smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)CC2=C1Nc1cc3c(cc1C2)OCO3	575440603	WSJXPCHKWQLCDN-OAQYLSRUSA-N	394.383	1.624	0	30	GDAC	
O=C1[C@@H]2CC=CC[C@H]2C(=O)N1c1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)n1	247713205	LKYSFJAHZIMQCE-KBUPBQIOSA-N	377.400	1.993	0	30	GDAC	
O=P(O)(O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2cc(Cl)c(Cl)cc21	5117018	XSKLIPONBPTDBE-DDHJBXDOSA-N	399.123	1.072	0	30	GDAC	
CCOC(=O)C1=C(C)N(C)C(=C2C(=O)N(CC)C(=S)N(CC)C2=O)S1	5650370	YTTIJYIEPFKITG-UHFFFAOYSA-N	383.495	1.667	0	30	GDAC	
CCCCN1Cc2c(n(CC(N)=O)c3cc(-c4ccccc4)nn3c2=O)C1=O	4333778	ZDDLJGFFLJCRSF-UHFFFAOYSA-N	379.420	1.404	0	30	GDAC	
O=S(=O)(NCCc1ccccn1)c1ccc(S(=O)(=O)N2CCCC2)cc1	1034819	FEUDGWXLAYIXTL-UHFFFAOYSA-N	395.506	1.387	0	30	GDAC	
COc1ccc([C@H]2OC[C@H]3O[C@H](OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3O2)cc1	95921516	IANFTPYXWSWHOA-QKDSSNGWSA-N	396.392	1.344	0	30	GDAC	
COCCOCCOCCOCCOCCOCCOCCOC(C)C	5760864	PDJGCYUIJQJQCO-UHFFFAOYSA-N	382.494	1.157	0	30	GDAC	
COc1cc2c(=O)n(C[C@H](O)CN3CCCC3)c(C)nc2c(OC)c1OC	39124386	PXAAOWYWNUZROE-CYBMUJFWSA-N	377.441	1.187	0	30	GDAC	
O=C(NCCOCCOCCN1C(=O)C=CC1=O)O[C@@H]1CC/C=C/CCC1	2265352304	AUPQOUYLZIFNML-XGBNDESESA-N	380.441	1.560	0	30	GDAC	
O=C1N[C@H]([C@@H]2CCCCN2Cc2ccccc2)N=C2[C@H]1C=NN2C1CCOCC1	216622847	PQYURWIRBUDGPO-HSALFYBXSA-N	395.507	1.992	0	30	GDAC	
O=C(CCN1CC1)OC[C@H]1[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C[C@H]1COC(=O)CCN1CC1	256329353	VRRNJLFFHFJMDT-GNHGWPCESA-N	390.524	1.783	0	30	GDAC	
N#Cc1ccccc1OC[C@H](O)CNCCN1C(=O)CN(c2ccccc2)C1=O	34331804	CIVKKIQJFGYIBN-GOSISDBHSA-N	394.431	1.356	0	30	GDAC	
O=C(O[C@H]1CN2CC[C@H](OC(=O)c3ccccc3)[C@@H]2[C@@H](O)[C@@H]1O)c1ccccc1	96331713	NJYWYCIETFVGQA-CENDIDJXSA-N	397.427	1.247	0	30	GDAC	
C/C=C(\C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@](O)(C(C)C)[C@@H](C)O)[C@H]12	33821035	MVWPTZQHBOWRTF-MVEITQORSA-N	381.469	1.190	0	30	GDAC	biogenic,in-vitro
CN(C[C@H]1[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C[C@H]1CN(C)C(=O)CCCO)C(=O)CCCO	267329121	RAZJLOFQMYPPNP-GNHGWPCESA-N	394.556	1.747	0	30	GDAC	
COC(=O)c1ccccc1S(=O)(=O)N1CCN(c2ccccc2OC)CC1	1036924	ABNYMMZLLLFDFN-UHFFFAOYSA-N	390.461	1.993	0	30	GDAC	
CN(C)S(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1-2	1041919	IVWVTYSNUWUBCB-UHFFFAOYSA-N	394.474	1.399	0	30	GDAC	
C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@]4(O)[C@@]3(CO[C@]4(O)CO)CC(=O)[C@@H]12	238790045	BTTWXBPIOAYEAW-GFGXPDGNSA-N	376.449	1.120	0	30	GDAC	
O=C(CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)Nc1ccc(F)cc1	35601039	CLBOMDWVCZVSAG-IBGZPJMESA-N	399.422	1.748	0	30	GDAC	
CC(C)C(=O)OC[C@@H]1O[C@H](n2ccc(=N)nc2O)[C@](C)(F)[C@@H]1OC(=O)C(C)C	504731808	MLESJYFEMSJZLZ-QRKZQPCCSA-N	399.419	1.461	0	30	GDAC	biogenic
Cc1ccc2c(c1)O[C@H]1[C@@H](NC(=O)CCN3CCN(C)CC3)C(=O)CC[C@@]21C	22463338	XWKSKMFJUOINIM-FKBYEOEOSA-N	385.508	1.499	0	30	GDAC	in-man
COC(=O)c1cccc([C@@]2(OCC(=O)O)CCN(C(=O)OC(C)(C)C)C2)n1	1565504790	KHZQTKRUFTWDDJ-GOSISDBHSA-N	380.397	1.806	0	30	GDAC	
O=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)Nc1ccc(F)cc1	35601037	CLBOMDWVCZVSAG-LJQANCHMSA-N	399.422	1.748	0	30	GDAC	
CCN(CC)CCNC(=O)c1cc(Cl)c(NS(=O)(=O)O)cc1OC	65747768	ZHMTXLHHLGRAPZ-UHFFFAOYSA-N	379.866	1.635	0	30	GDAC	in-vitro
O=C(NP(=O)(N1CC1)N1CC1)c1ccccc1I	95854794	WLEFRRNVWGUEIP-UHFFFAOYSA-N	377.122	1.760	0	30	GDAC	
C[C@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@H](O)[C@@H](O)[C@@H]1O	77918743	ZMYJTGDNFZJYFN-JFSZGPEGSA-N	392.633	1.790	0	30	GDAC	
O=C1NC(N[C@H](Cc2ccccc2)C(=O)O)=NC1=Cc1ccc2c(c1)OCO2	2265279443	DXGUAGSAYFYODF-OAHLLOKOSA-N	379.372	1.528	0	30	GDAC	
C#CCOCCOCCOCCOCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	116794418	TVRWKNZCQCLIJA-UHFFFAOYSA-N	397.384	1.615	0	30	GDAC	
C[C@@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@@H](O)[C@@H](O)[C@@H]1O	1319763	ZMYJTGDNFZJYFN-CVDZLSPRSA-N	392.633	1.790	0	30	GDAC	
Cc1ccc([C@]23Cn4cccc4C(=O)N2CCN3C(=O)c2conc2C)cn1	118670668	KUDXTBCRESIJFH-FQEVSTJZSA-N	377.404	1.953	0	30	GDAC	
C/C=C(\C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@](O)(C(C)C)[C@@H](C)O)[C@@H]12	604936625	MVWPTZQHBOWRTF-RSLJLKSSSA-N	381.469	1.190	0	30	GDAC	biogenic
COC(=O)c1cnc(NNS(=O)(=O)c2ccccc2)nc1C(F)(F)F	1027903	IRNJURKZUGXSAP-UHFFFAOYSA-N	376.316	1.587	0	30	GDAC	
O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(N2CCOCC2)nc1	20223706	SDZUGAPPGVWSMX-UHFFFAOYSA-N	377.422	1.125	0	30	GDAC	
COc1ccc(/C=C/c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c(Cl)c1OC	33984754	NRTDUBYEUVUYIX-SOFGYWHQSA-N	376.800	1.801	0	30	GDAC	
Cc1[nH]c(=O)[nH]c(=O)c1NC(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1	107115796	DSPVUYGCEHJBNT-UHFFFAOYSA-N	393.450	1.017	0	30	GDAC	
Cc1cc(=O)n(C)c2cc3c(cc12)c(COC(=O)CCC(=O)O)cc(=O)n3C=O	3638244	XGSMZMKNFPOBKN-UHFFFAOYSA-N	398.371	1.108	0	30	GDAC	
CCNc1nc(SCC(=O)NC(=O)NC)nc2sc3c(c12)CCN(C)C3	20432224	ZQHOPEWDJZDXCF-UHFFFAOYSA-N	394.526	1.659	0	30	GDAC	
CCOC(=O)CNC(=O)[C@H](CCSC)NC(=O)c1cccnc1SC	4344822	KVURFIDYUGZTLG-LBPRGKRZSA-N	385.511	1.334	0	30	GDAC	
COC(=O)[C@H]1C[C@@H](O)CN1C1=NC(=O)C(=Cc2ccc(SC)cc2)S1	4038026	URWKYFBQBLGFOS-DGCLKSJQSA-N	378.475	1.987	0	30	GDAC	
CCCOC[C@H](CN1C(=O)NC(=O)[C@@](CC)(c2ccccc2)C1=O)OC(N)=O	5648018	LWHWYRYDXGQYHF-IFXJQAMLSA-N	391.424	1.303	0	30	GDAC	
CCOC(=O)NC(=O)c1cn(Cc2ccco2)c(=O)n(Cc2ccccc2)c1=O	1039292	HMJUVMOGHHUVRC-UHFFFAOYSA-N	397.387	1.586	0	30	GDAC	
CCCN1C(=O)C2=NC(c3ccccc3)=N[C@@]2(OCC(=O)O)N(CCC)C1=O	223748095	BGOZXOUFXPJRFP-LJQANCHMSA-N	386.408	1.727	0	30	GDAC	
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@H]3OC(=O)O[C@H]32)cc1F	44699393	VTAMAYSBXXKQPB-UORFTKCHSA-N	385.348	1.942	0	30	GDAC	in-vitro
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSCC(=O)O)cc2)no1	8626505	WZLLPSNZUWZWMN-UHFFFAOYSA-N	385.423	1.540	0	30	GDAC	
CC[C@@]1(c2ccccc2)C(=O)NC(=O)N(C[C@H](COC(C)C)OC(N)=O)C1=O	5651636	RSWUEFBKBZJRRV-AUUYWEPGSA-N	391.424	1.302	0	30	GDAC	
CN1c2ccccc2[C@H](OCCN2CCNCC2)c2ccccc2S1(=O)=O	33894866	MZHAKRBWNZMIEC-FQEVSTJZSA-N	387.505	1.836	0	30	GDAC	
CNCCNS(=O)(=O)c1ccc(N2C(=O)CC3(CCCC3)C2=O)c(Cl)c1	4299602	BOYWOYQFPWWREA-UHFFFAOYSA-N	399.900	1.661	0	30	GDAC	
Nc1cc(Cl)c(S(N)(=O)=O)cc1S(=O)(=O)NCc1ccccc1	1036927	PJWMRHGNJWNXFY-UHFFFAOYSA-N	375.859	1.048	0	30	GDAC	
CN1CCN(S(=O)(=O)c2ccc(CNC(=O)c3ccccc3)s2)CC1	35590089	IZPCDKCYKRZFHD-UHFFFAOYSA-N	379.507	1.614	0	30	GDAC	
Nc1nc(N2CCOCC2)ncc1S(=O)(=O)c1ccc(C(F)(F)F)cn1	1038486	XOGVTLPMIIOYCV-UHFFFAOYSA-N	389.359	1.142	0	30	GDAC	
COC(=O)[C@@H]1C[C@@H](O)CN1C1=NC(=O)C(=Cc2ccc(SC)cc2)S1	4038021	URWKYFBQBLGFOS-YPMHNXCESA-N	378.475	1.987	0	30	GDAC	
CC(C)(O)C(C)(C)OB(O)c1ccc(N2CCN(Cc3ccccc3)CC2)nc1	263583945	FYVJXFDOHCZPGP-UHFFFAOYSA-N	397.328	1.657	0	30	GDAC	
Cn1c(=O)[nH]c2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c21	113254803	CAIIQYLLHWTWLI-UHFFFAOYSA-N	390.382	1.838	0	30	GDAC	in-vitro
COC(=O)c1cccc([C@]2(OCC(=O)O)CCN(C(=O)OC(C)(C)C)C2)n1	1565504791	KHZQTKRUFTWDDJ-SFHVURJKSA-N	380.397	1.806	0	30	GDAC	
COC(=O)CC(=O)N[C@@H](CSC(=O)Nc1ccc(Cl)cc1)C(=O)OC	3127050	MXPQGTWCRDYVSW-NSHDSACASA-N	388.829	1.826	0	30	GDAC	
COC[C@@H](C)NS(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1	12947866	WDYUYBZHBTUSFH-SECBINFHSA-N	392.264	1.853	0	30	GDAC	in-vitro
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@H]3OC(=O)O[C@@H]32)cc1F	38600265	VTAMAYSBXXKQPB-GMTLJSCSSA-N	385.348	1.942	0	30	GDAC	in-vitro
O=C(O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O	4212489	UVAUYSRYXACKSC-ULQDDVLXSA-N	389.452	1.117	0	30	GDAC	in-man
O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)n1	17857498	LKYSFJAHZIMQCE-NMWPEEMBSA-N	377.400	1.993	0	30	GDAC	
Cn1nc(-c2ccccc2)cc1NC(=O)CN1C(=O)c2ccccc2S1(=O)=O	1034374	ODELJQMFGXBHKX-UHFFFAOYSA-N	396.428	1.870	0	30	GDAC	
COC(=O)[C@](C1CCCCC1)(N(C(=O)CN)C(=O)c1cnccn1)C(C)(C)C	2265332630	CQMUJDMUKUBYRY-FQEVSTJZSA-N	390.484	1.942	0	30	GDAC	
CC(C)NC[C@H](O)COc1cccc(OC[C@@H](O)CNC(C)C)c1[C@H](C)O	606512498	WHMVLCDCUDMRPR-ULQDDVLXSA-N	384.517	1.215	0	30	GDAC	
O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	31439204	DCSVEDZIOSFADB-AWEZNQCLSA-N	375.293	1.634	0	30	GDAC	
O=C1NC(N[C@@H](Cc2ccccc2)C(=O)O)=NC1=Cc1ccc2c(c1)OCO2	2265279442	DXGUAGSAYFYODF-HNNXBMFYSA-N	379.372	1.528	0	30	GDAC	
O=C1NC(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccc(F)cc3F)cc2)N1	2152067	IBLLLBVKWOGDOM-QPEQYQDCSA-N	380.328	1.913	0	30	GDAC	
O=P(O)(O)O[C@@H]([C@H](Cn1cncn1)c1ccc(F)cc1F)n1cncn1	72194418	PNMUSHBRCLLUDK-YPMHNXCESA-N	386.255	1.240	0	30	GDAC	
O=C1[C@H]2[C@H]3CC[C@H](C3)[C@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1	1851395	CEIJFEGBUDEYSX-USTZCAOPSA-N	383.496	1.410	0	30	GDAC	in-vitro
COc1cc(O)c2c(c1)[C@H](O)[C@H](O)C[C@@H]1O[C@@H]1C(=O)/C=C\C[C@H](C)OC2=O	148921614	HDZUUVQEDFZKAX-RUHAHBEWSA-N	378.377	1.027	0	30	GDAC	
CCOC(=O)C1(c2ccc(B(O)OC(C)(C)C(C)(C)O)cc2)CCOCC1	2265362265	ZTXIQEGSVZSJJQ-UHFFFAOYSA-N	378.274	1.552	0	30	GDAC	
CCCN1C(=O)C2=NC(c3ccccc3)=N[C@]2(OCC(=O)O)N(CCC)C1=O	223748033	BGOZXOUFXPJRFP-IBGZPJMESA-N	386.408	1.727	0	30	GDAC	
Cc1ccc([C@@]23Cn4cccc4C(=O)N2CCN3C(=O)c2conc2C)cn1	118673366	KUDXTBCRESIJFH-HXUWFJFHSA-N	377.404	1.953	0	30	GDAC	
COC(=O)c1ccc(S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)n1C	4324574	VWYQSTPRUSROQC-UHFFFAOYSA-N	391.493	1.755	0	30	GDAC	
CN(C[C@@H]1[C@H](CN(C)C(=O)CCCO)C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12)C(=O)CCCO	267329117	RAZJLOFQMYPPNP-FBPXHOSASA-N	394.556	1.747	0	30	GDAC	
c1ccc2c(c1)CCCN2c1nc(N2CCOCC2)nc(N2CCOCC2)n1	1026850	WCAYQYDRLPZZJH-UHFFFAOYSA-N	382.468	1.629	0	30	GDAC	
O=C(CCN1CC1)OC[C@@H]1[C@H](COC(=O)CCN2CC2)C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12	141893422	VRRNJLFFHFJMDT-FBPXHOSASA-N	390.524	1.783	0	30	GDAC	
CCNC(=N)Nc1nc2c(c(N3CCOCC3)n1)CN(CCc1ccccc1)C2	536554709	WDMDNJHZOFWWEI-UHFFFAOYSA-N	395.511	1.828	0	30	GDAC	
CCOC(=O)CNC(=O)[C@@H](CCSC)NC(=O)c1cccnc1SC	4344821	KVURFIDYUGZTLG-GFCCVEGCSA-N	385.511	1.334	0	30	GDAC	
Cc1ccc(C(=O)Cn2c(N3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1	33638374	MVZXMWYBZYFGGX-UHFFFAOYSA-N	395.463	1.615	0	30	GDAC	
CS(=O)(=O)N1CCC[C@@H]1C(=O)NCc1ncc(C(F)(F)F)cc1Cl	1076145264	MRNVSONKXPSINY-LLVKDONJSA-N	385.795	1.794	0	30	GDAC	
COC(=O)C1=C(Nc2ccccc2NS(=O)(=O)c2cn(C)cn2)CSC1	1032497	RWVGXOFUXBRKBW-UHFFFAOYSA-N	394.478	1.807	0	30	GDAC	
O=C(O)CSCC(=O)N1CCN(c2nc(-c3ccccc3)ns2)CC1	1028150	DVKDYVRHRUNVAO-UHFFFAOYSA-N	378.479	1.672	0	30	GDAC	
C[S@](=O)c1ccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)cc1	1040047	BZQNCSKSZIWWHY-HHHXNRCGSA-N	380.429	1.661	0	30	GDAC	
CCOC(=O)C=C1SCC(=O)N1Cc1cc([N+](=O)[O-])cc2c1OCOC2	4218327	IUEHSZNRMZSMGC-UHFFFAOYSA-N	380.378	1.941	0	30	GDAC	
O=P(O)(O)O[C@H]([C@@H](Cn1cncn1)c1ccc(F)cc1F)n1cncn1	72194421	PNMUSHBRCLLUDK-WCQYABFASA-N	386.255	1.240	0	30	GDAC	
CC(=O)Nc1cccc(OCCCNS(=O)(=O)c2cccc3nonc23)c1	4324721	SCIIJXKEGMYAME-UHFFFAOYSA-N	390.421	1.929	0	30	GDAC	
CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C[C@@H](O)[C@@H](O)CCCC(=O)O	33954674	SAAOVBGAFHJPIF-CWAKKXHSSA-N	388.501	1.209	0	30	GDAC	endogenous,in-man
O=C(CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)Nc1ccccc1	35601033	BBIZIAHJIDBTQR-IBGZPJMESA-N	381.432	1.609	0	30	GDAC	
C[C@]12C[C@H](c3ccoc3)OC(=O)[C@@H]1CC(=O)[C@@]1(O)[C@H]2C[C@@H](O)C[C@H]1C(=O)O	1615813730	VFBSFVHKKKXNHM-IGMMQKOLSA-N	378.377	1.066	0	30	GDAC	biogenic
COC(=O)[C@@](C1CCCCC1)(N(C(=O)CN)C(=O)c1cnccn1)C(C)(C)C	238791041	CQMUJDMUKUBYRY-HXUWFJFHSA-N	390.484	1.942	0	30	GDAC	
CN(C)c1ccc(C(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccc(F)cc2)cc1	1033352	OZXGJDCZFFKIFV-GOSISDBHSA-N	398.438	1.861	0	30	GDAC	
Cc1nn(-c2ccccc2)nc1CNS(=O)(=O)c1ccc2c(c1)N(C)CCO2	26377456	MPNCEMLLUYMIFN-UHFFFAOYSA-N	399.476	1.883	0	30	GDAC	
CNC(=O)CCN(Cc1ccco1)S(=O)(=O)c1ccc(OC)c(OC)c1	4363848	ZFFHHDHVYNVXRA-UHFFFAOYSA-N	382.438	1.624	0	30	GDAC	
CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21	72266930	SNKSKPUHLBTLMI-SDBHATRESA-N	383.836	1.100	0	30	GDAC	
COc1ccc(OC[C@H](O)CNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1	1032842	KYCXJGCRVVPCJS-OAHLLOKOSA-N	394.449	1.372	0	30	GDAC	
COc1cc(O)c2c(c1)[C@H](O)[C@H](O)C[C@@H]1O[C@H]1C(=O)/C=C\C[C@H](C)OC2=O	148922023	HDZUUVQEDFZKAX-UGEVGEQCSA-N	378.377	1.027	0	30	GDAC	
Cn1c(C(=O)O)ccc1S(=O)(=O)N(Cc1ccccn1)Cc1ccccn1	1029758	DKVVGTAEPRLUQR-UHFFFAOYSA-N	386.433	1.904	0	30	GDAC	
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@]2(C)[C@@]1(O)C(=O)CO	38611854	NMNNKCZINHXRCS-LWQOSQCCSA-N	390.451	1.912	0	30	GDAC	
CC(C)(C)OC(=O)NCCOc1cccc(B(O)OC(C)(C)C(C)(C)O)c1	504634857	YWWZQQSCNSYPQC-UHFFFAOYSA-N	381.278	1.844	0	30	GDAC	
O=C1CC[C@@H](C(=O)OCC(Br)(Br)Br)N1	33986564	NSUUOPICYTUVAM-BYPYZUCNSA-N	393.857	1.647	0	30	GDAC	
COC(=O)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF	28263624	DPHACENAZHGWHS-YOEHRIQHSA-N	396.415	1.524	0	30	GDAC	
CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C[C@@H](O)[C@H](O)CCCC(=O)O	5820802	SAAOVBGAFHJPIF-IXPRNCCBSA-N	388.501	1.209	0	30	GDAC	endogenous,in-man
COc1c(-c2csc([C@H](O)CCC(C)(C)O)n2)nc(C(N)=O)c(O)c1OC	2004001	XOGKIJDMWFVEFA-SECBINFHSA-N	397.453	1.611	0	30	GDAC	biogenic
OCc1cc(I)c(I)cc1CO	21997842	CRTAWVMSVITSOM-UHFFFAOYSA-N	389.958	1.880	0	30	GDAC	
Cn1ncc2c(c(S(=O)(=O)Cc3ccc(Cl)cc3Cl)nn2C)c1=O	1046975	PSOSKLKCNQYNJT-UHFFFAOYSA-N	387.248	1.948	0	30	GDAC	
CC(=O)O[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OC(C)=O)[C@H]1OC(C)=O	39141784	MMMFFJBLSNOZRA-ZBLLQYKHSA-N	394.376	1.252	0	30	GDAC	
COCCN1CCOc2c1cnn1c(-c3ccc4cccc(N)c4n3)nnc21	2048485857	DQRKUCREDDXJQC-UHFFFAOYSA-N	377.408	1.767	0	30	GDAC	
CC[C@H](C)[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)O	4899821	AMALWJTXQRCTGO-XEZPLFJOSA-N	393.440	1.033	0	30	GDAC	
COc1cc(O)c2c(c1)[C@H](O)[C@H](O)C[C@@H]1O[C@H]1C(=O)/C=C\C[C@@H](C)OC2=O	148921808	HDZUUVQEDFZKAX-YLVYFDBJSA-N	378.377	1.027	0	30	GDAC	
O=C(N[C@@H]1CCS(=O)(=O)C1)C1CCN(c2nccc(C(F)(F)F)n2)CC1	4324754	CQRKODOUKGSMTD-LLVKDONJSA-N	392.403	1.015	0	30	GDAC	
OC[C@H]1O[C@@H](n2cc(I)c3c(Cl)ncnc32)C[C@@H]1O	34517284	IBTCDOMWNGACAS-XLPZGREQSA-N	395.584	1.330	0	30	GDAC	
CCN(CC)C[C@H](O)COCCCCCCOC[C@@H](O)CN(CC)CC	5848343	XPCXQFVTNPFNDC-PMACEKPBSA-N	376.582	1.985	0	30	GDAC	
CCOC(=O)C1=NN[C@]2(c3ccccc3)C(=O)N(c3cccc(OC)c3)C(=O)[C@H]12	4664147	LGQRGVYIYKSPAI-KKSFZXQISA-N	393.399	1.602	0	30	GDAC	
COC(=O)c1ccc(C(=O)c2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)OC	204987423	RNPYJXYCNCAALG-UHFFFAOYSA-N	386.312	1.887	0	30	GDAC	
O=[S@]1[C@H]2CC[C@H]1[C@H](N1CCOCC1)CC/C=C/CC[C@@H]2N1CCOCC1	2265383482	OREAGBASRSWWGD-QSGAZKIQSA-N	382.570	1.798	0	30	GDAC	
CC[C@H](COC(C)=O)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1	1044306	UUOIOFDCNXIEAQ-OAHLLOKOSA-N	399.451	1.236	0	30	GDAC	
CCOC(=O)CSC1=NC(=Cc2ccc(-n3cncn3)cc2)C(=O)N1C(C)=O	2265276320	STTFMIKZFVMWJL-UHFFFAOYSA-N	399.432	1.649	0	30	GDAC	
CC[C@]1(c2ccccc2)C(=O)NC(=O)N(C[C@@H](COC(C)C)OC(N)=O)C1=O	5651311	RSWUEFBKBZJRRV-LIRRHRJNSA-N	391.424	1.302	0	30	GDAC	
Cn1cc(CCNC(=O)Cn2c(O)nc3ccccc3c2=O)c2ccccc21	888090627	LIGPWTHNLBQVIX-UHFFFAOYSA-N	376.416	1.953	0	30	GDAC	
CC(C)(O)C(C)(C)OB(O)c1cc(Br)cnc1Br	199178558	JSFCYZANMPEWQW-UHFFFAOYSA-N	380.873	1.860	0	30	GDAC	
COC(=O)[C@H]1C[C@H](O)CN1C1=NC(=O)C(=Cc2ccc(SC)cc2)S1	4038015	URWKYFBQBLGFOS-WCQYABFASA-N	378.475	1.987	0	30	GDAC	
Cc1ccc(S(=O)(=O)N2CC=C(B(O)OC(C)(C)C(C)(C)O)CC2)cc1	200308490	LZXRSUIMRNKKSG-UHFFFAOYSA-N	381.303	1.902	0	30	GDAC	
O=C1OCc2ccc(NS(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)cc21	1032489	ZZBAZFUFBAJNNS-UHFFFAOYSA-N	386.385	1.811	0	30	GDAC	
Cc1c(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)cccc1[S@@](C)=O	1040201	GOCVNDBUIWVJBN-NDEPHWFRSA-N	394.456	1.970	0	30	GDAC	
O=S1[C@H]2CC[C@H]1[C@@H](N1CCOCC1)CC/C=C/CC[C@@H]2N1CCOCC1	2265383480	OREAGBASRSWWGD-NOXBIZALSA-N	382.570	1.798	0	30	GDAC	
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H]3OC(=O)O[C@@H]32)cc1F	38600268	VTAMAYSBXXKQPB-HFHAKLMTSA-N	385.348	1.942	0	30	GDAC	in-vitro
O=C1C(=O)N(c2cnccn2)CCN1Cc1ccc(Nc2ncccn2)cc1	33874767	KXVRBMYLZJFTAO-UHFFFAOYSA-N	375.392	1.386	0	30	GDAC	
CC(C)(C)OC(=O)CN1C(=O)c2ccc(Br)cc2S1(=O)=O	804920848	UPNCHQAAOZQEIG-UHFFFAOYSA-N	376.228	1.935	0	30	GDAC	
O=[S@@]1[C@H]2CC[C@@H]1[C@H](N1CCOCC1)CC/C=C\CC[C@@H]2N1CCOCC1	2265383470	OREAGBASRSWWGD-CUZZGBCFSA-N	382.570	1.798	0	30	GDAC	
O=C(NC[C@@H]1CN(Cc2ccccc2)CCO1)c1ccc(N2CCOCC2)nc1	20223750	YPPOMKOXHOQTCK-HXUWFJFHSA-N	396.491	1.549	0	30	GDAC	
NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc2ccccc2c1	4899780	HTYMMICSVLHGRB-PMACEKPBSA-N	399.539	1.848	0	30	GDAC	
C/C=C(\C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@](O)(C(C)C)[C@H](C)O)[C@@H]12	33832900	MVWPTZQHBOWRTF-TXDATUBQSA-N	381.469	1.190	0	30	GDAC	biogenic
O=P(O)(O)O[C@@H]([C@@H](Cn1cncn1)c1ccc(F)cc1F)n1cncn1	72194419	PNMUSHBRCLLUDK-AAEUAGOBSA-N	386.255	1.240	0	30	GDAC	
CCOC(=O)C(=CNc1ccc(OC)c(C(=O)OC)c1OC)C(=O)OCC	2157767	XCOPSXBDLHMVLW-UHFFFAOYSA-N	381.381	1.912	0	30	GDAC	
CN(C[C@@]1(C)CCCO1)S(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1	2029526	SMNOERSLNYGGOU-CYBMUJFWSA-N	382.891	1.177	0	30	GDAC	biogenic,in-man
C[S@](=O)c1ccccc1-n1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]cnc21	840309	KOUJYJAPERAHHS-MUUNZHRXSA-N	398.419	1.800	0	30	GDAC	
CN1C(=O)[C@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21	220810280	LYPAFUINURXJSG-CQSZACIVSA-N	377.404	1.549	0	30	GDAC	
C[S@@](=O)c1ccccc1-n1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]cnc21	3821967	KOUJYJAPERAHHS-NDEPHWFRSA-N	398.419	1.800	0	30	GDAC	
C[C@@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@H](O)[C@@H](O)[C@@H]1O	104841944	ZMYJTGDNFZJYFN-DJONMEEGSA-N	392.633	1.790	0	30	GDAC	
CC(=NNc1ncc(C(F)(F)F)cc1Cl)c1cn(C)c(=O)n(C)c1=O	4073632	YLTVOGGJEUKYJR-UHFFFAOYSA-N	375.738	1.987	0	30	GDAC	
CCOC(=O)C1=NN[C@]2(c3ccccc3)C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]12	4664151	LGQRGVYIYKSPAI-IERDGZPVSA-N	393.399	1.602	0	30	GDAC	
CCOC(=O)CC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1OC)C(=O)OCC	137216616	ZALVLDIVTNQXQH-ZDUSSCGKSA-N	382.369	1.608	0	30	GDAC	
O=C(NC[C@H]1CN(Cc2ccccc2)CCO1)c1ccc(N2CCOCC2)nc1	20223752	YPPOMKOXHOQTCK-FQEVSTJZSA-N	396.491	1.549	0	30	GDAC	
CCCc1cnc(N2CCN(CC(=O)Nc3ccc4c(c3)OCCO4)CC2)nc1	59595165	GXUKPGAKJDHJOS-UHFFFAOYSA-N	397.479	1.961	0	30	GDAC	
CCN1C[C@]2(C)CC[C@H](O)[C@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@](O)([C@H](C[C@H]23)[C@@H]14)[C@H]5[C@H]6O	1775937547	HKQZUYOVMYOFIT-JXBPKHJTSA-N	377.525	1.251	0	30	GDAC	
COc1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](OCc3ccccc3)[C@@H]2O)cc1	72099129	CZPFTCBIXZWFIZ-VYJAJWGXSA-N	376.405	1.098	0	30	GDAC	
CC(C)(C)OC(=O)N1CCc2ncc(B(O)OC(C)(C)C(C)(C)O)cc2C1	1081098313	JTKNASCQUZOZHB-UHFFFAOYSA-N	378.278	1.628	0	30	GDAC	
COC(=O)[C@@H]1C[C@H](O)CN1C1=NC(=O)C(=Cc2ccc(SC)cc2)S1	4038004	URWKYFBQBLGFOS-AAEUAGOBSA-N	378.475	1.987	0	30	GDAC	
C[S@@](=O)c1ccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)cc1	4344954	BZQNCSKSZIWWHY-MHZLTWQESA-N	380.429	1.661	0	30	GDAC	
COC(=O)c1cccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)c2ccccc2)c1	1033938	IKHVHTGELBSGAU-KRWDZBQOSA-N	395.415	1.443	0	30	GDAC	
C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)O	2384804	LKRYTYVDKGHSPS-GUYCJALGSA-N	386.404	1.819	0	30	GDAC	
CC1(C)S[C@@H]2[C@H](NC(=O)c3ccc(Br)o3)C(=O)N2[C@H]1C(=O)O	5496966	MMXHZLKLPBPXIK-VHSKPIJISA-N	389.227	1.287	0	30	GDAC	
Cc1ccc(C(=O)O)cc1-n1c(=O)n(Cc2ccccc2)c(=O)c2[nH]cnc21	1040176	VVGDHTPZPTUNKG-UHFFFAOYSA-N	376.372	1.930	0	30	GDAC	
CN(C[C@@H]1C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2[C@H]1CN(C)C(=O)CCCO)C(=O)CCCO	267329125	RAZJLOFQMYPPNP-QWQPUNKNSA-N	394.556	1.747	0	30	GDAC	
COc1cc(C=c2sc3nc4ccccc4c(=O)n3c2=O)cc(OC)c1OC	1082839038	DHILPZIAVDNIAD-UHFFFAOYSA-N	396.424	1.843	0	30	GDAC	
NS(=O)(=O)c1ccc(N2CN(c3ccccc3)CC2=O)c(Br)c1	2004651	MTXWZJHMIVGULX-UHFFFAOYSA-N	396.266	1.907	0	30	GDAC	
CC(C)(C)OC(=O)N1C[C@@H](N2CCNCC2)C[C@@H]1C(=O)N1CCC(F)(F)C1	213701458	NEYBZYHUJLJPLN-UONOGXRCSA-N	388.459	1.137	0	30	GDAC	
NC1=NCC(C2=CCNC(=O)c3[nH]c(Br)c(Br)c32)=N1	238790381	JZEWLQPTLBCCHK-UHFFFAOYSA-N	387.035	1.436	0	30	GDAC	
C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@]2(C)[C@@]1(O)C(=O)CO	38635249	NMNNKCZINHXRCS-MIKKIGMBSA-N	390.451	1.912	0	30	GDAC	
O=[S@@]1[C@H]2CC[C@@H]1[C@H](N1CCOCC1)CC/C=C\CC[C@H]2N1CCOCC1	2265383478	OREAGBASRSWWGD-JFHGOYEESA-N	382.570	1.798	0	30	GDAC	
CCOC(=O)NC(=O)c1cn(Nc2ccccc2C(F)(F)F)c(=O)[nH]c1=O	1039855	XZJQAXIKAWSNRZ-UHFFFAOYSA-N	386.286	1.317	0	30	GDAC	
CC(C)(C)OC(=O)NCCCC[C@H](N)C(=O)N1CCN(c2ccncc2)CC1	35878545	QUIKTEVVVMAOHF-KRWDZBQOSA-N	391.516	1.753	0	30	GDAC	
COc1ccc([C@@H]2OC[C@H]3O[C@H](OC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3O2)cc1	95921517	IANFTPYXWSWHOA-RRQVMCLOSA-N	396.392	1.344	0	30	GDAC	
O=C(Cn1nc2sc3ccccc3n2c(=O)c1=O)NC(=O)Nc1ccccc1	1036193	NCCVIVBPNUHOEC-UHFFFAOYSA-N	395.400	1.419	0	30	GDAC	
C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@]4(O)[C@](O)(CO)OC[C@]34CC(=O)[C@@H]12	238790046	BTTWXBPIOAYEAW-STONVDNHSA-N	376.449	1.120	0	30	GDAC	
CC(C)(C)OC(=O)N1CCN(c2ccc3ncn(CC(=O)O)c(=O)c3c2)CC1	16697268	ABVMZUQYWFDMMH-UHFFFAOYSA-N	388.424	1.538	0	30	GDAC	
COc1ccc(Cn2c(=O)c3[nH]cnc3n(-c3ccccc3OC)c2=O)cc1	1040265	OBDHSKNSACBFJV-UHFFFAOYSA-N	378.388	1.941	0	30	GDAC	
CCOC(=O)C(Cc1cc(F)cc2c1OCOC2)(NC(C)=O)C(=O)OCC	4334870	IIRIQCMAXMPBHO-UHFFFAOYSA-N	383.372	1.236	0	30	GDAC	
O=C(O)COCNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21	1772768894	LIBCNUNKCWYZAX-UHFFFAOYSA-N	384.388	1.700	0	30	GDAC	
NC(=O)[C@]1(Cl)[C@@]2(Cl)C=C[C@@](Cl)(C2(Cl)Cl)[C@@]1(Cl)C(N)=O	101153626	NUWGHXFZRLXKOI-XAMCCFCMSA-N	386.877	1.625	0	30	GDAC	
O=C(N[C@H]1CCS(=O)(=O)C1)C1CCN(c2nccc(C(F)(F)F)n2)CC1	4324755	CQRKODOUKGSMTD-NSHDSACASA-N	392.403	1.015	0	30	GDAC	
CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCN1CCOCC1	19880170	NECIMFVDPWSQCA-SFHVURJKSA-N	389.496	1.797	0	30	GDAC	
CC(C)O[C@@H](c1ccccc1)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	96328951	QWTUSCVAJLPFTN-ZHEXZJMTSA-N	385.424	1.194	0	30	GDAC	
Cc1nn(C)c(N2CCOCC2)c1-c1noc(C)c1C(=O)NCC(F)(F)F	1615773683	JGDQPXLRTOUTLD-UHFFFAOYSA-N	387.362	1.821	0	30	GDAC	
Cc1nc(-c2ccc3c(c2)CCO3)sc1C(=O)N[C@@H]1CCS(=O)(=O)C1	4324822	KDQKQKFGNRLSKF-CYBMUJFWSA-N	378.475	1.970	0	30	GDAC	
COC(=O)CC(=O)N[C@H](CSC(=O)Nc1ccc(Cl)cc1)C(=O)OC	4362602	MXPQGTWCRDYVSW-LLVKDONJSA-N	388.829	1.826	0	30	GDAC	
O=C(CSc1n[nH]c(=O)n1-c1cccnc1)c1ccc(N2CCOCC2)cc1	1034334	BLQWZVABAMZQRM-UHFFFAOYSA-N	397.460	1.767	0	30	GDAC	
CCCc1cnc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCO4)CC2)nc1	1031066	PFFUAXMLQQUHME-UHFFFAOYSA-N	388.493	1.875	0	30	GDAC	
CN(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1cnn(C)c(=O)c1Cl	1023786	RHQNQTUHALINLV-UHFFFAOYSA-N	396.778	1.782	0	30	GDAC	
CNS(=O)(=O)c1ccc(O)c(/N=N/[C@H](C(C)=O)C(=O)Nc2ccccc2)c1	111398141	JDADFXDXAQJCDH-FVGNFYTDSA-N	390.421	1.980	0	30	GDAC	
CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1)C(N)=O	2560877	VSPRQNHBTOQFMW-ROUUACIJSA-N	383.448	1.359	0	30	GDAC	
COC(=O)CNC(=O)[C@H](Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)OC	45235640	JXXZAVLGONRUOY-OALUTQOASA-N	398.459	1.261	0	30	GDAC	
O=C(CSc1nnnn1-c1ccc(O)cc1)N1CCN(c2ccccc2)CC1	1025413	CWZHQHPJOJFKTL-UHFFFAOYSA-N	396.476	1.809	0	30	GDAC	
CCN(CC)C[C@@H](O)COCCCCCCOC[C@H](O)CN(CC)CC	5848423	XPCXQFVTNPFNDC-WOJBJXKFSA-N	376.582	1.985	0	30	GDAC	
COc1ccccc1N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1=O	200955931	YZUQFQDDJZNUFW-UHFFFAOYSA-N	391.405	1.641	0	30	GDAC	
CC1(C)[C@H](C(=O)N[C@H](CO)c2ccccc2)[C@H]1C(=O)N[C@H](CO)c1ccccc1	1565504901	DNHVTGGQLDMTEX-ZRNYENFQSA-N	396.487	1.958	0	30	GDAC	
CN1CCN(NC(NC(=O)c2cccnc2)(C(F)(F)F)C(F)(F)F)CC1	19169122	DIOGCOZIWGRHQP-UHFFFAOYSA-N	385.312	1.384	0	30	GDAC	
COc1c(-c2csc([C@@H](O)CCC(C)(C)O)n2)nc(C(N)=O)c(O)c1OC	13890587	XOGKIJDMWFVEFA-VIFPVBQESA-N	397.453	1.611	0	30	GDAC	biogenic
COC(=O)CCC[C@@H](N[C@@H](Cc1ccccc1)C(=O)OC)C(=O)NC(C)(C)C	38807024	CAJZLCJSBMOCOW-SJORKVTESA-N	392.496	1.987	0	30	GDAC	
CC(C)O[C@H](c1ccccc1)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	96328952	QWTUSCVAJLPFTN-IPXJXJKCSA-N	385.424	1.194	0	30	GDAC	
CCCOC[C@@H](CN1C(=O)NC(=O)[C@](CC)(c2ccccc2)C1=O)OC(N)=O	5648012	LWHWYRYDXGQYHF-KUHUBIRLSA-N	391.424	1.303	0	30	GDAC	
O=C(O)c1cccc(Cl)c1NS(=O)(=O)c1nc2cc(F)nc(O)n2n1	299803273	FPCHFNZPFNXSQG-UHFFFAOYSA-N	387.736	1.121	0	30	GDAC	
C[C@]12C[C@H](c3ccoc3)OC(=O)[C@@H]1CC(=O)[C@]1(O)[C@H](C(=O)O)C[C@@H](O)C[C@H]21	1615813731	VFBSFVHKKKXNHM-LHWWINPSSA-N	378.377	1.066	0	30	GDAC	biogenic
COc1cc2c(=O)n(C[C@@H](O)CN3CCCC3)c(C)nc2c(OC)c1OC	39124387	PXAAOWYWNUZROE-ZDUSSCGKSA-N	377.441	1.187	0	30	GDAC	
COC(=O)c1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)cc2)n1C	1029513	YCWQRPIJELEQBS-UHFFFAOYSA-N	379.438	1.449	0	30	GDAC	
Cc1cc(=O)n(-c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)[nH]1	2168791	HZYOLCQWTNNZAR-UHFFFAOYSA-N	384.391	1.121	0	30	GDAC	
COC(=O)[C@H](Cc1ccc(N(CCO)CCO)cc1)NC(=O)OC(C)(C)C	22052678	JBFUXXJVFIHVIF-INIZCTEOSA-N	382.457	1.086	0	30	GDAC	
CCCCNCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1	33895988	BSXUQBIHIWWMPL-UHFFFAOYSA-N	384.484	1.284	0	30	GDAC	
C[C@H]1C[C@@H]2[C@@H]3CCC4=C[C@H](O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)CO	96030456	AHCZVAORYHARLA-JIGCIHMLSA-N	394.483	1.688	0	30	GDAC	
CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H]3OC(=O)O[C@H]32)cc1F	44699394	VTAMAYSBXXKQPB-IHXVIFPJSA-N	385.348	1.942	0	30	GDAC	in-vitro
CC(CC(=O)C(F)(F)F)=NNC(=O)C(C#N)=NNc1ccccc1[N+](=O)[O-]	254734685	KTDYZPQGQGLBCS-UHFFFAOYSA-N	384.274	1.900	0	30	GDAC	
Cc1ccc(S(=O)(=O)[N@]2[C@@H]3[C@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@H]4[C@@H]32)cc1	2265352193	VEYBJOUSFJIBTP-UCUTZAFCSA-N	395.477	1.790	0	30	GDAC	
CCOC(=O)C(=CNNS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC	2160988	PLOJYFFFANHSRL-UHFFFAOYSA-N	376.818	1.133	0	30	GDAC	
N#Cc1ccccc1OC[C@@H](O)CNCCN1C(=O)CN(c2ccccc2)C1=O	34331803	CIVKKIQJFGYIBN-SFHVURJKSA-N	394.431	1.356	0	30	GDAC	
O=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)Nc1ccccc1	35601035	BBIZIAHJIDBTQR-LJQANCHMSA-N	381.432	1.609	0	30	GDAC	
O=P(O)(O)O[C@H]([C@H](Cn1cncn1)c1ccc(F)cc1F)n1cncn1	72194420	PNMUSHBRCLLUDK-DGCLKSJQSA-N	386.255	1.240	0	30	GDAC	
CC(=O)O[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OC(C)=O)[C@H]1OC(C)=O	4370893	MMMFFJBLSNOZRA-RPVYPSMYSA-N	394.376	1.252	0	30	GDAC	
COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF	28263619	DPHACENAZHGWHS-PBHICJAKSA-N	396.415	1.524	0	30	GDAC	
CC(C)(O)C(C)(C)OB(O)c1cnc2c(c1)ncn2COCC[Si](C)(C)C	2265362230	NYTCGAXUSIRUHH-UHFFFAOYSA-N	393.369	1.997	0	30	GDAC	
CC1(C)[C@@H](C(=O)N[C@@H](CO)c2ccccc2)[C@H]1C(=O)N[C@H](CO)c1ccccc1	1565504898	DNHVTGGQLDMTEX-JVSBHGNQSA-N	396.487	1.958	0	30	GDAC	
C/C=C(\C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@](O)(C(C)C)[C@H](C)O)[C@H]12	38321984	MVWPTZQHBOWRTF-SMLWLWDZSA-N	381.469	1.190	0	30	GDAC	biogenic,in-vitro
Cc1ccc(S(=O)(=O)NNC(=S)Nc2ccc3c(c2)OCCO3)cc1	1041810	TXHGJGQDEOKINT-UHFFFAOYSA-N	379.463	1.946	0	30	GDAC	
O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1cccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)n1	18269584	LKYSFJAHZIMQCE-TUVASFSCSA-N	377.400	1.993	0	30	GDAC	
CN(C)c1ccc(C2=C(O)/C(=C3\C=CC(=[N+](C)C)C=C3O)C(=O)C2=O)c(O)c1	39959789	IPDQJFZFBSEZFO-UHFFFAOYSA-O	381.408	1.901	0	30	GDAC	
COc1ccc(OC[C@@H](O)CNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1	1032841	KYCXJGCRVVPCJS-HNNXBMFYSA-N	394.449	1.372	0	30	GDAC	
CNS(=O)(=O)c1ccc(Br)cc1I	1040979	BXMASBQVHOZOTJ-UHFFFAOYSA-N	376.013	1.962	0	30	GDAC	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCCCN)C(=O)O)cccc12	32210289	MEXPSSDDTCHYIU-HNNXBMFYSA-N	379.482	1.766	0	30	GDAC	
Cc1nc(-c2ccc3c(c2)CCO3)sc1C(=O)N[C@H]1CCS(=O)(=O)C1	4324823	KDQKQKFGNRLSKF-ZDUSSCGKSA-N	378.475	1.970	0	30	GDAC	
CC(=O)NC(Nc1ccc(S(N)(=O)=O)cc1)(C(F)(F)F)C(F)(F)F	1036835	BVDZOISAJYQTDX-UHFFFAOYSA-N	379.282	1.703	0	30	GDAC	
N#Cc1cnc(Nc2cc(NC[C@@H]3CNCCO3)c(C(F)(F)F)cn2)cn1	205937476	YBYYWUUUGCNAHQ-NSHDSACASA-N	379.346	1.906	0	30	GDAC	
O=C(CN1CCN(Cc2ccccc2)CC1)N1CCN(c2ccccn2)CC1	19924893	GMKWAANVAKGOJZ-UHFFFAOYSA-N	379.508	1.548	0	30	GDAC	
COC(=O)c1ccc(S(=O)(=O)NNc2c(Cl)cncc2Cl)n1C	1032181	CPAZQBOREYVOPF-UHFFFAOYSA-N	379.225	1.819	0	30	GDAC	
COc1ccc(OC[C@H](O)CNCCNc2nccc(C(F)(F)F)n2)cc1	4299552	STAUVZDEXRLSKJ-GFCCVEGCSA-N	386.374	1.945	0	30	GDAC	
CC(C)(C)OC(=O)N1C[C@H](N2CCNCC2)C[C@@H]1C(=O)N1CCC(F)(F)C1	213701413	NEYBZYHUJLJPLN-ZIAGYGMSSA-N	388.459	1.137	0	30	GDAC	
CC(C)NC[C@H](O)COc1cccc(OC[C@@H](O)CNC(C)C)c1[C@@H](C)O	606512497	WHMVLCDCUDMRPR-IKGGRYGDSA-N	384.517	1.215	0	30	GDAC	
COc1ccc2c(c1OC)C(=O)N(c1ccc(N3C(=O)C=CC3=O)cc1)C2=O	2507628	PDEQOCMKSKPWRX-UHFFFAOYSA-N	378.340	1.934	0	30	GDAC	
COCCN(CCOC)C(=O)CSc1nnc2c(n1)[nH]c1ccccc12	6627060	BMMLNHQHOXPEEO-UHFFFAOYSA-N	375.454	1.720	0	30	GDAC	
CC(C)NC[C@H](O)COc1cccc(OC[C@H](O)CNC(C)C)c1[C@H](C)O	33891009	WHMVLCDCUDMRPR-YESZJQIVSA-N	384.517	1.215	0	30	GDAC	
O=C(Cn1nc2n(c1=O)-c1ccccc1SC2)NC(=O)Nc1ccccc1	1036457	VHSPEJDEOJLXSX-UHFFFAOYSA-N	381.417	1.988	0	30	GDAC	
CCOC(=O)C1=NS(=O)(=O)c2cc(I)ccc2N1	2265385518	DNBPVWWVMZIPKO-UHFFFAOYSA-N	380.163	1.367	0	30	GDAC	
O=C(O)CSCC(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1	4334838	SUQZYBOGKWUFKQ-UHFFFAOYSA-N	377.388	1.957	0	30	GDAC	
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	38605849	JXOONFORBFAKIN-AFYJWTTESA-N	394.483	1.976	0	30	GDAC	
CCCOC[C@@H](CN1C(=O)NC(=O)[C@@](CC)(c2ccccc2)C1=O)OC(N)=O	5648013	LWHWYRYDXGQYHF-AUUYWEPGSA-N	391.424	1.303	0	30	GDAC	
C[C@]12C[C@H](c3ccoc3)OC(=O)[C@@H]1CC(=O)[C@@]1(O)[C@H]2C[C@H](O)C[C@H]1C(=O)O	1615813733	VFBSFVHKKKXNHM-YGQQWINQSA-N	378.377	1.066	0	30	GDAC	biogenic
CC[C@@]1(c2ccccc2)C(=O)NC(=O)N(C[C@@H](COC(C)C)OC(N)=O)C1=O	5651632	RSWUEFBKBZJRRV-IFXJQAMLSA-N	391.424	1.302	0	30	GDAC	
Cc1ccc([S@](C)=O)cc1-n1c(=O)n(Cc2ccccc2)c(=O)c2[nH]cnc21	4344968	PJAQJXIXQPHULS-MUUNZHRXSA-N	394.456	1.970	0	30	GDAC	
CC(=O)O[C@H]1Cc2c(cccc2OC[C@H](O)CNC(C)(C)C)C[C@H]1OC(C)=O	5166433	RMEPOLDBANNDKX-AHRSYUTCSA-N	393.480	1.776	0	30	GDAC	
COCCN(CCOC)C(=O)CSc1nnc2c(n1)[nH]c1ccc(F)cc12	4861468	BBVUSWJAZGCCQM-UHFFFAOYSA-N	393.444	1.859	0	30	GDAC	
CCO[P@](=O)(O)ON(O[P@](=O)(O)OCC)O[P@](=O)(O)OCC	604970862	CYNPGSIBLPGFGS-UHFFFAOYSA-N	389.127	1.494	0	30	GDAC	
C[C@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@@H](O)[C@@H](O)[C@@H]1O	4534171	ZMYJTGDNFZJYFN-IDLLKNFLSA-N	392.633	1.790	0	30	GDAC	
O=c1nc(Nc2ccccc2)n(-c2ccccc2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	263584034	ILPZHSWBQMEUKE-MKXGPGLRSA-N	395.415	1.130	0	30	GDAC	
O=S1(=O)CCN(Cc2ccc(NS(=O)(=O)c3cccs3)cc2)CC1	4334629	LSFLVMZFYTVDKU-UHFFFAOYSA-N	386.520	1.779	0	30	GDAC	
O=C(CN1CCc2ccccc21)NN1CC(=O)N(c2ccc(Cl)cc2)CC1=O	1036151	FVHCIRAZTLJTJH-UHFFFAOYSA-N	398.850	1.609	0	30	GDAC	
O=C(NCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CCOCC1	2151973	VXHXTPNIWATDGR-UHFFFAOYSA-N	381.376	1.026	0	30	GDAC	
CC(C)NC[C@H](O)COc1cccc(OC[C@H](O)CNC(C)C)c1[C@@H](C)O	33891006	WHMVLCDCUDMRPR-ZACQAIPSSA-N	384.517	1.215	0	30	GDAC	
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CN	21302877	IYQHSZNMNOTWLE-GIZUVNIVSA-N	391.483	1.862	0	30	GDAC	
CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C[C@H](O)[C@H](O)CCCC(=O)O	5820800	SAAOVBGAFHJPIF-HMFGAWAUSA-N	388.501	1.209	0	30	GDAC	endogenous,in-man
Cn1/c(=N/N(S(C)(=O)=O)S(=O)(=O)c2ccccc2)sc2ccccc21	2525034	SKYGHJNOPVVHJP-NXVVXOECSA-N	397.503	1.706	0	30	GDAC	
COC(=O)c1cnn2cc(B(O)OC(C)(C)C(C)(C)O)cc(Br)c12	1081098309	BJLLSYWZGAFNBR-UHFFFAOYSA-N	399.050	1.137	0	30	GDAC	
CCOC(=O)CN(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1	1681294	JPYKCMNCESLVOL-UHFFFAOYSA-N	383.447	1.629	0	30	GDAC	
CNS(=O)(=O)c1cc(Br)ccc1I	1040981	HJYIUTSJJUAFFT-UHFFFAOYSA-N	376.013	1.962	0	30	GDAC	
CCOC(=O)C(Cc1cc(OC)c(OC)cc1F)(NC(C)=O)C(=O)OCC	32209036	GBOZECBVTCQTSP-UHFFFAOYSA-N	385.388	1.387	0	30	GDAC	
CC(C)(C)OC(=O)N1C[C@H](N2CCNCC2)C[C@H]1C(=O)N1CCC(F)(F)C1	213701519	NEYBZYHUJLJPLN-KGLIPLIRSA-N	388.459	1.137	0	30	GDAC	
COc1cc(O)c2c(c1)[C@H](O)[C@H](O)C[C@@H]1O[C@@H]1C(=O)/C=C\C[C@@H](C)OC2=O	148921364	HDZUUVQEDFZKAX-BCFMSKGXSA-N	378.377	1.027	0	30	GDAC	
COc1ccc2c3c1O[C@H]1[C@@H](OP(=O)(O)O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314	27555372	FYPJYESEXLMZSE-XSSYPUMDSA-N	379.349	1.618	0	30	GDAC	
CC(=O)O[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@H](OC(C)=O)[C@H]1OC(C)=O	95921448	MMMFFJBLSNOZRA-PXRSPZQOSA-N	394.376	1.252	0	30	GDAC	
CC(=O)O[C@@H]1Cc2cccc(OC[C@H](O)CNC(C)(C)C)c2C[C@H]1OC(C)=O	5166435	RMEPOLDBANNDKX-NSISKUIASA-N	393.480	1.776	0	30	GDAC	
COC[C@H](C)NS(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1	12947872	WDYUYBZHBTUSFH-VIFPVBQESA-N	392.264	1.853	0	30	GDAC	in-vitro
N[C@@H](CS(=O)(=O)Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O	1690212	YDMMNUBREJUGOU-ZDUSSCGKSA-N	383.297	1.297	0	30	GDAC	
O=C(CCN1CC1)OC[C@@H]1C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2[C@H]1COC(=O)CCN1CC1	256329344	VRRNJLFFHFJMDT-BTWKCTJFSA-N	390.524	1.783	0	30	GDAC	
CC(=O)O[C@H]1Cc2c(cccc2OC[C@@H](O)CNC(C)(C)C)C[C@H]1OC(C)=O	31425256	RMEPOLDBANNDKX-DBVUQKKJSA-N	393.480	1.776	0	30	GDAC	
CCN1C[C@]2(C)CC[C@H](OC)[C@@]34[C@@H]1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O	2265328762	NGWMZXLZSGJSRI-YWNLQLFASA-N	391.552	1.905	0	30	GDAC	
NC(=O)[C@@]1(Cl)[C@@]2(Cl)C=C[C@@](Cl)(C2(Cl)Cl)[C@@]1(Cl)C(N)=O	101153625	NUWGHXFZRLXKOI-DKXJUACHSA-N	386.877	1.625	0	30	GDAC	
O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1cccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)n1	100237609	LKYSFJAHZIMQCE-ZQDZILKHSA-N	377.400	1.993	0	30	GDAC	
O=S1[C@H]2CC[C@H]1[C@H](N1CCOCC1)CC/C=C/CC[C@H]2N1CCOCC1	2265383477	OREAGBASRSWWGD-IYJQCHCFSA-N	382.570	1.798	0	30	GDAC	
CCN(CC)C[C@H](O)COCCCCCCOC[C@H](O)CN(CC)CC	31361670	XPCXQFVTNPFNDC-BGYRXZFFSA-N	376.582	1.985	0	30	GDAC	
CC[C@@H](COC(C)=O)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1	1044305	UUOIOFDCNXIEAQ-HNNXBMFYSA-N	399.451	1.236	0	30	GDAC	
CC(=O)O[C@H]1[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@H](OC(C)=O)[C@@H]1OC(C)=O	96330777	MMMFFJBLSNOZRA-QKDSSNGWSA-N	394.376	1.252	0	30	GDAC	
Cc1ccc(S(=O)(=O)NC(=O)OCCn2ncc3ccccc3c2=O)cc1	1031093	XBQFDRFZNUYZCG-UHFFFAOYSA-N	387.417	1.820	0	30	GDAC	
Cn1c(=O)cc(N2CCCN(Cc3ccc(C(F)(F)F)nc3)CC2)[nH]c1=O	19616340	INGZBPFFFGFSEG-UHFFFAOYSA-N	383.374	1.200	0	30	GDAC	
CC(=O)O[C@@H]1Cc2cccc(OC[C@@H](O)CNC(C)(C)C)c2C[C@H]1OC(C)=O	585139005	RMEPOLDBANNDKX-PWIZWCRZSA-N	393.480	1.776	0	30	GDAC	
O=C(O)CSCC(=O)N1CCCN(c2nccc(C(F)(F)F)n2)CC1	1030597	SUCWPEPAYNPBKK-UHFFFAOYSA-N	378.376	1.352	0	30	GDAC	
CN(C)c1ccc(C(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccc(F)cc2)cc1	1033353	OZXGJDCZFFKIFV-SFHVURJKSA-N	398.438	1.861	0	30	GDAC	
COc1ccc(OC[C@@H](O)CNCCNc2nccc(C(F)(F)F)n2)cc1	4299553	STAUVZDEXRLSKJ-LBPRGKRZSA-N	386.374	1.945	0	30	GDAC	
CC(C)(C)OC(=O)NCC(=O)Nc1cccc(B(O)OC(C)(C)C(C)(C)O)c1	2265362254	VIALAKMNJOTXNE-UHFFFAOYSA-N	394.277	1.403	0	30	GDAC	
Cc1c(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)cccc1[S@](C)=O	4344966	GOCVNDBUIWVJBN-MUUNZHRXSA-N	394.456	1.970	0	30	GDAC	
Cc1ccc(N)cc1S(=O)(=O)Nc1cc(Cl)cc(S(=O)(=O)O)c1O	201207285	JRYDWTQOVWXTPD-UHFFFAOYSA-N	392.842	1.984	0	30	GDAC	
O=[S@@]1[C@H]2CC[C@@H]1[C@@H](N1CCOCC1)CC/C=C\CC[C@H]2N1CCOCC1	2265383484	OREAGBASRSWWGD-XZAIXPFTSA-N	382.570	1.798	0	30	GDAC	
CCCOC[C@H](CN1C(=O)NC(=O)[C@](CC)(c2ccccc2)C1=O)OC(N)=O	5648015	LWHWYRYDXGQYHF-LIRRHRJNSA-N	391.424	1.303	0	30	GDAC	
O=C1N[C@H]([C@H]2CCCCN2Cc2ccccc2)N=C2[C@H]1C=NN2C1CCOCC1	247941716	PQYURWIRBUDGPO-VAMGGRTRSA-N	395.507	1.992	0	30	GDAC	
COC(=O)c1cccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)c2ccccc2)c1	1033939	IKHVHTGELBSGAU-QGZVFWFLSA-N	395.415	1.443	0	30	GDAC	
C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(c2ccccn2)CC1	4334640	AYJXSYDCERXBSN-INIZCTEOSA-N	379.464	1.968	0	30	GDAC	
CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C[C@H](O)[C@@H](O)CCCC(=O)O	33954673	SAAOVBGAFHJPIF-QSXTXFDWSA-N	388.501	1.209	0	30	GDAC	endogenous,in-man
CC(C)C(=O)OC[C@@H]1O[C@H](n2ccc(=N)nc2O)[C@](C)(F)[C@H]1OC(=O)C(C)C	504731812	MLESJYFEMSJZLZ-UFJXABKHSA-N	399.419	1.461	0	30	GDAC	biogenic
C[C@]12C=CC(=O)C=C1[C@H](F)C[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@]12F	34064531	ABUISBDTYAZRHY-UHOHGOQESA-N	396.430	1.598	0	30	GDAC	
COC(=O)c1ccc(S(=O)(=O)N2CCCN(Cc3ccccc3)CC2)n1C	4324575	GJMSGCMHXPRQAI-UHFFFAOYSA-N	391.493	1.708	0	30	GDAC	
O=S(=O)(O)Oc1cc(/C=C/c2ccc(O)cc2)cc(OS(=O)(=O)O)c1	22066291	AUJFEUYHBMJMOQ-OWOJBTEDSA-N	388.375	1.926	0	30	GDAC	endogenous,in-man
NC(=O)C1(N2CCCCC2)CCN(S(=O)(=O)c2ccc3c(c2)OCC3)CC1	4333346	YESVBXSBVPXYFZ-UHFFFAOYSA-N	393.509	1.116	0	30	GDAC	
COCCNC(=O)c1nc2c(N)nc(-c3ccccc3)nc2nc1NCCOC	2033908	XJDALFQCSYEWSB-UHFFFAOYSA-N	397.439	1.104	0	30	GDAC	
CCOC(=O)C1=NN[C@@]2(c3ccccc3)C(=O)N(c3cccc(OC)c3)C(=O)[C@H]12	646074	LGQRGVYIYKSPAI-HRAATJIYSA-N	393.399	1.602	0	30	GDAC	
C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)CN1CCN(c2ccccn2)CC1	4334639	AYJXSYDCERXBSN-MRXNPFEDSA-N	379.464	1.968	0	30	GDAC	
CNS(=O)(=O)c1ccc(O)c(/N=N/[C@@H](C(C)=O)C(=O)Nc2ccccc2)c1	111398135	JDADFXDXAQJCDH-BZROSYFNSA-N	390.421	1.980	0	30	GDAC	
C[C@]12C[C@H](c3ccoc3)OC(=O)[C@@H]1CC(=O)[C@]1(O)[C@H](C(=O)O)C[C@H](O)C[C@H]21	1615813732	VFBSFVHKKKXNHM-NFMVICEWSA-N	378.377	1.066	0	30	GDAC	biogenic
CN(C[C@]1(C)CCCO1)S(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1	601302	SMNOERSLNYGGOU-ZDUSSCGKSA-N	382.891	1.177	0	30	GDAC	biogenic,in-man
O=[S@@]1[C@H]2CC[C@@H]1[C@@H](N1CCOCC1)CC/C=C\CC[C@@H]2N1CCOCC1	2265383475	OREAGBASRSWWGD-HQLNAGDZSA-N	382.570	1.798	0	30	GDAC	
COc1ccc(-c2ccc(CN3CCN(CCOCC(N)=O)CC3)cc2)cc1	223696491	VVTWCEYQYIHMJJ-UHFFFAOYSA-N	383.492	1.982	0	30	GDAC	
Cc1noc(C)c1S(=O)(=O)Nc1ccc(CN2CCS(=O)(=O)CC2)cc1	4334631	OVQHDMXYOIENHY-UHFFFAOYSA-N	399.494	1.323	0	30	GDAC	
CC(=O)O[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OC(C)=O)[C@H]1OC(C)=O	95921447	MMMFFJBLSNOZRA-BPCAWRKVSA-N	394.376	1.252	0	30	GDAC	
C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1[C@H]2CC[C@H](CC2)[C@H]1C(=O)O	2265332634	HBZJVGFXZTUXNI-JFMONLCZSA-N	388.464	1.905	0	30	GDAC	
CN1c2ccccc2[C@@H](OCCN2CCNCC2)c2ccccc2S1(=O)=O	33894867	MZHAKRBWNZMIEC-HXUWFJFHSA-N	387.505	1.836	0	30	GDAC	
Cc1noc(C)c1C(=O)Nc1ccc(N2CCOCC2)nc1N1CCOCC1	20223939	NRIFRNPJUJDTRK-UHFFFAOYSA-N	387.440	1.612	0	30	GDAC	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)CC2=C1Nc1cc3c(cc1C2)OCO3	575440602	WSJXPCHKWQLCDN-NRFANRHFSA-N	394.383	1.624	0	30	GDAC	
CCOC(=O)C1=NN[C@@]2(c3ccccc3)C(=O)N(c3cccc(OC)c3)C(=O)[C@@H]12	4664150	LGQRGVYIYKSPAI-IIBYNOLFSA-N	393.399	1.602	0	30	GDAC	
CC(=O)O[C@H]1[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@H](OC(C)=O)[C@@H]1OC(C)=O	96330778	MMMFFJBLSNOZRA-RRQVMCLOSA-N	394.376	1.252	0	30	GDAC	
COC(=O)c1cnc(NNS(=O)(=O)c2ccc(C)cc2)nc1C(F)(F)F	1026570	MVDFRCQIODKUGI-UHFFFAOYSA-N	390.343	1.896	0	30	GDAC	
CCOC(=O)[C@@H](NC(=O)c1ccccc1)[C@H](O)c1ccc(S(C)(=O)=O)cc1	98091701	UIHAMDONOCRMPP-DLBZAZTESA-N	391.445	1.485	0	30	GDAC	in-vitro
CC[C@]1(c2ccccc2)C(=O)NC(=O)N(C[C@H](COC(C)C)OC(N)=O)C1=O	5651315	RSWUEFBKBZJRRV-KUHUBIRLSA-N	391.424	1.302	0	30	GDAC	
COc1ccc(OS(=O)(=O)CS(=O)(=O)Oc2ccc(OC)cc2)cc1	2157392	WEEGCTKXMAQMPD-UHFFFAOYSA-N	388.419	1.779	0	30	GDAC	
C[C@H]1C[C@@H]2[C@@H]3CCC4=C[C@@H](O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)CO	96030457	AHCZVAORYHARLA-ZZWUHONSSA-N	394.483	1.688	0	30	GDAC	
Cc1nc(S(C)(=O)=O)nc(Nc2ccc(S(=O)(=O)O)c(N)c2)c1Cl	33605673	YLORVPRPNSWAQK-UHFFFAOYSA-N	392.846	1.414	0	30	GDAC	
CC1(C)[C@H](C(=O)N[C@H](CO)c2ccccc2)[C@H]1C(=O)N[C@@H](CO)c1ccccc1	1565504900	DNHVTGGQLDMTEX-YRPNKDGESA-N	396.487	1.958	0	30	GDAC	
Cc1ccc([S@@](C)=O)cc1-n1c(=O)n(Cc2ccccc2)c(=O)c2[nH]cnc21	1040202	PJAQJXIXQPHULS-NDEPHWFRSA-N	394.456	1.970	0	30	GDAC	
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)CN	39953898	IYQHSZNMNOTWLE-HQPLLIHASA-N	391.483	1.862	0	30	GDAC	
CN(C[C@@H]1C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2[C@H]1CN(C)C(=O)CCCO)C(=O)CCCO	267329112	RAZJLOFQMYPPNP-BTWKCTJFSA-N	394.556	1.747	0	30	GDAC	
CC(C)C(=O)OC[C@@H]1O[C@H](n2ccc(=N)nc2O)[C@@](C)(F)[C@@H]1OC(=O)C(C)C	504731811	MLESJYFEMSJZLZ-RPQBCRGMSA-N	399.419	1.461	0	30	GDAC	biogenic
CS(=O)(=O)c1ccc(-n2c(=O)n(Cc3ccccc3)c(=O)c3[nH]cnc32)cc1	1040050	VPRKLZUEBMLUCX-UHFFFAOYSA-N	396.428	1.327	0	30	GDAC	
O=C(CCN1CC1)OC[C@@H]1C[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2[C@H]1COC(=O)CCN1CC1	256329359	VRRNJLFFHFJMDT-QWQPUNKNSA-N	390.524	1.783	0	30	GDAC	
Cc1ccc(S(=O)(=O)[N@@]2[C@@H]3[C@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@H]4[C@@H]32)cc1	2265352192	VEYBJOUSFJIBTP-IQQMMAAGSA-N	395.477	1.790	0	30	GDAC	
O=C(NCCOCCOCCN1C(=O)C=CC1=O)O[C@H]1CC/C=C/CCC1	2265352303	AUPQOUYLZIFNML-PYKQWIPUSA-N	380.441	1.560	0	30	GDAC	
O=S(=O)(NN1CCOCC1)c1cc(S(=O)(=O)c2ccccc2)cs1	1031115	LSRRRRXTWVZIPP-UHFFFAOYSA-N	388.492	1.106	0	30	GDAC