smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C/C=C\N[C@@H](C(=O)O)[C@@H](O)CC=O	33821247	DIQBZADGQQVQIO-WHFQOLMOSA-N	201.178	-1.308	50	1	BAGF	in-vitro
CN(CC(=O)O)NC(=O)C[C@H](N)[C@@H]1C[C@@H]1CN	26840324	IAOBUDXBBONHOF-PRJMDXOYSA-N	244.295	-1.654	50	1	BAGF	
O[C@@H]1[C@H](Cl)[C@]2(O)CO[C@@H]3OCC[C@@]1(O)[C@H]32	2356681258	NVZJTJSPSPQHCW-IWMMPAJRSA-N	236.651	-1.177	50	1	BAGF	
O=C1C(CO)=C[C@@H](O)[C@@H](O)[C@H]1Br	1857752833	LEAJUGIPDBPIEB-JCGDXUMPSA-N	237.049	-1.027	50	1	BAGF	
CC(=O)Nc1cc(C(=O)O)cc([B-](O)(O)O)c1	199226870	ZONDIXDEBAKRPT-UHFFFAOYSA-N	240.000	-1.534	50	1	BAGF	in-vitro
O[C@@H]1[C@@H](Cl)[C@@]2(O)CO[C@H]3OCC[C@]1(O)[C@H]32	238766388	NVZJTJSPSPQHCW-BARZSYDPSA-N	236.651	-1.177	50	1	BAGF	
COC(=O)N/N=C(\C)C1C(=O)NC(=O)NC1=O	103237734	FXFYVYBIJRRVMC-QDEBKDIKSA-N	242.191	-1.300	50	1	BAGF	
OC[C@H]1N[C@H](CCl)[C@H](O)[C@@H](O)[C@H]1O	169321437	XNYVYRCSCNSRSL-ULQPCXBYSA-N	211.645	-2.359	50	1	BAGF	
O=C(O)[C@H]1NCC[C@@H]1c1cccc(B(O)O)c1	1772575632	KSMBFHXOBKTKBJ-ZJUUUORDSA-N	235.048	-1.104	50	1	BAGF	
NNC(=O)[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	253780542	KXYIPPQUVZPZCQ-RXRWUWDJSA-N	222.197	-4.181	50	1	BAGF	
O=P(O)(O)O[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O	95635728	DGVIESZNPVJDPQ-AIHAYLRMSA-N	248.555	-1.219	50	1	BAGF	in-vitro
C[Si]1(C)OB(O)c2cccc(B(O)O)c21	1857577147	LLXRWACIGAZTTJ-UHFFFAOYSA-N	221.890	-2.504	50	1	BAGF	
NNC(=O)[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	40670645	KXYIPPQUVZPZCQ-BYIBVSMXSA-N	222.197	-4.181	50	1	BAGF	
NC(=O)NNC(=O)c1nc[nH]c1[N+](=O)[O-]	1649661	YHUAXGVTPFKBRR-UHFFFAOYSA-N	214.141	-1.369	50	1	BAGF	
NNC(=O)c1cc(=O)[nH]c2[nH]c(=O)[nH]c(=O)c12	98085759	LIQOHWBSICRLDW-UHFFFAOYSA-N	237.175	-2.492	50	1	BAGF	
N=C(N)NC[C@@](N)(CCCCB(O)O)C(=O)O	1857572574	ICORRWRAEWOINO-QMMMGPOBSA-N	246.076	-2.105	50	1	BAGF	
CO[C@@H]1OC[C@@H](O)[C@@H](NC(=O)N(C)N=O)[C@@H]1O	16977319	MKNRCXHOUKTKSK-MVIOUDGNSA-N	249.223	-1.598	50	1	BAGF	
CNNC(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	299823564	QVCQMBWHTQZQBT-ZFYZTMLRSA-N	236.224	-3.921	50	1	BAGF	
C[Si]1(C)OB(O)c2cc(B(O)O)cc(F)c21	1857606112	CJYGFWCYRNORRC-UHFFFAOYSA-N	239.880	-2.365	50	1	BAGF	
O=C1C(CO)=C[C@H](O)[C@H](O)[C@@H]1Br	2356334658	LEAJUGIPDBPIEB-BFHQHQDPSA-N	237.049	-1.027	50	1	BAGF	
CN(CC(=O)O)NC(=O)C[C@H](N)[C@@H]1C[C@@H]1N	53151262	ICNLAIKPNJRCTD-VQVTYTSYSA-N	230.268	-1.901	50	1	BAGF	
NC[C@H](O)C[C@@H](N)CC(=O)NNCC(=O)O	473137660	ZBALAFIAVMIDQY-PHDIDXHHSA-N	234.256	-2.881	50	1	BAGF	
NNC(=O)c1cnc2c(=O)[nH]c(N)nc2n1	72182619	GSFGXJOCFRGGGL-UHFFFAOYSA-N	221.180	-2.101	50	1	BAGF	
O[C@@H]1[C@H](Cl)[C@]2(O)CO[C@@H]3OCC[C@@]1(O)[C@@H]32	2356681260	NVZJTJSPSPQHCW-VQDAVSSVSA-N	236.651	-1.177	50	1	BAGF	
CC(C)C(=O)O[C@H]1C(C=O)=C[C@H](O)[C@@H](O)[C@@H]1O	212607351	TWOYHFIJNHPEEO-JXUBOQSCSA-N	244.243	-1.224	50	1	BAGF	
NNC(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	3833808	KXYIPPQUVZPZCQ-VFUOTHLCSA-N	222.197	-4.181	50	1	BAGF	
O=C1C(CO)=C[C@H](O)[C@@H](O)[C@H]1Br	2356334660	LEAJUGIPDBPIEB-KZLJYQGOSA-N	237.049	-1.027	50	1	BAGF	
NNC(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	26840574	KXYIPPQUVZPZCQ-DGPNFKTASA-N	222.197	-4.181	50	1	BAGF	
O=P(O)(O)O[C@H]1O[C@H](CCl)[C@@H](O)[C@H]1O	95635729	DGVIESZNPVJDPQ-TXICZTDVSA-N	248.555	-1.219	50	1	BAGF	in-vitro
NNC(=O)[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	40475063	KXYIPPQUVZPZCQ-URLGYRAOSA-N	222.197	-4.181	50	1	BAGF	
NNC(=O)[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	253780536	KXYIPPQUVZPZCQ-PHYPRBDBSA-N	222.197	-4.181	50	1	BAGF	
C=C(C#N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356584414	DBRWANAQMUPTPJ-MQIGXGKASA-N	245.231	-2.117	50	1	BAGF	
CC(=O)OC(=O)C[C@@](O)(CC(=O)O)C(=O)O	95626033	WWXUGNUFCNYMFK-QMMMGPOBSA-N	234.160	-1.243	50	1	BAGF	in-man
CN(CC(=O)O)NC(=O)C[C@H](N)/C=C(\F)CN	26840370	ICBITUNBPFPNOX-DORPFBBESA-N	248.258	-1.437	50	1	BAGF	
NC(=O)C(=O)N/N=C/c1c(O)cc(O)cc1O	49109786	WHDISWAMOMYUMU-QDEBKDIKSA-N	239.187	-1.261	50	1	BAGF	
NNC(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	26840581	KXYIPPQUVZPZCQ-FDROIEKHSA-N	222.197	-4.181	50	1	BAGF	
O[C@@H]1[C@H](Cl)[C@]2(O)CO[C@@H]3OCC[C@]1(O)[C@H]32	2356681259	NVZJTJSPSPQHCW-QSNOTKFUSA-N	236.651	-1.177	50	1	BAGF	
CN(CC(=O)O)NC(=O)[C@@H](N)CCCN	473131831	PKIFABUDIIRHPZ-LURJTMIESA-N	218.257	-1.900	50	1	BAGF	
NNC(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	253752347	KXYIPPQUVZPZCQ-AIECOIEWSA-N	222.197	-4.181	50	1	BAGF	
CN1C(=O)N[C@@]2(OO)C(=O)NC(=O)N=C12	223254619	JQXTWGOGXIASQD-LURJTMIESA-N	214.137	-1.524	50	1	BAGF	in-vitro
NNC(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	40670642	KXYIPPQUVZPZCQ-RWOPYEJCSA-N	222.197	-4.181	50	1	BAGF	
NN(CC(=O)O)C(=O)C[C@H](O)C(=O)O	98209194	HVEULRKNJMQVQC-VKHMYHEASA-N	206.154	-2.391	50	1	BAGF	in-vitro
NNC(=O)[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	26840578	KXYIPPQUVZPZCQ-MDMQIMBFSA-N	222.197	-4.181	50	1	BAGF	
NNC(=O)[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	26839631	KXYIPPQUVZPZCQ-KGJVWPDLSA-N	222.197	-4.181	50	1	BAGF	
N=C(N)NC[C@](N)(CCCCB(O)O)C(=O)O	1857572573	ICORRWRAEWOINO-MRVPVSSYSA-N	246.076	-2.105	50	1	BAGF	
NNC(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	40670636	KXYIPPQUVZPZCQ-QBFJYBIGSA-N	222.197	-4.181	50	1	BAGF	
CC(=O)N[C@@H](Cn1cc(C(=O)O)nn1)B(O)O	473127047	ADMBLSVYKRHQDN-LURJTMIESA-N	242.000	-2.507	50	1	BAGF	
CC1=NC(=O)NC(=O)/C1=C\NNC(=O)[C@H](C)N	15952536	KYEHEASYLXXMLP-XVZWPQLSSA-N	239.235	-1.451	50	3	BAGF	
NCS(=O)(=O)c1cccc(B(O)O)c1	208612455	USFAUQUAACVPKF-UHFFFAOYSA-N	215.039	-1.944	50	1	BAGF	
CNNC(=O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4134460	QVCQMBWHTQZQBT-XUUWZHRGSA-N	236.224	-3.921	50	1	BAGF	
CC(C)C(=O)O[C@H]1C(C=O)=C[C@@H](O)[C@@H](O)[C@@H]1O	83923701	TWOYHFIJNHPEEO-IMSYWVGJSA-N	244.243	-1.224	50	1	BAGF	in-vitro
NCS(=O)(=O)c1ccc(B(O)O)cc1	208606607	FVKWANRRDKZQDD-UHFFFAOYSA-N	215.039	-1.944	50	1	BAGF	
N[C@@H](CSCC[B-](O)(O)O)C(=O)O	195757320	XLVRIIJULVQAMP-BYPYZUCNSA-N	210.040	-1.953	50	1	BAGF	in-vivo
NNC(=O)[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	26840571	KXYIPPQUVZPZCQ-SXUWKVJYSA-N	222.197	-4.181	50	1	BAGF	
CN(CC(=O)O)NC(=O)C[C@H](N)C[C@@H]1C[C@@H]1N	26838326	DDFLHYUUUXHSII-PRJMDXOYSA-N	244.295	-1.511	50	1	BAGF	
C/C(NNC(=O)C(N)=O)=C1/C=CC(=O)C=C1O	100521733	FSAZWZYDQHBMGG-FNORWQNLSA-N	237.215	-1.053	50	3	BAGF	
CCNC(=O)CN(C)NC(=O)C[C@@H](N)CCN	473128601	CPVKQCHKSMPUDU-QMMMGPOBSA-N	245.327	-1.848	50	1	BAGF	
NNC(=O)CNC(=O)c1ccccc1N	1772644630	XANGKZFCZDQTRZ-UHFFFAOYSA-N	208.221	-1.012	50	1	BAGF	
O[C@H]1O[C@H](CBr)[C@H](O)[C@H](O)[C@H]1O	49802294	HMQFPHZJIMIFTL-PHYPRBDBSA-N	243.053	-1.819	50	1	BAGF	
N#CC=CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356693456	JCBRWHGFOXGWGX-MQIGXGKASA-N	245.231	-2.117	50	1	BAGF	
O=C1C(CO)=C[C@H](O)[C@H](O)[C@H]1Br	2356334661	LEAJUGIPDBPIEB-VPLCAKHXSA-N	237.049	-1.027	50	1	BAGF	
NC(=O)c1ncn2c(=O)n(CCl)nnc12	13218820	JPRKRRQKCOHYIB-UHFFFAOYSA-N	228.599	-1.419	50	1	BAGF	
CO[C@@H]1OC[C@@H](O)[C@H](NC(=O)N(C)N=O)[C@H]1O	199771952	MKNRCXHOUKTKSK-XZBKPIIZSA-N	249.223	-1.598	50	1	BAGF	
CCOC(=O)CN(C)NC(=O)C[C@@H](N)CCN	473132439	SLWLKXOVFIUKTA-QMMMGPOBSA-N	246.311	-1.421	50	1	BAGF	
O[C@@H]1[C@@H](CBr)O[C@@H](O)[C@H](O)[C@H]1O	29311617	HMQFPHZJIMIFTL-VFUOTHLCSA-N	243.053	-1.819	50	1	BAGF	in-vitro
CO[C@@H]1OC[C@H](O)[C@@H](NC(=O)N(C)N=O)[C@@H]1O	16977329	MKNRCXHOUKTKSK-BNHYGAARSA-N	249.223	-1.598	50	3	BAGF	
OC[C@H]1C[C@H](O)[C@@H](Cl)[C@H](O)[C@H]1CO	1857651949	ICFJYJZFWMWXED-DWOUCZDBSA-N	210.657	-1.064	50	1	BAGF	
O[C@@H]1[C@H](Cl)[C@]2(O)CO[C@@H]3OCC[C@]1(O)[C@@H]32	2356681257	NVZJTJSPSPQHCW-AXKQONKPSA-N	236.651	-1.177	50	1	BAGF	
CN(CC(=O)O)NC(=O)C[C@H](N)/C=C(/F)CN	26835673	ICBITUNBPFPNOX-XBNAYDIESA-N	248.258	-1.437	50	1	BAGF	
CN(CC(=O)O)NC(=O)C[C@H](N)[C@H]1C[C@@H]1N	53151263	ICNLAIKPNJRCTD-ACZMJKKPSA-N	230.268	-1.901	50	1	BAGF	
NNC(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	58482262	KXYIPPQUVZPZCQ-FPRJBGLDSA-N	222.197	-4.181	50	1	BAGF	
CN(CC(=O)O)NC(=O)[C@@H](N)CCN	473132739	VQIYKAPEYBIRBY-YFKPBYRVSA-N	204.230	-2.290	50	1	BAGF	
CC(C)C(=O)O[C@@H]1C(C=O)=C[C@@H](O)[C@@H](O)[C@H]1O	83923700	TWOYHFIJNHPEEO-ZYUZMQFOSA-N	244.243	-1.224	50	1	BAGF	in-vitro
O=C1C(CO)=C[C@@H](O)[C@@H](O)[C@@H]1Br	1857751144	LEAJUGIPDBPIEB-WYDQCIBASA-N	237.049	-1.027	50	1	BAGF	
NNC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	16136233	DSSOAANULUSBGQ-NEEWWZBLSA-N	210.186	-4.588	50	1	BAGF	
C[C@](N)(CCCC[B-](O)(O)O)C(=O)O	198683854	QCQHNLBDTJIODE-ZETCQYMHSA-N	206.027	-1.126	50	1	BAGF	in-vitro
O=C1C(CO)=C[C@H](O)[C@@H](O)[C@@H]1Br	2356334659	LEAJUGIPDBPIEB-HBPOCXIASA-N	237.049	-1.027	50	1	BAGF	
NNC(=O)[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	40475066	KXYIPPQUVZPZCQ-GNFDWLABSA-N	222.197	-4.181	50	1	BAGF	
C=C(C#N)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	169645726	DBRWANAQMUPTPJ-HOTMZDKISA-N	245.231	-2.117	50	1	BAGF	
CC(=O)OC(=O)C[C@](O)(CC(=O)O)C(=O)O	95626034	WWXUGNUFCNYMFK-MRVPVSSYSA-N	234.160	-1.243	50	1	BAGF	in-man
C[Si]1(C)OB(O)c2ccc(B(O)O)cc21	1857571373	HBOIQGUKBADNDQ-UHFFFAOYSA-N	221.890	-2.504	50	1	BAGF	
CN(CC(=O)O)NC(=O)C[C@H](N)/C=C/CN	26837452	WEYLBSQOQABWKL-TYWZFMJISA-N	230.268	-1.734	50	1	BAGF	
C=C(C#N)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356584413	DBRWANAQMUPTPJ-KGDYZURWSA-N	245.231	-2.117	50	1	BAGF	
N[C@@H](CC(=O)OC(=O)C(=O)O)C(=O)O	58633625	KIMLIGRTULKOOV-REOHCLBHSA-N	205.122	-2.057	50	1	BAGF	in-vitro
CO[C@@H]1OC[C@H](O)[C@H](NC(=O)N(C)N=O)[C@@H]1O	255987785	MKNRCXHOUKTKSK-ZTYPAOSTSA-N	249.223	-1.598	50	3	BAGF	
NNC(=O)[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O	40475064	KXYIPPQUVZPZCQ-RUTHBDMASA-N	222.197	-4.181	50	1	BAGF	
NNC(=O)CNC(=O)c1cc(N)cc(N)c1	35259124	OMWHGWHNJUFCIR-UHFFFAOYSA-N	223.236	-1.429	50	1	BAGF	
CN(CC(=O)O)NC(=O)C[C@@H](N)CCN	206717833	RGEUTXGZNYOZGX-LURJTMIESA-N	218.257	-1.900	50	1	BAGF	
CC(C)C(=O)O[C@H]1C(C=O)=C[C@@H](O)[C@@H](O)[C@H]1O	83923698	TWOYHFIJNHPEEO-KYXWUPHJSA-N	244.243	-1.224	50	1	BAGF	in-vitro
N#CC=CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356693455	JCBRWHGFOXGWGX-KGDYZURWSA-N	245.231	-2.117	50	1	BAGF	
COC(=O)N/N=C/C1C(=O)NC(=O)NC1=O	103237731	XHABGWPRIHNFQH-KRXBUXKQSA-N	228.164	-1.690	50	1	BAGF	
NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NN	1857556293	BNGHRGOAYYNAPW-ZETCQYMHSA-N	240.267	-2.224	50	1	BAGF	
CN(CC(=O)O)NC(=O)C[C@H](N)[C@H]1C[C@H]1CN	253749928	IAOBUDXBBONHOF-FXQIFTODSA-N	244.295	-1.654	50	1	BAGF	
CC(=O)N/N=C(\NCC(=O)O)NNC(C)=O	28250790	JBPAXMUDZVIJEO-UHFFFAOYSA-N	231.212	-2.292	50	1	BAGF	
NC(=O)N/N=C(\NCC(=O)O)NNC(N)=O	28250795	CCWGCOMGNKQSPA-UHFFFAOYSA-N	233.188	-3.227	50	1	BAGF	
CO[C@@H]1OC[C@H](O)[C@@H](NC(=O)N(C)N=O)[C@H]1O	255987783	MKNRCXHOUKTKSK-BDVNFPICSA-N	249.223	-1.598	50	3	BAGF	
CO[C@H]1OC[C@@H](O)[C@@H](NC(=O)N(C)N=O)[C@@H]1O	16977323	MKNRCXHOUKTKSK-JWXFUTCRSA-N	249.223	-1.598	50	1	BAGF	
O=C1N=C2NC(=O)NC(=O)[C@]2(OO)N1	223254697	XHKXPKDICPOLRC-YFKPBYRVSA-N	200.110	-1.867	50	1	BAGF	in-vitro
NNC(=O)[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	26839638	KXYIPPQUVZPZCQ-QYESYBIKSA-N	222.197	-4.181	50	1	BAGF	
NCC(=O)NNc1ccc(S(N)(=O)=O)cc1	13800433	ATOIZLGOZVMFQV-UHFFFAOYSA-N	244.276	-1.264	50	1	BAGF	
CC(C)[C@H](N)C(=O)N1CSC[C@H]1B(O)O	170098556	IAXFZVFUACWVDO-BQBZGAKWSA-N	232.114	-1.117	50	1	BAGF	
Nc1nnnn1NC(=O)NCCCl	17222914	QRYOFHJRKDJEON-UHFFFAOYSA-N	205.609	-1.253	50	1	BAGF	
O=C/C=C\N[C@@H](C(=O)O)[C@H](O)CC=O	33821248	DIQBZADGQQVQIO-BTIMCXLTSA-N	201.178	-1.308	50	1	BAGF	in-vitro
CN(CC(=O)O)NC(=O)C[C@@H](N)CCCCN	473133082	WXRWMPLXEZFEJA-QMMMGPOBSA-N	246.311	-1.120	50	1	BAGF	
NC(=O)[C@@H](CO)NC(=O)N(CCCl)N=O	27982501	MIXRWFOLLGDPHJ-SCSAIBSYSA-N	238.631	-1.236	50	1	BAGF	
NC(=O)[C@H](CO)NC(=O)N(CCCl)N=O	27982505	MIXRWFOLLGDPHJ-BYPYZUCNSA-N	238.631	-1.236	50	1	BAGF	
CO[C@H]1OC[C@H](O)[C@@H](NC(=O)N(C)N=O)[C@@H]1O	16977334	MKNRCXHOUKTKSK-VZFHVOOUSA-N	249.223	-1.598	50	1	BAGF	
N#C/C=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	39037866	JCBRWHGFOXGWGX-ULFQOSQLSA-N	245.231	-2.117	50	1	BAGF	
CN(CC(=O)O)NC(=O)C[C@@H](N)CN	473127262	AUOMYIIUTKZEOD-RXMQYKEDSA-N	204.230	-2.290	50	1	BAGF	
CO[C@@H]1OC[C@H](O)[C@H](NC(=O)N(C)N=O)[C@H]1O	255987784	MKNRCXHOUKTKSK-VWDOSNQTSA-N	249.223	-1.598	50	3	BAGF	
O[C@H]1O[C@@H](CBr)[C@@H](O)[C@@H](O)[C@@H]1O	17063801	HMQFPHZJIMIFTL-KGJVWPDLSA-N	243.053	-1.819	50	1	BAGF	
CN(CC(=O)O)NC(=O)C[C@H](N)C[C@H]1C[C@@H]1N	26838330	DDFLHYUUUXHSII-RNJXMRFFSA-N	244.295	-1.511	50	1	BAGF	
NNC(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4134456	KXYIPPQUVZPZCQ-DVKNGEFBSA-N	222.197	-4.181	50	1	BAGF	
OC[C@H]1C[C@H](Cl)[C@@H](O)[C@H](O)[C@H]1CO	1857768205	QURRQNGCDJWXDG-DWOUCZDBSA-N	210.657	-1.064	50	1	BAGF	
Nc1nnnn1CC(=O)N/N=C\c1ccccn1	4460019	NSQHMQHHEJFXJJ-XGICHPGQSA-N	246.234	-1.199	50	1	BAGF	
NNC(=O)[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O	40670639	KXYIPPQUVZPZCQ-GKFJPSPNSA-N	222.197	-4.181	50	1	BAGF	
O=C(NC[B-](O)(O)O)c1ccccc1[N+](=O)[O-]	199226740	YKMUZZUWSQWVEH-UHFFFAOYSA-N	240.988	-1.220	50	1	BAGF	in-vitro
C=C1C=C(C)N2N=C(C(=O)NN)NC2=N1	958004502	GMLWEQHROMTWJJ-UHFFFAOYSA-N	206.209	-1.018	50	1	BAGF	
NNC(=O)[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	26839642	KXYIPPQUVZPZCQ-RDQKPOQOSA-N	222.197	-4.181	50	1	BAGF	
CN(CC(=O)O)NC(=O)C[C@H](N)[C@@H]1C[C@H]1CN	253749938	IAOBUDXBBONHOF-RNJXMRFFSA-N	244.295	-1.654	50	1	BAGF	
NNC(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	26839635	KXYIPPQUVZPZCQ-TVIMKVIFSA-N	222.197	-4.181	50	1	BAGF	
CN(CC(=O)O)NC(=O)C[C@H](N)C[C@H]1C[C@H]1N	299804990	DDFLHYUUUXHSII-XLPZGREQSA-N	244.295	-1.511	50	1	BAGF	
O[C@@H]1[C@H](O)O[C@@H](CBr)[C@@H](O)[C@H]1O	17063799	HMQFPHZJIMIFTL-SXUWKVJYSA-N	243.053	-1.819	50	1	BAGF	
CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]1Cl	2178319833	CABPEWWDTIBTGE-WXUMCUSRSA-N	239.655	-1.831	50	1	BAGF	
CC(C)C(=O)O[C@@H]1C(C=O)=C[C@@H](O)[C@@H](O)[C@@H]1O	83923704	TWOYHFIJNHPEEO-DOLQZWNJSA-N	244.243	-1.224	50	1	BAGF	in-vitro
NNC(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	40475065	KXYIPPQUVZPZCQ-PQMKYFCFSA-N	222.197	-4.181	50	1	BAGF	
CCCC(=O)O[C@H]1C(C=O)=C[C@H](O)[C@@H](O)[C@@H]1O	212629457	OUTLGHADESIIQU-VFRUTBLMSA-N	244.243	-1.080	50	1	BAGF	
CN(CC(=O)O)NC(=O)C[C@H](N)[C@H]1C[C@@H]1CN	26840328	IAOBUDXBBONHOF-CSMHCCOUSA-N	244.295	-1.654	50	1	BAGF