smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(O)CCCc1ccc(NC(=O)CBr)cc1	29554538	VPQISAGIWQWHKV-UHFFFAOYSA-N	300.152	2.427	50	1	DEGF	
Cc1ccc(C(=O)NNC(=O)C(=O)c2c[nH]c3ccccc23)cc1	72172181	YGTJTZNJCMYVAY-UHFFFAOYSA-N	321.336	2.120	50	1	DEGF	
C[C@H]1OO[C@@H](COC(=O)C23CC4CC(CC(C4)C2)C3)[C@H]2O[C@H]21	43562034	WQAJOTDVCCODJZ-OAAVETQFSA-N	308.374	2.232	50	1	DEGF	
C[C@@]1(CS(=O)(=O)c2ccccc2)OO[C@H]2C[C@H]1C[C@H]1O[C@@]21C	141380468	KAKHQGMAZZZTOA-NZBFACKJSA-N	324.398	2.117	50	1	DEGF	
CN(C)CCSSCCNC(=O)c1ccc(O)cc1	618007622	CIOKADJRGLKWLC-UHFFFAOYSA-N	300.449	2.065	50	1	DEGF	
COC(=O)CC[C@@]1(CCl)CC(=O)c2cc(C)cc(N)c2O1	587372421	LEWQZXABNYNEJX-HNNXBMFYSA-N	311.765	2.473	50	1	DEGF	
COc1cc(NC(C)=O)ccc1C(=O)N/N=C/c1ccco1	1660525	IDFCQSUTDJUZDE-CXUHLZMHSA-N	301.302	2.011	50	1	DEGF	
COc1ccc(/C=N/NC(=O)c2cc(Cl)c[nH]2)cc1OC	64528384	DWUPRISKYTVKAC-REZTVBANSA-N	307.737	2.449	50	1	DEGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@H](C)[C@H]1CC=C(C)[C@@]12OO	2356477496	YAJUVCFYPCBUQD-AVYPAPQYSA-N	322.357	2.250	50	1	DEGF	
CC1(C)[C@H]2CC=C(/C=N\NC(=O)CCCCC(=O)NO)[C@@H]1C2	95809783	LVHPCABZUDULIG-WKUUQJLDSA-N	307.394	2.147	50	1	DEGF	
O=C(O)CN1C(=O)c2cccc3cc(N=C=S)cc(c23)C1=O	6094444	VBBIZCNBONOCLL-UHFFFAOYSA-N	312.306	2.255	50	1	DEGF	
CC1(C)C=C(CSSC[C@H](N)C(=O)O)C(C)(C)[N+]1=O	58633036	VNNWVOADERIRQA-VIFPVBQESA-O	305.445	2.056	50	1	DEGF	in-vitro
C[C@@H]1OC2(CCN(C)CC2)C/C1=N\NC(=O)c1ccccc1	26502331	WCVDAATXQGDOIT-BWVAZPDUSA-N	301.390	2.046	50	1	DEGF	
C[C@]1(O)CC[C@@H]2C[C@@H]1OO[C@]2(C)C[S@@](=O)c1ccccc1	169370603	PSIBBPZCPMVMIN-FUZBQXNDSA-N	310.415	2.434	50	1	DEGF	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@H]1CC[C@H](O)[C@@]2(C)C(=O)OC(=O)[C@H]3[C@@H]12	238779112	YKJVIMGPKWSYNI-RTINDJKDSA-N	316.397	2.456	50	1	DEGF	
CCCCCCC[C@H]1O[C@@H]1CC#CC#C[C@@H](O)[C@@H](O)CCl	100776593	BPRJTLAULHNDLP-YYIAUSFCSA-N	312.837	2.472	50	1	DEGF	endogenous,in-man
CCN/C=C1/C=C(C=O)c2c(ccc3c(C)cc(=O)oc23)C1=O	102413962	CENRCYRUIXQLPG-FLIBITNWSA-N	309.321	2.373	50	1	DEGF	
O=C(N/N=C/c1ccccc1O)c1cc2ccccc2oc1=O	42998	VCTKZWZZHFQVFV-VCHYOVAHSA-N	308.293	2.263	50	1	DEGF	
O=C(N/N=C/c1ccccc1O)c1ccc2c(c1)OCCCO2	1772625091	SUWIAFQDUZFOGI-WOJGMQOQSA-N	312.325	2.317	50	1	DEGF	
O=C(CC(=O)Nc1ccccc1)NNc1ccc([N+](=O)[O-])cc1	473117199	XZKAVEMHEWMVSY-UHFFFAOYSA-N	314.301	2.067	50	1	DEGF	
N[C@H](CCl)c1nc2cc(Br)cc(C(=O)O)c2[nH]1	587010360	JMEOFSMJDJDXEJ-ZCFIWIBFSA-N	318.558	2.262	50	1	DEGF	
CN(C)CCSSCCNC(=O)CCc1ccco1	618010004	NLBJJUWWQZYSMI-UHFFFAOYSA-N	302.465	2.271	50	1	DEGF	
Cn1c([C@H](O)CCC(=O)O)nc2ccc(NCCCl)cc21	299854204	VZDJKHIOHLIPBT-GFCCVEGCSA-N	311.769	2.122	50	1	DEGF	
O=C(N/N=C/c1ccc(O)cc1O)c1ccnc2ccccc12	473114694	OYEKRZXKSWFTTB-VXLYETTFSA-N	307.309	2.410	50	1	DEGF	
CC[C@@]1([C@@H](Cl)C(=O)OC)CC(=O)c2cc(C)cc(N)c2O1	587372453	LQMVCENOINDOIP-ZFWWWQNUSA-N	311.765	2.472	50	1	DEGF	
CCOC(=O)C[C@@]1(CCl)NCCc2c1c(C(C)C)nn2C	962920235	RBBMWYIWTKYZCR-HNNXBMFYSA-N	313.829	2.077	50	1	DEGF	
COC(=O)c1ccc2nc(CCCCBr)[nH]c2n1	586972086	FZJOWYGAFBFYSH-UHFFFAOYSA-N	312.167	2.462	50	1	DEGF	
CNC(=O)Oc1ccc2c(c1)CCCN2C(=O)C(Cl)Cl	135831926	IOKCVHCGQHJGCO-UHFFFAOYSA-N	317.172	2.488	50	1	DEGF	
COc1c(F)ccc(F)c1-c1nc2ccc(C(=O)NN)cc2[nH]1	587133397	VCBVLPUGXVKFKS-UHFFFAOYSA-N	318.283	2.120	50	1	DEGF	
C=C1C[C@@H](O)[C@@H](Br)C(C)(C)[C@]12CCC(=O)[C@H]1O[C@H]12	1772589916	OUAUZXNKBWLNAL-CBLPJQPBSA-N	315.207	2.214	50	1	DEGF	
COc1cccc([C@@H]2C[C@]34OO[C@](C)(C=C3C(=O)O2)[C@@H](C)O4)c1	96934013	GRYNFECPGKDXEE-NCLSCFSKSA-N	318.325	2.445	50	1	DEGF	
Cc1sc2c(c1C)CCN[C@]2(C)CNC(=O)[C@@H](C)Cl	963029131	UFEOGEFOSYRCGT-YMTOWFKASA-N	300.855	2.469	50	1	DEGF	
COc1ccc2c3c1O[C@@H]1C=C(C=O)C[C@H]4[C@@H](C2)N(C)CC[C@@]314	169335084	XTIVAPSOXQJPHH-ZDXGLAPJSA-N	311.381	2.099	50	1	DEGF	
CC(=N)/C(C#N)=C(/O)CSc1nnnn1-c1ccccc1	101469530	KEDQTKDCSVISKR-OHLIEYPOSA-N	300.347	2.130	50	1	DEGF	
N#CCC(=O)N/N=C/c1c[nH]c2ccc(Br)cc12	1857653823	BEFLZFMWSIYTNW-FRKPEAEDSA-N	305.135	2.294	50	1	DEGF	
CCOC(=O)[C@@H]1CCC[C@H](NC(=O)N(CCCl)N=O)C1	5856953	YFDRQXFULJWHDW-ZJUUUORDSA-N	305.762	2.040	50	1	DEGF	
O=C(NN/C=C1\C=Nc2ccccc21)c1ccc2c(c1)OCCO2	13126252	NIXJQPKVTIOXDB-ACCUITESSA-N	321.336	2.449	50	3	DEGF	
CC1=NN(c2ccccc2)C(=O)/C1=C/NNC(=O)c1ccoc1C	15973661	PWZYCKICJFAOOJ-XNTDXEJSSA-N	324.340	2.129	50	1	DEGF	
Cc1cccc(OCc2nc3ccc(C(=O)NN)cc3[nH]2)c1C	587563682	HGTQWKTYADEBLB-UHFFFAOYSA-N	310.357	2.362	50	1	DEGF	
O=c1cc(NCc2ccc(Cl)c(CCl)c2)[nH]c(=O)[nH]1	28346746	WPGHQEGYMBWQQA-UHFFFAOYSA-N	300.145	2.068	50	1	DEGF	
C/C=C(/C=O)[C@H](CC=O)CC(=O)OCCc1ccc(O)cc1	34787793	VPOVFCBNUOUZGG-LZHSFKQYSA-N	304.342	2.218	50	1	DEGF	endogenous,in-man
CC(C)(NC(=O)CCl)c1nc2c(F)cnc(Cl)c2[nH]1	587009656	OUHMYSOYHTWWMM-UHFFFAOYSA-N	305.140	2.341	50	1	DEGF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@@]1(C)C[C@@H](OC(C)=O)CC(=C)[C@]21OO	238735611	HLRRWOWBMYBHLR-QZLJAVCYSA-N	322.357	2.394	50	1	DEGF	
CN(C)CCSSCCn1cc(-c2cccnc2)nn1	618012680	WLXIVAQPSNXUDD-UHFFFAOYSA-N	309.464	2.283	50	1	DEGF	
CCOCCOC(=O)/C(C#N)=C(/NCc1ccco1)SC	103224045	UPTIONOKSBCFPZ-SEYXRHQNSA-N	310.375	2.047	50	1	DEGF	
O=C(NO)N/N=C\C1=CCc2c(Cl)cc(Cl)cc2C1=O	71341183	JPKIQKKOHBBYNY-WCSRMQSCSA-N	314.128	2.333	50	1	DEGF	
O=C(Cc1cc(O)n[nH]1)N/N=C\c1cccc(Cl)c1Cl	33297505	PEWIQCXQGPNESB-UUASQNMZSA-N	313.144	2.115	50	1	DEGF	
C=C1C[C@H](O)[C@H](Br)C(C)(C)[C@]12CCC(=O)[C@@H]1O[C@H]12	2356847140	OUAUZXNKBWLNAL-ZXPJVPCYSA-N	315.207	2.214	50	1	DEGF	
O=C(O)/C(=C/P(=O)(O)O)CCCCCBr	72112959	RQSFXIJLSALLMF-VOTSOKGWSA-N	301.073	2.088	50	1	DEGF	
N#Cc1nc(Cl)cc2nc(-c3ccc4c(c3)C(=O)OC4=O)[nH]c12	586909183	WISFACKXCPTWHO-UHFFFAOYSA-N	324.683	2.461	50	1	DEGF	
O=C1[C@@H](Br)CCC[C@@]12NCCc1ccc(O)cc12	963340440	HKPLGTQCJKFIEB-JSGCOSHPSA-N	310.191	2.250	50	1	DEGF	
N[C@H](CCl)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	587010891	NYZDNQLBJIGAAI-RXMQYKEDSA-N	319.546	2.472	50	1	DEGF	
O=C(CBr)NCCCCC(=O)Nc1ccccc1	13587790	OWAUWMJACAMKQF-UHFFFAOYSA-N	313.195	2.307	50	1	DEGF	
[C-]#[N+][C@@H]1C(C)=NC2=C(C(=O)NC2)[C@@H]1c1ccc2n[nH]c(C)c2c1	169703232	PYYVVGWOCLORHM-GOEBONIOSA-N	305.341	2.101	50	1	DEGF	
CCOC[C@]1(CCl)NCCc2ccc(C(=O)N(C)C)cc21	962920658	CJACWQQBODVHIT-INIZCTEOSA-N	310.825	2.005	50	1	DEGF	
Cn1ccnc1[C@@H]1C(C#N)=C(N)Oc2c1ccc1cccnc21	1857621498	QHEBQRGOFDZPHI-ZDUSSCGKSA-N	303.325	2.186	50	1	DEGF	
CN(C)CCOc1ccc(C(=O)N/N=C/c2ccccc2)cc1	1772630957	UBSGEIHSOFXGJE-XMHGGMMESA-N	311.385	2.391	50	1	DEGF	
O=C(CCl)C1=C/C(=C/NNc2ccc([N+](=O)[O-])cc2)N=C1	15953214	RGWWPUXWAQXKHF-FLIBITNWSA-N	306.709	2.171	50	3	DEGF	
C/C(=N\NC(=O)c1cccc(Br)c1)c1cnccn1	28964337	YJFMKPZNZLUFAX-RQZCQDPDSA-N	319.162	2.393	50	1	DEGF	
CN(C)CCSSCCNC(=O)c1ccc2cc[nH]c2n1	618017247	IFOQYYXEPIIXDP-UHFFFAOYSA-N	324.475	2.236	50	1	DEGF	
C=C1C(=O)O[C@H]2C[C@@]3(C)[C@H](OC(C)=O)CCC(=C)[C@]3(OO)C[C@H]12	238749734	VAVVMMAWZUQKLQ-SSOQLKFYSA-N	322.357	2.394	50	1	DEGF	
O=C(NO)N/N=C/c1coc2c(Cl)cc(Cl)cc2c1=O	27424321	BZDMXHKZYDDQEV-LZWSPWQCSA-N	316.100	2.122	50	1	DEGF	
Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1NC(=O)[C@@H](C)Cl	587649176	KQTOGSVAJANBAI-SSDOTTSWSA-N	314.794	2.446	50	1	DEGF	
N[C@@H](N=O)c1ccc2nc(-c3ccc4c(c3)C(=O)OC4=O)[nH]c2c1	586907187	UITNRBIQUXZKBE-ZDUSSCGKSA-N	322.280	2.264	50	1	DEGF	
C[C@](N)(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O	1558093	FZMFZUVMIYPKNS-AWEZNQCLSA-N	319.232	2.315	50	1	DEGF	
Cc1ccc(/C=N/NC(=O)Cn2c(=O)oc3ccc(C)cc32)cc1	28868911	VBIZOGPRPREISP-VXLYETTFSA-N	323.352	2.362	50	1	DEGF	
CN1[C@H](OO)CCO[P@]1(=O)N(CCCl)CCCl	263633091	WFYRJCRAKJDMNE-RBHXEPJQSA-N	307.114	2.042	50	1	DEGF	
CN(C)CCSSCCNC(=O)c1ccc2c[nH]nc2c1	618009561	ZSHHZVJDDPJMTO-UHFFFAOYSA-N	324.475	2.236	50	1	DEGF	
O=C1OC(=O)c2cc(-c3nc4cccc(C(=O)O)c4[nH]3)ccc21	586906741	PLBGDPBIJJOMJH-UHFFFAOYSA-N	308.249	2.239	50	1	DEGF	
O=C(N/N=C\c1ccc2nccnc2c1)c1cccc([N+](=O)[O-])c1	33687387	APZQDLAYYOUJQS-GRSHGNNSSA-N	321.296	2.302	50	1	DEGF	
O=C(O)CCCCCCC(=O)N/N=C/c1ccccc1[N+](=O)[O-]	95809344	HMWFTEZUXSBDPP-LFIBNONCSA-N	321.333	2.470	50	1	DEGF	
CCCCc1n[nH]c2c1C1(CCN(CC)CC1)C(C#N)=C(N)O2	4010288	JLGGQZZKDCNPLT-UHFFFAOYSA-N	315.421	2.192	50	1	DEGF	
C=CCNC(=O)[C@@]12CC[C@](C)(C(=O)[C@@H]1Br)C2(C)C	102974436	JRRPIBNLDTXMLD-CUOATXAZSA-N	314.223	2.448	50	1	DEGF	
CN(C)c1cccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)c1	40935578	SXPYOHZKQTXQJA-OQLLNIDSSA-N	318.358	2.486	50	1	DEGF	
NNC(=O)c1cc(-c2ccccc2)nn1-c1ccc([N+](=O)[O-])cc1	957895608	KJGNOUSSMDCWAM-UHFFFAOYSA-N	323.312	2.051	50	1	DEGF	
O=C1Nc2ccc(F)cc2/C1=N/NC(=O)c1ccc(F)cc1	6672804	SRUYITHYKWVOOU-UHFFFAOYSA-N	301.252	2.051	50	1	DEGF	
CN1C=CC2=C(C#N)[C@@H](N)C(C#N)(C#N)[C@H](c3ccccc3)[C@H]2C1	36383700	PFPORCXOCGBIOO-RCCFBDPRSA-N	315.380	2.040	50	3	DEGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(/C(C#N)=C/N(C)C)O2	587371521	GCSUMVXDDVMARO-YCABEKBOSA-N	319.792	2.489	50	1	DEGF	
COc1ccc2c3c1O[C@H]1C=C(C=O)C[C@H]4[C@@H](C2)N(C)CC[C@]314	27725359	XTIVAPSOXQJPHH-QMYADUOMSA-N	311.381	2.099	50	1	DEGF	
CC(C)(C)[Si](C)(C)OC[C@@H]1C=C[C@H](n2ccc(=O)[nH]c2=O)O1	170069553	FLRIWZYQDCAULI-WCQYABFASA-N	324.453	2.012	50	1	DEGF	
CCOC(=O)C[C@]1(CCl)CC(=O)c2cc(C)cc(N)c2O1	587372191	KACZBOARINYJIA-HNNXBMFYSA-N	311.765	2.473	50	1	DEGF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@H]1CC[C@H](O)[C@]2(C)C(=O)OC(=O)[C@H]3[C@H]12	2356684799	YKJVIMGPKWSYNI-YWEVGUOFSA-N	316.397	2.456	50	1	DEGF	
CC1=CC=C[C@H]2N=C(SSC3=N[C@H]4C=CC=C[C@@H]4N3)N[C@H]12	27191829	YBQXXFCTYJCMJZ-WUHRBBMRSA-N	316.455	2.403	50	1	DEGF	
C[C@H](C(=O)NNC(=O)NO)c1cccc(Cc2ccccc2)c1	84604343	MPXKBEZDKVQBAY-LBPRGKRZSA-N	313.357	2.101	50	1	DEGF	
C[C@@]12O[C@H]1C[C@@H]1C[C@@H]2OO[C@@]1(C)CS(=O)(=O)c1ccccc1	141380813	KAKHQGMAZZZTOA-AKSVOJBYSA-N	324.398	2.117	50	1	DEGF	
CCOC(=O)C[C@@]1(CCl)CC(=O)c2cc(C)cc(N)c2O1	587372196	KACZBOARINYJIA-OAHLLOKOSA-N	311.765	2.473	50	1	DEGF	
C=C1CCC[C@]2(COC(C)=O)C[C@@H]3OC(=O)[C@H](C)[C@@H]3C[C@@]12OO	2356485605	NBDSLJJVKIEFJQ-RZQILNRJSA-N	324.373	2.476	50	1	DEGF	
C[C@@H]1CC[C@H]2CCO[C@@H]3O[C@@]4(CCC(=O)O)CC[C@@H]1[C@@]23OO4	43381890	YLDGIEOYWCXMIM-VXSASIQLSA-N	312.362	2.467	50	1	DEGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(/C(C#N)=C\N(C)C)O2	587371516	GCSUMVXDDVMARO-CLOOOTJHSA-N	319.792	2.489	50	1	DEGF	
CCOc1cc(NC(C)=O)ccc1C(=O)N/N=C/c1ccco1	1094130	PHJHDIIHHLEKIE-LICLKQGHSA-N	315.329	2.401	50	1	DEGF	
CC1=NN(CC(=O)N/N=C(\C)c2ccc(Cl)cc2)C(=O)CC1	103220066	ICVZBBSFUACTGV-GZTJUZNOSA-N	320.780	2.179	50	1	DEGF	
O=C(O)c1ccc2nc(-c3ccc4c(c3)C(=O)OC4=O)[nH]c2c1	586906858	RURBQQOBGIPZCN-UHFFFAOYSA-N	308.249	2.239	50	1	DEGF	
CC(=O)[C@@H]1C[C@H]2[C@](O)([C@H]1O)[C@@H](C(C)C)CC[C@@]2(C)N=C=S	2356484672	CZXKCKSITMMTPE-FBRBKTQXSA-N	311.447	2.231	50	1	DEGF	
COc1ccc(Cl)cc1C#Cc1ccc(CC(=O)NN)cc1	587905718	FXKWPDVTPITMMT-UHFFFAOYSA-N	314.772	2.281	50	1	DEGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CNC(=O)[C@H](C)Cl)O2	587374579	YVHYRCILXNOEHE-BJOHPYRUSA-N	310.781	2.045	50	1	DEGF	
C[C@H]1OC2(CCN(C)CC2)C/C1=N\NC(=O)C1CCCCC1	26505718	QJBCBXQJNXAJTJ-MIKWNVPKSA-N	307.438	2.312	50	1	DEGF	
CCN(CC)C1=CC(=O)/C(=C/NNC(=O)c2ccoc2C)C=C1	13123315	LBMCFYRKKZWGSA-ACCUITESSA-N	315.373	2.071	50	3	DEGF	
C[C@H]1OC2(CCN(C)CC2)C/C1=N\NC(=O)c1ccccc1	26502334	WCVDAATXQGDOIT-MIKWNVPKSA-N	301.390	2.046	50	1	DEGF	
CCN1CC[C@@]2(OC)OC(N)=C(C#N)[C@@H](c3cccs3)[C@@H]2C1	71294901	PBXKODXJCSTLDO-JGGQBBKZSA-N	319.430	2.240	50	1	DEGF	
C/C(=N/NC(=O)c1cccc(C)c1)c1c(O)cc(C)oc1=O	13111120	PLNHTCOKIGJEIU-BOPFTXTBSA-N	300.314	2.116	50	1	DEGF	
CCOCCOC(=O)/C(C#N)=C(\NCc1ccco1)C(C)C	35329411	WZASWCXMQHHJJZ-PFONDFGASA-N	306.362	2.383	50	1	DEGF	
C=C1C(=O)O[C@@H]2/C=C(/COC(C)=O)CC/C=C(/C=O)CC[C@@H]12	14498614	PJAUFUQXFIQLKB-CFLWMBFJSA-N	304.342	2.273	50	1	DEGF	
CC[C@H](C)C(=O)O[C@]1(C)C(=O)C(C)=C(OC)C(OO)=C1OC	2356805206	ZPXWTIVGKXEBNM-VXJOIVPMSA-N	314.334	2.185	50	1	DEGF	
O=C(CCCCC(=O)N/N=C/c1ccc2ccccc2c1)NO	95809392	HRSCOYQTMRUWRO-LDADJPATSA-N	313.357	2.356	50	1	DEGF	
NCCSSCCNC(=O)c1cc(-c2ccccc2)no1	618008068	XVKLQGBQQHUSLN-UHFFFAOYSA-N	323.443	2.412	50	1	DEGF	
O=C(NNc1ccc([N+](=O)[O-])cc1)C(=O)c1c[nH]c2ccccc12	13781211	PBWCWICQJUAIEY-UHFFFAOYSA-N	324.296	2.402	50	1	DEGF	
C=CCC1=CC=C/C(=C\NNC(=O)CNc2ccccc2)C1=O	15974542	SQBDWRZDCHCRAQ-NTCAYCPXSA-N	309.369	2.245	50	3	DEGF	
COc1ccc2c3c1O[C@@H]1C=C(C=O)C[C@@H]4[C@@H](C2)N(C)CC[C@@]341	253713867	XTIVAPSOXQJPHH-NPNMTCQASA-N	311.381	2.099	50	1	DEGF	
Cc1ccc(S(=O)(=O)N[C@H](C(=O)CCl)C(C)C)cc1	3610998	NCKHHRVMFVHPET-ZDUSSCGKSA-N	303.811	2.106	50	1	DEGF	
COC(=O)CCCCCCC[C@H]1C(=O)C[C@@H](O)[C@H]1/C=C/C=O	33820412	HJQXDNVSMCDIJM-ZDWKBBQVSA-N	310.390	2.211	50	1	DEGF	
Nc1ccccc1C(=O)NNC(=O)c1ccc(-n2cccc2)cc1	1772634833	ZVRHOWHEUNEQJY-UHFFFAOYSA-N	320.352	2.134	50	1	DEGF	
N[C@H](CCl)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1	587010262	HTRAKVIJFKPORJ-UWTATZPHSA-N	300.071	2.215	50	1	DEGF	
CCCCCCCC(=O)NN/C(C)=C1/C(=O)C=C(C)OC1=O	103999991	ZKJBGDQRXHGPCS-QINSGFPZSA-N	308.378	2.271	50	3	DEGF	
O=C(N/N=C/c1cccs1)c1cc2c(cc1[N+](=O)[O-])OCO2	28821124	UKDYVFCVQBRXGJ-MKMNVTDBSA-N	319.298	2.149	50	1	DEGF	
CC(=N)/C(C#N)=C(/O)CSc1nnnn1-c1ccc(C)cc1	101655330	JJFXFYXVKYVMGR-VDWIOVNSSA-N	314.374	2.438	50	1	DEGF	
C=C(CCl)[C@@H]1CC[C@@]2(C)OC3=C(C[C@H]12)C(=O)[C@@]1(O)CO[C@H]3C1	2356341671	ULIMJJCKZUDUCO-QALIKGEPSA-N	324.804	2.343	50	1	DEGF	
CC(=O)O[C@@H]1CC(C=O)=CCCC(C)=C[C@@H]2OC(=O)[C@@H](C)[C@H]21	2356580256	NMOWIJYBUWYSLF-DANNLKNASA-N	306.358	2.351	50	1	DEGF	
CC12OOC(C)(OO1)C2CCC(=O)NCCc1ccccc1	95553774	NKYSLQONGKNBQM-UHFFFAOYSA-N	307.346	2.098	50	1	DEGF	
CC(C)N1C(=O)[C@@H]2SS[C@H]1C(=O)N2Cc1ccccc1	1857546909	KLGVUHJWOIDCED-KBPBESRZSA-N	308.428	2.313	50	1	DEGF	
C=C1C(=O)O[C@H]2C3=C(CC[C@@]3(C)OO)[C@@H](C)C[C@H](OC(C)=O)[C@@H]12	238770933	GULZLZFYSZWJEZ-FJJDRFSXSA-N	322.357	2.394	50	1	DEGF	
CC=C(C=O)[C@@H](CC=O)CC(=O)OCCc1ccc(O)cc1	2356635293	VPOVFCBNUOUZGG-HNNXBMFYSA-N	304.342	2.218	50	1	DEGF	
Cc1ccc([C@H]2[C@H](Cl)C(=O)N2NC(=O)c2ccncc2)cc1	103296953	YGRBMKMKAMXYSQ-KBPBESRZSA-N	315.760	2.226	50	1	DEGF	
CC[C@]1([C@@H](Cl)C(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587418574	UDYGDZKVCDUIPK-OOVXXXAESA-N	324.760	2.372	50	1	DEGF	
COC(=O)c1cccc2nc(-c3ccc4c(c3)C(=O)OC4=O)[nH]c12	586906136	JUAZGPALMPKZLD-UHFFFAOYSA-N	322.276	2.327	50	1	DEGF	
C[C@H]1OO[C@@H](COC(=O)C23CC4CC(CC(C4)C2)C3)[C@@H]2O[C@H]12	43552920	WQAJOTDVCCODJZ-CBGKQGBNSA-N	308.374	2.232	50	1	DEGF	
O=C(N/N=C1/c2cccnc2-n2cccc21)c1ccc(O)cc1	1857648917	APLZADBXDLMGIW-CYVLTUHYSA-N	304.309	2.074	50	1	DEGF	
CN(C)N1C(N)=C(C#N)[C@H](c2ccsc2)C2=C1CCCC2=O	4184394	VKZLHRFERVFWBJ-AWEZNQCLSA-N	314.414	2.325	50	3	DEGF	
C=C1C(=O)O[C@@H]2C[C@]3(COC(C)=O)CCCC(=C)[C@]3(OO)C[C@@H]12	2356471393	VQRSIAHNFORBNJ-HDEZJCGLSA-N	322.357	2.396	50	1	DEGF	
COc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1N	40955234	FLNCLGVQRZMRKP-VIZOYTHASA-N	320.330	2.011	50	1	DEGF	
C=C1C(=O)O[C@H]2C=C(COC(C)=O)CCC=C(C=O)CC[C@H]12	2356477162	PJAUFUQXFIQLKB-CVEARBPZSA-N	304.342	2.273	50	1	DEGF	
C=C1C(=O)O[C@@H]2C[C@]3(COC(C)=O)CCCC(=C)[C@@]3(OO)C[C@H]12	2356471394	VQRSIAHNFORBNJ-JHNDHUHGSA-N	322.357	2.396	50	1	DEGF	
O=C1O[C@](CCCl)(c2ccccc2)C[C@@H]1CN1CCOCC1	31840357	VBYWZGXAXGJREC-PBHICJAKSA-N	323.820	2.406	50	1	DEGF	
O=C(N/N=C/c1ccc(F)cc1)c1snnc1C(F)(F)F	103181515	CKRSOORESSIECF-FZSIALSZSA-N	318.255	2.460	50	1	DEGF	
NNC(=O)c1ccc2nc(-c3cncc(C(F)(F)F)c3)[nH]c2c1	587114968	BDHHDCGJMBTDRG-UHFFFAOYSA-N	321.262	2.247	50	1	DEGF	
NNC(=O)c1ccc2nc(CNc3ccccc3Cl)[nH]c2c1	587061696	HTMGVXAKVHKMJX-UHFFFAOYSA-N	315.764	2.432	50	1	DEGF	
O=C(N/N=C/c1c(Cl)cccc1Cl)N1CCOCC1	169332774	DDUPWMSQUJAZHF-OVCLIPMQSA-N	302.161	2.369	50	1	DEGF	
CC(=O)NC[C@@H]1O[C@H](CCC=C(C)C(C)=CC=O)[C@H](C)C[C@@H]1O	2356754914	SFLJQCLAPBTFNR-SPUZQDLCSA-N	323.433	2.149	50	1	DEGF	
CN(C)CCSSCCCNC(=O)c1ccc(C#N)nc1	618017285	MDTLVKZDDMFAQQ-UHFFFAOYSA-N	324.475	2.016	50	1	DEGF	
C[C@@]1(CS(=O)(=O)c2ccccc2)OO[C@H]2C[C@@H]1C[C@H]1O[C@@]21C	169370676	KAKHQGMAZZZTOA-YPUPRDRTSA-N	324.398	2.117	50	1	DEGF	
COc1ccc(Cl)cc1C#Cc1csc(C(=O)NN)c1	587918855	LPGCIXGANNQNMZ-UHFFFAOYSA-N	306.774	2.413	50	1	DEGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C=C(CCl)OCC1=O)O2	587374880	KECMDFCXRAPGFK-OAHLLOKOSA-N	307.733	2.003	50	1	DEGF	
CC1=C(C=O)[C@@H](CC=O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)C1	238770898	CAVGIUNRQKBMHM-CFUSNMPFSA-N	314.337	2.442	50	1	DEGF	
CCOC(=O)/C(C#N)=C1\SCC(=O)N1c1ccccc1F	1857773836	JGWAISASUJXNAJ-LCYFTJDESA-N	306.318	2.204	50	1	DEGF	
Cc1cc(NC(=O)NCCSSCCN(C)C)no1	618007537	BLZWSMHHQDKYQQ-UHFFFAOYSA-N	304.441	2.048	50	1	DEGF	
C=C1C(=O)O[C@@H]2CC(=C)[C@]3(OO)CCC(=C)[C@@H]3[C@H](OC(C)=O)[C@@H]12	2356553388	YBSZYUFWTJJIME-JRBZFYFNSA-N	320.341	2.170	50	1	DEGF	
CC(C)Oc1cccc(NCC(=O)N/N=C/c2ccncc2)c1	201286589	GCACZVVZZDBXDI-RGVLZGJSSA-N	312.373	2.431	50	1	DEGF	
O=C(N/N=C/c1cccc(O)c1)c1cc2ccccc2oc1=O	103264173	XPHAAZPZTZJYMH-VCHYOVAHSA-N	308.293	2.263	50	1	DEGF	
[C-]#[N+][C@@H]1C(C)=NC2=C(C(=O)NC2)[C@H]1c1ccc2n[nH]c(C)c2c1	169703234	PYYVVGWOCLORHM-GDBMZVCRSA-N	305.341	2.101	50	1	DEGF	
COCC(C=O)=CCCC1=C[C@@H](c2cc(O)ccc2O)OC1=O	2356524586	KVJZTPHJCIMWTR-INIZCTEOSA-N	318.325	2.174	50	1	DEGF	
O=C(Cc1cc(O)n[nH]1)N/N=C\C(Cl)=C\c1ccccc1	33324422	FBZXVLKGAAWMCE-FQNAJYJGSA-N	304.737	2.040	50	1	DEGF	
O=[N+]([O-])c1cc2nc(CBr)[nH]c2cc1[N+](=O)[O-]	586972262	KZYWVSCXEHRSGP-UHFFFAOYSA-N	301.056	2.274	50	1	DEGF	
Cn1c([C@@H](O)CCC(=O)O)nc2ccc(NCCCl)cc21	299854205	VZDJKHIOHLIPBT-LBPRGKRZSA-N	311.769	2.122	50	1	DEGF	
COc1ccc(CNNC(=O)c2cc3ccccc3[nH]2)cc1O	1857575716	MJMAOOHGHYDPGT-UHFFFAOYSA-N	311.341	2.317	50	1	DEGF	
CCOCCOC(=O)/C(C#N)=C(/NCc1ccoc1)SC	103220641	SWURPKCRMFDCSA-SEYXRHQNSA-N	310.375	2.047	50	1	DEGF	
O=C(N/N=C/c1ccc(O)cc1O)c1nccc2ccccc12	473111538	BNKSZQOUZWODTM-VXLYETTFSA-N	307.309	2.410	50	1	DEGF	
O=C1C=CC(=CNNC(=O)c2csc3c2CCCC3)C=C1	13126328	FRZALLJOONFBRO-UHFFFAOYSA-N	300.383	2.440	50	3	DEGF	
C/C=C(\C=O)[C@H](CC=O)CC(=O)OCCc1ccc(O)cc1	15217445	VPOVFCBNUOUZGG-FOGCTLQKSA-N	304.342	2.218	50	1	DEGF	endogenous,in-man
CC(C)(C)c1ccc(NC(=O)Nc2ccc(B(O)O)cc2)cc1	653708073	ZYMBURAVXQJKJE-UHFFFAOYSA-N	312.178	2.308	50	1	DEGF	
COc1ccc([C@@H](C)NNC(=O)c2ccncc2)c(OC)c1	1856527	GEQQTRPYXXTMRI-LLVKDONJSA-N	301.346	2.094	50	1	DEGF	
O=[N+]([O-])OC[C@@H](CSSc1ccccc1)O[N+](=O)[O-]	34041070	BQSLMKAILSJNEF-QMMMGPOBSA-N	306.321	2.212	50	1	DEGF	
N#CC1=C(N)N=C2SC(=S)NN2[C@@H]1c1ccc(Cl)cc1	1857763495	YHIHJZOTCJCORO-SECBINFHSA-N	321.818	2.283	50	1	DEGF	
COC(=O)[C@H](OC(=O)c1ccccc1)[C@H](C)Br	36387615	JMOOMMAKKPYTJK-WCBMZHEXSA-N	301.136	2.168	50	3	DEGF	
Cc1noc(-c2ccc(N3C[C@@H](CN=C=S)OC3=O)cc2)n1	219753236	RKVWYXTXEMTMLQ-GFCCVEGCSA-N	316.342	2.473	50	1	DEGF	
COc1cccc([C@H]2C[C@]34OO[C@](C)(C=C3C(=O)O2)[C@@H](C)O4)c1	96934015	GRYNFECPGKDXEE-AIPUMIGSSA-N	318.325	2.445	50	1	DEGF	
O=C(Cc1ccccc1)NN1C(=O)[C@H](Cl)[C@@H]1c1ccccc1	1632054	AMRYZKMLZXCTLW-CVEARBPZSA-N	314.772	2.451	50	1	DEGF	
C/C(=N\NC(=O)c1ccncc1)c1cccc(CN(C)C)c1O	103242056	OUEHAISTLUWCOF-XDHOZWIPSA-N	312.373	2.003	50	1	DEGF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OO)C(COC(C)=O)=C3C[C@H]12	238781764	ZAOVUVVHBJNSPP-BNGXUDDSSA-N	322.357	2.396	50	1	DEGF	
CCOc1ccc2c(NNC(=O)c3cnccn3)cc(C)nc2c1	71341554	ZBFDHLBANYDXKD-UHFFFAOYSA-N	323.356	2.489	50	1	DEGF	
CCOC1=C/C(=C2\C(C#N)=C(N)NC3=C2CCCC3)C=CC1=O	103919044	JHRWUSYSMOAQNQ-BOPFTXTBSA-N	309.369	2.467	50	3	DEGF	
Cc1ccc2c(c1)sc(=N)n2CCSS(=O)(=O)O	101889078	USJSKUZJSBHHGL-UHFFFAOYSA-N	304.418	2.027	50	1	DEGF	
O=NC=C1C=CN(CCOCCOCCOCCCl)C=C1	198272212	GEDIHGINOGZWBE-UHFFFAOYSA-N	316.785	2.268	50	1	DEGF	
C=C1C(=O)O[C@@H]2/C=C(\COC(C)=O)CC/C=C(/C=O)CC[C@@H]12	238780026	PJAUFUQXFIQLKB-WEIIRPTPSA-N	304.342	2.273	50	1	DEGF	
CC(=O)N/N=c1\sc2cc(OC(F)(F)F)ccc2n1C	101635537	PINBTIXKIMTDHZ-YBEGLDIGSA-N	305.281	2.090	50	1	DEGF	
C[C@]1(O)CC[C@H]2C[C@@H]1OO[C@]2(C)C[S@@](=O)c1ccccc1	169370605	PSIBBPZCPMVMIN-YAUQQCODSA-N	310.415	2.434	50	1	DEGF	
O=C1Nc2c(O)cccc2C1=NNC(=O)c1cc2ccccc2o1	1857592580	ITKVNXNRJGCYBG-UHFFFAOYSA-N	321.292	2.225	50	1	DEGF	
OB(O)c1cccc(/N=N/c2c(O)cc(O)c3ccccc23)c1	170057369	JAULTIXRKQKBOH-VHEBQXMUSA-N	308.102	2.346	50	1	DEGF	
O=C(NNC(=S)Nc1ccc2c(c1)CCCO2)c1ccco1	221549326	BKSKRLBAZVTELV-UHFFFAOYSA-N	317.370	2.236	50	1	DEGF	
COc1cncc([C@@H]2C(C#N)=C(N)Oc3cc(OC)ccc32)c1	34041196	UVYHDBQIQHRZPW-INIZCTEOSA-N	309.325	2.317	50	1	DEGF	
O=C(N/N=C/c1cc(O)ccc1O)c1ccc2ccccc2n1	473113714	KJEHDCWWYDBVBY-VCHYOVAHSA-N	307.309	2.410	50	1	DEGF	
O=C(N/N=C/c1cccs1)c1c[nH]c2c(F)cccc2c1=O	653857943	JNFQKKPHDNYFMO-CNHKJKLMSA-N	315.329	2.493	50	1	DEGF	
CC(=O)NC[C@@H]1O[C@H](CCC=C(C)C(C)=CC=O)[C@@H](C)C[C@H]1O	2356754912	SFLJQCLAPBTFNR-HPBDAGMYSA-N	323.433	2.149	50	1	DEGF	
O=C(NO)c1ccc(C(=O)N/N=C/c2c[nH]c3ccccc23)cc1	95808971	GGKYPTJEQOQMNE-VXLYETTFSA-N	322.324	2.051	50	1	DEGF	
CN(C)S(=O)(=O)c1cccc2nc([C@H](Cl)CCl)[nH]c12	587007558	FUPWSRUJZMVQOQ-SSDOTTSWSA-N	322.217	2.332	50	1	DEGF	
O=C(NN/C=N\c1ccc(Br)cc1)c1ccncc1	73272265	QBUQJXBZTUVIMC-UHFFFAOYSA-N	319.162	2.439	50	1	DEGF	
CC(=O)C1=C(O)/C(=C(\O)Nc2ccc(Cl)cc2)C(=O)OC1=O	169336566	AGQOITZHOWPTGU-ZRDIBKRKSA-N	323.688	2.006	50	1	DEGF	
O=C(N/N=C/c1ccccc1)c1cc2c(cc1[N+](=O)[O-])OCO2	28821126	BXDKKBYLIRSZEI-LZYBPNLTSA-N	313.269	2.087	50	1	DEGF	
COc1cc(O)c2c(c1)C[C@H](C[C@H](O)C(Cl)Cl)OC2=O	2356725898	NPNMWGANXLAJPR-SCZZXKLOSA-N	321.156	2.037	50	1	DEGF	
CO[C@]1(c2cc(O)ccc2O)C=C(CCC=C(C)C=O)C(=O)O1	2356728229	CKPPQLWWWRCXHL-QGZVFWFLSA-N	318.325	2.306	50	1	DEGF	
COc1ccc2c3c1O[C@@H]1C=C(C=O)C[C@H]4[C@@H](C2)N(C)CC[C@]314	253713874	XTIVAPSOXQJPHH-XWESNNAXSA-N	311.381	2.099	50	1	DEGF	
O=C(NNc1ncnc2sc3ccccc3c12)c1cnccn1	1772620378	JVPHBQKXHJWRKX-UHFFFAOYSA-N	322.353	2.391	50	1	DEGF	
COc1ccc([C@@H](C)NNC(=O)c2ccncc2)cc1OC	1856529	RANIGMSYOXBQJX-LLVKDONJSA-N	301.346	2.094	50	1	DEGF	
O=C(NN=C(c1ccccn1)c1ccccn1)c1ccc(O)cc1	28964367	LYQPIVGGEFXCPA-UHFFFAOYSA-N	318.336	2.365	50	1	DEGF	
Cc1cc2nc(CCNC(=O)CBr)[nH]c2cc1F	586971470	SPOOAIXVNQBKNE-UHFFFAOYSA-N	314.158	2.064	50	1	DEGF	
NNC(=O)c1ccc2nc(/C=C/c3ccccc3C(=O)O)[nH]c2c1	586879300	KWYLFPHYDDIPSK-SOFGYWHQSA-N	322.324	2.035	50	1	DEGF	
COc1cc(/C(O)=C(\C#N)c2cnccn2)cc([N+](=O)[O-])c1O	1857572865	HEBAKIWXTXHKPX-LCYFTJDESA-N	314.257	2.049	50	1	DEGF	
C=C(CCl)[C@@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@@]1(O)CO[C@H]3C1	2356341670	ULIMJJCKZUDUCO-GPRZHXQZSA-N	324.804	2.343	50	1	DEGF	
O=C1OC(=O)c2cc(-c3nc4cccc([N+](=O)[O-])c4[nH]3)ccc21	586907170	TXDFDVXEXMOGRP-UHFFFAOYSA-N	309.237	2.449	50	1	DEGF	
CC(=O)Oc1ccccc1COC(=O)N(CCCl)N=O	29250387	VPNZFCIDCZJXSN-UHFFFAOYSA-N	300.698	2.471	50	1	DEGF	
CC1(C)OC[C@H]([C@H]2OC(C)(C)O[C@@H]2[C@H]2CC(=O)SS2)O1	40763990	HYMQYMAMELDDKC-YJFSRANCSA-N	320.432	2.338	50	1	DEGF	
Cc1nc2sccn2c1C(=O)NNC(=O)C1CCCCC1	653786709	SGLSPEJSGZNVOH-UHFFFAOYSA-N	306.391	2.046	50	1	DEGF	
CCCCCCC[C@H]1O[C@H]1CC#CC#C[C@H](O)[C@H](O)CCl	86035373	BPRJTLAULHNDLP-HZMVEIRTSA-N	312.837	2.472	50	1	DEGF	biogenic,in-man
O=C(N/N=C/c1cccc(O)c1O)c1ccnc2ccccc12	473112735	GDQDYSDSWGHZSC-VXLYETTFSA-N	307.309	2.410	50	1	DEGF	
C/C(=N/NC(=O)c1cc2ccccc2oc1=O)c1cccnc1	206626771	SLKCABWWBUIJEN-ODLFYWEKSA-N	307.309	2.342	50	1	DEGF	
CCN(CC)C(=S)SS(=O)(=O)c1cccc(N)c1	1860817	OHSPPTWLKKBPIV-UHFFFAOYSA-N	304.462	2.317	50	1	DEGF	
C[C@]1(C[S@@](=O)c2ccccc2)OO[C@@H]2C[C@@H]1CC[C@@]2(C)O	139560213	PSIBBPZCPMVMIN-DVEYAHPPSA-N	310.415	2.434	50	1	DEGF	
COc1ccc(/C=N/NC(=O)CCCCCCC(=O)O)c(O)c1	95809738	QJEXOUMANFMDNT-GZTJUZNOSA-N	322.361	2.276	50	1	DEGF	
O=C(CCl)Nc1ccc(-c2nc(O)cc(CCl)n2)nc1	64527140	GMVTYGJRSLQMKG-UHFFFAOYSA-N	313.144	2.160	50	1	DEGF	
CN1C[C@H](NC(=O)CCl)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	169327355	FBNNFFDSUDWVHQ-UXIGCNINSA-N	317.820	2.235	50	1	DEGF	
CCCC[C@@H](/C=N/NC(=O)NCC)NC(=O)OC(C)(C)C	28570281	UCJSDYSBRSWVAI-YAFRSCOQSA-N	300.403	2.375	50	1	DEGF	
CC/C(NNC(=O)c1ccc2c(c1)OCO2)=C1/C=CC=CC1=O	15974581	HYZSJDSMFLSYGM-OUKQBFOZSA-N	312.325	2.009	50	3	DEGF	
Nc1ccc(C(=O)NN=C(c2ccccn2)c2ccccn2)cc1	28964370	ZEWYTGSJAMEGGJ-UHFFFAOYSA-N	317.352	2.241	50	1	DEGF	
CCOC(=O)C[C@]1(CCl)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587418074	RVCAQVHODDXTCT-BDJLRTHQSA-N	324.760	2.373	50	1	DEGF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@H]1CC[C@H](O)[C@]2(C)C(=O)OC(=O)[C@@H]3[C@H]12	2356684797	YKJVIMGPKWSYNI-GINUZCMJSA-N	316.397	2.456	50	1	DEGF	
O=C1C[C@H](CCC#CCO[C@H]2CCCCO2)[S@@](=O)S1	35034084	DBZFFNJSOBKQNN-CENXUZMRSA-N	302.417	2.009	50	1	DEGF	
CC1=C(C=O)[C@@H](CC=O)[C@@H](OC(=O)C=Cc2ccc(O)cc2)C1	2356470679	CAVGIUNRQKBMHM-WBVHZDCISA-N	314.337	2.442	50	1	DEGF	
COc1c(F)cc(-c2nc3ccc(C(=O)NN)cc3[nH]2)cc1F	587135223	VQPGGSXUFKIZGF-UHFFFAOYSA-N	318.283	2.120	50	1	DEGF	
COc1cccc(N2N=C3COC(C)(C)C=C3C(C#N)=C2N)c1	13838705	ATRISOSFVBFULC-UHFFFAOYSA-N	310.357	2.300	50	1	DEGF	
CSc1cccc(NCC(=O)N/N=C/c2ccncc2)c1	201287737	HDOAZITZHWAPBC-VCHYOVAHSA-N	300.387	2.366	50	1	DEGF	
O=C(/C=C/c1ccc(F)c(Cl)c1)c1ccc(B(O)O)cc1	195209859	SBTBYBLUNGBVPC-KRXBUXKQSA-N	304.513	2.055	50	1	DEGF	
COc1c2c(cc3occc13)OC(C)(C)C/C2=N\NC(N)=O	64448126	IIHGILUWGVMZOI-RQZCQDPDSA-N	303.318	2.375	50	1	DEGF	
CC[C@]12CN(C(=O)OC)[C@@H]3[C@@H](Br)[C@@H]1CCC(=O)[C@@H]32	195515920	UFVGAMDBFNYHBQ-RQVFLQHESA-N	316.195	2.206	50	1	DEGF	
CNc1ccccc1C(=O)NCCSSCCN(C)C	618007784	IETRJYKIZJYAML-UHFFFAOYSA-N	313.492	2.401	50	1	DEGF	
CC(C)C[C@H](NC(=O)CCc1cccc2ccccc12)B(O)O	195495560	QKJSPLWXUASQON-KRWDZBQOSA-N	313.206	2.315	50	1	DEGF	
CCOC(=O)N1CCC(=NNC(=O)c2ccc(C)cc2)CC1	8043393	BPUVHUFPADEUQU-UHFFFAOYSA-N	303.362	2.333	50	1	DEGF	
O=C(N/N=C/c1cccc(F)c1O)c1ccc([N+](=O)[O-])cc1	49073384	WKQONHQLBZATOC-LZYBPNLTSA-N	303.249	2.203	50	1	DEGF	
Cc1cc2n(n1)C(N)=C(C#N)[C@@](c1cccn1C)(C(F)(F)F)N2	621477904	YGJNVVKMANETBO-CYBMUJFWSA-N	322.294	2.064	50	1	DEGF	
CC(=O)[C@@H]1C[C@@H]2[C@](C)(N=C=S)CC[C@H](C(C)C)[C@]2(O)[C@H]1O	2356484674	CZXKCKSITMMTPE-RCZWDNKTSA-N	311.447	2.231	50	1	DEGF	
N[C@H](N=O)c1ccc2nc(-c3ccc4c(c3)C(=O)OC4=O)[nH]c2c1	586907186	UITNRBIQUXZKBE-CYBMUJFWSA-N	322.280	2.264	50	1	DEGF	
C[C@@H]1CC[C@H]2[C@@](C)(F)[C@H](O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4	101656661	DNFCAWPZXQHSKM-VLYZADLOSA-N	302.342	2.279	50	1	DEGF	
CC(C)(C)OC(=O)N/N=C\c1ccc(N2CCOCC2)s1	12489080	NNFHUIRZUPTECX-GDNBJRDFSA-N	311.407	2.443	50	1	DEGF	
O=C(NO)c1cccc(C(=O)N/N=C/c2c[nH]c3ccccc23)c1	95808802	KFDYMJOQWKIPLV-VXLYETTFSA-N	322.324	2.051	50	1	DEGF	
CCCC[C@@H](/C=N/NC(=O)N(C)C)NC(=O)OC(C)(C)C	28570899	WQVZBGTWSAAGAG-KBVGCWLLSA-N	300.403	2.327	50	1	DEGF	
Cc1cccc(OCC(=O)N/N=C\c2ccccc2C(=O)O)c1	12488365	TYSIYZIFYWPUGQ-ZDLGFXPLSA-N	312.325	2.222	50	1	DEGF	
Cc1nn(-c2ccccc2)c2nc(CCl)n(CC#N)c(=O)c12	653818640	MHRDQEBECFHPQJ-UHFFFAOYSA-N	313.748	2.153	50	1	DEGF	
O=C(N/N=C/c1c(O)cc(O)cc1O)c1cc2ccccc2[nH]1	1857603792	HDAXTYQQJUFSSE-CAOOACKPSA-N	311.297	2.049	50	1	DEGF	
CN(C)CCSSCCNC(=O)Cc1ccc(C#N)cc1	618010097	PQEHOHBQSBIBTM-UHFFFAOYSA-N	323.487	2.160	50	1	DEGF	
CCN1CC[C@@]2(OC)OC(N)=C(C#N)[C@@H](c3ccccc3)[C@@H]2C1	71295998	PTFWTDCMHAMKBQ-LZLYRXPVSA-N	313.401	2.179	50	1	DEGF	
COCCC(=O)NNc1[nH]c(-c2ccc(OC)cc2)cc1C#N	40899626	DDQGAQLOUOGDNH-UHFFFAOYSA-N	314.345	2.042	50	1	DEGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@H](C)[C@H]1CC=C(C)[C@]12OO	2356477498	YAJUVCFYPCBUQD-BIRVMNRLSA-N	322.357	2.250	50	1	DEGF	
CN(C)CCSSCCNC(=O)c1cccc(F)c1	618009130	SSLAPCVFDCVSAR-UHFFFAOYSA-N	302.440	2.499	50	1	DEGF	
CC(=O)N[C@H](CCCCN=C=S)C(=O)NCc1ccccc1	27525805	PTOXTKXVERLSDC-OAHLLOKOSA-N	319.430	2.081	50	1	DEGF	
OB(O)c1cccc(N=Nc2c(O)cc(O)c3ccccc23)c1	261117874	JAULTIXRKQKBOH-UHFFFAOYSA-N	308.102	2.346	50	1	DEGF	aggregator
Nc1ccc(C(=O)N/N=C/c2coc3ccccc3c2=O)cc1	1772642037	OMLBFVVWNDBPMD-DJKKODMXSA-N	307.309	2.139	50	1	DEGF	
O=C1C[C@H](CCC#CCO[C@H]2CCCCO2)[S@](=O)S1	58678365	DBZFFNJSOBKQNN-XAEJFWIOSA-N	302.417	2.009	50	1	DEGF	
Cc1ccc(C(=O)/C=C/c2nc3ccc(C(=O)NN)cc3[nH]2)cc1	587964899	DZXAFZBVRYIHAU-CMDGGOBGSA-N	320.352	2.371	50	1	DEGF	
N#C/C(C(=O)COc1ccccc1)=C1/NN=C2CCCCCN21	15953180	KSLXXAXXVQDYHL-SAPNQHFASA-N	310.357	2.162	50	3	DEGF	
Cc1oc2c(c1-c1nc3ccc(C(=O)NN)cc3[nH]1)C(=O)CCC2	586904419	WEECYHLDYLHBQA-UHFFFAOYSA-N	324.340	2.254	50	1	DEGF	
C[C@@H]1CC[C@H]2[C@@](C)(COC=O)O[C@@H]3O[C@]4(C)CC[C@H]1[C@@]23OO4	103192689	NVYXNOJZXKZJPN-ZMBAKOJHSA-N	312.362	2.164	50	1	DEGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)CC(=C)[C@@]1(OO)CC=C(C)[C@@H]21	2356759885	HXGJNDZUVVMTKW-HNLJFRNMSA-N	320.341	2.170	50	1	DEGF	
Cc1ccc(/C=C(\C#N)Cn2nnn(-c3ccccc3)c2=O)cc1	98084569	HZNKPEGKNBMKJA-LFIBNONCSA-N	317.352	2.345	50	1	DEGF	
O=C(N/N=C/c1cc(O)ccc1O)c1ccnc2ccccc12	473113210	HXENVYIAYXAPIR-VXLYETTFSA-N	307.309	2.410	50	1	DEGF	
CC(C)(F)[C@H](Br)c1nc2nc(C#N)c(C#N)nc2[nH]1	587087290	OBNHGGIZNOJNJG-SSDOTTSWSA-N	323.129	2.280	50	1	DEGF	
O=C(CCl)N[C@@H](Cc1ccco1)C(=O)Nc1ccc(F)cc1	35949623	AQMQLBUQFGAJAX-ZDUSSCGKSA-N	324.739	2.324	50	1	DEGF	
CC1(C)CC(=NNC(=O)c2n[nH]c3c2CCCC3)CC(C)(C)N1	308235	LPBKUGZKJPAJGY-UHFFFAOYSA-N	317.437	2.315	50	1	DEGF	
COc1c(C)cc(C(=O)NCCSSCCN)cc1C	618007609	HTIPOUYXKQODHG-UHFFFAOYSA-N	314.476	2.382	50	1	DEGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CNC(=O)[C@@H](C)Cl)O2	587374581	YVHYRCILXNOEHE-RFAUZJTJSA-N	310.781	2.045	50	1	DEGF	
O=C(O[C@H]1CS[S@@](=O)C1)c1ccccc1Br	96914530	OGWLRDDGTOCKSY-GYKQLYQFSA-N	321.217	2.385	50	1	DEGF	
CN1CCC2=C(C#N)C(=N)C(C#N)(C#N)[C@H](c3ccoc3)[C@H]2C1	169688659	QRJRTWMIUMIRJW-LSDHHAIUSA-N	305.341	2.202	50	1	DEGF	
Cc1ccc2nc(CCNC(=O)CBr)[nH]c2c1C	586971640	VAOLSAKUPYZGMB-UHFFFAOYSA-N	310.195	2.233	50	1	DEGF	
CC(C)(F)[C@@H](Br)c1nc2nc(C#N)c(C#N)nc2[nH]1	587087291	OBNHGGIZNOJNJG-ZETCQYMHSA-N	323.129	2.280	50	1	DEGF	
Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)c1ccoc1C	169692358	KECHVPLGJKSTDK-VCHYOVAHSA-N	324.340	2.139	50	1	DEGF	
CCc1cccc(C(=O)NNS(=O)(=O)c2ccccc2F)c1	1857543245	PZMGYJKEQGKYMX-UHFFFAOYSA-N	322.361	2.011	50	1	DEGF	
C[C@@H]1CC[C@@H]2[C@H](C1)C[C@H]1OCC(=CC=O)C(=O)[C@@]2(C)[C@]1(C)O	2356335145	UKYQFIGYVBBQHR-DOTKCSLZSA-N	306.402	2.293	50	1	DEGF	
COc1ccc(Cl)cc1C#Cc1cc(F)ccc1C(=O)NN	587916159	DIPABCVPUWMKLS-UHFFFAOYSA-N	318.735	2.491	50	1	DEGF	
C#Cc1ccc(CNC(=O)c2cc(C(=O)CCl)cn2C)cc1	1857621225	MLOJTJXDYQBQRB-UHFFFAOYSA-N	314.772	2.358	50	1	DEGF	
COc1cc(OC)c2[nH]c(C(C)(C)NC(=O)CCl)nc2c1	587009747	QIYLJZZFFJLMCN-UHFFFAOYSA-N	311.769	2.170	50	1	DEGF	
CCOC(=O)c1ccc(/N=N/N(C)C(=O)OCOC(C)=O)cc1	72180494	GGJFLJVTLSZFJA-FOCLMDBBSA-N	323.305	2.451	50	1	DEGF	
CC[C@]12CN(C(=O)OC)[C@H]3[C@@H](Br)[C@@H]1CCC(=O)[C@@H]32	195515924	UFVGAMDBFNYHBQ-CTWCHNSNSA-N	316.195	2.206	50	1	DEGF	
O=C(N/N=C/c1ccc(O)cc1)c1nc(-c2ccccc2)no1	45353205	OEXYZHCHTOFYEP-LICLKQGHSA-N	308.297	2.206	50	1	DEGF	
O=C(CCl)N[C@@H](Cc1ccco1)C(=O)Nc1cccc(F)c1	35788716	ILYTZAZNYYRFAV-ZDUSSCGKSA-N	324.739	2.324	50	1	DEGF	
Oc1nc(O)c2cc3c(nc2n1)[C@@H](CCBr)CC3	587366287	MCWPYIVCVDIDMN-ZCFIWIBFSA-N	310.151	2.251	50	1	DEGF	
COc1cc2nc(C(C)(C)NC(=O)CCl)[nH]c2cc1OC	587010010	ZBIHVDKTDBMJPJ-UHFFFAOYSA-N	311.769	2.170	50	1	DEGF	
C[C@@H](c1ccc(N(C)C)cc1)c1nc2ccc(C(=O)NN)cc2[nH]1	587196728	XUQWRMJARBRWQQ-NSHDSACASA-N	323.400	2.384	50	1	DEGF	
O=C1C[C@H](CCC#CCO[C@@H]2CCCCO2)[S@@](=O)S1	35034082	DBZFFNJSOBKQNN-MJLGCCKJSA-N	302.417	2.009	50	1	DEGF	
Cc1nc2ccccc2nc1C(=O)N/N=C/c1ccccc1O	40914817	WGRQKZNAGRNNAI-VCHYOVAHSA-N	306.325	2.408	50	1	DEGF	
O=C1C[C@@H](CCC#CCO[C@@H]2CCCCO2)[S@@](=O)S1	169361441	DBZFFNJSOBKQNN-AGMRTUQYSA-N	302.417	2.009	50	1	DEGF	
C[C@@]1(CS(=O)(=O)c2ccccc2)OO[C@@H]2C[C@H]1C[C@@H]1O[C@]12C	101262134	KAKHQGMAZZZTOA-MBEZOWKRSA-N	324.398	2.117	50	1	DEGF	
CN1[C@H](OO)CCO[P@@]1(=O)N(CCCl)CCCl	44307166	WFYRJCRAKJDMNE-CQLKUDPESA-N	307.114	2.042	50	1	DEGF	
CCc1cccc(C(=O)NNS(=O)(=O)c2ccccc2)c1F	1857598711	QTLCFFZWTPAHDB-UHFFFAOYSA-N	322.361	2.011	50	1	DEGF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NN)s1	587920603	IUDIKOPNIVXNAS-UHFFFAOYSA-N	306.774	2.413	50	1	DEGF	
CCCc1c(O)ccc2c1O[C@@H]([C@@H](Cl)C(=O)OC)CC2=O	587457667	AFCJOWLUNKMRCN-CHWSQXEVSA-N	312.749	2.459	50	1	DEGF	
O=C1C(Cl)=CC(Cl)=C/C1=C\NNC(=O)c1ccncc1	13126683	OVYGWJHNNRMCEH-VQHVLOKHSA-N	310.140	2.028	50	3	DEGF	
C[C@H](Cl)C(=O)Nc1ccc2c(c1)CC[C@H]1CC(=O)NN=C21	26379702	MMJIKWMAZJJCQO-WPRPVWTQSA-N	305.765	2.039	50	1	DEGF	
COC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)c(F)c1	95809074	LXBPKNSVPHJYFI-WOJGMQOQSA-N	324.352	2.495	50	1	DEGF	
C=C1C(=O)O[C@@H]2C3=C(CC[C@]3(C)OO)[C@H](C)C[C@@H](OC(C)=O)[C@H]12	2356410291	GULZLZFYSZWJEZ-ZKEFULRDSA-N	322.357	2.394	50	1	DEGF	
BrCc1nc2ccc(CN3CCOCC3)cc2[nH]1	586972643	YHLRYIOPRANETH-UHFFFAOYSA-N	310.195	2.290	50	1	DEGF	
CC(=O)NNC(=O)COc1ccc(-c2cc3ccccc3[nH]2)cc1	73200351	JCKSGUMNZKLYLB-UHFFFAOYSA-N	323.352	2.381	50	1	DEGF	
CCc1ccc(OCC(=O)N/N=C\c2ccco2)c([N+](=O)[O-])c1	4526355	XGAZZIVEFBJPHX-SXGWCWSVSA-N	317.301	2.279	50	3	DEGF	
CC[C@@H](C)C(=O)OC1=C(OC)[C@@](C)(OO)C(=O)C(C)=C1OC	2356790581	FSTYDTQKDNBWGJ-GLEZIHRCSA-N	314.334	2.185	50	1	DEGF	
CC(=O)O[C@@H]1CC(C=O)=CCCC(C)=C[C@@H]2OC(=O)[C@H](C)[C@@H]21	2356580254	NMOWIJYBUWYSLF-CAPXZKIUSA-N	306.358	2.351	50	1	DEGF	
Cc1ccc([C@H]2[C@@H](Cl)C(=O)N2NC(=O)c2ccncc2)cc1	103296957	YGRBMKMKAMXYSQ-KGLIPLIRSA-N	315.760	2.226	50	1	DEGF	
O=C1[C@@H](Br)CCC[C@]12NCCc1ccc(O)cc12	963340439	HKPLGTQCJKFIEB-GXTWGEPZSA-N	310.191	2.250	50	1	DEGF	
O=C(NCCCCN=C=S)Nc1ccc2c(c1)OCCO2	1857572122	OWPTVNPSAVHCLZ-UHFFFAOYSA-N	307.375	2.462	50	1	DEGF	
N#C/C(=C/c1ccccc1)c1nc2cccc(S(N)(=O)=O)c2[nH]1	587188587	UCQOCRSXTQMMCN-XFXZXTDPSA-N	324.365	2.274	50	1	DEGF	
COc1cccc(CC(=O)N/N=C/c2c(C)cc(O)cc2O)c1	95921077	BVOFXQXPHVPLFB-VCHYOVAHSA-N	314.341	2.108	50	1	DEGF	in-vitro
CC(=O)O[C@@H]1C/C(C=O)=C\CC/C(C)=C/[C@H]2OC(=O)[C@@H](C)[C@@H]21	238752333	NMOWIJYBUWYSLF-CNCPQIRYSA-N	306.358	2.351	50	1	DEGF	
[C-]#[N+][C@H]1C(C)=NC2=C(C(=O)NC2)[C@@H]1c1ccc2n[nH]c(C)c2c1	169703233	PYYVVGWOCLORHM-HOCLYGCPSA-N	305.341	2.101	50	1	DEGF	
O=C(NNc1nc2cccc(F)c2n2cccc12)c1cnccn1	28640140	YTVMGXNKNVMSQP-UHFFFAOYSA-N	322.303	2.174	50	1	DEGF	
CN(C)S(=O)(=O)c1cccc2nc([C@@H](Cl)CCl)[nH]c12	587007560	FUPWSRUJZMVQOQ-ZETCQYMHSA-N	322.217	2.332	50	1	DEGF	
Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1NC(=O)[C@H](C)Cl	587649184	KQTOGSVAJANBAI-ZETCQYMHSA-N	314.794	2.446	50	1	DEGF	
CC(=O)CC1=C(NCc2ccccc2)[C@H](Br)C(=O)O1	106439677	XWLYCUVDLQZDPU-LBPRGKRZSA-N	324.174	2.287	50	1	DEGF	
CC(C)c1cccc(C(=O)NNS(=O)(=O)c2ccccc2)c1	1857609444	PBPWDVOISWMRMQ-UHFFFAOYSA-N	318.398	2.433	50	1	DEGF	
CC[C@H](C)C(=O)O[C@@]1(C)C(=O)C(C)=C(OC)C(OO)=C1OC	2356805134	ZPXWTIVGKXEBNM-AYVTZFPOSA-N	314.334	2.185	50	1	DEGF	
O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1c[nH]cn1	84758363	CSZPCGXNQXKDOR-YAXRCOADSA-N	313.144	2.246	50	1	DEGF	
COc1cccc([C@H]2C[C@]34OO[C@](C)(C=C3C(=O)O2)[C@H](C)O4)c1	96934016	GRYNFECPGKDXEE-OXVOBEKISA-N	318.325	2.445	50	1	DEGF	
COc1ccc(N2N=C3COC(C)(C)C=C3C(C#N)=C2N)cc1	13838707	SMJDNUQRYGOKHP-UHFFFAOYSA-N	310.357	2.300	50	1	DEGF	
CC1(C)COC(CCC/C=N/NC(=O)c2ccccn2)OC1	95808847	ZWWWWGIYBFTZEY-VCHYOVAHSA-N	305.378	2.367	50	1	DEGF	
N#CC1=C2NC(=O)c3ccccc3N2[C@H](c2ccccc2)C1=O	101730636	GPJAFDRFLJPTNU-OAHLLOKOSA-N	301.305	2.296	50	3	DEGF	
N#CCC1=NN=C(c2ccc([N+](=O)[O-])cc2)[C@H](Br)O1	71330368	SSAWIZHFASCHIH-LLVKDONJSA-N	323.106	2.362	50	1	DEGF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C=C(CCl)OCC1=O)O2	587374868	KECMDFCXRAPGFK-HNNXBMFYSA-N	307.733	2.003	50	1	DEGF	
COC(=O)CCCCCCC[C@@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/C=O	33820415	HJQXDNVSMCDIJM-NOXMMZGTSA-N	310.390	2.211	50	1	DEGF	
C/C(=N\NC(=O)c1ccc(F)cc1F)c1c(C(=O)O)noc1C	96937278	ZYZIYHYDBLQEJI-UBKPWBPPSA-N	323.255	2.113	50	1	DEGF	
O=CC1=CCC[C@@](CC(=O)c2cc(O)ccc2O)(C(=O)O)C1	2356728191	BIAWVSQLGIZZHL-MRXNPFEDSA-N	304.298	2.051	50	1	DEGF	
COC(=O)CCCCCCC(=O)N/N=C/c1ccccc1O	95808672	CKRUMDNCOAJMBG-SFQUDFHCSA-N	306.362	2.356	50	1	DEGF	
Cc1c(F)cc(-c2nc3ccc(C(=O)NN)cc3[nH]2)cc1F	587133500	YPWNZSPXPQRGHB-UHFFFAOYSA-N	302.284	2.420	50	1	DEGF	
O=C(CI)N1C(=O)CCC12CCCCC2	653709708	OEQGVHNKBPNRTL-UHFFFAOYSA-N	321.158	2.273	50	1	DEGF	
CCOC(=O)C1=C(C)NC(N)=C(C#N)[C@@H]1c1ccc(F)cc1	4149332	HKPMKETWCMGPNE-AWEZNQCLSA-N	301.321	2.043	50	1	DEGF	
CN1CCN(c2ccc3nc(CBr)[nH]c3c2)CC1	586972433	QVFJCESVNQUXCK-UHFFFAOYSA-N	309.211	2.210	50	1	DEGF	
CC(C)(C)OC(=O)N1CCC[C@H]1/C=N/NC(=O)c1ccccn1	95809725	SILWAGZMCGPVRR-HWQJWEFDSA-N	318.377	2.197	50	1	DEGF	
O=C1OC(=O)c2cc(-c3nc4cc5nc(O)[nH]c5cc4[nH]3)ccc21	586907097	SCKSFPULRQSZIS-UHFFFAOYSA-N	320.264	2.122	50	1	DEGF	
C=C1C(=O)O[C@@H]2C[C@]3(COC(C)=O)CCCC(=C)[C@]3(OO)C[C@H]12	2356471395	VQRSIAHNFORBNJ-TXCZRRACSA-N	322.357	2.396	50	1	DEGF	
COC(=O)[C@]1(CCCCl)CC(=O)c2cc(C)cc(N)c2O1	587377686	XNOZKUSTWWHZEY-HNNXBMFYSA-N	311.765	2.473	50	1	DEGF	
C=C1C[C@H](O)[C@H](Br)C(C)(C)[C@]12CCC(=O)[C@@H]1O[C@@H]12	2356847137	OUAUZXNKBWLNAL-CUOUOBHDSA-N	315.207	2.214	50	1	DEGF	
COc1cc(C=C(C#N)C#N)cc(CSCC(=O)O)c1O	13833853	VUUXIIIZODMBCO-UHFFFAOYSA-N	304.327	2.149	50	1	DEGF	
C[C@]1(O)CC[C@@H]2C[C@@H]1OO[C@@]2(C)C[S@@](=O)c1ccccc1	169330096	PSIBBPZCPMVMIN-XMJHSWFPSA-N	310.415	2.434	50	1	DEGF	
O=C1O[C@@](CCCl)(c2ccccc2)C[C@@H]1CN1CCOCC1	31840359	VBYWZGXAXGJREC-RHSMWYFYSA-N	323.820	2.406	50	1	DEGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(c1cnn(C)c1)O2	587372555	MOTPJHHHGGJRAR-HNNXBMFYSA-N	305.765	2.410	50	1	DEGF	
NNC(=O)CCCCC(=O)n1nc2cc1Oc1ccc(F)cc1-2	587873989	RINHVQNWFOIVFP-UHFFFAOYSA-N	318.308	1.985	50	1	DEGF	
Cc1[nH]cnc1C(=O)NNC(=S)Nc1ccc(Cl)cc1	64479761	FQGZIGDTMBMIOD-UHFFFAOYSA-N	309.782	2.003	50	1	DEGF	
O=C(O[C@@H]1CS[S@](=O)C1)c1cccc(Br)c1	96283350	CJBSJFLJYYGYKO-JDNHERCYSA-N	321.217	2.385	50	1	DEGF	
Oc1nc(S)nc2[nH]c(CCCCBr)nc12	586972515	VQOOUHIIQKWMGK-UHFFFAOYSA-N	303.185	2.065	50	1	DEGF	
CCCc1cccc(C(=O)NNS(=O)(=O)c2ccccc2)c1	1857556366	LWSCADIMODECHV-UHFFFAOYSA-N	318.398	2.262	50	1	DEGF	
O=C(O[C@H]1CS[S@@](=O)C1)c1ccc(Br)cc1	96914526	KKRYSOHZMJVQCP-FVMDXXJSSA-N	321.217	2.385	50	1	DEGF	
O=C1C[C@H](CCC#CCO[C@@H]2CCCCO2)[S@@](=O)S1	169361442	DBZFFNJSOBKQNN-BLWXERESSA-N	302.417	2.009	50	1	DEGF	
COC(=O)[C@@H](OC(=O)c1ccccc1)[C@@H](C)Br	36387614	JMOOMMAKKPYTJK-SCZZXKLOSA-N	301.136	2.168	50	3	DEGF	
CCCCCCCCCC(=O)NNC(=O)C[n+]1ccccc1	43323185	LMEMZNNFUCBQIE-UHFFFAOYSA-O	306.430	2.262	50	1	DEGF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NN)cc1	587906298	YZFYQZKTKFJSDS-UHFFFAOYSA-N	300.745	2.352	50	1	DEGF	
CC(C)(C)OC(=O)NN(Cc1ccccc1)C(=O)NCC#N	13676611	ZBNPMOCJFPOVIC-UHFFFAOYSA-N	304.350	2.161	50	1	DEGF	
C=C(C)[C@@H]1CC=C(/C=N/NC(=O)CCCCC(=O)NO)CC1	95809057	XVEIRGIHDYGGPW-SWEABUAFSA-N	307.394	2.457	50	1	DEGF	
O=S1(=O)CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3	43481711	QSXIWSSUBLXCLE-UHFFFAOYSA-N	314.403	2.022	50	1	DEGF	
Cc1cc(F)c2[nH]c(CCNC(=O)CBr)nc2c1	586971355	QYEVWZPGDWFERY-UHFFFAOYSA-N	314.158	2.064	50	1	DEGF	
COC(=O)Cc1c(CCl)[nH]c2ccc(S(C)(=O)=O)cc12	587649603	QZNFIQRHDYOVNO-UHFFFAOYSA-N	315.778	2.026	50	1	DEGF	
O=C(NNc1nncc(-c2cccc(Cl)c2)n1)C(F)(F)F	1842294	IEZACQRJOWMNAD-UHFFFAOYSA-N	317.658	2.197	50	1	DEGF	
O=C(N/N=C/c1cccs1)c1snnc1C(F)(F)F	103183188	MYVPUKDGKWQNDA-YIXHJXPBSA-N	306.294	2.382	50	1	DEGF	
N#C/C(=C(/O)CN1CCOCC1)c1nc2ccccc2s1	101829211	SRDUICLDGGNLJT-QBFSEMIESA-N	301.371	2.421	50	1	DEGF	
O=C(N/N=C/c1ccccc1)c1snnc1C(F)(F)F	103181513	NLUZVPCKAJHXDK-GIDUJCDVSA-N	300.265	2.321	50	1	DEGF	
N#CCC1=NN=C(c2ccc([N+](=O)[O-])cc2)[C@@H](Br)O1	71330366	SSAWIZHFASCHIH-NSHDSACASA-N	323.106	2.362	50	1	DEGF	
N=C(COc1ccc(Cl)cc1)NNC(=O)c1ccncc1	1655312	AVFYIYMHWPKLIE-UHFFFAOYSA-N	304.737	2.026	50	1	DEGF	
NNC(=O)c1ccc2nc(COC/C=C/c3ccccc3)[nH]c2c1	587781633	XPVIWZMNCRTWOO-QPJJXVBHSA-N	322.368	2.396	50	1	DEGF	
Cc1nn(C)c2c1[C@@H](c1cc(F)cc(F)c1)C(C#N)=C(N)O2	1772645261	KTLORVQOZUZKKF-ZDUSSCGKSA-N	302.284	2.225	50	1	DEGF	
CCS(=O)(=O)c1ccc2nc(CBr)[nH]c2c1	586972404	PREIGNZFJHUJNV-UHFFFAOYSA-N	303.181	2.251	50	1	DEGF	
CC1=C(c2ccc3nc(CBr)[nH]c3c2)NNC(=O)C1	586972006	BVIQMNBWKCEEDX-UHFFFAOYSA-N	321.178	2.213	50	1	DEGF	
CC(C)(NC(=O)CCl)c1nc2cc3c(cc2[nH]1)OCCCO3	587009427	FKQZFHKRJNJUHL-UHFFFAOYSA-N	323.780	2.314	50	1	DEGF	
CC[C@@H](C)C(=O)O[C@@]1(C)C(=O)C(C)=C(OC)C(OO)=C1OC	2356805135	ZPXWTIVGKXEBNM-GLEZIHRCSA-N	314.334	2.185	50	1	DEGF	
O=C(OC1CCNCC1)c1cc2cc(CCl)ccc2oc1=O	40763066	JZQMYIAZEQXBCB-UHFFFAOYSA-N	321.760	2.441	50	1	DEGF	
O=C(COc1ccc(Cl)cc1Cl)NN/C=C1/C=CC=N1	15885194	PPAYOZHZMQROQT-YFHOEESVSA-N	312.156	2.475	50	3	DEGF	
C=C(CCl)[C@@H]1CC[C@]2(C)OC3=C(C[C@H]12)C(=O)[C@@]1(O)CO[C@H]3C1	2356341672	ULIMJJCKZUDUCO-UBMAESPOSA-N	324.804	2.343	50	1	DEGF	
CCOC(=O)C[C@]1(CCl)NCCc2c1c(C(C)C)nn2C	962920238	RBBMWYIWTKYZCR-OAHLLOKOSA-N	313.829	2.077	50	1	DEGF	
CCO/C=N\C1=C(C#N)SC2=N/C(=C\c3ccco3)C(=O)N21	5823151	WGHMNZXZFSGCNM-YVBZAUQLSA-N	314.326	2.323	50	1	DEGF	
Cc1nc(C2CC2)sc1-c1nc2ccc(C(=O)NN)cc2[nH]1	587012684	ROJMRKSKSKYHEA-UHFFFAOYSA-N	313.386	2.476	50	1	DEGF	
O=C(N/N=C\c1ccccn1)c1cc(Br)ccc1O	13147153	OFXQLUQMLVASEI-PXNMLYILSA-N	320.146	2.314	50	1	DEGF	
Cc1nn(C)cc1/C=N\NC(=O)c1csc2c1CCCC2	4470501	WSVYNTLWTOWPFD-APSNUPSMSA-N	302.403	2.433	50	3	DEGF	
CN(C)c1ccccc1/C=N/NC(=O)Nc1nnc(S)s1	28863643	ARMNKAWKMRPICQ-NTUHNPAUSA-N	322.419	2.048	50	1	DEGF	
CN(C)CCSSCCCNC(=O)c1ccc(O)cc1	618007730	GOAJLIDVNLXQDQ-UHFFFAOYSA-N	314.476	2.455	50	1	DEGF	
N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)c1cscn1	1857600912	MXCZHYRPACUNEV-UNXLUWIOSA-N	317.282	2.252	50	1	DEGF	
CN1[C@@H](OO)CCO[P@]1(=O)N(CCCl)CCCl	58520397	WFYRJCRAKJDMNE-QPFGOUBPSA-N	307.114	2.042	50	1	DEGF	
IC[C@H]1CN/C(=N\c2ccccn2)S1	19645606	MEHQURSTTQCAQD-ZETCQYMHSA-N	319.171	2.209	50	1	DEGF	
O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)C1[C@H]2CCCC[C@H]12	101595391	ARSZCKFGFCEFGU-HELSFGJNSA-N	303.318	2.187	50	1	DEGF	
CCOCCOC(=O)/C(C#N)=C(/C)NCc1ccc(Cl)nc1	34598361	AEVQUYVAOZAUKT-QBFSEMIESA-N	323.780	2.202	50	1	DEGF	
CN(C)S(=O)(=O)c1ccc2nc([C@H](Cl)CCl)[nH]c2c1	587008162	LANIXGCEWZKLCD-MRVPVSSYSA-N	322.217	2.332	50	1	DEGF	
C=C1C(=O)O[C@@H]2[C@H]1[C@@H](OC(C)=O)C[C@H](C)[C@@H]1CC=C(C)[C@@]12OO	238759322	YAJUVCFYPCBUQD-MMFOEVKWSA-N	322.357	2.250	50	1	DEGF	
COC(=O)CC[C@@]1(CCl)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587419675	XRSVVUDGGVRAOU-BZNIZROVSA-N	324.760	2.373	50	1	DEGF	
C[C@]1(C[S@@](=O)c2ccccc2)OO[C@H]2C[C@H]1CC[C@@]2(C)O	169370602	PSIBBPZCPMVMIN-GORYUYKASA-N	310.415	2.434	50	1	DEGF	
CC[C@H](C)C(=O)OC1=C(OC)[C@](C)(OO)C(=O)C(C)=C1OC	2356790582	FSTYDTQKDNBWGJ-VXJOIVPMSA-N	314.334	2.185	50	1	DEGF	
CCC(=O)NNc1[nH]c(-c2ccc(OC)cc2)cc1C(=O)OC	40915056	LBPDAXSONNWJIZ-UHFFFAOYSA-N	317.345	2.330	50	1	DEGF	
C[C@H](Oc1ccc(F)cc1)c1nc2ccc(C(=O)NN)cc2[nH]1	587169151	UJQYBWXATYSOEX-VIFPVBQESA-N	314.320	2.446	50	1	DEGF	
Cc1ccc(/C=C(/C#N)c2nc3nc(C#N)c(C#N)nc3[nH]2)cc1	587187285	DIEFMPXUCBYMBR-SDQBBNPISA-N	311.308	2.469	50	1	DEGF	
COC[C@@H]1CCCN2C[C@@H]3CCC[C@H]4CC(C=O)=CN([C@@H]12)[C@H]43	653787748	QJRARTPORARXJA-TXTZMMAHSA-N	304.434	2.258	50	1	DEGF	
N#C/C(=C\c1ccccc1)c1nc2cccc(S(N)(=O)=O)c2[nH]1	587188586	UCQOCRSXTQMMCN-FMIVXFBMSA-N	324.365	2.274	50	1	DEGF	
CCn1cc(/C=N\NC(=O)COc2cccc(C)c2C)c(C)n1	13111712	LXYXFSIHSMHFQE-NVMNQCDNSA-N	314.389	2.357	50	3	DEGF	
O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1cc[nH]n1	84740263	ZRTUFKWFRJTUAJ-OMCISZLKSA-N	313.144	2.246	50	1	DEGF	
O=C(N/N=C/c1ccc[nH]1)[C@H]1COc2cc3ccccc3cc2O1	435156	IBOPUCMWRHFOJK-YEWRBRKMSA-N	321.336	2.458	50	1	DEGF	
C=CCN1C(=O)[C@@H]2SS[C@H]1C(=O)N2Cc1ccccc1	1857534085	AAGJRSWXGAMSQA-KBPBESRZSA-N	306.412	2.091	50	1	DEGF	
CC(C)[C@@H]1CC[C@](C)(N=C=S)[C@@H]2C[C@H]3[C@@H](O)[C@@]12O[C@@]3(C)O	2356657287	APGMRVREUPWQPH-BYTQZNHFSA-N	311.447	2.388	50	1	DEGF	
O=[N+]([O-])/C(Br)=C/[C@@H]1CC[C@H](Br)O1	28338967	YIMNUELQBNQWMX-DGWAAEPVSA-N	300.934	2.399	50	1	DEGF	
N#Cc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1	40845793	KRDZSOGWDTYZDN-OVCLIPMQSA-N	300.299	2.292	50	1	DEGF	
Oc1nc(O)c2cc3c(nc2n1)[C@H](CCBr)CC3	587366284	MCWPYIVCVDIDMN-LURJTMIESA-N	310.151	2.251	50	1	DEGF	
O=C(N/N=C\c1cccc(O)c1O)c1ccc2ncccc2c1	1857550530	GWSKBMNDMAIHFN-GRSHGNNSSA-N	307.309	2.410	50	1	DEGF	
O=C(N/N=C/Nc1ccc(C(=O)O)c(O)c1)c1ccc(F)cc1	72116938	OLTMNWRIQLDMRW-UHFFFAOYSA-N	317.276	2.015	50	1	DEGF	
O=C(O[C@H]1CS[S@](=O)C1)c1cccc(Br)c1	96283351	CJBSJFLJYYGYKO-XXFAHNHDSA-N	321.217	2.385	50	1	DEGF	
CCCN(N=O)C(=O)Nc1ccc([C@@H]2CC(=O)N(C)C2=O)cc1	101275872	HJYPXQZSBUGHJT-LBPRGKRZSA-N	318.333	2.084	50	1	DEGF	
CCC(=O)c1c(CC)c2n3c1=CC[C@H]3C[C@H](Br)C=2	205718353	HKVWRFLSKCVHOQ-UWVGGRQHSA-N	308.219	2.316	50	3	DEGF	
CC(C)[C@@H]1CC[C@](C)(N=C=S)[C@@H]2C[C@H]3[C@H](O)[C@@]12O[C@]3(C)O	2356657290	APGMRVREUPWQPH-UJPZEKGNSA-N	311.447	2.388	50	1	DEGF	
NNC(=O)CCCN1C(=O)c2ccccc2N[C@@H]1c1ccccc1	473134114	FUTBTWGGBOEDFH-KRWDZBQOSA-N	324.384	2.023	50	1	DEGF	
O=C(CBr)NCCc1nc2ccc(Cl)cc2[nH]1	586970775	GOQREKYRCDYXJF-UHFFFAOYSA-N	316.586	2.270	50	1	DEGF	
C=C1C(=O)O[C@@H]2C[C@]3(COC(C)=O)CCCC(=C)[C@@]3(OO)C[C@@H]12	2356471392	VQRSIAHNFORBNJ-FSDCSDTHSA-N	322.357	2.396	50	1	DEGF	
O=C(CBr)NCCc1nc2cccc(Cl)c2[nH]1	586970462	BJUUNUKUUBARBF-UHFFFAOYSA-N	316.586	2.270	50	1	DEGF	
CC(=O)OCC1CCC(NC(=O)N(CCCl)N=O)CC1	5045667	GSUNXHODQPCMLL-UHFFFAOYSA-N	305.762	2.040	50	1	DEGF	
CN(C)N1C(N)=C(C#N)[C@@H](c2ccsc2)C2=C1CCCC2=O	4184391	VKZLHRFERVFWBJ-CQSZACIVSA-N	314.414	2.325	50	3	DEGF	
Cc1ccc(C(=O)NNC(=O)c2c(C)nc3sccn23)cc1	653799702	UITKZDDUZOEFPO-UHFFFAOYSA-N	314.370	2.087	50	1	DEGF	
Nc1c(NC(=O)CCl)ccc2c1C(=O)c1ccccc1C2=O	82149942	PQQGXGMCGVYXHG-UHFFFAOYSA-N	314.728	2.222	50	1	DEGF	
O=C/C=C\c1cccc(-c2ccc3c(O)nc(O)nc3n2)c1F	587368755	WGKPVYJMZYSCMB-RQOWECAXSA-N	311.272	2.454	50	1	DEGF	
CCOC(=O)[C@@H]1CCC[C@@H](NC(=O)N(CCCl)N=O)C1	5856965	YFDRQXFULJWHDW-NXEZZACHSA-N	305.762	2.040	50	1	DEGF	
O=C(Cn1ncc2cc([N+](=O)[O-])ccc21)N/N=C/c1ccccc1	64499450	CTRBCQHDQMXBOW-RQZCQDPDSA-N	323.312	2.095	50	1	DEGF	
Oc1nc(O)c2cc(CCCl)c(CCCCl)nc2n1	587369277	YBBRSZSBDIFWHI-UHFFFAOYSA-N	302.161	2.389	50	1	DEGF	
COC[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)CCC[C@]3(OCOO3)[C@@H]21	2356333673	UFWMHWUUKNSLOE-BEKRQIFDSA-N	312.362	2.023	50	1	DEGF	
C[C@H](Br)c1nc2ccc(S(=O)(=O)O)cc2[nH]1	587007601	ATOOSGUPDUEFQU-YFKPBYRVSA-N	305.153	2.266	50	1	DEGF	
Cc1cccc(/C=N/NC(=O)CC(=O)NCCc2ccccc2)c1	6999132	UTJGANZTCGNAQC-KGENOOAVSA-N	323.396	2.194	50	3	DEGF	
[C-]#[N+][C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cc(C)ccc12	1772653006	QCKHSJAFAMATFO-INIZCTEOSA-N	322.368	2.141	50	1	DEGF	
Cc1ccc([C@@H]2C(C#N)=C(N)N3C(=O)CSC3=C2C#N)cc1	45290270	SYDVYAFPYIPOQB-CQSZACIVSA-N	308.366	2.097	50	1	DEGF	
CCOc1ncnc2c1ncn2[C@H]1C[C@@H]2[C@@H](Cl)C[C@H]1[C@H]2CO	473112687	DDNCHCKJFVCLLX-HTFCKZLJSA-N	322.796	2.022	50	1	DEGF	
Cc1ccc([C@@H](C)[C@H](O)c2nc3ccc(C(=O)NN)cc3[nH]2)cc1	586891814	QNJAXNNPSNGCLV-BZNIZROVSA-N	324.384	2.312	50	1	DEGF	
[C-]#[N+][C@H]1C(C)=NC2=C(C(=O)NC2)[C@H]1c1ccc2n[nH]c(C)c2c1	169703235	PYYVVGWOCLORHM-ZBFHGGJFSA-N	305.341	2.101	50	1	DEGF	
COC(=O)CCCCCCC[C@@H]1C(=O)C[C@@H](O)[C@@H]1C=CC=O	2356728367	HJQXDNVSMCDIJM-SQWLQELKSA-N	310.390	2.211	50	1	DEGF	
O=C(CCl)Sc1nnc(Cc2cccc([N+](=O)[O-])c2)o1	82156016	DUCCZBUHTLNMAU-UHFFFAOYSA-N	313.722	2.426	50	1	DEGF	
CC(=O)CC1=C(NCc2ccccc2)[C@@H](Br)C(=O)O1	106439681	XWLYCUVDLQZDPU-GFCCVEGCSA-N	324.174	2.287	50	1	DEGF	
O=S(=O)(O)c1ccc2nc(/C=C\CBr)[nH]c2c1	586973444	KBFDLABFUFMHFU-UPHRSURJSA-N	317.164	2.218	50	1	DEGF	
C[C@@](N)(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O	1845248	FZMFZUVMIYPKNS-CQSZACIVSA-N	319.232	2.315	50	1	DEGF	
CC(C)c1ccc(C(=O)N/N=C/c2ccc3c(c2)no[n+]3[O-])cc1	96928461	YKJAQQKSTFNVQK-VCHYOVAHSA-N	324.340	2.349	50	1	DEGF	
CN(C)c1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)cc1	5929988	WKRHMPKJMUUEFO-OQLLNIDSSA-N	302.290	2.018	50	1	DEGF	
CCOC(=O)c1c(C(F)(F)F)nn2c(O)cc(CCl)nc12	66124466	LFIRTLSVOKVEHM-UHFFFAOYSA-N	323.658	2.369	50	1	DEGF	
O=C(N/N=C/c1cccnc1Br)c1ccccn1	95808853	AUUWOXLQPAQTBN-LZYBPNLTSA-N	305.135	2.003	50	1	DEGF	
C[C@@]1(C[S@@](=O)c2ccccc2)OO[C@@H]2C[C@@H]1CC[C@@]2(C)O	139560502	PSIBBPZCPMVMIN-XVWJTALTSA-N	310.415	2.434	50	1	DEGF	
N#Cc1ccc(/C=N/NC(=O)CCCCCCC(=O)O)cc1	95808653	WEFXYYOLZGMNSG-LDADJPATSA-N	301.346	2.434	50	1	DEGF	
COc1cccc(C(=O)NCCSSCCN(C)C)c1	618009449	YFGZUEAMISVAEZ-UHFFFAOYSA-N	314.476	2.368	50	1	DEGF	
CN(C)c1ccc(C(=O)N/N=C/c2cccc(C(=O)O)c2)cc1	653813152	FRZXAZJKIVFGKG-WOJGMQOQSA-N	311.341	2.215	50	1	DEGF	
CCOC(=O)c1ccc2nc(C(C)(C)NC(=O)CCl)[nH]c2c1	587009735	PNSHRIGCOGXIJF-UHFFFAOYSA-N	323.780	2.330	50	1	DEGF	
COC(=O)/C(C#N)=C1\SCCC(=O)N1c1ccccc1F	1857649745	NJKYQFSPSUGAAV-LCYFTJDESA-N	306.318	2.204	50	1	DEGF	
O=C(N/N=C\c1ccccc1[N+](=O)[O-])c1ccc2[nH]cnc2c1	13109166	FNCMTJQTPCSTJV-LSCVHKIXSA-N	309.285	2.235	50	1	DEGF	
C[C@@H]1CC[C@@H]2[C@H](C1)C[C@H]1OCC(=CC=O)C(=O)[C@@]2(C)[C@@]1(C)O	2356335148	UKYQFIGYVBBQHR-YESLUJARSA-N	306.402	2.293	50	1	DEGF	
Cc1ccc([C@@H](C)[C@@H](O)c2nc3ccc(C(=O)NN)cc3[nH]2)cc1	586891811	QNJAXNNPSNGCLV-BDJLRTHQSA-N	324.384	2.312	50	1	DEGF	
NNC(=O)c1ccc2[nH]c(-c3ccc(OC(F)F)cc3)nc2c1	587130807	SCTBNUWMFPJVQO-UHFFFAOYSA-N	318.283	2.435	50	1	DEGF	
CC1=CC=C[C@@H]2N=C(SSC3=N[C@H]4C=CC=C[C@@H]4N3)N[C@H]12	27191823	YBQXXFCTYJCMJZ-ZDEQEGDKSA-N	316.455	2.403	50	1	DEGF	
COC(=O)CCCCCCC(=O)N/N=C/c1cc(F)ccc1O	95809413	LJMCVQNWTIQOMK-WOJGMQOQSA-N	324.352	2.495	50	1	DEGF	
CC(=O)OC[C@H]1CC[C@H](NC(=O)N(CCCl)N=O)CC1	299846588	GSUNXHODQPCMLL-XYPYZODXSA-N	305.762	2.040	50	1	DEGF	
NNC(=O)c1ccc2nc([C@](F)(Cl)C(F)(F)F)[nH]c2c1	587090491	RJHSEHQVXAQJLD-SECBINFHSA-N	310.638	2.090	50	1	DEGF	
Cn1cccc1[C@]1(CCl)NCCc2c(C(=O)O)cccc21	963126592	WCCPBRKFSQSJPV-MRXNPFEDSA-N	304.777	2.351	50	1	DEGF	
O=C1O[C@@](CCCl)(c2ccccc2)C[C@H]1CN1CCOCC1	31840356	VBYWZGXAXGJREC-WMLDXEAASA-N	323.820	2.406	50	1	DEGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(c1cnc(O)[nH]1)O2	587371565	GUHIBBXVTFRLQU-CQSZACIVSA-N	307.737	2.105	50	1	DEGF	
C[C@@H](Br)CN[C@H]1CCc2cc(O)c(O)cc2C1	29559182	BVJKNDDMZSNCSZ-KCJUWKMLSA-N	300.196	2.328	50	1	DEGF	
NNC(=O)C1=C[C@@H](c2ccccc2)N(c2ccc(Cl)cc2)N1	957608722	JQQYFQLFLQPTKA-HNNXBMFYSA-N	314.776	2.280	50	1	DEGF	
CCn1c(C)nc2cc(C(=O)NNC=C3C=CC(=O)C=C3)ccc21	13123263	VDLNQCOWSVDUQB-UHFFFAOYSA-N	322.368	2.178	50	3	DEGF	
Cc1n[nH]c(O)c1CCC(=O)N/N=C/c1cccc(Cl)c1	230980	BNBACZYYRJABJW-LZYBPNLTSA-N	306.753	2.160	50	1	DEGF	
Cc1nc2ccc(C(=O)N/N=C/c3ccc(O)c(O)c3)cc2[nH]1	1772610022	BCLDWXKOYUWWRT-CAOOACKPSA-N	310.313	2.046	50	1	DEGF	
Cc1nc2ccc(C(=O)N/N=C/c3ccc([N+](=O)[O-])o3)cc2[nH]1	1772607340	CPAYXJVEUGJZPY-VIZOYTHASA-N	313.273	2.136	50	1	DEGF	
CC1=NN(c2ccccc2)C(=O)/C1=C\NNC(=O)c1ccoc1C	136127143	PWZYCKICJFAOOJ-GDNBJRDFSA-N	324.340	2.129	50	3	DEGF	
CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)N/N=C\c1ccco1	5633409	NLHVCVYAVGNEMV-JQFNYASXSA-N	313.357	2.184	50	3	DEGF	
CC(=O)C1=C(O)/C(=C(\O)Nc2cccc(Cl)c2)C(=O)OC1=O	169336565	PFDLZYMBWLQKFD-ZRDIBKRKSA-N	323.688	2.006	50	1	DEGF	
Cc1nn(C)c2c1[C@H](c1cc(F)cc(F)c1)C(C#N)=C(N)O2	1772645260	KTLORVQOZUZKKF-CYBMUJFWSA-N	302.284	2.225	50	1	DEGF	
COc1ccc(C(=O)O[C@@H]2CC(C)=C(C=O)[C@H]2CC=O)cc1	33963845	OWWOTKKDRBJPNA-GDBMZVCRSA-N	302.326	2.345	50	1	DEGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(/C(C#N)=C/N(C)C)O2	587371520	GCSUMVXDDVMARO-KXKDPZRNSA-N	319.792	2.489	50	1	DEGF	
NCCCC(=O)N/N=C(/C(=O)c1ccccc1)c1ccccc1	103195536	GLWZOBONOIPNJV-HEHNFIMWSA-N	309.369	2.129	50	1	DEGF	
COc1cc(O)c2c(c1)C[C@H](C[C@@H](O)C(Cl)Cl)OC2=O	2356725896	NPNMWGANXLAJPR-PSASIEDQSA-N	321.156	2.037	50	1	DEGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)CC(=C)[C@@]1(OO)CC=C(C)[C@H]21	2356759888	HXGJNDZUVVMTKW-YCCFLXJFSA-N	320.341	2.170	50	1	DEGF	
O=C1c2cccnc2C(=O)c2ncc(CBr)cc21	26822670	BURDIDMYOSZEKU-UHFFFAOYSA-N	303.115	2.147	50	1	DEGF	
O=C(CCl)N[C@H](Cc1ccco1)C(=O)Nc1ccc(F)cc1	35949624	AQMQLBUQFGAJAX-CYBMUJFWSA-N	324.739	2.324	50	1	DEGF	
CC[C@]1([C@H](Cl)C(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587418571	UDYGDZKVCDUIPK-HQQWDMGQSA-N	324.760	2.372	50	1	DEGF	
O=C(NN/C=C1\C=CC=CC1=O)NC12CC3CC(CC(C3)C1)C2	13122454	NYDLRAVPOWAJCX-RVDMUPIBSA-N	313.401	2.338	50	3	DEGF	
Cc1ccc(NNC(=O)[C@@H](O)[C@H](N)CC2CCCCC2)cc1	6522559	IQMLIGOOOFEBAH-CVEARBPZSA-N	305.422	2.097	50	1	DEGF	in-vivo
CC1(C)CC(NC(=O)N(CCCl)N=O)CC(C)(C)N1[O]	100660418	UAXKBFHONACCHL-UHFFFAOYSA-N	305.786	2.285	50	1	DEGF	
Cc1ccc2oc(=O)n(CC(=O)N/N=C/c3ccccc3)c2c1	28868901	UMIQGOGCORQDQS-VCHYOVAHSA-N	309.325	2.053	50	1	DEGF	
C[C@@H]1CC[C@H]2[C@]3(CCN=N3)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4	43833492	YUPNMPDCTXBNGE-JKILWEBLSA-N	322.361	2.354	50	1	DEGF	
O=C(/C=C/c1ccc2c(c1)OCO2)N/N=C/c1ccccc1O	84652459	IYOAQCIMCXLKLV-MJOGEOKXSA-N	310.309	2.284	50	1	DEGF	
IC[C@@H]1CN/C(=N\c2ccccn2)S1	19645603	MEHQURSTTQCAQD-SSDOTTSWSA-N	319.171	2.209	50	1	DEGF	
CCCc1c(O)ccc2c1O[C@H]([C@H](Cl)C(=O)OC)CC2=O	587457670	AFCJOWLUNKMRCN-STQMWFEESA-N	312.749	2.459	50	1	DEGF	
N#C/C(=C/c1ccccc1)c1nc2ccc(C(=O)NN)cc2[nH]1	587186927	ANJVGTDPEZORSX-JYRVWZFOSA-N	303.325	2.231	50	1	DEGF	
O=C(N/N=C/c1coc2cc(O)ccc2c1=O)c1ccccc1	1772610538	LYGHSTNCGAHIBL-GIJQJNRQSA-N	308.293	2.263	50	1	DEGF	
COc1cc(C(=O)O[C@@H]2CC(C)=C(C=O)[C@@H]2CC=O)ccc1O	2356540510	AACPCHASEXVGDC-SWLSCSKDSA-N	318.325	2.051	50	1	DEGF	
C[C@@H]1CC[C@H]2[C@]3(CCN=N3)C(=O)O[C@@H]3O[C@@]4(C)CC[C@H]1[C@]32OO4	43833482	YUPNMPDCTXBNGE-DFRDNEDBSA-N	322.361	2.354	50	1	DEGF	
CCOC(=O)C1=C(C)NC(N)=C(C#N)[C@H]1c1ccc(F)cc1	4149333	HKPMKETWCMGPNE-CQSZACIVSA-N	301.321	2.043	50	1	DEGF	
Cc1ccsc1/C=N/NC(=O)CCCCCCC(=O)NO	95808225	FUUNNUKRIXUYOL-XNTDXEJSSA-N	311.407	2.353	50	1	DEGF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@H]1CC[C@H](O)[C@]2(C)C(=O)OC(=O)[C@@H]3[C@@H]12	2356684798	YKJVIMGPKWSYNI-OQMXYWMJSA-N	316.397	2.456	50	1	DEGF	
N#Cc1ccc(OCC(=O)N/N=C2\CCc3ccccc32)cc1	5164433	YQHJLZVFEJBAQB-LVZFUZTISA-N	305.337	2.404	50	3	DEGF	
O=C(NN(C(=O)c1ccncc1)c1ccccc1)c1ccncc1	169324621	PISLYNHALQGVLP-UHFFFAOYSA-N	318.336	2.468	50	1	DEGF	
N#C/C(=C\c1ccccc1)c1nc2ccc(S(N)(=O)=O)cc2[nH]1	587187454	HHYPWWJGROGCLM-XYOKQWHBSA-N	324.365	2.274	50	1	DEGF	
CC(C)(NC(=O)CCl)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1	587009405	DPMTUGFWOHHBGR-UHFFFAOYSA-N	314.704	2.200	50	1	DEGF	
C=C1CCC[C@]2(COC(C)=O)C[C@H]3OC(=O)[C@@H](C)[C@H]3C[C@@]12OO	238780274	NBDSLJJVKIEFJQ-RFOKVQRGSA-N	324.373	2.476	50	1	DEGF	
C=C(CCl)[C@@H]1CC[C@]2(C)OC3=C(C[C@@H]12)C(=O)[C@]1(O)CO[C@@H]3C1	685935939	ULIMJJCKZUDUCO-OBWXAGNPSA-N	324.804	2.343	50	1	DEGF	biogenic,in-vitro
COC(=O)Oc1cc(O)c2c3c(c(O)cc(C)c13)C(=O)OC2=O	166065397	FACFFGSWYVJCAD-UHFFFAOYSA-N	318.237	2.015	50	1	DEGF	
CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)CCl	26668404	CVSYUCJVNDYEQN-FZMZJTMJSA-N	317.838	2.496	50	1	DEGF	
O=C(O[C@H]1CS[S@](=O)C1)c1ccccc1Br	96914532	OGWLRDDGTOCKSY-HYORBCNSSA-N	321.217	2.385	50	1	DEGF	
CC1=C/C(=N\NC(=O)c2cccnc2)c2c(O)cccc2C1=O	84634179	HWIGZXBGUJHZPY-CPNJWEJPSA-N	307.309	2.064	50	1	DEGF	
O=[N+]([O-])OC[C@H](CSSc1ccc(F)cc1)O[N+](=O)[O-]	34028355	IYTFKVNRHLAVPG-MRVPVSSYSA-N	324.311	2.351	50	1	DEGF	
C=C1C(=O)O[C@@H]2C3=C(CC[C@]3(C)OO)[C@H](C)C[C@H](OC(C)=O)[C@@H]12	2356410289	GULZLZFYSZWJEZ-IXQHZVHYSA-N	322.357	2.394	50	1	DEGF	
CN(C)c1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1	40979432	OERYKUFQIHKSQM-OQLLNIDSSA-N	318.358	2.486	50	1	DEGF	
CS(=O)(=O)c1ccc2nc(/C=C\CBr)[nH]c2c1	586974212	SSSHWDJZVTWPLI-IHWYPQMZSA-N	315.192	2.375	50	1	DEGF	
Cn1cnnc1SC/C(O)=C(\C#N)c1nc2ccccc2[nH]1	101881561	DOKMBGLJWOEZRT-XFXZXTDPSA-N	312.358	2.276	50	1	DEGF	
CCOC(=O)[C@H](Cl)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587372431	LGVUXRBJNKQJMT-DZGCQCFKSA-N	311.765	2.472	50	1	DEGF	
CC(C)(C)[Si](C)(C)OC[C@H]1C=C[C@H](n2ccc(=O)[nH]c2=O)O1	170069557	FLRIWZYQDCAULI-DGCLKSJQSA-N	324.453	2.012	50	1	DEGF	
C[C@@H](Br)CN[C@@H]1CCc2cc(O)c(O)cc2C1	29559176	BVJKNDDMZSNCSZ-LDYMZIIASA-N	300.196	2.328	50	1	DEGF	
NNC(=O)c1ccc2nc(/C=C\c3ccccc3C(=O)O)[nH]c2c1	586879311	KWYLFPHYDDIPSK-VURMDHGXSA-N	322.324	2.035	50	1	DEGF	
O=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1[C@H]2CCCC[C@@H]12	17952028	FJLUTUDHBDVQRP-HWYHXSKPSA-N	320.305	2.382	50	1	DEGF	
O=C(NCCCCCI)n1ccnc1	26183635	QYNRDTBKACLIHH-UHFFFAOYSA-N	307.135	2.046	50	1	DEGF	
CN(C)CCSSCCNC(=O)Cc1ccsc1	618009648	GIAHADWXWRCJRT-UHFFFAOYSA-N	304.506	2.350	50	1	DEGF	
NNC(=O)c1nn(-c2ccccc2)c2c1CCc1ccccc1-2	957993488	XLUZWVSIDQPRSM-UHFFFAOYSA-N	304.353	2.241	50	1	DEGF	
O=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H]1[C@H]2CCCC[C@H]21	252426601	FJLUTUDHBDVQRP-IWIIMEHWSA-N	320.305	2.382	50	3	DEGF	
CCn1cc(/C=N\NC(=O)[C@]2(C)CC2(Cl)Cl)c(C)n1	13136072	XNDBFQUYYPNZIM-MEVQPNOLSA-N	303.193	2.245	50	3	DEGF	
O=C(CCl)N[C@H](Cc1ccco1)C(=O)Nc1ccccc1	98083808	UTYZPJCNFZDMDB-CYBMUJFWSA-N	306.749	2.184	50	1	DEGF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)NN	587862474	BHRHAPDJARGHIC-UHFFFAOYSA-N	300.240	2.009	50	1	DEGF	
O=C(O[C@@H]1CS[S@](=O)C1)c1ccccc1Br	96914531	OGWLRDDGTOCKSY-VGDKGRGNSA-N	321.217	2.385	50	1	DEGF	
C/C(=N\NC(=O)[C@H]1COc2ccccc2O1)c1ccc(C)o1	779720	QRPNGGYJOQLDMM-QAEAHILHSA-N	300.314	2.268	50	3	DEGF	
COc1ccc2occ(CCNC(=O)CBr)c2c1	13781794	TWGRIJOXZHKWMC-UHFFFAOYSA-N	312.163	2.495	50	1	DEGF	
O=C1OC(=O)c2cc(-c3nc4ccc([N+](=O)[O-])cc4[nH]3)ccc21	586905778	BTQUSIFBBHLTPX-UHFFFAOYSA-N	309.237	2.449	50	1	DEGF	
N#CC1=CC=CC(=NC2=C(Nc3ccccc3)NSN2)C1=O	2356705042	RSLIOYZWKKIMBG-UHFFFAOYSA-N	309.354	2.011	50	1	DEGF	
COC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CCC[C@@]3(OCOO3)[C@H]21	49867736	UFWMHWUUKNSLOE-XCETWFKVSA-N	312.362	2.023	50	1	DEGF	
Cc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1N	40429221	VGQXRJFIKXWSEI-VIZOYTHASA-N	304.331	2.311	50	1	DEGF	
Cc1sc2c(c1C)CCN[C@@]2(C)CNC(=O)[C@@H](C)Cl	963029125	UFEOGEFOSYRCGT-OTYXRUKQSA-N	300.855	2.469	50	1	DEGF	
Cc1ccc(C)c(NC(=O)CCC(=O)NN/C=C2/C=CC=N2)c1	13122168	TUHZHWCAWKJQOA-KAMYIIQDSA-N	312.373	2.125	50	3	DEGF	
CC(=O)C1=C(O)/C(=C(\C)Nc2ccc(C)cc2)C(=O)OC1=O	169316770	TWSHWUMSEARVQW-XFXZXTDPSA-N	301.298	2.165	50	1	DEGF	
Cc1nc2cc(C(=O)N/N=C\c3ccco3)c([N+](=O)[O-])cc2[nH]1	40980409	XEWDYHPYGPWSCF-CHHVJCJISA-N	313.273	2.136	50	1	DEGF	
CC1=C(C=O)[C@H](CC=O)[C@H](OC(=O)C=Cc2ccc(O)cc2)C1	2356470676	CAVGIUNRQKBMHM-DOTOQJQBSA-N	314.337	2.442	50	1	DEGF	
COc1cc2c3c(c1)O[C@](CCl)(c1cnc(O)[nH]1)[C@@H](C2)C3=O	587423120	SBZZAHAXGXTJCC-VFZGTOFNSA-N	320.732	2.006	50	1	DEGF	
CCOC(=O)[C@H]1CCC[C@H](NC(=O)N(CCCl)N=O)C1	5857621	YFDRQXFULJWHDW-UWVGGRQHSA-N	305.762	2.040	50	1	DEGF	
O=C(N/N=C/c1ccc(O)c(O)c1O)c1cc2ccccc2o1	1857746011	PHJTWBVRHXAQGR-CAOOACKPSA-N	312.281	2.314	50	1	DEGF	
O=C(O)CCCCCCC(=O)N/N=C/c1cc(F)ccc1O	95808594	APPHSKOHPYMNRU-LICLKQGHSA-N	310.325	2.407	50	1	DEGF	
C[C@]1(C[S@@](=O)c2ccccc2)OO[C@H]2C[C@@H]1CC[C@@]2(C)O	169370604	PSIBBPZCPMVMIN-MJPLVTDVSA-N	310.415	2.434	50	1	DEGF	
CCOC(=O)[C@@H](Cl)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587416763	DXBQEWBQLDKCHM-QSGSBWRWSA-N	324.760	2.372	50	1	DEGF	
Cc1ccc([C@H](C)[C@H](O)c2nc3ccc(C(=O)NN)cc3[nH]2)cc1	586891819	QNJAXNNPSNGCLV-ZBEGNZNMSA-N	324.384	2.312	50	1	DEGF	
CCOC(=O)c1c(SC)nn(C)c1NCCCN=C=S	103273989	MAFMQAWMFUEKDO-UHFFFAOYSA-N	314.436	2.224	50	1	DEGF	
NNC(=O)c1ccc2nc(-c3cc4cc(N)ccc4o3)[nH]c2c1	587251949	OWUNTKIGFOWNHD-UHFFFAOYSA-N	307.313	2.162	50	1	DEGF	
O=C1OC(=O)c2cc(-c3nc4cc5cn[nH]c5cc4[nH]3)ccc21	586905818	CYRYIVOHXYGLGN-UHFFFAOYSA-N	304.265	2.417	50	1	DEGF	
COc1cc(/C=N/NC(=O)c2ccc3nc(C)[nH]c3c2)ccc1O	1772602355	ACUPXHVGTOVQAU-GIJQJNRQSA-N	324.340	2.349	50	1	DEGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C=C(C)[C@@]1(OO)CC=C(C)[C@H]21	2356512694	BFENHNFSFSAWFO-YCCFLXJFSA-N	320.341	2.170	50	1	DEGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CNC(=O)[C@H](C)Cl)O2	587374582	YVHYRCILXNOEHE-VFZGTOFNSA-N	310.781	2.045	50	1	DEGF	
N#Cc1ccccc1SCc1nc2ccc(C(=O)NN)cc2[nH]1	586965212	TZBCNIQDXJYZPI-UHFFFAOYSA-N	323.381	2.330	50	1	DEGF	
COC(=O)CC[C@]1(CCl)CC(=O)c2cc(C)cc(N)c2O1	587372422	LEWQZXABNYNEJX-OAHLLOKOSA-N	311.765	2.473	50	1	DEGF	
C/C=C(\C=O)[C@@H](CC=O)CC(=O)OCCc1ccc(O)cc1	15217444	VPOVFCBNUOUZGG-CIZTXSLNSA-N	304.342	2.218	50	1	DEGF	endogenous,in-man
COC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](C)Br	36387616	JMOOMMAKKPYTJK-PSASIEDQSA-N	301.136	2.168	50	3	DEGF	
COC(=O)[C@]1(CCCCl)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587419643	FSLLDMWPBPLWIF-BDJLRTHQSA-N	324.760	2.373	50	1	DEGF	
O=C/C=C/c1cccc(-c2ccc3c(O)nc(O)nc3n2)c1F	587368747	WGKPVYJMZYSCMB-DUXPYHPUSA-N	311.272	2.454	50	1	DEGF	
Cc1cc(C(=O)N/N=C\c2c(C)nn(-c3ccccc3)c2C)[nH]n1	13111439	GQZKTKKWWAKNBL-ZDLGFXPLSA-N	322.372	2.285	50	1	DEGF	
CCn1nc(C)c(/C=N\NC(=O)c2ccc3c(c2)OCO3)c1C	13111524	REXKKZDXOGCOCK-IUXPMGMMSA-N	314.345	2.012	50	3	DEGF	
C/C(=N\NC(=O)Nc1nnc(S)s1)c1ccc(O)cc1	28863653	ATSBCPWZSVNLRN-AWNIVKPZSA-N	309.376	2.078	50	1	DEGF	
COC1=C/C(=C/C(C#N)=C2/NC(=O)c3ccccc3N2)C=CC1=O	13123932	AXNBHVXVNHLWOG-JUBDITTISA-N	319.320	2.173	50	3	DEGF	
O=C1C=C(n2cc(CCCCl)nn2)C(=O)c2c(O)cccc21	1857547371	WIOLWYIJJQBFMS-UHFFFAOYSA-N	317.732	2.075	50	1	DEGF	
CCN(CC)C(=S)SS(=O)(=O)c1ccc(N)cc1	1860815	JJRMLQGZHYPBNG-UHFFFAOYSA-N	304.462	2.317	50	1	DEGF	
C=C1CCC[C@]2(COC(C)=O)C[C@@H]3OC(=O)[C@H](C)[C@@H]3C[C@]12OO	2356485606	NBDSLJJVKIEFJQ-VJOHVRBBSA-N	324.373	2.476	50	1	DEGF	
O=C(C[n+]1ccccc1)N/N=C\c1ccc(Cl)c(Cl)c1	31949256	LRAPIMYWIJMYKN-MFOYZWKCSA-O	309.176	2.431	50	1	DEGF	
O=C(NNc1nc2ccccc2n2cccc12)c1cnccn1	8896	MJLHALWWIZZOGJ-UHFFFAOYSA-N	304.313	2.034	50	1	DEGF	
O=C(NCc1cccnc1)NNC(=O)Nc1cccc(Cl)c1	28948558	YLHXCQUNACWWQB-UHFFFAOYSA-N	319.752	2.271	50	1	DEGF	
CCCNC1=C(C#N)C(=N)C[C@@H]2Oc3cc(O)c(O)cc3C[C@@H]12	34804443	JPXHHRHNZKNSRP-HWPZZCPQSA-N	313.357	2.218	50	1	DEGF	
O=C(CCl)N1N=C(c2ccccc2)NN=C1c1ccccc1	28469444	BDKPSAMHBCKESV-UHFFFAOYSA-N	312.760	2.381	50	1	DEGF	
CC(=O)NC[C@@H]1O[C@H](CCC=C(C)C(C)=CC=O)[C@H](C)C[C@H]1O	2356754911	SFLJQCLAPBTFNR-DDBAPUKQSA-N	323.433	2.149	50	1	DEGF	
CC(=O)Oc1c(CCl)[nH]c2ccc(S(C)(=O)=O)cc12	587650117	XORPVUAHDGHXKA-UHFFFAOYSA-N	301.751	2.236	50	1	DEGF	
OB(O)CC1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1	618020207	KJQSKYXHPVRQNH-UHFFFAOYSA-N	317.116	2.270	50	1	DEGF	
CC[C@@]12CN(C(=O)OC)[C@H]3[C@@H](Br)[C@H]1CCC(=O)[C@H]32	254079813	UFVGAMDBFNYHBQ-JEUROIALSA-N	316.195	2.206	50	1	DEGF	
CC(C)(C)[Si](C)(C)OC[C@H]1C=C[C@@H](n2ccc(=O)[nH]c2=O)O1	170069549	FLRIWZYQDCAULI-YPMHNXCESA-N	324.453	2.012	50	1	DEGF	
COc1ccc(/C=N/NC(=O)CCc2ccc(O)cc2)c(O)c1	49070603	CYBDCZHGVJDFHH-WOJGMQOQSA-N	314.341	2.189	50	1	DEGF	
Cc1sc2c(c1C)CCN[C@]2(C)CNC(=O)[C@H](C)Cl	963029119	UFEOGEFOSYRCGT-LKFCYVNXSA-N	300.855	2.469	50	1	DEGF	
COc1ccc2c3c1O[C@H]1C=C(C=O)C[C@H]4[C@H](C2)N(C)CC[C@]314	194996437	XTIVAPSOXQJPHH-IWKLRQMXSA-N	311.381	2.099	50	1	DEGF	
CC(C)(C)c1cc(S(=O)(=O)/C=C/C#N)ccc1OCC(=O)O	147591925	ZNYCOILWEZPTAP-XBXARRHUSA-N	323.370	2.258	50	1	DEGF	
COC(=O)CCCCCCC[C@@H]1C(=O)C[C@@H](O)[C@H]1/C=C/C=O	33820413	HJQXDNVSMCDIJM-IATRPDGNSA-N	310.390	2.211	50	1	DEGF	
COC(=O)CCCCCCC(=O)N/N=C/c1ccc(O)cc1	95808691	QFTYMHARELTJHY-SFQUDFHCSA-N	306.362	2.356	50	1	DEGF	
N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCO)n1	13647713	FAIQUVMQXZIJEX-GXDHUFHOSA-N	311.370	2.291	50	1	DEGF	
CN(C)CCSSCCCC(=O)Nc1ccncn1	618007548	DNRAPFSFLRISNC-UHFFFAOYSA-N	300.453	2.138	50	1	DEGF	
CC1=C(C=O)[C@@H](CC=O)[C@H](OC(=O)C=Cc2ccc(O)cc2)C1	2356470677	CAVGIUNRQKBMHM-NVXWUHKLSA-N	314.337	2.442	50	1	DEGF	
C[C@@H]1OO[C@H](CC(=O)OC23CC4CC(CC(C4)C2)C3)[C@@H]2O[C@H]12	38158610	VRXUWEXILDQERY-BANZUURLSA-N	308.374	2.375	50	1	DEGF	
O=C(O[C@H]1CS[S@@](=O)C1)c1cccc(Br)c1	96283349	CJBSJFLJYYGYKO-FVMDXXJSSA-N	321.217	2.385	50	1	DEGF	
CCCCCCC[C@@H]1O[C@H]1CC#CC#C[C@H](O)[C@H](O)CCl	86035382	BPRJTLAULHNDLP-YVSFHVDLSA-N	312.837	2.472	50	1	DEGF	in-man
C[C@@H](Oc1ccc(C#N)cc1)c1nc2ccc(C(=O)NN)cc2[nH]1	587191038	MSMQFESMUXZXTJ-SNVBAGLBSA-N	321.340	2.178	50	1	DEGF	
CCOC(=O)[C@H](Cl)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587416762	DXBQEWBQLDKCHM-OOVXXXAESA-N	324.760	2.372	50	1	DEGF	
O=C(NN=C(c1ccccn1)c1ccccn1)c1ccncc1	28868898	XGRZOHOPXIICNA-UHFFFAOYSA-N	303.325	2.054	50	1	DEGF	
Cc1c(F)ccc2nc(CCNC(=O)CBr)[nH]c12	586971717	XMFXJJNYWGHVFM-UHFFFAOYSA-N	314.158	2.064	50	1	DEGF	
CC[C@@H](C)C(=O)OC1=C(OC)[C@](C)(OO)C(=O)C(C)=C1OC	2356790579	FSTYDTQKDNBWGJ-ANRSDYALSA-N	314.334	2.185	50	1	DEGF	
NNC(=O)c1ccc2nc(-c3cc(S)ccc3F)[nH]c2c1	587140131	CJEITOUJPGNOSM-UHFFFAOYSA-N	302.334	2.261	50	1	DEGF	
COc1ccccc1C(=O)N/N=C/c1cnc2ccccc2n1	4567156	FKPFNMCAEZKING-YBFXNURJSA-N	306.325	2.402	50	3	DEGF	
CN(C)S(=O)(=O)c1ccc2nc([C@@H](Cl)CCl)[nH]c2c1	587008164	LANIXGCEWZKLCD-QMMMGPOBSA-N	322.217	2.332	50	1	DEGF	
C[C@@]1(CS(=O)(=O)c2ccccc2)OO[C@H]2C[C@@H]1C[C@@H]1O[C@@]21C	169370677	KAKHQGMAZZZTOA-VLVIQNCWSA-N	324.398	2.117	50	1	DEGF	
CC(=O)C1=C(O)/C(=C(\O)Nc2ccccc2Cl)C(=O)OC1=O	169335635	AEWAZCVOAMRASY-ZRDIBKRKSA-N	323.688	2.006	50	1	DEGF	
C/C(=N/NC(=O)c1ccncc1)c1cccc(CN(C)C)c1O	28528847	OUEHAISTLUWCOF-UNOMPAQXSA-N	312.373	2.003	50	1	DEGF	
COc1nc(CBr)c(Br)c(OC)n1	28655609	TXNUTTSZWGCHMV-UHFFFAOYSA-N	311.961	2.151	50	1	DEGF	
COc1ccc(CNC(=O)/C(C#N)=C/c2ccc(CO)o2)cc1	95588534	ZPFBRQUTKCXVAC-MDWZMJQESA-N	312.325	2.004	50	1	DEGF	
Cc1ccc(OCC(=O)N/N=C\c2ccccc2)c([N+](=O)[O-])c1	38203670	SKOAWUKHWUWCGT-YVLHZVERSA-N	313.313	2.432	50	1	DEGF	
COc1cc(C(=O)O[C@@H]2CC(C)=C(C=O)[C@H]2CC=O)ccc1O	238785165	AACPCHASEXVGDC-IUODEOHRSA-N	318.325	2.051	50	1	DEGF	
N#C/C(C(=O)Nc1ccc(Cl)cc1)=C(/N)N1CCCCC1	6535884	ISJDAXNCNSGYCT-BUHFOSPRSA-N	304.781	2.458	50	1	DEGF	
C=C1C(=O)O[C@@H]2CC(=C)[C@]3(OO)CCC(=C)[C@@H]3[C@H](OC(C)=O)[C@H]12	2356553387	YBSZYUFWTJJIME-DRXUAVOGSA-N	320.341	2.170	50	1	DEGF	
COc1ccc(/C(C)=N/NC(=O)Nc2nnc(S)s2)cc1	28863654	CXBVPOUCAQNQBE-VGOFMYFVSA-N	323.403	2.381	50	1	DEGF	
N#C/C(=C\c1ccccc1)c1nc2ccc(C(=O)NN)cc2[nH]1	587186928	ANJVGTDPEZORSX-MDWZMJQESA-N	303.325	2.231	50	1	DEGF	
O=C(N/N=C/c1coc2ccccc2c1=O)c1ccc(O)cc1	19898349	PYZKSOVSTIWSBS-GIJQJNRQSA-N	308.293	2.263	50	1	DEGF	
COC(=O)c1ccnc2[nH]c(CCCCBr)nc12	586972328	MLCMIJHYTGNOFC-UHFFFAOYSA-N	312.167	2.462	50	1	DEGF	
C=CCC1=CC=C/C(=C\NNC(=O)c2ccccc2OC)C1=O	15961228	FUUVKXCTKNOOJQ-WYMLVPIESA-N	310.353	2.455	50	3	DEGF	
COc1ccc(N/C=C(\C#N)C(=O)NC(=O)c2ccccc2)cc1	6230419	IWJUPNOTMFSPAS-WYMLVPIESA-N	321.336	2.471	50	1	DEGF	
O=C1O[C@](CCCl)(c2ccccc2)C[C@H]1CN1CCOCC1	31840354	VBYWZGXAXGJREC-YOEHRIQHSA-N	323.820	2.406	50	1	DEGF	
CCn1ncc(/C=N\NC(=O)COc2cc(C)cc(C)c2)c1C	13111701	KMGBPBCRMHXXEY-NVMNQCDNSA-N	314.389	2.357	50	3	DEGF	
CCCNC1=C(C#N)C(=N)C[C@H]2Oc3cc(O)c(O)cc3C[C@@H]12	34804440	JPXHHRHNZKNSRP-QLJPJBMISA-N	313.357	2.218	50	1	DEGF	
C[C@@]1(C[S@](=O)c2ccccc2)OO[C@@H]2C[C@@H]1CC[C@@]2(C)O	100837028	PSIBBPZCPMVMIN-AZSAKSIPSA-N	310.415	2.434	50	1	DEGF	
NNC(=O)CCCN1C(=O)c2ccccc2N[C@H]1c1ccccc1	473134115	FUTBTWGGBOEDFH-QGZVFWFLSA-N	324.384	2.023	50	1	DEGF	
CNC(=O)C1=C(C)[C@@H]2CC[C@@H](C)[C@@H]3CC[C@@]4(C)OO[C@@]23[C@H](O1)O4	49784996	DFFTVHZXNUFWOX-AESOJRFVSA-N	323.389	2.252	50	1	DEGF	
O=C(O)c1ccc(N/C=N/NC(=O)c2ccccc2F)cc1O	72118924	JKOPIBJNNUWZCP-UHFFFAOYSA-N	317.276	2.015	50	1	DEGF	
Cn1cccc1[C@@]1(CCl)NCCc2c(C(=O)O)cccc21	963126591	WCCPBRKFSQSJPV-INIZCTEOSA-N	304.777	2.351	50	1	DEGF	
N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)N1C=CCC=C1	1857600227	HMUOVTGFRYGNTK-IZZDOVSWSA-N	313.269	2.173	50	1	DEGF	
O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)C1[C@@H]2CCCC[C@@H]12	101595404	ARSZCKFGFCEFGU-VIWCAORXSA-N	303.318	2.187	50	1	DEGF	
C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(C=O)CC[C@H]12	2356477165	PJAUFUQXFIQLKB-HZPDHXFCSA-N	304.342	2.273	50	1	DEGF	
C/C(=N/NC(=O)CCn1nnc2ccccc21)c1cccs1	13113851	LAEAICIHMHJQSL-WJDWOHSUSA-N	313.386	2.423	50	1	DEGF	
N#CC1=C2CCOC[C@H]2[C@@H](c2cccnc2)C(C#N)(C#N)C1=N	169688754	MHWMPZNAOOISMM-HUUCEWRRSA-N	303.325	2.089	50	1	DEGF	
C[C@H](C(=O)O)[C@@H]1CC[C@](O)(CCl)[C@H]2CCC(C(=O)O)=C[C@H]21	2356553658	BBMULDVHVPMLBG-WJYQBBMDSA-N	316.781	2.124	50	1	DEGF	
COc1cccc(NC(=O)N/N=C2\C(=O)Nc3ccccc32)c1	71330041	PPMPQSCZUHNJRR-UHFFFAOYSA-N	310.313	2.173	50	1	DEGF	
Cc1ccc(NC(=O)NCCSSCCN(C)C)nc1	618007812	QVFZIVACBCQHKO-UHFFFAOYSA-N	314.480	2.455	50	1	DEGF	
C[C@@]1(O)CC[C@@H]2C[C@@H]1OO[C@@]2(C)C[S@@](=O)c1ccccc1	169330093	PSIBBPZCPMVMIN-ZBIZDXQSSA-N	310.415	2.434	50	1	DEGF	
BrC/C=C\c1nc2nc(Br)c[nH]c-2n1	586972546	WJAKIAXAXMMQQN-UPHRSURJSA-N	317.972	2.475	50	1	DEGF	
CC[C@@]1([C@H](Cl)C(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587418576	UDYGDZKVCDUIPK-QSGSBWRWSA-N	324.760	2.372	50	1	DEGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(c1cnc(O)[nH]1)O2	587371559	GUHIBBXVTFRLQU-AWEZNQCLSA-N	307.737	2.105	50	1	DEGF	
O=C(NN/C=C1\C=Nc2ccccc21)[C@@H]1COc2ccccc2O1	13123362	LGFGRKAYDLIRPD-JICACKBISA-N	321.336	2.204	50	3	DEGF	
O=C(NNc1ccccc1)c1ccc2ccc(C(=O)O)c(O)c2n1	26497837	APDPIFQMXPZRHU-UHFFFAOYSA-N	323.308	2.396	50	1	DEGF	
O=C(N/N=C\c1ccccc1Cl)c1cc(O)c(O)c(O)c1	33296468	GNNARZPMVVADHF-APSNUPSMSA-N	306.705	2.221	50	1	DEGF	
CC(C)(C)[Si](C)(C)Oc1cc(CO)cc2c1cc(=N)o[n+]2[O-]	195484888	IOKQKPQVQUJKKT-UHFFFAOYSA-N	322.437	2.422	50	1	DEGF	
CN(C)CCSSCCNC(=O)c1ccc2[nH]ccc2n1	618018179	VKNGJKATHCBZDQ-UHFFFAOYSA-N	324.475	2.236	50	1	DEGF	
NNC(=O)c1cc(-c2cccs2)nn1-c1ccc(F)cc1	957656330	MCJXEHIOWPMHOL-UHFFFAOYSA-N	302.334	2.343	50	1	DEGF	
N#Cc1cc2nc(-c3ccc4c(c3)C(=O)OC4=O)[nH]c2cc1C#N	586907119	SJEJZNIBIHLUFW-UHFFFAOYSA-N	314.260	2.284	50	1	DEGF	
O=CN[C@H](CC(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1	43649523	GEDJIPZUIABJOX-OAHLLOKOSA-N	314.297	2.378	50	1	DEGF	
Cc1ccc(C(=O)/C=C\c2nc3ccc(C(=O)NN)cc3[nH]2)cc1	587964900	DZXAFZBVRYIHAU-HJWRWDBZSA-N	320.352	2.371	50	1	DEGF	
O=CC1=C(Cl)c2sc3nc4n(c(=O)c3c2CC1)CCC4	45284925	YTXUNOVATQGFPV-UHFFFAOYSA-N	306.774	2.499	50	1	DEGF	
CCOC(=O)[C@H]1CC[C@H](NC(=O)N(CCCl)N=O)CC1	299846924	KTPPFFGIIASXSR-MGCOHNPYSA-N	305.762	2.040	50	1	DEGF	
Cc1ccc(NCC(=O)N/N=C\c2ccc(C(=O)O)cc2)cc1	33308023	CHWGXLXOPNVABR-GRSHGNNSSA-N	311.341	2.255	50	1	DEGF	
O=C(Cc1cc(O)n[nH]1)N/N=C\c1c(Cl)cccc1Cl	12466798	IQCQUXNRSVBJTA-UUASQNMZSA-N	313.144	2.115	50	1	DEGF	
Cc1ccc([C@H](C)[C@@H](O)c2nc3ccc(C(=O)NN)cc3[nH]2)cc1	586891817	QNJAXNNPSNGCLV-MEDUHNTESA-N	324.384	2.312	50	1	DEGF	
CC1=CC=C[C@@H]2N=C(SSC3=N[C@@H]4C=CC=C[C@@H]4N3)N[C@H]12	53186369	YBQXXFCTYJCMJZ-QNWHQSFQSA-N	316.455	2.403	50	1	DEGF	
COC(=O)[C@@H](OC(=O)c1ccccc1)[C@H](C)Br	36387613	JMOOMMAKKPYTJK-WPRPVWTQSA-N	301.136	2.168	50	3	DEGF	
C[C@H](C(=O)NNC(=O)NO)c1cccc(Oc2ccccc2)c1	84604339	XLCKVGQIEAUWSP-NSHDSACASA-N	315.329	2.302	50	1	DEGF	
NCSCC[C@H](CCCCC(=O)O)SSCCO	5975463	BFRWEULQQALYNZ-JTQLQIEISA-N	313.510	2.413	50	1	DEGF	in-vivo
OB(O)c1cc(/N=N/c2ccc(Br)cc2)ccc1O	170057364	IBNHSVBPKYGEMS-FOCLMDBBSA-N	320.939	2.250	50	1	DEGF	
CCOCCOC(=O)/C(C#N)=C(\NCc1ccoc1)C(C)C	35329768	OWAZQEDHHBTUAG-PFONDFGASA-N	306.362	2.383	50	1	DEGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(/C(C#N)=C\N(C)C)O2	587371518	GCSUMVXDDVMARO-JXMNSVBMSA-N	319.792	2.489	50	1	DEGF	
CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)CCl	26668394	CVSYUCJVNDYEQN-SMDDNHRTSA-N	317.838	2.496	50	1	DEGF	
CN1CCC2=C(C#N)C(=N)C(C#N)(C#N)[C@@H](c3ccncc3)[C@@H]2C1	169688756	WFUGFGFDNKBSIR-CVEARBPZSA-N	316.368	2.004	50	1	DEGF	
O=CN[C@@H](CC(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1	43649525	GEDJIPZUIABJOX-HNNXBMFYSA-N	314.297	2.378	50	1	DEGF	
CN(C)CCSSCCNC(=O)Cc1ccc(F)cc1	618008081	AHJOYHFUYUCOCU-UHFFFAOYSA-N	316.467	2.427	50	1	DEGF	
O=C(CCCCCC(=O)N/N=C/c1c[nH]c2ccccc12)NO	95808890	NEFYMWBPUSEWBD-WOJGMQOQSA-N	316.361	2.074	50	1	DEGF	
COc1cc(/C(N)=C(\C#N)c2ccccn2)cc([N+](=O)[O-])c1O	1857598488	MMGZALZEKWDLIJ-UVTDQMKNSA-N	312.285	2.055	50	1	DEGF	
O=C(N/N=C/c1ccc(-n2ccnc2)cc1)c1ccccc1O	7900023	NJJNUZUZOJYQEK-YBFXNURJSA-N	306.325	2.342	50	1	DEGF	
COc1ccc([C@@H]2C(C#N)=C(N)Oc3c2c(C)nn3C)cc1F	1772605784	CZGVBSAJSCKCFU-CQSZACIVSA-N	314.320	2.094	50	1	DEGF	
COC[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)CCC[C@@]3(OCOO3)[C@@H]21	2356333674	UFWMHWUUKNSLOE-GMCZJSKOSA-N	312.362	2.023	50	1	DEGF	
O=[N+]([O-])/C(Br)=C/[C@@H]1CC[C@@H](Br)O1	28338962	YIMNUELQBNQWMX-ZHTATXEXSA-N	300.934	2.399	50	1	DEGF	
CC(=O)O[C@@H]1CC(C=O)=CCCC(C)=C[C@@H]2OC(=O)[C@H](C)[C@H]21	2356580267	NMOWIJYBUWYSLF-MSQAHXEGSA-N	306.358	2.351	50	1	DEGF	
NNC(=O)/C(=C/c1cnn(-c2ccccc2)c1)c1ccccc1	40865401	CNMMINIVHMBYJU-GZTJUZNOSA-N	304.353	2.403	50	1	DEGF	
NNC(=O)c1ccc2nc(CCCCc3cccc(O)c3)[nH]c2c1	586896754	XBJHLKZTMONPHE-UHFFFAOYSA-N	324.384	2.437	50	1	DEGF	
CCc1ccc2nc(CCNC(=O)CBr)[nH]c2c1	586971783	YUYSZOBEMPHRLR-UHFFFAOYSA-N	310.195	2.179	50	1	DEGF	
O=C(NNc1ncnc2sc3c(c12)CCC3)c1ccccn1	1772614034	VWNDBVMGLYTBSL-UHFFFAOYSA-N	311.370	2.332	50	1	DEGF	
O=C1OC(=O)c2cc(-c3nc4ccc(CCO)cc4[nH]3)ccc21	586906400	MBKCDXFAAPNODQ-UHFFFAOYSA-N	308.293	2.075	50	1	DEGF	
COc1cc(C(=O)O[C@H]2CC(C)=C(C=O)[C@@H]2CC=O)ccc1O	2356540511	AACPCHASEXVGDC-WFASDCNBSA-N	318.325	2.051	50	1	DEGF	
O=C(N/N=C\c1ccccc1)[C@@H]1Cc2c([nH]c3ccccc23)CN1	103177979	JVGLTYREYAQQMZ-QREGZJMFSA-N	318.380	2.333	50	1	DEGF	
CC(C)[C@@H]1CC[C@](C)(N=C=S)[C@@H]2C[C@H]3[C@H](O)[C@@]12O[C@@]3(C)O	2356657289	APGMRVREUPWQPH-NLWNOMGPSA-N	311.447	2.388	50	1	DEGF	
CN(C)CCSSCCNC(=O)c1ccc2nc[nH]c2c1	618017735	OUJSCFIYCLZDEA-UHFFFAOYSA-N	324.475	2.236	50	1	DEGF	
CCCc1c(O)ccc2c1O[C@H]([C@@H](Cl)C(=O)OC)CC2=O	587457669	AFCJOWLUNKMRCN-QWHCGFSZSA-N	312.749	2.459	50	1	DEGF	
Cn1cc(-c2nc3ccc(C(=O)NN)cc3[nH]2)c(C(F)(F)F)c1	587111913	IQZMHELKSLOZTN-UHFFFAOYSA-N	323.278	2.191	50	1	DEGF	
Cc1ccc2c(c1)/C(=N\NC(=O)CCCN)c1ccccc1C2=O	103194129	JPTBBHAZQPCMJP-PYCFMQQDSA-N	321.380	2.147	50	1	DEGF	
Cc1ccc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NN)cc1	40403687	YIMGHMAWUWQOGX-UHFFFAOYSA-N	309.369	2.158	50	1	DEGF	
C=C1C[C@H](O)[C@H](Br)C(C)(C)[C@]12CCC(=O)[C@H]1O[C@@H]12	2356847139	OUAUZXNKBWLNAL-XJBAAKRRSA-N	315.207	2.214	50	1	DEGF	
Cc1noc(-c2ccc(N3C[C@H](CN=C=S)OC3=O)cc2)n1	219753174	RKVWYXTXEMTMLQ-LBPRGKRZSA-N	316.342	2.473	50	1	DEGF	
O=C(Cc1ccccc1)NNc1nncc(-c2ccccc2)n1	1842284	PVEPTERMNYSGJD-UHFFFAOYSA-N	305.341	2.224	50	1	DEGF	
O=c1oc(OCCBr)cc2ccc([N+](=O)[O-])cc12	40834163	AKRYWCRCWXAMRY-UHFFFAOYSA-N	314.091	2.475	50	1	DEGF	
O=C(N/N=C/c1cccnc1Br)c1ccccc1O	95808998	CKIRBLKBBHZWDQ-LZYBPNLTSA-N	320.146	2.314	50	1	DEGF	
O=C(N/N=C/c1ccc(O)cc1)c1snnc1C(F)(F)F	103183173	JSCLERPGSAZJSB-PJQLUOCWSA-N	316.264	2.026	50	1	DEGF	
C/C(=N\NC(=O)c1ccc(Br)cc1)c1cnccn1	28964343	KHFIFUPHAVLETI-RQZCQDPDSA-N	319.162	2.393	50	1	DEGF	
CC(=O)[C@@]1(CBr)CC(=O)c2cc(C)cc(N)c2O1	587376891	YLOSBQHLCLUEKU-ZDUSSCGKSA-N	312.163	2.265	50	1	DEGF	
CCOC(=O)[C@@H](Cl)[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587372438	LGVUXRBJNKQJMT-UKRRQHHQSA-N	311.765	2.472	50	1	DEGF	
COc1cncc([C@H]2C(C#N)=C(N)Oc3cc(OC)ccc32)c1	34041195	UVYHDBQIQHRZPW-MRXNPFEDSA-N	309.325	2.317	50	1	DEGF	
CC[C@]12CN(C(=O)OC)[C@@H]3[C@H]1C(=O)CC[C@@H]2[C@H]3Br	254079808	UFVGAMDBFNYHBQ-BCPMIOLYSA-N	316.195	2.206	50	1	DEGF	
C=C1C(=O)O[C@H]2C=C(COC(C)=O)CCC=C(C=O)CC[C@@H]12	2356477163	PJAUFUQXFIQLKB-HOTGVXAUSA-N	304.342	2.273	50	1	DEGF	
CCOc1ccc2nc(C)cc(NNC(=O)c3cnccn3)c2c1	71342057	KRVZWOHCBUSHPW-UHFFFAOYSA-N	323.356	2.489	50	1	DEGF	
COC[C@H]1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3	42852103	AYAPAIGDBSBYFR-GYDAVGPASA-N	312.362	2.021	50	1	DEGF	
CC1(C)C[C@H]1C(=O)N/C(=C\CCCBr)C(=O)O	26021802	KMGHZFICBZGHCX-HXOPTJOXSA-N	304.184	2.292	50	1	DEGF	
CC[C@@]12CN(C(=O)OC)[C@H]3[C@@H](Br)[C@@H]1CCC(=O)[C@@H]32	195515922	UFVGAMDBFNYHBQ-AZRBTLBLSA-N	316.195	2.206	50	1	DEGF	
C[C@]1(C[S@@](=O)c2ccccc2)OO[C@@H]2C[C@@H]1CC[C@]2(C)O	139560353	PSIBBPZCPMVMIN-UTWKZGNVSA-N	310.415	2.434	50	1	DEGF	
CC1(C)C[C@@H]1C(=O)N/C(=C\CCCBr)C(=O)O	26021794	KMGHZFICBZGHCX-CPJBWDMUSA-N	304.184	2.292	50	1	DEGF	
CC(C)[C@H](NC(=O)c1ccccc1)C(=O)N/N=C\c1ccco1	5633351	NLHVCVYAVGNEMV-GZQZNAIASA-N	313.357	2.184	50	3	DEGF	
C/C(=N/NC(=O)CCC(=O)NCc1ccccc1)c1ccco1	15905789	JYGXPHKHBFYLTO-UYRXBGFRSA-N	313.357	2.216	50	1	DEGF	
CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)CCl	26668399	CVSYUCJVNDYEQN-RISCZKNCSA-N	317.838	2.496	50	1	DEGF	
Cc1cc(C)c2c(c1)/C(=N/NC(=O)Cc1ccc(O)cc1)C(=O)N2	72180572	OPXYCXJACDAYLH-UHFFFAOYSA-N	323.352	2.024	50	1	DEGF	
Cc1cc2[nH]c(C(C)(C)NC(=O)CCl)nc2cc1[N+](=O)[O-]	587009575	LSUSBOOLEDDKHW-UHFFFAOYSA-N	310.741	2.370	50	1	DEGF	
C[C@H](Oc1ccc(C#N)cc1)c1nc2ccc(C(=O)NN)cc2[nH]1	587191035	MSMQFESMUXZXTJ-JTQLQIEISA-N	321.340	2.178	50	1	DEGF	
CCOC(=O)N1CCC(=NNC(=O)c2ccc(F)cc2)CC1	7894297	JWWYAQWZOZFSBN-UHFFFAOYSA-N	307.325	2.164	50	1	DEGF	
CC1=C/C(=N\NC(=O)c2ccccc2O)c2c(O)cccc2C1=O	84634217	ZVFYCQYNIJUZQZ-CPNJWEJPSA-N	322.320	2.375	50	1	DEGF	
C[C@]1(O)CC[C@H]2C[C@@H]1OO[C@@]2(C)C[S@@](=O)c1ccccc1	169330100	PSIBBPZCPMVMIN-HLHGNOBRSA-N	310.415	2.434	50	1	DEGF	
CC1=CC=C[C@H]2N=C(SSC3=N[C@@H]4C=CC=C[C@@H]4N3)N[C@@H]12	53186372	YBQXXFCTYJCMJZ-XQHKEYJVSA-N	316.455	2.403	50	1	DEGF	
CC(C)C[C@H](NC(=O)Nc1ccccc1)C(=O)N(C)N(C)C#N	66103499	CLOALCKDNZPWBO-AWEZNQCLSA-N	317.393	2.009	50	1	DEGF	
O=C(CCc1nc(O)c2ccccc2n1)N/N=C/c1ccccc1	299856220	ISPKBUDEJNPURI-XDHOZWIPSA-N	320.352	2.418	50	1	DEGF	
Cc1ccc([C@H]2C(C#N)=C(N)N3C(=O)CSC3=C2C#N)cc1	45290273	SYDVYAFPYIPOQB-AWEZNQCLSA-N	308.366	2.097	50	1	DEGF	
N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCN)n1	13647707	MKCPBKSBJSKCJY-GXDHUFHOSA-N	310.386	2.257	50	1	DEGF	
COC(=O)CCCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/C=O	33820414	HJQXDNVSMCDIJM-LMZSTALFSA-N	310.390	2.211	50	1	DEGF	
O=C(OC1CSSC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	96283320	KUXGNMQNIKQVCF-UHFFFAOYSA-N	316.316	2.423	50	1	DEGF	
O=C(N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2)c1cccs1	15997642	DDJYBJUFKTVZMP-NSIKDUERSA-N	319.298	2.149	50	3	DEGF	
COC[C@@H]1C(=O)O[C@H]2[C@@H]3[C@@](C)(CCC[C@]34OCOO4)CC[C@H]12	2356333676	UFWMHWUUKNSLOE-YGNQVGSDSA-N	312.362	2.023	50	1	DEGF	
C[C@@H](C(=O)NNC(=O)NO)c1cccc(Oc2ccccc2)c1	84604341	XLCKVGQIEAUWSP-LLVKDONJSA-N	315.329	2.302	50	1	DEGF	
COc1ccc([C@H](C)NNC(=O)c2ccncc2)c(OC)c1	6437415	GEQQTRPYXXTMRI-NSHDSACASA-N	301.346	2.094	50	1	DEGF	
O=C(CCCCCC(=O)N/N=C/C=C/c1ccccc1)NO	95808312	VOZJRKQOIPLJOO-UVZCHINQSA-N	303.362	2.258	50	1	DEGF	
COc1ccc(-n2nc(-c3ccccc3)cc2C(=O)NN)cc1	957993445	MSVJYPWRADVTSD-UHFFFAOYSA-N	308.341	2.151	50	1	DEGF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)CC(=C)[C@]1(OO)CC=C(C)[C@H]21	238767555	HXGJNDZUVVMTKW-SOXILONMSA-N	320.341	2.170	50	1	DEGF	
CC1=CC=C[C@@H]2N=C(SSC3=N[C@@H]4C=CC=C[C@H]4N3)N[C@H]12	253642437	YBQXXFCTYJCMJZ-FVCCEPFGSA-N	316.455	2.403	50	1	DEGF	
O=C(N/N=C/c1ccc(O)cc1)c1ccc2c(c1)OCCCO2	1772642201	ZJKPYAVOWVAJNF-WOJGMQOQSA-N	312.325	2.317	50	1	DEGF	
O=C(NNC(=S)Nc1cccc(F)c1)c1ccccc1O	1857577107	XMJXMFJIACWJPA-UHFFFAOYSA-N	305.334	2.163	50	1	DEGF	
O=C(N/N=C\c1ccc(O)cc1O)c1ccc2ncccc2c1	1857604072	SENJSEJCGXLHIK-GRSHGNNSSA-N	307.309	2.410	50	1	DEGF	
COC(=O)Nc1nc(CCI)cs1	27214704	VMMBSDTZHKIBEY-UHFFFAOYSA-N	312.132	2.299	50	1	DEGF	
COc1ccc(Cl)cc1C#Cc1ccccc1C(=O)NN	587901679	MZEVOJWTWXFYHX-UHFFFAOYSA-N	300.745	2.352	50	1	DEGF	
COC(=O)CCCCCCC(=O)N/N=C/c1cc(O)ccc1O	95808764	UDMVXELZLVBXOY-GZTJUZNOSA-N	322.361	2.062	50	1	DEGF	
C[C@H](C#N)c1cccc(-c2nc3ccc(C(=O)NN)cc3[nH]2)c1	587188044	NYHHXZGMUMBTHQ-SNVBAGLBSA-N	305.341	2.460	50	1	DEGF	
O=C1C[C@@H](CCC#CCO[C@H]2CCCCO2)[S@@](=O)S1	169361443	DBZFFNJSOBKQNN-MVBJNABHSA-N	302.417	2.009	50	1	DEGF	
COc1cnc(C#N)nc1N(CC(C)C)NC(=O)OC(C)(C)C	58651275	WDKWKLWPMCMOEL-UHFFFAOYSA-N	321.381	2.259	50	1	DEGF	
CCCc1c(O)ccc2c1O[C@@H]([C@H](Cl)C(=O)OC)CC2=O	587457668	AFCJOWLUNKMRCN-OLZOCXBDSA-N	312.749	2.459	50	1	DEGF	
COc1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)ccc1C	40975048	VKGLQIMXHFMCSB-OVCLIPMQSA-N	303.274	2.269	50	1	DEGF	
COC(=O)CCCCCCC(=O)N/N=C/c1cccc(O)c1O	95808765	MWDQNTJWFIZXNL-GZTJUZNOSA-N	322.361	2.062	50	1	DEGF	
Nc1nc(C(F)(F)F)ccc1C(=O)N/N=C/c1ccccc1	1772580093	XTSUWPYFMSYLKL-UFWORHAWSA-N	308.263	2.447	50	1	DEGF	
CC1(C)OC[C@H]([C@H]2OC(C)(C)O[C@@H]2[C@@H]2CC(=O)SS2)O1	40763989	HYMQYMAMELDDKC-JZSSXWJLSA-N	320.432	2.338	50	1	DEGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(COC(CCl)=CC1=O)O2	587377318	WIFCSYDWJWQIPQ-HNNXBMFYSA-N	307.733	2.003	50	1	DEGF	
N#CC1=C2CCOC[C@@H]2[C@@H](c2cccnc2)C(C#N)(C#N)C1=N	169688753	MHWMPZNAOOISMM-LSDHHAIUSA-N	303.325	2.089	50	1	DEGF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(COC(CCl)=CC1=O)O2	587377320	WIFCSYDWJWQIPQ-OAHLLOKOSA-N	307.733	2.003	50	1	DEGF	
O=C1COc2cc3[nH]c(/C=C/CBr)nc3cc2N1	586974300	VFMRHNVUUAVAMG-OWOJBTEDSA-N	308.135	2.302	50	1	DEGF	
NCCSSCCCNC(=O)c1n[nH]c2ccccc12	618007849	RMBQLRLKVAXUKR-UHFFFAOYSA-N	310.448	2.023	50	1	DEGF	
C[C@H](C(=O)O)[C@@H]1CC[C@](O)(CCl)[C@@H]2CCC(C(=O)O)=C[C@@H]12	2356553653	BBMULDVHVPMLBG-LBSLZEFRSA-N	316.781	2.124	50	1	DEGF	
COC(=O)c1ccc(/C=N\NC(=O)c2cccc(F)c2)cc1	33303516	ALCDVDZGBVDXDV-ZDLGFXPLSA-N	300.289	2.376	50	1	DEGF	
NCCSSCCNC(=O)c1cc(-c2ccccc2)[nH]n1	618008037	WYNZXAWWKUWXFG-UHFFFAOYSA-N	322.459	2.147	50	1	DEGF	
C[C@@H]1CC[C@H]2[C@@](C)(F)[C@@H](O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4	101656662	DNFCAWPZXQHSKM-RMJJBCDNSA-N	302.342	2.279	50	1	DEGF	
COc1ccc2c3c1O[C@H]1C=C(C=O)C[C@H]4[C@@H](C2)N(C)CC[C@@]314	169335086	XTIVAPSOXQJPHH-MVWRLGRASA-N	311.381	2.099	50	1	DEGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(C(=O)CBr)O2	587376995	ZLXBBPHERBUGLM-ZDUSSCGKSA-N	312.163	2.265	50	1	DEGF	
COC(=O)/C(C#N)=C1\SCC(=O)N1c1cccc(Cl)c1	1857652859	WQSGERBPAHNRIU-BENRWUELSA-N	308.746	2.328	50	1	DEGF	
CC(C)[C@](C)(N)c1cn(CCSSCCN(C)C)nn1	618009596	FKYNQQGSXDSCGT-ZDUSSCGKSA-N	317.528	2.051	50	1	DEGF	
CC[C@]1([C@H](Cl)C(=O)OC)CC(=O)c2cc(C)cc(N)c2O1	587372452	LQMVCENOINDOIP-UKRRQHHQSA-N	311.765	2.472	50	1	DEGF	
COc1ccc([C@H]2C(C#N)=C(N)Oc3c2c(C)nn3C)cc1F	1772605783	CZGVBSAJSCKCFU-AWEZNQCLSA-N	314.320	2.094	50	1	DEGF	
O=C(N/N=C/c1ccncc1Br)c1ccccn1	95808852	BPUZTSLESCFKTC-FRKPEAEDSA-N	305.135	2.003	50	1	DEGF	
NNC(=O)c1ccc2nc(COC/C=C\c3ccccc3)[nH]c2c1	587781619	XPVIWZMNCRTWOO-DAXSKMNVSA-N	322.368	2.396	50	1	DEGF	
CCc1[nH]c2ccc(S(C)(=O)=O)cc2c1NC(=O)CCl	587649582	QJOLCBJAAGRDSR-UHFFFAOYSA-N	314.794	2.311	50	1	DEGF	
Cc1n[nH]c(O)c1CCC(=O)N/N=C/c1ccc(Cl)cc1	17950599	OVNRBEFXYPOIMB-LZYBPNLTSA-N	306.753	2.160	50	1	DEGF	
CC(=O)[C@@H]1C[C@H]2[C@@](C)(N=C=S)CC[C@@H](C(C)C)[C@@]2(O)[C@@H]1O	238734845	CZXKCKSITMMTPE-CMXYNOPPSA-N	311.447	2.231	50	1	DEGF	
O=[N+]([O-])OC[C@@H](CSSc1ccc(F)cc1)O[N+](=O)[O-]	34028356	IYTFKVNRHLAVPG-QMMMGPOBSA-N	324.311	2.351	50	1	DEGF	
C/C(=N\NC(=O)[C@@H]1COc2ccccc2O1)c1ccc(C)o1	779722	QRPNGGYJOQLDMM-VUVCFOEZSA-N	300.314	2.268	50	3	DEGF	
C/C(NNC(=O)c1ccncc1)=C1/C=Cc2ccccc2C1=O	104007429	YVIXCNGMJYZEFQ-NTCAYCPXSA-N	305.337	2.500	50	3	DEGF	
C=C1CCC[C@]2(COC(C)=O)C[C@@H]3OC(=O)[C@H](C)[C@H]3C[C@]12OO	2356485607	NBDSLJJVKIEFJQ-YIUHCBHRSA-N	324.373	2.476	50	1	DEGF	
CC(C)[C@@H]1CC[C@](C)(N=C=S)[C@@H]2C[C@@H]3[C@@H](O)[C@]12O[C@@]3(C)O	238766309	APGMRVREUPWQPH-GXADJQQRSA-N	311.447	2.388	50	1	DEGF	
CO[C@@]12CCN(C)C[C@H]1[C@H](c1ccc(C)cc1)C(C#N)=C(N)O2	71295686	GOSNIFFNNIDACV-LZLYRXPVSA-N	313.401	2.097	50	1	DEGF	
CC[C@@]12CN(C(=O)OC)[C@@H]3[C@@H](Br)[C@@H]1CCC(=O)[C@@H]32	195515918	UFVGAMDBFNYHBQ-LFUTUZGBSA-N	316.195	2.206	50	1	DEGF	
CN(C)CCSSCCNC(=O)c1c[nH]c2nccc-2c1	618018045	SJNUOMRUJNBBSX-UHFFFAOYSA-N	324.475	2.187	50	1	DEGF	
COc1ccc(Cl)cc1C#Cc1ccc(F)cc1C(=O)NN	587916935	UAZMJJNSGQVZDT-UHFFFAOYSA-N	318.735	2.491	50	1	DEGF	
O=C/C(Br)=C\Nc1cnc(Br)cn1	957582581	GPNUXVUGPRTAIP-ORCRQEGFSA-N	306.945	2.086	50	1	DEGF	
Cc1ccc(C)c2c1NC(=O)/C2=N\NC(=O)Cc1ccccc1	72180378	ODXBMFOZYOIWAG-UHFFFAOYSA-N	307.353	2.319	50	1	DEGF	
C=C(CCl)[C@@H]1CC[C@]2(C)OC3=C(C[C@@H]12)C(=O)[C@@]1(O)CO[C@H]3C1	2356341669	ULIMJJCKZUDUCO-CFXSOUKZSA-N	324.804	2.343	50	1	DEGF	
NCSCC[C@@H](CCCCC(=O)O)SSCCO	5975464	BFRWEULQQALYNZ-SNVBAGLBSA-N	313.510	2.413	50	1	DEGF	in-vivo
O=C(Cc1ccccc1)NN1C(=O)[C@H](Cl)[C@H]1c1ccccc1	1632055	AMRYZKMLZXCTLW-HZPDHXFCSA-N	314.772	2.451	50	1	DEGF	
NNC(=O)c1ccc2nc(Cc3c[nH]c4ccc(F)cc34)[nH]c2c1	587175146	QZJIDQHTQZDOBW-UHFFFAOYSA-N	323.331	2.378	50	1	DEGF	
COc1ccc2c(c1)c(CC(=O)NN)cn2Cc1ccccc1	13445870	ICTDGBWDHPWZQW-UHFFFAOYSA-N	309.369	2.231	50	1	DEGF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](OC(C)=O)CCC(=C)[C@@]3(OO)C[C@H]12	2356498380	VAVVMMAWZUQKLQ-ZJPZJRRFSA-N	322.357	2.394	50	1	DEGF	
Cc1c(C(=O)N/N=C/c2ccccc2)nnn1Nc1ccccc1	40876160	MDXNKDQZMNUNBQ-LDADJPATSA-N	320.356	2.226	50	1	DEGF	
COc1ccc(/C=N/NC(=O)Nc2ccncc2)cc1OC	96282434	BUYKIHNWCJPNLT-LICLKQGHSA-N	300.318	2.254	50	1	DEGF	
NNC(=O)c1ccc2nc(-c3ccc4c(c3O)CCCC4)[nH]c2c1	586898126	MCBCYKYGLXBTAL-UHFFFAOYSA-N	322.368	2.418	50	1	DEGF	
CS(=O)(=O)c1ccc2nc(/C=C/CBr)[nH]c2c1	586974213	SSSHWDJZVTWPLI-NSCUHMNNSA-N	315.192	2.375	50	1	DEGF	
C[C@]1(C[S@](=O)c2ccccc2)OO[C@@H]2C[C@@H]1CC[C@@]2(C)O	101260544	PSIBBPZCPMVMIN-RVOIMXKCSA-N	310.415	2.434	50	1	DEGF	
O=C(N/N=C\c1ccccc1)[C@H]1Cc2c([nH]c3ccccc23)CN1	103177983	JVGLTYREYAQQMZ-BYINCCNUSA-N	318.380	2.333	50	1	DEGF	
CCOC(=O)[C@H](Cl)[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587416760	DXBQEWBQLDKCHM-FUEDEBDSSA-N	324.760	2.372	50	1	DEGF	
O=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1[C@@H]2CCCC[C@@H]12	101852082	FJLUTUDHBDVQRP-NXEZZACHSA-N	320.305	2.382	50	3	DEGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CNC(=O)[C@@H](C)Cl)O2	587374580	YVHYRCILXNOEHE-PSLIRLAXSA-N	310.781	2.045	50	1	DEGF	
C/C(NNC(=O)Cc1ccc(Cl)cc1)=C1/C=CC=CC1=O	104011453	HZRRKINQUMTGNL-SDNWHVSQSA-N	302.761	2.472	50	3	DEGF	
C[C@@H]1OC2(CCN(C)CC2)C/C1=N\NC(=O)C1CCCCC1	26505715	QJBCBXQJNXAJTJ-BWVAZPDUSA-N	307.438	2.312	50	1	DEGF	
O=C(O[C@@H]1CS[S@](=O)C1)c1ccc(Br)cc1	96914527	KKRYSOHZMJVQCP-JDNHERCYSA-N	321.217	2.385	50	1	DEGF	
COC(=O)/C(C#N)=C1\SCC(=O)N1c1ccccc1Cl	1857770944	FICDDQRRPVSBAK-WQLSENKSSA-N	308.746	2.328	50	1	DEGF	
CC1(C)[C@@H]2CC[C@H](CNC(=N)CSS(=O)(=O)O)[C@H]1C2	105303990	VOOABHIKMGRJFC-OPRDCNLKSA-N	306.453	2.162	50	1	DEGF	
COc1ccc([C@H](C)NNC(=O)c2ccncc2)cc1OC	6437365	RANIGMSYOXBQJX-NSHDSACASA-N	301.346	2.094	50	1	DEGF	
C[C@@H]1CC[C@@H]2[C@]3(CCN=N3)C(=O)O[C@@H]3O[C@@]4(C)CC[C@H]1[C@]32OO4	43833477	YUPNMPDCTXBNGE-QRFSKZTGSA-N	322.361	2.354	50	1	DEGF	
O=C(O)CCCCCC(=O)N/N=C/c1ccccc1[N+](=O)[O-]	95808665	GKUZKVDHEKMAEN-XNTDXEJSSA-N	307.306	2.080	50	1	DEGF	
C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(C=O)CC[C@@H]12	2356477166	PJAUFUQXFIQLKB-JKSUJKDBSA-N	304.342	2.273	50	1	DEGF	
C#CCN1C(=O)[C@H](C)[C@@H]2CC[C@@H](C)[C@@H]3CC[C@@]4(C)OO[C@]32[C@H]1O4	1772650646	HMIIWDMPAPFRGV-REMDBXRQSA-N	319.401	2.314	50	1	DEGF	
C[C@@H]1CC[C@H]2[C@H](CC#N)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4	103106686	KLTNVMIGHJIZKH-QVYRZPTDSA-N	307.346	2.289	50	1	DEGF	
Nc1cccc(C(=O)NNC(=O)c2ccc(-n3cccc3)cc2)c1	1772644682	ZTTKEBNNNXHLIR-UHFFFAOYSA-N	320.352	2.134	50	1	DEGF	
CC1=CC=C[C@@H]2N=C(SSC3=N[C@@H]4C=CC=C[C@@H]4N3)N[C@@H]12	53186375	YBQXXFCTYJCMJZ-RNJOBUHISA-N	316.455	2.403	50	1	DEGF	
COc1cc(O)c2c(c1)C[C@@H](C[C@H](O)C(Cl)Cl)OC2=O	2356725904	NPNMWGANXLAJPR-WPRPVWTQSA-N	321.156	2.037	50	1	DEGF	
BrCCCCc1nc2ccc(-n3cnnn3)cc2[nH]1	586972379	OSCQMDNRCYDNQU-UHFFFAOYSA-N	321.182	2.256	50	1	DEGF	
COc1ccccc1N1N=C2COC(C)(C)C=C2C(C#N)=C1N	13838702	JVJCWCUWWXUARV-UHFFFAOYSA-N	310.357	2.300	50	1	DEGF	
COc1cc(O)c(/C=N\NC(=O)c2ccoc2C)c(OC)c1	299862566	NLLQVKDOHRFQOE-PXNMLYILSA-N	304.302	2.075	50	1	DEGF	
CC(=O)N1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3	43543976	QFNMYUYYABHWMU-UHFFFAOYSA-N	307.390	2.456	50	1	DEGF	
CC(=O)N[C@H](C(=O)N(C)/N=N/c1ccc(C#N)cc1)C(C)C	45484890	RMAQLZWQXLVDSP-HLAUDOPJSA-N	301.350	2.176	50	1	DEGF	
C[C@]1(O)CC[C@H]2C[C@H]1OO[C@@]2(C)C[S@](=O)c1ccccc1	100837032	PSIBBPZCPMVMIN-IFFVWNJCSA-N	310.415	2.434	50	1	DEGF	
C/C(=N\NC(=O)Nc1ccccc1)c1c(C(=O)O)noc1C	45372452	GLLYRMGEXOFNPV-LZYBPNLTSA-N	302.290	2.227	50	1	DEGF	
C=C1C(=O)O[C@@H]2C3=C(CC[C@]3(C)OO)[C@H](C)C[C@@H](OC(C)=O)[C@@H]12	2356410290	GULZLZFYSZWJEZ-WUFMCGSLSA-N	322.357	2.394	50	1	DEGF	
C[C@@H](Cl)C(=O)Nc1ccc2c(c1)CC[C@@H]1CC(=O)NN=C21	26379704	MMJIKWMAZJJCQO-PSASIEDQSA-N	305.765	2.039	50	1	DEGF	
Cc1cnoc1C(=O)NCCCSSCCN(C)C	618017053	ARRVJNKCHGLVCG-UHFFFAOYSA-N	303.453	2.046	50	1	DEGF	
O=S(=O)(OCCCl)c1c(F)c(F)c(F)c(F)c1F	1573670	MSDMGXQAORCCKH-UHFFFAOYSA-N	310.627	2.326	50	1	DEGF	
C[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1OCC(=CC=O)C(=O)[C@@]2(C)[C@]1(C)O	2356335147	UKYQFIGYVBBQHR-XKTOCJGBSA-N	306.402	2.293	50	1	DEGF	
O=CC1=CCC[C@](CC(=O)c2cc(O)ccc2O)(C(=O)O)C1	2356728190	BIAWVSQLGIZZHL-INIZCTEOSA-N	304.298	2.051	50	1	DEGF	
O=C1OC(=O)c2cc(-c3nc4cc5c(cc4[nH]3)OCO5)ccc21	586906128	JRZLMKWJNXQWRQ-UHFFFAOYSA-N	308.249	2.269	50	1	DEGF	
CC(=O)N[C@@H](CCCCN=C=S)C(=O)NCc1ccccc1	27525803	PTOXTKXVERLSDC-HNNXBMFYSA-N	319.430	2.081	50	1	DEGF	
CC(=O)NC[C@@H]1O[C@H](CC/C=C(C)/C(C)=C/C=O)[C@H](C)C[C@H]1O	199401273	SFLJQCLAPBTFNR-CSVGCSNTSA-N	323.433	2.149	50	1	DEGF	
C=CCC1=CC=C/C(=C\NNC(=O)c2ccc3nc[nH]c3c2)C1=O	15885189	RDOYYHSCEDGAGK-GXDHUFHOSA-N	320.352	2.323	50	3	DEGF	
COC(=O)c1cc2nc(CCCCBr)[nH]c2cn1	586972178	JRGWIWXFCCUZCX-UHFFFAOYSA-N	312.167	2.462	50	1	DEGF	
N[C@H](CCl)c1nc2ccc(I)cc2[nH]1	587010930	OJHZWQLICBMXOZ-ZCFIWIBFSA-N	321.549	2.406	50	1	DEGF	
N#CC1=C2NC(=O)c3ccccc3N2[C@@H](c2ccccc2)C1=O	101730640	GPJAFDRFLJPTNU-HNNXBMFYSA-N	301.305	2.296	50	3	DEGF	
CN(C)CCSSCCNC(=O)c1ccc(C#N)cc1	618007616	CDZYYSGHUSBIMF-UHFFFAOYSA-N	309.460	2.231	50	1	DEGF	
CC(=O)SCc1cc(O)n(-c2ccnc(CCl)n2)c1O	587941831	SONVEWDACIJWGK-UHFFFAOYSA-N	313.766	2.197	50	1	DEGF	
COC(=O)CCCCCCC[C@@H]1C(=O)C[C@H](O)[C@@H]1/C=C/C=O	231929920	HJQXDNVSMCDIJM-CZXWYKSASA-N	310.390	2.211	50	1	DEGF	
CCOC(=O)c1c(CCl)[nH]c2ccc(S(C)(=O)=O)cc12	587650245	ZWJSHNCNRWIRSB-UHFFFAOYSA-N	315.778	2.487	50	1	DEGF	
COC(=O)[C@H](Cl)c1[nH]c2ccc(S(C)(=O)=O)cc2c1C	587648907	JEOHYCQXUCFLAH-LLVKDONJSA-N	315.778	2.333	50	1	DEGF	
CNc1ccc(C(=O)NCCSSCCN(C)C)cc1	618007795	ILJNXJJTSALZPK-UHFFFAOYSA-N	313.492	2.401	50	1	DEGF	
COc1cccc(NCC(=O)N/N=C2\CCCc3cnccc32)c1	1772630724	NKZKSFKCRMCQQH-HEHNFIMWSA-N	324.384	2.359	50	1	DEGF	
CC(=O)[C@@H]1C[C@H]2[C@@](O)([C@@H](C(C)C)CC[C@@]2(C)N=C=S)[C@@H]1O	2356484673	CZXKCKSITMMTPE-JTAWPXLSSA-N	311.447	2.231	50	1	DEGF	
CCCN(N=O)C(=O)Nc1ccc([C@H]2CC(=O)N(C)C2=O)cc1	5784838	HJYPXQZSBUGHJT-GFCCVEGCSA-N	318.333	2.084	50	1	DEGF	
O=C(N/N=C\c1cc(O)ccc1O)c1ccc2ncccc2c1	1857568345	BWPRQTNUDATGMW-GRSHGNNSSA-N	307.309	2.410	50	1	DEGF	
O=C(N/N=C\c1cc2c(cc1Cl)OCO2)c1cccnc1	33314536	MFTXEDAEWWNLCV-IDUWFGFVSA-N	303.705	2.228	50	3	DEGF	
COc1ccc(-c2cc(C(=O)NN=Cc3cccn3C)[nH]n2)cc1	263590507	NRAPZDHQLPZRIP-UHFFFAOYSA-N	323.356	2.188	50	3	DEGF	
CCOC(=O)[C@@H](Cl)[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587416761	DXBQEWBQLDKCHM-HQQWDMGQSA-N	324.760	2.372	50	1	DEGF	
C=CCNC(=O)[C@]12CC[C@@](C)(C(=O)[C@@H]1Br)C2(C)C	102974439	JRRPIBNLDTXMLD-HERUPUMHSA-N	314.223	2.448	50	1	DEGF	
CC[C@@H](C)C(=O)O[C@]1(C)C(=O)C(C)=C(OC)C(OO)=C1OC	2356805133	ZPXWTIVGKXEBNM-ANRSDYALSA-N	314.334	2.185	50	1	DEGF	
O=C(CCCl)NNc1nncc(-c2ccc(Cl)cc2)n1	33865587	FTWPUJINALOGEX-UHFFFAOYSA-N	312.160	2.264	50	1	DEGF	
O=C(CN[C@@H]1C[C@H]1c1ccc(F)c(F)c1)N/N=C/c1ccco1	1857754877	QJYRKJPCALJYOR-TUHFMUSMSA-N	319.311	2.154	50	1	DEGF	
CN1CCN(Cc2nc(-c3ccc(N=C=S)cc3)no2)CC1	28240315	CZZICFUZESIJMP-UHFFFAOYSA-N	315.402	2.218	50	1	DEGF	
ClCCCc1cn(-c2cc3nnnn3c3ccccc23)nn1	84615941	ZTDWKLOSRKUIEH-UHFFFAOYSA-N	313.752	2.030	50	1	DEGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C=C(C)[C@]1(OO)CC=C(C)[C@H]21	2356512692	BFENHNFSFSAWFO-JRBZFYFNSA-N	320.341	2.170	50	1	DEGF	
CC[C@@]1([C@H](Cl)C(=O)OC)CC(=O)c2cc(C)cc(N)c2O1	587372450	LQMVCENOINDOIP-HIFRSBDPSA-N	311.765	2.472	50	1	DEGF	
CC(C)CN(NC(=O)OC(C)(C)C)c1nc(C#N)ncc1F	58583916	LBLMJFJACJMYBG-UHFFFAOYSA-N	309.345	2.389	50	1	DEGF	
COC[C@@H]1C(=O)O[C@H]2[C@@H]3[C@@](C)(CCC[C@@]34OCOO4)CC[C@H]12	2356333675	UFWMHWUUKNSLOE-GNIGRLLJSA-N	312.362	2.023	50	1	DEGF	
O=C1C=CC(=CNNC(=O)NC23CC4CC(CC(C4)C2)C3)C=C1	13122619	RQHFZNFHNBVZTE-UHFFFAOYSA-N	313.401	2.338	50	3	DEGF	
C=C1C[C@H](O)[C@H](Br)C(C)(C)[C@]12CCC(=O)[C@H]1O[C@H]12	2356847138	OUAUZXNKBWLNAL-SVPLCASGSA-N	315.207	2.214	50	1	DEGF	
N[C@H](Cc1ccc(O)cc1)C(=O)NN=Cc1ccccc1Cl	263591044	PJJNFBSEUJKYHV-OAHLLOKOSA-N	317.776	2.066	50	3	DEGF	
COC(=O)c1ccc2nc(-c3ccc4c(c3)C(=O)OC4=O)[nH]c2c1	586906749	PQTZEWXQEBZMRP-UHFFFAOYSA-N	322.276	2.327	50	1	DEGF	
Cc1n[nH]c(C)c1CCC(=O)NN/C=C1\C=Nc2ccccc21	13126721	KBPZMDHOVKZWBY-JLHYYAGUSA-N	309.373	2.337	50	3	DEGF	
O=C(COc1ccccc1[N+](=O)[O-])N/N=C\C=C\c1ccco1	15974504	UVNSEDVEFHGOJA-CGUBHSGNSA-N	315.285	2.382	50	1	DEGF	
N#C/C(=C\c1ccc(OCC(=O)O)c(Cl)c1Cl)C(=O)O	169344890	BPWRGUMSXWGIML-XVNBXDOJSA-N	316.096	2.448	50	1	DEGF	
CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)NN	587865918	PEDLLBQNEVFOIS-UHFFFAOYSA-N	314.267	2.399	50	1	DEGF	
CCOC(=O)C[C@@]1(CCl)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587418075	RVCAQVHODDXTCT-BZNIZROVSA-N	324.760	2.373	50	1	DEGF	
CN(C)CCSSCCCNC(=O)c1cccc(O)c1	618007838	KGOIMZJTFDGQMV-UHFFFAOYSA-N	314.476	2.455	50	1	DEGF	
O=C(NN/C=N\c1cccc(Br)c1)c1ccncc1	73139059	XKANXMYLDDUYDH-UHFFFAOYSA-N	319.162	2.439	50	1	DEGF	
CC(=O)N1CCC2(CC1)COC1(OO2)C2CC3CC(C2)CC1C3	49881790	UTOQSOCHLPTNIU-UHFFFAOYSA-N	321.417	2.498	50	1	DEGF	
C=C1C(=O)O[C@@H]2C[C@@]3(COC(C)=O)CCCC(=C)[C@]3(OO)C[C@H]12	238781895	VQRSIAHNFORBNJ-MUIFIZLQSA-N	322.357	2.396	50	1	DEGF	
CCOC(=O)CNNC(=O)Nc1ccc(Cl)c(Cl)c1	6995470	RVLGCJVVILTXEC-UHFFFAOYSA-N	306.149	2.183	50	3	DEGF	
CC(=O)[C@@H]1C[C@@H]2[C@](C)(N=C=S)CC[C@H](C(C)C)[C@]2(O)[C@@H]1O	2356484675	CZXKCKSITMMTPE-VIAGDVCTSA-N	311.447	2.231	50	1	DEGF	
O=C(NNc1nncc(-c2ccc(Cl)cc2)n1)C(F)(F)F	1842295	HRJRYQMICLYFML-UHFFFAOYSA-N	317.658	2.197	50	1	DEGF	
C[C@H](Br)CN[C@@H]1CCc2cc(O)c(O)cc2C1	29559179	BVJKNDDMZSNCSZ-GZMMTYOYSA-N	300.196	2.328	50	1	DEGF	
C=C1C(=O)O[C@@H]2CC(=C)[C@]3(OO)CCC(=C)[C@@H]3[C@@H](OC(C)=O)[C@@H]12	2356553389	YBSZYUFWTJJIME-LBKYZSNHSA-N	320.341	2.170	50	1	DEGF	
O=C(CCCCCc1ccccc1)Nc1ccc(B(O)O)cc1	653709135	ODKRRKUUJHNAOJ-UHFFFAOYSA-N	311.190	2.108	50	1	DEGF	
C=C1CCC[C@]2(COC(C)=O)C[C@@H]3OC(=O)[C@H](C)[C@H]3C[C@@]12OO	2356485604	NBDSLJJVKIEFJQ-MCKBVIGDSA-N	324.373	2.476	50	1	DEGF	
N#Cc1ccc(/C=N/NC(=O)CN2CCc3sccc3C2)cc1	103239876	OYLJDLKHYRXPGS-VXLYETTFSA-N	324.409	2.128	50	1	DEGF	
O=C(NCCCl)Nc1nccnc1OCc1ccccc1	1857649808	GAHIJAHTCTYAJG-UHFFFAOYSA-N	306.753	2.416	50	1	DEGF	
COc1cc(C(=O)O[C@H]2CC(C)=C(C=O)[C@H]2CC=O)ccc1O	2356540509	AACPCHASEXVGDC-DOMZBBRYSA-N	318.325	2.051	50	1	DEGF	
C[C@H](Br)CN[C@H]1CCc2cc(O)c(O)cc2C1	29559185	BVJKNDDMZSNCSZ-KWQFWETISA-N	300.196	2.328	50	1	DEGF	
N#CC1=C(N)N=C2SC(=S)NN2[C@H]1c1ccc(Cl)cc1	1857763496	YHIHJZOTCJCORO-VIFPVBQESA-N	321.818	2.283	50	1	DEGF	
C[C@@H](Cl)C(=O)Nc1ccc2c(c1)CC[C@H]1CC(=O)NN=C21	26379700	MMJIKWMAZJJCQO-SCZZXKLOSA-N	305.765	2.039	50	1	DEGF	
C=C1C(=O)O[C@@H]2/C=C(\COC(C)=O)CC/C=C(\C=O)CC[C@@H]12	238760649	PJAUFUQXFIQLKB-QBSPZKBFSA-N	304.342	2.273	50	1	DEGF	
NNC(=O)c1ccc2nc([C@@](F)(Cl)C(F)(F)F)[nH]c2c1	587090492	RJHSEHQVXAQJLD-VIFPVBQESA-N	310.638	2.090	50	1	DEGF	
N#C/C(=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1)c1nccs1	1857555380	LQYHEGNBGOWWSZ-YFHOEESVSA-N	305.271	2.412	50	1	DEGF	
CC12C[C@H]3C[C@H](C1)CC(C(=O)NNC(=O)c1ccncc1)(C3)C2	102169651	QWNFAAIASNLREC-LGBHXNNWSA-N	313.401	2.449	50	1	DEGF	
O=[N+]([O-])/C(Br)=C/[C@H]1CC[C@@H](Br)O1	28338975	YIMNUELQBNQWMX-UQNSWBRFSA-N	300.934	2.399	50	1	DEGF	
CC(=O)C1=C(O)/C(=C(\C)Nc2ccc(S)cc2)C(=O)OC1=O	142135336	HTWJBPLZHGXVDG-XFFZJAGNSA-N	319.338	2.146	50	1	DEGF	
CN(C)CCSSCCNC(=O)c1ccccc1C#N	618009563	ZTVDKCJJHCRWND-UHFFFAOYSA-N	309.460	2.231	50	1	DEGF	
COc1ccc(/C=N/NC(=O)c2ccc(O)c(OC)c2)cc1	13864048	FOLCMUGNDQVRGT-LICLKQGHSA-N	300.314	2.173	50	1	DEGF	
O=C(N/N=C\c1ccc(O)c(O)c1)c1ccc2ncccc2c1	1857562424	HRYYXWHAILCGRA-GRSHGNNSSA-N	307.309	2.410	50	1	DEGF	
CC(C)(C)[Si](C)(C)OC[C@@H]1C=C[C@@H](n2ccc(=O)[nH]c2=O)O1	170069546	FLRIWZYQDCAULI-AAEUAGOBSA-N	324.453	2.012	50	1	DEGF	
CC1=CC=C[C@@H]2N=C(SSC3=N[C@@H]4C=CC=C[C@H]4N3)N[C@@H]12	253642441	YBQXXFCTYJCMJZ-NDBYEHHHSA-N	316.455	2.403	50	1	DEGF	
C[C@@H]1CC[C@H]2[C@@](C)(COC=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4	103192693	NVYXNOJZXKZJPN-BBJIVYBFSA-N	312.362	2.164	50	1	DEGF	
O=C(NNc1ccccc1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12	27302924	CFCYWGBDVVUVDM-UHFFFAOYSA-N	324.296	2.402	50	1	DEGF	
O=C(O[C@@H]1CS[S@@](=O)C1)c1ccccc1Br	96914529	OGWLRDDGTOCKSY-QZTNRIJFSA-N	321.217	2.385	50	1	DEGF	
O=C1C(Cl)=C(OCCCl)C(=O)c2c(O)ccc(O)c21	5834918	FSOLLRBZCSCIBQ-UHFFFAOYSA-N	303.097	2.183	50	1	DEGF	
O=C1OC(=O)/C(=C\Nc2ccccc2F)C=C1Br	169303378	NSOLCSBWXZQBEL-SREVYHEPSA-N	312.094	2.484	50	1	DEGF	
CN(C)CCSSCCCNC(=O)c1ccc(F)nc1	618017611	UEUYQOVECQAUGV-UHFFFAOYSA-N	317.455	2.284	50	1	DEGF	
CSC1=C(C#N)C(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]1C#N	1651002	YRSYKWNCDNMKIT-JTQLQIEISA-N	317.757	2.494	50	1	DEGF	
NCCSSCCNC(=O)c1cc2cc(F)ccc2[nH]1	618007596	HHHLGCUGBISLMF-UHFFFAOYSA-N	313.423	2.377	50	1	DEGF	
CC1=C/C(=N\NC(=O)c2ccncc2)c2c(O)cccc2C1=O	84634177	BTKICOJJFVFPEC-CPNJWEJPSA-N	307.309	2.064	50	1	DEGF	
Cc1nc(-c2ccc(NC(=O)CCl)cn2)nc(O)c1Cl	64511923	HXFVVJQIUYONTQ-UHFFFAOYSA-N	313.144	2.383	50	1	DEGF	
COc1ccc2c3c1O[C@H]1C=C(C=O)C[C@@H]4[C@@H](C2)N(C)CC[C@]314	27725366	XTIVAPSOXQJPHH-GTACMHHNSA-N	311.381	2.099	50	1	DEGF	
COC(=O)[C@@H](Cl)c1[nH]c2ccc(S(C)(=O)=O)cc2c1C	587648910	JEOHYCQXUCFLAH-NSHDSACASA-N	315.778	2.333	50	1	DEGF	
O=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1[C@H]2CCCC[C@H]12	101852074	FJLUTUDHBDVQRP-UWVGGRQHSA-N	320.305	2.382	50	3	DEGF	
C/C(=N\NC(=O)c1snnc1C(F)(F)F)c1ccccn1	103183022	HGHOEVSIRKXDLG-OMCISZLKSA-N	315.280	2.106	50	1	DEGF	
CN(C)CCSSCCNC(=O)c1cccc(O)c1	618008040	QQLYDUZYDIPQBZ-UHFFFAOYSA-N	300.449	2.065	50	1	DEGF	
O=[N+]([O-])/C(Br)=C/[C@H]1CC[C@H](Br)O1	28338981	YIMNUELQBNQWMX-WRLHNVQLSA-N	300.934	2.399	50	1	DEGF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](OC(C)=O)CCC(=C)[C@@]3(OO)C[C@@H]12	2356498378	VAVVMMAWZUQKLQ-SZVRAQGESA-N	322.357	2.394	50	1	DEGF	
Cc1cc(C(=O)NCCSSCCN(C)C)ccc1O	618007593	BFVDFVWFFXEPTR-UHFFFAOYSA-N	314.476	2.373	50	1	DEGF	
CC(C)(NC(=O)CCl)c1nc2cc(Cl)nc(C#N)c2[nH]1	587009905	XEHQEAZRBIKNHT-UHFFFAOYSA-N	312.160	2.073	50	1	DEGF	
O=C(N/N=C/c1ccc(O)c(O)c1O)c1ccnc2ccccc12	473111896	BXWPLPQUBHQSIA-DJKKODMXSA-N	323.308	2.116	50	1	DEGF	
C[C@H](Cl)C(=O)Nc1ccc2c(c1)CC[C@@H]1CC(=O)NN=C21	26379707	MMJIKWMAZJJCQO-WCBMZHEXSA-N	305.765	2.039	50	1	DEGF	
Cc1cc(C)c2[nH]c(CCNC(=O)CBr)nc2c1	586971496	SWXZXOHGKQEMBH-UHFFFAOYSA-N	310.195	2.233	50	1	DEGF	
COc1ccc(Cl)cc1C#Cc1cnc2c(c1)C(=O)OC2=O	587910168	MTLMSVZCGYAVMQ-UHFFFAOYSA-N	313.696	2.454	50	1	DEGF	
C[C@H](c1ccc(N(C)C)cc1)c1nc2ccc(C(=O)NN)cc2[nH]1	587196713	XUQWRMJARBRWQQ-LLVKDONJSA-N	323.400	2.384	50	1	DEGF	
O=C(Cc1ccccc1)NN1C(=O)[C@@H](Cl)[C@H]1c1ccccc1	5838349	AMRYZKMLZXCTLW-JKSUJKDBSA-N	314.772	2.451	50	1	DEGF	
CC(=O)[C@]1(CBr)CC(=O)c2cc(C)cc(N)c2O1	587376886	YLOSBQHLCLUEKU-CYBMUJFWSA-N	312.163	2.265	50	1	DEGF	
COc1ccc(-n2nc(-c3cccs3)cc2C(=O)NN)cc1	958029534	OAEVQOMSRQVKDF-UHFFFAOYSA-N	314.370	2.213	50	1	DEGF	
O=C1OC(=O)c2cc(-c3nc4cc5c(cc4[nH]3)OCCO5)ccc21	586906233	JXNOIWKKDWIVBF-UHFFFAOYSA-N	322.276	2.312	50	1	DEGF	
N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCc1ccc(O)cc1	40498275	ANNOGSJJXIDSKS-NTUHNPAUSA-N	310.309	2.027	50	1	DEGF	
O=C(/C=C1/Nc2ccccc2NC1=O)N/N=C/c1ccccc1	1857557769	IDAIYOJYBJINFU-MIKCAUBTSA-N	306.325	2.085	50	1	DEGF	
Cc1ccc(/C=C(\C#N)c2nc3nc(C#N)c(C#N)nc3[nH]2)cc1	587187291	DIEFMPXUCBYMBR-WUXMJOGZSA-N	311.308	2.469	50	1	DEGF	
CC(C)[C@@H]1CC[C@](C)(N=C=S)[C@@H]2C[C@H]3[C@@H](O)[C@@]12O[C@]3(C)O	2356657288	APGMRVREUPWQPH-FUSNBPBJSA-N	311.447	2.388	50	1	DEGF	
Cc1ccc(O)c(C(=O)NCCSSCCN(C)C)c1	618008194	UEUUVRXWOUTUSX-UHFFFAOYSA-N	314.476	2.373	50	1	DEGF	
C[C@@H](Oc1ccc(F)cc1)c1nc2ccc(C(=O)NN)cc2[nH]1	587169150	UJQYBWXATYSOEX-SECBINFHSA-N	314.320	2.446	50	1	DEGF	
C[C@@H](C#N)c1cccc(-c2nc3ccc(C(=O)NN)cc3[nH]2)c1	587188040	NYHHXZGMUMBTHQ-JTQLQIEISA-N	305.341	2.460	50	1	DEGF	
CCC(=O)c1c(CC)c2n3c1=CC[C@H]3C[C@@H](Br)C=2	205718337	HKVWRFLSKCVHOQ-ZJUUUORDSA-N	308.219	2.316	50	3	DEGF	
CCOC(=O)N1CCC(=NNC(=O)c2ccc(OC)cc2)CC1	8228846	ODTNFDKQXURJRU-UHFFFAOYSA-N	319.361	2.033	50	1	DEGF	
C[C@@H]1CC[C@H]2[C@@H](CC#N)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4	43677347	KLTNVMIGHJIZKH-GYDAVGPASA-N	307.346	2.289	50	1	DEGF	
Cc1ccc(S(=O)(=O)N[C@@H](C(=O)CCl)C(C)C)cc1	3610999	NCKHHRVMFVHPET-CYBMUJFWSA-N	303.811	2.106	50	1	DEGF	
CC[C@H](C)C(=O)OC1=C(OC)[C@@](C)(OO)C(=O)C(C)=C1OC	2356790580	FSTYDTQKDNBWGJ-AYVTZFPOSA-N	314.334	2.185	50	1	DEGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C=C(C)[C@@]1(OO)CC=C(C)[C@@H]21	2356512691	BFENHNFSFSAWFO-HNLJFRNMSA-N	320.341	2.170	50	1	DEGF	
C[C@@H]1OO[C@H](CC(=O)OC23CC4CC(CC(C4)C2)C3)[C@H]2O[C@@H]12	38158602	VRXUWEXILDQERY-ZVULAFLYSA-N	308.374	2.375	50	1	DEGF	
CCOC(=O)[C@H]1CCC[C@@H](NC(=O)N(CCCl)N=O)C1	4946095	YFDRQXFULJWHDW-VHSXEESVSA-N	305.762	2.040	50	1	DEGF	
Cc1ccc([C@@H]2[C@H](Cl)C(=O)N2NC(=O)c2ccncc2)cc1	103296951	YGRBMKMKAMXYSQ-UONOGXRCSA-N	315.760	2.226	50	1	DEGF	
COc1ccc(Cl)cc1C#Cc1cccc(C(=O)NN)c1	587904097	BJSNINRJSBHOLR-UHFFFAOYSA-N	300.745	2.352	50	1	DEGF	
Cc1ccc(C)c2c1NC(=O)/C2=N\NC(=O)Cc1ccc(O)cc1	72180337	ZCPGCYRQHYHDOO-UHFFFAOYSA-N	323.352	2.024	50	1	DEGF	
COC(=O)[C@@]1(CCCCl)CC(=O)c2cc(C)cc(N)c2O1	587377688	XNOZKUSTWWHZEY-OAHLLOKOSA-N	311.765	2.473	50	1	DEGF	
Cc1nc(C(=O)NN/C=C2\N=NC=C2Br)cs1	13125375	ZHXCWQVHHJEPEQ-CLTKARDFSA-N	314.168	2.229	50	3	DEGF	
NNC(=O)c1ccc2nc(-c3ccc(Cl)nc3F)[nH]c2c1	587177552	MPVPLVWFJVPIFK-UHFFFAOYSA-N	305.700	2.021	50	1	DEGF	
CCOC(=O)[C@H](Cl)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587372439	LGVUXRBJNKQJMT-ZFWWWQNUSA-N	311.765	2.472	50	1	DEGF	
COc1ccc(C2=CC(=C3C=CC(=O)C=C3)NC(N)=C2C#N)cc1	104026218	JVQOTTBFVNMYJC-UHFFFAOYSA-N	317.348	2.325	50	3	DEGF	
CC(=O)O[C@@H]1CC(C=O)=CCCC(C)=C[C@@H]2OC(=O)[C@@H](C)[C@@H]21	2356580265	NMOWIJYBUWYSLF-KSYCFECVSA-N	306.358	2.351	50	1	DEGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(c1cnn(C)c1)O2	587372651	MOTPJHHHGGJRAR-OAHLLOKOSA-N	305.765	2.410	50	1	DEGF	
CC(C)(NC(=O)CCl)c1nc2cc3c(cc2[nH]1)NC(=O)CC3	587009375	CGMCNEQMXXHLEB-UHFFFAOYSA-N	320.780	2.038	50	1	DEGF	
COc1ccc2c3c1O[C@H]1C=C(C=O)C[C@@H]4[C@@H](C2)N(C)CC[C@@]314	169335083	XTIVAPSOXQJPHH-ZLHSVIROSA-N	311.381	2.099	50	1	DEGF	
Cn1ccnc1[C@H]1C(C#N)=C(N)Oc2c1ccc1cccnc21	1857621497	QHEBQRGOFDZPHI-CYBMUJFWSA-N	303.325	2.186	50	1	DEGF	
CCc1ccc(OCC(=O)N/N=C/c2ccco2)c([N+](=O)[O-])c1	218395	XGAZZIVEFBJPHX-CXUHLZMHSA-N	317.301	2.279	50	1	DEGF	
O=C1OC(=O)/C(=C\NCCc2ccccc2)C=C1Br	169304722	ZXWHWBFCSDANMU-LUAWRHEFSA-N	322.158	2.065	50	1	DEGF	
O=Cc1ccccc1/C=N/NC(=O)c1ccc2c(c1)OCCCO2	1772612213	UIURQDYGDZNZJH-YBFXNURJSA-N	324.336	2.424	50	1	DEGF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](OC(C)=O)CCC(=C)[C@]3(OO)C[C@@H]12	2356498377	VAVVMMAWZUQKLQ-JYXJIEJFSA-N	322.357	2.394	50	1	DEGF	
CN(C)c1cccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)c1	40936310	UKFMWYYYINSPKF-OQLLNIDSSA-N	302.290	2.018	50	1	DEGF	
CN(C)CCSSCCNC(=O)c1ccc(F)cc1	618009255	UPTRXPBDXOJBOI-UHFFFAOYSA-N	302.440	2.499	50	1	DEGF	
O=C1COc2cc3[nH]c(/C=C\CBr)nc3cc2N1	586974302	VFMRHNVUUAVAMG-UPHRSURJSA-N	308.135	2.302	50	1	DEGF	
CCOC(=O)[C@@H](Cl)[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587372436	LGVUXRBJNKQJMT-HIFRSBDPSA-N	311.765	2.472	50	1	DEGF	
CC(=O)Oc1ccc(COC(=O)N(CCCl)N=O)cc1	29307500	LHKIHOGTIXOCOK-UHFFFAOYSA-N	300.698	2.471	50	1	DEGF	
C[C@H](C(=O)O)[C@@H]1CC[C@](O)(CCl)[C@@H]2CCC(C(=O)O)=C[C@H]12	2356553652	BBMULDVHVPMLBG-CDIFYPATSA-N	316.781	2.124	50	1	DEGF	
C=C[C@H](O)C#CC#C[C@@H](O)[C@@H](O)[C@@H](Cl)CCCCCCC	238743908	VKOLPKBPPQVWIT-NXOAAHMSSA-N	312.837	2.230	50	1	DEGF	
C[C@]1(C[S@](=O)c2ccccc2)OO[C@@H]2C[C@@H]1CC[C@]2(C)O	101260551	PSIBBPZCPMVMIN-SKICQWDGSA-N	310.415	2.434	50	1	DEGF	
COc1cc2c3c(c1)O[C@@](CCl)(c1cnc(O)[nH]1)[C@@H](C2)C3=O	587423113	SBZZAHAXGXTJCC-BJOHPYRUSA-N	320.732	2.006	50	1	DEGF	
COc1ccccc1C1=CC(=C2C=CC(=O)C=C2)NC(N)=C1C#N	104026201	NUDVPWVQGQKQMD-UHFFFAOYSA-N	317.348	2.325	50	3	DEGF	
C[C@@]1(CS(=O)(=O)c2ccccc2)OO[C@@H]2C[C@@H]1C[C@@H]1O[C@]12C	101262139	KAKHQGMAZZZTOA-HVQZGBDUSA-N	324.398	2.117	50	1	DEGF	
C[C@@H](C(=O)NNC(=O)NO)c1cccc(Cc2ccccc2)c1	84604345	MPXKBEZDKVQBAY-GFCCVEGCSA-N	313.357	2.101	50	1	DEGF	
CC1=CC=C[C@H]2N=C(SSC3=N[C@H]4C=CC=C[C@@H]4N3)N[C@@H]12	169315024	YBQXXFCTYJCMJZ-RVMXOQNASA-N	316.455	2.403	50	1	DEGF	
C=C1C(=O)O[C@@H]2CC(=C)[C@]3(OO)CCC(=C)[C@@H]3[C@@H](OC(C)=O)[C@H]12	2356553390	YBSZYUFWTJJIME-WVCIDPQESA-N	320.341	2.170	50	1	DEGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C(=O)CBr)O2	587376993	ZLXBBPHERBUGLM-CYBMUJFWSA-N	312.163	2.265	50	1	DEGF	
O=C(N/N=C/c1ccc(O)cc1)c1cc2ccccc2oc1=O	1857632108	ODOVNTQYWVAHOY-VCHYOVAHSA-N	308.293	2.263	50	1	DEGF	
CN1[C@@H](OO)CCO[P@@]1(=O)N(CCCl)CCCl	44307170	WFYRJCRAKJDMNE-WNWIJWBNSA-N	307.114	2.042	50	1	DEGF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](OC(C)=O)CCC(=C)[C@]3(OO)C[C@H]12	2356498379	VAVVMMAWZUQKLQ-XPLWTBFPSA-N	322.357	2.394	50	1	DEGF	
O=C(CCCc1ccccc1)N/N=C/c1ccc(O)c(O)c1O	1772639525	YHWOLQRJPRGSRE-WOJGMQOQSA-N	314.341	2.276	50	1	DEGF	
COc1ccc2c3c1O[C@@H]1C=C(C=O)C[C@@H]4[C@@H](C2)N(C)CC[C@]341	169335081	XTIVAPSOXQJPHH-UMHPPVOVSA-N	311.381	2.099	50	1	DEGF	
COc1ccc([C@H](C)C(=O)N/N=C2\C(=O)Nc3ccccc32)cc1	72184164	WBKHBMFZQCBBFB-NSHDSACASA-N	323.352	2.271	50	1	DEGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C=C(C)[C@]1(OO)CC=C(C)[C@@H]21	2356512693	BFENHNFSFSAWFO-RUCLQGLUSA-N	320.341	2.170	50	1	DEGF	
COc1ccc2c3c1O[C@H]1C=C(C=O)C[C@@H]4[C@H](C2)N(C)CC[C@]314	194996457	XTIVAPSOXQJPHH-PGSNGQOISA-N	311.381	2.099	50	1	DEGF	
Cc1cc2n(n1)C(N)=C(C#N)[C@](c1cccn1C)(C(F)(F)F)N2	621477905	YGJNVVKMANETBO-ZDUSSCGKSA-N	322.294	2.064	50	1	DEGF	
CCOC(=O)OC(=O)c1cccc(C(=O)OC(=O)OCC)c1	100050116	SXIBCLRNZISNIZ-UHFFFAOYSA-N	310.258	2.313	50	1	DEGF	
O=C(N/N=C/Nc1ccc(C(=O)O)c(O)c1)c1cccc(F)c1	72116939	MVRCUWCYZHDURB-UHFFFAOYSA-N	317.276	2.015	50	1	DEGF	
NC1=N/C(=N\NC(=O)c2ccccn2)c2ccc3ccccc3c21	206422093	GCTDTWJORQLNHM-UHFFFAOYSA-N	315.336	2.045	50	1	DEGF	
O=c1cc(Cn2cc(CCCCl)nn2)c2ccc(O)cc2o1	1772621499	GRORMMQEZKOQCO-UHFFFAOYSA-N	319.748	2.310	50	1	DEGF	
O=C(N/N=C/c1coc2cc(O)ccc2c1=O)c1cccs1	1772657630	XMXBPGOLMQYNOG-FRKPEAEDSA-N	314.322	2.324	50	1	DEGF	
O=C(N/N=C/c1ccncc1Br)c1ccccc1O	95809334	MGVMPTIOUBNKJW-FRKPEAEDSA-N	320.146	2.314	50	1	DEGF	
CN(C)CCSSCCn1cc(-c2ccc(N)cc2)nn1	618009806	JZLUQCNTSKKOES-UHFFFAOYSA-N	323.491	2.470	50	1	DEGF	
N[C@H](CCl)c1nc2cccc(I)c2[nH]1	587009703	BSLWAKIXFPJDRD-ZCFIWIBFSA-N	321.549	2.406	50	1	DEGF	
CC(=O)O[C@@]12OOC(C)(C)C=C1C(=O)C(C)(C)C(=O)C2(C)C	43706099	DGYKGYDCJDFHAN-MRXNPFEDSA-N	310.346	2.117	50	1	DEGF	
O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)[C@@H]1[C@H]2CCCC[C@H]21	299846695	ARSZCKFGFCEFGU-CHTVHPABSA-N	303.318	2.187	50	1	DEGF	
Cc1ccc(C(=O)NN/C=C2\C(=O)C=Cc3ccccc32)cn1	12475533	HSBMREGEDSIWPB-WJDWOHSUSA-N	305.337	2.261	50	3	DEGF	
COc1ccc(CNC(=O)/C(C#N)=C/c2ccc(O)c(O)c2)cc1	7068422	XDINPVMGJQKXBI-RIYZIHGNSA-N	324.336	2.330	50	1	DEGF	
CC(C)(C)c1cc(C(=O)N/N=C\c2ccc([N+](=O)[O-])s2)[nH]n1	13114040	TZKXXUQEUSIOGI-AUWJEWJLSA-N	321.362	2.441	50	1	DEGF	
O=C(NN/C=C1\C=Nc2ccccc21)[C@H]1COc2ccccc2O1	13123363	LGFGRKAYDLIRPD-DPCFLFMUSA-N	321.336	2.204	50	3	DEGF	
O=C(O[C@@H]1CS[S@@](=O)C1)c1ccc(Br)cc1	96914525	KKRYSOHZMJVQCP-ABKXIKBNSA-N	321.217	2.385	50	1	DEGF	
O=C(NNc1ccc([N+](=O)[O-])cc1)C1C[C@@H]2CCC[C@@H](C1)C2=O	101203545	QQICBDDTOCDQPL-QWRGUYRKSA-N	317.345	2.433	50	1	DEGF	
O=C(NNc1ccc([N+](=O)[O-])cc1)C1C[C@H]2CCC[C@H](C1)C2=O	101203553	QQICBDDTOCDQPL-GHMZBOCLSA-N	317.345	2.433	50	1	DEGF	
O=C(CCc1ccc(F)cc1)N/N=C/c1ccc(O)c(O)c1O	1772636390	JEQRBHYJOGFFFE-GIJQJNRQSA-N	318.304	2.025	50	1	DEGF	
Cc1oncc1C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1	1857548737	NAZCUJIONYRZFE-XNWCZRBMSA-N	315.241	2.092	50	1	DEGF	
C[C@H](C(=O)O)[C@@H]1CC[C@](O)(CCl)[C@H]2CCC(C(=O)O)=C[C@@H]21	2356553655	BBMULDVHVPMLBG-SRHVSQOSSA-N	316.781	2.124	50	1	DEGF	
COc1ccc(Cl)cc1C#Cc1cc(F)cc(C(=O)NN)c1	587916970	UWBGPTGTNJOVOF-UHFFFAOYSA-N	318.735	2.491	50	1	DEGF	
Sc1nc(S)c2nc(/C=C\CBr)[nH]c2n1	586974428	WLMNELFJBYUUNV-UPHRSURJSA-N	303.210	2.338	50	1	DEGF	
CSC1=C(C#N)C(=O)N(c2ccc(Cl)cc2)C(=O)[C@@H]1C#N	3588675	YRSYKWNCDNMKIT-SNVBAGLBSA-N	317.757	2.494	50	1	DEGF	
CN(C)CCSSCCNC(=O)Cc1cccc(F)c1	618008609	IHJVZOZEDUDBQK-UHFFFAOYSA-N	316.467	2.427	50	1	DEGF	
O=c1[nH]c2cc([N+](=O)[O-])ccc2n(CCCCCCl)c1=O	473136960	VSLJQZFYIJLKFJ-UHFFFAOYSA-N	311.725	2.007	50	1	DEGF	
O=[N+]([O-])OC[C@H](CSSc1ccccc1)O[N+](=O)[O-]	34041069	BQSLMKAILSJNEF-MRVPVSSYSA-N	306.321	2.212	50	1	DEGF	
O=C(CCl)N[C@H](Cc1ccco1)C(=O)Nc1cccc(F)c1	35788712	ILYTZAZNYYRFAV-CYBMUJFWSA-N	324.739	2.324	50	1	DEGF	
CC1=CC=C/C(=C\NNC(=O)Cc2ccc(Cl)cc2)C1=O	13126568	XRCSRPDMALCMLP-JLHYYAGUSA-N	302.761	2.472	50	3	DEGF	
Cc1ccc2[nH]c(C(=O)O)c(/C=N\NC(=O)c3ccncc3)c2c1	653768395	ANHISTQOHYJZMF-OCKHKDLRSA-N	322.324	2.333	50	1	DEGF	
Cc1ccc(C)c2[nH]c(CCNC(=O)CBr)nc12	586971669	WDQXULQVBNXMHR-UHFFFAOYSA-N	310.195	2.233	50	1	DEGF	
Nc1ccc(C(=O)NNC(=O)c2ccc(-n3cccc3)cc2)cc1	1772652758	OJKQURBWAFXLRU-UHFFFAOYSA-N	320.352	2.134	50	1	DEGF	
C/C(=N/NC(=O)c1cccnc1)C1=C(O)CC(C)(C)CC1=O	102717391	KPNNIVSSWCJVLK-ZDLGFXPLSA-N	301.346	2.389	50	1	DEGF	
O=C(NNC(=O)c1nc2ccccc2[nH]1)OCc1ccccc1	36379014	LVMBXQWQQIOWPM-UHFFFAOYSA-N	310.313	2.134	50	3	DEGF	
CN(C)CCSSCCn1cc(-c2ccccn2)nn1	618010552	ZSLZWIUEVFFENC-UHFFFAOYSA-N	309.464	2.283	50	1	DEGF	
Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)CCl)cc1	26675466	TYQCGWOGNUOQAR-CYBMUJFWSA-N	317.838	2.496	50	1	DEGF	
N[C@@H](Cc1cc(N(CCCl)CCCl)ccc1F)C(=O)O	44417218	JCEBBGBVOBELNQ-LBPRGKRZSA-N	323.195	2.064	50	1	DEGF	
Cc1cc2nc(CCNC(=O)CBr)[nH]c2cc1C	586970807	HBNHPQGPRTXTHD-UHFFFAOYSA-N	310.195	2.233	50	1	DEGF	
COC(=O)c1[nH]c2ccc(S(C)(=O)=O)cc2c1CCCl	587648648	CSWQAZYEJFEBKH-UHFFFAOYSA-N	315.778	2.139	50	1	DEGF	
Cc1nc2ccc(C(=O)N/N=C/c3cc(O)ccc3O)cc2[nH]1	1772601662	PSMMYWDLFRFUJU-CAOOACKPSA-N	310.313	2.046	50	1	DEGF	
N=c1[nH]c2nc(CCCCBr)nc-2c(Cl)[nH]1	586972449	RMXFGZFJWAANSO-UHFFFAOYSA-N	304.579	2.088	50	1	DEGF	
O=C(CNc1ccccc1)NN/C=C1\C(=O)C=Cc2ccccc21	13123285	FNYUNSZTMYGRCQ-ATVHPVEESA-N	319.364	2.356	50	3	DEGF	
CC1=C(C=O)[C@H](CC=O)[C@@H](OC(=O)C=Cc2ccc(O)cc2)C1	2356470678	CAVGIUNRQKBMHM-RDJZCZTQSA-N	314.337	2.442	50	1	DEGF	
COc1cccc([C@@H]2C[C@]34OO[C@](C)(C=C3C(=O)O2)[C@H](C)O4)c1	96934014	GRYNFECPGKDXEE-ZQEPISKBSA-N	318.325	2.445	50	1	DEGF	
COc1cc(/C=N/NC(=O)OCc2ccccc2)c(O)cc1O	299840276	WTYFWFSVGBSYPC-RQZCQDPDSA-N	316.313	2.367	50	1	DEGF	
C/C(=N\NC(=O)c1ccc([N+](=O)[O-])o1)c1ccc([N+](=O)[O-])cc1	58512175	QYYKZHMLTRYWMD-RIYZIHGNSA-N	318.245	2.250	50	1	DEGF	
CC1=CC(=O)/C(=C/NNC(=O)Cc2ccc(Cl)cc2)C=C1	13124262	VHPMVPGWZBHXFL-JLHYYAGUSA-N	302.761	2.472	50	3	DEGF	
NNC(=O)c1ccc2nc(-c3ccc(O)cc3Cl)[nH]c2c1	587053306	BTULTUJFLQUJPV-UHFFFAOYSA-N	302.721	2.192	50	1	DEGF	
CCn1cc(/C=N\NC(=O)[C@@]2(C)CC2(Cl)Cl)c(C)n1	13136071	XNDBFQUYYPNZIM-BQFQGIAJSA-N	303.193	2.245	50	3	DEGF	
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OO)cc(O)c12	85646142	HOKWETQOFHZTIO-UHFFFAOYSA-N	302.238	2.429	50	1	DEGF	biogenic,in-vitro
N[C@H](CCl)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	587009916	XHGIRWICXJGGMI-RXMQYKEDSA-N	319.546	2.472	50	1	DEGF	
CN(C)CCSSCCNC(=O)c1cccnc1Cl	618009033	PMXWCSVWRXMCPS-UHFFFAOYSA-N	319.883	2.408	50	1	DEGF	
CN(C)CCSSCCCNC(=O)c1ccc(F)cn1	621485772	KSTCYIZPRCXUKH-UHFFFAOYSA-N	317.455	2.284	50	1	DEGF	
COC(=O)c1c(CCl)[nH]c2ccc(S(C)(=O)=O)cc12	587648915	JKVLDHFBQISOCO-UHFFFAOYSA-N	301.751	2.097	50	1	DEGF	
O=C1[C@H](Br)CCC[C@@]12NCCc1ccc(O)cc12	963340441	HKPLGTQCJKFIEB-OCCSQVGLSA-N	310.191	2.250	50	1	DEGF	
CN(C)CCSSCCCNC(=O)CC(F)(F)F	618010337	UBCRAYLCQBTARQ-UHFFFAOYSA-N	304.403	2.388	50	1	DEGF	
Cc1cc(C)cc(OCc2nc3ccc(C(=O)NN)cc3[nH]2)c1	587564007	DVCFWSRMZMHJPH-UHFFFAOYSA-N	310.357	2.362	50	1	DEGF	
Cc1ccc(NC(=S)Nc2nc(C)c(C(=O)NN)s2)cc1	103242846	HHKLMKODVWLRSA-UHFFFAOYSA-N	321.431	2.172	50	1	DEGF	
COC(=O)[C@@]1(CCCCl)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587419645	FSLLDMWPBPLWIF-BZNIZROVSA-N	324.760	2.373	50	1	DEGF	
C=C1C(=O)O[C@@H]2C3=C(CC[C@]3(C)OO)[C@H](C)C[C@H](OC(C)=O)[C@H]12	2356410288	GULZLZFYSZWJEZ-FPRLBCEHSA-N	322.357	2.394	50	1	DEGF	
NNC(=O)c1ccc2[nH]c(-c3ccc(Br)o3)nc2c1	587007642	LZJPKPDMLBDJQJ-UHFFFAOYSA-N	321.134	2.189	50	1	DEGF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)NN)ccc1F	587916214	FOWFEOYXGGOZIL-UHFFFAOYSA-N	318.735	2.491	50	1	DEGF	
Cc1ccc(NNC(=O)[C@@H](O)[C@H](N)C2CCCCCCC2)cc1	27996938	XIUWVXGJIYFBAI-SJORKVTESA-N	319.449	2.487	50	1	DEGF	
COc1ccc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)c(O)c1	28565282	QUOMDJCBPVLWOF-CXUHLZMHSA-N	315.285	2.073	50	1	DEGF	
CN1CCc2c(sc(N)c2C(=O)NNc2ccccc2)C1	45389525	JHLZDNJTNGKADY-UHFFFAOYSA-N	302.403	2.075	50	1	DEGF	
CC1=C/C(=C\NNC(=O)Cc2ccc(Cl)cc2)C(=O)C=C1	13126570	GYGYKJLMWIPJCI-JLHYYAGUSA-N	302.761	2.472	50	3	DEGF	
O=C(N/N=C/c1ccc(O)c2ccccc12)c1ccc(O)nc1	13864075	CABLPDYMBWXPSW-VXLYETTFSA-N	307.309	2.410	50	1	DEGF	
COC(=O)CCCCCCC[C@H]1C(=O)C[C@H](O)[C@@H]1/C=C/C=O	231929922	HJQXDNVSMCDIJM-DJRJSVGISA-N	310.390	2.211	50	1	DEGF	
CCCc1ccc(C(=O)N/N=C/c2ccc3c(c2)no[n+]3[O-])cc1	96928460	LYQFXIHPVNPACJ-WOJGMQOQSA-N	324.340	2.178	50	1	DEGF	
CN(C)CCSSCCNC(=O)c1ccc2n[nH]cc2c1	618009298	VEUOEZNIOHGOHV-UHFFFAOYSA-N	324.475	2.236	50	1	DEGF	
CCCCCCC[C@@H]1O[C@H]1CC#CC#C[C@@H](O)[C@@H](O)CCl	100776595	BPRJTLAULHNDLP-QZWWFDLISA-N	312.837	2.472	50	1	DEGF	endogenous,in-man
COC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CCC[C@]3(OCOO3)[C@H]21	49867734	UFWMHWUUKNSLOE-UNXFNURESA-N	312.362	2.023	50	1	DEGF	
CC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)CCl	26668389	CVSYUCJVNDYEQN-BXUZGUMPSA-N	317.838	2.496	50	1	DEGF	
CCOC(=O)C[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C	195173345	FWHFLTQOXRXMSG-NQBHXWOUSA-N	315.486	2.465	50	1	DEGF	
CO[C@@]1(c2cc(O)ccc2O)C=C(CCC=C(C)C=O)C(=O)O1	2356728228	CKPPQLWWWRCXHL-KRWDZBQOSA-N	318.325	2.306	50	1	DEGF	
C[C@H](Br)c1nc2ccc(S(C)(=O)=O)cc2[nH]1	587009253	YOIXSNIQYTZXMM-LURJTMIESA-N	303.181	2.422	50	1	DEGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@H](C)[C@@H]1CC=C(C)[C@@]12OO	2356477499	YAJUVCFYPCBUQD-SELMCMJSSA-N	322.357	2.250	50	1	DEGF	
CC1=CC=C[C@H]2N=C(SSC3=N[C@@H]4C=CC=C[C@@H]4N3)N[C@H]12	53186367	YBQXXFCTYJCMJZ-YVECIDJPSA-N	316.455	2.403	50	1	DEGF	
COC(=O)CCCCCCC[C@@H]1C(=O)C[C@@H](O)[C@H]1C=CC=O	2356728366	HJQXDNVSMCDIJM-OFQRWUPVSA-N	310.390	2.211	50	1	DEGF	
COc1ccc(Cl)cc1C#Cc1ccccc1CC(=O)NN	587901903	ZFBNJLSVTASNPX-UHFFFAOYSA-N	314.772	2.281	50	1	DEGF	
O=C1[C@H](Br)CCC[C@]12NCCc1ccc(O)cc12	963340442	HKPLGTQCJKFIEB-TZMCWYRMSA-N	310.191	2.250	50	1	DEGF	
CC12C[C@@H]3C[C@@H](C1)CC(C(=O)NNC(=O)c1ccncc1)(C3)C2	102169658	QWNFAAIASNLREC-AGCBMJJTSA-N	313.401	2.449	50	1	DEGF	
C=CCc1cccc2nc(CCNC(=O)CBr)[nH]c12	586970772	GLHDXYPZQHZKGW-UHFFFAOYSA-N	322.206	2.345	50	1	DEGF	
CC[C@@]1(CNC(=O)CCl)CC(=O)c2cc(C)cc(N)c2O1	587373755	SCFLWNRGUJOPRZ-HNNXBMFYSA-N	310.781	2.046	50	1	DEGF	
O=C(N/N=C/c1cc(O)c(O)c(O)c1)c1cc2ccccc2[nH]1	1857565625	WTYQQXPXIDCYPE-CAOOACKPSA-N	311.297	2.049	50	1	DEGF	
CC(=O)O[C@]12OOC(C)(C)C=C1C(=O)C(C)(C)C(=O)C2(C)C	43706097	DGYKGYDCJDFHAN-INIZCTEOSA-N	310.346	2.117	50	1	DEGF	
C[C@@H]1CC[C@@H]2[C@]3(CCN=N3)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4	43833487	YUPNMPDCTXBNGE-XTBSRIIYSA-N	322.361	2.354	50	1	DEGF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@H]1CC[C@H](O)[C@]2(C)C(=O)OC(=O)[C@H]3[C@@H]12	2356684796	YKJVIMGPKWSYNI-CDEAYSGPSA-N	316.397	2.456	50	1	DEGF	
O=C(O[C@H]1CS[S@](=O)C1)c1ccc(Br)cc1	96914528	KKRYSOHZMJVQCP-XXFAHNHDSA-N	321.217	2.385	50	1	DEGF	
COC(=O)CCCCCCC[C@@H]1C(=O)C[C@H](O)[C@H]1C=CC=O	2356728364	HJQXDNVSMCDIJM-DZKIICNBSA-N	310.390	2.211	50	1	DEGF	
O=C(N/N=C/c1ccc(O)cc1)c1n[nH]c2c1Cc1ccccc1-2	1857558045	VQXURFGQIWTSGQ-VXLYETTFSA-N	318.336	2.450	50	1	DEGF	
CCCCCCC[C@H]1O[C@H]1CC#CC#C[C@@H](O)[C@@H](O)CCl	100776597	BPRJTLAULHNDLP-TWMKSMIVSA-N	312.837	2.472	50	1	DEGF	endogenous,in-man
O=C1c2ccc(CBr)cc2C(=O)c2nccnc21	28241847	RTLASKFPZAGNSF-UHFFFAOYSA-N	303.115	2.147	50	1	DEGF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)C=C(C)[C@]1(OO)CC=C(C)[C@H]21	238740052	BFENHNFSFSAWFO-SOXILONMSA-N	320.341	2.170	50	1	DEGF	
Cc1c(-c2nc3ccc(C(=O)NN)cc3[nH]2)cccc1[N+](=O)[O-]	587260999	OUPODHBLIHIARL-UHFFFAOYSA-N	311.301	2.050	50	1	DEGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@H](C)[C@@H]1CC=C(C)[C@]12OO	2356477497	YAJUVCFYPCBUQD-AVZSACONSA-N	322.357	2.250	50	1	DEGF	
Cc1ccc([C@@H]2[C@@H](Cl)C(=O)N2NC(=O)c2ccncc2)cc1	103296955	YGRBMKMKAMXYSQ-ZIAGYGMSSA-N	315.760	2.226	50	1	DEGF	
CC=C(C=O)[C@H](CC=O)CC(=O)OCCc1ccc(O)cc1	2356635294	VPOVFCBNUOUZGG-OAHLLOKOSA-N	304.342	2.218	50	1	DEGF	
CCCC(=O)N[C@@H](C)C(=O)N(C)/N=N/c1ccc(C#N)cc1	40836536	USYILVQIMNZIHU-JPFDUWQRSA-N	301.350	2.320	50	1	DEGF	
O=C(CCCCCC(=O)N/N=C/c1ccccc1Cl)NO	62233529	BQDLPRXPDWTCQM-MHWRWJLKSA-N	311.769	2.246	50	1	DEGF	
NNC(=O)C1=C[C@H](c2ccccc2)N(c2ccc(Cl)cc2)N1	957608723	JQQYFQLFLQPTKA-OAHLLOKOSA-N	314.776	2.280	50	1	DEGF	
O=C(CCNC(=O)c1ccccc1Cl)N/N=C\c1ccco1	33381665	OQHZYTIZXLFKKA-ZDLGFXPLSA-N	319.748	2.203	50	1	DEGF	
CC[C@]1([C@@H](Cl)C(=O)OC)CC(=O)c2cc(C)cc(N)c2O1	587372449	LQMVCENOINDOIP-DZGCQCFKSA-N	311.765	2.472	50	1	DEGF	
COc1cc(/C=N/NC(=O)OCc2ccccc2)cc(O)c1O	299835255	CTHKEJCLXASFKU-RQZCQDPDSA-N	316.313	2.367	50	1	DEGF	
COC(=O)CCCCCCC(=O)N/N=C/c1cccc(O)c1	95809072	GIAQTCLTQFKRNT-SFQUDFHCSA-N	306.362	2.356	50	1	DEGF	
O=C(CCl)N[C@@H](Cc1ccco1)C(=O)Nc1ccccc1	98083809	UTYZPJCNFZDMDB-ZDUSSCGKSA-N	306.749	2.184	50	1	DEGF	
O=S(=O)(O)c1ccc2nc(/C=C/CBr)[nH]c2c1	586973443	KBFDLABFUFMHFU-OWOJBTEDSA-N	317.164	2.218	50	1	DEGF	
Sc1nc(S)c2nc(/C=C/CBr)[nH]c2n1	586974425	WLMNELFJBYUUNV-OWOJBTEDSA-N	303.210	2.338	50	1	DEGF	
C=C1CC[C@]2(OO)C(=C)C[C@@H]3OC(=O)C(=C)[C@H]3[C@H](OC(C)=O)[C@H]12	238770542	YBSZYUFWTJJIME-PFFSRIRZSA-N	320.341	2.170	50	1	DEGF	
COc1cc2c3c(c1)O[C@@](CCl)(c1cnn(C)c1)[C@@H](C2)C3=O	587421402	LONKVFABGYPXSX-LRDDRELGSA-N	318.760	2.310	50	1	DEGF	
COc1ccc(Cl)cc1C#Cc1ccc(O)c(C(=O)NN)c1	587902303	QHLOMKIJFDRSCJ-UHFFFAOYSA-N	316.744	2.058	50	1	DEGF	
O=C(N/N=C/c1c(O)cc(O)cc1O)c1cc2ccccc2o1	1857635023	LBRCYHOIHXJQEJ-CAOOACKPSA-N	312.281	2.314	50	1	DEGF	
C[C@@H]1C[C@@H](OO)N[P@](=O)(N(CCCl)CCCl)O1	43328108	LQTIOPWCLBTKDZ-GMJGCRJXSA-N	307.114	2.088	50	1	DEGF	
C=C[C@H](O)C#CC#C[C@H](O)[C@@H](O)[C@H](Cl)CCCCCCC	95910083	VKOLPKBPPQVWIT-YVSFHVDLSA-N	312.837	2.230	50	1	DEGF	biogenic,in-vitro
CC(=O)NC[C@@H]1O[C@H](CCC=C(C)C(C)=CC=O)[C@@H](C)C[C@@H]1O	2356754913	SFLJQCLAPBTFNR-OWLYRPNTSA-N	323.433	2.149	50	1	DEGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)CC(=C)[C@]1(OO)CC=C(C)[C@H]21	2356759886	HXGJNDZUVVMTKW-JRBZFYFNSA-N	320.341	2.170	50	1	DEGF	
C/C(=N/NC(=O)c1ccncc1)C1=C(O)CC(C)(C)CC1=O	13658099	BLNCDVFLUDWNNZ-ZDLGFXPLSA-N	301.346	2.389	50	1	DEGF	
C[C@@]1(O)CC[C@H]2C[C@@H]1OO[C@@]2(C)C[S@@](=O)c1ccccc1	169330098	PSIBBPZCPMVMIN-YFIOPYNBSA-N	310.415	2.434	50	1	DEGF	
O=C(N/N=C/c1cc(O)ccc1Br)c1ccccn1	3156282	NZBDVKHBTWRLGT-LZYBPNLTSA-N	320.146	2.314	50	1	DEGF	
CC[C@@]1([C@@H](Cl)C(=O)OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587418569	UDYGDZKVCDUIPK-FUEDEBDSSA-N	324.760	2.372	50	1	DEGF	
CC1=CC=C[C@@H]2N=C(SSC3=N[C@H]4C=CC=C[C@@H]4N3)N[C@@H]12	58498101	YBQXXFCTYJCMJZ-CYDGBPFRSA-N	316.455	2.403	50	1	DEGF	
COC(=O)CC[C@]1(CCl)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587419673	XRSVVUDGGVRAOU-BDJLRTHQSA-N	324.760	2.373	50	1	DEGF	
COCC(C=O)=CCCC1=C[C@H](c2cc(O)ccc2O)OC1=O	2356524587	KVJZTPHJCIMWTR-MRXNPFEDSA-N	318.325	2.174	50	1	DEGF	
C/C(CC(=O)NC1CCCC1)=N\NC(=O)Cc1cccs1	101157977	BKZBWUIRJXTQEP-GZTJUZNOSA-N	307.419	2.232	50	3	DEGF	
O=C(N/N=C/c1ccc[nH]1)[C@@H]1COc2cc3ccccc3cc2O1	435154	IBOPUCMWRHFOJK-MZYRPWKCSA-N	321.336	2.458	50	1	DEGF	
COc1ccc([C@@H](C)C(=O)N/N=C2\C(=O)Nc3ccccc32)cc1	72184165	WBKHBMFZQCBBFB-LLVKDONJSA-N	323.352	2.271	50	1	DEGF	
N#C/C(=C/c1ccccc1)c1nc2ccc(S(N)(=O)=O)cc2[nH]1	587187453	HHYPWWJGROGCLM-WQLSENKSSA-N	324.365	2.274	50	1	DEGF	
O=C(Cc1ccccc1)NN1C(=O)[C@@H](Cl)[C@@H]1c1ccccc1	5838359	AMRYZKMLZXCTLW-HOTGVXAUSA-N	314.772	2.451	50	1	DEGF	
CCN1C=CCC(C(=O)OCCN(CCCl)CCCl)=C1	103153408	IXIFQXYCMLUZTK-UHFFFAOYSA-N	321.248	2.432	50	1	DEGF	
CCOC[C@@]1(CCl)NCCc2ccc(C(=O)N(C)C)cc21	962920661	CJACWQQBODVHIT-MRXNPFEDSA-N	310.825	2.005	50	1	DEGF	
Cc1sc2c(c1C)CCN[C@@]2(C)CNC(=O)[C@H](C)Cl	963029128	UFEOGEFOSYRCGT-XPTSAGLGSA-N	300.855	2.469	50	1	DEGF	
CCOC(=O)c1cc(-c2ccc(OC)cc2)[nH]c1NNC(C)=O	40409104	GZFJLBOPXXOWQI-UHFFFAOYSA-N	317.345	2.330	50	1	DEGF	
N[C@@H](Cc1ccc(O)cc1)C(=O)NN=Cc1ccccc1Cl	263591043	PJJNFBSEUJKYHV-HNNXBMFYSA-N	317.776	2.066	50	3	DEGF	
CN(C)CCSSCCNC(=O)CNc1ccccc1	618008072	QYKDDJYFBLZEIY-UHFFFAOYSA-N	313.492	2.158	50	1	DEGF	
CCCCCCC[C@H]1O[C@@H]1CC#CC#C[C@H](O)[C@H](O)CCl	86035385	BPRJTLAULHNDLP-YLFCFFPRSA-N	312.837	2.472	50	1	DEGF	in-man
COc1cc(Cl)ccc1-c1nc2ccc(C(=O)NN)cc2[nH]1	587066242	LDNRLQLZSOGTDP-UHFFFAOYSA-N	316.748	2.495	50	1	DEGF	
COc1ccc(OC)c(/C=N/NC(=O)c2cc(Cl)c[nH]2)c1	64549382	AOINKFIPUITYAN-REZTVBANSA-N	307.737	2.449	50	1	DEGF	
COc1cc(O)c2c(c1)C[C@@H](C[C@@H](O)C(Cl)Cl)OC2=O	2356725900	NPNMWGANXLAJPR-WCBMZHEXSA-N	321.156	2.037	50	1	DEGF	
BrC/C=C/c1nc2nc(Br)c[nH]c-2n1	586972544	WJAKIAXAXMMQQN-OWOJBTEDSA-N	317.972	2.475	50	1	DEGF	
COc1ccccc1C(=O)NCCSSCCN(C)C	618009041	PYHWAVWYXGLQHI-UHFFFAOYSA-N	314.476	2.368	50	1	DEGF	
OB(O)c1ccc(OCCCCCCCc2ccccc2)nc1	299867196	XQOVGJYTUFBHES-UHFFFAOYSA-N	313.206	2.333	50	1	DEGF	
O=C(N/N=C/c1ccc(O)cc1Br)c1ccccn1	95808855	JSEOZDILXBAPNT-LZYBPNLTSA-N	320.146	2.314	50	1	DEGF	
CN(C)CCSSCCNC(=O)c1cnc2cc[nH]c2c1	618018333	XREGLJXDDUEWBR-UHFFFAOYSA-N	324.475	2.236	50	1	DEGF	
N#CC(=C\c1ccco1)/C=C1\SC(=S)N(CC(=O)O)C1=O	103229580	PTWCUNMANVQLCL-AKVKBJFPSA-N	320.351	2.015	50	1	DEGF	
O=C(N/N=C(/Cc1ncc[nH]1)c1ccccc1)c1ccncc1	13133605	RQBHYALYYSCIKB-QNGOZBTKSA-N	305.341	2.182	50	1	DEGF	
C[C@]1(O)CC[C@H]2C[C@H]1OO[C@@]2(C)C[S@@](=O)c1ccccc1	139560648	PSIBBPZCPMVMIN-UOYAZOMKSA-N	310.415	2.434	50	1	DEGF	
Cn1c([N+](=O)[O-])nc(Cl)c1N(CCCl)CCCl	5538887	IRCFLIMUCQIMAW-UHFFFAOYSA-N	301.561	2.266	50	1	DEGF	
Oc1nc(CCl)nc2cc3c(O)nc(CCl)nc3cc12	27633468	XWKCSBCMVPBHJY-UHFFFAOYSA-N	311.128	2.462	50	1	DEGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)CC(=C)[C@]1(OO)CC=C(C)[C@@H]21	2356759887	HXGJNDZUVVMTKW-RUCLQGLUSA-N	320.341	2.170	50	1	DEGF	
COC(=O)CCCCCCC[C@@H]1C(=O)C[C@H](O)[C@@H]1C=CC=O	2356728365	HJQXDNVSMCDIJM-LZWOXQAQSA-N	310.390	2.211	50	1	DEGF	
CN(C)CCSSCCNC(=O)CCc1ccccn1	618010343	UIJHSGSEURSIGO-UHFFFAOYSA-N	313.492	2.073	50	1	DEGF	
O=C(O[C@@H]1CS[S@@](=O)C1)c1cccc(Br)c1	96283348	CJBSJFLJYYGYKO-ABKXIKBNSA-N	321.217	2.385	50	1	DEGF	
NNC(=O)c1ccc2nc(-c3ncccc3C(F)(F)F)[nH]c2c1	587108113	HKUCSGYACKQGOT-UHFFFAOYSA-N	321.262	2.247	50	1	DEGF	
COc1cc2c3c(c1)O[C@](CCl)(c1cnn(C)c1)[C@@H](C2)C3=O	587421397	LONKVFABGYPXSX-BLLLJJGKSA-N	318.760	2.310	50	1	DEGF	
Cc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1O	40955236	UTJOPFDXRCHYPE-VGOFMYFVSA-N	305.315	2.434	50	1	DEGF	
NCCSSCCNC(=O)c1oncc1-c1ccccc1	618007930	UWCRGAOOSVFFEQ-UHFFFAOYSA-N	323.443	2.412	50	1	DEGF	
C[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1OCC(=CC=O)C(=O)[C@@]2(C)[C@@]1(C)O	2356335146	UKYQFIGYVBBQHR-PHCLUPCNSA-N	306.402	2.293	50	1	DEGF	
CC[C@]1(CNC(=O)CCl)CC(=O)c2cc(C)cc(N)c2O1	587373756	SCFLWNRGUJOPRZ-OAHLLOKOSA-N	310.781	2.046	50	1	DEGF