smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
N#CC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O	1530266	QUAADUAOVLZBJM-WDSKDSINSA-N	243.219	-1.338	30	40	BAEB	in-man,metabolite
O=C[C@H](CO)O[C@@H](C=O)c1c[nH]c(=O)[nH]c1=O	17106544	PWWIIFIZPARHSJ-VDTYLAMSSA-N	242.187	-2.120	30	40	BAEB	
CC(C)(C#N)O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257523050	QLTCHMYAEJEXBT-PQFOHKHZSA-N	247.247	-1.895	30	40	BAEB	
N#Cc1cn(N(CCO)CCO)c(=O)[nH]c1=O	1687805	YKCSOHGDXCNMMK-UHFFFAOYSA-N	240.219	-2.669	30	40	BAEB	
N#Cc1ncn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1N	5012542	HQUFDEULYSDZNH-YYWONIAYSA-N	240.219	-2.052	30	40	BAEB	
NC(=O)NC(=O)C[n+]1cccc(C(N)=O)c1	1836532	ACJYTVFQGQXDTM-UHFFFAOYSA-O	223.212	-1.732	30	40	BAEB	
CC(=O)O[C@H]([C@@H](O)C=O)[C@H](O)[C@H](O)CO	5203073	IWTPJRZXDSQEDN-ULAWRXDQSA-N	222.193	-2.808	30	40	BAEB	
CN1C(=O)N(C)C(=O)C([N+](=O)[O-])([N+](=O)[O-])C1=O	96675112	HNNWQDGXIMTVJA-UHFFFAOYSA-N	246.135	-1.714	30	40	BAEB	
C(/C=N/NC1=NCCN1)=N/NC1=NCCN1	104309856	SOPLPTZKLARLQW-FUJGBLOQSA-N	222.256	-1.944	30	40	BAEB	
N#CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	5496028	XACMIYFEANWWIK-SHGPDSBTSA-N	219.193	-2.674	30	40	BAEB	
CS(=O)(=O)O[C@H](C=O)[C@@H](O)[C@H](O)CO	1634090	HWDWUFXVHOPSQW-PBXRRBTRSA-N	228.222	-2.756	30	40	BAEB	
N#Cc1ncn(-c2ccc3nnnn3n2)n1	14272449	HCFPFXFWOVDLSQ-UHFFFAOYSA-N	213.164	-1.028	30	40	BAEB	
NC(=S)N/N=C/[C@H](O)[C@@H](O)[C@@H](O)CO	16102376	WOOLWGHQYCIONW-KLZGFAIPSA-N	223.254	-3.120	30	40	BAEB	
[N-]=[N+]=N[C@H](C=O)[C@H](O)[C@H](O)[C@@H](O)CO	255988670	MUIFUJRYFJTPGL-DPYQTVNSSA-N	205.170	-2.061	30	40	BAEB	
CC(/C=N/NC1=NCCN1)=N/NC1=NCCN1	8622312	RLKJLADFFIKRSF-QSPLRUFESA-N	236.283	-1.554	30	40	BAEB	
C(/C=N\NC1=NCCN1)=N/NC1=NCCN1	104309853	SOPLPTZKLARLQW-GFIWHYBVSA-N	222.256	-1.944	30	40	BAEB	
CC(/C=N\N(C)C(=N)N)=N/N(C)C(=N)N	5132338	PWOLUTGOFCVQCK-FQCPIAEUSA-N	212.261	-1.001	30	40	BAEB	
C[S@@](=O)CC(=N\N)/C(C[S@](C)=O)=N/N	5567310	LJDFMJZTDGFTHJ-QGUTUTQNSA-N	238.338	-1.627	30	40	BAEB	
O=C1N=C(O)/C(=N/Nc2nnn[nH]2)C(=O)N1	16382835	MQQLBLDSZTZQGK-UHFFFAOYSA-N	224.140	-1.826	30	40	BAEB	
NC(N)=N/N=C\c1ccc(/C=N/N=C(N)N)cc1	59015437	DJQYBCUFGZTQSR-OPCYYNASSA-N	246.278	-1.099	30	40	BAEB	
N#Cc1cn([C@@H](CO)C(=O)O)c(=O)nc1O	380511177	NLOASVDTNICKIO-YFKPBYRVSA-N	225.160	-1.561	30	40	BAEB	
N#Cc1ncn(CC(=O)N2CCNC2=O)n1	14143910	AZVNSSKJXXJTMF-UHFFFAOYSA-N	220.192	-1.298	30	40	BAEB	
C/C(=C1\C(=O)COC1=O)N(CCO)CCO	103551316	SJAWTSUPXRPIIV-CLFYSBASSA-N	229.232	-1.327	30	40	BAEB	
O[C@H]1CO[C@H]2[C@H]1OC[C@H]2OC[C@@H]1CO1	5080943	RUBFUCUNCVNPEI-VRGHQRLXSA-N	202.206	-1.071	30	40	BAEB	
C[C@@H]1OC[C@@H](O)[C@H]([C@H](O)[C@@H](O)C=O)O1	6031670	CYJNDOQNVXFIJC-OZRXBMAMSA-N	206.194	-1.971	30	40	BAEB	
O=C1N[C@]2(O)C[C@@H]([C@H]3CO[C@@H]2O3)[C@@H]1[N+](=O)[O-]	4125142	WXPGMTQUBGOTCO-MJQHXVAXSA-N	230.176	-1.789	30	40	BAEB	
NC(=S)N/N=C/[C@@H](O)[C@H](O)[C@H](O)CO	4018031	WOOLWGHQYCIONW-OMZMTDIISA-N	223.254	-3.120	30	40	BAEB	
O=C(O)C/N=C\[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	5202090	HQAQTNTTXZISRV-FMQCNWAISA-N	237.208	-3.422	30	40	BAEB	
CN1NC(=N)/C(=N\Nc2[nH]cnc2C(N)=O)C1=N	4478077	NQBCQTUEMTUTEV-POKAJMIASA-N	249.238	-1.319	30	40	BAEB	
CNC(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O	31456462	JDRKPYILCBNXDA-UHFFFAOYSA-N	248.242	-1.037	30	40	BAEB	
CO[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1OS(C)(=O)=O	4994952	BVUIHWAOAUKFML-GBNDHIKLSA-N	242.249	-1.944	30	40	BAEB	
[N-]=[N+]=N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO	100057597	MUIFUJRYFJTPGL-KCDKBNATSA-N	205.170	-2.061	30	40	BAEB	in-vitro
COS(=O)(=O)c1c(N)n(C)c(=O)n(C)c1=O	1713496	JTVZSQISPZITFH-UHFFFAOYSA-N	249.248	-1.999	30	40	BAEB	
O=C[C@H](O[C@@H](C=O)CO)n1ccc(=O)[nH]c1=O	1690988	TVPBPUUXMFAUMG-XPUUQOCRSA-N	242.187	-2.190	30	40	BAEB	
N#C/C(=N/Nc1nc(C#N)c(C#N)[nH]1)C(N)=O	101384470	FUBVVQSHRDZDBW-UUASQNMZSA-N	228.175	-1.070	30	40	BAEB	
CC(C)(C#N)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	1848436049	QLTCHMYAEJEXBT-DMAGGPPCSA-N	247.247	-1.895	30	40	BAEB	in-vitro
C#CCOC(=O)[C@H](N)CCCNC(=N)N	8665721	DJMMUGPAPFFJQC-SSDOTTSWSA-N	212.253	-1.247	30	40	BAEB	
C=CCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	22047936	XJNKZTHFPGIJNS-QVWMKHDWSA-N	220.221	-2.011	30	40	BAEB	in-vitro
Cc1c(/C=N\NC(N)=S)[nH]c(=O)[nH]c1=O	17421161	WWOMZKODRBPYIF-MBXJOHMKSA-N	227.249	-1.461	30	40	BAEB	
C#CCn1ccn(N2CCOCC2)c(=O)c1=O	1889061968	YIVCGYOKIDSNJK-UHFFFAOYSA-N	235.243	-1.389	30	40	BAEB	
CN1C(=O)N(C)[C@H]2NC(=N[N+](=O)[O-])N[C@@H]21	2227849	QFKOSKSBYYRBBA-QWWZWVQMSA-N	214.185	-1.624	30	40	BAEB	
C[C@@H](O)C[C@@H]([C@H](O)/C=N/NC(N)=S)N(C)C	38799270	MSMBGNRBLMLLRG-CHQTUPFASA-N	248.352	-1.133	30	40	BAEB	
O=c1ccn([C@@H]2O[C@@H](CO)[C@@H]3O[C@H]32)c(=O)[nH]1	104060963	UKUNPMSUMJHIKI-ZAKLUEHWSA-N	226.188	-1.806	30	40	BAEB	
O=C[C@H](CO)O[C@@H](C=O)n1ccc(=O)[nH]c1=O	1690986	TVPBPUUXMFAUMG-SVRRBLITSA-N	242.187	-2.190	30	40	BAEB	
N=C(N)N/N=C\C(=N/NC(=N)N)[C@@H](O)CO	104122038	VJSOREGYBQGYSO-PLPMOTGCSA-N	230.232	-3.352	30	40	BAEB	
CO/N=C/c1c(O)n(C)c(=O)n(C)c1=O	100324801	XZCVBBAUZNVDJZ-RUDMXATFSA-N	213.193	-1.230	30	40	BAEB	
O=c1ccn([C@H]2O[C@@H](CO)[C@@H]3O[C@H]32)c(=O)[nH]1	104060961	UKUNPMSUMJHIKI-JPCMASIJSA-N	226.188	-1.806	30	40	BAEB	
CNC(=O)/C(C#N)=N/Nc1[nH]cnc1C(=O)NC	1414510	QCMASDHZURPZGY-PJQLUOCWSA-N	249.234	-1.193	30	40	BAEB	
O=[N+]([O-])N=C1N[C@H]2Nc3nonc3N[C@@H]2N1	4552127	WGSCVAKZPHPRBU-JCYAYHJZSA-N	226.156	-1.700	30	40	BAEB	
CS(=O)(=O)O[C@@H]1[C@@H](O)OC[C@@H](O)[C@@H]1O	4831429	CMONKDQDDUQRPH-VANKVMQKSA-N	228.222	-2.598	30	40	BAEB	
COC(=N)/C(C#N)=N/[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	104193046	OUCXNIADNKNBJI-FPBYRPASSA-N	243.219	-1.986	30	40	BAEB	
C[C@H](N)C(=O)N[C@@H](CO)[C@H](O)[C@H](N)C=O	17064468	KBSVAZCLQHOLKP-BNHYGAARSA-N	219.241	-3.302	30	40	BAEB	
N/C(=N\O)c1c2n(c(=O)[nH]c1=O)CCC2	98211047	CWVYQNZQWLWUPZ-UHFFFAOYSA-N	210.193	-1.423	30	40	BAEB	
O=[N+]([O-])/N=C1\N[C@H]2Nn3nnnc3N[C@H]2N1	13509855	FPYDJZOYPOYJOE-NCGGTJAESA-N	226.160	-2.965	30	40	BAEB	
C#CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	102209451	DSKUDOWHGLWCBQ-DMAGGPPCSA-N	218.205	-2.564	30	40	BAEB	
O=C1N[C@]2(O)C[C@@H]([C@H]3CO[C@@H]2O3)[C@H]1[N+](=O)[O-]	4343762	WXPGMTQUBGOTCO-KNEGGSTBSA-N	230.176	-1.789	30	40	BAEB	
CC(=O)On1cc(F)c(=O)n(C[C@@H]2CO2)c1=O	114542	XVOOQAADHIJHOY-ZCFIWIBFSA-N	244.178	-1.477	30	40	BAEB	biogenic,in-vitro
CC1(C)[C@@H](N)C(=O)N1OS(=O)(=O)O	34204938	CDGJTKZKKHLQQN-VKHMYHEASA-N	210.211	-1.331	30	40	BAEB	
O=S(=O)(O)[C@@H]1C[S@@+](=O)(O)C[C@@H]1O	409416097	MWPPECPBYJGAFG-IUYQGCFVSA-O	217.244	-1.410	30	40	BAEB	
CCOC(=O)/C=N/c1c(N)n(C)c(=O)[nH]c1=O	339608	UNPQUZHGWUZRTJ-NYYWCZLTSA-N	240.219	-1.079	30	40	BAEB	
C=CCO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O	141880321	VDMLDFBLAQXIKZ-GOFVFXDOSA-N	220.221	-2.011	30	40	BAEB	
C=CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	2379093	XJNKZTHFPGIJNS-JTPBWFLFSA-N	220.221	-2.011	30	40	BAEB	
O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO	4353168	ZEPAXLPHESYSJU-YUUUMICKSA-N	240.208	-4.657	30	40	BAEB	
O=C[C@@H](CO)O[C@@H](C=O)c1c[nH]c(=O)[nH]c1=O	6494994	PWWIIFIZPARHSJ-FSPLSTOPSA-N	242.187	-2.120	30	40	BAEB	
O/N=C1/c2nn[nH]c2/C(=N/O)c2nn[nH]c21	100023235	KRTJKVHMWYZRSR-CBIKUMSCSA-N	220.152	-1.311	30	40	BAEB	
N=C(N)N/N=C/C(=N\NC(=N)N)C(F)(F)F	8617573	UIOTXAGUOYYBFH-DBGBQUALSA-N	238.177	-1.143	30	40	BAEB	
O=C(O)C/N=C\[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	5202091	HQAQTNTTXZISRV-SQTYNQSOSA-N	237.208	-3.422	30	40	BAEB	
NC(N)=NC(=O)c1nc[nH]c1C(=O)N=C(N)N	20111240	UUOLAYGBXQIQGL-UHFFFAOYSA-N	238.211	-2.763	30	40	BAEB	biogenic
O=C[C@H](O)[C@H](O)COP(=O)(O)O	32786787	NGHMDNPXVRFFGS-IUYQGCFVSA-N	200.083	-1.984	30	40	BAEB	endogenous,in-man
Cc1cn([C@@H]2O[C@H](CO)[C@H]3O[C@@H]32)c(=O)[nH]c1=O	100788831	AXBTVCCVDAUCIY-JAGXHNFQSA-N	240.215	-1.498	30	40	BAEB	
N/C(=N\[N+](=O)[O-])NCN/C(N)=N/[N+](=O)[O-]	16136371	BTEMGBFIUFYALL-UHFFFAOYSA-N	220.149	-2.864	30	40	BAEB	
C/C(=N/NC(N)=S)c1c[nH]c(=O)[nH]c1=O	17381194	HNXKKKMGPWOBHI-JYOAFUTRSA-N	227.249	-1.380	30	40	BAEB	
CC[C@]1(/C=N/NC(N)=S)NC(O)=NC1=O	1595912	NYXZPUDELGWAPW-WGJZWELTSA-N	229.265	-1.002	30	40	BAEB	
O=C1CCC(=O)N1C/C([N+](=O)[O-])=[N+](\[O-])O	95116272	BPFPYZRQQCVYOR-UHFFFAOYSA-N	217.137	-1.290	30	40	BAEB	
Cc1cn([C@@H]2O[C@H](CO)[C@H]3O[C@H]32)c(=O)[nH]c1=O	6072029	AXBTVCCVDAUCIY-JXOAFFINSA-N	240.215	-1.498	30	40	BAEB	
O=C1NC(=Nn2cnnc2)NC(=O)C1[N+](=O)[O-]	102978999	YFFPORYWKMIDGP-UHFFFAOYSA-N	239.151	-2.712	30	40	BAEB	
CC(=O)ONC(NOC(C)=O)N[N+](=O)[O-]	1704491	ADCSBBDHYALYKK-UHFFFAOYSA-N	222.157	-1.813	30	40	BAEB	
N/C(=N/N/C(N)=N/[N+](=O)[O-])N[N+](=O)[O-]	4551925	ISPSBQXQZGJSDR-UHFFFAOYSA-N	206.122	-2.907	30	40	BAEB	
O=C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	95884213	YPZMPEPLWKRVLD-JAIWFUSLSA-N	210.182	-4.018	30	40	BAEB	
NC(=S)N/N=C/c1cc(=O)[nH]c(=O)[nH]1	1868218	KGJUZJMIZNFPLS-KRXBUXKQSA-N	213.222	-1.770	30	40	BAEB	
CC(C)(C#N)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	901050	QLTCHMYAEJEXBT-VRGHQRLXSA-N	247.247	-1.895	30	40	BAEB	
C[C@H](N)C(=O)N[C@H](CO)[C@H](O)[C@H](N)C=O	6486891	KBSVAZCLQHOLKP-BDVNFPICSA-N	219.241	-3.302	30	40	BAEB	biogenic
CO[C@@H]1OC[C@@H](OS(C)(=O)=O)[C@@H](O)[C@@H]1O	4921677	KNXRFNAXZFOFBT-MVIOUDGNSA-N	242.249	-1.944	30	40	BAEB	
O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	9915771	YPZMPEPLWKRVLD-NYMZXIIRSA-N	210.182	-4.018	30	40	BAEB	in-vitro
CNC(=N)N/N=C\C(C)=N/NC(=N)NC	104390703	WUHOZURWGSBXMV-FQCPIAEUSA-N	212.261	-1.164	30	40	BAEB	
O=[N+]([O-])c1cnc(/C=[N+](\[O-])CCO)n1CCO	12948431	QEUCILJFKDZKEO-POHAHGRESA-N	244.207	-1.295	30	40	BAEB	
CNC(=O)c1nc[nH]c1NN=C1C(=N)NNC1=N	4478075	VTRRSJFCZNVJSG-UHFFFAOYSA-N	249.238	-1.400	30	40	BAEB	
C#CC[C@@H](N)C(=O)NC1CS(=O)(=O)C1	306655145	ICSIJDSCLZMQSJ-SSDOTTSWSA-N	216.262	-1.750	30	40	BAEB	
C=CCn1c(=O)[nH]c2c1c(=O)n(C)c(=O)n2C	2482936	VYKDJUXSPFXKFJ-UHFFFAOYSA-N	236.231	-1.087	30	40	BAEB	
O[C@H]1CO[C@@H]2[C@@H](OC[C@@H]3CO3)CO[C@@H]12	5080945	RUBFUCUNCVNPEI-VCQFTWBDSA-N	202.206	-1.071	30	40	BAEB	
O=S1(=O)C[C@H]2N/C(=N\NCO)S[C@H]2C1	5613050	WISURBBQQKQFJA-UHNVWZDZSA-N	237.306	-1.701	30	40	BAEB	
CC(/C=N/NC(=N)N)=N/NC(N)=S	17014240	JAOTZFBCSVQHEE-JVXBWXHNSA-N	201.259	-1.336	30	40	BAEB	
OCC(CO)(CO)NC[C@H](S)CS	4706421	VPIWWKUUUZMORW-LURJTMIESA-N	227.351	-1.480	30	40	BAEB	
C=CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	22047944	XJNKZTHFPGIJNS-DMAGGPPCSA-N	220.221	-2.011	30	40	BAEB	in-vitro
C[C@@]1(CNC(=O)C(=O)NC[C@]2(C)CO2)CO1	4726513	CWRXJWIBHYAQNP-NXEZZACHSA-N	228.248	-1.203	30	40	BAEB	
OC[C@H](O)COCC#CCOC[C@H](O)CO	95864306	HJLMFDJVLDVHIV-AOOOYVTPSA-N	234.248	-2.271	30	40	BAEB	
Nc1nonc1NN=C1C(=O)NC(=O)NC1=O	3090845	NDFQOLCAJUMBDE-UHFFFAOYSA-N	239.151	-2.214	30	40	BAEB	
CS(=O)(=O)O[C@H](C=O)[C@H](O)[C@H](O)CO	4538472	HWDWUFXVHOPSQW-HSUXUTPPSA-N	228.222	-2.756	30	40	BAEB	
Cn1c(=O)c2c(ncn2C[C@H]2CO2)n(C)c1=O	15022435	JNGNWSCREXDRBJ-LURJTMIESA-N	236.231	-1.168	30	40	BAEB	
C#CC[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O	127634755	WIHFMPVINVRCJZ-RITPCOANSA-N	228.204	-1.619	30	40	BAEB	
O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO	4353182	YPZMPEPLWKRVLD-IECVIRLLSA-N	210.182	-4.018	30	40	BAEB	
N[C@H](CC(=O)N/C=N/C(=O)O)C(=O)O	5411455	TUIVWWKEWUYZAG-GSVOUGTGSA-N	203.154	-1.389	30	40	BAEB	
CN1C(=O)N(C)[C@H](O)[C@@](C)([N+](=O)[O-])C1=O	4722257	MJNNTSDEJJTOIW-CLZZGJSISA-N	217.181	-1.136	30	40	BAEB	
CN(C)/N=C/[C@H]1NN(C)C(=O)N(C)C1=O	16188980	SSQHXXIMHUIFQH-KCXGFMAWSA-N	213.241	-1.069	30	40	BAEB	
Cc1cn([C@H]2O[C@@H](CO)[C@@H]3O[C@@H]32)c(=O)[nH]c1=O	98065330	AXBTVCCVDAUCIY-AZRUVXNYSA-N	240.215	-1.498	30	40	BAEB	
C#CC[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)O	127634920	WIHFMPVINVRCJZ-PHDIDXHHSA-N	228.204	-1.619	30	40	BAEB	
O=S1(=O)C[C@H](S)[C@@H](S(=O)(=O)O)C1	5598690	DGAQMKSQHRKAIL-IMJSIDKUSA-N	232.304	-1.030	30	40	BAEB	
N#Cc1cn(N2CCOCC2)c(=O)[nH]c1=O	168252	XUVYQWSFYVZMQO-UHFFFAOYSA-N	222.204	-1.624	30	40	BAEB	
C=CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	5017669	XJNKZTHFPGIJNS-XDQCBXAXSA-N	220.221	-2.011	30	40	BAEB	
O=C1N[C@@H]2NN/C(=N/[N+](=O)[O-])N[C@@H]2N1	16137409	OWYMZGBBWJOAEU-JCYAYHJZSA-N	201.146	-2.804	30	40	BAEB	
CC(/C=N\N(C)C(=N)N)=N\N(C)C(=N)N	17325431	PWOLUTGOFCVQCK-JBWWEBJPSA-N	212.261	-1.001	30	40	BAEB	
CC(=O)On1cc(F)c(=O)n(C[C@H]2CO2)c1=O	114539	XVOOQAADHIJHOY-LURJTMIESA-N	244.178	-1.477	30	40	BAEB	biogenic,in-vitro
Cn1c(/N=C(/N)N=C(N)N)cc(=O)n(C)c1=O	1714303	QSTVHZRVJIRPDP-UHFFFAOYSA-N	239.239	-2.696	30	40	BAEB	
O=C(O)C/N=C/[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	104154452	HQAQTNTTXZISRV-XYNTZFBMSA-N	237.208	-3.422	30	40	BAEB	
NC(=O)CO/N=C(\N)c1nonc1N	4418887	MKYIEXCIKRHPIM-UHFFFAOYSA-N	200.158	-2.226	30	40	BAEB	
C=CCOC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O	59106303	YQUWEXFYFCGYRA-YWIQKCBGSA-N	234.204	-2.642	30	40	BAEB	
Cc1c(/C=N/NC(N)=S)[nH]c(=O)[nH]c1=O	1698100	WWOMZKODRBPYIF-XNWCZRBMSA-N	227.249	-1.461	30	40	BAEB	
CN1C[C@@H](COS(C)(=O)=O)OCC1=O	1903362746	JWKDBLHBVYTUFF-LURJTMIESA-N	223.250	-1.180	30	40	BAEB	
C#CCN1CN2CNC[C@@]([N+](=O)[O-])(C1)C2	19321757	IBRCZVFSQYLSNM-SECBINFHSA-N	210.237	-1.229	30	40	BAEB	
O=[N+]([O-])/N=C1/N[C@H]2Nc3nnnn3N[C@@H]2N1	13509856	FPYDJZOYPOYJOE-LWMBPPNESA-N	226.160	-2.965	30	40	BAEB	
N#Cc1c(N)ncn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4877535	MXQBBNPWXFSWOC-YYWONIAYSA-N	240.219	-2.052	30	40	BAEB	
C[N+](C)(CCNCC(N)=O)CC(N)=O	4878914	UTFHZPOPCFMODX-UHFFFAOYSA-O	203.266	-2.377	30	40	BAEB	
Nc1ccn([C@@H](C=O)C[C@H](C=O)CO)c(=O)n1	33430383	YTJMNKKBNCPWSS-HTQZYQBOSA-N	239.231	-1.237	30	40	BAEB	
CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O	2004240	MQWZJOSNNICZJE-VZFHVOOUSA-N	235.192	-3.143	30	40	BAEB	
NC(=S)N/N=C\C=N/NC(N)=S	104332270	BZKLDUBXTMDNMW-NDBDHSCESA-N	204.284	-1.376	30	40	BAEB	
C#CC[C@H](N)C(=O)NC1CS(=O)(=O)C1	306655147	ICSIJDSCLZMQSJ-ZETCQYMHSA-N	216.262	-1.750	30	40	BAEB	
C#CCNS(=O)(=O)N1CCNCC1	20247255	IEVHLPKGFUHMJT-UHFFFAOYSA-N	203.267	-1.641	30	40	BAEB	
O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	4353180	YPZMPEPLWKRVLD-IBISWUOJSA-N	210.182	-4.018	30	40	BAEB	
CC(C)(C#N)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	13783745	QLTCHMYAEJEXBT-QKCLAQEOSA-N	247.247	-1.895	30	40	BAEB	
O=C(O)CNC(=O)CNC(=O)CS	33967810	VRDXYRIUHRFBGD-UHFFFAOYSA-N	206.223	-1.767	30	40	BAEB	
O=S1(=O)C[C@@H](S)[C@H](S(=O)(=O)O)C1	5598691	DGAQMKSQHRKAIL-QWWZWVQMSA-N	232.304	-1.030	30	40	BAEB	
NC(N)=N/N=C\[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	6184875	YVUGGMUAISSIIS-TVTHDMTBSA-N	236.228	-4.319	30	40	BAEB	
CC(=O)N[C@@H](C=O)[C@H](O)[C@H](O)[C@H](O)C(=O)O	5412497	MQWZJOSNNICZJE-AXMZGBSTSA-N	235.192	-3.143	30	40	BAEB	
Cn1cnc2c1c(=O)n(C[C@@H]1CO1)c(=O)n2C	18203	QQCOBPCJWMENCH-ZCFIWIBFSA-N	236.231	-1.168	30	40	BAEB	
N#CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	5496025	XACMIYFEANWWIK-WCMLQCRESA-N	219.193	-2.674	30	40	BAEB	
O=C1C=CN([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)C(=O)C1	100018896	WIRVQQCUKDPURA-NORCUCSASA-N	243.215	-2.260	30	40	BAEB	
CCC(=O)N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	5818733	KPGOFLYMMXWXNB-SQEXRHODSA-N	235.236	-2.845	30	40	BAEB	
N[C@@H](CC(=O)N/C=N/C(=O)O)C(=O)O	5411199	TUIVWWKEWUYZAG-VKHMYHEASA-N	203.154	-1.389	30	40	BAEB	
O=S1(=O)CS(=O)(=O)OCCO1	14089106	RYIRMSRYCSMGJA-UHFFFAOYSA-N	202.209	-1.350	30	40	BAEB	
C=CCNC(=O)Cn1cnc2c(nnn2C)c1=O	13531189	PWSZGZITGOYLIC-UHFFFAOYSA-N	248.246	-1.173	30	40	BAEB	
N#CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	5496026	XACMIYFEANWWIK-SLBCVNJHSA-N	219.193	-2.674	30	40	BAEB	
CC[N+](CC)(CCNCC(N)=O)CC(N)=O	4878916	CDDSZLQEEWFHGC-UHFFFAOYSA-O	231.320	-1.597	30	40	BAEB	
O[C@@H](CNCCS)[C@H](O)CNCCS	4706199	CXWMMHZPVZRGCP-OCAPTIKFSA-N	240.394	-1.253	30	40	BAEB	
NC(=S)N/N=C/N/N=C/NNC(N)=S	8617406	QKGFYECQIIASDH-UHFFFAOYSA-N	234.314	-2.366	30	40	BAEB	
CS(=O)(=O)O[C@@H]1[C@@H](O)OC[C@H](O)[C@@H]1O	5671314	CMONKDQDDUQRPH-BXKVDMCESA-N	228.222	-2.598	30	40	BAEB	
O=C[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O	3869426	PPQRONHOSHZGFQ-MROZADKFSA-N	230.109	-2.623	30	40	BAEB	in-vitro
CC1(C)[C@H](N)C(=O)N1OS(=O)(=O)O	34204937	CDGJTKZKKHLQQN-GSVOUGTGSA-N	210.211	-1.331	30	40	BAEB	
C=CCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	90750662	XJNKZTHFPGIJNS-ZTKNNBQKSA-N	220.221	-2.011	30	40	BAEB	
CC(=O)N[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C=O	5167490	COOPVYPQMRXUHU-LXGUWJNJSA-N	221.209	-3.235	30	40	BAEB	
O[C@H]1CO[C@@H]2[C@@H](OC[C@H]3CO3)CO[C@@H]12	5080944	RUBFUCUNCVNPEI-ZTKNNBQKSA-N	202.206	-1.071	30	40	BAEB	
N#Cc1ncn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1N	5012543	HQUFDEULYSDZNH-XQXXSGGOSA-N	240.219	-2.052	30	40	BAEB	
O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	4353167	ZEPAXLPHESYSJU-CUYQCCFGSA-N	240.208	-4.657	30	40	BAEB	
C/C(CCn1nc(O)ccc1=O)=N/N=C(N)N	17196465	MZKAJJOOGPKICS-SDQBBNPISA-N	238.251	-1.012	30	40	BAEB	
O=[N+]([O-])/N=C1/N[C@@H]2Nc3nnnn3N[C@H]2N1	13509858	FPYDJZOYPOYJOE-JCYAYHJZSA-N	226.160	-2.965	30	40	BAEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](C=O)C(=O)N2	104187638	XVSGEOLHLTVVNL-SCSAIBSYSA-N	223.188	-1.681	30	40	BAEB	
CN1C(=O)N(C)[C@@H](O)[C@@](C)([N+](=O)[O-])C1=O	4722253	MJNNTSDEJJTOIW-MHTLYPKNSA-N	217.181	-1.136	30	40	BAEB	
NC(=S)N/N=C\[C@H](O)[C@@H](O)[C@H](O)CO	253577043	WOOLWGHQYCIONW-MBQBHNJVSA-N	223.254	-3.120	30	40	BAEB	
CCO[C@@H]1CN(C(=O)ON)N1C(=O)ON	1859204	DGBZQGKJSDTUAI-SCSAIBSYSA-N	220.185	-1.098	30	40	BAEB	
C#CCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	35653047	DSKUDOWHGLWCBQ-NXRLNHOXSA-N	218.205	-2.564	30	40	BAEB	in-vitro
O=S1(=O)C[C@H](S(=O)(=O)O)[C@H](S)C1	5598692	DGAQMKSQHRKAIL-DMTCNVIQSA-N	232.304	-1.030	30	40	BAEB	
CC(=O)OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)C=O	5203146	VFPUCPVAZOMVLI-CWKFCGSDSA-N	222.193	-2.808	30	40	BAEB	biogenic,in-vitro
NC(N)=N/N=C\c1ccc(/C=N\N=C(N)N)cc1	42988810	DJQYBCUFGZTQSR-KNBRTIFXSA-N	246.278	-1.099	30	40	BAEB	
C#CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O	127635164	WIHFMPVINVRCJZ-NTSWFWBYSA-N	228.204	-1.619	30	40	BAEB	
N=C(N)N/N=C\C(=N\NC(=N)N)[C@@H](O)CO	104122033	VJSOREGYBQGYSO-DQHFIQMDSA-N	230.232	-3.352	30	40	BAEB	
O=C1N[C@]2(O)C[C@@H]([C@@H]3CO[C@@H]2O3)[C@H]1[N+](=O)[O-]	100019986	WXPGMTQUBGOTCO-KCPJNWEISA-N	230.176	-1.789	30	40	BAEB	
CS(=O)(=O)O[C@@H](C=O)[C@@H](O)[C@H](O)CO	4538476	HWDWUFXVHOPSQW-SRQIZXRXSA-N	228.222	-2.756	30	40	BAEB	
NC(=O)c1ccc[n+](CC(=O)NCC(=O)O)c1	1857794681	KGFPVODVMOGTPQ-UHFFFAOYSA-O	238.223	-1.726	30	40	BAEB	
C[C@@H](O)C[C@@H]([C@H](O)/C=N\NC(N)=S)N(C)C	56656112	MSMBGNRBLMLLRG-UBMQDORASA-N	248.352	-1.133	30	40	BAEB	
OCC(CO)(CO)NC[C@@H](S)CS	5830242	VPIWWKUUUZMORW-ZCFIWIBFSA-N	227.351	-1.480	30	40	BAEB	
O=S1(=O)C[C@H]2S/C(=N/NCO)N[C@@H]2C1	5613045	WISURBBQQKQFJA-RFZPGFLSSA-N	237.306	-1.701	30	40	BAEB	
NC(N)=NN[C@@H]1NC(=O)N[C@H]1NN=C(N)N	15276600	DOGKIXUYXHPGQM-LWMBPPNESA-N	230.236	-4.493	30	40	BAEB	
N#CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	5496029	XACMIYFEANWWIK-FMGWEMOISA-N	219.193	-2.674	30	40	BAEB	
CN1C[C@H]([N+](=O)[O-])C(=O)[C@H]([N+](=O)[O-])C1	1576299	ATSRWOYHPMUTDA-SYDPRGILSA-N	203.154	-1.209	30	40	BAEB	
CS(=O)(=O)/N=C1\NCCN1[N+](=O)[O-]	31624083	MMSWFAYPDCNSFF-UHFFFAOYSA-N	208.199	-1.601	30	40	BAEB	
CS(=O)(=O)OCCN1C(=O)CNC1=O	1561258	HXFNNELWLMUPLN-UHFFFAOYSA-N	222.222	-1.486	30	40	BAEB	
O=C(NO)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	5372851	RMRPUORFNOLLGJ-STGXQOJASA-N	211.170	-4.072	30	40	BAEB	
NC(=S)N/N=C/[C@@H](O)[C@@H](O)[C@@H](O)CO	5411357	WOOLWGHQYCIONW-HYSOSELNSA-N	223.254	-3.120	30	40	BAEB	
C[C@]1(/C=N\NC(N)=S)NC(=O)NC1=O	17284481	MZQXOPQVZRVHAD-WNGQPZJSSA-N	215.238	-1.597	30	40	BAEB	
Cn1c(=O)c2ncn(CC#N)c2n(C)c1=O	792446	JNIZNJSBNQJHKP-UHFFFAOYSA-N	219.204	-1.043	30	40	BAEB	
NC(=S)N/N=C\Cn1ccc(=O)[nH]c1=O	4934391	FTVLTWYIRYOAMD-MBXJOHMKSA-N	227.249	-1.644	30	40	BAEB	
O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4353169	ZEPAXLPHESYSJU-ACQOQSQZSA-N	240.208	-4.657	30	40	BAEB	
N=C(N)N/N=C\C(=N/NC(=N)N)C(F)(F)F	104052316	UIOTXAGUOYYBFH-CPVSUZKPSA-N	238.177	-1.143	30	40	BAEB	
C[S@@](=O)CC(=N\N)/C(C[S@](C)=O)=N\N	104239416	LJDFMJZTDGFTHJ-HFKIYBIPSA-N	238.338	-1.627	30	40	BAEB	
N#C[C@H](C(N)=O)n1cnc(C(N)=O)c1N	5286617	QOCOUDADRPDULL-GSVOUGTGSA-N	208.181	-1.886	30	40	BAEB	
C=CCn1c(NN)nc2c1c(=O)[nH]c(=O)n2C	340932	QKWUSELXJUMWCU-UHFFFAOYSA-N	236.235	-1.105	30	40	BAEB	
N=C(N)N/C(N)=N/CCS(=O)(=O)O	31792617	BGEINMCPLNPRHW-UHFFFAOYSA-N	209.231	-2.328	30	40	BAEB	
N#CCCn1c(=O)[nH]c(=O)n(CCC#N)c1=O	2227645	JGKPZBDGULKDQK-UHFFFAOYSA-N	235.203	-1.474	30	40	BAEB	
O[C@@H](CNCCS)[C@@H](O)CNCCS	5178858	CXWMMHZPVZRGCP-YUMQZZPRSA-N	240.394	-1.253	30	40	BAEB	
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1OS(C)(=O)=O	4963408	ZHAGGSCPZAPHFA-VZFHVOOUSA-N	242.249	-1.944	30	40	BAEB	
CS(=O)(=O)O[C@@H]1[C@@H](O)OC[C@@H](O)[C@H]1O	4831427	CMONKDQDDUQRPH-ZXXMMSQZSA-N	228.222	-2.598	30	40	BAEB	
O=C(O)CC/C(=N\NC1=NCCN1)C(=O)O	1083207515	ZUBPGAIOCGJMFU-VZUCSPMQSA-N	228.208	-1.159	30	40	BAEB	
C[N+](C)(CC[N+](C)(C)CC(N)=O)CC(N)=O	2451945	ZMSBZVQCDULNQP-UHFFFAOYSA-P	232.328	-1.890	30	40	BAEB	
C#CCNC(=O)CN(C)[C@@H]1CCS(=O)(=O)C1	48441319	SAXAPNBMXWSZQQ-SECBINFHSA-N	244.316	-1.145	30	40	BAEB	
Cn1c(=O)c2c(ncn2C[C@@H]2CO2)n(C)c1=O	2570361	JNGNWSCREXDRBJ-ZCFIWIBFSA-N	236.231	-1.168	30	40	BAEB	
O=C1N[C@@H]2N/C(=N\[N+](=O)[O-])NN[C@H]2N1	16137413	OWYMZGBBWJOAEU-NHYDCYSISA-N	201.146	-2.804	30	40	BAEB	
NC(=S)N/N=C/[C@H](O)[C@@H](O)[C@H](O)CO	110274216	WOOLWGHQYCIONW-AWUGRMDXSA-N	223.254	-3.120	30	40	BAEB	
O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	4353181	YPZMPEPLWKRVLD-BNWJMWRWSA-N	210.182	-4.018	30	40	BAEB	
C[C@H]1OC[C@@H](O)[C@H]([C@H](O)[C@@H](O)C=O)O1	104798020	CYJNDOQNVXFIJC-TVNFTVLESA-N	206.194	-1.971	30	40	BAEB	
O=S1(=O)OCCOS(=O)(=O)C1F	73259028	UZFQDPJMWANVCH-UHFFFAOYSA-N	220.199	-1.054	30	40	BAEB	
O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	100056796	YPZMPEPLWKRVLD-GKHCUFPYSA-N	210.182	-4.018	30	40	BAEB	
CC(=O)O[C@@H]([C@@H](O)C=O)[C@H](O)[C@H](O)CO	5203072	IWTPJRZXDSQEDN-CWKFCGSDSA-N	222.193	-2.808	30	40	BAEB	
C/C(C/C(C)=N\N=C(N)N)=N/N=C(N)N	60302636	YHHUVSCJFJDUPZ-FQCPIAEUSA-N	212.261	-1.325	30	40	BAEB	
C=CCO[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O	44960126	XJNKZTHFPGIJNS-XRBOHMRVSA-N	220.221	-2.011	30	40	BAEB	in-vitro
CN1C(=O)N(C)[C@@H]2NC(=N[N+](=O)[O-])N[C@H]21	2227853	QFKOSKSBYYRBBA-IMJSIDKUSA-N	214.185	-1.624	30	40	BAEB	
NCC(=O)NCC(=O)ON1C(=O)CCC1=O	196964729	AJOFISLHLYJMSI-UHFFFAOYSA-N	229.192	-2.332	30	40	BAEB	
O=S1(=O)C[C@@H]2N/C(=N\NCO)S[C@H]2C1	5613088	WISURBBQQKQFJA-WHFBIAKZSA-N	237.306	-1.701	30	40	BAEB	
Cc1c(C#N)c(=O)[nH]c(=O)n1CC(=O)O	12336485	AIONAEISTHAXLB-UHFFFAOYSA-N	209.161	-1.199	30	40	BAEB	
NC(N)=Nc1nc(-c2nonc2N)no1	4836959	UIYVBGUHVANNGF-UHFFFAOYSA-N	210.157	-1.393	30	40	BAEB	
C=CCNC(=O)Cn1ccc(=O)n(C)c1=O	32649698	OBSKKRKRNRETQY-UHFFFAOYSA-N	223.232	-1.151	30	40	BAEB	
CN1C[C@@H]([N+](=O)[O-])C(=O)[C@H]([N+](=O)[O-])C1	1576300	ATSRWOYHPMUTDA-RFZPGFLSSA-N	203.154	-1.209	30	40	BAEB	
C(/C=N/NC1=NCCN1)=N\NC1=NCCN1	3593106	SOPLPTZKLARLQW-ACFHMISVSA-N	222.256	-1.944	30	40	BAEB	
CO[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1OS(C)(=O)=O	4994955	BVUIHWAOAUKFML-JWXFUTCRSA-N	242.249	-1.944	30	40	BAEB	
CCOn1nc(C#N)c(=O)n(CC)c1=O	1408853	WFMURLHIVPQCPM-UHFFFAOYSA-N	210.193	-1.255	30	40	BAEB	
CN1C(=O)C/C(=N\NC(N)=S)C1=O	40177134	CKPAKPUILPQFME-FPYGCLRLSA-N	200.223	-1.436	30	40	BAEB	
NC(=S)N/N=C\[C@@H](O)[C@@H](O)[C@H](O)CO	8616821	WOOLWGHQYCIONW-PJMFFATQSA-N	223.254	-3.120	30	40	BAEB	
OC[C@@H](O)COCC#CCOC[C@H](O)CO	95864305	HJLMFDJVLDVHIV-NXEZZACHSA-N	234.248	-2.271	30	40	BAEB	
CN(C)/N=C/[C@@H]1NN(C)C(=O)N(C)C1=O	16188978	SSQHXXIMHUIFQH-HOITVRGQSA-N	213.241	-1.069	30	40	BAEB	
O=C[C@H](CO)O[C@H](C=O)c1c[nH]c(=O)[nH]c1=O	6090993	PWWIIFIZPARHSJ-IYSWYEEDSA-N	242.187	-2.120	30	40	BAEB	
C[C@]1(CNC(=O)C(=O)NC[C@]2(C)CO2)CO1	17314841	CWRXJWIBHYAQNP-AOOOYVTPSA-N	228.248	-1.203	30	40	BAEB	
CCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	2529784	BIXCZKNSCJNZBL-LXGUWJNJSA-N	207.226	-2.762	30	40	BAEB	
N=C(N)n1ncc2c1CCC/C2=N\N=C(N)N	17175295	YZMOFBCPIRONIA-GIDUJCDVSA-N	234.267	-1.062	30	40	BAEB	
Cc1n[nH]c(NN=C(C(=O)O)C(=O)O)nc1=O	5800325	ZBUZUGSZZFFJEU-UHFFFAOYSA-N	241.163	-1.590	30	40	BAEB	
NC(=O)C[n+]1ccc(CCS(=O)(=O)O)cc1	3162868	WEYFAXVPDSRCAJ-UHFFFAOYSA-O	245.280	-1.110	30	40	BAEB	
Nc1nc(/C(=N/O)C(=O)NCC(O)O)cs1	65734318	VRXTXNVEOQTWAG-WZUFQYTHSA-N	246.248	-1.670	30	40	BAEB	in-vitro
Cc1cn([C@H]2O[C@@H](CO)[C@@H]3O[C@H]32)c(=O)[nH]c1=O	100797495	AXBTVCCVDAUCIY-LKHWLPBLSA-N	240.215	-1.498	30	40	BAEB	
CC(/C=N/NC(=N)N)=N\NC(N)=S	104068838	JAOTZFBCSVQHEE-YCRYFRDGSA-N	201.259	-1.336	30	40	BAEB	
C/C(=N\N=C(/C)c1nnn(C)n1)c1nnn(C)n1	4568001	AIWLIBYBUYMMAI-NXZHAISVSA-N	248.254	-1.033	30	40	BAEB	
Nc1nonc1/C(=N/O)n1cc(CO)nn1	12428338	LEWQMNCXXCUQRL-TWGQIWQCSA-N	225.168	-1.580	30	40	BAEB	
CC[C@@]1(/C=N/NC(N)=S)NC(=O)NC1=O	5599182	NYXZPUDELGWAPW-FHYFFISESA-N	229.265	-1.206	30	40	BAEB	
CS(=O)(=O)O[C@@H](C=O)[C@H](O)[C@H](O)CO	4538470	HWDWUFXVHOPSQW-NGJCXOISSA-N	228.222	-2.756	30	40	BAEB	
N#Cc1c(N)ncn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4877540	MXQBBNPWXFSWOC-XQXXSGGOSA-N	240.219	-2.052	30	40	BAEB	
O=c1ccn([C@H]2O[C@@H](CO)[C@@H]3O[C@@H]32)c(=O)[nH]1	4901363	UKUNPMSUMJHIKI-PSQAKQOGSA-N	226.188	-1.806	30	40	BAEB	
O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	4353166	ZEPAXLPHESYSJU-VOUCJTRVSA-N	240.208	-4.657	30	40	BAEB	
CC(=O)N1CCN(C/C(N)=N/O)CC1	16890347	IEJDZGDFCZAFEU-UHFFFAOYSA-N	200.242	-1.103	30	40	BAEB	in-vitro
CNC1=C(N2CC2)C(=O)C(NC)=C(N2CC2)C1=O	103296498	VTBCDAHQYBQOLF-UHFFFAOYSA-N	248.286	-1.369	30	40	BAEB	
N#Cc1cn[nH]c1NC(=O)C(=O)NCCO	12323739	AJFTULYGCWTUIS-UHFFFAOYSA-N	223.192	-1.672	30	40	BAEB	
C#CCNC(=O)CN(C)[C@H]1CCS(=O)(=O)C1	48441320	SAXAPNBMXWSZQQ-VIFPVBQESA-N	244.316	-1.145	30	40	BAEB	
[N-]=[N+]=N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	100057598	MUIFUJRYFJTPGL-SLPGGIOYSA-N	205.170	-2.061	30	40	BAEB	
NC(=S)N/N=C/[C@@H](O)[C@H](O)[C@@H](O)CO	4018030	WOOLWGHQYCIONW-KZFJXUKWSA-N	223.254	-3.120	30	40	BAEB	
O=C(NO)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	5372854	RMRPUORFNOLLGJ-MBMOQRBOSA-N	211.170	-4.072	30	40	BAEB	
O=c1ccn([C@@H]2O[C@@H](CO)[C@@H]3O[C@@H]32)c(=O)[nH]1	4901365	UKUNPMSUMJHIKI-YDLFOAGRSA-N	226.188	-1.806	30	40	BAEB	
[N-]=[N+]=N[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO	238712768	MUIFUJRYFJTPGL-VANKVMQKSA-N	205.170	-2.061	30	40	BAEB	
CN1CCN(C(=O)C/C(N)=N/O)CC1	36929645	QMONROCFWJPQET-UHFFFAOYSA-N	200.242	-1.103	30	40	BAEB	
O/N=C1\N[C@@H]2NCCN[C@@H]2N\C1=N/O	22865640	NYIDSJIONXZWTQ-ZXZARUISSA-N	200.202	-2.400	30	40	BAEB	
O=S1(=O)C[C@H](S)[C@H](S(=O)(=O)O)C1	5598689	DGAQMKSQHRKAIL-IUYQGCFVSA-N	232.304	-1.030	30	40	BAEB	
CS(=O)(=O)OCCN/C(N)=N\[N+](=O)[O-]	31947717	LWGXHUUNUWYUSG-UHFFFAOYSA-N	226.214	-1.941	30	40	BAEB	
CC(=O)/N=C(\N)NCCC[C@H](N)C(=O)O	4155291	IHBIRUKKKZVHQW-LURJTMIESA-N	216.241	-1.371	30	40	BAEB	in-vitro
Cn1c(N)c(C(=O)CC#N)c(=O)n(C)c1=O	3246440	PTUIMZOFGDTLCJ-UHFFFAOYSA-N	222.204	-1.237	30	40	BAEB	in-vitro
NC(=S)N/N=C/c1c[nH]c(=O)[nH]c1=O	1615549	SAJSMDMJVNZIJR-XNWCZRBMSA-N	213.222	-1.770	30	40	BAEB	
CC(=O)N[C@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO	36378001	MBLBDJOUHNCFQT-XUTVFYLZSA-N	221.209	-3.235	30	40	BAEB	
C#CCOC[C@H](O)CN1CCN(CCO)CC1	22805066	JPOYETZTLHOZFX-GFCCVEGCSA-N	242.319	-1.393	30	40	BAEB	
O=C[C@@H](O[C@@H](C=O)CO)c1c[nH]c(=O)[nH]c1=O	1565823	PWWIIFIZPARHSJ-CAHLUQPWSA-N	242.187	-2.120	30	40	BAEB	
CC(/C=N\NC1=NCCN1)=N/NC1=NCCN1	104389788	RLKJLADFFIKRSF-LRSUZXNRSA-N	236.283	-1.554	30	40	BAEB	
CS(=O)(=O)OCOS(C)(=O)=O	73417255	IQLZWWDXNXZGPK-UHFFFAOYSA-N	204.225	-1.104	30	40	BAEB	in-vitro
O=C[C@@H](O)[C@H](O)COP(=O)(O)O	1532601	NGHMDNPXVRFFGS-QWWZWVQMSA-N	200.083	-1.984	30	40	BAEB	biogenic,in-vitro
NC(=S)N/N=C\[C@H](O)[C@H](O)[C@H](O)CO	253577042	WOOLWGHQYCIONW-CFHIVEOFSA-N	223.254	-3.120	30	40	BAEB	
NC(=S)N/N=C/[C@H](O)[C@H](O)[C@@H](O)CO	16102378	WOOLWGHQYCIONW-DPSUXKPQSA-N	223.254	-3.120	30	40	BAEB	
Cn1c(N)c(NC(=O)CC#N)c(=O)n(C)c1=O	1652959	IAFPLSAVZUDFSX-UHFFFAOYSA-N	237.219	-1.482	30	40	BAEB	
O=[N+]([O-])c1cnc(/C=[N+](/[O-])CCO)n1CCO	1560972	QEUCILJFKDZKEO-UXBLZVDNSA-N	244.207	-1.295	30	40	BAEB	
C[C@@H](N)C(=O)N[C@@H](CO)[C@H](O)[C@H](N)C=O	5374388	KBSVAZCLQHOLKP-MVIOUDGNSA-N	219.241	-3.302	30	40	BAEB	in-vitro
Cc1cn([C@@H]2O[C@@H](CO)[C@@H]3O[C@H]32)c(=O)[nH]c1=O	100797496	AXBTVCCVDAUCIY-XZMZPDFPSA-N	240.215	-1.498	30	40	BAEB	
C[N+]12CC(=O)O[B-]1(c1ccccn1)OC(=O)C2	169810268	JCMMQAGYOWKSFX-UHFFFAOYSA-N	234.020	-1.212	30	40	BAEB	in-vitro
O=[N+]([O-])/N=C1/N[C@H]2Nc3nnnn3N[C@H]2N1	13509860	FPYDJZOYPOYJOE-NHYDCYSISA-N	226.160	-2.965	30	40	BAEB	
CC(=O)N[C@@H](C=O)[C@H](O)[C@@H](O)[C@H](O)CO	1593341	MBLBDJOUHNCFQT-YWIQKCBGSA-N	221.209	-3.235	30	40	BAEB	
NC(=S)N/N=C/Cn1ccc(=O)[nH]c1=O	13477030	FTVLTWYIRYOAMD-XNWCZRBMSA-N	227.249	-1.644	30	40	BAEB	
CS(=O)(=O)NCC#CCN1CCOCC1	75164935	RFYDNGGHDACZAT-UHFFFAOYSA-N	232.305	-1.129	30	40	BAEB	
O/N=C1\N[C@@H]2NCCN[C@H]2N\C1=N/O	22865638	NYIDSJIONXZWTQ-IMJSIDKUSA-N	200.202	-2.400	30	40	BAEB	
C=CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	104841437	XJNKZTHFPGIJNS-QKCLAQEOSA-N	220.221	-2.011	30	40	BAEB	
C[C@]1(/C=N/NC(N)=S)NC(=O)NC1=O	1595904	MZQXOPQVZRVHAD-ONJTYKPQSA-N	215.238	-1.597	30	40	BAEB	
O=C(CC(O)(CC(=O)NO)C(=O)NO)NO	4706542	HHSBOVDFMVGNGS-UHFFFAOYSA-N	237.168	-2.986	30	40	BAEB	
CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1OS(C)(=O)=O	4994954	BVUIHWAOAUKFML-DBRKOABJSA-N	242.249	-1.944	30	40	BAEB	
O=C1CC[C@@H](C(=O)ON2C(=O)CCC2=O)N1	145828804	OGTUFHNZGGCASJ-YFKPBYRVSA-N	226.188	-1.128	30	40	BAEB	
N#Cc1c(N)nc2[nH]c(=O)[nH]c(=O)c2c1C#N	2170448	TYXQOPKFPGZANV-UHFFFAOYSA-N	228.171	-1.063	30	40	BAEB	
NC(N)=NC(=O)CNCC(=O)N=C(N)N	34772573	BTWAHJRQBZMCSD-UHFFFAOYSA-N	215.217	-3.824	30	40	BAEB	
O=[N+]([O-])N=C1N[C@@H]2Nc3nonc3N[C@H]2N1	4552124	WGSCVAKZPHPRBU-LWMBPPNESA-N	226.156	-1.700	30	40	BAEB	
O=S1(=O)CC2(CO1)COS(=O)(=O)C2	1692364	UHKRTDTUZQBHDN-UHFFFAOYSA-N	228.247	-1.307	30	40	BAEB	
CO/N=C/NC(=O)Cn1nnnc1N(C)C	13395841	LBUZNVALSSMIME-UHFFFAOYSA-N	227.228	-1.555	30	40	BAEB	
N=C(N)N/N=C/c1ccc(/C=N/N=C(N)N)[nH]1	67317218	VHOFJWKBUMBGJO-NPJRDEIVSA-N	235.255	-1.561	30	40	BAEB	
O=S1(=O)OCOS(=O)(=O)OCO1	100498923	YBIMAZZFYMAZRP-UHFFFAOYSA-N	220.180	-1.529	30	40	BAEB	
O=C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	13522684	YPZMPEPLWKRVLD-ULQPCXBYSA-N	210.182	-4.018	30	40	BAEB	in-vitro
O=C(NO)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	5372848	RMRPUORFNOLLGJ-FCAWWPLPSA-N	211.170	-4.072	30	40	BAEB	
NC(=S)N/N=C\[C@H](O)[C@H](O)[C@@H](O)CO	138386556	WOOLWGHQYCIONW-YWEQEIKMSA-N	223.254	-3.120	30	40	BAEB	
C=CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	5017661	XJNKZTHFPGIJNS-CBHQDSPSSA-N	220.221	-2.011	30	40	BAEB	
N/N=C(/S)N[C@@H]1CCS(=O)(=O)C1	13865195	DZLRNGJAFXXMML-SCSAIBSYSA-N	209.296	-1.077	30	40	BAEB	
N#CN/C(N)=N\CCCS(=O)(=O)O	6021244	YCCBOHYCFXVPHT-UHFFFAOYSA-N	206.227	-1.350	30	40	BAEB	
CC1=NN(C(=N)N)[C@](C)(NN=C(N)N)C1	5427325	IYRCDCAWMPIXLT-ZETCQYMHSA-N	212.261	-1.544	30	40	BAEB	
O=C[C@H](O)[C@@H](OCC(=O)O)[C@H](O)[C@H](O)CO	255964433	BHLHAEHOJVKYNN-IXROVEORSA-N	238.192	-3.270	30	40	BAEB	
O=S1(=O)C[C@@H]2N/C(=N\NCO)S[C@@H]2C1	5613082	WISURBBQQKQFJA-CRCLSJGQSA-N	237.306	-1.701	30	40	BAEB	
C#CCNC(=O)Cn1cnc2c(cnn2C)c1=O	19299426	WWOFCXCCZFAZQR-UHFFFAOYSA-N	245.242	-1.121	30	40	BAEB	
OC[C@H](O)COCC#CCOC[C@@H](O)CO	95864307	HJLMFDJVLDVHIV-UWVGGRQHSA-N	234.248	-2.271	30	40	BAEB	
Cc1[nH]c(=O)[nH]c(=O)c1/C=N/NC(N)=S	2288270	GPQHVCOQGGMIKW-XNWCZRBMSA-N	227.249	-1.461	30	40	BAEB	
C[C@@]1(/C=N\NC(N)=S)NC(=O)NC1=O	17284478	MZQXOPQVZRVHAD-UGMXDQQYSA-N	215.238	-1.597	30	40	BAEB	
Nc1ccn([C@@H](C=O)O[C@H](C=O)CO)c(=O)n1	1594407	OPPFZVJHCMHEOB-HTRCEHHLSA-N	241.203	-1.901	30	40	BAEB	
CCOC(=O)/C(=C\NS(N)(=O)=O)C(C)=O	96515863	CZIZAVVRKXTILE-XQRVVYSFSA-N	236.249	-1.185	30	40	BAEB	
[N-]=[N+]=NC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O	100469175	HEYJIJWKSGKYTQ-JGWLITMVSA-N	205.170	-2.061	30	40	BAEB	in-vitro
N=C(N)n1ncc2c1CCC/C2=N/N=C(N)N	6500026	YZMOFBCPIRONIA-UUASQNMZSA-N	234.267	-1.062	30	40	BAEB	
N/C(=N\O)c1cn(C2CC2)c(=O)[nH]c1=O	62710772	ZERMVEZENGELIR-UHFFFAOYSA-N	210.193	-1.034	30	40	BAEB	
NC(N)=NN[C@H]1NC(=O)N[C@@H]1NN=C(N)N	15276598	DOGKIXUYXHPGQM-JCYAYHJZSA-N	230.236	-4.493	30	40	BAEB	
O=C(O)/C(=N/O)c1n[nH]c([N+](=O)[O-])n1	16382828	LCRIUHGEIBUUCR-UNXLUWIOSA-N	201.098	-1.024	30	40	BAEB	
NC(=S)N/N=C/[C@H](O)[C@H](O)[C@H](O)CO	110274213	WOOLWGHQYCIONW-ZYIDGPEISA-N	223.254	-3.120	30	40	BAEB	
N#Cc1c(N)ncn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4877543	MXQBBNPWXFSWOC-VOQBNFLRSA-N	240.219	-2.052	30	40	BAEB	
CC(=O)N[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO	4533798	MBLBDJOUHNCFQT-KVPKETBZSA-N	221.209	-3.235	30	40	BAEB	biogenic,in-vitro
NNc1ccc(S(=O)(=O)N=C(N)N)cc1	1620686	RZULYTWNSJGETJ-UHFFFAOYSA-N	229.265	-1.066	30	40	BAEB	
O=[N+]([O-])/N=C1/N[C@@H]2NNC(=S)N[C@H]2N1	5510617	IINXTIIHDSJIFZ-JCYAYHJZSA-N	217.214	-2.639	30	40	BAEB	
CC/N=C1/N[C@@H]2[C@@H](O[C@H](CO)[C@H](O)[C@H]2O)S1	584566816	PPAIMZHKIXDJRN-LQOSVEJXSA-N	248.304	-1.494	30	40	BAEB	
O=C1C=CN([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)C(=O)C1	100018891	WIRVQQCUKDPURA-JZKKDOLYSA-N	243.215	-2.260	30	40	BAEB	
CN(CC#N)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4792229	WRCLQLFDPLSVSG-UYXSQOIJSA-N	234.252	-3.122	30	40	BAEB	
C#CCNC(=O)C1=CCN(S(C)(=O)=O)C1	57467353	ZUNQUOVIXGBMGK-UHFFFAOYSA-N	228.273	-1.063	30	40	BAEB	
CN(CC#N)C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4792230	WRCLQLFDPLSVSG-LURQLKTLSA-N	234.252	-3.122	30	40	BAEB	
O[C@H]1CO[C@H]2[C@H]1OC[C@H]2OC[C@H]1CO1	5080942	RUBFUCUNCVNPEI-QKCLAQEOSA-N	202.206	-1.071	30	40	BAEB	
N/N=C(/S)N[C@H]1CCS(=O)(=O)C1	13865197	DZLRNGJAFXXMML-BYPYZUCNSA-N	209.296	-1.077	30	40	BAEB	
CNC(=S)N/N=C/Cn1ccc(=O)[nH]c1=O	17013789	RDWGUMRYRGUHLH-XCVCLJGOSA-N	241.276	-1.384	30	40	BAEB	
C=CCOC(=O)NCC(=O)N[C@H](C)C(N)=O	6442540	BQKMDDJVUMNEQN-ZCFIWIBFSA-N	229.236	-1.111	30	40	BAEB	
NC(N)=N/N=C/[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	6184874	YVUGGMUAISSIIS-JQFPREEUSA-N	236.228	-4.319	30	40	BAEB	
CNC(=S)N/N=C\Cn1ccc(=O)[nH]c1=O	4921548	RDWGUMRYRGUHLH-KMKOMSMNSA-N	241.276	-1.384	30	40	BAEB	
O=C(O)/C(Cc1nc(O)cc(=O)[nH]1)=N/O	17376414	IMBLJXFCGAIPFY-XCVCLJGOSA-N	213.149	-1.067	30	40	BAEB	
C#CCOC[C@@H](O)CN1CCN(CCO)CC1	22805072	JPOYETZTLHOZFX-LBPRGKRZSA-N	242.319	-1.393	30	40	BAEB	
CCOC(=O)CO/N=C(\N)c1nonc1N	4180473	BUCWHKAJNXLRSN-UHFFFAOYSA-N	229.196	-1.148	30	40	BAEB	
[N-]=[N+]=NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O	140779376	HEYJIJWKSGKYTQ-KCDKBNATSA-N	205.170	-2.061	30	40	BAEB	in-vitro
CC(=O)N[C@@H](C=O)[C@H](O)[C@H](O)[C@@H](O)CO	169342018	MBLBDJOUHNCFQT-DKXJUACHSA-N	221.209	-3.235	30	40	BAEB	
O=C1N[C@H]2NN/C(=N/[N+](=O)[O-])N[C@H]2N1	16137415	OWYMZGBBWJOAEU-LWMBPPNESA-N	201.146	-2.804	30	40	BAEB	
O[C@H](CNCCS)[C@H](O)CNCCS	4775604	CXWMMHZPVZRGCP-HTQZYQBOSA-N	240.394	-1.253	30	40	BAEB	
CC(C)=Nn1cnc2c1=NC(C)(C)NC=2C(N)=O	5601655	QXPJQTLTGSMSQN-UHFFFAOYSA-N	248.290	-1.321	30	40	BAEB	
C[S@@](=O)CC(=N/N)/C(C[S@](C)=O)=N\N	104239422	LJDFMJZTDGFTHJ-BROKEFBLSA-N	238.338	-1.627	30	40	BAEB	
C=CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	5017678	XJNKZTHFPGIJNS-ABRLLLAPSA-N	220.221	-2.011	30	40	BAEB	
CN1CCO[C@H](CNCC(=O)NCCC#N)C1	72267942	NFFRQCUWIALFLT-SNVBAGLBSA-N	240.307	-1.064	30	40	BAEB	
CO[C@H]1OC[C@@H](OS(C)(=O)=O)[C@@H](O)[C@H]1O	4921674	KNXRFNAXZFOFBT-GBNDHIKLSA-N	242.249	-1.944	30	40	BAEB	
NC(=S)N/N=C\C=N\NC(N)=S	104332275	BZKLDUBXTMDNMW-JOTJMYPPSA-N	204.284	-1.376	30	40	BAEB	
N=C(N)NN=C1C=CC(=NNC(=N)N)C=C1	6058710	XRDACVXCOKISDA-UHFFFAOYSA-N	220.240	-1.209	30	40	BAEB	in-vitro
N#Cc1ncn(Cc2nc(N)nc(N)n2)n1	14144095	KYYHCNCJGLSNME-UHFFFAOYSA-N	217.196	-1.453	30	40	BAEB	
Cn1c(N)c(NC(=O)CS)c(=O)n(C)c1=O	4775718	VNDPDJDYXZPESD-UHFFFAOYSA-N	244.276	-1.466	30	40	BAEB	
C[C@H](O)C[C@@H]([C@H](O)/C=N\NC(N)=S)N(C)C	56656110	MSMBGNRBLMLLRG-FJCKCNRNSA-N	248.352	-1.133	30	40	BAEB	
NC(N)=NCCCC(=O)ON1C(=O)CCC1=O	231431385	YQENELIAWNUXRG-UHFFFAOYSA-N	242.235	-1.353	30	40	BAEB	
C#Cc1c(C#N)ncn1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49015777	OAMMFSMFVAEFOI-DBIOUOCHSA-N	249.226	-1.652	30	40	BAEB	
CC(=O)N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O	5412503	MQWZJOSNNICZJE-JWXFUTCRSA-N	235.192	-3.143	30	40	BAEB	
CN1C(=O)N(C)[C@H](O)[C@](C)([N+](=O)[O-])C1=O	4722255	MJNNTSDEJJTOIW-FBCQKBJTSA-N	217.181	-1.136	30	40	BAEB	
NC(=O)NC(=O)/N=C(O)/C([N+](=O)[O-])=[N+](\[O-])O	96675099	SFGKFDHSSFGANW-UHFFFAOYSA-N	235.112	-1.694	30	40	BAEB	
[N-]=[N+]=N[C@H](C=O)[C@H](O)[C@@H](O)[C@H](O)CO	255988671	MUIFUJRYFJTPGL-ZXXMMSQZSA-N	205.170	-2.061	30	40	BAEB	
CS(=O)(=O)CCN/C(N)=N/[N+](=O)[O-]	31924823	ZRXHZRXGQHERTP-UHFFFAOYSA-N	210.215	-1.873	30	40	BAEB	
O=C1N[C@]2(O)C[C@H]([C@@H]3CO[C@@H]2O3)[C@H]1[N+](=O)[O-]	100019984	WXPGMTQUBGOTCO-GUWZTGFWSA-N	230.176	-1.789	30	40	BAEB	
O/N=C1\N[C@H]2NCCN[C@@H]2N\C1=N/O	22865647	NYIDSJIONXZWTQ-QWWZWVQMSA-N	200.202	-2.400	30	40	BAEB	
NC1=NNC(=O)/C1=N\Nc1nc[nH]c1[N+](=O)[O-]	8694803	VJHTUKKKRITAST-UHFFFAOYSA-N	238.167	-1.512	30	40	BAEB	
CS(=O)(=O)CCN(N=O)/C(N)=N/[N+](=O)[O-]	38807721	NVSXZZABNBNHFA-UHFFFAOYSA-N	239.213	-1.479	30	40	BAEB	
CNC(=O)N(C)C(=O)/C([N+](=O)[O-])=[N+](\[O-])O	96675097	IBQGVAZVCLHENL-UHFFFAOYSA-N	220.141	-1.641	30	40	BAEB	
CC#CC(=O)NCC(=O)N1CCOCC1	618256542	UGTUBNXCDKLRLO-UHFFFAOYSA-N	210.233	-1.015	30	40	BAEB	
CS(=O)(=O)OCC(=O)COS(C)(=O)=O	1689393	FBBMUMQTSYVOGY-UHFFFAOYSA-N	246.262	-1.492	30	40	BAEB	
C/N=C(\N)N(C)C(=O)C([N+](=O)[O-])[N+](=O)[O-]	106126970	JETKBIUGTWEIPA-UHFFFAOYSA-N	219.157	-1.731	30	40	BAEB	
O=C1C=CN([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)C(=O)C1	100018888	WIRVQQCUKDPURA-ZQNVIIHSSA-N	243.215	-2.260	30	40	BAEB	
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1OS(C)(=O)=O	4963403	ZHAGGSCPZAPHFA-WNJXEPBRSA-N	242.249	-1.944	30	40	BAEB	
C#CCN1CCNC(=O)[C@@H]1CC(=O)OC	58174177	KPGRWUCGSCEPAD-QMMMGPOBSA-N	210.233	-1.017	30	40	BAEB	
N#Cc1ncn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1N	5012544	HQUFDEULYSDZNH-VOQBNFLRSA-N	240.219	-2.052	30	40	BAEB	
O=[N+]([O-])/N=C1\N[C@H]2NC(=S)NN[C@H]2N1	16137405	IINXTIIHDSJIFZ-NHYDCYSISA-N	217.214	-2.639	30	40	BAEB	
N#CCN(CC#N)C(=O)C(=O)N(CC#N)CC#N	4506242	KVAASWDZUXNBKH-UHFFFAOYSA-N	244.214	-1.262	30	40	BAEB	
CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O	5203149	VFPUCPVAZOMVLI-WCTZXXKLSA-N	222.193	-2.808	30	40	BAEB	in-vitro
CC(=O)/N=C(\N)NCCC[C@@H](N)C(=O)O	4155299	IHBIRUKKKZVHQW-ZCFIWIBFSA-N	216.241	-1.371	30	40	BAEB	
NC(=S)N/N=C/[C@@H](O)[C@@H](O)[C@H](O)CO	4018029	WOOLWGHQYCIONW-NHBARTOGSA-N	223.254	-3.120	30	40	BAEB	
C=CCNC(=O)NC(C(N)=O)C(N)=O	29318922	OVOCJYTZLUWBMN-UHFFFAOYSA-N	200.198	-2.189	30	40	BAEB	
N/C(=N\O)c1c(N)[n+]([O-])c2ccccc2[n+]1[O-]	100003316	OXAXXPTUBUZEJA-UHFFFAOYSA-N	235.203	-1.217	30	40	BAEB	
C#CCNC(=O)Cn1cc(C(=O)NC)ccc1=O	48989874	KKKXNMNGZQXHMG-UHFFFAOYSA-N	247.254	-1.043	30	40	BAEB	
N#CCCNC(=O)Cn1ccc(=O)[nH]c1=O	70163022	KBIOMRTXVXGUBA-UHFFFAOYSA-N	222.204	-1.434	30	40	BAEB	
ON=C1c2n[nH]nc2C(=NO)c2n[nH]nc21	18207142	KRTJKVHMWYZRSR-UHFFFAOYSA-N	220.152	-1.311	30	40	BAEB	
O=C1N[C@H]2NN/C(=N/[N+](=O)[O-])N[C@@H]2N1	16137411	OWYMZGBBWJOAEU-NCGGTJAESA-N	201.146	-2.804	30	40	BAEB	
N=C1NNC(=N)C1=NNc1[nH]cnc1C(N)=O	4478076	NNYOWKCDWIUKHF-UHFFFAOYSA-N	235.211	-1.661	30	40	BAEB	
O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	100056793	YPZMPEPLWKRVLD-BIVRFLNRSA-N	210.182	-4.018	30	40	BAEB	
COC(=O)[C@H]1OS(=O)(=O)O[C@H]1C(=O)OC	100387654	YZPCWPMIVKWDOZ-ZXZARUISSA-N	240.189	-1.639	30	40	BAEB	
CC(=O)O/N=C(N)/C(N)=N/OC(C)=O	5291695	MRQBOQYYTQSBBK-UHFFFAOYSA-N	202.170	-1.343	30	40	BAEB	
N#Cc1cn([C@H](CO)C(=O)O)c(=O)nc1O	380511176	NLOASVDTNICKIO-RXMQYKEDSA-N	225.160	-1.561	30	40	BAEB	
CC(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O	17021068	VFPUCPVAZOMVLI-ULAWRXDQSA-N	222.193	-2.808	30	40	BAEB	in-vitro
CC(=O)N[C@H](CCCN=C(N)N)C(N)=O	197375622	ZWAIIHKSWHGLFY-ZCFIWIBFSA-N	215.257	-1.970	30	40	BAEB	
CN1C[C@H](COS(C)(=O)=O)OCC1=O	1903362747	JWKDBLHBVYTUFF-ZCFIWIBFSA-N	223.250	-1.180	30	40	BAEB	
NC1=C(N2CC2)C(=O)C(N)=C(N2CC2)C1=O	43427279	DVQQTSYUTWYAIS-UHFFFAOYSA-N	220.232	-1.890	30	40	BAEB	
CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1OS(C)(=O)=O	4963410	ZHAGGSCPZAPHFA-BNHYGAARSA-N	242.249	-1.944	30	40	BAEB	
C#Cc1c(C#N)ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	34615049	OAMMFSMFVAEFOI-GWOFURMSSA-N	249.226	-1.652	30	40	BAEB	in-vitro
C#CCNC(=O)Cn1ccc(=O)n(C)c1=O	36393054	JZYMETISOCVXTF-UHFFFAOYSA-N	221.216	-1.704	30	40	BAEB	
CC[C@@]1(/C=N\NC(N)=S)NC(O)=NC1=O	17284490	NYXZPUDELGWAPW-MEVQIBDESA-N	229.265	-1.002	30	40	BAEB	
C=CCO[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O	22047931	XJNKZTHFPGIJNS-LJASKYJCSA-N	220.221	-2.011	30	40	BAEB	in-vitro
Nc1ccn([C@H](C=O)C[C@H](C=O)CO)c(=O)n1	17120572	YTJMNKKBNCPWSS-SFYZADRCSA-N	239.231	-1.237	30	40	BAEB	
C=CCNC(=S)NC=C(C(N)=O)C(N)=O	5600913	ZXGQDDPUWHGNRY-UHFFFAOYSA-N	228.277	-1.509	30	40	BAEB	
O=C(O)C/N=C/[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	104154447	HQAQTNTTXZISRV-WMMGVWBTSA-N	237.208	-3.422	30	40	BAEB	
CN1CCO[C@@H](CNCC(=O)NCCC#N)C1	72267943	NFFRQCUWIALFLT-JTQLQIEISA-N	240.307	-1.064	30	40	BAEB	
N#Cc1cn[nH]c1NC(=O)C(=O)NCCCO	12323870	OPRUFSYNWWKIJF-UHFFFAOYSA-N	237.219	-1.282	30	40	BAEB	
CC(/C=N\NC1=NCCN1)=N\NC1=NCCN1	104389784	RLKJLADFFIKRSF-GEMWTQJRSA-N	236.283	-1.554	30	40	BAEB	
CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1OS(C)(=O)=O	4994956	BVUIHWAOAUKFML-MVIOUDGNSA-N	242.249	-1.944	30	40	BAEB	
N#Cc1c(N)ncn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4877533	MXQBBNPWXFSWOC-SZACMFPPSA-N	240.219	-2.052	30	40	BAEB	
N#C[C@@H](C(N)=O)n1cnc(C(N)=O)c1N	4879205	QOCOUDADRPDULL-VKHMYHEASA-N	208.181	-1.886	30	40	BAEB	
CC(=O)N[C@H](C=O)[C@H](O)[C@H](O)[C@H](O)C(=O)O	5412499	MQWZJOSNNICZJE-BWBBJGPYSA-N	235.192	-3.143	30	40	BAEB	
C#CC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)O	2560970	WIHFMPVINVRCJZ-WDSKDSINSA-N	228.204	-1.619	30	40	BAEB	
Cn1c(=O)c2nc(/C=N/O)cnc2n(C)c1=O	100264211	UXXFHDHNOJIHLS-NYYWCZLTSA-N	235.203	-1.165	30	40	BAEB	
CO[C@@H]1OC[C@@H](OS(C)(=O)=O)[C@@H](O)[C@H]1O	4921675	KNXRFNAXZFOFBT-DBRKOABJSA-N	242.249	-1.944	30	40	BAEB	
CNC(=O)c1cn(CCOS(C)(=O)=O)nn1	32629245	BNZDJHGANZYJCM-UHFFFAOYSA-N	248.264	-1.386	30	40	BAEB	
CC(=O)OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C=O	5203147	VFPUCPVAZOMVLI-XUTVFYLZSA-N	222.193	-2.808	30	40	BAEB	in-vitro
CO[C@H]1OC[C@@H](OS(C)(=O)=O)[C@@H](O)[C@@H]1O	4921676	KNXRFNAXZFOFBT-JWXFUTCRSA-N	242.249	-1.944	30	40	BAEB	
N#Cc1cn(C2CC2)c(=O)n(CC(N)=O)c1=O	31455707	ZVHWHKSICYEMGQ-UHFFFAOYSA-N	234.215	-1.298	30	40	BAEB	
CN1C(=O)C(=NNC(N)=S)C(=O)N(C)C1=O	102172156	TXICANJIQHSRHE-UHFFFAOYSA-N	243.248	-1.774	30	40	BAEB	
O=C(NO)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO	5372852	RMRPUORFNOLLGJ-QTBDOELSSA-N	211.170	-4.072	30	40	BAEB	
Cn1cnc2c1c(=O)n(C[C@H]1CO1)c(=O)n2C	164074	QQCOBPCJWMENCH-LURJTMIESA-N	236.231	-1.168	30	40	BAEB	
NC(=S)N/N=C\c1cc(=O)[nH]c(=O)[nH]1	17419681	KGJUZJMIZNFPLS-WAPJZHGLSA-N	213.222	-1.770	30	40	BAEB	
C=CCn1c(=O)c2c([nH]c(=O)n2C)n(C)c1=O	39076911	TYMGLAUIJGKMIG-UHFFFAOYSA-N	236.231	-1.087	30	40	BAEB	
O=C1NC(=O)C(O)(C2=C(O)CCC2=O)C(=O)N1	5464704	UDWZOTOVGWAXMB-UHFFFAOYSA-N	240.171	-1.742	30	40	BAEB	
C=CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	104841432	XJNKZTHFPGIJNS-ANZWQOBJSA-N	220.221	-2.011	30	40	BAEB	
N#Cc1ncn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1N	5012541	HQUFDEULYSDZNH-SZACMFPPSA-N	240.219	-2.052	30	40	BAEB	
NC(=S)N/N=C\[C@@H](O)[C@@H](O)[C@@H](O)CO	6184871	WOOLWGHQYCIONW-WUULPFDGSA-N	223.254	-3.120	30	40	BAEB	
C=C1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	39407977	WMIBCMZGMYGWHB-BWZBUEFSSA-N	226.188	-1.699	30	40	BAEB	in-vitro
NC(=S)N/N=C\[C@H](O)[C@@H](O)[C@@H](O)CO	17311159	WOOLWGHQYCIONW-QZUHHGKDSA-N	223.254	-3.120	30	40	BAEB	
CCC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	5818724	KPGOFLYMMXWXNB-HIORRCEOSA-N	235.236	-2.845	30	40	BAEB	
CC1=NNC(=O)/C1=N\Nc1[nH]cnc1C(N)=O	8572360	GYCVDRMAKALOOL-UHFFFAOYSA-N	235.207	-1.218	30	40	BAEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](C=O)C(=O)N2	104187635	XVSGEOLHLTVVNL-BYPYZUCNSA-N	223.188	-1.681	30	40	BAEB	
C/C(=N/N=C(\C)c1nnn(C)n1)c1nnn(C)n1	16136723	AIWLIBYBUYMMAI-VTBWALSUSA-N	248.254	-1.033	30	40	BAEB	
[N-]=[N+]=N[C@H](C=O)[C@H](O)[C@H](O)[C@H](O)CO	255988669	MUIFUJRYFJTPGL-ARQDHWQXSA-N	205.170	-2.061	30	40	BAEB	
CS(=O)(=O)OCCn1cc(C(N)=O)nn1	32629247	GMMCAVLEKGZHRY-UHFFFAOYSA-N	234.237	-1.647	30	40	BAEB	
CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1OS(C)(=O)=O	4963406	ZHAGGSCPZAPHFA-BDVNFPICSA-N	242.249	-1.944	30	40	BAEB	
CS(=O)(=O)O[C@@]12C[C@@H]1C[C@@H](C(N)=O)N2	255996083	QAVPLVVMWBQATF-VPLCAKHXSA-N	220.250	-1.474	30	40	BAEB	
NC(N)=NC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	5131883	KSNSQOVBNYYHLW-TXICZTDVSA-N	234.212	-3.592	30	40	BAEB	in-vitro
C/C(=N/N=C(N)N)c1cnn(C(=N)N)c1C	17142711	HDHWDPQPZSKQTJ-CPSFFCFKSA-N	222.256	-1.070	30	40	BAEB	
Cc1cn([C@@H]2O[C@H](CO)[C@@H]3O[C@H]32)c(=O)[nH]c1=O	140627233	AXBTVCCVDAUCIY-JVZYCSMKSA-N	240.215	-1.498	30	40	BAEB	
CC(/C=N\NC(=N)N)=N\NC(N)=S	11612776	JAOTZFBCSVQHEE-WVFLHGFDSA-N	201.259	-1.336	30	40	BAEB	
NC(=S)N/N=C/C=N/NC(N)=S	17283899	BZKLDUBXTMDNMW-FACPPWRESA-N	204.284	-1.376	30	40	BAEB	
C#CCNCC(=O)NC1CS(=O)(=O)C1	380201297	CXKRGLYHEDIFDV-UHFFFAOYSA-N	216.262	-1.878	30	40	BAEB	
C#CCOC(=O)[C@@H](N)CCCNC(=N)N	1857620	DJMMUGPAPFFJQC-ZETCQYMHSA-N	212.253	-1.247	30	40	BAEB	
C/C(C/C(C)=N/N=C(N)N)=N/N=C(N)N	60302632	YHHUVSCJFJDUPZ-JBWWEBJPSA-N	212.261	-1.325	30	40	BAEB	
C=CCNCC(=O)NC1CS(=O)(=O)C1	380229103	PYFBTLGYOREIGM-UHFFFAOYSA-N	218.278	-1.325	30	40	BAEB	
O=C[C@@H](CO)O[C@H](C=O)n1ccc(=O)[nH]c1=O	1690987	TVPBPUUXMFAUMG-POYBYMJQSA-N	242.187	-2.190	30	40	BAEB	
O=C1C=CN([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)C(=O)C1	100018900	WIRVQQCUKDPURA-QRYDPKPESA-N	243.215	-2.260	30	40	BAEB	
Nc1ccn([C@H](C=O)O[C@H](C=O)CO)c(=O)n1	16990722	OPPFZVJHCMHEOB-SVRRBLITSA-N	241.203	-1.901	30	40	BAEB	
C#CCN1CCN(Cc2nc(N)nc(N)n2)CC1	89946471	XJTJJZVCRWKTIU-UHFFFAOYSA-N	247.306	-1.213	30	40	BAEB	
Cc1cn([C@@H]2O[C@@H](CO)[C@@H]3O[C@@H]32)c(=O)[nH]c1=O	98065331	AXBTVCCVDAUCIY-BMLSCUAFSA-N	240.215	-1.498	30	40	BAEB	
O=C[C@H](CO)O[C@H](C=O)n1ccc(=O)[nH]c1=O	1690985	TVPBPUUXMFAUMG-HTRCEHHLSA-N	242.187	-2.190	30	40	BAEB	
N#Cc1nc2nnc(C(N)=O)c(N)n2c1C#N	4817927	ZZVHJGVEBDOYRU-UHFFFAOYSA-N	228.175	-1.451	30	40	BAEB	
C=CC[C@@H](N)C(=O)NC1CS(=O)(=O)C1	380215612	JVEODMQZMMNYSL-SSDOTTSWSA-N	218.278	-1.197	30	40	BAEB	
C=CCOC(=O)NCC(=O)N[C@@H](C)C(N)=O	1593997	BQKMDDJVUMNEQN-LURJTMIESA-N	229.236	-1.111	30	40	BAEB	
CC[C@]1(/C=N\NC(N)=S)NC(O)=NC1=O	17284493	NYXZPUDELGWAPW-LVWLXAFTSA-N	229.265	-1.002	30	40	BAEB	
CCO[C@H]1CN(C(=O)ON)N1C(=O)ON	2027968	DGBZQGKJSDTUAI-BYPYZUCNSA-N	220.185	-1.098	30	40	BAEB	
CC(/C=N\NC(=N)N)=N/NC(N)=S	104068832	JAOTZFBCSVQHEE-ASSCROQFSA-N	201.259	-1.336	30	40	BAEB	
CN1CCN(N/C(=N/O)c2nonc2N)CC1	3129357	BEDFRCZLPJFAHQ-UHFFFAOYSA-N	241.255	-1.460	30	40	BAEB	
C/C(=N\N=C(N)N)c1cnn(C(=N)N)c1C	6520568	HDHWDPQPZSKQTJ-LNKIKWGQSA-N	222.256	-1.070	30	40	BAEB	
CS(=O)(=O)O[C@@H]1[C@@H](O)OC[C@H](O)[C@H]1O	5671312	CMONKDQDDUQRPH-FSIIMWSLSA-N	228.222	-2.598	30	40	BAEB	
CC(=O)N[C@H]([C@H](O)[C@H](O)CO)[C@@H](O)C=O	83260757	COOPVYPQMRXUHU-FKSUSPILSA-N	221.209	-3.235	30	40	BAEB	
C[S@@](=O)CC(=N/N)/C(C[S@](C)=O)=N/N	6483062	LJDFMJZTDGFTHJ-SISBHWCFSA-N	238.338	-1.627	30	40	BAEB	
NC(=S)N/N=C\c1c[nH]c(=O)[nH]c1=O	35974093	SAJSMDMJVNZIJR-MBXJOHMKSA-N	213.222	-1.770	30	40	BAEB	
N#Cc1c(N)nc2c(c1N)C(=O)NC(=O)C2	20219203	JFEOUHSPFANUDO-UHFFFAOYSA-N	217.188	-1.070	30	40	BAEB	
O=C1NC(=O)C(=C2C(=O)COC2=O)C(=O)N1	1589553	GWMKPMNCTOIDCN-UHFFFAOYSA-N	224.128	-2.225	30	40	BAEB	
O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COCC(=O)O	150007499	NTWYFDIGHVYICN-LRSZDJBLSA-N	238.192	-3.270	30	40	BAEB	
CC1=NN(C(=N)N)[C@@](C)(NN=C(N)N)C1	35185405	IYRCDCAWMPIXLT-SSDOTTSWSA-N	212.261	-1.544	30	40	BAEB	
C[C@]1(CNC(=O)C(=O)NC[C@@]2(C)CO2)CO1	4726514	CWRXJWIBHYAQNP-UWVGGRQHSA-N	228.248	-1.203	30	40	BAEB	
C/C(=N\NC(N)=S)c1c[nH]c(=O)[nH]c1=O	56635548	HNXKKKMGPWOBHI-QDEBKDIKSA-N	227.249	-1.380	30	40	BAEB	
C/C(C/C(C)=N/N=C(N)N)=N\N=C(N)N	8397488	YHHUVSCJFJDUPZ-QGVJZHQLSA-N	212.261	-1.325	30	40	BAEB	
C[C@@]1(/C=N/NC(N)=S)NC(=O)NC1=O	1595905	MZQXOPQVZRVHAD-YYHMDIAISA-N	215.238	-1.597	30	40	BAEB	
CC(=O)O[C@@H]([C@H](O)C=O)[C@H](O)[C@H](O)CO	5203070	IWTPJRZXDSQEDN-XUTVFYLZSA-N	222.193	-2.808	30	40	BAEB	
CC(/C=N/NC1=NCCN1)=N\NC1=NCCN1	17324570	RLKJLADFFIKRSF-MKFXEVHTSA-N	236.283	-1.554	30	40	BAEB	
Cn1nnnc1SCC(=O)NCC#N	30836220	IMNHVXMRWWAVRE-UHFFFAOYSA-N	212.238	-1.058	30	40	BAEB	
[N-]=[N+]=NC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O	100168148	HEYJIJWKSGKYTQ-DPYQTVNSSA-N	205.170	-2.061	30	40	BAEB	in-vitro
CN1C[C@H]([N+](=O)[O-])C(=O)[C@@H]([N+](=O)[O-])C1	1576301	ATSRWOYHPMUTDA-WHFBIAKZSA-N	203.154	-1.209	30	40	BAEB	
CN1C(=O)N(C)[C@@H](O)[C@](C)([N+](=O)[O-])C1=O	4722249	MJNNTSDEJJTOIW-FFWSUHOLSA-N	217.181	-1.136	30	40	BAEB	
N#CCC(=O)NCCNC(=O)c1nonc1N	5007936	APSPFUDONZYDQI-UHFFFAOYSA-N	238.207	-1.589	30	40	BAEB	
C=CC[C@H](N)C(=O)NC1CS(=O)(=O)C1	380215616	JVEODMQZMMNYSL-ZETCQYMHSA-N	218.278	-1.197	30	40	BAEB	
C=CCN1C[C@@H](O)[C@H](NC(=O)COC)C1	257200619	AECFMQVMLHXQGS-RKDXNWHRSA-N	214.265	-1.020	30	40	BAEB	
CC(=O)O[C@H]([C@H](O)C=O)[C@H](O)[C@H](O)CO	5203071	IWTPJRZXDSQEDN-WCTZXXKLSA-N	222.193	-2.808	30	40	BAEB	
C[C@@H](N)C(=O)N[C@H](CO)[C@H](O)[C@H](N)C=O	31949768	KBSVAZCLQHOLKP-DBRKOABJSA-N	219.241	-3.302	30	40	BAEB	in-vitro
O=C1N[C@]2(O)C[C@H]([C@H]3CO[C@@H]2O3)[C@H]1[N+](=O)[O-]	100019988	WXPGMTQUBGOTCO-PFKQQIGUSA-N	230.176	-1.789	30	40	BAEB	
NC(=S)NN=C1C(=O)NC(=O)NC1=O	1695838	PJLFKLCBVAVTJK-UHFFFAOYSA-N	215.194	-2.458	30	40	BAEB	
C#CCNC(=O)N1CCN(S(C)(=O)=O)CC1	48314864	RXBJTIOKXSJBQJ-UHFFFAOYSA-N	245.304	-1.094	30	40	BAEB	
C#CCN1CCNC(=O)[C@H]1CC(=O)OC	58174175	KPGRWUCGSCEPAD-MRVPVSSYSA-N	210.233	-1.017	30	40	BAEB	
NC(=O)c1nc[nH]c1N/N=C1\C(N)=NN=C1O	4478078	DLQPYUKCTZBXAD-UHFFFAOYSA-N	236.195	-1.481	30	40	BAEB	
C/N=C(\N)N/N=C(C)/C=N\NC(=N)NC	17324786	WUHOZURWGSBXMV-JBWWEBJPSA-N	212.261	-1.374	30	40	BAEB	
C#CCn1c(C=O)nc2c1c(=O)n(C)c(=O)n2C	13207747	HILVLAVSCIFIHX-UHFFFAOYSA-N	246.226	-1.121	30	40	BAEB	
O=S(=O)(O)[C@@H]1C[S@@+](=O)(O)C[C@H]1O	409416098	MWPPECPBYJGAFG-QWWZWVQMSA-O	217.244	-1.410	30	40	BAEB	
O=C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O	3606137	PPQRONHOSHZGFQ-WDCZJNDASA-N	230.109	-2.623	30	40	BAEB	endogenous,in-man