smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCSC(SCC)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	4336383	BTOYCPDACQXQRS-KDXUFGMBSA-N	286.415	-0.745	0	30	CBAC	
CC(=O)O[C@H]1[C@H]([C@@H](O)CO)O[C@@H]2OC(C)(C)O[C@H]12	16321652	MWHWTXULRQTAPZ-RXKWGBCNSA-N	262.258	-0.852	0	30	CBAC	in-vitro
CC1(S(=O)(=O)NC(=O)[C@]2(N)C[C@H]2C(F)F)CC1	215124859	UHBJPNXGJDBGEK-CDUCUWFYSA-N	268.285	-0.033	0	30	CBAC	
CNc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C	14962283	SUURDKULGPGHGO-DJLDLDEBSA-N	255.274	-0.766	0	30	CBAC	
CC(NCCC(=O)O)(P(=O)(O)O)P(=O)(O)O	38604997	VPRHJIQBWBXGNE-UHFFFAOYSA-N	277.106	-0.920	0	30	CBAC	
OC[C@@H]1O[C@H](O)[C@H](O)[C@@H](OCc2ccccc2)[C@@H]1O	22050941	FYEFQDXXKFUMOJ-QWQWKMKNSA-N	270.281	-0.997	0	30	CBAC	in-vitro
CC(C)NC[C@H](O)COc1cccc2c1=NC(=O)N=2	31501851	ASIYUAIZUWWHJU-VIFPVBQESA-N	263.297	-0.203	0	30	CBAC	
Nc1nc2c(ccn2[C@H]2CC[C@@H](CO)O2)c(=O)[nH]1	34290284	IRKZBFORRGBSAO-POYBYMJQSA-N	250.258	-0.023	0	30	CBAC	in-vitro
CS(=O)(=O)c1cc(N)c(S(C)(=O)=O)cc1N	953079077	PBKAXANOUZYEDU-UHFFFAOYSA-N	264.328	-0.342	0	30	CBAC	in-vitro
CC[C@@H](CO)Nc1nc2c([nH]1)c(=O)n(C)c(=O)n2C	135626	ZHCKJNQISYBSNK-LURJTMIESA-N	267.289	-0.857	0	30	CBAC	
CCOC(=O)CCn1c(=O)c2c(ncn2C)n(C)c1=O	13745123	VWQAEIOJOMGRIT-UHFFFAOYSA-N	280.284	-0.613	0	30	CBAC	
CSCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O	2516118	ADHNYKZHPOEULM-BQBZGAKWSA-N	278.330	-0.499	0	30	CBAC	endogenous,in-man
C[N+](C)(C)C[C@@H](O)[C@@H](C(=O)O)C(=O)CBr	96331834	YSPIABATQZJZOH-SFYZADRCSA-O	283.142	-0.282	0	30	CBAC	
CC(=O)O[C@H]1[C@H]([C@H](O)CO)O[C@@H]2OC(C)(C)O[C@H]12	88343	MWHWTXULRQTAPZ-SOYHJAILSA-N	262.258	-0.852	0	30	CBAC	in-vitro
C[n+]1ccn(C(=O)N2CCN(c3ncccn3)CC2)c1	32628672	QZPZCDVBZGESFJ-UHFFFAOYSA-N	273.320	-0.107	0	30	CBAC	
O=S(=O)(c1ccccc1)N1CC(N2CCNCC2)C1	90309014	HADAKIMYLCIVRM-UHFFFAOYSA-N	281.381	-0.035	0	30	CBAC	
Cc1nc(S(C)(=O)=O)cc(S(C)(=O)=O)n1	196656599	NPHJCHBJGRLPII-UHFFFAOYSA-N	250.301	-0.408	0	30	CBAC	
CC1(C)C[C@H](C(=O)N[C@H](CO)[C@H](O)CO)C(C)(C)N1[O]	212660509	ASRZSSHOWIMBPK-OPRDCNLKSA-N	289.352	-0.959	0	30	CBAC	
Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	5781539	MVLBSNPILSLTFZ-UJPOAAIJSA-N	270.281	-0.826	0	30	CBAC	
CCOC(=O)c1ncnc2c1N[C@](C)(O)[C@@](C)(O)N2	32199206	ILOJRUMXJIASJS-GHMZBOCLSA-N	268.273	-0.092	0	30	CBAC	
CC(=O)N[C@@H]1C=C[C@@](O)(C(=O)O)[C@H]2OC(C)(C)O[C@H]21	116596532	SKFKPJIGXCZYLD-ARHDFHRDSA-N	271.269	-0.603	0	30	CBAC	
O=C(O)COCC(=O)N1CCN(c2ncccn2)CC1	157786	VBWJRZSBJYPMAV-UHFFFAOYSA-N	280.284	-0.774	0	30	CBAC	
C[N+](C)(C)C[C@H](O)[C@H](C(=O)O)C(=O)CBr	96331831	YSPIABATQZJZOH-JGVFFNPUSA-O	283.142	-0.282	0	30	CBAC	
O=C(O)[C@H]1CSCN1S(=O)(=O)C[C@@H]1CCOC1	547914997	REQNRTIASWJVCI-HTQZYQBOSA-N	281.355	-0.188	0	30	CBAC	
O=c1[nH]c(=O)n(COCCO)cc1C(F)(F)F	21994401	OWCMCWCMGDILNA-UHFFFAOYSA-N	254.164	-0.478	0	30	CBAC	
OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](OCc2ccccc2)[C@@H]1O	38599968	FYEFQDXXKFUMOJ-BNDIWNMDSA-N	270.281	-0.997	0	30	CBAC	in-vitro
CC(=O)N1C=CN(C(C)=O)c2c1c(=O)n(C)c(=O)n2C	45819999	ORNNYPIHNLOZAR-UHFFFAOYSA-N	278.268	-0.725	0	30	CBAC	
CC(=O)OC[C@@H]1OC(=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	91362200	JIILXWRHIYAEQM-GUBZILKMSA-N	274.225	-0.662	0	30	CBAC	
O=C(CCCCC(=O)P(=O)(O)O)P(=O)(O)O	1543177	KNDMIUZIFQENCC-UHFFFAOYSA-N	274.102	-0.045	0	30	CBAC	
OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O	44167621	GKHCBYYBLTXYEV-KSSYENDESA-N	270.281	-0.997	0	30	CBAC	
O=C1CSCC(=O)OCCOCCOCCO1	5573131	UBGQFLGGAPXVSM-UHFFFAOYSA-N	264.299	-0.147	0	30	CBAC	
COC(CN1C(=O)C(=CN(C)C)NC1=S)OC	6176741	GJEPALKJFUDSAJ-UHFFFAOYSA-N	259.331	-0.275	0	30	CBAC	
COC(=O)[C@@H](CO)NS(=O)(=O)c1ccc(C)cc1	134743	FJVZKRVLOIKGCZ-SNVBAGLBSA-N	273.310	-0.193	0	30	CBAC	biogenic
O=C1c2ccccc2C(=O)N1Cc1c[nH]c(=O)[nH]c1=O	238790523	KMNAEJWUJZSGOG-UHFFFAOYSA-N	271.232	-0.141	0	30	CBAC	
Cn1c(N)c(NC(=O)c2ccsc2)c(=O)n(C)c1=O	39125287	MKCRZEFDCUAGQX-UHFFFAOYSA-N	280.309	-0.020	0	30	CBAC	
Cn1c2c(c(=O)n(C)c1=O)CN(CCCCCCO)CN2	4381413	UCOGPLNDQOCJBZ-UHFFFAOYSA-N	296.371	-0.178	0	30	CBAC	
O=c1[nH]c(=O)c2ncn([C@H]3CC[C@@H](CO)O3)c2[nH]1	6585332	PDCOZUSCDLLKIV-NTSWFWBYSA-N	252.230	-0.917	0	30	CBAC	
CC(=O)N[C@@H]1C=C[C@@](O)(C(=O)O)[C@@H]2OC(C)(C)O[C@H]12	2265352149	SKFKPJIGXCZYLD-HNBLOZHYSA-N	271.269	-0.603	0	30	CBAC	
OC[C@@H]1O[C@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	22050930	GKHCBYYBLTXYEV-OFTGVCEQSA-N	270.281	-0.997	0	30	CBAC	in-vitro
COC(=O)C=CCC1C(=O)N(C)C(=O)N(C)C1=O	2265278775	CVKUQFXFJVJUSO-UHFFFAOYSA-N	254.242	-0.228	0	30	CBAC	
CCCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	3775013	MBERTAKFBYOAHR-IVZWLZJFSA-N	270.285	-0.870	0	30	CBAC	in-vivo
CS(=O)(=O)[C@@H]1NN=C(c2ccccc2)N1CC(=O)O	38580915	WBVFNELXNSESCK-LLVKDONJSA-N	283.309	-0.334	0	30	CBAC	
CC(=O)O[C@@H]1[C@H]2OC[C@@H](O2)[C@H](OC(C)=O)[C@@H]1OC(C)=O	106050456	BAKQMOSGYGQJOJ-DGORSVRFSA-N	288.252	-0.463	0	30	CBAC	
O=C(O)[C@@H](O)[C@H](O)C(=O)Nc1ccccc1[N+](=O)[O-]	39193522	HTOIMXXCKYQKQM-YUMQZZPRSA-N	270.197	-0.660	0	30	CBAC	
CC(C)C[C@H](N)C(=O)N[C@H](CCC(=O)O)C(=O)O	33807479	NFNVDJGXRFEYTK-JGVFFNPUSA-N	260.290	-0.206	0	30	CBAC	endogenous,in-man
O[C@H]1[C@H](O)CO[C@H](n2cnc3c(=S)nc[nH]c32)[C@@H]1O	1699715	BPIINOQXEGAJIX-SQQSDITASA-N	284.297	-0.900	0	30	CBAC	
OC[C@@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@@H](O)[C@@H](O)[C@@H]1O	1319975	XVARCVCWNFACQC-ZUWCUPBKSA-N	295.291	-0.653	0	30	CBAC	
C[C@@H](O)[C@@H](O)OC(=O)[C@@H](N)Cc1cccc(O)c1	31372910	ICXBKMXYDWPSIY-GGVZMXCHSA-N	255.270	-0.496	0	30	CBAC	
COC(=O)C[C@@H](C(=O)OC)N1CCC=CS1(=O)=O	299754787	RBMHXYOZKJUBKF-QMMMGPOBSA-N	277.298	-0.360	0	30	CBAC	
COC(=O)C(=CN=c1[nH]ncs1)n1cncn1	2265269963	FPIQNMVAPLXANJ-UHFFFAOYSA-N	252.259	-0.365	0	30	CBAC	
CCOC(=O)Cn1c(=O)c(C(N)=S)cn(C(C)C)c1=O	169676	YMQOPGFYMDZZEG-UHFFFAOYSA-N	299.352	-0.212	0	30	CBAC	
CNC(=O)N(C)c1nnc(S(=O)(=O)N(C)C)s1	34114752	GNBUJYFDFVOVBM-UHFFFAOYSA-N	279.347	-0.436	0	30	CBAC	
Cn1c(=C[N+](=O)[O-])sc(=Cc2ccccc2O)c1=O	254413997	GIAWRUKNFDVGCC-UHFFFAOYSA-N	278.289	-0.004	0	30	CBAC	
CC(=O)OCC1=C(C(=O)O)S[C@@H]2[C@H](N)C(=O)N2C1	72099222	UUKRDQCORZUZAE-HZGVNTEJSA-N	272.282	-0.869	0	30	CBAC	
O=C(O)CSCCN(CC(=O)O)CC(=O)O	2386897	FNNVUCHWZUCAKE-UHFFFAOYSA-N	251.260	-0.725	0	30	CBAC	
CC(=O)OCC1=C(C(=O)O)S[C@@H]2[C@@H](N)C(=O)N2C1	72099223	UUKRDQCORZUZAE-IMTBSYHQSA-N	272.282	-0.869	0	30	CBAC	
COCCCNC(=S)NNC(=S)NCCCOC	13656683	IZJORFUDFWSICZ-UHFFFAOYSA-N	294.446	-0.097	0	30	CBAC	
Cn1nnc(NS(=O)(=O)c2ccc(C(N)=S)cc2)n1	127363757	PYFZMYIMTBJERY-UHFFFAOYSA-N	298.353	-0.355	0	30	CBAC	
O=C(Oc1ccccc1)N1C(=O)[C@@H](O)[C@@H](O)C1=O	2265356082	NKLFGAWGUWTWGW-OCAPTIKFSA-N	251.194	-0.724	0	30	CBAC	
COCCNS(=O)(=O)c1ccc(C(=O)OC)n1C	4324600	RKXSMFVXQBUTNX-UHFFFAOYSA-N	276.314	-0.264	0	30	CBAC	
C[C@H](O)[C@@H](O)OC(=O)[C@@H](N)Cc1cccc(O)c1	31372913	ICXBKMXYDWPSIY-SWPVVBRQSA-N	255.270	-0.496	0	30	CBAC	
CC(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	19477555	WGJQTNLYFRNZHU-NSHDSACASA-N	280.280	-0.360	0	30	CBAC	
CCOC(=O)c1ncnc2c1N[C@@](C)(O)[C@](C)(O)N2	32199208	ILOJRUMXJIASJS-QWRGUYRKSA-N	268.273	-0.092	0	30	CBAC	
O=C(O)/C=C/C(=O)NCCNC(=O)Cc1ccc(O)cc1	4299615	NFWQGBLJZREYND-AATRIKPKSA-N	292.291	-0.192	0	30	CBAC	
CC(C)(O)c1ncc(B(O)OC(C)(C)C(C)(C)O)cn1	605705748	ZDHWHYLESWMCFA-UHFFFAOYSA-N	282.149	-0.042	0	30	CBAC	
C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O	35804315	OLVCTPPSXNRGKV-GUBZILKMSA-N	283.328	-0.600	0	30	CBAC	
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O	2384771	QYLJIYOGHRGUIH-CIUDSAMLSA-N	287.364	-0.808	0	30	CBAC	endogenous,in-vitro
CNc1ncnc2c1ncn2[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O	34401625	ZVMLWXSKLBTAAU-IOSLPCCCSA-N	299.718	-0.274	0	30	CBAC	
COC(=O)c1sccc1NC(=O)C[C@H]1NCCNC1=O	59896431	QBCHHMCZILQLBO-MRVPVSSYSA-N	297.336	-0.049	0	30	CBAC	
CN(C)CCN(C)CCN(C)CCN(C)CCN(C)C	22861506	SZYLDXKMZNIHDQ-UHFFFAOYSA-N	287.496	-0.095	0	30	CBAC	
O=c1nc(Nc2cccc(S(=O)(=O)O)c2)[nH]c(=O)[nH]1	38611923	ACXRZYNFSCEUAJ-UHFFFAOYSA-N	284.253	-0.552	0	30	CBAC	
CCOC(=O)N1CCN(c2cc(=O)n(C)c(=O)n2C)CC1	119592	HLSZVOFXAFZRNN-UHFFFAOYSA-N	296.327	-0.638	0	30	CBAC	
Cc1ccc(N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	31539768	SCLFETMCMRCGEO-LBELIVKGSA-N	269.297	-0.793	0	30	CBAC	
COC(=O)N[C@@H]1C(Br)=C[C@@H](O)[C@@H](O)[C@H]1O	2265351898	MMRJNFACFIGQQV-GBNDHIKLSA-N	282.090	-0.914	0	30	CBAC	
Cn1c(=O)c2c(nc(SCCCN)n2C)n(C)c1=O	2002482	NYTLVBXAVSJPEB-UHFFFAOYSA-N	283.357	-0.588	0	30	CBAC	
OCCN1CCN=C1CCCCC1=NCCN1CCO	33986116	ZJPJIQGEOFIFSA-UHFFFAOYSA-N	282.388	-0.040	0	30	CBAC	
COC(=O)CN(C(C)=O)S(=O)(=O)c1ccc(N)cc1	33884895	PPDHIFUOEGNDST-UHFFFAOYSA-N	286.309	-0.021	0	30	CBAC	
O=CO[C@@H]1C(=O)[C@@H](N=O)C(=O)[C@H](Oc2ccccc2)C1=O	604971595	SEWNAVKJLGPMNW-WQHBLYJGSA-N	291.215	-0.169	0	30	CBAC	
N=C(N)N(C(=N)N)c1ccc(OC[C@H](O)CO)cc1	33883595	XCRSSTRXHVFICA-MRVPVSSYSA-N	267.289	-0.988	0	30	CBAC	
CC1(C)O[C@H]2O[C@H](C(=O)N3CCOCC3)[C@H](O)[C@H]2O1	1565504607	ZHDDJWFZDNKWIC-WYOJIJJFSA-N	273.285	-0.918	0	30	CBAC	
OC1COCCOCCOCCOCCOC1	44710300	CTIDLNQUMVCIPN-UHFFFAOYSA-N	250.291	-0.556	0	30	CBAC	
C/C=C/c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	5132913	SMBMLBOPIUXCIM-YJCWOPNRSA-N	268.269	-0.790	0	30	CBAC	
O=C(O)CSCC(=O)N1CCN(c2ncccn2)CC1	157239	JBMPOJDPMUJIGY-UHFFFAOYSA-N	296.352	-0.057	0	30	CBAC	
CNCCN(C)S(=O)(=O)c1c[nH]c(C(=O)O)c1	70303606	XTIQRAATXDWLIP-UHFFFAOYSA-N	261.303	-0.447	0	30	CBAC	
CCS(=O)(=O)C(S(=O)(=O)CC)S(=O)(=O)CC	1757901	ZMZMWZJOEIWLQL-UHFFFAOYSA-N	292.400	-0.426	0	30	CBAC	
O=C1CC[C@H]2C(=O)N(CN3CCOCC3)C(=O)[C@H]2C1	100291055	ARYAYFQCYPXDHW-MNOVXSKESA-N	266.297	-0.370	0	30	CBAC	
COC(=O)[C@@H]1NCCC[C@@H]1NC(=O)C(F)(F)F	584883139	CLQCWVYXKAJBLK-NTSWFWBYSA-N	254.208	-0.042	0	30	CBAC	
Cc1nc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cn1C	4302168	GLKNVOBMBAXNLP-MRVPVSSYSA-N	293.370	-0.806	0	30	CBAC	
NS(=O)(=O)c1ccc(-c2nnn[nH]2)cc1[N+](=O)[O-]	95152847	PZARUYJXDSAGSU-UHFFFAOYSA-N	270.230	-0.578	0	30	CBAC	
OC[C@@H]1O[C@H](OCc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O	2572064	GKHCBYYBLTXYEV-QWQWKMKNSA-N	270.281	-0.997	0	30	CBAC	
O=C(O)c1cnc(N2CCS(=O)(=O)CC2)nc1	126419188	CVRKYJQCPUVGJD-UHFFFAOYSA-N	257.271	-0.590	0	30	CBAC	
O[C@H]([C@H](O)C(F)(F)F)[C@@H](O)[C@@H](O)C(F)(F)F	2265384498	LWVJSRLOHYRLBP-GNSDDBTRSA-N	258.114	-0.445	0	30	CBAC	
CN(C)c1nc(CN(C)[C@@H]2CCNC2)cc(=O)[nH]1	98209916	SAAFWZMOXSWCDT-SNVBAGLBSA-N	251.334	-0.370	0	30	CBAC	
Cc1nc(N2CCOCC2)nc(N2CCOCC2)n1	2013085	QPJGOZXYYJDTID-UHFFFAOYSA-N	265.317	-0.147	0	30	CBAC	
Cc1cn(CCCn2cc(C)c(=O)[nH]c2=O)c(=O)[nH]c1=O	5783249	BMRBWWWZFYXCDX-UHFFFAOYSA-N	292.295	-0.906	0	30	CBAC	
CCOC(=O)c1c(Cl)nn(C)c1S(N)(=O)=O	21989002	VPTSMJHJEDWLSP-UHFFFAOYSA-N	267.694	-0.102	0	30	CBAC	
CCCCOCC(=O)N[C@@H](CCC(N)=O)C(=O)O	96327013	VSCFPEYDTLFPFX-QMMMGPOBSA-N	260.290	-0.362	0	30	CBAC	
CC(=O)c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1	604934880	JSNYJJOSELOLNX-FVCCEPFGSA-N	267.281	-0.260	0	30	CBAC	
NC(=O)C1CCN(C(=O)c2nccnc2C(=O)O)CC1	1029092	ZRDXIBHPHNVQPN-UHFFFAOYSA-N	278.268	-0.488	0	30	CBAC	
N=C(N)N(C(=N)N)c1ccc(OC[C@@H](O)CO)cc1	138268461	XCRSSTRXHVFICA-QMMMGPOBSA-N	267.289	-0.988	0	30	CBAC	
O=C(O)[C@@H]1CCC(=O)N1CN1C(=O)CC[C@@H]1C(=O)O	5188174	XAYYGTJLXVXLMB-KNVOCYPGSA-N	270.241	-0.905	0	30	CBAC	
OC[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@@H](O)[C@H](O)[C@@H]1O	22061421	XVARCVCWNFACQC-XGFWRYKXSA-N	295.291	-0.653	0	30	CBAC	
O=C1NC(=O)[C@H](N2C(=O)c3ccccc3C2=O)C[C@H]1O	22061252	HHTOWVWIVBSOKC-RKDXNWHRSA-N	274.232	-0.941	0	30	CBAC	endogenous,world
CN(C)c1nc(CN(C)[C@H]2CCNC2)cc(=O)[nH]1	98209917	SAAFWZMOXSWCDT-JTQLQIEISA-N	251.334	-0.370	0	30	CBAC	
COC(=O)C[C@@H](C(=O)OC)N1CC=CS1(=O)=O	299754795	SAXLQINIGHPVEL-ZETCQYMHSA-N	263.271	-0.750	0	30	CBAC	
CO[C@]1(COC(C)=O)OC[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5166174	RXYNMOMIMSXMKK-GRYCIOLGSA-N	290.268	-0.214	0	30	CBAC	
Cn1nnc(NS(=O)(=O)c2cccc(C(N)=S)c2)n1	127365740	NMCJIKNKBUNQBU-UHFFFAOYSA-N	298.353	-0.355	0	30	CBAC	
O=C(Oc1ccccc1)N1C(=O)[C@H](O)[C@@H](O)C1=O	2265356081	NKLFGAWGUWTWGW-HTQZYQBOSA-N	251.194	-0.724	0	30	CBAC	
NC1=NC(=O)[C@H]2N=C(I)N=C2N1	31938812	BMZKHQGSDZCPHE-SFOWXEAESA-N	277.025	-0.997	0	30	CBAC	
NCCNCCNCCCCCP(=O)(O)O	38604994	XYMWAZSZQZFYGN-UHFFFAOYSA-N	253.283	-0.528	0	30	CBAC	
O=c1[nH]c2nccn2c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	5117655	DUHWHZGZQYBCAZ-XLPZGREQSA-N	291.267	-0.987	0	30	CBAC	in-vitro
COc1cccc(CN[C@@H]2CS(=O)(=O)C[C@@H]2O)c1	4390101	OPOUTQSEQUUECS-NEPJUHHUSA-N	271.338	-0.057	0	30	CBAC	
COc1ccccc1NC(=O)[C@H](O)[C@H](O)C(=O)O	33967069	QHYRRCJBXXMTAX-BDAKNGLRSA-N	255.226	-0.560	0	30	CBAC	
CCC(CO)(CO)COC[C@@](CC)(CO)COCO	33638535	PEEHVRSXZAMXJF-CYBMUJFWSA-N	280.361	-0.261	0	30	CBAC	
O[C@@H]([C@@H](O)[C@@H](O)C(F)(F)F)[C@@H](O)C(F)(F)F	2265384497	LWVJSRLOHYRLBP-GJPGBQJBSA-N	258.114	-0.445	0	30	CBAC	
O=C(O)[C@H]1CCC(=O)N1CN1C(=O)CC[C@@H]1C(=O)O	5188184	XAYYGTJLXVXLMB-RNFRBKRXSA-N	270.241	-0.905	0	30	CBAC	
O=C(O)CCCC(=O)NCCOCCOCCO	725239340	MSZXOQQGAGOGIB-UHFFFAOYSA-N	263.290	-0.617	0	30	CBAC	
COc1nc(=N)[nH]cc1B(O)OC(C)(C)C(C)(C)O	2265362173	XEDWGYPXJVTGET-UHFFFAOYSA-N	269.110	-0.849	0	30	CBAC	
CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(F)c(=S)nc1O	43771788	ULOHFWAMMYYSMU-JXOAFFINSA-N	292.288	-0.277	0	30	CBAC	
CCCn1c(N)c(NC(C)=O)c(=O)n(CC)c1=O	1696317	RJXRROQSAZDWJI-UHFFFAOYSA-N	254.290	-0.020	0	30	CBAC	
NC(=O)CNS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1	13249206	DDEYCUYWPOWSHR-UHFFFAOYSA-N	292.700	-0.198	0	30	CBAC	
Cn1c(=O)c2c(nc(SCCN)n2C)n(C)c1=O	2033919	FUOYEJAXPJNZTJ-UHFFFAOYSA-N	269.330	-0.979	0	30	CBAC	
O=C1NC(=O)[C@](C2=C[C@@H](O)[C@H](O)C=C2)(c2ccccc2)N1	6116533	FEEKFEKCXIDMIS-LALPHHSUSA-N	286.287	-0.061	0	30	CBAC	endogenous,world
CS(=O)(=O)[C@H]1NN=C(c2ccccc2)N1CC(=O)O	38580916	WBVFNELXNSESCK-NSHDSACASA-N	283.309	-0.334	0	30	CBAC	
C[C@@H](O)[C@H](O)OC(=O)[C@@H](N)Cc1cccc(O)c1	31372915	ICXBKMXYDWPSIY-PPKCKEKNSA-N	255.270	-0.496	0	30	CBAC	
O=C1[C@H](CCO)CCN1CN1CC[C@@H](CCO)C1=O	38636499	OLOQISZYVGCIPI-QWRGUYRKSA-N	270.329	-0.594	0	30	CBAC	
COC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(=O)OC	22058019	JQDATOSTIXPOHJ-RNFRBKRXSA-N	277.273	-0.413	0	30	CBAC	in-vitro
O=CO[C@@H]1C(=O)[C@@H](N=O)C(=O)[C@@H](Oc2ccccc2)C1=O	604971590	SEWNAVKJLGPMNW-BZHVJNSISA-N	291.215	-0.169	0	30	CBAC	
Cc1c(N)cc(S(=O)(=O)O)cc1NC(=O)C(=O)O	141879429	ZJFQWXJCALCGRN-UHFFFAOYSA-N	274.254	-0.153	0	30	CBAC	
C[N+](C)(C)C[C@H](O)[C@@H](C(=O)O)C(=O)CBr	96331833	YSPIABATQZJZOH-YUMQZZPRSA-O	283.142	-0.282	0	30	CBAC	
Nc1cc(S(=O)(=O)O)c(O)c(S(=O)(=O)O)c1	147206040	NXMFAZYHTANJOJ-UHFFFAOYSA-N	269.256	-0.532	0	30	CBAC	
CC(=O)OCCCNc1nc2c([nH]1)c(=O)n(C)c(=O)n2C	3129397	GFEDPOLEYUILDL-UHFFFAOYSA-N	295.299	-0.675	0	30	CBAC	
Cn1c2c(c(=O)n(C)c1=O)CN(Cc1ccccn1)CN2	63156462	DWIKPKFHIUBREY-UHFFFAOYSA-N	287.323	-0.136	0	30	CBAC	
OCCN1CCN(Cn2nnc3ccccc32)CC1	20458383	IBNZHCRGPAMIOJ-UHFFFAOYSA-N	261.329	-0.001	0	30	CBAC	
CCOC(=O)NC(=O)c1cn([C@@H](CC)CO)c(=O)[nH]c1=O	481104	BQBULHXGWYTPGS-ZETCQYMHSA-N	299.283	-0.634	0	30	CBAC	
CC1(C)O[C@@H]2[C@H](O)[C@@H](O)[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1	2265352293	ZQZGHZYIHMUHSI-ZXEGLVKPSA-N	260.286	-0.238	0	30	CBAC	
CNS(=O)(=O)c1cccc(S(N)(=O)=O)c1	36924007	PHSISHRGIRMJQN-UHFFFAOYSA-N	250.301	-0.758	0	30	CBAC	
CC(C)(C)OC(=O)N1CCO[C@H](CS(N)(=O)=O)C1	866394398	XLJRPLOHASPHJI-QMMMGPOBSA-N	280.346	-0.089	0	30	CBAC	
Cn1c(N)c(NC(=O)Cc2ccccc2)c(=O)n(C)c1=O	1683515	AXHVLUCANIXEMO-UHFFFAOYSA-N	288.307	-0.153	0	30	CBAC	
CC(=O)N[C@@H]1C=C[C@@](O)(C(=O)O)[C@H]2OC(C)(C)O[C@@H]21	203588515	SKFKPJIGXCZYLD-XBWDGYHZSA-N	271.269	-0.603	0	30	CBAC	
CO[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	13536727	YBESHGJFPWHRBW-WRWGMCAJSA-N	290.268	-0.216	0	30	CBAC	
CC(C)NC[C@@H](O)COc1cccc2c1=NC(=O)N=2	5760538	ASIYUAIZUWWHJU-SECBINFHSA-N	263.297	-0.203	0	30	CBAC	
Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F	725326958	KOTYZNDUFWPNCY-BRDIYROLSA-N	286.238	-0.101	0	30	CBAC	
CC(=O)OC[C@@H]1OC(=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	100289037	JIILXWRHIYAEQM-IVZWLZJFSA-N	274.225	-0.662	0	30	CBAC	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1ccco1	13604668	IWTGFYBALHWJGB-JMJZKYOTSA-N	294.263	-0.563	0	30	CBAC	in-vitro
COC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CN	205809622	AEOOZNHTRCEWBN-SNVBAGLBSA-N	252.270	-0.449	0	30	CBAC	
NNc1ccc(S(=O)(=O)N2CCOCC2)cn1	20282909	SPTNFSBSDOSUTR-UHFFFAOYSA-N	258.303	-0.612	0	30	CBAC	
O=C(Cn1ccc(=O)[nH]c1=O)NCC(F)(F)F	48429881	TUVTVKZTKSNOKA-UHFFFAOYSA-N	251.164	-0.785	0	30	CBAC	
COC(=O)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C(=O)OC	22058015	JQDATOSTIXPOHJ-RQJHMYQMSA-N	277.273	-0.413	0	30	CBAC	in-vitro
OC[C@@H]1O[C@H](OCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O	14859230	GKHCBYYBLTXYEV-PPCPHDFISA-N	270.281	-0.997	0	30	CBAC	in-vitro
O=C1CC[C@@H](N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)C(=O)N1	101751021	URPJPYAYMWPUPR-DKBIXQPYSA-N	276.292	-0.177	0	30	CBAC	in-man
CC[C@H](N[C@@H]1CN(C(C)=O)O1)[C@@H](C)S(=O)(=O)O	223768419	ZBTHSLZEKOYKNL-YEPSODPASA-N	266.319	-0.249	0	30	CBAC	
CCOC(=O)[C@]1(O)C=C[C@@H](NC(C)=O)[C@@H]2OC(C)(C)O[C@@H]21	141231874	HDMNFQUAAIVOJM-ZHPDPMBESA-N	299.323	-0.125	0	30	CBAC	
NCC(=O)N[C@@H]1CCC[C@]2(CC=CCOC2)[C@H]1O	226077652	AMSVWWQHPMSLOP-WXHSDQCUSA-N	254.330	-0.062	0	30	CBAC	
CC(C)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	3795960	PHUUXVYXSRZACJ-IVZWLZJFSA-N	270.285	-0.699	0	30	CBAC	in-man
COC(=O)CN(CC(=O)OC)CC(=O)OC(C)(C)C	61876025	QPFFIZIYWKGGJS-UHFFFAOYSA-N	275.301	-0.024	0	30	CBAC	
O=C(O)[C@H](CCO)NS(=O)(=O)c1ccccc1	40699900	CHTCFTNTMCJDAT-VIFPVBQESA-N	259.283	-0.200	0	30	CBAC	
CCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5820343	JVAZJLFFSJARQM-ZIQFBCGOSA-N	264.318	-0.617	0	30	CBAC	
O=C(O)Cn1cc(I)nn1	84654433	LYEAOPYLXGHDLZ-UHFFFAOYSA-N	252.999	-0.033	0	30	CBAC	
O=C1NC(=O)[C@H](O)C[C@@H]1N1C(=O)c2ccccc2C1=O	22061258	HHTOWVWIVBSOKC-DTWKUNHWSA-N	274.232	-0.941	0	30	CBAC	endogenous,world
O=C(NCc1cccnc1)C(=O)N[C@@H]1CCCCNC1=O	4306726	CRRGKIISXWJPNP-LLVKDONJSA-N	290.323	-0.517	0	30	CBAC	
CC(=O)N[C@@H]1C=C[C@@](O)(C(=O)O)[C@@H]2OC(C)(C)O[C@@H]12	116597912	SKFKPJIGXCZYLD-SREGZZRCSA-N	271.269	-0.603	0	30	CBAC	
COc1cncc(B(O)OC(C)(C)C(C)(C)O)n1	2265362101	IUUVKDCISJMYOP-UHFFFAOYSA-N	254.095	-0.261	0	30	CBAC	
O=C(O)C[C@H]1CCCCN1C(=O)c1cc(=O)[nH]c(O)n1	38025799	CJGQFZBFOULGRX-SSDOTTSWSA-N	281.268	-0.055	0	30	CBAC	
CC[C@H](N[C@@H]1CN(C(C)=O)O1)[C@H](C)S(=O)(=O)O	223768504	ZBTHSLZEKOYKNL-XVYDVKMFSA-N	266.319	-0.249	0	30	CBAC	
C[C@@H](N([C@H](C)[S@@](=O)O)[C@@H](C)[S@@](=O)O)[S@@](=O)O	38611106	XPOURAFTJGLTKY-HCWXCVPCSA-N	293.388	-0.009	0	30	CBAC	
O=C(O)CCCCC(=O)OCC(CO)(CO)CO	114458003	OWGMUUMIVUJVAV-UHFFFAOYSA-N	264.274	-0.862	0	30	CBAC	
Cc1cc(NC(=O)C(=O)N[C@H]2CCCCNC2=O)no1	2147528	SWCHPOBBWNDPRD-QMMMGPOBSA-N	280.284	-0.294	0	30	CBAC	
Cc1cc(NC(=O)C(=O)N[C@@H]2CCCCNC2=O)no1	2147531	SWCHPOBBWNDPRD-MRVPVSSYSA-N	280.284	-0.294	0	30	CBAC	
NNc1ccccc1S(=O)(=O)N1CCOCC1	35354347	COROPROXNHNWEH-UHFFFAOYSA-N	257.315	-0.007	0	30	CBAC	in-vitro
CC(=O)c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	137999801	QRLWYCSOVKUMIF-RKQHYHRCSA-N	297.307	-0.899	0	30	CBAC	
O=C(O)CCC(CCC(=O)O)(C(=O)O)P(=O)(O)O	5178478	RZTGKNWFRVUWMJ-UHFFFAOYSA-N	284.157	-0.283	0	30	CBAC	
O=C(O[C@@H]1[C@@H](O)[C@@H](O)[C@H]2CO[C@@H]1O2)c1ccccc1	38778212	IQDNMBBGEADARR-VFZGUZRASA-N	266.249	-0.311	0	30	CBAC	
Cn1c2c(c(=O)n(C)c1=O)CN(Cc1ccncc1)CN2	59299491	HPIUBKNAQBUOSM-UHFFFAOYSA-N	287.323	-0.136	0	30	CBAC	
Cn1c2c(c(=O)n(C)c1=O)CN(CCCCN)CN2	4381352	FBBRTOODQMWGDP-UHFFFAOYSA-N	267.333	-0.992	0	30	CBAC	
CCOC(=O)c1ncnc2c1N[C@](C)(O)[C@](C)(O)N2	32199203	ILOJRUMXJIASJS-MNOVXSKESA-N	268.273	-0.092	0	30	CBAC	
CC(C)(O)C(C)(C)OB(O)c1ccn(S(C)(=O)=O)c1	232321112	CJNXPFOIAWVCOG-UHFFFAOYSA-N	289.162	-0.451	0	30	CBAC	
Cn1c(=O)c2[nH]c(=O)c(-c3ccccc3)nc2n(C)c1=O	39125367	TZVMYGFPLIUWTM-UHFFFAOYSA-N	284.275	-0.013	0	30	CBAC	
CC(=O)CCCCCO[C@H]1C[C@@H](O)[C@H](O)[C@@H](CO)O1	96336314	CHFBXEUUQZDNDF-LPWJVIDDSA-N	276.329	-0.019	0	30	CBAC	
O=C1[C@H](CCO)CCN1CN1CC[C@H](CCO)C1=O	38636495	OLOQISZYVGCIPI-PHIMTYICSA-N	270.329	-0.594	0	30	CBAC	
CC1(C)OC[C@H]([C@@H]2OC(=O)[C@@]3(CO)OC(C)(C)O[C@@H]23)O1	95921546	MFSQZAFRNGCTLH-LWIGBJQBSA-N	288.296	-0.054	0	30	CBAC	
CCOC(=O)C[C@H](NC(=O)C(=O)OCC)C(=O)OCC	143212247	MZUKNMUPRGKGNK-QMMMGPOBSA-N	289.284	-0.449	0	30	CBAC	
CCc1c(O)c2c(=O)n(C)c(=O)n(C)c2n(C)c1=O	86260	OGWNWJCETDRJGE-UHFFFAOYSA-N	265.269	-0.796	0	30	CBAC	
CC(C)(C)OC(=O)N[C@@H]1C[C@H](C(=O)O)[C@@H](O)[C@H]1O	35875007	MAOALBCRYNXXCA-OSMVPFSASA-N	261.274	-0.294	0	30	CBAC	
O=C(O)c1nccnc1C(=O)N1CCC(O)CC1	1029133	AFMFQSDQRNDGFL-UHFFFAOYSA-N	251.242	-0.228	0	30	CBAC	
Cn1nnc(NS(=O)(=O)c2ccc(NN)cc2)n1	127393290	NOOVTUCVPPZYDY-UHFFFAOYSA-N	269.290	-0.704	0	30	CBAC	
CC1(C)C[C@H](C(=O)N[C@@H](CO)[C@H](O)CO)C(C)(C)N1[O]	100660015	ASRZSSHOWIMBPK-KXUCPTDWSA-N	289.352	-0.959	0	30	CBAC	
CC1(C)O[C@H]2[C@H](O1)[C@H](O)[C@@H](O)[C@H]1OC(C)(C)O[C@@H]21	105219899	ZQZGHZYIHMUHSI-BHQVJMJVSA-N	260.286	-0.238	0	30	CBAC	
COc1cc(B(O)OC(C)(C)C(C)(C)O)c(OC)nn1	2265356046	WYWILIAGFLNOLH-UHFFFAOYSA-N	284.121	-0.253	0	30	CBAC	
OC[C@H]1O[C@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O	34187139	BFDDOTZWMOKUCD-NKIIXMILSA-N	285.687	-0.304	0	30	CBAC	
O=C1CC[C@H](N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)C(=O)N1	101751007	URPJPYAYMWPUPR-KAZRGBQLSA-N	276.292	-0.177	0	30	CBAC	in-vitro
O=C1NC(=O)[C@@H](N2C(=O)c3ccccc3C2=O)C[C@@H]1O	22061261	HHTOWVWIVBSOKC-IUCAKERBSA-N	274.232	-0.941	0	30	CBAC	endogenous,world
NS(=O)(=O)Nc1ccc(Cl)c(S(N)(=O)=O)c1	39121730	LBTZLSCGUMNCMJ-UHFFFAOYSA-N	285.734	-0.397	0	30	CBAC	
Nc1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1	1841191	BCLOBWIFURSERL-UHFFFAOYSA-N	281.311	-0.138	0	30	CBAC	
Cc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	6069212	SJXRKKYXNZWKDB-DJLDLDEBSA-N	250.258	-0.225	0	30	CBAC	in-vivo
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)S[C@H]12	4217416	IKQNRQOUOZJHTR-UWBRJAPDSA-N	288.281	-0.710	0	30	CBAC	in-man
NCCNCCNC[C@@H](O)COc1ccccc1	33607073	QSBWVURHHXWCOR-GFCCVEGCSA-N	253.346	-0.436	0	30	CBAC	
Cc1ccccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	77286098	UPSZSICMSBXXRN-XPORZQOISA-N	284.264	-0.734	0	30	CBAC	in-vitro
OC[C@@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O	65743066	XVARCVCWNFACQC-MEBFFEOJSA-N	295.291	-0.653	0	30	CBAC	
Nc1ccnc2c1ccn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	201256218	ICSYNCVSXUEZDG-DTHBNOIPSA-N	265.269	-0.770	0	30	CBAC	
COCCC(=O)Nc1c(N)n(CC(C)C)c(=O)n(C)c1=O	39125339	NNCXQHZHFUKEQT-UHFFFAOYSA-N	298.343	-0.240	0	30	CBAC	
O=C1NC(=O)[C@](C2=C[C@H](O)[C@H](O)C=C2)(c2ccccc2)N1	6116532	FEEKFEKCXIDMIS-TYNCELHUSA-N	286.287	-0.061	0	30	CBAC	endogenous,world
COC(=O)[C@@H]1NCCC[C@H]1NC(=O)C(F)(F)F	669371519	CLQCWVYXKAJBLK-PHDIDXHHSA-N	254.208	-0.042	0	30	CBAC	
CC1(C)C[C@H](C(=O)N[C@@H](CO)[C@@H](O)CO)C(C)(C)N1[O]	212660456	ASRZSSHOWIMBPK-UTLUCORTSA-N	289.352	-0.959	0	30	CBAC	
O=C(O)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)O)cc2)N1	59916427	LTPHOCGKLKQVBY-MRVPVSSYSA-N	286.265	-0.372	0	30	CBAC	
O=C(O)C(=O)Nc1cccc(-n2nnnc2S)c1	34064271	ZZSAXNNMRANFBU-UHFFFAOYSA-N	265.254	-0.026	0	30	CBAC	
NC(=O)COc1ccc(Cl)cc1S(N)(=O)=O	88613691	NKBHPMMJFNCREO-UHFFFAOYSA-N	264.690	-0.149	0	30	CBAC	
CC1(C)C[C@H](C(=O)N[C@H](CO)[C@@H](O)CO)C(C)(C)N1[O]	212660697	ASRZSSHOWIMBPK-BBBLOLIVSA-N	289.352	-0.959	0	30	CBAC	
CC(C)COC(=O)[C@H](O)Cn1cnc2c(N)ncnc21	26719600	MBASJBAMBHDMFO-MRVPVSSYSA-N	279.300	-0.031	0	30	CBAC	
CCc1nc2c(=O)n(C)c3c(c(=O)n(C)c(=O)n3C)c2o1	87439	CRDHYMTZFVLLGQ-UHFFFAOYSA-N	290.279	-0.361	0	30	CBAC	
C1CNOCCCONCCCNOCCCONC1	5847932	CIUIUEVECAVHDL-UHFFFAOYSA-N	292.380	-0.355	0	30	CBAC	
CS(=O)(=O)c1nsc(S(C)(=O)=O)c1C(N)=O	4389476	ZINYCSWBRBSKRB-UHFFFAOYSA-N	284.340	-0.951	0	30	CBAC	
NC1=NC(=O)[C@@H]2N=C(I)NC2=N1	6523864	BMZKHQGSDZCPHE-PVQJCKRUSA-N	277.025	-0.997	0	30	CBAC	
COc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2n1	28247577	NRLVIGDRRHAGSY-GQTRHBFLSA-N	299.262	-0.994	0	30	CBAC	
S=C(NCCCN1CCOCC1)N1CCOCC1	20458470	XSCRKIBNROBZGX-UHFFFAOYSA-N	273.402	-0.085	0	30	CBAC	
Nc1nc2c(ccn2[C@@H]2CC[C@@H](CO)O2)c(=O)[nH]1	96912857	IRKZBFORRGBSAO-XPUUQOCRSA-N	250.258	-0.023	0	30	CBAC	
Nc1nnc2sc(SCC(=O)O)nn2c1=O	3120324	FRSWHPYBXULVPO-UHFFFAOYSA-N	259.272	-0.695	0	30	CBAC	
CCCCOC[C@H](O)CN(CC(=O)O)CC(=O)O	197059262	MEFRSPCAEIYGIX-SECBINFHSA-N	263.290	-0.365	0	30	CBAC	
CCOC(=O)C[C@@H](NC(=O)C(=O)OCC)C(=O)OCC	143212435	MZUKNMUPRGKGNK-MRVPVSSYSA-N	289.284	-0.449	0	30	CBAC	
CC1(C)O[C@H]2[C@H](O)[C@H]3OC(C)(C)O[C@@H]3[C@@H](O)[C@H]2O1	100034691	LDPFQVWIUACVFE-BHQVJMJVSA-N	260.286	-0.238	0	30	CBAC	
CC(C)(C)OC(=O)N1CC(CO)(C2(O)CNC2)C1	958711021	GHEBWPCCPQKOOE-UHFFFAOYSA-N	258.318	-0.450	0	30	CBAC	
CC[C@H](CO)Nc1nc2c([nH]1)c(=O)n(C)c(=O)n2C	135628	ZHCKJNQISYBSNK-ZCFIWIBFSA-N	267.289	-0.857	0	30	CBAC	
CC(C)(C)OC(=O)N1C[C@@H]2NC(=O)CS(=O)(=O)[C@@H]2C1	91303264	TZTDDBQXUSNJML-JGVFFNPUSA-N	290.341	-0.481	0	30	CBAC	
CC(=O)OCC1=C(C(=O)O)N2C[C@@H](N)[C@H]2SC1	521813218	ZWMXJHCWUFGGDA-VXNVDRBHSA-N	258.299	-0.396	0	30	CBAC	
COC[C@H]1O[C@H](OC)[C@@H](OC(C)=O)[C@@H](OC)[C@@H]1OC	32223652	OFTQEFGFTCTXJA-GCHJQGSQSA-N	278.301	-0.034	0	30	CBAC	
C[C@@H]1O[C@@H](Nc2ccc(C(=O)O)cc2)[C@H](O)[C@H](O)[C@H]1O	38192516	WOQRPBXJCRJRBC-CZDOKNLBSA-N	283.280	-0.376	0	30	CBAC	
CC(=O)OC[C@@H]1OC(=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	250754646	JIILXWRHIYAEQM-LPEHRKFASA-N	274.225	-0.662	0	30	CBAC	
CCOC(=O)C1=C[C@@H](O)[C@@H](NC(C)=O)[C@@H]2OC(C)(C)O[C@H]12	200960956	PVYKYHWFOWSYJW-KKOKHZNYSA-N	299.323	-0.125	0	30	CBAC	
CN1CCN(c2cnn([C@@H]3CCCNC3)c(=O)c2)CC1	238855143	QPELTBKGOMHQTR-GFCCVEGCSA-N	277.372	-0.080	0	30	CBAC	
OC[C@H]1O[C@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@H]1O	44699402	BFDDOTZWMOKUCD-UVMAFCGOSA-N	285.687	-0.304	0	30	CBAC	
O=CO[C@@H]1C(=O)[C@H](N=O)C(=O)[C@@H](Oc2ccccc2)C1=O	604971596	SEWNAVKJLGPMNW-ZEGGKSINSA-N	291.215	-0.169	0	30	CBAC	
O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](CO)O2)cc1-c1ccco1	3834168	IWTGFYBALHWJGB-FBIMIBRVSA-N	294.263	-0.563	0	30	CBAC	in-vitro
N[C@@H](CCC(=O)NC[C@@H](O)c1ccc(O)cc1)C(=O)O	6093183	WWCXEMMJJSPSJX-WDEREUQCSA-N	282.296	-0.266	0	30	CBAC	
O[C@H]([C@H](O)C(F)(F)F)[C@@H](O)[C@H](O)C(F)(F)F	2265384499	LWVJSRLOHYRLBP-YCAKELIYSA-N	258.114	-0.445	0	30	CBAC	
O=C(O)[C@@H](CCO)NS(=O)(=O)c1ccccc1	40699901	CHTCFTNTMCJDAT-SECBINFHSA-N	259.283	-0.200	0	30	CBAC	
CC1(C)O[C@H]2[C@H](O)[C@H]3OC(C)(C)O[C@H]3[C@H](O)[C@H]2O1	247953588	LDPFQVWIUACVFE-ANUQAYGMSA-N	260.286	-0.238	0	30	CBAC	
COC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H]3OC(C)(C)O[C@H]32)n1	97975110	YXQWAPJMSPHWBK-IBCQBUCCSA-N	299.283	-0.526	0	30	CBAC	in-vitro
COC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H]3OC(C)(C)O[C@@H]32)n1	97975112	YXQWAPJMSPHWBK-CHIQAWFVSA-N	299.283	-0.526	0	30	CBAC	in-vitro
COC(=O)c1ncn([C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@@H]32)n1	97975111	YXQWAPJMSPHWBK-BDNRQGISSA-N	299.283	-0.526	0	30	CBAC	in-vitro
O=C(O)CNc1nc(Cl)nc(NCC(=O)O)n1	1557719	QACJNLFCDPDUNE-UHFFFAOYSA-N	261.625	-0.482	0	30	CBAC	
C[N+](C)(C)C[C@@H](O)[C@H](C(=O)O)C(=O)CBr	96331832	YSPIABATQZJZOH-HTQZYQBOSA-O	283.142	-0.282	0	30	CBAC	
CC[C@H](Cc1nc(N)nc(N)n1)c1nc(N)nc(N)n1	5925792	VCRJKOQZRVOZDA-SCSAIBSYSA-N	276.308	-0.878	0	30	CBAC	
Cc1cc(N2CCC[C@@H](NS(C)(=O)=O)C2=O)n(C)n1	97139080	YFGIJLTVPADXMI-SECBINFHSA-N	286.357	-0.227	0	30	CBAC	
CCCCOC[C@@H](O)CN(CC(=O)O)CC(=O)O	2525181	MEFRSPCAEIYGIX-VIFPVBQESA-N	263.290	-0.365	0	30	CBAC	
Cc1cc(N2CCC[C@H](NS(C)(=O)=O)C2=O)n(C)n1	97139078	YFGIJLTVPADXMI-VIFPVBQESA-N	286.357	-0.227	0	30	CBAC	
CC1(C)C(=O)N(CCC(=O)O)C(=O)N1CCC(=O)O	22007783	LQGSKDNLLJIRAI-UHFFFAOYSA-N	272.257	-0.021	0	30	CBAC	
OC[C@@H](O)[C@@H](O)[C@H](O)CC1SCCCS1	22055609	QEXXJUJGCKXSRZ-BHNWBGBOSA-N	254.373	-0.352	0	30	CBAC	in-vitro
OC[C@@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@H](O)[C@H](O)[C@@H]1O	4556550	XVARCVCWNFACQC-RYMFRWLXSA-N	295.291	-0.653	0	30	CBAC	
O=C(O)[C@@H]1CCC(=O)N1CN1C(=O)CC[C@H]1C(=O)O	5188170	XAYYGTJLXVXLMB-BQBZGAKWSA-N	270.241	-0.905	0	30	CBAC	
O[C@H]1[C@@H](O)[C@H](O)CO[C@@H]1n1cnc2c(=S)nc[nH]c21	256170768	BPIINOQXEGAJIX-ASCDQALMSA-N	284.297	-0.900	0	30	CBAC	
CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@H](O)[C@@H]1OC(C)=O	35905335	NHLHTUYICZOCMA-YTWAJWBKSA-N	276.241	-0.870	0	30	CBAC	in-vitro
Nc1ccc(S[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1	13547479	PLNSHYORKGBSGV-YTWAJWBKSA-N	257.311	-0.200	0	30	CBAC	
O=C1NCCC1=CNNS(=O)(=O)c1ccccc1	2265276407	MDMSKLSYHHSIOE-UHFFFAOYSA-N	267.310	-0.127	0	30	CBAC	
CCC(CO)(CO)COCOCC(CC)(CO)CO	34383405	RUGYGRQBRINGQW-UHFFFAOYSA-N	280.361	-0.261	0	30	CBAC	
O[C@H]1CCN2[C@H](CNCc3ccccc3)[C@@H](O)[C@H](O)[C@@H]12	96327118	HRNQZBPATAJWSH-XLWJZTARSA-N	278.352	-0.685	0	30	CBAC	
NC1=NNC(=O)C1(Br)Br	95830686	LOQSEBCESSKOTI-UHFFFAOYSA-N	256.885	-0.126	0	30	CBAC	
CC(=O)OC[C@@H]1OC(=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	91362205	JIILXWRHIYAEQM-AEJSXWLSSA-N	274.225	-0.662	0	30	CBAC	
CC(=O)O[C@H]1[C@H]([C@@H](O)CO)O[C@@H]2OC(C)(C)O[C@@H]12	105467977	MWHWTXULRQTAPZ-BQHMLIOBSA-N	262.258	-0.852	0	30	CBAC	
NS(=O)(=O)c1ccc(N2CCCS2(=O)=O)cc1	338910871	RHSCWXOFXWTQSM-UHFFFAOYSA-N	276.339	-0.126	0	30	CBAC	
OC[C@@H]1O[C@H](O)[C@@H](O)[C@@H](OCc2ccccc2)[C@@H]1O	38599965	FYEFQDXXKFUMOJ-PPCPHDFISA-N	270.281	-0.997	0	30	CBAC	in-vitro
OC[C@H]1O[C@H](n2ccc3c(Cl)ncnc32)[C@@H](O)[C@H]1O	38599662	BFDDOTZWMOKUCD-GLLZPBPUSA-N	285.687	-0.304	0	30	CBAC	in-vitro
CN1CCN(c2cnn([C@H]3CCCNC3)c(=O)c2)CC1	238855146	QPELTBKGOMHQTR-LBPRGKRZSA-N	277.372	-0.080	0	30	CBAC	
CC1(C)O[C@@H]2[C@@H](O)[C@@H](O)[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1	136369815	ZQZGHZYIHMUHSI-XJHPQEAJSA-N	260.286	-0.238	0	30	CBAC	
CC(C)(O)C(C)(C)OB(O)c1cccc2ncnn12	2265362091	GEGOHBLLOTUETE-UHFFFAOYSA-N	263.106	-0.017	0	30	CBAC	
CC(=O)OCCn1cc(B(O)OC(C)(C)C(C)(C)O)cn1	1081083276	WPJNBMHSTCXXGV-UHFFFAOYSA-N	298.148	-0.300	0	30	CBAC	
O=C1NC(=O)[C@](C2=C[C@H](O)[C@@H](O)C=C2)(c2ccccc2)N1	31440253	FEEKFEKCXIDMIS-SLEUVZQESA-N	286.287	-0.061	0	30	CBAC	endogenous,world
CN1C[C@@H]2[C@@H]3CN(C)[C@@H]4C[C@]3(C(=O)O)[C@@H]1C[C@]24C(=O)O	256452735	XFODZOLACDDEHC-KQXBNXDCSA-N	280.324	-0.204	0	30	CBAC	
CS(=O)(=O)c1ccc([C@@H](O)[C@H](N)C(=O)O)cc1	62723388	OTAAFSSMHIARNW-DTWKUNHWSA-N	259.283	-0.465	0	30	CBAC	
O=C1CC[C@@H]2C(=O)N(CN3CCOCC3)C(=O)[C@@H]2C1	39123663	ARYAYFQCYPXDHW-WDEREUQCSA-N	266.297	-0.370	0	30	CBAC	
O=C(O)[C@H]1CSCN1S(=O)(=O)C[C@H]1CCOC1	547914998	REQNRTIASWJVCI-JGVFFNPUSA-N	281.355	-0.188	0	30	CBAC	
O=C1CC[C@H](N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)C(=O)N1	248008179	URPJPYAYMWPUPR-MZFCOBPBSA-N	276.292	-0.177	0	30	CBAC	in-vitro
CCOC(=O)c1ncnc2c1N[C@@](C)(O)[C@@](C)(O)N2	32199212	ILOJRUMXJIASJS-WDEREUQCSA-N	268.273	-0.092	0	30	CBAC	
N[C@@H](Cn1nc2ccc(C(=O)O)cc2n1)C(=O)O	2511792	KWRIMAHFUWUMAC-LURJTMIESA-N	250.214	-0.459	0	30	CBAC	
CS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1F	34959314	HTSVNLSQAYWGMV-UHFFFAOYSA-N	268.291	-0.155	0	30	CBAC	in-vitro
O=C1CC[C@H](N2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)C(=O)N1	101751015	URPJPYAYMWPUPR-MVBDTIADSA-N	276.292	-0.177	0	30	CBAC	in-vitro
O=S(=O)(NN1CCOCC1)c1cccc2nonc12	147526	VTQHNAGGZHIYNA-UHFFFAOYSA-N	284.297	-0.252	0	30	CBAC	
Nc1nc2c(ccn2[C@H]2CC[C@H](CO)O2)c(=O)[nH]1	96912856	IRKZBFORRGBSAO-HTRCEHHLSA-N	250.258	-0.023	0	30	CBAC	
CS[C@H]1O[C@H]([C@H](N)[C@H](C)Cl)[C@H](O)[C@@H](O)[C@H]1O	396034425	TVVQUVMUAMNLLX-ZITJKPTHSA-N	271.766	-0.888	0	30	CBAC	
Cn1c2c(c(=O)n(C)c1=O)CN(CCCC(=O)O)CN2	70169	OIIKBAUWZVBFHI-UHFFFAOYSA-N	282.300	-0.866	0	30	CBAC	
CC(=O)OCCOCn1cc(Cl)c(=O)[nH]c1=O	22011388	NDKHORDFZTVOQX-UHFFFAOYSA-N	262.649	-0.273	0	30	CBAC	
CNS(=O)(=O)c1cc(C(=O)O)c(OC)cc1N	38615404	BNSPURHCZHGMCS-UHFFFAOYSA-N	260.271	-0.116	0	30	CBAC	
O=C1CC[C@@H]2C(=O)N(CN3CCOCC3)C(=O)[C@H]2C1	100291058	ARYAYFQCYPXDHW-QWRGUYRKSA-N	266.297	-0.370	0	30	CBAC	
C[C@H](O)[C@H](O)OC(=O)[C@@H](N)Cc1cccc(O)c1	31372919	ICXBKMXYDWPSIY-BKDNQFJXSA-N	255.270	-0.496	0	30	CBAC	
O=C(O)[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)O)cc2)N1	59916428	LTPHOCGKLKQVBY-QMMMGPOBSA-N	286.265	-0.372	0	30	CBAC	
COC(=O)c1ccc(C(=O)OC)c(S(N)(=O)=O)c1	12970882	KXOAIVMMWXYARA-UHFFFAOYSA-N	273.266	-0.093	0	30	CBAC	
COC(=O)c1sccc1NC(=O)C[C@@H]1NCCNC1=O	59896432	QBCHHMCZILQLBO-QMMMGPOBSA-N	297.336	-0.049	0	30	CBAC	
O=C(NCc1cccnc1)C(=O)N[C@H]1CCCCNC1=O	2147680	CRRGKIISXWJPNP-NSHDSACASA-N	290.323	-0.517	0	30	CBAC	
NCCNCCNC[C@H](O)COc1ccccc1	33607076	QSBWVURHHXWCOR-LBPRGKRZSA-N	253.346	-0.436	0	30	CBAC	
O=C1NC(=O)[C@H](N2C(=O)c3ccccc3C2=O)C[C@@H]1O	22061255	HHTOWVWIVBSOKC-BDAKNGLRSA-N	274.232	-0.941	0	30	CBAC	endogenous,world
N[C@@H](CCC(=O)NC[C@H](O)c1ccc(O)cc1)C(=O)O	6093253	WWCXEMMJJSPSJX-QWRGUYRKSA-N	282.296	-0.266	0	30	CBAC	
O=C(Oc1ccccc1)N1C(=O)[C@@H](O)[C@H](O)C1=O	2265356083	NKLFGAWGUWTWGW-YUMQZZPRSA-N	251.194	-0.724	0	30	CBAC	
Cc1nc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cn1C	4302171	GLKNVOBMBAXNLP-QMMMGPOBSA-N	293.370	-0.806	0	30	CBAC	
O=C(O)CSCC(=O)N[C@@H]1CCCCNC1=O	153346	ARRQGRAGXDWSOC-SSDOTTSWSA-N	260.315	-0.411	0	30	CBAC	
C[C@H](N)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(N)=O	2560937	DGGXMGOWINJHNE-YUMQZZPRSA-N	273.333	-0.574	0	30	CBAC	
C[C@H](NC(=O)CNC(=O)/C=C/c1ccco1)C(N)=O	2560892	IOLXLCHEJYXLQF-ZJELKQJVSA-N	265.269	-0.601	0	30	CBAC	
COc1ccc(=O)n(CC(=O)N2CCOCC2)n1	1165996810	HIFVRABWVCHPSI-UHFFFAOYSA-N	253.258	-0.889	0	30	CBAC	
OC[C@@H](O)[C@H]1O[C@@H](Sc2ccccc2)[C@H](O)[C@H]1O	33979908	LDAOUZFPDPCBCF-OOCWMUITSA-N	272.322	-0.421	0	30	CBAC	
CCOC(=O)NC(=O)c1cn([C@H](CC)CO)c(=O)[nH]c1=O	481105	BQBULHXGWYTPGS-SSDOTTSWSA-N	299.283	-0.634	0	30	CBAC	
COC(=O)[C@@H]1CCC(=O)N1CN1C(=O)CC[C@H]1C(=O)OC	34421551	FGHVLJZWMVYKTE-IUCAKERBSA-N	298.295	-0.728	0	30	CBAC	
CC(C)(O)C(C)(C)OB(O)c1ccn2ncnc2c1	2265362193	CDTUABDSEQDMLG-UHFFFAOYSA-N	263.106	-0.017	0	30	CBAC	
O=C(O)CSCC(=O)N[C@H]1CCCCNC1=O	153341	ARRQGRAGXDWSOC-ZETCQYMHSA-N	260.315	-0.411	0	30	CBAC	
NC(=O)Cn1nc2sc3ccccc3n2c(=O)c1=O	160180	IOEXWANRQUBTMA-UHFFFAOYSA-N	276.277	-0.444	0	30	CBAC	
O=C(O)C[C@@H]1CCCCN1C(=O)c1cc(=O)[nH]c(O)n1	38025800	CJGQFZBFOULGRX-ZETCQYMHSA-N	281.268	-0.055	0	30	CBAC	
O=C1CC[C@H]2C(=O)N(CN3CCOCC3)C(=O)[C@@H]2C1	100291052	ARYAYFQCYPXDHW-GHMZBOCLSA-N	266.297	-0.370	0	30	CBAC	
COc1ccccc1NC(=O)[C@@H](O)[C@@H](O)C(=O)O	33967072	QHYRRCJBXXMTAX-DTWKUNHWSA-N	255.226	-0.560	0	30	CBAC	
OC[C@@H]1O[C@H](O)[C@H](O)[C@H](OCc2ccccc2)[C@@H]1O	22050950	FYEFQDXXKFUMOJ-CLPYTZEMSA-N	270.281	-0.997	0	30	CBAC	
COC(=O)CNc1ncc([N+](=O)[O-])c(NCC(=O)OC)n1	238790803	DDXCAFVUCIREOH-UHFFFAOYSA-N	299.243	-0.445	0	30	CBAC	
Cc1nc2c(=O)n(C)c3c(c(=O)n(C)c(=O)n3C)c2o1	136002	MJVNCRQDDQJIAF-UHFFFAOYSA-N	276.252	-0.614	0	30	CBAC	
COc1cccc(CN[C@@H]2CS(=O)(=O)C[C@H]2O)c1	4390104	OPOUTQSEQUUECS-VXGBXAGGSA-N	271.338	-0.057	0	30	CBAC	
Cc1ccccc1O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	77286096	UPSZSICMSBXXRN-JPYZYGQNSA-N	284.264	-0.734	0	30	CBAC	in-vitro
O=C1NC(=O)[C@](C2=C[C@@H](O)[C@@H](O)C=C2)(c2ccccc2)N1	95617644	FEEKFEKCXIDMIS-YWPYICTPSA-N	286.287	-0.061	0	30	CBAC	endogenous,world
Nc1ccc(NC(=O)C(=O)O)c(S(=O)(=O)O)c1	2243096	SBPQKRDZOWFQJU-UHFFFAOYSA-N	260.227	-0.461	0	30	CBAC	
CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@@H](O)[C@@H]1OC(C)=O	44964221	NHLHTUYICZOCMA-LMLFDSFASA-N	276.241	-0.870	0	30	CBAC	in-vitro
NC[C@@H](O)CS(=O)(=O)c1ccc2c(c1)OCCO2	19685722	QWJIINMIPRUAIS-MRVPVSSYSA-N	273.310	-0.449	0	30	CBAC	
Nc1nc2c(ccn2[C@@H]2CC[C@H](CO)O2)c(=O)[nH]1	96912855	IRKZBFORRGBSAO-SVRRBLITSA-N	250.258	-0.023	0	30	CBAC	
Cn1c(N)c(NC(=O)c2ccccc2N)c(=O)n(C)c1=O	39125387	LBZKSWAAVCREKF-UHFFFAOYSA-N	289.295	-0.499	0	30	CBAC	
CC(=O)N1CN(N=O)CN(C(C)=O)CN([N+](=O)[O-])C1	33986214	XEXPATDVDFKQOM-UHFFFAOYSA-N	274.237	-0.996	0	30	CBAC	
N#CN1CCOCCOCCOCCOCCOCC1	38635025	ANZGDQIYVOSPQQ-UHFFFAOYSA-N	288.344	-0.134	0	30	CBAC	
Cc1cn2c(nc1=O)O[C@@H]1[C@H](CN=[N+]=[N-])O[C@@H](CO)[C@@H]12	223754429	QGJUYFLKZVELIB-XSPKLOCKSA-N	279.256	-0.076	0	30	CBAC	
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N(C)C(N)=O	198711599	HSJJDNMHXBXZAD-UWVGGRQHSA-N	284.360	-0.194	0	30	CBAC	
Cn1c(=O)c2c(nc(SCCO)n2C)n(C)c1=O	13209743	REVYYWXIURTZMT-UHFFFAOYSA-N	270.314	-0.945	0	30	CBAC	
O=C(OCCN(CCO)CCO)c1ccccc1O	33649333	NAFDCRMGWKHMJQ-UHFFFAOYSA-N	269.297	-0.164	0	30	CBAC	
OC[C@H]1O[C@H](n2ccc3c(Cl)ncnc32)[C@@H](O)[C@@H]1O	17380511	BFDDOTZWMOKUCD-LEQIOUOKSA-N	285.687	-0.304	0	30	CBAC	in-vitro
OC[C@@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@@H](O)[C@H](O)[C@@H]1O	4556551	XVARCVCWNFACQC-MQLXINIDSA-N	295.291	-0.653	0	30	CBAC	
COc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C	28631434	SYCUMVXQKYPFDT-DJLDLDEBSA-N	256.258	-0.799	0	30	CBAC	
CN1C[C@H]2[C@H]3CN(C)[C@@H]4C[C@@]3(CN)[C@@H]1C[C@@]24CN	100021654	GUGUUXBNWHNRIP-LRRLDJKKSA-N	250.390	-0.456	0	30	CBAC	
C[C@@H](O)CN1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C	135649	LQEUTNVRXABHCS-MRVPVSSYSA-N	293.327	-0.975	0	30	CBAC	
CCN(CC)c1nc2c(c(=O)n(C)c(=O)n2C)n1C	33605912	QIDUEETVXGUHHZ-UHFFFAOYSA-N	265.317	-0.183	0	30	CBAC	
CC(C)(C)OC(=O)N1C[C@@H]2CS(=O)(=O)C[C@]2(N)C1	958537856	AJIUNUWGKXZNCT-LDYMZIIASA-N	276.358	-0.021	0	30	CBAC	
Nc1ncnc2c1ncn2[C@H]1CO[C@H](CCO)[C@@H]1O	199834588	KDGZNNGPMTXIQX-LKEWCRSYSA-N	265.273	-0.908	0	30	CBAC	
CSCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	17062133	QCLATSBPFHHBQC-DJLDLDEBSA-N	288.325	-0.960	0	30	CBAC	
BrN1CCNCCNCCNCC1	96327362	PZWVPSYRUMUGMW-UHFFFAOYSA-N	251.172	-0.619	0	30	CBAC	in-vitro
CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC[C@H]1O2	102205903	BAKQMOSGYGQJOJ-IIRVCBMXSA-N	288.252	-0.463	0	30	CBAC	
O=C(O)c1ccccc1C(=O)OCCN(CCO)CCO	38636188	WJVYXCWEPBPWRG-UHFFFAOYSA-N	297.307	-0.172	0	30	CBAC	
OCCOCCOCCOCCOCCC1OCCO1	575440647	BKTMIGUFDXALCO-UHFFFAOYSA-N	294.344	-0.192	0	30	CBAC	
COc1cccc(CN[C@H]2CS(=O)(=O)C[C@@H]2O)c1	4390102	OPOUTQSEQUUECS-RYUDHWBXSA-N	271.338	-0.057	0	30	CBAC	
CN1CCN(S(=O)(=O)c2cccnc2NN)CC1	35063386	AESPTFWBXWWDNQ-UHFFFAOYSA-N	271.346	-0.697	0	30	CBAC	in-vitro
CCn1c(O)c(CS(=O)(=O)O)c(C)c(C(N)=O)c1=O	141696108	QRSNRQKDFSXZBB-UHFFFAOYSA-N	290.297	-0.631	0	30	CBAC	
NC1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1	88611578	QXLPIDJCHJYKOC-UHFFFAOYSA-N	270.310	-0.211	0	30	CBAC	
CC(C)(O)C(C)(C)OB(O)c1ccc(CO)nc1	206065392	IEJFNLYZCJKQRE-UHFFFAOYSA-N	253.107	-0.173	0	30	CBAC	
CS(=O)(=O)c1ccc(N)c(S(N)(=O)=O)c1	21989622	YNHYKFUSOVOUDF-UHFFFAOYSA-N	250.301	-0.680	0	30	CBAC	
COC(=O)[C@H](CO)NS(=O)(=O)c1ccc(C)cc1	134742	FJVZKRVLOIKGCZ-JTQLQIEISA-N	273.310	-0.193	0	30	CBAC	biogenic
C[C@H](O)CN1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C	135647	LQEUTNVRXABHCS-QMMMGPOBSA-N	293.327	-0.975	0	30	CBAC	
COCN1CCOCCOCCOCCOCC1	33362823	IOEJXOKMRYICIR-UHFFFAOYSA-N	263.334	-0.028	0	30	CBAC	
NC[C@H](O)CS(=O)(=O)c1ccc2c(c1)OCCO2	19685723	QWJIINMIPRUAIS-QMMMGPOBSA-N	273.310	-0.449	0	30	CBAC	
CC1(S(=O)(=O)NC(=O)[C@]2(N)C[C@@H]2C(F)F)CC1	215124762	UHBJPNXGJDBGEK-ANLVUFKYSA-N	268.285	-0.033	0	30	CBAC	
O=C(C[C@@H]1NCCNC1=O)NC1Cc2ccccc2C1	59883293	WCERIWWJONMSNY-ZDUSSCGKSA-N	273.336	-0.252	0	30	CBAC	
COc1cccc(CN[C@H]2CS(=O)(=O)C[C@H]2O)c1	4390105	OPOUTQSEQUUECS-NWDGAFQWSA-N	271.338	-0.057	0	30	CBAC	
CC[C@@H](Cc1nc(N)nc(N)n1)c1nc(N)nc(N)n1	5923075	VCRJKOQZRVOZDA-BYPYZUCNSA-N	276.308	-0.878	0	30	CBAC	
O=C(C[C@H]1NCCNC1=O)NC1Cc2ccccc2C1	59883292	WCERIWWJONMSNY-CYBMUJFWSA-N	273.336	-0.252	0	30	CBAC	
CCOC(=O)C1CCN(c2cc(=O)n(C)c(=O)n2C)CC1	119075	KLRDZKDEUNDEMN-UHFFFAOYSA-N	295.339	-0.137	0	30	CBAC	
CC(=O)O[C@H]1[C@H]([C@H](O)CO)O[C@@H]2OC(C)(C)O[C@@H]12	88347	MWHWTXULRQTAPZ-SQQIUAQRSA-N	262.258	-0.852	0	30	CBAC	
CN1C(NCCO)=NS(=O)(=O)c2ccccc21	1589166	WLOQQPVPKLIXRG-UHFFFAOYSA-N	255.299	-0.237	0	30	CBAC	
CS(=O)(=O)c1ccc([C@H](O)[C@H](N)C(=O)O)cc1	62723386	OTAAFSSMHIARNW-IUCAKERBSA-N	259.283	-0.465	0	30	CBAC	
OC1COCCOCCOCCOCCOCCOC1	38634408	KWDYSDBSDSEBEE-UHFFFAOYSA-N	294.344	-0.540	0	30	CBAC	
O=C1CC[C@H](N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)C(=O)N1	105337300	UQQAXRSOQDEDNI-HLTSFMKQSA-N	262.265	-0.257	0	30	CBAC	
O=c1[nH]c(O)nc2nc(Nc3nncs3)nnc12	38174714	ZSMADBLMOUENAY-UHFFFAOYSA-N	264.230	-0.591	0	30	CBAC	
OC[C@@H]1O[C@H](OCc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O	4831390	GKHCBYYBLTXYEV-CLPYTZEMSA-N	270.281	-0.997	0	30	CBAC	
C[C@H](N)C(=O)N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21	3961865	UPSXYNJDCKOCFD-QIMCWZKGSA-N	256.258	-0.986	0	30	CBAC	in-man
CNCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	40471654	OFQBUYCNKOWNQC-JTQLQIEISA-N	252.270	-0.277	0	30	CBAC	
Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N(C)C	6069528	XFVZGRVQZIWASI-IVZWLZJFSA-N	269.301	-0.742	0	30	CBAC	
CC(C)(O)C(C)(C)OB(O)c1cnc2nonc2c1	200338317	XQRALCXLEALIMO-UHFFFAOYSA-N	265.078	-0.129	0	30	CBAC	
Cn1c2c(c(=O)n(C)c1=O)CN(CC1CC1)CN2	104919	AAXSWMQJHBYJRW-UHFFFAOYSA-N	250.302	-0.321	0	30	CBAC	
CCC(CO)(CO)COC[C@](CC)(CO)COCO	33638536	PEEHVRSXZAMXJF-ZDUSSCGKSA-N	280.361	-0.261	0	30	CBAC	
CC(C)(O)C(C)(C)OB(O)c1ccccc1CC(N)=O	200333463	WKBMWAVVJCNWSS-UHFFFAOYSA-N	279.145	-0.032	0	30	CBAC	
O=C1CN(CCCCCCN2CC(=O)NC2=O)C(=O)N1	38647485	PVGMGWHNYDUURH-UHFFFAOYSA-N	282.300	-0.350	0	30	CBAC	
CN(n1cnc2ccsc2c1=O)S(C)(=O)=O	142919	NMSBLZVRRJQILS-UHFFFAOYSA-N	259.312	-0.015	0	30	CBAC	
COCN1CCOCCN(COC)CCOCC1	28630612	YRAWBJRDKMEAFS-UHFFFAOYSA-N	262.350	-0.155	0	30	CBAC	
CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](Br)[C@H]2[S@@]1=O	39349290	LNXWCZHUJOCCBY-JOOXXAHDSA-N	296.142	-0.088	0	30	CBAC	
OC[C@H]1O[C@@H](n2cnc3c(O)nc4nccn4c32)C[C@H]1O	65740767	DUHWHZGZQYBCAZ-BWZBUEFSSA-N	291.267	-0.575	0	30	CBAC	in-vitro
CS(=O)(=O)c1nc(Cl)c2c(n1)NCCNC2=O	299803560	YGWXQUYLGMEHNX-UHFFFAOYSA-N	276.705	-0.311	0	30	CBAC	
COC(=O)[C@H]1O[C@H](OC)[C@@H](OC)O[C@@H]1C(=O)OC	96330749	YZKPPJAYEHUCQD-XYMMMQBSSA-N	264.230	-0.939	0	30	CBAC	
N#CNS(=O)(=O)c1ccc(NC(=O)C(=O)O)cc1	200277540	UZYYSHGYJLNMLB-UHFFFAOYSA-N	269.238	-0.531	0	30	CBAC	
COC(=O)/C(OC(C)=O)=C(/OC(C)=O)C(=O)OC	33649193	NKGXGEHGPYWBDK-FPLPWBNLSA-N	260.198	-0.330	0	30	CBAC	in-vitro
NS(=O)(=O)CCCN1C(=O)c2ccccc2C1=O	38778370	WKRSAGZLXVSWMX-UHFFFAOYSA-N	268.294	-0.039	0	30	CBAC	
CN(C)CCOC(=O)CCC(=O)OCCN(C)C	5688954	JSINVKLVDNFTSU-UHFFFAOYSA-N	260.334	-0.024	0	30	CBAC	in-vitro
OC[C@H]1O[C@@H](Oc2c[nH]c3ccccc23)[C@@H](O)[C@@H](O)[C@@H]1O	12956001	XVARCVCWNFACQC-PEBLQZBPSA-N	295.291	-0.653	0	30	CBAC	
CC(=O)O[C@@H]1[C@H]2OC[C@@H](O2)[C@H](OC(C)=O)[C@H]1OC(C)=O	147861718	BAKQMOSGYGQJOJ-LVEVGFFFSA-N	288.252	-0.463	0	30	CBAC	
O[C@@H]([C@@H](O)[C@H](O)C(F)(F)F)[C@@H](O)C(F)(F)F	2265384496	LWVJSRLOHYRLBP-DUHBMQHGSA-N	258.114	-0.445	0	30	CBAC	
Nc1cccc(C(=O)NCCS(=O)(=O)CCO)c1	37594137	CNJXPCYNPBIQRD-UHFFFAOYSA-N	272.326	-0.594	0	30	CBAC	
OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](OCc2ccccc2)[C@@H]1O	396019487	FYEFQDXXKFUMOJ-OFTGVCEQSA-N	270.281	-0.997	0	30	CBAC	
O=C1[C@@H](CCO)CCN1CN1CC[C@H](CCO)C1=O	38636497	OLOQISZYVGCIPI-GHMZBOCLSA-N	270.329	-0.594	0	30	CBAC	
CC1(S(=O)(=O)NC(=O)[C@@]2(N)C[C@@H]2C(F)F)CC1	215124809	UHBJPNXGJDBGEK-MLUIRONXSA-N	268.285	-0.033	0	30	CBAC	
CC(C)COC(=O)[C@@H](O)Cn1cnc2c(N)ncnc21	26719595	MBASJBAMBHDMFO-QMMMGPOBSA-N	279.300	-0.031	0	30	CBAC	
O=C(O)C1=C(C(=O)O)N(C(=O)O)C=CN1C(=O)O	238790724	PXHNLEJINZMXCX-UHFFFAOYSA-N	258.142	-0.188	0	30	CBAC	
COC(=O)CC(CC(=O)OC)(C(=O)OC)C(=O)OC	5996867	RFHYWFVQMMSWHX-UHFFFAOYSA-N	276.241	-0.555	0	30	CBAC	
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(=O)O	4899731	ADSGHMXEAZJJNF-DCAQKATOSA-N	299.371	-0.060	0	30	CBAC	
CC1(C)O[C@H]2[C@H](O1)[C@H](O)[C@H](O)[C@H]1OC(C)(C)O[C@@H]21	2265352292	ZQZGHZYIHMUHSI-PIAOCPBHSA-N	260.286	-0.238	0	30	CBAC	
O=CO[C@H]1C(=O)[C@@H](Oc2ccccc2)C(=O)[C@@H](N=O)C1=O	604971594	SEWNAVKJLGPMNW-CKLFPEKLSA-N	291.215	-0.169	0	30	CBAC	
NS(=O)(=O)CCCS(=O)(=O)C(F)(F)F	642882415	XTYZBVCVWSRWNX-UHFFFAOYSA-N	255.239	-0.400	0	30	CBAC