smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC1(C)[C@H](C(=O)O)N2C(=O)[C@H](Cl)[C@H]2S1(=O)=O	26166339	FDCNRFPOQKKBGS-RVJQKOHUSA-N	267.690	-0.578	50	1	CBGF	
CN1C(=O)C(C(=O)NNc2ccccc2)C(=O)N(C)C1=O	1772574538	VAFKBZGMXKJBGN-UHFFFAOYSA-N	290.279	-0.204	50	1	CBGF	
CC=CC(C=O)=CC=C[C@H](O)[C@H](O)[C@H]1O[C@H]1CO	2356451181	VAEGPTFYQCVMTP-CYDGBPFRSA-N	254.282	-0.275	50	1	CBGF	
O=CN(C=O)Cc1ccc2sc(B(O)O)cc2c1	170095921	GVTZPLCQJFQOTQ-UHFFFAOYSA-N	263.083	-0.304	50	1	CBGF	in-vitro
CN(C)CCSSCCNC(=O)[C@@H]1CNC(=O)N1	618009865	LTYVUDPFNALXLY-QMMMGPOBSA-N	292.430	-0.273	50	1	CBGF	
COc1ccc(-c2nnc(SCC(=O)NN)n2N)cc1	137814420	GTUXPJDBERNPOA-UHFFFAOYSA-N	294.340	-0.251	50	1	CBGF	
CCCCC(=O)O[C@H]1C(C=O)=C[C@H](O)[C@H](O)[C@H]1O	14726711	NSBYSHKEWUPBPX-IXLVHKGHSA-N	258.270	-0.690	50	1	CBGF	
O=C(O)[C@H]1[C@@H]2C(=O)O[C@@H]3[C@@H](Br)[C@@H]1O[C@@H]32	254095565	BQMKEGIYBFPWOU-ADOSBGCESA-N	263.043	-0.227	50	3	CBGF	
CC(C)(O)[C@@H]1[C@H]2OO[C@H]1[C@]1(O)C[C@@H]3O[C@]34C(=O)O[C@@H]2[C@]41C	2356304464	KDPJTFQJISQMQR-FQRZRYNHSA-N	298.291	-0.710	50	1	CBGF	
CN1C(=O)[C@@]23CCCN2C(=O)[C@]1(CO)SS3	95594514	KZPTVUZXCYSPEZ-IUCAKERBSA-N	260.340	-0.139	50	1	CBGF	
O=C1C[C@H]2O[C@H](CI)[C@H](O)[C@H]2O1	1772615456	CZOPNPBGJUPGBD-SOWDYBQPSA-N	284.049	-0.135	50	1	CBGF	
CN(C)C(=O)c1ncn2c(=O)n(CCCl)nnc12	5115271	OMUDWEBSOQBFST-UHFFFAOYSA-N	270.680	-0.773	50	1	CBGF	
NNC(=O)c1cn(COCCO)c2ccc(F)cc2c1=O	43070327	ZONXGHLHZAMGMO-UHFFFAOYSA-N	295.270	-0.290	50	1	CBGF	
[C-]#[N+]C[C@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1O	55775644	GBWQKYUVGHOFTL-HLTSFMKQSA-N	251.242	-0.587	50	1	CBGF	
[C-]#[N+][C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1	59883635	BCXGVHRDMLVEHQ-WNWFYDSVSA-N	295.291	-0.579	50	3	CBGF	
Cn1c(=O)c(C(=O)CCl)c(N)n(CC2CC2)c1=O	8830531	SUGNLQJJGCPBLH-UHFFFAOYSA-N	271.704	-0.039	50	3	CBGF	
COc1ccccc1Nc1nc(N)nc(C(=O)NN)n1	653728736	ZYIRYVNOWSTREY-UHFFFAOYSA-N	275.272	-0.191	50	1	CBGF	
O=c1[nH]cnc2c([C@@H]3O[C@H](CCl)[C@@H](O)[C@H]3O)c[nH]c12	29348046	BCDOPWSDJVFONF-KBHCAIDQSA-N	285.687	-0.348	50	1	CBGF	
N=C(N)NCCC[C@H](NC(=O)c1ccccc1)B(O)O	1772571562	VIPWDNZGGXPWPZ-JTQLQIEISA-N	278.121	-0.940	50	1	CBGF	
CC(C)C[C@H](NC(=O)Cn1ccccc1=O)B(O)O	170186890	AFOBTMFIYUMYJR-JTQLQIEISA-N	266.106	-0.609	50	1	CBGF	
CCOC(=O)[C@H]1OO[C@H](C(=O)OCC)[C@@H]2OO[C@H]12	238785116	BGGIYCDURCYNQZ-YWIQKCBGSA-N	262.214	-0.489	50	1	CBGF	
O=C1C=CC=C/C1=C\NNC(=O)[C@H]1CCCNC1=O	13120183	ZFQIPCKMCKAFPQ-DDXVTDLHSA-N	261.281	-0.288	50	3	CBGF	
CO/N=C(\C#N)C(=O)NC(=O)NNC(=O)c1ccccc1	103180317	KEPXUGZYURTZLX-RQZCQDPDSA-N	289.251	-0.317	50	1	CBGF	
O=c1[nH]c(=O)n([C@H]2C[C@H](Cl)[C@@H](CO)O2)cc1F	49089552	YKKVPSFAYOWKCX-UBKIQSJTSA-N	264.640	-0.437	50	1	CBGF	
CN1C(=O)[C@]23CCCN2C(=O)[C@]1(CO)SS3	101656744	KZPTVUZXCYSPEZ-BDAKNGLRSA-N	260.340	-0.139	50	1	CBGF	
O=C(Cn1cnc([N+](=O)[O-])n1)N/N=C/[c-]1ccccc1=O	169688181	HVWOAOZBFNHYKM-WLRTZDKTSA-N	289.231	-0.584	50	1	CBGF	
[C-]#[N+]C[C@H]1O[C@@H](n2ccc(O)nc2=O)C[C@H]1N[N+]#N	377805970	KBDPHGUSHFMXQB-ZXFLCMHBSA-O	263.237	-0.118	50	1	CBGF	
Bc1cc(SOO)cc2cc(S(=O)(=O)O)cc(B)c12	2356704889	MCUXAIUUDWEMGY-UHFFFAOYSA-N	295.943	-0.900	50	1	CBGF	
[C-]#[N+]C[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1O	55775645	GBWQKYUVGHOFTL-IWSPIJDZSA-N	251.242	-0.587	50	1	CBGF	
O=C(NCCNCCO)N/N=C/c1ccccc1	1635055	HGKKMVGRBXVBAQ-XNTDXEJSSA-N	250.302	-0.098	50	1	CBGF	
NNC(=O)[C@H]1C(=O)c2cccc3c2N(CCC3)C1=O	957743224	KVYQBCHROSKAGX-SECBINFHSA-N	259.265	-0.232	50	1	CBGF	
Nc1ncnc2[nH]c(CCNC(=O)CBr)nc12	586970571	CQJMLUMXKRLMQQ-UHFFFAOYSA-N	299.132	-0.011	50	1	CBGF	
NNC(=O)c1ccc2nc([C@H](N)C3COC3)[nH]c2c1	587255931	VLPMNFCPINAVTQ-SNVBAGLBSA-N	261.285	-0.187	50	1	CBGF	
N[C@@](CCCCB(O)O)(CCN1CCCC1)C(=O)O	203706647	YRMBZGSOBXTTAQ-LBPRGKRZSA-N	272.154	-0.103	50	1	CBGF	
NNC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1	102836136	CZPKRNKXNIHHII-UHFFFAOYSA-N	255.255	-0.805	50	1	CBGF	
N[C@@](CCCCB(O)O)(CCN1CCOCC1)C(=O)O	170185185	AKBTWBIHMGPAGC-LBPRGKRZSA-N	288.153	-0.866	50	1	CBGF	
CN1C[C@@H]2C[C@@](N)(C(=O)O)[C@@H](CCCB(O)O)[C@@H]2C1	1911574919	LYMIUTLVAAOMIF-WYFGTUCQSA-N	270.138	-0.781	50	1	CBGF	
CCCC(=O)NCC(=O)N[C@@H](CC(C)C)B(O)O	1857652068	TWMICFAHDJVJFW-VIFPVBQESA-N	258.127	-0.554	50	1	CBGF	
Nc1ccn([C@@H]2O[C@@](CO)(CCl)[C@@H](O)[C@@H]2F)c(=O)n1	299855048	AWSRKKBIPSQHOJ-QHOPCYEYSA-N	293.682	-0.977	50	1	CBGF	
NNC(=O)[C@@H]1CCC(=O)N1S(=O)(=O)c1ccccc1	5811319	TWTGJAXHMXRHLZ-VIFPVBQESA-N	283.309	-0.644	50	1	CBGF	
CC1(C)OO[C@@]23O[C@H]1[C@H](O)C2=CC(=O)[C@]1(C)O[C@H]31	2356752833	VRVCIBRMPZDPKI-VCHBTMOCSA-N	254.238	-0.151	50	1	CBGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(C=O)=CCC[C@](C)(O)[C@@H]2O	2356627337	FQNVBGUMWBYLOU-OKWIKPQFSA-N	296.319	-0.134	50	1	CBGF	
NNC(=O)c1ccc2nc([C@@]3(N)CCOC3)[nH]c2c1	587248490	RCQVNDNDWYQOFO-GFCCVEGCSA-N	261.285	-0.259	50	1	CBGF	
O=C1CC[C@@H](C(=O)N/N=C/c2ccc(CO)o2)N1	1911577671	UBLILYUTYXWKDL-NRIUJFNNSA-N	251.242	-0.499	50	1	CBGF	
[C-]#[N+]C[C@H]1O[C@H](n2ccc(O)nc2=O)C[C@H]1N[N+]#N	377805969	KBDPHGUSHFMXQB-BHNWBGBOSA-O	263.237	-0.118	50	1	CBGF	
COC1=CC=C/C(=C\NNC(=O)c2ccc(=O)[nH]n2)C1=O	13126237	RXARMWZOLKMNIV-BQYQJAHWSA-N	288.263	-0.443	50	3	CBGF	
N#C/C=C\[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	40556615	BBONLTQLNQESQH-UDVASBHUSA-N	288.267	-0.893	50	1	CBGF	
CC[N+]1(CC(=O)c2ccc(F)c(B(O)O)c2)CNC1	957558473	VQQROWAQIBQFIP-UHFFFAOYSA-N	267.089	-0.957	50	1	CBGF	
O=C(O)[C@H]1[C@H]2C(=O)O[C@@H]3[C@H]2O[C@H]1[C@H]3Br	1693296	BQMKEGIYBFPWOU-LAUUNTNVSA-N	263.043	-0.227	50	1	CBGF	
CCc1nc(C(N)=O)c2nnn(CCCl)c(=O)n12	27188459	SUOPRBPCOYLDNC-UHFFFAOYSA-N	270.680	-0.814	50	1	CBGF	
O=C(CNC1CCCCC1)N1CCC[C@H]1B(O)O	170068398	LHBJCBLEWINWEE-NSHDSACASA-N	254.139	-0.088	50	1	CBGF	
CC(=O)NNC(=O)Cn1c(=O)c(C)nc2ccccc21	653723253	HFFHNKKHTJQVEI-UHFFFAOYSA-N	274.280	-0.128	50	1	CBGF	
CC(=O)N[C@H](C(=O)N1CCC[C@H]1B(O)O)C(C)C	170102099	MSUFTSQCNKNUBM-UWVGGRQHSA-N	256.111	-0.850	50	1	CBGF	
NNC(=O)CSc1nc2ccccc2c(=O)n1N	1861410	OFSPFMXXNYIXNG-UHFFFAOYSA-N	265.298	-0.808	50	1	CBGF	
C[C@@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@H]1B(O)O	170184759	DRBWRJPFNOBNIO-KOLCDFICSA-N	291.116	-0.797	50	1	CBGF	in-vitro
O=C1C=CC=C/C1=C\NNC(=O)[C@@H]1CCCNC1=O	13120184	ZFQIPCKMCKAFPQ-AAXQSMANSA-N	261.281	-0.288	50	3	CBGF	
N#C[BH2-][n+]1ccc(C(=O)NNCc2ccccc2)cc1	221565108	HMPJPHYLWCXSQW-UHFFFAOYSA-N	266.113	-0.178	50	1	CBGF	
CCN(CCO)CC[C@](N)(CCCCB(O)O)C(=O)O	170183256	FPYITPAXHJSSOY-GFCCVEGCSA-N	290.169	-0.884	50	1	CBGF	
CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccn1)B(O)O	195106910	JNZLBIIOEXVTGD-RYUDHWBXSA-N	279.149	-0.506	50	1	CBGF	
CN(CC(=O)O)NC(=O)C[C@@H](N)[C@H]1CC[C@@H](N(C)C)C1	26837713	AYDSSVUSKPBPAB-HBNTYKKESA-N	286.376	-0.518	50	1	CBGF	
C[S@@](=O)C1=CC(=O)C=C([S@](C)=O)C1=NNC(N)=O	14963263	YAVOTDRFBZKABB-HDICACEKSA-N	289.338	-0.882	50	1	CBGF	
CC(C)N1C[C@H](O)C2=CC(=NNC(N)=O)C(=O)C=C21	1857580427	XZKVIDLLLOUTSS-NSHDSACASA-N	264.285	-0.511	50	1	CBGF	
CCC(O)(CC)C(=O)NNC1=c2ccccc2=NC1=O	103993638	YTIMEAXLAHTEKT-UHFFFAOYSA-N	275.308	-0.874	50	3	CBGF	
N#CC1=C2CCCN2[C@](O)(N2CCOCC2)[C@H]1N	103210943	DZNVGWGOMFZDSN-NWDGAFQWSA-N	250.302	-0.821	50	1	CBGF	
NCCCCN(CCCN)Cc1ccc(B(O)O)cc1	195914157	NLXAUEJFSIAUPT-UHFFFAOYSA-N	279.193	-0.744	50	1	CBGF	
Nc1ncnc2c([C@H]3O[C@H](CCl)[C@@H](O)[C@H]3O)n[nH]c12	5117711	YTYTYXVZBHJYMY-DUARNOQKSA-N	285.691	-0.664	50	1	CBGF	
CC1(C)C[C@H](O)[C@H](O)[C@]23C(=O)O[C@H](O)[C@H]2C(C=O)=CC[C@@H]13	5537466	FCQQCKZJCMQQPN-DKCZEEBHSA-N	296.319	-0.239	50	1	CBGF	
Cc1cn([C@H]2C[C@H](O)[C@@H](CCl)O2)c(=O)[nH]c1=O	34579629	OHPBSBJSJURNHP-XLPZGREQSA-N	260.677	-0.268	50	1	CBGF	
O=C(NCCNCCO)N/N=C/c1ccc([N+](=O)[O-])cc1	1642150	AZXVYRDWKXSUMC-OQLLNIDSSA-N	295.299	-0.190	50	1	CBGF	
Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)NN)cc1	27210552	VRXNXAZRBBPUIR-JTQLQIEISA-N	297.336	-0.335	50	1	CBGF	
CN(CC(=O)O)NC(=O)C[C@H](N)[C@H]1CCC[C@H](N)C1	253782669	PPOUNAVZNBKOTE-GUBZILKMSA-N	272.349	-0.731	50	1	CBGF	
CC1(C)OO[C@@]23O[C@H]1[C@H](O)C2=CC(=O)[C@@]1(C)O[C@@H]13	2356752831	VRVCIBRMPZDPKI-GXZLGDFZSA-N	254.238	-0.151	50	1	CBGF	
CN(CC(=O)O)NC(=O)C[C@@H](N)[C@@H]1CCC[C@@H](N)C1	26841051	PPOUNAVZNBKOTE-OPRDCNLKSA-N	272.349	-0.731	50	1	CBGF	
O=C(NCCNCCO)N/N=C/c1cccc([N+](=O)[O-])c1	1635057	DCWLAUJJEKQIOH-OQLLNIDSSA-N	295.299	-0.190	50	1	CBGF	
O=c1[nH]cnc2c([C@@H]3O[C@@H](CCl)[C@@H](O)[C@H]3O)c[nH]c12	29348053	BCDOPWSDJVFONF-MPSSQSJQSA-N	285.687	-0.348	50	1	CBGF	
CC1(C)OO[C@@]23O[C@H]1[C@H](O)C2=CC(=O)[C@]1(C)O[C@@H]31	2356752832	VRVCIBRMPZDPKI-TWXYISROSA-N	254.238	-0.151	50	1	CBGF	
C[C@@H](O)[C@H](NC(=O)N(CCCl)N=O)C(N)=O	27889636	UAYUQUNVTCKULR-UHNVWZDZSA-N	252.658	-0.847	50	1	CBGF	
Cn1c(SCC(=O)NN)nnc1-c1ccncc1	2568954	PEGBOFZIPSEBCR-UHFFFAOYSA-N	264.314	-0.041	50	1	CBGF	
COc1ccc(C2=NO[C@H](C(=O)NNC=O)C2)cc1	13491369	RWDKQXMRGHZHII-NSHDSACASA-N	263.253	-0.035	50	1	CBGF	
O=C1O[C@@H]2[C@H]3O[C@@H]([C@H]2Br)[C@H](C(=O)O)[C@@H]13	16892523	BQMKEGIYBFPWOU-SHFUYGGZSA-N	263.043	-0.227	50	1	CBGF	
O=C1O[C@H]2[C@@H]3O[C@H]([C@@H](C(=O)O)[C@H]13)[C@H]2Br	105001583	BQMKEGIYBFPWOU-NCGNNJKGSA-N	263.043	-0.227	50	3	CBGF	
CCNC(=S)NNC(=O)CN1N=C(C)CCC1=O	103221532	GWQPIWUDLCQZAL-UHFFFAOYSA-N	271.346	-0.500	50	1	CBGF	
Nc1cc(B(O)O)ccc1/N=N/c1cccc(B(O)O)c1	170057387	OXQYOLWXPCHFLM-WUKNDPDISA-N	284.877	-0.956	50	1	CBGF	
O=C(CCl)N[C@H]1CON(C(=O)CCl)C1=O	27876904	LSKZTQXSBOZWMA-BYPYZUCNSA-N	255.057	-0.751	50	1	CBGF	
CC(=O)N[C@@H](Cn1cc(-c2ccccc2)nn1)B(O)O	473133099	XHSHHSWTRXLMIH-LBPRGKRZSA-N	274.089	-0.538	50	1	CBGF	
COc1cc(C=NNC(=O)Cc2nn[nH]n2)ccc1O	2356812167	BIEWOYDMTQLGPS-UHFFFAOYSA-N	276.256	-0.393	50	1	CBGF	
CC=CC(C=O)=CC=C[C@H](O)[C@H](O)[C@H]1O[C@@H]1CO	2356451183	VAEGPTFYQCVMTP-RNJOBUHISA-N	254.282	-0.275	50	1	CBGF	
C[C@@H](NNC(=O)c1cc[n+]([BH2-]C#N)cc1)C(F)(F)F	221567646	CODFHGSODQSVBB-SSDOTTSWSA-N	272.039	-0.428	50	1	CBGF	
CCCCC(=O)O[C@@H]1C(C=O)=C[C@H](O)[C@H](O)[C@H]1O	14726713	NSBYSHKEWUPBPX-OHBODLIOSA-N	258.270	-0.690	50	1	CBGF	
CC(C)(O)[C@@H]1O[C@@H]1C1=CC(=O)[C@](C)(O)[C@@H](Cl)[C@@H]1O	2356728248	DKNILNCXVTXKNO-GPTQDWHKSA-N	276.716	-0.247	50	1	CBGF	
C=C1O[C@@H]2C=C(C(=O)OC)[C@H](Cl)[C@@H](O)[C@H]2OC1=O	139931026	VKRZBNIAQCJAJF-XAVMHZPKSA-N	274.656	-0.108	50	1	CBGF	
O=C(CN1CCOCC1)N/N=C\c1ccc([N+](=O)[O-])o1	31484249	VMDOZZHWILGPKU-GHXNOFRVSA-N	282.256	-0.030	50	1	CBGF	
CN(C)C(=O)Cc1nc2ccc(C(=O)NN)cc2[nH]1	587196679	ASOCPOYNQHAEMX-UHFFFAOYSA-N	261.285	-0.203	50	1	CBGF	
Cc1cn([C@H]2C[C@H](SC#N)[C@@H](CO)O2)c(=O)[nH]c1=O	6521317	XOIJFPHQOPQRER-HRDYMLBCSA-N	283.309	-0.292	50	1	CBGF	
N[C@]1(C(=O)O)CC2(CNC2)C[C@H]1CCCB(O)O	1911580880	NVZVPVLKMMZALE-LDYMZIIASA-N	256.111	-0.979	50	1	CBGF	
C[C@@H]1O[C@@H](O)[C@@H](I)[C@@H](O)[C@@H]1O	29307767	MUPURZLMTOXIFL-HGVZOGFYSA-N	274.054	-0.751	50	1	CBGF	
COC(=O)CSSC[C@H](NC(=O)C(=O)O)C(=O)O	84670274	RTVHNFMWGCDIAM-BYPYZUCNSA-N	297.310	-0.805	50	1	CBGF	
OB(O)c1cc2cc(CN3CCNCC3)ccc2s1	170095933	AKBSFHBVPHVWIW-UHFFFAOYSA-N	276.170	-0.014	50	1	CBGF	
N[C@@](CCCCB(O)O)(C(=O)O)C1CCNCC1	170188838	FCXWVVAHJVUIQP-LLVKDONJSA-N	258.127	-0.589	50	1	CBGF	
C[C@@H]1O[C@@H](O)[C@H](I)[C@@H](O)[C@@H]1O	29307779	MUPURZLMTOXIFL-YDMGZANHSA-N	274.054	-0.751	50	1	CBGF	
N#C/C=C/[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	35856510	BBONLTQLNQESQH-PVCWFOJLSA-N	288.267	-0.893	50	1	CBGF	
COC1=C/C(=C/NNC(N)=O)C=C([N+](=O)[O-])C1=O	15962464	PJLZJVCAJSYTIF-SNAWJCMRSA-N	254.202	-0.683	50	3	CBGF	
O=C1NC(=O)C(/C=N/NC(=O)c2ccccc2)C(=O)N1	103237736	XPRISOABFVJHKK-AWNIVKPZSA-N	274.236	-0.616	50	1	CBGF	
CN(CC(=O)O)NC(=O)C[C@H](N)[C@H]1CCC[C@@H](N)C1	253782661	PPOUNAVZNBKOTE-AEJSXWLSSA-N	272.349	-0.731	50	1	CBGF	
C/C=C/C(C=O)=C\C=C\[C@@H](O)[C@@H](O)[C@@H]1O[C@H]1CO	40893800	VAEGPTFYQCVMTP-UFPQRBJESA-N	254.282	-0.275	50	1	CBGF	
CC(C)CN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1	200585706	ZLYYDBMCIDDQAZ-JQWIXIFHSA-N	272.154	-0.391	50	1	CBGF	
Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)NN)cc1	27210548	VRXNXAZRBBPUIR-SNVBAGLBSA-N	297.336	-0.335	50	1	CBGF	
CN(C)S(=O)(=O)CCNC(=O)[C@H](CCCl)N=O	29212018	AZJMYSNVKQNPBA-ZETCQYMHSA-N	285.753	-0.242	50	1	CBGF	
CCCCC(=O)O[C@H]1C(C=O)=C[C@@H](O)[C@@H](O)[C@@H]1O	72266781	NSBYSHKEWUPBPX-YJQGPUDQSA-N	258.270	-0.690	50	1	CBGF	in-man
CSCC[C@H]1NC(=O)/C(=C(\C)NNC(N)=O)C1=O	104031246	OBQWRVXICJJTTE-LUFONEFESA-N	272.330	-0.746	50	3	CBGF	
N=c1[nH]cc2nc(CCNC(=O)CBr)nc-2[nH]1	586971829	ZOYCAYVSCWBLHX-UHFFFAOYSA-N	299.132	-0.229	50	1	CBGF	
O=C(NCc1ccccn1)C(=O)NN/C=C1\C=CC=CC1=O	13130749	KIOZOUPVKGEJOI-PKNBQFBNSA-N	298.302	-0.102	50	3	CBGF	
CO[C@H]1C[C@H]2[C@H](O)[C@@H](Cl)[C@@]3(O)CO[C@@H](O1)[C@@H]23	13891376	LEJFNTAYIXQPJP-YDZOCOAGSA-N	250.678	-0.319	50	1	CBGF	
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)CCl	98209474	ZTVXVQKLPAOIJF-QMMMGPOBSA-N	251.710	-0.320	50	1	CBGF	in-vitro
NCCCC(=O)NNc1ccc(S(N)(=O)=O)cc1	28572773	CAEKKPDDLMINRA-UHFFFAOYSA-N	272.330	-0.484	50	1	CBGF	
C[C@H]1C(=O)NN=C1C(=O)NN/C=C1\C=CC(=O)C=C1O	104011300	KJMZTDTWZUTMEJ-LUFONEFESA-N	276.252	-0.806	50	3	CBGF	
CCCCC(=O)O[C@H]1C(C=O)=C[C@H](O)[C@H](O)[C@@H]1O	14726707	NSBYSHKEWUPBPX-VGDYDELISA-N	258.270	-0.690	50	1	CBGF	
N#CC1=C2CCCN2[C@@](O)(N2CCOCC2)[C@@H]1/N=C/N	103174485	ICVGOGCAMVYASZ-OLZOCXBDSA-N	277.328	-0.793	50	1	CBGF	
CC(=O)N[C@@H](Cc1cccc(C(=O)O)c1O)B(O)O	169748495	MSRKDROGGGBNIX-VIFPVBQESA-N	267.046	-0.850	50	1	CBGF	in-vivo
C[C@]1(/C=C\C#N)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O	3931713	JYGFUXUBGZBBAC-BJTZKDDDSA-N	270.266	-0.735	50	1	CBGF	investigational
C[C@H](O)[C@H](NC(=O)N(CCCl)N=O)C(N)=O	27889643	UAYUQUNVTCKULR-WHFBIAKZSA-N	252.658	-0.847	50	1	CBGF	
N[C@@H]1C[C@@H]2C[C@@](N)(C(=O)O)[C@@H](CCCB(O)O)[C@@H]2C1	1911573446	BCVTWMGZKKUFNG-OMHSBUABSA-N	270.138	-0.605	50	1	CBGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(C=O)=CCC[C@@](C)(O)[C@@H]2O	2356627338	FQNVBGUMWBYLOU-WPLOAARJSA-N	296.319	-0.134	50	1	CBGF	
O=c1[nH]cnc2c([C@H]3O[C@@H](CCl)[C@@H](O)[C@@H]3O)c[nH]c12	34802521	BCDOPWSDJVFONF-VCDKAQMESA-N	285.687	-0.348	50	1	CBGF	
CC1=NC(=O)NC(=O)/C1=C\NNC(=O)[C@@H](N)CC(C)C	15952511	DTJLVEFWNUHHGP-RDOCRHDPSA-N	281.316	-0.425	50	3	CBGF	
CO[C@@H]1C[C@H]2[C@H](O)[C@H](Cl)[C@@]3(O)CO[C@@H](O1)[C@@H]23	238756926	LEJFNTAYIXQPJP-RZQQICFFSA-N	250.678	-0.319	50	1	CBGF	
NNC(=O)C(=O)n1ncc2ccc(Cl)cc2c1=O	587651689	CIBVMUKPACCTES-UHFFFAOYSA-N	266.644	-0.320	50	1	CBGF	
CC1(C)[C@H](C(=O)O)N2C(=O)[C@H](C/C=C/C#N)[C@@H]2S1(=O)=O	36079875	HXCNDHVLZREMRV-XFUCVFLYSA-N	298.320	-0.099	50	1	CBGF	
COCCNC(=O)N/N=C\c1ccc2c(c1)no[n+]2[O-]	103289880	CPRKKGXBZGGENP-QPEQYQDCSA-N	279.256	-0.259	50	1	CBGF	
COC(=O)/C(C#N)=C1\NN=NN1CCCN1CCOCC1	17191740	IDIPUMHPIBAEKR-ZHACJKMWSA-N	294.315	-0.196	50	1	CBGF	
CCCc1nc(C(N)=O)c2nnn(CCCl)c(=O)n12	27187420	KPZNLXONVJUBFG-UHFFFAOYSA-N	284.707	-0.424	50	1	CBGF	
C=C1[C@H]2O[C@@H](O)[C@@H]3[C@](CCl)(O2)[C@@H](OC(C)=O)C[C@]13O	64526785	ZTKRNEHDDSFTES-ANNWIZPPSA-N	290.699	-0.092	50	1	CBGF	
C[C@H]1NON=C1C(=O)N/N=C/C1=CC(=O)C(=O)C=C1	169689801	LTPDNGSHUVLMJX-HDDZKMFUSA-N	262.225	-0.998	50	1	CBGF	
NNC(=O)CC(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	299825419	MDDMSIGYAFCMTN-UHFFFAOYSA-N	283.200	-0.179	50	1	CBGF	
C/C=C/C(C=O)=C/C=C/[C@H](O)[C@H](O)[C@@H]1O[C@@H]1CO	15199321	VAEGPTFYQCVMTP-DCAOZVOOSA-N	254.282	-0.275	50	1	CBGF	
COC1=C/C(=C/NNC(=O)C2=NNC(=O)[C@H]2C)C=CC1=O	100509603	AVZJBYJIMDHFTB-DGUDBNDOSA-N	290.279	-0.718	50	3	CBGF	
[C-]#[N+][C@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO	169373193	NQXZOJJOKDQOHV-YIZRAAEISA-N	251.242	-0.587	50	1	CBGF	
COc1cccc(OC)c1C(=O)NCC(=O)NN	39151971	CNEKEGCBFMSVFN-UHFFFAOYSA-N	253.258	-0.577	50	1	CBGF	
CC(=O)OCC1=C(C(=O)O)N2C(=O)/C(=C/C=O)[C@H]2SC1	13740791	FJJSTWQDAAUCMC-GPWUBDCCSA-N	297.288	-0.071	50	1	CBGF	
C/C(=N/NC(=O)CN(C)C)c1ccc(O)c(C(N)=O)c1	3909138	XUCRTTBXWXQJGF-NVNXTCNLSA-N	278.312	-0.107	50	1	CBGF	
CCOC(=O)[C@H]1OO[C@@H](C(=O)OCC)[C@@H]2OO[C@H]12	2356737541	BGGIYCDURCYNQZ-KVFPUHGPSA-N	262.214	-0.489	50	1	CBGF	
C=C1N=C2N=C(CC(=O)O)NN2C(=O)[C@@H]1Br	957560912	PWRKHMLWHHFXCD-ZCFIWIBFSA-N	287.073	-0.147	50	1	CBGF	
Nc1cccc(S(=O)(=O)Nc2cccc(B(O)O)c2)c1	169879952	KXGRDDXPOKTFPZ-UHFFFAOYSA-N	292.125	-0.251	50	1	CBGF	
C=C1NN=C2N(C1=O)C(C(=O)NN)=NN2c1ccccc1	957743221	KTXJYUFKKXIWBI-UHFFFAOYSA-N	285.267	-0.974	50	1	CBGF	
CCCCC(=O)O[C@@H]1C(C=O)=C[C@@H](O)[C@@H](O)[C@H]1O	72266780	NSBYSHKEWUPBPX-HJQYOEGKSA-N	258.270	-0.690	50	1	CBGF	in-man
COC(=O)C1=C(C)NC(=O)N(P(N)(N)=O)[C@H]1C	84651991	LZWQGXQARCPNNS-YFKPBYRVSA-N	262.206	-0.127	50	1	CBGF	
NNC(=O)CN1N=C2Sc3ccccc3N2CC1=O	957877297	SFRVAWQKVVHCSW-UHFFFAOYSA-N	277.309	-0.298	50	1	CBGF	
CC(C)C[C@H](NC(=O)CNC(=O)C1CCCC1)B(O)O	1857767615	INBUDTNYLAOERN-NSHDSACASA-N	284.165	-0.164	50	1	CBGF	
CC(C)c1nc(C(N)=O)c2nnn(CCCl)c(=O)n12	27188466	OXLCXBVBLSAUJO-UHFFFAOYSA-N	284.707	-0.253	50	1	CBGF	
NNC(=O)[C@@H]1C=C(c2ccc(Cl)cc2)NNC1=O	957605635	SKEKSLOXPSCEJU-QMMMGPOBSA-N	266.688	-0.079	50	1	CBGF	
Nc1ncnc2c1ncn2[C@@H](CO)O[C@H](CO)CCl	28542117	UHDXXFZUEGNPDN-NKWVEPMBSA-N	287.707	-0.484	50	1	CBGF	
N#CC(=C(/N)SCCO)/C(C#N)=C(\N)SCCO	40460601	REWJVJNKTDGGJR-FIFLTTCUSA-N	286.382	-0.175	50	1	CBGF	
CCCCC(=O)O[C@H]1C(C=O)=C[C@@H](O)[C@@H](O)[C@H]1O	72266779	NSBYSHKEWUPBPX-HKWIRBFKSA-N	258.270	-0.690	50	1	CBGF	in-man
CC(=O)OC[C@@H]1N2C(=O)[C@H](Cl)[C@H]2S(=O)(=O)C1(C)C	26170525	DNKLOQMFCMRSQQ-ACLDMZEESA-N	295.744	-0.099	50	1	CBGF	
CN[C@@H]1C[C@@H]2C[C@@](N)(C(=O)O)[C@@H](CCCB(O)O)[C@@H]2C1	1911575601	PIJKTAGXVDAAAT-YFVNTRNASA-N	284.165	-0.344	50	1	CBGF	
CC(C)(O)[C@@H]1O[C@@H]1C1=CC(=O)[C@](C)(O)[C@@H](Cl)[C@H]1O	2356728249	DKNILNCXVTXKNO-IMICNGSGSA-N	276.716	-0.247	50	1	CBGF	
CN(C)CCSSCCNC(=O)Cc1nn[nH]n1	618010188	RXOLTAJRUBRHAF-UHFFFAOYSA-N	290.418	-0.199	50	1	CBGF	
C[C@H](O)[C@@H](NC(=O)N(CCCl)N=O)C(N)=O	27889628	UAYUQUNVTCKULR-CRCLSJGQSA-N	252.658	-0.847	50	1	CBGF	
O=C(N/N=C/C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1CO)c1ccncc1	1857594028	DOTVOJZLSIRZDD-ZHBJPNHKSA-N	293.323	-0.463	50	1	CBGF	
COc1c(F)cc(C(=O)NCC(=O)NN)c(F)c1F	35259126	SMWQYEIUQZLZKS-UHFFFAOYSA-N	277.202	-0.168	50	1	CBGF	
NNC(=O)c1nnc2n(c1=O)CCN2c1ccccc1	40862079	RSJYFWAYLJKCGW-UHFFFAOYSA-N	272.268	-0.607	50	1	CBGF	
N[C@](CCCCB(O)O)(C(=O)O)C1C[C@@H]2CC[C@@H](C1)N2	170188875	VLHDRLRRYMNFDE-GVXVVHGQSA-N	284.165	-0.058	50	1	CBGF	
NNC(=O)c1nc2c(=O)[nH]c3cc(Cl)ccc3n2n1	13798663	HKJFNKXPOMEUAR-UHFFFAOYSA-N	278.659	-0.172	50	1	CBGF	
CN1C(=O)[C@]23CCCN2C(=O)[C@@]1(CO)SS3	95594515	KZPTVUZXCYSPEZ-RKDXNWHRSA-N	260.340	-0.139	50	1	CBGF	
CC(C)(O)[C@@H]1O[C@@H]1C1=CC(=O)[C@](C)(O)[C@H](Cl)[C@@H]1O	2356728246	DKNILNCXVTXKNO-CDPPZIPSSA-N	276.716	-0.247	50	1	CBGF	
N#CC1=C2CCCN2[C@@](O)(N2CCOCC2)[C@H]1N	103210938	DZNVGWGOMFZDSN-RYUDHWBXSA-N	250.302	-0.821	50	1	CBGF	
N#CC1=C(N)N(C(=O)c2ccccn2)NC1(C#N)C#N	43010135	MCPDUXWYDGOFEC-UHFFFAOYSA-N	265.236	-0.478	50	1	CBGF	
N[C@@H](CCC(=O)NNc1cc(O)cc(O)c1)C(=O)O	1857647946	BWGJLRJVLDOMPN-VIFPVBQESA-N	269.257	-0.267	50	1	CBGF	
N[C@@](CCCCB(O)O)(C(=O)O)C1C[C@@H]2CC[C@H](C1)N2	170188878	VLHDRLRRYMNFDE-JAUFEGHXSA-N	284.165	-0.058	50	1	CBGF	
CN[C@H]1C[C@@H]2C[C@@](N)(C(=O)O)[C@@H](CCCB(O)O)[C@@H]2C1	1911585178	PIJKTAGXVDAAAT-OQEOFVATSA-N	284.165	-0.344	50	1	CBGF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1Cl	1565266	ADXUXRNLBYKGOA-GQTRHBFLSA-N	285.691	-0.734	50	1	CBGF	
CC1(C)[C@@H](C(=O)O)N2C(=O)[C@H](Cl)[C@@H]2S1(=O)=O	29321340	FDCNRFPOQKKBGS-RPDRRWSUSA-N	267.690	-0.578	50	1	CBGF	
C/C=C/C(C=O)=C\C=C\[C@H](O)[C@@H](O)[C@@H]1O[C@H]1CO	40893797	VAEGPTFYQCVMTP-YNZYOFRXSA-N	254.282	-0.275	50	1	CBGF	
CCc1c(C)nc(SCC(=O)NNC(C)=O)[nH]c1=O	5021646	PHFPSHRMVHSTLB-UHFFFAOYSA-N	284.341	-0.100	50	1	CBGF	
NNC(=O)c1ccc2nc(-c3cnc(N)nc3O)[nH]c2c1	587253529	LIAROSWLNXHWIP-UHFFFAOYSA-N	285.267	-0.089	50	1	CBGF	
CCOC(=O)[C@H]1OO[C@@H](C(=O)OCC)[C@H]2OO[C@@H]12	2356737542	BGGIYCDURCYNQZ-SOSBWXJGSA-N	262.214	-0.489	50	1	CBGF	
NC(=O)c1nc(C#CCCCCl)n(COCCO)n1	40846484	HNNWOTSWNBROEP-UHFFFAOYSA-N	286.719	-0.286	50	1	CBGF	
O=[N+]([O-])c1cccc(CS(=O)(=O)NCB(O)O)c1	195378789	AYBNPKCXVDCJJR-UHFFFAOYSA-N	274.063	-0.974	50	1	CBGF	
N[C@H](C(=O)N1CCC[C@H]1B(O)O)C1CCCCC1	169954398	ASFLZYSLTQLPGZ-QWRGUYRKSA-N	254.139	-0.103	50	1	CBGF	
CN(CC(=O)O)NC(=O)C[C@H](N)c1csc(N)n1	26838629	IEMRRSDAXQHTFD-YFKPBYRVSA-N	273.318	-0.837	50	1	CBGF	
COC(=O)[C@@H](NCc1ccc(OC)c(B(O)O)c1)C(C)C	195428777	JOGPSICFISISRF-ZDUSSCGKSA-N	295.144	-0.338	50	3	CBGF	
C[C@H]1O[C@@H](O)[C@@H](I)[C@@H](O)[C@@H]1O	29307773	MUPURZLMTOXIFL-AIECOIEWSA-N	274.054	-0.751	50	1	CBGF	
Cc1[nH]cnc1C(=O)N/N=C/c1no[n+]([O-])c1C	73314162	AEMPSBYIOBNOKP-KGVSQERTSA-N	250.218	-0.588	50	1	CBGF	
C=C1N=C2N=C(CC(=O)O)NN2C(=O)[C@H]1Br	957560911	PWRKHMLWHHFXCD-LURJTMIESA-N	287.073	-0.147	50	1	CBGF	
CC(C)C(=O)N(C)CC(=O)N1CCC[C@H]1B(O)O	170084323	FYJNFZCANSKRDW-VIFPVBQESA-N	256.111	-0.896	50	1	CBGF	
CC(C)NCC[C@](N)(CCCCB(O)O)C(=O)O	170183248	ZCWYHSMQWZZJCW-LLVKDONJSA-N	260.143	-0.200	50	1	CBGF	
CCCCCCN1[C@H](CCl)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO	169321439	NWOSBEDGIXTWBZ-NAWOPXAZSA-N	295.807	-0.067	50	1	CBGF	
NNC(=O)c1ccc2nc(C[C@H](O)CC(=O)O)[nH]c2c1	586888601	IXKBWPYIFCAMJW-ZETCQYMHSA-N	278.268	-0.456	50	1	CBGF	
COc1ccc(/C=N/NC(=O)NCCNCCO)cc1	1635056	HCWGOFOSKUTMDY-MHWRWJLKSA-N	280.328	-0.090	50	1	CBGF	
Nc1ncnc2c1ncn2[C@H]1O[C@H](CCl)[C@@H](O)[C@H]1O	49793122	IYSNPOMTKFZDHZ-CRKDRTNXSA-N	285.691	-0.734	50	1	CBGF	
CC1(C)[C@H](O)C[C@H](O)[C@]23C(=O)O[C@H](O)[C@H]2C(C=O)=CC[C@H]13	14816303	OLGMJXURWXVYKR-QEBKJYJCSA-N	296.319	-0.239	50	1	CBGF	endogenous,in-man
CC(C)(C)C(=O)NCC(=O)N1CCC[C@H]1B(O)O	170084286	WDLHHKVPFXMOGF-QMMMGPOBSA-N	256.111	-0.848	50	1	CBGF	
CC1(C)[C@H](C(=O)O)N2C(=O)[C@H](Cl)[C@@H]2S1(=O)=O	29321344	FDCNRFPOQKKBGS-FKZODXBYSA-N	267.690	-0.578	50	1	CBGF	
CO[C@@H]1C[C@H]2[C@H](O)[C@@H](Cl)[C@@]3(O)CO[C@@H](O1)[C@@H]23	238770178	LEJFNTAYIXQPJP-NEYBOIOJSA-N	250.678	-0.319	50	1	CBGF	
CC(=O)N[C@H]1C(C#N)=C2CCCN2[C@]1(O)N1CCOCC1	103175000	LSTWAABUWXAWIX-UONOGXRCSA-N	292.339	-0.644	50	1	CBGF	
CC=CC(C=O)=CC=C[C@H](O)[C@H](O)[C@@H]1O[C@@H]1CO	2356451182	VAEGPTFYQCVMTP-QNWHQSFQSA-N	254.282	-0.275	50	1	CBGF	
N[C@@]1(C(=O)O)CC2(CNC2)C[C@@H]1CCCB(O)O	1911580879	NVZVPVLKMMZALE-KWQFWETISA-N	256.111	-0.979	50	1	CBGF	
N#CCC(=O)N/N=C/c1c[n+]([O-])c2ccccc2[n+]1[O-]	1845070	MBCZYLSVSCJJJQ-VGOFMYFVSA-N	271.236	-0.530	50	1	CBGF	in-man
C[C@]1(CCl)[C@H](C(=O)O)N2C(=O)C[C@@H]2S1(=O)=O	6491160	FKPMWHDUEDLOCA-HAFWLYHUSA-N	267.690	-0.576	50	1	CBGF	
CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](Cl)[C@@H]2S1(=O)=O	34245802	FDCNRFPOQKKBGS-IWGUZYHVSA-N	267.690	-0.578	50	1	CBGF	
O=C(NCC(=O)N1CCCC1)NN/C=C1\C=CC=CC1=O	138263488	IMXDRJYIYHNZFF-PKNBQFBNSA-N	290.323	-0.008	50	3	CBGF	
COC1=CC=C/C(=C\NNC(=O)C2=NNC(=O)[C@H]2C)C1=O	100471054	PWKHXDDQJGBIAW-DGUDBNDOSA-N	290.279	-0.718	50	3	CBGF	
CCCC[C@@H](NC(=O)[C@@H](N)CCCCN)B(O)O	170068296	XFUGJXAHVMKQPY-VHSXEESVSA-N	259.159	-0.870	50	1	CBGF	
C#CCN[C@H](CSSC[C@H](N)C(=O)O)C(=O)O	1858413	NZBAHLNNCRBXEZ-NKWVEPMBSA-N	278.355	-0.544	50	1	CBGF	
O=C(CCl)N[C@@H]1CON(C(=O)CCl)C1=O	27876901	LSKZTQXSBOZWMA-SCSAIBSYSA-N	255.057	-0.751	50	1	CBGF	
CC(=O)N[C@H](Cc1ccc(Cl)cc1)[B-](O)(O)O	169748514	FPCXTDQHLFRWCJ-SNVBAGLBSA-N	258.490	-0.158	50	1	CBGF	in-vivo
C[C@@H](NC(=O)c1cccnc1)C(=O)N1CCC[C@H]1B(O)O	170184752	BWLKWDMTSRDUKS-KOLCDFICSA-N	291.116	-0.797	50	1	CBGF	
N#CC1=C2CCCN2[C@@](O)(N2CCOCC2)[C@@H]1N	103210940	DZNVGWGOMFZDSN-NEPJUHHUSA-N	250.302	-0.821	50	1	CBGF	
CN(N/N=C1\N=CN=C1C(=O)NN)C1CCCCC1	103916416	WEMNFBBMXGIZNH-YBEGLDIGSA-N	265.321	-0.458	50	3	CBGF	
C/C(=N\NC(=O)c1ccccc1)C1C(=O)NC(=O)NC1=O	103237740	IGWQAVRFJYKNMN-FRKPEAEDSA-N	288.263	-0.226	50	1	CBGF	
CC(=O)N[C@H](Cc1cccc(C(=O)O)c1O)B(O)O	195805672	MSRKDROGGGBNIX-SECBINFHSA-N	267.046	-0.850	50	1	CBGF	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](Cl)[C@@H](O)[C@H]1O	70463403	AQPIGTYEVNHRPY-SOVPELCUSA-N	271.664	-0.776	50	1	CBGF	
NNC(=O)c1[nH]nc2c1C(=O)c1ccccc1C2=O	28475028	PGDSILRMWZECRL-UHFFFAOYSA-N	256.221	-0.211	50	1	CBGF	
OCCN(CCO)Cc1ccc2sc(B(O)O)cc2c1	170095905	ZCHQBQNKHHGUIG-UHFFFAOYSA-N	295.169	-0.632	50	1	CBGF	
N[C@@](CCCCB(O)O)(Cc1cnc[nH]1)C(=O)O	170185201	FJWGKBFAOAQNHV-JTQLQIEISA-N	255.083	-0.623	50	1	CBGF	
NNC(=O)CNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	3073566	GKTXNWAPJGIWAR-UHFFFAOYSA-N	283.200	-0.777	50	1	CBGF	
NNC(=O)[C@H]1C=C(c2ccc(Cl)cc2)NNC1=O	957605634	SKEKSLOXPSCEJU-MRVPVSSYSA-N	266.688	-0.079	50	1	CBGF	
Nc1cc(B(O)O)ccc1N=Nc1cccc(B(O)O)c1	299872432	OXQYOLWXPCHFLM-UHFFFAOYSA-N	284.877	-0.956	50	1	CBGF	aggregator
C[C@H](NNC(=O)c1cc[n+]([BH2-]C#N)cc1)C(F)(F)F	221567595	CODFHGSODQSVBB-ZETCQYMHSA-N	272.039	-0.428	50	1	CBGF	
N[C@@]1(C(=O)O)C[C@H]2C[C@H](O)C[C@H]2[C@@H]1CCCB(O)O	1911572819	UXMCTSULUMKAGT-ULHKAFAUSA-N	271.122	-0.572	50	1	CBGF	
O=C(N/N=C/c1ccccc1B(O)O)c1ccncc1	1772585123	ZLOXWWHFPMIVET-CXUHLZMHSA-N	269.069	-0.475	50	1	CBGF	
CC1(C)[C@@H](C(=O)O)N2C(=O)[C@H](Cl)[C@H]2S1(=O)=O	29321335	FDCNRFPOQKKBGS-MRKVFDINSA-N	267.690	-0.578	50	1	CBGF	
CC=CC(C=O)=CC=C[C@H](O)[C@H](O)[C@@H]1O[C@H]1CO	2356451184	VAEGPTFYQCVMTP-ZDEQEGDKSA-N	254.282	-0.275	50	1	CBGF	
C#CCN[C@H](CSSC[C@@H](N)C(=O)O)C(=O)O	1858416	NZBAHLNNCRBXEZ-RNFRBKRXSA-N	278.355	-0.544	50	1	CBGF	
O=C(N/N=C/c1ccc2c(c1)no[n+]2[O-])N1CCOCC1	103281177	LLWDKHZVCYBTGZ-MDWZMJQESA-N	291.267	-0.163	50	1	CBGF	
C=C1NN=C2N(C1=O)C(C(=O)NN)=NN2c1ccc(C)cc1	957743290	VNKQCRRGUABAQY-UHFFFAOYSA-N	299.294	-0.665	50	1	CBGF	
N[C@@]1(C(=O)O)C[C@H]2C[C@@H](O)[C@H](F)[C@H]2[C@@H]1CCCB(O)O	1911575641	XHTFRXDGTZYREP-JWOHBHDZSA-N	289.112	-0.624	50	1	CBGF	
Nc1nonc1C(=O)N/N=C\c1ccc([N+](=O)[O-])o1	13142746	BZEPJPZUELCMEC-KMKOMSMNSA-N	266.173	-0.083	50	1	CBGF	
CC[N+]1(CC(=O)c2cc(F)cc(B(O)O)c2)CNC1	957558465	QYKSPYWBBBKCNX-UHFFFAOYSA-N	267.089	-0.957	50	1	CBGF	
CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](C/C=C/C#N)[C@@H]2S1(=O)=O	36079874	HXCNDHVLZREMRV-YRUTZKEJSA-N	298.320	-0.099	50	1	CBGF	
C[C@@H](O)[C@@H](O)[C@@H](O)C/C=N/NC(=O)c1ccccn1	95809719	SESPVSWAHWFWHJ-AHZDRDRJSA-N	267.285	-0.710	50	1	CBGF	
CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)B(O)O	195220894	GKGWLNYAJCSELF-STQMWFEESA-N	294.160	-0.195	50	1	CBGF	
N#CC1=C2CCCN2[C@](O)(N2CCOCC2)[C@@H]1N	103210946	DZNVGWGOMFZDSN-VXGBXAGGSA-N	250.302	-0.821	50	1	CBGF	
CC1(C)OO[C@@]23O[C@H]1[C@H](O)C2=CC(=O)[C@@]1(C)O[C@H]13	2356752834	VRVCIBRMPZDPKI-YYTHCXKUSA-N	254.238	-0.151	50	1	CBGF	
C=CCNC(=O)NN[C@](O)(C(=O)OCC)C(F)(F)F	1650026	WFAOEPWYUSQZEH-QMMMGPOBSA-N	285.222	-0.210	50	1	CBGF	
C/C=C/C(C=O)=C\C=C\[C@@H](O)[C@H](O)[C@@H]1O[C@H]1CO	40893794	VAEGPTFYQCVMTP-KNXBHIRVSA-N	254.282	-0.275	50	1	CBGF	
CC(=O)N[C@@H]1C(C#N)=C2CCCN2[C@]1(O)N1CCOCC1	103174998	LSTWAABUWXAWIX-ZIAGYGMSSA-N	292.339	-0.644	50	1	CBGF	
N[C@H]1C[C@@H]2C[C@@](N)(C(=O)O)[C@@H](CCCB(O)O)[C@@H]2C1	1911577357	BCVTWMGZKKUFNG-ULHKAFAUSA-N	270.138	-0.605	50	1	CBGF	
CN(CC(=O)O)NC(=O)C[C@@H](N)C1CCC(N)CC1	26841059	GTJUPOATNZSNPH-UDNWOFFPSA-N	272.349	-0.731	50	1	CBGF	
CC(C)(O)[C@@H]1[C@H]2OO[C@H]1[C@]1(O)C[C@@H]3O[C@]34C(=O)O[C@@H]2[C@@]41C	2356304467	KDPJTFQJISQMQR-WYAQVRJISA-N	298.291	-0.710	50	1	CBGF	
COC(=O)[C@@H](NCc1ccc(B(O)O)cc1)C(C)C	195402616	HWUVRZKSQIXRSI-LBPRGKRZSA-N	265.118	-0.346	50	3	CBGF	
CC(C)(O)[C@@H]1O[C@@H]1C1=CC(=O)[C@](C)(O)[C@H](Cl)[C@H]1O	2356728247	DKNILNCXVTXKNO-FOKACVKASA-N	276.716	-0.247	50	1	CBGF	
CN(CC(=O)O)NC(=O)C[C@H](N)[C@H]1CC[C@@H](N(C)C)C1	26837710	AYDSSVUSKPBPAB-AXFHLTTASA-N	286.376	-0.518	50	1	CBGF	
N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1B(O)O	169987512	LYHLWGWZZIJGKK-RYUDHWBXSA-N	278.117	-0.735	50	1	CBGF	
C[C@H]1NC[C@@H]2C[C@@](N)(C(=O)O)[C@@H](CCCB(O)O)[C@@H]21	1911585187	PXFKSDRDUFRPSX-LNGZZDABSA-N	270.138	-0.735	50	1	CBGF	
C=CCNC(=O)NN[C@@](O)(C(=O)OCC)C(F)(F)F	5831887	WFAOEPWYUSQZEH-MRVPVSSYSA-N	285.222	-0.210	50	1	CBGF	
O=c1[nH]cc([C@H](O)CI)c(=O)[nH]1	64348915	WGFWHSKOALBSDF-SCSAIBSYSA-N	282.037	-0.468	50	1	CBGF	
CCOC(=O)[C@H]1OO[C@@H](C(=O)OCC)[C@H]2OO[C@H]12	2356737540	BGGIYCDURCYNQZ-DKXJUACHSA-N	262.214	-0.489	50	1	CBGF	
N[C@@](CCCCB(O)O)(C(=O)O)C1C[C@@H]2CC[C@@H](C1)N2	170188873	VLHDRLRRYMNFDE-GMXVVIOVSA-N	284.165	-0.058	50	1	CBGF	
NNC(=O)c1ccc2nc([C@@H](N)CP(=O)(O)O)[nH]c2c1	586923021	PKUZGXCTAQWSJC-LURJTMIESA-N	299.227	-0.656	50	1	CBGF	
NNC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1N	104239041	AHMUDRFFRKXMLR-UHFFFAOYSA-N	262.229	-0.034	50	1	CBGF	
COc1cccc(OC)c1C(=O)N[C@H](C)B(O)O	198908969	DXKXQRZEPYKFAT-SSDOTTSWSA-N	253.063	-0.166	50	1	CBGF	in-vitro
N[C@](CCCCB(O)O)(CCN1CCOCC1)C(=O)O	170185188	AKBTWBIHMGPAGC-GFCCVEGCSA-N	288.153	-0.866	50	1	CBGF	
NN(CC(=O)O)C(=O)C[C@H](O)C(=O)OCc1ccccc1	58638796	VKMHPJLHWKEYJZ-JTQLQIEISA-N	296.279	-0.732	50	1	CBGF	in-vitro
C#CCN[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O	1858412	NZBAHLNNCRBXEZ-BQBZGAKWSA-N	278.355	-0.544	50	1	CBGF	
N[C@H](CCC(=O)NNc1ccc(CO)cc1)C(=O)O	2035916	SRSPQXBFDCGXIZ-SNVBAGLBSA-N	267.285	-0.186	50	1	CBGF	endogenous,in-man
C[C@H](N)C(=O)NCCSSCCNC(=O)[C@@H](C)N	26285698	YOMIHWBVICMMHW-OCAPTIKFSA-N	294.446	-0.705	50	1	CBGF	
O=C(Cn1cnc([N+](=O)[O-])n1)NN/C=C1\C=CC=CC1=O	13118996	NMLBVUPZRYORIV-VMPITWQZSA-N	290.239	-0.614	50	3	CBGF	
C#CCN[C@@H](CSSC[C@@H](N)C(=O)O)C(=O)O	1858415	NZBAHLNNCRBXEZ-RQJHMYQMSA-N	278.355	-0.544	50	1	CBGF	
NNC(=O)c1ccc2nc(C[C@@H](O)CC(=O)O)[nH]c2c1	586888595	IXKBWPYIFCAMJW-SSDOTTSWSA-N	278.268	-0.456	50	1	CBGF	
CC(C)CC(=O)NCC(=O)N[C@@H](CC(C)C)B(O)O	1857650923	RGPGMXDMKMDYLN-JTQLQIEISA-N	272.154	-0.308	50	1	CBGF	
CN(CC(=O)O)NC(=O)CC1(N)CCC(N)CC1	26840061	YQLIJJJDBSUYMC-UHFFFAOYSA-N	258.322	-0.977	50	1	CBGF	
Nc1ncnc2c1ncn2[C@H](CO)O[C@@H](CO)CCl	28542115	UHDXXFZUEGNPDN-RQJHMYQMSA-N	287.707	-0.484	50	1	CBGF	
CCOC(=O)C1=C(C)NC(=O)N(P(N)(N)=O)C1	84724127	YYMYBQCRNSRCQQ-UHFFFAOYSA-N	262.206	-0.126	50	1	CBGF	
N[C@@H](CC[P@](=O)(O)C[C@H](Cl)C(=O)O)C(=O)O	49052475	FQUOPRSIELVFTB-WHFBIAKZSA-N	273.609	-0.249	50	1	CBGF	
C[C@@H]1CSS[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC1=O	1857762301	NAQDQVXORPPOBJ-LRHIGTCMSA-N	296.366	-0.632	50	1	CBGF	
CC(C)C[C@H](NC(=O)CNC(=O)C1CC1)B(O)O	1857651903	ULDOYVXMNDQUPZ-VIFPVBQESA-N	256.111	-0.945	50	1	CBGF	
C[C@]1(/C=C/C#N)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O	13604487	JYGFUXUBGZBBAC-RCRIAUEHSA-N	270.266	-0.735	50	1	CBGF	
CCOC(=O)/C(C#N)=C1\N[C@H](C(=O)OCC)CO1	17213428	SABCFEKSIXKNFG-INTFFVIUSA-N	254.242	-0.164	50	1	CBGF	
NNC(=O)[C@H]1CCC(=O)N1S(=O)(=O)c1ccccc1	1629254	TWTGJAXHMXRHLZ-SECBINFHSA-N	283.309	-0.644	50	1	CBGF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)C/C(C=O)=C\CC[C@](C)(O)[C@@H]2O	140628557	FQNVBGUMWBYLOU-ZEAHGJADSA-N	296.319	-0.134	50	1	CBGF	
N#C[BH2-][n+]1ccc(C(=O)NNCc2ccc(F)cc2)cc1	221565343	MBPIYCOHJJHMSF-UHFFFAOYSA-N	284.103	-0.039	50	1	CBGF	
O=C(NNS(=O)(=O)c1ccccc1)c1cccc[n+]1[O-]	169319648	LTWKFZOYEQQSFL-UHFFFAOYSA-N	293.304	-0.057	50	1	CBGF	
CN1C(=O)[C@@]23CCCN2C(=O)[C@@]1(CO)SS3	101656748	KZPTVUZXCYSPEZ-DTWKUNHWSA-N	260.340	-0.139	50	1	CBGF	
CS(=O)(=O)CCN(N=O)C(=O)NCCCl	28765096	XIRUIVAHQFKYFP-UHFFFAOYSA-N	257.699	-0.037	50	1	CBGF	
N[C@@]1(C(=O)O)C[C@H]2C[C@H](O)[C@H](F)[C@H]2[C@@H]1CCCB(O)O	1911581412	XHTFRXDGTZYREP-WVFNQNJUSA-N	289.112	-0.624	50	1	CBGF	
C=C1[C@@H]2O[C@H](O)[C@@H]3[C@@]1(O)C[C@@H](OC(C)=O)[C@]3(CCl)O2	238754478	ZTKRNEHDDSFTES-RFHDDPBLSA-N	290.699	-0.092	50	1	CBGF	
CCCCC(=O)O[C@@H]1C(C=O)=C[C@H](O)[C@H](O)[C@@H]1O	14726709	NSBYSHKEWUPBPX-PDEGPIFNSA-N	258.270	-0.690	50	1	CBGF	
COC1=C/C(=C/NNC(=O)C(=O)N2CCCC2)C=CC1=O	13130550	JPOHCPNUVITZDJ-MDZDMXLPSA-N	291.307	-0.217	50	3	CBGF	
O=c1[nH]c(=O)n([C@H]2C[C@@H](Cl)[C@@H](CO)O2)cc1F	49088452	YKKVPSFAYOWKCX-QPPQHZFASA-N	264.640	-0.437	50	1	CBGF	
N#CC1=C2CCCN2[C@@](O)(N2CCOCC2)[C@H]1/N=C/N	103174483	ICVGOGCAMVYASZ-STQMWFEESA-N	277.328	-0.793	50	1	CBGF	
CC1(C)[C@@H](C(=O)O)N2C(=O)[C@@H](Cl)[C@@H]2S1(=O)=O	34245803	FDCNRFPOQKKBGS-KODRXGBYSA-N	267.690	-0.578	50	1	CBGF	
C[C@@H]1NON=C1C(=O)N/N=C/C1=CC(=O)C(=O)C=C1	169689800	LTPDNGSHUVLMJX-XDZJJNIASA-N	262.225	-0.998	50	1	CBGF	
O=C1C(Nc2cccc(B(O)O)c2)=CC(=O)c2ncncc21	1772617945	RMWHTYMNWUKAFY-UHFFFAOYSA-N	295.063	-0.469	50	1	CBGF	
CCOC(=O)[C@H]1CN(C(=O)OCC)CC1=NNC(N)=O	254047204	NDRVGZUMJKJOHG-ZETCQYMHSA-N	286.288	-0.338	50	3	CBGF	
O=c1[nH]cc([C@@H](O)CI)c(=O)[nH]1	58569326	WGFWHSKOALBSDF-BYPYZUCNSA-N	282.037	-0.468	50	1	CBGF	
NNC(=O)c1ccc2nc(COCC(=O)O)[nH]c2c1	587563680	WOCLNGYHEJAIIC-UHFFFAOYSA-N	264.241	-0.232	50	1	CBGF	
NNC(=O)CC(=O)Nc1ccc(S(=O)(=O)O)cc1	299822556	IUYUGXHHCXGLOO-UHFFFAOYSA-N	273.270	-0.748	50	1	CBGF	
O=C(Cc1cc(=O)[nH]cn1)N/N=C1\C(=O)Nc2ccccc21	72180168	SFRSPQNSURXQPL-UHFFFAOYSA-N	297.274	-0.215	50	1	CBGF	
Cn1c(=O)c2c(nc3n2[C@H](CCl)CO3)n(C)c1=O	5504336	GNPSCJBKYWYTEV-RXMQYKEDSA-N	270.676	-0.394	50	1	CBGF	
O=C(O)[C@@H]1[C@H]2O[C@H]3[C@H](OC(=O)[C@H]13)[C@H]2Br	254095567	BQMKEGIYBFPWOU-LKKUUOETSA-N	263.043	-0.227	50	3	CBGF	
CC1(C)[C@@H]2CC=C(C=O)[C@@H]3[C@@H](O)OC(=O)[C@@]32[C@@H](O)C[C@H]1O	95619557	OLGMJXURWXVYKR-QPWDUIONSA-N	296.319	-0.239	50	1	CBGF	endogenous,in-man
CCCCC(=O)O[C@@H]1C(C=O)=C[C@@H](O)[C@@H](O)[C@@H]1O	72266782	NSBYSHKEWUPBPX-KXGXSXBTSA-N	258.270	-0.690	50	1	CBGF	in-man
N[C@@]1(C(=O)O)C[C@H]2[C@H](F)[C@@H](O)C[C@H]2[C@@H]1CCCB(O)O	1911571252	BJHHTJVRIAMOBP-MZTHJMTDSA-N	289.112	-0.624	50	1	CBGF	
CN(CC(=O)O)NC(=O)C[C@H](N)[C@@H]1CCC[C@H](N)C1	40475116	PPOUNAVZNBKOTE-UTLUCORTSA-N	272.349	-0.731	50	1	CBGF	
COCCNC(=O)N/N=C/c1ccc2c(c1)no[n+]2[O-]	103283224	CPRKKGXBZGGENP-NTUHNPAUSA-N	279.256	-0.259	50	1	CBGF	
CC(=O)N[C@@H]1C(C#N)=C2CCCN2[C@@]1(O)N1CCOCC1	169302231	LSTWAABUWXAWIX-KGLIPLIRSA-N	292.339	-0.644	50	1	CBGF	
N#CC1=C2CCCN2[C@](O)(N2CCOCC2)[C@@H]1/N=C/N	103174492	ICVGOGCAMVYASZ-CHWSQXEVSA-N	277.328	-0.793	50	1	CBGF	
Cc1ccc(N2CCn3c2nnc(C(=O)NN)c3=O)cc1	40863983	FMHREIIKSDTJFC-UHFFFAOYSA-N	286.295	-0.298	50	1	CBGF	
O=C(O)C(=O)N[C@@H](CSSc1ncc[nH]1)C(=O)O	84756970	BGWFKTZXWNJFMP-BYPYZUCNSA-N	291.310	-0.196	50	1	CBGF	
N[C@](CCCCB(O)O)(C(=O)O)C1CCNCC1	170188840	FCXWVVAHJVUIQP-NSHDSACASA-N	258.127	-0.589	50	1	CBGF	
C=C(C=O)[C@@]1(O)C[C@H](OC(C)=O)C(CO)=C1C=O	49116552	GJOKUHOJKKOIEW-RYUDHWBXSA-N	254.238	-0.704	50	1	CBGF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(N)=O	13555323	QWMWJQXLKQKOBL-JTQLQIEISA-N	264.285	-0.567	50	1	CBGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(C=O)=CCC[C@@](C)(O)[C@H]2O	2356627335	FQNVBGUMWBYLOU-GEJOOGBSSA-N	296.319	-0.134	50	1	CBGF	
C[C@@H]1C(=O)NN=C1C(=O)NN/C=C1\C=CC(=O)C=C1O	104011304	KJMZTDTWZUTMEJ-YXXZKMSWSA-N	276.252	-0.806	50	3	CBGF	
O=c1[nH]cnc2c([C@@H]3O[C@@H](CCl)[C@@H](O)[C@@H]3O)c[nH]c12	34802522	BCDOPWSDJVFONF-OIBQRHFYSA-N	285.687	-0.348	50	1	CBGF	
Nc1ncnc2c1ncn2[C@H](CO)O[C@H](CO)CCl	28542119	UHDXXFZUEGNPDN-BQBZGAKWSA-N	287.707	-0.484	50	1	CBGF	
O=C(O)CNCc1ccc2sc(B(O)O)cc2c1	170095968	VRCPBICEVAIMRL-UHFFFAOYSA-N	265.099	-0.245	50	1	CBGF	
O=C(NN=CC[C@@H]1[C@H](O)C[C@H](O)[C@H]1CO)c1ccncc1	1857618276	DOTVOJZLSIRZDD-RVMXOQNASA-N	293.323	-0.463	50	1	CBGF	
N#C[BH2-][n+]1ccc(C(=O)NNCC(F)(F)F)cc1	221567727	KTYWWUCJMLVOMS-UHFFFAOYSA-N	258.012	-0.816	50	1	CBGF	
O=C1NC(=O)C(C(=O)NNc2ccccc2)C(=O)N1	1772651591	AAZOLCAAYVXOKH-UHFFFAOYSA-N	262.225	-0.888	50	1	CBGF	
CN(C)CCSSCCNC(=O)[C@H]1CNC(=O)N1	618009860	LTYVUDPFNALXLY-MRVPVSSYSA-N	292.430	-0.273	50	1	CBGF	
CN(CC(=O)O)NC(=O)C[C@H](N)Cc1csc(N)n1	26837336	FMZJZSPRGRLBEI-ZCFIWIBFSA-N	287.345	-0.967	50	1	CBGF	
NNC(=O)c1ccc2nc([C@]3(N)CCOC3)[nH]c2c1	587248492	RCQVNDNDWYQOFO-LBPRGKRZSA-N	261.285	-0.259	50	1	CBGF	
CN(CC(=O)O)NC(=O)C[C@H](N)C1CCC(N)CC1	26841063	GTJUPOATNZSNPH-RTBKNWGFSA-N	272.349	-0.731	50	1	CBGF	
N[C@@H](CCC(=O)NNc1ccc(O)cc1O)C(=O)O	1857644853	ZWMCCJSICQTLCB-ZETCQYMHSA-N	269.257	-0.267	50	1	CBGF	
Nc1ncnc2c1ncn2[C@@H]1C=C(CCl)[C@@H](O)[C@H]1O	3782809	CWXWTVUEORINIV-VDAHYXPESA-N	281.703	-0.150	50	1	CBGF	
O=C1c2ccccc2CN1CC(=O)N1CCC[C@H]1B(O)O	170084289	SJCJCRMVAKSLPL-LBPRGKRZSA-N	288.112	-0.355	50	1	CBGF	
O=C(Cn1cncn1)NN/C=C1\C=C([N+](=O)[O-])C=CC1=O	13123256	VKVPGRHSUNJSGU-XBXARRHUSA-N	290.239	-0.918	50	3	CBGF	
COC1=CC=C/C(=C\NNC(=O)C(=O)N2CCCC2)C1=O	13130742	LVYIGSSAPRJAEZ-MDZDMXLPSA-N	291.307	-0.217	50	3	CBGF	
CC(C)(O)[C@@H]1[C@H]2OO[C@H]1[C@]1(O)C[C@@H]3O[C@]34C(=O)O[C@H]2[C@]41C	2356304466	KDPJTFQJISQMQR-RHXHRKKLSA-N	298.291	-0.710	50	1	CBGF	
C[C@H]1O[C@@H](O)[C@H](I)[C@@H](O)[C@@H]1O	29307786	MUPURZLMTOXIFL-QZABAPFNSA-N	274.054	-0.751	50	1	CBGF	
CCCCC(=O)O[C@@H]1C(C=O)=C[C@H](O)[C@@H](O)[C@@H]1O	169292774	NSBYSHKEWUPBPX-ZDDJMSTPSA-N	258.270	-0.690	50	1	CBGF	in-man
CC(=O)N[C@H]1C(C#N)=C2CCCN2[C@@]1(O)N1CCOCC1	169302233	LSTWAABUWXAWIX-KBPBESRZSA-N	292.339	-0.644	50	1	CBGF	
COC(=O)N/N=C(\C)C1C(=O)N(C)C(=O)N(C)C1=O	103238447	VZRHWSFIAKEITN-VZUCSPMQSA-N	270.245	-0.615	50	1	CBGF	
CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCl)C(=O)O	26170304	XEGIOCXTNDWQRD-FXQIFTODSA-N	293.751	-0.717	50	1	CBGF	
CC(=O)N[C@@H](Cc1ccc(Cl)cc1)[B-](O)(O)O	169748515	FPCXTDQHLFRWCJ-JTQLQIEISA-N	258.490	-0.158	50	1	CBGF	in-vivo
CCCCC(=O)O[C@@H]1C(C=O)=C[C@H](O)[C@@H](O)[C@H]1O	212635672	NSBYSHKEWUPBPX-JTLRNRKASA-N	258.270	-0.690	50	1	CBGF	
Nc1nccnc1C(=O)NNC(=O)c1ccc(O)cc1	1857763642	QDUGDVGZPLJXIP-UHFFFAOYSA-N	273.252	-0.161	50	1	CBGF	
CN1C(C(=O)NN)=C(O)c2ccccc2S1(=O)=O	71281074	QQUPPJMXKCKBEX-UHFFFAOYSA-N	269.282	-0.463	50	1	CBGF	
N[C@](CCCCB(O)O)(Cc1cnc[nH]1)C(=O)O	170185204	FJWGKBFAOAQNHV-SNVBAGLBSA-N	255.083	-0.623	50	1	CBGF	
COc1ccc(Nc2nc(N)nc(C(=O)NN)n2)cc1	653726657	SODDJUPUYKJRRZ-UHFFFAOYSA-N	275.272	-0.191	50	1	CBGF	
CCCCc1nc(C(N)=O)c2nnn(CCCl)c(=O)n12	27186863	QRKTVLUUPAGXLL-UHFFFAOYSA-N	298.734	-0.034	50	1	CBGF	
CN(C)S(=O)(=O)CCNC(=O)[C@@H](CCCl)N=O	29212015	AZJMYSNVKQNPBA-SSDOTTSWSA-N	285.753	-0.242	50	1	CBGF	
Cc1c(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)no[n+]1[O-]	73296320	KWGPPIRNKHHVFI-ONNFQVAWSA-N	281.184	-0.118	50	1	CBGF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(C=O)=CCC[C@](C)(O)[C@H]2O	2356627336	FQNVBGUMWBYLOU-JYKNGBAOSA-N	296.319	-0.134	50	1	CBGF	
CN(C)C(=O)c1cnn2c(=O)n(CCCl)nnc12	27188490	TVYRKSKMTZTXSN-UHFFFAOYSA-N	270.680	-0.773	50	1	CBGF	
COC(=O)C1=C(C)NC(=O)N(P(N)(N)=O)[C@@H]1C	84651990	LZWQGXQARCPNNS-RXMQYKEDSA-N	262.206	-0.127	50	1	CBGF	
O=C(NN/C=N/C(=O)c1cnccn1)c1ccncc1	28648372	GMPSGJQLYPWXRH-UHFFFAOYSA-N	270.252	-0.025	50	1	CBGF	
NNC(=O)[C@@H]1C(=O)c2cccc3c2N(CCC3)C1=O	957743225	KVYQBCHROSKAGX-VIFPVBQESA-N	259.265	-0.232	50	1	CBGF	
COc1ccc(NC(=O)C(=O)O)cc1C(=O)NN	58632278	GRLLMVZTTMERGI-UHFFFAOYSA-N	253.214	-0.678	50	1	CBGF	in-vitro
N#CC1=C2CCCN2[C@](O)(N2CCOCC2)[C@H]1/N=C/N	103174488	ICVGOGCAMVYASZ-QWHCGFSZSA-N	277.328	-0.793	50	1	CBGF	
CCC(CC)O[C@@H]1C=C(B(O)O)C[C@H](N)[C@H]1NC(C)=O	1857585523	OOJUVTDXRSYNKP-YNEHKIRRSA-N	284.165	-0.266	50	1	CBGF	
COC(=O)[C@H](NCc1ccc(OC)c(B(O)O)c1)C(C)C	195437686	JOGPSICFISISRF-CYBMUJFWSA-N	295.144	-0.338	50	3	CBGF	
N[C@]1(C(=O)O)[C@@H](CCCB(O)O)C[C@H]2NCC[C@H]21	1911585102	IUORKOUJXQVWSD-YSSBGUOXSA-N	256.111	-0.981	50	1	CBGF	
CN(CC(=O)O)NC(=O)C[C@H](N)[C@@H]1CCC[C@@H](N)C1	26841055	PPOUNAVZNBKOTE-BBBLOLIVSA-N	272.349	-0.731	50	1	CBGF	
O=C(O)[C@@H]1[C@@H]2O[C@H]3[C@@H]1C(=O)O[C@H]3[C@@H]2Br	169294114	BQMKEGIYBFPWOU-HOZKJCLWSA-N	263.043	-0.227	50	1	CBGF	
CCCCC(=O)O[C@H]1C(C=O)=C[C@H](O)[C@@H](O)[C@@H]1O	169292776	NSBYSHKEWUPBPX-IELRGYKMSA-N	258.270	-0.690	50	1	CBGF	in-man
COCC(=O)Cc1nc2ccc(C(=O)NN)cc2[nH]1	587563643	VXMJJCRFMBJJFY-UHFFFAOYSA-N	262.269	-0.076	50	1	CBGF	
COC(=O)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1Cl	103246616	OSDBRGYNWJDCHP-RNJXMRFFSA-N	288.687	-0.087	50	1	CBGF	
NNC(=O)c1n[nH]c2c3nc4ccccc4c-3c(NN)nn12	26750998	VDCVTLTVBBHOFM-UHFFFAOYSA-N	297.282	-0.401	50	1	CBGF	
CNC(=S)NNC(=O)CN1N=C(C)CCC1=O	103221530	LDWHCJRDUAWYPZ-UHFFFAOYSA-N	257.319	-0.890	50	1	CBGF	
COc1ccc(C2=NO[C@@H](C(=O)NNC=O)C2)cc1	13491368	RWDKQXMRGHZHII-LLVKDONJSA-N	263.253	-0.035	50	1	CBGF	
N[C@@]1(C(=O)O)C[C@H]2C[C@@H](O)C[C@H]2[C@@H]1CCCB(O)O	1911574462	UXMCTSULUMKAGT-OMHSBUABSA-N	271.122	-0.572	50	1	CBGF	
C=C1[C@H]2O[C@@H](O)[C@H]3[C@@]1(O)C[C@H](OC(C)=O)[C@@]3(CCl)O2	2356639683	ZTKRNEHDDSFTES-NEJQNHLGSA-N	290.699	-0.092	50	1	CBGF	
C[C@]1(CCl)[C@H](C(=O)O)N2C(=O)[C@H](F)[C@H]2S1(=O)=O	26167158	NNYKMFZPUVPASM-QXCXTELSSA-N	285.680	-0.628	50	1	CBGF	
CC(C)C[C@H](NC(=O)[C@@H](N)Cc1cccnc1)B(O)O	195097239	SGDWSAGHEWEPON-RYUDHWBXSA-N	279.149	-0.506	50	1	CBGF	
N[C@]1(C(=O)O)CC2(CNC2)C[C@@H]1CCCB(O)O	1911580877	NVZVPVLKMMZALE-GZMMTYOYSA-N	256.111	-0.979	50	1	CBGF	
COC1=C/C(=C/NNC(=O)C2=NNC(=O)[C@@H]2C)C=CC1=O	100509601	AVZJBYJIMDHFTB-UQBZRGDZSA-N	290.279	-0.718	50	3	CBGF	
N[C@](CCCCB(O)O)(C(=O)O)C1C[C@@H]2CC[C@H](C1)N2	170188880	VLHDRLRRYMNFDE-UIFQDHKGSA-N	284.165	-0.058	50	1	CBGF	
O=c1[nH]cnc2c([C@H]3O[C@@H](CCl)[C@@H](O)[C@H]3O)c[nH]c12	34802520	BCDOPWSDJVFONF-CTIUBKRGSA-N	285.687	-0.348	50	1	CBGF	
O=C(O)[C@H]1[C@@H]2O[C@@H]3[C@@H](OC(=O)[C@@H]31)[C@@H]2Br	169294115	BQMKEGIYBFPWOU-RTPHHQFDSA-N	263.043	-0.227	50	1	CBGF	
C=C1[C@H]2O[C@H](O)[C@H]3[C@@]1(O)C[C@H](OC(C)=O)[C@@]3(CCl)O2	2356639682	ZTKRNEHDDSFTES-DCHHYWPUSA-N	290.699	-0.092	50	1	CBGF	
NCCCCNCCCNCc1ccc(B(O)O)cc1	195869526	BTABPEJSPRWVCF-UHFFFAOYSA-N	279.193	-0.825	50	1	CBGF	
Cn1c(=O)c2c(nc3n2[C@@H](CCl)CO3)n(C)c1=O	1626120	GNPSCJBKYWYTEV-YFKPBYRVSA-N	270.676	-0.394	50	1	CBGF	
CCNc1nc(O)n(O)c(=O)c1C(=O)NCCCl	1857590384	GUTYECXABLORKB-UHFFFAOYSA-N	276.680	-0.413	50	1	CBGF	
C[C@@H](O)[C@@H](NC(=O)N(CCCl)N=O)C(N)=O	27889621	UAYUQUNVTCKULR-RFZPGFLSSA-N	252.658	-0.847	50	1	CBGF	
CCCCC(=O)NCC(=O)N[C@@H](CC(C)C)B(O)O	1857650777	AEKMTUDQOOBTGC-JTQLQIEISA-N	272.154	-0.164	50	1	CBGF	
CCOC(=O)[C@@H]1CN(C(=O)OCC)CC1=NNC(N)=O	254047200	NDRVGZUMJKJOHG-SSDOTTSWSA-N	286.288	-0.338	50	3	CBGF	
CC(=O)Nc1ccn([C@@H]2O[C@H](CO)C=C2C#N)c(=O)n1	36429269	NQZLXMWWECQTHQ-GXSJLCMTSA-N	276.252	-0.459	50	1	CBGF	
O=C(O)[C@@H]1[C@H]2O[C@H]3[C@H](OC(=O)[C@H]13)[C@@H]2Br	105001577	BQMKEGIYBFPWOU-ZVRAWXRESA-N	263.043	-0.227	50	3	CBGF	
N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1B(O)O	169987517	BMCGYCXNUMDZSH-RYUDHWBXSA-N	262.118	-0.441	50	1	CBGF	
COC(=O)[C@@H]1N2C(=O)[C@@H](Cl)[C@H]2S(=O)(=O)C1(C)C	26174149	IKWFYDQAYDUTLO-JCGDXUMPSA-N	281.717	-0.489	50	1	CBGF	
CO[C@@H]1C[C@@H]2[C@H](O)[C@@H](Cl)[C@@]3(O)CO[C@@H](O1)[C@@H]23	70454353	LEJFNTAYIXQPJP-RFDSUSJYSA-N	250.678	-0.319	50	1	CBGF	biogenic,in-vitro
C=C1[C@H]2O[C@H](O)[C@H]3[C@@]1(O)C[C@@H](OC(C)=O)[C@@]3(CCl)O2	2356639681	ZTKRNEHDDSFTES-AYAQEJOPSA-N	290.699	-0.092	50	1	CBGF	
N[C@@]1(C(=O)O)C[C@@H]2[C@@H](C[C@@H](O)[C@H]2F)[C@@H]1CCCB(O)O	1911572381	BJHHTJVRIAMOBP-DWOGUGJQSA-N	289.112	-0.624	50	1	CBGF	
CC(=O)SSC[C@H](NC(=O)C(=O)O)C(=O)O	84653643	WFHZYCXEQDGJGP-BYPYZUCNSA-N	267.284	-0.432	50	1	CBGF	
CCOC(=O)[C@H]1OO[C@@H](C(=O)OCC)[C@@H]2OO[C@@H]12	2356737543	BGGIYCDURCYNQZ-XUTVFYLZSA-N	262.214	-0.489	50	1	CBGF	
CCOc1cccc(/C=N/NC(=O)C(N)=O)c1O	3575391	GAAHVBWOPZKIPY-AWNIVKPZSA-N	251.242	-0.274	50	1	CBGF	
CC(C)(O)[C@@H]1[C@H]2OO[C@H]1[C@]1(O)C[C@@H]3O[C@]34C(=O)O[C@H]2[C@@]41C	2356304465	KDPJTFQJISQMQR-PVYOFQKZSA-N	298.291	-0.710	50	1	CBGF	
Nc1ncnc2c1ncn2[C@@H](CO)O[C@@H](CO)CCl	28542113	UHDXXFZUEGNPDN-RNFRBKRXSA-N	287.707	-0.484	50	1	CBGF	
C[C@@H]1NC[C@H]2[C@H](CCCB(O)O)[C@](N)(C(=O)O)C[C@@H]12	1911574596	HNDFLCAVHKKXRH-LIJGXYGRSA-N	270.138	-0.735	50	1	CBGF	
N[C@@H](CSSC[C@@H](O)[C@H](O)CS)C(=O)O	584904936	CWMXJTTVAJOZEM-KVQBGUIXSA-N	273.401	-0.569	50	1	CBGF	in-vitro
CO[C@H]1C[C@@H]2[C@H](O)[C@@H](Cl)[C@@]3(O)CO[C@@H](O1)[C@@H]23	13891378	LEJFNTAYIXQPJP-GQSXBWTISA-N	250.678	-0.319	50	1	CBGF	biogenic,in-vitro
N[C@@]1(C(=O)O)C[C@]2(CCNC2)C[C@@H]1CCCB(O)O	1911583260	QZLUPYXYXWEXHN-DLOVCJGASA-N	270.138	-0.589	50	1	CBGF	
COCCNC(=O)N/N=C/c1ccc2no[n+]([O-])c2c1	66058872	ACWYOIJDMSXJPY-NTUHNPAUSA-N	279.256	-0.259	50	1	CBGF	
O=c1[nH]cnc2c([C@H]3O[C@H](CCl)[C@@H](O)[C@H]3O)c[nH]c12	48999637	BCDOPWSDJVFONF-UUOKUNOPSA-N	285.687	-0.348	50	1	CBGF	
N[C@@]1(C(=O)O)C[C@]2(CCCN2)C[C@@H]1CCCB(O)O	1911572466	PSCPNUVNKVZTRE-DLOVCJGASA-N	270.138	-0.446	50	1	CBGF	
N[C@](CCCCB(O)O)(CCN1CCCC1)C(=O)O	170183271	YRMBZGSOBXTTAQ-GFCCVEGCSA-N	272.154	-0.103	50	1	CBGF	
C=C1[C@H]2O[C@@H](O)[C@H]3[C@@]1(O)C[C@@H](OC(C)=O)[C@@]3(CCl)O2	2356639684	ZTKRNEHDDSFTES-ZNSALQAWSA-N	290.699	-0.092	50	1	CBGF	
COC1=CC([N+](=O)[O-])=C/C(=C\NNC(=O)CC#N)C1=O	13122876	ZDDNUFAKIYLSQN-VOTSOKGWSA-N	278.224	-0.322	50	3	CBGF	
Nc1ncnc2c([C@@H]3O[C@H](CCl)[C@@H](O)[C@H]3O)n[nH]c12	5117713	YTYTYXVZBHJYMY-KSYZLYKTSA-N	285.691	-0.664	50	1	CBGF	
COC1=C/C(=C/NNC(=O)c2ccc(=O)[nH]n2)C=CC1=O	13118942	VYBMLPWGFAZMAD-BQYQJAHWSA-N	288.263	-0.443	50	3	CBGF	
N[C@@H](CC[P@](=O)(O)C[C@@H](Cl)C(=O)O)C(=O)O	49052480	FQUOPRSIELVFTB-UHNVWZDZSA-N	273.609	-0.249	50	1	CBGF	
C/C=C/C(C=O)=C\C=C\[C@H](O)[C@H](O)[C@@H]1O[C@H]1CO	40893792	VAEGPTFYQCVMTP-NJFVDAOMSA-N	254.282	-0.275	50	1	CBGF	
CSCC[C@@H]1NC(=O)/C(=C(\C)NNC(N)=O)C1=O	104031241	OBQWRVXICJJTTE-YXXZKMSWSA-N	272.330	-0.746	50	3	CBGF	
N[C@@]1(C(=O)O)CC2(CNC2)C[C@H]1CCCB(O)O	1911580878	NVZVPVLKMMZALE-KCJUWKMLSA-N	256.111	-0.979	50	1	CBGF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(N)=S	13555330	XZGWGXCCBLDZSI-JTQLQIEISA-N	280.353	-0.402	50	1	CBGF	
C[C@]1(CCl)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O	26161037	FKPMWHDUEDLOCA-CHKWXVPMSA-N	267.690	-0.576	50	1	CBGF	
CC(C)N1C[C@@H](O)C2=CC(=NNC(N)=O)C(=O)C=C21	1857580426	XZKVIDLLLOUTSS-LLVKDONJSA-N	264.285	-0.511	50	1	CBGF	
COC1=CC=C/C(=C\NNC(=O)C2=NNC(=O)[C@@H]2C)C1=O	100471050	PWKHXDDQJGBIAW-UQBZRGDZSA-N	290.279	-0.718	50	3	CBGF	
NNC(=O)CNc1ccc(N2CCOCC2)nc1	98085692	OOQMRALWSNOIKL-UHFFFAOYSA-N	251.290	-0.680	50	1	CBGF	
O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1ccccc1	170084304	BJXRITATJHJPJM-NSHDSACASA-N	276.101	-0.581	50	1	CBGF	
O=C(Cc1cccs1)N[C@@H](Cn1ccnn1)B(O)O	473131872	PSWYNOVFRBHORD-VIFPVBQESA-N	280.118	-0.921	50	1	CBGF