smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(C)CC=C(C(=O)NN)C(=O)NN	4402138	VPYCLKXFVDJFCT-UHFFFAOYSA-N	200.242	-1.061	50	40	BAGB	
CN(C)N(C=O)[C@H]1CS(=O)(=O)C[C@@H]1O	217404789	CXHBHTDSBNYIEQ-BQBZGAKWSA-N	222.266	-1.921	50	40	BAGB	
NC(N)=NNC(=O)CCC(=O)NN=C(N)N	6292518	KKOVLCLSOTXPKJ-UHFFFAOYSA-N	230.232	-3.624	50	40	BAGB	
O[C@H](CCl)[C@@H](O)[C@H](O)[C@H](O)CCl	4692159	VSYOJRJNYPFTHS-KVTDHHQDSA-N	219.064	-1.092	50	40	BAGB	
CCCOC[C@@H](O)CC(C(=O)NN)C(=O)NN	4677250	ABUDHZGCVVVYQC-LURJTMIESA-N	248.283	-2.240	50	40	BAGB	
O=CN/N=C1\N[C@H]2CS(=O)(=O)C[C@H]2S1	5613080	ZGHWTJJHNNQEMJ-CRCLSJGQSA-N	235.290	-1.495	50	40	BAGB	
O=C1NN=C[C@@H](N2CCNCC2)[C@H]1Cl	98175268	AXFFLSNWRPPFHD-RNFRBKRXSA-N	216.672	-1.017	50	40	BAGB	
CO[C@H]1O[C@@H](CCl)[C@@H](O)[C@@H](O)[C@@H]1O	5063406	TZECRHYTLKLTSH-XUVCUMPTSA-N	212.629	-1.321	50	40	BAGB	
C[C@@]12OC(N)=C(C#N)[C@@]1(C#N)C(N)=NC2=O	2294808	WAORKGBAYLNZLN-IUCAKERBSA-N	217.188	-1.123	50	40	BAGB	
C[C@@H](C(=O)NN)C(O)[C@@H](C)C(=O)NN	1716973	QRRUYYYATAOCPC-QWWZWVQMSA-N	204.230	-2.401	50	40	BAGB	
Cc1cc(C(=O)NNCS(=O)(=O)O)[nH]n1	6694264	MZQRVOKRIRRWKX-UHFFFAOYSA-N	234.237	-1.202	50	40	BAGB	
Cc1cc(=O)n2ncc(C(=O)NN)c2[nH]1	70451467	NJLCDWCIRJLLAD-UHFFFAOYSA-N	207.193	-1.065	50	40	BAGB	
NNC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	4722019	MDIUUGYVVUPBII-URLGYRAOSA-N	240.212	-5.227	50	40	BAGB	
CC[C@@]1(/C=N\NC(N)=O)NC(=O)NC1=O	17284495	DLKSFTNULMBYEZ-MEVQIBDESA-N	213.197	-1.371	50	40	BAGB	
COC(=O)[C@H]1C(=O)OC(=O)[C@@H]1C(=O)OC	100294553	PLVIZZXOQLUCML-IMJSIDKUSA-N	216.145	-1.352	50	40	BAGB	
CN(C)C(=O)Cc1ccc(B(O)O)cc1	204247769	WIOUZWFGTCIABA-UHFFFAOYSA-N	207.038	-1.003	50	40	BAGB	
CCOC(=O)C(=O)C(=O)NN(C)C1=NCCN1	31862402	RGAXBZLGTKUTDS-UHFFFAOYSA-N	242.235	-1.959	50	40	BAGB	
NNC(=O)Cc1nc(-c2cnccn2)n[nH]1	26507916	VYVLKRYVLYAKHY-UHFFFAOYSA-N	219.208	-1.206	50	40	BAGB	
NNC(=O)Cn1nc(-c2ccccc2)n(N)c1=O	1106884	KORLOJIXQUJTFS-UHFFFAOYSA-N	248.246	-1.585	50	40	BAGB	
NC(=O)NC(=O)[C@H](Cl)P(=O)(O)O	10434605	IPZJBFLZKLVSMC-PVQJCKRUSA-N	216.517	-1.076	50	40	BAGB	
COC(=O)COc1ccc(B(O)O)cn1	200907802	RSEOANUIYJWZMM-UHFFFAOYSA-N	210.982	-1.687	50	40	BAGB	
N[C@@H](O)C(=O)NNCc1ccc(O)c(O)c1O	21986528	HMIDLGPPYWJGFS-QMMMGPOBSA-N	243.219	-1.799	50	40	BAGB	
O=c1[nH]c(=O)c2ccc(B(O)O)cc2[nH]1	199743182	DNNMLUJMNBEPLJ-UHFFFAOYSA-N	205.966	-2.104	50	40	BAGB	
NNC(=O)CC(O)(CC(=O)NN)C(=O)NN	60011792	TZMACLAARXHRRZ-UHFFFAOYSA-N	234.216	-4.533	50	40	BAGB	
NC(=O)N/N=C(/CCC(=O)O)C(=O)O	4782975	UOLSCGMIPZRQSS-BAQGIRSFSA-N	203.154	-1.040	50	40	BAGB	
Cc1c(C(=O)NN)nnn1-c1nonc1N	1922655	GNCGOTXJDMEYNY-UHFFFAOYSA-N	224.184	-1.856	50	40	BAGB	
O=C(O)C[C@](O)(CC(=O)OO)C(=O)O	59819816	LRDUPNFEHGGCHQ-LURJTMIESA-N	208.122	-1.317	50	40	BAGB	
NC(=S)NNC(=O)c1nc[nH]c1[N+](=O)[O-]	3766847	HSDDDUHKEZOXTA-UHFFFAOYSA-N	230.209	-1.204	50	40	BAGB	
NNC(=O)NCCCCCCNC(=O)NN	1551115	ONVIQMBBLGJETK-UHFFFAOYSA-N	232.288	-1.107	50	40	BAGB	
CC(C)OC[C@@H](O)CC(C(=O)NN)C(=O)NN	5008248	HPIVEPVURSBUTN-LURJTMIESA-N	248.283	-2.242	50	40	BAGB	
CC(=O)N/N=c1/[nH]c2ncnc(N)c2[nH]1	227167367	BKWFRBDXDZOGRH-UHFFFAOYSA-N	207.197	-1.180	50	40	BAGB	
CCOC(=O)N1CCN(C(=O)C(=O)NN)CC1	2025709	FFXYOMXXROMCPB-UHFFFAOYSA-N	244.251	-1.723	50	40	BAGB	
O=CN/N=C1\N[C@@H]2CS(=O)(=O)C[C@H]2S1	5613044	ZGHWTJJHNNQEMJ-RFZPGFLSSA-N	235.290	-1.495	50	40	BAGB	
NC(=O)N/N=C/[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	4691995	NOUQGOYNEGWDCZ-HIYKHBHDSA-N	237.212	-3.924	50	40	BAGB	
CO[C@H]1OC[C@@H](O)[C@H](NC(=O)N(C)N=O)[C@H]1O	5120890	MKNRCXHOUKTKSK-UCROKIRRSA-N	249.223	-1.598	50	40	BAGB	
Cn1c(N)c(NC(=O)CCl)c(=O)n(C)c1=O	1687594	OFJFVYBUSYWMQA-UHFFFAOYSA-N	246.654	-1.157	50	40	BAGB	
O=CN/N=C1\N[C@H]2CS(=O)(=O)C[C@@H]2S1	5613087	ZGHWTJJHNNQEMJ-WHFBIAKZSA-N	235.290	-1.495	50	40	BAGB	
NNC(=O)C(=O)NCCCN1CCOCC1	19831305	IBGLJUXHUWFQJV-UHFFFAOYSA-N	230.268	-2.185	50	40	BAGB	
N#C[C@](O)(CO)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	104374886	OOHNPHCPACAUKW-HEIBUPTGSA-N	237.208	-4.331	50	40	BAGB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NN	36962913	PVFLFSWSYWLYCD-UHFFFAOYSA-N	212.209	-1.706	50	40	BAGB	
CC(C)OCCCNC(=O)C(=O)NN	9233399	SWZCWNVFCANJSC-UHFFFAOYSA-N	203.242	-1.092	50	40	BAGB	
NNC(=O)CN1CCS(=O)(=O)CC1	52518706	ONWZKWJYAICTRG-UHFFFAOYSA-N	207.255	-2.293	50	40	BAGB	
CN(C)N(C=O)[C@@H]1CS(=O)(=O)C[C@H]1O	217404873	CXHBHTDSBNYIEQ-RNFRBKRXSA-N	222.266	-1.921	50	40	BAGB	
NNC(=O)c1csc(NNC(N)=O)n1	3768018	ANPNJYIMCUTFCR-UHFFFAOYSA-N	216.226	-1.258	50	40	BAGB	
COc1ncc(B(O)O)cc1NS(C)(=O)=O	309150165	RQXJNICEXISRAV-UHFFFAOYSA-N	246.053	-1.859	50	40	BAGB	
NC(=O)N/N=C(\Cl)C(=O)NNC(N)=O	104161655	HQAZTERQGNYGOG-QPIMQUGISA-N	222.592	-2.094	50	40	BAGB	
CC[C@H](Sc1n[nH]c(=O)[nH]c1=O)C(=O)NN	1799347	SYZKRFVEIZBEDS-VKHMYHEASA-N	245.264	-1.681	50	40	BAGB	
N#C[C@](O)(CO)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO	104374884	OOHNPHCPACAUKW-BJNUKLAGSA-N	237.208	-4.331	50	40	BAGB	
COC(=O)CC/C(=N/NC(=O)NN)C(=O)OC	16189738	BRQOPXCTBUNWEH-WZUFQYTHSA-N	246.223	-1.359	50	40	BAGB	
CCOc1ncc(B(O)O)c(OCC)n1	196954580	WYAACCBSNYMABD-UHFFFAOYSA-N	212.014	-1.046	50	40	BAGB	
NC(=O)c1c(F)cc(B(O)O)cc1F	169994852	UICFTLBHIJDLHI-UHFFFAOYSA-N	200.937	-1.257	50	40	BAGB	in-vitro
NC(=O)N/N=C/C(/C=N/NC(N)=O)[N+](=O)[O-]	102947963	WATMTNNVMNHBNQ-OVGULLLQSA-N	231.172	-2.060	50	40	BAGB	
O=C(O)/C=C\C(=O)NNC(=O)/C=C/C(=O)O	31601725	CUGSOUHYELLBJI-HSFFGMMNSA-N	228.160	-1.585	50	40	BAGB	
Nc1nnnn1CC(=O)N/N=C/c1ccccn1	547786	NSQHMQHHEJFXJJ-LFYBBSHMSA-N	246.234	-1.199	50	40	BAGB	
O=C(NO)N/N=C\C=N\NC(=O)NO	104128188	CYTZOQMBWHRCCM-SOSXVSKCSA-N	204.146	-1.665	50	40	BAGB	
NNC(=O)c1cccc(N)c1C(=O)NN	1688110	UMULKNIDVSBBLE-UHFFFAOYSA-N	209.209	-1.524	50	40	BAGB	
N#C/C(C=O)=C(\NC=O)N1CCOCC1	78547609	IEGWOBNZIAOZRP-HJWRWDBZSA-N	209.205	-1.001	50	40	BAGB	
NNC(=O)[C@@H]1C[C@H]2C[C@H]1C[C@H]2C(=O)NN	136119856	DZFUOAZLXWWCSP-XZBKPIIZSA-N	212.253	-1.372	50	40	BAGB	
NNC(=S)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl	40168045	BCQADBJZYSNWKS-IUYQGCFVSA-N	243.741	-1.271	50	40	BAGB	
CCCOC[C@H](O)CC(C(=O)NN)C(=O)NN	4677249	ABUDHZGCVVVYQC-ZCFIWIBFSA-N	248.283	-2.240	50	40	BAGB	
O=C(O)/C=C\C(=O)NNC(=O)/C=C\C(=O)O	100473946	CUGSOUHYELLBJI-CCAGOZQPSA-N	228.160	-1.585	50	40	BAGB	
OB(O)c1ccc(B(O)O)c2nsnc12	393735342	NZUIHJKGYPCTHI-UHFFFAOYSA-N	223.815	-2.949	50	40	BAGB	
NNC(=O)c1ccc2c(=O)[nH][nH]c(=O)c2c1	31325	IQHAVBIQMYJJSX-UHFFFAOYSA-N	220.188	-1.180	50	40	BAGB	
NC(=O)NNc1c(O)[nH]c(O)c1C(N)=O	96031214	MHTFGOZWXGQPRR-UHFFFAOYSA-N	215.169	-1.480	50	40	BAGB	in-vitro
Cn1c(O)nc(NNC=O)c([N+](=O)[O-])c1=O	100012644	NJTIEYRGNRQUPJ-UHFFFAOYSA-N	229.152	-1.533	50	40	BAGB	
O=C(NCCCl)NC(CO)(CO)CO	5368879	RQIJRDFDOIEPQD-UHFFFAOYSA-N	226.660	-1.760	50	40	BAGB	
NNC(=O)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)NN	18128119	NBADRIAXTNSWOZ-UMRXKNAASA-N	210.237	-1.596	50	40	BAGB	
Cc1[nH]c(=O)[nH]c(=O)c1/C=N/NC(=O)[C@H](C)N	527088	GCGZWLXVEDAVKA-MQZHKPRMSA-N	239.235	-1.831	50	40	BAGB	
OCCO[Si-]12(OCCO1)OCCO2	195793049	VBMUXAPRLBNPKD-UHFFFAOYSA-N	209.250	-1.025	50	40	BAGB	
O=C(NO)N/N=C\C=N/NC(=O)NO	18120029	CYTZOQMBWHRCCM-IOBHVTPZSA-N	204.146	-1.665	50	40	BAGB	
NNC(=O)CSc1nc(N)cc2ncnn12	1407259	OFJYXXAVWUDFBB-UHFFFAOYSA-N	239.264	-1.212	50	40	BAGB	
NNC(=O)c1ccc([N+](=O)[O-])cc1C(=O)NN	8377600	UPEQCQMAOXBHKM-UHFFFAOYSA-N	239.191	-1.198	50	40	BAGB	
CO[C@@H]1O[C@@H](CCl)[C@@H](O)[C@@H](O)[C@@H]1O	5063407	TZECRHYTLKLTSH-CXNFULCWSA-N	212.629	-1.321	50	40	BAGB	
N[C@H](CNC(=O)CBr)C(=O)O	5131900	TXNAFLOXAUKSGT-GSVOUGTGSA-N	225.042	-1.091	50	40	BAGB	
NNC(=O)Cc1csc(CC(N)=O)n1	392135	JWHATHUYISZRIS-UHFFFAOYSA-N	214.250	-1.297	50	40	BAGB	
O=C1OC(=O)[C@H]2[C@@H]1O[C@@H]1C(=O)OC(=O)[C@@H]12	100070468	JASHGAIOBWYPBI-MMPJQOAZSA-N	212.113	-1.847	50	40	BAGB	
NNC(=O)c1nc(CC(=O)N2CCCC2)no1	78404320	RNDNOEKHNHXFSF-UHFFFAOYSA-N	239.235	-1.162	50	40	BAGB	
CC[C@@]1(/C=N/NC(N)=O)NC(=O)NC1=O	1595918	DLKSFTNULMBYEZ-FHYFFISESA-N	213.197	-1.371	50	40	BAGB	
C[C@H](N)C(=O)OC(=O)C[C@H](N)C(=O)O	79524620	IQBDKSJKDHRJFM-IMJSIDKUSA-N	204.182	-1.795	50	40	BAGB	
NNC(=O)c1cccc([N+](=O)[O-])c1C(=O)NN	39292240	PSSBGUKUNSBTCK-UHFFFAOYSA-N	239.191	-1.198	50	40	BAGB	
NC[C@H](O)CNC(=O)c1ccc(B(O)O)cc1	196800417	XQAGTGNEKHHSKQ-VIFPVBQESA-N	238.052	-2.584	50	40	BAGB	
Cc1nn(S(=O)(=O)N(C)C)cc1B(O)O	202743248	ASYIAWMPZRZHQX-UHFFFAOYSA-N	233.058	-2.474	50	40	BAGB	
CC(=O)NNC1=N[C@H]2CS(=O)(=O)C[C@H]2S1	5226402	JQNPVLNOEKTDRR-NTSWFWBYSA-N	249.317	-1.105	50	40	BAGB	
COCCN1C[C@@H](C(=O)NN)CC1=O	12404453	LNWGUYWGTNTOSK-LURJTMIESA-N	201.226	-1.529	50	40	BAGB	
N#CCC(=O)NNC(=N)Cn1cncn1	4039236	JUSMEOYACOKLPX-UHFFFAOYSA-N	207.197	-1.210	50	40	BAGB	
O=C(O)CCC(=O)NNC(=O)CCC(=O)O	1666981	LWMZMSTWHMTCOP-UHFFFAOYSA-N	232.192	-1.137	50	40	BAGB	
NNC(=O)C[C@H]1CS(=O)(=O)C[C@@H]1O	3181216	RKISHUVKJLUXDE-WHFBIAKZSA-N	208.239	-2.228	50	40	BAGB	
O=C(NCCO)C(=O)N/N=C/c1ccco1	73641618	ZQGCTLQYVCFJFQ-IZZDOVSWSA-N	225.204	-1.162	50	40	BAGB	
Nc1nnn(CC(=O)N/N=C/c2ccco2)n1	2319860	XFZFSNHVJBVSBB-ONNFQVAWSA-N	235.207	-1.001	50	40	BAGB	
NNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4582790	DSSOAANULUSBGQ-MBMOQRBOSA-N	210.186	-4.588	50	40	BAGB	
C[C@@H](N)C(=O)OC(=O)C[C@H](N)C(=O)O	100498803	IQBDKSJKDHRJFM-DMTCNVIQSA-N	204.182	-1.795	50	40	BAGB	
NNC(=O)C[C@H]1CS(=O)(=O)C[C@H]1O	3181217	RKISHUVKJLUXDE-CRCLSJGQSA-N	208.239	-2.228	50	40	BAGB	
O=C1NC(=O)[C@H](c2cccc(B(O)O)c2)N1	204236755	KDQLMARTCXFPSU-ZETCQYMHSA-N	219.993	-1.753	50	40	BAGB	
C=C(C)CNC(=S)NNC(=O)C(N)=O	6262229	AXEOQVGKQQIEGP-UHFFFAOYSA-N	216.266	-1.457	50	40	BAGB	
Nc1ncnc2c1C=C(B(O)O)B(O)N2	195779835	UQSNVDSFADOKCH-UHFFFAOYSA-N	205.779	-2.101	50	40	BAGB	
NC(=O)NNC(=O)NCCn1ccnc1	43311564	GLNSWJJCZSBLEU-UHFFFAOYSA-N	212.213	-1.234	50	40	BAGB	
O=S(=O)(O)NC[C@@H](O)COCCCl	4697502	UUYZMRZYPWQEMQ-RXMQYKEDSA-N	233.673	-1.005	50	40	BAGB	
N[C@@H]1CCN(C(=O)c2ccc(B(O)O)cc2)C1	205110446	XXTIGMRIQCOJSZ-SNVBAGLBSA-N	234.064	-1.460	50	40	BAGB	
N[C@H](CSS(=O)(=O)O)C(=O)O	4096920	NOKPBJYHPHHWAN-UWTATZPHSA-N	201.225	-1.066	50	40	BAGB	biogenic,in-vitro
NC[C@@H](O)CNC(=O)c1ccc(B(O)O)cc1	196800403	XQAGTGNEKHHSKQ-SECBINFHSA-N	238.052	-2.584	50	40	BAGB	
NC(=O)N/N=C/[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	4691994	NOUQGOYNEGWDCZ-NBFALOKLSA-N	237.212	-3.924	50	40	BAGB	
CCN(CCCl)C[C@@H]1O[C@@H](O)[C@@H](O)[C@H]1O	4705660	MUDLTNSNQVSLMY-XSPKLOCKSA-N	239.699	-1.014	50	40	BAGB	
CO[C@H]1OC[C@@H](O)[C@@H](NC(=O)N(C)N=O)[C@H]1O	5120888	MKNRCXHOUKTKSK-GBNDHIKLSA-N	249.223	-1.598	50	40	BAGB	
O=C1OC(=O)[C@H]2[C@H]1[C@H]1CS(=O)(=O)C[C@H]21	103684692	XDMVLZSXVDCDKD-UNTFVMJOSA-N	216.214	-1.023	50	40	BAGB	
Nc1ncc(B(O)O)cc1S(N)(=O)=O	238673371	ZXJBVDPCLAKYOO-UHFFFAOYSA-N	217.015	-3.009	50	40	BAGB	
CCCc1nn(CC(=O)NN)c(=O)n1N	1106862	XHVFAZHPHSVEEP-UHFFFAOYSA-N	214.229	-2.299	50	40	BAGB	
NNC(=O)CS(=O)(=O)Nc1ncccn1	1574723	JWKQWTGJNPBXBN-UHFFFAOYSA-N	231.237	-1.792	50	40	BAGB	in-vitro
NC(=O)C(=O)N/N=C\c1cnc(N)nc1	30846393	FGJIUKAHMTZOFB-BASWHVEKSA-N	208.181	-2.006	50	40	BAGB	
CC(=O)N/C(C=O)=C/[C@H](O)[C@H](O)CO	95883392	RFOPFIYPZLCUQZ-SXLGRDMDSA-N	203.194	-2.081	50	40	BAGB	
NC(=O)C[C@H](NC(=O)CCl)C(=O)O	2165156	MTOREWCHUWIPOO-VKHMYHEASA-N	208.601	-1.330	50	40	BAGB	
COC(=O)C1=C[C@H](O)[C@H](O)[C@H](O)[C@@H]1Cl	13386613	AEDMWQPFIPNFCS-BNHYGAARSA-N	222.624	-1.211	50	40	BAGB	
O=C(NO)N/N=C/C=N/NC(=O)NO	104128192	CYTZOQMBWHRCCM-IJIVKGSJSA-N	204.146	-1.665	50	40	BAGB	
O=C(CCl)NNC(=O)c1cc(O)nc(O)n1	408718043	FBRJAEJAGZBFMS-UHFFFAOYSA-N	246.610	-1.112	50	40	BAGB	
CO[C@H]1OC[C@H](O)[C@@H](NC(=O)N(C)N=O)[C@H]1O	5120891	MKNRCXHOUKTKSK-WNJXEPBRSA-N	249.223	-1.598	50	40	BAGB	
N[C@H](CCS(=O)(=O)NCCCl)C(=O)O	2030500	COYFILQSPDEMCK-RXMQYKEDSA-N	244.700	-1.053	50	40	BAGB	
CC(=O)NNC1=N[C@@H]2CS(=O)(=O)C[C@H]2S1	2194381	JQNPVLNOEKTDRR-PHDIDXHHSA-N	249.317	-1.105	50	40	BAGB	
N#C/C(=C\N1CC(=O)NC1=S)C(N)=O	1637307	HFZAHFWOUCFBJF-DUXPYHPUSA-N	210.218	-1.404	50	40	BAGB	
N[C@H]1CCN(C(=O)c2ccc(B(O)O)cc2)C1	205110431	XXTIGMRIQCOJSZ-JTQLQIEISA-N	234.064	-1.460	50	40	BAGB	
N#CCC(=O)NN/C=C1\C(=O)NC(=O)N=C1O	44965554	RESISVQYYGNMIR-UHFFFAOYSA-N	237.175	-1.389	50	40	BAGB	
CC1(C)NC(=O)N(CCC(=O)NN)C1=O	4206022	OGQFMIYDMPTKJH-UHFFFAOYSA-N	214.225	-1.303	50	40	BAGB	in-vitro
CO[C@H]1O[C@@H](CCl)[C@@H](O)[C@@H](O)[C@H]1O	5063404	TZECRHYTLKLTSH-CJZRUXIPSA-N	212.629	-1.321	50	40	BAGB	
CN(C)c1nc(C(=O)NN)nc(N(C)C)n1	346370	FPCRQGGTYHOGFK-UHFFFAOYSA-N	225.256	-1.393	50	40	BAGB	
CN(C)N(C=O)[C@H]1CS(=O)(=O)C[C@H]1O	217404942	CXHBHTDSBNYIEQ-NKWVEPMBSA-N	222.266	-1.921	50	40	BAGB	
NNC(=O)C[C@@H]1CS(=O)(=O)C[C@@H]1O	5258774	RKISHUVKJLUXDE-UHNVWZDZSA-N	208.239	-2.228	50	40	BAGB	
NNC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	4722018	MDIUUGYVVUPBII-RUTHBDMASA-N	240.212	-5.227	50	40	BAGB	
NNC(=O)C(=O)NNC1CCCCC1	1564005	ZFIGMMGVRUEXNC-UHFFFAOYSA-N	200.242	-1.070	50	40	BAGB	
C[C@@H](O)CCC(=O)NNC(=O)/C=C\C(=O)O	101487042	KVGSEBHCPCHUQQ-WWVFMHICSA-N	230.220	-1.064	50	40	BAGB	
CCNC(=S)NNC(=O)CN1CCOCC1	19851863	QPDUWYWBKRDJKC-UHFFFAOYSA-N	246.336	-1.166	50	40	BAGB	
NNC(=S)N[C@H]1CS(=O)(=O)C[C@H]1Cl	40168040	BCQADBJZYSNWKS-DMTCNVIQSA-N	243.741	-1.271	50	40	BAGB	
NNC(=O)CCSCCC(=O)NN	1700250	BFPOTPQZZKKKIR-UHFFFAOYSA-N	206.271	-1.520	50	40	BAGB	in-vitro
CN1C[C@@H](O)C2=CC(=NNC(N)=O)C(=O)C=C21	242722730	XSXCZNVKFKNLPR-SECBINFHSA-N	236.231	-1.290	50	40	BAGB	
O=C(O)C[C@@](O)(CC(=O)OO)C(=O)O	59819811	LRDUPNFEHGGCHQ-ZCFIWIBFSA-N	208.122	-1.317	50	40	BAGB	
N[C@@H](CNC(=O)CBr)C(=O)O	1573455	TXNAFLOXAUKSGT-VKHMYHEASA-N	225.042	-1.091	50	40	BAGB	
CCP(=O)(CC(=O)NN)CC(=O)NN	4013414	YAZABTQTQPUVSG-UHFFFAOYSA-N	222.185	-1.651	50	40	BAGB	
NC(=O)N/N=C\C(/C=N\NC(N)=O)[N+](=O)[O-]	5824203	WATMTNNVMNHBNQ-IYWGWSLMSA-N	231.172	-2.060	50	40	BAGB	
O=c1[nH]c(=O)c2cc(B(O)O)ccc2[nH]1	199743161	VPPOZIIWIGHACZ-UHFFFAOYSA-N	205.966	-2.104	50	40	BAGB	
CC(=O)NNC1=N[C@H]2CS(=O)(=O)C[C@@H]2S1	5226399	JQNPVLNOEKTDRR-WDSKDSINSA-N	249.317	-1.105	50	40	BAGB	
OB(O)c1cnc(N2CC[C@@H](F)C2)nc1	169747340	BZWKULXLGNCDRC-SSDOTTSWSA-N	211.005	-1.295	50	40	BAGB	
CCc1c(B(O)O)cnn1S(=O)(=O)N(C)C	953021331	ZFDDNUWVSKTDHD-UHFFFAOYSA-N	247.085	-2.220	50	40	BAGB	
CN1C[C@H](O)C2=CC(=NNC(N)=O)C(=O)C=C21	242722731	XSXCZNVKFKNLPR-VIFPVBQESA-N	236.231	-1.290	50	40	BAGB	
CN1C(=O)N[C@](C)(/C=N\NC(N)=O)C1=O	17163402	KRVRWJUVVJUSPC-LVWLXAFTSA-N	213.197	-1.419	50	40	BAGB	
C[C@H](S[C@@H](C)C(=O)NN)C(=O)NN	1608878	PJAWIUXTZHYNLH-IMJSIDKUSA-N	206.271	-1.524	50	40	BAGB	
OB(O)c1cccc2cccc(B(O)O)c12	199687420	XOCMBKJUQXBRCV-UHFFFAOYSA-N	215.810	-1.801	50	40	BAGB	
NNC(=O)C1CCN(c2nonc2N)CC1	140682	CLUVYUCXQQDGHD-UHFFFAOYSA-N	226.240	-1.142	50	40	BAGB	
NNC(=O)CN(CC(=O)NN)NC(N)=O	3168137	IGXYOVDBMOBKQA-UHFFFAOYSA-N	219.205	-4.149	50	40	BAGB	
CNC(=S)NNC(=O)CN1CCOCC1	98086462	HXFHBBTYFIURQQ-UHFFFAOYSA-N	232.309	-1.556	50	40	BAGB	
C[C@@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)NN	1317711	DRFYLKKRKFWUPN-UWTATZPHSA-N	214.185	-2.752	50	40	BAGB	
COC(=O)CN(CC(=O)OC)NC(N)=O	2294863	QWKNPFZSYOPEHF-UHFFFAOYSA-N	219.197	-1.782	50	40	BAGB	
NNC(=S)N[C@@H]1CS(=O)(=O)C[C@H]1Cl	40168042	BCQADBJZYSNWKS-QWWZWVQMSA-N	243.741	-1.271	50	40	BAGB	
N=C(N)NC(=N)NNC(=O)c1ccncc1	4410623	VLUGABSNMVONFJ-UHFFFAOYSA-N	221.224	-1.266	50	40	BAGB	
O=S(=O)(O)NC[C@H](O)COCCCl	4697508	UUYZMRZYPWQEMQ-YFKPBYRVSA-N	233.673	-1.005	50	40	BAGB	
NNC(=O)c1ccccc1S(N)(=O)=O	3372954	YWPOXIABDFDDSR-UHFFFAOYSA-N	215.234	-1.063	50	40	BAGB	in-vivo
N[C@H]1CS(=O)(=O)[C@H](Br)[C@@H]1O	13301148	FNMSLADHZKQCNA-NUNKFHFFSA-N	230.083	-1.176	50	40	BAGB	
CN1C(=O)N=C(NNC=O)[C@H]([N+](=O)[O-])C1=O	5599820	VWVGMRWIAOQBSP-VKHMYHEASA-N	229.152	-2.127	50	40	BAGB	
NC(=O)[C@H](N)CSSC[C@@H](N)C(N)=O	13430936	VNJHHWCVUXWKIO-QWWZWVQMSA-N	238.338	-2.007	50	40	BAGB	
CS(=O)(=O)CCn1cc(B(O)O)ccc1=O	716783336	AYJKZGCCLAHQMN-UHFFFAOYSA-N	245.065	-2.427	50	40	BAGB	
O=CNNc1nc(=O)[nH]c(O)c1[N+](=O)[O-]	4974425	VWOQELGNRPYMLH-UHFFFAOYSA-N	215.125	-1.543	50	40	BAGB	
Cn1c(=O)[nH]c(=O)c2c1ncn2CC(=O)NN	1509765	CXTYUDQWBMZPHX-UHFFFAOYSA-N	238.207	-2.587	50	40	BAGB	
NC(=O)c1ncn2c(=O)n(CCCl)nnc12	1433280	QXYYYPFGTSJXNS-UHFFFAOYSA-N	242.626	-1.376	50	40	BAGB	in-man
NNC(=O)C[C@@H]1CS(=O)(=O)C[C@H]1O	3181215	RKISHUVKJLUXDE-RFZPGFLSSA-N	208.239	-2.228	50	40	BAGB	
NNC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO	4722020	MDIUUGYVVUPBII-GNFDWLABSA-N	240.212	-5.227	50	40	BAGB	
CC(C)(/N=N\C(C)(C)C(=O)NN)C(=O)NN	104208901	SVJDOPPNAMCEDU-YPKPFQOOSA-N	230.272	-1.024	50	40	BAGB	
OB(O)c1cc(Cl)ccc1-n1cnnn1	606241706	IBHDEJLRHNOCQP-UHFFFAOYSA-N	224.416	-1.005	50	40	BAGB	
OB(O)c1cnc(N2CCOCC2)c(F)c1	203752291	RTLIQFIHALZUJH-UHFFFAOYSA-N	226.016	-1.263	50	40	BAGB	
O[C@H](CCl)[C@@H](O)[C@@H](O)[C@@H](O)CCl	4692156	VSYOJRJNYPFTHS-FBXFSONDSA-N	219.064	-1.092	50	40	BAGB	
CC(=O)N[C@@H](CCCN=C(N)N)B(O)O	170000230	AHGZBPOTROMSLP-LURJTMIESA-N	216.050	-2.443	50	40	BAGB	
CO[C@@H]1O[C@@H](CCl)[C@@H](O)[C@@H](O)[C@H]1O	5063405	TZECRHYTLKLTSH-CQOGJGKDSA-N	212.629	-1.321	50	40	BAGB	
O[C@H](CCl)[C@@H](O)[C@H](O)[C@@H](O)CCl	4692158	VSYOJRJNYPFTHS-JGWLITMVSA-N	219.064	-1.092	50	40	BAGB	
N#C/C(=C/N1C(=O)CC(=O)NC1=S)C(N)=O	6760904	OJRPKEBTKWCYNA-ARJAWSKDSA-N	238.228	-1.487	50	40	BAGB	
CC(C)[C@@H](N)C(=O)OC(=O)C[C@H](N)C(=O)O	100498837	SAAHCDQOKVCMJJ-CAHLUQPWSA-N	232.236	-1.159	50	40	BAGB	
NNC(=O)[C@H]1C[C@H]2C[C@H]1C[C@@H]2C(=O)NN	101674885	DZFUOAZLXWWCSP-VZFHVOOUSA-N	212.253	-1.372	50	40	BAGB	
NNC(=O)CCNc1n[nH]c(=O)[nH]c1=O	1317709	TWUBPSNGASYQSG-UHFFFAOYSA-N	214.185	-2.750	50	40	BAGB	
Cc1nnn(-c2nonc2N)c1C(=O)NN	2545758	JKMYWPXEDOPSPZ-UHFFFAOYSA-N	224.184	-1.856	50	40	BAGB	
CCOC(=O)CC(=O)C(=O)NN=C1NCCN1	1645665	PEUNVQKNKHEZMG-UHFFFAOYSA-N	242.235	-1.911	50	40	BAGB	
COCCN1C[C@H](C(=O)NN)CC1=O	12404452	LNWGUYWGTNTOSK-ZCFIWIBFSA-N	201.226	-1.529	50	40	BAGB	
Nc1nnn(CC(=O)N/N=C/c2ccncc2)n1	547117	WKHCIBAEGSIJSV-LFYBBSHMSA-N	246.234	-1.199	50	40	BAGB	
O=C(O)C[C@@](O)(C(=O)O)[C@@H](Cl)C(=O)O	5112785	PLYZXLXZNMQAAU-DZSWIPIPSA-N	226.568	-1.031	50	40	BAGB	
NC(=O)N/N=C(\CCC(=O)O)C(=O)O	17299867	UOLSCGMIPZRQSS-FPYGCLRLSA-N	203.154	-1.040	50	40	BAGB	
CN(C)CCOc1ccc(B(O)O)cn1	199613990	RZXSPJYDSMEWAL-UHFFFAOYSA-N	210.042	-1.298	50	40	BAGB	
C/C(=N\N)c1cc(C(=O)NN)c(=O)[nH]c1C	188127	SNKQZJUGGYGDER-WLRTZDKTSA-N	223.236	-1.030	50	40	BAGB	
NNC(=O)[C@H]1C[C@@H]2C[C@@H]1C[C@H]2C(=O)NN	101674889	DZFUOAZLXWWCSP-UMRXKNAASA-N	212.253	-1.372	50	40	BAGB	
N[C@H]1CS(=O)(=O)[C@@H](Br)[C@@H]1O	21953488	FNMSLADHZKQCNA-PZGQECOJSA-N	230.083	-1.176	50	40	BAGB	
N[C@@H](Cc1cccc(B(O)O)c1)C(=O)O	201067667	GSKLGSBKUHSIIP-QMMMGPOBSA-N	209.010	-1.679	50	40	BAGB	
CN1CCC(n2cc(B(O)O)cn2)CC1	394753510	PFRGVWYIHSKHDI-UHFFFAOYSA-N	209.058	-1.170	50	40	BAGB	
Cn1ncc2c(=O)n(CC(=O)NN)cnc21	12394836	UBGZSEBKNGRMHC-UHFFFAOYSA-N	222.208	-1.880	50	40	BAGB	
Cn1nc(SCC(=O)NN)c(=O)n(C)c1=O	4218574	YXZMSRWZUSLSAW-UHFFFAOYSA-N	245.264	-2.439	50	40	BAGB	
COc1nn(CC(=O)NN)cc1[N+](=O)[O-]	2549408	ZFVWIZBYFXIHNU-UHFFFAOYSA-N	215.169	-1.210	50	40	BAGB	
NNC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)NN	104067609	NBADRIAXTNSWOZ-ZTYPAOSTSA-N	210.237	-1.596	50	40	BAGB	
NC(=O)N/N=C(/Cl)C(=O)NNC(N)=O	104161652	HQAZTERQGNYGOG-UNXLUWIOSA-N	222.592	-2.094	50	40	BAGB	
COC(=O)C1=C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1Cl	14924568	AEDMWQPFIPNFCS-VZFHVOOUSA-N	222.624	-1.211	50	40	BAGB	
CC(C)/C=N/NC(=O)Cc1n[nH]c(=O)[nH]c1=O	55949	PSYCDWZSNLPTHN-ONNFQVAWSA-N	239.235	-1.241	50	40	BAGB	
CN(C(=O)C(=O)N(C)[N+](=O)[O-])[N+](=O)[O-]	4778113	DHNCWGKMISNJQG-UHFFFAOYSA-N	206.114	-1.713	50	40	BAGB	
O=C1CCCN1c1ncc(B(O)O)cn1	199553491	HOUOYUUOVSPFEF-UHFFFAOYSA-N	206.998	-1.717	50	40	BAGB	
CC(=O)N/C(C=O)=C\[C@H](O)[C@H](O)CO	100438806	RFOPFIYPZLCUQZ-ZFEAGHOGSA-N	203.194	-2.081	50	40	BAGB	
CC1(C)[C@]2(C)NC(=O)[C@@](O)(C#N)[C@@]1(C#N)C(=O)N2	108262666	IEXHXQMNZVPCEH-DCAQKATOSA-N	248.242	-1.247	50	40	BAGB	
C/C(NNC(N)=O)=C1/C(=O)NC(=O)N=C1O	17028575	BNDGLROVWAZLCK-UHFFFAOYSA-N	227.180	-1.360	50	40	BAGB	
CC(C)OC[C@H](O)CC(C(=O)NN)C(=O)NN	5008242	HPIVEPVURSBUTN-ZCFIWIBFSA-N	248.283	-2.242	50	40	BAGB	
C[C@H](S[C@H](C)C(=O)NN)C(=O)NN	17285041	PJAWIUXTZHYNLH-ZXZARUISSA-N	206.271	-1.524	50	40	BAGB	
COC(CNC(=O)C(=O)NN(C)C)OC	1889051535	WUTNXHIUSKKMCH-UHFFFAOYSA-N	219.241	-1.686	50	40	BAGB	
O=C1NN=C[C@@H](N2CCNCC2)[C@@H]1Cl	98175270	AXFFLSNWRPPFHD-RQJHMYQMSA-N	216.672	-1.017	50	40	BAGB	
C[C@H](Nc1n[nH]c(=O)[nH]c1=O)C(=O)NN	1317710	DRFYLKKRKFWUPN-REOHCLBHSA-N	214.185	-2.752	50	40	BAGB	
NNC(=O)C1CCC(C(=O)NN)CC1	2168714	LPLAXQKUDSKKAU-UHFFFAOYSA-N	200.242	-1.227	50	40	BAGB	in-vitro
NNC(=S)N[C@H]1CS(=O)(=O)C[C@@H]1Cl	40168044	BCQADBJZYSNWKS-IMJSIDKUSA-N	243.741	-1.271	50	40	BAGB	
C[C@@]12OC(N)=C(C#N)[C@]1(C#N)C(N)=NC2=O	4765034	WAORKGBAYLNZLN-DTWKUNHWSA-N	217.188	-1.123	50	40	BAGB	
CNS(=O)(=O)N(C)c1cccc(B(O)O)c1	169980152	GJTYBAHMXRYYGX-UHFFFAOYSA-N	244.081	-1.733	50	40	BAGB	
N#C/C(=C\N1C(=O)CC(=O)NC1=S)C(N)=O	1636725	OJRPKEBTKWCYNA-ONEGZZNKSA-N	238.228	-1.487	50	40	BAGB	
NNC(=O)CSc1n[nH]c(=O)[nH]c1=O	2271787	FMLOLHNIUXWSLV-UHFFFAOYSA-N	217.210	-2.460	50	40	BAGB	in-vitro
NC(=O)NNC(=S)NC(=O)C1=COCCO1	4795676	XQJUEUCYCAGDNG-UHFFFAOYSA-N	246.248	-1.551	50	40	BAGB	
CN1C(=O)N[C@](C)(/C=N/NC(N)=O)C1=O	1601846	KRVRWJUVVJUSPC-WGJZWELTSA-N	213.197	-1.419	50	40	BAGB	
N[C@H](Cc1cccc(B(O)O)c1)C(=O)O	199813582	GSKLGSBKUHSIIP-MRVPVSSYSA-N	209.010	-1.679	50	40	BAGB	
NNC(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@H]1C(=O)NN	17859592	NBADRIAXTNSWOZ-RNGGSSJXSA-N	210.237	-1.596	50	40	BAGB	
CC(=O)NNC(=O)c1cc(=O)[nH]c(=O)[nH]1	1592755	ICEUENGEZKJMIN-UHFFFAOYSA-N	212.165	-2.156	50	40	BAGB	
CN(C)S(=O)(=O)C(C)(C)C(=O)NN	62702127	CRFAVULQWCXSIU-UHFFFAOYSA-N	209.271	-1.354	50	40	BAGB	
N#C/C(N)=C(C#N)\N=C1\OC[C@H](O)[C@H](O)[C@@H]1O	104193026	NQSLXIKDRCVJDX-HWWNRUEHSA-N	238.203	-2.285	50	40	BAGB	
NC(=O)N/N=C\C(/C=N/NC(N)=O)[N+](=O)[O-]	104295623	WATMTNNVMNHBNQ-WNZDWEBKSA-N	231.172	-2.060	50	40	BAGB	
NNC(=O)Cc1ccc(CC(=O)NN)[nH]1	2518973	WNZBDAHQNHFOIU-UHFFFAOYSA-N	211.225	-1.921	50	40	BAGB	
Nc1nnn(CC(=O)N/N=C/c2ccccn2)n1	547848	FSHJRPUDUVFDPD-LFYBBSHMSA-N	246.234	-1.199	50	40	BAGB	
NC(=O)[C@H](N)CSSC[C@H](N)C(N)=O	13430934	VNJHHWCVUXWKIO-ZXZARUISSA-N	238.338	-2.007	50	40	BAGB	
NNC(=O)CCCCc1c(O)nc(N)[nH]c1=O	43190841	MFOQWMQOEQRTAP-UHFFFAOYSA-N	241.251	-1.240	50	40	BAGB	
CC(C)[C@@H](N)C(=O)N1CCC[C@@H]1B(O)O	169987507	FKCMADOPPWWGNZ-HTQZYQBOSA-N	214.074	-1.027	50	40	BAGB	
CC(C)(N=NC(C)(C)C(=O)NN)C(=O)NN	254489321	SVJDOPPNAMCEDU-UHFFFAOYSA-N	230.272	-1.024	50	40	BAGB	
C[C@]12OC(N)=C(C#N)[C@]1(C#N)C(N)=NC2=O	4765032	WAORKGBAYLNZLN-RKDXNWHRSA-N	217.188	-1.123	50	40	BAGB	
C[C@H](C(=O)NN)C(O)[C@@H](C)C(=O)NN	16930091	QRRUYYYATAOCPC-NGQZWQHPSA-N	204.230	-2.401	50	40	BAGB	
NNC(=O)C1C(C(=O)NN)C1C(=O)NN	104032197	STSJKVREXCGAIQ-UHFFFAOYSA-N	216.201	-4.182	50	40	BAGB	
N#C/C(N)=C(C#N)\N=C1/OC[C@H](O)[C@H](O)[C@@H]1O	33488817	NQSLXIKDRCVJDX-FPFQEIOASA-N	238.203	-2.285	50	40	BAGB	
CS(=O)(=O)c1cc(B(O)O)ccc1F	238383175	HLZHIAFQLYBKOG-UHFFFAOYSA-N	218.014	-1.091	50	40	BAGB	
O=C1NC(=O)C(C(=O)CCl)C(=O)N1	100196550	XXXZMKFHJANJKK-UHFFFAOYSA-N	204.569	-1.224	50	40	BAGB	
N#C[C@](O)(CO)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	104374872	OOHNPHCPACAUKW-WXUMCUSRSA-N	237.208	-4.331	50	40	BAGB	
NNC(=O)N(NNNC(N)=O)NC(N)=O	2002106680	ADOVTDLSBYPTBR-UHFFFAOYSA-N	221.181	-3.953	50	40	BAGB	
Nc1nnn(CC(=O)N/N=C/c2cccnc2)n1	547334	RUSOPZSNQADZMP-LFYBBSHMSA-N	246.234	-1.199	50	40	BAGB	
Nc1nnnn1CC(=O)N/N=C/c1ccco1	3068502	OLNKFYCGPJGBRL-ONNFQVAWSA-N	235.207	-1.001	50	40	BAGB	
CO[C@H]1OC[C@H](O)[C@H](NC(=O)N(C)N=O)[C@H]1O	5120892	MKNRCXHOUKTKSK-YTLHQDLWSA-N	249.223	-1.598	50	40	BAGB	
COc1c(C(=O)NN)nnn1-c1nonc1N	3117163	NMTPACRSRJSUOL-UHFFFAOYSA-N	240.183	-2.155	50	40	BAGB	
NNC(=O)c1ccc2c(=O)n(N)c(=O)[nH]c2c1	9482639	VLASXHPBFSCYRB-UHFFFAOYSA-N	235.203	-1.993	50	40	BAGB	
NNC(=O)[C@H]1[C@@H]2C=C[C@H](C2)[C@H]1C(=O)NN	104067617	NBADRIAXTNSWOZ-GBNDHIKLSA-N	210.237	-1.596	50	40	BAGB	
NNC(=O)CCn1ccn2nccc2c1=O	122668532	AQMSRSICJVRUQG-UHFFFAOYSA-N	221.220	-1.124	50	40	BAGB	
NNC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4722021	MDIUUGYVVUPBII-PQMKYFCFSA-N	240.212	-5.227	50	40	BAGB	
Cn1c(=O)nc(N)n(NC(=O)CCl)c1=O	16968518	ACLRMZNOUSNEBI-UHFFFAOYSA-N	233.615	-2.167	50	40	BAGB	
NNC(=O)CN(CC(=O)NN)CC(=O)NN	53289646	KGSXKXWCVWJCIW-UHFFFAOYSA-N	233.232	-4.742	50	40	BAGB	
O=C1NC(=O)[C@@H](c2cccc(B(O)O)c2)N1	204236740	KDQLMARTCXFPSU-SSDOTTSWSA-N	219.993	-1.753	50	40	BAGB	
O=C(O)C[C@](O)(C(=O)O)[C@@H](Cl)C(=O)O	13740339	PLYZXLXZNMQAAU-BBIVZNJYSA-N	226.568	-1.031	50	40	BAGB	
CC[C@]1(/C=N\NC(N)=O)NC(=O)NC1=O	17284498	DLKSFTNULMBYEZ-LVWLXAFTSA-N	213.197	-1.371	50	40	BAGB	
NNC(=O)CN1CCC(C(=O)NN)CC1	5382615	UAEIHZSOMFFTBE-UHFFFAOYSA-N	215.257	-2.322	50	40	BAGB	
NNC(=O)/C=C(\CC(=O)NN)C(=O)NN	100468116	CATDCCZZTIKDOE-HNQUOIGGSA-N	216.201	-3.727	50	40	BAGB	
NC(=O)N/N=C\Cn1ccc(=O)[nH]c1=O	17377342	OAZALRMIEIIPFH-MBXJOHMKSA-N	211.181	-1.809	50	40	BAGB	
NNC(=O)c1ccc(C(=O)NN)s1	1238490	OZOUBFCLGNGYTA-UHFFFAOYSA-N	200.223	-1.045	50	40	BAGB	
NNC(=O)c1cc(O)c(C(=O)NN)cc1O	2049305455	DQZASJMFKRPEEF-UHFFFAOYSA-N	226.192	-1.695	50	40	BAGB	
N[C@H](O)C(=O)NNCc1ccc(O)c(O)c1O	21986530	HMIDLGPPYWJGFS-MRVPVSSYSA-N	243.219	-1.799	50	40	BAGB	
NNC(=O)C(=O)NC1CS(=O)(=O)C1	306717118	GIEYCHBLCMMLSR-UHFFFAOYSA-N	207.211	-3.111	50	40	BAGB	
NC(=O)NNC(=N\O)/C(=N/O)NNC(N)=O	13757287	ZYIKSSATAKYVPD-UHFFFAOYSA-N	234.176	-3.092	50	40	BAGB	
N#C/C(N)=C(C#N)/N=C1\OC[C@H](O)[C@H](O)[C@@H]1O	104193036	NQSLXIKDRCVJDX-SYJMRXAYSA-N	238.203	-2.285	50	40	BAGB	
CC[C@]1(/C=N/NC(N)=O)NC(=O)NC1=O	1595916	DLKSFTNULMBYEZ-WGJZWELTSA-N	213.197	-1.371	50	40	BAGB	
NC(=O)NC(=O)[C@@H](Cl)P(=O)(O)O	5425380	IPZJBFLZKLVSMC-SFOWXEAESA-N	216.517	-1.076	50	40	BAGB	
CC(C)[C@H](N)C(=O)OC(=O)C[C@H](N)C(=O)O	100498835	SAAHCDQOKVCMJJ-FSPLSTOPSA-N	232.236	-1.159	50	40	BAGB	
Cc1[nH]c(=O)[nH]c(=O)c1/C=N/NC(=O)[C@@H](C)N	15974823	GCGZWLXVEDAVKA-LQOSUDEYSA-N	239.235	-1.831	50	40	BAGB	
N#C/C(N)=C(C#N)/N=C1/OC[C@H](O)[C@H](O)[C@@H]1O	104193034	NQSLXIKDRCVJDX-KWZAAYQVSA-N	238.203	-2.285	50	40	BAGB	
NNC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	4582787	DSSOAANULUSBGQ-FCAWWPLPSA-N	210.186	-4.588	50	40	BAGB	
CNC(=O)NNc1nc(C)cc(=O)n1N	5274491	IJNURYDTCALASY-UHFFFAOYSA-N	212.213	-1.479	50	40	BAGB	
COC(=O)NNC(=O)C(=O)NNC(=O)OC	1661292	AIQCLXTUODBTAW-UHFFFAOYSA-N	234.168	-2.239	50	40	BAGB	
CC[C@@H](Sc1n[nH]c(=O)[nH]c1=O)C(=O)NN	1799349	SYZKRFVEIZBEDS-GSVOUGTGSA-N	245.264	-1.681	50	40	BAGB	
N[C@@H](CCS(=O)(=O)NCCCl)C(=O)O	1559821	COYFILQSPDEMCK-YFKPBYRVSA-N	244.700	-1.053	50	40	BAGB	
C#CCNC(=O)c1cccc(B(O)O)c1	308890570	QZWUOOPFIKUQNG-UHFFFAOYSA-N	203.006	-1.271	50	40	BAGB	
NNC(=O)c1cc(O)cc(C(=O)NN)n1	37637933	CHCPTOZKHKEPRK-UHFFFAOYSA-N	211.181	-2.006	50	40	BAGB	
Cc1[nH]c(=O)[nH]c(=O)c1/C=N/NC(N)=O	2271116	CNCWSOZGAGFUDB-XNWCZRBMSA-N	211.181	-1.626	50	40	BAGB	
O=CN/N=C1\N[C@@H]2CS(=O)(=O)C[C@@H]2S1	5613048	ZGHWTJJHNNQEMJ-UHNVWZDZSA-N	235.290	-1.495	50	40	BAGB	
CC/C(NNCCO)=C(/C#N)C(=O)NC(N)=O	239563060	SCSDMMLBHFKDAH-UHFFFAOYSA-N	241.251	-1.545	50	40	BAGB	
NC(=O)N/N=C\[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	104329000	NOUQGOYNEGWDCZ-LXHWSZCTSA-N	237.212	-3.924	50	40	BAGB	
NC(=S)NNC(=O)CN1CCOCC1	66091804	ZNLGQUMOYKCMTP-UHFFFAOYSA-N	218.282	-1.817	50	40	BAGB	
NNC(=O)Cc1csc(CC(=O)NN)n1	2597793	ZPZFSAOUVMSYAZ-UHFFFAOYSA-N	229.265	-1.792	50	40	BAGB	
CCOc1cnc(C(=O)NN=C(N)N)o1	3893344	JONWUDXOAJZHMM-UHFFFAOYSA-N	213.197	-1.009	50	40	BAGB	
CN(C)NC(=O)CN(CC(=O)NN(C)C)N=O	4692253	FNTUBDKYAHOXHR-UHFFFAOYSA-N	246.271	-1.845	50	40	BAGB	
CCN(CCCl)C[C@H]1O[C@@H](O)[C@@H](O)[C@H]1O	4705659	MUDLTNSNQVSLMY-RYPBNFRJSA-N	239.699	-1.014	50	40	BAGB	
N#C[C@](O)(CO)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	104374878	OOHNPHCPACAUKW-LQOSVEJXSA-N	237.208	-4.331	50	40	BAGB	
O=C(O)c1ccc([N+](=O)[O-])c(B(O)O)c1	169977073	PDUSBPHQOGYCHO-UHFFFAOYSA-N	210.938	-1.027	50	40	BAGB	
NC(=O)N/N=C/Cn1ccc(=O)[nH]c1=O	4032020	OAZALRMIEIIPFH-XNWCZRBMSA-N	211.181	-1.809	50	40	BAGB	
COC(=O)NNCC(=O)C(=O)NNC(=O)OC	223812350	JIXBCAUVDAUZHM-UHFFFAOYSA-N	248.195	-2.197	50	40	BAGB	
C[C@@H](S[C@H](C)C(=O)NN)C(=O)NN	1608881	PJAWIUXTZHYNLH-QWWZWVQMSA-N	206.271	-1.524	50	40	BAGB	
COCC(=O)NNC(=N)c1nonc1N	2303324	YDKBJKPUKKSHGQ-UHFFFAOYSA-N	214.185	-1.756	50	40	BAGB	
Cc1c(CNC(=O)C(=O)NN)cnn1C	2786730	DNAAVLQXJPSOJA-UHFFFAOYSA-N	211.225	-1.665	50	40	BAGB	
CN1C(=O)N=C(NNC=O)[C@@H]([N+](=O)[O-])C1=O	5599817	VWVGMRWIAOQBSP-GSVOUGTGSA-N	229.152	-2.127	50	40	BAGB	
Nc1nnnn1CC(=O)N/N=C/c1ccncc1	547742	UFTGINIFPYWCRI-LFYBBSHMSA-N	246.234	-1.199	50	40	BAGB	
CN1C(=O)C(=CNNC(N)=O)C(=O)N(C)C1=O	408528488	GEIAYIREGFOYCM-UHFFFAOYSA-N	241.207	-1.906	50	40	BAGB	
NNC(=O)[C@H](CO)NC(=O)c1ccccc1	6514643	ITOWNZGIEBKQIG-QMMMGPOBSA-N	223.232	-1.233	50	40	BAGB	
O=C1NN=C[C@H](N2CCNCC2)[C@@H]1Cl	98175271	AXFFLSNWRPPFHD-BQBZGAKWSA-N	216.672	-1.017	50	40	BAGB	
NNC(=O)CNC(=O)Nc1nnc(S)s1	17125747	WLIYCKXOGPDKMZ-UHFFFAOYSA-N	248.293	-1.062	50	40	BAGB	
NNC(=O)[C@@H](CO)NC(=O)c1ccccc1	1605317	ITOWNZGIEBKQIG-MRVPVSSYSA-N	223.232	-1.233	50	40	BAGB	
NNC(=O)C[n+]1nc(-c2ccccc2)n[nH]1	100568673	PIADEOUOKNWKIH-UHFFFAOYSA-O	219.228	-1.251	50	40	BAGB	
NC(=O)N/N=C\[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	5411361	NOUQGOYNEGWDCZ-VQRIQRBLSA-N	237.212	-3.924	50	40	BAGB	
O=C(O)C[C@](O)(C(=O)O)[C@H](Cl)C(=O)O	82293618	PLYZXLXZNMQAAU-AWFVSMACSA-N	226.568	-1.031	50	40	BAGB	
O=C1NS(=O)(=O)c2ccc(B(O)O)cc21	200943392	QDRJBSFAXHRFQY-UHFFFAOYSA-N	227.006	-2.202	50	40	BAGB	
N#C/C(=C/N1CC(=O)NC1=S)C(N)=O	1637308	HFZAHFWOUCFBJF-RQOWECAXSA-N	210.218	-1.404	50	40	BAGB	
CN1C(=O)N[C@@](C)(/C=N/NC(N)=O)C1=O	1601848	KRVRWJUVVJUSPC-FHYFFISESA-N	213.197	-1.419	50	40	BAGB	
O[C@H](CCl)[C@@H](O)[C@@H](O)[C@H](O)CCl	18126004	VSYOJRJNYPFTHS-KAZBKCHUSA-N	219.064	-1.092	50	40	BAGB	
NNC(=O)Cn1ncn2nccc2c1=O	12394838	RAMHGJDDGQPSPI-UHFFFAOYSA-N	208.181	-2.119	50	40	BAGB	
C[C@H](O)CCC(=O)NNC(=O)/C=C\C(=O)O	101487040	KVGSEBHCPCHUQQ-XSIKTDMUSA-N	230.220	-1.064	50	40	BAGB	
O=c1cc(O)c2cc(B(O)O)ccc2[nH]1	203615760	BNVSKCVUTKDNGJ-UHFFFAOYSA-N	204.978	-1.087	50	40	BAGB	
CC(C)(C)OC(=O)N[C@H](CO)C(=O)NN	5714425	PWWLFQFIVAGVEV-RXMQYKEDSA-N	219.241	-1.138	50	40	BAGB	
Nc1nnnn1CC(=O)N/N=C/c1cccnc1	547709	JOXRNVUSLHKHKI-LFYBBSHMSA-N	246.234	-1.199	50	40	BAGB	
OB(O)c1cnc(N2CC[C@H](F)C2)nc1	169747341	BZWKULXLGNCDRC-ZETCQYMHSA-N	211.005	-1.295	50	40	BAGB	
NNC(=O)/C=C(/CC(=O)NN)C(=O)NN	1683871	CATDCCZZTIKDOE-IWQZZHSRSA-N	216.201	-3.727	50	40	BAGB	
CCC1(NC(=O)CCl)C(=O)NC(=O)NC1=O	1752372	LZMZSHNNTGNXAF-UHFFFAOYSA-N	247.638	-1.144	50	40	BAGB	
NNC(=O)Cc1cc(=O)[nH]c(=S)[nH]1	3888520	RDFSMZKOQVNPKS-UHFFFAOYSA-N	200.223	-1.035	50	40	BAGB	
CC(=O)NNC1=N[C@@H]2CS(=O)(=O)C[C@@H]2S1	2194382	JQNPVLNOEKTDRR-RITPCOANSA-N	249.317	-1.105	50	40	BAGB	
O=C(O)C[C@@](O)(C(=O)O)[C@H](Cl)C(=O)O	82293619	PLYZXLXZNMQAAU-CVYQJGLWSA-N	226.568	-1.031	50	40	BAGB	
CN1C(=O)N[C@@](C)(/C=N\NC(N)=O)C1=O	17163398	KRVRWJUVVJUSPC-MEVQIBDESA-N	213.197	-1.419	50	40	BAGB	
C[C@H](C(=O)NN)C(O)[C@H](C)C(=O)NN	1716974	QRRUYYYATAOCPC-IMJSIDKUSA-N	204.230	-2.401	50	40	BAGB	
Cc1cc(=O)n(N)c(SCC(=O)NN)n1	1407252	WPICWUXQIULXDY-UHFFFAOYSA-N	229.265	-1.652	50	40	BAGB	
Cc1[nH]c(=O)[nH]c(=O)c1/C=N/NC(=O)CCN	5071686	YFVKPTPCYXTEKJ-NYYWCZLTSA-N	239.235	-1.829	50	40	BAGB	
NNC(=O)C(=O)NCCN1CCOCC1	19866458	NUIDQMIKTGVUMX-UHFFFAOYSA-N	216.241	-2.575	50	40	BAGB	
O=C1NN=C[C@H](N2CCNCC2)[C@H]1Cl	98175269	AXFFLSNWRPPFHD-NKWVEPMBSA-N	216.672	-1.017	50	40	BAGB	
C[C@]12OC(N)=C(C#N)[C@@]1(C#N)C(N)=NC2=O	4765029	WAORKGBAYLNZLN-BDAKNGLRSA-N	217.188	-1.123	50	40	BAGB	
CN(C)N(C=O)[C@@H]1CS(=O)(=O)C[C@@H]1O	217404717	CXHBHTDSBNYIEQ-RQJHMYQMSA-N	222.266	-1.921	50	40	BAGB	
NNC(=O)c1ccc(N)cc1C(=O)NN	83442067	UXTSGQDOOOOISP-UHFFFAOYSA-N	209.209	-1.524	50	40	BAGB	
CNC(=O)c1ccc(OC)c(B(O)O)c1	169994274	KCLKEUZCMVHJLZ-UHFFFAOYSA-N	209.010	-1.265	50	40	BAGB	
OB(O)c1cnn(CCN2CCOCC2)c1	200135250	SSHMQMIDPVSRSY-UHFFFAOYSA-N	225.057	-2.105	50	40	BAGB	
CC(C)(C)OC(=O)N[C@@H](CO)C(=O)NN	1606456	PWWLFQFIVAGVEV-YFKPBYRVSA-N	219.241	-1.138	50	40	BAGB	
NNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO	4582789	DSSOAANULUSBGQ-QTBDOELSSA-N	210.186	-4.588	50	40	BAGB	
NC(=O)c1ccc(B(O)O)cc1C(N)=O	204747663	XJHYNIWUUQOHCH-UHFFFAOYSA-N	207.982	-2.436	50	40	BAGB	
COc1nc(Cl)nc(OC)c1B(O)O	195942226	HCZXMRHUYFFDOM-UHFFFAOYSA-N	218.405	-1.173	50	40	BAGB	
COc1ccc(C(=O)NN)cc1S(N)(=O)=O	223468964	YDKFGAMXRZPOLM-UHFFFAOYSA-N	245.260	-1.054	50	40	BAGB	
CNC(=O)c1ccc(B(O)O)c(OC)c1	169995272	ZSPSEMZFBHOFIX-UHFFFAOYSA-N	209.010	-1.265	50	40	BAGB	in-vitro
NNC(=O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	4582788	DSSOAANULUSBGQ-STGXQOJASA-N	210.186	-4.588	50	40	BAGB	
NC(=O)C[C@@H](NC(=O)CCl)C(=O)O	1635540	MTOREWCHUWIPOO-GSVOUGTGSA-N	208.601	-1.330	50	40	BAGB	
CC(C)(/N=N/C(C)(C)C(=O)NN)C(=O)NN	102311575	SVJDOPPNAMCEDU-BUHFOSPRSA-N	230.272	-1.024	50	40	BAGB