smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C=CCN(CC=C)C(=O)CN1CCN(C(=O)c2nc[nH]n2)CC1	65428222	IPHKMAFSFLJKHO-UHFFFAOYSA-N	318.381	-0.237	30	50	DBEA	
CN(C)/C=N/c1nc(O)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	328578002	FOSUWRSEKRWMFJ-NMSRVTMWSA-N	322.325	-0.606	30	50	DBEA	
Cn1ccc(NCCNc2c(C#N)c(=O)n(C)c(=O)n2C)n1	225648766	BUFARBTUTUVSKY-UHFFFAOYSA-N	303.326	-0.787	30	50	DBEA	
O/C(=N/C[C@@H]1CN2CCN1CC2)c1cn(C2CCOCC2)nn1	329584734	QXKUNXFGJVGFLF-CYBMUJFWSA-N	320.397	-0.066	30	50	DBEA	
CC(=O)Nc1ccc(S(=O)(=O)N=C(N)N)cc1[N+](=O)[O-]	4142667	KVVKQRYHAYXBPW-UHFFFAOYSA-N	301.284	-0.485	30	50	DBEA	
COCCC(=O)N1CCN(c2ccc(C#N)cn2)C[C@@H](O)C1	97618910	XOIXYWDKVGCWPF-CYBMUJFWSA-N	304.350	-0.001	30	50	DBEA	
CN(CC#N)S(=O)(=O)CCCCS(=O)(=O)NCC1CC1	253423162	SHZGSGPKYUVGES-UHFFFAOYSA-N	323.440	-0.119	30	50	DBEA	
CNC(=O)[C@H]1CC(=O)N(C2CN(c3ncc(C#N)cc3F)C2)C1	685940463	BCXQUWVYVNMXIN-JTQLQIEISA-N	317.324	-0.125	30	50	DBEA	
C#CCNC(=O)[C@H](C)OC(=O)C1(S(C)(=O)=O)CCOCC1	1327742075	UHFZPYXZLKCEAT-JTQLQIEISA-N	317.363	-0.739	30	50	DBEA	
C=C[C@@H]1OCC[C@H]1CNS(=O)(=O)c1cnn(CC(=O)O)c1	646001838	QZTJPJIKBYINHL-ONGXEEELSA-N	315.351	-0.163	30	50	DBEA	
C#CCOc1ccccc1CNS(=O)(=O)[C@H]1COC[C@@H]1O	2325819322	AJMFBWLTFSSHKH-JSGCOSHPSA-N	311.359	-0.122	30	50	DBEA	
Cn1c(NC[C@H]2CCn3ccnc3C2)c(C#N)c(=O)n(C)c1=O	373049908	SGZUBHUKHAPIOM-JTQLQIEISA-N	314.349	-0.173	30	50	DBEA	
C#CCNC(=O)[C@@H](NC(=O)c1cc(C(F)F)[nH]n1)[C@@H](C)O	426517534	FISWDGJJIVGZFC-MUWHJKNJSA-N	300.265	-0.424	30	50	DBEA	
CCC/N=C(/O)NC(=O)CN1CCO[C@H](CNC(C)=O)C1	330828323	POTUCILDAUTNEC-LLVKDONJSA-N	300.359	-0.737	30	50	DBEA	
C=C(CN(CCN1CCOCC1)CC(=O)OC)C(=O)OCC	585116600	CGCFTVKKOGTSFO-UHFFFAOYSA-N	314.382	-0.087	30	50	DBEA	
N#Cc1nccnc1N1CCN(C(=O)c2cnc[nH]2)C[C@@H](O)C1	97492435	XROWKEITXSLRCX-JTQLQIEISA-N	313.321	-0.605	30	50	DBEA	
C#CCNC(=O)CN1CCN(C(=O)Nc2c(C)n[nH]c2C)CC1	2325724073	WMIJOSXWBCNSPR-UHFFFAOYSA-N	318.381	-0.075	30	50	DBEA	
CN(C)C(=O)CN1CC[C@@H](Nc2ncccc2C#N)[C@H](O)C1	299762294	TXHNXANESCPBAA-CHWSQXEVSA-N	303.366	-0.111	30	50	DBEA	
N#CCNC(=O)Cn1cnc2c(nnn2-c2ccccc2)c1=O	342749809	HXSQOKJEMRHQNO-UHFFFAOYSA-N	309.289	-0.383	30	50	DBEA	
N#Cc1ccc(NCC(=O)N(CCO)CCOCCO)cc1	585123904	LYOPFBNULHXWPM-UHFFFAOYSA-N	307.350	-0.200	30	50	DBEA	
C=C(C)Cn1nnnc1N1CCN(C(=O)C(=O)NC2CC2)CC1	952850164	VAENZNLPJFYSIK-UHFFFAOYSA-N	319.369	-0.824	30	50	DBEA	
CN1C(=O)[C@H]2CC3(CC[C@H]2C1=O)[C@@H](C#N)C(=O)NC(=O)[C@@H]3C#N	136012515	WKZHUGWMKVENMP-KATARQTJSA-N	314.301	-0.676	30	50	DBEA	
CCCCCCCC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	71788557	SBWGZAXBCCNRTM-CTHBEMJXSA-N	321.414	-0.759	30	50	DBEA	in-vitro
CN(C[C@@H]1C[C@H](F)CN1CC(N)=O)C(=O)c1cc(C#N)c[nH]1	275609561	IMCXZWFEDVCQMG-QWRGUYRKSA-N	307.329	-0.144	30	50	DBEA	
C#CCN1CCN(S(=O)(=O)N(CCC#N)CCOC)CC1	330033400	ZXKGJKIWXZYZQK-UHFFFAOYSA-N	314.411	-0.656	30	50	DBEA	
CN(C)C(=O)[C@H]1CC(=O)N(C2CN(c3ncncc3C#N)C2)C1	685940700	FSKSVFNITMNSMX-JTQLQIEISA-N	314.349	-0.526	30	50	DBEA	
C#CCNC(=O)[C@@H](C)OC(=O)C1(S(C)(=O)=O)CCOCC1	1327742423	UHFZPYXZLKCEAT-SNVBAGLBSA-N	317.363	-0.739	30	50	DBEA	
CN(C)S(=O)(=O)C[C@@H]1CN(c2cccc(C#N)n2)C[C@H]1O	1529198650	KIIZWADCHRPYPA-CMPLNLGQSA-N	310.379	-0.358	30	50	DBEA	
C#CCOCCOCCN(CCO)CCOCCOCC#C	616568062	CFAWPKGCJLYIOW-UHFFFAOYSA-N	313.394	-0.387	30	50	DBEA	
CCNC(=O)CN1CCN(C(=O)c2ccc(C#N)nc2)CC1	115328163	HGTRCHVUCSVKED-UHFFFAOYSA-N	301.350	-0.153	30	50	DBEA	
CS(=O)(=O)C1(C(=O)N2CC[C@H](N/C(O)=N/C3CC3)C2)CC1	329437531	MGMVDDDVTZEIKJ-JTQLQIEISA-N	315.395	-0.170	30	50	DBEA	
CCOC(=O)[C@@H](C(N)=O)[C@]1(O)OC(c2ccccc2)=CC1=O	290270	LKVHAVKWZLZWEC-IUODEOHRSA-N	305.286	-0.020	30	50	DBEA	
C=CCNC(=O)CCN1C[C@@H](CC(=O)O)[C@@H](c2cnn[nH]2)C1	1076061894	FILXCUINFYHVTI-MNOVXSKESA-N	307.354	-0.013	30	50	DBEA	
C=CCN1C[C@H]2CN(C(=O)C(C)(C)NC(C)=O)C[C@@]2(C(=O)O)C1	1565506988	XDRZVVTZMYWHKD-LRDDRELGSA-N	323.393	-0.068	30	50	DBEA	
CN/C(=N\C#N)NCCSCc1csc(N=C(N)N)n1	18193448	YDDXVAXDYKBWDX-UHFFFAOYSA-N	312.428	-0.073	30	50	DBEA	in-man
N#Cc1c[nH]c(C(=O)N2CCN(c3cnccn3)C[C@@H](O)C2)c1	97213302	HMAUCEUFVIZSBO-GFCCVEGCSA-N	312.333	0.000	30	50	DBEA	
N#Cc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cn1	165549426	DAXRNVRSCVSBAR-VIFPVBQESA-N	301.349	-0.581	30	50	DBEA	
N#CC1(C(=O)N2CC[C@H](O)[C@@]3(CCCNC3=O)C2)CCOCC1	1857686587	CRYVLKRIEWSSJJ-BLLLJJGKSA-N	321.377	-0.204	30	50	DBEA	
C=CCn1cc(CN2CCN[C@H]3CS(=O)(=O)C[C@H]32)c(C)n1	55401352	IPDRYKGEXXYQDE-UONOGXRCSA-N	310.423	-0.052	30	50	DBEA	
C#CCN1CCN(S(=O)(=O)CCCN2CCOCC2)CC1	390834242	VCFOIIATBSUMOI-UHFFFAOYSA-N	315.439	-0.711	30	50	DBEA	
CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)C#CC(C)(C)C)C2)C1	685941170	ABKMZILSJULORJ-LLVKDONJSA-N	305.378	-0.159	30	50	DBEA	
CS(=O)(=O)N1CCC[C@H](/N=C(/O)N2CCN=C(O)C2)C1	328849780	YYWCOVRVHSGKRP-VIFPVBQESA-N	304.372	-0.404	30	50	DBEA	
CS(=O)(=O)N1CC(C(=O)NCC#C[C@H]2CCCCO2)C1	891107968	WMDQKVHJCXWBHW-GFCCVEGCSA-N	300.380	-0.434	30	50	DBEA	
C#C[C@H](COC)NS(=O)(=O)c1cc(C(=O)N(C)C)n(C)c1	170603615	MLKTXQIPEQYYKW-SNVBAGLBSA-N	313.379	-0.347	30	50	DBEA	
CC(C)(C)/N=C(/O)N1CCC(NC(=O)Cn2cnnn2)CC1	330628740	ZPMXRHBMDJIKPS-UHFFFAOYSA-N	309.374	-0.034	30	50	DBEA	
O=C1N[C@@H]2COC[C@H]1CN(Cc1ccc(C#CCO)cc1)C2	1704314305	XTWNKGQXUPNRIC-CVEARBPZSA-N	300.358	-0.023	30	50	DBEA	
C=CCNC(=O)CCN1C[C@@H](CC(=O)O)[C@@H](c2cn(C)nn2)C1	1565526112	KTCUENMJZFAXJP-NEPJUHHUSA-N	321.381	-0.003	30	50	DBEA	
CCS(=O)(=O)CCSc1nc(=O)n2ncc(C#N)c2[nH]1	2325873673	PKCJJTLKUGAITC-UHFFFAOYSA-N	313.364	-0.184	30	50	DBEA	
CS(=O)(=O)N1CCO[C@@H](CNC(=O)c2cc(C#N)c[nH]2)C1	426428184	BBRNWBWELHBRCZ-JTQLQIEISA-N	312.351	-0.723	30	50	DBEA	
C=CCN1CC[C@H](n2cnc3c2c(=O)n(C)c(=O)n3C)C1=O	280911672	FVYXZFLNTJCXPA-VIFPVBQESA-N	303.322	-0.607	30	50	DBEA	
C[C@H](O)CN1CCN(/C(O)=N/[C@H](C)Cn2cncn2)C[C@H]1C	330696375	DPSMQXKRYUTAFJ-UPJWGTAASA-N	310.402	-0.033	30	50	DBEA	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCCC[C@H]2C(=O)O)C1=O	262693448	WPNZBZZQHHAWSF-VIFPVBQESA-N	323.305	-0.571	30	50	DBEA	
CN1C[C@@H]2[C@@H](CCCN2C(=O)NCCn2cnc(C#N)n2)C1=O	357862727	AWVUOVMOKHRLAC-GHMZBOCLSA-N	317.353	-0.588	30	50	DBEA	
C=CCn1c(SCC(=O)OC)nc2c1c(=O)n(C)c(=O)n2C	287499	RRAPYXLHDHLGJJ-UHFFFAOYSA-N	324.362	-0.115	30	50	DBEA	
COCCN1CN(/C(O)=N/[C@@H]2CC(=O)N(C3CC3)C2)CC1=O	328738817	MJFDOCPTAXGNGX-SNVBAGLBSA-N	310.354	-0.588	30	50	DBEA	
C#CCNC(=O)[C@@H](NC(=O)NCCc1ncccc1C)[C@@H](C)O	426677781	SMTCKIVPEHQJBU-OCCSQVGLSA-N	318.377	-0.269	30	50	DBEA	
C#CCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1	6668697	ZBPPFISIMUOWRT-UHFFFAOYSA-N	305.338	-0.443	30	50	DBEA	
N#Cc1cc2n(n1)CCCN(C(=O)CCc1nc(O)n[nH]1)C2	1940196341	DHGSKWZXCUYUFP-UHFFFAOYSA-N	301.310	-0.056	30	50	DBEA	
CN(C)C(=O)[C@@H]1CC[C@H](C/N=C(/O)N[C@@H]2CCCNC2=O)O1	330706602	OYALYORSBWEAKR-MXWKQRLJSA-N	312.370	-0.596	30	50	DBEA	
CNC(=O)[C@@H]1CN(C(=O)COc2ccc(C#N)cc2)CCO1	374771030	IWCUPIQFIPQMER-ZDUSSCGKSA-N	303.318	-0.090	30	50	DBEA	
C[C@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O	1640312	AHKOXQQXRXTKKD-XVKPBYJWSA-N	316.310	-0.132	30	50	DBEA	
COCCN1CN(/C(O)=N/[C@H]2CC(=O)N(C3CC3)C2)CC1=O	328738816	MJFDOCPTAXGNGX-JTQLQIEISA-N	310.354	-0.588	30	50	DBEA	
CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1Nc1nccnc1C#N	1704329700	BEOCRBARQTVVMX-GXSJLCMTSA-N	311.367	-0.333	30	50	DBEA	
C#C[C@@H](COC)NS(=O)(=O)c1cc(C(=O)N(C)C)n(C)c1	170603616	MLKTXQIPEQYYKW-JTQLQIEISA-N	313.379	-0.347	30	50	DBEA	
C[C@H]1CN(/C(O)=N/C[C@@H]2COCCO2)CCN1S(C)(=O)=O	329272950	JTZXEZIMEZNMJR-WDEREUQCSA-N	321.399	-0.719	30	50	DBEA	
O=C(OC1CNC(=N[N+](=O)[O-])NC1)c1ccc([N+](=O)[O-])cc1	2984946	AGOHNNRSRIHUBL-UHFFFAOYSA-N	309.238	-0.139	30	50	DBEA	
C#CC1CCN(C2=CC(=O)N([C@H]3CCC(=O)NC3=O)C2=O)CC1	2325899980	GWCSEMAWQDYVDY-NSHDSACASA-N	315.329	-0.611	30	50	DBEA	
OCC#Cc1csc(CN2C[C@H](O)[C@@H](N3CCOCC3)C2)c1	20540054	AGBUGAONUZEKKB-HOTGVXAUSA-N	322.430	-0.031	30	50	DBEA	
CN1CC(=O)OB(c2cccnc2Br)OC(=O)C1	170175402	AQQRRHBAIMTZTJ-UHFFFAOYSA-N	312.916	-0.429	30	50	DBEA	
C[C@H](C(=O)N1CCn2nc(C#N)cc2C1)N1CCN(C)CC1	426597375	IUYOBEOAKCENQM-GFCCVEGCSA-N	302.382	-0.267	30	50	DBEA	
C=CCNC(=O)NC(=O)[C@@H](C)N1CCC[C@@](O)(CC(N)=O)C1	591645975	UJQYNPOTIIPUGC-QMTHXVAHSA-N	312.370	-0.911	30	50	DBEA	
CN(C)C=Nc1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2n1	256838868	ZXECVVVXPHBGGX-DJLDLDEBSA-N	322.325	-0.606	30	50	DBEA	
C=CCN(CC=C)C(=O)CN1CCN[C@@H]2CS(=O)(=O)C[C@@H]21	209856099	OEQOJXWDRFTCHR-OLZOCXBDSA-N	313.423	-0.742	30	50	DBEA	
N#Cc1ccc(S(=O)(=O)NCC#CCO)c(NCCCO)c1	1615053361	HSPWYBCYIKDWMU-UHFFFAOYSA-N	323.374	-0.373	30	50	DBEA	
Cc1nc(N2CC(NS(N)(=O)=O)C2)c(Cl)cc1C#N	585132798	WMERWHUYKZTKPO-UHFFFAOYSA-N	301.759	-0.103	30	50	DBEA	
Cn1c(N[C@H]2CCN3CCCC[C@@H]23)c(C#N)c(=O)n(C)c1=O	229399232	IIRQVOYTXNPKFJ-RYUDHWBXSA-N	303.366	-0.006	30	50	DBEA	
CC(C)CO[C@H](C)C(=O)NCCn1cc(C#N)c(O)nc1=O	585130945	GTJSDSOADJLAFK-SNVBAGLBSA-N	308.338	-0.002	30	50	DBEA	
CN1CC(=O)OB(c2cc(Br)no2)OC(=O)C1	169794876	CJCKOVAFKKYJKJ-UHFFFAOYSA-N	302.877	-0.836	30	50	DBEA	
C=CCn1ncc(CN2CCNC(=O)[C@H]2CC(=O)NC)c1C	217116112	FHKOCBJQXHVILB-CYBMUJFWSA-N	305.382	-0.186	30	50	DBEA	
CC(C)[C@](C)(C#N)NC(=O)Cn1nnc2c(cnn2C)c1=O	331311772	VFRLCMJGHUBZGV-ZDUSSCGKSA-N	303.326	-0.421	30	50	DBEA	
CC(=O)c1nnn(-c2nc(C#N)nc(N3CCOCC3)n2)c1C	4771605	QBBNRUCAKGLLHY-UHFFFAOYSA-N	314.309	-0.328	30	50	DBEA	
CC(C)(C)OC(=O)N[C@@H](CO)C(=O)ON1C(=O)CCC1=O	2556562	GDEYGBZNQMBETA-ZETCQYMHSA-N	302.283	-0.521	30	50	DBEA	
CO[C@H]1CCCCN(CC(=O)N2CCN(CC#N)CC2)C1=O	888076393	FJNOREABSHANRB-ZDUSSCGKSA-N	308.382	-0.318	30	50	DBEA	
CN(C)C(=O)[C@@H]1CC(=O)N(C2CN(c3nccnc3C#N)C2)C1	685940613	DNGYKBZQJNJLCB-SNVBAGLBSA-N	314.349	-0.526	30	50	DBEA	
O=S1(=O)CC[C@H](NC(=S)N[C@H]2CC[S@@+](=O)(O)C2)C1	334158942	FRUHOZMWZSUYGY-YUMQZZPRSA-P	313.446	-0.618	30	50	DBEA	
C=CCN1C[C@@H](C(=O)N2CCN(CCN(C)C)CC2)CC1=O	820474727	ASIFHLCDKNTPSC-AWEZNQCLSA-N	308.426	-0.273	30	50	DBEA	
CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)C3(C#N)CCC3)C2)C1	685942066	KSXHZXVXAMBMFV-JTQLQIEISA-N	304.350	-0.514	30	50	DBEA	
CS(=O)(=O)O[C@H]1[C@@H]2[C@H]3[C@H]4[C@H]1[C@H]1[C@H]2[C@H]3[C@H]1[C@H]4OS(C)(=O)=O	247529901	OICMQCCWZISBGR-VYXCMBONSA-N	320.388	-0.326	30	50	DBEA	
C=CCN1CC[C@@H](N(C)S(=O)(=O)c2c(N)noc2C)C1=O	289871029	NRZUKOOIRXMBLK-SECBINFHSA-N	314.367	-0.027	30	50	DBEA	
N#Cc1ccccc1S(=O)(=O)N1C[C@H]2COC[C@@H](C1)C(=O)N2	1875247704	OZJTYGJQHDHTQU-NEPJUHHUSA-N	321.358	-0.306	30	50	DBEA	
N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)CNC(N)=O)cc1	222340085	APBRRWDQOAHBEP-CHWSQXEVSA-N	318.333	-0.121	30	50	DBEA	
O/C(=N/C[C@H]1CN2CCN1CC2)c1cn(C2CCOCC2)nn1	329584738	QXKUNXFGJVGFLF-ZDUSSCGKSA-N	320.397	-0.066	30	50	DBEA	
N#Cc1ccc(N2CCN(C(=O)CNC(N)=O)CC2=O)cc1	77454162	GNXXEVBOHBBXID-UHFFFAOYSA-N	301.306	-0.598	30	50	DBEA	
C#CCCC1(CCNC(=O)c2cn(CCO)c(=O)nc2O)N=N1	2325891920	GNPHVXJYVGVIBT-UHFFFAOYSA-N	319.321	-0.363	30	50	DBEA	
CN1CC(=O)OB(c2cnn(Cc3ccccc3)c2)OC(=O)C1	170177145	QZHOUCQWBDLTSB-UHFFFAOYSA-N	313.122	-0.342	30	50	DBEA	
C=CCn1c(CN)nnc1SCc1noc(C(=O)NC)n1	426487314	IIDLLGBKDKBCIL-UHFFFAOYSA-N	309.355	-0.042	30	50	DBEA	
C[C@@H](C(=O)N1CCn2nc(C#N)cc2C1)N1CCN(C)CC1	426597376	IUYOBEOAKCENQM-LBPRGKRZSA-N	302.382	-0.267	30	50	DBEA	
N#Cc1ccc([C@H](C(N)=O)N2CCN(C(=O)CO)CC2)cc1	152339709	GEMQKOXODNBLCJ-CQSZACIVSA-N	302.334	-0.779	30	50	DBEA	
COC(=O)/C=C1\SC(=NC2=NCN(C(C)C)CN2)NC1=O	1848443041	SVJIBQWCAMGSTJ-YWEYNIOJSA-N	311.367	-0.153	30	50	DBEA	
CNC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1cccc(C#N)c1	71315457	QFFBKBHEQMEIDW-GFCCVEGCSA-N	300.318	-0.365	30	50	DBEA	
CC(=O)C/[N+](O)=N/OCN(CO/N=[N+](\O)CC(C)=O)[N+](=O)[O-]	225429443	LAECASJQBIRFMB-UHFFFAOYSA-N	324.250	-0.856	30	50	DBEA	
CN(C)S(=O)(=O)C[C@@H]1CN(c2ccc(C#N)cn2)C[C@H]1O	1529178058	GMOPPDGLMONTCY-NWDGAFQWSA-N	310.379	-0.358	30	50	DBEA	
CC/N=C(/O)N1CC[C@H](/N=C(/O)N2CCS(=O)(=O)CC2)C1	329803031	JMDSEJRHRQNADW-JTQLQIEISA-N	318.399	-0.361	30	50	DBEA	
C#CCN(C(=O)C1=NO[C@H](C2(O)COC2)C1)C1CCN(C)CC1	2325805340	BOOSEDIIUFFECZ-AWEZNQCLSA-N	321.377	-0.551	30	50	DBEA	
COCC#CC(=O)N[C@@H]1CCCC[C@@H]1Cc1nn(C)c(=O)n1C	952888366	QDZYQZONPJVCHE-CHWSQXEVSA-N	320.393	-0.014	30	50	DBEA	
N#Cc1ncn(CC(=O)N2CCN(Cc3ccccn3)CC2)n1	332260633	GCDABEZLNOXGMI-UHFFFAOYSA-N	311.349	-0.111	30	50	DBEA	
CN(CC(N)=O)C[C@H]1CN(C(=O)c2ccc(C#N)cc2)CCO1	276565789	STXJULWRQMJANK-AWEZNQCLSA-N	316.361	-0.184	30	50	DBEA	
CCCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	104829077	SBWGZAXBCCNRTM-NEBZKDRISA-N	321.414	-0.759	30	50	DBEA	
CN1CC(=O)OB(/C=C/I)OC(=O)C1	169794856	DVVPFXIZOZTSBN-NSCUHMNNSA-N	308.868	-0.006	30	50	DBEA	
CCN(CCC#N)C(=O)CN1CCC[C@](O)(Cn2ccnn2)C1	284474841	FAEYPGBPHRYDLZ-OAHLLOKOSA-N	320.397	-0.133	30	50	DBEA	
C=CCn1c(=O)c2c(nc3n(CCO)c(C)cn23)n(C)c1=O	10233417	PHCAAYQKHKZXCS-UHFFFAOYSA-N	303.322	-0.364	30	50	DBEA	
N#Cc1ccncc1N1CCN([C@@]2(C(N)=O)CCOC2)CC1	886096930	SCXFGEQLVUSUJS-HNNXBMFYSA-N	301.350	-0.280	30	50	DBEA	
N/C(=N\OCC(=O)Nc1ccc([N+](=O)[O-])cc1)c1nonc1N	15188073	SKOBKYVYBJVGKY-UHFFFAOYSA-N	321.253	-0.164	30	50	DBEA	
C#CCOc1ccccc1CNS(=O)(=O)[C@H]1COC[C@H]1O	2325819323	AJMFBWLTFSSHKH-OCCSQVGLSA-N	311.359	-0.122	30	50	DBEA	
CNC(=O)[C@@H]1CCCN1C(=O)C/N=C(/O)c1ncccc1O	330480491	NVZGSTUFJGQNSN-VIFPVBQESA-N	306.322	-0.171	30	50	DBEA	
C=CCN1C[C@@]2(C(=O)O)CN(Cc3cnn(C)c3)C[C@H]2C1=O	72457121	VJKBXMHGCWSZBT-WFASDCNBSA-N	304.350	-0.049	30	50	DBEA	
CS(=O)(=O)N1CCO[C@H](CNC(=O)c2cccc(C#N)c2)C1	67774152	BEKBYQYPQXKVOK-CYBMUJFWSA-N	323.374	-0.052	30	50	DBEA	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)O)s1	230323479	ZVSDVFAOGCVRGK-UHFFFAOYSA-N	303.321	-0.901	30	50	DBEA	
C[C@]1(NS(=O)(=O)c2cccnc2C#N)CCS(=O)(=O)C1	235749130	YUZNHESMQBHXMU-NSHDSACASA-N	315.376	-0.191	30	50	DBEA	
CS(=O)(=O)O[C@H]1[C@@H]2[C@@H]3[C@H]4[C@H]1[C@H]1[C@H]2[C@H]3[C@H]1[C@H]4OS(C)(=O)=O	247529887	OICMQCCWZISBGR-GMAXSEQKSA-N	320.388	-0.326	30	50	DBEA	
C#CCNC(=O)[C@@H](NC(=O)NCc1cc(C2CC2)n[nH]1)[C@@H](C)O	426523282	YQRHVZWTJUJCKD-RNCFNFMXSA-N	319.365	-0.415	30	50	DBEA	
CN(C)C(=O)[C@@H]1CC(=O)N(C2CN(c3cc(C#N)cnn3)C2)C1	685940621	DQGIENKOIKSQPS-LLVKDONJSA-N	314.349	-0.526	30	50	DBEA	
CCCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	38377620	SBWGZAXBCCNRTM-MYZSUADSSA-N	321.414	-0.759	30	50	DBEA	in-vitro
COCCC(=O)N1CCN(c2nccnc2C#N)C[C@@H](O)C1	97474938	XCPQYILNXYEIEP-NSHDSACASA-N	305.338	-0.606	30	50	DBEA	
C=CC[C@]1(CO)CCCN(C(=O)c2cn(C)c(=O)[nH]c2=O)C1	91915201	QKTPHSOKXITPQP-HNNXBMFYSA-N	307.350	-0.136	30	50	DBEA	
N#C[C@@H]1CN(C(=O)[C@H]2CCCO2)CCN1C(=O)[C@H]1CCCO1	585125224	KSOSQGIFHSXIQO-JHJVBQTASA-N	307.350	-0.093	30	50	DBEA	
COC(=O)C[C@@H](NC(C)=O)C(=O)N1C[C@H](C)N(CC#N)[C@H](C)C1	585126501	APXRQCPSPBKNRA-NTZNESFSSA-N	324.381	-0.501	30	50	DBEA	
N#Cc1nccnc1N1CCC(N2CCN(CCO)CC2)CC1	670463047	JQEPDIMYJRIXDZ-UHFFFAOYSA-N	316.409	-0.073	30	50	DBEA	
N#Cc1cccc(S(=O)(=O)N2CC[C@@]3(CNC(=O)CO3)C2)c1	1772814373	VOSNYOBREDNNSX-CQSZACIVSA-N	321.358	-0.162	30	50	DBEA	
Cc1cc(C#N)cc(N2CCO[C@H](CN(C)CC(N)=O)C2)n1	366942927	IWWWQWHSDAKROP-CYBMUJFWSA-N	303.366	-0.116	30	50	DBEA	
CNC(=O)C[C@H]1C(=O)NCCN1C(=O)c1cccc(C#N)c1	71315459	QFFBKBHEQMEIDW-LBPRGKRZSA-N	300.318	-0.365	30	50	DBEA	
COCC[C@H](CO)N/C(O)=N/[C@H]1CCCN(S(C)(=O)=O)C1	330755720	YVVHPQGWNLVWJE-WDEREUQCSA-N	323.415	-0.689	30	50	DBEA	
COCCC(=O)N1CCN(c2nccnc2C#N)C[C@H](O)C1	97474937	XCPQYILNXYEIEP-LLVKDONJSA-N	305.338	-0.606	30	50	DBEA	
N#Cc1c(N)n[nH]c1CCCNC(=O)N[C@@H](CN)C(F)(F)F	594538303	ORPQCBBWCDTQEM-QMMMGPOBSA-N	319.291	-0.015	30	50	DBEA	
C=CC[C@]1(CO)CCCN(C(=O)Cc2c[nH]c(=O)n(C)c2=O)C1	91518932	QKAKYYLJCNLHDJ-INIZCTEOSA-N	321.377	-0.207	30	50	DBEA	
C#CCNC(=O)[C@@H](NC(=O)c1cc(C)c(C)n(C)c1=O)[C@@H](C)O	426685490	ZNDKWHWPDFGDQI-YPMHNXCESA-N	319.361	-0.769	30	50	DBEA	
C#CCN(C)CCCNC(=O)c1ccc(S(=O)(=O)NC)nc1	294061636	VBRGMHJYYLIFAH-UHFFFAOYSA-N	324.406	-0.325	30	50	DBEA	
C[C@@H](C#N)NC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	1320904257	GGIYKHVUULPTAF-DTWKUNHWSA-N	312.351	-0.820	30	50	DBEA	
CNS(=O)(=O)c1ccccc1S(=O)(=O)NCCC#N	241371324	MMPNRYKANXEMNM-UHFFFAOYSA-N	303.365	-0.213	30	50	DBEA	
C=CCN1CC[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)C1=O	280911670	FVYXZFLNTJCXPA-SECBINFHSA-N	303.322	-0.607	30	50	DBEA	
COC1(OC)C(=N\O)/C(=N\O)C(OC)(OC)C(=N\O)/C1=N\O	100342039	RLGRWXFXHSKZOR-NJLPBCHISA-N	320.258	-0.701	30	50	DBEA	
C=CCNC(=O)[C@@H](C)N1CCC[C@@H](CNS(N)(=O)=O)C1	229795451	BTOUUXVAZXHTEP-MNOVXSKESA-N	304.416	-0.818	30	50	DBEA	
Cn1c(NC[C@@H]2CCc3nccn3C2)c(C#N)c(=O)n(C)c1=O	275363017	BHMXIZAGGIZUEN-JTQLQIEISA-N	314.349	-0.173	30	50	DBEA	
O/C(=N/CCn1cncn1)N1CCN(c2cnccn2)CC1	328752521	NITBEDZYVIALQF-UHFFFAOYSA-N	302.342	-0.196	30	50	DBEA	
COC(=O)C[C@H](NC(C)=O)C(=O)N1C[C@H](C)N(CC#N)[C@H](C)C1	585126500	APXRQCPSPBKNRA-LOWVWBTDSA-N	324.381	-0.501	30	50	DBEA	
N#Cc1c[nH]c(C(=O)N2CCN(Cc3cn[nH]n3)C[C@@H](O)C2)c1	97797517	KRQRCHAUEVMSFE-GFCCVEGCSA-N	315.337	-0.677	30	50	DBEA	
CN(C(=O)CNc1ccc(C#N)cc1)[C@@H]1CS(=O)(=O)C[C@H]1O	585128271	XNZUNBVHWDNDTP-CHWSQXEVSA-N	323.374	-0.414	30	50	DBEA	
NC(=O)[C@H](CO)NC(=O)C(F)(F)C(F)(F)OC(F)(F)F	1775990689	ZAAJLJHSCSCDMI-REOHCLBHSA-N	316.129	-0.287	30	50	DBEA	
N#C[C@@H]1CNCC12CC(C(=O)NCc1cc(C(N)=O)no1)C2	1875336969	LXBQEBMJAPUAAP-ZYTOWTHASA-N	303.322	-0.471	30	50	DBEA	
C[C@@]1(NS(=O)(=O)c2cccnc2C#N)CCS(=O)(=O)C1	235468503	YUZNHESMQBHXMU-LLVKDONJSA-N	315.376	-0.191	30	50	DBEA	
C[C@H]1CN(/C(O)=N/C[C@H]2COCCO2)CCN1S(C)(=O)=O	329272945	JTZXEZIMEZNMJR-QWRGUYRKSA-N	321.399	-0.719	30	50	DBEA	
CCn1nccc1/C=C/C(=O)c1c(O)n(C)c(=O)n(C)c1=O	585086280	FVKDNXWWMJLDQC-AATRIKPKSA-N	304.306	-0.098	30	50	DBEA	
CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)CC3(C#N)CC3)C2)C1	685942920	TZHDFVBBJBFUOK-SNVBAGLBSA-N	304.350	-0.514	30	50	DBEA	
CN1CC(=O)OB(c2ccncc2Br)OC(=O)C1	170174434	NOHSDOKUBDGUAA-UHFFFAOYSA-N	312.916	-0.429	30	50	DBEA	
C=CCn1c(SCC(=O)OC)nc2c1c(=O)[nH]c(=O)n2C	376210	DOSZZXXXCIGXKM-UHFFFAOYSA-N	310.335	-0.126	30	50	DBEA	
O=C1N=C(O)/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(=O)N1	18996456	YWQWCJYMMQJOLE-UHFFFAOYSA-N	312.263	-0.093	30	50	DBEA	
CC(C)(NS(C)(=O)=O)C(=O)N1CCN(C2CC2)[C@@H](C#N)C1	361198869	AUVQNISQFDAWAE-NSHDSACASA-N	314.411	-0.487	30	50	DBEA	
COCC(=O)N1CC[C@H](NC(=O)c2ccc(C#N)cc2)[C@@H](O)C1	1565514003	IBFRTWGFFUTRJE-KBPBESRZSA-N	317.345	-0.104	30	50	DBEA	
CS(=O)(=O)C1(C(=O)N2CC[C@@H](N/C(O)=N/C3CC3)C2)CC1	329437533	MGMVDDDVTZEIKJ-SNVBAGLBSA-N	315.395	-0.170	30	50	DBEA	
N#Cc1cnn2c(NC3CCN(S(N)(=O)=O)CC3)ccnc12	1875361902	HEWRVOWZTZSIRY-UHFFFAOYSA-N	321.366	-0.319	30	50	DBEA	
CN(C)C(=O)[C@@H]1CC[C@H](C/N=C(/O)N[C@H]2CCCNC2=O)O1	330706603	OYALYORSBWEAKR-VWYCJHECSA-N	312.370	-0.596	30	50	DBEA	
N/C(=N\[N+](=O)[O-])NCCC[C@H](N)C(=O)OCc1ccccc1	19594574	FAJFGLZHUIUNSS-NSHDSACASA-N	309.326	-0.067	30	50	DBEA	
CCCCCCCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	100057990	MHQWMCFSLKPQTC-LPUQOGTASA-N	306.355	-0.310	30	50	DBEA	in-vitro
N/C(=N\[N+](=O)[O-])N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1	16666989	ZCVVQQRFWZYACZ-UHFFFAOYSA-N	322.281	-0.141	30	50	DBEA	
CN(C)S(=O)(=O)C[C@H]1CN(c2cc(C#N)ccn2)C[C@@H]1O	1615733784	QPIHZWPCVXNRPD-NEPJUHHUSA-N	310.379	-0.358	30	50	DBEA	
CNC(=O)[C@H]1CC(=O)N(C2CN(Cc3cccc(C#N)n3)C2)C1	685941097	QTUTYDOYIQPAFY-NSHDSACASA-N	313.361	-0.268	30	50	DBEA	
CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)CC(C)(C)C#N)C2)C1	952848186	CDCJGFODAAFLQR-JTQLQIEISA-N	306.366	-0.268	30	50	DBEA	
O=C1C[C@H](N/C(O)=N/[C@H]2CCCS(=O)(=O)C2)CN1C1CC1	329413590	YOWKBELQRICNSA-UWVGGRQHSA-N	315.395	-0.170	30	50	DBEA	
Cn1cc(CN2CCN([C@@]3(C(N)=O)CCOC3)CC2)cc1C#N	886026728	RDVQUQGWLFAYCW-INIZCTEOSA-N	317.393	-0.341	30	50	DBEA	
N#Cc1ccc(OC[C@H](O)CN2CCC(O)(C(N)=O)CC2)cc1	323393794	LJEZWAXWQPAYCZ-CYBMUJFWSA-N	319.361	-0.390	30	50	DBEA	
N#Cc1c[nH]c(C(=O)N2CCCN([C@H]3COC[C@@H]3O)CC2)c1	426427954	KPJULKYTIMCJPP-KBPBESRZSA-N	304.350	-0.206	30	50	DBEA	
C#CCOCCOCCOCCC(=O)ON1C(=O)CCC1=O	97945851	YDRPXORAOIYIGV-UHFFFAOYSA-N	313.306	-0.333	30	50	DBEA	in-vitro
CC(=O)/N=C(/N/N=C1\C(=O)N(C)c2ccccc21)NC(C)=O	205805461	FCXMQECUNYRDJV-ATVHPVEESA-N	301.306	-0.005	30	50	DBEA	
Cc1ccc(C#N)c(N2C[C@@H](O)[C@H](CS(=O)(=O)N(C)C)C2)n1	1529181414	OEWATJRXJZBYOR-QWHCGFSZSA-N	324.406	-0.050	30	50	DBEA	
COc1ccc([C@H](O)C(=O)N2CC[C@@](C#N)(C(N)=O)C2)cc1	2325876312	QQAVINZYHDQDQD-WFASDCNBSA-N	303.318	-0.044	30	50	DBEA	
Cc1ccc(S(=O)(=O)N=C2NCN(C)CN2)cc1[N+](=O)[O-]	19333191	FLRCHDBEAGLAQO-UHFFFAOYSA-N	313.339	-0.012	30	50	DBEA	
CN(C)C=Nc1nc(O)c2ncn([C@@H]3C[C@@H](O)[C@H](CO)O3)c2n1	254614804	ZXECVVVXPHBGGX-VGMNWLOBSA-N	322.325	-0.606	30	50	DBEA	
COCC(=O)N1CC[C@@H](NC(=O)c2ccc(C#N)cc2)[C@H](O)C1	299774737	IBFRTWGFFUTRJE-ZIAGYGMSSA-N	317.345	-0.104	30	50	DBEA	
CN1CCN([C@H]2COC[C@@H]2NC(=O)c2cc(C#N)c[nH]2)CC1	534648596	FAUHRZDOJOEZBK-KBPBESRZSA-N	303.366	-0.369	30	50	DBEA	
CO[C@@H]1CN(c2ccnc(N(C)C)n2)C[C@@H]1NC(=O)CC#N	1875401806	SKDANDIFCPNNJR-WDEREUQCSA-N	304.354	-0.224	30	50	DBEA	
C=CCN1C[C@@H](C(=O)N2CCN(Cc3nc[nH]n3)CC2)CC1=O	1506421072	DUDWVUJGZURYLD-LBPRGKRZSA-N	318.381	-0.517	30	50	DBEA	
CN1CCC[C@H](N2CC(NC(=O)c3ccc(C#N)n3C)C2)C1=O	1775961970	LHNCAEDDMHRWIY-AWEZNQCLSA-N	315.377	-0.068	30	50	DBEA	
COc1ccc([C@H](O)C(=O)N2CC[C@](C#N)(C(N)=O)C2)cc1	2325876311	QQAVINZYHDQDQD-SWLSCSKDSA-N	303.318	-0.044	30	50	DBEA	
Cc1[nH]c(CN2CCN3C(=O)CN(C)C(=O)[C@H]3C2)cc1C#N	584895786	ZIZKUWVCJMPCGF-CYBMUJFWSA-N	301.350	-0.320	30	50	DBEA	
C[C@](C#N)(NC(=O)CN1CCO[C@@H](Cn2cncn2)C1)C1CC1	229552288	JKTJMCUMENMVGA-UKRRQHHQSA-N	318.381	-0.213	30	50	DBEA	
CCOC(=O)/C(C#N)=N\Nc1cc(C(N)=O)cc(C(N)=O)c1	16663437	HMMQOLQFFYKPBE-ZDLGFXPLSA-N	303.278	-0.261	30	50	DBEA	
CN1CC(=O)OB(c2ccn([C@@H]3CCCCO3)n2)OC(=O)C1	170164632	BOCWDKPADJRCGT-NSHDSACASA-N	307.115	-0.691	30	50	DBEA	
CN(C)S(=O)(=O)C[C@H]1CN(c2ccc(C#N)cn2)C[C@@H]1O	1615733483	GMOPPDGLMONTCY-NEPJUHHUSA-N	310.379	-0.358	30	50	DBEA	
N#Cc1cnn2c(O)cc(CN3C[C@@H]4OCCO[C@@H]4C3)nc12	2325784229	LDTCYVPNJUYZEL-TXEJJXNPSA-N	301.306	-0.094	30	50	DBEA	
CC(C)(O)C#Cc1ccc(C(=O)NCCNS(C)(=O)=O)o1	952982195	VSSUZVKRAWVKHD-UHFFFAOYSA-N	314.363	-0.319	30	50	DBEA	
C#CCCC1(CCC(=O)NCCC(=O)N=c2nnn(C)[nH]2)N=N1	2325900071	JULZGQGWUOUYOC-UHFFFAOYSA-N	318.341	-0.568	30	50	DBEA	
C#CCN(CC=C)C(=O)CCn1nnnc1CN1CCOCC1	19744054	PYDZPJXHTPXEHF-UHFFFAOYSA-N	318.381	-0.457	30	50	DBEA	
C=CCn1c(SC[C@H](O)CO)nc2c1c(=O)[nH]c(=O)n2C	79517	WEWKWEHLJIFTFE-SSDOTTSWSA-N	312.351	-0.945	30	50	DBEA	
CNC(=O)c1noc(CN2CCCn3nc(C#N)cc3C2)n1	670439883	CQRVMSGCMMVUDE-UHFFFAOYSA-N	301.310	-0.097	30	50	DBEA	
CCOC(=O)CO/N=C(/C(=O)NCc1cocn1)c1cc[nH]n1	408514933	AJHQLENPHNJUIK-LDADJPATSA-N	321.293	-0.002	30	50	DBEA	
N#Cc1c[nH]c(C(=O)N2CCN(c3cnccn3)C[C@H](O)C2)c1	97213303	HMAUCEUFVIZSBO-LBPRGKRZSA-N	312.333	0.000	30	50	DBEA	
CS(=O)(=O)N1CCO[C@H](CNC(=O)c2cc(C#N)c[nH]2)C1	426428190	BBRNWBWELHBRCZ-SNVBAGLBSA-N	312.351	-0.723	30	50	DBEA	
CCN1CN(C(=O)C(=O)Nc2cc(C)n(CCC#N)n2)CC1=O	362294131	CNLFYFFLKZRQEJ-UHFFFAOYSA-N	318.337	-0.308	30	50	DBEA	
C=CCN1C[C@@H](C(=O)NC2CCN(CC(=O)O)CC2)CC1=O	952868437	OOJWWARJSJVJIR-NSHDSACASA-N	309.366	-0.314	30	50	DBEA	
Cn1c(=O)c2c(ncn2CC/N=C2\CCCCCN2)n(C)c1=O	5687311	QDNUXYCWZSDOGV-UHFFFAOYSA-N	318.381	-0.004	30	50	DBEA	
C#CCN1CCN(C(=O)CN(C)c2ncnc3nc[nH]c23)CC1	112920808	ADIJIDRWNAWTAP-UHFFFAOYSA-N	313.365	-0.434	30	50	DBEA	
CC(=O)N[C@H]1CO[C@@H]2[C@@H](NC(=O)C3(C#N)CC=CC3)CO[C@H]12	2325865434	CCWFLJKGVZCANP-WUHRBBMRSA-N	305.334	-0.367	30	50	DBEA	
CCC#CCN1CCN(CCOC)[C@@H]2CS(=O)(=O)C[C@@H]21	91707659	SKASPTHJTCRLJP-UONOGXRCSA-N	300.424	-0.171	30	50	DBEA	
CS(=O)(=O)O[C@H]1[C@@H]2[C@@H]3[C@H]4[C@H]1[C@H]1[C@H]2[C@@H]3[C@H]1[C@H]4OS(C)(=O)=O	247529894	OICMQCCWZISBGR-SOIZYFOBSA-N	320.388	-0.326	30	50	DBEA	
Cn1cc(CN2CCN([C@]3(C(N)=O)CCOC3)CC2)cc1C#N	886026729	RDVQUQGWLFAYCW-MRXNPFEDSA-N	317.393	-0.341	30	50	DBEA	
NC(=S)N/N=C1\C(=O)N(CN2CCOCC2)c2ccccc21	19300439	QCIVJOSCYAQURP-VBKFSLOCSA-N	319.390	-0.140	30	50	DBEA	
O=C(O)CN(CC1CC1)C1CC(/N=C(/O)Cn2cnnn2)C1	328636846	OHBBZSCBBKNCEN-UHFFFAOYSA-N	308.342	-0.043	30	50	DBEA	
N#Cc1ccc([C@@H](C(N)=O)N2CCN(C(=O)CO)CC2)cc1	152339617	GEMQKOXODNBLCJ-AWEZNQCLSA-N	302.334	-0.779	30	50	DBEA	
C#CCCC1(CCNC(=O)CNC(=O)Cn2cncn2)N=N1	2325893716	WFKFETCGUWRNGA-UHFFFAOYSA-N	303.326	-0.524	30	50	DBEA	
Cn1c(N[C@@H]2CCC(=O)N[C@@H]2C2CC2)c(C#N)c(=O)n(C)c1=O	367420513	RVXSZCKKEXKISL-ZYHUDNBSSA-N	317.349	-0.575	30	50	DBEA	
C=C(C)Cn1c(N2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C	287528	ZSFDZAKDRGMQPD-UHFFFAOYSA-N	319.365	-0.154	30	50	DBEA	
C[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O	1640314	AHKOXQQXRXTKKD-OIBJUYFYSA-N	316.310	-0.132	30	50	DBEA	
C=CCN1CC[C@H](N(C)S(=O)(=O)c2c(N)noc2C)C1=O	289871034	NRZUKOOIRXMBLK-VIFPVBQESA-N	314.367	-0.027	30	50	DBEA	
CN(C)C(=O)[C@H]1CC(=O)N(C2CN(c3cnc(C#N)cn3)C2)C1	685941011	NRMYTDPDKHNWOS-JTQLQIEISA-N	314.349	-0.526	30	50	DBEA	
CN(C)C(=O)[C@@H]1CC(=O)N(C2CN(c3ccnc(C#N)n3)C2)C1	685941031	OKFIMJDXXHBKLP-SNVBAGLBSA-N	314.349	-0.526	30	50	DBEA	
Cn1c(=O)c2c(nc(Br)n2C/C=N/O)n(C)c1=O	4094920	IUTAZJZBASMBMG-QDEBKDIKSA-N	316.115	-0.344	30	50	DBEA	
COC(=O)O[C@H]1C[C@H]2/C(=N/N)[C@H](OC(=O)OC)C[C@@H]2/C1=N/N	39948012	KOWSWEFIHGLDCV-KCVRNRFMSA-N	314.298	-0.041	30	50	DBEA	
CS(=O)(=O)CC1(NC(=O)CNc2ccc(C#N)cc2)COC1	585125763	DZRHIKNIXWXFAR-UHFFFAOYSA-N	323.374	-0.100	30	50	DBEA	
CN(C)S(=O)(=O)C[C@H]1CN(c2cccc(C#N)n2)C[C@@H]1O	1615737343	KIIZWADCHRPYPA-PWSUYJOCSA-N	310.379	-0.358	30	50	DBEA	
Cc1nc(C(=O)NC[C@]2(CO)COCCN2C)ccc1C#N	1615054905	CGTWYQNLFWWPQB-HNNXBMFYSA-N	304.350	-0.315	30	50	DBEA	
CN1CC(=O)OB(c2cccn2C(=O)OC(C)(C)C)OC(=O)C1	169990039	HASMDYSWFBSATG-UHFFFAOYSA-N	322.126	-0.002	30	50	DBEA	
Cc1no[n+]([O-])c1COc1ccccc1/C=N/n1nnnc1N	448001	JHHLFXZBAWBUTK-MKMNVTDBSA-N	316.281	-0.354	30	50	DBEA	
COC(=O)C[C@H](NC(C)=O)C(=O)N1C[C@@H](C)N(CC#N)[C@H](C)C1	585126502	APXRQCPSPBKNRA-WZRBSPASSA-N	324.381	-0.501	30	50	DBEA	
N#Cc1ccc(S(=O)(=O)NC[C@H](O)C(=O)O)cc1Cl	126079973	LCEPNLNGXPEIIB-VIFPVBQESA-N	304.711	-0.065	30	50	DBEA	
Cn1c(CO)nnc1[C@H]1CCCN(c2nc(=N)c(C#N)c[nH]2)C1	670468947	JUDANLJKAVYVDX-VIFPVBQESA-N	314.353	-0.234	30	50	DBEA	
C[C@H]1CN(S(C)(=O)=O)CCN1C(=O)C#C[C@H]1CCCO1	2325782279	KDRPVIFXYRSMDX-NWDGAFQWSA-N	300.380	-0.339	30	50	DBEA	
C=CC[C@@]1(CO)CCCN(C(=O)Cc2cc(=O)[nH][nH]c2=O)C1	91952177	NPKNSRZEDJBBLC-OAHLLOKOSA-N	307.350	-0.217	30	50	DBEA	
CC(C)(O)C#Cc1ccc(C(=O)N[C@@H](CC(N)=O)C(=O)O)s1	4694286	OEHBSWZJDNRXFR-VIFPVBQESA-N	324.358	-0.071	30	50	DBEA	
COCCOCCOCCOC(=O)ON1C(=O)CCC1=O	104530282	JCUAHGNZBWSEIM-UHFFFAOYSA-N	305.283	-0.117	30	50	DBEA	
C=C(C)Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C	79579	JFRKMBMNJBCXIS-UHFFFAOYSA-N	305.338	-0.164	30	50	DBEA	
CC(C)(O)C#Cc1ccc(C(=O)N[C@H](CC(N)=O)C(=O)O)s1	4694288	OEHBSWZJDNRXFR-SECBINFHSA-N	324.358	-0.071	30	50	DBEA	
C=C(C)Cn1c(SCC(N)=O)nc2c1c(=O)n(C)c(=O)n2C	380572	GMTPEDAZWVBNDP-UHFFFAOYSA-N	323.378	-0.413	30	50	DBEA	
CN1C[C@@H]2CN(S(=O)(=O)c3cccnc3C#N)CCN2C1=O	365945900	NCEDIFZSMBAFPN-SNVBAGLBSA-N	321.362	-0.306	30	50	DBEA	
O=C(Cn1nc2c(cc1=O)CCCC2)ON1C(=O)CCC1=O	885764929	ZBGQVWIOIAYBAJ-UHFFFAOYSA-N	305.290	-0.271	30	50	DBEA	
CS(=O)(=O)O[C@H]1[C@@H]2[C@H]3[C@H]4[C@H]1[C@H]1[C@H]2[C@@H]3[C@H]1[C@H]4OS(C)(=O)=O	247529898	OICMQCCWZISBGR-UZCROJQRSA-N	320.388	-0.326	30	50	DBEA	
C#CC1CCN(C2=CC(=O)N([C@@H]3CCC(=O)NC3=O)C2=O)CC1	2325899979	GWCSEMAWQDYVDY-LLVKDONJSA-N	315.329	-0.611	30	50	DBEA	
CS(=O)(=O)N1CCC[C@@H](/N=C(/O)N2CCN=C(O)C2)C1	328849779	YYWCOVRVHSGKRP-SECBINFHSA-N	304.372	-0.404	30	50	DBEA	
N#C[C@@H]1COCCN1C(=O)Cn1nc2n(c1=O)CCCCC2	377828962	NQZWAEZQUMPXCQ-LLVKDONJSA-N	305.338	-0.478	30	50	DBEA	
C=CCN1CCN(C(=O)c2cc3n(n2)CCN(C)C3=O)CC1	1857668044	LNAYSRIDMQBKJU-UHFFFAOYSA-N	303.366	-0.088	30	50	DBEA	
N#Cc1cn(C2CN(C(=O)N3CCSCC3)C2)c(=O)nc1O	1615058761	QRSXFKBNZFKDFC-UHFFFAOYSA-N	321.362	-0.154	30	50	DBEA	
CN(C)/C=N/c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2n1	11866650	ZXECVVVXPHBGGX-NMSRVTMWSA-N	322.325	-0.606	30	50	DBEA	in-vitro
C#CCCC1(CCNC(=O)Cn2cc(C3(O)COC3)nn2)N=N1	2325893536	CNVUWXXBIQVPDK-UHFFFAOYSA-N	318.337	-0.422	30	50	DBEA	
C=CCn1ncc(CN2CCNC(=O)[C@@H]2CC(=O)NC)c1C	217116095	FHKOCBJQXHVILB-ZDUSSCGKSA-N	305.382	-0.186	30	50	DBEA	
N#Cc1c[nH]c(CN2CCN([C@H]3CCC[C@H]3O)CC2)nc1=N	2325853885	FUKLAERFOHPAHI-QWHCGFSZSA-N	302.382	-0.208	30	50	DBEA	
C[C@@](C#N)(NC(=O)CN1CCO[C@@H](Cn2cncn2)C1)C1CC1	229552278	JKTJMCUMENMVGA-HIFRSBDPSA-N	318.381	-0.213	30	50	DBEA	
C[C@H]1CN(c2c(C#N)c(=O)n(C)c(=O)n2C)C[C@@]2(CCOC2)O1	373685123	LTFMCHASJZGMAU-ZUZCIYMTSA-N	320.349	-0.660	30	50	DBEA	
CN(C)C(=O)[C@H]1CC(=O)N(C2CN(c3ccnc(C#N)n3)C2)C1	685941030	OKFIMJDXXHBKLP-JTQLQIEISA-N	314.349	-0.526	30	50	DBEA	
CN(C)C(=O)[C@@H]1CC(=O)N(C2CN(c3ncncc3C#N)C2)C1	685940702	FSKSVFNITMNSMX-SNVBAGLBSA-N	314.349	-0.526	30	50	DBEA	
CN1CC(=O)OB(c2ccn([C@H]3CCCCO3)n2)OC(=O)C1	170164636	BOCWDKPADJRCGT-LLVKDONJSA-N	307.115	-0.691	30	50	DBEA	
C#CC[C@@H]1CCCN(c2nnnn2CCN2CCNC2=O)C1	952879384	PEYXIJUPTVLVFQ-GFCCVEGCSA-N	303.370	-0.062	30	50	DBEA	
CCC(=O)O/C(C#N)=N\Nc1nc2c([nH]1)c(=O)n(C)c(=O)n2C	9310193	LBURMEJPVLHEHP-SOFYXZRVSA-N	319.281	-0.838	30	50	DBEA	
O=C1C[C@H](N/C(O)=N/[C@@H]2CCCS(=O)(=O)C2)CN1C1CC1	329413591	YOWKBELQRICNSA-ZJUUUORDSA-N	315.395	-0.170	30	50	DBEA	
C=CCOC(=O)N(C)Cc1cn([C@@H]2CN[C@H](C(=O)NC)C2)nn1	67834303	MMPMZVKZWQPOKJ-RYUDHWBXSA-N	322.369	-0.319	30	50	DBEA	
CN(C)S(=O)(=O)N1CCCN(c2cc(C#N)cnn2)CC1	596236818	RNBWIBIWPLDZTP-UHFFFAOYSA-N	310.383	-0.333	30	50	DBEA	
C[C@H](C#N)CN(C)S(=O)(=O)N1CCCN(CCO)CC1	253397709	OOEZJOJRDDVFHM-GFCCVEGCSA-N	304.416	-0.677	30	50	DBEA	
CNC(=O)[C@H]1CCCN1C(=O)C/N=C(/O)c1ncccc1O	330480490	NVZGSTUFJGQNSN-SECBINFHSA-N	306.322	-0.171	30	50	DBEA	
C[C@@H]1CN(c2c(C#N)c(=O)n(C)c(=O)n2C)C[C@@]2(CCOC2)O1	373685122	LTFMCHASJZGMAU-MEBBXXQBSA-N	320.349	-0.660	30	50	DBEA	
C[C@@H](C#N)CN(C)S(=O)(=O)N1CCCN(CCO)CC1	253397712	OOEZJOJRDDVFHM-LBPRGKRZSA-N	304.416	-0.677	30	50	DBEA	
CC/N=C(/O)N1CCN(C(=O)Cn2ccc(O)nc2=O)CC1	330645013	GFOMTQUTHOXEAM-UHFFFAOYSA-N	309.326	-0.973	30	50	DBEA	
C=CCOC(=O)N(C)Cc1cn([C@H]2CN[C@H](C(=O)NC)C2)nn1	67805159	MMPMZVKZWQPOKJ-NEPJUHHUSA-N	322.369	-0.319	30	50	DBEA	
C[C@H]1CN(S(C)(=O)=O)CCN1C(=O)C#C[C@@H]1CCCO1	2325782280	KDRPVIFXYRSMDX-RYUDHWBXSA-N	300.380	-0.339	30	50	DBEA	
N#Cc1cccnc1N1CCC(NC(=O)Cn2ncnn2)CC1	299786859	QFAJHIRBOGNSAK-UHFFFAOYSA-N	312.337	-0.275	30	50	DBEA	
N#Cc1ccc(-c2nnc(CN3C[C@H](O)[C@H](O)[C@H](O)C3)o2)cc1	1875344977	QPPROUXFXBOGQV-DABQJJPHSA-N	316.317	-0.493	30	50	DBEA	
Cn1c(CO)nnc1[C@@H]1CCCN(c2nc(=N)c(C#N)c[nH]2)C1	670468946	JUDANLJKAVYVDX-SECBINFHSA-N	314.353	-0.234	30	50	DBEA	
CCOC(=O)CO/N=C(/C(=O)Nn1ccnn1)c1cc[nH]n1	585087737	MIERFZFGOOALQC-MHWRWJLKSA-N	307.270	-0.945	30	50	DBEA	
C=CCNC(=O)[C@H](C)N[C@@H]1CCN(S(C)(=O)=O)C[C@H]1C	239591434	BBJVIEMJENDNFU-GRYCIOLGSA-N	303.428	-0.063	30	50	DBEA	
C=CCN(Cc1nc(C(=O)NC)no1)[C@H]1CCS(=O)(=O)C1	1506410354	KNUZPULQKCRALG-VIFPVBQESA-N	314.367	-0.396	30	50	DBEA	
N#Cc1ccncc1N1CCN([C@]2(C(N)=O)CCOC2)CC1	886096933	SCXFGEQLVUSUJS-OAHLLOKOSA-N	301.350	-0.280	30	50	DBEA	
N#Cc1ccccc1OC[C@H](O)CN1CCC[C@](O)(C(N)=O)C1	323536183	OLKKWVZPVCOVIK-CZUORRHYSA-N	319.361	-0.390	30	50	DBEA	
COCCN1CC[C@@H](/N=C(/O)N2CCS(=O)(=O)CC2)C1	329556022	DVYNAOFNLHZYCE-LLVKDONJSA-N	305.400	-0.649	30	50	DBEA	
C=CCN1C[C@H](C)N(C(=O)CN2C(=O)CN(C)C2=O)C[C@@H]1C	1615750846	PUJLFDMWIJZFLH-RYUDHWBXSA-N	308.382	-0.012	30	50	DBEA	
O=C(CCOCCOCCOCCO)ON1C(=O)CCC1=O	110715715	KQGZCLFKXYOVGS-UHFFFAOYSA-N	319.310	-0.974	30	50	DBEA	
Cn1c(N[C@H]2CCC(=O)N[C@@H]2C2CC2)c(C#N)c(=O)n(C)c1=O	367420510	RVXSZCKKEXKISL-CMPLNLGQSA-N	317.349	-0.575	30	50	DBEA	
N#Cc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cn1	165549300	DAXRNVRSCVSBAR-SECBINFHSA-N	301.349	-0.581	30	50	DBEA	
CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)CC3(C#N)CC3)C2)C1	685942919	TZHDFVBBJBFUOK-JTQLQIEISA-N	304.350	-0.514	30	50	DBEA	
N#Cc1c[nH]c(CN2CCN([C@@H]3CCC[C@H]3O)CC2)nc1=N	2325853883	FUKLAERFOHPAHI-CHWSQXEVSA-N	302.382	-0.208	30	50	DBEA	
O=S1(=O)CC[C@H](NC(=S)N[C@@H]2CC[S@@+](=O)(O)C2)C1	334158941	FRUHOZMWZSUYGY-SFYZADRCSA-P	313.446	-0.618	30	50	DBEA	
C=CCn1c(N2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C	390655	NTZASSPKHIUIRP-UHFFFAOYSA-N	305.338	-0.544	30	50	DBEA	
C[C@H]1CN(c2c(C#N)c(=O)n(C)c(=O)n2C)C[C@]2(CCOC2)O1	373685121	LTFMCHASJZGMAU-BONVTDFDSA-N	320.349	-0.660	30	50	DBEA	
Cc1ccc(C#N)c(N2C[C@H](CS(=O)(=O)N(C)C)[C@@H](O)C2)n1	1615733441	OEWATJRXJZBYOR-OLZOCXBDSA-N	324.406	-0.050	30	50	DBEA	
C#CC[C@H]1CCCN(c2nnnn2CCN2CCNC2=O)C1	952879386	PEYXIJUPTVLVFQ-LBPRGKRZSA-N	303.370	-0.062	30	50	DBEA	
Cc1nc(C(=O)NC[C@@]2(CO)COCCN2C)ccc1C#N	1615054907	CGTWYQNLFWWPQB-OAHLLOKOSA-N	304.350	-0.315	30	50	DBEA	
OCC#Cc1ccc(CN2C[C@H](O)[C@@H](N3CCOCC3)C2)s1	19300217	BMRZOSLKEYAYJF-HOTGVXAUSA-N	322.430	-0.031	30	50	DBEA	
CC1(C)NC(=O)N(CC(=O)N2CCN(C3CC3)[C@@H](C#N)C2)C1=O	376513939	WEMSQXKGHQZJBL-NSHDSACASA-N	319.365	-0.484	30	50	DBEA	
Cn1c(N[C@H]2CCC(=O)N[C@H]2C2CC2)c(C#N)c(=O)n(C)c1=O	367420511	RVXSZCKKEXKISL-JQWIXIFHSA-N	317.349	-0.575	30	50	DBEA	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCCC[C@@H]2C(=O)O)C1=O	262693447	WPNZBZZQHHAWSF-SECBINFHSA-N	323.305	-0.571	30	50	DBEA	
CN(C)S(=O)(=O)C[C@@H]1CN(c2nccnc2C#N)C[C@@H]1O	1529112506	MECKDHSABPCRSP-ONGXEEELSA-N	311.367	-0.963	30	50	DBEA	
C=CCN1C[C@@]2(C(=O)O)CN(C(=O)CCOCC)C[C@H]2C1=O	72427058	DTCVRMNZYGQQCQ-XHDPSFHLSA-N	310.350	-0.029	30	50	DBEA	
C=CCN1CCC[C@@H]1C(=O)N1CCc2c(nc(N)[nH]c2=O)C1	72150715	WBHTXBLSRMOWFV-GFCCVEGCSA-N	303.366	-0.113	30	50	DBEA	
COC(=O)[C@H](CO)NS(=O)(=O)Cc1ccc(F)cc1C#N	240407452	FMGNRUJJQRJMEJ-NSHDSACASA-N	316.310	-0.349	30	50	DBEA	
CN(C)S(=O)(=O)C[C@@H]1CN(c2ncccc2C#N)C[C@@H]1O	1529144014	BZICQBBCWIHDDB-RYUDHWBXSA-N	310.379	-0.358	30	50	DBEA	
CC(C)(O)C#Cc1ccccc1C(=O)N[C@H](CC(N)=O)C(=O)O	4196126	UCTVHXMLHZLBKB-GFCCVEGCSA-N	318.329	-0.133	30	50	DBEA	
CNS(=O)(=O)CCNC(=O)c1ccc(C#CC(C)(C)O)o1	952974016	YGFRABFKDRHAON-UHFFFAOYSA-N	314.363	-0.319	30	50	DBEA	
C=CCNC(=O)[C@@H](C)N1CCC(N2CCN(CCO)CC2)CC1	1529100016	MGTODCUFQMHIST-OAHLLOKOSA-N	324.469	-0.249	30	50	DBEA	
O=S(=O)(N=C1NCN(CCCO)CN1)c1ccc(F)cc1	30874988	ZCSCLWUNQZZYIN-UHFFFAOYSA-N	316.358	-0.337	30	50	DBEA	
C[C@H](O)CN1CCN(/C(O)=N/[C@H](C)Cn2cncn2)C[C@@H]1C	330696374	DPSMQXKRYUTAFJ-AGIUHOORSA-N	310.402	-0.033	30	50	DBEA	
C[C@@]1(C2CCN(c3ncc(C#N)c(N)n3)CC2)NC(=O)NC1=O	67742284	WNFIBYZARJYMTB-AWEZNQCLSA-N	315.337	-0.255	30	50	DBEA	
C=CCO[C@H]1CCN(c2ncnc3c2ncn3C[C@H](O)CO)C1	2325815176	IAIFTQSHHKREDG-RYUDHWBXSA-N	319.365	-0.039	30	50	DBEA	
C[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O	1640315	AHKOXQQXRXTKKD-GMSGAONNSA-N	316.310	-0.132	30	50	DBEA	
CN(CCC#N)C(=O)CCN1CCC[C@@](O)(Cn2ccnn2)C1	284574379	NLCBOIXGXSBAOR-HNNXBMFYSA-N	320.397	-0.133	30	50	DBEA	
CC1(CCC(=O)ON2C(=O)C[C@H](S(=O)(=O)O)C2=O)N=N1	257373207	QNXNKDMKGUEUOL-YFKPBYRVSA-N	305.268	-0.578	30	50	DBEA	
CN(C)C(=O)CN1CC[C@H](Nc2ncccc2C#N)[C@@H](O)C1	1565506675	TXHNXANESCPBAA-STQMWFEESA-N	303.366	-0.111	30	50	DBEA	
CN(C)S(=O)(=O)N=C1C=CC(=NS(=O)(=O)N(C)C)C=C1	434497	VTYZMMKDGKNWCJ-UHFFFAOYSA-N	320.396	-0.393	30	50	DBEA	
CC1(C)COCCN1CC/N=C(/O)N1CCS(=O)(=O)CC1	329582894	LNWUXZLOGKONSH-UHFFFAOYSA-N	319.427	-0.258	30	50	DBEA	
CC(C)(NS(C)(=O)=O)C(=O)N1CCN(C2CC2)[C@H](C#N)C1	361198868	AUVQNISQFDAWAE-LLVKDONJSA-N	314.411	-0.487	30	50	DBEA	
N#Cc1ccccc1NC(=O)CCN1C[C@H](O)C[C@H]1C(N)=O	596622050	UJTQTYUBVDRUTH-YPMHNXCESA-N	302.334	-0.193	30	50	DBEA	
CNC(=O)C[C@]1(O)CCCN(CCC(=O)N(C)CCC#N)C1	591646182	JLYVTNRONVNPNO-OAHLLOKOSA-N	310.398	-0.288	30	50	DBEA	
Cn1cc(C#N)cc1C(=O)N1CCn2nc([C@@H](O)CO)cc2C1	217042884	OQMCWKYBJFDKLZ-AWEZNQCLSA-N	315.333	-0.225	30	50	DBEA	
Cn1c(N[C@@H]2CCN3CCCC[C@@H]23)c(C#N)c(=O)n(C)c1=O	229399219	IIRQVOYTXNPKFJ-NEPJUHHUSA-N	303.366	-0.006	30	50	DBEA	
COCC#CC(=O)NC[C@H]1C[C@@H](OC)CN1c1ccncn1	952886673	FEIFFNBXHQGCDT-CHWSQXEVSA-N	304.350	-0.164	30	50	DBEA	
N#Cc1ccccc1OC[C@@H](O)CN1CCC[C@@](O)(C(N)=O)C1	323536181	OLKKWVZPVCOVIK-BBRMVZONSA-N	319.361	-0.390	30	50	DBEA	
COCC(=O)N1CCN(/C(O)=N/C[C@@H]2COCCO2)CC1	328809594	MERQTVCJBGXMEU-LLVKDONJSA-N	301.343	-0.894	30	50	DBEA	
Cn1cc(C#N)cc1C(=O)N1CCn2nc([C@H](O)CO)cc2C1	217042921	OQMCWKYBJFDKLZ-CQSZACIVSA-N	315.333	-0.225	30	50	DBEA	
N#Cc1cc(F)c(S(=O)(=O)NCC[C@H](O)C(=O)O)c(F)c1	274908241	JUQIEFQHUPUZGE-VIFPVBQESA-N	320.273	-0.050	30	50	DBEA	
CN(CCC#N)C(=O)CCN1CCC[C@](O)(Cn2ccnn2)C1	284574382	NLCBOIXGXSBAOR-OAHLLOKOSA-N	320.397	-0.133	30	50	DBEA	
COC(=O)O[C@@H]1C[C@@H]2/C(=N/N)[C@H](OC(=O)OC)C[C@@H]2/C1=N/N	257346709	KOWSWEFIHGLDCV-ICJPMNABSA-N	314.298	-0.041	30	50	DBEA	
CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)CC(C)(C)C#N)C2)C1	952848189	CDCJGFODAAFLQR-SNVBAGLBSA-N	306.366	-0.268	30	50	DBEA	
COC(=O)C[C@H](NC(C)=O)C(=O)N1C[C@H](C)N(CC#N)[C@@H](C)C1	585126499	APXRQCPSPBKNRA-GVXVVHGQSA-N	324.381	-0.501	30	50	DBEA	
COCc1cc(N=C(O)N2CCN(C(=O)[C@H](C)O)CC2)ncn1	330653219	LEDOXEKZEMYTTP-JTQLQIEISA-N	323.353	-0.307	30	50	DBEA	
COC(=O)O[C@H]1C[C@@H]2/C(=N/N)[C@H](OC(=O)OC)C[C@@H]2/C1=N/N	102266351	KOWSWEFIHGLDCV-UISVAKJGSA-N	314.298	-0.041	30	50	DBEA	
CNC(=O)[C@@H]1CC(=O)N(C2CN(Cc3cccc(C#N)n3)C2)C1	685941096	QTUTYDOYIQPAFY-LLVKDONJSA-N	313.361	-0.268	30	50	DBEA	
CN(CCC#N)C(=O)CCN1C[C@@H](O)[C@H](Oc2cnn(C)c2)C1	599506285	FQACIJZLBYYNIL-ZIAGYGMSSA-N	321.381	-0.394	30	50	DBEA	
O=C(C[n+]1cc(O)on1)N1CCN(c2ccccc2)C(=O)C1	19789868	CNBIDWCQXYYVSS-UHFFFAOYSA-O	303.298	-0.457	30	50	DBEA	
CN1CCN(CC(=O)N2CCCn3nc(C#N)cc3C2)C1=O	426479664	GPQYCAUNCYBPFT-UHFFFAOYSA-N	302.338	-0.146	30	50	DBEA	
C=CCn1c(SC[C@@H](O)CO)nc2c1c(=O)[nH]c(=O)n2C	79520	WEWKWEHLJIFTFE-ZETCQYMHSA-N	312.351	-0.945	30	50	DBEA	
CC1(C)O[C@H](COS(C)(=O)=O)[C@@H](COS(C)(=O)=O)O1	1690267	LIIWJXAZDNSJSP-HTQZYQBOSA-N	318.369	-0.541	30	50	DBEA	
CCC/N=C(/O)NC(=O)CN1CCO[C@@H](CNC(C)=O)C1	330828324	POTUCILDAUTNEC-NSHDSACASA-N	300.359	-0.737	30	50	DBEA	
CN(CC#N)S(=O)(=O)CCCCS(=O)(=O)N1CCCC1	253423044	CZUKVWQFHHRELQ-UHFFFAOYSA-N	323.440	-0.023	30	50	DBEA	
CCS(=O)(=O)N1CCN(/C(O)=N/CC2(C)COC2)CC1	329308409	ZSQBDJCKZMRWIV-UHFFFAOYSA-N	305.400	-0.096	30	50	DBEA	
CN(C)c1nccc(C/N=C(/O)N2C[C@H]3[C@@H](C2)OCCN3C)n1	329738461	UGPPUAVOHMTSKS-QWHCGFSZSA-N	320.397	-0.029	30	50	DBEA	
CC(C)CO[C@@H](C)C(=O)NCCn1cc(C#N)c(O)nc1=O	585130944	GTJSDSOADJLAFK-JTQLQIEISA-N	308.338	-0.002	30	50	DBEA	
C[C@H](C#N)NC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	1615541375	GGIYKHVUULPTAF-RKDXNWHRSA-N	312.351	-0.820	30	50	DBEA	
N#C[C@H]1CN(C(=O)[C@H]2CCCO2)CCN1C(=O)[C@H]1CCCO1	585125226	KSOSQGIFHSXIQO-YNEHKIRRSA-N	307.350	-0.093	30	50	DBEA	
N#Cc1c[nH]c(C(=O)N2CCN(Cc3cn[nH]n3)C[C@H](O)C2)c1	97797516	KRQRCHAUEVMSFE-LBPRGKRZSA-N	315.337	-0.677	30	50	DBEA	
C=CCn1c(CN)nnc1SCc1nc(C(=O)NC)no1	426359398	CETHLEDJJMYLBS-UHFFFAOYSA-N	309.355	-0.042	30	50	DBEA	
C=CCN(CC=C)C(=O)Cn1nnnc1CN1CCOCC1	20914363	YTZDLDPALFWCSM-UHFFFAOYSA-N	306.370	-0.294	30	50	DBEA	
CN(CC#N)S(=O)(=O)CCCS(=O)(=O)N1CCCC1	253423157	RYNHWKCFRAAXTA-UHFFFAOYSA-N	309.413	-0.413	30	50	DBEA	
Cn1c(NC[C@@H]2CCn3ccnc3C2)c(C#N)c(=O)n(C)c1=O	373049909	SGZUBHUKHAPIOM-SNVBAGLBSA-N	314.349	-0.173	30	50	DBEA	
Cc1ccc(C#N)c(N2CCO[C@H](CN(C)CC(N)=O)C2)n1	253397824	BKFXMUQYGRRWQE-CYBMUJFWSA-N	303.366	-0.116	30	50	DBEA	
C=CCN1C[C@H](C(=O)N2CCN(Cc3nc[nH]n3)CC2)CC1=O	1506421068	DUDWVUJGZURYLD-GFCCVEGCSA-N	318.381	-0.517	30	50	DBEA	
C=CCNC(=O)NC(=O)[C@H](C)N1CCC[C@@](O)(CC(N)=O)C1	591645974	UJQYNPOTIIPUGC-IINYFYTJSA-N	312.370	-0.911	30	50	DBEA	
C[C@H](C#N)NC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	1615541374	GGIYKHVUULPTAF-BDAKNGLRSA-N	312.351	-0.820	30	50	DBEA	
CNC(=O)[C@H]1CN(CC(=O)NCc2cccc(C#N)c2)CCO1	368060125	LZMWEMULXQJYJY-CQSZACIVSA-N	316.361	-0.379	30	50	DBEA	
C/N=C(/NC)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1	750543415	WCZYKJCVXGGLPE-UHFFFAOYSA-N	303.366	-0.447	30	50	DBEA	
N#Cc1cc2n(n1)CCCN(C(=O)c1n[nH]c(-n3cnnc3)n1)C2	2100483656	GWWWQXMYVBXGGU-UHFFFAOYSA-N	324.308	-0.500	30	50	DBEA	
C=C(C)Cn1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C	20512792	VECGUXLCPRBYQK-UHFFFAOYSA-N	319.365	-0.168	30	50	DBEA	
N#Cc1c[nH]c(N2CCCN(C(=O)[C@H]3CCOC3)CC2)nc1=N	1772806989	NJDOIPOMWAGIQJ-NSHDSACASA-N	316.365	-0.164	30	50	DBEA	
C=CCN(CC=C)C(=O)CN1CCN[C@H]2CS(=O)(=O)C[C@H]21	65375802	OEQOJXWDRFTCHR-QWHCGFSZSA-N	313.423	-0.742	30	50	DBEA	
N#Cc1c(N)n[nH]c1CCCNC(=O)N[C@H](CN)C(F)(F)F	594538298	ORPQCBBWCDTQEM-MRVPVSSYSA-N	319.291	-0.015	30	50	DBEA	
CS(=O)(=O)c1ccc(NCC#CCO)c(S(C)(=O)=O)c1	225813964	ZHCQLOOMKMJGMG-UHFFFAOYSA-N	317.388	-0.099	30	50	DBEA	
CO[C@@H]1CCCCN(CC(=O)N2CCN(CC#N)CC2)C1=O	888076392	FJNOREABSHANRB-CYBMUJFWSA-N	308.382	-0.318	30	50	DBEA	
C=CCn1cc(CN2CCN[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)n1	208496012	IPDRYKGEXXYQDE-KGLIPLIRSA-N	310.423	-0.052	30	50	DBEA	
CNC(=O)[C@@H]1CC(=O)N(C2CN(C(=O)C3(C#N)CCC3)C2)C1	685942067	KSXHZXVXAMBMFV-SNVBAGLBSA-N	304.350	-0.514	30	50	DBEA	
Cn1nnc(C/N=C(/O)N2CCC[C@@H](CN3CCOCC3)C2)n1	328685732	XRCNBQKTRFFXMN-LBPRGKRZSA-N	323.401	-0.332	30	50	DBEA	
N#Cc1c[nH]c(CN2CCN([C@@H]3CCC[C@@H]3O)CC2)nc1=N	2325853884	FUKLAERFOHPAHI-OLZOCXBDSA-N	302.382	-0.208	30	50	DBEA	
C=CCN1C[C@H](C(=O)NC2CCN(CC(=O)O)CC2)CC1=O	952868436	OOJWWARJSJVJIR-LLVKDONJSA-N	309.366	-0.314	30	50	DBEA	
C=CCS(=O)(=O)N1C[C@@H]2C(=O)N(CC)C[C@]2(C(=O)O)C1	215092659	PQWATGAKTLCLGQ-SKDRFNHKSA-N	302.352	-0.633	30	50	DBEA	
N#Cc1c[nH]c(CN2CCN([C@H]3CCC[C@@H]3O)CC2)nc1=N	2325853886	FUKLAERFOHPAHI-STQMWFEESA-N	302.382	-0.208	30	50	DBEA	
N#Cc1ccc(OC[C@@H](O)CN2CCC(O)(C(N)=O)CC2)cc1	323393795	LJEZWAXWQPAYCZ-ZDUSSCGKSA-N	319.361	-0.390	30	50	DBEA	
N#Cc1ccccc1OC[C@H](O)CNCCN1C(=O)CNC1=O	600726902	NHRIKHLSOHQVLU-GFCCVEGCSA-N	318.333	-0.561	30	50	DBEA	
C#CCCC1(CCC(=O)NCc2nnc3n2CCNC3=O)N=N1	2325886453	ZGHIBVGFZJNKGP-UHFFFAOYSA-N	315.337	-0.007	30	50	DBEA	
C#CCN(C(=O)C1=NO[C@@H](C2(O)COC2)C1)C1CCN(C)CC1	2325805341	BOOSEDIIUFFECZ-CQSZACIVSA-N	321.377	-0.551	30	50	DBEA	
N#Cc1nccnc1N1CCN(C(=O)c2cnc[nH]2)C[C@H](O)C1	97492434	XROWKEITXSLRCX-SNVBAGLBSA-N	313.321	-0.605	30	50	DBEA	
COCC[C@H](CO)N/C(O)=N/[C@@H]1CCCN(S(C)(=O)=O)C1	330755719	YVVHPQGWNLVWJE-GHMZBOCLSA-N	323.415	-0.689	30	50	DBEA	
Cc1[nH]c(CN2CCN3C(=O)CN(C)C(=O)[C@@H]3C2)cc1C#N	584895787	ZIZKUWVCJMPCGF-ZDUSSCGKSA-N	301.350	-0.320	30	50	DBEA	
Cn1c(N2CCN3CCCC[C@H]3C2)c(C#N)c(=O)n(C)c1=O	242263464	XZLAUKWDZJGXRJ-NSHDSACASA-N	303.366	-0.370	30	50	DBEA	
N#Cc1ccc(CN2CCN(C(CO)CO)C[C@@H](O)C2)cc1	217521703	RLAKIPMJVUYSDP-INIZCTEOSA-N	305.378	-0.610	30	50	DBEA	
C=C(C)Cn1c(N2CCNCC2)nc2c1c(=O)[nH]c(=O)n2C	266847	SCCJMBCXUAFVEL-UHFFFAOYSA-N	304.354	-0.591	30	50	DBEA	
O=C1NC(=O)C(=NNc2nonc2-c2ccccc2)C(=O)N1	5004682	PXVOPMHSZVPHCF-UHFFFAOYSA-N	300.234	-0.130	30	50	DBEA	
Cc1no[n+]([O-])c1COc1ccc(/C=N/n2nnnc2N)cc1	448019	TYUBJLWGEXUZJJ-MKMNVTDBSA-N	316.281	-0.354	30	50	DBEA	
C[C@@H]1CN(c2c(C#N)c(=O)n(C)c(=O)n2C)C[C@]2(CCOC2)O1	373685120	LTFMCHASJZGMAU-BMIGLBTASA-N	320.349	-0.660	30	50	DBEA	
CN1CC(=O)OB(c2cncc(Br)c2)OC(=O)C1	170160645	FOQMNVIOCZKEGI-UHFFFAOYSA-N	312.916	-0.429	30	50	DBEA	
CN(C)C(=O)[C@@H]1CC(=O)N(C2CN(c3cnc(C#N)cn3)C2)C1	685941012	NRMYTDPDKHNWOS-SNVBAGLBSA-N	314.349	-0.526	30	50	DBEA	
COC(=O)O[C@@H]1C[C@H]2/C(=N/N)[C@H](OC(=O)OC)C[C@@H]2/C1=N/N	39948013	KOWSWEFIHGLDCV-QIMSYJEKSA-N	314.298	-0.041	30	50	DBEA	
CN1C(=O)[C@H]2CC3(CC[C@H]2C1=O)[C@H](C#N)C(=O)NC(=O)[C@H]3C#N	245247580	WKZHUGWMKVENMP-UTINFBMNSA-N	314.301	-0.676	30	50	DBEA	
COCC(=O)N1CCN(/C(O)=N/C[C@H]2COCCO2)CC1	328809596	MERQTVCJBGXMEU-NSHDSACASA-N	301.343	-0.894	30	50	DBEA	
CC(C)[C@@](C)(C#N)NC(=O)Cn1nnc2c(cnn2C)c1=O	331311770	VFRLCMJGHUBZGV-CYBMUJFWSA-N	303.326	-0.421	30	50	DBEA	
C#CCCC1(CCNC(=O)C2CN(c3nnnn3C)C2)N=N1	2325893588	HCOBVXJJVMLTCX-UHFFFAOYSA-N	302.342	-0.272	30	50	DBEA	
C[C@@]1(O)CCOC2(CCN(c3nc(=N)c(C#N)c[nH]3)CC2)[C@H]1O	1704327870	IVXCQBPDYQGVOY-GXTWGEPZSA-N	319.365	-0.368	30	50	DBEA	
C#CCN(CC=C)C(=O)Cn1nnnc1CN1CCOCC1	23542531	ZCILTTZRFURZCW-UHFFFAOYSA-N	304.354	-0.847	30	50	DBEA	
C=CCCCS(=O)(=O)N(C)CC(=O)N1CCN(C)CC1	874433560	MINVCNUWGYAYDM-UHFFFAOYSA-N	303.428	-0.012	30	50	DBEA	
N#CC1(C(=O)N2CC[C@@H](O)[C@@]3(CCCNC3=O)C2)CCOCC1	1857670811	CRYVLKRIEWSSJJ-MLGOLLRUSA-N	321.377	-0.204	30	50	DBEA	
C#CCNC(=O)[C@@H](NC(=O)NCc1nc(C)cs1)[C@@H](C)O	426628750	KUDKJPKYARCXLU-KOLCDFICSA-N	310.379	-0.250	30	50	DBEA	
CN1C[C@H]2CN(S(=O)(=O)c3cccnc3C#N)CCN2C1=O	365945898	NCEDIFZSMBAFPN-JTQLQIEISA-N	321.362	-0.306	30	50	DBEA	
C[C@@H](C#N)NC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	1320904258	GGIYKHVUULPTAF-IUCAKERBSA-N	312.351	-0.820	30	50	DBEA	
C#CCNC(=O)CN1CCCN(C(=O)[C@H]2CCCCO2)CC1	157726191	VRVFBFXDNFEOLI-CQSZACIVSA-N	307.394	-0.161	30	50	DBEA	
C=CCn1c(=O)n(CC=C)c(=O)n(Cc2ccccn2)c1=O	120155356	VBXSEPXXQDDLKH-UHFFFAOYSA-N	300.318	-0.013	30	50	DBEA	
CS(=O)(=O)N1CCO[C@@H](CNC(=O)c2cccc(C#N)c2)C1	67774153	BEKBYQYPQXKVOK-ZDUSSCGKSA-N	323.374	-0.052	30	50	DBEA	
CCOC(=O)[C@H](C(N)=O)[C@@]1(O)OC(c2ccccc2)=CC1=O	290275	LKVHAVKWZLZWEC-WFASDCNBSA-N	305.286	-0.020	30	50	DBEA	
CS(=O)(=O)N[C@@H]1[C@H]2OCC[C@H]2[C@H]1NC(=O)c1cc(C#N)c[nH]1	1565530215	MXECVRTVHVNKNM-IELRGYKMSA-N	324.362	-0.679	30	50	DBEA	
Nn1cnnc1N/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	38167830	XBMSFWTXGAGVRF-QDEBKDIKSA-N	308.214	-0.040	30	50	DBEA	
CN1CC(=O)OB(c2ccc(C(F)(F)F)cn2)OC(=O)C1	169794866	QFNWEZKEFLNTHZ-UHFFFAOYSA-N	302.017	-0.173	30	50	DBEA	
N#Cc1cccc(S(=O)(=O)N2CC[C@]3(CNC(=O)CO3)C2)c1	1772814372	VOSNYOBREDNNSX-AWEZNQCLSA-N	321.358	-0.162	30	50	DBEA	
C=CCN1C[C@@H]2CN(C(=O)C(C)(C)NC(C)=O)C[C@]2(C(=O)O)C1	91269904	XDRZVVTZMYWHKD-MLGOLLRUSA-N	323.393	-0.068	30	50	DBEA	
C=CC[C@@]1(CO)CCCN(C(=O)c2cn(C)c(=O)[nH]c2=O)C1	91915200	QKTPHSOKXITPQP-OAHLLOKOSA-N	307.350	-0.136	30	50	DBEA	
CCCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	169497114	SBWGZAXBCCNRTM-JURCDPSOSA-N	321.414	-0.759	30	50	DBEA	
O=S1(=O)CCCN1CC/N=C(/O)N1C[C@H]2COC[C@@H](C1)O2	328669771	FLBHGODBIYIEKL-PHIMTYICSA-N	319.383	-0.965	30	50	DBEA	
C#CCOc1ccccc1CNS(=O)(=O)[C@@H]1COC[C@H]1O	914113699	AJMFBWLTFSSHKH-TZMCWYRMSA-N	311.359	-0.122	30	50	DBEA	
N#Cc1c[nH]c(N2CCC3(CC2)CC(=O)NC(=O)C3)nc1=N	826799195	IQLINQUWEDOMPL-UHFFFAOYSA-N	300.322	-0.216	30	50	DBEA	
C#CCNC(=O)[C@@H](NC(=O)c1ccc(C)n(CC)c1=O)[C@@H](C)O	426407696	SUBOWKGHDGUIFW-YPMHNXCESA-N	319.361	-0.595	30	50	DBEA	
C#CCNC(=O)[C@@H](NC(=O)c1c(Cl)c(C)nn1C)[C@@H](C)O	426571428	HBZOYKLDRYXQOS-SCZZXKLOSA-N	312.757	-0.389	30	50	DBEA	
C[C@@H]1CN(/C(O)=N/CCN2CCOCC2)CCS(=O)(=O)C1	330302365	OIOOUSWFXQWQLX-GFCCVEGCSA-N	319.427	-0.401	30	50	DBEA	
CO[C@H]1C[C@@H](CN(C)C(=O)CNc2ccc(C#N)cn2)N(C)C1	348704760	QOXVXMMWZKOUGS-KBPBESRZSA-N	317.393	0.543	30	50	DBEA	
CC(C)(O)C#Cc1ccccc1C(=O)N[C@@H](CC(N)=O)C(=O)O	4196125	UCTVHXMLHZLBKB-LBPRGKRZSA-N	318.329	-0.133	30	50	DBEA	
CN(C)C(=O)[C@H]1CC(=O)N(C2CN(c3nccnc3C#N)C2)C1	685940611	DNGYKBZQJNJLCB-JTQLQIEISA-N	314.349	-0.526	30	50	DBEA	
C#CCOc1ccccc1CNS(=O)(=O)[C@@H]1COC[C@@H]1O	2325819321	AJMFBWLTFSSHKH-GXTWGEPZSA-N	311.359	-0.122	30	50	DBEA	
CS(=O)(=O)O[C@@H]1[C@H](OCc2ccccc2)OC[C@@H](O)[C@H]1O	25664009	BSDBWPMHEYDILF-FVCCEPFGSA-N	318.347	-0.374	30	50	DBEA	
CCN(CCC#N)C(=O)CN1CCC[C@@](O)(CC(=O)NC)C1	591645474	JLSVLASWUBOYNA-OAHLLOKOSA-N	310.398	-0.288	30	50	DBEA	
C=CCNC(=O)NC(=O)[C@@H](C)N1CCC[C@](O)(CC(N)=O)C1	591645976	UJQYNPOTIIPUGC-YGRLFVJLSA-N	312.370	-0.911	30	50	DBEA	
N#Cc1ccc(O[C@H]2COCC[C@@H]2NC(=O)CNC(N)=O)cc1	1565516013	APBRRWDQOAHBEP-STQMWFEESA-N	318.333	-0.121	30	50	DBEA	
C[C@H]1CN(/C(O)=N/CCN2CCOCC2)CCS(=O)(=O)C1	330302366	OIOOUSWFXQWQLX-LBPRGKRZSA-N	319.427	-0.401	30	50	DBEA	
N#C[C@H]1CNCC12CC(C(=O)NCc1cc(C(N)=O)no1)C2	1875336968	LXBQEBMJAPUAAP-PUUHTONNSA-N	303.322	-0.471	30	50	DBEA	
CN1CC(=O)OB(c2cc(C(F)(F)F)ccn2)OC(=O)C1	169794867	GRZPEBZZPSWBTG-UHFFFAOYSA-N	302.017	-0.173	30	50	DBEA	
CN(CC(=N)O)C[C@@H]1CN(/C(O)=N/CCn2cccn2)CCO1	328626304	DZZAFGBBKHSFHE-GFCCVEGCSA-N	324.385	-0.035	30	50	DBEA	
COCCC(=O)N1CCN(c2ccc(C#N)cn2)C[C@H](O)C1	97618908	XOIXYWDKVGCWPF-ZDUSSCGKSA-N	304.350	-0.001	30	50	DBEA	
NS(=O)(=O)N1CCN(Cc2ccc(C#CCO)s2)CC1	215819793	XTSGFYCQZUCUIH-UHFFFAOYSA-N	315.420	-0.587	30	50	DBEA	
N#Cc1ccccc1OC[C@@H](O)CN1CCC[C@](O)(C(N)=O)C1	323536184	OLKKWVZPVCOVIK-XJKSGUPXSA-N	319.361	-0.390	30	50	DBEA	
C[C@]1(C2CCN(c3ncc(C#N)c(N)n3)CC2)NC(=O)NC1=O	67742285	WNFIBYZARJYMTB-CQSZACIVSA-N	315.337	-0.255	30	50	DBEA	
CC/N=C(/O)N1CCN(C(=O)N2CCS(=O)(=O)CC2)CC1	330318303	CGDIECFNBWWMPZ-UHFFFAOYSA-N	318.399	-0.612	30	50	DBEA	
CN(C)[C@H]1CCN(CC(=O)N2CCn3nc(C#N)cc3C2)C1	244601877	DTHZDMYJLNSDLV-ZDUSSCGKSA-N	302.382	-0.267	30	50	DBEA	
C[C@@H](C#N)CN(C)S(=O)(=O)NCc1nc(N(C)C)no1	225711601	GXWOVXMXWOUXTR-QMMMGPOBSA-N	302.360	-0.439	30	50	DBEA	
COCc1cc(N=C(O)N2CCN(C(=O)[C@@H](C)O)CC2)ncn1	330653220	LEDOXEKZEMYTTP-SNVBAGLBSA-N	323.353	-0.307	30	50	DBEA	
CN(C)S(=O)(=O)n1cc(B2OC(C)(C)C(C)(C)O2)cn1	204470543	HFNXCZQCNZNGDW-UHFFFAOYSA-N	301.177	-0.163	30	50	DBEA	
C#CCNC(=O)CN1CCCN(C(=O)[C@@H]2CCCCO2)CC1	157726019	VRVFBFXDNFEOLI-AWEZNQCLSA-N	307.394	-0.161	30	50	DBEA	
C#CCOCCOCCOCCOCCOCCOCCN	575408824	USTJDUXGVRIRRT-UHFFFAOYSA-N	319.398	-0.322	30	50	DBEA	in-vitro
COCCN1CC[C@H](/N=C(/O)N2CCS(=O)(=O)CC2)C1	329556023	DVYNAOFNLHZYCE-NSHDSACASA-N	305.400	-0.649	30	50	DBEA	
C=C(C)Cn1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C	189490	HUURWUGFTCSRPQ-UHFFFAOYSA-N	318.381	-0.249	30	50	DBEA	
O=S(=O)(N=C1NCN(CCO)CN1)c1ccc(F)cc1	30874934	UXLGCWUSRDZVTC-UHFFFAOYSA-N	302.331	-0.728	30	50	DBEA	
N#Cc1nc[nH]c1NC(=O)CN1CCN(c2ncccn2)CC1	1176974511	XXDPIYKASCMNPN-UHFFFAOYSA-N	312.337	-0.168	30	50	DBEA	
CCOC(=O)[C@H](C(N)=O)[C@]1(O)OC(c2ccccc2)=CC1=O	290272	LKVHAVKWZLZWEC-SWLSCSKDSA-N	305.286	-0.020	30	50	DBEA	
CN1CC(=O)OB(c2cccc(C(F)(F)F)n2)OC(=O)C1	169794868	VHHWEBVAIAIRER-UHFFFAOYSA-N	302.017	-0.173	30	50	DBEA	
CNC(=O)[C@@H]1C[C@H](N)CN1S(=O)(=O)c1ccc(C#N)cc1	67908648	IIUKAGNZGVYCCA-JQWIXIFHSA-N	308.363	-0.605	30	50	DBEA	
CCCCCCCC(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	248290074	SBWGZAXBCCNRTM-NZBPQXDJSA-N	321.414	-0.759	30	50	DBEA	
N#CCOc1nc(N2CCOCC2)nc(N2CCOCC2)n1	3151928	ZDWKNJMIIQMADI-UHFFFAOYSA-N	306.326	-0.553	30	50	DBEA	
C=CCNC(=O)CCN1C[C@@H](c2c[nH]nn2)[C@@H](CC(=O)O)C1	299776918	FILXCUINFYHVTI-WDEREUQCSA-N	307.354	-0.013	30	50	DBEA	
C=CCNC(=O)[C@H](C)N1CCC(N2CCN(CCO)CC2)CC1	1529100015	MGTODCUFQMHIST-HNNXBMFYSA-N	324.469	-0.249	30	50	DBEA	
CN1CC(=O)OB(c2ccc(Br)cn2)OC(=O)C1	169794861	RSJASKKCIPMBEE-UHFFFAOYSA-N	312.916	-0.429	30	50	DBEA	
CNC(=O)[C@@H]1CC(=O)N(C2CN(c3ncc(C#N)cc3F)C2)C1	685940464	BCXQUWVYVNMXIN-SNVBAGLBSA-N	317.324	-0.125	30	50	DBEA	
CNC(=O)[C@H]1CN(C(=O)COc2ccc(C#N)cc2)CCO1	374771029	IWCUPIQFIPQMER-CYBMUJFWSA-N	303.318	-0.090	30	50	DBEA	
CNC(=O)[C@@H]1CN(CC(=O)NCc2cccc(C#N)c2)CCO1	368060123	LZMWEMULXQJYJY-AWEZNQCLSA-N	316.361	-0.379	30	50	DBEA	
CS(=O)(=O)CCN1CCN(C(=O)c2cc(C#N)c[nH]2)CC1	215844363	XCLMAGZJIAPMRQ-UHFFFAOYSA-N	310.379	-0.311	30	50	DBEA	
CS(=O)(=O)N[C@@H]1[C@@H](NC(=O)c2cc(C#N)c[nH]2)[C@H]2CCO[C@H]21	223700560	MXECVRTVHVNKNM-SASUGWTJSA-N	324.362	-0.679	30	50	DBEA	
CNC(=O)C[C@@]1(O)CCCN(CCC(=O)N(C)CCC#N)C1	591646181	JLYVTNRONVNPNO-HNNXBMFYSA-N	310.398	-0.288	30	50	DBEA	
C=CCN(CC=C)S(=O)(=O)N1CCN(S(C)(=O)=O)CC1	331135474	RUSGNOYZSKTVSZ-UHFFFAOYSA-N	323.440	-0.518	30	50	DBEA	
CC1(CCC(=O)ON2C(=O)C[C@@H](S(=O)(=O)O)C2=O)N=N1	257373206	QNXNKDMKGUEUOL-RXMQYKEDSA-N	305.268	-0.578	30	50	DBEA	
C#CCNC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	298217483	OXQHAUALQWFKPD-UHFFFAOYSA-N	321.358	-0.830	30	50	DBEA	
C=CCN1C[C@@H](C(=O)NCCN(C)S(C)(=O)=O)CC1=O	952961141	OFHCGEGHRVGXMT-JTQLQIEISA-N	303.384	-0.972	30	50	DBEA	
CN(CC(N)=O)C[C@@H]1CN(C(=O)c2ccc(C#N)cc2)CCO1	276565790	STXJULWRQMJANK-CQSZACIVSA-N	316.361	-0.184	30	50	DBEA	
C#CCNC(=O)[C@@H](NC(=O)c1ccc(CN(C)C)cc1)[C@@H](C)O	426505592	ALOURNJFUPFZSN-DOMZBBRYSA-N	317.389	-0.023	30	50	DBEA	
CCN(CCC#N)C(=O)CN1CCC[C@@](O)(Cn2ccnn2)C1	284474838	FAEYPGBPHRYDLZ-HNNXBMFYSA-N	320.397	-0.133	30	50	DBEA	
C=CCN1C[C@H](C(=O)NCCN(C)S(C)(=O)=O)CC1=O	952961142	OFHCGEGHRVGXMT-SNVBAGLBSA-N	303.384	-0.972	30	50	DBEA	
Cn1c(N[C@@H]2CCC(=O)N[C@H]2C2CC2)c(C#N)c(=O)n(C)c1=O	367420512	RVXSZCKKEXKISL-PWSUYJOCSA-N	317.349	-0.575	30	50	DBEA	
N#Cc1ccc(S(=O)(=O)NCCN2CCNCC2)c(F)c1	237715910	GYJMWCYFOZLRLG-UHFFFAOYSA-N	312.370	-0.119	30	50	DBEA	
CCOC(=O)C(=O)N1CCN(C(=O)c2[nH]ncc2C#N)CC1	1775987407	RWRJUQILHLHKIX-UHFFFAOYSA-N	305.294	-0.871	30	50	DBEA	
C=CCS(=O)(=O)N1C[C@H]2C(=O)N(CC)C[C@@]2(C(=O)O)C1	72419211	PQWATGAKTLCLGQ-JOYOIKCWSA-N	302.352	-0.633	30	50	DBEA	
C#CCCC1(CCNC(=O)Cn2ncn3nccc3c2=O)N=N1	2325886830	KYDGSTAJGUBJOU-UHFFFAOYSA-N	313.321	-0.027	30	50	DBEA	
CN1CC(=O)OB(c2occc2Br)OC(=O)C1	170165122	MPQMJRLYIKQZHI-UHFFFAOYSA-N	301.889	-0.231	30	50	DBEA	
N#Cc1ccccc1C(=O)N[C@@H]1COCC[C@@H]1OCC(N)=O	218407716	VZCBWQNNGCOFCU-OLZOCXBDSA-N	303.318	-0.053	30	50	DBEA	
N#Cc1ccccc1OC[C@@H](O)CNCCN1C(=O)CNC1=O	600726903	NHRIKHLSOHQVLU-LBPRGKRZSA-N	318.333	-0.561	30	50	DBEA	
C[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O	1640313	AHKOXQQXRXTKKD-XCBNKYQSSA-N	316.310	-0.132	30	50	DBEA	in-vitro
C=CCNC(=O)NC(=O)[C@H](C)N1CCC[C@](O)(CC(N)=O)C1	591645973	UJQYNPOTIIPUGC-HZMBPMFUSA-N	312.370	-0.911	30	50	DBEA	
N/C(=N\OCC(=O)Nc1cccc([N+](=O)[O-])c1)c1nonc1N	6974936	XXLVKDHAJJQCFZ-UHFFFAOYSA-N	321.253	-0.164	30	50	DBEA	
C=CCOC[C@H](O)Cn1c(NC)nc2c1c(=O)n(C)c(=O)n2C	170624223	YPPNSQAJFUNKBW-SECBINFHSA-N	323.353	-0.961	30	50	DBEA	
Cc1cc(C#N)cc(N2CCO[C@@H](CN(C)CC(N)=O)C2)n1	366942928	IWWWQWHSDAKROP-ZDUSSCGKSA-N	303.366	-0.116	30	50	DBEA	
Cc1ccc(C#N)c(N2CCO[C@@H](CN(C)CC(N)=O)C2)n1	253397827	BKFXMUQYGRRWQE-ZDUSSCGKSA-N	303.366	-0.116	30	50	DBEA	
N#Cc1ccc(CN2CCN(C(CO)CO)C[C@H](O)C2)cc1	97657348	RLAKIPMJVUYSDP-MRXNPFEDSA-N	305.378	-0.610	30	50	DBEA	
N#C[C@H]1COCCN1C(=O)Cn1nc2n(c1=O)CCCCC2	377828963	NQZWAEZQUMPXCQ-NSHDSACASA-N	305.338	-0.478	30	50	DBEA	
CNC(=O)[C@H]1CC(=O)N(C2CN(C(=O)C#CC(C)(C)C)C2)C1	685941173	ABKMZILSJULORJ-NSHDSACASA-N	305.378	-0.159	30	50	DBEA	
CN(C)[C@@H]1CCN(CC(=O)N2CCn3nc(C#N)cc3C2)C1	244601876	DTHZDMYJLNSDLV-CYBMUJFWSA-N	302.382	-0.267	30	50	DBEA	
CC1(C)NC(=O)N(CC(=O)N2CCN(C3CC3)[C@H](C#N)C2)C1=O	376513937	WEMSQXKGHQZJBL-LLVKDONJSA-N	319.365	-0.484	30	50	DBEA	
C[C@@H]1CN(S(C)(=O)=O)CCN1C(=O)C#C[C@H]1CCCO1	2325782281	KDRPVIFXYRSMDX-VXGBXAGGSA-N	300.380	-0.339	30	50	DBEA	
C=CCN1CCC[C@H]1C(=O)N1CCc2c(nc(N)[nH]c2=O)C1	72150716	WBHTXBLSRMOWFV-LBPRGKRZSA-N	303.366	-0.113	30	50	DBEA	
C=CCNC(=O)[C@H](C)N1CCC[C@@H](CNS(N)(=O)=O)C1	229795458	BTOUUXVAZXHTEP-QWRGUYRKSA-N	304.416	-0.818	30	50	DBEA	
CS(=O)(=O)N1CC(C(=O)NCC#C[C@@H]2CCCCO2)C1	891107970	WMDQKVHJCXWBHW-LBPRGKRZSA-N	300.380	-0.434	30	50	DBEA	
N#Cc1cccc(S(=O)(=O)N2C[C@H]3COC[C@@H](C2)C(=O)N3)c1	1875242804	CKABWQUJMSOTCE-NEPJUHHUSA-N	321.358	-0.306	30	50	DBEA	
N#Cc1c[nH]c(N2CCCN(C(=O)[C@@H]3CCOC3)CC2)nc1=N	1772806988	NJDOIPOMWAGIQJ-LLVKDONJSA-N	316.365	-0.164	30	50	DBEA	
C[C@@H]1CN(S(C)(=O)=O)CCN1C(=O)C#C[C@@H]1CCCO1	2325782278	KDRPVIFXYRSMDX-NEPJUHHUSA-N	300.380	-0.339	30	50	DBEA	
C=CC[C@]1(CO)CCCN(C(=O)Cc2cc(=O)[nH][nH]c2=O)C1	91952175	NPKNSRZEDJBBLC-HNNXBMFYSA-N	307.350	-0.217	30	50	DBEA	
CN1CC(=O)OB(c2ccc(Br)nc2)OC(=O)C1	170161690	QBUYZMWVRAWVGN-UHFFFAOYSA-N	312.916	-0.429	30	50	DBEA	
CCC#CCN1CCN(CC(=O)O)[C@@H]2CS(=O)(=O)C[C@@H]21	77378761	UZWFBFMJAGRLMV-NWDGAFQWSA-N	300.380	-0.732	30	50	DBEA	
COC(=O)C(CC#CCC(C(=O)OC)C(=O)OC)C(=O)OC	3053595	YFGUTNURPYBTRR-UHFFFAOYSA-N	314.290	-0.306	30	50	DBEA	
C=CC[C@@]1(CO)CCCN(C(=O)Cc2c[nH]c(=O)n(C)c2=O)C1	91518931	QKAKYYLJCNLHDJ-MRXNPFEDSA-N	321.377	-0.207	30	50	DBEA	
C=CCOC[C@@H](O)Cn1c(NC)nc2c1c(=O)n(C)c(=O)n2C	170624222	YPPNSQAJFUNKBW-VIFPVBQESA-N	323.353	-0.961	30	50	DBEA	
N#Cc1ccccc1OC[C@H](O)CN1CCC[C@@](O)(C(N)=O)C1	323536182	OLKKWVZPVCOVIK-CJNGLKHVSA-N	319.361	-0.390	30	50	DBEA	
C#CCNC(=O)N1CCN(c2ccccc2S(N)(=O)=O)CC1	170604060	BRCWIPSPLPQJJP-UHFFFAOYSA-N	322.390	-0.201	30	50	DBEA	
C[C@H]1CN(/C(O)=N/Cc2ncn(C)n2)CCN1S(C)(=O)=O	329225490	GIKKMAZNEOLMNG-VIFPVBQESA-N	316.387	-0.805	30	50	DBEA	
CN(C)C(=O)CN1CCCN(c2nc(=N)c(C#N)c[nH]2)CC1	670474327	BRZJCWBYFPMODE-UHFFFAOYSA-N	303.370	-0.639	30	50	DBEA	
CN(C)C(=O)[C@H]1CC(=O)N(C2CN(c3cc(C#N)cnn3)C2)C1	685940624	DQGIENKOIKSQPS-NSHDSACASA-N	314.349	-0.526	30	50	DBEA	
CCOC(=O)[C@@H](C(N)=O)[C@@]1(O)OC(c2ccccc2)=CC1=O	290274	LKVHAVKWZLZWEC-DOMZBBRYSA-N	305.286	-0.020	30	50	DBEA	
CN(CC(=N)O)C[C@H]1CN(/C(O)=N/CCn2cccn2)CCO1	328626310	DZZAFGBBKHSFHE-LBPRGKRZSA-N	324.385	-0.035	30	50	DBEA	
CCC#CCN1CCN(CCC(=O)O)[C@@H]2CS(=O)(=O)C[C@@H]21	91847606	MNRCPVYTDSZABH-QWHCGFSZSA-N	314.407	-0.342	30	50	DBEA	
CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1Nc1nccnc1C#N	1704315376	BEOCRBARQTVVMX-ONGXEEELSA-N	311.367	-0.333	30	50	DBEA	
C=CCN1C[C@@H](C)N(C(=O)CN2C(=O)CN(C)C2=O)C[C@H]1C	952961150	PUJLFDMWIJZFLH-VXGBXAGGSA-N	308.382	-0.012	30	50	DBEA	
C#CCOCCOCCOCCOCCOCCOCCO	83254091	USWWECGLRVWCRJ-UHFFFAOYSA-N	320.382	-0.289	30	50	DBEA	
C=CCNC(=O)CCN1C[C@@H](c2cn(C)nn2)[C@@H](CC(=O)O)C1	299794571	KTCUENMJZFAXJP-NWDGAFQWSA-N	321.381	-0.003	30	50	DBEA	
CCN(CCC#N)C(=O)CN1CCC[C@](O)(CC(=O)NC)C1	591645473	JLSVLASWUBOYNA-HNNXBMFYSA-N	310.398	-0.288	30	50	DBEA	
Cn1c(NC[C@H]2CCc3nccn3C2)c(C#N)c(=O)n(C)c1=O	275363018	BHMXIZAGGIZUEN-SNVBAGLBSA-N	314.349	-0.173	30	50	DBEA	
CN(C)S(=O)(=O)C[C@@H]1CN(c2cc(C#N)ccn2)C[C@H]1O	1529178838	QPIHZWPCVXNRPD-NWDGAFQWSA-N	310.379	-0.358	30	50	DBEA	
C=CCn1c(SCC(N)=O)nc2c1c(=O)n(C)c(=O)n2C	287494	DRXMMVLAGKLXIP-UHFFFAOYSA-N	309.351	-0.803	30	50	DBEA	
C[C@H](C#N)CN(C)S(=O)(=O)NCc1nc(N(C)C)no1	225711573	GXWOVXMXWOUXTR-MRVPVSSYSA-N	302.360	-0.439	30	50	DBEA	
C=CCN(Cc1nc(C(=O)NC)no1)[C@@H]1CCS(=O)(=O)C1	1506410339	KNUZPULQKCRALG-SECBINFHSA-N	314.367	-0.396	30	50	DBEA	
C=CCN1C[C@H](C(=O)N2CCN(CCN(C)C)CC2)CC1=O	820474730	ASIFHLCDKNTPSC-CQSZACIVSA-N	308.426	-0.273	30	50	DBEA	
CN1CCC[C@@H](N2CC(NC(=O)c3ccc(C#N)n3C)C2)C1=O	1775961971	LHNCAEDDMHRWIY-CQSZACIVSA-N	315.377	-0.068	30	50	DBEA