smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2C)c(OC)c1	94745	NZHCFKTUYOZTCO-BOPFTXTBSA-N	322.364	3.510	10	50	DHCA	
O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2Cl)cc1	670430008	GQRUMXSXCFMAQE-CCEZHUSRSA-N	312.734	3.708	10	50	DHCA	
CCC[C@@H]1Nc2c(C(=O)O)ccc([N+](=O)[O-])c2[C@H]2C=CC[C@@H]12	2497688	JXPZHPSWQBGGPV-SCVCMEIPSA-N	302.330	3.547	10	50	DHCA	
COc1ccc([N+](=O)[O-])c2c1N[C@H](c1ccncc1)[C@H]1CC=C[C@@H]21	12630611	MHUKBXYJDIIFCE-IIYDPXPESA-N	323.352	3.825	10	50	DHCA	
COc1ccc(CNc2nc3ccccc3n2C(C)C)c(O)c1	464135	XOUHJHUJCXTFNO-UHFFFAOYSA-N	311.385	3.944	10	50	DHCA	
Oc1ccc2ccccc2c1CN1CCN(c2ccccc2)CC1	19634827	BBVMRYLCSDWAKO-UHFFFAOYSA-N	318.420	3.868	10	50	DHCA	
CCCCc1cc(=O)oc2cc(C)c(CN3CCCC3)c(O)c12	20327968	JVUSJLAVYNYOBV-UHFFFAOYSA-N	315.413	3.745	10	50	DHCA	aggregator
CC(=O)Oc1cccc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)c1	12730110	XXNBKRYQTONCFG-LICLKQGHSA-N	320.344	3.902	10	50	DHCA	
Cc1c(O)c(CN2CCCCC2)cc2c1oc(=O)c1ccccc12	13126301	ZJXZRXHSMSOSNH-UHFFFAOYSA-N	323.392	3.946	10	50	DHCA	
Cc1cc(C)c2c(N)c(C(=O)OCc3ccccc3)sc2n1	187349	PPJRMTXKOACNLQ-UHFFFAOYSA-N	312.394	3.852	10	50	DHCA	
CCN(CC)c1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1	96779	LEKFXVWEOQBFIN-NBVRZTHBSA-N	320.392	3.877	10	50	DHCA	
COc1ccc(OC)c(/C=C2/C=C(c3ccc(C)cc3)OC2=O)c1	22033800	IFRUTIWJBPIFHF-YBEGLDIGSA-N	322.360	3.994	10	50	DHCA	
Oc1ccc2c(oc3c(-c4ccco4)c4cn[nH]c4nc32)c1O	218238819	KSQMTOGCTJFTKT-UHFFFAOYSA-N	307.265	3.529	10	50	DHCA	
Cc1ccc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc1	15015230	RRSGTUBBGAQDTM-ZROIWOOFSA-N	315.419	3.989	10	50	DHCA	
CC1=NN(Cc2ccccc2)C(=O)/C1=C/c1ccc(N(C)C)cc1	259977	TUQIXKOXPUYACG-CPNJWEJPSA-N	319.408	3.554	10	50	DHCA	
CC(=O)Nc1ccc(O)c([C@H](c2ccccc2)N2CCCCC2)c1	71770236	NJOXQEXUSBQYKO-FQEVSTJZSA-N	324.424	3.926	10	50	DHCA	
COc1ccc(OC)c(C2=C/C(=C/c3ccc(C)o3)C(=O)O2)c1	432514	ZLTXMMPVRAMVEF-WQLSENKSSA-N	312.321	3.587	10	50	DHCA	
CC[C@@H](N[C@H](CO)c1ccc(Cl)cc1)c1ccccc1O	225406249	OUERVNOWRXWZAM-HZPDHXFCSA-N	305.805	3.820	10	50	DHCA	
C[C@@H]1CCCN(C2=NC(=O)/C(=C/c3ccc(F)cc3)S2)C1	462676	OXJOQJFRGVNHAB-RLIURORJSA-N	304.390	3.528	10	50	DHCA	
CN(C)c1ccc(/C=C/c2noc(-c3ccccc3O)n2)cc1	4622567	CLAYRKVILRITPE-FMIVXFBMSA-N	307.353	3.679	10	50	DHCA	
CCOc1cc(C=O)cc(/N=N\c2cccc([N+](=O)[O-])c2)c1O	96430096	PPBOPPADCCPTEW-MSUUIHNZSA-N	315.285	3.927	10	50	DHCA	
CC1=NN(c2ccccc2)C(=S)C1=CNc1ccc(O)cc1	2049286297	ZDIMGASNRDKYCW-UHFFFAOYSA-N	309.394	3.912	10	50	DHCA	
Oc1ccc(Br)cc1C1=NN[C@H](c2cccs2)C1	462365	RBIYBGALLOZRRN-NSHDSACASA-N	323.215	3.655	10	50	DHCA	biogenic
Cc1cc(O)ccc1Nc1nc(-c2sc(N)nc2C)cs1	613386	IGBSDTCRJZLBPU-UHFFFAOYSA-N	318.427	3.915	10	50	DHCA	aggregator
Cc1ccsc1C(=O)[C@H]1CCCN(Cc2ccccc2O)C1	12206757	OBOFSBKZBKENJV-HNNXBMFYSA-N	315.438	3.857	10	50	DHCA	
CC(C)c1nsc(NCc2ccc3cccnc3c2O)n1	871073599	CAHHNVUMEPMCMM-UHFFFAOYSA-N	300.387	3.527	10	50	DHCA	
C[C@@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1	12342	HCZKYJDFEPMADG-TXEJJXNPSA-N	302.370	3.566	10	50	DHCA	biogenic,world
Cc1nc(N)sc1-c1csc(Nc2ccc(O)cc2)n1	4139490	JXRGXGZWJHFCOH-UHFFFAOYSA-N	304.400	3.606	10	50	DHCA	
Cc1nn(-c2ccccc2)c(O)c1/N=N/c1ccc(C(=O)O)cc1	100297082	VTKKMMCSJXRIKE-VHEBQXMUSA-N	322.324	4.000	10	50	DHCA	
CC[C@@H](N[C@@H](C)c1ccc(-n2ccnn2)cc1)c1ccccc1O	156938268	SXUGFGXPJAKYOX-KBXCAEBGSA-N	322.412	3.775	10	50	DHCA	
Cc1cc(C(=O)CN2CCCC2)c(C)n1-c1ccc(F)cc1	38235	JUWDSDKJBMFLHE-UHFFFAOYSA-N	300.377	3.512	10	50	DHCA	in-vitro
CC(C)(C)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O	4976877	BBRKBHQVXQHRES-UHFFFAOYSA-N	309.321	3.668	10	50	DHCA	
CCCC[C@H](CC)C(=O)N1CCN(c2ccc(OC)cc2)CC1	13331711	YGRJFVKJEFJESW-INIZCTEOSA-N	318.461	3.560	10	50	DHCA	
CCCc1cc(=O)oc2c(CN3CCC(C)CC3)c(O)ccc12	237775	PANCKZJEALLJOI-UHFFFAOYSA-N	315.413	3.683	10	50	DHCA	
Cc1ccc(C2=C/C(=C/c3cccc([N+](=O)[O-])c3)C(=O)O2)cc1	432491	ZNIFLLBLIRKQAA-DHDCSXOGSA-N	307.305	3.885	10	50	DHCA	
CCC[C@@H]1Nc2c(C(=O)O)ccc([N+](=O)[O-])c2[C@H]2C=CC[C@H]12	4859602	JXPZHPSWQBGGPV-NHCYSSNCSA-N	302.330	3.547	10	50	DHCA	
COc1ccc(C2=C/C(=C\c3cccc([N+](=O)[O-])c3)C(=O)O2)cc1	5073210	QODKAVSWESEXQB-NTEUORMPSA-N	323.304	3.585	10	50	DHCA	
CC(C)C(=O)N[C@@H](c1ccccc1)c1ccc2cccnc2c1O	223198	KIFNEQMOESZSQX-KRWDZBQOSA-N	320.392	3.802	10	50	DHCA	
CC[C@@H](C)N1C(=O)/C(=C/c2ccc(N(C)C)cc2)SC1=S	1164427	PNPLYOSYBYHQLG-UXEDPAHQSA-N	320.483	3.752	10	50	DHCA	
O=C1c2ccccc2C(=O)C1c1ccc(Br)cc1	100003605	NPUZIGSOEWMFKK-UHFFFAOYSA-N	301.139	3.612	10	50	DHCA	in-man
Oc1c(Cl)cc(Cl)cc1[C@@H]1NCC[C@]2(O)CCCC[C@@H]12	22204752	GJVDWCJDROYHOC-CORIIIEPSA-N	316.228	3.655	10	50	DHCA	
CC[C@H](NC(=O)[C@H]1C[C@H]1c1cccc(F)c1)c1ccccc1O	252511398	GJROKUHUZCAWPH-ULQDDVLXSA-N	313.372	3.902	10	50	DHCA	
CC(C)(C)C[C@@H](NC(=O)Cc1ccc(N)cc1)c1cccnc1	670453443	MJUWPWVOFBLSQF-QGZVFWFLSA-N	311.429	3.500	10	50	DHCA	
Cc1ccccc1CN(CCN(C)C)Cc1cccc(C)c1O	63869794	JFSLDCPTXDZUJN-UHFFFAOYSA-N	312.457	3.573	10	50	DHCA	
CCN1C(=O)/C(=C2/C=Cc3ccccc3N2CC)SC1=S	100199185	MHMKWRMLSVEIRZ-BUHFOSPRSA-N	316.451	3.632	10	50	DHCA	
CC[C@H](NC(=O)[C@@H]1C[C@H]1c1cccc(F)c1)c1ccccc1O	252511397	GJROKUHUZCAWPH-BBWFWOEESA-N	313.372	3.902	10	50	DHCA	
COCCN1C(=O)/C(=C/c2ccc(C(C)C)cc2)SC1=S	2820216	QQSGKJJIWSIHRL-UVTDQMKNSA-N	321.467	3.658	10	50	DHCA	
CC[C@H](C)N1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)SC1=S	1164482	ZBJRVXLZGOBITG-RILYUOAZSA-N	322.411	3.595	10	50	DHCA	
CCCc1nc(C)c(CNCc2ccc3c(c2)CCO3)s1	952990055	UJHGRAPKAKSXPQ-UHFFFAOYSA-N	302.443	3.629	10	50	DHCA	
Cc1cc(/C=C2/SC(=S)NC2=O)c(C)n1-c1ccccc1	969042	HGDVAXSIRLADHC-NTEUORMPSA-N	314.435	3.583	10	50	DHCA	
Cc1ccc(N2C(=O)N=C(O)/C(=C/C=C/c3ccco3)C2=O)cc1	9332648	KAAOWFYJWYUWIZ-RPGBBNPCSA-N	322.320	3.651	10	50	DHCA	
Cc1ccc(/C=C2\SC(=S)N(c3cccc(O)c3)C2=O)o1	16677690	ARBXGXWAKSZYOA-JYRVWZFOSA-N	317.391	3.699	10	50	DHCA	
Cc1ccc(C(=O)c2coc3ccc(O)c(CN(C)C)c23)cc1	54916	OPNNDCHFXRXAHC-UHFFFAOYSA-N	309.365	3.739	10	50	DHCA	
CC(=O)Oc1c2c(cc3ccccc13)C(=O)[C@@H]1CC=CC[C@@H]1C2=O	401281	MOFRCUCDVHHAIN-CABCVRRESA-N	320.344	3.727	10	50	DHCA	
CCOC(=O)c1ccc(NCc2cc(Cl)ccc2O)cc1	2884184	NINUDNFTMULJEE-UHFFFAOYSA-N	305.761	3.834	10	50	DHCA	
CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc(N)cc1	8700970	DPNHHUDUEAJVPX-UHFFFAOYSA-N	308.378	3.945	10	50	DHCA	in-vitro
Cc1ccccc1[C@@H]1C[C@@H](C)N(C(=O)Cc2ccc(N)cc2)C1	159881975	WOBYVDBFWKDIRQ-NVXWUHKLSA-N	308.425	3.524	10	50	DHCA	
Oc1ccccc1CN1CCC[C@@H](Nc2cccc(F)c2)C1	15073193	PGLFJMMAGOSMBA-QGZVFWFLSA-N	300.377	3.608	10	50	DHCA	
COc1ccc([C@H](NC(C)=O)c2c(O)ccc3ccccc23)cc1	245355	CZPYHGGEHNLYRK-FQEVSTJZSA-N	321.376	3.780	10	50	DHCA	
CCOc1cccc(CNc2ccc(NC(=O)CC)cc2)c1O	612527	IYRHPFBDGQMIOV-UHFFFAOYSA-N	314.385	3.752	10	50	DHCA	
CCC(=O)Nc1ccc2oc(-c3ccc(N(C)C)cc3)nc2c1	1203962	WOSKRXZTYKZCHB-UHFFFAOYSA-N	309.369	3.909	10	50	DHCA	
Oc1ccc(Cl)cc1CN1CCN(c2ccccc2F)CC1	4980885	WUZLYTLYUOYDFM-UHFFFAOYSA-N	320.795	3.507	10	50	DHCA	
CC(=O)c1ccc(N/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1	100547099	HNUOEUITWDCQQZ-LDADJPATSA-N	319.364	3.608	10	50	DHCA	
O=C(NCc1ccc(N2CCCC2)cc1)c1ccc(Cl)cc1	10113473	MURRLZAGMZYLQV-UHFFFAOYSA-N	314.816	3.870	10	50	DHCA	
CCc1ccc(N2C(=O)N=C(O)/C(=C/c3ccc(C)o3)C2=O)cc1	6830187	GKVANOKMDGZYTG-GDNBJRDFSA-N	324.336	3.657	10	50	DHCA	
CN(C[C@@]1(c2ccccc2)CC1(C)C)C(=O)Cc1ccc(N)cc1	1506416235	VJMAXUCYFAQDTF-OAQYLSRUSA-N	322.452	3.638	10	50	DHCA	
CCCC[C@@H](CC)C(=O)N1CCN(c2ccc(OC)cc2)CC1	13331710	YGRJFVKJEFJESW-MRXNPFEDSA-N	318.461	3.560	10	50	DHCA	
Cc1ccc(O)c(CN(C)Cc2ccc(-n3cccn3)cc2)c1	65470583	LHCXKUBLNSPZDC-UHFFFAOYSA-N	307.397	3.518	10	50	DHCA	
CC(=O)Oc1c2c(cc3ccccc13)C(=O)[C@@H]1CC=CC[C@H]1C2=O	95918529	MOFRCUCDVHHAIN-HUUCEWRRSA-N	320.344	3.727	10	50	DHCA	
COc1ccc([N+](=O)[O-])c2c1N[C@H](c1ccncc1)[C@H]1CC=C[C@H]21	4450175	MHUKBXYJDIIFCE-GDZNZVCISA-N	323.352	3.825	10	50	DHCA	
COc1ccc(C2=C/C(=C/c3ccccc3OC)C(=O)O2)cc1	199914	JFGYSJOKBZHUTR-PTNGSMBKSA-N	308.333	3.685	10	50	DHCA	
C[C@@H](Cc1ccc(N)cc1)NC(=O)C12CC3CC(CC(C3)C1)C2	670419690	IWCONFFUEOIDMY-UGFPPAMCSA-N	312.457	3.532	10	50	DHCA	
O=C1/C(=C/c2ccco2)SC(=S)N1c1ccc(F)cc1	1210348	NQKUDNSCMNWXLO-WQLSENKSSA-N	305.355	3.825	10	50	DHCA	
Nc1ccc2c(c1Oc1ccccc1)C(=O)c1ccccc1C2=O	4981629	UPZPSRMDKRWBBM-UHFFFAOYSA-N	315.328	3.837	10	50	DHCA	
CCCC(=O)N[C@H](c1ccccc1)c1ccc2cccnc2c1O	102550	RQALGBOYFSWXNZ-GOSISDBHSA-N	320.392	3.946	10	50	DHCA	
S=C(c1ccc(-c2cccc(Cl)c2)o1)N1CCOCC1	146924	FXOLHGDGFCUGFO-UHFFFAOYSA-N	307.802	3.608	10	50	DHCA	
O=C1C(=O)c2c(C(=O)c3ccccc3)coc2-c2ccccc21	2269677	WRIVUQGWNCNNGS-UHFFFAOYSA-N	302.285	3.557	10	50	DHCA	aggregator
CC[C@H](C)N1C(=O)/C(=C/c2ccccc2OC)SC1=S	1164488	LPDWCASXLOOXHP-AVMBBCFPSA-N	307.440	3.695	10	50	DHCA	
CCc1nnc(COc2ccc(N3CCCCC3)c(Cl)c2)o1	408521823	LQXHSAHBQOLPBV-UHFFFAOYSA-N	321.808	3.855	10	50	DHCA	
O=C1/C(=C\c2ccccc2F)SC(=S)N1Cc1ccco1	1068595	MHONNHMTGYCTLM-MDWZMJQESA-N	319.382	3.820	10	50	DHCA	
CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\c1ccc2c(c1)OCO2	5010064	AHNWAWVSPXBKTH-SXGWCWSVSA-N	320.348	3.530	10	50	DHCA	
O=C1/C(=C\c2ccncc2)SC(=S)N1c1ccccc1F	4844908	VKEJFWMIOPJSCQ-UKTHLTGXSA-N	316.382	3.627	10	50	DHCA	
COc1ccc(CNCc2cc3ccccc3[nH]2)cc1CN(C)C	952989218	QDTSMWJGMCKUPZ-UHFFFAOYSA-N	323.440	3.528	10	50	DHCA	
COc1ccc(N(C)C[C@@H](O)c2ccccc2Cl)c(OC)c1	132117243	LEUFEEGUGAQCNV-MRXNPFEDSA-N	321.804	3.527	10	50	DHCA	
CC[C@H]1CCCCN1Cc1cc2c(C)cc(=O)oc2c(C)c1O	2128458	ZHXMXULAXFVSAG-HNNXBMFYSA-N	315.413	3.880	10	50	DHCA	biogenic
CC(C)(C)c1ccc(C(=O)Nc2ccc(O)cc2C(=O)O)cc1	4725058	FIHCJLCJQXSLIR-UHFFFAOYSA-N	313.353	3.640	10	50	DHCA	
CC[C@H](CO)N(Cc1cccs1)Cc1cccc(C)c1O	63845593	ZIQLGJUYLQVMIN-OAHLLOKOSA-N	305.443	3.535	10	50	DHCA	
CCc1cc(=O)oc2cc(C)c(CN3CCC[C@H](C)C3)c(O)c12	5112351	FOOAKAQZEAOZQZ-LBPRGKRZSA-N	315.413	3.601	10	50	DHCA	
CCN(CC)c1ccc(CN[C@@H](C)[C@@H](O)c2ccccc2)cc1	4748214	JJKDTEZQUKMXFX-OXJNMPFZSA-N	312.457	3.745	10	50	DHCA	
CCc1ccc(/C=C2\SC(N3CCC[C@H](C)C3)=NC2=O)cc1	13547688	BFPUWIRMOCQLBL-RERGGYADSA-N	314.454	3.951	10	50	DHCA	
Cc1cc2oc(=O)cc(CN(C)Cc3ccccc3O)c2cc1C	109768981	NOOLGKNVWMIBAS-UHFFFAOYSA-N	323.392	3.747	10	50	DHCA	
COc1cccc(CN(C)Cc2csc(C(C)C)n2)c1O	65530049	INYOPVFIQDLHKS-UHFFFAOYSA-N	306.431	3.613	10	50	DHCA	
CN(C)c1cccc(NC(=O)c2cc(F)c(F)cc2Cl)c1	28942	VIYZQUHHXRJGED-UHFFFAOYSA-N	310.731	3.937	10	50	DHCA	
CCc1cc(=O)oc2cc(C)c(CN3CCC[C@@H](C)C3)c(O)c12	5112356	FOOAKAQZEAOZQZ-GFCCVEGCSA-N	315.413	3.601	10	50	DHCA	
COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccccn1)[C@H]1CC=C[C@@H]21	13471381	YHPMYMRNRYNJQI-IGCXYCKISA-N	323.352	3.825	10	50	DHCA	
Cn1c(/N=N/c2ccc(N3CCOCC3)cc2)nc2ccccc21	3876554	BVZGJVOERIEDEQ-QZQOTICOSA-N	321.384	3.825	10	50	DHCA	
CN(C)c1ccc(/C=C/CN2CCN(c3ccccc3)CC2)cc1	4980991	KLSGQDHQXVQBAT-VOTSOKGWSA-N	321.468	3.588	10	50	DHCA	
CC[C@H](NCCn1ccnc1)c1ccc(Cl)c(Cl)c1O	154892694	AGUHHQMYSUJGMU-LBPRGKRZSA-N	314.216	3.636	10	50	DHCA	
COc1ccc(OC)c(C2=C/C(=C/c3cccs3)C(=O)O2)c1	5526724	VZMWKPLBJMVUOR-FLIBITNWSA-N	314.362	3.747	10	50	DHCA	
CCCN(Cc1ccccc1OC)Cc1cccc(F)c1O	55414076	QRXIYCGHEIWFFR-UHFFFAOYSA-N	303.377	3.952	10	50	DHCA	
Cc1cc(=O)oc2cc(O)c(/N=N/c3ccc(C(=O)O)cc3)cc12	4837249	QREKKMSOVOUXRU-VHEBQXMUSA-N	324.292	3.921	10	50	DHCA	
Cc1ccsc1-c1nc(COc2cccnc2N)c(C)o1	67695800	FHIBQXSZQCRKJL-UHFFFAOYSA-N	301.371	3.576	10	50	DHCA	
O=C1/C(=C/c2ccco2)SC(=S)N1Nc1ccccc1	1192438	XEGLJGATOFUDDR-XFXZXTDPSA-N	302.380	3.508	10	50	DHCA	
COC(=O)c1cc(/N=N/c2ccc([N+](=O)[O-])cc2)ccc1O	71770629	BDZCZPIIKLJZSQ-FOCLMDBBSA-N	301.258	3.502	10	50	DHCA	
O=C1/C(=C/c2cccs2)SC(=S)N1c1ccc(O)cc1	1002955	LORXXJYPYYZHRJ-WQLSENKSSA-N	319.432	3.860	10	50	DHCA	
Oc1ccccc1CN1CCc2onc(-c3ccccc3F)c2C1	67673074	ZDFKWIXYSZLLLT-UHFFFAOYSA-N	324.355	3.745	10	50	DHCA	
O=C1c2ccccc2C(=O)C1c1cccc(Br)c1	101359805	UZJVFBZFVZBWCQ-UHFFFAOYSA-N	301.139	3.612	10	50	DHCA	
O=C(Nc1cccc(N2CCCC2)c1)c1c(F)cccc1F	4842484	TZUKNDZDEMUXND-UHFFFAOYSA-N	302.324	3.817	10	50	DHCA	
CCCCCc1nc(Cc2ccc(N)cc2)n(-c2ccncc2)n1	822858945	FOWZFBGMOGTAGV-UHFFFAOYSA-N	321.428	3.568	10	50	DHCA	
Cc1cccnc1Nc1nc(-c2sc(N)nc2C)cs1	612404	FMOWLTRNBVUOCT-UHFFFAOYSA-N	303.416	3.604	10	50	DHCA	
CCCCN1C(=O)/C(=C/c2ccccc2OC)SC1=S	1578240	JPQVBUKNGCNZHR-RAXLEYEMSA-N	307.440	3.697	10	50	DHCA	
Cc1cc(=O)oc2c(CN3CCCC[C@@H]3C)c(O)c(Cl)cc12	19791729	AQLWHGSBHINSIW-NSHDSACASA-N	321.804	3.835	10	50	DHCA	
O=C1N=C(Nc2cccnc2)S/C1=C/C=C/c1ccccc1	8766085	UIOSGLZBCQBGMK-JBZDNPHWSA-N	307.378	3.720	10	50	DHCA	
C[C@H](CC(C)(C)c1ccccc1)NC(=O)Cc1ccc(N)cc1	237601255	NQURXOOFLPDIMU-OAHLLOKOSA-N	310.441	3.684	10	50	DHCA	
Cc1ccccc1N1C(=O)/C(=C/c2ccncc2)SC1=S	1159534	BBCPLBKLSPPLDR-UVTDQMKNSA-N	312.419	3.796	10	50	DHCA	
Cc1ccc(C2=C/C(=C\c3ccc([N+](=O)[O-])o3)C(=O)O2)cc1C	4917885	RCBZOXUWMQBZKD-MDWZMJQESA-N	311.293	3.786	10	50	DHCA	
O=C1/C(=C\c2cccc(O)c2)SC(=S)N1c1ccccc1	15011567	ZFGGWTSPWIUVKH-GXDHUFHOSA-N	313.403	3.798	10	50	DHCA	
CCOc1ccc(Cl)cc1/C=C1/SC(=S)N(C)C1=O	2964336	LEMBPGBQONVZNB-YRNVUSSQSA-N	313.831	3.570	10	50	DHCA	
Cc1ccc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)o1	13482821	URBAPBDGZNYFGE-ZROIWOOFSA-N	315.419	3.989	10	50	DHCA	aggregator
Cc1cccc([C@@H]2CN(C)CCc3c2cc(O)c(O)c3Cl)c1	2511851	JXMYTVOBSFOHAF-HNNXBMFYSA-N	317.816	3.679	10	50	DHCA	biogenic,in-vitro
Cc1ccc2c(c1)CN(Cc1ccc(N(C)C)cc1)C[C@@H](C)O2	299765724	CFSJFTYRJKZPOO-MRXNPFEDSA-N	310.441	3.844	10	50	DHCA	
CC[C@H](N[C@@H](CO)c1ccc(Cl)cc1)c1ccccc1O	225406300	OUERVNOWRXWZAM-HOTGVXAUSA-N	305.805	3.820	10	50	DHCA	
Cc1cncc(NCCc2c(C)n3c4c(cccc24)CCC3)n1	1529098598	JKMIPNHVRKLKGT-UHFFFAOYSA-N	306.413	3.649	10	50	DHCA	
CC[C@@H](CO)N(Cc1ccsc1)Cc1cccc(C)c1O	55131955	DBNQVMSTHCGULK-INIZCTEOSA-N	305.443	3.535	10	50	DHCA	
O=C(/C=C/c1ccccc1[N+](=O)[O-])N1CCCc2ccccc21	466640	RVFQIVIOUVIYMF-VAWYXSNFSA-N	308.337	3.587	10	50	DHCA	
O=C1c2ccccc2C(=O)C1c1ccc([N+](=O)[O-])c2ccccc12	100701946	BIRUWKXQUZELRG-UHFFFAOYSA-N	317.300	3.911	10	50	DHCA	
COc1ccccc1[C@H](NC(C)=O)c1c(O)ccc2ccccc12	245346	ZYHJJJSGBCPPRP-FQEVSTJZSA-N	321.376	3.780	10	50	DHCA	
CC1=NN(c2cccc(F)c2)C(=O)/C1=C\c1ccc(N(C)C)cc1	12412738	BWLKBNPCIDJFBF-WQRHYEAKSA-N	323.371	3.698	10	50	DHCA	
CC(C)(c1ccccc1)c1ccc(O)c(CN2CCOCC2)c1	19313383	XEJNMJLBMKSCBE-UHFFFAOYSA-N	311.425	3.550	10	50	DHCA	
CCN(CC)c1ccc(CN[C@H](C)[C@H](O)c2ccccc2)cc1	4748211	JJKDTEZQUKMXFX-UZLBHIALSA-N	312.457	3.745	10	50	DHCA	
Nc1c(C(=O)O)sc2nc(-c3ccc(Cl)cc3)ccc12	8419259	XDUJKQQRZJOONS-UHFFFAOYSA-N	304.758	3.897	10	50	DHCA	
Cc1cc(CN2CCOCC2)c(O)c(C2(C)CCCCC2)c1	19856804	ICNFHQZEUSSPJI-UHFFFAOYSA-N	303.446	3.755	10	50	DHCA	
CC(C)C(=O)N[C@H](c1ccccc1)c1ccc2cccnc2c1O	223200	KIFNEQMOESZSQX-QGZVFWFLSA-N	320.392	3.802	10	50	DHCA	
O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3)c-2cc1O	3860685	YDCFOUBAMGLLKA-UHFFFAOYSA-N	320.300	3.682	10	50	DHCA	biogenic,in-vitro
COc1ccc(/C=C2\C(=O)N(c3cccc(F)c3)N=C2C)cc1	13476933	CJMQFPMTAZQACG-YVLHZVERSA-N	310.328	3.640	10	50	DHCA	
Nc1ccc(CC(=O)N(Cc2ccccc2F)C2CCC2)cc1	170677994	KHYHDGFUSLIARD-UHFFFAOYSA-N	312.388	3.532	10	50	DHCA	
Cc1c(C(=O)N(C)Cc2cscn2)n(C)c2c(C)cccc12	426477320	CGEQCBUOUWFCMZ-UHFFFAOYSA-N	313.426	3.524	10	50	DHCA	
CC1CCN(c2cccc3c2C(=O)c2ccccc2C3=O)CC1	4117127	AUNZUUOAOBPLBC-UHFFFAOYSA-N	305.377	3.698	10	50	DHCA	
Oc1ccc2c(oc3c(-c4ccccc4)c4cn[nH]c4nc32)c1O	218182030	IIEWVMUWRXWROG-UHFFFAOYSA-N	317.304	3.936	10	50	DHCA	
CC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccc(N(C)C)cc1	444419	BALKFVWBSIMJDX-MRXNPFEDSA-N	313.426	3.512	10	50	DHCA	
O=C1/C(=C/c2ccccc2O)SC(=S)N1C1CCCCC1	13602677	QZKSQHSCHCHIIC-UVTDQMKNSA-N	319.451	3.926	10	50	DHCA	
O=C1c2ccccc2N[C@H](c2ccccc2O)N1Cc1ccco1	53757	NFXIBJVSCBTWDW-SFHVURJKSA-N	320.348	3.752	10	50	DHCA	
Oc1ccccc1C1=NN[C@@H](c2ccc(Br)cc2)C1	120720	ARSOKDMOVPQBQS-CYBMUJFWSA-N	317.186	3.593	10	50	DHCA	
CC[C@@H]1CCCCN1Cc1c(O)ccc2c(C)cc(=O)oc12	140938	AWCCWCDWIYNGFG-CYBMUJFWSA-N	301.386	3.572	10	50	DHCA	biogenic
Oc1ccc(Br)cc1C1=NN[C@@H](c2cccs2)C1	462364	RBIYBGALLOZRRN-LLVKDONJSA-N	323.215	3.655	10	50	DHCA	biogenic
COc1ccc(N(C)C[C@H](O)c2ccccc2Cl)c(OC)c1	132117042	LEUFEEGUGAQCNV-INIZCTEOSA-N	321.804	3.527	10	50	DHCA	
COc1cc(OC)c(NCc2cccc(OC)c2O)cc1Cl	397779	PJUYPZDOPAOSGQ-UHFFFAOYSA-N	323.776	3.684	10	50	DHCA	
COc1ccc(N2CCN(c3nc(C)cs3)CC2(C)C)cc1	77287712	LKDQMBSULNEEQS-UHFFFAOYSA-N	317.458	3.565	10	50	DHCA	
Cc1ccc(C2=C/C(=C/c3ccccc3[N+](=O)[O-])C(=O)O2)cc1	432758	UDGLYQDDVDDPMB-GDNBJRDFSA-N	307.305	3.885	10	50	DHCA	
CN(C)c1ccc(CNc2ccc(Br)cn2)cc1	20058899	MQQBIEITGUCOKD-UHFFFAOYSA-N	306.207	3.522	10	50	DHCA	
CC(=O)N(/C=C1/SC=CC1=S)/C=C1/SC=CC1=S	100287547	QOVKIOWHOAIPOO-GNXRPPCSSA-N	311.478	3.779	10	50	DHCA	
COc1ccc(C2=C/C(=C\c3ccccc3[N+](=O)[O-])C(=O)O2)cc1	5073017	GDXKSZFFEWOAOF-GXDHUFHOSA-N	323.304	3.585	10	50	DHCA	
Oc1ccccc1CN1CCC[C@H](Nc2cccc(F)c2)C1	15073194	PGLFJMMAGOSMBA-KRWDZBQOSA-N	300.377	3.608	10	50	DHCA	
CN(C)c1ccc(C=Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	1857777546	FUQVXPNRYJFXSG-UHFFFAOYSA-N	313.313	3.739	10	50	DHCA	
CCOc1ccc(N/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1	100496633	LVEWYBOBHFOMMV-QGOAFFKASA-N	321.380	3.804	10	50	DHCA	
COc1ccc(-n2c(C)cc3c2CC(C)(C)CC3=O)cc1OC	2512813	ZGNPBZFPYVFIAY-UHFFFAOYSA-N	313.397	3.958	10	50	DHCA	
CCCn1c(NCc2cccc(OC)c2O)nc2ccccc21	285514	PIPSFOMKWXEBPD-UHFFFAOYSA-N	311.385	3.773	10	50	DHCA	
CC[C@H](N[C@H](C)c1ccc(-n2ccnn2)cc1)c1ccccc1O	156938420	SXUGFGXPJAKYOX-KDOFPFPSSA-N	322.412	3.775	10	50	DHCA	
COc1ccc(/C=C2\C=C(c3ccccc3)OC2=O)cc1[N+](=O)[O-]	465673	VCKJFVPGHNKYJZ-NTEUORMPSA-N	323.304	3.585	10	50	DHCA	
Cc1nc(N)sc1-c1csc(NCCc2ccccc2)n1	813420	HBXVFAQBZKAENO-UHFFFAOYSA-N	316.455	3.812	10	50	DHCA	
Cc1cccc(N2C(=O)N=C(O)/C(=C\C=C\c3ccco3)C2=O)c1	86618	CPAPPXTVTMIKNM-UVDQGBRZSA-N	322.320	3.651	10	50	DHCA	
C[C@H](NC1CCN(c2ccc3c(c2)CCC3)CC1)c1cccnc1	1506415088	KEHSVMMXZWRALK-INIZCTEOSA-N	321.468	3.890	10	50	DHCA	
O=S(=O)(O)c1ccc(/N=N/c2ccnc3ccccc23)cc1	4366891	HTVVKZNGOGTJES-ISLYRVAYSA-N	313.338	3.897	10	50	DHCA	
CCN1C(=O)/C(=C\C=C\C=C\Nc2ccccc2)SC1=S	12411872	BEFUNHRGCPLBTD-YUDFWGSBSA-N	316.451	3.933	10	50	DHCA	
CCc1ccc(/C=C2\SC(N3CCCCC3)=NC2=O)cc1	13547663	OORVNPYPFYHUFR-QINSGFPZSA-N	300.427	3.705	10	50	DHCA	
Cc1ccccc1-c1c(C)oc2c(CN(C)C)c(O)ccc2c1=O	19800589	LDMJMINEKCWUMX-UHFFFAOYSA-N	323.392	3.844	10	50	DHCA	biogenic
Oc1ccc(-c2ccccn2)cc1CNCc1cccc(F)c1	12245302	SMUZTXIINCBYKU-UHFFFAOYSA-N	308.356	3.883	10	50	DHCA	
Cc1cc(O)c(C(C)C)cc1NS(=O)(=O)c1ccccc1	193465	LWRQPXNDCLGMNQ-UHFFFAOYSA-N	305.399	3.625	10	50	DHCA	
Cc1cc(/C=C2/SC(=O)NC2=O)c(C)n1-c1ccc(F)cc1	1092449	ONVLDJVHCFBWJQ-RIYZIHGNSA-N	316.357	3.557	10	50	DHCA	
Oc1ccc(-c2csc(COCc3ccccc3)n2)cc1O	113306553	RIVYUKFXWPKSAR-UHFFFAOYSA-N	313.378	3.938	10	50	DHCA	
C[C@]12C(=O)C(=O)[C@]3(C)[C@H]4[C@H]5CCC[C@H]5[C@H]1[C@@H]4[C@@H]1[C@@H]2[C@H]2CCC[C@@H]2[C@H]13	257346583	UVLJRCWQJOYTNR-WDVVPLGGSA-N	324.464	3.735	10	50	DHCA	
O=C1/C(=C/c2cccnc2)SC(=S)N1c1cccc(F)c1	971681	HHPVJLOETLPSDL-QPEQYQDCSA-N	316.382	3.627	10	50	DHCA	
CC[C@H](C)N1C(=O)/C(=C/c2ccc(N(C)C)cc2)SC1=S	1164429	PNPLYOSYBYHQLG-HKLRHMNMSA-N	320.483	3.752	10	50	DHCA	
Cn1c2ccccc2c2ccc(CC(=S)N3CCOCC3)cc21	2835667	PCGCKGNJPZWAHS-UHFFFAOYSA-N	324.449	3.534	10	50	DHCA	
CCN(CC)c1ccc(CN2CCN(c3ccccc3)CC2)cc1	55292145	CQGIJCSGLIRNSG-UHFFFAOYSA-N	323.484	3.855	10	50	DHCA	
O=C1N=C(N2CCCCCC2)S/C1=C\c1ccc(F)cc1	13547476	UDZVPYBWOLYMKX-KAMYIIQDSA-N	304.390	3.672	10	50	DHCA	
Cc1cccc(-n2c(C)cc(/C=C3/SC(=O)NC3=O)c2C)c1	1211183	JBNMIQMGZMHTHX-OQLLNIDSSA-N	312.394	3.726	10	50	DHCA	
Cc1ccc(N2C(=O)/C(=C/c3ccncc3)SC2=S)cc1	1160447	ZJZXOZHZPFLLIO-UVTDQMKNSA-N	312.419	3.796	10	50	DHCA	
O=C1OC(c2ccc(F)cc2)=C/C1=C\c1cccc([N+](=O)[O-])c1	463674	OAFGTATZCWSGCQ-MDWZMJQESA-N	311.268	3.715	10	50	DHCA	
O=C1/C(=C/C=C/c2ccco2)SC(=S)N1Cc1ccco1	1147441	GMDWICZEBUVQOV-LJFOGHRTSA-N	317.391	3.830	10	50	DHCA	
O=C(NCc1cccc(Cl)c1O)Nc1cccc(C2CC2)n1	931550872	DXWJNTKBUZGTLR-UHFFFAOYSA-N	317.776	3.640	10	50	DHCA	
CCCCC1(C)OC(=O)C(=Cc2c[nH]c3ccccc23)C(=O)O1	2453411	HJWUIOACGTYYDR-UHFFFAOYSA-N	313.353	3.558	10	50	DHCA	
COc1ccc(-n2c(C)cc(C(=O)N3CCC3(C)C)c2C)cc1	740727515	RNQQCRRHRKIVJP-UHFFFAOYSA-N	312.413	3.727	10	50	DHCA	
CCC[C@@H]1Nc2c(C(=O)O)ccc([N+](=O)[O-])c2[C@@H]2C=CC[C@@H]12	13634805	JXPZHPSWQBGGPV-FOGDFJRCSA-N	302.330	3.547	10	50	DHCA	
CCOc1cccc(CN2CCCC[C@H]2c2cccnc2)c1O	22023260	YDARNGLHRHXDFI-KRWDZBQOSA-N	312.413	3.913	10	50	DHCA	
S=C(c1ccc(-c2ccccc2Cl)o1)N1CCOCC1	146926	AHPKREHUENESSS-UHFFFAOYSA-N	307.802	3.608	10	50	DHCA	aggregator
CC[C@@H](C)N1C(=O)/C(=C/c2cccc(OC)c2)SC1=S	1103658	FIOMXWIYMSGION-PEHNMLCRSA-N	307.440	3.695	10	50	DHCA	
Cc1ccc2c(c1)CN(Cc1ccc(N(C)C)cc1)C[C@H](C)O2	299765722	CFSJFTYRJKZPOO-INIZCTEOSA-N	310.441	3.844	10	50	DHCA	
CC1=NN(c2ccc(F)cc2)C(=O)/C1=C\Nc1ccccc1C	6860978	URKKLGJHTZHYJR-WJDWOHSUSA-N	309.344	3.853	10	50	DHCA	
COc1ccc(C2=C/C(=C/c3cccs3)C(=O)O2)c(OC)c1	200011	QRKCSWHXGCLPAT-FLIBITNWSA-N	314.362	3.747	10	50	DHCA	
CC[C@@H](C)N1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)SC1=S	1164480	ZBJRVXLZGOBITG-ZPBHHCQCSA-N	322.411	3.595	10	50	DHCA	
Cc1ccc([C@@H](O)C#CC(O)(c2ccccc2)c2ccccc2)o1	58341	GCUGOKRWLBHMLQ-IBGZPJMESA-N	318.372	3.561	10	50	DHCA	
CC[C@H](C)N1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])SC1=S	1164414	GTWANCYHYOVYCV-RILYUOAZSA-N	322.411	3.595	10	50	DHCA	
CC[C@H](C)N1C(=O)/C(=C/c2cccc(OC)c2)SC1=S	1103660	FIOMXWIYMSGION-AVMBBCFPSA-N	307.440	3.695	10	50	DHCA	
COc1cc(/C=C2\C=C(c3ccc(C)c(C)c3)OC2=O)ccc1O	16266233	HIBQVUDOMZGLGF-CXUHLZMHSA-N	322.360	3.999	10	50	DHCA	
CN(Cc1cc([N+](=O)[O-])c2cccnc2c1O)C1CCCCC1	4706758	CRMZIAJNEPXBMS-UHFFFAOYSA-N	315.373	3.613	10	50	DHCA	
CCC(=O)N1N=C(c2cccs2)C[C@@H]1c1ccccc1O	4858414	BJJDFFCVDXCRRC-CYBMUJFWSA-N	300.383	3.541	10	50	DHCA	
CCN1C(=O)/C(=C\c2ccc(C(F)(F)F)cc2)SC1=S	5017574	BFNNCOLSVSYEHB-JXMROGBWSA-N	317.357	3.927	10	50	DHCA	
CN1c2ccccc2N(C)C1c1cc(Br)ccc1O	391750	ZTLVWFYUHOXGSG-UHFFFAOYSA-N	319.202	3.740	10	50	DHCA	
COc1ccc(N2C(=O)/C(=C\c3ccco3)SC2=S)cc1	4614299	VVMNXOBYGWFEHH-UKTHLTGXSA-N	317.391	3.694	10	50	DHCA	
CCN(CC)c1ccc(CNc2cncc(N(C)C)c2)cc1F	1308487662	XYGHFGCTVAQIRL-UHFFFAOYSA-N	316.424	3.745	10	50	DHCA	
COc1ccc([N+](=O)[O-])c2c1N[C@H](c1ccncc1)[C@@H]1CC=C[C@@H]21	12630616	MHUKBXYJDIIFCE-PBFPGSCMSA-N	323.352	3.825	10	50	DHCA	
COc1cccc(CN(C)Cc2[nH]c3ccccc3c2C)c1O	67740812	XAHCTJQBQFFGPA-UHFFFAOYSA-N	310.397	3.823	10	50	DHCA	
C[C@H](Cc1ccc(N)cc1)NC(=O)C12CC3CC(CC(C3)C1)C2	670419689	IWCONFFUEOIDMY-SFAMEIPESA-N	312.457	3.532	10	50	DHCA	
C[C@H](Cc1c[nH]c2ccccc12)NCc1ccc(N(C)C)cc1	188548	XKMJVNAGFRHSFM-OAHLLOKOSA-N	307.441	3.955	10	50	DHCA	
Cc1ccc(C2=NC(=O)/C(=C/c3ccc4c(c3)OCO4)S2)cc1	359268	IPQDCCUXKHSTLG-SXGWCWSVSA-N	323.373	3.785	10	50	DHCA	
CC(C)Cc1cc(C(F)(F)F)c2c(N)c(C(=O)O)sc2n1	67603713	FDZGPHQUXZCWBS-UHFFFAOYSA-N	318.320	3.794	10	50	DHCA	
S=C(NCc1ccccn1)Nc1ccc(Cl)c(Cl)c1	459162	YTYGLKQMJWZCDC-UHFFFAOYSA-N	312.225	3.875	10	50	DHCA	
O=C1/C(=C/c2cccs2)SC(=S)N1Nc1ccccc1	1187415	KRPJKEMQZBSTEM-XFXZXTDPSA-N	318.448	3.976	10	50	DHCA	
Cn1c(/C=C/c2c[nH]c3ccccc23)nc2ccccc2c1=O	3901123	ZHIDKAJXDWMSEO-ZHACJKMWSA-N	301.349	3.585	10	50	DHCA	
O=C(O)CCc1ccc(-c2cccs2)n1Cc1ccco1	470992	UDMQNQFATPBFQS-UHFFFAOYSA-N	301.367	3.875	10	50	DHCA	
Cn1cnc2cc(NCc3ccc(Br)cc3)ccc21	103895	PHLQCNNYBOPXQJ-UHFFFAOYSA-N	316.202	3.948	10	50	DHCA	
CCCC(=O)N[C@@H](c1ccccc1)c1ccc2cccnc2c1O	102545	RQALGBOYFSWXNZ-SFHVURJKSA-N	320.392	3.946	10	50	DHCA	
Oc1ccccc1CN1CCC[C@@H](Nc2ccc(F)cc2)C1	11953657	URSNWQZPMBVHGJ-QGZVFWFLSA-N	300.377	3.608	10	50	DHCA	
Oc1c(Cl)cc(Cl)cc1CNc1cccc2n[nH]nc12	19874815	XJDAMRMBKRZMNY-UHFFFAOYSA-N	309.156	3.582	10	50	DHCA	
Cc1ccc(C(=O)c2coc3c2C(=O)c2ccccc2C3=O)cc1	448025	XRLSMCGSNOPITN-UHFFFAOYSA-N	316.312	3.594	10	50	DHCA	
O=C(O)C(c1ccccc1)(c1ccccc1)c1ccc(O)c(O)c1	1848444013	CFGVUEYDGCDQEH-UHFFFAOYSA-N	320.344	3.517	10	50	DHCA	
CC1=NN(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(N(C)C)cc1	71282	BIRNYNDGPHXWQJ-PDGQHHTCSA-N	323.371	3.698	10	50	DHCA	
CCCCC(=O)Nc1ccc(C2C(=O)c3ccccc3C2=O)cc1	100653319	NPVPUSCXBLTSKA-UHFFFAOYSA-N	321.376	3.978	10	50	DHCA	
CCN(CC)c1ccc(CN[C@@H](C)[C@H](O)c2ccccc2)cc1	4643037	JJKDTEZQUKMXFX-JXFKEZNVSA-N	312.457	3.745	10	50	DHCA	
Nc1cccc2c1C(=O)c1cccc(Oc3ccccc3)c1C2=O	4981563	LHLWVYVHHXAENW-UHFFFAOYSA-N	315.328	3.837	10	50	DHCA	
C[C@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1	56474	HCZKYJDFEPMADG-VXGBXAGGSA-N	302.370	3.566	10	50	DHCA	biogenic,in-man
Nc1[nH]nc(-c2ccccc2)c1/N=N/c1cccc([N+](=O)[O-])c1	4086010	PVTLYMCASMCALV-HTXNQAPBSA-N	308.301	3.983	10	50	DHCA	
Oc1ccccc1C1=NN[C@H](c2ccc(Br)cc2)C1	120725	ARSOKDMOVPQBQS-ZDUSSCGKSA-N	317.186	3.593	10	50	DHCA	
CCN1C(=O)/C(=C\c2c(F)cccc2Cl)SC1=S	5524382	MJWAXXMZDSKUKM-UXBLZVDNSA-N	301.795	3.700	10	50	DHCA	
CC[C@@H](NCCn1ccnc1)c1ccc(Cl)c(Cl)c1O	154892809	AGUHHQMYSUJGMU-GFCCVEGCSA-N	314.216	3.636	10	50	DHCA	
O=C1NC(=S)S/C1=C/c1ccc(Sc2ccccc2)o1	1211109	AASWXPRVGVNXSN-DHZHZOJOSA-N	319.432	3.920	10	50	DHCA	
COc1cc(/C=C2/C=C(c3ccc(C)cc3)OC2=O)ccc1O	432764	GIEVMQKNZSOHBD-DHDCSXOGSA-N	308.333	3.691	10	50	DHCA	
COc1cccc(N2C(=O)/C(=C/c3ccco3)SC2=S)c1	1806699	IUQISHLDBFYIFF-LCYFTJDESA-N	317.391	3.694	10	50	DHCA	
COc1ccc(OC)c(-c2ccc(O)c(CN(C)C(C)C)c2)c1	14879422	KFFMZMSACGJXLQ-UHFFFAOYSA-N	315.413	3.917	10	50	DHCA	
CCN(CCO)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1	18156530	FOQABOMYTOFLPZ-ISLYRVAYSA-N	314.345	3.829	10	50	DHCA	in-vitro
CN(Cc1cccc2ccccc12)C(=O)Cc1ccc(N)cc1	225447285	KVBMSAZVFVEOSY-UHFFFAOYSA-N	304.393	3.623	10	50	DHCA	
Cn1cc(-c2ccc(CNc3ccc4c(c3)ncn4C)cc2)cn1	1116887697	WFIDLQYGSLINKD-UHFFFAOYSA-N	317.396	3.586	10	50	DHCA	
CC[C@@H](CO)N(Cc1cccs1)Cc1cccc(C)c1O	63845591	ZIQLGJUYLQVMIN-HNNXBMFYSA-N	305.443	3.535	10	50	DHCA	
CC1(C)OC(=O)C(=CN(c2ccccc2)c2ccccc2)C(=O)O1	2561567	XDSAUIOBKGRDOX-UHFFFAOYSA-N	323.348	3.545	10	50	DHCA	
CN1CCC/C1=C\C=C1\SC(=S)N(c2ccccc2)C1=O	5660029	LJMHBXWVMRGNDI-USTLKGCXSA-N	316.451	3.545	10	50	DHCA	
O=C1N=C(N2CCCCC2)S/C1=C/c1ccc(Cl)cc1	39151	JREKHXBULNREND-JLHYYAGUSA-N	306.818	3.796	10	50	DHCA	
Oc1ccc(Br)cc1CNc1cccc2cn[nH]c12	4629481	RAFTWRCBDZRFGE-UHFFFAOYSA-N	318.174	3.643	10	50	DHCA	
CSc1ccc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)cc1	451055	DMYYDOIVAANZLJ-UHFFFAOYSA-N	320.410	3.654	10	50	DHCA	
CC1(C)OC(=O)C(=CSc2ccc(C(C)(C)C)cc2)C(=O)O1	1404304	RTYOVRXGHCYYCG-UHFFFAOYSA-N	320.410	3.796	10	50	DHCA	
COc1ccc(CN2CC=C(c3ccc(F)cc3)CC2)c(O)c1	757225	KPRFCHHQEVLEKF-UHFFFAOYSA-N	313.372	3.829	10	50	DHCA	
COc1cccc(CNc2ccc(Cl)c([N+](=O)[O-])c2)c1O	2156178	AFZZZNOWXDTHIA-UHFFFAOYSA-N	308.721	3.575	10	50	DHCA	
Cc1cnc([C@H](C)NC2CCN(c3ccc4c(c3)CCC4)CC2)[nH]1	1506396682	JMERMOGFMDCNKV-HNNXBMFYSA-N	324.472	3.526	10	50	DHCA	
C/C(=C1/SC(N2CCCC2)=NC1=O)c1ccc(Cl)cc1	88774	FCUUFRISXNZZHI-RAXLEYEMSA-N	306.818	3.796	10	50	DHCA	
Cc1ccc(/C=C2\SC(=S)N(Nc3ccccc3)C2=O)o1	13774351	XQUBPUKLKPDYGU-LCYFTJDESA-N	316.407	3.816	10	50	DHCA	
CC[C@H](N[C@@H](C)c1ccc(-n2ccnn2)cc1)c1ccccc1O	156938126	SXUGFGXPJAKYOX-KSSFIOAISA-N	322.412	3.775	10	50	DHCA	
COc1ccc(OC)c(/C=C2/C=C(c3ccccc3)OC2=O)c1	22023083	FXVFMUTWBISRFZ-GDNBJRDFSA-N	308.333	3.685	10	50	DHCA	
CCCc1cc(=O)oc2c(C)c(O)c(CN3CCCCC3)cc12	5046936	RIHIRGREKWFSBY-UHFFFAOYSA-N	315.413	3.745	10	50	DHCA	
CCCC1CCC(N(C)C(=O)NCCc2ccc(N)cc2)CC1	841957745	CYNUTSHJLCGDHJ-UHFFFAOYSA-N	317.477	3.812	10	50	DHCA	
COc1ccc(/C=C2/C=C(c3ccc(C)cc3)OC2=O)cc1OC	208462	WGVFXKWTJPABSP-YBEGLDIGSA-N	322.360	3.994	10	50	DHCA	
CN(C)c1ccc(C(c2ccc(N(C)C)cc2)C(C)(C)O)cc1	71769920	QSVMTPNIEBOBGZ-UHFFFAOYSA-N	312.457	3.721	10	50	DHCA	
CC(=O)Oc1ccccc1/C=C1\C=C(c2ccc(C)cc2)OC1=O	12363793	DCOCMWMEFSFKSH-GZTJUZNOSA-N	320.344	3.902	10	50	DHCA	
CCCCn1c(CCC(=O)O)ccc1-c1ccc(OC)cc1	2837044	RMEZDRSODGDHDM-UHFFFAOYSA-N	301.386	3.981	10	50	DHCA	
CC[C@@H](NCc1ccnn1C)c1ccc(Cl)c(Cl)c1O	155097532	XZDOOAMIHMEQEM-GFCCVEGCSA-N	314.216	3.673	10	50	DHCA	
Cc1nn(-c2ccccc2)cc1CN[C@@H](C)c1ccccc1O	183723525	VPOKUCXQRWWNIO-HNNXBMFYSA-N	307.397	3.737	10	50	DHCA	
Cc1ccccc1[C@@H]1C[C@H](C)N(C(=O)Cc2ccc(N)cc2)C1	159881717	WOBYVDBFWKDIRQ-DOTOQJQBSA-N	308.425	3.524	10	50	DHCA	
COc1ccccc1/N=N/[C@@H]1C(=O)N(c2ccccc2)N=C1C	102268865	UXNFQAZIRFBOKO-RUNIHZNKSA-N	308.341	3.570	10	50	DHCA	
CN(C)Cc1c(O)ccc2c(Cc3ccc(Cl)cc3)noc12	23127138	KIXCVUBYJLTICZ-UHFFFAOYSA-N	316.788	3.839	10	50	DHCA	biogenic
Cc1ccc(O)c(CN(C)Cc2cc(-c3ccccc3)no2)c1	65525575	YAYJUTKXHQISPZ-UHFFFAOYSA-N	308.381	3.988	10	50	DHCA	
CCCCC1=NN2C(=N)/C(=C/c3cccs3)C(=O)N=C2S1	4725389	UGOWYQFFVVCTAG-QHDOCQFZSA-N	318.427	3.557	10	50	DHCA	
CC(=O)Oc1ccc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)cc1	4738978	DBOAGVLHMOFXAM-GZTJUZNOSA-N	320.344	3.902	10	50	DHCA	
CCN(CC)C/C=C/c1c(F)c(F)c(N(C)C)c(F)c1F	5065639	UTLRLYMNIMVTTR-BQYQJAHWSA-N	304.331	3.664	10	50	DHCA	
COc1ccc(/C=C2\SC(=S)N(CC(C)C)C2=O)cc1C	15011123	FOTAJGKBPDQOEC-ZSOIEALJSA-N	321.467	3.861	10	50	DHCA	
COc1ccc(N2CCN(Cc3ccc(Cl)cc3)CC2)cc1	55543049	LDFDADHJDLSZHP-UHFFFAOYSA-N	316.832	3.671	10	50	DHCA	
Cc1ccc(O)c(CN(C)Cc2c[nH]nc2-c2ccccc2)c1	67675833	LGLZIMIORIHHRS-UHFFFAOYSA-N	307.397	3.723	10	50	DHCA	
Cc1cc(F)ccc1-c1ccc(/C=C2\SC(=S)NC2=O)o1	1875390137	RDCWWVZAKBFWGS-QPEQYQDCSA-N	319.382	3.883	10	50	DHCA	
O=C1N=C(O)/C(=C\c2c3ccccc3cc3ccccc23)C(=O)N1	3086182	DOUGKDZIBIQOQP-UHFFFAOYSA-N	316.316	3.583	10	50	DHCA	
Cc1cccc(C(C)C)c1NC(=O)NCc1cccc(O)c1O	1615614235	OIGMYNMPXFAVAQ-UHFFFAOYSA-N	314.385	3.851	10	50	DHCA	
CC[C@H](NCc1ccc2c(c1)OCCCO2)c1ccccc1O	155597122	NZNNNKPZGJUPDM-INIZCTEOSA-N	313.397	3.794	10	50	DHCA	
CCOC(=O)c1c(C)oc2ccc(O)c(CN3CCCCC3)c12	408758	YDRLFNJHOBZESQ-UHFFFAOYSA-N	317.385	3.609	10	50	DHCA	
C1=Nc2ccccc2-c2nnc(SCc3ccccc3)nc2O1	471348	XVHCTDBEPGSYFT-UHFFFAOYSA-N	320.377	3.883	10	50	DHCA	
Cc1cc(=O)oc2c(CN(CC(C)C)CC(C)C)c(O)ccc12	140908	NYWKKCSHKDEUOA-UHFFFAOYSA-N	317.429	3.921	10	50	DHCA	aggregator,biogenic
COc1ccc(/C=C2\C(=O)N(c3ccc(F)cc3)N=C2C)cc1	15724594	FMONEXFWXGKOQU-BOPFTXTBSA-N	310.328	3.640	10	50	DHCA	
Cc1cccc(NC2=NC(=O)/C(=C/c3cccc(O)c3)S2)c1	442979	YLORRPPQCQUEQV-GDNBJRDFSA-N	310.378	3.783	10	50	DHCA	
Cc1ccc(-c2nc(COc3cccnc3N)c(C)o2)s1	67756430	IHOGSYCJKZOTPO-UHFFFAOYSA-N	301.371	3.576	10	50	DHCA	
COc1ccccc1N1C(=O)/C(=C/c2ccco2)SC1=S	1136316	HUZGINKNISFYFR-LCYFTJDESA-N	317.391	3.694	10	50	DHCA	
CCN(CC)Cc1cc2c(oc(=O)c3ccccc32)c(C)c1O	5047126	VTALRBKAKGIDJZ-UHFFFAOYSA-N	311.381	3.802	10	50	DHCA	
CCN1C(=O)/C(=C/C2=Cc3ccccc3O[C@H]2C)SC1=S	1244463	AAPHNFJLVIIBFG-ADVUTCEVSA-N	317.435	3.615	10	50	DHCA	
Cc1ccc(S(=O)(=O)Nc2ccc(O)c(C(C)(C)C)c2)cc1	307686	IMWDTDRVHSQDFT-UHFFFAOYSA-N	319.426	3.799	10	50	DHCA	
COc1ccc(/C=C2/SC(=S)N(C)C2=O)c2ccccc12	15011604	XGQUQIBGTOXAPY-NTEUORMPSA-N	315.419	3.679	10	50	DHCA	
O=C1c2cccc(Cl)c2C(=O)c2c1cccc2N1CCCC1	4819213	JFPWYVHKHZHCEB-UHFFFAOYSA-N	311.768	3.716	10	50	DHCA	
Cc1ccc(/C=C2\SC(N3CCC(C)CC3)=NC2=O)cc1	63950	SJICARKOCANLBV-PTNGSMBKSA-N	300.427	3.697	10	50	DHCA	
CCOC(=O)c1sc2nc3c(cc2c1N)CC(C)(C)CC3	337242	SEXQLMSUIXXMAN-UHFFFAOYSA-N	304.415	3.570	10	50	DHCA	
O=C1/C(=C\c2cccc(O)c2)SC(=S)N1C1CCCCC1	1176538	KFLMWXXXDWJDCL-GXDHUFHOSA-N	319.451	3.926	10	50	DHCA	
COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccccn1)[C@@H]1CC=C[C@@H]21	13471384	YHPMYMRNRYNJQI-XNJGSVPQSA-N	323.352	3.825	10	50	DHCA	
CC[C@@H]1CCCCN1Cc1cc2c(C)cc(=O)oc2c(C)c1O	2128459	ZHXMXULAXFVSAG-OAHLLOKOSA-N	315.413	3.880	10	50	DHCA	biogenic
Cc1ccc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)o1	13785058	FMTPBROQWDSGOJ-GHXNOFRVSA-N	305.380	3.582	10	50	DHCA	
COc1ccc(/N=N/[C@H]2C(=O)N(c3ccccc3)N=C2C)cc1	100057346	VMIFGCLMTUIMRX-VRTBNJGNSA-N	308.341	3.570	10	50	DHCA	
O=C1/C(=C/c2ccco2)SC(=S)N1CCc1ccccc1	975041	DLRYUMXVTABEIG-KAMYIIQDSA-N	315.419	3.724	10	50	DHCA	
CCN1C(=O)/C(=C\C=C\c2ccc(N(C)C)cc2)SC1=S	5129579	QWWTZEHAEDIEHA-AVJLEEFCSA-N	318.467	3.530	10	50	DHCA	
O=C(NCc1ccc(N2CCCCC2)cc1)Nc1ccccc1	10113069	URMLJJCWLVEMMG-UHFFFAOYSA-N	309.413	3.999	10	50	DHCA	
O=C(Cc1ccccc1)NCc1ccc(N2CCCCC2)cc1	13669102	AQBCXHJJFIZBND-UHFFFAOYSA-N	308.425	3.536	10	50	DHCA	
C[C@H](Nc1nccc(CCC(F)(F)F)n1)c1ccccc1O	71751779	QMLSHLGAVABYCT-JTQLQIEISA-N	311.307	3.850	10	50	DHCA	
CCOc1ccc(C(=O)NCc2ccc(N3CCCC3)cc2)cc1	65363199	PEGZFTNGDAEXTD-UHFFFAOYSA-N	324.424	3.616	10	50	DHCA	
O=C1/C(=C\c2ccccc2)SC(=S)N1Cc1ccco1	1450926	NYIMBDFFFNLOJU-UKTHLTGXSA-N	301.392	3.681	10	50	DHCA	
Oc1ccccc1C1=NN[C@]2(C[C@H]3C[C@H]2[C@H]2CCC[C@H]23)S1	245325998	INHLHMFJYFWYSA-CSLDNUOZSA-N	300.427	3.543	10	50	DHCA	
COc1ccc([C@@H]2CC(c3ccc4ccccc4c3O)=NN2)cc1	4143112	QEWVCFBPRUAMAL-SFHVURJKSA-N	318.376	3.993	10	50	DHCA	
O=C1N=C(Nc2cccnc2)S/C1=C\c1ccccc1Cl	8766083	JPXZEVRHSZTDGJ-JYRVWZFOSA-N	315.785	3.817	10	50	DHCA	
O=C(O)[C@@H]1Nc2c(cc(Cl)cc2C(F)(F)F)[C@@H]2C=CC[C@@H]12	5888679	HOWILIPWDRIRMW-DNSOKLHBSA-N	317.694	3.897	10	50	DHCA	
Cc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc(C)c1O	4829207	WCVSLRCQCSEPED-FOCLMDBBSA-N	306.343	3.671	10	50	DHCA	
CCCCN1C(=O)/C(=C\c2ccccc2OC)SC1=S	5847285	JPQVBUKNGCNZHR-JLHYYAGUSA-N	307.440	3.697	10	50	DHCA	
CCN1C(=O)/C(=C/c2ccc(N(CC)CC)cc2)SC1=S	975332	TWKOYFGTDBBTBN-KAMYIIQDSA-N	320.483	3.754	10	50	DHCA	
Cc1ccc(O)c(N=Nc2cc([N+](=O)[O-])ccc2[N+](=O)[O-])c1	254813812	IJAZUBXXBFEHGB-UHFFFAOYSA-N	302.246	3.932	10	50	DHCA	
c1csc(C2=S=C(c3cccs3)c3nsnc32)c1	147382545	KXASLJJPAUTMIH-UHFFFAOYSA-N	306.462	3.546	10	50	DHCA	
Cc1nnc(COc2ccc(N3CCCCC3)c(Cl)c2)o1	408521842	QWNWVODGQYXCHT-UHFFFAOYSA-N	307.781	3.601	10	50	DHCA	
COc1ccccc1Nc1nc(-c2sc(N)nc2C)cs1	4116964	ZOHGISAEWAPCMH-UHFFFAOYSA-N	318.427	3.909	10	50	DHCA	
COc1ccc([N+](=O)[O-])c2c1N[C@H](c1ccncc1)[C@@H]1CC=C[C@H]21	4450177	MHUKBXYJDIIFCE-OGHNNQOOSA-N	323.352	3.825	10	50	DHCA	
COc1ccc(C2=C/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1	5073227	KTGJQVUDYIVYNM-GXDHUFHOSA-N	323.304	3.585	10	50	DHCA	
CC(=O)Oc1c2c(cc3ccccc13)C(=O)[C@H]1CC=CC[C@@H]1C2=O	18163476	MOFRCUCDVHHAIN-GJZGRUSLSA-N	320.344	3.727	10	50	DHCA	
O=C(O)[C@@H]1Nc2c(cc(Cl)cc2C(F)(F)F)[C@@H]2C=CC[C@H]12	5888668	HOWILIPWDRIRMW-RGNHYFCHSA-N	317.694	3.897	10	50	DHCA	
CC(=O)N1N=C(c2ccccc2O)C[C@H]1c1ccc(Cl)cc1	481194	CNKLGZVWUGSORN-INIZCTEOSA-N	314.772	3.743	10	50	DHCA	
N=C1/C(=C/c2ccco2)C(=O)N=C2SC=C(c3ccccc3)N12	4526189	PXPLXOGHABORSD-CRFANRBNSA-N	321.361	3.584	10	50	DHCA	
CC[C@@H](C)N1C(=O)/C(=C/c2ccccc2OC)SC1=S	1164486	LPDWCASXLOOXHP-PEHNMLCRSA-N	307.440	3.695	10	50	DHCA	
COc1ccc([C@@H](NC(C)=O)c2c(O)ccc3ccccc23)cc1	245360	CZPYHGGEHNLYRK-HXUWFJFHSA-N	321.376	3.780	10	50	DHCA	
COc1ccc(NCc2cc(Br)ccc2O)cc1	2544779	YGTRENLQWRENHX-UHFFFAOYSA-N	308.175	3.775	10	50	DHCA	
CCCCN1C(=O)/C(=C\c2ccc(OC)cc2)SC1=S	4795413	QFFDVMIFSYNYEE-JLHYYAGUSA-N	307.440	3.697	10	50	DHCA	
CC[C@H](NCc1ccnn1C)c1ccc(Cl)c(Cl)c1O	155097426	XZDOOAMIHMEQEM-LBPRGKRZSA-N	314.216	3.673	10	50	DHCA	
COc1cccc(CN2CCC(Cc3ccccc3)CC2)c1O	757346	CZLSHWSOVIKNNQ-UHFFFAOYSA-N	311.425	3.856	10	50	DHCA	
Cc1oc2c(CN(C)C)c(O)ccc2c(=O)c1-c1ccccc1	20411325	IVBPMCTZBKREST-UHFFFAOYSA-N	309.365	3.536	10	50	DHCA	biogenic
CC1=NN(c2ccc(C)cc2)C(=O)C1=Cc1ccccc1[N+](=O)[O-]	1857524944	YGPLBYMHBLFPEX-UHFFFAOYSA-N	321.336	3.709	10	50	DHCA	
CCC(=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1ccccc1O	4292042	DCSUQDLPTVIXGC-QGZVFWFLSA-N	308.381	3.788	10	50	DHCA	
Cc1ccsc1C(=O)[C@@H]1CCCN(Cc2ccccc2O)C1	12206751	OBOFSBKZBKENJV-OAHLLOKOSA-N	315.438	3.857	10	50	DHCA	
Oc1ccc(-c2ccc(F)cc2)cc1CN1CCSCC1	12454820	VMMDHNKIXXBBEP-UHFFFAOYSA-N	303.402	3.747	10	50	DHCA	
COc1ccccc1NC[C@H](O)Cn1c(C)c(C)c2ccccc21	86834	GXPIDCYQIWSJAK-INIZCTEOSA-N	324.424	3.740	10	50	DHCA	
Cc1ccc(N2CCCCC2)c2c1C(=O)c1ccccc1C2=O	4733646	MXHGKXSSOCSTKL-UHFFFAOYSA-N	305.377	3.761	10	50	DHCA	
CC(C)(C)NC(=O)c1ccc2c3c(onc13)-c1ccccc1C2=O	3898662	HDVGDKFHEKMAKO-UHFFFAOYSA-N	320.348	3.568	10	50	DHCA	
CN1C(=O)/C(=C/c2cccc(Cl)c2Cl)SC1=S	2933175	MPYAIWUBRAACFI-YVMONPNESA-N	304.223	3.824	10	50	DHCA	
CN1C(=O)/C(=C\c2cc(Cl)c(O)c(Cl)c2)SC1=S	4812367	DVMAEAJWHKTBGB-XBXARRHUSA-N	320.222	3.530	10	50	DHCA	
COc1ccc(N2CCN(Cc3cccc(Cl)c3)CC2)cc1	55543822	VOBVNWNWVMCRTA-UHFFFAOYSA-N	316.832	3.671	10	50	DHCA	
Cc1cccc(N2C(=O)/C(=C/c3ccco3)SC2=S)c1	1159433	YMYMLDSHQNRXOC-LCYFTJDESA-N	301.392	3.994	10	50	DHCA	
Cc1ccccc1[C@H]1C[C@@H](C)N(C(=O)Cc2ccc(N)cc2)C1	159882102	WOBYVDBFWKDIRQ-WBVHZDCISA-N	308.425	3.524	10	50	DHCA	
O=C1NC(=S)S/C1=C/c1ccc(-c2cccs2)s1	2546485	OFWADGOJEMSXMK-UXBLZVDNSA-N	309.462	3.965	10	50	DHCA	
CCc1c(C)c2ccc(O)c(CN3CCC[C@H](C)C3)c2oc1=O	5072238	FNZSPKDCKZZAME-LBPRGKRZSA-N	315.413	3.601	10	50	DHCA	
CCCCOC(=O)c1ccc2c3c(onc13)-c1ccccc1C2=O	1906814	KFVCWHDZMNJYMS-UHFFFAOYSA-N	321.332	3.996	10	50	DHCA	
CN(C)c1ccc(CN2CCc3c([nH]c4ccccc34)C2)cc1	241902	WGGQZMOFSGIIQW-UHFFFAOYSA-N	305.425	3.792	10	50	DHCA	
Oc1ccc(-c2csc(NCCc3ccccc3)n2)cc1O	469237	RAZKMECPPOJYBW-UHFFFAOYSA-N	312.394	3.876	10	50	DHCA	
COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccccn1)[C@@H]1CC=C[C@H]21	4450157	YHPMYMRNRYNJQI-AHIWAGSCSA-N	323.352	3.825	10	50	DHCA	
CC(C)(C)C(=O)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2	13862833	VZQDDSYKVYARDW-UHFFFAOYSA-N	307.349	3.717	10	50	DHCA	in-vitro
Oc1ccccc1C1=NN[C@]2(C[C@H]3C[C@H]2[C@@H]2CCC[C@H]32)S1	245326003	INHLHMFJYFWYSA-HEQRVRFSSA-N	300.427	3.543	10	50	DHCA	
CC(C)(C)c1cc(C(F)(F)F)c2c(N)c(C(=O)O)sc2n1	4228010	TYLWNJITVIVBAX-UHFFFAOYSA-N	318.320	3.893	10	50	DHCA	
C[C@@H]1CCCN(Cc2c(O)ccc3c2oc(=O)c2ccccc23)C1	13510942	KGRWBLYBFJAAAY-CYBMUJFWSA-N	323.392	3.884	10	50	DHCA	
NCCc1ccc(-c2ccc(Oc3ccc(N)cn3)cc2)cc1	2356136939	CDAQILLGGIGRFS-UHFFFAOYSA-N	305.381	3.624	10	50	DHCA	
CC[C@H]1CCCCN1Cc1c(C)cc2oc(=O)cc(C)c2c1O	20412207	UEKOTCLFHBXMSZ-AWEZNQCLSA-N	315.413	3.880	10	50	DHCA	biogenic
Cc1ccc(N2C(=O)/C(=C/c3cccnc3)SC2=S)cc1	37865587	LGGKZZRJPQUSDS-ZROIWOOFSA-N	312.419	3.796	10	50	DHCA	
C[C@H]1CCCN(C2=NC(=O)/C(=C/c3ccc(F)cc3)S2)C1	462674	OXJOQJFRGVNHAB-HOXUKUGESA-N	304.390	3.528	10	50	DHCA	
CCC(=O)N1N=C(c2ccc(C)cc2)C[C@H]1c1ccccc1O	4292041	DCSUQDLPTVIXGC-KRWDZBQOSA-N	308.381	3.788	10	50	DHCA	
CCOC(=O)c1sc2nccc(Nc3ccccc3)c2c1N	478579	YLLZNWQWKOMTFP-UHFFFAOYSA-N	313.382	3.799	10	50	DHCA	
COc1cccc(Nc2nc(-c3sc(N)nc3C)cs2)c1	613549	RKQANLPLHCTTLJ-UHFFFAOYSA-N	318.427	3.909	10	50	DHCA	
COc1ccccc1NC[C@@H](O)Cn1c(C)c(C)c2ccccc21	86831	GXPIDCYQIWSJAK-MRXNPFEDSA-N	324.424	3.740	10	50	DHCA	
Cc1ccc(C)n1-c1ccc(C(=O)N2CCC[C@H](F)C2)cc1	846630641	UANFCOUKXJLBCW-INIZCTEOSA-N	300.377	3.668	10	50	DHCA	
COc1cccc(/C=C2/C=C(c3ccc(C)cc3)OC2=O)c1OC	432685	VMYBDNABGKEEEB-WJDWOHSUSA-N	322.360	3.994	10	50	DHCA	
c1ccc2nc3c(cc(N4CCOCC4)c4ccccc43)nc2c1	4309530	CYUDRTRCIZYOIH-UHFFFAOYSA-N	315.376	3.773	10	50	DHCA	
C[C@@H](Cc1ccc(O)c(O)c1)[C@@H](C)Cc1ccc(O)c(O)c1	56472	HCZKYJDFEPMADG-RYUDHWBXSA-N	302.370	3.566	10	50	DHCA	endogenous,in-man
COc1ccc(O)c(CNC(=O)c2ccccc2C2CCC2)c1	934942835	QLCRRERNDAXLKF-UHFFFAOYSA-N	311.381	3.598	10	50	DHCA	
Cn1c(/N=N/Nc2nc3ccccc3n2C)nc2ccccc21	3876465	DZGFSQGONGZWHK-UHFFFAOYSA-N	305.345	3.571	10	50	DHCA	
Cc1cc(C)c2c(c1)-c1cc(C)nn1[C@@H](c1ccc(O)c(O)c1)N2	818041	HXPOESYMNLFWGO-IBGZPJMESA-N	321.380	3.859	10	50	DHCA	
COc1ccccc1/N=N/C(=S)NNc1ccccc1OC	4989651	IRUYXBIBVHZVDC-HTXNQAPBSA-N	316.386	3.689	10	50	DHCA	
CC[C@@H](C)N1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])SC1=S	1164412	GTWANCYHYOVYCV-ZPBHHCQCSA-N	322.411	3.595	10	50	DHCA	
Cc1cnccc1CNC1CCN(c2ccc3c(c2)CCC3)CC1	1506419758	JKFREVIIZOTAPZ-UHFFFAOYSA-N	321.468	3.637	10	50	DHCA	
FC1(F)CCN(C2CCN(c3ccc4c(c3)CCC4)CC2)CC1	1506396250	IUXOXZRNASPZAO-UHFFFAOYSA-N	320.427	3.875	10	50	DHCA	
CN(C)c1ccc(/C=C2/N=C(/C=C/c3ccccc3)OC2=O)cc1	184066	OFYWCLPPONVQKJ-BHTJOUODSA-N	318.376	3.762	10	50	DHCA	
O=C(O)CCc1ccc(-c2ccccc2)n1-c1cccc(O)c1	467766	CFGLLETUOLDSRV-UHFFFAOYSA-N	307.349	3.867	10	50	DHCA	
Cn1cnc2cc(NCc3cccc(Br)c3)ccc21	423346	PKYAXJFERZYKBV-UHFFFAOYSA-N	316.202	3.948	10	50	DHCA	
O=C1/C(=C/c2ccccc2)SC(=S)N1c1ccc(O)cc1	1229688	IKURMLCQDLQUJZ-UVTDQMKNSA-N	313.403	3.798	10	50	DHCA	
FC(F)(F)c1ccccc1NC(=S)NCc1ccccn1	621246	YYNIECIIKOKODP-UHFFFAOYSA-N	311.332	3.587	10	50	DHCA	
CCN1C(=O)/C(=C/c2cc(Cl)ccc2OC)SC1=S	1159608	LSLNYDPQVPFHPR-XFFZJAGNSA-N	313.831	3.570	10	50	DHCA	
Cc1c(O)c(CN2CCCC2)cc2c1oc(=O)c1ccccc12	13127513	BUYYVVTZRFMHJM-UHFFFAOYSA-N	309.365	3.556	10	50	DHCA	aggregator
Oc1c(Cl)cc(Cl)cc1[C@@H]1NCC[C@@]2(O)CCCC[C@@H]12	22204746	GJVDWCJDROYHOC-WHOFXGATSA-N	316.228	3.655	10	50	DHCA	
O=C1N=C(O)/C(=C/C=C/c2ccccc2)C(=O)N1c1ccccc1	17027896	COXDMRSXWPMFJU-SBFJKYRKSA-N	318.332	3.750	10	50	DHCA	
CC1=NN(c2ccccc2)C(=O)/C1=C/c1cc2ccccc2[nH]1	100147939	ZEVODMSURGSTIP-SFQUDFHCSA-N	301.349	3.974	10	50	DHCA	
O=C(N[C@H](C(F)F)C1CCCCC1)N1Cc2cccc(O)c2C1	931978474	JMHAFYLITBJBDJ-HNNXBMFYSA-N	324.371	3.631	10	50	DHCA	
CN(C)c1ccc([C@H](n2nnc3ccccc32)[Si](C)(C)C)cc1	195792088	KGSMLGYSMVGTSO-GOSISDBHSA-N	324.504	3.964	10	50	DHCA	
CCCCOc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1	16699692	RVFBOSBMENJCLI-RAXLEYEMSA-N	307.440	3.697	10	50	DHCA	
CC1=NN(c2ccc(C)cc2)C(=O)C1=Cc1ccc2c(c1)OCO2	1857525963	AHNWAWVSPXBKTH-UHFFFAOYSA-N	320.348	3.530	10	50	DHCA	
Cc1nc2ccc(NC(=S)NNc3ccccc3)cc2nc1C	302902	VBMHRDNXQMZYLX-UHFFFAOYSA-N	323.425	3.560	10	50	DHCA	
CCOC(=O)COc1ccc(/N=N/c2ccc(CO)cc2)cc1	670421357	PQTLTAKWUXAKMA-VHEBQXMUSA-N	314.341	3.536	10	50	DHCA	
S=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCOCC1	146923	TYBKWQSWJXNQPI-UHFFFAOYSA-N	307.802	3.608	10	50	DHCA	
CCCCN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)SC1=S	4579126	BFKHUMGORFAFBA-FMIVXFBMSA-N	322.411	3.596	10	50	DHCA	
CN(C)c1ccc([C@@H]2NCCc3c2[nH]c2ccc(F)cc32)cc1	3737926	XILJMQOUGAXNFZ-SFHVURJKSA-N	309.388	3.608	10	50	DHCA	
Cc1cccc(NC2=NC(=O)/C(=C/c3ccc(O)cc3)S2)c1	443168	GCECVKCQJUPVGX-GDNBJRDFSA-N	310.378	3.783	10	50	DHCA	
C[C@@H]1CN(Cc2ccccc2O)Cc2cc(Cl)ccc2O1	12450829	PFOZERSECKHHIJ-GFCCVEGCSA-N	303.789	3.829	10	50	DHCA	
CCCCCc1nc(Cc2ccc(N)cc2)n(-c2cccnc2)n1	822859016	JKPMMIXHWNQDTI-UHFFFAOYSA-N	321.428	3.568	10	50	DHCA	
COc1ccc(/C=C2/C=C(c3ccccc3)OC2=O)cc1OC	16954099	BAHDPRXJBVKEAI-GDNBJRDFSA-N	308.333	3.685	10	50	DHCA	
O=C1/C(=C/c2ccncc2)SC(=S)N1c1ccc(F)cc1	1160186	IQBFBKDDMIQGPQ-LCYFTJDESA-N	316.382	3.627	10	50	DHCA	
COCCN(Cc1cc(F)ccc1O)Cc1sccc1C	55392857	OHIRVZQFKQJTIL-UHFFFAOYSA-N	309.406	3.550	10	50	DHCA	
Cc1[nH]c2ccccc2c1/C=C1/NC(=O)N(c2ccccc2)C1=O	4845739	DKIVAOLSOCOKIP-GZTJUZNOSA-N	317.348	3.574	10	50	DHCA	
Oc1ccccc1C1=NN[C@]2(C[C@H]3C[C@H]2[C@H]2CCC[C@@H]23)S1	245326006	INHLHMFJYFWYSA-LPFNIVMRSA-N	300.427	3.543	10	50	DHCA	
COc1ccc2c(c1)CCCCN2Cc1nnc(C2CCC2)o1	170591228	FKROKHZHOQQNTE-UHFFFAOYSA-N	313.401	3.689	10	50	DHCA	
CCN(CC)Cc1c(O)c(Cl)cc2c(C)c(C)c(=O)oc12	20332239	PUNBKTWSQLGVEG-UHFFFAOYSA-N	309.793	3.611	10	50	DHCA	
CC(C)(C)c1cc(CN2CCC[C@H]2CO)c(O)c(C(C)(C)C)c1	4985589	LKYZMAVPNFAOTJ-INIZCTEOSA-N	319.489	3.944	10	50	DHCA	
COc1cccc(-c2ccc(O)c(CNCc3ccccc3)c2)n1	299764738	DHEAXTULAPEYRE-UHFFFAOYSA-N	320.392	3.753	10	50	DHCA	
O=C1C(=O)c2c(C(=O)c3cccs3)coc2-c2ccccc21	2075152	ISLLHCJIEIBZHN-UHFFFAOYSA-N	308.314	3.618	10	50	DHCA	
c1cn(C[C@@H]2C[C@@H]3CC[C@H]2O3)c(-c2ccc(N3CCCC3)cc2)n1	1857723698	REOXZJWUGVIXIT-YTQUADARSA-N	323.440	3.718	10	50	DHCA	
Cc1cc(=O)oc2c(CN(C)C3CCCCC3)c(O)ccc12	140911	LURSZBFAZYEPMS-UHFFFAOYSA-N	301.386	3.572	10	50	DHCA	biogenic
Cc1ccc(-c2c3cn[nH]c3nc3c2oc2c(O)c(O)ccc23)o1	218320026	ZASZVZNUYPFRQP-UHFFFAOYSA-N	321.292	3.837	10	50	DHCA	
[N-]=[N+]=NCC(=O)Nc1sc(Cl)cc1C(=O)c1ccccc1	8383151	WYTPAOHJKBQTTN-UHFFFAOYSA-N	320.761	3.881	10	50	DHCA	
Cc1ccc([N+](=O)[O-])cc1/C=C1/C=C(c2ccccc2)OC1=O	12462176	UJQXCNAEMLOKBJ-DHDCSXOGSA-N	307.305	3.885	10	50	DHCA	
CCOc1ccccc1/C=C1/SC(N2CCCCC2)=NC1=O	92790	PWPJQEHVHBSASE-NTCAYCPXSA-N	316.426	3.542	10	50	DHCA	
CN(Cc1ccccc1)Cc1cc(Br)ccc1O	16663052	FWJKXZZKTXXLBA-UHFFFAOYSA-N	306.203	3.787	10	50	DHCA	
COc1ccc2c(c1)c(/C=C1/C(=O)Nc3ccccc31)cn2C	166445903	FGQWMJSNFXWRTC-CXUHLZMHSA-N	304.349	3.680	10	50	DHCA	
COc1ccc(/C=C2/C=C(c3ccc(C)cc3)OC2=O)c(OC)c1	432590	AFACFCKKRJLHCO-YBEGLDIGSA-N	322.360	3.994	10	50	DHCA	
CCOc1ccc(CNc2ccc3c(c2)ncn3C)cc1OC	4624595	OQNRWEDKUSXTKD-UHFFFAOYSA-N	311.385	3.593	10	50	DHCA	
Oc1ccc(Cl)cc1CNc1ccc(Br)cn1	20189152	WAOOGNQIGSJRFC-UHFFFAOYSA-N	313.582	3.815	10	50	DHCA	
O=C1NC(=S)S/C1=C/c1cccn1-c1ccc(Cl)cc1	1177958	XOHZQVBOQYLDNB-XYOKQWHBSA-N	320.826	3.620	10	50	DHCA	
O=C1/C(=C\c2ccc(F)cc2)SC(=S)N1Cc1ccco1	13573609	DPPHFGGCQZJXBI-MDWZMJQESA-N	319.382	3.820	10	50	DHCA	
CN(C)c1ccc([C@H]2NCCc3c2[nH]c2ccc(F)cc32)cc1	3737927	XILJMQOUGAXNFZ-GOSISDBHSA-N	309.388	3.608	10	50	DHCA	
Cc1ccc(O)c(CN(C)Cc2cc(-c3cccs3)[nH]n2)c1	67871966	QTPMGBVHJDQNHX-UHFFFAOYSA-N	313.426	3.784	10	50	DHCA	
CC1CCN(Cc2c(O)ccc3c2oc(=O)c2ccccc23)CC1	44984	ZTBDUQXKDODCRY-UHFFFAOYSA-N	323.392	3.884	10	50	DHCA	
CCc1ccc(N2N=C(C)/C(=C/c3ccc(O)cc3)C2=O)cc1	5046985	CUDKGEXHTAAZRH-PDGQHHTCSA-N	306.365	3.761	10	50	DHCA	
COc1ccc(OC)c(C2=C/C(=C/c3ccccc3)C(=O)O2)c1	432602	OTEKPKLYUIIYNF-UVTDQMKNSA-N	308.333	3.685	10	50	DHCA	
CCc1cc2c(C)cc(=O)oc2c(CN(C(C)C)C(C)C)c1O	137924	CVDRXFZZCVCYGN-UHFFFAOYSA-N	317.429	3.988	10	50	DHCA	
COc1ccc(C2=C/C(=C/c3ccccc3)C(=O)O2)c(OC)c1	432461	PXPCNOZJCPDGKN-UVTDQMKNSA-N	308.333	3.685	10	50	DHCA	
O=C1/C(=C\c2ccc[nH]2)SC(=S)N1c1cccc(F)c1	4819829	GMDTUSXWTGYHHK-XYOKQWHBSA-N	304.371	3.560	10	50	DHCA	
Cc1ccc(/C=C2\SC(Nc3ccc(F)cc3)=NC2=O)o1	22171010	FPQGFNHRCGWTTB-JYRVWZFOSA-N	302.330	3.810	10	50	DHCA	
O=C1/C(=C/c2cccs2)SC(=S)N1c1cccc(O)c1	1211334	PORBNNZWEVXVQP-WQLSENKSSA-N	319.432	3.860	10	50	DHCA	
CN1C(=O)/C(=C/c2ccc(-c3ccc(F)cc3)o2)SC1=S	1193125	JVXYFDJBHTVHKL-JYRVWZFOSA-N	319.382	3.917	10	50	DHCA	
O=C1/C(=C/c2cccnc2)SC(=S)N1C1CCCCC1	1196386	VOTKKHPMFNRJQP-LCYFTJDESA-N	304.440	3.616	10	50	DHCA	
COc1ccc(C2=C/C(=C/c3ccc(C)o3)C(=O)O2)c(OC)c1	200021	FVCMLQPCSSVRIX-WQLSENKSSA-N	312.321	3.587	10	50	DHCA	
CC(=O)N1N=C(c2cccc(Cl)c2)C[C@@H]1c1ccccc1O	170620263	JGQLNJAJMLKPKM-MRXNPFEDSA-N	314.772	3.743	10	50	DHCA	
Cc1nc(N)sc1-c1csc(Nc2cccc(O)c2)n1	4139492	JLDATSLIWHFYTF-UHFFFAOYSA-N	304.400	3.606	10	50	DHCA	
COc1ccc([C@H]2CC(c3ccc4ccccc4c3O)=NN2)cc1	4143115	QEWVCFBPRUAMAL-GOSISDBHSA-N	318.376	3.993	10	50	DHCA	
Cc1cc2c3c(c1)[C@@H]1C=CC[C@H]1CN3[C@@H](C(=O)O)[C@H]1CC=C[C@@H]21	101789050	MWQDELXFQPFTJG-WSVVRNJXSA-N	307.393	3.601	10	50	DHCA	
CC[C@@H](Nc1cnn(Cc2ccccn2)c1)c1ccccc1O	186355697	WNCQNQGJUBKWTI-QGZVFWFLSA-N	308.385	3.595	10	50	DHCA	
CCc1ccc(/C=C2\SC(N3CCC[C@@H](C)C3)=NC2=O)cc1	13547686	BFPUWIRMOCQLBL-YYTPVVGHSA-N	314.454	3.951	10	50	DHCA	
COc1ccccc1/N=N/[C@H]1C(=O)N(c2ccccc2)N=C1C	102268862	UXNFQAZIRFBOKO-VRTBNJGNSA-N	308.341	3.570	10	50	DHCA	
CN(C)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	2508261	FUQVXPNRYJFXSG-ZZXKWVIFSA-N	313.313	3.739	10	50	DHCA	
CN(C)c1ccc(/C=C2/SC(=O)N(c3ccccc3)C2=O)cc1	1209400	FLWZWNRWEXTXJU-FOWTUZBSSA-N	324.405	3.994	10	50	DHCA	
Cc1oc(-c2ccccc2Cl)nc1COc1cccnc1N	67934648	GEPXKTLFJIBDAQ-UHFFFAOYSA-N	315.760	3.860	10	50	DHCA	
CCCN1CCN(Cc2cc(-c3ccccc3)ccc2O)CC1	20995692	FUCKIABEUGLCGD-UHFFFAOYSA-N	310.441	3.587	10	50	DHCA	
Cc1ccc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)cc1	1212730	RRSGTUBBGAQDTM-NTEUORMPSA-N	315.419	3.989	10	50	DHCA	
O=C1NC(=S)S/C1=C\c1cc(-c2ccccc2)ccc1O	749676352	XYVTZBBUAOVOBA-ZROIWOOFSA-N	313.403	3.548	10	50	DHCA	
CCN(CCO)c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1	4521036	OAFMCWZFMIQFBI-ONEGZZNKSA-N	312.369	3.584	10	50	DHCA	
CC1=NN(Cc2ccccc2)C(=O)/C1=C\c1ccc(N(C)C)cc1	12524381	TUQIXKOXPUYACG-UYRXBGFRSA-N	319.408	3.554	10	50	DHCA	
Cc1ccc(-c2ccc(CCC(=O)O)n2C[C@@H]2CCCO2)cc1	1066796	CVOOKNHJAWQSHA-KRWDZBQOSA-N	313.397	3.660	10	50	DHCA	
O=C(O)COc1ccccc1C1Nc2cccc3cccc(c23)N1	406572	GRLFUKBOHMXTIW-UHFFFAOYSA-N	320.348	3.839	10	50	DHCA	
Oc1c(Cl)cc(Cl)cc1CNc1ccc2n[nH]nc2c1	36422274	QEHVTUCLCBXQIC-UHFFFAOYSA-N	309.156	3.582	10	50	DHCA	
CCCN(CCC)c1ccc(/C=C2\SC(=S)NC2=O)cc1	3183131	HAKGVBBLRMOQNX-KAMYIIQDSA-N	320.483	3.802	10	50	DHCA	
Cc1cnc([C@@H](C)NC2CCN(c3ccc4c(c3)CCC4)CC2)[nH]1	1506396695	JMERMOGFMDCNKV-OAHLLOKOSA-N	324.472	3.526	10	50	DHCA	
Cc1ccc(N2C(=O)N=C(O)/C(=C\c3ccccc3)C2=O)cc1	179619	NTHBAZVSILIFDE-RVDMUPIBSA-N	306.321	3.502	10	50	DHCA	
Cc1ccc(/C=C2/SC(N3CCC[C@@H](C)C3)=NC2=O)cc1	457339	ICZMQNSVTWJOFX-QQFZQELXSA-N	300.427	3.697	10	50	DHCA	
Cc1ccc(/C=C2/SC(N3CCC[C@H](C)C3)=NC2=O)cc1	457342	ICZMQNSVTWJOFX-LERPTODRSA-N	300.427	3.697	10	50	DHCA	
CN(Cc1ccon1)Cc1cc(-c2ccc(F)cc2)ccc1O	11880866	BPHRHJIAXOSXHY-UHFFFAOYSA-N	312.344	3.818	10	50	DHCA	
CC(=O)Oc1c2c(cc3ccccc13)C(=O)[C@H]1CC=CC[C@H]1C2=O	95918528	MOFRCUCDVHHAIN-LSDHHAIUSA-N	320.344	3.727	10	50	DHCA	
[N-]=[N+]=NCCNC(=O)OCC1c2ccccc2-c2ccccc21	138082455	HIOHZKBHUFSLNY-UHFFFAOYSA-N	308.341	3.835	10	50	DHCA	
Oc1ccccc1C1=NN[C@]2(C[C@H]3C[C@H]2[C@@H]2CCC[C@@H]32)S1	245326001	INHLHMFJYFWYSA-CXQPVBBHSA-N	300.427	3.543	10	50	DHCA	
Cc1ccc(C)n1-c1ccc(I)cc1F	12336437	WGVPUAKFQLQUKW-UHFFFAOYSA-N	315.129	3.838	10	50	DHCA	
COc1cccc(/N=N/[C@H]2C(=O)N(c3ccccc3)N=C2C)c1	100663252	JLXUFXYSMWPCQF-VRTBNJGNSA-N	308.341	3.570	10	50	DHCA	
CC(C)(C)C[C@H](NC(=O)Cc1ccc(N)cc1)c1cccnc1	670453442	MJUWPWVOFBLSQF-KRWDZBQOSA-N	311.429	3.500	10	50	DHCA	
O=C(NCc1ccc(N2CCCCC2)cc1)c1cccs1	10113095	QGTMUXNTMPRTJO-UHFFFAOYSA-N	300.427	3.668	10	50	DHCA	
Cc1nn(-c2ccccc2)cc1CN[C@H](C)c1ccccc1O	183723541	VPOKUCXQRWWNIO-OAHLLOKOSA-N	307.397	3.737	10	50	DHCA	
CC(C)N1C(=O)/C(=C/C2=Cc3ccccc3OC2)SC1=S	1150761	MNJRDBMWMRSYPL-ZSOIEALJSA-N	317.435	3.615	10	50	DHCA	
COc1ccc(N(C)Cc2cc(O)ccc2Cl)cc1OC	1657126009	DYKBTQOGOFIJPX-UHFFFAOYSA-N	307.777	3.699	10	50	DHCA	
CCC(=O)N1N=C(c2cccs2)C[C@H]1c1ccccc1O	4858412	BJJDFFCVDXCRRC-ZDUSSCGKSA-N	300.383	3.541	10	50	DHCA	
Cc1ccc(N2C(=O)/C(=C\c3ccco3)SC2=S)cc1	4953068	DGCDZKUPWQBPEB-UKTHLTGXSA-N	301.392	3.994	10	50	DHCA	
Cc1cc2c3c(c1)[C@@H]1C=CC[C@@H]1[C@H](C(=O)O)N3C[C@H]1CC=C[C@H]21	4132294	MWQDELXFQPFTJG-JCJIIYQNSA-N	307.393	3.601	10	50	DHCA	
Cc1ccc([C@H](O)c2coc3ccc(O)c(CN(C)C)c23)cc1	196734	BENOMONOICXPLK-IBGZPJMESA-N	311.381	3.590	10	50	DHCA	
CN(Cc1ccsc1)Cc1cc(-c2ncccn2)ccc1O	14879081	SIVACMFAOVFFSW-UHFFFAOYSA-N	311.410	3.543	10	50	DHCA	
O=C1/C(=C/c2cccs2)SC(=S)N1Cc1ccco1	1216225	XFWKDHAGVVPYJI-XFFZJAGNSA-N	307.421	3.743	10	50	DHCA	
Cc1cc(=O)oc2c(CN3CCCC[C@H]3C)c(O)c(Cl)cc12	19791728	AQLWHGSBHINSIW-LLVKDONJSA-N	321.804	3.835	10	50	DHCA	
Cc1cccc(/C=C2/SC(=S)N(c3ccccc3)C2=O)n1	1158795	HBXDHLSUBSYLKG-GXDHUFHOSA-N	312.419	3.796	10	50	DHCA	
CCN1/C(=C2/SC(=S)N(C)C2=O)C=Cc2cc(C)ccc21	100199451	NYDMNSIEGOQRSZ-BUHFOSPRSA-N	316.451	3.550	10	50	DHCA	
Cc1c(C(=O)NCCCc2ccccn2)n(C)c2c(C)cccc12	426361320	YUXJXWCNTMRFCF-UHFFFAOYSA-N	321.424	3.553	10	50	DHCA	
CN(C)c1ccc(CNc2ccc(-c3cn[nH]c3)cc2)cc1F	1875319826	UQKKYJGEYJHPKG-UHFFFAOYSA-N	310.376	3.894	10	50	DHCA	
COC(=O)CCC(=O)Nc1ccc(/N=N/c2ccccc2)cc1	17837467	YHJCZDRJNFPONS-FMQUCBEESA-N	311.341	3.994	10	50	DHCA	
Oc1c(Cl)cc(Cl)cc1[C@@H]1NCC[C@]2(O)CCCC[C@H]12	825499484	GJVDWCJDROYHOC-OSAQELSMSA-N	316.228	3.655	10	50	DHCA	
O=C(O)CCc1ccc(-c2ccccc2)n1-c1ccccc1O	469743	JTZJDFZKMRDOGE-UHFFFAOYSA-N	307.349	3.867	10	50	DHCA	
COc1ccc(Nc2nc(-c3sc(N)nc3C)cs2)cc1	4092882	YAHYIQKRLNMFDC-UHFFFAOYSA-N	318.427	3.909	10	50	DHCA	aggregator
CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc(O)cc1	13464055	OJTBELYPPVWXML-SXGWCWSVSA-N	312.756	3.852	10	50	DHCA	
Sc1nnc(-c2ccc(-n3cccc3)cc2)n1Cc1ccco1	17056057	CJSXJWWXQNGDDB-UHFFFAOYSA-N	322.393	3.666	10	50	DHCA	
CN(C)CCSC(=S)NCc1ccc(Cl)c(Cl)c1	33494369	OWDCHFTUBACYKC-UHFFFAOYSA-N	323.314	3.663	10	50	DHCA	
Cc1cc2c3c(c1)[C@@H]1C=CC[C@@H]1[C@H](C(=O)O)N3C[C@@H]1CC=C[C@H]21	101789055	MWQDELXFQPFTJG-KVMGVCFTSA-N	307.393	3.601	10	50	DHCA	
COc1ccccc1/C=C1\SC(=S)N(CC(C)C)C1=O	2707158	ZJUYPDFAFVHWMA-JYRVWZFOSA-N	307.440	3.552	10	50	DHCA	
Cc1ccc(C)n1-c1ccc(C(=O)N2CCC[C@@H](F)C2)cc1	846630642	UANFCOUKXJLBCW-MRXNPFEDSA-N	300.377	3.668	10	50	DHCA	
COC(=O)c1ccc(/C=C2/C=C(c3ccc(C)cc3)OC2=O)cc1	88810	VXDZOUBRFUWVIV-BOPFTXTBSA-N	320.344	3.763	10	50	DHCA	
CC[C@@H](NCc1ccc2c(c1)OCCCO2)c1ccccc1O	155597230	NZNNNKPZGJUPDM-MRXNPFEDSA-N	313.397	3.794	10	50	DHCA	
C[C@@H]1CCCN(c2ccc(CNC(=O)C3CCCC3)cc2)C1	72119137	NAKQHNKWBICBCX-OAHLLOKOSA-N	300.446	3.729	10	50	DHCA	
CCN1C(=O)/C(=C\c2cccc(C(F)(F)F)c2)SC1=S	5022610	RGDVTCFPQFZQHT-JXMROGBWSA-N	317.357	3.927	10	50	DHCA	
O=[N+]([O-])c1ccc(-c2nc(N=Nc3ccc(O)cc3)n[nH]2)cc1	244900077	ZVORVIVLISRHLW-UHFFFAOYSA-N	310.273	3.501	10	50	DHCA	
CC12C(=O)C(=O)C3(C)[C@H]4[C@H]5CCC[C@H]5[C@H]1[C@@H]4[C@@H]1[C@@H]2[C@@H]2CCC[C@@H]2[C@H]13	257346581	UVLJRCWQJOYTNR-DMQTUOLQSA-N	324.464	3.735	10	50	DHCA	
O=C1N=C(N2CCCCC2)S/C1=C\c1ccccc1Cl	13547653	JQFXMMIKLXBOIH-RAXLEYEMSA-N	306.818	3.796	10	50	DHCA	
CCCCC1(C)OC(=O)C(=Cc2ccc(SC)cc2)C(=O)O1	2969196	LHRVKQDDTFWJAV-UHFFFAOYSA-N	320.410	3.798	10	50	DHCA	
O=C(O)[C@H]1Nc2c(Cl)ccc(C(F)(F)F)c2[C@H]2C=CC[C@@H]12	4237743	UNJQLAQMGOQLCR-CVJICSNFSA-N	317.694	3.897	10	50	DHCA	
COCCCn1c(CCC(=O)O)ccc1-c1ccc(C)cc1	2879877	NGYCJWDQBJUVFG-UHFFFAOYSA-N	301.386	3.517	10	50	DHCA	
CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OCN(CC(=O)O)C2	2471185	QEXCAYUOUGBRMK-UHFFFAOYSA-N	305.418	3.518	10	50	DHCA	
CC(C)CN1C(=O)/C(=C\c2ccc(N(C)C)cc2)SC1=S	5907740	NQWYNAIRBOUVDK-NTEUORMPSA-N	320.483	3.610	10	50	DHCA	
CC(C)(C)c1cc(CN2CCOCC2)c(O)c(C(C)(C)C)c1	19335159	QPLNQRFMNAATOG-UHFFFAOYSA-N	305.462	3.819	10	50	DHCA	
COc1cccc(CNC2(c3c(F)cccc3F)CCC2)c1O	858341244	AGEXSRQUGOOYNQ-UHFFFAOYSA-N	319.351	3.848	10	50	DHCA	
Oc1ccccc1CN1CCC[C@H](Nc2ccc(F)cc2)C1	11953666	URSNWQZPMBVHGJ-KRWDZBQOSA-N	300.377	3.608	10	50	DHCA	
CCc1c(C)c2cc(Cl)c(O)c(CN3CCCC3)c2oc1=O	20267647	RVFIDHUVNOVZPP-UHFFFAOYSA-N	321.804	3.619	10	50	DHCA	
Nc1c(Oc2ccccc2)ccc2c1C(=O)c1ccccc1C2=O	3878658	LTBODPBDLZJCLH-UHFFFAOYSA-N	315.328	3.837	10	50	DHCA	in-vivo
Cc1cc(C)c2c(c1)-c1cc(C)nn1[C@H](c1ccc(O)c(O)c1)N2	818042	HXPOESYMNLFWGO-LJQANCHMSA-N	321.380	3.859	10	50	DHCA	
CCc1ccc(/C=C2/SC(N3CCCCC3)=NC2=O)cc1	63048	OORVNPYPFYHUFR-NTCAYCPXSA-N	300.427	3.705	10	50	DHCA	
CC(C)C(=O)N(Cc1ccc(N(C)C)cc1)Cc1ccco1	32593326	NPGVMAQGWGJLDI-UHFFFAOYSA-N	300.402	3.530	10	50	DHCA	
CC(=O)N1N=C(c2cccs2)C[C@H]1c1ccc(N(C)C)cc1	444420	BALKFVWBSIMJDX-INIZCTEOSA-N	313.426	3.512	10	50	DHCA	
Cc1ccc(C)c(N2CCN(Cc3ccc(N(C)C)cc3)CC2)c1	55292252	BJLQKLHWFDGIHI-UHFFFAOYSA-N	323.484	3.692	10	50	DHCA	
C[C@@H](NC(=O)NC[C@@H]1C[C@H]1c1ccccc1)c1ccccc1O	868652019	YTLFMFCBECHNHR-KMFMINBZSA-N	310.397	3.556	10	50	DHCA	
CC(=O)Oc1ccccc1/C=C1\C=C(c2ccccc2)OC1=O	457376	STOJSDLRUBDKEF-LFIBNONCSA-N	306.317	3.593	10	50	DHCA	
COc1ccc(N2CCN(Cc3cc(C)ccc3C)CC2)cc1	3684309	JPJCZZIGZOVMEO-UHFFFAOYSA-N	310.441	3.634	10	50	DHCA	
CN1C(=O)/C(=C\C=C\C=C\Nc2ccccc2)SC1=S	15222241	KRCHBBDFCHMJCX-WGOAQSPOSA-N	302.424	3.542	10	50	DHCA	
COc1ccc(/C=C2/C=C(c3ccccc3)OC2=O)c(OC)c1	20076202	CAWORDKXNAEUOJ-GDNBJRDFSA-N	308.333	3.685	10	50	DHCA	
O=C1/C(=C\c2ccc(O)cc2)SC(=S)N1C1CCCCC1	33400253	TVPWVAXJVHLONW-GXDHUFHOSA-N	319.451	3.926	10	50	DHCA	
CCc1cc(N[C@H](C)c2ccccc2O)n2nc(C)c(C)c2n1	72429087	IQKFFUDUTCOVKM-CYBMUJFWSA-N	310.401	3.787	10	50	DHCA	
COc1cccc(/N=N/[C@@H]2C(=O)N(c3ccccc3)N=C2C)c1	100663254	JLXUFXYSMWPCQF-RUNIHZNKSA-N	308.341	3.570	10	50	DHCA	
CC(C)Cn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2	604405551	QBDADIZHBCNKHH-UHFFFAOYSA-N	303.361	3.869	10	50	DHCA	biogenic
CC1=NN(c2ccccc2)C(=S)/C1=C/Nc1ccccc1O	100367502	JSVTUXGXXGNNKO-SDNWHVSQSA-N	309.394	3.912	10	50	DHCA	
CN(Cc1csc2ccccc12)C(=O)Cc1ccc(N)cc1	237188497	VMSNALJBSISJGY-UHFFFAOYSA-N	310.422	3.685	10	50	DHCA	
Cc1cc(O)c(CN2CCc3ncsc3C2)cc1C(C)C	783543911	SRKPKFRQRDNQTL-UHFFFAOYSA-N	302.443	3.839	10	50	DHCA	
COc1ccc(/C=C2\SC(N3CCCCCC3)=NC2=O)cc1	12420262	XVNIREYOHAWVPY-QINSGFPZSA-N	316.426	3.542	10	50	DHCA	
CN(Cc1ccc(O)c(O)c1)Cc1ccccc1C(F)(F)F	67678489	MWNDGVZTRYHFFL-UHFFFAOYSA-N	311.303	3.749	10	50	DHCA	
Cc1cc(N)n2nc(-c3sccc3-n3c(C)ccc3C)cc2n1	2384365	ZHXDGOXGFVJGJA-UHFFFAOYSA-N	323.425	3.756	10	50	DHCA	
CC1=NN(c2ccccc2)C(=O)/C1=C\c1c[nH]c2ccccc12	12403946	JLTZOAZBWCMUCX-BOPFTXTBSA-N	301.349	3.974	10	50	DHCA	
Cc1ccccc1N1C(=O)/C(=C/c2cccnc2)SC1=S	1159211	PCGKOLJOFQTCJW-ZROIWOOFSA-N	312.419	3.796	10	50	DHCA	
C[C@H]1CCCN(c2ccc(CNC(=O)C3CCCC3)cc2)C1	72119138	NAKQHNKWBICBCX-HNNXBMFYSA-N	300.446	3.729	10	50	DHCA	
Oc1ccc2ccccc2c1[C@H](c1ccccc1)N1CCOCC1	19335801	WESLOKYESXZJSF-NRFANRHFSA-N	319.404	3.967	10	50	DHCA	
C[C@@H](Nc1nccc(CCC(F)(F)F)n1)c1ccccc1O	71751780	QMLSHLGAVABYCT-SNVBAGLBSA-N	311.307	3.850	10	50	DHCA	
CCc1cc(N[C@@H](C)c2ccccc2O)n2nc(C)c(C)c2n1	72429086	IQKFFUDUTCOVKM-ZDUSSCGKSA-N	310.401	3.787	10	50	DHCA	
CC(C)(C)C1(C)OC(=O)C(=Cc2ccccc2Cl)C(=O)O1	104019	IKTKGVDHHBPRAJ-UHFFFAOYSA-N	308.761	3.586	10	50	DHCA	
O=c1cc(-c2ccccc2)c2ccc(O)c(CN3CCCC3)c2o1	116758	UEBMBZHTYVOZTB-UHFFFAOYSA-N	321.376	3.761	10	50	DHCA	biogenic
COc1ccc(Br)cc1CNc1ccc(O)cc1	359741	MOTUUYZYYKGOPA-UHFFFAOYSA-N	308.175	3.775	10	50	DHCA	
Cc1cccc(/C=C2/SC(=S)N(C3CCCCC3)C2=O)n1	1162863	DAAOCHIJYPVGFF-GXDHUFHOSA-N	318.467	3.924	10	50	DHCA	
CC(C)(C)c1cc(CN2CCC[C@H](O)C2)c(O)c(C(C)(C)C)c1	4988860	HGRBTDSPWFDKLU-INIZCTEOSA-N	319.489	3.944	10	50	DHCA	
CC(C)CN1C(=O)/C(=C/c2ccc(N(C)C)cc2)SC1=S	1112034	NQWYNAIRBOUVDK-ZROIWOOFSA-N	320.483	3.610	10	50	DHCA	
CC(C)OC(=O)c1ccc2c3c(onc13)-c1ccccc1C2=O	52335	FEZGWFXDEKVMGQ-UHFFFAOYSA-N	307.305	3.604	10	50	DHCA	
O=C(O)CCc1ccc(-c2cccs2)n1-c1ccc(O)cc1	104481	KZMQUSDNLYTJJT-UHFFFAOYSA-N	313.378	3.929	10	50	DHCA	
CCN1C(=O)/C(=C/C2=Cc3ccccc3O[C@@H]2C)SC1=S	1244465	AAPHNFJLVIIBFG-AHEVQNHNSA-N	317.435	3.615	10	50	DHCA	
CN1C(=O)/C(=C/c2c(Cl)cccc2Cl)SC1=S	1189305	AADLUCXUZROVSP-UITAMQMPSA-N	304.223	3.824	10	50	DHCA	
Cc1cccc(N2CCN(Cc3ccc(N(C)C)cc3)CC2)c1C	55543161	ZUZYTMNDTRPAIQ-UHFFFAOYSA-N	323.484	3.692	10	50	DHCA	
CCOc1cccc(CN2Cc3ccccc3O[C@@H](C)C2)c1O	12149518	HLZDTVZEPZNWER-AWEZNQCLSA-N	313.397	3.574	10	50	DHCA	
CN(Cc1nccs1)Cc1cc(-c2ccccn2)ccc1O	14995939	PTVUZMOPQVHBEV-UHFFFAOYSA-N	311.410	3.543	10	50	DHCA	
O=C1NC(=S)S/C1=C/c1ccc(-c2ccc(F)cc2)o1	1194229	VFWDOUPBVKMFTG-KPKJPENVSA-N	305.355	3.575	10	50	DHCA	
CC(C)(C)OC(=O)c1sc2nc3c(cc2c1N)CCCC3	5078063	FKASMKYHGKLOBZ-UHFFFAOYSA-N	304.415	3.713	10	50	DHCA	
Cc1ccccc1N1CC[C@@H](CNCc2ccc3c(c2)CCO3)C1	952979485	ODPQAVLVEGDWCW-SFHVURJKSA-N	322.452	3.546	10	50	DHCA	
O=C1/C(=C\c2ccc(O)cc2)SC(=S)N1c1ccccc1	13476480	UYNHNZVLCMZRQD-GXDHUFHOSA-N	313.403	3.798	10	50	DHCA	
S=C(NCc1ccccn1)Nc1ccc(Cl)cc1Cl	452469	CBNDUHFERAORQB-UHFFFAOYSA-N	312.225	3.875	10	50	DHCA	
CCOC(=O)c1sc2ncc3cc4ccccc4nc3c2c1N	188799	QPSQBUBQEFSIAP-UHFFFAOYSA-N	323.377	3.757	10	50	DHCA	
CCN(CC)c1ccc(CN[C@H](C)[C@@H](O)c2ccccc2)cc1	4748223	JJKDTEZQUKMXFX-OXQOHEQNSA-N	312.457	3.745	10	50	DHCA	
Oc1ccc(-c2ccccn2)cc1CNCCc1cccc(F)c1	20599642	FKARYLFRYUEMME-UHFFFAOYSA-N	322.383	3.926	10	50	DHCA	
CC(=O)Nc1ccc(O)c([C@@H](c2ccccc2)N2CCCCC2)c1	71770235	NJOXQEXUSBQYKO-HXUWFJFHSA-N	324.424	3.926	10	50	DHCA	
CCCn1c(NCc2ccc(OC)cc2O)nc2ccccc21	285512	RNXLBYUKGOJBDR-UHFFFAOYSA-N	311.385	3.773	10	50	DHCA	
O=[N+]([O-])c1ccccc1/N=N/c1ccc(N2CCOCC2)cc1	4892331	IOIDOVGMJUIFIU-ISLYRVAYSA-N	312.329	3.847	10	50	DHCA	
Cc1ccnc(Nc2nc(-c3sc(N)nc3C)cs2)c1	4139498	LKUOGBRIACCPTF-UHFFFAOYSA-N	303.416	3.604	10	50	DHCA	
Cc1ccc(-c2ccc(CCC(=O)O)n2C[C@H]2CCCO2)cc1	1066794	CVOOKNHJAWQSHA-QGZVFWFLSA-N	313.397	3.660	10	50	DHCA	
C[C@H]1CN(Cc2cc3c(cc2O)CCC3)C[C@@H](c2ccccc2)O1	229773798	VHEJBRGYNOKZLC-BTYIYWSLSA-N	323.436	3.843	10	50	DHCA	
COCCN1C(=O)/C(=C\c2ccc(C(C)C)cc2)SC1=S	2820215	QQSGKJJIWSIHRL-GXDHUFHOSA-N	321.467	3.658	10	50	DHCA	
C[C@@H](NC1CCN(c2ccc3c(c2)CCC3)CC1)c1cccnc1	1506415090	KEHSVMMXZWRALK-MRXNPFEDSA-N	321.468	3.890	10	50	DHCA	
Cc1ccc(/C=C2\C=C(c3ccccc3)OC2=O)cc1[N+](=O)[O-]	464208	KTRSRPPCUUNNJR-OQLLNIDSSA-N	307.305	3.885	10	50	DHCA	
CC(C)(C)c1cccc(CN2CC[C@@]3(O)CCCC[C@H]3C2)c1O	67908217	SDVJIBBEKIQWAT-JXFKEZNVSA-N	317.473	3.817	10	50	DHCA	
C[C@@H](CC(C)(C)c1ccccc1)NC(=O)Cc1ccc(N)cc1	237417227	NQURXOOFLPDIMU-HNNXBMFYSA-N	310.441	3.684	10	50	DHCA	
COc1ccc(N2CCN(Cc3ccccc3Cl)CC2)cc1	55543467	MUVBDQZRDCLVFT-UHFFFAOYSA-N	316.832	3.671	10	50	DHCA	
O=C(c1ccccc1)c1coc2ccc(O)c(CN3CCCC3)c12	252487851	ICLUQPZHJJUODO-UHFFFAOYSA-N	321.376	3.965	10	50	DHCA	
COc1ccc(/N=N/[C@@H]2C(=O)N(c3ccccc3)N=C2C)cc1	100057349	VMIFGCLMTUIMRX-RUNIHZNKSA-N	308.341	3.570	10	50	DHCA	
Cc1c(NC(=O)Cc2ccc(N)cc2)cccc1C(F)(F)F	237624850	SHBKSTLRUUPXLX-UHFFFAOYSA-N	308.303	3.777	10	50	DHCA	
Cc1ccc(O)c(CN(C)CCc2nc3c(C)cccc3[nH]2)c1	67723907	XWEBECSGIMBJEP-UHFFFAOYSA-N	309.413	3.560	10	50	DHCA	
Cn1cc(/C=C\C(=O)N(Cc2ccccc2)c2ccccc2)cn1	32467511	UOWCKGVNDXZOBT-SEYXRHQNSA-N	317.392	3.667	10	50	DHCA	
COc1cccc(C(=O)NCc2ccc(N3CCCCC3)cc2)c1	10113070	KWAGHRAETIBIRP-UHFFFAOYSA-N	324.424	3.616	10	50	DHCA	
CCc1c(C)c2cc(Cl)c(O)c(CN(CC)CC)c2oc1=O	19911606	ZXSFSVATRKBBMJ-UHFFFAOYSA-N	323.820	3.865	10	50	DHCA	
CCCN1CCCc2cc(CNCCCOC(C)C)ccc21	32919794	ANKWKSWOGVLIOR-UHFFFAOYSA-N	304.478	3.754	10	50	DHCA	
CCOC(=O)c1ccccc1/N=N/Nc1cccc([N+](=O)[O-])c1	4951250	IMGXGCVDXOFRBD-UHFFFAOYSA-N	314.301	3.882	10	50	DHCA	
O=C1/C(=C/c2ccc(O)cc2)SC(=S)N1C1CCCCC1	4187239	TVPWVAXJVHLONW-UVTDQMKNSA-N	319.451	3.926	10	50	DHCA	
CC[C@@H](N[C@@H](CO)c1ccc(Cl)cc1)c1ccccc1O	225406205	OUERVNOWRXWZAM-CVEARBPZSA-N	305.805	3.820	10	50	DHCA	
Cc1cc(C(=O)C(F)(F)F)c(C)n1-c1ccc([N+](=O)[O-])cc1	4054602	GCEQIELWSLUIFL-UHFFFAOYSA-N	312.247	3.747	10	50	DHCA	
CN(CCc1ccccc1)[C@H]1CCCN(Cc2ccccc2O)C1	20999770	OLGJDHJJXBUFCO-FQEVSTJZSA-N	324.468	3.531	10	50	DHCA	
Cc1cc(NS(=O)(=O)c2ccccc2)c(C(C)C)cc1O	65425	RJXQSYOXYMQAPV-UHFFFAOYSA-N	305.399	3.625	10	50	DHCA	
O=C1/C(=C\c2ccco2)SC(=S)N1Cc1ccccc1	4719558	AWTLVOFTBSNDPK-UKTHLTGXSA-N	301.392	3.681	10	50	DHCA	
CCCN1C(=O)/C(=C/C2=Cc3ccccc3OC2)SC1=S	6323829	SOJUAJRJAMNVME-ZROIWOOFSA-N	317.435	3.617	10	50	DHCA	
CCN(CC)c1ccc(CNCc2ccc3c(c2)OCO3)cc1	6701878	NAYOFLZEVYUHLZ-UHFFFAOYSA-N	312.413	3.551	10	50	DHCA	
CN(C[C@]1(c2ccccc2)CC1(C)C)C(=O)Cc1ccc(N)cc1	1506416220	VJMAXUCYFAQDTF-NRFANRHFSA-N	322.452	3.638	10	50	DHCA	
Cc1ccc([C@@H](O)c2coc3ccc(O)c(CN(C)C)c23)cc1	196737	BENOMONOICXPLK-LJQANCHMSA-N	311.381	3.590	10	50	DHCA	
O=C1/C(=C/c2ccc(F)cc2)SC(=S)N1Cc1ccco1	1215464	DPPHFGGCQZJXBI-JYRVWZFOSA-N	319.382	3.820	10	50	DHCA	
Cc1ccc(C(=O)c2coc3c2C(=O)C(=O)c2ccccc2-3)cc1	2075175	OOYQRVPZOGWCNP-UHFFFAOYSA-N	316.312	3.865	10	50	DHCA	
CCCCN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)SC1=S	5298139	BCCDAQSERWUFRY-FMIVXFBMSA-N	322.411	3.596	10	50	DHCA	
Cc1cccc(-n2c(C)cc(/C=C3/SC(=N)NC3=O)c2C)c1	23128343	GDUIILCWGFJHSY-OQLLNIDSSA-N	311.410	3.541	10	50	DHCA	
CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\NNc1cccc(C)c1	5010147	SNTLNGMIRMELGZ-PDGQHHTCSA-N	320.396	3.527	10	50	DHCA	
Cc1ccccc1[C@H]1C[C@H](C)N(C(=O)Cc2ccc(N)cc2)C1	159881840	WOBYVDBFWKDIRQ-RDJZCZTQSA-N	308.425	3.524	10	50	DHCA	
Cc1cc(O)c(CN2CCCCC2)c2oc(=O)c3ccccc3c12	5235515	WYRNKFMSXXJIMP-UHFFFAOYSA-N	323.392	3.946	10	50	DHCA	
O=c1oc2c(CN3CCCCC3)c(O)ccc2c2ccccc12	5085455	HTQCTSJTPATYAY-UHFFFAOYSA-N	309.365	3.638	10	50	DHCA	
CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(N(C)C)cc1	122574	YJCRUYAVDCDVCD-QGOAFFKASA-N	305.381	3.559	10	50	DHCA	
CC(C)(C)c1cc(CN2CCC[C@@H]2CO)c(O)c(C(C)(C)C)c1	4985585	LKYZMAVPNFAOTJ-MRXNPFEDSA-N	319.489	3.944	10	50	DHCA	
O=C(NCc1ccc(N2CCCC2)cc1)c1ccccc1Cl	10113472	HFRWGXNNUJXXNK-UHFFFAOYSA-N	314.816	3.870	10	50	DHCA	
O=C(O)[C@@H]1Nc2c(cc(Cl)cc2C(F)(F)F)[C@H]2C=CC[C@H]21	5888703	HOWILIPWDRIRMW-JOAULVNJSA-N	317.694	3.897	10	50	DHCA	
Cc1c(C)c2cc(Cl)c(O)c(CN3CCCCC3)c2oc1=O	20266795	FNPUYOVZKMKXSP-UHFFFAOYSA-N	321.804	3.755	10	50	DHCA	
CCOc1cccc(CN2CCCC[C@@H]2c2cccnc2)c1O	22023259	YDARNGLHRHXDFI-QGZVFWFLSA-N	312.413	3.913	10	50	DHCA	
CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	100004227	VYMDGNCVAMGZFE-UHFFFAOYSA-N	308.381	3.788	10	50	DHCA	world
CCCC(=O)Nc1ccc(C2C(=O)c3ccccc3C2=O)cc1	100369098	NOUVHSKCNOAJHT-UHFFFAOYSA-N	307.349	3.588	10	50	DHCA	
CC[C@H]1CCCCN1Cc1c(O)ccc2c(C)cc(=O)oc12	140935	AWCCWCDWIYNGFG-ZDUSSCGKSA-N	301.386	3.572	10	50	DHCA	biogenic
O=C(NCc1ccc(N2CCCCC2)cc1)c1ccccc1F	10113092	DJSSBMILXPTLLS-UHFFFAOYSA-N	312.388	3.746	10	50	DHCA	
Cc1ccc(/C=C2\SC(=S)N(c3ccc(O)cc3)C2=O)o1	16677687	DCPAPEJRAZJIAR-JYRVWZFOSA-N	317.391	3.699	10	50	DHCA	
CCN1C(=O)/C(=C/c2c(C)[nH]c3ccccc23)SC1=S	1023100	PTOPTYYLWJIVMK-JYRVWZFOSA-N	302.424	3.697	10	50	DHCA	
CC/C=C/Cc1c(C)cc2c(c1O)C(=O)c1ccccc1C2=O	5231327	RCSRRISCWWNLJP-SNAWJCMRSA-N	306.361	3.985	10	50	DHCA	
CCC[C@@H]1Nc2c(C(=O)O)ccc([N+](=O)[O-])c2[C@@H]2C=CC[C@H]12	101164106	JXPZHPSWQBGGPV-UMNHJUIQSA-N	302.330	3.547	10	50	DHCA	
Cc1cc2c3c(c1)[C@@H]1C=CC[C@@H]1[C@H](C(=O)O)N3C[C@H]1CC=C[C@@H]21	101789046	MWQDELXFQPFTJG-DQQFRQOVSA-N	307.393	3.601	10	50	DHCA	
Oc1ccc(Br)cc1CN1CCc2ccccc2C1	23281656	ZGAFVYVCEKQUAZ-UHFFFAOYSA-N	318.214	3.713	10	50	DHCA	
CC[C@H](CO)N(Cc1ccsc1)Cc1cccc(C)c1O	55131958	DBNQVMSTHCGULK-MRXNPFEDSA-N	305.443	3.535	10	50	DHCA	
Cn1c(/C=C/c2cn(C)c3ccccc23)nc2ccccc2c1=O	3894043	YJAPKKCZHULBAA-VAWYXSNFSA-N	315.376	3.596	10	50	DHCA	
CCOC(=O)c1[nH]c2ccc(F)cc2c1/N=N/N1CCCCC1	406378	DIEOGFXADYMTGF-FMQUCBEESA-N	318.352	3.968	10	50	DHCA	
CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(O)c(Cl)c1	100147880	LEHBBKDPFOOCST-NTEUORMPSA-N	312.756	3.852	10	50	DHCA	
COCCCn1c(CCC(=O)O)ccc1-c1ccc(Cl)cc1	2890312	IJIDWRSVSIAXDF-UHFFFAOYSA-N	321.804	3.862	10	50	DHCA	
Oc1cc2c(cc1O)[C@@H](Cc1cccc3ccccc13)NCC2	33996156	YGCQFKVNIBDJFW-GOSISDBHSA-N	305.377	3.681	10	50	DHCA	
CN(C)c1ccc([C@@H](n2nnc3ccccc32)[Si](C)(C)C)cc1	195792086	KGSMLGYSMVGTSO-SFHVURJKSA-N	324.504	3.964	10	50	DHCA	
COc1cccc(CNc2ccc(Br)cc2)c1O	397764	WDTKTNHSIZBRRB-UHFFFAOYSA-N	308.175	3.775	10	50	DHCA	
CCOC(=O)c1ccccc1/N=N/Nc1ccc([N+](=O)[O-])cc1	4951235	ACWCSFYRERWPAG-UHFFFAOYSA-N	314.301	3.882	10	50	DHCA	
COc1cc([N+](=O)[O-])cc2c1N[C@H](c1ccccn1)[C@H]1CC=C[C@H]21	4450155	YHPMYMRNRYNJQI-DCGLDWPTSA-N	323.352	3.825	10	50	DHCA	
CC1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1ccccc1N(C)C	102148361	UJMBLKSACSFSIE-NRTINQSCSA-N	321.384	3.628	10	50	DHCA	
COc1ccc(O)c(CN2CC=C(c3ccc(F)cc3)CC2)c1	212282	IMCBBYYGRWFNMF-UHFFFAOYSA-N	313.372	3.829	10	50	DHCA	
O=C1c2ccccc2N[C@@H](c2ccccc2O)N1Cc1ccco1	53758	NFXIBJVSCBTWDW-GOSISDBHSA-N	320.348	3.752	10	50	DHCA	
Oc1ccccc1CN1CCc2onc(-c3cccc(F)c3)c2C1	67803640	PIPKFBMCJZHRCD-UHFFFAOYSA-N	324.355	3.745	10	50	DHCA	
CC(=O)N1N=C(c2ccccc2O)C[C@@H]1c1ccc(Cl)cc1	481193	CNKLGZVWUGSORN-MRXNPFEDSA-N	314.772	3.743	10	50	DHCA	
Cc1nc(N)sc1-c1csc(Nc2ccc(Cl)cn2)n1	613616	IGPJNIKLFFBVAA-UHFFFAOYSA-N	323.834	3.949	10	50	DHCA	aggregator
CC[C@@H](N[C@H](C)c1ccc(-n2ccnn2)cc1)c1ccccc1O	156938567	SXUGFGXPJAKYOX-RDTXWAMCSA-N	322.412	3.775	10	50	DHCA	
O=C(O)CCc1ccc(-c2ccccc2)n1-c1ccc(O)cc1	94928	ASVSBHMGHOYCLN-UHFFFAOYSA-N	307.349	3.867	10	50	DHCA	
CC(=O)N1N=C(c2cccc(Cl)c2)C[C@H]1c1ccccc1O	170620262	JGQLNJAJMLKPKM-INIZCTEOSA-N	314.772	3.743	10	50	DHCA	
Cc1ccc(S(=O)(=O)Nc2cc(C(C)C)c(O)cc2C)cc1	193472	ZXOFRJDBDUMWCO-UHFFFAOYSA-N	319.426	3.933	10	50	DHCA	
Oc1ccc(Cl)cc1CN1CCC(C2CCOCC2)CC1	15442178	AKWDBFFYONMKLI-UHFFFAOYSA-N	309.837	3.684	10	50	DHCA	
O=C(c1ccco1)c1coc2ccc(O)c(CN3CCCC3)c12	252491684	LQUYPNOFBGBRNP-UHFFFAOYSA-N	311.337	3.558	10	50	DHCA	biogenic
O=C1OC(c2ccc(F)cc2)=C/C1=C\c1ccc([N+](=O)[O-])cc1	465483	QOMVQFWGVXQADH-UKTHLTGXSA-N	311.268	3.715	10	50	DHCA	
CC(=O)Oc1c2c(cc3ccccc13)C(=O)c1ccccc1C2=O	4989641	XLCWBCVBEPWDEK-UHFFFAOYSA-N	316.312	3.541	10	50	DHCA	
O=C1c2ccccc2-c2onc3c(Br)cc(O)c1c23	262413	YSUPUSOINSMHJU-UHFFFAOYSA-N	316.110	3.507	10	50	DHCA	biogenic
Cc1ccc(C2=C/C(=C/c3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1	432682	QARZFYPEGTXAJL-GDNBJRDFSA-N	307.305	3.885	10	50	DHCA	
C[C@H]1CCCN(Cc2c(O)ccc3c2oc(=O)c2ccccc23)C1	13510944	KGRWBLYBFJAAAY-ZDUSSCGKSA-N	323.392	3.884	10	50	DHCA	
O=C(O)[C@@H]1Nc2c(cc(Cl)cc2C(F)(F)F)[C@H]2C=CC[C@@H]21	5888689	HOWILIPWDRIRMW-YVZVNANGSA-N	317.694	3.897	10	50	DHCA	
O=C1c2ccccc2-c2onc3c(Br)ccc1c23	361190	ACMDYJNWYBNUJJ-UHFFFAOYSA-N	300.111	3.802	10	50	DHCA	
CCCCN1C(=O)/C(=C2/C(=O)Nc3ccccc32)c2ccccc21	32687720	VIRCOZVGRFQQMS-ISLYRVAYSA-N	318.376	3.696	10	50	DHCA	
CC[C@H](N[C@H](CO)c1ccc(Cl)cc1)c1ccccc1O	225406343	OUERVNOWRXWZAM-JKSUJKDBSA-N	305.805	3.820	10	50	DHCA	
Oc1cc2c(cc1O)[C@H](Cc1cccc3ccccc13)NCC2	33996154	YGCQFKVNIBDJFW-SFHVURJKSA-N	305.377	3.681	10	50	DHCA	investigational
C[C@]12C(=O)C(=O)[C@]3(C)[C@H]4[C@H]5CCC[C@H]5[C@H]1[C@@H]4[C@@H]1[C@@H]2[C@@H]2CCC[C@H]2[C@H]13	257346580	UVLJRCWQJOYTNR-CIMIOOQRSA-N	324.464	3.735	10	50	DHCA	
CC[C@H](Nc1cnn(Cc2ccccn2)c1)c1ccccc1O	186355679	WNCQNQGJUBKWTI-KRWDZBQOSA-N	308.385	3.595	10	50	DHCA	
CN(Cc1cc[nH]n1)Cc1cc(-c2ccc(F)cc2)ccc1O	20109956	KGBYNQUEOSUBIY-UHFFFAOYSA-N	311.360	3.553	10	50	DHCA	
CCOc1cccc(CN2Cc3ccccc3O[C@H](C)C2)c1O	12149517	HLZDTVZEPZNWER-CQSZACIVSA-N	313.397	3.574	10	50	DHCA	
Oc1ccc(Cn2ccnc2-c2cc3ccccc3o2)c(O)c1	77471052	QDPNUPNVJOIJES-UHFFFAOYSA-N	306.321	3.756	10	50	DHCA	
C[C@@H](Cc1c[nH]c2ccccc12)NCc1ccc(N(C)C)cc1	188546	XKMJVNAGFRHSFM-HNNXBMFYSA-N	307.441	3.955	10	50	DHCA	
Cc1cc(C(=O)C(=O)O)c(C)n1-c1ccc(Cl)c(Cl)c1	3131325	VFSUSQCHONHNDV-UHFFFAOYSA-N	312.152	3.668	10	50	DHCA	
CCOc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)ccc1O	96786	DCKIRNZLXPEESL-WJDWOHSUSA-N	322.364	3.597	10	50	DHCA	
O=C1/C(=C/c2cccnc2)SC(=S)N1c1ccc(F)cc1	1761415	CKIPTIMZPQPLCL-JYRVWZFOSA-N	316.382	3.627	10	50	DHCA	
COc1cccc(CNc2nc3ccccc3n2C(C)C)c1O	464712	CFXRYLUCMISZTF-UHFFFAOYSA-N	311.385	3.944	10	50	DHCA	
CC[C@@H]1CCCCN1Cc1c(C)cc2oc(=O)cc(C)c2c1O	20412205	UEKOTCLFHBXMSZ-CQSZACIVSA-N	315.413	3.880	10	50	DHCA	biogenic
COc1ccc(N(CCN(C)C)Cc2ccc(Cl)s2)cc1	71769675	BQMWXTIDEUVCHS-UHFFFAOYSA-N	324.877	3.978	10	50	DHCA	
C[C@]12C(=O)C(=O)[C@]3(C)[C@H]4[C@H]5CCC[C@H]5[C@H]1[C@@H]4[C@@H]1[C@@H]2[C@H]2CCC[C@H]2[C@H]13	257346582	UVLJRCWQJOYTNR-NONOCMFVSA-N	324.464	3.735	10	50	DHCA	
COc1ccc(OC)c(/C=C2/C(=O)N(c3ccccc3)N=C2C)c1	4036974	FWTDLYKEXGDOTC-SFQUDFHCSA-N	322.364	3.510	10	50	DHCA	
CC1=NN(c2ccc(C)cc2)C(=O)C1=CNc1ccc(O)cc1C	1857524940	WILVXRKWFNRENY-UHFFFAOYSA-N	321.380	3.728	10	50	DHCA	
Cc1[nH]c2ccccc2c1/C=C/c1nc2ccccc2c(=O)n1C	3901124	FJASTKHLBQBUAF-VAWYXSNFSA-N	315.376	3.894	10	50	DHCA	
CN(CCc1ccccc1)[C@@H]1CCCN(Cc2ccccc2O)C1	20999769	OLGJDHJJXBUFCO-HXUWFJFHSA-N	324.468	3.531	10	50	DHCA	
COc1ccccc1/C=C1\SC(N2CCCCCC2)=NC1=O	88730	ZVZQDPWCEYBBLY-QINSGFPZSA-N	316.426	3.542	10	50	DHCA	
COc1ccccc1[C@@H](NC(C)=O)c1c(O)ccc2ccccc12	245350	ZYHJJJSGBCPPRP-HXUWFJFHSA-N	321.376	3.780	10	50	DHCA	
O=C1c2ccccc2C(=O)C1/C=C/c1ccc(-c2c[nH]cn2)cc1	215765881	PGNRDVWYHFRGIV-JXMROGBWSA-N	314.344	3.785	10	50	DHCA	
O=c1oc2c(CN3CCCC3)c(O)ccc2cc1-c1ccccc1	4353870	BWBFDBLAVCCXPV-UHFFFAOYSA-N	321.376	3.761	10	50	DHCA	aggregator,biogenic
CCc1c(C)c2ccc(O)c(CN3CCC[C@@H](C)C3)c2oc1=O	5072240	FNZSPKDCKZZAME-GFCCVEGCSA-N	315.413	3.601	10	50	DHCA	
O=C(CCc1ccccc1)NCc1ccc(N2CCCC2)cc1	10113505	BLWYYSXHIKQBLL-UHFFFAOYSA-N	308.425	3.536	10	50	DHCA	
O=C(N[C@@H](C(F)F)C1CCCCC1)N1Cc2cccc(O)c2C1	931978476	JMHAFYLITBJBDJ-OAHLLOKOSA-N	324.371	3.631	10	50	DHCA	
Oc1ccc(Br)cc1CNc1nc2ccccc2[nH]1	111412	CRRYESIQBMIMNT-UHFFFAOYSA-N	318.174	3.643	10	50	DHCA	
O=C1OC(c2ccc(F)cc2)=C/C1=C\c1ccccc1[N+](=O)[O-]	465587	BIEOCJDEXVJDCQ-UKTHLTGXSA-N	311.268	3.715	10	50	DHCA	
Oc1ccc2ccccc2c1[C@@H](c1ccccc1)N1CCOCC1	19335806	WESLOKYESXZJSF-OAQYLSRUSA-N	319.404	3.967	10	50	DHCA	
COc1ccccc1/C=C1/SC(=S)N(CC(C)C)C1=O	33384217	ZJUYPDFAFVHWMA-MDWZMJQESA-N	307.440	3.552	10	50	DHCA	
O=C(O)CCc1ccc(-c2ccc(F)cc2)n1Cc1ccco1	470123	JPHMJMCBMUYUOS-UHFFFAOYSA-N	313.328	3.953	10	50	DHCA	
CCN1C(=O)/C(=C2/Sc3ccccc3N2CC)SC1=S	100199224	FKHRDSDKJXQOAR-QBFSEMIESA-N	322.480	3.668	10	50	DHCA	
CC1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1ccccc1N(C)C	102148351	UJMBLKSACSFSIE-NHKNDPDJSA-N	321.384	3.628	10	50	DHCA	
CCN1C(=O)/C(=C/c2c(F)cccc2Cl)SC1=S	1181985	MJWAXXMZDSKUKM-POHAHGRESA-N	301.795	3.700	10	50	DHCA	
Cc1cccc([C@H]2CN(C)CCc3c2cc(O)c(O)c3Cl)c1	3996039	JXMYTVOBSFOHAF-OAHLLOKOSA-N	317.816	3.679	10	50	DHCA	biogenic,in-vitro
CC(=O)Nc1ccc(-n2c(C)cc3c2CC(C)(C)CC3=O)cc1	2561840	DENRBHTVXUVMMI-UHFFFAOYSA-N	310.397	3.899	10	50	DHCA	
O=C1/C(=C/c2ccccc2)SC(=S)N1Cc1ccco1	1450927	NYIMBDFFFNLOJU-LCYFTJDESA-N	301.392	3.681	10	50	DHCA	
Cc1ccc(/C=C2\SC(N3CCCCCC3)=NC2=O)cc1	13547386	HAMFMXZNSQFJLM-QINSGFPZSA-N	300.427	3.841	10	50	DHCA	
O=C1N=C(Nc2cccc(O)c2)S/C1=C\c1ccc(F)cc1	2369927	MZFBWBARGFEKJT-ZSOIEALJSA-N	314.341	3.614	10	50	DHCA	
O=c1c(Oc2ccc(Cl)cc2)coc2c(O)c(O)ccc12	2390756	KYPCCGYSEFBCGO-UHFFFAOYSA-N	304.685	3.650	10	50	DHCA	
COC(=O)c1sc2nc(-c3ccccc3)c3c(c2c1N)CCC3	1384128	KQNXTFDABFKKRO-UHFFFAOYSA-N	324.405	3.821	10	50	DHCA	
COc1ccc2ccccc2c1/C=C1\SC(=S)N(C)C1=O	974743	ZZQOYIHZYZAJLR-ZROIWOOFSA-N	315.419	3.679	10	50	DHCA	
Oc1ccc2nc(-c3ccccc3)[nH]c2c1CN1CCCCC1	1260963	FVHKIGHCUWTXCC-UHFFFAOYSA-N	307.397	3.921	10	50	DHCA	
Cc1ccccc1N1CC[C@H](CNCc2ccc3c(c2)CCO3)C1	952979466	ODPQAVLVEGDWCW-GOSISDBHSA-N	322.452	3.546	10	50	DHCA	
O=C(c1ccc2ccccc2c1)C1C(=O)c2ccccc2C1=O	100686555	DGCIBDJTZKBFBZ-UHFFFAOYSA-N	300.313	3.718	10	50	DHCA	
CC(C)(C)c1cc(CN2CCC[C@@H](O)C2)c(O)c(C(C)(C)C)c1	4988861	HGRBTDSPWFDKLU-MRXNPFEDSA-N	319.489	3.944	10	50	DHCA	
Oc1ccc(-c2cccnc2)cc1CNCCc1ccc(F)cc1	12244257	CQLOKKVRXHBMHW-UHFFFAOYSA-N	322.383	3.926	10	50	DHCA	
C[C@H]1CN(Cc2ccccc2O)Cc2cc(Cl)ccc2O1	12450831	PFOZERSECKHHIJ-LBPRGKRZSA-N	303.789	3.829	10	50	DHCA	
CN(C)Cc1c(O)ccc2oc(-c3ccccc3)c(C(=O)O)c12	98213433	APHKFUXLKUZGTJ-UHFFFAOYSA-N	311.337	3.565	10	50	DHCA	
Cc1cccc(Nc2nc(-c3sc(N)nc3C)cs2)n1	613552	YVRQKSOREGRFCC-UHFFFAOYSA-N	303.416	3.604	10	50	DHCA