smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1ccc(N2CC3(CN(C(=O)[C@@H]4COC(=O)N4)C3)C2)cc1	2100555286	PGHVCIDNWJYIHL-ZDUSSCGKSA-N	317.345	0.452	10	50	DCCA	
Cc1nn2c(=O)c(=Cc3ccc(N(C)C)cc3)sc2nc1=O	254387786	XNXJNVVKDINNTK-UHFFFAOYSA-N	314.370	0.433	10	50	DCCA	
COc1cc(/C=C2\C(=O)NC(=O)N(C)C2=O)cc(OC)c1O	9108775	ZXIZRWAJYONXPD-XBXARRHUSA-N	306.274	0.501	10	50	DCCA	
COc1ccc(N2CCN(CCNCCC(=O)O)CC2)cc1	1776003751	GTNRSPBTCOLTBV-UHFFFAOYSA-N	307.394	0.882	10	50	DCCA	
COc1cc2c(cc1C=C1C(=O)NC(=S)NC1=O)OCO2	465389	CNDXPUJTLSBQGA-UHFFFAOYSA-N	306.299	0.338	10	50	DCCA	
CN(Cc1ccc(N2CCOCC2)cc1)C(=O)[C@@H]1C[C@@H](O)CN1	237221781	RKMVNAKGBSZVGK-CVEARBPZSA-N	319.405	0.204	10	50	DCCA	
CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](N=[N+]=[N-])[C@@H]1NC(=O)c1ccccc1	257345697	GRTUFZSTFQVWCI-DKKFBCOVSA-N	322.321	0.188	10	50	DCCA	
COc1ccc(N2CCN(C(=O)[C@H]3NCCO[C@@H]3C)CC2)cc1	328346091	MFYVXGWSWMVHNJ-CJNGLKHVSA-N	319.405	0.721	10	50	DCCA	
CN1CCN(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)CC1	206447982	OFMLDZDIGQKPNA-ACCUITESSA-N	314.345	0.401	10	50	DCCA	
O=Cc1cc(CN2CCOCC2)c(O)c(CN2CCOCC2)c1	299803807	DTXKAOYTRGOGGG-UHFFFAOYSA-N	320.389	0.869	10	50	DCCA	
[N-]=[N+]=NCCOCCOCCOCCOCCOCCON	1772574331	TZMRTDAQRAJMRO-UHFFFAOYSA-N	322.362	0.270	10	50	DCCA	
O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C\NCCCO	100384371	IUYCTACRDXLMDU-XFXZXTDPSA-N	303.318	0.121	10	50	DCCA	
O=C1c2ccccc2C(=O)C1(N1CCOCC1)N1CCOCC1	19318869	WBAVMMPWAMYMAU-UHFFFAOYSA-N	316.357	0.426	10	50	DCCA	
Cc1nn2c(=O)/c(=C\c3ccc(N(C)C)cc3)sc2nc1=O	16729800	XNXJNVVKDINNTK-XYOKQWHBSA-N	314.370	0.433	10	50	DCCA	
O=C(O)[C@H](Cc1cnc[nH]1)N1C(=O)[C@H]2CC(Cl)=CC[C@H]2C1=O	18323263	MFFPEGFJBWIOEQ-VWYCJHECSA-N	323.736	0.923	10	50	DCCA	
CN1C(=O)C(=Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)N(C)C1=O	12416522	FMJDOEIWGPNZSF-UHFFFAOYSA-N	305.246	0.734	10	50	DCCA	
O=C1CSC(=S)N1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O	2997767	RRKYQMSICRZRNO-UHFFFAOYSA-N	323.311	0.966	10	50	DCCA	
C[C@H](Oc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1)C(=O)O	2982282	NXMCSWQBQUDDGD-ZETCQYMHSA-N	304.258	0.288	10	50	DCCA	
O=S(=O)(c1c(Cl)ccc2nonc12)N1CCNCC1	1772715901	VHZHCSLDEBRYPD-UHFFFAOYSA-N	302.743	0.470	10	50	DCCA	
CN1C(=O)C(=Cc2ccc(N3CCOCC3)o2)C(=O)N(C)C1=O	2998671	OTGOSULOJOSWGI-UHFFFAOYSA-N	319.317	0.550	10	50	DCCA	
COc1cc(/C=C2\C(=O)NC(=O)N(C)C2=O)cc(OC)c1OC	2282850	RSVRRCXPMBLTGF-WEVVVXLNSA-N	320.301	0.804	10	50	DCCA	
COc1cc(C=C2C(=O)NC(=O)NC2=O)c(O)c([N+](=O)[O-])c1	5102414	YGNITCAAUYRFHI-UHFFFAOYSA-N	307.218	0.058	10	50	DCCA	
COC(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(OC)c1O	65370098	NHDVGYUIKZBOOE-LLVKDONJSA-N	308.334	0.264	10	50	DCCA	
CN1C(=O)/C(=C\NCc2ccc3c(c2)OCO3)C(=O)NC1=S	6493839	SCESYZFIYUJLAB-TWGQIWQCSA-N	319.342	0.262	10	50	DCCA	
CCOC(=O)C(=CC1=C/C(=C/N(C)C)C(=O)O1)C(=O)OCC	31839381	PSQAFEFRDBIUQZ-KTKRTIGZSA-N	309.318	0.925	10	50	DCCA	
O=C1N=C(O)/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)N1	17045631	FURBPYAQTGCYBD-UHFFFAOYSA-N	305.202	0.913	10	50	DCCA	
COC1CCN(S(=O)(=O)NCc2cc(O)ccc2O)CC1	1775991557	GUZQMUBMAAAQNA-UHFFFAOYSA-N	316.379	0.543	10	50	DCCA	
COc1cc(NC=C2C(=O)NC(=O)NC2=O)cc(OC)c1OC	6603431	QBXPBAIDGMBRJY-UHFFFAOYSA-N	321.289	0.374	10	50	DCCA	
O=C1c2ccccc2C(=O)C1(O)C1(O)C(=O)c2ccccc2C1=O	388742	LWFPYLZOVOCBPZ-UHFFFAOYSA-N	322.272	0.607	10	50	DCCA	biogenic
O=C(/C=C/c1ccc(O)c(O)c1)N(C1CC1)[C@@H]1COC[C@H]1O	1775999139	OIWQBOYAVIDINB-XJBCNJEKSA-N	305.330	0.862	10	50	DCCA	
CN1CCN(c2ccc(/C=C3/C(=O)NC(=S)N=C3O)o2)CC1	16995704	QQJCQXLTGFBQKY-UHFFFAOYSA-N	320.374	0.786	10	50	DCCA	
COc1ccc(N2CCN(C(=O)[C@H]3C[C@H](O)CN3)CC2)cc1	314169054	ZBMCRTJGGBUIRN-DZGCQCFKSA-N	305.378	0.067	10	50	DCCA	
CN(C)c1ccc(CNC(=O)CSc2n[nH]c(CO)n2)cc1	170605457	XWTITJNJOOTSJM-UHFFFAOYSA-N	321.406	0.772	10	50	DCCA	
CN1C(=O)C(=Cc2ccccc2OCC(=O)O)C(=O)N(C)C1=O	2874324	JNAVOXUPTPTDIL-UHFFFAOYSA-N	318.285	0.584	10	50	DCCA	
COc1ccc(N2CCN([C@@H]3CC(=O)N(C)C3=O)CC2)cc1	20029126	KBJJQBKFWULGRQ-CQSZACIVSA-N	303.362	0.575	10	50	DCCA	
COc1ccc(N(CC(=O)O)CC(=O)NC[C@@H]2CCCO2)cc1	34926458	GOPGIXQBYMXCIQ-AWEZNQCLSA-N	322.361	0.881	10	50	DCCA	
COc1cc2c(cc1C=C1C(=O)N(C)C(=O)N(C)C1=O)OCO2	2827154	SQQGQNXOJUWZFO-UHFFFAOYSA-N	318.285	0.858	10	50	DCCA	
COc1ccc(N2CCN(C(=O)[C@@H]3CNCCO3)CC2)cc1F	237267604	RQQAAVVRZKRNLV-HNNXBMFYSA-N	323.368	0.471	10	50	DCCA	
CN1C(=O)C(=Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)N(C)C1=S	36067657	PTZMMCVVWZMWNH-UHFFFAOYSA-N	321.314	0.899	10	50	DCCA	
COc1cc(OC)c(OC)cc1C=C1C(=O)NC(=S)NC1=O	68381	YOCBBMOWIJDGJJ-UHFFFAOYSA-N	322.342	0.627	10	50	DCCA	
CN1C(=O)C(=CNCc2ccc3c(c2)OCO3)C(=O)N(C)C1=O	19586806	ASXHKWCIESPEFU-UHFFFAOYSA-N	317.301	0.439	10	50	DCCA	
COc1ccc(CN2CCO[C@@]3(CNCCOC3)C2)c(O)c1	72133132	BFBQWDALORNDHI-INIZCTEOSA-N	308.378	0.592	10	50	DCCA	
CN(C)CCN1C[C@H](C(=O)NCc2ccc(O)cc2O)CC1=O	95354416	WQAXXRXOWWDHAO-GFCCVEGCSA-N	321.377	0.124	10	50	DCCA	
C[C@@]1(O)Cc2oc3cc(O)c(O)c(C(=O)O)c3c(=O)c2CO1	2040482	FCYKAQOGGFGCMD-AWEZNQCLSA-N	308.242	0.684	10	50	DCCA	biogenic,in-vitro
CN1C(=O)C(=Cc2ccc(-n3cncn3)cc2)C(=O)N(C)C1=O	5718640	FNKVDUQPPDUBCU-UHFFFAOYSA-N	311.301	0.701	10	50	DCCA	
CN(C)c1ccc(CN2CCN(CCOCCO)CC2)cc1	22593820	YKELDDVFUCURIQ-UHFFFAOYSA-N	307.438	0.879	10	50	DCCA	
Nc1ccc(CCNS(=O)(=O)N2CCC[C@H]2C(=O)O)cc1	888097577	SSGHVICUQSPCDD-LBPRGKRZSA-N	313.379	0.195	10	50	DCCA	
COc1ccc(N(CC(=O)O)CC(=O)NC[C@H]2CCCO2)cc1	34926459	GOPGIXQBYMXCIQ-CQSZACIVSA-N	322.361	0.881	10	50	DCCA	
CCc1ccc(OCCCNC=C2C(=O)NC(=O)NC2=O)cc1	19535452	JNWXKWYMMIWZKR-UHFFFAOYSA-N	317.345	0.857	10	50	DCCA	
Nc1ccc(CC(=O)N[C@H]2CCCCN(CC(=O)O)C2=O)cc1	585138206	VNOGLTLCZNUMJZ-ZDUSSCGKSA-N	319.361	0.393	10	50	DCCA	
Cc1cc(C[C@@H]2CN(C(=O)Cc3ccc(N)cc3)C[C@H]2O)n[nH]1	1704298231	HUOJEPXGFYZWRK-CZUORRHYSA-N	314.389	0.905	10	50	DCCA	
COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OC)c1O	106245	PHWRKQAINYWMHT-UHFFFAOYSA-N	308.315	0.324	10	50	DCCA	
O=C1NC(=S)NC(=O)C1=Cc1cc2c(cc1Cl)OCO2	432702	GODVXNYWVFKCJX-UHFFFAOYSA-N	310.718	0.983	10	50	DCCA	
COc1ccc(N2CCN(C(=O)COCC(=O)O)CC2)cc1	235453	PKNHABGNEITWLY-UHFFFAOYSA-N	308.334	0.445	10	50	DCCA	
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](N=[N+]=[N-])[C@H]1NC(=O)c1ccccc1	257345699	GRTUFZSTFQVWCI-MPLKPFFPSA-N	322.321	0.188	10	50	DCCA	
COC(=O)c1c(NC(=O)[C@@H]2CC(=O)NN2C)sc2c1CCC2	2890028	KJVWLUXSDCUYHZ-QMMMGPOBSA-N	323.374	0.697	10	50	DCCA	
COc1ccc(N2CCN(C(=O)[C@H]3CCC(=O)N3)CC2)cc1	8028849	IHFMEPWMGSZTAK-CQSZACIVSA-N	303.362	0.622	10	50	DCCA	
COc1ccc(N2CCN(C(=O)[C@H]3CNCCO3)CC2)cc1F	188272570	RQQAAVVRZKRNLV-OAHLLOKOSA-N	323.368	0.471	10	50	DCCA	
CN1C(=O)NC(=O)/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)C1=O	85111	YHRNDRHNBHVDRT-FARCUNLSSA-N	319.229	0.415	10	50	DCCA	
COc1ccc(N2CN=C3SC(CO)(CO)C(=O)N3C2)cc1	1016464	PNDQUQUCZUGHAB-UHFFFAOYSA-N	323.374	0.085	10	50	DCCA	
O[C@H]1COC[C@@H]1NC1CCN(c2ccc3c(c2)OCO3)CC1	584898881	BUCLRPHITSEBNV-KBPBESRZSA-N	306.362	0.733	10	50	DCCA	
Cc1cc(N2CCOCC2)ccc1C=C1C(=O)NC(=O)NC1=O	2832736	PWGODLDGZGXWLL-UHFFFAOYSA-N	315.329	0.581	10	50	DCCA	
Cc1ccccc1N1C(=O)NC(=O)/C(=C/NCCCO)C1=O	19595297	LFSHJQXTFDNHGH-LUAWRHEFSA-N	303.318	0.434	10	50	DCCA	
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\NCCCO	6225716	QDCUPHKYWSSMEK-FLIBITNWSA-N	323.736	0.779	10	50	DCCA	
COc1ccc(N2CCN(S(C)(=O)=O)CC2)c([N+](=O)[O-])c1	4703768	RYWOTMYVGCZHMS-UHFFFAOYSA-N	315.351	0.685	10	50	DCCA	
NC(=O)[C@@H]1C[C@@H](F)CN1Cc1ccc(N2CCOCC2)cc1	585655473	MQJQVYFTJGHJNK-HIFRSBDPSA-N	307.369	0.921	10	50	DCCA	
COc1ccc(N2CCN(C(=O)[C@@H]3C[C@H](O)CN3)CC2)cc1	314169059	ZBMCRTJGGBUIRN-ZFWWWQNUSA-N	305.378	0.067	10	50	DCCA	
O=C(O)CN1C(=O)/C(=C2\SC(=S)NC2=O)c2ccccc21	1202867	LGKPLVYDSREBLT-KTKRTIGZSA-N	320.351	0.977	10	50	DCCA	
CCOC(=O)c1ccc(NC=C2C(=O)NC(=O)NC2=O)cc1	8974700	LCMKTSXOYHHVEQ-UHFFFAOYSA-N	303.274	0.525	10	50	DCCA	
O=C1CSC(=S)N1N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O	2994190	NOZRTPNVTFRKQB-UHFFFAOYSA-N	323.311	0.966	10	50	DCCA	
CN1C(=O)C(=Cc2ccc(C(=O)O)cc2)C(=O)N(C)C1=S	4395517	YOAXUGOXGNPWLB-UHFFFAOYSA-N	304.327	0.984	10	50	DCCA	
CN(C)C(=O)[C@H]1CC[C@@H](CNC(=O)c2cccc(O)c2O)O1	408514167	UIZJKDIUSFUTHX-JOYOIKCWSA-N	308.334	0.463	10	50	DCCA	
COc1cc([N+](=O)[O-])cc(CN2CCN(CCO)CC2)c1O	19608652	WKNQHFRSKDQWFC-UHFFFAOYSA-N	311.338	0.419	10	50	DCCA	
Nc1c(O)cc(S(=O)(=O)O)c2cc(S(N)(=O)=O)ccc12	22590989	XYBVIPSETKJSHZ-UHFFFAOYSA-N	318.332	0.022	10	50	DCCA	
Nc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O	4301443	DZXNARMBWJFBGD-UHFFFAOYSA-N	318.310	0.873	10	50	DCCA	
CN(C)C(=O)[C@H]1CC[C@H](CNC(=O)c2cccc(O)c2O)O1	408514164	UIZJKDIUSFUTHX-BXKDBHETSA-N	308.334	0.463	10	50	DCCA	
O=C1NC(=S)NC(=O)C1=CNc1cc([N+](=O)[O-])ccc1O	19732217	OEMJQGAUDIOXFT-UHFFFAOYSA-N	308.275	0.127	10	50	DCCA	
Cc1ccc(N2C(=O)NC(=O)/C(=C/NCCO)C2=O)cc1C	6131729	WTIMYRZWECYQST-WQLSENKSSA-N	303.318	0.352	10	50	DCCA	
CN(Cc1ccc(N2CCOCC2)cc1)C(=O)[C@H]1C[C@@H](O)CN1	237222844	RKMVNAKGBSZVGK-HZPDHXFCSA-N	319.405	0.204	10	50	DCCA	
CCOC(=O)C1CCN(/C=C2/C(=O)NC(=O)N(CC)C2=O)CC1	22310832	NCYXPOOUOQGOMC-LUAWRHEFSA-N	323.349	0.244	10	50	DCCA	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc([N+](=O)[O-])c1O	4702112	LPFLKBRYFFJJIV-UHFFFAOYSA-N	321.245	0.449	10	50	DCCA	
COc1ccc(N(CC(=O)O)CC(=O)N2CCN(C)CC2)cc1	34926535	GAPYBWBEYPSKGF-UHFFFAOYSA-N	321.377	0.360	10	50	DCCA	
CC(=O)O[C@@H]1[C@@H](N=[N+]=[N-])O[C@@H](C)[C@@H](OC(C)=O)[C@H]1OC(C)=O	34727320	MKZJGETUNXHZRX-MOBXTKCLSA-N	315.282	0.837	10	50	DCCA	
COc1cccc(CN2CCC(NS(C)(=O)=O)CC2)c1O	65430507	CESCZPOUWSHHQS-UHFFFAOYSA-N	314.407	0.914	10	50	DCCA	
CCCCN1C(=O)NC(=O)/C(=C/c2cnc(N(C)C)nc2)C1=O	4873347	WDSAAEGZIGMXKU-XFFZJAGNSA-N	317.349	0.805	10	50	DCCA	
Cc1cc(=O)oc2c(CN(CC(=O)O)CC(=O)O)c(O)ccc12	56570	RJPSHDMGSVVHFA-UHFFFAOYSA-N	321.285	0.778	10	50	DCCA	biogenic
COc1cc(OC)c(OC)cc1/C=C1\C(=O)NC(=O)N(C)C1=O	440847	YCWNLPXHYFQIFM-WEVVVXLNSA-N	320.301	0.804	10	50	DCCA	
CO/N=[N+](/O)CC(COc1ccccc1)([N+](=O)[O-])[N+](=O)[O-]	225417092	FWZDMDUQBNDIOX-UHFFFAOYSA-N	301.235	0.730	10	50	DCCA	
COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1O	198501	YWWLIYAQMIMKNK-UHFFFAOYSA-N	306.343	1.000	10	50	DCCA	
[N-]=[N+]=NCCOCCOCCOCCOCCOCCN	77271132	SVPBRIZYFJFLOL-UHFFFAOYSA-N	306.363	0.338	10	50	DCCA	in-vitro
O=C(O)[C@H](Cc1c[nH]cn1)N1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O	4613358	MFFPEGFJBWIOEQ-DCAQKATOSA-N	323.736	0.923	10	50	DCCA	
O=S1(=O)CC[C@@H](S(=O)(=O)N=NC(O)=C2C=CNC=C2)C1	334159092	GMMBVDLOQPCEKA-SECBINFHSA-N	319.364	0.356	10	50	DCCA	
CN(C)C(=O)[C@@H]1CC[C@@H](CNC(=O)c2cccc(O)c2O)O1	408514166	UIZJKDIUSFUTHX-CABZTGNLSA-N	308.334	0.463	10	50	DCCA	
O=C1CSC(=S)N1NC1=NS(=O)(=O)c2ccccc21	3095329	LPTLUGFAYUQECV-UHFFFAOYSA-N	313.385	0.500	10	50	DCCA	
Oc1cc(CN2CCOCC2)c(O)cc1CN1CCOCC1	19291861	DGGCIZWVIVXHFR-UHFFFAOYSA-N	308.378	0.762	10	50	DCCA	
COc1ccc(N2CCN(C(=O)[C@@H]3C[C@@H](O)CN3)CC2)cc1	314169056	ZBMCRTJGGBUIRN-HIFRSBDPSA-N	305.378	0.067	10	50	DCCA	
COc1ccc(N2CCN(C(=O)[C@H]3C[C@@H](O)CN3)CC2)cc1	314169057	ZBMCRTJGGBUIRN-UKRRQHHQSA-N	305.378	0.067	10	50	DCCA	
O=C1NC(=S)N(Cc2ccco2)C(=O)/C1=C\N1CCOCC1	4918743	PMFYRYWCAJUGNW-LUAWRHEFSA-N	321.358	0.239	10	50	DCCA	
CC1(C)OCC([N+](=O)[O-])(/[N+]([O-])=N/C(=O)N2CCOCC2)CO1	22342809	RTNKMGXFNLRYPU-OWBHPGMISA-N	318.286	0.157	10	50	DCCA	
Nc1ccc(CCNS(=O)(=O)c2cnc3n2CCC3)cc1	225427492	STECUMBBBCWLTB-UHFFFAOYSA-N	306.391	0.933	10	50	DCCA	
NC(=O)[C@H](CO)NC1CCN(c2ccc3c(c2)CCC3)CC1	1506417975	MZAGMXZVCWPCAL-INIZCTEOSA-N	303.406	0.580	10	50	DCCA	
CN1C(=O)/C(=C\Nc2ccc(C(=O)O)cc2)C(=O)NC1=S	20235554	LTJKTXWJHMPWOF-TWGQIWQCSA-N	305.315	0.554	10	50	DCCA	
COCCNC(=O)C(=O)N1CCN(c2ccc(OC)cc2)CC1	2862416	IUGAZISEMMDTKL-UHFFFAOYSA-N	321.377	0.106	10	50	DCCA	
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](N=[N+]=[N-])[C@@H]1NC(=O)c1ccccc1	257345700	GRTUFZSTFQVWCI-VXUPGSCNSA-N	322.321	0.188	10	50	DCCA	
CCN(CC)c1ccc(C=C2C(=O)NC(=O)NC2=O)c(O)c1	6470082	JOPKRIRWHMUNBN-UHFFFAOYSA-N	303.318	0.988	10	50	DCCA	
[N-]=[N+]=NCCOCCOCCOCCOCCOCCO	77272079	DPRULTZUGLDCPZ-UHFFFAOYSA-N	307.347	0.372	10	50	DCCA	in-vitro
CCC(=O)Oc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1	460719	WEYACZAGLDWWKX-UHFFFAOYSA-N	304.327	0.916	10	50	DCCA	
O=C1NC(=S)NC(=O)C1=Cc1ccc(N2CCOCC2)cc1	275620	QYFGHVAUPSAOJU-UHFFFAOYSA-N	317.370	0.438	10	50	DCCA	
COc1ccc(O)c(CN2C[C@H](O)[C@@H](N3CCOCC3)C2)c1	39429764	TWHYRNUWXJULRC-HOCLYGCPSA-N	308.378	0.278	10	50	DCCA	
CN(C)S(=O)(=O)Nc1ccc(NS(=O)(=O)N(C)C)cc1	5553250	FOTAZMODXQRKPL-UHFFFAOYSA-N	322.412	0.123	10	50	DCCA	
Cc1ccc(N2C(=O)NC(=O)/C(=C/NCCCO)C2=O)cc1C	6131726	KXKVVDCXWBPHJI-LCYFTJDESA-N	317.345	0.742	10	50	DCCA	
COc1cc2c(cc1/C=C1/C(=O)NC(=S)N(C)C1=O)OCO2	16264682	SDNCHYPNNGARSH-BAQGIRSFSA-N	320.326	0.680	10	50	DCCA	
C[C@]1(O)Cc2oc3cc(O)c(O)c(C(=O)O)c3c(=O)c2CO1	2040483	FCYKAQOGGFGCMD-CQSZACIVSA-N	308.242	0.684	10	50	DCCA	biogenic,in-vitro
CN1C(=O)C(=Cc2ccc3c(c2)OCCO3)C(=O)N(C)C1=O	3543658	IFVMVDACZIDRAK-UHFFFAOYSA-N	302.286	0.892	10	50	DCCA	
Nc1ccc(CC(=O)N[C@@H]2CCCCN(CC(=O)O)C2=O)cc1	585138205	VNOGLTLCZNUMJZ-CYBMUJFWSA-N	319.361	0.393	10	50	DCCA	
CCOC(=O)c1ccc(N/C=C2/C(=O)NC(=O)N(C)C2=O)cc1	17086511	RVNLLXOCGDDLAJ-FLIBITNWSA-N	317.301	0.867	10	50	DCCA	
COc1ccc(CN2CCO[C@]3(CNCCOC3)C2)c(O)c1	72133131	BFBQWDALORNDHI-MRXNPFEDSA-N	308.378	0.592	10	50	DCCA	
COc1ccc(N2CCCN(C(=O)c3n[nH]c(O)n3)CC2)cc1	918369923	ZSGJSWMDJHFMIQ-UHFFFAOYSA-N	317.349	0.871	10	50	DCCA	
COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(OC)c1O	2831668	QJIORYXZHNUXHZ-UHFFFAOYSA-N	320.301	0.843	10	50	DCCA	
COc1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1OC	6493632	CVXKVKQLBPHELD-UHFFFAOYSA-N	307.331	0.531	10	50	DCCA	
CC1(C)OCC([N+](=O)[O-])(/[N+](O)=N/c2nonc2[N+](=O)[O-])CO1	225422673	QYDQDILSALLFAY-UHFFFAOYSA-N	319.210	0.219	10	50	DCCA	
CCOC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)[C@@H](N)CC(C)C	1772611468	YZRCHOFKIPHQBW-RYUDHWBXSA-N	312.370	0.058	10	50	DCCA	
COC(=O)c1ccccc1NC=C1C(=O)N(C)C(=O)N(C)C1=O	6974171	WAACSDALVUMTBM-UHFFFAOYSA-N	317.301	0.819	10	50	DCCA	
COc1cc(C=C2C(=O)NC(=S)NC2=O)c(Cl)cc1O	365670	QDUSBZPTGBZLKP-UHFFFAOYSA-N	312.734	0.969	10	50	DCCA	
Oc1c(CN2CCOCC2)ccc(CN2CCOCC2)c1O	19914059	GXFKEXJQUZXFOS-UHFFFAOYSA-N	308.378	0.762	10	50	DCCA	in-vitro
CC(=O)OCCN(C)/[N+]([O-])=N/OCO/N=[N+](\[O-])N1CCCC1	1857525460	YLFWHJUNZYNAEH-NFLUSIDLSA-N	320.306	0.153	10	50	DCCA	
COC(=O)C[C@H]1C(=O)NCCN1Cc1cccc(OC)c1O	65370097	NHDVGYUIKZBOOE-NSHDSACASA-N	308.334	0.264	10	50	DCCA	
CN1C(=O)NC(=O)/C(=C/c2ccccc2OCC(=O)O)C1=O	4834147	KZRVLVXZBMDMJT-TWGQIWQCSA-N	304.258	0.242	10	50	DCCA	
CN(Cc1ccc(N2CCOCC2)cc1)C(=O)[C@@H]1C[C@H](O)CN1	237221811	RKMVNAKGBSZVGK-HOTGVXAUSA-N	319.405	0.204	10	50	DCCA	
CN1C(=O)NC(=O)/C(=C/NCCc2c[nH]c3ccccc23)C1=O	22780710	BFVDUVCRBGEZNS-XFXZXTDPSA-N	312.329	0.892	10	50	DCCA	
COC(=O)c1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1	6493601	ABSBCLCMXJFPCA-UHFFFAOYSA-N	305.315	0.300	10	50	DCCA	
COc1cc([N+](=O)[O-])cc(/C=C2/C(=O)NC(=O)N(C)C2=O)c1O	5067066	VPEALICDLDXGOA-YWEYNIOJSA-N	321.245	0.401	10	50	DCCA	
COc1ccc(/C=C2\C(=O)NC(=O)N(C)C2=O)c(OC)c1OC	85927	GRFVHWRIIWFVKS-VQHVLOKHSA-N	320.301	0.804	10	50	DCCA	
COc1ccc(N2CCN([C@H]3CC(=O)N(C)C3=O)CC2)cc1	100582	KBJJQBKFWULGRQ-AWEZNQCLSA-N	303.362	0.575	10	50	DCCA	
O=C1NC(=S)NC(=O)C1=CNCCc1c[nH]c2ccccc12	5729694	XYPRCRSNSODVKA-UHFFFAOYSA-N	314.370	0.715	10	50	DCCA	
COc1cc([N+](=O)[O-])ccc1NC=C1C(=O)NC(=O)NC1=O	6858322	PZDNCBWDJLDWKB-UHFFFAOYSA-N	306.234	0.265	10	50	DCCA	
CN1C(=O)/C(=C\Nc2cccc(C(=O)O)c2)C(=O)NC1=S	16265732	RDJFRZCSOMGMHF-TWGQIWQCSA-N	305.315	0.554	10	50	DCCA	
O=C(O)[C@H](Cc1c[nH]cn1)N1C(=O)[C@H]2CC=C(Cl)C[C@H]2C1=O	207254563	MFFPEGFJBWIOEQ-AXFHLTTASA-N	323.736	0.923	10	50	DCCA	
COC(=O)c1c(NC(=O)[C@H]2CC(=O)NN2C)sc2c1CCC2	2890027	KJVWLUXSDCUYHZ-MRVPVSSYSA-N	323.374	0.697	10	50	DCCA	
CCOC(=O)c1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1	18161806	DIVALUBBUKZDPM-UHFFFAOYSA-N	319.342	0.690	10	50	DCCA	
CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](N=[N+]=[N-])[C@H]1NC(=O)c1ccccc1	257345698	GRTUFZSTFQVWCI-GHMOJZLGSA-N	322.321	0.188	10	50	DCCA	
Cc1[nH]cnc1CSCCNC(=O)[C@]12CNC[C@H]1CN(C)C2	209827740	FYIFVWFFPUFCMP-WFASDCNBSA-N	323.466	0.219	10	50	DCCA	
O=C(O)[C@H](Cc1cnc[nH]1)N1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O	195816588	MFFPEGFJBWIOEQ-MXWKQRLJSA-N	323.736	0.923	10	50	DCCA	
COc1ccc(N2CCN(C(=O)[C@@H]3CCC(=O)N3)CC2)cc1	8028845	IHFMEPWMGSZTAK-AWEZNQCLSA-N	303.362	0.622	10	50	DCCA	
CN1C(=O)C(=CNC2CC(C)(C)NC(C)(C)C2)C(=O)N(C)C1=O	19732308	YLKGTRUKLWVYSI-UHFFFAOYSA-N	322.409	0.820	10	50	DCCA	
O=C1NC(=O)C(=Cc2ccc(N3CCSCC3)nc2)C(=O)N1	5763745	MOPGREDCDPPKGU-UHFFFAOYSA-N	318.358	0.384	10	50	DCCA	
Cc1nn(-c2ccccc2)c(O)c1C=C1C(=O)NC(=O)NC1=O	100497911	GYWJBTBDNLSQGF-UHFFFAOYSA-N	312.285	0.636	10	50	DCCA	
COc1cc(OC)c(OC)cc1C=C1C(=O)NC(=O)NC1=O	2981441	SFSUFTKMTVJHSA-UHFFFAOYSA-N	306.274	0.462	10	50	DCCA	
CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@@H](N=[N+]=[N-])[C@@H]1OC(C)=O	5291871	LMAJKBXVWKPVDF-LMLFDSFASA-N	301.255	0.448	10	50	DCCA	
O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@H]1O	100037633	KJXSIXMJHKAJOD-LSDHHAIUSA-N	320.253	0.892	10	50	DCCA	endogenous,in-man
C[C@@H](Oc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1)C(=O)O	3863424	NXMCSWQBQUDDGD-SSDOTTSWSA-N	304.258	0.288	10	50	DCCA	
CN(C)C(=O)[C@@H]1CC[C@H](CNC(=O)c2cccc(O)c2O)O1	408514168	UIZJKDIUSFUTHX-SKDRFNHKSA-N	308.334	0.463	10	50	DCCA	
CN(C)c1ccc(/C=C2/C(=O)NC(=O)N(CCCO)C2=O)cc1	3878348	PQHOJJFIDWYCPY-RAXLEYEMSA-N	317.345	0.597	10	50	DCCA	
COc1cc(OC)c(/C=C2\C(=O)NC(=O)N(C)C2=O)c(OC)c1	87025	GDNUUFQXFXQCRH-JXMROGBWSA-N	320.301	0.804	10	50	DCCA	
CN(Cc1ccc(N2CCOCC2)cc1)C(=O)[C@H]1C[C@H](O)CN1	237222875	RKMVNAKGBSZVGK-JKSUJKDBSA-N	319.405	0.204	10	50	DCCA	
CN(C)CCN1C[C@@H](C(=O)NCc2ccc(O)cc2O)CC1=O	95354417	WQAXXRXOWWDHAO-LBPRGKRZSA-N	321.377	0.124	10	50	DCCA	
COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1C(=O)O	36930	MRASLCYUYOMTTD-UHFFFAOYSA-N	306.299	0.308	10	50	DCCA	
Cc1nn2c(=O)/c(=C/c3ccc(N(C)C)cc3)sc2nc1=O	199714	XNXJNVVKDINNTK-WQLSENKSSA-N	314.370	0.433	10	50	DCCA	
COc1ccccc1N1C(=O)NC(=O)/C(=C/NCCCO)C1=O	6009597	XENYPMVMQBCRJG-KTKRTIGZSA-N	319.317	0.134	10	50	DCCA	
COc1cc(/C=C2/C(=O)N=C(O)NC2=O)cc([N+](=O)[O-])c1O	15011881	GZXLKOCDOQWOTR-UHFFFAOYSA-N	307.218	0.263	10	50	DCCA	
O=C1NC(=O)C(=Cc2cc(O)ccc2Br)C(=O)N1	2869685	GTEJUOVOXGZURZ-UHFFFAOYSA-N	311.091	0.904	10	50	DCCA	
Cc1cc(=O)oc2c(CN3CCN(CCO)CC3)c(O)ccc12	19682087	SCTSSAKKVILHNG-UHFFFAOYSA-N	318.373	0.917	10	50	DCCA	
CN1C(=O)C(=CNc2ccc([N+](=O)[O-])cc2)C(=O)N(C)C1=O	3878991	HCKMBNRKSJGGRG-UHFFFAOYSA-N	304.262	0.941	10	50	DCCA	
CO/N=[N+](\[O-])N(C)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	1857525458	BAKADYACRKPWCM-RAXLEYEMSA-N	304.284	0.963	10	50	DCCA	
O=C1NC(=O)C(=CNc2ccc([N+](=O)[O-])cc2Cl)C(=O)N1	6862952	FYBNFMPWUQYVTR-UHFFFAOYSA-N	310.653	0.910	10	50	DCCA	
CNCCOCCOCCOCCOCCOCCN=[N+]=[N-]	1772574320	DHHWWGQHCQSYRP-UHFFFAOYSA-N	320.390	0.599	10	50	DCCA	
CC(C)([N+](=O)[O-])/[N+](O)=N/c1nonc1/N=N\c1nonc1N	225415642	SWQQZIGZJBTIIE-KTKRTIGZSA-N	313.214	0.948	10	50	DCCA	
COc1ccc(N(CC(=O)O)CC(=O)N2CCOCC2)cc1	34926552	SQJOXSRVXIFWNQ-UHFFFAOYSA-N	308.334	0.445	10	50	DCCA	
COCCN1C(=O)NC(=O)/C(=C\c2ccc(O)c(OC)c2)C1=O	5660775	RECHBHNAGCCNHT-JXMROGBWSA-N	320.301	0.509	10	50	DCCA	
O=S1(=O)CC[C@H](S(=O)(=O)N=NC(O)=C2C=CNC=C2)C1	334159093	GMMBVDLOQPCEKA-VIFPVBQESA-N	319.364	0.356	10	50	DCCA	
COC(=O)c1ccc(N/C=C2/C(=O)NC(=O)N(C)C2=O)cc1	6974150	XVTDRIHFPILSKA-YFHOEESVSA-N	303.274	0.477	10	50	DCCA