smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C[C@@H](O)[C@H](Nc1ccccc1CC(=O)OC(C)(C)C)C(=O)O	88505	VCESZMABSRMDDJ-YGRLFVJLSA-N	309.362	1.817	0	30	DDAC	
COc1cc(NC(=S)N(N)CCO)c(OC)cc1Cl	145172	BBZOQKLIBDGVHN-UHFFFAOYSA-N	305.787	1.222	0	30	DDAC	
COC(=O)[C@H]1SCCN1S(=O)(=O)c1ccc(Cl)cc1	149851	YQPUZYVCMAJOPL-SNVBAGLBSA-N	321.807	1.577	0	30	DDAC	
CCOC(=O)c1cc(Br)c(S(N)(=O)=O)cc1C	950757268	NOEPEMGVRVVJTA-UHFFFAOYSA-N	322.180	1.582	0	30	DDAC	
COC(=O)Cc1nc(NC(=O)[C@H]2CC[C@H]2C(=O)O)sc1C	117981	RLOIEFASBYYMOH-JGVFFNPUSA-N	312.347	1.216	0	30	DDAC	
N[C@@H](Cc1cc(I)ccc1F)C(=O)O	44286785	MUNHFAOBDUZZAD-QMMMGPOBSA-N	309.078	1.385	0	30	DDAC	
CO[C@@H]1C[C@H](NC(C)=O)[C@@H]2O[C@H](c3ccccc3)OC[C@@H]2O1	256068325	GDYLYTADQGGFEF-UVPYHEFZSA-N	307.346	1.367	0	30	DDAC	
CC(C)n1[nH]cc([C@@](O)(c2nccn2C)C(F)(F)F)c1=N	725325405	SYBVWGNVCBJOFS-LLVKDONJSA-N	303.288	1.408	0	30	DDAC	
COC(OC)[C@H](C)NC(=O)NC(=O)c1ccccc1Cl	2161628	QUWUEEZXYWPDDS-QMMMGPOBSA-N	300.742	1.787	0	30	DDAC	
CO[C@H]1C[C@@H](OCc2ccccc2)[C@H]2CO[C@@]1(CCCO)O2	263589915	UASYWTOWCZVCLA-NCOADZHNSA-N	308.374	1.875	0	30	DDAC	
O=C1CS(=O)(=O)[C@H](c2cccnc2)N1Cc1ccc(F)cc1	104754	ARACIBCERMXCSS-OAHLLOKOSA-N	320.345	1.677	0	30	DDAC	
COC(=O)c1cc(Br)cc(S(N)(=O)=O)c1F	82634919	DUTZHFUOWKDILX-UHFFFAOYSA-N	312.116	1.022	0	30	DDAC	in-vitro
Cc1cc2ncc(I)n2cc1C(=O)O	685959675	QKFQRFDSDFYXOB-UHFFFAOYSA-N	302.071	1.946	0	30	DDAC	
COC(=O)c1csc(S(=O)(=O)N2CCCC2)c1OC	169669	SIDFXJCLALSFGM-UHFFFAOYSA-N	305.377	1.328	0	30	DDAC	
Brc1ccsc1CNCCN1CCOCC1	43680734	KVYOZXQHSQJLIQ-UHFFFAOYSA-N	305.241	1.932	0	30	DDAC	in-vitro
CC(C)(C)n1nnc(CNC[C@@H]2OCCc3ccccc32)n1	657359062	QRYGAMKWGYIFAA-AWEZNQCLSA-N	301.394	1.832	0	30	DDAC	
CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](CC)C(=O)OC	492907264	OVXYOUFAOWNNCV-VHSXEESVSA-N	302.371	1.358	0	30	DDAC	
O=C(OC[C@H]1O[C@H](O)C[C@@H]1O)c1ccc(-c2ccccc2)cc1	96333991	VZSJFDWLUVEKDD-BBWFWOEESA-N	314.337	1.979	0	30	DDAC	
CC1(C)OC[C@H]([C@@H]2CO[C@H](COC(=O)c3ccccc3)O2)O1	22012179	PDYNSSGHLKHKEP-MJBXVCDLSA-N	308.330	1.736	0	30	DDAC	
C=CCOc1nc(NC)nc(N2CCN(C)CC2)c1SC	33825387	NXCNRRKKNOMWKO-UHFFFAOYSA-N	309.439	1.557	0	30	DDAC	
O=C1CCN(c2ccc(I)cc2)C(=O)N1	86785337	NMXLSPXXUCMDPZ-UHFFFAOYSA-N	316.098	1.738	0	30	DDAC	
O=C(Nc1cccs1)N1CCN(C(=O)[C@H]2CCCO2)CC1	157861	WGHQUXKPQOLJDT-LLVKDONJSA-N	309.391	1.603	0	30	DDAC	
CCOC(=O)Cn1nnc(-c2ccc(C(F)(F)F)cn2)n1	124388	WJRGFUSCOOIWPA-UHFFFAOYSA-N	301.228	1.317	0	30	DDAC	
CCOC(=O)c1cnn(C(=O)Cc2cccc(OC)c2)c1N	158352	KAMFDVMYZNPUDT-UHFFFAOYSA-N	303.318	1.534	0	30	DDAC	
O=C1O[C@H]2COC(=O)[C@@H]2C=C1NC(=O)c1ccc(Cl)cc1	80023	SUMZINJBTSCQSA-KOLCDFICSA-N	307.689	1.052	0	30	DDAC	
Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1CCS(=O)(=O)C1	4324758	OKSKQDNHNQSDDY-GFCCVEGCSA-N	320.370	1.567	0	30	DDAC	
O=S1(=O)[C@@H]2CCNCC[C@@H]2CN1CCOc1ccccc1	1565504810	MVBTZXVDNBENRF-UKRRQHHQSA-N	310.419	1.079	0	30	DDAC	
CC(C)(C)OC(=O)[C@@H]1CCn2cc(Br)nc2CN1	888085152	YFLBQCPMDYDENM-QMMMGPOBSA-N	316.199	1.849	0	30	DDAC	
CSC1=NCCN1C(=O)c1nn(-c2ccccc2)nc1C	91026	GGJWAYDAYPBRIB-UHFFFAOYSA-N	301.375	1.751	0	30	DDAC	
O=C(O)CCCOc1ccc2oc(=O)c(-c3nnn[nH]3)cc2c1	33639352	RGIJGAGHEILQIE-UHFFFAOYSA-N	316.273	1.217	0	30	DDAC	
CCOC(=O)[C@H]1CN(CC)CC[C@H]1OC(=O)c1ccc(N)cc1	256001966	SPFJTEQYXVAORT-LSDHHAIUSA-N	320.389	1.699	0	30	DDAC	
COCCNC(=O)[C@H](C)NC(=O)c1ccc(Cl)cc1Cl	4335004	ORXRLUYLJBWFCT-QMMMGPOBSA-N	319.188	1.874	0	30	DDAC	
C[C@H](O)COC(=O)CCCCCCCC(=O)OC[C@H](C)O	6020847	HILXNQDVXRHFJW-STQMWFEESA-N	304.383	1.565	0	30	DDAC	
O=S(=O)(NCC1CCNCC1)c1cccc2cnccc12	14958048	KPMYQKZRZOAQQG-UHFFFAOYSA-N	305.403	1.513	0	30	DDAC	
COP(=O)(OC)Oc1ccc(S(=O)(=O)N(C)C)cc1	1845438	SGSHKKZZKAZVCW-UHFFFAOYSA-N	309.280	1.717	0	30	DDAC	
C[C@H]1CCCN(C(=O)Cn2nnc3c2CCCC3)[C@@H]1CCN	1576699403	VUDXIBHFEPRDDM-GXTWGEPZSA-N	305.426	1.133	0	30	DDAC	
COc1cc([C@H]2NN=C3C4CCN(CC4)[C@@H]32)cc(OC)c1OC	20421344	FOKPGVLPHKUPIW-CVEARBPZSA-N	317.389	1.807	0	30	DDAC	
Cc1cccc(C)c1N1C(=O)C[C@@H](N2C(=O)CCC2=O)C1=O	5782461	SBPCUFGPXAFYEI-LLVKDONJSA-N	300.314	1.084	0	30	DDAC	
O=C(NOCCN1C(=O)c2ccccc2C1=O)c1ccccc1	196539953	GCLPNOYGLSPTBS-UHFFFAOYSA-N	310.309	1.644	0	30	DDAC	
COc1ccc2[nH]c(C(=O)NCCN3CCOCC3)cc2c1	20224159	OVQQKOSWIHTBTJ-UHFFFAOYSA-N	303.362	1.239	0	30	DDAC	
C[C@H]1CCCN(C(=O)Cn2nnc3c2CCCC3)[C@H]1CCN	1576699404	VUDXIBHFEPRDDM-JSGCOSHPSA-N	305.426	1.133	0	30	DDAC	
N[C@@H](Cc1cnc(Br)c(Br)c1)C(=O)O	238615337	HNRCYASSUURMAV-LURJTMIESA-N	323.972	1.561	0	30	DDAC	
Cc1nn(C)c2ncc3c(=O)n(Cc4ccccc4)n(C)c3c12	170697	QNWVMVGRPJHNQM-UHFFFAOYSA-N	307.357	1.978	0	30	DDAC	
O[C@@H](CNCc1ccc2c(c1)OCO2)COc1ccccc1	119165	AUCDUOPKHXIVNR-AWEZNQCLSA-N	301.342	1.945	0	30	DDAC	
Nc1cc(=O)n(Cc2ccccc2)c(=O)n1-c1ccc(F)cc1	170895	VMDOWPFJFJYLNO-UHFFFAOYSA-N	311.316	1.769	0	30	DDAC	
CCOC(=O)C(=CNc1cc(C2CC2)nn1C)C(=O)OCC	3185970	AXTXDGMSGMNAHV-UHFFFAOYSA-N	307.350	1.720	0	30	DDAC	
C[C@H]1OC(=O)/C=C\[C@@H](O)[C@@H](O)CCCCCCCC[C@@H]1O	2265385196	OXTXYWGSTRVDDS-JQVBQBHMSA-N	300.395	1.691	0	30	DDAC	
CNS(=O)(=O)c1ccc(C)c(I)c1	161537	HNLVSPQZHRIBQB-UHFFFAOYSA-N	311.144	1.508	0	30	DDAC	
O=C(O)C1CCN(C(=O)c2cc(F)cc3c2OCOC3)CC1	154035	YCPJRYIBIHQGOG-UHFFFAOYSA-N	309.293	1.629	0	30	DDAC	
CCCCCC(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12	5820161	ACAZKHULUUVWCY-JFGNBEQYSA-N	314.407	1.198	0	30	DDAC	biogenic,in-vitro
CCOC(=O)N1CC[C@@H](Nc2ccc(Cl)cc2N)[C@@H](O)C1	33607258	CIUXTSYPIIGKAD-OLZOCXBDSA-N	313.785	1.926	0	30	DDAC	
O=C(c1cccc(Br)c1)N1CCS(=O)(=O)CC1	36163009	DCOGRILSVJBVGX-UHFFFAOYSA-N	318.192	1.320	0	30	DDAC	
CCOC(=O)C[C@H](O)c1ccc([C@@H](O)CC(=O)OCC)cc1	5855765	YQKIPPOWPUMQJF-KBPBESRZSA-N	310.346	1.660	0	30	DDAC	
COC(=O)[C@@H]1C[C@H](CCC(=O)O)CN1C(=O)OC(C)(C)C	238348445	NMFRPSRYHGETSC-UWVGGRQHSA-N	301.339	1.650	0	30	DDAC	
COC(CN(C)C(=O)Nc1nnc(C(C)(C)C)s1)OC	2005398	JEBBYIJCXLFPCX-UHFFFAOYSA-N	302.400	1.918	0	30	DDAC	
N[C@@H](Cc1cc(=O)[nH]c2ccc(Br)cc12)C(=O)O	84222673	QWUOQVLEQGDJAU-VIFPVBQESA-N	311.135	1.245	0	30	DDAC	
CNC(=S)N[C@H]1c2c(ccc3ccccc23)OC[C@@H]1CO	34386779	CBJHNKGVFPNKEK-XHDPSFHLSA-N	302.399	1.976	0	30	DDAC	
CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H](F)C1=O	117659291	IEZXSYJMFZQSFB-ZJUUUORDSA-N	303.330	1.714	0	30	DDAC	
CCN(CC)c1ccc(C2(CC)C(=O)NC(=O)NC2=O)cc1	5315234	CKCSVBLIFTUCFH-UHFFFAOYSA-N	303.362	1.547	0	30	DDAC	
COC(=O)c1cc([C@@H](O)c2cccc(N)c2)ccc1C(=O)O	5141067	UQOAIHHWBIPKJW-AWEZNQCLSA-N	301.298	1.835	0	30	DDAC	
COc1cc([C@@H]2NN=C3C4CCN(CC4)[C@H]32)cc(OC)c1OC	20421340	FOKPGVLPHKUPIW-JKSUJKDBSA-N	317.389	1.807	0	30	DDAC	
CC(C)(C)OC(=O)N1CCC(N2C(=O)N[C@H]3CNCC[C@@H]32)CC1	299805200	CLSSHGGBDWCHLA-STQMWFEESA-N	324.425	1.142	0	30	DDAC	
Cc1nn(C)c2c1CN[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O2	725712404	ONPJUTOKVRJRBL-RYUDHWBXSA-N	308.382	1.198	0	30	DDAC	
O=C1C[C@@](O)(c2ccc(O)cc2O)Oc2cc(O)cc(O)c21	145360911	GXHOIUYIKHBQHZ-HNNXBMFYSA-N	304.254	1.320	0	30	DDAC	
COCCNC(=O)COc1cc(C(=O)O)c(O)c2ccccc12	33611406	KQOISVWHDJYHLJ-UHFFFAOYSA-N	319.313	1.385	0	30	DDAC	
COc1ccc(-n2ncc(C(=O)N3CCOCC3)c2C)cc1	152867	OGZLUGGLRSIMGV-UHFFFAOYSA-N	301.346	1.662	0	30	DDAC	
COC(=O)c1cc(OC)c(OC)cc1N1C(=O)CCCC1=O	4324120	HYCLDNBUXMRACR-UHFFFAOYSA-N	307.302	1.534	0	30	DDAC	
CC(=O)N1CCN(C(=O)C(C(F)(F)F)C(F)(F)F)C1=O	196427304	NBCNALCPTGEVQG-UHFFFAOYSA-N	306.162	1.538	0	30	DDAC	
CC(=O)N(c1nccc(C)n1)S(=O)(=O)c1ccc(N)cc1	33607309	PNCRSWYMHUDTAY-UHFFFAOYSA-N	306.347	1.109	0	30	DDAC	
O=C1[C@@H]2[C@@H](ON3CCCC[C@H]23)C(=O)N1c1ccc(Cl)cc1	149403542	DCKWXMCHZLHISR-FRRDWIJNSA-N	306.749	1.998	0	30	DDAC	
CC(C)(C)OC(=O)[C@H]1CCn2cc(Br)nc2CN1	888085151	YFLBQCPMDYDENM-MRVPVSSYSA-N	316.199	1.849	0	30	DDAC	
CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C(=O)NC)[C@@H]1N2C	4097938	PYEMNABYODPRPP-BBRMVZONSA-N	318.377	1.484	0	30	DDAC	biogenic,in-vitro
CCOC(=O)c1ccc(B(O)OC(C)(C)C(C)(C)O)s1	200324055	DSWQGGODPUOOFA-UHFFFAOYSA-N	300.185	1.178	0	30	DDAC	
O=C(O)c1c(C(F)(F)F)nn(CCO)c1C(F)(F)Cl	82160227	OLDQPRRPSBJRLD-UHFFFAOYSA-N	308.590	1.881	0	30	DDAC	in-vitro
CCOC(=O)[C@H]1CN(C)CC[C@H]1OC(=O)c1ccc(N)cc1	255962592	AMWTXHSISWGTSU-UONOGXRCSA-N	306.362	1.309	0	30	DDAC	
O=C([C@@H]1CCCNC1)N1CCN(c2ccccc2Cl)CC1	20425766	VIIBVGWYFXIBFI-CYBMUJFWSA-N	307.825	1.988	0	30	DDAC	
CCN1CCC[C@H]1CNC(=O)c1cc2nn[nH]c2cc1OC	33940649	LJLFHCVDIPAFIU-JTQLQIEISA-N	303.366	1.181	0	30	DDAC	
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1C(C)=O	2002658	RYAPRJDMWXYXKI-UHFFFAOYSA-N	302.334	1.452	0	30	DDAC	
CC(C)(C)OC(=O)N1CC[C@@]2(COC[C@@H](CC(=O)O)O2)C1	757137071	IYXAXJPKGOLDGF-YGRLFVJLSA-N	301.339	1.256	0	30	DDAC	
CN(C1CCNCC1)S(=O)(=O)c1cccc2cnccc12	36299944	YCASDPMNKRIVGQ-UHFFFAOYSA-N	305.403	1.607	0	30	DDAC	
CN1C(=O)C[C@@H](C(=O)O)[C@H]1c1cnn(-c2ccc(F)cc2)c1	216654769	GEZFVZUKDUGFQS-TZMCWYRMSA-N	303.293	1.615	0	30	DDAC	
Nc1cccc(C(=O)Nc2ccc(N)c(S(=O)(=O)O)c2)c1	33606399	MGDIZTOOMTZXQA-UHFFFAOYSA-N	307.331	1.350	0	30	DDAC	
NC(=O)C1CCN(C[C@H](O)CSc2ccc(F)cc2)CC1	119183	YJKCYBDVRKQPRD-ZDUSSCGKSA-N	312.410	1.476	0	30	DDAC	
CCOCC(=O)OCC(=O)c1[nH]c(C)c(C(=O)OCC)c1C	6613056	RQCLTGDRGXOJPS-UHFFFAOYSA-N	311.334	1.571	0	30	DDAC	
COC(=O)c1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)o1	699217200	DFJGZYVFDYGLQW-SECBINFHSA-N	313.306	1.587	0	30	DDAC	
CCOC(=O)[C@@]12CCCN(C(=O)OC(C)(C)C)C[C@@H]1CNC2	381732507	ZLOQUTOOZGRYOE-BLLLJJGKSA-N	312.410	1.786	0	30	DDAC	
O=C(O)C[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)O	99701	AMIWDUACBYTGGI-CYBMUJFWSA-N	301.298	1.426	0	30	DDAC	
COC(=O)[C@](O)(NC(=O)c1ccccc1Cl)C(F)(F)F	4343697	AJQWJDCMHPLOSU-SNVBAGLBSA-N	311.643	1.494	0	30	DDAC	
O=S1(=O)CC[C@@H](NCCc2ccccc2Br)C1	39325631	RUTRDMKUYBKZQN-LLVKDONJSA-N	318.236	1.768	0	30	DDAC	
CC(C)(C)OC(=O)N1CC[C@]2(COC[C@H](CC(=O)O)O2)C1	757137062	IYXAXJPKGOLDGF-IINYFYTJSA-N	301.339	1.256	0	30	DDAC	
O=C1NCC2(CCN(CCc3ccc4c(c3)OCO4)CC2)O1	3641685	XJQGDOIUPCXNJO-UHFFFAOYSA-N	304.346	1.532	0	30	DDAC	
Cc1ncc(COC(=O)CCC(=O)O)c2c1OC(C)(C)OC2	38647263	QXAWEIDCMROCDU-UHFFFAOYSA-N	309.318	1.943	0	30	DDAC	
Cc1cccc(C)c1N1C(=O)C[C@@H](N2CCSCC2)C1=O	20223496	VHJMWHCEEOGESZ-CYBMUJFWSA-N	304.415	1.984	0	30	DDAC	
CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1OC	5649880	DOICERWTDRJLRV-UHFFFAOYSA-N	307.394	1.725	0	30	DDAC	
Cc1ccc(S(=O)(=O)NC(=S)NNC(C)(C)C)cc1	3129066	LPOQPBAPDGIRHB-UHFFFAOYSA-N	301.437	1.451	0	30	DDAC	
O=C1C[C@@]2(CCCc3ccccc32)C(=O)N1CN1CCOCC1	20223560	KKSFWKLVOIWWJL-GOSISDBHSA-N	314.385	1.309	0	30	DDAC	
CC(C)(C)OC(=O)N1CC[C@@]2(C=Cn3cnnc32)C[C@@H]1C(=O)O	2265369639	UTDAVHCCTURURR-BMIGLBTASA-N	320.349	1.484	0	30	DDAC	
CC(C)(C)OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(N)=O	3127676	XOODKAAXKXHLBN-LBPRGKRZSA-N	322.361	1.499	0	30	DDAC	
COC(=O)c1cc(F)c(F)c(B(O)OC(C)(C)C(C)(C)O)c1	200316812	NTZCLSZUAVWYGG-UHFFFAOYSA-N	316.109	1.005	0	30	DDAC	
COC(=O)C1(Nc2nc(Cl)nc(OC)n2)CCCCC1	616582322	MMUJUHRWZVUTOT-UHFFFAOYSA-N	300.746	1.821	0	30	DDAC	
CN1CCC(c2ccc(B(O)OC(C)(C)C(C)(C)O)cc2)CC1	605705745	WNWYRQALALJKDD-UHFFFAOYSA-N	319.254	1.749	0	30	DDAC	
O=C(OC1C[C@@H]2CC[C@H](C1)N2C(=O)O)[C@H](CO)c1ccccc1	201131674	HYQWFBNQOFYRBP-IZGVIRRGSA-N	319.357	1.979	0	30	DDAC	
COc1cc(C=O)c2c(I)c[nH]c2n1	44712615	WXSANINMGUPJBU-UHFFFAOYSA-N	302.071	1.989	0	30	DDAC	in-vitro
CCOC(=O)CN(C)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1	260279393	YGPPBIFOWCRHOU-GFCCVEGCSA-N	300.399	1.881	0	30	DDAC	
CS(=O)(=O)CS(=O)(=O)Nc1cc(Cl)cc(Cl)c1	1046221	GHCPKVZVAHVNEM-UHFFFAOYSA-N	318.203	1.737	0	30	DDAC	
O=C(CSc1nnc2ncccn12)NCc1cccs1	1365380	GMIXAMZHHUXKPO-UHFFFAOYSA-N	305.388	1.594	0	30	DDAC	
COc1ccc(OC(=O)c2cnc3n(c2=O)CCS3)cc1	107303	CHXDSLSEGOBCSO-UHFFFAOYSA-N	304.327	1.577	0	30	DDAC	
Cc1c(N)cc(S(=O)(=O)O)cc1NC(=O)c1cccc(N)c1	198873059	GHZRHZVNVLJAFF-UHFFFAOYSA-N	321.358	1.658	0	30	DDAC	
COC(=O)N1O[C@H]2C=C[C@@]1(Br)[C@H]1OC(C)(C)O[C@@H]21	2265352227	WTWXXRKCIUJLLR-UGYAYLCHSA-N	320.139	1.550	0	30	DDAC	
O=C(c1cc(Br)cc2c1OCC2)N1CCOCC1	169153	WXCFMJUQRWJVFL-UHFFFAOYSA-N	312.163	1.856	0	30	DDAC	
O=C1c2ccccc2C(=O)N1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	100237666	GMSVGSJVKLMHMF-VDUILEQBSA-N	308.293	1.005	0	30	DDAC	
Cc1cc2c(cc1C)O[C@H](C(=O)N1CCCO[C@@H](CN)C1)C2	571753874	QHEATQMPSDBNQU-HOCLYGCPSA-N	304.390	1.183	0	30	DDAC	
CC(C)C(=O)OCC(COC(=O)C(C)C)OC(=O)C(C)C	5440337	REAAUFDFYPKMIR-UHFFFAOYSA-N	302.367	1.953	0	30	DDAC	
COC(=O)c1cc([C@H](O)c2cccc(N)c2)ccc1C(=O)O	5141065	UQOAIHHWBIPKJW-CQSZACIVSA-N	301.298	1.835	0	30	DDAC	
COC(=O)C(=CNc1nccc(C)n1)NC(=O)c1ccccc1	2265279374	KIFDNPIFBTZKRE-UHFFFAOYSA-N	312.329	1.641	0	30	DDAC	
COc1cccc(CNS(=O)(=O)c2cnc(Cl)nc2)c1	38078067	CUKSGNUABAYRQX-UHFFFAOYSA-N	313.766	1.617	0	30	DDAC	
NC(=O)c1ccccc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2	100393989	WSDSLXFRXFFTAL-NGERZBJRSA-N	300.314	1.247	0	30	DDAC	
Nc1cc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(N)n1	205073234	FCXZOQILLAHPTE-UHFFFAOYSA-N	310.317	1.500	0	30	DDAC	
COc1cccc(-n2c(N)cc(=O)n(Cc3ccccc3)c2=O)c1	170906	XCVFQHJPTCYRST-UHFFFAOYSA-N	323.352	1.638	0	30	DDAC	
NS(=O)(=O)c1ccc(F)c(I)c1F	238625542	XGYJSDIISPVQJH-UHFFFAOYSA-N	319.070	1.217	0	30	DDAC	
COc1cc(Cl)c(S(N)(=O)=O)cc1Br	575673569	DGXQRWYPWZNORI-UHFFFAOYSA-N	300.561	1.759	0	30	DDAC	
CC(=O)Nc1ccc(N2CCN(CCCN(C)C)CC2)cc1	1951	DPCSPGOPQYRPCP-UHFFFAOYSA-N	304.438	1.719	0	30	DDAC	in-man
O=C1NCCCC[C@@H]1NS(=O)(=O)c1cccc2ccccc12	1034451	PGKXSVGXGWQQFC-AWEZNQCLSA-N	318.398	1.787	0	30	DDAC	
O=C(O)c1nccnc1C(=O)Nc1ccc2c(c1)OCCCO2	147577	ZDCSNXLQFLPXIV-UHFFFAOYSA-N	315.285	1.588	0	30	DDAC	
NCCc1cn(S(=O)(=O)c2ccccc2)c2ncccc12	79034122	FTOKPBFHDDKONI-UHFFFAOYSA-N	301.371	1.775	0	30	DDAC	
CC[C@H](C)C(=O)N[C@H]1CCC(=O)N(CCc2ccccc2)C1=O	31169221	ASALPLLZVFIFMF-ZFWWWQNUSA-N	316.401	1.909	0	30	DDAC	
NCc1ccc(CNC(=O)c2ccnc(C3CC3)n2)c(F)c1	653223984	FDGRJTLGNGWIAL-UHFFFAOYSA-N	300.337	1.882	0	30	DDAC	
COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1[nH]c(C)cc1C	136873052	CVCLJVVBHYOXDC-IAZSKANUSA-N	317.392	1.019	0	30	DDAC	
CC(=O)CN1[C@H]2CC[C@H]1CC(OC(=O)[C@H](O)c1ccccc1)C2	223517898	URYIKEACGQZPEE-YQQAZPJKSA-N	317.385	1.848	0	30	DDAC	
CS(=O)(=O)N(CCc1ccc(Cl)cc1)S(C)(=O)=O	142563	XBXXMXKVLHTULP-UHFFFAOYSA-N	311.812	1.104	0	30	DDAC	
N=C(NNS(=O)(=O)c1ccccc1Cl)c1ccccn1	105921	HJLKOHBJDVNHLV-UHFFFAOYSA-N	310.766	1.543	0	30	DDAC	
CSc1nc(NS(=O)(=O)c2ccc(F)cc2F)nn1C	141247	FORYBVRAHJFXPM-UHFFFAOYSA-N	320.346	1.616	0	30	DDAC	
CSCC[C@@H](NS(=O)(=O)C=Cc1ccccc1)C(=O)O	6679866	SCFAIJDLVZQJNW-GFCCVEGCSA-N	315.416	1.783	0	30	DDAC	
CC(C)(C)C(=O)OC[C@H]1O[C@@H](O)[C@@H]2OC3(CCCCC3)O[C@H]12	96331646	QQXPEVVPGGLCMF-FDYHWXHSSA-N	314.378	1.737	0	30	DDAC	
OC/C(I)=C\I	34200501	CYYOKOZRJLDIIJ-HNQUOIGGSA-N	309.872	1.690	0	30	DDAC	
CN[C@@H]1c2cccc3c2n(c(=O)n3Cc2ccccc2)C[C@H]1O	36422389	BKWXADRVJQEKGR-HZPDHXFCSA-N	309.369	1.486	0	30	DDAC	
O=C1CS(=O)(=O)[C@@H](c2cccnc2)N1Cc1ccc(F)cc1	104747	ARACIBCERMXCSS-HNNXBMFYSA-N	320.345	1.677	0	30	DDAC	
COC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)n1C	119331	LAHXPBCHYHQQEH-UHFFFAOYSA-N	300.380	1.376	0	30	DDAC	
O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc(-c2ccccn2)s1	4307558	GGXCROHYZYIVMF-JTQLQIEISA-N	322.411	1.727	0	30	DDAC	
COC(=O)Cc1nc(NC(=O)[C@@H]2CC[C@@H]2C(=O)O)sc1C	4324296	RLOIEFASBYYMOH-SFYZADRCSA-N	312.347	1.216	0	30	DDAC	
Cn1nc(-c2ccc(S(N)(=O)=O)s2)cc1C(F)(F)F	1038080	DOSZVTCIVRRSHC-UHFFFAOYSA-N	311.310	1.815	0	30	DDAC	
O=C1SCC[C@@H]1NS(=O)(=O)c1ccc(F)cc1Cl	125995	OSIMBZHUDOUTHI-QMMMGPOBSA-N	309.771	1.790	0	30	DDAC	
Cc1noc(C)c1NC(=O)N1CCN(c2ncccn2)CC1	1034911	HFCFYNOGKJNNKW-UHFFFAOYSA-N	302.338	1.436	0	30	DDAC	
COC(=O)C1(C)CC(C)(C(=O)OC)CC(C)(C(=O)OC)C1	4202325	RJYNBUUFNMTUDN-UHFFFAOYSA-N	300.351	1.708	0	30	DDAC	
OCCN(CCO)C(=S)Nc1cccc(C(F)(F)F)c1	243024139	HZCHCAYMUCIZAO-UHFFFAOYSA-N	308.325	1.689	0	30	DDAC	
CCOC(=O)CCN(CC(=O)OC)C(=O)OCc1ccccc1	91369086	NUHMKAJZZKFTKF-UHFFFAOYSA-N	323.345	1.751	0	30	DDAC	
CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)noc2C)C1	152500	SKWVULAHHBOBES-NSHDSACASA-N	316.379	1.255	0	30	DDAC	
CC(C)(O)C(C)(C)OB(O)c1ccnc(F)c1Br	197902005	ROIGYZBCZCPHEJ-UHFFFAOYSA-N	319.967	1.237	0	30	DDAC	
O=C(NC(=O)c1ccccc1C(F)(F)F)NN1CCOCC1	1047401	CEXCXRZMWICRSO-UHFFFAOYSA-N	317.267	1.392	0	30	DDAC	
C[C@]12C[C@@H](O)[C@H]3[C@H]([C@@H]1CCC2=O)[C@@H](O)C=C1C[C@@H](O)CC[C@@]13C	39095098	CQUBIKORFIDREA-IPZNYZOQSA-N	320.429	1.821	0	30	DDAC	
CCOC(=O)[C@@H]1CN(C)CC[C@@H]1OC(=O)c1ccc(N)cc1	33875253	AMWTXHSISWGTSU-KGLIPLIRSA-N	306.362	1.309	0	30	DDAC	
COC(=O)[C@@H]1CC[C@H]2CC[C@H](NC(=O)OC(C)(C)C)C(=O)N12	38819910	RBDIIUAKDGDILT-VWYCJHECSA-N	312.366	1.206	0	30	DDAC	
CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1c1cn(C)cn1	396152991	NSXSCMZZCNHHDT-VXGBXAGGSA-N	323.393	1.934	0	30	DDAC	
CC(C)(C)OC(=O)N1CC(=O)N(c2ccc(O)cc2)[C@H](CO)C1	8700477	UVZIKROBVWNMNB-LBPRGKRZSA-N	322.361	1.337	0	30	DDAC	
Cc1nc(-c2nnn(C)c2CO[C@@H]2CCCCO2)ccc1O	1857783291	VLUPBAFHRLPJTN-CQSZACIVSA-N	304.350	1.934	0	30	DDAC	
O=C1[C@@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1OCc1c(F)cccc1Cl	215721672	CUCLYPGUVRIOCB-LPWJVIDDSA-N	323.707	1.849	0	30	DDAC	
Cn1nc(-c2cccc(C3OCCO3)c2)c(=O)n(C)c1=S	4394927	BNWWYFRPZINONI-UHFFFAOYSA-N	305.359	1.561	0	30	DDAC	
O=C(O)[C@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)NCc1cccc(Cl)c1	215700309	JPDAVWLFAHZXJL-NDBYEHHHSA-N	307.733	1.610	0	30	DDAC	
CCOC(=O)C[C@@H](O)c1ccc([C@H](O)CC(=O)OCC)cc1	5855916	YQKIPPOWPUMQJF-ZIAGYGMSSA-N	310.346	1.660	0	30	DDAC	
CN1Cc2c(C(=O)OCCF)ncn2-c2ccc(F)cc2C1=O	95596119	FNQQVJPAJAYMIE-UHFFFAOYSA-N	321.283	1.723	0	30	DDAC	
Cn1cnc(S(=O)(=O)Nc2ccc(OC(F)F)cc2)c1	157044	LPFALQSBUORXCA-UHFFFAOYSA-N	303.290	1.822	0	30	DDAC	
CCN(CC)S(=O)(=O)c1cc(N)ccc1N1CCOCC1	20262706	MMPDZSWBCNMSFO-UHFFFAOYSA-N	313.423	1.136	0	30	DDAC	
CS(=O)(=O)CS(=O)(=O)Oc1ccc(C(F)(F)F)cc1	2155192	BSLJQYACQWJYDV-UHFFFAOYSA-N	318.294	1.416	0	30	DDAC	
COC(=O)[C@H]1[C@H](C(=O)O)CCCN1C(=O)OCc1ccccc1	261218986	KHLUPILDQJWPLQ-CHWSQXEVSA-N	321.329	1.661	0	30	DDAC	
O=C(O)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F	140838323	HFOGOXUKJMPGIU-UHFFFAOYSA-N	303.293	1.556	0	30	DDAC	
Nc1nc(-c2ccncc2)ncc1S(=O)(=O)Cc1ccco1	125453	PSFYTEUACAVARZ-UHFFFAOYSA-N	316.342	1.688	0	30	DDAC	
O=C1C=CC(=O)N1CCCCCCCCCN1C(=O)C=CC1=O	2244250	CKUARIJSQIFRQN-UHFFFAOYSA-N	318.373	1.567	0	30	DDAC	
Nn1c(SCC(=O)O)nnc1-c1ccc(C(F)(F)F)cc1	20588323	NVJORDDINBLNKO-UHFFFAOYSA-N	318.280	1.854	0	30	DDAC	in-vitro
COc1cc(O)cc2c1C(=O)C[C@](O)(c1ccc(O)cc1O)O2	1565504652	BTJVVRBDQPPUTE-MRXNPFEDSA-N	318.281	1.623	0	30	DDAC	
COC(=O)c1ccc(S(=O)(=O)NCc2ccccc2)n1C	119793	WXZRIDXMPBFFJL-UHFFFAOYSA-N	308.359	1.290	0	30	DDAC	
CCCC[C@@H](CC)COC(=O)C[C@@](O)(CC(=O)O)C(=O)O	33986257	NWMWIZWLHXMUGJ-YGRLFVJLSA-N	304.339	1.427	0	30	DDAC	
COC(=O)[C@@H]1CCN(S(=O)(=O)c2ccc(C)cc2)[C@H](C)C1	921980115	KOCWEKTTXCDTIQ-CHWSQXEVSA-N	311.403	1.957	0	30	DDAC	
CC(=O)N1C(=O)C2(CCNCC2)c2ccc(Br)cc21	888085054	NFDXAEMXKFJCDJ-UHFFFAOYSA-N	323.190	1.963	0	30	DDAC	
CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)O)cn2)CC1	199327642	PCCFNCYKKKIXFX-UHFFFAOYSA-N	308.338	1.232	0	30	DDAC	
CS(=O)(=O)CS(=O)(=O)Oc1ccc(Cl)c(Cl)c1	4323399	SACMPALUOZNQCW-UHFFFAOYSA-N	319.187	1.704	0	30	DDAC	
CC(=O)OCCN(CCOC(C)=O)c1ccc(C=O)c(C)c1	38642819	ZYVAZLMINRGIDY-UHFFFAOYSA-N	307.346	1.740	0	30	DDAC	
CCOC(=O)[C@@H](c1ccccc1)S(=O)(=O)c1ncccn1	757176041	WHQGQPMRTILALY-GFCCVEGCSA-N	306.343	1.555	0	30	DDAC	
CCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N(C)C	888084732	IQDQOGXPXROUHT-RYUDHWBXSA-N	300.399	1.737	0	30	DDAC	
CCOC(=O)c1ccccc1N(C(C)=O)[C@@H](C)C(=O)N(C)C	1997358	QAFKBRQHJNQJEE-NSHDSACASA-N	306.362	1.693	0	30	DDAC	
NC(=O)c1c(CCCN2CCOCC2)c(O)cc2ccccc12	31333762	QOZVTDMGRXVAPM-UHFFFAOYSA-N	314.385	1.909	0	30	DDAC	
CC(=O)Nc1ccc(S(=O)(=O)c2ccc(C(=N)N)o2)cc1	33872632	IIBOGPCHWKGZFP-UHFFFAOYSA-N	307.331	1.355	0	30	DDAC	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43CO)[C@@H]1C[C@@H](O)C2=O	6067958	DAFZPRAMJKYZNI-JDDBJSKASA-N	320.429	1.822	0	30	DDAC	
COc1cc(C(=O)O)ccc1NC(=O)c1nccnc1C(=O)O	146167	APSQFSWDKTVSNC-UHFFFAOYSA-N	317.257	1.134	0	30	DDAC	
CNc1c(S(=O)(=O)O)cc2c3c(cccc13)C(=O)N(C)C2=O	5140963	VYOCMAQYLOBQAS-UHFFFAOYSA-N	320.326	1.354	0	30	DDAC	
CCOC(=O)CC(=O)[C@@H]1COCCN1C(=O)OC(C)(C)C	2265384730	QLBANAACJYYHFQ-JTQLQIEISA-N	301.339	1.145	0	30	DDAC	
Cc1nc(C(F)(F)F)ccc1C(=O)N[C@H]1CCCCNC1=O	153525	OJPSDQRCEUUJRV-JTQLQIEISA-N	315.295	1.807	0	30	DDAC	
CCOC(=O)c1nn(C(C)(C)CC)c2c1C[C@@H](N[C@H](C)CO)C2	953019523	PEFRFTNOCUBKTP-VXGBXAGGSA-N	323.437	1.643	0	30	DDAC	
CC(C)(C)OC(=O)N1CC[C@]2(C=Cn3cnnc32)C[C@H]1C(=O)O	2265369642	UTDAVHCCTURURR-ZUZCIYMTSA-N	320.349	1.484	0	30	DDAC	
Cn1cc(CN2CC[C@H](NC(=O)OC(C)(C)C)C2)c(C(=O)O)n1	675050479	KEXIOTKPJWOGGX-NSHDSACASA-N	324.381	1.217	0	30	DDAC	
CCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H](F)C1=O	117659289	IEZXSYJMFZQSFB-VHSXEESVSA-N	303.330	1.714	0	30	DDAC	
Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2C(=O)O)cc1	223685570	WIXZIALUNAJJEI-UHFFFAOYSA-N	320.326	1.086	0	30	DDAC	
CCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H](F)C1=O	117659293	IEZXSYJMFZQSFB-UWVGGRQHSA-N	303.330	1.714	0	30	DDAC	
O=COc1cn(S(=O)(=O)c2ccccc2)c2ncccc12	79033959	KXSYYBJAEPMXMS-UHFFFAOYSA-N	302.311	1.809	0	30	DDAC	
CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H](COC(=O)c2ccccc2)O1	263584301	PJJGFSKWWGKIMN-QLFBSQMISA-N	322.313	1.453	0	30	DDAC	
CC(C)C[C@H](C(=O)O)N1C[C@@H](NC(=O)OC(C)(C)C)CC1=O	2265328749	BOXBPDRUMXMODP-WDEREUQCSA-N	314.382	1.611	0	30	DDAC	
CCOC(=O)[C@@]1(C(=O)O)CCCN(C(=O)OC(C)(C)C)C1	141340915	LRJCRBILFNENHM-AWEZNQCLSA-N	301.339	1.651	0	30	DDAC	
O=C1C=CC(=O)N1c1ccc(I)cc1F	99830	GTLLNSQGTOVYFZ-UHFFFAOYSA-N	317.057	1.860	0	30	DDAC	
COC(=O)[C@@H]1[C@H](C(=O)O)CCCN1C(=O)OCc1ccccc1	261218987	KHLUPILDQJWPLQ-OLZOCXBDSA-N	321.329	1.661	0	30	DDAC	
COc1cccc2c1c(NC(=O)c1snnc1C)nn2C	146375	WFVCFQRXDCJQSS-UHFFFAOYSA-N	303.347	1.994	0	30	DDAC	
COc1cccc(NC(=O)CN2C(=O)c3ccccc3C2=O)c1	106761	ZGWNRTOUVYQEBT-UHFFFAOYSA-N	310.309	1.930	0	30	DDAC	
C[C@H](N)C1CCN(C(=O)[C@@H]2Cc3ccccc3C(=O)O2)CC1	832604336	YKHUAOGMZKVIRG-NHYWBVRUSA-N	302.374	1.354	0	30	DDAC	
Cn1ncc2c1C[C@H](C(=O)NCC1(N)CCCCCC1)CC2	422731528	HHXGHSPQPVJEJY-CYBMUJFWSA-N	304.438	1.693	0	30	DDAC	
O=C(OCC(F)(F)F)N1CCC[C@@H](CN2CCOCC2)C1	62152143	HCRMWWGTBNMZJJ-NSHDSACASA-N	310.316	1.730	0	30	DDAC	in-vitro
CC[C@@H](NS(=O)(=O)c1cccc(Br)c1)C(=O)O	35085797	HOSWEQQNQBRYQV-SECBINFHSA-N	322.180	1.591	0	30	DDAC	
Cn1c2c(c(=O)n(C)c1=O)CN(CCC1=CCCCC1)CN2	70194	CYHQCKGOEAEUJW-UHFFFAOYSA-N	304.394	1.160	0	30	DDAC	
Cc1nccnc1-c1ccnn1S(=O)(=O)c1ccccc1	3153572	FSXCWLCMOHNQDE-UHFFFAOYSA-N	300.343	1.886	0	30	DDAC	
COC(=O)c1ccc([C@@H](O)c2cccc(N)c2)cc1C(=O)OC	5141077	UBZGJSFNOQCQJF-HNNXBMFYSA-N	315.325	1.924	0	30	DDAC	
NS(=O)(=O)c1cc2c(cc1Br)CCCC(=O)N2	88611692	NWUOSQRAQVLUOK-UHFFFAOYSA-N	319.180	1.371	0	30	DDAC	
N[C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1	19874314	NYRZHXXSNBLHEM-JTQLQIEISA-N	319.224	1.561	0	30	DDAC	
O=C(NCc1cccc(Cl)c1)[C@@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)O	247382661	JPDAVWLFAHZXJL-LPWJVIDDSA-N	307.733	1.610	0	30	DDAC	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43CO)[C@@H]1C[C@H](O)C2=O	6067953	DAFZPRAMJKYZNI-DQFMONGUSA-N	320.429	1.822	0	30	DDAC	
Cc1ccc(I)cc1NC(=N)NC(=N)N	20459052	WYJMVXFYBUTGPY-UHFFFAOYSA-N	317.134	1.429	0	30	DDAC	
COC(=O)c1cnc2c(I)c[nH]c2c1	44712935	NLWUOXQLRUYOQW-UHFFFAOYSA-N	302.071	1.954	0	30	DDAC	
COC(=O)c1ccc2[nH]c(B(O)OC(C)(C)C(C)(C)O)cc2c1	200313361	BXDMZWXWIJVRKN-UHFFFAOYSA-N	319.166	1.208	0	30	DDAC	
O=C(OC1CCCCC1)[C@@H](O)[C@H](O)C(=O)OC1CCCCC1	5188847	UXHUJQMSTNOTRT-KBPBESRZSA-N	314.378	1.460	0	30	DDAC	
NS(=O)(=O)c1cc(Cl)ccc1I	173155	BGPQGXVVWSPOMW-UHFFFAOYSA-N	317.535	1.592	0	30	DDAC	
CCOC(=O)[C@@H]1CN(C)CC[C@H]1OC(=O)c1ccc(N)cc1	255962593	AMWTXHSISWGTSU-ZIAGYGMSSA-N	306.362	1.309	0	30	DDAC	
NS(=O)(=O)c1sc(Br)cc1Br	1039588	OPOWYTIWJCWPSW-UHFFFAOYSA-N	321.015	1.921	0	30	DDAC	
O=C(OC[C@H]1O[C@@H](O)C[C@@H]1O)c1ccc(-c2ccccc2)cc1	96333989	VZSJFDWLUVEKDD-GVDBMIGSSA-N	314.337	1.979	0	30	DDAC	
CC(C)(C)OC(=O)N[C@@H](C[C@H](F)CO)C(=O)OC(C)(C)C	2265378601	BMYHLKPOXAXLGF-UWVGGRQHSA-N	307.362	1.942	0	30	DDAC	
CCNS(=O)(=O)c1ccccc1I	173142	JCHITCYLMOKQLR-UHFFFAOYSA-N	311.144	1.589	0	30	DDAC	
NCc1ccc(CNC(=O)[C@@H]2COc3ccccc3O2)c(F)c1	320855030	KFULORSTLHFNFZ-INIZCTEOSA-N	316.332	1.741	0	30	DDAC	
CCOC(=O)c1nnc2n1CCN(C(=O)OC(C)(C)C)[C@@H](C)C2	503850992	BLGSPYQZJNWUJO-JTQLQIEISA-N	324.381	1.637	0	30	DDAC	
COc1ccc(OC)c(S(=O)(=O)NCCc2ccccn2)c1	131524	PBEXSRKJVLVARM-UHFFFAOYSA-N	322.386	1.620	0	30	DDAC	
CNCc1ccc(CSCCN/C(=C\[N+](=O)[O-])NC)o1	33753878	WZLBVRXZNDXPPW-WQLSENKSSA-N	300.384	1.117	0	30	DDAC	in-vitro
C1CC[C@H]2OCCOCCOCCOCCOCCO[C@H]2C1	4262187	OOTXYRWENZEKDS-IYBDPMFKSA-N	318.410	1.411	0	30	DDAC	
COC(=O)c1sccc1NNS(=O)(=O)c1ccccc1	82728	UUZDEUHTAYUKNH-UHFFFAOYSA-N	312.372	1.840	0	30	DDAC	
Nc1cc(C(=O)O)c(O)c(-c2ccc(S(=O)(=O)O)cc2)c1	215557706	JFHCLENXDPFHHY-UHFFFAOYSA-N	309.299	1.586	0	30	DDAC	in-vitro
CCC1(CC)OC[C@H]([C@@H](O)[C@H](O)[C@H]2COC(CC)(CC)O2)O1	34770376	TXNONHSODIEOGH-AAVRWANBSA-N	318.410	1.572	0	30	DDAC	
CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)CN2[C@H]1C(=O)O	64539870	WAYJCOBMBRPWED-KWCYVHTRSA-N	320.414	1.334	0	30	DDAC	
COc1cc(=C2C=c3ccccc3=N2)[nH]c1=Cc1[nH]c(C)cc1C	255968048	CVCLJVVBHYOXDC-UHFFFAOYSA-N	317.392	1.019	0	30	DDAC	
CS(=O)(=O)CS(=O)(=O)Oc1cccc(C(F)(F)F)c1	2148085	WPWBFLNLRYEWOQ-UHFFFAOYSA-N	318.294	1.416	0	30	DDAC	
O=S(=O)(NCc1ccc(F)cc1)c1cnc(Cl)nc1	35357428	RVXSVJJUBIJVPY-UHFFFAOYSA-N	301.730	1.748	0	30	DDAC	
CCOC(=O)c1sc(S(C)(=O)=O)c2c1CCC[C@H]2O	125557	MXYDQYSGXYICQK-MRVPVSSYSA-N	304.389	1.698	0	30	DDAC	
CCOC(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1N(C)C	888084731	IQDQOGXPXROUHT-NWDGAFQWSA-N	300.399	1.737	0	30	DDAC	
CCOC(=O)NC(=S)NCCCN1C[C@H](C)O[C@@H](C)C1	20446186	VUKIBZPCSFMPDM-QWRGUYRKSA-N	303.428	1.106	0	30	DDAC	
NCc1ccc(CNC(=O)[C@H]2COc3ccccc3O2)c(F)c1	320855032	KFULORSTLHFNFZ-MRXNPFEDSA-N	316.332	1.741	0	30	DDAC	
NC1(CNC(=O)Cn2nnc3ccccc32)CCCCCC1	237749561	BFKSAPWPPSCVON-UHFFFAOYSA-N	301.394	1.599	0	30	DDAC	
CCOC(=O)c1nn(C(C)(C)CC)c2c1C[C@@H](N[C@@H](C)CO)C2	953019521	PEFRFTNOCUBKTP-NWDGAFQWSA-N	323.437	1.643	0	30	DDAC	
CCOC(=O)NC(=O)C(=NNc1cc(C)cc(C)c1)C(C)=O	256080933	PQPXGLVKMAOAPR-UHFFFAOYSA-N	305.334	1.933	0	30	DDAC	
CC(=O)N(C=C1N=C(c2ccccc2)OC1=O)C1=NCCS1	2265279075	PXERYLKVUDWTED-UHFFFAOYSA-N	315.354	1.783	0	30	DDAC	
Cc1ccc(OC[C@H](O)CN2CCC(C(N)=O)CC2)cc1C	119193	XBOKFDFJTOYGCM-OAHLLOKOSA-N	306.406	1.240	0	30	DDAC	
CCOC(=O)CC(=O)CSc1nnc(C(F)(F)F)n1C	4394578	GXQJAECNIVOYQZ-UHFFFAOYSA-N	311.285	1.448	0	30	DDAC	
COc1cc2c(cc1O)-c1ccc(O)cc1OC[C@](O)(CO)C2	14681319	MPBIWBGTEYMVRN-QGZVFWFLSA-N	318.325	1.432	0	30	DDAC	biogenic,in-vitro
COC(=O)CSCC(=O)Nc1scc(C)c1C(N)=O	2157351	HLOQFPYKTSNXJK-UHFFFAOYSA-N	302.377	1.000	0	30	DDAC	
OCC(I)=C(CO)Cc1ccccc1	2265263987	ACXBHQKRWZKKNY-UHFFFAOYSA-N	304.127	1.903	0	30	DDAC	
COc1ccccc1[C@H]1OC(=O)C[C@@H]1C(=O)Nc1nncs1	4300746	FJDHGXMXIVMDMU-JOYOIKCWSA-N	319.342	1.790	0	30	DDAC	
COC(=O)C(=O)c1cc(OC)c(Br)cc1OC	134271047	MEFXXWWCXISTGZ-UHFFFAOYSA-N	303.108	1.822	0	30	DDAC	
CCN(CC)C(=O)CSc1nnc2nnc3ccccc3n12	133821	ZTMHLKABQGKOOD-UHFFFAOYSA-N	316.390	1.633	0	30	DDAC	
CC(C)(O)C(C)(C)OB(O)c1cccc(O[C@@H]2CCCCO2)c1	198298312	FWSAZEZNOBNNLQ-OAHLLOKOSA-N	322.210	1.846	0	30	DDAC	
O=C(OC1CCCCC1)[C@H](O)[C@@H](O)C(=O)OC1CCCCC1	5188844	UXHUJQMSTNOTRT-ZIAGYGMSSA-N	314.378	1.460	0	30	DDAC	
CCOC(=O)[C@]1(C(=O)O)CCCN(C(=O)OC(C)(C)C)C1	141340719	LRJCRBILFNENHM-CQSZACIVSA-N	301.339	1.651	0	30	DDAC	
CN1C(=O)[C@@H]([C@H]2OC(=O)c3ccccc32)SC1=C[N+](=O)[O-]	33748746	CUHQSXKQBFQMNR-WDEREUQCSA-N	306.299	1.548	0	30	DDAC	
COC(=O)[C@@H]1CC[C@@]2(CN(C(=O)OC(C)(C)C)CCO2)C1=O	1565504680	LCSCUNROXRGMQU-MEBBXXQBSA-N	313.350	1.145	0	30	DDAC	
Cc1cc(I)c(S(N)(=O)=O)cc1C	173148	MIJRUTZRWKRCCT-UHFFFAOYSA-N	311.144	1.555	0	30	DDAC	
O=C(C=Cc1ccccc1)NC(=S)NCCN1CCOCC1	2265272022	HDYMMVQZUZPFBL-UHFFFAOYSA-N	319.430	1.023	0	30	DDAC	
CC(C)(C)OC(=O)N1CCC2(CC1)COC[C@H](CC(=O)O)O2	757138284	SAJXZHBSCJTQES-NSHDSACASA-N	315.366	1.646	0	30	DDAC	
N[C@H]1CCN(c2nc3c(cc2F)CC(C(=O)O)=CN3C2CC2)C1	585123395	XSFQGRMGGYQWLA-NSHDSACASA-N	318.352	1.252	0	30	DDAC	
COc1cc(-c2ccc(NC(=O)C(=O)O)c(OC)c2)ccc1N	223627376	UQELCAWNEXHTFV-UHFFFAOYSA-N	316.313	1.976	0	30	DDAC	
Cc1nn(C)c2sc(C(=O)N[C@@H]3CCCCNC3=O)cc12	1034478	LEQVINPYODZKBS-SNVBAGLBSA-N	306.391	1.342	0	30	DDAC	
COC(=O)c1c(C)oc(C)c1S(=O)(=O)NCc1ccco1	114895	VPXJZYTTZFJEDJ-UHFFFAOYSA-N	313.331	1.755	0	30	DDAC	
CC1(C)O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@](C)(O)[C@H]2O1	34250025	PAUXEHQXTNPANI-FAXLKDOZSA-N	308.330	1.471	0	30	DDAC	
Cc1cc(OCCN2CCN(C)CC2)n(Cc2ccccc2)n1	22042665	OLJGURHAYUAIJM-UHFFFAOYSA-N	314.433	1.866	0	30	DDAC	
COc1cc(C=O)cc(Cn2nnc(-c3ccccc3)n2)c1O	1847178	GDYBDKGSGCSFEA-UHFFFAOYSA-N	310.313	1.915	0	30	DDAC	
CCOC(=O)c1nc2ccc(F)cn2c1S(=O)(=O)CC	334163852	OLLMLUUQLIVTGS-UHFFFAOYSA-N	300.311	1.444	0	30	DDAC	
CO[C@@H]1C[C@H](NC(C)=O)[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2O1	95921464	GDYLYTADQGGFEF-QRJUGERDSA-N	307.346	1.367	0	30	DDAC	
O=S(=O)(Nc1nc(Cl)nc(Cl)n1)c1ccccc1	2034651	ALNLGFPQRQFZBP-UHFFFAOYSA-N	305.146	1.979	0	30	DDAC	
CCOC(=O)Cn1c2c(c(C(F)(F)F)cc1=O)C(=O)CCC2	107869	BQZMAAMKYSGSGZ-UHFFFAOYSA-N	317.263	1.949	0	30	DDAC	
O=C(O)C[C@@H]1CS(=O)(=O)[C@@H]2CN(Cc3ccccc3)C[C@H]12	725343606	FTQRBGMCZYNLFA-MGPQQGTHSA-N	309.387	1.006	0	30	DDAC	
O=C(CN1C(=O)c2ccccc2C1=O)NCCOc1ccccc1	4389326	GMTFFVDVIPHQDJ-UHFFFAOYSA-N	324.336	1.478	0	30	DDAC	
Cn1ncc2c1C[C@@H](C(=O)NCC1(N)CCCCCC1)CC2	422731529	HHXGHSPQPVJEJY-ZDUSSCGKSA-N	304.438	1.693	0	30	DDAC	
CCOC(=O)c1ccccc1N(C(C)=O)[C@H](C)C(=O)N(C)C	1997359	QAFKBRQHJNQJEE-LLVKDONJSA-N	306.362	1.693	0	30	DDAC	
CO[C@@H]1C[C@H](NC(C)=O)[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O1	77302495	GDYLYTADQGGFEF-XFIYOXNOSA-N	307.346	1.367	0	30	DDAC	in-vitro
O=C(O)C=CC(=O)N1CCN(CC=Cc2ccccc2)CC1	2265272064	QOOIMMZWEPKWFN-UHFFFAOYSA-N	300.358	1.485	0	30	DDAC	
Cc1cc(S(=O)(=O)N[C@@H]2CCCCNC2=O)c(C)s1	1034456	WIJPEFRMWKLGMC-SNVBAGLBSA-N	302.421	1.312	0	30	DDAC	
CCOC(=O)CN1CCC(N(C)C(=O)OC(C)(C)C)CC1	103172557	XNZJHNJHKJTCGY-UHFFFAOYSA-N	300.399	1.881	0	30	DDAC	
C[C@]12CO[C@]([C@H](CO)NC(=O)OCc3ccccc3)(OC1)OC2	2265289686	XTZJPDHTFJRYOD-CWRNSKLLSA-N	323.345	1.011	0	30	DDAC	
CC(C)(C)n1nnc(CNC[C@H]2OCCc3ccccc32)n1	657359063	QRYGAMKWGYIFAA-CQSZACIVSA-N	301.394	1.832	0	30	DDAC	
NS(=O)(=O)c1cccc(NC(=O)c2ccccc2C(=O)O)c1	4333837	UAFGLLIOVKMJSB-UHFFFAOYSA-N	320.326	1.285	0	30	DDAC	
Cc1noc(C)c1S(=O)(=O)N1CCN(c2ccccn2)CC1	35601043	IRAFATCAEWRZGL-UHFFFAOYSA-N	322.390	1.197	0	30	DDAC	
Cc1onc(-c2ccccc2)c1C(=O)NCCN1CCNC1=O	155318	BSMXSAYRSTZWDO-UHFFFAOYSA-N	314.345	1.405	0	30	DDAC	
CC(C)(C)n1nnc(CNCc2cccc3c2OCCO3)n1	655834513	PAZGFOSRMNBNGX-UHFFFAOYSA-N	303.366	1.489	0	30	DDAC	
CC(=O)N1CCC(C(=O)c2ccc(NS(C)(=O)=O)cc2)CC1	34235008	WGORTURDLSKYIR-UHFFFAOYSA-N	324.402	1.499	0	30	DDAC	
CC(C)(O)C(C)(C)OB(O)c1ccncc1Br	199347532	VESUEHZXLCPZHM-UHFFFAOYSA-N	301.977	1.098	0	30	DDAC	
COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCCCC1	114890	BOZNIEKHRCUXSG-UHFFFAOYSA-N	301.364	1.858	0	30	DDAC	
COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@H]3[C@@H]1O)OCO4	96300391	YMNCVRSYJBNGLD-KSZLIROESA-N	315.369	1.794	0	30	DDAC	biogenic
NS(=O)(=O)c1ccc(Cl)cc1I	173121	MCXAZSORAIXWJB-UHFFFAOYSA-N	317.535	1.592	0	30	DDAC	
COC(=O)CC(=O)C(=NNc1cccc(Cl)c1)C(=O)OC	254800856	MHGMUSRNAMQOSI-UHFFFAOYSA-N	312.709	1.413	0	30	DDAC	
CCS(=O)(=O)c1ccc(O)c(NC(=O)CCCC(=O)O)c1	147857	YRJAELNBBGRWGV-UHFFFAOYSA-N	315.347	1.379	0	30	DDAC	
O=C1[C@H]2[C@H](C(=O)N1OCc1c(F)cccc1Cl)[C@H]1C=C[C@H]2O1	247495154	CUCLYPGUVRIOCB-FDYHWXHSSA-N	323.707	1.849	0	30	DDAC	
O=S(=O)(NCCc1ccccn1)c1cccc2nsnc12	131511	AIDNPSCZMVMSNL-UHFFFAOYSA-N	320.399	1.607	0	30	DDAC	
COC(=O)c1ccc([C@H](O)c2cccc(N)c2)cc1C(=O)OC	5141076	UBZGJSFNOQCQJF-OAHLLOKOSA-N	315.325	1.924	0	30	DDAC	
O=C(O)C[C@@H](NC(=O)c1[nH]cnc1C(=O)O)c1cccs1	88656769	BOBQNOOWWKHKPF-ZCFIWIBFSA-N	309.303	1.115	0	30	DDAC	in-vitro
CCOC(=O)NC(=O)C(=NNc1ccc(OC)cc1)C(C)=O	254715964	WNWZCGJBOQFRLD-UHFFFAOYSA-N	307.306	1.325	0	30	DDAC	
CCOC(=O)[C@@H](Cc1ccccc1)C(C)=NNC(=O)CC#N	254812844	CDVGCEFBOCABFK-AWEZNQCLSA-N	301.346	1.814	0	30	DDAC	
CCn1cc(C(=O)O)c(=O)c2c3sc(=O)n(C)c3ccc21	2180	VUUPJGYIOAVFAN-UHFFFAOYSA-N	304.327	1.633	0	30	DDAC	in-man
O=C(C[C@@H]1NCCCNC1=O)Nc1cc(Cl)ccc1Cl	118114	UKQIBZOUIXWUBN-NSHDSACASA-N	316.188	1.800	0	30	DDAC	
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1c(C)nn(C)c1Cl	146484	ULSITQPJKPJYDD-SNVBAGLBSA-N	312.757	1.573	0	30	DDAC	
O[C@@H]([CH-]C=[N+]1CCN(Cc2ccccc2)CC1)C(F)(F)F	20386349	BPIIBLHCDJCUMX-AWEZNQCLSA-N	300.324	1.713	0	30	DDAC	
O=S1(=O)C[C@H]2ON=C(c3cccc(Br)c3)[C@H]2C1	39325669	AAMNIIBHGHTALO-VHSXEESVSA-N	316.176	1.597	0	30	DDAC	
c1cc[n+](CCOCCOCCOCC[n+]2ccccc2)cc1	38637244	ZJWLVOLKDRWFNO-UHFFFAOYSA-N	318.417	1.012	0	30	DDAC	
CCOC(=O)[C@@](O)(NC(=O)c1cccc(C)c1)C(F)(F)F	4336770	KPAFFIZHNBBFQW-LBPRGKRZSA-N	305.252	1.539	0	30	DDAC	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43CO)[C@@H]1C[C@H](O)C2=O	6067952	DAFZPRAMJKYZNI-AZERQAKLSA-N	320.429	1.822	0	30	DDAC	biogenic
COc1ccc2c(B(O)OC(C)(C)C(C)(C)O)ccnc2c1	198111370	YAJCJFFAGCZNEA-UHFFFAOYSA-N	303.167	1.497	0	30	DDAC	
CC(C)(O)C(C)(C)OB(O)c1c(Br)ccnc1F	504354493	IDQSLJOHGUTHNC-UHFFFAOYSA-N	319.967	1.237	0	30	DDAC	
C[C@@H](O)COC(=O)CCCCCCCC(=O)OC[C@@H](C)O	6036661	HILXNQDVXRHFJW-CHWSQXEVSA-N	304.383	1.565	0	30	DDAC	
CN1C(=O)C[C@@H](C(=O)O)[C@@H]1c1cnn(-c2ccc(F)cc2)c1	216654815	GEZFVZUKDUGFQS-OCCSQVGLSA-N	303.293	1.615	0	30	DDAC	
CC(C)(C)[S@@](=O)Nc1c(Nc2ccccc2O)c(=O)c1=O	2048484322	ZIERZSPKRSNWEA-OAQYLSRUSA-N	308.359	1.606	0	30	DDAC	
COc1ccc2c3c1O[C@@H]1[C@@H](O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314	3628647	RBOXVHNMENFORY-OTIOCJJCSA-N	301.386	1.725	0	30	DDAC	biogenic
OCCCNc1ccc2ncc(I)n2n1	238852683	HBSRUZQOYDIOPM-UHFFFAOYSA-N	318.118	1.128	0	30	DDAC	
CC(C)CC(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)CC(C)C)C(=O)O	141748951	WXAVPTOWEUHMLR-VXGBXAGGSA-N	318.322	1.071	0	30	DDAC	
CS(=O)(=O)CCCCCCN1C(=O)c2ccccc2C1=O	285015403	DOBNICVSRQZMOX-UHFFFAOYSA-N	309.387	1.888	0	30	DDAC	
COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C2(CCN(C)CC2)N1	83417	WYXCEXDNCDDXFW-HNNXBMFYSA-N	313.401	1.776	0	30	DDAC	
NS(=O)(=O)c1cc(Br)c(Cl)c(C(=O)O)c1	95347861	JHTIBPIRWXWQIL-UHFFFAOYSA-N	314.544	1.448	0	30	DDAC	in-vitro
CN(Cc1cnc2cc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1	1723630	AZDSLPJHDVNQKL-UHFFFAOYSA-N	324.344	1.524	0	30	DDAC	
O=C1NCCCC[C@H]1NS(=O)(=O)c1ccc(Cl)cc1	131010	LUWNLAUXXHAWJJ-LLVKDONJSA-N	302.783	1.287	0	30	DDAC	
C[C@@H]1CC(=O)Nc2ccccc2N1S(=O)(=O)c1cn(C)cn1	155841	DYBIAMTZAKTODV-SNVBAGLBSA-N	320.374	1.346	0	30	DDAC	
O=C(O)C[C@@H]1CS(=O)(=O)[C@H]2CN(Cc3ccccc3)C[C@H]12	725343605	FTQRBGMCZYNLFA-MCIONIFRSA-N	309.387	1.006	0	30	DDAC	
Cn1c(N)nc2ncc(-c3ccc(OS(=O)(=O)O)cc3)cc21	31417006	SSEWDBILXMYUPG-UHFFFAOYSA-N	320.330	1.399	0	30	DDAC	
CO[C@H]1C[C@H](OCc2ccccc2)[C@H]2CO[C@@]1(CCCO)O2	263589917	UASYWTOWCZVCLA-YVSFHVDLSA-N	308.374	1.875	0	30	DDAC	
CC[C@H](NS(=O)(=O)c1cccc(Br)c1)C(=O)O	35085795	HOSWEQQNQBRYQV-VIFPVBQESA-N	322.180	1.591	0	30	DDAC	
CON=C(CNS(=O)(=O)N(C)C)c1ccc(Cl)cc1	254614674	SYWCMLVEVBUMCM-UHFFFAOYSA-N	305.787	1.087	0	30	DDAC	
CCOC(=O)[C@H](Cc1ccccc1)C(C)=NNC(=O)CC#N	254812845	CDVGCEFBOCABFK-CQSZACIVSA-N	301.346	1.814	0	30	DDAC	
NC(=O)c1nc[nH]c1OC(=O)[C@@]12C[C@@H]3C[C@@H](C[C@@](Cl)(C3)C1)C2	604934896	NJSKIZPPQRQXGT-XRQRDNCTSA-N	323.780	1.992	0	30	DDAC	
Cc1cccc(C)c1N1C(=O)C[C@H](N2CCSCC2)C1=O	102179	VHJMWHCEEOGESZ-ZDUSSCGKSA-N	304.415	1.984	0	30	DDAC	
NC(=O)CC[C@H](N)C(=O)NC(c1ccccc1)c1ccccc1	167389167	BQBUVEXWJDODTL-HNNXBMFYSA-N	311.385	1.485	0	30	DDAC	
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1c(C)nn(C)c1Cl	146478	ULSITQPJKPJYDD-JTQLQIEISA-N	312.757	1.573	0	30	DDAC	
COC(=O)[C@@H]1C[C@H](SC(C)=O)CN1C(=O)OC(C)(C)C	141057693	ITWZZLDRFDBIQO-UWVGGRQHSA-N	303.380	1.817	0	30	DDAC	
Cc1cc(-c2ccc(O)cc2)nnc1NCCN1CCOCC1	1756	ADRHYFBXMFKHDO-UHFFFAOYSA-N	314.389	1.902	0	30	DDAC	in-man
COC(=O)CC(=O)Cc1ccccc1I	39315195	FGWWNLLZSUCLNE-UHFFFAOYSA-N	318.110	1.966	0	30	DDAC	
Cc1ccc(S(=O)(=O)[N@]2[C@@H]3C=C[C@H]4OC(C)(C)O[C@H]4[C@@H]32)cc1	2265351921	NTHBOJAPHJLTFQ-DRXUAVOGSA-N	321.398	1.826	0	30	DDAC	
CC(C)(O)C(C)(C)OB(O)c1cccc(C(=O)N2CCCC2)c1	200330604	KBGMFBQGRYRLHY-UHFFFAOYSA-N	319.210	1.176	0	30	DDAC	
CC(C)(C)n1nnc(CC(=O)NCC2(N)CCCCCC2)n1	662398421	RPQPFCMNOWLNPS-UHFFFAOYSA-N	308.430	1.139	0	30	DDAC	
CCOC(=O)[C@@H]1CN(CC)CC[C@@H]1OC(=O)c1ccc(N)cc1	33875230	SPFJTEQYXVAORT-CABCVRRESA-N	320.389	1.699	0	30	DDAC	
C[C@@H](COC[C@H](C)CC(=O)CC(=O)O)CC(=O)CC(=O)O	141705250	BCULSHUBVRJXQE-NXEZZACHSA-N	302.323	1.143	0	30	DDAC	
O[C@H]1CCCC[C@@H]1NCCNc1nccc(C(F)(F)F)n1	4299460	VNNCPRMYHRGUQU-UWVGGRQHSA-N	304.316	1.800	0	30	DDAC	
CC(C)(C)OC(=O)N1C[C@@H](Oc2ccncc2)C[C@H]1C(=O)O	39954190	OZKQVSFFOPXMGZ-RYUDHWBXSA-N	308.334	1.923	0	30	DDAC	
COC(=O)[C@@H]1CC[C@H](CCC(=O)O)N1C(=O)OC(C)(C)C	2265385177	LYNNMGFSYWVHTL-ZJUUUORDSA-N	301.339	1.792	0	30	DDAC	
CCOC(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1	157712	YDLWSXWIDSGVLP-UHFFFAOYSA-N	318.420	1.647	0	30	DDAC	
CCOC(=O)C(=CNc1cccc(C(=O)OC)c1)C(=O)OCC	2155279	CQCLTYISXGPXIX-UHFFFAOYSA-N	321.329	1.895	0	30	DDAC	
COc1ccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)cn1	114123	YBEZCFYAOJCBEY-UHFFFAOYSA-N	321.358	1.849	0	30	DDAC	
CCOC(=O)COc1cccc(/C=C2\SC(=N)NC2=O)c1	15056687	SKAXOFWQOSVPCD-XFFZJAGNSA-N	306.343	1.767	0	30	DDAC	
COC(=O)CCC(=O)c1ccn(S(=O)(=O)c2ccccc2)c1	84585	FGFSRLFCWXRAKM-UHFFFAOYSA-N	321.354	1.861	0	30	DDAC	
CCOC(=O)c1cc(C(=O)OCC)c(NN=CN(C)C)nc1O	254876115	QNEAOHQFPQYOPX-UHFFFAOYSA-N	324.337	1.057	0	30	DDAC	
Cc1nn(C)c2sc(C(=O)N[C@H]3CCCCNC3=O)cc12	1034477	LEQVINPYODZKBS-JTQLQIEISA-N	306.391	1.342	0	30	DDAC	
O=c1c(=O)n2c(nn1CN1CCCCC1)sc1ccccc12	160174	OWIROPGDLIQGMV-UHFFFAOYSA-N	316.386	1.514	0	30	DDAC	
CCOC(=O)Cc1csc(NC(=O)CCCC(=O)O)n1	154982	NRWSCKONKNJQCZ-UHFFFAOYSA-N	300.336	1.442	0	30	DDAC	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43CO)[C@@H]1C[C@@H](O)C2=O	6067957	DAFZPRAMJKYZNI-PMIQAHKFSA-N	320.429	1.822	0	30	DDAC	biogenic
Cc1cc(C)n(-c2ncc(S(=O)(=O)C(C)(C)C)c(N)n2)n1	149524	HTIZYYBSOXRVQF-UHFFFAOYSA-N	309.395	1.434	0	30	DDAC	
CC(C)(C)OC(=O)N[C@@H](CC1CCS(=O)(=O)CC1)C(=O)O	2583462	WEZSJVSSKRTVPS-JTQLQIEISA-N	321.395	1.179	0	30	DDAC	
CCN(CC)CCNC(=O)c1c(O)c2ccccc2oc1=O	31484950	OGWJLWKFDHLZHV-UHFFFAOYSA-N	304.346	1.570	0	30	DDAC	in-man
COC(=O)[C@@H]1CC[C@@H]2CC[C@H](NC(=O)OC(C)(C)C)C(=O)N21	38690901	RBDIIUAKDGDILT-DCAQKATOSA-N	312.366	1.206	0	30	DDAC	
CCOC(=O)N1CCC(Nc2ccc(F)cc2)(C(N)=O)CC1	33607008	NHHBGEDRHALUPZ-UHFFFAOYSA-N	309.341	1.714	0	30	DDAC	
CC(C)OC(=O)CC(O)(CC(=O)OC(C)C)C(=O)OC(C)C	98090411	FQAZRHVERGEKOS-UHFFFAOYSA-N	318.366	1.353	0	30	DDAC	
CON=C[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)OC	254407256	HTBJNJJEYXGXLW-SNVBAGLBSA-N	318.251	1.609	0	30	DDAC	
CC(C)(O)C(C)(C)OB(O)c1ccc(N2CCCC2=O)cc1	2265362085	FDUAACCRYDVKCO-UHFFFAOYSA-N	305.183	1.067	0	30	DDAC	
COC(=O)[C@@H]1C[C@@H](CCC(=O)O)CN1C(=O)OC(C)(C)C	238344563	NMFRPSRYHGETSC-ZJUUUORDSA-N	301.339	1.650	0	30	DDAC	
COC(=O)c1sccc1OS(=O)(=O)c1cn(C)cn1	6490905	QAEXRNZJDZOBAZ-UHFFFAOYSA-N	302.333	1.036	0	30	DDAC	
CCOC(=O)[C@@H]1[C@H]2C[C@H](O)[C@H](C2)N1C(=O)OCc1ccccc1	95828722	SRKVBINFAJBQLV-QPSCCSFWSA-N	319.357	1.710	0	30	DDAC	
O=C([C@H]1CCCNC1)N1CCN(c2ccccc2Cl)CC1	20425768	VIIBVGWYFXIBFI-ZDUSSCGKSA-N	307.825	1.988	0	30	DDAC	
CN1CCN(C(=O)c2cc(Br)cnc2Cl)CC1	50044024	RSOQRFAWVZWWQE-UHFFFAOYSA-N	318.602	1.885	0	30	DDAC	
CC(C)(O)C(C)(C)OB(O)c1ccc(Br)cc1F	396025141	SXIZAHOKRXTJHX-UHFFFAOYSA-N	318.979	1.842	0	30	DDAC	
CC(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1	953091227	NDZVEQBXBFPGRS-UHFFFAOYSA-N	306.366	1.736	0	30	DDAC	
CCN(CC)c1ccc2cc(C(=O)NC(N)=O)c(=O)oc2c1	33986151	RGVDWMORKKYCMS-UHFFFAOYSA-N	303.318	1.448	0	30	DDAC	
CCOC(=O)c1c(C)cc(OC[C@@H](O)CN(CC)CC)nc1C	3604851	WUWPMNXFQYGPBW-AWEZNQCLSA-N	324.421	1.957	0	30	DDAC	
CSc1ncc(S(=O)(=O)Cc2cccs2)c(N)n1	3122677	LVUBKTOMUOOHJC-UHFFFAOYSA-N	301.418	1.816	0	30	DDAC	
CCOC(=O)c1c(C)cc(OC[C@H](O)CN(CC)CC)nc1C	3604853	WUWPMNXFQYGPBW-CQSZACIVSA-N	324.421	1.957	0	30	DDAC	
Cc1nn(C)c2c1CN[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O2	725712266	ONPJUTOKVRJRBL-NEPJUHHUSA-N	308.382	1.198	0	30	DDAC	
CCOC(=O)/C(=C(/C)N)[C@H]1CC(=O)N(c2ccccc2)C1=O	95917932	SHHYUCOZQOFONL-XTCQQWIJSA-N	302.330	1.362	0	30	DDAC	
CCOc1nsnc1NS(=O)(=O)c1ccc(N)cc1	2111	JCMSBXFQPKUFEJ-UHFFFAOYSA-N	300.365	1.320	0	30	DDAC	in-man
CCOC(=O)NC(=S)NCCCN1C[C@@H](C)O[C@H](C)C1	20446191	VUKIBZPCSFMPDM-GHMZBOCLSA-N	303.428	1.106	0	30	DDAC	
CC1(C)O[C@@H]2[C@H](O1)[C@@H](OC(=O)c1ccccc1)[C@@H]1OC[C@H]2O1	137640084	XROOSVMIBOCEOO-NLRWUALESA-N	306.314	1.487	0	30	DDAC	
CON(C)C(=O)[C@@H]1COC(C)(C)N1C(=O)OCc1ccccc1	140142002	BSDCVLQHFMPNSG-ZDUSSCGKSA-N	322.361	1.780	0	30	DDAC	
CCOC(=O)[C@]1(F)CNCC12CN(C(=O)OC(C)(C)C)C2	1535642236	BBQOUXJGAUKQBI-CQSZACIVSA-N	302.346	1.098	0	30	DDAC	
CCO[C@]1(C)CC2=C(C(=O)O[C@@H]2O)[C@H](O)[C@@H]2CC(C)(C)C[C@H]21	257442558	IDDBBUFMGHTVDX-CDWQFBKHSA-N	310.390	1.770	0	30	DDAC	
CC[Sn](CC)(CC)C1=CC(=O)NC1=O	201343622	NDDMKZHYLMCPNH-UHFFFAOYSA-N	301.962	1.617	0	30	DDAC	
Cc1cc(C)n2nc(C(=O)NC[C@H](N)c3ccccc3)nc2n1	237709001	YJOXNTYHPVYEQZ-ZDUSSCGKSA-N	310.361	1.171	0	30	DDAC	
COc1cc2c(=O)nc(-c3ccc[nH]3)[nH]c2c(OC)c1OC	2265385399	ROHDYHBGUYAYLU-UHFFFAOYSA-N	301.302	1.944	0	30	DDAC	
NC(=O)CSc1nc2ccccc2n1CC(=O)N1CCCC1	4859125	CCSHOFVPHRIDGB-UHFFFAOYSA-N	318.402	1.236	0	30	DDAC	
CCOC(=O)C12CC3CC(C(=O)OCC)(CC(C1)C3=O)C2=O	39947123	IFRHJBLHGCWANR-UHFFFAOYSA-N	308.330	1.057	0	30	DDAC	
COC(=O)c1ccc(NN=C(C#N)S(=O)(=O)C(C)(C)C)cc1	254293882	PQDNUHMAJFMSCH-UHFFFAOYSA-N	323.374	1.935	0	30	DDAC	
COC(=O)[C@H]1[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)CC[C@H]21	503879448	FSIXOOURIXFGMQ-HZSPNIEDSA-N	309.387	1.425	0	30	DDAC	
O=C(O)CN1C[C@@H](c2ccc(Br)cc2)OCC1=O	503841303	BCMBDCGADKHSLI-JTQLQIEISA-N	314.135	1.434	0	30	DDAC	
COc1ccc(-n2ncc(C(=O)N3CCN(C)CC3)c2C)cc1	19924880	GFOSPNAQKALCAY-UHFFFAOYSA-N	314.389	1.577	0	30	DDAC	
CCO[C@]1(C)CC2=C(C(=O)O[C@@H]2O)[C@H](O)[C@@H]2CC(C)(C)C[C@@H]21	14812984	IDDBBUFMGHTVDX-CNUGMDNVSA-N	310.390	1.770	0	30	DDAC	biogenic
Cc1nnsc1C(=O)Nc1ccccc1N1CCOCC1	153997	MNIREWBQZLIIIO-UHFFFAOYSA-N	304.375	1.935	0	30	DDAC	
COC(=O)c1cc(CN)n2c1CN(C(=O)OC(C)(C)C)CC2	1535641127	JPWJASRNGBMYAV-UHFFFAOYSA-N	309.366	1.484	0	30	DDAC	
CCO[C@]1(C)CC2=C(C(=O)O[C@@H]2O)[C@H](O)[C@H]2CC(C)(C)C[C@@H]21	85933860	IDDBBUFMGHTVDX-VLBGLMSQSA-N	310.390	1.770	0	30	DDAC	
O=C1[C@H]2[C@@H]3CCCCN3O[C@H]2C(=O)N1c1ccc(Cl)cc1	136702514	DCKWXMCHZLHISR-RWMBFGLXSA-N	306.749	1.998	0	30	DDAC	
CC(C)(C)OC(=O)N1CCC(N2C(=O)N[C@H]3CNCC[C@H]32)CC1	299805199	CLSSHGGBDWCHLA-QWHCGFSZSA-N	324.425	1.142	0	30	DDAC	
CCOC(=O)[C@H]1[C@H]2C[C@@H](C[C@H]2O)N1C(=O)OCc1ccccc1	396483387	HNERQWYMBMKIIU-BYNSBNAKSA-N	319.357	1.710	0	30	DDAC	
Cc1noc(C)c1-n1sc(=O)n(-c2ccc(F)cc2)c1=O	6796196	PFBMCOUYMSCGCX-UHFFFAOYSA-N	307.306	1.794	0	30	DDAC	
COC(=O)N1O[C@H]2C=C[C@@]1(Br)[C@H]1OC(C)(C)O[C@H]21	2265352224	WTWXXRKCIUJLLR-PJFCORBGSA-N	320.139	1.550	0	30	DDAC	
CN1C(=O)CC(=O)c2ccc(I)cc21	238854938	PRQFLCFUUHGWKW-UHFFFAOYSA-N	301.083	1.840	0	30	DDAC	
COc1ncc(B(O)OC(C)(C)C(C)(C)O)cc1C(F)(F)F	232320670	ZHDZXHUVHRAUPI-UHFFFAOYSA-N	321.104	1.363	0	30	DDAC	
COC(=O)[C@H]1CC[C@H](CCC(=O)O)N1C(=O)OC(C)(C)C	2265385174	LYNNMGFSYWVHTL-NXEZZACHSA-N	301.339	1.792	0	30	DDAC	
Cc1nn2c3ccccc3n(C)c2c1C(=O)OCCN(C)C	90524	IVPHXXNZBYVIRF-UHFFFAOYSA-N	300.362	1.853	0	30	DDAC	
CCOC(=O)c1c(C)csc1NC(=O)CSCC(=O)O	117900	PJZXYVFZQSKNFQ-UHFFFAOYSA-N	317.388	1.990	0	30	DDAC	
CCOC(=O)NC(=S)NCCCN1C[C@H](C)O[C@H](C)C1	20446182	VUKIBZPCSFMPDM-PHIMTYICSA-N	303.428	1.106	0	30	DDAC	
COC(=O)[C@H]1CC[C@@H](CCC(=O)O)N1C(=O)OC(C)(C)C	2265385176	LYNNMGFSYWVHTL-VHSXEESVSA-N	301.339	1.792	0	30	DDAC	
CCOC(=O)N1CCC(NC(=O)c2ccccc2C(=O)O)CC1	151664	FYSWTKGNKMIVQB-UHFFFAOYSA-N	320.345	1.736	0	30	DDAC	
CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(C)=O	33637069	PLMIMTYTJYIWDL-UHFFFAOYSA-N	301.320	1.145	0	30	DDAC	
CCOC(=O)C(=CNc1ccc(C(=O)O)cn1)C(=O)OCC	3126480	GHWHVHIRXRKLLC-UHFFFAOYSA-N	308.290	1.202	0	30	DDAC	
CCOC(=O)[C@H](O)c1cc(Br)c2c(c1)OCO2	50975890	ULQJLZGTTJJJLV-SECBINFHSA-N	303.108	1.774	0	30	DDAC	
CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)noc2C)C1	152504	SKWVULAHHBOBES-LLVKDONJSA-N	316.379	1.255	0	30	DDAC	
CS(=O)(=O)N1CCN(c2ncccc2C(F)(F)F)CC1	20224064	PAIXLXILTZSRSZ-UHFFFAOYSA-N	309.313	1.182	0	30	DDAC	
CC(C)(C)OC(=O)Cn1cc(I)cn1	77962404	KFVFCFCJTIHLPU-UHFFFAOYSA-N	308.119	1.829	0	30	DDAC	
Cc1cc(-c2ccccc2)nn(CC(=O)N2CCOCC2)c1=O	3627230	DWMNSEZTKZKMFF-UHFFFAOYSA-N	313.357	1.078	0	30	DDAC	
COCCOC(=O)CCNc1cc(NC(C)=O)ccc1OC	5137994	JCXUJLWOJLTKRV-UHFFFAOYSA-N	310.350	1.645	0	30	DDAC	
N=C(NC(=O)N1CCOCC1)c1ccccc1OC(F)(F)F	20230413	DNFJXEMHCIHUQU-UHFFFAOYSA-N	317.267	1.952	0	30	DDAC	
COc1ccc([C@@H](C)N2C[C@@H](C(=O)N(C)OC)CC2=O)cc1	953040819	CKPYGXYBOZSXMR-YPMHNXCESA-N	306.362	1.625	0	30	DDAC	
COc1cc(I)c(CCO)cc1OC	22004700	BEZSYWDIMPKURW-UHFFFAOYSA-N	308.115	1.843	0	30	DDAC	
S=C(NCCCN1CCOCC1)N1CC2CCC(CC2)C1	20412951	HOTASKZGRQYPJP-UHFFFAOYSA-N	311.495	1.705	0	30	DDAC	
COC(=O)[C@H]1C[C@H](CCC(=O)O)CN1C(=O)OC(C)(C)C	238341540	NMFRPSRYHGETSC-VHSXEESVSA-N	301.339	1.650	0	30	DDAC	
CN(C)CC[C@H](c1ccccc1)N1CCN(CCCO)CC1	33884680	USISAWMUYLOBTG-GOSISDBHSA-N	305.466	1.679	0	30	DDAC	
COC(=O)c1ccc2c(=O)n(-c3cccc(F)c3)c(=O)[nH]c2c1	223757427	LHEMVBPUNZSUSZ-UHFFFAOYSA-N	314.272	1.605	0	30	DDAC	
CCOC(CNC(=O)[C@H](Cc1ccccc1)NC(C)=O)OCC	4336498	DKEBKIHGXYYKEN-HNNXBMFYSA-N	322.405	1.249	0	30	DDAC	
COC(=O)c1cc(S(=O)(=O)NCc2cccs2)oc1C	114935	KPMMXQXNTDWEML-UHFFFAOYSA-N	315.372	1.915	0	30	DDAC	
COC(=O)[C@H]1CC[C@@]2(CN(C(=O)OC(C)(C)C)CCO2)C1=O	1565504681	LCSCUNROXRGMQU-ZUZCIYMTSA-N	313.350	1.145	0	30	DDAC	
O=C(O)CSCC(=O)Nc1ccccc1N1CCOCC1	153612	FWMJCWQEOCMQQA-UHFFFAOYSA-N	310.375	1.280	0	30	DDAC	
COc1ccc(C[C@@]2(O)COc3cc(O)cc(O)c3C2=O)cc1	14758414	BLSFQQNRFOVLGQ-QGZVFWFLSA-N	316.309	1.655	0	30	DDAC	biogenic
NC(=O)C1CCN(C[C@@H](O)CSc2ccc(F)cc2)CC1	119182	YJKCYBDVRKQPRD-CYBMUJFWSA-N	312.410	1.476	0	30	DDAC	
O=C(OC1CCCCC1)[C@@H](O)[C@@H](O)C(=O)OC1CCCCC1	5188839	UXHUJQMSTNOTRT-OKILXGFUSA-N	314.378	1.460	0	30	DDAC	
CC[C@H](O)[C@@H]1C=CC[C@H]2CC(=O)NCCCCNCCCN21	33833230	YMALJVLSPODBKM-JYJNAYRXSA-N	309.454	1.036	0	30	DDAC	
O=C(N1C[C@H]2C[C@@H](C1)c1cc3[nH]c(=O)cnc3cc12)C(F)(F)F	77301100	UPELGARMUSJCPA-SFYZADRCSA-N	323.274	1.899	0	30	DDAC	in-vitro
Cc1ccc(C(=O)NCCNCc2nn(C)cc2C)cc1F	1461028286	RUEJSKJEKXJOFQ-UHFFFAOYSA-N	304.369	1.696	0	30	DDAC	
Cc1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1	35601005	JEDMJGUYLWTGKO-UHFFFAOYSA-N	317.414	1.901	0	30	DDAC	
C[C@]12CC[C@H]3[C@H]([C@@H]1[C@@H](O)CC2=O)[C@@H](O)C=C1C[C@@H](O)CC[C@@]13C	39095141	FTEHGIIZAGEILF-KFXHTDORSA-N	320.429	1.821	0	30	DDAC	
CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)N[C@@H](C)C(=O)O	34123586	YWMPBLACXWNJLS-CABZTGNLSA-N	310.306	1.132	0	30	DDAC	
O=C1c2ccncc2C(=O)N1c1ccc(N2CCOCC2)cc1	118370	HJXKBADVKCXOCU-UHFFFAOYSA-N	309.325	1.719	0	30	DDAC	
CC(=O)CN1[C@H]2CC[C@H]1CC(OC(=O)[C@@H](O)c1ccccc1)C2	256075673	URYIKEACGQZPEE-ZOBUZTSGSA-N	317.385	1.848	0	30	DDAC	
Cn1c(N)c(NC(=O)c2ccc3ccccc3c2)c(=O)n(C)c1=O	45819949	BSWFHOCFKDTYRH-UHFFFAOYSA-N	324.340	1.072	0	30	DDAC	
Cc1ccccc1-c1nc(S(=O)(=O)N2CCNCC2)cs1	68591763	SSFXJODVKPXICW-UHFFFAOYSA-N	323.443	1.712	0	30	DDAC	in-vitro
CC(C)(C)OC(=O)N[C@@H](CCC(=O)N1CCCCC1)C(=O)O	148953998	WJMYMQGGFFEBPP-NSHDSACASA-N	314.382	1.757	0	30	DDAC	
Cc1ccccc1-n1c(N)cc(=O)n(Cc2ccccc2)c1=O	171077	MCEZTKJBLPQFLQ-UHFFFAOYSA-N	307.353	1.938	0	30	DDAC	
O=S1(=O)C[C@@H]2ON=C(c3cccc(Br)c3)[C@H]2C1	39325667	AAMNIIBHGHTALO-UWVGGRQHSA-N	316.176	1.597	0	30	DDAC	
COc1ccc(OC[C@@H](O)CNC(=O)c2ccccc2)cc1	151551	UZWAQTDFILFKGJ-AWEZNQCLSA-N	301.342	1.865	0	30	DDAC	
CC1(C)S[C@H](CNC(=O)Cc2ccccc2)N[C@H]1C(=O)O	1639580	LRWFMQCGNBOTQP-OLZOCXBDSA-N	308.403	1.240	0	30	DDAC	in-vitro
CCCC[C@H](CC)COC(=O)C[C@@](O)(CC(=O)O)C(=O)O	33986258	NWMWIZWLHXMUGJ-HZMBPMFUSA-N	304.339	1.427	0	30	DDAC	
O=C(O)C[C@H](NC(=O)c1[nH]cnc1C(=O)O)c1cccs1	88656770	BOBQNOOWWKHKPF-LURJTMIESA-N	309.303	1.115	0	30	DDAC	in-vitro
CC(C)(C)C(=O)OC[C@H]1O[C@H](O)[C@@H]2OC3(CCCCC3)O[C@H]12	96331647	QQXPEVVPGGLCMF-LPWJVIDDSA-N	314.378	1.737	0	30	DDAC	
C1CC[C@@H]2OCCOCCOCCOCCOCCO[C@H]2C1	4262189	OOTXYRWENZEKDS-HOTGVXAUSA-N	318.410	1.411	0	30	DDAC	
CN(C)CC[C@@H](c1ccccc1)N1CCN(CCCO)CC1	33884679	USISAWMUYLOBTG-SFHVURJKSA-N	305.466	1.679	0	30	DDAC	
O=C(OCCN1CCO[C@H](c2ccccc2)C1)N1CCOCC1	33895707	ZAERPGDKBCDDON-INIZCTEOSA-N	320.389	1.529	0	30	DDAC	
CCC[C@H](C(=O)O)N1C(=O)[C@H]2C[C@H]3CCCC[C@H]3N2C(=O)[C@@H]1C	96030906	GBVXUKWRYVJUFG-RYMFRWLXSA-N	322.405	1.630	0	30	DDAC	
Cc1cc2c(NS(=O)(=O)c3cn(C)cn3)cccc2nn1	157066	KNXQKDMUHRFMSK-UHFFFAOYSA-N	303.347	1.473	0	30	DDAC	
Cc1onc(-c2ccccc2)c1CN1CCS(=O)(=O)CC1	20223631	VQJUTRPSWUPDEB-UHFFFAOYSA-N	306.387	1.880	0	30	DDAC	
Cc1ccccc1-n1c(N)cc(=O)n(Cc2cccs2)c1=O	171061	CUOKDKHLBXYGCI-UHFFFAOYSA-N	313.382	2.000	0	30	DDAC	
COc1ccccc1Nc1nc(C)c(C(=O)O)cc1C(N)=O	33900059	OBPCEZTXLWURNL-UHFFFAOYSA-N	301.302	1.939	0	30	DDAC	
Nc1nc2c(C(=O)NCc3ccncc3)nnn2c2ccccc12	138834	DEYSWNVJMPYCDN-UHFFFAOYSA-N	319.328	1.185	0	30	DDAC	
CCN1C(=O)C(=Cc2ccc(O)cc2)SC1=Nn1cnnc1	1398942	KEMXKYBGSBGSHF-UHFFFAOYSA-N	315.358	1.739	0	30	DDAC	
OC(Cn1cncn1)(Cn1cncn1)c1ccc(Cl)cc1	6092761	UMGMUISFQKEOEU-UHFFFAOYSA-N	304.741	1.111	0	30	DDAC	
N[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1	19874313	NYRZHXXSNBLHEM-SNVBAGLBSA-N	319.224	1.561	0	30	DDAC	
NS(=O)(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)s1	118597182	PERAJHTYMMEXOD-UHFFFAOYSA-N	322.367	1.192	0	30	DDAC	
COc1ccccc1S(=O)(=O)N1CCN[C@H](CC(C)C)C1	208551741	OMGCTYUTAIVYSH-CYBMUJFWSA-N	312.435	1.704	0	30	DDAC	
CCOC(=O)CNc1cc(S(=O)(=O)N(C)C)ccc1C	4334809	MYLXRDYOYGOHET-UHFFFAOYSA-N	300.380	1.220	0	30	DDAC	
Cc1nnc(NC(=O)c2nn(-c3ccccc3)nc2C)s1	91007	JTTDFZPQLVUNOQ-UHFFFAOYSA-N	300.347	1.988	0	30	DDAC	
COC(=O)[C@@H]1SCCN1S(=O)(=O)c1ccc(Cl)cc1	149848	YQPUZYVCMAJOPL-JTQLQIEISA-N	321.807	1.577	0	30	DDAC	
CC(C)CC(=O)O[C@H](C(=O)O)[C@@H](OC(=O)CC(C)C)C(=O)O	141748744	WXAVPTOWEUHMLR-TXEJJXNPSA-N	318.322	1.071	0	30	DDAC	
CSCC[C@H](NS(=O)(=O)C=Cc1ccccc1)C(=O)O	6679864	SCFAIJDLVZQJNW-LBPRGKRZSA-N	315.416	1.783	0	30	DDAC	
COc1cccc2c1c(NC(=O)CSCC(=O)O)nn2C	147660	IELKZWFEYZLWRF-UHFFFAOYSA-N	309.347	1.338	0	30	DDAC	
CC(=O)OC1=C([C@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@H]12	36469911	AOIUJMXBARBXRG-GGZOMVNGSA-N	300.307	1.420	0	30	DDAC	in-vitro
O=C(N[C@H](Cc1ccc(O)c(O)c1)C(=O)O)c1ccccc1	6095793	WGTPJOPXQRPTDE-GFCCVEGCSA-N	301.298	1.524	0	30	DDAC	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CCC(=O)O	116320	LRMIGYOXHGKQNU-UHFFFAOYSA-N	311.290	1.294	0	30	DDAC	
COC(=O)[C@H](C(=O)Nc1ccccn1)c1ccc(OC)cc1	953033608	AFNDQDXDHDXHNX-AWEZNQCLSA-N	300.314	1.986	0	30	DDAC	
O[C@H]1CCCC[C@H]1NCCNc1nccc(C(F)(F)F)n1	4299459	VNNCPRMYHRGUQU-ZJUUUORDSA-N	304.316	1.800	0	30	DDAC	
COC(=O)[C@](O)(NC(=O)c1c(F)cccc1F)C(F)(F)F	3138038	ZTQDNVDKZCDTLI-SNVBAGLBSA-N	313.178	1.119	0	30	DDAC	
Cc1nc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cn1C	4297058	WJHQJVWYQRZRCX-UHFFFAOYSA-N	309.347	1.301	0	30	DDAC	
CN1C(=O)NC2(C[C@@H]3CC[C@H](C2)N3C(=O)OC(C)(C)C)C1=O	396154325	DFSWQCRUFMAAGO-WYPFBEBGSA-N	309.366	1.469	0	30	DDAC	
N[C@H](Cc1cnc(Br)c(Br)c1)C(=O)O	238600242	HNRCYASSUURMAV-ZCFIWIBFSA-N	323.972	1.561	0	30	DDAC	
O=C1C[C@]2(CCc3ccccc32)C(=O)N1CN1CCSCC1	20223566	FUTKZZHOZLQICB-KRWDZBQOSA-N	316.426	1.636	0	30	DDAC	
Cc1cc(=Nc2ccc3c(c2)c(=N)cc(C)n3C)nc(N)n1C	377829961	KMJWBVJQFGRCEB-UHFFFAOYSA-N	308.389	1.823	0	30	DDAC	
CON=C[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)OC	254407251	HTBJNJJEYXGXLW-JTQLQIEISA-N	318.251	1.609	0	30	DDAC	
CCOC(=O)Cc1cc(=O)n2nc(-c3cccs3)cc2[nH]1	100213860	UYQMRNUDGNLZKA-UHFFFAOYSA-N	303.343	1.857	0	30	DDAC	
CCOC(=O)c1cnc(COc2ccc(OC)cc2)nc1O	18191057	PPXTZZBGBSHBTI-UHFFFAOYSA-N	304.302	1.947	0	30	DDAC	
C[C@H](C(N)=S)[C@](O)(Cn1cncn1)c1cc(F)ccc1F	116786476	UWVOPVUWKIHGRF-AMIZOPFISA-N	312.345	1.366	0	30	DDAC	in-vitro
CN(C)S(=O)(=O)c1cc(C(=O)O)sc1Br	37418836	NZUYBGCSAKFWAL-UHFFFAOYSA-N	314.182	1.459	0	30	DDAC	
NC(=O)c1ccccc1NC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	247756585	WSDSLXFRXFFTAL-RBJBARPLSA-N	300.314	1.247	0	30	DDAC	
CO[C@@H]1C[C@H](OCc2ccccc2)[C@H]2CO[C@@]1(CCCO)O2	263589914	UASYWTOWCZVCLA-HZMVEIRTSA-N	308.374	1.875	0	30	DDAC	
CC[C@H](C(N)=O)C1(O)CCN([C@H]2CCc3ccccc3C2)CC1	33756030	VLEBMBYDUOAPKR-DLBZAZTESA-N	316.445	1.882	0	30	DDAC	
Cn1cnc(S(=O)(=O)Oc2ccccc2N2CCOCC2)c1	4332761	YIETXZDHTKEPAF-UHFFFAOYSA-N	323.374	1.024	0	30	DDAC	
O=S1(=O)CC[C@@H](CNCc2cccc(Br)c2)C1	37982484	WCMGMHMJMNSTKV-NSHDSACASA-N	318.236	1.973	0	30	DDAC	in-vitro
COCCOC(=O)c1nccnc1C(=O)Nc1ccccc1	4324894	CMQCJTYBEFMKQE-UHFFFAOYSA-N	301.302	1.532	0	30	DDAC	
NCC1CCN(S(=O)(=O)c2cccc3cnccc23)CC1	36296636	GGGHXDUQXRCGFD-UHFFFAOYSA-N	305.403	1.594	0	30	DDAC	
COC(=O)c1cn([C@H]2CCC[C@@]3(CCCCOC3)[C@@H]2O)nn1	536555941	VIQBEHQKSPAARX-GZBFAFLISA-N	309.366	1.338	0	30	DDAC	
CCOC(=O)[C@@H](O)c1cc(Br)c2c(c1)OCO2	50975892	ULQJLZGTTJJJLV-VIFPVBQESA-N	303.108	1.774	0	30	DDAC	
CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC(C)(C)C(=O)O	238798051	VEQFPJJCYYGOTJ-ZJUUUORDSA-N	316.398	1.905	0	30	DDAC	
O=c1oc2cccnc2n1CCS(=O)(=O)c1ccc(F)cc1	148248	DVPHZOLEDKITDZ-UHFFFAOYSA-N	322.317	1.603	0	30	DDAC	
NS(=O)(=O)c1ccc(-n2ncc3ccccc3c2=O)cc1	69794	ZDPRCKUYDKWLTJ-UHFFFAOYSA-N	301.327	1.033	0	30	DDAC	
NOCCOCCOCCNC(=O)O[C@@H]1CC/C=C/CCC1	2265339978	CCSDNWMMSWOXRM-VSZDKKFSSA-N	316.398	1.525	0	30	DDAC	
CCOC(=O)C1(c2ccccc2)CCN(CCC(N)=O)CC1	1096	IXZCNCWEDOHVLK-UHFFFAOYSA-N	304.390	1.459	0	30	DDAC	in-man
Cc1cc(C)c2c(n1)sc1c(=O)n(CC[C@H](O)CO)cnc12	113454728	UREFCOHUKYVLFL-JTQLQIEISA-N	319.386	1.366	0	30	DDAC	
CCOC[C@H](CNC(=O)Nc1ccccc1)N1CCOCC1	33890288	IXCULUSBOMOMHC-HNNXBMFYSA-N	307.394	1.545	0	30	DDAC	
CSCC[C@@H](NC(C)=O)C(=O)Oc1ccc(NC(C)=O)cc1	4214357	GDRGOYFISYGSHQ-CQSZACIVSA-N	324.402	1.808	0	30	DDAC	in-man
CN(C)S(=O)(=O)n1cc(C(=O)C(F)(F)F)c2cccnc21	79033914	JSRJERVEBLBDNL-UHFFFAOYSA-N	321.280	1.436	0	30	DDAC	
CNC(=O)NC(=O)CSc1nnc2sc3ccccc3n12	160121	HTVWUZFRUTZOPP-UHFFFAOYSA-N	321.387	1.492	0	30	DDAC	
O=c1[nH]nc(Br)c(=O)n1Cc1ccc(Cl)cc1	149866141	QXQHQHWAQRSNRF-UHFFFAOYSA-N	316.542	1.396	0	30	DDAC	
COC(=O)C(=O)N1CCCC[C@@H]1C(=O)OCc1ccccc1	21985181	QYASEGMHWOQZSU-CYBMUJFWSA-N	305.330	1.284	0	30	DDAC	
O=C(O)C[C@H](NC(=O)c1ccc(Br)cc1)C(=O)O	33670978	DDMOVIDQOMNARB-QMMMGPOBSA-N	316.107	1.107	0	30	DDAC	
O=C1CSC2(CCN(C[C@H]3COc4ccccc4O3)CC2)N1	3643980	ZOSVJIBPKHDKBK-LBPRGKRZSA-N	320.414	1.482	0	30	DDAC	
O=C(O)C(F)(F)S(=O)(=O)c1cccc(Br)c1	88099687	ZCQBOLPTVXZWGW-UHFFFAOYSA-N	315.091	1.900	0	30	DDAC	
O=C1[C@@H]2ON3CCCC[C@H]3[C@H]2C(=O)N1c1ccc(Cl)cc1	229861470	DCKWXMCHZLHISR-YNEHKIRRSA-N	306.749	1.998	0	30	DDAC	
O=c1c2ccccc2ncn1NS(=O)(=O)c1ccccc1	3642156	IGHDYCHWQZQFGZ-UHFFFAOYSA-N	301.327	1.329	0	30	DDAC	
CCOC(=S)NS(=O)(=O)c1cccc(OC(C)=O)c1	299754692	HJSVXSMSANRMLK-UHFFFAOYSA-N	303.361	1.212	0	30	DDAC	
CSC[C@H](O)COc1cccc2oc(C(=O)O)cc(=O)c12	84757309	CMPCNRFIRDPVAN-MRVPVSSYSA-N	310.327	1.594	0	30	DDAC	in-man
CC(C)(CC(=O)O)CC(=O)N1CCN(c2ncccn2)CC1	157790	XTRHXSWVHXVFSR-UHFFFAOYSA-N	306.366	1.016	0	30	DDAC	
CCOP(=O)(OCC)[C@]1(c2ccc(C)cc2)N[C@H]1C(N)=O	32142242	KXXFEMLWJVKBLT-JSGCOSHPSA-N	312.306	1.871	0	30	DDAC	
S=C(NCCc1ccccn1)NN1[C@@H]2CS[C@@H]1CS2	100220188	XPXDSENBLIPMNM-PHIMTYICSA-N	312.489	1.451	0	30	DDAC	
O=C1NCCN(C(=O)OCc2ccccc2)[C@@H]1c1ccccn1	953103644	IOJPZMIIMVCECF-OAHLLOKOSA-N	311.341	1.891	0	30	DDAC	
CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NC(C)(C)C(=O)O	238296920	VEQFPJJCYYGOTJ-VHSXEESVSA-N	316.398	1.905	0	30	DDAC	
O=S(=O)(Cc1ccc(F)cc1)Cc1noc(-c2ccno2)n1	114308	GONGNZAWGOLVSC-UHFFFAOYSA-N	323.305	1.979	0	30	DDAC	
CC(C)(C)OC(=O)N[C@@H](C[C@@H](F)CO)C(=O)OC(C)(C)C	2265384877	BMYHLKPOXAXLGF-ZJUUUORDSA-N	307.362	1.942	0	30	DDAC	
CC(C)(C)OC(=O)N1CC(c2ncc(S(C)(=O)=O)cn2)C1	2265384936	IKSPGKLVVSPCFS-UHFFFAOYSA-N	313.379	1.214	0	30	DDAC	
COC(=O)CSCC(=O)Nc1ccsc1C(=O)OC	2154519	CZXFJAFDGQFIOI-UHFFFAOYSA-N	303.361	1.379	0	30	DDAC	
O=C(O)c1ccccc1C(=O)N1CCN(c2ncccn2)CC1	157237	ZBSXVCICMBDFDT-UHFFFAOYSA-N	312.329	1.137	0	30	DDAC	
O=C1C(=Cc2ccc(-n3cncn3)cc2)N=C2SCCCN12	2265276310	QTFUGYCXGIYBDU-UHFFFAOYSA-N	311.370	1.943	0	30	DDAC	
COC(=O)c1cn2c(I)cnc2s1	95943579	VUFXVSOUPSXEJQ-UHFFFAOYSA-N	308.100	1.787	0	30	DDAC	
CC(C)(C)OC(=O)N1CC=C(B(O)OC(C)(C)C(C)(C)O)C1	200335470	MTLTVEQWTOYWAE-UHFFFAOYSA-N	313.203	1.749	0	30	DDAC	
C[C@@H]1CCCN(C(=O)Cn2nnc3c2CCCC3)[C@@H]1CCN	1576699406	VUDXIBHFEPRDDM-TZMCWYRMSA-N	305.426	1.133	0	30	DDAC	
CCOC(=O)[C@H](N)Cc1ccc(I)cc1	83849674	JPGZZQSPPYTPOG-SNVBAGLBSA-N	319.142	1.724	0	30	DDAC	
CCN(CCN1C(=O)CCC1=O)c1cccc(NC(C)=O)c1	173621	QNRQNXKUSKBAET-UHFFFAOYSA-N	303.362	1.620	0	30	DDAC	
CO[C@@H]1O[C@@H]2COC(C)(C)O[C@@H]2[C@H]1OC(=O)c1ccccc1	1708316	YGSMVOHGILASOG-QVHKTLOISA-N	308.330	1.735	0	30	DDAC	
CC(C)(O)C(C)(C)OB(O)c1ccc(Br)cc1	200321757	ZDLYZNWRIFUWOG-UHFFFAOYSA-N	300.989	1.703	0	30	DDAC	
CC(C)(C)OC(=O)N1CC(n2ncc(Br)n2)C1	2265360065	RDEIQGHXUWUZNM-UHFFFAOYSA-N	303.160	1.832	0	30	DDAC	
COc1ccc(Br)c(C(=O)NC(C)(C)CO)c1	99532	YXLYUMKNPBVOKB-UHFFFAOYSA-N	302.168	1.958	0	30	DDAC	
NS(=O)(=O)c1c(Cl)cc(C(=O)O)cc1Br	950757368	XMFIBYDOWZDMST-UHFFFAOYSA-N	314.544	1.448	0	30	DDAC	
CCOC(=O)[C@@H]1[C@H]2C[C@@H]([C@H](O)C2)N1C(=O)OCc1ccccc1	953019047	SRKVBINFAJBQLV-XQLPTFJDSA-N	319.357	1.710	0	30	DDAC	
CCOP(=O)(OCC)[C@]1(c2ccc(C)cc2)N[C@@H]1C(N)=O	32142237	KXXFEMLWJVKBLT-OCCSQVGLSA-N	312.306	1.871	0	30	DDAC	
C[C@]12C[C@@H](O)[C@H]3[C@@H]([C@H](O)C=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O	39095155	CQUBIKORFIDREA-RBNPYNHYSA-N	320.429	1.821	0	30	DDAC	
CO[C@@H]1C[C@@H](OCc2ccccc2)[C@H]2CO[C@@]1(CCCO)O2	263589916	UASYWTOWCZVCLA-VQHPVUNQSA-N	308.374	1.875	0	30	DDAC	
NC(=O)c1ccccc1NC(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2	100393992	WSDSLXFRXFFTAL-VDUILEQBSA-N	300.314	1.247	0	30	DDAC	
CC(C)(C)c1onc(OC[P@](=O)(O)ON)c1CCC(=O)O	2265362047	KMZLBPMVVZWLNJ-UHFFFAOYSA-N	322.254	1.401	0	30	DDAC	
NC(=O)c1ccccc1NC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	247756588	WSDSLXFRXFFTAL-WTTBSCSTSA-N	300.314	1.247	0	30	DDAC	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(-c2ccccn2)s1	4307557	GGXCROHYZYIVMF-SNVBAGLBSA-N	322.411	1.727	0	30	DDAC	
O=C(O)CN1C[C@H](c2ccc(Br)cc2)OCC1=O	503841305	BCMBDCGADKHSLI-SNVBAGLBSA-N	314.135	1.434	0	30	DDAC	
Cc1onc(C(=O)C=CN(C)C)c1C(=O)Nc1nccs1	33919479	OAEZBRZLHVOXMN-UHFFFAOYSA-N	306.347	1.950	0	30	DDAC	
COc1cc(NC(=O)CC(=O)C(=O)O)c(OC)cc1Cl	141947353	PKAJCYZCISEVAB-UHFFFAOYSA-N	301.682	1.340	0	30	DDAC	
COC(=O)c1cn(Cc2cc(OC)ccc2OC)cc(F)c1=O	117538	YWRRHRJCTIJLDR-UHFFFAOYSA-N	321.304	1.840	0	30	DDAC	
C[C@@H]1CC[C@@H](Nc2nc(NC(C)(C)C)ncc2C(N)=O)C[C@H]1O	145926216	QBBRJRLJWXRSHQ-CKYFFXLPSA-N	321.425	1.747	0	30	DDAC	
COC(CN(C)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)OC	15042296	VTDJPPJIWUFREA-NSHDSACASA-N	316.398	1.463	0	30	DDAC	
COc1cc(F)c(B(O)OC(C)(C)C(C)(C)O)cc1OC	200320167	JUMQSXPGHTXMCN-UHFFFAOYSA-N	300.135	1.097	0	30	DDAC	
CCN1CCC[C@@H]1CNC(=O)c1cc2nn[nH]c2cc1OC	33940648	LJLFHCVDIPAFIU-SNVBAGLBSA-N	303.366	1.181	0	30	DDAC	
CC(C)S(=O)(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)O	232899392	NNBOIUFPBDCRGJ-SECBINFHSA-N	309.384	1.178	0	30	DDAC	
CN(c1cc(C(F)(F)F)ccn1)N1C(=O)CSCC1=O	109772	KANFNXFARUZYKJ-UHFFFAOYSA-N	305.281	1.554	0	30	DDAC	
CC(=O)O[C@@H](CSC(C)=O)[C@H](CSC(C)=O)OC(C)=O	5166305	ZAXMKKSKBGKALJ-RYUDHWBXSA-N	322.404	1.409	0	30	DDAC	
CC(C)(O)C(C)(C)OB(O)c1cccnc1OCC(F)(F)F	200308341	YPOSHEASJQBWJY-UHFFFAOYSA-N	321.104	1.276	0	30	DDAC	
CC(C)(O)C(C)(C)OB(O)c1cc(Br)cnc1F	199347287	ZEGKENBZLXJFGQ-UHFFFAOYSA-N	319.967	1.237	0	30	DDAC	
NS(=O)(=O)c1cc(I)ccc1Cl	98210007	ZVZMGKSBFBJPNR-UHFFFAOYSA-N	317.535	1.592	0	30	DDAC	in-vitro
CC(C)(CC(=O)O)CC(=O)Nc1ccc(S(N)(=O)=O)cc1	147851	DISLTXDZVMIFHG-UHFFFAOYSA-N	314.363	1.164	0	30	DDAC	
CC(=O)O[C@H](C)[C@@H](C(=O)O)N(C)C(=O)OCc1ccccc1	149340712	UXIJGGUEBSTMKX-MFKMUULPSA-N	309.318	1.660	0	30	DDAC	
Cc1ccc(F)cc1S(=O)(=O)N[C@@H]1CCCCNC1=O	1034448	PHDRRBAVPFTMLS-LLVKDONJSA-N	300.355	1.081	0	30	DDAC	
C[C@](N)(Cc1ccc(O)c(I)c1)C(=O)O	6067215	KPOIUSXAPUHQNA-JTQLQIEISA-N	321.114	1.341	0	30	DDAC	
NC(=O)Cc1c(O)cc(Br)c(O)c1Br	13450149	BHEWOVAUPJXEIP-UHFFFAOYSA-N	324.956	1.651	0	30	DDAC	biogenic
CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1c1cn(C)cn1	396491769	NSXSCMZZCNHHDT-RYUDHWBXSA-N	323.393	1.934	0	30	DDAC	
CC1CCN(C(=O)C(=O)NCc2ccc(CN)cc2F)CC1	653223623	UQMKBYUVNGTQPF-UHFFFAOYSA-N	307.369	1.159	0	30	DDAC	
CC1=CC(=O)[C@@]2(C)[C@@H]1CC(=O)[C@@]1(C)[C@H]3C(=O)O[C@H]([C@@H]3C)[C@H](O)[C@@H]21	390835469	WDYBZQLVYRBSPT-YXMKNUKASA-N	318.369	1.285	0	30	DDAC	
CCOC(=O)c1cc(-c2csc(CS(C)(=O)=O)n2)on1	123723	ZONYECNPTWHOJT-UHFFFAOYSA-N	316.360	1.519	0	30	DDAC	
CCOC(=O)[C@@]12CCCN(C(=O)OC(C)(C)C)C[C@H]1CNC2	381732509	ZLOQUTOOZGRYOE-MLGOLLRUSA-N	312.410	1.786	0	30	DDAC	
O=C1[C@@H]2ON3CCCC[C@@H]3[C@H]2C(=O)N1c1ccc(Cl)cc1	254628676	DCKWXMCHZLHISR-JHJVBQTASA-N	306.749	1.998	0	30	DDAC	
Cc1nnc(Cc2cccc(B(O)OC(C)(C)C(C)(C)O)c2)o1	2265356105	YEIVVIBCYFIDJT-UHFFFAOYSA-N	318.182	1.222	0	30	DDAC	
CCn1c(=O)c(NC(C)=O)c(N)n(CC2CCCCC2)c1=O	39125344	JKWXEUKYUFGCCB-UHFFFAOYSA-N	308.382	1.151	0	30	DDAC	
COC(=O)c1cnc(N2CCSCC2)nc1C(F)(F)F	82314	AEXQZDTTXJSJMQ-UHFFFAOYSA-N	307.297	1.835	0	30	DDAC	
COC(OC)[C@@H](C)NC(=O)NC(=O)c1ccccc1Cl	2161629	QUWUEEZXYWPDDS-MRVPVSSYSA-N	300.742	1.787	0	30	DDAC	
Cc1nn(C)c(N2CCN(C(=O)OC(C)(C)C)CC2)c1CN	230019221	SDUSUDNDFMYELH-UHFFFAOYSA-N	309.414	1.244	0	30	DDAC	
Cc1noc(C)c1C(=O)N1CCN(C(=O)c2ccco2)CC1	156237	KJXHULPKUJNFTH-UHFFFAOYSA-N	303.318	1.483	0	30	DDAC	
CC(C)(C)OC(=O)N1CC[C@@]2(C=Cn3cnnc32)C[C@H]1C(=O)O	2265369640	UTDAVHCCTURURR-BONVTDFDSA-N	320.349	1.484	0	30	DDAC	
COc1ccc(C(=O)NC(=O)c2ccccc2O)cc1OC	157593	SZRZNODOYBPILO-UHFFFAOYSA-N	301.298	1.980	0	30	DDAC	
CC(=O)c1ccc(C(=O)NCC(=O)NCC(F)(F)F)c(C)c1	1857792948	GMTVFAMIADEVIX-UHFFFAOYSA-N	316.279	1.606	0	30	DDAC	
CCOC(=O)c1cccc(B(O)OC(C)(C)C(C)(C)O)c1C	2265362181	ZAXNPLNHKXVKTD-UHFFFAOYSA-N	308.183	1.425	0	30	DDAC	
CN(C)c1cnn(-c2cnc3ccccc3n2)c(=O)c1Cl	111691	ACJQBKZOHIGLDE-UHFFFAOYSA-N	301.737	1.895	0	30	DDAC	
CN(C)CCN(C)S(=O)(=O)c1ccc(Br)cc1	107062800	YIRNVFBPTRJPOE-UHFFFAOYSA-N	321.240	1.631	0	30	DDAC	
O=C(O)[C@@H]1C[C@@H]2CCN(C(=O)OCc3ccccc3)C[C@H]2O1	91303065	YDYLAUXUHIXCDN-MELADBBJSA-N	305.330	1.887	0	30	DDAC	
CC(C)(C)OC(=O)N1CCC(N2C(=O)N[C@@H]3CNCC[C@@H]32)CC1	299805198	CLSSHGGBDWCHLA-OLZOCXBDSA-N	324.425	1.142	0	30	DDAC	
COC(OC)[C@H](C)NC(=O)NC(=O)c1c(F)cccc1F	2161625	FJQWWIAGSUSEOO-ZETCQYMHSA-N	302.277	1.412	0	30	DDAC	
COC(=O)C[C@H](N)c1cccc(I)c1	95766839	CVDZJJLQZNVUKQ-VIFPVBQESA-N	305.115	1.854	0	30	DDAC	
O=C(N[C@H]1CCS(=O)(=O)C1)c1c(Cl)cccc1Cl	4300087	ROKGPFZHNWCUQF-ZETCQYMHSA-N	308.186	1.910	0	30	DDAC	
O=C(O)C1CC(O)(c2ccc(I)cc2)C1	2265364130	FIITXCSEPQBGKC-UHFFFAOYSA-N	318.110	1.973	0	30	DDAC	
CC(C)(C)OC(=O)N[C@H]1CCS(=O)(=O)C2(CC(CN)C2)C1	725270406	MICOFRRTIVFDLT-CVZZAPKMSA-N	318.439	1.196	0	30	DDAC	
CC(C)(O)C(C)(C)OB(O)c1ccc(CC(F)(F)F)nc1	205903367	CSIXEJOXVSFKDE-UHFFFAOYSA-N	305.105	1.440	0	30	DDAC	
CC(C)(C)OC(=O)N1CC(=O)N[C@H](c2ccccc2)[C@H]1C(=O)O	1554770403	LBMFCDAZAJTRAE-OLZOCXBDSA-N	320.345	1.548	0	30	DDAC	
NC1=NONC1=C(N=O)Nc1ccc(F)c(Br)c1	2265328735	RCJDNAOGHAESPC-UHFFFAOYSA-N	316.090	1.743	0	30	DDAC	
CC(C)(C)OC(=O)N1CCC2(CC1)COC[C@@H](CC(=O)O)O2	757138282	SAJXZHBSCJTQES-LLVKDONJSA-N	315.366	1.646	0	30	DDAC	
Cc1ccc(S(=O)(=O)[N@@]2[C@@H]3C=C[C@H]4OC(C)(C)O[C@H]4[C@@H]32)cc1	2265351922	NTHBOJAPHJLTFQ-IETPZCKNSA-N	321.398	1.826	0	30	DDAC	
CCOC(=O)[C@@]1(F)CNCC12CN(C(=O)OC(C)(C)C)C2	1535642235	BBQOUXJGAUKQBI-AWEZNQCLSA-N	302.346	1.098	0	30	DDAC	
O=C(O)[C@@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)NCc1cccc(Cl)c1	215700258	JPDAVWLFAHZXJL-FVCCEPFGSA-N	307.733	1.610	0	30	DDAC	
CCOC(CNC(=O)c1cc(Br)c[nH]1)OCC	93447867	ZUXLYBDYZOJPLY-UHFFFAOYSA-N	305.172	1.906	0	30	DDAC	
CC(C)(O)C(C)(C)OB(O)c1ccc(CN2CCCCC2)cc1	200325733	XZCXNIDLOAMWIP-UHFFFAOYSA-N	319.254	1.926	0	30	DDAC	
CN1CCC2=C[C@H](O)[C@H]3OC(=O)c4cc5c(cc4[C@H]3[C@@H]21)OCO5	53276060	DGQPIOQRPAGNGB-DANNLKNASA-N	315.325	1.043	0	30	DDAC	biogenic,in-vitro
C[C@H](O)[C@@H](Nc1ccccc1CC(=O)OC(C)(C)C)C(=O)O	88506	VCESZMABSRMDDJ-IINYFYTJSA-N	309.362	1.817	0	30	DDAC	
O=C(O)c1cn(S(=O)(=O)c2ccccc2)c2ncccc12	59333667	RQSVFGBNWQDWIN-UHFFFAOYSA-N	302.311	1.972	0	30	DDAC	
NC[C@@H](NC(=O)c1cccc(-n2cncn2)c1)C1CCCCC1	237803165	JORRZFLFKVGSLV-MRXNPFEDSA-N	313.405	1.905	0	30	DDAC	
O=C(OCc1ccccc1)N1CCC(N2CCNCC2=O)CC1	224590158	ZJPRNEZWJYWAPM-UHFFFAOYSA-N	317.389	1.219	0	30	DDAC	
O=C(O)c1ccc(OS(=O)(=O)c2ccccc2)cc1C(=O)O	33604844	HOWKEJQAUVTCTI-UHFFFAOYSA-N	322.294	1.851	0	30	DDAC	
Cc1csc(NC(=O)CSc2nnc3ncccn23)n1	1365415	WPNNVJBDWXBKKB-UHFFFAOYSA-N	306.376	1.620	0	30	DDAC	
O=C(O)C1[C@H]2CNC[C@H]1CN(C(=O)OCc1ccccc1)C2	309638644	AYWFKTHYLXRMOV-STQMWFEESA-N	304.346	1.175	0	30	DDAC	
O=C(OCCN1CCO[C@@H](c2ccccc2)C1)N1CCOCC1	33895708	ZAERPGDKBCDDON-MRXNPFEDSA-N	320.389	1.529	0	30	DDAC	
N[C@H](CNC(=O)C1(n2cnnn2)CCCCC1)c1ccccc1	653049154	WRRJZTBIOVTFFZ-CQSZACIVSA-N	314.393	1.149	0	30	DDAC	
CNC(=S)N(C)NC(=S)Nc1ccc(OC)c(OC)c1	172763	XUNZKVHJKWINAD-UHFFFAOYSA-N	314.436	1.341	0	30	DDAC	
COC(=O)C(SC(=S)N(C)C)SC(=S)N(C)C	5688745	JBYHBIUXSCRTHZ-UHFFFAOYSA-N	312.507	1.645	0	30	DDAC	
CC(C)(C)OC(=O)N1CCC(N2C(=O)N[C@@H]3CNCC[C@H]32)CC1	299805197	CLSSHGGBDWCHLA-CHWSQXEVSA-N	324.425	1.142	0	30	DDAC	
CN1C(=O)C[C@H](C(=O)O)[C@@H]1c1cnn(-c2ccc(F)cc2)c1	216654911	GEZFVZUKDUGFQS-JSGCOSHPSA-N	303.293	1.615	0	30	DDAC	
CNc1cc(Nc2cc(C)cc(C)c2)nn2c(C(N)=O)cnc12	584905437	SNVFFECYFQEWTL-UHFFFAOYSA-N	310.361	2.230	0	30	DDAC	in-vitro
COC(=O)[C@@H]1CNC[C@H]1C1CCN(C(=O)OC(C)(C)C)CC1	757185963	CEOWTEUDRUKGFN-QWHCGFSZSA-N	312.410	1.642	0	30	DDAC	
CO[C@H](C)[C@](O)(C(=O)OCc1ccn2c1[C@@H](O)CC2)C(C)C	5442719	KYSOVPPHGLNVRV-FFSVYQOJSA-N	311.378	1.390	0	30	DDAC	
CCOc1cccc([C@@H]2CC(=O)Nc3[nH]c(=N)nc(O)c32)c1	2265385404	TWKAVZWBDFFCEU-JTQLQIEISA-N	300.318	1.468	0	30	DDAC	
CCCn1c(=O)n2c(-c3ccccc3N)nnc2c2c1ncn2C	33900252	GIROFKHYVQPUGV-UHFFFAOYSA-N	323.360	1.437	0	30	DDAC	
CSc1nsc(SC)c1C(=O)NN1CCOCC1	147072	IJIJCFPVOTWDEA-UHFFFAOYSA-N	305.450	1.564	0	30	DDAC	
O=S(=O)(O)c1cc(S(=O)(=O)O)c2ccc(O)cc2c1	147719238	FDVUQFBYRBEWHJ-UHFFFAOYSA-N	304.301	1.039	0	30	DDAC	
CCOC(=O)c1cnn(-c2ccc(Br)cn2)c1N	87846756	XQIAOFNLOSZVBJ-UHFFFAOYSA-N	311.139	1.789	0	30	DDAC	in-vitro
CCOC(=O)c1c[nH]n(-c2ccc(C(F)(F)F)cn2)c1=N	100219269	KRRRGDWVDGZWES-UHFFFAOYSA-N	300.240	1.875	0	30	DDAC	
COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@H]3[C@H]1O)OCO4	899989	YMNCVRSYJBNGLD-BZSNNMDCSA-N	315.369	1.794	0	30	DDAC	biogenic
O=S(=O)(O)c1ccc2c(S(=O)(=O)O)ccc(O)c2c1	80864751	SSOSFVFQZIRNQG-UHFFFAOYSA-N	304.301	1.039	0	30	DDAC	
CCOC(=O)c1cc(Br)cc(S(N)(=O)=O)c1	82634837	ATIAFQXCJHCQIQ-UHFFFAOYSA-N	308.153	1.273	0	30	DDAC	in-vitro
Cc1ccc(S(=O)(=O)NC(=O)N=c2sccn2C)cc1	254402389	BMGYZSQSASXYTH-UHFFFAOYSA-N	311.388	1.394	0	30	DDAC	
CCOC(=O)c1cc2n(n1)CCN(C(=O)OC(C)(C)C)C2=O	498050781	QMLVUJBIVYLQIG-UHFFFAOYSA-N	309.322	1.451	0	30	DDAC	
COC(=O)[C@H]1[C@@H](C(=O)O)CCCN1C(=O)OCc1ccccc1	261218988	KHLUPILDQJWPLQ-QWHCGFSZSA-N	321.329	1.661	0	30	DDAC	
CC(C)OCCn1c(CCN)nc2cc3c(cc21)OCCO3	2265385685	DHQYPKFJMYNEIS-UHFFFAOYSA-N	305.378	1.734	0	30	DDAC	
O=C1NCCCC[C@H]1NS(=O)(=O)c1cccc2ccccc12	1034452	PGKXSVGXGWQQFC-CQSZACIVSA-N	318.398	1.787	0	30	DDAC	
C[C@]12CO[C@]([C@@H](CO)NC(=O)OCc3ccccc3)(OC1)OC2	2265347455	XTZJPDHTFJRYOD-BMFZPTHFSA-N	323.345	1.011	0	30	DDAC	
CCOC(=O)C(=CNc1ccsc1C(N)=O)C(=O)OCC	3179863	SLGPAYUGWSQPGJ-UHFFFAOYSA-N	312.347	1.269	0	30	DDAC	
CC(C)(C)c1noc(C(N2CCOCC2)N2CCOCC2)n1	95347915	LUSUDVPCQFSPFQ-UHFFFAOYSA-N	310.398	1.030	0	30	DDAC	in-vitro
COC(=O)[C@H](NC(=O)c1ccc(Cl)cc1Cl)[C@@H](C)O	95347921	AXVORJNIOQXCJY-LHLIQPBNSA-N	306.145	1.646	0	30	DDAC	
CS(=O)(=O)N1CCN(c2c(Cl)cncc2Cl)CC1	20230341	YJDQUMRDNONCPQ-UHFFFAOYSA-N	310.206	1.470	0	30	DDAC	
O=C(NCCN1CCOCC1)c1cc2ccccc2cc1O	33637830	VWWOEFGPFRRRQO-UHFFFAOYSA-N	300.358	1.607	0	30	DDAC	
NS(=O)(=O)c1ccc(Br)cc1OC(F)(F)F	36532592	BULOZZLPZKWYCR-UHFFFAOYSA-N	320.086	1.995	0	30	DDAC	
CCOC(=O)[C@](O)(NC(=O)c1ccc(OC)cc1)C(F)(F)F	4336750	VUIXPTAKIDVVDB-GFCCVEGCSA-N	321.251	1.239	0	30	DDAC	
CCOC(=O)[C@@H]1C[C@@H](N=[N+]=[N-])[C@H](O)[C@@H]1NC(=O)OC(C)(C)C	32099081	OQBGDQJMLWENBU-KYXWUPHJSA-N	314.342	1.503	0	30	DDAC	
C1CC[C@H]2OCCOCCOCCOCCOCCO[C@@H]2C1	4262186	OOTXYRWENZEKDS-HZPDHXFCSA-N	318.410	1.411	0	30	DDAC	
CC(C)(C)OC(=O)C[C@@H](NC(=O)OCc1ccccc1)C(N)=O	3127677	XOODKAAXKXHLBN-GFCCVEGCSA-N	322.361	1.499	0	30	DDAC	
CCCC[C@@H](CC)COC(=O)C[C@](O)(CC(=O)O)C(=O)O	33986259	NWMWIZWLHXMUGJ-QMTHXVAHSA-N	304.339	1.427	0	30	DDAC	
CN1C(=O)SC(=CN2CCN(c3ccccc3)CC2)C1=O	2265276379	GTFJLAOSNBZTFO-UHFFFAOYSA-N	303.387	1.975	0	30	DDAC	
CSCC[C@H](NC(C)=O)C(=O)Oc1ccc(NC(C)=O)cc1	33650038	GDRGOYFISYGSHQ-AWEZNQCLSA-N	324.402	1.808	0	30	DDAC	in-man
CC(C)(C)OC[C@H](NSc1ncccc1[N+](=O)[O-])C(=O)O	238791305	ISWJXPIBTMZXAA-QMMMGPOBSA-N	315.351	1.855	0	30	DDAC	
CC(C)(C)OC(=O)N[C@H](CCC(=O)N1CCCCC1)C(=O)O	148955335	WJMYMQGGFFEBPP-LLVKDONJSA-N	314.382	1.757	0	30	DDAC	
CCOC(=O)COc1ccc(/C=C2\SC(=N)NC2=O)cc1	15056626	XEMPENIBIKWELD-XFFZJAGNSA-N	306.343	1.767	0	30	DDAC	
CC(=O)OCCC(Cl)(Cl)C(OC(C)=O)OC(C)=O	2512194	PRCAGFHSFZDMCU-UHFFFAOYSA-N	301.122	1.566	0	30	DDAC	
Cc1nc(C(F)(F)F)ccc1C(=O)N[C@@H]1CCCCNC1=O	153527	OJPSDQRCEUUJRV-SNVBAGLBSA-N	315.295	1.807	0	30	DDAC	
CN1[C@H]2CC[C@@H]1C[C@H](NC(=O)n1c(=O)[nH]c3ccccc31)C2	100090217	RWXRJSRJIITQAK-ZSBIGDGJSA-N	300.362	1.513	0	30	DDAC	in-man
N[C@@H]1C[C@H](NC(=O)c2ccc3c(c2)OCCCO3)C12CCC2	1580166768	YFZZOUSYODKFLX-CABCVRRESA-N	302.374	1.848	0	30	DDAC	
Nc1cc(=O)n(Cc2ccccc2)c(=O)n1-c1cccc(F)c1	170898	NSHLCCNEAOONNZ-UHFFFAOYSA-N	311.316	1.769	0	30	DDAC	
Cn1c(=O)c2cnc(-c3ccccc3Cl)nc2n(C)c1=O	103228	WZFJQFXDRSRRBQ-UHFFFAOYSA-N	302.721	1.348	0	30	DDAC	
COC(=O)[C@@](O)(NC(=O)c1ccccc1Cl)C(F)(F)F	4343699	AJQWJDCMHPLOSU-JTQLQIEISA-N	311.643	1.494	0	30	DDAC	
CSCO[C@H]1[C@@H]([C@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@H]12	139997637	VLVJYRRMLOEHDT-RMPHRYRLSA-N	320.407	1.720	0	30	DDAC	
Brc1cnc2n[nH]c(I)c2n1	206061499	QKAKABOWOSANSK-UHFFFAOYSA-N	324.907	1.720	0	30	DDAC	in-vitro
Nc1ncc(/C=C/CNC(=O)c2cc(Br)c[nH]2)[nH]1	5116960	KHJREOQCERRAME-OWOJBTEDSA-N	310.155	1.526	0	30	DDAC	
CS(=O)(=O)NC(=O)CSc1ccncc1-c1cccnc1	1848349939	GIDARSLNULHKMM-UHFFFAOYSA-N	323.399	1.312	0	30	DDAC	
Nc1ccc(C(=O)Nc2ccc(N)c(S(=O)(=O)O)c2)cc1	34120383	IMNITWVXWBKEMO-UHFFFAOYSA-N	307.331	1.350	0	30	DDAC	
O=C(NCCNc1nccc(C(F)(F)F)n1)c1ccco1	4299497	NTGBARSKCYYAHY-UHFFFAOYSA-N	300.240	1.930	0	30	DDAC	
COC(=O)Cc1nc(NC(=O)[C@@H]2CC[C@H]2C(=O)O)sc1C	117985	RLOIEFASBYYMOH-HTQZYQBOSA-N	312.347	1.216	0	30	DDAC	
O=C(O)[C@@H]1CCC(=O)N1S(=O)(=O)c1cccc2ccccc12	38611978	CJHLTELXCRYESZ-LBPRGKRZSA-N	319.338	1.604	0	30	DDAC	
Cc1nc(-c2cnccn2)sc1C(=O)N1CCN(C)CC1	20421686	COAQFMPICQMFLK-UHFFFAOYSA-N	303.391	1.296	0	30	DDAC	
CC(C)(C)OC(=O)N1CCC(S(=O)(=O)NC2CC2)CC1	888084717	GPBVXBXQIGIXSU-UHFFFAOYSA-N	304.412	1.468	0	30	DDAC	
COC(=O)[C@H]1C[C@@H](CCC(=O)O)CN1C(=O)OC(C)(C)C	238336855	NMFRPSRYHGETSC-NXEZZACHSA-N	301.339	1.650	0	30	DDAC	
C[C@H](O)[C@H](Nc1ccccc1CC(=O)OC(C)(C)C)C(=O)O	88504	VCESZMABSRMDDJ-HZMBPMFUSA-N	309.362	1.817	0	30	DDAC	
NC[C@H](NC(=O)c1cccc(-n2cncn2)c1)C1CCCCC1	237926061	JORRZFLFKVGSLV-INIZCTEOSA-N	313.405	1.905	0	30	DDAC	
Cn1cc(CN2CC[C@@H](NC(=O)OC(C)(C)C)C2)c(C(=O)O)n1	675050477	KEXIOTKPJWOGGX-LLVKDONJSA-N	324.381	1.217	0	30	DDAC	
CCOC(=O)C[C@H](O)c1ccc([C@H](O)CC(=O)OCC)cc1	5855759	YQKIPPOWPUMQJF-OKILXGFUSA-N	310.346	1.660	0	30	DDAC	
Cn1c(=O)c2c(nc(Oc3ccccc3Cl)n2C)n(C)c1=O	159306	SHJUDSNNSVCGAB-UHFFFAOYSA-N	320.736	1.416	0	30	DDAC	
COC(=O)c1csc(S(=O)(=O)N2CCCCC2)c1OC	169665	OXOILZIULWKSHB-UHFFFAOYSA-N	319.404	1.718	0	30	DDAC	
Nc1ncnc(Nc2ccc(I)cc2)n1	89487	FRVVKSYUXJHPBQ-UHFFFAOYSA-N	313.102	1.802	0	30	DDAC	
O=C(O)C[C@H]1SC(=Nn2cnnc2)N(c2ccccc2)C1=O	254406578	XQXSCXSMMYCMII-SNVBAGLBSA-N	317.330	1.021	0	30	DDAC	
CS(=O)(=O)c1ccc(CN2CCC3(CCNCC3)C2=O)cc1	95937478	BWAZQDWVHOTIJV-UHFFFAOYSA-N	322.430	1.192	0	30	DDAC	
CCn1nnnc1SCC(=O)NC1Cc2ccccc2C1	171451	NLZVOCBBGWPUJX-UHFFFAOYSA-N	303.391	1.069	0	30	DDAC	
Clc1cccc(Cl)c1Cn1nnc(N2CCOCC2)n1	88884	XWZCXBKXFFEOTD-UHFFFAOYSA-N	314.176	1.865	0	30	DDAC	
O=C(O)CSCC(=O)Nc1ccc(-c2csnn2)cc1	106644	GADODXDIAINKIX-UHFFFAOYSA-N	309.372	1.961	0	30	DDAC	
NCc1ccc(CNC(=O)CN2CCCCCCC2=O)c(F)c1	653225468	YJCJOWCISNRSBC-UHFFFAOYSA-N	321.396	1.693	0	30	DDAC	
Nc1cc(S(=O)(=O)O)cc(NC(=O)c2ccccc2)c1O	33608773	CUQJYQHDIVIFIF-UHFFFAOYSA-N	308.315	1.473	0	30	DDAC	
COC(=O)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)[C@@H](C)O	95347919	AXVORJNIOQXCJY-LDWIPMOCSA-N	306.145	1.646	0	30	DDAC	
COC(=O)c1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1	44295215	RNYKNTFFHHMGSB-GFCCVEGCSA-N	323.345	1.994	0	30	DDAC	
O=C(CN1C(=O)c2ccccc2C1=O)NCc1ccsc1	1034436	NSUNFWCDDHUJOH-UHFFFAOYSA-N	300.339	1.661	0	30	DDAC	
COc1ccc(OC[C@H](O)CNC(=O)c2cccs2)cc1	151543	LRWQFNMNDGTUKW-LLVKDONJSA-N	307.371	1.926	0	30	DDAC	
COc1ccc(OC[C@H](O)CNC(=O)c2ccccc2)cc1	151549	UZWAQTDFILFKGJ-CQSZACIVSA-N	301.342	1.865	0	30	DDAC	
CC(C)COC(=O)C[C@H](C(=O)OCC(C)C)S(=O)(=O)O	1851010	NNARPPSIYMCXMB-SNVBAGLBSA-N	310.368	1.031	0	30	DDAC	
CCOP(=O)(OCC)[C@@]1(c2ccc(C)cc2)N[C@H]1C(N)=O	32142239	KXXFEMLWJVKBLT-GXTWGEPZSA-N	312.306	1.871	0	30	DDAC	
OCCSc1nc(O)c2cnn(-c3ccc(F)cc3)c2n1	2145410	QJXNNGRFXAKDFB-UHFFFAOYSA-N	306.322	1.745	0	30	DDAC	
CCOC(=O)CN(C)[C@H]1CCCN(C(=O)OC(C)(C)C)C1	260279407	YGPPBIFOWCRHOU-LBPRGKRZSA-N	300.399	1.881	0	30	DDAC	
COC(=O)c1cn([C@H]2CCCN(C(=O)OC(C)(C)C)C2)nn1	95829287	WPXCXLGRRUILRD-JTQLQIEISA-N	310.354	1.637	0	30	DDAC	in-vitro
NC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12	3654248	IYZZKHYPDJGMMI-UHFFFAOYSA-N	300.339	1.977	0	30	DDAC	
CO[C@@H]1C[C@H](NC(C)=O)[C@@H]2O[C@@H](c3ccccc3)OC[C@@H]2O1	17064171	GDYLYTADQGGFEF-QXKUPLGCSA-N	307.346	1.367	0	30	DDAC	
CO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1C(F)(F)F	40434445	FLMUHDLCWYXXHC-RGOKHQFPSA-N	300.229	1.031	0	30	DDAC	
CCOC(=O)[C@@H]1C(C)=CCN1S(=O)(=O)c1ccc(C)cc1	71614319	IORXTRHOTYUYPS-AWEZNQCLSA-N	309.387	1.877	0	30	DDAC	
CCOC(=O)Cn1nc(C=Cc2ccc(OC)cc2)ccc1=O	2265276298	ONBGZROIRVECGC-UHFFFAOYSA-N	314.341	1.985	0	30	DDAC	
Cc1nn(C)c2c1CN[C@@H]1CN(Cc3ccccc3)CC[C@H]1O2	725712280	SGFBDGBIWWAJMU-IAGOWNOFSA-N	312.417	1.854	0	30	DDAC	
CC(C)(C)OC(=O)N1CC[C@@]2(COC[C@H](CC(=O)O)O2)C1	757137056	IYXAXJPKGOLDGF-HZMBPMFUSA-N	301.339	1.256	0	30	DDAC	
C[C@@H](N)C1CCN(C(=O)[C@@H]2Cc3ccccc3C(=O)O2)CC1	832604334	YKHUAOGMZKVIRG-ABAIWWIYSA-N	302.374	1.354	0	30	DDAC	
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC(C)(C)C(=O)O	238269440	VEQFPJJCYYGOTJ-UWVGGRQHSA-N	316.398	1.905	0	30	DDAC	
COC(=O)[C@H](NC(=O)c1ccc(Cl)cc1Cl)[C@H](C)O	95347920	AXVORJNIOQXCJY-QUBYGPBYSA-N	306.145	1.646	0	30	DDAC	
Cc1csc2c(=O)n(CCN3CCSCC3)c(=O)[nH]c12	103095	FUFLVMAGWSQQIP-UHFFFAOYSA-N	311.432	1.109	0	30	DDAC	
CC(C)(C)C(=O)N[C@]1(C(F)(F)F)N=C2SCCN2C1=O	4452596	SARQLJLUWSKLQK-JTQLQIEISA-N	309.313	1.352	0	30	DDAC	
CCCc1cnc(N2CCN(C(=O)c3cc(C)on3)CC2)nc1	152581	NSZVFAGWJYIOAD-UHFFFAOYSA-N	315.377	1.688	0	30	DDAC	
Cc1cc(=O)oc2c1c(C)nn2-c1ccc(S(=O)(=O)O)cc1	35668704	GADUUVISAXGZBM-UHFFFAOYSA-N	320.326	1.842	0	30	DDAC	
O=S1(=O)CC[C@H](CNCc2cccc(Br)c2)C1	37982485	WCMGMHMJMNSTKV-LLVKDONJSA-N	318.236	1.973	0	30	DDAC	in-vitro
COC(=O)[C@H]1CCN(S(=O)(=O)c2ccc(C)cc2)[C@@H](C)C1	1774020949	KOCWEKTTXCDTIQ-STQMWFEESA-N	311.403	1.957	0	30	DDAC	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1c(Cl)cccc1Cl	4300086	ROKGPFZHNWCUQF-SSDOTTSWSA-N	308.186	1.910	0	30	DDAC	
CCOC(=O)C=C1SCC(=O)N1CC(=O)Nc1ccccc1	3278101	JNFYSHGFPHMVJC-UHFFFAOYSA-N	320.370	1.605	0	30	DDAC	
COC(=O)c1ccc2cc(B(O)OC(C)(C)C(C)(C)O)[nH]c2c1	200313011	AFEIQXTWBCBGEX-UHFFFAOYSA-N	319.166	1.208	0	30	DDAC	
COc1ccc(S(=O)(=O)Nc2ccc(C(=N)N)cc2)cc1	79782881	WSIMPGMLEABBDK-UHFFFAOYSA-N	305.359	1.780	0	30	DDAC	
O=S1(=O)C[C@@H](S(=O)(=O)c2ccccc2)c2ccccc21	169919	CNJUAZZMHLXYLA-CQSZACIVSA-N	308.380	1.989	0	30	DDAC	
CCOC(=O)[C@H]1CN(CC)CC[C@@H]1OC(=O)c1ccc(N)cc1	256001965	SPFJTEQYXVAORT-GJZGRUSLSA-N	320.389	1.699	0	30	DDAC	
CC[C@@]1(c2ccccc2)C(=O)N=C(N(C)C)C(C)(C)NC1=O	32218975	LIZAUDQSVVIOFD-QGZVFWFLSA-N	301.390	1.730	0	30	DDAC	
CC(C)(O)C(C)(C)OB(O)c1cccc(O[C@H]2CCCCO2)c1	198298327	FWSAZEZNOBNNLQ-HNNXBMFYSA-N	322.210	1.846	0	30	DDAC	
CNC(=O)c1ccc(Cn2c(CCN)nc3ccccc32)nc1	2265384636	CRAAECPKKOKAIK-UHFFFAOYSA-N	309.373	1.340	0	30	DDAC	
O=C1NC[C@@H](O)n2c1cc(Br)c2Br	28541940	NUVAABCZBKHWMX-RXMQYKEDSA-N	309.945	1.247	0	30	DDAC	
CCCCCCN1CCOCCOCCOCCOCC1	38633525	UNDPIHWFQWDTGX-UHFFFAOYSA-N	303.443	1.949	0	30	DDAC	
CC(C)(C)OC(=O)N[C@H](Cc1ccc(C(=O)O)cc1)C(=O)O	2525345	JFKXENJFSWWWQI-LLVKDONJSA-N	309.318	1.905	0	30	DDAC	
O=C(N[C@]1(Cc2ccccc2)COCOC1=O)c1ccccc1	2387099	ODNGQHYAPVREAK-GOSISDBHSA-N	311.337	1.929	0	30	DDAC	
COC(=O)[C@@H]1[C@@H]2CCN(S(=O)(=O)c3ccc(C)cc3)C[C@H]21	503879451	FSIXOOURIXFGMQ-MGPQQGTHSA-N	309.387	1.425	0	30	DDAC	
CCO[C@]1(C)CC2=C(C(=O)O[C@@H]2O)[C@H](O)[C@H]2CC(C)(C)C[C@H]21	257442559	IDDBBUFMGHTVDX-UFOLMUJCSA-N	310.390	1.770	0	30	DDAC	
CC(C)(C)OC(=O)N1CCN(c2cc(Cl)nc(N)n2)CC1	24056824	WQAJMHUDTWQUCV-UHFFFAOYSA-N	313.789	1.769	0	30	DDAC	
COC(=O)[C@H]1CC[C@]2(CN(C(=O)OC(C)(C)C)CCO2)C1=O	1565504679	LCSCUNROXRGMQU-BONVTDFDSA-N	313.350	1.145	0	30	DDAC	
O=S(=O)(c1ccc(-c2ccccn2)s1)N1CCOCC1	126055	BGEIXYLCMMXERT-UHFFFAOYSA-N	310.400	1.831	0	30	DDAC	
O=C(O)CSCC(=O)NC1CCN(Cc2ccccc2)CC1	69751	XGWLQPIKFDOHIQ-UHFFFAOYSA-N	322.430	1.585	0	30	DDAC	
O=C(O)c1ccc(C(F)(F)F)n2c(N3CCOCC3)nnc12	1535073039	IKOHPYCNPRUGQM-UHFFFAOYSA-N	316.239	1.283	0	30	DDAC	
Cn1cc(B(O)OC(C)(C)C(C)(C)O)c(-c2ccc(F)cc2)n1	2265362231	NYYRAQBFCJQOQR-UHFFFAOYSA-N	320.173	1.480	0	30	DDAC	
CCOC(=O)c1ccc(Cl)c(NC(=S)NCCO)c1	3119380	XJUSVHZXZSCHJY-UHFFFAOYSA-N	302.783	1.795	0	30	DDAC	
CC(C)(C)OC(=O)N1CCCN(c2cnc(C(=O)O)cn2)CC1	230078694	UVKMMIWKJWHHFI-UHFFFAOYSA-N	322.365	1.622	0	30	DDAC	
CCOC(=O)COc1ccc(C[C@@H]2SC(=O)NC2=O)cc1	34531756	SBQJZHNPSUHSAO-NSHDSACASA-N	309.343	1.523	0	30	DDAC	
O=S1(=O)CC[C@H](NCCc2ccccc2Br)C1	39325632	RUTRDMKUYBKZQN-NSHDSACASA-N	318.236	1.768	0	30	DDAC	
COC(=O)c1cc(S(N)(=O)=O)c(Br)cc1C	138219842	XGPLNHHOOREOPD-UHFFFAOYSA-N	308.153	1.192	0	30	DDAC	
O=C(O)C[C@@H](NC(=O)c1ccc(Br)cc1)C(=O)O	33670979	DDMOVIDQOMNARB-MRVPVSSYSA-N	316.107	1.107	0	30	DDAC	
CC(C)(O)C(C)(C)OB(O)c1ccc(NN2CCCCC2)nc1	263584543	WCOIKQNFFJLJKK-UHFFFAOYSA-N	321.230	1.148	0	30	DDAC	
CCOC(=O)[C@](O)(NC(=O)c1cccc(C)c1)C(F)(F)F	4336769	KPAFFIZHNBBFQW-GFCCVEGCSA-N	305.252	1.539	0	30	DDAC	
O=C1c2ccccc2C(=O)N1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	100237665	GMSVGSJVKLMHMF-WTTBSCSTSA-N	308.293	1.005	0	30	DDAC	
CC(C)(C)OC(=O)N[C@H](C(=O)N1CC[C@H](O)C1)c1ccccc1	85378223	VDMHJZJTYWEJEL-KBPBESRZSA-N	320.389	1.846	0	30	DDAC	
C[C@@H]1CN(C(=O)OCc2ccccc2)[C@]1(CC(=O)O)C(=O)O	1384479831	FLXSHEDAVSGQKN-BMIGLBTASA-N	307.302	1.573	0	30	DDAC	
C[C@H](N)C1CCN(C(=O)[C@H]2Cc3ccccc3C(=O)O2)CC1	832604337	YKHUAOGMZKVIRG-XHDPSFHLSA-N	302.374	1.354	0	30	DDAC	
COC(CN(C)C(=O)[C@H]1CCCN1C(=O)OC(C)(C)C)OC	15042300	VTDJPPJIWUFREA-LLVKDONJSA-N	316.398	1.463	0	30	DDAC	
Cc1nc(-c2nnn(C)c2CO[C@H]2CCCCO2)ccc1O	1857783290	VLUPBAFHRLPJTN-AWEZNQCLSA-N	304.350	1.934	0	30	DDAC	
COc1ccccc1OC[C@H]1SCCN1C(=O)CC(C)=O	27564698	FYOLSEYQFRHYTG-OAHLLOKOSA-N	309.387	1.955	0	30	DDAC	
O=C1C[C@](O)(c2ccc(O)cc2O)Oc2cc(O)cc(O)c21	145361112	GXHOIUYIKHBQHZ-OAHLLOKOSA-N	304.254	1.320	0	30	DDAC	
CCO[P@](=O)(NC(=O)Nc1ncc(OC)cn1)N1CC1	204967300	OZMYQMURNOCABO-HXUWFJFHSA-N	301.243	1.067	0	30	DDAC	
C[C@H](NS(=O)(=O)c1cccc(Br)c1)C(=O)O	20302126	CNHUUVZWVXZRCT-LURJTMIESA-N	308.153	1.201	0	30	DDAC	
COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@H]1O)OCO4	402821	YMNCVRSYJBNGLD-SQNIBIBYSA-N	315.369	1.794	0	30	DDAC	biogenic
O=C(OCC(F)(F)F)N1CCC[C@H](CN2CCOCC2)C1	62152142	HCRMWWGTBNMZJJ-LLVKDONJSA-N	310.316	1.730	0	30	DDAC	in-vitro
NS(=O)(=O)c1ccc(S(=O)(=O)c2cccs2)s1	6863535	PKSPQYUQOOXIOO-UHFFFAOYSA-N	309.415	1.290	0	30	DDAC	
N[C@@H](CNC(=O)c1cnn(-c2ccccc2)n1)c1ccccc1	238054693	WBSHJVGEUYSLNN-HNNXBMFYSA-N	307.357	1.697	0	30	DDAC	
O=C(O)CSc1nnc(N2C(=O)c3ccccc3C2=O)s1	6344912	FOICFHHEXFDFFV-UHFFFAOYSA-N	321.339	1.515	0	30	DDAC	
Cn1ccc(NC2(C(=O)O)CCN(C(=O)OC(C)(C)C)CC2)n1	1565504636	HMMYGQGHRNPTTI-UHFFFAOYSA-N	324.381	1.686	0	30	DDAC	
O=C1[C@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1OCc1c(F)cccc1Cl	215721720	CUCLYPGUVRIOCB-NDBYEHHHSA-N	323.707	1.849	0	30	DDAC	
CCN1C(=O)CN(C(C)=O)C(=O)C1=Cc1ccc(OC)cc1	4091742	HWTWFWZMQROPBL-UHFFFAOYSA-N	302.330	1.273	0	30	DDAC	
Cn1nc(C2CC2)cc1NC(=O)CN1C(=O)c2ccccc2C1=O	1034441	LQBPGFAZHBTAMV-UHFFFAOYSA-N	324.340	1.532	0	30	DDAC	
CC(C)(O)C(C)(C)OB(O)c1ccc(CN2CCCC2)s1	200325702	LJIQRXZEXMBAOP-UHFFFAOYSA-N	311.256	1.598	0	30	DDAC	
NS(=O)(=O)c1cccc(NC(=O)c2ccc(F)cc2F)c1	4325128	KAFFEGQVUYJYOC-UHFFFAOYSA-N	312.297	1.865	0	30	DDAC	
Cc1ccc(N2C(=O)C[C@@H](N3CCSCC3)C2=O)c(C)c1	20223494	HBCVIEARGWEOGI-CQSZACIVSA-N	304.415	1.984	0	30	DDAC	
C[C@@H](N)C1CCN(C(=O)[C@H]2Cc3ccccc3C(=O)O2)CC1	832604335	YKHUAOGMZKVIRG-IAQYHMDHSA-N	302.374	1.354	0	30	DDAC	
CN1C(=O)C[C@H](C(=O)O)[C@H]1c1cnn(-c2ccc(F)cc2)c1	216654869	GEZFVZUKDUGFQS-GXTWGEPZSA-N	303.293	1.615	0	30	DDAC	
Cc1cc(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)no1	4325125	VQYTUXBKEBMRRX-UHFFFAOYSA-N	323.374	1.794	0	30	DDAC	
O=C1O[C@@H]2COC(=O)[C@@H]2C=C1NC(=O)c1ccc(Cl)cc1	80027	SUMZINJBTSCQSA-MWLCHTKSSA-N	307.689	1.052	0	30	DDAC	
CC(C)(C)OC(=O)N[C@H](CC1CCS(=O)(=O)CC1)C(=O)O	4284380	WEZSJVSSKRTVPS-SNVBAGLBSA-N	321.395	1.179	0	30	DDAC	
CNC(=S)N[C@H]1c2c(ccc3ccccc23)OC[C@H]1CO	1396825	CBJHNKGVFPNKEK-IAQYHMDHSA-N	302.399	1.976	0	30	DDAC	
O=C(CCn1c(=O)oc2ccccc21)NCCN1CCCCC1	128540	YGFFUEWCIJRRKE-UHFFFAOYSA-N	317.389	1.587	0	30	DDAC	
CCOc1cccc([C@H]2CC(=O)Nc3[nH]c(=N)nc(O)c32)c1	2265385405	TWKAVZWBDFFCEU-SNVBAGLBSA-N	300.318	1.468	0	30	DDAC	
CC[C@H](C(N)=O)C1(O)CCN([C@@H]2CCc3ccccc3C2)CC1	33756028	VLEBMBYDUOAPKR-IAGOWNOFSA-N	316.445	1.882	0	30	DDAC	
O=C(O)CSC1=NS(=O)(=O)c2ccc(Cl)cc2N1	96341868	GFTODHVUHGFNPY-UHFFFAOYSA-N	306.752	1.628	0	30	DDAC	
CCOC(=O)CC(=O)[C@H]1COCCN1C(=O)OC(C)(C)C	2265384731	QLBANAACJYYHFQ-SNVBAGLBSA-N	301.339	1.145	0	30	DDAC	
CCOC(=O)NC(=O)C(=NNc1ccc(Cl)cc1)C(C)=O	254448666	ODJAHYQAIZKWGM-UHFFFAOYSA-N	311.725	1.970	0	30	DDAC	
CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCOCC1	19804304	ZJQWFHXQWNCURA-GFCCVEGCSA-N	300.399	1.785	0	30	DDAC	
CCOC(=O)[C@H](c1ccccc1)S(=O)(=O)c1ncccn1	757176042	WHQGQPMRTILALY-LBPRGKRZSA-N	306.343	1.555	0	30	DDAC	
CC(C)(C)OC(=O)N1CC2(CCOCC2)[C@](F)(C(=O)O)C1	1535642568	QIPJKLBOOAREIM-CQSZACIVSA-N	303.330	1.827	0	30	DDAC	
O=C(O)c1ccccc1C(=O)N1CCN(c2ccncc2)CC1	152490	RSBAHBIMJWTQMV-UHFFFAOYSA-N	311.341	1.742	0	30	DDAC	
Nc1n[nH]c(CNC(=O)c2ccc(-c3ccc(Cl)cc3)[nH]2)n1	725712384	HBEVLEVFUIIWQD-UHFFFAOYSA-N	316.752	1.965	0	30	DDAC	
O=c1c(S(=O)(=O)O)c[nH]c2cc(Br)ccc12	1565504632	OXQKODGMHPGOTC-UHFFFAOYSA-N	304.121	1.537	0	30	DDAC	
CSC[C@@H](O)COc1cccc2oc(C(=O)O)cc(=O)c12	84757311	CMPCNRFIRDPVAN-QMMMGPOBSA-N	310.327	1.594	0	30	DDAC	in-man
CCOC(=O)[C@@H]1C[C@H](N=[N+]=[N-])[C@@H](O)[C@@H]1NC(=O)OC(C)(C)C	32099086	OQBGDQJMLWENBU-UTINFBMNSA-N	314.342	1.503	0	30	DDAC	
CCOC(=O)[C@]12CCCN(C(=O)OC(C)(C)C)C[C@@H]1CNC2	381732508	ZLOQUTOOZGRYOE-LRDDRELGSA-N	312.410	1.786	0	30	DDAC	
NC(=O)c1nc[nH]c1OC(=O)[C@@]12C[C@@H]3C[C@@H](C[C@@](F)(C3)C1)C2	604934868	FQNOSAYWKLWSKM-XRQRDNCTSA-N	307.325	1.723	0	30	DDAC	
COc1cc(C(=O)CC(=O)N2CCOCC2)cc(OC)c1OC	2014985	HKOKZLSLRGZVPG-UHFFFAOYSA-N	323.345	1.144	0	30	DDAC	
CC(C)(C)C(=O)N[C@@]1(C(F)(F)F)N=C2SCCN2C1=O	4452595	SARQLJLUWSKLQK-SNVBAGLBSA-N	309.313	1.352	0	30	DDAC	
Cc1cc(=O)oc2cc(NC(=O)CSCC(=O)O)ccc12	153897	ZBJNBQQDRVSRNP-UHFFFAOYSA-N	307.327	1.858	0	30	DDAC	
CC(C)COC(=O)C[C@@H](C(=O)OCC(C)C)S(=O)(=O)O	1851008	NNARPPSIYMCXMB-JTQLQIEISA-N	310.368	1.031	0	30	DDAC	
O=C1SCC[C@H]1NS(=O)(=O)c1ccc(F)cc1Cl	125997	OSIMBZHUDOUTHI-MRVPVSSYSA-N	309.771	1.790	0	30	DDAC	
COc1ccccc1[C@@H]1OC(=O)C[C@@H]1C(=O)Nc1nncs1	4300747	FJDHGXMXIVMDMU-CABZTGNLSA-N	319.342	1.790	0	30	DDAC	
CNC(=O)[C@@H](COCc1ccccc1)NC(=O)OC(C)(C)C	4375853	YWBFWSSPYPGYEW-CYBMUJFWSA-N	308.378	1.843	0	30	DDAC	
COc1ccc(Cl)cc1S(=O)(=O)CCN1CCOCC1	33868458	YFGXTAKWXKYSFY-UHFFFAOYSA-N	319.810	1.455	0	30	DDAC	
CC(=O)O[C@@H]1C[C@@H](OC(C)=O)[C@H](COC(=O)c2ccccc2)O1	263584300	PJJGFSKWWGKIMN-ILXRZTDVSA-N	322.313	1.453	0	30	DDAC	
Cc1cc2c(cc1C)O[C@@H](C(=O)N1CCCO[C@@H](CN)C1)C2	571753873	QHEATQMPSDBNQU-GOEBONIOSA-N	304.390	1.183	0	30	DDAC	
CC(C)C[C@H](NC(=O)C(C)(C)C)C(=O)NCCCC(=O)O	5759561	DXFCILWYVUYYQX-NSHDSACASA-N	300.399	1.544	0	30	DDAC	
CCOC(=O)NC(=O)/C(=C/NCc1ccco1)C(=O)OCC	3125799	OZRPXWCQZTVWEF-LUAWRHEFSA-N	310.306	1.089	0	30	DDAC	
Cc1cc(C(=O)NCc2cc(F)cc3c2OCOC3)nn1C	1025829	XTJHQUOYNISZHR-UHFFFAOYSA-N	305.309	1.664	0	30	DDAC	
CC(=O)Nn1c(-c2ccccc2)nc2c(O)cc(O)cc2c1=O	39124472	KHXACNVLMJYEIT-UHFFFAOYSA-N	311.297	1.565	0	30	DDAC	
CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H](F)C1=O	117659288	IEZXSYJMFZQSFB-NXEZZACHSA-N	303.330	1.714	0	30	DDAC	
CCOC(=O)c1sc(S(C)(=O)=O)c2c1CCC[C@@H]2O	125555	MXYDQYSGXYICQK-QMMMGPOBSA-N	304.389	1.698	0	30	DDAC	
COc1cc([C@H]2NN=C3C4CCN(CC4)[C@H]32)cc(OC)c1OC	20421341	FOKPGVLPHKUPIW-HZPDHXFCSA-N	317.389	1.807	0	30	DDAC	
CCOC(=O)[C@@H]1CN(CC)CC[C@H]1OC(=O)c1ccc(N)cc1	33875232	SPFJTEQYXVAORT-HUUCEWRRSA-N	320.389	1.699	0	30	DDAC	
Cc1ccccc1-n1c(=O)n(Cc2ccco2)c(=O)c2[nH]cnc21	171073	DGOYBDKTDDCUDD-UHFFFAOYSA-N	322.324	1.825	0	30	DDAC	
O=C(O)/C=C/C(=O)NCCNc1ccc(C(F)(F)F)cn1	4299549	AYSJJJVTOALXHR-ONEGZZNKSA-N	303.240	1.269	0	30	DDAC	
Cc1noc(C)c1S(=O)(=O)NCc1ccc2c(c1)CCO2	4389406	QXEQRIYNJZAGEK-UHFFFAOYSA-N	308.359	1.705	0	30	DDAC	
CC[C@]1(c2ccccc2)C(=O)N=C(N(C)C)C(C)(C)NC1=O	32218974	LIZAUDQSVVIOFD-KRWDZBQOSA-N	301.390	1.730	0	30	DDAC	
COC(=O)Cc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)n1C	59682866	YEYGKKHWEDJYHQ-UHFFFAOYSA-N	302.286	1.880	0	30	DDAC	
CCOC(=O)c1cc(C)cc(B(O)OC(C)(C)C(C)(C)O)c1	200317579	MIBWUTPJLVRNLQ-UHFFFAOYSA-N	308.183	1.425	0	30	DDAC	
C#CCS(=O)(=O)c1ccc(Br)c(C(=O)O)c1	34961588	LPBHCUJJOCSXNX-UHFFFAOYSA-N	303.133	1.554	0	30	DDAC	
CCOC(=O)[C@H]1C[C@H](N=[N+]=[N-])[C@@H](O)[C@@H]1NC(=O)OC(C)(C)C	32099083	OQBGDQJMLWENBU-AXTSPUMRSA-N	314.342	1.503	0	30	DDAC	
O=S(=O)(NC1Cc2ccccc2C1)c1cccc2nonc12	171425	ANTQOZXTNMRLEL-UHFFFAOYSA-N	315.354	1.669	0	30	DDAC	
Cn1ncc(Br)c1N1C(=O)c2ccccc2C1=O	116495	ZNINMNOBOVFNGR-UHFFFAOYSA-N	306.119	1.983	0	30	DDAC	
Cn1nc(C(F)(F)F)c(I)c1CN	1535644944	DCLARABUARYJEJ-UHFFFAOYSA-N	305.041	1.502	0	30	DDAC	
CC(C)(C)OC(=O)N[C@@H]1CCS(=O)(=O)C2(CC(CN)C2)C1	725270410	MICOFRRTIVFDLT-IQLKVPPVSA-N	318.439	1.196	0	30	DDAC	
C=C(Br)C(=O)Nc1ccc(S(=O)(=O)O)c(N)c1	95935061	SVIXHHCBDIQWGG-UHFFFAOYSA-N	321.152	1.363	0	30	DDAC	
CN(CCc1ccccn1)S(=O)(=O)c1ccc2c(c1)CCO2	157747	SQIHIDJFWIPHAK-UHFFFAOYSA-N	318.398	1.880	0	30	DDAC	
COc1ccc(NS(=O)(=O)c2c(C)noc2C)c(OC)n1	111575	UMPWTWAIEFPDIH-UHFFFAOYSA-N	313.335	1.504	0	30	DDAC	
CN(C)S(=O)(=O)c1n[nH]c2ccc(Br)cc12	309146273	FQGOKCYXZZBVQR-UHFFFAOYSA-N	304.169	1.576	0	30	DDAC	
Cc1cc(S(=O)(=O)N[C@H]2CCCCNC2=O)c(C)s1	1034455	WIJPEFRMWKLGMC-JTQLQIEISA-N	302.421	1.312	0	30	DDAC	
N[C@H](Cc1cc(=O)[nH]c2ccc(Br)cc12)C(=O)O	84222676	QWUOQVLEQGDJAU-SECBINFHSA-N	311.135	1.245	0	30	DDAC	
N[C@@H]1C[C@@H](NC(=O)c2ccc3c(c2)OCCCO3)C12CCC2	1580166776	YFZZOUSYODKFLX-HUUCEWRRSA-N	302.374	1.848	0	30	DDAC	
CC(C)(C)OC(=O)N1CC[C@]2(C=Cn3cnnc32)C[C@@H]1C(=O)O	2265369641	UTDAVHCCTURURR-MEBBXXQBSA-N	320.349	1.484	0	30	DDAC	
NNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	1037259	MYCMVXHKCFNYEL-UHFFFAOYSA-N	308.203	1.876	0	30	DDAC	
O=C(NCCCN1CCOCC1)c1ccc2ccccc2c1O	31392560	JJEAHXPPYZKVHZ-UHFFFAOYSA-N	314.385	1.998	0	30	DDAC	
O=C(O)C[C@@H]1CS(=O)(=O)[C@@H]2CN(Cc3ccccc3)C[C@@H]12	725343604	FTQRBGMCZYNLFA-HZSPNIEDSA-N	309.387	1.006	0	30	DDAC	
COC(=O)N1O[C@H]2C=C[C@@]1(Br)[C@@H]1OC(C)(C)O[C@H]21	2265352225	WTWXXRKCIUJLLR-RFOGZPIASA-N	320.139	1.550	0	30	DDAC	
Cc1cnc(NS(=O)(=O)c2ccc(N)cc2)n1CCN(C)C	33866250	PXDUFVOBKCGDGS-UHFFFAOYSA-N	323.422	1.136	0	30	DDAC	
O=C1c2ccccc2C(=O)N1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	252427797	GMSVGSJVKLMHMF-RBJBARPLSA-N	308.293	1.005	0	30	DDAC	
O=C(ON=Cc1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C1CC1	4053407	DJQHWFRHUYWNAY-UHFFFAOYSA-N	319.317	1.719	0	30	DDAC	
CS(=O)(=O)CS(=O)(=O)Oc1ccc(Cl)cc1Cl	35606116	GQXANCGTBPSRJU-UHFFFAOYSA-N	319.187	1.704	0	30	DDAC	
Cc1cc(C)n2nc(C(=O)NC[C@@H](N)c3ccccc3)nc2n1	237708806	YJOXNTYHPVYEQZ-CYBMUJFWSA-N	310.361	1.171	0	30	DDAC	
CCNC(=O)NC(=O)CSc1nccn1-c1ccccc1	25966500	YAIBAVOAJXREBH-UHFFFAOYSA-N	304.375	1.810	0	30	DDAC	
CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1N(C)C	888084730	IQDQOGXPXROUHT-NEPJUHHUSA-N	300.399	1.737	0	30	DDAC	
COC(=O)c1cnn2cc(I)ccc12	238336701	STWLWADOJMJOGF-UHFFFAOYSA-N	302.071	1.726	0	30	DDAC	
COC(=O)C(=O)N1CCCC[C@H]1C(=O)OCc1ccccc1	21985183	QYASEGMHWOQZSU-ZDUSSCGKSA-N	305.330	1.284	0	30	DDAC	
O=C(Cn1nnc(N2CCOCC2)n1)c1ccc(Cl)cc1	88876	GCJNSTKXRABRHY-UHFFFAOYSA-N	307.741	1.046	0	30	DDAC	
CO[C@H]1O[C@@H]2COC(C)(C)O[C@@H]2[C@H]1OC(=O)c1ccccc1	15809755	YGSMVOHGILASOG-COMQUAJESA-N	308.330	1.735	0	30	DDAC	
CC(C)C[C@H](NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(=O)O	118260701	CJTAAOMGZFNNHS-ZJUUUORDSA-N	302.371	1.515	0	30	DDAC	
COc1c(Br)sc(S(N)(=O)=O)c1OC	1535647255	HMCHRGGQPJBRDS-UHFFFAOYSA-N	302.171	1.175	0	30	DDAC	
COC(=O)C(=CN(C)C)S(=O)(=O)c1cc(F)c(F)cc1F	98212040	ZOHBBUUYGKCNSA-UHFFFAOYSA-N	323.292	1.454	0	30	DDAC	
Cc1ccc(N2C(=O)C[C@H](N3CCSCC3)C2=O)c(C)c1	102173	HBCVIEARGWEOGI-AWEZNQCLSA-N	304.415	1.984	0	30	DDAC	
COc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)ccc1O	14642684	NJHJXXLBWQXMRO-XJKSGUPXSA-N	304.298	1.849	0	30	DDAC	endogenous,in-man
Cc1ccc(F)cc1S(=O)(=O)N[C@H]1CCCCNC1=O	1034447	PHDRRBAVPFTMLS-NSHDSACASA-N	300.355	1.081	0	30	DDAC	
Cc1cc(C(=O)NCc2ccc3c(c2)OCCCO3)nn1C	130971	UAABHCKZKFRIEE-UHFFFAOYSA-N	301.346	1.820	0	30	DDAC	
O=S1(=O)C[C@H]2C(c3cccc(Br)c3)=NO[C@H]2C1	39325671	AAMNIIBHGHTALO-ZJUUUORDSA-N	316.176	1.597	0	30	DDAC	
COC(=O)c1cscc1NC(=O)c1nccnc1C(=O)O	147570	WPYZSRJUWLANHA-UHFFFAOYSA-N	307.287	1.275	0	30	DDAC	
CCOC(=O)CS(=O)(=O)c1ccc(Br)cc1	37381381	BHWNAYXWMDZNMN-UHFFFAOYSA-N	307.165	1.786	0	30	DDAC	
CCOC(=O)CC(=O)CC(=O)c1cc(OC)c(OC)c(OC)c1	111849527	XZFXRQZSCWFTKO-UHFFFAOYSA-N	324.329	1.808	0	30	DDAC	
CCOC(=O)COc1ccc(C[C@H]2SC(=O)NC2=O)cc1	34531755	SBQJZHNPSUHSAO-LLVKDONJSA-N	309.343	1.523	0	30	DDAC	
CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O	1997861	PITVQFJBUFDJDD-XEGUGMAKSA-N	317.389	1.653	0	30	DDAC	endogenous,in-vitro
C/C=C/C=C/C=C(\C)[C@@H]1OC[C@H](C)[C@H](OC)[C@H]1OC(=O)CN	38927208	DMLQRXAYJODTLF-GJTYEWPSSA-N	309.406	1.985	0	30	DDAC	
COC(=O)C[C@@H](N)c1cccc(I)c1	95779270	CVDZJJLQZNVUKQ-SECBINFHSA-N	305.115	1.854	0	30	DDAC	
CC(C)(C)OC(=O)N1CCC(N2CCS(=O)(=O)CC2)CC1	95347614	OYMYFZXGTCYHBK-UHFFFAOYSA-N	318.439	1.116	0	30	DDAC	
CC(C)C[C@H](C(=O)O)N1C[C@H](NC(=O)OC(C)(C)C)CC1=O	2265328748	BOXBPDRUMXMODP-GHMZBOCLSA-N	314.382	1.611	0	30	DDAC	
COc1ccc([C@@H]2CCNC[C@@H]2NC(=O)C(F)(F)F)cc1F	90225806	YEILSRWYXHGSSM-ONGXEEELSA-N	320.286	1.958	0	30	DDAC	
COC(=O)[C@@H]1CC[C@]2(CN(C(=O)OC(C)(C)C)CCO2)C1=O	1565504678	LCSCUNROXRGMQU-BMIGLBTASA-N	313.350	1.145	0	30	DDAC	
O=C1NC[C@H](O)n2c1cc(Br)c2Br	28541942	NUVAABCZBKHWMX-YFKPBYRVSA-N	309.945	1.247	0	30	DDAC	
CC(C)(C)OC(=O)N1CC2(CCOCC2)[C@@](F)(C(=O)O)C1	1535642567	QIPJKLBOOAREIM-AWEZNQCLSA-N	303.330	1.827	0	30	DDAC	
CCO[P@@](=O)(NC(=O)Nc1ncc(OC)cn1)N1CC1	204967280	OZMYQMURNOCABO-FQEVSTJZSA-N	301.243	1.067	0	30	DDAC	
COC(=O)[C@@](O)(NC(=O)c1c(F)cccc1F)C(F)(F)F	3138039	ZTQDNVDKZCDTLI-JTQLQIEISA-N	313.178	1.119	0	30	DDAC	
CCOC(=O)[C@@](O)(NC(=O)c1ccccc1C)C(F)(F)F	4343703	FHCFGQWBIZRXLI-LBPRGKRZSA-N	305.252	1.539	0	30	DDAC	
CCOc1ccccc1C(=O)N[C@](O)(C(=O)OC)C(F)(F)F	4336753	FCXPXKGAORZDIH-LBPRGKRZSA-N	321.251	1.239	0	30	DDAC	
CC(C)(O)C(C)(C)OB(O)c1ccc(Br)nc1	382633509	IJLUMBVKJOXBDJ-UHFFFAOYSA-N	301.977	1.098	0	30	DDAC	
CNC(=O)Oc1ccc(NC2=C(C(=O)OC)CSC2)cc1	148729	ICKXLQLZHWJMIN-UHFFFAOYSA-N	308.359	1.991	0	30	DDAC	
C[C@@H](CCN1C(=O)C=CC1=O)CC(C)(C)CN1C(=O)C=CC1=O	6020614	XQCDLHVXAXBMGW-LBPRGKRZSA-N	318.373	1.279	0	30	DDAC	
CCOc1ccccc1C(=O)N[C@@](O)(C(=O)OC)C(F)(F)F	4336752	FCXPXKGAORZDIH-GFCCVEGCSA-N	321.251	1.239	0	30	DDAC	
O=C(O)[C@@H]1CCCN1C(=O)N(S)c1ccccc1[N+](=O)[O-]	96347052	TXKAGMAWBSVQQX-JTQLQIEISA-N	311.319	1.915	0	30	DDAC	
CCOC(=O)[C@H]1CN(C)CC[C@@H]1OC(=O)c1ccc(N)cc1	33875255	AMWTXHSISWGTSU-KBPBESRZSA-N	306.362	1.309	0	30	DDAC	
OC[C@@H](O)c1nn(-c2ccccc2)c2nc3ccccc3nc12	1659033	OVJDURNHVALGIS-CQSZACIVSA-N	306.325	1.994	0	30	DDAC	
CC(C)(O)C(C)(C)OB(O)c1ccc(OCC(F)(F)F)nc1	204416900	MIDKKPSDZRGUBS-UHFFFAOYSA-N	321.104	1.276	0	30	DDAC	
COc1ccc(Cl)cc1NC(=O)NCCN1CCNC1=O	147080	PBFNWSZRVYRLTO-UHFFFAOYSA-N	312.757	1.495	0	30	DDAC	
O=C1S[C@@H]2C[C@H]1N(C(=O)OCc1ccc([N+](=O)[O-])cc1)C2	34549243	UCDOMXQZYYKAEQ-GHMZBOCLSA-N	308.315	1.948	0	30	DDAC	
CC(C)(C)OC(=O)NCCN1C(=O)c2cccc(F)c2C1=O	243218494	KJHJTXGBEQCQQJ-UHFFFAOYSA-N	308.309	1.946	0	30	DDAC	
Cn1nnc2cc(C(=O)NCC3(N)CCCCCC3)ccc21	237830757	IMVIFUCRTJEQNU-UHFFFAOYSA-N	301.394	1.750	0	30	DDAC	
CC(C)(C)OC(=O)N1CCC[C@@H](NCc2nccc(N)n2)CC1	97139128	DAVHNLSMJHLSFP-GFCCVEGCSA-N	321.425	1.938	0	30	DDAC	
CNS(=O)(=O)c1ccc(C)cc1I	173152	MCPIRMYVGOFZEM-UHFFFAOYSA-N	311.144	1.508	0	30	DDAC	
CCOC(=O)C(C(=O)OCC)c1nc(Cl)ccc1[N+](=O)[O-]	141021738	YHYAAVMWOMIJEX-UHFFFAOYSA-N	316.697	1.853	0	30	DDAC	
N[C@H](Cc1cc(I)ccc1F)C(=O)O	44286789	MUNHFAOBDUZZAD-MRVPVSSYSA-N	309.078	1.385	0	30	DDAC	
COC(=O)[C@@H]1CC[C@@H](CCC(=O)O)N1C(=O)OC(C)(C)C	2265385175	LYNNMGFSYWVHTL-UWVGGRQHSA-N	301.339	1.792	0	30	DDAC	
CC(C)(C)OC(=O)N1CCN(c2ccc(C(N)=O)c(F)c2)CC1	953091215	HBTINCBXNMCVOY-UHFFFAOYSA-N	323.368	1.982	0	30	DDAC	
C=C(Br)C(=O)Nc1ccc(N)c(S(=O)(=O)O)c1	146123247	AZPLPAJMCYIBAL-UHFFFAOYSA-N	321.152	1.363	0	30	DDAC	
NS(=O)(=O)c1cc(Br)ccc1OC(F)(F)F	90156154	GFTPCJDKZGDZRX-UHFFFAOYSA-N	320.086	1.995	0	30	DDAC	
O=S(=O)(O)c1cc(O)c(S(=O)(=O)O)c2ccccc12	33609421	BCIGEHNLIIQCBS-UHFFFAOYSA-N	304.301	1.039	0	30	DDAC	
CN(C)C(=O)c1ccc(Cn2c(CCN)nc3ccccc32)nc1	2265384526	PIUUJHBZGYYJKI-UHFFFAOYSA-N	323.400	1.683	0	30	DDAC	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)/C=C\C(=O)O	33382202	CBVWNTAZNSDGDG-PLNGDYQASA-N	309.274	1.070	0	30	DDAC	
CC(C)S(=O)(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)O	232930983	NNBOIUFPBDCRGJ-VIFPVBQESA-N	309.384	1.178	0	30	DDAC	
O=C(NN=Cc1cccc(S(=O)(=O)O)c1)c1ccncc1	17355205	PNWDBDXZYGISDO-UHFFFAOYSA-N	305.315	1.092	0	30	DDAC	
CCOC(=O)c1nc2c3cc(C)ccc3n(CC)c(=O)n2n1	4467	IPKWRNBXKKDNJA-UHFFFAOYSA-N	300.318	1.549	0	30	DDAC	in-man
CCCn1c(=O)c2[nH]cnc2n(-c2ccc(Cl)cc2)c1=O	13658656	GVTLDPJNRVMCAL-UHFFFAOYSA-N	304.737	1.939	0	30	DDAC	biogenic,investigational
COCCCNC(=S)N1CCN(c2ccccc2OC)CC1	4364484	WVAPYJCBJDPYSE-UHFFFAOYSA-N	323.462	1.728	0	30	DDAC	
O=C(O)CCC(=O)NCC(=O)c1ccc(OC(F)F)cc1	4334702	BALASPHQCPCFRY-UHFFFAOYSA-N	301.245	1.452	0	30	DDAC	
O=C(O)c1cc(Br)ccc1Nc1ccc(=O)[nH]n1	21303369	IREHMJVGKZFMCQ-UHFFFAOYSA-N	310.107	1.974	0	30	DDAC	
O=C1O[C@H]2COC(=O)[C@H]2C=C1NC(=O)c1ccc(Cl)cc1	80029	SUMZINJBTSCQSA-ONGXEEELSA-N	307.689	1.052	0	30	DDAC	
Cn1cc(I)cc(Br)c1=O	219956073	YNJNCYFJPHKCDQ-UHFFFAOYSA-N	313.920	1.752	0	30	DDAC	
CCOC(=O)c1cnn(-c2nc(OCC)cc(OCC)n2)c1C	385001	FLJPHIZDXMRWRD-UHFFFAOYSA-N	320.349	1.945	0	30	DDAC	
CC(C)(O)C(C)(C)OB(O)c1cccnc1OC1CCCC1	200308242	NVINJKNNCFHTSW-UHFFFAOYSA-N	307.199	1.657	0	30	DDAC	
O=C1CSC(=O)N1CCS(=O)(=O)c1ccc(Cl)cc1	1038153	NVJATTYIGHRAIY-UHFFFAOYSA-N	319.791	1.809	0	30	DDAC	
O=C1CC(=O)C2(CCN(C(=O)OCc3ccccc3)CC2)N1	584880103	VPJZMSFWAAAWEH-UHFFFAOYSA-N	302.330	1.247	0	30	DDAC	
CC(C)OCC(COC(C)C)OCn1cnc2cnc(N)nc21	1537487	FBHWXSOQXQBXER-UHFFFAOYSA-N	323.397	1.601	0	30	DDAC	in-man
C[C@H](CCN1C(=O)C=CC1=O)CC(C)(C)CN1C(=O)C=CC1=O	6036416	XQCDLHVXAXBMGW-GFCCVEGCSA-N	318.373	1.279	0	30	DDAC	
COC(CNC(=O)C(=O)Nc1ccc(Cl)cc1Cl)OC	3841542	UKRNMAPGFPINSU-UHFFFAOYSA-N	321.160	1.667	0	30	DDAC	
CC(C)(C)OC(=O)NC1(C(=O)OC(C)(C)C)CC(CO)C1	140735820	NGEOQRVDCQPLGV-UHFFFAOYSA-N	301.383	1.994	0	30	DDAC	
Cc1cc(B(O)OC(C)(C)C(C)(C)O)cnc1Br	199178991	RNALGOYJIJWDNF-UHFFFAOYSA-N	316.004	1.406	0	30	DDAC	
Cc1nn(C)c2c1CN[C@H]1CN(Cc3ccccc3)CC[C@H]1O2	725712279	SGFBDGBIWWAJMU-DLBZAZTESA-N	312.417	1.854	0	30	DDAC	
N[C@H](CNC(=O)c1cnn(-c2ccccc2)n1)c1ccccc1	320492269	WBSHJVGEUYSLNN-OAHLLOKOSA-N	307.357	1.697	0	30	DDAC	
COC(=O)C(C)(C)S(=O)(=O)c1ccc(C(F)(F)F)cn1	132206	LOUYKMDROQRQND-UHFFFAOYSA-N	311.281	1.826	0	30	DDAC	
CCOC(=O)Cc1csc(NC(=O)CSCC(=O)O)n1	4381421	IMCKINHNSFDZNS-UHFFFAOYSA-N	318.376	1.005	0	30	DDAC	
O=C1O[C@@H]2COC(=O)[C@H]2C=C1NC(=O)c1ccc(Cl)cc1	80030	SUMZINJBTSCQSA-GXSJLCMTSA-N	307.689	1.052	0	30	DDAC	
COC(=O)Cc1nc(NC(=O)[C@H]2CC[C@@H]2C(=O)O)sc1C	117988	RLOIEFASBYYMOH-YUMQZZPRSA-N	312.347	1.216	0	30	DDAC	
C[C@H](COC[C@H](C)CC(=O)CC(=O)O)CC(=O)CC(=O)O	141705067	BCULSHUBVRJXQE-AOOOYVTPSA-N	302.323	1.143	0	30	DDAC	
COC(=O)c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1	44295211	RNYKNTFFHHMGSB-LBPRGKRZSA-N	323.345	1.994	0	30	DDAC	
COc1ccc(Cl)cc1NC(=O)CSc1nnnn1C	172981	PBZRZXXQHWDNDK-UHFFFAOYSA-N	313.770	1.603	0	30	DDAC	
O=C1CSC2(CCN(C[C@@H]3COc4ccccc4O3)CC2)N1	3643978	ZOSVJIBPKHDKBK-GFCCVEGCSA-N	320.414	1.482	0	30	DDAC	
CCOC(=O)/C(=C(/C)N)[C@@H]1CC(=O)N(c2ccccc2)C1=O	67619	SHHYUCOZQOFONL-GVIGZQTCSA-N	302.330	1.362	0	30	DDAC	
O[C@@H]1CCCC[C@H]1NCCNc1nccc(C(F)(F)F)n1	4299461	VNNCPRMYHRGUQU-NXEZZACHSA-N	304.316	1.800	0	30	DDAC	
COc1ccccc1OC[C@@H]1SCCN1C(=O)CC(C)=O	27564696	FYOLSEYQFRHYTG-HNNXBMFYSA-N	309.387	1.955	0	30	DDAC	
COC(=O)c1ccc(I)c(C(=O)O)c1	238391556	HOOAKBIDTVTQCG-UHFFFAOYSA-N	306.055	1.776	0	30	DDAC	
Cc1nc(S(=O)(=O)Nc2cc(-c3ccccc3)nn2C)c[nH]1	4334733	WEMAAAPXHAIITO-UHFFFAOYSA-N	317.374	1.919	0	30	DDAC	
CC(C)(C)OC(=O)N1CCOC[C@@H]1c1nccc(C(=O)O)n1	2265360984	MGZWTNLXUWRCBQ-SNVBAGLBSA-N	309.322	1.483	0	30	DDAC	
COCCCNc1nc(NCCCOC)nc(SC)n1	2040292	FBMDQVBGIYSDTI-UHFFFAOYSA-N	301.416	1.490	0	30	DDAC	
O=C(O)C1(c2noc(Cc3ccccc3F)n2)CCOCC1	1565503663	BMIAWKMFNAGENQ-UHFFFAOYSA-N	306.293	1.932	0	30	DDAC	
Cc1ccc(S(=O)(=O)N(C)CC(=O)O)c(Br)c1	37418375	CIDHTZQVVWAUFF-UHFFFAOYSA-N	322.180	1.463	0	30	DDAC	
Cc1cc(C)n2nc(C(=O)NCCc3c(C)noc3C)cc2n1	6233282	JCBKMXFAPBGDGO-UHFFFAOYSA-N	313.361	1.923	0	30	DDAC	
CCS(=O)(=O)N1CCN(c2cc(C(F)(F)F)ccn2)CC1	20223880	KWXUZOOXUYKNFI-UHFFFAOYSA-N	323.340	1.572	0	30	DDAC	
CCOP(=O)(OCC)[C@@]1(c2ccc(C)cc2)N[C@@H]1C(N)=O	32142234	KXXFEMLWJVKBLT-TZMCWYRMSA-N	312.306	1.871	0	30	DDAC	
CC(C)CC(=O)O[C@H](C(=O)O)[C@H](OC(=O)CC(C)C)C(=O)O	141749142	WXAVPTOWEUHMLR-RYUDHWBXSA-N	318.322	1.071	0	30	DDAC	
N[C@@H](CNC(=O)C1(n2cnnn2)CCCCC1)c1ccccc1	653049153	WRRJZTBIOVTFFZ-AWEZNQCLSA-N	314.393	1.149	0	30	DDAC	
O=C1c2ccccc2S(=O)(=O)N1Cc1ccc2nonc2c1	156979	HKOGCWUFFIPLQR-UHFFFAOYSA-N	315.310	1.568	0	30	DDAC	
CCOC(=O)c1cncnc1CN1C(=O)c2ccccc2C1=O	96300507	RCTNTJCAKLTXOI-UHFFFAOYSA-N	311.297	1.450	0	30	DDAC	
Cc1cc2c(cc1C)O[C@H](C(=O)N1CCCO[C@H](CN)C1)C2	571753875	QHEATQMPSDBNQU-ZBFHGGJFSA-N	304.390	1.183	0	30	DDAC	
CC(C)(C)OC(=O)c1ccccc1B(O)OC(C)(C)C(C)(C)O	205928212	OXXBCJSDHATWSL-UHFFFAOYSA-N	322.210	1.896	0	30	DDAC	
N=C(N)NC(=N)Nc1ccc(I)cc1	20286649	DDQOEORSEUOJBV-UHFFFAOYSA-N	303.107	1.121	0	30	DDAC	
CC(C)(C)NC(=O)C(=O)NC(=O)c1c(F)cccc1Cl	4382854	ZOBAPQNBZWLGMM-UHFFFAOYSA-N	300.717	1.650	0	30	DDAC	
COC(=O)c1ccccc1S(=O)(=O)N1CCSCC1	39711879	ZVTRZXXJOIIHJQ-UHFFFAOYSA-N	301.389	1.211	0	30	DDAC	
O=C(O)C[C@@H]1SC(=Nn2cnnc2)N(c2ccccc2)C1=O	254406573	XQXSCXSMMYCMII-JTQLQIEISA-N	317.330	1.021	0	30	DDAC	
CC(=O)CC(=O)Nc1ccc2cc(O)cc(S(=O)(=O)O)c2c1	5159461	OXPHXVVDAJRNTR-UHFFFAOYSA-N	323.326	1.710	0	30	DDAC	
COC(=O)[C@H](CNCc1ccccc1)NC(=O)OC(C)(C)C	113303868	DJJUVURDHWEJTR-ZDUSSCGKSA-N	308.378	1.843	0	30	DDAC	
N=C(NNS(=O)(=O)c1ccc(Cl)cc1)c1ccccn1	105917	VTSRFSMHWJTWLV-UHFFFAOYSA-N	310.766	1.543	0	30	DDAC	
Cn1cnc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1	152535	GFLQLNNHUKZLSP-UHFFFAOYSA-N	324.381	1.070	0	30	DDAC	
COC(=O)c1cc(S(=O)(=O)C(C)C)c([S@@](C)=O)s1	8637221	JZJQELXYTPSLTE-KRWDZBQOSA-N	310.418	1.454	0	30	DDAC	
Cc1nnsc1C(=O)NCc1cc(F)cc2c1OCOC2	146969	WBFSQHJOZIVRPP-UHFFFAOYSA-N	309.322	1.782	0	30	DDAC	
CCCOc1c(OC)cc(C(=O)N2CCOCC2)cc1OC	33852283	CPUGOOUAOPBYAV-UHFFFAOYSA-N	309.362	1.965	0	30	DDAC	
CC(C)(O)C(C)(C)OB(O)c1cnccc1Br	2265356012	DRUGCFAVBYMLCY-UHFFFAOYSA-N	301.977	1.098	0	30	DDAC	
COC(=O)c1cn([C@H]2CCC[C@@]3(CC=CCOC3)[C@@H]2O)nn1	536555923	LZKJVFYYCCEITK-GZBFAFLISA-N	307.350	1.114	0	30	DDAC	
Cc1cccc(C)c1N1C(=O)C[C@H](N2C(=O)CCC2=O)C1=O	101215898	SBPCUFGPXAFYEI-NSHDSACASA-N	300.314	1.084	0	30	DDAC	
O=C(O)[C@H]1CCCN1C(=O)N(S)c1ccccc1[N+](=O)[O-]	96347051	TXKAGMAWBSVQQX-SNVBAGLBSA-N	311.319	1.915	0	30	DDAC	
CC(C)(C)NC[C@H](O)c1ccc(O)c(CS(C)(=O)=O)c1	5353095	RTLJQOLVPIGICL-ZDUSSCGKSA-N	301.408	1.358	0	30	DDAC	in-man
CCOC(=O)[C@](O)(NC(=O)c1ccccc1C)C(F)(F)F	4343702	FHCFGQWBIZRXLI-GFCCVEGCSA-N	305.252	1.539	0	30	DDAC	
COC(=O)[C@@H]1[C@H]2CCN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]21	503879449	FSIXOOURIXFGMQ-MELADBBJSA-N	309.387	1.425	0	30	DDAC	
CC(C)c1ccc(NC(=O)CN(CC(=O)O)CC(=O)O)cc1	1578	FPTRWYHXARAFPO-UHFFFAOYSA-N	308.334	1.220	0	30	DDAC	in-man
CCOC(=O)[C@@](O)(NC(=O)c1ccc(OC)cc1)C(F)(F)F	4336751	VUIXPTAKIDVVDB-LBPRGKRZSA-N	321.251	1.239	0	30	DDAC	
CC(C)(O)C(C)(C)OB(O)c1ccc(C(=O)N2CCCC2)cc1	200322600	FRNJPEGDWVQTHO-UHFFFAOYSA-N	319.210	1.176	0	30	DDAC	
O=C1NCCN(C(=O)OCc2ccccc2)[C@H]1c1ccccn1	953103643	IOJPZMIIMVCECF-HNNXBMFYSA-N	311.341	1.891	0	30	DDAC	
COC(=O)c1cc(S(=O)(=O)C(C)C)c([S@](C)=O)s1	125682	JZJQELXYTPSLTE-QGZVFWFLSA-N	310.418	1.454	0	30	DDAC	
O=S(=O)(Nc1nnc(C2CC2)s1)c1cccc2nonc12	146452	DBWDYENFOSOQSN-UHFFFAOYSA-N	323.359	1.753	0	30	DDAC	
CC[C@@H](C(N)=O)C1(O)CCN([C@@H]2CCc3ccccc3C2)CC1	33756027	VLEBMBYDUOAPKR-SJORKVTESA-N	316.445	1.882	0	30	DDAC	
Cc1noc(C)c1NC(=O)Nc1cccc(S(N)(=O)=O)c1	4389412	JVNMACRTKXLFAW-UHFFFAOYSA-N	310.335	1.583	0	30	DDAC	
CNC(=S)N[C@@H]1c2c(ccc3ccccc23)OC[C@H]1CO	34386780	CBJHNKGVFPNKEK-ABAIWWIYSA-N	302.399	1.976	0	30	DDAC	
O=CN[C@H](Cc1ccc(I)cc1)C(=O)O	83849672	FCLBWSIAKJLFMP-SECBINFHSA-N	319.098	1.033	0	30	DDAC	
C[C@H](COC[C@@H](C)CC(=O)CC(=O)O)CC(=O)CC(=O)O	141704871	BCULSHUBVRJXQE-UWVGGRQHSA-N	302.323	1.143	0	30	DDAC	
O=C1NCCCC[C@@H]1NS(=O)(=O)c1ccc(Cl)cc1	131007	LUWNLAUXXHAWJJ-NSHDSACASA-N	302.783	1.287	0	30	DDAC	
O=C(O)C[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)O	99698	AMIWDUACBYTGGI-ZDUSSCGKSA-N	301.298	1.426	0	30	DDAC	
O=C1C[C@@]2(CCc3ccccc32)C(=O)N1CN1CCSCC1	20223564	FUTKZZHOZLQICB-QGZVFWFLSA-N	316.426	1.636	0	30	DDAC	
CCOC(=O)c1cn(NC=O)c2cc(Cl)c(F)cc2c1=O	33609928	JSRUDJNKLVNSGZ-UHFFFAOYSA-N	312.684	1.671	0	30	DDAC	
Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)O)c1	2242134933	DFNLVFSLEQLFSO-UHFFFAOYSA-N	303.322	1.260	0	30	DDAC	
Cc1nn(C)c(C)c1CNC(=O)c1cccc2nsnc12	12340962	AVIICUCXNCYVQN-UHFFFAOYSA-N	301.375	1.972	0	30	DDAC	
C[C@@H](O)[C@@H](Nc1ccccc1CC(=O)OC(C)(C)C)C(=O)O	88509	VCESZMABSRMDDJ-QMTHXVAHSA-N	309.362	1.817	0	30	DDAC	
CCOC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCOCC1	114482	IFEBMNOAWLGAPU-UHFFFAOYSA-N	317.363	1.094	0	30	DDAC	
O=C(Nc1cccs1)N1CCN(C(=O)[C@@H]2CCCO2)CC1	157863	WGHQUXKPQOLJDT-NSHDSACASA-N	309.391	1.603	0	30	DDAC	
O[C@@H]1CCCC[C@@H]1NCCNc1nccc(C(F)(F)F)n1	4299462	VNNCPRMYHRGUQU-VHSXEESVSA-N	304.316	1.800	0	30	DDAC	
COc1ccc(OC[C@H](O)CNC(=O)c2cc(C)on2)cc1	151561	YVKYZKKTOVKDBH-LLVKDONJSA-N	306.318	1.161	0	30	DDAC	
CNCc1ccnc(N2CCN(C(=O)OC(C)(C)C)CC2)c1	20230911	BNLNDKXJNWJYKP-UHFFFAOYSA-N	306.410	1.858	0	30	DDAC	
O=c1c2[nH]cnc2n(-c2ccccc2)c(=O)n1Cc1ccccc1	171055	XKBPHTUNGWWCLP-UHFFFAOYSA-N	318.336	1.924	0	30	DDAC	
C[C@H]1CC(=O)Nc2ccccc2N1S(=O)(=O)c1cn(C)cn1	155836	DYBIAMTZAKTODV-JTQLQIEISA-N	320.374	1.346	0	30	DDAC	
Oc1cc(O)c2c(c1)O[C@H](c1ccc3c(c1)OCO3)[C@@H](O)C2	605705313	LHAXHYWJDOBWTM-BLLLJJGKSA-N	302.282	1.864	0	30	DDAC	
COC(=O)c1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)o1	699217341	DFJGZYVFDYGLQW-VIFPVBQESA-N	313.306	1.587	0	30	DDAC	
C[C@@H]1CCCN(C(=O)Cn2nnc3c2CCCC3)[C@H]1CCN	1576699405	VUDXIBHFEPRDDM-OCCSQVGLSA-N	305.426	1.133	0	30	DDAC	
c1ccc(-n2cccc2-c2nc(N3CC3)nc(N3CC3)n2)cc1	3083154	DAZONCQAIYYVKR-UHFFFAOYSA-N	304.357	1.969	0	30	DDAC	in-vitro
O=S(=O)(C=Cc1ccncc1)NCc1ccc2c(c1)OCO2	2265279285	DNOIVONXZKNPJP-UHFFFAOYSA-N	318.354	1.901	0	30	DDAC	
CN(C)CCCNC(=O)c1cc(Br)ccc1O	4322919	SKKNGENANNQMRG-UHFFFAOYSA-N	301.184	1.836	0	30	DDAC	
COC(=O)N1O[C@H]2C=C[C@@]1(Br)[C@@H]1OC(C)(C)O[C@@H]21	2265352226	WTWXXRKCIUJLLR-SDCKUUTBSA-N	320.139	1.550	0	30	DDAC	
CC(C)(C)OC(=O)N1C[C@H]2COC[C@@](C(=O)O)(C1)C2(F)F	2265378634	USNYBRSUTXGOAT-QPUJVOFHSA-N	307.293	1.590	0	30	DDAC	
CN(C)C=NNC(=O)CNc1ncc(C(F)(F)F)cc1Cl	254736893	RFIUXTHGRFGORR-UHFFFAOYSA-N	323.706	1.787	0	30	DDAC	
COC(=O)[C@H]1Cc2c([nH]c3ccccc23)C2(CCN(C)CC2)N1	15576	WYXCEXDNCDDXFW-OAHLLOKOSA-N	313.401	1.776	0	30	DDAC	
Cn1cnc(S(=O)(=O)Nc2ccccc2N2CCOCC2)c1	154014	DTHKSDDOGBTWCW-UHFFFAOYSA-N	322.390	1.058	0	30	DDAC	
CCOC(=O)[C@H]1C(C)=CCN1S(=O)(=O)c1ccc(C)cc1	71614321	IORXTRHOTYUYPS-CQSZACIVSA-N	309.387	1.877	0	30	DDAC	
COC(=O)C(=Cn1nnc2ccccc21)NC(=O)c1ccccc1	2265279423	XWXLYLNCZHLOCT-UHFFFAOYSA-N	322.324	1.833	0	30	DDAC	
N[C@H]1C[C@@H](NC(=O)c2ccc3c(c2)OCCCO3)C12CCC2	1580166778	YFZZOUSYODKFLX-LSDHHAIUSA-N	302.374	1.848	0	30	DDAC	
O=S(=O)(Cc1noc(-c2ccno2)n1)c1ccc(F)cc1	114081	HAIQGKFKQGZXRP-UHFFFAOYSA-N	309.278	1.838	0	30	DDAC	
N[C@@H](Cc1ccnc(Br)c1Br)C(=O)O	238614928	YKRAAFBCSSHBDZ-YFKPBYRVSA-N	323.972	1.561	0	30	DDAC	
CC1(C)Oc2ccc(B(O)OC(C)(C)C(C)(C)O)cc2NC1=O	2265362233	OXCICEDARVUABF-UHFFFAOYSA-N	321.182	1.050	0	30	DDAC	
O=C1C[C@]2(CCCc3ccccc32)C(=O)N1CN1CCOCC1	20223562	KKSFWKLVOIWWJL-SFHVURJKSA-N	314.385	1.309	0	30	DDAC	
NC(=O)CN1C(=O)/C(=C\c2ccc(F)cc2)N=C1c1ccccc1	4335462	VXWTZMWKFHPDDG-XNTDXEJSSA-N	323.327	1.941	0	30	DDAC	
O[C@H](CNCc1ccc2c(c1)OCO2)COc1ccccc1	119162	AUCDUOPKHXIVNR-CQSZACIVSA-N	301.342	1.945	0	30	DDAC	
CCOC(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1	93811	PUGXMAIDJCITIK-UHFFFAOYSA-N	300.240	1.922	0	30	DDAC	
COCCNC(=O)c1ccc(-c2ccc3c(c2)C(=O)C(=O)N3)cc1	536555926	PLONYXCHELQPHY-UHFFFAOYSA-N	324.336	1.865	0	30	DDAC	
COc1ccc(O)cc1Cc1cnc2nc(N)nc(N)c2c1C	3959	SYIGACSDZHBYAQ-UHFFFAOYSA-N	311.345	1.803	0	30	DDAC	
COc1cc2oc(=O)ccc2cc1[C@@H](OC)[C@H](O)C(C)(C)O	14589889	GIRZZQJILPTTEK-CABCVRRESA-N	308.330	1.621	0	30	DDAC	biogenic,in-vitro
COC(=O)[C@@H](CNCc1ccccc1)NC(=O)OC(C)(C)C	113303866	DJJUVURDHWEJTR-CYBMUJFWSA-N	308.378	1.843	0	30	DDAC	
CCOC(=O)c1nn(C)c2c1CCN(C(=O)OC(C)(C)C)C2	261245182	XSBRBNWCTSOUBW-UHFFFAOYSA-N	309.366	1.890	0	30	DDAC	
CCCCNC[C@@H](O)c1ccc(O)c(OS(C)(=O)=O)c1	238791473	GBFORIOWSPPACS-GFCCVEGCSA-N	303.380	1.154	0	30	DDAC	
CC(C)n1[nH]cc([C@](O)(c2nccn2C)C(F)(F)F)c1=N	725325406	SYBVWGNVCBJOFS-NSHDSACASA-N	303.288	1.408	0	30	DDAC	
CCOC[C@@H](CNC(=O)Nc1ccccc1)N1CCOCC1	33890286	IXCULUSBOMOMHC-OAHLLOKOSA-N	307.394	1.545	0	30	DDAC	
NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1	4332845	HNBNHQAGEAWXSQ-UHFFFAOYSA-N	312.372	1.135	0	30	DDAC	
COc1cc([C@@H]2NN=C3C4CCN(CC4)[C@@H]32)cc(OC)c1OC	20421343	FOKPGVLPHKUPIW-HOTGVXAUSA-N	317.389	1.807	0	30	DDAC	
C[C@@H](NS(=O)(=O)c1cccc(Br)c1)C(=O)O	20302124	CNHUUVZWVXZRCT-ZCFIWIBFSA-N	308.153	1.201	0	30	DDAC	
CC(C)[C@H]1CN(S(=O)(=O)c2cccc3cnccc23)CCN1	39325678	VFZZKEFLGMEOHA-OAHLLOKOSA-N	319.430	1.853	0	30	DDAC	
O=S1(=O)C[C@H]2ON=C(c3cccc(Br)c3)[C@@H]2C1	39325673	AAMNIIBHGHTALO-NXEZZACHSA-N	316.176	1.597	0	30	DDAC	
COC(=O)c1cn([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nn1	95829288	WPXCXLGRRUILRD-SNVBAGLBSA-N	310.354	1.637	0	30	DDAC	in-vitro
CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NC(C)(C)C(=O)O	238270123	VEQFPJJCYYGOTJ-NXEZZACHSA-N	316.398	1.905	0	30	DDAC	
COC(OC)[C@@H](C)NC(=O)NC(=O)c1c(F)cccc1F	2161627	FJQWWIAGSUSEOO-SSDOTTSWSA-N	302.277	1.412	0	30	DDAC	
Cc1onc(-c2ccccc2)c1C(=O)N[C@H]1CCS(=O)(=O)C1	4324759	OKSKQDNHNQSDDY-LBPRGKRZSA-N	320.370	1.567	0	30	DDAC	
N[C@H]1C[C@H](NC(=O)c2ccc3c(c2)OCCCO3)C12CCC2	1580166773	YFZZOUSYODKFLX-GJZGRUSLSA-N	302.374	1.848	0	30	DDAC	
CN1CCN(c2nc(N)nc3c2CN(c2ccccc2)C3)CC1	536555939	KPRNZVZCDGQGRF-UHFFFAOYSA-N	310.405	1.331	0	30	DDAC	
COc1ccc(OC[C@@H](O)CNC(=O)c2cc(C)on2)cc1	151559	YVKYZKKTOVKDBH-NSHDSACASA-N	306.318	1.161	0	30	DDAC	
NOCCOCCOCCNC(=O)O[C@H]1CC/C=C/CCC1	2265339979	CCSDNWMMSWOXRM-YUKKFKLSSA-N	316.398	1.525	0	30	DDAC	
O=S(=O)(O)c1cc(O)c2cc(S(=O)(=O)O)ccc2c1	2562579	TXGYIIYGGRVNHK-UHFFFAOYSA-N	304.301	1.039	0	30	DDAC	
O=C(O)CSCC(=O)Nc1nnc(C(F)(F)F)s1	1034071	ZEYGRLFKYPRDQY-UHFFFAOYSA-N	301.271	1.313	0	30	DDAC	
CCOC(=O)c1nnc2n1CCN(C(=O)OC(C)(C)C)[C@H](C)C2	503850993	BLGSPYQZJNWUJO-SNVBAGLBSA-N	324.381	1.637	0	30	DDAC	
CCOC(=O)c1c(S(N)(=O)=O)c(C)n(-c2ccccc2)c1C	114473	GGINFADOSCSUHV-UHFFFAOYSA-N	322.386	1.918	0	30	DDAC	
C[C@H](O)COC(=O)CCCCCCCC(=O)OC[C@@H](C)O	31350964	HILXNQDVXRHFJW-BETUJISGSA-N	304.383	1.565	0	30	DDAC	
CC(=O)c1ccc(NCN2C(=O)/C(=C\N(C)C)NC2=S)cc1	102282	IGDNDYDSQFGCJJ-MDWZMJQESA-N	318.402	1.378	0	30	DDAC	
CC(C)(C)OC(=O)N1CCC[C@H](NCc2nccc(N)n2)CC1	97139124	DAVHNLSMJHLSFP-LBPRGKRZSA-N	321.425	1.938	0	30	DDAC	
CNS(=O)(=O)c1cc(C(=O)O)sc1Br	36983901	OQNHSGXIZPQGLR-UHFFFAOYSA-N	300.155	1.117	0	30	DDAC	
Cc1nn(C)c(N2CCN(C(=O)OC(C)(C)C)CC2)c1CO	536555963	YSHURAPWHQMHAU-UHFFFAOYSA-N	310.398	1.278	0	30	DDAC	
CC(C)(C)OC(=O)N1CCN(c2nnc(Cl)cc2N)CC1	202264974	KXBYFKJLKZNZRP-UHFFFAOYSA-N	313.789	1.769	0	30	DDAC	
CC(C)(C)NC[C@@H](O)c1ccc(O)c(CS(C)(=O)=O)c1	729	RTLJQOLVPIGICL-CYBMUJFWSA-N	301.408	1.358	0	30	DDAC	in-man
O=S(=O)(CCS(=O)(=O)c1cccs1)c1ccccc1	124710	WFMPVVSNZWVEEF-UHFFFAOYSA-N	316.425	1.996	0	30	DDAC	
CC(=O)N[C@@H]1C=C[C@@](O)(C2CCCCC2)[C@H]2OC(C)(C)O[C@H]21	2265351727	JMNVUYKVSNZVQQ-WBTNSWJXSA-N	309.406	1.892	0	30	DDAC	
CN1C(=O)CC[C@@H]1c1ccc(I)nc1	96503419	VSDJDIQKEYJLGJ-MRVPVSSYSA-N	302.115	1.980	0	30	DDAC	
CC(=O)NC(=O)CCSc1ccccc1C(=O)NC(C)=O	133974	DJALIOOHHCVQKU-UHFFFAOYSA-N	308.359	1.108	0	30	DDAC	
CC[C@@H](C(N)=O)C1(O)CCN([C@H]2CCc3ccccc3C2)CC1	33756029	VLEBMBYDUOAPKR-IRXDYDNUSA-N	316.445	1.882	0	30	DDAC	
CCOC(=O)c1nn(C(C)(C)CC)c2c1C[C@H](N[C@@H](C)CO)C2	953019522	PEFRFTNOCUBKTP-RYUDHWBXSA-N	323.437	1.643	0	30	DDAC	
Cc1cc2c(cc1C)O[C@@H](C(=O)N1CCCO[C@H](CN)C1)C2	571753872	QHEATQMPSDBNQU-GDBMZVCRSA-N	304.390	1.183	0	30	DDAC	
CC(C)(C)OC(=O)N1CCOC[C@H]1c1nccc(C(=O)O)n1	2265360983	MGZWTNLXUWRCBQ-JTQLQIEISA-N	309.322	1.483	0	30	DDAC	
CCCC[C@H](CC)COC(=O)C[C@](O)(CC(=O)O)C(=O)O	33986260	NWMWIZWLHXMUGJ-IINYFYTJSA-N	304.339	1.427	0	30	DDAC	
CC(C)(CC(=O)O)CC(=O)N1CCN(c2ccccn2)CC1	152838	YCEVDGUXNFHQEJ-UHFFFAOYSA-N	305.378	1.621	0	30	DDAC	
COc1cc(O)cc2c1C(=O)C[C@@](O)(c1ccc(O)cc1O)O2	1565504651	BTJVVRBDQPPUTE-INIZCTEOSA-N	318.281	1.623	0	30	DDAC	
COc1c(Cl)cc(Br)cc1S(N)(=O)=O	36948530	CWBKZDQHBGGFAR-UHFFFAOYSA-N	300.561	1.759	0	30	DDAC	in-vitro
O=C(N[C@@]1(Cc2ccccc2)COCOC1=O)c1ccccc1	4283169	ODNGQHYAPVREAK-SFHVURJKSA-N	311.337	1.929	0	30	DDAC	
Cc1ccc(OC[C@@H](O)CN2CCC(C(N)=O)CC2)cc1C	119197	XBOKFDFJTOYGCM-HNNXBMFYSA-N	306.406	1.240	0	30	DDAC	
CN1[C@H]2CC[C@H]1CC(NC(=O)CS(=O)(=O)c1ccccc1)C2	100243855	YFWQISPPCPCIPW-KBPBESRZSA-N	322.430	1.202	0	30	DDAC	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)N1CC=CS1(=O)=O	223562216	OOTDVTVUXFRIRN-AWEZNQCLSA-N	320.370	1.411	0	30	DDAC	
O=C(O)[C@H]1[C@H](C(=O)NCc2cccc(Cl)c2)[C@H]2C=C[C@H]1O2	247382651	JPDAVWLFAHZXJL-FDYHWXHSSA-N	307.733	1.610	0	30	DDAC	
COC(=O)[C@@H]1[C@@H](C(=O)O)CCCN1C(=O)OCc1ccccc1	261218989	KHLUPILDQJWPLQ-STQMWFEESA-N	321.329	1.661	0	30	DDAC	
COc1ccc2nc(-c3ccc(-n4c(=O)[nH][nH]c4=O)cc3)oc2c1	2564845	FODRMGLRJSXPDX-UHFFFAOYSA-N	324.296	1.671	0	30	DDAC	
Cc1onc(NC(=O)CSCC(=O)O)c1Br	154735	CMJFFJICEDWDAG-UHFFFAOYSA-N	309.141	1.502	0	30	DDAC	
COc1ccc(OC[C@@H](O)CNC(=O)c2cccs2)cc1	151547	LRWQFNMNDGTUKW-NSHDSACASA-N	307.371	1.926	0	30	DDAC	
COc1ccc(C[C@H](NC(C)=O)C(=O)O)c(Cl)c1OC	128311	VRBOHZZWHWHPEB-VIFPVBQESA-N	301.726	1.489	0	30	DDAC	
CCOC(=O)c1c(F)c(F)c(S(C)(=O)=O)c(F)c1F	131820	URMOULMVBKZNTF-UHFFFAOYSA-N	300.229	1.823	0	30	DDAC	
Cc1ncsc1/C=C\C1=C(C(=O)O)N2C(=O)[C@@H](N)[C@@H]2SC1	35995408	SDEIKNWRVHSKQN-QBQLBGLSSA-N	323.399	1.046	0	30	DDAC	in-vitro
COC(=O)[C@H]1C[C@H]2c3ccccc3N(C(C)=O)[C@H]2N1C(=O)OC	223681374	ZKMAGAPYZQZBHO-YUTCNCBUSA-N	318.329	1.477	0	30	DDAC	
COC(=O)[C@@H](C(=O)Nc1ccccn1)c1ccc(OC)cc1	953033609	AFNDQDXDHDXHNX-CQSZACIVSA-N	300.314	1.986	0	30	DDAC	
COC(=O)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)[C@H](C)O	95347918	AXVORJNIOQXCJY-WKEGUHRASA-N	306.145	1.646	0	30	DDAC	
CCS(=O)(=O)NCC1CCN(C(=O)OC(C)(C)C)CC1	101578810	UXVJPIPCYPZWNJ-UHFFFAOYSA-N	306.428	1.573	0	30	DDAC	
COC(=O)C1=C(C)N(CCc2ccccc2)C(=O)C1=CN(C)C	1383828	BMJJWGHNWNIFAV-UHFFFAOYSA-N	314.385	1.964	0	30	DDAC	
CC(C)(C)C(=O)Nc1ncccc1B(O)OC(C)(C)C(C)(C)O	2265356010	CWXQCTHPNOHJMI-UHFFFAOYSA-N	322.214	1.320	0	30	DDAC	
CCOC(=O)C(=CNc1ccc(C(=O)OC)o1)C(=O)OCC	3046318	ZQDPGYFHWFZWAN-UHFFFAOYSA-N	311.290	1.488	0	30	DDAC	
CCOC(=O)C(=Cc1c[nH]c2c(=O)[nH]c(C)nc12)C(=O)OCC	5807206	CQMBVHMXQLRGLJ-UHFFFAOYSA-N	319.317	1.069	0	30	DDAC	
CC[C@@H](Cc1ccc(OC)cc1)NCC(=O)[S@](=O)(O)=S	223480427	NSKDTAJOYHRPML-NSHDSACASA-N	317.432	1.352	0	30	DDAC	
CC(=O)N1CCc2cc(Br)c(S(N)(=O)=O)cc21	55579579	ASRYZMNMTDZOJB-UHFFFAOYSA-N	319.180	1.006	0	30	DDAC	
O=C(c1ccc(Br)cc1)N1CCS(=O)(=O)CC1	36163014	JZVOMFPVZJBLRG-UHFFFAOYSA-N	318.192	1.320	0	30	DDAC	
COCCOC(=O)c1cc(Br)c(N)c([N+](=O)[O-])c1	33608680	VSZRJUOHUCALQG-UHFFFAOYSA-N	319.111	1.743	0	30	DDAC	
COc1ccccc1S(=O)(=O)N1CCN[C@@H](CC(C)C)C1	39325683	OMGCTYUTAIVYSH-ZDUSSCGKSA-N	312.435	1.704	0	30	DDAC	
N[C@H](Cc1ccnc(Br)c1Br)C(=O)O	238599496	YKRAAFBCSSHBDZ-RXMQYKEDSA-N	323.972	1.561	0	30	DDAC	
NC[C@H](NCOCC1c2ccccc2-c2ccccc21)C(=O)O	521806769	BLAMHHRXGWCLSZ-KRWDZBQOSA-N	312.369	1.775	0	30	DDAC	
Cc1nn(C)c(C)c1S(=O)(=O)NCc1ccc2c(c1)CCO2	131688	GZJTWRLWFYCZJF-UHFFFAOYSA-N	321.402	1.450	0	30	DDAC	
C[C@@H]1CC[C@H](O)/C=C\C(=O)O[C@H](C)CC[C@H](O)/C=C\C(=O)O1	13660026	RBQNDQOKFICJGL-WZJCORALSA-N	312.362	1.258	0	30	DDAC	
CC(C)(C)OC(=O)N1CC[C@]2(COC[C@@H](CC(=O)O)O2)C1	757137067	IYXAXJPKGOLDGF-QMTHXVAHSA-N	301.339	1.256	0	30	DDAC	
CCOC(=O)NC(=O)C(=NNc1cccc(OC)c1)C(C)=O	254375901	IQLCTARDFAMVJU-UHFFFAOYSA-N	307.306	1.325	0	30	DDAC	
O=S1(=O)C[C@H](S(=O)(=O)c2ccccc2)c2ccccc21	169916	CNJUAZZMHLXYLA-AWEZNQCLSA-N	308.380	1.989	0	30	DDAC	
O=C(C[C@H]1NCCCNC1=O)Nc1cc(Cl)ccc1Cl	118117	UKQIBZOUIXWUBN-LLVKDONJSA-N	316.188	1.800	0	30	DDAC	
CCCCNC[C@H](O)c1ccc(O)c(OS(C)(=O)=O)c1	238791474	GBFORIOWSPPACS-LBPRGKRZSA-N	303.380	1.154	0	30	DDAC	
Cc1cc(=O)c2c(O)cc(O)c([C@@H]3CCN(C)C[C@@H]3O)c2o1	33849396	MOCVYVBNJQIVOV-RNCFNFMXSA-N	305.330	1.293	0	30	DDAC	
CCOC(=O)c1nn(C(C)(C)CC)c2c1C[C@H](N[C@H](C)CO)C2	953019520	PEFRFTNOCUBKTP-NEPJUHHUSA-N	323.437	1.643	0	30	DDAC	
Cn1nc(-c2ccccc2)cc1NC(=O)c1nccnc1C(=O)O	12340662	NFRXFVVHLIFKHY-UHFFFAOYSA-N	323.312	1.828	0	30	DDAC	
CCOC(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1N(C)C	888084733	IQDQOGXPXROUHT-VXGBXAGGSA-N	300.399	1.737	0	30	DDAC	
COc1cc(Cl)nc(-n2ncc(Cl)c(Cl)c2=O)n1	384927	JCNMEPJLDQUIIQ-UHFFFAOYSA-N	307.524	1.991	0	30	DDAC	
Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)c(O)c2)cc1	5299123	CDUAVAXMQCAYTC-UHFFFAOYSA-N	308.315	1.473	0	30	DDAC	
O=C(OC1C[C@@H]2CC[C@H](C1)N2C(=O)O)[C@@H](CO)c1ccccc1	201131700	HYQWFBNQOFYRBP-IXXDHKBRSA-N	319.357	1.979	0	30	DDAC	
COc1ccccc1CCNC(=O)c1nccnc1C(=O)O	147568	CHZKDLQXPMGYJF-UHFFFAOYSA-N	301.302	1.156	0	30	DDAC