O=C(CCCCCCCCC(=O)OCCS)OCCS	5113058	ZQYBCMFYQIVHKA-UHFFFAOYSA-N	322.492	3.053	30	30	DGEC	
COc1cc2c(cc1OC)C1=CC(=O)[C@@H](CC(C)C)CN1CC2	1775963400	WKGNBYVLCQOPIG-AWEZNQCLSA-N	315.413	3.148	30	30	DGEC	in-vitro
CCOC(=O)C(=NOCc1ccc(Cl)cc1Cl)C(C)=O	254703866	UNEDOGHECYQYIH-UHFFFAOYSA-N	318.156	3.018	30	30	DGEC	
C=C[C@@H]1C[C@H]2CCN1[C@H](C(=O)c1ccnc3ccc(OC)cc13)C2	4300824	GQLDAWDEYRXEKU-LPMFXHHGSA-N	322.408	3.465	30	30	DGEC	
CC(=O)C(=NNc1ccc(Br)c(Cl)c1)C(C)=O	137431	LVHOPRFWKPBNSP-UHFFFAOYSA-N	317.570	3.048	30	30	DGEC	
N#Cc1ccc(C=NNC(=S)Nc2ccc(F)cc2F)cc1	254310589	CXWILKIMIOQFAQ-UHFFFAOYSA-N	316.336	3.157	30	30	DGEC	
CC(C)(C)OC(=O)N1CCC[C@H]1CB1OC(C)(C)C(C)(C)O1	202260140	YSQASZQHGRXRSL-LBPRGKRZSA-N	311.231	3.478	30	30	DGEC	
CC(C)N(CCS)C[C@H](O)COc1cccc2ccccc12	200403986	MZKHSZQSGLQXJJ-INIZCTEOSA-N	319.470	3.220	30	30	DGEC	
C/C(=N\NC1=NCCN1Cc1ccccc1)c1ccc(C)cc1	150289	MPBWPVDJVBFFFJ-LTGZKZEYSA-N	306.413	3.180	30	30	DGEC	
CC1(C)[C@@H]2C[C@H]1[C@H]1OB(c3cccc4cccnc34)O[C@@]1(C)C2	1080679347	LNFWGDPGWRMOFA-AHMDFLBRSA-N	307.202	3.170	30	30	DGEC	
CCCNC(=O)O/N=C(\C)c1cc2cc([N+](=O)[O-])ccc2o1	4299937	SITSFXCJYVLXSI-CXUHLZMHSA-N	305.290	3.201	30	30	DGEC	
COc1ccc(OC)c(C(=O)/C=C/c2ccc(O)c(O)c2)c1	3915524	FFUVITXFNNXCPG-ZZXKWVIFSA-N	300.310	3.011	30	30	DGEC	
C[C@]12CC[C@@H]3[C@@H]([C@@H]4O[C@@H]4[C@@H]4CC(=O)CC[C@@]43C)[C@@H]1CCC2=O	2265351286	BLECRVGLXRQZPL-FMMRNDABSA-N	302.414	3.155	30	30	DGEC	
C1CC(OC[C@H]2CO2)CCC1CC1CCC(OC[C@H]2CO2)CC1	31349979	GFSFMWIMDVXLEA-DGGYFRSASA-N	324.461	3.325	30	30	DGEC	
CCCCCCCCC[N+](C)(C)CCCOS(=O)(=O)O	117815210	UPEPSGLEIWWSAF-UHFFFAOYSA-O	310.480	3.023	30	30	DGEC	
COc1cccc(C=Nn2c(S)nnc2-c2cccs2)c1	254448948	JLIGEMBNADNKAK-UHFFFAOYSA-N	316.411	3.186	30	30	DGEC	
Cc1sc2nc(C)n(/N=C/c3cccs3)c(=O)c2c1C	160354	UTZXRHHIUSSNJV-VIZOYTHASA-N	303.412	3.327	30	30	DGEC	
O=S(=O)(O/N=C1\CCc2ccccc21)c1ccc(Cl)cc1	4323902	JSHAYHWDRYMJBM-BMRADRMJSA-N	321.785	3.396	30	30	DGEC	
COc1ccc(/C=N/Cc2ccc(OC)c(OC)c2)cc1OC	110886	BEIGMHXXPNBGAJ-YBFXNURJSA-N	315.369	3.340	30	30	DGEC	
CNN=Cc1ccc(-c2cc(C(F)(F)F)cc(N(C)C)n2)cc1	884976871	KSIVONIKNQUNKR-UHFFFAOYSA-N	322.334	3.387	30	30	DGEC	
CC(C)(C)c1ccc(/C(N)=N/OC(=O)Cc2cccs2)cc1	4300649	HASBOTMKDHKRPD-UHFFFAOYSA-N	316.426	3.452	30	30	DGEC	
N/C(=N\OC(=O)c1c(F)cccc1F)c1ccc(Cl)cc1	4322626	OLRJFSAJFJLBHC-UHFFFAOYSA-N	310.687	3.096	30	30	DGEC	
C=CCN1C(=O)C(=Nc2cccc([N+](=O)[O-])c2)c2ccccc21	254519829	KUFYABPIMVVESQ-UHFFFAOYSA-N	307.309	3.248	30	30	DGEC	
C=C[C@H]1C[C@H]2CCN1[C@@H](C(=O)c1ccnc3ccc(OC)cc13)C2	13464156	GQLDAWDEYRXEKU-BIENJYKASA-N	322.408	3.465	30	30	DGEC	
COc1nc(N)c(C#N)c(-c2cccc(C(F)(F)F)c2)c1C#N	20421423	GWULLKUZSQFSEK-UHFFFAOYSA-N	318.258	3.102	30	30	DGEC	
CC(C)(C)C(=O)O/N=C(\N)COc1ccc(Cl)cc1Cl	4391732	WKSOYPMSPWBLOQ-UHFFFAOYSA-N	319.188	3.234	30	30	DGEC	
COC(=O)c1scc(-c2ccc(OC)cc2)c1N=CN(C)C	1080680521	RQJPBKDUFDWIAU-UHFFFAOYSA-N	318.398	3.432	30	30	DGEC	
Cc1ccc(S(=O)(=O)N/N=C2/CCC[C@H]3CC=CC[C@H]23)cc1	2265364193	XNVHPBLVFHXSLS-BGMPQLORSA-N	318.442	3.396	30	30	DGEC	
O=C(C=CN1CCc2ccccc2C1)C(F)(F)C(F)(F)F	2265272052	MBMNXDDSCMRIDC-UHFFFAOYSA-N	305.246	3.325	30	30	DGEC	
CC1(C)[C@@H]2C[C@@H]1C[C@@H]1OB([C@@H](N)CCc3ccccc3)O[C@]12C	256599705	RTCONLVRJCAONJ-QSUVVDIXSA-N	313.250	3.214	30	30	DGEC	
C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(=O)CC[C@]35C)[C@H]1CC[C@H]2O	2265351354	FNRMBSNOUHBOND-CCTNHQSMSA-N	304.430	3.090	30	30	DGEC	
C[C@]12C=CC(=O)C=C1[C@@]1(CO1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@H]12	2265312933	GFNJDRLFFJDJAC-OEVJXTTPSA-N	312.409	3.242	30	30	DGEC	
C=C(C)C(=O)OCCC[Si](C)(N(CC)CC)N(CC)CC	196557501	KNVCUDPFWWCKLR-UHFFFAOYSA-N	314.546	3.251	30	30	DGEC	
CC[C@@]1(c2ccccc2)C2=CNNC2=NC2=C1C(=O)CC(C)(C)C2	1857524127	NCKLQXXBRWCYMA-HXUWFJFHSA-N	321.424	3.381	30	30	DGEC	
C[C@]12CC[C@@H]3[C@@H]([C@@H]4O[C@@H]4[C@H]4CC(=O)CC[C@@]43C)[C@H]1CCC2=O	2265351476	BLECRVGLXRQZPL-CRPQBUMBSA-N	302.414	3.155	30	30	DGEC	
CCCCNC(=S)N/N=C/c1cc(Cl)cc(Cl)c1O	2158031	MWBSOADSUWSSHV-FRKPEAEDSA-N	320.245	3.297	30	30	DGEC	
COc1ccc(/N=C/c2ccccc2N2CCN(C)CC2)cc1	112658	PDZIAYMPHXDGHX-HMMYKYKNSA-N	309.413	3.198	30	30	DGEC	
CC(C)(C)OC(=O)N1CCC([C@@H](C#N)c2cccnc2)CC1	381888718	QXWYBULJQAZHKI-OAHLLOKOSA-N	301.390	3.336	30	30	DGEC	
CSc1nc2cc(-c3ccc(Cl)cc3)nn2c(N)c1C#N	96294	PYBQWCMZCKOTHM-UHFFFAOYSA-N	315.789	3.225	30	30	DGEC	
C#CCSc1nc2ccccc2c(=O)n1-c1ccccc1OC	3131797	LMCJHKIUVLRXRN-UHFFFAOYSA-N	322.389	3.120	30	30	DGEC	
C[C@]12CC[C@H]3[C@@H](C/C(=N\O)C4=C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	2265351284	BJFCEHKFYCGBDL-ZNIACZGQSA-N	319.445	3.111	30	30	DGEC	
C#C[C@H]1CCCC[C@H]1NC(=O)Nc1cnccc1C(F)(F)F	77419	CYWAVNMMXHCILL-CMPLNLGQSA-N	311.307	3.414	30	30	DGEC	
COc1cc([C@H](C#N)NCc2ccccc2)cc(OC)c1OC	20421378	MRWYTBDUUSRIGZ-HNNXBMFYSA-N	312.369	3.067	30	30	DGEC	
C=C1C[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]2C[C@H]1[C@H](O)C3=O	257557079	UQKJSKXVMBIKGF-WSUZRDONSA-N	316.441	3.304	30	30	DGEC	
CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]21C	256428710	GTFUITFQDGVJSK-RFVXBFLTSA-N	316.441	3.448	30	30	DGEC	
CC(C)(C)C(=O)/C=C1\C(=O)Nc2ccc(Br)cc21	115480	PQCJIEHDCKXFPI-YFHOEESVSA-N	308.175	3.400	30	30	DGEC	
C=CCN1C(=O)/C(=C/N(CC)c2ccccc2)SC1=S	96347811	LJSHIAAJAMYSRR-QBFSEMIESA-N	304.440	3.401	30	30	DGEC	
COc1ccc(C(=NO)[C@@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1	254383227	FQBOLMUTDDLPMN-LSDHHAIUSA-N	311.337	3.406	30	30	DGEC	
COc1ccc(CON=C(C)c2sc3ncnn3c2C)cc1	254626632	JIHKTBQEGOQAKO-UHFFFAOYSA-N	316.386	3.049	30	30	DGEC	
C=C[C@@H](C)Sc1nc(C)c(Cc2ccc(F)cc2)c(=O)[nH]1	13468396	HYYHRMGBRSYGFG-SNVBAGLBSA-N	304.390	3.475	30	30	DGEC	
COc1ccc(C2=C(O)C(=O)C(c3ccccc3)=C(O)C2=O)cc1	27105469	ARQIUFDEIJRCRU-UHFFFAOYSA-N	322.316	3.085	30	30	DGEC	
CSC(/N=C/N(C)C)=N/N=C/c1c(F)cccc1Cl	95747985	LDGWMPWHYWHBNU-ZWKFWBBWSA-N	300.790	3.122	30	30	DGEC	
C[C@]12C=CC(=O)C=C1[C@@]1(CO1)C[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12	2265312932	GFNJDRLFFJDJAC-FMLPJPNWSA-N	312.409	3.242	30	30	DGEC	
CCOC(=O)c1sc(NN=C2Cc3ccccc3C2)nc1C	33687262	JEZNHNFVCQOMSY-UHFFFAOYSA-N	315.398	3.195	30	30	DGEC	
C#C[C@@H]1CCCC[C@@H]1NC(=O)Nc1cnccc1C(F)(F)F	77430	CYWAVNMMXHCILL-PWSUYJOCSA-N	311.307	3.414	30	30	DGEC	
CSc1nc(-n2nc(C)cc2C)nc(-c2ccco2)c1C#N	149531	XIYOSRGHFGTBOS-UHFFFAOYSA-N	311.370	3.133	30	30	DGEC	
C[C@]12CC[C@@H]3[C@H]([C@@H](O)CC4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O	503925917	LFWLQMQUJQUZBD-ZOLWUENMSA-N	302.414	3.058	30	30	DGEC	
CN1CCC(=NOC(=O)Nc2cccc(C(F)(F)F)c2)CC1	171158	WWRWCZMUUSODGC-UHFFFAOYSA-N	315.295	3.336	30	30	DGEC	
CCCCCCCCCCCCCC[C@H](O)[C@H](O)[C@@H](N)CO	32789859	AERBNCYCJBRYDG-OKZBNKHCSA-N	317.514	3.119	30	30	DGEC	
CCCCCCCCCCCCCC[C@H](O)[C@H](O)[C@H](N)CO	44431640	AERBNCYCJBRYDG-FGTMMUONSA-N	317.514	3.119	30	30	DGEC	in-vitro
O=C(O/N=C/c1ccc2c(c1)OCO2)c1ccc(Cl)cc1	163050	LIYCQMJARGTULN-CAOOACKPSA-N	303.701	3.260	30	30	DGEC	
N#CC1(NCCc2ccccc2)CCN(Cc2ccccc2)CC1	171189	MQUFFRANJBKKLP-UHFFFAOYSA-N	319.452	3.377	30	30	DGEC	
Cc1ccc2c(c1)/C(=N\c1nnc(-c3ccccc3)o1)C(=O)N2	33886280	IIRQFOQQQJUMDR-UHFFFAOYSA-N	304.309	3.118	30	30	DGEC	
C=CCCCCCCCCC(=O)OCCCS(=O)(=O)O	33637509	KBKRXCCEWZLZON-UHFFFAOYSA-N	306.424	3.114	30	30	DGEC	
COc1ccc(C(=NO)[C@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1	254383224	FQBOLMUTDDLPMN-CABCVRRESA-N	311.337	3.406	30	30	DGEC	
COc1cc2c(cc1OC)C1=CC(=O)[C@H](CC(C)C)CN1CC2	1775963401	WKGNBYVLCQOPIG-CQSZACIVSA-N	315.413	3.148	30	30	DGEC	in-vitro
CSC(=N\N=C(/C)c1cc2ccccc2o1)/N=C/N(C)C	95747980	VUQWKBJVXSTLOS-WDXQIZBGSA-N	302.403	3.466	30	30	DGEC	
COc1ccc(C(=NO)[C@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1	254383225	FQBOLMUTDDLPMN-GJZGRUSLSA-N	311.337	3.406	30	30	DGEC	
C=CCN1C(=O)C(=NNc2ccc(OC)cc2)c2ccccc21	254843619	DNQOMSMXKOXSQF-UHFFFAOYSA-N	307.353	3.044	30	30	DGEC	
CC1(C)[C@@H]2C[C@@H]1C[C@@H]1OB([C@@H](N)CCc3ccccc3)O[C@@]12C	256599704	RTCONLVRJCAONJ-NLEPDTAZSA-N	313.250	3.214	30	30	DGEC	
CCOC(=O)c1c(C)n[nH]c1N/N=C/c1c(F)cccc1Cl	4337456	CQUOKKWVVLUJRC-REZTVBANSA-N	324.743	3.133	30	30	DGEC	
C#CCn1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	89730	AEPDLSOWNCWVSK-UHFFFAOYSA-N	320.196	3.011	30	30	DGEC	
Cc1ccc(S(=O)(=O)ON=C2CCCc3occc32)cc1	254293978	XJNXKOBICUHLHC-UHFFFAOYSA-N	305.355	3.034	30	30	DGEC	
OCCC/N=C(/S)Nc1ccc(Br)cc1Cl	13659015	YRUURWGGCQFCEC-UHFFFAOYSA-N	323.643	3.183	30	30	DGEC	
Cc1c(Br)cc(Br)cc1OC[C@@H]1CO1	38171752	SWMGDHZMKUXYFO-QMMMGPOBSA-N	321.996	3.298	30	30	DGEC	
COc1cc(/C=N/c2ccccc2C(=O)O)cc(OC)c1OC	96845	GAOUSPBKBJQGRB-VCHYOVAHSA-N	315.325	3.161	30	30	DGEC	
C[C@]12CC[C@@H]3[C@H]([C@@H]4O[C@@H]4[C@H]4CC(=O)CC[C@@]43C)[C@@H]1CCC2=O	2265351477	BLECRVGLXRQZPL-MZYOCPTBSA-N	302.414	3.155	30	30	DGEC	
CC(C)(C)OC(=O)N1CC[C@@H](/C=C/B2OC(C)(C)C(C)(C)O2)C1	2265378639	WOELOEBASHUFRO-AORWBKJGSA-N	323.242	3.431	30	30	DGEC	
CCCCCCON/N=C/NC(=O)Nc1c(C)cccc1C	38816730	VUGKKIPFDTUMLN-UHFFFAOYSA-N	306.410	3.470	30	30	DGEC	
C=CCN1[C@H]2CC[C@@H]1[C@@H](C(=O)OC)[C@@H](c1ccc(F)cc1)C2	5605889	BNBZBLRBYOEGLO-HZMVEIRTSA-N	303.377	3.121	30	30	DGEC	
CC1(C)[C@@H]2C[C@H]1[C@@H]1OB(c3cccc4cccnc34)O[C@@]1(C)C2	1080679348	LNFWGDPGWRMOFA-BDFQZXNOSA-N	307.202	3.170	30	30	DGEC	
C=C[C@H]1C[C@H]2CCN1[C@H](C(=O)c1ccnc3ccc(OC)cc13)C2	13464154	GQLDAWDEYRXEKU-TYILLQQXSA-N	322.408	3.465	30	30	DGEC	
C#CCSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1	3131799	ITDUHFVRDHHLBF-UHFFFAOYSA-N	310.353	3.250	30	30	DGEC	
N/C(=N\O)c1ccc(Oc2ccccc2Cl)c([N+](=O)[O-])c1	13142939	JASJRKPHJVGORG-UHFFFAOYSA-N	307.693	3.135	30	30	DGEC	
CC[C@H](C)NC(=S)N/N=C/c1cc(Cl)cc(Cl)c1O	4300006	KXKHISOMWOIGDU-CKLBDGOISA-N	320.245	3.296	30	30	DGEC	
CC(C)(C)c1oncc1C(=O)O/N=C(/N)c1cccc(Cl)c1	12369138	LVAUKWKLUAOWLE-UHFFFAOYSA-N	321.764	3.103	30	30	DGEC	
CON=CC(=NNc1ccc(C)cc1)C(=O)Nc1ccccc1	254533908	WADYDJJISLJVGY-UHFFFAOYSA-N	310.357	3.034	30	30	DGEC	
C[C@]12CC[C@@H]3[C@@H](CC[C@@]45O[C@@H]4C(=O)CC[C@]35C)[C@H]1CCC2=O	2265351871	LIMBPOMDHZQBJH-VELZGSGPSA-N	302.414	3.299	30	30	DGEC	
N#Cc1cnn(-c2ccc(F)cc2)c1NC(=O)C1CCCCC1	118050	ANABYZZCBBPAQV-UHFFFAOYSA-N	312.348	3.402	30	30	DGEC	
C[C@H]1C[C@]12c1c(c3c(c4c1S(=O)(=O)O[C@H](C)C4)[C@H](C)C3)[C@@H]2C	33649337	FODHIQQNHOPUKH-MUCXHJDDSA-N	318.438	3.391	30	30	DGEC	
C=C[C@H](C)Sc1nc(C)c(Cc2ccc(F)cc2)c(=O)[nH]1	13468399	HYYHRMGBRSYGFG-JTQLQIEISA-N	304.390	3.475	30	30	DGEC	
Cc1ccc(C=Nn2c(S)nnc2-c2cccs2)cc1	254836393	KHKPJSCYXOJUCY-UHFFFAOYSA-N	300.412	3.486	30	30	DGEC	
Cc1cccc(C2(C=O)CCN(C(=O)OC(C)(C)C)CC2)c1	383559910	SNQQNHCGSUKGOX-UHFFFAOYSA-N	303.402	3.463	30	30	DGEC	
C[C@]12C[C@@H](CO)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	81215077	UKKUOWGXGJRERB-IFMMWYRXSA-N	318.457	3.098	30	30	DGEC	
N#C[C@H](C(=O)Nc1ccc(Cl)cc1)C(=O)c1cccs1	141030	QRYUGDWPYGZWON-NSHDSACASA-N	304.758	3.363	30	30	DGEC	
O=C1ON=C(c2ccccc2)/C1=N\Nc1c(F)cccc1Cl	100403361	CRLVCVOMJIDXDO-XMHGGMMESA-N	317.707	3.208	30	30	DGEC	
CC1(C)[C@@H]2C[C@H]1[C@H]1OB(c3cccc4cccnc34)O[C@]1(C)C2	1080679350	LNFWGDPGWRMOFA-QOIYZWAUSA-N	307.202	3.170	30	30	DGEC	
O=[N+]([O-])c1ccc(N/N=C2\CCOc3ccc(F)cc32)cc1	4389574	QFOCMFRJLRIILU-NBVRZTHBSA-N	301.277	3.333	30	30	DGEC	
N#C[C@@H](C(=O)Nc1ccc(Cl)cc1)C(=O)c1cccs1	141026	QRYUGDWPYGZWON-LLVKDONJSA-N	304.758	3.363	30	30	DGEC	
CCOC(=O)c1csc(N/N=C/c2ccccc2Cl)n1	4394463	FEOMLPHBCPCLMB-VIZOYTHASA-N	309.778	3.419	30	30	DGEC	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](O)C2=O	4096637	SSBCZTXGVMMZOT-NBBHSKLNSA-N	302.414	3.058	30	30	DGEC	endogenous,in-man
Clc1ccc(OCOCC#CI)cc1	6093113	KQLBUIOMHNFZMD-UHFFFAOYSA-N	322.529	3.089	30	30	DGEC	
N#CCCN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)cc1	4364032	AUZOTZASBMBGKG-UHFFFAOYSA-N	324.789	3.038	30	30	DGEC	
CCCCCCCCOC(=O)[C@H](CCSC)NC(C)=O	111903748	IVEABYDAJLBAAJ-AWEZNQCLSA-N	303.468	3.148	30	30	DGEC	
C[C@]12CC[C@@H]3[C@H]([C@@H](O)CC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O	2265351450	LFWLQMQUJQUZBD-YXIFDLGNSA-N	302.414	3.058	30	30	DGEC	
COc1ccc(NC(=O)N(Cc2ccccc2)C(=O)CC#N)cc1	170876	IISDGIRJFZNJLG-UHFFFAOYSA-N	323.352	3.170	30	30	DGEC	
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O	72233069	WSCUHXPGYUMQEX-BXCFQTICSA-N	302.414	3.058	30	30	DGEC	
C[C@H](Oc1ccc(Oc2ccc(C#N)cc2F)cc1)C(=O)O	34473561	ROBSGBGTWRRYSK-JTQLQIEISA-N	301.273	3.342	30	30	DGEC	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2C(=O)c1ccnc2ccc(OC)cc12	16968659	SRFCUPVBYYAMIL-BIENJYKASA-N	322.408	3.323	30	30	DGEC	biogenic
Cc1ccc2[nH]c(=S)n(Cc3ccc(C#N)cc3)c(=O)c2c1	97903	DLJOWLFIQNVHSC-UHFFFAOYSA-N	307.378	3.287	30	30	DGEC	
C/C(=N\NC1=NCCN1Cc1ccccc1)c1ccc(F)cc1	4693113	SWYSBKJFDRTHCZ-KGENOOAVSA-N	310.376	3.011	30	30	DGEC	
CON=C[C@H](C=Cc1ccccc1)S(=O)(=O)c1ccccc1	2265279309	PMRDGKPDLJOTED-KRWDZBQOSA-N	315.394	3.175	30	30	DGEC	
CNC1=C(c2cc(Cl)ccn2)C(=O)[C@@H](c2ccc(C)cc2)O1	100051839	SYWVDHKPOKOXEC-MRXNPFEDSA-N	314.772	3.272	30	30	DGEC	
C#CC1(NC(=O)NC(=O)c2ccc(F)c(Cl)c2)CCCCC1	91275	RNDXVJGPJPWEIG-UHFFFAOYSA-N	322.767	3.255	30	30	DGEC	
C=CCN1[C@H]2CC[C@@H]1[C@H](C(=O)OC)[C@@H](c1ccc(F)cc1)C2	22011613	BNBZBLRBYOEGLO-YLFCFFPRSA-N	303.377	3.121	30	30	DGEC	
N#Cc1c(O)nc(N/N=C/c2cccs2)nc1-c1ccccc1	4301083	WGFXZKJXRPNAJK-VCHYOVAHSA-N	321.365	3.228	30	30	DGEC	
Cc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccccc3)C2=S)cc1	100222973	PYVWIGHOCXUCKZ-CCEZHUSRSA-N	323.373	3.207	30	30	DGEC	
C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(=O)CC[C@]35C)[C@@H]1CC[C@H]2O	118920074	FNRMBSNOUHBOND-NEFNTGMESA-N	304.430	3.090	30	30	DGEC	
CCC1(CC)CC2(CC(C)(C)NC(C)(C)C2)C(=O)N1C[C@H]1CO1	141629180	GPWQECOXRXRJAH-AWEZNQCLSA-N	322.493	3.103	30	30	DGEC	
O=C(ON=Cc1cccc([N+](=O)[O-])c1)c1c(F)cccc1F	254399671	WUAJFDGFIRDHKM-UHFFFAOYSA-N	306.224	3.064	30	30	DGEC	
Cc1cc(N/N=C/c2cccs2)c([N+](=O)[O-])cc1[N+](=O)[O-]	4322118	YLYKZXJCOFJBRJ-NTUHNPAUSA-N	306.303	3.319	30	30	DGEC	
O=C1CS/C(=N\c2ccc(Cl)cc2)N1Cc1cccnc1	18085390	ULANVUCKABVYJP-SDXDJHTJSA-N	317.801	3.498	30	30	DGEC	
N#Cc1n[nH]nc1-c1ccc(OC(=O)c2ccc(Cl)cc2)cc1	109479	KDMAEFFXGWLMGR-UHFFFAOYSA-N	324.727	3.216	30	30	DGEC	
C[C@]12CC[C@@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O	96030582	WVAMBAWFDOYFOD-RHWCBAHRSA-N	302.414	3.058	30	30	DGEC	in-vitro
CON=C(C[S@@](=O)c1ccc(C)cc1)c1ccc(OC)cc1	2265278894	RRUOPQJJKBKNRM-JOCHJYFZSA-N	317.410	3.162	30	30	DGEC	
O=[N+]([O-])c1cc(/C=N/N=C/c2csc([N+](=O)[O-])c2)cs1	3119619	QPOVTJZYKRNTCJ-HMMKTVFPSA-N	310.316	3.079	30	30	DGEC	
CC(C)N1C(=O)N(c2ccccc2)C[S@@](=O)/C1=N\C(C)(C)C	38530137	DSRZHUJBAONBBX-XWPLZZTOSA-N	321.446	3.198	30	30	DGEC	in-vitro
C[C@]12CC[C@@H]3[C@@H]([C@@H](O)CC4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O	2265351449	LFWLQMQUJQUZBD-BXCFQTICSA-N	302.414	3.058	30	30	DGEC	
N#Cc1ccc(NC(=O)C[C@H](CC(=O)O)c2ccccc2)cc1	153147	VYOBOHDDWPSIJM-OAHLLOKOSA-N	308.337	3.145	30	30	DGEC	
C[C@]12CC[C@@H]3[C@H](CC[C@@]45O[C@@H]4C(=O)CC[C@]35C)[C@@H]1CCC2=O	2265351872	LIMBPOMDHZQBJH-YMHKSCFQSA-N	302.414	3.299	30	30	DGEC	
C[C@]12CC[C@@H]3[C@H]([C@@H]4O[C@@H]4[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CCC2=O	2265351288	BLECRVGLXRQZPL-QYSRETLSSA-N	302.414	3.155	30	30	DGEC	
COc1ccc(/C=N/N=C(\N)SCc2ccc(F)cc2)cc1	4377708	XWPJVDRXXYMZCM-VXLYETTFSA-N	317.389	3.416	30	30	DGEC	
O=C(NOC(=O)OCc1ccccc1)OCc1ccccc1	2529288	HTIIORODBIXAJO-UHFFFAOYSA-N	301.298	3.181	30	30	DGEC	
CC(C)(C)OC(=O)N1CCN(c2cccc(Cl)c2C#N)CC1	150055632	UGOZOEIOWZTAPR-UHFFFAOYSA-N	321.808	3.269	30	30	DGEC	
C=C1C[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]2C[C@H]1[C@@H](O)C3=O	257557078	UQKJSKXVMBIKGF-UCHDYIHWSA-N	316.441	3.304	30	30	DGEC	
S=C(N/N=C/c1ccccc1Cl)N[C@@H]1C[C@H]2C=C[C@H]1C2	100242735	MZMUFDZSLYLRJO-SNVCCPRVSA-N	305.834	3.103	30	30	DGEC	
CC1(C)[C@@H]2C[C@H]1[C@@H]1OB(c3cccc4cccnc34)O[C@]1(C)C2	1080679349	LNFWGDPGWRMOFA-MCPREKNCSA-N	307.202	3.170	30	30	DGEC	
N/C(CSc1cccs1)=N\OC(=O)Nc1ccccc1	4344880	YEZUXHWVSACAIC-UHFFFAOYSA-N	307.400	3.361	30	30	DGEC	
O=C(O)c1ccccc1SC/C(=N\O)c1ccc(F)cc1	4693490	FLIVYPMQKWVLIW-GHRIWEEISA-N	305.330	3.495	30	30	DGEC	
Cc1ccc(S(=O)(=O)N/N=C2/CCC[C@@H]3CC=CC[C@@H]23)cc1	2265364192	XNVHPBLVFHXSLS-AOSLUSHLSA-N	318.442	3.396	30	30	DGEC	
CC(=O)C(=CN1CCc2ccccc21)C(=O)Nc1ccccc1	2265272031	IVPIIXPMQRZPCU-UHFFFAOYSA-N	306.365	3.161	30	30	DGEC	
CCO/C=C(\C(C)=O)C(=O)Nc1ccc(C(F)(F)F)cc1	149998721	GTSMPCBIUVYFCK-XYOKQWHBSA-N	301.264	3.153	30	30	DGEC	
C#CC1(NC(=O)NC(=O)c2ccccc2Cl)CCCCC1	90511	GAGXYACQHNWOFW-UHFFFAOYSA-N	304.777	3.116	30	30	DGEC	
CON=C(C)c1ccc(N=CC2C(=O)c3ccccc3C2=O)cc1	1082839306	PCQUOCBKHJIOLP-UHFFFAOYSA-N	320.348	3.455	30	30	DGEC	
O=C(O)CC/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccccc1	4300634	IMDKLYJCEIONCX-OBGWFSINSA-N	313.313	3.276	30	30	DGEC	
C[C@]12C=CC(=O)C=C1[C@@]1(CO1)C[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]12	575624927	GFNJDRLFFJDJAC-DRZXCDEASA-N	312.409	3.242	30	30	DGEC	biogenic
C[C@]12CC[C@H]3[C@@H](C/C(=N\O)C4=C[C@@H](O)CC[C@@]43C)[C@H]1CC[C@H]2O	2265351281	BJFCEHKFYCGBDL-HMNNXZAHSA-N	319.445	3.111	30	30	DGEC	
CCN(CC)CCCNc1ncc(-c2ccncc2)cc1C#N	1533287	PGTGATAQGNXSIO-UHFFFAOYSA-N	309.417	3.159	30	30	DGEC	
COC(=O)CS/C(=C(\C=N\O)c1ccccc1)C(F)(F)F	4617688	BMELLFVHPJUHQX-CNCXCOSGSA-N	319.304	3.326	30	30	DGEC	
COc1cc(B2OC(C)(C)C(C)(C)O2)cc(F)c1C(F)F	2265384563	TZPABLTVIXAGPJ-UHFFFAOYSA-N	302.101	3.071	30	30	DGEC	
CC(C)(C)c1cc(C=NNC(N)=S)cc(C(C)(C)C)c1O	252447751	OLJVVCRZOHHKIC-UHFFFAOYSA-N	307.463	3.154	30	30	DGEC	
CCOC(=O)c1ccc(N/N=C/c2ccc3c(c2)OCO3)cc1	4344505	GWAASPVUTKBGCS-VCHYOVAHSA-N	312.325	3.038	30	30	DGEC	
CC(C)(C)OC(=O)N1CC[C@H](/C=C/B2OC(C)(C)C(C)(C)O2)C1	2265378640	WOELOEBASHUFRO-FROQITRMSA-N	323.242	3.431	30	30	DGEC	
CSc1nc(CSc2ccc(C)cc2)nc(N)c1C#N	126828	KDTCBIYLYFKKHT-UHFFFAOYSA-N	302.428	3.253	30	30	DGEC	
CC(C)(C)S(=O)(=O)Cc1nc(-c2ccc(C#N)cc2)cs1	113938	OPRHDOOIEMXOGS-UHFFFAOYSA-N	320.439	3.395	30	30	DGEC	
CC(=NNS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1	254713776	PBRDDISAEJJRRH-UHFFFAOYSA-N	302.399	3.006	30	30	DGEC	
N#CCOC(=O)c1ccc(-c2cc(=O)c3ccccc3o2)cc1	3138108	VHZDBQAQWIEXCK-UHFFFAOYSA-N	305.289	3.140	30	30	DGEC	in-vitro
C=C[C@@H]1C[C@H]2CCN1[C@@H](C(=O)c1ccnc3ccc(OC)cc13)C2	4300825	GQLDAWDEYRXEKU-PJIJBLCYSA-N	322.408	3.465	30	30	DGEC	
O=C(/C=N/O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	68778	WPESFXNMTSFUBL-HAVNEIBRSA-N	300.158	3.123	30	30	DGEC	
O=[N+]([O-])OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	111871462	JTINRXZCXXXKMA-UHFFFAOYSA-N	309.084	3.053	30	30	DGEC	
CN(C)C=NC(=O)c1cc2ncc(C(F)(F)F)cc2s1	725273993	OYKJWXNQBKHCOR-UHFFFAOYSA-N	301.293	3.045	30	30	DGEC	
C=C(B1OC(C)(C)C(C)(C)O1)C1CN(C(=O)OC(C)(C)C)C1	2265383645	JLSZCRBZYVJCDF-UHFFFAOYSA-N	309.215	3.041	30	30	DGEC	
COc1ccc(C/N=C/c2cc(OC)c(OC)c(OC)c2)cc1	110882	BZPDCQJRJVJARY-XDHOZWIPSA-N	315.369	3.340	30	30	DGEC	
CCOC(OCC)c1ccc(C=CC(=O)C=CN(C)C)cc1	2265269892	CGNJMBCKJZFOCQ-UHFFFAOYSA-N	303.402	3.416	30	30	DGEC	
C#C[C@]1(O)CC[C@H]2[C@@H]3C[C@@H](O)c4cc(O)ccc4[C@H]3CC[C@@]21C	6067753	XFBUZQAUNLRYCT-ZPNQOMQUSA-N	312.409	3.104	30	30	DGEC	in-vitro
CNC1=C(c2cc(Cl)ccn2)C(=O)[C@H](c2ccc(C)cc2)O1	39127574	SYWVDHKPOKOXEC-INIZCTEOSA-N	314.772	3.272	30	30	DGEC	
C#C[C@@H]1CCCC[C@H]1NC(=O)Nc1cnccc1C(F)(F)F	77422	CYWAVNMMXHCILL-ZYHUDNBSSA-N	311.307	3.414	30	30	DGEC	
Cc1nnsc1C(=O)O/N=C1\CCSc2ccc(F)cc21	111277	PPUBKYGDPAKKHS-MHWRWJLKSA-N	323.374	3.043	30	30	DGEC	
COc1cc([C@@H](C#N)NCc2ccccc2)cc(OC)c1OC	20421379	MRWYTBDUUSRIGZ-OAHLLOKOSA-N	312.369	3.067	30	30	DGEC	
C=CCOc1cc(Cl)ccc1C(=O)NCCN1CCCCC1	3643954	JUHWMDGJJNVWIZ-UHFFFAOYSA-N	322.836	3.121	30	30	DGEC	
COc1ccc(Br)cc1/C=C1\C(=O)C2CCN1CC2	38167315	DCKKMTCGENULDG-UKTHLTGXSA-N	322.202	3.093	30	30	DGEC	
C[C@]12CC[C@@H]3[C@@H]([C@@H]4O[C@@H]4[C@@H]4CC(=O)CC[C@@]43C)[C@H]1CCC2=O	2265351287	BLECRVGLXRQZPL-GGRNEOKBSA-N	302.414	3.155	30	30	DGEC	
CCOC(=O)c1c(C)n[nH]c1N/N=C(\C)c1ccccc1Cl	4337451	KJPMHSGKFGIVIY-RQZCQDPDSA-N	320.780	3.384	30	30	DGEC	
C=CCn1c(SCC(C)=O)nnc1-c1ccc2ncccc2c1	171483	UKLKAPGGFIVVOU-UHFFFAOYSA-N	324.409	3.360	30	30	DGEC	
C=C1C[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]2C[C@H]1[C@@H](O)C3=O	257557077	UQKJSKXVMBIKGF-QTXTTZROSA-N	316.441	3.304	30	30	DGEC	
C[C@@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]35C)[C@H]1CCC2=O	2265351768	RPCXNBAEOGUYLZ-QTHHYOHZSA-N	304.430	3.090	30	30	DGEC	
CC(C)(C)OC(=O)N1CCC[C@@H]1CB1OC(C)(C)C(C)(C)O1	209475715	YSQASZQHGRXRSL-GFCCVEGCSA-N	311.231	3.478	30	30	DGEC	
CC(=NOC(=O)c1cccc(C(F)(F)F)c1)c1cnccn1	254869561	LHGWSUFNKHKLAN-UHFFFAOYSA-N	309.247	3.076	30	30	DGEC	
CCOc1ccc2cc(-c3csc(CC#N)n3)c(=O)oc2c1	4427048	LQNQGGJJGMJLHT-UHFFFAOYSA-N	312.350	3.381	30	30	DGEC	
N#CCC(=O)N(Cc1ccccc1F)C(=O)NC1CCCCC1	171078	NFFCXIFQAZWQLG-UHFFFAOYSA-N	317.364	3.110	30	30	DGEC	
C1CC(OC[C@H]2CO2)CCC1CC1CCC(OC[C@@H]2CO2)CC1	31349976	GFSFMWIMDVXLEA-CBMWVBBYSA-N	324.461	3.325	30	30	DGEC	
CC1(C)OB(c2ccc(C=NCc3ccco3)cc2)OC1(C)C	2265228139	IIAOBOBJQMILAT-UHFFFAOYSA-N	311.190	3.198	30	30	DGEC	
C1CC(OC[C@@H]2CO2)CCC1CC1CCC(OC[C@@H]2CO2)CC1	31349973	GFSFMWIMDVXLEA-XRKHFAFPSA-N	324.461	3.325	30	30	DGEC	
CC(C)(C)OC(=O)N1CCC([C@H](C#N)c2cccnc2)CC1	381888641	QXWYBULJQAZHKI-HNNXBMFYSA-N	301.390	3.336	30	30	DGEC	
N#Cc1ccc(NC(=O)C[C@@H](CC(=O)O)c2ccccc2)cc1	153145	VYOBOHDDWPSIJM-HNNXBMFYSA-N	308.337	3.145	30	30	DGEC	
COc1ccc2c(c1)/C(=N/Nc1nncc3ccccc13)CC2	39930687	JMXSPLOVXFBMJC-LVZFUZTISA-N	304.353	3.401	30	30	DGEC	
Cc1ccc(NC(=S)N/N=C/c2cccnc2)cc1Cl	1045839	LBKVMZZOERCYAY-RQZCQDPDSA-N	304.806	3.364	30	30	DGEC	
C#CCNC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C	2148902	CQMDSKPJZXTUNN-UHFFFAOYSA-N	309.152	3.320	30	30	DGEC	
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@H](O)CC1=CC(=O)CC[C@@]13C	4096677	LFWLQMQUJQUZBD-TYHLISGHSA-N	302.414	3.058	30	30	DGEC	endogenous,in-man
CC(C)(C)NC(=S)N/N=C/c1c(O)ccc2ccccc12	166538	XQCCORWBEMCFPT-LICLKQGHSA-N	301.415	3.142	30	30	DGEC	
CC[C@@H](C)NC(=S)N/N=C/c1cc(Cl)cc(Cl)c1O	4300005	KXKHISOMWOIGDU-LHGJSEJASA-N	320.245	3.296	30	30	DGEC	
CCOC(=O)c1csc(N/N=C2\CCc3ccccc32)n1	4323949	PUGSHYGBHGKMOM-SFQUDFHCSA-N	301.371	3.082	30	30	DGEC	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@@H]4[C@H]3CC[C@@]21C	30691629	JYILPERKVHXLNF-QMNUTNMBSA-N	300.442	3.284	30	30	DGEC	in-man
Cc1cc(C(=O)O/N=C/c2c(Cl)cccc2Cl)nn1C	115508	OUJVKNDZWKPOGQ-FRKPEAEDSA-N	312.156	3.226	30	30	DGEC	
CC(=O)c1ccc(C#N)c(SCC(=O)c2ccc(C#N)cc2)n1	124279	OBZCEKJXHWAYKJ-UHFFFAOYSA-N	321.361	3.003	30	30	DGEC	
CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1NS(=O)(=O)c1ccc(C#N)cc1	135892	MPMHCHSVEGMOAH-YSVLISHTSA-N	318.442	3.051	30	30	DGEC	
O=C1CS/C(=N\N=C\c2ccccc2Cl)N1CC1CC1	12368419	ANDUVYNZVGXDHE-WSVCNVBYSA-N	307.806	3.015	30	30	DGEC	
N#Cc1cnc2cccc(I)c2c1Cl	575624578	LNEMAODKLFSOJB-UHFFFAOYSA-N	314.513	3.364	30	30	DGEC	
CC1(C)C=Cc2cc(/C(N)=N/OC(=O)c3ccccc3)ccc2O1	8552929	SZXGSHAVKLBSSY-UHFFFAOYSA-N	322.364	3.348	30	30	DGEC	
CCOC(=O)c1csc(N/N=C2\CCCc3ccccc32)n1	4323948	RRFSWCVRYKTYKK-QGOAFFKASA-N	315.398	3.472	30	30	DGEC	
Fc1ccc(C=Nn2c(S)nnc2-c2cccs2)cc1	254304490	YZTCCYCTSVSZAJ-UHFFFAOYSA-N	304.375	3.317	30	30	DGEC	
Cc1ccc(NN=C2CCS(=O)(=O)c3sccc32)cc1	254488273	CLMKLMVYNIEQEY-UHFFFAOYSA-N	306.412	3.050	30	30	DGEC	
C[C@H]1Cc2c1c1c(c3c2[C@H](C)[C@@]32C[C@@H]2C)S(=O)(=O)O[C@H](C)C1	33649338	FODHIQQNHOPUKH-VGFLARMOSA-N	318.438	3.391	30	30	DGEC	
COc1ccc(C=C2C(=O)C3CCN2CC3)cc1Br	2265212972	MLCWMWXPFAGXGA-UHFFFAOYSA-N	322.202	3.093	30	30	DGEC	
O=C(/C(=N\Nc1ccccc1)C(=O)C(F)(F)F)c1ccccc1	17118059	SYDYPXZOGXVAFW-FYJGNVAPSA-N	320.270	3.469	30	30	DGEC	
C#CCSc1nc(C)c(Cc2c(F)cccc2Cl)c(=O)[nH]1	8648089	KZPGTKKUUPOFMT-UHFFFAOYSA-N	322.792	3.187	30	30	DGEC	
CCOC(=O)[C@](C)(C#N)c1ccc2c(c1)Cc1cccnc1O2	21984142	VNMRZVIXWSAVLP-GOSISDBHSA-N	308.337	3.122	30	30	DGEC	
C[Si](C)(C)C#C[C@]1(O)CCCC[C@@H]1NCc1ccccc1	536555964	ZLCIPDOAJQZKLB-ZWKOTPCHSA-N	301.506	3.331	30	30	DGEC	
Cc1ccc(N/N=C(\C#N)C(=O)c2cc(C(C)(C)C)on2)cc1	122870	FKRSMIPVZVCXDW-XSFVSMFZSA-N	310.357	3.455	30	30	DGEC	
C[C@]12CC[C@@H]3[C@H](C[C@@H]4O[C@@]45CC(=O)CC[C@]35C)[C@H]1CCC2=O	2265351647	FUHVKFYLYKQWLT-QMNHEYIKSA-N	302.414	3.299	30	30	DGEC	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)c(O)cc4[C@H]3CC[C@@]21C	5764428	KQJCDKMHNQVWDV-BKRJIHRRSA-N	312.409	3.318	30	30	DGEC	world
N#CCCn1cc(S(=O)(=O)c2ccccc2)c2ccccc21	230651845	YMXDHGJRUIAXBE-UHFFFAOYSA-N	310.378	3.388	30	30	DGEC	
C=CC12CCC(COS(=O)(=O)c3ccc(C)cc3)(CC1)CO2	220314168	YQAXXSCYGLMJJB-UHFFFAOYSA-N	322.426	3.216	30	30	DGEC	
CNc1ncc(C(=O)CC=NOCc2ccccc2F)s1	255965949	BXQGHEWXOLLFSS-UHFFFAOYSA-N	307.350	3.099	30	30	DGEC	
C/C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1	137532	URUGNZKWDZMIPM-LICLKQGHSA-N	302.261	3.315	30	30	DGEC	
O=C(O/N=C1/CCCc2occc21)c1ccc([N+](=O)[O-])cc1	4366276	GERMYMCBTFMSPW-SSZFMOIBSA-N	300.270	3.085	30	30	DGEC	
C[C@]12CC[C@@H]3[C@@H](C[C@@H]4O[C@@]45CC(=O)CC[C@]35C)[C@H]1CCC2=O	2265351650	FUHVKFYLYKQWLT-VRBMAHRBSA-N	302.414	3.299	30	30	DGEC	
CNc1ncc(C(=O)CC=NOCc2ccc(F)cc2)s1	254849431	SECPQXJDMGNXNS-UHFFFAOYSA-N	307.350	3.099	30	30	DGEC	
Cc1ccc(S(=O)(=O)ON=C2CCCc3ccccc32)cc1	254555210	DTDCYVFTPDCUOC-UHFFFAOYSA-N	315.394	3.441	30	30	DGEC	
COc1ccc(N=C2CCS(=O)(=O)c3sccc32)cc1	254396714	ASRFURQMFGGRPM-UHFFFAOYSA-N	307.396	3.055	30	30	DGEC	
COc1ccc(C(=O)C(C=O)=NNc2cc(C)cc(C)c2)cc1	263630044	CPTAXNAPPKVILT-UHFFFAOYSA-N	310.353	3.162	30	30	DGEC	
N/C(=N\OC(=O)c1cccs1)c1cccc(-n2cccc2)c1	4299908	XWYIEBKNKXWXCE-UHFFFAOYSA-N	311.366	3.016	30	30	DGEC	
N#CCCN(CCOC(=O)COc1ccccc1)c1ccccc1	38635213	IUUVJKBIGNPNMT-UHFFFAOYSA-N	324.380	3.029	30	30	DGEC	
COc1ccc(Sc2nc3sccn3c2C=NO)cc1	254592018	DYNKRSGLXAHNBP-UHFFFAOYSA-N	305.384	3.364	30	30	DGEC