smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC1(C)C(=O)N(C[C@H]2CO2)C(=O)N1CN1C(=O)N(C[C@H]2CO2)C(=O)C1(C)C	864093	ACIHZCDFRRWAQZ-QWRGUYRKSA-N	380.401	-0.173	30	40	GBEB	
O=C[C@@H](O)[C@@H](O)[C@H](O)COc1cc(CO)cc2c1C(=O)c1ccccc1C2=O	4404443	UYKVHRDZCLQKBM-STXHMFSFSA-N	386.356	-0.385	30	40	GBEB	
CC(=O)N[C@H](C=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O	5063582	IQZPSLFUPRAAFH-KLHDSHLOSA-N	389.357	-0.952	30	40	GBEB	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](O)[C@H](N3CCOCC3)[C@@H]3CO[C@@H]2O3)cc1	101203355	FVCRHHCHBAMIEU-DMRKSPOLSA-N	385.438	-0.114	30	40	GBEB	
C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)NC(=O)NC2CC2)c1	16558637	CZATZJMJNVRNHG-UHFFFAOYSA-N	379.394	-0.257	30	40	GBEB	
COC(=O)[C@H](NC(=O)C(=O)N[C@H](C(=O)OC)C(C)(C)S)C(C)(C)S	18096883	PBLWTICLRGLFBS-OCAPTIKFSA-N	380.488	-0.281	30	40	GBEB	
CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	31154891	SWYRVCGNMNAFEK-MHXFFUGFSA-N	386.441	-0.576	30	40	GBEB	biogenic,in-vitro
C#C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)[C@@H]1CCCO1	521393981	VBVXOMRTKFKGIJ-HOTGVXAUSA-N	391.449	-0.282	30	40	GBEB	
N#Cc1ncn(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1	12924905	WBHYGJCMIJIKIG-UHFFFAOYSA-N	376.398	-0.191	30	40	GBEB	
N#Cc1c2n(c(=O)n(CC(=O)N(C3CC3)[C@@H]3CCS(=O)(=O)C3)c1=O)CCC2	7187491	CEXXPVPYIJGPHG-GFCCVEGCSA-N	392.437	-0.994	30	40	GBEB	
CC(=O)N[C@H](C=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O	5063576	IQZPSLFUPRAAFH-LVQVYYBASA-N	389.357	-0.952	30	40	GBEB	
CCCNC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@@H]3CN21	104106049	MFUIQIIDSGSITA-SOEFQARXSA-N	376.413	-0.610	30	40	GBEB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(/C=N\Nc1ccccc1)=N\Nc1ccccc1	18206539	DYJQLKKHVVZAOP-QHWWMKMUSA-N	388.424	-0.012	30	40	GBEB	
C[C@H]1CN(S(=O)(=O)N(C)CCC#N)CCN1S(=O)(=O)N(C)CCC#N	24755299	SWLGFZLKBCEMTQ-ZDUSSCGKSA-N	392.507	-0.827	30	40	GBEB	
C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@@H]2SC1	8584438	RTXOFQZKPXMALH-HYPSZOGVSA-N	395.422	-0.172	30	40	GBEB	in-vitro
C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NO)c3csc(N)n3)[C@H]2SC1	256000206	RTXOFQZKPXMALH-PRHODGIISA-N	395.422	-0.172	30	40	GBEB	investigational
C#C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)[C@H]1CCCO1	521393982	VBVXOMRTKFKGIJ-HZPDHXFCSA-N	391.449	-0.282	30	40	GBEB	
Cn1c([N+](=O)[O-])cnc1/C=N\N1CCN(/N=C/c2ncc([N+](=O)[O-])n2C)CC1	17109267	VAQAPFZZUCFMRC-ZZDPWUPLSA-N	390.364	-0.044	30	40	GBEB	
NC1=NC(=O)/C(=N\Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(O)=N1	9440830	HTGRSTDEQRXTQJ-UHFFFAOYSA-N	380.386	-0.713	30	40	GBEB	
N#CCC(=O)Nc1ccc(C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)cc1	7238892	XBTXGLLAJZFNFR-ZDUSSCGKSA-N	379.394	-0.001	30	40	GBEB	
COc1ccc(S(=O)(=O)N=C2NCN(CCN3CCOCC3)CN2)cc1	40387154	PULRDGNLURGAFB-UHFFFAOYSA-N	383.474	-0.518	30	40	GBEB	
O=C(O)/C(=N\Nc1cc(C(F)(F)F)ccc1[N+](=O)[O-])[C@@H](O)[C@H](O)[C@H](O)CO	35193483	UBDKXPAVOKUBAO-YENTVNKMSA-N	397.262	-0.459	30	40	GBEB	
CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)O[C@@H](CO)[C@@H](OS(C)(=O)=O)[C@H]1O	4530798	YFFGUILUCDKECD-GVRJEKJASA-N	389.426	-0.869	30	40	GBEB	
O=C1NC(=S)N=C(O)/C1=N\Nc1cccc(S(=O)(=O)N2CCOCC2)c1	9090390	AIUUDBRPCHCOTG-UHFFFAOYSA-N	397.438	-0.153	30	40	GBEB	
C=CCNc1nc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cs1	3569585	IGKMNDVILDLRFL-UHFFFAOYSA-N	379.398	-0.240	30	40	GBEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccc3c(c2)OCO3)c1=O	6112889	DNYASKOJIWINLP-UHFFFAOYSA-N	386.364	-0.089	30	40	GBEB	
C=C(C)Cn1c(N2CCN(CC(=O)OC)CC2)nc2c1c(=O)[nH]c(=O)n2C	35877382	GXTLOTGKEDSIQA-UHFFFAOYSA-N	376.417	-0.706	30	40	GBEB	
COC(=O)C1=C2C(=O)NCCN2[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1=O	17079232	KOOUEJBVXRRBLX-LLVKDONJSA-N	388.336	-0.266	30	40	GBEB	
C#CCOCCOCCOCCOCCOCC(=O)ON1C(=O)CCC1=O	888086748	BNRYRRHZTIDZOR-UHFFFAOYSA-N	387.385	-0.690	30	40	GBEB	
COc1ccc(/C=C/C(=O)[C@@H](C#N)C(N)=O)cc1S(=O)(=O)N1CCOCC1	102780375	DWXJUCNVDQQJPV-CXLRFSCWSA-N	393.421	-0.077	30	40	GBEB	
CC(=O)/C=C/[C@]1(O)[C@H](C)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C	35271344	ISXANBIHUVHPID-PGTZDTRSSA-N	388.457	-0.496	30	40	GBEB	biogenic,in-vitro
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(/C=N\Nc1ccccc1)=N/Nc1ccccc1	104037316	DYJQLKKHVVZAOP-CNFHWVDXSA-N	388.424	-0.012	30	40	GBEB	
N#CC1(NC(=O)CN2CCN(CC(=O)N3CCOCC3)CC2)CCCCC1	23324391	NQQRPGHWVYNGFW-UHFFFAOYSA-N	377.489	-0.195	30	40	GBEB	
CC(=O)OC[C@@H]1O[C@@H](n2nc(C#N)c(C#N)n2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5572970	MNEUJADKDRGRJW-ZQDZILKHSA-N	377.313	-0.655	30	40	GBEB	
CC1=CC(=O)CC(C)(C)[C@H]1/C=C/[C@@H](CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	31161212	PYYCXUBJCCEGKB-UTLQJJODSA-N	386.441	-0.719	30	40	GBEB	biogenic,in-vitro
COC(=O)[C@]1(OC(=O)CCC(=O)O)C(=O)NC2=C1C(=O)c1ccccc1C2=O	5663618	WXJGNITZZJQVEN-GOSISDBHSA-N	387.300	-0.231	30	40	GBEB	
C=C(C)Cn1c(N2CCN(CC(=O)OCC)CC2)nc2c1c(=O)[nH]c(=O)n2C	36370473	BJPMNLLQDAFPKI-UHFFFAOYSA-N	390.444	-0.316	30	40	GBEB	
CNC(=O)/C(C#N)=c1\s/c(=C2\SC(=O)NC2=O)c(=O)n1-c1ccccc1	4540087	MKLHQVCQZBAUFE-DRUYEIKASA-N	386.414	-0.590	30	40	GBEB	
C#C[C@@H]1COCCN1C(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	521394776	IVWIBKURVXKJOP-CQSZACIVSA-N	377.422	-0.719	30	40	GBEB	
CC(=O)N[C@H](CCCN/C(N)=N/[N+](=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1	25665472	MJLXCIPMAXYBEK-GFCCVEGCSA-N	381.349	-0.086	30	40	GBEB	
CS(=O)(=O)N1CCC(C(=O)N2CC[C@@H](Oc3nccnc3C#N)C2)CC1	225800222	OHQUFWNDYOGVTF-CYBMUJFWSA-N	379.442	0.000	30	40	GBEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C[C@H](O)CN2CCOCC2)CC1	23673471	SMYNEPCCGMGILS-KRWDZBQOSA-N	394.497	-0.442	30	40	GBEB	
C=CCOC[C@H](O)Cn1c(NCc2cccnc2)nc2c1c(=O)[nH]c(=O)n2C	4318013	RLCIKHHFWJLHAO-CYBMUJFWSA-N	386.412	-0.006	30	40	GBEB	
CNS(=O)(=O)Cc1ccccc1CNc1c(C#N)c(=O)n(C)c(=O)n1C	14279883	SOXOYJQWVKYLLL-UHFFFAOYSA-N	377.426	-0.383	30	40	GBEB	
CC(=O)C=C=C1C(C)(C)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@]1(C)O	35465752	OSUSRWMGHUUXBY-ZBBPMGHLSA-N	386.441	-0.587	30	40	GBEB	biogenic,in-vitro
C=CCn1c(=O)n(CC=C)c(=O)n(C[C@H](O)COc2ccc(OC)cc2)c1=O	31584681	RCERBSXOKBRKAF-AWEZNQCLSA-N	389.408	-0.008	30	40	GBEB	
C=CCn1c(=O)n(CC=C)c(=O)n(C[C@@H](O)COc2ccc(OC)cc2)c1=O	31584684	RCERBSXOKBRKAF-CQSZACIVSA-N	389.408	-0.008	30	40	GBEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccc([N+](=O)[O-])cc3)n2CCO)n(C)c1=O	5226256	KERRDMUMOLTXIG-RQZCQDPDSA-N	387.356	-0.220	30	40	GBEB	biogenic
Cc1ccc2c(c1)/C(=N\N=C1/NC(=O)[C@@H](CC(=O)NCC(=O)O)S1)C(=O)N2	16713055	KMIJKWIZCKVADS-SNVBAGLBSA-N	389.393	-0.170	30	40	GBEB	
N#C[C@@H]1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@]12C(=O)Nc1ccccc12	40385319	KDCCJJZBHAWDFV-NSPYISDASA-N	392.375	-0.063	30	40	GBEB	
COc1ccc(NC(=O)/C(C#N)=N/Nc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1	8661033	SSBJADMWNNBGFZ-SSDVNMTOSA-N	396.367	-0.101	30	40	GBEB	
Cn1c(=O)c2c(ncn2Cc2nc3ccccc3c(=O)n2CC#N)n(C)c1=O	7064713	FFFFPJHGTJXJPM-UHFFFAOYSA-N	377.364	-0.285	30	40	GBEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2cccc(C(=O)NC)c2)c1=O	7291254	OWIPTRYCNLFAQJ-UHFFFAOYSA-N	399.407	-0.458	30	40	GBEB	
Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2cccc(C#N)c2)n(C)c1=O	9438501	CJRFQEOBWLVUFM-UHFFFAOYSA-N	396.363	-0.513	30	40	GBEB	
C[C@H](O)Cn1c(N/N=C2/C(=O)Nc3ccccc32)nc2c1c(=O)[nH]c(=O)n2C	9849222	BYCYVKPPBJDJBX-QMMMGPOBSA-N	383.368	-0.428	30	40	GBEB	
CO[C@H]1O[C@@H](CN)[C@@H](OS(C)(=O)=O)[C@@H](OC)[C@H]1NC(=O)c1ccccc1	39945485	DFDNDTSGSUBKDG-ADVQIIOHSA-N	388.442	-0.525	30	40	GBEB	
COCCNC(=O)CN1CCN(C[C@@H](O)COc2ccc(C#N)cc2)CC1	58146263	INVRWEFZHWFQEX-QGZVFWFLSA-N	376.457	-0.322	30	40	GBEB	
CC(=O)O[C@H](COS(C)(=O)=O)[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@@H]1OC(C)=O	9637030	GACYQHCHYHMTIS-VEGXAWMVSA-N	382.387	-0.298	30	40	GBEB	
N=C1N=C(O)NC(=O)/C1=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	100846327	ILIIWLNAPNZMRR-YBFXNURJSA-N	380.386	-0.504	30	40	GBEB	
O=C(O)/C(=N\Nc1cc(C(F)(F)F)ccc1[N+](=O)[O-])[C@H](O)[C@@H](O)[C@@H](O)CO	16384611	UBDKXPAVOKUBAO-ZNKMVTFISA-N	397.262	-0.459	30	40	GBEB	
CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C#N)OC(C)=O	4683468	INCBLRCTSZYSJE-FPCVCCKLSA-N	387.341	-0.200	30	40	GBEB	
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C#N)OC(C)=O	4683466	INCBLRCTSZYSJE-QXSJWSMHSA-N	387.341	-0.200	30	40	GBEB	
C=CCN1C(=O)NC(=O)/C(=C(/C)NCCN2CCN(C(=S)NC)CC2)C1=O	20292421	MQFMDMFAHRKLGH-OUKQBFOZSA-N	394.501	-0.764	30	40	GBEB	
COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cn(CCS(C)(=O)=O)c1=O	202756437	NIYRSQVHUGKVKT-UHFFFAOYSA-N	385.247	-0.021	30	40	GBEB	
O=C1NC(=O)C(=NNc2ccc(S(=O)(=O)N3CCCCC3)cc2)C(=O)N1	8398516	MVBYVGZBHBSXST-UHFFFAOYSA-N	379.398	-0.005	30	40	GBEB	
C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/O)c3csc(N)n3)[C@@H]2SC1	14768522	RTXOFQZKPXMALH-HBNYPJHTSA-N	395.422	-0.172	30	40	GBEB	in-vitro
CC(=O)O[C@H]1CO[C@@H](n2cnc(C#N)c2C#N)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5386024	KPIOTNXTNODTPK-ZJIFWQFVSA-N	376.325	-0.050	30	40	GBEB	
CC1(C)C(=O)N(C[C@H]2CO2)C(=O)N1CN1C(=O)N(C[C@@H]2CO2)C(=O)C1(C)C	13382311	ACIHZCDFRRWAQZ-PHIMTYICSA-N	380.401	-0.173	30	40	GBEB	
CC(C)=CC[C@]12O[C@@H]1[C@@H]1O[C@H](C(C)(C)O)C[C@]1(O)[C@H](OS(=O)(=O)O)[C@@H]2O	1772591319	STDHBBKYKHNNON-CRIAVCEWSA-N	394.442	-0.298	30	40	GBEB	
Nc1ncnc2c1nc(N/N=C/c1ccco1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	9271721	ZXYMWJFGLVDXDC-YSSHQLGOSA-N	375.345	-0.941	30	40	GBEB	
C#CCNC(=O)Cn1c(=O)c2c(ncn2CCOC)n(Cc2ccccc2)c1=O	22609976	ZLUJIBPBFDZWCK-UHFFFAOYSA-N	395.419	-0.196	30	40	GBEB	
CC(=O)C=C=C1C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@]1(C)O	34614538	OSUSRWMGHUUXBY-YARXSPMZSA-N	386.441	-0.587	30	40	GBEB	biogenic,in-vitro
CC(=O)C=C=C1C(C)(C)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@]1(C)O	35465756	OSUSRWMGHUUXBY-WRRTUZSUSA-N	386.441	-0.587	30	40	GBEB	biogenic,in-vitro
C[C@H](/C=C/[C@H]1C(CO)=CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	166160292	AURHKHAKYLTFJN-YIOPDIOLSA-N	386.441	-0.719	30	40	GBEB	biogenic,in-vitro
COC(=O)/C(=N\NC(N)=S)[C@@H](C(=O)OC)C(=O)C(=O)Nc1ccc(C)cc1	16957764	PPTHZKAVQOQLDA-NNRPXQMMSA-N	394.409	-0.346	30	40	GBEB	
COC(=O)[C@H](NC(=O)C(=O)N[C@@H](C(=O)OC)C(C)(C)S)C(C)(C)S	4809372	PBLWTICLRGLFBS-YUMQZZPRSA-N	380.488	-0.281	30	40	GBEB	
COC(=O)/C(=N/NC(N)=S)[C@@H](C(=O)OC)C(=O)C(=O)Nc1ccc(C)cc1	5810095	PPTHZKAVQOQLDA-CPWHCIOUSA-N	394.409	-0.346	30	40	GBEB	
CN(CC(=O)NCC(=O)NCC(F)(F)F)S(=O)(=O)c1ccc(C#N)cc1	40146256	BJCCRSGGLHWUPJ-UHFFFAOYSA-N	392.359	-0.027	30	40	GBEB	
O=C(O)/C(=N\Nc1cc(C(F)(F)F)ccc1[N+](=O)[O-])[C@H](O)[C@@H](O)[C@H](O)CO	16384608	UBDKXPAVOKUBAO-PZXKOSHMSA-N	397.262	-0.459	30	40	GBEB	
C=CCOC[C@@H](O)Cn1c(N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C	4317919	DHYSOYDHXSOHQS-ZDUSSCGKSA-N	377.445	-0.013	30	40	GBEB	
CC(=O)OC[C@H]1O[C@@H](n2nc(C#N)c(C#N)n2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5572972	MNEUJADKDRGRJW-APIJFGDWSA-N	377.313	-0.655	30	40	GBEB	
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1cnc(N)s1	8740416	JYMYFOQORDMWJK-KPLGQKMUSA-N	383.411	-0.556	30	40	GBEB	biogenic
CN(C)c1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)cc1	4170705	RICRBSPCZWCVQA-YBFXNURJSA-N	385.428	-0.062	30	40	GBEB	biogenic
COc1cccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](C)O)c1O	10272086	CJQCVQBXARZSMI-NKXMEUTISA-N	388.384	-0.036	30	40	GBEB	
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=CCS[C@@H]12)c1csc(N)n1	3830478	NNULBSISHYWZJU-CHIKPUOMSA-N	383.411	-0.556	30	40	GBEB	
O=C1[C@H]2[C@H](C(=O)N1CC#CCN1C(=O)[C@@H]3[C@@H]4CC[C@H](O4)[C@@H]3C1=O)[C@H]1CC[C@H]2O1	100487988	PHDHWFLOCQBQQA-ZAZLLSGESA-N	384.388	-0.685	30	40	GBEB	
CC(C)=CC[C@]12O[C@@H]1[C@@H]1O[C@H](C(C)(C)O)C[C@]1(O)[C@@H](OS(=O)(=O)O)[C@H]2O	1772591321	STDHBBKYKHNNON-UUDMHTPMSA-N	394.442	-0.298	30	40	GBEB	
CC(=O)N[C@@H](C=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O	5063579	IQZPSLFUPRAAFH-ZJIFWQFVSA-N	389.357	-0.952	30	40	GBEB	
C[C@@H](C(C=NNC(N)=S)=NNC(N)=S)N1C(=O)c2ccccc2C1=O	263604419	OPXFZJLGAZHBMA-ZETCQYMHSA-N	377.455	-0.321	30	40	GBEB	
CC(=O)/C=C/[C@]1(O)[C@@H](C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C	35271341	ISXANBIHUVHPID-XWOQFABHSA-N	388.457	-0.496	30	40	GBEB	biogenic,in-vitro
N#Cc1c2n(c(=O)n(CC(=O)NCCc3ccc4c(c3)OCCO4)c1=O)CCC2	11175546	WBFSQSPWUQEXLC-UHFFFAOYSA-N	396.403	-0.042	30	40	GBEB	
CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1	271776499	NNULBSISHYWZJU-GZMMTYOYSA-N	383.411	-0.556	30	40	GBEB	
CO[C@H]1O[C@@H](CN)[C@@H](OS(C)(=O)=O)[C@H](OC)[C@H]1NC(=O)c1ccccc1	39945486	DFDNDTSGSUBKDG-YTBGYOSVSA-N	388.442	-0.525	30	40	GBEB	
C#CCNC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	15407519	YHQNPTZNYBTXPP-UHFFFAOYSA-N	379.438	-0.487	30	40	GBEB	
C#CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NCc1ccc(F)cc1	5000469	RVFASPDTYORNEO-FMWYQGOYSA-N	397.406	-0.028	30	40	GBEB	
C#CCNC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1OC	7077783	QHPWVFAFMOKQDV-UHFFFAOYSA-N	396.421	-0.378	30	40	GBEB	
COC(=O)/C=c1/s/c(=C(\C#N)C(=O)N2CCOCC2)n(-c2ccccc2)c1=O	2233571	QLWYDLVNQHQISZ-KCWLVHILSA-N	399.428	-0.614	30	40	GBEB	
Cn1c([N+](=O)[O-])cnc1/C=N/N1CCN(/N=C/c2ncc([N+](=O)[O-])n2C)CC1	8648921	VAQAPFZZUCFMRC-ZEELXFFVSA-N	390.364	-0.044	30	40	GBEB	
Cn1c(=O)c2ccccc2n2c(Cn3c(=O)c(C#N)c4n(c3=O)CCC4)nnc12	22081203	VPEDXSHNZJUWBB-UHFFFAOYSA-N	389.375	-0.229	30	40	GBEB	
NC1=NC(=O)NC(=O)/C1=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	11847420	ILIIWLNAPNZMRR-ODLFYWEKSA-N	380.386	-0.918	30	40	GBEB	
CC(C)NC(=O)c1cnn2c1C[C@@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)CC2	527492733	LLDIHEFQFQPTMD-LBPRGKRZSA-N	399.455	-0.035	30	40	GBEB	
Nc1ncnc2c1nc(N/N=C/c1cccs1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	8740473	YUVTUYJOQQZKEH-SMAZOPGASA-N	391.413	-0.473	30	40	GBEB	
C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@@H]2SC1	8584440	RTXOFQZKPXMALH-HWQDRANHSA-N	395.422	-0.172	30	40	GBEB	
COc1cc(OC)nc(N/C(O)=N/S(=O)(=O)c2c(C(=O)O)cnn2C)n1	31334241	VXMNDQDDWDDKOQ-UHFFFAOYSA-N	386.346	-0.360	30	40	GBEB	in-vitro
CCc1nnc(N/N=C/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)n1N	98086400	KWIDRZBIJZPILV-AWNIVKPZSA-N	390.403	-0.506	30	40	GBEB	
CC(C)=CC[C@]12O[C@@H]1[C@@H]1O[C@H](C(C)(C)O)C[C@]1(O)[C@H](OS(=O)(=O)O)[C@H]2O	1772591318	STDHBBKYKHNNON-BLXZSPOESA-N	394.442	-0.298	30	40	GBEB	
C[C@@H](O)Cn1c(N/N=C2/C(=O)Nc3ccccc32)nc2c1c(=O)[nH]c(=O)n2C	9849223	BYCYVKPPBJDJBX-MRVPVSSYSA-N	383.368	-0.428	30	40	GBEB	
Cc1ccc2c(c1)C(=NN=C1NC(=O)[C@H](CC(=O)NCC(=O)O)S1)C(=O)N2	2668748	KMIJKWIZCKVADS-JTQLQIEISA-N	389.393	-0.170	30	40	GBEB	
C=CCNC(=O)C(=O)NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1	22228140	FRADRXPSANZZPL-UHFFFAOYSA-N	381.454	-0.332	30	40	GBEB	
CCCNC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@@H]3CN21	101254171	MFUIQIIDSGSITA-KWPVARAFSA-N	376.413	-0.610	30	40	GBEB	
C[N+]1(CCNC2=CC(=O)C(NCC[N+]3(C)CCOCC3)=CC2=O)CCOCC1	1703469	IQRHBLSGOMSFBZ-UHFFFAOYSA-P	394.516	-0.961	30	40	GBEB	
C#C[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)[C@@H]1CCCO1	521393980	VBVXOMRTKFKGIJ-CVEARBPZSA-N	391.449	-0.282	30	40	GBEB	
CC(=O)O[C@@H]1CO[C@H](n2cnc(C#N)c2C#N)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5386021	KPIOTNXTNODTPK-FPCVCCKLSA-N	376.325	-0.050	30	40	GBEB	
N#Cc1c2n(c(=O)n(CC(=O)N(C3CC3)[C@H]3CCS(=O)(=O)C3)c1=O)CCC2	7187493	CEXXPVPYIJGPHG-LBPRGKRZSA-N	392.437	-0.994	30	40	GBEB	
CC(=O)N1CN(C(C)=O)[C@H](N(CCC#N)[N+](=O)[O-])[C@@H]1N(CCC#N)[N+](=O)[O-]	18182029	NWXQDJSRWDVNLD-BETUJISGSA-N	382.337	-0.879	30	40	GBEB	
O=C(O)/C(=N\Nc1cc(C(F)(F)F)ccc1[N+](=O)[O-])[C@@H](O)[C@@H](O)[C@H](O)CO	35193485	UBDKXPAVOKUBAO-SXCRKEAUSA-N	397.262	-0.459	30	40	GBEB	
CC(=O)OC[C@@H]1O[C@@H](n2nc(C#N)c(C#N)n2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5572973	MNEUJADKDRGRJW-LJISPDSOSA-N	377.313	-0.655	30	40	GBEB	
N#Cc1ncn(CC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)n1	21914568	HOOBJQYSXUWJDF-HNNXBMFYSA-N	382.380	-0.339	30	40	GBEB	
CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C=O)OC(C)=O	88462984	UAOKXEHOENRFMP-LVQVYYBASA-N	390.341	-0.525	30	40	GBEB	
NC(N)=NCCC[C@@H](N)C(=O)N1CCC[C@@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1	35024594	IUMFVSMNETWFNX-ZIAGYGMSSA-N	391.432	-0.095	30	40	GBEB	
N#Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC[C@H]2CCCO2)cc1	32691733	RTIRYGYYUMUAPX-CYBMUJFWSA-N	381.410	-0.325	30	40	GBEB	
COC(=O)C(=NNc1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)OC	105252234	JIJWAVHIYITLMF-UHFFFAOYSA-N	385.398	-0.179	30	40	GBEB	
C#C[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)[C@H]1CCCO1	521393983	VBVXOMRTKFKGIJ-JKSUJKDBSA-N	391.449	-0.282	30	40	GBEB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)Cn2cnc(C#N)n2)CC1	12972400	SBBBJAOEONROLI-UHFFFAOYSA-N	379.402	-0.712	30	40	GBEB	
CCCNC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(N)=O)[C@]1(OC)[C@H]3N[C@@H]3CN21	100320631	MFUIQIIDSGSITA-QXMCRVDTSA-N	376.413	-0.610	30	40	GBEB	
CN(C(=O)Cn1cnc(C#N)n1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12758730	KEYQHYFDLGQJGQ-UHFFFAOYSA-N	380.368	-0.707	30	40	GBEB	
C#CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NCc1ccc(F)cc1	100466314	RVFASPDTYORNEO-HYZGJNHZSA-N	397.406	-0.028	30	40	GBEB	
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C[C@@H]2O)cc1	13673329	CNGFNNCQXVJZDZ-GZBFAFLISA-N	382.394	-0.101	30	40	GBEB	
COc1cccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](C)O)c1O	10272085	CJQCVQBXARZSMI-LLADZKGESA-N	388.384	-0.036	30	40	GBEB	
O=C(O)CNC(=O)C[C@@H]1S/C(=N/N=C2\C(=O)Nc3ccccc32)NC1=O	15057041	FQMGKBQELOWNKT-VIFPVBQESA-N	375.366	-0.479	30	40	GBEB	
CO[C@H]1O[C@H](CN)[C@@H](OS(C)(=O)=O)[C@@H](OC)[C@H]1NC(=O)c1ccccc1	39945487	DFDNDTSGSUBKDG-FAHYXWLWSA-N	388.442	-0.525	30	40	GBEB	
COC(=O)/C(=N\NC(N)=S)[C@H](C(=O)OC)C(=O)C(=O)Nc1ccc(C)cc1	17211613	PPTHZKAVQOQLDA-LWELBDGCSA-N	394.409	-0.346	30	40	GBEB	
CCn1c(N)c(C(=O)CN2CCN(c3cc(C#N)ccn3)CC2)c(=O)[nH]c1=O	52508489	PFJONEYAISEHQL-UHFFFAOYSA-N	383.412	-0.590	30	40	GBEB	
N#Cc1ccc(NC(=O)C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1	95461142	WCPKOIPIUCAYPO-UHFFFAOYSA-N	385.424	-0.500	30	40	GBEB	
COc1cc(/C=N/N2CC(=O)NC2=O)ccc1OCC(=O)N1CCOCC1	8216948	IYPVLAWATVWDNP-GIJQJNRQSA-N	376.369	-0.182	30	40	GBEB	
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](O)[C@H](N3CCOCC3)[C@@H]3CO[C@@H]2O3)cc1	101203350	FVCRHHCHBAMIEU-BQJWPVKWSA-N	385.438	-0.114	30	40	GBEB	
Nc1ncnc2c1nc(N/N=C/c1cccs1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	8740475	YUVTUYJOQQZKEH-ZXZXLEMUSA-N	391.413	-0.473	30	40	GBEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCNC(=O)[C@@H]2CC(=O)OC)cc1	25026888	ZGMQHCUOQFTBTN-AWEZNQCLSA-N	393.421	-0.898	30	40	GBEB	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N4CCCC4)C3=O)N1C[C@@H]1N[C@@H]12	95856364	IWUUZLDYISMSIM-HSVDZBDXSA-N	388.424	-0.514	30	40	GBEB	
C=CCN1C(=O)NC(=O)/C(=C(/CC)NCCN2CCN(C(C)=O)CC2)C1=O	20332200	GWFXWIKZULBXLR-CCEZHUSRSA-N	377.445	-0.331	30	40	GBEB	
C#C[C@H]1COCCN1C(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	521394775	IVWIBKURVXKJOP-AWEZNQCLSA-N	377.422	-0.719	30	40	GBEB	
COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)CO)cc1	9088477	WBMPULPUKRXAPR-TUVHXFJTSA-N	388.384	-0.769	30	40	GBEB	
Nc1ncnc2c1nc(N/N=C/c1ccccc1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	8740542	BYHXYKVPYGWHQF-ZETBQUEVSA-N	385.384	-0.534	30	40	GBEB	
CC(=O)O[C@H]1[C@@H]([C@@H](COS(C)(=O)=O)OC(C)=O)O[C@@H]2OC(C)(C)O[C@H]12	8722207	GACYQHCHYHMTIS-UJPOAAIJSA-N	382.387	-0.298	30	40	GBEB	biogenic
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(/C=N/Nc1ccccc1)=N\Nc1ccccc1	16891685	DYJQLKKHVVZAOP-AJNAJCGCSA-N	388.424	-0.012	30	40	GBEB	
NC(N)=NCCC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1	35024591	IUMFVSMNETWFNX-KGLIPLIRSA-N	391.432	-0.095	30	40	GBEB	
C=CCn1c(=O)n(CC=C)c(=O)n(Cc2cc(=O)n3c(C)csc3n2)c1=O	22132859	RYJNBOAMHBALFB-UHFFFAOYSA-N	387.421	-0.030	30	40	GBEB	
CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)O[C@@H](CO)[C@@H](OS(C)(=O)=O)[C@@H]1O	4530800	YFFGUILUCDKECD-RBZJEDDUSA-N	389.426	-0.869	30	40	GBEB	
N#CCC(=O)Nc1ccc(C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	7238891	XBTXGLLAJZFNFR-CYBMUJFWSA-N	379.394	-0.001	30	40	GBEB	
COC(=O)[C@@]1(OC(=O)CCC(=O)O)C(=O)NC2=C1C(=O)c1ccccc1C2=O	1591391	WXJGNITZZJQVEN-SFHVURJKSA-N	387.300	-0.231	30	40	GBEB	
C/C=C/C=C\C(O)=C1\C(=O)[C@@]2(C)C(=O)[C@](C)(O)[C@H]1[C@]1(O)CO[C@](O)(CO)C[C@H]21	1772591474	CFELOEAQUHFCCH-BSXUHAFFSA-N	394.420	-0.082	30	40	GBEB	
O=C1[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)N1CC#CCN1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O	100487994	PHDHWFLOCQBQQA-RBUXXVSOSA-N	384.388	-0.685	30	40	GBEB	
O=C[C@@H](O)[C@H](O)[C@H](O)COc1cc(CO)cc2c1C(=O)c1ccccc1C2=O	4404445	UYKVHRDZCLQKBM-SXGZJXTBSA-N	386.356	-0.385	30	40	GBEB	
NCCOCCOCCOCCOCCOCCOCCOCCS	575409817	VOHSYYAURSDKBQ-UHFFFAOYSA-N	385.523	-0.009	30	40	GBEB	
Nc1ncnc2c1nc(N/N=C\c1ccco1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	96220826	ZXYMWJFGLVDXDC-KNXCXGSQSA-N	375.345	-0.941	30	40	GBEB	
Cn1c(N2CCN([C@@H](C(N)=O)c3ccccc3)CC2)c(C#N)c(=O)n(C)c1=O	12791199	BTWUEBVMJCSYFF-OAHLLOKOSA-N	382.424	-0.696	30	40	GBEB	
CSc1nc(=NC2CCN(c3cn(C)c(=O)n(C)c3=O)CC2)c(C#N)c[nH]1	1889098681	OVHPUGJAKHNRGC-UHFFFAOYSA-N	387.469	-0.030	30	40	GBEB	
C=CCNC(=O)NC(=O)COC(=O)CCNC1=NS(=O)(=O)c2ccccc21	8944445	JCGQKXMWGTWBBL-UHFFFAOYSA-N	394.409	-0.330	30	40	GBEB	
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@@H]12)c1csc(N)n1	11616979	MQLRYUCJDNBWMV-HYPSZOGVSA-N	397.438	-0.166	30	40	GBEB	
CCCCCCCNc1nc2c(=O)[nH]c(N)nc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	70665340	VIXZYDSYQIRJMT-SDBHATRESA-N	396.448	-0.304	30	40	GBEB	biogenic
CN(C)C(=O)CNC(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	10080853	CEKKFOFZEHHANJ-UHFFFAOYSA-N	379.442	-0.338	30	40	GBEB	
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)CO)c1ccccc1O	9291590	DXAASZKCHDMAER-YPZZKDGISA-N	388.384	-0.682	30	40	GBEB	
C#CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccc(F)cc1	1351229	RVFASPDTYORNEO-RZSFDFLPSA-N	397.406	-0.028	30	40	GBEB	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)NCc2ccco2)cc1	12972283	YOBMVYGVIXWIGZ-UHFFFAOYSA-N	376.394	-0.138	30	40	GBEB	
O=C[C@@H](O)[C@H](O)[C@@H](O)COc1cc(CO)cc2c1C(=O)c1ccccc1C2=O	100735329	UYKVHRDZCLQKBM-SIFCLUCFSA-N	386.356	-0.385	30	40	GBEB	
C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(=NO)c3csc(N)n3)[C@H]2SC1	256000207	RTXOFQZKPXMALH-QPUJVOFHSA-N	395.422	-0.172	30	40	GBEB	
CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	31155124	XTODSGVDHGMKSN-CVIWVNNASA-N	386.441	-0.587	30	40	GBEB	biogenic,in-vitro
Cn1c([N+](=O)[O-])cnc1/C=N\N1CCN(/N=C\c2ncc([N+](=O)[O-])n2C)CC1	5386189	VAQAPFZZUCFMRC-MZAUSLISSA-N	390.364	-0.044	30	40	GBEB	
O=C1NC(=S)N=C(O)/C1=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	6017155	AWYYCRBQSJWMQB-UHFFFAOYSA-N	397.438	-0.153	30	40	GBEB	
C#CCNC(=O)N1CC(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1	79101261	SJPMUANWXJJGPF-UHFFFAOYSA-N	386.474	-0.104	30	40	GBEB	
Nc1ncnc2c1nc(N/N=C/c1ccco1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	8740523	ZXYMWJFGLVDXDC-SMAZOPGASA-N	375.345	-0.941	30	40	GBEB	
C[C@@H]1CN(S(=O)(=O)N(C)CCC#N)CCN1S(=O)(=O)N(C)CCC#N	24755294	SWLGFZLKBCEMTQ-CYBMUJFWSA-N	392.507	-0.827	30	40	GBEB	
N=C1N=C(O)NC(=O)/C1=N/Nc1cccc(S(=O)(=O)N2CCOCC2)c1	110143320	SQEICCJHZQNSLF-YBFXNURJSA-N	380.386	-0.504	30	40	GBEB	
N#C[C@H]1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@]12C(=O)Nc1ccccc12	40385313	KDCCJJZBHAWDFV-JEOXALJRSA-N	392.375	-0.063	30	40	GBEB	
CC(=O)O[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2O[C@@H]1[C@@H](COS(C)(=O)=O)OC(C)=O	9637033	GACYQHCHYHMTIS-BNDIWNMDSA-N	382.387	-0.298	30	40	GBEB	
CC(=O)O[C@H]1CO[C@@H](n2nnc(C#N)c2C#N)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5572989	YKOUFBSDCJNMPB-GBJTYRQASA-N	377.313	-0.655	30	40	GBEB	
CC(=O)O[C@H](COS(C)(=O)=O)[C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC(C)=O	9637036	GACYQHCHYHMTIS-KVSVUVNWSA-N	382.387	-0.298	30	40	GBEB	
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)CO)c1ccccc1O	9291592	DXAASZKCHDMAER-KTMXNEEYSA-N	388.384	-0.682	30	40	GBEB	
C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N/O)c3csc(N)n3)[C@@H]2SC1	14768518	RTXOFQZKPXMALH-GZPQMAAYSA-N	395.422	-0.172	30	40	GBEB	
C#CCNC(=O)Cn1c(=O)c(=O)n(CC)c2ccc(S(=O)(=O)N(C)C)cc21	12866609	OPODJGAYIIRKJH-UHFFFAOYSA-N	392.437	-0.817	30	40	GBEB	
Cn1c(NCCCN2CCN(c3ncccn3)CC2)c(C#N)c(=O)n(C)c1=O	23888340	UCSROLFIDXTGOL-UHFFFAOYSA-N	384.444	-0.630	30	40	GBEB	
N#C[C@@H]1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@@]12C(=O)Nc1ccccc12	40385322	KDCCJJZBHAWDFV-WYRIXSBYSA-N	392.375	-0.063	30	40	GBEB	
COc1cc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)ccc1O	5226274	FWYPAPOXJMHUDY-GIJQJNRQSA-N	388.384	-0.414	30	40	GBEB	biogenic
CC(=O)OC[C@H](OC(C)=O)[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]1OS(C)(=O)=O	5664931	AIZPOKLQRFRYRE-OFTGVCEQSA-N	382.387	-0.298	30	40	GBEB	
CC(=O)/C=C/[C@]1(O)[C@H](C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C	35271337	ISXANBIHUVHPID-LMXYMLHUSA-N	388.457	-0.496	30	40	GBEB	biogenic,in-vitro
CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=CCS[C@@H]12)c1csc(N)n1	271776504	NNULBSISHYWZJU-KWQFWETISA-N	383.411	-0.556	30	40	GBEB	
CC(=O)OC[C@H]1O[C@@H](n2cnc([N+](=O)[O-])c2C#N)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	13284777	KBNKULLQJGILOP-GUIRCDHDSA-N	396.312	-0.013	30	40	GBEB	
C[C@@H](C(/C=N/NC(N)=S)=N\NC(N)=S)N1C(=O)c2ccccc2C1=O	103660847	OPXFZJLGAZHBMA-NSWVYOBRSA-N	377.455	-0.321	30	40	GBEB	
CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NS(=O)(=O)c1cccc(C#N)c1	575421171	HCNUBCQVWXUJRO-CHWSQXEVSA-N	387.439	-0.252	30	40	GBEB	
COc1cc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](C)O)ccc1O	9849227	RZLFMFVWUAHYEE-NKXMEUTISA-N	388.384	-0.036	30	40	GBEB	
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@@H]12)c1csc(N)n1	3830479	NNULBSISHYWZJU-NNFJCDMRSA-N	383.411	-0.556	30	40	GBEB	in-vitro
N#CC1(NC(=O)COC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)CCCC1	8746200	QASGYOVVHBNLJN-UHFFFAOYSA-N	378.410	-0.020	30	40	GBEB	
C=CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(OC)cc1	3016091	RADSVKDNMMGNSZ-HNNXBMFYSA-N	397.453	-0.149	30	40	GBEB	
C#CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NCc1ccc(F)cc1	5000468	RVFASPDTYORNEO-IALVOCICSA-N	397.406	-0.028	30	40	GBEB	
C=CCNC(=S)NNc1nc(N2CCOCC2)nc(N2CCOCC2)n1	6073515	OKUIGRQBEPJUEJ-UHFFFAOYSA-N	380.478	-0.478	30	40	GBEB	
CCOC(=O)C(COS(C)(=O)=O)(COS(C)(=O)=O)C(=O)OCC	1632235	IPNRYBPVZHCTJL-UHFFFAOYSA-N	376.405	-0.949	30	40	GBEB	
CC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@@H]2O[C@@H]1[C@@H](COS(C)(=O)=O)OC(C)=O	9637027	GACYQHCHYHMTIS-LBELIVKGSA-N	382.387	-0.298	30	40	GBEB	
C=CCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O	245284011	PRSVMSRDBOXABR-UHDSXZAQSA-N	387.385	-0.155	30	40	GBEB	
CC(=O)O[C@@H]1CO[C@@H](n2cnc(C#N)c2C#N)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5386023	KPIOTNXTNODTPK-KLHDSHLOSA-N	376.325	-0.050	30	40	GBEB	
COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)CO)cc1	9088478	WBMPULPUKRXAPR-MBCCIFHSSA-N	388.384	-0.769	30	40	GBEB	
C[C@@H](C(/C=N\NC(N)=S)=N/NC(N)=S)N1C(=O)c2ccccc2C1=O	104271227	OPXFZJLGAZHBMA-TZRPURBRSA-N	377.455	-0.321	30	40	GBEB	
C=CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1	4357455	IUPNFEXRWOHOJP-CQSZACIVSA-N	385.417	-0.019	30	40	GBEB	
Cn1c(N2CCN([C@H](C(N)=O)c3ccccc3)CC2)c(C#N)c(=O)n(C)c1=O	12791202	BTWUEBVMJCSYFF-HNNXBMFYSA-N	382.424	-0.696	30	40	GBEB	
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1	1530594	NNULBSISHYWZJU-MGIXRURHSA-N	383.411	-0.556	30	40	GBEB	
O=C(O)c1ccccc1C(=O)NCC1S(=O)(=O)OCCOS1(=O)=O	1644432	ZDDLMDFQFAKVED-UHFFFAOYSA-N	379.368	-0.853	30	40	GBEB	
C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N/O)c3csc(N)n3)[C@H]2SC1	33940339	RTXOFQZKPXMALH-ZPDFADLTSA-N	395.422	-0.172	30	40	GBEB	
CC(=O)OC[C@H]1O[C@@H](n2cnc([N+](=O)[O-])c2C#N)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4877272	KBNKULLQJGILOP-UKTARXLSSA-N	396.312	-0.013	30	40	GBEB	
CC(=O)N[C@@H](C=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O	5063574	IQZPSLFUPRAAFH-XUWVNRHRSA-N	389.357	-0.952	30	40	GBEB	
C=CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O	22047906	PRSVMSRDBOXABR-WRQOLXDDSA-N	387.385	-0.155	30	40	GBEB	in-vitro
CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1NS(=O)(=O)c1cccc(C#N)c1	575421177	HCNUBCQVWXUJRO-OLZOCXBDSA-N	387.439	-0.252	30	40	GBEB	
C=CCNC(=O)N[C@H]1CCN(C(=O)CSC)[C@@H]1C(=O)N1CCC[C@@H]1C(N)=O	3839095	HAUKEAXGIYQLIA-SCRDCRAPSA-N	397.501	-0.720	30	40	GBEB	biogenic,in-vitro
CNS(=O)(=O)/N=C(/Nc1ccc(S(N)(=O)=O)cc1)N(C)C(=O)OC	255188736	LFTGDGXNNSPAIA-UHFFFAOYSA-N	379.420	-0.736	30	40	GBEB	
C/C=C/C=C\C(O)=C1\C(=O)[C@@]2(C)C(=O)[C@](C)(O)[C@H]1[C@]1(O)CO[C@@](O)(CO)C[C@H]21	1772591480	CFELOEAQUHFCCH-KNMZLUKZSA-N	394.420	-0.082	30	40	GBEB	
COCCN1C(=O)/C(=C\N/N=C2/C(=O)N(C)c3ccccc32)C(=O)NC1=S	105339093	UFHNBQVTMUIVNB-KTZSODNASA-N	387.421	-0.270	30	40	GBEB	
Nc1ncnc2c1nc(N/N=C/c1cccs1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	8740472	YUVTUYJOQQZKEH-WVZJXGDCSA-N	391.413	-0.473	30	40	GBEB	
CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1	271776507	NNULBSISHYWZJU-LDYMZIIASA-N	383.411	-0.556	30	40	GBEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NCCOc2ccccc2)c1=O	7394564	VIYMPJVDMPHBCS-UHFFFAOYSA-N	386.408	-0.261	30	40	GBEB	
CN1CCN(S(=O)(=O)c2ccc(-n3cnc(C#N)n3)c([N+](=O)[O-])c2)CC1	14272286	QMRPTGDZNIDUQE-UHFFFAOYSA-N	377.386	-0.017	30	40	GBEB	
COC(=O)C(=NNc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)OC	105252200	AMJXMABKEFLZMB-UHFFFAOYSA-N	385.398	-0.179	30	40	GBEB	
C#CCO[C@@H]1CCN(S(=O)(=O)c2cccs2)[C@H](C(=O)N[C@H](C)C(N)=O)C1	3839734	HHBZSQLZWDOYCR-UPJWGTAASA-N	399.494	-0.090	30	40	GBEB	biogenic,in-vitro
CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@@H]12)c1csc(N)n1	271776502	NNULBSISHYWZJU-KCJUWKMLSA-N	383.411	-0.556	30	40	GBEB	
CC(=O)O[C@H]1CO[C@H](n2cnc(C#N)c2C#N)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5386022	KPIOTNXTNODTPK-JJXSEGSLSA-N	376.325	-0.050	30	40	GBEB	
N#Cc1ncn(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n1	12993307	QAYOMRVHIFRLBO-UHFFFAOYSA-N	378.389	-0.178	30	40	GBEB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(/C=N/Nc1ccccc1)=N/Nc1ccccc1	104037321	DYJQLKKHVVZAOP-CCKXFVSGSA-N	388.424	-0.012	30	40	GBEB	
C#CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NCc1ccc(F)cc1	100466318	RVFASPDTYORNEO-NKJJTKGUSA-N	397.406	-0.028	30	40	GBEB	
CC(C)C(=O)O/N=C(\N)c1nc(N2CCOCC2)nc(N2CCOCC2)n1	12401218	HNFKRJGMGSRUIF-UHFFFAOYSA-N	379.421	-0.636	30	40	GBEB	
C=CCNC(=O)N[C@H]1CCN(C(=O)CC(C)(C)C)[C@@H]1C(=O)N(C)CC(N)=O	3839116	TTWMBHFDTFHFAF-WFASDCNBSA-N	381.477	-0.179	30	40	GBEB	biogenic,in-vitro
COc1ccc(S(=O)(=O)N=C2NCN(CCCN3CCOCC3)CN2)cc1	40387156	FYVPDYYOBIEOMM-UHFFFAOYSA-N	397.501	-0.128	30	40	GBEB	
COc1cccc(/C=c2\s/c(=C(/C#N)C(=O)N3CCOCC3)n(C)c2=O)c1	103573318	RPWCFUGPNRUNIM-YYASDEIUSA-N	385.445	-0.183	30	40	GBEB	
CCN(C(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O)[C@@H]1CCS(=O)(=O)C1	23103816	BJKKMVWKZPWFJJ-CYBMUJFWSA-N	380.426	-0.748	30	40	GBEB	
CCCNC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@]1(OC)[C@H]3N[C@@H]3CN21	103751163	MFUIQIIDSGSITA-DBVYIEPUSA-N	376.413	-0.610	30	40	GBEB	
C=C1C(=O)[C@@]23[C@@H](O)[C@@H]1CC[C@@H]2[C@@]12[C@@H]([C@@H](O)[C@]3(O)O[C@H]1O)C(C)(C)CC[C@H]2O	1077996379	BTWFVPFIPDEZTE-BDZNTDEUSA-N	380.437	-0.306	30	40	GBEB	biogenic
CC(=O)N[C@@H](CCCN/C(N)=N/[N+](=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1	25665465	MJLXCIPMAXYBEK-LBPRGKRZSA-N	381.349	-0.086	30	40	GBEB	
C=CCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O	110557588	PRSVMSRDBOXABR-DRRXZNNHSA-N	387.385	-0.155	30	40	GBEB	
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12)c1ccco1	13552105	OUSLHGWWWMRAIG-FBCAJUAOSA-N	381.366	-0.639	30	40	GBEB	in-vitro
C=CCN1C(=O)C(=O)N(CC(=O)Nc2c(C)nn(CC)c2C(=O)OC)C1=O	95457293	RAQASIFEUKHSRP-UHFFFAOYSA-N	377.357	-0.087	30	40	GBEB	
COCCn1c(N/N=C2/C(=O)Nc3ccccc32)nc2c1c(=O)[nH]c(=O)n2C	8836956	DVZFJPRTUHQRDZ-UHFFFAOYSA-N	383.368	-0.162	30	40	GBEB	
Cn1c(N2CCN(S(=O)(=O)c3cccs3)CC2)c(C#N)c(=O)n(C)c1=O	12885191	OHUZUFCGUDNLLL-UHFFFAOYSA-N	395.466	-0.472	30	40	GBEB	
C#CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccc(F)cc1	245227664	RVFASPDTYORNEO-UETRRIKXSA-N	397.406	-0.028	30	40	GBEB	
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@H]12)c1csc(N)n1	26892317	MQLRYUCJDNBWMV-RWFJUVPESA-N	397.438	-0.166	30	40	GBEB	in-vitro
C#CCN(CC)CC(=O)N(CCOC)c1c(N)n(CCCC)c(=O)[nH]c1=O	72308246	VPPVXCGTPVNGPA-UHFFFAOYSA-N	379.461	-0.147	30	40	GBEB	
C[C@@H](C(/C=N\NC(N)=S)=N\NC(N)=S)N1C(=O)c2ccccc2C1=O	104271222	OPXFZJLGAZHBMA-HATJWFCRSA-N	377.455	-0.321	30	40	GBEB	
Nc1ncnc2c1nc(N/N=C/c1cccs1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	8817755	YUVTUYJOQQZKEH-YSSHQLGOSA-N	391.413	-0.473	30	40	GBEB	biogenic
Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H]3OC[C@@H](O3)[C@@H](N3CCOCC3)[C@H]2O)cc1	252383315	FVCRHHCHBAMIEU-OVYGPGRDSA-N	385.438	-0.114	30	40	GBEB	
C[C@@H](C(/C=N/NC(N)=S)=N/NC(N)=S)N1C(=O)c2ccccc2C1=O	18062794	OPXFZJLGAZHBMA-HYUOMXMJSA-N	377.455	-0.321	30	40	GBEB	
CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@H](O)[C@@H]3O)c2n1	26725761	FDEACFAXFCKCHZ-KHSSZTOVSA-N	388.428	-0.295	30	40	GBEB	in-vitro
O=C1N=C(O)/C(=N\Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(=O)N1	3180275	NRVIVRCXGQOXFT-UHFFFAOYSA-N	381.370	-0.318	30	40	GBEB	
Nc1ncnc2c1nc(N/N=C/c1ccco1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	8740521	ZXYMWJFGLVDXDC-WVZJXGDCSA-N	375.345	-0.941	30	40	GBEB	
C=CCNC(=O)NC(=O)COC(=O)CSc1ncc(C(=O)OCC)c(N)n1	9633217	NNAOKMWLHIHCEP-UHFFFAOYSA-N	397.413	-0.117	30	40	GBEB	
O=C(O)/C(=N\Nc1cc(C(F)(F)F)ccc1[N+](=O)[O-])[C@H](O)[C@H](O)[C@@H](O)CO	16384605	UBDKXPAVOKUBAO-BYJCRFLISA-N	397.262	-0.459	30	40	GBEB	
CC1=CC(=O)CC(C)(C)[C@@]1(O)CC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	31161972	CZYPGTRKJFYXLT-SUHXYMONSA-N	388.457	-0.352	30	40	GBEB	biogenic,in-vitro
C=CCn1c(=O)c2ccc(C(=O)NCC(C)C)cc2n2c(=O)n(CC(N)=O)nc12	35481517	OTPZDVPZKRANGK-UHFFFAOYSA-N	398.423	-0.132	30	40	GBEB	
CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](OS(C)(=O)=O)[C@H]1NC(=O)c1ccccc1	4531009	DOONFIJMDQKEEF-ADVQIIOHSA-N	389.426	-0.756	30	40	GBEB	
Nc1ncnc2c1nc(N/N=C/c1ccccc1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	8740541	BYHXYKVPYGWHQF-OZPAFQDWSA-N	385.384	-0.534	30	40	GBEB	
COCCNC(=O)CN1CCN(C[C@H](O)COc2ccc(C#N)cc2)CC1	58146253	INVRWEFZHWFQEX-KRWDZBQOSA-N	376.457	-0.322	30	40	GBEB	
CC(=O)C=C=C1C(C)(C)C[C@@H](O)C[C@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	31155119	XTODSGVDHGMKSN-MIRAOBKKSA-N	386.441	-0.587	30	40	GBEB	biogenic,in-vitro
O=C(O)/C(=N\Nc1cc(C(F)(F)F)ccc1[N+](=O)[O-])[C@H](O)[C@H](O)[C@H](O)CO	16384602	UBDKXPAVOKUBAO-FBCVIKKGSA-N	397.262	-0.459	30	40	GBEB	
CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H](CO)[C@@H](OS(C)(=O)=O)[C@@H]1O	4530799	YFFGUILUCDKECD-GCSSGZNBSA-N	389.426	-0.869	30	40	GBEB	
Nc1ncnc2c1nc(/C=C/C(=O)c1ccccc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	38426684	VRKBZQOPVJHRLW-VFIQZALSSA-N	397.391	-0.084	30	40	GBEB	
CC(C)(CNC(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O)N1CCOCC1	48312881	RIKFKTWWJVSSBZ-UHFFFAOYSA-N	375.429	-0.556	30	40	GBEB	
CN(c1c(C#N)c(C(F)(F)F)nn1C)N(S(C)(=O)=O)S(C)(=O)=O	1398660	CLLDNUCNJOQACV-UHFFFAOYSA-N	375.354	-0.117	30	40	GBEB	
CC(=O)N1CCN(CC#CCOC2CCN(c3nccn(C)c3=O)CC2)CC1	1889119563	GFHLVYZEWIDVSC-UHFFFAOYSA-N	387.484	-0.067	30	40	GBEB	
N#Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)NC[C@@H]2CCCO2)cc1	32691731	RTIRYGYYUMUAPX-ZDUSSCGKSA-N	381.410	-0.325	30	40	GBEB	
N#Cc1c2n(c(=O)n(CC(=O)NC(=O)NCCc3cccs3)c1=O)CCC2	12894186	SXWDNCOPXUXBDV-UHFFFAOYSA-N	387.421	-0.042	30	40	GBEB	
CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	31154896	SWYRVCGNMNAFEK-PUVRWCMWSA-N	386.441	-0.576	30	40	GBEB	biogenic,in-vitro
C=CCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O	39098540	PRSVMSRDBOXABR-NQNKBUKLSA-N	387.385	-0.155	30	40	GBEB	
O=C(O)CNC(=O)C[C@H]1S/C(=N/N=C2\C(=O)Nc3ccccc32)NC1=O	15057044	FQMGKBQELOWNKT-SECBINFHSA-N	375.366	-0.479	30	40	GBEB	
CC(=O)O[C@H](COS(C)(=O)=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OC(C)=O	2667104	GACYQHCHYHMTIS-NZEXEKPDSA-N	382.387	-0.298	30	40	GBEB	biogenic
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NCc2ccc(OC)cc2)c1=O	6112915	FLRSWKNTRIMEIA-UHFFFAOYSA-N	386.408	-0.131	30	40	GBEB	
N#CCCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N2CCNC2=O)cc1	23297700	FMZZUQJYJFMUOT-UHFFFAOYSA-N	380.382	-0.413	30	40	GBEB	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N4CCCC4)C3=O)N1C[C@H]1N[C@@H]12	101254165	IWUUZLDYISMSIM-BYYFPVSQSA-N	388.424	-0.514	30	40	GBEB	
C=CCOC[C@H](O)Cn1c(N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C	4317920	DHYSOYDHXSOHQS-CYBMUJFWSA-N	377.445	-0.013	30	40	GBEB	
CC(C)NC(=O)c1cnn2c1C[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)CC2	527492732	LLDIHEFQFQPTMD-GFCCVEGCSA-N	399.455	-0.035	30	40	GBEB	
N#Cc1cn(C2CC2)c(=O)n(CC(=O)N2CCN(C(=O)c3ccco3)CC2)c1=O	23103777	OQHDIJKJVVWTNM-UHFFFAOYSA-N	397.391	-0.206	30	40	GBEB	
C=CCNC(=O)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(OC)cc1	3016093	RADSVKDNMMGNSZ-OAHLLOKOSA-N	397.453	-0.149	30	40	GBEB	
COCCn1c(N)c(/C(O)=N/S(=O)(=O)c2ccc(C)cc2)c(=O)[nH]c1=O	3329558	WVMWBWDSVZTLPL-UHFFFAOYSA-N	382.398	-0.233	30	40	GBEB	
C/C=C/C=C\C(O)=C1\C(=O)[C@@]2(C)C(=O)[C@](C)(O)[C@H]1[C@]1(O)CO[C@](O)(CO)C[C@@H]21	1772591479	CFELOEAQUHFCCH-HXBHSVJRSA-N	394.420	-0.082	30	40	GBEB	
C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(=NO)c3csc(N)n3)[C@@H]2SC1	256000208	RTXOFQZKPXMALH-UFBFGSQYSA-N	395.422	-0.172	30	40	GBEB	
CCOC(=O)N[C@H]1CS(=O)(=O)C[C@H]1NS(=O)(=O)c1cccc(C#N)c1	575421179	HCNUBCQVWXUJRO-QWHCGFSZSA-N	387.439	-0.252	30	40	GBEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(F)cc1)n2C[C@@H](O)CO	4812848	UXXZPZMYBIGQEB-FISSAEAXSA-N	376.348	-0.638	30	40	GBEB	
CC(=O)O[C@H]1CO[C@H](n2nnc(C#N)c2C#N)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5572985	YKOUFBSDCJNMPB-YJNKXOJESA-N	377.313	-0.655	30	40	GBEB	
CC1=CC(=O)CC(C)(C)[C@H]1/C=C/[C@H](CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	31161216	PYYCXUBJCCEGKB-STPOHCCESA-N	386.441	-0.719	30	40	GBEB	biogenic,in-vitro
CC(=O)OC[C@@H]1O[C@@H](n2cnc([N+](=O)[O-])c2C#N)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4877275	KBNKULLQJGILOP-PWNZVWSESA-N	396.312	-0.013	30	40	GBEB	
CC(C)CN(C(=O)Cn1cnc(C#N)n1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	12906937	UVBINGMLLKPPSN-UHFFFAOYSA-N	388.432	-0.073	30	40	GBEB	
C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)NC(=O)NC(C)C)c1	16558099	KCGUMRYFIRIPPF-UHFFFAOYSA-N	381.410	-0.011	30	40	GBEB	
Nc1ncnc2c1nc(N/N=C\c1ccco1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	85889144	ZXYMWJFGLVDXDC-ZDPSZSTRSA-N	375.345	-0.941	30	40	GBEB	
C/C=C/C=C\C(O)=C1\C(=O)[C@@]2(C)C(=O)[C@](C)(O)[C@H]1[C@]1(O)CO[C@@](O)(CO)C[C@@H]21	1772591478	CFELOEAQUHFCCH-CGOLBLGISA-N	394.420	-0.082	30	40	GBEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccc(C(N)=O)cc2)c1=O	8224701	YXFHIBNSGCPQOZ-UHFFFAOYSA-N	385.380	-0.719	30	40	GBEB	
CC(C)=CC[C@]12O[C@@H]1[C@@H]1O[C@H](C(C)(C)O)C[C@]1(O)[C@@H](OS(=O)(=O)O)[C@@H]2O	1772591320	STDHBBKYKHNNON-UPQJPRDUSA-N	394.442	-0.298	30	40	GBEB	
C#CCN1CCN(C(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)CC1	521402326	JSBRJGBWZZDXAN-UHFFFAOYSA-N	390.465	-0.802	30	40	GBEB	
CN1CCN([C@@H]2[C@@H](O)[C@H](NC(=O)Nc3cccc(C#N)c3)[C@H]3CO[C@@H]2O3)CC1	22922192	RUSVHWLFZURMNP-HSFUPAIVSA-N	387.440	-0.220	30	40	GBEB	biogenic,in-vitro
C=CCn1c(=O)n(CC=C)c(=O)n(CCN2C(=O)c3ccccc3C2=O)c1=O	4745093	VFWOTCSXDVEHTN-UHFFFAOYSA-N	382.376	-0.160	30	40	GBEB	
Nc1ncnc2c1nc(N/N=C\c1ccco1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	85889148	ZXYMWJFGLVDXDC-HHEOKXCASA-N	375.345	-0.941	30	40	GBEB	
C=CCOC[C@@H](O)Cn1c(NCc2cccnc2)nc2c1c(=O)[nH]c(=O)n2C	4318012	RLCIKHHFWJLHAO-ZDUSSCGKSA-N	386.412	-0.006	30	40	GBEB	
C=CCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1	4357457	IUPNFEXRWOHOJP-AWEZNQCLSA-N	385.417	-0.019	30	40	GBEB	
CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](OS(C)(=O)=O)[C@@H]1NC(=O)c1ccccc1	4531012	DOONFIJMDQKEEF-JHZZJYKESA-N	389.426	-0.756	30	40	GBEB	
COc1ccc(NC(=O)/C(C#N)=N\Nc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1	100699773	SSBJADMWNNBGFZ-JJFYIABZSA-N	396.367	-0.101	30	40	GBEB	
Cn1c(=O)c2c(nc(Cl)n2CC(=O)N(CCC#N)CCC#N)n(C)c1=O	8036416	AWRISBZZRTWYQH-UHFFFAOYSA-N	377.792	-0.257	30	40	GBEB	
CC(=O)O[C@@H](COS(C)(=O)=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O	12660577	GACYQHCHYHMTIS-OBPIAQAESA-N	382.387	-0.298	30	40	GBEB	biogenic
N#CC(=O)C(=NNc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)C#N	1554503316	BGUYVWSUOMFAFS-UHFFFAOYSA-N	375.366	-0.339	30	40	GBEB	
CN1CC(=O)N(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1=O	23424954	UBVCBJDUDOGLSG-UHFFFAOYSA-N	377.426	-0.284	30	40	GBEB	
CCOc1cc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCO)ccc1O	9160953	LJGHYEKQYMXFQZ-GIJQJNRQSA-N	388.384	-0.034	30	40	GBEB	
COc1cc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](C)O)ccc1O	9849226	RZLFMFVWUAHYEE-LLADZKGESA-N	388.384	-0.036	30	40	GBEB	
Nc1ncnc2c1nc(N/N=C/c1ccccc1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	8740540	BYHXYKVPYGWHQF-XZHTVREFSA-N	385.384	-0.534	30	40	GBEB	
CC(=O)OC[C@@H]1O[C@@H](n2cnc([N+](=O)[O-])c2C#N)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4877280	KBNKULLQJGILOP-SFDCQRBFSA-N	396.312	-0.013	30	40	GBEB	
N#Cc1c2n(c(=O)n(CC(=O)N3CCN(C(=O)c4ccco4)CC3)c1=O)CCC2	6649072	BBANRPAGLFYEMD-UHFFFAOYSA-N	397.391	-0.595	30	40	GBEB	
CC1(C)C(=O)N(C[C@@H]2CO2)C(=O)N1CN1C(=O)N(C[C@@H]2CO2)C(=O)C1(C)C	864096	ACIHZCDFRRWAQZ-GHMZBOCLSA-N	380.401	-0.173	30	40	GBEB	
COC(=O)C1=C2C(=O)NCCN2[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1=O	17079233	KOOUEJBVXRRBLX-NSHDSACASA-N	388.336	-0.266	30	40	GBEB	
N#C[C@H]1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@@]12C(=O)Nc1ccccc12	40385316	KDCCJJZBHAWDFV-WLRWDXFRSA-N	392.375	-0.063	30	40	GBEB	
O=C1OCC(CO)(CO)N/C1=N/Nc1ccc(I)cc1	3170022	GFALZZPHVLFELT-UHFFFAOYSA-N	391.165	-0.114	30	40	GBEB	
CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@H]12)c1csc(N)n1	255988328	MQLRYUCJDNBWMV-PRHODGIISA-N	397.438	-0.166	30	40	GBEB	
CCN(C(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O)[C@H]1CCS(=O)(=O)C1	23103818	BJKKMVWKZPWFJJ-ZDUSSCGKSA-N	380.426	-0.748	30	40	GBEB	
CS(=O)(=O)N1CCC(C(=O)N2CC[C@H](Oc3nccnc3C#N)C2)CC1	225800247	OHQUFWNDYOGVTF-ZDUSSCGKSA-N	379.442	0.000	30	40	GBEB	
Nc1ncnc2c1nc(N/N=C/c1ccccc1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	8740543	BYHXYKVPYGWHQF-LQQIDHQLSA-N	385.384	-0.534	30	40	GBEB	
CC(=O)OC[C@@H](OC(C)=O)[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]1OS(C)(=O)=O	5664934	AIZPOKLQRFRYRE-LBELIVKGSA-N	382.387	-0.298	30	40	GBEB	
CO[C@H]1O[C@H](CN)[C@@H](OS(C)(=O)=O)[C@H](OC)[C@H]1NC(=O)c1ccccc1	39945488	DFDNDTSGSUBKDG-PAURTPPISA-N	388.442	-0.525	30	40	GBEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2CC(=O)Nc3ccccc32)c1=O	7394512	WPTZCCQNEHFWPM-UHFFFAOYSA-N	397.391	-0.471	30	40	GBEB	
CC(=O)O[C@@H]1CO[C@H](n2nnc(C#N)c2C#N)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5572983	YKOUFBSDCJNMPB-TUVASFSCSA-N	377.313	-0.655	30	40	GBEB	
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H](O)[C@H](N3CCOCC3)[C@H]3CO[C@@H]2O3)cc1	38688984	FVCRHHCHBAMIEU-UHDSXZAQSA-N	385.438	-0.114	30	40	GBEB	
Cn1c(N2CCN(Cc3cn4ccccc4n3)CC2)c(C#N)c(=O)n(C)c1=O	22195483	LENUSLNGYCZZDK-UHFFFAOYSA-N	379.424	-0.074	30	40	GBEB	
CS(=O)(=O)N(CCC#N)Cc1ccc(C=C2C(=O)NC(=S)NC2=O)o1	96234491	KEEIJYGHPAYKOL-UHFFFAOYSA-N	382.423	-0.131	30	40	GBEB	
CC(=O)OC[C@H]1O[C@@H](n2nc(C#N)c(C#N)n2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5572969	MNEUJADKDRGRJW-CBBWQLFWSA-N	377.313	-0.655	30	40	GBEB	
C=CCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	245284010	PRSVMSRDBOXABR-JSRQGNBESA-N	387.385	-0.155	30	40	GBEB	
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C3=C(COC3=O)CS[C@H]12)c1csc(N)n1	39390677	MCSWUKXFFGUOQE-GHXIOONMSA-N	395.422	-0.713	30	40	GBEB	in-vitro
O=C1C=CC(=C(NO)C(=O)N[C@H]2CN([C@@H](C(=O)O)c3ccc(O)cc3)C2=O)C=C1	136481075	KZFIBFQUCBWFAX-GOEBONIOSA-N	399.359	-0.227	30	40	GBEB	
Cn1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)n1	13602960	UYFMMXQUITUMFT-UHFFFAOYSA-N	381.443	-0.491	30	40	GBEB	
COc1ccc(/C=C/C(=O)[C@H](C#N)C(N)=O)cc1S(=O)(=O)N1CCOCC1	102780378	DWXJUCNVDQQJPV-OHVSUOQFSA-N	393.421	-0.077	30	40	GBEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCNC(=O)[C@H]2CC(=O)OC)cc1	25026892	ZGMQHCUOQFTBTN-CQSZACIVSA-N	393.421	-0.898	30	40	GBEB	
C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NO)c3csc(N)n3)[C@@H]2SC1	256000205	RTXOFQZKPXMALH-PELKAZGASA-N	395.422	-0.172	30	40	GBEB	
Nc1ncnc2c1nc(N/N=C/c1cccs1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	8740476	YUVTUYJOQQZKEH-ZCKNQMPVSA-N	391.413	-0.473	30	40	GBEB	
N#Cc1ccc(CN[C@@H]2[C@@H](O)CO[C@@H]2Cn2cc(CN3CCOCC3)nn2)cc1	1549161888	PNGNIBVBDOFYKB-XUVXKRRUSA-N	398.467	-0.100	30	40	GBEB	
CCn1cc(C#N)c(=O)n(CC(=O)N(CCC(N)=O)Cc2ccccc2)c1=O	48235559	RMMNTFQZAFNBPE-UHFFFAOYSA-N	383.408	-0.194	30	40	GBEB	
CC(=O)N1CN(C(C)=O)[C@@H](N(CCC#N)[N+](=O)[O-])[C@@H]1N(CCC#N)[N+](=O)[O-]	9851157	NWXQDJSRWDVNLD-STQMWFEESA-N	382.337	-0.879	30	40	GBEB	
C[C@H](C(C=NNC(N)=S)=NNC(N)=S)N1C(=O)c2ccccc2C1=O	263604418	OPXFZJLGAZHBMA-SSDOTTSWSA-N	377.455	-0.321	30	40	GBEB	
CNC(=O)CS(=O)(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1	96099682	VMGBBWPEJHENTG-UHFFFAOYSA-N	385.467	-0.128	30	40	GBEB	
Nc1ncnc2c1nc(N/N=C/c1ccccc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	9271779	BYHXYKVPYGWHQF-XHSUYSGMSA-N	385.384	-0.534	30	40	GBEB	biogenic
CC(=O)/C=C/[C@]1(O)[C@@H](C)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C	35271348	ISXANBIHUVHPID-OESQVIGSSA-N	388.457	-0.496	30	40	GBEB	biogenic,in-vitro
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(F)cc1)n2C[C@H](O)CO	4812847	UXXZPZMYBIGQEB-OUYADRIKSA-N	376.348	-0.638	30	40	GBEB	
CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C#N)OC(C)=O	4683473	INCBLRCTSZYSJE-KLHDSHLOSA-N	387.341	-0.200	30	40	GBEB	
Cc1ccc(S(=O)(=O)O[C@@H]2[C@@H](O)[C@H](N3CCOCC3)[C@H]3CO[C@@H]2O3)cc1	38688985	FVCRHHCHBAMIEU-NQNKBUKLSA-N	385.438	-0.114	30	40	GBEB	
CC(=O)O[C@@H]1CO[C@@H](n2nnc(C#N)c2C#N)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5572986	YKOUFBSDCJNMPB-KBUPBQIOSA-N	377.313	-0.655	30	40	GBEB	
CC(=O)C=C=C1C(C)(C)C[C@@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	31155111	XTODSGVDHGMKSN-WLUDRWKVSA-N	386.441	-0.587	30	40	GBEB	biogenic,in-vitro
CC(=O)C=C=C1C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@]1(C)O	35465754	OSUSRWMGHUUXBY-XTQXZYSZSA-N	386.441	-0.587	30	40	GBEB	biogenic,in-vitro
CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](OS(C)(=O)=O)[C@@H]1NC(=O)c1ccccc1	4531011	DOONFIJMDQKEEF-HAFSJTIUSA-N	389.426	-0.756	30	40	GBEB	
CN1CCN(C[C@@H]2OC[C@H](NS(=O)(=O)c3cccc(C#N)c3)[C@H]2O)CC1	514289087	NRRVRYYNHBDNTA-YESZJQIVSA-N	380.470	-0.788	30	40	GBEB	biogenic,in-vitro
CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@@H]3O)c2n1	14952718	FDEACFAXFCKCHZ-WZTLGTBRSA-N	388.428	-0.295	30	40	GBEB	in-vitro
O=C1N=C(O)/C(=N\Nc2cccc(S(=O)(=O)N3CCOCC3)c2)C(=O)N1	9090389	REZYGOSNEIMHFA-UHFFFAOYSA-N	381.370	-0.318	30	40	GBEB	
CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN(N3CCN(C)CC3)CN2)cc1	19171621	JFCRVZWZZMMNCQ-UHFFFAOYSA-N	395.489	-0.738	30	40	GBEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C[C@@H](O)CN2CCOCC2)CC1	23673467	SMYNEPCCGMGILS-QGZVFWFLSA-N	394.497	-0.442	30	40	GBEB	
CC(=O)O[C@H]1[C@H]([C@@H](COS(C)(=O)=O)OC(C)=O)O[C@@H]2OC(C)(C)O[C@H]12	101579633	GACYQHCHYHMTIS-KSSYENDESA-N	382.387	-0.298	30	40	GBEB	
CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](OS(C)(=O)=O)[C@H]1NC(=O)c1ccccc1	4531010	DOONFIJMDQKEEF-SQCNAZHOSA-N	389.426	-0.756	30	40	GBEB	
C=CCn1c(N2CCN(CC(=O)OCC)CC2)nc2c1c(=O)[nH]c(=O)n2C	36370471	MDLHXAXCRPMCLO-UHFFFAOYSA-N	376.417	-0.706	30	40	GBEB	
O=C1[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)N1CC#CCN1C(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O	100487992	PHDHWFLOCQBQQA-RQRBLPRLSA-N	384.388	-0.685	30	40	GBEB	
COC(=O)/C(=N/NC(N)=S)[C@H](C(=O)OC)C(=O)C(=O)Nc1ccc(C)cc1	5810096	PPTHZKAVQOQLDA-KNFNVKMYSA-N	394.409	-0.346	30	40	GBEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CCn2cc([N+](=O)[O-])ccc2=O)c1=O	89913997	MPJZONASARUXKY-UHFFFAOYSA-N	375.341	-0.686	30	40	GBEB	
C#CCNC(=O)CN1CCN(c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1	15486671	DDEIMAUPZWSFPJ-UHFFFAOYSA-N	380.426	-0.130	30	40	GBEB	
CC(=O)OC[C@@H](OC(C)=O)[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]1OS(C)(=O)=O	5664938	AIZPOKLQRFRYRE-SJHCENCUSA-N	382.387	-0.298	30	40	GBEB	
CCOC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1NS(=O)(=O)c1cccc(C#N)c1	575421180	HCNUBCQVWXUJRO-STQMWFEESA-N	387.439	-0.252	30	40	GBEB	
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C=O)OC(C)=O	71617544	UAOKXEHOENRFMP-QXSJWSMHSA-N	390.341	-0.525	30	40	GBEB	biogenic
CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H](CO)[C@@H](OS(C)(=O)=O)[C@H]1O	4530797	YFFGUILUCDKECD-NPJQDHAYSA-N	389.426	-0.869	30	40	GBEB	
N#Cc1ncn(CC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)n1	21914573	HOOBJQYSXUWJDF-OAHLLOKOSA-N	382.380	-0.339	30	40	GBEB	
CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C#N)OC(C)=O	4683469	INCBLRCTSZYSJE-QKPAOTATSA-N	387.341	-0.200	30	40	GBEB	
COC(=O)/C=c1/s/c(=C(/C#N)C(=O)N2CCOCC2)n(-c2ccccc2)c1=O	2233574	QLWYDLVNQHQISZ-YIXNDCTNSA-N	399.428	-0.614	30	40	GBEB	
CCn1c(=O)c(C(=O)C[N+]23CCN(CC2)CC3)c(N)n(Cc2ccccc2)c1=O	6652087	VCORMMHBWPISOE-UHFFFAOYSA-O	398.487	-0.011	30	40	GBEB	
CC(=O)OC[C@H](OC(C)=O)[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]1OS(C)(=O)=O	5664936	AIZPOKLQRFRYRE-NWBUJAPZSA-N	382.387	-0.298	30	40	GBEB	
O=C[C@@H](O)[C@@H](O)[C@@H](O)COc1cc(CO)cc2c1C(=O)c1ccccc1C2=O	16892229	UYKVHRDZCLQKBM-QEEYODRMSA-N	386.356	-0.385	30	40	GBEB	
CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	31155114	XTODSGVDHGMKSN-SIEIHWOKSA-N	386.441	-0.587	30	40	GBEB	biogenic,in-vitro
CC(=O)N1CN(C(C)=O)[C@H](N(CCC#N)[N+](=O)[O-])[C@H]1N(CCC#N)[N+](=O)[O-]	9851158	NWXQDJSRWDVNLD-CHWSQXEVSA-N	382.337	-0.879	30	40	GBEB	
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C=O)OC(C)=O	13533165	UAOKXEHOENRFMP-VGWMRTNUSA-N	390.341	-0.525	30	40	GBEB	biogenic,in-vitro
C=CCNC(=O)NC(=O)COn1nnc2ccc(S(=O)(=O)N(C)C)cc21	8694127	MSMYTJIXCUYAGJ-UHFFFAOYSA-N	382.402	-0.878	30	40	GBEB	
COC(=O)[C@@H](NC(=O)C(=O)N[C@H](C(=O)OC)C(C)(C)S)C(C)(C)S	4809377	PBLWTICLRGLFBS-HTQZYQBOSA-N	380.488	-0.281	30	40	GBEB	
CC(=O)N1CCN(c2nc(N)c3c(N)nc4c(c3c2C#N)CC(=O)N4C)CC1	25423805	IDTDLCQVMHCJIP-UHFFFAOYSA-N	380.412	-0.147	30	40	GBEB	
O=C1[C@@H]2[C@@H]3CC[C@@H](O3)[C@H]2C(=O)N1CC#CCN1C(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O	100487990	PHDHWFLOCQBQQA-MZGVQRIFSA-N	384.388	-0.685	30	40	GBEB	
Cc1ccc(S(=O)(=O)/N=C(\O)C2S(=O)(=O)OCCOS2(=O)=O)cc1	1630821	NHNCIJHSSINQEP-UHFFFAOYSA-N	399.424	-0.327	30	40	GBEB	
Nc1ncnc(NCCO/C(O)=N/S(=O)(=O)N2CCCC2)c1[N+](=O)[O-]	71195155	LSFDVZGNTHQXLE-UHFFFAOYSA-N	375.367	-0.350	30	40	GBEB