smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(C)(C)OC(=O)N1CC[C@]2(C=Cn3nnnc32)C[C@@H]1C(=O)O	2265362195	CLQJXZGDDACVKO-OTYXRUKQSA-N	321.337	0.879	0	30	DCAC	
CN(C)CCCNCCCNCCCNCCCN(C)C	33610839	JSLHZPPSKXAHBR-UHFFFAOYSA-N	301.523	0.439	0	30	DCAC	
O=S1(=O)C[C@H](O)[C@H](S(=O)(=O)Cc2ccc(Cl)cc2)C1	1039699	YDAFJEUFNUZORA-WDEREUQCSA-N	324.807	0.413	0	30	DCAC	
O=S1(=O)C[C@H](O)[C@@H](S(=O)(=O)Cc2ccc(Cl)cc2)C1	1039698	YDAFJEUFNUZORA-QWRGUYRKSA-N	324.807	0.413	0	30	DCAC	
Cn1c(N)c(NC(=O)c2ccc(Cl)cc2)c(=O)n(C)c1=O	38819700	YHIJQLWVSUVSHQ-UHFFFAOYSA-N	308.725	0.572	0	30	DCAC	
O=S1(=O)C[C@@H](O)[C@@H](S(=O)(=O)Cc2ccc(Cl)cc2)C1	4390082	YDAFJEUFNUZORA-MNOVXSKESA-N	324.807	0.413	0	30	DCAC	
COc1ccc(COC[C@H](O)CN2CCC(C(N)=O)CC2)cc1	118999	PQCBOAUDHMHJNI-OAHLLOKOSA-N	322.405	0.770	0	30	DCAC	
O=C(CSc1n[nH]c(=O)n1Cc1ccco1)N1CCOCC1	15923288	MQFVZOWNYSNSEI-UHFFFAOYSA-N	324.362	0.164	0	30	DCAC	
CC(C)(C)OC(=O)Cn1cc(Br)c(=O)[nH]c1=O	138053700	GTBVGFPZKBOSQJ-UHFFFAOYSA-N	305.128	0.641	0	30	DCAC	
CC(=O)Nc1c(NCc2ccccc2)n(C)c(=O)n(C)c1=O	39125342	PUUBDLXALPQVRL-UHFFFAOYSA-N	302.334	0.655	0	30	DCAC	
NC(=O)C1CCN(C[C@H](O)COc2ccc3c(c2)OCO3)CC1	119022	QGRUAUFCYVMJJJ-LBPRGKRZSA-N	322.361	0.352	0	30	DCAC	
O=C1NCCCC[C@H]1NS(=O)(=O)c1ccc(F)c(F)c1	4389327	VAZGFYORUIPHTC-LLVKDONJSA-N	304.318	0.912	0	30	DCAC	
Cc1ccc2c(c1O)N[C@@H](O)[C@@H]1CC(/C=C/C(N)=O)=CN1C2=O	5782171	VGQOVCHZGQWAOI-HYUHUPJXSA-N	315.329	0.584	0	30	DCAC	in-man
O=C(O)c1cc(OCCCS(=O)(=O)O)cc(C(=O)O)c1	33610891	UTCFIWKVMIMCFB-UHFFFAOYSA-N	304.276	0.740	0	30	DCAC	
O=C([C@@H]1CCC(=O)N1C(=O)c1ccccc1)N1CCOCC1	6095766	RUYWHIXOSWODCC-ZDUSSCGKSA-N	302.330	0.677	0	30	DCAC	
O[C@@H]1C(Br)=C[C@H](OCc2ccccc2)[C@@H](O)[C@@H]1O	2265351865	LEVCYLKSRRJGII-UMSGYPCISA-N	315.163	0.947	0	30	DCAC	
N[C@@H]1C[C@@H](NC(=O)C(=O)NCc2ccc(F)cc2)C12CCC2	1341550598	GPEYICDYXUZGTC-CHWSQXEVSA-N	305.353	0.828	0	30	DCAC	
Cc1ncc(C[n+]2c([C@H](C)O)sc(CCO)c2C)c(N)n1	139875173	CCZHGTQMWCCINX-VIFPVBQESA-N	309.415	0.661	0	30	DCAC	
CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1NC(C)=O	39048330	XCDVOAZVARITEI-VUVWGQCBSA-N	323.345	0.338	0	30	DCAC	in-vitro
OCC(CO)(CO)NC(=S)Nc1ccc(F)c(Cl)c1	139811	UJTYMIZRIRVIAQ-UHFFFAOYSA-N	308.762	0.481	0	30	DCAC	
COC(=O)[C@H](N)CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O	2265381483	NHLUTZHPQJZUQD-BDAKNGLRSA-N	304.343	0.635	0	30	DCAC	
CC(C)(C)OC(=O)N1C[C@@H]2[C@H](CC(=O)O)CS(=O)(=O)[C@H]2C1	642883023	MIEJNRBQRDCQHK-BBBLOLIVSA-N	319.379	0.741	0	30	DCAC	
NC[C@H]1CC[C@H](NC(=O)C2(n3cnnn3)CCCCC2)CC1	638950062	ISQAADWETOIMMC-JOCQHMNTSA-N	306.414	0.966	0	30	DCAC	
C[C@@]1(C(=O)N2CCCO[C@H](CN)C2)COc2ccccc2O1	638344535	NZSLZIRIOAGYPB-WBMJQRKESA-N	306.362	0.793	0	30	DCAC	
COC(=O)[C@]12CNC[C@H]1C1(CN(C(=O)OC(C)(C)C)C1)OC2	1535642525	LJCAGQBKKRGTTP-YGRLFVJLSA-N	312.366	0.385	0	30	DCAC	
CCOC(=O)Cc1csc(NC(=O)COCC(=O)O)n1	70241	DCYBSRZJHRPGTP-UHFFFAOYSA-N	302.308	0.288	0	30	DCAC	
C[C@@H]1C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@H](C)[C@@]1(C)O)[C@@H]23	56871319	PSUFRPOAICRSTC-ZLGRWFNRSA-N	309.362	0.493	0	30	DCAC	biogenic,in-vitro
CC(=O)O[C@H](C)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O	33981553	NLTCMPQBQCXKHK-SNVBAGLBSA-N	322.365	0.556	0	30	DCAC	in-vitro
CC(=O)c1ccc(OC[C@@H](O)CN2CCC(C(N)=O)CC2)cc1	119043	IXOJUAYLXGBRQX-HNNXBMFYSA-N	320.389	0.826	0	30	DCAC	
CC(C)(C)OC(=O)N1[C@H]2c3ccccc3[C@@]1(CO)[C@@H](O)[C@H]2O	605705419	WATQVMXFEBYSLS-QCQGSNGOSA-N	307.346	0.901	0	30	DCAC	
OC[C@H]1O[C@@H](OCCCC2CCCCC2)[C@H](O)[C@@H](O)[C@@H]1O	83301289	DQXKLNVVAXZAEN-UXXRCYHCSA-N	304.383	0.163	0	30	DCAC	
CCOC(=O)CNC(=O)[C@H]1C[C@H](c2ccccc2OC)OC1=O	4300757	YTIZMPJLKUCVTQ-DGCLKSJQSA-N	321.329	0.979	0	30	DCAC	
CC1(C)C[C@@H](C(=O)NCCN2C(=O)C=CC2=O)C(C)(C)N1[O]	100078595	BDOMIGNJYFEGTE-JTQLQIEISA-N	308.358	0.252	0	30	DCAC	
N=C(N)NCCC[C@H](N[N+](=O)[O-])C(=O)OCc1ccccc1	60261897	QQBUEAQIKXPFPP-NSHDSACASA-N	309.326	0.143	0	30	DCAC	in-vitro
CN1[C@H]2C[C@H](OC(=O)[C@@](O)(CO)c3ccccc3)C[C@@H]1[C@@H]1O[C@@H]12	263584066	JEJREKXHLFEVHN-DFGCRIRUSA-N	319.357	0.022	0	30	DCAC	
Nc1cc(S(=O)(=O)O)cc2c(N)cc(S(=O)(=O)O)cc12	141053267	HWFMYPFQBBWVPN-UHFFFAOYSA-N	318.332	0.498	0	30	DCAC	
CC(C)(C)OC(=O)NCCCN1CCN(CCC(=O)O)CC1	2265360027	VAQFWTZSBTYDHP-UHFFFAOYSA-N	315.414	0.994	0	30	DCAC	
CC(C)(O)C(C)(C)OB(O)c1cncc(N2CCOCC2)c1	2265362139	QASOXZJXEKMEJG-UHFFFAOYSA-N	308.187	0.172	0	30	DCAC	
C[C@]1(C(=O)N2CCCO[C@H](CN)C2)COc2ccccc2O1	638344533	NZSLZIRIOAGYPB-MLGOLLRUSA-N	306.362	0.793	0	30	DCAC	
CC(C)(O)C(C)(C)OB(O)c1ccc2c(c1F)NC(=O)CO2	2265362100	HWWWHPAXPSIKTB-UHFFFAOYSA-N	311.118	0.410	0	30	DCAC	
O=C(NCCCCCCNC(=O)OC[C@H]1CO1)OC[C@@H]1CO1	44709794	AHLPHIITDSRGBX-TXEJJXNPSA-N	316.354	0.797	0	30	DCAC	
COCCOCCOCCOCCOCCOCCOC	5701172	VMCIKMLQXFLKAX-UHFFFAOYSA-N	310.387	0.362	0	30	DCAC	in-vitro
COC(=O)N[C@@H]1C=C(Br)[C@H](O)[C@H]2OC(C)(C)O[C@@H]12	2265351713	IPYWFGBWRPQWTJ-RYPBNFRJSA-N	322.155	0.884	0	30	DCAC	
COC(=O)c1cc(S(=O)(=O)NCC(=O)OC(C)(C)C)c[nH]1	266164190	LSMBVNFOHBBBNI-UHFFFAOYSA-N	318.351	0.421	0	30	DCAC	
CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)C[C@H]2n1cnc2c(N)ncnc21	1712401	ZPYBQTVZVONOSP-OYBPUVFXSA-N	305.338	0.482	0	30	DCAC	
COc1cc(OC)c(S(=O)(=O)CCO)cc1NC(C)=O	5160584	ATBMYJLQRLENFC-UHFFFAOYSA-N	303.336	0.428	0	30	DCAC	
NC(=O)C1CCN(C[C@@H](O)COc2ccc3c(c2)OCO3)CC1	119018	QGRUAUFCYVMJJJ-GFCCVEGCSA-N	322.361	0.352	0	30	DCAC	
COC(=O)c1ccnc(CN(CC(=O)O)C(=O)C(F)(F)F)c1	1775937676	LNYIWIHQASDFTK-UHFFFAOYSA-N	320.223	0.844	0	30	DCAC	
O[C@@H]1C(Br)=C[C@H](OCc2ccccc2)[C@H](O)[C@@H]1O	2265351864	LEVCYLKSRRJGII-QNWHQSFQSA-N	315.163	0.947	0	30	DCAC	
CCOC(=O)c1csc(NC(=O)CN2CCN(C)CC2)n1	19924918	BHKBWMYHFRKACP-UHFFFAOYSA-N	312.395	0.506	0	30	DCAC	
COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCOCC1	114914	AFVYPHMNSWGXCJ-UHFFFAOYSA-N	303.336	0.704	0	30	DCAC	
CS(=O)(=O)CS(=O)(=O)Nc1ccc2c(c1)OCCO2	4297059	PGJBNMJQJJPNEN-UHFFFAOYSA-N	307.349	0.202	0	30	DCAC	
O=C(NCC1CC1)[C@]12CCCNC[C@H]1CN(c1ncccn1)C2	1565504871	XOUCNGYDOAOFGJ-YOEHRIQHSA-N	315.421	0.809	0	30	DCAC	
CC(C)(C)OC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N1CCSC1	144595144	CABJFRFFUZMDSS-VHSXEESVSA-N	302.396	0.890	0	30	DCAC	
COc1ccc(S(=O)(=O)CCO)cc1N1N=C(C)CC1=O	33608965	RXRCCQQVBOVNFJ-UHFFFAOYSA-N	312.347	0.574	0	30	DCAC	
COC(=O)N[C@@H]1[C@H](c2ccc3c(c2)OCO3)C=C[C@H](O)[C@H]1O	2265351891	LYVRXWMFEMCEBS-DUBDDPSESA-N	307.302	0.515	0	30	DCAC	
CC(C)(O)C(C)(C)OB(O)c1cccc(S(C)(=O)=O)c1	238790383	NAWXYMIBNLQVFK-UHFFFAOYSA-N	300.185	0.344	0	30	DCAC	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@@H](N)C3)nc21	29333288	BQDVLIDLHOSQHC-MRVPVSSYSA-N	320.324	0.791	0	30	DCAC	in-man
Cn1ncc(Br)c1NC(=O)CN1CCOCC1	20421459	WMLVPMJHRNRMCO-UHFFFAOYSA-N	303.160	0.453	0	30	DCAC	
CCOC(=O)C1CCN(S(=O)(=O)c2cn(C)cn2)CC1	154050	HTKLYAGOOXPXDF-UHFFFAOYSA-N	301.368	0.384	0	30	DCAC	
COc1cc(=O)n(C)c2c(OC[C@H](O)[C@](C)(O)OC)cccc12	44559700	COMTYGQAMQKQCJ-XJKSGUPXSA-N	323.345	0.642	0	30	DCAC	
COC(=O)[C@H](Cc1ccccc1)N1CC=CCNS1(=O)=O	60223935	UTTQGLRLAULRSP-ZDUSSCGKSA-N	310.375	0.477	0	30	DCAC	
CCOC(=O)c1cc(B(O)OC(C)(C)C(C)(C)O)cnc1C	200306792	WYLARCJYRNWLAJ-UHFFFAOYSA-N	309.171	0.820	0	30	DCAC	
Cc1ccc2c(c1O)N[C@H](O)[C@@H]1CC(/C=C/C(N)=O)=CN1C2=O	5782167	VGQOVCHZGQWAOI-YQRHFANHSA-N	315.329	0.584	0	30	DCAC	in-man
COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](c1cc(C)no1)C(C)C	1857524091	AZQKULISZPXKFR-MDZLAQPJSA-N	310.350	0.857	0	30	DCAC	
C[C@@H](CO[C@H](C)CO)O[PH](=O)O[C@@H](C)CO[C@H](C)CO	267325997	GIINNZHMZYGBHQ-WYUUTHIRSA-N	314.315	0.981	0	30	DCAC	
CC(C)(C)OC(=O)N1CC[C@@]2(C=Cn3nnnc32)C[C@@H]1C(=O)O	2265362197	CLQJXZGDDACVKO-YMTOWFKASA-N	321.337	0.879	0	30	DCAC	
Cc1nn(-c2ccccc2)nc1C(=O)N[C@H]1CCS(=O)(=O)C1	4324757	QEBZVQHAYUJWOE-NSHDSACASA-N	320.374	0.493	0	30	DCAC	
CC(C)(O)C(C)(C)OB(O)c1cnc(N)c(Br)c1	396142446	QOSNUDYRFCDFAL-UHFFFAOYSA-N	316.992	0.680	0	30	DCAC	
CCOC(=O)CN(C)S(=O)(=O)c1ccsc1C(=O)OC	4324115	YZWHKLAAQYXJOH-UHFFFAOYSA-N	321.376	0.718	0	30	DCAC	
CC(=O)c1ccc(OC[C@H](O)CN2CCC(C(N)=O)CC2)cc1	119038	IXOJUAYLXGBRQX-OAHLLOKOSA-N	320.389	0.826	0	30	DCAC	
Nc1cc(S(=O)(=O)O)c2c(N)ccc(S(=O)(=O)O)c2c1	5420595	IQCQWQDFHQPFIT-UHFFFAOYSA-N	318.332	0.498	0	30	DCAC	
CCOC(=O)NC(=O)c1cn(Cc2ccco2)c(=O)[nH]c1=O	169553	OBEHTTNNGKBUHK-UHFFFAOYSA-N	307.262	0.064	0	30	DCAC	
C[C@@H]1CNC[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1	95571601	PYXRQSYDODFUOC-MWLCHTKSSA-N	303.366	0.794	0	30	DCAC	
CO[P@](=O)(O)CO[C@@H](C)Cn1cnc2c(N)ncnc21	504682721	QNIIFMBLEIMHIO-ZETCQYMHSA-N	301.243	0.603	0	30	DCAC	
C[C@@H]1C(=O)N(C)c2ccc(S(=O)(=O)N3CCOCC3)cc21	126509	QKTYOSJQRPFJGF-JTQLQIEISA-N	310.375	0.787	0	30	DCAC	
CC(=O)Oc1ccc(N2CCN(C[C@@H]3CN=C(N)O3)CC2)cc1	33893587	WBMVOEWKQHZYFQ-HNNXBMFYSA-N	318.377	0.447	0	30	DCAC	
CC1(C)C[C@H](C(=O)NCCN2C(=O)C=CC2=O)C(C)(C)N1[O]	100078593	BDOMIGNJYFEGTE-SNVBAGLBSA-N	308.358	0.252	0	30	DCAC	
O=C1CCC(C(=O)Nc2ccccc2N2CCOCC2)=NN1	157337	FGDDKCTVTPFQSN-UHFFFAOYSA-N	302.334	0.728	0	30	DCAC	
COCCOCCn1c(CCN)nc2cc3c(cc21)OCCO3	2265384933	HZYZALZDUWEVQT-UHFFFAOYSA-N	321.377	0.972	0	30	DCAC	
O=C(O)COCC(=O)NC1CCN(Cc2ccccc2)CC1	69758	XKAGNABWBRPPCT-UHFFFAOYSA-N	306.362	0.868	0	30	DCAC	
COC(=O)c1ccc(S(=O)(=O)NCc2ccccn2)n1C	119713	WKCXQHYHUWDTDQ-UHFFFAOYSA-N	309.347	0.685	0	30	DCAC	
CN1CCCN(C(=S)NCCCN2CCOCC2)CC1	2161115	HTVBQTJJTCKZMC-UHFFFAOYSA-N	300.472	0.221	0	30	DCAC	
CCOC(=O)c1cnn(C)c1NC(=O)c1nccnc1C(=O)O	4324886	LFSHLOXNXRWCMQ-UHFFFAOYSA-N	319.277	0.337	0	30	DCAC	
CCNc1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1	6662101	BMCYONWPAXGKRH-UHFFFAOYSA-N	309.365	0.712	0	30	DCAC	
COc1cccc(B(O)OCCN(CCO)c2ccccc2)n1	199700832	ICSLQUACEFYLML-UHFFFAOYSA-N	316.166	0.293	0	30	DCAC	
COC(=O)c1cc(OC)c(OC)cc1N(C)S(C)(=O)=O	146929	JDBTXQANEVAFJM-UHFFFAOYSA-N	303.336	0.886	0	30	DCAC	
CC(=O)O[C@H]1CCN2[C@H](CF)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]12	96327093	UDKAGNJZWMQJQM-XVIXHAIJSA-N	317.313	0.208	0	30	DCAC	
C=CC(=O)O[C@H](C)COC[C@H](COC[C@@H](C)O)OC[C@@H](C)O	38647713	MNJSNFFITSYDEC-SYQHCUMBSA-N	320.382	0.284	0	30	DCAC	
CCOC(=O)C(O)(C(=O)OCC)[C@H]1Cc2ccccc2C1=O	4324253	OTQQSTUGEMBGOU-LBPRGKRZSA-N	306.314	0.899	0	30	DCAC	
Cc1ncc(C[n+]2csc(CCO[N+](=O)[O-])c2C)c(N)n1	96334647	FFBGNRQTWUWRNI-UHFFFAOYSA-N	310.359	0.824	0	30	DCAC	
O=c1c2cc(S(=O)(=O)O)ccc2n(Cl)c(=O)n1Cl	33606775	VWLYOLSUOGKMMH-UHFFFAOYSA-N	311.102	0.414	0	30	DCAC	
CCOC(=O)C(O)(C(=O)OCC)[C@@H]1Cc2ccccc2C1=O	4324252	OTQQSTUGEMBGOU-GFCCVEGCSA-N	306.314	0.899	0	30	DCAC	
COCCNC(=O)c1cccc(B(O)OC(C)(C)C(C)(C)O)c1	200331401	CXWVWXNOTNLTTE-UHFFFAOYSA-N	323.198	0.316	0	30	DCAC	
O=C(O)[C@H]1O[C@H](Oc2cccc3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O	6118685	KEQWBZWOGRCILF-HAFSJTIUSA-N	320.297	0.111	0	30	DCAC	
CCN(Cc1ccccc1)c1nc2c([nH]1)c(=O)n(C)c(=O)n2C	135610	UOQVSFHRDFGMBX-UHFFFAOYSA-N	313.361	0.987	0	30	DCAC	
CCOC(=O)N1CCN(c2nc(NC(C)=O)ccc2N)CC1	39389855	UDVGWVUGMCOVOI-UHFFFAOYSA-N	307.354	0.901	0	30	DCAC	
COc1ccc(N(C(C)=O)S(=O)(=O)c2ccc(N)cc2)nn1	2025646	PRQPWOFXPDTCSM-UHFFFAOYSA-N	322.346	0.809	0	30	DCAC	
CC(=O)OC[C@H]1O[C@H](F)[C@H](F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	77292607	OZIWIFNLCSFOGJ-OOCWMUITSA-N	310.249	0.445	0	30	DCAC	in-vitro
N=C(N)NCCC[C@H](N)C(=O)C[C@H](Cc1ccccc1)C(=O)O	1607829	FQRLGZIGRMSTAX-STQMWFEESA-N	320.393	0.480	0	30	DCAC	biogenic
CC(=O)OC[C@H]1O[C@@H](F)[C@H](F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	22059448	OZIWIFNLCSFOGJ-LZQZFOIKSA-N	310.249	0.445	0	30	DCAC	in-vitro
CN1CCN(CC[C@H](NC(=O)OC(C)(C)C)C(=O)O)CC1	213511754	FNDPSOXWYXJMSA-NSHDSACASA-N	301.387	0.602	0	30	DCAC	
Cc1ccc2c(c1O)N[C@H](O)[C@H]1CC(/C=C/C(N)=O)=CN1C2=O	11677306	VGQOVCHZGQWAOI-VQZOTTGWSA-N	315.329	0.584	0	30	DCAC	in-man
CC1(C)O[C@@H]2[C@@H](OCc3ccccc3)O[C@H]([C@H](O)CO)[C@@H]2O1	39957179	NKCNUNUEQRYLNZ-MRLBHPIUSA-N	310.346	0.801	0	30	DCAC	
O=C(O)[C@@H]1CC[C@H](CO)N1S(=O)(=O)c1ccc(F)cc1	238854757	PEALVXOURMTWLW-KOLCDFICSA-N	303.311	0.424	0	30	DCAC	
O=C(NCCN1CCOCC1)c1cccc2c1OCCCO2	20223630	GYHOODJRHJNPEO-UHFFFAOYSA-N	306.362	0.910	0	30	DCAC	
CCOC(=O)c1ccc(N2C(=O)CS(=O)(=O)CC2=O)cc1	101024	JRBBZDKHFIPQQM-UHFFFAOYSA-N	311.315	0.151	0	30	DCAC	
CC(C)(CNC(=O)Cn1cnc2ccccc2c1=O)C(=O)O	236664153	LQQFLNJVWHHLGE-UHFFFAOYSA-N	303.318	0.624	0	30	DCAC	
COCCOS(=O)(=O)c1cccc2c1C=CC(=[N+]=[N-])C2=O	38614168	WUZMSQZOWVFNTO-UHFFFAOYSA-N	308.315	0.919	0	30	DCAC	
CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OC)[C@H]1OC	95921625	APZUEGZIJXFXRZ-LJIZCISZSA-N	312.362	0.965	0	30	DCAC	
NS(=O)(=O)c1ccc(NC(=O)c2nccnc2C(=O)O)cc1	4324931	ANEFNOFPZXUALH-UHFFFAOYSA-N	322.302	0.075	0	30	DCAC	
O=C(NCc1cccc(Cl)c1)C(=O)N[C@H]1CCCCNC1=O	2147674	BSWQCHNZFNNZBX-LBPRGKRZSA-N	323.780	0.741	0	30	DCAC	
COC(=O)c1ccc(C(=O)OC)c(NC(=O)/C=C/C(=O)O)c1	103077	VWDUAIVTBAQGNF-AATRIKPKSA-N	307.258	0.839	0	30	DCAC	
CO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@]1(O)C(F)(F)F	40434449	IDTZCXKLMCPWNT-DOLQZWNJSA-N	316.228	0.146	0	30	DCAC	
C[C@@]1(C(=O)N2CCCO[C@@H](CN)C2)COc2ccccc2O1	638344531	NZSLZIRIOAGYPB-LRDDRELGSA-N	306.362	0.793	0	30	DCAC	
CO[P@](=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21	77313312	QNIIFMBLEIMHIO-SSDOTTSWSA-N	301.243	0.603	0	30	DCAC	in-vitro
CC(=O)Nc1cc(B(O)OC(C)(C)C(C)(C)O)ccc1C(=O)O	200323346	QMIAHQZIYIQYBQ-UHFFFAOYSA-N	323.154	0.597	0	30	DCAC	
COc1ccc(C2S(=O)(=O)CCCS2(=O)=O)cc1OC	6018576	ODNGPQOKPLSWSJ-UHFFFAOYSA-N	320.388	0.936	0	30	DCAC	
N[C@H]1C[C@H](NC(=O)C(=O)NCc2ccc(F)cc2)C12CCC2	1341550612	GPEYICDYXUZGTC-STQMWFEESA-N	305.353	0.828	0	30	DCAC	
COCCNC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1	914572976	ZMYQIWHFNINSPN-UHFFFAOYSA-N	301.387	0.302	0	30	DCAC	
Cn1c2c(c(=O)n(C)c1=O)CN(C1Cc3ccccc3C1)CN2	70235	YKULQHJCASOKEV-UHFFFAOYSA-N	312.373	0.436	0	30	DCAC	
CC(C)(C)OC(=O)N1[C@H]2c3ccccc3[C@@]1(CO)[C@H](O)[C@H]2O	605705418	WATQVMXFEBYSLS-JFILPPLUSA-N	307.346	0.901	0	30	DCAC	
CC(=O)NC[C@@H]1CN(c2ccc(NCCO)c(F)c2)C(=O)O1	209946118	FPAKSIHCULOSLI-LLVKDONJSA-N	311.313	0.691	0	30	DCAC	
CC1(C)C[C@@H](C(=O)NCCCN2C(=O)C=CC2=O)C(C)(C)N1[O]	100406634	FEVXOUPPFKJOLP-NSHDSACASA-N	322.385	0.642	0	30	DCAC	
COC(=O)CCC(CCC(=O)OC)(C(=O)OC)C(=O)OC	2145647	ALZAGONSRCGXFO-UHFFFAOYSA-N	304.295	0.225	0	30	DCAC	
O=S1(=O)C[C@H](O)[C@H](S(=O)(=O)c2ccc(Cl)cc2)C1	1039705	VIPUHMWJPZSJME-VHSXEESVSA-N	310.780	0.272	0	30	DCAC	
O=S1(=O)CC[C@@H](NS(=O)(=O)c2ccc3c(c2)CCO3)C1	4324744	ZYLZSBZIBDZVFU-SNVBAGLBSA-N	317.388	0.087	0	30	DCAC	
CCOC(=O)[C@@H](F)C(O)(C(=O)OCC)[C@H](F)C(=O)OCC	5857241	XMEGHUXSCQCFON-HTQZYQBOSA-N	312.265	0.083	0	30	DCAC	
C[C@@H](O)[C@H](NC(=O)OC(C)(C)C)[C@]12OC[C@](C)(CO1)CO2	2265347453	QWNFBCIGWLGERA-QOBDMFJFSA-N	303.355	0.998	0	30	DCAC	
CC/C=C/CC(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12	4214109	QRLCJUNAKLMRGP-ZTWGYATJSA-N	312.391	0.974	0	30	DCAC	in-vitro
CN1CCN(CN2C(=O)C3(OCCO3)c3ccccc32)CC1	20421504	DRYPNJPCICAJCK-UHFFFAOYSA-N	303.362	0.438	0	30	DCAC	
CC(C)(O)C(C)(C)OB(O)c1ccc(-c2nc(=O)o[nH]2)cc1	2265362172	XANOHMYTUVEISU-UHFFFAOYSA-N	306.127	0.284	0	30	DCAC	
CC(C)(C)OC(=O)N1[C@H]2c3ccccc3[C@@]1(CO)[C@H](O)[C@@H]2O	605705420	WATQVMXFEBYSLS-VLXAULBPSA-N	307.346	0.901	0	30	DCAC	
CCOC(=O)CNC(=O)[C@H]1C[C@@H](c2ccccc2OC)OC1=O	4300758	YTIZMPJLKUCVTQ-YPMHNXCESA-N	321.329	0.979	0	30	DCAC	
CC1(C)O[C@H]2O[C@@H]3[C@H](OC(=O)C(C)(C)C)C(=O)O[C@@H]3[C@H]2O1	44963723	GAEJYJBXEWYVOB-HTFKAIDBSA-N	300.307	0.746	0	30	DCAC	in-vitro
CC(=O)OCCOCCOCCOCCOCCOC(C)=O	5437908	MBGINZGOPMLHQN-UHFFFAOYSA-N	322.354	0.179	0	30	DCAC	
CN(C)CCOc1cccc(B(O)OC(C)(C)C(C)(C)O)c1	1565503646	VBGZWMOFFNIGFZ-UHFFFAOYSA-N	309.215	0.881	0	30	DCAC	
CN(C)c1ccc(N2CCN(C[C@H]3CN=C(N)O3)CC2)cc1	33893483	PAGGCFCCWFPUFN-OAHLLOKOSA-N	303.410	0.588	0	30	DCAC	
CCS(=O)(=O)c1ccc(O)c(NC(=O)COCC(=O)O)c1	147859	JDOVLFRUCHLNOW-UHFFFAOYSA-N	317.319	0.226	0	30	DCAC	
CC(C)(O)[C@](C)(Cc1ccc2ccc(=O)oc2c1)OB(O)O	263589960	UZNQDRSKNFCUBW-HNNXBMFYSA-N	306.123	0.851	0	30	DCAC	
O=C1NCCN1CCNS(=O)(=O)c1ccc(F)c(Cl)c1	146509	IITLMTLWVWPJAU-UHFFFAOYSA-N	321.761	0.783	0	30	DCAC	
CN[C@H]1CS(=O)(=O)C12CCN(C(=O)OC(C)(C)C)CC2	1535647244	GQVWFHKXSSUJEJ-JTQLQIEISA-N	304.412	0.773	0	30	DCAC	
CCCOC(=O)C[C@H](C(=O)OCC)n1cnc2c(N)ncnc21	96327757	KLHAHEYAFQGOEJ-SECBINFHSA-N	321.337	0.856	0	30	DCAC	
N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4c3CCC4)CC[C@H]12	263583968	GQZBYDOFFCUZPR-KGLIPLIRSA-O	314.365	0.133	0	30	DCAC	
COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](c1cc(C)no1)C(C)C	1857524092	AZQKULISZPXKFR-NTZNESFSSA-N	310.350	0.857	0	30	DCAC	
CNC(=O)NC(=O)Cn1nc2n(c1=O)-c1ccccc1SC2	160600	PZADIAPFLCZFGN-UHFFFAOYSA-N	319.346	0.095	0	30	DCAC	
N[C@@H]1CCN(C(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C1	211630796	XNRHTENCTZKMOJ-LLVKDONJSA-N	315.295	0.995	0	30	DCAC	
NCCCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	19677581	VDADIUXRSVBPEB-UHFFFAOYSA-N	311.407	0.258	0	30	DCAC	
CC(C)(O)C(C)(C)OB(O)c1ccc(S(C)(=O)=O)cc1F	575192120	JIPCGWQMTYTTON-UHFFFAOYSA-N	318.175	0.483	0	30	DCAC	
O=C1c2cc(S(=O)(=O)O)ccc2CC[C@H]1S(=O)(=O)O	3134112	JWGZNGOWJWRXHM-SECBINFHSA-N	306.317	0.319	0	30	DCAC	
CCOC(=O)NC(=O)c1cn(Cc2cccs2)c(=O)[nH]c1=O	169547	CSDKKPGKIDDRAE-UHFFFAOYSA-N	323.330	0.533	0	30	DCAC	
O=C(NCCCCCCNC(=O)OC[C@H]1CO1)OC[C@H]1CO1	44709796	AHLPHIITDSRGBX-VXGBXAGGSA-N	316.354	0.797	0	30	DCAC	
CC(C)(C)OC(=O)NCC(=O)N1CC(F)(F)C[C@@H]1C(N)=O	224688878	QCIPQLRWQDVVQZ-SSDOTTSWSA-N	307.297	0.233	0	30	DCAC	
O=C(O)CCCc1nc(-c2cnc3n(c2=O)CCS3)no1	107306	IGDNZDPCHBJZSV-UHFFFAOYSA-N	308.319	0.806	0	30	DCAC	
CCN(CC)C(=O)c1ccc(B(O)OC(C)(C)C(C)(C)O)cn1	2265364176	ONSBLXORVDEZLK-UHFFFAOYSA-N	322.214	0.817	0	30	DCAC	
Cc1ccc2c(c1O)N[C@@H](O)[C@H]1CC(/C=C/C(N)=O)=CN1C2=O	2037581	VGQOVCHZGQWAOI-ZGZVNVQQSA-N	315.329	0.584	0	30	DCAC	in-man
C[C@@H]1COCCN1c1cc(COS(C)(=O)=O)nc(Cl)n1	139536549	NKPCBVPFCIFMDX-MRVPVSSYSA-N	321.786	0.831	0	30	DCAC	
O=S1(=O)C[C@@H](O)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)C1	4390091	VIPUHMWJPZSJME-ZJUUUORDSA-N	310.780	0.272	0	30	DCAC	
Nc1ccc(S(=O)(=O)O)c2cc(O)cc(S(=O)(=O)O)c12	34123352	VXULVXGOKIJXOF-UHFFFAOYSA-N	319.316	0.621	0	30	DCAC	
C[C@@H](CO)OC[C@H](C)O[PH](=O)O[C@@H](C)CO[C@H](C)CO	238790776	GIINNZHMZYGBHQ-USZNOCQGSA-N	314.315	0.981	0	30	DCAC	
O=S(=O)(O)c1cc(S(=O)(=O)O)c2cccnc2c1O	5844118	XSULSEYNDUGHLM-UHFFFAOYSA-N	305.289	0.434	0	30	DCAC	
O=C1NCCN1CCNS(=O)(=O)c1cccc2cccnc12	146508	YQMPWNYYAYBJKR-UHFFFAOYSA-N	320.374	0.538	0	30	DCAC	
Cc1cc(=O)oc2cc(NC(=O)[C@H](N)CCC(N)=O)ccc12	224549414	VEPDWBJBPXVCEN-LLVKDONJSA-N	303.318	0.633	0	30	DCAC	
N[C@H]1C[C@@H](NC(=O)C(=O)NCc2ccc(F)cc2)C12CCC2	1341550607	GPEYICDYXUZGTC-QWHCGFSZSA-N	305.353	0.828	0	30	DCAC	
COCCCNC(=S)NNS(=O)(=O)c1ccc(C)cc1	2155376	IRYDIOUNPYVNPX-UHFFFAOYSA-N	317.436	0.689	0	30	DCAC	
C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@]21O	196126720	GWQHMWOOQLVRLG-JGAAPJFWSA-N	318.325	0.818	0	30	DCAC	
CN1C2(CCN(C(=O)OC(C)(C)C)CC2)[C@@H](N)CS1(=O)=O	725256322	DWSRYTFWQRCYNP-JTQLQIEISA-N	319.427	0.359	0	30	DCAC	
COc1cc(C[C@@H]2NC(=O)CN(C)C2=O)c(OC)c(C)c1OC	6068805	MZPCUPGZFSDOLU-NSHDSACASA-N	322.361	0.520	0	30	DCAC	
Nc1c(O)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc12	2006352	ADVCEUPBLBYYEF-UHFFFAOYSA-N	319.316	0.621	0	30	DCAC	
Nc1ncnc2c1ncn2CCNCc1ccc2c(c1)OCO2	4334881	KZLVTBHCHYRPQJ-UHFFFAOYSA-N	312.333	0.927	0	30	DCAC	
CC(C)(C)C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12	5496955	PORWSLUULGTXGS-BKPPORCPSA-N	300.380	0.664	0	30	DCAC	in-vitro
COC(=O)c1scc(C)c1NC(=O)C[C@@H]1NCCNC1=O	59595137	FYFFNZRQWCRDPD-QMMMGPOBSA-N	311.363	0.260	0	30	DCAC	
O=S1(=O)C[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@H](O)C1	4390090	VIPUHMWJPZSJME-NXEZZACHSA-N	310.780	0.272	0	30	DCAC	
O=C(CSc1n[nH]c(=O)n1-c1ccccc1)N1CCOCC1	15923306	XSAUHZPMHNRLLV-UHFFFAOYSA-N	320.374	0.512	0	30	DCAC	
Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c12	141072579	BRSYMBVQGUKXPE-UHFFFAOYSA-N	318.332	0.498	0	30	DCAC	
CCOC(=O)NC(=O)c1cn(Nc2ccccc2)c(=O)[nH]c1=O	170616	SYXHNTDODQISCA-UHFFFAOYSA-N	318.289	0.298	0	30	DCAC	
O=C(NCc1cccc(Cl)c1)C(=O)N[C@@H]1CCCCNC1=O	2147675	BSWQCHNZFNNZBX-GFCCVEGCSA-N	323.780	0.741	0	30	DCAC	
CCCOC(=O)C[C@@H](C(=O)OCC)n1cnc2c(N)ncnc21	96327755	KLHAHEYAFQGOEJ-VIFPVBQESA-N	321.337	0.856	0	30	DCAC	
COCCOCCOC[C@H](NC(=O)OC(C)(C)C)C(=O)O	115729072	FYBNWOKGUNVEEU-JTQLQIEISA-N	307.343	0.644	0	30	DCAC	
CN1CCN(CC[C@@H](NC(=O)OC(C)(C)C)C(=O)O)CC1	213511813	FNDPSOXWYXJMSA-LLVKDONJSA-N	301.387	0.602	0	30	DCAC	
CN[C@@H]1CS(=O)(=O)C12CCN(C(=O)OC(C)(C)C)CC2	1535647245	GQVWFHKXSSUJEJ-SNVBAGLBSA-N	304.412	0.773	0	30	DCAC	
CC(C)(C)OC(=O)N1C[C@@H]2[C@H](CC(=O)O)CS(=O)(=O)[C@@H]2C1	642883025	MIEJNRBQRDCQHK-OPRDCNLKSA-N	319.379	0.741	0	30	DCAC	
Nc1ccc(S(N)(=O)=O)cc1S(=O)(=O)C(F)(F)F	2265385609	QBYJSRJCIQMSFR-UHFFFAOYSA-N	304.271	0.210	0	30	DCAC	
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1OC(C)=O	59264149	ICAMXOWGAZACCP-UKRFAEJPSA-N	324.329	0.765	0	30	DCAC	
N=c1[nH]c2c(sc(=O)n2CCO)c2nc(-c3ccco3)nn12	2332241368	SSJOJYFFRVOHQY-UHFFFAOYSA-N	318.318	0.166	0	30	DCAC	
CO[C@H]1O[C@H](COC(C)=O)[C@H](F)[C@H](OC(C)=O)[C@H]1OC(C)=O	36433300	DMXZHMAFWXQZAQ-SJHCENCUSA-N	322.285	0.122	0	30	DCAC	in-vitro
CC(=O)N(C[C@H](O)CN)c1ccc(N2CCOCC2)c(F)c1	197132366	KSASPIJIEXODQP-CYBMUJFWSA-N	311.357	0.335	0	30	DCAC	
CC(=O)O[C@H]1[C@H]([C@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]12	575231312	QZKDRLZSJSWQPS-WTPMCQDGSA-N	302.323	0.946	0	30	DCAC	
Cn1c2c(c(=O)n(C)c1=O)NC(=O)[C@@H](Cc1ccccc1)N2	45819995	QNZGSIGIRDODNR-SNVBAGLBSA-N	300.318	0.059	0	30	DCAC	
C[C@@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2Cl)[C@H](O)[C@H](O)[C@H]1O	147236050	QURSGHQPKUXLAD-YTYCZEAOSA-N	319.697	0.455	0	30	DCAC	
Nc1cc(S(=O)(=O)O)c2c(O)ccc(S(=O)(=O)O)c2c1	38605161	LYHAPFBXMNSTEZ-UHFFFAOYSA-N	319.316	0.621	0	30	DCAC	
C=CC(=O)O[C@H](C)COC[C@H](COC[C@H](C)O)OC[C@H](C)O	256079051	MNJSNFFITSYDEC-FQUUOJAGSA-N	320.382	0.284	0	30	DCAC	
CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)C2(C1)CS(=O)(=O)C2	1535642498	IZCWITAWQJXERT-QMMMGPOBSA-N	305.352	0.353	0	30	DCAC	
Cn1ncc2c(NNS(=O)(=O)c3ccccc3)ncnc21	116949	JGXTXUBEKNGJMX-UHFFFAOYSA-N	304.335	0.669	0	30	DCAC	
O=C(O)CCC1OCC2(CO1)COC(CCC(=O)O)OC2	5187806	PVCPWBCCWVKROB-UHFFFAOYSA-N	304.295	0.448	0	30	DCAC	
Nc1ccc2cc(S(=O)(=O)O)ccc2c1S(=O)(=O)O	2574214	QEFPDISKVNULGA-UHFFFAOYSA-N	303.317	0.915	0	30	DCAC	
CCNC(=O)Nc1ccc(-c2nnc(S(N)(=O)=O)[nH]2)cc1	5573734	MLGPNLVHULUZJN-UHFFFAOYSA-N	310.339	0.261	0	30	DCAC	
COc1cc(=O)n(C)c2c(OC[C@H](O)[C@@](C)(O)OC)cccc12	2564855	COMTYGQAMQKQCJ-BBRMVZONSA-N	323.345	0.642	0	30	DCAC	
O=C1c2cc(S(=O)(=O)O)ccc2CC[C@@H]1S(=O)(=O)O	3134111	JWGZNGOWJWRXHM-VIFPVBQESA-N	306.317	0.319	0	30	DCAC	
CC(C)(C)OC(=O)N1C[C@H](C(=O)O)C2(C1)CS(=O)(=O)C2	1535642497	IZCWITAWQJXERT-MRVPVSSYSA-N	305.352	0.353	0	30	DCAC	
COc1ccc(OCCNC(=O)c2nccnc2C(=O)O)cc1	4324884	KYNPQIWQYPKDAD-UHFFFAOYSA-N	317.301	0.992	0	30	DCAC	
Cn1c(=O)/c(=C/c2ccccc2)[nH]c(=O)/c1=C\c1ccccc1	4862721	DILBTCUXPAXMSM-RFTYBOQRSA-N	304.349	0.731	0	30	DCAC	
CC(=O)N(C[C@@H](O)CN)c1ccc(N2CCOCC2)c(F)c1	34531936	KSASPIJIEXODQP-ZDUSSCGKSA-N	311.357	0.335	0	30	DCAC	in-vitro
COC(=O)c1scc(C)c1NC(=O)C[C@H]1NCCNC1=O	59595136	FYFFNZRQWCRDPD-MRVPVSSYSA-N	311.363	0.260	0	30	DCAC	
N[C@@H]1C[C@H](NC(=O)C(=O)NCc2ccc(F)cc2)C12CCC2	1341550602	GPEYICDYXUZGTC-OLZOCXBDSA-N	305.353	0.828	0	30	DCAC	
O=C(NC(=O)N1CCOCC1)c1nnc(-c2ccccc2)o1	107607	DKYGCPRHNTXHGM-UHFFFAOYSA-N	302.290	0.919	0	30	DCAC	
COC(=O)CN1CC=CCN(C(=O)OC(C)(C)C)S1(=O)=O	224611288	KZHZKYFLCREYQN-UHFFFAOYSA-N	320.367	0.513	0	30	DCAC	
CCOC(=O)NC(=O)/C(=C/NCc1ccncc1)C(=O)OCC	20443354	QPIQGJYRNNMKIB-BENRWUELSA-N	321.333	0.891	0	30	DCAC	
N=C(N)NCCC[C@@H](N)C(=O)C[C@@H](Cc1ccccc1)C(=O)O	1607828	FQRLGZIGRMSTAX-CHWSQXEVSA-N	320.393	0.480	0	30	DCAC	biogenic
COC(=O)c1cnc(NN2C(=O)CCC2=O)nc1C(F)(F)F	82380	CENIBPDGJMQMMY-UHFFFAOYSA-N	318.211	0.758	0	30	DCAC	
CCC1(CC)C(=O)NC(=O)N(CCN2C(=O)C=C(C)C2=O)C1=O	3607663	COIPJCGZRZRPFH-UHFFFAOYSA-N	321.333	0.186	0	30	DCAC	
COC(=O)[C@](O)(NC(=O)COc1ccccc1)C(F)(F)F	4336754	UAJHKYUUESQFND-LLVKDONJSA-N	307.224	0.606	0	30	DCAC	
CCOC(=O)CNC(=O)[C@H](N[C@H](C(=O)OC)C(C)C)C(C)C	45235613	YMQDXZGLIIBBPD-OLZOCXBDSA-N	316.398	0.478	0	30	DCAC	
CC(C)(O)C(C)(C)OB(O)c1ccc(OC2CCOCC2)nc1	605706079	IQDPXVGXTDOHDQ-UHFFFAOYSA-N	323.198	0.893	0	30	DCAC	
O=C1NCCCC[C@@H]1NS(=O)(=O)c1ccc(F)c(F)c1	1034443	VAZGFYORUIPHTC-NSHDSACASA-N	304.318	0.912	0	30	DCAC	
CC(C)(O)C(C)(C)OB(O)c1ccc(CN2CCOCC2)nc1	328578872	YLUIQBXUHYTUHK-UHFFFAOYSA-N	322.214	0.167	0	30	DCAC	
COC(=O)N[C@@H]1[C@H](c2ccc3c(c2)OCO3)C=C[C@H](O)[C@@H]1O	213183969	LYVRXWMFEMCEBS-ZNIXKSQXSA-N	307.302	0.515	0	30	DCAC	
COC(=O)N[C@@H]1[C@H](c2ccc3c(c2)OCO3)C=C[C@@H](O)[C@H]1O	2265351892	LYVRXWMFEMCEBS-GZZJDILISA-N	307.302	0.515	0	30	DCAC	
COC(=O)c1csc(S(=O)(=O)N2CCOCC2)c1OC	169663	LYRNUQVYDHQXSW-UHFFFAOYSA-N	321.376	0.564	0	30	DCAC	
O=C1NS(=O)(=O)c2ccccc2S(=O)(=O)c2ccccc21	88114	VWQXOPLNYBYYMQ-UHFFFAOYSA-N	323.351	0.952	0	30	DCAC	
CC(=O)N(Cc1ccccc1)c1c(N)n(C)c(=O)n(C)c1=O	39125341	VEBNEWLMJKYVQG-UHFFFAOYSA-N	302.334	0.219	0	30	DCAC	
CC(C)(O)C(C)(C)OB(O)c1cnn(CCN2CCCCC2)c1	2265362086	FIMUDQWSFWCPRA-UHFFFAOYSA-N	323.246	0.623	0	30	DCAC	
COC(=O)NC(NC(=O)OC)C(=O)NCCc1ccccc1	95933629	UZDKJVBZKSSITK-UHFFFAOYSA-N	309.322	0.383	0	30	DCAC	
CC(=O)Nc1ccc(NC(=O)c2nccnc2C(=O)O)cn1	1033421	MGKGSUSAYJINQR-UHFFFAOYSA-N	301.262	0.781	0	30	DCAC	
CN1CCN(c2ccc(B(O)OC(C)(C)C(C)(C)O)cc2)CC1	199178277	SBNLIBCONAOXKG-UHFFFAOYSA-N	320.242	0.692	0	30	DCAC	
CC(=O)O[C@H]1[C@H]([C@@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@H]12	16321646	QZKDRLZSJSWQPS-KKJSVHSVSA-N	302.323	0.946	0	30	DCAC	in-vitro
CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1NC(C)=O	44963787	XCDVOAZVARITEI-SDSMMKDESA-N	323.345	0.338	0	30	DCAC	in-vitro
CC(C)(C)OC(=O)N1CC[C@@]2(C=Cn3nnnc32)C[C@H]1C(=O)O	2265362194	CLQJXZGDDACVKO-LKFCYVNXSA-N	321.337	0.879	0	30	DCAC	
CC(C)(C)OC(=O)N1C[C@H]2[C@@H](C1)S(=O)(=O)C[C@@H]2CC(=O)O	642883024	MIEJNRBQRDCQHK-IVZWLZJFSA-N	319.379	0.741	0	30	DCAC	
O=S1(=O)C[C@H](O)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)C1	1039704	VIPUHMWJPZSJME-UWVGGRQHSA-N	310.780	0.272	0	30	DCAC	
Cc1c(B(O)OC(C)(C)C(C)(C)O)ccc2c1NC(=O)CO2	2265362239	QDMSDORDDKVTPG-UHFFFAOYSA-N	307.155	0.580	0	30	DCAC	
CCn1cc(C(=O)O)c(=O)c2cnc(N3CC[C@H](O)C3)nc21	5957015	HJNSPHISXXJAOR-QMMMGPOBSA-N	304.306	0.081	0	30	DCAC	
CN1CCN(C(=O)CCc2nc(-c3ccccn3)no2)CC1	19924890	KPHBYPTZJIUQPU-UHFFFAOYSA-N	301.350	0.838	0	30	DCAC	
COc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)cc1	4791477	QMUALMJMQXNBIA-LSQIQBGYSA-N	320.348	0.729	0	30	DCAC	
Cn1c(=O)c2cnc3c(cnn3Cc3cccnc3)c2n(C)c1=O	1535542790	ZAUHZTOESGMBSO-UHFFFAOYSA-N	322.328	0.425	0	30	DCAC	
Cn1nc(C(F)(F)F)c2c1OC[C@H](CS(C)(=O)=O)NC2	725712300	YHPVAILZLFOHFO-ZCFIWIBFSA-N	313.301	0.334	0	30	DCAC	
CC1(C)O[C@@H]2[C@@H]3O[C@H]([C@@H]2O1)n1c(nc2c(N)ncnc21)C3=O	2381517	PMBIEZSWQVXOIC-BMYQGPEFSA-N	303.278	0.022	0	30	DCAC	
CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1OC(C)=O	95921689	ICAMXOWGAZACCP-GEONZQJFSA-N	324.329	0.765	0	30	DCAC	
Cn1c(NN=Cc2ccc3c(c2)OCO3)cc(=O)n(C)c1=O	254296460	XXCBVIXRLVCKDD-UHFFFAOYSA-N	302.290	0.259	0	30	DCAC	
C=Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21	29395483	VNHOPSYZRNBBLV-UHFFFAOYSA-N	318.308	0.744	0	30	DCAC	
COc1cc(S(=O)(=O)CCO)c(OC)cc1NC(C)=O	5160585	OVVZJBVGJCOWFB-UHFFFAOYSA-N	303.336	0.428	0	30	DCAC	
Cc1noc(C)c1S(=O)(=O)N1CCC2(CC1)OCCO2	153890	UAWCUOHGQGVWOK-UHFFFAOYSA-N	302.352	0.819	0	30	DCAC	
Cc1nn(-c2ccccc2)nc1C(=O)N[C@@H]1CCS(=O)(=O)C1	4324756	QEBZVQHAYUJWOE-LLVKDONJSA-N	320.374	0.493	0	30	DCAC	
CC(C)(C)OC(=O)NCCOCCOCCNCC(=O)O	36462252	PARIBPNCVYWBOX-UHFFFAOYSA-N	306.359	0.219	0	30	DCAC	
CC(=O)O[C@H]1[C@H]([C@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@H]12	42784415	QZKDRLZSJSWQPS-YBXAARCKSA-N	302.323	0.946	0	30	DCAC	in-vitro
C[C@@H](CO[C@H](C)CO)O[P@@H](=O)O[C@H](C)CO[C@H](C)CO	267325995	GIINNZHMZYGBHQ-KKOKHZNYSA-N	314.315	0.981	0	30	DCAC	
CCS(=O)(=O)c1cccc(B(O)OC(C)(C)C(C)(C)O)c1	232322032	QWKQWSPKDNAVLG-UHFFFAOYSA-N	314.212	0.734	0	30	DCAC	
Cn1nc(C(F)(F)F)c2c1OC[C@@H](CS(C)(=O)=O)NC2	725712299	YHPVAILZLFOHFO-LURJTMIESA-N	313.301	0.334	0	30	DCAC	
CC(=O)O[C@H]1[C@H]([C@@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]12	96029705	QZKDRLZSJSWQPS-UHFZAUJKSA-N	302.323	0.946	0	30	DCAC	
O=C(O)[C@@H]1[C@@H](C(=O)O)C1(Br)CBr	5828281	YWURKUHKITZMCF-HRFVKAFMSA-N	301.918	0.930	0	30	DCAC	
CCOC(=O)Cn1nc2sc3ccccc3n2c(=O)c1=O	160185	UVUFHYQNIWUGIX-UHFFFAOYSA-N	305.315	0.634	0	30	DCAC	
CC(C)(C)OC(=O)N1CC[C@]2(C=Cn3nnnc32)C[C@H]1C(=O)O	2265362196	CLQJXZGDDACVKO-XPTSAGLGSA-N	321.337	0.879	0	30	DCAC	
Cn1cnc(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1	35600999	VENIIIMIVSWSKR-UHFFFAOYSA-N	307.379	0.326	0	30	DCAC	
COC(=O)CC(=O)C(=NNc1cccc(OC)c1)C(=O)OC	254813139	BLQFIODDQCWIMU-UHFFFAOYSA-N	308.290	0.768	0	30	DCAC	
C=CC(=O)O[C@H](C)COC[C@H](COC[C@@H](C)O)OC[C@H](C)O	256079052	MNJSNFFITSYDEC-RQJABVFESA-N	320.382	0.284	0	30	DCAC	
CN1[C@H]2CC[C@H]1CC(NC(=O)CSc1nnc(N)s1)C2	100243824	UDRFOWJFGHTQTC-IUCAKERBSA-N	313.452	0.954	0	30	DCAC	
CC(C)(O)[C@@](C)(Cc1ccc2ccc(=O)oc2c1)OB(O)O	263589961	UZNQDRSKNFCUBW-OAHLLOKOSA-N	306.123	0.851	0	30	DCAC	
COC(=O)N[C@@H]1[C@H](c2ccc3c(c2)OCO3)C=C[C@@H](O)[C@@H]1O	2265351893	LYVRXWMFEMCEBS-PJQZNRQZSA-N	307.302	0.515	0	30	DCAC	
O=C1COCC(=O)OCCSCCOCCSCCO1	196183968	VRBFYNAZOFOILR-UHFFFAOYSA-N	324.420	0.586	0	30	DCAC	
CC1(C)C[C@H](C(=O)NCCCN2C(=O)C=CC2=O)C(C)(C)N1[O]	100406630	FEVXOUPPFKJOLP-LLVKDONJSA-N	322.385	0.642	0	30	DCAC	
C[C@@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2Cl)[C@H](O)[C@@H](O)[C@H]1O	106382268	QURSGHQPKUXLAD-GSMCFGIFSA-N	319.697	0.455	0	30	DCAC	
O=S(=O)(NCCN1CCNCC1)c1ccc(Cl)cc1	19680834	SOYCMQIGJPHQGM-UHFFFAOYSA-N	303.815	0.524	0	30	DCAC	
Nc1c(S(=O)(=O)O)ccc2ccc(S(=O)(=O)O)cc12	117009508	QRTHCSOVSYURGO-UHFFFAOYSA-N	303.317	0.915	0	30	DCAC	
COC(=O)c1ccc(C(=O)OC)c(N2C(=O)CSCC2=O)c1	103070	DIOSEIRVLFVRPJ-UHFFFAOYSA-N	323.326	0.866	0	30	DCAC	
COCCCN1CN(CCCOC)CN(CCCOC)C1	19328301	BYWNSSMFBBZKMO-UHFFFAOYSA-N	303.447	0.888	0	30	DCAC	
CCOC(=O)CCN1CCCN(CCC(=O)OCC)CC1	38645284	XUQGJZGVUMUZHB-UHFFFAOYSA-N	300.399	0.901	0	30	DCAC	
CC(C)(C)OC(=O)N1[C@H]2c3ccccc3[C@@]1(CO)[C@@H](O)[C@@H]2O	605705421	WATQVMXFEBYSLS-ZWUHOBOKSA-N	307.346	0.901	0	30	DCAC	
CN(C)S(=O)(=O)CCNCc1ccc2c(c1)OCCO2	230993621	XLMAKVPJVJLCDC-UHFFFAOYSA-N	300.380	0.439	0	30	DCAC	
CC(C)(C)OC(=O)N1C[C@@H]2[C@@H](CC(=O)O)CS(=O)(=O)[C@H]2C1	642883022	MIEJNRBQRDCQHK-AEJSXWLSSA-N	319.379	0.741	0	30	DCAC	
Cc1cc(=O)oc2cc(NC(=O)[C@H](C)NC(=O)CN)ccc12	2517178	BMEZHLNVELACDZ-VIFPVBQESA-N	303.318	0.503	0	30	DCAC	
OCCOCCOCCOCCOCC(O)(Cl)Cl	59861591	HWSRSDIPYMYYMD-UHFFFAOYSA-N	307.170	0.169	0	30	DCAC	
Cn1ncc(Br)c1B(O)OC(C)(C)C(C)(C)O	605706084	OUWKGCCDTNEBJR-UHFFFAOYSA-N	304.981	0.436	0	30	DCAC	
CCCn1c(N)c(NC(C)=O)c(=O)n(CCCCCO)c1=O	39125289	UBUFLJGZWLHSEJ-UHFFFAOYSA-N	312.370	0.123	0	30	DCAC	
COc1ccc(COC[C@@H](O)CN2CCC(C(N)=O)CC2)cc1	119002	PQCBOAUDHMHJNI-HNNXBMFYSA-N	322.405	0.770	0	30	DCAC	
C[C@H]1C(=O)N(C)c2ccc(S(=O)(=O)N3CCOCC3)cc21	100217912	QKTYOSJQRPFJGF-SNVBAGLBSA-N	310.375	0.787	0	30	DCAC	
Cc1cc(C)c(S(=O)(=O)CCOS(=O)(=O)O)cc1N	5159911	QYHZDQDUNZFEGY-UHFFFAOYSA-N	309.365	0.479	0	30	DCAC	
Cc1nn(C)c2c1S(=O)(=O)N=C(N1CCOCC1)S2	141870	NFLOZCQOOGKCBT-UHFFFAOYSA-N	302.381	0.211	0	30	DCAC	
CCOC(=O)N1CCC(NC(=O)c2nccnc2C(=O)O)CC1	1032816	RNXPOBPISILJAG-UHFFFAOYSA-N	322.321	0.526	0	30	DCAC	
Cc1cc(=O)n(-c2cc(S(=O)(=O)O)cc(C(=O)O)c2O)[nH]1	33349519	ZBXAIZOEHBHVOA-UHFFFAOYSA-N	314.275	0.125	0	30	DCAC	
O=C(NCCN1CCOCC1)c1ccc(-n2cccn2)cc1	20431978	GQNPMWVGBIIAJN-UHFFFAOYSA-N	300.362	0.934	0	30	DCAC	
Cc1ccc(S(=O)(=O)NNc2ncnc3c2cnn3C)cc1	116919	JSJJDSGMCDGLCY-UHFFFAOYSA-N	318.362	0.977	0	30	DCAC	
COCCNC(=O)c1ccc(B(O)OC(C)(C)C(C)(C)O)cc1	200323199	LROMRMPPFARHQQ-UHFFFAOYSA-N	323.198	0.316	0	30	DCAC	
C[C@H](NC(=O)CCC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1	33902459	WIFDUCQVCBVJOF-QMMMGPOBSA-N	309.278	0.903	0	30	DCAC	
COc1cc(C[C@H]2NC(=O)CN(C)C2=O)c(OC)c(C)c1OC	6068804	MZPCUPGZFSDOLU-LLVKDONJSA-N	322.361	0.520	0	30	DCAC	
CC(=O)OC(OC(C)=O)[Si]1(C(OC(C)=O)OC(C)=O)CC1	203657913	RQUPXHODNKPRSK-UHFFFAOYSA-N	318.354	0.432	0	30	DCAC	
COc1cc(=O)n(C)c2c(OC[C@@H](O)[C@@](C)(O)OC)cccc12	44559698	COMTYGQAMQKQCJ-CJNGLKHVSA-N	323.345	0.642	0	30	DCAC	
CCOC(=O)[C@@H](F)[C@](O)(C(=O)OCC)[C@@H](F)C(=O)OCC	256309909	XMEGHUXSCQCFON-IJBDUVHLSA-N	312.265	0.083	0	30	DCAC	
Cn1nccc1NC(=O)CN(CC(=O)O)Cc1ccccc1	130071	UYVRYZHZRQHVFS-UHFFFAOYSA-N	302.334	0.945	0	30	DCAC	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@H](N)C3)nc21	29333292	BQDVLIDLHOSQHC-QMMMGPOBSA-N	320.324	0.791	0	30	DCAC	in-man
O=C(NCCCCCCNC(=O)OC[C@@H]1CO1)OC[C@@H]1CO1	44709795	AHLPHIITDSRGBX-RYUDHWBXSA-N	316.354	0.797	0	30	DCAC	
COC(=O)c1c(S(=O)(=O)N2CCOCC2)c(C)n(C)c1C	114486	LHKYKQFOTWOHSB-UHFFFAOYSA-N	316.379	0.449	0	30	DCAC	
Cn1c2c(c(=O)n(C)c1=O)NC(=O)[C@H](Cc1ccccc1)N2	45819992	QNZGSIGIRDODNR-JTQLQIEISA-N	300.318	0.059	0	30	DCAC	
CN(C)c1ccc(N2CCN(C[C@@H]3CN=C(N)O3)CC2)cc1	33893481	PAGGCFCCWFPUFN-HNNXBMFYSA-N	303.410	0.588	0	30	DCAC	
CC1(C)O[C@@H]2[C@@H](OCc3ccccc3)O[C@H]([C@H](N)CO)[C@@H]2O1	35636444	ANHILBIEGHGLGI-MRLBHPIUSA-N	309.362	0.768	0	30	DCAC	
Nc1cccc(S(=O)(=O)NS(=O)(=O)c2ccccc2)c1	5421830	QRRXGUYBWCPMGI-UHFFFAOYSA-N	312.372	0.936	0	30	DCAC	
Cn1c(=O)c2c(ncn2CCNCc2ccccc2)n(C)c1=O	5116631	YYJAAIPVBNSAGS-UHFFFAOYSA-N	313.361	0.224	0	30	DCAC	
CC(C)(C)OC(=O)N1C[C@H](O)C[C@@H]1C(=O)N1CCSC1	144594963	CABJFRFFUZMDSS-NXEZZACHSA-N	302.396	0.890	0	30	DCAC	
CC(C)(O)C(C)(C)OB(O)c1ccc(S(C)(=O)=O)c(F)c1	1081289991	HXWMOSCCNGKIQQ-UHFFFAOYSA-N	318.175	0.483	0	30	DCAC	
Cc1ncc(C[n+]2c([C@@H](C)O)sc(CCO)c2C)c(N)n1	2243672	CCZHGTQMWCCINX-SECBINFHSA-N	309.415	0.661	0	30	DCAC	
CN(C)CCn1ccnc1NS(=O)(=O)c1ccc(N)cc1	33866252	POYHLULQLFYWOX-UHFFFAOYSA-N	309.395	0.828	0	30	DCAC	
C=CC(=O)O[C@H](C)COC[C@H](COC[C@H](C)O)OC[C@@H](C)O	38647711	MNJSNFFITSYDEC-DGAVXFQQSA-N	320.382	0.284	0	30	DCAC	
CC(C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)C(C)C)C(C)C	58582229	LSLXWOCIIFUZCQ-SDDRHHMPSA-N	315.414	0.336	0	30	DCAC	
COC(=O)c1ccc(C(=O)OC)c(N(C)S(C)(=O)=O)c1	149100	MBYAZKUFPXGMFZ-UHFFFAOYSA-N	301.320	0.656	0	30	DCAC	
O=C1NC(N2CCOCC2)=NC1=Cc1ccc2c(c1)OCO2	2265276370	DHUALHRRYFDDKC-UHFFFAOYSA-N	301.302	0.574	0	30	DCAC	
COc1cc(C(=O)NC(=S)NC(N)=O)cc(OC)c1OC	66965	FXVJDHHZSCFJNQ-UHFFFAOYSA-N	313.335	0.395	0	30	DCAC	
CCCCOCCCN(CP(=O)(O)O)CP(=O)(O)O	38637327	LVOJNULPXOXYRA-UHFFFAOYSA-N	319.231	0.766	0	30	DCAC	
CCOC(=O)C=C1SCC(=O)N1CC(=O)N(CC)CC	3335109	VUAGFVHSYZYJHV-UHFFFAOYSA-N	300.380	0.835	0	30	DCAC	
O=c1c(=O)n2c(nn1CN1CCOCC1)sc1ccccc12	20432172	AALRADJVBCKTNE-UHFFFAOYSA-N	318.358	0.361	0	30	DCAC	
CN1CCN(c2ccc(N3C[C@@H](CO)OC3=O)cc2F)C=N1	147413912	QLUWQAFDTNAYPN-NSHDSACASA-N	308.313	0.838	0	30	DCAC	
CCOC(=O)Nc1cccc(S(=O)(=O)NCC(=O)O)c1	142019781	QPQMKKUCFDFISQ-UHFFFAOYSA-N	302.308	0.618	0	30	DCAC	
C[C@@H](CO)OC[C@@H](C)O[P@H](=O)O[C@@H](C)CO[C@H](C)CO	267325992	GIINNZHMZYGBHQ-IWDIQUIJSA-N	314.315	0.981	0	30	DCAC	
CCCOc1ccccc1C(=O)NCCCN(CCO)CCO	5648358	HOJQNSXQPQBEQY-UHFFFAOYSA-N	324.421	0.882	0	30	DCAC	
O=S1(=O)C[C@@H](S(=O)(=O)Cc2ccc(Cl)cc2)[C@H](O)C1	4390081	YDAFJEUFNUZORA-GHMZBOCLSA-N	324.807	0.413	0	30	DCAC	
CN1C2(CCN(C(=O)OC(C)(C)C)CC2)[C@H](N)CS1(=O)=O	725256323	DWSRYTFWQRCYNP-SNVBAGLBSA-N	319.427	0.359	0	30	DCAC	
COC(OC)[C@@H]1O[C@@H](CN=[N+]=[N-])[C@H]2[C@@H]1Oc1nc(=O)c(C)cn12	223754353	GKSFWNPLCHKCND-AATLWQCWSA-N	323.309	0.550	0	30	DCAC	
O=C1NC(N2CCOCC2)=NC1=Cc1ccc(-n2cncn2)cc1	2265276359	BWZYYWHEFFKUSJ-UHFFFAOYSA-N	324.344	0.426	0	30	DCAC	
C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1OP(=O)(O)O	3870693	NFGZMOICZSFFLB-DSYKOEDSSA-N	315.226	0.194	0	30	DCAC	in-vivo
CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)OC)C[C@H]1N	33963797	BITAQLVHEHUINR-MQLXINIDSA-N	300.399	0.425	0	30	DCAC	
COC(=O)C(C#N)=CC=C1C(C#N)=C(N)C(C(=O)OC)=CN1C	17120277	OSSZYIWMVDJMIM-UHFFFAOYSA-N	314.301	0.232	0	30	DCAC	
CCOC(=O)[C@H](F)C(O)(C(=O)OCC)[C@@H](F)C(=O)OCC	5856549	XMEGHUXSCQCFON-YUMQZZPRSA-N	312.265	0.083	0	30	DCAC	
O=S1(=O)CC[C@H](NS(=O)(=O)c2ccc3c(c2)CCO3)C1	4324746	ZYLZSBZIBDZVFU-JTQLQIEISA-N	317.388	0.087	0	30	DCAC	
CC(=O)Oc1ccc(N2CCN(C[C@H]3CN=C(N)O3)CC2)cc1	33893589	WBMVOEWKQHZYFQ-OAHLLOKOSA-N	318.377	0.447	0	30	DCAC	
CCOC(=O)Cn1c(=O)c2cnc3c(c(C)nn3C)c2n1C	170722	NHAOONGKEOREHP-UHFFFAOYSA-N	303.322	0.493	0	30	DCAC	
CCOC(=O)C1CCN(S(=O)(=O)c2cn(C)c(C)n2)CC1	154264	XVPLJIYAGXCEPU-UHFFFAOYSA-N	315.395	0.692	0	30	DCAC	
CN(C)c1ccc(-c2nc3c(=O)n(C)c(=O)nc-3n(C)n2)cc1	1563360	QLVGGFLEWLPQCN-UHFFFAOYSA-N	312.333	0.107	0	30	DCAC	
O=C(O)[C@H]1[C@H](C(=O)O)C1(Br)CBr	1861758	YWURKUHKITZMCF-PWNYCUMCSA-N	301.918	0.930	0	30	DCAC	
Cc1nnsc1C(=O)NCCNC(=O)c1snnc1C	3129535	VYXPLQQPYLOXAI-UHFFFAOYSA-N	312.380	0.166	0	30	DCAC	
COc1cc(=O)n(C)c2c(OC[C@@H](O)[C@](C)(O)OC)cccc12	44559696	COMTYGQAMQKQCJ-CZUORRHYSA-N	323.345	0.642	0	30	DCAC	
C=Cc1ccc(CNCCNCCNCP(=O)(O)O)cc1	38637519	SNSZGYWBSHUJOA-UHFFFAOYSA-N	313.338	0.734	0	30	DCAC	
O=C1CN(CCCCCCCCN2CC(=O)NC2=O)C(=O)N1	38647487	NQSOSHMQQKIGLG-UHFFFAOYSA-N	310.354	0.431	0	30	DCAC	
CCn1cc(C(=O)O)c(=O)c2cnc(N3CC[C@@H](O)C3)nc21	5957016	HJNSPHISXXJAOR-MRVPVSSYSA-N	304.306	0.081	0	30	DCAC	
OC[C@H]1O[C@@H](n2cnc3c(Br)ncnc32)C[C@@H]1O	196107049	MYDCEPQNQWGIJE-RRKCRQDMSA-N	315.127	0.230	0	30	DCAC	
COC(=O)[C@@](O)(NC(=O)COc1ccccc1)C(F)(F)F	4336755	UAJHKYUUESQFND-NSHDSACASA-N	307.224	0.606	0	30	DCAC	
C[C@]1(C(=O)N2CCCO[C@@H](CN)C2)COc2ccccc2O1	638344529	NZSLZIRIOAGYPB-BLLLJJGKSA-N	306.362	0.793	0	30	DCAC