smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
NNC(=O)c1nc[nH]c1[N+](=O)[O-]	4715196	UWJRGWGGYUHUEL-UHFFFAOYSA-N	171.116	-1.079	50	40	AAGB	
O=C/C=C/B(O)O	195962810	ZRTVIRCPEJMMTN-OWOJBTEDSA-N	99.882	-1.247	50	40	AAGB	
N#C/C(=C/N)C(N)=O	104340307	FRBZBJHKHSVFNK-IWQZZHSRSA-N	111.104	-1.162	50	40	AAGB	
NNC(=S)NNC(N)=O	5410005	PXUKBWGCLSOGGR-UHFFFAOYSA-N	149.179	-2.093	50	40	AAGB	
NNC(=O)[C@@H]1Cc2cncn2C(=O)N1	1404754	KUDOGMHCBKSBGW-YFKPBYRVSA-N	195.182	-1.645	50	40	AAGB	
C[C@H](CO)OC(=O)NN	1670581	CEYVTAKCTADALZ-GSVOUGTGSA-N	134.135	-1.033	50	40	AAGB	
C[C@H](C(=O)NN)[C@@H](O)C(C)(C)O	5064377	POAUGNQWOPKZRO-CRCLSJGQSA-N	176.216	-1.256	50	40	AAGB	
CC(=O)NN[C@H]1CCS(=O)(=O)C1	5613296	JVGSOLKCFAEIEU-LURJTMIESA-N	192.240	-1.186	50	40	AAGB	
OB(O)c1cnn([C@H]2CCOC2)c1	306880237	KNDRKBDRSLTBPA-ZETCQYMHSA-N	181.988	-1.476	50	40	AAGB	
Cn1cc([N+](=O)[O-])c(C(=O)NN)n1	2283694	FDNHAKFWMLAFFD-UHFFFAOYSA-N	185.143	-1.068	50	40	AAGB	
NNC(=O)NNC(=O)c1ccncc1	1717611	TUGCIDGJMITQDM-UHFFFAOYSA-N	195.182	-1.101	50	40	AAGB	
NNC(=O)c1cnc(C(=O)NN)cn1	3171538	LXQZQVKROBHIAD-UHFFFAOYSA-N	196.170	-2.316	50	40	AAGB	
CC(/C=N/NC(=N)N)=N\NC(N)=O	16923516	RHTWEPBSGTWFMK-YCRYFRDGSA-N	185.191	-1.501	50	40	AAGB	
N#C/C(C(N)=O)=C1/NCCO1	34783386	GYJUPLPULOMMAQ-GQCTYLIASA-N	153.141	-1.173	50	40	AAGB	
NNC(=O)Cc1cc[nH]n1	6161468	SSITUPYZZXZPCE-UHFFFAOYSA-N	140.146	-1.058	50	40	AAGB	in-vitro
NC(=O)NNC(N)=S	5500634	NCXADAULCYRZML-UHFFFAOYSA-N	134.164	-1.597	50	40	AAGB	in-vitro
CC(C)NC(=S)NNC(=O)CO	71289331	WQVIRKMUGBRVHN-UHFFFAOYSA-N	191.256	-1.118	50	40	AAGB	
CC(C)(O)c1ccncc1B(O)O	169969275	LDYHASLAANQOHU-UHFFFAOYSA-N	181.000	-1.011	50	40	AAGB	
C/C(CC(=O)NN)=N\N	16136708	KHYNWJPNKNTZKA-XVNBXDOJSA-N	130.151	-1.299	50	40	AAGB	
NNC(=O)CCNCCCO	19736848	MXSPUYMYCPWSAT-UHFFFAOYSA-N	161.205	-1.662	50	40	AAGB	
[O-][n+]1ccc(B(O)O)cc1	238629631	RILKXYQKLBJJFX-UHFFFAOYSA-N	138.919	-2.000	50	40	AAGB	
Cc1c(C(=O)NN)no[n+]1[O-]	1082446	MCSNAXPUEZZHNA-UHFFFAOYSA-N	158.117	-1.780	50	40	AAGB	
C[C@]1(/C=N\NC(N)=O)NC(=O)NC1=O	17284487	WBUPSMHSDYRXMK-WNGQPZJSSA-N	199.170	-1.761	50	40	AAGB	
Nc1c[nH]c2ncc(B(O)O)cc12	238594091	GQXYFBFQICFHFQ-UHFFFAOYSA-N	176.972	-1.175	50	40	AAGB	
NNC(=O)Cc1nnn[nH]1	90613053	TWKUAKLZOIABHJ-UHFFFAOYSA-N	142.122	-2.268	50	40	AAGB	in-vitro
NNC(=O)CN1C(=O)CCC1=O	70153015	MNNRBXYHXGBLLR-UHFFFAOYSA-N	171.156	-1.875	50	40	AAGB	
CNC(=S)NNC(=O)COC	6145195	QUCDOEGYMCHOIY-UHFFFAOYSA-N	177.229	-1.242	50	40	AAGB	
C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C#N	104254610	QGUVADJMJDAWML-KVTDHHQDSA-N	161.157	-2.027	50	40	AAGB	
NNC(=O)C(=O)NCc1ccccn1	36948246	UPSNXGUPNZQFPG-UHFFFAOYSA-N	194.194	-1.312	50	40	AAGB	
NNC(=O)C[C@@H](N)C(N)=O	5830125	GSNPFWLOYPKKLE-UWTATZPHSA-N	146.150	-2.821	50	40	AAGB	
N/C(=N/NC=O)N[N+](=O)[O-]	5975455	WJSQTDWNQAHDHP-UHFFFAOYSA-N	147.094	-2.257	50	40	AAGB	
NC(=O)C(Br)C(N)=O	39439204	KDBUUJSOUXNTOE-UHFFFAOYSA-N	180.989	-1.280	50	40	AAGB	
OB(O)c1ccc(O)c(O)c1	200990630	BCWYQMRVLHIWQV-UHFFFAOYSA-N	153.930	-1.222	50	40	AAGB	
NNC(=O)/C=C/C(=O)NN	17014094	SNVRDQORMVVQBI-OWOJBTEDSA-N	144.134	-2.478	50	40	AAGB	
N#CSC(N)(N)N	19325610	WTHMPFIIEXIALV-UHFFFAOYSA-N	118.165	-1.312	50	40	AAGB	
CN(C)c1ccncc1B(O)O	198477734	DHFNMDMVAIBNTM-UHFFFAOYSA-N	165.989	-1.173	50	40	AAGB	
O=CNN[C@@H]1CS(=O)(=O)C[C@H]1O	217398028	NYOBTHHAJJCKOF-RFZPGFLSSA-N	194.212	-2.605	50	40	AAGB	
CN(C)c1ncccc1B(O)O	206052870	RYQGVCOKQNEMIP-UHFFFAOYSA-N	165.989	-1.173	50	40	AAGB	
NNC(=O)[C@H]1CC[C@H]1C(=O)NN	16956296	NIXUNPFEGITRBU-ZXZARUISSA-N	172.188	-2.008	50	40	AAGB	
NNC(=O)[C@H]1CC[C@@H]1C(=O)NN	1729010	NIXUNPFEGITRBU-IMJSIDKUSA-N	172.188	-2.008	50	40	AAGB	
NNC(=O)c1[nH]ncc1[N+](=O)[O-]	18166902	JJQIXMHAWQODPK-UHFFFAOYSA-N	171.116	-1.079	50	40	AAGB	
COCCCNCCC(=O)NN	19736865	GYBZCMULVAQARB-UHFFFAOYSA-N	175.232	-1.008	50	40	AAGB	
NNC(=O)CCN1CCOCC1	19736843	DHHXMRKFJWOESU-UHFFFAOYSA-N	173.216	-1.301	50	40	AAGB	in-vitro
C[C@@H](C(=O)NN)[C@@H](O)C(C)(C)O	5064378	POAUGNQWOPKZRO-RFZPGFLSSA-N	176.216	-1.256	50	40	AAGB	
NNC(=O)C[C@H]1COCCO1	675082372	ZEAQJFQRFWNDNE-YFKPBYRVSA-N	160.173	-1.218	50	40	AAGB	
CC(=O)NCB(O)O	170084967	NMDBCQJRADLOIC-UHFFFAOYSA-N	116.913	-1.866	50	40	AAGB	in-vitro
COc1nc(N)ccc1B(O)O	206051670	GJQSICNHNLNERT-UHFFFAOYSA-N	167.961	-1.648	50	40	AAGB	
NNC(=O)C1=NO[C@@H](CO)C1	34929316	JWWBKYAWLFVRQD-GSVOUGTGSA-N	159.145	-1.887	50	40	AAGB	
N[C@@H](Cc1ccc(O)c(O)c1)B(O)O	218524733	QNRBUEVWLHGTEK-QMMMGPOBSA-N	196.999	-1.020	50	40	AAGB	
C[C@@H](O)[C@H](O)C(=O)NN	1769559	XFRHTZHQFWFSDQ-GBXIJSLDSA-N	134.135	-2.282	50	40	AAGB	
NNC(=O)NC1CCNCC1	68591059	OZWJJXROCBVECR-UHFFFAOYSA-N	158.205	-1.089	50	40	AAGB	in-vitro
Cn1cc(B(O)O)cc1C#N	642882584	PCPBQSVFQHSPJI-UHFFFAOYSA-N	149.946	-1.423	50	40	AAGB	
OB(O)c1nccs1	169917553	JWUGKJKBCKJFOU-UHFFFAOYSA-N	128.949	-1.177	50	40	AAGB	
O=CC1=C(O)[C@H](O)[C@H](O)C(=O)O1	1560407541	OKTLXXKKKWAWDK-WHFBIAKZSA-N	174.108	-1.767	50	40	AAGB	
CC(=O)NNC(=O)c1nonc1N	2227534	SSSRCJALLBFLCA-UHFFFAOYSA-N	185.143	-1.567	50	40	AAGB	
N#C/C(=C\N)C(N)=O	17286555	FRBZBJHKHSVFNK-HNQUOIGGSA-N	111.104	-1.162	50	40	AAGB	
Cc1c(/C=N\NC=O)[nH]c(=O)[nH]c1=O	17425038	VVAPJTOXTSWGGP-WAPJZHGLSA-N	196.166	-1.548	50	40	AAGB	
NNC(=O)[C@@H]1CCC(=O)N1	4591203	UVODKQNEOJXKPD-VKHMYHEASA-N	143.146	-1.745	50	40	AAGB	in-vitro
C[C@@]1(C(=O)NN)CCNC1=O	1119295972	KCXDLSKRRTVSCC-ZCFIWIBFSA-N	157.173	-1.498	50	40	AAGB	
NNC(=O)C[C@H](N)C(=O)O	1566865	YIEJWMCKVBZQLD-REOHCLBHSA-N	147.134	-2.222	50	40	AAGB	
NC(=O)NN=CC[N+](=O)[O-]	245238929	CQITXDSVOCBJNL-UHFFFAOYSA-N	146.106	-1.083	50	40	AAGB	
NNC(=O)CSCC(=O)NN	1747663	CYCRXXDVTXKJSD-UHFFFAOYSA-N	178.217	-2.301	50	40	AAGB	
C[C@H](O)[C@H](O)C(=O)NN	1769557	XFRHTZHQFWFSDQ-HRFVKAFMSA-N	134.135	-2.282	50	40	AAGB	
NNC(=O)C(=O)NCc1ccncc1	36948138	YGEQJEDXTQFPDX-UHFFFAOYSA-N	194.194	-1.312	50	40	AAGB	
CS(=O)(=O)OOS(C)(=O)=O	90210958	XJPAEZVERBCSTJ-UHFFFAOYSA-N	190.198	-1.146	50	40	AAGB	
CCNC(=O)c1ccc(B(O)O)cn1	204058985	KPFXJXXKUBFCRT-UHFFFAOYSA-N	193.999	-1.489	50	40	AAGB	
C[C@H](CO)c1ccc(B(O)O)cn1	169748363	UGEQHBKYUPTOPV-ZCFIWIBFSA-N	181.000	-1.143	50	40	AAGB	
C[C@@]1(C(=O)NN)C[C@@H]1C(=O)NN	1042146	VQKQFRZEWUASTJ-AWFVSMACSA-N	172.188	-2.008	50	40	AAGB	
Cn1nc(C(=O)O)cc1C(=O)NN	2537660	FHRCZPZYNNBORG-UHFFFAOYSA-N	184.155	-1.278	50	40	AAGB	
COC(=O)NNC(=O)C(=O)NN	223812543	ZDEUIVRBYXOBAJ-UHFFFAOYSA-N	176.132	-2.637	50	40	AAGB	
OB(O)c1c[nH]cn1	169748046	GUSNYROLFJGBCT-UHFFFAOYSA-N	111.897	-1.911	50	40	AAGB	in-vitro
CN(C)NC(=O)C[C@@H](N)C(=O)O	5599736	QWFRASPVRBYWJT-SCSAIBSYSA-N	175.188	-1.619	50	40	AAGB	
N#C/C(N)=C(C#N)\N=C/NCCO	104310560	BSQITYQYNFVRMN-VOTSOKGWSA-N	179.183	-1.186	50	40	AAGB	
C[C@H](C(=O)NN)N(C)C	30769429	RIULNBQLPRQFCZ-SCSAIBSYSA-N	131.179	-1.074	50	40	AAGB	
NNC(=O)[C@H]1CCNNC1=O	3882992	VLVYSIGLXIKTGG-GSVOUGTGSA-N	158.161	-2.383	50	40	AAGB	
O=C[C@@H](Cl)[C@@H](O)[C@H](O)[C@H](O)CO	36532540	RBEGMPAFDRYYIG-KVTDHHQDSA-N	198.602	-2.132	50	40	AAGB	in-vitro
OB(O)c1cnn(C2CCNCC2)c1	221582832	SABFWQNCNPPKAL-UHFFFAOYSA-N	195.031	-1.513	50	40	AAGB	in-vitro
NC(=O)NNC(=O)NNC(N)=O	95660831	XVOXGCGTHBLVCR-UHFFFAOYSA-N	176.136	-2.548	50	40	AAGB	
COc1cnc(F)c(B(O)O)c1	169748190	GUGFLRVPERPDJR-UHFFFAOYSA-N	170.936	-1.091	50	40	AAGB	in-vitro
Cn1nc(C(=O)NN)c(=O)[nH]c1=O	1690464	GTCCGUWKVOJWEH-UHFFFAOYSA-N	185.143	-2.928	50	40	AAGB	
OB(O)c1ccno1	169993976	LSJYGHCORMEKKB-UHFFFAOYSA-N	112.881	-1.646	50	40	AAGB	in-vitro
NNC(=O)Cn1cc([N+](=O)[O-])cn1	2388724	WDSPWPGPVBGQOS-UHFFFAOYSA-N	185.143	-1.219	50	40	AAGB	
NC(=O)N(N)CCO	1600639	WUTAIVZRWCBPOR-UHFFFAOYSA-N	119.124	-1.767	50	40	AAGB	
CC(C)[C@@H](N)B(O)O	195762775	AIUDHUUVWREDAS-SCSAIBSYSA-N	116.957	-1.018	50	40	AAGB	
NNC(=O)c1cc(N)c(=O)[nH]n1	1501123	RPKCIMFPZYSLDB-UHFFFAOYSA-N	169.144	-2.044	50	40	AAGB	
Cn1ncc(C(=O)NN)c1CO	408715791	DSAYUCJCMAUQMN-UHFFFAOYSA-N	170.172	-1.484	50	40	AAGB	
N=C(NNC(N)=O)N[N+](=O)[O-]	4984219	UPSQGQONXHUTEE-UHFFFAOYSA-N	162.109	-2.125	50	40	AAGB	
O=CNN[C@@H]1CS(=O)(=O)C[C@@H]1O	217398110	NYOBTHHAJJCKOF-UHNVWZDZSA-N	194.212	-2.605	50	40	AAGB	
NNC(=O)c1cccc(C(=O)NN)n1	27662	DDOVHJODVHQLCS-UHFFFAOYSA-N	195.182	-1.711	50	40	AAGB	
COC(=O)c1ccc(B(O)O)nc1	196314853	QGIWASZBVWWROK-UHFFFAOYSA-N	180.956	-1.452	50	40	AAGB	
Cn1cncc1B(O)O	169974737	DLUBTALXEVEGHN-UHFFFAOYSA-N	125.924	-1.900	50	40	AAGB	
NNC(=O)CNC[C@H]1CCCO1	22538867	DFZKILBMLBYOSX-ZCFIWIBFSA-N	173.216	-1.255	50	40	AAGB	
NC(=O)N/N=C/C[N+](=O)[O-]	100365545	CQITXDSVOCBJNL-ORCRQEGFSA-N	146.106	-1.083	50	40	AAGB	
C[C@@]1(C(=O)NN)C[C@H]1C(=O)NN	1042144	VQKQFRZEWUASTJ-BBIVZNJYSA-N	172.188	-2.008	50	40	AAGB	
Cn1nnnc1C(=O)NN	218733786	WUUBXYMUVNEHPI-UHFFFAOYSA-N	142.122	-2.186	50	40	AAGB	
COc1ccc(C(N)=O)cc1B(O)O	169994263	NVZRRVKTPGPRHU-UHFFFAOYSA-N	194.983	-1.526	50	40	AAGB	
COC[C@H](O)CCC(=O)NN	2226524	LSILAIIMJLAFMG-RXMQYKEDSA-N	162.189	-1.236	50	40	AAGB	
NNC(=O)c1cccc(NN)n1	3887392	PYRUFDXVYXVLMD-UHFFFAOYSA-N	167.172	-1.029	50	40	AAGB	in-vitro
NNC(=O)[C@@H](O)[C@@H](O)[C@H](O)CO	4722017	GQRGREOAXWDDQQ-UZBSEBFBSA-N	180.160	-3.949	50	40	AAGB	in-vitro
CC(=O)N[C@@H](CCS)C(=O)NN	14981982	CRMPEIJSRPNMRH-YFKPBYRVSA-N	191.256	-1.199	50	40	AAGB	
NC(=O)N/N=C\c1cc(=O)[nH]c(=O)[nH]1	17419691	OOESPNWBLCLGOI-WAPJZHGLSA-N	197.154	-1.935	50	40	AAGB	
CN(C)C(=O)c1ccc(B(O)O)cn1	198639911	HMQGEHKXJDINOL-UHFFFAOYSA-N	193.999	-1.537	50	40	AAGB	
N#C[C@H](CC(=O)NN)C(=O)NN	1600598	NPGJUHZOWHIJLX-VKHMYHEASA-N	171.160	-2.504	50	40	AAGB	
NNC(=O)C(=O)NC[C@@H]1CCCO1	4525756	AMEUDDRNCYCYCJ-YFKPBYRVSA-N	187.199	-1.729	50	40	AAGB	
CCOC(=O)c1ncc(B(O)O)cn1	169747369	WDNYPLNFDMATHS-UHFFFAOYSA-N	195.971	-1.667	50	40	AAGB	
CCN(CC)C(=O)C(=O)NN	36948154	KIHLTOMYTLZHOE-UHFFFAOYSA-N	159.189	-1.155	50	40	AAGB	
OB(O)c1cncc(B(O)O)c1	169843301	NZUCYVVWSUZTQZ-UHFFFAOYSA-N	166.738	-3.559	50	40	AAGB	
CN(C)C(=O)c1cncc(B(O)O)c1	212155563	VBABYPOKPONQAR-UHFFFAOYSA-N	193.999	-1.537	50	40	AAGB	
NNC(=O)c1ccc(C(=O)NN)o1	1504191	NAOBCGXDNBUEJF-UHFFFAOYSA-N	184.155	-1.513	50	40	AAGB	in-vitro
NNC(=O)[C@H]1C[C@@H]1C(=O)NN	2572333	SCWLBXZTXMYTLF-HRFVKAFMSA-N	158.161	-2.398	50	40	AAGB	
Cc1nc(N)ccc1B(O)O	238550098	YFYFFFWHOBMZHS-UHFFFAOYSA-N	151.962	-1.348	50	40	AAGB	
CCOC(=O)NNC(=O)CN	1722916	LLHFQXWKGNDQFY-UHFFFAOYSA-N	161.161	-1.278	50	40	AAGB	
CN(N)C(=O)NO	104513272	GIHFASQRMLJKOM-UHFFFAOYSA-N	105.097	-1.109	50	40	AAGB	
CCOC(=O)C(=O)NNC(=O)OC	3196226	XFGDPCUURDAORK-UHFFFAOYSA-N	190.155	-1.063	50	40	AAGB	
NC(=O)NN(CC(=O)O)CC(=O)O	1500512	SHZRZPOAMBLHKT-UHFFFAOYSA-N	191.143	-1.959	50	40	AAGB	
NNC(=O)C[C@@H](O)C(=O)NN	1681054	LGWROMGRXCZCLA-UWTATZPHSA-N	162.149	-3.283	50	40	AAGB	
NNC(=O)Cc1cc(O)n[nH]1	4876919	YYMUFDMVNMJDMC-UHFFFAOYSA-N	156.145	-1.352	50	40	AAGB	
COc1c(CO)cccc1B(O)O	642815061	YSQPRXUKWRVEGW-UHFFFAOYSA-N	181.984	-1.133	50	40	AAGB	
NNC(=O)C[C@@H]1CCS(=O)(=O)C1	4218336	BHPBLQYIHLJARH-YFKPBYRVSA-N	192.240	-1.199	50	40	AAGB	in-vitro
NNC(=O)N[C@@H]1CCS(=O)(=O)C1	3882525	OVEADRGFQUTXDJ-SCSAIBSYSA-N	193.228	-1.654	50	40	AAGB	in-vitro
NC(=O)CC[C@H]1NC(=O)OC1=O	100449647	UBAGQWVWTSZVDI-GSVOUGTGSA-N	172.140	-1.113	50	40	AAGB	
N=C(N)NNC(=O)C(=O)O	3954150	MZTBSNRMAPZWRT-UHFFFAOYSA-N	146.106	-2.415	50	40	AAGB	in-vitro
CC(=O)N1CC(=O)OC(=O)C1	100220700	VCIKDNHXWXDMPE-UHFFFAOYSA-N	157.125	-1.082	50	40	AAGB	
OB(O)c1cncs1	169888577	OPMGYPOENUJLEM-UHFFFAOYSA-N	128.949	-1.177	50	40	AAGB	
NNC(=O)c1cc(=O)[nH]o1	225310439	SVHRIVXDZJWQIG-UHFFFAOYSA-N	143.102	-1.429	50	40	AAGB	
NNC(=O)CCc1cn[nH]n1	96527971	YOIGYSKSBCTWTC-UHFFFAOYSA-N	155.161	-1.273	50	40	AAGB	
Cc1cc(N)ncc1B(O)O	205176786	MRUZVAKJOLQSHX-UHFFFAOYSA-N	151.962	-1.348	50	40	AAGB	
NCCNC(=O)NN	68592312	DBAVTNQTYPYBHJ-UHFFFAOYSA-N	118.140	-1.882	50	40	AAGB	in-vitro
NNC(=O)CCO	1702056	ABWKONTVVZNLEU-UHFFFAOYSA-N	104.109	-1.641	50	40	AAGB	in-vitro
CC(C)NC(=O)CNC(=O)NN	36782107	HGWPAGBULAVRBJ-UHFFFAOYSA-N	174.204	-1.316	50	40	AAGB	
CC1=NNC(=O)[C@H]1CCC(=O)NN	100708539	VBGJEBWJNPXDRF-YFKPBYRVSA-N	184.199	-1.122	50	40	AAGB	
CS(=O)(=O)n1cc(B(O)O)cn1	201544438	XZYOYYJSMXNCEW-UHFFFAOYSA-N	189.989	-2.629	50	40	AAGB	
COc1cncc(N)c1B(O)O	169969391	FLYKVHHAWBLGOU-UHFFFAOYSA-N	167.961	-1.648	50	40	AAGB	
NNC(=O)CNC(=O)c1ccco1	167240	TVNDYUOHQBZJDS-UHFFFAOYSA-N	183.167	-1.001	50	40	AAGB	in-vitro
Nc1ccc(CO)c(B(O)O)c1	196237519	OSUCVBVWCGEPNU-UHFFFAOYSA-N	166.973	-1.559	50	40	AAGB	
CC(=O)n1cc(B(O)O)cn1	238080587	QZAKXWXKJSSNGA-UHFFFAOYSA-N	153.934	-1.777	50	40	AAGB	
N#CCC(=O)NNC(=O)CCC(=O)O	2758554	DFLCSMHKJSJHBY-UHFFFAOYSA-N	199.166	-1.088	50	40	AAGB	
NNC(=O)CN1CCCC1=O	3887992	JCCPDFVXLPOKHI-UHFFFAOYSA-N	157.173	-1.401	50	40	AAGB	in-vitro
NNC(=O)c1cncnc1N	39064897	PEQDCILAVZWJSN-UHFFFAOYSA-N	153.145	-1.338	50	40	AAGB	
NCCNCCC[Si](O)(O)O	195751096	QNHNSPNFZFBEQR-UHFFFAOYSA-N	180.280	-2.159	50	40	AAGB	
OCCc1ccccc1B(O)O	199936235	WQDMNHJOQUIQPZ-UHFFFAOYSA-N	165.985	-1.099	50	40	AAGB	
N[C@H](Cc1ccc(O)c(O)c1)B(O)O	218524661	QNRBUEVWLHGTEK-MRVPVSSYSA-N	196.999	-1.020	50	40	AAGB	
NNC(=O)[C@@H]1CC[C@H]1C(=O)NN	1729009	NIXUNPFEGITRBU-QWWZWVQMSA-N	172.188	-2.008	50	40	AAGB	
CN(C)NC(=O)C[C@H](N)C(=O)O	1727792	QWFRASPVRBYWJT-BYPYZUCNSA-N	175.188	-1.619	50	40	AAGB	
COc1cc(C(N)=O)ccc1B(O)O	169995338	KQDWCRHVPXXVNU-UHFFFAOYSA-N	194.983	-1.526	50	40	AAGB	in-vitro
COC(CC(=O)NN)OC	196197546	RMXQFXAVQLEGTL-UHFFFAOYSA-N	148.162	-1.015	50	40	AAGB	
OB(O)c1ccn(C(F)F)n1	575465932	HTLXNJZCSDFDHP-UHFFFAOYSA-N	161.904	-1.042	50	40	AAGB	
NNC(=O)[C@@H](O)[C@H](O)[C@H](O)CO	3954052	GQRGREOAXWDDQQ-JJYYJPOSSA-N	180.160	-3.949	50	40	AAGB	in-vitro
COc1cc(B(O)O)cnn1	238446474	QLLKWRJFNHJSKD-UHFFFAOYSA-N	153.934	-1.835	50	40	AAGB	
O=S1(=O)C[C@H](O)[C@H](O)CS1	3951310	HEDDKNPLYXIIDO-DMTCNVIQSA-N	184.238	-1.215	50	40	AAGB	
O=C1Cc2c(B(O)O)ccnc2N1	206065880	QFOCUSTYHXPMSI-UHFFFAOYSA-N	177.956	-1.744	50	40	AAGB	
CC(=O)NNC(=N)N[N+](=O)[O-]	4984203	UYUTZEZTHPTFOY-UHFFFAOYSA-N	161.121	-1.657	50	40	AAGB	
CCNC(=O)C(=O)NN	4015294	FXNZJTSENPWWQS-UHFFFAOYSA-N	131.135	-1.888	50	40	AAGB	
OB(O)c1cnc2c(c1)COCC2	206055641	VAVDIGFMDLOCHV-UHFFFAOYSA-N	178.984	-1.166	50	40	AAGB	
COc1cncc(B(O)O)n1	201632095	PBVZRENDAGGQLX-UHFFFAOYSA-N	153.934	-1.835	50	40	AAGB	
C[C@@H](O)C(=O)NN	1755594	QCICYPQPGJJZGW-UWTATZPHSA-N	104.109	-1.643	50	40	AAGB	in-vitro
NNC(=O)CNC[C@@H]1CCCO1	22538864	DFZKILBMLBYOSX-LURJTMIESA-N	173.216	-1.255	50	40	AAGB	
CCN1C[C@@H](C(=O)NN)CC1=O	37390130	OUHPSAUQDOHJNU-YFKPBYRVSA-N	171.200	-1.155	50	40	AAGB	
NNC(=O)Nc1nnn[nH]1	33917686	IYYJSKQSRDRFMO-UHFFFAOYSA-N	143.110	-1.805	50	40	AAGB	
COc1ncnc(OC)c1B(O)O	199713881	XSPTURBJHOFNDN-UHFFFAOYSA-N	183.960	-1.826	50	40	AAGB	
NNC(=O)c1cn[nH]n1	57218682	WYLQYIZMHUZWCH-UHFFFAOYSA-N	127.107	-1.592	50	40	AAGB	in-vitro
NNC(=O)C[C@H]1CCS(=O)(=O)C1	4218337	BHPBLQYIHLJARH-RXMQYKEDSA-N	192.240	-1.199	50	40	AAGB	in-vitro
CCOC(=O)c1cc(B(O)O)[nH]n1	195769969	QHXTVTLYLGSDEI-UHFFFAOYSA-N	183.960	-1.734	50	40	AAGB	
CC1=NNC(=O)[C@@H]1CCC(=O)NN	100708537	VBGJEBWJNPXDRF-RXMQYKEDSA-N	184.199	-1.122	50	40	AAGB	
NNC(=O)NCC(=O)O	104617325	UCYRZTINKXSNJL-UHFFFAOYSA-N	133.107	-1.756	50	40	AAGB	
CC(C)(O)c1ccc(B(O)O)c[n+]1[O-]	238193702	FBIFGWPXTUGZOE-UHFFFAOYSA-N	196.999	-1.773	50	40	AAGB	
NNC(=O)Cn1cnc([N+](=O)[O-])n1	4342508	JBMRIQFRAFGFKN-UHFFFAOYSA-N	186.131	-1.824	50	40	AAGB	
NNC(=O)CNC(=O)c1cccnc1	31847654	XCPLBTYUTXYLDC-UHFFFAOYSA-N	194.194	-1.199	50	40	AAGB	in-vitro
NNC(=O)c1cccn1-n1cnnc1	223721433	BDTBAEQQHXDEKL-UHFFFAOYSA-N	192.182	-1.006	50	40	AAGB	
Nc1nccc(B(O)O)n1	169989323	JTBHUEPPZPZSRQ-UHFFFAOYSA-N	138.923	-2.261	50	40	AAGB	
O[B-](O)(O)c1cc(F)ccn1	238852879	HPGXNIDXSUANAQ-UHFFFAOYSA-N	157.917	-1.657	50	40	AAGB	
Cn1ncc([N+](=O)[O-])c1C(=O)NN	2565734	DXZSKHLSMJHAAG-UHFFFAOYSA-N	185.143	-1.068	50	40	AAGB	
OB(O)c1cnc2c(c1)OCO2	200996824	BLIORSSNVQRHBR-UHFFFAOYSA-N	166.929	-1.510	50	40	AAGB	
NNC(=O)CC[C@@H](N)C(=O)O	1690149	MOFBPUBBBREDCE-GSVOUGTGSA-N	161.161	-1.832	50	40	AAGB	
OCc1cccc(B(O)O)n1	169810247	KRGHHPVWINHRMX-UHFFFAOYSA-N	152.946	-1.746	50	40	AAGB	
N[C@H]1CC(=O)OC1=O	32098832	GWKOSRIHVSBBIA-REOHCLBHSA-N	115.088	-1.213	50	40	AAGB	in-vitro
C=C/C=N/NC(=O)C(N)=O	6317442	GJXOZRPFWBSBTB-XVNBXDOJSA-N	141.130	-1.240	50	40	AAGB	
Cn1cc(C(=O)NN)nn1	306187188	KVIKYRCRVVRSPI-UHFFFAOYSA-N	141.134	-1.581	50	40	AAGB	
CCn1nnnc1C(=O)NN	142544931	NNOBYGGNNMLFDU-UHFFFAOYSA-N	156.149	-1.704	50	40	AAGB	
CC(=O)NN[C@@H]1CCS(=O)(=O)C1	5613295	JVGSOLKCFAEIEU-ZCFIWIBFSA-N	192.240	-1.186	50	40	AAGB	
N#C/C(N)=C(C#N)/N=C/NCCO	31861532	BSQITYQYNFVRMN-SREVYHEPSA-N	179.183	-1.186	50	40	AAGB	
Nc1cnc(B(O)O)cn1	196237878	LUVRPLJGDSAHRR-UHFFFAOYSA-N	138.923	-2.261	50	40	AAGB	
N#C/C(=C\NC(N)=S)C(N)=O	104301704	NXHLKIPKPWUSOM-NSCUHMNNSA-N	170.197	-1.288	50	40	AAGB	
N#CCCn1cc(B(O)O)cn1	689661079	HRXKAVAKMCIQFG-UHFFFAOYSA-N	164.961	-1.523	50	40	AAGB	
O=C[C@@H](Cl)[C@@H](O)[C@H](O)[C@@H](O)CO	71789639	RBEGMPAFDRYYIG-JGWLITMVSA-N	198.602	-2.132	50	40	AAGB	in-vitro
O=C(O)c1cccc(B(O)O)c1O	209834305	UUKSYHDJOZHMTB-UHFFFAOYSA-N	181.940	-1.230	50	40	AAGB	
NNC(=O)NNC(=O)NN	85872819	BGEVFSCRPUOYHH-UHFFFAOYSA-N	148.126	-2.753	50	40	AAGB	
N[C@@H](CCC(=O)O)B(O)O	195992198	SGBYCOUIJOKIHA-VKHMYHEASA-N	146.939	-1.810	50	40	AAGB	
NNC(=O)[C@@H]1C[C@H]1C(=O)NN	1042103	SCWLBXZTXMYTLF-PWNYCUMCSA-N	158.161	-2.398	50	40	AAGB	
CN1CCN(CCC(=O)NN)CC1	19736918	XYBQNPLHPCQDMJ-UHFFFAOYSA-N	186.259	-1.386	50	40	AAGB	in-vitro
OB(O)c1ccccc1B(O)O	196831433	ZKRVXVDQQOVOIM-UHFFFAOYSA-N	165.750	-2.954	50	40	AAGB	
OB(O)C1=CCNCC1	199612252	OZOIEKGCNNJXFH-UHFFFAOYSA-N	126.952	-1.082	50	40	AAGB	
NNC(=O)C(=O)n1ccnc1	13207717	LFIVFGCTZXZJLK-UHFFFAOYSA-N	154.129	-1.487	50	40	AAGB	
NNC(=O)C1=NNC(=O)CC1	16137616	LUSVUQLVTYRKKQ-UHFFFAOYSA-N	156.145	-1.758	50	40	AAGB	
C[C@@H](N)B(O)O	195770489	MEJXSZPJYPOEIL-UWTATZPHSA-N	88.903	-1.654	50	40	AAGB	
NNC(=O)C(=O)N1CCCCC1	16849729	JPGCMYBSKZSQNO-UHFFFAOYSA-N	171.200	-1.011	50	40	AAGB	
CCNC(=S)NNC(=O)CO	71289329	QHUSJBURJKATPO-UHFFFAOYSA-N	177.229	-1.506	50	40	AAGB	
COCCn1cc(B(O)O)cn1	196046305	JNFNGIRRDWRDBK-UHFFFAOYSA-N	169.977	-1.791	50	40	AAGB	
C[C@@H](C(=O)NN)N1CCN(C)CC1	22538900	BFHPWZPFHLQRBQ-ZETCQYMHSA-N	186.259	-1.388	50	40	AAGB	
NNC(=O)[C@H]1CC=CC[C@H]1C(=O)NN	17377908	FJFRLOOYFSNNQZ-OLQVQODUSA-N	198.226	-1.451	50	40	AAGB	
CCNC(=O)NNC(N)=O	104080979	RMBHGXHPBPZOSR-UHFFFAOYSA-N	146.150	-1.111	50	40	AAGB	
NCCB(O)O	195773754	CYRNMIDKGLHITL-UHFFFAOYSA-N	88.903	-1.582	50	40	AAGB	
CN(C)CCC(=O)NN	3324973	SYUSPJZZPLJCLO-UHFFFAOYSA-N	131.179	-1.072	50	40	AAGB	in-vitro
NNC(=O)c1cc(CO)on1	6658125	QPERVLYUINXLJP-UHFFFAOYSA-N	157.129	-1.230	50	40	AAGB	
O=C(O)c1cnc(F)c(B(O)O)c1	169995423	BCLGBTWNYVSWCI-UHFFFAOYSA-N	184.919	-1.401	50	40	AAGB	in-vitro
NNC(=O)C1=NNC(=O)[C@@H]1CCO	100711690	XGELPPUIEXXHCR-GSVOUGTGSA-N	186.171	-2.539	50	40	AAGB	
OB(O)c1ncccn1	196969775	FXJZOUPFQNMFOR-UHFFFAOYSA-N	123.908	-1.844	50	40	AAGB	in-vitro
COCCNC(=S)NNC=O	16957751	BYSRRWFMUHVCGF-UHFFFAOYSA-N	177.229	-1.242	50	40	AAGB	
COCCNC(=S)NNC(N)=O	307987996	RWAPNFLIMAOKJB-UHFFFAOYSA-N	192.244	-1.320	50	40	AAGB	
CC(=O)NNC(=O)C1=NNC(=O)C1	100384351	FBIUSDBSPIDKRU-UHFFFAOYSA-N	184.155	-1.970	50	40	AAGB	
NNC(=O)Cn1ccccc1=O	4218458	BWWMBBGDYITYLV-UHFFFAOYSA-N	167.168	-1.162	50	40	AAGB	
C/C=N/NC(=O)CCC(=O)NN	27986472	WTBVAUGVAFKFBB-KRXBUXKQSA-N	172.188	-1.122	50	40	AAGB	
COC(=O)/C=N\NC(N)=O	17377584	VQRYAYLNKCSWCB-KXFIGUGUSA-N	145.118	-1.187	50	40	AAGB	
C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C#N	104254605	QGUVADJMJDAWML-SLPGGIOYSA-N	161.157	-2.027	50	40	AAGB	
N#Cc1cc(B(O)O)cc(C#N)n1	209834451	LJZLTWHPZZRADZ-UHFFFAOYSA-N	172.940	-1.495	50	40	AAGB	
O=C(O)c1cc(B(O)O)cnc1F	169995017	NINXDEFTKZXEEA-UHFFFAOYSA-N	184.919	-1.401	50	40	AAGB	in-vitro
NNC(=O)[C@@H]1CNC(=O)C1	26422659	YBFBICBMBQEKSM-VKHMYHEASA-N	143.146	-1.888	50	40	AAGB	in-vitro
CNNC(=O)[C@H](O)C(C)(C)CO	5715014	JXLWWUOXBVMHBR-YFKPBYRVSA-N	176.216	-1.384	50	40	AAGB	
CNC(=S)NNC(=O)CO	71328536	MAVVRZYYPWSRMR-UHFFFAOYSA-N	163.202	-1.896	50	40	AAGB	
O=CNCc1ccc(B(O)O)cc1	208611826	QCAYRGQLKMDJRQ-UHFFFAOYSA-N	178.984	-1.388	50	40	AAGB	
COc1ccc(B(O)O)c(N)n1	206051694	MWOZEBDLUNRHSG-UHFFFAOYSA-N	167.961	-1.648	50	40	AAGB	
OB(O)c1ccn2ncnc2c1	199347948	TZRGFSIYGYTYCX-UHFFFAOYSA-N	162.945	-1.591	50	40	AAGB	
NC(=O)N[N+](=O)[O-]	100036706	CMUOJBJRZUHRMU-UHFFFAOYSA-N	105.053	-1.154	50	40	AAGB	
NNC(=O)N[C@H]1CCS(=O)(=O)C1	3882526	OVEADRGFQUTXDJ-BYPYZUCNSA-N	193.228	-1.654	50	40	AAGB	in-vitro
C=C(CC(=O)NN)C(=O)NN	1681057	NEWFQHAOPHWBPR-UHFFFAOYSA-N	158.161	-2.088	50	40	AAGB	
Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)NN	61968126	QJZYTCXBTDJYBN-UHFFFAOYSA-N	198.182	-2.096	50	40	AAGB	
CC1=C(C=O)C(=O)N2CC(=O)N=C2N1	102030084	WHYUYVCSQUPPOV-UHFFFAOYSA-N	193.162	-1.213	50	40	AAGB	
CCCCNC(=O)C(=O)NN	15014084	UXQRCVXCOZXISX-UHFFFAOYSA-N	159.189	-1.107	50	40	AAGB	
CC[C@H](C)NC(=O)C(=O)NN	15014103	QEPLQDNDLVOSHK-BYPYZUCNSA-N	159.189	-1.109	50	40	AAGB	
Cc1cc(B(O)O)on1	222957754	INXAMNVIJLQLOV-UHFFFAOYSA-N	126.908	-1.337	50	40	AAGB	
CCCNC(=O)C(=O)NN	15014082	ORRHQLJFBSJWJX-UHFFFAOYSA-N	145.162	-1.498	50	40	AAGB	
NNC(=O)c1nonc1N	3882149	ASQCREDXLDLPDJ-UHFFFAOYSA-N	143.106	-1.745	50	40	AAGB	in-vitro
O=CN/N=C\c1cc(=O)[nH]c(=O)[nH]1	17420793	VJRDAHMZOASJSX-UQCOIBPSSA-N	182.139	-1.857	50	40	AAGB	
NNC(=O)c1cc(=O)[nH]c(=O)[nH]1	1667152	WUIOHZXWHJANCJ-UHFFFAOYSA-N	170.128	-2.333	50	40	AAGB	
C[C@H](C(=O)NN)N1CCN(C)CC1	22538897	BFHPWZPFHLQRBQ-SSDOTTSWSA-N	186.259	-1.388	50	40	AAGB	
C/C(=C/C(=O)NN)C(=O)NN	14590626	IJBGWLSDVLULOW-IHWYPQMZSA-N	158.161	-2.088	50	40	AAGB	
CN(C)C(=O)CNC(=O)NN	37225697	NRZMNZKRJGJYFY-UHFFFAOYSA-N	160.177	-1.753	50	40	AAGB	
NNC(=O)[C@H]1CCC(=O)N1	4591204	UVODKQNEOJXKPD-GSVOUGTGSA-N	143.146	-1.745	50	40	AAGB	in-vitro
N#Cc1cccc(B(O)O)n1	169968830	VZUKKKADKQKMJA-UHFFFAOYSA-N	147.930	-1.367	50	40	AAGB	in-vitro
NNC(=O)c1cc([N+](=O)[O-])[nH]n1	5941981	WNPZPLAIXATZIY-UHFFFAOYSA-N	171.116	-1.079	50	40	AAGB	
CN(C)c1ccc(B(O)O)c(F)n1	204549524	BTFARZCCTLIQOL-UHFFFAOYSA-N	183.979	-1.034	50	40	AAGB	
COCCNCCC(=O)NN	19736939	XPCHVQCGKAUZNM-UHFFFAOYSA-N	161.205	-1.398	50	40	AAGB	
NNC(=O)C[C@@H](O)CCl	67340655	AKYJWCQFGOQDJF-GSVOUGTGSA-N	152.581	-1.034	50	40	AAGB	
COc1cc(CO)cc(B(O)O)c1	208610023	BKFKGPIRDFIJEV-UHFFFAOYSA-N	181.984	-1.133	50	40	AAGB	in-vitro
CO/N=C(/C(=O)NN)c1cc[nH]n1	62710494	UGZGFDWHIIMYAI-VZUCSPMQSA-N	183.171	-1.250	50	40	AAGB	
Cn1nc(C2CC2)cc1B(O)O	206063463	OHNZNBHJVCLEAE-UHFFFAOYSA-N	165.989	-1.023	50	40	AAGB	
C[C@H](O)C(=O)NN	1700247	QCICYPQPGJJZGW-REOHCLBHSA-N	104.109	-1.643	50	40	AAGB	in-vitro
O=Cc1occc1B(O)O	197180749	HNZKMQIERIQJLK-UHFFFAOYSA-N	139.903	-1.228	50	40	AAGB	
NNC(=O)[C@@H](O)[C@H](O)[C@@H](O)CO	1684223	GQRGREOAXWDDQQ-NUNKFHFFSA-N	180.160	-3.949	50	40	AAGB	in-vitro
C[C@@H](NS(C)(=O)=O)C(=O)NN	20216511	BTKDUCRRVNGNDE-GSVOUGTGSA-N	181.217	-2.086	50	40	AAGB	in-vitro
CN(N)C(=O)/C=C\C(=O)NN	100023441	VOJJYIHDPUIINR-IHWYPQMZSA-N	158.161	-2.135	50	40	AAGB	
OB(O)c1cnn(CCF)c1	719132124	GTBZTAYQKPHCHO-UHFFFAOYSA-N	157.941	-1.468	50	40	AAGB	
NNC(=O)C[C@H](N)C(N)=O	1717551	GSNPFWLOYPKKLE-REOHCLBHSA-N	146.150	-2.821	50	40	AAGB	
O=C1OC(=O)[C@H](O)S[C@@H]1O	60298297	MVYFGMKFMLZGGH-ZXZARUISSA-N	164.138	-1.560	50	40	AAGB	
NNC(=O)[C@H]1CCS(=O)(=O)C1	4218382	YHRCALKARIMHPT-BYPYZUCNSA-N	178.213	-1.589	50	40	AAGB	in-vitro
CCOc1cnc(B(O)O)cn1	198083084	FTOGEGNTEHHCGL-UHFFFAOYSA-N	167.961	-1.445	50	40	AAGB	
NNC(=O)Cn1ccc([N+](=O)[O-])n1	2388737	JPOKZLBLUUDGGD-UHFFFAOYSA-N	185.143	-1.219	50	40	AAGB	
NNC(=O)NO	43380013	CNRHKPRBIKMGPQ-UHFFFAOYSA-N	91.070	-1.452	50	40	AAGB	in-vitro
OB(O)c1cc(F)ncc1O	238618557	HYWJKOFCGMAITB-UHFFFAOYSA-N	156.909	-1.394	50	40	AAGB	
Cc1nonc1C(=O)NN	1761224	AGRMGGWFFPBODC-UHFFFAOYSA-N	142.118	-1.018	50	40	AAGB	in-vitro
NNC(=O)C(=O)N1CCOCC1	3117685	HAMFZCZNJROEKC-UHFFFAOYSA-N	173.172	-2.165	50	40	AAGB	
NNC(=O)c1nnn(N)c1S	5823098	PIGFFXFCAVAUSQ-UHFFFAOYSA-N	174.189	-2.116	50	40	AAGB	
C[C@H](NS(C)(=O)=O)C(=O)NN	20216512	BTKDUCRRVNGNDE-VKHMYHEASA-N	181.217	-2.086	50	40	AAGB	in-vitro
NNC(=O)CC1=NNC(=O)C1	102886044	FOHQRODXNQIONK-UHFFFAOYSA-N	156.145	-1.758	50	40	AAGB	
CC(=O)NN=C(N)N	6186163	BPBUIOOFUMOEQS-UHFFFAOYSA-N	116.124	-1.689	50	40	AAGB	
C[C@@]1(/C=N\NC(N)=O)NC(=O)NC1=O	17284484	WBUPSMHSDYRXMK-UGMXDQQYSA-N	199.170	-1.761	50	40	AAGB	
Cn1cc(C(=O)NN)ccc1=O	281239	WCGPQGBPGIDIKC-UHFFFAOYSA-N	167.168	-1.011	50	40	AAGB	
NCC(=O)OC(=O)CN	100020773	YTMCUIACOKRXQA-UHFFFAOYSA-N	132.119	-2.026	50	40	AAGB	
O=CNNC(=O)c1cnccn1	1680280	POMPHEVBHWZGMC-UHFFFAOYSA-N	166.140	-1.133	50	40	AAGB	
O=C(O)c1cc(B(O)O)ccc1O	209834221	WKIWUEDFDMUMRM-UHFFFAOYSA-N	181.940	-1.230	50	40	AAGB	
NNC(=O)C1=NO[C@H](CO)C1	34929318	JWWBKYAWLFVRQD-VKHMYHEASA-N	159.145	-1.887	50	40	AAGB	
O=C(O)NNC(=O)NO	5008958	ALNFBIHXLCUCTC-UHFFFAOYSA-N	135.079	-1.143	50	40	AAGB	
CC[C@H](N)B(O)O	220627641	JFEHBKFDKBNKAT-VKHMYHEASA-N	102.930	-1.264	50	40	AAGB	
NNC(=O)c1cnc2[nH]cnn2c1=O	223453779	NBEKVZJXLUGXKE-UHFFFAOYSA-N	194.154	-1.979	50	40	AAGB	
CC#CC(=O)NN	104530281	KELXPXCISFJXFM-UHFFFAOYSA-N	98.105	-1.000	50	40	AAGB	
C[C@@H](C(=O)NN)N(C)C	30769433	RIULNBQLPRQFCZ-BYPYZUCNSA-N	131.179	-1.074	50	40	AAGB	
NNC(=O)C(=O)NCc1ccco1	1572532	BWEQHSCBXQZUGJ-UHFFFAOYSA-N	183.167	-1.114	50	40	AAGB	in-vitro
CNC(=O)c1nc[nH]c1NNC(N)=O	5799940	MLCLMZGIMBISMP-UHFFFAOYSA-N	198.186	-1.236	50	40	AAGB	
CC(=O)NCC(=O)NN	5855618	DEUWDGXVCKRGQI-UHFFFAOYSA-N	131.135	-1.888	50	40	AAGB	
CNNC(=O)C(=O)n1ccnc1	13207718	AYSGEKCBBZUDMU-UHFFFAOYSA-N	168.156	-1.226	50	40	AAGB	
COc1nc(Cl)ncc1B(O)O	1565504629	GQTWKNGZASFDJQ-UHFFFAOYSA-N	188.379	-1.182	50	40	AAGB	
NCC(=O)NN	5112739	HAZOZRAPGZDOEM-UHFFFAOYSA-N	89.098	-2.065	50	40	AAGB	
NNC(=O)CCC(=O)O	1700248	XRMBRQWBOICYRP-UHFFFAOYSA-N	132.119	-1.159	50	40	AAGB	
CC(/C=N/NC(=N)N)=N/NC(N)=O	104191842	RHTWEPBSGTWFMK-JVXBWXHNSA-N	185.191	-1.501	50	40	AAGB	
NNC(=O)NC(N)=O	4403279	RDXSNHQCPIVUQU-UHFFFAOYSA-N	118.096	-1.762	50	40	AAGB	
CNC(=O)NNS(C)(=O)=O	4760246	DDGBCFJFRKMLOZ-UHFFFAOYSA-N	167.190	-1.620	50	40	AAGB	
CNC(=O)NN(C)C=O	1720055	UYDKXTVPQOBFGP-UHFFFAOYSA-N	131.135	-1.081	50	40	AAGB	
NNC(=O)Cn1cc(C(=O)O)cn1	22637889	RDIURPMWQDGQGY-UHFFFAOYSA-N	184.155	-1.429	50	40	AAGB	
NNC(=O)c1[nH]ncc1N	4343247	IWVXNRFSMJECMO-UHFFFAOYSA-N	141.134	-1.405	50	40	AAGB	
OB(O)c1cnn(-c2ccncc2)c1	203615414	SQPVTKJGOXHAFS-UHFFFAOYSA-N	188.983	-1.053	50	40	AAGB	
N#C/C(=C/NC(N)=S)C(N)=O	102920378	NXHLKIPKPWUSOM-IHWYPQMZSA-N	170.197	-1.288	50	40	AAGB	
N#CC1=C(N)N[C@@H](CC(N)=O)C1=O	20286208	BSJWABJBEGROTR-BYPYZUCNSA-N	180.167	-1.903	50	40	AAGB	
Nc1nonc1NNC=O	5368746	NJNGGZWMMJGSEF-UHFFFAOYSA-N	143.106	-1.275	50	40	AAGB	
CC(C)[C@@H](N)C(=O)NN	17289586	NLEUAWOYBSSSDX-SCSAIBSYSA-N	131.179	-1.040	50	40	AAGB	
O=C[C@@H](Cl)[C@@H](O)[C@@H](O)[C@@H](O)CO	71789637	RBEGMPAFDRYYIG-MOJAZDJTSA-N	198.602	-2.132	50	40	AAGB	in-vitro
CC1=NNC(=O)[C@H]1CC(=O)NN	100609678	SPBOZWVKBVVFJU-BYPYZUCNSA-N	170.172	-1.512	50	40	AAGB	
OB(O)c1cnc(Cl)cn1	169810455	ZJAIXYVFBKIGPS-UHFFFAOYSA-N	158.353	-1.190	50	40	AAGB	
NNC(=O)[C@H]1CC=CC[C@@H]1C(=O)NN	1609638	FJFRLOOYFSNNQZ-WDSKDSINSA-N	198.226	-1.451	50	40	AAGB	
Cn1cc(C(=O)O)c(C(=O)NN)n1	22637983	PYVQBQQBJCULLO-UHFFFAOYSA-N	184.155	-1.278	50	40	AAGB	
NNC(=O)c1ccc(O)nn1	2315274	FWYQISBPGSZFSA-UHFFFAOYSA-N	154.129	-1.214	50	40	AAGB	in-vitro
NNC(=O)c1ccccc1C(=O)NN	21298020	IKWQWOFXRCUIFT-UHFFFAOYSA-N	194.194	-1.106	50	40	AAGB	
NNC(=O)[C@@H]1CC=CC[C@H]1C(=O)NN	1609637	FJFRLOOYFSNNQZ-PHDIDXHHSA-N	198.226	-1.451	50	40	AAGB	
NCCC(=O)NN	1664629	PLGUMYDTHLRXMR-UHFFFAOYSA-N	103.125	-1.675	50	40	AAGB	
NNC(=O)c1cc[n+]([O-])cc1	501394	XKGCDQMJYCDBPE-UHFFFAOYSA-N	153.141	-1.077	50	40	AAGB	
NNC(=O)CN1CCN2CCC[C@@H]2C1	20028483	DNFXDHPNXRGGOO-MRVPVSSYSA-N	198.270	-1.244	50	40	AAGB	
N#Cc1ncc(B(O)O)cn1	169747371	FNCAXVHODMJGMN-UHFFFAOYSA-N	148.918	-1.972	50	40	AAGB	
NNC(=O)C(=O)NCc1cccnc1	36948141	AAMFCYJXJLFBBP-UHFFFAOYSA-N	194.194	-1.312	50	40	AAGB	
Cc1n[nH]nc1C(=O)NN	39064082	PBCSJAFHBWUKAT-UHFFFAOYSA-N	141.134	-1.283	50	40	AAGB	
O=C1OC(=O)[C@@H](O)S[C@@H]1O	60298305	MVYFGMKFMLZGGH-IMJSIDKUSA-N	164.138	-1.560	50	40	AAGB	
COCCOCC(=O)NN	37389210	HLLFHVHRBLXBHU-UHFFFAOYSA-N	148.162	-1.361	50	40	AAGB	
NC(=O)N/N=C\C[N+](=O)[O-]	100365542	CQITXDSVOCBJNL-KTAJNNJTSA-N	146.106	-1.083	50	40	AAGB	
O=CNN[C@H]1CS(=O)(=O)C[C@@H]1O	217397957	NYOBTHHAJJCKOF-WHFBIAKZSA-N	194.212	-2.605	50	40	AAGB	
CCC(=O)NNC(=O)c1nonc1N	1067237	YWUMJYFQULAPMR-UHFFFAOYSA-N	199.170	-1.177	50	40	AAGB	
NNC(=O)Cc1cn[nH]n1	90613051	PZPYUCFHLUZAHD-UHFFFAOYSA-N	141.134	-1.663	50	40	AAGB	
CC1[C@H](C(=O)NN)[C@H]1C(=O)NN	4284711	PXPOBFBMSHYEPH-IMJSIDKUSA-N	172.188	-2.152	50	40	AAGB	
O=S1(=O)C[C@H](O)[C@@H](O)CS1	5850855	HEDDKNPLYXIIDO-IMJSIDKUSA-N	184.238	-1.215	50	40	AAGB	
NNC(=O)NNC(N)=O	95831972	PHJAUGHMFVQKPC-UHFFFAOYSA-N	133.111	-2.257	50	40	AAGB	
O=CNN[C@H]1CS(=O)(=O)C[C@H]1O	217397877	NYOBTHHAJJCKOF-CRCLSJGQSA-N	194.212	-2.605	50	40	AAGB	
COC(=O)/C=N/NC(N)=O	1604054	VQRYAYLNKCSWCB-QHHAFSJGSA-N	145.118	-1.187	50	40	AAGB	
NNC(=O)C[C@@H](N)C(=O)O	5411457	YIEJWMCKVBZQLD-UWTATZPHSA-N	147.134	-2.222	50	40	AAGB	
CCN1C[C@H](C(=O)NN)CC1=O	37390128	OUHPSAUQDOHJNU-RXMQYKEDSA-N	171.200	-1.155	50	40	AAGB	
O=[Si](O)O[Si](=O)O[Si](=O)O	247643553	IXGYORGDIBADON-UHFFFAOYSA-N	198.267	-2.750	50	40	AAGB	
Cc1n[nH]c(NN)c1C(=O)NN	967162	SCTHDMVPWQBHDI-UHFFFAOYSA-N	170.176	-1.393	50	40	AAGB	
NNC(=O)c1nc[nH]c1NN	2577288	LIOOWZRAKZRULY-UHFFFAOYSA-N	156.149	-1.701	50	40	AAGB	
NNC(=O)[C@H]1C[C@H]1C(=O)NN	18099461	SCWLBXZTXMYTLF-WSOKHJQSSA-N	158.161	-2.398	50	40	AAGB	
CC(=O)OC(=O)[C@@H]1C[C@H](O)CN1	100497410	YZKHMSKXDSGOLV-WDSKDSINSA-N	173.168	-1.201	50	40	AAGB	
C=CCNC(=O)C(=O)NN	4550592	AHLKPRCMENDZSA-UHFFFAOYSA-N	143.146	-1.722	50	40	AAGB	
C[N+](C)(C)NCCC(=O)NN	1791379	RISHTJLAEZJUSC-UHFFFAOYSA-O	161.229	-1.423	50	40	AAGB	
COC(OC)C(=O)NN	32297599	LSGVRDCZPXJXLH-UHFFFAOYSA-N	134.135	-1.405	50	40	AAGB	
NNC(=O)/C=C\C(=O)NN	100018279	SNVRDQORMVVQBI-UPHRSURJSA-N	144.134	-2.478	50	40	AAGB	
Cn1nc(O)cc1C(=O)NN	1037195	VUPZUFCFYRSPJZ-UHFFFAOYSA-N	156.145	-1.271	50	40	AAGB	
NNC(=O)Cn1ccnn1	1647435	LACAXGGJCCJQOP-UHFFFAOYSA-N	141.134	-1.732	50	40	AAGB	
OB(O)c1cncc(Cl)n1	169968853	YVNZXZFLVPLRTL-UHFFFAOYSA-N	158.353	-1.190	50	40	AAGB	
NC(=S)NNC(=O)c1nc[nH]n1	6238355	VPOCJACOYHFJHT-UHFFFAOYSA-N	186.200	-1.717	50	40	AAGB	
N#CC1(O)CNC1	100913194	UANYAJXOOSFGOM-UHFFFAOYSA-N	98.105	-1.156	50	40	AAGB	
CC(=O)c1ccc(B(O)O)cn1	198947564	UWZJNMVLRSEKHZ-UHFFFAOYSA-N	164.957	-1.036	50	40	AAGB	
C[C@@]1(/C=N/NC(N)=O)NC(=O)NC1=O	1595909	WBUPSMHSDYRXMK-YYHMDIAISA-N	199.170	-1.761	50	40	AAGB	
O=S1(=O)C[C@@H](O)[C@@H](O)CS1	1486511	HEDDKNPLYXIIDO-IUYQGCFVSA-N	184.238	-1.215	50	40	AAGB	
CNC(=S)NNC(=O)C(C)(C)O	5976449	MEYBZDWXYQVTCP-UHFFFAOYSA-N	191.256	-1.118	50	40	AAGB	
OB(O)c1cncc(OC2COC2)c1	242687769	UVELCKBSIXWBHA-UHFFFAOYSA-N	194.983	-1.461	50	40	AAGB	
C[C@H](O)[C@H](O)[C@H](O)[C@H](O)C#N	104254595	QGUVADJMJDAWML-BGPJRJDNSA-N	161.157	-2.027	50	40	AAGB	
CCOC(=O)/C(N)=N/NC(C)=O	95951453	YZTXHPDISDDNHX-UHFFFAOYSA-N	173.172	-1.042	50	40	AAGB	
O=S1(=O)C[C@@H](O)[C@H](O)CS1	5600721	HEDDKNPLYXIIDO-QWWZWVQMSA-N	184.238	-1.215	50	40	AAGB	
C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C#N	104254600	QGUVADJMJDAWML-ARQDHWQXSA-N	161.157	-2.027	50	40	AAGB	
COCCNC(=O)C(=O)NN	4550672	QMHICQFXIMNGAG-UHFFFAOYSA-N	161.161	-2.261	50	40	AAGB	
CNNC(=O)[C@@H](O)C(C)(C)CO	1606553	JXLWWUOXBVMHBR-RXMQYKEDSA-N	176.216	-1.384	50	40	AAGB	
O=c1[nH]c2ccc(B(O)O)cc2[nH]1	203753034	OYSAVIADHNAOQT-UHFFFAOYSA-N	177.956	-1.464	50	40	AAGB	in-vitro
N/C(=N/NC(=O)C(=O)O)N[N+](=O)[O-]	6013663	GOYBRYLDQLGMAZ-UHFFFAOYSA-N	191.103	-2.802	50	40	AAGB	
Cc1cc(=O)n(N)c(NNC(N)=O)n1	1407249	HOKAFMQFOSNOLV-UHFFFAOYSA-N	198.186	-1.739	50	40	AAGB	
Cc1c(/C=N/NC=O)[nH]c(=O)[nH]c1=O	1703510	VVAPJTOXTSWGGP-KRXBUXKQSA-N	196.166	-1.548	50	40	AAGB	
NNC(=O)C(=O)NC[C@H]1CCCO1	4525755	AMEUDDRNCYCYCJ-RXMQYKEDSA-N	187.199	-1.729	50	40	AAGB	
NC(N)=NNC(=O)c1ncn[nH]1	6886302	WBFAYMNZAYLRMV-UHFFFAOYSA-N	169.148	-2.277	50	40	AAGB	
CC(=O)OC(=O)[C@H]1C[C@H](O)CN1	100497412	YZKHMSKXDSGOLV-NTSWFWBYSA-N	173.168	-1.201	50	40	AAGB	
C[C@@H](CO)c1ccc(B(O)O)cn1	169748362	UGEQHBKYUPTOPV-LURJTMIESA-N	181.000	-1.143	50	40	AAGB	
CN1C(=O)C/C(=N\NC(N)=O)C1=O	101211907	ILFHKLFZEDMMKO-FPYGCLRLSA-N	184.155	-1.601	50	40	AAGB	
C=C(N)NNC=O	100019590	UXUZSMHUEXJKRO-UHFFFAOYSA-N	101.109	-1.333	50	40	AAGB	
NNC(=O)c1ccc(C(=O)NN)nc1	337608	OTPQUWGVUDNOLP-UHFFFAOYSA-N	195.182	-1.711	50	40	AAGB	
NC(=O)NC(CCl)NC(N)=O	1605843	HYPCWNSXANOCQI-UHFFFAOYSA-N	180.595	-1.112	50	40	AAGB	
NNC(=O)CCn1cncn1	28051436	ODTZQSYRLGYTSK-UHFFFAOYSA-N	155.161	-1.342	50	40	AAGB	
C[C@]1(C(=O)NN)C[C@H]1C(=O)NN	1042145	VQKQFRZEWUASTJ-DZSWIPIPSA-N	172.188	-2.008	50	40	AAGB	
OB(O)c1ccnc2c1OCCO2	238652258	KTNFVCOZTGBOIE-UHFFFAOYSA-N	180.956	-1.467	50	40	AAGB	in-vitro
NNC(=O)CCc1n[nH]c(=O)[nH]c1=O	1062231	KNFUIGJWAGGIPP-UHFFFAOYSA-N	199.170	-2.619	50	40	AAGB	
NNC(=O)c1n[nH]nc1N	4878416	BMPKUEBTKZXUOO-UHFFFAOYSA-N	142.122	-2.010	50	40	AAGB	
NC(=O)C[C@@H]1NC(=O)OC1=O	100449609	CCYVHMOBPVGICA-REOHCLBHSA-N	158.113	-1.503	50	40	AAGB	
OB(O)c1cnc(N2CC2)nc1	169747352	TVQLRZRFNONNJF-UHFFFAOYSA-N	164.961	-2.024	50	40	AAGB	
CC(=O)NNC(=N)c1nonc1N	1028400	NWBWFHANBIXHQX-UHFFFAOYSA-N	184.159	-1.382	50	40	AAGB	
NNC(=O)CS	5112740	VLERMNIUDRUNQO-UHFFFAOYSA-N	106.150	-1.094	50	40	AAGB	in-vitro
NNC(=O)C(=O)O	4416540	UXWAJSLYHVAVKJ-UHFFFAOYSA-N	104.065	-1.939	50	40	AAGB	
CC(/C=N\NC(=N)N)=N/NC(N)=O	104191837	RHTWEPBSGTWFMK-ASSCROQFSA-N	185.191	-1.501	50	40	AAGB	
C[C@]1(C(=O)NN)C[C@@H]1C(=O)NN	1042147	VQKQFRZEWUASTJ-CVYQJGLWSA-N	172.188	-2.008	50	40	AAGB	
CC(/C=N\NC(=N)N)=N\NC(N)=O	8647707	RHTWEPBSGTWFMK-WVFLHGFDSA-N	185.191	-1.501	50	40	AAGB	
NNC(=O)c1cc[nH]c(=O)c1	91364345	DZPNPAQQKFNTQP-UHFFFAOYSA-N	153.141	-1.022	50	40	AAGB	
Cc1ccc(B(O)O)c(N)n1	238530408	ZHUUHZZSEYPSBW-UHFFFAOYSA-N	151.962	-1.348	50	40	AAGB	
CN(C)c1nnnn1CC(=O)NN	1401596	UKMMFEKFLJBUPM-UHFFFAOYSA-N	185.191	-2.271	50	40	AAGB	
C[C@@H](CO)OC(=O)NN	2043296	CEYVTAKCTADALZ-VKHMYHEASA-N	134.135	-1.033	50	40	AAGB	
O=C[C@@H](Cl)[C@@H](O)[C@@H](O)[C@H](O)CO	71789638	RBEGMPAFDRYYIG-KAZBKCHUSA-N	198.602	-2.132	50	40	AAGB	in-vitro
O[C@@H]1[C@@H](CCl)O[C@H](O)[C@H](O)[C@H]1O	83302413	QMWDIHPSUCUMFU-DVKNGEFBSA-N	198.602	-1.975	50	40	AAGB	in-vitro
NNC(=O)Cn1cncn1	2508527	AJKQSTXJOPINFK-UHFFFAOYSA-N	141.134	-1.732	50	40	AAGB	
COc1cc(CO)ccc1B(O)O	169995385	URBPGQWDDRHAHU-UHFFFAOYSA-N	181.984	-1.133	50	40	AAGB	
O=c1nc[nH]c2cc(B(O)O)ccc12	197383451	ALGGLUOHISWYKI-UHFFFAOYSA-N	189.967	-1.397	50	40	AAGB	
O=S(=O)(O)NC[C@H](O)CCl	4342764	WIWOFBYETPSZFV-GSVOUGTGSA-N	189.620	-1.022	50	40	AAGB	
O=S(=O)(O)NC[C@@H](O)CCl	4342765	WIWOFBYETPSZFV-VKHMYHEASA-N	189.620	-1.022	50	40	AAGB	
CCOC(=O)/C(N)=N/NC=O	39617098	ZFLBNTZUULUYRB-UHFFFAOYSA-N	159.145	-1.432	50	40	AAGB	
OB(O)c1cccn2ncnc12	238628975	GOHUPHQCMRRVOX-UHFFFAOYSA-N	162.945	-1.591	50	40	AAGB	
NC(=O)N(N)CC(=O)O	1847713	WHNSJMMQNFSFBX-UHFFFAOYSA-N	133.107	-1.675	50	40	AAGB	
CNC(=O)C(=O)NN	15014080	MMGQHUVSVCDSBI-UHFFFAOYSA-N	117.108	-2.278	50	40	AAGB	
CNC(=O)NNC(=O)CO	146678699	UTTHWAWJTFTVKE-UHFFFAOYSA-N	147.134	-2.061	50	40	AAGB	
OB(O)c1cscc1B(O)O	584577820	LCAVPJGLMHYDPZ-UHFFFAOYSA-N	171.779	-2.892	50	40	AAGB	
C/C(=N/O)C(=O)NN	90612939	QSQXRFQLKPBJOD-KXFIGUGUSA-N	117.108	-1.174	50	40	AAGB	
NC(=O)c1ccc(B(O)O)nc1	202051589	AGBSBEROHUIBPQ-UHFFFAOYSA-N	165.945	-2.140	50	40	AAGB	
COc1ccnc(F)c1B(O)O	209812005	XQRUKBUCYDDLKA-UHFFFAOYSA-N	170.936	-1.091	50	40	AAGB	
COCCCNC(=O)C(=O)NN	4675728	RTZKUUUBXCVKQJ-UHFFFAOYSA-N	175.188	-1.871	50	40	AAGB	
C[C@H](C(=O)NN)[C@H](O)C(C)(C)O	5064375	POAUGNQWOPKZRO-WHFBIAKZSA-N	176.216	-1.256	50	40	AAGB	
NNC(=O)c1ncon1	40448205	LIWQGTZGNOZLBX-UHFFFAOYSA-N	128.091	-1.327	50	40	AAGB	
NNC(=O)c1c[nH][nH]c1=O	38541439	GKXZYINFJAWZOM-UHFFFAOYSA-N	142.118	-1.694	50	40	AAGB	
NNC(=O)COCCO	104569118	OZBGRUGMCCCOPU-UHFFFAOYSA-N	134.135	-2.015	50	40	AAGB	
O=CN/N=C/c1cc(=O)[nH]c(=O)[nH]1	1697922	VJRDAHMZOASJSX-FARCUNLSSA-N	182.139	-1.857	50	40	AAGB	
OB(O)c1cccc2ncnn12	238627550	GYJIDGVQJKKTLK-UHFFFAOYSA-N	162.945	-1.591	50	40	AAGB	
O=CNNCc1c[nH]c(=O)[nH]c1=O	1686178	YBOCBPSFKGKBRH-UHFFFAOYSA-N	184.155	-2.186	50	40	AAGB	
CNNC(=O)C(=O)NNC	1713841	LFHUYQHFRQWPRZ-UHFFFAOYSA-N	146.150	-2.512	50	40	AAGB	
NNC(=O)C(N)C(=O)NN	5220232	SSTSJLNPNVYKDD-UHFFFAOYSA-N	147.138	-3.707	50	40	AAGB	
Cc1nc(C(=O)NCC(=O)NN)co1	225314844	FTNMDEILOULVMA-UHFFFAOYSA-N	198.182	-1.297	50	40	AAGB	
O=C1C[C@@H](S(=O)(=O)O)C(=O)O1	72400605	SVSLTKACVXNABI-UWTATZPHSA-N	180.137	-1.284	50	40	AAGB	in-vitro
CNNC(=O)COC	1594772	UORXHHZLSAXOJQ-UHFFFAOYSA-N	118.136	-1.117	50	40	AAGB	
N#CCC(=O)NNC(=O)CC#N	3189645	KBBHBYYQAYSQQA-UHFFFAOYSA-N	166.140	-1.039	50	40	AAGB	
COC(=O)[C@@H](O)CNC(=O)CCl	83342434	KXDWXXOJYCTGEN-BYPYZUCNSA-N	195.602	-1.125	50	40	AAGB	
CN(N)C=O	5048704	RSFOTOSOKJMMCB-UHFFFAOYSA-N	74.083	-1.052	50	40	AAGB	
O=C1OC(=O)[C@H](O)S[C@H]1O	60298301	MVYFGMKFMLZGGH-QWWZWVQMSA-N	164.138	-1.560	50	40	AAGB	
COc1ncc(B(O)O)cc1N	169916887	SIAAGSWOGRZEKL-UHFFFAOYSA-N	167.961	-1.648	50	40	AAGB	
Cc1no[n+]([O-])c1C(=O)NN	1761230	BLYMBROQBYFKNB-UHFFFAOYSA-N	158.117	-1.780	50	40	AAGB	
C[C@@H](C(=O)NN)[C@H](O)C(C)(C)O	5064376	POAUGNQWOPKZRO-UHNVWZDZSA-N	176.216	-1.256	50	40	AAGB	
CCCn1nccc1B(O)O	195914488	RUICPOQKVAJIFO-UHFFFAOYSA-N	153.978	-1.027	50	40	AAGB	
COC[C@@H](O)CCC(=O)NN	4765631	LSILAIIMJLAFMG-YFKPBYRVSA-N	162.189	-1.236	50	40	AAGB	
C[C@H](O)CC(C(=O)NN)C(=O)NN	2365116	DPFVVIQXCUUHCL-VKHMYHEASA-N	190.203	-2.647	50	40	AAGB	
CN(C)CCN[C@H]1CC(=O)OC1=O	100623207	BLSLACGGBRQAHW-LURJTMIESA-N	186.211	-1.020	50	40	AAGB	
O=C1C[C@H](S(=O)(=O)O)C(=O)O1	100494173	SVSLTKACVXNABI-REOHCLBHSA-N	180.137	-1.284	50	40	AAGB	in-vitro
CC(C)[C@H](N)B(O)O	195762778	AIUDHUUVWREDAS-BYPYZUCNSA-N	116.957	-1.018	50	40	AAGB	in-vitro
NNC(=O)[C@@H]1CCNNC1=O	3882991	VLVYSIGLXIKTGG-VKHMYHEASA-N	158.161	-2.383	50	40	AAGB	
C[C@H](N)B(O)O	195770491	MEJXSZPJYPOEIL-REOHCLBHSA-N	88.903	-1.654	50	40	AAGB	in-vitro
OB(O)c1cnn([C@@H]2CCOC2)c1	306880236	KNDRKBDRSLTBPA-SSDOTTSWSA-N	181.988	-1.476	50	40	AAGB	
CNC(=S)NNC=O	5566417	VEGDVPNETMEUAW-UHFFFAOYSA-N	133.176	-1.259	50	40	AAGB	
NNC(=O)C[C@H](O)CCl	67340652	AKYJWCQFGOQDJF-VKHMYHEASA-N	152.581	-1.034	50	40	AAGB	
CNC(=S)NNC(N)=O	5412949	ZERVXQFWUIIXSB-UHFFFAOYSA-N	148.191	-1.336	50	40	AAGB	
N[C@H](CCC(=O)O)B(O)O	195992191	SGBYCOUIJOKIHA-GSVOUGTGSA-N	146.939	-1.810	50	40	AAGB	
NNC(=O)C[C@@H]1COCCO1	675082371	ZEAQJFQRFWNDNE-RXMQYKEDSA-N	160.173	-1.218	50	40	AAGB	
NNC(=O)[C@H]1CNC(=O)C1	26422663	YBFBICBMBQEKSM-GSVOUGTGSA-N	143.146	-1.888	50	40	AAGB	in-vitro
CNC(=O)CNC(=O)NN	37225135	WBQIOHXMVKZVOC-UHFFFAOYSA-N	146.150	-2.095	50	40	AAGB	
C[C@]1(C(=O)NN)CCNC1=O	1119295971	KCXDLSKRRTVSCC-LURJTMIESA-N	157.173	-1.498	50	40	AAGB	
NNC(=O)[C@@H]1CCS(=O)(=O)C1	4218381	YHRCALKARIMHPT-SCSAIBSYSA-N	178.213	-1.589	50	40	AAGB	in-vitro
C[C@@H](O)[C@@H](O)C(=O)NN	1769562	XFRHTZHQFWFSDQ-PWNYCUMCSA-N	134.135	-2.282	50	40	AAGB	
COCCNC(=O)NN	34977813	SPGGZMJCZCMERJ-UHFFFAOYSA-N	133.151	-1.194	50	40	AAGB	
Cn1ncc(C(=O)NN)c1N	2580692	OFARNLCWFCSYMC-UHFFFAOYSA-N	155.161	-1.394	50	40	AAGB	
CN(NC(N)=O)C(N)=O	1723360	RWPPDUUPYSHGSK-UHFFFAOYSA-N	132.123	-1.420	50	40	AAGB	
O=Cc1ccc(O)c(B(O)O)c1	642814685	UZWDXMNHBAFRLN-UHFFFAOYSA-N	165.941	-1.116	50	40	AAGB	in-vitro
NNC(=O)C(=O)N1CCCC1	4904580	PHVBXZUPXHYKEB-UHFFFAOYSA-N	157.173	-1.401	50	40	AAGB	in-vitro
Cn1nc(OCC(=O)NN)ccc1=O	16847809	NEQCLZAREXRPEX-UHFFFAOYSA-N	198.182	-1.851	50	40	AAGB	
NNC(=O)C(N)=O	3860660	MOKRDWKSHLLYKM-UHFFFAOYSA-N	103.081	-2.538	50	40	AAGB	in-vitro
O=C(O)c1cncc(F)c1B(O)O	169855864	YNASDKWZMQUBQV-UHFFFAOYSA-N	184.919	-1.401	50	40	AAGB	
CC(C)(CO)[C@H](O)C(=O)NN	333843	GIEOPWBZNAVUBX-SCSAIBSYSA-N	162.189	-1.644	50	40	AAGB	
C[C@H](O)[C@@H](O)C(=O)NN	1769560	XFRHTZHQFWFSDQ-STHAYSLISA-N	134.135	-2.282	50	40	AAGB	
Cc1nocc1B(O)O	200987950	AAEGXJZTOOPPFG-UHFFFAOYSA-N	126.908	-1.337	50	40	AAGB	
Cc1nccc(B(O)O)c1N	238487539	JCETZOCJGBEFCZ-UHFFFAOYSA-N	151.962	-1.348	50	40	AAGB	
NNC(=O)C[N+](=O)[O-]	100007089	RDMOOVWZZPJQHM-UHFFFAOYSA-N	119.080	-1.747	50	40	AAGB	
CC(C)NC(=O)C(=O)NN	4206674	KOBHAYJHXPTFMU-UHFFFAOYSA-N	145.162	-1.499	50	40	AAGB	in-vitro
OB(O)c1ncco1	169983089	NRBQYBDDNGRAOR-UHFFFAOYSA-N	112.881	-1.646	50	40	AAGB	in-vitro
NNC(=O)NCC(=O)NC1CC1	36782750	JSVJCCJVMYHDPD-UHFFFAOYSA-N	172.188	-1.562	50	40	AAGB	
NNC(=O)COCC(=O)NN	1603226	BDDCLYANXRQQNB-UHFFFAOYSA-N	162.149	-3.017	50	40	AAGB	
NNC(=O)C(=O)NC1CC1	4206699	KZGPONZZYVUCGB-UHFFFAOYSA-N	143.146	-1.745	50	40	AAGB	in-vitro
O=c1cc[nH]cc1B(O)O	199022036	BFDQSAOKDNUDIM-UHFFFAOYSA-N	138.919	-1.945	50	40	AAGB	
NNC(=O)c1nnc(N)o1	16952808	MXDZSJVKBRLLSM-UHFFFAOYSA-N	143.106	-1.745	50	40	AAGB	
OB(O)c1cnn(C2CCOCC2)c1	203614991	WHGNHCWTWYXXJI-UHFFFAOYSA-N	196.015	-1.086	50	40	AAGB	in-vitro
Cn1ncc(B(O)O)c1[N+](=O)[O-]	1857794235	IHETXDFYXICGKB-UHFFFAOYSA-N	170.921	-1.992	50	40	AAGB	
CC(C)(C)NC(=O)C(=O)NN	4525751	XDXIXAZQRRFLLX-UHFFFAOYSA-N	159.189	-1.109	50	40	AAGB	
O=Cc1ccc(B(O)O)cn1	198040656	QZLRSNPWLRXKTB-UHFFFAOYSA-N	150.930	-1.426	50	40	AAGB	
NNC(=O)Nc1nonc1N	3897271	VJFIHHWMZLEQCY-UHFFFAOYSA-N	158.121	-1.353	50	40	AAGB	
COc1ccnc(B(O)O)c1	198083883	JFRFELMBEBUVKH-UHFFFAOYSA-N	152.946	-1.230	50	40	AAGB	
NNC(=O)c1n[nH]c(N)n1	16971468	OTVBQPLRHPLEHW-UHFFFAOYSA-N	142.122	-2.010	50	40	AAGB	
NNC(=O)C[C@H](O)C(=O)NN	2044834	LGWROMGRXCZCLA-REOHCLBHSA-N	162.149	-3.283	50	40	AAGB	
C[C@@H](O)CC(C(=O)NN)C(=O)NN	2365117	DPFVVIQXCUUHCL-GSVOUGTGSA-N	190.203	-2.647	50	40	AAGB	
O=S(=O)(O)S(=O)(=O)O	263584387	RMGVZKRVHHSUIM-UHFFFAOYSA-N	162.144	-1.323	50	40	AAGB	in-vitro
O=c1[nH]c2cccc(B(O)O)c2[nH]1	238626481	LCCKWEZSTOEUNM-UHFFFAOYSA-N	177.956	-1.464	50	40	AAGB	in-vitro
[N-]=[N+]=CC(=O)NCC(=O)NN	4215595	MOUDDNPBPJHZHZ-UHFFFAOYSA-N	157.133	-2.607	50	40	AAGB	
NNC(=O)CN1CCN2CCC[C@H]2C1	22028621	DNFXDHPNXRGGOO-QMMMGPOBSA-N	198.270	-1.244	50	40	AAGB	
Cn1nc(C(=O)Cl)c(=O)[nH]c1=O	1686835	ANEVFGXYKZVFFZ-UHFFFAOYSA-N	189.558	-1.152	50	40	AAGB	
Cc1nc(N)ncc1C(=O)NN	40448191	RGMWTRSJRIECJJ-UHFFFAOYSA-N	167.172	-1.029	50	40	AAGB	
CC(C)CNC(=O)C(=O)NN	15014086	SUAYOGDWYOTJHY-UHFFFAOYSA-N	159.189	-1.252	50	40	AAGB	
O=C1NCCc2cc(B(O)O)ccc21	169919301	WBRWWAFNHQVTDM-UHFFFAOYSA-N	190.995	-1.348	50	40	AAGB	
CC(=O)N[C@H](CCS)C(=O)NN	14981984	CRMPEIJSRPNMRH-RXMQYKEDSA-N	191.256	-1.199	50	40	AAGB	
CN(C)CCN[C@@H]1CC(=O)OC1=O	100623204	BLSLACGGBRQAHW-ZCFIWIBFSA-N	186.211	-1.020	50	40	AAGB	
NNC(=O)CN1C(=O)C=CC1=O	39082752	GVGAQZDNPZWHHD-UHFFFAOYSA-N	169.140	-2.099	50	40	AAGB	in-vitro
CC(=O)NNC(N)=O	13404423	XVTUILQTJLXDEI-UHFFFAOYSA-N	117.108	-1.294	50	40	AAGB	
COc1ncc([N+](=O)[O-])cc1B(O)O	2297735888	OARIUJIDRPCQMA-UHFFFAOYSA-N	197.943	-1.322	50	40	AAGB	
CCOC(=O)/C=C(\N)NNC=O	100918451	IPAHOCDJVYEYHV-HWKANZROSA-N	173.172	-1.400	50	40	AAGB	
NNC(=O)Cc1nnc(N)s1	1054357	ZDZQTKWNZZRHRX-UHFFFAOYSA-N	173.201	-1.347	50	40	AAGB	
NC(=O)c1cc(B(O)O)ccn1	228981440	HDYWRLYKYILRGH-UHFFFAOYSA-N	165.945	-2.140	50	40	AAGB	
OB(O)c1cnc(N2CC=CC2)nc1	199552367	BYRLZSXKNDERIG-UHFFFAOYSA-N	190.999	-1.467	50	40	AAGB	
CC(C)[C@H](N)C(=O)NN	1665630	NLEUAWOYBSSSDX-BYPYZUCNSA-N	131.179	-1.040	50	40	AAGB	
Cn1ncc(N)c1C(=O)NN	2534290	XDQOALXRFGSWJJ-UHFFFAOYSA-N	155.161	-1.394	50	40	AAGB	
CN(C)c1cnc(B(O)O)cn1	198083592	ONURTZRKGFNFRR-UHFFFAOYSA-N	166.977	-1.778	50	40	AAGB	
N#CC1=C(N)NCC1=O	12899091	NYRUKDNUGWOFCY-UHFFFAOYSA-N	123.115	-1.147	50	40	AAGB	
CNCC(=O)OC(=O)CNC	90210484	GPAYXCOQADGNAZ-UHFFFAOYSA-N	160.173	-1.505	50	40	AAGB	
CC(=O)N1CCS[C@H]1C(=O)NN	149919	NTUFGOOFRWCMFU-LURJTMIESA-N	189.240	-1.102	50	40	AAGB	
CC(/C=N/NC(N)=O)=N\NC(N)=O	18145749	IMWQMZMZPWIQBE-CPJVMOPCSA-N	186.175	-1.315	50	40	AAGB	
NC(=O)N/N=C/c1cc(=O)[nH]c(=O)[nH]1	1868225	OOESPNWBLCLGOI-KRXBUXKQSA-N	197.154	-1.935	50	40	AAGB	
CC(=O)CC(=O)NNC(N)=S	6022403	LXDRKGRDIOIJKG-UHFFFAOYSA-N	175.213	-1.170	50	40	AAGB	
NNC(=O)[C@@H](O)[C@@H](O)[C@@H](O)CO	4722016	GQRGREOAXWDDQQ-HZLVTQRSSA-N	180.160	-3.949	50	40	AAGB	in-vitro
NNC(=O)CCn1ccc(=O)[nH]c1=O	82471347	WHKOSJJDJSBBPL-UHFFFAOYSA-N	198.182	-2.083	50	40	AAGB	
CC1=NNC(=O)[C@@H]1CC(=O)NN	100609675	SPBOZWVKBVVFJU-SCSAIBSYSA-N	170.172	-1.512	50	40	AAGB	
NNC(=O)C1=NN=C(N)SC1	1410027	LQNFHPSVLOKGFX-UHFFFAOYSA-N	173.201	-1.606	50	40	AAGB	
Cn1cccc1B(O)O	169810293	SQQUTQRHEXZYNO-UHFFFAOYSA-N	124.936	-1.295	50	40	AAGB	
NNC(=O)[C@H]1Cc2cncn2C(=O)N1	1404752	KUDOGMHCBKSBGW-RXMQYKEDSA-N	195.182	-1.645	50	40	AAGB	
NNC(=O)c1n[nH]c(NN)nc1=O	17381112	LRRUHWFRVYONIN-UHFFFAOYSA-N	185.147	-2.946	50	40	AAGB	
CCC(=O)NNC(=N)N[N+](=O)[O-]	1742133	GUVCFNCMKVXPPC-UHFFFAOYSA-N	175.148	-1.267	50	40	AAGB	
CC(C)(CO)[C@@H](O)C(=O)NN	333844	GIEOPWBZNAVUBX-BYPYZUCNSA-N	162.189	-1.644	50	40	AAGB	
N#Cc1c[nH]nc1C(=O)NN	1400496	VVUNSGQOBVMFJM-UHFFFAOYSA-N	151.129	-1.115	50	40	AAGB	
NNC(=O)c1c[nH]c(=O)cc1O	17286171	NOOVROINOYLYCZ-UHFFFAOYSA-N	169.140	-1.316	50	40	AAGB	
N=C(N)NC(=N)NNC(N)=O	4811951	SUNRVUCAXYDUBQ-UHFFFAOYSA-N	159.153	-2.423	50	40	AAGB	
NC(=O)N/N=C\C(=O)O	4803288	QZSYGBNBQHRGKK-KTAJNNJTSA-N	131.091	-1.275	50	40	AAGB	
OB(O)c1cnn(C(F)F)c1	169992278	UOXFJNMDWKLYQZ-UHFFFAOYSA-N	161.904	-1.042	50	40	AAGB	
NNC(=O)[C@@H]1C[C@@H]1C(=O)O	604938315	SYHHRAFVDOTRIK-GBXIJSLDSA-N	144.130	-1.303	50	40	AAGB	
CC(=O)N1CCS[C@@H]1C(=O)NN	149921	NTUFGOOFRWCMFU-ZCFIWIBFSA-N	189.240	-1.102	50	40	AAGB	
NNC(=O)C1=NNC(=O)[C@H]1CCO	100711689	XGELPPUIEXXHCR-VKHMYHEASA-N	186.171	-2.539	50	40	AAGB	
NNC(=O)NC(=O)NN	4403894	GFQJOAYQSOWWOE-UHFFFAOYSA-N	133.111	-2.257	50	40	AAGB	
C[C@]1(/C=N/NC(N)=O)NC(=O)NC1=O	1595907	WBUPSMHSDYRXMK-ONJTYKPQSA-N	199.170	-1.761	50	40	AAGB	
NNC(=O)CC(=O)O	5494299	VQFGMXGRVLYFPX-UHFFFAOYSA-N	118.092	-1.549	50	40	AAGB	
N#CC1=C(N)N[C@H](CC(N)=O)C1=O	100642583	BSJWABJBEGROTR-SCSAIBSYSA-N	180.167	-1.903	50	40	AAGB	
CN(C)NC(=O)C(=O)NN(C)C	3164775	DWMVRSJYMGXBKL-UHFFFAOYSA-N	174.204	-1.828	50	40	AAGB	
N#C[C@@H](CC(=O)NN)C(=O)NN	3633249	NPGJUHZOWHIJLX-GSVOUGTGSA-N	171.160	-2.504	50	40	AAGB	
O=C=N[Si](N=C=O)(N=C=O)N=C=O	195764367	UVVUGWBBCDFNSD-UHFFFAOYSA-N	196.154	-1.235	50	40	AAGB	
COC(=O)c1cnn(CC(=O)NN)c1	35655628	JLCRKVZIXYBEBN-UHFFFAOYSA-N	198.182	-1.340	50	40	AAGB	
Cc1ccc(B(O)O)c(=O)[nH]1	200990529	KKBXEBLRWQXFOC-UHFFFAOYSA-N	152.946	-1.637	50	40	AAGB	
NC(=O)CC[C@@H]1NC(=O)OC1=O	97976207	UBAGQWVWTSZVDI-VKHMYHEASA-N	172.140	-1.113	50	40	AAGB	
COc1cccnc1B(O)O	169888072	AGWPKYDCLMHNIE-UHFFFAOYSA-N	152.946	-1.230	50	40	AAGB	
N#Cc1cnc(B(O)O)cn1	169810348	YIPQTJXMFDGXNJ-UHFFFAOYSA-N	148.918	-1.972	50	40	AAGB	
CN(C)Cc1cncc(B(O)O)c1	170024474	XRFQFXDMBAELAK-UHFFFAOYSA-N	180.016	-1.177	50	40	AAGB	
CC[C@@H](C)NC(=O)C(=O)NN	15014101	QEPLQDNDLVOSHK-SCSAIBSYSA-N	159.189	-1.109	50	40	AAGB	
NNC(=O)NCCN1CCOCC1	71500168	ITSYZTIDOHJCEK-UHFFFAOYSA-N	188.231	-1.509	50	40	AAGB