smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(Cc1cccc([N+](=O)[O-])c1)N/N=C/c1ccc([N+](=O)[O-])o1	252490662	KYROMELKIZWNRR-RIYZIHGNSA-N	318.245	1.789	50	50	DDGA	
COc1nccnc1NNC(=O)C1(c2ccc(F)cc2)CC1	131997336	IHZLWIHNMVBUEY-UHFFFAOYSA-N	302.309	1.799	50	50	DDGA	
CN(C)c1cccc(C(=O)NNC(=O)C[C@@H]2C[C@H](O)C2(C)C)c1	1775999952	ZDTHCYYBGDTERW-JSGCOSHPSA-N	319.405	1.311	50	50	DDGA	
Cc1nc(C)c(C(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)s1	4989942	ZZLUQRYGRDBNAU-UHFFFAOYSA-N	320.330	1.743	50	50	DDGA	
CC(C)(C)OC(=O)N1CCC(Oc2cccc(B(O)O)c2)CC1	170019536	VVQXGKBHQDPRGB-UHFFFAOYSA-N	321.182	1.145	50	50	DDGA	
O=C(NNC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1ccco1	260160	QFDHQOXVWHQACF-UHFFFAOYSA-N	309.665	1.916	50	50	DDGA	
NC(=S)N/N=C1\[C@@H]2[C@@H]3[C@@H]4C[C@@H]2[C@H]2[C@H]4[C@@H](Br)[C@@H]3[C@H]12	245227825	WDKGDSOBYBOGRK-HASVVSQYSA-N	312.236	1.327	50	50	DDGA	
CC[C@@H](C)[C@@H](O)CC(=O)NCCSSCCC(=O)O	1875354762	OAAIFQJSECRLAY-ZJUUUORDSA-N	309.453	1.756	50	50	DDGA	
COC(=O)C[C@@H](NC(=O)CCl)c1ccc(OC)c(OC)c1	1323270907	ZEQIWNUUICHQTD-SNVBAGLBSA-N	315.753	1.663	50	50	DDGA	
C=CCNC(=O)C(=O)N/N=C/c1cccc(Br)c1	2892294	ZWPJLHAPRINWRF-OVCLIPMQSA-N	310.151	1.201	50	50	DDGA	
O=C(Cc1ccccn1)NNC(=O)C1(c2cccc(F)c2)CC1	115062966	IUFFJVVFDBCIBV-UHFFFAOYSA-N	313.332	1.642	50	50	DDGA	
Cc1ncsc1C(=O)NNC(=O)C(F)(F)c1ccccn1	156052700	RJUIXTDKOCJADZ-UHFFFAOYSA-N	312.301	1.400	50	50	DDGA	
Cc1c(Cl)cccc1NC(=O)c1cc(F)cc(B(O)O)c1	169744240	IGWBRSBUNMNBAM-UHFFFAOYSA-N	307.517	1.720	50	50	DDGA	
O=C(N/N=C/c1ccncc1)C(=O)Nc1ccccc1Cl	2383782	BYYUZQOKNAYTCU-RQZCQDPDSA-N	302.721	1.824	50	50	DDGA	
CC1=NNC(=O)[C@@H]1CCC(=O)N/N=C/c1ccc(N(C)C)cc1	100557088	WMZDXPKWYDIBIX-NGWPFTMJSA-N	315.377	1.105	50	50	DDGA	
NNC(=O)c1ccc(=O)n(Cc2cccc(C(F)(F)F)c2)c1	2508484	CSMBIYBHKMGQIU-UHFFFAOYSA-N	311.263	1.519	50	50	DDGA	
Cc1c(NC(=O)[C@@H](F)Cl)cccc1N1C(=O)CCNC1=O	2325897804	JNZLUWDFNBFADV-LLVKDONJSA-N	313.716	1.914	50	50	DDGA	
COc1ccccc1NC(=O)C(=O)N/N=C/c1ccc(O)cc1	2576169	VILGQUZUFLPKMU-LICLKQGHSA-N	313.313	1.490	50	50	DDGA	
OCC1C(CBr)C(CO)C1CBr	101002619	QITOXRISRFLXNN-UHFFFAOYSA-N	302.006	1.239	50	50	DDGA	
C=CCNC(=S)NNC(=O)c1ccc(Br)o1	2112707	VWIWBPOMEPJMPZ-UHFFFAOYSA-N	304.169	1.337	50	50	DDGA	
CSc1ccc(/C=N/NC(=O)Cc2c(O)n[nH]c2C)cc1	17015329	ZOJBVGDHIWXACY-OVCLIPMQSA-N	304.375	1.838	50	50	DDGA	
O=C(N/N=C/c1ccc(O)cc1O)c1cccc([N+](=O)[O-])c1	242918	XHRHMMOBXWGCGS-OVCLIPMQSA-N	301.258	1.770	50	50	DDGA	
COC(=O)CSC1=C(C#N)[C@H](c2ccsc2)CC(=O)N1	8973116	DEUNITGWHVVPNT-VIFPVBQESA-N	308.384	1.993	50	50	DDGA	aggregator
C[C@]1(C(=O)N2CCC[C@@H](C3OCCO3)C2)C[C@H]1Br	864056975	JASVBSQDAAYDOM-BREBYQMCSA-N	318.211	1.771	50	50	DDGA	
O=C(NNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1	2802026	DGKKGGSUZSDSOH-UHFFFAOYSA-N	310.762	1.963	50	50	DDGA	
CCOc1oc(C(=O)NNC(=O)[C@H](C)CSC)nc1C	585130147	JGGOKINISDQJHV-SSDOTTSWSA-N	301.368	1.142	50	50	DDGA	
Cc1ccc(NC(=O)c2ccc(B(O)O)cc2Cl)c(C)c1	169744036	ARWGKYWRSVTDSI-UHFFFAOYSA-N	303.554	1.889	50	50	DDGA	
C[C@H](Cl)C(=O)NCc1nnc2ccc(C(F)(F)F)cn12	1875364824	UZPXOZQNUNHLKT-LURJTMIESA-N	306.675	1.992	50	50	DDGA	
COc1ccc(OCC(=O)NNC(=O)c2cccc(O)c2)cc1	196369	DIJDHFUTNRICLH-UHFFFAOYSA-N	316.313	1.241	50	50	DDGA	biogenic
N#C[C@@H]1[C@H]2[C@H]3[C@@H]4O[C@@H]5C[C@H]([C@@H]4[C@@H]2I)[C@H]1[C@H]35	257358225	SHIHZVIVSYWWDD-RDSPCMHQSA-N	313.138	1.839	50	50	DDGA	
COc1ccccc1C(=O)NNC(=O)[C@@H]1CCCC[C@H]1C(=O)O	5515021	YABMYXCOYFFTDF-GHMZBOCLSA-N	320.345	1.347	50	50	DDGA	
O=C1C(=O)N(CCI)c2ccccc21	5738958	OBYVXAUONRVYHA-UHFFFAOYSA-N	301.083	1.651	50	50	DDGA	in-vivo
COc1cccc(/C=N/NC(=O)[C@@H]2COc3ccccc3O2)c1	291091	TURLNNZWPGFGTJ-HKJBKDEOSA-N	312.325	1.985	50	50	DDGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2ccccc2)cc1	2532848	KARMCIWVACCTOC-YBFXNURJSA-N	311.341	1.575	50	50	DDGA	
O=C(COc1ccc(Cl)cc1)NNC(=O)c1ccncc1	296424	WPGNOZHGQBNNBO-UHFFFAOYSA-N	305.721	1.575	50	50	DDGA	
C/C(=N\NC(=O)c1nn(C)cc1Br)c1ccncc1	13113476	BPUPEXMUULPLHO-OVCLIPMQSA-N	322.166	1.732	50	50	DDGA	
O=C1C[C@H]([C@@H]2C[C@H]3C(=O)OC(=O)[C@H]3c3ccccc32)C(=O)O1	113416231	JYCTWJFSRDBYJX-UZWSLXQKSA-N	300.266	1.047	50	50	DDGA	in-vitro
Cc1cccc(C)c1NC(=O)c1cc(B(O)O)ccc1Cl	169744368	AWNAAOLMVLBGET-UHFFFAOYSA-N	303.554	1.889	50	50	DDGA	
CC[C@H](Br)C(=O)N1CCN(c2ncccn2)CC1	32919742	FWRXAXJDIDKPIS-JTQLQIEISA-N	313.199	1.299	50	50	DDGA	
Cc1ccc(/C=N/NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)cc1	17056603	KMQDNVQONJPTDU-KNGSKEOJSA-N	323.418	1.117	50	50	DDGA	
CC(C)(C)COC(=O)c1ccc(C(F)(F)F)cc1B(O)O	196077842	FKFFRSYPSCAHAE-UHFFFAOYSA-N	304.073	1.588	50	50	DDGA	
Cc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)NN)cc1	448734	CEQREZAQBSQZLN-UKTHLTGXSA-N	301.371	1.817	50	50	DDGA	
C[C@@H]1COCCN1C(=O)C[C@@H](NC(=O)CCl)c1ccccc1	1875383942	HNQAEBHTMPOFBZ-TZMCWYRMSA-N	324.808	1.720	50	50	DDGA	
COc1ccccc1N1CCN(CC(=O)/C(C#N)=C(/C)N)CC1	208828198	IXTPUZSNXHPZKS-YPKPFQOOSA-N	314.389	1.143	50	50	DDGA	
CNC(=S)NNC(=O)[C@@H](C)Oc1ccc(Cl)c(C)c1	5941653	KMDINBBCOUIPSD-MRVPVSSYSA-N	301.799	1.541	50	50	DDGA	
O=C(N/N=C/c1ccccc1O)c1cc(=O)[nH]c2ccccc12	5062087	LNPIXLAODUWSKY-VCHYOVAHSA-N	307.309	1.998	50	50	DDGA	
COc1ncccc1C(=O)NCCSSCCC(=O)O	1875388655	KPTQWGUJUIKRKT-UHFFFAOYSA-N	316.404	1.676	50	50	DDGA	
Cc1cc2c(c(=O)[nH]1)[C@H](c1ccc3c(c1)OCO3)C(C#N)=C(N)O2	9358817	PTPCYYFTAYQWOF-CQSZACIVSA-N	323.308	1.630	50	50	DDGA	
CC(C)C[C@@H](NC(=O)[C@@H](C)Cl)C(=O)N1CCC(CO)CC1	1875378196	XBRJXXQLCILNFA-DGCLKSJQSA-N	318.845	1.376	50	50	DDGA	
CCNC(=S)NNC(=O)[C@H](C)Oc1ccccc1Cl	6655176	DHBMKUFKGVLRQZ-QMMMGPOBSA-N	301.799	1.623	50	50	DDGA	
O=C(NNC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O)c1ccc(F)cc1	229532839	NFXBWGYUAOSLJE-XRRVDJEJSA-N	318.304	1.110	50	50	DDGA	
COc1cc(/C=N/NC(=O)c2sc(N)nc2C)ccc1O	118957	AMHQGUWEVRTTJB-GIDUJCDVSA-N	306.347	1.512	50	50	DDGA	
CNC(=O)NNC(=O)[C@@]1(c2ccccc2)C[C@@H]1Br	1142142401	PJGKNDGCWWNTID-JOYOIKCWSA-N	312.167	1.052	50	50	DDGA	
CC(=O)Nc1ccc(C(=O)NNC(=O)C2[C@@H]3CCCC[C@@H]23)cc1	256233	ZYGRGGOWNUBICJ-ZIAGYGMSSA-N	315.373	1.842	50	50	DDGA	
Cc1cc(C(=O)N/N=C(\CCC(=O)O)c2ccccc2)n[nH]1	4906005	SNGBXEQOMYYSEW-SFQUDFHCSA-N	300.318	1.717	50	50	DDGA	
N#CC1=C(N)Oc2ccccc2[C@@]12C(=O)Nc1cc(N)ccc12	528435	YFFMWXXDCVPWNZ-QGZVFWFLSA-N	304.309	1.593	50	50	DDGA	
O=C(N/N=C/c1ccc(O)c(O)c1)c1cccc([N+](=O)[O-])c1	125283	ZXDFXUDRSGQHHY-OVCLIPMQSA-N	301.258	1.770	50	50	DDGA	
O=C(O)C[C@H](C(=O)O)P(=O)(c1ccccc1)c1ccccc1	8572805	DOCFZNCIVHTBFL-CQSZACIVSA-N	318.265	1.928	50	50	DDGA	
O=C(N/N=C\c1cccs1)C1=NNC(=O)[C@@H]2C=CC=C[C@@H]12	23115037	ZCCQOQZIPMGGGJ-UFCGYKGRSA-N	300.343	1.042	50	50	DDGA	
N#C/C(=C\C=C\c1ccccc1)C(=O)N[C@H]1CCS(=O)(=O)C1	4926954	HIZRJTUEEKCQPM-WHWTWWSZSA-N	316.382	1.453	50	50	DDGA	
CC1(C)OB(c2ccc3cc(C(=O)NN)ccc3c2)OC1(C)C	170004219	GKAXXTWZKLQJPJ-UHFFFAOYSA-N	312.178	1.743	50	50	DDGA	
CCOC(=O)[C@H](CCc1ccccc1)N1C(=O)OC(=O)[C@@H]1C	100009575	GFZFELCFSBCPDB-AAEUAGOBSA-N	305.330	1.918	50	50	DDGA	in-vitro
CCc1ccc(S(=O)(=O)NNC(=O)c2ccccc2)cc1	1202209	AOZKFLCTYLTIGY-UHFFFAOYSA-N	304.371	1.872	50	50	DDGA	
Cc1ccc(NC(=O)C(=O)NNC(=O)c2ccco2)cc1Cl	2965439	UHPICLNIUBPPDK-UHFFFAOYSA-N	321.720	1.641	50	50	DDGA	
CNNC(=O)C(=O)c1cc(OC)cc2c1NC(C)(C)C=C2C	2325809643	SWGASQOOCWVBIA-UHFFFAOYSA-N	303.362	1.736	50	50	DDGA	
COC(=O)c1ccc(NNC(=O)c2ccc3cc[nH]c3n2)nc1	779543285	XLSFSFWWIQFVPH-UHFFFAOYSA-N	311.301	1.501	50	50	DDGA	
COc1nccnc1NNC(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1	132001594	LQHAJHSNIIKYGX-VXGBXAGGSA-N	302.309	1.871	50	50	DDGA	
OB(O)c1ccccc1COc1ccc(OC(F)(F)F)cc1	169877277	VVFYLZIEJWOSIP-UHFFFAOYSA-N	312.052	1.844	50	50	DDGA	
CCOc1ccc(NC(=O)C(=O)N/N=C/c2cccnc2)cc1	2421697	LWHABUHBRDQMAL-WOJGMQOQSA-N	312.329	1.569	50	50	DDGA	
Cc1ccc(O[C@H](C)C(=O)NNC(=O)CCCC(=O)O)cc1C	2110896	BNXUJTPQLRDQGT-GFCCVEGCSA-N	322.361	1.473	50	50	DDGA	
C[C@H](Cl)C(=O)N1CCNC(=O)[C@@H]1Cc1nc2ccccc2o1	1875377554	HAUHPWMSFHLPJB-ONGXEEELSA-N	321.764	1.325	50	50	DDGA	
C[C@@H]1CCc2c(sc3ncn([C@H](C)C(=O)NN)c(=O)c23)C1	150430	ZTLHPUHGWUHGHQ-HTQZYQBOSA-N	306.391	1.134	50	50	DDGA	
O=C1OC(=O)[C@@H]2C[C@H]([C@@H]3CC[C@H]4C(=O)OC(=O)[C@@H]4C3)CC[C@H]12	103546488	SNHKMHUMILUWSJ-ZZLGJBLRSA-N	306.314	1.218	50	50	DDGA	in-vitro
O=C(N[C@H]1C[C@@H](O)C1)[C@@]1(c2ccccc2)C[C@@H]1Br	1137441740	MBOKTWGRHDEWBT-KZVDOYCCSA-N	310.191	1.731	50	50	DDGA	
OB(O)c1c(C(F)(F)F)ccc2c1cnn2[C@@H]1CCCCO1	575631001	BBKJULLPGUPACE-NSHDSACASA-N	314.072	1.434	50	50	DDGA	
O=C(Nc1ccccc1Br)c1cccc(B(O)O)c1	169745123	NNXAOPXQCCLTAC-UHFFFAOYSA-N	319.951	1.381	50	50	DDGA	in-vitro
N#CC1=C(N)Oc2nc[nH]c(=O)c2[C@@H]1c1ccccc1Cl	12375467	XFDFDDJESQERLM-SNVBAGLBSA-N	300.705	1.641	50	50	DDGA	
NS(=O)(=O)C1CN(C(=O)CCCC[C@@H]2CCSS2)C1	910515846	IEUSOOUOACBCNE-SECBINFHSA-N	324.493	1.200	50	50	DDGA	
COc1cc(/C=N/NC(=O)COc2ccccc2)ccc1O	261276	HNDWHEJMMPURII-LICLKQGHSA-N	300.314	1.930	50	50	DDGA	biogenic
COCC(=O)NNC(=S)Nc1ccc(Cl)c(Cl)c1	2852861	HHWCMFFTIKAGAP-UHFFFAOYSA-N	308.190	1.957	50	50	DDGA	
COc1ccc(/C=N/NC(=O)C(F)(F)F)c(OC)c1OC	2754266	SXGWEOLGAMZGHG-OMCISZLKSA-N	306.240	1.725	50	50	DDGA	
COc1ccc(OCC(=O)NNC(=O)NC2CCCCC2)cc1	2561682	DZOFFGACCSQWIX-UHFFFAOYSA-N	321.377	1.737	50	50	DDGA	
Cc1nc(C(=O)NNC(=S)NCCc2cccs2)c(C)o1	293075331	QWMFLEJZEXATSA-UHFFFAOYSA-N	324.431	1.705	50	50	DDGA	
CC(C)(C)OC(=O)N1[C@H](CNC(=O)CCl)C[C@H]2COC[C@H]21	1875369832	LPKKFLVNOSAGAK-GARJFASQSA-N	318.801	1.366	50	50	DDGA	
CCCc1[nH]nc2c1C1(CCN(C(C)=O)CC1)C(C#N)=C(N)O2	499359	VGWLSNMEHITNDN-UHFFFAOYSA-N	315.377	1.329	50	50	DDGA	
Cc1scc(C(=O)NNC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c1C	2783229	RWQHNNJDAIRTOO-GHMZBOCLSA-N	322.386	1.793	50	50	DDGA	
CN(NC(=O)c1nn(C)c2c1CCCC2)C(=O)OC(C)(C)C	496497179	FEKIZGWMCRTYOO-UHFFFAOYSA-N	308.382	1.811	50	50	DDGA	
Cc1[nH]nc(O)c1CC(=O)N/N=C/c1ccc(N(C)C)cc1	264868	ZSQYCFONDGKIFQ-CXUHLZMHSA-N	301.350	1.183	50	50	DDGA	
Cc1ccc(NC(=O)c2cccc(B(O)O)c2F)cc1Cl	169744659	IYNGTUMIQBPKCG-UHFFFAOYSA-N	307.517	1.720	50	50	DDGA	
CC(C)(C)OC(=O)N1C[C@H](CNC(=O)CCl)OCC1(C)C	1875372444	GJLUPUNOSQIUQH-JTQLQIEISA-N	320.817	1.756	50	50	DDGA	
C=CCNC(=S)NNC(=O)COc1cc(C)ccc1Cl	17052615	RJFBJJQFBBJUCA-UHFFFAOYSA-N	313.810	1.709	50	50	DDGA	
C/C(=N\NC(=O)Cn1nnc2ccccc21)c1ccccc1O	5620943	DXUFPZSWNSRMQY-GZTJUZNOSA-N	309.329	1.677	50	50	DDGA	
C[C@H](Cl)C(=O)N[C@H](C(=O)N=c1cc[nH][nH]1)c1ccccc1	1875363709	ULVPMVHQKMEGLH-CABZTGNLSA-N	306.753	1.255	50	50	DDGA	
Cc1ocnc1C(=O)NNC(=O)C(C)(C)C1=CCSCC1	2325797362	HLLRKRNSPQTCQL-UHFFFAOYSA-N	309.391	1.834	50	50	DDGA	
CC[C@@H](NC(=O)c1ccc(B(O)O)c(C=O)c1)C1CCCCC1	2325873455	HTWQWIBALFXEDG-MRXNPFEDSA-N	317.194	1.268	50	50	DDGA	
O=C(NNC(=S)Nc1ccc2c(c1)OCO2)c1ccccn1	609052	DQNQGHRPEIGZDR-UHFFFAOYSA-N	316.342	1.442	50	50	DDGA	
Cc1cc(C)cc(O[C@H](C)C(=O)NNC(=O)CCCC(=O)O)c1	6825787	OKQAFMJQAZHVEO-GFCCVEGCSA-N	322.361	1.473	50	50	DDGA	
COc1ccc(/C=N/NC(=O)COc2ccccc2)cc1O	271270	SVIFTBJXXPXWHA-LICLKQGHSA-N	300.314	1.930	50	50	DDGA	
COc1ccc(/C=N/NC(=O)c2cc(C3CC3)n[nH]2)cc1O	5687035	BHZRFKZDBYYCBR-LZYBPNLTSA-N	300.318	1.765	50	50	DDGA	
O=C(N/N=C/c1ccc2c(c1)OCO2)C(=O)NC1CCCCC1	2900529	HIXHFMMFKKWWFU-RQZCQDPDSA-N	317.345	1.314	50	50	DDGA	
Cc1cc(C(=O)NNC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)cs1	245227348	CZGFSPZQBIMQAG-GAIPPQHRSA-N	320.370	1.340	50	50	DDGA	
CCOC(=O)CNC1=C(C#N)C(=O)C[C@H](c2ccc(C)o2)C1	100783081	XRTHWGIXPYFCFH-LLVKDONJSA-N	302.330	1.965	50	50	DDGA	
CN(C)P(=O)(N=P(N(C)C)(N(C)C)N(C)C)N(C)C	100651327	RVZIHXHEDQCEED-UHFFFAOYSA-N	312.339	1.849	50	50	DDGA	
NNC(=O)c1ccn(COc2cccc(Cl)c2Cl)n1	2535590	CJBMJTYFEMFWDF-UHFFFAOYSA-N	301.133	1.830	50	50	DDGA	
Cc1cc(C)cc(O[C@@H](C)C(=O)NNC(=O)CCC(=O)O)c1	6825776	IDXFGNZODOJOCV-NSHDSACASA-N	308.334	1.083	50	50	DDGA	
O=C(NNC(=O)[C@H]1CCCS1)[C@H]1CCO[C@@H]1c1ccccc1	276776822	ULDAVIPGGMCAMH-BFHYXJOUSA-N	320.414	1.807	50	50	DDGA	
COc1ccc(/C=N/NC(=O)C(=O)Nc2nccs2)cc1	3091591	GEWKOQCLBAZPSA-OVCLIPMQSA-N	304.331	1.241	50	50	DDGA	
COc1cccc(C2C(C#N)=C(N)SC(N)=C2C#N)c1OC	19872563	GDFOYMXBCPLTMS-UHFFFAOYSA-N	314.370	1.922	50	50	DDGA	
C[C@@H](Cl)C(=O)N(Cc1ccccc1)[C@@H]1C=CS(=O)(=O)C1	1875363861	BZBHNULQRWTPLD-DGCLKSJQSA-N	313.806	1.953	50	50	DDGA	
COc1cc(C/C(=C/C#N)N2CCOCC2)cc(OC)c1OC	392072	JPDBRFMYBMFVMI-CPSFFCFKSA-N	318.373	1.995	50	50	DDGA	
CCCN1CCC[C@H](C(=O)NNC(=O)c2ccccc2OC)C1	904217745	PWWUOGCYZCVBTF-ZDUSSCGKSA-N	319.405	1.578	50	50	DDGA	
Nc1nonc1C(=O)N/N=C/c1ccc(Cl)c(Cl)c1	408822800	WTZIRSBYQOMAPE-LNKIKWGQSA-N	300.105	1.723	50	50	DDGA	
CC(C)(C)CC(=O)NNS(=O)(=O)CCOCC1CCC1	585119672	PCIGYLYGVQNBEY-UHFFFAOYSA-N	306.428	1.190	50	50	DDGA	
Cc1cnn(CCC(=O)NNC(=S)Nc2ccc(F)cc2)c1	8672579	QGXKYBUXKRITGC-UHFFFAOYSA-N	321.381	1.739	50	50	DDGA	
Cc1scc(C(=O)NNC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c1C	2783228	RWQHNNJDAIRTOO-WDEREUQCSA-N	322.386	1.793	50	50	DDGA	
CN(C)c1cccc(C(=O)N/N=C/c2ccc(C(N)=O)cc2)c1	1875258954	YFDBCJFWPUCZAK-YBFXNURJSA-N	310.357	1.615	50	50	DDGA	
CCOC(=O)NNC(C)=C1C(=O)CC(c2ccco2)CC1=O	2080384100	VHOIVSRVZPZTHE-UHFFFAOYSA-N	306.318	1.820	50	50	DDGA	
COC(=O)C1=C(C)OC(N)=C(C#N)[C@@]12C(=O)Nc1ccccc12	50142	VAFPLRVGDUHTRR-MRXNPFEDSA-N	311.297	1.048	50	50	DDGA	
CCCCNC(=S)NNC(=O)c1ccc(Br)o1	8684116	IUTONUKIQOIPTI-UHFFFAOYSA-N	320.212	1.951	50	50	DDGA	
NNC(=O)c1ccn(COc2c(Cl)cccc2Cl)n1	4294108	QRWFPNAMRARUMV-UHFFFAOYSA-N	301.133	1.830	50	50	DDGA	
O=C(N/N=C/c1cccnc1)c1cccc(N2CCCC2=O)c1	290932	UGVHEQDRKGZQCN-XDHOZWIPSA-N	308.341	1.972	50	50	DDGA	
Cc1ccc(NC(=O)NCC(=O)N/N=C/c2ccccc2)nc1	2172407	XUVUJTZTTRMPPJ-VXLYETTFSA-N	311.345	1.662	50	50	DDGA	
Cn1ccnc1COc1ccc(CCNC(=O)CCl)cc1	1875378641	IQUCMBKICHDYFU-UHFFFAOYSA-N	307.781	1.897	50	50	DDGA	
CC(=O)N[C@@]1(c2nc(C)cs2)CCN(C(=O)[C@H](C)Cl)C1	1875379991	BLFLHDXPEDOURP-ZANVPECISA-N	315.826	1.643	50	50	DDGA	
O=C(N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1cnccn1	4887648	JQYTTZJHAMHMEO-OMCISZLKSA-N	305.681	1.802	50	50	DDGA	
CNC(=S)NNC(=O)COc1cc(Cl)ccc1Cl	6734698	RAABFXCEVUNBSW-UHFFFAOYSA-N	308.190	1.497	50	50	DDGA	
C[C@H]1CCc2c(C(=O)NNC(=O)CCC(=O)O)csc2C1	2735861	FYBRCFYSJFUQFR-QMMMGPOBSA-N	310.375	1.499	50	50	DDGA	
CC1=NNC(=O)[C@H]1CC(=O)N/N=C/c1ccc(C(C)(C)C)cc1	100567828	WVYLUSKWHGCYNW-XKYMITNMSA-N	314.389	1.946	50	50	DDGA	
C/C(=N\NC(=O)c1n[nH]c2c1CCC2)c1ccc([N+](=O)[O-])cc1	5403139	UCVWBNXAVIKPEK-CXUHLZMHSA-N	313.317	1.961	50	50	DDGA	
CN(C)c1ccc(/C=N/NC(=O)CNC(=O)c2ccco2)cc1	1880823	QCFVUGDGCMBHAM-VCHYOVAHSA-N	314.345	1.226	50	50	DDGA	
C[C@@H](Br)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	1690196	DMSBFCNMHVOUMI-SCZZXKLOSA-N	300.152	1.582	50	50	DDGA	
CCOC(=O)C1=C(CCl)OC(N)=C(C#N)[C@H]1c1cccnc1	58561	ANYUTPWNLBVTJA-GFCCVEGCSA-N	319.748	1.945	50	50	DDGA	
Cc1ncsc1C(=O)NNC(=O)[C@H]1OCCc2ccccc21	119666732	DZJFFXQTXBXAOG-LBPRGKRZSA-N	317.370	1.527	50	50	DDGA	
Cc1nc(CC(=O)NN)sc1C(=O)NCc1ccc(F)cc1	1775973336	QHMYJOONGJKXOG-UHFFFAOYSA-N	322.365	1.053	50	50	DDGA	
CCOC(=O)C1=C(CCl)NC(=O)N[C@H]1c1cnn(CC)c1	4294257	AIOBCRFZCPVKNU-NSHDSACASA-N	312.757	1.313	50	50	DDGA	
COc1ccc(/C=N/NC(=O)c2n[nH]c3c2CCC3)cc1OC	5295372	BBWLQXLARIDEMO-RQZCQDPDSA-N	314.345	1.680	50	50	DDGA	
CC(C)CC(=O)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1	2866280	GNXQJDDYSMMYSN-UHFFFAOYSA-N	324.362	1.276	50	50	DDGA	
CCOC(=O)CN1C(=O)/C(=N\NC(=O)OCC)c2ccccc21	6871881	CZGDULNZNIWNTL-SSZFMOIBSA-N	319.317	1.047	50	50	DDGA	
CCOc1cc(/C=N/NC(=O)Cc2cccn2C)ccc1O	39948141	WTYQHOQRDPWUHA-GZTJUZNOSA-N	301.346	1.822	50	50	DDGA	
O=C(COc1ccccc1)NNC(=O)[C@@H]1CCCC[C@H]1C(=O)O	5604052	YJWMAZPYUBMSDI-CHWSQXEVSA-N	320.345	1.104	50	50	DDGA	
COc1cc(/C=N/NC(=O)c2n[nH]c3c2CCCC3)ccc1O	435386	IZAYIURUJWBVKT-RQZCQDPDSA-N	314.345	1.767	50	50	DDGA	
C[C@H](Cl)C(=O)N1C[C@H](C#N)[C@@]2(C1)C(=O)Nc1ccccc12	1875377804	NYFOGYNRURZMCC-AMJWSMQMSA-N	303.749	1.486	50	50	DDGA	
COc1cc(OC)cc(C(=O)N/N=C\c2cn(C)nc2C)c1	5697226	PRZZIXDWKNBTSS-PXNMLYILSA-N	302.334	1.510	50	50	DDGA	
COc1cc(/C=N/NC(=O)c2cccnc2)cc([N+](=O)[O-])c1O	36107998	SNJOTYIFXMXYFA-FRKPEAEDSA-N	316.273	1.468	50	50	DDGA	
Cc1nn(C)c(C)c1C(=O)NNC(=O)c1ccc(Cl)cc1	6184290	JNHANRQVIOPAEX-UHFFFAOYSA-N	306.753	1.765	50	50	DDGA	
COC(=O)c1ccc(/C=N/NC(=O)c2ccc(O)cc2O)cc1	43761093	GVOCJHHJWGBPPI-RQZCQDPDSA-N	314.297	1.648	50	50	DDGA	
O=C(CCl)NC[C@H](O)c1cc(Cl)c2c(c1)OCCO2	1116438704	YLKYUBLQNNDMAE-VIFPVBQESA-N	306.145	1.500	50	50	DDGA	
O=C(CCl)NCCN(Cc1ccccc1)c1ncccn1	1875379872	YREWLGQTSHBXIN-UHFFFAOYSA-N	304.781	1.838	50	50	DDGA	
COC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cc([N+](=O)[O-])cs1	2489551	BVLSFKDBEYDSEU-LLVKDONJSA-N	321.314	1.911	50	50	DDGA	
NC(=O)N/N=C/c1cc(CSc2nnc(N)s2)cs1	4720655	DZWMIHRRNJCKAV-SWGQDTFXSA-N	314.421	1.476	50	50	DDGA	
CCn1cc(/C=C(/C#N)C(=O)NCc2ccc3c(c2)OCO3)cn1	6961812	BAPCCBHRNRLMLU-RZNTYIFUSA-N	324.340	1.855	50	50	DDGA	
COC(=O)c1ccc(/C=N/NC(=O)Cc2ccc(O)cc2)cc1	13331863	ZTFNKVPTMJFWFD-WOJGMQOQSA-N	312.325	1.872	50	50	DDGA	
N#C[C@@H]1[C@@H]2[C@H](I)[C@@H]3[C@H]4O[C@@H]5C[C@H]3[C@H]1[C@@H]5[C@H]42	257358226	SHIHZVIVSYWWDD-WHGJNNMOSA-N	313.138	1.839	50	50	DDGA	
O=C(NNC(=O)c1ccccc1OC(F)F)c1ccncc1	119269	FMCIAXAOINQYBR-UHFFFAOYSA-N	307.256	1.758	50	50	DDGA	
N#CC1=C(N)Oc2c(nc(O)[nH]c2=O)[C@H]1c1ccccc1Cl	1505027	LNBYEAIRIPFLCI-VIFPVBQESA-N	316.704	1.347	50	50	DDGA	
Cc1ccsc1C(=O)NNC(=O)[C@H]1CC=CC[C@@H]1C(=O)O	372663	HIMMHTKKVBULHV-UWVGGRQHSA-N	308.359	1.485	50	50	DDGA	
COc1c(O)ccc(/C=N/NC(=O)c2cccnc2)c1[N+](=O)[O-]	438093	NQJIGPVOJXMWIF-LZYBPNLTSA-N	316.273	1.468	50	50	DDGA	
COc1ccc(/C=C(\C#N)c2n[nH]c(Cn3cncn3)n2)cc1	4051589	YTVKCLLZBWSTTL-WUXMJOGZSA-N	307.317	1.517	50	50	DDGA	
C[C@H](Cl)C(=O)N[C@@H](C)C(=O)Nc1ccc(-n2cncn2)cc1	1875364722	RQMFXPQEBPGWNQ-UWVGGRQHSA-N	321.768	1.338	50	50	DDGA	
COc1ccc2c(c1)/C(=N/NC(=O)c1cc(C)on1)C(=O)N2	17024908	OJIILUXXFSNWHZ-UHFFFAOYSA-N	300.274	1.078	50	50	DDGA	
O=C(CCCO)NN=Cc1cc(Br)ccc1O	245236246	RDEZHAKSHNTDNP-UHFFFAOYSA-N	301.140	1.377	50	50	DDGA	
Cc1n[nH]c2c1[C@H](c1ccc([N+](=O)[O-])s1)C(C#N)=C(N)O2	4354296	ZJXMLLGSAWDFMB-JTQLQIEISA-N	303.303	1.906	50	50	DDGA	
NNC(=O)CCn1nc(-c2ccccc2)c2ccccc2c1=O	2544907	ZDIDWDUGLADZLB-UHFFFAOYSA-N	308.341	1.444	50	50	DDGA	
CC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](CC(C)C)[C@H]2C1	34954800	OMYWPGVFOUUMNX-JKSUJKDBSA-N	323.400	1.837	50	50	DDGA	
COC(=O)c1c(F)cccc1NNC(=O)[C@@H]1CCCCC(=O)N1	585087452	MTGPTBAATJNCPQ-NSHDSACASA-N	323.324	1.114	50	50	DDGA	
COC(=O)Cc1csc(N(C(=O)COC(C)C)N(C)C)n1	585125268	MCDKNFZIPZOOFA-UHFFFAOYSA-N	315.395	1.093	50	50	DDGA	
Cc1ccc(O)c(/C=N/NC(=O)[C@@H]2COc3ccccc3O2)c1	291073	WNRXYUIATPGBPJ-ZJTXRKTBSA-N	312.325	1.991	50	50	DDGA	
Cc1ccc(NC(=O)c2cc(F)cc(B(O)O)c2)c(Cl)c1	169744375	SMUBLJYXUBETGV-UHFFFAOYSA-N	307.517	1.720	50	50	DDGA	
O=C(CCl)N1CCC(S(=O)(=O)c2ccc(F)cc2)CC1	1875368608	DWRPQXQVWOEDEY-UHFFFAOYSA-N	319.785	1.829	50	50	DDGA	
O=C(O)[C@H](Br)[C@H](Br)CBr	3074800	ONAAHORAKSRPPP-PWNYCUMCSA-N	324.794	1.993	50	50	DDGA	
COC(=O)C1=C(C(OC)OC)OC(N)=C(C#N)[C@@H]1c1ccco1	4529436	WERLGCSZFUOBAK-SNVBAGLBSA-N	320.301	1.133	50	50	DDGA	
N#C/C(=C\c1ccc2c(c1)OCO2)c1nn(CCO)c(N)c1C#N	5017738	DXDHQFJOCFMXFN-VZUCSPMQSA-N	323.312	1.122	50	50	DDGA	
O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(B(O)O)c1	196162463	SFOKKGMXRCKLIA-UHFFFAOYSA-N	309.052	1.638	50	50	DDGA	
N#CC1(C#N)CC(C=O)=C(N)[C@]1(C#N)CC(=O)[C@H]1C[C@H]2C=C[C@H]1C2	1848443945	OOMYPMPEVXJGRR-MMNXLFCMSA-N	320.352	1.517	50	50	DDGA	
O=C1Nc2ccccc2/C1=N\NC(=O)c1cc(-c2ccco2)n[nH]1	18086522	KIUWAPWLXGMSGF-UHFFFAOYSA-N	321.296	1.756	50	50	DDGA	
O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)[C@H]1CC12CCC2	225513	GZRPKKZUSPUCLN-JYMRLUDQSA-N	317.301	1.964	50	50	DDGA	
CCCCNC(=S)NNC(=O)c1c(Cl)c(C)nn1C	8855129	NOARQKCUDUGMEB-UHFFFAOYSA-N	303.819	1.291	50	50	DDGA	
COc1ccc(/C=N/NC(=O)Cc2cccn2C)cc1[N+](=O)[O-]	434846	ITINPYJOQLUTGI-MHWRWJLKSA-N	316.317	1.635	50	50	DDGA	
Nc1nonc1C(=O)N/N=C/c1c(Cl)cccc1Cl	64325	BYWUAKBVHBRKFT-LNKIKWGQSA-N	300.105	1.723	50	50	DDGA	
N#Cc1ccccc1OCC(=O)N/N=C/c1cccc([N+](=O)[O-])c1	289381	ZOCUFHNHAUQRBE-VCHYOVAHSA-N	324.296	1.996	50	50	DDGA	
CCNC(=S)NNC(=O)COc1cc(C)c(Cl)c(C)c1	6655123	YYQSCNJYMMQVBV-UHFFFAOYSA-N	315.826	1.851	50	50	DDGA	
O=C(NCc1ccccc1F)c1ccc(B(O)O)cc1Cl	169744100	GFDNQVBWLLPSIK-UHFFFAOYSA-N	307.517	1.089	50	50	DDGA	
Cc1ccccc1C(=O)NCC(=O)N/N=C/c1ccccc1O	4283421	UFQCUIFEBSYPMJ-VXLYETTFSA-N	311.341	1.581	50	50	DDGA	
Cn1cc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccco4)c32)cn1	6828226	MHKCAMHWWXGVKW-LLVKDONJSA-N	308.301	1.621	50	50	DDGA	
Cc1cccc(/C=N/NC(=O)[C@@H]2COc3ccccc3O2)c1O	13896626	DLNQLMPUMQMXAA-UPAIAECRSA-N	312.325	1.991	50	50	DDGA	
Cc1ccsc1C(=O)NNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O	372665	HIMMHTKKVBULHV-ZJUUUORDSA-N	308.359	1.485	50	50	DDGA	
Cc1ccccc1S(=O)(=O)Nc1cccc(C(=O)NN)c1	3833028	LINAKYGKMCSCMW-UHFFFAOYSA-N	305.359	1.399	50	50	DDGA	
COC(=O)c1c(NC(=S)NNC(C)=O)sc2c1CCC2	6317907	FYFAFRXNGYHHMU-UHFFFAOYSA-N	313.404	1.361	50	50	DDGA	
CC1(C)CC[C@H](C(=O)NNC(=O)c2ccccc2)[C@]1(C)C(=O)O	12384473	KHBJIHCDQYGNCA-SJKOYZFVSA-N	318.373	1.975	50	50	DDGA	
CCCCS(=O)(=O)N1CC[C@@H](CNC(=O)[C@@H](C)Cl)C1	1875376351	UDGPUJDGXPJGLP-MNOVXSKESA-N	310.847	1.182	50	50	DDGA	
COc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1OC	51741	PVSHQHZHTSCVJJ-UHFFFAOYSA-N	314.370	1.922	50	50	DDGA	
Cc1nn(C)c(NNC(=O)[C@H]2C[C@@H]2c2ccc(F)cc2)c1C#N	1875344672	IPAWSYXTGJNKTF-OLZOCXBDSA-N	313.336	1.986	50	50	DDGA	
O=C(NNC(=O)[C@@H]1C[C@@H]1C1CCC1)[C@H]1COc2ccccc2O1	170653064	YFOBCRUPCIWOBX-LALPHHSUSA-N	316.357	1.410	50	50	DDGA	
COc1ccc(OC)c([C@H]2C(C#N)=C(N)Oc3[nH]nc(C)c32)c1	4592603	YRAYVHAAIPGYIB-AWEZNQCLSA-N	312.329	1.954	50	50	DDGA	
C[C@@H](Cl)C(=O)NC[C@H]1CCCN(c2nccn3cnnc23)C1	1875364869	WUVGYLBTOUOWJX-GHMZBOCLSA-N	322.800	1.084	50	50	DDGA	
Cc1ccc(NC(=O)c2cc(B(O)O)ccc2Cl)c(C)c1	169744419	MKDFTWLBLBXYKS-UHFFFAOYSA-N	303.554	1.889	50	50	DDGA	
Cc1cc(Cl)ccc1OCC(=O)NNC(=O)[C@H]1CCCO1	260252	BLJWDOXVPYZWBN-GFCCVEGCSA-N	312.753	1.354	50	50	DDGA	
O=C1OC(=O)[C@@H]2C[C@H](Br)[C@@H](Br)C[C@H]12	100872860	MTFOVFKEUAKPNY-FSIIMWSLSA-N	311.957	1.623	50	50	DDGA	
CN(C)CC(=O)NNC(=O)C12CC3C[C@](C)(C1)C[C@@](C)(C3)C2	113425665	KIDXHDCAHFARCA-TWDRJXRQSA-N	307.438	1.692	50	50	DDGA	
C[C@H]1CN([C@@H](CNC(=O)CCl)c2cccs2)CCO1	1875364609	YCGJLQUUBKJXIV-QWRGUYRKSA-N	302.827	1.865	50	50	DDGA	
C[C@H](Cl)C(=O)Nc1ccc([C@@]2(C)NC(=O)N(C)C2=O)cc1	1875378157	WOZSAFSYDHQCNN-RMLUDKJBSA-N	309.753	1.649	50	50	DDGA	
O=C(NNC(=O)c1nc(C2CC2)n2ccccc12)c1ccoc1	1875256319	JAJKDFWCWNJJQB-UHFFFAOYSA-N	310.313	1.880	50	50	DDGA	
O=C(O)CCCCCC(=O)N/N=C/c1ccccc1C(=O)O	57218695	ABKJCDILEUEJSH-MHWRWJLKSA-N	306.318	1.870	50	50	DDGA	in-vitro
COc1ccc(/C=N/NC(=O)C(=O)NC(C)(C)C)c(OC)c1	2910001	RUZFXRQHQCARBM-CXUHLZMHSA-N	307.350	1.069	50	50	DDGA	
COc1cc(/C=N/NC(=O)CC(=O)NCC(C)C)ccc1O	2902981	PLSJBMRZFLKVSP-RQZCQDPDSA-N	307.350	1.013	50	50	DDGA	
O=c1c(Br)c(Br)cnn1CCl	3130223	NFUWZVFNRDDCSH-UHFFFAOYSA-N	302.353	1.965	50	50	DDGA	
COc1ccccc1C(=O)NNC(=O)COc1ccccc1C	130130	YPHXHIZAHUNEQK-UHFFFAOYSA-N	314.341	1.844	50	50	DDGA	
C=CCNC(=S)NNC(=O)c1[nH]c(C)c(C(=O)OCC)c1C	2865569	IFGPYZNUPAJLCQ-UHFFFAOYSA-N	324.406	1.103	50	50	DDGA	
O=C(O)[C@H](NS(=O)(=O)C1(CCl)CC1)c1ccccc1F	1776003090	UUIKHQFLBHUWKZ-SNVBAGLBSA-N	321.757	1.642	50	50	DDGA	
Cc1ccsc1C(=O)NNC(=O)[C@@H]1CCCC[C@H]1C(=O)O	372697	HDSGUHCJGLIVIS-NXEZZACHSA-N	310.375	1.709	50	50	DDGA	
COC(=O)c1ccc(/C=C(\C#N)C(=O)NC[C@@H]2CCCO2)cc1	247444	TUQPABFVXMUSCJ-HNRFISLBSA-N	314.341	1.675	50	50	DDGA	
COc1ccc(/C=N/NC(=O)Cn2nnc3ccccc32)cc1	47793	BQKQASJHPVKVBB-LICLKQGHSA-N	309.329	1.590	50	50	DDGA	
Cc1cc2c(c(=O)o1)[C@@]1(C(=O)Nc3ccccc31)C(C#N)=C(N)O2	2839653	PRJYKASGDBMYNQ-KRWDZBQOSA-N	321.292	1.273	50	50	DDGA	
O=C(NCc1cccc(F)c1)c1ccc(Cl)c(B(O)O)c1	169744635	BULLMNJRUBFQST-UHFFFAOYSA-N	307.517	1.089	50	50	DDGA	
C[C@@H](Cl)C(=O)Nc1cnc(N(C)Cc2nccn2C)nc1	1875368215	ZEXPABCJSMWMRR-SECBINFHSA-N	308.773	1.412	50	50	DDGA	
C[C@H](Cl)C(=O)NCc1nnc(-c2ccncc2F)s1	1875378025	UHUDXCPJBHODCZ-LURJTMIESA-N	300.746	1.983	50	50	DDGA	
N#CC1=C(N)Oc2cc(N)ccc2[C@@]12C(=O)Nc1ccccc12	210635	HJXCZIDWDCTSCC-QGZVFWFLSA-N	304.309	1.593	50	50	DDGA	
CCOC(=O)NNS(=O)(=O)c1cc(Cl)cnc1Cl	585118955	KGDWQMUDNBSDEQ-UHFFFAOYSA-N	314.150	1.328	50	50	DDGA	
NNC(=O)[C@@H]1CCCN(Cc2ccccc2Br)C1	16662264	SVKAONJTYCHDBZ-LLVKDONJSA-N	312.211	1.651	50	50	DDGA	
CCS(=O)(=O)N1CCCc2ccc(NC(=O)CCl)cc21	1875370520	RXBJRICLGJOGBU-UHFFFAOYSA-N	316.810	1.966	50	50	DDGA	
COC(=O)[C@@H](Br)C[C@@H](Br)C(=O)OC	3123654	ZBBXTTCCOXKVJB-SYDPRGILSA-N	317.961	1.250	50	50	DDGA	
NC(=S)NNC(=O)c1sccc1OCc1ccccc1	1399954	IIIIJONYUCLKDU-UHFFFAOYSA-N	307.400	1.805	50	50	DDGA	
O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1ccc(O)c(O)c1	238851	NNXZEDONDKLSFM-OVCLIPMQSA-N	301.258	1.770	50	50	DDGA	
O=C1NCCN(C(=O)CCl)[C@@H]1c1c(F)cccc1Cl	1875377757	MYUYXOYDIHZOFW-LLVKDONJSA-N	305.136	1.717	50	50	DDGA	
C[C@@H]1C2=C(C[C@H](Br)[C@H]1Br)C(=O)OC2=O	101053849	SOYRDWWKUXAFLO-BYHIOWSSSA-N	323.968	1.933	50	50	DDGA	
OB(O)c1ccc(COc2ccc(OC(F)(F)F)cc2)cc1	169903661	BAJVPURXOFJFRW-UHFFFAOYSA-N	312.052	1.844	50	50	DDGA	
O=S(=O)(CCl)N1CCN(Cc2ccc(Cl)cn2)CC1	1775988667	DZDHZRRJIWELHP-UHFFFAOYSA-N	324.233	1.379	50	50	DDGA	
C/C(Cn1nnc([N+](=O)[O-])n1)=N/NC(=O)c1ccc(Cl)cc1	5009831	VTVZDPYSVSELQG-QPEQYQDCSA-N	323.700	1.041	50	50	DDGA	
C[C@H]1CCCN(C(=O)[C@H](NC(=O)CCl)c2cnn(C)c2)C1	1875378110	VTFWJHROHYNMDA-GXFFZTMASA-N	312.801	1.075	50	50	DDGA	
O=C(NNC(=O)C1CCCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	2753932	IQAWAWOBIHFCEP-UHFFFAOYSA-N	322.277	1.454	50	50	DDGA	
O=C(NNS(=O)(=O)c1cnc(Cl)c(F)c1)C1CCCC1	585079442	RJPCNGCGJLJHHS-UHFFFAOYSA-N	321.761	1.374	50	50	DDGA	
COC(=O)c1ccccc1C(=O)C(C(=C=N)C#N)=C(C#N)C#N	408710524	JJNFBAHLRKBMKY-UHFFFAOYSA-N	304.265	1.698	50	50	DDGA	
CCNC(=S)NNC(=O)Cc1ccc(Br)cc1	6447419	RJVAJQSRUIGHMP-UHFFFAOYSA-N	316.224	1.507	50	50	DDGA	
O=C(Cc1ccc([N+](=O)[O-])cc1)NNC(=O)c1ccccc1F	1197070	FOCLJTREKXUXHD-UHFFFAOYSA-N	317.276	1.738	50	50	DDGA	
COc1cc(C=NNC(=O)c2ccc3c(c2)OCO3)ccc1O	254814102	XYCVAWKGIWSWEB-UHFFFAOYSA-N	314.297	1.893	50	50	DDGA	
Cc1cc(C)nc(NNC(=O)[C@H]2COC[C@@H]2c2ccccc2)n1	820524007	WOHMTHJENSWMPT-CABCVRRESA-N	312.373	1.967	50	50	DDGA	
Cc1ccccc1[C@H]1C(C#N)=C(N)Oc2c1oc(CO)cc2=O	4476316	UCUBYZRZYOWDNL-AWEZNQCLSA-N	310.309	1.659	50	50	DDGA	
Cc1ccc(C)c([C@@H]2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)c1	100249764	YYASEJLMBGRAMO-OAHLLOKOSA-N	324.336	1.967	50	50	DDGA	biogenic,in-vitro
CNC(=S)NNC(=O)c1cc(C2CC2)nc2ccccc12	6734714	QYTQQPSDASPEKN-UHFFFAOYSA-N	300.387	1.851	50	50	DDGA	
COc1cc(OC)cc(C(=O)NNC(=O)c2ccncc2)c1	258238	BRUVJIXGPLBZBV-UHFFFAOYSA-N	301.302	1.174	50	50	DDGA	
Cc1ccccc1/C=N/NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1	17056595	CHEMYKOEMRZFGG-KNGSKEOJSA-N	323.418	1.117	50	50	DDGA	
O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc(O)cc1O	253263	LQNJEUORSFTMLO-FRKPEAEDSA-N	300.270	1.590	50	50	DDGA	
COc1ccc(C(=O)NNC(=O)c2ccc(OC)cc2)cc1	275496	IUXDXIZZWGDSQY-UHFFFAOYSA-N	300.314	1.779	50	50	DDGA	biogenic
Cc1scc(C(=O)NNC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)c1C	2783231	RWQHNNJDAIRTOO-MNOVXSKESA-N	322.386	1.793	50	50	DDGA	
C[C@H]1CN2CCN1C[C@H]2C(=O)NNc1ccc2ccccc2n1	1335323484	HQFIUXYHAXMBEW-WFASDCNBSA-N	311.389	1.066	50	50	DDGA	
Cc1cc(Cl)ccc1NC(=O)c1cccc(B(O)O)c1F	169744677	GBXFNILAZLGQRB-UHFFFAOYSA-N	307.517	1.720	50	50	DDGA	
O=C1C[C@H]([C@@H]2C[C@H]3C(=O)OC(=O)[C@@H]3c3ccccc32)C(=O)O1	242543363	JYCTWJFSRDBYJX-PRULPYPASA-N	300.266	1.047	50	50	DDGA	in-vitro
COc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1	1754322	WAJYJHCROQLZOQ-YBFXNURJSA-N	311.341	1.575	50	50	DDGA	biogenic
C[C@@H](NC(=O)CCl)c1cccc(S(=O)(=O)N(C)C)c1	1253963580	VZPDEZNZWUFRFI-SECBINFHSA-N	304.799	1.353	50	50	DDGA	
COc1ccc(CC(=O)NNC(=O)c2ccc(OC)cc2)cc1	143256	FWCQQIKIAOBQAY-UHFFFAOYSA-N	314.341	1.708	50	50	DDGA	
CCOc1ccccc1/C=N/NC(=O)C[C@H]1C(=O)NN=C1C	100609507	MTSKQZFPNKZEAE-GFQQVXNGSA-N	302.334	1.047	50	50	DDGA	
CN1CCC(=NNC(=O)C(=O)Nc2cccc3ccccc23)CC1	55433441	AZOKLIOLHGRFID-UHFFFAOYSA-N	324.384	1.976	50	50	DDGA	
Cc1nn(C)cc1/C=C(\C#N)C(=O)NCc1ccc2c(c1)OCO2	17066387	VOQMQWKJOBBPLV-AWNIVKPZSA-N	324.340	1.681	50	50	DDGA	
N#C/C(=C\c1ccc(C(=O)O)cc1)C(=O)NC[C@H]1CCCO1	247426	UQDRRUQJYQHCKQ-MAUPQMMJSA-N	300.314	1.587	50	50	DDGA	
O=C(Cc1ccccc1)NNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O	12492406	BMQSSWWTDCVENZ-OLZOCXBDSA-N	304.346	1.268	50	50	DDGA	
O=C1NC[C@@H](c2ccccc2)[C@@H]1C(=O)N/N=C\c1cccc(O)c1	32614397	JGBDMEVCJNIRPI-AGBQMQEQSA-N	323.352	1.372	50	50	DDGA	
CCCc1[nH]nc2c1[C@]1(CCN(C)C[C@H]1C)C(C#N)=C(N)O2	245309752	FZCHSDCLWQAGAW-HWPZZCPQSA-N	301.394	1.658	50	50	DDGA	
COc1cc(/C=N/NC(=O)CCN2CCCCC2)ccc1O	4763607	HAKSHJLLSPIBFO-SFQUDFHCSA-N	305.378	1.727	50	50	DDGA	
CCc1cc(C(=O)NNC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)cs1	2754881	UTPLGZUNFZZVQU-NEPJUHHUSA-N	322.386	1.739	50	50	DDGA	
CC1(C)OB(c2cnn(CCBr)c2)OC1(C)C	201528925	TYBUXKMIWBFFJM-UHFFFAOYSA-N	300.993	1.577	50	50	DDGA	
O=C(NNC(=O)c1ccncc1)Nc1ccc2c(c1)OCO2	611424	ANILNIKHFOUJOG-UHFFFAOYSA-N	300.274	1.277	50	50	DDGA	
CC(C)(C)OC(=O)NCCOCCOCCBr	22052534	WGWDCMKAMHBDPO-UHFFFAOYSA-N	312.204	1.939	50	50	DDGA	in-vitro
CC(=O)Nc1ccc(/C=N/NC(=O)CN2CCSCC2)cc1	4990327	APKVDHIWIMEBNE-MHWRWJLKSA-N	320.418	1.144	50	50	DDGA	
O=C(N/N=C/c1cc2ccccc2[nH]c1=O)c1ccccc1O	2520124	DAHPWFATRAVZHP-VCHYOVAHSA-N	307.309	1.998	50	50	DDGA	
CC1(C)OC[C@H](CCNC(=O)NNC(=O)c2cccs2)O1	2325797351	GJHWZKYSQFBBLM-VIFPVBQESA-N	313.379	1.234	50	50	DDGA	
CC(=S)NNC(=O)C(=O)Nc1cccc(C(F)(F)F)c1	2166096	XHFNBNMEMRYNIY-UHFFFAOYSA-N	305.281	1.612	50	50	DDGA	
Cc1ccc(NC(=O)c2cccc(B(O)O)c2F)c(Cl)c1	169744690	BKUGFFNMVHBQTD-UHFFFAOYSA-N	307.517	1.720	50	50	DDGA	
C[C@@H](Cl)C(=O)N1CCC(CNC(=O)c2cnn(C)c2)CC1	1875364187	JMQILLNHZYFMOS-SNVBAGLBSA-N	312.801	1.016	50	50	DDGA	
C[C@@H](Cl)C(=O)NCCCN1C(=O)NC2(CCCCC2)C1=O	1875364848	VXZZFSRZJPKGBJ-SNVBAGLBSA-N	315.801	1.375	50	50	DDGA	
O=C(NNC(=S)NCc1ccccc1)c1ccc(O)cc1	612996	KIWFBJNEFHEUKH-UHFFFAOYSA-N	301.371	1.701	50	50	DDGA	
CC(C)C(=O)Nc1ccc(C(=O)NNC(=O)c2ccco2)cc1	1076708	VSPJUHJWFQKHEN-UHFFFAOYSA-N	315.329	1.949	50	50	DDGA	
OB(O)c1cccc(-c2nnc(C(Cl)(Cl)Cl)o2)c1	170002226	IYSMXYQJRIFMQT-UHFFFAOYSA-N	307.329	1.243	50	50	DDGA	
C[C@H](Cl)C(=O)N1CCN(C(=O)NC2CCCCC2)CC1	1875364232	KYSHFBBFWJBHCA-NSHDSACASA-N	301.818	1.800	50	50	DDGA	
CCOc1ccc(NC(=O)c2ccc(B(O)O)cc2Cl)cc1	169744145	QLUKGYOJRDQAAI-UHFFFAOYSA-N	319.553	1.671	50	50	DDGA	
Cc1ccc(OCC(=O)NNC(=O)COc2ccccc2)cc1	1886306	VIVMWYPAPXPDLY-UHFFFAOYSA-N	314.341	1.600	50	50	DDGA	
Cc1ccc2c(c1)/C(=N/NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N2	192940	HCRYVNADNFXKMV-UHFFFAOYSA-N	324.296	1.989	50	50	DDGA	
O=C(NNC(=O)c1ccccc1F)c1ccc([N+](=O)[O-])cc1	298822	DBWBYFMDAAOMDJ-UHFFFAOYSA-N	303.249	1.809	50	50	DDGA	
Cc1ccccc1C(=O)NNC(=O)Cc1ccc([N+](=O)[O-])cc1	299017	ICCDHBYKLYEKGE-UHFFFAOYSA-N	313.313	1.907	50	50	DDGA	
O=C(N/N=C/c1ccc(C(=O)O)cc1)C(=O)NC1CCCCC1	2892220	SBMJWWIBJCNAHG-LICLKQGHSA-N	317.345	1.284	50	50	DDGA	
O=S(=O)(CCCl)CCCCS(=O)(=O)CCCl	4831649	HYQBZKWBWWFBPL-UHFFFAOYSA-N	311.252	1.074	50	50	DDGA	
CNC(=S)NNC(=O)COc1ccc(Cl)c(Cl)c1	6490447	WHWBGACCJTUCAW-UHFFFAOYSA-N	308.190	1.497	50	50	DDGA	
O=C(Nc1cccc(Cl)c1)c1ccc(B(O)O)c(Cl)c1	169744063	DNMGNIXFTSKSPW-UHFFFAOYSA-N	309.945	1.926	50	50	DDGA	
O=C(Cc1ccccc1)NNC(=O)[C@H]1CCCC[C@H]1C(=O)O	487114	BMQSSWWTDCVENZ-QWHCGFSZSA-N	304.346	1.268	50	50	DDGA	
O=C(NNS(=O)(=O)/C=C/c1ccccc1)c1ccccc1	502538	JSCQYDYWBHEPBF-VAWYXSNFSA-N	302.355	1.922	50	50	DDGA	
C=CCNC(=S)NNC(=O)[C@@H](C)Oc1ccc(CC)cc1	6489943	DIOQSAJXADRVQB-LLVKDONJSA-N	307.419	1.698	50	50	DDGA	
CC(C)[C@@H]1C[C@H](CC(=O)NNC(=O)c2cccn2C)CCO1	170593703	ASIWLDREGFWBQD-OCCSQVGLSA-N	307.394	1.627	50	50	DDGA	
C=CCN1C(=O)/C(=N\NC(=O)c2ccccn2)c2ccccc21	5685815	XWZXCYAWULMLQE-CYVLTUHYSA-N	306.325	1.748	50	50	DDGA	
C#CCCNC(=O)[C@H]1Cc2ccccc2CN1C(=O)CCl	1875389251	HVAAEHNBHQNOAV-CQSZACIVSA-N	304.777	1.318	50	50	DDGA	
CSc1ccc(/C=N/NC(=O)CC[C@H]2C(=O)NN=C2C)cc1	100713654	FZUJCFDCAHJHSW-BPKVKKHESA-N	318.402	1.761	50	50	DDGA	
Cc1nc2ccccc2n(CCCN(C)C(=O)CCl)c1=O	1875374125	BMDSSXVASBIOAK-UHFFFAOYSA-N	307.781	1.792	50	50	DDGA	
O=C(NNC(=O)[C@@H]1C[C@H]2CC[C@H]1O2)c1coc(C2CCC2)n1	846383075	QSIDAMOIVBSDRQ-CKYFFXLPSA-N	305.334	1.271	50	50	DDGA	
Cc1cc(C)cc(OCC(=O)N/N=C/c2cn(C)nc2C)c1	355817	YTXNPFZQTIYWKA-CAOOACKPSA-N	300.362	1.874	50	50	DDGA	
CC(=O)N1CCC2(CC1)C(C#N)=C(N)OC1=C2C(=O)C[C@@H](C)C1	1420989	NDLWBUTWTRWCHD-SNVBAGLBSA-N	315.373	1.592	50	50	DDGA	biogenic
COc1nccnc1NNC(=O)Cc1c(F)cccc1Cl	132122517	HZFZCUPTIVSJGZ-UHFFFAOYSA-N	310.716	1.964	50	50	DDGA	
CCOC(=O)NNC(=O)c1cc(N2CCCC2=O)ccc1F	170638980	WULVXHWEUVTVFF-UHFFFAOYSA-N	309.297	1.343	50	50	DDGA	
COc1ccccc1/C=N/NC(=O)[C@H]1COc2ccccc2O1	291052	PFAILIQUQBWNGQ-VHWUNXFSSA-N	312.325	1.985	50	50	DDGA	
O=C1OC(=O)[C@@H]2C[C@H](Br)[C@@H](Br)C[C@@H]12	100872868	MTFOVFKEUAKPNY-ZXXMMSQZSA-N	311.957	1.623	50	50	DDGA	
NNC(=O)c1cccn(Cc2ccc(Cl)cc2Cl)c1=O	2508479	PMSQUDXCOXUXKY-UHFFFAOYSA-N	312.156	1.807	50	50	DDGA	
CCc1n[nH]c2c1[C@]1(C(=O)N(C)c3ccccc31)C(C#N)=C(N)O2	4453336	BDHWZLHZMOSGNA-QGZVFWFLSA-N	321.340	1.321	50	50	DDGA	
C[C@@]12OC(=O)[C@]1([C@@H](O)[C@@H]1C=CCCC1)NC(=O)[C@@H]2CCCl	3990364	NGWSFRIPKNWYAO-SHTIJGAHSA-N	313.781	1.133	50	50	DDGA	investigational
COC(=O)N[C@@]1(C(Cl)Cl)N=C(c2ccccc2)N=C1N	3124902	DDQUYOIGRKXHNE-GFCCVEGCSA-N	315.160	1.660	50	50	DDGA	
O=C(O)/C=C/C(=O)NNC(=O)COc1ccc2ccccc2c1	2028266	DZVCAZJPGTUBNQ-BQYQJAHWSA-N	314.297	1.007	50	50	DDGA	
CC(C)(C)OC(=O)CONC(=O)Oc1ccc([N+](=O)[O-])cc1	230826349	UZYUYNWPMZIKDE-UHFFFAOYSA-N	312.278	1.957	50	50	DDGA	
C[C@H](Cl)C(=O)NCCCN1C(=O)NC2(CCCCC2)C1=O	1875364847	VXZZFSRZJPKGBJ-JTQLQIEISA-N	315.801	1.375	50	50	DDGA	
CCNC(=S)NNC(=O)[C@H](C)Oc1ccc(Cl)cc1C	6655163	PILHKLIEUITFKV-VIFPVBQESA-N	315.826	1.931	50	50	DDGA	
C[C@@H]1CCCN(C(=O)[C@H](NC(=O)CCl)c2cnn(C)c2)C1	1875378112	VTFWJHROHYNMDA-ZWNOBZJWSA-N	312.801	1.075	50	50	DDGA	
Cc1c(C(=O)NNC(=O)c2ccccn2)cnn1-c1ccccn1	914747581	WXRZUMIWDYLQBV-UHFFFAOYSA-N	322.328	1.046	50	50	DDGA	
Cc1cccc(C(=O)NCC(=O)N/N=C/c2ccc(O)cc2)c1	4210623	YMSUBPYGFVYVBT-VXLYETTFSA-N	311.341	1.581	50	50	DDGA	
Cc1cccc(CNC(=O)c2ccc(B(O)O)cc2Cl)c1	169744299	BTAOJWOHSWCVCS-UHFFFAOYSA-N	303.554	1.258	50	50	DDGA	
Cc1ccc([C@@H](NC(=O)CCl)[C@H](C)S(C)(=O)=O)cc1	1857785235	YOSSGECVLFBSSK-GWCFXTLKSA-N	303.811	1.824	50	50	DDGA	
C[C@H](Cl)C(=O)NC[C@@H](C(=O)N1CCOCC1)c1ccccc1	1875364497	NIKZQEJLDOIVCX-GXTWGEPZSA-N	324.808	1.373	50	50	DDGA	
COc1cc2c(cc1OC)C(=O)CC1=C(CC2)C(=O)OC1=O	100696082	YNYWIXNVOAULRT-UHFFFAOYSA-N	302.282	1.603	50	50	DDGA	
O=C1NC[C@@H](c2ccccc2)[C@@H]1C(=O)N/N=C\c1cccnc1	32614434	IXYMHFSREYCOFO-TYHHXOOKSA-N	308.341	1.062	50	50	DDGA	
COc1cccc(/C=N/NC(=O)c2cc(O)cc(O)c2)c1O	288635	BAZWXBJQORWBAI-LZYBPNLTSA-N	302.286	1.576	50	50	DDGA	
COC[C@H](CCl)OC(=O)Cn1c(=O)sc2ccccc21	5511792	ULYPSPBSTHETSK-VIFPVBQESA-N	315.778	1.860	50	50	DDGA	
CCOC(=O)CSC1=C(C#N)C2(CCCC2)[C@H](C#N)C(=O)N1	8996133	VBELMEFIAPYZFJ-SNVBAGLBSA-N	319.386	1.848	50	50	DDGA	
Cc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(Cl)c1)C(C#N)=C(N)O2	5072935	ZVCLOCVNHJSFGH-NSHDSACASA-N	314.732	1.950	50	50	DDGA	
O=C(CCl)Nc1ccc(Br)cc1-c1nn[nH]n1	1875375291	XOFCGLGDTZRASE-UHFFFAOYSA-N	316.546	1.807	50	50	DDGA	
COc1cc(/C=N/NC(=O)c2n[nH]c3c2CCC3)ccc1O	435384	ITNCVVGDTNOCSY-LZYBPNLTSA-N	300.318	1.377	50	50	DDGA	
Cc1nn(C)c(NNC(=O)Cc2ccc([N+](=O)[O-])cc2)c1C#N	1875349941	UKGUJSHQSSPESX-UHFFFAOYSA-N	314.305	1.194	50	50	DDGA	
CC1CCC2(CC1)C(C#N)=C(SCC(N)=O)NC(=O)[C@H]2C#N	3670863	BYPQJRIUZDKOQN-KGXJWFGYSA-N	318.402	1.406	50	50	DDGA	
CC1(C(=O)NC(=S)NNC(=O)c2cccnc2)CCCCC1	2678880	FYUBMOBVCMMYJQ-UHFFFAOYSA-N	320.418	1.688	50	50	DDGA	
Cc1ccc(C)c(NC(=O)c2ccc(Cl)c(B(O)O)c2)c1	169744456	RGPDGUAPZZBOBA-UHFFFAOYSA-N	303.554	1.889	50	50	DDGA	
CC[C@H](C)[C@H](O)CC(=O)NCCSSCCC(=O)O	1875354761	OAAIFQJSECRLAY-VHSXEESVSA-N	309.453	1.756	50	50	DDGA	
COC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1cc([N+](=O)[O-])cs1	2489553	BVLSFKDBEYDSEU-NSHDSACASA-N	321.314	1.911	50	50	DDGA	
C=CCNC(=S)NNC(=O)[C@@H](C)Oc1cccc(OC)c1	2851297	UTGBPHWVTAZJSL-SNVBAGLBSA-N	309.391	1.144	50	50	DDGA	
COCC(=O)NNC(=S)Nc1ccc(Br)cc1	6397527	HVIUDYMNAPCNGY-UHFFFAOYSA-N	318.196	1.413	50	50	DDGA	
CCO[Si](CCC[C@H]1CC(=O)OC1=O)(OCC)OCC	195767561	GXDMUOPCQNLBCZ-NSHDSACASA-N	304.415	1.905	50	50	DDGA	
O=C(NNc1ncc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccncc1	16513106	WRHJVPURHSMNLA-UHFFFAOYSA-N	304.222	1.050	50	50	DDGA	
CC(=O)N1CCC(C(=O)OC[C@]2(C)C[C@H]2Br)CC1	888099487	MPQYFYBLPPSPGA-YPMHNXCESA-N	318.211	1.962	50	50	DDGA	
N#Cc1ccccc1OCC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1	289384	XKUAVWXUBOSFQZ-VCHYOVAHSA-N	324.296	1.996	50	50	DDGA	
CC1(C)CC[C@@H](C(=O)NNC(=O)c2ccccc2)[C@@]1(C)C(=O)O	12384472	KHBJIHCDQYGNCA-SJCJKPOMSA-N	318.373	1.975	50	50	DDGA	
CCn1cc(C(=O)NN)c(=O)c2cc(F)c(N3CCCC3)cc21	117893	GTAQFGBKNIRJRY-UHFFFAOYSA-N	318.352	1.364	50	50	DDGA	
C=CCNC(=S)NNC(=O)CCSCc1ccccc1	2885349	PRVVZYXWUVKEEE-UHFFFAOYSA-N	309.460	1.991	50	50	DDGA	
CN1C(=O)/C(=N\NC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21	100260234	KLNXLXCDYJWWTE-VKAVYKQESA-N	324.296	1.705	50	50	DDGA	
CN(NC(=O)CN1CCc2ccccc2C1=O)c1ccccc1	790487132	JQUPIPPSBPFBJA-UHFFFAOYSA-N	309.369	1.853	50	50	DDGA	
O=C(N/N=C/c1ccc([N+](=O)[O-])o1)[C@@H]1COc2ccccc2O1	291179	YLPYHIGTTGYBFP-QNKXHIPISA-N	317.257	1.478	50	50	DDGA	
N#CC1(C#N)CC(C=O)=C(N)[C@@]1(C#N)CC(=O)c1ccc(F)cc1	4170886	NTQOKJZPTQBYSC-KRWDZBQOSA-N	322.299	1.757	50	50	DDGA	
OB(O)c1ccccc1-c1noc(-c2ccc(Cl)cc2)n1	170002373	BWDPZJLDIPGCNI-UHFFFAOYSA-N	300.510	1.737	50	50	DDGA	
O=C(COc1ccccc1)NNC(=S)NCc1ccccc1	5947019	ALQWOGSGGAUIDV-UHFFFAOYSA-N	315.398	1.761	50	50	DDGA	
CNC(=S)NNC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl	6824047	SQALJBGQYIISHX-ZCFIWIBFSA-N	322.217	1.886	50	50	DDGA	
OB(O)c1cc(Br)cc(OCc2ccccc2)c1	169934680	UQDMDMCDCBLNPN-UHFFFAOYSA-N	306.952	1.708	50	50	DDGA	in-vitro
O=C(NCc1ccc(F)cc1)c1ccc(B(O)O)cc1Cl	169744161	SBUMIYZYPJHQJF-UHFFFAOYSA-N	307.517	1.089	50	50	DDGA	
Cn1cc(C(=O)NNc2cccc(Br)c2)ccc1=O	194543509	IAPOOFJPPXBZKG-UHFFFAOYSA-N	322.162	1.905	50	50	DDGA	
COC(=O)c1ccc(/C=N/NC(=O)c2snnc2C)cc1	5792586	FVEUJRXMWHIKFO-VGOFMYFVSA-N	304.331	1.397	50	50	DDGA	
CCOC(=O)C1CCN(C(=O)[C@@H](Br)CC)CC1	32919911	WCARHCJUWJJHQM-JTQLQIEISA-N	306.200	1.962	50	50	DDGA	
CCOc1cc(/C=N/NC(=O)c2n[nH]c3c2CCC3)ccc1O	5295340	VCLGECJSEOCLEX-RQZCQDPDSA-N	314.345	1.767	50	50	DDGA	
C[C@H](NC(=O)CCl)C1(O)CCN(C(=O)OC(C)(C)C)CC1	1875369786	HTKRHGUBMPKJDG-JTQLQIEISA-N	320.817	1.492	50	50	DDGA	
CSc1ccc(/C=N/NC(=O)CC[C@@H]2C(=O)NN=C2C)cc1	100713657	FZUJCFDCAHJHSW-WFSQQTBHSA-N	318.402	1.761	50	50	DDGA	
O=C1OC(=O)[C@H]2C[C@H]([C@@H]3CC[C@@H]4C(=O)OC(=O)[C@@H]4C3)CC[C@H]12	498047803	SNHKMHUMILUWSJ-IXJGYNTHSA-N	306.314	1.218	50	50	DDGA	in-vitro
CCOc1ccc(/C=N/NC(=O)C[C@H]2C(=O)NN=C2C)cc1	100622511	LGWAXEXTSZSCAB-BPKVKKHESA-N	302.334	1.047	50	50	DDGA	
C[C@@H](Cl)C(=O)NCCCS(=O)(=O)Cc1ccccc1	1875364792	UGYMIKNGERDJDM-LLVKDONJSA-N	303.811	1.735	50	50	DDGA	
Cc1noc(C)c1CC(=O)N1CCN(C(=O)[C@@H](C)Cl)CC1	1875364555	NYIGXRVMJNDFMI-SECBINFHSA-N	313.785	1.132	50	50	DDGA	
OB(O)c1ccc(-c2noc(-c3ccccc3Cl)n2)cc1	170002392	RLBBAEZQMPGLLP-UHFFFAOYSA-N	300.510	1.737	50	50	DDGA	
C[C@H](Cl)C(=O)Nc1ccc2oc(=O)n(CCN(C)C)c2c1	1875363992	GXTQXOLVYIQHIH-VIFPVBQESA-N	311.769	1.722	50	50	DDGA	
COC(=O)c1ccccc1NC(=O)CI	2532615	PNGNVFBTWCFXPX-UHFFFAOYSA-N	319.098	1.847	50	50	DDGA	
O=C(CCl)Nc1ccccc1-n1ncc2c(O)ncnc21	1336909966	JYWZFIIEWDPKJM-UHFFFAOYSA-N	303.709	1.698	50	50	DDGA	
C=CCNC(=S)NNC(=O)[C@@H](C)Oc1cccc(Cl)c1	6524328	CRBSSCOCGHNEPV-SECBINFHSA-N	313.810	1.789	50	50	DDGA	
CCCNC(=O)/C(C#N)=C/c1ccccc1OCCC(=O)O	864086099	BKRVSIONMQBTOH-JLHYYAGUSA-N	302.330	1.973	50	50	DDGA	
O=C(Cc1ccccc1)NNC(=O)[C@H]1CCCC[C@@H]1C(=O)O	33518882	BMQSSWWTDCVENZ-STQMWFEESA-N	304.346	1.268	50	50	DDGA	
O=C(O)[C@@H](Br)CC[C@H](Br)C(=O)O	1764580	KABAKEOYQZKPBA-IMJSIDKUSA-N	303.934	1.463	50	50	DDGA	in-vitro
N#C/C(=C/c1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1)C(=O)O	5042797	DSCBFSRNWMVRMF-UITAMQMPSA-N	308.249	1.822	50	50	DDGA	
O=C(N/N=C/c1ccncc1)c1ccc(CN2CCOCC2)cc1	19418420	PTWLTMDQIAUCPD-DEDYPNTBSA-N	324.384	1.678	50	50	DDGA	
CC(C)(C)OC(=O)N1CCN(C(=O)CBr)CC1	34750416	LFJTTZCBJLCUIV-UHFFFAOYSA-N	307.188	1.461	50	50	DDGA	in-vitro
CNC(=S)NNC(=O)COc1cccc(C(F)(F)F)c1	6490449	BJNHYVYIHZPASU-UHFFFAOYSA-N	307.297	1.209	50	50	DDGA	
O=S1(=O)C[C@@H](Br)[C@](Cl)(Br)C1	3388371	BPTGGFRVUKNIBY-DMTCNVIQSA-N	312.410	1.508	50	50	DDGA	
Cc1ccc(Cl)cc1NC(=O)c1cccc(B(O)O)c1F	169744694	KGCYLEPSJRGKLA-UHFFFAOYSA-N	307.517	1.720	50	50	DDGA	
Nc1nonc1C(=O)N/N=C/c1cc(Cl)cc(Cl)c1O	176094	GBJFSIDWFXKVBQ-LZWSPWQCSA-N	316.104	1.428	50	50	DDGA	
CC[C@H](Br)C(=O)Nc1ccc(S(N)(=O)=O)cc1	61492488	DUHUSKXYADFWAD-VIFPVBQESA-N	321.196	1.446	50	50	DDGA	
CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCl	1329232520	TVUWFTFDSJKGPX-UHFFFAOYSA-N	302.783	1.065	50	50	DDGA	
O=C(NCc1ccccn1)C(=O)N/N=C/c1ccc(Cl)cc1	13281338	IWUUIDVKUNDQEG-DJKKODMXSA-N	316.748	1.502	50	50	DDGA	
COc1cccc(/C=N/NC(=O)c2n[nH]c3c2CCC3)c1OC	4518166	BYULPOSZIYASCR-RQZCQDPDSA-N	314.345	1.680	50	50	DDGA	
O=C1OC(=O)C23CCCCC12C12CCCCC31C(=O)OC2=O	100737837	YRPOEHNJJZOQJH-UHFFFAOYSA-N	304.298	1.260	50	50	DDGA	in-vitro
O=C(O)[C@@H](NS(=O)(=O)C1(CCl)CC1)c1ccccc1F	1776003089	UUIKHQFLBHUWKZ-JTQLQIEISA-N	321.757	1.642	50	50	DDGA	
O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1ccc(O)cc1O	95663	GNHROMISKMPYSU-OVCLIPMQSA-N	301.258	1.770	50	50	DDGA	
CC(C)n1cc([C@@]2(O)CCCN(C(=O)[C@@H](C)Cl)C2)nn1	1875380248	JLRVNRGXBMJOKB-ZWNOBZJWSA-N	300.790	1.296	50	50	DDGA	
C[C@@]1(N(Cc2ccccc2)C(=O)CCl)CCS(=O)(=O)C1	685944166	UEWZPEZNNMDCDS-CQSZACIVSA-N	315.822	1.831	50	50	DDGA	
CC(C)Oc1ccc(/C=N/NC(=O)C(=O)NC2CCCC2)cc1	2892460	OHKFCMVDADHKHA-WOJGMQOQSA-N	317.389	1.983	50	50	DDGA	
CCCCNC(=S)NNC(=O)c1nn(C)c(C)c1Cl	8829082	MXRUZDGXXZSXFB-UHFFFAOYSA-N	303.819	1.291	50	50	DDGA	
CCNC(=S)NNC(=O)COc1ccc(Cl)cc1C	6655137	PXQQGOBHJHHGPY-UHFFFAOYSA-N	301.799	1.542	50	50	DDGA	
CCc1ccc(C(=O)NNC(=S)NCCCOC)s1	5060552	IECMJZOFGXLLOY-UHFFFAOYSA-N	301.437	1.456	50	50	DDGA	
Cc1ccccc1C(=O)NNC(=O)C(=O)NCc1ccccc1	2859985	HGXIWDJYESJHHY-UHFFFAOYSA-N	311.341	1.072	50	50	DDGA	
CCOc1cc(/C=N/NC(=O)[C@H](O)c2ccccc2)ccc1O	135198	IQNBRGRQDCZPIZ-YCPFAOKUSA-N	314.341	1.975	50	50	DDGA	
CCOc1ccccc1[C@@H]1C(C#N)=C(N)Oc2nc[nH]c(=O)c21	3971916	HXGWJGJWOJIVTE-GFCCVEGCSA-N	310.313	1.387	50	50	DDGA	
NC(=S)N/N=C1\[C@@H]2[C@H]3[C@@H]4C[C@@H]2[C@H]2[C@H]4[C@@H](Br)[C@@H]3[C@H]12	245227829	WDKGDSOBYBOGRK-PXKBQANLSA-N	312.236	1.327	50	50	DDGA	
COc1ccc(/C(C)=N/NC(=O)Cn2nnc3ccccc32)cc1	19321836	RCUQGWGFSZRSCO-LDADJPATSA-N	323.356	1.980	50	50	DDGA	
CCN1C(=O)CS/C1=C(\C#N)S(=O)(=O)c1ccccc1	100429088	HPKWIJKLVOSDEK-ACCUITESSA-N	308.384	1.748	50	50	DDGA	
N#CCC(=O)NNC(=N)COc1ccc(Cl)cc1Cl	2512153	ZYSDGANSVGSXOG-UHFFFAOYSA-N	301.133	1.884	50	50	DDGA	
O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N\NC(=O)c1ccccc1	4410899	GZIFKDXLIGDEFF-UHFFFAOYSA-N	310.269	1.681	50	50	DDGA	
Cc1cc(C(=O)N/N=C/c2cc(Br)ccc2O)[nH]n1	8970005	VTUMNUDJMCBUOT-MKMNVTDBSA-N	323.150	1.950	50	50	DDGA	
COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NN)cc1	273785	LOXQFDHCSFLODP-RVDMUPIBSA-N	311.341	1.456	50	50	DDGA	
O=C(NC1CC1)C1(C(=O)N2CCSSCC2)CCC1	685939748	XYJPCQWKEKGKCJ-UHFFFAOYSA-N	300.449	1.659	50	50	DDGA	
COc1ccc(COC(=O)Nc2ccc(B(O)O)cc2F)cc1	169808944	YZIUBQFQDFQINW-UHFFFAOYSA-N	319.097	1.263	50	50	DDGA	
O=C(N/N=C/Cc1ccccc1)C(=O)N/N=C/Cc1ccccc1	4829300	NHJQVOLNTYCXRA-IWGRKNQJSA-N	322.368	1.676	50	50	DDGA	
O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1cc(O)cc(O)c1	65718	ZHNNCOUPIBGYDS-OVCLIPMQSA-N	301.258	1.770	50	50	DDGA	
CC(C)C[C@@H](NC(=O)[C@H](C)Cl)C(=O)N1CCC(CO)CC1	1875378197	XBRJXXQLCILNFA-WCQYABFASA-N	318.845	1.376	50	50	DDGA	
O=C(NNC(=O)c1ccc(O)cc1O)c1ccc(Cl)cc1	436182	LAIFBFJWXPZDDP-UHFFFAOYSA-N	306.705	1.826	50	50	DDGA	
CN(C)N1C(N)=C(C#N)[C@H](c2cccnc2)C2=C1CCCC2=O	4123285	SBQKJBGWLVSPSJ-HNNXBMFYSA-N	309.373	1.658	50	50	DDGA	
COC(=O)CSC1=C(C#N)[C@H](c2cccc(O)c2)CC(=O)N1	8973123	UBEKCZRHVIPPCU-NSHDSACASA-N	318.354	1.637	50	50	DDGA	
O=C1Nc2ccccc2/C1=N/NC(=O)c1ccc2nc[nH]c2c1	550569	HJZLKGZWGAVYRP-UHFFFAOYSA-N	305.297	1.649	50	50	DDGA	
Cc1cccc2c1N(C)C(=O)/C2=N\NC(=O)c1cccc(O)c1	5730758	CCNQDBCOCCTVOK-JXAWBTAJSA-N	309.325	1.811	50	50	DDGA	
Cc1ccc(O[C@H](C)C(=O)NNC(=O)CCC(=O)O)cc1C	2794850	IHNUAQHZLRNCCH-LLVKDONJSA-N	308.334	1.083	50	50	DDGA	
CCOC(=O)[C@H]1[C@@H]2C[C@@H](OC2=O)[C@@H](Br)[C@@H]1Cl	221694863	JKKDXLXBGLGRJZ-BZCSJUTBSA-N	311.559	1.482	50	50	DDGA	
O=C(NNS(=O)(=O)c1ccc(Cl)nc1F)C1CCCC1	585119543	KGENSATXNYPFKQ-UHFFFAOYSA-N	321.761	1.374	50	50	DDGA	
CN(C)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NN)cc1	12414010	WHDQNEBYBRVRJF-VBKFSLOCSA-N	324.384	1.513	50	50	DDGA	
C[C@H](Cl)C(=O)NC[C@@H]1CCCN(c2nccn3cnnc23)C1	1875364871	WUVGYLBTOUOWJX-QWRGUYRKSA-N	322.800	1.084	50	50	DDGA	
NC(=O)C1CCN(c2ccc(NC(=O)[C@@H](F)Cl)cc2)CC1	1875362289	YWLXPUXOPMVOAS-GFCCVEGCSA-N	313.760	1.861	50	50	DDGA	
O=C(ON1C(=O)CCC1=O)c1cccc(CBr)c1	100651341	BHXBPWLMEXGVCV-UHFFFAOYSA-N	312.119	1.802	50	50	DDGA	
Cc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(O)cc2)cc1	4303058	YFHXSAHFOXVXIW-VXLYETTFSA-N	311.341	1.581	50	50	DDGA	
BrCCOCCOCCOCCBr	97945824	IJFMWHWXEBUOKR-UHFFFAOYSA-N	320.021	1.826	50	50	DDGA	
O=C(/C=C/c1cccc([N+](=O)[O-])c1)NNC(=O)c1ccncc1	55697	GFTCXKVXHLWCBL-SNAWJCMRSA-N	312.285	1.464	50	50	DDGA	
N#C[C@]1(O)C[C@@H](C(=O)Nc2ccc(Nc3ncccn3)cc2)C1	1875319389	ALDYPTWZTHADAE-AITUWYQGSA-N	309.329	1.823	50	50	DDGA	
CC(C)(C)OC(=O)[C@]12COC[C@H]1CN(C(=O)[C@@H](F)Cl)C2	2325898701	VLSMLTPZNNJXKR-JRKPZEMJSA-N	307.749	1.338	50	50	DDGA	
NNC(=O)c1ccn(COc2ccc(Br)cc2)n1	2535583	ICHVYBUJCVSRRI-UHFFFAOYSA-N	311.139	1.286	50	50	DDGA	
CN(C)CN1C(=O)/C(=N\NC(=O)c2cccnc2)c2ccccc21	19790984	IEOSEMNMFYKGTL-CYVLTUHYSA-N	323.356	1.081	50	50	DDGA	
CC(C)(NC(=O)C(F)(F)F)C(=O)N1CCSSCC1	685939810	IUSBHRZVZLQTEC-UHFFFAOYSA-N	316.370	1.667	50	50	DDGA	
C/C=C/C=N/NC(=O)CNC(=O)Nc1cccc([N+](=O)[O-])c1	2141375	OUQINLLBKGVTOU-AKTTYKSPSA-N	305.294	1.394	50	50	DDGA	
C[C@H](Cl)C(=O)Nc1ccc([C@]2(C)NC(=O)N(C)C2=O)cc1	1875378158	WOZSAFSYDHQCNN-RTHLEPHNSA-N	309.753	1.649	50	50	DDGA	
COc1cccc(OC)c1C(=O)NNC(=O)c1ccc(F)cc1	446203	IXSLMBGFCHPXLZ-UHFFFAOYSA-N	318.304	1.918	50	50	DDGA	
O=C1Nc2ccccc2/C1=N/NC(=O)c1cccc([N+](=O)[O-])c1	4754235	BHYKZCAHYYCOMY-UHFFFAOYSA-N	310.269	1.681	50	50	DDGA	
CCOC(=O)[C@@H]1[C@H]2C[C@@H](OC2=O)[C@@H](Br)[C@@H]1Cl	221694923	JKKDXLXBGLGRJZ-FMDGEEDCSA-N	311.559	1.482	50	50	DDGA	
O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1ccncc1	121147	XPVPRNSITMKBHS-CXUHLZMHSA-N	300.274	1.519	50	50	DDGA	
O=C=N[Si](c1ccccc1)(c1ccccc1)c1ccccc1	169816989	JNFUJVWWFWBAFI-UHFFFAOYSA-N	301.421	1.989	50	50	DDGA	
COc1ccc(C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1	139426	LBQOWOPHOGZYMT-UHFFFAOYSA-N	315.285	1.678	50	50	DDGA	
CN1CCC(=NNC(=O)C(=O)Nc2ccc(Cl)cc2)CC1	55433708	IZNCFZYXWBUMGV-UHFFFAOYSA-N	308.769	1.476	50	50	DDGA	
O=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccncc1	4992221	GLRSPBRHYJRWRP-UHFFFAOYSA-N	303.234	1.655	50	50	DDGA	
C=CCNC(=S)NNC(=O)[C@@H](C)Oc1ccc(C)c(C)c1	6788748	WAADFWWHVANJTE-GFCCVEGCSA-N	307.419	1.752	50	50	DDGA	
OB(O)c1cc(OCc2cccnc2)ccc1OC(F)(F)F	169955464	AFTNBQWMRKCMTI-UHFFFAOYSA-N	313.040	1.239	50	50	DDGA	
C=CCOc1cccc(/C=N/NC(=O)CC(=O)NCC(C)C)c1	2902128	BGQHXFLSXDHUKE-XDHOZWIPSA-N	317.389	1.864	50	50	DDGA	
COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1cccnc1	227639	ZZKWSQILLYEBOK-VCHYOVAHSA-N	315.329	1.871	50	50	DDGA	
COc1ccc(/C=N/NC(=O)c2ccncc2)c(OC)c1OC	255633	XHCGCAZUMZCBEU-VCHYOVAHSA-N	315.329	1.871	50	50	DDGA	
CN1CCN([C@H](CNC(=O)CCl)c2ccc(F)cc2)CC1	1875368606	DPKUBPYGRZYTAU-CQSZACIVSA-N	313.804	1.469	50	50	DDGA	
O=C(NN=C1CCCC1)c1n[nH]cc1I	508206	CPZASSOCSCHNAU-UHFFFAOYSA-N	318.118	1.674	50	50	DDGA	
COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1cnccn1	275936	GMCMFHBAEDGDDN-QGMBQPNBSA-N	316.317	1.266	50	50	DDGA	
CC[C@@H](C)[C@H](NC(=O)CN1CCSSCC1)C(=O)OC	952990074	SYDXBIQRXWHMLA-PWSUYJOCSA-N	320.480	1.387	50	50	DDGA	
COC1CN(S(=O)(=O)c2sc(Cl)nc2CCl)C1	1615605895	PDHLYKFVWPLZCZ-UHFFFAOYSA-N	317.219	1.555	50	50	DDGA	
Cc1cccc2c1NC(=O)[C@@]21C(C#N)=C(N)Oc2n[nH]c(C)c21	5343294	DGGUWKBMMKABDG-MRXNPFEDSA-N	307.313	1.351	50	50	DDGA	
O=C(NC(=S)NNC(=O)c1ccccc1O)c1ccccc1	2690701	WPHNNNSMXMVSEU-UHFFFAOYSA-N	315.354	1.342	50	50	DDGA	
CC(C)(C)CC(=O)NNS(=O)(=O)c1ccc(C(F)F)o1	585118976	LADIOEAXJMEWLO-UHFFFAOYSA-N	310.322	1.963	50	50	DDGA	
NNC(=O)[C@H]1CCCN(Cc2ccccc2Br)C1	16662266	SVKAONJTYCHDBZ-NSHDSACASA-N	312.211	1.651	50	50	DDGA	
COc1cc(C2C(C#N)=C(N)SC(N)=C2C#N)ccc1O	1884754	DHYHCGKDZLCHFN-UHFFFAOYSA-N	300.343	1.619	50	50	DDGA	
C[C@H](Cl)C(=O)NCC1(C(=O)OC(C)(C)C)CCOCC1	1875378007	TWCQCFIFGSFAOJ-JTQLQIEISA-N	305.802	1.868	50	50	DDGA	
CN1CCN([C@@H](CNC(=O)CCl)c2ccc(F)cc2)CC1	1875368605	DPKUBPYGRZYTAU-AWEZNQCLSA-N	313.804	1.469	50	50	DDGA	
O=C(N/N=C/c1c(O)ccc2ccccc12)C(=O)N1CCCC1	2864675	IKCGURZWWIJFOS-WOJGMQOQSA-N	311.341	1.618	50	50	DDGA	
OB(O)c1c(C(F)(F)F)ccc2c1cnn2[C@H]1CCCCO1	575631000	BBKJULLPGUPACE-LLVKDONJSA-N	314.072	1.434	50	50	DDGA	
CC(C)[C@H]1C[C@H](CC(=O)NNC(=O)c2cccn2C)CCO1	170593704	ASIWLDREGFWBQD-TZMCWYRMSA-N	307.394	1.627	50	50	DDGA	
O=C(NCCc1ccc2ccccc2c1)c1ccc(B(O)O)cc1	1136192281	XAKZLRPHXMQCCT-UHFFFAOYSA-N	319.169	1.492	50	50	DDGA	
O=C(CCl)Nc1cccc(C(=O)N2CCC[C@@H](CO)C2)c1	1875375055	PFMGCXSKJDTAML-LLVKDONJSA-N	310.781	1.708	50	50	DDGA	
COC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1c(C)nn(C)c1C	372387	CEKLPOBZTRVJRC-CYBMUJFWSA-N	302.334	1.292	50	50	DDGA	
COc1cccc(/C=N\NC(=O)Cn2cnc3ccccc32)c1O	12371627	OZHWONSTFKUZDY-OCKHKDLRSA-N	324.340	1.901	50	50	DDGA	
CNC(=O)NNC(=O)[C@]1(c2ccccc2)C[C@@H]1Br	1142142400	PJGKNDGCWWNTID-CABZTGNLSA-N	312.167	1.052	50	50	DDGA	
CCOCCCNC(=O)/C(C#N)=C/c1ccc2nc(O)[nH]c2c1	585136052	NUOMXOZOCMHCJB-XYOKQWHBSA-N	314.345	1.718	50	50	DDGA	
NNC(=O)[C@@H]1CCCN(Cc2cccc(Br)c2)C1	16662270	BXRDIBYOHZEBEF-LLVKDONJSA-N	312.211	1.651	50	50	DDGA	
O=C(N/N=C1/C[C@H]2CC[C@H]1C2)C(=O)N/N=C1\C[C@H]2CC[C@H]1C2	239173781	OQLAOXNDCYBUFL-BJDJZHNGSA-N	302.378	1.571	50	50	DDGA	
Cc1cc2c(c(=O)o1)[C@H](c1ccc3c(c1)OCO3)C(C#N)=C(N)O2	43001	VYTYKAXFCRPOLC-CQSZACIVSA-N	324.292	1.895	50	50	DDGA	
C[C@@H](Cl)C(=O)N1Cc2ccc(S(=O)(=O)N(C)C)cc2C1	1875376302	RWEKBFBOYHFLMX-SECBINFHSA-N	316.810	1.406	50	50	DDGA	
COC(=O)N[C@]1(C(Cl)Cl)N=C(c2ccccc2)N=C1N	3124901	DDQUYOIGRKXHNE-LBPRGKRZSA-N	315.160	1.660	50	50	DDGA	
O=C1NC[C@@H](c2ccccc2)[C@H]1C(=O)N/N=C\c1cccc(O)c1	32614395	JGBDMEVCJNIRPI-YBLWIXCNSA-N	323.352	1.372	50	50	DDGA	
C[C@H](Cl)C(=O)N1CCC(S(=O)(=O)N2CCCC2)CC1	1875376509	ZHJNLKLWJQBORJ-JTQLQIEISA-N	308.831	1.030	50	50	DDGA	
O=C(NNc1cccnn1)C1=NN(Cc2ccccc2)C(=O)CC1	184780718	FSKMOABWSODMMW-UHFFFAOYSA-N	324.344	1.098	50	50	DDGA	
CCOc1cc(/C=N/NC(=O)c2ccc(O)cc2O)ccc1O	431770	JQCWUWIGUGLZHG-RQZCQDPDSA-N	316.313	1.966	50	50	DDGA	
O=C(CNC(=O)c1ccccc1F)N/N=C/c1cccs1	2289979	PGMORYFIUJTODX-CAOOACKPSA-N	305.334	1.767	50	50	DDGA	
C[C@@H]1C[C@@H](C(F)(F)C(F)(F)F)n2nc(C(=O)NN)cc2N1	2568981	COJYCVJWCYNKKF-XINAWCOVSA-N	313.230	1.429	50	50	DDGA	
Cc1cc(C(=O)N/N=C2\C(=O)N(C(C)C)c3ccccc32)n[nH]1	18207680	XXNWWLRPOONKMM-RGEXLXHISA-N	311.345	1.607	50	50	DDGA	
CC(C)Oc1ccc(/C=N/NC(=O)C(=O)N2CCCCC2)cc1	2892468	YQOCJFFRFQZRBJ-LDADJPATSA-N	317.389	1.936	50	50	DDGA	
N#CC1=C(N)Oc2nc[nH]c(=O)c2[C@H]1c1ccc(Cl)cc1	8951555	ZCFGSEVJIHZAHF-JTQLQIEISA-N	300.705	1.641	50	50	DDGA	
COc1ccccc1C(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1	284152	VNEHHUOOTMQNJO-UHFFFAOYSA-N	315.285	1.678	50	50	DDGA	
CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccco3)[C@H]2C1	13479732	UVUQLTIPZXUOHL-ZFWWWQNUSA-N	305.341	1.635	50	50	DDGA	
C[C@@H](Cl)C(=O)N[C@H](C(=O)N=c1cc[nH][nH]1)c1ccccc1	1875363711	ULVPMVHQKMEGLH-SKDRFNHKSA-N	306.753	1.255	50	50	DDGA	
O=C(COc1ccccc1)NNC(=S)NCc1ccco1	6603144	NTAPKRKRIOVIFS-UHFFFAOYSA-N	305.359	1.354	50	50	DDGA	
O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccc(O)cc1	43384	TXVCMGXUDNGXMK-LICLKQGHSA-N	322.328	1.196	50	50	DDGA	
Cc1nc2c(c(=O)[nH]1)[C@H](c1ccccc1Cl)C(C#N)=C(N)O2	5072934	BWVHUPFIWKDPIT-LLVKDONJSA-N	314.732	1.950	50	50	DDGA	
O=C(O)C[C@@H](C(=O)O)P(=O)(c1ccccc1)c1ccccc1	295940	DOCFZNCIVHTBFL-AWEZNQCLSA-N	318.265	1.928	50	50	DDGA	
O=C(NNC(=O)[C@@H]1C[C@@H]1C1CCC1)[C@@H]1COc2ccccc2O1	170653066	YFOBCRUPCIWOBX-JMSVASOKSA-N	316.357	1.410	50	50	DDGA	
Cc1ccc(F)c(NC(=O)c2ccc(B(O)O)c(Cl)c2)c1	169744542	PUUVGXCOMTWXCE-UHFFFAOYSA-N	307.517	1.720	50	50	DDGA	
NC(=O)[C@H]1CCCN(Cc2cccc(CNC(=O)CCl)c2)C1	1116437567	HPPFMQPRVOVVLI-AWEZNQCLSA-N	323.824	1.239	50	50	DDGA	
CC(=O)N1N=C(C)C(C)(C)[C@]1(C)NNC(=O)c1ccccc1	366895	YTHDSMQOXWPFSS-MRXNPFEDSA-N	302.378	1.901	50	50	DDGA	
O=C1CC(CC(=O)N/N=C/c2ccc(Br)cc2)=NN1	102302408	BRZGGEAZYGAVMI-VGOFMYFVSA-N	323.150	1.165	50	50	DDGA	
Cc1cccc(C)c1-n1nnnc1C1(NNC(N)=O)CCCC1	22203756	YLVAOPSRWYWXOE-UHFFFAOYSA-N	315.381	1.221	50	50	DDGA	
COc1ccccc1C(=O)NNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O	5515020	YABMYXCOYFFTDF-MNOVXSKESA-N	320.345	1.347	50	50	DDGA	
C[C@@H](Cl)C(=O)NCC[C@@](O)(c1nccn1C)C(F)(F)F	1875364784	UFYDFRNWSSBQJB-GMSGAONNSA-N	313.707	1.304	50	50	DDGA	
CC[C@@H](Br)C(=O)Nc1ccc(S(N)(=O)=O)cc1	61492489	DUHUSKXYADFWAD-SECBINFHSA-N	321.196	1.446	50	50	DDGA	
CCOc1oc(C(=O)NNC(=O)CCc2ccncc2)nc1C	585130465	QRHDCNRZESWTHW-UHFFFAOYSA-N	318.333	1.171	50	50	DDGA	
O=C(CI)Oc1ccc([N+](=O)[O-])cc1	156930	GERXSZLDSOPHJV-UHFFFAOYSA-N	307.043	1.935	50	50	DDGA	in-vitro
CCCCCC(=O)NNC(=O)[C@@]1(C)Oc2ccccc2NC1=O	4089383	OPTHUQHGXYYTEM-INIZCTEOSA-N	319.361	1.504	50	50	DDGA	
N#CCCn1c(=O)c(C(=O)NCCCl)c(O)c2ccccc21	299738253	NTKUHIFEULSQKJ-UHFFFAOYSA-N	319.748	1.589	50	50	DDGA	
OB(O)c1cc(C(F)(F)F)cc(Br)c1Cl	169748002	DBIZIJSYGAIRIZ-UHFFFAOYSA-N	303.270	1.801	50	50	DDGA	in-vitro
O=C(Cn1nnc2ccccc21)N/N=C/c1ccc(C(=O)O)cc1	573820	OFNDBYUFTBAKRK-RQZCQDPDSA-N	323.312	1.280	50	50	DDGA	
C[C@H](NC(=O)[C@@H](C)Cl)C(=O)Nc1ccc(-n2cncn2)cc1	1875364724	RQMFXPQEBPGWNQ-ZJUUUORDSA-N	321.768	1.338	50	50	DDGA	
COCCN(C)NC(=O)CNC(=O)c1ccc(C(C)(C)C)cc1	288407282	LDYOKDKKDFOFHJ-UHFFFAOYSA-N	321.421	1.323	50	50	DDGA	
O=C(N/N=C/c1ccc(Br)cc1)c1ccc(O)nn1	547198	NFERWXVGOVPUEA-VGOFMYFVSA-N	321.134	1.709	50	50	DDGA	
O=C(N/N=C/c1cccc(O)c1O)c1ccc([N+](=O)[O-])cc1	125099	ZNYMRMQQOUWAMT-OVCLIPMQSA-N	301.258	1.770	50	50	DDGA	
COc1cc2c(c(OC)c1OC)CCN(C(=O)CCl)CC2	1319683099	VRKBZBCQRQMMMN-UHFFFAOYSA-N	313.781	1.878	50	50	DDGA	
O=C(Cc1ccc([N+](=O)[O-])cc1)NNC(=O)C1CCCCC1	443207	ZZHLNOFQGKKPBR-UHFFFAOYSA-N	305.334	1.865	50	50	DDGA	
C[C@@H]1CN(c2ccc(CNC(=O)CCl)cc2)S(=O)(=O)C1	1875366359	CXCPGZPUKHMDIB-SNVBAGLBSA-N	316.810	1.328	50	50	DDGA	
Cc1cc2c(c(=O)[nH]1)[C@@]1(C(=O)Nc3ccccc31)C(C#N)=C(N)O2	4629780	AZLPIAADKRLNLY-KRWDZBQOSA-N	320.308	1.008	50	50	DDGA	
COC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1ccccc1OC	98078	JPXQCKMBKJXMHM-CQSZACIVSA-N	300.314	1.950	50	50	DDGA	
O=C1CC(CC(=O)N/N=C/c2cccc(Cl)c2Cl)=NN1	102302434	NGKSLSFCSHRZEP-GIDUJCDVSA-N	313.144	1.710	50	50	DDGA	
N[C@@H](Cc1ccc([N+]([O-])(CCCl)CCCl)cc1)C(=O)O	1491474	GSKQMLGAUOTSKT-LBPRGKRZSA-N	321.204	1.924	50	50	DDGA	investigational
CN(C)/C=N/NC(=O)CNc1ncc(C(F)(F)F)cc1Cl	3063483	RFIUXTHGRFGORR-NGYBGAFCSA-N	323.706	1.787	50	50	DDGA	
C/C(=N\NC(=O)CNC(=O)/C=C/c1ccoc1)c1ccccc1	4989748	GOZGJINQNLIWGP-LDTXJDIMSA-N	311.341	1.949	50	50	DDGA	
O=S(=O)(CBr)NCc1noc(-c2ccco2)n1	952874714	MDLVHTLYKMBGGU-UHFFFAOYSA-N	322.140	1.101	50	50	DDGA	
O=C(NNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1	299410	FKXLKFROENHHMT-UHFFFAOYSA-N	303.249	1.809	50	50	DDGA	
C/C(=N\NC(=O)[C@H]1CCCO1)c1cccc(N2CCOC2=O)c1	222166614	BKGVWFDOQCAZNV-SWEABUAFSA-N	317.345	1.662	50	50	DDGA	
O=S(=O)(NCCBr)c1ccc(F)c(F)c1	15442760	LOXRPARUQKGNOF-UHFFFAOYSA-N	300.124	1.638	50	50	DDGA	
Cc1ccccc1S(=O)(=O)NNC(=O)c1ccccc1O	6218655	UXHFKVREDHOGFZ-UHFFFAOYSA-N	306.343	1.324	50	50	DDGA	
O=C(NNC(=S)NC(=O)c1cccs1)c1ccc(O)cc1	2182244	WOYGPOJNRRXKKS-UHFFFAOYSA-N	321.383	1.403	50	50	DDGA	
CC(C)(C)OC(=O)Nc1cc(B(O)O)ccc1C(F)(F)F	217045551	UEWFLAWPPHKUOY-UHFFFAOYSA-N	305.061	1.732	50	50	DDGA	
NNC(=O)c1ccn(COc2ccc([N+](=O)[O-])cc2Cl)n1	2535629	ZPDSTQLNQZKZMN-UHFFFAOYSA-N	311.685	1.085	50	50	DDGA	
Cc1occc1C(=O)NNC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O	135936497	ZPRHAYJUTINVRW-GAIPPQHRSA-N	306.318	1.096	50	50	DDGA	
C[C@@]12CC[C@@H]([C@H](Br)C1=O)[C@@]2(C)CS(=O)(=O)O	3127742	MFEDKMBNKNOUPA-AKEJEFCPSA-N	311.197	1.643	50	50	DDGA	in-vitro
O=C(CC(=O)N/N=C/c1ccccc1)N/N=C/c1ccccc1	1878824	VHXRPEXJGBUZIX-KLCVKJMQSA-N	308.341	1.677	50	50	DDGA	
COC(=O)CSC1=C(C#N)[C@@H](c2cccc(O)c2)CC(=O)N1	8973125	UBEKCZRHVIPPCU-LLVKDONJSA-N	318.354	1.637	50	50	DDGA	
O=C(N[C@@H](C(Cl)Cl)N1CCOCC1)c1ccccc1	33353104	MKJKVBNEMGZKAD-GFCCVEGCSA-N	303.189	1.878	50	50	DDGA	
CNC(=O)[C@@H](CNC(=O)CCl)Cc1ccc(F)cc1C	1875367662	AXEOYDXKIVYLLL-LLVKDONJSA-N	300.761	1.394	50	50	DDGA	
CCOC(=O)[C@@H]1C[C@H](Br)[C@@H](Br)C1=O	216196748	WYYIBELAIBSHJR-NGJCXOISSA-N	313.973	1.666	50	50	DDGA	
CCOC(=O)[C@@H]1CCCN(C(=O)[C@H](Br)CC)C1	32919650	FIKAZUXFNPDFCT-NXEZZACHSA-N	306.200	1.962	50	50	DDGA	
O=C(O)COc1ccc(/C=N/NC(=O)c2ccccc2O)cc1	562581	HEQQRTBXIJLWSE-RQZCQDPDSA-N	314.297	1.620	50	50	DDGA	
N#CC1(C#N)CC(C=O)=C(N)[C@@]1(C#N)CC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2	1848443944	OOMYPMPEVXJGRR-LFPKGMGHSA-N	320.352	1.517	50	50	DDGA	
Cc1ccccc1OCC(=O)N/N=C1/C(=O)Nc2ccccc21	2273286	KAHIKVQDOQDPBS-UHFFFAOYSA-N	309.325	1.846	50	50	DDGA	
CC(C)(C)OC(=O)N1[C@H](CNC(=O)CCl)C[C@@H]2COC[C@H]21	1875369833	LPKKFLVNOSAGAK-OUAUKWLOSA-N	318.801	1.366	50	50	DDGA	
O=C(CCl)Nc1cccc(NC(=O)CN2CCOCC2)c1	665887174	WMVJJUHPGSTVHF-UHFFFAOYSA-N	311.769	1.135	50	50	DDGA	
O=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1O	4993952	UENINQZJYLCFKY-UHFFFAOYSA-N	318.245	1.966	50	50	DDGA	
CCCCOc1ccc(C(=O)NNC(=O)CCCC(=O)O)cc1	2110604	JNOZPTNCWOQUMY-UHFFFAOYSA-N	322.361	1.881	50	50	DDGA	
O=C(CN1CCSCC1)NNC(=S)Nc1ccccc1	55438067	YEBYZSXHTOUBFS-UHFFFAOYSA-N	310.448	1.053	50	50	DDGA	
CC(C)[C@H](Cn1nnc2ccccc2c1=O)NC(=O)CCl	8729586	WZQRLSKDUNPPDL-LBPRGKRZSA-N	308.769	1.171	50	50	DDGA	
CC1=NNC(=O)[C@@H]1CCC(=O)N/N=C(\C)c1ccc(C)cc1	100608439	ZWIADNQIBVAZED-SWEABUAFSA-N	300.362	1.737	50	50	DDGA	
C/C(=C\C(=O)NNC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O	5827744	WGYKUOFXIYQDGC-MDZDMXLPSA-N	304.346	1.776	50	50	DDGA	
CCOc1ccccc1/C=N/NC(=O)Cn1nnc2ccccc21	228848	JFGGACGWDYRWGH-WOJGMQOQSA-N	323.356	1.980	50	50	DDGA	
CCN1CCN(CC(=O)N/N=C/c2ccc(C(C)C)cc2)CC1	19594830	QEYHOGNWNOGKSX-CPNJWEJPSA-N	316.449	1.898	50	50	DDGA	
NC(=O)C1CCN(c2ccc(NC(=O)[C@H](F)Cl)cc2)CC1	1875362290	YWLXPUXOPMVOAS-LBPRGKRZSA-N	313.760	1.861	50	50	DDGA	
O=C=Nc1ccc2c(c1)OCCOCCOCCOCCO2	4261997	YJNIAJAKNITJDO-UHFFFAOYSA-N	309.318	1.475	50	50	DDGA	
O=C(CNC(=O)c1cccc(Cl)c1)N/N=C/c1ccncc1	4209732	PWNHMKGAQQCCGH-DJKKODMXSA-N	316.748	1.615	50	50	DDGA	
CC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)[C@@H]1c1ccco1	5020094	SLABZIVVNANDMK-CQSZACIVSA-N	317.370	1.783	50	50	DDGA	
Cc1ccsc1/C=N/NC(=O)CCn1cnc([N+](=O)[O-])n1	2783751	ULLQZOHRNAXTKT-AWNIVKPZSA-N	308.323	1.097	50	50	DDGA	
COc1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)ccc1O	280703	MYAFJUHJFRFDLD-CAOOACKPSA-N	314.297	1.893	50	50	DDGA	
COC(=O)N/N=C(/C)c1ccc(NC(=O)c2ccnn2C)cc1	5826604	JSOYGAQRCHKUDY-ZDLGFXPLSA-N	315.333	1.752	50	50	DDGA	
Cc1ccsc1[C@@H]1CC(=O)NC(SCC(N)=O)=C1C#N	181203	NIKQROBWZGOCAL-MRVPVSSYSA-N	307.400	1.614	50	50	DDGA	
O=C1CC(CC(=O)N/N=C/c2c(O)ccc3ccccc23)=NN1	100731454	VBTFPTJIZCLIGC-RQZCQDPDSA-N	310.313	1.262	50	50	DDGA	
COc1ccc(NC(=O)C(=O)N/N=C/c2cccc(F)c2)cc1	2553816	FJIULGHLYYFFFN-VCHYOVAHSA-N	315.304	1.923	50	50	DDGA	
C[C@H]1COCCN1C(=O)C[C@H](NC(=O)CCl)c1ccccc1	1875383940	HNQAEBHTMPOFBZ-JSGCOSHPSA-N	324.808	1.720	50	50	DDGA	
CC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](CC(C)C)[C@@H]2C1	34954799	OMYWPGVFOUUMNX-CVEARBPZSA-N	323.400	1.837	50	50	DDGA	
C=CCNC(=S)NNC(=O)c1cc2ccccc2cc1O	4619172	OMWUNSHUUNEYKR-UHFFFAOYSA-N	301.371	1.840	50	50	DDGA	
CC1=NNC(=O)[C@@H]1CC(=O)N/N=C/c1c(O)ccc2ccccc12	100151495	KUUYUJDYPSLIKL-AGZSBTIMSA-N	324.340	1.508	50	50	DDGA	
O=C(NNC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O)c1ccc(F)cc1	252444002	NFXBWGYUAOSLJE-YRRQLQLVSA-N	318.304	1.110	50	50	DDGA	
CCNC(=S)NNC(=O)COc1ccc(Cl)c(C)c1	6447108	MNLGFUVGBGBPDT-UHFFFAOYSA-N	301.799	1.542	50	50	DDGA	
NC(=O)CCCCNS(=O)(=O)c1cccc(CCl)c1	302514590	NSWGTSRLDWKYFC-UHFFFAOYSA-N	304.799	1.359	50	50	DDGA	
O=C(Nc1ccc(Br)cc1)c1ccc(B(O)O)cc1	169745680	FBTLHSKBTDKVGQ-UHFFFAOYSA-N	319.951	1.381	50	50	DDGA	in-vitro
Cc1[nH]nc2c1C1(CCC3(CC1)OCCO3)C(C#N)=C(N)O2	6492173	HOWSRMCUDOVKDG-UHFFFAOYSA-N	302.334	1.359	50	50	DDGA	
Cc1cc(Cl)ccc1OCC(=O)NNC(=O)[C@@H]1CCCO1	260254	BLJWDOXVPYZWBN-LBPRGKRZSA-N	312.753	1.354	50	50	DDGA	
CCOC(=O)CSC1=C(C#N)C2(CCCC2)[C@@H](C#N)C(=O)N1	8995271	VBELMEFIAPYZFJ-JTQLQIEISA-N	319.386	1.848	50	50	DDGA	
CC(=O)NC(=O)/C(C#N)=C/Nc1cccc(Br)c1	334630	YOCPWZWWLRMTBX-VQHVLOKHSA-N	308.135	1.931	50	50	DDGA	
Cc1ccc(C)c(NC(=O)c2ccc(B(O)O)cc2Cl)c1	169744323	PSSHFZCMZHYRHZ-UHFFFAOYSA-N	303.554	1.889	50	50	DDGA	
COc1cc(COc2c(C)cc(B(O)O)cc2C)cc(OC)c1	169746470	VZHFHGUMGVBYBU-UHFFFAOYSA-N	316.162	1.579	50	50	DDGA	
COc1cccc(NC(=O)C(=O)N/N=C/c2cccs2)c1	2571817	QASSNFHCKNXKAK-OQLLNIDSSA-N	303.343	1.846	50	50	DDGA	
COc1nccnc1NNC(=O)C1(c2cccc(F)c2)CC1	132038056	WKSKOBCWIHNVKH-UHFFFAOYSA-N	302.309	1.799	50	50	DDGA	
CC(C)(C)COC(=O)c1ccc(Br)cc1B(O)O	197980700	PFQQZEMAZQNSCZ-UHFFFAOYSA-N	314.972	1.332	50	50	DDGA	
O=C(Nc1ccc(Cl)cc1)c1ccc(B(O)O)c(Cl)c1	169744262	GPCYEGYROLCXMO-UHFFFAOYSA-N	309.945	1.926	50	50	DDGA	
O=C(COc1ccccc1)NNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O	5604051	YJWMAZPYUBMSDI-OLZOCXBDSA-N	320.345	1.104	50	50	DDGA	
COc1cccc(/C=N/NC(=O)CC[C@H]2C(=O)NN=C2C)c1	100608248	MXXMCOIHOXZOTG-BPKVKKHESA-N	302.334	1.047	50	50	DDGA	
COc1cc(/C=N/NC(=O)c2cnccn2)ccc1OC(C)=O	535339	NTELXUSQJCJBJN-QGMBQPNBSA-N	314.301	1.174	50	50	DDGA	
COc1ccccc1NC(=S)NNC(=O)c1cn(C)nc1C	373306	HHTWHIBRZXPXAA-UHFFFAOYSA-N	319.390	1.369	50	50	DDGA	
COc1ccc(/C=N/NC(=O)c2c(C)nn(C)c2C)cc1OC	6184288	AFWFBAOETZIZIX-RQZCQDPDSA-N	316.361	1.818	50	50	DDGA	
CC(C)[C@@H]1C[C@@H](CC(=O)NNC(=O)c2cccn2C)CCO1	170593705	ASIWLDREGFWBQD-JSGCOSHPSA-N	307.394	1.627	50	50	DDGA	
Cc1ccc(O)c(/C=N/NC(=O)[C@H]2COc3ccccc3O2)c1	291071	WNRXYUIATPGBPJ-TWIVVOHQSA-N	312.325	1.991	50	50	DDGA	
CC(=O)NCCN(C(=O)[C@H](C)Cl)[C@H](C)C(=O)OC(C)(C)C	1875303522	BYJCPJQBRUULHD-VHSXEESVSA-N	320.817	1.309	50	50	DDGA	
O=C1NCCN(C(=O)CCl)[C@H]1c1c(F)cccc1Cl	1875377758	MYUYXOYDIHZOFW-NSHDSACASA-N	305.136	1.717	50	50	DDGA	
NNC(=O)COc1ccccc1-c1ccnn1-c1ccccc1	19863105	WZYWYZULJPPDOP-UHFFFAOYSA-N	308.341	1.908	50	50	DDGA	
N#CC1=C(N)Oc2c(oc(CO)cc2=O)[C@@H]1c1ccccc1F	377702	DXFBCVLEJBUPDS-CYBMUJFWSA-N	314.272	1.489	50	50	DDGA	
CN(C)c1ccc(C(=O)NCCNC(=O)C(Cl)Cl)cc1	169920266	CGWOTUVNFYHQAB-UHFFFAOYSA-N	318.204	1.402	50	50	DDGA	
COC1=CC=C(NC(=S)NNC(=O)c2cccnc2)CC1	5669746	ASZLXTJIIATGCL-UHFFFAOYSA-N	304.375	1.399	50	50	DDGA	
CC1=CC(=O)/C(=C(/C)NNC(=O)Cc2ccccc2)C(=O)O1	137092712	RQEYGLMDFBBDFT-RVDMUPIBSA-N	300.314	1.154	50	50	DDGA	
Cn1cc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)ccc1=O	195725	QIGFZRJRDJOMJY-OVCLIPMQSA-N	300.274	1.057	50	50	DDGA	
COc1cc(/C=N/NC(=O)c2cnccn2)cc(OC)c1OC	381523	FPBWXDUKTWKNMF-QGMBQPNBSA-N	316.317	1.266	50	50	DDGA	
CCCc1n[nH]c2c1[C@@H](c1ccc(O)c(O)c1)C(C#N)=C(N)O2	32534161	WBVFLMMQRJGKKV-ZDUSSCGKSA-N	312.329	1.992	50	50	DDGA	
C[C@@H](Cl)C(=O)N[C@H]1CC[C@H](N2CCCS2(=O)=O)CC1	1875375799	IOCYMRIQRRCTAU-GMTAPVOTSA-N	308.831	1.077	50	50	DDGA	
C[C@@H](Cl)C(=O)NC[C@@H]1CCCN(c2nccn3cnnc23)C1	1875364870	WUVGYLBTOUOWJX-MNOVXSKESA-N	322.800	1.084	50	50	DDGA	
Cc1cc(C(=O)NNC(=S)N[C@H](C)c2ccccc2)no1	2788681	BWSHEQFIKYMQIA-SNVBAGLBSA-N	304.375	1.853	50	50	DDGA	
CSc1ccc(/C=N/NC(=O)CN2CCSCC2)cc1	3109373	CYFZJAZUYKHJMQ-XNTDXEJSSA-N	309.460	1.907	50	50	DDGA	
Cc1cc2c(c(=O)o1)[C@@H](c1ccc3c(c1)OCO3)C(C#N)=C(N)O2	43000	VYTYKAXFCRPOLC-AWEZNQCLSA-N	324.292	1.895	50	50	DDGA	
O=C1C[C@H]([C@@H]2C[C@@H]3C(=O)OC(=O)[C@H]3c3ccccc32)C(=O)O1	242543362	JYCTWJFSRDBYJX-DCQANWLSSA-N	300.266	1.047	50	50	DDGA	in-vitro
C[C@@H](Cl)C(=O)NC[C@@H](C(=O)N1CCOCC1)c1ccccc1	1875364503	NIKZQEJLDOIVCX-TZMCWYRMSA-N	324.808	1.373	50	50	DDGA	
CNC(=S)NNC(=O)[C@H](C)Oc1cc(Cl)ccc1Cl	17055913	NSMIXWPGINGTOX-LURJTMIESA-N	322.217	1.886	50	50	DDGA	
O=C(O)c1ccccc1C(=O)NNC(=O)[C@@H]1[C@H]2CCCC[C@H]21	239159509	MFONRUQNRLFHMK-IWIIMEHWSA-N	302.330	1.582	50	50	DDGA	
C[C@@H]1C2=C(C[C@@H](Br)[C@H]1Br)C(=O)OC2=O	101053847	SOYRDWWKUXAFLO-JNKKYWAOSA-N	323.968	1.933	50	50	DDGA	
O=C(Cn1cnc2ccccc21)N/N=C/c1ccc(O)cc1O	276038	OBGWAWWRDZTMPB-QGMBQPNBSA-N	310.313	1.598	50	50	DDGA	
CCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(C)c1=O	100702726	YAMIADXFCQNZAC-UHFFFAOYSA-N	317.345	1.195	50	50	DDGA	
Cc1ccc(OCC(=O)N/N=C/c2ccc(O)cc2O)cc1	584686	AVXLGTCQNPESQU-RQZCQDPDSA-N	300.314	1.935	50	50	DDGA	
CCN(Cc1ccccc1)C(=O)c1ccc(B(O)O)c(F)c1	169744540	SHAGCHUQFWMCFZ-UHFFFAOYSA-N	301.126	1.168	50	50	DDGA	
O=C(CNC(=O)c1ccccc1Cl)N/N=C/c1ccco1	2675676	ZBUOJXBFELERNE-CAOOACKPSA-N	305.721	1.813	50	50	DDGA	
Cc1cc(C)nc(SCC(=O)NNC(=O)c2cccs2)n1	1070015	RKGSUTKGNBEYOO-UHFFFAOYSA-N	322.415	1.708	50	50	DDGA	
C[C@@H](Cl)C(=O)N1CCC(S(=O)(=O)N2CCCC2)CC1	1875376510	ZHJNLKLWJQBORJ-SNVBAGLBSA-N	308.831	1.030	50	50	DDGA	
NNC(=O)c1cccn(Cc2ccc(Cl)c(Cl)c2)c1=O	2508477	IKNZPGLXDNZNLN-UHFFFAOYSA-N	312.156	1.807	50	50	DDGA	
Cc1ccc(C(=O)N/C(=C/c2ccccc2F)C(=O)NN)cc1	2943148	QRSBEEIJDDSBID-XNTDXEJSSA-N	313.332	1.895	50	50	DDGA	
N#CC1(C#N)CC(C=O)=C(N)[C@]1(C#N)CC(=O)c1ccc(F)cc1	89118	NTQOKJZPTQBYSC-QGZVFWFLSA-N	322.299	1.757	50	50	DDGA	
O=C(N/N=C\c1cccs1)C1=NNC(=O)[C@@H]2C=CC=C[C@H]12	23115039	ZCCQOQZIPMGGGJ-BHPMVAPWSA-N	300.343	1.042	50	50	DDGA	
Cc1ccoc1C(=O)NNC(=S)NC(=O)C1CCCCC1	1875307542	PYKNXBMKNSZGNF-UHFFFAOYSA-N	309.391	1.804	50	50	DDGA	
O=C(C[S@](=O)Cn1cc(Cl)cn1)N/N=C/c1ccccc1	6829401	AWEREZSCEOSTLQ-YIDVQRCCSA-N	324.793	1.393	50	50	DDGA	
CN1CCN(c2cccc(Cl)c2CNC(=O)CCl)CC1	1875364303	LCYFGNCTDSXNBH-UHFFFAOYSA-N	316.232	1.947	50	50	DDGA	
OB(O)c1ccc(OC(F)(F)F)cc1OCc1ccccc1	230528508	KIRMWAKVUHCRAP-UHFFFAOYSA-N	312.052	1.844	50	50	DDGA	
O=C(CNC(=O)c1ccccc1Cl)N/N=C/c1cccnc1	2266728	MXVCFVYGDJIJFM-DJKKODMXSA-N	316.748	1.615	50	50	DDGA	
O=C(Nc1ccc(Cl)cc1)c1ccc(Cl)c(B(O)O)c1	169744061	JPABBPVSOZIRSO-UHFFFAOYSA-N	309.945	1.926	50	50	DDGA	
CCCCOc1ccc(/C=N/NC(=O)CN2CCOCC2)cc1	19335739	SUOLUJHHAIJWMK-QGOAFFKASA-N	319.405	1.648	50	50	DDGA	
O=C(COc1ccccc1)NNC(=O)c1ccccc1C(=O)O	143440	MVUQXSADUMELAC-UHFFFAOYSA-N	314.297	1.225	50	50	DDGA	
N#CC1=C(SCC(N)=O)NC(=O)[C@@H](C#N)C12CCCCC2	9109495	MVKRKNBUOUPLBU-SECBINFHSA-N	304.375	1.160	50	50	DDGA	
Cc1ccsc1C(=O)NNC(=O)[C@H]1CCCC[C@H]1C(=O)O	372696	HDSGUHCJGLIVIS-VHSXEESVSA-N	310.375	1.709	50	50	DDGA	
Cc1noc(C2CC2)c1C(=O)NNC(=O)c1ccc(Cl)nc1	131223604	OVTQNHCPUWXHOF-UHFFFAOYSA-N	320.736	1.984	50	50	DDGA	
COc1ccccc1NC(=O)C(=O)N/N=C/c1ccccc1O	2568388	QNCJOVRIPWRUIX-LICLKQGHSA-N	313.313	1.490	50	50	DDGA	
COc1nccnc1NNC(=O)[C@H]1C[C@@H]1c1ccc(F)cc1	132001787	LQHAJHSNIIKYGX-NEPJUHHUSA-N	302.309	1.871	50	50	DDGA	
C=CCNC(=S)NNC(=O)[C@@H](C)Oc1ccc(OC)cc1	6524327	RIVFYAAMNIRIKC-SNVBAGLBSA-N	309.391	1.144	50	50	DDGA	
O=C(Nc1ccccc1Cl)c1ccc(B(O)O)cc1Cl	169744125	SFGBGONUSWYFKZ-UHFFFAOYSA-N	309.945	1.926	50	50	DDGA	
Cc1cc2c(c(=O)o1)[C@]1(C(=O)Nc3ccccc31)C(C#N)=C(N)O2	2258912	PRJYKASGDBMYNQ-QGZVFWFLSA-N	321.292	1.273	50	50	DDGA	
CC(=O)N[C@]1(c2nc(C)cs2)CCN(C(=O)[C@H](C)Cl)C1	1875379990	BLFLHDXPEDOURP-TVQRCGJNSA-N	315.826	1.643	50	50	DDGA	
NNC(=O)C[C@H](c1ccc(O)cc1)N1Cc2ccccc2C1=O	1404076	PRPYOAJDNPMOAU-OAHLLOKOSA-N	311.341	1.469	50	50	DDGA	
CC(C)(C)CC(=O)NNS(=O)(=O)c1cnc2ccccn12	1615057348	SGYMEGMMLWOWKQ-UHFFFAOYSA-N	310.379	1.080	50	50	DDGA	
Cc1ccccc1C(=O)N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21	6959679	OOYCVKXJDRAKAC-UHFFFAOYSA-N	324.296	1.989	50	50	DDGA	
O=C(O)COc1ccc(/C=N/NC(=O)c2cccs2)cc1	562525	OQANEXSYWCXSJI-OVCLIPMQSA-N	304.327	1.975	50	50	DDGA	
Cc1cccc(O[C@@H](C)C(=O)NNC(=O)CCCC(=O)O)c1	6860506	IWJQOIJDELIODI-NSHDSACASA-N	308.334	1.165	50	50	DDGA	
COc1ccccc1C(=O)NNC(=O)[C@H]1CCCC[C@H]1C(=O)O	5515023	YABMYXCOYFFTDF-WDEREUQCSA-N	320.345	1.347	50	50	DDGA	
COc1cccc(/C=N/NC(=O)C(=O)N2CCCCCC2)c1O	2315352	JMQMWJSDBBENKB-GZTJUZNOSA-N	319.361	1.254	50	50	DDGA	
CCNC(=S)NNC(=O)c1cccc(Br)c1	8577658	LXUGYJQOMJJTIG-UHFFFAOYSA-N	302.197	1.578	50	50	DDGA	
O=C1NC[C@@H](c2ccccc2)[C@H]1C(=O)N/N=C\c1cccnc1	32614437	IXYMHFSREYCOFO-ZABHWKCNSA-N	308.341	1.062	50	50	DDGA	
CC(C)(C)C1CCC(=NNC(=O)C(=O)NC[C@@H]2CCCO2)CC1	5058997	APKWXFFCGPCBBE-PYMCNQPYSA-N	323.437	1.990	50	50	DDGA	
O=C(NCc1ccc(F)cc1)c1cc(B(O)O)ccc1Cl	169744194	DBUCNZFERNVNHV-UHFFFAOYSA-N	307.517	1.089	50	50	DDGA	
Cc1nn(Cc2cccc(C(=O)NN)c2)c(C)c1Br	2578460	BIKOKRJNAQVPRA-UHFFFAOYSA-N	323.194	1.914	50	50	DDGA	
COc1ccc(/C=C(/C#N)C(N)=O)cc1Cn1nc(C)cc1C	17032106	PSGHYTVEKFZRKS-AUWJEWJLSA-N	310.357	1.949	50	50	DDGA	
S=C(SSC(=S)N1CCOCC1)N1CCOCC1	1594973	KKVYOWPPMNSLCP-UHFFFAOYSA-N	324.518	1.602	50	50	DDGA	
CC(C)(C)C(=O)NNS(=O)(=O)c1cnc2sccc2c1	585119252	ZGMIQXHGKFNXFD-UHFFFAOYSA-N	313.404	1.652	50	50	DDGA	
O=C(Cn1cnc2ccccc21)N/N=C1\C(=O)Nc2ccccc21	18038227	OYXFEDFAEHWUQH-UHFFFAOYSA-N	319.324	1.509	50	50	DDGA	
CCc1ccccc1NC(=O)c1ccc(B(O)O)c(Cl)c1	169744613	VLWKPICLXNOQPB-UHFFFAOYSA-N	303.554	1.835	50	50	DDGA	
C[C@@]12CC[C@@H]([C@@H](Br)C1=O)[C@]2(C)CS(=O)(=O)O	3127743	MFEDKMBNKNOUPA-WDQPUEAGSA-N	311.197	1.643	50	50	DDGA	in-vitro
COc1ccccc1OCC(=O)N/N=C/c1ccccc1O	259999	NIEDDRMQDPYBDH-LICLKQGHSA-N	300.314	1.930	50	50	DDGA	
COc1ccc(OC)c(/C=C(\C#N)C(=O)N2CCOCC2)c1	291794	SWXXSMUFZJEOGT-UKTHLTGXSA-N	302.330	1.470	50	50	DDGA	
Cc1nn(C)c(NNC(=O)COc2ccccc2Cl)c1C#N	1875349827	OMINJHAVBVKVIG-UHFFFAOYSA-N	319.752	1.776	50	50	DDGA	
COc1nsc(OC)c1CNS(=O)(=O)CCCCl	1875273924	ILEXKFQELMHERG-UHFFFAOYSA-N	314.816	1.209	50	50	DDGA	
COc1ccc(NC(=S)NNC(=O)c2ccncc2)cc1	172119	PWRQOXHJHWNPTK-UHFFFAOYSA-N	302.359	1.722	50	50	DDGA	
O=C(NN=C1C[C@H]2CC[C@H]1C2)C(=O)N/N=C1\C[C@H]2CC[C@H]1C2	252452924	OQLAOXNDCYBUFL-SYKVOHMWSA-N	302.378	1.571	50	50	DDGA	
CCc1ccc(NC(=O)c2ccc(B(O)O)c(Cl)c2)cc1	169744460	IVYSTGQCYZIVJI-UHFFFAOYSA-N	303.554	1.835	50	50	DDGA	
CCNC(=S)NNC(=O)[C@@H](C)Oc1ccc(Cl)c(C)c1	6401296	IACRXYKZDMYSTG-SECBINFHSA-N	315.826	1.931	50	50	DDGA	
Cc1ccccc1NC(=O)NNC(=O)c1c(C)nn(C)c1C	170619918	ZYORZMCYIVIFHU-UHFFFAOYSA-N	301.350	1.812	50	50	DDGA	
O=C(CCl)N[C@@H]1CCCN(C(=O)CCC(F)(F)F)C1	1875375189	UJGHLYPTVMWFLW-MRVPVSSYSA-N	300.708	1.675	50	50	DDGA	
CNC(=O)c1cc(O[C@@H]2CCCN(C(=O)CCl)C2)ccn1	1875375064	PKQSCAMVJYCKQR-LLVKDONJSA-N	311.769	1.050	50	50	DDGA	
CN(C)C(=O)NCCN(C[C@H]1CC=CCC1)C(=O)CCl	1875382071	PQOBOYXHZSZMOX-LBPRGKRZSA-N	301.818	1.681	50	50	DDGA	
CC(C)(O)C(=O)NNC(=S)Nc1cccc(C(F)(F)F)c1	13496785	CUPVXBPTLVISSY-UHFFFAOYSA-N	321.324	1.794	50	50	DDGA	
CC(C)Oc1ccc(/C=N/NC(=O)C(=O)N2CCCC2)cc1	2892242	WQPGJQRDBQBIED-GZTJUZNOSA-N	303.362	1.546	50	50	DDGA	
O=C(NNC(=O)c1ccccc1)/C(O)=C\C(=O)c1ccccc1	100331217	FGCJCFJTDFGOIK-RVDMUPIBSA-N	310.309	1.772	50	50	DDGA	
NNC(=O)c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)F	2738148	INMDACFFQUQKLE-WDEREUQCSA-N	307.304	1.850	50	50	DDGA	
CCOc1ccc(/C=N/NC(=O)C(=O)NCc2ccco2)cc1	2903700	WUJLSBZEDLFYMF-VCHYOVAHSA-N	315.329	1.445	50	50	DDGA	
O=C1CC(CC(=O)N/N=C/c2c(Cl)cccc2Cl)=NN1	102302412	GFHNRGUNGILOGV-GIDUJCDVSA-N	313.144	1.710	50	50	DDGA	
CC(C)(C)CC(=O)NNS(=O)(=O)c1cnc(F)c(Cl)c1	1615057641	VMSQACOPXFZEPF-UHFFFAOYSA-N	323.777	1.620	50	50	DDGA	
Cc1cc(C)cc(OCC(=O)NNC(=O)c2cc(C)n[nH]2)c1	5818177	TXKDYMQLOHABGC-UHFFFAOYSA-N	302.334	1.175	50	50	DDGA	
O=C(NNC(=O)[C@H]1Cc2ccccc2O1)c1cnc(C2CC2)o1	878559292	BJTXQQZDHYDMKE-GFCCVEGCSA-N	313.313	1.317	50	50	DDGA	
CCCCOc1ccc(C(=O)NNC(=O)/C=C/C(=O)O)cc1	2777092	QECCASNLDRXLLP-CMDGGOBGSA-N	306.318	1.267	50	50	DDGA	
Cc1ccc2c(c1)/C(=N/NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N2	190442	NOMQEFYDTYJBSQ-UHFFFAOYSA-N	324.296	1.989	50	50	DDGA	
CC1=NNC(=O)[C@H]1CCC(=O)N/N=C/c1ccc(Cl)cc1	100507949	STZQWDIRGLFPHN-WIJRQFRKSA-N	306.753	1.692	50	50	DDGA	
COc1ccc(/C(C)=N/NC(=O)CC2(C)OCCO2)c(OC)c1	4471997	ZQWFMGUWTRRMEV-GZTJUZNOSA-N	322.361	1.697	50	50	DDGA	
CN(C)c1cccc(C(=O)NNC(=S)NC2CCCC2)c1	13496766	FFBXKYGQINIJAT-UHFFFAOYSA-N	306.435	1.804	50	50	DDGA	
COc1ccccc1C(=O)NNC(=O)/C=C/[C@H]1COC(C)(C)O1	1616037296	GSKXSMBXGCNOSZ-FBOQAHMBSA-N	320.345	1.164	50	50	DDGA	
O=C(N/N=C/c1cccnc1)c1ccc(N2CCCC2=O)cc1	290973	PXMUFGIIAZRSKS-XDHOZWIPSA-N	308.341	1.972	50	50	DDGA	
CC(C)C1=NO[C@H](C(=O)NCCSSCCC(=O)O)C1	1875388881	UKLACBBVTZZFNR-JTQLQIEISA-N	320.436	1.760	50	50	DDGA	
O=C(NNC(=O)[C@@H]1[C@H]2CCCC[C@H]21)c1ccc([N+](=O)[O-])cc1	239347309	MRWJEKDKFANIHG-ITGUQSILSA-N	303.318	1.792	50	50	DDGA	
CN(C(=O)CCl)[C@@H]1CS(=O)(=O)c2ccc(Cl)cc21	1875368895	DGWRUKWCGMGCLY-SECBINFHSA-N	308.186	1.866	50	50	DDGA	
Cc1cc(C(=O)NNC(=S)Nc2ccc([N+](=O)[O-])cc2)n[nH]1	8306585	QQOOZSZQGKXMKX-UHFFFAOYSA-N	320.334	1.258	50	50	DDGA	
CC(C)n1cc([C@]2(O)CCCN(C(=O)[C@@H](C)Cl)C2)nn1	1875380247	JLRVNRGXBMJOKB-MFKMUULPSA-N	300.790	1.296	50	50	DDGA	
Cc1nc(CN2C[C@@H](F)C[C@H]2CNC(=O)CCl)cs1	1875381044	IHKFQQWKULAZRF-ONGXEEELSA-N	305.806	1.719	50	50	DDGA	
O=C(NNC(=O)c1cc(O)c(O)c(O)c1)NC1CCCCC1	433757	QIPJVNLGKKDHOX-UHFFFAOYSA-N	309.322	1.080	50	50	DDGA	
C/C(=N\NC(=O)CNC(=O)Cc1ccccc1)c1ccccc1	4990005	VBSSYWFMNGSDAZ-XSFVSMFZSA-N	309.369	1.886	50	50	DDGA	
COC(=O)c1ccc(NC(=S)NNC(=O)CC(C)C)cc1	8683491	WKIGDLMKIKGRCE-UHFFFAOYSA-N	309.391	1.837	50	50	DDGA	
CCn1ncc([C@H]2C(C#N)=C(N)OC(C)=C2C(=O)OC)c1C	2759182	YHWZGDNKAICIMY-CYBMUJFWSA-N	302.334	1.466	50	50	DDGA	
COc1ccc(/C=N/NC(=O)c2ccnc(N(C)C)c2)c(O)c1	1875264382	JBHASXKKYATDHF-VCHYOVAHSA-N	314.345	1.626	50	50	DDGA	
COc1cccc(/C=N/NC(=O)COc2ccccc2)c1O	271320	LITAONCFVMMMSW-LICLKQGHSA-N	300.314	1.930	50	50	DDGA	
CCCCS(=O)(=O)N1CC[C@H](CNC(=O)[C@@H](C)Cl)C1	1875376350	UDGPUJDGXPJGLP-GHMZBOCLSA-N	310.847	1.182	50	50	DDGA	
C[C@H]1CN([C@H](CNC(=O)CCl)c2cccs2)CCO1	1875364610	YCGJLQUUBKJXIV-WDEREUQCSA-N	302.827	1.865	50	50	DDGA	
Cc1ccc(CNC(=O)c2sc(CC(=O)NN)nc2C)cc1	409444207	ADLQPFLZWKJSPR-UHFFFAOYSA-N	318.402	1.222	50	50	DDGA	
Cc1cccc(CNC(=O)c2cc(B(O)O)ccc2Cl)c1	169744363	PYAIKJWKFIMTDT-UHFFFAOYSA-N	303.554	1.258	50	50	DDGA	
C[C@H](Cl)C(=O)N[C@H](C)C(=O)Nc1ccc(-n2cncn2)cc1	1875364723	RQMFXPQEBPGWNQ-VHSXEESVSA-N	321.768	1.338	50	50	DDGA	
OB(O)c1cc(Br)cc(C(F)(F)F)c1Cl	169902047	PAQZALHPMXHSTK-UHFFFAOYSA-N	303.270	1.801	50	50	DDGA	
COc1ccc(O)c(/C=N/NC(=O)C(=O)Nc2ccccc2)c1	4335767	DHYKXBIBXQJENL-LICLKQGHSA-N	313.313	1.490	50	50	DDGA	
C[C@@H](Cl)C(=O)Nc1ccc([C@]2(C)NC(=O)N(C)C2=O)cc1	1875378156	WOZSAFSYDHQCNN-CLAHSXSESA-N	309.753	1.649	50	50	DDGA	
COCC1(NC(=O)CCl)CCN(C(=O)OC(C)(C)C)CC1	1875368144	UHXSCGBXGJIHCS-UHFFFAOYSA-N	320.817	1.758	50	50	DDGA	
O=C(CSc1ccccn1)N/N=C/c1ccc(O)c(O)c1	124553	AGLSCIVDSLYPEW-LZYBPNLTSA-N	303.343	1.735	50	50	DDGA	
OB(O)c1ccccc1-c1noc(-c2cccc(Cl)c2)n1	170002377	QJXNUQPORPYXBD-UHFFFAOYSA-N	300.510	1.737	50	50	DDGA	
CN(C)CN1C(=O)/C(=N\NC(=O)c2ccncc2)c2ccccc21	19882717	UQPTZCWZGQPUIZ-CYVLTUHYSA-N	323.356	1.081	50	50	DDGA	
O=C1CC(CC(=O)N/N=C/C(Cl)=C/c2ccccc2)=NN1	102302394	KUTZAFJZSYOTCL-UIGHHBECSA-N	304.737	1.634	50	50	DDGA	
O=C(NC[C@@H]1CCCO1)c1cc2ncc(CCCl)cn2n1	2736152	CEXWZAKTIBZFLY-NSHDSACASA-N	308.769	1.419	50	50	DDGA	
COc1ccc(/C(C)=N/NC(=O)c2cnccn2)cc1OC	4531268	COHIQVNVSVBYKQ-VCHYOVAHSA-N	300.318	1.648	50	50	DDGA	
COc1cccc(C(=O)NNS(=O)(=O)c2ccccc2)c1	325208	JTDNXIFAMDFYHZ-UHFFFAOYSA-N	306.343	1.319	50	50	DDGA	
COc1ccccc1-n1ncc(C(=O)NN)c1C(F)(F)F	2522136	REQSCFGCDHTAIP-UHFFFAOYSA-N	300.240	1.503	50	50	DDGA	
CC(=N\NC(=O)c1cccnc1)/C(C)=N/NC(=O)c1cccnc1	22017376	REJSAJFZEDCBDJ-AYKLPDECSA-N	324.344	1.388	50	50	DDGA	
CC(C)(NC(=O)CCl)c1ccc(S(N)(=O)=O)cc1F	1875379085	MZEJAWJFKOSHOB-UHFFFAOYSA-N	308.762	1.063	50	50	DDGA	
COC(=O)[C@@H](Br)C[C@H](Br)C(=O)OC	3123655	ZBBXTTCCOXKVJB-WHFBIAKZSA-N	317.961	1.250	50	50	DDGA	
C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)[C@H](C)Cl)cc1	20203539	BCNYBSWVMALRQB-ZETCQYMHSA-N	304.755	1.918	50	50	DDGA	
Cc1[nH]nc(O)c1CC(=O)N/N=C/c1c(F)cccc1Cl	16956702	CCIWTPIJIZDPRL-OMCISZLKSA-N	310.716	1.909	50	50	DDGA	
CC[C@H](C)[C@@H](O)CC(=O)NCCSSCCC(=O)O	1875354760	OAAIFQJSECRLAY-UWVGGRQHSA-N	309.453	1.756	50	50	DDGA	
COCCNC(=S)NNC(=O)c1cc(Cl)ccc1OC	2858551	PSIFICQDLNSRFH-UHFFFAOYSA-N	317.798	1.104	50	50	DDGA	
Cc1ccc(C)c(NC(=O)c2cc(B(O)O)ccc2Cl)c1	169744282	YAJSYTKRXPIHLO-UHFFFAOYSA-N	303.554	1.889	50	50	DDGA	
COc1cccc(NC(=O)C(=O)N/N=C/c2ccccc2O)c1	2566508	VCLCERGMLNBOIQ-LICLKQGHSA-N	313.313	1.490	50	50	DDGA	
O=C(Cc1ccc([N+](=O)[O-])cc1)NNC(=O)c1cccs1	320274	VLLWDDDYNDQJJF-UHFFFAOYSA-N	305.315	1.660	50	50	DDGA	
CCOC(=O)CCC[C@H](SC#N)C(=O)c1[nH]c(=O)[nH]c1C	2745861	FQGYNFHCOWFHIL-VIFPVBQESA-N	311.363	1.510	50	50	DDGA	
CCOC(=O)C(=O)NNc1ncc(C(F)(F)F)cc1Cl	2558750	GZEBGUGWSMYYKB-UHFFFAOYSA-N	311.647	1.760	50	50	DDGA	
COc1ccc(C(=O)NNC(=O)c2cccnc2)cc1OC	2897302	QXTVAAQTWANRMS-UHFFFAOYSA-N	301.302	1.174	50	50	DDGA	
Cc1ccsc1/C=N/NC(=O)[C@H](C)Cn1cc([N+](=O)[O-])cn1	2785814	JKHAEJQQKPWWQB-GCIHHOABSA-N	321.362	1.948	50	50	DDGA	
C[C@H](Cl)C(=O)NCC(F)(F)CNC(=O)OC(C)(C)C	1875296181	JFCCPELLNSQTCD-ZETCQYMHSA-N	300.733	1.890	50	50	DDGA	
C[C@H](Cl)C(=O)N(Cc1ccccc1)[C@@H]1C=CS(=O)(=O)C1	1875363862	BZBHNULQRWTPLD-WCQYABFASA-N	313.806	1.953	50	50	DDGA	
CNC(=S)NNC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl	6763126	SQALJBGQYIISHX-LURJTMIESA-N	322.217	1.886	50	50	DDGA	
O=C(O)[C@@H](Br)CC[C@@H](Br)C(=O)O	1764581	KABAKEOYQZKPBA-ZXZARUISSA-N	303.934	1.463	50	50	DDGA	in-vitro
O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1cccnc1	431622	AYZDWPANKDRWCW-CXUHLZMHSA-N	300.274	1.519	50	50	DDGA	
Cc1ccc(CNC(=O)c2ccc(Cl)c(B(O)O)c2)cc1	169744605	CHPAICQCBYLLLD-UHFFFAOYSA-N	303.554	1.258	50	50	DDGA	
O=C(CCl)N1CC(O)(c2cccc(Br)c2)C1	1875377878	PWKRCYMMLMJZTN-UHFFFAOYSA-N	304.571	1.718	50	50	DDGA	
O=C1CN(c2ccc(NC(=O)[C@H](F)Cl)cc2Cl)CCN1	2325898724	WYVDFDTYAFKART-NSHDSACASA-N	320.151	1.749	50	50	DDGA	
C[C@@H](O)CC(=O)NNC(=O)Nc1ccccc1C(F)(F)F	2853490	XDGFFNYKNACIPR-SSDOTTSWSA-N	305.256	1.629	50	50	DDGA	
CC1=NNC(=O)[C@H]1CCC(=O)N/N=C(\C)c1ccc(C)cc1	100608445	ZWIADNQIBVAZED-MPMPPSQCSA-N	300.362	1.737	50	50	DDGA	
Cc1ccc(O[C@H](C)C(=O)NNC(=O)CCCC(=O)O)cc1	8318067	OTUSRYFVPLUDNQ-LLVKDONJSA-N	308.334	1.165	50	50	DDGA	
Cc1ccc(C(=O)NCC(=O)N/N=C/c2ccccc2O)cc1	2509128	YHBNUNBNELEIIK-VXLYETTFSA-N	311.341	1.581	50	50	DDGA	
N#Cc1ccc(OCC(=O)N/N=C2\C(=O)Nc3ccccc32)cc1	6062564	YGGIXLRHBJYFFI-UHFFFAOYSA-N	320.308	1.410	50	50	DDGA	
O=C(CNC(=O)c1ccccc1)Oc1ccc([N+](=O)[O-])cc1	3175940	ZPOAJFPTNSFEDJ-UHFFFAOYSA-N	300.270	1.930	50	50	DDGA	
O=C(NNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccncc1	5041718	VBCDRHBVTYSPEW-UHFFFAOYSA-N	317.330	1.621	50	50	DDGA	
N#C/C(=C\c1ccc(F)cc1)C(=O)N[C@H]1CCS(=O)(=O)C1	4892316	JTWJVCFOPLYHQM-HJTPGIPUSA-N	308.334	1.036	50	50	DDGA	
CN(C)N1C(N)=C(C#N)[C@@H](c2cccnc2)C2=C1CCCC2=O	72388	SBQKJBGWLVSPSJ-OAHLLOKOSA-N	309.373	1.658	50	50	DDGA	
Cn1ncc(Cl)c1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1	371188	RGASXJFQKUBXJQ-MKMNVTDBSA-N	307.697	1.746	50	50	DDGA	
Cc1nn(C)c(C(=O)NNC(=S)NCC(C)C)c1Cl	8684119	GUAHIZPDFUVTRF-UHFFFAOYSA-N	303.819	1.147	50	50	DDGA	
CN(C)c1cccc(C(=O)N/N=C/c2c[nH]c(C(=O)O)c2)c1	1875252844	ASIMVASBBWKJRD-RQZCQDPDSA-N	300.318	1.543	50	50	DDGA	
C=CCNC(=S)NNC(=O)c1cc(C)nc2ccccc12	8855165	UNMVFLXMQQXTPM-UHFFFAOYSA-N	300.387	1.838	50	50	DDGA	
C[C@@H](O)CN(C)NC(=O)Cc1csc(-c2ccccn2)n1	585087908	AQVTUAGZNYVZEG-SNVBAGLBSA-N	306.391	1.091	50	50	DDGA	
O=C(Nc1cccc(Br)c1)c1ccc(B(O)O)cc1	1624212909	OZMICCDGUUNEKL-UHFFFAOYSA-N	319.951	1.381	50	50	DDGA	
CC(=O)NNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]	5495369	XWJNZRQMZVIUCV-UHFFFAOYSA-N	308.172	1.985	50	50	DDGA	
C=CCNC(=S)NNC(=O)[C@H](C)Oc1cccc(Cl)c1	6520903	CRBSSCOCGHNEPV-VIFPVBQESA-N	313.810	1.789	50	50	DDGA	
COC(=O)C1=C(C(=O)OC)[C@H]2C=C[C@H]1[C@@H]1[C@H](Cl)[C@H](Cl)[C@@H]21	229955937	VVNNZLSINMNERG-KTZHKNLRSA-N	317.168	1.906	50	50	DDGA	
Cn1cc(Cl)c(C(=O)NNC(=S)NC2CCCCC2)n1	8830436	SOUVNGIEUHJOBG-UHFFFAOYSA-N	315.830	1.515	50	50	DDGA	
Cc1nn(C)c(NNC(=O)[C@H]2C[C@@H]2c2ccccc2F)c1C#N	1875344516	GNOXIGVTVSKMCB-NEPJUHHUSA-N	313.336	1.986	50	50	DDGA	
NNC(=O)c1cc(Br)c(O)c(Br)c1	2564287	GXDMLROKVHNPFT-UHFFFAOYSA-N	309.945	1.521	50	50	DDGA	in-vitro
O=C(Nc1cc(F)ccc1F)c1ccc(Cl)c(B(O)O)c1	169744265	OPNXXIVOUWDWMG-UHFFFAOYSA-N	311.480	1.550	50	50	DDGA	
O=C(CCOc1ccccc1)NNC(=O)COc1ccccc1	1808096	YFBPFUXIKUTFSE-UHFFFAOYSA-N	314.341	1.682	50	50	DDGA	
Cc1cccc(O[C@H](C)C(=O)NNC(=O)CCCC(=O)O)c1	6860530	IWJQOIJDELIODI-LLVKDONJSA-N	308.334	1.165	50	50	DDGA	
COc1ccc(/C=N/NC(=O)CCc2c(C)n[nH]c2C)cc1O	55752	YIPQMNDMZGOTMU-RQZCQDPDSA-N	316.361	1.824	50	50	DDGA	
CN(C)c1cccc(C(=O)NNC(=O)c2ccc(O)cc2O)c1	826715432	PTLNAHRCJQYHJQ-UHFFFAOYSA-N	315.329	1.239	50	50	DDGA	
NNC(=O)C1CCN(C(=O)c2cc(F)c(Cl)cc2F)CC1	255134	LGLZGYISGJCFNV-UHFFFAOYSA-N	317.723	1.460	50	50	DDGA	
C[C@H]1C[C@H](C(F)(F)C(F)(F)F)n2nc(C(=O)NN)cc2N1	2731860	COJYCVJWCYNKKF-UJURSFKZSA-N	313.230	1.429	50	50	DDGA	
C[C@H](c1ccc(B(O)O)cc1)N(C(=O)OC(C)(C)C)C1CC1	230544828	ATPOSDMGDPGCPN-LLVKDONJSA-N	305.183	1.827	50	50	DDGA	
OB(O)c1cccc(Br)c1OCc1ccccc1F	169877217	XTBIXNSHJQLMFR-UHFFFAOYSA-N	324.942	1.847	50	50	DDGA	
N#CC1=C[C@H]2[C@@H]3C=C[C@@H]3[C@H]1n1c(=O)n(-c3ccccc3)c(=O)n12	257346500	MCWUOCOGSGOHEN-QPSCCSFWSA-N	304.309	1.162	50	50	DDGA	
O=C(N/N=C/c1cccs1)C(=O)N/N=C/c1cccs1	2860085	GIISNKIPACLDIF-FNCQTZNRSA-N	306.372	1.410	50	50	DDGA	
C/C(Cc1cccc2c1OCO2)=N/NC(=O)Nc1nonc1N	4951629	JUJWPUIZKMNRAD-APSNUPSMSA-N	318.293	1.121	50	50	DDGA	
COc1ccc(OCC(=O)NNC(=O)c2cccc(C)c2)cc1	146519	XARYHJALEVLAKH-UHFFFAOYSA-N	314.341	1.844	50	50	DDGA	
CC(C)(C)OC(=O)NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	4304004	NOJCYFMYHGQHAM-UHFFFAOYSA-N	317.323	1.313	50	50	DDGA	
Cc1nn(C)c(C(=O)N/N=C/c2ccc(O)cc2)c1[N+](=O)[O-]	371007	VSLWGGGSGXZWNB-VGOFMYFVSA-N	303.278	1.106	50	50	DDGA	
Cc1nn(C)c(C(=O)NNC(=O)NC2CCCCC2)c1Cl	355675	PDJZHFUCHLOXMQ-UHFFFAOYSA-N	313.789	1.659	50	50	DDGA	
N#CC1=C(N)Oc2cc(N)ccc2[C@]12C(=O)Nc1ccccc12	210637	HJXCZIDWDCTSCC-KRWDZBQOSA-N	304.309	1.593	50	50	DDGA	
Cc1ccc2nc(-c3ccc(B(O)O)cc3)cc(C(=O)O)c2c1	169809863	PQFAZDQDQNJKIH-UHFFFAOYSA-N	307.114	1.588	50	50	DDGA	
CCOc1ccccc1/C=N/NC(=O)C[C@@H]1C(=O)NN=C1C	100609509	MTSKQZFPNKZEAE-RGZVIEDOSA-N	302.334	1.047	50	50	DDGA	
CCOC(=O)[C@@H]1C[C@@H](Br)[C@@H](Br)C1=O	3131036	WYYIBELAIBSHJR-HSUXUTPPSA-N	313.973	1.666	50	50	DDGA	
Cc1ccsc1C(=O)NNC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	239338689	KYUFSQOANSYQJK-XWLWVQCSSA-N	320.370	1.340	50	50	DDGA	
C[C@@H](Br)C(=O)N[C@H](Cc1ccccc1)C(=O)O	1690198	DMSBFCNMHVOUMI-PSASIEDQSA-N	300.152	1.582	50	50	DDGA	
OB(O)c1ccc(OC(F)(F)F)c(OCc2cccnc2)c1	169955415	FHOXZCDWRIFWPA-UHFFFAOYSA-N	313.040	1.239	50	50	DDGA	
CCCCS(=O)(=O)N1CC[C@@H](CNC(=O)[C@H](C)Cl)C1	1875376352	UDGPUJDGXPJGLP-QWRGUYRKSA-N	310.847	1.182	50	50	DDGA	
O=C(Cc1ccc(Cl)cc1)NNS(=O)(=O)c1ccccc1	441804	YNIUHLYRTSJYPO-UHFFFAOYSA-N	324.789	1.892	50	50	DDGA	
CC(C)CN(CC(C)C)C(=O)c1ccc(Cl)c(B(O)O)c1	169744116	TUPWBYMYJHJLGP-UHFFFAOYSA-N	311.618	1.774	50	50	DDGA	
Cc1ccc([C@H]2CC(=O)NC(SCC(N)=O)=C2C#N)s1	278850	LLFZGCFBAOVAAN-QMMMGPOBSA-N	307.400	1.614	50	50	DDGA	
C[C@@H]1C[C@H](C(F)(F)C(F)(F)F)n2nc(C(=O)NN)cc2N1	2731861	COJYCVJWCYNKKF-INEUFUBQSA-N	313.230	1.429	50	50	DDGA	
Cc1nn(C)c(NNC(=O)[C@@H]2C[C@H]2c2ccccc2F)c1C#N	1875344517	GNOXIGVTVSKMCB-NWDGAFQWSA-N	313.336	1.986	50	50	DDGA	
CCNC(=S)NNC(=O)COc1cccc(C(F)(F)F)c1	6938872	LJTZDXSMEPMVDZ-UHFFFAOYSA-N	321.324	1.599	50	50	DDGA	
COc1ccc(/C=N/NC(=O)c2cc(O)cc(O)c2)c(OC)c1	13321925	JCFDJVUIXWTPKL-RQZCQDPDSA-N	316.313	1.879	50	50	DDGA	
Cc1ccccc1/C=N/NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1	17056591	CHEMYKOEMRZFGG-DWKHYPNZSA-N	323.418	1.117	50	50	DDGA	
COc1cc(/C=N\NC(=O)c2ccncc2)cc(OC)c1OC	31719328	QXLMRSDBFLKAPR-ZDLGFXPLSA-N	315.329	1.871	50	50	DDGA	
COc1cccc(C(=O)NNC(=O)NC2CCCCC2)c1OC	17055730	RRFDLAKDDYMBSF-UHFFFAOYSA-N	321.377	1.981	50	50	DDGA	
CCOc1cc(/C=N/NC(=O)CC(=O)NCC(C)C)ccc1O	2900182	KIXIFECRWFMTHW-VCHYOVAHSA-N	321.377	1.403	50	50	DDGA	
O[Si](C#CCN1CCCCC1)(c1ccccc1)c1ccccc1	216633872	KLKBMTALVOOMRR-UHFFFAOYSA-N	321.496	1.767	50	50	DDGA	
CC(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1	1756008	PKUBDVAOXLEWBF-GHMZBOCLSA-N	320.172	1.203	50	50	DDGA	in-man
O=C(CCl)Nc1cc(SC[C@H](O)CO)cc([N+](=O)[O-])c1	373962	HPXVJVYNGQMQIK-SECBINFHSA-N	320.754	1.217	50	50	DDGA	
Cc1cc(C)nc(NNC(=O)[C@@H]2COC[C@H]2c2ccccc2)n1	820524010	WOHMTHJENSWMPT-LSDHHAIUSA-N	312.373	1.967	50	50	DDGA	
O=C(O)[C@H](Br)[C@@H](Br)CBr	3074799	ONAAHORAKSRPPP-STHAYSLISA-N	324.794	1.993	50	50	DDGA	
O=C(NCCCC[C@@H]1NC(=O)OC1=O)OCc1ccccc1	59340250	HLLIDIRDRPSCHN-LBPRGKRZSA-N	306.318	1.718	50	50	DDGA	in-vitro
Cc1nn(C)cc1C(=O)NNC(=S)Nc1ccc(F)cc1	8828946	YACGOCYUAULFAL-UHFFFAOYSA-N	307.354	1.499	50	50	DDGA	
N#CC1=C[C@H]2[C@@H]3C=C[C@H]3[C@H]1n1c(=O)n(-c3ccccc3)c(=O)n12	230115615	MCWUOCOGSGOHEN-KBXIAJHMSA-N	304.309	1.162	50	50	DDGA	
C=CCNC(=S)NNC(=O)COc1ccc(C(C)C)cc1	6390315	IZOGAKBYIZODMH-UHFFFAOYSA-N	307.419	1.870	50	50	DDGA	
CC(=O)NCCNC(=O)c1ccc(-c2noc(CCl)n2)cc1	34924950	IQQAHVFRECYKDL-UHFFFAOYSA-N	322.752	1.341	50	50	DDGA	
Cc1nn(C)c(NNC(=O)CCSc2ccccn2)c1C#N	1875345219	WDJZVQYIVDZKFP-UHFFFAOYSA-N	316.390	1.621	50	50	DDGA	
CCNC(=S)NNC(=O)COc1ccc(F)cc1Cl	6401277	FPOYXNTWXYVLRJ-UHFFFAOYSA-N	305.762	1.373	50	50	DDGA	
COc1ccc(C(=O)NNS(=O)(=O)c2ccccc2)cc1	299207	BZIJFKXDXVTXDW-UHFFFAOYSA-N	306.343	1.319	50	50	DDGA	
CCN1C(=O)[C@]2(C(C#N)=C(N)Oc3[nH]nc(C)c32)c2ccccc21	5817605	PXXWQLFPZKBXCW-KRWDZBQOSA-N	321.340	1.457	50	50	DDGA	
O=C1NC[C@H](c2ccccc2)[C@@H]1C(=O)N/N=C\c1cccc(O)c1	32614393	JGBDMEVCJNIRPI-JFUPFHIVSA-N	323.352	1.372	50	50	DDGA	
O=C(NN[C@@H]1CC(=O)N(c2ccccc2)C1=O)c1ccccc1	95521282	LRJKVXNMHKKQBK-CQSZACIVSA-N	309.325	1.253	50	50	DDGA	
COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1cc(C)on1	372609	RQACYCRMVMBNPN-LZYBPNLTSA-N	319.317	1.773	50	50	DDGA	
COc1ccc(CC(=O)NNC(=O)c2cccs2)cc1OC	320250	XARYVNWKSUQRNZ-UHFFFAOYSA-N	320.370	1.769	50	50	DDGA	
C/C(CC(=O)NC1CCCCC1)=N\NC(=O)c1cnccn1	100530218	SHVWJEJISJUQGF-YBFXNURJSA-N	303.366	1.421	50	50	DDGA	
C=CCNC(=S)NNC(=O)[C@@H](C)Oc1ccccc1Cl	17052623	HGPZANWABQTRNN-SECBINFHSA-N	313.810	1.789	50	50	DDGA	
CC[C@@H]1c2ccccc2CN1C(=O)c1ccc(B(O)O)c(C=O)c1	2325873702	QKXNQGIERSVCFE-QGZVFWFLSA-N	323.157	1.286	50	50	DDGA	
O=C(NNC(=O)c1ccc2c(c1)OCO2)NC1CCCCC1	433191	UDKMXNMQBLVJFD-UHFFFAOYSA-N	305.334	1.692	50	50	DDGA	
N#CC1=C(N)Oc2c(oc(CO)cc2=O)[C@@H]1c1ccc(F)cc1	2327749	SQARLUGBBKAQBG-CYBMUJFWSA-N	314.272	1.489	50	50	DDGA	
COC(=O)c1c(NC(=O)CCCl)sc(C(N)=O)c1C	17031148	ZLPNACJEVUXUCT-UHFFFAOYSA-N	304.755	1.509	50	50	DDGA	
CCOc1ccc([C@H]2C(C#N)=C(N)Oc3nc[nH]c(=O)c32)cc1	18024167	XGZKRRSUKDFUND-LBPRGKRZSA-N	310.313	1.387	50	50	DDGA	
O=C1O[C@@H]2[C@@H](I)[C@@H]3C=C[C@H]4C[C@H]1[C@H]2[C@H]43	230118889	VRDRMNZLCOLUNO-WHZWFTHESA-N	302.111	1.784	50	50	DDGA	
COC(=O)C1=C(C(=O)OC)[C@H]2C=C[C@H]1[C@@H]1[C@H](Cl)[C@@H](Cl)[C@H]21	252428251	VVNNZLSINMNERG-UJSGZMHRSA-N	317.168	1.906	50	50	DDGA	
Cc1ccc([C@@H]2CC(=O)NC(SCC(N)=O)=C2C#N)s1	278853	LLFZGCFBAOVAAN-MRVPVSSYSA-N	307.400	1.614	50	50	DDGA	
COc1ccccc1/C=N/NC(=O)C(=O)Nc1ccc(F)cc1	2901498	KANBNKFOTFMNJP-VCHYOVAHSA-N	315.304	1.923	50	50	DDGA	
O=C(CCl)N[C@H](Cc1nn[nH]n1)c1ccc(F)cc1F	1875389863	APMHBXRSIQNJGC-SECBINFHSA-N	301.684	1.117	50	50	DDGA	
CC(=O)Oc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1	2271421	NTIPTWGONIRYNT-UHFFFAOYSA-N	312.354	1.830	50	50	DDGA	
O=C(COc1ccccc1Cl)NNC(=O)c1ccccn1	3246981	UIPXPEPKAOWAAH-UHFFFAOYSA-N	305.721	1.575	50	50	DDGA	
CCOc1ccc(/C=N/NC(=O)C[C@@H]2C(=O)NN=C2C)cc1	100622513	LGWAXEXTSZSCAB-WFSQQTBHSA-N	302.334	1.047	50	50	DDGA	
CCO[Si](CCCN1C(=O)C=CC1=O)(OCC)OCC	195751699	YPKNIURCMPHHJJ-UHFFFAOYSA-N	301.415	1.350	50	50	DDGA	
COc1ccc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)cc1	4321853	BHFIDLCUDSSBIR-XYOKQWHBSA-N	309.329	1.402	50	50	DDGA	
C/C(Cn1nnc2ccccc21)=N\NC(=O)c1ccccc1O	4756680	PGHTUSPHBVHQOK-GZTJUZNOSA-N	309.329	1.943	50	50	DDGA	
CCOC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@H](Cl)C1=O	25757335	KHPFYGIVDSYGID-NSHDSACASA-N	311.681	1.468	50	50	DDGA	
Cn1cccc1-c1cc(C(=O)N/N=C/c2ccc(O)cc2)[nH]n1	5318928	SWYNKJBFDHMTEK-LICLKQGHSA-N	309.329	1.885	50	50	DDGA	
COc1ccc(C(=O)NNC(=O)c2ccccc2[N+](=O)[O-])cc1	299147	HOSKBIPRKNXCNS-UHFFFAOYSA-N	315.285	1.678	50	50	DDGA	
O=C(N/N=C/c1ccc(O)cc1O)c1n[nH]c2c1CCCC2	9176919	VTYZTFGUFIAJLA-LZYBPNLTSA-N	300.318	1.464	50	50	DDGA	
CC(=O)c1ccc(NC(=O)NNC(=O)Cc2cccn2C)cc1	5060616	DQWKFSRWQYIFHH-UHFFFAOYSA-N	314.345	1.623	50	50	DDGA	
CCCOc1ccc(CCC(=O)NNC(=O)CCC(=O)O)cc1	2860778	VCFABCZPXXPGIY-UHFFFAOYSA-N	322.361	1.420	50	50	DDGA	
COc1ccccc1NC(=S)NNC(=O)c1cc(C)nn1C	8828947	BYWDKAUWVAWRLB-UHFFFAOYSA-N	319.390	1.369	50	50	DDGA	
N#C[C@@H]1[C@@H]2[C@H](I)[C@@H]3[C@H]4O[C@H]5C[C@H]3[C@H]1[C@@H]5[C@H]42	257358224	SHIHZVIVSYWWDD-HSSFPRHNSA-N	313.138	1.839	50	50	DDGA	
O=C(N=c1[nH][nH]c2ncc(Br)cc12)[C@H](F)Cl	2325901771	XFTLBMOKHLZEOY-YFKPBYRVSA-N	307.510	1.615	50	50	DDGA	
COC(=O)c1ccc(/C=C(\C#N)C(=O)NC[C@H]2CCCO2)cc1	247438	TUQPABFVXMUSCJ-AAWPKVBNSA-N	314.341	1.675	50	50	DDGA	
CN1C(=O)C[C@H](NC(=O)CCl)[C@H]1c1ccc(Cl)cc1	1875374986	MYFXORDGQLKKIJ-GXFFZTMASA-N	301.173	1.967	50	50	DDGA	
O=S(=O)(c1ccccc1CBr)N1CCOCC1	12370846	VRRKTYLWVKMVJU-UHFFFAOYSA-N	320.208	1.602	50	50	DDGA	
O=C(CNC(=O)NCc1ccco1)N/N=C/c1ccc(F)cc1	2141337	HDJLEIUHFYYQKR-UFWORHAWSA-N	318.308	1.368	50	50	DDGA	
O=C1OC(=O)[C@@H]2C[C@H]([C@@H]3CC[C@@H]4C(=O)OC(=O)[C@@H]4C3)CC[C@H]12	498047825	SNHKMHUMILUWSJ-PQTSNVLCSA-N	306.314	1.218	50	50	DDGA	in-vitro
Cc1ccsc1/C=C(\C#N)C(=O)N[C@H]1CCS(=O)(=O)C1	13122012	UNZBYGWMVOGOFA-RUYJGKKWSA-N	310.400	1.267	50	50	DDGA	
CCOC(=O)CNC1=C(C#N)C(=O)C[C@@H](c2ccc(C)o2)C1	100783085	XRTHWGIXPYFCFH-NSHDSACASA-N	302.330	1.965	50	50	DDGA	
Cc1nnsc1C(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O	5792578	AOWXDZAPWINKAF-LFYBBSHMSA-N	307.291	1.224	50	50	DDGA	
O=C(NNC(=O)c1cccc(Cl)c1)C(=O)N1CCCCC1	5042272	IJGFAAZQXGISLG-UHFFFAOYSA-N	309.753	1.114	50	50	DDGA	
O=S(=O)(N1CCC[C@H](c2cc[nH]n2)C1)C1(CCl)CC1	1775990284	WRCGZYMHBYGEMT-JTQLQIEISA-N	303.815	1.690	50	50	DDGA	
COc1ccc(CC(=O)NNC(=O)c2ccco2)cc1OC	260062	KOBCQXCSRDZGIH-UHFFFAOYSA-N	304.302	1.301	50	50	DDGA	
O=C(NC[C@H]1CCCO1)c1cc2ncc(CCCl)cn2n1	2736151	CEXWZAKTIBZFLY-LLVKDONJSA-N	308.769	1.419	50	50	DDGA	
Cc1cc([N+](=O)[O-])cc2c1NC(=O)/C2=N\NC(=O)c1ccccc1	15018500	HVIFADLFOTTZOC-UHFFFAOYSA-N	324.296	1.989	50	50	DDGA	
C=C(C)CNC(=S)NNC(=O)c1ccc(OC)c(OC)c1	3071118	GHOJHMGJMPNSAA-UHFFFAOYSA-N	309.391	1.389	50	50	DDGA	
COc1cc(/C=N/NC(=O)CCC2(O)CCCC2)ccc1O	22017372	KMJNTVYEVZXFSD-GZTJUZNOSA-N	306.362	1.936	50	50	DDGA	
COc1ccc(NNC(=O)c2cn(-c3ccccc3)nn2)nc1	159304854	HXYRELHVCYTULM-UHFFFAOYSA-N	310.317	1.428	50	50	DDGA	
O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccc(O)cc1	250780	PRXJGCMJCBEESW-OVCLIPMQSA-N	301.258	1.770	50	50	DDGA	
O=C(Nc1ccccc1Cl)c1ccc(B(O)O)c(Cl)c1	169744332	NNMAPDYUDUHYKB-UHFFFAOYSA-N	309.945	1.926	50	50	DDGA	
O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1ccncc1	4354481	PLGAYLNFGKMKDI-DJKKODMXSA-N	300.293	1.101	50	50	DDGA	
O=C(CCl)Nc1cccc(C(=O)N2CCC[C@H](CO)C2)c1	1875375056	PFMGCXSKJDTAML-NSHDSACASA-N	310.781	1.708	50	50	DDGA	
COCC(=O)NNC(=S)Nc1cccc(Cl)c1Cl	6490497	UIVRRQCWNOPLGQ-UHFFFAOYSA-N	308.190	1.957	50	50	DDGA	
CCn1ccnc1[P@](=O)(c1ccccc1)N1CCOCC1	36981	ZWLXSVARMYRVCO-OAQYLSRUSA-N	305.318	1.464	50	50	DDGA	
CCNC(=S)NNC(=O)[C@@H](C)Oc1ccccc1Cl	6655157	DHBMKUFKGVLRQZ-MRVPVSSYSA-N	301.799	1.623	50	50	DDGA	
COc1ccc(NC(=O)C(=O)N/N=C/c2ccc(O)cc2)cc1	4335707	BUWZNHCIQUBJIQ-LICLKQGHSA-N	313.313	1.490	50	50	DDGA	
C=CCNC(=S)NNC(=O)[C@H](C)Oc1cccc(OC)c1	2851296	UTGBPHWVTAZJSL-JTQLQIEISA-N	309.391	1.144	50	50	DDGA	
C[C@@]1(C(=O)Nc2cnc3c(c2)CNCC3)C[C@@H]1Br	1616039686	SYYZRGUSBLZIRN-WCQYABFASA-N	310.195	1.839	50	50	DDGA	
CC(C)(C)c1ccc(S(=O)(=O)NNC(=O)C2CCC2)cn1	1615553621	XKVPPIWVZNDFLJ-UHFFFAOYSA-N	311.407	1.489	50	50	DDGA	
N#CC1(C#N)CC(C=O)=C(N)[C@]1(C#N)CC(=O)[C@@H]1C[C@H]2C=C[C@H]1C2	1848443946	OOMYPMPEVXJGRR-PZOITXESSA-N	320.352	1.517	50	50	DDGA	
Cc1ccc(NC(=O)c2ccc(F)c(B(O)O)c2)c(Cl)c1	169744366	KZYUOGGOBGIKJN-UHFFFAOYSA-N	307.517	1.720	50	50	DDGA	
Cc1ccc([C@H]2CS(=O)(=O)CCN2C(=O)[C@H](C)Cl)o1	1875377540	GRCHWCIGPZNCER-VHSXEESVSA-N	305.783	1.513	50	50	DDGA	
Cc1ccc(F)c(NC(=O)c2ccc(Cl)c(B(O)O)c2)c1	169744573	XLACLEABARDMPI-UHFFFAOYSA-N	307.517	1.720	50	50	DDGA	
COC(=O)[C@H](Br)C[C@@H](Br)C(=O)OC	3123656	ZBBXTTCCOXKVJB-RFZPGFLSSA-N	317.961	1.250	50	50	DDGA	
C=C(C)Cn1c(SCC(=O)NN)nc2ccccc2c1=O	259885	WYRLJPLPIDXIAT-UHFFFAOYSA-N	304.375	1.055	50	50	DDGA	
C[C@H]1CN(c2ccc(CNC(=O)CCl)cc2)S(=O)(=O)C1	1875366358	CXCPGZPUKHMDIB-JTQLQIEISA-N	316.810	1.328	50	50	DDGA	
O=C(N/N=C/c1cccc([N+](=O)[O-])c1)C(=O)N1CCCCCC1	2914568	NNWNKVYDBMMJBS-LFIBNONCSA-N	318.333	1.448	50	50	DDGA	
C[C@@H](COc1cccc(F)c1)NCc1ccccc1B(O)O	585018689	OVHIJGKBCDBFKP-LBPRGKRZSA-N	303.142	1.063	50	50	DDGA	
CC(=O)N[C@]1(c2nc(C)cs2)CCN(C(=O)[C@@H](C)Cl)C1	1875379988	BLFLHDXPEDOURP-NOZJJQNGSA-N	315.826	1.643	50	50	DDGA	
O=C(N[C@H]1C[C@@H](O)C1)[C@]1(c2ccccc2)C[C@H]1Br	1137441738	MBOKTWGRHDEWBT-CZXHOFHRSA-N	310.191	1.731	50	50	DDGA	
O=C(CCl)N[C@@H]1Cc2ccccc2N(C(=O)C(F)(F)F)C1	1875369702	BXLUMSLAEPJZRR-SECBINFHSA-N	320.698	1.862	50	50	DDGA	
C=CCNC(=S)NNC(=O)[C@H](C)Oc1ccc(C)c(C)c1	6788745	WAADFWWHVANJTE-LBPRGKRZSA-N	307.419	1.752	50	50	DDGA	
Cc1ccc([C@H]2CS(=O)(=O)CCN2C(=O)[C@@H](C)Cl)o1	1875377538	GRCHWCIGPZNCER-NXEZZACHSA-N	305.783	1.513	50	50	DDGA	
CCCn1c(=O)c(C(=O)NNC(=O)CC)c(O)c2ccccc21	100515043	QUNDKECZTKKGKZ-UHFFFAOYSA-N	317.345	1.288	50	50	DDGA	
COC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1c(C)nn(C)c1C	372388	CEKLPOBZTRVJRC-ZDUSSCGKSA-N	302.334	1.292	50	50	DDGA	
O=C(O)[C@H]1C[C@@H]2C[C@H](NS(=O)(=O)C3(CCl)CC3)[C@@H]2C1	1776003261	YRAYFLZXKJCXPE-RGOKHQFPSA-N	307.799	1.177	50	50	DDGA	
CCCCC(=O)NC(=S)NNC(=O)c1ccc(OC)cc1	2871406	JGPOMADTJWAHLY-UHFFFAOYSA-N	309.391	1.521	50	50	DDGA	
C[C@@H]1C2=C(C[C@@H](Br)[C@@H]1Br)C(=O)OC2=O	104300800	SOYRDWWKUXAFLO-HGWBJXFBSA-N	323.968	1.933	50	50	DDGA	
O=C(NNC(=O)c1coc(C2CCCC2)n1)c1ccccn1	769676102	OJVHIEOOINHUGD-UHFFFAOYSA-N	300.318	1.802	50	50	DDGA	
N#C/C(=C\c1ccc(F)cc1)C(=O)N[C@@H]1CCS(=O)(=O)C1	1191814	JTWJVCFOPLYHQM-SVTZGKHISA-N	308.334	1.036	50	50	DDGA	
O=C(NCCc1ccccc1)C(=O)N/N=C/c1ccccc1F	2900082	PBWDKFBXTLLAMR-UDWIEESQSA-N	313.332	1.635	50	50	DDGA	
Cn1c(=O)c(C(=O)N/N=C/c2ccccn2)c(O)c2ccccc21	100732265	PWNIHRZNFZRNIO-VXLYETTFSA-N	322.324	1.403	50	50	DDGA	
C[C@H](Cl)C(=O)NC1CCN(c2ncnc3[nH]cnc23)CC1	1875363448	AMNUNVLZGXSSAR-QMMMGPOBSA-N	308.773	1.065	50	50	DDGA	
COc1ccc(CC(=O)NNC(=O)c2cccc(OC)c2)cc1	298990	PWOQNYYYKBAUMV-UHFFFAOYSA-N	314.341	1.708	50	50	DDGA	
C=CCNC(=S)NNC(=O)Cc1ccc(OC)c(Cl)c1	2877887	WTNPEGBRYWYSJJ-UHFFFAOYSA-N	313.810	1.572	50	50	DDGA	
CSc1nc(N)c2c(n1)OC(N)=C(C#N)[C@H]2c1ccccc1	1430905	XJWODGGNZNGJLP-SNVBAGLBSA-N	311.370	1.999	50	50	DDGA	
CC(C)n1cc([C@]2(O)CCCN(C(=O)[C@H](C)Cl)C2)nn1	1875380245	JLRVNRGXBMJOKB-GWCFXTLKSA-N	300.790	1.296	50	50	DDGA	
Cc1ccc(S(=O)(=O)NNC(=O)c2ccccc2N)cc1	94269	LXBREJGOFWGTLV-UHFFFAOYSA-N	305.359	1.201	50	50	DDGA	
O=C(CSc1ccccn1)N/N=C/c1ccc(O)cc1O	195844	KJDCXBKYDSBFGK-LZYBPNLTSA-N	303.343	1.735	50	50	DDGA	
O=C(N/N=C/c1ccc(O)cc1O)C(=O)Nc1ccc(F)cc1	4229762	OOVFSBMDFHKVGT-CAOOACKPSA-N	317.276	1.326	50	50	DDGA	
C[C@H](Cl)C(=O)N1C[C@@H](C#N)[C@@]2(C1)C(=O)Nc1ccccc12	1875377805	NYFOGYNRURZMCC-FEUHOPSXSA-N	303.749	1.486	50	50	DDGA	
O=C(NCc1ccccn1)C(=O)N/N=C/c1ccccc1Cl	13281345	TZKWXSIUMREVFZ-DJKKODMXSA-N	316.748	1.502	50	50	DDGA	
COc1ccc(/C=N/NC(=O)c2cc(C)n[nH]2)c(OC)c1OC	5313766	JLTCTAAUJDYHNW-LZYBPNLTSA-N	318.333	1.508	50	50	DDGA	
N#CC1=C(SCC(N)=O)NC(=O)C[C@@H]1c1ccc(Cl)cc1	278721	LLMRTFLVCFKMGV-SNVBAGLBSA-N	321.789	1.897	50	50	DDGA	
CCOc1cccc(/C=N\NC(=O)Cc2cccn2C)c1O	22135358	GJFRFTRQHJPPKB-BOPFTXTBSA-N	301.346	1.822	50	50	DDGA	
O=C(Nc1ccccc1Br)c1ccc(B(O)O)cc1	169745593	COKKVGHDIYNFCQ-UHFFFAOYSA-N	319.951	1.381	50	50	DDGA	in-vitro
CN1C(=O)/C(=N\NC(=O)NCc2ccccc2)c2ccccc21	5668795	LHAYLAMMHJFFAR-CYVLTUHYSA-N	308.341	1.867	50	50	DDGA	
CC(=O)N[C@@]1(c2nc(C)cs2)CCN(C(=O)[C@@H](C)Cl)C1	1875379989	BLFLHDXPEDOURP-RNCFNFMXSA-N	315.826	1.643	50	50	DDGA	
CCCCCC(=O)NNC(=O)C(=O)Nc1ccc(C)c(C)c1	120731046	FTLRKHMRUKTJHG-UHFFFAOYSA-N	305.378	1.970	50	50	DDGA	
CS(=O)(=O)N1CCN(C(=O)CCl)C[C@@H]1c1ccccc1	1875386983	IGYKULZPTHKSHF-GFCCVEGCSA-N	316.810	1.070	50	50	DDGA	
COc1cc(C=NNC(=O)c2cccnc2)cc(OC)c1OC	12338975	IATCZYSHMSZKIO-UHFFFAOYSA-N	315.329	1.871	50	50	DDGA	
NS(=O)(=O)C1CN(C(=O)CCCC[C@H]2CCSS2)C1	910515847	IEUSOOUOACBCNE-VIFPVBQESA-N	324.493	1.200	50	50	DDGA	
O=C(C1CCC(Cl)CC1)N1CCC[C@H](N2CCNC2=O)C1	952880196	CARXZSWQUZPLTI-BPCQOVAHSA-N	313.829	1.800	50	50	DDGA	
O=C(O)/C=C\C(=O)NNC(=O)c1ccc(-c2ccccc2)cc1	100317013	KNVVYDAVGULGKB-KHPPLWFESA-N	310.309	1.755	50	50	DDGA	
COc1ccc(NC(=O)C(=O)N/N=C/c2ccccc2O)cc1	2566447	RIMLBFFBNNOGSG-LICLKQGHSA-N	313.313	1.490	50	50	DDGA	
COC(=O)C1=C(C(=O)OC)[C@H]2C=C[C@H]1[C@@H]1[C@H](Cl)[C@H](Cl)[C@H]21	252428250	VVNNZLSINMNERG-KHGRSUSJSA-N	317.168	1.906	50	50	DDGA	
C[C@H](Cl)C(=O)N[C@H]1CCCC[C@H]1n1cc(C(C)(C)O)nn1	1875380105	FPIICONWIPMRLW-GARJFASQSA-N	314.817	1.733	50	50	DDGA	
O=C(NNC(=O)C1[C@H]2CCCC[C@H]12)c1ccc([N+](=O)[O-])cc1	301264	MRWJEKDKFANIHG-RYUDHWBXSA-N	303.318	1.792	50	50	DDGA	
O=C(NC[C@@H]1CCCO1)C(=O)N/N=C/c1cccc(Cl)c1	2913900	NNZRASQSXAWOFR-OPFCKLNOSA-N	309.753	1.085	50	50	DDGA	
CC(C)(CC(=O)O)CC(=O)NNC(=O)c1ccc2c(c1)OCO2	6563577	RTLZMOIVXRYIBG-UHFFFAOYSA-N	322.317	1.067	50	50	DDGA	
CCOc1ccc(/C(=N/NC(=O)c2ccncc2)C(=O)O)cc1	5593015	GCBSZXDFFPAXCD-JXAWBTAJSA-N	313.313	1.699	50	50	DDGA	
CCOc1ccc(/C=N/NC(=O)CN2CCSCC2)cc1	4990937	OCRDUIJYEBHFNP-LFIBNONCSA-N	307.419	1.584	50	50	DDGA	
Cc1oc(-c2cccs2)nc1CC(=O)NNc1nnc[nH]1	253418706	DTRKTTAPAOHUMB-UHFFFAOYSA-N	304.335	1.515	50	50	DDGA	
COC[C@@H](CCl)OC(=O)Cn1c(=O)sc2ccccc21	5511790	ULYPSPBSTHETSK-SECBINFHSA-N	315.778	1.860	50	50	DDGA	
CN(CCc1ncc(Br)cn1)C(=O)[C@H](F)Cl	2325897945	NMFZDAWZVMPIPG-QMMMGPOBSA-N	310.554	1.774	50	50	DDGA	
O=C(COc1ccc(Cl)cc1)NNC(=O)c1ccccn1	296421	OAKYLJGMTYLVQK-UHFFFAOYSA-N	305.721	1.575	50	50	DDGA	
CCS(=O)(=O)[C@H](NC(=O)c1ccccc1)C(Cl)Cl	374280	BVJZZXLQWWCJAZ-NSHDSACASA-N	310.202	1.981	50	50	DDGA	
CCOC(=O)N/N=C1\C(=O)Nc2cccc(Br)c21	17032402	DYBNPECNNJFWNJ-UHFFFAOYSA-N	312.123	1.851	50	50	DDGA	
O=C(Nc1cc(B(O)O)cc([N+](=O)[O-])c1)OCc1ccccc1	169745289	DNBCLFIDIDSVDL-UHFFFAOYSA-N	316.078	1.023	50	50	DDGA	in-vitro
Cc1ccc(NC(=O)c2ccc(B(O)O)c(Cl)c2)cc1C	169744369	CYNQNIMLAHKITO-UHFFFAOYSA-N	303.554	1.889	50	50	DDGA	
O=C(NNC(=O)c1ccc([N+](=O)[O-])o1)c1ccc([N+](=O)[O-])cc1	2744379	GFOLKHIWIPKLMJ-UHFFFAOYSA-N	320.217	1.171	50	50	DDGA	
CC1=NNC(=O)[C@@H]1CC(=O)N/N=C/c1c(F)cccc1Cl	100151443	OYAJUCGONVIJMK-NGZXACEBSA-N	310.716	1.441	50	50	DDGA	
NNC(=O)COc1ccc(Br)cc1Br	63737	ZLCWJMAWCQNODX-UHFFFAOYSA-N	323.972	1.580	50	50	DDGA	in-vitro
CN1CCC(=NNC(=O)C(=O)NCc2ccc(Cl)cc2)CC1	55433624	KOLAHBBOOPYOGB-UHFFFAOYSA-N	322.796	1.154	50	50	DDGA	
CCNC(=S)NNC(=O)[C@@H](C)Oc1cc(C)ccc1Cl	6843288	RHDPNTQOWDZCLA-SECBINFHSA-N	315.826	1.931	50	50	DDGA	
O=C(CSc1ncccn1)N/N=C/c1ccc2c(c1)OCO2	63257	RFLVCRBRBGSLSG-REZTVBANSA-N	316.342	1.448	50	50	DDGA	
CN(C)NC(=O)NC(=O)c1c(Cl)cc(Cl)nc1Cl	53480	OEGDBKAYALMYET-UHFFFAOYSA-N	311.556	1.958	50	50	DDGA	
CS(=O)(=O)N1CCN(C(=O)CCl)C[C@H]1c1ccccc1	1875386984	IGYKULZPTHKSHF-LBPRGKRZSA-N	316.810	1.070	50	50	DDGA	
C[C@H](Cl)C(=O)N[C@@H]1CC(=O)N([C@@H]2C[C@H]2c2ccccc2)C1	1875363938	DSKXQGKSFMTZNU-AHLTXXRQSA-N	306.793	1.887	50	50	DDGA	
C[C@@H](Cl)C(=O)NC[C@H]1CC(=O)N(CCOC2CCCC2)C1	1875377593	IBFIVKXYGYQBER-VXGBXAGGSA-N	316.829	1.538	50	50	DDGA	
COc1ccccc1C(=O)NNS(=O)(=O)c1ccc(C)cc1	284116	HOJGADYFIOVUIF-UHFFFAOYSA-N	320.370	1.627	50	50	DDGA	
Cc1cccc(NC(=O)C(=O)N/N=C/c2ccc(O)cc2O)c1	4261038	LYKSBLHZEBCYJG-RQZCQDPDSA-N	313.313	1.495	50	50	DDGA	
C[C@H]1CCCN(C(=O)[C@@H](NC(=O)CCl)c2cnn(C)c2)C1	1875378109	VTFWJHROHYNMDA-GWCFXTLKSA-N	312.801	1.075	50	50	DDGA	
Cc1ccc(NC(=O)C(=O)NN=C2CCN(C)CC2)cc1C	55433792	ARWBKLXAUPYTJW-UHFFFAOYSA-N	302.378	1.440	50	50	DDGA	
NNC(=O)Cn1nc(C(F)F)c(Br)c1C1CC1	2537694	XGSOGNBXCDCIRW-UHFFFAOYSA-N	309.114	1.451	50	50	DDGA	
COc1cc(Cl)cc(/C=N/NC(=O)c2cc(C)n[nH]2)c1O	32540526	PHIMOSLJQRDRRK-GIDUJCDVSA-N	308.725	1.850	50	50	DDGA	
CC(C)[C@H]1C[C@@H](CC(=O)NNC(=O)c2cccn2C)CCO1	170593706	ASIWLDREGFWBQD-GXTWGEPZSA-N	307.394	1.627	50	50	DDGA	
CCc1nnc(NC(=O)[C@H](C)[C@H](C)NC(=O)[C@@H](C)Cl)s1	1875376388	VHJLUBGXDPAGKS-PRJMDXOYSA-N	318.830	1.807	50	50	DDGA	
O=C(NNC(=O)c1ccc(Br)cc1)c1ccncc1	258354	KVTNSTGDVCAVCV-UHFFFAOYSA-N	320.146	1.919	50	50	DDGA	
CCOc1cccc(/C=N/NC(=O)Cc2cccn2C)c1O	4724634	GJFRFTRQHJPPKB-GZTJUZNOSA-N	301.346	1.822	50	50	DDGA	
CCCCCC(=O)NNC(=O)[C@]1(C)Oc2ccccc2NC1=O	4089385	OPTHUQHGXYYTEM-MRXNPFEDSA-N	319.361	1.504	50	50	DDGA	
C[C@H](Br)C(=O)N[C@H](Cc1ccccc1)C(=O)O	1690197	DMSBFCNMHVOUMI-WCBMZHEXSA-N	300.152	1.582	50	50	DDGA	
C#CCOC(=O)NCCC[Si](OCC)(OCC)OCC	202068450	ZMASSMHNNATIBZ-UHFFFAOYSA-N	303.431	1.784	50	50	DDGA	
C[C@@H](Cl)C(=O)N1CCNC(=O)[C@@H]1Cc1nc2ccccc2o1	1875377552	HAUHPWMSFHLPJB-KOLCDFICSA-N	321.764	1.325	50	50	DDGA	
O=C(NNC(=O)[C@H]1CCCO1)c1ccc(Br)cc1	450252	IVCPVOGSHQWFMI-SNVBAGLBSA-N	313.151	1.389	50	50	DDGA	
CNC(=S)NNC(=O)[C@H](C)Oc1ccc(Cl)c(C)c1	8301250	KMDINBBCOUIPSD-QMMMGPOBSA-N	301.799	1.541	50	50	DDGA	
O=C(CNC(=O)c1ccc(Cl)cc1)N/N=C/c1ccco1	3081069	VTDIWYMLKAUHCQ-CAOOACKPSA-N	305.721	1.813	50	50	DDGA	
NC(=O)N/N=C/c1ccc(OCC(=O)N2CCCCC2)cc1	432157	RFIDVBOGBNEBOO-LICLKQGHSA-N	304.350	1.080	50	50	DDGA	
Cn1nccc1/C=C(/C#N)C(=O)NCc1ccc2c(c1)OCO2	17032079	UIOABISINMCEAR-GHXNOFRVSA-N	310.313	1.372	50	50	DDGA	
CCOC(=O)[C@@H]1[C@@H]2C[C@@H](OC2=O)[C@@H](Br)[C@@H]1Cl	221694811	JKKDXLXBGLGRJZ-SLBCVNJHSA-N	311.559	1.482	50	50	DDGA	
CN1C(=O)/C(=N\NC(=O)c2ccccc2)c2cc([N+](=O)[O-])ccc21	15018331	IIQULVFTVIKJGU-VKAVYKQESA-N	324.296	1.705	50	50	DDGA	
CC(=O)N1CCC(C(=O)OC[C@]2(C)C[C@@H]2Br)CC1	888099484	MPQYFYBLPPSPGA-AAEUAGOBSA-N	318.211	1.962	50	50	DDGA	
C#CCN1C(=O)/C(=N/NC(=O)c2ccc(C)nc2)c2ccccc21	18276983	XBLDEPMRMTZMLE-CAPFRKAQSA-N	318.336	1.504	50	50	DDGA	
CC1(C)OB(c2ccc(C(=O)NN)c3ccccc23)OC1(C)C	170008614	UMLAILBWXUDTFU-UHFFFAOYSA-N	312.178	1.743	50	50	DDGA	
CCOC(C)(OCC)C(=O)NNC(=O)c1cc(Cl)cn1C	276546435	JVCMOVAHEPSDKY-UHFFFAOYSA-N	317.773	1.229	50	50	DDGA	
O=C(CNC(=O)NCc1ccco1)N/N=C/c1cccs1	2141330	AKIVMZZSHNCNMU-LZYBPNLTSA-N	306.347	1.291	50	50	DDGA	
Cc1ccc(NC(=O)c2ccc(Cl)c(B(O)O)c2)cc1C	169744032	PJUUEWCLGDEXAQ-UHFFFAOYSA-N	303.554	1.889	50	50	DDGA	
O=S(=O)(NCCBr)c1cc(F)cc(F)c1	15442763	HLQVRCDWPTUEAD-UHFFFAOYSA-N	300.124	1.638	50	50	DDGA	
COc1cc2c(cc1F)/C(=N/NC(=O)c1cn(C)nn1)CC2	1875267462	NXHORUZYOOULKI-LFIBNONCSA-N	303.297	1.043	50	50	DDGA	
CCCn1c(C)cc(/C=C(\C#N)C(=O)NNC(=O)C2CC2)c1C	221965281	YAFXDGUZVGJLQW-OQLLNIDSSA-N	314.389	1.979	50	50	DDGA	
C[C@H](NC(=O)c1ccc(B(O)O)cc1)C1CCC(F)(F)CC1	585008215	MDTXZAWLBLIXIT-JTQLQIEISA-N	311.137	1.310	50	50	DDGA	
COc1cccc(/C=N/NC(=O)c2ccc(O)cc2O)c1O	253258	XKLPATCMIDZMAC-LZYBPNLTSA-N	302.286	1.576	50	50	DDGA	
CC1=C(C(=O)NNc2c(C#N)c(C)nn2C)Cc2ccccc2O1	1875349984	VURCJEJUQSZCDC-UHFFFAOYSA-N	323.356	1.952	50	50	DDGA	
O=C(NNS(=O)(=O)c1ccccc1)Nc1ccc(F)cc1	3231457	IPPKUZLFMMJUIL-UHFFFAOYSA-N	309.322	1.841	50	50	DDGA	
CC(C)(C)OC(=O)N(Cc1cc(F)cc(B(O)O)c1)C1CC1	230526307	BFRLQBRQRDQNRU-UHFFFAOYSA-N	309.146	1.405	50	50	DDGA	
COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1ccncc1	254447	MLOVIQMAUFDVGH-VCHYOVAHSA-N	315.329	1.871	50	50	DDGA	
C[C@@H](Cl)C(=O)N1CC(S(=O)(=O)c2ccccc2F)C1	1875376247	PWNRQCIOCFKJFW-MRVPVSSYSA-N	305.758	1.438	50	50	DDGA	
Cc1nn(C)c(NNC(=O)[C@H]2C[C@H]2c2ccccc2F)c1C#N	1875344518	GNOXIGVTVSKMCB-RYUDHWBXSA-N	313.336	1.986	50	50	DDGA	
Cc1ccc(CNC(=O)c2cc(B(O)O)ccc2Cl)cc1	169744258	MWAMUFHUFAPSAX-UHFFFAOYSA-N	303.554	1.258	50	50	DDGA	
O=C1Nc2ccccc2/C1=N\NC(=O)c1n[nH]c2c1CCCC2	5687490	QEFYQSUXGCVUPH-UHFFFAOYSA-N	309.329	1.375	50	50	DDGA	
C[C@H]1C[C@@H](C(F)(F)C(F)(F)F)n2nc(C(=O)NN)cc2N1	2731859	COJYCVJWCYNKKF-NJGYIYPDSA-N	313.230	1.429	50	50	DDGA	
OB(O)c1c(Br)ccc(OCc2ccccc2)c1F	169747970	JAERYDUIJCJVFJ-UHFFFAOYSA-N	324.942	1.847	50	50	DDGA	in-vitro
CC(C)(CO)COB(O)c1ccc(F)cc1CBr	169745396	NDFDVTUDQBCLPJ-UHFFFAOYSA-N	318.979	1.443	50	50	DDGA	
N#CC1=C(N)Oc2c(oc(CO)cc2=O)[C@H]1c1ccsc1	2232880	YCWAYPKCHKOSSG-NSHDSACASA-N	302.311	1.412	50	50	DDGA	
Cc1cc(C)c([C@H]2C(C#N)=C(N)Oc3nc(O)[nH]c(=O)c32)c(C)c1	3683274	ZSQIHKKMMCOHTH-GFCCVEGCSA-N	324.340	1.619	50	50	DDGA	
O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1ccccc1O	289390	RFJOFWGYKHXMGT-CXUHLZMHSA-N	315.285	1.830	50	50	DDGA	
O=C(NNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)c1ccc(Cl)cc1	168774	MOCKPTILJDRBET-NEPJUHHUSA-N	322.748	1.768	50	50	DDGA	
C=C(C)C(=O)OCCOC(=O)c1ccc2c(c1)C(=O)OC2=O	95763003	RMCCONIRBZIDTH-UHFFFAOYSA-N	304.254	1.273	50	50	DDGA	in-vitro
Cc1cc(C)c(/C=C/C(=O)NNC(=O)[C@H]2COCCO2)cc1C	170646551	VWZAJAMSFVIFAE-MBVDDHJVSA-N	318.373	1.188	50	50	DDGA	
O=C(N/N=C/c1ccccn1)c1ccc(CN2CCOCC2)cc1	19770616	ROAXYUHYWCFSEF-DEDYPNTBSA-N	324.384	1.678	50	50	DDGA	
C[C@@H](Br)C(=O)Nc1ccc(S(N)(=O)=O)cc1	58862604	XAJGWLORUHBFKM-ZCFIWIBFSA-N	307.169	1.056	50	50	DDGA	
Cc1ccc(NC(=O)c2cc(F)cc(B(O)O)c2)cc1Cl	169744455	OFMWWNYPYYQPRW-UHFFFAOYSA-N	307.517	1.720	50	50	DDGA	
O=C(NNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccncc1	299287	DIVRFURFMKXXPK-UHFFFAOYSA-N	320.692	1.718	50	50	DDGA	
O=C(N/N=C\c1cccs1)C1=NNC(=O)[C@H]2C=CC=C[C@@H]12	23115033	ZCCQOQZIPMGGGJ-NLQHLNQPSA-N	300.343	1.042	50	50	DDGA	
O=C(N/N=C/c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccccc1	4283450	GDMMIUCYSCKRFU-MHWRWJLKSA-N	312.285	1.684	50	50	DDGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2cccs2)cc1	4296306	SIOXZLSQRKFOEY-RQZCQDPDSA-N	317.370	1.637	50	50	DDGA	
COc1cccc(/C=N/NC(=O)c2ccc(O)cc2O)c1OC	353858	SBCSSMKMZLZJBZ-RQZCQDPDSA-N	316.313	1.879	50	50	DDGA	
CN1CCN(CCC(=O)N/N=C/c2ccccc2Cl)CC1	22942867	DVLXGRVPEFYWOA-SFQUDFHCSA-N	308.813	1.428	50	50	DDGA	
CSc1nc(N)c2c(n1)OC(N)=C(C#N)[C@@H]2c1ccccc1	1430906	XJWODGGNZNGJLP-JTQLQIEISA-N	311.370	1.999	50	50	DDGA	
OB(O)c1cccc(COc2ccc(OC(F)(F)F)cc2)c1	169877265	ORLMAWFFRKHIFR-UHFFFAOYSA-N	312.052	1.844	50	50	DDGA	
C[C@]1(N(Cc2ccccc2)C(=O)CCl)CCS(=O)(=O)C1	685944165	UEWZPEZNNMDCDS-AWEZNQCLSA-N	315.822	1.831	50	50	DDGA	
Cn1c(CNS(=O)(=O)CCl)nnc1-c1ccccc1	1614796658	LEFYZHLRDGVTAJ-UHFFFAOYSA-N	300.771	1.098	50	50	DDGA	
O=C1C[C@H]([C@@H]2C[C@@H]3C(=O)OC(=O)[C@@H]3c3ccccc32)C(=O)O1	100311489	JYCTWJFSRDBYJX-HNCHTBHHSA-N	300.266	1.047	50	50	DDGA	in-vitro
O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)[C@@H]1CC12CCC2	225520	GZRPKKZUSPUCLN-NPVNMOQSSA-N	317.301	1.964	50	50	DDGA	
CCCC(O)(CCC)C(=O)N/N=C1\C(=O)Nc2ccccc21	100505971	YHOUJXGGPREPJR-UHFFFAOYSA-N	303.362	1.790	50	50	DDGA	
O=C(N/N=C/c1ccncc1)C(=O)Nc1ccc(Cl)cc1	4230303	IRXUOTYMSKHWKF-RQZCQDPDSA-N	302.721	1.824	50	50	DDGA	
N#CC1(C#N)CC(C=O)=C(N)[C@@]1(C#N)CC(=O)[C@H]1C[C@H]2C=C[C@H]1C2	1848443947	OOMYPMPEVXJGRR-XBPIAWKYSA-N	320.352	1.517	50	50	DDGA	
Cc1ccccc1[C@@H]1C(C#N)=C(N)Oc2c1oc(CO)cc2=O	4476317	UCUBYZRZYOWDNL-CQSZACIVSA-N	310.309	1.659	50	50	DDGA	
O=C(c1ccc(-c2noc(CCl)n2)cc1)N1CCOCC1	34924943	XCZQHIOUZOHRII-UHFFFAOYSA-N	307.737	1.948	50	50	DDGA	
COc1ccccc1NC(=O)C(=O)N/N=C/c1cccc(O)c1	2383758	FMLOIHZRVQDTQS-LICLKQGHSA-N	313.313	1.490	50	50	DDGA	
CCc1cc(C(=O)NNC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cs1	2754880	UTPLGZUNFZZVQU-RYUDHWBXSA-N	322.386	1.739	50	50	DDGA	
O=C(NNC(=O)c1ccncc1)Nc1cccc([N+](=O)[O-])c1	609475	FFCCUMFAUNKMIH-UHFFFAOYSA-N	301.262	1.456	50	50	DDGA	
C=CCNC(=S)NNC(=O)[C@@H](C)Oc1cccc(C)c1C	6789391	UHDFNLWCVNWIRY-GFCCVEGCSA-N	307.419	1.752	50	50	DDGA	
C/C(=N/NC(=O)c1nc2nc(C)cc(C)n2n1)c1ccccc1	13645843	YXWZAHMBLHBCLA-UNOMPAQXSA-N	308.345	1.895	50	50	DDGA	
COc1ccc(C(=O)NNC(=O)Cc2cccs2)cc1OC	282053	IITJKGCKIKVCSM-UHFFFAOYSA-N	320.370	1.769	50	50	DDGA	
O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1cc(O)cc(O)c1	65626	MOAMALZTJSGTTK-VIZOYTHASA-N	317.257	1.476	50	50	DDGA	
C[C@H](NC(=O)C(=O)NN=C1CCN(C)CC1)c1ccccc1	55433557	PUUOHBUMZZUVFF-LBPRGKRZSA-N	302.378	1.062	50	50	DDGA	
COC(=O)C1=C(O)c2ccccc2CCC2=C1C(=O)OC2=O	100695975	XHDQIGPRTHIQGS-UHFFFAOYSA-N	300.266	1.455	50	50	DDGA	
C=CCNC(=S)NNC(=O)[C@H](C)Oc1cccc(C)c1C	6789386	UHDFNLWCVNWIRY-LBPRGKRZSA-N	307.419	1.752	50	50	DDGA	
O=C(CCc1ccccc1)NNC(=S)NCc1ccco1	6829453	ZSADWQGAXLOFRA-UHFFFAOYSA-N	303.387	1.908	50	50	DDGA	
O=C1NCC2(CCN(C(=O)CCl)CC2)Oc2ccccc21	1334084877	ALVSPOJROMKPNI-UHFFFAOYSA-N	308.765	1.409	50	50	DDGA	
O=C(Nc1c(F)cccc1F)c1ccc(Cl)c(B(O)O)c1	169744139	RTIHGZXZIPDWOU-UHFFFAOYSA-N	311.480	1.550	50	50	DDGA	
O=C(Nc1cc(F)ccc1F)c1ccc(B(O)O)c(Cl)c1	169744266	OGOPIRNMQFDBFZ-UHFFFAOYSA-N	311.480	1.550	50	50	DDGA	
CC(C)C[C@H](NC(=O)[C@@H](C)Cl)C(=O)N1CCC(CO)CC1	1875378198	XBRJXXQLCILNFA-YPMHNXCESA-N	318.845	1.376	50	50	DDGA	
O=C(CCl)NCC1(c2ccc3c(c2)OCO3)CCOCC1	1323270899	ZDNJNIZKZRSDMW-UHFFFAOYSA-N	311.765	1.819	50	50	DDGA	
Cc1cc(C(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)n[nH]1	8973430	WAHNGDKQDBHTJS-LHHJGKSTSA-N	323.696	1.749	50	50	DDGA	
O=C(/C=C/c1ccc([N+](=O)[O-])o1)N/N=C/c1ccc([N+](=O)[O-])o1	2166963	IUTJYHSRMXYBAA-NYNQDTEKSA-N	320.217	1.853	50	50	DDGA	
C[C@H]1CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@]21C(=O)Nc2ccccc21	4991866	TZYAIKFAJRMABZ-NIVTXAMTSA-N	321.336	1.854	50	50	DDGA	
COc1ccccc1CC(=O)N1CCC(NC(=O)CCl)CC1	1319923426	JWODEALGUKOTJI-UHFFFAOYSA-N	324.808	1.584	50	50	DDGA	
O=C(O)COc1ccc(/C=N/NC(=O)Cc2ccccc2)cc1	562631	FVSIFOUEZRPTRQ-WOJGMQOQSA-N	312.325	1.843	50	50	DDGA	
Cc1n[nH]c(C)c1CCC(=O)N/N=C1\C(=O)Nc2ccccc21	5730189	CINXIIPLKONGLN-UHFFFAOYSA-N	311.345	1.432	50	50	DDGA	
COc1cccc(NC(=O)C(=O)N/N=C/c2ccc(O)cc2)c1	4292849	KBNKDOCEWIQAMD-LICLKQGHSA-N	313.313	1.490	50	50	DDGA	
CC(C)C[C@H](NC(=O)[C@H](C)Cl)C(=O)N1CCC(CO)CC1	1875378195	XBRJXXQLCILNFA-AAEUAGOBSA-N	318.845	1.376	50	50	DDGA	
COc1cc(C=C(C#N)C#N)cc(OC(C)=O)c1OC(C)=O	163288	QTTQFJUYVZWEBI-UHFFFAOYSA-N	300.270	1.976	50	50	DDGA	
N#CC1=C[C@H]2[C@H]3C=C[C@@H]3[C@H]1n1c(=O)n(-c3ccccc3)c(=O)n12	104284680	MCWUOCOGSGOHEN-AJNGGQMLSA-N	304.309	1.162	50	50	DDGA	
N#C/C(=C\c1ccco1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	287095	YGWZPRNPUZGOKV-CSKARUKUSA-N	317.326	1.473	50	50	DDGA	
N#CC1=C(N)Oc2nc(O)[nH]c(=O)c2[C@H]1c1ccc(Cl)cc1	103154	BQFPJAOKBASIPO-VIFPVBQESA-N	316.704	1.347	50	50	DDGA	
COc1ccc(S(=O)(=O)NNC(=O)c2ccc(F)cc2)cc1	298865	FZBCSAHRJYYCFT-UHFFFAOYSA-N	324.333	1.458	50	50	DDGA	
O=C(Nc1c(F)cccc1F)c1ccc(B(O)O)c(Cl)c1	169744402	UITQPHBAMIATFR-UHFFFAOYSA-N	311.480	1.550	50	50	DDGA	
CC[C@H](C)[C@@H](NC(=O)CN1CCSSCC1)C(=O)OC	952990058	SYDXBIQRXWHMLA-CMPLNLGQSA-N	320.480	1.387	50	50	DDGA	
COc1ccc(C(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)cc1	299030	KZSIKBNBCMBJLY-UHFFFAOYSA-N	315.285	1.678	50	50	DDGA	
C[C@H]1CC2=C(C(=O)O1)[C@]1(C(=O)Nc3ccccc31)C(C#N)=C(N)O2	408284	IDYNBTYFRYALKA-WNWIJWBNSA-N	323.308	1.190	50	50	DDGA	
O=C(COc1cccc2ccccc12)NNC(=O)[C@@H]1CCCO1	441860	YNLGEOOSIKTHMM-HNNXBMFYSA-N	314.341	1.545	50	50	DDGA	
O=C(NNC(=O)[C@@H]1COc2ccccc2O1)C1[C@@H]2CCCC[C@@H]12	230154298	JZQLXFHBAULWTQ-GYSYKLTISA-N	316.357	1.410	50	50	DDGA	
O=C(NNC(=O)c1ccnc(C2CCCC2)n1)c1ccncc1	119566806	VUVJPNJSGALLQI-UHFFFAOYSA-N	311.345	1.604	50	50	DDGA	
COCC(=O)N/N=C(\C)CC(=O)Nc1cc(C)ccc1OC	4387260	COSAZJJWUBUFHQ-GZTJUZNOSA-N	307.350	1.471	50	50	DDGA	
N#CC1=C(SCC(N)=O)NC(=O)C[C@@H]1c1ccccc1Cl	278776	RBRVCIKTERYXCS-SECBINFHSA-N	321.789	1.897	50	50	DDGA	
CCN1C(=O)/C(=N/NC(=O)c2ccc(O)cc2)c2ccccc21	100192336	MIPBEJFRFDNOJI-OBGWFSINSA-N	309.325	1.893	50	50	DDGA	
CC(C)(C)OC(=O)N(CCOc1ccc(B(O)O)cc1)C1CC1	230547415	ULZKZUQOUVRJKC-UHFFFAOYSA-N	321.182	1.145	50	50	DDGA	
O=C(NNC(=O)[C@H]1CC=CC[C@@H]1C(=O)O)c1ccc(Cl)cc1	168770	MOCKPTILJDRBET-RYUDHWBXSA-N	322.748	1.768	50	50	DDGA	
Cn1cc(Cl)c(C(=O)NNC(=S)Nc2ccccc2)n1	373639	AJMIUNRVTLLGAZ-UHFFFAOYSA-N	309.782	1.705	50	50	DDGA	
Cc1ccc(/C=N/NC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)cc1	17056599	KMQDNVQONJPTDU-DWKHYPNZSA-N	323.418	1.117	50	50	DDGA	
C[C@H](O)CN(C)NC(=O)Cc1csc(-c2ccccn2)n1	585087907	AQVTUAGZNYVZEG-JTQLQIEISA-N	306.391	1.091	50	50	DDGA	
Cc1ccc(NC(=O)c2ccc(Cl)c(B(O)O)c2)c(C)c1	169744198	ZNCNJJLBZAOCGE-UHFFFAOYSA-N	303.554	1.889	50	50	DDGA	
Cc1cc2c(c(=O)[nH]1)[C@]1(C(=O)Nc3ccccc31)C(C#N)=C(N)O2	4629779	AZLPIAADKRLNLY-QGZVFWFLSA-N	320.308	1.008	50	50	DDGA	
O=C(N/N=C/c1ccccc1[N+](=O)[O-])C(=O)Nc1ccccc1	2897942	BTSDUACQVYCFJO-MHWRWJLKSA-N	312.285	1.684	50	50	DDGA	
O=C1c2ccccc2S(=O)(=O)N1C/C=C/CBr	4105342	UYUWGEJGMRWBQV-ONEGZZNKSA-N	316.176	1.782	50	50	DDGA	
C[C@@H]1CC2=C(C(=O)O1)[C@]1(C(=O)Nc3ccccc31)C(C#N)=C(N)O2	408285	IDYNBTYFRYALKA-CQLKUDPESA-N	323.308	1.190	50	50	DDGA	
Cc1occc1C(=O)NNC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O	135936451	ZPRHAYJUTINVRW-FSZOTQKASA-N	306.318	1.096	50	50	DDGA	
O=C(CCn1nnc2ccccc21)N/N=C/c1cccc(O)c1	252585	FHUSVXGFJDUOBE-GZTJUZNOSA-N	309.329	1.677	50	50	DDGA	
C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)CCCl)cc1	5900057	ZIDYNWALMOWJPS-UHFFFAOYSA-N	304.755	1.919	50	50	DDGA	
Cc1nn(C)c(NNC(=O)Cc2cnc3ccccc3c2)c1C#N	1875349528	APLRYZUIBFCAJT-UHFFFAOYSA-N	320.356	1.834	50	50	DDGA	
COc1ccc(NC(=S)NNC(=O)c2ccco2)c(OC)c1	610054	HEBPYSVMBGABRS-UHFFFAOYSA-N	321.358	1.928	50	50	DDGA	
CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccco3)[C@H]2C1	4453421	UVUQLTIPZXUOHL-DZGCQCFKSA-N	305.341	1.635	50	50	DDGA	
N#CC1=C[C@H]2[C@H]3C=C[C@H]3[C@H]1n1c(=O)n(-c3ccccc3)c(=O)n12	104284675	MCWUOCOGSGOHEN-XGUBFFRZSA-N	304.309	1.162	50	50	DDGA	
O=C(NNC(=O)c1cccc(F)c1)C(=O)NC1CCCCC1	2869971	QPRIZQQPOWCMOG-UHFFFAOYSA-N	307.325	1.036	50	50	DDGA	
CCNC(=S)NNC(=O)[C@@H](CC)Oc1ccc(C)c(C)c1	6707087	CROIYJDAKIATAO-CYBMUJFWSA-N	309.435	1.976	50	50	DDGA	
CC(C)(C)[Si](C)(C)O[C@H]1CCC[C@@]12OC(=O)[C@H](O)[C@@H]2O	169836738	LKALNZYNNDLHEO-BBGACYKPSA-N	302.443	1.578	50	50	DDGA	
CC(C)Oc1ccccc1[C@@H]1C(C#N)=C(N)Oc2nc[nH]c(=O)c21	3971906	VEYJKSOLYLAMQC-CYBMUJFWSA-N	324.340	1.775	50	50	DDGA	
COc1ccccc1NC(=O)C(=O)N/N=C/c1cccs1	2571809	UTUKCQVCCREFDS-OQLLNIDSSA-N	303.343	1.846	50	50	DDGA	
COC(=O)c1ccc(/C=N/NC(=O)[C@H](O)c2ccccc2)cc1	220052	CFMSGHYNDRCQEZ-CLXYIWAZSA-N	312.325	1.657	50	50	DDGA	
COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/NC(N)=O)o1	440510	PXAAURKVECSMIZ-VIZOYTHASA-N	304.262	1.866	50	50	DDGA	
Cc1noc(C)c1CC(=O)N1CCN(C(=O)[C@H](C)Cl)CC1	1875364557	NYIGXRVMJNDFMI-VIFPVBQESA-N	313.785	1.132	50	50	DDGA	
COc1cccc(C(=O)NNC(=S)NCc2ccco2)c1	297967	ZZDUQCVSUQQVRA-UHFFFAOYSA-N	305.359	1.597	50	50	DDGA	
CN(NC(=O)/C=C/C(=O)O)c1ncc(C(F)(F)F)cc1Cl	2567114	UEGNBVXJPZMWGN-NSCUHMNNSA-N	323.658	1.862	50	50	DDGA	
CCCNC(=S)NNC(=O)Cc1c(F)cccc1Cl	6399712	ZCJNMMBFVPAQOY-UHFFFAOYSA-N	303.790	1.927	50	50	DDGA	
CCNC(=S)NNC(=O)[C@@H](C)Oc1ccc(F)cc1F	6655151	JZKIFFMVIFWPAI-SSDOTTSWSA-N	303.334	1.247	50	50	DDGA	
O=C(OCc1ccccc1)N1C[C@H](O)[C@@H](Br)C1	223667820	VAZVNQCDCZKURA-QWRGUYRKSA-N	300.152	1.763	50	50	DDGA	
C[C@H](Br)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	1690195	DMSBFCNMHVOUMI-WPRPVWTQSA-N	300.152	1.582	50	50	DDGA	
C[C@H]1COCCN1C(=O)C[C@@H](NC(=O)CCl)c1ccccc1	1875383939	HNQAEBHTMPOFBZ-GXTWGEPZSA-N	324.808	1.720	50	50	DDGA	
O=C1C[C@@H]2CCCC[C@H](C1)N2S(=O)(=O)CBr	43199192	IUSWSZSISAZYHB-DTORHVGOSA-N	310.213	1.645	50	50	DDGA	
OB(O)c1cccc(Br)c1OCc1ccc(F)cc1	169877213	FAGFWOJETYFVAS-UHFFFAOYSA-N	324.942	1.847	50	50	DDGA	endogenous,in-man
CCc1[nH]nc2c1[C@@H](c1ccc(C(=O)OC)cc1)C(C#N)=C(N)O2	614467	VFZCZZLQAIOXBO-ZDUSSCGKSA-N	324.340	1.977	50	50	DDGA	
COc1ccc(OCC(=O)NNc2c(C#N)c(C)nn2C)cc1	1875349584	CRRYMEPZALPTBP-UHFFFAOYSA-N	315.333	1.131	50	50	DDGA	
Cc1nn(C)c(NNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)c1C#N	1875344673	IPAWSYXTGJNKTF-QWHCGFSZSA-N	313.336	1.986	50	50	DDGA	
Cc1cc(S(=O)(=O)NCCNC(=O)[C@H](C)Cl)c(C)s1	1875364291	KPOKMDDUCUGCOS-QMMMGPOBSA-N	324.855	1.387	50	50	DDGA	
Cn1cccc1CC(=O)N/N=C/c1ccccc1OCC(=O)O	5888490	TWBLNNOCAYTHFL-LICLKQGHSA-N	315.329	1.181	50	50	DDGA	
CC(C)CNC(=O)C(=O)NNC(=O)c1ccc(C(C)(C)C)cc1	2865043	DBLNPSDTXSPSEN-UHFFFAOYSA-N	319.405	1.517	50	50	DDGA	
C=CCNC(=S)NNC(=O)c1ccccc1Br	3071131	DZYGBYNDJUYWQA-UHFFFAOYSA-N	314.208	1.744	50	50	DDGA	
NC(=O)CCCCNS(=O)(=O)c1ccc(CCl)cc1	302558134	XKYMYBNFXGSSFA-UHFFFAOYSA-N	304.799	1.359	50	50	DDGA	
Cc1cc(C)cc(O[C@H](C)C(=O)NNC(=O)CCC(=O)O)c1	6825786	IDXFGNZODOJOCV-LLVKDONJSA-N	308.334	1.083	50	50	DDGA	
O=C(NCc1ccc(Cl)cc1)c1ccc(Cl)c(B(O)O)c1	169744284	JVGJWAKMPXRYCS-UHFFFAOYSA-N	323.972	1.603	50	50	DDGA	
CC1(C)[C@]2(C)CC[C@@]1(C(=O)NNC(=O)c1ccccc1)OC2=O	2885125	CHTLQIFQGUUKDT-SJORKVTESA-N	316.357	1.570	50	50	DDGA	
NNC(=O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O	2508478	NUNYWDGEXJZRQZ-UHFFFAOYSA-N	311.263	1.519	50	50	DDGA	
O=C(N/N=C/c1cc([N+](=O)[O-])c(O)cc1O)c1cccnc1	35240399	TTWCVJSKGBWXTP-VIZOYTHASA-N	302.246	1.165	50	50	DDGA	
O=C(CI)NCCc1ccc(O)cc1	2386967	KROHFNRTQBLLOZ-UHFFFAOYSA-N	305.115	1.486	50	50	DDGA	in-vitro
Cc1nn(C)c(NNC(=O)[C@H]2C[C@H]2c2ccc(F)cc2)c1C#N	1875344674	IPAWSYXTGJNKTF-STQMWFEESA-N	313.336	1.986	50	50	DDGA	
COc1cccc(/C=N/NC(=O)C(=O)Nc2ccc(F)cc2)c1	3008860	ZXZGGFIECFVPLL-VCHYOVAHSA-N	315.304	1.923	50	50	DDGA	
Cc1sc(/C=N/NC(N)=O)c(I)c1C	334298	LTKUHZKNVDXGHZ-QDEBKDIKSA-N	323.159	1.972	50	50	DDGA	
O=C1Nc2ccccc2/C1=N/NC(=O)[C@@H]1COc2ccccc2O1	5731657	MLCVBQXOISQQJY-AWEZNQCLSA-N	323.308	1.299	50	50	DDGA	
CCNC(=S)NNC(=O)[C@@H](C)Oc1ccc(F)cc1Cl	6655150	DBKIPHBFURYNIN-SSDOTTSWSA-N	319.789	1.762	50	50	DDGA	
Nc1nc(Cl)cc(NNC(=O)c2ccc3cc[nH]c3n2)n1	753464124	LPBBXWOLFLTTCE-UHFFFAOYSA-N	303.713	1.345	50	50	DDGA	
COc1cccc(/C=N/NC(=O)Cc2cccn2C)c1OC	72354	SCOBSSCVHMRFJH-GZTJUZNOSA-N	301.346	1.735	50	50	DDGA	
O=C(O)COc1ccccc1/C=N\NC(=O)Cc1cccs1	12375307	XOBVHIHYRVGDJY-SXGWCWSVSA-N	318.354	1.904	50	50	DDGA	
CSc1nc(N)c2c(n1)OC(N)=C(C#N)[C@@H]2c1cccnc1	1430908	BBCOKDSDZXXYGC-VIFPVBQESA-N	312.358	1.394	50	50	DDGA	
CCOc1ccc(NC(=O)C(=O)N/N=C/c2ccncc2)cc1	4261341	MNYIETCCFCKGLN-WOJGMQOQSA-N	312.329	1.569	50	50	DDGA	
O=C(O)CCC(=O)NNC(=O)c1ccc(OC2CCCC2)cc1	2795242	BQBWFUXKKFGPNO-UHFFFAOYSA-N	320.345	1.634	50	50	DDGA	
COc1ccccc1OCC(=O)N/N=C/c1ccc(O)cc1	510841	NFRWGOZBVYMXMO-LICLKQGHSA-N	300.314	1.930	50	50	DDGA	
CCc1cc2c(cc1F)cc(B(O)O)n2C(=O)OC(C)(C)C	203651912	SLSOKQMFILENJM-UHFFFAOYSA-N	307.130	1.806	50	50	DDGA	
COc1ccc(C(=O)N/N=C/c2ccc(O)cc2O)cc1OC	177521	CITLVTOGJVFBEV-RQZCQDPDSA-N	316.313	1.879	50	50	DDGA	biogenic
O=C(CNC(=O)NCc1ccco1)N/N=C/c1ccccc1F	2141334	URGDBLFHTJYNLR-UFWORHAWSA-N	318.308	1.368	50	50	DDGA	
COC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1ccccc1OC	98074	JPXQCKMBKJXMHM-AWEZNQCLSA-N	300.314	1.950	50	50	DDGA	
CC(C)NC(=O)/C(C#N)=C/c1ccccc1OCCC(=O)O	585136154	TUXCOMCIMJISGO-UKTHLTGXSA-N	302.330	1.972	50	50	DDGA	
CCOC(=O)/C(=N\Nc1ccccc1)C(=O)CBr	4566289	QFKHGQHMNFSQBJ-PTNGSMBKSA-N	313.151	1.982	50	50	DDGA	
C[C@]12CC[C@H]([C@H](Br)C1=O)[C@@]2(C)CS(=O)(=O)O	3860235	MFEDKMBNKNOUPA-GOZTYBTRSA-N	311.197	1.643	50	50	DDGA	in-vitro
CCNC(=S)NNC(=O)[C@@H](C)Oc1cccc(Cl)c1	5795337	QUBVZHXTQULGJQ-MRVPVSSYSA-N	301.799	1.623	50	50	DDGA	
Cn1[nH]cc/c1=N\NC(=O)c1csc(-c2cccs2)n1	225399537	RNRPOXFLNFDZFP-XNTDXEJSSA-N	305.388	1.784	50	50	DDGA	
CCOc1ccc([C@@H]2C(C#N)=C(N)Oc3nc[nH]c(=O)c32)cc1	18068884	XGZKRRSUKDFUND-GFCCVEGCSA-N	310.313	1.387	50	50	DDGA	
C/C(=N\NC(=O)NCC1CC1)c1ccc2c(c1)NC(=O)CO2	222150441	KLWNSOZDCOXTQY-GIJQJNRQSA-N	302.334	1.451	50	50	DDGA	
CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccoc3)[C@H]2C1	4311133	UQZSHCCOGRMAGH-GJZGRUSLSA-N	305.341	1.635	50	50	DDGA	
O=S1(=O)C[C@@H](Br)[C@@](Cl)(Br)C1	4530240	BPTGGFRVUKNIBY-QWWZWVQMSA-N	312.410	1.508	50	50	DDGA	
CC1=NNC(=O)[C@H]1CCC(=O)N/N=C/c1ccc(N(C)C)cc1	100557091	WMZDXPKWYDIBIX-FBJMNJBLSA-N	315.377	1.105	50	50	DDGA	
O=C(N/N=C/c1cccnc1)C(=O)Nc1ccc(Cl)cc1	2415856	UKKJVTJDNMZVFO-RQZCQDPDSA-N	302.721	1.824	50	50	DDGA	
COc1cccc(OCC(=O)NNC(=O)c2ccccc2C)c1	299717	RMPMCYJLQDMWGZ-UHFFFAOYSA-N	314.341	1.844	50	50	DDGA	
O=C(NNC(=O)[C@@H]1CCCO1)c1ccc(Br)cc1	450253	IVCPVOGSHQWFMI-JTQLQIEISA-N	313.151	1.389	50	50	DDGA	
COC(=O)c1ccc(/C=N/NC(=O)c2cc(C3CC3)n[nH]2)cc1	9088054	MZTKEWIPKFTTGP-RQZCQDPDSA-N	312.329	1.838	50	50	DDGA	
CC(C)N1CCC(=NNC(=O)c2cc(O)c(O)c(O)c2)CC1	55072131	FXECTANYWSBJTI-UHFFFAOYSA-N	307.350	1.393	50	50	DDGA	
O=C(Nc1cc(F)cc(F)c1)c1ccc(B(O)O)c(Cl)c1	169744186	LYFHKSDPMCALSZ-UHFFFAOYSA-N	311.480	1.550	50	50	DDGA	
CC(C)(C)OC(=O)NNC(=O)CCOCCOCCN=[N+]=[N-]	669370989	JYNHRXFEKXQQDG-UHFFFAOYSA-N	317.346	1.276	50	50	DDGA	
COc1cccc(NC(=O)C(=O)N/N=C/c2cccc(F)c2)c1	4330520	OLUFDHNFMBRNMN-VCHYOVAHSA-N	315.304	1.923	50	50	DDGA	
CC[C@H](C)[C@H](NC(=O)CN1CCSSCC1)C(=O)OC	952990072	SYDXBIQRXWHMLA-JQWIXIFHSA-N	320.480	1.387	50	50	DDGA	
O=C1CN(c2ccc(NC(=O)[C@@H](F)Cl)cc2Cl)CCN1	2325898723	WYVDFDTYAFKART-LLVKDONJSA-N	320.151	1.749	50	50	DDGA	
O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C1\C(=O)Nc2ccccc21	6536101	CPARYTXPFZTVIG-UHFFFAOYSA-N	324.296	1.610	50	50	DDGA	
O=C(NCc1ccccc1F)c1cc(B(O)O)ccc1Cl	169744277	MSBVBTOHTBGJMT-UHFFFAOYSA-N	307.517	1.089	50	50	DDGA	
COC(=O)c1ccc(S(=O)(=O)NCCBr)cc1	665887167	SUEBODDNFQQDEJ-UHFFFAOYSA-N	322.180	1.146	50	50	DDGA	
C[C@H](Cl)C(=O)N[C@@H](C(=O)N=c1cc[nH][nH]1)c1ccccc1	1875363710	ULVPMVHQKMEGLH-JOYOIKCWSA-N	306.753	1.255	50	50	DDGA	
Cc1ccc(Cl)cc1NC(=O)c1ccc(F)c(B(O)O)c1	169744344	DGGHXPORLDQJGH-UHFFFAOYSA-N	307.517	1.720	50	50	DDGA	
CC(C)CN(CC(C)C)C(=O)c1ccc(B(O)O)c(Cl)c1	169744394	PQIYPVFYFZHGMP-UHFFFAOYSA-N	311.618	1.774	50	50	DDGA	
O=C(Cc1ccccc1[N+](=O)[O-])NNC(=S)NC1CCCC1	610242	HOPSBHPQPCJKCU-UHFFFAOYSA-N	322.390	1.575	50	50	DDGA	
N#CC1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)Nc1ccccc12	48904	OZCIXLXHBXPEQB-QGZVFWFLSA-N	307.309	1.608	50	50	DDGA	
O=C(CSc1ncccn1)N/N=C/c1cccc([N+](=O)[O-])c1	233684	FQHDBVWHUOTNPS-LZYBPNLTSA-N	317.330	1.627	50	50	DDGA	
O=C(CCl)N1CCN(Cc2cc(O)cc(Cl)c2)CC1	1875386854	AWAQBATWGYJNHH-UHFFFAOYSA-N	303.189	1.929	50	50	DDGA	
COc1cc(/C=N/NC(=O)CSc2ncccn2)ccc1O	197730	JZUBSRDHSIUBRQ-CAOOACKPSA-N	318.358	1.433	50	50	DDGA	
O=C(O)[C@H](Br)CC[C@@H](Br)C(=O)O	1764583	KABAKEOYQZKPBA-QWWZWVQMSA-N	303.934	1.463	50	50	DDGA	in-vitro
Cn1nnnc1SCCC(=O)Nc1ccc(SC#N)cc1	12860053	XHTWJNSHAVCESM-UHFFFAOYSA-N	320.403	1.904	50	50	DDGA	
COc1cc(NC(=O)[C@H](F)Cl)c(C(=O)N(C)C)cc1OC	2325898753	YNJOXPXFCRUFMU-NSHDSACASA-N	318.732	1.879	50	50	DDGA	
O=C(N/N=C/c1ccccn1)c1c(O)[nH]c2ccccc2c1=O	2390882	MBHFKMPJADFBSG-GIJQJNRQSA-N	308.297	1.393	50	50	DDGA	
O=C(NNC(=O)[C@H]1CC=CC[C@H]1C(=O)O)c1ccc(Cl)cc1	168766	MOCKPTILJDRBET-NWDGAFQWSA-N	322.748	1.768	50	50	DDGA	
COc1cc(/C=C(\C#N)c2[nH]nc(N)c2C#N)cc(OC)c1O	8579881	XNICRALAGDJCBC-YCRREMRBSA-N	311.301	1.651	50	50	DDGA	
Cc1cc([N+](=O)[O-])nn1CCC(=O)N/N=C/c1ccc(F)cc1	2783458	VPMWGJFOOYXZFD-CXUHLZMHSA-N	319.296	1.779	50	50	DDGA	
Cc1ccsc1C(=O)NNC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O	239338688	KYUFSQOANSYQJK-UKKRHICBSA-N	320.370	1.340	50	50	DDGA	
C[C@@H](Cl)C(=O)Nc1ccc(F)c(S(=O)(=O)NC2CC2)c1	1875364262	MKWQWKHNIXGTQD-SSDOTTSWSA-N	320.773	1.832	50	50	DDGA	
COc1cc(/C=N\NC(=O)c2ccc(C)nc2)cc(OC)c1O	30750261	MUDZBAJFIIVCON-LSCVHKIXSA-N	315.329	1.877	50	50	DDGA	
COc1ccccc1/C=N/NC(=O)[C@@H]1COc2ccccc2O1	291056	PFAILIQUQBWNGQ-HKJBKDEOSA-N	312.325	1.985	50	50	DDGA	
Cc1nn(C)c(NNC(=O)[C@H](C)Sc2ccccn2)c1C#N	1875344815	NHHRVDNNNHXAGD-JTQLQIEISA-N	316.390	1.619	50	50	DDGA	
COCC(=O)NNC(=O)COc1cc(C)c(Cl)c(C)c1	2026164	JNCOTDJBIXZSMV-UHFFFAOYSA-N	300.742	1.129	50	50	DDGA	
C=CCNC(=S)NNC(=O)[C@H](C)Oc1ccc(CC)cc1	6489938	DIOQSAJXADRVQB-NSHDSACASA-N	307.419	1.698	50	50	DDGA	
COc1ccc(/C=N/NC(=O)c2n[nH]c3c2CCCC3)cc1O	336117	KTTBZGAYQRWZNQ-RQZCQDPDSA-N	314.345	1.767	50	50	DDGA	
N#C/C(=C\C=C\c1ccccc1)C(=O)NCCN1CCOCC1	19898819	NIIAIYUMEWFTTM-AQHRCUNFSA-N	311.385	1.598	50	50	DDGA	
C[C@H](Cl)C(=O)N[C@@H]1CC(=O)N([C@H]2C[C@H]2c2ccccc2)C1	1875363940	DSKXQGKSFMTZNU-GHYVTOPFSA-N	306.793	1.887	50	50	DDGA	
CCOC(C)(OCC)C(=O)NNC(=O)c1cscc1C	170610611	URFYFDDUPBDSJZ-UHFFFAOYSA-N	300.380	1.607	50	50	DDGA	
C=CCNC(=S)NNC(=O)[C@H](C)Oc1cc(C)cc(C)c1	6527783	IHPSLIGGMFGONG-LBPRGKRZSA-N	307.419	1.752	50	50	DDGA	
CC(=O)NNC(=O)c1cn2cc(C(F)(F)F)cc(Cl)c2n1	263639878	MWFMTHWQTKWEQQ-UHFFFAOYSA-N	320.658	1.787	50	50	DDGA	
Cc1nc(N)[nH]c(=O)c1CCCCC(=O)OCCCCl	6382078	YZFUWWSYWBZEFO-UHFFFAOYSA-N	301.774	1.545	50	50	DDGA	
Cc1cccc(NC(=O)c2ccc(Cl)c(B(O)O)c2)c1C	169744350	ZCMNVICTSUDYRQ-UHFFFAOYSA-N	303.554	1.889	50	50	DDGA	
Cn1c(=O)c(C(=O)N/N=C/c2ccncc2)c(O)c2ccccc21	100732485	OSYPVGXYHYVGGF-VXLYETTFSA-N	322.324	1.403	50	50	DDGA	
COc1ccccc1C(=O)NNC(=S)NC(=O)c1ccco1	1926538	VZFNUNJKWZJPIE-UHFFFAOYSA-N	319.342	1.238	50	50	DDGA	
COc1cc(OC)cc(C(=O)NNC(=O)NC2CCCCC2)c1	621302	LNXRJRDODKFXDL-UHFFFAOYSA-N	321.377	1.981	50	50	DDGA	
O=C(CCl)Nc1cc(C(=O)O)c([N+](=O)[O-])cc1[N+](=O)[O-]	74941653	VXMYMGLJTXSYAD-UHFFFAOYSA-N	303.614	1.379	50	50	DDGA	
O=C(Nc1cccc(B(O)O)c1)c1cccc(Br)c1	405000817	KBCGMBZQPOUYLW-UHFFFAOYSA-N	319.951	1.381	50	50	DDGA	
CCN(Cc1ccccc1)C(=O)c1cc(B(O)O)ccc1F	169744420	XJQIDURCDMESBR-UHFFFAOYSA-N	301.126	1.168	50	50	DDGA	
O=C(Nc1ccc(F)c(S(=O)(=O)NC2CC2)c1)[C@H](F)Cl	2325898149	VGYLPSQIGBKLMX-JTQLQIEISA-N	324.736	1.739	50	50	DDGA	
CC1=NNC(=O)[C@H]1CCC(=O)N/N=C/c1cccc(Cl)c1	100151758	LOXPFEJHTVKAIQ-WIJRQFRKSA-N	306.753	1.692	50	50	DDGA	
C[C@H](Cl)C(=O)NCCCS(=O)(=O)Cc1ccccc1	1875364793	UGYMIKNGERDJDM-NSHDSACASA-N	303.811	1.735	50	50	DDGA	
COc1ccc(OCC(=O)NNC(=O)c2ccccc2C)cc1	146459	HVXBANRVSHCZKI-UHFFFAOYSA-N	314.341	1.844	50	50	DDGA	
O=C(NNC(=O)c1ccccc1Br)c1ccncc1	258438	GVQXMLNVESHARD-UHFFFAOYSA-N	320.146	1.919	50	50	DDGA	
CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N/NC(=O)C[C@@H]1CCS(=O)(=O)C1	229704501	IVGUHYDDJRNAQT-ZPWVUZOOSA-N	324.446	1.906	50	50	DDGA	
C[C@@H]1CN([C@@H](CNC(=O)CCl)c2cccs2)CCO1	1875364608	YCGJLQUUBKJXIV-MNOVXSKESA-N	302.827	1.865	50	50	DDGA	
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)O)C(=O)[C@H]2Br	2534400	XUJHKPSBHDQIOD-MATHAZKKSA-N	311.197	1.643	50	50	DDGA	in-vitro
O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1n[nH]c2c1CCCC2	72645	GQXIGXPQMRXWOI-CXUHLZMHSA-N	313.317	1.961	50	50	DDGA	
O=C(NNC(=O)c1ccncc1)NC12CC3CC(CC(C3)C1)C2	5041261	CMVVBWCXVXTMOU-UHFFFAOYSA-N	314.389	1.994	50	50	DDGA	
Cc1ccc2c(c1)/C(=N/NC(=O)c1cccc(O)c1)C(=O)N2C	5730655	BNSHWMJYRADUAW-SDXDJHTJSA-N	309.325	1.811	50	50	DDGA	
O=C(N[C@H]1C[C@@H](O)C1)[C@@]1(c2ccccc2)C[C@H]1Br	1137441739	MBOKTWGRHDEWBT-GFQSEFKGSA-N	310.191	1.731	50	50	DDGA	
Cc1ncsc1C(=O)NNC(=O)[C@@H]1OCCc2ccccc21	119666848	DZJFFXQTXBXAOG-GFCCVEGCSA-N	317.370	1.527	50	50	DDGA	
CNC(=S)NNC(=O)[C@H](C)Oc1ccc(C(C)(C)C)cc1	6763125	NRCFVMYNAYZGAS-JTQLQIEISA-N	309.435	1.877	50	50	DDGA	
Cc1nnsc1C(=O)N/N=C/c1coc2ccccc2c1=O	5792628	ISQIGTDWYJTVEC-GIDUJCDVSA-N	314.326	1.717	50	50	DDGA	
COc1cccc(NC(=O)C(=O)N/N=C/c2ccc(F)cc2)c1	2571816	MJMUEPWMWXAGDF-VCHYOVAHSA-N	315.304	1.923	50	50	DDGA	
COc1cccc(/C=N/NC(=O)c2n[nH]c3c2CCC3)c1O	5403159	UUCARZYGNLBGKQ-LZYBPNLTSA-N	300.318	1.377	50	50	DDGA	
Cc1ccc(/C=C(\C#N)C(=O)N[C@H]2CCS(=O)(=O)C2)cc1	2667317	XKQHKVFDAFOULF-CZAWJFPGSA-N	304.371	1.205	50	50	DDGA	
CNC(=O)NNC(=O)[C@]1(c2ccccc2)C[C@H]1Br	1142142402	PJGKNDGCWWNTID-SKDRFNHKSA-N	312.167	1.052	50	50	DDGA	
Cc1cc(C(=O)NNC(=S)N[C@@H](C)c2ccccc2)no1	2788680	BWSHEQFIKYMQIA-JTQLQIEISA-N	304.375	1.853	50	50	DDGA	
CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccoc3)[C@H]2C1	4631489	UQZSHCCOGRMAGH-LSDHHAIUSA-N	305.341	1.635	50	50	DDGA	
CCCC(=O)NNC(=S)Nc1ccc(C(=O)OCC)cc1	6389028	OSUVHGHTUIBJAS-UHFFFAOYSA-N	309.391	1.981	50	50	DDGA	
COc1cc(/C=N/NC(=O)Cn2cnc3ccccc32)ccc1O	72640	VQFNJJPMALNDLZ-DJKKODMXSA-N	324.340	1.901	50	50	DDGA	
O=C(OCc1ccccc1)N1C[C@@H](O)[C@H](Br)C1	223667784	VAZVNQCDCZKURA-GHMZBOCLSA-N	300.152	1.763	50	50	DDGA	
O=C(Nc1ccccc1C(F)(F)F)c1ccc(B(O)O)cc1	169745633	GMSZJSZMTXJQRP-UHFFFAOYSA-N	309.052	1.638	50	50	DDGA	
Cc1nn(C)c(NNC(=O)[C@H]2C[C@@H]2c2cccc(F)c2)c1C#N	1875345187	VJPYKENIRACFCD-OLZOCXBDSA-N	313.336	1.986	50	50	DDGA	
N#CC(=C1NCCCN1)c1nc2cc(Cl)ccc2c(=O)[nH]1	170610664	CKWVQESHELYZPH-UHFFFAOYSA-N	301.737	1.352	50	50	DDGA	
CC(C)(C)C(=O)NNC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1	13623077	JLTSCEPQFRYEGX-CYBMUJFWSA-N	317.389	1.229	50	50	DDGA	
C/C(=N\NC(=O)CN1CCOCC1)c1ccc(C(C)C)cc1	19534859	OVEBHTFLWNXNKP-NBVRZTHBSA-N	303.406	1.982	50	50	DDGA	
O=Cc1c(OCc2ccc(F)cc2Cl)cccc1B(O)O	2325825836	DOQKYSXREXEPHZ-UHFFFAOYSA-N	308.501	1.550	50	50	DDGA	
O=C(CCl)NCC(=O)N1CCC(Cc2ccccc2)CC1	1319674216	GOHKQXHJIPKACR-UHFFFAOYSA-N	308.809	1.823	50	50	DDGA	
O=C(NNc1ccccn1)c1ccc(=O)n(Cc2ccccc2)n1	777469435	PKJFWYKIKHLRMR-UHFFFAOYSA-N	321.340	1.444	50	50	DDGA	
CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N/NC(=O)C[C@H]1CCS(=O)(=O)C1	1614547110	IVGUHYDDJRNAQT-WLNOUIFOSA-N	324.446	1.906	50	50	DDGA	
COc1ccc(/C=N/NC(=O)C(=O)Nc2ccc(F)cc2)cc1	3148397	BBILXZMHEQFCGP-VCHYOVAHSA-N	315.304	1.923	50	50	DDGA	
COc1cccc(NC(=O)C(=O)N/N=C/c2ccccc2F)c1	2898443	IRRZFSWXKGKRGP-VCHYOVAHSA-N	315.304	1.923	50	50	DDGA	
COc1ccc(/C=N/NC(=O)c2cc(O)cc(O)c2)cc1O	288632	UNPWECHDBBLQMF-LZYBPNLTSA-N	302.286	1.576	50	50	DDGA	
CC1=NNC(=O)[C@@H]1CC(=O)N/N=C/c1ccc(C(C)(C)C)cc1	100567826	WVYLUSKWHGCYNW-YFEUJDIGSA-N	314.389	1.946	50	50	DDGA	
O=C(N/N=C/c1coc2ccccc2c1=O)c1cc(O)cc(O)c1	370414	ZWYZYQKDQCGSOT-QGMBQPNBSA-N	324.292	1.968	50	50	DDGA	
O=C(Nc1cccc(Cl)c1)c1ccc(B(O)O)cc1Cl	169744035	JVKYXTIPYKPTOJ-UHFFFAOYSA-N	309.945	1.926	50	50	DDGA	
N#C/C(=C\c1ccc(N2CCOCC2)cc1)c1n[nH]c(N)c1C#N	12341083	YAXFINUCBPRKAV-UKTHLTGXSA-N	320.356	1.764	50	50	DDGA	
Cc1ccc(O[C@@H](C)C(=O)NNC(=O)CCCC(=O)O)cc1C	2110894	BNXUJTPQLRDQGT-LBPRGKRZSA-N	322.361	1.473	50	50	DDGA	
O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1cccs1	4335653	RXJJLIQZMKOUTH-CAOOACKPSA-N	305.334	1.767	50	50	DDGA	
CCN1CCN(CC(=O)N/N=C/c2ccc(F)cc2F)CC1	19594808	BTOMTSQQQYINNK-VCHYOVAHSA-N	310.348	1.052	50	50	DDGA	
O=C(NN[C@H]1CC(=O)N(c2ccccc2)C1=O)c1ccccc1	432739	LRJKVXNMHKKQBK-AWEZNQCLSA-N	309.325	1.253	50	50	DDGA	
O=C(O)[C@H](Br)CCN1C(=O)c2ccccc2C1=O	32199389	PALKPTNUIUCQQI-SECBINFHSA-N	312.119	1.521	50	50	DDGA	
COc1cc(/C=N/NC(=O)c2cc(C3CC3)[nH]n2)ccc1O	5686992	FOSVMOOLLRITGF-LZYBPNLTSA-N	300.318	1.765	50	50	DDGA	
CSc1nc(N)c2c(n1)OC(N)=C(C#N)[C@H]2c1cccnc1	1430907	BBCOKDSDZXXYGC-SECBINFHSA-N	312.358	1.394	50	50	DDGA	
N#CC1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)Nc1ccccc12	48905	OZCIXLXHBXPEQB-KRWDZBQOSA-N	307.309	1.608	50	50	DDGA	
Cc1c(C(N)=O)sc(NC(=O)CCl)c1C(=O)OC(C)C	2569089	DSTBGLVEFJOELM-UHFFFAOYSA-N	318.782	1.898	50	50	DDGA	
COc1ccc(/C=C2/SC(NNC(C)=O)=NC2=O)cc1OC	207096701	ROKMASQWEUCYMS-KPKJPENVSA-N	321.358	1.315	50	50	DDGA	
C[C@@H](Cl)C(=O)NC1CCN(CC(=O)Nc2ccccc2)CC1	1875363560	JMHSILVQTIPUEH-GFCCVEGCSA-N	323.824	1.833	50	50	DDGA	
C[C@@H]1CN([C@H](CNC(=O)CCl)c2cccs2)CCO1	1875364607	YCGJLQUUBKJXIV-GHMZBOCLSA-N	302.827	1.865	50	50	DDGA	
CN(C)c1cccc(C(=O)NNC(=O)C[C@H]2C[C@H](O)C2(C)C)c1	1775999953	ZDTHCYYBGDTERW-OCCSQVGLSA-N	319.405	1.311	50	50	DDGA	
Cc1ccc2c(c1)N(C(=O)C(=O)NNc1cccc(C#N)c1)CC2	119430558	UZNQAXGYXJXZEQ-UHFFFAOYSA-N	320.352	1.899	50	50	DDGA	
N#C[C@@H]1[C@H]2[C@H]3[C@@H]4O[C@H]5C[C@H]([C@@H]4[C@@H]2I)[C@H]1[C@@H]53	257358223	SHIHZVIVSYWWDD-AWAUUINUSA-N	313.138	1.839	50	50	DDGA	
CC1=NNC(=O)[C@H]1CC(=O)N/N=C/c1c(O)ccc2ccccc12	100151502	KUUYUJDYPSLIKL-VVSAQIQQSA-N	324.340	1.508	50	50	DDGA	
O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2	1509720	ZLEXMGDSSQQDGN-REZTVBANSA-N	312.281	1.908	50	50	DDGA	
C[C@@H](Cl)C(=O)N1CC(S(=O)(=O)Nc2ccccc2)C1	1875366406	HHKDOQINBIEIBD-SECBINFHSA-N	302.783	1.266	50	50	DDGA	
COc1cc(/C(C)=N/NC(=O)Cc2cccn2C)ccc1O	12362383	POSRKGYMQKYDPS-GZTJUZNOSA-N	301.346	1.822	50	50	DDGA	
Cc1cc(C(=O)NNC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)cs1	139404403	UZAIYRMWCWBWDI-FSZOTQKASA-N	322.386	1.564	50	50	DDGA	
Cc1cccc(C=NNC(=O)c2nc3nc(C)cc(C)n3n2)n1	252678627	GNUMTWNYROTTNH-UHFFFAOYSA-N	309.333	1.208	50	50	DDGA	
C[C@H](Cl)C(=O)NC[C@H]1CCCCN1C(=O)C(F)(F)F	1875369695	BNXNGQGOSLSDKN-JGVFFNPUSA-N	300.708	1.673	50	50	DDGA	
O=C(O)CCSSCCNC(=O)COC1CCCC1	1875388618	ILXMUTNYMQVEJG-UHFFFAOYSA-N	307.437	1.918	50	50	DDGA	
COc1cc(OC)cc(N2CC[C@H](N(C)C(=O)CCl)C2)c1	1875364603	XNRBDVPYVXQFSS-NSHDSACASA-N	312.797	1.980	50	50	DDGA	
CCOc1ccc(/C=N/NC(=O)c2cnccn2)cc1OC	551947	NAERVOQFDCWLNM-GIJQJNRQSA-N	300.318	1.648	50	50	DDGA	
CC(C)(C)CC(C)(C)NC(=O)c1ccc(B(O)O)c(C=O)c1	2325867073	JULUALGEDNEECS-UHFFFAOYSA-N	305.183	1.124	50	50	DDGA	
O=C(NNC(=S)NC[C@@H]1CCCO1)c1c[nH]c2ccccc12	16184452	YIZAIDAKTGOKHB-JTQLQIEISA-N	318.402	1.456	50	50	DDGA	
Cc1nonc1C(=O)N/N=C/c1ccc(Br)cc1	276185	KTSHHTZNTAOWCI-AWNIVKPZSA-N	309.123	1.904	50	50	DDGA	
Cn1cc([N+](=O)[O-])c(C(=O)N/N=C/c2ccccc2[N+](=O)[O-])n1	1994923	UNIVITDCGPIBGN-AWNIVKPZSA-N	318.249	1.000	50	50	DDGA	
CCOC(=O)Cc1n[nH]c2c1[C@H](c1ccoc1)C(C#N)=C(N)O2	6492192	BRHXWARPMRFBJU-GFCCVEGCSA-N	314.301	1.326	50	50	DDGA	
C[C@@H](Cl)C(=O)NCC1(C(=O)OC(C)(C)C)CCOCC1	1875378008	TWCQCFIFGSFAOJ-SNVBAGLBSA-N	305.802	1.868	50	50	DDGA	
O=C(Nc1ccc(Cl)cc1)c1cc(B(O)O)ccc1Cl	169744189	ASPQZDYHBSQXDD-UHFFFAOYSA-N	309.945	1.926	50	50	DDGA	
COc1cccc(/C=N/NC(=O)CC[C@@H]2C(=O)NN=C2C)c1	100608252	MXXMCOIHOXZOTG-WFSQQTBHSA-N	302.334	1.047	50	50	DDGA	
C/C(CN1C(=O)CCC1=O)=N\NC(=O)c1cccc(Cl)c1	22340258	QJDZMYKUJHFKRD-CXUHLZMHSA-N	307.737	1.595	50	50	DDGA	
O=C(COc1ccc(F)cc1)N/N=C1\C(=O)Nc2ccccc21	6686632	QPMBRIAEZIPTQL-UHFFFAOYSA-N	313.288	1.677	50	50	DDGA	
Cc1c(Cl)cccc1NC(=O)c1cccc(B(O)O)c1F	169744654	VPAGABMUFLYUCT-UHFFFAOYSA-N	307.517	1.720	50	50	DDGA	
CCNC(=S)NNC(=O)[C@H](CC)Oc1ccc(C)c(C)c1	6678176	CROIYJDAKIATAO-ZDUSSCGKSA-N	309.435	1.976	50	50	DDGA	
COc1cc(/C=N/NC(=O)c2cc(C)n[nH]2)ccc1OC(C)=O	232547	HFWCUXUSAAZLQA-LZYBPNLTSA-N	316.317	1.416	50	50	DDGA	
COc1cc(/C=C(\C#N)C(=O)NC[C@@H]2CCCO2)ccc1O	227315	LQVCHKCWPQGZJX-WHGQRRHOSA-N	302.330	1.603	50	50	DDGA	
O=C(N/N=C/c1ccc(O)cc1O)c1cc([N+](=O)[O-])ccc1O	4737857	JFZGOHCLYVIUEY-VIZOYTHASA-N	317.257	1.476	50	50	DDGA	
Cc1cccc(CNC(=O)c2sc(CC(=O)NN)nc2C)c1	409444236	XWEADHSBURFLND-UHFFFAOYSA-N	318.402	1.222	50	50	DDGA	
O=C(CCl)N1CCN(c2ncccc2C(F)(F)F)CC1	33376787	VJWFPTMUUFXFOU-UHFFFAOYSA-N	307.703	1.988	50	50	DDGA	
COc1ccc(/C=C(\C#N)C(=O)N2CCOCC2)cc1OC	432600	RQXWIMADWQNBAJ-UKTHLTGXSA-N	302.330	1.470	50	50	DDGA	
O=C1N[C@@H]2C=C[C@H]3[C@H](Br)[C@@H](Br)[C@H]3[C@H]12	257346391	AOIDITPIVSOXMY-GBFNJJICSA-N	306.985	1.444	50	50	DDGA	
CCN(CC)c1ccc(/C=N/NC(=O)c2nonc2N)cc1	436275	GUBGWPWBVWMCLC-CXUHLZMHSA-N	302.338	1.262	50	50	DDGA	
O=C(NNC(=S)NC(=O)c1ccccc1)c1cccnc1	1770686	LTZGPZJUTIVMRJ-UHFFFAOYSA-N	300.343	1.031	50	50	DDGA	
O=C(CS(=O)(=O)NCCBr)c1ccccc1	725376618	WLVFTMJZGUHTLK-UHFFFAOYSA-N	306.181	1.184	50	50	DDGA	
Cc1nn(C)c(NNC(=O)CCn2ccnc2C(C)C)c1C#N	1875349858	PYWNJDKMHBNOAO-UHFFFAOYSA-N	315.381	1.454	50	50	DDGA	
COc1cccc(/C=N/NC(=O)C(=O)NC2CCCCC2)c1	2902627	GFGAARNYTBFNOJ-GZTJUZNOSA-N	303.362	1.594	50	50	DDGA	
CCn1cc(C(=O)NNC(=S)Nc2cnn(CC)c2C)cn1	2802519	DJFSCMKJAZLZKK-UHFFFAOYSA-N	321.410	1.059	50	50	DDGA	
CN(C)/C=C(\C#N)C(=O)N/C=N/OCc1ccc([N+](=O)[O-])cc1	12861142	XMAAIMZLHFGTTE-XYOKQWHBSA-N	317.305	1.140	50	50	DDGA	
O=C(N/N=C1\C(O)=Nc2ccc([N+](=O)[O-])cc21)c1cccnc1	5676430	HIVXHFICKAEWJT-UHFFFAOYSA-N	311.257	1.726	50	50	DDGA	
Cc1ccc(NC(=O)C(=O)N/N=C/c2ccc(O)cc2O)cc1	2743013	QLBPLIDVBXYKLS-RQZCQDPDSA-N	313.313	1.495	50	50	DDGA	
NNC(=O)c1cnn2c1N[C@@H](c1ccccc1)C[C@@H]2C(F)F	2578446	INMDACFFQUQKLE-GHMZBOCLSA-N	307.304	1.850	50	50	DDGA	
CNC(=O)c1cc(O[C@H]2CCN(C(=O)[C@@H](C)Cl)C2)ccn1	1875364692	QOIAADCHGJDCPS-KOLCDFICSA-N	311.769	1.048	50	50	DDGA	
C[C@H](Cl)C(=O)NC[C@H]1CCCN(c2nccn3cnnc23)C1	1875364872	WUVGYLBTOUOWJX-WDEREUQCSA-N	322.800	1.084	50	50	DDGA	
Cc1cc(C(=O)N2CCOCC2)ccc1N(C)C(=O)CCl	1319797706	MKNOQTLIDFQFHT-UHFFFAOYSA-N	310.781	1.669	50	50	DDGA	
NNC(=O)c1ccn(COc2c(F)c(F)cc(F)c2F)n1	2526613	ZUCAMNCBMMHNIG-UHFFFAOYSA-N	304.203	1.080	50	50	DDGA	
COc1cccc(/C=N/NC(=O)CC2(C)OCCO2)c1OC	443128	MFBPEBQXIBFKJK-MHWRWJLKSA-N	308.334	1.307	50	50	DDGA	
O=C(COc1ccccc1Cl)NNC(=O)c1ccc(O)cc1	5772088	UHRJYNAKTDQLFK-UHFFFAOYSA-N	320.732	1.886	50	50	DDGA	
CNC(=O)NNC(=O)[C@@]1(c2ccccc2)C[C@H]1Br	1142142399	PJGKNDGCWWNTID-BXKDBHETSA-N	312.167	1.052	50	50	DDGA	
N#C/C(=C\c1ccc(C(=O)O)cc1)C(=O)NC[C@@H]1CCCO1	247429	UQDRRUQJYQHCKQ-CZAWJFPGSA-N	300.314	1.587	50	50	DDGA	
C[C@@H](Cl)C(=O)NC[C@@H]1CCCCN1C(=O)C(F)(F)F	1875369696	BNXNGQGOSLSDKN-SFYZADRCSA-N	300.708	1.673	50	50	DDGA	
Cc1cc(S(=O)(=O)NCCNC(=O)[C@@H](C)Cl)c(C)s1	1875364290	KPOKMDDUCUGCOS-MRVPVSSYSA-N	324.855	1.387	50	50	DDGA	
CC(C)CNC(=S)NNC(=O)c1ccc(Br)o1	2735262	LGKBCYGCGQUVIZ-UHFFFAOYSA-N	320.212	1.807	50	50	DDGA	
O=C(Nc1ccccc1B(O)O)c1cccc(C(F)(F)F)c1	405035178	UEKLJVKFHIDUJV-UHFFFAOYSA-N	309.052	1.638	50	50	DDGA	
O=C(N/N=C/c1cccnc1)c1ccc(CN2CCOCC2)cc1	19770630	DBRRFKKNYBOVTC-DEDYPNTBSA-N	324.384	1.678	50	50	DDGA	
OB(O)c1c(Cl)cc(C(F)(F)F)cc1Br	238612461	DDZFIXPRTBLSDB-UHFFFAOYSA-N	303.270	1.801	50	50	DDGA	
CN(C)c1cccc(C(=O)NNC(=O)C[C@@H]2C[C@@H](O)C2(C)C)c1	1775999951	ZDTHCYYBGDTERW-GXTWGEPZSA-N	319.405	1.311	50	50	DDGA	
COc1ccc(C)cc1NC(=O)C(=O)NN=C1CCN(C)CC1	55455726	RKVZRBBUPJDNFG-UHFFFAOYSA-N	318.377	1.140	50	50	DDGA	
Cc1cccc(NC(=O)c2ccc(B(O)O)cc2Cl)c1C	169744339	SSEHNZWLDIAGFV-UHFFFAOYSA-N	303.554	1.889	50	50	DDGA	
COc1cccc(C(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)c1	299281	SRRHBRWUGQWSRW-UHFFFAOYSA-N	315.285	1.678	50	50	DDGA	
O=C(Cc1ccccc1)NNC(=O)[C@@H]1CCCC[C@H]1C(=O)O	33518884	BMQSSWWTDCVENZ-CHWSQXEVSA-N	304.346	1.268	50	50	DDGA	
COc1ccc(/C=N/NC(=O)c2cc(O)cc(O)c2)cc1OC	288595	MUYMDCWLGWLACH-RQZCQDPDSA-N	316.313	1.879	50	50	DDGA	
C[C@@H](Cl)C(=O)NCCN(C)S(=O)(=O)c1cccs1	1875364513	NLGPHNPNONDMHO-MRVPVSSYSA-N	310.828	1.112	50	50	DDGA	
Cc1cccc(C(=O)NCC(=O)N/N=C/c2ccccc2O)c1	4209369	WLZVBWRLWDSEGG-VXLYETTFSA-N	311.341	1.581	50	50	DDGA	
CN(C)c1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2)cc1	4231408	ZSNLUKSUHZHOGY-LDADJPATSA-N	310.357	1.841	50	50	DDGA	
O=C1O[C@@H]2[C@@H](I)[C@H]3C=C[C@@H]4C[C@H]1[C@H]2[C@H]43	101139994	VRDRMNZLCOLUNO-VPXFFRIZSA-N	302.111	1.784	50	50	DDGA	
COc1ccc(/C=N/NC(=O)c2c(Cl)cnn2C)cc1OC	355513	DTDBMDPARDLUSC-FRKPEAEDSA-N	322.752	1.855	50	50	DDGA	
C[C@H](Cl)C(=O)Nc1ccc(F)c(S(=O)(=O)NC2CC2)c1	1875364263	MKWQWKHNIXGTQD-ZETCQYMHSA-N	320.773	1.832	50	50	DDGA	
COc1ccc(/C=N/NC(=O)[C@H](O)c2ccccc2)c(O)c1	437415	PPMRGKPZHLBHES-ZXMBATIKSA-N	300.314	1.585	50	50	DDGA	
O=C(NNC(=O)c1cccnc1)Nc1ccc([N+](=O)[O-])cc1	5060960	KDPJCATZCZRRLF-UHFFFAOYSA-N	301.262	1.456	50	50	DDGA	
CCOC(=O)CCC[C@@H](SC#N)C(=O)c1[nH]c(=O)[nH]c1C	2745862	FQGYNFHCOWFHIL-SECBINFHSA-N	311.363	1.510	50	50	DDGA	
C[C@]1(C(=O)N2CCC[C@H](C3OCCO3)C2)C[C@@H]1Br	864056977	JASVBSQDAAYDOM-KWBADKCTSA-N	318.211	1.771	50	50	DDGA	
NNC(=O)c1cnn2c1N[C@@H](c1ccccc1)C[C@H]2C(F)F	2738146	INMDACFFQUQKLE-MNOVXSKESA-N	307.304	1.850	50	50	DDGA	
Cc1ccccc1CC(=O)NNC(=O)c1cccnc1S	153724981	SOFMIVFSHCWNJC-UHFFFAOYSA-N	301.371	1.682	50	50	DDGA	
CS(=O)(=O)Nc1cc(C(=O)CBr)ccc1O	12650799	GYEQBFBEBZJFLU-UHFFFAOYSA-N	308.153	1.341	50	50	DDGA	in-vitro
O=C(CCl)N1CCOC[C@H]1c1noc(-c2ccccc2)n1	1875374834	GTXVSNNRDGQNBL-NSHDSACASA-N	307.737	1.875	50	50	DDGA	
COCCNC(=S)NNC(=O)c1cc2ccccc2cc1O	2855915	MKSHMCLZVOWATK-UHFFFAOYSA-N	319.386	1.301	50	50	DDGA	
O=C(NNC(=O)C1CCN(Cc2cccc(F)c2)CC1)C1CC1	5757016	BJWAPZKPZPVXBP-UHFFFAOYSA-N	319.380	1.595	50	50	DDGA	
O=C1OC(=O)[C@@H]2[C@H]1[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br	196529504	HHFFMUZIOYHTFC-VXGWJHEQSA-N	323.968	1.479	50	50	DDGA	
CNC(=O)c1cc(O[C@@H]2CCN(C(=O)[C@@H](C)Cl)C2)ccn1	1875364693	QOIAADCHGJDCPS-MWLCHTKSSA-N	311.769	1.048	50	50	DDGA	
Cc1ccc(CNC(=O)c2ccc(B(O)O)c(Cl)c2)cc1	169744634	JALGQROITAWBGI-UHFFFAOYSA-N	303.554	1.258	50	50	DDGA	
CC(/C=N/NC(=O)CN1CCN(C)CC1)=C\c1ccccc1	19732810	ZDMCCAOYLXGHTD-PYEASBQRSA-N	300.406	1.439	50	50	DDGA	
C[C@H](NC(=O)CCl)c1cccc(S(=O)(=O)N(C)C)c1	1253963581	VZPDEZNZWUFRFI-VIFPVBQESA-N	304.799	1.353	50	50	DDGA	
CN1CCC(N2CCC(CCN(C)C(=O)CCl)CC2)CC1	1116439392	XHFGWYUVPLYDOO-UHFFFAOYSA-N	315.889	1.880	50	50	DDGA	
CN1C(=O)/C(=N\NC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21	100511542	MYTZOUJVRPGAPY-VKAVYKQESA-N	324.296	1.705	50	50	DDGA	
O=C1NC[C@H](c2ccccc2)[C@H]1C(=O)N/N=C\c1cccc(O)c1	32614392	JGBDMEVCJNIRPI-ZTHXOMDQSA-N	323.352	1.372	50	50	DDGA	
O=C(N/N=C1\C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21)[C@H]1CCS(=O)(=O)C1	1875390566	BSKGHDZYPWSQMD-DBZMUDBUSA-N	310.419	1.349	50	50	DDGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2ccco2)cc1	2553577	BMEWEHBQEUOEDH-RQZCQDPDSA-N	301.302	1.168	50	50	DDGA	
Cc1ccc(C(=O)C[C@]2(C#N)C(N)=C(C=O)CC2(C#N)C#N)o1	89113	MGOZDKXWNXOLHC-INIZCTEOSA-N	308.297	1.520	50	50	DDGA	
O=C1OC(=O)[C@H]2[C@H]1[C@H]1C[C@H]2[C@H](Br)[C@H]1Br	216030298	HHFFMUZIOYHTFC-FQGZZYRYSA-N	323.968	1.479	50	50	DDGA	
O=C(N/N=C\c1cc([N+](=O)[O-])ccc1Cl)c1ccc(O)nn1	32625352	KUNIKTUJMLFXBW-NSIKDUERSA-N	321.680	1.508	50	50	DDGA	
NNC(=O)Nc1ccc(Cc2ccc(NC(=O)NN)cc2)cc1	27638	IZKVKQTZXRZHSJ-UHFFFAOYSA-N	314.349	1.268	50	50	DDGA	
Cc1cc(C(=O)NNC(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)O)cs1	138127934	UZAIYRMWCWBWDI-GAIPPQHRSA-N	322.386	1.564	50	50	DDGA	
Cc1cccc(Cl)c1NC(=O)c1ccc(B(O)O)c(F)c1	169744517	WDQHEHJIRCEOGU-UHFFFAOYSA-N	307.517	1.720	50	50	DDGA	
CCOC(=O)[C@@H]1C[C@@H](Br)[C@H](Br)C1=O	4532121	WYYIBELAIBSHJR-PBXRRBTRSA-N	313.973	1.666	50	50	DDGA	
CC(C)CNC(=S)NNC(=O)CCn1cc(Cl)cn1	2792608	VFICWFXSCUIDOP-UHFFFAOYSA-N	303.819	1.078	50	50	DDGA	
O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccc(O)cc1O	238887	INFQMZKFLAPHEL-OVCLIPMQSA-N	301.258	1.770	50	50	DDGA	
COc1ccc(C(=O)NNC(=O)c2ccncc2)cc1OC	3173382	WAYIWONZLMAWBE-UHFFFAOYSA-N	301.302	1.174	50	50	DDGA	
COc1ccc(/C=N/NC(=O)CN2CCSCC2)cc1C	4990956	ARVIAWYCGJEJCO-MHWRWJLKSA-N	307.419	1.503	50	50	DDGA	
C[C@@H](NC(=O)C(=O)NN=C1CCN(C)CC1)c1ccccc1	55433561	PUUOHBUMZZUVFF-GFCCVEGCSA-N	302.378	1.062	50	50	DDGA	
O=C(CCl)NC[C@@H](O)c1cc(Cl)c2c(c1)OCCO2	1116438703	YLKYUBLQNNDMAE-SECBINFHSA-N	306.145	1.500	50	50	DDGA	
CCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O	100671288	BNDSAPUBFJSRMI-UHFFFAOYSA-N	317.345	1.288	50	50	DDGA	
O=C(NCc1nc(C2CC2)n[nH]1)NNc1ncc(F)cc1F	298052450	IUUUQDUVQBDVQQ-UHFFFAOYSA-N	309.280	1.182	50	50	DDGA	
CC(C)(C)OC(=O)N1[C@H](CNC(=O)CCl)C[C@@H]2COC[C@@H]21	1875369834	LPKKFLVNOSAGAK-VWYCJHECSA-N	318.801	1.366	50	50	DDGA	
O=C(CNC(=O)c1ccc(Cl)cc1)N/N=C/c1cccnc1	2268435	HHPBAPVAHONIGI-DJKKODMXSA-N	316.748	1.615	50	50	DDGA	
CC(=O)c1ccc([C@H](O)[C@H](CO)NC(=O)C(Cl)Cl)cc1	1578771	PKUBDVAOXLEWBF-QWRGUYRKSA-N	320.172	1.203	50	50	DDGA	
Cc1nc2ccccc2n(CCCNC(=O)[C@H](C)Cl)c1=O	1875377763	NAIWHINPYRJWMM-JTQLQIEISA-N	307.781	1.839	50	50	DDGA	
O=C(NCc1ccc(Cl)cc1)c1ccc(B(O)O)c(Cl)c1	169744261	GYRFNVGIQGXJNH-UHFFFAOYSA-N	323.972	1.603	50	50	DDGA	
CC(NNC(=O)c1ccncc1)=C1C(=O)c2ccccc2C1=O	2549634	ABJAOFCAORWOBS-UHFFFAOYSA-N	307.309	1.669	50	50	DDGA	
O=C1N[C@@H]2C=C[C@H]3[C@H](Br)[C@H](Br)[C@H]3[C@H]12	104280930	AOIDITPIVSOXMY-IIKNFUEMSA-N	306.985	1.444	50	50	DDGA	
O=C(O)Cn1c([P@@](=O)(O)c2ccccc2)nc2ccccc21	8015746	IOZANFDULOAUGU-UHFFFAOYSA-N	316.253	1.342	50	50	DDGA	
NNC(=O)C(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1	8376544	YRSHODKZJCCXGB-UHFFFAOYSA-N	320.418	1.539	50	50	DDGA	
NC(=S)N/N=C1\[C@@H]2[C@@H]3[C@@H]4C[C@@H]2[C@@H]2[C@H]4[C@@H](Br)[C@@H]3[C@H]12	245227823	WDKGDSOBYBOGRK-GIRQIXFBSA-N	312.236	1.327	50	50	DDGA	
CC(=O)C1=C(C)OC(N)=C(C#N)[C@@]12C(=O)N(C)c1ccccc12	89412	HKACLYNRJNQENY-QGZVFWFLSA-N	309.325	1.488	50	50	DDGA	
CC(C)(C)c1ccc(OCC(=O)NNC(=O)[C@@H]2CCCO2)cc1	259660	UFJLKZAUOMEQMC-AWEZNQCLSA-N	320.389	1.689	50	50	DDGA	
COc1cc(COc2ccc(F)c(B(O)O)c2F)cc(OC)c1	169877247	CKMBETHVNGWKIN-UHFFFAOYSA-N	324.088	1.241	50	50	DDGA	in-vitro
C[C@H]1CCc2c(sc3ncn([C@H](C)C(=O)NN)c(=O)c23)C1	150429	ZTLHPUHGWUHGHQ-JGVFFNPUSA-N	306.391	1.134	50	50	DDGA	
CC(=O)NCCN(C(=O)[C@@H](C)Cl)[C@H](C)C(=O)OC(C)(C)C	1875303520	BYJCPJQBRUULHD-NXEZZACHSA-N	320.817	1.309	50	50	DDGA	
O=C(OCc1ccccc1)N1CCc2cc(B(O)O)ccc2C1	203939798	QXSGRDXULDECTM-UHFFFAOYSA-N	311.146	1.061	50	50	DDGA	
Cc1n[nH]c2c1[C@H](c1cc([N+](=O)[O-])ccc1O)C(C#N)=C(N)O2	13081045	HCMMSRCSIONQCV-GFCCVEGCSA-N	313.273	1.550	50	50	DDGA	
COC(=O)c1sc(NC(=O)CCl)c(C(=O)OC)c1C	1465611	KCXXOKQRUUODQO-UHFFFAOYSA-N	305.739	1.807	50	50	DDGA	
C/C(=N\NC(=O)c1ccccc1O)c1ccc(-n2cnnn2)cc1	4957062	BLINPBWOSWKOEK-WOJGMQOQSA-N	322.328	1.522	50	50	DDGA	
CCc1sc(C(=O)NNC(=S)NC)cc1Br	2781278	ZFIXWWUDZWVEAM-UHFFFAOYSA-N	322.253	1.812	50	50	DDGA	
CNC(=S)NNC(=O)[C@H](C)Oc1cc(C)ccc1Cl	6787999	KKXSXHKUJDMUAK-QMMMGPOBSA-N	301.799	1.541	50	50	DDGA	
CNc1ccccc1C(=O)NNC(=O)Cc1ccc(F)cc1	253419384	RKSYIHKYNULZMU-UHFFFAOYSA-N	301.321	1.871	50	50	DDGA	
CC/C(=N\NC(=O)[C@@H]1CCCO1)c1ccc2c(c1)CC(=O)N2C	222115066	FJRRFLIACROCEA-VUODPORTSA-N	315.373	1.615	50	50	DDGA	
CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccoc3)[C@@H]2C1	4311132	UQZSHCCOGRMAGH-CABCVRRESA-N	305.341	1.635	50	50	DDGA	
CC1(C)CC[C@H](C(=O)NNC(=O)c2ccccc2)[C@@]1(C)C(=O)O	12384471	KHBJIHCDQYGNCA-PXAZEXFGSA-N	318.373	1.975	50	50	DDGA	
O=C(N/N=C/c1ccncc1)c1c(O)[nH]c2ccccc2c1=O	9087256	OUOYFJXPTKAIQS-GIJQJNRQSA-N	308.297	1.393	50	50	DDGA	
Cc1[nH]nc(O)c1CC(=O)N/N=C/c1cccc([N+](=O)[O-])c1	17014431	KOXWFWQTWASAGL-VGOFMYFVSA-N	303.278	1.025	50	50	DDGA	
Cc1ccccc1OCC(=O)N/N=C/c1ccc(O)cc1O	242921	LAHVFOSISSQEIS-RQZCQDPDSA-N	300.314	1.935	50	50	DDGA	
C[C@]1(C(=O)N2CCC[C@H](C3OCCO3)C2)C[C@H]1Br	864056976	JASVBSQDAAYDOM-CWSCBRNRSA-N	318.211	1.771	50	50	DDGA	
O=C1Nc2ccccc2/C1=N/NC(=O)[C@H]1COc2ccccc2O1	5731658	MLCVBQXOISQQJY-CQSZACIVSA-N	323.308	1.299	50	50	DDGA	
NC(N)=Nc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	5840114	CFOQGBUQTOGYKI-UHFFFAOYSA-N	300.274	1.719	50	50	DDGA	
CC(C)(C)[Si](C)(C)O[C@H]1CCC[C@]12OC(=O)[C@H](O)[C@@H]2O	169836736	LKALNZYNNDLHEO-MIJXAVMKSA-N	302.443	1.578	50	50	DDGA	
C=CCNC(=O)CC(=O)N/N=C/c1cccc(OCC=C)c1	2900398	RUZHYIOCFVJGDH-LDADJPATSA-N	301.346	1.394	50	50	DDGA	
O=C(COc1ccccc1)NCC(=O)N/N=C/c1cccs1	2895639	OUFIWFMTINSGQF-RQZCQDPDSA-N	317.370	1.393	50	50	DDGA	
O=C1N[C@@H]2C=C[C@H]3[C@H](Br)[C@@H](Br)[C@H]3[C@@H]12	257346392	AOIDITPIVSOXMY-LHUYJCHPSA-N	306.985	1.444	50	50	DDGA	
COc1cc(/C=N/NC(=O)c2ccncc2)cc(OC)c1O	246847	LRNMBYVKRNMSMH-RQZCQDPDSA-N	301.302	1.568	50	50	DDGA	
COc1ccc(C(=O)Oc2cccc(/C=N/NC(N)=O)c2)cc1	478822	ZYOKANAKNVZGSV-VCHYOVAHSA-N	313.313	1.917	50	50	DDGA	
O=C(CCn1nnc2ccccc21)N/N=C/c1ccc(O)cc1	529233	XHXZTWBAARGDQY-GZTJUZNOSA-N	309.329	1.677	50	50	DDGA	
O=C(N/N=C/c1cccnc1)c1c(O)[nH]c2ccccc2c1=O	16996483	PVDMXFCFCYKBMA-GIJQJNRQSA-N	308.297	1.393	50	50	DDGA	
CNC(=O)c1cc(O[C@H]2CCCN(C(=O)CCl)C2)ccn1	1875375065	PKQSCAMVJYCKQR-NSHDSACASA-N	311.769	1.050	50	50	DDGA	
COc1ccc(O)c(/C=N/NC(=O)c2ccc(O)cc2O)c1	217730	HXLFUAXULIAZNX-LZYBPNLTSA-N	302.286	1.576	50	50	DDGA	
C=CCN1C(=O)/C(=N\NC(=O)c2ccccc2N)c2ccccc21	5685813	CDGKYUAYIKDCRM-SILNSSARSA-N	320.352	1.936	50	50	DDGA	
Cc1n[nH]c2c1[C@]1(C(=O)Nc3ccc(F)cc31)C(C#N)=C(N)O2	5687150	CGGYXUIRUWAWSS-OAHLLOKOSA-N	311.276	1.182	50	50	DDGA	
Cc1ccc(O[C@@H](C)C(=O)NNC(=O)CCC(=O)O)cc1C	2794849	IHNUAQHZLRNCCH-NSHDSACASA-N	308.334	1.083	50	50	DDGA	
N#CC1=C(N)Oc2c(oc(CO)cc2=O)[C@H]1c1ccc(F)cc1	2327750	SQARLUGBBKAQBG-ZDUSSCGKSA-N	314.272	1.489	50	50	DDGA	
C[C@@H]1C2=C(C[C@H](Br)[C@@H]1Br)C(=O)OC2=O	216483597	SOYRDWWKUXAFLO-SYTVJDICSA-N	323.968	1.933	50	50	DDGA	
COc1cccc(/C=N/NC(=O)CSc2ncccn2)c1	233662	HIHVFDZKHZFZKU-RQZCQDPDSA-N	302.359	1.728	50	50	DDGA	
COc1ccc([C@H]2C(C#N)=C(N)Oc3[nH]nc(C)c32)c(OC)c1	18136711	QRYMXWFTVAZTDH-AWEZNQCLSA-N	312.329	1.954	50	50	DDGA	
OB(O)c1cc(Br)c(C(F)(F)F)cc1Cl	169901992	YGFYCJLNBAKVAF-UHFFFAOYSA-N	303.270	1.801	50	50	DDGA	
COc1cc(/C=N/NC(=O)C(=O)N2CCCCCC2)ccc1O	2916923	ISFWKVHPZASYOT-GZTJUZNOSA-N	319.361	1.254	50	50	DDGA	
O=C(N[C@H]1C[C@@H](O)C1)[C@]1(c2ccccc2)C[C@@H]1Br	1137441741	MBOKTWGRHDEWBT-OPDFLTKYSA-N	310.191	1.731	50	50	DDGA	
C[C@@H](Cl)C(=O)N[C@H](C)C(=O)Nc1ccc(-n2cncn2)cc1	1875364721	RQMFXPQEBPGWNQ-NXEZZACHSA-N	321.768	1.338	50	50	DDGA	
CCOc1oc(C(=O)NNC(=O)c2cc(C)sn2)nc1C	585130614	WLPHXKAHSJPQBM-UHFFFAOYSA-N	310.335	1.221	50	50	DDGA	
Cc1sc2c(c(O)nc3c(C(N)=C(C#N)C#N)nnn32)c1C	1775970898	KKAKJZINVUCFRJ-UHFFFAOYSA-N	311.330	1.378	50	50	DDGA	
COc1cccc(/C=N/NC(=O)c2cc(C3CC3)n[nH]2)c1O	5353689	IRUWJFZLNNJUOF-LZYBPNLTSA-N	300.318	1.765	50	50	DDGA	
COc1ccc(/C=N/NC(=O)C(=O)NC2CCCCC2)cc1	2901339	BPOVMUPLLNDLOI-GZTJUZNOSA-N	303.362	1.594	50	50	DDGA	
O=C(NNC(=S)Nc1ccc(F)cc1F)c1ccncc1	611002	KGLARABSKQNQOQ-UHFFFAOYSA-N	308.313	1.991	50	50	DDGA	
N=C1NC(=O)/C(=C2/C(=O)N(CCCl)c3ccccc32)S1	4100015	VIWREBKFPUOQIW-KTKRTIGZSA-N	307.762	1.781	50	50	DDGA	
CNC(=O)c1cc(O[C@H]2CCN(C(=O)[C@H](C)Cl)C2)ccn1	1875364694	QOIAADCHGJDCPS-ONGXEEELSA-N	311.769	1.048	50	50	DDGA	
COc1ccccc1/C=N/NC(=O)Cn1nnc2ccccc21	252335	ZMNBZDPBVVELRE-LICLKQGHSA-N	309.329	1.590	50	50	DDGA	
O=C(N/N=C/c1ccccc1O)C(=O)Nc1ccc(F)cc1	1574203	QLSHZGQJRNOEGU-RQZCQDPDSA-N	301.277	1.620	50	50	DDGA	
O=C(COc1ccccc1Cl)NNC(=O)c1ccncc1	552574	SXNUIMUIWOIPRH-UHFFFAOYSA-N	305.721	1.575	50	50	DDGA	
N#C/C(=C\C=C\c1ccccc1)C(=O)N[C@@H]1CCS(=O)(=O)C1	4926950	HIZRJTUEEKCQPM-DFXCWLRCSA-N	316.382	1.453	50	50	DDGA	
CC(=O)c1ccc(NC(=S)NNC(=O)c2ccncc2)cc1	8683498	ZOTURWKMPWZOJL-UHFFFAOYSA-N	314.370	1.916	50	50	DDGA	
COc1ccc(CC(=O)NNC(=S)NC2CCCC2)cc1	7067748	ZZPDGDLMDGQVLM-UHFFFAOYSA-N	307.419	1.676	50	50	DDGA	
CS(=O)(=O)c1ccc([C@@]2(NC(=O)CCl)CCOC2)cc1	1875366400	HATAKEOJHVFUQU-CYBMUJFWSA-N	317.794	1.061	50	50	DDGA	
CCOc1cc(/C=C(\C#N)C(=O)NC[C@H]2CCCO2)ccc1O	227278	WDSQPHKRUFHJRX-MAUPQMMJSA-N	316.357	1.993	50	50	DDGA	
O=C(NNC(=S)NC[C@@H]1CCCO1)c1ccc(Cl)s1	610618	XSRIULFZEKSCMQ-ZETCQYMHSA-N	319.839	1.689	50	50	DDGA	
CS(=O)(=O)c1ccc([C@]2(NC(=O)CCl)CCOC2)cc1	1875366401	HATAKEOJHVFUQU-ZDUSSCGKSA-N	317.794	1.061	50	50	DDGA	
COc1ccc(OC)c(/C=N/NC(=O)c2n[nH]c3c2CCC3)c1	8837782	XVTSRGFWSCGPBB-RQZCQDPDSA-N	314.345	1.680	50	50	DDGA	
O=C(OCc1ccccc1)N1C[C@H](Br)[C@H](O)C1	223667891	VAZVNQCDCZKURA-WDEREUQCSA-N	300.152	1.763	50	50	DDGA	
C[C@@H](Cl)C(=O)NCC[C@](O)(c1nccn1C)C(F)(F)F	1875364786	UFYDFRNWSSBQJB-XCBNKYQSSA-N	313.707	1.304	50	50	DDGA	
CN(C)c1ccc(/C=N/NC(=O)CN2CCSCC2)cc1	4990436	ZFTSUICJSFKEDC-LFIBNONCSA-N	306.435	1.252	50	50	DDGA	
CNC(=O)[C@H](CNC(=O)CCl)Cc1ccc(F)cc1C	1875367663	AXEOYDXKIVYLLL-NSHDSACASA-N	300.761	1.394	50	50	DDGA	
O=C(CCl)NC[C@H]1CN(c2ccc(Cl)cc2)CCO1	1348503465	SVBFGVRXGJWPTE-LBPRGKRZSA-N	303.189	1.900	50	50	DDGA	
O=C(NNS(=O)(=O)c1cc(O)cc(F)c1)C1CCCC1	583651369	LUNTVKZMUCYRLL-UHFFFAOYSA-N	302.327	1.031	50	50	DDGA	
O=C(COc1ccc([N+](=O)[O-])cc1)NNC(=O)c1ccco1	63754	PSTSCFOOCSYMGF-UHFFFAOYSA-N	305.246	1.028	50	50	DDGA	
C[C@H](C(=O)NN)n1c(-c2ccccc2)nc2ccccc2c1=O	2886757	QSCBHFUZGPPPMM-LLVKDONJSA-N	308.341	1.614	50	50	DDGA	
C[C@@H](Cl)C(=O)NCCCC(=O)N1CCOc2ccccc21	1875364400	MCFCUXOHMGMQBL-LLVKDONJSA-N	310.781	1.936	50	50	DDGA	
Cc1n[nH]c2c1[C@@H](c1ccc([N+](=O)[O-])s1)C(C#N)=C(N)O2	4354290	ZJXMLLGSAWDFMB-SNVBAGLBSA-N	303.303	1.906	50	50	DDGA	
CCc1cc(C(=O)NNC(=O)CC(C)(C)CC(=O)O)cs1	6708637	TUMXANFVUMRFCP-UHFFFAOYSA-N	312.391	1.963	50	50	DDGA	
C[C@H](Cl)C(=O)N[C@@H]1CC(=O)N([C@@H]2C[C@@H]2c2ccccc2)C1	1875363941	DSKXQGKSFMTZNU-IGHBBLSQSA-N	306.793	1.887	50	50	DDGA	
O=C1OC(=O)c2cc(C#Cc3ccc4c(c3)C(=O)OC4=O)ccc21	148233213	XGZRRDYHYZLYIJ-UHFFFAOYSA-N	318.240	1.708	50	50	DDGA	in-vitro
Cc1ccc([C@@H]2CS(=O)(=O)CCN2C(=O)[C@@H](C)Cl)o1	1875377541	GRCHWCIGPZNCER-ZJUUUORDSA-N	305.783	1.513	50	50	DDGA	
Cc1nnc(SCC(=O)N/N=C/c2ccc(O)cc2O)s1	6319513	WUUYPSHTFUJKMO-WLRTZDKTSA-N	324.387	1.500	50	50	DDGA	
C[C@@H](c1ccc(B(O)O)cc1)N(C(=O)OC(C)(C)C)C1CC1	230544858	ATPOSDMGDPGCPN-NSHDSACASA-N	305.183	1.827	50	50	DDGA	
COC(=O)c1c(F)cccc1NNC(=O)[C@H]1CCCCC(=O)N1	585087451	MTGPTBAATJNCPQ-LLVKDONJSA-N	323.324	1.114	50	50	DDGA	
Nc1nonc1C(=O)N/N=C/c1ccc(Cl)cc1Cl	63482	HDJVAUMNKNMCNG-LNKIKWGQSA-N	300.105	1.723	50	50	DDGA	
O=C1CC(CC(=O)N/N=C/c2ccccc2C(F)(F)F)=NN1	100590369	JWUCLLHRERMIGE-REZTVBANSA-N	312.251	1.422	50	50	DDGA	
COc1ccc(Cl)cc1C(=O)NNC(=O)c1ccncc1	569096	XKYYUNXPQCERLT-UHFFFAOYSA-N	305.721	1.818	50	50	DDGA	
COc1ccc(CC(=O)N/N=C/c2ccc(O)cc2O)cc1	357336	AVFCABPUNAIBDJ-LICLKQGHSA-N	300.314	1.799	50	50	DDGA	
C/C(=N/NC(=O)CNC(=O)c1ccco1)c1ccc(F)cc1	4358102	XRCZXEBCWOTHCP-ZDLGFXPLSA-N	303.293	1.689	50	50	DDGA	
N#CC1=C(N)Nc2nncn2C12CCN(Cc1ccccc1)CC2	585145665	SXGKYVKEDKIRJE-UHFFFAOYSA-N	321.388	1.389	50	50	DDGA	
CCN(CC)C(=O)CN1CCCN(C(=O)[C@@H](C)Cl)CC1	1875364235	LAQRPAOVSOGYQP-GFCCVEGCSA-N	303.834	1.016	50	50	DDGA	
CCOc1oc(C(=O)NNC(=O)[C@@H](C)CSC)nc1C	585130148	JGGOKINISDQJHV-ZETCQYMHSA-N	301.368	1.142	50	50	DDGA	
CC(C)c1noc(C[C@@]2(O)CCCN(C(=O)CCl)C2)n1	1875374973	MHBUMCCYCZCPQK-ZDUSSCGKSA-N	301.774	1.328	50	50	DDGA	
COc1ccccc1/C=N/NC(=O)CCn1nnc2ccccc21	252566	GWBCIVMJFGKPBG-LDADJPATSA-N	323.356	1.980	50	50	DDGA	
CC(=O)N1CCC2(CC1)C(C#N)=C(N)OC1=C2C(=O)C[C@H](C)C1	1420990	NDLWBUTWTRWCHD-JTQLQIEISA-N	315.373	1.592	50	50	DDGA	biogenic
N#CC1=C(N)Oc2c(oc(CO)cc2=O)[C@@H]1c1ccsc1	2232879	YCWAYPKCHKOSSG-LLVKDONJSA-N	302.311	1.412	50	50	DDGA	
CCn1ncc([C@@H]2C(C#N)=C(N)OC(C)=C2C(=O)OC)c1C	2759183	YHWZGDNKAICIMY-ZDUSSCGKSA-N	302.334	1.466	50	50	DDGA	
N#CC1=C(SCC(N)=O)NC(=O)C[C@H]1c1ccc(Cl)cc1	278725	LLMRTFLVCFKMGV-JTQLQIEISA-N	321.789	1.897	50	50	DDGA	
O=C(NNc1ncccc1Cl)c1ccc2c(n1)OCCO2	1654330417	ZTIBVVHDHWFDOU-UHFFFAOYSA-N	306.709	1.658	50	50	DDGA	
Cc1ccsc1C(=O)NNC(=O)[C@H]1CC=CC[C@H]1C(=O)O	372658	HIMMHTKKVBULHV-VHSXEESVSA-N	308.359	1.485	50	50	DDGA	
CCOc1cc(/C=N/NC(=O)[C@@H](O)c2ccccc2)ccc1O	135207	IQNBRGRQDCZPIZ-GYKGCMEESA-N	314.341	1.975	50	50	DDGA	
O=C(N/N=C/c1ccc(O)cc1O)[C@H]1COc2ccccc2O1	291078	FAUXCKPFQQMESZ-LJZSXMKHSA-N	314.297	1.388	50	50	DDGA	
O=C(N/N=C/c1ccc(O)cc1)C(=O)Nc1ccc(F)cc1	4209674	BGFDCTDPXSQPNA-RQZCQDPDSA-N	301.277	1.620	50	50	DDGA	
COc1ccc(/C=N/NC(=O)CN2CCSCC2)c(OC)c1	4990925	BHPDPQFCRGJERA-MHWRWJLKSA-N	323.418	1.203	50	50	DDGA	
CC(=O)C1=C(C)OC(N)=C(C#N)[C@]12C(=O)N(C)c1ccccc12	89410	HKACLYNRJNQENY-KRWDZBQOSA-N	309.325	1.488	50	50	DDGA	
COc1ccc(/C(C)=N/NC(=O)C[C@@H]2C(=O)NN=C2C)cc1	100340058	CIUALYPEVLMAJT-WFSQQTBHSA-N	302.334	1.047	50	50	DDGA	
O=C(N/N=C/c1ccc(O)c(O)c1)c1ccc([N+](=O)[O-])cc1	256874	LUEGZNPNMJNNTF-OVCLIPMQSA-N	301.258	1.770	50	50	DDGA	
O=C(NN(c1ccccc1)[C@H]1CCS(=O)(=O)C1)c1ccco1	3169780	WGTORRNUXHRMHH-ZDUSSCGKSA-N	320.370	1.618	50	50	DDGA	
CC(C)(CO)COB(O)c1cccc(CBr)c1	169745503	PFFJJDMQLVIHQY-UHFFFAOYSA-N	300.989	1.304	50	50	DDGA	
Cc1cc(C)nc(NNC(=O)[C@@H]2COC[C@@H]2c2ccccc2)n1	820524009	WOHMTHJENSWMPT-HUUCEWRRSA-N	312.373	1.967	50	50	DDGA	
CC(C)Oc1ccccc1[C@H]1C(C#N)=C(N)Oc2nc[nH]c(=O)c21	3971908	VEYJKSOLYLAMQC-ZDUSSCGKSA-N	324.340	1.775	50	50	DDGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2)ccc1O	51400706	XXFOVCPXMNZKJB-LICLKQGHSA-N	313.313	1.490	50	50	DDGA	
OB(O)c1cc(OC(F)(F)F)cc(Br)c1F	169978086	IPONDPCBQLMVCI-UHFFFAOYSA-N	302.814	1.167	50	50	DDGA	
O=C(CNC(=O)c1cccc(Cl)c1)N/N=C/c1cccnc1	2269757	ORUGZXLBFQYAAD-DJKKODMXSA-N	316.748	1.615	50	50	DDGA	
CCOC(=O)[C@H]1CCCN(C(=O)[C@H](Br)CC)C1	32919652	FIKAZUXFNPDFCT-VHSXEESVSA-N	306.200	1.962	50	50	DDGA	
Cc1c(Cl)cccc1NC(=O)c1ccc(F)c(B(O)O)c1	169744449	DLVHAVRXAGHTQD-UHFFFAOYSA-N	307.517	1.720	50	50	DDGA	
O=C(NCc1cccc(F)c1)c1ccc(B(O)O)c(Cl)c1	169744488	KIDARDCHOICVQI-UHFFFAOYSA-N	307.517	1.089	50	50	DDGA	
COc1ccccc1OCC(=O)N/N=C/c1ccc(O)cc1O	510837	JYHFJGPYCKSDGQ-RQZCQDPDSA-N	316.313	1.636	50	50	DDGA	
CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N/NC(=O)[C@@H]1CCS(=O)(=O)C1	229704570	ARCWQHXHZKWIHZ-NNGURZBYSA-N	310.419	1.516	50	50	DDGA	
O=C1OC(=O)[C@@H]2C[C@H](Br)[C@H](Br)C[C@H]12	100020451	MTFOVFKEUAKPNY-GUCUJZIJSA-N	311.957	1.623	50	50	DDGA	
O=C(Nc1cccc(B(O)O)c1)c1ccc(C(F)(F)F)cc1	169879869	BFCPMCGIDQMEMM-UHFFFAOYSA-N	309.052	1.638	50	50	DDGA	
C[C@H](COc1ccc(F)cc1)NCc1ccccc1B(O)O	585017993	DIZSEPGJHXYNCV-GFCCVEGCSA-N	303.142	1.063	50	50	DDGA	
O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1ccc(O)cc1	354688	YIMZYVCRCWJFJD-CXUHLZMHSA-N	315.285	1.830	50	50	DDGA	
CCCCCCCC(=O)N/N=C(\C)Cn1nnc([N+](=O)[O-])n1	100500165	FYXVFPGQYOZFAY-JLHYYAGUSA-N	311.346	1.434	50	50	DDGA	
CC1=NNC(=O)[C@H]1CC(=O)N/N=C/c1c(F)cccc1Cl	100151448	OYAJUCGONVIJMK-IYRRMDOYSA-N	310.716	1.441	50	50	DDGA	
Cc1cc(C)cc(O[C@@H](C)C(=O)NNC(=O)CCCC(=O)O)c1	6825777	OKQAFMJQAZHVEO-LBPRGKRZSA-N	322.361	1.473	50	50	DDGA	
CCc1n[nH]c2c1[C@@]1(C(=O)N(C)c3ccccc31)C(C#N)=C(N)O2	17724771	BDHWZLHZMOSGNA-KRWDZBQOSA-N	321.340	1.321	50	50	DDGA	
CNC(=S)NNC(=O)CCCOc1ccc(Cl)cc1C	16218676	AIUMJRTWCWLSNZ-UHFFFAOYSA-N	315.826	1.933	50	50	DDGA	
C[C@@H](COc1ccc(F)cc1)NCc1ccccc1B(O)O	585017994	DIZSEPGJHXYNCV-LBPRGKRZSA-N	303.142	1.063	50	50	DDGA	
O=C(NNC(=O)C1[C@@H]2CCCC[C@@H]12)c1ccc([N+](=O)[O-])cc1	301267	MRWJEKDKFANIHG-VXGBXAGGSA-N	303.318	1.792	50	50	DDGA	
Cc1nn(Cc2ccc(C(=O)NN)cc2)c(C)c1Br	37374	NMMFXPCZBGUJCR-UHFFFAOYSA-N	323.194	1.914	50	50	DDGA	
O=C(COc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccccn1	371682	ZPKIMNZDSKCKBM-CXUHLZMHSA-N	300.274	1.519	50	50	DDGA	
Cc1cccc(/C=N/NC(=O)[C@H]2COc3ccccc3O2)c1O	13896629	DLNQLMPUMQMXAA-QANDDYDISA-N	312.325	1.991	50	50	DDGA	
COc1ccccc1[C@H]1CC(=O)NC(SCC(N)=O)=C1C#N	121749	QUPZOPRPBAEGGE-SNVBAGLBSA-N	317.370	1.252	50	50	DDGA	
CCc1nnc(NC(=O)[C@H](C)[C@@H](C)NC(=O)[C@H](C)Cl)s1	1875376387	VHJLUBGXDPAGKS-GJMOJQLCSA-N	318.830	1.807	50	50	DDGA	
C[C@H](Cl)C(=O)N[C@H]1CC[C@H](N2CCCS2(=O)=O)CC1	1875375798	IOCYMRIQRRCTAU-DCAQKATOSA-N	308.831	1.077	50	50	DDGA	
COc1ccc(/C=N/NC(=O)c2c([N+](=O)[O-])c(C)nn2C)cc1	371454	KVECBUOTXLXSRZ-OVCLIPMQSA-N	317.305	1.409	50	50	DDGA	
O=C(NNc1nc(=O)c2cccnc2s1)c1ccccc1O	614664	MODLHVPPZIRYIW-UHFFFAOYSA-N	314.326	1.514	50	50	DDGA	
O=C(Nc1ccc(F)cc1F)c1ccc(B(O)O)c(Cl)c1	169744165	SXLYQWMSMDJBOU-UHFFFAOYSA-N	311.480	1.550	50	50	DDGA	
CC(=O)Nc1ccc(C(=O)NNC(=O)C2[C@H]3CCCC[C@H]23)cc1	256229	ZYGRGGOWNUBICJ-KBPBESRZSA-N	315.373	1.842	50	50	DDGA	
C[C@@H]1CCc2c(C(=O)NNC(=O)CCC(=O)O)csc2C1	2735862	FYBRCFYSJFUQFR-MRVPVSSYSA-N	310.375	1.499	50	50	DDGA	
Cc1c(Cl)cccc1NC(=O)c1ccc(B(O)O)c(F)c1	169744523	HHPZPWHTMRDGSP-UHFFFAOYSA-N	307.517	1.720	50	50	DDGA	
Nc1nonc1C(=O)N/N=C/c1ccc(Br)cc1	275913	ABXGXZFQDOWUER-WLRTZDKTSA-N	310.111	1.178	50	50	DDGA	
CCN1C(=O)C2(C(C#N)=C(N)SC(N)=C2C#N)c2ccccc21	19853155	BATDGQFHRYGQEQ-UHFFFAOYSA-N	323.381	1.425	50	50	DDGA	
Cc1cc(C)c(S(=O)(=O)NNC(=O)c2ccco2)c(C)c1	6527717	JBNDMXAGOSOVBI-UHFFFAOYSA-N	308.359	1.828	50	50	DDGA	
COC(=O)C[C@H](NC(=O)CCl)c1ccc(OC)c(OC)c1	1323270905	ZEQIWNUUICHQTD-JTQLQIEISA-N	315.753	1.663	50	50	DDGA	
CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)CCl	1324702328	VATQDXJUCJRQAO-UHFFFAOYSA-N	318.826	1.369	50	50	DDGA	
O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(Cl)c(B(O)O)c1	169744642	LEIFVWJAWHHHHN-UHFFFAOYSA-N	320.497	1.180	50	50	DDGA	
COc1cccc([C@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)c1OC	4370844	YZYBVKWDHOEVOR-ZDUSSCGKSA-N	312.329	1.954	50	50	DDGA	
O=C(N/N=C1/C(O)=Nc2ccc([N+](=O)[O-])cc21)c1ccncc1	6222153	JOGFBVRXQFAJBA-UHFFFAOYSA-N	311.257	1.726	50	50	DDGA	
O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1	2900834	IPLQVTPHYKVCFH-MHWRWJLKSA-N	312.285	1.684	50	50	DDGA	
COc1ccccc1/C=C/C=N/NC(=O)Cc1c(O)n[nH]c1C	17918515	SHIYAMCKTOAZDM-VZGLCWHJSA-N	314.345	1.790	50	50	DDGA	
O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1ccccc1O	4335718	PSGZOPDLJBUDJB-DJKKODMXSA-N	315.304	1.411	50	50	DDGA	
CC1(CN(C[C@@H](O)c2ccccc2F)C(=O)CCl)COC1	1875382858	ULFWXCWLMLJAFY-CYBMUJFWSA-N	315.772	1.963	50	50	DDGA	
CCCC[C@H](CC)CNC(=O)c1ccc(Cl)c(B(O)O)c1	169744458	KZKJOHJZXYNIFD-NSHDSACASA-N	311.618	1.966	50	50	DDGA	
O=C(Cn1nc2ccccc2n1)N/N=C/c1ccc2c(c1)OCO2	2795903	UQQGGWRADOJUHP-CAOOACKPSA-N	323.312	1.310	50	50	DDGA	
COc1nn(C)cc1C(=O)NNC(=O)c1ccc(Cl)cc1	1353244024	CGXJWKZSXZBJLD-UHFFFAOYSA-N	308.725	1.157	50	50	DDGA	
C[C@@]12CC[C@@H]([C@@H](Br)C1=O)[C@@]2(C)CS(=O)(=O)O	1587877	MFEDKMBNKNOUPA-MVHNUAHISA-N	311.197	1.643	50	50	DDGA	in-vitro
C[C@H](Cl)C(=O)NCC[C@@](O)(c1nccn1C)C(F)(F)F	1875364785	UFYDFRNWSSBQJB-OIBJUYFYSA-N	313.707	1.304	50	50	DDGA	
CC(C)C1=NO[C@@H](C(=O)NCCSSCCC(=O)O)C1	1875388882	UKLACBBVTZZFNR-SNVBAGLBSA-N	320.436	1.760	50	50	DDGA	
O=C(N/N=C/c1ccc2nonc2c1)c1cccc([N+](=O)[O-])c1	1424739	YSDPNAOEIGDYPX-OVCLIPMQSA-N	311.257	1.895	50	50	DDGA	
OB(O)c1cc(OCc2ccccc2)cc(OC(F)(F)F)c1	169934181	BDELXVOPRDLJAU-UHFFFAOYSA-N	312.052	1.844	50	50	DDGA	in-vitro
CCOC(=O)C/C(N)=N/NC(=O)c1ccc(Cl)cc1Cl	2561420	AERKIZOZVJXUOJ-UHFFFAOYSA-N	318.160	1.949	50	50	DDGA	
O=S(=O)(CCl)N1C/C(=C\c2ccccc2)CS1(=O)=O	43763379	XLYGDNREGADUBX-IZZDOVSWSA-N	321.807	1.242	50	50	DDGA	
CC(C)c1noc(C[C@]2(O)CCCN(C(=O)CCl)C2)n1	1875374972	MHBUMCCYCZCPQK-CYBMUJFWSA-N	301.774	1.328	50	50	DDGA	
CCN1CCN(CC(=O)N/N=C/c2ccc(Cl)cc2)CC1	19594816	WMQFOJBHNLUOTM-GZTJUZNOSA-N	308.813	1.428	50	50	DDGA	
COC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1ccc([N+](=O)[O-])cc1	98043	BGYPJIWKYOTJRP-CYBMUJFWSA-N	315.285	1.849	50	50	DDGA	
O=C(C1CCC(Cl)CC1)N1CCC[C@@H](N2CCNC2=O)C1	952880206	CARXZSWQUZPLTI-WXRRBKDZSA-N	313.829	1.800	50	50	DDGA	
Cn1c(S)nnc1CCNC(=O)/C(C#N)=C\c1ccccc1	584908694	DCKBJHYDQQQHJU-XFXZXTDPSA-N	313.386	1.370	50	50	DDGA	
Cc1cccc(C)c1NC(=O)c1ccc(B(O)O)cc1Cl	169744446	GVJVJBAHYQKGGX-UHFFFAOYSA-N	303.554	1.889	50	50	DDGA	
O=C(NNC(=O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O)c1ccccc1F	229532941	XJYAPCCMUHIPKY-WTTBSCSTSA-N	318.304	1.110	50	50	DDGA	
O=C(N/N=C\c1cc(Br)ccc1O)c1cnccn1	30855887	VKBKIZKKLUUYJO-SOFYXZRVSA-N	321.134	1.709	50	50	DDGA	
CN1C(=O)CN(C(=O)CCl)c2ccc(Br)cc21	1875367477	GCGLJIKWBLMOBK-UHFFFAOYSA-N	317.570	1.997	50	50	DDGA	
O=C1O[C@@H]2[C@@H](I)[C@H]3C=C[C@H]4C[C@H]1[C@H]2[C@@H]34	101140001	VRDRMNZLCOLUNO-LJKWOXLBSA-N	302.111	1.784	50	50	DDGA	
O=C(COc1ccccc1)NNC(=O)[C@H]1CCCC[C@H]1C(=O)O	566832	YJWMAZPYUBMSDI-QWHCGFSZSA-N	320.345	1.104	50	50	DDGA	
CN(CCCNC(=O)CCl)C(=O)[C@@H]1CCc2ccccc2O1	1875383683	CGABQFIILSABED-AWEZNQCLSA-N	324.808	1.584	50	50	DDGA	
CCCCOc1ccc(C(=O)NNC(=O)CCC(=O)O)cc1	2783003	FRBXDCUVXLOGHO-UHFFFAOYSA-N	308.334	1.491	50	50	DDGA	
C[C@@H](Cl)C(=O)N1CCNC(=O)[C@H]1Cc1nc2ccccc2o1	1875377553	HAUHPWMSFHLPJB-MWLCHTKSSA-N	321.764	1.325	50	50	DDGA	
CC(=O)Oc1cc([N+](=O)[O-])c(OC(C)=O)c(C)c1OC(C)=O	3080891	QAPGUJDJIKBNEP-UHFFFAOYSA-N	311.246	1.679	50	50	DDGA	
COc1ccc(OC)c([C@@H]2C(C#N)=C(N)Oc3[nH]nc(C)c32)c1	4592604	YRAYVHAAIPGYIB-CQSZACIVSA-N	312.329	1.954	50	50	DDGA	
C[C@H](Nc1ccc(I)cc1)C(=O)NN	34925094	YQJVPSPDLXOJGT-LURJTMIESA-N	305.119	1.082	50	50	DDGA	
CC(C)(C)OC(=O)N(Cc1ccc(B(O)O)cc1F)C1CC1	230527677	FWYWLLJRCLNZEH-UHFFFAOYSA-N	309.146	1.405	50	50	DDGA	
CC(C)(O)C(=O)NNC(=O)Nc1ccc(Cl)cc1Cl	610246	HGUOOILCMNIRCT-UHFFFAOYSA-N	306.149	1.917	50	50	DDGA	
Cc1cc(Cl)ccc1NC(=O)c1ccc(F)c(B(O)O)c1	169744415	WIQFLCQGWNKTGV-UHFFFAOYSA-N	307.517	1.720	50	50	DDGA	
CC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](CC(C)C)[C@@H]2C1	34954798	OMYWPGVFOUUMNX-HZPDHXFCSA-N	323.400	1.837	50	50	DDGA	
CC(C)(C)OC(=O)N1[C@H](CNC(=O)CCl)C[C@H]2COC[C@@H]21	1875369831	LPKKFLVNOSAGAK-DCAQKATOSA-N	318.801	1.366	50	50	DDGA	
CCCC[C@H](CC)CNC(=O)c1ccc(B(O)O)c(Cl)c1	169744153	YAXJLQBYHYNQGP-NSHDSACASA-N	311.618	1.966	50	50	DDGA	
Cc1ccc(C)c(OCC(=O)NN=C2CCN(C(N)=O)CC2)c1	170621595	NXUCYUBQMRWWFS-UHFFFAOYSA-N	318.377	1.329	50	50	DDGA	
COc1ccc(/C=N/NC(=O)c2cccnc2)c(OC)c1OC	381411	KSNHYZVENWMWLP-VCHYOVAHSA-N	315.329	1.871	50	50	DDGA	
CCNC(=S)NNC(=O)[C@H](C)Oc1cc(C)ccc1Cl	6843290	RHDPNTQOWDZCLA-VIFPVBQESA-N	315.826	1.931	50	50	DDGA	
CNC(=S)NNC(=O)[C@@H](C)Oc1ccc(Cl)cc1C	6826102	DXFMKXMGWGWVBW-MRVPVSSYSA-N	301.799	1.541	50	50	DDGA	
O=C1OC(=O)[C@H]2C[C@H]([C@@H]3CC[C@H]4C(=O)OC(=O)[C@@H]4C3)CC[C@H]12	103546499	SNHKMHUMILUWSJ-MOCCIAMBSA-N	306.314	1.218	50	50	DDGA	in-vitro
COc1cc(NC(=O)[C@@H](F)Cl)c(C(=O)N(C)C)cc1OC	2325898752	YNJOXPXFCRUFMU-LLVKDONJSA-N	318.732	1.879	50	50	DDGA	
Cc1cccc(OCC(=O)NCC(=O)N/N=C/c2ccco2)c1	2896763	JOKBLJMGLAYXDZ-GIJQJNRQSA-N	315.329	1.233	50	50	DDGA	
C/C(=N\NC(=O)c1[nH]nc2c1CCC2)c1cccc([N+](=O)[O-])c1	9110768	HAMZYBZHBAZDFA-CXUHLZMHSA-N	313.317	1.961	50	50	DDGA	
Cn1cc(C(=O)NNc2ccc(OC(F)F)cc2)ccc1=O	121666019	OHJSGEAHYQRZMM-UHFFFAOYSA-N	309.272	1.744	50	50	DDGA	
CCc1ccc(NC(=O)c2ccc(Cl)c(B(O)O)c2)cc1	169744590	UQAPIRBSUACULD-UHFFFAOYSA-N	303.554	1.835	50	50	DDGA	
COc1cccc(NC(=O)C(=O)N/N=C/c2cccc(O)c2)c1	4330592	ILHUTHOGDBJZJM-LICLKQGHSA-N	313.313	1.490	50	50	DDGA	
CN(CCc1ncc(Br)cn1)C(=O)[C@@H](F)Cl	2325897944	NMFZDAWZVMPIPG-MRVPVSSYSA-N	310.554	1.774	50	50	DDGA	
Cc1cccc(NC(=O)c2cc(B(O)O)ccc2Cl)c1C	169744314	CKCLADVFNMJJOB-UHFFFAOYSA-N	303.554	1.889	50	50	DDGA	
N#CC1=C(N)Oc2c(nc(O)[nH]c2=O)[C@@H]1c1ccccc1Cl	1505024	LNBYEAIRIPFLCI-SECBINFHSA-N	316.704	1.347	50	50	DDGA	
CCCCCC(=O)N/N=C1/C(=O)Nc2ccc([N+](=O)[O-])cc21	100555963	VSYFTGJRVQEIID-UHFFFAOYSA-N	304.306	1.948	50	50	DDGA	
O=C(COc1ccc(Cl)cc1)NNC(=O)c1cccnc1	53941	XYUWEXIBUDMTBS-UHFFFAOYSA-N	305.721	1.575	50	50	DDGA	
C[C@H]1CC(=O)C2=C(C1)OC(N)=C(C#N)[C@]21C(=O)Nc2ccccc21	4991867	TZYAIKFAJRMABZ-YYSFKGJASA-N	321.336	1.854	50	50	DDGA	
CC(C)(C)OC(=O)N1CCC(c2ccc(B(O)O)cc2)CC1	198190251	IOHUFFGMPLAKRT-UHFFFAOYSA-N	305.183	1.481	50	50	DDGA	
CCc1nnc(NC(=O)[C@H](C)[C@H](C)NC(=O)[C@H](C)Cl)s1	1875376386	VHJLUBGXDPAGKS-CSMHCCOUSA-N	318.830	1.807	50	50	DDGA	
CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N/NC(=O)[C@H]1CCS(=O)(=O)C1	1875390470	ARCWQHXHZKWIHZ-LCONOQCTSA-N	310.419	1.516	50	50	DDGA	
CC(=O)N1CCC(C(=O)OC[C@@]2(C)C[C@@H]2Br)CC1	888099486	MPQYFYBLPPSPGA-WCQYABFASA-N	318.211	1.962	50	50	DDGA	
CCOC(=O)CSC1=C(C#N)[C@H](c2ccco2)CC(=O)N1	8994353	VWRQVCGMTYLKNC-SECBINFHSA-N	306.343	1.915	50	50	DDGA	
C=CCNC(=S)NNC(=O)[C@H](C)Oc1ccc(F)cc1F	6850544	HRBNAGPLQWKYGQ-QMMMGPOBSA-N	315.345	1.413	50	50	DDGA	
Cc1ccsc1C(=O)NNC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O	135936392	SRUGCRNUVIHRLB-UKKRHICBSA-N	322.386	1.564	50	50	DDGA	
CCN(Cc1ccccc1)C(=O)c1cc(F)cc(B(O)O)c1	169744213	YRDOKJHVKFODDW-UHFFFAOYSA-N	301.126	1.168	50	50	DDGA	
Cc1ccc(C(=O)NCC(=O)N/N=C/c2cccc(O)c2)cc1	4355635	XNCCPARWMNSYSP-VXLYETTFSA-N	311.341	1.581	50	50	DDGA	
COc1ccc(OCC(=O)N/N=C/c2ccccc2O)cc1	261302	FCBCOYGKPYOXPV-LICLKQGHSA-N	300.314	1.930	50	50	DDGA	
CC1(CN(C[C@H](O)c2ccccc2F)C(=O)CCl)COC1	1875382859	ULFWXCWLMLJAFY-ZDUSSCGKSA-N	315.772	1.963	50	50	DDGA	
COc1ccc(NC(=O)NNC(=O)c2ccco2)cc1OC	611255	SRVSYRFYHRQVFW-UHFFFAOYSA-N	305.290	1.763	50	50	DDGA	
Cc1nn(C)cc1/C=N/NC(=O)c1cc(C(F)(F)F)n[nH]1	13960419	HKEYZELWZFSEQN-SYZQJQIISA-N	300.244	1.234	50	50	DDGA	
Cc1ccccc1CNC(=O)c1ccc(Cl)c(B(O)O)c1	169744503	XTUSVLMJCNJIFP-UHFFFAOYSA-N	303.554	1.258	50	50	DDGA	
O=C(COc1ccccc1)NNC(=O)[C@H]1CCCC[C@@H]1C(=O)O	5604054	YJWMAZPYUBMSDI-STQMWFEESA-N	320.345	1.104	50	50	DDGA	
O=C(CNC(=O)c1cccc(Cl)c1)N/N=C/c1ccco1	4210250	RZULEZMPQNOQGR-CAOOACKPSA-N	305.721	1.813	50	50	DDGA	
CCCCC1(S(=O)(=O)c2ccc(B(O)O)cc2)CCCC1	217045820	BPILRDGPFBJNIX-UHFFFAOYSA-N	310.224	1.643	50	50	DDGA	
C[C@@H]1CN2CCN1C[C@H]2C(=O)NNc1ccc2ccccc2n1	1335323474	HQFIUXYHAXMBEW-DOMZBBRYSA-N	311.389	1.066	50	50	DDGA	
O=C(N=c1[nH][nH]c2ncc(Br)cc12)[C@@H](F)Cl	2325901770	XFTLBMOKHLZEOY-RXMQYKEDSA-N	307.510	1.615	50	50	DDGA	
O=c1n(CCBr)nnn1-c1cccc(Cl)c1	112022	NBYHKJITZBLMEY-UHFFFAOYSA-N	303.547	1.477	50	50	DDGA	
Cc1cc2n[nH]cc2cc1NS(=O)(=O)CBr	328594553	UAKCDPDACTYXLO-UHFFFAOYSA-N	304.169	1.965	50	50	DDGA	
CCCC[C@@H](CC)CNC(=O)c1ccc(Cl)c(B(O)O)c1	169744457	KZKJOHJZXYNIFD-LLVKDONJSA-N	311.618	1.966	50	50	DDGA	
Cc1oc2ccc(OCC(=O)NN)cc2c1C(=O)OC(C)C	352365	YAPCREGSEWYEHC-UHFFFAOYSA-N	306.318	1.675	50	50	DDGA	
C[C@H]1CCc2c(C(=O)NNC(=O)/C=C/C(=O)O)csc2C1	2785269	OCAOASTZSQBHDR-ZJELKQJVSA-N	308.359	1.275	50	50	DDGA	
NNC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	20246641	ZDPNKLNGDMJWNJ-UHFFFAOYSA-N	322.718	1.960	50	50	DDGA	
C[C@]1(C(=O)NNC(=S)NCc2ccco2)CC1(Cl)Cl	13497569	BMSQELVSANGIPM-SNVBAGLBSA-N	322.217	1.859	50	50	DDGA	
CN(C)c1ccc(-c2cnc(-c3ccc(B(O)O)cc3)o2)cc1	169745450	VONPEMBRCXBCNJ-UHFFFAOYSA-N	308.146	1.754	50	50	DDGA	in-vitro
O=C(N/N=C/c1ccc([N+](=O)[O-])o1)[C@H]1COc2ccccc2O1	291181	YLPYHIGTTGYBFP-IWTIEGKHSA-N	317.257	1.478	50	50	DDGA	
COc1ccc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(C)c32)c(OC)c1	18136709	QRYMXWFTVAZTDH-CQSZACIVSA-N	312.329	1.954	50	50	DDGA	
CCCCC(=O)NNC(=O)CC(=O)Nc1ccccc1C(=O)O	2227668	RIQOMMSRRAVPIA-UHFFFAOYSA-N	321.333	1.051	50	50	DDGA	
CCOC(=O)[C@@H]1C[C@H](Br)[C@H](Br)C1=O	4532119	WYYIBELAIBSHJR-SRQIZXRXSA-N	313.973	1.666	50	50	DDGA	
CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1	35342787	JRURYQJSLYLRLN-BJMVGYQFSA-N	305.290	1.781	50	50	DDGA	fda
CC(C)(C)OC(=O)N1CC[C@H](OCCNC(=O)CCl)C1	1875369371	KOFAVUFBIJLZBR-JTQLQIEISA-N	306.790	1.367	50	50	DDGA	
C[C@H](Cl)C(=O)NC[C@H](C(=O)N1CCOCC1)c1ccccc1	1875364499	NIKZQEJLDOIVCX-JSGCOSHPSA-N	324.808	1.373	50	50	DDGA	
CCN1CCN(c2ccc(CNC(=O)[C@@H](C)Cl)cn2)CC1	1875363696	SFSMDHPIRUVNPT-GFCCVEGCSA-N	310.829	1.467	50	50	DDGA	
COc1ccccc1NC(=O)C(=O)N/N=C/c1ccccc1F	2899255	CFTRRTPGEWVIIS-VCHYOVAHSA-N	315.304	1.923	50	50	DDGA	
O=C(NNC(=O)[C@H]1COc2ccccc2O1)C1[C@@H]2CCCC[C@@H]12	230154302	JZQLXFHBAULWTQ-JTNHKYCSSA-N	316.357	1.410	50	50	DDGA	
C[C@@H](Cl)C(=O)NC[C@@H]1CC(=O)N(CCOC2CCCC2)C1	1875377590	IBFIVKXYGYQBER-NEPJUHHUSA-N	316.829	1.538	50	50	DDGA	
Cc1nn(C)c(NNC(=O)c2cc(F)c(O)c(F)c2)c1C#N	1875349750	LIVBBJSXQSMFTB-UHFFFAOYSA-N	307.260	1.341	50	50	DDGA	
Cc1cc([N+](=O)[O-])ccc1C(=O)NNc1c(C#N)c(C)nn1C	1875349726	KJKPWTRUUKZVMI-UHFFFAOYSA-N	314.305	1.574	50	50	DDGA	
Cc1ccsc1C(=O)NNC(=O)[C@H]1CCCC[C@@H]1C(=O)O	372699	HDSGUHCJGLIVIS-UWVGGRQHSA-N	310.375	1.709	50	50	DDGA	
CNC(=O)c1cc(O[C@@H]2CCN(C(=O)[C@H](C)Cl)C2)ccn1	1875364691	QOIAADCHGJDCPS-GXSJLCMTSA-N	311.769	1.048	50	50	DDGA	
N#Cc1ccc(OCC(=O)N/N=C/c2ccc3c(c2)OCO3)cc1	118039	VLTCWYHXYDWRHP-DJKKODMXSA-N	323.308	1.816	50	50	DDGA	
O=C(NNC(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2)c1noc2c1COCC2	2325781555	GRGJVFVHWQGZFP-OUAUKWLOSA-N	317.345	1.111	50	50	DDGA	
CNC(=S)NNC(=O)C1CCN(Cc2ccccc2)CC1	6145193	MRYRBQFQGXEJJU-UHFFFAOYSA-N	306.435	1.024	50	50	DDGA	
Cc1nc2ccccc2n1CC(=O)N/N=C/c1ccc(O)cc1O	138921	BAFUWONWQMMGBA-GIJQJNRQSA-N	324.340	1.906	50	50	DDGA	
CCN(CC)C(=O)CN1CCCN(C(=O)[C@H](C)Cl)CC1	1875364236	LAQRPAOVSOGYQP-LBPRGKRZSA-N	303.834	1.016	50	50	DDGA	
CC(C)(O)C(=O)NNC(=S)Nc1ccc(F)c(Cl)c1	13497014	BMQXRKDGCXMOSI-UHFFFAOYSA-N	305.762	1.568	50	50	DDGA	
COc1ccc(C(=O)NNC(=S)NC(=O)C(C)(C)C)cc1	2886044	UMUMJTZVUNVLSS-UHFFFAOYSA-N	309.391	1.377	50	50	DDGA	
Cc1oc(C#N)cc1C(=O)NNC(=O)c1ccc2c(c1)OCO2	225490852	NQXJVSOOBNNIDY-UHFFFAOYSA-N	313.269	1.263	50	50	DDGA	
CCOC(=O)CSC1=C(C#N)[C@@H](c2ccco2)CC(=O)N1	8994354	VWRQVCGMTYLKNC-VIFPVBQESA-N	306.343	1.915	50	50	DDGA	
CCCc1n[nH]c2c1[C@H](c1ccc(O)c(O)c1)C(C#N)=C(N)O2	32534159	WBVFLMMQRJGKKV-CYBMUJFWSA-N	312.329	1.992	50	50	DDGA	
CCOC(=O)C1CCN(C(=O)[C@H](Br)CC)CC1	32919913	WCARHCJUWJJHQM-SNVBAGLBSA-N	306.200	1.962	50	50	DDGA	
O=C(NNC(=O)[C@@H]1C[C@H]1C1CCC1)[C@@H]1COc2ccccc2O1	242273743	YFOBCRUPCIWOBX-ZOWXZIJZSA-N	316.357	1.410	50	50	DDGA	
N#C/C(=C/c1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1)C(N)=O	5042605	KXDHUAVYQKPXNO-UITAMQMPSA-N	307.265	1.222	50	50	DDGA	
N#C/C(=C\c1ccc(Cl)cc1)C(=O)NCCN1CCOCC1	19898823	KPLSXVVWMOIQIP-SDNWHVSQSA-N	319.792	1.695	50	50	DDGA	
Cc1ccc([C@@H]2CS(=O)(=O)CCN2C(=O)[C@H](C)Cl)o1	1875377539	GRCHWCIGPZNCER-UWVGGRQHSA-N	305.783	1.513	50	50	DDGA	
CC(C)(C)OC(=O)N1CCC(O)(CNC(=O)CCl)CC1	393917720	YNYCNEGADQYBGS-UHFFFAOYSA-N	306.790	1.103	50	50	DDGA	
CN(C)C(=O)NCCN(C[C@@H]1CC=CCC1)C(=O)CCl	1875382070	PQOBOYXHZSZMOX-GFCCVEGCSA-N	301.818	1.681	50	50	DDGA	
Cc1ccc(F)cc1NC(=O)c1ccc(Cl)c(B(O)O)c1	169744620	MPGCXPFBNACUME-UHFFFAOYSA-N	307.517	1.720	50	50	DDGA	
CCOc1ccc(/C=N/NC(=O)Cn2nnc3ccccc32)cc1	252002	VKTIRKOBJBVQRV-WOJGMQOQSA-N	323.356	1.980	50	50	DDGA	
CC1CCC2(CC1)C(C#N)=C(SCC(N)=O)NC(=O)[C@@H]2C#N	3670862	BYPQJRIUZDKOQN-VOZQYIJBSA-N	318.402	1.406	50	50	DDGA	
O=C(NNC(=O)[C@@H]1[C@H]2CCCC[C@H]21)[C@@H]1COc2ccccc2O1	241161280	JZQLXFHBAULWTQ-IDTSFGKNSA-N	316.357	1.410	50	50	DDGA	
Cc1ccccc1OCC(=O)N/N=C1\C(=O)N(C)c2ccccc21	100283739	OBSSARIBZVQZJH-JZJYNLBNSA-N	323.352	1.871	50	50	DDGA	
Cc1sc2ncn(CC(=O)NN)c(=O)c2c1-c1ccccc1	150432	ORBQYXUDJYIADS-UHFFFAOYSA-N	314.370	1.423	50	50	DDGA	
COc1cc(/C=N/NC(N)=O)ccc1OC(=O)c1ccccc1	4372543	HXMXIABVKYNVPJ-VCHYOVAHSA-N	313.313	1.917	50	50	DDGA	
CCOC(=O)[C@H](Cc1ccccc1)/C(C)=N/NC(=O)CC#N	4085268	CDVGCEFBOCABFK-CRRKTRLDSA-N	301.346	1.814	50	50	DDGA	
CCOC(=O)C(C(=O)OCC)=C1OCC[C@H]1Br	4557331	SSISHGLUGILDFC-SSDOTTSWSA-N	307.140	1.551	50	50	DDGA	
COC(=O)C1=C(C(=O)OC)[C@H]2C=C[C@H]1[C@@H]1[C@H](Cl)[C@@H](Cl)[C@@H]21	252428249	VVNNZLSINMNERG-HZTABANFSA-N	317.168	1.906	50	50	DDGA	
COc1ccc(/C=N/NC(=O)c2nc3ccccc3c(=O)[nH]2)cc1	17045946	JZNJGMKPRVVOEA-VCHYOVAHSA-N	322.324	1.696	50	50	DDGA	
ClCCOc1nc(OCCCl)nc(OCCCl)n1	2040109	FBHQUDFHAAGIPZ-UHFFFAOYSA-N	316.572	1.724	50	50	DDGA	
O=C(/C(=C(/C(Cl)Cl)N1CCCC1)[N+](=O)[O-])N1CCCC1	2843723	AASWILYDYONSGS-MDZDMXLPSA-N	322.192	1.997	50	50	DDGA	
Cc1cc(C)n2nc(C(=O)N/N=C/c3cccs3)nc2n1	131935	QGTXCTSJVZRBKJ-VGOFMYFVSA-N	300.347	1.567	50	50	DDGA	
Cc1ccsc1C(=O)NNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O	372700	HDSGUHCJGLIVIS-ZJUUUORDSA-N	310.375	1.709	50	50	DDGA	
Cc1ccc(NC(=O)c2ccc(F)c(B(O)O)c2)cc1Cl	169744019	ONMXORFXFFPMLA-UHFFFAOYSA-N	307.517	1.720	50	50	DDGA	
CCCCC(=O)NC(=S)NNC(=O)CCc1ccccc1	3017150	RGQPLEIRYJPSCG-UHFFFAOYSA-N	307.419	1.831	50	50	DDGA	
Cc1scc(C(=O)NNC(=S)NC[C@@H]2CCCO2)c1C	13470880	ORWHXNOLPCVLAI-JTQLQIEISA-N	313.448	1.653	50	50	DDGA	
CCOC(=O)[C@H]1[C@H](Cl)[C@H](Br)[C@H]2C[C@H]1C(=O)O2	252427893	JKKDXLXBGLGRJZ-PVFLNQBWSA-N	311.559	1.482	50	50	DDGA	
O=C(NC1(c2ccc(B(O)O)cc2)CC1)OCc1ccccc1	169746245	BZKGXPVSQVTDOI-UHFFFAOYSA-N	311.146	1.282	50	50	DDGA	in-vitro
Cc1nc2c(c(=O)[nH]1)[C@H](c1cccc(Cl)c1)C(C#N)=C(N)O2	5072936	ZVCLOCVNHJSFGH-LLVKDONJSA-N	314.732	1.950	50	50	DDGA	
CC(C)(O)C(C)(C)OB(O)c1ccc(CBr)cc1	169747146	SIWKIFCGXRDAOY-UHFFFAOYSA-N	315.016	1.835	50	50	DDGA	
COc1cc(COc2ccc(B(O)O)cc2Cl)cc(OC)c1	169877147	ALGYTGHGIFYXPT-UHFFFAOYSA-N	322.553	1.616	50	50	DDGA	in-vitro
CC(=O)c1ccc([C@@H](O)[C@H](CO)NC(=O)C(Cl)Cl)cc1	1109	PKUBDVAOXLEWBF-WDEREUQCSA-N	320.172	1.203	50	50	DDGA	in-man
O=C(NNC(=O)[C@@H]1CC=CC[C@H]1C(=O)O)c1ccc(Cl)cc1	168768	MOCKPTILJDRBET-VXGBXAGGSA-N	322.748	1.768	50	50	DDGA	
CCOC(=O)Cc1n[nH]c2c1[C@@H](c1ccoc1)C(C#N)=C(N)O2	6492191	BRHXWARPMRFBJU-LBPRGKRZSA-N	314.301	1.326	50	50	DDGA	
O=S(=O)(NCCCl)Nc1cccc(Br)c1	170621753	KDAHWEGXXPGUND-UHFFFAOYSA-N	313.604	1.934	50	50	DDGA	
COC(CC(=O)NNC(=S)Nc1ccc(Cl)cc1)OC	13545357	UVVPLBQLDVTPSL-UHFFFAOYSA-N	317.798	1.667	50	50	DDGA	
Cc1ccc(/C=N/NC(=O)c2c([N+](=O)[O-])c(C)nn2C)cc1	371218	OAHQUAYNYVKKIN-OVCLIPMQSA-N	301.306	1.709	50	50	DDGA	
Cc1[nH]c2ccccc2c1/C=N/NC(=O)CN1CCSCC1	55554726	NSKIJJDEAXFJGP-LICLKQGHSA-N	316.430	1.975	50	50	DDGA	
N/C(COc1cccc(Cl)c1)=N\NC(=O)c1ccncc1	4039302	OAHUJIIRNLMQSU-UHFFFAOYSA-N	304.737	1.816	50	50	DDGA	
C[C@H](Cl)C(=O)N1CC(S(=O)(=O)Nc2ccccc2)C1	1875366407	HHKDOQINBIEIBD-VIFPVBQESA-N	302.783	1.266	50	50	DDGA	
COc1cc(/C=C(\C#N)C(=O)NC[C@H]2CCCO2)ccc1O	227312	LQVCHKCWPQGZJX-BWODNOAJSA-N	302.330	1.603	50	50	DDGA	
N#C/C(=N\Nc1c(Cl)cc(Cl)cc1Cl)C(=O)NN	333098	RRSPOWVXYNMILF-FRKPEAEDSA-N	306.540	1.928	50	50	DDGA	
O=C(Nc1ccc(F)c(S(=O)(=O)NC2CC2)c1)[C@@H](F)Cl	2325898150	VGYLPSQIGBKLMX-SNVBAGLBSA-N	324.736	1.739	50	50	DDGA	
CC[C@H]1c2ccccc2CN1C(=O)c1ccc(B(O)O)c(C=O)c1	2325873701	QKXNQGIERSVCFE-KRWDZBQOSA-N	323.157	1.286	50	50	DDGA	
C/C(=N\NC(=O)c1ccco1)c1ccc(NS(C)(=O)=O)cc1	17055692	LKBMUMLFNKARKD-XNTDXEJSSA-N	321.358	1.805	50	50	DDGA	
CC(C)(C)CC(=O)NNS(=O)(=O)c1ccc(Cl)nc1F	585141463	VBGOADQTXKLYDV-UHFFFAOYSA-N	323.777	1.620	50	50	DDGA	
C/C(=N\NC(=O)[C@@H]1CCCO1)c1cccc(N2CCOC2=O)c1	222166553	BKGVWFDOQCAZNV-MPMPPSQCSA-N	317.345	1.662	50	50	DDGA	
O=C(Nc1ccc(F)cc1F)c1ccc(Cl)c(B(O)O)c1	169744448	MEKQYUIEYJEKKT-UHFFFAOYSA-N	311.480	1.550	50	50	DDGA	
C[C@H](Cl)C(=O)NCCCC(=O)N1CCOc2ccccc21	1875364401	MCFCUXOHMGMQBL-NSHDSACASA-N	310.781	1.936	50	50	DDGA	
C[C@@H](Cl)C(=O)NCC(F)(F)CNC(=O)OC(C)(C)C	1875296180	JFCCPELLNSQTCD-SSDOTTSWSA-N	300.733	1.890	50	50	DDGA	
COc1cccc(OCC(=O)NNC(=O)c2cccs2)c1	296411	UCIZPUSSHKVTFM-UHFFFAOYSA-N	306.343	1.597	50	50	DDGA	
N#CC1=C(N)Oc2c(oc(CO)cc2=O)[C@@H]1c1cccc(F)c1	4476299	WMZOQTJCNJRFMC-CYBMUJFWSA-N	314.272	1.489	50	50	DDGA	
C[C@@H]1COCCN1C(=O)C[C@H](NC(=O)CCl)c1ccccc1	1875383941	HNQAEBHTMPOFBZ-OCCSQVGLSA-N	324.808	1.720	50	50	DDGA	
COC(=O)c1ccc(/C=N/NC(=O)c2ccn3ccnc3c2)cc1	675083026	LIVLTSRBFUYFJL-YBFXNURJSA-N	322.324	1.885	50	50	DDGA	
CCNC(=S)NNC(=O)[C@H](C)Oc1ccc(Cl)c(C)c1	6401335	IACRXYKZDMYSTG-VIFPVBQESA-N	315.826	1.931	50	50	DDGA	
CC(C)n1cc([C@@]2(O)CCCN(C(=O)[C@H](C)Cl)C2)nn1	1875380246	JLRVNRGXBMJOKB-GXFFZTMASA-N	300.790	1.296	50	50	DDGA	
O=C(NNC(=O)[C@@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)O)c1ccccc1F	252444056	XJYAPCCMUHIPKY-RBJBARPLSA-N	318.304	1.110	50	50	DDGA	
CO[C@H]1C[C@@H](CNC(=O)[C@@H](C)Cl)N(c2cc(C)ncn2)C1	1875366878	QYXZDNRJKWHWQD-WOPDTQHZSA-N	312.801	1.122	50	50	DDGA	
O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O	95738316	VQVIHDPBMFABCQ-UHFFFAOYSA-N	322.228	1.539	50	50	DDGA	in-vitro
N#CC1=C(N)N(c2ccccn2)NC1(C(F)(F)F)C(F)(F)F	1421721	ZAFYHKKORPVXMK-UHFFFAOYSA-N	323.200	1.963	50	50	DDGA	
O=C(COc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccc(O)cc1	491817	BXNNGRNTLOAFIW-CXUHLZMHSA-N	315.285	1.830	50	50	DDGA	
Cc1nn(CCC(=O)N/N=C/c2cnn(C)c2C)c(C)c1Cl	2783821	XRULVNNDCAWERY-FRKPEAEDSA-N	322.800	1.736	50	50	DDGA	
CC(C)(C)OC(=O)N1CC(CNC(=O)CCl)(C(C)(C)O)C1	1875377942	RUTBJXTZKONHDU-UHFFFAOYSA-N	320.817	1.349	50	50	DDGA	
C#CCCCC(=O)N(c1nc(CC(=O)OC)cs1)N(C)C	585125612	YRKLIUGRJHRXOP-UHFFFAOYSA-N	309.391	1.472	50	50	DDGA	
COc1ccc(/C=N/NC(=O)CC[C@@H]2C(=O)NN=C2C)cc1	102306566	OLAUHHQKSNCGTN-WFSQQTBHSA-N	302.334	1.047	50	50	DDGA	
O=C(C[S@@](=O)Cn1cc(Cl)cn1)N/N=C/c1ccccc1	6829400	AWEREZSCEOSTLQ-QMNUCZKJSA-N	324.793	1.393	50	50	DDGA	
N#CCC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCCC1	5060397	WYXMYUCSFABSBK-MHWRWJLKSA-N	301.306	1.559	50	50	DDGA	
CCOc1ccc(NC(=O)C(=O)N/N=C/c2ccco2)cc1	4282185	FXLXMNCZJQZVNW-MHWRWJLKSA-N	301.302	1.767	50	50	DDGA	
O=C(NNC(=O)c1cc(C2CCCC2)no1)c1ccccn1	2325737871	PCEVJHODDAHTLU-UHFFFAOYSA-N	300.318	1.802	50	50	DDGA	
N#CC1=C(SCC(N)=O)NC(=O)C[C@H]1c1ccccc1Cl	278778	RBRVCIKTERYXCS-VIFPVBQESA-N	321.789	1.897	50	50	DDGA	
CC1(C)OB(c2ccc(C3(C(=O)NN)CC3)cc2)OC1(C)C	170006488	JBOYPTDMQUZBKP-UHFFFAOYSA-N	302.183	1.007	50	50	DDGA	
O=C1O[C@@H]2[C@@H](I)[C@@H]3C=C[C@@H]4C[C@H]1[C@H]2[C@H]43	230118896	VRDRMNZLCOLUNO-PGGQDESFSA-N	302.111	1.784	50	50	DDGA	
O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N/NC(=O)c1cccs1	6530283	SOLVMHKMWCZWOF-UHFFFAOYSA-N	316.298	1.743	50	50	DDGA	
CC(C)(C)OC(=O)[C@]12COC[C@H]1CN(C(=O)[C@H](F)Cl)C2	2325898702	VLSMLTPZNNJXKR-VYUIOLGVSA-N	307.749	1.338	50	50	DDGA	
O=C(NNS(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1	102308	FHRZAFDZJZEAEB-UHFFFAOYSA-N	321.314	1.218	50	50	DDGA	
CC[C@@]1(c2ccc(NC(=O)CCl)cc2)CCC(=O)NC1=O	1319683143	XVPZQVGVDFKURO-HNNXBMFYSA-N	308.765	1.948	50	50	DDGA	
N#CC1=C(N)Oc2c(oc(CO)cc2=O)[C@H]1c1cccs1	141901	AWTDKQKZCHBNLU-LLVKDONJSA-N	302.311	1.412	50	50	DDGA	
C=CCNC(=S)NNC(=O)c1ccc(Br)cc1	4031711	OUTJPPNJOYUMPS-UHFFFAOYSA-N	314.208	1.744	50	50	DDGA	
CC(C)(C)OC(=O)NN[C@H]1CC(=O)N(c2ccccc2F)C1=O	101287685	OWSXQQAOXOHXIA-JTQLQIEISA-N	323.324	1.487	50	50	DDGA	
Cc1cc([N+](=O)[O-])nn1CCC(=O)N/N=C/c1ccncc1	2784039	FWHOBYJOXQWGRQ-OQLLNIDSSA-N	302.294	1.035	50	50	DDGA	
O=C(NNC(=O)c1cccnc1)c1ccc(Br)cc1	54822	ZGXVAJQIFJYQPI-UHFFFAOYSA-N	320.146	1.919	50	50	DDGA	
C[C@H](Cl)C(=O)N1CCC(CNC(=O)c2cnn(C)c2)CC1	1875364186	JMQILLNHZYFMOS-JTQLQIEISA-N	312.801	1.016	50	50	DDGA	
NS(=O)(=O)CCCCCCC(=O)NNc1ccc(F)cc1	293796100	SOCRXCCVXLEDEO-UHFFFAOYSA-N	317.386	1.508	50	50	DDGA	
COc1cc(/C=N/NC(=O)c2ccccn2)cc(OC)c1O	246839	PNQBRMUCQLCIJQ-RQZCQDPDSA-N	301.302	1.568	50	50	DDGA	
CC(C)(C(=O)NNC(=O)c1cnsn1)C1=CCSCC1	2325797448	YPXQYJDPPQALRD-UHFFFAOYSA-N	312.420	1.389	50	50	DDGA	
O=C(COc1ccccc1Cl)NNC(=O)c1cccnc1	5034852	OMCQJUARMJVZKS-UHFFFAOYSA-N	305.721	1.575	50	50	DDGA	
Cc1ccc(CNC(=O)c2ccc(B(O)O)cc2Cl)cc1	169744214	OOIQZJAVNMEICI-UHFFFAOYSA-N	303.554	1.258	50	50	DDGA	
N#C/C(=C\c1cccc([N+](=O)[O-])c1)c1nn(CCO)c(N)c1C#N	4491445	MEUQPESRVJPTBI-IZZDOVSWSA-N	324.300	1.302	50	50	DDGA	
COc1cc(/C=N/NC(=O)c2ccccn2)cc([N+](=O)[O-])c1O	36117003	URGGAFINPGTQEW-LZYBPNLTSA-N	316.273	1.468	50	50	DDGA	
COc1ccc(C(=O)NNC(=S)NCC(C)C)c(OC)c1	2855071	WZFZXTSVOLACCP-UHFFFAOYSA-N	311.407	1.469	50	50	DDGA	
O=C(NN=Cc1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2	8616290	ZLEXMGDSSQQDGN-UHFFFAOYSA-N	312.281	1.908	50	50	DDGA	
CN1CCC(=NNC(=O)c2ccc(Br)o2)CC1	55071910	KCJXZVVKOSZFQF-UHFFFAOYSA-N	300.156	1.854	50	50	DDGA	
COc1cc(C=NNC(=O)c2ccccn2)cc(OC)c1OC	254301264	BJVWXGQOPMWQBD-UHFFFAOYSA-N	315.329	1.871	50	50	DDGA	
COc1ccc(/C=N/NC(=O)[C@@H](O)c2ccccc2)c(O)c1	437417	PPMRGKPZHLBHES-ADFUCPMPSA-N	300.314	1.585	50	50	DDGA	
O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1ccc(O)cc1O	238844	XCTKVWXMWDYKJR-OVCLIPMQSA-N	301.258	1.770	50	50	DDGA	
CNC(=S)NNC(=O)[C@H](C)Oc1cc(C)c(Cl)c(C)c1	6825839	XDSHSWOTLZZGHM-VIFPVBQESA-N	315.826	1.849	50	50	DDGA	
Cc1cc(C)n2nc(C(=O)N/N=C/c3ccccc3F)nc2n1	131707	UMRZQRXSYYGRRQ-CAOOACKPSA-N	312.308	1.644	50	50	DDGA	
CN(C)/C=C(\C#N)C(=O)N/C=N/OCc1ccc(Cl)cc1	3116814	PEWQJDHKKNHFBY-XYOKQWHBSA-N	306.753	1.885	50	50	DDGA	
C[C@H](Cl)C(=O)NC[C@H]1CC(=O)N(CCOC2CCCC2)C1	1875377591	IBFIVKXYGYQBER-NWDGAFQWSA-N	316.829	1.538	50	50	DDGA	
C/C(CC(=O)N1CCCCC1)=N\NC(=O)c1cccc(O)c1	4691364	BQYIZEPGQRSZQX-SFQUDFHCSA-N	303.362	1.901	50	50	DDGA	
O=C(NNC(=O)[C@@H]1[C@H]2CCCC[C@H]21)[C@H]1COc2ccccc2O1	241161279	JZQLXFHBAULWTQ-BVIHXZOGSA-N	316.357	1.410	50	50	DDGA	
Cn1cc(C(=O)NNc2ccc(C(F)(F)F)cn2)ccc1=O	132165197	IQJWMJDNFSXJKL-UHFFFAOYSA-N	312.251	1.556	50	50	DDGA	
CCc1nsc(N2CCCN(C(=O)[C@H](C)Cl)CC2)n1	1875364684	QEGFWBQXXBTZAB-VIFPVBQESA-N	302.831	1.767	50	50	DDGA	
COc1cc(Br)c(/C=C(\C#N)C(N)=O)cc1OC	3086284	PKAKLORRPGFADV-FPYGCLRLSA-N	311.135	1.859	50	50	DDGA	
COc1ccc(/C=N/NC(=O)CN2CCSCC2)c(C)c1C	3109376	YALDHYIXHNJJJF-LICLKQGHSA-N	321.446	1.811	50	50	DDGA	
O=C(CCl)N1CCN(c2cc(C(F)(F)F)ccn2)CC1	1875377848	PEXMKEKIGRUDTD-UHFFFAOYSA-N	307.703	1.988	50	50	DDGA	
Cc1ccc(S(=O)(=O)NNC(=O)c2ccc(O)cc2)cc1	297742	ODVAHRYNLQJVOL-UHFFFAOYSA-N	306.343	1.324	50	50	DDGA	
C[C@H](Cl)C(=O)Nc1cnc(N(C)Cc2nccn2C)nc1	1875368216	ZEXPABCJSMWMRR-VIFPVBQESA-N	308.773	1.412	50	50	DDGA	
Cc1cc(I)ccc1NCC(=O)NN	271557	ZGGLMXZMHQKNQJ-UHFFFAOYSA-N	305.119	1.001	50	50	DDGA	
C=C(C)CNC(=S)NNC(=O)c1cccc(C)c1[N+](=O)[O-]	2900178	AROLQXGFGSUAQA-UHFFFAOYSA-N	308.363	1.588	50	50	DDGA	
C[C@H]1CN2CCN1C[C@@H]2C(=O)NNc1ccc2ccccc2n1	1335323481	HQFIUXYHAXMBEW-SWLSCSKDSA-N	311.389	1.066	50	50	DDGA	
C[C@]1(C(=O)N2CCC[C@@H](C3OCCO3)C2)C[C@@H]1Br	864056978	JASVBSQDAAYDOM-NRUUGDAUSA-N	318.211	1.771	50	50	DDGA	
C[C@H](Cl)C(=O)NC[C@@H]1CCCCN1C(=O)C(F)(F)F	1875369697	BNXNGQGOSLSDKN-YUMQZZPRSA-N	300.708	1.673	50	50	DDGA	
COC(=O)c1ccccc1NC(=O)NNC(=O)c1ccco1	609935	TYACZJGNZLHOTQ-UHFFFAOYSA-N	303.274	1.533	50	50	DDGA	
COC(=O)c1ccccc1NC(=O)NNC(=O)c1ccncc1	610114	DZZARMSHQCTXRB-UHFFFAOYSA-N	314.301	1.335	50	50	DDGA	
CC1=NNC(=O)[C@H]1CC(=O)N/N=C/c1ccc(C(C)C)cc1	100609634	QZYSYAFZVXKDJV-VEJKBTLKSA-N	300.362	1.772	50	50	DDGA	
COc1ccc(/C=N/NC(=O)c2cnccn2)c(OC)c1OC	45350	SQWXVIKYOSZLPF-QGMBQPNBSA-N	316.317	1.266	50	50	DDGA	
COC(=O)c1ccc(/C=N/NC(=O)c2n[nH]c3c2CCC3)cc1	435391	UGYWXLMKVOTGCW-RQZCQDPDSA-N	312.329	1.449	50	50	DDGA	
CC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1B(O)O	170002645	LWKJXRQCCYASCY-UHFFFAOYSA-N	305.061	1.732	50	50	DDGA	
O=C(N/N=C/c1cc2ccccc2[nH]c1=O)c1ccc(O)cc1	4229200	NZHYEQSPHSFLEM-VCHYOVAHSA-N	307.309	1.998	50	50	DDGA	
O=C(NNC(=O)c1ccncc1)C(=O)Nc1ccc(Cl)cc1	5715337	LNMWIKGQHPRWKB-UHFFFAOYSA-N	318.720	1.135	50	50	DDGA	
COc1cc(OC)cc(OCc2c(C)cc(B(O)O)cc2C)c1	169903716	KSHLSSLREUYDHF-UHFFFAOYSA-N	316.162	1.579	50	50	DDGA	
C=CCNC(=S)NNC(=O)COc1ccc(F)cc1Cl	6317478	KFFRZKFHZHSIKV-UHFFFAOYSA-N	317.773	1.539	50	50	DDGA	
O=C(N/N=C1\C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21)[C@H]1CCS(=O)(=O)C1	1875390567	BSKGHDZYPWSQMD-RTUUHUNNSA-N	310.419	1.349	50	50	DDGA	
O=C(OCCCl)C1=C2c3ccccc3S(=O)(=O)N2CC1	2029041	KKIVLYGUOIKHOO-UHFFFAOYSA-N	313.762	1.588	50	50	DDGA	
O=C(NNS(=O)(=O)c1ccc(F)cc1)NC1CCCCC1	611554	QDYWMCKDUMAVSO-UHFFFAOYSA-N	315.370	1.651	50	50	DDGA	
O=C(NNc1ncncc1Cl)c1ccc2cccnc2n1	1634167786	HQBOPIAZCWRDSK-UHFFFAOYSA-N	300.709	1.830	50	50	DDGA	
Cc1n[nH]c2c1[C@@]1(C(=O)Nc3ccc(F)cc31)C(C#N)=C(N)O2	5687146	CGGYXUIRUWAWSS-HNNXBMFYSA-N	311.276	1.182	50	50	DDGA	
COc1ccc(/C=N/NC(=O)CCn2nnc3ccccc32)cc1	544869	FSTBBZWGOXNGHY-LDADJPATSA-N	323.356	1.980	50	50	DDGA	
COc1cccc(/C=N/NC(=O)c2ccc(=O)n(C)c2)c1OC	436285	UMWPJEZHZXDGIN-RQZCQDPDSA-N	315.329	1.166	50	50	DDGA	
CCCCCC(=O)NNC(=O)c1c(O)[nH]c2ccccc2c1=O	18208489	DLDRUJLEASCBNS-UHFFFAOYSA-N	317.345	1.575	50	50	DDGA	
Cc1ocnc1C(=O)NNC(=O)[C@H]1CC[C@@H](n2cccc2)CC1	2325783735	YINJHLWRPPKVMJ-BETUJISGSA-N	316.361	1.977	50	50	DDGA	
C[C@@H](Cl)C(=O)N1CCN(C(=O)NC2CCCCC2)CC1	1875364229	KYSHFBBFWJBHCA-LLVKDONJSA-N	301.818	1.800	50	50	DDGA	
C[C@@H](Cl)C(=O)N[C@H]1CCCC[C@H]1n1cc(C(C)(C)O)nn1	1875380106	FPIICONWIPMRLW-OUAUKWLOSA-N	314.817	1.733	50	50	DDGA	
O=C1CC(CC(=O)N/N=C/c2ccccc2Br)=NN1	100731475	UTXAYXAVKAIRGT-VGOFMYFVSA-N	323.150	1.165	50	50	DDGA	
COc1nc[nH]c1C(=O)N/N=C/C=C/c1ccc([N+](=O)[O-])cc1	22343051	BTDLYJRPBINUAP-SGDCOSDQSA-N	315.289	1.756	50	50	DDGA	
C[C@@]1(C(=O)Nc2cnc3c(c2)CNCC3)C[C@H]1Br	1616039685	SYYZRGUSBLZIRN-DGCLKSJQSA-N	310.195	1.839	50	50	DDGA	
Cn1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)ccc1=O	436264	SYQAPEVRPGBBLD-OVCLIPMQSA-N	300.274	1.057	50	50	DDGA	
COc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)c(OC)c1	19868128	BYHZJYNSCVQARU-UHFFFAOYSA-N	314.370	1.922	50	50	DDGA	
NNC(=O)c1ccn(COc2cccc(C(F)(F)F)c2)n1	2535592	XCYKYVJCXNKDBE-UHFFFAOYSA-N	300.240	1.542	50	50	DDGA	
COc1ccccc1C(=O)NNC(=O)[C@H]1CCCC[C@@H]1C(=O)O	5515022	YABMYXCOYFFTDF-QWRGUYRKSA-N	320.345	1.347	50	50	DDGA	
CNC(=S)NNC(=O)[C@@H](C)Oc1ccc(C(C)(C)C)cc1	6824046	NRCFVMYNAYZGAS-SNVBAGLBSA-N	309.435	1.877	50	50	DDGA	
Cc1cccc(OCC(=O)N/N=C/c2ccc(O)cc2O)c1	584734	SNEKDEROPVENOW-RQZCQDPDSA-N	300.314	1.935	50	50	DDGA	
NNC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O	150433	PKVLXZKFXVVDOX-UHFFFAOYSA-N	300.343	1.115	50	50	DDGA	
Cc1cc(Cl)ccc1OCC(=O)NNC(=O)c1cnccn1	200503	CBCDCNRBQNLIQI-UHFFFAOYSA-N	320.736	1.278	50	50	DDGA	
CCN(Cc1ccccc1)C(=O)c1ccc(Cl)c(B(O)O)c1	169744204	RCIJHEIPQBGXBD-UHFFFAOYSA-N	317.581	1.682	50	50	DDGA	
Cn1c(=O)cc(C(=O)NNC(=O)c2ccccc2)c2ccccc21	276138	IVERNAGHYRYCLU-UHFFFAOYSA-N	321.336	1.613	50	50	DDGA	
O=C(CCl)NCCc1ccc(N2CCOCC2)c(F)c1	1875367302	RVLZGNQAAGWJGQ-UHFFFAOYSA-N	300.761	1.560	50	50	DDGA	
NNC(=O)c1cnn2c1N[C@H](c1ccccc1)C[C@H]2C(F)F	2738147	INMDACFFQUQKLE-QWRGUYRKSA-N	307.304	1.850	50	50	DDGA	
CC1(C)[C@H]2CC[C@]1(C)/C(=N/NC(=O)CN1C(=O)[C@H]3C[C@@H]3C1=O)C2	1875390228	JJNWHRVFLZFOJQ-MXFJIAIQSA-N	317.389	1.310	50	50	DDGA	
CC(=O)NN(O)[C@H]1N(C)C(=O)N(Cc2ccccc2)C1(C)C	175018	JPDYLZBRWKILII-CYBMUJFWSA-N	306.366	1.401	50	50	DDGA	
O=C(N/N=C/c1ccc2c(c1)OCO2)c1cn2c(n1)CCCC2	43761236	TYYRUPJRBWTUKF-CAOOACKPSA-N	312.329	1.712	50	50	DDGA	
O=C(O)[C@@H](Br)[C@H](Br)CBr	3074798	ONAAHORAKSRPPP-GBXIJSLDSA-N	324.794	1.993	50	50	DDGA	
C[C@H](Cl)C(=O)NC1CCN(CC(=O)Nc2ccccc2)CC1	1875363561	JMHSILVQTIPUEH-LBPRGKRZSA-N	323.824	1.833	50	50	DDGA	
O=C(N/N=C/C=C\c1ccccc1[N+](=O)[O-])c1ccc(O)nn1	15745933	WVJDLHYHFXPNAG-WURXWAMFSA-N	313.273	1.519	50	50	DDGA	
O=C1NC[C@H](c2ccccc2)[C@H]1C(=O)N/N=C\c1cccnc1	32614439	IXYMHFSREYCOFO-PZZZEZCFSA-N	308.341	1.062	50	50	DDGA	
CC[C@H](NC(=O)c1ccc(B(O)O)c(C=O)c1)C1CCCCC1	2325873454	HTWQWIBALFXEDG-INIZCTEOSA-N	317.194	1.268	50	50	DDGA	
OB(O)c1c(F)cc(Br)cc1OCc1ccccc1	169902022	GRLVPXMDOXTRPY-UHFFFAOYSA-N	324.942	1.847	50	50	DDGA	
C[C@@H]1CN2CCN1C[C@@H]2C(=O)NNc1ccc2ccccc2n1	1335323478	HQFIUXYHAXMBEW-IUODEOHRSA-N	311.389	1.066	50	50	DDGA	
CC(C)(C)CC(=O)NNS(=O)(=O)c1cnc(Cl)c(F)c1	277635372	KPHQEZAQOLKZBM-UHFFFAOYSA-N	323.777	1.620	50	50	DDGA	
COc1ccccc1NC(=O)C(=O)N/N=C/c1ccc(F)cc1	2568385	PYYNKDVOWBZIAD-VCHYOVAHSA-N	315.304	1.923	50	50	DDGA	
O=[P@](O)(c1ccccc1)c1nccn1-c1ccc(Cl)nn1	8382269	HQQMLDMUNVJVJR-UHFFFAOYSA-N	320.676	1.537	50	50	DDGA	
COC(=O)C1=C(C)OC(N)=C(C#N)[C@]12C(=O)Nc1ccccc12	50141	VAFPLRVGDUHTRR-INIZCTEOSA-N	311.297	1.048	50	50	DDGA	
COc1cc(/C=N/NC(=O)c2cc(C)n[nH]2)cc(OC)c1OC	18240570	CULKLZBSGQSTIR-LZYBPNLTSA-N	318.333	1.508	50	50	DDGA	
C[C@@H]1CCc2c(C(=O)NNC(=O)/C=C/C(=O)O)csc2C1	2785271	OCAOASTZSQBHDR-WTSVBCDHSA-N	308.359	1.275	50	50	DDGA	
COc1ccc(/C(C)=N/NC(=O)c2cc(C)n[nH]2)cc1OC	46605	WQJAMJPKYVCVBO-LICLKQGHSA-N	302.334	1.889	50	50	DDGA	
COc1ccc(/C=N\NC(=O)c2cnccn2)c(OC)c1OC	12420128	SQWXVIKYOSZLPF-LSCVHKIXSA-N	316.317	1.266	50	50	DDGA	
CC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](CC(C)C)[C@H]2C1	34954801	OMYWPGVFOUUMNX-HOTGVXAUSA-N	323.400	1.837	50	50	DDGA	
Cc1ccc(NC(=S)NNC(=O)c2cc(C)n(C)n2)cc1	373303	FTBIZYJDUKXRAK-UHFFFAOYSA-N	303.391	1.668	50	50	DDGA	
CN(C)c1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1	1754336	JCHAQFYARVCIMM-UDWIEESQSA-N	324.384	1.633	50	50	DDGA	
O=C(NNC(=S)NCc1ccc(F)cc1)c1ccncc1	1118497	QXEQTIVWNLJZQE-UHFFFAOYSA-N	304.350	1.530	50	50	DDGA	
CCNC(=S)NNC(=O)C1CCN(Cc2ccccc2)CC1	8873176	WAWWCVNYBJNRAU-UHFFFAOYSA-N	320.462	1.414	50	50	DDGA	
CCCc1ccc(OCC(=O)NNC(=O)c2cccnc2)cc1	47210	YZVRKGKKZYRGFR-UHFFFAOYSA-N	313.357	1.874	50	50	DDGA	
O=C(N/N=C\c1cccnc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	32609460	QTJJUDJTOICKJM-NVNXTCNLSA-N	315.245	1.662	50	50	DDGA	
COc1cccc(OC)c1C(=O)NNC(=O)c1ccccc1O	299445	NHBHUPPOSSJZSN-UHFFFAOYSA-N	316.313	1.484	50	50	DDGA	in-vitro
CCOC(=O)c1c(NC(=O)CCl)sc(C(N)=O)c1C	2379759	CEIOBEXWUWBOMH-UHFFFAOYSA-N	304.755	1.509	50	50	DDGA	
CC(=O)NCCN(C(=O)[C@@H](C)Cl)[C@@H](C)C(=O)OC(C)(C)C	1875303523	BYJCPJQBRUULHD-ZJUUUORDSA-N	320.817	1.309	50	50	DDGA	
CCOc1ccc(NC(=O)NNC(=O)c2cccnc2)cc1	612221	QIOPPFYSMGSNPQ-UHFFFAOYSA-N	300.318	1.947	50	50	DDGA	
O=C(N/N=C/c1ccc(C(=O)O)cc1)C(=O)Nc1ccccc1	2897767	CLBIDRNKJPIFSA-LICLKQGHSA-N	311.297	1.474	50	50	DDGA	
N#CC1=C(N)Oc2nc[nH]c(=O)c2[C@@H]1c1ccc(Cl)cc1	8951556	ZCFGSEVJIHZAHF-SNVBAGLBSA-N	300.705	1.641	50	50	DDGA	
O=C(NNC(=O)c1ccccn1)NC12CC3CC(CC(C3)C1)C2	5041239	FNGIRWOCNKJLAL-UHFFFAOYSA-N	314.389	1.994	50	50	DDGA	
CC(C)(C)c1ccc(OCC(=O)NNC(=O)[C@H]2CCCO2)cc1	259653	UFJLKZAUOMEQMC-CQSZACIVSA-N	320.389	1.689	50	50	DDGA	
CN(C)/C=C(\C#N)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1	575442400	JPNXRWFTGPELFB-VAWYXSNFSA-N	308.382	1.035	50	50	DDGA	
C[C@]1(C(=O)Nc2cnc3c(c2)CNCC3)C[C@H]1Br	1616039687	SYYZRGUSBLZIRN-YPMHNXCESA-N	310.195	1.839	50	50	DDGA	
CC(C)[C@H](O)CN1C=C(C#N)C(=O)N[C@H]1NC1CCCCC1	252427690	BUPZYHLMZROZON-GDBMZVCRSA-N	306.410	1.048	50	50	DDGA	
COc1cc(/C=C(/C#N)S(N)(=O)=O)ccc1OC(F)F	170619847	SBIUHTJKRULOCR-YWEYNIOJSA-N	304.274	1.450	50	50	DDGA	
Cc1cc(C)n2nc(C(=O)N/N=C/c3ccc(O)cc3)nc2n1	131977	YPIHSGABIZFVIM-LZYBPNLTSA-N	310.317	1.211	50	50	DDGA	
N#Cc1ccc(NNC(=O)Cc2nnc(O)c3ccccc23)nc1	1654806568	LMMITMNKPKUYLX-UHFFFAOYSA-N	320.312	1.288	50	50	DDGA	
Cn1cc(Br)c(C(=O)NNC(=O)c2ccccc2)n1	52293	KLMDTDQQOYJGML-UHFFFAOYSA-N	323.150	1.257	50	50	DDGA	
O=S1(=O)C[C@H](Br)[C@](Cl)(Br)C1	1083689	BPTGGFRVUKNIBY-IMJSIDKUSA-N	312.410	1.508	50	50	DDGA	
O=S1(=O)C[C@H](Br)[C@@](Cl)(Br)C1	1083690	BPTGGFRVUKNIBY-IUYQGCFVSA-N	312.410	1.508	50	50	DDGA	
O=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(O)cc1	4992193	HSIUXHCOBXPUCL-UHFFFAOYSA-N	318.245	1.966	50	50	DDGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(N)=O)cc2)cc1	478832	IYEZNGICXXYGTQ-VCHYOVAHSA-N	313.313	1.917	50	50	DDGA	
O=C(N/N=C/c1cccc(O)c1O)c1cccc([N+](=O)[O-])c1	1959412	DXNWKAFGRKOFPN-OVCLIPMQSA-N	301.258	1.770	50	50	DDGA	
C[C@@H](Cl)C(=O)N1CCC(C)(CN2CCN(C)CC2)CC1	1875377572	HNZYHXDIRMDKPJ-CYBMUJFWSA-N	301.862	1.490	50	50	DDGA	
O=C(CCl)NC[C@@H]1CN(c2ccc(Cl)cc2)CCO1	1348503464	SVBFGVRXGJWPTE-GFCCVEGCSA-N	303.189	1.900	50	50	DDGA	
COC(=O)C1=C(C(C)=O)[C@H](c2ccc(C)cc2)C(C#N)=C(N)O1	2786137	JANWLSGGHCKVNF-CQSZACIVSA-N	312.325	1.819	50	50	DDGA	
C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)[C@@H](C)Cl)cc1	20203536	BCNYBSWVMALRQB-SSDOTTSWSA-N	304.755	1.918	50	50	DDGA	
COc1ccccc1/C=N/NC(=O)CC[C@H]1C(=O)NN=C1C	100608233	LUWSIDFEEOVGPD-GFQQVXNGSA-N	302.334	1.047	50	50	DDGA	
CC(=O)NCCN(C(=O)[C@H](C)Cl)[C@@H](C)C(=O)OC(C)(C)C	1875303521	BYJCPJQBRUULHD-UWVGGRQHSA-N	320.817	1.309	50	50	DDGA	
C[C@]1(C(=O)NNC(=O)c2ccccc2Cl)CCCNC1=O	225431066	IITIAGOWEMSFEA-AWEZNQCLSA-N	309.753	1.017	50	50	DDGA	
C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1ccccc1Cl	5010192	VINNEDPDUAJQSC-NTUHNPAUSA-N	323.700	1.041	50	50	DDGA	
O=C(NN(c1ccccc1)[C@@H]1CCS(=O)(=O)C1)c1ccco1	3169782	WGTORRNUXHRMHH-CYBMUJFWSA-N	320.370	1.618	50	50	DDGA	
Cc1ccc(Cl)cc1NC(=O)C(=O)NN=C1CCN(C)CC1	55455745	LRPHVHVPCGJVIA-UHFFFAOYSA-N	322.796	1.785	50	50	DDGA	
Cc1ccsc1C(=O)NNC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)O	135936330	SRUGCRNUVIHRLB-XWLWVQCSSA-N	322.386	1.564	50	50	DDGA	
Cc1occc1C(=O)NNC(=O)Nc1ccc([N+](=O)[O-])cc1	5042029	FUOQNMUOYWZNQP-UHFFFAOYSA-N	304.262	1.963	50	50	DDGA	
CC(C)(C)OC(=O)N1C[C@@H](CNC(=O)CCl)OCC1(C)C	1875372445	GJLUPUNOSQIUQH-SNVBAGLBSA-N	320.817	1.756	50	50	DDGA	
C[C@]1(C(=O)Nc2cnc3c(c2)CNCC3)C[C@@H]1Br	1616039672	SYYZRGUSBLZIRN-AAEUAGOBSA-N	310.195	1.839	50	50	DDGA	
COc1ccc(OCC(=O)NNC(=O)c2cccs2)cc1	320261	JJUZCFDZENJSAB-UHFFFAOYSA-N	306.343	1.597	50	50	DDGA	
O=C(CCl)N1CCOC[C@@H]1c1noc(-c2ccccc2)n1	1875374833	GTXVSNNRDGQNBL-LLVKDONJSA-N	307.737	1.875	50	50	DDGA	
O=C(N/N=C\c1ccccc1C(F)(F)F)c1ccc(O)nn1	15723086	OFGWPUQXVHBJPX-IDUWFGFVSA-N	310.235	1.965	50	50	DDGA	
CNC(=S)NNC(=O)COc1ccc(Cl)cc1Cl	6734703	UGRYDGYJNAQGCV-UHFFFAOYSA-N	308.190	1.497	50	50	DDGA	
COC(=O)c1ccc(/C=N/NC(=O)[C@@H](O)c2ccccc2)cc1	220061	CFMSGHYNDRCQEZ-LZNAANCOSA-N	312.325	1.657	50	50	DDGA	
CCOc1ccccc1[C@H]1C(C#N)=C(N)Oc2nc[nH]c(=O)c21	3971918	HXGWJGJWOJIVTE-LBPRGKRZSA-N	310.313	1.387	50	50	DDGA	
COC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1ccc([N+](=O)[O-])cc1	98041	BGYPJIWKYOTJRP-ZDUSSCGKSA-N	315.285	1.849	50	50	DDGA	
O=C1Nc2ccccc2/C1=N\NC(=O)c1ccccc1[N+](=O)[O-]	4587765	KKTWWKMJJOSDGY-UHFFFAOYSA-N	310.269	1.681	50	50	DDGA	
O=C(NNC(=O)C1CCN(Cc2ccccc2)CC1)C1CC1	5768910	HIGGCWVKQQBAHF-UHFFFAOYSA-N	301.390	1.456	50	50	DDGA	
COc1c(O)ccc(/C=N/NC(=O)c2ccccn2)c1[N+](=O)[O-]	5005440	GZQRBIMIBSDXCU-LZYBPNLTSA-N	316.273	1.468	50	50	DDGA	
O=C(CSc1ncccn1)N/N=C/c1ccccc1[N+](=O)[O-]	233665	QJNGYQVKFDZIPX-LZYBPNLTSA-N	317.330	1.627	50	50	DDGA	
O=C(Nc1ccccc1Cl)c1cc(B(O)O)ccc1Cl	169744413	NDPXQPNFRRTCMV-UHFFFAOYSA-N	309.945	1.926	50	50	DDGA	
Cn1cccc1-c1cc(C(=O)N/N=C/c2ccccc2O)[nH]n1	5314376	DHVKAKHBRBAQCI-LICLKQGHSA-N	309.329	1.885	50	50	DDGA	
C[C@H](Cl)C(=O)N[C@@H]1CC(=O)N([C@H]2C[C@@H]2c2ccccc2)C1	1875363939	DSKXQGKSFMTZNU-ASEORRQLSA-N	306.793	1.887	50	50	DDGA	
O=S1(=O)[C@@H](I)[C@H]2CCCCN1C2	43199283	FAZQRGDBZLVNEF-NKWVEPMBSA-N	301.149	1.193	50	50	DDGA	
O=C(Nc1cccc(Cl)c1)c1cc(B(O)O)ccc1Cl	169744229	DJHHAMYYXMLKQZ-UHFFFAOYSA-N	309.945	1.926	50	50	DDGA	
O=C(NNC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccco1	2899223	ZPKMUYWONZCZMP-UHFFFAOYSA-N	322.136	1.874	50	50	DDGA	
C=CCNC(=O)CC(=O)N/N=C/c1cccc(Br)c1	2901548	HZNSLMYSUFUODF-CXUHLZMHSA-N	324.178	1.592	50	50	DDGA	
O=C(N/N=C\c1ccc([N+](=O)[O-])cc1)c1n[nH]c2c1CCCC2	33305667	FDEAIFZHGZAMTG-SXGWCWSVSA-N	313.317	1.961	50	50	DDGA	
CC1(C)[C@H]2CC[C@]1(C)/C(=N/NC(=O)CN1C(=O)[C@@H]3C[C@H]3C1=O)C2	1875390229	JJNWHRVFLZFOJQ-PDKYCUPLSA-N	317.389	1.310	50	50	DDGA	
O=C(NNS(=O)(=O)c1ccc(Cl)c(O)c1)C1CCCC1	585136904	YHLZIUYSNPTYBB-UHFFFAOYSA-N	318.782	1.545	50	50	DDGA	
COCCNC(=S)NNC(=O)c1ccc(Cl)cc1Cl	2851312	VEIXAKSGGQESNB-UHFFFAOYSA-N	322.217	1.749	50	50	DDGA	
CC1=NNC(=O)[C@@H]1CCC(=O)N/N=C/c1cccc(Cl)c1	100151753	LOXPFEJHTVKAIQ-GGNJANJASA-N	306.753	1.692	50	50	DDGA	
O=S(=O)(CCCCCl)N1CCC(O)(C(F)(F)F)CC1	154872852	ZBCMYICUZCFEPV-UHFFFAOYSA-N	323.764	1.724	50	50	DDGA	
Cc1ccc(-n2nc(C(F)(F)F)cc2OCC(=O)NN)cc1	2534386	MYIIMDSJVJXBND-UHFFFAOYSA-N	314.267	1.568	50	50	DDGA	
O=C(NNC(=O)[C@H]1C[C@H]2CC[C@H]1O2)c1coc(C2CCC2)n1	846383076	QSIDAMOIVBSDRQ-JFGNBEQYSA-N	305.334	1.271	50	50	DDGA	
O=C(NNC(=O)N1CCC(c2ccco2)CC1)c1ncccn1	852384442	CTMXYGRIPJVQOF-UHFFFAOYSA-N	315.333	1.304	50	50	DDGA	
CC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)[C@H]1c1ccco1	5020090	SLABZIVVNANDMK-AWEZNQCLSA-N	317.370	1.783	50	50	DDGA	
O=C(NNC(=S)NC(=O)c1ccccc1)c1ccncc1	2379883	ZPFCLBUPXVZSJN-UHFFFAOYSA-N	300.343	1.031	50	50	DDGA	
Cc1ccc(Cl)cc1NC(=O)c1cc(F)cc(B(O)O)c1	169744074	JMOZMYDDUWRSAA-UHFFFAOYSA-N	307.517	1.720	50	50	DDGA	
O=C(Cc1c(F)cccc1Cl)NNC(=S)NC1CC1	6828595	ZSVVESNJKMFFKA-UHFFFAOYSA-N	301.774	1.679	50	50	DDGA	
CC(=O)N/N=C\c1ccc(Cn2cc(Cl)c([N+](=O)[O-])n2)o1	17032367	QQHIMNBPKDROME-PQMHYQBVSA-N	311.685	1.556	50	50	DDGA	
CC(C)(C)OC(=O)N1CCC(Oc2ccc(B(O)O)cc2)CC1	198319682	PZTGXHYYZOUJKU-UHFFFAOYSA-N	321.182	1.145	50	50	DDGA	
O=C(CCl)NCCN1CCc2c(Cl)cccc2C1=O	1875377858	PIQDWIKLLVGBOO-UHFFFAOYSA-N	301.173	1.693	50	50	DDGA	
O=C(NNC(=O)[C@H]1CCO[C@@H]1c1ccccc1)[C@@H]1CCCS1	276776835	ULDAVIPGGMCAMH-MELADBBJSA-N	320.414	1.807	50	50	DDGA	
Cc1c(Cl)c(C(=O)NNC(=S)NCC(C)C)nn1C	2111712	HIWYHXMLJKSXAC-UHFFFAOYSA-N	303.819	1.147	50	50	DDGA	
C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1cccc(Cl)c1	5009818	CYYZSGYEAZJPDJ-NTUHNPAUSA-N	323.700	1.041	50	50	DDGA	
CCCC[C@@H](CC)CNC(=O)c1ccc(B(O)O)c(Cl)c1	169744152	YAXJLQBYHYNQGP-LLVKDONJSA-N	311.618	1.966	50	50	DDGA	
Cc1cc(C)cc(NC(=O)c2ccc(Cl)c(B(O)O)c2)c1	169744345	XHTDXYWDAGXBKN-UHFFFAOYSA-N	303.554	1.889	50	50	DDGA	
CNC(=S)NNC(=O)[C@@H](C)Oc1cc(C)ccc1Cl	6788002	KKXSXHKUJDMUAK-MRVPVSSYSA-N	301.799	1.541	50	50	DDGA	
Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NN)c2)cc1	292265	ONHXHQVRCDLTBX-UHFFFAOYSA-N	305.359	1.399	50	50	DDGA	
NC(=S)NNC(=O)c1ccccc1OCc1ccccc1	5047708	XZWPTBUJRQBAAU-UHFFFAOYSA-N	301.371	1.744	50	50	DDGA	
Cc1nn(C)c(NNC(=O)[C@@H](C)Sc2ccccn2)c1C#N	1875344817	NHHRVDNNNHXAGD-SNVBAGLBSA-N	316.390	1.619	50	50	DDGA	
Cc1nn(C)c(NNC(=O)[C@@H]2C[C@@H]2c2cccc(F)c2)c1C#N	1875345186	VJPYKENIRACFCD-CHWSQXEVSA-N	313.336	1.986	50	50	DDGA	
CCOC(=O)C1=C(CCl)NC(=O)N[C@@H]1c1cnn(CC)c1	4294255	AIOBCRFZCPVKNU-LLVKDONJSA-N	312.757	1.313	50	50	DDGA	
O=C(Nc1conc1-c1ccccc1)c1ccc(B(O)O)cc1	1875380726	XNWRXXQXWSXKJU-UHFFFAOYSA-N	308.102	1.274	50	50	DDGA	
COC(=O)c1[nH]c2ccccc2c1/C=C(\C#N)S(C)(=O)=O	1402236	KBOZIZWZKKRHQF-VQHVLOKHSA-N	304.327	1.864	50	50	DDGA	
COCC(=O)NNC(=S)Nc1ccc(Cl)cc1Cl	6490495	VBIAZGNXTHBYAE-UHFFFAOYSA-N	308.190	1.957	50	50	DDGA	
O=S(=O)(N1CCC[C@@H](c2cc[nH]n2)C1)C1(CCl)CC1	1775990309	WRCGZYMHBYGEMT-SNVBAGLBSA-N	303.815	1.690	50	50	DDGA	
CCOC(=O)Cn1nc(C)c(/C=C(\C#N)C(=O)NC(C)C)c1C	222054478	VZANDTICEUULAT-NTUHNPAUSA-N	318.377	1.495	50	50	DDGA	
CC(C)(C)c1cc(C(=O)N/N=C2/C(=O)Nc3ccccc32)[nH]n1	2453950	KICPKHZOXMNNOU-UHFFFAOYSA-N	311.345	1.793	50	50	DDGA	
C[C@@H]1CC2=C(C(=O)O1)[C@@]1(C(=O)Nc3ccccc31)C(C#N)=C(N)O2	408283	IDYNBTYFRYALKA-RBHXEPJQSA-N	323.308	1.190	50	50	DDGA	
Cc1scc(C(=O)NNC(=S)NC[C@H]2CCCO2)c1C	8681109	ORWHXNOLPCVLAI-SNVBAGLBSA-N	313.448	1.653	50	50	DDGA	
O=C(OCc1ccccc1)N1C[C@H](O)[C@H](Br)C1	223667727	VAZVNQCDCZKURA-MNOVXSKESA-N	300.152	1.763	50	50	DDGA	
COc1ccc(/C=N/NC(=O)c2ccc(O)cc2O)cc1OC	2566710	HXVCUQVTJGBGRN-RQZCQDPDSA-N	316.313	1.879	50	50	DDGA	
CN1C(=O)[C@]2(C(C#N)=C(N)Oc3cc(O)ccc32)c2ccccc21	2225037	SXCWFXHKTSKRQU-GOSISDBHSA-N	319.320	1.741	50	50	DDGA	
CCOC(=O)C/C=C\CCNS(=O)(=O)CBr	43763470	CUPRAPKCIMFZSK-ARJAWSKDSA-N	314.201	1.158	50	50	DDGA	
CCN(CCNC(=O)CCl)C(=O)Cc1ccn(C(C)C)n1	1875384592	UODNOPTUTKGENK-UHFFFAOYSA-N	314.817	1.210	50	50	DDGA	
NC(=O)N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O	4996933	BAZNWWWZMVGBOG-QDEBKDIKSA-N	303.072	1.065	50	50	DDGA	
COC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1ccccc1[N+](=O)[O-]	2568796	KBOGTQWFIQLSKM-ZDUSSCGKSA-N	315.285	1.849	50	50	DDGA	
CC(C)[C@@H](Cn1nnc2ccccc2c1=O)NC(=O)CCl	8729585	WZQRLSKDUNPPDL-GFCCVEGCSA-N	308.769	1.171	50	50	DDGA	
C[C@@H](Cl)C(=O)NCc1nnc(-c2ccncc2F)s1	1875378026	UHUDXCPJBHODCZ-ZCFIWIBFSA-N	300.746	1.983	50	50	DDGA	
O=S(=O)(NCCBr)c1ccc(F)cc1F	15442761	WTGYPBGSINVZPN-UHFFFAOYSA-N	300.124	1.638	50	50	DDGA	
CN(C)c1ccc(/C=C(\C#N)c2n[nH]c(Cn3cncn3)n2)cc1	4049967	LPFONXIYMZCDSS-NTUHNPAUSA-N	320.360	1.575	50	50	DDGA	
C[C@@H](Cl)C(=O)NC[C@H](C(=O)N1CCOCC1)c1ccccc1	1875364501	NIKZQEJLDOIVCX-OCCSQVGLSA-N	324.808	1.373	50	50	DDGA	
C[C@H](Cl)C(=O)NCC[C@](O)(c1nccn1C)C(F)(F)F	1875364787	UFYDFRNWSSBQJB-XVKPBYJWSA-N	313.707	1.304	50	50	DDGA	
CC(C)(C)C(=O)NNC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1	13623078	JLTSCEPQFRYEGX-ZDUSSCGKSA-N	317.389	1.229	50	50	DDGA	
COc1ccc(Cl)cc1C(=O)NNC(=O)c1cccnc1	2881501	LZDGQFQGRIWKET-UHFFFAOYSA-N	305.721	1.818	50	50	DDGA	
Cc1ccc([C@@H](NC(=O)CCl)[C@@H](C)S(C)(=O)=O)cc1	1857785237	YOSSGECVLFBSSK-MFKMUULPSA-N	303.811	1.824	50	50	DDGA	
O=C(NNC(=O)c1ccc(O)cc1O)c1cccc(Cl)c1	436114	CLLJVBIEMDKOMY-UHFFFAOYSA-N	306.705	1.826	50	50	DDGA	
CNC(=S)NNC(=O)[C@@H](C)Oc1cc(Cl)ccc1Cl	17055910	NSMIXWPGINGTOX-ZCFIWIBFSA-N	322.217	1.886	50	50	DDGA	
O=C(O)CCCCCC(=O)NN=Cc1ccccc1C(=O)O	252458330	ABKJCDILEUEJSH-UHFFFAOYSA-N	306.318	1.870	50	50	DDGA	
O=C(CSc1ccccc1)NNC(=S)NC(=O)C1CC1	952964014	OJVJRKUTJOURBV-UHFFFAOYSA-N	309.416	1.211	50	50	DDGA	
CC1=C(C#N)[C@@](NC(=O)c2ccncc2)(C(F)(F)F)C(=O)N1	4698556	PQOXZNRCXOQHIG-LBPRGKRZSA-N	310.235	1.040	50	50	DDGA	
O=C(NNC(=O)c1ccncc1)NP1Oc2ccccc2O1	285907	AJYIHJAPGBJREQ-UHFFFAOYSA-N	318.229	1.724	50	50	DDGA	
COc1cccc(/C=N/NC(=O)C(=O)Nc2ccccc2)c1O	2899182	JJABGKPBFCXVKQ-LICLKQGHSA-N	313.313	1.490	50	50	DDGA	
CCOc1ccc(NC(=O)C(=O)NN=C2CCN(C)CC2)cc1	55433524	XHLZQXYFIQXMKH-UHFFFAOYSA-N	318.377	1.222	50	50	DDGA	
N#C/C(C(=O)CN1CCOCC1)=C1\Nc2ccccc2S1	1914993	AGQFTQJTXBUUJZ-PTNGSMBKSA-N	301.371	1.841	50	50	DDGA	
COC(=O)C1=C(C(OC)OC)OC(N)=C(C#N)[C@H]1c1ccco1	4529435	WERLGCSZFUOBAK-JTQLQIEISA-N	320.301	1.133	50	50	DDGA	
O=C(N/N=C1/C[C@H]2CC[C@H]1C2)C(=O)N/N=C1\C[C@H]2CC[C@H]1C2	253470496	OQLAOXNDCYBUFL-FOXVAADVSA-N	302.378	1.571	50	50	DDGA	
Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NN)cc1	1227603	XFCVQVUXEVOTTI-UHFFFAOYSA-N	305.359	1.399	50	50	DDGA	
NC(=O)NN=Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1	15723781	GGTJTPHRGQWAPN-UHFFFAOYSA-N	301.262	1.784	50	50	DDGA	
O=C(CN1CCCCCCC1)N/N=C/c1ccc([N+](=O)[O-])o1	293224	RULSHZZKCOFTTF-XNTDXEJSSA-N	308.338	1.904	50	50	DDGA	
Cc1ccc(F)cc1NC(=O)c1ccc(B(O)O)c(Cl)c1	169744603	IPQDQWKUSXIHGF-UHFFFAOYSA-N	307.517	1.720	50	50	DDGA	
CCOC(=O)/C(=N/Nc1ccccc1[N+](=O)[O-])C(=O)CCl	6438897	GNTADIOICOOKHU-RVDMUPIBSA-N	313.697	1.734	50	50	DDGA	
COc1ccc(CC(=O)NNC(=S)NC(=O)C(C)(C)C)cc1	4820605	OKFXDWBESRRZIM-UHFFFAOYSA-N	323.418	1.306	50	50	DDGA	
Cc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Cl)cc1)C(C#N)=C(N)O2	5080998	SSYYTBKVLDIOAY-NSHDSACASA-N	314.732	1.950	50	50	DDGA	
CC1=NNC(=O)[C@@H]1CCC(=O)N/N=C/c1ccc(Cl)cc1	100507944	STZQWDIRGLFPHN-GGNJANJASA-N	306.753	1.692	50	50	DDGA	
COc1ccc(NC(=O)C(=O)N/N=C/c2cccc(O)c2)cc1	4354679	DDEWUUACOMZIRD-LICLKQGHSA-N	313.313	1.490	50	50	DDGA	
Cc1ccc([C@H](NC(=O)CCl)[C@@H](C)S(C)(=O)=O)cc1	1857785238	YOSSGECVLFBSSK-ZWNOBZJWSA-N	303.811	1.824	50	50	DDGA	
N#CC1=C(N)Oc2c(oc(CO)cc2=O)[C@@H]1c1cccs1	141897	AWTDKQKZCHBNLU-NSHDSACASA-N	302.311	1.412	50	50	DDGA	
COc1cc([N+](=O)[O-])ccc1NC(=O)NNC(=O)C1CCCC1	17055949	DBVPWTBEBANVCC-UHFFFAOYSA-N	322.321	1.946	50	50	DDGA	
Cc1ccccc1CNC(=O)c1ccc(B(O)O)c(Cl)c1	169744606	IBEFIBNEEHFVKA-UHFFFAOYSA-N	303.554	1.258	50	50	DDGA	
COC(=O)CCC(=O)NNC(=O)c1ccc(Cl)cc1Cl	2131877	IDJHBPDAVCMPJP-UHFFFAOYSA-N	319.144	1.708	50	50	DDGA	
N#Cc1ccc(/C=N/NC(=O)c2nc3ccccc3[nH]c2=O)cc1	35653396	MWOHZQZUYLIRDV-VXLYETTFSA-N	317.308	1.559	50	50	DDGA	
C[C@@H](NC(=O)CCl)C1(O)CCN(C(=O)OC(C)(C)C)CC1	1875369787	HTKRHGUBMPKJDG-SNVBAGLBSA-N	320.817	1.492	50	50	DDGA	
C[C@H](Cl)C(=O)NCCN(C)S(=O)(=O)c1cccs1	1875364514	NLGPHNPNONDMHO-QMMMGPOBSA-N	310.828	1.112	50	50	DDGA	
O=C(NNC(=O)c1ccco1)c1cncc(-c2ccccn2)c1	2325730302	ZYCUEUMIHOCCMN-UHFFFAOYSA-N	308.297	1.811	50	50	DDGA	
Cc1cc(Cl)ccc1OCC(=O)NNC(=O)c1cccnc1	436057	XOSGMKIRBSZCQC-UHFFFAOYSA-N	319.748	1.883	50	50	DDGA	
O=C(NNC(=O)c1ccco1)Nc1ccc(F)cc1[N+](=O)[O-]	4794110	PEFHQECJTYGVFZ-UHFFFAOYSA-N	308.225	1.793	50	50	DDGA	
C[C@H](Cl)C(=O)N1C[C@H](C#N)[C@]2(C1)C(=O)Nc1ccccc12	1875377807	NYFOGYNRURZMCC-YHAQOWFVSA-N	303.749	1.486	50	50	DDGA	
CCS(=O)(=O)N1CCC([C@@H](C)N(C)C(=O)CCl)CC1	1350354498	ODQLTAGSPJJWCH-SNVBAGLBSA-N	310.847	1.134	50	50	DDGA	
O=C(NNC(=O)c1cnsn1)c1ccc(C2CCC2)nc1	2325767721	IEYFCVNWKGQENM-UHFFFAOYSA-N	303.347	1.275	50	50	DDGA	
C=CCNC(=S)NNC(=O)Cc1c(F)cccc1Cl	6317480	QEGMORLLTZWDGE-UHFFFAOYSA-N	301.774	1.703	50	50	DDGA	
COCCOCCOCCOCCOCCBr	216665265	BYGAERKSEUTLAH-UHFFFAOYSA-N	315.204	1.094	50	50	DDGA	
CN(C(=O)CCl)[C@H]1CS(=O)(=O)c2ccc(Cl)cc21	1875368896	DGWRUKWCGMGCLY-VIFPVBQESA-N	308.186	1.866	50	50	DDGA	
CCNC(=S)NNC(=O)[C@H](C)Oc1cccc(Cl)c1	5795344	QUBVZHXTQULGJQ-QMMMGPOBSA-N	301.799	1.623	50	50	DDGA	
CCOC(=O)C1=C(N)OC(CCl)=C(C#N)[C@@H]1c1cccnc1	369424	IXTPADXWMNDVNG-LBPRGKRZSA-N	319.748	1.945	50	50	DDGA	
C=CCNC(=S)NNC(=O)[C@H](C)Oc1ccc(OC)cc1	6520896	RIVFYAAMNIRIKC-JTQLQIEISA-N	309.391	1.144	50	50	DDGA	
C/C(=N/NC(=O)c1nc2nc(C)cc(C)n2n1)c1ccc(O)cc1	13645846	PYIMSAILBYCOIL-ODLFYWEKSA-N	324.344	1.601	50	50	DDGA	
N#CC1=C(N)Oc2c(oc(CO)cc2=O)[C@H]1c1ccccc1F	95921769	DXFBCVLEJBUPDS-ZDUSSCGKSA-N	314.272	1.489	50	50	DDGA	
C[C@@H](Cl)C(=O)NCc1nnc2ccc(C(F)(F)F)cn12	1875364825	UZPXOZQNUNHLKT-ZCFIWIBFSA-N	306.675	1.992	50	50	DDGA	
COc1ccc(Cn2nnc3c2C(=O)OC3=O)cc1C(C)(C)C	101352497	KQOVZEBIXFGIRB-UHFFFAOYSA-N	315.329	1.943	50	50	DDGA	
CCc1cc(C(=O)NNC(=S)NC[C@@H]2CCCO2)cs1	8828949	CDVOUCGJZSXISI-JTQLQIEISA-N	313.448	1.598	50	50	DDGA	
N=C(Cn1cncn1)NNC(=O)c1ccc(Cl)cc1Cl	1385297	VOKJNQXPLXPALN-UHFFFAOYSA-N	313.148	1.497	50	50	DDGA	
Nc1nonc1NC(=O)N/N=C/c1ccc(C(F)(F)F)cc1	246369	JJPOZOOPGRFERN-FZSIALSZSA-N	314.227	1.826	50	50	DDGA	
O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cccc([N+](=O)[O-])c1	2711749	SUPOWFAECZKOCS-NTUHNPAUSA-N	304.218	1.860	50	50	DDGA	
O=C(Cc1ccccc1)NCC(=O)N/N=C/c1cccs1	2894461	JXHBHXVCIGPELG-LICLKQGHSA-N	301.371	1.557	50	50	DDGA	
COc1ccc(OC)c(/C=N/NC(=O)CN2CCSCC2)c1	4990377	UWBUUMATAXXUJJ-MHWRWJLKSA-N	323.418	1.203	50	50	DDGA	
O=S(=O)(CBr)NCc1cccc2nsnc12	952993035	USXVTQYDEGCSTE-UHFFFAOYSA-N	322.209	1.463	50	50	DDGA	
CCOc1cc(/C=C(\C#N)C(=O)NC[C@@H]2CCCO2)ccc1O	227282	WDSQPHKRUFHJRX-CZAWJFPGSA-N	316.357	1.993	50	50	DDGA	
O=C(N/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccccn1	438693	DSMGIKJNQWEQFF-FRKPEAEDSA-N	314.257	1.482	50	50	DDGA	
Cc1ccc(S(=O)(=O)NNC(=O)COc2ccccc2)cc1	276704	BMFZJIXJBQVQTR-UHFFFAOYSA-N	320.370	1.384	50	50	DDGA	
N#C/C(=C\c1ccoc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	6829111	WXYAUAVAQBTXHC-YRNVUSSQSA-N	317.326	1.473	50	50	DDGA	
O=C(NNc1nc(O)c2ccccc2n1)c1ccc2cc[nH]c2n1	782850756	BUTOHHNVQQJNFT-UHFFFAOYSA-N	320.312	1.969	50	50	DDGA	
NC(=O)[C@@H]1CCCN(Cc2cccc(CNC(=O)CCl)c2)C1	1116437568	HPPFMQPRVOVVLI-CQSZACIVSA-N	323.824	1.239	50	50	DDGA	
Cc1nn(C)c(NNC(=O)[C@H]2C[C@H]2c2cccc(F)c2)c1C#N	1875345189	VJPYKENIRACFCD-STQMWFEESA-N	313.336	1.986	50	50	DDGA	
CCOC(=O)/C(C#N)=C/N1CCN(c2ccc(F)cc2)CC1	2561964	VUXDOBQDOXGLEA-OUKQBFOZSA-N	303.337	1.918	50	50	DDGA	
CCOC(=O)[C@H]1[C@H]2C[C@@H](OC2=O)[C@@H](Br)[C@@H]1Cl	221694980	JKKDXLXBGLGRJZ-JAJWTYFOSA-N	311.559	1.482	50	50	DDGA	
Cc1ccsc1/C=N/NC(=O)[C@@H](C)Cn1cc([N+](=O)[O-])cn1	2785812	JKHAEJQQKPWWQB-XPWNQWCVSA-N	321.362	1.948	50	50	DDGA	
CCO[Si](CCCN1CCN(C)CC1)(OCC)OCC	169811422	LJSCMFMGPIFSDE-UHFFFAOYSA-N	304.507	1.672	50	50	DDGA	
C=CCn1c(CNc2ccccc2)nnc1SCC(=O)NN	66324347	WRSYYHZTEFEHOF-UHFFFAOYSA-N	318.406	1.158	50	50	DDGA	
C[C@@H]1CCCN(C(=O)[C@@H](NC(=O)CCl)c2cnn(C)c2)C1	1875378111	VTFWJHROHYNMDA-MFKMUULPSA-N	312.801	1.075	50	50	DDGA	
CCOCCCNC(=O)/C(C#N)=C/c1cnn(CCCl)c1	206206185	FVOHYOVJDQZEKE-MDWZMJQESA-N	310.785	1.572	50	50	DDGA	
O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccc(O)cc1O	238891	OXONIXZPWKJHMW-VIZOYTHASA-N	317.257	1.476	50	50	DDGA	
O=C(Nc1ccc(F)c(F)c1)c1ccc(B(O)O)c(Cl)c1	169744046	FXGMPHFDNWREFO-UHFFFAOYSA-N	311.480	1.550	50	50	DDGA	
CC1(C)CC(=NNC(=O)c2n[nH]c3c2CCC3)CC(C)(C)N1	4696871	ISHMLBFZXDRYDP-UHFFFAOYSA-N	303.410	1.925	50	50	DDGA	
O=C1Nc2ccccc2C12CN(S(=O)(=O)CCCCl)C2	1875289482	VTEFJLPPZMGVLG-UHFFFAOYSA-N	314.794	1.151	50	50	DDGA	
O=C(Cn1nnc(-c2ccccc2)n1)N/N=C\c1cccs1	5516982	FNICPSFCGHATMM-DHDCSXOGSA-N	312.358	1.552	50	50	DDGA	
O=C(CCS(=O)(=O)C(Cl)Cl)NCc1ccccc1	2905269	IISJJIIQDRDBSQ-UHFFFAOYSA-N	310.202	1.869	50	50	DDGA	
COc1cccc(/C=N/NC(=O)c2cc(O)cc(O)c2)c1OC	13322039	WMGLOHDWNZQDEA-RQZCQDPDSA-N	316.313	1.879	50	50	DDGA	
Cc1cc(C(=O)NNC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)cs1	245227347	CZGFSPZQBIMQAG-FSZOTQKASA-N	320.370	1.340	50	50	DDGA	
N#CC1=C(N)Oc2ccccc2[C@]12C(=O)Nc1cc(N)ccc12	528436	YFFMWXXDCVPWNZ-KRWDZBQOSA-N	304.309	1.593	50	50	DDGA	
Cc1ccccc1NC(=O)C(=O)N/N=C/c1ccc(O)cc1O	2530437	NASBONGYKKZBPT-RQZCQDPDSA-N	313.313	1.495	50	50	DDGA	
C=CCc1cccc2cc(C(=O)NNC(=O)CC#N)c(=O)oc12	4853043	MWJBJMKJJCTPCI-UHFFFAOYSA-N	311.297	1.196	50	50	DDGA	
Cc1ccsc1C(=O)NNC(=O)[C@@H]1CC=CC[C@H]1C(=O)O	372661	HIMMHTKKVBULHV-NXEZZACHSA-N	308.359	1.485	50	50	DDGA	
CCOC(=O)C1=C(CCl)OC(N)=C(C#N)[C@@H]1c1cccnc1	58562	ANYUTPWNLBVTJA-LBPRGKRZSA-N	319.748	1.945	50	50	DDGA	
CCc1[nH]nc2c1[C@H](c1ccc(C(=O)OC)cc1)C(C#N)=C(N)O2	614466	VFZCZZLQAIOXBO-CYBMUJFWSA-N	324.340	1.977	50	50	DDGA	
NNC(=O)[C@H]1CCCN(Cc2cccc(Br)c2)C1	16662272	BXRDIBYOHZEBEF-NSHDSACASA-N	312.211	1.651	50	50	DDGA	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCl)cc1	3245232	GFOAJYUXLKUWSF-UHFFFAOYSA-N	304.799	1.894	50	50	DDGA	
O=C(CCl)Nc1cc(SC[C@@H](O)CO)cc([N+](=O)[O-])c1	373963	HPXVJVYNGQMQIK-VIFPVBQESA-N	320.754	1.217	50	50	DDGA	
Cc1cc(C)nc(SCC(=O)N/N=C/c2ccncc2)n1	179341	QMZNPQZWNQPDMY-LZYBPNLTSA-N	301.375	1.731	50	50	DDGA	
COc1ccccc1/C=C(\C#N)c1nn(CCO)c(N)c1C#N	4481997	SWSNJJCUVIAHEF-XYOKQWHBSA-N	309.329	1.402	50	50	DDGA	
O=C(CO/N=C/c1ccccc1)N/N=C1\C(=O)Nc2ccccc21	7017177	GCDZHUVSVFKUKF-VCHYOVAHSA-N	322.324	1.510	50	50	DDGA	
CN1C(=O)[C@@]2(C(C#N)=C(N)Oc3cc(O)ccc32)c2ccccc21	2225038	SXCWFXHKTSKRQU-SFHVURJKSA-N	319.320	1.741	50	50	DDGA	
Cc1cccc(NC(=O)C(=O)NNC(=O)c2ccccc2C)c1	4992257	QNINTZJVJLRFAR-UHFFFAOYSA-N	311.341	1.703	50	50	DDGA	
O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1ccc(O)c(O)c1	95656	NSIHMTUHUCNWSO-VIZOYTHASA-N	317.257	1.476	50	50	DDGA	
Cc1c(NC(=O)[C@H](F)Cl)cccc1N1C(=O)CCNC1=O	2325897805	JNZLUWDFNBFADV-NSHDSACASA-N	313.716	1.914	50	50	DDGA	
CNC(=S)NNC(=O)[C@H](C)Oc1ccc(Cl)cc1C	6826099	DXFMKXMGWGWVBW-QMMMGPOBSA-N	301.799	1.541	50	50	DDGA	
CCOC(=O)[C@@H](Cc1ccccc1)/C(C)=N/NC(=O)CC#N	4085267	CDVGCEFBOCABFK-QCUKBLKESA-N	301.346	1.814	50	50	DDGA	
O=C(CCSSc1ccccn1)ON1C(=O)CCC1=O	71788592	JWDFQMWEFLOOED-UHFFFAOYSA-N	312.372	1.819	50	50	DDGA	in-vitro
CC1CCN(CCCOc2ccc(B(O)O)cc2Cl)CC1	230557642	CMYNBZRPQNBORL-UHFFFAOYSA-N	311.618	1.521	50	50	DDGA	
Cc1cccc(C(=O)NCC(=O)N/N=C/c2cccs2)c1	4209328	AJKFBXIDUNDALJ-RQZCQDPDSA-N	301.371	1.937	50	50	DDGA	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)NN	66324334	DVBQVUZLNWSOHB-UHFFFAOYSA-N	319.390	1.125	50	50	DDGA	
O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(B(O)O)c(Cl)c1	169744507	ORLCKFPJVILMDE-UHFFFAOYSA-N	320.497	1.180	50	50	DDGA	
Cc1ccccc1NC(=O)C(=O)NNC(=O)c1ccccc1C	4992226	CRMCUSWKMDMUCH-UHFFFAOYSA-N	311.341	1.703	50	50	DDGA	
O=[N+]([O-])c1cccc(P(=O)(O)c2cccc([N+](=O)[O-])c2)c1	17596237	JLEGDNVOQSBHTR-UHFFFAOYSA-N	308.186	1.724	50	50	DDGA	
CN(CCC1=CCCCC1)C(=O)c1ccc(B(O)O)c(C=O)c1	2325873677	PQBVEWBBDACFFS-UHFFFAOYSA-N	315.178	1.141	50	50	DDGA	
O=C1OC(=O)[C@H]2[C@H]1[C@H]1C[C@H]2[C@@H](Br)[C@H]1Br	100149711	HHFFMUZIOYHTFC-XLCKTPMPSA-N	323.968	1.479	50	50	DDGA	
Cc1cc2c(c(=O)[nH]1)[C@@H](c1ccc3c(c1)OCO3)C(C#N)=C(N)O2	9358820	PTPCYYFTAYQWOF-AWEZNQCLSA-N	323.308	1.630	50	50	DDGA	
CC[C@@H](C)NC(=S)NNC(=O)CCn1cc(Cl)cn1	2792689	UARWGQZBGRTCNK-MRVPVSSYSA-N	303.819	1.220	50	50	DDGA	
N#CC1=C(SCC(N)=O)NC(=O)[C@H](C#N)C12CCCCC2	9109496	MVKRKNBUOUPLBU-VIFPVBQESA-N	304.375	1.160	50	50	DDGA	
NNC(=O)C[C@@H](c1ccc(O)cc1)N1Cc2ccccc2C1=O	1404075	PRPYOAJDNPMOAU-HNNXBMFYSA-N	311.341	1.469	50	50	DDGA	
O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1cccc(F)c1	4283172	BTRKTWBAKXJIHT-AWQFTUOYSA-N	317.295	1.845	50	50	DDGA	
Cc1cn2c(n1)[C@H](C)C[C@H](C(=O)NNC(=O)c1ccccn1)C2	1875306946	QOUGNAHAWSYRIY-PWSUYJOCSA-N	313.361	1.171	50	50	DDGA	
COc1cccc(/C=N/NC(=O)Cn2nnc3ccccc32)c1	251962	FFVINTNSNUARML-LICLKQGHSA-N	309.329	1.590	50	50	DDGA	
O=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cccnc1	4117841	XSHYPUDMELYJEW-UHFFFAOYSA-N	303.234	1.655	50	50	DDGA	
CC(=O)Nc1ccc(C(=O)NNC(=O)[C@@H]2[C@H]3CCCC[C@H]32)cc1	244900229	ZYGRGGOWNUBICJ-FICVDOATSA-N	315.373	1.842	50	50	DDGA	
CC(C)(C)OC(=O)NN[C@@H]1CC(=O)N(c2ccccc2F)C1=O	2886262	OWSXQQAOXOHXIA-SNVBAGLBSA-N	323.324	1.487	50	50	DDGA	
C[C@H](Cl)C(=O)N(Cc1ccccc1)[C@H]1C=CS(=O)(=O)C1	1875363860	BZBHNULQRWTPLD-AAEUAGOBSA-N	313.806	1.953	50	50	DDGA	
COc1cc(C(=O)NN)cc(OCc2ccccc2)c1OC	391582	IKGVFEUACMPDJX-UHFFFAOYSA-N	302.330	1.886	50	50	DDGA	
Cc1ccc(/C=C(\C#N)C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	1449186	XKQHKVFDAFOULF-MAUPQMMJSA-N	304.371	1.205	50	50	DDGA	
C[C@@]1(C(=O)NNC(=O)c2ccccc2Cl)CCCNC1=O	225431111	IITIAGOWEMSFEA-CQSZACIVSA-N	309.753	1.017	50	50	DDGA	
CCN(C(=O)c1ccc(B(O)O)c(Cl)c1)c1ccccc1	169744541	QBURXEZTNWEWQK-UHFFFAOYSA-N	303.554	1.687	50	50	DDGA	
O=C(CNC(=O)NCc1ccco1)N/N=C/Cc1ccccc1	4828611	BCPGLNVRDUDDLT-DJKKODMXSA-N	314.345	1.424	50	50	DDGA	
COC(=O)CSC1=C(C#N)[C@@H](c2ccsc2)CC(=O)N1	8973117	DEUNITGWHVVPNT-SECBINFHSA-N	308.384	1.993	50	50	DDGA	aggregator
O=S(=O)(CCl)N1CCC(F)(Cc2ccccn2)CC1	1775992104	POLRBPYCBFVMEM-UHFFFAOYSA-N	306.790	1.954	50	50	DDGA	
CN1C(=O)[C@@]2(C(C#N)=C(N)OC3=C2C(=O)CCC3)c2ccccc21	89423	VXTHFLXWLSPJSP-GOSISDBHSA-N	321.336	1.632	50	50	DDGA	
O=C(NNC(=S)NC[C@H]1CCCO1)c1ccc(Cl)s1	610616	XSRIULFZEKSCMQ-SSDOTTSWSA-N	319.839	1.689	50	50	DDGA	
Cc1cc(OCC(=O)NNC(=O)CCC(=O)O)ccc1Cl	2110871	OQUTXBQBOVPKME-UHFFFAOYSA-N	314.725	1.039	50	50	DDGA	
COc1ccc(/C=N/NC(=O)c2nc3ccccc3[nH]c2=O)cc1	35653394	WASMYUMAQONMLU-VCHYOVAHSA-N	322.324	1.696	50	50	DDGA	
O=C(CNC(=O)NCc1ccccc1)N/N=C/c1ccco1	2141438	IDJVHOIBQCWNRQ-VCHYOVAHSA-N	300.318	1.229	50	50	DDGA	
C=CCNC(=O)C(=O)N/N=C/c1ccc(Cl)cc1Cl	2892470	WQEBPXIGDAIMAJ-FRKPEAEDSA-N	300.145	1.746	50	50	DDGA	
CCc1c(C)sc(NC(=S)NNC(C)=O)c1C(=O)OC	6489841	GHYQCWKSFBKEIX-UHFFFAOYSA-N	315.420	1.743	50	50	DDGA	
CCNc1ncc(C#N)cc1CN1CCN(C(=O)CCl)CC1	1875387046	LEGWKCQAECEARJ-UHFFFAOYSA-N	321.812	1.268	50	50	DDGA	
O=C(Cn1nnc2ccccc21)N/N=C/c1ccccc1C(=O)O	5897805	HTODRDUEICVIGR-RQZCQDPDSA-N	323.312	1.280	50	50	DDGA	
Nc1ccccc1C(=O)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	3880471	IOGOLWZAYXVYFY-UHFFFAOYSA-N	317.261	1.842	50	50	DDGA	
C/C(CC(=O)N1CCCC1)=N\NC(=O)C(=O)Nc1ccccc1	4690655	ILRAFUZXCIZSTA-LDADJPATSA-N	316.361	1.130	50	50	DDGA	
C[C@@H](Cl)C(=O)Nc1ccc([C@@]2(C)NC(=O)N(C)C2=O)cc1	1875378159	WOZSAFSYDHQCNN-XLKFXECMSA-N	309.753	1.649	50	50	DDGA	
C=CCNC(=S)NNC(=O)CSc1nc2ccccc2[nH]1	2543512	PWZZKVUUZVCYIT-UHFFFAOYSA-N	321.431	1.336	50	50	DDGA	
O=C(NNc1ncc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1	4981522	SIZOMQCYRGDTPB-UHFFFAOYSA-N	303.234	1.655	50	50	DDGA	
O=C(NNC(=O)c1nc(C2CC2)n2ccccc12)c1ccccn1	1875256246	LWJHXKOTYCLVBP-UHFFFAOYSA-N	321.340	1.682	50	50	DDGA	
CC(C)(CO)COB(O)c1ccccc1CBr	169743958	SVJVTKZDUBGZEH-UHFFFAOYSA-N	300.989	1.304	50	50	DDGA	
O=C(NCc1ccc(F)cc1)c1ccc(B(O)O)c(Cl)c1	169744587	RMLUOCIEJNIWKU-UHFFFAOYSA-N	307.517	1.089	50	50	DDGA	
C[C@@H](Cl)C(=O)NC1CCN(c2ncnc3[nH]cnc23)CC1	1875363447	AMNUNVLZGXSSAR-MRVPVSSYSA-N	308.773	1.065	50	50	DDGA	
CN(C)c1cccc(C(=O)NNC(=O)C[C@H]2C[C@@H](O)C2(C)C)c1	1775999954	ZDTHCYYBGDTERW-TZMCWYRMSA-N	319.405	1.311	50	50	DDGA	
COc1cccc(/C=N/NC(=O)CCc2c(C)n[nH]c2C)c1O	536190	STMXUIAVEBQUGX-RQZCQDPDSA-N	316.361	1.824	50	50	DDGA	
O=S1(=O)[C@H](I)[C@H]2CCCCN1C2	101083700	FAZQRGDBZLVNEF-BQBZGAKWSA-N	301.149	1.193	50	50	DDGA	
CCOC(=O)C1=C(N)OC(CCl)=C(C#N)[C@H]1c1cccnc1	369423	IXTPADXWMNDVNG-GFCCVEGCSA-N	319.748	1.945	50	50	DDGA	
COC(=O)c1ncnc(N2CCSSCC2)c1OC	685943707	MMBDUMMMUDAMRG-UHFFFAOYSA-N	301.393	1.473	50	50	DDGA	
O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cn2c(n1)CCCC2	43761225	QSBHBOFBILEDFY-CXUHLZMHSA-N	313.317	1.892	50	50	DDGA	
Cc1ccc(C(=O)NCC(=O)N/N=C/c2cccs2)cc1	4335753	DKUBEMSKFSKTJR-RQZCQDPDSA-N	301.371	1.937	50	50	DDGA	
C[C@H]1CC2=C(C(=O)O1)[C@@]1(C(=O)Nc3ccccc31)C(C#N)=C(N)O2	408282	IDYNBTYFRYALKA-QPFGOUBPSA-N	323.308	1.190	50	50	DDGA	
CCNC(=S)NNC(=O)COc1c(Cl)cccc1Cl	6655121	LRGNRMBWQXELTA-UHFFFAOYSA-N	322.217	1.887	50	50	DDGA	
Cc1cc(C)nc(SCC(=O)N/N=C/c2ccccn2)n1	179324	AFWGMPPNCHNGCO-LZYBPNLTSA-N	301.375	1.731	50	50	DDGA	
O=Cc1c(OCc2ccc(Cl)c(F)c2)cccc1B(O)O	2325825822	DFZDFMILTONNLX-UHFFFAOYSA-N	308.501	1.550	50	50	DDGA	
COC(=O)c1c(NC(=O)CCl)sc(C(=O)N(C)C)c1C	2513506	CPKOAESCGWDPGF-UHFFFAOYSA-N	318.782	1.722	50	50	DDGA	
C#CCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCl	1875389250	HVAAEHNBHQNOAV-AWEZNQCLSA-N	304.777	1.318	50	50	DDGA	
N#CC1=C(N)Oc2nc(O)[nH]c(=O)c2[C@@H]1c1ccc(Cl)cc1	103149	BQFPJAOKBASIPO-SECBINFHSA-N	316.704	1.347	50	50	DDGA	
COC(=O)c1ccccc1NC(=O)NNC(=O)c1ccoc1C	610133	FOFKHTINYDUIJL-UHFFFAOYSA-N	317.301	1.841	50	50	DDGA	
CC1(C)OB(c2cccc(C3(C(=O)NN)CC3)c2)OC1(C)C	170006519	DICLTQOGEANJOZ-UHFFFAOYSA-N	302.183	1.007	50	50	DDGA	
CCNC(=S)NNC(=O)[C@H](C)Oc1ccc(F)cc1Cl	6655164	DBKIPHBFURYNIN-ZETCQYMHSA-N	319.789	1.762	50	50	DDGA	
N#C/C(=C\c1ccc(Cl)cc1)C(=O)N[C@H]1CCS(=O)(=O)C1	2667325	XMFRZBHBMRLTBA-HJTPGIPUSA-N	324.789	1.550	50	50	DDGA	
CCOc1cc(/C=N/NC(=O)C(=O)N(CC)CC)ccc1O	4997479	UQRPGRBMSZAVMM-MHWRWJLKSA-N	307.350	1.109	50	50	DDGA	
COc1ccc2[nH]c(C(=O)NNc3c(C#N)c(C)nn3C)cc2c1	1875349845	PGRIHTWFTWVTNL-UHFFFAOYSA-N	324.344	1.847	50	50	DDGA	
C[C@H](Cl)C(=O)N1Cc2ccc(S(=O)(=O)N(C)C)cc2C1	1875376303	RWEKBFBOYHFLMX-VIFPVBQESA-N	316.810	1.406	50	50	DDGA	
O=S(=O)(NCc1ccc2c(c1)OCO2)C1(CCl)CC1	1775989296	JVOPLHXCAUSBFY-UHFFFAOYSA-N	303.767	1.606	50	50	DDGA	
COc1ccc(OC)c(/C=N/NC(=O)Cc2cccn2C)c1	230806	ZRYPWVZSMRFDTP-GZTJUZNOSA-N	301.346	1.735	50	50	DDGA	
CC(C)NC(=O)C(=O)NNC(=O)c1ccc(C(C)(C)C)cc1	4993949	KTYBCTWPCFBJJL-UHFFFAOYSA-N	305.378	1.270	50	50	DDGA	
Cc1nnc(SCC(=O)N/N=C/c2ccc(O)c(O)c2)s1	6319498	XVOROSYOQYZUBU-WLRTZDKTSA-N	324.387	1.500	50	50	DDGA	
O=C1CC(CC(=O)N/N=C/c2ccc(Cl)c(Cl)c2)=NN1	102302417	WFJJDAUNXQKANU-GIDUJCDVSA-N	313.144	1.710	50	50	DDGA	
CC(=NNC(=O)C[N+](=O)[O-])c1ccc(Br)cc1	245329094	XOGAFSSCMAQDCJ-UHFFFAOYSA-N	300.112	1.566	50	50	DDGA	
CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccoc3)[C@@H]2C1	5625563	UQZSHCCOGRMAGH-HUUCEWRRSA-N	305.341	1.635	50	50	DDGA	
COc1ccc2c3c([nH]c2c1)[C@H](C)N(CCC(=O)NN)CC3	300265	FGQITYLCLAEVLR-JTQLQIEISA-N	302.378	1.476	50	50	DDGA	biogenic
O=C(N/N=C/c1ccc(O)cc1O)[C@@H]1COc2ccccc2O1	291075	FAUXCKPFQQMESZ-IWAJPKQASA-N	314.297	1.388	50	50	DDGA	
O=C(COc1cccc2ccccc12)NNC(=O)[C@H]1CCCO1	441859	YNLGEOOSIKTHMM-OAHLLOKOSA-N	314.341	1.545	50	50	DDGA	
CCN(Cc1ccccc1)C(=O)c1ccc(B(O)O)cc1F	169744256	KAELITYRMQCZDY-UHFFFAOYSA-N	301.126	1.168	50	50	DDGA	
CCn1cc(C(=O)NN)c(=O)c2cc(Br)ccc21	502640	VCENQPBHAFRFTJ-UHFFFAOYSA-N	310.151	1.387	50	50	DDGA	
C=CCNC(=S)NNC(=O)[C@@H](C)Oc1ccc(F)cc1F	6852735	HRBNAGPLQWKYGQ-MRVPVSSYSA-N	315.345	1.413	50	50	DDGA	
COc1nccnc1NNC(=O)C1(c2ccccc2F)CC1	131853351	RWYSLXMPGLCDAB-UHFFFAOYSA-N	302.309	1.799	50	50	DDGA	
Nc1ccccc1C(=O)NNC(=S)NC(=O)C1CCCCC1	1775997617	MLRZTCRRDBROHY-UHFFFAOYSA-N	320.418	1.485	50	50	DDGA	
COC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1cccc([N+](=O)[O-])c1	98038	BQDUCXHYVGURGA-CYBMUJFWSA-N	315.285	1.849	50	50	DDGA	
CCn1c(=O)c(C(=O)NNC(=O)C(C)C)c(O)c2ccccc21	100551206	RQPIOSGSLBPBRU-UHFFFAOYSA-N	317.345	1.144	50	50	DDGA	
CCN(Cc1ccccc1)C(=O)c1cccc(B(O)O)c1F	169744674	FPGWQLGHLOXMGH-UHFFFAOYSA-N	301.126	1.168	50	50	DDGA	
CC(=O)c1cc2c(cc1NC(=O)CBr)OCCO2	4600589	DYLCHFYNCLMLCW-UHFFFAOYSA-N	314.135	1.994	50	50	DDGA	
NNC(=O)C1CCN(Cc2ccc(Br)cc2)CC1	66057038	COIRDMHLMJUCRM-UHFFFAOYSA-N	312.211	1.651	50	50	DDGA	
COCCNC(=S)NNC(=O)c1ccccc1-n1cccc1	2809109	WMLLVNTXPPOZKL-UHFFFAOYSA-N	318.402	1.233	50	50	DDGA	
CC(C)(C)OC(=O)COc1ccc(/C=N/NC(=O)CC#N)cc1	440623	HDQMPWARPPFHAZ-VCHYOVAHSA-N	317.345	1.771	50	50	DDGA	
CN(C)S(=O)(=O)c1cc(NC(=O)CCl)ccc1Cl	3885310	YEHYODCKTNLFQU-UHFFFAOYSA-N	311.190	1.768	50	50	DDGA	in-vitro
CC[C@]1(c2ccc(NC(=O)CCl)cc2)CCC(=O)NC1=O	1319683144	XVPZQVGVDFKURO-OAHLLOKOSA-N	308.765	1.948	50	50	DDGA	
CC(C)(C)c1cc(C(=O)N/N=C/c2ccc(O)cc2O)[nH]n1	4950397	GQRDQHBEISYDSO-LZYBPNLTSA-N	302.334	1.882	50	50	DDGA	
Cc1ccc(NC(=O)NNc2nc[nH]n2)cc1C(=O)NC(C)C	585119328	CENHMOCOQBTIHT-UHFFFAOYSA-N	317.353	1.400	50	50	DDGA	
CCS(=O)(=O)[C@@H](NC(=O)c1ccccc1)C(Cl)Cl	374281	BVJZZXLQWWCJAZ-LLVKDONJSA-N	310.202	1.981	50	50	DDGA	
Cn1cc([C@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccco4)c32)cn1	6828225	MHKCAMHWWXGVKW-NSHDSACASA-N	308.301	1.621	50	50	DDGA	
Nc1ccccc1C(=O)NNC(=S)NC(=O)C1CCCC1	1616031095	ISJQFWAPMAYBOY-UHFFFAOYSA-N	306.391	1.095	50	50	DDGA	
Cc1ccsc1[C@H]1CC(=O)NC(SCC(N)=O)=C1C#N	181202	NIKQROBWZGOCAL-QMMMGPOBSA-N	307.400	1.614	50	50	DDGA	
C=CCOc1cccnc1C(=O)NNc1c(C#N)c(C)nn1C	1875349886	REMJOQGJILWADN-UHFFFAOYSA-N	312.333	1.317	50	50	DDGA	
Cc1cc(C)n2nc(C(=O)N/N=C/c3ccc(F)cc3)nc2n1	131774	OKWACPHDPSXLPR-CAOOACKPSA-N	312.308	1.644	50	50	DDGA	
COc1ccc(/C=N/NC(=O)Cc2cccn2C)cc1OC	230874	HYYJEDAUBYVDFO-GZTJUZNOSA-N	301.346	1.735	50	50	DDGA	
CCN1CCN(CC(=O)N/N=C/c2cccc(Cl)c2)CC1	19595016	IMVRGQPGCBYHMH-GZTJUZNOSA-N	308.813	1.428	50	50	DDGA	
COc1cc(/C=N/NC(=O)CCc2c(C)n[nH]c2C)ccc1O	55838	GRSCPLPFOACHST-RQZCQDPDSA-N	316.361	1.824	50	50	DDGA	
Cc1ccc(C(=O)C[C@@]2(C#N)C(N)=C(C=O)CC2(C#N)C#N)o1	89110	MGOZDKXWNXOLHC-MRXNPFEDSA-N	308.297	1.520	50	50	DDGA	
NC(=S)N/N=C1\[C@H]2[C@@H]3C[C@@H]4[C@H]5[C@@H]3[C@@H]1[C@@H]([C@@H]5Br)[C@H]42	245227827	WDKGDSOBYBOGRK-IYNVZZFESA-N	312.236	1.327	50	50	DDGA	
O=C(CCl)N[C@H]1Cc2ccccc2N(C(=O)C(F)(F)F)C1	1875369703	BXLUMSLAEPJZRR-VIFPVBQESA-N	320.698	1.862	50	50	DDGA	
Cc1cccc(Cl)c1NC(=O)c1cc(F)cc(B(O)O)c1	169744205	JFLBFGSNZWTZET-UHFFFAOYSA-N	307.517	1.720	50	50	DDGA	
O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1	3574528	FSXNMGSLTFMLFF-RQZCQDPDSA-N	314.297	1.620	50	50	DDGA	
CCNC(=S)NNC(=O)[C@@H](C)Oc1ccc(Cl)cc1C	6655148	PILHKLIEUITFKV-SECBINFHSA-N	315.826	1.931	50	50	DDGA	
Cc1nnsc1C(=O)N/N=C/c1ccc2c(c1)OCCO2	5792603	WPNKRXFULMIYAW-VGOFMYFVSA-N	304.331	1.382	50	50	DDGA	
C[C@@H](Nc1ccc(I)cc1)C(=O)NN	34925095	YQJVPSPDLXOJGT-ZCFIWIBFSA-N	305.119	1.082	50	50	DDGA	
CCN1C(=O)[C@@]2(C(C#N)=C(N)Oc3[nH]nc(C)c32)c2ccccc21	5817606	PXXWQLFPZKBXCW-QGZVFWFLSA-N	321.340	1.457	50	50	DDGA	
Cc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Cl)cc1)C(C#N)=C(N)O2	5081000	SSYYTBKVLDIOAY-LLVKDONJSA-N	314.732	1.950	50	50	DDGA	
O=C(N/N=C1\C(O)=Nc2ccc([N+](=O)[O-])cc21)c1ccccn1	5868517	GOADAVRWYQXNNJ-UHFFFAOYSA-N	311.257	1.726	50	50	DDGA	
Cc1cc(C)nc(NNC(=O)[C@H]2COC[C@H]2c2ccccc2)n1	820524008	WOHMTHJENSWMPT-GJZGRUSLSA-N	312.373	1.967	50	50	DDGA	
Cc1ccc(C)c(NC(=O)c2ccc(B(O)O)c(Cl)c2)c1	169744045	PAZZQBIXYAGFFF-UHFFFAOYSA-N	303.554	1.889	50	50	DDGA	
CC[C@@H](Br)C(=O)N1CCN(c2ncccn2)CC1	32919741	FWRXAXJDIDKPIS-SNVBAGLBSA-N	313.199	1.299	50	50	DDGA	
Cc1n[nH]c(C)c1CCC(=O)N/N=C/c1ccc(O)cc1O	55867	QQWWVOYCSSRQNW-LZYBPNLTSA-N	302.334	1.521	50	50	DDGA	
O=C(CCl)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	3276942	PHDODDCKYCTMFF-UHFFFAOYSA-N	302.783	1.648	50	50	DDGA	
COc1cc(OC)cc(N2CC[C@@H](N(C)C(=O)CCl)C2)c1	1875364602	XNRBDVPYVXQFSS-LLVKDONJSA-N	312.797	1.980	50	50	DDGA	
COc1cccc([C@@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)c1OC	4370845	YZYBVKWDHOEVOR-CYBMUJFWSA-N	312.329	1.954	50	50	DDGA	
CC[C@H](C)NC(=S)NNC(=O)CCn1cc(Cl)cn1	2792690	UARWGQZBGRTCNK-QMMMGPOBSA-N	303.819	1.220	50	50	DDGA	
N#C/C(=C\c1c[nH]c2ccccc12)c1nn(CCO)c(N)c1C#N	4839179	BMYSVTUNLIWQEU-YRNVUSSQSA-N	318.340	1.875	50	50	DDGA	
OB(O)c1cc(Br)c(OCc2ccccc2)cc1F	170002653	MABIXXCWUOZODK-UHFFFAOYSA-N	324.942	1.847	50	50	DDGA	
C[C@H](COc1cccc(F)c1)NCc1ccccc1B(O)O	585018688	OVHIJGKBCDBFKP-GFCCVEGCSA-N	303.142	1.063	50	50	DDGA	
C=C(C)C(=O)OCCO[Si](C)(C)OCCOC(=O)C(=C)C	201868200	OWETURSZOBVTAD-UHFFFAOYSA-N	316.426	1.960	50	50	DDGA	
Cc1cc(C(=O)NNC(=O)c2ccc(Br)cc2)no1	2577153	QGZDQKWXZKFTBB-UHFFFAOYSA-N	324.134	1.820	50	50	DDGA	
Cc1cccc(C(=O)N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)c1	4956675	IBZDHYRCWQFEJJ-UHFFFAOYSA-N	324.296	1.989	50	50	DDGA	
CC(C)(C)C(=O)NNC(=O)c1ccc(-c2nnc(S)o2)cc1	126186467	VDHNSYAFKHNRNZ-UHFFFAOYSA-N	320.374	1.832	50	50	DDGA	
Cc1cccc2c1NC(=O)/C2=N\NC(=O)c1ccc([N+](=O)[O-])cc1	17822678	ZKJVQSHODOVTOB-UHFFFAOYSA-N	324.296	1.989	50	50	DDGA	
Cc1cccc(NC(=O)c2ccc(B(O)O)c(Cl)c2)c1C	169744338	DLTWBKWLTTXRCL-UHFFFAOYSA-N	303.554	1.889	50	50	DDGA	
Cc1ccc(NC(=O)c2ccc(B(O)O)c(Cl)c2)c(C)c1	169744388	HWAJITPPWVAGEZ-UHFFFAOYSA-N	303.554	1.889	50	50	DDGA	
CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccco3)[C@@H]2C1	4453420	UVUQLTIPZXUOHL-UKRRQHHQSA-N	305.341	1.635	50	50	DDGA	
O=C1OC(=O)[C@@H]2C[C@@H](Br)[C@@H](Br)C[C@@H]12	100020450	MTFOVFKEUAKPNY-KAZBKCHUSA-N	311.957	1.623	50	50	DDGA	
CC(C)(C)C1CCC(=NNC(=O)C(=O)NC[C@H]2CCCO2)CC1	5058999	APKWXFFCGPCBBE-TYZXPVIJSA-N	323.437	1.990	50	50	DDGA	
C[C@@]1(C(=O)NNC(=S)NCc2ccco2)CC1(Cl)Cl	13497568	BMSQELVSANGIPM-JTQLQIEISA-N	322.217	1.859	50	50	DDGA	
CC(C)(C)OC(=O)NCCOCCI	145263313	RGHXWCUQSIGAJS-UHFFFAOYSA-N	315.151	1.963	50	50	DDGA	
CCn1ccnc1[P@@](=O)(c1ccccc1)N1CCOCC1	36980	ZWLXSVARMYRVCO-NRFANRHFSA-N	305.318	1.464	50	50	DDGA	
Cc1cc(C)c([C@@H]2C(C#N)=C(N)Oc3nc(O)[nH]c(=O)c32)c(C)c1	3683273	ZSQIHKKMMCOHTH-LBPRGKRZSA-N	324.340	1.619	50	50	DDGA	
C/C(=N\NC(=O)CNC(=O)c1ccncc1)c1ccc(C)cc1	4737992	SKUBLFKNXUSORP-DEDYPNTBSA-N	310.357	1.660	50	50	DDGA	
C=CCNC(=S)NNC(=O)COc1ccc(Cl)c(C)c1	6527800	URDPFFMASFDEDI-UHFFFAOYSA-N	313.810	1.709	50	50	DDGA	
CCCCS(=O)(=O)N1CC[C@H](CNC(=O)[C@H](C)Cl)C1	1875376353	UDGPUJDGXPJGLP-WDEREUQCSA-N	310.847	1.182	50	50	DDGA	
CC(=O)NN(O)[C@@H]1N(C)C(=O)N(Cc2ccccc2)C1(C)C	175012	JPDYLZBRWKILII-ZDUSSCGKSA-N	306.366	1.401	50	50	DDGA	
CCc1ccccc1CC(=O)N1CCN(C(=O)CCl)CC1	1875384588	UNOKIXQMOKLMBT-UHFFFAOYSA-N	308.809	1.701	50	50	DDGA	
Cc1ccc(S(=O)(=O)NNC(=O)Cc2ccccc2)cc1	63252	SFIGCOBYFIBCOP-UHFFFAOYSA-N	304.371	1.547	50	50	DDGA	
C=CCNC(=S)NNC(=O)[C@@H](C)Oc1cc(C)cc(C)c1	6527786	IHPSLIGGMFGONG-GFCCVEGCSA-N	307.419	1.752	50	50	DDGA	
O=C(N/N=C/c1cc2ccccc2[nH]c1=O)c1ccc(O)cc1O	43190730	DLEXKNXGUZYAFL-GIJQJNRQSA-N	323.308	1.703	50	50	DDGA	
COC(=O)N[C@H](C(=O)NNC(=O)OC(C)(C)C)C(C)(C)C	116895456	JSQIKAKJCKLGSF-MRVPVSSYSA-N	303.359	1.313	50	50	DDGA	
CC(C)(C(=O)NNC(=O)c1ccccn1)C1=CCSCC1	2325797420	RNHRBEDNTDVMMC-UHFFFAOYSA-N	305.403	1.932	50	50	DDGA	
C[C@H]1CCc2c(sc3ncn([C@@H](C)C(=O)NN)c(=O)c23)C1	150425	ZTLHPUHGWUHGHQ-YUMQZZPRSA-N	306.391	1.134	50	50	DDGA	
Cc1nn(C)c(NNC(=O)CSc2ccccc2)c1C#N	1875349885	REIYQRWXKNSGQM-UHFFFAOYSA-N	301.375	1.836	50	50	DDGA	
CC(C)(C)C(=O)NNS(=O)(=O)c1ccc(Cl)c(O)c1	888096352	CGMRHDWAOZUHPJ-UHFFFAOYSA-N	306.771	1.401	50	50	DDGA	
CN1C(=O)[C@]2(C(C#N)=C(N)OC3=C2C(=O)CCC3)c2ccccc21	89426	VXTHFLXWLSPJSP-SFHVURJKSA-N	321.336	1.632	50	50	DDGA	
C[C@H](Cl)C(=O)N1CC(S(=O)(=O)c2ccccc2F)C1	1875376248	PWNRQCIOCFKJFW-QMMMGPOBSA-N	305.758	1.438	50	50	DDGA	
O=C(COc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccccc1O	491700	ALNHKPUMEXAFTR-CXUHLZMHSA-N	315.285	1.830	50	50	DDGA	
CC(C)(O)C(=O)NNC(=O)Nc1ccc(Br)cc1	5060819	GQYMZVVGGGEEIB-UHFFFAOYSA-N	316.155	1.373	50	50	DDGA	
COc1ccccc1C(=O)N/N=C1\C(=O)N(C)c2ccccc21	5730924	PPXMZNAINLHHCU-SDXDJHTJSA-N	309.325	1.806	50	50	DDGA	
C[C@@H]1CC(=O)C2=C(C1)OC(N)=C(C#N)[C@]21C(=O)Nc2ccccc21	4991868	TZYAIKFAJRMABZ-LZVRBXCZSA-N	321.336	1.854	50	50	DDGA	
COc1ccccc1/C=N/NC(=O)CC[C@@H]1C(=O)NN=C1C	100608238	LUWSIDFEEOVGPD-RGZVIEDOSA-N	302.334	1.047	50	50	DDGA	
COc1ccc(/C(C)=N/NC(=O)C[C@H]2C(=O)NN=C2C)cc1	100340065	CIUALYPEVLMAJT-BPKVKKHESA-N	302.334	1.047	50	50	DDGA	
CO[C@H]1C[C@@H](CNC(=O)[C@H](C)Cl)N(c2cc(C)ncn2)C1	1875366877	QYXZDNRJKWHWQD-SRVKXCTJSA-N	312.801	1.122	50	50	DDGA	
Cc1ccc(/C=N/NC(=O)[C@H]2COc3ccccc3O2)c(O)c1	291065	WDXIOJFBRJCCQO-TWIVVOHQSA-N	312.325	1.991	50	50	DDGA	
O=C(N/N=C/c1cc(Br)ccc1O)c1cnccn1	381521	VKBKIZKKLUUYJO-OMCISZLKSA-N	321.134	1.709	50	50	DDGA	
O=C(N/N=C/c1ccc(O)c([N+](=O)[O-])c1)c1cc(O)cc(O)c1	1857523666	MCGROFKAAXXTBN-VIZOYTHASA-N	317.257	1.476	50	50	DDGA	
N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O	1673	SGDBTWWWUNNDEQ-LBPRGKRZSA-N	305.205	1.925	50	50	DDGA	biogenic,fda
CCOC(=O)[C@@H]1CCCN(C(=O)[C@@H](Br)CC)C1	32919647	FIKAZUXFNPDFCT-ZJUUUORDSA-N	306.200	1.962	50	50	DDGA	
C[C@@H](Cl)C(=O)N[C@@H](C(=O)N=c1cc[nH][nH]1)c1ccccc1	1875363708	ULVPMVHQKMEGLH-BXKDBHETSA-N	306.753	1.255	50	50	DDGA	
CN1CCN(CCC(=O)N/N=C/c2c[nH]c3ccccc23)CC1	19535965	DXEHKLUPEBLHFD-CPNJWEJPSA-N	313.405	1.256	50	50	DDGA	
COc1ccc(/C(C)=N/NC(=O)c2cc(C)n[nH]2)cc1[N+](=O)[O-]	5044815	RXJXAFDVGMHUAL-CXUHLZMHSA-N	317.305	1.789	50	50	DDGA	
COC(=O)c1ccc(NC(=S)NC(=O)C(Cl)Cl)o1	2532443	CUJGSMNVZNHCPW-UHFFFAOYSA-N	311.146	1.683	50	50	DDGA	
COC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cccc([N+](=O)[O-])c1	98036	BQDUCXHYVGURGA-ZDUSSCGKSA-N	315.285	1.849	50	50	DDGA	
C[C@@H](Cl)C(=O)Nc1ccc2oc(=O)n(CCN(C)C)c2c1	1875363991	GXTQXOLVYIQHIH-SECBINFHSA-N	311.769	1.722	50	50	DDGA	
COc1cccc(NNC(=O)c2nn[nH]c2-c2ccccc2)n1	194227247	NVYGTNXMOCNYPW-UHFFFAOYSA-N	310.317	1.632	50	50	DDGA	
CCO[Si](CCC[C@@H]1CC(=O)OC1=O)(OCC)OCC	195767560	GXDMUOPCQNLBCZ-LLVKDONJSA-N	304.415	1.905	50	50	DDGA	
O=C(CCl)NCc1ccc(C(=O)NCc2ccccn2)cc1	1875374312	JWQXKKLWRHVKHV-UHFFFAOYSA-N	317.776	1.867	50	50	DDGA	
COc1ccccc1NC(=O)C(=O)NNC(=O)c1cccs1	2913902	QBVZEVWHEPZBLX-UHFFFAOYSA-N	319.342	1.156	50	50	DDGA	
Cc1ccc2cc(/C=N/NC(=O)c3ccncc3)c(=O)[nH]c2c1	170620057	SOOVHCTXHPPJTQ-VXLYETTFSA-N	306.325	1.995	50	50	DDGA	
O=C(Nc1cc(F)cc(F)c1)c1ccc(Cl)c(B(O)O)c1	169744381	NTIAUFQUVPNMRW-UHFFFAOYSA-N	311.480	1.550	50	50	DDGA	
COc1ccc(NC(=O)C(=O)N/N=C/c2cccs2)cc1	2571814	MOVMGWGPCHAZSY-OQLLNIDSSA-N	303.343	1.846	50	50	DDGA	
COCCN(C)NC(=O)Cc1csc(-c2ccccn2)n1	288445174	ITNXWMDZECQYMJ-UHFFFAOYSA-N	306.391	1.357	50	50	DDGA	
COc1cc(/C=N/NC(=O)c2ccc(O)cc2O)ccc1O	60213	ZHMKIYRTBVQEPK-LZYBPNLTSA-N	302.286	1.576	50	50	DDGA	
COc1cc(/C=N/NC(=O)c2cccc(O)c2)cc(OC)c1O	324775	GACSFJCQJVVNJH-RQZCQDPDSA-N	316.313	1.879	50	50	DDGA	
O=C(NNC(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccncc1	286987	PHRZDVMDXAARMA-UHFFFAOYSA-N	320.692	1.718	50	50	DDGA	
CCOC(=O)C1=NN(c2ccccc2[N+](=O)[O-])[C@@H](Cl)C1=O	100661657	KHPFYGIVDSYGID-LLVKDONJSA-N	311.681	1.468	50	50	DDGA	
O=C(NNC(=S)Nc1cccc([N+](=O)[O-])c1)c1ccccn1	609804	VGXUBYFFMMFCQI-UHFFFAOYSA-N	317.330	1.621	50	50	DDGA	
Cc1cc(Br)c2c(c1)/C(=N/NC(N)=O)C(=O)N2C	5730414	BMYCAPXJZVYBLX-ZSOIEALJSA-N	311.139	1.106	50	50	DDGA	
C[C@@H](C(=O)NN)n1cnc2sc3c(c2c1=O)CC[C@@H](C)C3	150426	ZTLHPUHGWUHGHQ-SFYZADRCSA-N	306.391	1.134	50	50	DDGA	
CC(=O)c1c(NNC(=O)Cc2ccccc2)oc(C)cc1=O	2581699	XAWBWFXFYDMCEX-UHFFFAOYSA-N	300.314	1.837	50	50	DDGA	
Cc1scc(C(=O)NNC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)c1C	2783230	RWQHNNJDAIRTOO-QWRGUYRKSA-N	322.386	1.793	50	50	DDGA	
O=C(Cn1cnc2ccccc21)N/N=C/c1ccc(O)c(O)c1	445427	HWANJEFCKRJNTQ-QGMBQPNBSA-N	310.313	1.598	50	50	DDGA	
Cc1nc2c(c(=O)[nH]1)[C@@H](c1ccccc1Cl)C(C#N)=C(N)O2	5072933	BWVHUPFIWKDPIT-NSHDSACASA-N	314.732	1.950	50	50	DDGA	
Cc1cc(Cl)ccc1NC(=O)c1cc(F)cc(B(O)O)c1	169744101	MRVWURMXWZVTOG-UHFFFAOYSA-N	307.517	1.720	50	50	DDGA	
C[C@H](Cl)C(=O)NC[C@@H]1CC(=O)N(CCOC2CCCC2)C1	1875377592	IBFIVKXYGYQBER-RYUDHWBXSA-N	316.829	1.538	50	50	DDGA	
CC(=O)N1CCC(C(=O)OC[C@@]2(C)C[C@H]2Br)CC1	888099485	MPQYFYBLPPSPGA-DGCLKSJQSA-N	318.211	1.962	50	50	DDGA	
COc1cccc(/C=N/NC(=O)Cn2cnc3ccccc32)c1O	73560	OZHWONSTFKUZDY-DJKKODMXSA-N	324.340	1.901	50	50	DDGA	
COc1cc(/C=N/NC(=O)c2cccnc2)cc(OC)c1O	246843	HSRSQVRNKBKCJP-CAOOACKPSA-N	301.302	1.568	50	50	DDGA	
O=C(N/N=C/c1ccncc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	2826158	IOJMUCXZJQPGFH-OVCLIPMQSA-N	315.245	1.662	50	50	DDGA	
O=C(O)[C@@H](Br)CCN1C(=O)c2ccccc2C1=O	32199385	PALKPTNUIUCQQI-VIFPVBQESA-N	312.119	1.521	50	50	DDGA	
CN(CCCNC(=O)CCl)C(=O)[C@H]1CCc2ccccc2O1	1875383684	CGABQFIILSABED-CQSZACIVSA-N	324.808	1.584	50	50	DDGA	
Cc1nc2ccccc2n(CCCNC(=O)[C@@H](C)Cl)c1=O	1875377764	NAIWHINPYRJWMM-SNVBAGLBSA-N	307.781	1.839	50	50	DDGA	
Cc1cc(C)cc(NC(=O)c2ccc(B(O)O)c(Cl)c2)c1	169744179	NROFKDLOMLZGOX-UHFFFAOYSA-N	303.554	1.889	50	50	DDGA	
COc1cccc(C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)c1	61834	UVRXALPVCPMNFL-UHFFFAOYSA-N	315.285	1.678	50	50	DDGA	
CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CSC#N	2864499	NEUHSUAEYDKQLN-UHFFFAOYSA-N	311.363	1.723	50	50	DDGA	
CCc1nnc(NC(=O)[C@H](C)[C@@H](C)NC(=O)[C@@H](C)Cl)s1	1875376385	VHJLUBGXDPAGKS-BWZBUEFSSA-N	318.830	1.807	50	50	DDGA	
O=C(O)c1cccc(CCNS(=O)(=O)C2(CCl)CC2)c1	1776003004	QAYPWQJAPVQUJJ-UHFFFAOYSA-N	317.794	1.618	50	50	DDGA	
Cc1ccc(/C=N/NC(=O)[C@@H]2COc3ccccc3O2)c(O)c1	291068	WDXIOJFBRJCCQO-ZJTXRKTBSA-N	312.325	1.991	50	50	DDGA	
O=C(N/N=C/c1cc2c(c([N+](=O)[O-])c1)OCO2)c1ccncc1	431617	HTQOZSORPAAVIS-FRKPEAEDSA-N	314.257	1.482	50	50	DDGA	
O=C(O)[C@@H]1C[C@@H]2C[C@H](NS(=O)(=O)C3(CCl)CC3)[C@@H]2C1	1776003259	YRAYFLZXKJCXPE-KYXWUPHJSA-N	307.799	1.177	50	50	DDGA	
O=C(NNS(=O)(=O)c1ccc(F)cc1)Nc1ccccc1	371009	XTOZZTMEJZFHLL-UHFFFAOYSA-N	309.322	1.841	50	50	DDGA	
N#CC1=C(N)Oc2c(oc(CO)cc2=O)[C@H]1c1ccc(O)cc1	4770631	XBQOUBMYWNOHDS-ZDUSSCGKSA-N	312.281	1.056	50	50	DDGA	
COCCCNC(=O)/C(C#N)=C\c1ccc(C(=O)O)c(O)c1	1775985335	RYLYQVLGZCGJGT-XFFZJAGNSA-N	304.302	1.150	50	50	DDGA	
Cc1cc(C)nc(SCC(=O)N/N=C/c2cccnc2)n1	188485	KQFJAACGOCRCTQ-LZYBPNLTSA-N	301.375	1.731	50	50	DDGA	
Cc1ccc(NC(=O)c2ccc(B(O)O)c(F)c2)cc1Cl	169744644	WREPZUAWKFCJFW-UHFFFAOYSA-N	307.517	1.720	50	50	DDGA	
C[C@@H]1CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@]21C(=O)Nc2ccccc21	1229085	TZYAIKFAJRMABZ-DYBLOJMWSA-N	321.336	1.854	50	50	DDGA	
O=C1NC[C@H](c2ccccc2)[C@@H]1C(=O)N/N=C\c1cccnc1	32614436	IXYMHFSREYCOFO-NGCCCHKMSA-N	308.341	1.062	50	50	DDGA	
O=S(=O)(c1ccc(CBr)cc1)N1CCOCC1	2506154	UJQIDMWXPJOIFS-UHFFFAOYSA-N	320.208	1.602	50	50	DDGA	in-vitro
CC(=O)N1N=C(C)C(C)(C)[C@@]1(C)NNC(=O)c1ccccc1	366893	YTHDSMQOXWPFSS-INIZCTEOSA-N	302.378	1.901	50	50	DDGA	
O=C(N/N=C\c1cccs1)C1=NNC(=O)[C@H]2C=CC=C[C@H]12	32496172	ZCCQOQZIPMGGGJ-GNFPRLHCSA-N	300.343	1.042	50	50	DDGA	
CC(C)(C)OC(=O)N1CC[C@@H](OCCNC(=O)CCl)C1	1875369372	KOFAVUFBIJLZBR-SNVBAGLBSA-N	306.790	1.367	50	50	DDGA	
CC/C(=N\NC(=O)[C@H]1CCCO1)c1ccc2c(c1)CC(=O)N2C	222115124	FJRRFLIACROCEA-COYFKBPASA-N	315.373	1.615	50	50	DDGA	
CCc1cc(C(=O)NNC(=S)NC[C@H]2CCCO2)cs1	8828950	CDVOUCGJZSXISI-SNVBAGLBSA-N	313.448	1.598	50	50	DDGA	
CCN1CCN(c2ccc(CNC(=O)[C@H](C)Cl)cn2)CC1	1875363697	SFSMDHPIRUVNPT-LBPRGKRZSA-N	310.829	1.467	50	50	DDGA	
CN(/N=C/c1ccc([N+](=O)[O-])cc1)P(=O)(N1CC1)N1CC1	101123812	AQFDHMSPALEOPZ-JLHYYAGUSA-N	309.266	1.600	50	50	DDGA	
CC(=O)Nc1ccc(S(=O)(=O)NCCBr)cc1	5631932	QBUTVKNWJCWGDX-UHFFFAOYSA-N	321.196	1.318	50	50	DDGA	
N#C/C(=C\c1ccc(Cl)cc1)C(=O)N[C@@H]1CCS(=O)(=O)C1	1449194	XMFRZBHBMRLTBA-SVTZGKHISA-N	324.789	1.550	50	50	DDGA	
COc1cc(C(=O)NNC2=CC(=O)CCC2)cc(OC)c1OC	5357391	MXEPRCMRGASSJY-UHFFFAOYSA-N	320.345	1.584	50	50	DDGA	
O=C(NC[C@H]1CCCO1)C(=O)N/N=C/c1cccc(Cl)c1	2913895	NNZRASQSXAWOFR-VQGSWFTOSA-N	309.753	1.085	50	50	DDGA	
O=C(N/N=C/c1cccc2nonc12)c1ccc([N+](=O)[O-])cc1	22016998	CZEDHFNOUQSUES-OVCLIPMQSA-N	311.257	1.895	50	50	DDGA	
O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1cc(O)ccc1O	13321379	BTEJCXXKRRPALS-VIZOYTHASA-N	317.257	1.476	50	50	DDGA	
Cc1nn(C)c(NNC(=O)[C@@H]2C[C@@H]2c2ccccc2F)c1C#N	1875344519	GNOXIGVTVSKMCB-VXGBXAGGSA-N	313.336	1.986	50	50	DDGA	
COc1ccc(-n2ncc(C(=O)NN)c2C(F)(F)F)cc1	2522132	NCAXMHILZWPTJL-UHFFFAOYSA-N	300.240	1.503	50	50	DDGA	
CCc1cc(C(=O)NNC(=O)[C@H]2CC=CC[C@H]2C(=O)O)cs1	2754878	UTPLGZUNFZZVQU-NWDGAFQWSA-N	322.386	1.739	50	50	DDGA	
NNC(=O)c1ccn(COc2ccc(Cl)cc2Cl)n1	2535591	CAPPFSBZHFIKIW-UHFFFAOYSA-N	301.133	1.830	50	50	DDGA	
CCn1ncc(/C=N/NC(=O)Cc2ccc(OC)cc2)c1C	355620	KFSDZQLIVDZJIL-LICLKQGHSA-N	300.362	1.913	50	50	DDGA	
CCCN1CCC[C@@H](C(=O)NNC(=O)c2ccccc2OC)C1	904217744	PWWUOGCYZCVBTF-CYBMUJFWSA-N	319.405	1.578	50	50	DDGA	
O=C(CNC(=O)c1ccc(Cl)cc1)N/N=C/c1ccncc1	3081065	LFDICQARAYASLN-DJKKODMXSA-N	316.748	1.615	50	50	DDGA	
O=C(NNC(=O)C1CCOCC1)c1ccnc(C2CCCC2)n1	2325761453	KAGWBCGXCALSQI-UHFFFAOYSA-N	318.377	1.322	50	50	DDGA	
O=Cc1c(OCc2cccc(Cl)c2F)cccc1B(O)O	2325826238	VMAFFWRFEPGQJU-UHFFFAOYSA-N	308.501	1.550	50	50	DDGA	
C[C@@H](Cl)C(=O)NC[C@H]1CCCCN1C(=O)C(F)(F)F	1875369694	BNXNGQGOSLSDKN-HTQZYQBOSA-N	300.708	1.673	50	50	DDGA	
CN1CCN(C(=O)Cc2cccc(NC(=O)CCl)c2)CC1	1323269665	OLFCMKVQRVXIPM-UHFFFAOYSA-N	309.797	1.180	50	50	DDGA	
O=C(N/N=C/c1cccc(Br)c1)C(=O)N1CCCC1	2892298	YXGONDBYIVWKLO-OQLLNIDSSA-N	324.178	1.522	50	50	DDGA	
O=C(Nc1ccc(F)c(F)c1)c1ccc(Cl)c(B(O)O)c1	169744383	GZICHNUGIABAFR-UHFFFAOYSA-N	311.480	1.550	50	50	DDGA	
O=C(Nc1ccc(Cl)cc1)c1ccc(B(O)O)cc1Cl	169744065	WLKRLGQJEWZHRL-UHFFFAOYSA-N	309.945	1.926	50	50	DDGA	
CCN(CC)c1ccc(/C=N/NC(=O)c2nonc2C)cc1	257938	ZNNCSNXIBQZJDZ-MHWRWJLKSA-N	301.350	1.988	50	50	DDGA	
O=C(O)[C@@H](Br)[C@@H](Br)CBr	3074797	ONAAHORAKSRPPP-HRFVKAFMSA-N	324.794	1.993	50	50	DDGA	
O=[N+]([O-])c1ccc(S(=O)(=O)OCCCl)c([N+](=O)[O-])c1	2160330	ITMCKRNFXSQMNV-UHFFFAOYSA-N	310.671	1.447	50	50	DDGA	
O=C(N/N=C/c1ccc(C(=O)O)cc1)C(=O)N1CCCCCC1	2917660	JPYPREZVTRQULJ-GZTJUZNOSA-N	317.345	1.238	50	50	DDGA	
O=C(/C=C/c1ccco1)NCC(=O)N/N=C/c1cccs1	4989598	KZROMQUVZXGVHU-CBYOJRPNSA-N	303.343	1.621	50	50	DDGA	
CCN(Cc1ccccc1)C(=O)c1ccc(F)c(B(O)O)c1	169744207	RALNFSPEQNBPBB-UHFFFAOYSA-N	301.126	1.168	50	50	DDGA	
COc1ccc(/C=N/NC(=O)c2n[nH]c3c2CCC3)c(OC)c1	4517992	PCMDJYFRWLSGKQ-RQZCQDPDSA-N	314.345	1.680	50	50	DDGA	
CCNC(=S)NNC(=O)COc1cc(C)ccc1Cl	6655131	GKLCFLSYHPRCRJ-UHFFFAOYSA-N	301.799	1.542	50	50	DDGA	
CC1(C)CC[C@@H](C(=O)NNC(=O)c2ccccc2)[C@]1(C)C(=O)O	12384474	KHBJIHCDQYGNCA-YVEFUNNKSA-N	318.373	1.975	50	50	DDGA	
COc1ccc(NC(=O)C(=O)N/N=C/c2ccc(F)cc2)cc1	2566504	IYTCRIJDSPVHCQ-VCHYOVAHSA-N	315.304	1.923	50	50	DDGA	
O=C(NNC(=O)[C@@H]1Cc2ccccc2O1)c1cnc(C2CC2)o1	878559293	BJTXQQZDHYDMKE-LBPRGKRZSA-N	313.313	1.317	50	50	DDGA	
CCc1cc(C(=O)NNC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)cs1	2754879	UTPLGZUNFZZVQU-VXGBXAGGSA-N	322.386	1.739	50	50	DDGA	
COC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)CCl	30822666	CZYDHLJERNCTMG-CYBMUJFWSA-N	306.749	1.833	50	50	DDGA	
COc1ccc(/C=N/NC(=O)c2n[nH]c3c2CCC3)cc1O	336065	LPPOTYIBMAZHIL-LZYBPNLTSA-N	300.318	1.377	50	50	DDGA	
CC[C@@H](C)[C@H](O)CC(=O)NCCSSCCC(=O)O	1875354759	OAAIFQJSECRLAY-NXEZZACHSA-N	309.453	1.756	50	50	DDGA	
C[C@@H](NC(=O)c1ccc(B(O)O)cc1)C1CCC(F)(F)CC1	585008216	MDTXZAWLBLIXIT-SNVBAGLBSA-N	311.137	1.310	50	50	DDGA	
CCOc1ccccc1/C=N/NC(=O)Cc1nnc(N)s1	311333	KBJZDLPBKVMLNU-OVCLIPMQSA-N	305.363	1.212	50	50	DDGA	
Cc1ccc(O[C@@H](C)C(=O)NNC(=O)CCCC(=O)O)cc1	8318029	OTUSRYFVPLUDNQ-NSHDSACASA-N	308.334	1.165	50	50	DDGA	
C[C@H](Cl)C(=O)N1CCC(C)(CN2CCN(C)CC2)CC1	1875377573	HNZYHXDIRMDKPJ-ZDUSSCGKSA-N	301.862	1.490	50	50	DDGA	
C[C@H](Br)C(=O)Nc1ccc(S(N)(=O)=O)cc1	58862600	XAJGWLORUHBFKM-LURJTMIESA-N	307.169	1.056	50	50	DDGA	
CC(=O)Nc1ccc(N/C=C2\C(=O)N(C)C(=O)C(C#N)=C2C)cc1	6469835	FAHIZSPHVGTNRM-DHDCSXOGSA-N	324.340	1.779	50	50	DDGA	
N=C(NNC(=O)c1ccccc1O)c1cc2ccccc2oc1=O	828182264	CXRZALQIDYEZOK-UHFFFAOYSA-N	323.308	1.759	50	50	DDGA	
COc1ccccc1[C@@H]1CC(=O)NC(SCC(N)=O)=C1C#N	121752	QUPZOPRPBAEGGE-JTQLQIEISA-N	317.370	1.252	50	50	DDGA	
Cc1nn(C)c(NNC(=O)[C@@H]2C[C@H]2c2cccc(F)c2)c1C#N	1875345188	VJPYKENIRACFCD-QWHCGFSZSA-N	313.336	1.986	50	50	DDGA	
NC(=O)C1CCN(Cc2ccc(CNC(=O)CCl)cc2)CC1	1875375040	OTLWMFVRMUHEIX-UHFFFAOYSA-N	323.824	1.239	50	50	DDGA	
COc1cccc(/C(C)=N/NC(=O)Cn2nnc3ccccc32)c1	5494596	MRRQXBPSAIOXEI-LDADJPATSA-N	323.356	1.980	50	50	DDGA	
C[C@H](O)CC(=O)NNC(=O)Nc1ccccc1C(F)(F)F	2853489	XDGFFNYKNACIPR-ZETCQYMHSA-N	305.256	1.629	50	50	DDGA	
CCOC(=O)[C@H]1CCCN(C(=O)[C@@H](Br)CC)C1	32919649	FIKAZUXFNPDFCT-UWVGGRQHSA-N	306.200	1.962	50	50	DDGA	
O=C(NNC(=O)c1coc(C2CC2)n1)c1ccc(Cl)nc1	777235342	RRXRIAMASKTRMY-UHFFFAOYSA-N	306.709	1.675	50	50	DDGA	
Cc1[nH]nc(O)c1CC(=O)N/N=C/c1ccccc1[N+](=O)[O-]	264759	CZHTXWMUEKKKFU-VGOFMYFVSA-N	303.278	1.025	50	50	DDGA	
CC(=O)NC(=S)NNC(=O)c1ccc(Cl)cc1Cl	2551973	KMNZPQQMRUQSQS-UHFFFAOYSA-N	306.174	1.649	50	50	DDGA	
C=CCNC(=S)NNC(=O)[C@H](C)Oc1ccccc1Cl	17052627	HGPZANWABQTRNN-VIFPVBQESA-N	313.810	1.789	50	50	DDGA	
NNC(=O)Cn1cnc2scc(-c3ccccc3)c2c1=O	959714	BOENMUGBBXIBTN-UHFFFAOYSA-N	300.343	1.115	50	50	DDGA	
CC(/C=C/c1ccccc1)=N\NC(=O)c1nc([N+](=O)[O-])n[nH]1	4975919	RWUJKHRMDJLLBJ-WESQECEQSA-N	300.278	1.532	50	50	DDGA	
O=C(N/N=C/c1ccc(O)cc1O)c1ccc([N+](=O)[O-])cc1	241145	OPFIQASDEDPYSP-OVCLIPMQSA-N	301.258	1.770	50	50	DDGA	
O=C(NNC(=S)NC[C@H]1CCCO1)c1c[nH]c2ccccc12	16184454	YIZAIDAKTGOKHB-SNVBAGLBSA-N	318.402	1.456	50	50	DDGA	
COc1ccc(OC)c(/C=N/NC(=O)c2snnc2C)c1	5792582	XTTMDNXBCFFMPL-VGOFMYFVSA-N	306.347	1.628	50	50	DDGA	
C[C@@H]1CCc2c(C(=O)NNC(=O)CCCC(=O)O)csc2C1	6409616	XKYWRWFVCUSHFY-SECBINFHSA-N	324.402	1.889	50	50	DDGA	
C[C@@H](Cl)C(=O)N(Cc1ccccc1)[C@H]1C=CS(=O)(=O)C1	1875363863	BZBHNULQRWTPLD-YPMHNXCESA-N	313.806	1.953	50	50	DDGA	
COc1cccc(/C=N/NC(=O)[C@H]2COc3ccccc3O2)c1	291089	TURLNNZWPGFGTJ-VHWUNXFSSA-N	312.325	1.985	50	50	DDGA	
COc1c(O)ccc(/C=N/NC(=O)c2ccncc2)c1[N+](=O)[O-]	439141	UZTPPYZNENKJGF-LZYBPNLTSA-N	316.273	1.468	50	50	DDGA	
N#CC1=C(N)Oc2nc[nH]c(=O)c2[C@H]1c1ccccc1Cl	12375466	XFDFDDJESQERLM-JTQLQIEISA-N	300.705	1.641	50	50	DDGA	
CC1=C(C#N)[C@](NC(=O)c2ccncc2)(C(F)(F)F)C(=O)N1	4698555	PQOXZNRCXOQHIG-GFCCVEGCSA-N	310.235	1.040	50	50	DDGA	
OB(O)c1ccc(-c2noc(-c3ccc(Cl)cc3)n2)cc1	170002388	VXPUTDYFXFSHMY-UHFFFAOYSA-N	300.510	1.737	50	50	DDGA	
COc1nccnc1NNC(=O)[C@H]1C[C@H]1c1ccc(F)cc1	132002225	LQHAJHSNIIKYGX-RYUDHWBXSA-N	302.309	1.871	50	50	DDGA	
COc1ccc(/C=N\NC(=O)c2ccc(O)cc2O)cc1O	32701423	RDFDPHZXPHHQFY-PXNMLYILSA-N	302.286	1.576	50	50	DDGA	
COc1cc(/C(C#N)=C/N2CCOCC2)c([N+](=O)[O-])cc1OC	83488	PNEBVCBMERHHSZ-ZHACJKMWSA-N	319.317	1.809	50	50	DDGA	
O=C1Nc2ccccc2/C1=N\NC(=O)c1ccc([N+](=O)[O-])cc1	18154978	LJXZDNQLJYUNRD-UHFFFAOYSA-N	310.269	1.681	50	50	DDGA	
NNC(=O)CCCCCNS(=O)(=O)c1ccc(Cl)cc1	204217007	FCCNTDRNCGZIGT-UHFFFAOYSA-N	319.814	1.169	50	50	DDGA	
COCCOCCOCCOCCI	116457019	KBOKJZSZVAHUPY-UHFFFAOYSA-N	318.151	1.118	50	50	DDGA	in-vitro
Cc1cccc(Cl)c1NC(=O)c1ccc(F)c(B(O)O)c1	169744379	XSTZOAFVGYUOFB-UHFFFAOYSA-N	307.517	1.720	50	50	DDGA	
COc1ccc(/C=N/NC(=O)CSc2ncccn2)cc1	233696	MDDKIOLMUIWJSV-RQZCQDPDSA-N	302.359	1.728	50	50	DDGA	
COC(OC)c1cc(B(O)O)ccc1OCc1ccccc1	170002268	DKPGAMYAOAZZCQ-UHFFFAOYSA-N	302.135	1.237	50	50	DDGA	
O=C(NNC(=O)c1ccccc1Cl)c1ccc(O)cc1O	20494729	INEGWHGMHIGAIB-UHFFFAOYSA-N	306.705	1.826	50	50	DDGA	
COc1nccnc1NNC(=O)[C@@H]1C[C@H]1c1ccc(F)cc1	132002012	LQHAJHSNIIKYGX-NWDGAFQWSA-N	302.309	1.871	50	50	DDGA	
C[C@H]1CCc2c(C(=O)NNC(=O)CCCC(=O)O)csc2C1	2735657	XKYWRWFVCUSHFY-VIFPVBQESA-N	324.402	1.889	50	50	DDGA	
COc1cccc(/C=N/NC(=O)CCn2nnc3ccccc32)c1	544735	YKQMXHZRBRBMMG-LDADJPATSA-N	323.356	1.980	50	50	DDGA	
CC(C)(C)C(=O)NNC(=O)c1c(O)c2ccccc2[nH]c1=O	5296138	CFVITCZJKLYITD-UHFFFAOYSA-N	303.318	1.041	50	50	DDGA	
O=C1N[C@@H]2C=C[C@H]3[C@H](Br)[C@H](Br)[C@H]3[C@@H]12	104280922	AOIDITPIVSOXMY-ICCZOJKTSA-N	306.985	1.444	50	50	DDGA	
CNC(=S)NNC(=O)[C@@H](C)Oc1cc(C)c(Cl)c(C)c1	6825840	XDSHSWOTLZZGHM-SECBINFHSA-N	315.826	1.849	50	50	DDGA	
CCCCC(=O)NNC(=O)c1c(O)[nH]c2ccccc2c1=O	18143096	LVXHQBXTVVRSTB-UHFFFAOYSA-N	303.318	1.185	50	50	DDGA	
O=C(Nc1cccc(Cl)c1)c1ccc(Cl)c(B(O)O)c1	169744202	KDIGECNHUIDRFC-UHFFFAOYSA-N	309.945	1.926	50	50	DDGA	
CC(=O)c1ccc([C@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1	1756006	PKUBDVAOXLEWBF-MNOVXSKESA-N	320.172	1.203	50	50	DDGA	
N#CCC(=O)NNC(=S)Nc1ccccc1C(F)(F)F	13519397	KNOHVOJQCUDUBG-UHFFFAOYSA-N	302.281	1.937	50	50	DDGA	
O=C1OC(=O)[C@@H]2[C@H]1[C@H]1C[C@H]2[C@H](Br)[C@H]1Br	242498479	HHFFMUZIOYHTFC-MAFUWASYSA-N	323.968	1.479	50	50	DDGA	
Cc1ccc(C)c([C@H]2C(C#N)=C(N)Oc3c2oc(CO)cc3=O)c1	377532	YYASEJLMBGRAMO-HNNXBMFYSA-N	324.336	1.967	50	50	DDGA	biogenic,in-vitro
COC(=O)c1ccc(OCC(=O)NNC2=CC(=O)CCC2)cc1	5320348	WXUPLZGWGHAFDF-UHFFFAOYSA-N	318.329	1.110	50	50	DDGA	
CCNC(=S)NNC(=O)[C@H](C)Oc1ccc(F)cc1F	6655166	JZKIFFMVIFWPAI-ZETCQYMHSA-N	303.334	1.247	50	50	DDGA	
COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1cc(C)[nH]n1	16956664	HFKKVPMUXQAWIF-LZYBPNLTSA-N	318.333	1.508	50	50	DDGA	
CN(C)c1ccc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)cc1	4363371	BPEWPUQHDPSXLX-UKTHLTGXSA-N	322.372	1.459	50	50	DDGA	
C[C@@H](C(=O)NN)n1c(-c2ccccc2)nc2ccccc2c1=O	2886755	QSCBHFUZGPPPMM-NSHDSACASA-N	308.341	1.614	50	50	DDGA	
O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(B(O)O)c(Cl)c1	169744534	JJQSIUJHONEXGH-UHFFFAOYSA-N	320.497	1.180	50	50	DDGA	
Cc1n[nH]c2c1[C@@H](c1cc([N+](=O)[O-])ccc1O)C(C#N)=C(N)O2	13081044	HCMMSRCSIONQCV-LBPRGKRZSA-N	313.273	1.550	50	50	DDGA	
Cc1ocnc1C(=O)NNC(=O)N1C[C@@]2(C)CSC[C@@]2(C)C1	2325780999	BCMWOXSVATUNIL-OKILXGFUSA-N	324.406	1.412	50	50	DDGA	
Nc1nonc1C(=O)N/N=C/c1cccc(Br)c1	275809	BUDNSLRDDHYGIQ-WLRTZDKTSA-N	310.111	1.178	50	50	DDGA	
O=C(CCl)N[C@@H](Cc1nn[nH]n1)c1ccc(F)cc1F	1875389864	APMHBXRSIQNJGC-VIFPVBQESA-N	301.684	1.117	50	50	DDGA	
CCS(=O)(=O)N1CCC([C@H](C)N(C)C(=O)CCl)CC1	1350354493	ODQLTAGSPJJWCH-JTQLQIEISA-N	310.847	1.134	50	50	DDGA	
Cc1ccc(/C=N/NC(=O)c2nc3ccccc3[nH]c2=O)cc1	35653392	IXOIUTNAOZDGAO-VCHYOVAHSA-N	306.325	1.995	50	50	DDGA	
Cc1ccccc1C(=O)NNC(=O)C(=O)NC1CCCCC1	6667411	JPDYXYBDADFFBJ-UHFFFAOYSA-N	303.362	1.205	50	50	DDGA	
Cn1c(=O)c(C(=O)N/N=C/c2cccnc2)c(O)c2ccccc21	100732865	WMSFZIZQLUOCJW-VXLYETTFSA-N	322.324	1.403	50	50	DDGA	
COc1ccc(/C=N/NC(=O)CC[C@H]2C(=O)NN=C2C)cc1	102306564	OLAUHHQKSNCGTN-BPKVKKHESA-N	302.334	1.047	50	50	DDGA	
O=S(=O)(CCCCl)NCc1noc(-c2cccs2)n1	583651370	KMMRACDDGQTRGZ-UHFFFAOYSA-N	321.811	1.846	50	50	DDGA	
NCC(=O)NNC(=O)OCC1c2ccccc2-c2ccccc21	2924296	HORGEIAHACNFBG-UHFFFAOYSA-N	311.341	1.515	50	50	DDGA	
OB(O)c1ccccc1-c1noc(-c2ccccc2Cl)n1	170002381	JKOOYGVRNTUKHF-UHFFFAOYSA-N	300.510	1.737	50	50	DDGA	
COc1ccccc1NC(=S)NNC(=O)c1cc(C)n(C)n1	8828948	AKYGOEVGMSSOLO-UHFFFAOYSA-N	319.390	1.369	50	50	DDGA	
CCC/C(=N\NC(=O)CN1CCOCC1)c1ccc(OC)cc1	19335754	UDNWZUALTOGXBJ-FBMGVBCBSA-N	319.405	1.648	50	50	DDGA	
O=C(NNc1ncccc1Cl)c1ccc2nc(O)[nH]c2n1	1654330054	OXLVDOFAOSRJSA-UHFFFAOYSA-N	304.697	1.469	50	50	DDGA	
CC1CCN(/C(N)=C(\C#N)c2nnc3n2CCCCC3)CC1	170086735	RCKAXTJBANFRNC-FYWRMAATSA-N	300.410	1.887	50	50	DDGA	
Cn1cccc1-c1cc(C(=O)N/N=C/c2cccc(O)c2)[nH]n1	232640	JMXSOGWVDUSAIF-LICLKQGHSA-N	309.329	1.885	50	50	DDGA	
Cc1ccc([C@H](NC(=O)CCl)[C@H](C)S(C)(=O)=O)cc1	1857785236	YOSSGECVLFBSSK-GXFFZTMASA-N	303.811	1.824	50	50	DDGA	
CC[C@@H](C)[C@@H](NC(=O)CN1CCSSCC1)C(=O)OC	952990075	SYDXBIQRXWHMLA-ZYHUDNBSSA-N	320.480	1.387	50	50	DDGA	
O=C(CN1CCSCC1)N/N=C/c1ccc([N+](=O)[O-])cc1	4990387	DFAFLPZBYJPEKS-NTEUORMPSA-N	308.363	1.094	50	50	DDGA	
CCN1C(=O)/C(=N/NC(=O)c2ccccc2O)c2ccccc21	16677857	SXXRHBCSIZMONY-OBGWFSINSA-N	309.325	1.893	50	50	DDGA	
COc1ccc(NC(=O)c2ccc(Cl)c(B(O)O)c2)cc1	169744581	RHPAVHIWDSMQOV-UHFFFAOYSA-N	305.526	1.281	50	50	DDGA	
COC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1ccccc1[N+](=O)[O-]	494466	KBOGTQWFIQLSKM-CYBMUJFWSA-N	315.285	1.849	50	50	DDGA	
O=C(CCl)NC(NC(=O)CCl)c1cccc([N+](=O)[O-])c1	3408088	KJCQZOWNDMILRS-UHFFFAOYSA-N	320.132	1.303	50	50	DDGA	
O=C(Nc1ccc(Br)cc1)c1cccc(B(O)O)c1	169808992	JTIUHKZUVGVPGO-UHFFFAOYSA-N	319.951	1.381	50	50	DDGA	in-vitro
Cc1ccsc1/C=C(\C#N)C(=O)N[C@@H]1CCS(=O)(=O)C1	1449213	UNZBYGWMVOGOFA-CDCCAWJDSA-N	310.400	1.267	50	50	DDGA	
CCN(CC)c1ccc(/C=N/NC(=O)c2cnccn2)c(O)c1	549165	QWJBFGPPKJGMIU-VXLYETTFSA-N	313.361	1.792	50	50	DDGA	
CCc1nsc(N2CCCN(C(=O)[C@@H](C)Cl)CC2)n1	1875364683	QEGFWBQXXBTZAB-SECBINFHSA-N	302.831	1.767	50	50	DDGA	
O=C(N/N=C/c1ccc2c(c1)OCO2)C(=O)N1CCCCCC1	2914464	DTGFVGANNSCNSJ-LICLKQGHSA-N	317.345	1.268	50	50	DDGA	
O=C(O[C@H]1CS(=O)(=O)C[C@H]1Br)c1ccccc1	4158945	IMUBPUCHQXODOD-ZJUUUORDSA-N	319.176	1.404	50	50	DDGA	
O=C(O)/C=C/C(=O)NNC(=O)c1ccc(OC2CCCC2)cc1	2801087	FJGSEJGGSOGOKH-MDZDMXLPSA-N	318.329	1.410	50	50	DDGA	
CCOC(=O)[C@H]1[C@H](Cl)[C@@H](Br)[C@H]2C[C@H]1C(=O)O2	252427895	JKKDXLXBGLGRJZ-YQXRAVKXSA-N	311.559	1.482	50	50	DDGA	
N#CC1=C(N)OC2=C(C(=O)CCC2)C12C(=O)c1ccccc1C2=O	192106	LGMLUYMEEPEOIK-UHFFFAOYSA-N	320.304	1.783	50	50	DDGA	
CCN(C(=O)c1ccc(Cl)c(B(O)O)c1)c1ccccc1	169744481	GTTIUIVDIRCPRP-UHFFFAOYSA-N	303.554	1.687	50	50	DDGA	
O=C(NNC(=O)[C@@H]1C[C@H]1C1CCC1)[C@H]1COc2ccccc2O1	242273742	YFOBCRUPCIWOBX-YWPYICTPSA-N	316.357	1.410	50	50	DDGA	
O=C(CCl)NCc1ccccc1S(=O)(=O)N1CCCC1	1875364616	ZSKAISCDHIPKJV-UHFFFAOYSA-N	316.810	1.326	50	50	DDGA	
COCC(=O)NNC(=S)Nc1cc(Cl)cc(Cl)c1	6490492	NIVLBRVETBLXRZ-UHFFFAOYSA-N	308.190	1.957	50	50	DDGA	
O=C(CCl)O[C@@H]1CO[C@@H]2[C@@H](OCc3ccccc3)CO[C@H]12	57989012	YLHIRNODFBHYME-CTHBEMJXSA-N	312.749	1.520	50	50	DDGA	
Cc1nn(C)c(NNC(=O)[C@@H]2C[C@@H]2c2ccc(F)cc2)c1C#N	1875344671	IPAWSYXTGJNKTF-CHWSQXEVSA-N	313.336	1.986	50	50	DDGA	
Cc1cccc2c1N(C)C(=O)/C2=N\NC(=O)c1ccccc1O	5730760	HVYGIOOVWQZWBF-JXAWBTAJSA-N	309.325	1.811	50	50	DDGA	
Cc1cc(C)n2nc(C(=O)N/N=C\c3ccccc3O)nc2n1	4579447	RMJAYWNWPVEHNJ-PXNMLYILSA-N	310.317	1.211	50	50	DDGA	
Cc1ccc(OCC(=O)NNC(=O)c2cccc(O)c2)c(C)c1	444819	VUSJYCZPCNGZAW-UHFFFAOYSA-N	314.341	1.849	50	50	DDGA	
Cn1ncc(Cl)c1C(=O)N/N=C/c1cccc([N+](=O)[O-])c1	355799	NAQAZRFYFDKKOE-MKMNVTDBSA-N	307.697	1.746	50	50	DDGA	
COC(=O)C1=C(C(C)=O)[C@@H](c2ccc(C)cc2)C(C#N)=C(N)O1	2786136	JANWLSGGHCKVNF-AWEZNQCLSA-N	312.325	1.819	50	50	DDGA	
COC1(C(=O)NCCSSCCC(=O)O)CCCC1	1875388621	ITXQUNQPPUKIBW-UHFFFAOYSA-N	307.437	1.918	50	50	DDGA	
CC(C)c1ccc(/C=N/NC(=O)CCN2CCN(C)CC2)cc1	19535968	ZZGLPRSIBKLCRI-XMHGGMMESA-N	316.449	1.898	50	50	DDGA	
CCOc1cccc(/C=N/NC(=O)c2n[nH]c3c2CCC3)c1O	8816950	IGRPXAZQJGUXPW-RQZCQDPDSA-N	314.345	1.767	50	50	DDGA	
O=C(N[C@H](C(Cl)Cl)N1CCOCC1)c1ccccc1	33353103	MKJKVBNEMGZKAD-LBPRGKRZSA-N	303.189	1.878	50	50	DDGA	
CCOC(=O)[C@@H]1[C@H]2C[C@@H](OC2=O)[C@H](Br)[C@@H]1Cl	252427894	JKKDXLXBGLGRJZ-UIAUGNHASA-N	311.559	1.482	50	50	DDGA	
Cc1cccc2c1NC(=O)[C@]21C(C#N)=C(N)Oc2n[nH]c(C)c21	5343293	DGGUWKBMMKABDG-INIZCTEOSA-N	307.313	1.351	50	50	DDGA	
COc1ccc2c3c([nH]c2c1)[C@@H](C)N(CCC(=O)NN)CC3	300266	FGQITYLCLAEVLR-SNVBAGLBSA-N	302.378	1.476	50	50	DDGA	biogenic
COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2cc(C)n[nH]2)c1O	3956567	ZGPIAZWEQZAEIO-MKMNVTDBSA-N	319.277	1.104	50	50	DDGA	
CN1C(=O)/C(=N\NC(=O)c2ccc(O)cc2O)c2ccccc21	100495670	BWDYDEJXLATUCO-VKAVYKQESA-N	311.297	1.208	50	50	DDGA	
CS(=O)(=O)NNC(=O)c1cc2cc3ccccc3nc2s1	1399213	VHPLLWWUXYWFHR-UHFFFAOYSA-N	321.383	1.644	50	50	DDGA	
CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccco3)[C@@H]2C1	5690665	UVUQLTIPZXUOHL-HIFRSBDPSA-N	305.341	1.635	50	50	DDGA	
O=C(NCc1ccc(F)cc1)c1ccc(Cl)c(B(O)O)c1	169744582	WRRGWZUDYRCSFG-UHFFFAOYSA-N	307.517	1.089	50	50	DDGA	
COc1ccc(NC(=O)C(=O)N/N=C/c2ccccc2F)cc1	2903507	WBWGHJCZZPRUSU-VCHYOVAHSA-N	315.304	1.923	50	50	DDGA	
Cc1ccccc1S(=O)(=O)Nc1ccccc1C(=O)NN	3878191	YEBLMRVBGZQASD-UHFFFAOYSA-N	305.359	1.399	50	50	DDGA	
CCOc1cc(/C=C(/C#N)C(N)=O)cc(Br)c1O	15686399	QATBOHHTQKBACE-BAQGIRSFSA-N	311.135	1.946	50	50	DDGA	
C[C@H](Cl)C(=O)N1CCNC(=O)[C@H]1Cc1nc2ccccc2o1	1875377551	HAUHPWMSFHLPJB-GXSJLCMTSA-N	321.764	1.325	50	50	DDGA	
Cc1nn(C)c(C(=O)N/N=C/c2cccnc2)c1Br	355584	FWXLPGBOIPPQES-VIZOYTHASA-N	322.166	1.650	50	50	DDGA	
O=C(NNC(=O)c1cc2ccccc2oc1=O)c1ccccc1	61871	KYAFFXZDEXPSNK-UHFFFAOYSA-N	308.293	1.868	50	50	DDGA	biogenic
O=C(CCN1CCOCC1)NN=C1C2CC3CC(C2)CC1C3	21487179	VFGMYJMABNJPJF-UHFFFAOYSA-N	305.422	1.637	50	50	DDGA	
CC(C)(NS(=O)(=O)CBr)C(=O)c1ccccc1	585114603	LRNJRVOFUDQSNR-UHFFFAOYSA-N	320.208	1.920	50	50	DDGA	
C[C@H](Cl)C(=O)N1C[C@@H](C#N)[C@]2(C1)C(=O)Nc1ccccc12	1875377806	NYFOGYNRURZMCC-WMFXKJRFSA-N	303.749	1.486	50	50	DDGA	
COc1ccc(CNC(=O)CCl)cc1CN1CCOCC1	1875374094	AAJKUAGPAZOGMD-UHFFFAOYSA-N	312.797	1.382	50	50	DDGA	
Cc1cc(C)c(/C=C/C(=O)NNC(=O)[C@@H]2COCCO2)cc1C	170646550	VWZAJAMSFVIFAE-RGDDUWESSA-N	318.373	1.188	50	50	DDGA	
O=C(N/N=C/c1cc([N+](=O)[O-])ccc1Cl)c1cnccn1	351707	QTAJTBLYGJAJBV-OMCISZLKSA-N	305.681	1.802	50	50	DDGA	
C/C(=N\NC(=O)CSc1ncccn1)c1ccccc1O	16136977	UYIBYFRDLDGIOM-LICLKQGHSA-N	302.359	1.815	50	50	DDGA