smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC1(C)O[C@@H]2O[C@H]([C@H](O)CC#N)[C@H](O)[C@@H]2O1	5500091	GIGAVICPRJKAOT-DMAGGPPCSA-N	229.232	-0.502	30	50	BBEA	
CNC(=S)N[C@@H]1CC[S@@+](=O)(O)C1	409415315	AKOPHCSVDKGEAO-RXMQYKEDSA-P	209.316	-0.175	30	50	BBEA	
NOC(=O)[C@H]1C2CCC(CC2)[C@H]1C(N)=O	401628	KPWQPUDDKXATES-CRYROECRSA-N	212.249	-0.059	30	50	BBEA	
C/C(=N\O)C(=O)NCCCN1CCOCC1	13425429	YONSNRDYMWILAU-FMIVXFBMSA-N	229.280	-0.325	30	50	BBEA	
C=CCCC(=O)N1CCN(C(=O)C(=O)O)CC1	396762424	JJXSKMYNVUWSEV-UHFFFAOYSA-N	240.259	-0.292	30	50	BBEA	
C#CCN1CCN(Cc2nc[nH]n2)CC1	851870519	GXFDWBOGLNBWQT-UHFFFAOYSA-N	205.265	-0.445	30	50	BBEA	
N#CC(=c1ccc(=C(C#N)[N+](=O)[O-])cc1)[N+](=O)[O-]	135939451	NBSMFCCZPTWVOG-UHFFFAOYSA-N	244.166	-0.496	30	50	BBEA	
C=CCNC(=O)CN1CC[C@@H](C(=O)NC)C1	1506415456	YHVAOGAAMJDJON-SECBINFHSA-N	225.292	-0.644	30	50	BBEA	
Nn1cnnc1N/N=C/c1ccc(O)cc1O	5511759	RSSORKJDMONSSX-NYYWCZLTSA-N	234.219	-0.151	30	50	BBEA	
CC(=O)ON[C@@H](Cc1cnc[nH]1)C(=O)O	25628715	UZPURUBLTOVTLR-ZETCQYMHSA-N	213.193	-0.527	30	50	BBEA	
O=C(O)CN1C(=O)CS/C1=N\n1cnnc1	1398911	ZBHPLZHLBZHZAS-YFHOEESVSA-N	241.232	-0.943	30	50	BBEA	
CN1C(=O)C(/C(N)=N/O)=C(N)C12CCCC2	20268398	PNRJYQYPAUETRO-UHFFFAOYSA-N	224.264	-0.270	30	50	BBEA	in-vitro
CC1(C)OB(c2c[nH]nc2C(N)=O)OC1(C)C	170006933	CQESCLZYTIMFPF-UHFFFAOYSA-N	237.068	-0.192	30	50	BBEA	
C[C@H](C/N=C(/N)N(C)C)N1CCOC[C@H]1C	252515059	GNQZLFXAPGOHIC-NXEZZACHSA-N	228.340	-0.028	30	50	BBEA	
CN(C)C(n1n[n+]([O-])c2ncccc21)=[N+](C)C	33940556	PDKXJKWLFFZPPF-UHFFFAOYSA-N	235.271	-0.898	30	50	BBEA	in-vitro
C#CCOC(=O)NCCCC[C@@H](N)C(=O)O	114738032	KRFMMSZGIQEBIJ-MRVPVSSYSA-N	228.248	-0.072	30	50	BBEA	
COC[C@H](O)[C@H](OC)[C@H](OC)[C@H](C=O)OC	257355089	LMWNQPUYOLOJQP-AATLWQCWSA-N	236.264	-0.762	30	50	BBEA	
N#Cc1c[nH]c(C(=O)N[C@@H]2CCOC[C@H]2O)c1	223339951	GWLCUXNULBAULZ-PSASIEDQSA-N	235.243	-0.234	30	50	BBEA	
C=C1CC(C(=O)N2CCN(c3nn[nH]n3)CC2)C1	2325804465	QWGZGYNTOIOGNC-UHFFFAOYSA-N	248.290	-0.186	30	50	BBEA	
C=CCOC[C@@H](O)CN1CCN(CCO)CC1	20725571	ZWRWSPZPKIVFPF-LBPRGKRZSA-N	244.335	-0.840	30	50	BBEA	
Nc1nccnc1/C(O)=N/C[C@]1(O)CCOC1	330438114	BSWBDNLHODAHGA-SNVBAGLBSA-N	238.247	-0.485	30	50	BBEA	
CN(C)NC(=S)N[C@H]1CC[S@@+](=O)(O)C1	334159483	DJTAXFOQOPEWFV-LURJTMIESA-P	238.358	-0.328	30	50	BBEA	
C=CCn1c(=O)n(CC)c(=O)c2nc(O)[nH]c21	100853860	VKDAOHOHPAEINP-UHFFFAOYSA-N	236.231	-0.202	30	50	BBEA	
N/C(=N\CCCn1ccnn1)N1CCOCC1	181492126	AZXBXQFNYOHBCQ-UHFFFAOYSA-N	238.295	-0.685	30	50	BBEA	
C=CCNC(=O)C1CCN(S(C)(=O)=O)CC1	2128304	BSGBLMDTZCITSX-UHFFFAOYSA-N	246.332	-0.040	30	50	BBEA	
N#Cc1ccc(C(=O)NCCn2ccnn2)cn1	611796451	NIPJSOIHQRGMSJ-UHFFFAOYSA-N	242.242	-0.025	30	50	BBEA	
C#CC(=O)N(CC=C)[C@@H]1CCS(=O)(=O)C1	1775988397	WBLQNPLKCFAWNQ-SECBINFHSA-N	227.285	-0.179	30	50	BBEA	
C#C[C@H](CO)NC(=O)Nc1ccc(C2CC2)nn1	585120158	WBFHXXPSTUMWLP-SECBINFHSA-N	246.270	0.470	30	50	BBEA	
C[C@@H]1CN(CC#N)C[C@H]1C(=O)N1CCOCC1	408473606	CJDXCLLMYITTHN-GHMZBOCLSA-N	237.303	-0.063	30	50	BBEA	
CC#CC(=O)N[C@@H]1CC(=O)N(c2cnn(C)c2)C1	1775988730	DNISLQXPZOCOAG-SECBINFHSA-N	246.270	-0.335	30	50	BBEA	
CNC(=NCCCOCCOC)NC	253415528	RYKACROXNBGSDE-UHFFFAOYSA-N	203.286	-0.166	30	50	BBEA	
CC#CC(=O)NC[C@@H]1CCCCN1CCO	1628170707	UFLVDLKHJPWPLM-NSHDSACASA-N	224.304	-0.027	30	50	BBEA	
CC#CC(=O)NC[C@@H]1CC[C@H](C(=O)N(C)C)O1	764646587	DDWFJJUWMXLVPI-VHSXEESVSA-N	238.287	-0.238	30	50	BBEA	
CC#CC(=O)NCCN1CC2(COC2)C1	1179756783	WEQDNULDDMKDCK-UHFFFAOYSA-N	208.261	-0.542	30	50	BBEA	
CN1C[C@@H](O)CN/C1=N/C[C@H]1C[C@H](O)C1	1776004737	WCPYQPDZRYQJMJ-CIUDSAMLSA-N	213.281	-0.991	30	50	BBEA	
C=C[C@H](O)C(=O)N1CCNC(=O)[C@H]1CC(C)C	408522008	BNYXMHKFPJRLBW-ZJUUUORDSA-N	240.303	-0.094	30	50	BBEA	
O/C(=N/Cc1nnnn1CC1CC1)c1cnn[nH]1	329976169	YLJXRIFCMAEZSO-UHFFFAOYSA-N	248.250	-0.294	30	50	BBEA	
CN(C)CCCNCCCNC(=O)/C=N\O	13118478	DDHXMDITSNVXAI-LCYFTJDESA-N	230.312	-0.506	30	50	BBEA	
CC1(C)CC(=O)C(=CNCC(N)=O)C(=O)C1	100522904	DLFBUOPGYFKZSY-UHFFFAOYSA-N	224.260	-0.097	30	50	BBEA	
CC#CCN1C(=O)N[C@](C)(COC)C1=O	180625136	SSSAVZFIEGWKLD-SNVBAGLBSA-N	210.233	-0.033	30	50	BBEA	
NC(=O)c1ccccc1B1OCCCO1	169956148	XMXZCXTYFXMVBO-UHFFFAOYSA-N	205.022	-0.082	30	50	BBEA	
CC#CC(=O)NC[C@H]1CC[C@H](C(=O)N(C)C)O1	764646584	DDWFJJUWMXLVPI-NXEZZACHSA-N	238.287	-0.238	30	50	BBEA	
CO[C@H](C)CS(=O)(=O)N(C)CC#N	240900734	ITMQETVHGYPJEC-SSDOTTSWSA-N	206.267	-0.194	30	50	BBEA	
CS(=O)(=O)CCCOS(C)(=O)=O	38435585	BZQGPGKJLOOSFU-UHFFFAOYSA-N	216.280	-0.603	30	50	BBEA	in-vitro
C#CCOCCOCCOCCOCCON	165528881	BGPKKFCCGOYRRN-UHFFFAOYSA-N	247.291	-0.424	30	50	BBEA	
C[C@@H](C/N=C(\N)N(C)C)N1CCOC[C@@H]1C	170653848	GNQZLFXAPGOHIC-UWVGGRQHSA-N	228.340	-0.028	30	50	BBEA	
Cc1ccc(S(=O)(=O)N=C(N)N)cc1	3276773	YMXFYAAVYBVOKE-UHFFFAOYSA-N	213.262	-0.043	30	50	BBEA	
C[C@@H](CCOS(C)(=O)=O)S(C)(=O)=O	45069834	ONGLKJHHJOQJPH-LURJTMIESA-N	230.307	-0.214	30	50	BBEA	
C=C1O[C@@H](n2cc(C)c(N)nc2=O)C[C@H]1O	224576435	DUAKOBBQWLIWNO-HTQZYQBOSA-N	223.232	-0.073	30	50	BBEA	
CSCCNC(=O)[C@@]1(C#N)CCNC1	591592143	NDZCVTHCUDPUSF-SECBINFHSA-N	213.306	-0.031	30	50	BBEA	
C=CCNC(=O)N1C[C@@H]2CNC[C@]2(C(=O)O)C1	63834066	PRCICGWSNHUSKN-KWQFWETISA-N	239.275	-0.512	30	50	BBEA	
C=CC[C@@H]1NC(=O)C[C@H]2COCCN2C1=O	1875311111	NHHGJAXSWVPWQU-IUCAKERBSA-N	224.260	-0.322	30	50	BBEA	
C=CCn1c(=O)c2c(ncn2C)n(C)c1=O	349954	BTFHIKZOEZREBX-UHFFFAOYSA-N	220.232	-0.380	30	50	BBEA	in-vivo
CCO/N=C(\c1nonc1N)N1CCOCC1	2897334	YFDMPNJRGROZGJ-UKTHLTGXSA-N	241.251	-0.318	30	50	BBEA	
CN(C)C(n1[nH][n+](=O)c2ccccc21)=[N+](C)C	231583242	YLGAPBZZDDTDJE-UHFFFAOYSA-N	235.291	-0.078	30	50	BBEA	in-vitro
CN(CC(C)(CO)CO)c1nccnc1C#N	269278323	KDJDAZQZHVOXRI-UHFFFAOYSA-N	236.275	-0.225	30	50	BBEA	
C[C@@H](C(=O)O)C(=O)Nc1n[nH]cc1C#N	579109698	GBWNYDRHSNDRJB-SCSAIBSYSA-N	208.177	-0.059	30	50	BBEA	
C=CCS(=O)(=O)NC(=O)[C@H]1COCCO1	408269056	HQPZHJDMJYRAFO-SSDOTTSWSA-N	235.261	-0.966	30	50	BBEA	
O=C(O)CCCC(=O)ON1C(=O)CCC1=O	112978269	NWAGXLBTAPTCPR-UHFFFAOYSA-N	229.188	-0.152	30	50	BBEA	
C[C@@]1(C#N)CCCN(C(=O)COCC(N)=O)C1	670450950	HQLOERGFCGYAEQ-NSHDSACASA-N	239.275	-0.359	30	50	BBEA	
CC#CC(=O)N1CCN(C[C@H](C)O)[C@@H](C)C1	277614372	IBYYVZLRYJITQS-QWRGUYRKSA-N	224.304	-0.077	30	50	BBEA	
CCN(CC)C(=O)c1ccc[n+](CC(N)=O)c1	5715044	REHSBMRTEJVSEX-UHFFFAOYSA-O	236.295	-0.059	30	50	BBEA	
Nc1nonc1/C(=N\O)NC(=O)C(F)(F)F	6320732	WGGWHJAYJXAJMS-UHFFFAOYSA-N	239.113	-0.534	30	50	BBEA	
CN/C(C[N+](=O)[O-])=N\CC(OC)OC	3118898	OTAQBQLLSLNFGL-UHFFFAOYSA-N	205.214	-0.500	30	50	BBEA	
C#CCOc1nc(OCC#C)nc(OCC#C)n1	4831865	DRFJNVUYUQQIDX-UHFFFAOYSA-N	243.222	-0.092	30	50	BBEA	biogenic
C#CCOCCOCCOCCOCCNC	258831001	JHXPKKWHNGLMCM-UHFFFAOYSA-N	245.319	-0.095	30	50	BBEA	
C#CCOCC(=O)ON1C(=O)CCC1=O	689705485	LWHYEJZRFPVDLO-UHFFFAOYSA-N	211.173	-0.757	30	50	BBEA	
O=C1/C(=N\O)CC2(C/C1=N/O)OCCO2	100498802	PLZNRVCKVZYUKY-OZDSWYPASA-N	214.177	-0.247	30	50	BBEA	
C(COC[C@H]1CO1)OCCOC[C@H]1CO1	1604593	SEFYJVFBMNOLBK-UWVGGRQHSA-N	218.249	-0.166	30	50	BBEA	
COCCN1CN(/C(O)=N/C2CC2)CC1=O	328837875	XZRBKOLHFKEXLJ-UHFFFAOYSA-N	227.264	-0.189	30	50	BBEA	
C#CCn1c(=O)c2c(ncn2C)n(C)c1=O	1764195	IORPOFJLSIHJOG-UHFFFAOYSA-N	218.216	-0.933	30	50	BBEA	biogenic,in-vitro
C=C1O[C@H](n2cc(C)c(N)nc2=O)C[C@H]1O	224576396	DUAKOBBQWLIWNO-SFYZADRCSA-N	223.232	-0.073	30	50	BBEA	
N#CCCN(CC(=O)O)CP(=O)(O)O	5479803	HWXVBJHDMWWTEB-UHFFFAOYSA-N	222.137	-0.578	30	50	BBEA	
CC(/C=N/NC(N)=S)=N\NC(N)=S	100030841	STHSEWZEHYXRIB-CPJVMOPCSA-N	218.311	-0.986	30	50	BBEA	
C#CCOC[C@@H](O)CN1CCN(CC)CC1	20725198	XQFGQDVOWNGHBO-LBPRGKRZSA-N	226.320	-0.365	30	50	BBEA	
COCC(=O)/C(=C\N(C)C)C(=O)OC	118830942	YOMXMNVCBBDQDO-FNORWQNLSA-N	201.222	-0.180	30	50	BBEA	
C#CCOCCOCCOCCOCC(=O)O	230491079	MJRNNISHHNMYAE-UHFFFAOYSA-N	246.259	-0.229	30	50	BBEA	
C=CC[C@H]1NC(=O)C[C@H]2COCCN2C1=O	1875311110	NHHGJAXSWVPWQU-DTWKUNHWSA-N	224.260	-0.322	30	50	BBEA	
CC#CC(=O)NC[C@H]1CC[C@@H](C(=O)N(C)C)O1	764646588	DDWFJJUWMXLVPI-ZJUUUORDSA-N	238.287	-0.238	30	50	BBEA	
N#Cc1ncn(CC(=O)N2CC(O)(C3CC3)C2)n1	408400476	SLOCRMBBDAEPJQ-UHFFFAOYSA-N	247.258	-0.867	30	50	BBEA	
Nn1cnnc1N/N=C/c1ccc(O)c(O)c1	5511442	MLDOSYLTDVJWLC-NYYWCZLTSA-N	234.219	-0.151	30	50	BBEA	
CCS(=O)(=O)N1CCn2nc(C#N)cc2C1	826805679	PETLCAJMIZVTJV-UHFFFAOYSA-N	240.288	-0.080	30	50	BBEA	
C=CCn1c(=O)[nH]c(=O)n(CC=C)c1=O	8926230	UCBVELLBUAKUNE-UHFFFAOYSA-N	209.205	-0.930	30	50	BBEA	in-vitro
NNC(=S)N[C@@H]1CC[S@@+](=O)(O)C1	334158641	YTZUHDKRZZGAMZ-SCSAIBSYSA-P	210.304	-0.931	30	50	BBEA	
CC#CC(=O)N[C@H](C)C(=O)N1CCOCC1	1775988381	IAAOEQHUWCZKSW-SECBINFHSA-N	224.260	-0.627	30	50	BBEA	
CN1C[C@H](O)CN/C1=N/C[C@H]1C[C@H](O)C1	1776004738	WCPYQPDZRYQJMJ-IWSPIJDZSA-N	213.281	-0.991	30	50	BBEA	
C=C[C@](C)(O)CC(=O)NCCN1CCOCC1	240333618	FEIFDIWXQGFXCW-LBPRGKRZSA-N	242.319	-0.238	30	50	BBEA	
CS(=O)(=O)OCCCOS(C)(=O)=O	1747898	MAIFZJHANFOZHK-UHFFFAOYSA-N	232.279	-0.671	30	50	BBEA	biogenic,in-vitro
CON=C1CN(C(=O)c2cc(O)nn2C)C1	1875302310	KDLQGHFXMNAOIT-UHFFFAOYSA-N	224.220	-0.416	30	50	BBEA	
NNC(=S)N[C@H]1CC[S@@+](=O)(O)C1	334158640	YTZUHDKRZZGAMZ-BYPYZUCNSA-P	210.304	-0.931	30	50	BBEA	
C#C[C@@H](COC)NC(=O)c1cnc2n1CCOC2	583652153	ZWWIPQRMKLOEKL-VIFPVBQESA-N	249.270	-0.209	30	50	BBEA	
COc1cccc(-n2nc(C#N)c(=O)[nH]c2=O)c1	169467	SIYWHTQVJXYSNQ-UHFFFAOYSA-N	244.210	-0.199	30	50	BBEA	
C[C@]12CNC[C@](C)(CN(C(=O)CC#N)C1)C2=O	26442033	UBXMQWHTXYIHTN-TXEJJXNPSA-N	235.287	-0.073	30	50	BBEA	
CC#CC(=O)N1CCS(=O)(=O)C[C@H](C)C1	1321272564	CRGAYAKYKHAVDD-SECBINFHSA-N	229.301	-0.097	30	50	BBEA	
C=C[C@@H](C)Nc1c(C#N)c(=O)n(C)c(=O)n1C	301603362	LAHROBAMDQCMOY-SSDOTTSWSA-N	234.259	-0.058	30	50	BBEA	
N#Cc1c[nH]c(C(=O)N[C@H]2COCC[C@@H]2O)c1	1565510449	WZUUTNVSCDMUFZ-UWVGGRQHSA-N	235.243	-0.234	30	50	BBEA	
C#CC(=O)N1CCN(c2cc(OC)ncn2)CC1	764452574	NZTDYJJYVCWVAB-UHFFFAOYSA-N	246.270	-0.233	30	50	BBEA	
N#Cc1ccccc1-n1cc(C2(O)CNC2)nn1	1615571252	HMVYIZLSPCGRTQ-UHFFFAOYSA-N	241.254	-0.070	30	50	BBEA	
CC(=O)N1CCC(C(=O)NCC#N)CC1	40456132	PCHULBMYXIGMIT-UHFFFAOYSA-N	209.249	-0.115	30	50	BBEA	
OCC(CO)(CO)/N=C\c1ccccc1O	104211565	VSZDDNMBCBBGJH-XGICHPGQSA-N	225.244	-0.473	30	50	BBEA	
O=C(O)/C(=N\O)c1cn2cccnc2n1	23550107	ORZOKIGUYMRLFY-WDZFZDKYSA-N	206.161	-0.008	30	50	BBEA	
CN(C)NC(=S)N[C@@H]1CC[S@@+](=O)(O)C1	334159484	DJTAXFOQOPEWFV-ZCFIWIBFSA-P	238.358	-0.328	30	50	BBEA	
CC#CCNC(=O)c1cn(CC(=O)O)nn1	168066465	CHFYCNUTBXRQGV-UHFFFAOYSA-N	222.204	-0.884	30	50	BBEA	
N#Cc1c[nH]c(C(=O)N[C@H]2CCOC[C@@H]2O)c1	600588942	GWLCUXNULBAULZ-WPRPVWTQSA-N	235.243	-0.234	30	50	BBEA	
C=CCNC(=O)Cn1cnc2onc(C)c2c1=O	631024648	WVZMKGFLLVUOPB-UHFFFAOYSA-N	248.242	-0.005	30	50	BBEA	
CCS(=O)(=O)CC(=O)Nc1[nH]cnc1C#N	1940197168	WQOFEDIRLBTUJG-UHFFFAOYSA-N	242.260	-0.345	30	50	BBEA	
CC1(C)CC(=O)C(=CNC[C@@H](O)CO)C(=O)C1	100446516	CKPVWCRKEODPEZ-MRVPVSSYSA-N	241.287	-0.229	30	50	BBEA	
CC#CC(=O)N1CCN(C(=O)C#CC)[C@H](C#N)C1	912535292	LFADVBPQDWBIPA-LLVKDONJSA-N	243.266	-0.404	30	50	BBEA	
C[C@H]1COCCN1[C@H](C)C/N=C(\N)N(C)C	225407961	GNQZLFXAPGOHIC-ZJUUUORDSA-N	228.340	-0.028	30	50	BBEA	
CS(=O)(=O)N1CCCn2nc(C#N)cc2C1	826805673	OWXVLGYMXUYCRV-UHFFFAOYSA-N	240.288	-0.080	30	50	BBEA	
OCCOCCOCCOCCS	38917157	GKKYNULPAQDGHI-UHFFFAOYSA-N	210.295	-0.042	30	50	BBEA	in-vitro
NCCCNC(=O)c1ccc(/C=N/O)nc1	1901746	CCGCMDFXIRGUCA-VGOFMYFVSA-N	222.248	-0.032	30	50	BBEA	
N#Cc1c[nH]c(C(=O)NCCn2ccnn2)c1	611736676	QXLHOAFQONAQNF-UHFFFAOYSA-N	230.231	-0.092	30	50	BBEA	
CC#CC(=O)NC1CN(CC(C)(C)O)C1	1875376829	JSIQXKCVRQXVHK-UHFFFAOYSA-N	210.277	-0.419	30	50	BBEA	
CC#CCN1C(=O)N[C@@](C)(COC)C1=O	180625160	SSSAVZFIEGWKLD-JTQLQIEISA-N	210.233	-0.033	30	50	BBEA	
C=CCN1C(=O)[C@@H](CC(=O)O)NC1=S	2584888	PSDKYSUVIHFRFC-RXMQYKEDSA-N	214.246	-0.268	30	50	BBEA	in-vitro
CN(CC#CCN1CCCC1)S(C)(=O)=O	27648427	YLWRPWZAYGSMDW-UHFFFAOYSA-N	230.333	-0.023	30	50	BBEA	
N=[S@@](N)Cc1csc(N=C(N)N)n1	8306631	FOCIEJULSRSNBJ-UHFFFAOYSA-N	218.311	-0.198	30	50	BBEA	
CN(CCC#N)c1cc(=O)n(C)c(=O)n1C	590569908	UWSJMNFREYNMEI-UHFFFAOYSA-N	222.248	-0.566	30	50	BBEA	
N#CCC(=O)NCCCNC(=O)CC#N	5826454	FCDOFDSBMDJTFN-UHFFFAOYSA-N	208.221	-0.564	30	50	BBEA	
CC1(C)O[C@@H]2O[C@H]([C@H]3CO3)[C@@H](O)[C@@H]2O1	1464248	BPBJGGHUEPPCNZ-YQXRAVKXSA-N	202.206	-0.378	30	50	BBEA	
C#CCOCCOCCOCCOCCO	79016673	WQMJFCWQBPUZCK-UHFFFAOYSA-N	232.276	-0.322	30	50	BBEA	in-vitro
C#CC(=O)N(CC=C)[C@H]1CCS(=O)(=O)C1	1775988398	WBLQNPLKCFAWNQ-VIFPVBQESA-N	227.285	-0.179	30	50	BBEA	
COC[C@@H](O)CCN=C1N[C@@H](C)CN1C	1875280692	WUPNYWDUCHALLG-IUCAKERBSA-N	215.297	-0.337	30	50	BBEA	
N#Cc1nn(-c2ccc(F)cc2)c(=O)[nH]c1=O	169471	ISWRTNVTUXQOIZ-UHFFFAOYSA-N	232.174	-0.068	30	50	BBEA	
N#CCN1C[C@H](F)C[C@H]1C(=O)N1CCOCC1	299744954	QGLRVXSVVMJRGR-ZJUUUORDSA-N	241.266	-0.219	30	50	BBEA	
NC(N)=NCCC[C@@](N)(C(=O)O)C(F)F	13533429	YEORLXJBCPPSOC-ZETCQYMHSA-N	224.211	-0.913	30	50	BBEA	in-vitro
CC#CC(=O)N(C1CC1)[C@H]1CC(=O)NC1=O	1875363067	FJYCZLFEWGQFNX-QMMMGPOBSA-N	220.228	-0.584	30	50	BBEA	
CNC(=O)[C@H]1CN(c2ccnc(C#N)c2)CCO1	283735126	IJDRHYITKBMPJF-LLVKDONJSA-N	246.270	-0.096	30	50	BBEA	
C#CCNC(=O)C1(N2CCOCC2)CCC1	253418266	NJRDFQMBBDIEFM-UHFFFAOYSA-N	222.288	-0.009	30	50	BBEA	
C[C@@H](C#N)CNc1cc(=O)n(C)c(=O)n1C	596143183	PXVLPCKZMILQOJ-ZETCQYMHSA-N	222.248	-0.344	30	50	BBEA	
N#Cc1cnc2c(C(N)=O)cnn2c1N	124441	USNHLAKYMPSYBR-UHFFFAOYSA-N	202.177	-0.718	30	50	BBEA	
N#Cc1ccc(N2CC[C@@](O)(C(N)=O)C2)cn1	310318888	WAVYMHXHKVOBIT-NSHDSACASA-N	232.243	-0.620	30	50	BBEA	
CCOC(=O)Cn1cnc(=O)c(C#N)c1C	178954	QHDYAYBKQJPNDE-UHFFFAOYSA-N	221.216	-0.014	30	50	BBEA	
CC(=O)N1CC(/N=C(/O)[C@H]2CCC(=O)N2C)C1	329999074	UCVJMSNCPGWOIR-SECBINFHSA-N	239.275	-0.206	30	50	BBEA	
CC#CC(=O)N[C@H](CO)Cc1ncc(C)cn1	1875379328	PYZFPXDXFGHXCG-JTQLQIEISA-N	233.271	-0.172	30	50	BBEA	
C=CCO[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O	34175378	JPOJNSPEUPRVLQ-ZTKNNBQKSA-N	204.222	-0.984	30	50	BBEA	
C#CCNS(=O)(=O)CCOCCOC	170687076	LAZKWECVEUXVTB-UHFFFAOYSA-N	221.278	-0.798	30	50	BBEA	
C#C[C@](C)(O)[C@@H]1C[C@H]2C[C@H]1[C@@H]1ON=C(C(N)=O)[C@H]12	245254616	BBQJOVNBTRBPSE-LAGWGDQKSA-N	248.282	-0.117	30	50	BBEA	
OCC(CO)(CO)/N=C/c1ccccc1O	13778168	VSZDDNMBCBBGJH-LFYBBSHMSA-N	225.244	-0.473	30	50	BBEA	
C#C[C@H](NC(=O)NCc1nnn(C)n1)C(C)C	225595020	OOIYYZWFEYZBKZ-QMMMGPOBSA-N	236.279	-0.333	30	50	BBEA	
CC#CC(=O)N1CCN(C[C@H](C)O)[C@H](C)C1	277614369	IBYYVZLRYJITQS-MNOVXSKESA-N	224.304	-0.077	30	50	BBEA	
Nc1nnnn1/N=C/c1ccc(C=O)cc1	3160783	DQVBEKNPFQRMAO-VZUCSPMQSA-N	216.204	-0.050	30	50	BBEA	
N=C(/N=C/C(N)N)N1CCSCC1	38784595	YPFOQNIKFLVVBE-XIKSARIYSA-N	201.299	-0.716	30	50	BBEA	
CN(C)CCCCNCCCNC(=O)/C=N\O	4996979	BSEMBRDCYNASJO-UVTDQMKNSA-N	244.339	-0.116	30	50	BBEA	
O/C(Cn1cnnn1)=N/[C@H]1CCc2c[nH]nc2C1	329887618	XROHFSISJHIWLZ-QMMMGPOBSA-N	247.262	-0.090	30	50	BBEA	
C#CCN1CCN(CCOC(=O)N(C)C)CC1	159592982	PLLBSHHVXJSMLQ-UHFFFAOYSA-N	239.319	-0.065	30	50	BBEA	
C=C[C@@H]1OCC[C@H]1NC(=O)[C@@H]1CN(C)CCO1	1353702423	VLLGUOTUHZLECU-VWYCJHECSA-N	240.303	-0.223	30	50	BBEA	
N/C(O)=N/S(=O)(=O)c1ccc(N)cc1	53961	WVAKABMNNSMCDK-UHFFFAOYSA-N	215.234	-0.170	30	50	BBEA	world
CCOC(=O)/C(=C\NC(N)=O)C(C)=O	17288700	RHSGRHXESJMSEN-XQRVVYSFSA-N	200.194	-0.309	30	50	BBEA	
C#C[C@](C)(O)[C@@H]1C[C@H]2C[C@H]1[C@H]1ON=C(C(N)=O)[C@@H]21	245254615	BBQJOVNBTRBPSE-DROQUHFCSA-N	248.282	-0.117	30	50	BBEA	
C=CCNC(=O)[C@H]1CCCN(S(C)(=O)=O)C1	4077462	JUNPCYAYTGWJNU-VIFPVBQESA-N	246.332	-0.040	30	50	BBEA	
CCO/N=C(\C(=O)O)c1nsc(N)n1	38586996	UFTDZEXQFNFPFR-OQFOIZHKSA-N	216.222	-0.055	30	50	BBEA	in-vitro
N#Cc1cnn([C@@H]2CCS(=O)(=O)C2)c1N	6658034	MZIRZDPVDSPRLA-SSDOTTSWSA-N	226.261	-0.303	30	50	BBEA	
N#CCC(=O)N1CCC2(CC1)CNCCO2	675051882	WCJXOQMQYOPPIU-UHFFFAOYSA-N	223.276	-0.119	30	50	BBEA	
COC1CNC(=NC[C@H]2CCN2C)NC1	1776004285	PWGSYZFWMFKKSY-MRVPVSSYSA-N	212.297	-0.746	30	50	BBEA	
Cc1cnc(/C(O)=N/Cc2nnn(C)n2)cn1	330187009	SOKKKDVPHZNLAK-UHFFFAOYSA-N	233.235	-0.187	30	50	BBEA	
NC(=O)CN1C(=O)c2ccccc2C1=NO	252536333	IELVBMDATUGTJC-UHFFFAOYSA-N	219.200	-0.237	30	50	BBEA	
CN1CCN(/C(O)=N/Cc2ncn(C)n2)CC1	329072122	OAPGPBKMECHQIX-UHFFFAOYSA-N	238.295	-0.524	30	50	BBEA	
C#C[C@H](COC)NC(=O)c1cnc2n1CCOC2	583652152	ZWWIPQRMKLOEKL-SECBINFHSA-N	249.270	-0.209	30	50	BBEA	
CC#CC(=O)N(C1CC1)[C@@H]1CC(=O)NC1=O	1875363066	FJYCZLFEWGQFNX-MRVPVSSYSA-N	220.228	-0.584	30	50	BBEA	
C=CCN1CC[C@@H](n2nnnc2C)C1=O	280875496	BVVNKRFWCPGDAY-MRVPVSSYSA-N	207.237	-0.059	30	50	BBEA	
C=CCNC(=O)CSc1nc(N)cc(=O)[nH]1	9703623	ICIXBGRTYARBJY-UHFFFAOYSA-N	240.288	-0.254	30	50	BBEA	
N#CN=C(N)c1cccc(C(=N)NC#N)n1	1501018246	NFCPGRIKBAMXHQ-UHFFFAOYSA-N	213.204	-0.336	30	50	BBEA	
COC(=O)C[C@H](C(=O)/C=C/N(C)C)C(=O)OC	4050595	KIYKAUVQHKCWOV-HQZHTGGTSA-N	243.259	-0.017	30	50	BBEA	
N=C(N)N/N=C/C(=N/NC(=N)N)c1ccccc1	4957047	GUWYZFXTOZCQRE-RPPWDCTQSA-N	246.278	-0.657	30	50	BBEA	
C[C@H](CCOS(C)(=O)=O)S(C)(=O)=O	45069837	ONGLKJHHJOQJPH-ZCFIWIBFSA-N	230.307	-0.214	30	50	BBEA	
C[C@H](C(=O)O)C(=O)Nc1n[nH]cc1C#N	579109697	GBWNYDRHSNDRJB-BYPYZUCNSA-N	208.177	-0.059	30	50	BBEA	
O=C1CCN(C(=O)C[n+]2ccccc2)N1	3209810	GAWCTVHVKBEETE-UHFFFAOYSA-O	206.225	-0.762	30	50	BBEA	
CC(=O)/C=C/C1C(=O)NC(=S)NC1=O	5495238	KVCXJCZDBLDWHV-NSCUHMNNSA-N	212.230	-0.721	30	50	BBEA	
NCC/N=C(/O)[C@H]1CCCN(C(=O)C(=O)O)C1	328596221	XNEZVTCEQZVNAF-ZETCQYMHSA-N	243.263	-0.775	30	50	BBEA	
CC#CC(=O)N[C@H]1C[C@@H](O)C[C@H]1NC(=O)C#CC	1875271819	JZSUXCQLSOVVHX-JGPRNRPPSA-N	248.282	-0.843	30	50	BBEA	
COC(=O)[C@@H]1C(=O)C(C(N)=O)=C(O)C[C@@H]1C	5322212	LPIIDZGXDSGVRA-NJGYIYPDSA-N	227.216	-0.318	30	50	BBEA	
CC#CC(=O)N1CCN(C[C@@H](C)O)[C@@H](C)C1	277614374	IBYYVZLRYJITQS-WDEREUQCSA-N	224.304	-0.077	30	50	BBEA	
C=CCN1C[C@@H](C(=O)NCC(=O)O)CCC1=O	534592104	ILIUVNRKMFGXTK-QMMMGPOBSA-N	240.259	-0.388	30	50	BBEA	
CC#CC(=O)NCC1(S(N)(=O)=O)CCC1	721604077	PVSFJJKSRAESBC-UHFFFAOYSA-N	230.289	-0.663	30	50	BBEA	
CC(=O)ON[C@H](Cc1cnc[nH]1)C(=O)O	25628723	UZPURUBLTOVTLR-SSDOTTSWSA-N	213.193	-0.527	30	50	BBEA	
CC#CC(=O)NC1CCN(S(C)(=O)=O)CC1	618255312	ARSZOJLPYNLWDG-UHFFFAOYSA-N	244.316	-0.450	30	50	BBEA	
CCC[C@@H]1CN/C(=N/CCC(=O)NC)N1	1776004307	QIMTYTQBKIFNPM-MRVPVSSYSA-N	212.297	-0.160	30	50	BBEA	
Cc1nc(C/C(N)=N/[C@@H]2CCNC2)n[nH]1	170619036	OCVIOZVDMMDIBU-SSDOTTSWSA-N	208.269	-0.625	30	50	BBEA	
N#Cc1cccc(Cn2nnc(C(N)=O)n2)c1	1459181307	CMZNOVRUFUILEV-UHFFFAOYSA-N	228.215	-0.308	30	50	BBEA	
C=CCNC(=O)CN(CC)[C@H]1COC[C@@H]1O	1506421644	STPGHJDTONRRGT-UWVGGRQHSA-N	228.292	-0.630	30	50	BBEA	
C#C[C@](C)(O)[C@@H]1C[C@H]2C[C@H]1[C@@H]1ON=C(C(N)=O)[C@@H]12	245254614	BBQJOVNBTRBPSE-BOMQXKDASA-N	248.282	-0.117	30	50	BBEA	
CC(=O)C(=NNc1c[nH]c(=O)[nH]c1=O)C(C)=O	440446	QEKYCLHBGBBEPO-UHFFFAOYSA-N	238.203	-0.991	30	50	BBEA	
C=C1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1O	6668038	GHLYSDYPUZQXIN-SFYZADRCSA-N	224.216	-0.361	30	50	BBEA	
CCCN1C[C@H](C(=O)NCC#N)CC1=O	40455962	XUUYHMSWKHTTCK-MRVPVSSYSA-N	209.249	-0.115	30	50	BBEA	
O=C1C=C(O)NC(=C2C(=O)CCCC2=O)N1	1776111134	AIHSLPDPNMSRHJ-UHFFFAOYSA-N	222.200	-0.361	30	50	BBEA	
O=C(O)CN1C(=O)CSC1=Nn1cnnc1	252428343	ZBHPLZHLBZHZAS-UHFFFAOYSA-N	241.232	-0.943	30	50	BBEA	
CCOC(=O)C(C(=O)OCC)[N+](=O)[O-]	1725923	DAKKWKYIQGMKOS-UHFFFAOYSA-N	205.166	-0.242	30	50	BBEA	in-vitro
Cc1cccc2n(C)c(/C=N/N=C(N)N)c[n+]12	6090425	MULVAFSVDBMSDJ-MKMNVTDBSA-N	231.283	-0.320	30	50	BBEA	
CN1CC(=O)OB(c2ccsc2)OC(=O)C1	169810748	ILNTYUDRQBOSQR-UHFFFAOYSA-N	239.061	-0.525	30	50	BBEA	
CO[C@@H]1CN=C(N2CC[C@H](C#N)C2)NC1	1776004097	NZXMTYASLFCBGD-MRVPVSSYSA-N	208.265	-0.194	30	50	BBEA	
CC(=O)[C@@H]1C(=O)OC(C)=C(C(=O)O)C1=O	25626671	ZVTPLASNCIDWSK-YFKPBYRVSA-N	212.157	-0.324	30	50	BBEA	
CCn1cc(C#N)c(=O)n(C[C@H](O)CC#N)c1=O	330719816	FLCWRQPWWBWZCA-SECBINFHSA-N	248.242	-0.824	30	50	BBEA	
CN1CC(=O)OB(c2cccs2)OC(=O)C1	170162508	WWELVLHUROSDIA-UHFFFAOYSA-N	239.061	-0.525	30	50	BBEA	
CCN1C(=S)N[C@@H]2C[S@@+](=O)(O)C[C@@H]21	334158286	DGXSWCSHECNMIR-RITPCOANSA-P	221.327	-0.080	30	50	BBEA	
CC1(C)CC(=O)C(=CNNCCO)C(=O)C1	2026858	KWXJXWWONHJIBS-UHFFFAOYSA-N	226.276	-0.085	30	50	BBEA	
CCO/C(O)=N\c1c[n+](N2CCOCC2)no1	18117797	XLFWDASMENKTKL-UHFFFAOYSA-O	243.243	-0.488	30	50	BBEA	world
C=C(C)Cn1c(N)nc2c1c(=O)[nH]c(=O)n2C	266862	HATYSZAHWWDGDB-UHFFFAOYSA-N	235.247	-0.418	30	50	BBEA	
C=C(C)CN1CC(=O)N2CC[C@@H](O)C[C@H]2C1=O	65386929	GFFOAJIBJZDOJV-ZJUUUORDSA-N	238.287	-0.243	30	50	BBEA	
CC[C@]1(N)NC(=O)[C@@]2(C#N)[C@@H]1C2(C#N)C#N	230288172	QXCCPNOHDFEMRG-QUNWWBBNSA-N	215.216	-0.645	30	50	BBEA	
C#CCOCCOCCOCCOCCN	95100002	QDLPAHLHHBCWOW-UHFFFAOYSA-N	231.292	-0.355	30	50	BBEA	in-vitro
C=C(C)CN(C)C(=O)C[C@@H]1NC(=O)NC1=O	183055574	RYCNLQPFQGOGKQ-ZETCQYMHSA-N	225.248	-0.381	30	50	BBEA	
CCc1nc(Cn2cnc(C#N)n2)n[nH]1	332736442	YOELAYVPFKNNSF-UHFFFAOYSA-N	203.209	-0.121	30	50	BBEA	
NOC(=O)[C@H]1C2CCC(CC2)[C@@H]1C(N)=O	401630	KPWQPUDDKXATES-GHNGIAPOSA-N	212.249	-0.059	30	50	BBEA	
C=C1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O	6668037	GHLYSDYPUZQXIN-JGVFFNPUSA-N	224.216	-0.361	30	50	BBEA	
C=C1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O	6668036	GHLYSDYPUZQXIN-YUMQZZPRSA-N	224.216	-0.361	30	50	BBEA	
C[C@@H](C/N=C(\N)N(C)C)N1CCOC[C@H]1C	170653846	GNQZLFXAPGOHIC-VHSXEESVSA-N	228.340	-0.028	30	50	BBEA	
C=C[C@@H]1OCC[C@H]1NC(=O)[C@H]1CN(C)CCO1	1353702421	VLLGUOTUHZLECU-OUAUKWLOSA-N	240.303	-0.223	30	50	BBEA	
C=CCN1CC[C@H](n2nnnc2C)C1=O	280875498	BVVNKRFWCPGDAY-QMMMGPOBSA-N	207.237	-0.059	30	50	BBEA	
CN(C)C[C@@H](O)CNC(=O)c1ccc(C#N)nc1	534632375	QQHBKLVNIKBMFH-NSHDSACASA-N	248.286	-0.394	30	50	BBEA	
CC#CC(=O)N[C@@H](CO)c1ccnn1C	1875369639	ABPMIOKMMPRLGJ-QMMMGPOBSA-N	207.233	-0.407	30	50	BBEA	
COC[C@H](O)[C@H](OC)[C@@H](OC)[C@@H](C=O)OC	215970677	LMWNQPUYOLOJQP-JXUBOQSCSA-N	236.264	-0.762	30	50	BBEA	
CC#CC(=O)N(C)C[C@H](O)CN1CCCC1=O	1875379307	PPYVDSSOFNBQAE-JTQLQIEISA-N	238.287	-0.549	30	50	BBEA	
Cc1cc(C#N)cc(N2CC[C@](O)(C(N)=O)C2)n1	311050504	UTEYTHLBPILTFK-GFCCVEGCSA-N	246.270	-0.312	30	50	BBEA	
N#CC1(C(=O)N[C@H]2CCC(=O)NC2=O)CCC1	167210060	BZYQZRXASUDXQP-ZETCQYMHSA-N	235.243	-0.398	30	50	BBEA	
CN1CC(=O)OB(c2ccoc2)OC(=O)C1	170164925	FKZKTGSSMZITRF-UHFFFAOYSA-N	222.993	-0.993	30	50	BBEA	
CO/N=C/C(=O)N1CCN2CCC1CC2	375089699	IKWMHBPZBLIFKY-DHZHZOJOSA-N	211.265	-0.075	30	50	BBEA	
N#Cc1ccc(C(=O)NCc2nnc(N)o2)[nH]1	1257464042	IHBVIGDMALISIO-UHFFFAOYSA-N	232.203	-0.218	30	50	BBEA	
CC1(C)O[C@@H]2O[C@@H]([C@H](O)CC#N)[C@@H](O)[C@@H]2O1	39945514	GIGAVICPRJKAOT-DFTQBPQZSA-N	229.232	-0.502	30	50	BBEA	
COC[C@@H](O)CCN=C1N[C@H](C)CN1C	1875280691	WUPNYWDUCHALLG-BDAKNGLRSA-N	215.297	-0.337	30	50	BBEA	
Cn1ccc(C(=O)N(CC#N)CC#N)n1	483561	GLZHDCNAGSADQB-UHFFFAOYSA-N	203.205	-0.091	30	50	BBEA	
C=CCn1c(NC)nc2c1c(=O)n(C)c(=O)n2C	287515	MYCRDMWSOWOCDX-UHFFFAOYSA-N	249.274	-0.339	30	50	BBEA	
O=C(O)C(=C/N=C1/NCCS1)C(=O)O	97756671	CYBJMBDYGDZDLY-UHFFFAOYSA-N	216.218	-0.268	30	50	BBEA	
CC#CCCN1CCN2C(=O)C(=O)NC[C@H]2C1	156474030	ZOZPNEOQPIBDDL-JTQLQIEISA-N	235.287	-0.958	30	50	BBEA	
C#C[C@@H](CO)NC(=O)Nc1ccc(C2CC2)nn1	585120159	WBFHXXPSTUMWLP-VIFPVBQESA-N	246.270	0.470	30	50	BBEA	
C#CCNC(=O)c1ccnc2[nH]nnc12	491166069	PIPUDIUCZYWZST-UHFFFAOYSA-N	201.189	-0.284	30	50	BBEA	
C=CCNC(=O)C(=O)NCCCOC	2961831	GLIFEXSEBWJAMM-UHFFFAOYSA-N	200.238	-0.559	30	50	BBEA	
C#CCN(CC#N)CC(=O)N1CCOCC1	252490994	LHOLXKSBYBAJAM-UHFFFAOYSA-N	221.260	-0.696	30	50	BBEA	
Cc1cc(C#N)cc(N2CC[C@@](O)(C(N)=O)C2)n1	311050505	UTEYTHLBPILTFK-LBPRGKRZSA-N	246.270	-0.312	30	50	BBEA	
CC#CC(=O)NC1(C)CN(C(=O)COC)C1	1875376569	BDOPNBRLCKHPLC-UHFFFAOYSA-N	224.260	-0.627	30	50	BBEA	
Cn1c(=O)c2c(ncn2CCCC#N)n(C)c1=O	12427911	DJAXYTCEYBZGKN-UHFFFAOYSA-N	247.258	-0.263	30	50	BBEA	
Cc1nn2c(N)c(C#N)cnc2c1C(N)=O	4811186	ANEPKFJQJXAYNT-UHFFFAOYSA-N	216.204	-0.410	30	50	BBEA	
C=CCNC(=O)Cn1nnc(C2CC2)n1	193602595	MQALKUYPMMZQDO-UHFFFAOYSA-N	207.237	-0.147	30	50	BBEA	
C[C@H](C#N)CNc1cc(=O)n(C)c(=O)n1C	596142882	PXVLPCKZMILQOJ-SSDOTTSWSA-N	222.248	-0.344	30	50	BBEA	
C#CCNS(=O)(=O)c1c(N)noc1C	289533578	QNQYWRGKNUEPMN-UHFFFAOYSA-N	215.234	-0.523	30	50	BBEA	
COCCCn1cc(C#N)c(=O)[nH]c1=O	2555709	QXTVFHWPTHLGGJ-UHFFFAOYSA-N	209.205	-0.555	30	50	BBEA	
C=CCNC(=O)C(=O)NCCCN(C)C	2853166	AVSGUTLNPJMXLI-UHFFFAOYSA-N	213.281	-0.644	30	50	BBEA	
C[C@@H](OS(C)(=O)=O)[C@@H](C)OS(C)(=O)=O	1558112	WRAXODRAAIYKAW-PHDIDXHHSA-N	246.306	-0.284	30	50	BBEA	
COCCS(=O)(=O)Nc1[nH]nc(C)c1C#N	180708178	BXTFYKVPMOLBDP-UHFFFAOYSA-N	244.276	-0.022	30	50	BBEA	
CCOC(=O)[C@@H](C#N)C(=O)CNC(C)=O	139400404	GFASRQDGRJOMAV-ZETCQYMHSA-N	212.205	-0.606	30	50	BBEA	
C=CCNC(=O)Cn1nnnc1C1CC1	952876504	TYWYSWAMZGAYMB-UHFFFAOYSA-N	207.237	-0.147	30	50	BBEA	
C=CC[N+]1=c2c(Cl)cccc2=C(NO)C1=O	334159452	YQGKXMINKPZGER-UHFFFAOYSA-O	237.666	-0.356	30	50	BBEA	
CCOC(=O)/C=C(\C)NN/C(C[N+](=O)[O-])=N/C	4073101	IVBVCQQHAZJPNQ-FNORWQNLSA-N	244.251	-0.148	30	50	BBEA	
CC(=O)N1CC(/N=C(/O)[C@@H]2CCC(=O)N2C)C1	329999075	UCVJMSNCPGWOIR-VIFPVBQESA-N	239.275	-0.206	30	50	BBEA	
CN(C)C[C@H](O)CNC(=O)c1ccc(C#N)nc1	534632374	QQHBKLVNIKBMFH-LLVKDONJSA-N	248.286	-0.394	30	50	BBEA	
C/C(=N\O)c1nnn(-c2nonc2N)c1C	1238589	WZPMTRTVYOYPNM-XCVCLJGOSA-N	223.196	-0.261	30	50	BBEA	
CNC(=O)[C@H]1CN(c2ccncc2C#N)CCO1	368382989	MGPZXDKNCGLWBR-LLVKDONJSA-N	246.270	-0.096	30	50	BBEA	
C#C[C@@]1(CO)C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1	3819454	OSYWBJSVKUFFSU-SKDRFNHKSA-N	248.238	-0.706	30	50	BBEA	investigational
CC[C@]1(N)NC(=O)[C@@]2(C#N)[C@H]1C2(C#N)C#N	253471398	QXCCPNOHDFEMRG-DRTBCBBWSA-N	215.216	-0.645	30	50	BBEA	
CC#CC(=O)N[C@@H](CO)Cc1ncc(C)cn1	1875379329	PYZFPXDXFGHXCG-SNVBAGLBSA-N	233.271	-0.172	30	50	BBEA	
C(COC[C@@H]1CO1)OCCOC[C@@H]1CO1	1604594	SEFYJVFBMNOLBK-NXEZZACHSA-N	218.249	-0.166	30	50	BBEA	
CC#CC(=O)NCc1nc(C(N)=O)cs1	1453583526	TUUIIQZJMSDMIN-UHFFFAOYSA-N	223.257	-0.119	30	50	BBEA	
C=CCn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O	119291	KOMNUTZXSVSERR-UHFFFAOYSA-N	249.270	-0.270	30	50	BBEA	biogenic,in-vitro
CCOC(=O)c1cnn2c(N)c(C#N)nnc12	250357	ODZNYDIAWWYJNK-UHFFFAOYSA-N	232.203	-0.245	30	50	BBEA	
N=C(N)N/C(N)=N\c1cccc(C(=O)O)c1	6565949	FAHWYURFHWKULY-UHFFFAOYSA-N	221.220	-0.186	30	50	BBEA	
O=C(NCCO)c1ccc(/C=N/O)nc1	1817202	FDIGESCIMKUBEK-WUXMJOGZSA-N	209.205	-0.388	30	50	BBEA	
C#CC(=O)NC[C@H]1CCCN1S(=O)(=O)CC	1875374399	OIMIKUZIMZIKOG-SECBINFHSA-N	244.316	-0.450	30	50	BBEA	
C=CCN1C(=O)C(=O)N(CC=C)C(=O)C1=O	1618112	JMSZMHHDUDZALN-UHFFFAOYSA-N	222.200	-0.918	30	50	BBEA	
N#Cc1cc(N2CC[C@@](O)(C(N)=O)C2)ccn1	383433303	CHJLAVDUNTTXGC-NSHDSACASA-N	232.243	-0.620	30	50	BBEA	
C[C@@H](NC(=O)c1cc(C#N)c[nH]1)c1nc(N)n[nH]1	426409306	KMAXDFRKKRTKAU-RXMQYKEDSA-N	245.246	0.078	30	50	BBEA	
C=C1C[C@@H]1C(=O)NCCc1nc(O)n[nH]1	1875269735	CUZHVTZQUZAERH-LURJTMIESA-N	208.221	-0.255	30	50	BBEA	
C#CCN(C)c1c(C#N)c(=O)n(C)c(=O)n1C	170611223	JSHPQGHURBBCSP-UHFFFAOYSA-N	232.243	-0.975	30	50	BBEA	
C#CCN(CC#N)C(=O)[C@@H]1CC(=O)N(CC)C1	253417822	LYXSLKUSPILUSU-SNVBAGLBSA-N	233.271	-0.160	30	50	BBEA	
C=C[C@@H](O)C(=O)N1CCNC(=O)[C@@H]1CC(C)C	408522007	BNYXMHKFPJRLBW-VHSXEESVSA-N	240.303	-0.094	30	50	BBEA	
CCC#CCN1C[C@H]2C(=O)N(C)C(=O)[C@H]2C1	670464472	DRFVMTPOTLNKOD-AOOOYVTPSA-N	220.272	-0.054	30	50	BBEA	
CCC[C@H]1CN/C(=N/CCC(=O)NC)N1	1776004309	QIMTYTQBKIFNPM-QMMMGPOBSA-N	212.297	-0.160	30	50	BBEA	
C#CCOCCC(=O)ON1C(=O)CCC1=O	103687818	WKIKHHMUNOVQLD-UHFFFAOYSA-N	225.200	-0.367	30	50	BBEA	in-vitro
C#CCN(CC#N)S(=O)(=O)[C@@H]1CCCOC1	225588044	MWYZHPPZXCSRIO-SNVBAGLBSA-N	242.300	-0.046	30	50	BBEA	
CC#CC(=O)N1CCOC[C@@H]1CC(N)=O	1142402639	RQRHBLUDLLDKEP-QMMMGPOBSA-N	210.233	-0.888	30	50	BBEA	
C=CCNC(=O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1O2	239231164	VBBFSQDQRJNHTD-FNCVBFRFSA-N	223.228	-0.057	30	50	BBEA	
CC#CC(=O)NC[C@@H]1CC[C@@H](C(=O)N(C)C)O1	764646585	DDWFJJUWMXLVPI-UWVGGRQHSA-N	238.287	-0.238	30	50	BBEA	
C[N+]12CC(=O)O[B-]1(c1cccs1)OC(=O)C2	170027132	FQBHBVFIFLJVGV-UHFFFAOYSA-N	239.061	-0.546	30	50	BBEA	
N#Cc1nccnc1N1C[C@H]2[C@@H](C1)C2(CO)CO	1772812784	PIRRXBAXCWXQTJ-DTORHVGOSA-N	246.270	-0.615	30	50	BBEA	
O=c1[nH][nH]c(=O)n1/N=C/c1ccccc1O	6513754	GZEHKQWTQKDJFR-BJMVGYQFSA-N	220.188	-0.548	30	50	BBEA	
O=C(O)CCCN/C=C1/C(=O)CNC1=O	100432650	RMGDSSFMIGNTJT-XQRVVYSFSA-N	212.205	-0.976	30	50	BBEA	
N#Cc1cnn(-c2ccc3nncn3n2)c1N	49545952	BWJKRCSVHZPSQF-UHFFFAOYSA-N	226.203	-0.236	30	50	BBEA	
C=CCNC(=O)C[C@H]1C(=O)NCCN1C(C)C	55060948	APKHTUJMABJPSK-JTQLQIEISA-N	239.319	-0.113	30	50	BBEA	
C=CCn1cnc2c1c(=O)n(C)c(=O)n2C	367972	ZGIBYCLLIMGXEZ-UHFFFAOYSA-N	220.232	-0.380	30	50	BBEA	in-vivo
CN1CC(=O)OB(c2ccc(O)cc2)OC(=O)C1	203761319	FNBNWODTQKVXTN-UHFFFAOYSA-N	249.031	-0.881	30	50	BBEA	in-vitro
CC1(C)O[C@@H]2O[C@H]([C@H](O)CC#N)[C@@H](O)[C@@H]2O1	5500085	GIGAVICPRJKAOT-HXLXBVJFSA-N	229.232	-0.502	30	50	BBEA	
CO/N=C(/C(=O)OC)c1nsc(N)n1	97756765	YHCLNDXKKGNMBF-YCRREMRBSA-N	216.222	-0.356	30	50	BBEA	
C#C[C@@H]1C[C@H]2C=C[C@H]1n1c(=O)n(C)c(=O)n12	257359150	YRRWXSBSFKIGMF-IWSPIJDZSA-N	217.228	-0.346	30	50	BBEA	
C[C@@H](CC#N)Nc1cc(=O)n(C)c(=O)n1C	596105505	MDSSSRMTYCZXEL-ZETCQYMHSA-N	222.248	-0.202	30	50	BBEA	
CC#CC(=O)NC1CCC(S(N)(=O)=O)CC1	1875376999	PLOQBCGMADJMLI-UHFFFAOYSA-N	244.316	-0.274	30	50	BBEA	
C=CCNC(=O)[C@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)O	225790381	VBBFSQDQRJNHTD-HXFLIBJXSA-N	223.228	-0.057	30	50	BBEA	
CO/N=C(/C(=O)O)c1nsc(N)n1	21992431	OSIJZKVBQPTIMT-KRXBUXKQSA-N	202.195	-0.445	30	50	BBEA	in-vitro
COC(=O)c1cn(CC#N)cc2c(=O)[nH]nc1-2	263588453	UILWMCWAILPGKJ-UHFFFAOYSA-N	232.199	-0.014	30	50	BBEA	
C#C[C@]1(CO)C=C[C@@H](n2cc(C)c(=O)[nH]c2=O)O1	66031969	OSYWBJSVKUFFSU-JOYOIKCWSA-N	248.238	-0.706	30	50	BBEA	
Cc1cc(N2CCN[C@@H](C(N)=O)C2)c(C#N)cn1	591817972	AYSJOLSDAFFRNB-SNVBAGLBSA-N	245.286	-0.475	30	50	BBEA	
CC1(C)O[C@@H]2O[C@@H]([C@H](O)CC#N)[C@H](O)[C@@H]2O1	391399	GIGAVICPRJKAOT-QVWMKHDWSA-N	229.232	-0.502	30	50	BBEA	
C[C@H](C#N)C(=O)N1CCN(C(=O)N(C)C)CC1	334585249	CDKWEWYUWGSQGL-SECBINFHSA-N	238.291	-0.028	30	50	BBEA	
CCOC(=O)c1ccc[n+](CC(N)=O)c1	5592862	UFXFEKZFDKVPEL-UHFFFAOYSA-O	209.225	-0.364	30	50	BBEA	
C#CCOc1cnc(S(C)(=O)=O)nc1	3130133	KHQPDRDNZUBKOA-UHFFFAOYSA-N	212.230	-0.108	30	50	BBEA	
CC#CC(=O)N[C@H]1COCCC1(OC)OC	912843979	LZCUXACMFAONLF-VIFPVBQESA-N	227.260	-0.096	30	50	BBEA	
C#CCN1CCN(c2ccc3nncn3n2)CC1	298761589	ABCYCLCVYZVTRL-UHFFFAOYSA-N	242.286	-0.121	30	50	BBEA	
C=CCO[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O	77912207	JPOJNSPEUPRVLQ-QMGXLNLGSA-N	204.222	-0.984	30	50	BBEA	
C#CCN(C)C[C@H]1[C@@H]2CN(C(=O)COC)C[C@H]12	102803908	CUVYRHLJCHXHCO-CNDDSTCGSA-N	236.315	-0.098	30	50	BBEA	
NCC/N=C(/O)[C@@H]1CCCN(C(=O)C(=O)O)C1	328596220	XNEZVTCEQZVNAF-SSDOTTSWSA-N	243.263	-0.775	30	50	BBEA	
C=C1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1O	6668039	GHLYSDYPUZQXIN-HTQZYQBOSA-N	224.216	-0.361	30	50	BBEA	
CCN(CC)C(=O)C/C(C)=N\NC(=S)NN	670421057	STVWFSPNUDIPCY-GHXNOFRVSA-N	245.352	-0.041	30	50	BBEA	
C#CCN(CC#N)S(=O)(=O)[C@H]1CCCOC1	225588072	MWYZHPPZXCSRIO-JTQLQIEISA-N	242.300	-0.046	30	50	BBEA	
CN1C[C@@]2([N+](=O)[O-])C=CC(=O)[C@@]([N+](=O)[O-])(C1)C2	169712705	WMJFADAIHCMZEO-BDAKNGLRSA-N	241.203	-0.508	30	50	BBEA	
Cn1cc(C#N)cc1C(=O)NC[C@@H]1CNCCO1	97172981	SFIJDXACKVMAKT-JTQLQIEISA-N	248.286	-0.385	30	50	BBEA	
CCN1CCN(C(=O)[C@@H](C)N(C)CC#N)CC1	170778513	VKMGNRGLTBLTNU-LLVKDONJSA-N	238.335	-0.006	30	50	BBEA	
C[C@@H](CF)Nc1c(C#N)c(=O)n(C)c(=O)n1C	288265934	PXWKULZAMXHQFJ-LURJTMIESA-N	240.238	-0.274	30	50	BBEA	
CC#CCN1C[C@H](c2cnn(C)c2)[C@@H](C(N)=O)C1	286868980	WTEQRHJPCZDDSA-NEPJUHHUSA-N	246.314	-0.056	30	50	BBEA	
COC(=O)/C=C/C(=O)CN1C(=O)CCC1=O	3053621	ZKVFEOJSYPBNJM-GORDUTHDSA-N	225.200	-0.566	30	50	BBEA	
Cc1cc(C)n(CC(N)=O)c(=O)c1C#N	4384516	ZQRFTFYYBAQEMK-UHFFFAOYSA-N	205.217	-0.178	30	50	BBEA	
CC1(C)O[C@H]2O[C@H]([C@H](O)CC#N)[C@@H](O)[C@H]2O1	25626419	GIGAVICPRJKAOT-JGKVKWKGSA-N	229.232	-0.502	30	50	BBEA	
C=CCNC(=O)CN1CC[C@H](C(=O)NC)C1	1506415461	YHVAOGAAMJDJON-VIFPVBQESA-N	225.292	-0.644	30	50	BBEA	
C=CCOC[C@H](O)CNC[C@@H](O)COCC=C	1689830	FOLUGAPHACONGE-VXGBXAGGSA-N	245.319	-0.297	30	50	BBEA	
N/C(=N/[N+](=O)[O-])N/N=C/c1ccc(O)cc1O	4954414	IQYZIYHCIUEVMZ-ONNFQVAWSA-N	239.191	-0.472	30	50	BBEA	
COC(=O)[C-]1C#CNC(Br)=C1N	575445001	DHAMZKACKUGUNK-UHFFFAOYSA-N	230.041	-0.179	30	50	BBEA	
C=C1C[C@H]1C(=O)NCCc1nc(O)n[nH]1	1875269736	CUZHVTZQUZAERH-ZCFIWIBFSA-N	208.221	-0.255	30	50	BBEA	
C[C@@]1(O)CCN(C(=O)c2cc(C#N)c[nH]2)C[C@@H]1O	97475092	AFOCTVNSRGRSLQ-CMPLNLGQSA-N	249.270	-0.156	30	50	BBEA	
CN1C(=S)N[C@@H]2C[S@@+](=O)(O)C[C@H]21	334158063	MPHDCLOHILTQCC-RFZPGFLSSA-P	207.300	-0.470	30	50	BBEA	
Fc1cc(B2OCCNCCO2)cc(F)n1	170002552	ZSGJCRJSBLYRDP-UHFFFAOYSA-N	228.007	-0.309	30	50	BBEA	
CN(CCC#N)S(=O)(=O)N[C@H]1C[C@H](N)C1	261568925	FZKJDMRHOVVAHR-ZKCHVHJHSA-N	232.309	-0.844	30	50	BBEA	
N#Cc1cc(N2CC[C@](O)(C(N)=O)C2)ccn1	383433302	CHJLAVDUNTTXGC-LLVKDONJSA-N	232.243	-0.620	30	50	BBEA	
CC(=N\OCC(=O)O)/C(C)=N/OCC(=O)O	5494755	XHHKUEOFVJKJHY-NXZHAISVSA-N	232.192	-0.059	30	50	BBEA	
C[C@H](CC#N)Nc1cc(=O)n(C)c(=O)n1C	596105504	MDSSSRMTYCZXEL-SSDOTTSWSA-N	222.248	-0.202	30	50	BBEA	
Cn1c(/C=N/N=C(N)N)c[n+]2ccccc12	6072352	QTDVOSNJZZXXPC-AWNIVKPZSA-N	217.256	-0.629	30	50	BBEA	
COCCOS(=O)(=O)OCCOC	163067511	RGMUCAJQIYCOJM-UHFFFAOYSA-N	214.239	-0.443	30	50	BBEA	
COCCOC(=O)ON1C(=O)CCC1=O	116991702	TWLRVFVQAWWAPO-UHFFFAOYSA-N	217.177	-0.150	30	50	BBEA	
COc1nc(/C(N)=N\O)nc(N(C)C)n1	4693931	UPQLKSHCMJARQS-UHFFFAOYSA-N	212.213	-0.959	30	50	BBEA	
CNC(=O)[C@@H]1CN(c2ccnc(C#N)c2)CCO1	283735129	IJDRHYITKBMPJF-NSHDSACASA-N	246.270	-0.096	30	50	BBEA	
N#Cc1ccccc1CS(=O)(=O)NN	21499786	IAACSHUABCKMNI-UHFFFAOYSA-N	211.246	-0.149	30	50	BBEA	
Cn1c(O)nnc1CN=c1nc[nH]cc1C#N	692191853	UMKNKNXIMAVTPT-UHFFFAOYSA-N	231.219	-0.784	30	50	BBEA	
NOC(=O)[C@@H]1C2CCC(CC2)[C@@H]1C(N)=O	401631	KPWQPUDDKXATES-RLXKETGRSA-N	212.249	-0.059	30	50	BBEA	
NC(N)=NCCNS(=O)(=O)c1cccs1	262792816	OMSGJNMUJMHCDV-UHFFFAOYSA-N	248.333	-0.700	30	50	BBEA	
O/C(Cn1cnnn1)=N/[C@@H]1CCc2c[nH]nc2C1	329887617	XROHFSISJHIWLZ-MRVPVSSYSA-N	247.262	-0.090	30	50	BBEA	
Cc1nn(CC(=O)NC2(C#N)CC2)c(=O)n1C	593996142	LPHMEZJSJUZHHI-UHFFFAOYSA-N	235.247	-0.937	30	50	BBEA	
C=C1O[C@H](n2cc(C)c(N)nc2=O)C[C@@H]1O	224576350	DUAKOBBQWLIWNO-YUMQZZPRSA-N	223.232	-0.073	30	50	BBEA	
CCC12CN3CCN(CC(C3)/C1=N\N)C2	100594919	OANYIQIKPBYOLU-JLHYYAGUSA-N	208.309	-0.042	30	50	BBEA	
O=C1NC(=O)C(=NNc2ccccc2)C(=O)N1	2819814	RRKIMTQCCLGPHD-UHFFFAOYSA-N	232.199	-0.180	30	50	BBEA	biogenic
CCCN1C[C@@H](C(=O)NCC#N)CC1=O	40455964	XUUYHMSWKHTTCK-QMMMGPOBSA-N	209.249	-0.115	30	50	BBEA	
CS(=O)(=O)OCC1CCS(=O)(=O)CC1	219135414	ZWKYFGFSMWFNTE-UHFFFAOYSA-N	242.318	-0.213	30	50	BBEA	
CC(=O)N[C@]1(C#N)CCS(=O)(=O)C1	1772797666	OMXMBPQZYXGZCL-ZETCQYMHSA-N	202.235	-0.797	30	50	BBEA	
CC1(C#N)CN(C(=O)CCCc2nn[nH]n2)C1	602141371	IGWJCKXOLFTQFD-UHFFFAOYSA-N	234.263	-0.106	30	50	BBEA	
C#CCOCCOCCOCCON	258827991	DOPGANXFFLCJLK-UHFFFAOYSA-N	203.238	-0.440	30	50	BBEA	in-vitro
CCN1CCN(C(=O)[C@H](C)N(C)CC#N)CC1	170778515	VKMGNRGLTBLTNU-NSHDSACASA-N	238.335	-0.006	30	50	BBEA	
C=CC[C@H]1NC(=O)C[C@@H]2COCCN2C1=O	1875311112	NHHGJAXSWVPWQU-RKDXNWHRSA-N	224.260	-0.322	30	50	BBEA	
[O-][n+]1cc(/C=N/O)[n+]([O-])c2ccccc21	25757245	UBQYCBVOJMEZDX-BJMVGYQFSA-N	205.173	-0.085	30	50	BBEA	
CC1(C)OB(c2cnc(C(N)=O)nc2)OC1(C)C	204220167	XUGRBHITERVLNA-UHFFFAOYSA-N	249.079	-0.125	30	50	BBEA	
C=CCNC(=O)[C@@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)O	225790363	VBBFSQDQRJNHTD-BGZDPUMWSA-N	223.228	-0.057	30	50	BBEA	
CC#CCNc1c(C#N)c(=O)n(C)c(=O)n1C	159153048	HUXJRVZIHQTPQZ-UHFFFAOYSA-N	232.243	-0.609	30	50	BBEA	
C=CCNC(=O)C(=O)NC[C@H]1CCCO1	4832519	OZJGPFTYHBXSDQ-MRVPVSSYSA-N	212.249	-0.416	30	50	BBEA	
CN1C[C@@H](/N=C(/O)c2cnnn2C)CC1=O	328646551	HJJAINZUEJNFID-LURJTMIESA-N	223.236	-0.650	30	50	BBEA	
CC#CC(=O)N[C@H]1CC(=O)N(c2cnn(C)c2)C1	1775988731	DNISLQXPZOCOAG-VIFPVBQESA-N	246.270	-0.335	30	50	BBEA	
C=CCn1c(N)nc2c1c(=O)n(C)c(=O)n2C	287509	QIKXOTWWYHNILL-UHFFFAOYSA-N	235.247	-0.798	30	50	BBEA	in-vitro
N#Cc1cn(-c2cccnc2)c(=O)[nH]c1=O	3116865	SGGRKQCEMAIOQM-UHFFFAOYSA-N	214.184	-0.208	30	50	BBEA	
C#CCN(CC#N)S(=O)(=O)c1cnn(C)c1	225564267	YMMHEFPJLATPSF-UHFFFAOYSA-N	238.272	-0.432	30	50	BBEA	
Cn1c(=O)c2cc(C#N)c(N)nc2n(C)c1=O	22033083	AGTYJDRLIOPVMS-UHFFFAOYSA-N	231.215	-0.914	30	50	BBEA	
CN1CCO[C@@H](C/N=C(\N)NC2CC2)C1	211429890	ZZPPNSXGVXLAKU-VIFPVBQESA-N	212.297	-0.616	30	50	BBEA	
O=C(NO)c1cn(CC(=O)N2CCCC2)nn1	1875265112	PGEPBBROJLKFIF-UHFFFAOYSA-N	239.235	-0.981	30	50	BBEA	
C=CCN1C(=O)C[C@@H](N2CCOCC2)C1=O	19881921	UZFXZBBRFLDPQN-SECBINFHSA-N	224.260	-0.368	30	50	BBEA	
C=CCOC[C@H](O)CN1CCN(CCO)CC1	20725566	ZWRWSPZPKIVFPF-GFCCVEGCSA-N	244.335	-0.840	30	50	BBEA	
Cc1cccc(B2OC(=O)CN(C)CC(=O)O2)n1	170163262	AHYYPYSUORBPCY-UHFFFAOYSA-N	248.047	-0.883	30	50	BBEA	
C[C@H](CF)Nc1c(C#N)c(=O)n(C)c(=O)n1C	288265938	PXWKULZAMXHQFJ-ZCFIWIBFSA-N	240.238	-0.274	30	50	BBEA	
Nc1nnnn1/N=C/c1ccccc1C(=O)O	6884433	XMXBKSJXRHDYOY-VZUCSPMQSA-N	232.203	-0.164	30	50	BBEA	
CCO[C@H]1COC[C@@H]1N=c1nc(N)c(C#N)c[nH]1	584903224	CMAFEVQEDXLBKJ-IUCAKERBSA-N	249.274	-0.432	30	50	BBEA	
N#CCN(CC#N)CCN(CC#N)CC#N	19366114	FDWRKVKXYZRYOD-UHFFFAOYSA-N	216.248	-0.315	30	50	BBEA	
C[C@H](NC(=O)c1cc(C#N)c[nH]1)c1nc(N)n[nH]1	426409307	KMAXDFRKKRTKAU-YFKPBYRVSA-N	245.246	0.078	30	50	BBEA	
N#Cc1nccnc1N1C[C@H]2[C@H](C1)C2(CO)CO	1772812788	PIRRXBAXCWXQTJ-IUCAKERBSA-N	246.270	-0.615	30	50	BBEA	
COC(=O)CNc1cc[nH]c(=O)c1C#N	218718	JQACFMAFJLHQPN-UHFFFAOYSA-N	207.189	-0.169	30	50	BBEA	
CC#CC(=O)N1CCN(C(=O)C#CC)[C@@H](C#N)C1	912535297	LFADVBPQDWBIPA-NSHDSACASA-N	243.266	-0.404	30	50	BBEA	
NC(N)=NS(=O)(=O)c1ccc(N)cc1	3873927	BRBKOPJOKNSWSG-UHFFFAOYSA-N	214.250	-0.769	30	50	BBEA	biogenic,world
C=CCN1C(=O)/C(=C\NCC)C(=O)NC1=S	19595318	MFYRVRXMXMPFSG-SREVYHEPSA-N	239.300	-0.091	30	50	BBEA	
N#Cc1cnn([C@H]2CCS(=O)(=O)C2)c1N	6658035	MZIRZDPVDSPRLA-ZETCQYMHSA-N	226.261	-0.303	30	50	BBEA	
O=C(CS)OCCOC(=O)CS	4501361	PSYGHMBJXWRQFD-UHFFFAOYSA-N	210.276	-0.068	30	50	BBEA	in-vitro
CC#CC(=O)NC[C@H]1CCN1C(=O)C#CC	1875274649	POPWZSKCAWLZBC-SNVBAGLBSA-N	218.256	-0.250	30	50	BBEA	
N#Cc1ccc(C(=O)C[n+]2cn(N)cn2)cc1	3131443	XZUNZXGDEGCUDD-UHFFFAOYSA-N	228.235	-0.361	30	50	BBEA	
CN1CC(=O)OB(c2ccco2)OC(=O)C1	170161868	QNZYBMSGFWTQOS-UHFFFAOYSA-N	222.993	-0.993	30	50	BBEA	
COc1ccc2c(c1)/C(=N/NCCO)C(=O)N2C	2325755207	DVMLFFBXMOZHNV-KAMYIIQDSA-N	249.270	-0.042	30	50	BBEA	
CS/C(N)=N/CCC[C@H](N)C(=O)O	6019622	NGVMVBQRKZPFLB-YFKPBYRVSA-N	205.283	-0.144	30	50	BBEA	in-vitro
C=CCO[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O	257356676	JPOJNSPEUPRVLQ-QKCLAQEOSA-N	204.222	-0.984	30	50	BBEA	
C=CCNC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1O2	239231165	VBBFSQDQRJNHTD-LURQLKTLSA-N	223.228	-0.057	30	50	BBEA	
Cc1cc(N2CCN[C@H](C(N)=O)C2)c(C#N)cn1	591817971	AYSJOLSDAFFRNB-JTQLQIEISA-N	245.286	-0.475	30	50	BBEA	
CC#CC(=O)NC[C@H](O)[C@H]1COC(C)(C)O1	1875369066	PBVAUPLCWOZSMB-DTWKUNHWSA-N	227.260	-0.362	30	50	BBEA	
CO[C@@H](C)C/N=C(\N)N1CCOCC1	189390331	DEEOQEQMMNFFLH-QMMMGPOBSA-N	201.270	-0.332	30	50	BBEA	
CN(C)N/C=N/CCC[C@H](N)C(=O)O	222007996	LSSAWEXAFIQVBN-ZETCQYMHSA-N	202.258	-0.727	30	50	BBEA	
C=CCN(CP(=O)(O)O)CP(=O)(O)O	3075225	BZIDMYLHMFSOPQ-UHFFFAOYSA-N	245.108	-0.255	30	50	BBEA	
CN1C[C@H](/N=C(/O)c2cnnn2C)CC1=O	328646558	HJJAINZUEJNFID-ZCFIWIBFSA-N	223.236	-0.650	30	50	BBEA	
CC#CC(=O)N1CCN(C[C@@H](C)O)[C@H](C)C1	277614367	IBYYVZLRYJITQS-GHMZBOCLSA-N	224.304	-0.077	30	50	BBEA	
CC#CC(=O)NC1CC2(CNC(=O)C2)C1	1875377193	VMRMTPWOSVJSNB-UHFFFAOYSA-N	206.245	-0.205	30	50	BBEA	
C=CCC(NC(C)=O)(C(=O)O)C(=O)O	399832	ABOLLNJXLFDZSK-UHFFFAOYSA-N	201.178	-0.393	30	50	BBEA	
COCCC(=O)ON1C(=O)CCC1=O	103641427	GDPPBYZKFKEXML-UHFFFAOYSA-N	201.178	-0.370	30	50	BBEA	in-vitro
CC#CC(=O)NC[C@@H]1CCN1C(=O)C#CC	1875274648	POPWZSKCAWLZBC-JTQLQIEISA-N	218.256	-0.250	30	50	BBEA	
COC(=O)[C@@H]1C(=O)C(C(N)=O)=C(O)C[C@H]1C	5322183	LPIIDZGXDSGVRA-XINAWCOVSA-N	227.216	-0.318	30	50	BBEA	
N#CCNC(=O)CS[C@@H]1CCS(=O)(=O)C1	701320165	YJOCAEUBYFTELV-SSDOTTSWSA-N	248.329	-0.454	30	50	BBEA	
CS(=O)(=O)OCCCCOS(C)(=O)=O	1530572	COVZYZSDYWQREU-UHFFFAOYSA-N	246.306	-0.281	30	50	BBEA	biogenic,fda
CN(C)c1ccc(/C=N/n2c(=O)[nH][nH]c2=O)cc1	6533584	GSABEPSWNUHYKE-KPKJPENVSA-N	247.258	-0.187	30	50	BBEA	
NC(N)=NCCC[C@](N)(C(=O)O)C(F)F	13533425	YEORLXJBCPPSOC-SSDOTTSWSA-N	224.211	-0.913	30	50	BBEA	in-vitro
c1cc(B2OCCCO2)ccc1B1OCCCO1	201392135	QQFCUSUMPGLERA-UHFFFAOYSA-N	245.880	-0.049	30	50	BBEA	
C=CCO[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@@H]1OC	257358635	VOZJBSHLQNCWJJ-MQIGXGKASA-N	218.249	-0.329	30	50	BBEA	
CC#CC(=O)N1CCOC[C@H]1CC(N)=O	1142402638	RQRHBLUDLLDKEP-MRVPVSSYSA-N	210.233	-0.888	30	50	BBEA	
C=C[C@H](C)Nc1c(C#N)c(=O)n(C)c(=O)n1C	301603363	LAHROBAMDQCMOY-ZETCQYMHSA-N	234.259	-0.058	30	50	BBEA	
CC#CC(=O)NC1CN(c2ccncn2)C1	871184726	WAIGTFWUFCTPQQ-UHFFFAOYSA-N	216.244	-0.195	30	50	BBEA	
COC(=O)[C@H]1C(=O)C(C(N)=O)=C(O)C[C@H]1C	5322172	LPIIDZGXDSGVRA-INEUFUBQSA-N	227.216	-0.318	30	50	BBEA	
C#C[C@](C)(O)[C@@H]1C[C@H]2C[C@H]1[C@H]1ON=C(C(N)=O)[C@H]21	245254617	BBQJOVNBTRBPSE-QHSVJNFOSA-N	248.282	-0.117	30	50	BBEA	
N#Cc1nccnc1N1CC[C@H](CO)[C@H](O)C1	1116780503	QCQDCHQAXAZDAD-PSASIEDQSA-N	234.259	-0.472	30	50	BBEA	
C[C@H]1CC(=NC(=O)c2nnn(C)n2)NO1	879329322	QXKOXEDKQRBKOD-BYPYZUCNSA-N	210.197	-0.938	30	50	BBEA	
CCOC(=O)CO/N=C(/C(=O)O)c1cc[nH]n1	2025912	HWVWHAMUHWPKPD-XYOKQWHBSA-N	241.203	-0.222	30	50	BBEA	
Nc1nccnc1/C(O)=N/C[C@@]1(O)CCOC1	330438112	BSWBDNLHODAHGA-JTQLQIEISA-N	238.247	-0.485	30	50	BBEA	
C#CCCNC(=O)c1nc2cncnc2nc1O	1875339849	AGGFTBNRIUGDJF-UHFFFAOYSA-N	243.226	-0.122	30	50	BBEA	
N#CCN(CC#N)CN(CC#N)CC#N	19319467	WJGXTAWLNPYQFI-UHFFFAOYSA-N	202.221	-0.358	30	50	BBEA	
CN1CC(=O)OB(c2ccccc2)OC(=O)C1	169810212	AISHCGVNWMRLOM-UHFFFAOYSA-N	233.032	-0.586	30	50	BBEA	in-vitro
C=CCn1c(C=O)nc2c1c(=O)n(C)c(=O)n2C	6447475	RWAGZAGJCUYTAD-UHFFFAOYSA-N	248.242	-0.568	30	50	BBEA	
CN/C(=N/C#N)NCCCCc1n[nH]c(N)n1	4256098	ZSDXPCUFDUAKJY-UHFFFAOYSA-N	236.283	-0.644	30	50	BBEA	
CCOCC/N=C1\NCCN1C1=NCCN1	96027903	IFCHMYKODLEYJV-UHFFFAOYSA-N	225.296	-0.757	30	50	BBEA	
Cc1nc(C/C(N)=N/[C@H]2CCNC2)n[nH]1	170619037	OCVIOZVDMMDIBU-ZETCQYMHSA-N	208.269	-0.625	30	50	BBEA	
Cc1n(C)c(=O)c2ccccc2[n+]1CC(N)=O	2546633	CJRBDFHIHUSXGJ-UHFFFAOYSA-O	232.263	-0.380	30	50	BBEA	
CC1=CC(=O)/C(=C/NC(N)=S)C(=O)O1	17221774	KSVJBOOJNCZPBV-HYXAFXHYSA-N	212.230	-0.267	30	50	BBEA	
CC1(C)CC(=O)C(=CNC[C@H](O)CO)C(=O)C1	100446513	CKPVWCRKEODPEZ-QMMMGPOBSA-N	241.287	-0.229	30	50	BBEA	
CC(=O)C(C(C)=O)=C(N)N1CCN(C)CC1	22107596	ZCXNGXFGUSCKRE-UHFFFAOYSA-N	225.292	-0.418	30	50	BBEA	
Cc1ccccc1B1OC(=O)CN(C)CC(=O)O1	170162952	YSHPENZDVGWTJJ-UHFFFAOYSA-N	247.059	-0.278	30	50	BBEA	
C=CCO[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1OC	43199077	VOZJBSHLQNCWJJ-SQQIUAQRSA-N	218.249	-0.329	30	50	BBEA	
COC[C@H](O)[C@H](OC)[C@H](OC)[C@@H](C=O)OC	5273889	LMWNQPUYOLOJQP-QCLAVDOMSA-N	236.264	-0.762	30	50	BBEA	biogenic
CC#CC(=O)N[C@H](CO)c1ccnn1C	1875369638	ABPMIOKMMPRLGJ-MRVPVSSYSA-N	207.233	-0.407	30	50	BBEA	
N#CCNC(=O)CS[C@H]1CCS(=O)(=O)C1	701320166	YJOCAEUBYFTELV-ZETCQYMHSA-N	248.329	-0.454	30	50	BBEA	
CC#CC(=O)NCC1CN(C(=O)COC)C1	1875370089	BGTFCUVNLDCRHH-UHFFFAOYSA-N	224.260	-0.769	30	50	BBEA	
N#Cc1c(N)nn2c(=O)c(C3CC3)n[nH]c12	100160055	YULDPUDVVVYPEU-UHFFFAOYSA-N	216.204	-0.251	30	50	BBEA	
CC#CC(=O)N1CCS(=O)(=O)C[C@@H](C)C1	1321272565	CRGAYAKYKHAVDD-VIFPVBQESA-N	229.301	-0.097	30	50	BBEA	
N#CC1CN(C(=O)c2ccc(C(N)=O)[nH]2)C1	1329010023	YHSWLWWWCWTODL-UHFFFAOYSA-N	218.216	-0.291	30	50	BBEA	
CN(C)c1nc(C#N)nc(N2CCOCC2)n1	807704	LOMFFYFUFHZDLX-UHFFFAOYSA-N	234.263	-0.354	30	50	BBEA	aggregator
CC#CC(=O)N[C@@H](C)C(=O)N1CCOCC1	1775988382	IAAOEQHUWCZKSW-VIFPVBQESA-N	224.260	-0.627	30	50	BBEA	
N#Cc1ccccc1S(=O)(=O)NCC(=O)O	2615929	FFCZGKASBBKMFO-UHFFFAOYSA-N	240.240	-0.079	30	50	BBEA	
C=CCNC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1	2944197	JUNPCYAYTGWJNU-SECBINFHSA-N	246.332	-0.040	30	50	BBEA	
CN1C(=S)N[C@@H]2C[S@@+](=O)(O)C[C@@H]21	334158064	MPHDCLOHILTQCC-UHNVWZDZSA-P	207.300	-0.470	30	50	BBEA	
C=CC(=O)N1CC(OS(C)(=O)=O)C1	1776004973	VEMOOBRFGAFXOV-UHFFFAOYSA-N	205.235	-0.641	30	50	BBEA	
CC#CC(=O)N(C)C[C@@H](O)CN1CCCC1=O	1875379308	PPYVDSSOFNBQAE-SNVBAGLBSA-N	238.287	-0.549	30	50	BBEA	
C[C@]1(O)CCN(C(=O)c2cc(C#N)c[nH]2)C[C@H]1O	1565510236	AFOCTVNSRGRSLQ-PWSUYJOCSA-N	249.270	-0.156	30	50	BBEA	
C=C(C)CS(=O)(=O)N1CCn2cnnc2C1	408322557	ZWSGKTLHUBGGBG-UHFFFAOYSA-N	242.304	0.000	30	50	BBEA	
Cn1cc(C#N)cc1C(=O)NC[C@H]1CNCCO1	97172983	SFIJDXACKVMAKT-SNVBAGLBSA-N	248.286	-0.385	30	50	BBEA	
O=S1OCC2(CO1)COS(=O)OC2	1622151	UCFQFMBCPHTKRN-UHFFFAOYSA-N	228.247	-0.776	30	50	BBEA	
CS(=O)(=O)N/N=C/c1ccc(O)cc1O	431918	KFDTXTFVLXOWOE-WEVVVXLNSA-N	230.245	-0.019	30	50	BBEA	
CC#CC(=O)NC[C@@H](O)[C@H]1COC(C)(C)O1	1875369067	PBVAUPLCWOZSMB-RKDXNWHRSA-N	227.260	-0.362	30	50	BBEA	
Nc1nnnn1/N=C/c1ccc(O)cc1O	527663	XAILUTQIKSWQEJ-ONNFQVAWSA-N	220.192	-0.451	30	50	BBEA	
COCCOCC(=O)ON1C(=O)CCC1=O	100042839	STWRLXINMYHWNT-UHFFFAOYSA-N	231.204	-0.743	30	50	BBEA	
NC(N)=Nc1nc(=O)c2ccccc2[nH]1	8553156	SCPFRQBUVWIDOS-UHFFFAOYSA-N	203.205	-0.172	30	50	BBEA	biogenic
C=CCNC(=O)C(=O)NC[C@@H]1CCCO1	4832518	OZJGPFTYHBXSDQ-QMMMGPOBSA-N	212.249	-0.416	30	50	BBEA	
CN1CC(=O)OB(c2cccc(O)c2)OC(=O)C1	170161795	NZNGUMOTSLXTJB-UHFFFAOYSA-N	249.031	-0.881	30	50	BBEA	
COC1CNC(=NC[C@@H]2CCN2C)NC1	1776004289	PWGSYZFWMFKKSY-QMMMGPOBSA-N	212.297	-0.746	30	50	BBEA	
CO[C@H]1C[C@@H](C(=O)n2ncc(C#N)c2N)N(C)C1	794071162	ZJSXSSWIZDVFLK-IUCAKERBSA-N	249.274	-0.304	30	50	BBEA	
CCOC(=O)C(=O)[C@@H](C#N)C(=O)OCC	1596916	FTSVKFGREWPODP-ZCFIWIBFSA-N	213.189	-0.179	30	50	BBEA	in-vitro
C=CCNC(=O)C[C@@H]1C(=O)NCCN1C(C)C	55060949	APKHTUJMABJPSK-SNVBAGLBSA-N	239.319	-0.113	30	50	BBEA	
Cc1csc(C2=C(N)N(N)CC2=O)n1	13720888	IBQCYGFSAPGPQG-UHFFFAOYSA-N	210.262	-0.163	30	50	BBEA	
N#CCn1c(=O)n2nnnc2c2ccccc21	170614818	WXJREVPBPBNJGO-UHFFFAOYSA-N	226.199	-0.037	30	50	BBEA	
CS(=O)(=O)OC[C@H]1CCCNC1=O	201718339	KNCVKKYBEVNUTA-ZCFIWIBFSA-N	207.251	-0.511	30	50	BBEA	in-vitro
Nc1nnnn1/N=C/c1ccc(O)cc1	281760	KFHIRLBEHFSPGI-BJMVGYQFSA-N	204.193	-0.157	30	50	BBEA	
CN/C(=N\[N+](=O)[O-])NC[C@H]1CCOC1	13827802	YKBZOVFACRVRJN-ZCFIWIBFSA-N	202.214	-0.620	30	50	BBEA	in-vitro
NOC(=O)[C@@H]1C2CCC(CC2)[C@H]1C(N)=O	401629	KPWQPUDDKXATES-DWYQZRHDSA-N	212.249	-0.059	30	50	BBEA	
C#CCN(C)C1CCN(S(C)(=O)=O)CC1	121729803	VFCUCWQYVHTRKI-UHFFFAOYSA-N	230.333	-0.025	30	50	BBEA	
CNC(=S)N[C@H]1CC[S@@+](=O)(O)C1	409415316	AKOPHCSVDKGEAO-YFKPBYRVSA-P	209.316	-0.175	30	50	BBEA	
CN(C)C(n1[nH][n+](=O)c2ncccc21)=[N+](C)C	144502127	ZUVYPXDQDMOSDM-UHFFFAOYSA-N	236.279	-0.683	30	50	BBEA	in-vitro
C#CCCCN1C[C@@H]2CNC[C@]2(CO)C1	1772810775	LPHWPUVAVASRKP-NWDGAFQWSA-N	208.305	-0.087	30	50	BBEA	
CN1C(=O)CN(c2cccc(C#N)n2)CC1=O	192790120	ZQMFWJJIHVPPJQ-UHFFFAOYSA-N	230.227	-0.242	30	50	BBEA	
O=C1C=C[C@@]2(O)OCCN(CCO)C2=C1	307982	UHTNOKOFIALYMI-SNVBAGLBSA-N	211.217	-0.978	30	50	BBEA	
Cc1cc(C#N)nc(N(C)C[C@@H]2C[C@@H](O)CN2)n1	1615569925	APTGVWNMZZDILC-WDEREUQCSA-N	247.302	-0.184	30	50	BBEA	
C/C(N)=N/CCSCC[C@H](N)C(=O)O	2004483	MOLOJNHYNHBPCW-ZETCQYMHSA-N	219.310	-0.101	30	50	BBEA	investigational
C=CCO[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1OC	257358636	VOZJBSHLQNCWJJ-SOYHJAILSA-N	218.249	-0.329	30	50	BBEA	
C#C[C@H](COC)NC(=O)c1ccnc2[nH]nnc12	1775984763	VVJYIMBYUQZXMQ-SSDOTTSWSA-N	245.242	-0.269	30	50	BBEA	
Nc1nnnn1/N=C/c1ccc(O)c(O)c1	188947	PYWHKPALRYQGHA-ONNFQVAWSA-N	220.192	-0.451	30	50	BBEA	
C#CCN(CC#N)C(=O)CCC(=O)OC	253432309	YTBZGKQBVOHLGQ-UHFFFAOYSA-N	208.217	-0.075	30	50	BBEA	
C=C[C@@](C)(O)CC(=O)NCCN1CCOCC1	240333617	FEIFDIWXQGFXCW-GFCCVEGCSA-N	242.319	-0.238	30	50	BBEA	
Nc1nnnn1/N=C/c1cc([N+](=O)[O-])ccc1O	38166326	PPETWAZKRNBPRP-ONNFQVAWSA-N	249.190	-0.249	30	50	BBEA	
CN1C[C@@H](N/C(O)=N/CC2(C)COC2)CC1=O	329972971	WMLLWFRLRFULKV-QMMMGPOBSA-N	241.291	-0.243	30	50	BBEA	
CO[C@@H](C)CS(=O)(=O)N(C)CC#N	240900735	ITMQETVHGYPJEC-ZETCQYMHSA-N	206.267	-0.194	30	50	BBEA	
CC1=C[C@@]2(O)OCCN(CCO)C2=CC1=O	79737	YXMHFHWBMRABDD-LLVKDONJSA-N	225.244	-0.588	30	50	BBEA	
C[n+]1c(/C=N/NC2=NCCN2)cn2ccccc21	253387975	DEQZSQQDGFYBOE-OVCLIPMQSA-N	243.294	-0.354	30	50	BBEA	
CC(=O)N1C[C@@H]2CS(=O)(=O)C[C@@]2(C#N)C1	1335149835	HYIZTEPALBBJMM-RKDXNWHRSA-N	228.273	-0.597	30	50	BBEA	
C=C(COC(=O)C(=C)CO)C(=O)OC	222375195	DKFAZCYOXZKBEV-UHFFFAOYSA-N	200.190	-0.193	30	50	BBEA	
CC(=O)[C@H]1C(=O)OC(C)=C(C(=O)O)C1=O	1693298	ZVTPLASNCIDWSK-RXMQYKEDSA-N	212.157	-0.324	30	50	BBEA	
N#Cc1ccccc1B(O)OCCCO	169745383	YRKOHXPIDQMXKB-UHFFFAOYSA-N	205.022	-0.355	30	50	BBEA	
CS(=O)(=O)OC[C@@H]1CCCNC1=O	201718308	KNCVKKYBEVNUTA-LURJTMIESA-N	207.251	-0.511	30	50	BBEA	in-vitro
C[C@]1(C#N)CCCN(C(=O)COCC(N)=O)C1	670450949	HQLOERGFCGYAEQ-LLVKDONJSA-N	239.275	-0.359	30	50	BBEA	
CC#CC(=O)NCCN1CCn2nccc2C1	1875370191	FOLMRLMFVTWRRZ-UHFFFAOYSA-N	232.287	-0.162	30	50	BBEA	
N#CCC(=O)N1CCOC2(CCNCC2)C1	675051968	ZFDJXUFLEFSWDF-UHFFFAOYSA-N	223.276	-0.119	30	50	BBEA	
CC#CCNC(=O)N1CC(=O)N(CCOC)C1	282723944	KWNYNJWYJCQLDL-UHFFFAOYSA-N	239.275	-0.533	30	50	BBEA	
CN1C(=O)N(C)[C@](C[C@H]2CO2)(C[C@@H]2CO2)C1=O	2325702655	HUJSPBMACZLAJA-VROVMSAKSA-N	240.259	-0.173	30	50	BBEA	
C=CCNC(=S)NN1CCOCC1	5426509	MZANDQOBAWDXBP-UHFFFAOYSA-N	201.295	-0.116	30	50	BBEA	
CC(=O)N[C@@]1(C#N)CCS(=O)(=O)C1	1772797665	OMXMBPQZYXGZCL-SSDOTTSWSA-N	202.235	-0.797	30	50	BBEA	
O=C1NC(=S)NC(=O)C1=NNc1ccccc1	5819189	UKSLIDYPLMTZMJ-UHFFFAOYSA-N	248.267	-0.015	30	50	BBEA	biogenic
CC#CC(=O)N[C@@H]1COCCC1(OC)OC	912843951	LZCUXACMFAONLF-SECBINFHSA-N	227.260	-0.096	30	50	BBEA	
C#CCCCN1C[C@H]2CNC[C@@]2(CO)C1	1772810774	LPHWPUVAVASRKP-NEPJUHHUSA-N	208.305	-0.087	30	50	BBEA	
CC1(C)O[C@H]2O[C@@H]([C@H](O)CC#N)[C@H](O)[C@H]2O1	391446	GIGAVICPRJKAOT-QMGXLNLGSA-N	229.232	-0.502	30	50	BBEA	
CC1(C)O[C@H]2O[C@@H]([C@H](O)CC#N)[C@@H](O)[C@H]2O1	4530898	GIGAVICPRJKAOT-SYHAXYEDSA-N	229.232	-0.502	30	50	BBEA	
O=C1COc2nc(C#CCO)ccc2N1	39961383	LMHVWSKVTSDZBP-UHFFFAOYSA-N	204.185	-0.244	30	50	BBEA	in-vitro
C[C@H]1CN(/C(O)=N/Cc2ncn(C)n2)CCO1	329034449	BXJGVYULAAETAB-QMMMGPOBSA-N	239.279	-0.050	30	50	BBEA	
C=C1O[C@@H](n2cc(C)c(N)nc2=O)C[C@@H]1O	145917092	DUAKOBBQWLIWNO-JGVFFNPUSA-N	223.232	-0.073	30	50	BBEA	
Cc1cccc(B2OC(=O)CN(C)CC(=O)O2)c1	169810183	SHGWEHYNVYHMLA-UHFFFAOYSA-N	247.059	-0.278	30	50	BBEA	in-vitro
N#CC1(C(=O)N[C@@H]2CCC(=O)NC2=O)CCC1	167209956	BZYQZRXASUDXQP-SSDOTTSWSA-N	235.243	-0.398	30	50	BBEA	
CN(C)c1c(C#N)c(=O)n(C)c(=O)n1C	328579580	PPWGGFJIFPLDSS-UHFFFAOYSA-N	208.221	-0.978	30	50	BBEA	
C=CCNC(=O)C(=O)NCc1cccnc1	15947954	BPRWJFCEPJZRSX-UHFFFAOYSA-N	219.244	0.000	30	50	BBEA	
N#Cc1ccc(B2OCCNCCO2)cc1	514250850	WQHLDUPDKWDOJD-UHFFFAOYSA-N	216.049	-0.110	30	50	BBEA	in-vitro
CC1(C)C(=O)N(O)C(C)(C)C(=O)N1O	135789	CKULDOGZGMGAMT-UHFFFAOYSA-N	202.210	-0.007	30	50	BBEA	
N#Cc1cnn(CC(=O)N2CCN=C2O)c1	330465392	VTIISLATPYEORX-UHFFFAOYSA-N	219.204	-0.489	30	50	BBEA	
Cc1n(O)c2c([n+]1[O-])/C(=N/O)C=C/C2=N/O	100342066	AZFUMKGEAGEYSZ-VTBWALSUSA-N	224.176	-0.406	30	50	BBEA	
N#Cc1cn(N2CCCCC2)c(=O)nc1O	167820	MINGVSNUGMBYHH-UHFFFAOYSA-N	220.232	-0.058	30	50	BBEA	
CS(=O)(=O)N[C@@H]1CCN(CCC#N)C1	116888804	DSYRBWVJWZPBHO-MRVPVSSYSA-N	217.294	-0.476	30	50	BBEA	
C[C@@H](O)Cn1ccc2[nH]c(=O)c(C#N)cc2c1=O	67820879	HIKJKJHRGWVAAD-SSDOTTSWSA-N	245.238	-0.058	30	50	BBEA	
CCN(CC)CCN/C=C1/C(=O)CNC1=O	22871188	WLHLYOZNJHCHDS-CLFYSBASSA-N	225.292	-0.499	30	50	BBEA	
O=C(O)C/N=C(S)\C(S)=N/CC(=O)O	3875653	LJIPVCWBVLYNOV-UHFFFAOYSA-N	236.274	-0.188	30	50	BBEA	
C#CCOC1CN(C(=O)CN(C)C(=O)C=C)C1	1875367627	XCQBSGHUVNJPKX-UHFFFAOYSA-N	236.271	-0.509	30	50	BBEA	
CC(C)(C=O)N1CCN(C2COC2)CC1	169804443	YLAVBAIYUSJUSH-UHFFFAOYSA-N	212.293	-0.020	30	50	BBEA	in-vitro
C=CCO[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1OC	257358634	VOZJBSHLQNCWJJ-JDDHQFAOSA-N	218.249	-0.329	30	50	BBEA	
N#CCNC(=O)c1ccc2nncn2c1	338392864	KXTJDQNEVODQLU-UHFFFAOYSA-N	201.189	-0.017	30	50	BBEA	
CO[C@@H]1CN=C(N2CC[C@@H](C#N)C2)NC1	1776004098	NZXMTYASLFCBGD-QMMMGPOBSA-N	208.265	-0.194	30	50	BBEA	
C=CCNC(=O)C(=O)NCc1ccccn1	2494618	KCMMKWSEEJWZLE-UHFFFAOYSA-N	219.244	0.000	30	50	BBEA	
CC#CC(=O)NCCS(=O)(=O)N1CCCC1	888863688	XYTBJFMTYPZLJU-UHFFFAOYSA-N	244.316	-0.449	30	50	BBEA	
C=CCn1cc(CN2CC[C@H](O)[C@@H](O)C2)cn1	216108448	OZGLYLOTQFNNJT-RYUDHWBXSA-N	237.303	-0.003	30	50	BBEA	
C=CCS(=O)(=O)NC(=O)[C@@H]1COCCO1	408269059	HQPZHJDMJYRAFO-ZETCQYMHSA-N	235.261	-0.966	30	50	BBEA	
Cn1nccc1CC/N=C(/N)N1CCOCC1	242302125	YPRLBOXXYDBDBW-UHFFFAOYSA-N	237.307	-0.391	30	50	BBEA	
CC12CN3CCN(C1)CC(C)(C3)C2=NN	20791772	HPHZMSAXCXBUFZ-UHFFFAOYSA-N	208.309	-0.042	30	50	BBEA	
COC(=O)[C@H]1C(=O)C(C(N)=O)=C(O)C[C@@H]1C	5322206	LPIIDZGXDSGVRA-UJURSFKZSA-N	227.216	-0.318	30	50	BBEA	
COC(Cn1cc(C#N)c(O)nc1=O)OC	409442705	ZKTMVLRKOMGTAK-UHFFFAOYSA-N	225.204	-0.561	30	50	BBEA	
C#CCNC(=O)N1CC(n2ccnn2)C1	888093244	UJSVHQSSZIANDP-UHFFFAOYSA-N	205.221	-0.522	30	50	BBEA	
NC1=C(Cl)C(=O)C(N)=C(Cl)C1=O	1673338	QLHPOTDBWHTTBM-UHFFFAOYSA-N	207.016	-0.044	30	50	BBEA	
C=CCO[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O	257356675	JPOJNSPEUPRVLQ-ANZWQOBJSA-N	204.222	-0.984	30	50	BBEA	
N#Cc1cc(N2CCN(CC(N)=O)CC2)ccn1	283771105	OUHZWYSYGGWIAY-UHFFFAOYSA-N	245.286	-0.439	30	50	BBEA	
N#CC1(C(=O)O)CCS(=O)(=O)CC1	307122448	LSWZPNXPMVFIRH-UHFFFAOYSA-N	203.219	-0.210	30	50	BBEA	
CC1(C)O[C@H]2O[C@H]([C@H](O)CC#N)[C@H](O)[C@H]2O1	19891736	GIGAVICPRJKAOT-ANZWQOBJSA-N	229.232	-0.502	30	50	BBEA	
COC(=O)/C=C/C(=O)ON1C(=O)CCC1=O	97944266	HCMATKKCKGLMEQ-SNAWJCMRSA-N	227.172	-0.677	30	50	BBEA	
N#CCNC(=O)c1cn2cccnc2n1	162025408	SIIPOIKCLOPHPG-UHFFFAOYSA-N	201.189	-0.017	30	50	BBEA	
N/C(NC(=O)c1ccccc1)=C1\C(=O)COC1=O	100139379	AQOIMXIOTHEEEL-KTKRTIGZSA-N	246.222	-0.287	30	50	BBEA	
Nc1nnnn1/N=C/c1ccccc1O	242132	HQSBKHBBFQATAJ-BJMVGYQFSA-N	204.193	-0.157	30	50	BBEA	
O=C1NN=C(c2ccccc2O)[C@@H]1[N+](=O)[O-]	100386934	MVWNPHCNGAUCOY-QMMMGPOBSA-N	221.172	-0.129	30	50	BBEA	
O=C(NCC#CCO)Nc1ccc(C2CC2)nn1	585119381	FTWPWZBOODSGEF-UHFFFAOYSA-N	246.270	0.471	30	50	BBEA	
N#Cc1c[nH]c(C(=O)N[C@@H]2COCC[C@H]2O)c1	219412606	WZUUTNVSCDMUFZ-NXEZZACHSA-N	235.243	-0.234	30	50	BBEA	
C#CC(=O)NC[C@@H]1CCCN1S(=O)(=O)CC	1875374400	OIMIKUZIMZIKOG-VIFPVBQESA-N	244.316	-0.450	30	50	BBEA	
C#CCOC[C@H]1Cn2nc([N+](=O)[O-])nc2O1	3110225	ZFDKZDRIEIOREW-ZCFIWIBFSA-N	224.176	-0.403	30	50	BBEA	
CC#CCCN1CCN2C(=O)C(=O)NC[C@@H]2C1	156473895	ZOZPNEOQPIBDDL-SNVBAGLBSA-N	235.287	-0.958	30	50	BBEA	
C=C[C@H](O)C(=O)N1CCNC(=O)[C@@H]1CC(C)C	408522006	BNYXMHKFPJRLBW-UWVGGRQHSA-N	240.303	-0.094	30	50	BBEA	
C=CCOC[C@@H](O)CNC[C@@H](O)COCC=C	1689828	FOLUGAPHACONGE-TXEJJXNPSA-N	245.319	-0.297	30	50	BBEA	
C=CCN1C(=O)C[C@H](N2CCOCC2)C1=O	101130614	UZFXZBBRFLDPQN-VIFPVBQESA-N	224.260	-0.368	30	50	BBEA	
C#CCN(CC#N)C(=O)[C@H]1CC(=O)N(CC)C1	253417818	LYXSLKUSPILUSU-JTQLQIEISA-N	233.271	-0.160	30	50	BBEA	
CC1(C)OB(c2cnc(N)c(N)n2)OC1(C)C	170006060	RXCMBGUWEUFTMY-UHFFFAOYSA-N	236.084	-0.060	30	50	BBEA	
CC(=O)SCC(=O)ON1C(=O)CCC1=O	402703	FLCQLSRLQIPNLM-UHFFFAOYSA-N	231.229	-0.127	30	50	BBEA	in-vitro
CC1(C)O[C@@H]2O[C@H]([C@H]3CO3)[C@H](O)[C@@H]2O1	39944649	BPBJGGHUEPPCNZ-OMKQZNDVSA-N	202.206	-0.378	30	50	BBEA	
O=C1C=C[C@]2(O)OCCN(CCO)C2=C1	307981	UHTNOKOFIALYMI-JTQLQIEISA-N	211.217	-0.978	30	50	BBEA	
Cc1ccc(B2OC(=O)CN(C)CC(=O)O2)nc1	169794865	RGWXJRRHXVMIIS-UHFFFAOYSA-N	248.047	-0.883	30	50	BBEA	
c1coc(C/N=C2\NCCN2C2=NCCN2)c1	96027907	MDHPGYKJGKMFEO-UHFFFAOYSA-N	233.275	0.000	30	50	BBEA	
Oc1ccc(/C=N/Nc2nnn[nH]2)c(O)c1O	4947550	ZFRVAKGMZZQHFK-YCRREMRBSA-N	236.191	-0.238	30	50	BBEA	
O=C[C@H](O)[C@H](O)[C@H](O)COCc1ccccc1	2562345	SMERYXWDIUSMOF-TUAOUCFPSA-N	240.255	-0.515	30	50	BBEA	in-vitro
C#CCN1CCN(CC(=O)N(C)C)CC1	302739177	MMUJWMXPTAQNNT-UHFFFAOYSA-N	209.293	-0.675	30	50	BBEA	
C#CCCCC(=O)N[C@@H](CC(=O)O)C(=O)O	1875323213	BODBWXWCMYFRBE-ZETCQYMHSA-N	227.216	-0.166	30	50	BBEA	
Cc1ccc(B2OC(=O)CN(C)CC(=O)O2)cc1	169810261	XXJWDGQXUAQEKD-UHFFFAOYSA-N	247.059	-0.278	30	50	BBEA	in-vitro
NC(=O)C1(C(N)=O)O[C@@H]1c1ccc(F)cc1	436665	MRXSQRZCQIWMTN-SSDOTTSWSA-N	224.191	-0.394	30	50	BBEA	
Cn1ccnc(NC/C(O)=N/CC2CC2)c1=O	329420418	FESRHBUUPWQYRA-UHFFFAOYSA-N	236.275	0.559	30	50	BBEA	
CNC(=O)[C@@H]1CN(c2ccncc2C#N)CCO1	368382990	MGPZXDKNCGLWBR-NSHDSACASA-N	246.270	-0.096	30	50	BBEA	
C=C(C)Cn1c(=O)c(C#N)cn(CCO)c1=O	585122934	JTRSXMPXTUMICQ-UHFFFAOYSA-N	235.243	-0.550	30	50	BBEA	
Cc1nn(CCn2cc(C#N)cn2)c(=O)o1	594917672	UBANTBQMSFIJFI-UHFFFAOYSA-N	219.204	-0.087	30	50	BBEA	
C#CCCCN1C[C@H]2CNC[C@]2(CO)C1	1772810777	LPHWPUVAVASRKP-VXGBXAGGSA-N	208.305	-0.087	30	50	BBEA	
C#C[C@@H](COC)NC(=O)c1ccnc2[nH]nnc12	1775984764	VVJYIMBYUQZXMQ-ZETCQYMHSA-N	245.242	-0.269	30	50	BBEA	
CCC1(CC)C(=O)NC(=NCCCO)NC1=O	6203024	QWXJQOJZLGEOLY-UHFFFAOYSA-N	241.291	-0.223	30	50	BBEA	biogenic
CS(=O)(=O)CCn1cc(C#N)c(N)n1	123706104	NCVJZKHUDPNLBU-UHFFFAOYSA-N	214.250	-0.618	30	50	BBEA	
C=CCN1C[C@H](C(=O)NCC(=O)O)CCC1=O	534592103	ILIUVNRKMFGXTK-MRVPVSSYSA-N	240.259	-0.388	30	50	BBEA	
C=CCN1C(=O)CC(C)=C(C(N)=O)C1=O	951726632	FXXICQXZBZABHQ-UHFFFAOYSA-N	208.217	-0.267	30	50	BBEA	
COC(=O)[C@@H]1C[C@H](OC)CN1C(=O)[C@@H]1O[C@H]1C	2325893504	WOEBACMQPNZSTM-XSPKLOCKSA-N	243.259	-0.437	30	50	BBEA	
COC(=O)C[C@@H](C(=O)/C=C/N(C)C)C(=O)OC	4050599	KIYKAUVQHKCWOV-GJIOHYHPSA-N	243.259	-0.017	30	50	BBEA	
CC(=O)C(C(C)=O)=C(N)N1CCOCC1	274675	CMLMRFBGLCCOSX-UHFFFAOYSA-N	212.249	-0.333	30	50	BBEA	
C#CCN(CC(=O)NCC)S(C)(=O)=O	194642377	OFELJKFKNQSOKY-UHFFFAOYSA-N	218.278	-0.983	30	50	BBEA	
CN(C)CCNC(=O)/C(=N\O)c1ccccn1	5018106	DUZRXEWYMHBFIF-UVTDQMKNSA-N	236.275	-0.062	30	50	BBEA	
C=C(C)Cn1c(N)nc2c1c(=O)n(C)c(=O)n2C	5208458	XUWSBIFYKTUTOP-UHFFFAOYSA-N	249.274	-0.408	30	50	BBEA	
O=C(CCS)ON1C(=O)CCC1=O	142524066	UTBOEPMMEANMPS-UHFFFAOYSA-N	203.219	-0.087	30	50	BBEA	
COCCN/C(N)=N/CCCn1cccn1	170610567	LQKBLBKWPGVWGU-UHFFFAOYSA-N	225.296	-0.176	30	50	BBEA	
C=CCN1C(=O)[C@H](CC(=O)O)NC1=S	4298423	PSDKYSUVIHFRFC-YFKPBYRVSA-N	214.246	-0.268	30	50	BBEA	in-vitro
C#CCOCNC(=S)N1CCOCC1	3642774	WSQYWCZQRDIVOS-UHFFFAOYSA-N	214.290	-0.200	30	50	BBEA	
C=C/C(O)=N/CCS(=O)(=O)N1CCOCC1	328600553	YPEWGLNMJPPICQ-UHFFFAOYSA-N	248.304	-0.209	30	50	BBEA	
COC(=O)Cn1cnc(=O)c(C#N)c1C	235497	VVZLCPIGDMJYMM-UHFFFAOYSA-N	207.189	-0.404	30	50	BBEA	
CN(C)CCCNCCNC(=O)/C=N\O	5007538	ZFJVKXLXTFGCII-WQLSENKSSA-N	216.285	-0.896	30	50	BBEA	
CC#CC(=O)N[C@H]1CS(=O)(=O)C1(C)C	911454253	PQMMFROGGQQEHC-ZETCQYMHSA-N	215.274	-0.299	30	50	BBEA	
C=CCOC[C@@H](O)CNC[C@H](O)COCC=C	1689829	FOLUGAPHACONGE-RYUDHWBXSA-N	245.319	-0.297	30	50	BBEA	
O=C(ON1C(=O)CCC1=O)[C]1[CH][CH][CH][CH]1	100086726	PVJABVZDXKHIPU-UHFFFAOYSA-N	206.177	-0.001	30	50	BBEA	
Cc1ccncc1B1OC(=O)CN(C)CC(=O)O1	170177154	GBBNAGRLIVKTEN-UHFFFAOYSA-N	248.047	-0.883	30	50	BBEA	
C=CC[C@@H]1NC(=O)C[C@@H]2COCCN2C1=O	1875311109	NHHGJAXSWVPWQU-BDAKNGLRSA-N	224.260	-0.322	30	50	BBEA	
C=CCNc1c([N+](=O)[O-])c(=O)n(C)c(=O)n1C	4101032	UABXNRLTTGADEF-UHFFFAOYSA-N	240.219	-0.410	30	50	BBEA	
C[C@@H]1CC(=NC(=O)c2nnn(C)n2)NO1	879329323	QXKOXEDKQRBKOD-SCSAIBSYSA-N	210.197	-0.938	30	50	BBEA	
N#Cc1nccnc1N1CC[C@@H](CO)[C@@H](O)C1	1116780507	QCQDCHQAXAZDAD-WPRPVWTQSA-N	234.259	-0.472	30	50	BBEA	
N#Cc1ccc(N2CC[C@](O)(C(N)=O)C2)cn1	310318885	WAVYMHXHKVOBIT-LLVKDONJSA-N	232.243	-0.620	30	50	BBEA	
COC[C@H](O)CC/N=C1/N[C@@H](C)CN1C	1776004762	WUPNYWDUCHALLG-DTWKUNHWSA-N	215.297	-0.337	30	50	BBEA	
C#CCOc1ccc(-n2c(=O)[nH][nH]c2=O)cc1	95100133	IHJYYZNVZZKSCU-UHFFFAOYSA-N	231.211	-0.134	30	50	BBEA	
NC(N)=N/C(N)=N\CCc1ccccc1	5851063	ICFJFFQQTFMIBG-UHFFFAOYSA-N	205.265	-0.183	30	50	BBEA	biogenic,world
COCCOCCOCCOS(C)(=O)=O	39255382	ZMRMMAUVJFLPIV-UHFFFAOYSA-N	242.293	-0.358	30	50	BBEA	
CC#CC(=O)NCCN1CCCS1(=O)=O	764462676	MYRIHWWMARYWLK-UHFFFAOYSA-N	230.289	-0.839	30	50	BBEA	
C#CCCCN1C[C@@H]2CNC[C@@]2(CO)C1	1772810776	LPHWPUVAVASRKP-RYUDHWBXSA-N	208.305	-0.087	30	50	BBEA	
C=CCn1cnc2c1c(=O)[nH]c(=O)n2C	614666	YBOHKDKYZMHOPG-UHFFFAOYSA-N	206.205	-0.391	30	50	BBEA	biogenic
C=C[C@@H]1OCC[C@H]1C(=O)N[C@H](CO)[C@@H](C)O	822537826	MRISAPNNXJTNDU-KYXWUPHJSA-N	229.276	-0.565	30	50	BBEA	
Cc1cc(N)n(CC(=O)N2CC(C#N)C2)n1	1857707066	XZOXVQCUSPLYBM-UHFFFAOYSA-N	219.248	-0.244	30	50	BBEA	
N#Cc1nccnc1N1C[C@@H]2[C@@H](C1)C2(CO)CO	1772812790	PIRRXBAXCWXQTJ-RKDXNWHRSA-N	246.270	-0.615	30	50	BBEA	
CSCCNC(=O)[C@]1(C#N)CCNC1	591592152	NDZCVTHCUDPUSF-VIFPVBQESA-N	213.306	-0.031	30	50	BBEA	
CCOC(=O)CO/N=C(\C(=O)O)c1ccn[nH]1	4086036	HWVWHAMUHWPKPD-WQLSENKSSA-N	241.203	-0.222	30	50	BBEA	
O=C1NN=C(c2ccccc2O)[C@H]1[N+](=O)[O-]	100386931	MVWNPHCNGAUCOY-MRVPVSSYSA-N	221.172	-0.129	30	50	BBEA	
CC#CC(=O)NC[C@H]1CCCCN1CCO	1628170706	UFLVDLKHJPWPLM-LLVKDONJSA-N	224.304	-0.027	30	50	BBEA	
C#C[C@H]1C[C@H]2C=C[C@H]1n1c(=O)n(C)c(=O)n12	104288043	YRRWXSBSFKIGMF-DJLDLDEBSA-N	217.228	-0.346	30	50	BBEA	
O/C(=N/CCN1CCOCC1)N1CCCO1	328593857	RXDHYBTYKWQTKU-UHFFFAOYSA-N	229.280	-0.130	30	50	BBEA	
NCCNC(=O)c1ccc(/C=N\O)nc1	16676443	RRUSXBOQIJNRSY-MLPAPPSSSA-N	208.221	-0.422	30	50	BBEA	
COC[C@H](O)CC/N=C1/N[C@H](C)CN1C	1776004763	WUPNYWDUCHALLG-RKDXNWHRSA-N	215.297	-0.337	30	50	BBEA	
C/C(=N\n1nnnc1N)c1ccncc1	5896042	UNRPTFYFWSPEQS-WUXMJOGZSA-N	203.209	-0.077	30	50	BBEA	
C#CCN(C)S(=O)(=O)N(C)CCOC	170619222	NWUGVUSQQPGIMT-UHFFFAOYSA-N	220.294	-0.626	30	50	BBEA	
N#CC1(NC(=O)c2ccn3nnnc3c2)CC1	597249633	WXWDIFYCMJEPQQ-UHFFFAOYSA-N	228.215	-0.090	30	50	BBEA	
CO[C@H](C)C/N=C(\N)N1CCOCC1	189390352	DEEOQEQMMNFFLH-MRVPVSSYSA-N	201.270	-0.332	30	50	BBEA	
C#CCN(CC#N)C(=O)C1=COCCO1	252490900	LEKYNHCISOISRC-UHFFFAOYSA-N	206.201	-0.140	30	50	BBEA	
Cn1c([N+](=O)[O-])cnc1/C=N/NC1=NCCN1	253387980	VRVMAFPIFIEESA-UUILKARUSA-N	237.223	-0.789	30	50	BBEA	
C#C[C@@H](NC(=O)NCc1nnn(C)n1)C(C)C	225595049	OOIYYZWFEYZBKZ-MRVPVSSYSA-N	236.279	-0.333	30	50	BBEA	
N#CCN1CCC[C@](O)(C(=O)N2CCCC2)C1	408048613	ONMDFZUBYLDVQL-GFCCVEGCSA-N	237.303	-0.041	30	50	BBEA	
C[C@@H]1CN(/C(O)=N/Cc2ncn(C)n2)CCO1	329034448	BXJGVYULAAETAB-MRVPVSSYSA-N	239.279	-0.050	30	50	BBEA	
CCOC(=O)C(=O)[C@H](C#N)C(=O)OCC	2166411	FTSVKFGREWPODP-LURJTMIESA-N	213.189	-0.179	30	50	BBEA	in-vitro
C[C@@H](C#N)C(=O)N1CCN(C(=O)N(C)C)CC1	334585263	CDKWEWYUWGSQGL-VIFPVBQESA-N	238.291	-0.028	30	50	BBEA	
CS(=O)(=O)N[C@H]1CCN(CCC#N)C1	116888805	DSYRBWVJWZPBHO-QMMMGPOBSA-N	217.294	-0.476	30	50	BBEA	
C=C(C)CN1CCN(C(=O)NCC(=O)O)CC1	1506417754	BMOBMFWUGRQEJN-UHFFFAOYSA-N	241.291	-0.026	30	50	BBEA	
CN/C(=N/CCOCCO)NCc1ccco1	252537528	LNDHMMPSRXYJQJ-UHFFFAOYSA-N	241.291	-0.047	30	50	BBEA	
N#CCN1CCC[C@@](O)(C(=O)N2CCCC2)C1	408048615	ONMDFZUBYLDVQL-LBPRGKRZSA-N	237.303	-0.041	30	50	BBEA	
CCN1C(=S)N[C@@H]2C[S@@+](=O)(O)C[C@H]21	334158285	DGXSWCSHECNMIR-PHDIDXHHSA-P	221.327	-0.080	30	50	BBEA	
C#CCOC[C@H](O)CN1CCN(CC)CC1	20725194	XQFGQDVOWNGHBO-GFCCVEGCSA-N	226.320	-0.365	30	50	BBEA	
COCc1cc(C)n(CC(N)=O)c(=O)c1C#N	810890	FKFOCSRQSCJFSX-UHFFFAOYSA-N	235.243	-0.340	30	50	BBEA	
C#CCOC[C@@H]1Cn2nc([N+](=O)[O-])nc2O1	3110226	ZFDKZDRIEIOREW-LURJTMIESA-N	224.176	-0.403	30	50	BBEA	
O=c1[nH][nH]c(=O)n1/N=C/c1ccc([N+](=O)[O-])cc1	4990335	SACXHUJMDZHPBE-BJMVGYQFSA-N	249.186	-0.345	30	50	BBEA	
CC#CC(=O)NCCCN1CCCS1(=O)=O	801146766	LRLXJLYBGLGVLY-UHFFFAOYSA-N	244.316	-0.449	30	50	BBEA	
NC(=O)C1(C(N)=O)O[C@H]1c1ccc(F)cc1	436664	MRXSQRZCQIWMTN-ZETCQYMHSA-N	224.191	-0.394	30	50	BBEA	
CC1=C[C@]2(O)OCCN(CCO)C2=CC1=O	79739	YXMHFHWBMRABDD-NSHDSACASA-N	225.244	-0.588	30	50	BBEA	
CN/C(=N\[N+](=O)[O-])NC[C@@H]1CCOC1	13827799	YKBZOVFACRVRJN-LURJTMIESA-N	202.214	-0.620	30	50	BBEA	in-vitro
C=C[C@@H](O)C(=O)N1CCNC(=O)[C@H]1CC(C)C	408522005	BNYXMHKFPJRLBW-NXEZZACHSA-N	240.303	-0.094	30	50	BBEA	
CN/C(N)=N/CCNC(=O)c1ccc(O)cc1	264116505	SUPBSGYCALVSJB-UHFFFAOYSA-N	236.275	-0.344	30	50	BBEA	
C1CN2CCC1/C(=N\Nc1nnn[nH]1)C2	12343600	IKCBOJZPHTXFHV-CLFYSBASSA-N	207.241	-0.307	30	50	BBEA