smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCn1ncnc1C(=O)NN	39065010	ACRPAIKKAHKSTQ-UHFFFAOYSA-N	155.161	-1.099	50	30	AAGC	
NNC(=O)N1CCNC1=O	39064512	AFEQWZSSIMFBHP-UHFFFAOYSA-N	144.134	-1.405	50	30	AAGC	
NNC(=O)c1cc(C(=O)NN)[nH]n1	218873999	XOAXKUJQRYTQRS-UHFFFAOYSA-N	184.159	-2.383	50	30	AAGC	
C#Cc1ccnc(F)c1B(O)O	197890136	XQVMKQOHZPGXFT-UHFFFAOYSA-N	164.932	-1.118	50	30	AAGC	
CC1[C@@H](C(=O)NN)[C@@H]1C(=O)NN	1036914	PXPOBFBMSHYEPH-QWWZWVQMSA-N	172.188	-2.152	50	30	AAGC	
CC(=O)N[C@]12C[C@@H]1C(=O)OC2=O	100205254	GWSZMLBLFAHPIW-CLZZGJSISA-N	169.136	-1.035	50	30	AAGC	
C#CB(O)O	196969239	QKBHVMBPNSNIHV-UHFFFAOYSA-N	69.856	-1.368	50	30	AAGC	
Cn1ncc(F)c1B(O)O	206055753	ATOITQRHQYCIHC-UHFFFAOYSA-N	143.914	-1.761	50	30	AAGC	
NC(=O)C[C@H]1NC(=O)OC1=O	100449606	CCYVHMOBPVGICA-UWTATZPHSA-N	158.113	-1.503	50	30	AAGC	
NNC(=O)[C@H]1CNCCO1	39064383	NNFVSMQKARJJKN-SCSAIBSYSA-N	145.162	-2.035	50	30	AAGC	
OB(O)c1cncc2[nH]ncc12	206065104	PFTNIIHWOVVHHT-UHFFFAOYSA-N	162.945	-1.362	50	30	AAGC	in-vitro
O=C1NC(=O)C(Cl)C(=O)N1	1668485	XDDWKERRJNWQIL-UHFFFAOYSA-N	162.532	-1.040	50	30	AAGC	in-vitro
COc1cc(B(O)O)cc(N)n1	198023978	SXZJQMUAVMVUBM-UHFFFAOYSA-N	167.961	-1.648	50	30	AAGC	
Cc1ncc(C(=O)NN)c(=O)[nH]1	5890854	XPOJDTNDWVIPQV-UHFFFAOYSA-N	168.156	-1.318	50	30	AAGC	
O=c1nc[nH]c2ccc(B(O)O)cc12	199022058	GCOFLWLXWDQSCQ-UHFFFAOYSA-N	189.967	-1.397	50	30	AAGC	
C[C@@H]1CN(C)C[C@@H](C(=O)NN)O1	307548957	MYKQBTACSHCKBA-RITPCOANSA-N	173.216	-1.305	50	30	AAGC	
NNC(=O)[C@@H](N)CC(=O)O	13373479	CIACKBGCPLLQLG-REOHCLBHSA-N	147.134	-2.222	50	30	AAGC	
NNC(=O)[C@@H]1C=NNC1=O	100216320	GDVRHFTYFXLDEU-REOHCLBHSA-N	142.118	-2.292	50	30	AAGC	
O=C1NCc2cc(B(O)O)ccc21	206059991	PHNVHDUWRDWRJL-UHFFFAOYSA-N	176.968	-1.390	50	30	AAGC	
NNC(=O)[C@H]1CSCN1	39064540	BHNQYDGVMUREET-GSVOUGTGSA-N	147.203	-1.361	50	30	AAGC	
O=C(O)c1cnccc1B(O)O	198023420	NEHBKZHSXGNCAJ-UHFFFAOYSA-N	166.929	-1.540	50	30	AAGC	
COc1cnc(B(O)O)cn1	198083072	AYDIUTZNBWTZKV-UHFFFAOYSA-N	153.934	-1.835	50	30	AAGC	
CCOc1ccc([B-](O)(O)O)nc1	216718123	FRNCAQBVBVGPDX-UHFFFAOYSA-N	183.980	-1.397	50	30	AAGC	
C[C@H]1CN(C)C[C@@H](C(=O)NN)O1	307548958	MYKQBTACSHCKBA-WDSKDSINSA-N	173.216	-1.305	50	30	AAGC	
NNC(=O)N=C(N)N	33506117	PMZBUASCJWNYKK-UHFFFAOYSA-N	117.112	-2.157	50	30	AAGC	
NNC(=O)c1cn2c(n1)CNCC2	39114281	ZIABZKLUJCKCPR-UHFFFAOYSA-N	181.199	-1.410	50	30	AAGC	
CC(=O)N[C@@]12C[C@@H]1C(=O)OC2=O	100205252	GWSZMLBLFAHPIW-FBCQKBJTSA-N	169.136	-1.035	50	30	AAGC	
COc1cccn(CC(=O)NN)c1=O	169164	FHIFPIJXVWWSMR-UHFFFAOYSA-N	197.194	-1.153	50	30	AAGC	
C[C@H]1[C@H](C(=O)NN)[C@@H]1C(=O)NN	239386671	PXPOBFBMSHYEPH-JANPFBAGSA-N	172.188	-2.152	50	30	AAGC	
O=C1CNC(=O)[C@H](Br)N1	238021446	QTKFQBGZIZGWJL-GSVOUGTGSA-N	193.000	-1.047	50	30	AAGC	
O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CCl	5132008	ZHVNVPHMOCWHHO-DPYQTVNSSA-N	198.602	-2.132	50	30	AAGC	
Cc1ccc(B(O)O)nn1	238530781	UBGBKYMFKRUGAM-UHFFFAOYSA-N	137.935	-1.535	50	30	AAGC	in-vitro
NNC(=O)[C@@H]1COCCO1	37393911	SBUPBLSDZSZQBG-BYPYZUCNSA-N	146.146	-1.608	50	30	AAGC	in-vitro
OB(O)c1cc(C2CC2)n[nH]1	206063335	QEZUMVHFNSKEIX-UHFFFAOYSA-N	151.962	-1.033	50	30	AAGC	
NCC[S@](=O)[S@](=O)CCN	223514992	ZTEDFKYBEBMZBT-AOOOYVTPSA-N	184.286	-1.684	50	30	AAGC	
C[C@@H](O)c1cncc(B(O)O)c1	307122239	VNSLQRFUKVYIHJ-RXMQYKEDSA-N	166.973	-1.185	50	30	AAGC	
C/C(CN)=N/NC(N)=O	4801990	WOCATSRKZVWDLR-CLTKARDFSA-N	130.151	-1.011	50	30	AAGC	
OB(O)c1ccc(F)nn1	238623418	APMNHUFDCQCKDW-UHFFFAOYSA-N	141.898	-1.705	50	30	AAGC	
NNC(=O)CN1CCNCC1	39113622	HYWRBIFTJTYRBZ-UHFFFAOYSA-N	158.205	-2.119	50	30	AAGC	
O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CCl	5178971	ZHVNVPHMOCWHHO-KVTDHHQDSA-N	198.602	-2.132	50	30	AAGC	
O=C1Cc2c(cccc2B(O)O)N1	238650807	IYARKFLIWOLYPJ-UHFFFAOYSA-N	176.968	-1.139	50	30	AAGC	
NNC(=O)c1nccnc1C(=O)NN	6584861	RFVTXCAFJYZICS-UHFFFAOYSA-N	196.170	-2.316	50	30	AAGC	
N#Cc1cccc(B(O)O)c1N	203757487	HCBQCTAFMHAHIT-UHFFFAOYSA-N	161.957	-1.180	50	30	AAGC	
NNC(=O)CN1CCNC(=O)C1	26476109	VJAISABWKFLIHL-UHFFFAOYSA-N	172.188	-2.592	50	30	AAGC	
N#CC1=C[C@@H](O)[C@@H](O)[C@@H](CO)O1	44167187	XEFNLUVAZWYCPL-FSDSQADBSA-N	171.152	-1.493	50	30	AAGC	
C[C@@H](O)COC(=O)NN	33605429	WBFZHJXKTITYLJ-GSVOUGTGSA-N	134.135	-1.033	50	30	AAGC	
NNC(=O)[C@@H]1CNCCO1	39064381	NNFVSMQKARJJKN-BYPYZUCNSA-N	145.162	-2.035	50	30	AAGC	
Cn1cnc(B(O)O)c1	196674186	OFMUVGASVDGYKV-UHFFFAOYSA-N	125.924	-1.900	50	30	AAGC	
O=Cc1ncccc1B(O)O	238629240	LAQBRFTWCVPLHC-UHFFFAOYSA-N	150.930	-1.426	50	30	AAGC	
NNC(=O)[C@H]1COCCO1	37393912	SBUPBLSDZSZQBG-SCSAIBSYSA-N	146.146	-1.608	50	30	AAGC	in-vitro
COC(=O)c1ccc(N)cc1B(O)O	725325631	MQWDGOZISHNGPZ-UHFFFAOYSA-N	194.983	-1.265	50	30	AAGC	
Cn1ncc(C#N)c1B(O)O	642881835	RATYCHUXMKRIRC-UHFFFAOYSA-N	150.934	-2.028	50	30	AAGC	
CC(=O)NCC(C#N)=C(N)N	205020229	VGNRLPOBBLUYJO-UHFFFAOYSA-N	154.173	-1.225	50	30	AAGC	
C[C@H]1NC(=O)[C@@](C)(OO)NC1=O	100281802	WUBWNNSOZNOAIJ-AWFVSMACSA-N	174.156	-1.173	50	30	AAGC	
CC(=O)N[C@]12C[C@H]1C(=O)OC2=O	100205256	GWSZMLBLFAHPIW-MHTLYPKNSA-N	169.136	-1.035	50	30	AAGC	
NNC(=O)[C@@H]1CSCN1	39064538	BHNQYDGVMUREET-VKHMYHEASA-N	147.203	-1.361	50	30	AAGC	
N=C(N)NNC(=O)/C=C/C(=O)O	4617649	VASJSXOERUPPSJ-OWOJBTEDSA-N	172.144	-1.859	50	30	AAGC	
OB(O)c1cocn1	216076354	UPVMUAJKHQHWNB-UHFFFAOYSA-N	112.881	-1.646	50	30	AAGC	
CCCOc1ccc([B-](O)(O)O)nc1	216638225	QQSVDXBRIGHFKC-UHFFFAOYSA-N	198.007	-1.007	50	30	AAGC	
CO[C@@]1(C(=O)NN)CCOC1	306885485	NPYOYFPGCNKGGE-LURJTMIESA-N	160.173	-1.218	50	30	AAGC	
N=C(N)NNC(=O)c1ccnc(N)c1	39119583	VXTAZRUAUNHEFO-UHFFFAOYSA-N	194.198	-1.208	50	30	AAGC	
COC(OC)(OC)C(=O)NN	95635219	OGXQWXYXAMXTRO-UHFFFAOYSA-N	164.161	-1.431	50	30	AAGC	in-vitro
CCC(=O)N/N=C(\N)C(=O)NN	39139394	RFBACMGHMLAVTH-UHFFFAOYSA-N	173.176	-2.225	50	30	AAGC	
C[C@]1(C(=O)NN)C[C@]1(C)C(=O)NN	4321700	YBFFOYGLVDIPID-RNFRBKRXSA-N	186.215	-1.618	50	30	AAGC	
NNC(=O)c1ncnc2nc[nH]c12	238563738	RGYOBLPIWGOBMK-UHFFFAOYSA-N	178.155	-1.044	50	30	AAGC	
OB(O)c1cnc2ocnc2c1	238656926	IJGMUCFVWVHOFJ-UHFFFAOYSA-N	163.929	-1.097	50	30	AAGC	
CO[C@]1(C(=O)NN)CCOC1	306885486	NPYOYFPGCNKGGE-ZCFIWIBFSA-N	160.173	-1.218	50	30	AAGC	
OB(O)c1cnc2n1CCCC2	238655022	JRZPNWYTFVJCGE-UHFFFAOYSA-N	165.989	-1.101	50	30	AAGC	
NNC(=O)[C@@H]1CC(=O)NN1	39064391	XQOQSGYHBQQVKS-REOHCLBHSA-N	144.134	-2.631	50	30	AAGC	
CC(=O)N[C@@]12C[C@H]1C(=O)OC2=O	100205255	GWSZMLBLFAHPIW-FFWSUHOLSA-N	169.136	-1.035	50	30	AAGC	
OB(O)c1cnn2c1COCC2	206095427	DMXUSLCRKYXDEU-UHFFFAOYSA-N	167.961	-1.907	50	30	AAGC	
Nc1cc(B(O)O)c(Cl)cn1	203801564	ZUIKTKPSFDZYIX-UHFFFAOYSA-N	172.380	-1.003	50	30	AAGC	
N[C@@H](CB(O)O)C(=O)O	195917421	VZWKSNBNZYZQBJ-REOHCLBHSA-N	132.912	-2.129	50	30	AAGC	
OB(O)c1cn[nH]n1	201554331	NXHSZPKFIIPEGZ-UHFFFAOYSA-N	112.885	-2.516	50	30	AAGC	
Nc1ccc(B(O)O)c(F)n1	221289849	QSFVGIFFWLUMOF-UHFFFAOYSA-N	155.925	-1.517	50	30	AAGC	
NNC(=O)c1n[nH]c(NN)n1	39136600	HOLZYXSFHLIWAQ-UHFFFAOYSA-N	157.137	-2.306	50	30	AAGC	
OB(O)c1cnn2cccnc12	238638176	KPYRTNGEKGNRRI-UHFFFAOYSA-N	162.945	-1.591	50	30	AAGC	
O=C=NCC(O)(O)O	38595368	JVUBSYFKKSKWSO-UHFFFAOYSA-N	119.076	-2.047	50	30	AAGC	
O=C1CCc2ncc(B(O)O)cc21	238654962	DQYJZRJRMOWWGJ-UHFFFAOYSA-N	176.968	-1.110	50	30	AAGC	
OCCCNc1ncc(B(O)O)cn1	198949465	XCVUTCBKLKURJQ-UHFFFAOYSA-N	197.003	-2.049	50	30	AAGC	
O=C1Cc2cccc(B(O)O)c2N1	238650500	CDZHFUWZHMKLEC-UHFFFAOYSA-N	176.968	-1.139	50	30	AAGC	
COC(=O)CNC(=O)NN	95347666	IOXCXNIIXBIOHC-UHFFFAOYSA-N	147.134	-1.668	50	30	AAGC	in-vitro
N#CC(C(N)=O)=C1NCCN1	196314836	QDSIVSDVRKATAG-UHFFFAOYSA-N	152.157	-1.600	50	30	AAGC	
Cn1cnc2cc(B(O)O)cnc21	231404708	NSGOLDOCTZQYTN-UHFFFAOYSA-N	176.972	-1.352	50	30	AAGC	
Cc1nnnn1CC(=O)NN	5669915	IWZSRFASOXDYPG-UHFFFAOYSA-N	156.149	-2.029	50	30	AAGC	
O[B-](O)(O)c1cccc2nccn12	216714876	IKKCFJNCNPXVPB-UHFFFAOYSA-N	178.964	-1.543	50	30	AAGC	
NCB(O)O	195519852	WUOQHMCGMRVENT-UHFFFAOYSA-N	74.876	-2.043	50	30	AAGC	
C[C@@H]1CN(C)C[C@H](C(=O)NN)O1	307439212	MYKQBTACSHCKBA-PHDIDXHHSA-N	173.216	-1.305	50	30	AAGC	
Cc1ncc(B(O)O)n1C	197885168	BDDKQPMDNDUVJC-UHFFFAOYSA-N	139.951	-1.592	50	30	AAGC	in-vitro
N#Cc1ncc(B(O)O)s1	197995889	PAVOVVZTACKJIQ-UHFFFAOYSA-N	153.959	-1.305	50	30	AAGC	
Cc1ncc(B(O)O)cc1N	206064792	UAJYYZIQGVZYLU-UHFFFAOYSA-N	151.962	-1.348	50	30	AAGC	
Nc1nc(Cl)ccc1B(O)O	238652331	BGAGWTAVFUMJJR-UHFFFAOYSA-N	172.380	-1.003	50	30	AAGC	
O=C1Cc2[nH]c(=O)[nH]c2C(=O)O1	100095912	NMXZCDVGYFGKOA-UHFFFAOYSA-N	168.108	-1.058	50	30	AAGC	
NNC(=O)CON	114668353	GNGSFAPPPPRVQN-UHFFFAOYSA-N	105.097	-2.133	50	30	AAGC	
NNC(=O)CCN1CC1	1871837	KVCKATMJOYTDQQ-UHFFFAOYSA-N	129.163	-1.318	50	30	AAGC	
O=C1COc2cc(B(O)O)ccc2N1	228937861	YITYHJNEYNDPRS-UHFFFAOYSA-N	192.967	-1.303	50	30	AAGC	
Cc1nnc(C(=O)NN)o1	39064170	OMLPGKZFCPAQNC-UHFFFAOYSA-N	142.118	-1.018	50	30	AAGC	
NNC(=O)[C@@H]1CN2CCC[C@@H]2CO1	98209730	VKAKOUNSPUFPLF-RQJHMYQMSA-N	185.227	-1.161	50	30	AAGC	in-vitro
NCC[S@](=O)[S@@](=O)CCN	223515039	ZTEDFKYBEBMZBT-NXEZZACHSA-N	184.286	-1.684	50	30	AAGC	
C[C@H](O)c1ccc(B(O)O)cn1	205261733	WVNCMNXSDWSRLK-YFKPBYRVSA-N	166.973	-1.185	50	30	AAGC	
NCc1cc(B(O)O)cnc1N	238627567	VRUIEOFEULMMBA-UHFFFAOYSA-N	166.977	-2.198	50	30	AAGC	
CC(=O)N1CC(OCC(=O)NN)C1	399565489	CLHGKUISIGCADG-UHFFFAOYSA-N	187.199	-1.776	50	30	AAGC	
CS(=O)(=O)N1CC[C@@H]1C(=O)NN	213691025	CTHGKCQAQKAWDO-SCSAIBSYSA-N	193.228	-1.990	50	30	AAGC	
Nc1cc(B(O)O)cnc1F	206064753	WGTHBOXEAJNVPE-UHFFFAOYSA-N	155.925	-1.517	50	30	AAGC	
CS(=O)(=O)CC(=O)NN	39136528	GBHOVUCEBYYZLL-UHFFFAOYSA-N	152.175	-1.979	50	30	AAGC	in-vitro
NNC(=O)[C@@H]1CC[C@H](CO)O1	82464806	WTAABXICBKSAEX-UHNVWZDZSA-N	160.173	-1.484	50	30	AAGC	
CN(C)c1nc(B(O)O)cs1	199487704	YRECVFCXRRTYRT-UHFFFAOYSA-N	172.018	-1.111	50	30	AAGC	
NNC(=O)CCNCCC(=O)NN	1605228	PMTZRCXZAULERP-UHFFFAOYSA-N	189.219	-2.664	50	30	AAGC	
N[C@H](CB(O)O)C(=O)O	200988540	VZWKSNBNZYZQBJ-UWTATZPHSA-N	132.912	-2.129	50	30	AAGC	
NNC(=O)Cc1cnc[nH]1	39132777	HUTOFGUZEBJOFK-UHFFFAOYSA-N	140.146	-1.058	50	30	AAGC	
C[C@@H]1NC(=O)[C@](C)(OO)NC1=O	100281798	WUBWNNSOZNOAIJ-DZSWIPIPSA-N	174.156	-1.173	50	30	AAGC	
OB(O)c1ccc2cnnn2c1	306451633	DEHLOPRDMHTENP-UHFFFAOYSA-N	162.945	-1.591	50	30	AAGC	
O=C1CNC(=O)[C@@H](Br)N1	238041215	QTKFQBGZIZGWJL-VKHMYHEASA-N	193.000	-1.047	50	30	AAGC	
CCn1cc(B(O)O)nn1	238293464	UQGLWYTWRFNNRF-UHFFFAOYSA-N	140.939	-2.022	50	30	AAGC	
NC(CO)(CO)CCl	34411850	LVDBGVORNUCUHJ-UHFFFAOYSA-N	139.582	-1.093	50	30	AAGC	
Cc1c(C(=O)NN)nnn1C	299805509	RCFWJNKRSMGTHY-UHFFFAOYSA-N	155.161	-1.273	50	30	AAGC	
Nc1cc(B(O)O)cnc1N	238596173	NCOBGIUBGQELBV-UHFFFAOYSA-N	152.950	-2.074	50	30	AAGC	
Cc1cc(B(O)O)cnn1	306211372	JMFIZDLMQQVPLB-UHFFFAOYSA-N	137.935	-1.535	50	30	AAGC	
C[C@H]1CN(C)C[C@H](C(=O)NN)O1	307548956	MYKQBTACSHCKBA-NTSWFWBYSA-N	173.216	-1.305	50	30	AAGC	
NNC(=O)[C@@H]1CCNC1	69635742	CVOILPBIXVGJPA-SCSAIBSYSA-N	129.163	-1.414	50	30	AAGC	
O=C(O)CN1CC(=O)OC(=O)C1	100509483	FHSPYXCBYKGRQZ-UHFFFAOYSA-N	173.124	-1.544	50	30	AAGC	
O=C1NCc2c(B(O)O)cccc21	200824156	LDRHIAVTCMPJDH-UHFFFAOYSA-N	176.968	-1.390	50	30	AAGC	
NNC(=O)/C=C\C(=O)O	39333703	FOWAVPREFGTTQS-UPHRSURJSA-N	130.103	-1.383	50	30	AAGC	
COc1cc(N(C)C)ncc1B(O)O	197989974	NEKJUWAYMREFEB-UHFFFAOYSA-N	196.015	-1.164	50	30	AAGC	
Cc1cc(C(=O)O)c(B(O)O)cn1	238524812	VKFNWNUHMKLKKG-UHFFFAOYSA-N	180.956	-1.232	50	30	AAGC	
Cn1ccc(C(=O)NN)cc1=O	36963046	MTMSVCHXICINDR-UHFFFAOYSA-N	167.168	-1.011	50	30	AAGC	
O=C1O[C@H]([C@@H](O)CCl)C(=O)C1=O	39055202	MWGHCIMLVHHKJH-JLAZNSOCSA-N	192.554	-1.350	50	30	AAGC	
COC(=O)C(=O)OC(=O)C(=O)OC	100388275	JKFKZGGSAYSSBN-UHFFFAOYSA-N	190.107	-1.598	50	30	AAGC	
C/C(NN)=C(\C#N)C(=O)NN	96347515	BBZQZIPMLWQZEH-ARJAWSKDSA-N	155.161	-1.763	50	30	AAGC	
O=CN(C=O)N(C=O)C=O	100083811	NODMXZGWWULGLE-UHFFFAOYSA-N	144.086	-1.869	50	30	AAGC	
OB(O)c1cnc2c(c1)NCCO2	642881837	RJXBDDXNHNNFLD-UHFFFAOYSA-N	179.972	-1.434	50	30	AAGC	
CN1CCN(C(=O)NN)CC1	20216506	TUXFLPICTVEGND-UHFFFAOYSA-N	158.205	-1.183	50	30	AAGC	in-vitro
C[C@H](O)COC(=O)NN	33605431	WBFZHJXKTITYLJ-VKHMYHEASA-N	134.135	-1.033	50	30	AAGC	
NNC(=O)c1nccnn1	39063774	YHMZMHSTHRUTCD-UHFFFAOYSA-N	139.118	-1.525	50	30	AAGC	
COc1ccc([B-](O)(O)O)nc1	199593193	RXIOHOWLEKQBSX-UHFFFAOYSA-N	169.953	-1.787	50	30	AAGC	in-vitro
OB(O)c1cnc(-n2cccc2)nc1	198019845	DUWCXRBXFPOXIU-UHFFFAOYSA-N	188.983	-1.053	50	30	AAGC	
CS(=O)(=O)N1CC[C@H]1C(=O)NN	213691078	CTHGKCQAQKAWDO-BYPYZUCNSA-N	193.228	-1.990	50	30	AAGC	
O=C1N[C@@H](CO)C(=O)O1	77313003	KVUIJQRUDVLWAI-REOHCLBHSA-N	131.087	-1.386	50	30	AAGC	in-vitro
COC(=O)c1cc(O)cc(B(O)O)c1	206079670	JYTCXJZHDIIGBZ-UHFFFAOYSA-N	195.967	-1.141	50	30	AAGC	
NCc1cncc(B(O)O)c1	238570677	NKPJPLIAIHOUHV-UHFFFAOYSA-N	151.962	-1.780	50	30	AAGC	
NNC(=O)[C@H](N)CC(=O)O	13373480	CIACKBGCPLLQLG-UWTATZPHSA-N	147.134	-2.222	50	30	AAGC	
O=Cc1cocc1B(O)O	197279594	DZOLXFPOADVPCM-UHFFFAOYSA-N	139.903	-1.228	50	30	AAGC	
O=S1(=O)CC=C(B(O)O)CC1	238607118	OLFCRRPUVYDLFD-UHFFFAOYSA-N	176.002	-1.257	50	30	AAGC	
C[C@@H]1NC(=O)[C@@](C)(OO)NC1=O	100281803	WUBWNNSOZNOAIJ-BBIVZNJYSA-N	174.156	-1.173	50	30	AAGC	
CC(C)(N)c1ncc(B(O)O)cn1	238156273	IRPHXKATFDNVPV-UHFFFAOYSA-N	181.004	-1.650	50	30	AAGC	
NNC(=O)[C@H]1CC(=O)NN1	39064389	XQOQSGYHBQQVKS-UWTATZPHSA-N	144.134	-2.631	50	30	AAGC	
COC(C)(C)O[Si](O)(O)O	219348087	YNLCUIFJJUKNLY-UHFFFAOYSA-N	168.221	-1.202	50	30	AAGC	
NCC[S@@](=O)[S@](=O)CCN	223515083	ZTEDFKYBEBMZBT-UWVGGRQHSA-N	184.286	-1.684	50	30	AAGC	
NNC(=O)[C@H]1C=NNC1=O	100216322	GDVRHFTYFXLDEU-UWTATZPHSA-N	142.118	-2.292	50	30	AAGC	
NNC(=O)c1cc[nH]c(=O)n1	95930681	HXROEOIPDHNEQF-UHFFFAOYSA-N	154.129	-1.627	50	30	AAGC	
NNC(=O)c1c[nH]nc1N	39118750	VMBCBLRIXKWCLY-UHFFFAOYSA-N	141.134	-1.405	50	30	AAGC	
C[C@H]1NC(=O)[C@](C)(OO)NC1=O	100281795	WUBWNNSOZNOAIJ-CVYQJGLWSA-N	174.156	-1.173	50	30	AAGC	
OB(O)c1ccc(F)nc1O	238623386	VXJACNDAVTVCGE-UHFFFAOYSA-N	156.909	-1.394	50	30	AAGC	
Cc1ncc(B(O)O)o1	306437336	JRCJCENZXCFGQM-UHFFFAOYSA-N	126.908	-1.337	50	30	AAGC	
Cn1cc(C(=O)NN)c(N)n1	39065006	MJNTUHVCYAEWHP-UHFFFAOYSA-N	155.161	-1.394	50	30	AAGC	
O=C1OC(=O)[C@@H]2CS(=O)(=O)C[C@H]12	196691399	WHPAZJMXEISDBJ-ZXZARUISSA-N	190.176	-1.269	50	30	AAGC	
CN1Cc2c(B(O)O)cccc2C1=O	238355501	TYOLDJNSYRECML-UHFFFAOYSA-N	190.995	-1.048	50	30	AAGC	
COC(=O)c1cc(C)c(B(O)O)cn1	238348548	GQIHPOWGMOAAJD-UHFFFAOYSA-N	194.983	-1.144	50	30	AAGC	
OB(O)c1cccc(-n2ccnn2)c1	206057022	XOTFGVFHKWJXGT-UHFFFAOYSA-N	188.983	-1.053	50	30	AAGC	
C[C@H](O)c1cncc(B(O)O)c1	307122240	VNSLQRFUKVYIHJ-YFKPBYRVSA-N	166.973	-1.185	50	30	AAGC	
NNC(=O)C/C(N)=N/O	4277542	RNQBZKQTTCGQEF-UHFFFAOYSA-N	132.123	-1.887	50	30	AAGC	
Cc1ccc(B(O)O)c(=O)n1C	223998141	NWPRZOPXLBPZCK-UHFFFAOYSA-N	166.973	-1.626	50	30	AAGC	
COc1cc(B(O)O)sn1	307153636	CNKSRAACQREZFL-UHFFFAOYSA-N	158.975	-1.169	50	30	AAGC	
CC(C)(O)c1ncc(B(O)O)cn1	238195766	PZRBDMOYZYHVGV-UHFFFAOYSA-N	181.988	-1.616	50	30	AAGC	
CCOC(=O)c1cc(B(O)O)ccn1	198024098	RUURJSHMPFVDQC-UHFFFAOYSA-N	194.983	-1.062	50	30	AAGC	
C[C@@H](O)c1ccc(B(O)O)cn1	205261718	WVNCMNXSDWSRLK-RXMQYKEDSA-N	166.973	-1.185	50	30	AAGC	
O=C1N[C@H](CO)C(=O)O1	100527794	KVUIJQRUDVLWAI-UWTATZPHSA-N	131.087	-1.386	50	30	AAGC	
OB(O)c1cnco1	199179435	JWGQBMGNJNEKIB-UHFFFAOYSA-N	112.881	-1.646	50	30	AAGC	in-vitro
NNC(=O)Cc1cc(=O)[nH]c(=O)[nH]1	37389155	YNNSCUVYSHFQKF-UHFFFAOYSA-N	184.155	-2.404	50	30	AAGC	in-vitro
CCn1nc(C)cc1B(O)O	206063523	QENRYSYSLKAJJT-UHFFFAOYSA-N	153.978	-1.109	50	30	AAGC	
NNC(=O)[C@H]1CCNC1	69635744	CVOILPBIXVGJPA-BYPYZUCNSA-N	129.163	-1.414	50	30	AAGC	
Cn1ncnc1C(=O)NN	39064021	XGGCMWXZFSLNMT-UHFFFAOYSA-N	141.134	-1.581	50	30	AAGC	
NNC(=O)c1nnn[nH]1	87440379	ZQMQZFYZVHJLQA-UHFFFAOYSA-N	128.095	-2.197	50	30	AAGC	
OB(O)c1ccncc1O	198024134	PCEHDQYNRQGNAU-UHFFFAOYSA-N	138.919	-1.533	50	30	AAGC