smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C=C[C@@]1(NC(=O)OC(C)(C)C)C=C[C@]2(COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@H]21	2265352130	RPEOWOHQDCISME-FQZPYLGXSA-N	381.469	3.048	30	30	GGEC	
C=C[C@@]1(NC(=O)OC(C)(C)C)C=C[C@]2(COC(C)(C)O2)[C@H]2OC(C)(C)O[C@H]21	2265352131	RPEOWOHQDCISME-ITHTXLDVSA-N	381.469	3.048	30	30	GGEC	
COc1cc(NS(=O)(=O)c2ccc(C#N)cc2Cl)cc(OC)c1OC	1035088	ZXQLDUNDTGPIBL-UHFFFAOYSA-N	382.825	3.038	30	30	GGEC	
CCCC(=O)C1=C(O)C(C)(C)C(O)=C(C[C@H]2C(=O)C=C(CCC)OC2=O)C1=O	100071903	GVEPKJZIWQDMGC-LBPRGKRZSA-N	390.432	3.405	30	30	GGEC	biogenic,in-vitro
CC(C)N(CCC#N)C(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	4307153	VXDQFGWKDPVETF-UHFFFAOYSA-N	394.566	3.182	30	30	GGEC	
CCCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1/C2=N\N	12339522	XNJQUWDNGPWRFS-LVZFUZTISA-N	384.348	3.151	30	30	GGEC	
N/C(=N/OC(=O)Nc1cccc(C(F)(F)F)c1)[C@H]1COc2ccccc2O1	4361899	KWNHVMUIIGJQRF-CQSZACIVSA-N	381.310	3.366	30	30	GGEC	
CC[N+](C)(CC)CC(=O)Nc1cc(NC(=O)C[N+](C)(CC)CC)c(C)cc1C	5651700	OIWOFUUOXHRWJM-UHFFFAOYSA-P	392.588	3.153	30	30	GGEC	
C=CCO[C@@H]1C[C@H](OCc2ccccc2)[C@H]2CO[C@@]1(CCC(OC)OC)O2	100093540	FLMALQGONZROAB-PXCRPINLSA-N	378.465	3.058	30	30	GGEC	
C[C@H]1C[C@H]2O[C@H]2C[C@H]1COC(=O)CCCCC(=O)OC[C@H]1C[C@H]2O[C@H]2C[C@H]1C	31622062	LMMDJMWIHPEQSJ-AVNILIAZSA-N	394.508	3.260	30	30	GGEC	
CN1C(=O)CS/C1=N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1	4334688	WXDJYQKKWSFIIV-YPDAGFIYSA-N	375.457	3.434	30	30	GGEC	
CC1(C)[C@@H]2C[C@@H]1C[C@H]1OB(c3ccc(I)cc3)O[C@]21C	504566849	JYQNKARMUJKVIN-FDKDBAQKSA-N	382.050	3.227	30	30	GGEC	
N#CCCN(CN1C(=O)C(=O)c2cc(Br)ccc21)C1CCCCC1	20421387	YKFXQJHNIMLABF-UHFFFAOYSA-N	390.281	3.484	30	30	GGEC	
CS(=O)(=O)O[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(Br)cc1	4321771	AVJMJSFXDMASBX-JKSUJKDBSA-N	397.246	3.110	30	30	GGEC	
N#C/C(=N\OC(=O)c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1cccs1	1037671	QLDXWYDLMNUURB-YBFXNURJSA-N	388.348	3.235	30	30	GGEC	
C=C[C@@]1(NC(=O)OC(C)(C)C)C=C[C@@]2(COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@H]21	2265352133	RPEOWOHQDCISME-UYVJDWJCSA-N	381.469	3.048	30	30	GGEC	
CN(C)c1ccnc(-n2cccc2C=NOCc2ccc([N+](=O)[O-])cc2)c1C#N	254906907	ULLJCIXINRCYER-UHFFFAOYSA-N	390.403	3.269	30	30	GGEC	
CSc1c(C#N)c(N)nc(SCC(=O)c2cccc([N+](=O)[O-])c2)c1C#N	20458736	XYSDNVGYZQVYJQ-UHFFFAOYSA-N	385.430	3.012	30	30	GGEC	
O=[N+]([O-])[C@H](C=NOCc1c(F)cccc1Cl)S(=O)(=O)c1ccccc1	2265278967	MAQUXGYNXCHGCQ-HNNXBMFYSA-N	386.788	3.058	30	30	GGEC	
CC1=CC(=[N+](C)C)C=C(O)/C1=C1/C(=O)C(c2c(C)cc(N(C)C)cc2O)=C1O	22007959	DKLAWVRIBOZYES-UHFFFAOYSA-O	381.452	3.030	30	30	GGEC	
CC(C)(C)OC(=O)N1CCC(c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)CC1	390813517	ZXOJAAGSLUISIT-UHFFFAOYSA-N	388.317	3.495	30	30	GGEC	
COc1ccc(/N=C2/SCC(c3ccc([N+](=O)[O-])cc3)=NN2CCO)cc1	39338177	DHZMDZXINRITIP-VHEBQXMUSA-N	386.433	3.036	30	30	GGEC	
COC(=O)[C@H](NC(=O)OC(C)(C)C)[C@@H]1CC[C@H](S)C=C1Br	2265352196	VLXICWQHDRUUOD-IQJOONFLSA-N	380.304	3.040	30	30	GGEC	
O=C(C[C@H]1Sc2ccccc2NC1=O)NOC(=O)c1ccc(Cl)cc1	1038244	OLTUQKJIIUCWTE-CQSZACIVSA-N	376.821	3.031	30	30	GGEC	
N/C(=N\OS(=O)(=O)c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1	4300375	JZJHOHVRPKUUOB-UHFFFAOYSA-N	378.759	3.385	30	30	GGEC	
CC(=O)C1=C(O)C(=O)N(c2ccc(Cl)cc2)[C@@H]1C1CCC2(CC1)OCCO2	95937518	NGTZJVUTBPGKSD-QGZVFWFLSA-N	391.851	3.390	30	30	GGEC	
O=[N+]([O-])[C@@H](C=NOCc1c(F)cccc1Cl)S(=O)(=O)c1ccccc1	2265278968	MAQUXGYNXCHGCQ-OAHLLOKOSA-N	386.788	3.058	30	30	GGEC	
C=C[C@@]1(NC(=O)OC(C)(C)C)C=C[C@@]2(COC(C)(C)O2)[C@H]2OC(C)(C)O[C@H]21	2265352132	RPEOWOHQDCISME-RYMBOPBQSA-N	381.469	3.048	30	30	GGEC	
Nc1nc(C(F)(F)F)cc(=O)n1N=Cc1ccc(OCc2ccccc2)cc1	254764584	RBBRAKZANOXLEV-UHFFFAOYSA-N	388.349	3.306	30	30	GGEC	
Cc1cc(C)c(-n2c(SCC(=O)c3ccc(C#N)cc3)n[nH]c2=O)c(C)c1	1034362	LPFICDLSZXVNAX-UHFFFAOYSA-N	378.457	3.333	30	30	GGEC	
N/C(CSc1ccc(Cl)cc1)=N\S(=O)(=O)c1ccc(F)cc1F	20413251	VVWUAYTZLOBYOV-UHFFFAOYSA-N	376.837	3.456	30	30	GGEC	
Cc1onc(-c2ccccc2Cl)c1C(=O)O/N=C(\N)c1ccc([N+](=O)[O-])o1	15924352	KZQPDSCZYFNVKY-UHFFFAOYSA-N	390.739	3.282	30	30	GGEC	
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)/N=C(\N)N1C[C@@H](C)O[C@H](C)C1	15923432	PTJVYXIBOHPIRR-NXEZZACHSA-N	394.834	3.007	30	30	GGEC	
COC(=O)C/C(=N\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC	13468874	UONIZELFMOFKQN-LSHDLFTRSA-N	386.248	3.228	30	30	GGEC	
N#Cc1ccccc1COc1cc(Cl)n(Cc2ccccc2C#N)c(=O)n1	214494144	MWSGFGSQEAKGPD-UHFFFAOYSA-N	376.803	3.267	30	30	GGEC	
C=CCO[C@@H]1C[C@@H](OCc2ccccc2)[C@H]2CO[C@@]1(CCC(OC)OC)O2	263589153	FLMALQGONZROAB-XCJLJZCSSA-N	378.465	3.058	30	30	GGEC	
CC(=O)[C@]1(O)C[C@@H](O)[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@H]5C[C@H]5[C@]4(C)[C@@H]3CC[C@@]21C	575231227	AZLZJMSZETWMPC-WFUFKVQISA-N	390.907	3.008	30	30	GGEC	in-vitro
N/C(Cn1ccc(C(F)(F)F)n1)=N\OC(=O)c1cccc(C(F)(F)F)c1	4324192	PBUFYSZRFULFCF-UHFFFAOYSA-N	380.248	3.050	30	30	GGEC	
Cc1cc(C)cc(B2OB(c3cc(C)cc(C)c3)OB(c3cc(C)cc(C)c3)O2)c1	196735872	DWFLZXAXILJOEJ-UHFFFAOYSA-N	395.913	3.087	30	30	GGEC	
O=C(C[C@@H]1Sc2ccccc2NC1=O)NOC(=O)c1ccccc1Cl	1038272	UJLJXUQHLKNEOT-AWEZNQCLSA-N	376.821	3.031	30	30	GGEC	
CC1(C)[C@@H]2C[C@@H]1C[C@@H]1OB(c3ccc(I)cc3)O[C@@]12C	504566851	JYQNKARMUJKVIN-MRFFXNKRSA-N	382.050	3.227	30	30	GGEC	
CC(C)(C)OC(=O)N1CCc2c(F)cc(B3OC(C)(C)C(C)(C)O3)cc2C1	642881840	SKUHJTNBBQQNPD-UHFFFAOYSA-N	377.265	3.418	30	30	GGEC	
COc1c(Br)csc1C(=O)O/N=C(\N)c1ccc(F)cc1F	4324077	ONRYGDIDMHWEDM-UHFFFAOYSA-N	391.193	3.275	30	30	GGEC	
CCCCCCCCCCCCCCCCC(O)(O)C(=O)OC[C@@H](O)CO	100091754	NJWOORNSRKNXJS-IBGZPJMESA-N	390.561	3.435	30	30	GGEC	
Cc1cc(-c2onc(C)c2C(=O)O/N=C(\N)c2cccc(C(F)(F)F)c2)no1	4394518	QOIFQWIVFMQCTA-UHFFFAOYSA-N	394.309	3.443	30	30	GGEC	
CCCC(=O)C1=C(O)C(C)(C)C(O)=C(C[C@@H]2C(=O)C=C(CCC)OC2=O)C1=O	100071906	GVEPKJZIWQDMGC-GFCCVEGCSA-N	390.432	3.405	30	30	GGEC	biogenic
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)/N=C(\N)N1C[C@H](C)O[C@H](C)C1	15923435	PTJVYXIBOHPIRR-AOOOYVTPSA-N	394.834	3.007	30	30	GGEC	
Cc1ccc(S(=O)(=O)OCCCCN2C(=O)CC3(CCCC3)CC2=O)cc1	3138545	BKNJTUQZUXKSEV-UHFFFAOYSA-N	393.505	3.190	30	30	GGEC	
CC(C)(C)c1ccc(/C(N)=N/OC(=O)CCn2c(=O)oc3ccccc32)cc1	4394485	JIFGMHIZLRCHOM-UHFFFAOYSA-N	381.432	3.146	30	30	GGEC	
COc1cc(/C=N/n2cnc3c(sc4nc(C)cc(C)c43)c2=O)ccc1O	1034699	PAJLDRDTKYRKLG-ODCIPOBUSA-N	380.429	3.219	30	30	GGEC	
N#C/C(=N\OC(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1	1037458	SUXMEZFPHHJYPT-XMHGGMMESA-N	383.212	3.461	30	30	GGEC	
O=C(C[C@H]1Sc2ccccc2NC1=O)NOC(=O)c1ccccc1Cl	1038273	UJLJXUQHLKNEOT-CQSZACIVSA-N	376.821	3.031	30	30	GGEC	
COC(=O)[C@@H](C=NOCc1c(Cl)cccc1Cl)NC(=O)c1ccccc1	254507402	PBHSIXKXNKXLIX-MRXNPFEDSA-N	395.242	3.467	30	30	GGEC	
Cc1snc(S(=O)(=O)C(C#N)=NNc2ccc(C(F)(F)F)cc2)c1C#N	261179680	VTHMKTWAVMZVPH-UHFFFAOYSA-N	399.379	3.065	30	30	GGEC	
CC(C)(C)OC(=O)N[C@@H]1COCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21	2265385370	OUWYDYSSLGYIAU-MRXNPFEDSA-N	375.274	3.082	30	30	GGEC	
C=CCN(C(=O)c1cccc(C)c1)c1ccccc1C(=O)NCC(=O)OCC	2154022	UFPUSTYPJBYMPP-UHFFFAOYSA-N	380.444	3.121	30	30	GGEC	
CC1(C)OC(=O)C(=NNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)O1	3169989	PJCXTWNAOUKIFL-UHFFFAOYSA-N	384.232	3.328	30	30	GGEC	
Cc1ccc(F)c(S(=O)(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1	2114849236	DZXLBUFIBXMSCX-UHFFFAOYSA-N	391.273	3.234	30	30	GGEC	
CC[N+](C)(CC)CCOCCOC(=O)[C@@H](c1ccccc1)[N+]1(C)CCCCC1	5651730	UQVDQHWKXJHFEN-JOCHJYFZSA-N	392.584	3.404	30	30	GGEC	in-man
Cc1ccc([S@](C)(=O)=N/C=C2\C(=O)c3sccc3N(C)S2(=O)=O)cc1	13466269	SHOGBLPHXSBQCH-ZXFWNXIDSA-N	396.515	3.017	30	30	GGEC	
C#CCNC(=O)CCC1=[N+]2C(=Cc3ccc(-c4ccccc4)n3[B-]2(F)F)C=C1	952959733	FYYXFSSDBMYMQI-UHFFFAOYSA-N	377.203	3.285	30	30	GGEC	
CN1c2ccsc2C(=O)/C(=N\Nc2cccc(C(F)(F)F)c2)S1(=O)=O	4697019	YJGJDDUKILWJHN-CPNJWEJPSA-N	389.380	3.155	30	30	GGEC	
CC1(C)[C@@H]2C[C@@H]1C[C@H]1OB(c3ccc(I)cc3)O[C@@]21C	504566850	JYQNKARMUJKVIN-FTOGJNOLSA-N	382.050	3.227	30	30	GGEC	
CC(=O)[C@]1(O)C[C@@H](O)[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@H]5C[C@@H]5[C@]4(C)[C@@H]3CC[C@@]21C	575231226	AZLZJMSZETWMPC-SWDYWOAZSA-N	390.907	3.008	30	30	GGEC	in-vitro
CC(C)(C)OC(=O)Nc1ncc(B2OC(C)(C)C(C)(C)O2)cc1Br	208353742	HLOADOOWPUHVNI-UHFFFAOYSA-N	399.094	3.490	30	30	GGEC	
N#Cc1cnn(-c2ccccc2)c1NC(=O)CSc1nnc(-c2ccco2)o1	1036089	IGPHORBJWGHXRV-UHFFFAOYSA-N	392.400	3.118	30	30	GGEC	
NC(=S)NN=Cc1cc([N+](=O)[O-])ccc1Oc1ccc(Br)cc1	1080675645	GMGJZIMENMRIKX-UHFFFAOYSA-N	395.238	3.317	30	30	GGEC	
CCCCCCCCCCCCCCCCC(O)(O)C(=O)OC[C@H](O)CO	100091750	NJWOORNSRKNXJS-LJQANCHMSA-N	390.561	3.435	30	30	GGEC	
N/C(=N\S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccnc1	20421103	SEGFCBSVNQIZKA-UHFFFAOYSA-N	397.300	3.213	30	30	GGEC	
N#Cc1cccnc1N1CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1	19834967	JBNQVXGWMMCSQL-UHFFFAOYSA-N	391.353	3.206	30	30	GGEC	
C=CCOc1c(C=Nn2c(N)nc(C(F)(F)F)cc2=O)ccc2ccccc12	254394949	ZXRODBNKJQKOAE-UHFFFAOYSA-N	388.349	3.445	30	30	GGEC	
CC(C)(C)OC(=O)N1CCc2c(ccc(B3OC(C)(C)C(C)(C)O3)c2F)C1	642881833	QDFLJHYZQGUPDY-UHFFFAOYSA-N	377.265	3.418	30	30	GGEC	
O=C(Nc1ccc(C(=O)ON2C(=O)CCC2=O)cc1)O[C@@H]1CC/C=C/CCC1	2265352381	ZGHIERGFTJLJLT-XGBNDESESA-N	386.404	3.345	30	30	GGEC	
CN1c2ccccc2C(=O)/C(=N\Nc2ccccc2C(F)(F)F)S1(=O)=O	4696945	HZTVMTHVDHQBQL-RCCKNPSSSA-N	383.351	3.093	30	30	GGEC	
COC(=O)c1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])n1-c1ccc(F)cc1	4363626	CXVMSTYRLKLDJD-SRZZPIQSSA-N	383.339	3.152	30	30	GGEC	
CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@@H]3[C@H]4O[C@H]4C4=CC(=O)[C@H]5C[C@H]5[C@]4(C)[C@@H]3CC[C@@]21C	97743696	XFELGPWPVWOTLJ-PLYGHAKRSA-N	398.499	3.252	30	30	GGEC	in-vitro
CCOC(=O)c1ccc(NC(=S)N/N=C/c2cc(OC)ccc2OC)cc1	1040432	PWCVUOFGSIHIRJ-UDWIEESQSA-N	387.461	3.201	30	30	GGEC	
Cc1nccc(-c2cccc(N/N=C(\C#N)S(=O)(=O)c3ccccc3)c2)n1	1037623	CQMYQDFTKSRFLR-LYBHJNIJSA-N	377.429	3.175	30	30	GGEC	
COc1ccc(N/C=C2\C(=O)c3c(sc(C)c3C)N(C)S2(=O)=O)cc1	13657859	IZMULRRQVRWQLQ-NTEUORMPSA-N	378.475	3.289	30	30	GGEC	
CSc1nc(NC(=O)CC=NOCc2ccc(Cl)c(Cl)c2)nn1C	725325509	BDWJXABKHMSEKP-UHFFFAOYSA-N	388.280	3.375	30	30	GGEC	
N#Cc1ccc(NC(=O)C2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1	1032817	DDWJDCGLGFJJRI-UHFFFAOYSA-N	375.354	3.222	30	30	GGEC	
Cc1sc2c(c1C)C(=O)/C(=C\Nc1ccc(Cl)cn1)S(=O)(=O)N2C	4697024	NKDYVAAHEPPOQP-YRNVUSSQSA-N	383.882	3.329	30	30	GGEC	
N#Cc1nccnc1N1CCN(C(=O)Nc2cc(Cl)cc(Cl)c2)CC1	1039954	MMTHNXYDVLSBGG-UHFFFAOYSA-N	377.235	3.009	30	30	GGEC	
COc1ccc(/C=N/OC(=O)c2sc3nc(C(F)(F)F)nn3c2C)cc1	1032042	QNWUDGIKLTXNIX-FBCYGCLPSA-N	384.339	3.318	30	30	GGEC	
Cc1ccc([S@@](C)(=O)=N/C=C2\C(=O)c3sccc3N(C)S2(=O)=O)cc1	96900843	SHOGBLPHXSBQCH-FPSGLDNTSA-N	396.515	3.017	30	30	GGEC	
Cc1ccc2nc(-c3ccc(NC(=O)CC#N)cc3)sc2c1S(=O)(=O)O	5782175	ITAIHDRPLZCUND-UHFFFAOYSA-N	387.442	3.371	30	30	GGEC	
O=C(C[C@@H]1Sc2ccccc2NC1=O)NOC(=O)c1ccc(Cl)cc1	1038245	OLTUQKJIIUCWTE-AWEZNQCLSA-N	376.821	3.031	30	30	GGEC	
CC1(C)[C@@H]2C[C@@H]1C[C@@H]1OB(c3ccc(I)cc3)O[C@]12C	504566852	JYQNKARMUJKVIN-NCFRWKGYSA-N	382.050	3.227	30	30	GGEC	
O=C(Nc1ccc(C(=O)ON2C(=O)CCC2=O)cc1)O[C@H]1CC/C=C/CCC1	2265352380	ZGHIERGFTJLJLT-PYKQWIPUSA-N	386.404	3.345	30	30	GGEC	
COC(=O)[C@H](C=NOCc1c(Cl)cccc1Cl)NC(=O)c1ccccc1	254507401	PBHSIXKXNKXLIX-INIZCTEOSA-N	395.242	3.467	30	30	GGEC	
COc1ccc(S(=O)(=O)N(CCC#N)[C@H]2CCc3ccccc32)cc1OC	3928931	WMIXDEUTTUIRFF-SFHVURJKSA-N	386.473	3.296	30	30	GGEC	
Cc1cc(Br)c(NC(=S)NNCCC#N)c(Br)c1	3134020	IKCUUXOJCNBTQU-UHFFFAOYSA-N	392.120	3.225	30	30	GGEC	
CC(=O)[C@]1(O)C[C@@H](O)[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@@H]3CC[C@@]21C	96030225	AZLZJMSZETWMPC-KXRAGHRXSA-N	390.907	3.008	30	30	GGEC	in-vitro
C#Cc1ccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)cc1	11617006	ULQGUXLVNLHPHK-UHFFFAOYSA-N	393.443	3.405	30	30	GGEC	in-man
CN(C)C=Nc1nc(-c2ccc(Br)cc2)c(C#N)c(C#N)c1C#N	602987134	PMAWZWGISQSPSP-UHFFFAOYSA-N	379.221	3.348	30	30	GGEC	
CC(C)(C)OC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)cc(Br)n1	208353686	YROKEIOHXXCJQD-UHFFFAOYSA-N	399.094	3.490	30	30	GGEC	
N#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1	575281390	OAGYVSZNZKHOFA-UHFFFAOYSA-N	392.415	3.049	30	30	GGEC	
C[C@@H]1C[C@@H]2O[C@@H]2C[C@@H]1COC(=O)CCCCC(=O)OC[C@@H]1C[C@@H]2O[C@H]2C[C@H]1C	255985636	LMMDJMWIHPEQSJ-OWKOOASXSA-N	394.508	3.260	30	30	GGEC	
CC(=O)[C@]1(O)C[C@@H](O)[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@H]5[C@]4(C)[C@@H]3CC[C@@]21C	575231225	AZLZJMSZETWMPC-NKNZACFOSA-N	390.907	3.008	30	30	GGEC	in-vitro
CCCCCCCCCCCCCCCC(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	607717019	YWVZAOXVXASYID-AYWYSENESA-N	388.545	3.450	30	30	GGEC	
C=CCO[C@H]1C[C@H](OCc2ccccc2)[C@H]2CO[C@@]1(CCC(OC)OC)O2	100093543	FLMALQGONZROAB-JTJHWIPRSA-N	378.465	3.058	30	30	GGEC	
N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1	1030561	YUJWPFGLJHNVSP-UHFFFAOYSA-N	392.864	3.149	30	30	GGEC	
COCCCNC(=S)N/N=C/c1cccn1-c1ccc(C(F)(F)F)cc1	4364504	HNWMOSIWMKPFLU-WSDLNYQXSA-N	384.427	3.331	30	30	GGEC	
CN(C)/C=N/S(=O)(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1	4300251	SBCGTXUIHXBMDW-LICLKQGHSA-N	383.813	3.319	30	30	GGEC	
C=CCO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OCc2ccccc2)[C@H]1OC(=O)c1ccccc1	44166910	YJCAPLCOTDGLOK-PBRHZFIZSA-N	398.455	3.106	30	30	GGEC	
COCc1cc(=O)nc(/N=C(\N)Nc2ccc(Oc3ccc(Cl)cc3)cc2)[nH]1	20459038	RWCDZNPSFUHOSN-UHFFFAOYSA-N	399.838	3.420	30	30	GGEC	
COc1cc(/C=N/Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	2016941	XOHRDYUXXXTNQL-SRZZPIQSSA-N	375.421	3.357	30	30	GGEC	
COC(=O)[C@H](NC(=O)OC(C)(C)C)[C@H]1CC[C@H](S)C=C1Br	2265352195	VLXICWQHDRUUOD-ATZCPNFKSA-N	380.304	3.040	30	30	GGEC	
O=S(=O)(O)c1ccc(O)c2nc(/C=N/Nc3cccc4cccnc34)ccc12	6528440	NFFPJROARQSGIA-SRZZPIQSSA-N	394.412	3.181	30	30	GGEC	
COC(=O)[C@H](C=NOCc1ccc(Cl)cc1Cl)NC(=O)c1ccccc1	254396752	CZJGRBUVNJRWNB-INIZCTEOSA-N	395.242	3.467	30	30	GGEC	
CCOC(=O)[C@@H](C#N)c1c([N+](=O)[O-])c(=O)n(-c2ccccc2)c2ccccc12	1036801	BZWWOKOOYIIXNJ-HNNXBMFYSA-N	377.356	3.069	30	30	GGEC	
C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C=O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1	31483173	XMFOZWPYGNDNKK-RALWDEMRSA-N	398.499	3.341	30	30	GGEC	biogenic
CC(=O)C1=C(O)C(=O)N(c2ccc(Cl)cc2)[C@H]1C1CCC2(CC1)OCCO2	95937519	NGTZJVUTBPGKSD-KRWDZBQOSA-N	391.851	3.390	30	30	GGEC	
C=CCO[C@H]1C[C@@H](OCc2ccccc2)[C@H]2CO[C@@]1(CCC(OC)OC)O2	263589152	FLMALQGONZROAB-BNDYYXHWSA-N	378.465	3.058	30	30	GGEC	
C[C@@H]1C[C@@H]2O[C@@H]2C[C@@H]1COC(=O)CCCCC(=O)OC[C@@H]1C[C@@H]2O[C@@H]2C[C@H]1C	255985634	LMMDJMWIHPEQSJ-GCSNKARASA-N	394.508	3.260	30	30	GGEC	
CN(C)/C=C1\C(=O)c2ccccc2N(Cc2c(F)cccc2Cl)S1(=O)=O	1044599	NZFMGGQWGURCJH-GZTJUZNOSA-N	394.855	3.415	30	30	GGEC	
CC(C)(C)OC(=O)NCCCNc1cccc(B2OC(C)(C)C(C)(C)O2)c1	225103396	CHDWRRXXHLCQBP-UHFFFAOYSA-N	376.306	3.313	30	30	GGEC	
Cn1c(N2CCOCC2)c(C=NOC(=O)c2ccc(F)cc2)c2ccccc21	254292536	WDPAIMDQTHEXQA-UHFFFAOYSA-N	381.407	3.345	30	30	GGEC	
CSc1noc(-c2ccc(S(=O)(=O)NCc3ccccc3)s2)c1C#N	3120110	VAPVLGVUPAWXQU-UHFFFAOYSA-N	391.499	3.475	30	30	GGEC	
C[C@@H]1CCCCCCCCC[C@H](OC(=O)CCC(=O)O)C(=O)/C=C\C(=O)O1	5735607	CAOCHWFVLJETKN-WEGGENQUSA-N	382.453	3.345	30	30	GGEC	
COc1cccc(N=C(C)N(C)CCNS(=O)(=O)c2ccc(Cl)cc2)c1	254399622	URSYVFXHAXNGEX-UHFFFAOYSA-N	395.912	3.309	30	30	GGEC	
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)/N=C(\N)N1C[C@H](C)O[C@@H](C)C1	33381563	PTJVYXIBOHPIRR-UWVGGRQHSA-N	394.834	3.007	30	30	GGEC	
COc1ccc(S(=O)(=O)N(CCC#N)[C@@H]2CCc3ccccc32)cc1OC	1893607	WMIXDEUTTUIRFF-GOSISDBHSA-N	386.473	3.296	30	30	GGEC	
COc1cc(C=NNC(N)=S)ccc1OCc1cccc(C(F)(F)F)c1	254386489	JWKGRVSWJFHZOU-UHFFFAOYSA-N	383.395	3.460	30	30	GGEC	
CC(C)(C)OC(=O)N1CCc2cc(B3OC(C)(C)C(C)(C)O3)cc(F)c2C1	606302371	JKZUNBZZCAZPJP-UHFFFAOYSA-N	377.265	3.418	30	30	GGEC	
CC(=Nc1ccc(F)cc1)N(C)CCNS(=O)(=O)c1ccc(Cl)cc1	299850172	OMAGXKHTVIIRLA-UHFFFAOYSA-N	383.876	3.439	30	30	GGEC	
Cn1ncc(C(=O)O/N=C(\c2ccccc2)c2ccccc2N)c1-n1cccc1	1027784	VJCBLMUETRXSLH-LKUDQCMESA-N	385.427	3.402	30	30	GGEC	
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(C)C(=O)CO	4212985	FXBVINCSIJOIGL-ODTHGOCZSA-N	390.495	3.171	30	30	GGEC	biogenic,in-man
CCOC(=O)CN(C(=O)CSc1nc(C)cc(C)c1C#N)c1ccccc1	4335511	SGPJDJHZCCZFHY-UHFFFAOYSA-N	383.473	3.259	30	30	GGEC	
C[C@H]1C[C@@H]2O[C@H]2C[C@H]1COC(=O)CCCCC(=O)OC[C@H]1C[C@H]2O[C@H]2C[C@H]1C	255985635	LMMDJMWIHPEQSJ-NHQGGFKJSA-N	394.508	3.260	30	30	GGEC	
COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H]1CC[C@H](S)C=C1Br	2265352197	VLXICWQHDRUUOD-NGZCFLSTSA-N	380.304	3.040	30	30	GGEC	
COc1ccccc1CON=Cc1cccn1-c1nccc(N(C)C)c1C#N	254739791	AWDRTUNZSAJGFT-UHFFFAOYSA-N	375.432	3.369	30	30	GGEC	
COc1cc(NC(=S)N/N=C/c2cccc(OC)c2O)c(OC)cc1Cl	1048189	HXZHWPXUKRXWHU-DJKKODMXSA-N	395.868	3.392	30	30	GGEC	
C[C@@H](CC(=O)O/N=C/c1ccc(C#N)cc1)S(=O)(=O)c1ccc(Cl)cc1	2150560	WZXXKDVPMGBQEH-XMOVILSBSA-N	390.848	3.341	30	30	GGEC	
CN(C)/C=C(/C(=O)c1ccc(C(F)(F)F)cc1)c1nnnn1-c1ccccc1	4342766	BTVKUBZFIAFZNZ-VBKFSLOCSA-N	387.365	3.467	30	30	GGEC	
C=CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	111388524	YJJPIVVOMTXOQC-UHFFFAOYSA-N	389.186	3.153	30	30	GGEC	
Cn1ncc(C(=O)O/N=C/c2ccc(OC(F)(F)F)cc2)c1-n1cccc1	1027793	IMBGMEUQHKUPGY-LSHDLFTRSA-N	378.310	3.300	30	30	GGEC	
CC(C)(C)OC(=O)N1CCc2cc(F)c(B3OC(C)(C)C(C)(C)O3)cc2C1	201338145	OYMMTUNJPXPGLY-UHFFFAOYSA-N	377.265	3.418	30	30	GGEC	
COC(=O)[C@@H](C=NOCc1ccc(Cl)cc1Cl)NC(=O)c1ccccc1	254396753	CZJGRBUVNJRWNB-MRXNPFEDSA-N	395.242	3.467	30	30	GGEC	
C[C@H](CC(=O)O/N=C/c1ccc(C#N)cc1)S(=O)(=O)c1ccc(Cl)cc1	2150565	WZXXKDVPMGBQEH-LNOXHEFASA-N	390.848	3.341	30	30	GGEC	
CS(=O)(=O)OC[C@@H]1CN(Cc2ccccc2)CC[C@H]1c1ccc(F)cc1	22050728	ADWQMOLEYNRWBF-ICSRJNTNSA-N	377.481	3.408	30	30	GGEC	in-vitro
Cc1nnsc1-c1nnc(SCC(=O)c2ccc(C#N)cc2)n1C1CC1	4334309	HAFWJMVLAFUSMR-UHFFFAOYSA-N	382.474	3.287	30	30	GGEC	
C/C(=N\OCCN1CCOCC1)c1ccc(NC(=O)c2cc(C)oc2C)cc1	38802379	FQRIBFGMPREZPY-XQNSMLJCSA-N	385.464	3.222	30	30	GGEC	
COc1ccccc1N=C(C)N(C)CCNS(=O)(=O)c1ccc(Cl)cc1	299846534	COTPPEBGNRIJCC-UHFFFAOYSA-N	395.912	3.309	30	30	GGEC	
N#Cc1ccc(N2CCN(C(=O)c3ccc(OC(F)(F)F)cc3)CC2)cc1	1035965	MLNNKQRMTXSICT-UHFFFAOYSA-N	375.350	3.419	30	30	GGEC	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(/N=C/c3ccccc3O)cc2)n1	1048562	ITDUYWAXGRRWSH-UDWIEESQSA-N	382.445	3.350	30	30	GGEC	
COc1cc(/C=N/NC(=S)Nc2cc(OC)c(Cl)cc2OC)ccc1O	1048193	PHWYXFVJVHYZLQ-DJKKODMXSA-N	395.868	3.392	30	30	GGEC	
CCOC(=O)c1c(C)nsc1N/N=C(\C#N)C(=O)c1ccc(Cl)cc1	1038289	YRCXOGPQNKSUJF-XDHOZWIPSA-N	376.825	3.456	30	30	GGEC	
CC[N+](C)(CC)CCOCCOC(=O)[C@H](c1ccccc1)[N+]1(C)CCCCC1	4214157	UQVDQHWKXJHFEN-QFIPXVFZSA-N	392.584	3.404	30	30	GGEC	in-man
CC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	38611796	XHSVJQFXSJKUIK-MHYQPVDNSA-N	386.488	3.158	30	30	GGEC	
CCOC(=O)c1ccc(N2CCOCC2)c(/N=C/c2cccc(OC)c2O)c1	1037227	QCZMTKPQDWWPSR-HYARGMPZSA-N	384.432	3.165	30	30	GGEC	
Cc1noc(C(F)(F)F)c1C(=O)O/N=C(\N)c1ccc(C(F)(F)F)cc1	4390366	KVSZZVRQXCVIKX-UHFFFAOYSA-N	381.232	3.498	30	30	GGEC	
COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]1CC[C@H](S)C=C1Br	2265352198	VLXICWQHDRUUOD-QXEWZRGKSA-N	380.304	3.040	30	30	GGEC	
CSc1cccc(N/C(=N\S(=O)(=O)c2ccccc2)SCC(=O)O)c1	4695288	VFXQXZNMVRKYSH-UHFFFAOYSA-N	396.515	3.383	30	30	GGEC	
Cc1ccc(C(=O)OC[C@H]2O[C@@H](C#N)C[C@@H]2OC(=O)c2ccc(C)cc2)cc1	1043927	CNZCFLNRRCOAAM-HSALFYBXSA-N	379.412	3.367	30	30	GGEC	
CCCCCCCCCCCCCCCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	607717020	YWVZAOXVXASYID-PBASOCQRSA-N	388.545	3.450	30	30	GGEC	
N#Cc1cccc(C#N)c1Oc1ccc(S(=O)(=O)NCc2ccco2)cc1	1035312	RNNDFCBDAWJTFX-UHFFFAOYSA-N	379.397	3.294	30	30	GGEC	
CC(C)(C)OC(=O)N[C@H]1COCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21	2265385001	OUWYDYSSLGYIAU-INIZCTEOSA-N	375.274	3.082	30	30	GGEC	
C=CCOC(=O)[C@@H](CCCN)NC(=O)OCC1c2ccccc2-c2ccccc21	396690403	CBZOOUVGKPDRHF-OAQYLSRUSA-N	394.471	3.362	30	30	GGEC	
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(O)C(=O)CO	4744035	OWHJNSYSENMCSN-QPUULIFRSA-N	378.484	3.005	30	30	GGEC	
N/C(=N/OC(=O)Nc1cccc(C(F)(F)F)c1)[C@@H]1COc2ccccc2O1	4361901	KWNHVMUIIGJQRF-AWEZNQCLSA-N	381.310	3.366	30	30	GGEC	
COc1cc(NC(=S)N/N=C/c2ccc(O)cc2O)c(OC)cc1Cl	1048191	UEDZLVYOFSFKJP-QGMBQPNBSA-N	381.841	3.089	30	30	GGEC	
CCOC(=O)c1cncc(C#CCOC(=O)c2c(-c3ccccc3)noc2C)c1	3125912	YJEMYAHXSWOBBN-UHFFFAOYSA-N	390.395	3.430	30	30	GGEC	
COc1ccc(N=C(C)N(C)CCNS(=O)(=O)c2ccc(Cl)cc2)cc1	254287572	BNTRNCNLVVLOFR-UHFFFAOYSA-N	395.912	3.309	30	30	GGEC	
CC(=O)OCC(=O)[C@@]12O[C@@H]1C[C@@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C	267329089	QZHWBQCNOKNTPO-JUZYFKRNSA-N	386.488	3.398	30	30	GGEC	
CCOC(=O)[C@H](C#N)c1c([N+](=O)[O-])c(=O)n(-c2ccccc2)c2ccccc12	1036802	BZWWOKOOYIIXNJ-OAHLLOKOSA-N	377.356	3.069	30	30	GGEC	
CC(=O)OCC(=O)[C@@]12O[C@@H]1C[C@@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	267329095	QZHWBQCNOKNTPO-UCAJZEKNSA-N	386.488	3.398	30	30	GGEC