smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(N/N=C/c1ccc2no[n+]([O-])c2c1)c1nonc1C(=O)N/N=C/c1ccc2no[n+]([O-])c2c1	59465435	GYSWYBMUQMRUFD-OKXCLTPOSA-N	478.341	-0.853	50	10	JBGE	
NC(=O)[C@H]1C[C@@H](NC(=O)C(F)(F)F)CN(S(=O)(=O)N2CCC(Br)CC2)C1	2163052885	IJCSOLBKKIQDSW-WCBMZHEXSA-N	465.292	-0.055	50	10	JBGE	
Cn1nc(C(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)cc1B(O)O	2267430507	MFARXAUDZWYQFN-QGZVFWFLSA-N	457.340	-0.049	50	10	JBGE	
CO[C@@H]1CC(=O)[C@@H]2C[C@@]34SS[C@@]5(C[C@@H]6C(=O)C=C[C@H](O)[C@@H]6N5C3=O)C(=O)N4[C@H]2[C@@H]1O	888090911	YKOHVJYVUXMVQJ-UOAGJJEZSA-N	452.510	-0.930	50	10	JBGE	
CCOC(=O)COc1ccc(C=NNC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc1OC	27527418	BTHFPZYHGZZRLG-UHFFFAOYSA-N	472.458	-0.466	50	10	JBGE	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1[C@H](O)[C@@H](Br)I	100992192	IALDGNHNLDIEIY-ABRLLLAPSA-N	477.049	-0.633	50	10	JBGE	
CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)NNC(=O)c3cnn(C)c3)ccc2F)CC1	1522789889	HBWAEZWRQFGNML-UHFFFAOYSA-N	452.468	-0.513	50	10	JBGE	
Cn1cc(B(O)O)c(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC2)n1	2267393416	YKKBJHGGRKKXGG-UHFFFAOYSA-N	489.360	-0.507	50	10	JBGE	
Cc1nnc(SCC(=O)NNC(=O)C(=O)NNC(=O)CSc2nnc(C)s2)s1	105528039	FVQPMMDUYSVZJV-UHFFFAOYSA-N	462.564	-0.814	50	10	JBGE	
Cn1ncc(C(=O)NC[C@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)c1B(O)O	2266855730	PHFQWIOFVLKITD-KRWDZBQOSA-N	457.340	-0.049	50	10	JBGE	
CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)NNC(=O)[C@@H]3CCO[C@H]3C)ccc2F)CC1	1526604317	BDCBKOONPZCJQC-SWLSCSKDSA-N	456.496	-0.136	50	10	JBGE	
Cn1nc(B(O)O)cc1S(=O)(=O)N(Cc1ccccc1)CC1(O)CN(C(=O)OC(C)(C)C)C1	2267612047	XSHWDXJXEJBSJM-UHFFFAOYSA-N	480.352	-0.727	50	10	JBGE	
CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2ncncc2B(O)O)C1	2272032890	DUOUENPUOFEATH-UHFFFAOYSA-N	465.316	-0.257	50	10	JBGE	
Cn1cc(B(O)O)c(S(=O)(=O)NCCN(OCc2ccccc2)C(=O)OC(C)(C)C)n1	2247883444	FDBXQPFGTSIPKL-UHFFFAOYSA-N	454.314	-0.253	50	10	JBGE	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1[C@@H](O)[C@@H](Br)I	100992197	IALDGNHNLDIEIY-CBHQDSPSSA-N	477.049	-0.633	50	10	JBGE	
Cn1cc(B(O)O)c(C(=O)NC2CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)n1	2272034574	WGSBRDDAEBCGCI-UHFFFAOYSA-N	467.332	-0.314	50	10	JBGE	
CC(=O)N[C@@H](C(=O)NNC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(C)C	1465790495	OKTVVNFTTSADJR-LJQANCHMSA-N	453.565	-0.391	50	10	JBGE	
CN(C)CCN(C=C(C#N)C(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@@H]1CCS(=O)(=O)C1	2324879449	KYXUBHPZLXFSCF-MRXNPFEDSA-N	455.562	-0.269	50	10	JBGE	
O=C(N[C@@H]1COCC[C@H]1NS(=O)(=O)Cc1ncsc1B(O)O)OCc1ccccc1	2282743289	NKRHMMIDMLMKCB-ZIAGYGMSSA-N	455.323	-0.674	50	10	JBGE	
Cc1cn([C@@H]2O[C@H](CO[P@H](=O)O[P@](=O)(O)O[P@](=O)(O)OO)[C@@H](O)[C@@H]2O)c(=O)nc1O	642772644	AAMRGPBEIYWCBH-JAGXHNFQSA-N	498.167	-0.994	50	10	JBGE	
Cn1cc(C(=O)NC[C@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)c(B(O)O)n1	2267074889	MRMOKYFTOACRKO-KRWDZBQOSA-N	457.340	-0.049	50	10	JBGE	
Cn1cc(C(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)c(B(O)O)n1	2267074892	MRMOKYFTOACRKO-QGZVFWFLSA-N	457.340	-0.049	50	10	JBGE	
Cn1ncc(B(O)O)c1C(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1	2267321489	IRYXSNDHAGKXOP-QGZVFWFLSA-N	457.340	-0.049	50	10	JBGE	
NC(=O)[C@H]1C[C@H](NC(=O)C(F)(F)F)CN(S(=O)(=O)N2CCC(Br)CC2)C1	2163052886	IJCSOLBKKIQDSW-WPRPVWTQSA-N	465.292	-0.055	50	10	JBGE	
Cn1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC2)nc1B(O)O	2255724038	LNUFBUBASJPTPC-UHFFFAOYSA-N	453.305	-0.055	50	10	JBGE	
C[C@@H](NS(=O)(=O)C[C@](C)(F)CN1C(=O)c2ccccc2C1=O)c1nscc1B(O)O	2186636124	LKIRTAZYUDEKLO-BMLIUANNSA-N	455.298	-0.172	50	10	JBGE	
CC(=O)N1CCN(CCOc2ccc(CCNC(=O)NNC(=O)c3cn(C)nn3)cc2)CC1	1311852106	UAVJXYLMQSMZEQ-UHFFFAOYSA-N	458.523	-0.455	50	10	JBGE	
O=C(OCc1ccccc1)N1CCO[C@H](CNS(=O)(=O)Cc2ccsc2B(O)O)C1	2282865079	PFKWVHBZXMPRCU-MRXNPFEDSA-N	454.335	-0.115	50	10	JBGE	
CNC(=O)C1=c2s/c(=C/C(=O)OC)c(=O)n2C(N)=C(C#N)[C@H]1c1ccc(OC)cc1OC	199503309	DKAJASMJMHCKAI-FCONWMNKSA-N	456.480	-0.775	50	10	JBGE	
CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)NNC(=O)[C@H]3CCO[C@H]3C)ccc2F)CC1	1526604318	BDCBKOONPZCJQC-WFASDCNBSA-N	456.496	-0.136	50	10	JBGE	
CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1nccnc1B(O)O	2256055951	ABSCYFHUVJUBFG-UHFFFAOYSA-N	453.305	-0.352	50	10	JBGE	
Cc1nn(C)c(B(O)O)c1C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C	2267424320	YJQKYERJKRMVRZ-UHFFFAOYSA-N	469.348	-0.100	50	10	JBGE	
COc1ccc(N2CCCC2=O)cc1S(=O)(=O)N1CCN(CC(=O)NNC(C)=O)CC1	1858633941	UUHXCNYUZKBASV-UHFFFAOYSA-N	453.521	-0.704	50	10	JBGE	
Cn1nnc(B(O)O)c1S(=O)(=O)NCC1(N(Cc2ccccc2)Cc2ccccc2)COC1	2267388946	GSAIMPBRVYLMMR-UHFFFAOYSA-N	471.348	-0.755	50	10	JBGE	
CC(=O)N1CCC[C@H]1C(=O)NNC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1	750558330	HLAJGFQWOMGUMP-SFHVURJKSA-N	452.533	-0.202	50	10	JBGE	
O=C(COc1nc(N2CCOCC2)nc(N2CCOCC2)n1)NN=Cc1ccc([N+](=O)[O-])o1	254745355	OCYJZCZSMYGISJ-UHFFFAOYSA-N	462.423	-0.425	50	10	JBGE	
Cn1ncc(B(O)O)c1S(=O)(=O)NC[C@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1	2282071058	MWTLWRMBXDTFKU-KRWDZBQOSA-N	493.395	-0.500	50	10	JBGE	
CC(=O)NCC(C)=NNC(=O)CSc1nnc(SCC(=O)NN=C(C)CNC(C)=O)s1	1084044301	DKRMYDZEVLZKRE-UHFFFAOYSA-N	488.621	-0.021	50	10	JBGE	
Cn1nnc(B(O)O)c1C(=O)NC1CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1	2272033442	KNBOBCPXCMBQBC-UHFFFAOYSA-N	468.320	-0.919	50	10	JBGE	
O=C(OCc1ccccc1)N1CCOC[C@@H](NS(=O)(=O)Cc2ncsc2B(O)O)C1	2282416224	SHSWDMVDUMTGJD-AWEZNQCLSA-N	455.323	-0.720	50	10	JBGE	
CN(C)CCN(C=C(C#N)C(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@H]1CCS(=O)(=O)C1	2324879447	KYXUBHPZLXFSCF-INIZCTEOSA-N	455.562	-0.269	50	10	JBGE	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)[C@H]3C[C@H]4CC[C@H]3O4)c2)CC1	1583799172	QERBZRSGSVGBSC-BPQIPLTHSA-N	450.517	-0.132	50	10	JBGE	
CCn1cc(B(O)O)c(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)n1	2255575675	UCIBTZZXWDIMNM-UHFFFAOYSA-N	455.321	-0.269	50	10	JBGE	
COCC(=O)NNC(=O)CSc1n[nH]c(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1	1084267289	XLRMNKFOHYJBTM-UHFFFAOYSA-N	453.397	-0.047	50	10	JBGE	
CC(C)(C)OC(=O)N1C[C@H](Nc2ncc(Br)cc2B(O)O)[C@H](S(C)(=O)=O)C1	2240328492	NINCGZCTZGGIBF-NWDGAFQWSA-N	464.147	-0.032	50	10	JBGE	
CC(=O)OC[C@H]1O[C@@H](NC(=O)NCCCl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	642772829	GQFJTCGYNCCKFO-IBEHDNSVSA-N	452.844	-0.393	50	10	JBGE	
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NNC(=O)[C@H]3C[C@H]4CC[C@H]3O4)cc2)CC1	1146185962	KZCNSQRMTKQAPO-BPQIPLTHSA-N	450.517	-0.132	50	10	JBGE	
Cn1cc(B(O)O)c(S(=O)(=O)N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)n1	2267393212	VIJPOTDTDMXSGE-UHFFFAOYSA-N	480.352	-0.727	50	10	JBGE	
CCOc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)ccc1O	104035341	IPNZJRBBXCFUIK-UFFVCSGVSA-N	457.451	-0.067	50	10	JBGE	
Cn1nnc(B(O)O)c1C(=O)N1CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1	2281726573	GKRXRRDXXAORAW-UHFFFAOYSA-N	482.347	-0.575	50	10	JBGE	
CC(=O)N1CCC[C@@H]1C(=O)NNC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1	1629793232	OEGHNJONOUDMPE-GOSISDBHSA-N	451.549	-0.540	50	10	JBGE	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)[C@@H]3C[C@H]4CC[C@H]3O4)c2)CC1	1583799173	QERBZRSGSVGBSC-KBAYOESNSA-N	450.517	-0.132	50	10	JBGE	
Cn1ncc(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)c1B(O)O	2255725235	VWPIKDUMYNVWMQ-UHFFFAOYSA-N	455.321	-0.409	50	10	JBGE	
Cn1cc(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)c(B(O)O)n1	2255764206	YDIXWTBFCSOGRL-UHFFFAOYSA-N	455.321	-0.409	50	10	JBGE	
Cn1cc(C(=O)NC2CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)nc1B(O)O	2272030833	BAKIEUBZZNJXGE-UHFFFAOYSA-N	467.332	-0.314	50	10	JBGE	
CN1C(=O)c2ccc(C(=O)NNC(=O)[C@H](C#N)C(=O)c3ccc4c(c3)C(=O)N(C)C4=O)cc2C1=O	9694278	XVEVSSIHIMKOFH-MRXNPFEDSA-N	473.401	-0.078	50	10	JBGE	
Cn1ncc(B(O)O)c1S(=O)(=O)N(Cc1ccccc1)C1CN(C(=O)OC(C)(C)C)C1	2247935730	OYHGESRNUYGZOT-UHFFFAOYSA-N	450.326	-0.090	50	10	JBGE	
COc1cccc(C=NNC(=O)c2c(CN3CCOCC3)nnn2-c2nonc2N)c1OC	254556213	HVGSLTHJJAQPEE-UHFFFAOYSA-N	457.451	-0.154	50	10	JBGE	
Cn1cc(B(O)O)c(S(=O)(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)n1	2267626094	AXRUYCBHXWAAPN-UHFFFAOYSA-N	491.376	-0.860	50	10	JBGE	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=C/C(=N/NC(N)=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)/C(CO)=N/NC(N)=O	77319418	KQUCVLPUPNLXLD-UFGDSKIFSA-N	490.561	-0.561	50	10	JBGE	in-vitro
Cn1cc(B(O)O)c(S(=O)(=O)N[C@H](CNC(=O)OCc2ccccc2)C(F)(F)F)n1	2282376777	IODYKPIEHUFLAJ-GFCCVEGCSA-N	450.204	-0.765	50	10	JBGE	
COc1ccc(OCC(=O)NN=Cc2ccc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)cc1	254794465	AZXKNIMULLETPX-TXZRGUEPSA-N	462.455	-0.597	50	10	JBGE	
N#C/C(=C/c1c(N2CCC(C(N)=O)CC2)nc2ccccn2c1=O)C(=O)N[C@@H]1CCS(=O)(=O)C1	33350237	NDTQGCKQCQJXLZ-UVQBRAAOSA-N	484.538	-0.394	50	10	JBGE	
N#C/C(=C/Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)N(CCO)CCO	217117805	RMXCMCFXSLQIEQ-YPKPFQOOSA-N	458.924	-0.007	50	10	JBGE	
Cn1ncc(B(O)O)c1S(=O)(=O)N(OCc1ccccc1)C1CN(C(=O)OC(C)(C)C)C1	2255882702	TWERJRCVSMRNPK-UHFFFAOYSA-N	466.325	-0.158	50	10	JBGE	
CC(=O)N1CSC[C@H]1C(=O)NNC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1	747370671	RMPHLSVBRBXFHL-KRWDZBQOSA-N	470.573	-0.291	50	10	JBGE	
CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)NNC(=O)[C@H]3CCO[C@@H]3C)ccc2F)CC1	1526604315	BDCBKOONPZCJQC-DOMZBBRYSA-N	456.496	-0.136	50	10	JBGE	
Cn1nnc(B(O)O)c1S(=O)(=O)NCCNC(=O)OCC1c2ccccc2-c2ccccc21	2243433793	QDBZQGHCBZITJE-UHFFFAOYSA-N	471.304	-0.688	50	10	JBGE	
Cc1c(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)c(B(O)O)nn1C	2267017122	MRJOTJXLPIHCHR-UHFFFAOYSA-N	469.348	-0.100	50	10	JBGE	
Cc1cccn2c(=O)c(/C=C(/C#N)C(=O)N[C@H]3CCS(=O)(=O)C3)c(N3CCC(C(N)=O)CC3)nc12	102995707	IEUXRJCXIVQKQL-NIFLVVHWSA-N	498.565	-0.085	50	10	JBGE	
COc1cccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)c1OC	254739329	ACTGXXVLGWCHKY-UHFFFAOYSA-N	457.451	-0.154	50	10	JBGE	
NC(=O)[C@@H]1C[C@H](NC(=O)C(F)(F)F)CN(S(=O)(=O)N2CCC(Br)CC2)C1	2163052884	IJCSOLBKKIQDSW-SCZZXKLOSA-N	465.292	-0.055	50	10	JBGE	
O=C(N[C@@H]1COCC[C@@H]1NS(=O)(=O)Cc1ccsc1B(O)O)OCc1ccccc1	2282737315	CUBPTKWQCVZBRG-JKSUJKDBSA-N	454.335	-0.069	50	10	JBGE	
O=C(CI)NCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O	2060423981	YEJJXRYBSIFYDB-UHFFFAOYSA-N	486.259	-0.415	50	10	JBGE	
Cc1cccn2c(=O)c(C=C(C#N)C(=O)N[C@H]3CCS(=O)(=O)C3)c(N3CCC(C(N)=O)CC3)nc12	2296849524	IEUXRJCXIVQKQL-KRWDZBQOSA-N	498.565	-0.085	50	10	JBGE	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccc(S(=O)(=O)F)cc2)[C@@H](O)[C@@H]1O	62611028	AQZGKOBMIMVGMG-YGSHXTJESA-N	453.408	-0.457	50	10	JBGE	
Cn1cc(C(=O)NC2CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)c(B(O)O)n1	2272033253	IOCOQUSPHLTXBY-UHFFFAOYSA-N	467.332	-0.314	50	10	JBGE	
Cc1nn(C)c(C(=O)NC2CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)c1B(O)O	2287638029	HOQRQCNXQANBJL-UHFFFAOYSA-N	481.359	-0.005	50	10	JBGE	
CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)NNC(=O)[C@@H]3CCO[C@@H]3C)ccc2F)CC1	1526604316	BDCBKOONPZCJQC-IUODEOHRSA-N	456.496	-0.136	50	10	JBGE	
CC(=NNC(=O)c1nnn(-c2nonc2N)c1CN1CCOCC1)c1ccc2c(c1)OCO2	2297709492	NPOLLEGNRJYWFI-UHFFFAOYSA-N	455.435	-0.053	50	10	JBGE	
CCn1ncc(B(O)O)c1C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C	2255781400	NDACNVCDXLVMTB-UHFFFAOYSA-N	455.321	-0.269	50	10	JBGE	
Cn1nc(B(O)O)c(C(=O)NC[C@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)n1	2267251315	JCOQAOHCRQOSMN-INIZCTEOSA-N	458.328	-0.654	50	10	JBGE	
CC(=O)NC/C(C)=N/NC(=O)CSc1nnc(SCC(=O)N/N=C(\C)CNC(C)=O)s1	207525822	DKRMYDZEVLZKRE-LQGKIZFRSA-N	488.621	-0.021	50	10	JBGE	
Cc1nc(S(=O)(=O)N(Cc2ccccc2)CC2(O)CN(C(=O)OC(C)(C)C)C2)c(B(O)O)n1C	2282338675	PAIQUCAFMBYGGW-UHFFFAOYSA-N	494.379	-0.419	50	10	JBGE	
O=C(CCCC(=O)NNC(=O)CNC(=O)C1CCCCC1)NNC(=O)CNC(=O)C1CCCCC1	100102613	LVSJZHTUYPMTJU-UHFFFAOYSA-N	494.593	-0.156	50	10	JBGE	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1[C@H](O)[C@H](Br)I	100992200	IALDGNHNLDIEIY-JTPBWFLFSA-N	477.049	-0.633	50	10	JBGE	
Cn1nc(C(=O)NC[C@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)cc1B(O)O	2267430506	MFARXAUDZWYQFN-KRWDZBQOSA-N	457.340	-0.049	50	10	JBGE	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1[C@@H](O)[C@H](Br)I	100992203	IALDGNHNLDIEIY-XDQCBXAXSA-N	477.049	-0.633	50	10	JBGE	
NNC(=O)c1cn(CCn2cnc(I)c2I)nn1	302452390	ONEMHKIEBRVURO-UHFFFAOYSA-N	473.016	-0.013	50	10	JBGE	
CC(=O)c1cccc(S(=O)(=O)NCCC(=O)NNC(=O)[C@@H]2CCN2C2CCOCC2)c1	1178416172	AWWZMNARMNPWKB-SFHVURJKSA-N	452.533	-0.042	50	10	JBGE	
CCOc1cc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)ccc1O	2297672134	IPNZJRBBXCFUIK-UHFFFAOYSA-N	457.451	-0.067	50	10	JBGE	
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=C/C(=N\NC(N)=O)C=C[C@@]43C)[C@@H]1C[C@H](O)[C@@]2(O)/C(CO)=N\NC(N)=O	1848436471	KQUCVLPUPNLXLD-LGDNOCFBSA-N	490.561	-0.561	50	10	JBGE	
C=C(CCC(=O)OC)C(=O)NNC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1	1545423983	IFYJJXJLWMHJEA-UHFFFAOYSA-N	452.533	-0.042	50	10	JBGE	
NNC(=O)CCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21	208061526	DLMSZDYSRRYIJV-RVKKMQEKSA-N	461.585	-0.742	50	10	JBGE	
CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1ncc(B(O)O)cn1	2255587697	VFKABLRKNHEBDU-UHFFFAOYSA-N	453.305	-0.352	50	10	JBGE	
Cn1nc(B(O)O)cc1S(=O)(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1	2282698914	GBMKYSFXKINXBK-QGZVFWFLSA-N	493.395	-0.500	50	10	JBGE	
Cc1cccn2c(=O)c(/C=C(/C#N)C(=O)N[C@@H]3CCS(=O)(=O)C3)c(N3CCC(C(N)=O)CC3)nc12	102995701	IEUXRJCXIVQKQL-ZFOVBUMHSA-N	498.565	-0.085	50	10	JBGE	
N#CC(=Cc1c(N2CCC(C(N)=O)CC2)nc2ccccn2c1=O)C(=O)N[C@H]1CCS(=O)(=O)C1	2297462212	NDTQGCKQCQJXLZ-INIZCTEOSA-N	484.538	-0.394	50	10	JBGE	
Cn1cnc(B(O)O)c1C(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1	2337294509	NURSUYWCYJGZPQ-QGZVFWFLSA-N	457.340	-0.049	50	10	JBGE	
CCN1CCN(Cc2c(C(=O)NN=C3C(=O)N(C)c4ccccc43)nnn2-c2nonc2N)CC1	2297709446	AIPNQMGXBPYYIH-UHFFFAOYSA-N	479.505	-0.520	50	10	JBGE	
Cn1cnc(B(O)O)c1C(=O)N1CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC1	2315605016	UXGBPQPNUKNMHB-UHFFFAOYSA-N	453.305	-0.055	50	10	JBGE	
CN1CCN(S(=O)(=O)c2ccc(C(=O)NNC(=O)c3ccc4[nH]c(=O)c(=O)[nH]c4c3)cc2)CC1	40564026	LETCWFFSQWGBPW-UHFFFAOYSA-N	486.510	-0.773	50	10	JBGE	
C[C@@H](NS(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O)c1nscc1B(O)O	2186636143	LKIRTAZYUDEKLO-QGHHPUGFSA-N	455.298	-0.172	50	10	JBGE	
CC(C)(C)OC(=O)N1C[C@@H](Nc2ncc(Br)cc2B(O)O)[C@H](S(C)(=O)=O)C1	2240328494	NINCGZCTZGGIBF-VXGBXAGGSA-N	464.147	-0.032	50	10	JBGE	
CC(=O)Nc1nnc(S(=O)(=O)N2CCC(C(=O)NNC(=O)c3cccnc3)CC2)s1	1858002264	XLFYZTLTLQVTRR-UHFFFAOYSA-N	453.506	-0.247	50	10	JBGE	
CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N=c1nc(B(O)O)[nH]s1	2248404290	LQBWXFRJPSBERH-LBPRGKRZSA-N	450.282	-0.395	50	10	JBGE	
COCC(=O)NNC(=O)CSc1nnc(NN=Cc2cc(OC)c(OC)c(OC)c2)n1N	1084482237	AKFZJSJMRGGQOG-UHFFFAOYSA-N	468.496	-0.650	50	10	JBGE	
O=C1c2ccccc2C(=O)N1CCS(=O)(=O)N[C@H]1CS(=O)(=O)C[C@@H]1Br	1974979657	PIOOJWPQOPIEOC-RYUDHWBXSA-N	451.320	-0.238	50	10	JBGE	
CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NC(=O)c1cc(B(O)O)c(O)cc1O	2267808388	XMXYAKXYSULNRV-UHFFFAOYSA-N	469.300	-0.075	50	10	JBGE	
Cc1nc(S(=O)(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)c(B(O)O)n1C	2267374855	YAZDRCXQHDAWAV-UHFFFAOYSA-N	491.376	-0.895	50	10	JBGE	
CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2ncc(B(O)O)cn2)C1	2272032169	WDJHDJCYHOLKHS-UHFFFAOYSA-N	465.316	-0.257	50	10	JBGE	
CC(=O)c1cccc(S(=O)(=O)NCCC(=O)NNC(=O)[C@H]2CCN2C2CCOCC2)c1	1178416170	AWWZMNARMNPWKB-GOSISDBHSA-N	452.533	-0.042	50	10	JBGE	
Cc1c(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)c(B(O)O)nn1C	2255550237	KHHZXEBNSPHJNX-UHFFFAOYSA-N	455.321	-0.444	50	10	JBGE	
NNC(=O)CCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21	208061481	DLMSZDYSRRYIJV-VKJFTORMSA-N	461.585	-0.742	50	10	JBGE	
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NNC(=O)[C@@H]3C[C@H]4CC[C@H]3O4)cc2)CC1	1146185964	KZCNSQRMTKQAPO-KBAYOESNSA-N	450.517	-0.132	50	10	JBGE	
O=C(O)CN(CCN(CC(=O)O)CC(=O)NCCSSc1ccccn1)CC(=O)O	22066205	NBUUZMAGWSBIBL-UHFFFAOYSA-N	460.534	-0.204	50	10	JBGE	in-vitro
Cn1ncc(B(O)O)c1C(=O)NC[C@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1	2267321488	IRYXSNDHAGKXOP-KRWDZBQOSA-N	457.340	-0.049	50	10	JBGE	
CC(C)(C)OC(=O)N1CCS(=O)(=O)CCN1c1ncc(Br)cc1B(O)O	2231671241	XJNYUENITIJWLA-UHFFFAOYSA-N	450.120	-0.089	50	10	JBGE	
Cc1nn(C)c(B(O)O)c1C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C	2255548065	KPGSEJTWQQZBFN-UHFFFAOYSA-N	455.321	-0.444	50	10	JBGE	
CO[C@@H]1CC(=O)[C@@H]2C[C@@]34SS[C@@]5(C[C@@H]6C(=O)C=C[C@H](O)[C@@H]6N5C3=O)C(=O)N4[C@@H]2[C@H]1O	888090909	YKOHVJYVUXMVQJ-GVLNXDCESA-N	452.510	-0.930	50	10	JBGE	
Cn1ncc(B(O)O)c1S(=O)(=O)NCCNC(=O)OCC1c2ccccc2-c2ccccc21	2243433492	MVBHDQDGPBLFMQ-UHFFFAOYSA-N	470.316	-0.083	50	10	JBGE	
Cn1nnc(B(O)O)c1C(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C	2267337650	UHGDMBJGYVJIQD-UHFFFAOYSA-N	470.336	-0.577	50	10	JBGE	
Cn1ncc(C(=O)N2CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC2)c1B(O)O	2255734349	ZHFWBISXASTYAD-UHFFFAOYSA-N	453.305	-0.055	50	10	JBGE	
Cc1c(-c2ccccc2O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)nc2ccccc2c1C(=O)NN	1616047961	LUSHIYUCFQBPJE-UTVCDAKHSA-N	455.467	-0.008	50	10	JBGE	
Cn1nc(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)c(B(O)O)c1Cl	2255482560	WLGIVJSLGDMUBP-UHFFFAOYSA-N	475.739	-0.099	50	10	JBGE	
Cn1cc(B(O)O)c(C(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)n1	2267307964	VZTWLDLXBQZHCR-QGZVFWFLSA-N	457.340	-0.049	50	10	JBGE	
Cn1nc(C(=O)N2CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC2)cc1B(O)O	2255768386	JICNCJYJCPREAC-UHFFFAOYSA-N	453.305	-0.055	50	10	JBGE	
CC(=O)N1CCC(NC(=O)NNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1	1221016081	FXDIIDDSCOBWON-UHFFFAOYSA-N	453.521	-0.338	50	10	JBGE	
Cn1cnnc1SCc1c(C(=O)NN=Cc2ccc(O)cc2O)nnn1-c1nonc1N	254759464	WTTRVVNMLIQGEN-UHFFFAOYSA-N	457.436	-0.172	50	10	JBGE	
COc1cc(C=NNC(=O)c2nonc2N)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C	254750279	KFRYNKBVNFIWLP-UHFFFAOYSA-N	469.418	-0.499	50	10	JBGE	
Cc1nc(B(O)O)c(C(=O)NC2CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)n1C	2362573500	MTKMEIPQGJYUKD-UHFFFAOYSA-N	481.359	-0.005	50	10	JBGE	
COCC(=O)NNC(=O)CSc1nnc(N/N=C/c2cc(OC)c(OC)c(OC)c2)n1N	20920268	AKFZJSJMRGGQOG-FBCYGCLPSA-N	468.496	-0.650	50	10	JBGE	
CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2n[nH]cc2B(O)O)C1	2259429991	YBIQRDVRFOPZRN-UHFFFAOYSA-N	453.305	-0.324	50	10	JBGE	
CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2cc(B(O)O)n[nH]2)C1	2259430724	ISGRVPVVJKQHET-UHFFFAOYSA-N	453.305	-0.324	50	10	JBGE	
O=S1(=O)C[C@H](NC(=S)NCCOC(=S)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)[C@@H](Cl)C1	59568733	HVBURJTWTRJZBU-AATLWQCWSA-N	484.474	-0.850	50	10	JBGE	
CC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)C[C@H]1Oc1ncc(Br)cc1B(O)O	2231646750	QEAAKZKJFPQHDX-WDEREUQCSA-N	451.104	-0.407	50	10	JBGE	
O=C(N[C@H]1COCC[C@@H]1NS(=O)(=O)Cc1ccsc1B(O)O)OCc1ccccc1	2282737313	CUBPTKWQCVZBRG-HOTGVXAUSA-N	454.335	-0.069	50	10	JBGE	
CO[C@@H]1CC(=O)[C@@H]2C[C@@]34SS[C@@]5(C[C@@H]6C(=O)C=C[C@H](O)[C@@H]6N5C3=O)C(=O)N4[C@H]2[C@H]1O	888090910	YKOHVJYVUXMVQJ-NOSJMPFGSA-N	452.510	-0.930	50	10	JBGE	
CCOc1cc(C=NNC(=O)c2c(CN3CCCC3)nnn2-c2nonc2N)ccc1OCC(N)=O	254907314	XNIMXOUMTKXDTP-UHFFFAOYSA-N	498.504	-0.145	50	10	JBGE	
CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1cncc(B(O)O)c1	2267222783	BYTRIHHDPLDTMQ-UHFFFAOYSA-N	488.372	-0.199	50	10	JBGE	
C=CC(=O)N(CC)CC(=O)NNC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1	1294587930	SCROTKHOCZONCE-UHFFFAOYSA-N	451.549	-0.517	50	10	JBGE	
O=C(CCN1CCN(c2ccccc2)CC1)NNC(=O)NCCCN1CCCS1(=O)=O	726276965	RWKHYQRVUGISGM-UHFFFAOYSA-N	452.581	-0.045	50	10	JBGE	
Cc1nc(I)c(I)n1-c1ncc(B(O)O)cn1	2217171037	ZLMPSLMSWZJVLX-UHFFFAOYSA-N	455.790	-0.140	50	10	JBGE	
CN(C)C(=O)[C@@H]1CCCN1CCCNC(=O)NNC(=O)c1cccc(S(=O)(=O)N(C)C)c1	726276842	CTMRKJQXENEOCR-KRWDZBQOSA-N	468.580	-0.176	50	10	JBGE	
Cc1c(C(=O)NC2CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)nn(C)c1B(O)O	2287637937	GOVACJKKWMNTHL-UHFFFAOYSA-N	481.359	-0.005	50	10	JBGE	
CC(=NNC(=O)c1[nH]n[n+](-c2nonc2N)c1CN1CCCC1)c1cccc(-n2cnnn2)c1	254592857	JMJYKVLPCHSBIT-UHFFFAOYSA-O	464.474	-0.623	50	10	JBGE	
Cn1nc(B(O)O)cc1S(=O)(=O)N(Cc1ccccc1)C1CN(C(=O)OC(C)(C)C)C1	2247902158	STHRXXSLLSAAKM-UHFFFAOYSA-N	450.326	-0.090	50	10	JBGE	
Cn1nnc(B(O)O)c1C(=O)N1CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC1	2255730507	NOZHCEBGHFWHKF-UHFFFAOYSA-N	454.293	-0.660	50	10	JBGE	
CCOC(=O)C1=c2sc(=CC(=O)OC)c(=O)n2C(N)=C(C#N)[C@]12C(=O)Nc1ccccc12	254399631	WGUGDKWBZZDKLU-NRFANRHFSA-N	452.448	-0.868	50	10	JBGE	
Cn1ncc(B(O)O)c1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC1	2267203583	RVWNNXBFFPFVDR-UHFFFAOYSA-N	489.360	-0.507	50	10	JBGE	
C=CC(=O)N(CC)CC(=O)NNC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1	1538971900	MDIVORXFOLWGKC-UHFFFAOYSA-N	452.533	-0.178	50	10	JBGE	
Cn1ncc(C(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)c1B(O)O	2266855733	PHFQWIOFVLKITD-QGZVFWFLSA-N	457.340	-0.049	50	10	JBGE	
Cn1cc(B(O)O)c(C(=O)N2CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC2)n1	2255484784	QUSACCQUKMSMTM-UHFFFAOYSA-N	453.305	-0.055	50	10	JBGE	
CC(=O)N1CCC[C@@H](CNC(=O)NNc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)C1	1248383524	BZYREFBQSCDXCP-INIZCTEOSA-N	453.569	-0.098	50	10	JBGE	
Cn1cc(C(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)nc1B(O)O	2267330643	OQOCTZLQPNEHHJ-QGZVFWFLSA-N	457.340	-0.049	50	10	JBGE	
Cn1nc(B(O)O)cc1S(=O)(=O)N[C@H](CNC(=O)OCc1ccccc1)C(F)(F)F	2282074046	JIZVKAHLIDWDTF-LLVKDONJSA-N	450.204	-0.765	50	10	JBGE	
O=C(OCc1ccccc1)N1CCO[C@@H](CNS(=O)(=O)Cc2ncsc2B(O)O)C1	2282743885	VFUYWCKDNBDBFE-AWEZNQCLSA-N	455.323	-0.720	50	10	JBGE	
Cn1ncc(B(O)O)c1C(=O)N1CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC1	2255729129	QEFNCNAJGFHUCR-UHFFFAOYSA-N	453.305	-0.055	50	10	JBGE	
Cn1ncc(B(O)O)c1S(=O)(=O)NCC1(N(Cc2ccccc2)Cc2ccccc2)COC1	2267606768	CIPJJQIRQDTDSN-UHFFFAOYSA-N	470.360	-0.150	50	10	JBGE	
Cn1ncc(B(O)O)c1C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C	2255725059	JUHQAIPAFOXWII-UHFFFAOYSA-N	455.321	-0.409	50	10	JBGE	
Cn1nc(B(O)O)c(C(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)n1	2267251316	JCOQAOHCRQOSMN-MRXNPFEDSA-N	458.328	-0.654	50	10	JBGE	
O=C1c2ccccc2C(=O)N1CCS(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@H]1Br	1974979658	PIOOJWPQOPIEOC-VXGBXAGGSA-N	451.320	-0.238	50	10	JBGE	
Cn1nnc(B(O)O)c1C(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1	2267334383	VDCUCFVLLFABMW-MRXNPFEDSA-N	458.328	-0.654	50	10	JBGE	
CC(C)(C)OC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1Oc1ncc(Br)cc1B(O)O	2231646745	QEAAKZKJFPQHDX-MNOVXSKESA-N	451.104	-0.407	50	10	JBGE	
Cn1nnc(B(O)O)c1S(=O)(=O)N(OCc1ccccc1)C1CN(C(=O)OC(C)(C)C)C1	2255672613	JUWMWERQUHEFFN-UHFFFAOYSA-N	467.313	-0.763	50	10	JBGE	
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NNC(=O)N3CCN(C)CC3)cc2)CC1	1155656826	QORXEHKDQMQUJS-UHFFFAOYSA-N	452.537	-0.859	50	10	JBGE	
CC1=C(C#N)C(=O)NC(=O)/C1=C/NN1C(=O)c2cccc3c(NC(CO)(CO)CO)ccc(c23)C1=O	104657949	AJTZXZATOZHHEF-CAOOACKPSA-N	491.460	-0.552	50	10	JBGE	
Cc1c(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)nn(C)c1B(O)O	2255458544	SJHUSUKLXGQZMZ-UHFFFAOYSA-N	455.321	-0.444	50	10	JBGE	
Cn1cnc(B(O)O)c1C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C	2315601149	ADGYZMSDUXECDL-UHFFFAOYSA-N	455.321	-0.409	50	10	JBGE	
O=C(N[C@H]1COCC[C@@H]1NS(=O)(=O)Cc1ncsc1B(O)O)OCc1ccccc1	2282743286	NKRHMMIDMLMKCB-KBPBESRZSA-N	455.323	-0.674	50	10	JBGE	
CN(C)C(=O)[C@H]1CCCN1CCCNC(=O)NNC(=O)c1cccc(S(=O)(=O)N(C)C)c1	726276843	CTMRKJQXENEOCR-QGZVFWFLSA-N	468.580	-0.176	50	10	JBGE	
[N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NN	1857791897	XSHZSHNFUKYUOV-UHFFFAOYSA-N	481.547	-0.191	50	10	JBGE	
COc1ccc(OCC(=O)N/N=C/c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)cc1	1565535039	AZXKNIMULLETPX-MZHVJLIKSA-N	462.455	-0.597	50	10	JBGE	
Cn1cc(B(O)O)c(S(=O)(=O)NC[C@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)n1	2282408962	LWKZKCPWYUSVCW-KRWDZBQOSA-N	493.395	-0.500	50	10	JBGE	
CC(=O)N1CCC[C@@H]1C(=O)NNC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1	917365947	HLAJGFQWOMGUMP-GOSISDBHSA-N	452.533	-0.202	50	10	JBGE	
O=S1(=O)C[C@H](NC(=S)OCCNC(=S)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)[C@@H](Cl)C1	256036493	HVBURJTWTRJZBU-QEYWKRMJSA-N	484.474	-0.850	50	10	JBGE	
Cn1cc(B(O)O)c(S(=O)(=O)N(OCc2ccccc2)C2CN(C(=O)OC(C)(C)C)C2)n1	2255759886	IKKNJVFSNMJBTI-UHFFFAOYSA-N	466.325	-0.158	50	10	JBGE	
Cn1cnc(B(O)O)c1C(=O)NC1CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1	2337201562	WONGPJIZCHDPGB-UHFFFAOYSA-N	467.332	-0.314	50	10	JBGE	
NC(=O)[C@@H]1C[C@@H](NC(=O)C(F)(F)F)CN(S(=O)(=O)N2CCC(Br)CC2)C1	2163052883	IJCSOLBKKIQDSW-PSASIEDQSA-N	465.292	-0.055	50	10	JBGE	
CC(C)(C)OC(=O)NNC(=O)CCOCCOCCOCCOCCOCCOCCN	201777721	RAQPTHFLZLXHFV-UHFFFAOYSA-N	467.560	-0.009	50	10	JBGE	
CN(C)CCN(/C=C(/C#N)C(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@H]1CCS(=O)(=O)C1	217005314	KYXUBHPZLXFSCF-HECSCLNYSA-N	455.562	-0.269	50	10	JBGE	
COc1ccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)cc1OC	254625139	USQGADHZLDCTBO-UHFFFAOYSA-N	457.451	-0.154	50	10	JBGE	
O=C1c2ccccc2C(=O)N1CCS(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1Br	1974979656	PIOOJWPQOPIEOC-NWDGAFQWSA-N	451.320	-0.238	50	10	JBGE	
Cn1nc(B(O)O)cc1S(=O)(=O)NCC1(N(Cc2ccccc2)Cc2ccccc2)COC1	2267616605	WLIQJNBPVWJEMI-UHFFFAOYSA-N	470.360	-0.150	50	10	JBGE	
Cn1cc(B(O)O)c(S(=O)(=O)N[C@@H](CNC(=O)OCc2ccccc2)C(F)(F)F)n1	2282376778	IODYKPIEHUFLAJ-LBPRGKRZSA-N	450.204	-0.765	50	10	JBGE	
COc1ccc(OC)c(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCN(C)CC2)c1	254567614	WJLFSIYVJSTILZ-UHFFFAOYSA-N	470.494	-0.239	50	10	JBGE	
CNC(=O)C1=c2s/c(=C/C(=O)OC)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccc(OC)cc1OC	199503295	DKAJASMJMHCKAI-SBNBMVPLSA-N	456.480	-0.775	50	10	JBGE	
COc1cc(C=NNC(=O)Cn2nc(-c3nonc3N)nc2-c2nonc2N)ccc1OCC#N	254873454	FDISGZOCKGTJPR-UHFFFAOYSA-N	480.405	-0.396	50	10	JBGE	
Cn1nc(B(O)O)cc1S(=O)(=O)N[C@@H](CNC(=O)OCc1ccccc1)C(F)(F)F	2282074047	JIZVKAHLIDWDTF-NSHDSACASA-N	450.204	-0.765	50	10	JBGE	
CC(Cn1nnc([N+](=O)[O-])n1)=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccc([N+](=O)[O-])cc1	254872795	ZNMNFTOYVRSTRU-UHFFFAOYSA-N	484.353	-0.492	50	10	JBGE	
Cc1cccn2c(=O)c(C=C(C#N)C(=O)N[C@@H]3CCS(=O)(=O)C3)c(N3CCC(C(N)=O)CC3)nc12	2296849525	IEUXRJCXIVQKQL-QGZVFWFLSA-N	498.565	-0.085	50	10	JBGE	
CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)NNC(=O)C3CCOCC3)ccc2F)CC1	1533320026	GWFXLPZMFOTXIL-UHFFFAOYSA-N	456.496	-0.134	50	10	JBGE	
Cn1ncc(C(=O)NC2CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)c1B(O)O	2272034017	QJNFGKYDRPLFFT-UHFFFAOYSA-N	467.332	-0.314	50	10	JBGE	
Cn1nc(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)cc1B(O)O	2255586038	HYPGUGLQQVMCFG-UHFFFAOYSA-N	455.321	-0.409	50	10	JBGE	
Cn1nc(B(O)O)c(C(=O)NC2CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)n1	2272033917	PEAYODBVRIJJSP-UHFFFAOYSA-N	468.320	-0.919	50	10	JBGE	
Cn1ncc(B(O)O)c1S(=O)(=O)NC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1	2282071059	MWTLWRMBXDTFKU-QGZVFWFLSA-N	493.395	-0.500	50	10	JBGE	
CC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N1CCN(S(=O)(=O)CBr)CC1	1637456353	SQXSAUSEWSRPKZ-UHFFFAOYSA-N	455.375	-0.378	50	10	JBGE	
O=C(N[C@@H]1COCC[C@@H]1NS(=O)(=O)Cc1ncsc1B(O)O)OCc1ccccc1	2282743288	NKRHMMIDMLMKCB-UONOGXRCSA-N	455.323	-0.674	50	10	JBGE	
CCc1nn(C)c(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)c1B(O)O	2267019887	UOXNHEBAWRCJLX-UHFFFAOYSA-N	469.348	-0.190	50	10	JBGE	
C[C@H](NS(=O)(=O)C[C@@](C)(F)CN1C(=O)c2ccccc2C1=O)c1nscc1B(O)O	2186636129	LKIRTAZYUDEKLO-BTDLBPIBSA-N	455.298	-0.172	50	10	JBGE	
O=C(N[C@H]1COCC[C@H]1NS(=O)(=O)Cc1ccsc1B(O)O)OCc1ccccc1	2282737312	CUBPTKWQCVZBRG-CVEARBPZSA-N	454.335	-0.069	50	10	JBGE	
COCc1c(C(=O)NN=Cc2cn(CC(N)=O)nc2-c2ccccc2)nnn1-c1nonc1N	254812702	TUYDWUQEEMMRAY-UHFFFAOYSA-N	465.434	-0.508	50	10	JBGE	
COC(=O)[C@H](I)CNS(=O)(=O)c1c(Br)nnn1C	234613520	GZTKBDHAJZXLFK-SCSAIBSYSA-N	453.056	-0.168	50	10	JBGE	
Cn1nnc(B(O)O)c1C(=O)NC[C@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1	2267334382	VDCUCFVLLFABMW-INIZCTEOSA-N	458.328	-0.654	50	10	JBGE	
O=S1(=O)C[C@@H](Cl)[C@H](NC(=S)NCCOC(=S)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)C1	59568732	HVBURJTWTRJZBU-UTINFBMNSA-N	484.474	-0.850	50	10	JBGE	
CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2c[nH]nc2B(O)O)C1	2259430078	YYIOZFVLJOYBFE-UHFFFAOYSA-N	453.305	-0.324	50	10	JBGE	
Cn1cc(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)nc1B(O)O	2255484149	LQPVAZCSAOSUNL-UHFFFAOYSA-N	455.321	-0.409	50	10	JBGE	
Cn1cnnc1SCc1c(C(=O)NN=Cc2ccc(OCC(=O)O)cc2)nnn1-c1nonc1N	263622636	WZHMZYNMGKLTFG-UHFFFAOYSA-N	499.473	-0.119	50	10	JBGE	
COc1cc(C(=O)NCC(=O)NN=C2C(=O)N(CC(N)=O)c3ccccc32)cc(OC)c1OC	254382053	OLTGSHJFSRRNPP-UHFFFAOYSA-N	469.454	-0.205	50	10	JBGE	
O=S1(=O)C[C@@H](Cl)[C@@H](NC(=S)OCCNC(=S)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)C1	256036492	HVBURJTWTRJZBU-JLIMGVALSA-N	484.474	-0.850	50	10	JBGE	
CC(=O)NNC(=O)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C	1776009972	KPEBFOGKEOSYOS-UHFFFAOYSA-N	462.438	-0.926	50	10	JBGE	
C[C@H](NS(=O)(=O)C[C@](C)(F)CN1C(=O)c2ccccc2C1=O)c1nscc1B(O)O	2186636139	LKIRTAZYUDEKLO-DYZYQPBXSA-N	455.298	-0.172	50	10	JBGE	
Cn1ncc(B(O)O)c1S(=O)(=O)NCCN(OCc1ccccc1)C(=O)OC(C)(C)C	2247935721	OTDTZUQAEOSYNE-UHFFFAOYSA-N	454.314	-0.253	50	10	JBGE	
O=S1(=O)C[C@@H](Cl)[C@@H](NC(=S)NCCOC(=S)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)C1	59568731	HVBURJTWTRJZBU-XFWSIPNHSA-N	484.474	-0.850	50	10	JBGE	
CC(=NNC(=O)c1[nH]n[n+](-c2nonc2N)c1CN1CCCCC1)c1ccc(-n2cnnn2)cc1	254395729	TYUSSHKNGIRQJZ-UHFFFAOYSA-O	478.501	-0.233	50	10	JBGE	
Cn1cc(B(O)O)c(C(=O)NC[C@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)n1	2267307963	VZTWLDLXBQZHCR-KRWDZBQOSA-N	457.340	-0.049	50	10	JBGE	
Cn1nc(C(=O)NC2CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)cc1B(O)O	2272031428	KTAVDZYMPBCARC-UHFFFAOYSA-N	467.332	-0.314	50	10	JBGE	
CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)CC(NC(=O)c2nccnc2B(O)O)C1	2272032535	ANFJBROKRLROLT-UHFFFAOYSA-N	465.316	-0.257	50	10	JBGE	
Cn1nc(B(O)O)c(C(=O)NC2(CNC(=O)OC(C)(C)C)CCN(Cc3ccccc3)CC2)n1	2282465812	BBVUKYOBXBQJMW-UHFFFAOYSA-N	472.355	-0.216	50	10	JBGE	
N#C/C(=C/c1c(N2CCC(C(N)=O)CC2)nc2ccccn2c1=O)C(=O)N[C@H]1CCS(=O)(=O)C1	33676119	NDTQGCKQCQJXLZ-QZFKAFNDSA-N	484.538	-0.394	50	10	JBGE	
Cn1nc(B(O)O)cc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC1	2267204758	IUMPYUHJFFCQBK-UHFFFAOYSA-N	489.360	-0.507	50	10	JBGE	
CC(=O)NC/C(C)=N\NC(=O)CSc1nnc(SCC(=O)N/N=C(\C)CNC(C)=O)s1	20158257	DKRMYDZEVLZKRE-KFSYKRRRSA-N	488.621	-0.021	50	10	JBGE	
Cn1nc(B(O)O)c(C(=O)NC(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)n1	2267449870	SKHVZJJGGBVOCM-UHFFFAOYSA-N	470.336	-0.577	50	10	JBGE	
Cn1ncc(B(O)O)c1S(=O)(=O)N[C@@H](CNC(=O)OCc1ccccc1)C(F)(F)F	2282074781	XDRRSCNIHDXRJV-LBPRGKRZSA-N	450.204	-0.765	50	10	JBGE	
Cn1cc(B(O)O)c(S(=O)(=O)NC[C@@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)n1	2282408963	LWKZKCPWYUSVCW-QGZVFWFLSA-N	493.395	-0.500	50	10	JBGE	
Cn1nc(B(O)O)cc1S(=O)(=O)NC[C@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1	2282698912	GBMKYSFXKINXBK-KRWDZBQOSA-N	493.395	-0.500	50	10	JBGE	
O=C(OCc1ccccc1)N1CCO[C@@H](CNS(=O)(=O)Cc2ccsc2B(O)O)C1	2282865078	PFKWVHBZXMPRCU-INIZCTEOSA-N	454.335	-0.115	50	10	JBGE	
COCCn1cnc2c1c(=O)n(CC(=O)NNC(=O)C1=COCCC1)c(=O)n2Cc1ccccc1	730770746	IASAOHJXNOZNPJ-UHFFFAOYSA-N	482.497	-0.104	50	10	JBGE	
Cc1nn(C)c(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)c1B(O)O	2267032031	FWIVJPYEHWOODK-UHFFFAOYSA-N	469.348	-0.100	50	10	JBGE	
CC(C)(C)OC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1Oc1ncc(Br)cc1B(O)O	2231646743	QEAAKZKJFPQHDX-GHMZBOCLSA-N	451.104	-0.407	50	10	JBGE	
NC(=O)COc1ccc(C=NNC(=O)c2c(CN3CCCC3)nnn2-c2nonc2N)cc1	254845264	SEUOYQDMLFINKO-UHFFFAOYSA-N	454.451	-0.544	50	10	JBGE	
O=C(OCc1ccccc1)N1CCOC[C@H](NS(=O)(=O)Cc2ccsc2B(O)O)C1	2282329201	JLVSYOGWIMGRSR-MRXNPFEDSA-N	454.335	-0.115	50	10	JBGE	
CO[C@@H]1CC(=O)[C@@H]2C[C@@]34SS[C@@]5(C[C@@H]6C(=O)C=C[C@H](O)[C@@H]6N5C3=O)C(=O)N4[C@@H]2[C@@H]1O	888090908	YKOHVJYVUXMVQJ-CNCQATLYSA-N	452.510	-0.930	50	10	JBGE	
CNC(=O)C1=c2sc(=CC(=O)OC)c(=O)n2C(N)=C(C#N)[C@H]1c1ccc(OC)cc1OC	1080323664	DKAJASMJMHCKAI-MRXNPFEDSA-N	456.480	-0.775	50	10	JBGE	
CCn1cc(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)nc1B(O)O	2255719883	NGBANENBLBRINH-UHFFFAOYSA-N	455.321	-0.269	50	10	JBGE	
CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NS(=O)(=O)Cc1ncsc1B(O)O	2255948162	IVYPERZGLKUOMM-UHFFFAOYSA-N	494.401	-0.340	50	10	JBGE	
N#CC(=CNc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)C(=O)N(CCO)CCO	2324963107	RMXCMCFXSLQIEQ-UHFFFAOYSA-N	458.924	-0.007	50	10	JBGE	
Cn1nnc(B(O)O)c1S(=O)(=O)N(CCCNC(=O)OC(C)(C)C)Cc1ccccc1	2247883835	KSCWVQLGSVTUCY-UHFFFAOYSA-N	453.330	-0.399	50	10	JBGE	
Cn1ncc(B(O)O)c1C(=O)NC1CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1	2272033203	IDUDVLJLKJOQDD-UHFFFAOYSA-N	467.332	-0.314	50	10	JBGE	
N#CC(=Cc1c(N2CCC(C(N)=O)CC2)nc2ccccn2c1=O)C(=O)N[C@@H]1CCS(=O)(=O)C1	2297462213	NDTQGCKQCQJXLZ-MRXNPFEDSA-N	484.538	-0.394	50	10	JBGE	
CCN(CC)C(=O)/C(C#N)=C/c1cc(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c([N+](=O)[O-])c1	1082647259	QFIJKZUWSRMQEH-YBUDXPNRSA-N	481.414	-0.653	50	10	JBGE	
C=CCN1C(=O)C(=O)N(CC(=O)NNC(=O)CN2CCN(Cc3ccc(C)cc3)CC2)C1=O	1545424242	SDFDTHWCFAMOKG-UHFFFAOYSA-N	456.503	-0.763	50	10	JBGE	
Cn1nnc(B(O)O)c1C(=O)NC1(CNC(=O)OC(C)(C)C)CCN(Cc2ccccc2)CC1	2282264113	LKTCULGMXWXUDS-UHFFFAOYSA-N	472.355	-0.216	50	10	JBGE	
Cn1nc(B(O)O)c(C(=O)N2CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC2)n1	2281856733	NYTUBOSQYJQBRX-UHFFFAOYSA-N	482.347	-0.575	50	10	JBGE	
O=C(N[C@@H]1COCC[C@H]1NS(=O)(=O)Cc1ccsc1B(O)O)OCc1ccccc1	2282737314	CUBPTKWQCVZBRG-HZPDHXFCSA-N	454.335	-0.069	50	10	JBGE	
COc1cc(C=NNC(=O)c2c(CN3CCOCC3)nnn2-c2nonc2N)ccc1OC(C)=O	254404291	PSFWBJPADGACAO-UHFFFAOYSA-N	485.461	-0.238	50	10	JBGE	
COc1cccc(C=NNC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)c1OC(C)=O	254924620	SUELUFFDTCTHFE-UHFFFAOYSA-N	485.461	-0.238	50	10	JBGE	
CNC(=O)C1=c2sc(=CC(=O)OC)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccc(OC)cc1OC	1080323663	DKAJASMJMHCKAI-INIZCTEOSA-N	456.480	-0.775	50	10	JBGE	
Cn1ncc(B(O)O)c1S(=O)(=O)N(Cc1ccccc1)CC1(O)CN(C(=O)OC(C)(C)C)C1	2267606919	FNJHBNBQNITGOW-UHFFFAOYSA-N	480.352	-0.727	50	10	JBGE	
COC(=O)[C@H](C)N(C(=O)CN1C(=O)CCC1=O)N(C(=O)OC(C)(C)C)C(=O)[C@@H]1CCCN1	100102960	OWSCRYZTKYSSOC-STQMWFEESA-N	454.480	-0.044	50	10	JBGE	
COC(=O)[C@@H](I)CNS(=O)(=O)c1c(Br)nnn1C	234613511	GZTKBDHAJZXLFK-BYPYZUCNSA-N	453.056	-0.168	50	10	JBGE	
COc1ccc(OCC(=O)NN=Cc2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)cc1	254794463	AZXKNIMULLETPX-OCVXTVMPSA-N	462.455	-0.597	50	10	JBGE	
COc1ccc(C=NNC(=O)c2c(CN3CCOCC3)nnn2-c2nonc2N)c(OC)c1	254618031	VMTGSPFAQJWPTE-UHFFFAOYSA-N	457.451	-0.154	50	10	JBGE	
CC(=O)N[C@H](C(=O)NNC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(C)C	1465790492	OKTVVNFTTSADJR-IBGZPJMESA-N	453.565	-0.391	50	10	JBGE	
COc1cc(C=NNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1OC(C)=O	254301732	FAVUAKQZKPPYEO-UHFFFAOYSA-N	458.431	-0.474	50	10	JBGE	
Cn1ncc(B(O)O)c1S(=O)(=O)N[C@H](CNC(=O)OCc1ccccc1)C(F)(F)F	2282074780	XDRRSCNIHDXRJV-GFCCVEGCSA-N	450.204	-0.765	50	10	JBGE	
CC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)NNC(=O)C3=S=CC(C)=C3)cc2)CC1	1530265650	BSKNMFXMPSVDIR-UHFFFAOYSA-N	450.542	-0.032	50	10	JBGE	
Cn1nc(B(O)O)cc1S(=O)(=O)N(OCc1ccccc1)C1CN(C(=O)OC(C)(C)C)C1	2255664606	STSWVKZEVLPTNK-UHFFFAOYSA-N	466.325	-0.158	50	10	JBGE	
CC(=O)c1ccc(S(=O)(=O)NCCC(=O)NNC(=O)[C@H]2CCN2C2CCOCC2)cc1	1558458449	GSJUCLJMTJFAGE-GOSISDBHSA-N	452.533	-0.042	50	10	JBGE	
NNC(=O)CCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12	208061570	DLMSZDYSRRYIJV-RLFYNMQTSA-N	461.585	-0.742	50	10	JBGE	
CC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1Oc1ncc(Br)cc1B(O)O	2231646747	QEAAKZKJFPQHDX-QWRGUYRKSA-N	451.104	-0.407	50	10	JBGE	
CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)NNC(=O)N3CCOCC3)ccc2F)CC1	1631427978	AUYZCBNWDRRPGS-UHFFFAOYSA-N	457.484	-0.635	50	10	JBGE	
CCOC(=O)C1=c2sc(=CC(=O)OC)c(=O)n2C(N)=C(C#N)[C@@]12C(=O)Nc1ccccc12	254399637	WGUGDKWBZZDKLU-OAQYLSRUSA-N	452.448	-0.868	50	10	JBGE	
Cn1cc(B(O)O)c(S(=O)(=O)N(Cc2ccccc2)C2CN(C(=O)OC(C)(C)C)C2)n1	2247947629	YLEFWJSQTFYURI-UHFFFAOYSA-N	450.326	-0.090	50	10	JBGE	
CC(C)(C)OC(=O)N1C[C@H](S(C)(=O)=O)[C@H](Nc2ncc(Br)cc2B(O)O)C1	2240328491	NINCGZCTZGGIBF-NEPJUHHUSA-N	464.147	-0.032	50	10	JBGE	
NS(=O)(=O)c1cc2c(cc1Cl)NC(C(=O)NNC(=O)c1ccncc1)=NS2(=O)=O	1630187	VVGDUPPOWPYSED-UHFFFAOYSA-N	458.865	-0.644	50	10	JBGE	
Cn1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC2)c(B(O)O)n1	2255766068	YGAINGLPMJRTNC-UHFFFAOYSA-N	453.305	-0.055	50	10	JBGE	
COc1cccc(/C=N/NC(=O)c2c(CN3CCOCC3)nnn2-c2nonc2N)c1OC	19925920	HVGSLTHJJAQPEE-UFFVCSGVSA-N	457.451	-0.154	50	10	JBGE	
Cn1nnc(B(O)O)c1S(=O)(=O)N(Cc1ccccc1)C1CN(C(=O)OC(C)(C)C)C1	2247940817	AZFGYLGLQWFFMS-UHFFFAOYSA-N	451.314	-0.695	50	10	JBGE	
CC(=O)N1CCC[C@H](CNC(=O)NNc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)C1	1248383525	BZYREFBQSCDXCP-MRXNPFEDSA-N	453.569	-0.098	50	10	JBGE	
O=C(OCc1ccccc1)N1CCO[C@H](CNS(=O)(=O)Cc2ncsc2B(O)O)C1	2282743886	VFUYWCKDNBDBFE-CQSZACIVSA-N	455.323	-0.720	50	10	JBGE	
COCC(=O)NNC(=O)CSc1nnc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)[nH]1	253577764	XLRMNKFOHYJBTM-PJQLUOCWSA-N	453.397	-0.047	50	10	JBGE	
Cc1nc(B(O)O)c(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)n1C	2337396346	MPPZVXNVOHNLSH-UHFFFAOYSA-N	469.348	-0.100	50	10	JBGE	
Cc1nn(C)c(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)c1B(O)O	2255765808	VCYPQXAELSWPEU-UHFFFAOYSA-N	455.321	-0.444	50	10	JBGE	
CC(C)(C)OC(=O)NCC1(Oc2ncc(Br)cc2B(O)O)CS(=O)(=O)C1	2267899283	YIJVJTUFNHEUAG-UHFFFAOYSA-N	451.104	-0.405	50	10	JBGE	
O=C(OCc1ccccc1)N1CCOC[C@H](NS(=O)(=O)Cc2ncsc2B(O)O)C1	2282416225	SHSWDMVDUMTGJD-CQSZACIVSA-N	455.323	-0.720	50	10	JBGE	
C=CCN1C(=O)C(=O)N(CC(=O)NN(C)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)C1=O	1567306597	UXLIZIVKWWREPZ-UHFFFAOYSA-N	452.468	-0.401	50	10	JBGE	
CC(C)(C)OC(=O)NCCS(=O)(=O)CCOc1ncc(Br)cc1B(O)O	2335769687	SDXYEJQXSWFWIW-UHFFFAOYSA-N	453.120	-0.158	50	10	JBGE	
Cn1cc(B(O)O)c(S(=O)(=O)NCCNC(=O)OCC2c3ccccc3-c3ccccc32)n1	2243433221	JPRFPMPXZIYHLF-UHFFFAOYSA-N	470.316	-0.083	50	10	JBGE	
O=C(N[C@H]1COCC[C@H]1NS(=O)(=O)Cc1ncsc1B(O)O)OCc1ccccc1	2282743287	NKRHMMIDMLMKCB-KGLIPLIRSA-N	455.323	-0.674	50	10	JBGE	
COc1ccc(OCC(=O)NN=Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1	8672086	AZXKNIMULLETPX-MIUGBVLSSA-N	462.455	-0.597	50	10	JBGE	
Cn1cnc(B(O)O)c1C(=O)NC[C@H]1CN(C(=O)OC(C)(C)C)CCN1Cc1ccccc1	2337294508	NURSUYWCYJGZPQ-KRWDZBQOSA-N	457.340	-0.049	50	10	JBGE	
Cc1nc(B(O)O)c(C(=O)NC(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)n1C	2315683098	FTSOYMGBBQATSH-UHFFFAOYSA-N	455.321	-0.444	50	10	JBGE	
CN(C)CCN(/C=C(/C#N)C(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@@H]1CCS(=O)(=O)C1	217005301	KYXUBHPZLXFSCF-OBEJXRGXSA-N	455.562	-0.269	50	10	JBGE	
Cc1c(-c2ccccc2O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)nc2ccccc2c1C(=O)NN	1616047960	LUSHIYUCFQBPJE-QRDGOAKLSA-N	455.467	-0.008	50	10	JBGE	
Cc1c(C(=O)NC2CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C2)c(B(O)O)nn1C	2287639925	WLPIMAOPGVRIFJ-UHFFFAOYSA-N	481.359	-0.005	50	10	JBGE	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)N3CCN(C)CC3)c2)CC1	1296987738	FZCXIIVHAKESCP-UHFFFAOYSA-N	452.537	-0.859	50	10	JBGE	
CC(=O)N1CSC[C@@H]1C(=O)NNC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1	747370672	RMPHLSVBRBXFHL-QGZVFWFLSA-N	470.573	-0.291	50	10	JBGE	
CC(=O)c1ccc(S(=O)(=O)NCCC(=O)NNC(=O)[C@@H]2CCN2C2CCOCC2)cc1	1558458450	GSJUCLJMTJFAGE-SFHVURJKSA-N	452.533	-0.042	50	10	JBGE	
CC(C)(C)OC(=O)NCC(CNC(=O)OC(C)(C)C)NS(=O)(=O)c1cncc(B(O)O)c1	2255770335	SULKUIKWKNJJKA-UHFFFAOYSA-N	474.345	-0.542	50	10	JBGE	
Cn1nc(B(O)O)cc1S(=O)(=O)NCCNC(=O)OCC1c2ccccc2-c2ccccc21	2243393339	QNPOHNZNJCNBFV-UHFFFAOYSA-N	470.316	-0.083	50	10	JBGE	
Cn1nc(B(O)O)cc1S(=O)(=O)NCCN(OCc1ccccc1)C(=O)OC(C)(C)C	2247934930	HYERPHMYDHMRRP-UHFFFAOYSA-N	454.314	-0.253	50	10	JBGE	
O=S1(=O)C[C@H](Cl)[C@H](NC(=S)NCCOC(=S)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)C1	59568734	HVBURJTWTRJZBU-AXTSPUMRSA-N	484.474	-0.850	50	10	JBGE	
CC(=NNC(=O)c1nnn(-c2nonc2N)c1CN1CCN(C)CC1)c1cccc(-n2ncnn2)c1	254682675	LCSUZFUSSJCMML-UHFFFAOYSA-N	492.508	-0.890	50	10	JBGE	
Cn1nnc(B(O)O)c1S(=O)(=O)NCCN(OCc1ccccc1)C(=O)OC(C)(C)C	2247846379	FPGGIGSLOAFFGF-UHFFFAOYSA-N	455.302	-0.858	50	10	JBGE	
CN1C(=O)c2ccc(C(=O)NNC(=O)[C@@H](C#N)C(=O)c3ccc4c(c3)C(=O)N(C)C4=O)cc2C1=O	9694279	XVEVSSIHIMKOFH-INIZCTEOSA-N	473.401	-0.078	50	10	JBGE	
Cn1cc(B(O)O)c(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)n1	2255725420	XFBYNGHZUXRYMH-UHFFFAOYSA-N	455.321	-0.409	50	10	JBGE	
O=C(OCc1ccccc1)N1CCOC[C@@H](NS(=O)(=O)Cc2ccsc2B(O)O)C1	2282329200	JLVSYOGWIMGRSR-INIZCTEOSA-N	454.335	-0.115	50	10	JBGE	
Cn1nc(B(O)O)cc1S(=O)(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C	2267200181	CUURONUOQMEHLJ-UHFFFAOYSA-N	491.376	-0.860	50	10	JBGE	
Cc1c(C(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C)nn(C)c1B(O)O	2266866669	YZTYNHFUSKZGDA-UHFFFAOYSA-N	469.348	-0.100	50	10	JBGE	
N#CCC(=O)NNC(=O)c1ccc(N2C(=O)c3ccc(C(=O)NNC(=O)CC#N)cc3C2=O)cc1	105603902	DTZXPQBMQBBKHZ-UHFFFAOYSA-N	473.405	-0.163	50	10	JBGE	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1Br	725428781	WGULSNDDNBXHEO-QYYRPYCUSA-N	490.100	-0.343	50	10	JBGE	
O=S1(=O)C[C@@H](Cl)[C@H](NC(=S)OCCNC(=S)N[C@@H]2CS(=O)(=O)C[C@@H]2Cl)C1	256036494	HVBURJTWTRJZBU-SGIHWFKDSA-N	484.474	-0.850	50	10	JBGE	
Cc1nn(C)c(B(O)O)c1C(=O)NC1CN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)C1	2287642668	GWMGTGYOPABSPF-UHFFFAOYSA-N	481.359	-0.005	50	10	JBGE	
Nc1nonc1-n1nnc(CN2CCOCC2)c1C(=O)NN=Cc1cc([N+](=O)[O-])ccc1O	254381526	OVCOKEARNIPNQW-UHFFFAOYSA-N	458.395	-0.558	50	10	JBGE	
CC(C)(C)OC(=O)N1CC(O)(CN(Cc2ccccc2)S(=O)(=O)c2cncc(B(O)O)c2)C1	2267616394	SGLFJKQVJFUKCY-UHFFFAOYSA-N	477.348	-0.066	50	10	JBGE	
CC(C)(C)OC(=O)N1C[C@H](Nc2ncc(Br)cc2B(O)O)[C@@H](S(C)(=O)=O)C1	2240328493	NINCGZCTZGGIBF-RYUDHWBXSA-N	464.147	-0.032	50	10	JBGE	
Cn1cnnc1SCc1c(C(=O)NN=Cc2ccccc2OCC(=O)O)nnn1-c1nonc1N	254478738	BLEPKZRPURYOBV-UHFFFAOYSA-N	499.473	-0.119	50	10	JBGE	
Cn1cc(B(O)O)c(S(=O)(=O)NCC2(N(Cc3ccccc3)Cc3ccccc3)COC2)n1	2267390612	GWXLBZUGSBQJIJ-UHFFFAOYSA-N	470.360	-0.150	50	10	JBGE	
CCOC(=O)COc1ccc(/C=N/NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc1OC	27527419	BTHFPZYHGZZRLG-NUGSKGIGSA-N	472.458	-0.466	50	10	JBGE	
O=C1c2ccccc2C(=O)N1CCS(=O)(=O)N[C@H]1CS(=O)(=O)C[C@H]1Br	1974979655	PIOOJWPQOPIEOC-NEPJUHHUSA-N	451.320	-0.238	50	10	JBGE	
Cn1cc(C(=O)NC[C@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2ccccc2)nc1B(O)O	2267330642	OQOCTZLQPNEHHJ-KRWDZBQOSA-N	457.340	-0.049	50	10	JBGE	
CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)C(=O)c1ncncc1B(O)O	2255506028	OAHHBHMROXIHQP-UHFFFAOYSA-N	453.305	-0.352	50	10	JBGE	
Cn1nc(B(O)O)c(C(=O)N2CCN(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)CC2)n1	2255792592	KMEPFNDCTLWAJX-UHFFFAOYSA-N	454.293	-0.660	50	10	JBGE	
Cn1ncc(B(O)O)c1S(=O)(=O)N(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C	2267215050	YVYRHMSIGJWTBO-UHFFFAOYSA-N	491.376	-0.860	50	10	JBGE	
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=C/C(=N/NC(N)=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)/C(CO)=N/NC(N)=O	77319421	KQUCVLPUPNLXLD-VUYMPYJBSA-N	490.561	-0.561	50	10	JBGE	in-vitro