smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cn1c(=O)c2c(n(C)c1=O)n1c(-c3ccccc3)nnc1n2C	1102049	KZIDYVLOALMXOJ-UHFFFAOYSA-N	310.317	0.285	0	40	DCAB	
Cc1nn(C)cc1/C=C1\NC(=S)N(C[C@H]2CCCO2)C1=O	2770926	DPWZCPNQNDGIEZ-MDUDVEDUSA-N	306.391	0.965	0	40	DCAB	
CC[C@@H](C)[C@@H](NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(N)=O	4186363	WAEYXZUGCLXKFI-OPRDCNLKSA-N	301.387	0.916	0	40	DCAB	
O=C(O)[C@H](Cc1ccco1)[P@](=O)(O)CN1CCOCC1	4482267	SPKUJLPWHOKKTM-NSHDSACASA-N	303.251	0.835	0	40	DCAB	
CN(CCCNC(=O)CSc1nnnn1C)c1ccccc1	7352682	KHGMQBCKPOMIDK-UHFFFAOYSA-N	320.422	0.945	0	40	DCAB	
O=C([C@H]1CCS(=O)(=O)C1)N1CCN(c2ccccc2)CC1	7754759	QOOGMRFGAJZWPL-ZDUSSCGKSA-N	308.403	0.770	0	40	DCAB	
CNC(=O)Cn1cc(OCc2ccccc2F)c(=O)cc1CO	12231003	VZTGGFXUTSCQFX-UHFFFAOYSA-N	320.320	0.805	0	40	DCAB	
CNC(=O)C1CCN(CC(=O)NCCOc2ccccc2)CC1	12333969	KKHKZGYOABNSFX-UHFFFAOYSA-N	319.405	0.640	0	40	DCAB	
O=c1n(Cc2nnnn2C2CC2)nnn1-c1ccccc1Cl	12738411	PCFINQKVFXYSMU-UHFFFAOYSA-N	318.728	0.452	0	40	DCAB	
O=C(O)CCc1cc(S(=O)(=O)N2CCOCC2)ccc1O	20436370	XJBMZNPNBBKHSD-UHFFFAOYSA-N	315.347	0.430	0	40	DCAB	
C[C@@H](Cn1cccn1)NC(=O)Cn1nnc2ccccc2c1=O	24807199	VFKFFLGUZWMZKK-NSHDSACASA-N	312.333	0.193	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc(Cn2cccn2)o1	27981255	CQGKBJQSXAXZAM-JTQLQIEISA-N	309.347	0.441	0	40	DCAB	
O=C(CNC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1)NC1CC1	32103316	HVDAZAHRMZVUEK-JTQLQIEISA-N	319.336	0.573	0	40	DCAB	
O=C(CN1CCN(c2ncccn2)CC1)NCC(F)(F)F	35414195	HJTAKQUTZALIAB-UHFFFAOYSA-N	303.288	0.277	0	40	DCAB	
CN(Cc1cnn(C)c1)C(=O)[C@@H]1CCCN(S(C)(=O)=O)C1	44386882	LFBQMPAYLFXLQH-GFCCVEGCSA-N	314.411	0.050	0	40	DCAB	
Cc1nn(C)c(C)c1C(=O)NC1CCN(S(C)(=O)=O)CC1	44778099	FIGFCJCBSZXHKG-UHFFFAOYSA-N	314.411	0.191	0	40	DCAB	
CC1CCN(CCNC(=O)N(C)[C@H]2CCS(=O)(=O)C2)CC1	44969450	DFDXPDBYGQTEAH-ZDUSSCGKSA-N	317.455	0.547	0	40	DCAB	
CN(Cc1cnn(-c2ccccc2)n1)C[C@H](O)Cn1cccn1	44975341	GQNDAFMKSJKNDX-INIZCTEOSA-N	312.377	0.957	0	40	DCAB	
O=C(NCc1nnc2ccccn12)c1ccccc1-n1cnnn1	45898841	SRMNOBATZJWYNB-UHFFFAOYSA-N	320.316	0.635	0	40	DCAB	
CC(C)CNC(=O)[C@H]1CCCN(C(=O)CCn2cncn2)C1	46974164	QZJHSWIKRCTDOG-ZDUSSCGKSA-N	307.398	0.679	0	40	DCAB	
C[C@H]1CCCC[C@@H]1OCCNC(=O)Cn1nc(O)ccc1=O	48290496	JFJKNMAURPPISR-RYUDHWBXSA-N	309.366	0.660	0	40	DCAB	
O=C1CN(CCCS(=O)(=O)c2ccc(F)cc2)CCN1	49000269	XPCYSKXIEUFADZ-UHFFFAOYSA-N	300.355	0.421	0	40	DCAB	
COc1cccc([C@@H]2CCCN2C(=O)CN(C)CC(N)=O)c1	52831851	MOFYXQMHSRNYBF-AWEZNQCLSA-N	305.378	0.776	0	40	DCAB	
CNC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](NC)C2)cc1	53203030	KRXGYARTVNFZPD-GFCCVEGCSA-N	311.407	0.419	0	40	DCAB	
NC(=O)c1ccc(OCC(=O)NCCCn2ccnc2)cc1	58392463	XDEZAPKHKXKXKS-UHFFFAOYSA-N	302.334	0.567	0	40	DCAB	
COc1c(CNCCC(=O)N2C[C@H](C)O[C@H](C)C2)c(C)nn1C	58404230	VLUCZIBADXHFDB-TXEJJXNPSA-N	324.425	0.853	0	40	DCAB	
O=C(CN1CCO[C@@H](Cn2cccn2)C1)NCc1cccs1	69392551	KKPKSXNYPMDILA-CYBMUJFWSA-N	320.418	0.962	0	40	DCAB	
CCCCc1nc(CN2CCO[C@@H](Cn3cncn3)C2)no1	70039705	DICLLVNRGUHPPR-GFCCVEGCSA-N	306.370	0.905	0	40	DCAB	
Cc1cn2c(n1)CC[C@H](NC(=O)C[C@@H]1CCS(=O)(=O)C1)C2	72278933	AWBFEVRWYXSXQQ-RYUDHWBXSA-N	311.407	0.447	0	40	DCAB	
Cc1nc(CCC(=O)O)cc([C@@H]2CCCN2S(C)(=O)=O)n1	72343988	DSXYSOHYKDPIOD-LBPRGKRZSA-N	313.379	0.899	0	40	DCAB	
O=C(Cc1ccccc1C(=O)O)NCCCN1CCOCC1	72401544	HPHSSTWITPPMBG-UHFFFAOYSA-N	306.362	0.766	0	40	DCAB	
Cc1n[nH]c([C@@H]2CN(C(=O)COc3cc(C)on3)CCO2)n1	76045142	KREUVNAFUQNCSG-JTQLQIEISA-N	307.310	0.388	0	40	DCAB	
CCOc1nnc(CN2CCO[C@H](c3nc(C)n[nH]3)C2)s1	76048173	DRWVXJIFKWHZJN-VIFPVBQESA-N	310.383	0.937	0	40	DCAB	
CN1C[C@H](Nc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)CCC1=O	77992763	LFVVLDDTJSJQQM-SECBINFHSA-N	318.381	0.907	0	40	DCAB	
O=C(c1cn2cccnc2n1)N1CCN([C@@H]2CCC[C@@H]2O)CC1	84614947	XJCVYLMUNAIRIB-KGLIPLIRSA-N	315.377	0.401	0	40	DCAB	
COc1cccc([C@@H](N)c2nc(CCN3CCOCC3)n[nH]2)c1	95533559	LIRGXZHBHXCATL-OAHLLOKOSA-N	317.393	0.736	0	40	DCAB	
CS(=O)(=O)N1CCC2(CC1)Cc1ccccc1CNC2=O	96080009	FDTPBJXUZSNPGS-UHFFFAOYSA-N	308.403	0.901	0	40	DCAB	
O=C([C@H]1CCCO1)N1CCc2ncc(Cn3cccn3)n2CC1	96196972	VGMRSRCOMXOTLO-CQSZACIVSA-N	315.377	0.692	0	40	DCAB	
COCCN1CCN(C(=O)CNC(C)=O)Cc2ccc(C)nc21	96199046	RFKVFFDOWXFUHR-UHFFFAOYSA-N	320.393	0.321	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C)OC[C@H]2C)cc1C(N)=O	106054237	PGBWVYJNHGTPSH-GHMZBOCLSA-N	312.391	0.892	0	40	DCAB	
CS(=O)(=O)N1CCO[C@H]2CCN(Cc3ccccn3)C[C@@H]21	108532341	WAZLNPQGWOCHOL-KBPBESRZSA-N	311.407	0.316	0	40	DCAB	
C[C@H]1CN(C(=O)NCCCOCC(F)(F)F)CC(=O)N1C	225689375	GCQRXPJCPAYHTO-VIFPVBQESA-N	311.304	0.828	0	40	DCAB	
CC(C)NS(=O)(=O)c1ccc(OCC(=O)N(C)C)cc1	226687090	ZAYTWNLPXCKZBZ-UHFFFAOYSA-N	300.380	0.840	0	40	DCAB	
O=C(O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCCC[C@H]1C(=O)O	247396160	MIUMMNSWCYUYCA-AXFHLTTASA-N	309.322	0.413	0	40	DCAB	
COC[C@@H]1CCS(=O)(=O)C12CN(Cc1cc(C)on1)C2	247907863	KMYZJNYMPXOOCT-NSHDSACASA-N	300.380	0.619	0	40	DCAB	
CNC(=O)C[C@@H]1CN(C(=O)COC2CCCC2)Cc2ccnn21	247948331	KPIYUJCPCSKVJE-CYBMUJFWSA-N	320.393	0.862	0	40	DCAB	
CC(C)CN1CCO[C@@H](CN[C@H]2CCCS(=O)(=O)C2)C1	252486335	IQMCKIMIHKLMBS-KBPBESRZSA-N	304.456	0.510	0	40	DCAB	
CNC(=O)CCc1cccc([C@H]2CCCN(C(=O)CO)C2)n1	257249566	JIXNSXXSZCFBHJ-LBPRGKRZSA-N	305.378	0.459	0	40	DCAB	
O=C(c1cscn1)N1CCOC[C@H](Cc2cc(O)ncn2)C1	257261690	LIKWAYLVHHRDOI-SNVBAGLBSA-N	320.374	0.970	0	40	DCAB	
COc1ccc(OCC(=O)N2CC[C@@](O)(CN(C)C)C2)cc1	257267878	MJEMDBHGENMODN-MRXNPFEDSA-N	308.378	0.599	0	40	DCAB	
Cc1ncc(C(=O)N[C@@H]2CCC[C@@H](N3CCCC3)[C@@H]2O)cn1	257284524	PCZZIBIQGDGPED-RBSFLKMASA-N	304.394	0.893	0	40	DCAB	
CC(C)C(=O)N1CC2(C1)OCC[C@H]2COCC(=O)N1CCCC1	306125675	CXNSRPREICZUAU-AWEZNQCLSA-N	324.421	0.899	0	40	DCAB	
O[C@@H]1[C@@H](NC2Cc3ccccc3C2)CO[C@H]1CN1CCOCC1	514289061	MYSVVEQPOMJIQT-OKZBNKHCSA-N	318.417	0.204	0	40	DCAB	biogenic,in-vitro
CC1(C)C[C@@H](NS(=O)(=O)N2CCC[C@H]2C(=O)O)CCO1	567799508	RUFCZZNIJNUCRR-UWVGGRQHSA-N	306.384	0.327	0	40	DCAB	
COCCN1CC[C@]2(CN(C(=O)c3csnn3)C[C@H]2C)C1=O	1614937368	UAGDYUCSHVDRQC-QMTHXVAHSA-N	324.406	0.495	0	40	DCAB	
O=C(CN1CCO[C@H](C(=O)NC2CC2)C1)Nc1ccc(F)cc1	1888928779	AXONHCNFJJMCKJ-AWEZNQCLSA-N	321.352	0.744	0	40	DCAB	
CCN=c1ccnc(N2CCN(c3nc(C)ns3)CC2)[nH]1	1889083281	BWDYHYWMUCEHTG-UHFFFAOYSA-N	305.411	0.817	0	40	DCAB	
NC(=O)[C@H]1CCCN(C(=O)COC(=O)COc2ccccc2)C1	7895918	XRQKOVPCQDKULM-LBPRGKRZSA-N	320.345	0.333	0	40	DCAB	
CC(=O)N1CCN(C(=O)c2cn(-c3ccc(C)cc3)nn2)CC1	31810164	SAUKXMCGASDOLZ-UHFFFAOYSA-N	313.361	0.880	0	40	DCAB	
Cc1noc(COC(=O)c2cc(S(N)(=O)=O)ccc2C)n1	36692000	QKSLIVHKRLWIBM-UHFFFAOYSA-N	311.319	0.691	0	40	DCAB	
O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)NC[C@@H]1CCCO1	103035172	TXJCYEIIJFAOEZ-AVGNSLFASA-N	308.378	0.847	0	40	DCAB	
CCn1nc(C(=O)N2CC[C@H](C(N)=O)C2)c2ccccc2c1=O	41126587	VXOARZJZKBWIHD-JTQLQIEISA-N	314.345	0.364	0	40	DCAB	
Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C)o2)s1	29028753	FZRQTVJGDYYUQR-UHFFFAOYSA-N	316.364	0.942	0	40	DCAB	
C[C@H]1CCCN(CCCNS(=O)(=O)c2cnn(C)c2)C1	46034424	CEMRXSLSNCIACQ-LBPRGKRZSA-N	300.428	0.820	0	40	DCAB	
Nc1nccnc1C(=O)N1CCN(C(=O)CC2CCCC2)CC1	23100614	ORYWJZRIQWFYQZ-UHFFFAOYSA-N	317.393	0.924	0	40	DCAB	
CN(CC(N)=O)S(=O)(=O)c1ccccc1Br	37408616	NEFQWRGLRNXGHG-UHFFFAOYSA-N	307.169	0.555	0	40	DCAB	
COc1cc(OC)c(OC)cc1CNC(=O)CN1CCOCC1	23695922	AEBQDXSOOSJBRI-UHFFFAOYSA-N	324.377	0.661	0	40	DCAB	
CN(C)C(=O)N1CCN(C(=O)CCNc2ncccn2)CC1	44977517	XTCDWLOYBJRIQB-UHFFFAOYSA-N	306.370	0.104	0	40	DCAB	
CCCCS(=O)(=O)N1CCCC[C@H]1CNS(C)(=O)=O	48906034	YGPYIJFVCKKDIA-NSHDSACASA-N	312.457	0.520	0	40	DCAB	
C[C@@H](C(=O)N1CCCN(Cc2cnn(C)c2)CC1)n1ccnc1	69621797	DOFDCYINMVCMSG-AWEZNQCLSA-N	316.409	0.912	0	40	DCAB	
C[C@@H](Cn1ccnc1)NC(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1	69739196	OHAIWPFEVTZRPN-VHSXEESVSA-N	318.299	0.799	0	40	DCAB	
CCO[C@@H](C(=O)N1CCCN(CC(N)=O)CC1)c1ccccc1	71829251	RJPUXJQTWGGYIM-MRXNPFEDSA-N	319.405	0.784	0	40	DCAB	
Cc1cnn(C[C@@H]2CCCN2C(=O)C2=NN(C)C(=O)CC2)c1	71869708	MBKQWTQJCMOSCD-LBPRGKRZSA-N	303.366	0.791	0	40	DCAB	
O=C(CC1CCCCC1)N1CCN(C(=O)Cn2cnnn2)CC1	71968190	MZHBCEDRHSVMBY-UHFFFAOYSA-N	320.397	0.314	0	40	DCAB	
O=S(=O)(N1CCOCC1)N1CC[C@H](Oc2cccnc2)C1	97015841	MOVNHQXTDXVKTI-ZDUSSCGKSA-N	313.379	0.112	0	40	DCAB	
Cn1ccc(C(=O)N2CCN([C@H]3CCC[C@H]3O)CC2)cc1=O	84321548	JOIGLWJGCTVLTM-UONOGXRCSA-N	305.378	0.057	0	40	DCAB	
COC(=O)NCC(=O)Nc1ccc(N2C[C@H](C)O[C@H](C)C2)nc1	84713742	UHXHZOFFAAHZQM-PHIMTYICSA-N	322.365	0.990	0	40	DCAB	
Cn1cnc(S(=O)(=O)Nc2ccccc2-n2cnnn2)c1	95958485	IUCOMACLTKZMJM-UHFFFAOYSA-N	305.323	0.197	0	40	DCAB	
CNC(=O)[C@H](C)N(C)C(=O)c1cc2c(n(C)c1=O)CCCC2	71770938	CUCNDXDOEQZYAP-JTQLQIEISA-N	305.378	0.471	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)C1(CO)CO	218146748	KXNQSQYLYZCQBS-CHWSQXEVSA-N	314.359	0.287	0	40	DCAB	
Cc1nccc(N2CCO[C@](C)(C(=O)N3CCOCC3)C2)n1	72379716	QRAMPRIEJFZJDN-HNNXBMFYSA-N	306.366	0.239	0	40	DCAB	
CNc1cc([C@H]2CN(C(=O)c3cnn(C)c3)CCO2)nc(C)n1	72387816	MDSCWGAMQHVWRH-CYBMUJFWSA-N	316.365	0.774	0	40	DCAB	
CC1CCN(S(=O)(=O)N2CCC[C@H]2C(=O)NC2CC2)CC1	40501755	ZIJFHBKHLWEAAZ-ZDUSSCGKSA-N	315.439	0.706	0	40	DCAB	
O=S(=O)(c1ccc2c(c1)OCCO2)N1CC(n2ccnn2)C1	225694369	OLYKLJHBLMOKSP-UHFFFAOYSA-N	322.346	0.295	0	40	DCAB	
Cc1nn(C)c(C)c1C[C@@H](C)NC(=O)N[C@@H]1CCCCNC1=O	80578189	HOSWTXKUFXMCTP-QMTHXVAHSA-N	321.425	0.936	0	40	DCAB	
CN(C)c1cnnc(N2CCN(C(=O)c3ccncc3)CC2)c1	224310804	SVFTZGMHXPXSAF-UHFFFAOYSA-N	312.377	0.900	0	40	DCAB	
C[C@@](O)(CNC(=O)C(=O)NC[C@@H]1CCCO1)c1cccs1	75155953	WZEZXATZZHFWJL-IINYFYTJSA-N	312.391	0.367	0	40	DCAB	
CCCS(=O)(=O)N1C[C@@H]2COC[C@H](c3nc(C)no3)[C@@H]2C1	96040743	KIRFMKXGXWGZEH-UTUOFQBUSA-N	315.395	0.780	0	40	DCAB	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12)Nc1nnc[nH]1	230156542	IYJBDSBMSYMUQY-OYNCUSHFSA-N	310.383	0.469	0	40	DCAB	
Cn1ccnc1CN1C[C@@H](O)[C@H](Oc2cccc(C(=O)O)c2)C1	257290927	QEXZYCFUTJNISB-ZIAGYGMSSA-N	317.345	0.742	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCCCn2ccnc2)cc1C(N)=O	352944583	GKIFCBSCHHXHAK-UHFFFAOYSA-N	322.390	0.659	0	40	DCAB	
O=C(N[C@@H]1COC[C@@H](O)[C@H]1O)c1cc2c(Cl)cccc2[nH]1	585285208	NCZWSHOUIRSWNN-UPJWGTAASA-N	310.737	0.672	0	40	DCAB	
O=C(c1ccc(Cl)cn1)N1CCC(O)(c2nn[nH]n2)CC1	585142182	RADLEEBODLOVHW-UHFFFAOYSA-N	308.729	0.372	0	40	DCAB	
COC1CCN(C(=O)Cc2csc(N3CCNC3=O)n2)CC1	46743020	HWZFSYHDBAAXAX-UHFFFAOYSA-N	324.406	0.853	0	40	DCAB	
O=C(c1cccc(O)c1)N1CCN(C(=O)[C@@H]2CCCO2)CC1	57380826	SYZFNSJVXGCARC-AWEZNQCLSA-N	304.346	0.856	0	40	DCAB	
C[C@H](O)CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1	85467186	SYGOHHVGPGTGGU-NSHDSACASA-N	302.371	0.513	0	40	DCAB	
CCN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)Cc1cccc(C)n1	1615149968	UQQCHBFQYXFMMU-XPKDYRNWSA-N	308.378	0.149	0	40	DCAB	
Cc1cc(C)c2c(c1)C(=O)[C@@](O)([C@@H](CC(N)=O)CC(=O)O)O2	1772591740	NNTJACPSCMSJDU-BJOHPYRUSA-N	307.302	0.533	0	40	DCAB	
O=C(CN1C(=O)CCC1=O)N1CCn2nc(C3CC3)cc2C1	390829339	DSBGVPQXMITAKA-UHFFFAOYSA-N	302.334	0.252	0	40	DCAB	
CCS(=O)(=O)N1CCC(NCc2c(C)n[nH]c2C)CC1	36864790	QLEOYOOJGMQAAU-UHFFFAOYSA-N	300.428	0.930	0	40	DCAB	
CN1CCCC[C@@]2(CN(C(=O)CN3CCCC3)CCO2)C1=O	2037984909	RDTBSAXDEVSFFQ-MRXNPFEDSA-N	309.410	0.322	0	40	DCAB	
CC(=O)Nc1cccc(NS(=O)(=O)c2cnc(O)[nH]c2=O)c1	4270316	CXRJQPJPPGJYKE-UHFFFAOYSA-N	324.318	0.235	0	40	DCAB	
COC(=O)[C@H](C)OC(=O)c1cc(S(N)(=O)=O)ccc1OC	14070665	ADHPQXJCXVWYRQ-ZETCQYMHSA-N	317.319	0.061	0	40	DCAB	
CS(=O)(=O)N1CC(n2nc(-c3ccccc3)ccc2=O)C1	19572206	IWJDTWJDGWVMIR-UHFFFAOYSA-N	305.359	0.727	0	40	DCAB	
CN1CCN([C@H]2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)CC1	23476887	WGWJBMQBKWOFHC-ZDUSSCGKSA-N	317.345	0.264	0	40	DCAB	
C[C@H]1NC(=S)N(Cc2ccc(N3CCN(C)CC3)nc2)C1=O	32778514	VACGCVCHYWRIPZ-LLVKDONJSA-N	319.434	0.439	0	40	DCAB	
CCCCN(C)S(=O)(=O)NCC(C)(C)N1CCOCC1	32825632	UMXJLQIPTRPUKT-UHFFFAOYSA-N	307.460	0.664	0	40	DCAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H]2C(=O)O)c1	35686142	UABKTQZGZKBZPC-SNVBAGLBSA-N	315.347	0.942	0	40	DCAB	
COC(=O)C[C@@H](NC(=O)Cn1cnnn1)c1ccccc1Cl	44889134	HWSMVEIFZMQPGJ-LLVKDONJSA-N	323.740	0.747	0	40	DCAB	
C[C@H](CN1CCOCC1)NC(=O)NCc1cccnc1N(C)C	44954703	NXMVRRHHTCMSMS-CYBMUJFWSA-N	321.425	0.668	0	40	DCAB	
COCCNC(=O)c1cccnc1S(=O)(=O)C(F)(F)F	57963227	OTQSKRKBNBYMEJ-UHFFFAOYSA-N	312.269	0.751	0	40	DCAB	
O[C@H](CN1CCCN(C[C@@H]2CCCO2)CC1)Cn1cccn1	58379211	WWBRNCNPONQIDQ-CVEARBPZSA-N	308.426	0.431	0	40	DCAB	
CC(C)(C)OC(=O)N[C@@H]1CCCN(c2cc(=O)[nH]c(N)n2)C1	59842309	ONTHTHYMQXMLHB-SECBINFHSA-N	309.370	0.846	0	40	DCAB	
O=C(NCCn1ccnc1)N1CCN(Cc2cccnc2)CC1	65449301	UKJQGDYTBXHRQW-UHFFFAOYSA-N	314.393	0.806	0	40	DCAB	
Cc1nn(-c2ccccn2)c2ncc(C(=O)N(C)CC(N)=O)cc12	65515642	YCUJINQPASELCA-UHFFFAOYSA-N	324.344	0.681	0	40	DCAB	
C[C@@H](C(=O)NCC(F)(F)F)N1CCC(N2CCNC2=O)CC1	65624382	TWBFDIHVACWCPD-VIFPVBQESA-N	322.331	0.543	0	40	DCAB	
Cn1cc(CN[C@H]2CS(=O)(=O)C[C@H]2N2CCCCC2)cn1	69620179	ALNJXDMZEDWIBV-UONOGXRCSA-N	312.439	0.161	0	40	DCAB	
Cc1cc(NC(=O)CN2CCC[C@H](Cn3cncn3)C2)no1	69630452	GCFCUOIROOHCOB-LBPRGKRZSA-N	304.354	0.925	0	40	DCAB	
CCOC[C@H](O)CN1CCN(C(=O)c2cc(Cl)c[nH]2)CC1	69744595	ASUNTQQOYKXAKK-GFCCVEGCSA-N	315.801	0.823	0	40	DCAB	
CCOCCN1CCN(CC(=O)NCc2ccccn2)C[C@@H]1C	69818895	SBPIAFAETVKGNM-HNNXBMFYSA-N	320.437	0.740	0	40	DCAB	
Cc1nc(CN2CCC[C@H](N(C)CCS(C)(=O)=O)C2)no1	71876924	TXNCQHBLMNOAKC-LBPRGKRZSA-N	316.427	0.319	0	40	DCAB	
Cc1cc(NC(=O)CCN2CCc3nn(C)c(=O)cc3C2)no1	72302242	FLYFIYHMRSUCAI-UHFFFAOYSA-N	317.349	0.464	0	40	DCAB	
Cc1ncc2c(n1)CN(CC(=O)N1CCCC[C@H]1C(N)=O)CC2	75584785	PDYZGOFFQMFXTI-AWEZNQCLSA-N	317.393	0.010	0	40	DCAB	
NS(=O)(=O)C[C@@H]1CCCN1CCOc1ccccc1F	79311693	HKYXQRYBGBXXTM-NSHDSACASA-N	302.371	0.957	0	40	DCAB	
O=C1CCN(S(=O)(=O)N2CCC[C@H]2c2ccco2)CCN1	84432371	DXHPJFRABTVOGB-NSHDSACASA-N	313.379	0.483	0	40	DCAB	
O=C(c1cnn2cccnc12)N1CCN([C@H]2CCC[C@H]2O)CC1	84614912	NVERGPBCQGIPSU-UONOGXRCSA-N	315.377	0.401	0	40	DCAB	
O=C(CCCn1cncn1)N1CCN([C@@H]2CCC[C@H]2O)CC1	84618657	AXVGLTPNHJIJKU-ZIAGYGMSSA-N	307.398	0.116	0	40	DCAB	
CCNS(=O)(=O)[C@H]1CCN(C(=O)c2ccc(F)cc2)C1	92570281	TYFUPZMNMQVYMZ-LBPRGKRZSA-N	300.355	0.980	0	40	DCAB	
C[C@@H](NC(=O)N(C)C[C@H](O)CN1CCN(C)CC1)C(C)(C)C	95411297	GNSADXZPTLDPDQ-KGLIPLIRSA-N	314.474	0.671	0	40	DCAB	
CCn1cnnc1CNC(=O)N1CCN(Cc2ccco2)CC1	95950773	PBUQDFOTXGCUEF-UHFFFAOYSA-N	318.381	0.918	0	40	DCAB	
CCS(=O)(=O)N1CCc2ncnc([C@H]3CCOC3)c2CC1	96058686	AJLGSOVDAOERTI-NSHDSACASA-N	311.407	0.731	0	40	DCAB	
COCCn1cc2c(n1)[C@@H](CNC(=O)c1ccncc1)OCC2	96059709	ABNWBIKNFZQHER-CQSZACIVSA-N	316.361	0.968	0	40	DCAB	
COC(=O)CCC(=O)N1C[C@@H]2CN(Cc3ccccn3)C[C@@H]2C1	96080928	LAYMJYJCQJXHHA-OKILXGFUSA-N	317.389	0.925	0	40	DCAB	
CN(C)C(=O)N[C@H]1COCCC12CCN(S(C)(=O)=O)CC2	96216276	FYOBBNUYPLYMIV-NSHDSACASA-N	319.427	0.088	0	40	DCAB	
COCC(=O)N1CC[C@]2(COCc3cnc(N(C)C)nc32)C1	96244042	UPWHYBWONCDJDQ-OAHLLOKOSA-N	306.366	0.189	0	40	DCAB	
COCC(=O)N1CC[C@]2(COCc3c(C)nc(N(C)C)nc32)C1	96244470	LUDSFZHJJXAQIY-MRXNPFEDSA-N	320.393	0.498	0	40	DCAB	
CCc1ncnc(N2CCN(Cc3n[nH]c(C)n3)CC2)c1F	96492127	XUVOCDNLFVPKRN-UHFFFAOYSA-N	305.361	0.927	0	40	DCAB	
O=c1c2ccncc2ncn1C[C@H](O)COCc1ccco1	97080170	QPDDTMVTUBYLFK-NSHDSACASA-N	301.302	0.962	0	40	DCAB	
CC(=O)N1CCN([C@H]2CN(Cc3nnc(C)o3)C[C@@H]2C)CC1	107058249	DOSFRJLIXYJCDD-FZMZJTMJSA-N	307.398	0.362	0	40	DCAB	
CC[C@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NCCO	217457007	UFZRAVJCDQYQJF-VIFPVBQESA-N	316.379	0.866	0	40	DCAB	
COCCCNC(=O)[C@H](c1ccccc1)N(C)S(C)(=O)=O	223716831	QOXFSYFZXZVNSV-ZDUSSCGKSA-N	314.407	0.772	0	40	DCAB	
CNC(=O)CCNC(=O)[C@@]1(C)CC(c2ccccc2OC)=NO1	226746354	XFCHDUYGRXPMLR-MRXNPFEDSA-N	319.361	0.831	0	40	DCAB	
Cc1ccc(-c2nn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=S)o2)cc1	248059827	CWTKYAHLAKELJQ-PRULPYPASA-N	324.358	0.793	0	40	DCAB	
COCC(=O)N1CC[C@H](Cc2cnc(-c3cc[nH]n3)cn2)C1	257251406	JQQHQXIEMLZEIS-LLVKDONJSA-N	301.350	0.904	0	40	DCAB	
CNC(=O)[C@@H]1CN(Cc2ccc(F)cc2)CCN(C(C)=O)C1	257279168	OFIITUVZNCVDCC-CQSZACIVSA-N	307.369	0.852	0	40	DCAB	
CNC(=O)c1cccc([C@@H]2CN(S(C)(=O)=O)CCN2C)c1	257334090	YELUQZVTGIMCNS-ZDUSSCGKSA-N	311.407	0.294	0	40	DCAB	
CC(=O)N1CCO[C@](C)(C(=O)NCCn2nc(C)cc2C)C1	257340418	ZFZJGVHGQLPEFI-HNNXBMFYSA-N	308.382	0.254	0	40	DCAB	
CN(C)C(=O)[C@H]1CN(C(=O)Cc2ccccc2)[C@@H]2CCO[C@H]12	585109097	UMYVXFPTFYKERM-SQWLQELKSA-N	302.374	0.933	0	40	DCAB	
CS(=O)(=O)c1ccccc1N1CCO[C@H](Cn2cncn2)C1	606154905	PGNTVQNVKLYVFJ-LBPRGKRZSA-N	322.390	0.587	0	40	DCAB	
CCn1c(C)nc2cc(C(=O)N[C@@H]3COC[C@@H](O)[C@H]3O)ccc21	643551111	JMRCFLKCGZYHHY-YUELXQCFSA-N	319.361	0.215	0	40	DCAB	
CC1CC(C(=O)N2C[C@@H]3OC[C@H](C(=O)N4CCCO4)[C@@H]3C2)C1	1565548023	WHQQFWRMTVYBFO-TYCJUYHCSA-N	308.378	0.670	0	40	DCAB	
Cn1cc(N2C[C@@]3(CCN(C(=O)[C@@H]4C[C@H]4F)C3)CC2=O)cn1	1565550573	DQRFCHSULLQSHV-JMSVASOKSA-N	306.341	0.734	0	40	DCAB	
CC(C)N1C[C@]2(CCN(C(=O)c3ccon3)C2)COCC1=O	2037984066	OWENLLYPUSUVEW-OAHLLOKOSA-N	307.350	0.774	0	40	DCAB	
COc1cnc(O[C@@H]2CCN(c3cc(N(C)C)ncn3)C2)nc1	2087128244	MZPCPKMERRVLIN-LLVKDONJSA-N	316.365	0.999	0	40	DCAB	
NC(=O)CN1C(=O)[C@](O)(CC(=O)c2ccccc2)c2ccccc21	89290	WVPHFLSDQXLLGS-SFHVURJKSA-N	324.336	0.979	0	40	DCAB	
CC[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1NCc1c[nH]nc1C	78898646	JTYPYVHDKCWGFE-YPMHNXCESA-N	300.428	0.868	0	40	DCAB	
Cc1cc(=O)oc(C)c1C(=O)OCC(=O)NC(=O)NC(C)C	26010418	HLZUAUDLUBGWQP-UHFFFAOYSA-N	310.306	0.648	0	40	DCAB	
CC(C)NC(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CCO)nn1	8297957	RVGLVQANUUTYOV-CFVMTHIKSA-N	321.425	0.048	0	40	DCAB	biogenic,in-vitro
CCc1noc(C)c1C(=O)N1CCN(CC(=O)NC2CC2)CC1	36386294	XHFMOOQFZSXPNK-UHFFFAOYSA-N	320.393	0.582	0	40	DCAB	
COC[C@H](O)CN(CCO)C[C@H](O)Cn1ccc2ccccc21	36602822	QHFPUUSVICKZOS-JKSUJKDBSA-N	322.405	0.304	0	40	DCAB	
NC(=O)C(NC(=O)c1ccc(-c2ccccc2F)s1)C(N)=O	46333208	IBZFKDKMEGFLLK-UHFFFAOYSA-N	321.333	0.623	0	40	DCAB	
CCS(=O)(=O)N1CCC2(CCC(=O)N(CCOC)C2)CC1	108536361	ZWMHFFZUMJEMJM-UHFFFAOYSA-N	318.439	0.687	0	40	DCAB	
Cc1nn(C)cc1CN1C[C@H](C(=O)NC2CC2)[C@H]2OCC[C@H]21	108530452	HQIZJRYAVHKNJY-RRFJBIMHSA-N	304.394	0.596	0	40	DCAB	
COC(=O)[C@](C)(NC(=O)Cn1cncn1)c1cc(F)ccc1F	71795870	JEOUNBFHWLQPJW-CQSZACIVSA-N	324.287	0.761	0	40	DCAB	
Nn1c(SCC(=O)NC[C@@H]2CCCO2)nnc1-c1ccco1	5335913	LTINWICDBPCDDI-VIFPVBQESA-N	323.378	0.639	0	40	DCAB	
CC(=O)N1CCN(C(=O)CN(C)C2CCN(C(C)C)CC2)CC1	65591917	DMXQLUDOXVSXTN-UHFFFAOYSA-N	324.469	0.482	0	40	DCAB	
CC(C)CCS(=O)(=O)N(C)CCCN1CCN(C)CC1	71914081	YRUREJUOFCNSOA-UHFFFAOYSA-N	305.488	0.932	0	40	DCAB	
CC[C@H]1CN(C(=O)c2ccc(OC)nn2)C[C@H]1N1CCOCC1	84736085	URICKAZSSNCIFF-GXTWGEPZSA-N	320.393	0.668	0	40	DCAB	
O=C(Nc1cnn(CCN2CCOCC2)c1)c1ccccn1	69568339	KBXBOFISSIOXJV-UHFFFAOYSA-N	301.350	0.863	0	40	DCAB	
CN(CCCC(=O)O)C(=O)Cn1c(=O)n(C)c2ccccc21	72291182	GFSJEVYINYWWSM-UHFFFAOYSA-N	305.334	0.663	0	40	DCAB	
CC(=O)c1cccc(OC[C@H](O)CN2CCC[C@@H]2C(N)=O)c1	72319286	HLMHICIBRRDPTF-UKRRQHHQSA-N	306.362	0.579	0	40	DCAB	
CCOCC(=O)N1CCC[C@H](S(=O)(=O)NC2CCCC2)C1	96005316	YMQVMBZIOYSSFC-ZDUSSCGKSA-N	318.439	0.876	0	40	DCAB	
CC(C)[C@@H](NC(N)=O)C(=O)N1CCC(Nc2cccnn2)CC1	75131349	WQZFCOAEZHNCDO-CYBMUJFWSA-N	320.397	0.572	0	40	DCAB	
O=C1NC[C@H](C(=O)NC[C@@H](c2cccs2)N2CCCC2)N1	89799945	GBRWGPZFYYQMNL-MNOVXSKESA-N	308.407	0.683	0	40	DCAB	
CC(C)NC(=O)NC(=O)[C@@H](C)N1CCN([C@@H]2CCOC2)CC1	89885269	LYTLRHCRUYQJOK-CHWSQXEVSA-N	312.414	0.016	0	40	DCAB	
O=C(Cn1nc(N2CCOCC2)ccc1=O)Nc1cccnc1	61719488	OFYSFWWYYUCMIZ-UHFFFAOYSA-N	315.333	0.114	0	40	DCAB	
O=C(NCCOc1cc(N2CCOCC2)ncn1)c1ccco1	35598372	WXMIXGQIHKFDOT-UHFFFAOYSA-N	318.333	0.715	0	40	DCAB	
Cc1nc(C(=O)N2CCOCCN2)nn1-c1ccc(F)cc1	562964707	MQLAWQKRWAGMRP-UHFFFAOYSA-N	305.313	0.692	0	40	DCAB	
NS(=O)(=O)c1ccc(Cn2cccc(C(=O)O)c2=O)cc1	225791937	MGXQYRBRYLGKGH-UHFFFAOYSA-N	308.315	0.242	0	40	DCAB	
C[C@H]1CN(CCN(C)C(=O)NCCc2ccnn2C)C[C@@H](C)O1	195077439	MCRULNYNDWUIHZ-OKILXGFUSA-N	323.441	0.713	0	40	DCAB	
CCNS(=O)(=O)[C@@H]1CCN(Cc2cn(C)nc2CC)C1	97235533	QMUDJHCFAJEVLJ-GFCCVEGCSA-N	300.428	0.496	0	40	DCAB	
Cc1noc([C@]23COC[C@H]2CN(C(=O)c2ncccn2)C3)n1	96110067	JIXFYFSSLPQNBW-QMTHXVAHSA-N	301.306	0.208	0	40	DCAB	
O=C(NCCO)c1sc2ncccc2c1[C@H]1CNCCO1	257307081	SXDANQORTBPZQZ-SNVBAGLBSA-N	307.375	0.679	0	40	DCAB	
CC(=O)N1[C@H]2CCN(C(=O)Cn3ccnc3)C[C@@H]2C[C@]1(C)CO	257214965	COCNRRKBTSRDTG-OFQRWUPVSA-N	320.393	0.103	0	40	DCAB	
COc1cc(N2CCN(Cc3nncn3C)CC2=O)ccn1	1776008004	RIWVBHRPKVSXKF-UHFFFAOYSA-N	302.338	0.068	0	40	DCAB	
Cc1ncnc(N2CCN(c3cc(=O)n(C)cn3)CC2)c1F	1776008621	KOIRHRBCXVAVSQ-UHFFFAOYSA-N	304.329	0.344	0	40	DCAB	
Cn1c(=O)c2c(nc(N)n2Cc2ccc(F)cc2)n(C)c1=O	390140	IMURMMGYGJTBIY-UHFFFAOYSA-N	303.297	0.203	0	40	DCAB	
COc1cc([C@@H]2CC3(C)NC(=O)C2C(=O)N3)cc(OC)c1OC	5964016	RMOFNLPICOFCTQ-GKMMUAHYSA-N	320.345	0.778	0	40	DCAB	biogenic
COc1ccc(N2C[C@H](NC(=O)NCCO)CC2=O)cc1OC	4479772	QLTZFCLXVGNYJV-SNVBAGLBSA-N	323.349	0.101	0	40	DCAB	
O=C(COC(=O)c1cc(=O)[nH]c(O)n1)Nc1cccc(Cl)c1	2638093	AEVATRVGSKDJTP-UHFFFAOYSA-N	323.692	0.924	0	40	DCAB	
O=C([C@H]1CN(Cc2cccnc2)CCO1)N1CCSCC1	1888834271	PCJMRHCHQOQWNE-CQSZACIVSA-N	307.419	0.858	0	40	DCAB	
Cc1c(S(=O)(=O)NC2CCCCC2)c(=O)n(C)c(=O)n1C	5055902	ZJMCKANOWBVKQW-UHFFFAOYSA-N	315.395	0.003	0	40	DCAB	
COC[C@](C)(CNS(=O)(=O)c1cn(C)c(C(C)C)n1)OC	575612295	LEPCHADCJMCGBS-ZDUSSCGKSA-N	319.427	0.873	0	40	DCAB	
Cc1cc(=O)n2nc(Sc3nnnn3C3CC3)sc2n1	32824970	GTHRCQXWKITJHK-UHFFFAOYSA-N	307.364	0.932	0	40	DCAB	
CCNC(=O)NC(=O)CN1CCN(Cc2ccccn2)CC1	22011896	DEHLACKSCDRIMG-UHFFFAOYSA-N	305.382	0.045	0	40	DCAB	
C[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)n1cccn1	28193802	BYQMFNNQCRIAPR-LLVKDONJSA-N	322.390	0.450	0	40	DCAB	
CC(=O)Nc1ccc(NC(=O)CN2CCN(C(C)=O)CC2)cc1	36389881	KCDNBYULYFHEMN-UHFFFAOYSA-N	318.377	0.748	0	40	DCAB	
O=C(O)Cn1c2c(c(=O)n(Cc3ccccc3)c1=O)CCC2	41105033	QGRAFUFZXRXQRM-UHFFFAOYSA-N	300.314	0.632	0	40	DCAB	
CCc1nnc(SCC(=O)Nc2ccccc2F)n(N)c1=O	28561734	KPELTLCRRVJSNI-UHFFFAOYSA-N	323.353	0.784	0	40	DCAB	
C[C@@]1(c2cccs2)NC(=O)N(CC(=O)N2CCNC2=O)C1=O	53864331	VXPHQEBQSPKCGO-ZDUSSCGKSA-N	322.346	0.067	0	40	DCAB	
C[C@H](C(=O)NC(N)=O)N1C(=O)N[C@](C)(c2ccccc2)C1=O	2645854	RHUOAINZKRSBII-XLKFXECMSA-N	304.306	0.037	0	40	DCAB	
Cc1cc(NC(=O)[C@@H](C)OC(=O)CN2C(=O)CCC2=O)no1	24080069	ROTBIUVOSZJOBL-MRVPVSSYSA-N	309.278	0.002	0	40	DCAB	
Cc1ccc(C(=O)N2CCN(S(=O)(=O)N(C)C)CC2)s1	25205862	BKZQTOXFWYXLTP-UHFFFAOYSA-N	317.436	0.621	0	40	DCAB	
C[C@H]1CN(Cc2ccccc2NCC(=O)NC(N)=O)C[C@@H](C)O1	55870349	TWKCIENIRPEZQC-TXEJJXNPSA-N	320.393	0.903	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H]1C(=O)NCCOc1ccccc1	25646061	IBNFJGZZWUKUDK-ZDUSSCGKSA-N	312.391	0.606	0	40	DCAB	
CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCNC(=O)C2)c1C	57024633	ZDQMSDMUKJRTDF-NSHDSACASA-N	321.377	0.811	0	40	DCAB	
CS(=O)(=O)c1ccc(C(=O)N(CC(N)=O)C2CCCC2)cc1	47236425	IXJHMKMQMTVPAK-UHFFFAOYSA-N	324.402	0.960	0	40	DCAB	
CCN(Cc1ccccc1)c1c(N)n(CCOC)c(=O)[nH]c1=O	27275122	GTSVFCMITXPSHW-UHFFFAOYSA-N	318.377	0.792	0	40	DCAB	
COCCN(CCOC)S(=O)(=O)NCc1cccnc1	58007593	ULEOERIFJXTTPW-UHFFFAOYSA-N	303.384	0.011	0	40	DCAB	
CCN(CC)S(=O)(=O)N[C@H](C)C(=O)N1CCCC[C@H]1C	58268653	MEHUNOUWGACVQE-VXGBXAGGSA-N	305.444	0.952	0	40	DCAB	
COc1ccc(S(=O)(=O)Cc2nc(N)nc(N(C)C)n2)cc1	44947775	XKKWAOXLUAMYSG-UHFFFAOYSA-N	323.378	0.502	0	40	DCAB	
C[C@H](OC(=O)C1C[C@@H]2CCC[C@H](C1)C2=O)C(=O)N1CCNC1=O	7633142	FCDXDRIOVQNQPS-WSMDXJOWSA-N	322.361	0.865	0	40	DCAB	
COc1ccc(N2C(=O)CS[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	5010689	HQLDWLJJXXBRRN-NWDGAFQWSA-N	313.400	0.941	0	40	DCAB	
Cc1ccc(C(=O)N2CCN(Cc3cc(C)on3)CC2)c(=O)[nH]1	65552735	UZCUFEUFXGASNI-UHFFFAOYSA-N	316.361	0.938	0	40	DCAB	
CC(=O)N1CCN(C(=O)CSc2nnc3ccccn23)CC1	8245022	XXDGJJSIEWCHHV-UHFFFAOYSA-N	319.390	0.512	0	40	DCAB	
CCOC(=O)[C@@H](C)N1CCC[C@H](C(=O)N(C)CCOC)C1	69972358	XWKCJHFLIQFWLJ-OLZOCXBDSA-N	300.399	0.755	0	40	DCAB	
Cc1ccc2nc(CN[C@@H]3CCc4ncnn4C3)cc(=O)n2c1	69949726	PBYUGPKZYPTEAG-GFCCVEGCSA-N	310.361	0.699	0	40	DCAB	
Cc1ccc([C@@H]2CC(=C3C(=O)N(C)C(=O)N(C)C3=O)NN2)s1	9419603	BOWFUPNDSHDJJV-QMMMGPOBSA-N	320.374	0.900	0	40	DCAB	
O=C(NCC(=O)N1CC[C@@](O)(C(F)(F)F)C1)c1ccccc1	78025460	YHQGHYXFGZLGRP-ZDUSSCGKSA-N	316.279	0.942	0	40	DCAB	
Cn1nc2c(cc1=O)CN(Cc1nnnn1-c1ccccc1)CC2	72302456	ONJZFEBTPZVBCX-UHFFFAOYSA-N	323.360	0.314	0	40	DCAB	
C[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N(C)Cc1ccco1	36386135	WNUVHCAPHDSJSJ-NEPJUHHUSA-N	314.407	0.745	0	40	DCAB	
O=C(c1cn(Cc2ccccn2)nn1)N1CCc2n[nH]cc2C1	525712502	RRUNUFZTUQSHQS-UHFFFAOYSA-N	309.333	0.643	0	40	DCAB	
COc1ccc(N2C(=O)C[C@H](N3CCOCC3)C2=O)c(OC)c1	36634100	CTQASGLJXAJMIF-ZDUSSCGKSA-N	320.345	0.668	0	40	DCAB	
C[C@@H](NS(=O)(=O)c1ccc2c(c1)OC(F)(F)O2)C(=O)O	96528505	MXTBBLXCOAHNQO-RXMQYKEDSA-N	309.246	0.760	0	40	DCAB	
CN(C)C(=O)NC[C@]12COC[C@H]1CN(Cc1cnn(C)c1)C2	96209366	NPPRUQFATQAROE-HIFRSBDPSA-N	307.398	0.140	0	40	DCAB	
COCCC(=O)N1Cc2ccnn2C[C@H](c2nc(C)no2)C1	96188871	PYRZCISWJDWABE-LLVKDONJSA-N	305.338	0.737	0	40	DCAB	
CNC(=O)[C@H]1CN(C(=O)COC2CCCC2)Cc2ccnn21	247971220	URJXRRJGRXJWDY-CYBMUJFWSA-N	306.366	0.472	0	40	DCAB	
CCS(=O)(=O)N(C)C[C@@]1(O)CCCN(c2cnccn2)C1	257278974	OELLUAHDOUHMLM-ZDUSSCGKSA-N	314.411	0.089	0	40	DCAB	
O=C(NCCCc1nc[nH]n1)Nc1nnc(C(F)F)s1	390835330	LBADKFBAVCPRMC-UHFFFAOYSA-N	303.298	1.348	0	40	DCAB	
COc1ccccc1OCC(=O)N1CC2(C[C@@H](CO)CN2C)C1	585093934	QKHRQFFWKAUZKX-CYBMUJFWSA-N	320.389	0.599	0	40	DCAB	
O=C(O)CN1CC[C@@H](n2c(=O)sc3ccccc3c2=O)C1=O	663220105	NPAHYPJUSANQNR-SECBINFHSA-N	320.326	0.281	0	40	DCAB	
COCCNC(=O)[C@H]1CN(C(=O)C2CCC2)Cc2cncn21	585095981	WHSRVHMFKKGLAN-CYBMUJFWSA-N	306.366	0.329	0	40	DCAB	
CCN1CCC[C@@H]1[C@@H]1CCCN1C(=O)c1ccc(=O)n(C)n1	72234543	KKJXWAGCJCTLGI-KGLIPLIRSA-N	304.394	0.869	0	40	DCAB	
COc1ccc(C[C@H](NC(C)=O)C(=O)N2CCNCC2)cc1	13997791	WKBNDPHVGNEKMB-HNNXBMFYSA-N	305.378	0.174	0	40	DCAB	
O=S(=O)(NC1CCN(C[C@H]2CCCOC2)CC1)C1CC1	1849748225	PMQRJCYVSUHWFK-GFCCVEGCSA-N	302.440	0.959	0	40	DCAB	
COC[C@@H]1Cn2nnc(C)c2CN1C(=O)Cc1ccc(F)cn1	1614934608	WYAWOQFLOQPKNC-ZDUSSCGKSA-N	319.340	0.721	0	40	DCAB	
COCCN1C[C@]2(COCCN(Cc3cccnc3)C2)CC1=O	1614948725	QXQHQOHFXNJCFO-KRWDZBQOSA-N	319.405	0.779	0	40	DCAB	
COCCC(=O)N1CCC[C@@](C(=O)N(C)C)(n2cccn2)C1	2055772409	GPNPFDXPXHKEAF-OAHLLOKOSA-N	308.382	0.326	0	40	DCAB	
COc1ccccc1CNC(=O)C(=O)NCC1CCN(C)CC1	22999064	AHBQTRAZWZFLRT-UHFFFAOYSA-N	319.405	0.769	0	40	DCAB	
COc1nc(CNC(=O)c2cccnc2)nc(N2CCCC2)n1	575607720	PSBWSIXROCTPEL-UHFFFAOYSA-N	314.349	0.805	0	40	DCAB	
O=S(=O)(NCCc1nnc2ccccn12)c1cccnc1	81063953	IQGKQHAYMMNOBL-UHFFFAOYSA-N	303.347	0.645	0	40	DCAB	
CC(C)C[C@H](CNC(=O)[C@@H](C)n1cncn1)N1CCOCC1	45236565	BTXNTSMGEKCPLT-ZIAGYGMSSA-N	309.414	0.702	0	40	DCAB	
O=C(NC[C@@H]1Cc2ccccc2O1)N[C@H]1CCCCNC1=O	45666632	UFRCIQDWHGADMB-STQMWFEESA-N	303.362	0.958	0	40	DCAB	
Cc1ccc(S(=O)(=O)NC(=O)NCCC[S@@](C)=O)cc1	6022752	PBSOWGUFLXQDMX-IBGZPJMESA-N	318.420	0.752	0	40	DCAB	
COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(C)s1	6679746	JMBVFJCPZDBPKJ-UHFFFAOYSA-N	305.377	0.864	0	40	DCAB	
CCNC(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1	8185602	QWIPWLSTGYAZMB-UHFFFAOYSA-N	303.318	0.535	0	40	DCAB	
CS(=O)(=O)N1CCO[C@H]2CCN(C(=O)c3ccco3)C[C@@H]21	108532234	OYBPMKBKODSTAI-QWRGUYRKSA-N	314.363	0.155	0	40	DCAB	
NC(=O)CN(CC(=O)N1CCO[C@@H]2CCCC[C@@H]21)C1CCCC1	52844055	SKTHJXBIQROTIS-LSDHHAIUSA-N	323.437	0.886	0	40	DCAB	
CCOC(=O)N1CCN(c2ccc(S(N)(=O)=O)cn2)CC1	21972133	YUPWKIZKHWLVIW-UHFFFAOYSA-N	314.367	0.008	0	40	DCAB	
CS(=O)(=O)Cc1cccc(C(=O)N2CCC[C@H](C(N)=O)C2)c1	61497751	WEINSYCRWQGLCB-ZDUSSCGKSA-N	324.402	0.569	0	40	DCAB	
Cn1nc(NCCCn2cnc3ccccc32)c(=O)n(C)c1=O	24748817	LIZGXKFHFRCGRF-UHFFFAOYSA-N	314.349	0.331	0	40	DCAB	
CCCc1noc([C@@H](C)N2CCN(CC(=O)N(C)C)CC2)n1	58218864	UZOUUVPMFVBNLU-GFCCVEGCSA-N	309.414	0.789	0	40	DCAB	
C[C@H](Cn1cccn1)NC(=O)NC[C@H](O)CN1CCCCC1	44954798	QNBJXQBGXSFXFL-KGLIPLIRSA-N	309.414	0.418	0	40	DCAB	
Cn1cccc1C(=O)N1CCCC[C@@H]1C(=O)N1CCOCC1	66486634	CXQIEJQFUQJRIL-CQSZACIVSA-N	305.378	0.879	0	40	DCAB	
COC(=O)C1=NN[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12	4893453	NCSPAOJVBXCTFA-STQMWFEESA-N	323.308	0.830	0	40	DCAB	
Cc1cccc(C(=O)N2CCC(N3CCC[C@@H]3C(N)=O)CC2)n1	69700969	WSLYLGAYAQFSMF-OAHLLOKOSA-N	316.405	0.944	0	40	DCAB	
COc1cccc([C@H]2C=C(C(=O)O)Nc3nnnn32)c1OC	4942707	RNIAIHCXEHGZRT-SECBINFHSA-N	303.278	0.674	0	40	DCAB	
O=C(COC(=O)[C@H]1CCCO1)NCc1ccc2c(c1)OCO2	7034387	SMCNAGMQVKRATQ-GFCCVEGCSA-N	307.302	0.754	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)N[C@H]1CCc2c(O)cccc21	71920314	APSHSORLFOKYMB-CABZTGNLSA-N	310.375	0.866	0	40	DCAB	
CON(C)C[C@H](O)Cn1cc(NC(=O)Nc2cc(C)on2)cn1	72291877	VTKOBORAXLGWIA-NSHDSACASA-N	324.341	0.678	0	40	DCAB	
C[C@@H]1CN(C(=O)CCc2cnn(C)c2)C[C@@H]1N1CCOCC1	72300435	ZHDWCRNGKCMCQP-HIFRSBDPSA-N	306.410	0.532	0	40	DCAB	
Cn1nc2n(c1=O)CCN(C(=O)c1cccc3ncccc13)C2	95446884	BJKAIASBJKSWEX-UHFFFAOYSA-N	309.329	0.786	0	40	DCAB	
CCS(=O)(=O)NCCCN1CC[C@@H](Oc2cccnc2)C1	89274458	SPMBSNRXFQQBKP-CQSZACIVSA-N	313.423	0.864	0	40	DCAB	
Cc1cnn(CCC(=O)N2CCNCCC23CCOCC3)c1	1551458975	UFBFPNNHDZVFLB-UHFFFAOYSA-N	306.410	0.953	0	40	DCAB	
CCOC(=O)C1=CC[C@@H]2C[C@@H](C(=O)OCC)N(C(C)=O)[C@H]2O1	3846734	UCXHIPIJAPEYSV-MDZLAQPJSA-N	311.334	0.980	0	40	DCAB	biogenic
CCn1ncc(CNC(=O)N[C@@H](c2nccn2C)C2CC2)n1	527938626	KIZREWXMRUPPPW-GFCCVEGCSA-N	303.370	0.982	0	40	DCAB	
CCOC(=O)[C@@]1(N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(OC)cc1	218070822	OXDQWDHQDGRIMI-OBJOEFQTSA-N	313.375	0.466	0	40	DCAB	
O=C(NC[C@H]1OC[C@@H](NCc2c[nH]cn2)[C@@H]1O)c1cccs1	77264244	XUARAPKKDGGNDT-WZRBSPASSA-N	322.390	0.119	0	40	DCAB	biogenic,in-vitro
CC[C@H](C(=O)O)N1CCN(CC(=O)NC2CCCCC2)CC1	191431451	ILUMYVAURUAGSU-CQSZACIVSA-N	311.426	0.916	0	40	DCAB	
CN1C(=O)CO[C@@H](C(=O)NCCCO)[C@@H]1c1ccc(F)cc1	96181753	UXHQXJKXSPEFGS-UONOGXRCSA-N	310.325	0.223	0	40	DCAB	
O=C(N[C@H]1CN(C[C@H]2CCOC2)[C@@H]2CCCO[C@H]12)c1ccno1	96186900	UPZYMIGPFFCLMH-QVHKTLOISA-N	321.377	0.673	0	40	DCAB	
COCC(=O)N1C[C@H]2CN(Cc3cccc(F)c3)C(=O)[C@H]2C1	96245323	BYFXMGIWZRAVCS-JSGCOSHPSA-N	306.337	0.889	0	40	DCAB	
CC(=O)N1[C@H](Cn2cccn2)C[C@@H]2CN([C@@H]3CCOC3)CC[C@@H]21	96064454	FLMVNACLOOLBHQ-NCOADZHNSA-N	318.421	0.983	0	40	DCAB	
CC(C)CS(=O)(=O)NC[C@H](C(C)C)N1CCN(C)CC1	96428372	MQSMWCXAVMYATD-CQSZACIVSA-N	305.488	0.834	0	40	DCAB	
O=C(NCc1ncc[nH]1)[C@@H]1CN(c2ccc(F)cc2)CCN1	257266623	MDTGOIMSFGCYSB-ZDUSSCGKSA-N	303.341	0.643	0	40	DCAB	
O=C(N[C@@H]1CC[C@@H](Oc2ccccc2)[C@@H](O)[C@@H]1O)c1cnco1	257288238	PTLOSBIMCHDTHL-QHSBEEBCSA-N	318.329	0.736	0	40	DCAB	
CN(C[C@@H]1CCCC[C@@H]1O)C(=O)NC[C@H]1CN2CCN1CC2	253369617	FPZNLTJOYRMHSN-KKUMJFAQSA-N	310.442	0.179	0	40	DCAB	
O=C(O)[C@@H]1CN(C(=O)CCc2nc3cc(F)ccc3[nH]2)CCO1	257229979	GAERSCJONMINAL-LBPRGKRZSA-N	321.308	0.947	0	40	DCAB	
CN(C[C@]1(O)CCN(c2cnccn2)C1)C(=O)c1cscn1	257206018	BBNHIVPSUPOKNQ-CQSZACIVSA-N	319.390	0.647	0	40	DCAB	
CN(C)C(=O)[C@@]12CCO[C@@H]1CCN(C(=O)CC1(O)CCC1)C2	585108385	DFJDYBMDGUAAQI-MLGOLLRUSA-N	310.394	0.387	0	40	DCAB	
CN(C)C(=O)CN1CCC[C@]2(C1)CN(Cc1cncs1)C2=O	585099660	VDBWXSJNZNAZQQ-HNNXBMFYSA-N	322.434	0.656	0	40	DCAB	
O=C(CN1CC(F)(F)C[C@@]2(CCNC2=O)C1)N1CCCC1	585093416	VKSQKWBXPURBOL-ZDUSSCGKSA-N	301.337	0.456	0	40	DCAB	
CN(C(=O)N1CCC[C@@H](CC(=O)O)C1)[C@H]1CCS(=O)(=O)C1	54304145	YSVCKPZVOKSGFJ-QWRGUYRKSA-N	318.395	0.412	0	40	DCAB	
O=C1N(C2CCCCC2)C[C@@H]2[C@@H](c3cccnc3)NN[C@@]12O	5106208	FOIFNJFBTJSUIH-FMKPAKJESA-N	302.378	0.710	0	40	DCAB	
Fc1ccc(NC(=S)NC23CN4CCN(CN(C4)C2)C3)cc1	19321171	YIVXJHWGKDVWHY-UHFFFAOYSA-N	321.425	0.713	0	40	DCAB	
CN(C)c1ccc(N2CCN(c3ncncc3F)CC2)nn1	1889078121	ZLCCPLRCCWABKT-UHFFFAOYSA-N	303.345	0.798	0	40	DCAB	
Cn1cnc2c1CCN(C(=O)C1(F)CC1)[C@@H]2CN1CCOCC1	1614929225	MLOKMIODMSNKEO-CYBMUJFWSA-N	322.384	0.680	0	40	DCAB	
COCCNC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OC	7458511	SGPLPKVKTGCUEU-UHFFFAOYSA-N	321.308	0.756	0	40	DCAB	
CN1CCN(Cc2cnc3n2CCN(C(=O)C2CC2)C3)CC1	2055713832	POXGKUJJBVURRU-UHFFFAOYSA-N	303.410	0.383	0	40	DCAB	
Cn1nc(C(=O)NCc2nccnc2-c2ccncc2)ccc1=O	585150668	VMMIIQBBHREQKT-UHFFFAOYSA-N	322.328	0.562	0	40	DCAB	
C[C@@H](O)CN1CC2=C(C1=O)[C@H](c1cccc(F)c1)NC(=O)N2	8755408	OCLSWHCROQWDJA-OQPBUACISA-N	305.309	0.657	0	40	DCAB	
Cn1ccc(C(=O)NCc2ccc(Cn3cncn3)cc2)cc1=O	40059885	JCHGQECHBILPRZ-UHFFFAOYSA-N	323.356	0.955	0	40	DCAB	
O=Cc1c(N2CCC3(CC2)OCCO3)nc2ccccn2c1=O	532597	CDRNEASQBFJLAH-UHFFFAOYSA-N	315.329	0.850	0	40	DCAB	
CC(C)(C)n1ncc2c(=O)n(CC(=O)N3CCCC3)cnc21	4166198	OFGNRKWECZIFSY-UHFFFAOYSA-N	303.366	0.970	0	40	DCAB	
COC(=O)C1=NN[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12	4380657	QDCLWKHKBCWTDH-RKDXNWHRSA-N	307.693	0.330	0	40	DCAB	
Cc1ccccc1CSc1nnc(CCC(=O)O)c(=O)n1N	4854831	ZRRCNZZVAIFZBV-UHFFFAOYSA-N	320.374	0.970	0	40	DCAB	
CCOc1ccccc1NC(=O)COC(=O)[C@@H]1CCC(=O)N1	6509200	DSWWIZQGZQZRFV-NSHDSACASA-N	306.318	0.846	0	40	DCAB	
Cc1cc(NC(=O)CN2CCN(C(=O)c3ccoc3)CC2)no1	10808475	MPLZCPYJHQTGKB-UHFFFAOYSA-N	318.333	0.973	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)c2cnccn2)cc1	12921573	XSCFAVJJZBJEFB-UHFFFAOYSA-N	320.374	0.493	0	40	DCAB	
Cn1nnc2c(SCC(=O)NCc3ccco3)ncnc21	13531871	RBEPCUYELAQABO-UHFFFAOYSA-N	304.335	0.760	0	40	DCAB	
CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)N2CCCC2)cc1	16322288	SHFNPYAKRRVRMB-NSHDSACASA-N	312.391	0.984	0	40	DCAB	
CN1C(=O)[C@H]2CN(CCc3ccccc3)CN[C@@H]2N(C)C1=O	19324473	ZBNKICCIUZBYMP-UONOGXRCSA-N	302.378	0.558	0	40	DCAB	
CC(=O)OCCn1c(Br)nc2c(N)ncnc21	21993700	NZSBWJIBMAJTTQ-UHFFFAOYSA-N	300.116	0.734	0	40	DCAB	
C[C@@H]1CN(CCOc2ccc(S(N)(=O)=O)cc2)C[C@@H](C)O1	27270167	LXLIOUXEOPUVRB-VXGBXAGGSA-N	314.407	0.822	0	40	DCAB	
Cn1cc(Br)cc1C(=O)N1CCO[C@H](C(=O)O)C1	43700688	OVNWEECAXRJXIR-VIFPVBQESA-N	317.139	0.713	0	40	DCAB	
COc1cccc(N2CCN(C(=O)[C@@H]3CC(=O)N(C)C3)CC2)c1	46142453	IHEMAJIGJDSYBV-CYBMUJFWSA-N	317.389	0.822	0	40	DCAB	
O=C(Cn1cc(Br)ccc1=O)NC1CCOCC1	48287860	SRYDWVYNAGBWQT-UHFFFAOYSA-N	315.167	0.906	0	40	DCAB	
CCCN(CCO)CC(=O)N1CCC[C@@H](C(=O)OCC)C1	52915286	IUCNXBUWZCLHQL-CYBMUJFWSA-N	300.399	0.492	0	40	DCAB	
CCC(=O)N[C@@H]1CCCN(Cc2nc3c(cnn3C)c(=O)[nH]2)C1	65433605	FRQHGCPHHFJHRJ-SNVBAGLBSA-N	318.381	0.147	0	40	DCAB	
C[C@@H](C(=O)N1CCc2sccc2C1)N1CCN(CCO)CC1	69924070	QYGQTEWVJOANBU-ZDUSSCGKSA-N	323.462	0.631	0	40	DCAB	
CCOC(=O)CSc1nc(C)c(Br)c(=O)n1N	71405910	OCTQCMKQMJXSCF-UHFFFAOYSA-N	322.184	0.683	0	40	DCAB	
CCOCCCNC(=O)[C@H](C)NS(=O)(=O)c1ccccc1	80296046	FXQJLFIEGULJNK-LBPRGKRZSA-N	314.407	0.896	0	40	DCAB	
O=C(CN1CCC[C@H]1c1noc(C2CC2)n1)N1CCNC1=O	84136705	OQZTUHDBSHCLEJ-JTQLQIEISA-N	305.338	0.636	0	40	DCAB	
CC[C@H]1CN(C(=O)CCc2cnn(C)c2)C[C@H]1N1CCOCC1	84735834	ZKVVYIBXJFJQCP-JKSUJKDBSA-N	320.437	0.922	0	40	DCAB	
COc1ccc(CNC(=O)N2CCN(C[C@@H](C)O)CC2)cc1	85466912	LNKLGQAJDKQGEZ-CYBMUJFWSA-N	307.394	0.903	0	40	DCAB	
CCC1(O)CN(C(=O)Cn2cc(Br)ccc2=O)C1	89648429	HYFBNKVLFJFJDP-UHFFFAOYSA-N	315.167	0.594	0	40	DCAB	
Cc1nccn1-c1ccc(CNC(=O)[C@H]2CNC(=O)N2)cc1F	89735870	QXKARVDUCWHBKU-GFCCVEGCSA-N	317.324	0.617	0	40	DCAB	
O=C(NCc1cnc2n1CCN(C(=O)N1CCCC1)C2)C1CC1	96061941	JDQSFOLMXSNVRQ-UHFFFAOYSA-N	317.393	0.941	0	40	DCAB	
Cn1nc(CNC(=O)c2cccn(C)c2=O)c2c1CCOC2	96103970	IQXVCRLRKYQNRM-UHFFFAOYSA-N	302.334	0.122	0	40	DCAB	
CCn1ncc2c1[C@@H](COC)CN(S(=O)(=O)N(C)C)C2	96198339	XFDYLUZRPJGSON-LLVKDONJSA-N	302.400	0.255	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@]2(CCN(Cc3ccncc3)C2=O)C1	96224449	GAYHEXYFUYQVDN-OAHLLOKOSA-N	323.418	0.856	0	40	DCAB	
CN1CCC2(CC1)C(=O)N(c1cnn(C)c1)CCN2CC1CC1	96230340	SWEINOMIYWOASA-UHFFFAOYSA-N	317.437	0.943	0	40	DCAB	
CC(=O)N(C)Cc1ncn2c1CN(C(=O)[C@@H]1CCCO1)CCC2	96259278	DCWIFANKIVQEKQ-HNNXBMFYSA-N	320.393	0.773	0	40	DCAB	
CC(C)C[C@H](C(=O)NCC[S@](C)=O)N1CCCCC1=O	96461581	RTGIDBSQHQEXHG-MPBGBICISA-N	302.440	0.908	0	40	DCAB	
NC(=O)[C@H](Nc1ncnc2c1cnn2CCO)c1ccccc1	97200241	AYRDHVNHULGLNU-GFCCVEGCSA-N	312.333	0.457	0	40	DCAB	
CONC(=O)[C@H]1CCCN1C1=NS(=O)(=O)c2ccccc21	97212487	JJOAFGLSWPSTQG-SNVBAGLBSA-N	309.347	0.278	0	40	DCAB	
Cc1nc(/C=C/C(=O)N2CCC3(CC2)NC(=O)NC3=O)cs1	97600749	YXTXBRHOLOFRDN-NSCUHMNNSA-N	320.374	0.665	0	40	DCAB	
CC(=O)N1CCN([C@H]2CN(Cc3cc(C)no3)C[C@H]2C)CC1	107354840	JPUCDDWRABFHSB-WBMJQRKESA-N	306.410	0.967	0	40	DCAB	
COc1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@](CO)(O4)[C@@H]3C2=O)cc1	222236995	VWDAZLKDVVACHR-ZWUHOBOKSA-N	301.298	0.501	0	40	DCAB	
NC(=O)C1CCN(C(=O)c2ccc(O[C@H]3CCOC3)nc2)CC1	225707091	DKBYWNFZGFPGPP-ZDUSSCGKSA-N	319.361	0.587	0	40	DCAB	
Cn1cnc(C(=O)NC[C@@]2(O)CCCN(c3ccccn3)C2)c1	257217484	CZEBRVAQWSNGRB-INIZCTEOSA-N	315.377	0.576	0	40	DCAB	
COCC(=O)N(C)C[C@]1(O)CCCN(c2ccc(F)cn2)C1	257220691	DLSPLRJNTGUPJI-OAHLLOKOSA-N	311.357	0.657	0	40	DCAB	
CO[C@@H]1CC[C@@H](N(C)C(=O)CN2Cc3ccccc3C2=O)[C@H]1O	257224719	FDAHMVXKMYUEEH-IIAWOOMASA-N	318.373	0.639	0	40	DCAB	
CC(C)Cc1cc(C(=O)N2C[C@@H]3OCC(=O)N(C)[C@H]3C2)n(C)n1	257282758	OVELVSUELIEADC-KBPBESRZSA-N	320.393	0.300	0	40	DCAB	
COCC[C@@H]1COCCN1C(=O)c1cc(O)nc(C2CC2)n1	565195849	NXEYSIQPLGLEBP-LLVKDONJSA-N	307.350	0.937	0	40	DCAB	
COCCNC(=O)c1cn2c(n1)[C@@H](C)N(C(=O)C1CCC1)CC2	585096670	ZORWZFCFTWIEOO-LLVKDONJSA-N	320.393	0.963	0	40	DCAB	
CO[C@@H]1CCN(C2CCN(C(=O)c3ccc(=O)n(C)n3)CC2)C1	1565522183	UXHGGJDEZYTGJB-CYBMUJFWSA-N	320.393	0.106	0	40	DCAB	
CC(C)N(C)CC(=O)N1C[C@H]2O[C@H](C[C@H]2C(=O)NCC2CC2)C1	1565554069	QXFMWSYUCXZXNJ-RBSFLKMASA-N	323.437	0.469	0	40	DCAB	
CCc1cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)ncn1	1888863946	IQHHVPXCKMZEGV-UHFFFAOYSA-N	306.347	0.939	0	40	DCAB	
CN1C[C@]2(COCC1=O)CN(Cc1ccc(F)cc1)CCO2	2037980838	JVRCNRHTMOLDBH-MRXNPFEDSA-N	308.353	0.885	0	40	DCAB	
CCN(CC)C(=O)CN(C#N)c1nc(Cl)nc(N(C)C)n1	3066332	YSWQHLZGMSJWCD-UHFFFAOYSA-N	311.777	0.747	0	40	DCAB	
O=C(CCNS(=O)(=O)c1cccs1)Nc1nncs1	21213392	IWBFFKBMDWITHT-UHFFFAOYSA-N	318.405	0.907	0	40	DCAB	
COc1ccc(C(=O)N(C)OC)cc1S(=O)(=O)NC1CC1	32779837	VMPZTLUAUHIVOZ-UHFFFAOYSA-N	314.363	0.769	0	40	DCAB	
CCN(C(=O)c1ccc(OC)c(OC)c1)[C@@H]1CC(=O)NC1=O	103387800	GNHSTRHTDGYVPK-SNVBAGLBSA-N	306.318	0.581	0	40	DCAB	
Cc1csc(=O)n1CC(=O)OCC(=O)N[C@@H](C)C(C)C	22382358	JIAMFZRQMNGBMK-JTQLQIEISA-N	300.380	0.922	0	40	DCAB	
O=c1cc(CN2CCN(CCO)CC2)c2cc(O)ccc2o1	22933395	ZROXUPQLPJRIJL-UHFFFAOYSA-N	304.346	0.609	0	40	DCAB	
CCS(=O)(=O)N1CCC(C(=O)NC(C)(C)C(=O)OC)CC1	23152217	FPOBXVKCWVKIPK-UHFFFAOYSA-N	320.411	0.116	0	40	DCAB	
COc1cccc(CN2CC[C@@H]3OCCN(C(C)=O)[C@H]3C2)n1	108534866	FJCOUBURTVMPCI-GJZGRUSLSA-N	305.378	0.912	0	40	DCAB	
CN(C)S(=O)(=O)N1CC[C@@]2(C1)C(=O)NC[C@@H]2c1ccccc1	107195699	DRXHCYZZKSNVJU-HIFRSBDPSA-N	323.418	0.399	0	40	DCAB	
O[C@H](CNC[C@H]1CCCN1c1cccnn1)Cn1cccn1	106908689	JUNUMULWZGFFBE-ZIAGYGMSSA-N	302.382	0.293	0	40	DCAB	
CCOC(=O)CNC(=O)Cn1cnc2ccc(Cl)cc2c1=O	57522364	KFWIDDYHIQRTKH-UHFFFAOYSA-N	323.736	0.729	0	40	DCAB	
O=C(NC[C@H]1CCS(=O)(=O)C1)N[C@@H]1c2ccccc2C[C@@H]1O	48286351	QZFRALRSLUQXMT-DDTOSNHZSA-N	324.402	0.379	0	40	DCAB	
COC(=O)c1c(C)[nH]c(C(=O)NCCN2CCOCC2)c1C	22357003	XGPIUJHSFOYFQX-UHFFFAOYSA-N	309.366	0.480	0	40	DCAB	
COc1cc(NC(=O)NCC(=O)N(C)C)ccc1NC(C)=O	48385671	NFKYVCROWYTTRI-UHFFFAOYSA-N	308.338	0.863	0	40	DCAB	
O=c1c(=O)n2c(nn1Cc1cccs1)[C@]1(CCNC1)CC2	306140155	ULZPKJPYZMDRTN-CQSZACIVSA-N	304.375	0.150	0	40	DCAB	
O=S(=O)(N1CCOCC1)N1CCC[C@H]1CN1CCCCC1	65624625	BORDQJOQJUMGME-AWEZNQCLSA-N	317.455	0.514	0	40	DCAB	
COC(=O)C1=NN[C@H]2C(=O)N(c3ccc(C)cc3C)C(=O)[C@H]12	18115653	CGPGAUDCVLLLEW-WDEREUQCSA-N	301.302	0.294	0	40	DCAB	
Cc1cc(N2CCO[C@@H](Cn3nc(C)nc3C)C2)nc(N)n1	75128640	HJILADBQMUYCBZ-GFCCVEGCSA-N	303.370	0.481	0	40	DCAB	
CC(C)c1nnc2n1CCN(CCN1C(=O)NC(C)(C)C1=O)C2	75131655	JBQCTOMCZKCBTK-UHFFFAOYSA-N	320.397	0.548	0	40	DCAB	
O=C(N[C@H]1CCN(c2ccc(Cl)cc2)C1=O)c1c[nH]nn1	76018831	ZMRUMMHYLHCHRG-JTQLQIEISA-N	305.725	0.993	0	40	DCAB	
Cc1nc(CNC(=O)c2cc(Cl)ccc2-n2cnnn2)no1	72290180	RJVPMQMVHUYHBJ-UHFFFAOYSA-N	319.712	0.937	0	40	DCAB	
Cc1nc2ccccc2c(N2CCN3C(=O)C(=O)NC[C@H]3C2)c1C	97085991	NIFKQTLWBAGLHS-ZDUSSCGKSA-N	324.384	0.999	0	40	DCAB	
CC(C)C[C@H](CNC(=O)[C@@H]1CCCN1S(C)(=O)=O)C(=O)O	94702593	GNRGRXQQNXJENC-MNOVXSKESA-N	320.411	0.274	0	40	DCAB	
O=S(=O)(NCCc1nnc(-c2ccccc2)o1)c1c[nH]cn1	84569180	PXCOBCLFJCJGQN-UHFFFAOYSA-N	319.346	0.981	0	40	DCAB	
CCOC(=O)N1CCN(Cc2ncc(C(=O)O)c(C)n2)CC1	217345787	UQVNTEDUZOXBBJ-UHFFFAOYSA-N	308.338	0.757	0	40	DCAB	
CN1CCC[C@H]1C(=O)N1CCN(C[C@H](O)CC(F)(F)F)CC1	189567078	HAMFXDSPAHDYNK-NEPJUHHUSA-N	323.359	0.538	0	40	DCAB	
COCc1nc(CNC(=O)[C@@H]2CCc3nnnn3CC2)cs1	565088726	JXJXDWFRXRFEHI-SECBINFHSA-N	322.394	0.545	0	40	DCAB	
CN(C(=O)CN(C=O)Cc1ccccc1)[C@H]1CCS(=O)(=O)C1	217398378	RFSZYZGLHOFWNS-AWEZNQCLSA-N	324.402	0.291	0	40	DCAB	
CCNS(=O)(=O)c1cc(C(=O)O)ccc1NCCCO	217409599	XCEQPXCRNHWABO-UHFFFAOYSA-N	302.352	0.477	0	40	DCAB	
CC(C)c1noc([C@@H]2CCCN(C(=O)Cn3cnnn3)C2)n1	40714773	HDGVBBSBBHPWSV-SNVBAGLBSA-N	305.342	0.586	0	40	DCAB	
CC(C)c1noc([C@H](C)N2CCN(S(C)(=O)=O)CC2)n1	40496528	ZEVSWZIPEHKVDQ-JTQLQIEISA-N	302.400	0.831	0	40	DCAB	
COCCC(=O)N1C[C@H](OCc2ccccn2)[C@H]2COC[C@H]21	96185114	KSLHPVGVOXGYNT-ZNMIVQPWSA-N	306.362	0.861	0	40	DCAB	
Cn1cc(N2C[C@@]3(CCN(c4ncc(F)cn4)C3)CC2=O)cn1	96077568	QFHGJNFQQMYZKB-HNNXBMFYSA-N	316.340	0.983	0	40	DCAB	
C[C@@H]1CN(C(=O)[C@H]2CC(=O)N(Cc3ccccn3)C2)CCO1	40512841	CFUBCUXJMPSMJJ-OLZOCXBDSA-N	303.362	0.677	0	40	DCAB	
CN(C)[C@H]1CC2(CCN(C(=O)c3cnco3)CC2)OC[C@]1(C)O	257304117	SKDSRTGMMGUAMY-ZFWWWQNUSA-N	323.393	0.751	0	40	DCAB	
Cc1nn(C)cc1C(=O)NC[C@@]1(O)CCN(c2ccccn2)C1	257305573	SQPHMLMJTUWDAS-INIZCTEOSA-N	315.377	0.495	0	40	DCAB	
CC(=O)N1CCN(CCc2ccccc2)C[C@@H]1C(=O)N(C)C	257242800	IEEODPOYZHQXMG-MRXNPFEDSA-N	303.406	0.850	0	40	DCAB	
Cc1nc(CN(C)C(=O)c2cccnc2N2CCOCC2)no1	679725870	UWLFKWVKIRSNPZ-UHFFFAOYSA-N	317.349	0.882	0	40	DCAB	
CS(=O)(=O)CCCNC(=O)/C=C/c1ccc2c(c1)OCO2	69368602	RFZXDKWZGRIMCM-GQCTYLIASA-N	311.359	0.979	0	40	DCAB	
O=C1CN(C(=O)CSc2nncc(O)n2)c2ccccc2N1	16524936	YREJECMUBDKABC-UHFFFAOYSA-N	317.330	0.655	0	40	DCAB	
C[C@@]1(O)CN(Cc2cscn2)CC[C@H]1n1ccc(O)nc1=O	643913530	APNZPGSKHMGRKP-BXUZGUMPSA-N	322.390	0.603	0	40	DCAB	
O=C(O)c1cccc(OCCCN2CCN(CCO)CC2)c1	19798076	VVINXTWJVARJSM-UHFFFAOYSA-N	308.378	0.764	0	40	DCAB	
CC(=O)N1C[C@@H]2C[C@H](C)N(c3ccc4nnc(C)n4n3)[C@@H]2C1	1888842833	KNOIVOHEVZKIGB-TVYUQYBPSA-N	300.366	0.878	0	40	DCAB	
CCCCN(CC(N)=O)S(=O)(=O)c1ccc(C(=O)O)cc1	37837240	XHZWYLGPDIDHNZ-UHFFFAOYSA-N	314.363	0.661	0	40	DCAB	
Cc1ccc(O[C@@H]2CCN(C(=O)c3ccc(=O)[nH]n3)C2)nc1	238876779	OGDXOEPAKBFWMP-LLVKDONJSA-N	300.318	0.767	0	40	DCAB	
CN1CCCC[C@@]2(CN(C(=O)c3cscn3)CCO2)C1=O	2037984957	SWSVFFHFQGRAOY-CQSZACIVSA-N	309.391	0.997	0	40	DCAB	
O=C(CN1CCC[C@H](NC(=O)C2CC2)C1)NC[C@H]1CCCO1	1417901022	AUWPNLSTRBHSGZ-UONOGXRCSA-N	309.410	0.272	0	40	DCAB	
O=C(c1csnn1)N1C[C@@H]2OCCN(C[C@@H]3CCCO3)[C@H]2C1	1565551801	KLKNEPNXKOHFLY-DRZSPHRISA-N	324.406	0.242	0	40	DCAB	
O=C(C[C@@H](NCCOCCO)C(=O)O)Nc1ccc(F)cc1	4939572	CQFUABGHLJLOQJ-GFCCVEGCSA-N	314.313	0.206	0	40	DCAB	
Cc1ccc(NC(=O)C[C@@H]2SC(NC(=N)N)=NC2=O)cc1	20028235	FAJFDZZRNYESEX-VIFPVBQESA-N	305.363	0.805	0	40	DCAB	
NC(=O)CN1CCN(S(=O)(=O)c2ccccc2Cl)CC1	36389682	QEEDFTOISHWENT-UHFFFAOYSA-N	317.798	0.132	0	40	DCAB	
O=C1NCCN(C(=O)CN2CCOC2=O)[C@H]1c1cccc(F)c1	20271803	PLRNJHDNXKFSEE-ZDUSSCGKSA-N	321.308	0.277	0	40	DCAB	
CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]2[C@H]1N2C(N)=O	104169301	ODTKOMKBBFSQHL-XNMDJFPGSA-N	306.318	0.603	0	40	DCAB	
CNS(=O)(=O)c1cc(NC(=O)CCNC(C)=O)ccc1C	9155801	UASKHAIJEBUGSY-UHFFFAOYSA-N	313.379	0.368	0	40	DCAB	
COc1ccc(C(=O)N2CCN(CC(=O)NC3CC3)CC2)cc1	32748110	QAARBDRTGFZJQY-UHFFFAOYSA-N	317.389	0.732	0	40	DCAB	
CCOC(=O)C(NC(=O)c1ccc(OC)nc1)C(=O)OCC	25987261	QBWXAQXMOXENDM-UHFFFAOYSA-N	310.306	0.315	0	40	DCAB	
CCCCS(=O)(=O)CCN1C(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O	104157221	VOYRTJCIEXLCII-FIQHERPVSA-N	315.391	0.364	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)CC[C@H]1CCCO1	42043188	VKVKQKAVXLXCQK-QWHCGFSZSA-N	318.439	0.876	0	40	DCAB	
COC(=O)c1occc1Cn1nnn(-c2cccs2)c1=O	29975094	NNZRNFWQQVKRTP-UHFFFAOYSA-N	306.303	0.918	0	40	DCAB	
Cc1cc(C)n(CCC(=O)OCc2nc(N)nc(N(C)C)n2)n1	23206528	AHKTWJUZUVGEGJ-UHFFFAOYSA-N	319.369	0.467	0	40	DCAB	
C[C@@H](C(=O)N(C)Cc1ccccc1)N1CCN(CCO)CC1	43305543	RPIHECDHKZEAMG-HNNXBMFYSA-N	305.422	0.643	0	40	DCAB	
Cn1cc(C(=O)N2CCN(CC(=O)N3CCCCC3)CC2)cn1	25384239	SCCIZZKVUYVQCV-UHFFFAOYSA-N	319.409	0.190	0	40	DCAB	
COc1ccccc1[C@@H](C)NC(=O)CC[C@@H]1NC(=O)NC1=O	10031303	DCWSSLXYXCCZCW-KOLCDFICSA-N	305.334	0.861	0	40	DCAB	
O=C1C[C@@H](c2ccccc2)n2nc(N3C(=O)CCC3=O)nc2N1	13127774	PUFPBOBOSCOBPR-JTQLQIEISA-N	311.301	0.863	0	40	DCAB	
Cn1nc(C(=O)N[C@H](CC(=O)O)c2ccccc2)ccc1=O	13224531	VZHFFRRWRZRFNU-GFCCVEGCSA-N	301.302	0.726	0	40	DCAB	
COCCN1CCCN(C(=O)N[C@@H](C)Cn2ccnc2)CC1	65437105	HYESJBYOIXTDBL-AWEZNQCLSA-N	309.414	0.635	0	40	DCAB	
Cc1nn(C)c(N2CCOCC2)c1CNCCn1ccnc1C	65531279	UACGHOPUBFLHCG-UHFFFAOYSA-N	318.425	0.860	0	40	DCAB	
Cc1noc(C2CCN([C@@H](C)C(=O)N3CCOCC3)CC2)n1	65541580	HHSLRBLDISOZMH-NSHDSACASA-N	308.382	0.805	0	40	DCAB	
C[C@H]1CN(C(=O)CNC(=O)c2ccc3c(c2)OCO3)C[C@@H](C)O1	14139937	XYRCBOSBJFDGBT-PHIMTYICSA-N	320.345	0.781	0	40	DCAB	
CCN(CC)CCNC(=O)C1CCN(S(=O)(=O)CC)CC1	4688032	JJDBIISRDFGYDU-UHFFFAOYSA-N	319.471	0.506	0	40	DCAB	
CNC(=O)C1(C(=O)N2CCN(C[C@@H](O)C(C)(C)C)CC2)CC1	69771607	RLVOXBDHMGWVET-GFCCVEGCSA-N	311.426	0.064	0	40	DCAB	
CC(C)c1noc(CN2CCN(C(=O)c3cc[nH]n3)CC2)n1	71839640	XICIWQXYZXGSDO-UHFFFAOYSA-N	304.354	0.874	0	40	DCAB	
CC(=O)COC(=O)[C@H]1C[C@@H](O)CN1C(=O)COc1ccccc1	75145633	WUDOCHJACHQKPS-TZMCWYRMSA-N	321.329	0.159	0	40	DCAB	
Cn1ncc(C(=O)N2CCC3(C2)OCCO3)c1Br	96012388	KRIVRUGEPYJHMU-UHFFFAOYSA-N	316.155	0.772	0	40	DCAB	
CN(C)CC(=O)N1CCN(C[C@@H](O)c2ccccc2F)CC1	72270840	VWBZRHNCPGRJNQ-OAHLLOKOSA-N	309.385	0.565	0	40	DCAB	
O=C(NCCc1n[nH]c(=O)[nH]1)c1ccccc1OC(F)(F)F	95985922	DNEAMBCIUJCXQM-UHFFFAOYSA-N	316.239	0.969	0	40	DCAB	
COCC(=O)N1CCN(C)C[C@H](Cc2cc(N(C)C)ncn2)C1	72378179	TUAUJTVGQXDLNA-ZDUSSCGKSA-N	321.425	0.122	0	40	DCAB	
CNC(=O)[C@@]12CCOC[C@H]1CN(C(=O)c1n[nH]c(C)c1C)C2	1551410338	OMWVLXCWNBKIFJ-IAQYHMDHSA-N	306.366	0.251	0	40	DCAB	
CC(=O)N1CCO[C@H](c2cncc(CCC(=O)N(C)C)n2)C1	72378976	IWFMZQQXXYYWNT-AWEZNQCLSA-N	306.366	0.417	0	40	DCAB	
Cc1ccc2c(c1)NC(=O)[C@](C)(C(=O)N1CCN(C)CC1)O2	40778887	XYRGQENNRSCEBM-MRXNPFEDSA-N	303.362	0.859	0	40	DCAB	
O=C(/C=C/c1ccc2c(c1)CCO2)N[C@H]1CCS(=O)(=O)C1	44893224	FVJXCPXLWMJJQM-OHVSUOQFSA-N	307.371	0.938	0	40	DCAB	
CO[C@H]1C[C@@H](CN2CCCC2)N(C(=O)CCn2ccnn2)C1	570589056	FGCBSQQVPBQFOR-KBPBESRZSA-N	307.398	0.380	0	40	DCAB	
Cc1ccc(CN2C[C@H]3[C@H](NS(C)(=O)=O)COC[C@H]3C2)o1	96186832	QMVFPGVEOVVQDD-MRVWCRGKSA-N	314.407	0.584	0	40	DCAB	
CC(=O)N[C@@H]1CN(Cc2cnn3c(C)cc(C)nc23)C[C@H]1O	257332329	XWUFLZROIXVKSD-ZIAGYGMSSA-N	303.366	0.027	0	40	DCAB	
Cc1nccc([C@H]2CN(C(=O)CCn3ccnc3)CCO2)n1	257214920	CNYXLCCUJOLQLG-CQSZACIVSA-N	301.350	0.972	0	40	DCAB	
Cc1cc(C[C@@H]2COCCN(C(=O)c3cnccn3)C2)ncn1	257283943	PAOJLRYJTKCQJX-ZDUSSCGKSA-N	313.361	0.906	0	40	DCAB	
CN[C@H]1CC2(CCN(C(=O)c3cc(C)on3)CC2)OC[C@]1(C)O	257215061	COMTZAYZJNETFZ-ZFWWWQNUSA-N	323.393	0.717	0	40	DCAB	
O=c1/c(=C/NNc2nc3ccccc3s2)sc2ncnn12	256055455	HREKGYXYDGIJEG-UITAMQMPSA-N	316.371	0.834	0	40	DCAB	
CC(=O)N1[C@H]2CCN(C(=O)c3cc[nH]n3)C[C@@H]2C[C@]1(C)CO	257303495	SHMUPKNGRFEXBJ-CORIIIEPSA-N	306.366	0.244	0	40	DCAB	
O=C(CN1C(=O)CCC1=O)N1CCC(Oc2ccccn2)CC1	96024692	PDNJORKFEZFWST-UHFFFAOYSA-N	317.345	0.600	0	40	DCAB	
CNC(=O)[C@@H]1COC2(CN(Cc3ccco3)C2)CN1CC1CC1	585109226	DDOMQNSPWLNVFU-HNNXBMFYSA-N	319.405	0.691	0	40	DCAB	
CCc1nccn1CC(=O)N1CCC[C@@]1(COC)CC(N)=O	585277064	JRBBFWCNLFYFKA-HNNXBMFYSA-N	308.382	0.329	0	40	DCAB	
CCNC(=O)NC(=O)CN(CC(=O)OC)Cc1ccccc1C	52864947	FDAYMILKAPVKDY-UHFFFAOYSA-N	321.377	0.816	0	40	DCAB	
Cc1nccn1-c1ccc(N2CCN(S(C)(=O)=O)CC2)nn1	75163248	OPQKTWFCWDZVOJ-UHFFFAOYSA-N	322.394	0.052	0	40	DCAB	
Cc1cnc(CN(C)[C@@H]2CCN(CCS(C)(=O)=O)C2)o1	84258868	UAHBQYDZUSIJFW-GFCCVEGCSA-N	301.412	0.534	0	40	DCAB	
O=S(=O)(N1CCOCC1)N1CCC[C@@H](c2cn[nH]c2)C1	89764505	FEQROKBVVQCOID-LLVKDONJSA-N	300.384	0.166	0	40	DCAB	
C[C@@H]1C[C@]2(C[C@H](COc3ccccc3C(N)=O)OC2=O)C(=O)O1	5495955	XOODZJGWWGFKIA-LYGAQUJYSA-N	319.313	0.802	0	40	DCAB	
CCc1ccc(S(=O)(=O)NCCn2ncccc2=O)s1	11856329	LYWSYJGBTGXKMN-UHFFFAOYSA-N	313.404	0.846	0	40	DCAB	
O=C(COC(=O)c1cccc(-n2cnnn2)c1)NC1CCCC1	12096486	GMYSCSMTIUPLPZ-UHFFFAOYSA-N	315.333	0.878	0	40	DCAB	
CCOC(=O)C(=O)NN1C(=O)C=C(c2ccccc2)O[C@@H]1C	5457355	YRVOPDMJNYMHBB-SNVBAGLBSA-N	304.302	0.827	0	40	DCAB	
Cc1ccc(O[C@@H]2CCCN(C(=O)N3CCN(C)CC3)C2)nn1	225466016	AVJWJIVRNDRQPF-CQSZACIVSA-N	319.409	0.996	0	40	DCAB	
O=C(N[C@@H]1C[C@H](O)[C@H](CO)C1)[C@@H]1CC(=O)N(c2ccccc2)C1	247958125	OOKPCJYMMATMRP-OSFYFWSMSA-N	318.373	0.288	0	40	DCAB	
O=C([C@H]1CN(Cc2ccncc2)CCO1)N1CCSCC1	1888883405	AXKZYYXZNOPFKP-CQSZACIVSA-N	307.419	0.858	0	40	DCAB	
CCOC(=O)C1=CN(Cc2nc(C)no2)S(=O)(=O)N=C1C	1889104469	IQTBHZKKQFDYLP-UHFFFAOYSA-N	314.323	0.346	0	40	DCAB	
C[C@@H](C(=O)NC(N)=O)N(C)Cc1ccc(C(=O)NC2CC2)cc1	32804167	FDVZZDSNZCGECW-JTQLQIEISA-N	318.377	0.594	0	40	DCAB	
CC(=O)N1CCC(N2CCO[C@@]3(CCCCN(C)C3=O)C2)CC1	2037985805	WRXAKYLDQVNEQE-KRWDZBQOSA-N	323.437	0.711	0	40	DCAB	
COCCNC(=O)CSc1nnc(-c2ccncc2)n1C	3587996	LYLBDNHGWUTRBM-UHFFFAOYSA-N	307.379	0.732	0	40	DCAB	
CCOC(=O)C1=NN[C@@H]2C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@H]12	100916243	HPDVHPKKACYSDP-RYUDHWBXSA-N	315.329	0.684	0	40	DCAB	
Cc1nc(C)c(C(=O)N[C@H](CCCNC(N)=O)C(=O)O)s1	32095884	YAMKNFSZLXCIML-MRVPVSSYSA-N	314.367	0.391	0	40	DCAB	
COC[C@@H](C)NS(=O)(=O)c1ccc(NC(C)=O)c(OC)c1	7376978	SBXWWLQTHGVEFZ-SECBINFHSA-N	316.379	0.967	0	40	DCAB	
O=C(CN1CCN(Cc2nnsc2Cl)CC1)NC1CC1	22787982	YCHFVWMPKWFEKF-UHFFFAOYSA-N	315.830	0.588	0	40	DCAB	
O=S1(=O)CC[C@@H](S(=O)(=O)NC[C@H]2C[C@H]3CC[C@H]2C3)C1	100768715	QHNPELMWPSIRPC-NNYUYHANSA-N	307.437	0.529	0	40	DCAB	
Cn1nc(C(=O)N2CCN(Cc3ccccc3)CC2)ccc1=O	24002025	AXXVAYPXIVGTDC-UHFFFAOYSA-N	312.373	0.738	0	40	DCAB	
NC(=O)[C@@H]1CCN(C(=O)[C@H]2CCCN(c3ncccn3)C2)C1	106570499	GIVLSITXVLGBBE-NEPJUHHUSA-N	303.366	0.027	0	40	DCAB	
Cc1nc(C)n(C[C@H]2CCCN(C[C@@H](O)Cn3cccn3)C2)n1	106786929	YEYPURWZKGMPBR-JKSUJKDBSA-N	318.425	0.865	0	40	DCAB	
COc1cccc(N2C[C@H](C(=O)N3CCNC(=O)C3)CC2=O)c1	44337946	HDMLCZSYATWIHO-LLVKDONJSA-N	317.345	0.007	0	40	DCAB	
O=C(Nc1nc[nH]n1)c1ccccc1CN1C(=O)CNC1=O	23141166	BYCUMTNYGPEKFG-UHFFFAOYSA-N	300.278	0.109	0	40	DCAB	
CC1CCN(CCNC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)CC1	44969447	DFDXPDBYGQTEAH-CYBMUJFWSA-N	317.455	0.547	0	40	DCAB	
CC(C)(C)NS(=O)(=O)c1ccc(C(=O)NCC(=O)O)cc1	3355866	PCVPBERFBDRYNR-UHFFFAOYSA-N	314.363	0.578	0	40	DCAB	
O=C(NC[C@@H](O)c1ccccc1F)N[C@@H]1CCS(=O)(=O)C1	48303143	QEXLETAVQKQXKC-BXKDBHETSA-N	316.354	0.345	0	40	DCAB	
CCOc1ncccc1C(=O)NC1CCN(CC(=O)NC)CC1	65407581	QLOJVSVBFWWDDV-UHFFFAOYSA-N	320.393	0.421	0	40	DCAB	
Cc1ccc(S(=O)(=O)Nc2cnn(CC(N)=O)c2)c(F)c1	69742236	CZKIZRQHFLKULJ-UHFFFAOYSA-N	312.326	0.617	0	40	DCAB	
COc1cccc(CN(C)C(=O)CNC[C@H]2CN(C)CCO2)c1	69738534	HRELNVMJMFLMPB-INIZCTEOSA-N	321.421	0.574	0	40	DCAB	
COc1cc(CC(=O)NCC(=O)NC(C)C)cc(OC)c1OC	17808330	XDBITNYRZCFVGF-UHFFFAOYSA-N	324.377	0.896	0	40	DCAB	
COC(=O)CNC(=O)CNC(=O)NCc1ccc(Cl)cc1	66591152	LDZWDUBMRMKZDU-UHFFFAOYSA-N	313.741	0.428	0	40	DCAB	
Nc1nccnc1C(=O)NCc1nc(-c2cccs2)n[nH]1	66650789	QYKKKRQHRJZMBY-UHFFFAOYSA-N	301.335	0.835	0	40	DCAB	
Cc1cc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NC(C)C)[C@H]4C2=O)no1	9184086	RCKHCDWBFREXRZ-YGSHXTJESA-N	317.345	0.794	0	40	DCAB	
COc1ccccc1CNC(=O)CNC[C@H]1CN(C)CCO1	75133364	SCKPVOJEFIEGLG-AWEZNQCLSA-N	307.394	0.232	0	40	DCAB	
CCOCC(=O)N1CC2(C1)[C@H](COCC)CCS2(=O)=O	306127672	GENPLXXOKMISOZ-NSHDSACASA-N	305.396	0.075	0	40	DCAB	
O=C(NCc1cnc2n1CCCC2)N1CCO[C@]2(CCOC2)C1	551306455	DDSQZRNTXVAJQQ-MRXNPFEDSA-N	320.393	0.920	0	40	DCAB	
COC(=O)[C@@H](C)N(C(=O)CC(C)C)[C@@H]1CCS(=O)(=O)C1	32641378	MPERIGVYAMBWLN-GHMZBOCLSA-N	305.396	0.610	0	40	DCAB	
CNC(=O)c1cccc([C@H]2CN(C(C)=O)CCN2C(C)=O)c1	72366551	CORSCMUEZJIDIF-OAHLLOKOSA-N	303.362	0.798	0	40	DCAB	
Cc1ccc(S(=O)(=O)NC[C@@H]2CC[C@H](C(N)=O)O2)cc1F	131484908	CTHDBFLQUPSCSY-JOYOIKCWSA-N	316.354	0.445	0	40	DCAB	
CN(C)C(=O)N1CCC2(CCOC[C@@H]2NS(C)(=O)=O)CC1	96217138	ARQZRNJMEDJEMQ-NSHDSACASA-N	319.427	0.088	0	40	DCAB	
O=C(c1ccno1)N1CCCn2nnc(Cn3cccn3)c2C1	96259552	PDORLSAOWHYQBS-UHFFFAOYSA-N	313.321	0.557	0	40	DCAB	
CCOC[C@@H]1CC2(CCN(S(=O)(=O)N(C)C)CC2)CO1	96105908	NQTRDSHROZOHNN-LBPRGKRZSA-N	306.428	0.700	0	40	DCAB	
O=C([C@@H]1CN(c2ncccn2)Cc2ccnn21)N1CCCO1	247884006	WIDQTLOUBUKWHB-LBPRGKRZSA-N	300.322	0.398	0	40	DCAB	
Cc1c(F)cccc1S(=O)(=O)N1CCOC[C@@H]1C(=O)O	275085522	JKKVNOKOSBGULO-SNVBAGLBSA-N	303.311	0.608	0	40	DCAB	
COc1cccc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c1OC	5018806	RDBUGNMZNGXYMB-RMKNXTFCSA-N	306.274	0.681	0	40	DCAB	
CN(C(=O)Cc1ccc2c(c1)CCCC2)[C@@H]1COC[C@@H](O)[C@H]1O	643551098	JGWATTUIALGQFO-NUJGCVRESA-N	319.401	0.687	0	40	DCAB	
CN1CCN(S(=O)(=O)c2cc(C(=O)O)ccc2Cl)CC1	21812998	YXVWSOFXCYTJJC-UHFFFAOYSA-N	318.782	0.974	0	40	DCAB	
Cc1cc(OC[C@H](O)CN(CCO)CCO)ccc1Cl	2451895	HVTOTVKARVYUNM-GFCCVEGCSA-N	303.786	0.675	0	40	DCAB	
O=C(C1=NN[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12)c1cccnc1	3618328	QWEQABDTQGHIMQ-GXTWGEPZSA-N	320.308	0.782	0	40	DCAB	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4096264	GZSDZJZIZBGBON-NZZARTGWSA-N	318.410	0.264	0	40	DCAB	endogenous,in-man
NC(=O)C1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1	4137144	KQHQPHZGUYLONR-UHFFFAOYSA-N	312.347	0.271	0	40	DCAB	
CN(C)C(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O	8623920	GMFLAJYXMPPJTH-INIZCTEOSA-N	301.346	0.858	0	40	DCAB	
COCCNC(=O)[C@@H](C)S(=O)(=O)c1ccc(F)cc1F	32937279	CZZBOIGJGZJLHU-MRVPVSSYSA-N	307.318	0.890	0	40	DCAB	
COC(=O)C[C@@H]1C(=O)NCCN1Cc1cc(C)c(C(=O)OC)o1	46503173	IZXMEHCJOYEOHQ-LLVKDONJSA-N	324.333	0.238	0	40	DCAB	
C[C@@H](C(=O)N1CCN(C)C[C@H]1C)N1C(=O)NC2(CCCC2)C1=O	107581745	LPLKMPANGXDRTJ-NEPJUHHUSA-N	322.409	0.402	0	40	DCAB	
Cc1cc(NC(=O)[C@@H](C)N2CCN(c3cnccn3)CC2)no1	27634052	JPIWLPDENIVDRO-GFCCVEGCSA-N	316.365	0.922	0	40	DCAB	
C[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)NC1CCCC1	58226119	HNUKOGUGANMJMJ-LBPRGKRZSA-N	317.389	0.980	0	40	DCAB	
CN(CCc1cccs1)CC(=O)N[C@@H]1CCS(=O)(=O)C1	58304824	UZVXWZYYDSVRGI-LLVKDONJSA-N	316.448	0.526	0	40	DCAB	
O=C(CN1CCCCCC1=O)N1CCN(C(=O)C2CC2)CC1	8327652	YQMGNJZINMXVEO-UHFFFAOYSA-N	307.394	0.470	0	40	DCAB	
CC(C)c1nc2c(n1C)CCN(CCCNS(C)(=O)=O)C2	69493334	WIDMUWHQDGWEGD-UHFFFAOYSA-N	314.455	0.841	0	40	DCAB	
Cc1nnc(SCC(=O)Nc2ccc(C(N)=O)cc2)n1N	3486517	XTQKESFAEBJMOM-UHFFFAOYSA-N	306.351	0.130	0	40	DCAB	
CC[C@H](NS(C)(=O)=O)c1ccccc1OCC(=O)NC	48672433	OIMOBZXWKZWQSL-NSHDSACASA-N	300.380	0.812	0	40	DCAB	
Cc1csc(N2CCN(CCCNS(C)(=O)=O)CC2)n1	64141335	GQWJEQDUNHDALD-UHFFFAOYSA-N	318.468	0.513	0	40	DCAB	
C[C@@H](NC(=O)c1nccnc1N)C(=O)N1CCc2ccccc21	69617155	VYQUJHWEXYJWBX-SNVBAGLBSA-N	311.345	0.766	0	40	DCAB	
CCOC[C@@H](O)CN1CCN(C(=O)Cc2cccc(F)c2)CC1	69739780	HDJNIAHUZQBZTA-INIZCTEOSA-N	324.396	0.910	0	40	DCAB	
O=C(O)[C@H](Cc1cnc[nH]1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O	13787873	MMZUYMRACDCOMP-JEPNRXRBSA-N	301.302	0.213	0	40	DCAB	
Cc1c(CC(=O)O)c(=O)oc2cc(OCc3nnn[nH]3)ccc12	6130734	UMSKCORREAPKBZ-UHFFFAOYSA-N	316.273	0.821	0	40	DCAB	
COC(=O)C1=NN[C@@]2(C)C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12	4371183	JAEWCSWZEVATSH-LKFCYVNXSA-N	305.265	0.206	0	40	DCAB	
Cn1cc(C[C@H]2CC(=O)N(CC(=O)c3cccn3C)C2=O)cn1	173471651	HNXALFWJPYJOAV-LBPRGKRZSA-N	314.345	0.559	0	40	DCAB	
Cc1nn(C)c2ncc(NC(=O)N[C@@H]3CCS(=O)(=O)C3)cc12	65456843	IBHQRRAMOIFCEP-SECBINFHSA-N	323.378	0.585	0	40	DCAB	
Cn1c(=O)n(CCCO)c(=O)c2c3c(sc21)COC(C)(C)C3	6661415	NXOJBCBOGTYBKT-UHFFFAOYSA-N	324.402	0.995	0	40	DCAB	
O=S1(=O)C[C@@H]2NC(=S)N(Cc3ccc(F)cc3)[C@H]2C1	9485498	OQNXOTBWPVUGAS-QWRGUYRKSA-N	300.380	0.681	0	40	DCAB	
COc1cccc(NC(=O)C(=O)NCCN2CCOCC2)c1	19831232	KWSKFBVKTBWUBJ-UHFFFAOYSA-N	307.350	0.082	0	40	DCAB	
C[C@@H](Oc1cccc(F)c1)C(=O)N1CCCN(CC(N)=O)CC1	71829325	KOPKWRPTBKFMKX-GFCCVEGCSA-N	323.368	0.613	0	40	DCAB	
CCN(CC)S(=O)(=O)CCNC(=O)N1C[C@H](C)O[C@@H](C)C1	71883620	UUDXKIXUVMYNDX-RYUDHWBXSA-N	321.443	0.477	0	40	DCAB	
Cc1c(C(=O)N2CCN(C)C[C@@H]2C)cnn1-c1ccc(=O)[nH]n1	89544863	YWGODLODEQKVLV-JTQLQIEISA-N	316.365	0.040	0	40	DCAB	
Cc1cnn(C[C@H](C)N[C@@H](C)C(=O)N2CCC[C@H](C(N)=O)C2)c1	75131777	JWLJNFAQGLSRSI-IHRRRGAJSA-N	321.425	0.282	0	40	DCAB	
NC(=O)[C@@H]1c2ccccc2CCN1CC(=O)Nc1nncs1	71900563	XHMDEFGTMQDOBG-LBPRGKRZSA-N	317.374	0.561	0	40	DCAB	
Cc1cc(C)c(CNC(=O)CS(=O)(=O)C(C)C)c(=O)[nH]1	75120520	OWAUPCMIQGHQGY-UHFFFAOYSA-N	300.380	0.431	0	40	DCAB	
Cc1nccn1CCCN1CCN([C@@H](C)C(=O)NC2CC2)CC1	89735673	YXHXGDQVHWMZQO-AWEZNQCLSA-N	319.453	0.866	0	40	DCAB	
CC(C)NC(=O)COC(=O)c1nc(Br)cnc1N	72312503	AGZPZFMPCCJJCB-UHFFFAOYSA-N	317.143	0.503	0	40	DCAB	
C[C@@]1([C@H]2CCCN(CCOCC(F)(F)F)C2)NC(=O)NC1=O	76059168	FOKKHPMMYJAFAV-CABZTGNLSA-N	323.315	0.875	0	40	DCAB	
Cc1ccc2nsnc2c1S(=O)(=O)N1CCN(C)CC1	35896993	BHZNPMHJPUQQRW-UHFFFAOYSA-N	312.420	0.936	0	40	DCAB	
COCc1ccccc1S(=O)(=O)N1CCO[C@H](C(=O)O)C1	516851643	WZJDYFWOFNAEGT-NSHDSACASA-N	315.347	0.307	0	40	DCAB	
C[C@H]1CCC(=O)C[C@H](SC[C@H](O)C(=O)O)CCC(=O)O1	77257149	OGTDCWCKOKLYSK-GDPRMGEGSA-N	304.364	0.999	0	40	DCAB	biogenic,in-vitro
CC(=O)Nc1cccc(OCc2ncc(CC(=O)O)c(=O)[nH]2)c1	217385203	HBMRFOOWYPJUOT-UHFFFAOYSA-N	317.301	0.934	0	40	DCAB	
O=C(O)c1cc(S(=O)(=O)NCCCO)ccc1NC1CC1	217592969	ICKZWFSTIUINLY-UHFFFAOYSA-N	314.363	0.620	0	40	DCAB	
COC(=O)c1ncn(Cc2cccc(S(=O)(=O)N(C)C)c2)n1	78995566	DGUHVPCMRVHJFS-UHFFFAOYSA-N	324.362	0.363	0	40	DCAB	
O=C1C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)n2cnnc2N1	49551828	CKYDXGSZEIVVMD-SECBINFHSA-N	301.262	0.498	0	40	DCAB	
CCS(=O)(=O)C[C@]1(c2ccc(OC)cc2)OC[C@@H](CO)O1	96531907	KVKPSOMWLXDPKI-KGLIPLIRSA-N	316.375	0.690	0	40	DCAB	
Cc1cc(CN2C[C@H]3OC[C@H](C(=O)N4CCCO4)[C@H]3C2)no1	96220231	RLEGISILUIYSNW-HZSPNIEDSA-N	307.350	0.594	0	40	DCAB	
C[C@@H](C(=O)NCCc1cnc[nH]1)n1nnc2ccccc2c1=O	95480229	LUHZVULGORVFIX-JTQLQIEISA-N	312.333	0.435	0	40	DCAB	
Cc1cncc([C@@H]2CCCN(C(=O)Cn3cccnc3=O)C2)n1	257319280	VRSGATUKGVYMNB-CYBMUJFWSA-N	313.361	0.748	0	40	DCAB	
CC(=O)N[C@@H]1C[C@@H](Oc2ccccc2)[C@H](O)[C@H]1N1CCOCC1	257211168	BXTHIWXJFLYPRG-NCOADZHNSA-N	320.389	0.404	0	40	DCAB	
CCCS(=O)(=O)N(C)C[C@@]1(O)CCN(c2ccccn2)C1	257234114	GSEFAXBJURCCAT-AWEZNQCLSA-N	313.423	0.694	0	40	DCAB	
Cc1noc(C)c1C(=O)NC[C@]1(O)CCN(c2cnccn2)C1	257250024	JKRWLLMWESDJPK-OAHLLOKOSA-N	317.349	0.453	0	40	DCAB	
O=C(O)c1cccc(O[C@@H]2CN(C(=O)c3c[nH]cn3)C[C@H]2O)c1	257272379	NCEPCKOFZAOKLU-CHWSQXEVSA-N	317.301	0.372	0	40	DCAB	
CN1CCN([C@@H]2CN(C(=O)/C=C/c3ccccc3)C[C@H]2O)CC1	257344866	ZYZJVEFVQZQQMX-NXVGNOFTSA-N	315.417	0.519	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCC[C@H]2c2csc(N)n2)c1	257258843	KVTDMXVLXVKJTF-VIFPVBQESA-N	313.408	0.985	0	40	DCAB	
CCN1CCC[C@H]1CNC(=O)C(=O)NCc1ccc(OC)cc1	298084730	DZWHIYSEOLBJIR-AWEZNQCLSA-N	319.405	0.912	0	40	DCAB	
COCC(=O)NC[C@@H]1CN(C(=O)CC(C)C)Cc2ccnn21	575406869	WQMWILAMBXZGBZ-CYBMUJFWSA-N	308.382	0.575	0	40	DCAB	
O=C1CCCN1C[C@H]1CCC2(CN(C(=O)[C@@H]3CCOC3)C2)OC1	575403133	DJKHVVVJBAUFOP-ZIAGYGMSSA-N	322.405	0.653	0	40	DCAB	
O=C1CC[C@H](C(=O)NCc2ccccc2Cn2cncn2)CN1	47856525	RLUHOEZYHLFPLJ-ZDUSSCGKSA-N	313.361	0.469	0	40	DCAB	
NS(=O)(=O)c1ccc(NC[C@@H]2COc3ccccc3O2)nc1	58060135	IBPPRRJIKKQJPN-SNVBAGLBSA-N	321.358	0.981	0	40	DCAB	
CCc1ncnc(N2CCC[C@@H]2C(=O)N2CCN(C)CC2)c1F	95981526	NBBDZLDURNJAHW-CYBMUJFWSA-N	321.400	0.921	0	40	DCAB	
Cc1nc2cc(=O)[nH]n2c(C)c1CNC(=O)[C@H]1CC[C@@H](C)O1	154838321	ADKXZVNCZOTKDY-PRHODGIISA-N	304.350	0.823	0	40	DCAB	
COCCn1nnnc1[C@@H](C(C)C)N1CCC(C(N)=O)CC1	4862123	IXSNETADVWOWQC-GFCCVEGCSA-N	310.402	0.214	0	40	DCAB	
CCCN(C(=O)/C=C/c1cccnc1)[C@@H]1COC[C@@H](O)[C@H]1O	643551165	LHTNOCZXMKMFSR-PZQPDHTJSA-N	306.362	0.454	0	40	DCAB	
CN1CCN([C@@H](CNS(C)(=O)=O)c2ccc(F)cc2)CC1	22783066	AMYSEPLEGMNFQY-AWEZNQCLSA-N	315.414	0.663	0	40	DCAB	
Cc1cc(CN2CCO[C@H](C(=O)N3CCSCC3)C2)on1	1888900830	MJLXMSXCSXNLLN-ZDUSSCGKSA-N	311.407	0.759	0	40	DCAB	
Cn1cc(-c2cncc(N3CCN(c4cnccn4)CC3)n2)cn1	2087141420	VASQAGWDLGITMF-UHFFFAOYSA-N	322.376	0.994	0	40	DCAB	
CS(=O)(=O)N1CCC(CNC(=O)NC[C@H]2CCCO2)CC1	225554104	WGXYEMZXUBAZOO-GFCCVEGCSA-N	319.427	0.136	0	40	DCAB	
CCN(CCO)Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1	24671628	DTWYEXNEHKQIHW-UHFFFAOYSA-N	307.350	0.755	0	40	DCAB	
Cc1ccc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1C	224221	OIPDBRKBBMEFDN-UHFFFAOYSA-N	309.347	0.789	0	40	DCAB	
O[C@@H](CNCCCCNC[C@@H](O)C(F)(F)F)C(F)(F)F	4050483	ODDKDYALYCGAFA-OCAPTIKFSA-N	312.254	0.792	0	40	DCAB	
OC[C@@H]1O[C@H](Oc2ccc3ccccc3c2)[C@H](O)[C@H](O)[C@@H]1O	4103872	MWHKPYATGMFFPI-GCSSGZNBSA-N	306.314	0.019	0	40	DCAB	
Cc1ccc(OS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1C	4338502	CYDPGSASAZUIQB-UHFFFAOYSA-N	324.358	0.469	0	40	DCAB	
CNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	4498594	MNHBDHDAVPMHPB-UHFFFAOYSA-N	300.355	0.972	0	40	DCAB	
O=C(O[C@@H]([C@H]1COCO1)[C@H](O)[C@@H]1COCO1)c1ccccc1	5181802	BZJKHQVJQACHLA-DGAVXFQQSA-N	310.302	0.319	0	40	DCAB	
CCOC(=O)N1CCN(c2ncnc3c2nnn3CC)CC1	5250432	FWTXRTSQSIVHCR-UHFFFAOYSA-N	305.342	0.520	0	40	DCAB	
C[C@H](OC(=O)c1cnccn1)C(=O)Nc1ccc(C(N)=O)cc1	5469786	YMGVUIFAXOVXEY-VIFPVBQESA-N	314.301	0.760	0	40	DCAB	
CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)O	6487527	KLVWGRQAXNOKKU-NSHDSACASA-N	314.363	0.253	0	40	DCAB	
Cc1cc(C)n(CCCNC(=O)[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)O)n1	6922181	GXSOIEZNSLSJSW-RFGFWPKPSA-N	321.377	0.884	0	40	DCAB	
O=C(CSc1nnc[nH]1)Nc1ncc2c(n1)CCCC2=O	9287326	PQRCCTXABMJNGE-UHFFFAOYSA-N	304.335	0.845	0	40	DCAB	
COc1ccc(C)cc1S(=O)(=O)NCCn1ncccc1=O	11856345	KKSBGIXPNSHTIA-UHFFFAOYSA-N	323.374	0.539	0	40	DCAB	
Cc1ccccc1[C@@H]1NC(=O)NC2=C1C(=O)N(C[C@H](C)O)C2	12346023	YKGXZKRVJOOGKN-HZMBPMFUSA-N	301.346	0.826	0	40	DCAB	
O=C(NCCn1ccnc1)c1ccnc(N2CCOCC2)c1	19403685	GBBGMNGMHCNPJT-UHFFFAOYSA-N	301.350	0.545	0	40	DCAB	
NC(=O)CSc1nc2sc3c(c2c(=O)n1N)CCCC3	19797114	OPKQARGEMQEMIC-UHFFFAOYSA-N	310.404	0.628	0	40	DCAB	
Cn1ccc(NC(=O)CCNS(=O)(=O)c2cccs2)n1	24472945	VQVKTRDGZZTHJU-UHFFFAOYSA-N	314.392	0.789	0	40	DCAB	
CNS(=O)(=O)c1ccc(CNC(=O)c2ccccn2)cc1	40498972	FAXZKSULWOBQKK-UHFFFAOYSA-N	305.359	0.920	0	40	DCAB	
O=C(N[C@@]1(C(=O)O)CCSC1)[C@@H]1COc2ccccc2O1	43503662	DSQHOEUAIARHHO-FZMZJTMJSA-N	309.343	0.903	0	40	DCAB	
COCCNC(=O)NC[C@H](c1ccc(C)o1)N1CCOCC1	44892572	FBOGZEOPDYQJNG-CYBMUJFWSA-N	311.382	0.907	0	40	DCAB	
C[C@@H]1CCCCN1CCNC(=O)NC[C@@H]1CCS(=O)(=O)C1	45674822	RUVZQKZRUFNIIH-OLZOCXBDSA-N	317.455	0.595	0	40	DCAB	
C[C@H](C(=O)N1CCc2ccccc2C1)N1CCN(CCO)CC1	52876743	VOHCSGSKYPRKID-OAHLLOKOSA-N	317.433	0.570	0	40	DCAB	
Cc1c(C(=O)N2CC[C@@H](C(N)=O)C2)nnn1-c1ccc(F)cc1	53894282	MSPWOCYOILTYGP-SNVBAGLBSA-N	317.324	0.662	0	40	DCAB	
CN(CC(=O)NCCCn1cccn1)c1ncnc2[nH]cnc12	56873182	NUIHDQMCZDRTDE-UHFFFAOYSA-N	314.353	0.192	0	40	DCAB	
CN1CCCN(Cc2ccc(CNC3=NCCN3)cc2)CC1	66245784	QWAJKXKITNLMRH-UHFFFAOYSA-N	301.438	0.873	0	40	DCAB	
CC[C@H](O)CN1CCN(C(=O)CCNCC(F)(F)F)CC1	70003977	DTCGZFJCOBJXCC-NSHDSACASA-N	311.348	0.444	0	40	DCAB	
CCOC[C@H](O)CN1CCN(C(=O)c2ccc(OC)cc2)CC1	71881887	VDWWKNJSJBKCRX-OAHLLOKOSA-N	322.405	0.850	0	40	DCAB	
COCCn1cc(I)c(C(=O)OC)n1	72339424	HSVBGXIUBPMEIQ-UHFFFAOYSA-N	310.091	0.921	0	40	DCAB	
Cc1nc(NCCN2CCCC2=O)cc([C@H]2CN(C)CCO2)n1	72387076	GDQTWWUIEAKSOO-CQSZACIVSA-N	319.409	0.822	0	40	DCAB	
C[C@H]1CN(C(=O)CN(C)Cc2nnc(C3CC3)n2C)C[C@H](C)O1	75008812	CBEHLTPSXZWENY-RYUDHWBXSA-N	321.425	0.760	0	40	DCAB	
Cc1cc(NC(=O)CN2CCC(N3CCN(C)C3=O)CC2)no1	75603992	CANNQBMGFJXBFZ-UHFFFAOYSA-N	321.381	0.753	0	40	DCAB	
COC(=O)[C@@H](C)OC(=O)CN1C(=O)CCOc2ccccc21	84098780	PBZRIJNOLSQVIS-SNVBAGLBSA-N	307.302	0.907	0	40	DCAB	
CS(=O)(=O)NC[C@]12COC[C@H]1CN(Cc1cccnc1)C2	96108321	TWMOOKYGOKUELV-KGLIPLIRSA-N	311.407	0.079	0	40	DCAB	
CCOC[C@H]1CCC2(CCN(S(=O)(=O)N(C)C)CC2)N1C	96207068	AVTOHHVHEGDGNU-CYBMUJFWSA-N	319.471	0.758	0	40	DCAB	
CCc1nc(CN2CCN(c3cncc(OC)n3)CC2)n[nH]1	97096423	GMDHMUUXWQXXAL-UHFFFAOYSA-N	303.370	0.488	0	40	DCAB	
CN(C)[C@H](CNC(=O)CN1CCNC(=O)CC1)c1ccccc1	97096439	CROZJIIGWVBSMK-OAHLLOKOSA-N	318.421	0.227	0	40	DCAB	
O=C(CCCn1cc(COc2ccccc2)nn1)NCCO	252484662	GDTSDFWZTRDYMS-UHFFFAOYSA-N	304.350	0.746	0	40	DCAB	
Cn1nccc1CNC(=O)[C@@H]1CN(c2ccc(F)cc2)CCN1	257209040	BOTAVHQFBZCWBD-HNNXBMFYSA-N	317.368	0.654	0	40	DCAB	
CNC(=O)[C@]1(CCCc2cnccn2)CCCN(CC(N)=O)C1	257331238	XRYABQPWPYABQZ-MRXNPFEDSA-N	319.409	0.113	0	40	DCAB	
O=C(C[S@](=O)c1ccc2[nH]ncc2c1)NC[C@H]1CCCO1	566784274	QZKPABVWCMXOPS-FIKIJFGZSA-N	307.375	0.966	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2Cc3ncn(C)c3C[C@@H]2CO)cc1	585094897	SUBQSCVXLQHHDT-GFCCVEGCSA-N	321.402	0.836	0	40	DCAB	
Cc1nocc1C(=O)N1CC[C@H]2OCC[C@@]2(C(=O)NC2CC2)C1	585108372	BHLPOZATAHOGIU-CZUORRHYSA-N	319.361	0.883	0	40	DCAB	
CCn1cc2c(n1)[C@H](COC)CN(C(=O)c1ncn(C)n1)C2	585110968	JMMVLNDOAJZVAB-NSHDSACASA-N	304.354	0.418	0	40	DCAB	
COC[C@]1(C(=O)O)CCCN1CC(=O)Nc1cc(C)nn1C	643878327	PSCIPLHNGBCFNC-AWEZNQCLSA-N	310.354	0.233	0	40	DCAB	
O=C(CN1CCC(Nc2ccncn2)CC1)N1CCOCC1	1888834070	YRLSDDOWCOGNAH-UHFFFAOYSA-N	305.382	0.212	0	40	DCAB	
Cc1ncc(C(=O)N2CC[C@@]3(COCC(=O)N(C)C3)C2)c(C)n1	2037985336	GOEGFDLBESXVAA-INIZCTEOSA-N	318.377	0.414	0	40	DCAB	
COCCNC(=O)c1ncn2c1CC[C@H](C(=O)NCC1CC1)C2	2055713737	DWQHUDAKJSBYSD-LBPRGKRZSA-N	320.393	0.348	0	40	DCAB	
CN(C)C[C@H](O)COc1cccc(OC[C@H](O)CN(C)C)c1	358419	ZFHISOYCJCHVCX-OKILXGFUSA-N	312.410	0.289	0	40	DCAB	
CO[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	4721271	RTVWBDNQHISFHI-YBJAMMKNSA-N	304.295	0.173	0	40	DCAB	
CCOC(=O)CNC(=O)[C@@H]1CCCN(c2nc(C)cc(C)n2)C1	4967985	HGLDVOBOUKRJDW-CYBMUJFWSA-N	320.393	0.989	0	40	DCAB	
Cc1ccc(CN(C)CC(=O)N[C@H]2CCS(=O)(=O)C2)cc1	12861547	SGIWPJFAFSXRGK-AWEZNQCLSA-N	310.419	0.730	0	40	DCAB	
Nc1ncnc(S[C@H]2CC(=O)N(c3ccccc3)C2=O)n1	19819664	OXHUGLBBJFKHJI-VIFPVBQESA-N	301.331	0.878	0	40	DCAB	
OCCN1CCN(C[C@@H](O)COc2ccccc2Cl)CC1	22030877	VWWZTVDPQXPLIY-CYBMUJFWSA-N	314.813	0.690	0	40	DCAB	
COC[C@@H](C)NS(=O)(=O)c1ccc(OC)c(C(N)=O)c1	26748041	DLJUDKCKUUFEQZ-MRVPVSSYSA-N	302.352	0.107	0	40	DCAB	
COc1ccc([C@H](NS(=O)(=O)N(C)C)c2nccn2C)cc1	27966092	VLUVTIQGHDCZPB-ZDUSSCGKSA-N	324.406	0.914	0	40	DCAB	
Cc1ccc(NC(=O)N[C@@H](C)CO)cc1NC(=O)N[C@@H](C)CO	32779573	HSDWQNBWRAIATL-QWRGUYRKSA-N	324.381	1.000	0	40	DCAB	
C[C@H](NCC(=O)N[C@H]1CCS(=O)(=O)C1)c1ccccc1F	32811068	XZXJSMUNNTZUDI-QWRGUYRKSA-N	314.382	0.780	0	40	DCAB	
CCN1CCC[C@@H]1CNC(=O)Cn1ncc2ccccc2c1=O	40496631	XGUHPWDVIPPJTP-CQSZACIVSA-N	314.389	0.997	0	40	DCAB	
O=C1C[C@@H](C(=O)NC[C@@H]2CCS(=O)(=O)C2)c2ccccc2N1	44723173	RTTSAQRDKGFSDF-CMPLNLGQSA-N	322.386	0.663	0	40	DCAB	
CN(C(=O)[C@H]1COc2ccccc2O1)[C@@H]1CCS(=O)(=O)C1	44873154	YQMVGHOJJLONAV-ZWNOBZJWSA-N	311.359	0.472	0	40	DCAB	
CC(C)[C@H](C)NC(=O)C1CCN([C@@H](C)C(=O)NC(N)=O)CC1	58296612	UECYOFMJUMCZHC-QWRGUYRKSA-N	312.414	0.443	0	40	DCAB	
CC(C)N1C[C@H](C(=O)NCCN2C(=O)CSC2=O)CC1=O	65430469	DQMACOYWAPSHBE-SECBINFHSA-N	313.379	0.055	0	40	DCAB	
C[C@@H](NC(=O)N1CCC(NS(C)(=O)=O)CC1)[C@H]1CCCO1	65447681	YWANXNLQRGNZSN-ZYHUDNBSSA-N	319.427	0.277	0	40	DCAB	
C[C@H](C(=O)NC[C@@H]1CCCO1)N1C(=O)NC2(CCCC2)C1=O	66313292	MQUVZRZZLWGBGO-MNOVXSKESA-N	309.366	0.535	0	40	DCAB	
Cc1cnn([C@H]2CCCN(C(=O)CN3CSCC3=O)C2)c1	69485160	CBZMZZWWOPLCKB-LBPRGKRZSA-N	308.407	0.888	0	40	DCAB	
CNC(=O)CCNC(=O)[C@H](C)N1C(=O)c2ccc(C)cc2C1=O	69874388	KQQKGWNIPHDXDB-JTQLQIEISA-N	317.345	0.232	0	40	DCAB	
COc1ccnc(N2CCN(C(=O)c3cc(C)on3)CC2)n1	71830310	JZCOQCKZBPAKBI-UHFFFAOYSA-N	303.322	0.744	0	40	DCAB	
C[C@@H](O)CN1CCN(C(=O)CCCNc2ncccn2)CC1	71871241	MJHAPLMWHQZDIN-CYBMUJFWSA-N	307.398	0.194	0	40	DCAB	
CCCS(=O)(=O)CC(=O)N1CCC[C@@H](n2cncn2)C1	72234946	ZNQDAPRKTJVYGG-LLVKDONJSA-N	300.384	0.266	0	40	DCAB	
COc1c(Br)c(C(=O)N2CCOCC2)nn1C	72242479	JSTNOWWXNWIAHD-UHFFFAOYSA-N	304.144	0.664	0	40	DCAB	
Cc1cc(NC(=O)CNC[C@@H]2CCCN2c2cccnn2)no1	72276712	SRLRBHVMIHIORR-LBPRGKRZSA-N	316.365	0.970	0	40	DCAB	
CC(=O)N1CCN(c2cc(C[C@@H]3CCCNC3)ncn2)CC1	72365054	KFHKRQTZJWRDFP-AWEZNQCLSA-N	303.410	0.687	0	40	DCAB	
C[C@H]1CCCN(C(=O)CNC(=O)c2ccc3[nH]nnc3c2)C1	75104631	DMTOTYGHDIYSAW-JTQLQIEISA-N	301.350	0.946	0	40	DCAB	
COc1ccc(COCC(=O)N2CCN(CCO)CC2)cc1	75572613	MYPAMMSNVWMAON-UHFFFAOYSA-N	308.378	0.348	0	40	DCAB	
Cn1c(CSCCOCC(F)(F)F)cc(=O)n(C)c1=O	76068440	YKAFUVIPKVMNCV-UHFFFAOYSA-N	312.313	0.896	0	40	DCAB	
Cc1nn(C)c(C)c1CC(=O)N1CCN([C@@H]2CCC[C@@H]2O)CC1	89505724	IEKSBWHLPOVXPY-CVEARBPZSA-N	320.437	0.637	0	40	DCAB	
CC(C)(CNC(=O)[C@H]1CNC(=O)N1)N1CCc2ccccc2C1	89761730	DRIXLYMXSMELQC-CQSZACIVSA-N	316.405	0.621	0	40	DCAB	
COc1cccc([C@@H](O)Cn2ncc3cnn(C)c(=O)c32)c1	95974801	MXOFVFSYPYTYCS-ZDUSSCGKSA-N	300.318	0.872	0	40	DCAB	
CC(C)N1CCOC[C@@]2(CN(C(=O)c3cn(C)cn3)CCO2)C1	96076598	GXMZMHHPSICYNJ-INIZCTEOSA-N	322.409	0.372	0	40	DCAB	
CN(C)S(=O)(=O)N1C[C@@H]2COC[C@]2(COCC2CC2)C1	96108743	VNBWAKJJEURSJE-CHWSQXEVSA-N	304.412	0.168	0	40	DCAB	
CCS(=O)(=O)N1CC[C@@]2(C[C@H](N3CCCC3=O)CCO2)C1	96209213	NRXPZRXMGNJBDD-TZMCWYRMSA-N	316.423	0.582	0	40	DCAB	
CN(C)[C@H]1CCN(c2nccnc2N2CC[C@@H](N(C)C)C2)C1	97379582	OMEGFJUMSQYKLB-OKILXGFUSA-N	304.442	0.757	0	40	DCAB	
CN(C)[C@H](CNC(=O)CC[C@@H]1NC(=O)NC1=O)c1ccccc1	97653527	KYYAOIDCYPMLDX-QWHCGFSZSA-N	318.377	0.394	0	40	DCAB	
O=C1NC[C@H](C(=O)NC[C@H]2CCN(c3ccc(F)c(F)c3)C2)N1	107580483	UDEBEGXEHVLHES-NOZJJQNGSA-N	324.331	0.589	0	40	DCAB	
Cc1ncsc1C(=O)NC[C@@]1(O)CCN(c2cnccn2)C1	257236711	HDITWPPGQDWAPA-AWEZNQCLSA-N	319.390	0.613	0	40	DCAB	
Cc1ncncc1C(=O)N[C@@H]1CCC[C@@H](n2ccnc2)[C@@H]1O	257303853	SJAHESIKLDRUOO-MGPQQGTHSA-N	301.350	0.866	0	40	DCAB	
CNC(=O)[C@H]1COC2(CN(C(=O)C3=CCCCC3)C2)CN1C	306123878	AZJKIKHTJHRIMG-CYBMUJFWSA-N	307.394	0.144	0	40	DCAB	
CCOC(=O)CCC(=O)N1CC[C@H](Oc2ncc(F)cn2)C1	390827139	FBSLIBLWSDAPJW-NSHDSACASA-N	311.313	0.939	0	40	DCAB	
Cc1cc(CS(=O)(=O)N[C@@H](C[C@H]2CCOC2)C(=O)O)on1	548536369	ZSYAAMUOWJCWOV-KOLCDFICSA-N	318.351	0.282	0	40	DCAB	
O=C(NC[C@H]1CC(=O)N(C2CC2)C1)c1cc(O)nc(C2CC2)n1	557668548	XUEQVSATVLBKGZ-SECBINFHSA-N	316.361	0.800	0	40	DCAB	
COCCn1ccc(C(=O)N2CC3(C[C@@H](OC)CCO3)C2)n1	575403716	JZJKZUWYNXSHFQ-LBPRGKRZSA-N	309.366	0.550	0	40	DCAB	
CO[C@@H]1COC[C@@H](CNC(=O)c2cc(C3CC3)nn2C)[C@@H]1O	585286227	VOOFWLKJFIKUBV-HONMWMINSA-N	309.366	0.050	0	40	DCAB	
Cc1nc(N2CCC(N3CC[C@@H](O)C3)CC2)c2cnn(C)c2n1	853966294	SFNVQHKUYQGBMC-CYBMUJFWSA-N	316.409	0.707	0	40	DCAB	
COc1ccnc(N2CCN(c3cc(O)nc(O)n3)CC2)n1	1565519464	PDAOEXJRSSMWLP-UHFFFAOYSA-N	304.310	0.013	0	40	DCAB	
O=C(C[C@@H]1CO[C@@H]2CN(C(=O)C3(F)CC3)C[C@H]12)N1CCCO1	1565544817	RJHROAJJSGXGOL-IJLUTSLNSA-N	312.341	0.516	0	40	DCAB	
Cn1cc(C(=O)Nn2c(S)nc3ccccc3c2=O)nn1	1775969128	YNKUTFHAGZNZPZ-UHFFFAOYSA-N	302.319	0.198	0	40	DCAB	
Cn1cncc1C1CCN(C(=O)Cn2ncccc2=O)CC1	1775985970	LTVNHFMKGKFCSZ-UHFFFAOYSA-N	301.350	0.383	0	40	DCAB	
COc1cccc(O[C@@H]2C[C@@H](N)[C@H](N3CCOCC3)[C@H]2O)c1	1848354403	CAMCBUSPKAWCCH-WCVJEAGWSA-N	308.378	0.235	0	40	DCAB	
O=C(O)CNCCN1CC(=O)N(Cc2ccccc2)C1=S	1743423	BMORAUXXIURVML-UHFFFAOYSA-N	307.375	0.290	0	40	DCAB	
Cc1sc(C(N)=O)cc1S(=O)(=O)N1C[C@H](C)O[C@@H](C)C1	6679968	YYMHQVDRESRSBX-YUMQZZPRSA-N	318.420	0.953	0	40	DCAB	
O=C(c1ccc(O)nn1)N1CCCN(C[C@@H]2CCCO2)CC1	69326502	WPRKZFQOPVRWDK-LBPRGKRZSA-N	306.366	0.509	0	40	DCAB	
COC(=O)C1=NN[C@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@H]12	100544193	QDCLWKHKBCWTDH-DTWKUNHWSA-N	307.693	0.330	0	40	DCAB	
COc1ccc(C)cc1CN(C)CC(=O)NCCNC(C)=O	11439702	DXMRCHWHJSFTLH-UHFFFAOYSA-N	307.394	0.688	0	40	DCAB	
COc1ccc(NC(=O)CN2C(=O)C(=O)N(C3CC3)C2=O)cc1	32689106	HQMBIMOLFAMQQK-UHFFFAOYSA-N	317.301	0.587	0	40	DCAB	
O=C(Cn1cnc2ccc(F)cc2c1=O)NC[C@@H]1CCCO1	32795039	LTMSOOGJYNRQBE-NSHDSACASA-N	305.309	0.831	0	40	DCAB	
CS(=O)(=O)N1CCCN(C(=O)COc2ccccc2)CC1	32796891	DTIJAMBUINVPRB-UHFFFAOYSA-N	312.391	0.559	0	40	DCAB	
Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)NCC(C)C	22242997	WFAIXWAGCNMRAW-UHFFFAOYSA-N	322.409	0.620	0	40	DCAB	
CC(C)[C@H](CNC(=O)CN1CCSC1=O)N1CCOCC1	41934465	YHQWPCXZYROPCP-LBPRGKRZSA-N	315.439	0.628	0	40	DCAB	
CC(=O)c1ccc(N2CCN(CCC(=O)NC(N)=O)CC2)cc1	24060461	CEFPLKSYVMVSMF-UHFFFAOYSA-N	318.377	0.596	0	40	DCAB	
O=C(O)c1nccnc1C(=O)NCc1ccc2c(c1)OCO2	61721679	CALSLJGJENTFDQ-UHFFFAOYSA-N	301.258	0.834	0	40	DCAB	
Cc1cc(C)n(C[C@H]2CCCN2C[C@@H](O)CN2CCOCC2)n1	106869190	GTBRSHRDAPJTIE-SJORKVTESA-N	322.453	0.657	0	40	DCAB	
CC[C@H](CO)NC(=O)NCc1ccc(N2CCO[C@H](C)C2)nc1	44946590	ILGYSNSKARWARD-TZMCWYRMSA-N	322.409	0.877	0	40	DCAB	
CCN(C[C@@H]1CCOC1)C(=O)C1CCN(S(C)(=O)=O)CC1	48263323	LCWZZGRGWWJDMH-LBPRGKRZSA-N	318.439	0.543	0	40	DCAB	
COC(=O)C1=NN(N=O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12	5091012	NKXLTYSZOUSQJX-ONGXEEELSA-N	316.273	0.066	0	40	DCAB	
Cn1nnnc1SCC1=NS(=O)(=O)c2ccccc2N1	69413774	HITBZDZSRMVCGC-UHFFFAOYSA-N	310.364	0.515	0	40	DCAB	
COCCN(C)CCNC(=O)c1cccc(S(C)(=O)=O)c1	69414085	QKRXTAMBHIOIFE-UHFFFAOYSA-N	314.407	0.398	0	40	DCAB	
CC(C)CN1C[C@@H](C(=O)N[C@@H]2CCc3nccn3C2)CC1=O	65463248	WNRFVCLZDNZXLQ-QWHCGFSZSA-N	304.394	0.819	0	40	DCAB	
COC(=O)c1c(NC(=O)C(=O)NCCN)sc2c1CCC2	6764424	LSRISBMQXAEJCD-UHFFFAOYSA-N	311.363	0.037	0	40	DCAB	
CC[C@H](O)CN1CCN(C(=O)c2csc(COC)n2)CC1	70014887	CLBABFNBHLVLTI-NSHDSACASA-N	313.423	0.818	0	40	DCAB	
C[C@@H](OC(=O)CCN1C(=O)c2ccccc2C1=O)C(=O)N(C)C	7085707	MAKMDOFYTVFNFI-SNVBAGLBSA-N	318.329	0.693	0	40	DCAB	
CCc1n[nH]c(CN2CCC(N(C)S(=O)(=O)CC)CC2)n1	96012986	PTFKHDZGOLALTL-UHFFFAOYSA-N	315.443	0.613	0	40	DCAB	
Cc1cc(C)n([C@H]2CCCN(C(=O)CN3C(=O)CNC3=O)C2)n1	72235655	REMNCOCANBBDCG-LBPRGKRZSA-N	319.365	0.215	0	40	DCAB	
C[C@@H]1CN(C)CCN1CC(=O)NCCOc1cccc(F)c1	89939026	FDEJQIKTSFGOIO-CYBMUJFWSA-N	309.385	0.957	0	40	DCAB	
CC(=O)N1CCCN(C(=O)c2cc3c([nH]c2=O)CCC3)CC1	84718330	QQTHKEUTWKXVQE-UHFFFAOYSA-N	303.362	0.558	0	40	DCAB	
O=C(NCCc1n[nH]c(=O)[nH]1)c1cccc(OC(F)(F)F)c1	95966918	XDJGXNXSVVKJES-UHFFFAOYSA-N	316.239	0.969	0	40	DCAB	
C[C@H](CC(=O)O)NS(=O)(=O)c1cccc2nsnc12	37413176	GZZSJCCQRGANRW-ZCFIWIBFSA-N	301.349	0.833	0	40	DCAB	
O=C(O)CNC(=O)CNC(=O)CCn1ccc2ccccc21	40309742	LMUNAYUSFRDXLO-UHFFFAOYSA-N	303.318	0.348	0	40	DCAB	biogenic
CN(C)c1cccc(NC(=O)N[C@H]2CCc3ncnn3C2)n1	133568522	LUTYSMZURJFELA-JTQLQIEISA-N	301.354	0.876	0	40	DCAB	
NC(=O)c1cn(CC(=O)N2CCn3cnnc3C2)c2ccccc12	521573627	KMYALXOILLLOOE-UHFFFAOYSA-N	324.344	0.374	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=O)c2cnn3ccccc23)CC1	75170998	HUWZZZFHMSYIEP-UHFFFAOYSA-N	308.363	0.052	0	40	DCAB	
CC(=O)N1CCO[C@H]2CCN(C(=O)Cc3cccnc3)CC[C@@H]21	96249515	QRUBYRTWKIGQNU-HOTGVXAUSA-N	317.389	0.862	0	40	DCAB	
O=C1CCCN1C[C@H]1CN(C[C@@H]2CCOC2)Cc2nccn2C1	96188464	AMOUVZRXLRPKGM-GJZGRUSLSA-N	318.421	0.974	0	40	DCAB	
CN1CCN(Cc2cn3c(n2)CN(C2CCOCC2)CC3)CC1	96197320	BLHGSTIBSFHUGA-UHFFFAOYSA-N	319.453	0.625	0	40	DCAB	
Cc1ccc(C(=O)N[C@@H]2CC[C@@H](N3CCNC(=O)C3)[C@@H]2O)s1	257267888	MJGVRWNLTAUMLC-JTNHKYCSSA-N	323.418	0.110	0	40	DCAB	
CNC(=O)CC[C@@]1(O)CCCN(C(=O)c2n[nH]cc2Cl)C1	585279486	ZTBMHVSXUJSRHM-ZDUSSCGKSA-N	314.773	0.556	0	40	DCAB	
CC(=O)c1ccc(C(=O)NCCN2CCN(C(C)=O)CC2)s1	45852337	VVCKPIVTNPTVMJ-UHFFFAOYSA-N	323.418	0.845	0	40	DCAB	
O=C(NCCNc1cnccn1)c1ccnc(-n2cncn2)c1	54705996	PDMZMVPHNHEFKW-UHFFFAOYSA-N	310.321	0.294	0	40	DCAB	
CC(C)(C)c1cn(C[C@H]2OC[C@H](O)[C@H]2NC(=O)C2CC2)nn1	1549161913	QDUWOGZGQSKIBB-DMDPSCGWSA-N	308.382	0.230	0	40	DCAB	
C[C@@H](OC(=O)CCC(=O)N1CCC(c2ccccc2)=N1)C(N)=O	12972704	BWLBLKONDRPUHY-LLVKDONJSA-N	317.345	0.820	0	40	DCAB	
CN1C[C@@H](CN2CCC(Oc3ncc(F)cn3)CC2)CC1=O	1776009428	KMKRDXNCNDFGCP-NSHDSACASA-N	308.357	0.937	0	40	DCAB	
CC(=O)NCCNC(=O)N[C@H]1CC(=O)N(c2ccc(F)cc2)C1	5195151	DWZCCTZHFWWDDT-LBPRGKRZSA-N	322.340	0.366	0	40	DCAB	
O=C(NCCn1ncccc1=O)c1cc2ccccc2oc1=O	11856219	GOPZRZPFOSTRRB-UHFFFAOYSA-N	311.297	0.780	0	40	DCAB	
COc1ccc(CN2C[C@@H](C(=O)N3CCOCC3)CC2=O)cc1	220261	NZUXXRWXJZUREE-AWEZNQCLSA-N	318.373	0.903	0	40	DCAB	
Cc1cccc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1C	423268	NXGKTBFWTZHXML-UHFFFAOYSA-N	309.347	0.789	0	40	DCAB	
CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(C)c1ccccc12	523781	TYLBKJURLHFHIN-CQSZACIVSA-N	318.358	0.818	0	40	DCAB	
CC(C)C[C@@H](NC(=O)[C@H](O)[C@H](N)Cc1ccccc1)C(=O)O	1558987	VGGGPCQERPFHOB-MGPQQGTHSA-N	308.378	0.533	0	40	DCAB	in-vitro
CC(=O)NCCC(=O)O[C@@H](C)C(=O)Nc1ccc(C(N)=O)cc1	4339285	MCOJIAODGHLKLO-VIFPVBQESA-N	321.333	0.182	0	40	DCAB	
COc1ccc(N2C[C@@H](NC(=O)N3CCOCC3)CC2=O)cc1	4373443	QBMYTLPPJJXQHJ-LBPRGKRZSA-N	319.361	0.842	0	40	DCAB	
COCCCNS(=O)(=O)c1ccc(OC)c(NC(C)=O)c1	4815400	KPRYIOLNBLOAQR-UHFFFAOYSA-N	316.379	0.968	0	40	DCAB	
COC(=O)C1=NO[C@@]2(CC(=O)N(c3ccc(F)cc3)C2=O)C1	5396535	DPECWIJYEXICQB-CQSZACIVSA-N	306.249	0.777	0	40	DCAB	
C[C@H](OC(=O)[C@H]1CCCO1)C(=O)Nc1ccc(C(N)=O)cc1	7034042	JANBPAHONQPWCG-JOYOIKCWSA-N	306.318	0.835	0	40	DCAB	
O=C(c1ccccc1)N1CCN(C(=O)c2ccc[n+]([O-])c2)CC1	8748276	HLSKVVGGOFAPEB-UHFFFAOYSA-N	311.341	0.918	0	40	DCAB	
C[C@H]1CN(C(=O)c2ccc(CN3C(=O)CNC3=O)cc2)CCO1	11497544	RPFNQXBIDRRXOD-NSHDSACASA-N	317.345	0.599	0	40	DCAB	
O=c1n(CN2CCN(c3cnccn3)CC2)nc2ccccn12	12914282	VDLZIVNEJUOKIF-UHFFFAOYSA-N	311.349	0.066	0	40	DCAB	
CN(CC(=O)O)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1	13341376	PKZQRLSOXOPAQT-UHFFFAOYSA-N	307.711	0.743	0	40	DCAB	
O=C([C@H]1CCCO1)N1CCc2nc(N3CCCC3)[nH]c(=O)c2C1	19015003	RURDTUVHOSITTQ-CYBMUJFWSA-N	318.377	0.434	0	40	DCAB	
Cn1nccc1CNC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O	23193578	FRAUTNZHZMUDHZ-RYUDHWBXSA-N	304.350	0.212	0	40	DCAB	
O=C(Nc1ccc(CN2C(=O)CNC2=O)cc1)c1cnccn1	24759065	LLMVMJORCGXKJI-UHFFFAOYSA-N	311.301	0.781	0	40	DCAB	
Cc1oc(C)c(S(N)(=O)=O)c1C(=O)N1C[C@H](C)O[C@@H](C)C1	40527821	IFEDXTDXMFFEKD-YUMQZZPRSA-N	316.379	0.793	0	40	DCAB	
COc1ccc(OCC(=O)NC[C@H]2CCS(=O)(=O)C2)cc1	44456525	HZKJEOPKUDVGJM-LLVKDONJSA-N	313.375	0.625	0	40	DCAB	
Cc1nnc(-c2ccc(NC(=O)C(=O)NC[C@@H](C)O)cc2)o1	44919037	MGJOGPALUBXWKY-MRVPVSSYSA-N	304.306	0.481	0	40	DCAB	
O=C1CC[C@@H](C(=O)NCCOc2ccc3c(c2)OCO3)CN1	48301194	MNKMJKKLBXQCCG-SNVBAGLBSA-N	306.318	0.437	0	40	DCAB	
CN1CCN(CN2C(=O)C(=O)N(C)C2=O)[C@H](c2ccccc2)C1	54519408	FRPGJVPZOFFFCH-ZDUSSCGKSA-N	316.361	0.353	0	40	DCAB	
CC(C)C(=O)NCCC(=O)N1CCN(c2ccccn2)CC1	58169172	VRTSGKHFWYPQMT-UHFFFAOYSA-N	304.394	0.893	0	40	DCAB	
COCCCNC(=O)CN(C)C(=O)c1ccc(N(C)C)cc1	58310758	AUTSPMNVFRSICL-UHFFFAOYSA-N	307.394	0.977	0	40	DCAB	
Cc1cc(NC(=O)CN2CCO[C@@H](Cn3cccn3)C2)on1	69392786	WAZSSYFYJPONIO-GFCCVEGCSA-N	305.338	0.519	0	40	DCAB	
CNC(=O)[C@@H]1CCCN1CC(=O)NC(=O)NCc1ccccc1	69454348	KTMORYAQZPTEHW-ZDUSSCGKSA-N	318.377	0.223	0	40	DCAB	
CS(=O)(=O)c1nnc(NC(=O)[C@@H]2C[C@H]2c2ccccc2)[nH]1	69513158	UGLQUNRRGYXODT-VHSXEESVSA-N	306.347	0.950	0	40	DCAB	
CCOc1ccnc(N2CCN(C(=O)c3cn[nH]c3C)CC2)n1	69599078	LXYJFEWGVGKQSV-UHFFFAOYSA-N	316.365	0.869	0	40	DCAB	
Cn1c(=O)c2c(nc(N)n2Cc2ccc(Cl)cc2)n(C)c1=O	72226886	NITFIKMAHKNNJB-UHFFFAOYSA-N	319.752	0.718	0	40	DCAB	
C[C@@H](CS(C)(=O)=O)NC(=O)c1cc(Br)c[nH]1	72282309	ZTTYMQIXKBCJGP-LURJTMIESA-N	309.185	0.940	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H](Cc2cncc(NCCO)c2)C1	72364833	LLTHJAHARWTKCL-LBPRGKRZSA-N	313.423	0.700	0	40	DCAB	
COc1ccc(C)cc1CC(=O)N1CCO[C@](C)(C(N)=O)C1	72379818	KEENVQUHHHZJMM-INIZCTEOSA-N	306.362	0.649	0	40	DCAB	
O=C(CCCN1C(=O)c2nccnc2C1=O)Nc1nccs1	72402394	WTTHOEYTCWCGDH-UHFFFAOYSA-N	317.330	0.948	0	40	DCAB	
CCc1nc(CN2CC[C@]3(C2)NC(=O)N(C(C)C)C3=O)no1	83830440	CBXIIQHDOHBFGE-CQSZACIVSA-N	307.354	0.537	0	40	DCAB	
C[C@@H]1NC(=O)CN(C2CCN(C(=O)OC(C)(C)C)CC2)C1=O	91690255	OICYMIYSEBPFBH-JTQLQIEISA-N	311.382	0.733	0	40	DCAB	
Cc1cncc(C(=O)NC[C@@H](Cc2cnn(C)c2)C(N)=O)c1	95450664	SIMBGHIFEKHAMH-GFCCVEGCSA-N	301.350	0.198	0	40	DCAB	
NS(=O)(=O)c1ccc(F)c(C(=O)OC[C@H]2CCCO2)c1	95948034	HYWCILSNPMCGTK-MRVPVSSYSA-N	303.311	0.809	0	40	DCAB	
c1ncc(OCc2nnc3n2CCN(CC2CC2)CC3)cn1	96084586	IETSFHWKASGKCQ-UHFFFAOYSA-N	300.366	0.915	0	40	DCAB	
CS(=O)(=O)N1CCC[C@]2(CCN(c3cccnc3)C2=O)C1	96224534	QWJHPCRPFLLOCX-AWEZNQCLSA-N	309.391	0.860	0	40	DCAB	
CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccco1)CCO2	96229541	MPQLRZNZXLKAHM-HNNXBMFYSA-N	308.334	0.370	0	40	DCAB	
C[C@H]1C(=O)NCCN1c1nc(N(C)C)cc(C(F)(F)F)n1	96453861	WOZPCIGOLCWWKR-ZETCQYMHSA-N	303.288	0.886	0	40	DCAB	
CS(=O)(=O)NCCCN1CCO[C@@H](c2nccs2)C1	97200025	XVGZQTBMQJXMBP-SNVBAGLBSA-N	305.425	0.456	0	40	DCAB	
CCOc1cc([C@H]2C=C(C(=O)O)Nc3nnnn32)ccc1O	101347930	LFUXYFINDAGHHT-SECBINFHSA-N	303.278	0.761	0	40	DCAB	
CS(=O)(=O)NC1CC2(CCN(C(=O)c3ccno3)CC2)C1	108526333	UWDBVTXILNSSJK-UHFFFAOYSA-N	313.379	0.609	0	40	DCAB	
COCCN1CCO[C@H]2CCN(C(=O)c3cc(C)n[nH]3)C[C@@H]21	108529756	RTARJRRIBCRJIJ-KBPBESRZSA-N	308.382	0.280	0	40	DCAB	
CCOC(=O)[C@@]1(N)[C@H](c2cccc(F)c2)[C@@H]1S(C)(=O)=O	218439696	BIINAQGFEZBBNM-NTZNESFSSA-N	301.339	0.597	0	40	DCAB	
Cc1ccccc1C(=O)NCCn1c(=O)[nH]c2ncccc2c1=O	225794890	FGQZNSMOXVHHSS-UHFFFAOYSA-N	324.340	0.823	0	40	DCAB	
Cn1nccc1CNC(=O)[C@H]1CN(c2ccc(F)cc2)CCN1	257209041	BOTAVHQFBZCWBD-OAHLLOKOSA-N	317.368	0.654	0	40	DCAB	
CN1CCN(C[C@@]2(O)CCCN(C(=O)c3c[nH]cn3)CC2)CC1	257257909	KROZJXWNLYDBRT-MRXNPFEDSA-N	321.425	0.014	0	40	DCAB	
O=C(c1cnccn1)N1C[C@@H](O)[C@H](N2CCc3ccccc3C2)C1	257273119	NFIPHSPYQYQUNX-IAGOWNOFSA-N	324.384	0.720	0	40	DCAB	
CC(=O)N[C@H]1CCN(C(=O)Cc2cccc(F)c2)CC[C@@H]1O	257305809	SRQMAJIPXKVQHW-GJZGRUSLSA-N	308.353	0.856	0	40	DCAB	
CN1[C@H]2CC[C@H]1CC(N1CCN(c3nccc(CO)n3)CC1)C2	547341938	IVNVOXSAFMNYIP-GJZGRUSLSA-N	317.437	0.716	0	40	DCAB	
C[C@H]1NCCC[C@H]1C(=O)NCc1ccccc1S(N)(=O)=O	567232744	GIPSLWPPKODZFV-ZYHUDNBSSA-N	311.407	0.338	0	40	DCAB	
CCOCC(=O)N1CCn2cc(C(=O)NC(C)C)nc2[C@@H]1C	585096407	MLHFSGXIAWUSDZ-NSHDSACASA-N	308.382	0.961	0	40	DCAB	
Cc1nccc(O[C@@H]2CCN(C(=O)Cn3ncccc3=O)C2)n1	585147198	YJAVIBCYIBJYGD-GFCCVEGCSA-N	315.333	0.022	0	40	DCAB	
C[C@H]1[C@H](O)[C@H](O)[C@@H](CO)N1Cc1cnn(-c2ccc(F)cc2)c1	585294755	JFJBMWSAQASFLB-PHKINGBFSA-N	321.352	0.298	0	40	DCAB	
COCCN1C(=O)CCC12CCN(C(=O)CC1(O)CCC1)CC2	1565550879	HEMSGYNFTHYIJV-UHFFFAOYSA-N	324.421	0.922	0	40	DCAB	
CN1CCCC[C@@]2(CN(C(=O)c3cncn3C)CCO2)C1=O	2037984823	OXDYEBHSKRUDNM-OAHLLOKOSA-N	306.366	0.274	0	40	DCAB	
CCn1ncc(C(=O)N2CC[C@@]3(COCC(=O)N(C)C3)C2)c1C	2037985364	HLJXZZXJORNZMD-INIZCTEOSA-N	320.393	0.532	0	40	DCAB	
CCn1cc(CN2CCc3c(C(=O)N(C)C)n[nH]c3C2)cn1	2055708146	QICJQPKXNGKCIH-UHFFFAOYSA-N	302.382	0.886	0	40	DCAB	
CN(C)Cc1noc2c1C[C@H](NC(=O)c1cnn(C)c1)CC2	2055730158	GOGJUIVFIUMENH-LLVKDONJSA-N	303.366	0.757	0	40	DCAB	
COc1ccc2c(ccn2CC(=O)N2CCN(CCO)CC2)c1	40286886	FCGJUTYIOAUSMS-UHFFFAOYSA-N	317.389	0.786	0	40	DCAB	
C[C@@H](C(=O)Nc1ncccn1)N(C)CC1CCN(CCO)CC1	69628500	YHUONQLBNWTFQV-ZDUSSCGKSA-N	321.425	0.440	0	40	DCAB	
O=C(CN1CCOCC1)Nc1ccc(N2CCOCC2)cc1	20405063	UEUXLWGDFCFTBX-UHFFFAOYSA-N	305.378	0.794	0	40	DCAB	
CC(C)[C@@H](CNS(=O)(=O)c1cnn(C)c1)N1CCOCC1	40528096	FHMQBXWFOJSZDJ-CYBMUJFWSA-N	316.427	0.055	0	40	DCAB	
CCn1cc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)c(C(N)=O)n1	36610994	OVCJFJRQNKVWEB-BDAKNGLRSA-N	306.322	0.607	0	40	DCAB	
COc1ccc(S(=O)(=O)NCC(=O)N(C)C)cc1OC	21185687	NWTIBARRSJQXNP-UHFFFAOYSA-N	302.352	0.070	0	40	DCAB	
CCOC(=O)[C@@H]1CCCN([C@H](C)c2nc(N)nc(N(C)C)n2)C1	105131772	OVLZEPUSHKAOKO-GHMZBOCLSA-N	322.413	0.856	0	40	DCAB	
CC(C)N(C)S(=O)(=O)N1CSC[C@H]1C(=O)N(C)C1CC1	106762049	BVNOSRFZLXBYQI-NSHDSACASA-N	321.468	0.567	0	40	DCAB	
O=C(O)[C@@H]1CN(C(=O)Cn2ccc(C(F)(F)F)n2)CCO1	43702200	AGJALSNJLHWIDY-ZETCQYMHSA-N	307.228	0.214	0	40	DCAB	
CS(=O)(=O)N1CCc2cc(C(=O)N3CCC[C@H](O)C3)ccc21	26241483	ZLQQIBHPCZTMMU-ZDUSSCGKSA-N	324.402	0.606	0	40	DCAB	
CC(C)CN1C[C@@H](C(=O)N[C@H](C)c2nnc3n2CCC3)CC1=O	48253509	YSDGKYDPVSZEDC-NEPJUHHUSA-N	319.409	0.906	0	40	DCAB	
COC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OC)[C@H]1c1cccnc1	3903535	AIIYGGXNHFQOGB-VLXAULBPSA-N	321.329	0.467	0	40	DCAB	biogenic
Cc1nn(C)c(Cl)c1S(=O)(=O)N(CC(N)=O)CC(C)C	49240885	UFOUJNZPQCMOMO-UHFFFAOYSA-N	322.818	0.514	0	40	DCAB	
C[C@@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N(C)Cc1ccco1	16381272	WNUVHCAPHDSJSJ-NWDGAFQWSA-N	314.407	0.745	0	40	DCAB	
CCn1cc(C2CCN([C@H](C)C(=O)NC(=O)NC)CC2)cn1	65458390	RAPDDLNKLULNDM-LLVKDONJSA-N	307.398	0.927	0	40	DCAB	
COc1ccnc(N2CCN(C(=O)C3(C)CCOCC3)CC2)n1	65615115	LAXNNRNZDAWREA-UHFFFAOYSA-N	320.393	0.951	0	40	DCAB	
CCn1cc(Br)cc1C(=O)NC[C@@](C)(O)C(=O)O	90276359	NBNZOLURMKAVCQ-LLVKDONJSA-N	319.155	0.836	0	40	DCAB	
Cc1nn(C)c(C)c1NC(=O)CN1C[C@@H](C(N)=O)CC[C@@H]1C	71799524	YCPSZTPTZZTJAU-CABZTGNLSA-N	307.398	0.561	0	40	DCAB	
NC(=O)[C@H]1CCN(C(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)C1	75123199	NYAHTWHWUIEFQW-LURJTMIESA-N	318.255	0.733	0	40	DCAB	
CC(C)c1nccn1[C@H]1CCCN(C(=O)Cn2cnnn2)C1	71870856	HOHLJASZISMTRG-LBPRGKRZSA-N	303.370	0.857	0	40	DCAB	
CCO[C@@H]1C[C@@H](NC(=O)c2ccc(=O)n(C)n2)[C@@]12CCCO2	95940074	BBKWTETXIGHLJN-JMSVASOKSA-N	307.350	0.237	0	40	DCAB	
O=C(CS(=O)(=O)c1ccccc1)N[C@@H]1CCCCNC1=O	40539966	UGVAEZGNBCMYEN-GFCCVEGCSA-N	310.375	0.245	0	40	DCAB	
O=C(CN1CCCC1=O)N1CCN(Cc2ccccc2)CC1	39385555	CQMUYWLKEOHLBQ-UHFFFAOYSA-N	301.390	0.953	0	40	DCAB	
CCN1CCN([C@@H]2CC(=O)N(c3ccccc3OC)C2=O)CC1	36633896	IEFQAGTWJCNUBK-CQSZACIVSA-N	317.389	0.965	0	40	DCAB	
O[C@]1(CNCCc2nc3c(s2)CCCC3)CNCCOC1	77424083	FZLHZRQTSVLELY-OAHLLOKOSA-N	311.451	0.505	0	40	DCAB	
CC(C)CC(=O)N1C[C@H]2C[C@H]3[C@](C1)(CN(C)S3(=O)=O)O2	96146075	MBADWLSIKQIFMP-NTZNESFSSA-N	302.396	0.046	0	40	DCAB	
O=C([C@@H]1CCOC1)N1Cc2nccn2C[C@H](CN2CCCC2)C1	96188397	OIPRKVSRLJUVCX-LSDHHAIUSA-N	318.421	0.974	0	40	DCAB	
Fc1cnc(N2CCn3c(CN4CCCC4)nnc3C2)nc1	96259846	XLDGLZCDFJOYCN-UHFFFAOYSA-N	303.345	0.823	0	40	DCAB	
Cn1cc(CN2CCCC23CCN(S(C)(=O)=O)CC3)cn1	96227990	PXTJWCAIFKINPP-UHFFFAOYSA-N	312.439	0.810	0	40	DCAB	
CN(C)CCN1CCO[C@H]2CN(C(=O)c3ccsc3)C[C@H]21	96054305	FOSPYGCFJNWSMQ-KGLIPLIRSA-N	309.435	0.835	0	40	DCAB	
CNC(=O)[C@@H]1COC[C@H]2CN(C(=O)c3ccc(OC)cc3)C[C@@H]12	96038603	QJPARGMETMEJST-BPLDGKMQSA-N	318.373	0.776	0	40	DCAB	
Cc1ccc(-n2nc(C(=O)NC(C)(CO)CO)cc2C)cc1	97098010	FCTNYMRUPACEBE-UHFFFAOYSA-N	303.362	0.962	0	40	DCAB	
Cc1ccc(-c2nn([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c(=S)o2)cc1	248059809	CWTKYAHLAKELJQ-LSCVPOLPSA-N	324.358	0.793	0	40	DCAB	
Cc1c(CCC(=O)N2CCOC[C@H]2c2ccn[nH]2)cnn1C	257303345	SGVJNZRFZWOEJR-AWEZNQCLSA-N	303.366	0.984	0	40	DCAB	
CN[C@@H]1CO[C@@H]2CCN(C(=O)c3cccn3C)C[C@@H]2C[C@@]1(C)O	257223379	DXBJNNVYHRUKJZ-DPAVQSFQSA-N	321.421	0.615	0	40	DCAB	
Nc1nccnc1C[C@@H]1CCCN(C(=O)C2CCNCC2)C1	257257100	KOCOXDIYEZDEQX-LBPRGKRZSA-N	303.410	0.840	0	40	DCAB	
CN1C[C@@H](C(=O)N2CCC(Oc3cccnc3)CC2)CC1=O	85557982	AIQUVXJLCRZKQD-LBPRGKRZSA-N	303.362	0.930	0	40	DCAB	
C[C@H]1OCCN(C(=O)Cn2ccc(C(F)(F)F)n2)[C@@H]1C(N)=O	285272256	HYVIPTZJEVEMAQ-XCBNKYQSSA-N	320.271	0.003	0	40	DCAB	
O=C1COC[C@H]([C@H](O)c2ccc(NC(=O)C3CCC3)cc2)N1	1772595159	ZCMMAEBNXMHGCX-UKRRQHHQSA-N	304.346	0.974	0	40	DCAB	
CCCNC(=O)NC(=O)Cn1nnc(-c2ccc(C)cc2)n1	5036340	GPTFKMPQSBTPCV-UHFFFAOYSA-N	302.338	0.884	0	40	DCAB	
COC(=O)[C@@H](NC(=O)[C@H]1CSC(C)(C)N1C=O)C(C)C	5381456	REFMFAGRJQJXGJ-ZJUUUORDSA-N	302.396	0.610	0	40	DCAB	biogenic
C[C@H](Cn1c(=O)oc2ccccc21)NC(=O)CCn1cnnn1	12142009	BCVJEWRVUFHMQW-SNVBAGLBSA-N	316.321	0.176	0	40	DCAB	
NS(=O)(=O)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1	13151703	YPFHKBFGEADHCD-VXGBXAGGSA-N	306.343	0.790	0	40	DCAB	
CCc1ccccc1S(=O)(=O)N1C[C@H]2C[C@H]1CS2(=O)=O	575608614	UYOHMYGKMGYWRF-NWDGAFQWSA-N	315.416	0.809	0	40	DCAB	
CN(C)c1ccc(N2CCN(c3ccn4nccc4n3)CC2)nn1	1889134411	DZPRRGIGKNMIDT-UHFFFAOYSA-N	324.392	0.912	0	40	DCAB	
O=C(N1CCOC[C@@]2(C[C@H](Cn3cnnc3)CO2)C1)C1(F)CC1	1565552662	ROMBLIMOZVKUAF-TZMCWYRMSA-N	324.356	0.414	0	40	DCAB	
CNC(=O)[C@]1(Nc2cccc(F)c2)CCN(C(=O)CN(C)C)C1	2055747454	AMLIUBMUXDURKD-INIZCTEOSA-N	322.384	0.516	0	40	DCAB	
Cc1noc(C)c1CC(=O)N1CCCN(CC(=O)N(C)C)CC1	40087864	HQDQMWPEJVYCAP-UHFFFAOYSA-N	322.409	0.456	0	40	DCAB	
CNC(=O)[C@@H](C)OC(=O)c1sccc1NS(C)(=O)=O	40138917	YHNWCXLOHMIASP-ZCFIWIBFSA-N	306.365	0.411	0	40	DCAB	
CCOc1cccc(N2CCN(C(=O)c3c[nH]nn3)CC2)n1	106836650	FBJCOQFIKMRUKC-UHFFFAOYSA-N	302.338	0.561	0	40	DCAB	
Cc1nnc([C@H](NS(=O)(=O)N2CCO[C@@H](C)C2)C(C)C)[nH]1	108458192	DDSKDAQSXWPODA-GXSJLCMTSA-N	317.415	0.365	0	40	DCAB	
CO[C@H](C)CCNC(=O)c1ccnc(N2CCN(C)CC2)c1	95395669	TXFGVHIRZLVLRB-CYBMUJFWSA-N	306.410	0.988	0	40	DCAB	
O=C1[C@H]2[C@@H]3C[C@H]([C@H](O)[C@H]3O)[C@@H]2C(=O)N1c1ccc(Cl)cc1	100927008	YVRFAOHIQMOIAQ-JIQZXMICSA-N	307.733	0.817	0	40	DCAB	
O[C@H](CNc1ccc2nncn2n1)CN1CCc2ccccc2C1	44978665	ZFTJYERATNCALL-OAHLLOKOSA-N	324.388	0.955	0	40	DCAB	
O=C(O)CN1C(=O)S[C@H](Nc2cccc(C(=O)O)c2)C1=O	2226972	GVBBTYSIKUUTOA-VIFPVBQESA-N	310.287	0.903	0	40	DCAB	
O=C(NCc1ccco1)NC[C@@H]1CCC[C@@]12NC(=O)NC2=O	95405187	USZLQXWLHUZDKG-LKFCYVNXSA-N	306.322	0.457	0	40	DCAB	
CC(C)[C@@H](C(=O)N1CCN(c2ncccn2)CC1)n1cncn1	65467483	NQVMOWASMSGZCS-ZDUSSCGKSA-N	315.381	0.614	0	40	DCAB	
O=C1NC(=O)C2(CCN(C(=O)[C@@H]3C[C@@H]3c3ccccc3)CC2)N1	65488012	VAMKNKSOHYFQME-CHWSQXEVSA-N	313.357	0.991	0	40	DCAB	
CCn1ccnc1CN1CCN(c2cc(C)nc(N)n2)CC1	69420638	LUDSGCGOKGWFBA-UHFFFAOYSA-N	301.398	0.906	0	40	DCAB	
Cc1cnn(C[C@@H]2CN(CC(=O)Nc3ccncc3)CCO2)c1	69560255	YQEUKIWXWQOSGC-HNNXBMFYSA-N	315.377	0.926	0	40	DCAB	
Cc1nc(C)n(C[C@H]2CCCN2C[C@H](O)CN2CCOCC2)n1	69705947	LPSVLSSURZZPFV-HZPDHXFCSA-N	323.441	0.052	0	40	DCAB	
CN(CC(=O)N1CCC[C@@H]1C(=O)OC(C)(C)C)S(C)(=O)=O	75094486	DODYQFHUUGSBBZ-SNVBAGLBSA-N	320.411	0.211	0	40	DCAB	
Cc1nc(CN2CCCN(S(=O)(=O)C3CC3)CC2)no1	173827111	NXEIVCNDADWRHZ-UHFFFAOYSA-N	300.384	0.378	0	40	DCAB	
Cc1cc(-c2ccncc2)nn1CCNS(=O)(=O)N(C)C	225577169	IOHSQRPYYDAYIT-UHFFFAOYSA-N	309.395	0.650	0	40	DCAB	
Cc1noc([C@H](C)N2CCN(CCN3CCCC3=O)CC2)n1	69385514	OFZCRCWHVFYFDJ-LBPRGKRZSA-N	307.398	0.679	0	40	DCAB	
O=C(CN1CCc2cncnc2C1)NC1CCN(C2CC2)CC1	69463913	SOLWQZMLLDWCOI-UHFFFAOYSA-N	315.421	0.578	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@]12CCCN(C(=O)c1ccnnc1)C2	96215156	DJUHUHLRHCXIOV-CQSZACIVSA-N	324.406	0.507	0	40	DCAB	
CN(C)CCN1CCO[C@H]2CN(C(=O)c3cccs3)C[C@H]21	96054312	ADVOTDPHSKDDTE-OLZOCXBDSA-N	309.435	0.835	0	40	DCAB	
COCCNC(=O)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2cnn(C)c2)O1	96041067	DVYQAVSNOMTAGM-RBSFLKMASA-N	322.409	0.305	0	40	DCAB	
CN(C)CCNC(=O)[C@H]1C[C@@]2(CO1)CN(C)c1ccccc12	96262823	GKQWKTVFGSJBKW-WBVHZDCISA-N	303.406	0.841	0	40	DCAB	
COCC(=O)N1CCO[C@]2(COCCN(c3cccnc3)C2)C1	96229467	RUNREQRYMQHQEZ-INIZCTEOSA-N	321.377	0.162	0	40	DCAB	
COc1ccc(N2CCC[C@H](C(=O)Nc3nc[nH]n3)C2)nn1	95479948	WHWBMBQLCBMBPK-VIFPVBQESA-N	303.326	0.458	0	40	DCAB	
CS(=O)(=O)N1CC[C@H](Cc2cncc(-c3ncco3)n2)C1	257205308	AYLITSBIIHRQBK-SNVBAGLBSA-N	308.363	0.956	0	40	DCAB	
O=C(N[C@@H]1CCCC[C@@H](N2CCOCC2)[C@@H]1O)c1ccncn1	257313026	UQRSYMCIIYKWQR-BPLDGKMQSA-N	320.393	0.211	0	40	DCAB	
CC(=O)N1CC[C@@H](Cc2nccnc2C(=O)N2CCOCC2)C1	257271153	MXCBQDPLUGSPPP-ZDUSSCGKSA-N	318.377	0.360	0	40	DCAB	
C[C@@H]1C[C@@H]1C(=O)N1CC2(C[C@@H](OCC(=O)N(C)C)CS2)C1	575403723	NFZOMUSHBGPQOI-UTUOFQBUSA-N	312.435	0.834	0	40	DCAB	
CC(=O)N1CCCC[C@@H]1CC(=O)N1CCN(C[C@@H](C)O)CC1	75603022	VIKVLTMTGDSQFW-UKRRQHHQSA-N	311.426	0.303	0	40	DCAB	
O=C([C@H]1CCCCO1)N1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1	1065990472	OGKZLXNHJDROBL-HZSPNIEDSA-N	302.378	0.940	0	40	DCAB	
C[C@]1(c2ccc(C(F)(F)F)cc2)NC(=O)N(CC(N)=O)C1=O	47360491	NIDDVQPYJVTKDB-GFCCVEGCSA-N	315.251	0.958	0	40	DCAB	
COc1ccc(OCC(=O)N2CCOC[C@H]2CN(C)C)cc1	85469950	CPOROEXISLRIRD-CYBMUJFWSA-N	308.378	0.863	0	40	DCAB	
COCCN1C[C@H](C(=O)N2CCC(c3nc[nH]n3)CC2)CC1=O	82982759	HOCOCRVANAHDGG-GFCCVEGCSA-N	321.381	0.006	0	40	DCAB	
O=C(Nc1ccn([C@@H]2CCNC2)n1)[C@@H]1C[C@@H]2CCCC[C@H]2N1	547691381	NTZJDDNDJDCIKZ-DGAVXFQQSA-N	303.410	1.277	0	40	DCAB	
O=C(NCCN1CCOCC1)[C@H]1CC(c2ccccc2O)=NO1	19347981	GTIIMKKOPYMICJ-OAHLLOKOSA-N	319.361	0.334	0	40	DCAB	
COCCNC(=O)N[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1	4373462	RKFVSPMLBLISDZ-LLVKDONJSA-N	307.350	0.746	0	40	DCAB	
CCOc1ccc(CC(=O)NC[C@@H]2COC[C@@H](O)[C@H]2O)cc1	643584948	AZABIUJXJCGQRO-XPKDYRNWSA-N	309.362	0.112	0	40	DCAB	
COC(=O)[C@H]1NN=C2C(=O)N(c3ccc(C)cc3C)C(=O)[C@@H]21	4380296	GULFTNZDMJNZDZ-JQWIXIFHSA-N	301.302	0.294	0	40	DCAB	
CC(=O)NCC(=O)N1CCC[C@](O)(COc2ccc(F)cc2)C1	2037905650	WGFAQRUZJHVPPB-MRXNPFEDSA-N	324.352	0.694	0	40	DCAB	
CO[C@H]1CCN(C(=O)CC2(O)CCC2)[C@H]1Cc1cnn(C)c1	1565551881	LQYXZIYBQKQTRP-KBPBESRZSA-N	307.394	0.884	0	40	DCAB	
O=C(NCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)N1CCCCC1	100296026	RDMAQNZCDUKLGY-XUXIUFHCSA-N	317.389	0.989	0	40	DCAB	aggregator
CCCn1nnnc1CN1CCC(C(=O)N2CCCC2)CC1	40479401	YCWZPSUCRQRFNM-UHFFFAOYSA-N	306.414	0.918	0	40	DCAB	
C[C@H](NC(=O)COC(=O)C1=NNC(=O)CC1)[C@@H]1C[C@H]2CC[C@H]1C2	102237473	GPXKVUZWIBVMRS-BJDJZHNGSA-N	321.377	0.737	0	40	DCAB	
CCOC(=O)N1CCN(Cn2nnc3ccccc3c2=O)CC1	21841850	IJEIKWQOIRNFQZ-UHFFFAOYSA-N	317.349	0.523	0	40	DCAB	
Cc1nnc(NC(=O)CCCN2C(=O)NC(C)(C)C2=O)s1	23625657	OSPDCRUIVSFJBW-UHFFFAOYSA-N	311.367	0.896	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=O)C2=Cc3ccccc3OC2)CC1	40480866	RZIAHOWQHAOIMC-UHFFFAOYSA-N	322.386	0.566	0	40	DCAB	
Nc1nc(N2CCN(C(=O)c3ccccc3)CC2)c2nc[nH]c2n1	31819217	HMVVGJJYIFDVMQ-UHFFFAOYSA-N	323.360	0.898	0	40	DCAB	
O=C(CN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O)NCc1ccco1	4537340	ZFVMRTPOFPUPHD-IOQCUFBNSA-N	302.330	0.927	0	40	DCAB	
CCN1C[C@@H](C(=O)N2CCN(c3nccs3)CC2)CC1=O	32301028	BTOAJRKUTNUGNK-NSHDSACASA-N	308.407	0.660	0	40	DCAB	
Cc1ccccc1OCC(=O)N1CCN(C(=O)CC(=O)O)CC1	2456330	GAEKZAUWJOOLKG-UHFFFAOYSA-N	320.345	0.519	0	40	DCAB	
CN1C(=O)C[C@@H](N(C)CC(=O)Nc2ccccc2Cl)C1=O	10168090	JBJNCQCIRVIUGT-LLVKDONJSA-N	309.753	0.968	0	40	DCAB	
COC(=O)C1=NN[C@@]2(C)C(=O)N(c3ccccc3F)C(=O)[C@@H]12	545919	WFVRFFIRAMABOE-YMTOWFKASA-N	305.265	0.206	0	40	DCAB	
CCS(=O)(=O)NCCNS(=O)(=O)c1cc(C)ccc1C	41627142	JEFGCDNRJUOGJK-UHFFFAOYSA-N	320.436	0.521	0	40	DCAB	
C[C@H]1CN(CCNS(=O)(=O)N2CCCCCC2)C[C@@H](C)O1	41892516	JERHQYPGHPSRQN-OKILXGFUSA-N	319.471	0.806	0	40	DCAB	
Cn1c(SCCn2cc(Br)cn2)n[nH]c1=O	69870485	FXGWNOSCWDMJFC-UHFFFAOYSA-N	304.173	0.860	0	40	DCAB	
O=C(NC[C@H]([C@@H]1CCOC1)N1CCOCC1)c1cccnc1	42394547	WYFCIRSYNQDMAA-HUUCEWRRSA-N	305.378	0.549	0	40	DCAB	
NC(=O)C1CCN(C(=O)NC[C@@H]2COc3ccccc3O2)CC1	26520193	NTKGTMWYETVYJH-GFCCVEGCSA-N	319.361	0.733	0	40	DCAB	
CCNC(=O)NC(=O)[C@H](C)N(C)CC(=O)Nc1ccc(O)cc1	58010936	JDDYUCXERLDODT-JTQLQIEISA-N	322.365	0.497	0	40	DCAB	
NC(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCN(C3CC3)C2)cc1	44935865	DVKWDFHYPXTUCR-NSHDSACASA-N	323.418	0.548	0	40	DCAB	
C[C@H](NC(=O)NCCNC(=O)C1CC1)C(=O)NCc1ccco1	58364033	SEJFCGAJJTYFBT-JTQLQIEISA-N	322.365	0.110	0	40	DCAB	
COc1ccc(CCNC(=O)[C@H](C)N2CC[C@H](C(N)=O)C2)cc1	48037737	KMYBPKHNDOFTBA-JSGCOSHPSA-N	319.405	0.550	0	40	DCAB	
CNC(=O)c1ccc(S(=O)(=O)N(C)CCC(=O)O)cc1	37932283	VBEOSBCVYCANOC-UHFFFAOYSA-N	300.336	0.141	0	40	DCAB	
CS(=O)(=O)NC[C@H]1CCCCN1C(=O)NCc1ccco1	48342026	HIWKEAWQUOOLGO-LLVKDONJSA-N	315.395	0.893	0	40	DCAB	
CCN1C(=O)[C@@H]2C(C(=O)c3ccc4ccccc4n3)=NN[C@H]2C1=O	5455887	PUPNBHXGDTUZEQ-TZMCWYRMSA-N	322.324	0.750	0	40	DCAB	
NC(=O)CNC(=O)c1ccc(I)c(F)c1	67246707	BJZYBUHEAIVYKW-UHFFFAOYSA-N	322.077	0.645	0	40	DCAB	
Cc1noc([C@@H](C)N2CCN(C[C@H](O)Cn3cccn3)CC2)n1	69697289	VZCLZHRWAZZPIE-OCCSQVGLSA-N	320.397	0.314	0	40	DCAB	
CCc1n[nH]c([C@@H]2CN(C(=O)c3ccn(C)c(=O)c3)CCO2)n1	83830022	QSQZIAPRQRKFBQ-NSHDSACASA-N	317.349	0.280	0	40	DCAB	
CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1CC(=O)N1CCNC1=O	89930501	WCCWTWTVZRPQAJ-QWHCGFSZSA-N	308.382	0.014	0	40	DCAB	
CC[C@@H]1CN2CCC[C@@H]2CN1S(=O)(=O)N1CCOC[C@@H]1C	76042595	SZZASPHXKVHGJS-BFHYXJOUSA-N	317.455	0.511	0	40	DCAB	
CCOC(=O)[C@]1(N)[C@H](c2ccc(OC)cc2)[C@@H]1S(C)(=O)=O	218070672	OXDQWDHQDGRIMI-DYEKYZERSA-N	313.375	0.466	0	40	DCAB	
COc1nn(C)cc1C(=O)NC[C@]1(O)CCOc2ccccc21	75158091	GDZPBOAMJFVGMW-MRXNPFEDSA-N	317.345	0.829	0	40	DCAB	
COC(=O)COc1ccc(S(=O)(=O)NC2CC2)cc1F	226687377	GQGIVJCULRAWQW-UHFFFAOYSA-N	303.311	0.818	0	40	DCAB	
COCCn1c2c(ccc1=O)C[C@H](NC[C@H]1CCOC1)CC2	96189683	OQALBXYGWDSOBY-UKRRQHHQSA-N	306.406	0.978	0	40	DCAB	
CCN1C[C@@H]2C[C@@H](O)CN2C2(C1)CN(C(=O)c1ccccc1)C2	514290303	WQKYSDLFBHNGFK-JKSUJKDBSA-N	315.417	0.652	0	40	DCAB	biogenic,in-vitro
CCN1CC2(C1)CN(C(=O)c1ccccc1)C[C@@H]1C[C@@H](O)CN12	514290250	VOZORVDGKVPIRT-JKSUJKDBSA-N	315.417	0.652	0	40	DCAB	biogenic,in-vitro
CCN1CCN(C)C(=O)C12CCN(c1ccc(C)nn1)CC2	96230247	IUIHFRFGJGCXCV-UHFFFAOYSA-N	303.410	0.918	0	40	DCAB	
O=C1CCCN1C[C@@H]1CO[C@@H]2CN(c3ncc(F)cn3)C[C@@H]21	247813170	CALKIOYGHYQUOF-RAIGVLPGSA-N	306.341	0.689	0	40	DCAB	
CCCS(=O)(=O)NC[C@]1(O)CCCN(c2ccccn2)C1	257228114	FSIPSSKJBIZKHH-CQSZACIVSA-N	313.423	0.742	0	40	DCAB	
O=C(C[C@@H]1C[C@H]2CN(C(=O)c3cc[nH]n3)C[C@H]2O1)NC1CC1	585109274	FWDRJOWPNDEAGU-XHVZSJERSA-N	304.350	0.308	0	40	DCAB	
O=C1CCN(CC(=O)N2CCC[C@H](c3nccs3)C2)C(=O)N1	72285105	DQNSDQBFAWLDNW-JTQLQIEISA-N	322.390	0.791	0	40	DCAB	
CCc1cc(C(=O)N[C@H]2CCCC[C@H]2n2cc(CO)nn2)n[nH]1	567008026	RTZBPMSBIQIGIK-GXTWGEPZSA-N	318.381	0.970	0	40	DCAB	
C[C@@H]1CS(=O)(=O)CCN1CC(=O)N1[C@H](C)CCC[C@H]1C	245339017	PYLNAPPSWBGXTA-JHJVBQTASA-N	302.440	0.895	0	40	DCAB	
CN1CC[C@H](N2CC(Cn3cc(Br)cn3)C2)C1=O	1889057316	QMQYJCYFVDBXAJ-NSHDSACASA-N	313.199	0.808	0	40	DCAB	
OCC(CO)(CO)Nc1ncc(-c2nc3ccccc3o2)cn1	5379987	YGTLLXHIFYDIHM-UHFFFAOYSA-N	316.317	0.412	0	40	DCAB	
O=C(NCCO)c1ccc2c(c1)OCCOCCOCCO2	5865525	OBQLPPZMEKDQHL-UHFFFAOYSA-N	311.334	0.213	0	40	DCAB	
CCC[C@H](O)C[C@@H]1C[C@H](O)C=C[C@@H](O)[C@@H](O)C(C)(C)C(=O)O1	585660728	SGGHIPLOACRCAZ-RYMFRWLXSA-N	316.394	0.518	0	40	DCAB	biogenic,in-vitro
CCn1nccc1C(=O)N1CC2(C[C@@H](NCCOC)CS2)C1	2056224675	PDMLWUSAOKVWAT-GFCCVEGCSA-N	324.450	0.839	0	40	DCAB	
CCOc1ccc(NC(=O)CN2CCN(CC)C(=O)C2=O)cc1	4326323	ASVNPJDJQWJOPI-UHFFFAOYSA-N	319.361	0.715	0	40	DCAB	
CC(=O)N[C@H](CCS(C)(=O)=O)C(=O)Nc1cccc(C)c1	4107516	XZPAYVFPBIHWBX-CYBMUJFWSA-N	312.391	0.873	0	40	DCAB	
COCCNC(=O)Cn1nnc(-c2ccc(OC)c(OC)c2)n1	4213644	RUHPPIFHIDRIAK-UHFFFAOYSA-N	321.337	0.120	0	40	DCAB	
CCOc1ccc(NC(=O)CN2C(=O)C(=O)N(C)C2=O)cc1	5629541	OIMLKYFEGKUAMW-UHFFFAOYSA-N	305.290	0.444	0	40	DCAB	
Cc1ccc(CC(=O)OCC(=O)N2CCC[C@H](C(N)=O)C2)cc1	7308572	NMFLPURAAMMPJL-AWEZNQCLSA-N	318.373	0.805	0	40	DCAB	
CC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(C)C	7425931	UCEIAVFKJHWJME-UHFFFAOYSA-N	310.379	0.760	0	40	DCAB	
CC(C)[C@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)O	9485610	MGOSDLIBQDESMR-ZDUSSCGKSA-N	303.318	0.691	0	40	DCAB	
COc1ccccc1[C@H](C)NC(=O)CC[C@@H]1NC(=O)NC1=O	10031300	DCWSSLXYXCCZCW-ONGXEEELSA-N	305.334	0.861	0	40	DCAB	
NC(=O)C1CCN([C@@H]2CC(=O)N(c3cccc(F)c3)C2=O)CC1	18249702	HDXHAEYBVYIETN-CYBMUJFWSA-N	319.336	0.655	0	40	DCAB	
CC(C)(C)C(=O)CSc1nnc(Cn2ccc(=O)[nH]c2=O)o1	21704311	QIIQHLDZDWAKBK-UHFFFAOYSA-N	324.362	0.675	0	40	DCAB	
CCN(CC(=O)NCCCOC)S(=O)(=O)c1ccccc1	39985286	QVCVKHRCQTZYDI-UHFFFAOYSA-N	314.407	0.850	0	40	DCAB	
CN(Cc1cnn(C)c1)C(=O)NCCN1CCCCCC1=O	44971566	WBJKBAWAZINDEF-UHFFFAOYSA-N	307.398	0.964	0	40	DCAB	
C[C@H]1CCC[C@H](C)C12NC(=O)N(CCS(C)(=O)=O)C2=O	49002098	RWOHTFNQMKMYRO-UWVGGRQHSA-N	302.396	0.778	0	40	DCAB	
CN(C)C(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O	58158201	GOJOBQUNYBHXIU-CYBMUJFWSA-N	314.345	0.719	0	40	DCAB	
CCOc1ccc(C(=O)N(CC)[C@H]2CC(=O)NC2=O)cc1OC	58248977	OZABIAWSTLIDRH-NSHDSACASA-N	320.345	0.971	0	40	DCAB	
CNC(=O)CN1CCN(C(=O)[C@H](C)Oc2ccc(C)cc2)CC1	60782660	OSFMKBWMNFKDFX-AWEZNQCLSA-N	319.405	0.653	0	40	DCAB	
CNC(=O)NC(=O)CN(C)Cc1nc(C)c2ccccc2n1	65614069	CFZGTPLKFIESKS-UHFFFAOYSA-N	301.350	0.826	0	40	DCAB	
COC[C@]1(C)NC(=O)N(CC(=O)N2CCCCCCC2)C1=O	66083122	UWZZSYGQVGPWCD-HNNXBMFYSA-N	311.382	0.736	0	40	DCAB	
C[C@H](C(=O)NCc1ccco1)N1CCO[C@H](Cn2cccn2)C1	69418513	FVURICPGMCLSMQ-HIFRSBDPSA-N	318.377	0.882	0	40	DCAB	
C[C@@H](NC(N)=O)C(=O)N1CCN(C(=O)CC2CCCCC2)CC1	71792354	LVGSKXDTGNWRNO-GFCCVEGCSA-N	324.425	0.684	0	40	DCAB	
CCOC(=O)N1CCN(C(=O)c2nccn3ccnc23)CC1	71921181	XFAVZLFPVAVMFW-UHFFFAOYSA-N	303.322	0.644	0	40	DCAB	
Cc1cnn(C[C@H]2CCCCN2CCCS(N)(=O)=O)c1	72253319	ORIHRPIZTNUMHZ-CYBMUJFWSA-N	300.428	0.725	0	40	DCAB	
Cc1nc(NC(=O)CN[C@@H]2CCc3ncnn3C2)sc1C	75603418	JOPGAOIBNUZWJQ-SNVBAGLBSA-N	306.395	0.895	0	40	DCAB	
Cc1nc(CN(C)[C@H]2CCN(Cc3nnnn3C3CC3)C2)no1	78891261	FJLWAEUPUXDTQA-LBPRGKRZSA-N	318.385	0.406	0	40	DCAB	
C[C@@H]1CN(CCN2C(=O)CNC2=O)CCN1c1nccs1	89939426	YYRVSEPITRZPCJ-SNVBAGLBSA-N	309.395	0.205	0	40	DCAB	
CCc1ccc(NC(=O)C(=O)NC2CCN(CCO)CC2)cc1	95400105	UZGDHTZFODWKBL-UHFFFAOYSA-N	319.405	0.760	0	40	DCAB	
O=C1CCCN1Cc1nnc2n1CCN(CC1CCOCC1)C2	96058909	WASNOFCCQYBZMI-UHFFFAOYSA-N	319.409	0.643	0	40	DCAB	
CN(C)S(=O)(=O)N1CCC2(CC1)C[C@@H](OCC1CC1)CO2	96106639	HDQLJXVIYXTPEU-CYBMUJFWSA-N	318.439	0.843	0	40	DCAB	
O=C(c1ccnnc1)N1CC[C@H]2[C@H]1CCN2c1nncs1	96184886	UQINSKVPVARWKY-MNOVXSKESA-N	302.363	0.822	0	40	DCAB	
Cn1ccnc1C(=O)N[C@H]1CN([C@@H]2CCOC2)[C@@H]2CCCO[C@H]12	96186887	UHFGZSZOUFWVAU-XJFOESAGSA-N	320.393	0.171	0	40	DCAB	
CN1[C@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@H]21	100024903	STECJAGHUSJQJN-OHHXCSOPSA-N	303.358	0.918	0	40	DCAB	in-vivo
CCCn1[nH]cc/c1=N\C(=O)COc1ccccc1C(N)=O	103243123	NEGLXIONEWGNHP-QGOAFFKASA-N	302.334	0.831	0	40	DCAB	
CC(C)C[C@H](NS(C)(=O)=O)C(=O)N1C[C@@H](C)O[C@H](C)C1	106551975	UNCHCBJAXKFYNN-UTUOFQBUSA-N	306.428	0.586	0	40	DCAB	
Cc1nc(CN2C[C@H](C(=O)N3CCCC3)[C@H]3OCC[C@H]32)c[nH]1	108525904	WQVGXCUMTAKIDG-RRFJBIMHSA-N	304.394	0.930	0	40	DCAB	
Cn1cc(C(=O)NCCN2CCOCC2)c(=O)c2ccccc21	138220249	SZPHLYKVRJVIGP-UHFFFAOYSA-N	315.373	0.601	0	40	DCAB	
COCCNC(=O)Cn1cc(COc2ccccc2F)nn1	227167991	FIESOLVOQJTYOC-UHFFFAOYSA-N	308.313	0.759	0	40	DCAB	
CCN1C(=O)CCc2cc(S(=O)(=O)NCCOC)ccc21	252503717	VGAAMYXGYBFFJT-UHFFFAOYSA-N	312.391	0.910	0	40	DCAB	
Cc1nc(O)cc([C@H]2COCCN2C(=O)c2cncnc2C)n1	257239124	HOBCKRBTMVKUMH-CYBMUJFWSA-N	315.333	0.803	0	40	DCAB	
CC(=O)N1CCC(O)(CN2CCOC[C@H]2c2nc(C)c[nH]2)CC1	257333804	YDCSEFBVZXFKJU-AWEZNQCLSA-N	322.409	0.465	0	40	DCAB	
CC1(C)C(=O)NC(=O)N1CC(=O)NCc1cccc(C(=O)O)c1	521364871	RPWJVKQSNYCZDT-UHFFFAOYSA-N	319.317	0.331	0	40	DCAB	
CNC(=O)C[C@@]1(COC)CN(Cc2ccnc(C)n2)CCO1	585275669	HVZLSIRDCLZWFK-HNNXBMFYSA-N	308.382	0.139	0	40	DCAB	
O=C1C[C@]2(CCN(C(=O)C3(F)CC3)C2)CN1c1cncnc1	1565552772	XBUYHINOMAJVBV-AWEZNQCLSA-N	304.325	0.934	0	40	DCAB	
O=C([C@H]1CN(Cc2nnc3n2CCC3)CCO1)N1CCCC1	1889101429	VMHMRLXWEOOYFI-GFCCVEGCSA-N	305.382	0.048	0	40	DCAB	
Cc1cnn(CCN2CCN(c3nccc(N(C)C)n3)CC2)c1	2086882979	JKSUDRPDRVONCS-UHFFFAOYSA-N	315.425	0.870	0	40	DCAB	
Fc1cccnc1N1C[C@@H]2CN(CCn3ccnn3)C[C@@H]2C1	2086939549	CLOZYAWEWYDDBH-BETUJISGSA-N	302.357	0.880	0	40	DCAB	
Cc1cc(N2CCN(c3ccc4nncn4n3)CC2)nc(C)n1	108947057	KXYVKKMKSMVGKC-UHFFFAOYSA-N	310.365	0.858	0	40	DCAB	
C[C@H]1COCCN1C(=O)NC1CCN(c2ncccn2)CC1	45710572	PVZWXWNJXAIIQD-LBPRGKRZSA-N	305.382	0.876	0	40	DCAB	
Cc1cc(NC(=O)C(=O)NCc2ccc3c(c2)OCO3)no1	9135156	FZESCVYGVWPIAQ-UHFFFAOYSA-N	303.274	0.967	0	40	DCAB	
C[C@H]1C[C@H](OC(=O)c2cccc(NS(C)(=O)=O)c2)C(=O)O1	32736395	JGAJWDZBQGHALH-KWQFWETISA-N	313.331	0.919	0	40	DCAB	
CS(=O)(=O)Nc1ccc(NC(=O)CCn2cncn2)cc1	23487438	FGJFALCRTJEGOM-UHFFFAOYSA-N	309.351	0.678	0	40	DCAB	
COCCCNC(=O)[C@@H](C)N1CCN(c2cnccn2)CC1	42633341	XTJJVGHARBDWRS-CYBMUJFWSA-N	307.398	0.140	0	40	DCAB	
CN1CCN(C(=O)CCc2nc3ccccc3c(=O)[nH]2)CC1	25461250	RXDJEWSQRIMMOI-UHFFFAOYSA-N	300.362	0.630	0	40	DCAB	
O=C(Nc1nnc2ccccn12)c1cnc2ccccn2c1=O	48163702	WNAIXNNRNPTOBC-UHFFFAOYSA-N	306.285	0.990	0	40	DCAB	
C[C@H]1CCCCN1C(=O)Cn1c(-c2ncccn2)noc1=O	58292996	UTFWMXCRKUEKHK-JTQLQIEISA-N	303.322	0.694	0	40	DCAB	
CN(CCc1cccs1)CC(=O)N[C@H]1CCS(=O)(=O)C1	58304825	UZVXWZYYDSVRGI-NSHDSACASA-N	316.448	0.526	0	40	DCAB	
CCN1CCN(CC(=O)N[C@@H]2CCc3ccccc32)C(=O)C1=O	48309848	RPXAEUXAJBWIHE-CQSZACIVSA-N	315.373	0.481	0	40	DCAB	
Cn1cnc2c1CCN(Cc1cccc(OCC(N)=O)c1)C2	69464362	OQVXGWYBTHYJER-UHFFFAOYSA-N	300.362	0.843	0	40	DCAB	
CC(=O)NCCNC(=O)C1CCN(c2nc(C)cs2)CC1	65412457	GKGKYNNSDVBFJF-UHFFFAOYSA-N	310.423	0.920	0	40	DCAB	
O=C(CN1CCN(C[C@@H](O)c2ccccc2)CC1)N1CCC1	69666964	PUKCSNGTVKKNMA-MRXNPFEDSA-N	303.406	0.570	0	40	DCAB	
CC(=O)N1CCC(C(=O)N2CCC[C@H](n3cncn3)C2)CC1	72272250	SKNUNSXQWIYGGV-AWEZNQCLSA-N	305.382	0.700	0	40	DCAB	
C[C@@H](COCc1ccccc1)C(=O)N1CCN(CCO)CC1	75572791	SWDNIHMLQPHPSD-HNNXBMFYSA-N	306.406	0.976	0	40	DCAB	
C[C@@H](C(=O)NCC1CCCCC1)S(=O)(=O)c1nc[nH]n1	86169896	UDYMWIOQEODCLL-VIFPVBQESA-N	300.384	0.663	0	40	DCAB	
Cc1nc(C(=O)N2CCC(C)(c3[nH]ncc3C(N)=O)CC2)co1	72388913	FNAMEDZIQUKWKM-UHFFFAOYSA-N	317.349	0.999	0	40	DCAB	
CCCNc1ccc(C(=O)O)cc1S(=O)(=O)NCCCO	217460196	SRBNCMWEJTUIOJ-UHFFFAOYSA-N	316.379	0.867	0	40	DCAB	
O=C(COCC1CC1)NCCCN1C(=O)NC2(CCCC2)C1=O	60613941	YJMDWSPTAKSNJU-UHFFFAOYSA-N	323.393	0.784	0	40	DCAB	
C[C@]1(C(N)=O)CN(S(=O)(=O)c2ccc(Cl)cc2)CCO1	72379504	DCLYFTGRYANGQK-GFCCVEGCSA-N	318.782	0.605	0	40	DCAB	
CCS(=O)(=O)N(C)CC(=O)N(C)c1ccc(OC)cc1	225958324	OKVKRPMVHALMDE-UHFFFAOYSA-N	300.380	0.940	0	40	DCAB	
CCN1CCN(C)C2(CCN(Cc3cncn3C)CC2)C1=O	96230034	GKRNEJAOCAFTBV-UHFFFAOYSA-N	305.426	0.549	0	40	DCAB	
COCCN1CC2(CCN(C(=O)c3ccccn3)CC2)C1=O	96202845	RYYIUPNEILXEHA-UHFFFAOYSA-N	303.362	0.793	0	40	DCAB	
Cc1cc(C(=O)N2C[C@@H]3COC[C@]3(CN3CCOCC3)C2)on1	96110963	DCQWPUWFLRGOOX-CJNGLKHVSA-N	321.377	0.404	0	40	DCAB	
Cc1ccc(N2C[C@@H]3COC[C@]3(CNC(=O)C3CC3)C2)nn1	96209674	NAVGKLQWBSNGIC-CJNGLKHVSA-N	302.378	0.764	0	40	DCAB	
CN1CCN(c2ncnc3c2CCN(C(=O)C2CC2)CC3)CC1	96187690	QUSDQYIGIMPJHI-UHFFFAOYSA-N	315.421	0.566	0	40	DCAB	
CC(C)N1CCOC[C@@]2(CN(C(=O)c3cnccn3)CCO2)C1	96049752	YSXHRBIJKGSRSF-INIZCTEOSA-N	320.393	0.428	0	40	DCAB	
COc1cc(N2CC[C@H]3OCC[C@@H](C(=O)N(C)C)[C@H]3C2)ncn1	96043418	RPCAOEKBXSMZLA-JHJVBQTASA-N	320.393	0.805	0	40	DCAB	
CCS(=O)(=O)N1CCC(C(=O)Nc2cc(C)n[nH]2)CC1	49486328	DGGBAAUTOZBPIA-UHFFFAOYSA-N	300.384	0.718	0	40	DCAB	
CCOC[C@@H]1CCS(=O)(=O)C12CN(C(=O)c1cocn1)C2	253386537	XCGKHZWCWKUVRA-JTQLQIEISA-N	314.363	0.340	0	40	DCAB	
O=C(CS(=O)(=O)C1CCCC1)N1CC[C@@](F)(C(=O)O)C1	262883647	ZIERXSCHSISBNS-LBPRGKRZSA-N	307.343	0.369	0	40	DCAB	
CCCC(=O)N1CC2(C[C@@H](OCC(=O)N(C)C)CS2)C1	575404248	RCTVNISMLOENAR-LLVKDONJSA-N	300.424	0.978	0	40	DCAB	
COc1ccc(CCC(=O)N2CC(N3C(=O)CNC3=O)C2)cc1	585146975	BKFDOXBPGLMYDW-UHFFFAOYSA-N	317.345	0.390	0	40	DCAB	
CCCn1c(=O)n(C[C@H](O)CN2CCOCC2)c2ccccc21	44345887	YTYLUEBXCWAVRG-CQSZACIVSA-N	319.405	0.906	0	40	DCAB	
Cc1n[nH]c([C@@H]2CN(C(=O)Cc3c(C)noc3C)CCO2)n1	76045734	DWRWDMZKUBNOOS-LBPRGKRZSA-N	305.338	0.861	0	40	DCAB	
NCC1(O)CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	19680688	BIJWPVHLBCAYBJ-UHFFFAOYSA-N	310.828	0.876	0	40	DCAB	
O=C(NCCCO)c1ncn2c1CC[C@H](C(=O)NC1CCC1)C2	2055718053	YHGRWSWQJGMAGV-NSHDSACASA-N	320.393	0.226	0	40	DCAB	
CN(C)C(=O)C1(n2cccn2)CCN(Cc2cnn(C)c2)CC1	2055772738	VTRKJXJATLJXAJ-UHFFFAOYSA-N	316.409	0.696	0	40	DCAB	
Cc1ccccc1[C@H]1NC(=O)NC2=C1C(=O)N(C[C@H](C)O)C2	12346012	YKGXZKRVJOOGKN-IINYFYTJSA-N	301.346	0.826	0	40	DCAB	
CCN(CC)C(=O)c1c(C(=O)OC)c(C)n(NC(N)=O)c1C	1591310	XFELLSFMMGTZNC-UHFFFAOYSA-N	310.354	0.996	0	40	DCAB	
COCCn1nc(C(=O)N[C@H](C)c2ccccn2)ccc1=O	28783449	FYZNUWSGMZOJRT-LLVKDONJSA-N	302.334	0.776	0	40	DCAB	
COc1nc(NC(C)(C)C)nc(Oc2ccc(=O)n(C)n2)n1	3646806	DBDJBYXEWXKSEH-UHFFFAOYSA-N	306.326	0.977	0	40	DCAB	
O=C(NCCCn1cccn1)c1cnc2n(c1=O)CCS2	40512887	GDALJJSNROTUJR-UHFFFAOYSA-N	305.363	0.366	0	40	DCAB	
O=C(CN1CCNC1=O)N1CCC[C@H](OCc2ccccn2)C1	20668355	HOBMBLKRTMQDHE-AWEZNQCLSA-N	318.377	0.614	0	40	DCAB	
O=C(NCC1CC1)[C@H]1CCCN(c2ccc3nnnn3n2)C1	52360014	JNQGOHWCVVMIJM-NSHDSACASA-N	301.354	0.262	0	40	DCAB	
O=C(O)c1ccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1	11755498	VOGQTOLEXZHGSD-SNVBAGLBSA-N	304.345	0.346	0	40	DCAB	
NC(=O)[C@@H]1CCCN(C(=S)NC(=O)/C=C/c2ccco2)C1	2747160	QIGMJANIZCOVQK-BRAIEQGRSA-N	307.375	0.891	0	40	DCAB	
CCn1cc(CN2CCCN(C(=O)[C@H]3CCOC3)CC2)cn1	69459876	PGSNCXPCZRJHPQ-HNNXBMFYSA-N	306.410	0.974	0	40	DCAB	
CCN1C[C@@H](C(=O)Nc2ccc(OC)cc2C(=O)NC)CC1=O	69599658	OUFUQZDYFSDTPO-JTQLQIEISA-N	319.361	0.862	0	40	DCAB	
CC(CN(C)CC(=O)NC(C)C)CN(C)CC(=O)NC(C)C	69658527	DXRBBHSTTUSXID-UHFFFAOYSA-N	314.474	0.535	0	40	DCAB	
CN(C)CCNC(=O)C1CCN(c2ncnc3nc[nH]c23)CC1	9060458	AZNGMKHROJVXND-UHFFFAOYSA-N	317.397	0.247	0	40	DCAB	
CC[C@H]1CCCCN1C(=O)CN1CCn2c(nn(C)c2=O)C1	90680454	KROCCJUACIVELO-LBPRGKRZSA-N	307.398	0.189	0	40	DCAB	
CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc[nH]c1=O	8132423	RGINLJKLXROPOL-UHFFFAOYSA-N	310.313	0.884	0	40	DCAB	
CCn1nccc1CNC(=O)c1cnc2sccn2c1=O	28233342	MKXFVBDGZJFDAI-UHFFFAOYSA-N	303.347	0.902	0	40	DCAB	
CCOC1CCN(C(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)CC1	71820681	XKMALWCXBLYVPI-UHFFFAOYSA-N	309.366	0.332	0	40	DCAB	
CCOC[C@@H](O)CN1CCN(C(=O)c2c(C)noc2C)CC1	72269660	OMINJDOPLSSEPQ-ZDUSSCGKSA-N	311.382	0.447	0	40	DCAB	
Cc1cc(C)n(C(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)n1	72265077	CYXONQHQUVKKSL-UHFFFAOYSA-N	313.317	0.134	0	40	DCAB	
CCc1nnc2n1CCN(CC(=O)Nc1nnc(C)s1)C2	75604353	QKYDXSORPZEFMD-UHFFFAOYSA-N	307.383	0.455	0	40	DCAB	
CN1CC[C@@H](NS(=O)(=O)N2CCC[C@@H]2c2ccco2)C1=O	78880999	OJEXERYTHMIPRI-GHMZBOCLSA-N	313.379	0.482	0	40	DCAB	
C[C@@H](C(=O)N1C[C@@H]2C[C@H](C1)CN1C(=O)CCC[C@@H]21)n1cnnn1	524731060	IZGSTJHBTCGFFW-RNJOBUHISA-N	318.381	0.094	0	40	DCAB	biogenic
COC(=O)CCNC(=O)Cn1c(=O)c(C)nc2ccccc21	72404947	BAZFJTMUJFBKNI-UHFFFAOYSA-N	303.318	0.384	0	40	DCAB	
CNC(=O)[C@H]1CN(C(=O)Cc2c[nH]c3ccccc23)CCN1C	72350953	SZWRFQULTMDURJ-OAHLLOKOSA-N	314.389	0.599	0	40	DCAB	
O=C(c1ccc(=O)[nH]c1)N1CCC(Oc2cnccn2)CC1	90677849	TUXLSTRBEJPFIN-UHFFFAOYSA-N	300.318	0.849	0	40	DCAB	
CCS(=O)(=O)NC1CCN(c2ncnc3c2cnn3C)CC1	97123750	PWVDWBVQSCSWJR-UHFFFAOYSA-N	324.410	0.271	0	40	DCAB	
Cn1cc(N2C(=O)C[C@@H]3[C@@H]2CCN3S(=O)(=O)C2CC2)cn1	96063927	WOHWDFQTKIEJKL-NWDGAFQWSA-N	310.379	0.092	0	40	DCAB	
O=C(NC1CCC1)[C@@H]1C[C@@]12CCN(C(=O)c1ccnnc1)C2	96075906	AMDRIKCRCPFIQB-XJKSGUPXSA-N	300.362	0.998	0	40	DCAB	
CNC(=O)c1cccc([C@@H]2CNCCN2Cc2cnccn2)c1	257251499	JQZWOUMXIRTJTN-INIZCTEOSA-N	311.389	0.983	0	40	DCAB	
Cc1cncc([C@H]2CCCN(C(=O)Cn3cccnc3=O)C2)n1	257319281	VRSGATUKGVYMNB-ZDUSSCGKSA-N	313.361	0.748	0	40	DCAB	
Cc1cccnc1C(=O)N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O	257339955	ZDXFAZVCQPFTLW-UMVBOHGHSA-N	305.378	0.344	0	40	DCAB	
O=C1CCCN1CCN1CCS(=O)(=O)[C@H]2CCCC[C@@H]21	89818771	CHIDPUWZXUMZMQ-STQMWFEESA-N	300.424	0.650	0	40	DCAB	
COCCNC(=O)CN(c1ccccc1)S(=O)(=O)N(C)C	16163177	OKUXZJDURARAAY-UHFFFAOYSA-N	315.395	0.062	0	40	DCAB	
NC(=O)c1ccc(COC(=O)CNC(=O)c2ccco2)cc1	16763815	FNPOWGXQPVCWOZ-UHFFFAOYSA-N	302.286	0.852	0	40	DCAB	
Cc1nn(C)c(C)c1NC(=O)Cn1c(=O)n(C)c2ncccc21	19577832	QFZHHUZPNWYTEO-UHFFFAOYSA-N	314.349	0.724	0	40	DCAB	
O=c1c2cc(Cl)ccc2ncn1C[C@H](O)CN1CCOCC1	28689996	LVJMEBQYFZYDAZ-GFCCVEGCSA-N	323.780	0.743	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1C(N)=O	37419994	VHNACGRRFBFEOA-NSHDSACASA-N	312.347	0.332	0	40	DCAB	
Cc1cnn(CCN2CCN(c3cc(N(C)C)ncn3)CC2)c1	2086882975	IZYIKFCEPOVQCE-UHFFFAOYSA-N	315.425	0.870	0	40	DCAB	
C[C@H](O)CN1CC2=C(C1=O)[C@@H](c1ccc(O)cc1)NC(=O)N2C	36678970	YFSXWBCDCBYPRM-LKFCYVNXSA-N	317.345	0.565	0	40	DCAB	
COc1ccccc1CNC(=O)COC(=O)c1cnccn1	3235121	RIEDAUIACYAOSU-UHFFFAOYSA-N	301.302	0.958	0	40	DCAB	
COC(=O)C[C@H]1C(=O)NCCN1C(=O)c1ccc(OC)cc1	3306980	YJCLWSKOKBJEGH-LBPRGKRZSA-N	306.318	0.199	0	40	DCAB	
COC(=O)C1=NN[C@]2(C)C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12	4371185	JAEWCSWZEVATSH-OTYXRUKQSA-N	305.265	0.206	0	40	DCAB	
CCCCn1c(N)c(N(CCOC)C(=O)C2CC2)c(=O)[nH]c1=O	8230539	OAWGYNKGJADIFD-UHFFFAOYSA-N	324.381	0.308	0	40	DCAB	
COC(=O)c1cc(CNc2ccc3nnnn3n2)ccc1OC	12904168	TYSNOYMPBPFHFW-UHFFFAOYSA-N	314.305	0.927	0	40	DCAB	
CCn1nnc2c(SCC(=O)NC[C@@H]3CCCO3)ncnc21	13532209	PKRLWLKPOGPFNU-VIFPVBQESA-N	322.394	0.629	0	40	DCAB	
CCOCCOCCN1CNc2[nH]c(=S)[nH]c(=O)c2C1	17013808	ZCGLAABVNSWFNX-UHFFFAOYSA-N	300.384	0.671	0	40	DCAB	
CN(C)c1nc([C@@H]2CCN(C(=O)C[C@H]3CCCO3)C2)cc(=O)[nH]1	19585127	DQMIRAYTEJKRPP-VXGBXAGGSA-N	320.393	0.721	0	40	DCAB	
CCOCCCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C	19936591	LKEDCRHUTPOGCK-UHFFFAOYSA-N	314.363	0.836	0	40	DCAB	
Cc1ccc(-c2cc(=O)[nH]c(N3CCN(CCO)CC3)n2)cc1	22239204	DLUVMOOBZPAICQ-UHFFFAOYSA-N	314.389	0.860	0	40	DCAB	
O=C1C(=O)N(CN2CCN(c3ncccn3)CC2)c2ccccc21	24013462	RVGFMKIAYHMCIW-UHFFFAOYSA-N	323.356	0.786	0	40	DCAB	
Cc1sc(C(N)=O)cc1S(=O)(=O)N1CCN(C)CC1	35784215	WQCIQUKNFPSDLG-UHFFFAOYSA-N	303.409	0.092	0	40	DCAB	
Cn1cc(NS(=O)(=O)c2cccc(C(=O)O)c2)ccc1=O	37789814	VGRBBQJQRPBHHY-UHFFFAOYSA-N	308.315	0.884	0	40	DCAB	
O=C(O)CNC(=O)CNC(=O)Cn1ccc2ccc(Cl)cc21	40309739	PDSMIVLVKOLJLU-UHFFFAOYSA-N	323.736	0.612	0	40	DCAB	biogenic
C[C@H](NC(=O)C1CC1)C(=O)N1CCN(c2ncccn2)CC1	40511870	ODKGSQYCDDUHBR-NSHDSACASA-N	303.366	0.040	0	40	DCAB	
C[C@@H](C(=O)NCc1ccnc(-n2cccn2)c1)S(C)(=O)=O	40540836	CGEBRGFZUQKYTF-JTQLQIEISA-N	308.363	0.317	0	40	DCAB	
CCCn1nc(C(=O)N2CCC[C@@H]2C(=O)N(C)C)ccc1=O	42008979	HULVFBQLQGNUAR-GFCCVEGCSA-N	306.366	0.346	0	40	DCAB	
CN1CC[C@@H](C(=O)N2CCN(Cc3ccncc3)CC2)CC1=O	44381947	VBFVROUGCBVOBL-OAHLLOKOSA-N	316.405	0.594	0	40	DCAB	
C[C@@H]1C[C@@H](C)CN(CCNC(=O)N[C@@H]2CCS(=O)(=O)C2)C1	47595743	YXQXCMVCSGFHPF-JHJVBQTASA-N	317.455	0.451	0	40	DCAB	
CN(Cc1nc(N)cc(=O)[nH]1)S(=O)(=O)c1ccc(F)cc1	49468834	YHNQLKNACCILRX-UHFFFAOYSA-N	312.326	0.312	0	40	DCAB	
C[C@H](C(=O)N[C@H]1CCN(c2ccccc2)C1=O)S(C)(=O)=O	68201899	RHEYKRSLWXTSDY-PWSUYJOCSA-N	310.375	0.341	0	40	DCAB	
COC[C@@H](C)NC(=O)[C@H](C)NS(=O)(=O)c1ccccc1	69006248	ZKSIMSPEEJKERU-MNOVXSKESA-N	300.380	0.505	0	40	DCAB	
Cc1nc(CN2CCN(C[C@H](O)Cn3cccn3)CC2)oc1C	69654070	WHRJMBJJWAGNLX-HNNXBMFYSA-N	319.409	0.667	0	40	DCAB	
C[C@@H](CNC(=O)N[C@H](C)C(=O)N1CCCC1)N1CCOCC1	70018888	VGZXUBOQIBZBAD-QWHCGFSZSA-N	312.414	0.017	0	40	DCAB	
CNC[C@H]1CCN(S(=O)(=O)c2ccc(C(=O)NC)cc2)C1	71144815	GHXHAXBJOGYPFM-LLVKDONJSA-N	311.407	0.276	0	40	DCAB	
C[C@@H]1CN(C(=O)C[C@H]2NC(=O)NC2=O)C[C@H](c2ccccc2)O1	71827200	LSMAAKRNNQUPOS-RAIGVLPGSA-N	317.345	0.573	0	40	DCAB	
c1coc(-c2noc(CN3CCO[C@@H](Cn4cncn4)C3)n2)c1	71876575	TWZSYBKWWXRVMK-LLVKDONJSA-N	316.321	0.822	0	40	DCAB	
O=C([C@@H]1COCCO1)N(CCN1CCOCC1)c1ccccc1	72069147	VAROMFQOBIWHMN-INIZCTEOSA-N	320.389	0.767	0	40	DCAB	
CC(=O)N1CCN(C(=O)Cc2ccccc2)[C@H](C(=O)N(C)C)C1	72365957	ZVIOIJBGOBHVMI-HNNXBMFYSA-N	317.389	0.377	0	40	DCAB	
CCCS(=O)(=O)CC(=O)NCc1c(C)cc(C)[nH]c1=O	75122600	CCHRGXIOXVYAMJ-UHFFFAOYSA-N	300.380	0.433	0	40	DCAB	
COC(=O)N1CCN(C(=O)c2cccc3c2OCC(=O)N3)CC1	78499328	CDONHZVXWKCPFA-UHFFFAOYSA-N	319.317	0.542	0	40	DCAB	
O=C1NCC[C@H]1N1CCN(c2nccc(C(F)(F)F)n2)CC1	84614896	HZJPSPGDYMXDNH-SECBINFHSA-N	315.299	0.506	0	40	DCAB	
CCn1cc2c(n1)CN(C(=O)CS(C)(=O)=O)C[C@H]2COC	96045209	IDRGAXULMKXSRU-JTQLQIEISA-N	315.395	0.020	0	40	DCAB	
CO[C@@H]1CCN(C(=O)c2cnccn2)[C@H]1Cc1cnn(C)c1	96200198	SKYNXXVFYABBJD-UONOGXRCSA-N	301.350	0.682	0	40	DCAB	
CCCS(=O)(=O)N1CC[C@@H]2CN(C(C)=O)CCO[C@@H]2C1	96249863	JUUAZHJPCAPEQW-CHWSQXEVSA-N	304.412	0.295	0	40	DCAB	
Cn1cc(C2CCN(Cc3cc(=O)n(C)c(=O)n3C)CC2)cn1	97203220	NFVPHTLVZVSLRV-UHFFFAOYSA-N	317.393	0.197	0	40	DCAB	
CCN(C(=O)CCc1ccc2c(c1)OCO2)[C@@H]1CC(=O)NC1=O	103399407	VLUOBEDZPPVQLY-LLVKDONJSA-N	318.329	0.612	0	40	DCAB	
CN(C)S(=O)(=O)NCc1nnc2c(C(F)(F)F)cccn12	225809666	QZUFGHAYLUHUSP-UHFFFAOYSA-N	323.300	0.644	0	40	DCAB	
COc1ccc(NC(=O)[C@]23C[C@@H]2CN(C)S3(=O)=O)c(C)c1	225947824	VZXSEKKPLULHSV-YGRLFVJLSA-N	310.375	0.976	0	40	DCAB	
O=C(NCCn1c(O)nc2ccsc2c1=O)[C@@H]1CCOC1	238819922	CJYPFHUKTTXOAN-MRVPVSSYSA-N	309.347	0.316	0	40	DCAB	
CCOC(=O)[C@]1(N)[C@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)CC	242648720	RECZXNBGLUZFFH-BZPMIXESSA-N	315.366	0.987	0	40	DCAB	
CC(C)NC(=O)c1cn2c(n1)[C@H](C)N(S(C)(=O)=O)CC2	248014295	SIUGJCHGDIBSFK-VIFPVBQESA-N	300.384	0.358	0	40	DCAB	
COc1cc(CCC(=O)N2CC[C@H](O)[C@]3(CCCO3)C2)on1	257245422	IPKLAYASMUFERW-WFASDCNBSA-N	310.350	0.758	0	40	DCAB	
O=C(CN1CCCCCC1=O)N[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O	257283317	OXTRLTRRMUZRTL-CKEIUWERSA-N	323.437	0.493	0	40	DCAB	
Cn1ccnc1CN1C[C@@H](O)[C@H](Oc2ccc(C(=O)O)cc2)C1	257296819	REMVZYYWNUVCLD-ZIAGYGMSSA-N	317.345	0.742	0	40	DCAB	
Nc1nccnc1[C@@H]1CN(C(=O)CCc2cccnc2)CCO1	257312581	UOPIRHJGWWRIHS-ZDUSSCGKSA-N	313.361	0.987	0	40	DCAB	
Cc1cc(OC2CCN(C(=O)c3cn(C)nn3)CC2)nc(C)n1	390826861	QIZSPLRXIYNUTP-UHFFFAOYSA-N	316.365	0.906	0	40	DCAB	
Cn1c(NC(=O)c2ccc(-n3cnnc3)cc2)nnc1C1CC1	585113337	QBVFZMIWRVSTEP-UHFFFAOYSA-N	309.333	1.526	0	40	DCAB	
Cn1cc(C(=O)N2CCOC[C@@H](Cc3cncnc3)C2)cn1	607855163	SBAFHKOJZVLHHO-ZDUSSCGKSA-N	301.350	0.541	0	40	DCAB	
COc1ccc(S(=O)(=O)NCCCN2CCCC2=O)cc1	3227888	APQNFFGHHMFEHF-UHFFFAOYSA-N	312.391	0.986	0	40	DCAB	
CS(=O)(=O)N(CC(=O)NC[C@@H]1CCCO1)C1CCCCC1	574926	DYHSEVVZSMYPEA-ZDUSSCGKSA-N	318.439	0.876	0	40	DCAB	
CNC(=O)[C@H](C)NC(=O)CN1C[C@H](c2ccccc2)CC1=O	4017574	GTMSYJWCQWBIOB-WCQYABFASA-N	303.362	0.253	0	40	DCAB	
C[C@@H]1CN([C@H](C)CNC(=O)NCCCn2cncn2)C[C@@H](C)O1	107573956	AAAGFCYPKRKQSP-MGPQQGTHSA-N	324.429	0.465	0	40	DCAB	
O=C1c2ccccc2C(=O)N1[C@H]1C(=O)N2CCS[C@@]12C(=O)O	6476143	YYHOFRYMSLNZGT-LKFCYVNXSA-N	318.310	0.021	0	40	DCAB	
CNC(=O)NC(=O)CCN(C)Cc1nc2ccccc2c(=O)[nH]1	44907416	RIJDMTQJQBMZQU-UHFFFAOYSA-N	317.349	0.201	0	40	DCAB	
Cc1nn(CCO)cc1CCCNC[C@H]1CNc2ccnn2C1	58331918	BTHOCCRHWFDHAV-AWEZNQCLSA-N	318.425	0.644	0	40	DCAB	
CCCc1cc(C(=O)N2CCN(CC(=O)O)C(=O)[C@@H]2C)[nH]n1	55576479	FLIAEKCMBVTBJM-VIFPVBQESA-N	308.338	0.120	0	40	DCAB	
CN(C)C(=O)[C@@H]1C[C@@]2(CCCN(Cc3cnn(C)c3)C2)CO1	107732046	KSNFBHPMOIJDER-GOEBONIOSA-N	306.410	0.879	0	40	DCAB	
CC(C)(C)OC(=O)/C(=C\N)NC(=O)c1ccccc1C(N)=O	104095331	WQNBPGZJZXHNAP-DHZHZOJOSA-N	305.334	0.657	0	40	DCAB	
Cn1c(CNCCCOc2ccccc2F)cc(=O)n(C)c1=O	48343077	WWVJRMJWGYTLEJ-UHFFFAOYSA-N	321.352	0.782	0	40	DCAB	
C[C@H](OC(=O)c1ccccn1)C(=O)Nc1ncnc2nc[nH]c12	12863161	VUSZCOLIVNYJNX-QMMMGPOBSA-N	312.289	0.932	0	40	DCAB	
CCc1n[nH]c([C@H]2CN(C(=O)c3snnc3CC)CCO2)n1	89282691	ISYXPSNKWUEMSX-SECBINFHSA-N	322.394	0.995	0	40	DCAB	
O=C(C[C@H]1NC(=O)NC1=O)Nc1nnc(-c2ccco2)s1	97915163	DUZCNYFSFMKABU-RXMQYKEDSA-N	307.291	0.335	0	40	DCAB	
O=C(Cn1nnc2ccccc21)NCCC(=O)Nc1cccnc1	66098818	JYXJWQRTMMEDHJ-UHFFFAOYSA-N	324.344	0.971	0	40	DCAB	
O=C(CN1CCCC[C@@H]1Cn1cncn1)NCc1ccccn1	71876442	WFBYWDMBSNXJJI-OAHLLOKOSA-N	314.393	0.844	0	40	DCAB	
COc1ccc(C(=O)NCC(=O)O[C@@H](C)C(=O)NC2CC2)cc1	7678692	KXURJDMHKSQYGI-JTQLQIEISA-N	320.345	0.635	0	40	DCAB	
Cc1nc2cc(NC(=O)Cn3ccc(=O)[nH]c3=O)ccc2o1	8369331	QIJBVQWUORROPQ-UHFFFAOYSA-N	300.274	0.625	0	40	DCAB	
CCOC[C@H]1CCS(=O)(=O)C12CN(C(=O)CC1CC1)C2	306140735	VCNHXWUXORLGOH-GFCCVEGCSA-N	301.408	0.839	0	40	DCAB	
COc1c([C@H]2CCCN2CCN2C(=O)CNC2=O)c(C)nn1C	72253750	VZQLMBWGTLAZHV-LLVKDONJSA-N	321.381	0.426	0	40	DCAB	
OC[C@@H]1CCCN1c1cc(NCCN2CCOCC2)ncn1	72275969	RVDHQUAJQVMYKP-ZDUSSCGKSA-N	307.398	0.182	0	40	DCAB	
CCCNc1ccc(S(=O)(=O)NCCCO)cc1C(=O)O	217592125	MHARAYBAXVBZRD-UHFFFAOYSA-N	316.379	0.867	0	40	DCAB	
Cc1nc(CN2CCC[C@H](N(C)[C@@H]3C[C@H](C)OC3=O)C2)no1	72234573	CYKUPQXYNMCGJM-WCFLWFBJSA-N	308.382	0.978	0	40	DCAB	
Cc1cc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NC(C)C)[C@@H]4C2=O)no1	9184084	RCKHCDWBFREXRZ-XNIJJKJLSA-N	317.345	0.794	0	40	DCAB	
COC(=O)[C@H](Nc1ccn(CC(N)=O)n1)c1ccc(F)cc1	97162134	JFKAOPJXNDWDHP-CYBMUJFWSA-N	306.297	0.834	0	40	DCAB	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)N2CCC(NC(N)=O)CC2)C1	72313113	KAAWWFOGJUJYCT-GHMZBOCLSA-N	318.443	0.342	0	40	DCAB	
O=C(C[C@H](NCCN1CCOCC1)C(=O)O)Nc1ccccc1	22468921	BKJIGGNQEMJKMY-AWEZNQCLSA-N	321.377	0.390	0	40	DCAB	
COC(=O)C[C@H](C)NC(=O)C(=O)Nc1cc(OC)cc(OC)c1	95985746	QURJMBWLZUDUEZ-VIFPVBQESA-N	324.333	0.710	0	40	DCAB	
COc1ccc(CC(=O)NCCc2n[nH]c(=O)[nH]2)c(Cl)c1	89432650	QWIPERLYGDGNOQ-UHFFFAOYSA-N	310.741	0.661	0	40	DCAB	
CC(=O)N1CCN([C@@H]2CN([C@H](C)c3nc(C)no3)C[C@@H]2C)CC1	76055549	ZZLMRJKDPZXNCX-YWPYICTPSA-N	321.425	0.923	0	40	DCAB	
COC[C@H](C)NC(=O)c1ccccc1CN1C(=O)CNC1=O	32901788	PJRQIIQPADYKDL-JTQLQIEISA-N	305.334	0.503	0	40	DCAB	
OC[C@H]1CCC2(CCOCC2)CN1Cc1nnnn1C1CC1	528634790	LSCOCPDDJBLLKQ-CYBMUJFWSA-N	307.398	0.762	0	40	DCAB	
NC(=O)[C@@H]1CCC[C@H]1NS(=O)(=O)c1ccc(C(=O)O)cc1	225587191	GHUVTELTVUTTNA-GHMZBOCLSA-N	312.347	0.317	0	40	DCAB	
COc1c(C)cc(S(=O)(=O)N[C@H](C(=O)O)[C@H](C)O)cc1C	571622403	QPIAYGPOAVZCEO-ONGXEEELSA-N	317.363	0.424	0	40	DCAB	
O=C(N1CCOCC1)N1CCOC[C@H](Oc2cnccn2)C1	85435970	FXTCPCHMHOGZIV-GFCCVEGCSA-N	308.338	0.008	0	40	DCAB	biogenic,in-vitro
Cc1nc2n(n1)C[C@H](NC(=O)NCCOCC(F)F)CC2	191590785	FQQZHMJYVDBGOK-SECBINFHSA-N	303.313	0.482	0	40	DCAB	
COCCNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2c2ccc(C)nn2)O1	96065318	XWPKSHJXXRZIPU-MCIONIFRSA-N	320.393	0.674	0	40	DCAB	
COc1nc(N2CCC[C@H]2C(N)=O)ncc1Br	235022752	FJBVYMWJORZOGS-ZETCQYMHSA-N	301.144	0.702	0	40	DCAB	
O=C(NCC1CC1)[C@@H]1CN(c2ncccn2)C[C@H]2OCC[C@H]21	97953385	FAANPDSOCRSNNB-BFHYXJOUSA-N	302.378	0.844	0	40	DCAB	
Cn1cc(CN2C[C@@H](C(=O)N3CCCO3)C[C@H]3OCC[C@H]32)cn1	96057692	ZXKBXSZGTCULDN-RRFJBIMHSA-N	320.393	0.563	0	40	DCAB	
CCS(=O)(=O)N1C[C@@H](C(=O)NC(C)C)C2(CCOCC2)C1	96052116	ZAZUOQFKBMZBGF-LBPRGKRZSA-N	318.439	0.589	0	40	DCAB	
Cc1cncc(C(=O)N[C@@H]2CC[C@@H](N3CCOCC3)[C@@H]2O)c1	257218197	DCFDQIFTZUOEMR-RBSFLKMASA-N	305.378	0.344	0	40	DCAB	
Cc1nccc([C@@H]2CN(C(=O)CCn3ccnc3)CCO2)n1	257214919	CNYXLCCUJOLQLG-AWEZNQCLSA-N	301.350	0.972	0	40	DCAB	
CC(=O)NCC(=O)N1CCC[C@H](c2ccc3cn[nH]c3n2)C1	257280284	OKHUHVUEFYAWCK-LBPRGKRZSA-N	301.350	0.800	0	40	DCAB	
CC(=O)N1CCO[C@@](C)(C(=O)NCCc2nc(C)cs2)C1	257269462	MQAHSVMYFAQFHH-CQSZACIVSA-N	311.407	0.748	0	40	DCAB	
CNc1ncccc1CN1CCN(C)C[C@H](C(=O)N(C)C)C1	257210632	BVNPQQQCLSDGMX-AWEZNQCLSA-N	305.426	0.575	0	40	DCAB	
CC(=O)NCc1cnc([C@@H]2CN(c3ccnc(C)n3)CCO2)[nH]1	257222984	DVJHMBCAUBMYAG-ZDUSSCGKSA-N	316.365	0.722	0	40	DCAB	
CO[C@H]1CN(C(C)=O)C[C@@H]1CC(=O)NCCc1ccccn1	585281390	WWJRFUYMMLQZEK-ZFWWWQNUSA-N	305.378	0.624	0	40	DCAB	
CC(=O)N1Cc2ccnn2[C@@H](CCNS(=O)(=O)C2CC2)C1	585112946	ZHRCZTSZLUMZNP-LBPRGKRZSA-N	312.395	0.258	0	40	DCAB	
Cn1cc(C[C@H]2[C@@H](O)CCN2C(=O)Cc2ccc(F)cn2)cn1	585113289	SFSPGXNCJBDVLV-GJZGRUSLSA-N	318.352	0.701	0	40	DCAB	
CN(C(=O)/C=C/c1cnc[nH]1)[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O	585291195	MYZLZAQEOAFICQ-FLPWRXSNSA-N	320.393	0.105	0	40	DCAB	
CCN1CCCC[C@H]1CNc1ncnc(C(=O)OC)c1OC	585141933	IVQGXUOAJAZDSO-NSHDSACASA-N	308.382	1.558	0	40	DCAB	
CN(C)c1ncccc1CNC(=O)N[C@H]1CCCCNC1=O	45668010	XOJBFQBUHRODKR-LBPRGKRZSA-N	305.382	0.616	0	40	DCAB	
CCCN(CC(=O)NC)S(=O)(=O)c1ccc(C(=O)O)cc1	38100394	XXMIGHLSZGIMIU-UHFFFAOYSA-N	314.363	0.532	0	40	DCAB	
Cc1ccc(-n2nnc(C(=O)NC(C)(C)C(N)=O)c2C)cc1	57258442	PGJPFMDCXNLGDI-UHFFFAOYSA-N	301.350	0.878	0	40	DCAB	
CNS(=O)(=O)CC(=O)N[C@H]1C[C@@H]1c1cccc(F)c1F	83613582	GDFINXVOAHELGV-SCZZXKLOSA-N	304.318	0.486	0	40	DCAB	
O=C(CN1CC(c2nc(C3CC3)no2)C1)NC[C@H]1CCCO1	90563457	BTZNQRQYRMXJRQ-GFCCVEGCSA-N	306.366	0.641	0	40	DCAB	
[N]=C=C1CCCN1C(=O)CN[C@@]12C[C@@H]3C[C@@H](C[C@@](O)(C3)C1)C2	1560411595	CJTNSASUQXDWET-GANFFNEQSA-N	302.398	0.636	0	40	DCAB	
CCCCCCc1cn([C@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	5767796	DZGIFYLUHQAETO-RWMBFGLXSA-N	312.366	0.300	0	40	DCAB	
CC(=O)N1CCN(C(=O)c2ccc(C)s2)C[C@H](C(N)=O)C1	607854017	RDJBLWSBYNPETA-LLVKDONJSA-N	309.391	0.462	0	40	DCAB	
C[C@@H]1CCC(=O)C[C@H](SC[C@@H](O)C(=O)O)CCC(=O)O1	229760460	OGTDCWCKOKLYSK-FBIMIBRVSA-N	304.364	0.999	0	40	DCAB	biogenic,in-vitro
Cc1ccc(OC[C@@H](O)CN2CCN(CCO)CC2)c(C)c1	19848488	RJZOHAQPXWWWKT-INIZCTEOSA-N	308.422	0.653	0	40	DCAB	
COc1ccc(OC[C@@H](O)CN2C(=O)[C@@H]3CCCN3C2=O)cc1	24719721	MWDWDGIFPDJWSM-FZMZJTMJSA-N	320.345	0.862	0	40	DCAB	
CCN(CC)Cc1c(C(=O)OC(C)C)nnn1-c1nonc1N	52358	RNWZRRILQLWPJO-UHFFFAOYSA-N	323.357	0.640	0	40	DCAB	
Cc1cc(C(=O)N2CCOCC2)nn1CC(=O)Nc1ccon1	11927714	QABUFMFHQQRFNG-UHFFFAOYSA-N	319.321	0.291	0	40	DCAB	
O=C(NCCCO)c1ncn2c1CC[C@@H](C(=O)NCC1CC1)C2	2055713586	KTNDXXOSDPLSGF-GFCCVEGCSA-N	320.393	0.084	0	40	DCAB	
COc1nn(C)cc1C(=O)Nc1ccc(S(N)(=O)=O)cc1	9070076	DDCQGSDDCMQJEV-UHFFFAOYSA-N	310.335	0.328	0	40	DCAB	
CC(=O)Cc1cc(-c2cc(CC(C)=O)nc(N)n2)nc(N)n1	1588446	NKMSPLJKMXTLIN-UHFFFAOYSA-N	300.322	0.361	0	40	DCAB	
C[C@H](O)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)O	3426348	AMMYKSFYQAISTF-TVQRCGJNSA-N	309.343	0.952	0	40	DCAB	in-vitro
Cn1c(CNC(=O)Cc2ccc(Cl)cc2)cc(=O)n(C)c1=O	6669655	SCHGXSODWWLDOI-UHFFFAOYSA-N	321.764	0.596	0	40	DCAB	
Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)NCCCO)cc1	6845779	KZHYGEDZKZGAHV-LLVKDONJSA-N	300.380	0.160	0	40	DCAB	
CCOC(=O)CCn1c(=O)c2c(nc3oc(C)cn32)n(C)c1=O	9708621	GGRQPENKJUXBOP-UHFFFAOYSA-N	320.305	0.203	0	40	DCAB	
O=C(CNC(=O)c1ccco1)Nn1cnc2ccccc2c1=O	9741387	VCZRVVJXUIGBKG-UHFFFAOYSA-N	312.285	0.490	0	40	DCAB	
COc1cccc(NC(=O)Cn2cnc3c(nnn3C)c2=O)c1	12443924	ICYSMYUFYXXMJT-UHFFFAOYSA-N	314.305	0.172	0	40	DCAB	
C[C@H](C(=O)N1CCN(c2ccccc2)CC1)N1CCNC(=O)C1	12549274	XMOVRIBKPIYDMZ-CQSZACIVSA-N	316.405	0.156	0	40	DCAB	
CC(C)NC(=O)Cn1nnc2cc3c(cc2c1=O)OCCO3	28560240	DEIQSWVQMMDETO-UHFFFAOYSA-N	304.306	0.087	0	40	DCAB	
CC(C)(C)C(=O)NCC(=O)N1CCN(c2ncccn2)CC1	28645653	JLIHOHINGPKJFC-UHFFFAOYSA-N	305.382	0.288	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)[C@@H]1Cc2cc(Cl)ccc2O1	31612081	BBCQQEKHJFNFQL-PWSUYJOCSA-N	315.778	0.947	0	40	DCAB	
C[C@@H](CNC(=O)c1cnc2sccn2c1=O)N1CCOCC1	40512404	GVRPWKVTAOETFL-JTQLQIEISA-N	322.390	0.207	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H]1C(=O)NC1CCN(C2CC2)CC1	45065532	AKKQRCUDLKAXMH-CYBMUJFWSA-N	315.439	0.153	0	40	DCAB	
CCc1nc(-c2nn(-c3ccc(F)cc3)c(=O)[nH]c2=O)no1	45796102	AOMBFROUARXRIB-UHFFFAOYSA-N	303.253	0.672	0	40	DCAB	
COCCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1cccnc1	45896172	MUFMLBXQUCEDCP-LBPRGKRZSA-N	316.321	0.547	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H]1C(=O)N=c1[nH]c2ccccc2[nH]1	52602129	VXJWIQYGBAOAPZ-LLVKDONJSA-N	308.363	0.347	0	40	DCAB	
CCN(CC(=O)NC)C(=O)[C@H]1COc2cc(OC)ccc2C1	64656317	BLDBOVIUSFHDFO-GFCCVEGCSA-N	306.362	0.841	0	40	DCAB	
C[C@H](NC(=O)c1sccc1NC(=O)c1ccncc1)C(N)=O	65520608	RBUPQWVQZQCHEU-QMMMGPOBSA-N	318.358	0.999	0	40	DCAB	
CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc(F)c1F	69419477	XWEZONLLJKWTJK-VIFPVBQESA-N	304.318	0.864	0	40	DCAB	
O=C(Cn1ccc(-c2ccccc2)n1)N[C@@H]1CCS(=O)(=O)C1	69704893	BGBJHIVLSNNAKJ-CYBMUJFWSA-N	319.386	0.853	0	40	DCAB	
O=C(N[C@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1)c1ccco1	69776565	DXGKAFQVLBSPIB-RYUDHWBXSA-N	312.391	0.661	0	40	DCAB	
CCN1CCC2(CC1)OC[C@H](C(=O)O)N2C(=O)c1ccncc1	71980211	METWCBQNMITGHZ-CYBMUJFWSA-N	319.361	0.819	0	40	DCAB	
O[C@@H](CN[C@H]1CCc2ncnn2C1)COCc1ccccc1F	75132582	MTAFACLDSPSDIA-KBPBESRZSA-N	320.368	0.899	0	40	DCAB	
O=C(Cn1cnnn1)NCCc1ccn(-c2ccc(F)cc2)n1	76066777	SIYFURKCQBSHFZ-UHFFFAOYSA-N	315.312	0.357	0	40	DCAB	
Cc1ccccc1CNC(=O)CNCC1CCN(CCO)CC1	78777008	UEEAIZCXYWCEIP-UHFFFAOYSA-N	319.449	0.905	0	40	DCAB	
NC(=O)C1(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1	79105614	FKZDWEFQYZPVMN-UHFFFAOYSA-N	323.374	0.110	0	40	DCAB	
COc1ccc([C@H](N)c2n[nH]c(Cn3cncn3)n2)cc1OC	95533830	BZTYABBVHMZZOZ-ZDUSSCGKSA-N	315.337	0.510	0	40	DCAB	
CCS(=O)(=O)NCCCn1c(-c2cccs2)noc1=O	95990844	XDHQJHXROWWNPW-UHFFFAOYSA-N	317.392	0.894	0	40	DCAB	
COc1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)cc1	100173656	VWDAZLKDVVACHR-RSUWNVLCSA-N	301.298	0.501	0	40	DCAB	
Cc1cnc(C(=O)N2[C@H]3CC[C@H]2CC(S(C)(=O)=O)C3)cn1	101117123	IRFVYNMCWJPVFT-QWRGUYRKSA-N	309.391	0.965	0	40	DCAB	
CN1CCC(c2nccnc2CNC(=O)CN2CCCC2)CC1	257220218	DKBAXJFFVIKPPW-UHFFFAOYSA-N	317.437	0.998	0	40	DCAB	
Cc1noc(C)c1CC(=O)N1CC[C@](O)(CN2CCOCC2)C1	257246083	ISJZVFAHKDAHJU-INIZCTEOSA-N	323.393	0.130	0	40	DCAB	
CN(C)C(=O)N1CC(=O)N(c2cccnc2)C[C@]12CCNC2	306128404	GZMSFWLRSJVJBE-OAHLLOKOSA-N	303.366	0.144	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(=O)NCc2noc3ccccc23)CCO1	566434538	BZPSPWWQTHNZBQ-ZDUSSCGKSA-N	318.333	0.484	0	40	DCAB	
O=C([C@H]1COc2ccccc2O1)N1CC(Nc2cnccn2)C1	675007590	PZBQEZACARMGKB-CQSZACIVSA-N	312.329	0.939	0	40	DCAB	
COC(=O)c1ccc(C(=O)N2CC(Cn3cncn3)C2)cc1	888106926	FPXAYBLOEFBTKX-UHFFFAOYSA-N	300.318	0.837	0	40	DCAB	
COCCN1C(=O)CN(C2CCN(c3ncccn3)CC2)C1=O	1888853006	NKVJULWKOFKQPY-UHFFFAOYSA-N	319.365	0.356	0	40	DCAB	
CNc1nc2cc(C)c(C)cc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4830590	KAMXNGWDXQIHBT-DGAVXFQQSA-N	307.350	0.306	0	40	DCAB	
CCOC(=O)[C@]1(CC)N[C@@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@H]21	4883818	FNQXFFKVMKUUJD-CENBSLRLSA-N	320.345	0.867	0	40	DCAB	
O=C(NCCN1CCOCC1)[C@H]1CCCN(c2ncccn2)C1	20649919	XZHUGRFPURPHFT-AWEZNQCLSA-N	319.409	0.141	0	40	DCAB	
Cc1sc2ncn(C[C@H](O)CN3CCOCC3)c(=O)c2c1C	29333994	FPMJGPVHOJWTEI-GFCCVEGCSA-N	323.418	0.768	0	40	DCAB	
COc1ccc(OC)c(N2C(=O)C[C@@H]3CS(=O)(=O)C[C@H]32)c1	32831608	VEMOZJYXQZXSFF-BXKDBHETSA-N	311.359	0.854	0	40	DCAB	
CCN1CCC[C@@H]1CNC(=O)CCNc1ncnc2[nH]cnc12	12322611	RCTADCSJXGLJEM-LLVKDONJSA-N	317.397	0.755	0	40	DCAB	
CS(=O)(=O)NCCC(=O)NCc1ccc2c(c1)OCCO2	47615253	KQMVOEYTONUONF-UHFFFAOYSA-N	314.363	0.013	0	40	DCAB	
C[C@@H](C(=O)N1C[C@@H](C)[C@@H](N2CCOCC2)C1)N1CCCCC1=O	107058047	BALFSZAZMDGRQM-ILXRZTDVSA-N	323.437	0.567	0	40	DCAB	
COCCNC(=O)Cn1c(-c2ccccc2)nc(C)cc1=O	57526301	IQMYGQXBDNUJGQ-UHFFFAOYSA-N	301.346	0.981	0	40	DCAB	
Cc1noc(CN2CCN(CCNC(=O)c3ccco3)CC2)n1	27282740	QRJAOVCOGAJJOR-UHFFFAOYSA-N	319.365	0.519	0	40	DCAB	
Cc1cccc2c(=O)n(CC(=O)N3CCC[C@H](O)C3)cnc12	44891399	VIIVWGAOMXTPQU-LBPRGKRZSA-N	301.346	0.688	0	40	DCAB	
CCc1nc(CN2CCN(C(=O)C(=O)NC3CC3)CC2)cs1	48008719	RBBTVANSDIJGDH-UHFFFAOYSA-N	322.434	0.628	0	40	DCAB	
CN1C[C@H](C(=O)N2CCC(CN3CCOCC3)CC2)CC1=O	48483397	BIIPTWKEPNSSBM-CQSZACIVSA-N	309.410	0.036	0	40	DCAB	
O[C@H](CNCCCCNC[C@@H](O)C(F)(F)F)C(F)(F)F	4050489	ODDKDYALYCGAFA-HTQZYQBOSA-N	312.254	0.792	0	40	DCAB	
C/C=C/Cn1c(S[C@H](C)C(=O)O)nc2c1c(=O)[nH]c(=O)n2C	13739052	GANBFBUAXVBOMI-SMMXGFFBSA-N	324.362	0.565	0	40	DCAB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2CC(N)=O	15400324	SNOHTRJYFYPFGC-UHFFFAOYSA-N	311.407	0.565	0	40	DCAB	
C[C@H](C(=O)NCc1ccco1)N1CCO[C@H](Cn2cncn2)C1	69979561	NYJDFEYAWNMADR-OCCSQVGLSA-N	319.365	0.277	0	40	DCAB	
Cc1cc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NC3CC3)[C@@H]4C2=O)no1	9134519	QNXVVHRREVQGSO-XNIJJKJLSA-N	315.329	0.548	0	40	DCAB	
CC[C@@H](O)CN1CCN(C(=O)[C@@H](C)S(=O)(=O)C(C)C)CC1	71881146	RBAGXJARKDJCSA-CHWSQXEVSA-N	320.455	0.113	0	40	DCAB	
CN(CC(=O)Nc1cnn(CC(F)(F)F)c1)S(C)(=O)=O	83858935	JOYDDFNBSMBTMR-UHFFFAOYSA-N	314.289	0.275	0	40	DCAB	
C[C@H](O)CN1CCN(C(=O)c2ccc(CN(C)C)cc2)CC1	75603009	HXXIKKXXUHWOHN-AWEZNQCLSA-N	305.422	0.887	0	40	DCAB	
Cc1cn2c(n1)CC[C@@H](NC(=O)c1ccc(N(C)C)nn1)C2	72242392	MJHMDAPIZIECLW-LLVKDONJSA-N	300.366	0.792	0	40	DCAB	
Cc1ncc(S(N)(=O)=O)cc1C(=O)N(C)CCn1cccn1	563373587	JCNAXYJPTFVQSL-UHFFFAOYSA-N	323.378	0.006	0	40	DCAB	
COCC(=O)N1CCN(C)C[C@@H](Cc2cc(N(C)C)ncn2)C1	72378178	TUAUJTVGQXDLNA-CYBMUJFWSA-N	321.425	0.122	0	40	DCAB	
CCc1nc(C)cc(N2CCN(CC(=O)NCCOC)CC2)n1	225816427	QFBPXSJDBQLDMS-UHFFFAOYSA-N	321.425	0.232	0	40	DCAB	
Cc1nn(C)c2ncc(NC(=O)NCCN3CCOCC3)cc12	61404153	XLAZWCSTMLIXGA-UHFFFAOYSA-N	318.381	0.730	0	40	DCAB	
CSCC[C@@H](Nc1nnc(C(C)(C)C)c(=O)n1N)C(=O)O	226822913	IYQPCNAPVOTCJL-SSDOTTSWSA-N	315.399	0.268	0	40	DCAB	
COCCC1(C)CN(C(=O)c2nnn(-c3ccn(C)n3)c2C)C1	571428724	QHSKCGVDHSGGEX-UHFFFAOYSA-N	318.381	0.808	0	40	DCAB	
OCCN1CCOC[C@@]2(C[C@@H](CNc3ccccn3)CO2)C1	96240675	WCVQPAPZPRKBSH-GOEBONIOSA-N	307.394	0.593	0	40	DCAB	
CNC(=O)CO[C@@H]1CO[C@]2(CCCN(Cc3cccnc3)C2)C1	96073541	UHJXNMAQHYXALH-DOTOQJQBSA-N	319.405	0.968	0	40	DCAB	
CN(C)C(=O)CN1CCc2ncc(CN3CCCC3)n2CC1	96196873	VUXWRLGNLPBHTO-UHFFFAOYSA-N	305.426	0.425	0	40	DCAB	
COC[C@@H]1C(=O)NCC12CCN(C(=O)c1ccccn1)CC2	96207493	NRMDIECKRYTSPY-GFCCVEGCSA-N	303.362	0.696	0	40	DCAB	
C[C@H](C(=O)/N=c1\[nH]nc(Cc2cccc(F)c2)[nH]1)n1cncn1	96500667	QUDNVKBHJQBHOY-SECBINFHSA-N	315.312	0.748	0	40	DCAB	
COCCNC(=O)[C@H]1CN(c2ncc(F)cn2)C[C@H]2OCC[C@H]21	96041136	WYIGRBOVHOZZNG-RWMBFGLXSA-N	324.356	0.220	0	40	DCAB	
Cc1cc(C[C@@H]2COCCN(C(=O)c3cccnn3)C2)ncn1	257300919	RWFLTVWWKSEXQV-ZDUSSCGKSA-N	313.361	0.906	0	40	DCAB	
CNC(=O)[C@H]1CN(C(=O)CCOc2ccccc2F)CCN1	257203834	ARWHIGVZJCMPIB-GFCCVEGCSA-N	309.341	0.141	0	40	DCAB	
COC(=O)[C@@H](CC(C)C)NC(=O)CSc1nnc(C)n1N	299498720	PJLYJBUIAQZASX-SECBINFHSA-N	315.399	0.096	0	40	DCAB	
CN1N=C(C(=O)N2CCc3cccc(C(=O)O)c3C2)CCC1=O	844159645	YPXKHUIXVOBXGB-UHFFFAOYSA-N	315.329	0.878	0	40	DCAB	
COCCN1C(=O)CN(C2CCN(C(=O)CC3CC3)CC2)C1=O	824411983	ZKUQIVGJMPXTDI-UHFFFAOYSA-N	323.393	0.688	0	40	DCAB	
COCCN1CCCN(C(=O)CCNC(=O)[C@@H]2C[C@@H]2C)CC1	48428901	VTWHYZIEUHASAB-UONOGXRCSA-N	311.426	0.329	0	40	DCAB	
Cc1nc(CN2CCc3ncnc(N4CCOCC4)c3C2)no1	65552534	SKSKCUZHSGSSCK-UHFFFAOYSA-N	316.365	0.563	0	40	DCAB	
CN1C[C@@H](C(=O)N(C)C)[C@@]2(CCc3ccccc3C(=O)N2)C1	19587065	PVYVZMLBQPEDLW-WMLDXEAASA-N	301.390	0.751	0	40	DCAB	
COCCNC(=O)CN1CCC([C@@H]2CC=CCN(C)C2=O)CC1	19698379	FIOOUYMGINDUKE-HNNXBMFYSA-N	323.437	0.496	0	40	DCAB	
CC1(C)O[C@@H]2O[C@H]([C@H](O)CO)[C@@H](OCc3ccccc3)[C@H]2O1	15809902	CIFFIYJOTIJKSX-RYPNDVFKSA-N	310.346	0.801	0	40	DCAB	in-vitro
CCc1ncnc(O[C@H]2CCN(C(=O)CNC(C)=O)C2)c1F	390829525	ZPMIUTOREQNOJB-JTQLQIEISA-N	310.329	0.294	0	40	DCAB	
Cc1cn(C)c([C@@H]2CN(C(=O)c3ccc(=O)n(C)c3)CCO2)n1	2037677820	NACVTDKFZXGFIU-ZDUSSCGKSA-N	316.361	0.641	0	40	DCAB	
CN(C)CCN1CCO[C@H]2CCN(C(=O)C3(F)CC3)CC[C@@H]21	1565548525	DNHLDBHBRRANHL-KBPBESRZSA-N	313.417	0.742	0	40	DCAB	
CNC(=O)[C@@]1(Nc2cccc(F)c2)CCN(C(=O)CN(C)C)C1	2055747458	AMLIUBMUXDURKD-MRXNPFEDSA-N	322.384	0.516	0	40	DCAB	
COc1ccccc1NC(=O)C[C@H](NCCNC(C)=O)C(=O)O	6856970	RDLGDUYNGKEMPJ-LBPRGKRZSA-N	323.349	0.203	0	40	DCAB	
CCN1CCC[C@@H]1CNC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1	44344543	VEKMBMPOUMPJTB-CHWSQXEVSA-N	317.455	0.259	0	40	DCAB	
COC(=O)c1c(C)[nH]c(C(=O)N[C@@H]2CCS(=O)(=O)C2)c1C	12697667	OIQYDAVBDYALKB-SECBINFHSA-N	314.363	0.335	0	40	DCAB	
CC[C@@H](CO)NC(=O)C(=O)NCCc1c[nH]c2ccccc12	10017689	NNCGSFIXVODEIE-LBPRGKRZSA-N	303.362	0.714	0	40	DCAB	
COC[C@@H](C)NC(=O)c1nc(S(C)(=O)=O)n2ccccc12	58367515	OVVFLXNWIUWAOS-SECBINFHSA-N	311.363	0.503	0	40	DCAB	
COC(=O)C1=CC(c2ccc3c(c2)OCO3)=NS(=O)(=O)N1	12847509	PUCNAXHYKHBHJP-UHFFFAOYSA-N	310.287	0.109	0	40	DCAB	
CCCCCCN1C(=O)C[C@H](SC[C@H](N)C(=O)O)C1=O	3771323	VENBUKGMIBBKTQ-UWVGGRQHSA-N	302.396	0.839	0	40	DCAB	
CN1CCN(C(=O)CCC(=O)NCc2ccc(F)cc2)CC1	19849719	UNSDCWQDTKQGAC-UHFFFAOYSA-N	307.369	0.996	0	40	DCAB	
COC(=O)c1ccc(N2CCN([C@@H](C)C(N)=O)[C@H](C)C2)cc1	65593127	UZNMTEMCPVSMNC-NEPJUHHUSA-N	305.378	0.858	0	40	DCAB	
C[C@H]1CCc2c(sc(NC(=O)Cn3cnnn3)c2C(N)=O)C1	14230446	BNBVFIGZMQIDFW-ZETCQYMHSA-N	320.378	0.597	0	40	DCAB	
CC(C)(CNC(=O)[C@@H](C1CC1)N1CCCC1)S(C)(=O)=O	97135326	UPSLDGCTIKBRGT-GFCCVEGCSA-N	302.440	0.800	0	40	DCAB	
CN(CCn1cccn1)C[C@H]1CCCN(S(C)(=O)=O)C1	85796230	JBVFVXPGHIMDQF-CYBMUJFWSA-N	300.428	0.487	0	40	DCAB	
CCOCCC(=O)NCc1ccc(S(=O)(=O)NC)cc1	76844076	GGIYFFQRZRUMAU-UHFFFAOYSA-N	300.380	0.638	0	40	DCAB	
Cn1nccc1C(=O)N1C[C@@H]2[C@@H](C1)c1ccccc1S2(=O)=O	306132666	LOQLRNCEHNHKAP-SMDDNHRTSA-N	317.370	0.816	0	40	DCAB	
COc1ccccc1[C@H](C)NC(=O)CN(C)S(C)(=O)=O	22606724	RBWJTHMMTGDPLY-JTQLQIEISA-N	300.380	0.764	0	40	DCAB	
CS(=O)(=O)N1CCCc2ccc(NC3=CC(=O)NC3)cc21	524733996	LFDCTUVSNQIRHU-UHFFFAOYSA-N	307.375	0.824	0	40	DCAB	
CN(C)C(=O)CN1CCC[C@@H]1c1cncc(-n2ccnc2)n1	72378774	QBLNFYCBDVRQIV-CYBMUJFWSA-N	300.366	0.887	0	40	DCAB	
COCc1noc(CN2CCN(Cc3cccn3C)CC2)n1	188800810	JNMHBCCHNTWRQC-UHFFFAOYSA-N	305.382	0.872	0	40	DCAB	
COCc1noc(CN2CCN(Cc3cncs3)CC2)n1	188794445	DVONAUDQKLAXEB-UHFFFAOYSA-N	309.395	0.990	0	40	DCAB	
CN1CCN(C[C@@H](O)COCCOc2ccc(F)cc2)CC1	41690242	IKOKFYGNTCNMTL-OAHLLOKOSA-N	312.385	0.829	0	40	DCAB	
O=C(N[C@H]1CO[C@@H](CN2CCOCC2)[C@@H]1O)c1cccc(F)c1	514289366	RJIZLRAJBFGKIV-SOUVJXGZSA-N	324.352	0.016	0	40	DCAB	biogenic,in-vitro
COc1ccc(NC(=O)C(=O)NCc2ccccc2CO)cn1	69812959	ZGJQGMHNUIFGRC-UHFFFAOYSA-N	315.329	0.837	0	40	DCAB	
COCC(=O)N1Cc2nccn2C[C@H](CN2CCCC2=O)C1	96188470	OTPOYNXKZIKOJE-GFCCVEGCSA-N	306.366	0.110	0	40	DCAB	
CNC(=O)CN1CCC2(CCCN(Cc3nccn3C)C2)CC1	96071812	LVFURZAHJBDDDF-UHFFFAOYSA-N	319.453	0.844	0	40	DCAB	
O=C(c1n[nH]c2c1CN([C@@H]1CCOC1)CC2)N1CCOCC1	96187403	JFMORQHEILVLGS-LLVKDONJSA-N	306.366	0.029	0	40	DCAB	
Cn1cc(-c2cnc(C[C@@H]3CCN(S(C)(=O)=O)C3)cn2)cn1	257340817	ZHQCEHLBIKLTPO-NSHDSACASA-N	321.406	0.701	0	40	DCAB	
CN(C)C[C@]1(O)CCN(C(=O)CCN(C)Cc2ccccn2)C1	257320615	VXOQAQVCPSLFSG-QGZVFWFLSA-N	320.437	0.429	0	40	DCAB	
CCn1nc(C(C)C)cc1C(=O)N1CCO[C@@](C)(C(N)=O)C1	257206085	BBTWOXWWOUTVMF-OAHLLOKOSA-N	308.382	0.743	0	40	DCAB	
CNC(=O)[C@H]1CN(C(C)=O)CCN1C(=O)c1ccc(F)cc1	257203988	ASNOPQOUSGSSOM-CYBMUJFWSA-N	307.325	0.245	0	40	DCAB	
CN[C@@H]1CO[C@@H]2CCN(C(=O)c3cc(C)no3)C[C@@H]2C[C@@]1(C)O	257321531	WCBHZIKOPRQMKP-KLZCAUPSSA-N	323.393	0.573	0	40	DCAB	
CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](n2cc(F)c(O)nc2=O)C1	257238527	HLLKTZARVZMDAT-IUCAKERBSA-N	315.301	0.241	0	40	DCAB	
CCc1noc(CCC(=O)N2CCO[C@@H](c3cnccn3)C2)n1	257319110	VQUUIHCOXSPWGB-GFCCVEGCSA-N	317.349	0.955	0	40	DCAB	
Cn1nc(C(=O)N2CCC[C@H](Oc3ccncc3)C2)ccc1=O	575606296	NSFBQFRWZXPKID-ZDUSSCGKSA-N	314.345	0.859	0	40	DCAB	
C[C@@H](NC(=O)Cn1nnn(-c2cccs2)c1=O)[C@@H]1CCCO1	27893219	INTJBTCCCDTTRD-ZJUUUORDSA-N	323.378	0.174	0	40	DCAB	
CNC(=O)CC[C@@]1(OC)CCCN(C(=O)c2cccc(O)n2)C1	585277225	LEGCBHQZZCRXBJ-INIZCTEOSA-N	321.377	0.935	0	40	DCAB	
COCC(=O)N1CCn2cc(CC(=O)NCC3CC3)nc2[C@@H]1C	585096655	YKWLJNUSHDZXPG-NSHDSACASA-N	320.393	0.501	0	40	DCAB	
CCc1c(C(=O)OCCNS(C)(=O)=O)[nH]c(C)c1C(C)=O	71886044	DLCMBRGHSDBLPF-UHFFFAOYSA-N	316.379	0.794	0	40	DCAB	
CS(=O)(=O)c1ccc(-n2ccnc2)c(S(C)(=O)=O)c1	48367262	SSZRIBYLKZSWGS-UHFFFAOYSA-N	300.361	0.679	0	40	DCAB	
COC(=O)[C@@H](C)CNS(=O)(=O)c1ccc(OC)c(OC)c1	79112600	YBJJTPXZTBXTDR-VIFPVBQESA-N	317.363	0.791	0	40	DCAB	
O=C(NC[C@@]1(N2CCOCC2)CCSC1)N1CCOCC1	42309938	VYPPSIZCWUCOMN-AWEZNQCLSA-N	315.439	0.236	0	40	DCAB	
CCc1ccccc1NC(=O)C(=O)NCCN1CCOCC1	19831571	UVIGPHZTZKZTQP-UHFFFAOYSA-N	305.378	0.636	0	40	DCAB	
CC(=O)NCC(=O)N1CCC[C@@H](Cc2nc(C3CC3)no2)C1	220754698	LFKHPMDJIUOQRQ-NSHDSACASA-N	306.366	0.864	0	40	DCAB	
COc1ccccc1CNC(=O)C(=O)NCCCn1ccnc1	9855720	JKTMZSNEGLYKQW-UHFFFAOYSA-N	316.361	0.714	0	40	DCAB	
CCCC(=O)Nc1cc(C(=O)N2CCOCC2)cn(C)c1=O	38486403	JFJOSFGVTWDIGZ-UHFFFAOYSA-N	307.350	0.596	0	40	DCAB	
COC(=O)c1ccsc1NC(=O)CN(C)S(C)(=O)=O	38828491	BIXXSECJMUWFAY-UHFFFAOYSA-N	306.365	0.365	0	40	DCAB	
CCn1c(=O)[nH]c(=O)c2c(C(=O)NC3CC3)cc(C3CC3)nc21	32059699	NXCXULQRDYFXAS-UHFFFAOYSA-N	314.345	0.874	0	40	DCAB	
O=C(NCCN1CCOCC1)C1CCN(c2ncccn2)CC1	20625183	SSUHDQYMSOZXRZ-UHFFFAOYSA-N	319.409	0.141	0	40	DCAB	
O=S1(=O)CC[C@@H](CNS(=O)(=O)c2cccc(F)c2)C1	32771428	KXSKGHUWJQJTEM-VIFPVBQESA-N	307.368	0.539	0	40	DCAB	
C[C@H]1CCCCN1CCCn1c(=O)c2c(ncn2C)n(C)c1=O	52877414	SKDWVLIFDJSHOA-LBPRGKRZSA-N	319.409	0.698	0	40	DCAB	
CC[C@]1(c2ccccc2)NC(=O)N(CCS(C)(=O)=O)C1=O	53130006	IIBBAQGNWIQSKO-CQSZACIVSA-N	310.375	0.888	0	40	DCAB	
COc1cc(OC)nc(NS(=O)(=O)c2ccc(N)cc2)n1	2100	RMSFTZDTJHYIFE-UHFFFAOYSA-N	310.335	0.877	0	40	DCAB	in-man
CCOC(=O)C1=C(C)NC(=O)[C@@H](C(N)=O)[C@H]1c1ccccc1	185540	RHLQQSZYRRFVJE-QWHCGFSZSA-N	302.330	0.839	0	40	DCAB	
COc1cccc(N2C[C@@H](NC(=O)N3CCOCC3)CC2=O)c1	4373269	SGZYDRNWMNJISX-LBPRGKRZSA-N	319.361	0.842	0	40	DCAB	
CSCC[C@@H](NS(=O)(=O)c1ccc(N)cc1)C(=O)O	4663640	ZWPIJNOFXFIPQL-SNVBAGLBSA-N	304.393	0.753	0	40	DCAB	
Cc1cc(C)c2c(c1)=C(NNc1ccc(C(=O)O)cc1)C(=O)N=2	7168418	QOBWUKNRFHJYCI-UHFFFAOYSA-N	309.325	0.886	0	40	DCAB	
C[C@H](OC(=O)CCc1nc(=O)c2ccccc2n1C)C(N)=O	7784686	KLQPITAVVMPDSI-VIFPVBQESA-N	303.318	0.283	0	40	DCAB	
CCCCn1c(N)c(N(C)C(=O)c2ccncc2)c(=O)[nH]c1=O	8704564	HROOWALOACHAOU-UHFFFAOYSA-N	317.349	0.591	0	40	DCAB	
COCCNC(=O)Cn1cnc2c([nH]c3ccccc32)c1=O	14001030	PJNJENHSSNMZSS-UHFFFAOYSA-N	300.318	0.640	0	40	DCAB	
CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCOCC3)ccc21	15822407	BTQZHQSTDAHXTR-UHFFFAOYSA-N	324.402	0.962	0	40	DCAB	
CCc1nnc(NC(=O)CN2C(=O)N[C@](C)(C3CC3)C2=O)s1	16695297	OYCKWZYNUFIOGV-CYBMUJFWSA-N	323.378	0.760	0	40	DCAB	
Cc1ccc(NC(=O)C(=O)NCCCN2CCOCC2)cc1	19831229	CPHODRPSQZHUDF-UHFFFAOYSA-N	305.378	0.772	0	40	DCAB	
Cc1cc(C)cc(NC(=O)C(=O)NCCN2CCOCC2)c1	19831296	CVYRNKUTDMNUEM-UHFFFAOYSA-N	305.378	0.690	0	40	DCAB	
C[C@@H](O)CNc1nc2nnnn2c2sc3c(c12)CCN(C)C3	20503785	RNVBWCHOSYBZJX-SSDOTTSWSA-N	319.394	0.515	0	40	DCAB	
C/C(NCCO)=C1\C(=O)NC(=O)N(c2ccccc2C)C1=O	20566563	LGKWZZCHSVIONX-BENRWUELSA-N	303.318	0.434	0	40	DCAB	
NS(=O)(=O)c1ccc(C(=O)NCCc2cscn2)cc1	20599767	QHXCNUMCBCHURP-UHFFFAOYSA-N	311.388	0.763	0	40	DCAB	
CC[C@@H](CO)NC(=O)c1nn(-c2ccc(Cl)cc2)nc1CO	20869340	WIMLPCGGCMPDPR-JTQLQIEISA-N	324.768	0.914	0	40	DCAB	
COc1ccc(OC)c(N(CC(=O)N(C)C)S(C)(=O)=O)c1	22273437	OYJABUPLSOCWRH-UHFFFAOYSA-N	316.379	0.558	0	40	DCAB	
COC(=O)C[C@H]1C(=O)NCCN1C(=O)c1cccc2cn[nH]c12	25028621	BRAMXPUDMUUUME-NSHDSACASA-N	316.317	0.067	0	40	DCAB	
Cc1ccc(CS(=O)(=O)Cc2nc(N)nc(N(C)C)n2)cc1	40498827	SQVIIWIDDQQLKC-UHFFFAOYSA-N	321.406	0.943	0	40	DCAB	
O=C(CCn1cnc2ccccc2c1=O)NC[C@@H]1CCOC1	41370618	PSAMDNFFSYWTRV-LBPRGKRZSA-N	301.346	0.939	0	40	DCAB	
CCCn1c(=O)n(CC(=O)NCCCC(N)=O)c2ccccc21	42925944	KZOGROJILSBZDV-UHFFFAOYSA-N	318.377	0.595	0	40	DCAB	
Cc1nn(C)c2ncc(NC(=O)CC[C@H]3NC(=O)NC3=O)cc12	42944353	SQHIUNFPGDDBJU-SNVBAGLBSA-N	316.321	0.203	0	40	DCAB	
COc1ncccc1CNC(=O)NCCNC(=O)c1ccco1	45662080	KHOSUNKPHBKYAC-UHFFFAOYSA-N	318.333	0.912	0	40	DCAB	
COC(=O)c1sccc1S(=O)(=O)N1CCOC[C@H]1C	46802960	WLAWWYRRPXDSHT-MRVPVSSYSA-N	305.377	0.944	0	40	DCAB	
C[C@H](NC(=O)N1CCC[C@H](NS(C)(=O)=O)C1)[C@@H]1CCCO1	48326006	GVNDOQOWEMSWHU-SRVKXCTJSA-N	319.427	0.277	0	40	DCAB	
Cn1nc(C(=O)NC2CC2)cc1OCC(=O)N1CCCCC1	57355348	PUDKLGTXRWAMIZ-UHFFFAOYSA-N	306.366	0.704	0	40	DCAB	
O=C(O)CCCNC(=O)Cn1nc(-c2ccco2)ccc1=O	61719782	HKQZDVSCFCZSOA-UHFFFAOYSA-N	305.290	0.484	0	40	DCAB	
CN(CC(=O)Nc1ccc(Cl)cn1)[C@H]1CCS(=O)(=O)C1	65440052	ZEDINILCFSDAHM-JTQLQIEISA-N	317.798	0.792	0	40	DCAB	
CN1CCO[C@H](CNC(=O)c2ccc(S(C)(=O)=O)cc2)C1	65564611	UCSNKRUNGWEIFU-GFCCVEGCSA-N	312.391	0.151	0	40	DCAB	
CC(=O)N1CCN(CCNC(=O)Nc2nnc(C)s2)CC1	65611089	WGLSFJGDZXEPRD-UHFFFAOYSA-N	312.399	0.132	0	40	DCAB	
O=C(NCCN1CCOCC1)[C@H]1CCC(=O)N1Cc1ccco1	72239619	LSDRXAUWFABLKP-CQSZACIVSA-N	321.377	0.219	0	40	DCAB	
Cc1cc(C)c(CNC(=O)CCc2c(C)nc[nH]c2=O)c(=O)[nH]1	72277348	RUDLJGOHPDBSRI-UHFFFAOYSA-N	316.361	0.632	0	40	DCAB	
Cc1cc(C)nc(N2CCN(C(=O)c3ccn(C)n3)CC2)n1	72368475	BSEFIMGPJDUKNE-UHFFFAOYSA-N	300.366	0.789	0	40	DCAB	
Cc1noc([C@H](C)OC(=O)[C@H]2CCCCN2S(C)(=O)=O)n1	78985958	JQTDKPIYZFHMPF-WCBMZHEXSA-N	317.367	0.796	0	40	DCAB	
COCCN1CC[C@H](N(Cc2nnc(C3CC3)n2C)C(C)=O)C1	84671392	DGLCNADAKMYFHS-AWEZNQCLSA-N	321.425	0.762	0	40	DCAB	
C[C@H](Cn1ccnc1)NC(=O)NCCN1CCCCCC1=O	89904429	UVVAITKVGLNOIY-CYBMUJFWSA-N	307.398	0.973	0	40	DCAB	
CN(C)c1ccc([C@H](O)CNC(=O)C(=O)Nc2ccon2)cc1	90611893	YXOQYLAWPCFMKD-GFCCVEGCSA-N	318.333	0.529	0	40	DCAB	
O=C(N=c1[nH]cc[nH]1)[C@@H]1CC(=O)N(c2n[nH]c3ccccc23)C1	95477047	OCKJYAQUZYUYDG-SECBINFHSA-N	310.317	0.700	0	40	DCAB	
COc1nc(C)cc(C)c1-c1noc(Cn2ncn(C)c2=O)n1	96004392	VSLYGDRGXDSQEV-UHFFFAOYSA-N	316.321	0.701	0	40	DCAB	
COc1cc(N2CC[C@@H]3O[C@H](C(=O)NCC4CC4)C[C@@H]32)ncn1	96064740	ZEZFUGWYDYCREM-AVGNSLFASA-N	318.377	0.748	0	40	DCAB	
CC(=O)NCC(=O)N1Cc2nccn2C[C@@H](CN2CCCC2)C1	96188393	KVYHIPJODYOHDS-CQSZACIVSA-N	319.409	0.073	0	40	DCAB	
O=C(NCCNC(=O)N1CCC[C@@H](CO)C1)c1ccc(F)cc1	98033069	FGBVVAKIWSIYOI-GFCCVEGCSA-N	323.368	0.969	0	40	DCAB	
COc1ccc2c(c1)C(=O)N(C)C(=O)/C2=C/N1CCOCC1	102946786	WPATZIKHYGWVQZ-GXDHUFHOSA-N	302.330	0.981	0	40	DCAB	
CCCCNc1ccc(S(=O)(=O)NCCO)cc1C(=O)O	217588594	KCWBIEJRJURJDY-UHFFFAOYSA-N	316.379	0.867	0	40	DCAB	
Cc1nccnc1CC[C@H]1COCCN1S(=O)(=O)N(C)C	257237563	HHBCNYMOWBEJNF-LBPRGKRZSA-N	314.411	0.225	0	40	DCAB	
CC(=O)N1C[C@H](NC(=O)Cc2ccc(Cl)cc2)[C@H](C(N)=O)C1	257264384	LUCVQSWDPABSJY-OLZOCXBDSA-N	323.780	0.331	0	40	DCAB	
O=C(Cn1cccn1)N[C@@H]1CCC[C@@H](Oc2cccnc2)[C@@H]1O	257285143	PFVMIFQLPNIRGX-IIAWOOMASA-N	316.361	0.755	0	40	DCAB	
CN(C)C(=O)[C@@H]1CN(C(=O)CCc2ccccc2)CCN1C	257286862	PNJHBMZTPXPQDH-HNNXBMFYSA-N	303.406	0.850	0	40	DCAB	
Cn1ccc(C(=O)N2C[C@@H](O)[C@H](N3CCC(F)(F)CC3)C2)n1	257313977	UUXLPWWOZDJYFA-VXGBXAGGSA-N	314.336	0.337	0	40	DCAB	
COc1cccc(C(=O)NCC(=O)N2CCC[C@H]2C(=O)O)c1	263375784	ASFWHLPLIVYLTF-LBPRGKRZSA-N	306.318	0.501	0	40	DCAB	
CN(C)C(=O)COC[C@H]1CCOC12CN(C(=O)C1(F)CC1)C2	306141311	VRQDYXQYHWPGPX-LLVKDONJSA-N	314.357	0.211	0	40	DCAB	
CCS(=O)(=O)NCC(=O)N1CCN(C2CCC2)C[C@H](C)C1	521925554	VOTUIHPASQVAEV-LBPRGKRZSA-N	317.455	0.259	0	40	DCAB	
CC[C@@H](C)N1CCC[C@@]2(CN(CCS(C)(=O)=O)C2=O)C1	585099600	RWKVSGBRSFMXRM-OCCSQVGLSA-N	302.440	0.754	0	40	DCAB	
Cn1cc(C(=O)N2CCOC[C@H](Cc3cncnc3)C2)cn1	607855162	SBAFHKOJZVLHHO-CYBMUJFWSA-N	301.350	0.541	0	40	DCAB	
Cc1nc(C(=O)N(CC(C)C)C[C@@H]2COC[C@@H](O)[C@H]2O)co1	643585899	ATQFINYIYSALRM-BNOWGMLFSA-N	312.366	0.449	0	40	DCAB	
Cc1cc(C)nc(N2CCN(c3cc(O)nc(O)n3)CC2)n1	1565519701	WYARCEFSDUNMIY-UHFFFAOYSA-N	302.338	0.621	0	40	DCAB	
CC(C)N1CCO[C@H]2CN(C(=O)c3ncn(C)n3)CC[C@H]2C1	1565546291	XUMRAJLUUSEAND-STQMWFEESA-N	307.398	0.386	0	40	DCAB	
CN(C)c1cccc(C(=O)N2CC(N3CCNC(=O)C3)C2)c1	1889077762	GOHOCBRDXVIMSF-UHFFFAOYSA-N	302.378	0.009	0	40	DCAB	
COCCNc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O	40477492	FMAOQRYQPKKVGP-UHFFFAOYSA-N	307.393	0.552	0	40	DCAB	
CCOC(=O)[C@@]1(C)N[C@@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@H]21	4883589	ULEMRGJHRPAYEQ-VEABSNGSSA-N	306.318	0.477	0	40	DCAB	
Cc1cnc(C(=O)N2CCCN(CC(=O)N(C)C)CC2)cn1	32831268	FRLMAXROHYRDPC-UHFFFAOYSA-N	305.382	0.021	0	40	DCAB	
NS(=O)(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1	22409444	WDEOVWVCCRHUGM-UHFFFAOYSA-N	304.393	0.509	0	40	DCAB	
CC(C)Cn1nc(C(=O)N(C)CC(N)=O)c2ccccc2c1=O	46979505	DCAYAGKHEAOCDT-UHFFFAOYSA-N	316.361	0.610	0	40	DCAB	
CC[C@@H](C)NC(=O)CN1CCN(c2cncc(OC)n2)CC1	75139873	BYHUPJNWQIJBEF-GFCCVEGCSA-N	307.398	0.522	0	40	DCAB	
CNC(=O)[C@@H]1CCCCN1S(=O)(=O)c1c(C)noc1C	24686402	PDTBZEGCFHQHQB-JTQLQIEISA-N	301.368	0.581	0	40	DCAB	
C[C@@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)NC(N)=O	26298668	IHYKXKHYYWUYHL-JTQLQIEISA-N	302.338	0.455	0	40	DCAB	
CC(=O)N1CCCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	44891842	WQNMFDWKOBWJJF-HNNXBMFYSA-N	304.346	0.907	0	40	DCAB	
C[C@@H](CNC(=O)[C@H](C)S(C)(=O)=O)N1CCc2ccccc21	44952187	SBHIWGXQICCJPH-RYUDHWBXSA-N	310.419	0.987	0	40	DCAB	
Cn1ncc(C(=O)N2CCC(CC(N)=O)CC2)c1-n1cccc1	44955614	YIBDYYFKIJWHLP-UHFFFAOYSA-N	315.377	0.938	0	40	DCAB	
O=C(OCC(=O)N1CCCC1)c1ccc(-n2cnnn2)cc1	3416982	RJCUAERLUCJQPB-UHFFFAOYSA-N	301.306	0.442	0	40	DCAB	
CC(C)NC(=O)NC(=O)COC(=O)[C@H]1COc2ccccc2O1	6054993	PBUSUTFACLBIFU-GFCCVEGCSA-N	322.317	0.604	0	40	DCAB	
O=C1CO[C@]2(CN1)COCCN(C(=O)OCc1ccccc1)C2	91302933	BKQHTVQPQIDGHU-INIZCTEOSA-N	320.345	0.541	0	40	DCAB	in-vitro
COC(=O)C[C@@H](NS(C)(=O)=O)c1ccc(OC)c(OC)c1	8277555	ONDAICGXXIFISZ-SNVBAGLBSA-N	317.363	0.857	0	40	DCAB	
CCCNC(=O)CN1CCN([C@@H](C(N)=O)c2ccccc2)CC1	71892845	GCMTXRMHIPIMTP-MRXNPFEDSA-N	318.421	0.357	0	40	DCAB	
NC(=O)[C@@H](c1ccccc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1	71892810	BDTMWPSIDKIBHJ-LSDHHAIUSA-N	317.389	0.536	0	40	DCAB	
Cc1cnn(C[C@@H]2CCCN2C(=O)[C@H]2CCCN(C(N)=O)C2)c1	71866864	BWUPKFSIMPKOBS-KBPBESRZSA-N	319.409	0.973	0	40	DCAB	
C[C@H](O)CN1CCN(C(=O)c2cc3ccccc3[nH]c2=O)CC1	75602874	JYMHXDAQCIMWAY-LBPRGKRZSA-N	315.373	0.667	0	40	DCAB	
CCc1n[nH]c([C@H]2CN(C(=O)c3cn(C)nc3C)CCO2)n1	83830042	FYFJNIAOCNRKHN-LLVKDONJSA-N	304.354	0.623	0	40	DCAB	
CCN(C)[C@H](C(=O)O[C@@H](C)C(=O)NC(N)=O)c1ccccc1	71921376	SMGGKXCBFQDLNG-JQWIXIFHSA-N	307.350	0.806	0	40	DCAB	
C[C@@H]1CN(C(=O)Cn2nnc3ccccc3c2=O)C[C@@H]1N(C)C	78894731	ONTWNBGLUXZOKG-RISCZKNCSA-N	315.377	0.200	0	40	DCAB	
CC[C@@]1(C)NC(=O)N(CC(=O)N[C@@H]2CCc3nccn3C2)C1=O	97198257	HNDPZBCLRNXFEV-MEBBXXQBSA-N	319.365	0.035	0	40	DCAB	
NC(=O)c1cc([C@H]2CCCN(C(=O)NC[C@@H]3CCCO3)C2)n[nH]1	95410057	JAZCUTKJNAJYRA-QWRGUYRKSA-N	321.381	0.577	0	40	DCAB	
CC1(C)COCCN1C(=O)CN1CCN(c2ccccn2)CC1	73052759	HBPGYQOXOGEAGU-UHFFFAOYSA-N	318.421	0.841	0	40	DCAB	
Cn1cc(N2CCN(C[C@H](O)c3ccccc3)CC2=O)cn1	98018779	WFZWGGDIDNYUAK-HNNXBMFYSA-N	300.362	0.802	0	40	DCAB	
Cc1cc(=O)oc2ccn(C[C@H]3CCS(=O)(=O)C3)c(=O)c12	1547205834	QDIQFHXRXFYCLG-SNVBAGLBSA-N	309.343	0.698	0	40	DCAB	
COc1ccc2c(c1OC)C(=O)N1CC(=O)N(CC(=O)O)[C@H]21	218710459	HXAFANVPAOCXFS-ZDUSSCGKSA-N	306.274	0.085	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCCN(c3ccccn3)CC2)c1	72345758	OFVAVBMBSOZJJH-UHFFFAOYSA-N	321.406	0.716	0	40	DCAB	
O=C(c1c(-n2cnnn2)sc2c1CCC2)N1CCOCC1	40286853	LEMOSECOCLVPFO-UHFFFAOYSA-N	305.363	0.685	0	40	DCAB	
CN(C)C(=O)CCNC(=O)[C@H]1CCC(=O)N1Cc1cccs1	223294091	DIEUAOIDTFAPDJ-GFCCVEGCSA-N	323.418	0.834	0	40	DCAB	
CS(=O)(=O)NCCN1CC[C@@H]2[C@@H](CCCN2C2CC2)C1	195544697	BGPPRHXOMFBJTR-GXTWGEPZSA-N	301.456	0.484	0	40	DCAB	
Cc1noc([C@H]2C[C@@H]3CCN(S(=O)(=O)N(C)C)C[C@H]3O2)n1	96042739	GELAVGUEVWAMHU-HBNTYKKESA-N	316.383	0.336	0	40	DCAB	
Cn1cnc(S(=O)(=O)NC[C@]2(O)CCc3ccccc32)c1	96025815	VTMVLBMYCZYFNF-CQSZACIVSA-N	307.375	0.532	0	40	DCAB	
CS(=O)(=O)N1CCc2c(CNC(=O)C3CC3)cncc2C1	96189501	GXKYFYFFDDSLQJ-UHFFFAOYSA-N	309.391	0.426	0	40	DCAB	
CS(=O)(=O)N1CCO[C@H]2CC[C@H]1[C@H]2Oc1ncccc1F	247555735	XFSINBFTYCCYFJ-SDDRHHMPSA-N	316.354	0.791	0	40	DCAB	
Cc1nc(O)cc([C@@H]2CN(C(=O)c3nccn3C)CCO2)n1	257328332	XFENKYMJQRMUHG-NSHDSACASA-N	303.322	0.438	0	40	DCAB	
O=C(c1n[nH]c2ccccc12)N1C[C@@H](O)[C@H](N2CCCC2)C1	257280410	OKSPJCGRTUJXMZ-ZIAGYGMSSA-N	300.362	0.844	0	40	DCAB	
Cc1ccnc([C@@H]2CCN(C3CCN(S(C)(=O)=O)CC3)C2)n1	257214669	CMYPYGPMKRYWNB-CYBMUJFWSA-N	324.450	0.998	0	40	DCAB	
O=C1CO[C@H]2CN(Cc3nccs3)C[C@@H]2N1C1CCOCC1	257244142	IKBLANTXKOBSPG-STQMWFEESA-N	323.418	0.734	0	40	DCAB	
Cc1cc(C(=O)NC[C@@](C)(O)C(=O)O)c2c(C)nn(C)c2n1	262558259	VNWDAKAPIUKGHU-CQSZACIVSA-N	306.322	0.151	0	40	DCAB	
O=S1(=O)C[C@@H](NCCNCc2cccc(Cl)c2)[C@@H](O)C1	575421406	QKOUQXKPYZDAAX-OLZOCXBDSA-N	318.826	0.177	0	40	DCAB	
CN(C)N(Cc1cccc(F)c1)[C@H]1CS(=O)(=O)C[C@@H]1O	575420129	GDKJKJBYKPGWPA-STQMWFEESA-N	302.371	0.262	0	40	DCAB	
CCCc1nnc(N2C(=S)N[C@H]3CS(=O)(=O)C[C@@H]32)s1	575423097	OAXQYFYYWPBZCR-BQBZGAKWSA-N	318.449	0.351	0	40	DCAB	
O=C(NC1CC1)C1=NO[C@@H]2CN(C(=O)c3cccc(F)c3)C[C@H]12	585108994	LRTWZENDWXXNFT-QWHCGFSZSA-N	317.320	0.931	0	40	DCAB	
CCn1c(=O)[nH]c(=O)c2cc(C(=O)NCC(F)(F)F)cnc21	43085999	QDPKZCMLVJFWBN-UHFFFAOYSA-N	316.239	0.397	0	40	DCAB	
CC1CCN(CCNC(=O)NC[C@H]2CCS(=O)(=O)C2)CC1	48754816	HETPNKIENBJJFD-CYBMUJFWSA-N	317.455	0.452	0	40	DCAB	
COc1ccc(CNC(=O)CNC(=O)NC[C@@H]2CCCO2)cc1	64430022	KESOMRLITDOYAP-AWEZNQCLSA-N	321.377	0.790	0	40	DCAB	
NS(=O)(=O)Cc1ccc(CNC(=O)Nc2cn[nH]c2)cc1	65453958	YZPYGDTUWIRFKW-UHFFFAOYSA-N	309.351	0.520	0	40	DCAB	
CO[C@H]1[C@H](CNC(=O)CCn2ccnc2C)COC[C@H]1OC	1615130954	UBPKDKWFCPHWMA-NFAWXSAZSA-N	311.382	0.374	0	40	DCAB	
CCOC(=O)C(SC1=NC(=O)C[C@H](C)N1)C(=O)OCC	16682132	UBHILQPOEHRULP-ZETCQYMHSA-N	302.352	0.479	0	40	DCAB	
Cn1ncc2c(N3CCC[C@H](NC(=O)C4CC4)C3)ncnc21	1058097186	OSLUGEZIWOHRKE-NSHDSACASA-N	300.366	0.858	0	40	DCAB	
CN(C)C[C@]1(O)CCN(S(=O)(=O)c2cccc(F)c2)C1	257261459	LHKHHZPQIROQDA-CYBMUJFWSA-N	302.371	0.513	0	40	DCAB	
COCCCN1CCO[C@H]2CN(C(=O)c3cn(C)nc3C)C[C@@H]21	2056223790	BFRYTPJUVYWTRP-GJZGRUSLSA-N	322.409	0.290	0	40	DCAB	
COc1ccc(NC(=O)CN2C(=O)CSCC2=O)c(OC)c1	2710699	ODIGITTZBDODEG-UHFFFAOYSA-N	324.358	0.744	0	40	DCAB	
CCn1c(=O)c2c(nc(Br)n2CC)n(C)c1=O	16839486	OLBJFTCWWMJGFY-UHFFFAOYSA-N	301.144	0.699	0	40	DCAB	
CNC(=O)[C@@H]1C[C@@H]2CN(Cc3cccc(OC)c3)C[C@@H]2N1C	2055715732	FCYPWKFRWUEXSR-KBMXLJTQSA-N	303.406	0.946	0	40	DCAB	
Cc1ccc(C)c(NC(=O)C(=O)NCCN2CCOCC2)c1	19831331	AVIOOEHUUVSTGY-UHFFFAOYSA-N	305.378	0.690	0	40	DCAB	
CN(C)c1cccc(C(=O)N2CC(N3C(=O)[C@@H]4C[C@H]4C3=O)C2)c1	585386439	BBMVMKDWZRHGGM-ZIAGYGMSSA-N	313.357	0.582	0	40	DCAB	
CN(C)C(=O)N1CCN(C[C@H](O)COc2ccccc2)CC1	30968917	VOCDXRZPZKTFFT-AWEZNQCLSA-N	307.394	0.726	0	40	DCAB	
O=C(NCCn1cccn1)c1ccc(S(=O)(=O)NC2CC2)o1	40556399	SKYXZEPHUCTYEY-UHFFFAOYSA-N	324.362	0.347	0	40	DCAB	
O=C1CCC(C(=O)OCC(=O)N2CCCc3ccccc32)=NN1	4349113	MLLANPWEUVXTOX-UHFFFAOYSA-N	315.329	0.775	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C)N(S(C)(=O)=O)C2)cc1	4503935	OBFGXCTYNODBOY-NSHDSACASA-N	318.420	0.607	0	40	DCAB	
COCCn1nnnc1[C@H](C(C)C)N1CCC(C(N)=O)CC1	4862122	IXSNETADVWOWQC-LBPRGKRZSA-N	310.402	0.214	0	40	DCAB	
Cn1ccc(CN2CCC[C@H](C(=O)N3CCOCC3)C2)cc1=O	51530953	HUCHQPFFNGYECB-HNNXBMFYSA-N	319.405	0.456	0	40	DCAB	
CCn1nccc1[C@H]1C(C(N)=O)=C(C)Nc2nc(SC)nn21	20607135	OTJBVPRVBMRBAA-JTQLQIEISA-N	319.394	0.991	0	40	DCAB	
O=C1[C@H]2[C@@H]3C[C@H]([C@H](O)[C@H]3O)[C@H]2C(=O)N1c1ccc(Cl)cc1	100927007	YVRFAOHIQMOIAQ-PJGZEUCASA-N	307.733	0.817	0	40	DCAB	
COC(=O)C1(NS(=O)(=O)c2cnn(C)c2)CCC(C)CC1	56107725	GXCIMJWYCWAWEY-UHFFFAOYSA-N	315.395	0.820	0	40	DCAB	
C[C@H](CNC(=O)NC[C@@H](c1ccco1)N(C)C)N1CCOCC1	44949267	PIBVQLIEQPUJRY-KGLIPLIRSA-N	324.425	0.902	0	40	DCAB	
COc1cc(C)c(CN2CCN(C[C@@H](O)CO)CC2)cc1OC	22780800	FVKVSBKVYGIOQT-OAHLLOKOSA-N	324.421	0.483	0	40	DCAB	
CCN1CCC[C@@H]1CNC(=O)C(=O)NCCc1ccccc1	4700432	IKAZYGDMROOJEG-OAHLLOKOSA-N	303.406	0.946	0	40	DCAB	
NC(=O)NC(=O)COC(=O)c1cc(O)c2ccccc2c1O	7003950	GJQLHJXLNGJZHW-UHFFFAOYSA-N	304.258	0.603	0	40	DCAB	
Cc1cc(C(=O)NC[C@@H](O)COc2ccc3c(c2)OCO3)[nH]n1	67845934	ZBMJXFVAMGIGJU-SNVBAGLBSA-N	319.317	0.617	0	40	DCAB	
C[C@@H](O)CN1CCN(Cc2cnn(-c3ccccc3)n2)CC1	71877456	OMCKKUFXZGQKJK-CQSZACIVSA-N	301.394	0.766	0	40	DCAB	
O=C(C[C@H]1OCCc2sccc21)N1CCN(CCO)CC1	84618265	ZNMYTWQWMFTFJO-CYBMUJFWSA-N	310.419	0.889	0	40	DCAB	
C[C@H](CNC(=O)Cn1cnnn1)N1CCc2ccccc2C1	89900770	SNQYFXBZOBDZBN-GFCCVEGCSA-N	300.366	0.236	0	40	DCAB	
CC(=O)Nc1nc(C(=O)N(CC(N)=O)C2CCCC2)cs1	95954267	JEERSXUOBHUQCP-UHFFFAOYSA-N	310.379	0.972	0	40	DCAB	
COC(=O)[C@@H](C)CNS(=O)(=O)c1ccc(NC(C)=O)cc1	79112605	XKGDLDNDJLXYQB-VIFPVBQESA-N	314.363	0.732	0	40	DCAB	
CC(C)NC(=O)NC[C@H]1OC[C@@H](NCc2cccnc2)[C@@H]1O	77264908	JIKSJLYHPWXEMF-MCIONIFRSA-N	308.382	0.007	0	40	DCAB	biogenic,in-vitro
COC(=O)c1cc(C)nc(N2CCN(c3ncccn3)CC2)n1	72240738	PHOJKQXXNQRFAY-UHFFFAOYSA-N	314.349	0.688	0	40	DCAB	
C[C@@]1(F)CNCCN(C(=O)c2ccc(-n3ccnc3)nn2)C1	566009078	ACOUUSNVXSIBFD-CQSZACIVSA-N	304.329	0.436	0	40	DCAB	
CCOC(=O)N1CCN(C(=O)c2nnc3ccccc3n2)CC1	46088244	FZBUONYGORIFBB-UHFFFAOYSA-N	315.333	0.939	0	40	DCAB	
COC(=O)CNC(=O)Cn1nc(-c2ccc(F)cc2)ccc1=O	49550436	YXWRXTYZGTZWRQ-UHFFFAOYSA-N	319.292	0.339	0	40	DCAB	
CCN1CCC[C@H]1CNC(=O)[C@@H](c1ccccc1)n1cnnn1	95480041	GERXNURKBQFOMK-LSDHHAIUSA-N	314.393	0.863	0	40	DCAB	
COCCN1CCOC[C@@]2(CCCN(Cc3cnn(C)c3)C2)C1	96049461	HHIFVIXGAURVJK-KRWDZBQOSA-N	322.453	0.981	0	40	DCAB	
CCS(=O)(=O)N1C[C@H]2OCCN(Cc3ccccc3)[C@@H]2C1	96470427	WYXJSGJXAGVNOJ-HUUCEWRRSA-N	310.419	0.921	0	40	DCAB	
Cn1nccc1CCC(=O)N1CC[C@](O)(CN2CCCC2)C1	257212740	CESNSFLYGLSDKV-INIZCTEOSA-N	306.410	0.412	0	40	DCAB	
CS(=O)(=O)c1cn[nH]c1C[C@@H]1CCCN(Cc2c[nH]cn2)C1	257267785	MISSNZYUYFZVAE-NSHDSACASA-N	323.422	0.991	0	40	DCAB	
CC(=O)N1CCN(Cc2cccc(C)n2)[C@@H](C(=O)N(C)C)C1	257231320	GGDWEARDGNWCTI-OAHLLOKOSA-N	304.394	0.511	0	40	DCAB	
Cc1cc(CC[C@@H]2CN(CC3(O)CCOCC3)CCO2)ncn1	257342873	ZQLHBDBNVXNIEH-MRXNPFEDSA-N	321.421	0.960	0	40	DCAB	
CC(C)N1CCN(C(=O)Cc2ccc(F)cc2)[C@@H](C(N)=O)C1	257313548	UTCDFHAXNHRNME-CQSZACIVSA-N	307.369	0.775	0	40	DCAB	
CNC(=O)/C=C/CNC(=O)[C@H]1CC(=O)N(c2ccc(C)cc2)C1	575617871	RKUIGSOUVUWNKL-OOPCZODUSA-N	315.373	0.766	0	40	DCAB	
CC(C)S(=O)(=O)N1CC[C@H](N[C@@H]2CCN(C)C2=O)[C@H](C)C1	72300508	IPZPTBIRFXYAGV-FRRDWIJNSA-N	317.455	0.255	0	40	DCAB	
COc1cccc(S(=O)(=O)N2CC[C@@H](S(C)(=O)=O)C2)c1	96025296	MGIYVQPMIKTABK-GFCCVEGCSA-N	319.404	0.503	0	40	DCAB	
Cc1nccc(N2CCC3(CC2)OC(=O)N2CCNC[C@H]23)n1	1549161042	JHGSLVKFFZOZLY-LBPRGKRZSA-N	303.366	0.548	0	40	DCAB	
CC(=O)[C@@H](C)n1c(=O)c2c(nc3n(C)c(C)cn23)n(C)c1=O	5144565	OEESKDUVKRYPCE-MRVPVSSYSA-N	303.322	0.145	0	40	DCAB	
CCOc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(C)nc32)cc1	12114153	PXAGCLUIRHYZPR-UHFFFAOYSA-N	313.317	0.915	0	40	DCAB	
COc1ccc(NC(=O)CN2CCCC2)cc1S(N)(=O)=O	15376647	BDYROFHDQVTSMU-UHFFFAOYSA-N	313.379	0.377	0	40	DCAB	
Cc1nnc2c(N3CCN(C(=O)[C@H]4CCOC4)CC3)nccn12	245171666	XOWCVFJDQGDHQC-LBPRGKRZSA-N	316.365	0.118	0	40	DCAB	
Cc1ccc(C(=O)COC(=O)CN2C(=O)CN(C)C2=O)cc1	24418396	VDRPQGBEUAQKOW-UHFFFAOYSA-N	304.302	0.615	0	40	DCAB	
CN(C)c1ccnc(N2CCN(CC3(O)CCCC3)CC2)n1	2087122334	DBPUOHCQEIKNJB-UHFFFAOYSA-N	305.426	0.970	0	40	DCAB	
CCOC(=O)C1=NN[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]12	4481389	IUVQLEITIGXDTB-NXEZZACHSA-N	305.265	0.206	0	40	DCAB	
Cn1nccc1-c1ccc(CNC(=O)Cn2ncccc2=O)cn1	575621091	YAZDAQDLPYSNLH-UHFFFAOYSA-N	324.344	0.355	0	40	DCAB	
CCOc1ccc(C(=O)NC(=S)Nc2nnn(C)n2)cc1	558141	AMWYFWLHRTZIDD-UHFFFAOYSA-N	306.351	0.736	0	40	DCAB	
C[C@H](Cn1cccn1)NC(=O)C1CCN(S(C)(=O)=O)CC1	31398884	KJFBTJQKGLIWCE-LLVKDONJSA-N	314.411	0.059	0	40	DCAB	
CCc1nnc(NC(=O)Cn2cnc3c(cnn3C)c2=O)s1	11474275	CFTNDSMWEXEFBR-UHFFFAOYSA-N	319.350	0.183	0	40	DCAB	
CCN1CCC[C@H]1CNc1c(NCCCN(C)C)c(=O)c1=O	101687159	ANERIDNGZRGAPZ-LBPRGKRZSA-N	308.426	0.542	0	40	DCAB	
Cn1cc(S(=O)(=O)NCCc2ccc(C(=O)O)cc2)cn1	36908956	DRUUFEMFTVXZRY-UHFFFAOYSA-N	309.347	0.639	0	40	DCAB	
CC(=O)OC12C3[C@@H]4[C@H]1C1[C@@H]2[C@H]3C4(Br)C12OCCO2	100716966	XZCCOLJFEOMFTM-ALBZLBGDSA-N	313.147	0.930	0	40	DCAB	
CC(C)NC(=O)NC(=O)[C@@H](C)Nc1ccc2[nH]c(=O)[nH]c2c1	52774037	FQKUDENHALUURL-MRVPVSSYSA-N	305.338	0.891	0	40	DCAB	
COc1cc(N2CC[C@H]3[C@H]2CCN3CC(=O)N(C)C)ncn1	108526021	HRRGDYYSJQXNJG-NWDGAFQWSA-N	305.382	0.226	0	40	DCAB	
C[C@@H](C(=O)O)N(C)S(=O)(=O)c1ccc2c(c1)OCCO2	54053483	DMUUSWBTWASHDV-QMMMGPOBSA-N	301.320	0.551	0	40	DCAB	
O=C(c1ccncc1)N1CCC[C@@H](C(=O)N2CCOCC2)C1	23315212	URBZKZRVADNNBR-CQSZACIVSA-N	303.362	0.793	0	40	DCAB	
Cc1noc(C)c1CN1CCN(C(=O)[C@H](C)n2cncn2)CC1	47091733	FDCCMBAJGAGBOB-LBPRGKRZSA-N	318.381	0.788	0	40	DCAB	
COc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@H](O)[C@H]4O)[C@@H]3C2=O)cc1	100927003	VQUYMXMZIHBLKK-LHEWDLALSA-N	303.314	0.172	0	40	DCAB	
O=C(NCC1CCN(C(=O)[C@@H]2CCCO2)CC1)[C@@H]1CCCO1	1456990	XYSSQLSRICWXBQ-KBPBESRZSA-N	310.394	0.699	0	40	DCAB	
NS(=O)(=O)N1CCN(Cc2c(F)cccc2Cl)CC1	44895669	ROUCRKPUVNTWPC-UHFFFAOYSA-N	307.778	0.800	0	40	DCAB	
O=C(NCCCO)C(=O)Nc1ccccc1C(=O)NC1CC1	408708175	HHPWTKUJVWZAIP-UHFFFAOYSA-N	305.334	0.016	0	40	DCAB	
CC(=O)N1CCN(C(=O)NCc2ccc3c(c2)OCCO3)CC1	48324855	UHBBZJUTUYFDHY-UHFFFAOYSA-N	319.361	0.832	0	40	DCAB	
O=C(NC[C@@H](O)c1ccccc1F)N[C@H]1CCS(=O)(=O)C1	48303145	QEXLETAVQKQXKC-JOYOIKCWSA-N	316.354	0.345	0	40	DCAB	
O=C1CN(S(=O)(=O)c2cccc(Br)c2)CCN1	5120213	GVPBKAJFZXQIMB-UHFFFAOYSA-N	319.180	0.570	0	40	DCAB	
CC(C)N1C(=O)C(=O)N(CC(=O)N2CCc3ccccc32)C1=O	6436059	NVPKTPOFDFIIDT-UHFFFAOYSA-N	315.329	0.775	0	40	DCAB	
CN(C)CC(=O)N1CCN(C(=O)C=C(C2CC2)C2CC2)CC1	65625769	JUJIAWVZXKAXOC-UHFFFAOYSA-N	305.422	0.965	0	40	DCAB	
Cc1ccc(NC(=O)Cn2cnc3c2c(=O)[nH]c(=O)n3C)cc1	4619578	ZMDGANRVWJYFDS-UHFFFAOYSA-N	313.317	0.370	0	40	DCAB	
O=C(Cn1nnc2ccccc21)N1CCN(c2ncccn2)CC1	6647045	JCNRLJZMDQXSAY-UHFFFAOYSA-N	323.360	0.570	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCN2CCCC[C@H]2C1	71839861	AQPNWICGBZHVEG-LBPRGKRZSA-N	320.393	0.001	0	40	DCAB	
C[C@@H](C(=O)NC[C@H]1CCCO1)N1CCn2c(nnc2C2CC2)C1	71880912	JXIGXFOXDHWMJS-WCQYABFASA-N	319.409	0.655	0	40	DCAB	
COCc1ccccc1CNC(=O)CN1CCC(C(N)=O)CC1	71810492	PNEGEMHWKDVOOK-UHFFFAOYSA-N	319.405	0.647	0	40	DCAB	
Cc1cc(C)n(C[C@H]2CCCCN2C(=O)Cn2cnnn2)n1	75129621	NADLPBXECOZDDY-CYBMUJFWSA-N	303.370	0.568	0	40	DCAB	
C[C@@H](O)CNC(=O)C1=NN(Cc2ccc(F)cc2)C(=O)CC1	97403804	WMEVKFJYSLQLFF-SNVBAGLBSA-N	307.325	0.801	0	40	DCAB	
Cc1nnc2c(N3CCC(NC(=O)C4CC4)CC3)nccn12	548286202	NCIVUUXVYQTTGV-UHFFFAOYSA-N	300.366	0.928	0	40	DCAB	
CS(=O)(=O)N1CC[C@H](Cc2ccc(-c3cncnc3)nn2)C1	72366220	CYTPPTSCPVUCCV-LLVKDONJSA-N	319.390	0.758	0	40	DCAB	
Cc1cc(=O)[nH]c(C2CCN(C(=O)c3ccn(C)n3)CC2)n1	72364227	QTBLVAKQNNGNRL-UHFFFAOYSA-N	301.350	0.832	0	40	DCAB	
CN(C)S(=O)(=O)CCC(=O)N1CCc2ccc(F)cc21	192190316	YJDWYUJPPZMBSG-UHFFFAOYSA-N	300.355	0.996	0	40	DCAB	
O[C@H](COc1ccc(-n2cccn2)cc1)CN1CCOCC1	96484808	WKCWMOMFEADLRA-HNNXBMFYSA-N	303.362	0.944	0	40	DCAB	
CC(C)CN1C[C@@H]2[C@H](C1)c1nc(N(C)C)ncc1CS2(=O)=O	96251909	YHESLPBUFNXTBK-QWHCGFSZSA-N	324.450	0.895	0	40	DCAB	
CS(=O)(=O)N[C@H]1CCN(C(=O)Cc2ccc(F)cc2)C1	96408593	RGSCNRWJUULBPB-LBPRGKRZSA-N	300.355	0.518	0	40	DCAB	
O=S(=O)(c1cccs1)N1CC[C@](O)(CN2CCCC2)C1	257214376	CLTGUVVSGIKJTI-ZDUSSCGKSA-N	316.448	0.969	0	40	DCAB	
CO[C@@H]1CCC[C@@H](NC(=O)c2ccnc(NC(C)=O)c2)[C@H]1O	257265840	MAOWPRMVSMHEKX-YRGRVCCFSA-N	307.350	0.698	0	40	DCAB	
CCn1nc(C(C)C)cc1C(=O)N1CC[C@H]2OCC(=O)N[C@H]2C1	257223442	DXJDROIUPGSPST-GXTWGEPZSA-N	320.393	0.756	0	40	DCAB	
CNC(=O)[C@H]1CNCCN1C(=O)CCN(C)c1ccc(F)cc1	257299227	RPEKHIVPBORKKS-CQSZACIVSA-N	322.384	0.198	0	40	DCAB	
O=c1/c(=C/N2CCOCC2)sc2nc(-c3ccncc3)nn12	256055870	XDQZVBVFAWSZBN-LUAWRHEFSA-N	315.358	0.002	0	40	DCAB	
CN(C)Cc1cnc([C@@H]2CN(C(=O)c3cnccn3)CCO2)[nH]1	257343838	ZUPYWUKZVZCHGQ-ZDUSSCGKSA-N	316.365	0.475	0	40	DCAB	
Cc1nc(O)cc([C@@H]2CCCN2S(=O)(=O)c2cn[nH]c2)n1	257298498	RLZAKMMIEARASS-NSHDSACASA-N	309.351	0.740	0	40	DCAB	
COCCN1CN(S(=O)(=O)c2ccc(F)c(F)c2)CC1=O	282380439	IZTJDJSYUNDXDL-UHFFFAOYSA-N	320.317	0.402	0	40	DCAB	
O=C([C@H]1CCCCN1C(=O)[C@H]1CCCO1)N1C[C@@H]2CNC[C@@H]2C1	390833371	GQXFHDKWIPVCIE-LXTVHRRPSA-N	321.421	0.224	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CCN(C=O)CC2)cc1Cl	13671773	SZHZWJYCRLNSDD-UHFFFAOYSA-N	318.782	0.811	0	40	DCAB	
CCCCc1nc2n(n1)[C@H](C(=O)NC[C@@H]1CCCO1)CC(=O)N2	17055752	ZYSPAUXSOXRKHG-QWRGUYRKSA-N	321.381	0.799	0	40	DCAB	
O=C([C@@H]1CN(Cc2nnc3n2CCC3)CCO1)N1CCCC1	1889101430	VMHMRLXWEOOYFI-LBPRGKRZSA-N	305.382	0.048	0	40	DCAB	
CCOCC(=O)N[C@@H]1CCc2onc(C(=O)NCC3CC3)c2C1	2055745765	YUPPZQAWVJERRI-LLVKDONJSA-N	321.377	0.824	0	40	DCAB	
CCOC(=O)c1nnc2n(c1=O)CCN2c1ccc(OC)cc1	34936022	BTUBCOSAVKMXTN-UHFFFAOYSA-N	316.317	0.975	0	40	DCAB	
CS(=O)(=O)NCCCNC(=O)c1cnn(-c2ccccc2)c1	31218434	XZLMPCZUZBKCFN-UHFFFAOYSA-N	322.390	0.541	0	40	DCAB	
CN(CC(N)=O)S(=O)(=O)c1ccc(OC(F)(F)F)cc1	45744693	XFVRESSMUCFJDH-UHFFFAOYSA-N	312.269	0.691	0	40	DCAB	
Cn1c(=O)ccn(CC(=O)N2CCc3sccc3C2)c1=O	32922920	AJMMISHUAJMWFJ-UHFFFAOYSA-N	305.359	0.193	0	40	DCAB	
Cn1c(=O)c2c(nc(Cl)n2C[C@@H]2CCCCO2)n(C)c1=O	21838537	FBSAGNGJDAZFLH-QMMMGPOBSA-N	312.757	0.656	0	40	DCAB	
C[C@@H](NC(=O)c1ccc[nH]c1=O)c1ccc(S(N)(=O)=O)cc1	21910981	AVHIARSUNNSBKM-SECBINFHSA-N	321.358	0.513	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CCCN(C(=O)c2n[nH]c3ccccc23)C1	41653016	ZNOPAYYTMOYVAX-SNVBAGLBSA-N	322.390	0.717	0	40	DCAB	
Cc1cc(N2CCCC[C@H]2CNS(C)(=O)=O)n2ncnc2n1	58194045	LEXFFWBGYVJDLU-NSHDSACASA-N	324.410	0.341	0	40	DCAB	
CS(=O)(=O)c1ccc(C(=O)NCc2nnc3n2CCC3)cc1	12731757	WDXWYQXULYYUSL-UHFFFAOYSA-N	320.374	0.558	0	40	DCAB	
COc1ncccc1CNC(=O)NC[C@H](C)N1CCOCC1	48938909	IFWKAPFFAXQVSY-LBPRGKRZSA-N	308.382	0.610	0	40	DCAB	
O=C(NCc1ccncc1)C(=O)Nc1cccc(-n2cnnc2)c1	49547642	AGRLUPBEFMFKGE-UHFFFAOYSA-N	322.328	0.917	0	40	DCAB	
CN1CC[C@@H](C(=O)N2CCN(C[C@H](O)c3ccccc3)CC2)C1	69737530	BGQCNEMKLKBLDL-SJORKVTESA-N	317.433	0.816	0	40	DCAB	
CN1C[C@@H](C(=O)N2CCCN(Cc3cscn3)CC2)CC1=O	69776791	OYAQCUKACDVRNU-LBPRGKRZSA-N	322.434	0.656	0	40	DCAB	
COc1ccc2c(COC(=O)CCNC(N)=O)cc(=O)oc2c1	17746228	RFJQKYQPHKXTKJ-UHFFFAOYSA-N	320.301	0.903	0	40	DCAB	
O=C(COC(=O)c1ccc[nH]c1=O)Nc1ccc2c(c1)OCO2	16045215	FNPATGSZJXNDDQ-UHFFFAOYSA-N	316.269	0.899	0	40	DCAB	
COc1ccc(C(=O)O)cc1S(=O)(=O)NC[C@H]1CCCO1	21505520	JOMKTTJHQVRIBJ-SNVBAGLBSA-N	315.347	0.851	0	40	DCAB	
NC(=O)[C@H](c1ccccc1)N1CCC[C@H](N2CCNC2=O)C1	71830560	VRAWLFBVBURTFU-KBPBESRZSA-N	302.378	0.703	0	40	DCAB	
CN(CC(N)=O)C(=O)CCCn1cc(Br)cn1	71829958	KPCRTSBZSXGYBU-UHFFFAOYSA-N	303.160	0.370	0	40	DCAB	
O=[S@@](CCN1CCO[C@H](Cn2cncn2)C1)c1ccccc1	72253385	LHCXILIVVDTNIW-RCDICMHDSA-N	320.418	0.787	0	40	DCAB	
CCN1N=C(C(=O)N2C[C@H](C)[C@H](N3CCOCC3)C2)CCC1=O	76051990	DZOQGKGAKOPFEK-GXTWGEPZSA-N	322.409	0.164	0	40	DCAB	
Cc1cnn(CCC(=O)N2CCO[C@@H](c3nc(C)n[nH]3)C2)c1	76044846	VHJYDPWFFFPLPW-GFCCVEGCSA-N	304.354	0.608	0	40	DCAB	
Cn1cc([C@@H]2C[C@@H]2C(=O)N2CCN([C@@H]3CCC[C@@H]3O)CC2)cn1	78789454	OLRZRQYPOUXKPK-JONQDZQNSA-N	318.421	0.581	0	40	DCAB	
CCS(=O)(=O)CCN1CC[C@@H](N(C)Cc2ncc(C)o2)C1	84811057	WSZRBEBMDZCEPK-CYBMUJFWSA-N	315.439	0.924	0	40	DCAB	
Cc1nc(N2CCN(CCO)CC2)[nH]c(=O)c1CCC(C)C	24252088	YFDRALQPVDKEEU-UHFFFAOYSA-N	308.426	0.781	0	40	DCAB	
CCn1ncc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)c1C(N)=O	36610946	JKEOJYLVOZMOHJ-MKHNBGRSSA-N	318.333	0.463	0	40	DCAB	
COC(=O)c1ccc(S(=O)(=O)N2CCCn3ncnc32)cc1	78556768	KZLISDLYRNHOLR-UHFFFAOYSA-N	322.346	0.664	0	40	DCAB	
NC(=O)Cn1nc(-c2ccc(Cl)cc2)cc(C(=O)O)c1=O	225963268	WVWNUXWZUUXBBG-UHFFFAOYSA-N	307.693	0.747	0	40	DCAB	
Cn1cc(CN2C[C@H]3OCC[C@H]3[C@H](C(=O)NC3CCC3)C2)cn1	97953397	XDNPECFWHWGDQN-ARFHVFGLSA-N	318.421	0.926	0	40	DCAB	
COc1ccc(OCC(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)cc1	257273251	NFVYSOBXEIPHFI-HZPDHXFCSA-N	320.389	0.742	0	40	DCAB	
CN1C(=O)CCC[C@H]2CN(CC(=O)Nc3nncs3)CC[C@H]21	257205543	AZOVHMBIEHPTBO-WDEREUQCSA-N	323.422	0.809	0	40	DCAB	
COc1cccc(CN2CCN(C(C)=O)[C@@H](C(=O)N(C)C)C2)c1	257320742	VYJVGUZIZCNTBP-MRXNPFEDSA-N	319.405	0.816	0	40	DCAB	
COc1ccc(CC(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)cc1	257240092	HSABMKBGSNPFCP-HZPDHXFCSA-N	304.390	0.905	0	40	DCAB	
CN(C(=O)c1cnn(C)c1)[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O	257289639	PZOHBMSJLIKBJJ-RBSFLKMASA-N	322.409	0.106	0	40	DCAB	
CC(C)CN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)CCn1cccc1	585288194	QTBZKGPQVVWUKA-INMHGKMJSA-N	324.421	0.731	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CCn2nccc2CN1Cc1ccco1	585096725	BGHMQVKDBKTAFD-LBPRGKRZSA-N	324.406	0.800	0	40	DCAB	
CC(C)c1nc(CN(C)[C@@H]2CCN(CCn3cncn3)C2)no1	78891737	DNHUMBRFAMYQTI-CYBMUJFWSA-N	319.413	0.991	0	40	DCAB	
C[C@@H]1CN([C@H](C)CNC(=O)N[C@H](C)c2nncn2C)C[C@@H](C)O1	106567706	KIUMMGJDGMFOEX-FDYHWXHSSA-N	324.429	0.673	0	40	DCAB	
Cc1nccc(NC(=O)N2C[C@@H](CO)[C@H](c3cnn(C)c3)C2)n1	570587743	YMTOSBFNKSPVEZ-STQMWFEESA-N	316.365	0.758	0	40	DCAB	
CO[C@H]1[C@H](CNC(=O)CC2(O)CCCCC2)COC[C@H]1OC	1615129300	LIMIMDZORAOZCA-NFAWXSAZSA-N	315.410	0.864	0	40	DCAB	
COC(=O)c1sccc1S(=O)(=O)N1CCCNCC1	15423949	RIHRZFRQMOGEIV-UHFFFAOYSA-N	304.393	0.519	0	40	DCAB	
O=C(NCCCO)c1ncn2c1CC[C@H](C(=O)NCC1CC1)C2	2055713587	KTNDXXOSDPLSGF-LBPRGKRZSA-N	320.393	0.084	0	40	DCAB	
CNC(=O)[C@]1(n2cccn2)CCCN(C(=O)c2cscn2)C1	2055771766	VYKOXUOJOXDNRR-AWEZNQCLSA-N	319.390	0.717	0	40	DCAB	
CCCCN(C)CCNC(=O)c1c(O)nc2ccccn2c1=O	20356078	BAZCTMQNLYIESC-UHFFFAOYSA-N	318.377	0.862	0	40	DCAB	
CN(C)S(=O)(=O)N1CCN(c2ccc(C3CC3)nn2)CC1	575619070	GAQMCNJTQWJTJD-UHFFFAOYSA-N	311.411	0.282	0	40	DCAB	
COc1ccccc1N1CCN([C@H](C)C(=O)NC(N)=O)CC1	7588201	KNJHPZOBKOXLOH-LLVKDONJSA-N	306.366	0.401	0	40	DCAB	
CNS(=O)(=O)c1cccc(CNC(=O)c2ccccn2)c1	31749222	KIXUPBFINVATHG-UHFFFAOYSA-N	305.359	0.920	0	40	DCAB	
CC(NCc1ccc2c(c1)OCO2)=C1C(=O)NC(=O)NC1=O	101087162	KWNNIBQQIGMZKE-UHFFFAOYSA-N	303.274	0.145	0	40	DCAB	
C[C@H](OC(=O)c1nccnc1N)C(=O)NCc1cccs1	32776170	KWWQESKTDNOMQV-QMMMGPOBSA-N	306.347	0.982	0	40	DCAB	
CC[C@@H](C)C(=O)N1CCN(S(=O)(=O)c2ccn(C)c2)CC1	32753559	XEKQMAWOABBWJL-GFCCVEGCSA-N	313.423	0.904	0	40	DCAB	
Cc1ccc(-c2nnn(Cc3cc(=O)n(C)c(=O)n3C)n2)cc1	11283116	JWAWJJUBXPQVHF-UHFFFAOYSA-N	312.333	0.094	0	40	DCAB	
COCCN1C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)CC1=O	33449895	HFAOQWIGEVTKAR-QWRGUYRKSA-N	300.355	0.097	0	40	DCAB	
Cn1nc(C(=O)NCc2cnn(-c3ccccc3)c2)ccc1=O	22993063	AXMOXIQPLQXRKV-UHFFFAOYSA-N	309.329	0.896	0	40	DCAB	
CS(=O)(=O)c1ccc2c(c1)SC1=NS(=O)(=O)CCN12	3268329	SZBVYHUBUZEJIT-UHFFFAOYSA-N	318.401	0.702	0	40	DCAB	
CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)[C@@H]1C[C@@H]1C(=O)O	37828229	ONFAOOKKYIVFNF-RQJHMYQMSA-N	307.331	0.664	0	40	DCAB	
C[C@H](Cn1ccnc1)NC(=O)c1cccnc1N1CCOCC1	48129116	TVHLUWRRQLWFKB-CYBMUJFWSA-N	315.377	0.933	0	40	DCAB	
CC(=O)N1CCC[C@H]1C(=O)NCc1ccnc(-n2cccn2)c1	40510785	HDKWUBOMHVVXKE-AWEZNQCLSA-N	313.361	0.894	0	40	DCAB	
C[C@@H](NC(=O)CCOc1ccccc1)C(=O)N1CCOCC1	62885618	ZWJHRBFDJXYMJC-CYBMUJFWSA-N	306.362	0.819	0	40	DCAB	
O=C(CN1CCN(C(=O)[C@@H]2CCCO2)CC1)Nc1nccs1	17066429	MCXPYVXKLXZKGJ-NSHDSACASA-N	324.406	0.405	0	40	DCAB	
COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@H]1C(=O)O	4044665	NHKYSERBWAEUMK-SDBXPKJASA-N	321.285	0.948	0	40	DCAB	biogenic
CCn1cnnc1CNCc1c(C)nn(C)c1N1CCOCC1	65479732	KEMCAYRRTOPRHI-UHFFFAOYSA-N	319.413	0.466	0	40	DCAB	
CCn1c(CCC(N)=O)nn(CN2CCO[C@H](C)C2)c1=S	14138140	YZXSWLULLKJXQF-SNVBAGLBSA-N	313.427	0.530	0	40	DCAB	
COc1ccc(CCNC(=O)CSc2nnnn2C)cc1	6643588	SGQSMWNQTYHGCB-UHFFFAOYSA-N	307.379	0.670	0	40	DCAB	
COCC(=O)N1CCN(Cc2ncc(C)c(OC)c2C)CC1	67227003	SEZYTWYPZNJVTK-UHFFFAOYSA-N	307.394	0.998	0	40	DCAB	
COC(=O)C1(NC(=O)Cn2nc(C)ccc2=O)CCCCC1	67747178	BIDGRWPMJSHWCU-UHFFFAOYSA-N	307.350	0.544	0	40	DCAB	
O=C1NCCCC[C@H]1NCc1cnc(N2CCOCC2)nc1	71816991	WPIJATHXMCJGEZ-CYBMUJFWSA-N	305.382	0.072	0	40	DCAB	
COc1ccccc1CCNC(=O)CN1C(=O)N[C@H](C)C1=O	95947363	HQNWTOGFXCORFB-SNVBAGLBSA-N	305.334	0.294	0	40	DCAB	
COCC(=O)N1CCC2(CC1)C[C@H](CN1CCN(C)CC1)O2	306139664	TWVAASASDJPFTB-CQSZACIVSA-N	311.426	0.030	0	40	DCAB	
CCOC(=O)[C@]1(N)[C@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)CC	218476547	COJCJSSZCHXXEK-DYEKYZERSA-N	315.366	0.987	0	40	DCAB	
COCCc1nsc(N2CCC[C@@H](NS(C)(=O)=O)C2)n1	131416306	RWUFEQCCBSASPZ-SECBINFHSA-N	320.440	0.245	0	40	DCAB	
COCCNC(=S)Nc1ccc(N2CCN(C)CC2)nc1	223886169	YEAJZVHKRGFLCQ-UHFFFAOYSA-N	309.439	0.766	0	40	DCAB	
COC(=O)CCNC(=O)Cn1nc(-c2cccs2)ccc1=O	49548619	FAJWIABGJYCFBI-UHFFFAOYSA-N	321.358	0.651	0	40	DCAB	
O=C1COC(=O)N1[C@@H]1CCN(S(=O)(=O)c2cccs2)C1	225703275	XDTCGMMIEPBHRU-MRVPVSSYSA-N	316.360	0.490	0	40	DCAB	
CC(C)(C)OC(=O)N1CCN(c2cc3n[nH]c(=O)n3cn2)CC1	96530715	BUGDFEVDAPVMFH-UHFFFAOYSA-N	320.353	0.475	0	40	DCAB	
O=C([C@@H]1CCCO1)N1CCc2nnc(Cn3cccc3)n2CC1	96259878	KISKQFSMSRQBCQ-ZDUSSCGKSA-N	315.377	0.692	0	40	DCAB	
Cc1cccc(O[C@H]2COCCN(C(=O)N3CCOCC3)C2)n1	96296467	LYEQRDMZZPETIB-CQSZACIVSA-N	321.377	0.922	0	40	DCAB	biogenic,in-vitro
CN(C)CCN1CCO[C@H]2CN(C(=O)c3ccccn3)C[C@H]21	96081698	YTCSYPPZRUXRPX-CABCVRRESA-N	304.394	0.168	0	40	DCAB	
Cc1nc(C(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)nn1-c1ccccc1	257321157	WAIDYRMGXPRWPJ-MGPQQGTHSA-N	316.361	0.580	0	40	DCAB	
CC(=O)N1CCN(C(=O)CCOc2ccccc2)[C@@H](C(N)=O)C1	257303172	SGBIMDTXPPQUKP-CQSZACIVSA-N	319.361	0.000	0	40	DCAB	
C[C@@H]1C[C@@H]1C(=O)N1CC2(C[C@@H](OCC(=O)N(C)C)CCO2)C1	575402918	DSGXBXCKORUEQH-AGIUHOORSA-N	310.394	0.507	0	40	DCAB	
CN1CC[C@@H](C(=O)N2CCN(c3ccccn3)CC2)CC1=O	44293742	YORZONRBYKSBRV-CYBMUJFWSA-N	302.378	0.599	0	40	DCAB	
Cn1nc(C(=O)N2CCC(Cn3ccnc3)CC2)ccc1=O	62017567	QGORNVVFEBVIFF-UHFFFAOYSA-N	301.350	0.529	0	40	DCAB	
COc1ccc(C(=O)N2CCC3(CC2)NC(=O)NC3=O)cc1	11694024	IKMNWLPPYMSBQG-UHFFFAOYSA-N	303.318	0.509	0	40	DCAB	
COc1cncc(O[C@@H]2CCCN(C(=O)[C@@H]3CCOC3)C2)n1	225500009	RECMMEVHCMYMCI-VXGBXAGGSA-N	307.350	0.892	0	40	DCAB	
NS(=O)(=O)c1ccc(CCNC(=O)c2csnn2)cc1	20894191	LZHDVISHSGSSFI-UHFFFAOYSA-N	312.376	0.158	0	40	DCAB	
Cn1cnc(C(=O)N2CCC3(CC2)C[C@H](N2CCCC2)CO3)n1	1565541842	ANRQGWRBWCPQMS-ZDUSSCGKSA-N	319.409	0.675	0	40	DCAB	
O=c1[nH]c(=S)[nH]c(O)c1Cc1c(O)nc(=S)[nH]c1O	3672462	OKJVIKIFSLBTHA-UHFFFAOYSA-N	300.321	0.593	0	40	DCAB	
COc1nc(OC)nc(N2CCC(C(=O)NC3CC3)CC2)n1	4965351	YOAYAADXQJNXMM-UHFFFAOYSA-N	307.354	0.384	0	40	DCAB	
Cn1cc(-c2ccc(CNC(=O)N3CCNC3=O)cn2)cn1	575617336	VSDXTLXLPUQGFB-UHFFFAOYSA-N	300.322	0.717	0	40	DCAB	
O=C(NC[C@@]1(OCCO)CCOC1)[C@@H]1COc2ccccc2O1	617717454	HTTPBUXAFPYNGT-HOCLYGCPSA-N	323.345	0.111	0	40	DCAB	
COc1ccc(C[C@](C)(O)CNC(=O)c2cn(C)nn2)cc1	206706257	HTPMBBOMEJFJGV-HNNXBMFYSA-N	304.350	0.547	0	40	DCAB	
CC[C@H](Sc1ccnc2c1c(=O)n(C)c(=O)n2C)C(=O)O	10217114	ZYONSWDJAKVKEL-ZETCQYMHSA-N	309.347	0.588	0	40	DCAB	
CC(=O)N1CCCN(C(=O)c2ccc(S(C)(=O)=O)cc2)CC1	53355947	JFMJMCFRNPPJKT-UHFFFAOYSA-N	324.402	0.785	0	40	DCAB	
CCONC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O	53720004	QXARSILRTWKHNL-OAHLLOKOSA-N	303.318	0.448	0	40	DCAB	
O=C1NC[C@@]23C=C[C@H](O2)[C@H](C(=O)O)[C@@H]3C(=O)Nc2ccccc21	104028528	SCRYGNWYNGHETK-PVTKRXDGSA-N	314.297	0.393	0	40	DCAB	
CNS(=O)(=O)c1ccc(C)c(C(=O)N2CCO[C@H](C)C2)c1	54276928	YTHXPKDGYDDZKW-LLVKDONJSA-N	312.391	0.764	0	40	DCAB	
O=C(NCCn1cccn1)N1CCN(c2ccccn2)CC1	114970870	QCWDSMYJFSYYGL-UHFFFAOYSA-N	300.366	0.810	0	40	DCAB	
CC1(C)[C@H]2CC[C@@](C)(C2)[C@@H]1OC[C@H](O)CN(CCO)CCO	100831842	DDMGCGGKEMYWRP-HWMZRRJGSA-N	315.454	0.865	0	40	DCAB	
COc1ccc(NC(C)=C2C(=O)NC(=O)NC2=O)cc1OC	7977273	IBLZVUUAQBXWHV-UHFFFAOYSA-N	305.290	0.756	0	40	DCAB	
O=S(=O)(NC1CC1)c1ccc(OCCn2cnnn2)cc1	1423882	MDNCMHPHDYJKPS-UHFFFAOYSA-N	309.351	0.193	0	40	DCAB	
CCOCCNS(=O)(=O)c1ccc([C@@H]2CNC(=O)C2)cc1	20169135	ZORPPEHICDPRPL-LBPRGKRZSA-N	312.391	0.605	0	40	DCAB	
CN(C)[C@@H](CNC(=O)[C@@H]1CCCN(C(N)=O)C1)c1ccco1	48289063	QDSXEIZVLRBDIT-NEPJUHHUSA-N	308.382	0.789	0	40	DCAB	
Cc1cc(C)n(CC(=O)N2CCC[C@@H](NS(C)(=O)=O)C2)n1	48353992	RBQMJVFSJMHFAO-GFCCVEGCSA-N	314.411	0.040	0	40	DCAB	
c1cc(N2CCOCC2)ncc1CNc1ccc2nnnn2n1	12913554	WXUAHNUVYQZBRF-UHFFFAOYSA-N	312.337	0.363	0	40	DCAB	
CN1CC[C@H](C(=O)N2CCCc3c(C(N)=O)cccc32)CC1=O	49734558	OUFJMXZKOYPJMT-NSHDSACASA-N	315.373	0.933	0	40	DCAB	
C[C@@H](O)Cn1c(NCc2ccco2)nc2c1c(=O)[nH]c(=O)n2C	4318052	LKXCXMKURJAEPZ-MRVPVSSYSA-N	319.321	0.009	0	40	DCAB	
CN(C)[C@H](CNC(=O)Cn1cccnc1=O)c1cccs1	65592684	HGRXWDRIUIHXPZ-LLVKDONJSA-N	306.391	0.724	0	40	DCAB	
NC(=O)[C@H]1CN(S(=O)(=O)c2cc(F)ccc2Cl)CCO1	69621619	OQWQVDDZCBOBLW-SECBINFHSA-N	322.745	0.354	0	40	DCAB	
c1cc2nncn2nc1N1CCN(C[C@@H]2CCCCO2)CC1	69871072	OUIROYZLAXHMLY-ZDUSSCGKSA-N	302.382	0.815	0	40	DCAB	
O=C([C@H]1CSCN1C(=O)CCCn1ccnn1)N1CCCC1	94075317	WCYDEXCGLRTJIF-GFCCVEGCSA-N	323.422	0.582	0	40	DCAB	
CC(C)=CC(=O)N1CCN([C@H](C)C(=O)N2CCOCC2)CC1	71893416	OBYFHBSEYKCHDS-CQSZACIVSA-N	309.410	0.344	0	40	DCAB	
O=C1NC[C@@H](C(=O)NCC2CCN(Cc3ccccc3)CC2)N1	89834908	YHKOGYPOSZMBBG-HNNXBMFYSA-N	316.405	0.696	0	40	DCAB	
NC(=O)[C@@H](Nc1ncnc2c1cnn2CCO)c1ccccc1	97200240	AYRDHVNHULGLNU-LBPRGKRZSA-N	312.333	0.457	0	40	DCAB	
CCn1nc(C(=O)N2CCC[C@@H]2c2noc(C)n2)ccc1=O	76043571	ZZUKTLRYBXSHHI-LLVKDONJSA-N	303.322	0.932	0	40	DCAB	
Cc1cc(NC(=O)CN2CCO[C@H](c3nc(C)n[nH]3)C2)on1	76048462	UPBMUYBCQFFSAZ-JTQLQIEISA-N	306.326	0.422	0	40	DCAB	
C/C=C/C[S@](=O)CC(=O)N[C@H](C)C(=O)N1CCCCC1	95417646	JWOQHTMMVRLFEA-AODZZOSGSA-N	300.424	0.828	0	40	DCAB	
O=C(CN1CCC(NC(=O)C2CCC2)CC1)NC[C@H]1CCCO1	66156211	VPTJNHVCBJVKHZ-OAHLLOKOSA-N	323.437	0.662	0	40	DCAB	
CC(=O)N1CC(C(=O)N2CCC[C@@H](Cn3ccnc3C)C2)C1	72344553	QLJQOMZMOXFHOW-AWEZNQCLSA-N	304.394	0.908	0	40	DCAB	
O=c1[nH]cc(S(=O)(=O)Nc2c(F)cccc2F)c(=O)[nH]1	223283350	QBQMWVPARWVWJR-UHFFFAOYSA-N	303.246	0.142	0	40	DCAB	
CC(=O)N1Cc2nccn2C[C@H](CNC(=O)c2cnccn2)C1	96188678	YIHNDQXYEZFGHJ-LBPRGKRZSA-N	314.349	0.081	0	40	DCAB	
c1ncn(Cc2cnc3n2CCN(C[C@@H]2CCOC2)CC3)n1	96197007	XMJFXIKEKCDRMC-ZDUSSCGKSA-N	302.382	0.418	0	40	DCAB	
CS(=O)(=O)N1CCN(c2nc(C3CC3)nc3c2CCC3)CC1	96487528	HMGCXASCPYQBLG-UHFFFAOYSA-N	322.434	0.924	0	40	DCAB	
c1cnc(N2CCOC[C@]3(CCN(c4ncccn4)C3)C2)nc1	96062511	GXQULMARQNNVOD-INIZCTEOSA-N	312.377	1.000	0	40	DCAB	
Cn1ncc2c1CN(S(C)(=O)=O)C[C@H]2COc1cccnc1	96044666	SGTLRMRTIDOBNP-NSHDSACASA-N	322.390	0.753	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCC[C@@H](c3ccnc(O)n3)C2)c1	257273580	NHGFQEMDMYWJIG-SNVBAGLBSA-N	323.378	0.484	0	40	DCAB	
O=C(Nc1cnn(C[C@@H]2CCCCO2)c1)c1cc(O)nc(O)n1	390829190	WZRFNNSFHPTVHW-JTQLQIEISA-N	319.321	0.906	0	40	DCAB	
C[C@H](NC(=O)Cn1nnn(-c2cccs2)c1=O)c1ccco1	44892892	FRHLJGJTNLDAJM-VIFPVBQESA-N	319.346	0.961	0	40	DCAB	
O=C(NCCCn1ccnc1)c1cccnc1N1CCOCC1	55530989	SMPGCVFJHGYBMN-UHFFFAOYSA-N	315.377	0.935	0	40	DCAB	
C[C@H](c1ccccc1)N1C(=O)C(=O)N(CCn2cncn2)C1=O	69739297	NZJWCEJVVRGMGV-LLVKDONJSA-N	313.317	0.830	0	40	DCAB	
C[C@@]1(C(N)=O)CN(S(=O)(=O)c2cccc(F)c2)CCO1	72379559	JLXPEXATTGOTED-LBPRGKRZSA-N	302.327	0.091	0	40	DCAB	
CC(C)=CCC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	13515322	RMMXLHZEVYNSJO-QYSJADTOSA-N	316.394	0.496	0	40	DCAB	biogenic,in-vitro
O=C(NCCn1cnc2ccsc2c1=O)NC[C@@H]1CCCO1	238879116	OUOAITHJETYDBY-JTQLQIEISA-N	322.390	0.936	0	40	DCAB	
COc1cc(OC)nc(N2CCO[C@@H](C(=O)N3CCCC3)C2)n1	1889117819	OIMYRPATVYRVFS-LLVKDONJSA-N	322.365	0.321	0	40	DCAB	
C[C@H](NC(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)[C@H]1CCCO1	27893860	ZGYGEXLKSNNISN-QPUJVOFHSA-N	303.318	0.514	0	40	DCAB	
CC(=O)N1CCC(C(=O)N2CC(Oc3cccnc3)C2)CC1	238814167	BAVHLJJCSMDXIZ-UHFFFAOYSA-N	303.362	0.930	0	40	DCAB	
Cc1nn(Cc2noc(C(N)=O)n2)c(C)c1Br	1432160	DTGCXSMPZLQYOE-UHFFFAOYSA-N	300.116	0.793	0	40	DCAB	
COC(=O)C1=NN[C@@H]2C(=O)N(c3c(C)cc(C)cc3C)C(=O)[C@@H]12	100061361	IBSFJPURTCQVNL-MNOVXSKESA-N	315.329	0.602	0	40	DCAB	
Nc1c(S(=O)(=O)O)ccc2cc(S(=O)(=O)O)ccc12	1669730	VTYFKJMQQFAQJZ-UHFFFAOYSA-N	303.317	0.915	0	40	DCAB	
O=C(Cc1ccccc1)N[C@H](CCP(=O)(O)O)C(=O)O	2139987	LWEKZOMJMNLYAS-SNVBAGLBSA-N	301.235	0.366	0	40	DCAB	biogenic
CCN(CC)C[C@@H](O)CNC(=O)[C@H]1COc2ccccc2O1	2679837	ZVAXTJMUCHBWPY-SWLSCSKDSA-N	308.378	0.645	0	40	DCAB	
CC(C)NC[C@H](O)C(=O)N[C@H](C)[C@H]1COc2ccccc2O1	3152891	NOLYDRWVAQOLDK-TYNCELHUSA-N	308.378	0.690	0	40	DCAB	biogenic
C[C@H](O)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)O	3426343	AMMYKSFYQAISTF-ZANVPECISA-N	309.343	0.952	0	40	DCAB	in-vitro
O=C(NCc1ccncc1)C(=O)NC[C@@H]1COC2(CCCC2)O1	5352945	FJUDYGSQQADEOO-CYBMUJFWSA-N	319.361	0.500	0	40	DCAB	
CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)OCC(N)=O	7152617	DGVSXEUQANFHEX-LBPRGKRZSA-N	314.288	0.748	0	40	DCAB	
Cn1nc(Sc2ccc3c(c2)OCCO3)c(=O)n(C)c1=O	8401258	JRXXVMCSOGMRLO-UHFFFAOYSA-N	307.331	0.401	0	40	DCAB	
O=C(c1cc[nH]n1)N1CCC[C@@H](c2cc(=O)nc3n2CCC3)C1	19292542	RREXZFWTQSOFFN-LLVKDONJSA-N	313.361	0.932	0	40	DCAB	
COc1cc(CN[C@H]2CCS(=O)(=O)C2)cc(OC)c1OC	19772581	BGWJFCJYYMKETM-NSHDSACASA-N	315.391	0.989	0	40	DCAB	
COC(=O)C[C@H]1C(=O)NCCN1C(=O)c1ccc2c(c1)CCO2	25031812	GTIFOVXXGCBQPR-LBPRGKRZSA-N	318.329	0.125	0	40	DCAB	
CCCc1cc(C(=O)NC2CCN(CC(=O)NC)CC2)n[nH]1	25234407	KKVNKJXGGLDOQQ-UHFFFAOYSA-N	307.398	0.302	0	40	DCAB	
C[C@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)n1cnc2ccccc21	30604701	LZWRNOSAYVCVIU-GHMZBOCLSA-N	307.375	0.901	0	40	DCAB	
Cc1ccc(NC(=O)N[C@@H](C)CO)cc1NC(=O)N[C@H](C)CO	32779575	HSDWQNBWRAIATL-WDEREUQCSA-N	324.381	1.000	0	40	DCAB	
O=C(NC[C@@H]1CCS(=O)(=O)C1)[C@@H]1COc2ccccc2C1	44907996	ZHELTMDUAVAICM-AAEUAGOBSA-N	309.387	0.789	0	40	DCAB	
Cn1cc(NC(=O)Cn2cnc3ccc(F)cc3c2=O)cn1	47529477	NUVPKLIUHMALMH-UHFFFAOYSA-N	301.281	0.908	0	40	DCAB	
CNC(=O)CN1CCC(NC(=O)N2CCc3ccccc32)CC1	48326386	KKYQRCNVTIAFSQ-UHFFFAOYSA-N	316.405	0.969	0	40	DCAB	
C[C@]1(NC(=O)c2cc3ccccc3c(=O)[nH]2)CCS(=O)(=O)C1	48435276	UNCGUABKOVMJGO-HNNXBMFYSA-N	320.370	0.835	0	40	DCAB	
C[C@@H](NC(=O)[C@@H]1Cc2ccccc2O1)C(=O)N1CCOCC1	58379881	GDWFYOBYMCJJBN-RISCZKNCSA-N	304.346	0.354	0	40	DCAB	
COc1cc(C(=O)NCCCn2cncn2)cc2c1OCCO2	65402586	CMLXQMIKAFSTRF-UHFFFAOYSA-N	318.333	0.878	0	40	DCAB	
Cc1nc(C(C)C)sc1C(=O)N1CCN(CC(N)=O)CC1	65520123	MEYZBABNERLQEZ-UHFFFAOYSA-N	310.423	0.818	0	40	DCAB	
CC1CCN(CN2C(=O)[C@]3(CN4CCC3CC4)N=C2O)CC1	71795894	QCRNLUFXFKOKLX-MRXNPFEDSA-N	306.410	0.896	0	40	DCAB	
C[C@H]1CC(=O)NCCN1c1ccc2nnc(C(F)(F)F)n2n1	71889459	KBOGFHGADXMIQD-ZETCQYMHSA-N	314.271	0.858	0	40	DCAB	
Cc1csc([C@H]2CCCN(C(=O)CN3C(=O)CNC3=O)C2)n1	72298858	YDPTYMHYRVYHSP-JTQLQIEISA-N	322.390	0.709	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)N2C[C@H](C)[C@@H](N(C)C)C2)o1	76050709	QCIIPCSPMUPLRS-UWVGGRQHSA-N	315.395	0.210	0	40	DCAB	
Cc1cc(C)n(-c2ccc(N(C)CCNS(C)(=O)=O)nc2)n1	84105169	FQGXCKVBGKDLTJ-UHFFFAOYSA-N	323.422	0.870	0	40	DCAB	
O=C(C1CC1)N1CCN(c2cnnc(N3CCOCC3)c2)CC1	96121343	ZPPJHDUCSQOBQM-UHFFFAOYSA-N	317.393	0.372	0	40	DCAB	
C[C@H](NC(=O)c1ccn2nnnc2c1)c1nnc2ccccn12	96223659	DSRGWUWFLBSXEM-VIFPVBQESA-N	308.305	0.658	0	40	DCAB	
Cc1nc2n(n1)CCC[C@H]2NS(=O)(=O)CC[C@@H]1CCCO1	97015066	NUTCQMFINAKTIG-NWDGAFQWSA-N	314.411	0.910	0	40	DCAB	
C[C@@H](CO)NC(=O)C1=NN(Cc2ccc(F)cc2)C(=O)CC1	97403887	MOQOETYLXARXOJ-JTQLQIEISA-N	307.325	0.801	0	40	DCAB	
CNC(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	113967852	QJYASOSKKAFCLP-UHFFFAOYSA-N	300.380	0.987	0	40	DCAB	
COc1cc(C(=O)N2CCC[C@@H](S(N)(=O)=O)C2)ccc1F	127377470	CICDPDNJHOFYRR-SNVBAGLBSA-N	316.354	0.727	0	40	DCAB	
C[C@@H](C(=O)O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1	237507180	NINFOKPSIMLISW-NSHDSACASA-N	309.341	0.855	0	40	DCAB	
COC(=O)[C@H](C)[C@H](C)S(=O)(=O)NC(=O)Cc1ccsc1	252479636	BJBATGZFRUTXQF-BDAKNGLRSA-N	319.404	0.934	0	40	DCAB	
Cc1cn(C)c([C@H]2CCN(C(=O)Cn3nc(C)ccc3=O)C2)n1	257208831	BNTDTZDWLZYNMQ-ZDUSSCGKSA-N	315.377	0.610	0	40	DCAB	
Cc1cn(C)c([C@H]2CN(S(=O)(=O)N3CCCC3)CCO2)n1	257235945	HAELFVCFJAXQIH-GFCCVEGCSA-N	314.411	0.442	0	40	DCAB	
Cc1ncoc1C(=O)NC[C@]1(O)CCCN(c2cnccn2)C1	257312102	UMNQUAJAVKCKMV-OAHLLOKOSA-N	317.349	0.534	0	40	DCAB	
Nc1ncnc2c1ncn2[C@H]1CCN(C(=O)C2CC2)CC[C@@H]1O	257326864	WYYDNANEZQFIPD-QWRGUYRKSA-N	316.365	0.343	0	40	DCAB	
Cc1nccc([C@@H]2CCCN(C(=O)CN3CCOCC3)C2)n1	257330310	XNVAOVFOCNLDML-CQSZACIVSA-N	304.394	0.823	0	40	DCAB	
COCCN1CN(C(=O)[C@H]2CCc3ccc(OC)cc32)CC1=O	282567578	ZDYFXAJPPAXHRX-AWEZNQCLSA-N	318.373	1.000	0	40	DCAB	
COc1ccnc(N2CCN(c3ncnc4[nH]ncc34)CC2)n1	301108431	UZUMKXOEFZOCOC-UHFFFAOYSA-N	312.337	0.478	0	40	DCAB	
COCCn1cc2c(n1)[C@H](CNC(=O)[C@H]1[C@H]3COC[C@H]31)OCC2	1565550069	ONKNIQXMLOWQMV-CRWXNKLISA-N	321.377	0.152	0	40	DCAB	
COCC(=O)N1CC[C@]2(C1)CN(c1ccsc1)C(=O)CN2C	2055812507	FMCOITSVXYTSOD-HNNXBMFYSA-N	323.418	0.644	0	40	DCAB	
COC(=O)[C@H]1[C@H]2C=C[C@]3(CN(CCCOC(C)C)C(=O)[C@H]13)O2	2155454	QUBYIAGDCXXOFL-LMOYCYGVSA-N	309.362	0.757	0	40	DCAB	
CCOC(=O)[C@@H]1C[C@H](CN2C(=O)c3ccccc3C2=O)OC1=O	4410911	NXUPFKOOJSNJCJ-SKDRFNHKSA-N	317.297	0.777	0	40	DCAB	
Cc1nccn1-c1ncccc1NC(=O)[C@H]1CCS(=O)(=O)C1	57222136	LUKZWUYNWNJUEG-NSHDSACASA-N	320.374	0.949	0	40	DCAB	
CS(=O)(=O)NCCC(=O)N1CCC[C@H](C(F)(F)F)C1	44916127	MPADYOPNJRSDFM-QMMMGPOBSA-N	302.318	0.727	0	40	DCAB	
CCN(CCCNC[C@H]1CNc2ccnn2C1)S(C)(=O)=O	58307323	FNOSKSBTITUDFO-LBPRGKRZSA-N	315.443	0.186	0	40	DCAB	
O=C1NC(=O)[C@H](CC(=O)N2CCN(c3ccccc3F)CC2)N1	11499558	MGQRNHAKTROPGM-NSHDSACASA-N	320.324	0.072	0	40	DCAB	
C[C@H](C(=O)NC1CC1)N1CCN(Cc2nc(C3CC3)no2)CC1	29436009	JZAAMFZRJUZOGD-LLVKDONJSA-N	319.409	0.732	0	40	DCAB	
Cc1cnc(CN2CCC[C@@H](c3cc(C(N)=O)[nH]n3)C2)cn1	95402716	HKFYXZIWBNHMHQ-LLVKDONJSA-N	300.366	0.987	0	40	DCAB	
Cc1nc2ccc(NCC(=O)N3CCNC(=O)C3)cc2s1	48340930	GPHOPPVFAVLHRY-UHFFFAOYSA-N	304.375	0.975	0	40	DCAB	
Cc1ccnc2nc(C(=O)N3CCN(c4ncccn4)CC3)nn12	12976698	MGSSOPZSUPKJHS-UHFFFAOYSA-N	324.348	0.185	0	40	DCAB	
COCC(=O)N[C@H]1C[C@@H](c2nc(-c3ccncc3)no2)N(C)C1	20464189	XHJKHUYCUOOSJL-RYUDHWBXSA-N	317.349	0.639	0	40	DCAB	biogenic,in-vitro
CC(=O)N1CCN(Cc2nnnn2-c2ccc(F)cc2)CC1	23134373	OIRIYVRMMHTSGE-UHFFFAOYSA-N	304.329	0.466	0	40	DCAB	
NC(=O)[C@H]1CCN(S(=O)(=O)c2cnn(-c3ccccc3)c2)C1	65488647	HMVCWTDSDDSOIA-NSHDSACASA-N	320.374	0.368	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1	9531637	KJEQSSOEWWFVTH-UHFFFAOYSA-N	307.375	0.885	0	40	DCAB	
C[C@@H](OCc1ccccc1)C(=O)N1CCCN(CC(N)=O)CC1	71829307	SSNSRUQECGZWAP-CQSZACIVSA-N	319.405	0.611	0	40	DCAB	
CS(=O)(=O)N(Cc1ncc(C(=O)O)c(=O)[nH]1)c1ccccc1	20134304	YNHPBSSOJSRDFQ-UHFFFAOYSA-N	323.330	0.434	0	40	DCAB	
Cc1cc(NC(=O)CN2CCO[C@@H](Cn3cccn3)C2)no1	69392768	JISJQKQCHAOBQM-GFCCVEGCSA-N	305.338	0.519	0	40	DCAB	
Cc1cccn2c(=O)cc(CN3CCn4c(C)nnc4C3)nc12	69519458	KOQUNFBKKHQJPJ-UHFFFAOYSA-N	310.361	0.919	0	40	DCAB	
CCc1nc(CN2CCCc3ccc(S(N)(=O)=O)cc32)n[nH]1	97096310	FYKZRVYFUYDFDH-UHFFFAOYSA-N	321.406	0.967	0	40	DCAB	
Cn1c(=O)c2c(ncn2C[C@H](O)c2ccccc2)n(C)c1=O	8719786	WQGHUGJOXDNLKL-NSHDSACASA-N	300.318	0.167	0	40	DCAB	
CC(C)S(=O)(=O)N1CC[C@H](NCc2nccn2C)[C@@H](C)C1	72300627	PNJKVODPIZYTSN-STQMWFEESA-N	314.455	0.958	0	40	DCAB	
NC(=O)C1(NC(=O)Cn2cc(-c3ccccc3)nn2)CCCC1	89851239	BJQYYTZPWDUTMQ-UHFFFAOYSA-N	313.361	0.859	0	40	DCAB	
CCOC(=O)C[C@H](c1cnn(C)c1)c1oc(CO)cc(=O)c1O	72324580	HJGKCHPONZSXHS-LLVKDONJSA-N	322.317	0.656	0	40	DCAB	biogenic
CN(C)C(=O)[C@]1(C)CCCN(S(=O)(=O)c2cn(C)cn2)C1	72368823	MEZQYKBXIOJNLR-CYBMUJFWSA-N	314.411	0.299	0	40	DCAB	
CC[C@@H](C)N(CCO)S(=O)(=O)c1cc(C(=O)NC)n(C)c1	314505126	SGUFWXCLPQXVAI-SNVBAGLBSA-N	317.411	0.166	0	40	DCAB	
COCCNC(=O)C1CCN(c2nc(C)cc(OC)n2)CC1	35315741	ODELXQFLJSVGLD-UHFFFAOYSA-N	308.382	0.773	0	40	DCAB	
Cc1nc(N)cc([C@H]2CN(C(=O)c3cnn(C)c3)CCO2)n1	72387814	JUJHWHUWPIXFAU-GFCCVEGCSA-N	302.338	0.314	0	40	DCAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)OC)cc1	47497189	XBJAQXYFYBYZAZ-UHFFFAOYSA-N	303.336	0.163	0	40	DCAB	
CN(Cc1ccco1)C(=O)CN1CCC[C@@H]1Cn1cncn1	69617579	UQAYAOWHYOFNGG-CYBMUJFWSA-N	303.366	0.994	0	40	DCAB	
CS(=O)(=O)N1CCn2cc(CNC(=O)CC3CC3)nc2C1	96059461	BDVSUVNPKLMPCF-UHFFFAOYSA-N	312.395	0.075	0	40	DCAB	
C1CN(C[C@H]2CC[C@]3(COCCN(CC4CC4)C3)O2)CCO1	96052369	IFRHBCQUXJFFCV-SJORKVTESA-N	310.438	0.979	0	40	DCAB	
CC(C)CO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)CS(C)(=O)=O	96065752	IHWFEKQZZNQGEC-OUCADQQQSA-N	319.423	0.462	0	40	DCAB	
Cn1ccnc1C(=O)N[C@@H]1CN(CC2CC2)[C@@H]2CCCO[C@H]12	96056356	DVKFLSDPKPBDOH-MGPQQGTHSA-N	304.394	0.792	0	40	DCAB	
CCn1nc(C)cc1C(=O)N1Cc2ccnn2[C@@H](C(=O)NC)C1	247857673	YGPAMMJOYKESRM-CYBMUJFWSA-N	316.365	0.351	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(C)C)CCN1C(=O)COc1ccccc1	257329995	XMIIHHYMZGMWOM-HNNXBMFYSA-N	319.405	0.733	0	40	DCAB	
CN(C)C[C@]1(O)CCN(C(=O)CCc2cc(Cl)no2)C1	257342929	ZQRDTIQFGOMWTC-CYBMUJFWSA-N	301.774	0.786	0	40	DCAB	
Cc1c[nH]c([C@H]2CN(S(=O)(=O)c3cn(C)cn3)CCO2)n1	257212645	CEIKQHZSFWDSRU-SNVBAGLBSA-N	311.367	0.214	0	40	DCAB	
CN(C)C(=O)[C@]1(c2cnccn2)CCCN1Cc1ncc[nH]1	257340035	ZEFYNXJNAMLYGD-OAHLLOKOSA-N	300.366	0.779	0	40	DCAB	
CC(C)C(=O)N1Cc2ccnn2[C@H](CC(=O)N2CCOCC2)C1	575406864	WGGLLFVNCFUNJE-CQSZACIVSA-N	320.393	0.671	0	40	DCAB	
Cc1sc2ncn([C@@H]3CCN(CC(=O)O)C3=O)c(=O)c2c1C	663219538	PBULLCHDBPOHTB-SECBINFHSA-N	321.358	0.933	0	40	DCAB	
Cn1ncc2c(N3CCN(c4ncc(F)cn4)CC3)ncnc21	269522272	WCCDOLPDJPHBSC-UHFFFAOYSA-N	314.328	0.619	0	40	DCAB	
COc1ccc(CC(=O)N[C@H]2C[C@@H](CO)[C@H](O)C2)cc1OC	85469007	XWIMUYQFZPMMGW-RWMBFGLXSA-N	309.362	0.494	0	40	DCAB	
Cc1cnn(C[C@H]2CCCN2CC(=O)N2CCO[C@@H](C)C2)c1	106784526	RIKUNXFWGOREDD-LSDHHAIUSA-N	306.410	0.903	0	40	DCAB	
Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)O)cc1C	2641517	OSLPLWKKEQGSGL-JTQLQIEISA-N	301.320	0.510	0	40	DCAB	
O=C(NCc1nnc2ccc(N3CCCC3)nn12)[C@H]1CCOC1	238924145	ULXNYYOEHFEJGC-NSHDSACASA-N	316.365	0.377	0	40	DCAB	
Nn1c(SCC(=O)Nc2cccc(Cl)c2)nncc1=O	12347740	FHFUTCAFBLYGJW-UHFFFAOYSA-N	311.754	0.736	0	40	DCAB	
CN(C)C(=O)[C@]1(n2cccn2)CCCN(Cc2cn[nH]c2)C1	2055772494	NOWFLIDUQOGPIP-HNNXBMFYSA-N	302.382	0.686	0	40	DCAB	
c1n[nH]cc1CN1CCC2(CC1)C[C@H](N1CCOCC1)CO2	2055839590	WEEYWQYENGZOGR-HNNXBMFYSA-N	306.410	0.865	0	40	DCAB	
CC(C)=CCN1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)CC1	40475930	JEEUIWVDTVFDQI-ZDUSSCGKSA-N	300.424	0.532	0	40	DCAB	
CCOC(=O)N1CCN(C(=S)NC(=O)c2cccnc2)CC1	271161	LBXNGQYFOOMJCQ-UHFFFAOYSA-N	322.390	0.870	0	40	DCAB	
CCN1CCN(CC(=O)N2CC(=O)Nc3ccccc32)CC1	22029709	OICBLPXOBNXFKG-UHFFFAOYSA-N	302.378	0.609	0	40	DCAB	
O=C(C[C@H](NC[C@H]1CCCO1)C(=O)O)Nc1ccc(O)cc1	202812	XRBXDCNTCKGLNP-OLZOCXBDSA-N	308.334	0.943	0	40	DCAB	
Cn1c(Cn2nc(-c3ccccc3)ccc2=O)cc(=O)n(C)c1=O	40555858	VSUDGIBGEMDTIG-UHFFFAOYSA-N	324.340	0.356	0	40	DCAB	
COC(=O)C1=NN[C@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12	100872152	NCSPAOJVBXCTFA-CHWSQXEVSA-N	323.308	0.830	0	40	DCAB	
CC[C@H](C)N1CNc2c(c(=O)[nH]c(=O)n2Cc2cccnc2)C1	20573680	RDVXPWICKWCMGC-NSHDSACASA-N	315.377	0.963	0	40	DCAB	
COC(=O)C1=NN(N=O)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12	101020905	PZCCVITWUIVBNF-KOLCDFICSA-N	316.273	0.379	0	40	DCAB	
Cc1cc(C)n(C[C@H](C)CNC(=O)C2=NN(C)C(=O)CC2)n1	40541183	USKAVMVGXMYREA-SNVBAGLBSA-N	305.382	0.860	0	40	DCAB	
COc1ccc(NC(=O)C[C@H]2SC[C@H](C(=O)O)NC2=O)cc1	9288393	DQZWVUNXBSDSTJ-GHMZBOCLSA-N	324.358	0.709	0	40	DCAB	
COCCNC(=O)[C@H](C)S(=O)(=O)c1ccc(F)cc1F	32937282	CZZBOIGJGZJLHU-QMMMGPOBSA-N	307.318	0.890	0	40	DCAB	
O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)NC[C@@H]1CCCO1	21898820	TYXSULCMASYGJP-NSHDSACASA-N	317.345	0.375	0	40	DCAB	
C[C@@H]1CCCN(C(=O)[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)C1	20104807	NDYHLKMYPXNPJM-CHWSQXEVSA-N	317.455	0.763	0	40	DCAB	
CCN(CCOC(C)(C)C)CC(=O)N[C@H]1CCS(=O)(=O)C1	58245807	CVJFUFUBYQNPIX-LBPRGKRZSA-N	320.455	0.427	0	40	DCAB	
CC(=O)N(C)CC(=O)N1CCC[C@H](c2nnc3ccccn23)C1	44913342	SPMBAXIIRHZTAG-ZDUSSCGKSA-N	315.377	0.914	0	40	DCAB	
COc1c(CN[C@H]2CCS(=O)(=O)C2)c(C(C)C)nn1C	58405013	XTCTYXSHFRUUIL-JTQLQIEISA-N	301.412	0.829	0	40	DCAB	
C[C@H](Cc1ccco1)NC(=O)c1cn(CC(=O)N(C)C)nn1	71823885	UKWCVBSEWHFENQ-SNVBAGLBSA-N	305.338	0.320	0	40	DCAB	
CN1C[C@]2(CCCN(CC(=O)Nc3cnn(C)c3)C2)OC1=O	72151201	LJNGDVPTWPRCDW-AWEZNQCLSA-N	307.354	0.275	0	40	DCAB	
COc1ncnc(N)c1CN[C@H]1CCN(c2ncccc2F)C1	97036884	DOALLFUIRVRNDB-JTQLQIEISA-N	318.356	0.970	0	40	DCAB	
CNC(=O)NC(=O)[C@@H](c1ccccc1)N1CCn2ccnc2C1	97201428	GNFFKGBQPTUVFH-CQSZACIVSA-N	313.361	0.896	0	40	DCAB	
CC(=O)N1CCN([C@@H]2CN(Cc3cnc(C)cn3)C[C@H]2C)CC1	76055847	SBGNEVQJFNBQJB-CXAGYDPISA-N	317.437	0.769	0	40	DCAB	
CCN1C(=O)N[C@](C)([C@@H]2CCCN(CCn3cncn3)C2)C1=O	95402602	HTRKHEFNVIMKFV-IUODEOHRSA-N	320.397	0.321	0	40	DCAB	
CS(=O)(=O)N1CCc2cc(C(=O)NC3CCOCC3)ccc21	79022080	QFBWGCTXQCHBTE-UHFFFAOYSA-N	324.402	0.918	0	40	DCAB	
COc1cc([C@H]2CC(=O)N=C3N=CNN32)cc(OC)c1OC	409376293	WTOFHJFLNMLQLJ-SECBINFHSA-N	304.306	0.888	0	40	DCAB	
O=C(O)[C@H]1Cc2cc3c(cc2NC1=O)NC(=O)[C@H](C(=O)O)C3	3844926	TXWWSDYSYZWQMX-OCAPTIKFSA-N	304.258	0.077	0	40	DCAB	biogenic
COCC(=O)N1CCC[C@@H](c2n[nH]cc2S(C)(=O)=O)C1	72380894	YICMWXZZCBGRSC-SECBINFHSA-N	301.368	0.166	0	40	DCAB	
O=C(Nc1c[nH]ccc1=O)C(=O)N[C@@H](CO)Cc1ccccc1	44900755	XYOKMALEBUKLQC-GFCCVEGCSA-N	315.329	0.033	0	40	DCAB	
COCCNC(=O)[C@H]1C[C@@H]2CCN(Cc3ccncc3)C[C@@H]2O1	96043175	QCFRDHBKKPXHJG-XHSDSOJGSA-N	319.405	0.824	0	40	DCAB	
CCN(CC)C[C@@H]1OC[C@H](NC(=O)c2ccc(OC)cc2)[C@H]1O	514289569	VILZPNUGEJOVRQ-HRCADAONSA-N	322.405	0.895	0	40	DCAB	biogenic,in-vitro
CC(C)N(C)CCNC(=O)N1CCN(Cc2ccon2)CC1	96439892	XIFOLFISWUZWLH-UHFFFAOYSA-N	309.414	0.842	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CC[C@H](O)[C@@H](n2ccnc2)CC1	257206398	BDFGZVRNPKLPLL-STQMWFEESA-N	316.427	0.468	0	40	DCAB	
Cc1nc2ccccn2c1CC(=O)N[C@@]1(C)CCS(=O)(=O)C1	257292288	QKUSOZUJXQNSMV-HNNXBMFYSA-N	321.402	0.879	0	40	DCAB	
O=C1N[C@@H]2CS(=O)(=O)C[C@H]2N1c1nc2ccccc2s1	575423949	HJUVLIHFXLSVBY-RKDXNWHRSA-N	309.372	0.992	0	40	DCAB	
CCc1cnc(C(=O)N2CCC[C@@]2(COC)CC(N)=O)nc1	585276261	FKLNQQWLRCRNAT-HNNXBMFYSA-N	306.366	0.536	0	40	DCAB	
C[C@H]1C[C@@H]1C(=O)NCCC(=O)N1CCN(c2nccs2)CC1	31537500	AAOXOMDJANNKQZ-RYUDHWBXSA-N	322.434	0.954	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)N2CCOCC2)cc(C)c1C	16642797	KOCUWPNRDORZFZ-UHFFFAOYSA-N	312.391	0.684	0	40	DCAB	
O=S(=O)(NCCc1cn2ccccc2n1)N1CCOCC1	40488272	DASNPIJAKVFQEJ-UHFFFAOYSA-N	310.379	0.043	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=O)c2ccc3c(c2)CCO3)CC1	40512828	DKXAJFLRFBXNAW-UHFFFAOYSA-N	310.375	0.339	0	40	DCAB	
CC[C@@](C)(CNC(=O)CN1CCSC1=O)N1CCOCC1	40515338	DQFPZFKTQZQONM-AWEZNQCLSA-N	315.439	0.772	0	40	DCAB	
O=C(NCc1ccncc1)C(=O)NCc1ccc2c(c1)OCO2	6590525	LMTCLXXUGPBKQT-UHFFFAOYSA-N	313.313	0.743	0	40	DCAB	
CN1C[C@H](C(=O)N2CCN(Cc3ccccc3)CC2)CC1=O	32144420	LCVUBBDRJSTERL-OAHLLOKOSA-N	301.390	0.809	0	40	DCAB	
CN1CCCc2cc(NC(=O)N3CCO[C@@H](C(N)=O)C3)ccc21	51644317	OTCRWNXOMKGPGJ-CQSZACIVSA-N	318.377	0.787	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=S)N[C@@H]2C[C@H]3CC[C@H]2C3)CC1	102598417	SJVGEJSXUISJDM-SDDRHHMPSA-N	317.480	0.627	0	40	DCAB	
CCCn1c(=O)n(CC(=O)N(C)CC(N)=O)c2ccccc21	46979083	CKYTWJHTWIJRST-UHFFFAOYSA-N	304.350	0.157	0	40	DCAB	
NC(=O)C(NC(=O)c1cc(-c2ccccc2)cs1)C(N)=O	42788950	OEZQVYCSWNITPO-UHFFFAOYSA-N	303.343	0.484	0	40	DCAB	
CCN1CCN([C@H]2CCN(C(=O)CCn3cccn3)C2)CC1	106803931	XVBYYNMKIZXSPO-HNNXBMFYSA-N	305.426	0.512	0	40	DCAB	
O=C(C[C@@H]1NC(=O)NC1=O)NCc1ccc(-n2cccn2)cc1	57368102	GPYXBVVLJMFBRD-LBPRGKRZSA-N	313.317	0.087	0	40	DCAB	
COc1ccc(C(=O)NCCN2CCN(C)CC2)cc1OC	22830020	WTLIXPCQHUGHBC-UHFFFAOYSA-N	307.394	0.681	0	40	DCAB	
Cc1cc2nc(SCC(=O)N3CCOCC3)[nH]c(=O)c2[nH]1	57522184	MBUZLHIPZHSQBM-UHFFFAOYSA-N	308.363	0.511	0	40	DCAB	
CNC(=O)CS(=O)(=O)Cc1cc(Cl)c2c(c1)OCCO2	44909116	SCJWJLSIHWMHPZ-UHFFFAOYSA-N	319.766	0.772	0	40	DCAB	
Cc1cnc(C(=O)NC[C@H]([C@H]2CCOC2)N2CCOCC2)cn1	44911436	OJHYNOCFQBHERX-DZGCQCFKSA-N	320.393	0.252	0	40	DCAB	
COC(=O)[C@H](C)NC(=O)c1ccc(N2CCOCC2)c(F)c1	69616844	UGAMYGFGGCECEH-JTQLQIEISA-N	310.325	0.954	0	40	DCAB	
O=C(C[C@H]1SC(=O)NC1=O)Nc1ccc(O)c(C(=O)O)c1	5346721	XWKYVCRMRMMZPI-MRVPVSSYSA-N	310.287	0.771	0	40	DCAB	
O=C(O)CCC(=O)NCCCCCCNC(=O)CCC(=O)O	4657024	SFTAUCUOSGGSBV-UHFFFAOYSA-N	316.354	0.509	0	40	DCAB	
NC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1	5634306	BIGPZNAEIGTYAW-UHFFFAOYSA-N	315.420	0.834	0	40	DCAB	
O[C@@H](CNCc1cnn(-c2ccccc2)n1)CN1CCOCC1	8756550	NEPKQZHHQQHRFZ-INIZCTEOSA-N	317.393	0.050	0	40	DCAB	
CC(=O)NC[C@@H]1CCCN(S(=O)(=O)N2CCCCCC2)C1	67436700	GJZOTWFRVWMIDT-AWEZNQCLSA-N	317.455	0.955	0	40	DCAB	
Cc1cc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NC3CC3)[C@H]4C2=O)no1	9134520	QNXVVHRREVQGSO-YGSHXTJESA-N	315.329	0.548	0	40	DCAB	
CCn1cc(NC(=O)NCC2(C(N)=O)CCOCC2)ccc1=O	71831266	QINRMOIWJLBRAB-UHFFFAOYSA-N	322.365	0.272	0	40	DCAB	
C[C@@H](O)CN1CCN(Cc2cn(-c3ccccc3)nn2)CC1	71877384	MVAPTCNHKDOYNJ-CQSZACIVSA-N	301.394	0.766	0	40	DCAB	
Cc1cc(C)n(CCN2CCC[C@H]([C@@]3(C)NC(=O)NC3=O)C2)n1	76059126	CAJANTPIEWSKSO-XJKSGUPXSA-N	319.409	0.810	0	40	DCAB	
Cn1c(C2CC2)nc2c1CCN(C[C@H](O)Cn1cccn1)C2	84310827	XHDHMUZWNZLFKY-ZDUSSCGKSA-N	301.394	0.913	0	40	DCAB	
COc1ccccc1S(=O)(=O)Nc1cnn(C)c1C(=O)O	95455634	SXCZTCJAEHSUSM-UHFFFAOYSA-N	311.319	0.928	0	40	DCAB	
CCC(CO)(CO)NC(=O)[C@H](C)OCc1cccc(OC)c1	95456330	VMNMGRAVDDAPOB-LBPRGKRZSA-N	311.378	0.850	0	40	DCAB	
COC(=O)[C@@H](O)CNC(=O)c1ccc(OC(F)F)c(OC)c1	95448399	VPDVMVHZGORXBU-QMMMGPOBSA-N	319.260	0.560	0	40	DCAB	
CCCNC(=O)C(=O)NCCN1CCN(c2ccccc2)CC1	56997714	JAFGLYUZCFGQIZ-UHFFFAOYSA-N	318.421	0.451	0	40	DCAB	
CCOc1ccc(S(=O)(=O)NC[C@@](C)(O)COC)cc1F	70655708	GXGWYGKAINRQNZ-CYBMUJFWSA-N	321.370	0.900	0	40	DCAB	
C[C@](O)(CNC(=O)C(=O)NCc1ccco1)c1ccccc1	70961790	PDLBLTYPICILRH-INIZCTEOSA-N	302.330	0.920	0	40	DCAB	
CCN1CCO[C@H](C(=O)Nc2ccc(-n3ccnc3)nc2)C1	81247015	TYJLAKSZTWWUBW-ZDUSSCGKSA-N	301.350	0.927	0	40	DCAB	
CN1CCC(N(C)CCN(C)C(=O)Nc2cnn(C)c2)CC1	96433875	NRMPHSUJRYIEHJ-UHFFFAOYSA-N	308.430	0.910	0	40	DCAB	
C[C@H]1C(=O)NC[C@H]2CN(S(=O)(=O)c3ccc(F)cc3)C[C@H]21	96045703	YCCQBSOCGOUPBD-NRUUGDAUSA-N	312.366	0.828	0	40	DCAB	
Cc1ccc(CN2C[C@H](NS(C)(=O)=O)[C@@H]3OCCC[C@@H]32)o1	96185869	HMLZWHKGHHAGAG-IHRRRGAJSA-N	314.407	0.869	0	40	DCAB	
CN(C)C(=O)CO[C@@H]1CC[C@H]2[C@H]1OCCN2c1ncccn1	96041568	AGTDNBWDSKVOLU-OUCADQQQSA-N	306.366	0.318	0	40	DCAB	
CCS(=O)(=O)N1CCC2(CC1)c1ncc(C)n1CCN2C	96144970	REKLWJBNOVLBLG-UHFFFAOYSA-N	312.439	0.778	0	40	DCAB	
CCN(CC)c1ccc(C(=O)N[C@@H]2CC[C@@H](O)[C@@H]2O)c(O)c1	257326181	WWDOBFXDVFPLCJ-UMVBOHGHSA-N	308.378	0.852	0	40	DCAB	
O=C(N[C@@H]1CN(CC2CCOCC2)C[C@H]1O)c1cscn1	257279162	OFGXYNXNRAEBDY-DGCLKSJQSA-N	311.407	0.345	0	40	DCAB	
CN[C@H]1CC2(CCN(C(=O)c3cncnc3)CC2)OC[C@]1(C)O	257223217	DWKHJYWBOWCFSR-ZFWWWQNUSA-N	320.393	0.211	0	40	DCAB	
CN(C)c1ccc([C@@H](O)CNC(=O)C(=O)NC2CCCC2)cc1	90611896	AZZAWLYWXJZNPY-HNNXBMFYSA-N	319.405	0.961	0	40	DCAB	
COCc1cccc(C(=O)N2C[C@@H](CC(N)=O)[C@@H](OC)C2)c1	585278172	MBEZGMFSSOOBIL-KGLIPLIRSA-N	306.362	0.795	0	40	DCAB	
Cc1cncc(C(=O)N(CC(C)C)C[C@@H]2COC[C@@H](O)[C@H]2O)n1	585288219	RYJPFXVSYAPVRV-YUELXQCFSA-N	323.393	0.251	0	40	DCAB	
CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O	5519472	LSPYFSHXDAYVDI-SRVKXCTJSA-N	315.414	0.480	0	40	DCAB	
CCS(=O)(=O)N1CCC(Nc2ncnc3[nH]ncc23)CC1	12574022	NSDQECUODNQMSL-UHFFFAOYSA-N	310.383	0.579	0	40	DCAB	
CCOc1ccc(C(=O)NCC(=O)N2CCN(CC)CC2)cc1	16789728	RVCAKGVQUHRIIW-UHFFFAOYSA-N	319.405	0.979	0	40	DCAB	
Cc1nc(CC(=O)N2CC(C(=O)N3CCN(C)CC3)C2)cs1	19747437	NZKHHXZSGSDXMY-UHFFFAOYSA-N	322.434	0.226	0	40	DCAB	
CC(C)N1C[C@H]2CN(C(=O)C3CCOCC3)CC[C@@H]2OCC1=O	2037984680	JXISLRMMFXAJEF-CABCVRRESA-N	324.421	0.897	0	40	DCAB	
CN(C)S(=O)(=O)NC[C@@H]1CC(=O)N(Cc2ccccc2)C1	9037673	MKQGETVZXXYFFN-ZDUSSCGKSA-N	311.407	0.431	0	40	DCAB	
COc1cc([C@H]2CC(=O)Nc3[nH]ncc32)ccc1OCC(N)=O	15085258	JIIIEWFGOQXPAI-SECBINFHSA-N	316.317	0.757	0	40	DCAB	
O=C(C1CCN(CCn2nccn2)CC1)N1CCSCC1	2298189112	TWFCPAJISWNFPH-UHFFFAOYSA-N	309.439	0.566	0	40	DCAB	
CS(=O)(=O)N(CC(N)=O)c1ccccc1Br	241907	REWXCSFDWNKQAN-UHFFFAOYSA-N	307.169	0.700	0	40	DCAB	
O=C(Cn1nnn(-c2cccs2)c1=O)N1CCCCCC1	10811941	MMHKOLAPZPEEES-UHFFFAOYSA-N	307.379	0.893	0	40	DCAB	
C[C@H]1Oc2ccccc2O[C@H]1C(=O)OCc1nc(N)nc(N)n1	10955419	XAQXGSBDKWGTCX-RDDDGLTNSA-N	317.305	0.308	0	40	DCAB	
CN(C)CCCNC(=O)C(=O)NCCc1c[nH]c2ccccc12	10017648	HNSGAGVKMJPFKU-UHFFFAOYSA-N	316.405	0.895	0	40	DCAB	
Cn1ccc(NC(=O)C2=NN(c3ccccc3)[C@@H](C(N)=O)C2)n1	29439225	GFJNLRLPCDAYGT-GFCCVEGCSA-N	312.333	0.479	0	40	DCAB	
CNC(=O)[C@@H]1CN(Cc2nnnn2C2CC2)c2ccccc2O1	52799489	FBXSUBASDKOMAQ-ZDUSSCGKSA-N	314.349	0.522	0	40	DCAB	
CCCNC(=O)[C@@H]1CCCN(CC(=O)NC2CCOCC2)C1	102768384	ZSXCHRFLCYBBAP-CYBMUJFWSA-N	311.426	0.520	0	40	DCAB	
CNC(=O)[C@H]1CCCN1S(=O)(=O)c1cc(OC)ccc1C	22229556	GIDRRTIEDZYXPQ-GFCCVEGCSA-N	312.391	0.903	0	40	DCAB	
NC(=O)CCCNC(=O)C1=NN(Cc2ccccc2)C(=O)CC1	61572007	XIWLTTDTLUACCN-UHFFFAOYSA-N	316.361	0.547	0	40	DCAB	
CCOC(=O)c1cccc(OC[C@@H](O)CN2CCOCC2)c1	23624278	JMQNWYFHPWBBJG-AWEZNQCLSA-N	309.362	0.935	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=O)CCc2nccs2)CC1	55138617	PCQMVZJZZLMGCY-UHFFFAOYSA-N	303.409	0.180	0	40	DCAB	
O=C(CN1CCC[C@H](c2ccn[nH]2)C1)N[C@H]1CCCCNC1=O	106901891	DAFYZEFSOHFOSH-JSGCOSHPSA-N	319.409	0.374	0	40	DCAB	
C[C@H]1CCC[C@@H](C)N1C(=O)Cn1cnc2c(cnn2C)c1=O	26171037	BEDIJCQOKPBANA-PHIMTYICSA-N	303.366	0.920	0	40	DCAB	
CCOC(=O)[C@H]1CCCN([C@@H](C)c2nc(N)nc(N(C)C)n2)C1	27343701	OVLZEPUSHKAOKO-QWRGUYRKSA-N	322.413	0.856	0	40	DCAB	
Cn1nc(C(=O)Nc2ccccc2N2CCOCC2)ccc1=O	3352303	GEUZZKPWRRKWPD-UHFFFAOYSA-N	314.345	0.869	0	40	DCAB	
O=C(Cn1nc2ccccn2c1=O)NC[C@H]1CCN(C2CC2)C1	44934369	JKPGXLXROOQIKJ-GFCCVEGCSA-N	315.377	0.097	0	40	DCAB	
Cc1nnc(N2C[C@H]3OC[C@@H](CNC(=O)N(C)C)[C@H]3C2)s1	306125920	DFRRNQYESNVHHI-GMTAPVOTSA-N	311.411	0.569	0	40	DCAB	
O=C(Cn1cnnn1)N1C[C@@H](O)C[C@@H]1c1cc(F)ccc1F	91758787	UGKJOONAGINYJI-JOYOIKCWSA-N	309.276	0.286	0	40	DCAB	
CC1(C)NC(=O)N(CC(=O)OCC(=O)c2cccs2)C1=O	4361439	LHFOOEZRORESLT-UHFFFAOYSA-N	310.331	0.804	0	40	DCAB	
Cc1ccccc1-n1cc(C(=O)NCCCS(N)(=O)=O)cn1	69696102	WOYIBXPSVLKDIL-UHFFFAOYSA-N	322.390	0.589	0	40	DCAB	
COc1ccnc(N2CCN(c3cn[nH]c(=O)c3Cl)CC2)n1	69742238	IECOENFXDQXQGA-UHFFFAOYSA-N	322.756	0.549	0	40	DCAB	
CN(C)C(=O)[C@H]1CSCN1C(=O)CCOCC(F)(F)F	66649672	GLNWHYXGBSDIGV-MRVPVSSYSA-N	314.329	0.945	0	40	DCAB	
CCn1c(CN2CCOC[C@@H]2C(N)=O)nc2c(F)cccc21	92228894	VEMZVKACNFZNPC-GFCCVEGCSA-N	306.341	0.881	0	40	DCAB	
CCN(CC(=O)NC(C)(C)C)c1nc2c(cnn2C)c(=O)[nH]1	68623168	VDHKUMZRBDZMSM-UHFFFAOYSA-N	306.370	0.398	0	40	DCAB	
CCc1n[nH]c([C@H]2CN(C(=O)Cc3cnn(C)c3)CCO2)n1	83829942	TVHNJMLNXYHZIO-LLVKDONJSA-N	304.354	0.243	0	40	DCAB	
CCc1noc(Cn2nnc3c(cnn3-c3ccccc3)c2=O)n1	89295466	MTYXRKFIXFDYNO-UHFFFAOYSA-N	323.316	0.971	0	40	DCAB	
COCc1nn(CC(=O)N(C)Cc2ccc(F)cc2)c(=O)o1	89355835	FORKSDJSZHWTSB-UHFFFAOYSA-N	309.297	0.780	0	40	DCAB	
CCCc1nnsc1C(=O)N1CCN(S(C)(=O)=O)CC1	36354693	XSRFOEJWYGNLLC-UHFFFAOYSA-N	318.424	0.208	0	40	DCAB	
COc1cnc(C(=O)N2CCC[C@@H](CN3CCOCC3)C2)nc1	556842014	VXOQYKZAGVLMNF-ZDUSSCGKSA-N	320.393	0.670	0	40	DCAB	
CSCC[C@H]1NC(=S)N(Cc2nnc3n2CCC3)C1=O	32778510	FGYIDGFBGOPVHQ-MRVPVSSYSA-N	311.436	0.563	0	40	DCAB	
COc1cc2c(c(OC)c1OC)CN[C@@]1(C(=O)O)CN(C)C[C@@H]21	225609531	QHPXSDWOGGTAIG-ZBEGNZNMSA-N	322.361	0.668	0	40	DCAB	
COCCNC(=O)c1sc(N(C)S(C)(=O)=O)nc1C	225880738	NQYXCHIMDJDRDU-UHFFFAOYSA-N	307.397	0.224	0	40	DCAB	
NC(=O)CNC(=O)COc1nn(-c2ccccc2)cc1Cl	227158822	SLOKOCHCBROCSS-UHFFFAOYSA-N	308.725	0.506	0	40	DCAB	
O=C(N[C@H]1C[C@@H](O)[C@@H](CO)C1)c1cnn(-c2ccccc2)n1	85468359	UTBHQPHOOOQLMH-JTNHKYCSSA-N	302.334	0.129	0	40	DCAB	
Cc1cccn2cc(CCNC(=O)N[C@@H](C)C(=O)N(C)C)nc12	195580049	JDIKAIOQWKMTOA-LBPRGKRZSA-N	317.393	0.961	0	40	DCAB	
O=C(NC[C@@H]1Cn2nncc2CO1)c1ccc2c(c1)OCO2	96199137	ZWEJDCYRQFPIDG-LLVKDONJSA-N	302.290	0.336	0	40	DCAB	
O=c1c2c(cnn1CN1CCN(c3ccccn3)CC1)CCC2	94993137	LFRLULAEQIZKGS-UHFFFAOYSA-N	311.389	0.907	0	40	DCAB	
CC(=O)N[C@@H]1C[C@@H](Oc2cccnc2)[C@H](O)[C@H]1N1CCCCC1	257295150	QXENVAXQSFXUBU-NCOADZHNSA-N	319.405	0.953	0	40	DCAB	
O=C(c1ncccn1)N1C[C@@H](O)[C@H](Oc2cccc(F)c2)C1	257343450	ZTCALVTUHYFRAG-CHWSQXEVSA-N	303.293	0.880	0	40	DCAB	
Cc1nonc1CC(=O)N1CCC[C@@H]2[C@H]1CCCC(=O)N2C	257289558	PZEGLQDHPNPTBD-CHWSQXEVSA-N	306.366	0.922	0	40	DCAB	
Cn1cc(CNCCCN2C(=O)NC3(CCCCC3)C2=O)nn1	608053643	XKKUOOZYUZRTPL-UHFFFAOYSA-N	320.397	0.550	0	40	DCAB	
CC(=O)Nc1cc(C(=O)N2CCO[C@@H](C(=O)O)C2)ccc1C	532597507	MMVUQWQSYQKLBE-CYBMUJFWSA-N	306.318	0.879	0	40	DCAB	
CCCC(=O)N1Cc2ccnn2[C@@H](CC(=O)N2CCOCC2)C1	575406963	ZTFODJPQFPAQEK-AWEZNQCLSA-N	320.393	0.815	0	40	DCAB	
O=C(Cc1cnc[nH]1)N1CCO[C@](CO)(Cc2ccccc2)C1	585275301	CMEWETOQTYHPQY-QGZVFWFLSA-N	315.373	0.785	0	40	DCAB	
CNC(=O)C[C@]1(COC)CN(C(=O)c2cccn2C)CCO1	585276840	RMKXQZCBPCFACA-OAHLLOKOSA-N	309.366	0.019	0	40	DCAB	
CN(C(=O)[C@H]1CCCCO1)C1CN(c2ccc3nncn3n2)C1	1565522400	OYWQVZNMSNAIGG-GFCCVEGCSA-N	316.365	0.340	0	40	DCAB	
C=COCCNC(=O)Cn1nc(C)n2c(cc3occc32)c1=O	12115453	DGKOENNUMHAHKU-UHFFFAOYSA-N	316.317	0.827	0	40	DCAB	
CCn1nnc2c(N3CCN(C(=O)C(C)(C)C)CC3)ncnc21	13532962	DJDPCIMGSKTRGQ-UHFFFAOYSA-N	317.397	0.936	0	40	DCAB	
Cc1nnc(N2CCO[C@H](C(=O)N3CCSCC3)C2)s1	1888834382	YJSFPQWBXVZXFQ-JTQLQIEISA-N	314.436	0.627	0	40	DCAB	
CN([C@@H]1CCN(c2ncnc3[nH]cnc23)C1)S(=O)(=O)C1CC1	1888860299	QBZUOWRNNDUTHN-SECBINFHSA-N	322.394	0.356	0	40	DCAB	
Cc1ccnc(N2C[C@H]3CN(C(=O)c4cn(C)nn4)C[C@H]3C2)n1	1065999476	VZLWIYGIHVWIPN-TXEJJXNPSA-N	313.365	0.122	0	40	DCAB	
CCN=c1nc(N2CCN(CC3(O)CCC3)CC2)cc(C)[nH]1	2087124877	TXJAHXHALBVEMX-UHFFFAOYSA-N	305.426	0.676	0	40	DCAB	
O=S(=O)(NC1CCN(c2ncnc3[nH]cnc23)CC1)C1CC1	2086866054	MHXZNKYSIMNRDO-UHFFFAOYSA-N	322.394	0.404	0	40	DCAB	
CCCn1nnc(NC(=S)NC(=O)COc2ccccc2)n1	557465	FLTBMRPLSLWUMZ-UHFFFAOYSA-N	320.378	0.975	0	40	DCAB	
COc1ccc(CNC(=O)[C@H](C)OC(=O)[C@@H](C)NC(C)=O)cc1	40456752	BDPSMDWITVPGRC-MNOVXSKESA-N	322.361	0.768	0	40	DCAB	
NC(=O)c1ccc(S(=O)(=O)N(C[C@@H]2CCOC2)C2CC2)cc1	40525012	CCOLFBWNDRIKGL-NSHDSACASA-N	324.402	0.975	0	40	DCAB	
CCOCCCNC(=O)C(=O)NCc1ccc2c(c1)OCO2	4498358	LHYGOHUCWIPBIN-UHFFFAOYSA-N	308.334	0.574	0	40	DCAB	
CC(C)N1CCC(N2C[C@@]34C=C[C@H](O3)[C@H](C(=O)O)[C@@H]4C2=O)CC1	101370504	WPMPUQODTSAUIV-SZOQZIPDSA-N	320.389	0.726	0	40	DCAB	
COC(=O)C[C@H]1C(=O)NCCN1C(=O)Nc1ccccc1OC	487604	PAGSJLHXTOOENG-NSHDSACASA-N	321.333	0.591	0	40	DCAB	biogenic
COc1ccccc1C[C@H]1CCCN1C(=O)Cn1cnnn1	58986034	BTMXJQRCLHGAQL-CYBMUJFWSA-N	301.350	0.915	0	40	DCAB	
Cc1cnc(CN2CCN(c3ccc4nncn4n3)[C@H](C)C2)cn1	69484779	OOHZEEXAVXNLAB-CYBMUJFWSA-N	324.392	0.933	0	40	DCAB	
Cc1ccccc1N1CCN(C(=O)C[C@H]2NC(=O)NC2=O)CC1	54583796	WZKPLEYLKWYUMB-GFCCVEGCSA-N	316.361	0.242	0	40	DCAB	
Cc1ccc(C(=O)OCC(=O)N2CCCC[C@@H]2C(N)=O)cn1	24131387	MZKSFLOYTANVRC-GFCCVEGCSA-N	305.334	0.413	0	40	DCAB	
Cc1nn(C)c(C)c1CC(=O)N1CCN(C(=O)C2CC2)CC1	25169139	WYKQHUPPPMTRPL-UHFFFAOYSA-N	304.394	0.660	0	40	DCAB	
CC(=O)N1CCN([C@H]2CN(Cc3ncc(C)o3)C[C@@H]2C)CC1	107058139	UGRHNRTYNZKHCB-WFASDCNBSA-N	306.410	0.967	0	40	DCAB	
O=C(NCCNS(=O)(=O)c1ccccc1)c1ccccn1	12650532	OIBBLFVHRRRVOJ-UHFFFAOYSA-N	305.359	0.790	0	40	DCAB	
CC(=O)NCC(=O)NCC(=O)Nc1ccc(OC(C)C)cc1C	58264193	YVUISXWEXUPGGP-UHFFFAOYSA-N	321.377	0.973	0	40	DCAB	
CNC(=O)[C@@H](CC(C)C)NC(=O)c1cnc2sccn2c1=O	48326733	MSTWVCJDBCGDKS-SNVBAGLBSA-N	322.390	0.647	0	40	DCAB	
CCN(C(=O)CSc1ncccn1)[C@@H]1CCS(=O)(=O)C1	3520971	GKUBKSIJLOPINP-SNVBAGLBSA-N	315.420	0.604	0	40	DCAB	
COc1ncccc1CNC(=O)N[C@H](C)CN1CCOCC1	48939305	WOBXRTNGJGLLAO-GFCCVEGCSA-N	308.382	0.610	0	40	DCAB	
CN1CCN(C(=O)CN2C(=O)CNC2=O)[C@@H](c2ccccc2)C1	65518200	ROHQKIMXDCUELY-CYBMUJFWSA-N	316.361	0.054	0	40	DCAB	
COc1cc(C)nc(N2CCN(C(=O)CN(C)C3CC3)CC2)n1	69627916	BWMHCZKSIZBZNV-UHFFFAOYSA-N	319.409	0.536	0	40	DCAB	
C[C@H]1CCc2c(sc(=O)n2Cc2nc(N)nc(N(C)C)n2)C1	69815850	GAKAGZHXLLNYMS-QMMMGPOBSA-N	320.422	0.916	0	40	DCAB	
C[C@@H](C(=O)NC(N)=O)N1CCN(C(=O)CC2CCCC2)CC1	71186133	INONEBOXALOILA-NSHDSACASA-N	310.398	0.294	0	40	DCAB	
CCO[C@H]1CCCN(C(=O)CN(C)c2ncnc3[nH]cnc23)C1	71827142	RMSZUJBMTSRBBP-NSHDSACASA-N	318.381	0.817	0	40	DCAB	
CC(C)N(C)CC(=O)NC[C@H](Cc1ccc(F)cc1)C(N)=O	71841493	FVCQQWIRUYNORL-ZDUSSCGKSA-N	309.385	0.926	0	40	DCAB	
CC(C)(C)CCCNC(=O)C(=O)Nc1ccn(CCC(N)=O)n1	84169789	RRJMPTVHONFAQP-UHFFFAOYSA-N	323.397	0.640	0	40	DCAB	
Cn1nc2c(cc1=O)CN(CC(=O)Nc1nccs1)CC2	72302417	LVPDVRFBAAPHAB-UHFFFAOYSA-N	305.363	0.234	0	40	DCAB	
CCC[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NOC	97212491	MKZIQNQHAQHYDI-SNVBAGLBSA-N	311.363	0.571	0	40	DCAB	
CC1CCC(NC(=O)C(=O)NCCCN2CCOCC2)CC1	408707246	LSQDWIPFYIZCTH-UHFFFAOYSA-N	311.426	0.520	0	40	DCAB	
NS(=O)(=O)c1ccc2c(c1)CCN2C[C@@H](O)C(F)(F)F	121527806	RZMWCSCYGYQLTP-SNVBAGLBSA-N	310.297	0.620	0	40	DCAB	
COc1cccc(CNC(=O)[C@H]2NCc3ncncc32)c1OC	1553387155	TYPDBTMPRWUQCT-AWEZNQCLSA-N	314.345	0.955	0	40	DCAB	
O=C(NCC1CCOCC1)[C@H]1CN(c2ncccn2)CCO1	72352811	ZPUONXCPFFRICI-CYBMUJFWSA-N	306.366	0.225	0	40	DCAB	
Cc1noc(CNC(=O)CCN2C(=O)c3ccccc3C2=O)n1	225526817	RXSYFDIBSVOVRI-UHFFFAOYSA-N	314.301	0.681	0	40	DCAB	
CN(C)Cc1c(C(=O)O)[nH]c(=O)n(-c2ccc(Cl)cc2)c1=O	222664747	DGAPTQVVOABJDG-UHFFFAOYSA-N	323.736	0.939	0	40	DCAB	
CN(C)S(=O)(=O)N1CC[C@@H]2CN(Cc3ccoc3)C[C@@H]2C1	96054135	AFWCPOXOEHNOEQ-ZIAGYGMSSA-N	313.423	0.840	0	40	DCAB	
O=C(O)[C@@H]1CCCN(C(=O)c2cnc3ccccn3c2=O)C1	96511669	HVLKEBVGJKJFSE-SNVBAGLBSA-N	301.302	0.631	0	40	DCAB	
COc1c(C(=O)N2CCN(C)CC2)nnn1Cc1ccccc1	96183483	DFWWYXDUUDQYJP-UHFFFAOYSA-N	315.377	0.723	0	40	DCAB	
CNC(=O)[C@H]1COC2(CN(C(=O)c3ccc(C)s3)C2)CN1C	248081910	QKGPHVZERLMWCV-LLVKDONJSA-N	323.418	0.328	0	40	DCAB	
Cc1nc(N)cc([C@H]2CCCN2C(=O)Cc2nonc2C)n1	257331592	XTNJZCNESNMJLE-GFCCVEGCSA-N	302.338	0.965	0	40	DCAB	
CC(=O)N[C@H]1CCN(S(=O)(=O)c2ccccc2)CC[C@@H]1O	257287457	PQBLEBUHUPLGFR-KBPBESRZSA-N	312.391	0.337	0	40	DCAB	
Cc1nc(O)cc([C@H]2COCCN2C(=O)Cn2ccnc2C)n1	257234961	GVUOMJBXGYSMFV-CYBMUJFWSA-N	317.349	0.596	0	40	DCAB	
CNC(=O)C[C@]1(COC)CCCN1C(=O)c1ccn(C)c(=O)c1	585279379	YPIOLRFBGWSCPP-INIZCTEOSA-N	321.377	0.143	0	40	DCAB	
O=C(c1cnccn1)N1CCCSC[C@@H]1CN1CCOCC1	90609128	SPHNMKHLRJRTIU-ZDUSSCGKSA-N	322.434	0.757	0	40	DCAB	
CC1=CC[C@@](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)(C(C)C)CC1	1534691111	XPGTUBASZXRFTI-RDGWLKQMSA-N	316.394	0.328	0	40	DCAB	
COc1ccccc1NC(=O)C[C@@H]1SC[C@@H](C(=O)O)NC1=O	13636900	VXRIWHSCMSIOIE-ONGXEEELSA-N	324.358	0.709	0	40	DCAB	
CNC(=O)CCc1csc(NC(=O)c2ccc[nH]c2=O)n1	16851159	RHHVRRDCCOGNTP-UHFFFAOYSA-N	306.347	0.762	0	40	DCAB	
O=C([C@H](O)C1CCOCC1)N1CCC[C@@H]1c1ccc(O)nn1	530075322	HSLLLFQQYHPEBH-TZMCWYRMSA-N	307.350	0.633	0	40	DCAB	
C[C@H](OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)N1CCCC1	5103060	RGTJWMDZRMNLLM-NSHDSACASA-N	315.333	0.830	0	40	DCAB	
COc1cncc(N2CCC[C@@H](NS(=O)(=O)C3CC3)C2)n1	1889109971	DVVDWNWABNHHQK-SNVBAGLBSA-N	312.395	0.536	0	40	DCAB	
CN(Cc1cnn(C)c1)C(=O)c1ccccc1OCC(N)=O	24478288	GSZVZKWIFWZJRN-UHFFFAOYSA-N	302.334	0.556	0	40	DCAB	
CN1CCCC[C@@]2(CN(C(=O)c3ccnn3C)CCO2)C1=O	2037978137	CQNBMWPHQUKNHF-OAHLLOKOSA-N	306.366	0.274	0	40	DCAB	
COCCN1C[C@@]2(CCCCN2C(=O)c2csnn2)CC1=O	1614931215	WPUZTAKKISPFAW-CQSZACIVSA-N	324.406	0.782	0	40	DCAB	
COc1ccc(O[C@@H]2CCN(C(=O)N3CCNC3=O)C2)nn1	225441344	WISCVRFGJALMIQ-SECBINFHSA-N	307.310	0.084	0	40	DCAB	
COC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2[C@@H]1c1cccnc1	18266152	NSCYRQTWDJXZNG-NSHDSACASA-N	313.313	0.946	0	40	DCAB	
O=C(c1cccnc1N1CCN(CCO)CC1)N1CCCCC1	20031182	OKSGRDHCLALWCE-UHFFFAOYSA-N	318.421	0.822	0	40	DCAB	
Cc1nn(C)c(C)c1CNC(=O)C(=O)Nc1cccc(O)c1	40266808	WKIDSYSRRFUJHY-UHFFFAOYSA-N	302.334	0.997	0	40	DCAB	
CC1CCC(NC(=O)Cn2nc(-n3cncn3)ccc2=O)CC1	40539775	RNXNRXDZMFQHGP-UHFFFAOYSA-N	316.365	0.519	0	40	DCAB	
CC[C@H](C)NC(=O)CN1CCN(c2nccc(OC)n2)CC1	29532159	RIYOKEOTUPYICN-LBPRGKRZSA-N	307.398	0.522	0	40	DCAB	
Cc1noc(C)c1C(=O)OCC(=O)N1CCCC[C@@H]1C(N)=O	8562989	LTZVWGPTOXANSY-SNVBAGLBSA-N	309.322	0.315	0	40	DCAB	
CCN1C(=O)C[C@@H](N(C)Cc2ccc(C(=O)NC)cc2)C1=O	102616181	AIPSNDHBZWNCJZ-CYBMUJFWSA-N	303.362	0.625	0	40	DCAB	
C[C@H]1CCCC[C@]12NC(=O)N(CN1CCC(C(N)=O)CC1)C2=O	33029253	NTFROZIUAQQUAJ-ZBEGNZNMSA-N	322.409	0.642	0	40	DCAB	
C[C@@]1(C2CCN(C(=O)NC[C@H]3CCCO3)CC2)NC(=O)NC1=O	75106744	CCVFDOWPMBYDBD-ABAIWWIYSA-N	324.381	0.185	0	40	DCAB	
COCCNC(=O)[C@@H]1C[C@@H]2CN(Cc3cnn(C)c3)C[C@@H]2C1	107254081	OSLHYOBTSPKLTH-QKDCVEJESA-N	306.410	0.641	0	40	DCAB	
COC(=O)c1ccoc1Cn1nnn(-c2cccs2)c1=O	23503089	DWQMPRDCWGFXIG-UHFFFAOYSA-N	306.303	0.918	0	40	DCAB	
CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=C1\NC(=S)NC1=O	100149938	UFKNVXBWMBITCM-PAKSIRSJSA-N	300.343	0.914	0	40	DCAB	
CC(=O)N(Cc1noc(C)n1)[C@@H]1CCN(Cc2nccn2C)C1	89718333	CWRVOGWFHPTDTL-CYBMUJFWSA-N	318.381	0.735	0	40	DCAB	
Cc1cc(CN(C)C(=O)[C@@H]2CCCCN2S(C)(=O)=O)no1	25137754	XMXLLKGHAQISJO-LBPRGKRZSA-N	315.395	0.756	0	40	DCAB	
COc1ccccc1CCNC(=O)CN1CCN(C(C)=O)CC1	34858835	DDWLLSLJTNLSQH-UHFFFAOYSA-N	319.405	0.518	0	40	DCAB	
CC1CCN(C[C@H](O)CN2CCN(C[C@H](C)O)[C@H](C)C2)CC1	106869148	HODYAMGWQIFNOB-IKGGRYGDSA-N	313.486	0.466	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H](C(=O)NOCc2ccccc2)C1	44375700	CIKUBMZLBVSRPD-CYBMUJFWSA-N	312.391	0.906	0	40	DCAB	
CN(C)S(=O)(=O)N1CCN(Cc2nc3ccccc3o2)CC1	27429931	OAFDMSCXVDMHEW-UHFFFAOYSA-N	324.406	0.752	0	40	DCAB	
O=C(NC[C@@H]1CCS(=O)(=O)C1)N(C[C@H]1CCOC1)C1CC1	44968219	GEQFVISXVBXTQG-NWDGAFQWSA-N	316.423	0.632	0	40	DCAB	
Cc1cc(C)n(C[C@@H](C)CNC(=O)[C@@H](C)S(C)(=O)=O)n1	44953233	YOYXBACWDCIHFV-JOYOIKCWSA-N	301.412	0.685	0	40	DCAB	
C[C@H](OC(=O)c1cccnc1N)C(=O)NC(=O)NC1CCCC1	12865874	CVDSACAHNYDIOU-VIFPVBQESA-N	320.349	0.978	0	40	DCAB	
NC(=O)[C@H]1CCCN1CC(=O)Nc1ccc2c(c1)OCCCO2	8883361	KMBUJZRIFNNGCE-GFCCVEGCSA-N	319.361	0.736	0	40	DCAB	
CN(C)C(=O)CNc1ccccc1C(=O)N1CCC[C@@H](O)C1	63941637	ZIVKQJOOEZVZMA-GFCCVEGCSA-N	305.378	0.784	0	40	DCAB	
C/C(NCCCO)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O	6184946	JWPXKNDUNOWWQP-ACCUITESSA-N	317.345	0.511	0	40	DCAB	
O=C1NC[C@@H](COc2ccc(OC[C@H]3CNC(=O)O3)cc2)O1	18116696	JXSJXWVGTDQKEF-TXEJJXNPSA-N	308.290	0.661	0	40	DCAB	
O=C([C@@H]1CCCN1c1ccc2nnnn2n1)N1CCSCC1	66818229	YFNMIOFOZARKNQ-JTQLQIEISA-N	319.394	0.064	0	40	DCAB	
O=C1CCCN1C[C@H]1CCCN(c2ncnc3c2CCNC3)C1	67871868	YPLHFSQMMKOJDR-CYBMUJFWSA-N	315.421	0.961	0	40	DCAB	
CCc1nnc(NC(=O)[C@H]2CCCN2S(C)(=O)=O)s1	9048304	DKRCUZBPFFXPOH-SSDOTTSWSA-N	304.397	0.463	0	40	DCAB	
COCCNS(=O)(=O)[C@H]1CCCN(C(=O)C2CCCC2)C1	96005119	DFXDGKWCRZRHHH-ZDUSSCGKSA-N	318.439	0.733	0	40	DCAB	
C[C@H]1CN(C[C@H](O)Cn2c(CO)nc3ccccc32)C[C@@H](C)O1	71824982	CVRLBQKPQXKUMD-MJBXVCDLSA-N	319.405	0.999	0	40	DCAB	
CN1CCO[C@H](C(=O)NCCc2nc(-c3ccccc3)n[nH]2)C1	97379622	TYZPAGQFOIAURP-ZDUSSCGKSA-N	315.377	0.461	0	40	DCAB	
CC/C=C(\C)C(=O)N1CCN([C@@H](C)C(=O)N2CCOCC2)CC1	97315684	OHRGUEJYIHEMGF-JVDKPVQESA-N	323.437	0.734	0	40	DCAB	
Cn1cc(N2CC[C@@H](NC(=O)CCc3cccnc3)C2=O)cn1	98010379	IHSCDOWCKNFJEQ-CQSZACIVSA-N	313.361	0.669	0	40	DCAB	
C[C@@H](C(=O)O)n1cc(I)c(C(=O)O)n1	72339420	IPYPVPYIGSZCMK-VKHMYHEASA-N	310.047	0.832	0	40	DCAB	
CCNc1ccc(S(=O)(=O)NCCCO)cc1C(=O)O	217695892	PKVNYUPOVSERPI-UHFFFAOYSA-N	302.352	0.477	0	40	DCAB	
COC[C@@](C)(O)CNC(=O)C(=O)Nc1ccccc1SC	70779715	XTRGLQHAWQSYLI-AWEZNQCLSA-N	312.391	0.861	0	40	DCAB	
C[C@@H](NC(=O)CN(C)S(=O)(=O)N(C)C)c1ccc(F)cc1	225961463	PTTXQTZAZFEQOR-SNVBAGLBSA-N	317.386	0.741	0	40	DCAB	
COCCNC(=O)[C@@H]1CN(Cc2ccoc2)Cc2ccnn21	247848000	NPZGSMOGZKQOAV-AWEZNQCLSA-N	304.350	0.796	0	40	DCAB	
CCc1noc(C)c1C(=O)N1CC[C@@H]2NC(=O)CO[C@H]2CC1	257237765	HIBPOWKZDGBGSE-RYUDHWBXSA-N	307.350	0.665	0	40	DCAB	
COCC(=O)N1Cc2ccnn2[C@H](C(=O)NCc2ccco2)C1	575403982	KEDKYWHLLFSBQM-ZDUSSCGKSA-N	318.333	0.322	0	40	DCAB	
CO[C@H]1CCCN(C(C)=O)[C@H]1CCC(=O)NCc1noc(C)n1	585281320	WCICBWJSNHNWIF-STQMWFEESA-N	324.381	0.800	0	40	DCAB	
O=C1CCN(CC(=O)NCC2(c3ccccc3)CC2)CCN1	42570253	FNGWOEJTPKCUAE-UHFFFAOYSA-N	301.390	0.656	0	40	DCAB	
CCOC(=O)c1c(I)nn2c1CNCC2	694815613	DJQSLHYPYNAKQC-UHFFFAOYSA-N	321.118	0.768	0	40	DCAB	
CN(C)C(=O)[C@]1(C)CCCN1C(=O)Cn1nnc2ccccc21	19746793	MJIWLOHHLGUZHP-INIZCTEOSA-N	315.377	0.901	0	40	DCAB	
COc1cnc(N2CCC(NS(=O)(=O)C3CC3)CC2)nc1	1889110000	VUWSSDAFVHJLAP-UHFFFAOYSA-N	312.395	0.536	0	40	DCAB	
O=C(NCCn1cccc1)c1cc(N2CCOCC2)ncn1	245020808	MIEDMOPUIHMFHH-UHFFFAOYSA-N	301.350	0.545	0	40	DCAB	
Cc1ncc(C(=O)N2CC[C@@H]3OCC(=O)N(C)C[C@H]3C2)cn1	2037984857	PWMGZLNAYAXUNX-STQMWFEESA-N	304.350	0.104	0	40	DCAB	
O=C(O)CNS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2	828930	LWURWVOYSYFJSO-UHFFFAOYSA-N	306.299	0.768	0	40	DCAB	
CCN1CCN(CC(=O)Nc2ccc(C)cc2C)C(=O)C1=O	4326263	VIOKHRDAODBZOI-UHFFFAOYSA-N	303.362	0.933	0	40	DCAB	
O=C(NC[C@H](c1ccco1)n1cccn1)C(=O)Nc1ccon1	575613345	GARWXMWERBMQSI-SNVBAGLBSA-N	315.289	0.808	0	40	DCAB	
O=C(CNC(=O)Cc1ccccc1)NCCCn1cccn1	30167973	YEIXRWZMGRRIBU-UHFFFAOYSA-N	300.362	0.748	0	40	DCAB	
CNC(=S)N(CCO)Cc1cc2ccc(OC)cc2[nH]c1=O	418232	PHGLJTVKQXGLMA-UHFFFAOYSA-N	321.402	0.835	0	40	DCAB	
COc1cccc(C(N)=O)c1OCC(=O)N1CCO[C@@H](C)C1	40479592	RLQHFAAIWXIRQH-JTQLQIEISA-N	308.334	0.420	0	40	DCAB	
COC(=O)[C@@H](NC=O)[C@](O)(Cc1ccccc1)C(F)(F)F	3102127	ABMFGIMJEWDYRN-ZYHUDNBSSA-N	305.252	0.810	0	40	DCAB	
O=C1O[C@@H](C(=O)NCc2nnc3n2CCC3)Cc2ccccc21	42663645	TZOJQSDATLJLOW-GFCCVEGCSA-N	312.329	0.622	0	40	DCAB	
CCOC(=O)C1CCN(C(=O)c2c(C)c(C)n[nH]c2=O)CC1	58210895	QSMNLHMZJGAWNO-UHFFFAOYSA-N	307.350	0.802	0	40	DCAB	
CC(C)Oc1ncccc1CNC(=O)[C@@H]1CCS(=O)(=O)C1	44952773	MUJAVLCCLZBDJC-GFCCVEGCSA-N	312.391	0.920	0	40	DCAB	
CNC(=O)NC(=O)CN1CCN(C(=O)C2CCCCC2)CC1	58343063	RQWFYXNWAWFOOX-UHFFFAOYSA-N	310.398	0.167	0	40	DCAB	
CCN(CC(=O)NC)C(=O)[C@H]1CCCN(c2ccccn2)C1	58341829	GEQHHVOVKKTZMG-ZDUSSCGKSA-N	304.394	0.893	0	40	DCAB	
CNC(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O	3329488	OGGUNJWOCRMUJF-GFCCVEGCSA-N	300.318	0.377	0	40	DCAB	
CCCN(CCC)S(=O)(=O)N1CCC(CC(N)=O)CC1	48670966	WHCPIFMTIXCFHX-UHFFFAOYSA-N	305.444	0.941	0	40	DCAB	
Cc1noc(CNC(=O)CNC(=O)OCc2ccccc2)n1	69328978	QFDBZIRQXAJPSH-UHFFFAOYSA-N	304.306	0.921	0	40	DCAB	
COc1ccc2c(c1)OC[C@@H](C(=O)N1CCS(=O)CC1)C2	69368165	PRLCFVRGUQQWJR-LBPRGKRZSA-N	309.387	0.837	0	40	DCAB	
Cc1nn(C)c(N2CCOCC2)c1CNC[C@H](C1CC1)N(C)C	69581316	KQDSGUMWSZFBLG-MRXNPFEDSA-N	321.469	0.995	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc(C(=O)NC[C@H]2CCCO2)cc1	5558015	GHSONTCCFDLBNS-GFCCVEGCSA-N	312.391	0.846	0	40	DCAB	
CN1N=C(C(=O)N2CCCC[C@@H]2Cn2cccn2)CCC1=O	69971820	NGSIIOXDJSWMLI-GFCCVEGCSA-N	303.366	0.872	0	40	DCAB	
CC(=O)N(Cc1noc(C)n1)[C@@H]1CCN(Cc2ccon2)C1	89718328	FHQNLHPZKSGSHO-CYBMUJFWSA-N	305.338	0.989	0	40	DCAB	
O=C(CSc1nncn1-c1ccccc1)N1CCNC1=O	7677610	QMXZYPHVCMJJAK-UHFFFAOYSA-N	303.347	0.911	0	40	DCAB	
Cc1ccc(CN2C[C@H](C(=O)N3CC(CO)C3)CC2=O)cc1	96012154	SSQUEEBXPYYMNV-OAHLLOKOSA-N	302.374	0.794	0	40	DCAB	
COc1ccc(CNC(=O)CN2C(=O)N[C@@H](C(C)C)C2=O)cc1	9315175	HYNQLRJJIFYQGK-AWEZNQCLSA-N	319.361	0.888	0	40	DCAB	
NC(=O)[C@H](c1ccccc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1	71892809	BDTMWPSIDKIBHJ-GJZGRUSLSA-N	317.389	0.536	0	40	DCAB	
Cc1ccccc1CNC(=O)CN(C)C[C@@H]1CCS(=O)(=O)C1	72293999	PBLBXQKQFMNNKD-AWEZNQCLSA-N	324.446	0.978	0	40	DCAB	
Cc1cnc(CN2CCO[C@H](CNc3cccnn3)C2)cn1	84258460	QXEXOGWTGUNWCP-CQSZACIVSA-N	300.366	0.888	0	40	DCAB	
CC[C@@H](CO)NC(=O)C(=O)Nc1ccc(C(F)(F)F)cn1	97117485	TXAULBSEJQHXAP-QMMMGPOBSA-N	305.256	0.926	0	40	DCAB	
NS(=O)(=O)N1CCCN(Cc2ccc3ccccc3n2)CC1	95398991	ROFNNHOEXHYMTP-UHFFFAOYSA-N	320.418	0.946	0	40	DCAB	
CCN(C)S(=O)(=O)c1cncc(Br)c1NN	72210848	SCZQFQJRVSMBCP-UHFFFAOYSA-N	309.189	0.770	0	40	DCAB	
O=C(CCc1nc2ncccc2[nH]1)NCCN1CCOCC1	79486455	ZXRBSYNLQFWOQT-UHFFFAOYSA-N	303.366	0.339	0	40	DCAB	
Cn1cc(NC(=O)N2CCC[C@H](CN3CCOCC3)C2)cn1	77672103	NWLDEXCIRCJXKG-CYBMUJFWSA-N	307.398	0.996	0	40	DCAB	
COCCNC(=O)CCCNS(=O)(=O)c1ccccc1	95116900	XUUHJBATDXWCGD-UHFFFAOYSA-N	300.380	0.508	0	40	DCAB	
Cn1nnnc1COc1ccccc1C(=O)N1CCOCC1	96101371	JWIPSVDLYKAOMJ-UHFFFAOYSA-N	303.322	0.262	0	40	DCAB	
Cc1noc(C)c1CCC(=O)N1CCN(C)[C@@H](C(=O)N(C)C)C1	257344399	ZXAWRGSPTSTTFR-CQSZACIVSA-N	322.409	0.455	0	40	DCAB	
Cn1nccc1CN1CCO[C@@H](CCc2cc(O)ncn2)C1	257291088	QFOMDUTUQBVZFF-AWEZNQCLSA-N	303.366	0.749	0	40	DCAB	
CC(C)CCC(=O)N1CC2(C1)CN(C)[C@H](C(=O)N(C)C)CO2	575406687	ZQWNOKFUYOQBJP-ZDUSSCGKSA-N	311.426	0.422	0	40	DCAB	
CCN(CC(=O)N(C)[C@@H]1CCS(=O)(=O)C1)Cc1ccco1	42148451	WBFHBAFKLFIXKQ-GFCCVEGCSA-N	314.407	0.747	0	40	DCAB	
O=C1NCCC[C@@H]1NS(=O)(=O)N1CCc2ccccc2C1	65265068	GLRUZFXPLPRRDY-ZDUSSCGKSA-N	309.391	0.158	0	40	DCAB	
C[C@@H]1NC(=S)N(C[C@@H]2CN(Cc3ccccc3)CCO2)C1=O	12924526	VLAOUUISLNZGAM-JSGCOSHPSA-N	319.430	0.993	0	40	DCAB	
COC[C@@H](C)NC(=O)Cn1nc(-c2cccs2)cc(N)c1=O	19456648	VGBQQULCCGKGPR-SECBINFHSA-N	322.390	0.705	0	40	DCAB	
CN(C)C(=O)[C@@]1(c2cnccn2)CCCN1Cc1nccn1C	607854589	LKFIJIMYGALSKH-INIZCTEOSA-N	314.393	0.790	0	40	DCAB	
CCc1ncnc(O[C@H]2CCN(C(=O)c3cn(C)nn3)C2)c1F	253472404	MAXBXRFAYYIFQR-VIFPVBQESA-N	320.328	0.600	0	40	DCAB	
NC(=O)CN1C[C@H]2CN(c3ccc(-c4ccccc4)nn3)C[C@@H]2C1	1888849758	GBTZJTBNZZTGEZ-GJZGRUSLSA-N	323.400	0.997	0	40	DCAB	
O=C(NC1CC1)[C@@H]1CN(c2cc(C(F)(F)F)ncn2)CCO1	1889065414	QQDPCVNBJFAOTQ-VIFPVBQESA-N	316.283	0.979	0	40	DCAB	
CN1C[C@H](CN2CCC(Oc3ncc(F)cn3)CC2)CC1=O	1776009425	KMKRDXNCNDFGCP-LLVKDONJSA-N	308.357	0.937	0	40	DCAB	
O=C(c1cnco1)N1CC[C@@H]2C[C@]21C(=O)NCc1cccnc1	2056223820	DPTBVPHFOFLUIN-MLGOLLRUSA-N	312.329	0.991	0	40	DCAB	
Cc1nnc(COC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)o1	24954431	ZOKFTLZTWJWDRG-UHFFFAOYSA-N	301.258	0.961	0	40	DCAB	
NC(=O)c1ccc(S(=O)(=O)NCCc2cccnc2)cc1	40496174	FVQLXRYFVZEGFL-UHFFFAOYSA-N	305.359	0.702	0	40	DCAB	
Nc1ccccc1C1=NN[C@@]2(CC(c3ccco3)=NN2)C(=O)N1	32815342	UJRMZCPFGRZORA-HNNXBMFYSA-N	310.317	0.337	0	40	DCAB	
COc1ccc(C(=O)NN2C(=O)[C@@H]3[C@H]4C=C[C@@H](O4)[C@@H]3C2=O)cc1	104567399	NVTXREHUIIOIME-LPWJVIDDSA-N	314.297	0.278	0	40	DCAB	
Cc1cccc(C(=O)N2CCCC[C@H]2CNS(C)(=O)=O)n1	24685888	CSBJNVHSFKXTHO-LBPRGKRZSA-N	311.407	0.934	0	40	DCAB	
Cc1cccc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1	58277352	ZEADKCLLYSWMCZ-UHFFFAOYSA-N	319.386	0.950	0	40	DCAB	
NS(=O)(=O)NC[C@@H]1CCCN(c2cnc3ccccc3n2)C1	58224440	RSYUQAJOFBMFRX-NSHDSACASA-N	321.406	0.639	0	40	DCAB	
C[C@H](NC(=O)C1CCN(S(C)(=O)=O)CC1)[C@@H]1CCCO1	27888596	KGFYLJJNARQADR-JQWIXIFHSA-N	304.412	0.342	0	40	DCAB	
O=C(NC1CC1)c1ccccc1NCC(=O)N1CCNC1=O	10762476	KNHIACQMYBUGOI-UHFFFAOYSA-N	302.334	0.543	0	40	DCAB	
CCc1nc(CN(C)[C@@H]2CCN(CCS(C)(=O)=O)C2)no1	78891442	QSZVHQLLOLTOCR-LLVKDONJSA-N	316.427	0.183	0	40	DCAB	
CN(Cc1nnc2n1CCC2)C(=O)c1ccnc(N(C)C)c1	65398778	DYRINDZZQIMRJG-UHFFFAOYSA-N	300.366	0.958	0	40	DCAB	
Nc1c(C(=O)CSc2ncccn2)c(=O)[nH]c(=O)n1C1CC1	8229772	CIZSKPCMKJBVSV-UHFFFAOYSA-N	319.346	0.219	0	40	DCAB	
CCCS(=O)(=O)[C@@H](C)C(=O)N1CCC[C@@H](n2cncn2)C1	75602590	RYYVRCPRLRHDOT-NWDGAFQWSA-N	314.411	0.655	0	40	DCAB	
COc1ccc(-c2cc3nn(CC(N)=O)c(=O)n3c(C)n2)cc1	67239698	GKLUVXBOFYATIH-UHFFFAOYSA-N	313.317	0.360	0	40	DCAB	
O=C(CN[C@H]1CCCN(Cc2noc(C3CC3)n2)C1)NC1CC1	69626438	UVVLFMHLHZBMFI-ZDUSSCGKSA-N	319.409	0.780	0	40	DCAB	
CCSc1ccc([C@H](C)NC(=O)NC(C(N)=O)C(N)=O)cc1	71803249	GBDOAFYHBYVRSE-QMMMGPOBSA-N	324.406	0.498	0	40	DCAB	
CC(C)(C)[C@H](O)CN1CCN(C(=O)c2nccnc2N)CC1	71871861	ZCIOTLVGZKSZFE-LLVKDONJSA-N	307.398	0.224	0	40	DCAB	
Cc1ccc(F)c(N2CCC[C@H](NC(=O)Cn3cnnn3)C2)c1	72287096	YXHAOQPRONAYMF-LBPRGKRZSA-N	318.356	0.906	0	40	DCAB	
CN(Cc1ccccc1)C[C@H](O)Cn1ccnc1S(C)(=O)=O	95438710	OAULYRQAMGUYGU-AWEZNQCLSA-N	323.418	0.780	0	40	DCAB	
CN(CCCc1cnn(C)c1)C(=O)[C@H]1CC2(CCNCC2)CN1	72166858	PBPBDCAZDIZTIU-OAHLLOKOSA-N	319.453	0.543	0	40	DCAB	
O=C(NCC[C@@H](O)C1CC1)C(=O)Nc1ccc2c(c1)OCO2	77108363	VYVFIYXKUAWNHS-LLVKDONJSA-N	306.318	0.631	0	40	DCAB	
CC(C)N1CCOC[C@]2(CN(C(=O)c3cnccn3)CCO2)C1	96049751	YSXHRBIJKGSRSF-MRXNPFEDSA-N	320.393	0.428	0	40	DCAB	
Cc1ccc(CN2C[C@@H]3COC[C@]3(CNS(C)(=O)=O)C2)o1	96108318	INPBBHKZULXCFV-OCCSQVGLSA-N	314.407	0.586	0	40	DCAB	
CN(C)C(=O)CN1CCOC[C@H](Cc2nccn3cccc23)C1	257298766	RNFHHTDOIFHHJT-CQSZACIVSA-N	316.405	0.913	0	40	DCAB	
Cc1nonc1CC(=O)N1CCOC[C@H]1CCc1cnccn1	257302444	SCZBUNQRENJHHM-CYBMUJFWSA-N	317.349	0.571	0	40	DCAB	
Cc1cc(CC[C@@H]2CN(C(=O)Cn3cccn3)CCO2)ncn1	257289158	PXFPLNWQYTVSEX-OAHLLOKOSA-N	315.377	0.842	0	40	DCAB	
NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cn2cccnc2n1	61624900	KYORGMICFRBNBQ-LBPRGKRZSA-N	309.329	0.556	0	40	DCAB	
COc1ccc(CNC(=O)N2CCN(C[C@H](C)O)CC2)cc1	85466910	LNKLGQAJDKQGEZ-ZDUSSCGKSA-N	307.394	0.903	0	40	DCAB	
O[C@@H](CN[C@@H]1CCc2ncnn2C1)COCc1ccccc1F	75132580	MTAFACLDSPSDIA-KGLIPLIRSA-N	320.368	0.899	0	40	DCAB	
CCC[C@@H](C)NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1	13582151	DAHKZRIEXXTMRU-MRVPVSSYSA-N	311.363	0.683	0	40	DCAB	
Cn1c(=N)c2c(nc(Oc3cccc(C=O)c3)n2C)n(C)c1=N	19418480	SJIISEVRGLJARY-UHFFFAOYSA-N	312.333	0.814	0	40	DCAB	
COCCNC(=O)[C@@H]1[C@@H]2C(=O)Nc3ccccc3C(=O)[C@@]21C	19576257	MOLNUXCXZQZQTR-HWWQOWPSSA-N	302.330	0.836	0	40	DCAB	
CC1CC(C(=O)N2C[C@@H](N(C)C)[C@@]3(COCC(=O)N(C)C3)C2)C1	1565550649	GFKHQUDFBHWQBC-YJJGSOMYSA-N	323.437	0.280	0	40	DCAB	
CCOC(=O)CNC(=O)CSc1nnc(-c2ccncc2)o1	4941531	GSNIRAHKYAEBMA-UHFFFAOYSA-N	322.346	0.903	0	40	DCAB	
O=C(Cn1ccccc1=O)N1C[C@H]2CN(CC3CC3)C(=O)[C@H]2C1	2055772625	GVORFYYIKBTIFE-KBPBESRZSA-N	315.373	0.175	0	40	DCAB	
C[C@H]1CN(C(=O)CCn2nnc3ccccc3c2=O)C[C@H](C)O1	28655874	MZLFGVDBNQCSDN-RYUDHWBXSA-N	316.361	0.817	0	40	DCAB	
COc1ccc(F)cc1C(=O)N1CCN(S(C)(=O)=O)CC1	40489082	NEHOBVJKIINHRY-UHFFFAOYSA-N	316.354	0.552	0	40	DCAB	
CC(C)n1c(=O)[nH]c2cc(C(=O)N3CCOCC3)ccc2c1=O	32481555	FEZZXGZPWXDXKX-UHFFFAOYSA-N	317.345	0.743	0	40	DCAB	
COc1cc(C(=O)NC[C@H]2CCOC2)ccc1OCC(N)=O	41372262	JEOIKEAULLDKSN-SNVBAGLBSA-N	308.334	0.326	0	40	DCAB	
CC(C)(O)CNC(=O)C(=O)Nc1cnn(Cc2ccccc2)c1	75110632	SPJTVZONDAQWIE-UHFFFAOYSA-N	316.361	0.757	0	40	DCAB	
C[C@H](C(=O)NC(N)=O)N1CCN(CCc2ccccc2)CC1	23249383	PBUWSGGJBSYAJG-CYBMUJFWSA-N	304.394	0.430	0	40	DCAB	
Cc1cc(C(=O)N[C@H]2CCS(=O)(=O)C2)c2c(C)noc2n1	54400486	HEAALYLDZJZOBK-VIFPVBQESA-N	309.347	0.757	0	40	DCAB	
NC(=O)NC(=O)CCN1CCCN(Cc2ccc(F)cc2)CC1	55472065	QAAYWRILXVGBSS-UHFFFAOYSA-N	322.384	0.918	0	40	DCAB	
CO[C@@H]1CC[C@@H]2OCCN(S(=O)(=O)c3cnn(C)c3)[C@@H]2C1	108361318	VPYKDQVNVUDRTC-RTXFEEFZSA-N	315.395	0.377	0	40	DCAB	
COc1ccc(C(=O)O)cc1S(=O)(=O)NCCN(C)C	3276895	WPBKAZMLTNYKBR-UHFFFAOYSA-N	302.352	0.233	0	40	DCAB	
CC(C)(C)c1nnnn1CC(=O)N1CCN(C(=O)C2CC2)CC1	68184344	OCGPENUUMFTHSJ-UHFFFAOYSA-N	320.397	0.051	0	40	DCAB	
C[C@@H]1N=C(NCc2cccc(CN3CCOCC3)c2)OC1=O	58342903	OHLCWOQJHSJCFO-LBPRGKRZSA-N	303.362	0.910	0	40	DCAB	
C[C@H](C(=O)NC(N)=O)N1CCC(C(=O)NCc2ccco2)CC1	58415701	YXRZTXLNSHMAJA-SNVBAGLBSA-N	322.365	0.191	0	40	DCAB	
CC(C)C(=O)N1CCN(c2ncc(S(N)(=O)=O)s2)CC1	69368013	VNFFKICUKJURPI-UHFFFAOYSA-N	318.424	0.095	0	40	DCAB	
O=C(CCn1[nH]c(=O)c2ccccc2c1=O)NCc1ccccn1	7129739	IQIITQFTKFHPHA-UHFFFAOYSA-N	324.340	0.791	0	40	DCAB	
C[C@H](CN1CCOCC1)Nc1cc(N2CCC[C@@H]2CO)ncn1	72276126	KTKPXCQEOHSRHC-ZIAGYGMSSA-N	321.425	0.570	0	40	DCAB	
CCOC(=O)[C@H](C)N(C)C(=O)Cc1ccc(-n2cnnn2)cc1	79095027	JZSRCDUWDSRZIP-NSHDSACASA-N	317.349	0.615	0	40	DCAB	
Cc1nn(C)c(Cl)c1/C=C/C(=O)N1CCOC[C@@H]1C(=O)O	88375103	JCYYVDHWWUKKNA-HMDXOVGESA-N	313.741	0.707	0	40	DCAB	
NC(=O)C[C@H](NC(=O)COc1ccccc1)C1CCOCC1	75092017	WOLDBTRFTSNZQD-AWEZNQCLSA-N	306.362	0.852	0	40	DCAB	
CC(=O)N1CCN(C(=O)[C@@H]2CN(c3nccs3)CCO2)CC1	72366464	FHLOLTGUOPUOGV-LBPRGKRZSA-N	324.406	0.039	0	40	DCAB	
CO[C@@H]1C[C@@H](c2n[nH]c(C3CC3)n2)N(CC(=O)N2CCC2)C1	570949529	KFPPRCDJXZLTHI-NEPJUHHUSA-N	305.382	0.676	0	40	DCAB	
O=C(O)CCNC(=O)Cn1nc(-c2ccccc2F)ccc1=O	49544816	PYDCFTAUMQTUNL-UHFFFAOYSA-N	319.292	0.640	0	40	DCAB	
COC(=O)c1nnn(C[C@@H](O)c2ccc(OC)cc2)c1CO	98211171	MVGOYMQWFCJFDD-GFCCVEGCSA-N	307.306	0.299	0	40	DCAB	
CN(C)C(=O)CO[C@H]1CSC2(C1)CN(C1CCOCC1)C2	248067047	ZZYUKIGXZFESKO-CYBMUJFWSA-N	314.451	0.830	0	40	DCAB	
Cn1ccc(C(=O)NC[C@@]2(O)CCCN(c3ccccn3)C2)n1	257230296	GBPUJXWUGZLMPQ-INIZCTEOSA-N	315.377	0.576	0	40	DCAB	
NC(=O)C[C@@]1(O)COCCN(C(=O)C2CCC(F)(F)CC2)C1	585280376	GHVPRACBJHBPOX-ZDUSSCGKSA-N	320.336	0.277	0	40	DCAB	
CNC(=O)CC[C@]1(OC)CCCN(Cc2cnc(NC)nc2)C1	585276702	HKVDEEXGMSSUMQ-MRXNPFEDSA-N	321.425	1.026	0	40	DCAB	
CNC(=O)C[C@@]1(COC)CCCN1C(=O)Cc1nonc1C	585278015	OVSHSNXSRNHKCR-CQSZACIVSA-N	310.354	0.064	0	40	DCAB	
CCCNC(=O)[C@H]1CCCN(C(=O)c2ccc(=O)n(C)n2)C1	50726924	WGCFIPFZMMRZJB-NSHDSACASA-N	306.366	0.159	0	40	DCAB	
COC(=O)Cn1cc(I)cc(C)c1=O	95975453	RYCHUOHFKBQQKW-UHFFFAOYSA-N	307.087	0.934	0	40	DCAB	
Cn1cccc(C(=O)N2[C@H]3CC[C@H]2CC(n2cncn2)C3)c1=O	828185530	ZKUZUBYEDURTSH-RYUDHWBXSA-N	313.361	0.985	0	40	DCAB	
CCOC(=O)[C@H](SC1=NN1c1cc(C)nc(N)n1)C(C)=O	16847993	MGCHKRVBQASSJI-SUSUGVNDSA-N	309.351	0.712	0	40	DCAB	
CC(C)Cc1nc2n(n1)[C@@H](C(=O)NC[C@@H]1CCCO1)CC(=O)N2	17055769	OXTLGQYEDJRXAX-WDEREUQCSA-N	321.381	0.655	0	40	DCAB	
CCc1cnc2c(c1N1CCC(O)CC1)c(=O)n(C)c(=O)n2C	12226897	LGGBDGNWAXXNDQ-UHFFFAOYSA-N	318.377	0.156	0	40	DCAB	
Cc1nc(CN2CCO[C@@H](C(=O)N3CCSCC3)C2)co1	1888900793	FIVNCUNMUDQIHF-CYBMUJFWSA-N	311.407	0.759	0	40	DCAB	
CCN=c1ccnc(N2CCN(c3nccn4nccc34)CC2)[nH]1	1889138895	FBWNIEWDDUPUFI-UHFFFAOYSA-N	324.392	0.700	0	40	DCAB	
CN1C(=O)[C@@H]2CN(c3ncnc4ccc(F)cc34)C[C@@H]2C1=O	866164917	CMYUGMWIGXBSGY-PHIMTYICSA-N	300.293	0.820	0	40	DCAB	
CC(=O)N1CCN(CC(=O)NCCc2ccc(F)cc2)CC1	38335172	UVGUPRGZFGOIJQ-UHFFFAOYSA-N	307.369	0.649	0	40	DCAB	
COc1cnc(O[C@H]2CCN(CC(=O)NC(C)(C)C)C2)nc1	2087045494	NZMGHUJSNLQHKT-NSHDSACASA-N	308.382	0.853	0	40	DCAB	
Cc1nc(C(=O)N2C[C@H]3ON=C(C(=O)N(C)C)[C@H]3C2)cs1	1565550706	GZGPVOOGKJMNFN-WCBMZHEXSA-N	308.363	0.367	0	40	DCAB	
CCn1c(SCCC(=O)OC)nc2c1c(=O)[nH]c(=O)n2C	16839504	UEWPGLAVKXFKAK-UHFFFAOYSA-N	312.351	0.098	0	40	DCAB	
O=C(Nc1ccon1)C1CN(c2cc(-n3ccnc3)ncn2)C1	575607378	BZHOZQXTUNLUST-UHFFFAOYSA-N	311.305	0.725	0	40	DCAB	
O=C(NCc1nnc2c(O)nccn12)c1ccc2[nH]cnc2c1	244986210	JKPJCQKSTIBQAK-UHFFFAOYSA-N	309.289	0.636	0	40	DCAB	
CC1(CC(=O)NN2C(=O)c3ccccc3C2=O)OCCCO1	337630	ITHBXOWGBUJRJH-UHFFFAOYSA-N	304.302	0.857	0	40	DCAB	
C[C@@H]1CN(C(=O)Cn2nc(-c3cccs3)oc2=O)CCO1	40477937	PGXNJTYQHNATBZ-SECBINFHSA-N	309.347	0.812	0	40	DCAB	
Cc1cccc(N([C@H]2CCS(=O)(=O)C2)S(C)(=O)=O)c1	4852317	JWLZXMFQMKJPDF-LBPRGKRZSA-N	303.405	0.948	0	40	DCAB	
COc1cc([C@H]2NC(=O)Nc3c2c(=O)[nH]c(=O)n3C)ccc1O	20763193	KEDXSQJLADXIEB-SNVBAGLBSA-N	318.289	0.012	0	40	DCAB	biogenic
CS(=O)(=O)N[C@H]1CCCN(C(=O)CC[C@@H]2CCCO2)C1	29202369	RMXQKGNYVKDNHY-RYUDHWBXSA-N	304.412	0.486	0	40	DCAB	
Cc1ccccc1N1C(=O)C[C@@H](SC[C@@H](N)C(=O)O)C1=O	10037953	VNOZXPYOUZOEDE-MWLCHTKSSA-N	308.359	0.772	0	40	DCAB	
CCNC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21	8324941	CVNVZGUCXXXXSX-NSHDSACASA-N	307.375	0.736	0	40	DCAB	
CCCC(=O)N1CCN(Cc2nc3c(cnn3C)c(=O)[nH]2)CC1	52863912	XZRPKXRFLWPJKH-UHFFFAOYSA-N	318.381	0.101	0	40	DCAB	
COCC(=O)NCc1ccc(CN2C(=O)NC(C)(C)C2=O)cc1	53128370	NNSZHHBIRRTMIR-UHFFFAOYSA-N	319.361	0.780	0	40	DCAB	
COCCN1C[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O)CC1=O	33449897	HFAOQWIGEVTKAR-WDEREUQCSA-N	300.355	0.097	0	40	DCAB	
Cn1cc(NC(=O)c2cc(C(F)(F)F)nn2C)c(C(N)=O)n1	2771173	MIFJBAXAGSJDRB-UHFFFAOYSA-N	316.243	0.524	0	40	DCAB	
Cc1nn(C[C@@H](O)CN2CCOCC2)c(=O)c2ccccc12	42755871	ZFGTUUIAGSZCAR-ZDUSSCGKSA-N	303.362	0.398	0	40	DCAB	
O=C(C1=NN[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12)c1cccnc1	101065561	QWEQABDTQGHIMQ-TZMCWYRMSA-N	320.308	0.782	0	40	DCAB	
CCOCCN1CCN(C(=O)CNC(=O)[C@H](C)CC)C[C@@H]1C	107352735	JQICOMKFQXSCHO-KGLIPLIRSA-N	313.442	0.718	0	40	DCAB	
NC(=O)CC1CCN(Cc2nnnn2-c2ccccc2)CC1	44951124	RRKUTQQQOUHTBZ-UHFFFAOYSA-N	300.366	0.750	0	40	DCAB	
Cn1nc(C(=O)N[C@@H](CC(=O)O)c2ccc(F)cc2)ccc1=O	13177052	YOEPKSJFKXDPGA-LBPRGKRZSA-N	319.292	0.865	0	40	DCAB	
C[C@@H](CN1CCOCC1)NC[C@H](O)c1ccc2c(c1)OCO2	69161053	WDLJDQFEIVQJCA-JSGCOSHPSA-N	308.378	0.759	0	40	DCAB	
O=C(C[C@@H]1N=C(N2CCOCC2)N=C1O)NCc1ccccc1	13728626	LODIWWLQSHJNMY-ZDUSSCGKSA-N	316.361	0.720	0	40	DCAB	
CC[C@@H]1CN(C(=O)CN2CCC(N3CCNC3=O)CC2)CCO1	64953460	LYHDVMZQBGASPF-CQSZACIVSA-N	324.425	0.113	0	40	DCAB	
COC(=O)[C@H](c1cc(F)ccc1F)N(C)S(=O)(=O)N(C)C	69373586	CZOUFCQEYOMHGR-NSHDSACASA-N	322.333	0.917	0	40	DCAB	
C[C@@H](OCC1CC1)C(=O)N1CCC(N2CCC[C@@H]2C(N)=O)CC1	69569775	YSXFTRFPJOTKNH-IUODEOHRSA-N	323.437	0.742	0	40	DCAB	
COC(=O)c1c(NC(=O)C(=O)NC[C@H](C)O)sc(C)c1C	9304914	NOYAYOFJZJCPCK-LURJTMIESA-N	314.363	0.587	0	40	DCAB	
Cn1cc(N2CC[C@H](NS(=O)(=O)c3ccccc3)C2)cn1	71910790	GEAOGUXVPUBULA-LBPRGKRZSA-N	306.391	0.977	0	40	DCAB	
Cc1nc(C)n(C[C@@H]2CN(CCN3CCCC3=O)CCO2)n1	72253497	IHYMMKWPRDEIAY-AWEZNQCLSA-N	307.398	0.218	0	40	DCAB	
O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN2CCC[C@@H]2C1	72277735	ZDNLAUWNDSLFMC-GFCCVEGCSA-N	324.402	0.927	0	40	DCAB	
O=C(CN1CCC(c2cn[nH]c2)CC1)N[C@@H]1CCCCNC1=O	97203527	QAFFWZQGASMYRU-CQSZACIVSA-N	319.409	0.374	0	40	DCAB	
CN1CCN(CCNS(=O)(=O)c2ccccc2)C(C)(C)C1	95452477	UPFPCEDGGXFQHI-UHFFFAOYSA-N	311.451	0.991	0	40	DCAB	
CN(Cc1ncnn1C)S(=O)(=O)c1ccc(Cl)nc1	74980163	DZDNOONPWYMUAR-UHFFFAOYSA-N	301.759	0.684	0	40	DCAB	
CCCC(=O)N1CCCC[C@@H]1C(=O)N(C)C[C@H](O)COC	75092809	HUUIXYFWJLQHSS-QWHCGFSZSA-N	300.399	0.633	0	40	DCAB	
CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(CN)C(=O)O	218513077	RDFWXNYOFZFOBN-HOSYDEDBSA-N	303.767	0.880	0	40	DCAB	
CNC(=O)CCNC(=O)[C@@]1(C)CC(c2ccc(F)cc2)=NO1	226747210	WNPOMSKMMSUYDN-OAHLLOKOSA-N	307.325	0.961	0	40	DCAB	
Cc1cc2c(N3CCN(S(=O)(=O)C4CC4)CC3)nccn2n1	528118532	OXCXURDRGVAVEY-UHFFFAOYSA-N	321.406	0.652	0	40	DCAB	
CN[C@H]1CC2(CCN(C(=O)Cn3ccnc3)CC2)OC[C@]1(C)O	257214578	CMNFZXPQJHKGNV-ZFWWWQNUSA-N	322.409	0.004	0	40	DCAB	
Cc1cc([C@H]2CN(C(=O)Cn3cccnc3=O)CCO2)ccn1	257230080	GASNYGNSMGZRLF-CQSZACIVSA-N	314.345	0.547	0	40	DCAB	
CNC(=O)[C@H]1CN(C(=O)CCc2ccccc2)CCN1C(C)=O	257215237	CPFWWDQTRSPYBN-OAHLLOKOSA-N	317.389	0.425	0	40	DCAB	
Cc1cc(O)nc([C@@H]2CN(C(=O)c3cnccn3)CCO2)n1	257233167	GOCBZWGWRCILAT-NSHDSACASA-N	301.306	0.494	0	40	DCAB	
COc1ccc(CCN2CCN(C(C)=O)[C@@H](C(N)=O)C2)cc1	257318895	VPVVSXPTNBTVSW-OAHLLOKOSA-N	305.378	0.256	0	40	DCAB	
CN1CCN(C(=O)c2cn(CC(=O)O)nn2)c2ccc(F)cc21	901918308	ZGCAIRADEKBQDX-UHFFFAOYSA-N	319.296	0.598	0	40	DCAB	
CNC(=O)C[C@@]1(COC)CN(C(=O)c2cccn2C)CCO1	585276839	RMKXQZCBPCFACA-HNNXBMFYSA-N	309.366	0.019	0	40	DCAB	
COCCN1CCCN(C(=O)N[C@H](C)c2nncn2C)CC1	65437109	VAHIYZPMFWIKAL-GFCCVEGCSA-N	310.402	0.240	0	40	DCAB	
C[C@@H]1CNCC[C@@H]1NS(=O)(=O)c1ccc2c(c1)OCCO2	94345669	XXUVFWNNUQGFQY-PWSUYJOCSA-N	312.391	0.734	0	40	DCAB	
O=C(NCCC(=O)N1CCOCC1)c1ccn(C(F)F)n1	19403613	WCIHTHDBTHNMEF-UHFFFAOYSA-N	302.281	0.257	0	40	DCAB	
CCCC(=O)N1CC[C@@H](c2nn(CCN)c3nccnc23)C1	19501078	BLACZOPTSVYAEB-LLVKDONJSA-N	302.382	0.901	0	40	DCAB	
CC(=O)N1CCC(C(=O)N2CC[C@@H](Oc3cccnn3)C2)CC1	225410251	UJIWSVLDJFEYNR-CQSZACIVSA-N	318.377	0.715	0	40	DCAB	
CC(=O)Nc1ncc(S(=O)(=O)N2C[C@H]3C[C@H]2CO3)s1	575608424	SLVYGLYZJGSMGP-JGVFFNPUSA-N	303.365	0.263	0	40	DCAB	
Cn1ccnc(N2CCN(c3ccc(C4CC4)nn3)CC2)c1=O	575606885	GLQYWVYJFYWWRS-UHFFFAOYSA-N	312.377	0.774	0	40	DCAB	
C[C@]1(NS(=O)(=O)c2cccc(F)c2)CCS(=O)(=O)C1	9548709	QYNMBYDJMLOSNS-NSHDSACASA-N	307.368	0.681	0	40	DCAB	
Cc1cc(NC2CN(c3nnc(C)s3)C2)n2ncnc2n1	1888866610	GPNLVYIVLWOERO-UHFFFAOYSA-N	302.367	0.893	0	40	DCAB	
Cc1cc2c(N3CCO[C@H](C(=O)NC4CC4)C3)nccn2n1	1889085235	LTBQXFKXKRVAQS-ZDUSSCGKSA-N	301.350	0.522	0	40	DCAB	
Cc1nn(C)c(C)c1C(=O)O[C@@H](C)C(=O)NC(=O)NC1CC1	22133618	UPLLEJBUTTXGRL-VIFPVBQESA-N	308.338	0.570	0	40	DCAB	
Cc1noc(C)c1C(=O)NCc1noc([C@@H]2CCC(=O)N2C)n1	1775964107	SBAHJSJWHXIZBX-VIFPVBQESA-N	319.321	0.898	0	40	DCAB	biogenic,in-vitro
CC(C)n1ccnc1CN1CCO[C@]2(COCC(=O)N(C)C2)C1	2037984010	NGGYSLARQXIXOP-INIZCTEOSA-N	322.409	0.524	0	40	DCAB	
Cc1nc(C(=O)N2CC3(CCN(S(C)(=O)=O)C3)C2)cs1	1565553330	ULTFZZFDRBOLKN-UHFFFAOYSA-N	315.420	0.559	0	40	DCAB	
Cc1noc(C2CN(C(=O)c3cccc(-n4cnnn4)c3)C2)n1	49482258	HOLNJMGKMLRGQL-UHFFFAOYSA-N	311.305	0.593	0	40	DCAB	
O=C(Cn1ncccc1=O)NCc1cn(-c2ccsc2)nn1	575618823	PHXOAQOOQVBZOB-UHFFFAOYSA-N	316.346	0.202	0	40	DCAB	
COCCCN1CC2=C(C1=O)[C@H](c1ccc(O)cc1)NC(=O)N2	8718094	UINMUNZKGRVQDN-AWEZNQCLSA-N	317.345	0.879	0	40	DCAB	
NC(=O)NC(=O)CSc1nnc(-c2ccc(F)cc2)n1N	21145675	VZHDMLFHBKUFHD-UHFFFAOYSA-N	310.314	0.085	0	40	DCAB	
O=C1[C@H]2[C@@H]3C=C[C@](CO)(O3)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2	100184966	OAXCOCSRTWIWQB-RKOGSIPDSA-N	315.281	0.221	0	40	DCAB	
Cc1c(C(=O)N2CCOCC2)cnc2nc(-c3cccnc3)nn12	10382343	ZCLYSQXBEGANJZ-UHFFFAOYSA-N	324.344	0.967	0	40	DCAB	
CN1CCO[C@H](CNCC(=O)N2CCC(c3ccccc3)=N2)C1	75133328	PQIGXHAUOGJNSE-OAHLLOKOSA-N	316.405	0.543	0	40	DCAB	
C[C@@H]1Oc2ccccc2N(CC(=O)NC[C@@H]2CCOC2)C1=O	41370327	YRJKZQFDFZXJIV-RYUDHWBXSA-N	304.346	0.953	0	40	DCAB	
COc1ccccc1N1C[C@@H](C(=O)N2CCOCC2)CC1=O	23680759	URAWLSYKKFSPDI-LBPRGKRZSA-N	304.346	0.907	0	40	DCAB	
O=C(NC[C@H]1CCCO1)[C@H]1COCC(=O)N1Cc1ccccc1	89834805	AINMJBHOHXMDNL-HUUCEWRRSA-N	318.373	0.709	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)N(C[C@H]1CCOC1)C1CC1	42871936	IYZRXVKEUJIHSP-GHMZBOCLSA-N	302.396	0.384	0	40	DCAB	
CCc1ccc(NCC(=O)N2CCNC2=O)c(C(=O)OC)c1	57860063	OIEOABTWDRNYKS-UHFFFAOYSA-N	305.334	0.999	0	40	DCAB	
CC[C@@H](O)CN1CCN(C(=O)c2ccc3nncn3c2)CC1	89943351	DTQFZRNQJAZBLD-CYBMUJFWSA-N	303.366	0.258	0	40	DCAB	
CCS(=O)(=O)CC(=O)N1CCC[C@H](n2nc(C)nc2C)C1	75602732	YVRYEVVWUADCSD-LBPRGKRZSA-N	314.411	0.493	0	40	DCAB	
COCCN(CC(F)F)S(=O)(=O)c1ccc(C(N)=O)cc1	58266044	OWZNPQADDBIQIH-UHFFFAOYSA-N	322.333	0.688	0	40	DCAB	
O=C1O[C@@H](C(=O)NCCNc2cnccn2)Cc2ccccc21	44913676	ZKQBCYZHBIAEKC-CYBMUJFWSA-N	312.329	0.786	0	40	DCAB	
C[C@@H](NC(=O)COc1ccccc1F)C(=O)N1CCOCC1	58357243	PQLXOVKMQHQFAY-LLVKDONJSA-N	310.325	0.568	0	40	DCAB	
CNC(=O)NC(=O)CN1C(=O)N[C@@](C)(c2ccc(C)cc2)C1=O	3461278	ZBHAGZPAYOHGBC-HNNXBMFYSA-N	318.333	0.218	0	40	DCAB	
CNC(=O)CN1CCC(NC(=O)N2C[C@H](C)O[C@@H](C)C2)CC1	69455635	CMNTUJMJBRZLAG-RYUDHWBXSA-N	312.414	0.016	0	40	DCAB	
C[C@@H](N)[C@H]1CCCCN1S(=O)(=O)c1ccc(C(N)=O)cc1	63194029	OBXRXRYZEQJKMO-ZWNOBZJWSA-N	311.407	0.676	0	40	DCAB	
C[C@@H](Cn1ccnc1)NC(=O)N1CCC[C@@H](c2nncn2C)C1	65449755	BKPOEHPOAYNSKS-QWHCGFSZSA-N	317.397	0.989	0	40	DCAB	
Cc1cnc(NC(=O)Cn2cnc3c(cnn3C)c2=O)s1	8747697	BJNHTUORRZHKRE-UHFFFAOYSA-N	304.335	0.534	0	40	DCAB	
O[C@@H](COCc1ccco1)CN1CCC[C@@H]1Cn1cncn1	69849423	NAHBSSURSLWONH-ZIAGYGMSSA-N	306.366	0.913	0	40	DCAB	
NC(=O)C1CCN(C(=O)Cc2n[nH]c(=O)c3ccccc23)CC1	9183826	ZORWNNCVYNFWRI-UHFFFAOYSA-N	314.345	0.190	0	40	DCAB	
COc1ccc(Br)cc1CCC(=O)NCC(N)=O	72292306	BIRGDDDYYGNEDK-UHFFFAOYSA-N	315.167	0.992	0	40	DCAB	
O=C(CCn1cncn1)N[C@H]1CCN(c2ccccc2F)C1=O	72281136	QIRKBBGATQFSBI-LBPRGKRZSA-N	317.324	0.729	0	40	DCAB	
COC(=O)c1ccc([C@@H](C)N2CCn3c(nn(C)c3=O)C2)o1	95984117	BFTWIYBKODPDGU-SECBINFHSA-N	306.322	0.538	0	40	DCAB	
Cc1cc(O)c(-c2ccc3c(=O)n(C)c(=O)n(C)c3n2)c(=O)o1	1547139077	ZXBVSPXARTUPER-UHFFFAOYSA-N	315.285	0.266	0	40	DCAB	biogenic
CCC1CCC(NC(=O)C(=O)NCCN2CCOCC2)CC1	408706995	HJQBZDKAGHBTLQ-UHFFFAOYSA-N	311.426	0.520	0	40	DCAB	
COC[C@@]1(C(=O)O)[C@H](c2ccc(OC)cc2)[C@@H]1S(C)(=O)=O	218075547	FRWHWVDJRXDYJY-MBNYWOFBSA-N	314.359	0.923	0	40	DCAB	
O=C(C[S@@](=O)c1ccc2[nH]ncc2c1)NC[C@H]1CCCO1	566784280	QZKPABVWCMXOPS-WSVYEEACSA-N	307.375	0.966	0	40	DCAB	
CCN1CCC[C@H]1CNC(=O)C(=O)Nc1ccc(OC)nc1	40288022	ZWYFSRZZCZGNGF-LBPRGKRZSA-N	306.366	0.629	0	40	DCAB	
CC(C)(C)OC(=O)NCCNC(=O)[C@H]1CC[C@H](C(=O)O)S1	225765052	FIAAMMAAKKTCCI-RKDXNWHRSA-N	318.395	0.976	0	40	DCAB	
CCN1C[C@H]2C3=C(CC[C@H]2S1(=O)=O)CN(C(=O)C1CC1)C3	96252122	XGNJHQFBJJPAIA-UONOGXRCSA-N	310.419	0.979	0	40	DCAB	
CCN1CCC[C@@H]1CNC(=O)Cn1nc2c(cc1=O)CCCC2	95480067	FSUXGFFXCZUHGG-CQSZACIVSA-N	318.421	0.723	0	40	DCAB	
CCCS(=O)(=O)N1CC[C@H]2OCC[C@@]2(c2nnc(C)o2)C1	96038821	JSCDSGOQLUMENP-DGCLKSJQSA-N	315.395	0.850	0	40	DCAB	
COC(=O)[C@]1(C)N[C@H](c2ccc(F)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	231644525	STPRPDBQGGFLRO-DSZLRUIBSA-N	320.320	0.633	0	40	DCAB	
CC(=O)N1CCN(Cc2cnn(C)c2C)C[C@@H](C(=O)N(C)C)C1	257283216	OXGCCCIRGNCIEC-OAHLLOKOSA-N	321.425	0.097	0	40	DCAB	
Cc1ncncc1C(=O)N(C)[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O	257259289	KXRAOLPPDILOFO-RBSFLKMASA-N	320.393	0.081	0	40	DCAB	
Cc1c[nH]c([C@H]2COCCN2C(=O)c2ccc(=O)n(C)c2)n1	257329857	XLUSNKVCWUNQMB-GFCCVEGCSA-N	302.334	0.631	0	40	DCAB	
C[C@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1ncn(CC(=O)O)n1	647784488	WKAJJUXBXSDBSR-PELKAZGASA-N	318.289	0.530	0	40	DCAB	
CC(C)(C)OC(=O)N1C[C@@H]2CS(=O)(=O)C[C@]2(C(=O)O)C1	390822135	JVVJJSONLLTUBZ-PRHODGIISA-N	305.352	0.353	0	40	DCAB	
C[C@@H]1C[C@H]1C(=O)N1CC2(C[C@@H](OCC(=O)N(C)C)CS2)C1	575403722	NFZOMUSHBGPQOI-IJLUTSLNSA-N	312.435	0.834	0	40	DCAB	
CN(C)C(=O)C1=NO[C@@H]2CN(C(=O)c3cccc(F)c3)C[C@H]12	585109073	SIQNIMSXRJDABS-NWDGAFQWSA-N	305.309	0.741	0	40	DCAB	
CCOC[C@H]1Cc2c(ncn2C)CN1C(=O)c1ccn(C)n1	585094921	UMHVYFMZPFCOQF-LLVKDONJSA-N	303.366	0.757	0	40	DCAB	
Cc1nc(N)cc([C@@H]2CN(C(=O)c3ccn(C)n3)CCO2)n1	72387809	IMVVJABZIQUNRD-LBPRGKRZSA-N	302.338	0.314	0	40	DCAB	
Cc1ccc(C)c(NC(=O)C[C@H](C(=O)O)N2CCNCC2)c1	22466414	WIWOGTHNLWVFSY-CQSZACIVSA-N	305.378	0.990	0	40	DCAB	
CCN=c1nc(N2CCN(c3ccn4nccc4n3)CC2)cc[nH]1	1889138933	TYPNOUDZYSXBOS-UHFFFAOYSA-N	324.392	0.700	0	40	DCAB	
CN1C[C@]2(CCN(C(=O)CCc3cccnc3)C2)COCC1=O	2037985241	CHGJPGILDUFLPG-KRWDZBQOSA-N	317.389	0.722	0	40	DCAB	
CCN(CC)CCNC(=O)C(=O)Nc1ccc2c(c1)OCCO2	5250968	FSXATPLUROOKGE-UHFFFAOYSA-N	321.377	0.854	0	40	DCAB	
COCC[C@](C)(O)CNC(=O)CN1C(=O)c2ccccc2C1=O	266601157	ZEPOERKQZBJJQM-INIZCTEOSA-N	320.345	0.186	0	40	DCAB	
COc1cccc(Cn2c(=O)c3c(ncn3C)n(C)c2=O)c1	40159360	NUIZGWZLFYVFRB-UHFFFAOYSA-N	300.318	0.491	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H](C(=O)N=c2[nH]c3ccccc3[nH]2)C1	40494344	ZNMMROYIUOFRQB-JTQLQIEISA-N	322.390	0.595	0	40	DCAB	
O=S(=O)(NCc1cccnc1-n1cncn1)N1CCCCC1	40527735	QWQWHNLYHMAECJ-UHFFFAOYSA-N	322.394	0.483	0	40	DCAB	
CCNC(=O)NC(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O	3459985	NNUYAWIKKKNQIF-OAHLLOKOSA-N	318.333	0.299	0	40	DCAB	
CCNC(=O)c1cc(S(=O)(=O)NC(C)(C)CO)c(C)s1	6680146	KWGVQKVUKGEPBW-UHFFFAOYSA-N	320.436	0.855	0	40	DCAB	
CS(=O)(=O)NC1CC2(CCN(C(=O)c3ccnnc3)C2)C1	108527811	FLVRTRGXQSVNIB-UHFFFAOYSA-N	310.379	0.021	0	40	DCAB	
CNC(=O)[C@@H]1CCC[C@@H]1NC(=O)[C@H](C)S(=O)(=O)C(C)C	108150082	NQUWEUSGSNDKKI-AXFHLTTASA-N	304.412	0.229	0	40	DCAB	
Cc1nc2n(n1)C[C@H](NCc1nnnn1-c1ccccc1)CC2	69874416	FPYFRKXICPEAKP-GFCCVEGCSA-N	310.365	0.667	0	40	DCAB	
O=C(CS(=O)(=O)Cc1ccccc1)N[C@H]1CCCCNC1=O	46107582	RQLBOKPFYLSYEC-ZDUSSCGKSA-N	324.402	0.386	0	40	DCAB	
COc1ccccc1CNC(=O)CN1C[C@@H](C(N)=O)CC[C@H]1C	69844282	OESQHUFATLYIBF-OCCSQVGLSA-N	319.405	0.897	0	40	DCAB	
COCCN1CCN(CC(=O)N(C)c2nccs2)C[C@H]1C	69840595	UOLAHZPCMMHWEV-GFCCVEGCSA-N	312.439	0.758	0	40	DCAB	
NC(=O)c1cnc(N2CCN(c3ncccn3)CC2)c(Cl)c1	47087799	BOEWQMYCSYVILK-UHFFFAOYSA-N	318.768	0.951	0	40	DCAB	
CN(C)[C@@H](CNC(=O)NCCN1CCOCC1)c1ccco1	47617939	XOPCBTVGJUTPMD-ZDUSSCGKSA-N	310.398	0.514	0	40	DCAB	
O=C(CS(=O)(=O)c1ccccc1Cl)N1CCOCC1	1400555	BOZQXAHQBUIYHY-UHFFFAOYSA-N	303.767	0.973	0	40	DCAB	
CC(C)CCNC(=O)Cn1c(=O)n(C)c(=O)c2sccc21	57426456	BCCPSHUKVWDACF-UHFFFAOYSA-N	309.391	0.924	0	40	DCAB	
O=C1CC[C@@H](C(=O)NCc2ccccc2Cn2cncn2)CN1	47856522	RLUHOEZYHLFPLJ-CYBMUJFWSA-N	313.361	0.469	0	40	DCAB	
CN(C(=O)c1ccc2c(c1)OCCO2)[C@@H]1CCS(=O)(=O)C1	44873116	VSKWTEPDTFKMPU-LLVKDONJSA-N	311.359	0.717	0	40	DCAB	
C[C@@H](NC(=O)CNC(=O)c1ccccc1)C(=O)NC1CCCC1	58226121	HNUKOGUGANMJMJ-GFCCVEGCSA-N	317.389	0.980	0	40	DCAB	
C[C@@H](C(=O)NC1CC1)N1CCC(c2ccnn2CCO)CC1	58343357	ZVLQSZWHJYTYBT-LBPRGKRZSA-N	306.410	0.722	0	40	DCAB	
COC(=O)c1cccc(OCCn2cnnc2[S@](C)=O)c1	58417992	AZQLDTQZDRXIRT-OAQYLSRUSA-N	309.347	0.881	0	40	DCAB	
CONC(=O)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(C)C	12999502	ZBIVIFCXEPOPCF-NSHDSACASA-N	311.363	0.427	0	40	DCAB	
COC(=O)N1CCC[C@H](NC(=O)NCc2nc(C3CC3)no2)C1	69568170	LZFLZMQKOOWFNR-JTQLQIEISA-N	323.353	0.977	0	40	DCAB	
CC[C@]1(C)NC(=O)N(NC(=O)c2ccc3c(c2)OCO3)C1=O	8324137	IHXMSWFJKQFLAY-AWEZNQCLSA-N	305.290	0.781	0	40	DCAB	
Cc1ccc(OC[C@@H](O)CN(C)[C@@H]2CCS(=O)(=O)C2)cc1	8852725	PFVAYWOZNQFHPX-KGLIPLIRSA-N	313.419	0.854	0	40	DCAB	
COCC(=O)N1CCN(Cn2c(=O)oc3ccc(C)cc32)CC1	71817271	IPKHMAUAXAMZOO-UHFFFAOYSA-N	319.361	0.651	0	40	DCAB	
Cn1cc(CNC(=O)N2CCNC(=O)C2)c(-c2ccccc2)n1	97083298	ANZLQANMXKUTEJ-UHFFFAOYSA-N	313.361	0.729	0	40	DCAB	
Cc1cnc(CN(C)[C@H]2CCN(CCS(C)(=O)=O)C2)o1	84258872	UAHBQYDZUSIJFW-LBPRGKRZSA-N	301.412	0.534	0	40	DCAB	
COC(=O)[C@H]1CCCN1C(=O)CN1C(=O)c2ccccc2C1=O	24928630	GLEJXLVYMQMWPB-GFCCVEGCSA-N	316.313	0.447	0	40	DCAB	
NS(=O)(=O)CCNC(=O)[C@H]1C[C@H]1c1cccc(F)c1F	76082797	VNRVETVBUQRRCA-IUCAKERBSA-N	304.318	0.473	0	40	DCAB	
Cc1nc2ncccc2c(=O)n1CCNC(=O)c1ccncc1	95476854	CVVPUEJSQVVPBY-UHFFFAOYSA-N	309.329	0.925	0	40	DCAB	
O=C(NCC1CC1)[C@H]1CCCN(c2nccn3cnnc23)C1	95404336	NFEMODKUNBBNMG-LBPRGKRZSA-N	300.366	0.867	0	40	DCAB	
COCCN(C)CCNC(=O)N1CCC[C@@H]2CN(C)CC[C@@H]21	95996323	DUEQEMMRQUYRTO-CABCVRRESA-N	312.458	0.690	0	40	DCAB	
CCOCCCNC(=O)C(=O)NCCc1ccc(OC)cc1	170335468	BZLZVWOHFMAUEY-UHFFFAOYSA-N	308.378	0.897	0	40	DCAB	
CCn1ccc(C(=O)NCc2cccc(N3CC[C@@H](N)C3)n2)n1	1550190902	BBKXPLZUPYCGCH-GFCCVEGCSA-N	314.393	0.765	0	40	DCAB	
CCN1CCN(CC(=O)O[C@H]2CCC[C@@H](OC)C2)C(=O)C1=O	78442309	FUSAQYBSUVPNIX-NEPJUHHUSA-N	312.366	0.178	0	40	DCAB	
Cc1sc(C(=O)N2CCCC[C@H]2CN)cc1S(N)(=O)=O	521394597	STMTVXNEMRSPJW-VIFPVBQESA-N	317.436	0.657	0	40	DCAB	
Cn1nc(C(F)(F)F)cc1C(=O)N[C@@H]1CCS(=O)(=O)C1	32611034	YKOHKCHBJDXNQU-ZCFIWIBFSA-N	311.285	0.356	0	40	DCAB	
CS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(CN)C(=O)O	218513013	RDFWXNYOFZFOBN-JFGNBEQYSA-N	303.767	0.880	0	40	DCAB	
C[C@@]1(C(N)=O)CN(S(=O)(=O)c2ccc(Cl)cc2)CCO1	72379505	DCLYFTGRYANGQK-LBPRGKRZSA-N	318.782	0.605	0	40	DCAB	
COCCCNC(=O)[C@@H]1OCC(=O)N(C)[C@@H]1c1ccccc1	72237978	XESXTBDYLAMSMA-HUUCEWRRSA-N	306.362	0.738	0	40	DCAB	
COc1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@](CO)(O4)[C@@H]3C2=O)c1	222317149	YOOUOWNQQMTESH-QCQGSNGOSA-N	301.298	0.501	0	40	DCAB	
O=C(CO)N1CC[C@]2(C1)C(=O)N(CC1CC1)c1ccccc12	96080466	BBJOVHWFCIGTHZ-QGZVFWFLSA-N	300.358	0.906	0	40	DCAB	
CN1C(=O)c2cccnc2O[C@H]2CN(Cc3cncnc3)C[C@H]21	514289262	GXVMVFZWEBVSEQ-KGLIPLIRSA-N	311.345	0.589	0	40	DCAB	biogenic,in-vitro
Cc1ccc(C(=O)N2CC[C@H](O)[C@]3(CCCO3)C2)c(=O)n1C	257245001	INRYYLSVQJRUKE-BBRMVZONSA-N	306.362	0.450	0	40	DCAB	
CNc1cc(C)nc([C@@H]2COCCN2C(=O)c2ccnn2C)n1	257324735	WPXWWGKJHXGHBE-LBPRGKRZSA-N	316.365	0.774	0	40	DCAB	
CNC(=O)[C@H]1CN(C(=O)c2c(C)noc2C)CCN1C(C)C	257237691	HHQDQQJEYFBQQT-GFCCVEGCSA-N	308.382	0.572	0	40	DCAB	
CNC(=O)[C@H]1CN(C(=O)Cc2ccccc2OC)CCN1C	257249513	JISAWAIPMHVUPI-CYBMUJFWSA-N	305.378	0.126	0	40	DCAB	
COc1nc(CNC(=O)[C@@H](C)Oc2ccccc2)nc(OC)n1	575604311	WGSDLZKYFGLWQQ-SNVBAGLBSA-N	318.333	0.973	0	40	DCAB	
Cn1cc([C@@H]2CCCN(S(=O)(=O)c3cnn(C)c3)C2)cn1	681291877	QMRVGPCIBORPCG-LLVKDONJSA-N	309.395	0.722	0	40	DCAB	
Cn1cc(C(=O)N2CCN(C[C@H](O)c3cccs3)CC2)nn1	49031437	GNRIODSQJJDAMC-LBPRGKRZSA-N	321.406	0.368	0	40	DCAB	
COCc1nsc(N2CCN(c3ncc(F)cn3)CC2)n1	273444162	CCBWMFSTIAELBA-UHFFFAOYSA-N	310.358	0.940	0	40	DCAB	
Cc1nccc(N2CCC3(CC2)OC(=O)N2CCNC[C@@H]23)n1	1549161037	JHGSLVKFFZOZLY-GFCCVEGCSA-N	303.366	0.548	0	40	DCAB	
COC(=O)C1CCN(C(=O)N[C@H](C(=O)OC)C(C)C)CC1	5301880	GNORATCTGMHAGD-NSHDSACASA-N	300.355	0.779	0	40	DCAB	
CC[C@@H](C)N(CC(=O)O)S(=O)(=O)c1cncc(OC)c1	281864211	NBQXQIYXACUQSO-SECBINFHSA-N	302.352	0.964	0	40	DCAB	
CC(C)N(C)C[C@@H]1CN(C(=O)C2CC(O)C2)Cc2nccn2C1	1565542296	IQMIPVZTLYZBIN-NFOMZHRRSA-N	320.437	0.953	0	40	DCAB	
CN(C)CCN1C[C@@H]2CN(C(=O)CCc3ccc[nH]3)C[C@@H]2C1=O	1565544999	BLVLLWBTQCAMRR-HIFRSBDPSA-N	318.421	0.426	0	40	DCAB	
Cc1ccc(N2C[C@@H](NC(=O)NCCN(C)C)CC2=O)cc1	5123418	UFFPPCNNEURDMH-ZDUSSCGKSA-N	304.394	0.961	0	40	DCAB	
O=C(N[C@@H]1CC(=O)N(c2ccc(F)cc2)C1)N1CCOCC1	5194463	ANYUNHQFDWFKCV-GFCCVEGCSA-N	307.325	0.973	0	40	DCAB	
COCC(=O)N[C@H]1CCc2onc(C(=O)NC3CCCC3)c2C1	2055745653	QWXJPXKCUCWMST-NSHDSACASA-N	321.377	0.967	0	40	DCAB	
Cc1ccccc1Cn1c(NN)nc2c1c(=O)n(C)c(=O)n2C	331206	CPZDBELEOVAGSS-UHFFFAOYSA-N	314.349	0.076	0	40	DCAB	
O=C(CCNc1ncccn1)N1CCN(c2ncccn2)CC1	40527851	DTANWUACMQCECQ-UHFFFAOYSA-N	313.365	0.417	0	40	DCAB	
C[C@H]1CCCC[C@@H]1OCCNC(=O)Cn1ccc(=O)n(C)c1=O	40536076	UKTHWRXTXPKZGD-STQMWFEESA-N	323.393	0.259	0	40	DCAB	
CCCCc1c(C)nc2nc(C(=O)N3CCOCC3)nn2c1O	17112530	PQMMDQDUVPQQPI-UHFFFAOYSA-N	319.365	0.953	0	40	DCAB	
COc1cccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)c1	100230236	YOOUOWNQQMTESH-RSUWNVLCSA-N	301.298	0.501	0	40	DCAB	
Cn1c(N2CCc3ccccc3C2)nc2c1c(=O)[nH]c(=O)n2C	53548165	KCOQRFXBCGSOMW-UHFFFAOYSA-N	311.345	0.523	0	40	DCAB	
CC(=O)N1CCC(C(=O)NCCN2C[C@H](C)O[C@H](C)C2)CC1	42032005	WCUVUBSNBVWIGR-BETUJISGSA-N	311.426	0.470	0	40	DCAB	
Cn1c(=O)[nH]c(=O)c2c1nc(NC1CCCCC1)n2CC(=O)O	1279637	OSBAPLAHCVCPSH-UHFFFAOYSA-N	321.337	0.253	0	40	DCAB	
CCOc1ccc(C(=O)CSc2n[nH]c(=O)[nH]c2=O)cc1	1907387	HLTHILPJYLTPRZ-UHFFFAOYSA-N	307.331	0.832	0	40	DCAB	
NC(=O)Cn1ccc(NCC(=O)Nc2cc(F)ccc2F)n1	58171147	QWUHOAYOIFKTJI-UHFFFAOYSA-N	309.276	0.697	0	40	DCAB	
O=C(CN1CCN(c2nccs2)CC1)NC[C@H]1CCCO1	44894410	ZWTJACZWKNUOCP-GFCCVEGCSA-N	310.423	0.560	0	40	DCAB	
C[C@@H](CN1CCOCC1)NC(=O)c1cc2ccccc2[nH]c1=O	44940543	QDTMFDZDUUEFQF-LBPRGKRZSA-N	315.373	0.979	0	40	DCAB	
Cc1nn(CCO)cc1CCCNC[C@@H]1CNc2ccnn2C1	58331916	BTHOCCRHWFDHAV-CQSZACIVSA-N	318.425	0.644	0	40	DCAB	
CNC(=O)CCNC(=O)CCN1C(=O)[C@@H](C)Oc2ccccc21	58407013	MRPKFASOQXLOKS-LLVKDONJSA-N	319.361	0.443	0	40	DCAB	
COc1cccc(COCC(=O)NCC(=O)N2CCCC2)c1	36396288	UMRSPXQTESYGQI-UHFFFAOYSA-N	306.362	0.950	0	40	DCAB	
CS(=O)(=O)NC[C@@H](c1cccc(F)c1)N1CCOCC1	49334443	GNPLDCAPEYHJCO-ZDUSSCGKSA-N	302.371	0.748	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1cc(-c2ccccc2)[nH]n1	17637930	RJVMLSLDEAFJDF-NSHDSACASA-N	305.359	0.994	0	40	DCAB	
COc1ccccc1[C@@H](CNC(=O)C1=NNC(=O)CC1)N(C)C	65608292	HWLBHUCVUFVYQI-CYBMUJFWSA-N	318.377	0.680	0	40	DCAB	
O=C(NS(=O)(=O)CCC1CCCC1)c1cc2n(n1)CCO2	408491566	AZWGCDLUISJWCP-UHFFFAOYSA-N	313.379	0.915	0	40	DCAB	
C[C@@H]1CC(=O)NCCN1c1ccc2nnc(C(F)(F)F)n2n1	71889458	KBOGFHGADXMIQD-SSDOTTSWSA-N	314.271	0.858	0	40	DCAB	
CCN1CCN(C[C@H](C)CNC(=O)N[C@H](C)COC)CC1	71920303	NMGSLWHDVPUMCN-ZIAGYGMSSA-N	300.447	0.594	0	40	DCAB	
C[C@@H]1CN(C(=O)COC[C@@H]2CCCO2)C[C@@H]1N1CCOCC1	76052487	GLBXSURCQBMNLL-ILXRZTDVSA-N	312.410	0.361	0	40	DCAB	
C[C@@H](NC(=O)CNC[C@@H]1CN(C)CCO1)c1ccc(F)cc1	72267905	YTUCELNNIBBZSI-IUODEOHRSA-N	309.385	0.923	0	40	DCAB	
CNC(=O)[C@@H](NC(=O)Cn1ccc(C)cc1=O)c1ccccc1	84247979	QZAFVKXGZVBRJD-INIZCTEOSA-N	313.357	0.760	0	40	DCAB	
CCC(=O)N1CSC[C@@H]1C(=O)NC[C@H](O)COCC(C)C	84718671	VMXZCDOQETVCBE-NWDGAFQWSA-N	318.439	0.448	0	40	DCAB	
COC(=O)C[C@H]1C(=O)NCCN1CCOc1ccccc1F	95966227	FMOAIEHCLDXMIU-LBPRGKRZSA-N	310.325	0.568	0	40	DCAB	
NC(=O)[C@H]1CCCCN1C(=O)CNC(=O)CC1CCCCC1	95957826	KDOWKWRVHKKFCR-CYBMUJFWSA-N	309.410	0.939	0	40	DCAB	
CCOC(=O)c1cnc(N2CCOC[C@H]2c2nc[nH]n2)nc1C	553343084	DABICWWVQIMPRO-NSHDSACASA-N	318.337	0.658	0	40	DCAB	
CN(C)CC(=O)N1CCC[C@H]1c1cncc(-n2ccnc2)n1	72378581	XBQJDSDISMKYTN-ZDUSSCGKSA-N	300.366	0.887	0	40	DCAB	
CC(=O)N1CCN(C(=O)CCCNC(=O)c2ccsc2)CC1	40462642	QANYHDZGTWAODH-UHFFFAOYSA-N	323.418	0.949	0	40	DCAB	
O=C(Cn1cc(COc2ccc(F)cc2)nn1)N1CCOCC1	227160114	YDYHLXOSWBTGHH-UHFFFAOYSA-N	320.324	0.855	0	40	DCAB	
CCn1ccc(NS(=O)(=O)c2ccc(OCC(N)=O)cc2)n1	226744246	PRNDHTMFWSTAEY-UHFFFAOYSA-N	324.362	0.568	0	40	DCAB	
COC(=O)[C@]1(C)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	222435461	VRNUMPUGSANNOM-HPTBWKMGSA-N	316.357	0.802	0	40	DCAB	
Cn1nccc1C(=O)NCC(=O)Nc1nnc(C2CC2)s1	96192621	BXPZEDJSEFQDAU-UHFFFAOYSA-N	306.351	0.518	0	40	DCAB	
CCN1CCn2c(nn(Cc3cccc(OC)c3)c2=O)C1=O	98213019	FGJPMZJGLPCOBA-UHFFFAOYSA-N	302.334	0.577	0	40	DCAB	
Cc1nc(N2CCOCC2)nc2c1COC[C@]21CCN(C)C1	96244584	FSQRQWDDUPLMIZ-MRXNPFEDSA-N	304.394	0.725	0	40	DCAB	
Cc1cc(C)n(CCC(=O)N[C@H]2CCc3nnc(C)n3C2)n1	97198996	PEVBQBQEDNBVGF-ZDUSSCGKSA-N	302.382	0.921	0	40	DCAB	
Cc1nnn2c1CO[C@@H](CNC(=O)c1ccc3c(c1)OCO3)C2	96069274	AWHJLHPXYGMLGB-NSHDSACASA-N	316.317	0.644	0	40	DCAB	
CNC(=O)c1cn[nH]c1[C@H]1CCCN1S(=O)(=O)c1cn[nH]c1	257330135	XMZUCSYGQNOILY-SNVBAGLBSA-N	324.366	0.018	0	40	DCAB	
COCCN(CC(=O)O)C(=O)c1cccc(N2CCCC2=O)c1	262499198	YVXGIUSZFXAUKO-UHFFFAOYSA-N	320.345	0.987	0	40	DCAB	
O=S1(=O)C[C@@H](O)[C@H](N(CCO)Cc2cccc(Cl)c2)C1	575420407	HOCBJCUXXVHMIV-CHWSQXEVSA-N	319.810	0.292	0	40	DCAB	
Cc1ccc(S(=O)(=O)N[C@H]2C=CS(=O)(=O)C2)c(C)c1	575422941	DOLCVXUMHGPHRU-NSHDSACASA-N	301.389	0.892	0	40	DCAB	
CC(=O)NCC(=O)N1CC[C@](O)(COc2cccc(C)c2)C1	585269571	ZPQIIUCSSBUBSH-MRXNPFEDSA-N	306.362	0.473	0	40	DCAB	
CN1C[C@@H](CO)CC12CN(S(=O)(=O)c1ccc(F)cc1)C2	585093739	BFPPPWVXBHSWLP-NSHDSACASA-N	314.382	0.513	0	40	DCAB	
CCS(=O)(=O)NCCNC(=O)C1(Nc2ccccc2)CC1	585141198	REKFBHDMMKOXKZ-UHFFFAOYSA-N	311.407	0.687	0	40	DCAB	
COC[C@H]1CCn2nccc2CN1C(=O)c1cc(OC)no1	585097081	HKPSWDWXWFXCDQ-LLVKDONJSA-N	306.322	0.941	0	40	DCAB	
C[C@@H](NS(=O)(=O)c1cccs1)C(=O)N1CCOCC1	48666926	ZLJCYPMIHNVUFR-SECBINFHSA-N	304.393	0.274	0	40	DCAB	
O=C(CN1CCO[C@H](Cn2cccn2)C1)NCc1cccs1	69392545	KKPKSXNYPMDILA-ZDUSSCGKSA-N	320.418	0.962	0	40	DCAB	
CCOC(=O)Cn1nnc(Cn2cnc(Cl)c2Cl)n1	2243773	GFQBUXJLDRWXKB-UHFFFAOYSA-N	305.125	0.788	0	40	DCAB	
CCOc1ccc(NC(=O)C[C@@H](NC(C)=O)C(=O)O)c(O)c1	5576270	LGUUEHREDGZRJX-LLVKDONJSA-N	310.306	0.709	0	40	DCAB	
C[C@H](N(C)CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)C(C)(C)C	27132832	VAWAYJOZRRAJFD-VIFPVBQESA-N	310.398	0.215	0	40	DCAB	
CC(=O)c1cccc(NCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c1	29980204	MGCVNCKDRHCHPT-CQSZACIVSA-N	324.402	0.947	0	40	DCAB	
COCCN1C(=O)C[C@H]2[C@H](CNS(C)(=O)=O)[C@@H](C)C[C@H]21	1775964383	MFNRVVCPRRGKSU-NNYUYHANSA-N	304.412	0.055	0	40	DCAB	biogenic,in-vitro
CCN(CC(=O)NC)S(=O)(=O)c1ccc(C(=O)O)cc1	35247018	DKJYYOMSHMQPTR-UHFFFAOYSA-N	300.336	0.141	0	40	DCAB	
O=C(O)[C@@H]1COCCN1S(=O)(=O)c1ccc(F)c(Cl)c1	88376625	WBKKGTIIPUKPAE-JTQLQIEISA-N	323.729	0.953	0	40	DCAB	
COC[C@@H](O)CN(CCO)C[C@H](O)Cn1ccc2ccccc21	36602823	QHFPUUSVICKZOS-HOTGVXAUSA-N	322.405	0.304	0	40	DCAB	
O=C(NCCN1C(=O)Cc2ccccc21)N1CCC[C@H](CO)C1	69420881	NTALZVPLHLXMJH-ZDUSSCGKSA-N	317.389	0.990	0	40	DCAB	
O=C(O)[C@@H]1[C@@H](C(=O)NCCCN2CCOCC2)[C@H]2C=C[C@H]1C2	100617287	FIWQFRKYOLVSGR-XUXIUFHCSA-N	308.378	0.348	0	40	DCAB	
COc1ccc(F)cc1[C@H](C)NC(=O)CN(C)S(C)(=O)=O	40553663	XAWVLAUEKXNOGN-VIFPVBQESA-N	318.370	0.903	0	40	DCAB	
CCOC(=O)[C@@H](NC(C)=O)[C@H](OC(C)=O)c1cccc(N)c1	3040491	XIGUHIZYNQQUDO-UONOGXRCSA-N	308.334	0.941	0	40	DCAB	
OC[C@](Cn1cncn1)(c1ccc(F)cc1F)n1cncn1	6511422	XPMKAGSLKYBDTO-CYBMUJFWSA-N	306.276	0.584	0	40	DCAB	
NC(=O)[C@H](N)CCC[C@H]1NC(=S)N(c2ccccc2)C1=O	6575388	XZPWKRZDRFWUGL-GHMZBOCLSA-N	306.391	0.259	0	40	DCAB	
CN(C)CCN(Cc1ccccc1F)S(=O)(=O)N(C)C	59746168	XHCATMRXSFDGDP-UHFFFAOYSA-N	303.403	0.996	0	40	DCAB	
CCn1c(=O)n(CC(=O)NCC(=O)NC(C)C)c2ccccc21	10760984	GGZKCTKSKARQJB-UHFFFAOYSA-N	318.377	0.464	0	40	DCAB	
O=C(Cn1cnc2ccc(F)cc2c1=O)NC[C@H]1CCCO1	32795040	LTMSOOGJYNRQBE-LLVKDONJSA-N	305.309	0.831	0	40	DCAB	
COc1ccc(S(N)(=O)=O)cc1C(=O)Nc1cccnc1	9603735	AOHYWOKJHNHJCN-UHFFFAOYSA-N	307.331	0.990	0	40	DCAB	
Cc1noc(N)c1C(=O)OCC(=O)NC(=O)c1cccn1C	23076705	TUVBSYJIGGJDNC-UHFFFAOYSA-N	306.278	0.017	0	40	DCAB	
NC(=O)CN1CCC(NC(=O)Cc2ccc3c(c2)CCC3)CC1	43121168	NFNKNGGYHZKLJX-UHFFFAOYSA-N	315.417	0.784	0	40	DCAB	
NC(=O)C1CCN(C(=O)c2cn(-c3cccc(F)c3)nn2)CC1	57511702	DCYCSHJTFWVCNQ-UHFFFAOYSA-N	317.324	0.744	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)N1CCC[C@@H]1CN1CCCC1	58196428	UZFSGJNQBIHLLX-CHWSQXEVSA-N	315.439	0.443	0	40	DCAB	
COCCN(CC(N)=O)S(=O)(=O)c1ccc(Cl)s1	58178713	SJCWSQLYMCCYLL-UHFFFAOYSA-N	312.800	0.524	0	40	DCAB	
CS(=O)(=O)NC1CCN(C(=O)c2n[nH]c3ccccc23)CC1	10270937	BZIVEGWYFZOQIS-UHFFFAOYSA-N	322.390	0.717	0	40	DCAB	
C[C@@H](NC(N)=O)C(=O)OCC(=O)Nc1ccc2c(c1)CCC2	8489855	IYIHODJVDWDJSR-SECBINFHSA-N	305.334	0.714	0	40	DCAB	
C[C@@H](O)CN1CCN(C(=O)c2cc3c(s2)CCOC3)CC1	70038769	NJGFXCBUXJBPEN-LLVKDONJSA-N	310.419	0.959	0	40	DCAB	
CCNC(=O)Nc1ccc([C@H]2OCC(=O)N(C)[C@@H]2CO)cc1	72321434	IDZDITBVWLJJLR-TZMCWYRMSA-N	307.350	0.719	0	40	DCAB	biogenic,in-vitro
Cc1nc2ccc(C(=O)O[C@@H](C)C(=O)NC(N)=O)cc2nc1C	5507325	DBUVNGSFZDFXLT-VIFPVBQESA-N	316.317	0.987	0	40	DCAB	
CC(C)[C@@H](NC(=O)Cn1nc(-c2ccco2)ccc1=O)C(=O)O	71328952	MEOQJBOKADSING-CQSZACIVSA-N	319.317	0.729	0	40	DCAB	
Cn1cc(CCN2CCC[C@H](c3cc(C(N)=O)[nH]n3)C2)cn1	95402701	BDMZUTVHNDQQDC-LBPRGKRZSA-N	302.382	0.664	0	40	DCAB	
CCc1nnsc1C(=O)N1CCN([C@H]2CCC[C@H]2O)CC1	78788541	UYISQXSDHSCOKT-NWDGAFQWSA-N	310.423	0.772	0	40	DCAB	
CCCn1nc(C(=O)N2CC[C@H]3CC[C@@H](C2)N3C)ccc1=O	73991781	BJMZQULRLPSSTC-OLZOCXBDSA-N	304.394	0.962	0	40	DCAB	
CCS(=O)(=O)N(CC(N)=O)c1ccc2c(c1)OCCO2	408703733	XVWWFCIZBOOJLN-UHFFFAOYSA-N	300.336	0.099	0	40	DCAB	
CNC(=O)c1cc(S(=O)(=O)N[C@H](C)COC)ccc1C	408607054	PWJZJHCRXUDTGV-SNVBAGLBSA-N	300.380	0.668	0	40	DCAB	
CCc1nc(C(=O)NC2CN([C@@H]3CCCN(C)C3=O)C2)c(C)o1	1031091251	UVWFQMBMHNQDIQ-GFCCVEGCSA-N	320.393	0.580	0	40	DCAB	
Cc1cc(N2CCC(NC(=O)c3ccc[n+]([O-])c3)CC2)n[nH]1	225750917	YNVKCQOXYBXIAI-UHFFFAOYSA-N	301.350	0.750	0	40	DCAB	
O=C(NCC1CC1)[C@H]1C[C@@H]2CN(S(=O)(=O)C3CC3)C[C@H]1O2	96253057	STMPEXVPUXXKEV-KGYLQXTDSA-N	314.407	0.094	0	40	DCAB	
Cn1cc(CN2CC[C@H]3[C@@H]2CC(=O)N3c2cnn(C)c2)cn1	96245986	WXOLPKLSZZTPAO-KBPBESRZSA-N	300.366	0.533	0	40	DCAB	
CC(C)NC(=O)N1CCC[C@]2(CCN(CCN(C)C)C2=O)C1	96223851	GGNSNAMXKZHBEI-INIZCTEOSA-N	310.442	0.981	0	40	DCAB	
COC(=O)[C@]1(C)N[C@H](c2ccccc2F)[C@H]2C(=O)N(C)C(=O)[C@H]21	245230112	LTCQVMPLFLONCN-PVTKRXDGSA-N	320.320	0.633	0	40	DCAB	
CC(=O)N1Cc2ccnn2[C@@H](CC(=O)NCc2ccccn2)C1	247920249	GTAQIULVAXKXMF-HNNXBMFYSA-N	313.361	0.888	0	40	DCAB	
O=C(O)c1cccc(O[C@@H]2CN(Cc3cc[nH]n3)C[C@H]2O)c1	257315603	VCCQCOMCHVTBJT-ZIAGYGMSSA-N	303.318	0.732	0	40	DCAB	
O=C1CNC(=O)N1CC(=O)N1CCC[C@H]1CCc1ccncc1	257216237	CTQUCKGLDXLZEP-ZDUSSCGKSA-N	316.361	0.557	0	40	DCAB	
O=C(c1cc2c(s1)CCC2)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257318018	VMDOXGNTHYYTNG-CHWSQXEVSA-N	322.430	0.754	0	40	DCAB	
O=C(c1ccccc1Cl)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257334884	YHUAPXFLZMWDEU-ZIAGYGMSSA-N	310.781	0.858	0	40	DCAB	
CN(C(=O)CCn1ccnc1)[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O	257202369	ALLNUWWLWJNNEN-IIAWOOMASA-N	306.410	0.719	0	40	DCAB	
CN(C)C[C@]1(O)CCN(C(=O)CCN2CCc3ccccc32)C1	257314891	UZAIEUYTMIKROR-GOSISDBHSA-N	317.433	0.964	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCO[C@@H](Cc3cccnc3)C2)c1	257237551	HHAIUYIWNRZFKK-ZDUSSCGKSA-N	322.390	0.447	0	40	DCAB	
CC(=O)OC12C3[C@@H]4[C@H]1C1[C@@H]2[C@@H]3C4(Br)C12OCCO2	100716964	XZCCOLJFEOMFTM-ZQAZIEAYSA-N	313.147	0.930	0	40	DCAB	
CNC(=O)[C@]1(C)CN(C(=O)c2c3c(nn2C)CCCC3)CCO1	19746939	HFPFFIOHNWSABV-INIZCTEOSA-N	320.393	0.276	0	40	DCAB	
COc1ccccc1C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O	8939836	DDTVYRVUEMUBRK-JTQLQIEISA-N	315.347	0.313	0	40	DCAB	in-vitro
Cc1cnc(N2CCN(c3ncnc4ncn(C)c34)CC2)nc1	1888888210	WUHYECULMIBMOZ-UHFFFAOYSA-N	310.365	0.788	0	40	DCAB	
O=C(O)[C@@H](Cc1c[nH]cn1)NS(=O)(=O)c1cccs1	21540553	PPNNXOUWDNEFPS-MRVPVSSYSA-N	301.349	0.445	0	40	DCAB	
CN(C)C(=O)CN1CC[C@@H]2CN(C(=O)C3=COCC3)C[C@@H]2CC1	2056224505	STNNCGSXXSMXEH-OKILXGFUSA-N	321.421	0.549	0	40	DCAB	
CC(=O)N[C@@H]1[C@@H]([C@@H]2COC(C)(C)O2)O[C@H]2OC(C)(C)O[C@@H]21	4530915	ARBXTIYDTCGPSN-KQSJRHEJSA-N	301.339	0.519	0	40	DCAB	
COC[C@H](C)NS(=O)(=O)c1ccc(NC(C)=O)c(OC)c1	7376973	SBXWWLQTHGVEFZ-VIFPVBQESA-N	316.379	0.967	0	40	DCAB	
CN1CC(=O)N(C[C@H](O)COCc2ccc3c(c2)OCO3)C1=O	32750840	WSSJAHBGNZBNRZ-NSHDSACASA-N	322.317	0.187	0	40	DCAB	
C[C@H]1CN(C(=O)Cn2nnn(-c3cccs3)c2=O)C[C@H](C)O1	29974281	VNRXHPZWXAQTJB-UWVGGRQHSA-N	323.378	0.126	0	40	DCAB	
O=C(CN1CSCC1=O)N1CCCN(c2cccnn2)CC1	75129180	LLJJMLJLARNSAL-UHFFFAOYSA-N	321.406	0.048	0	40	DCAB	
COCCN1CC2(CCC1=O)CCN(S(C)(=O)=O)CC2	108531709	GCQMWCAFBUXTKT-UHFFFAOYSA-N	304.412	0.297	0	40	DCAB	
COC(=O)CCNC(=O)[C@@H](C(C)C)N1C[C@H](C)O[C@H](C)C1	106581314	DAXIFEUULGYKDC-MBNYWOFBSA-N	300.399	0.800	0	40	DCAB	
CCOC(=O)[C@H]1CCCN(C(=O)CSc2nncn2C)C1	3237158	OPLCZAUPJQEMNO-JTQLQIEISA-N	312.395	0.709	0	40	DCAB	
O=C(NC[C@@H]1CCS(=O)(=O)C1)c1ccc2c(c1)OCCO2	44717852	WGVBAYKYPVTXLG-JTQLQIEISA-N	311.359	0.622	0	40	DCAB	
COCCN(CC(N)=O)S(=O)(=O)c1ccc(F)c(Cl)c1	58246531	KGKDZUBJAOFQFF-UHFFFAOYSA-N	324.761	0.602	0	40	DCAB	
Cn1cc(S(=O)(=O)Nc2cccc3cn[nH]c23)cc1C(N)=O	28245376	RTIWDRXNSHSGST-UHFFFAOYSA-N	319.346	0.801	0	40	DCAB	
CC(C)Cc1noc(CN2CCO[C@@H](Cn3cncn3)C2)n1	70015994	FARCXOHOLXNGSA-GFCCVEGCSA-N	306.370	0.761	0	40	DCAB	
CCc1noc(CN2CC[C@@]3(C2)NC(=O)N(C(C)C)C3=O)n1	83830512	NGIMSZKBYFMVPB-AWEZNQCLSA-N	307.354	0.537	0	40	DCAB	
C[C@@H]1CN(C2CCN(C[C@@H](C)C(=O)OCCO)CC2)CCO1	78995948	VUJICXWPYPGXSV-ZIAGYGMSSA-N	314.426	0.343	0	40	DCAB	
COc1ccc([C@H]2NC(=O)NC3=C2C(=O)N(CCCO)C3)cc1	35590244	LHQKFNVHUUJTHQ-CQSZACIVSA-N	317.345	0.528	0	40	DCAB	
CN(CCCc1cnn(C)c1)C(=O)[C@@H]1CC2(CCNCC2)CN1	72166857	PBPBDCAZDIZTIU-HNNXBMFYSA-N	319.453	0.543	0	40	DCAB	
COCCN(CC(F)F)c1cc(COC)nc2ncnn12	79089727	VFPGXHNPVGLUJY-UHFFFAOYSA-N	301.297	0.989	0	40	DCAB	
NC(=O)[C@H]1CN(Cn2ccc(-c3ccc(F)cc3)n2)CCO1	78404893	RMUUZTWEJMGQBA-CQSZACIVSA-N	304.325	0.833	0	40	DCAB	
CNC(=O)c1cn[nH]c1[C@@H]1CCCN1C(=O)c1cnccn1	72388621	ALPBJBCJRLIMFB-NSHDSACASA-N	300.322	0.537	0	40	DCAB	
CN1C(=O)c2cccnc2O[C@H]2CN(Cc3nccn3C)C[C@H]21	514290240	WKYIXFZBIXXNPM-OLZOCXBDSA-N	313.361	0.533	0	40	DCAB	biogenic,in-vitro
CC1CCN(C[C@@H]2OC[C@H](NC(=O)NC3CCC3)[C@H]2O)CC1	514289059	MXVFUGVTVDTLCV-SOUVJXGZSA-N	311.426	0.698	0	40	DCAB	biogenic,in-vitro
COc1cc(=O)n(C)cc1C(=O)NCc1csc2ncnn12	225651600	XFBYAXWYYIHILZ-UHFFFAOYSA-N	319.346	0.428	0	40	DCAB	
CN(C)C(=O)N1CCCn2c(nc(Cn3ccnc3)cc2=O)C1	96086881	MEBMRLIWXVASTM-UHFFFAOYSA-N	316.365	0.375	0	40	DCAB	
O=C(C1CCOCC1)N1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1	96054030	GOMPRWREZDARTB-OKILXGFUSA-N	302.378	0.798	0	40	DCAB	
CN(C)CC(=O)N1CC[C@@]2(C[C@H](N(C)c3ncccn3)CO2)C1	96072875	ZTNGFWUELNRGJV-XJKSGUPXSA-N	319.409	0.234	0	40	DCAB	
Cc1ncoc1C(=O)N1CCOC[C@H](Cc2cc(O)ncn2)C1	257323313	WJQDKXKAAPAVSB-LLVKDONJSA-N	318.333	0.810	0	40	DCAB	
COCC(=O)N[C@@H]1CN(Cc2ccc(F)cc2Cl)C[C@H]1O	257320230	VVWDKDXNHWOHJB-CHWSQXEVSA-N	316.760	0.787	0	40	DCAB	
COc1nc(OC)nc(N2CCC[C@H](c3ccnc(O)n3)C2)n1	257303010	SFKJAXCAMCJRIR-VIFPVBQESA-N	318.337	0.768	0	40	DCAB	
O=C(CNC(=O)[C@H](F)c1ccc(C(F)(F)F)cc1)NCCO	252478648	ARDFNJFKHLQEQE-LLVKDONJSA-N	322.258	0.941	0	40	DCAB	
CN(C)c1cccc([C@@H]2CN(C(=O)Cn3ccnc3)CCO2)n1	257314058	UVDJQIRQLQKGDB-AWEZNQCLSA-N	315.377	0.944	0	40	DCAB	
CN1CC[C@]2(CN(C(=O)c3cnccn3)CC(F)(F)C2)C1=O	585093138	DWUQLDLRBATAMO-ZDUSSCGKSA-N	310.304	0.806	0	40	DCAB	
CNc1cc([C@H]2CN(C(=O)c3ccn(C)n3)CCO2)nc(C)n1	72387812	KOZRAVZUSZVWGO-CYBMUJFWSA-N	316.365	0.774	0	40	DCAB	
Cc1n[nH]c([C@H]2CN(C(=O)CCOCC(F)(F)F)CCO2)n1	76045113	DDEVBMZNVNUALX-SECBINFHSA-N	322.287	0.982	0	40	DCAB	
COc1c2n(cc(C(=O)O)c1=O)C[C@H]1OCC[C@H](C)N1C2=O	1615819202	KGWJKKUSXSBPSK-IONNQARKSA-N	308.290	0.146	0	40	DCAB	
NC(=O)[C@@H]1CCCN([C@@H]2CC(=O)N(c3ccccc3)C2=O)C1	5731453	MLZJDHFHGJFLBQ-DGCLKSJQSA-N	301.346	0.516	0	40	DCAB	
Cc1cc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)nn1C	12117085	OIZPHPHRUXIBGG-UHFFFAOYSA-N	322.346	0.860	0	40	DCAB	
CCC[C@H](c1nnnn1C[C@H]1CCCO1)N1CCN(C)CC1	19501880	HIYVFEYVXFJMEO-ZIAGYGMSSA-N	308.430	0.941	0	40	DCAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)Cc1c(C)n[nH]c1C	643586197	GKNPPMGCFDAAMY-NFAWXSAZSA-N	311.382	0.456	0	40	DCAB	
CCn1cc(Cl)c(C(=O)NC[C@@H]2COC[C@@H](OC)[C@H]2O)n1	643585062	HJEVZGQMWUCIRG-UISBYWKRSA-N	317.773	0.309	0	40	DCAB	
CC(C)NC(=O)C(=O)NCCN1CCO[C@@H](c2ccccc2)C1	17113413	ZWIPXDJWAGUCOR-OAHLLOKOSA-N	319.405	0.701	0	40	DCAB	
O=c1c(=O)n(C2CC2)ccn1Cc1cc(=O)n2ccccc2n1	1888873359	NJESPUUSJCMREN-UHFFFAOYSA-N	310.313	0.401	0	40	DCAB	
c1cc2nnnn2nc1NC[C@@]1(N2CCOCC2)CCSC1	29626023	COJBCISDGWFFAT-ZDUSSCGKSA-N	321.410	0.139	0	40	DCAB	
O=C(c1csnn1)N1C[C@H]2CCN(CC3CC3)C(=O)[C@@H]2C1	1565540598	RMCZMTCXVFALBA-GHMZBOCLSA-N	306.391	0.869	0	40	DCAB	
CCCCCNC(=O)C(=O)NCc1n[nH]c(=O)c2ccccc12	9623369	XXOYDKXUELSMTR-UHFFFAOYSA-N	316.361	0.846	0	40	DCAB	
CCN1CC2(CCN(C(=O)Cc3nc(C)no3)CC2)CC1=O	2055796198	ONNISTWTPAWZBU-UHFFFAOYSA-N	306.366	0.782	0	40	DCAB	
COCC(=O)N1CCN(C(=O)CCc2ccc(OC)cc2)CC1	40542304	ADBZYNXXPJPSBF-UHFFFAOYSA-N	320.389	0.945	0	40	DCAB	
O=c1[nH]c(=O)n([C@H]2CCCCO2)cc1I	1644010	CHFRLFJZAMVREV-SSDOTTSWSA-N	322.102	0.840	0	40	DCAB	
C[C@@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCO)CC(=O)N21	490560	XAMJMOMNYYXGTP-YGRLFVJLSA-N	313.357	0.817	0	40	DCAB	biogenic
CC(=O)c1ccccc1NCC(=O)N(C)[C@H]1CCS(=O)(=O)C1	29980394	LWKPOHJDUCPYED-LBPRGKRZSA-N	324.402	0.947	0	40	DCAB	
COc1ccccc1C(=O)NN1C(=O)[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C1=O	101700352	DUDMCOLAOVMIEZ-ZDEQEGDKSA-N	314.297	0.278	0	40	DCAB	
O=C(Cn1[nH]c(=O)ccc1=O)N1CCC[C@@H]1c1ccncc1	69348600	QXTPPKMERUWSSL-GFCCVEGCSA-N	300.318	0.295	0	40	DCAB	
c1cnc(N2CC[C@]3(COCCN([C@H]4CCOC4)C3)C2)nc1	107781567	OEHCKIAIXUUOGR-GOEBONIOSA-N	304.394	0.794	0	40	DCAB	
CN(C)C1(CNC(=O)N[C@H]2CCS(=O)(=O)C2)CCCC1	47594082	STPYURPSUTYWLK-NSHDSACASA-N	303.428	0.347	0	40	DCAB	
Cc1nnc(COC(=O)Cn2cnc3ccccc3c2=O)o1	25311959	KCTHUJCKKHPXHF-UHFFFAOYSA-N	300.274	0.831	0	40	DCAB	
O=C(NCc1cccnc1)C(=O)Nc1cccc(-n2cnnc2)c1	61719902	XAXXRSMDIDBHON-UHFFFAOYSA-N	322.328	0.917	0	40	DCAB	
Cc1nn(C)c(N2CCOCC2)c1CNC[C@@H](C1CC1)N(C)C	69581313	KQDSGUMWSZFBLG-INIZCTEOSA-N	321.469	0.995	0	40	DCAB	
Cc1cc(C)n(C[C@H](C)CNC(=O)[C@@H](C)S(C)(=O)=O)n1	44953236	YOYXBACWDCIHFV-BXKDBHETSA-N	301.412	0.685	0	40	DCAB	
Cn1c(=O)oc2cc(S(=O)(=O)NC[C@H]3CCCO3)ccc21	2206972	GNEOWRKGOBESGC-SECBINFHSA-N	312.347	0.589	0	40	DCAB	
C[C@@H](NC(=O)c1ccccc1Cl)C(=O)NCC(=O)NC1CC1	66067237	HZXCEUJQHKSVMN-SECBINFHSA-N	323.780	0.853	0	40	DCAB	
C[C@H](C(=O)NC[C@H]1CCCO1)N1C(=O)NC2(CCCC2)C1=O	66313301	MQUVZRZZLWGBGO-GHMZBOCLSA-N	309.366	0.535	0	40	DCAB	
CCCCN(CCN1CCCC1=O)[C@@H]1CCS(=O)(=O)C1	66559267	VMRNCLKWZNEULG-CYBMUJFWSA-N	302.440	0.898	0	40	DCAB	
C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(N)=O	7726546	RCSICBOFAUVIMR-ZETCQYMHSA-N	320.754	0.035	0	40	DCAB	
C[C@H](C(=O)NC(N)=O)N1CCN(C(=O)CC2CCCC2)CC1	71186134	INONEBOXALOILA-LLVKDONJSA-N	310.398	0.294	0	40	DCAB	
C[C@H]1CN(C2CCN(C(=O)c3ccc(O)nn3)CC2)CCO1	71821635	KOYIBBZIBQZFBJ-NSHDSACASA-N	306.366	0.508	0	40	DCAB	
CC(=O)N(Cc1noc(C)n1)[C@H]1CCN(Cc2ccon2)C1	89718331	FHQNLHPZKSGSHO-ZDUSSCGKSA-N	305.338	0.989	0	40	DCAB	
CS(=O)(=O)C[C@@H](NCC(=O)N1CCCC1)c1ccccc1	97033673	FHGGVCBOXLUXGR-CQSZACIVSA-N	310.419	0.984	0	40	DCAB	
Cc1noc(CCCC(=O)N2C[C@@H](N3CCOCC3)[C@H](C)C2)n1	76052228	UYBHZGUCXBRHMJ-TZMCWYRMSA-N	322.409	0.880	0	40	DCAB	
COc1c(C(=O)N2C[C@H](C)[C@H](N3CCOCC3)C2)c(C)nn1C	78895934	TVQUWRQKKDQEEP-WCQYABFASA-N	322.409	0.530	0	40	DCAB	
Cc1cc(F)ccc1S(=O)(=O)N1CCOC[C@@H]1C(=O)O	88377034	WESPBZIGNDAJBK-SNVBAGLBSA-N	303.311	0.608	0	40	DCAB	
Cn1cc(C[C@@H]2CCN(CC(=O)NC[C@@H]3CCCO3)C2)cn1	78988322	AMIZPUJHOSIBPB-ZFWWWQNUSA-N	306.410	0.580	0	40	DCAB	
CCC(=O)NCC(=O)N1CC(n2cc(-c3ccccc3)nn2)C1	95997976	CWLDOSGAAKFNIS-UHFFFAOYSA-N	313.361	0.855	0	40	DCAB	
CO[C@@H]1CC[C@@H]2OCCN(S(=O)(=O)c3cnn(C)c3)[C@H]2C1	95974274	VPYKDQVNVUDRTC-WXHSDQCUSA-N	315.395	0.377	0	40	DCAB	
CCc1nnc([C@@H](C)N2CCN(CCC(=O)NC3CC3)CC2)o1	89296198	AKHIRBSIAOHGQN-GFCCVEGCSA-N	321.425	0.979	0	40	DCAB	
CCS(=O)(=O)NCCCNC(=O)c1cc2ccccn2c1	73207850	PWINKAUXGSEMIF-UHFFFAOYSA-N	309.391	0.999	0	40	DCAB	
COC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccc(C(=O)O)cc1	45896124	MAKSGEODMJKKIJ-LLVKDONJSA-N	315.289	0.833	0	40	DCAB	
CCc1cccc(CC)c1NS(=O)(=O)c1c[nH]c(=O)[nH]c1=O	223283528	BFHXMBJPTGZHQW-UHFFFAOYSA-N	323.374	0.989	0	40	DCAB	
CCS(=O)(=O)NCCN(C)Cc1nc2ccccc2n1C	96459533	FAECTIWKXSEBPW-UHFFFAOYSA-N	310.423	0.944	0	40	DCAB	
CC(=O)N1CCC2(CC1)NC(=O)[C@H]1CN(c3ncccn3)C[C@H]12	96262187	YPBYQTMEEGJPKW-QWHCGFSZSA-N	315.377	0.040	0	40	DCAB	
CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3cnoc3C)C[C@@H]2N1C(C)C	96182657	BUWLKSFYKOFGJT-BNOWGMLFSA-N	320.393	0.652	0	40	DCAB	
CCc1cnc(N2Cc3c(C(=O)N(C)C)nn(C)c3C2)nc1	96187537	QCPSYYQTIOUFRM-UHFFFAOYSA-N	300.366	0.995	0	40	DCAB	
COCc1cc(N[C@H]2CCc3nnc(C)n3C2)n2ncnc2n1	97199273	TUUVHRWHPCFQIM-JTQLQIEISA-N	314.353	0.598	0	40	DCAB	
CS(=O)(=O)c1ccc(CNC[C@H]2Cn3ccnc3CO2)cc1	96296265	HGTYTRMZWHTELV-ZDUSSCGKSA-N	321.402	0.975	0	40	DCAB	biogenic,in-vitro
CCN1C(=O)[C@]2(CC[C@@H]3CN(S(=O)(=O)CC)C[C@@H]32)N=C1C	96261451	URMZISAFZVWWDD-MBNYWOFBSA-N	313.423	0.697	0	40	DCAB	
COCCN1CCC2(CCN(S(=O)(=O)C3CC3)CC2)C1=O	96046806	FBZQAEJRFPGBKD-UHFFFAOYSA-N	316.423	0.440	0	40	DCAB	
COCCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)C1CCOCC1	96056510	RFIOABDROCPXJL-ZIAGYGMSSA-N	310.394	0.651	0	40	DCAB	
CNC(=O)NC(=O)CCN1CC[C@@H](NC(=O)OC(C)(C)C)C1	96404638	INLYJLWAOKHDLL-SNVBAGLBSA-N	314.386	0.431	0	40	DCAB	
CC(C)CN1CCO[C@@H](CN[C@@H]2CCCS(=O)(=O)C2)C1	96491548	IQMCKIMIHKLMBS-KGLIPLIRSA-N	304.456	0.510	0	40	DCAB	
O=S(=O)(NC[C@H]1CNCc2ccnn2C1)c1ccccc1	247298497	DHGHDQPTHYODIO-GFCCVEGCSA-N	306.391	0.581	0	40	DCAB	
CN(C)C(=O)CO[C@@H]1CN(C2CCOCC2)Cc2cccn2C1	247988987	LBSSVDWBBBRUTF-INIZCTEOSA-N	321.421	0.956	0	40	DCAB	
CCCS(=O)(=O)N(C)C[C@@]1(O)CCN(c2cnccn2)C1	257252959	JWXGKUGYFMOKRM-ZDUSSCGKSA-N	314.411	0.089	0	40	DCAB	
O=C(CCOc1ccccc1)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257225983	FIRISTOVLIJRPX-HZPDHXFCSA-N	320.389	0.359	0	40	DCAB	
O=C(c1ccon1)N1CCO[C@@H](CCc2cc(O)ncn2)C1	257249426	JIHDPTOLECTISS-NSHDSACASA-N	304.306	0.644	0	40	DCAB	
O=C(O)c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1	11755823	XWOSWGHVFUMWOU-SNVBAGLBSA-N	304.345	0.346	0	40	DCAB	
O=C1COc2ccc(NC(=O)[C@@H]3CCS(=O)(=O)C3)cc2N1	12886142	BQGIVPSXHDDIDO-MRVPVSSYSA-N	310.331	0.391	0	40	DCAB	
NC(=O)[C@H]1CC[C@H](CNC(=O)NCc2nc(C3CC3)cs2)O1	152588132	ADIDRAAIUDCXLB-MWLCHTKSSA-N	324.406	0.853	0	40	DCAB	
CCCCn1nnnc1CN1C(=O)N[C@]2(CCSC2)C1=O	26492997	OZBLSHRFRGYYMS-LBPRGKRZSA-N	310.383	0.401	0	40	DCAB	
Cc1nc(CN(C)CC(=O)N[C@H]2CCS(=O)(=O)C2)cs1	65300883	CGBFKCXHYBJEQJ-JTQLQIEISA-N	317.436	0.187	0	40	DCAB	
O=C1CC(C(=O)N2C[C@@H]3OCCN(CC4CC4)[C@H]3C2)=CC=N1	2056224213	GVBNTNJAJVJOEP-KBPBESRZSA-N	303.362	0.236	0	40	DCAB	
COCCNC(=O)[C@@]12C[C@@H]1CCN2C(=O)CC1CCOCC1	2056224899	DVGCXIVGDPVETQ-XJKSGUPXSA-N	310.394	0.557	0	40	DCAB	
CO[C@H]1CCN(C(=O)CN(C)C(C)C)[C@H]1Cc1cnn(C)c1	1565552548	ZJYBOPWGSOPXKF-GJZGRUSLSA-N	308.426	0.919	0	40	DCAB	
CN(C)C(=O)NC1CC2(CCN(C(=O)CC3(O)CCC3)C2)C1	1565543940	FIDCLNXWHLYZKC-UHFFFAOYSA-N	309.410	0.944	0	40	DCAB	
COCC(=O)N[C@@H]1CCc2onc(C(=O)NCC3CC3)c2C1	2055734503	DDZFPPXDVSEIDX-SNVBAGLBSA-N	307.350	0.434	0	40	DCAB	
CN(C)C[C@@H](Cc1ccccc1)NC(=O)[C@H]1CC(=O)N(C)C1	69492638	PGXGBZCABLBILR-LSDHHAIUSA-N	303.406	0.754	0	40	DCAB	
S=C1NCN(Cc2ccccc2)CN1CCN1CCOCC1	20384711	DJAGNQHKBTXJNZ-UHFFFAOYSA-N	320.462	0.926	0	40	DCAB	
N[C@@H](CS[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O)C(=O)O	6883259	YCCBGHMBQCJRCB-VHSXEESVSA-N	312.322	0.603	0	40	DCAB	
COCCN1CCO[C@H]2CCN(C(=O)c3ccncc3F)C[C@@H]21	108534004	RAXBFMPWKTYMBH-GJZGRUSLSA-N	323.368	0.782	0	40	DCAB	
Cc1nc2ncnn2c(C)c1CCC(=O)N1CCCN(C)CC1	8705039	NGUIOGFZQKNDSU-UHFFFAOYSA-N	316.409	0.838	0	40	DCAB	
O=C1CCN(CC(=O)N2CCN(c3ccccc3)CC2)CCN1	54258310	CXLWYKLASOBRSX-UHFFFAOYSA-N	316.405	0.157	0	40	DCAB	
CS(=O)(=O)NC1CC2(CCN(C(=O)c3cncnc3)CC2)C1	108534674	BPBIMWDYYFYCFP-UHFFFAOYSA-N	324.406	0.411	0	40	DCAB	
O=S(=O)(NNS(=O)(=O)c1ccccc1)c1ccccc1	1670019	VWSUQBGPNFFSLB-UHFFFAOYSA-N	312.372	0.858	0	40	DCAB	
CC(C)CN1CCO[C@H](CNC(=O)N(C)Cc2cnn(C)c2)C1	43822455	TUNPWVFGNOKLCP-OAHLLOKOSA-N	323.441	0.918	0	40	DCAB	
O=C(O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2	3291095	DXLMTYLWTFEJHA-JTQLQIEISA-N	313.331	0.696	0	40	DCAB	in-vitro
CC(C)CN1CCO[C@H](CNS(=O)(=O)N2CCCCC2)C1	26958770	OWKPQQPMRUANPO-CQSZACIVSA-N	319.471	0.664	0	40	DCAB	
COc1cccc(C(=O)N2CCN(CC(=O)NC3CC3)CC2)c1	12998054	AHKQPTKAFSAUJN-UHFFFAOYSA-N	317.389	0.732	0	40	DCAB	
O=C1[C@@H]2C[C@H](O)CCN2C(=O)CN1Cc1ccc(Cl)nc1	65387180	QKMSBPLGMHIOCV-MNOVXSKESA-N	309.753	0.429	0	40	DCAB	
Cn1c(C[S@](=O)CCCc2ccccc2)cc(=O)n(C)c1=O	66298150	XTXWIZXDDPEHMJ-QFIPXVFZSA-N	320.414	0.966	0	40	DCAB	
Cc1cc(C)n(C[C@@H]2CN(CCN3CCCC3=O)CCO2)n1	69393490	FRJSFKYIGVIKST-HNNXBMFYSA-N	306.410	0.823	0	40	DCAB	
Cc1cccc(OC[C@H](O)CN(C)[C@@H]2CCS(=O)(=O)C2)c1	8326795	ACTKNOLLKBLYSD-ZIAGYGMSSA-N	313.419	0.854	0	40	DCAB	
CCNC(=O)CNC(=O)CSc1nnc(NC(C)C)s1	9337121	LQOVJWTXGMFJCT-UHFFFAOYSA-N	317.440	0.703	0	40	DCAB	
CCC[C@]1(C(=O)OC)N[C@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@@H]21	20150392	VKWUBLVZBOKIQT-LGSVPQMISA-N	320.345	0.867	0	40	DCAB	
CC[C@H]1CN(CN2C(=O)NC3(CCSCC3)C2=O)CCO1	71795901	CJQQWNDCEOLNRC-NSHDSACASA-N	313.423	0.872	0	40	DCAB	
Cc1cc(C)cc(OCC(=O)N2CCCN(CC(N)=O)CC2)c1	71829379	JYPKBXMNCZEPHT-UHFFFAOYSA-N	319.405	0.702	0	40	DCAB	
CCc1nnc2n1CCN(CC(=O)N(C)Cc1cnn(C)c1)C2	71871955	XSLTXBHLNGTECJ-UHFFFAOYSA-N	317.397	0.048	0	40	DCAB	
C[C@H](C(=O)Nc1c[nH]cc(Br)c1=O)n1cncn1	89990573	OVWRVBONQMBZRK-ZCFIWIBFSA-N	312.127	0.929	0	40	DCAB	
Cc1cc(C)n2cc(CN3CCN(C[C@H](C)O)CC3)nc2n1	72267384	OGWWRERKTWKSMO-AWEZNQCLSA-N	303.410	0.845	0	40	DCAB	
C[C@@H](Nc1ncnc2c1cnn2CCO)C(=O)N1CCCCC1	97200346	PVBXQKDZXDJVOU-LLVKDONJSA-N	318.381	0.632	0	40	DCAB	
Cc1ccc(Cn2cccc(NC(=O)Cn3cnnn3)c2=O)cc1	95436445	JWUXKMUGNJQQNQ-UHFFFAOYSA-N	324.344	0.830	0	40	DCAB	
COc1cc2c(cc1OC)CN(C(=O)[C@H]1CNC(=O)N1)CC2	89429428	WZJXYLISKFAVPN-LLVKDONJSA-N	305.334	0.270	0	40	DCAB	
CCS(=O)(=O)N1CC2(C1)OCC[C@@H]2COc1cccnc1	306133094	MBOFCQDQMLRGTM-GFCCVEGCSA-N	312.391	0.901	0	40	DCAB	
CC(=O)Nc1nnc(S(=O)(=O)NCc2cccnc2)s1	36182631	NVNJZIICSUDWPC-UHFFFAOYSA-N	313.364	0.370	0	40	DCAB	
COC(=O)c1ccc(C)c(S(=O)(=O)NCCNC(C)=O)c1	32770643	AAOYIICDXSLLGB-UHFFFAOYSA-N	314.363	0.196	0	40	DCAB	
Cc1cc(NCCO)nc([C@@H]2CCCCN2S(C)(=O)=O)n1	72366271	GGBDVFMKWPPDQH-NSHDSACASA-N	314.411	0.676	0	40	DCAB	
Nc1cnn(C2CCOCC2)c(=O)c1I	217591076	GCBJAPFUCPBZTG-UHFFFAOYSA-N	321.118	0.782	0	40	DCAB	
CC[C@H]1[C@@H](CO)CCN1C(=O)c1cc(O)nc2ncn(C)c12	565212626	JOGVQRIRMFFCEJ-KOLCDFICSA-N	304.350	0.907	0	40	DCAB	
COc1ccc(S(=O)(=O)NC[C@H](O)C(=O)O)c(Cl)c1	571560192	GQXCXMJWEUQYEI-QMMMGPOBSA-N	309.727	0.072	0	40	DCAB	
Cc1ccc(S(=O)(=O)CCCNc2c[nH]c(=O)[nH]c2=O)cc1	41104978	LGZPFVOICHDFCB-UHFFFAOYSA-N	323.374	0.648	0	40	DCAB	
CCN1CCNC(=O)C12CCN(C(=O)c1cscn1)CC2	96230153	NAPGYZWUUGTLCI-UHFFFAOYSA-N	308.407	0.570	0	40	DCAB	
Cn1cc(N2C[C@]3(CCN(S(=O)(=O)C4CC4)C3)CC2=O)cn1	96239316	OCFMCONIGIQMAP-CQSZACIVSA-N	324.406	0.341	0	40	DCAB	
CCn1nnc2c1[C@@H](COC)CN(C(=O)c1cnc(C)cn1)C2	96045510	RORHSOHGNOPXLN-LLVKDONJSA-N	316.365	0.782	0	40	DCAB	
O=C(c1cnccn1)N1CC[C@H]2[C@H]1CCN2c1nncs1	96055869	AZTXUHNQIACMAO-MNOVXSKESA-N	302.363	0.822	0	40	DCAB	
CN(C)CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1cccn1C	96041487	ZCHWAHPNWVNBDB-NUEKZKHPSA-N	321.421	0.975	0	40	DCAB	
COCCNC(=O)[C@@]12CCO[C@@H]1CCN(c1ncccn1)C2	97953331	RUCZTGFFCISWSA-IUODEOHRSA-N	306.366	0.225	0	40	DCAB	
Cn1ccnc1C(=O)N[C@@H]1CN([C@H]2CCOC2)[C@@H]2CCCO[C@H]12	96185936	UHFGZSZOUFWVAU-REWJHTLYSA-N	320.393	0.171	0	40	DCAB	
CCOC[C@]12CCCO[C@@H]1CCN(S(=O)(=O)N(C)C)C2	96039447	PAUBPSZNHZTOGW-CHWSQXEVSA-N	306.428	0.700	0	40	DCAB	
O=C(Cc1cccs1)N1CC[C@](O)(CN2CCOCC2)C1	257203343	APOXBHSWFMCVBO-HNNXBMFYSA-N	310.419	0.586	0	40	DCAB	
CNC(=O)CC[C@@]1(OC)CCCN(C(=O)c2ccnnc2)C1	585276833	RJDZOYPQDZWNBK-HNNXBMFYSA-N	306.366	0.624	0	40	DCAB	
COCC(=O)N1C[C@@H](O)[C@@]2(C[C@H](c3cccc(OC)c3)CO2)C1	585288033	NQSWQRMYPZDFBN-YSVLISHTSA-N	321.373	0.787	0	40	DCAB	
CC(C)CN1CCO[C@@H]2CN(C(=O)Cc3ccn(C)n3)C[C@@H]2C1	585108040	XMNNWWDTXPRBKW-GOEBONIOSA-N	320.437	0.778	0	40	DCAB	
CN(C)c1nc([C@@H]2CCN(C(=O)C[C@@H]3CCCO3)C2)cc(=O)[nH]1	19585123	DQMIRAYTEJKRPP-NEPJUHHUSA-N	320.393	0.721	0	40	DCAB	
COc1ccnc(N2CCN(c3ccc4nccn4n3)CC2)n1	1888888527	XUUOKTAOYFCHHD-UHFFFAOYSA-N	311.349	0.855	0	40	DCAB	
CCN=c1ccnc(N2CCN(CC(=O)N3CCCC3)CC2)[nH]1	1889109006	MYHXHCZQVSJKGH-UHFFFAOYSA-N	318.425	0.075	0	40	DCAB	
c1cnn(-c2ccc(N3CCN(c4cnccn4)CC3)nn2)c1	1889139247	QRSKRGOWUZRIIM-UHFFFAOYSA-N	308.349	0.779	0	40	DCAB	
Cc1cc(N2C[C@@H]3CN(S(=O)(=O)C4CC4)C[C@H]3C2)ncn1	1776009920	ZCOOJTUFCUIHMS-VXGBXAGGSA-N	308.407	0.645	0	40	DCAB	
CNC(=O)[C@@]1(n2cccn2)CCCN(C(=O)c2ccoc2)C1	2055771524	FHCIFWVMMMFWMA-OAHLLOKOSA-N	302.334	0.854	0	40	DCAB	
CSc1ccc([C@@H](O)CNC(=O)CN2C(=O)CCC2=O)cc1	96103055	GUYACTSBQCKQSU-LBPRGKRZSA-N	322.386	0.707	0	40	DCAB	
CC(=O)N1CCc2cc(S(=O)(=O)N3CC[C@H](N)C3)ccc21	50242142	QERQFWJUDCQWLI-LBPRGKRZSA-N	309.391	0.317	0	40	DCAB	
CN1N=C(C(=O)N2CCN(Cc3ccccn3)CC2)CCC1=O	40474124	TYOCIVDVNLMQHL-UHFFFAOYSA-N	315.377	0.334	0	40	DCAB	
O=C(CCn1c(=O)oc2ccccc21)N[C@@H]1CCCCNC1=O	40522015	CSCMGUMDGXHWID-LLVKDONJSA-N	317.345	0.770	0	40	DCAB	
COC(=O)C1=C[C@H](O)[C@]23C[C@H]1[C@@](C)(CO)[C@H]2CC[C@@H]3C(=O)OC	4829898	RPRKMIRJBCDBPO-POKDXMDSSA-N	324.373	0.664	0	40	DCAB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C(c1ccccc1)c1ccccc1	4962317	WFEHCZZKICVZRS-NRSFXHEJSA-N	318.369	0.254	0	40	DCAB	
CN(C)c1ccc(C(=O)N(C2CC2)[C@H]2CC(=O)NC2=O)cn1	102770001	SAYDTDQPEDLXIO-NSHDSACASA-N	302.334	0.167	0	40	DCAB	
CNC(=O)[C@H](C)N1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O	32936343	JHUCNIORUKMPSQ-VXJOIVPMSA-N	319.317	0.317	0	40	DCAB	
C[C@H](OCc1ccccc1)C(=O)NCC1(C(N)=O)CCOCC1	52744808	IJKNDRSVVPEWQL-ZDUSSCGKSA-N	320.389	0.990	0	40	DCAB	
O=C(NCCCOCc1ccco1)[C@H]1CCS(=O)(=O)C1	42659137	ZZQKWRUIRWPGLB-NSHDSACASA-N	301.364	0.737	0	40	DCAB	
O=C(COc1nsnc1N1CCOCC1)NC1CCCC1	1425631	HZMIJHVZGXOKKX-UHFFFAOYSA-N	312.395	0.812	0	40	DCAB	
CCOC(=O)c1ccc(NC2CCN(CC(=O)NC)CC2)nc1	25579236	SYULOBBYIOYGRC-UHFFFAOYSA-N	320.393	0.881	0	40	DCAB	
NC(=O)[C@H]1CN(c2ncnc3sc4c(c23)CCCC4)CCN1	57396056	SZXFQHKQCKWWOZ-SNVBAGLBSA-N	317.418	0.834	0	40	DCAB	
COCCNC(=O)[C@H](C)S(=O)(=O)c1ccc(OC)cc1	44947807	PIEFKDMQVJIUMC-JTQLQIEISA-N	301.364	0.620	0	40	DCAB	
NC(=O)CN1CCN(Cc2nc(Cc3ccccc3)no2)CC1	27720721	JCIUIECYXMVRDD-UHFFFAOYSA-N	315.377	0.263	0	40	DCAB	
O=C(Cn1ncc(Cl)c(Cl)c1=O)NC[C@@H]1CCCO1	3344027	MDWFPVJSBLOJOK-ZETCQYMHSA-N	306.149	0.845	0	40	DCAB	
CN(C)C(=O)CNc1cccc2c1CCN(S(C)(=O)=O)C2	58329687	UZZWXPYTLKIPQX-UHFFFAOYSA-N	311.407	0.504	0	40	DCAB	
Cc1noc([C@@H](C)N2CCN(Cc3nnnn3C3CC3)CC2)n1	69392175	GCGAKUYYCPBJDG-SNVBAGLBSA-N	318.385	0.578	0	40	DCAB	
O=C(O)CNC(=O)CCCCCCCC(=O)NCC(=O)O	4023164	BTNOMERAILJNMK-UHFFFAOYSA-N	302.327	0.119	0	40	DCAB	biogenic
O=C(Cn1nc2ccccn2c1=O)N1CCO[C@H]2CCCC[C@@H]21	71805057	YJUBXNVKFSIZFM-STQMWFEESA-N	316.361	0.666	0	40	DCAB	
Cc1nc(CN(C)[C@@H]2CCN(CCc3cnn(C)c3)C2)no1	76047360	ICYNGSKLLXMIPE-CQSZACIVSA-N	304.398	0.860	0	40	DCAB	
NC(=O)CN1C(=O)CO[C@H]2CN(CCCc3ccccc3)C[C@H]21	67897687	YYRJAMUDEJSJTK-CABCVRRESA-N	317.389	0.016	0	40	DCAB	biogenic,in-vitro
CNC(=O)Cc1cccc(NC(=O)c2nccnc2C(=O)O)c1	71287862	KUSRYIHTOCSCRB-UHFFFAOYSA-N	314.301	0.716	0	40	DCAB	
O=C(C[C@@H]1Cn2ncnc2NC1=O)Nc1ccc2c(c1)OCO2	40386619	UQJJUCMNXZSEHC-MRVPVSSYSA-N	315.289	0.604	0	40	DCAB	
O=C(O)c1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)O)c1	195930410	GHYJXCXAMYPBLP-QCNOEVLYSA-N	303.270	0.978	0	40	DCAB	
O=C(c1ccncc1)N1CCCn2cnc(COCCO)c2C1	96085063	YNGCSMJGKWDNHX-UHFFFAOYSA-N	316.361	0.833	0	40	DCAB	
O=C1[C@H]2CN(S(=O)(=O)C3CC3)C[C@H]2CCN1c1cncnc1	96082080	AUNMDSKFFUPVNU-MFKMUULPSA-N	322.390	0.254	0	40	DCAB	
COc1ccc2nc3n(c2c1)[C@@H](CNS(C)(=O)=O)COC3	96112589	CASVTMFDDTVTEQ-VIFPVBQESA-N	311.363	0.665	0	40	DCAB	biogenic,in-vitro
COCC(=O)N1CC[C@]2(CCCN(Cc3cnn(C)c3)C2)C1	96071646	UGXKQMRHCLYDBF-INIZCTEOSA-N	306.410	0.881	0	40	DCAB	
CS(=O)(=O)N1CCC[C@]12CCN(C(=O)c1cscn1)C2	96203059	JJULETUAZAOAKF-GFCCVEGCSA-N	315.420	0.783	0	40	DCAB	
COc1cccc(CC(=O)N2CC[C@H]3C(=O)NCCO[C@H]3C2)c1	96209044	IWMMXMOTJALROS-CABCVRRESA-N	318.373	0.601	0	40	DCAB	
Cn1cc(CN2C[C@@H]3CCCO[C@@H]3[C@H](NC(=O)C3CC3)C2)cn1	97953466	HRJCTYCLYJZNLF-XHSDSOJGSA-N	318.421	0.926	0	40	DCAB	
Cc1cc(C[C@H]2COCCN(C(=O)c3cnccn3)C2)ncn1	257283942	PAOJLRYJTKCQJX-CYBMUJFWSA-N	313.361	0.906	0	40	DCAB	
O=C1Nc2ccccc2C[C@H]1NS(=O)(=O)C[C@@H]1CCOC1	528541688	IOUAGRVYULYICG-ZWNOBZJWSA-N	310.375	0.506	0	40	DCAB	
Cc1cc(-c2cc[nH]n2)nc([C@@H]2CCN(S(C)(=O)=O)C2)n1	257311702	UKRKEHWQNXNCRO-SNVBAGLBSA-N	307.379	0.924	0	40	DCAB	
C[C@@H]1COCCN1C1=CC(=O)N2CC[C@H](C(F)(F)F)N=C2N1	642728746	KJCMHWUVQPPPCG-RKDXNWHRSA-N	318.299	0.671	0	40	DCAB	
O=C(N[C@@H]1COC[C@@H](O)[C@H]1O)c1ccc(F)cc1C(F)(F)F	585284181	FWCIZLYJHRRCQB-MXWKQRLJSA-N	323.242	0.695	0	40	DCAB	
CNC(=O)[C@H]1COC2(CN(CC3CCC3)C2)CN1CC1CC1	585109508	VCZMAWHYUPZSMK-OAHLLOKOSA-N	307.438	0.698	0	40	DCAB	
C[C@H]1c2nc(C(=O)N(C)C)cn2CCN1C(=O)c1ccnnc1	585096656	YMJHDNBGZDLOEI-JTQLQIEISA-N	314.349	0.592	0	40	DCAB	
Cc1cnn([C@@H]2[C@@H](O)[C@H](NCc3ccccn3)[C@H]3CO[C@@H]2O3)c1	952844720	GZBKNWRNMKTQLE-DGXTUMSLSA-N	316.361	0.402	0	40	DCAB	biogenic,in-vitro
CCCOC(=O)[C@@H](NS(=O)(=O)c1cccs1)[C@@H](C)O	71921347	NSCRCESGDOWOKW-SCZZXKLOSA-N	307.393	0.729	0	40	DCAB	
COc1cccc(C(=O)NN2C(=O)[C@H]3[C@@H]4C=C[C@@H](O4)[C@@H]3C2=O)c1	13144156	IGKRMRJBZRFISX-RNJOBUHISA-N	314.297	0.278	0	40	DCAB	
Cc1nc(CN2C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]3C2)no1	1888849909	KCDZOFSJKFEMBM-CHWSQXEVSA-N	312.329	0.999	0	40	DCAB	
Cc1cc(C(=O)N2C[C@H](C)O[C@H](C)C2)c2c(=O)[nH]n(C)c2n1	32633686	KTIYYHXSOYENOY-AOOOYVTPSA-N	304.350	0.819	0	40	DCAB	
O=C(Cn1cnc2ccccc2c1=O)N1CCn2nccc2C1	238836150	GTEMTXTXSAUCLE-UHFFFAOYSA-N	309.329	0.635	0	40	DCAB	
COc1ccc2nnc(CNC(=O)Cc3c(C)noc3C)n2n1	240122401	VYMJQLHBZXJCSL-UHFFFAOYSA-N	316.321	0.597	0	40	DCAB	
CCN1CCn2nnc(CNC(=O)c3csc(C)n3)c2C1=O	1565556389	GGUMWRRRYBPJJC-UHFFFAOYSA-N	320.378	0.449	0	40	DCAB	
CN(C)CCN1C[C@@H]2CN(C(=O)C3CC(F)(F)C3)C[C@@H]2C1=O	1565545184	WZSSYEPOIJBCJY-NEPJUHHUSA-N	315.364	0.510	0	40	DCAB	
CCN1CCN(CC(=O)Nc2ccc3c(c2)OCO3)C(=O)C1=O	4326337	CSQPLTJCNGWBKP-UHFFFAOYSA-N	319.317	0.045	0	40	DCAB	
CC(=O)N1CC[C@H]2C[C@H](C(=O)NCC3CCOCC3)O[C@@H]2C1	2055729904	ATVSPAXMEUAQCG-RRFJBIMHSA-N	310.394	0.555	0	40	DCAB	
COCC(=O)N1CCC(C(=O)NCC2CC2)(n2cccn2)CC1	2055781631	ZQFPZXYVHSJOEP-UHFFFAOYSA-N	320.393	0.373	0	40	DCAB	
COc1ccnc(N2CCO[C@@H](C(=O)N3CCSCC3)C2)n1	2086854453	DDXDKGBCVZMDCA-LLVKDONJSA-N	324.406	0.266	0	40	DCAB	
O=C(c1cccnc1N1CCCCC1)N1CCN(CCO)CC1	20032146	WPXQZHJOGPRONY-UHFFFAOYSA-N	318.421	0.822	0	40	DCAB	
CC(C)N1CCN(C(=O)c2cnc3sccn3c2=O)CC1	45429320	OTNDJNPHDOWBKI-UHFFFAOYSA-N	306.391	0.922	0	40	DCAB	
C[C@@]1(c2ccccn2)NC(=O)N(CC(=O)N2CCCCC2)C1=O	69433422	LSZZIUBQWGZOHS-INIZCTEOSA-N	316.361	0.861	0	40	DCAB	
CC(C)[C@H](C)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O	4846595	HXGDVSSHVLETHN-JTQLQIEISA-N	310.375	0.992	0	40	DCAB	
C[C@@H](Sc1nnc(-c2ccncc2)n1C)C(=O)NC(N)=O	2628542	FIXOBMFZMYOWTK-SSDOTTSWSA-N	306.351	0.553	0	40	DCAB	
COCCNC(=O)NC(=O)CN(C)CCCOc1ccccc1	29852967	GLSSZESMXXXCJF-UHFFFAOYSA-N	323.393	0.860	0	40	DCAB	
Cn1ccc(CN2CCC[C@@H](CNS(C)(=O)=O)C2)cc1=O	52695809	WEICDEJAXONQHN-ZDUSSCGKSA-N	313.423	0.147	0	40	DCAB	
O=C(COCC(F)(F)F)N1CCN(c2cnccn2)CC1	60613947	NGXUBMRNDJSKLC-UHFFFAOYSA-N	304.272	0.704	0	40	DCAB	
O=C1CN(C(=O)[C@@H]2CCCCN2C(=O)c2ccccc2)CCN1	104203100	FNVWBXNNQSZSAL-AWEZNQCLSA-N	315.373	0.640	0	40	DCAB	
CN1CCN(c2ncc3c(n2)CN(c2cnn(C)c2)C3=O)CC1	57279588	WXSCTSIXIRHHDU-UHFFFAOYSA-N	313.365	0.122	0	40	DCAB	
O=C(CNc1c(NCc2ccccn2)c(=O)c1=O)N1CCCC1	101691518	YIJCBBAJKYUPOY-UHFFFAOYSA-N	314.345	0.324	0	40	DCAB	
COc1ccc(C(=O)NN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3O2)cc1	104567403	NVTXREHUIIOIME-FDYHWXHSSA-N	314.297	0.278	0	40	DCAB	
Cn1ccnc1[C@@H](NC(=O)Cn1cnnn1)c1cccc(F)c1	57852089	YREWQIGFXPJYKZ-ZDUSSCGKSA-N	315.312	0.452	0	40	DCAB	
O=C(O)[C@H]1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1	62119912	BVGYRPGVMVOUPW-VIFPVBQESA-N	313.331	0.553	0	40	DCAB	
O=C(NCCN1CCCC1)Nc1ccc(-n2cncn2)nc1	58023871	AWHFRRAEERVNGC-UHFFFAOYSA-N	301.354	0.880	0	40	DCAB	
COCCN(Cc1ccccc1)S(=O)(=O)N1CCOCC1	44896135	PBLRPAFKNJIDTQ-UHFFFAOYSA-N	314.407	0.712	0	40	DCAB	
CNC(=O)CN(C)S(=O)(=O)c1cc(OC)c(OC)cc1C	27955692	ONRNINKMGOCGIR-UHFFFAOYSA-N	316.379	0.379	0	40	DCAB	
C[C@H](Cn1cccn1)NC(=O)NCCN1CCCCCC1=O	48251977	UURVKDOWGYIBFK-CYBMUJFWSA-N	307.398	0.973	0	40	DCAB	
C[C@H]1CN(CCNc2cncc(-n3cncn3)n2)C[C@H](C)O1	48354016	NHRLRWSQERGXAJ-RYUDHWBXSA-N	303.370	0.578	0	40	DCAB	
Cn1c(CNC[C@H]2Cc3ccccc3O2)cc(=O)n(C)c1=O	69153730	QWWOHPBGFQZMBZ-CYBMUJFWSA-N	301.346	0.177	0	40	DCAB	
Cc1nc(CN2CCN(C(=O)[C@@H]3CCC(=O)N3)CC2)cs1	65588484	MAVTZUZTJFHIGU-LBPRGKRZSA-N	308.407	0.374	0	40	DCAB	
C[C@H]1CN(C(=O)CNC(=O)c2ccc3c(c2)OCO3)C[C@H](C)O1	14139939	XYRCBOSBJFDGBT-QWRGUYRKSA-N	320.345	0.781	0	40	DCAB	
C[C@@H]1CCCC[C@H]1NC(=O)Cn1cnc2c(cnn2C)c1=O	14244561	BBGOBENZBUNWKG-ZYHUDNBSSA-N	303.366	0.825	0	40	DCAB	
CCOCCN1CCN(CC(=O)Nc2cc(C)nn2C)C[C@@H]1C	69842257	JYNXTBJIRVAFKT-AWEZNQCLSA-N	323.441	0.710	0	40	DCAB	
Cc1nc(C)n(C[C@H]2CCCN(CC(=O)N3CCNC3=O)C2)n1	69979418	DXOQPMIZRQQRIT-ZDUSSCGKSA-N	320.397	0.159	0	40	DCAB	
NC(=O)[C@H]1COCCN1Cc1nnc(-c2ccc(F)cc2)o1	92230170	HAARWUAEEKCRGW-LLVKDONJSA-N	306.297	0.562	0	40	DCAB	
CS(=O)(=O)NCCOC(=O)c1cnc(-c2ccccc2)nc1	71886045	PAMDOWSDYVESLN-UHFFFAOYSA-N	321.358	0.850	0	40	DCAB	
Cc1cc([C@H](C)C(=O)N2CC[C@]3(C2)NC(=O)NC3=O)c(C)o1	72290656	XURNYGBPGDFNLU-BJOHPYRUSA-N	305.334	0.810	0	40	DCAB	
NC(=O)c1ccc(S(=O)(=O)N[C@@H]2CC[C@H](C(=O)O)C2)cc1	97064187	OFEDIYFZQWKUMP-VHSXEESVSA-N	312.347	0.317	0	40	DCAB	
Cc1cccn2cc(CC(=O)NCCCS(C)(=O)=O)nc12	95939003	CNWSWYUMGCRIKS-UHFFFAOYSA-N	309.391	0.736	0	40	DCAB	
CN1CCCN(C(=O)NCc2ccc(-n3cncn3)nc2)CC1	89375384	LSQABKJYXXQXRW-UHFFFAOYSA-N	315.381	0.509	0	40	DCAB	
Cc1ccc(-n2nc3c(=O)n(CC(N)=O)nc(C)c3c2C)cc1	36646276	ZQGUYOGFWLHHSU-UHFFFAOYSA-N	311.345	0.993	0	40	DCAB	
CNC(=O)[C@@]1(C)CN(Cc2nc3ccccc3n2C)CCO1	72379538	KUERDGNRUWMJPG-MRXNPFEDSA-N	302.378	0.910	0	40	DCAB	
COC(=O)c1ncn(C[C@@H](O)c2ccc(OC)cc2)c1CO	98211169	XESRYOLQZXAAJZ-CYBMUJFWSA-N	306.318	0.904	0	40	DCAB	
CCS(=O)(=O)N1CC[C@@]2(C[C@H](Nc3cnccn3)CO2)C1	96219434	NRFZSXYAVWJGOB-WCQYABFASA-N	312.395	0.472	0	40	DCAB	
COc1ccc(CCN2CCN(C(C)=O)C[C@H]2C(N)=O)cc1	257214980	COEGQTJTSYTKFO-HNNXBMFYSA-N	305.378	0.256	0	40	DCAB	
Cc1cncc(C2CCN(C(=O)CN3C(=O)CNC3=O)CC2)n1	257339700	ZCVIUVRYWOFRTK-UHFFFAOYSA-N	317.349	0.043	0	40	DCAB	
CN(C)[C@H]1CCN(S(=O)(=O)c2ccc(F)cc2)CC[C@@H]1O	257335405	YJZVSQVXVUJFFK-KBPBESRZSA-N	316.398	0.901	0	40	DCAB	
CCc1cnc(C(=O)N2CCC[C@H](OC)[C@@H]2CCC(N)=O)nc1	585278509	UDURVTLEGBCZOH-STQMWFEESA-N	320.393	0.924	0	40	DCAB	
CC(C)CN1CCC[C@]2(C1)CN(CCS(C)(=O)=O)C2=O	585099658	VBDNHOATOFKLEW-AWEZNQCLSA-N	302.440	0.611	0	40	DCAB	
O=C(NC[C@@H]1COC[C@@H](O)[C@H]1O)C1(c2cccc(F)c2)CC1	585286414	YBNWDYUXRVRZJU-HONMWMINSA-N	309.337	0.342	0	40	DCAB	
CNC(=O)Cn1cnc(NC(=O)CCc2cccc(F)c2)n1	72296987	CIESGXNLBXLNIC-UHFFFAOYSA-N	305.313	0.735	0	40	DCAB	
O=C(N[C@@H]1CCSC1=O)c1ccc(N2CCOCC2)nn1	75172735	PYDATSZAMLFHTO-SNVBAGLBSA-N	308.363	0.075	0	40	DCAB	
COCCn1c2ccccc2n2c(=O)n(CC(=O)N(C)C)nc12	12145089	OLDZFEMMNFTXSL-UHFFFAOYSA-N	317.349	0.185	0	40	DCAB	
CN(C)C(=O)[C@@H]1CO[C@@H]2CCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@@H]2C1	1614930558	WRLDVMBRFXUSCP-PKCACUDHSA-N	322.405	0.221	0	40	DCAB	
Cn1cnc(C(=O)N2CC[C@@H]3OCCN(CC4CC4)[C@H]3C2)n1	1074233366	PBHIYUVVAUXDCI-STQMWFEESA-N	305.382	0.140	0	40	DCAB	
CC1CC(C(=O)N2C[C@H]3ON=C(C(=O)N4CCCC4)[C@H]3C2)C1	1565552733	USNMLVACYKLCGN-IFWUJCSASA-N	305.378	0.868	0	40	DCAB	
Cc1cncc(CN2C[C@@H](C(=O)N(C)C)C[C@H]3OCC[C@H]32)n1	1565541763	UPQQSNYWTLUSHS-NWANDNLSSA-N	304.394	0.853	0	40	DCAB	
Cc1cc(S(=O)(=O)N2CC(Nc3cccnn3)C2)ccc1F	585149096	VQWCHFLIEAEBCM-UHFFFAOYSA-N	322.365	1.409	0	40	DCAB	
OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@@H](O)[C@H]1O	57285	XHSQDZXAVJRBMX-NOOOWODRSA-N	319.144	0.955	0	40	DCAB	in-vitro
CC[C@H](NC(C)=O)C(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2	100745657	WMDSMJVFXWGPFJ-IHRRRGAJSA-N	317.389	0.709	0	40	DCAB	
O=C(Cn1ncc2ccccc2c1=O)N[C@@H]1CCCCNC1=O	40521911	WLUCYEYWHUYFAA-CYBMUJFWSA-N	314.345	0.181	0	40	DCAB	
CCCn1[nH]cc/c1=N\C(=O)CN1CC(n2cc(C)cn2)C1	100941649	VVPCPWODHHLRIQ-NBVRZTHBSA-N	302.382	0.715	0	40	DCAB	
CNC(=O)COC(=O)c1ccc(OCc2noc(C)n2)cc1	11752994	FCIIULPUFNVZGS-UHFFFAOYSA-N	305.290	0.860	0	40	DCAB	
O=C(COC(=O)C1CC1)NC(=O)[C@@H]1COc2ccccc2O1	2649639	YPMDTAKPKXGQFL-LBPRGKRZSA-N	305.286	0.422	0	40	DCAB	
CN(CC(N)=O)CC(=O)Nc1ccnn1CC1CCCCC1	52832292	XVJBFOUJKACWOT-UHFFFAOYSA-N	307.398	0.819	0	40	DCAB	
Cc1cc(O)cc(=O)n1CC(=O)N[C@H]1c2ccccc2C[C@H]1O	89510543	CDXGZWJKHZYSBC-PBHICJAKSA-N	314.341	0.637	0	40	DCAB	
COC(=O)C1=NN[C@@]2(CC(=O)N(c3cccc(Cl)c3)C2=O)C1	535304	JNBPNPAIURBNIL-CQSZACIVSA-N	321.720	0.864	0	40	DCAB	
Cc1ccn2cc(C(=O)N[C@@]3(C)CCS(=O)(=O)C3)nc2c1	41903604	FMNOXGJELMTXDD-AWEZNQCLSA-N	307.375	0.950	0	40	DCAB	
CN1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)[C@@H](c2ccccc2)C1	22840432	NYVKDMCDBCYQAU-HUUCEWRRSA-N	322.430	0.936	0	40	DCAB	
COC(=O)N1C[C@H](O)[C@@H](N2CCCCC2)CN1C(=O)OC	1275872	MMZZRSKYKIOHML-QWRGUYRKSA-N	301.343	0.267	0	40	DCAB	
Cn1ccnc1CC1CCN(C[C@H](O)CN2CCOCC2)CC1	105903610	WDDCMACATUXSOL-INIZCTEOSA-N	322.453	0.368	0	40	DCAB	
C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)O	3374948	JBVUPFJZEUPOOC-QMMMGPOBSA-N	301.320	0.599	0	40	DCAB	in-vitro
Cn1nnnc1SCCC(=O)Nc1ccc(F)c(C(N)=O)c1	48262670	ABUUCGXVQQNZBU-UHFFFAOYSA-N	324.341	0.569	0	40	DCAB	
CS(=O)(=O)NCCCNC(=O)N1CCc2ccccc2C1	48287159	CKSRUACEYACFJY-UHFFFAOYSA-N	311.407	0.694	0	40	DCAB	
CCN1CCC(NC(=O)CN2CCn3c(C)nnc3C2)CC1	69538467	ZXHPWSXVJOKCQC-UHFFFAOYSA-N	306.414	0.003	0	40	DCAB	
C[C@@H]1CN(C(=O)CN2CCC[C@H](Cn3cncn3)C2)CCO1	69652606	NRNUKXKQPKUSLI-KGLIPLIRSA-N	307.398	0.237	0	40	DCAB	
O=C(Cn1[nH]c(=O)ccc1=O)N1CCC[C@H]1Cc1ccccc1	65565523	MHWGGEIROSCLRI-AWEZNQCLSA-N	313.357	0.770	0	40	DCAB	
O=C1OCC[C@H]1N1CCN(S(=O)(=O)c2ccccc2)CC1	16978657	LYNNVRYRCSDSQX-CYBMUJFWSA-N	310.375	0.308	0	40	DCAB	
CN(C(=O)Cn1nnc2ccccc21)[C@H]1CCS(=O)(=O)C1	6652568	QIFLXNOUYDVVDK-JTQLQIEISA-N	308.363	0.077	0	40	DCAB	
C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(N)=O	9596421	RCSICBOFAUVIMR-SSDOTTSWSA-N	320.754	0.035	0	40	DCAB	
O=C(Cn1nc2c(cc1=O)CSCC2)Nc1nncs1	71284465	CWYWYAIEEIQUQT-UHFFFAOYSA-N	309.376	0.523	0	40	DCAB	
CSc1nnc(NC(=O)CSc2n[nH]c(N)n2)s1	9166429	YKZFVVAEXKUKTA-UHFFFAOYSA-N	303.398	0.691	0	40	DCAB	
NC(=O)C1(CNC(=O)CCOCc2ccccc2)CCOCC1	71820870	ZJMUBBCFCZAGPS-UHFFFAOYSA-N	320.389	0.992	0	40	DCAB	
O=C(NCc1nnc2n1CCCC2)c1cc2c([nH]c1=O)CCC2	89764885	HFNIFKZGRJKOBL-UHFFFAOYSA-N	313.361	0.721	0	40	DCAB	
C[C@H](CC(=O)OCC(=O)N1CCNC(=O)C1)c1ccncc1	84636932	ZDWPEPKPFMSCRT-LLVKDONJSA-N	305.334	0.077	0	40	DCAB	
O=C(NC[C@@H](O)CN1CCOCC1)c1coc2ccccc12	95442339	ULCFJEACZODAJO-GFCCVEGCSA-N	304.346	0.856	0	40	DCAB	
COCCn1ccc(NC(=O)N2CCSC[C@H]2CCO)n1	79110621	DFJJFINITCFQGC-LLVKDONJSA-N	314.411	0.861	0	40	DCAB	
C[C@H]1C[C@H]1CNC(=O)C1CCN(c2ccc3nnnn3n2)CC1	32390188	WRXWFVUPIRNOOL-JQWIXIFHSA-N	315.381	0.508	0	40	DCAB	
CC[C@H](NC(=O)c1nc(N)nc(N(C)C)n1)c1ccncc1	557623672	CWJUEBQKLXIBQK-JTQLQIEISA-N	301.354	0.796	0	40	DCAB	
O=C(O)c1[nH]c(=O)n(C[C@H]2CCCO2)c(=O)c1CN1CCCC1	222656918	MAOWGJDDXZRMOK-SNVBAGLBSA-N	323.349	0.010	0	40	DCAB	
CC(C)C[C@@H](N)C(=O)N1CCC(C(=O)N[C@H](C)C(=O)O)CC1	16043308	HOFBKIOPHRQWQM-ZYHUDNBSSA-N	313.398	0.188	0	40	DCAB	biogenic
Cc1cc(C(=O)N2C[C@H]3[C@@H](C2)OCC(=O)N3CC(C)C)no1	96246393	UNXDLBFRHFWNBU-QWHCGFSZSA-N	307.350	0.691	0	40	DCAB	
O=C1C[C@@H]2[C@@H](CCN2C(=O)c2ccnnc2)N1Cc1cccnc1	96081310	NWYZDSCMYSHYNZ-HUUCEWRRSA-N	323.356	0.887	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CN(CC2CCCC2)Cc2cncn21	247513258	IZAWKFRUHFSDEF-CQSZACIVSA-N	312.439	0.979	0	40	DCAB	
CN1C(=O)CCC[C@H]2CN(C(=O)CCCn3cncn3)CC[C@H]21	257232674	GLXBQFIZNRZFKM-UONOGXRCSA-N	319.409	0.918	0	40	DCAB	
O=C(O)[C@H]1CN(C(=O)c2ccc(Br)cn2)CCO1	61860671	JHPCVZFMKPWJQJ-SECBINFHSA-N	315.123	0.770	0	40	DCAB	
COc1cc(CCC(=O)N2CC[C@@H]3NC(=O)CO[C@H]3CC2)on1	257206618	BEFLWHNXXCOUBP-RYUDHWBXSA-N	323.349	0.122	0	40	DCAB	
CCc1cc(C(=O)N2CC[C@@H](N3CCNCC3)C2)cc(O)n1	262251655	IRGYVDFGVHFVFP-CQSZACIVSA-N	304.394	0.469	0	40	DCAB	
CN(Cc1ccnc(-c2ccccc2)n1)[C@@H]1COC[C@@H](O)[C@H]1O	585290880	ILQDYEKPQGYATF-OAGGEKHMSA-N	315.373	0.696	0	40	DCAB	
COC[C@@]1(CC(N)=O)CCCN1C(=O)c1cnc(C2CC2)nc1	585277656	KAROWYDAHQGOSO-INIZCTEOSA-N	318.377	0.851	0	40	DCAB	
NC(=O)C1CCN(CC(=O)NCCOc2ccc(F)cc2)CC1	51186035	CXLYYZBKPOUDKI-UHFFFAOYSA-N	323.368	0.518	0	40	DCAB	
CN(CC(=O)NCc1ccccn1)CC1CCN(CCO)CC1	69952056	RPWFDOMCROXIFV-UHFFFAOYSA-N	320.437	0.334	0	40	DCAB	
Cc1ccccc1CN1CCN([C@H]2CS(=O)(=O)C[C@@H]2O)CC1	84243926	WVOCCNFSZVPIKU-HOTGVXAUSA-N	324.446	0.271	0	40	DCAB	
CNC(=O)[C@@]1(C)CCCN1C(=O)Cn1nnc2ccccc21	19746790	GJGMRFQILOOCRN-OAHLLOKOSA-N	301.350	0.558	0	40	DCAB	
C[C@@H](NC(=O)N1CCN(c2ncccn2)CC1)[C@@H]1CCCO1	26402454	CXGJYSIZXLITIU-OLZOCXBDSA-N	305.382	0.876	0	40	DCAB	
COc1ccc(S(=O)(=O)NCCCO)cc1NC(C)=O	35102167	DVOGGXORUXATSQ-UHFFFAOYSA-N	302.352	0.314	0	40	DCAB	
Cn1c(N2CC(N3C[C@H]4CCC[C@@H]4C3)C2)cc(=O)n(C)c1=O	2298032371	TUXHGSFDMGTIHH-VXGBXAGGSA-N	304.394	0.005	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C)OC[C@@H]2C)cc1C(N)=O	40511350	PGBWVYJNHGTPSH-WDEREUQCSA-N	312.391	0.892	0	40	DCAB	
CN(Cc1ccccn1)C(=O)C1[C@H]2CC[C@H]1CN(CCO)C2	104951855	OPGZGLVKUOVXNN-KBPBESRZSA-N	303.406	0.990	0	40	DCAB	
CCCS(=O)(=O)c1ccccc1C(=O)N1CCNC(=O)C1	42017225	IUUWGJOWIRVJNV-UHFFFAOYSA-N	310.375	0.442	0	40	DCAB	
NC(=O)[C@@H]1CCN(C(=O)C[C@H]2Sc3ccccc3NC2=O)C1	53893298	HOIBDMGSIYGWFT-BXKDBHETSA-N	319.386	0.823	0	40	DCAB	
O=C(O)[C@@H]1[C@@H]2C=C[C@]3(CN(CCCn4ccnc4)C(=O)[C@H]13)O2	100917973	HNARYFHSHQGQAZ-OZTPJHRESA-N	303.318	0.140	0	40	DCAB	
NC(=O)CSc1ccccc1NCC(=O)NC(=O)NC1CC1	12545997	LAWXWJZKBMVWFX-UHFFFAOYSA-N	322.390	0.664	0	40	DCAB	
Cc1cccc(NC[C@H]2CCN(CC(=O)N3CCNC3=O)C2)n1	65575173	LIGZKCGXFUFJDU-CYBMUJFWSA-N	317.393	0.676	0	40	DCAB	
CCN(CC)C(=O)CN(C#N)c1nc(OC)nc(N(C)C)n1	2266758	KAFQKYBXVNYWFF-UHFFFAOYSA-N	307.358	0.102	0	40	DCAB	
Cn1cc(/C=C/C(=O)NCCCOCC2CC2)c(=O)n(C)c1=O	58424681	MGIFHCRNQJVTKF-VOTSOKGWSA-N	321.377	0.030	0	40	DCAB	
O=C(Cc1ccccc1)NCC(=O)N1CCC2(CC1)OCCO2	28091529	BXQBROXTNFHAKS-UHFFFAOYSA-N	318.373	0.711	0	40	DCAB	
CC(=O)Nc1ccc(Sc2nn(C)c(=O)n(C)c2=O)cc1	8186279	RLSMLCRXCXMEMN-UHFFFAOYSA-N	306.347	0.589	0	40	DCAB	
O=C(O)c1cccc(S(=O)(=O)NCCCn2cccn2)c1	65437064	XEJRSLLROVXAFM-UHFFFAOYSA-N	309.347	0.950	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CCCCN1CC(=O)NC1CCCC1	65576836	QUBCOGNMHNVHSH-ZDUSSCGKSA-N	317.455	0.449	0	40	DCAB	
NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1OC(F)F	69565047	ZKYAUWZAMJIJIW-QMMMGPOBSA-N	320.317	0.926	0	40	DCAB	
C[C@H](O)CN1CCN(C(=O)[C@@H](C)OC[C@@H]2CCCCO2)CC1	70021970	BSAAGXQZIDGXAZ-ZNMIVQPWSA-N	314.426	0.486	0	40	DCAB	
C[C@@](O)(CNS(=O)(=O)c1ccc2c(c1)OCCO2)C1CC1	62021741	OZYCRXSVMAUVAE-CQSZACIVSA-N	313.375	0.897	0	40	DCAB	
Cc1cc(C(=O)N2CCC[C@@H](NC(=O)[C@H]3CCCNC3)C2)on1	96482508	COEDLTOUKDDPNF-QWHCGFSZSA-N	320.393	0.703	0	40	DCAB	
Cc1ccc2c(O)c(C(=O)NCCN3CCOCC3)cnc2n1	78752759	NIZMRIQADAVNRB-UHFFFAOYSA-N	316.361	0.706	0	40	DCAB	
CC[C@H](CCNC(=O)[C@@]1(O)CCSC1)N1CCCC1=O	95451724	VLRJDPYFYABDJO-BXUZGUMPSA-N	300.424	0.762	0	40	DCAB	
COc1ccccc1OCC(=O)N1CCO[C@@H](CNC(C)=O)C1	84753065	SCYBQXUOTSNHHG-ZDUSSCGKSA-N	322.361	0.438	0	40	DCAB	
O=C1[C@H]2[C@H](C(=O)N1Cc1ccco1)[C@@]1(C3OCCO3)C=C[C@H]2O1	409287630	XKRYTHHGLLFSLT-DSZLRUIBSA-N	317.297	0.461	0	40	DCAB	
C[C@H](CNC(=O)c1cccc2c1OCO2)N1CCN(C)CC1	74255652	UIJWUOQHZDTZHI-GFCCVEGCSA-N	305.378	0.781	0	40	DCAB	
S=C(NCCN1CCOCC1)NNc1nc2ccccc2[nH]1	25285296	KGZYJWVDSVJCJM-UHFFFAOYSA-N	320.422	0.686	0	40	DCAB	
COC[C@@H](C)NC(=O)[C@@H](C)NS(=O)(=O)c1ccc(F)cc1	72532903	BSJJCUWSJQMJJN-NXEZZACHSA-N	318.370	0.644	0	40	DCAB	
O=c1[nH]nc2c(N3CCC[C@@H](NC4CCOCC4)C3)nccn12	67350062	WFEHULUXFTVUOD-GFCCVEGCSA-N	318.381	0.155	0	40	DCAB	
O=C([C@@H]1CCOC1)N1C[C@H](OCc2cccnc2)[C@H]2COC[C@H]21	306136084	PIPPOIPTXHIPFM-QXSJWSMHSA-N	318.373	0.861	0	40	DCAB	
Cc1nc(NCC(=O)N2CCCCC2)cc([C@H]2CNCCO2)n1	72387082	WDRONXYQAITMPW-CQSZACIVSA-N	319.409	0.870	0	40	DCAB	
O=C(CCn1ncc2ccccc21)N[C@@H]1CCS(=O)(=O)C1	40757963	MAPOUIOUPHJBSH-GFCCVEGCSA-N	307.375	0.730	0	40	DCAB	
Cc1nc2ccc(NS(=O)(=O)[C@H](C)C(=O)N(C)C)cn2n1	225437413	PIWASKDHEWBOAE-MRVPVSSYSA-N	311.367	0.256	0	40	DCAB	
O=C(CCn1nnc2ccccc2c1=O)NCCc1ccncc1	44451379	NMKOZTWXGKGWFI-UHFFFAOYSA-N	323.356	0.936	0	40	DCAB	
COc1nccnc1O[C@H]1CCN(C(=O)c2ncccn2)C1	225387989	KRABEKAOIUBAAU-JTQLQIEISA-N	301.306	0.569	0	40	DCAB	
CSCC[C@](C)(O)CNC(=O)C(=O)NCc1ccco1	77107215	QEGKKWFIXJZUFU-ZDUSSCGKSA-N	300.380	0.516	0	40	DCAB	
CCN(CC(=O)NC[C@@H]1CCS(=O)(=O)C1)[C@@H](C)C(C)C	96424244	YOONQVIQFPDLQN-STQMWFEESA-N	304.456	0.904	0	40	DCAB	
O=C([C@@H]1COC[C@H]2CN(C3CCOCC3)C[C@@H]12)N1CCOCC1	96064466	BCSKODAOHVHTLK-FVQBIDKESA-N	324.421	0.219	0	40	DCAB	
C[C@@]1(C(N)=O)CN(Cc2ccccc2OCC(=O)O)CCO1	257240371	HTDDGYPKZVRVPJ-HNNXBMFYSA-N	308.334	0.226	0	40	DCAB	
CNC(=O)[C@]1(c2cnccn2)CCCN1C(=O)c1cscn1	257282719	OUYNXTYWFZKSIZ-CQSZACIVSA-N	317.374	0.811	0	40	DCAB	
CNC(=O)C[C@@H]1CN(C(=O)c2ccc3ncccc3c2)C[C@@H]1O	585277568	IVFDATLVDRAXEC-HIFRSBDPSA-N	313.357	0.804	0	40	DCAB	
CCOC(=O)CCNC(=O)C1CCN(c2ncccn2)CC1	58210910	YPCSNVYGDIFNQP-UHFFFAOYSA-N	306.366	0.762	0	40	DCAB	
Cc1cc(C)c2c(c1)C(=O)[C@@](O)([C@H](CC(N)=O)CC(=O)O)O2	1772591742	NNTJACPSCMSJDU-RFAUZJTJSA-N	307.302	0.533	0	40	DCAB	
Cc1nnc(CN2CCC[C@H](NS(=O)(=O)C3CC3)C2)o1	1889119649	TZFZUCISTORXHZ-JTQLQIEISA-N	300.384	0.424	0	40	DCAB	
Cc1nn(C)cc1CN1CCO[C@]2(CCCCN(C)C2=O)C1	2037980815	JJJWTSZFZFTTMQ-MRXNPFEDSA-N	306.410	0.942	0	40	DCAB	
Cc1nc(C(=O)N2CCC3(CC2)OCC(=O)N[C@@H]3C)cs1	1614937831	KFKMKVMFVRVZDY-SECBINFHSA-N	309.391	0.961	0	40	DCAB	
Cc1n[nH]c(=O)c2c(NC(=O)CN3CCOCC3)oc(C)c12	28623426	ZVBAICDDCDZEJN-UHFFFAOYSA-N	306.322	0.404	0	40	DCAB	
C[C@H](NC(=O)NC[C@@H](C)N1CCOCC1)C(=O)N1CCCC1	70018885	VGZXUBOQIBZBAD-OLZOCXBDSA-N	312.414	0.017	0	40	DCAB	
C[C@@H](CO)NC(=O)C(=O)Nc1cc2c(cc1Cl)OCCO2	69383136	HSYIRJLKAJQITA-ZETCQYMHSA-N	314.725	0.547	0	40	DCAB	
CCC[C@H](NC(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1)C(=O)O	36836903	UQMHCVVEGHPLDX-YUMQZZPRSA-N	310.272	0.767	0	40	DCAB	
Cc1ccc(-n2cc(C(=O)N[C@H]3CCS(=O)(=O)C3)nn2)cc1	32149318	UBVMQKCPPUUXIO-NSHDSACASA-N	320.374	0.493	0	40	DCAB	
CCN(CC)CCNC(=O)CN1C(=O)COc2ccccc21	4707668	VWMUHCOVZFLNOJ-UHFFFAOYSA-N	305.378	0.870	0	40	DCAB	
Cc1nnc2ccc(N3CCC(C(=O)NC4CC4)CC3)nn12	20735701	SUHRCGRJIRSHRG-UHFFFAOYSA-N	300.366	0.928	0	40	DCAB	
Cc1c(C(=O)O[C@H](C)C(N)=O)sc2nc3n(c(=O)c12)CCC3	6216926	YKYHQZGRXNSVTL-SSDOTTSWSA-N	321.358	0.743	0	40	DCAB	
COCCn1ccc(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C)n1	101530883	NPAAYGVXEVQOCK-UHFFFAOYSA-N	315.333	0.962	0	40	DCAB	
CCn1c(=O)c(=O)[nH]c2cc(C(=O)NC[C@H]3CCOC3)ccc21	41376697	ACLNAUYJCRLXNX-SNVBAGLBSA-N	317.345	0.476	0	40	DCAB	
COC(=O)[C@@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)C(C)C	61718367	ZUBSRZJOKURYSR-AWEZNQCLSA-N	317.345	0.779	0	40	DCAB	
C[C@@H](CNC(=O)c1cnc2n(c1=O)CCS2)N1CCCC1	42505254	GMIFNOQTJFQDPV-JTQLQIEISA-N	308.407	0.563	0	40	DCAB	
COc1ccccc1[C@@H](C)N(C)C(=O)Cn1ccc(=O)[nH]c1=O	25110789	STOMZVZRLFOQQS-LLVKDONJSA-N	317.345	0.765	0	40	DCAB	
CCS(=O)(=O)N1CCC(C(=O)/N=c2/sccn2C)CC1	26770149	JCWKNKZPFGYQMP-OUKQBFOZSA-N	317.436	0.576	0	40	DCAB	
CNC(=O)Cn1cnc2c(cnn2-c2cccc(Cl)c2)c1=O	3329515	QUFLZKICFZONBP-UHFFFAOYSA-N	317.736	0.982	0	40	DCAB	
Cn1ncc2c1c(=O)n(Cc1ccc(F)cc1)c1n[nH]c(=O)n21	67172535	IDRLMFGSEIBUIU-UHFFFAOYSA-N	314.280	0.258	0	40	DCAB	
NC(=O)NC(=O)CSc1nnc(-c2ccccc2F)n1N	3438793	JJKFVOFFYPVNCP-UHFFFAOYSA-N	310.314	0.085	0	40	DCAB	
Cc1ccc(-n2cc(C(=O)N3CCC(C(N)=O)CC3)nn2)cc1	13355567	SJVNMXWHHDOWJY-UHFFFAOYSA-N	313.361	0.913	0	40	DCAB	
CC(=O)[C@@H]1[C@@H](c2cccnc2)NC(=O)N[C@]1(O)C(F)(F)F	4003400	BIEHCHUXQPTPAS-FXPVBKGRSA-N	303.240	0.892	0	40	DCAB	
O=C1CC[C@H](NS(=O)(=O)c2ccc(Cl)cc2)C(=O)N1	6784438	OQHBEOPUICFFOS-VIFPVBQESA-N	302.739	0.424	0	40	DCAB	
CC(C)OCCCN1CCC(N2CCS(=O)(=O)CC2)CC1	97147520	YNNNLMCMJQMPEP-UHFFFAOYSA-N	318.483	0.996	0	40	DCAB	
CC(=O)N1CCC[C@H](C(=O)N2CCN([C@H]3CCC[C@@H]3O)CC2)C1	84718311	HBFRUXBTZAHDGT-JYJNAYRXSA-N	323.437	0.303	0	40	DCAB	
CN(C)S(=O)(=O)NCc1ccc(CN2CCCC2=O)cc1	79284851	OJUGCMRDNBRQLE-UHFFFAOYSA-N	311.407	0.705	0	40	DCAB	
O=C(CN1CCC[C@@H](O)C1)N1CCN(c2ccccc2F)CC1	39519503	LANMZQQYYGPDRD-CQSZACIVSA-N	321.396	0.931	0	40	DCAB	
Cc1nn(C)c2c(=O)n(CC(=O)NC3CCCCC3)cnc12	32648954	VVSUJHPZCHWOCJ-UHFFFAOYSA-N	303.366	0.887	0	40	DCAB	
Cn1c(=O)c2c(nc3n2CCN3Cc2ccccc2)n(C)c1=O	73667196	WSMFECIRIDNHLY-UHFFFAOYSA-N	311.345	0.454	0	40	DCAB	
COC(=O)[C@H](NC(=O)N1CCN(c2ncccn2)CC1)C(C)C	80330625	JVCPZKJZUNKQQG-GFCCVEGCSA-N	321.381	0.506	0	40	DCAB	
Cc1cc(N2CCOCC2)nc(CNC(=O)c2ccncc2)n1	224179194	WLFFLYZJNOLRFT-UHFFFAOYSA-N	313.361	0.947	0	40	DCAB	
Cn1cc(C[C@H]2[C@@H](O)CCN2C(=O)c2ccncc2F)cn1	96200583	MSPCFDPIPPYCDU-KBPBESRZSA-N	304.325	0.772	0	40	DCAB	
CCOC[C@H]1CN(C(=O)Nc2cnc(N(C)C)nc2)CCO1	529027179	BNXWTYHMNPHNPU-GFCCVEGCSA-N	309.370	0.812	0	40	DCAB	
Cc1ccc(/C=C/C(=O)NC[C@@H]2CCN(S(C)(=O)=O)C2)o1	95435303	KHBVSVMZYSQFIF-FYJFLYSWSA-N	312.391	0.999	0	40	DCAB	
O=c1n(Cc2ccccc2)nc2c(N3CCNCC3)nccn12	96530664	UOQGOSKNPLRONA-UHFFFAOYSA-N	310.361	0.349	0	40	DCAB	
COCC(=O)N1CCC[C@@]2(C[C@H](Nc3ncccn3)CO2)C1	96048409	BRDVLICFPKISCK-SWLSCSKDSA-N	306.366	0.685	0	40	DCAB	
CN(C)Cc1cnc2n1CCN(C(=O)c1cccn1C)CC2	96196793	CEKXUESXUVAINC-UHFFFAOYSA-N	301.394	0.982	0	40	DCAB	
O=C(c1ccnnc1)N1CCO[C@@H](CCc2cc(O)ncn2)C1	257220161	DJUVBJDISOXZNS-ZDUSSCGKSA-N	315.333	0.446	0	40	DCAB	
COc1ccc(CC(=O)N2CC[C@@](O)(CN(C)C)C2)cc1F	257298170	RKLWENQMKGWXEV-MRXNPFEDSA-N	310.369	0.902	0	40	DCAB	
CCc1cc(C(=O)NC[C@]2(O)CCN(c3cnccn3)C2)no1	257245621	IQIYVKHAZYMVJB-OAHLLOKOSA-N	317.349	0.398	0	40	DCAB	
CN1C(=O)CO[C@H]2CN(C(=O)c3n[nH]c4ccccc34)C[C@@H]21	257231706	GHXCOAAVWYCMDF-RYUDHWBXSA-N	300.318	0.245	0	40	DCAB	
Cc1ccc(C(=O)N2C[C@@H](O)[C@H](N3CCOCC3)C2)cc1F	257229080	FWPUHVNWCDPDSV-HUUCEWRRSA-N	308.353	0.652	0	40	DCAB	
COCCC(=O)N1CCC2(CC1)CN(C(C)=O)[C@](C)(CO)C2	257207675	BISPDZPHZZXRQY-HNNXBMFYSA-N	312.410	0.635	0	40	DCAB	
Cc1ocnc1C(=O)N(C)C[C@]1(O)CCN(c2cnccn2)C1	257306451	SUIHEHUBHQVSMC-OAHLLOKOSA-N	317.349	0.486	0	40	DCAB	
Cn1cc(C(=O)N[C@@H]2CCCC[C@@H](N3CCOCC3)[C@@H]2O)cn1	257244372	IKZQMCLMXQGNDT-RBSFLKMASA-N	322.409	0.154	0	40	DCAB	
CCS(=O)(=O)N1C[C@@H](O)[C@H](N(C)Cc2ccc(F)cc2)C1	257216173	CTLGJSQNCHBUGO-ZIAGYGMSSA-N	316.398	0.652	0	40	DCAB	
CO[C@@H]1CC[C@@H](NC(=O)CCN(C)Cc2ccccn2)[C@H]1O	257257095	KOCCREMJJVCUBI-IIAWOOMASA-N	307.394	0.558	0	40	DCAB	
Cc1c[nH]c([C@@H]2CN(S(=O)(=O)c3cccnc3)CCO2)n1	257203911	ASDVPYRDRXEKEU-LBPRGKRZSA-N	308.363	0.875	0	40	DCAB	
Cc1cc(C(=O)NC[C@](C)(O)C(=O)O)c2c(C)nn(C)c2n1	262558257	VNWDAKAPIUKGHU-AWEZNQCLSA-N	306.322	0.151	0	40	DCAB	
CC1(C)C[C@]2(CCCN2C(=O)Cn2ccnc2)[C@H](CC(N)=O)O1	585287927	IGKCMTKSBUOQKR-BLLLJJGKSA-N	320.393	0.687	0	40	DCAB	
C[C@@H](O)CN(C)C(=O)NCc1ccccc1N1CCN(C)CC1	95459706	DLVBAJKFCWPMAM-CQSZACIVSA-N	320.437	0.961	0	40	DCAB	
CCOC(=O)/C(C(N)=O)=C1/NN=C(c2ccc(OC)cc2)O1	6463258	UCAYLYGPOIAFNH-RAXLEYEMSA-N	305.290	0.237	0	40	DCAB	
CNC(=O)c1cn(C[C@H]2CC(=O)N(Cc3ccccc3)C2)nn1	1888853940	CWUGRQIJRSDMBO-ZDUSSCGKSA-N	313.361	0.686	0	40	DCAB	
COC[C@H](C)NC(=O)Cn1cc(Br)ccc1=O	14124124	SLWVMKOFXOWXQT-QMMMGPOBSA-N	303.156	0.762	0	40	DCAB	
O=C(c1cnco1)N1CC[C@@H]2C[C@@]21C(=O)NCc1cccnc1	2056223821	DPTBVPHFOFLUIN-WBMJQRKESA-N	312.329	0.991	0	40	DCAB	
CC1CC(C(=O)N2Cc3ncnn3C[C@@H](C(=O)NC(C)C)C2)C1	1614930547	FKGCCRJQZWRVHR-BPCQOVAHSA-N	319.409	0.807	0	40	DCAB	
CC(=O)NCc1nnc2n1CCCN(C(=O)C1(F)CCC1)C2	1565551968	YAFAZRNNKCMQAC-UHFFFAOYSA-N	309.345	0.539	0	40	DCAB	
CS(=O)(=O)N1C[C@@H]2CCN(C(=O)c3ccsc3)[C@H]2C1	1565543212	WIJZDRIAZUYNNZ-ONGXEEELSA-N	300.405	0.854	0	40	DCAB	
Cn1cc(N2C[C@@]3(CCN(C(=O)[C@@H]4CCOC4)C3)CC2=O)cn1	1565551198	NJNDMKHTLUPXRO-WBMJQRKESA-N	318.377	0.412	0	40	DCAB	
COCCNC(=O)c1ncn2c1CC[C@@H](C(=O)NC(C)C)C2	2055715994	PZROHBGDRKKZLH-LLVKDONJSA-N	308.382	0.346	0	40	DCAB	
O=C1NC(=O)C2(CCN(C(=O)c3ccc4c(c3)CCC4)CC2)N1	21473780	YLMCCSNSCCQCKY-UHFFFAOYSA-N	313.357	0.990	0	40	DCAB	
Cc1[nH]ccc(=O)c1OCC(=O)Nc1ccc(C(N)=O)cc1	40267729	RNQJDBBBZUPGMF-UHFFFAOYSA-N	301.302	0.800	0	40	DCAB	
C[C@H](C(=O)N[C@@H]1CCN(c2ccccc2)C1=O)S(C)(=O)=O	68201893	RHEYKRSLWXTSDY-ZYHUDNBSSA-N	310.375	0.341	0	40	DCAB	
CN(C)CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccccc1	485621	KNRDNQSURQBJJM-UHFFFAOYSA-N	313.361	0.496	0	40	DCAB	biogenic
O=C(CCCn1cncn1)N[C@@H]1CCCc2[nH]c(=O)ccc21	54548091	IBZQEMCBWOVQLY-GFCCVEGCSA-N	301.350	0.940	0	40	DCAB	
Cc1noc([C@H]2CCCN([C@H](C)C(=O)N3CCOCC3)C2)n1	106827951	VSLXECMFJVIODN-YPMHNXCESA-N	308.382	0.805	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N[C@H](C)c1ccncc1	27407961	WOHYFBPZZLVBJF-SECBINFHSA-N	302.334	0.577	0	40	DCAB	
CC(=O)N1CCCN([C@H](C)c2nc(N)nc(N(C)C)n2)CC1	27565522	KRJAKBITCNYMSM-SNVBAGLBSA-N	307.402	0.135	0	40	DCAB	
C[C@@H](NC(=O)NCCNC(=O)C1CC1)C(=O)NCc1ccco1	58364036	SEJFCGAJJTYFBT-SNVBAGLBSA-N	322.365	0.110	0	40	DCAB	
COCCNC(=O)CN1C(=O)N[C@@](C)(c2ccc(C)cc2)C1=O	3461123	AJKTWSMHGIFPEU-INIZCTEOSA-N	319.361	0.525	0	40	DCAB	
Cc1nc2cc(=O)[nH]n2c(C)c1CC(=O)Nc1cnn(C)c1	62640023	WLWDIYNDVNSRDZ-UHFFFAOYSA-N	300.322	0.554	0	40	DCAB	
Cc1cc(NC(=O)CS[C@H]2CCS(=O)(=O)C2)n(C)n1	48939663	NWVVMTIJMKMHIS-VIFPVBQESA-N	303.409	0.587	0	40	DCAB	
Cc1nn(CCO)c(C)c1CN[C@@H]1CCc2nnc(C)n2C1	65552890	JHOXQKWTBXHNRH-CYBMUJFWSA-N	304.398	0.497	0	40	DCAB	
CCN(CC)c1ccc(CNC(=O)C[C@@H]2NC(=O)NC2=O)cn1	97756297	ZUNVCBYIPOTOJO-NSHDSACASA-N	319.365	0.142	0	40	DCAB	
CCN(C[C@H]1CN(Cc2nccn2C)CCO1)c1cccnn1	84774691	NSWPNBJYGSNQHY-CQSZACIVSA-N	316.409	0.937	0	40	DCAB	
CC[C@@H]1CN(C(=O)C2(C(=O)NC)CC2)C[C@@H]1N1CCOCC1	84735659	BFKWUGSFDXXAGZ-OLZOCXBDSA-N	309.410	0.082	0	40	DCAB	
CC(C)c1nc2n(n1)C[C@H](NC(=O)NCCn1cccn1)CC2	172592163	ZVPWFTOAWOWIFL-GFCCVEGCSA-N	317.397	0.912	0	40	DCAB	
Cc1ccc(O)c(NC(=O)C[C@H](C(=O)O)N2CCN(C)CC2)c1	22585103	NLFOWUVRJGBYGR-CYBMUJFWSA-N	321.377	0.730	0	40	DCAB	
CN(C)C(=O)NC[C@H]1CN(C2CCOCC2)Cc2ccnn21	306143702	YJTAPSCYQIYMOS-AWEZNQCLSA-N	307.398	0.690	0	40	DCAB	
O=C(Cc1cc[nH]n1)N1CC[C@H](Nc2ccc3nccn3n2)C1	564333410	MMAKVQNBIGXEEL-LBPRGKRZSA-N	311.349	0.708	0	40	DCAB	
Cc1cccc2nc(C(=O)N3CCO[C@@](C)(C(N)=O)C3)cn12	72379879	KACWQTKYSWBANJ-OAHLLOKOSA-N	302.334	0.359	0	40	DCAB	
C[C@H](c1ccc(F)cc1)N(C)C(=O)Cn1ccc(=O)n(C)c1=O	33162623	VJRXKTCSWKCTKI-LLVKDONJSA-N	319.336	0.906	0	40	DCAB	
CNC(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1	38832116	KEPIDLMPROYYJE-JTQLQIEISA-N	304.755	0.613	0	40	DCAB	
CCn1cc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)c(C(N)=O)n1	36610995	OVCJFJRQNKVWEB-IUCAKERBSA-N	306.322	0.607	0	40	DCAB	
CSc1ncccc1C(=O)N1CC(N2C(=O)COC2=O)C1	225695872	OTNZMSFECDHPIQ-UHFFFAOYSA-N	307.331	0.607	0	40	DCAB	
CC(=O)N1[C@H](CN(C)C)C[C@@H]2CN(Cc3nccn3C)CC[C@@H]21	96185568	ZITJPMQFXIXNIP-PMPSAXMXSA-N	319.453	0.793	0	40	DCAB	
COC(=O)/C=C(\Nc1ccc(OC)cc1OC)C(=O)NCCO	96300954	QDSSGCSORSIUTD-XFXZXTDPSA-N	324.333	0.281	0	40	DCAB	
COCCNC(=O)[C@H]1CO[C@@H]2CN(Cc3nccs3)C[C@@H]21	96219487	XLSLKYJDSFLMHL-GRYCIOLGSA-N	311.407	0.353	0	40	DCAB	
Cn1cc(C(=O)N2CC[C@@H]3[C@@H]2CCN3c2ncc(F)cn2)cn1	96184549	LTHUFGMDWHIIQQ-QWHCGFSZSA-N	316.340	0.843	0	40	DCAB	
Cc1noc(CNC(=O)c2ccnc(O[C@H]3CCOC3)c2)n1	252491476	LNDSEULUHIXMMI-NSHDSACASA-N	304.306	0.871	0	40	DCAB	
C[C@@H]1C[C@H]1C(=O)N1Cc2cncn2[C@@H](C(=O)N2CCCCO2)C1	585096186	XRBDJYICZVLXQL-MRVWCRGKSA-N	318.377	0.976	0	40	DCAB	
C[C@@H](OCC(F)(F)F)C(=O)N(C)[C@H]1CCS(=O)(=O)C1	42882190	PVIKUVKEMCUBPK-SFYZADRCSA-N	303.302	0.599	0	40	DCAB	
CC[C@]1(C)NC(=O)N(CC(=O)Nc2ccc(OC)nc2)C1=O	66061366	ZLWYSFHHKFXZRV-AWEZNQCLSA-N	306.322	0.749	0	40	DCAB	
Cc1cc(NC(=O)[C@H]2CCCN(c3ccc(=O)n(C)n3)C2)no1	75166426	BHQLNXWYLLNQPG-NSHDSACASA-N	317.349	0.932	0	40	DCAB	
Cc1ccccc1NC(=O)[C@@H]1CC(=O)N=C(N2CCOCC2)N1	17053752	NILAUZASKXNHJY-ZDUSSCGKSA-N	316.361	0.510	0	40	DCAB	
CN(C)Cc1cc([C@H]2CCCN2S(=O)(=O)N(C)C)nn1C	19710073	SLMMMNOOEQOBIH-CYBMUJFWSA-N	315.443	0.425	0	40	DCAB	
Cn1cc(C(=O)NC[C@H](c2ccco2)N2CCSCC2)nn1	240002190	POKYTCCHLHBRQV-GFCCVEGCSA-N	321.406	0.928	0	40	DCAB	
CCN=c1nc(N2CCN(c3nc(C)ns3)CC2)cc[nH]1	1889083299	JPEFUPWNJDIQSX-UHFFFAOYSA-N	305.411	0.817	0	40	DCAB	
Cc1cnc(C(=O)N2CC[C@H]3COCC(=O)N(C)[C@H]3C2)cn1	2037984681	JXZUQCRPIFQNPM-AAEUAGOBSA-N	304.350	0.104	0	40	DCAB	
COCC(=O)N1C[C@@H]2CN(C(=O)c3ccccc3)CCO[C@@H]2C1	1142818526	BMZIRBBYMWXOST-LSDHHAIUSA-N	318.373	0.632	0	40	DCAB	
COCC(=O)Nn1cnc2c(cnn2-c2ccc(C)cc2)c1=O	10251390	KLVWDKFJIWACBL-UHFFFAOYSA-N	313.317	0.607	0	40	DCAB	
COCCNC(=O)C1(n2cccn2)CCN(C(=O)C2CC2)CC1	2055772823	JIGOSQKIJDWKFQ-UHFFFAOYSA-N	320.393	0.373	0	40	DCAB	
NC(=O)CSc1nnc(CNC(=O)c2ccc(F)cc2)o1	5107426	XQSLLAPGNJCDOT-UHFFFAOYSA-N	310.310	0.716	0	40	DCAB	
COc1ccc(C(=O)NCCNC(=O)[C@H]2CCCNC2=O)cc1	2447182	HSVMUCZNYCWCSU-ZDUSSCGKSA-N	319.361	0.067	0	40	DCAB	
CO[C@H](C)[C@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12)C(C)C	899259	LMFKRLGHEKVMNT-MEWXFMAXSA-N	313.394	0.327	0	40	DCAB	biogenic
CS(=O)(=O)N1CCC(NC(=O)CCc2ccco2)CC1	40497308	NBZXSMPFLILRTP-UHFFFAOYSA-N	300.380	0.752	0	40	DCAB	
O=C(NC[C@H]1Cc2ccccc2O1)N[C@@H]1CCCCNC1=O	45666629	UFRCIQDWHGADMB-CHWSQXEVSA-N	303.362	0.958	0	40	DCAB	
CCOC(=O)[C@@]12COC(=O)[C@H]1N(C1CCCCC1)C(=O)C2=O	1714907	GTHZYMAGXQJTSM-BMIGLBTASA-N	309.318	0.205	0	40	DCAB	
Cn1c(=O)c2c(ncn2C[C@H](O)c2cccc(F)c2)n(C)c1=O	40555426	YNRWGQWVJMQDRR-NSHDSACASA-N	318.308	0.306	0	40	DCAB	
O=C(CN1CCO[C@@H]2CCCC[C@H]21)N[C@@H]1CCCCNC1=O	51996817	VUOSXWINTURMRF-MGPQQGTHSA-N	309.410	0.415	0	40	DCAB	
COc1cccc(CO[C@H](C)C(=O)N2CC[C@H](C(N)=O)C2)c1	41126289	ZGBCNWCHLIRICT-YPMHNXCESA-N	306.362	0.934	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1cn(-c2ccccc2)nn1	32816394	JQWHHTXOELBSCM-JTQLQIEISA-N	306.347	0.184	0	40	DCAB	
CCc1noc([C@H](C)N2CCN(CCN3CCCC3=O)CC2)n1	69443501	YRRCCLCHALRRMZ-ZDUSSCGKSA-N	321.425	0.933	0	40	DCAB	
Cc1cc(NC(=O)N2CCC[C@H](NS(C)(=O)=O)C2)no1	41648692	OKLNHABOPJIVAB-VIFPVBQESA-N	302.356	0.529	0	40	DCAB	
Cc1nnc(NC(=O)NCC(C)(C)N2CCN(C)CC2)s1	43408280	JCGMMDWYEPSPHN-UHFFFAOYSA-N	312.443	0.994	0	40	DCAB	
C[C@H](Cc1ccco1)NC(=O)C1CCN(S(N)(=O)=O)CC1	25300901	JVHRMWIVTLOUKK-SNVBAGLBSA-N	315.395	0.242	0	40	DCAB	
O=C(NCCc1ccc2c(c1)OCO2)N[C@@H]1CCCCNC1=O	43888482	JYYVRSLCQHWLGY-GFCCVEGCSA-N	319.361	0.926	0	40	DCAB	
Cc1nc2ncnn2c(C)c1CCC(=O)N1CCOC[C@H]1C	44912651	AEKUQVSLCQXXKK-SNVBAGLBSA-N	303.366	0.921	0	40	DCAB	
C[C@H]1COCCN1C(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1	44912270	ZPQGUYDSTHOOCH-FZMZJTMJSA-N	316.361	0.354	0	40	DCAB	
O=C(O)C[C@H](C(=O)OCC(F)(F)C(F)F)N1CCOCC1	2254177	JXSUWGOMISWMHI-SSDOTTSWSA-N	317.235	0.606	0	40	DCAB	
C[C@@H](CNC(=O)c1cccc(-n2cnnn2)c1)N1CCCC1	69529415	WDMNCSJIESQITE-LBPRGKRZSA-N	300.366	0.876	0	40	DCAB	
O=C(C[C@H]1C(=O)Nc2ncnn21)Nc1ccc2c(c1)OCO2	13693534	FRHYUAFTOMVWFE-QMMMGPOBSA-N	301.262	0.529	0	40	DCAB	
Cc1ccc(CN(C)C(=O)CN2CCN(CCO)CC2)c(C)c1	69773115	SPPPFRBHASCZTH-UHFFFAOYSA-N	319.449	0.872	0	40	DCAB	
CCc1nnc([C@H](C)N2CCN(CC(=O)N3CCCC3)CC2)o1	69702134	OAZZTZJMTYLNRI-ZDUSSCGKSA-N	321.425	0.933	0	40	DCAB	
Cc1nc2c(c(C)c1CC(=O)N1CCOC[C@H]1C)c(=O)[nH]n2C	65565109	AIBFUUCFQXTLST-SECBINFHSA-N	318.377	0.668	0	40	DCAB	
COCCN1CCN(CC(=O)NCc2ccc(C)s2)CC1	69840365	PMFWUCVQRDKICO-UHFFFAOYSA-N	311.451	0.937	0	40	DCAB	
COC[C@@]1(C)NC(=O)N(CC(=O)NCc2ccccc2)C1=O	66084124	ICJZSAMGOACRRO-OAHLLOKOSA-N	305.334	0.260	0	40	DCAB	
CCN(CC)C(=S)SCC(=O)N[C@H]1CCS(=O)(=O)C1	6879614	OSYNWKATNFKKKC-VIFPVBQESA-N	324.493	0.650	0	40	DCAB	
C[C@H](Sc1nc(N)nc(N)n1)C(=O)NCc1cccs1	8750007	WYJXCKFOKHWFCW-LURJTMIESA-N	310.408	0.895	0	40	DCAB	
COC(=O)CCCNC(=O)CCS(=O)(=O)c1ccccc1	8133607	OEACOTPXAUHURC-UHFFFAOYSA-N	313.375	0.920	0	40	DCAB	
O=C1NC[C@@H](C(=O)NC[C@H]2CCCN(Cc3ccccc3)C2)N1	89834918	XEMVDFRYCLXKJJ-CABCVRRESA-N	316.405	0.696	0	40	DCAB	
CC(C)(CO)NC(=O)c1cnn2cc(Br)cnc12	97047431	GAOASPKZOFDOJP-UHFFFAOYSA-N	313.155	0.993	0	40	DCAB	
CC[C@@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1cn(C)c(C)n1	72300163	CXUCGLVXHWXCAB-CHWSQXEVSA-N	312.439	0.976	0	40	DCAB	
C[C@@H](CN1CCN(c2ccccc2)CC1)NC(=O)N[C@H](C)CO	84638269	YEEPZEQTQANXPP-LSDHHAIUSA-N	320.437	0.877	0	40	DCAB	
COC(=O)[C@@]1(NC(=O)c2nc(C)n3c2CCCC3)CCOC1	88328339	LQEBKBWGOLWDDA-OAHLLOKOSA-N	307.350	0.590	0	40	DCAB	
Nc1noc(CCNC(=O)c2cnn(Cc3ccccc3)c2)n1	75093102	BEMMWZUVCWYYRQ-UHFFFAOYSA-N	312.333	0.869	0	40	DCAB	
COc1cc2c(cc1O)CCN(C[C@H](O)CNCCO)[C@H]2C	4029369	ORRQVCLFTXFXAG-WCQYABFASA-N	310.394	0.263	0	40	DCAB	biogenic
CCOC(=O)OCCN(C(=O)OCC)[C@H]1CCS(=O)(=O)C1	217356294	GWCHCKNEBMEXDH-JTQLQIEISA-N	323.367	0.805	0	40	DCAB	
O=S(=O)(N1CCOCC1)N1CCC[C@H](c2ccncc2)C1	72368859	HEPGLNIFMZJIHP-AWEZNQCLSA-N	311.407	0.838	0	40	DCAB	
OCCN1CCN(C[C@@H](O)COC[C@H]2C[C@H]3CC[C@@H]2C3)CC1	35052948	SHXPZYFBFXCBKJ-YLFCFFPRSA-N	312.454	0.410	0	40	DCAB	
NC(=O)CSc1nnc2c(=O)n(-c3ccccc3)ccn12	64593439	GDKNEOWIJGVJRV-UHFFFAOYSA-N	301.331	0.458	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(=O)c2cc3cc(F)ccc3[nH]2)CCN1C	72350918	QHTRVWHIMBGAJI-AWEZNQCLSA-N	318.352	0.809	0	40	DCAB	
C[C@](O)(CNC(=O)C(=O)NC[C@H]1CCCO1)c1cccs1	75155956	WZEZXATZZHFWJL-YGRLFVJLSA-N	312.391	0.367	0	40	DCAB	
CCN1CCN(C[C@H](C)CNC(=O)N2CCOC[C@@H]2C)CC1	96444049	HDDHGXNHLLGRDY-CABCVRRESA-N	312.458	0.690	0	40	DCAB	
CCN1C[C@H]2CCN(C(=O)NC(C)C)CC[C@H]2S1(=O)=O	97954949	LDVLQZSLSLGLDI-VXGBXAGGSA-N	303.428	0.850	0	40	DCAB	
COC[C@H]1CN(C(C)=O)CC12CCN(CC(=O)N(C)C)CC2	247963677	FXVLQIUMMFMHPM-CQSZACIVSA-N	311.426	0.282	0	40	DCAB	
Cn1ccnc1-c1nccnc1[C@@H]1CCCN1S(C)(=O)=O	257309015	TZEVOVFUHKYTFZ-JTQLQIEISA-N	307.379	0.974	0	40	DCAB	
Cc1cnc([C@@H]2CN(S(=O)(=O)c3cccnc3)CCO2)cn1	257279070	OEXHYAGDEZTSOV-AWEZNQCLSA-N	320.374	0.942	0	40	DCAB	
CNC(=O)CCc1cc(C)nc([C@@H]2CCCN2C(=O)CN)n1	257251930	JSWJXXXGGKIALU-LBPRGKRZSA-N	305.382	0.086	0	40	DCAB	
CN[C@@H]1CO[C@@H]2CCN(C(=O)c3coc(C)n3)C[C@@H]2C[C@@]1(C)O	257207983	BKEKLQDIZSXADP-ADSMDIBLSA-N	323.393	0.573	0	40	DCAB	
CCCn1ccc(C(=O)N[C@@H]2CC[C@@H](n3ccnc3)[C@@H]2O)n1	257314380	UWRQTCLFLKQISP-MRVWCRGKSA-N	303.366	0.984	0	40	DCAB	
O=C(Nc1cc(C(F)(F)F)c[nH]c1=O)[C@@H]1CCS(=O)(=O)C1	47502049	FIKWPUONUYIIAQ-ZCFIWIBFSA-N	324.280	0.767	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CC3(CC(=O)N(C)O3)C2)cc1	1549168333	VCEFXPYGDCEVCF-UHFFFAOYSA-N	312.347	0.232	0	40	DCAB	
CCN(CC)CCCOC(=O)/C=C\c1c(C)[nH]c(=O)[nH]c1=O	17020784	PKAHNGYBKCLKLY-FPLPWBNLSA-N	309.366	0.660	0	40	DCAB	
Cc1ccc(O[C@@H]2CCCN(C(=O)[C@H]3CC(=O)N(C)C3)C2)nn1	225465343	UMEMUEZKOPDATC-QWHCGFSZSA-N	318.377	0.633	0	40	DCAB	
O=C(N[C@@H]1C[C@H](O)[C@@H](CO)C1)[C@@H]1CC(=O)N(c2ccccc2)C1	227607432	OOKPCJYMMATMRP-CXTNEJHOSA-N	318.373	0.288	0	40	DCAB	
C[C@@H]1NC(=O)CC[C@H]1NC(=O)c1ccc(Cn2ccnn2)cc1	529276094	PMLSUZYDUKGRID-SMDDNHRTSA-N	313.361	0.723	0	40	DCAB	
CC1CCC(NC(=O)CN2C(=O)C(=O)N(C(C)C)C2=O)CC1	5365479	OSJOSEOPSDHIJZ-UHFFFAOYSA-N	309.366	0.881	0	40	DCAB	
CNC(=O)CN1CCC2(CCCN(C(=O)[C@@H]3CCOC3)C2)CC1	1614937493	MYGKZXDKQVXJDI-CQSZACIVSA-N	323.437	0.474	0	40	DCAB	
CNC(=O)[C@@]1(n2cccn2)CCCN(C(=O)c2ccco2)C1	2055771659	PHSKWLRTRGEGBE-OAHLLOKOSA-N	302.334	0.854	0	40	DCAB	
CC[C@@H](C)[C@@H](NC(=O)c1ccccc1-n1cnnn1)C(=O)OC	36580041	DBABZFCBQCUZLJ-ZWNOBZJWSA-N	317.349	0.980	0	40	DCAB	
CCNC(=O)[C@H]1CCCN(c2nc3nc[nH]c(=O)c3s2)C1	40478780	MEFWNRKXMIKBKM-QMMMGPOBSA-N	307.379	0.732	0	40	DCAB	
C[C@@H]1CN(C(=O)CNC(=O)c2ccc3c(c2)OCO3)CCO1	11498573	MXFVXMOUTLMSOB-SNVBAGLBSA-N	306.318	0.392	0	40	DCAB	
CCC[C@H](C)NC(=O)[C@H]1CCCN([C@@H](C)C(=O)NC(N)=O)C1	51055532	JGCBMWVWAAZEQD-SRVKXCTJSA-N	312.414	0.587	0	40	DCAB	
O=c1c(NCCCn2ccnc2)c(NCc2ccncc2)c1=O	101692177	OXTWIKRDSAQFDH-UHFFFAOYSA-N	311.345	0.988	0	40	DCAB	
Cc1cccc(C(=O)NCc2cccc(S(N)(=O)=O)c2)n1	25272169	DBKAYQJBEGGHIH-UHFFFAOYSA-N	305.359	0.967	0	40	DCAB	
CN(C)CCCN/C=C1/C(=O)NC(=O)N(C2CCCCC2)C1=O	107348415	QLBPSOMKNXRCNU-QBFSEMIESA-N	322.409	0.823	0	40	DCAB	
CCO[C@H]1[C@H]2CC[C@H]1N(S(=O)(=O)c1cn(C)cn1)CCO2	107720421	YIPOPFPYCWTQHZ-NQBHXWOUSA-N	315.395	0.377	0	40	DCAB	
O=C(N[C@@]1(C(=O)O)CCSC1)[C@H]1COc2ccccc2O1	43503660	DSQHOEUAIARHHO-RISCZKNCSA-N	309.343	0.903	0	40	DCAB	
O=C(O)[C@H]1CN(C(=O)COc2ccc(F)cc2F)CCO1	43702078	JJPGCCYVMPXLKN-LLVKDONJSA-N	301.245	0.656	0	40	DCAB	
Cn1c(=O)c2ccccc2n(CC(=O)NC2CCCC2)c1=O	5000069	LETYVCABBYWRIC-UHFFFAOYSA-N	301.346	0.759	0	40	DCAB	
CSc1cccc(N2C[C@@H](C(=O)OCC(N)=O)CC2=O)c1	6123700	QXVQCWQYVHITPB-VIFPVBQESA-N	308.359	0.790	0	40	DCAB	
Cc1cnn(C[C@@H]2CN(c3cc(C)nc4ncnn34)CCO2)c1	69571045	KRMPCUQXZNAQAT-ZDUSSCGKSA-N	313.365	0.843	0	40	DCAB	
c1ccc(Cn2nnnc2Sc2ccc3nnnn3n2)cc1	14139070	OOMCHEFEAXYRBB-UHFFFAOYSA-N	311.334	0.705	0	40	DCAB	
Cc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1C	4505411	APKORENVXQPULS-LLVKDONJSA-N	303.405	0.769	0	40	DCAB	
COCCNC(=O)NC(=O)COc1ccc(-c2nnco2)cc1	6549202	QHUYZTDKRWXGSS-UHFFFAOYSA-N	320.305	0.588	0	40	DCAB	
Cc1nccn1[C@@H]1CCCN(C(=O)CN2CSCC2=O)C1	69620320	RCMYUNILARZJTB-GFCCVEGCSA-N	308.407	0.888	0	40	DCAB	
C[C@@H](O)CN1CCN(CC(=O)NCCCc2ccccc2)CC1	69652516	LZAWBBCBCJLGCZ-MRXNPFEDSA-N	319.449	0.734	0	40	DCAB	
COc1ccc(OC)c([C@H]2C=C(C(=O)O)Nc3nnnn32)c1	4942705	AEAUHKCPAGUVON-SNVBAGLBSA-N	303.278	0.674	0	40	DCAB	
O[C@H](CN[C@@H]1CCc2ncnn2C1)COc1ccc(F)cc1	69876526	UFJPMQIAPNNYMX-CHWSQXEVSA-N	306.341	0.762	0	40	DCAB	
C[C@H](O)CN1CCN(C[C@H](O)c2ccc(F)cc2F)CC1	71877156	ZVPQBHUFLXQWOG-NHYWBVRUSA-N	300.349	0.997	0	40	DCAB	
CC[C@]1(C)NC(=O)N(CC(=O)N[C@H]2CCc3nccn3C2)C1=O	97198260	HNDPZBCLRNXFEV-BONVTDFDSA-N	319.365	0.035	0	40	DCAB	
O=C(c1cn(-c2ccc(F)cc2)nn1)N1CCCS1(=O)=O	72313372	QXRLWRUUOIPGEH-UHFFFAOYSA-N	310.310	0.582	0	40	DCAB	
CN(C)c1ccc(CNc2ncnc3c2cnn3CCO)cn1	97200366	DADGFEXEKAVMIN-UHFFFAOYSA-N	313.365	0.892	0	40	DCAB	
O=C1CC[C@H](C(=O)NCc2ccccc2CN2CCOCC2)N1	72748257	NQYSIRQFVNPKBD-OAHLLOKOSA-N	317.389	0.414	0	40	DCAB	
O=C(O)[C@H]1CCCN(C(=O)Cn2ncc(=O)c3ccccc32)C1	78307597	DCOAWIYXHYJILR-NSHDSACASA-N	315.329	0.720	0	40	DCAB	
COCCNS(=O)(=O)c1cc(C(=O)O)ccc1NC1CC1	217464681	MQSYNHUTENJCJC-UHFFFAOYSA-N	314.363	0.884	0	40	DCAB	
CN(Cc1ccco1)C(=O)CN1CCN(c2ncccn2)CC1	32774719	MTLDWOTWYQKSRG-UHFFFAOYSA-N	315.377	0.850	0	40	DCAB	
CCOC(=O)c1csc(NC(=O)Cn2cnc(C)cc2=O)n1	36703723	OOYPAXXLWGZJEF-UHFFFAOYSA-N	322.346	0.824	0	40	DCAB	
C[C@H]1CC(=O)Nc2c1c(NC(=O)c1ccc(=O)[nH]c1)nn2C	42380652	KFYINXHFIIMUPF-ZETCQYMHSA-N	301.306	0.806	0	40	DCAB	
Cc1ccc(O[C@H]2CCN(C(=O)c3cccn(C)c3=O)C2)nn1	225421276	YOBOQVLRLISAEE-LBPRGKRZSA-N	314.345	0.777	0	40	DCAB	
Cc1nn(C)c(C)c1NC(=O)C(=O)NCCn1nccc1C	40267527	JZCWLBDCJXSCHH-UHFFFAOYSA-N	304.354	0.297	0	40	DCAB	
C[C@@H]1CCNC(=O)[C@@H]1NC(=O)NCCc1cn2ccccc2n1	193750069	UFQVSLHBXXBUJF-BXUZGUMPSA-N	315.377	0.701	0	40	DCAB	
Cc1cc(C(=O)NC[C@@]2(O)CCCN(c3ncccn3)C2)no1	257289580	PZHDCGQOMJHLBY-HNNXBMFYSA-N	317.349	0.534	0	40	DCAB	
CNC(=O)[C@]1(C)CN(C(=O)COc2ccc(F)cc2)CCO1	257235403	GXROVYZRWCTGTL-HNNXBMFYSA-N	310.325	0.568	0	40	DCAB	
Cn1ccnc1CNC(=O)c1cncc(C2CCNCC2)n1	257228728	FUZZXDKDNKHULS-UHFFFAOYSA-N	300.366	0.607	0	40	DCAB	
Cc1nc(O)cc([C@H]2CN(C(=O)c3cn(C)nc3C)CCO2)n1	257263297	LPDZUFZIWYRGHM-CYBMUJFWSA-N	317.349	0.746	0	40	DCAB	
Cc1cc(C)n(CC(=O)N2CC[C@@](O)(CN3CCCC3)C2)n1	257277153	NWQLBVFOGGZNKV-MRXNPFEDSA-N	306.410	0.559	0	40	DCAB	
Cc1c[nH]c([C@@H]2CN(S(=O)(=O)N3CCCC3)CCO2)n1	257211048	BXIDSPJHILSUPR-NSHDSACASA-N	300.384	0.432	0	40	DCAB	
CC(C)n1nccc1CN1CCN(C)C[C@H](C(=O)N(C)C)C1	257225278	FFOMPIXBONROSB-AWEZNQCLSA-N	307.442	0.916	0	40	DCAB	
Cc1ccc(C(=O)N[C@@H]2CC[C@@H](N3CCOCC3)[C@@H]2O)cn1	257331842	XUMHHYOZQFPKSK-RBSFLKMASA-N	305.378	0.344	0	40	DCAB	
CNC(=O)[C@@H]1CN(c2ccncn2)CCN(C2CCOCC2)C1	257317756	VKZPGIZLKYJNTD-ZDUSSCGKSA-N	319.409	0.140	0	40	DCAB	
Cc1nnsc1C(=O)NCCN1C(=O)c2cccnc2C1=O	390830787	NLIKNIKIKOAGKG-UHFFFAOYSA-N	317.330	0.268	0	40	DCAB	
COc1ccc2[nH]cc(NC(=O)N3CCOCC3)c(=O)c2n1	72347425	QZLYOMRTKFMFRK-UHFFFAOYSA-N	304.306	0.796	0	40	DCAB	
CNC(=O)[C@H](C)CN(C)c1cnn(C)c(=O)c1Br	97011585	SWYPQAZZQNBVGD-SSDOTTSWSA-N	317.187	0.361	0	40	DCAB	
Cc1nsc(N2CCO[C@H](C(=O)N3CCSCC3)C2)n1	1888834336	JLSYCAOCONSYHI-JTQLQIEISA-N	314.436	0.627	0	40	DCAB	
CCc1cnc(OC2CCN(C(=O)c3cn(C)nn3)CC2)nc1	1776001908	RJFRWQNXFHEFTP-UHFFFAOYSA-N	316.365	0.851	0	40	DCAB	
COc1cc(N2CCN(C(=O)[C@H]3CCCCO3)CC2=O)ccn1	1776007963	PJARJGGYUYRUBL-CYBMUJFWSA-N	319.361	0.835	0	40	DCAB	
CCOC(=O)C(=O)Nc1cc(C)nn1-c1nc(C)cc(=O)[nH]1	7418730	KTLOHGOCCIXNQH-UHFFFAOYSA-N	305.294	0.074	0	40	DCAB	
OC[C@H]1O[C@@H](Oc2ccc3ccccc3c2)[C@@H](O)[C@@H](O)[C@@H]1O	11582490	MWHKPYATGMFFPI-RBGFHDKUSA-N	306.314	0.019	0	40	DCAB	in-vitro
Cc1cc(NC(=O)COC(=O)[C@H]2[C@@H]3C[C@H]4OC(=O)[C@H]2[C@H]4C3)no1	100646880	WWQCLVLBDLKRQQ-PBZVATCTSA-N	320.301	0.662	0	40	DCAB	
CCN(CC(=O)NC)C(=O)CCN1C(=O)COc2ccccc21	40539464	TWRQVBSMCJTWOB-UHFFFAOYSA-N	319.361	0.397	0	40	DCAB	
C[C@]12C[C@H](c3ccccc3O1)[C@@H](C(=O)N1CCOCC1)C(=O)N2	4029591	DZOGEVYEXFQKMC-SUYBPPKGSA-N	316.357	0.874	0	40	DCAB	biogenic
CC(=O)O[C@@H]1[C@H]([C@@H]2COC(C)(C)O2)O[C@H]2OC(C)(C)O[C@@H]21	4529582	QZKDRLZSJSWQPS-HGCLJGPKSA-N	302.323	0.946	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(Cn2cccn2)cc1	10230771	QIIKOLFGIOEMKS-CQSZACIVSA-N	319.386	0.848	0	40	DCAB	
COCC(=O)N1CCN(c2ncc(C(N)=O)cc2Cl)CC1	71816326	NOKJUWZRJCLWHD-UHFFFAOYSA-N	312.757	0.129	0	40	DCAB	
CC(=O)N1CCCN(C(=O)c2cnn(-c3ccccc3)n2)CC1	53356187	UUQDWNMFKAMUBS-UHFFFAOYSA-N	313.361	0.962	0	40	DCAB	
C[C@@H](O)CN1CCN(C[C@@H](O)c2ccc(F)c(F)c2)CC1	75132673	RIWIPHOBLFLESQ-IAQYHMDHSA-N	300.349	0.997	0	40	DCAB	
CC(C)CS(=O)(=O)CC(=O)N1C[C@@H](C(N)=O)CC[C@H]1C	71829536	PQQKSSOGWHDONR-MNOVXSKESA-N	304.412	0.170	0	40	DCAB	
C[C@]12CCC(=O)N1[C@H](C(=O)OCCNc1ncccn1)CS2	69590844	YOJJOUMKRQSUOK-HZMBPMFUSA-N	322.390	0.886	0	40	DCAB	
C[C@@H]1c2ccsc2CCN1C(=O)Cn1ccc(=O)[nH]c1=O	25382194	YKAKLBISDRMGPC-SECBINFHSA-N	305.359	0.744	0	40	DCAB	
NC(=O)CCN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	25426748	HYELSROIZDFATA-NTUHNPAUSA-N	323.418	0.480	0	40	DCAB	
O=C(Cn1nnc2ccccc21)OCC(=O)N1CCCCC1	3306148	BXIHSUMVVLHXDR-UHFFFAOYSA-N	302.334	0.987	0	40	DCAB	
COCCn1c(N2CCC[C@H](C)C2)nc2c1c(=O)[nH]c(=O)n2C	1863044	XBMHTMUTTNWHGK-JTQLQIEISA-N	321.381	0.306	0	40	DCAB	
C[C@H]1CCC[C@@H](C)N1C(=O)CN1C(=O)NC2(CCOCC2)C1=O	57947569	WNOXVIXMLLDRLJ-TXEJJXNPSA-N	323.393	0.877	0	40	DCAB	
COc1ccccc1NC(=O)C1CCN(S(N)(=O)=O)CC1	44908227	SKOGQWSOHMMDDI-UHFFFAOYSA-N	313.379	0.549	0	40	DCAB	
CCN(C[C@H]1CCOC1)C(=O)NC[C@@H]1CCS(=O)(=O)C1	48286915	LGJDWFUWUINSOV-NWDGAFQWSA-N	304.412	0.489	0	40	DCAB	
O=C(COC(=O)C1=COCCO1)NCc1ccc2c(c1)OCO2	3463660	PUFGFSUBAVZCEA-UHFFFAOYSA-N	321.285	0.463	0	40	DCAB	
C[C@@H](SCc1ccccc1)C(=O)NCCNS(C)(=O)=O	48544911	IQKVRPINQKVUCJ-LLVKDONJSA-N	316.448	0.974	0	40	DCAB	
Cn1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(=O)n(C)c(=O)nc1-2	7720133	CJPUDSODEGDPEG-UHFFFAOYSA-N	313.273	0.554	0	40	DCAB	
CNC(=O)NC(=O)[C@@H](C)N(C)CC(=O)Nc1cccc(F)c1	8093638	ZMJZKWWJKOSCLH-SECBINFHSA-N	310.329	0.540	0	40	DCAB	
CCCn1c(Br)nc2c(=O)n(C)c(=O)n(C)c21	16627747	WBAIQQIIYRIFEH-UHFFFAOYSA-N	301.144	0.606	0	40	DCAB	
Cc1nn(C)c(C)c1NC(=O)c1cnc2n(c1=O)CCS2	8678638	VXARNOFJXGLRJE-UHFFFAOYSA-N	305.363	0.952	0	40	DCAB	
O=C(O)[C@H]1CN(C(=O)[C@@H]2Cc3cc(Cl)ccc3O2)CCO1	49864863	MZUAOWANJQIGBZ-NWDGAFQWSA-N	311.721	0.956	0	40	DCAB	
C[C@H](O)CN1CCN(C[C@@H](O)c2cc(F)ccc2F)CC1	70036381	NZGGYERQOISOST-XHDPSFHLSA-N	300.349	0.997	0	40	DCAB	
COC(=O)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1	14193014	MBHMLZWODJGKCG-UHFFFAOYSA-N	312.391	0.474	0	40	DCAB	
CCOCCN1CCN(CC(=O)Nc2nnc(C)s2)CC1	69627495	AJYXKUKGFOAMBV-UHFFFAOYSA-N	313.427	0.439	0	40	DCAB	
Cc1cccc(NC(=O)CN(C)C(=O)C2=NN(C)C(=O)CC2)n1	69654546	WOHCOAFROFQMJR-UHFFFAOYSA-N	317.349	0.395	0	40	DCAB	
CCNS(=O)(=O)[C@H]1CCN(C(=O)c2cccc3cn[nH]c23)C1	92771386	PCEABROHMYMVSM-NSHDSACASA-N	322.390	0.717	0	40	DCAB	
C[C@@H]1CCCN(c2ccc(C(=O)N3CCNC(=O)C3)cn2)C1	71902366	XGJYRBLVZXQRRO-GFCCVEGCSA-N	302.378	0.890	0	40	DCAB	
Cc1nsc(N2CCCN(CC(=O)NCC3CC3)CC2)n1	75967711	FGQZPBNEHTXHFG-UHFFFAOYSA-N	309.439	0.885	0	40	DCAB	
Cc1cc(NC(=O)CN2CCO[C@@H](c3nc(C)n[nH]3)C2)on1	76048466	UPBMUYBCQFFSAZ-SNVBAGLBSA-N	306.326	0.422	0	40	DCAB	
CN(C)c1ncccc1C(=O)N1CCN([C@@H]2CCC[C@@H]2O)CC1	72269156	WLWSVVMSARVGGI-CABCVRRESA-N	318.421	0.819	0	40	DCAB	
Cc1nc2n(n1)C[C@H](NC[C@H](O)COC[C@@H]1CCCO1)CC2	72254070	NDUGJWXFBFAQOW-RDBSUJKOSA-N	310.398	0.047	0	40	DCAB	
NS(=O)(=O)c1cnc(N[C@@H](CO)Cc2ccccc2)s1	78850425	OYFKPCZEDCYFCD-SNVBAGLBSA-N	313.404	0.806	0	40	DCAB	
CCCCn1nnnc1CN1CCc2ncnc(OC)c2C1	97202062	FZZJNEOXFSRNCD-UHFFFAOYSA-N	303.370	0.830	0	40	DCAB	
CC[C@H]1CN(C(=O)CCCn2cncn2)C[C@@H]1N1CCOCC1	84735808	MRAXWXQXBXPZCA-GJZGRUSLSA-N	321.425	0.628	0	40	DCAB	
CC(=O)N1CCc2ccccc2[C@H]1CC(=O)N(C)CC(N)=O	95949386	SOYKMJXCROHHPU-CQSZACIVSA-N	303.362	0.466	0	40	DCAB	
CCOC(=O)[C@@]1(N)[C@H](c2ccc(F)cc2)[C@@H]1S(C)(=O)=O	218435124	RSPYTXSSTGQENQ-NTZNESFSSA-N	301.339	0.597	0	40	DCAB	
Cc1nc(CCC(=O)O)cc([C@H]2CCCN2S(C)(=O)=O)n1	72343989	DSXYSOHYKDPIOD-GFCCVEGCSA-N	313.379	0.899	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(N)C(=O)O	218148121	WGLFXCDUCVCZJN-WZRBSPASSA-N	313.331	0.098	0	40	DCAB	
COc1ccc(C)cc1NC(=O)C(=O)NCC1(O)CCOCC1	70639009	SOSBZKBKGFAATA-UHFFFAOYSA-N	322.361	0.600	0	40	DCAB	
CCN1CCN([C@@H]2CC(=O)N(c3cccc(OC)c3)C2=O)CC1	36633899	DCWHRTDIXPHZGK-OAHLLOKOSA-N	317.389	0.965	0	40	DCAB	
CC(C)c1noc([C@H]2CCCCN2C(=O)Cn2cnnn2)n1	40714912	ZMZWVVXNSQJQIY-SNVBAGLBSA-N	305.342	0.933	0	40	DCAB	
C[C@H](C1CC1)N(C)S(=O)(=O)NCc1nnc2ccccn12	88767928	QPWXOFPDRHZEQX-SNVBAGLBSA-N	309.395	0.794	0	40	DCAB	
O=C(CO)N1CC[C@@]2(C1)C(=O)N(CC1CC1)c1ccccc12	96080465	BBJOVHWFCIGTHZ-KRWDZBQOSA-N	300.358	0.906	0	40	DCAB	
CNC(=O)CO[C@@H]1COC2(CCN(c3cnccn3)CC2)C1	96220474	WTIBZPGVSFZCLW-LBPRGKRZSA-N	306.366	0.367	0	40	DCAB	
CC(C)NC(=O)N[C@H]1CO[C@@H](CN2CCC(F)(F)CC2)[C@@H]1O	514289109	TTWAZGTYBFQAMK-SDDRHHMPSA-N	321.368	0.553	0	40	DCAB	biogenic,in-vitro
CCCn1nc(C)c(C(=O)N2CCO[C@](C)(C(N)=O)C2)c1C	257321082	WAACGCLTSTWVGQ-HNNXBMFYSA-N	308.382	0.626	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)[C@@H]1[C@H]2CCC[C@H]21	252486716	MLONPSOHYVWXDL-WUHRBBMRSA-N	300.424	0.963	0	40	DCAB	
COC[C@@H](C)NC(=O)N1CCN(C(=O)c2cccc(O)c2)CC1	71185335	NCFKIIAREKGSHV-GFCCVEGCSA-N	321.377	0.895	0	40	DCAB	
CNc1cnc(C[C@H]2COCCN(Cc3noc(C)n3)C2)cn1	72388219	VYZDGBZAKWLMLT-GFCCVEGCSA-N	318.381	0.901	0	40	DCAB	
C[C@@H](CS(C)(=O)=O)NC(=O)N1CCN(C2CCCC2)CC1	72682059	WDVQMAHGXWDYSZ-LBPRGKRZSA-N	317.455	0.689	0	40	DCAB	
O=C(c1cnc2ccc(Br)cn2c1=O)N1CC(O)C1	97228386	GURBOSCNLMLMIG-UHFFFAOYSA-N	324.134	0.274	0	40	DCAB	
CC(=O)N[C@@H]1C(O)=C2O[C@@H](c3ccccc3)OC[C@H]2O[C@@H]1O	1560404626	WXFOXDIESQZYBU-FIXIBIHLSA-N	307.302	0.724	0	40	DCAB	
Cn1ccnc1C1(O)C[C@@H]2CC[C@H](C1)N2C(=O)[C@@H]1CCCO1	12114558	CDUVAHHUCGSTCL-IVMGVGPUSA-N	305.378	0.940	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)N[C@@H](C)[C@@H]2CCCO2)o1	27907426	IPUYFUNCGLMOER-IUCAKERBSA-N	302.352	0.485	0	40	DCAB	
O=C(NCC1CC1)[C@@H]1CN(C(=O)c2cc[nH]n2)C[C@H]2OCC[C@H]21	1565549249	OQEUOAGHFFWKHI-OUCADQQQSA-N	318.377	0.413	0	40	DCAB	
Cc1ncn(CC(=O)NCc2cc(C3CC3)ncn2)c(=O)c1C	585360842	BXJMZGUMKKUTFC-UHFFFAOYSA-N	313.361	0.844	0	40	DCAB	
O=C(NCc1nc(-c2cc[nH]c(=O)c2)no1)c1ccc(=O)[nH]c1	225800605	DMMOARVKYHWZQL-UHFFFAOYSA-N	313.273	0.043	0	40	DCAB	
O=C(NCc1ccco1)NC[C@H]([C@@H]1CCOC1)N1CCOCC1	40490217	OPODGMPMPLKBQK-UKRRQHHQSA-N	323.393	0.816	0	40	DCAB	
C[C@@H](C(=O)NCc1ccnc(N2CCOCC2)c1)n1cccn1	45522710	VOAKCUZBRBXQAF-ZDUSSCGKSA-N	315.377	0.992	0	40	DCAB	
CCn1ccnc1CN1CCN(CCn2ccccc2=O)CC1	69454715	PAKNXWZBHYFNAJ-UHFFFAOYSA-N	315.421	0.883	0	40	DCAB	
CCOc1ccc2c(c1)C(=O)C(=O)N2CCN1CCOCC1	20588967	ZJTCKHXEYZDCAM-UHFFFAOYSA-N	304.346	0.947	0	40	DCAB	
C[C@@H](OC(=O)CCc1nc(=O)c2ccccc2n1C)C(N)=O	7784688	KLQPITAVVMPDSI-SECBINFHSA-N	303.318	0.283	0	40	DCAB	
CCOCCCNC(=O)c1c(O)nc2cc(C)ccn2c1=O	9830163	YCKXCUBSLPGPLL-UHFFFAOYSA-N	305.334	0.865	0	40	DCAB	
COc1cccc(C(N)=O)c1OCC(=O)NC(=O)NC(C)C	32958239	UXQGHIPCJWVSRF-UHFFFAOYSA-N	309.322	0.407	0	40	DCAB	
Cc1nc2n(n1)CCC[C@@H]2NS(=O)(=O)C[C@@H]1CCCCO1	81073385	NMTWBYDDDKLVOG-RYUDHWBXSA-N	314.411	0.910	0	40	DCAB	
CCc1nnc2n1CCN(C(=O)[C@H](C)OC[C@@H]1CCCO1)C2	69485226	JNAAELHIZMEKNO-RYUDHWBXSA-N	308.382	0.767	0	40	DCAB	
C[C@@H]1CN(C2CCN(c3ccc4nnnn4n3)CC2)CCO1	71821709	SSOLORVUSYJONZ-LLVKDONJSA-N	303.370	0.209	0	40	DCAB	
CN(Cc1cnn(C)c1)C(=O)c1cccnc1N1CCOCC1	24479258	TWZOYELENIELKK-UHFFFAOYSA-N	315.377	0.924	0	40	DCAB	
O=C1CC[C@@H](C(=O)N2CCN(Cc3cccs3)CC2)CN1	47750124	DWDIHOZSYUKQRM-GFCCVEGCSA-N	307.419	0.919	0	40	DCAB	
CN(C)C(=O)[C@H]1CCCN(c2nnnn2-c2ccccc2)C1	58296174	JXYZNCAYDQUFNH-LBPRGKRZSA-N	300.366	0.967	0	40	DCAB	
Cc1noc(CS(=O)(=O)CC(=O)N2C[C@@H](C)C[C@H](C)C2)n1	44938346	BKMCXGNEBNCFLP-UWVGGRQHSA-N	315.395	0.797	0	40	DCAB	
CC(C)(C)C(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)O	2269419	GWLWMMHPHXGQBP-GFCCVEGCSA-N	306.362	0.961	0	40	DCAB	
CCS(=O)(=O)CC(=O)Nc1cc(C(F)(F)F)c[nH]c1=O	48914730	HMWHVFKYNDCVBE-UHFFFAOYSA-N	312.269	0.767	0	40	DCAB	
O=C(CN1CCCC1)N1CCN(S(=O)(=O)c2ccccc2)C1	6061814	BFYOEAADTUTXEW-UHFFFAOYSA-N	323.418	0.573	0	40	DCAB	
C[C@H]1CN(CCNC(=O)NCCCn2ccnc2)C[C@H](C)O1	65452702	BFFLQNKFNRJBKM-KBPBESRZSA-N	309.414	0.682	0	40	DCAB	
CCNC(=O)N1C[C@@H]2OCC(=O)N(Cc3ccc(F)cc3)[C@@H]2C1	67897559	RWRVWCCBHZOEOF-KGLIPLIRSA-N	321.352	0.967	0	40	DCAB	biogenic,in-vitro
CCN1CCN(C[C@H](C)CNC(=O)NC[C@@H]2CCCO2)CC1	71920297	HSPFMSDZQGOZIA-CABCVRRESA-N	312.458	0.738	0	40	DCAB	
CS(=O)(=O)NCCCNC(=O)c1cc2c(s1)CCC2	83987535	WTTPOLXPABGQDD-UHFFFAOYSA-N	302.421	0.906	0	40	DCAB	
CC1(C)C(=O)NCCN1C(=O)c1ccc(S(C)(=O)=O)cc1	21009658	XGDYSVROPFDOAG-UHFFFAOYSA-N	310.375	0.441	0	40	DCAB	
CC(=O)N1CCC(NC(=O)NCc2nnc3ccccn23)CC1	89930486	MVJOAAGSNUAHAV-UHFFFAOYSA-N	316.365	0.539	0	40	DCAB	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)N2CCC(NC(N)=O)CC2)C1	72313111	KAAWWFOGJUJYCT-PHIMTYICSA-N	318.443	0.342	0	40	DCAB	
CCCc1n[nH]c([C@@H]2CN(CCN3CCCC3=O)CCO2)n1	76049407	PGPKASNHJXNUSJ-LBPRGKRZSA-N	307.398	0.753	0	40	DCAB	
NC(=O)[C@@H]1CN(C(=O)[C@@H]2C[C@]23CCc2ccccc23)CCO1	95404179	JKZUILKYAJJVTR-ZQIUZPCESA-N	300.358	0.603	0	40	DCAB	
CCN1C(=O)N[C@@](C)([C@@H]2CCCN(Cc3nc(C)no3)C2)C1=O	95402599	RVSYQCZIHRHXAU-ABAIWWIYSA-N	321.381	0.920	0	40	DCAB	
CCc1n[nH]c([C@H]2CN(C(=O)[C@@H]3CCN(C)C(=O)C3)CCO2)n1	89289711	FTKHPXJUPDRHAI-GHMZBOCLSA-N	321.381	0.135	0	40	DCAB	
CS(=O)(=O)CCC(=O)N[C@H]1CCN(CC2CCCC2)C1	75200456	LDRVMZGPYUMUHP-ZDUSSCGKSA-N	302.440	0.802	0	40	DCAB	
CCNC(=O)[C@H](C)NS(=O)(=O)CCOCC1CCCC1	416377908	XYHKPMZIQRKHFU-NSHDSACASA-N	306.428	0.637	0	40	DCAB	
COc1cccc2c1CC[C@]2(N)C(=O)NCc1cnnn1C	1579291551	LKKUXLZFEWLZBE-OAHLLOKOSA-N	301.350	0.240	0	40	DCAB	
Cc1cnc2n(c1=O)C[C@@H](C(=O)NCc1ccccn1)CS2	85473672	WEQJKUHKVKXEIB-LLVKDONJSA-N	316.386	0.985	0	40	DCAB	
Cn1cnc(S(=O)(=O)NCC[C@H](O)c2cccs2)c1	96025963	HKENDJLYYUPDEF-VIFPVBQESA-N	301.393	0.884	0	40	DCAB	
CN(C)c1cc(NC[C@H]2CC[C@]3(CNCCOC3)O2)ncn1	96160692	OBCPOJDJEPOULR-IUODEOHRSA-N	307.398	0.492	0	40	DCAB	
Cc1ccn(CC(=O)NC[C@H]2CN(CC(C)C)CCO2)c(=O)c1	96455275	BGOCARABDFFGFV-HNNXBMFYSA-N	321.421	0.630	0	40	DCAB	
COCCN1CCO[C@H]2CCN(C(=O)c3ccc[nH]3)CC[C@@H]21	96082199	HSGYAVCDYYRATL-GJZGRUSLSA-N	307.394	0.967	0	40	DCAB	
CNS(=O)(=O)CC(=O)N[C@H](C)Cc1c(F)cccc1F	95409329	BPOUMLJWAIAHMI-MRVPVSSYSA-N	306.334	0.561	0	40	DCAB	
CCN1C[C@]2(COCCN(Cc3cccc(C)n3)C2)OCC1=O	96241201	QEMOUUDQESCUDB-QGZVFWFLSA-N	319.405	0.840	0	40	DCAB	
CC(=O)N1[C@H]2CCN(C(=O)c3ncccn3)C[C@@H]2C[C@]1(C)CO	257217624	CZUSKTPODZCNBO-HEHGZKQESA-N	318.377	0.311	0	40	DCAB	
CN1CCN(C(=O)CCc2ccccc2)[C@@H](C(=O)N(C)C)C1	257241874	HZZQPLOWKITOCT-OAHLLOKOSA-N	303.406	0.850	0	40	DCAB	
O=C(N1C[C@H](N2CCOCC2)[C@@H]2OCCC[C@@H]21)C1(F)CCC1	585108404	BUONKSSYYISASL-MELADBBJSA-N	312.385	0.969	0	40	DCAB	
CNC(=O)C[C@@H]1CN(C(=O)c2ccc(N(C)C)nc2)C[C@@H]1OC	585278190	MWPULALPXYZXSY-OLZOCXBDSA-N	320.393	0.371	0	40	DCAB	
CC(=O)N[C@H]1CCCN(S(=O)(=O)c2c(C)noc2C)C1	48671757	NNOGAFXZOZJXNM-NSHDSACASA-N	301.368	0.581	0	40	DCAB	
CN1CCN(C(=O)Cn2nc(-c3cccs3)oc2=O)CC1	55169282	VLZPTCAONQEOLC-UHFFFAOYSA-N	308.363	0.339	0	40	DCAB	
COCCNC(=O)[C@H](C)n1nc(-c2ccco2)cc(N)c1=O	12181429	PFIOMKAJBQWUIV-VIFPVBQESA-N	306.322	0.409	0	40	DCAB	
CC(C)N1CCO[C@@H]2CN(C(=O)c3cccc(=O)n3C)C[C@H]21	1565550851	GUTOWIZGBFGSQG-ZIAGYGMSSA-N	305.378	0.319	0	40	DCAB	
O=C(NCC1CC1)[C@H]1C[C@@H]2[C@@H](CCN2C(=O)[C@H]2[C@H]3COC[C@H]32)O1	1565548423	BXHFDXUGXNLSRV-RBTXIFOQSA-N	320.389	0.163	0	40	DCAB	
CC[C@H](Sc1ccnc2c1c(=O)n(C)c(=O)n2C)C(=O)OC	4942227	VWTVUXVLEZWMRD-QMMMGPOBSA-N	323.374	0.676	0	40	DCAB	
O=C(OCC(O)COC(=O)c1cccnc1)c1cccnc1	1714962	JJNXDCRFOWYTQL-UHFFFAOYSA-N	302.286	0.851	0	40	DCAB	
C[C@H](O)CN(C[C@H](C)O)S(=O)(=O)c1cccc(C(=O)O)c1	1760462	PEXQYICVGWLGEL-UWVGGRQHSA-N	317.363	0.137	0	40	DCAB	
Cc1ccc(C(=O)N2CCC[C@@H](CNS(C)(=O)=O)C2)o1	40542758	UMSSBQXNDGLFMC-NSHDSACASA-N	300.380	0.989	0	40	DCAB	
CCN1CCC[C@@H]1CNc1c(NCCCN(C)C)c(=O)c1=O	101687156	ANERIDNGZRGAPZ-GFCCVEGCSA-N	308.426	0.542	0	40	DCAB	
CCN1CCN(C2CCN(CCCS(C)(=O)=O)CC2)C1=O	69848450	IWXVYGALAKYRAY-UHFFFAOYSA-N	317.455	0.643	0	40	DCAB	
Cn1c(=O)ccn(CC(=O)N(Cc2ccco2)C2CC2)c1=O	33166976	OVUMZRXSCZLNMP-UHFFFAOYSA-N	303.318	0.331	0	40	DCAB	
Cc1cc(NC(=O)N2CCC[C@@H](NS(C)(=O)=O)C2)no1	41648697	OKLNHABOPJIVAB-SECBINFHSA-N	302.356	0.529	0	40	DCAB	
O=C1C[C@H](C(=O)O)c2c(n(Cc3ccccc3)c(=O)[nH]c2=O)N1	100006602	BMVBZABWVXXYSE-VIFPVBQESA-N	315.285	0.095	0	40	DCAB	
Cc1noc([C@@H]2CCCN([C@@H](C)C(=O)N3CCOCC3)C2)n1	54677346	VSLXECMFJVIODN-WCQYABFASA-N	308.382	0.805	0	40	DCAB	
CN(Cc1cnn(C)c1)C(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O	24471695	NLIWOQVRXCFMNT-STQMWFEESA-N	318.377	0.554	0	40	DCAB	
O=C(NC[C@@H]1COCCO1)[C@@H]1CC(c2cccc(F)c2)=NO1	55846877	BLYUKWUYCWZASA-OCCSQVGLSA-N	308.309	0.850	0	40	DCAB	
COc1cccc(N2CCN([C@@H](C)C(=O)NC(N)=O)CC2)c1	57358881	BYCKQWMIKNKSOH-NSHDSACASA-N	306.366	0.401	0	40	DCAB	
C[C@H]1CN(CCOc2ccc(S(N)(=O)=O)cc2)[C@@H](C)CO1	27646820	VXAHUUUEDGPKPC-RYUDHWBXSA-N	314.407	0.822	0	40	DCAB	
COCCN(CC(N)=O)S(=O)(=O)c1ccc(C)cc1C	58405993	NHNXGBDRDUNKLU-UHFFFAOYSA-N	300.380	0.426	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1cccc(Cn2cccn2)c1	28575302	HGZZNIYVQBRLKK-CQSZACIVSA-N	319.386	0.848	0	40	DCAB	
O=C(COC(=O)C1=NNC(=O)CC1)NCCc1ccccc1	4349260	UZFRJOIBDOFLFB-UHFFFAOYSA-N	303.318	0.155	0	40	DCAB	
Cc1cc(=O)nc2sc(N3CCN(C(=O)C4CC4)CC3)nn12	69370695	SVMAQZYLIYQIMJ-UHFFFAOYSA-N	319.390	0.518	0	40	DCAB	
CCOc1cc(C)nc(N2CCN(C(=O)c3cnc[nH]3)CC2)n1	69564907	NPXIDEYAMNIVML-UHFFFAOYSA-N	316.365	0.869	0	40	DCAB	
C[C@@H](O)CN1CCN(CC(=O)NCc2ccccc2F)CC1	69652568	YZBSBLDQJFFDEU-CYBMUJFWSA-N	309.385	0.440	0	40	DCAB	
COc1cc(C)nc(N2CCN(C(=O)c3cc[nH]n3)CC2)n1	69920329	XEHQTUMZLBGJQH-UHFFFAOYSA-N	302.338	0.479	0	40	DCAB	
CN(C)C(=O)CN1CCCN(Cc2nc(C(C)(C)C)no2)CC1	71184992	SWIMZYOTVNTMGS-UHFFFAOYSA-N	323.441	0.963	0	40	DCAB	
CC(C)N1C(=O)N[C@@]2(CCN(CCc3cnn(C)c3)C2)C1=O	84597379	HILOXQOBMBCUBI-OAHLLOKOSA-N	305.382	0.367	0	40	DCAB	
CN1CCO[C@H](CN(C(=O)[C@@H]2CCOC2)c2nccs2)C1	95402119	LMTREDNPAVMVGJ-NEPJUHHUSA-N	311.407	0.843	0	40	DCAB	
Cc1n[nH]c([C@H]2CN(C(=O)[C@H](C)Oc3cccnc3)CCO2)n1	76045665	SORGCCZIRXDEAQ-GXFFZTMASA-N	317.349	0.876	0	40	DCAB	
CNC(=O)[C@@H](NC(=O)Nc1ccc(=O)n(C)c1)c1ccccc1	95955732	HHVHPWOWHNPUQP-AWEZNQCLSA-N	314.345	0.994	0	40	DCAB	
O=C1[C@@H]2[C@H]3C=C[C@@](C4OCCO4)(O3)[C@@H]2C(=O)N1c1ccccc1	409306225	PHUVQVQMYVZZOM-KOFHJDLBSA-N	313.309	0.873	0	40	DCAB	
Cn1c(=O)[nH]c(=O)c2c1nc(NN)n2C/C=C/c1ccccc1	62720525	LREBFIQZTQWPPL-VMPITWQZSA-N	312.333	0.422	0	40	DCAB	
CS(=O)(=O)c1c[nH]nc1[C@H]1CCCN(c2ncccn2)C1	72380902	QXNMRVWMTUSALP-JTQLQIEISA-N	307.379	0.987	0	40	DCAB	
O=S(=O)(N1CCOCC1)N1CCC(c2cnccn2)CC1	72363995	TXTFBXXAAPHLGA-UHFFFAOYSA-N	312.395	0.233	0	40	DCAB	
COCC1(O)CN(C(=O)[C@]2(c3ccccc3)CCC(=O)NC2)C1	570652842	VATYVXJUDJUUNV-QGZVFWFLSA-N	318.373	0.054	0	40	DCAB	
CN(C)CCOCc1ncn2c1CN(S(C)(=O)=O)CCC2	96085055	LTSGRISSRATLPN-UHFFFAOYSA-N	316.427	0.127	0	40	DCAB	
CN(C)C(=O)N1CCO[C@@]2(CCCN(c3cnccn3)C2)C1	96049180	NLANXXZXOPDUTI-OAHLLOKOSA-N	305.382	0.829	0	40	DCAB	
CC(C)CNC(=O)[C@H]1C[C@@H]2CN(S(=O)(=O)C3CC3)C[C@H]1O2	96083594	YHUKIBFKFXPBPR-KGYLQXTDSA-N	316.423	0.340	0	40	DCAB	
COc1ccccc1CCC(=O)N1CCN(C)[C@@H](C(N)=O)C1	257253595	JZNCNTHKSOOKRG-CYBMUJFWSA-N	305.378	0.256	0	40	DCAB	
CN(C)S(=O)(=O)N1CCC[C@@H](c2ccc3cn[nH]c3n2)C1	257285251	PGHMURKXZZTIRU-LLVKDONJSA-N	309.395	0.944	0	40	DCAB	
O=C1N(CC2CCCCC2)C[C@@]12CCCN(C[C@@H](O)CO)C2	585099499	OQSRXMOFBBNPDD-WBVHZDCISA-N	310.438	0.844	0	40	DCAB	
Cc1c(C(=O)N2CCN(C)CC2)sc2ncn(C)c(=O)c12	41293384	WTJWOFWAQZDHSZ-UHFFFAOYSA-N	306.391	0.691	0	40	DCAB	
COc1cccc(OCC(=O)N2CCOC[C@H]2CN(C)C)c1	85469944	MMQKRHHEYUYWCP-CYBMUJFWSA-N	308.378	0.863	0	40	DCAB	
CC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@](CO)(O4)[C@@H]3C2=O)c1	12380216	YQBLFXRVZSTXBF-LOUJCGABSA-N	313.309	0.695	0	40	DCAB	
COC(=O)c1ccc2c(c1)[n+](CCOC(C)=O)c(C)n2CCO	17160388	BBHDXHHBXPQCBX-UHFFFAOYSA-N	321.353	0.579	0	40	DCAB	
CCN(CC)CCNC(=O)c1c(O)nc2scc(C)n2c1=O	22852902	GZRXVJKOFONAGA-UHFFFAOYSA-N	324.406	0.842	0	40	DCAB	
CN(C)C(=O)[C@@]1(n2cccn2)CCCN(Cc2cn[nH]c2)C1	2055772495	NOWFLIDUQOGPIP-OAHLLOKOSA-N	302.382	0.686	0	40	DCAB	
CCn1cc(CN2CCC[C@@](C(=O)NC)(n3cccn3)C2)cn1	2055772718	UCNPDAYIPCAVAW-MRXNPFEDSA-N	316.409	0.837	0	40	DCAB	
O=C([C@@H]1CCCN(c2ccc3nccn3n2)C1)N1CCOCC1	2086854694	UYEIDZAYZHNNEM-CYBMUJFWSA-N	315.377	0.805	0	40	DCAB	
CN(C)c1nc(CNC(=O)c2ccsc2)nc(N(C)C)n1	575606216	GNDBZYNGVBYGFM-UHFFFAOYSA-N	306.395	0.995	0	40	DCAB	
COC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2[C@@H]1c1ccncc1	8581642	DKEZNBUOSFVVEK-NSHDSACASA-N	313.313	0.946	0	40	DCAB	
O=C1CCC(=O)N1c1c(F)c(F)nc(N2CCOCC2)c1F	2488757	HUIBXFJJXZBSOU-UHFFFAOYSA-N	315.251	0.989	0	40	DCAB	
COC(=O)C1=NN[C@@H]2C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@@H]12	100775416	WNGPSKSMZMUCIF-ZJUUUORDSA-N	321.720	0.639	0	40	DCAB	
COC(=O)C[C@H]1C(=O)NCCN1C(=O)c1cc2ccccc2o1	31649174	MBIGDVMQIAJZKL-NSHDSACASA-N	316.313	0.937	0	40	DCAB	
O=C(COc1ccccc1C(=O)O)NCCN1CCOCC1	4647582	ZGRPKVRLCVBLLF-UHFFFAOYSA-N	308.334	0.212	0	40	DCAB	
CN(C)CCNc1c(NC[C@@H](c2ccco2)N(C)C)c(=O)c1=O	101699460	MXUGQAGBXQRHLP-NSHDSACASA-N	320.393	0.564	0	40	DCAB	
CC[C@H](CO)NC(=O)c1nn(-c2ccccc2F)nc1CO	21149095	VCUGHZZYFUETKD-SECBINFHSA-N	308.313	0.399	0	40	DCAB	
Cc1ccc2c(O)c(C(=O)NCC(=O)NC(C)C)cnc2n1	32921986	ZNEMECYCDNNQEG-UHFFFAOYSA-N	302.334	0.898	0	40	DCAB	
O=C(Cn1cnnn1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2	52917913	XQKFFYWZERCXLB-GFCCVEGCSA-N	315.333	0.808	0	40	DCAB	
COC1CCN(C(=O)CN2C(=O)N[C@](C)(C3CC3)C2=O)CC1	53885617	HAEXNWPQINBIKD-OAHLLOKOSA-N	309.366	0.344	0	40	DCAB	
O=C(NCCc1cccnc1)NC[C@@H]1CN2CCC[C@H]2CO1	106838834	LLAUBHNATRJRIJ-LSDHHAIUSA-N	304.394	0.787	0	40	DCAB	
COC(=O)c1ccccc1NC(=O)CSc1n[nH]c(N)n1	8205807	POOBTWBAFVOKOP-UHFFFAOYSA-N	307.335	0.904	0	40	DCAB	
CCNS(=O)(=O)[C@H]1CCN(C[C@H](C)Cc2ccnn2C)C1	108178645	LFCDOXOSGOEENP-OCCSQVGLSA-N	314.455	0.612	0	40	DCAB	
CC(Cc1ccc(C(C)(C(=O)O)C(=O)O)cc1)(C(=O)O)C(=O)O	22056964	ZEKFTEFIUIONLO-UHFFFAOYSA-N	324.285	0.832	0	40	DCAB	in-vitro
NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2	10745921	LVXNLWNAOWQYEP-SNVBAGLBSA-N	312.347	0.096	0	40	DCAB	
O=C(Cn1c(=O)[nH]c(=O)c2ccccc21)NCC(F)(F)F	48326605	LYTZXRPAYATHKQ-UHFFFAOYSA-N	301.224	0.368	0	40	DCAB	
CCOc1ccccc1NC(=O)CCn1[nH]c(=O)ccc1=O	12979446	AMHHLDUPRWVQDJ-UHFFFAOYSA-N	303.318	0.964	0	40	DCAB	
CCOC(=O)N1CCC(NC(=O)CNC(=O)c2ccco2)CC1	3646232	DXBIYURETKMPAY-UHFFFAOYSA-N	323.349	0.747	0	40	DCAB	
O=C(COC(=O)C[C@@H]1CCS(=O)(=O)C1)Nc1ccccc1	4392827	ZGGDICLBPRAQLS-NSHDSACASA-N	311.359	0.993	0	40	DCAB	
C[C@@H](CNC(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1CCCC1	65427611	YPTMYIIXMXQETA-RYUDHWBXSA-N	303.428	0.299	0	40	DCAB	
C[C@@H](Sc1nnnn1C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1	14245625	RUMDEFRWPFYLPN-ZCFIWIBFSA-N	319.350	0.499	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CN3CCN(C3)C2)cc1OC	19320274	KIJMNOHDWJYSDE-UHFFFAOYSA-N	313.379	0.198	0	40	DCAB	
CCCS(=O)(=O)CC(=O)N1CCC[C@H]1[C@@H]1CCCN1C	69952008	DQPOPXLRZDIYKQ-STQMWFEESA-N	302.440	0.896	0	40	DCAB	
O=C(Cn1cnnn1)NC[C@H]1CCCN(Cc2ccccc2)C1	67361649	LVJNCIZYMBJUOO-OAHLLOKOSA-N	314.393	0.702	0	40	DCAB	
CNC(=O)NC(=O)[C@H](c1ccccc1)N1CCN(C)C[C@@H]1C	89938906	OPGKQUVANHPCDW-JSGCOSHPSA-N	304.394	0.819	0	40	DCAB	
CNC(=O)[C@H]1CCCN(C(=O)C2(N)Cc3ccccc3C2)C1	97019825	YVSQFZQASMCZDE-AWEZNQCLSA-N	301.390	0.467	0	40	DCAB	
CC[C@H](CO)NC(=O)C(=O)Nc1ccccc1C(=O)NC(C)C	408709357	RFNZMZNVRAQCJV-LLVKDONJSA-N	321.377	0.650	0	40	DCAB	
O=C(CO)N1CCC[C@@H](S(=O)(=O)N2CCc3ccccc32)C1	95999166	JRNYWUWAEAXGQG-CYBMUJFWSA-N	324.402	0.362	0	40	DCAB	
CCOC(=O)[C@]1(CN)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(F)cc1	218536394	CLEKZLFEZSGJQW-OBJOEFQTSA-N	315.366	0.844	0	40	DCAB	
Cc1noc(C)c1CCC(=O)N1CC[C@@H](N2C(=O)COC2=O)C1	225701426	JGRHUVWXXFNFHG-LLVKDONJSA-N	321.333	0.804	0	40	DCAB	
C[C@H](CN1CCOCC1)NC(=O)c1ccc(-n2ccnc2)nc1	47151281	GYRXWSCJOCAXAT-CYBMUJFWSA-N	315.377	0.718	0	40	DCAB	
COC(=O)c1ccc(-c2noc(CNS(C)(=O)=O)n2)cc1	96405345	DWGJBNFKSSQUDM-UHFFFAOYSA-N	311.319	0.572	0	40	DCAB	
CN(C)C(=O)CN1C[C@H]2CCCN(Cc3cnn(C)c3)[C@H]2C1	96054173	VFLKZEOPZUCQIS-CABCVRRESA-N	305.426	0.405	0	40	DCAB	
Cc1cc(C(=O)N2C[C@H]3OC[C@H](c4nnc(C)o4)[C@H]3C2)no1	96216855	RYDJQDPBDPONQD-JFGNBEQYSA-N	304.306	0.929	0	40	DCAB	
O=S(=O)(CCC1CCCCC1)N1CC[C@@H](O)[C@@H](CO)C1	333895965	HYHBZCZZOIOJHX-ZIAGYGMSSA-N	305.440	0.962	0	40	DCAB	
Cc1cc(C(=O)N2CC[C@H](c3[nH]ncc3S(C)(=O)=O)C2)no1	257258400	KTSHVACVLJDXBD-VIFPVBQESA-N	324.362	0.739	0	40	DCAB	
Cc1cnn(CC(=O)N2CCO[C@@H](c3ccnc(C)n3)C2)c1	257244552	ILVUUIXZYUJQGB-CQSZACIVSA-N	301.350	0.890	0	40	DCAB	
Cc1nc(C(=O)NC[C@@]2(O)CCN(c3ncccn3)C2)co1	257286693	PMPOHJMVBOJHRX-AWEZNQCLSA-N	303.322	0.144	0	40	DCAB	
CC(C)COc1ccc(C(=O)NC[C@@H]2COC[C@@H](O)[C@H]2O)cc1	585285250	NPXQMMBWKKZNHM-BMFZPTHFSA-N	323.389	0.819	0	40	DCAB	
CC(C)N1CC2(C1)[C@@H](COc1ncccn1)CCS2(=O)=O	585104386	ZMVNIIVAPOGABH-GFCCVEGCSA-N	311.407	0.753	0	40	DCAB	
O=C(/C=C/c1cnc[nH]1)N[C@@H]1CCC[C@@H](N2CCCC2)[C@@H]1O	585290831	HFTXBBVDGVQFAR-UBTNOTLOSA-N	304.394	0.917	0	40	DCAB	
CC(C)CN[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cc(Cl)cn2)[C@H]1O	952844644	DTYDRJMQLRNWJP-NJMOYASZSA-N	301.774	0.808	0	40	DCAB	biogenic,in-vitro
C[C@H](C(N)=O)N1CCC(NS(=O)(=O)c2ccccc2)CC1	14083233	MYTDISHZPPWQHZ-LLVKDONJSA-N	311.407	0.303	0	40	DCAB	
CCOc1ccc(C)cc1S(=O)(=O)NC[C@@]1(O)CCOC1	575415688	OXGHZZQBCWDIMR-AWEZNQCLSA-N	315.391	0.823	0	40	DCAB	
COCc1cn([C@@H]2CCN(C(=O)Cc3cccnc3)C2)nn1	585149634	FFZPGSANEZEWGN-CQSZACIVSA-N	301.350	0.836	0	40	DCAB	
COc1ccnc(N2CCN(c3ccn4nccc4n3)CC2)n1	1889139022	QJCPUPZYSNWRFJ-UHFFFAOYSA-N	311.349	0.855	0	40	DCAB	
COc1ccccc1CC(=O)N1CC(N2C(=O)COC2=O)C1	244909758	AUAHRHUXGVNFHN-UHFFFAOYSA-N	304.302	0.427	0	40	DCAB	
CNc1cc(C)nc([C@H]2CCN(C(=O)CCn3cnnn3)C2)c1	2037680584	VPHOOAISAZUCMJ-LBPRGKRZSA-N	315.381	0.824	0	40	DCAB	
CO[C@H]1CNC[C@H]1NC(=O)c1ccncc1Br	195554077	LMJHZJJYXXFVSY-ZJUUUORDSA-N	300.156	0.561	0	40	DCAB	
CN1CCO[C@@H]2CN(C(=O)c3ncc(Cl)cn3)CC[C@H]2C1	1565546984	CZOIFDVLDMUYMU-CMPLNLGQSA-N	310.785	0.923	0	40	DCAB	
Cc1cccc(NC(=O)CN2CCO[C@H](C(=O)NC3CC3)C2)c1	2086868826	PTXARVUHKXKHPT-HNNXBMFYSA-N	317.389	0.913	0	40	DCAB	
Cc1nnc2ccc(N3CC(N(C)C(=O)c4cn[nH]c4)C3)nn12	585606719	FQFCIXSDXHIITD-UHFFFAOYSA-N	312.337	0.117	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H](C(=O)NCCc2ccccn2)C1	40496330	FYFJTUQHVJAJSH-LBPRGKRZSA-N	311.407	0.412	0	40	DCAB	
CC(=O)OC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cccnc3)C(=O)[C@@H]12	10004030	OWOFFIAHNYPOTM-BRXULGCHSA-N	314.297	0.458	0	40	DCAB	
CC(C)NC(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CO)nn1	8298000	GUAWPGJHRPITKA-BNOWGMLFSA-N	307.398	0.005	0	40	DCAB	biogenic,in-vitro
COC(=O)[C@@H](C)CS(=O)(=O)NCc1cccc(OC)c1	75103739	SNSIKGLVBOFFNE-JTQLQIEISA-N	301.364	0.924	0	40	DCAB	
CC(C)C[C@H](NC(=O)CNC(=O)c1ccco1)C(=O)N(C)C	32933047	OHNAUHUNMDOEMY-NSHDSACASA-N	309.366	0.629	0	40	DCAB	
CC1(C)C(=O)OCCN1S(=O)(=O)c1ccc2c(c1)CC(=O)N2	12193417	JWGFIDPOSXSIKI-UHFFFAOYSA-N	324.358	0.507	0	40	DCAB	
NC(=O)[C@@H](NC(=O)c1ccnc(-n2cncn2)c1)c1ccccc1	53792508	BDYPLRGLBSDBFW-AWEZNQCLSA-N	322.328	0.619	0	40	DCAB	
O=S1(=O)C[C@H](O)[C@@H](N[C@@H]2CCN(Cc3ccccc3)C2)C1	22921575	NZYRXLCDZBUGLI-ILXRZTDVSA-N	310.419	0.008	0	40	DCAB	
O=C1CN(C(=O)CCc2nnc(-c3ccccc3)o2)CCN1	23420645	MZFKMOLTMRMSFV-UHFFFAOYSA-N	300.318	0.628	0	40	DCAB	
Cc1cc(CN2CCN(C(=O)[C@H]3CCC(=O)NC3)CC2)on1	47793529	CEVKWSXHGNDWOL-LBPRGKRZSA-N	306.366	0.153	0	40	DCAB	
COC(=O)C[C@@H]1C(=O)NCCN1C(=O)COc1cccc(C)c1	25032426	YRWMDDMRMRGHIV-CYBMUJFWSA-N	320.345	0.264	0	40	DCAB	
CCn1cnnc1CNS(=O)(=O)c1ccc(C(C)=O)cc1	56066628	UXVYXDBMAZXUBI-UHFFFAOYSA-N	308.363	0.979	0	40	DCAB	
Cc1ccn2cc(C(=O)N[C@H](C)C(=O)N3CCOCC3)nc2c1	58225223	DGHKDBYEKMJOJF-GFCCVEGCSA-N	316.361	0.620	0	40	DCAB	
C[C@@H](CNC(=O)Cn1ccc(=O)[nH]c1=O)N(C)c1ccccc1	44941516	JUZARXXUSNBBKO-LBPRGKRZSA-N	316.361	0.178	0	40	DCAB	
O=C(CN1C(=O)NC2(CCCCC2)C1=O)NC1=NCCS1	8269880	YSQHNXVGBAELOX-UHFFFAOYSA-N	310.379	0.460	0	40	DCAB	
C[C@H]1CCCCN1C(=O)[C@@H](C)NC(=O)CCN1C(=O)CCC1=O	70036578	CGCPPHUVTWRSNV-NWDGAFQWSA-N	323.393	0.431	0	40	DCAB	
COc1ccc(CN2C(=S)N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	13692412	IJCAPWMYIMIKMW-NEPJUHHUSA-N	312.416	0.551	0	40	DCAB	
O=C(NCCN1CCCCC1)C(=O)Nc1cccc2nonc12	13736355	MYGNRDHHLPVIFD-UHFFFAOYSA-N	317.349	0.763	0	40	DCAB	
Cc1noc2ncc(C(=O)NC[C@@H]3CCS(=O)(=O)C3)cc12	65380219	YEHGKKPLTYMMIM-VIFPVBQESA-N	309.347	0.696	0	40	DCAB	
CCc1cc(N[C@@H](C)C(=O)N2CCOCC2)n2ncnc2n1	69421115	JZZVRLBMFVCSPK-JTQLQIEISA-N	304.354	0.346	0	40	DCAB	
O=C(Cc1ccc2c(c1)OCCO2)NCCCN1CCOCC1	20447722	JCLOHYXLFXRDSI-UHFFFAOYSA-N	320.389	0.839	0	40	DCAB	
CN1C(=O)[C@H]2CN(CCc3ccccc3)CN[C@H]2N(C)C1=O	19322218	ZBNKICCIUZBYMP-KBPBESRZSA-N	302.378	0.558	0	40	DCAB	
CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1CC(=O)N1CCOCC1	71880504	NKYWBHUHENTBKI-LSDHHAIUSA-N	309.410	0.321	0	40	DCAB	
Cc1ccnc2nc(C(=O)NCc3ccc4[nH]c(=O)[nH]c4c3)nn12	97106979	GFEUOOWIFSHKBX-UHFFFAOYSA-N	323.316	0.532	0	40	DCAB	
O=C(O)CCNC(=O)CS(=O)(=O)CCCc1ccccc1	95424238	GLNHSCGTTYFVOX-UHFFFAOYSA-N	313.375	0.625	0	40	DCAB	
O=C(C[C@H]1NC(=O)NC1=O)NCc1cc2c(s1)CCCC2	97915076	QRABVKHXHCQXRM-SNVBAGLBSA-N	307.375	0.841	0	40	DCAB	
O=C(CCn1c(=O)oc2ccccc21)N1CCN(CCO)CC1	38984010	XJLSXZOOHKSCEY-UHFFFAOYSA-N	319.361	0.121	0	40	DCAB	
Cn1c(=O)c2cc(NC(=O)c3cccs3)cnc2n(C)c1=O	40817938	JILQLSDXBDCQCY-UHFFFAOYSA-N	316.342	0.946	0	40	DCAB	
CC(C)C[C@H]1COCCN1C(=O)NC[C@H]1CN(C)CCN1C	79306088	PVHYDBLAXPSOOG-GJZGRUSLSA-N	312.458	0.689	0	40	DCAB	
CN(C)c1ncccc1C(=O)N1C[C@H](CN)C2(CCOCC2)C1	563207052	LCBOUZDHZCTBGO-ZDUSSCGKSA-N	318.421	0.975	0	40	DCAB	
CCn1nnc2cc(C(=O)N[C@H]3CCS(=O)(=O)C3)ccc21	44873722	XUEDZKVEIBTBIY-JTQLQIEISA-N	308.363	0.368	0	40	DCAB	
CC(=O)Nc1nnc(S(=O)(=O)N[C@@H]2C[C@@H]3CC[C@@H]2C3)s1	223239308	PTLFUSCQMKDKAV-IWSPIJDZSA-N	316.408	0.963	0	40	DCAB	
O=C1CC[C@@H](C(=O)NCc2nccc(N3CCCCC3)n2)N1	224161500	AZCACOFVMGBOTE-NSHDSACASA-N	303.366	0.362	0	40	DCAB	
O=C1CCCN1Cc1nnc2n1CCN(C(=O)C1CCC1)CC2	96259871	NVACUAPSIKQUSU-UHFFFAOYSA-N	317.393	0.585	0	40	DCAB	
Cc1noc([C@H]2CO[C@@H]3CN(C(=O)Cc4ccccn4)C[C@@H]32)n1	96216042	QZHSLYPWRNTJSL-HZSPNIEDSA-N	314.345	0.957	0	40	DCAB	
Cc1cc(-c2cc[nH]n2)nc([C@H]2CCN(S(C)(=O)=O)C2)n1	257311701	UKRKEHWQNXNCRO-JTQLQIEISA-N	307.379	0.924	0	40	DCAB	
Cc1ccsc1CN1C[C@@H](O)[C@H](NC(=O)c2c[nH]cn2)C1	257243885	IIZLBROUTOWJBU-VXGBXAGGSA-N	306.391	0.755	0	40	DCAB	
Cn1cc(C(=O)N2C[C@@H](O)[C@H](Oc3cccc(F)c3)C2)cn1	257312624	UOVMXMRGSRHASK-ZIAGYGMSSA-N	305.309	0.824	0	40	DCAB	
CNC(=O)c1cccc([C@H]2CNCCN2Cc2cnn(C)c2)c1	257292872	QNGRSQGVCOAYAR-MRXNPFEDSA-N	313.405	0.926	0	40	DCAB	
CCCc1nnc(NC(=O)N[C@H]2C=CS(=O)(=O)C2)s1	575424978	WKXZZRSNRNVSNZ-ZETCQYMHSA-N	302.381	0.923	0	40	DCAB	
Cc1ccc(CC(=O)N2C[C@H]3ON=C(C(=O)N(C)C)[C@H]3C2)cc1	585109120	WSDJWVQLZJFKBC-UONOGXRCSA-N	315.373	0.839	0	40	DCAB	
CNC(=O)C[C@H]1CN(C(=O)c2cccc(NC)n2)C[C@@H]1OC	585278170	RFKWFCTXMHRMDO-JQWIXIFHSA-N	306.366	0.346	0	40	DCAB	
CNC(=O)C[C@@]1(COC)CCCN1C(=O)Cc1cccnc1	585275976	CEAWQWNREBDWII-MRXNPFEDSA-N	305.378	0.768	0	40	DCAB	
Cc1noc(CN2CCCN(c3ccc4nncn4n3)CC2)n1	1565522608	LRYZLZUQZNWCKZ-UHFFFAOYSA-N	314.353	0.528	0	40	DCAB	
Cc1c(C(=O)NCCc2nncn2C)c(=O)[nH]c2ccccc12	79018307	LWCQOQMHVUQHJX-UHFFFAOYSA-N	311.345	0.938	0	40	DCAB	
Cc1csc(N2CCN(CC(=O)N3CCNC3=O)C[C@H]2C)n1	106775728	XMGBKMMJIZDHHX-LLVKDONJSA-N	323.422	0.514	0	40	DCAB	
CN(C)C[C@@H]1CO[C@]2(COCCN(C(=O)c3cc[nH]n3)C2)C1	1565547176	LQOWMAGSFOZPLO-IUODEOHRSA-N	308.382	0.219	0	40	DCAB	
CN(C)S(=O)(=O)N1CC[C@@H](S(=O)(=O)Cc2ccco2)C1	206695766	UTULSHWHFXSBHW-LLVKDONJSA-N	322.408	0.075	0	40	DCAB	
Nc1c(C(=O)N[C@@H]2C=CS(=O)(=O)C2)sc2nccnc12	88859911	LODHRDQFCQCDAP-ZCFIWIBFSA-N	310.360	0.314	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2CCO[C@H](CC(=O)O)C2)s1	91293797	WQHNFYMBGPTCED-SECBINFHSA-N	305.377	0.921	0	40	DCAB	
C[C@H]1CN(C(C)(C)CNC(=O)c2ccc[nH]c2=O)C[C@@H](C)O1	21063425	PMAMMHFUOMBRGR-TXEJJXNPSA-N	307.394	0.993	0	40	DCAB	
NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O	2645020	NDZLOKLSRGOUOB-UHFFFAOYSA-N	309.325	0.967	0	40	DCAB	
C[C@H]1CN(CN2C(=O)N[C@@H](Cc3ccccc3)C2=O)CCO1	32869472	MUVPEDJFAWOOPU-JSGCOSHPSA-N	303.362	0.828	0	40	DCAB	
O=C(NCc1ccco1)C1=NO[C@]2(CCN([C@H]3CCOC3)C2)C1	107231878	UILZKAKRYUMPQN-BLLLJJGKSA-N	319.361	0.906	0	40	DCAB	
COCCOc1ncccc1C(=O)N1CCC(C(N)=O)CC1	52933744	UVDNXZRDACQSNC-UHFFFAOYSA-N	307.350	0.444	0	40	DCAB	
CCOCCCNC(=O)[C@@H]1CCCN(S(=O)(=O)N(C)C)C1	20458254	HXOLFXCGIIJLFC-GFCCVEGCSA-N	321.443	0.048	0	40	DCAB	
COc1cccc(/C=N/OCc2nc(N)nc(N)n2)c1OC	8223463	LNXSRHKNSXGPRO-OMCISZLKSA-N	304.310	0.604	0	40	DCAB	
Cc1cc(NC(=O)CNC(=O)c2ccc3c(c2)OCO3)[nH]n1	47555443	KRWXDOLMGLKONF-UHFFFAOYSA-N	302.290	0.815	0	40	DCAB	
Cc1ccccc1CNC(=O)N1CCN(S(C)(=O)=O)CC1	43480127	KBPZAXYTFHFOSQ-UHFFFAOYSA-N	311.407	0.782	0	40	DCAB	
CC(=O)N(C)C1CCN(S(=O)(=O)N2CCC[C@H](C)C2)CC1	58061094	XAFGTEYZSMYNQK-LBPRGKRZSA-N	317.455	0.906	0	40	DCAB	
COCCNC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	12899234	MKSDTKWEEMIEGJ-NWDGAFQWSA-N	307.419	0.788	0	40	DCAB	biogenic
Cc1noc(CN2CCN(c3ncnc4[nH]cnc34)CC2)n1	69461017	NYWFUFSJAXQYBM-UHFFFAOYSA-N	300.326	0.367	0	40	DCAB	
Cc1ccc(F)c(-n2nnnc2CN2CCN(CCO)CC2)c1	69631552	XCDLYHBDWSTLMU-UHFFFAOYSA-N	320.372	0.220	0	40	DCAB	
CN1C(=O)C(=O)N(CC(=O)N[C@H]2CCOc3ccccc32)C1=O	14076408	VCBOAEZNKDUQCO-JTQLQIEISA-N	317.301	0.047	0	40	DCAB	
Nc1nc(N)nc(SCC(=O)N2CCc3sccc3C2)n1	14142192	BNVJCIZFCYKWKP-UHFFFAOYSA-N	322.419	0.775	0	40	DCAB	
CC(=O)N1CCC[C@@H](S(=O)(=O)N2CCN3CCC[C@@H]3C2)C1	72287946	FUUURUZFUUCUOH-ZIAGYGMSSA-N	315.439	0.107	0	40	DCAB	
CCc1nc(CN2c3ccc(S(N)(=O)=O)cc3C[C@@H]2C)n[nH]1	97096306	LJUQBWRRCDVTLP-VIFPVBQESA-N	321.406	0.966	0	40	DCAB	
O[C@@H](Cn1cnc2c(N3CCOCC3)ncnc21)C(F)(F)F	97141607	XCICYCWYDQZVMM-QMMMGPOBSA-N	317.271	0.586	0	40	DCAB	
COc1ccc(-c2noc(CNS(C)(=O)=O)n2)c(OC)c1	78773631	WCOAXGOVUVRLMZ-UHFFFAOYSA-N	313.335	0.803	0	40	DCAB	
O=C(NCc1cc[nH]n1)C(=O)Nc1ccnn1Cc1ccccc1	84544521	VBVIWEDVABQNNM-UHFFFAOYSA-N	324.344	0.909	0	40	DCAB	
O=C(CC[C@@H]1NC(=O)NC1=O)Nc1cnn(-c2ccccc2)c1	97931240	ROFAUOQRRNBETJ-LBPRGKRZSA-N	313.317	0.799	0	40	DCAB	
COCCOc1ccc([C@@H]2CC(=O)N=C3N=CNN32)cc1OC	409379141	UTSCQAPIQSGWOF-NSHDSACASA-N	318.333	0.896	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H](Cc2cncc(-n3ccnc3)n2)C1	72360676	NUGIJTAXRLYQPI-LBPRGKRZSA-N	321.406	0.876	0	40	DCAB	
CCOC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1NCc1ccccc1	217363699	RBWFLVNWTYLYSV-STQMWFEESA-N	312.391	0.688	0	40	DCAB	
COc1cccc(C(=O)N2CCOC[C@@H]2CN(C)CCO)c1	85469804	SHODMCQEVFAVHW-AWEZNQCLSA-N	308.378	0.460	0	40	DCAB	
CC(C)CC(=O)N1CCN(C(=O)N(C)C)C[C@]2(CNC(=O)C2)C1	96262023	AEBQNHUSLZEJNB-MRXNPFEDSA-N	324.425	0.365	0	40	DCAB	
CC(=O)NCC(=O)N[C@@H]1CCc2c(ccc(=O)n2CC2CC2)C1	96067671	QNLAPFQDUJUTBB-CQSZACIVSA-N	317.389	0.368	0	40	DCAB	
O=C1Nc2ccccc2C[C@@H]1NS(=O)(=O)C[C@H]1CCOC1	528541683	IOUAGRVYULYICG-GWCFXTLKSA-N	310.375	0.506	0	40	DCAB	
CN1C(=O)CCC[C@H]2CN(C(=O)CN3CCOCC3)CC[C@H]21	257260927	LFBWASRLJCMHLN-UONOGXRCSA-N	309.410	0.178	0	40	DCAB	
CCc1cc(C(=O)NC[C@@]2(O)CCN(c3cnccn3)C2)on1	257215486	CQHYNSYLYXTIIK-HNNXBMFYSA-N	317.349	0.398	0	40	DCAB	
CC(=O)N1CCC(O)(CN2CC[C@H](c3[nH]ncc3C)C2)CC1	257340345	ZFPODGFQCSDDCM-AWEZNQCLSA-N	306.410	0.881	0	40	DCAB	
CN(C[C@H]1COCCO1)C(=O)CN1C(=O)c2ccccc2C1=O	85473000	JNMPITCBYZYDMN-NSHDSACASA-N	318.329	0.156	0	40	DCAB	
COc1ccc(N(C)C(=O)CCN2CCCS2(=O)=O)cn1	299434899	RFPRVDPLWCNCSW-UHFFFAOYSA-N	313.379	0.479	0	40	DCAB	
COc1ccccc1CNC(=O)CN1CCO[C@@H](CN(C)C)C1	70020649	AEFNDHGRCRPCSA-HNNXBMFYSA-N	321.421	0.574	0	40	DCAB	
O=C1OCCN1CCN1CCN(C(=O)c2ccsc2)CC1	75119988	IAZSCWATDCTROK-UHFFFAOYSA-N	309.391	0.958	0	40	DCAB	
CN(CC(=O)NCCCO)S(=O)(=O)c1ccc(Cl)cc1	16187807	IMWGYCGZEHMPGH-UHFFFAOYSA-N	320.798	0.459	0	40	DCAB	
CC(=O)N1C[C@@H]2C[C@@H](C)N(c3ccc4nnc(C)n4n3)[C@@H]2C1	1888842832	KNOIVOHEVZKIGB-JIMOISOXSA-N	300.366	0.878	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)N1CCC(n2nccn2)CC1	245174464	YNNKDGXJOITMQC-UHFFFAOYSA-N	311.367	0.909	0	40	DCAB	
Cc1cc2c(cc1S(=O)(=O)N(C)CC(=O)O)NC(=O)CO2	8816565	ACLYJWFUENSYKC-UHFFFAOYSA-N	314.319	0.031	0	40	DCAB	
CC1(C)O[C@@H]2[C@H](O1)[C@H](n1cnc3c(S)ncnc31)O[C@@H]2CO	1641338	HXZCOKXEDYVENB-NNXMZFEESA-N	324.362	0.525	0	40	DCAB	
CN1N=C(C(=O)N[C@@H]2CCCN(c3ncccn3)C2)CCC1=O	40553749	CYZPPWSXCCFBKA-LLVKDONJSA-N	316.365	0.170	0	40	DCAB	
CCOc1ccc([C@@H](C)NC(=O)Cn2cnnn2)cc1OC	40512693	RYACSSJSGYOGNR-SNVBAGLBSA-N	305.338	0.958	0	40	DCAB	
CCOC(=O)C1=CC[C@H]2C[C@@H](C(=O)OCC)N(C(C)=O)[C@H]2O1	3846732	UCXHIPIJAPEYSV-GVXVVHGQSA-N	311.334	0.980	0	40	DCAB	
COc1cc(/C=C/C(O)=C2\C(=O)NC(=O)N(C)C2=O)ccc1O	101399896	ACMXXHOMOXDZBU-ZFILXNNPSA-N	318.285	0.934	0	40	DCAB	
NC[C@@H]1CN(S(=O)(=O)c2cccc3cnccc23)CCO1	41161981	PBFCIGBDCWDVTN-GFCCVEGCSA-N	307.375	0.583	0	40	DCAB	
COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@]2(CO)C=C[C@]3(C)O2)cc1	100187879	JPXYOHRMGCSPPY-UTJXIGIESA-N	315.325	0.891	0	40	DCAB	
O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)NCCc1ccccn1	103031637	ITDWLNYRIYQKJI-KBPBESRZSA-N	313.357	0.692	0	40	DCAB	
CN(C)S(=O)(=O)CCCn1nc(C(C)(C)C)ccc1=O	105395112	YLRSRDABCCZYAA-UHFFFAOYSA-N	301.412	0.822	0	40	DCAB	
COc1ccc(OC)c2c1CN(CCC(=O)NC(N)=O)C[C@H]2O	26159325	HVLSGBJUTCNYHI-SNVBAGLBSA-N	323.349	0.138	0	40	DCAB	
O=C1CC[C@@H](C(=O)NCc2cccnc2N2CCOCC2)CN1	48113337	BYDSBJVZKKSXNC-CYBMUJFWSA-N	318.377	0.061	0	40	DCAB	
Cc1c(CC(=O)NC[C@H](C)O)c(=O)oc2cc(O)cc(O)c12	12892880	BTBXRLAVEUKQLD-ZETCQYMHSA-N	307.302	0.552	0	40	DCAB	biogenic
CC[C@@H](O)CN1CCN(C(=O)CN2CCCCCC2=O)CC1	70016676	GJDMPACCIGYAOZ-CQSZACIVSA-N	311.426	0.304	0	40	DCAB	
O=C(COc1ccc2c(c1)OCO2)NCCCN1CCOCC1	27935483	PJGDNYVAQBRZMM-UHFFFAOYSA-N	322.361	0.633	0	40	DCAB	
CC(C)CNC(=O)CN1C(=O)N[C@H](Cc2ccccc2)C1=O	8776604	GBGLXROOCFYTDY-CYBMUJFWSA-N	303.362	0.922	0	40	DCAB	
Cc1ccc(S(=O)(=O)N[C@H]2CN(C)C[C@@H]2C)cc1C(N)=O	78899124	IXBOUKTXJQXCPC-GWCFXTLKSA-N	311.407	0.322	0	40	DCAB	
C[C@@H]1CN(C(=O)NCc2nnnn2CC2CC2)C[C@@H](C2CC2)O1	525922611	BIAPMARWFSZWQG-MFKMUULPSA-N	320.397	0.792	0	40	DCAB	
CCOc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O	36486484	SJEPOPXPKRWVQI-UHFFFAOYSA-N	304.302	0.832	0	40	DCAB	
Cc1nc(C(=O)NCc2ncc[nH]2)cc([C@@H]2CCCNC2)n1	72365704	QNYLFYRZXWCIGZ-LLVKDONJSA-N	300.366	0.905	0	40	DCAB	
CCC(=O)Nc1ccc(-n2nnc(C(=O)NCCOC)n2)cc1	71002179	UYLYKAYDRXJLRN-UHFFFAOYSA-N	318.337	0.387	0	40	DCAB	
COc1cc(C)c(NC(=O)C(C)(C)NS(C)(=O)=O)cn1	225957828	OXSKNJZWFPAWHN-UHFFFAOYSA-N	301.368	0.665	0	40	DCAB	
O=C(CCn1ncc2ccccc21)N[C@H]1CCS(=O)(=O)C1	40757965	MAPOUIOUPHJBSH-LBPRGKRZSA-N	307.375	0.730	0	40	DCAB	
C[C@H](CN1CCN(c2ccccn2)CC1)NC(=O)c1cc[nH]n1	96410223	RPMVROJFYWMLMX-CYBMUJFWSA-N	314.393	0.745	0	40	DCAB	
O=S(=O)(CCC1CCCCC1)N1CC[C@H](O)[C@H](CO)C1	333895960	HYHBZCZZOIOJHX-KBPBESRZSA-N	305.440	0.962	0	40	DCAB	
CC(=O)N1CCOC[C@]2(CC[C@@H](Cn3ncccc3=O)O2)C1	96160741	GABBPGVZHCRYOV-ZFWWWQNUSA-N	307.350	0.040	0	40	DCAB	
COCC(=O)N1C[C@@H]2OCCN(Cc3c(C)noc3C)[C@@H]2C1	96054369	BCKKYYDBEMIYOQ-KGLIPLIRSA-N	309.366	0.349	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)CCNCc2cc[nH]c2)C[C@H](C)O1	96454140	VFVIVKGEYUUTHM-RYUDHWBXSA-N	301.412	0.543	0	40	DCAB	
CC(=O)NCc1noc2c1CN(C(=O)c1cccnc1)CC2	96084839	COYZIEMOYLCSAQ-UHFFFAOYSA-N	300.318	0.904	0	40	DCAB	
CN(C)CCN1CC[C@@]2(CCCN(c3ncccn3)C2)C1=O	96073943	WGNVPLABZMCGKL-MRXNPFEDSA-N	303.410	0.857	0	40	DCAB	
CCN1C(=O)CO[C@H]2CN(Cc3ccc4c(c3)OCO4)C[C@@H]21	96246280	MHRMXXJUDYAJJK-WFASDCNBSA-N	304.346	0.847	0	40	DCAB	
CN[C@@H]1CO[C@@H]2CCN(C(=O)c3ccn(C)n3)C[C@@H]2C[C@@]1(C)O	257278890	OECGPCGEQDQRJG-ADSMDIBLSA-N	322.409	0.010	0	40	DCAB	
O=C([C@@H]1CCOC1)N1CC2(C[C@H](Oc3cnccn3)CCO2)C1	575405022	QGLLQWPJFRHZSG-CHWSQXEVSA-N	319.361	0.652	0	40	DCAB	
CSc1nccc(N2CCO[C@H](C(=O)N3CCOCC3)C2)n1	1889108415	CLXYCOUKNPDSTC-NSHDSACASA-N	324.406	0.263	0	40	DCAB	
Cc1cnc(C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)c(F)c1	1889134495	YMEJOOUPAOQKFJ-CYBMUJFWSA-N	321.352	0.993	0	40	DCAB	
COCCCNC(=O)CSc1nnnn1C[C@@H]1CCCO1	21643072	OJQZVZBIEYXBKS-JTQLQIEISA-N	315.399	0.097	0	40	DCAB	
O=C(CN1C(=O)CCC1=O)Nc1nnc(-c2ccncc2)o1	4107502	YIOOFVPUMIAAAJ-UHFFFAOYSA-N	301.262	0.219	0	40	DCAB	
Cc1nn(C)cc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1	12015724	KSMDGGMGKDVFCU-UHFFFAOYSA-N	322.390	0.348	0	40	DCAB	
CN(Cc1ccccc1)C(=O)Cn1nc(-n2cncn2)ccc1=O	40539779	KEUVEMASMNEUNL-UHFFFAOYSA-N	324.344	0.483	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)[C@@H]1CC(=O)N(c2ccccc2)C1	40509313	GXQISEURYCHRJT-NEPJUHHUSA-N	322.386	0.343	0	40	DCAB	
CN(CCCNC(=O)C1=Cc2ccccc2OC1)S(C)(=O)=O	40516468	FIGIXXLKLKFVDI-UHFFFAOYSA-N	324.402	0.860	0	40	DCAB	
CCCOC(=O)[C@@H]1[C@H]2C=C[C@]3(CN(C[C@@H]4CCCO4)C(=O)[C@H]13)O2	4124744	CWKHMXLOOBRICA-GMIGGYDBSA-N	321.373	0.901	0	40	DCAB	
CCn1nccc1[C@@H]1C(C(N)=O)=C(C)Nc2nc(SC)nn21	20607133	OTJBVPRVBMRBAA-SNVBAGLBSA-N	319.394	0.991	0	40	DCAB	
Cc1ccc(OCCN(C)Cc2cc(=O)n(C)c(=O)n2C)cc1	56677880	KJEASNYCOOMLMC-UHFFFAOYSA-N	317.389	0.903	0	40	DCAB	
CC[C@H]1CN(CC(=O)NCc2ccccn2)CCN1C[C@@H](C)O	75129474	YJUXBNNVRDQYIJ-ZBFHGGJFSA-N	320.437	0.475	0	40	DCAB	
COCc1cccc(CNC(=O)CN2CCN(CCO)CC2)c1	75119270	UXGYLUBDXBOIMS-UHFFFAOYSA-N	321.421	0.059	0	40	DCAB	
COCCN1CCN(Cc2nc(N)c3ccccc3n2)CC1	22820668	XNIMUTHYFLUFHY-UHFFFAOYSA-N	301.394	0.976	0	40	DCAB	
COCCNC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O	20735377	JULHIKVTNDRROQ-UHFFFAOYSA-N	321.333	0.176	0	40	DCAB	
Cc1ccc(C(N)=O)c(OCc2nc(N)nc(N(C)C)n2)c1	10030341	YQXZJUUEXOLRSB-UHFFFAOYSA-N	302.338	0.506	0	40	DCAB	
CCC[C@H](O)C[C@H]1C[C@H](O)/C=C/[C@H](O)[C@H](O)C(C)(C)C(=O)O1	67913863	SGGHIPLOACRCAZ-HGORDGSQSA-N	316.394	0.518	0	40	DCAB	biogenic,in-vitro
C[C@@H]1CCCC[C@H]1NC(=O)Cn1c(-c2ncccn2)noc1=O	58293037	TTWKOBHYIHKTMR-GHMZBOCLSA-N	317.349	0.988	0	40	DCAB	
CC(C)CN1CCO[C@@H](CNC(=O)NCCn2ccnc2)C1	44966638	NYXKVHZAVJQFGI-AWEZNQCLSA-N	309.414	0.539	0	40	DCAB	
CCCCN1C(=O)C(=O)N(CC(=O)Nc2cc(C)on2)C1=O	3371677	WMYHNOVRRNCEGF-UHFFFAOYSA-N	308.294	0.512	0	40	DCAB	
O=C(NC[C@@H]1CCS(=O)(=O)C1)NC[C@H]1Cc2ccccc2O1	48313583	GVOKITPAHBEVKO-WCQYABFASA-N	324.402	0.724	0	40	DCAB	
CCN1CCN(C2CCN(CCN3CCCC3=O)CC2)C1=O	69536238	MUJFYEIMRNFYNO-UHFFFAOYSA-N	308.426	0.831	0	40	DCAB	
NC(=O)c1ccc(S(=O)(=O)N[C@H]2C=C[C@H](C(=O)O)C2)cc1	92181286	HMXPBWGYRMGTNI-UWVGGRQHSA-N	310.331	0.093	0	40	DCAB	
Cc1cnn(CCC(=O)N2CCN(c3cnccn3)CC2)c1	71819839	VOSLQRMBCRZSOI-UHFFFAOYSA-N	300.366	0.720	0	40	DCAB	
C[C@H](C(=O)N1CCCC[C@H]1Cn1cccn1)N1CCOCC1	71865420	YIWPISJRTFORBK-CABCVRRESA-N	306.410	0.985	0	40	DCAB	
O=C1NC(=O)[C@@H](CCC(=O)N2CCC[C@@H](c3nccs3)C2)N1	72273460	ILTQQNPZSCIRSI-NXEZZACHSA-N	322.390	0.837	0	40	DCAB	
Cn1cc(-c2nc(CN3CCN(CCO)CC3)cs2)cn1	60460705	MYCFSMJWCZVRQD-UHFFFAOYSA-N	307.423	0.654	0	40	DCAB	
CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)[C@H]1COCCN1C	95456792	SZMJICWOZVGPDO-SNVBAGLBSA-N	322.390	0.274	0	40	DCAB	
CCc1nc(N2CCN(C(C)=O)CC2)c2c(n1)c(C)nn2C	28557563	VXIIGDPHVZWETL-UHFFFAOYSA-N	302.382	0.903	0	40	DCAB	
CS(=O)(=O)N1CCN(CCC(=O)Nc2ccccc2)CC1	28891680	DMPLGPYHUAQUTM-UHFFFAOYSA-N	311.407	0.592	0	40	DCAB	
CN1CCC[C@@H]1CNC(=O)N[C@H]1CCO[C@@H]1c1nccn1C	548668421	LEMCAVFYZRFEDE-AGIUHOORSA-N	307.398	0.644	0	40	DCAB	
Cc1nc(C(=O)NCc2ncc[nH]2)cc([C@H]2CCCNC2)n1	72365705	QNYLFYRZXWCIGZ-NSHDSACASA-N	300.366	0.905	0	40	DCAB	
Cc1ccc(N[C@H]2CO[C@@]3(CCN(S(C)(=O)=O)C3)C2)nn1	96072798	LPKKAELAUCTFLS-YPMHNXCESA-N	312.395	0.390	0	40	DCAB	
CC(C)(C)S(=O)(=O)[C@H]1CCN(S(=O)(=O)c2c[nH]cn2)C1	96103441	ZHBNMHNKPUKZBX-VIFPVBQESA-N	321.424	0.386	0	40	DCAB	
CCc1ccc(CNCCN2CCN(S(C)(=O)=O)CC2)o1	97228005	HKGQTNZKVOSZKK-UHFFFAOYSA-N	315.439	0.509	0	40	DCAB	
COC[C@H]1CCS(=O)(=O)C12CN(c1cc(OC)ncn1)C2	247907975	XMPHJPZDYRJUCL-SNVBAGLBSA-N	313.379	0.125	0	40	DCAB	
CNCCOc1cccc(C(=O)N(C)[C@@H]2CC[C@@H](O)[C@@H]2O)c1	257203917	ASEPVWWRMLILQH-RBSFLKMASA-N	308.378	0.241	0	40	DCAB	
COCCn1ccc(C(=O)N2CC3(C[C@H](OC)CCO3)C2)n1	575403696	JZJKZUWYNXSHFQ-GFCCVEGCSA-N	309.366	0.550	0	40	DCAB	
CNC(=O)CC[C@]1(O)CCCN(C(=O)c2cn(C)nc2C)C1	585275970	CALQUEBVQRHZAN-OAHLLOKOSA-N	308.382	0.222	0	40	DCAB	
CC(C)N(C)C(=O)CSCCN1C(=O)NC(C)(C)C1=O	48675487	OUFDGEAXZQUMQP-UHFFFAOYSA-N	301.412	0.917	0	40	DCAB	
O=C(NCCS(=O)(=O)NCC1CCC1)Nc1cccnc1	69032413	IHJVUAZCANGRQF-UHFFFAOYSA-N	312.395	0.923	0	40	DCAB	
O=C(CN[C@H]1CCc2ncnn2C1)NCCc1cccs1	69902300	GEMUNJPIIFKCJX-NSHDSACASA-N	305.407	0.603	0	40	DCAB	
S=C(NNC(=S)N1CCOCC1)N[C@H]1C=CCCC1	13547315	PGDKRKRCDZPGFJ-JTQLQIEISA-N	300.453	0.681	0	40	DCAB	
COc1cncc(O[C@H]2CCN(C(=O)N3CCN(C)CC3)C2)n1	225396278	VOUNEVAZKSRYIH-LBPRGKRZSA-N	321.381	0.306	0	40	DCAB	
CCCc1cc(=O)n(CC(=O)NC)c(-n2nc(C)cc2C)n1	5254796	XXMOYJKEQSEOIM-UHFFFAOYSA-N	303.366	0.744	0	40	DCAB	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC[C@H](O)CN(CCO)CCO)C2	101213833	YFIFEYBQMMKHOO-HWMZRRJGSA-N	315.454	0.865	0	40	DCAB	
CCOC(=O)Cc1nc2[nH]c(C)c(Br)c(=O)n2n1	100116337	SMTFOTYUQWGBKY-UHFFFAOYSA-N	315.127	0.594	0	40	DCAB	
CC(=O)N1CCN(c2c(NCc3ccco3)c(=O)c2=O)CC1	101442305	MBIAGFLQTLHVSY-UHFFFAOYSA-N	303.318	0.156	0	40	DCAB	
C[C@H]1C[C@@H](OC(=O)c2cccc(NS(C)(=O)=O)c2)C(=O)O1	32736393	JGAJWDZBQGHALH-GZMMTYOYSA-N	313.331	0.919	0	40	DCAB	
COc1cc(NC(=O)CN2CCOCC2)cc(OC)c1OC	21822416	UJHBDEVCNIDMHU-UHFFFAOYSA-N	310.350	0.983	0	40	DCAB	
CC(=O)NCCNC(=O)COc1cccc(N2CCCC2=O)c1	22758756	VGHRHCCQZHUUOT-UHFFFAOYSA-N	319.361	0.445	0	40	DCAB	
CN(CCCNC(=O)NCc1cccc(F)c1)S(C)(=O)=O	42326781	GRDZLYATLAVFQT-UHFFFAOYSA-N	317.386	0.906	0	40	DCAB	
O=C(NCCN1CCCS1(=O)=O)c1cc(-c2ccco2)[nH]n1	61597924	ZLTNIPZHPZHCCD-UHFFFAOYSA-N	324.362	0.435	0	40	DCAB	
CN(Cc1ccc2c(c1)OCO2)Cc1cc(=O)n(C)c(=O)n1C	56635859	LTZIXJXFLSESML-UHFFFAOYSA-N	317.345	0.445	0	40	DCAB	
CC(=O)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1	23134287	ISZFPXJVJHHFHO-UHFFFAOYSA-N	320.784	0.980	0	40	DCAB	
O=C(c1cccs1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	48217562	KCTTWWOGPFWHNV-NSHDSACASA-N	314.432	0.693	0	40	DCAB	
CN(C)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2	7612679	AKJGTODDLUHRGZ-UHFFFAOYSA-N	300.380	0.688	0	40	DCAB	
Cc1nnc(NC(=O)CCn2cnc3c(cnn3C)c2=O)s1	14051334	YAHGNSRUQLHSHL-UHFFFAOYSA-N	319.350	0.319	0	40	DCAB	
O=C(Cn1[nH]c(=O)ccc1=O)N1CCC[C@@H]1Cc1ccccc1	65565524	MHWGGEIROSCLRI-CQSZACIVSA-N	313.357	0.770	0	40	DCAB	
O=C(C[C@@H]1CCCO1)NS(=O)(=O)N1CCc2ccccc2C1	75584540	ZSMGXAIFQUVPLR-AWEZNQCLSA-N	324.402	0.975	0	40	DCAB	
CSc1nnc(CN(C)C[C@H](O)CN2CCOCC2)s1	83246004	JNFRHZSKCLTXOP-JTQLQIEISA-N	318.468	0.385	0	40	DCAB	
O=C1[C@@H](NCc2cccnc2)CCCN1CCN1CCOCC1	96004736	POUHZRRDMCHZEP-INIZCTEOSA-N	318.421	0.494	0	40	DCAB	
COC(=O)c1c(NC(=O)C(=O)NCCCO)sc(C)c1C	9306198	UVGOMEQFHRILBE-UHFFFAOYSA-N	314.363	0.589	0	40	DCAB	
Cn1ccnc1CN1C(=O)CO[C@H]2CN(C3CCOCC3)C[C@H]21	67897341	JYNKHXJUDKFQRE-KGLIPLIRSA-N	320.393	0.011	0	40	DCAB	biogenic,in-vitro
COCCn1nc(C)c(CNC(=O)c2ccc[nH]c2=O)c1C	71830819	JGVUIRORGRRTDB-UHFFFAOYSA-N	304.350	0.765	0	40	DCAB	
COc1cc(/C=C2/NC(=O)NC2=O)ccc1O[C@H](C)C(=O)O	409011417	HRBQDKKEZYMRDR-AJQDLKILSA-N	306.274	0.727	0	40	DCAB	
O=C(NC[C@@H](c1ccco1)N1CCOCC1)c1cnccn1	38630206	NMNWBHWFHNGSNE-ZDUSSCGKSA-N	302.334	0.873	0	40	DCAB	
O=C(Cn1ncn2c(cc3ccsc32)c1=O)N1CCOCC1	72335237	ZDENQLUEVDKLBI-UHFFFAOYSA-N	318.358	0.570	0	40	DCAB	
c1cnc(N2CCOC[C@@]3(CCN(c4ncccn4)C3)C2)nc1	96062510	GXQULMARQNNVOD-MRXNPFEDSA-N	312.377	1.000	0	40	DCAB	
Cn1ccnc1C(=O)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1	96081522	MMRMWGRTTGTABD-QWHCGFSZSA-N	312.377	0.809	0	40	DCAB	
Cc1cccc(O[C@H]2CCN(C(=O)Cn3ncccc3=O)C2)n1	238826413	DVYQNSXZFLQRRC-ZDUSSCGKSA-N	314.345	0.627	0	40	DCAB	
CN(C)C(=O)N1C[C@H](C(=O)NCC2CC2)C2(CCOCC2)C1	96052169	GDQDWNISWQTSTF-CYBMUJFWSA-N	309.410	0.923	0	40	DCAB	
CN(C(=O)c1cccnn1)[C@@H]1CCC[C@@H](N2CCCC2)[C@@H]1O	257328163	XELCRWPDKLFUDM-RBSFLKMASA-N	304.394	0.926	0	40	DCAB	
CN(C)Cc1ccc(C(=O)N2CCN(C)C[C@@H](C(N)=O)C2)cc1	257212035	CBQLPQVLVBTCKU-OAHLLOKOSA-N	318.421	0.237	0	40	DCAB	
O=C(Cn1cc(Cl)cn1)N1CC[C@](O)(CN2CCCC2)C1	257261261	LGLNIISVHNGNOJ-AWEZNQCLSA-N	312.801	0.596	0	40	DCAB	
Cc1nnsc1C(=O)N1CCN(C[C@H](O)c2ccco2)CC1	85436771	RALATFUNCNAQLO-NSHDSACASA-N	322.390	0.931	0	40	DCAB	
Cn1cnnc1SCCNC(=O)c1cc2n(n1)CCCO2	90626504	NEZYVYHVSSGGSO-UHFFFAOYSA-N	308.367	0.316	0	40	DCAB	
COc1ccc(S(=O)(=O)N(C)C)cc1N(C)S(C)(=O)=O	5554025	CCXGWWAJDITPMD-UHFFFAOYSA-N	322.408	0.341	0	40	DCAB	
CC[C@]1(C(=O)OC)N[C@@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@@H]21	19500811	YZMXQGOFSZBNHR-DDIVZENXSA-N	306.318	0.477	0	40	DCAB	
Cn1ccnc1C1(O)CCN(CC(=O)N2CCCCC2)CC1	12221769	JUWXHPJXJJIEBL-UHFFFAOYSA-N	306.410	0.716	0	40	DCAB	
CC(=O)N1CCC(C(=O)NC2CN(c3ccccn3)C2)CC1	1888844231	FQHROWFGJKMZRN-UHFFFAOYSA-N	302.378	0.645	0	40	DCAB	
Cn1ncnc1CN1CCC[C@@H](C(=O)N2CCSCC2)C1	1889101355	AOWVHFOXIOXCGS-GFCCVEGCSA-N	309.439	0.603	0	40	DCAB	
O=C(c1ccco1)N1CCN(Cc2nnnn2C2CC2)CC1	30148201	KSWRWWOHJQJCMR-UHFFFAOYSA-N	302.338	0.559	0	40	DCAB	
CC1(C)C[C@@H]1C(=O)N1C[C@@H]2OCCN(c3cnccn3)[C@H]2C1	2056224403	PQSVMDLSBUQTLG-AGIUHOORSA-N	302.378	0.939	0	40	DCAB	
CC1(C)C[C@H]1C(=O)N1C[C@@H]2OCCN(c3cnccn3)[C@H]2C1	2056224406	PQSVMDLSBUQTLG-AVGNSLFASA-N	302.378	0.939	0	40	DCAB	
CC(C)N1C[C@@]2(COCCN(CC(=O)N3CCCC3)C2)CC1=O	1565541913	PZGMFTMBGSDALR-QGZVFWFLSA-N	323.437	0.568	0	40	DCAB	
CCS(=O)(=O)NCCCn1nc(-c2ccco2)ccc1=O	13799617	IWGGPLASJJBFMN-UHFFFAOYSA-N	311.363	0.833	0	40	DCAB	
COC(=O)C1=NN[C@H]2C(=O)N(c3ccc(C)cc3C)C(=O)[C@@H]12	100056120	CGPGAUDCVLLLEW-GHMZBOCLSA-N	301.302	0.294	0	40	DCAB	
Cc1cccc(C(=O)N2CCC[C@@H](CNS(C)(=O)=O)C2)n1	40542836	GPNXUMCENUKPNM-LBPRGKRZSA-N	311.407	0.791	0	40	DCAB	
COc1ccc(C(=O)NN2C(=O)[C@@H]3[C@@H]4C=C[C@H](O4)[C@@H]3C2=O)cc1	101698479	NVTXREHUIIOIME-ZDEQEGDKSA-N	314.297	0.278	0	40	DCAB	
COCCNc1c(N2CCN(c3ccccc3)CC2)c(=O)c1=O	101699954	HIOMZGYYDUEFSR-UHFFFAOYSA-N	315.373	0.668	0	40	DCAB	
CN1CCN(C(=O)[C@@H]2CC(=O)N(C)C2)[C@H](c2ccccc2)C1	46166510	AVDISBZDQFBSTB-CABCVRRESA-N	301.390	0.980	0	40	DCAB	
CS(=O)(=O)NCCNC(=O)NCC1(c2ccccc2)CC1	29725012	KIJUKWBRSATCJJ-UHFFFAOYSA-N	311.407	0.567	0	40	DCAB	
Cc1ccc(C(=O)NC[C@H](O)COc2cccc(F)c2)c(=O)[nH]1	75121019	VCZYTZVBXBVBLC-LBPRGKRZSA-N	320.320	0.992	0	40	DCAB	
COCCNC(=O)c1ccc(N(C)S(=O)(=O)N(C)C)cc1	20245495	LFJMEIITFVDDNK-UHFFFAOYSA-N	315.395	0.305	0	40	DCAB	
Cc1nccn1-c1ccc(CNC(=O)c2nccnc2N)cn1	54625717	KEUDKFJEGMHFFP-UHFFFAOYSA-N	309.333	0.878	0	40	DCAB	
Cn1c(=O)c(-c2ccn[nH]2)nn(-c2ccc(F)cc2F)c1=O	1383300	LSTUIWUQHUMFKX-UHFFFAOYSA-N	305.244	0.600	0	40	DCAB	
C[C@@H]1C[C@@H]1C(=O)NCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	107514656	WRAOIPSFQMNOJH-ORWNZLQRSA-N	302.374	0.956	0	40	DCAB	
Cc1ccc([C@@H](C)NC(=O)NCCCNS(C)(=O)=O)o1	48061197	RLNLIDDNVXGYOZ-SNVBAGLBSA-N	303.384	0.888	0	40	DCAB	
O=C(NC(C1CC1)C1CC1)C1=CC=CN2CCS(=O)(=O)N=C12	44896393	OXEPNROWTFDJMG-UHFFFAOYSA-N	321.402	0.789	0	40	DCAB	
CCn1c(=O)n(Cc2nc(N)nc(N(C)C)n2)c2ccccc21	58226608	ISRLDSAPBUKRHZ-UHFFFAOYSA-N	313.365	0.704	0	40	DCAB	
COc1ccc2c(=O)c(C(=O)NCCNC(C)=O)c[nH]c2c1	44966876	FQXVFCWCGBAZDU-UHFFFAOYSA-N	303.318	0.403	0	40	DCAB	
C[C@@H](C(=O)Nc1ccc(N2CCOCC2)nc1)S(C)(=O)=O	44936311	LOFXCUQONJEBNL-JTQLQIEISA-N	313.379	0.290	0	40	DCAB	
Cn1cc(CCNC(=O)N[C@@H]2c3ccccc3C[C@@H]2O)cn1	48265276	NEGQLBIIYRJRNS-LSDHHAIUSA-N	300.362	0.920	0	40	DCAB	
CN(C)[C@H](CNC(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccco1	48261377	HCRBONQYZXICIS-GHMZBOCLSA-N	315.395	0.369	0	40	DCAB	
O=C(NC[C@H]1COCCO1)Nc1cc(C(F)(F)F)c[nH]c1=O	65466926	QTPOBFQECSGACL-QMMMGPOBSA-N	321.255	0.931	0	40	DCAB	
CS(=O)(=O)NC[C@H]1CCCCN1CC(=O)NC1CCCC1	65576840	QUBCOGNMHNVHSH-CYBMUJFWSA-N	317.455	0.449	0	40	DCAB	
Cc1nc2ccccc2c(=O)n1CCCC(=O)N(C)CC(N)=O	65512953	QRKRHXSXWBDSHQ-UHFFFAOYSA-N	316.361	0.429	0	40	DCAB	
COC(=O)CN(Cc1ccccc1Cl)C(=O)Cn1cnnn1	69538422	MPNYENUGEXBGOF-UHFFFAOYSA-N	323.740	0.528	0	40	DCAB	
COc1ccc(CNC(=O)CSc2n[nH]c(N)n2)cc1OC	6679089	PNLBNWNLELQWQX-UHFFFAOYSA-N	323.378	0.813	0	40	DCAB	
CN(Cc1ccco1)C(=O)CN1CCO[C@H](Cn2cncn2)C1	69969194	KYSUMQKLPCUPJE-AWEZNQCLSA-N	319.365	0.231	0	40	DCAB	
COc1cccc(NC(=O)C[C@@H](CN(C)CCO)C(=O)O)c1	70666385	GPDSAFDUGCWDPI-NSHDSACASA-N	310.350	0.649	0	40	DCAB	biogenic
CC(C)CN1CCO[C@H](CNC(=O)N[C@@H](C)c2nncn2C)C1	89840199	HTUXAQYNYFABCB-QWHCGFSZSA-N	324.429	0.532	0	40	DCAB	
C[C@@H](Oc1ccc(N(C)C(N)=O)cc1)C(=O)N1CCOCC1	72268104	OBOZOMWKBYWVHX-LLVKDONJSA-N	307.350	0.828	0	40	DCAB	
O=C(CCCn1cccn1)N1CCN([C@@H]2CCC[C@H]2O)CC1	72269014	OFILMCOPBRWIQA-HUUCEWRRSA-N	306.410	0.721	0	40	DCAB	
CCn1cc(S(=O)(=O)N[C@@H]2CN(C(C)C)C[C@@H]2C)cn1	76058698	HSYBLVFYODAFGQ-WCQYABFASA-N	300.428	0.910	0	40	DCAB	
CCCOC[C@@H]1CCN(c2nc(N)nc3c2CCNCC3)C1	72418232	OJRBYKNJDKWGLW-GFCCVEGCSA-N	305.426	1.000	0	40	DCAB	
C[C@H](C(=O)N1CCC[C@@H](CNS(C)(=O)=O)C1)n1cccn1	89420086	COXKRJHUSVJLAN-NEPJUHHUSA-N	314.411	0.232	0	40	DCAB	
O=C(CNC(=O)C1CC1)Nc1cccc(-c2nc(O)n[nH]2)c1	517227080	XVTXDRYWQCWTKM-UHFFFAOYSA-N	301.306	0.642	0	40	DCAB	
O=C(CSc1ccccc1)NCCCN1C(=O)CNC1=O	78712833	OOKYNSXKMOTTHW-UHFFFAOYSA-N	307.375	0.837	0	40	DCAB	
CCCC(=O)N1CCN(c2cnnc(N3CCOCC3)c2)CC1	224327670	BPHBKZLXDVXICB-UHFFFAOYSA-N	319.409	0.762	0	40	DCAB	
CCn1nc(C)c2c1cnn2CC(=O)NCC(=O)N1CCCC1	41124199	JWBNMQMCBXTXGC-UHFFFAOYSA-N	318.381	0.300	0	40	DCAB	
Cn1cc(CN2CC[C@H]3OCC[C@@]3(C(=O)NCC3CC3)C2)cn1	96038680	KFPJEIOLSTZEGJ-NVXWUHKLSA-N	318.421	0.927	0	40	DCAB	
CCOC[C@H]1CN(S(=O)(=O)N(C)C)Cc2cnn(CC)c21	96198361	ZLJBCLGLKRHFSS-GFCCVEGCSA-N	316.427	0.645	0	40	DCAB	
O=C([C@H]1COC[C@H]2CN(c3ncccn3)C[C@H]21)N1CCCCO1	96040787	WFZGKEHNQNKXFD-MCIONIFRSA-N	318.377	0.729	0	40	DCAB	
CNC(=O)[C@@]12CCO[C@@H]1CCN(S(=O)(=O)c1ccccc1)C2	96038764	VZQGOSKYJPSJSU-UKRRQHHQSA-N	324.402	0.602	0	40	DCAB	
CN(C)C(=O)[C@]1(CCCc2cccnc2)CCCN1C(=O)CN	257318936	VPZZYANKDDUCQZ-KRWDZBQOSA-N	318.421	0.812	0	40	DCAB	
CN(C)S(=O)(=O)N1CCC[C@H]1c1cnc(-c2ncc[nH]2)cn1	257337183	YRTPZVATYWZGLI-LBPRGKRZSA-N	322.394	0.810	0	40	DCAB	
CO[C@H]1CN(S(=O)(=O)c2cn(C)cn2)CC[C@@]12CCCO2	257272195	NBKLOTLXXUJBIC-AAEUAGOBSA-N	315.395	0.379	0	40	DCAB	
CS(=O)(=O)N1CCC2(CCO[C@H]2Cc2cncnc2)CC1	257276799	NVDMDKRUFZEKEU-ZDUSSCGKSA-N	311.407	0.850	0	40	DCAB	
O=S(=O)(N[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O)c1ccccc1	257211920	CBBUWBHXVHBUGX-RBSFLKMASA-N	310.419	0.953	0	40	DCAB	
Cn1nccc1CCC(=O)N[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O	257209464	BQMSHQTVOKUPNP-IIAWOOMASA-N	306.410	0.457	0	40	DCAB	
Cc1c[nH]c([C@H]2COCCN2C(=O)c2cnc(O)nc2O)n1	257227175	FOAFLGZLCXESNI-SECBINFHSA-N	305.294	0.133	0	40	DCAB	
O=C(NCc1cccnc1)[C@@H]1CSc2nccc(=O)n2C1	85473967	HIHZBSJFVPEFPR-NSHDSACASA-N	302.359	0.677	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCC3(CC2)OCCCO3)c1	96025922	URBKTNFRFBDKKB-UHFFFAOYSA-N	301.368	0.338	0	40	DCAB	
CCN1CCC(C(=O)N(C)[C@@H]2COC[C@@H](OC)[C@H]2OC)CC1	585288335	VWOOQIZGKPXZJO-KFWWJZLASA-N	314.426	0.606	0	40	DCAB	
CNC(=O)CC[C@H]1[C@@H](OC)CCCN1C(=O)c1cncnc1	585277352	VDINGBFUJBVUKF-STQMWFEESA-N	306.366	0.622	0	40	DCAB	
Cc1cc(COC(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)on1	101815433	VZWXEPAPHBGNJX-TXFQPVFDSA-N	316.313	0.833	0	40	DCAB	
CN1[C@@H]2CN(Cc3ccccc3F)C[C@@H]2OCCS1(=O)=O	1534639788	CYUNSENFZMYWMA-KGLIPLIRSA-N	314.382	0.670	0	40	DCAB	
CCOc1ccc(Cc2nnc(N3CCOCC3)[nH]c2=O)cc1	5154597	VSVRQYPDCAMKJF-UHFFFAOYSA-N	316.361	0.991	0	40	DCAB	
CNC(=O)CN(c1ccccc1Br)S(C)(=O)=O	19855553	KDJNAZFAIYUUKI-UHFFFAOYSA-N	321.196	0.961	0	40	DCAB	
O=C(N1CCOCC1)N1CCN(c2ccc(C3CC3)nn2)CC1	575609274	TYWJAECSHUGIRY-UHFFFAOYSA-N	317.393	0.928	0	40	DCAB	
C[C@@H](NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccccc1	4337615	ZCIRFVWGGMMUKC-SNVBAGLBSA-N	323.374	0.124	0	40	DCAB	
C=CC(=O)N1CCC(Nc2ccnn2C)(C(=O)N(C)C)CC1	2055772554	UVESGVACXSCESZ-UHFFFAOYSA-N	305.382	0.467	0	40	DCAB	
O=C(NC[C@@H]1CCCO1)[C@H](Cc1ccccc1)n1cnnn1	40480618	VZORCFVLTOVOQC-KBPBESRZSA-N	301.350	0.752	0	40	DCAB	
C[C@@H](CC(=O)O)NC(=O)Nc1cccc(S(N)(=O)=O)c1	40544354	WCPGCQZZMFIQQY-ZETCQYMHSA-N	301.324	0.319	0	40	DCAB	
O=C(NCc1ccc2c(c1)OCO2)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)O	4180332	NHKZEKPKHWHYRD-WVWOOGAGSA-N	317.297	0.686	0	40	DCAB	
CC(C)NC(=O)CSc1ccnc2c1c(=O)n(C)c(=O)n2C	4942239	ALYXOXPUEGYZKU-UHFFFAOYSA-N	322.390	0.249	0	40	DCAB	
Cc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O	6143164	HDMHBHNRWDNNCD-UHFFFAOYSA-N	308.359	0.963	0	40	DCAB	in-vivo
COC(=O)CNC(=O)N1CCc2nc[nH]c2[C@H]1c1cccnc1	20762250	KEQVSWXJJLGNEV-CQSZACIVSA-N	315.333	0.635	0	40	DCAB	biogenic
C[C@H](O)Cn1c(N2CCC[C@H](C)C2)nc2c1c(=O)[nH]c(=O)n2C	102916080	HCCSGHREVNYPGU-UWVGGRQHSA-N	321.381	0.040	0	40	DCAB	
O=C(c1ccncc1)N1C[C@H](N2CCOCC2)[C@@H]2OCCC[C@@H]21	107204057	XZYMJFJSMRUYFM-HRCADAONSA-N	317.389	0.786	0	40	DCAB	
C[C@@H](Cn1cccn1)NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1	42502570	IDHXWDRUBMIVLQ-NWDGAFQWSA-N	314.411	0.059	0	40	DCAB	
Cc1ccc(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cn1	55292989	LKMVVSJCUWXRSX-AWEZNQCLSA-N	323.418	0.335	0	40	DCAB	
CS(=O)(=O)NC[C@H]1CCCN(C(=O)Nc2cccnc2)C1	47565085	VATNECSOZJCPPO-LLVKDONJSA-N	312.395	0.875	0	40	DCAB	
Cc1nc(C)c(CC(=O)N2CCN(S(C)(=O)=O)CC2)s1	44451268	RDBRLNXZRJNHFR-UHFFFAOYSA-N	317.436	0.406	0	40	DCAB	
NC(=O)CN1CCC(NC(=O)NCCOc2ccccc2)CC1	58174736	BYSLWALBLFZOAW-UHFFFAOYSA-N	320.393	0.314	0	40	DCAB	
CC(=O)c1cccc(OC[C@H](O)CN2C(=O)CN(C)C2=O)c1	12988125	NDDNQSCARIPRJG-GFCCVEGCSA-N	306.318	0.523	0	40	DCAB	
Nc1nccnc1C(=O)NCCCNC(=O)c1ccccc1F	63327482	SOGZSTJWDROCOZ-UHFFFAOYSA-N	317.324	0.748	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)N[C@H](C(N)=O)c1ccccc1	14098120	QTXKGCJNMKPGAS-NSHDSACASA-N	309.347	0.796	0	40	DCAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCO)cc1	5591620	QKOFZBYHLLYPCU-UHFFFAOYSA-N	300.380	0.439	0	40	DCAB	
C[C@@H](Sc1nnnn1C)C(=O)NC(=O)NC1CCCCC1	4807691	HUAKNKWUUZIHAK-MRVPVSSYSA-N	312.399	0.849	0	40	DCAB	
CN(C[C@@H]1CCCCO1)Cn1nnn(-c2cccs2)c1=O	71821671	DRGBNEKOZBSVKH-NSHDSACASA-N	309.395	0.949	0	40	DCAB	
NC(=O)[C@H](CNC(=O)c1nccnc1N)Cc1ccc(F)cc1	71826885	QHMZVRLMBLZZBQ-JTQLQIEISA-N	317.324	0.272	0	40	DCAB	
CCCN(CCN(C)C)C(=O)c1ccc(S(=O)(=O)NC)o1	95349104	FGLGUUATXKMAQA-UHFFFAOYSA-N	317.411	0.602	0	40	DCAB	
COC(=O)[C@H](O)CNS(=O)(=O)c1ccc2ccccc2c1	95452533	QTHWHPMPBBUJJP-CYBMUJFWSA-N	309.343	0.652	0	40	DCAB	
CCc1nc([C@@H]2CCCN2C(=O)c2ccc(=O)n(C)n2)no1	78881191	ZKKHYFHOIVUWSK-JTQLQIEISA-N	303.322	0.703	0	40	DCAB	
CCN(CC(=O)NC)S(=O)(=O)c1ccc(OC)c(F)c1	30435965	SNVCSZOADWFWKR-UHFFFAOYSA-N	304.343	0.591	0	40	DCAB	
CN1C(=O)CO[C@H](C(=O)NC[C@@H]2CCCO2)[C@@H]1c1ccccc1	72237993	IKDIPZDDUGZAIS-BPUTZDHNSA-N	318.373	0.880	0	40	DCAB	
Cn1cc(N2Cc3nc(N4CCC(O)CC4)ncc3C2=O)cn1	72260024	CBDWUSBDJDULDI-UHFFFAOYSA-N	314.349	0.332	0	40	DCAB	
O=C(O)c1ccccc1NC(=O)[C@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)O	226347054	NXGUEDMIZJVNAG-WYUUTHIRSA-N	303.270	0.978	0	40	DCAB	
CCN1CCN([C@H](C)CNS(=O)(=O)N2CCC[C@@H]2C)CC1	190908604	LKVNSWIGINNQBN-UONOGXRCSA-N	318.487	0.331	0	40	DCAB	
COCCN1CCO[C@H]2CCN(C(=O)c3c[nH]cn3)CC[C@@H]21	96082201	CBELJQWCCYIZMB-KBPBESRZSA-N	308.382	0.362	0	40	DCAB	
CN(C)C(=O)[C@@H]1C[C@]2(CCCN(C(=O)c3ccno3)C2)CO1	96224840	UGOXOTNJVDPRSY-WFASDCNBSA-N	307.350	0.774	0	40	DCAB	
COCCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1cc(C)on1	96064674	KSDHEFAIWMMUFM-CHWSQXEVSA-N	307.350	0.835	0	40	DCAB	
O=C(c1ncccn1)N1CCO[C@@H](CCc2cc(O)ncn2)C1	257293430	QPKKPBTTZZOPNO-LBPRGKRZSA-N	315.333	0.446	0	40	DCAB	
COCC(=O)N1CC[C@@H](c2ccnc(Nc3cnccn3)n2)C1	257312886	UQBMBLSOVPAUIV-LLVKDONJSA-N	314.349	0.973	0	40	DCAB	
CCS(=O)(=O)NCc1cnc(CC2CCN(C)CC2)cn1	257236013	HAMBFRXMSGTBGA-UHFFFAOYSA-N	312.439	0.800	0	40	DCAB	
CCCCNC(=O)[C@H](C)N1CC[C@H](c2cc(O)nc(O)n2)C1	585140774	JJPWTNSGDLSSHQ-QWRGUYRKSA-N	308.382	0.982	0	40	DCAB	
CC(=O)N1C[C@H](O)C[C@H]1C(=O)N1CC[C@@H]2OC(C)(C)C[C@@H]2C1	585286521	UCJBPVVVXNSZMM-MQYQWHSLSA-N	310.394	0.384	0	40	DCAB	
CCOc1ccc(NC(=O)C[C@@H](NC[C@H](C)O)C(=O)O)cc1	5257844	FFFYTLUCYIJLLB-GXFFZTMASA-N	310.350	0.838	0	40	DCAB	
COc1ccc(Cl)cc1C(=O)NCCNS(C)(=O)=O	29677982	JOTNNUWRJLRACD-UHFFFAOYSA-N	306.771	0.628	0	40	DCAB	
C[C@@H](C(=O)NC1=NCCS1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O	101273441	FGKNYHBWMACBRP-GUBZILKMSA-N	307.375	0.545	0	40	DCAB	
C[C@@H](O)CN(C[C@@H](C)O)S(=O)(=O)c1cccc(C(=O)O)c1	1760461	PEXQYICVGWLGEL-NXEZZACHSA-N	317.363	0.137	0	40	DCAB	
COc1ccc(CNc2c(N3CCN(C)CC3)c(=O)c2=O)cc1	101684858	AXODDLGKWRMXAU-UHFFFAOYSA-N	315.373	0.655	0	40	DCAB	
Cc1cccc(CN2C(=O)C[C@@H]3[C@@H]2CCN3S(C)(=O)=O)n1	107198776	OUOSCVMCTRUZEL-QWHCGFSZSA-N	309.391	0.525	0	40	DCAB	
C[C@@H](OC(=O)CCS(=O)(=O)c1ccccc1Cl)C(N)=O	2663307	WDMMUFKPINAGIC-MRVPVSSYSA-N	319.766	0.921	0	40	DCAB	
C[C@H](Sc1nccn1C)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1	29997150	MZGUWTRXMJUXAJ-VHSXEESVSA-N	317.436	0.546	0	40	DCAB	
COc1ccnc(N2CCN(C(=O)c3ncccc3O)CC2)n1	69327395	XMDXJJTWRQHVQH-UHFFFAOYSA-N	315.333	0.548	0	40	DCAB	
CN1C(=O)[C@@H]2[C@H]3O[C@@H]([C@H]4ON=C(c5ccc(F)cc5)[C@@H]34)[C@H]2C1=O	105631759	XKRLLAMVOQVICS-GIACCSKYSA-N	316.288	0.557	0	40	DCAB	
C[C@H](c1nc(N)nc(Nc2ccccc2)n1)N1CCNC(=O)C1	12517539	MJDKXOXXUQYZFB-SNVBAGLBSA-N	313.365	0.690	0	40	DCAB	
CN(C)C(=O)CN1CC[C@@H]2CN(c3nccs3)C[C@H]2C1=O	107254331	RSMJGEAQSOQXMJ-GHMZBOCLSA-N	308.407	0.516	0	40	DCAB	
COC[C@]1(C)NC(=O)N(CC(=O)N2[C@@H](C)CCC[C@H]2C)C1=O	106764483	ZWQZYZBLJVRZLX-RWSFTLGLSA-N	311.382	0.733	0	40	DCAB	
CNS(=O)(=O)c1cccc(C(=O)N(CCOC)C2CC2)c1	44955490	XNPUZRKVFOHABP-UHFFFAOYSA-N	312.391	0.846	0	40	DCAB	
C[C@@H](OCC1CC1)C(=O)N1CCC(N(C)S(C)(=O)=O)CC1	58306465	UXCIYOCLCNZHRD-LLVKDONJSA-N	318.439	0.684	0	40	DCAB	
NS(=O)(=O)c1ccc(NC(=O)CSc2ncccn2)cc1	3346184	IDLFWVFBRUIZHU-UHFFFAOYSA-N	324.387	0.855	0	40	DCAB	
Cc1cc(C)n(C[C@@H](C)CNC(=O)Cn2nc(O)ccc2=O)n1	48278011	UVLFSKXOPJMCKJ-JTQLQIEISA-N	319.365	0.215	0	40	DCAB	
CC(=O)N[C@@H]1CCCN(C(=O)NCc2cccnc2N(C)C)C1	65554646	FKULORPEZJONEK-CQSZACIVSA-N	319.409	0.958	0	40	DCAB	
CNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc2c(c1)OCCO2	4925829	TVAWIVNDOCVIKH-MRVPVSSYSA-N	308.290	0.459	0	40	DCAB	
CCNS(=O)(=O)[C@@H]1CCN(C(=O)c2ccc(F)cc2)C1	92570280	TYFUPZMNMQVYMZ-GFCCVEGCSA-N	300.355	0.980	0	40	DCAB	
CN(CC(=O)NCCc1cc2ccccc2o1)S(C)(=O)=O	96417055	CKHJYMBIEBZOOY-UHFFFAOYSA-N	310.375	0.983	0	40	DCAB	
CC(C)(O)CN1CCN(C(=O)c2cn3cccnc3n2)CC1	72269657	DOFSNLIVECSQAR-UHFFFAOYSA-N	303.366	0.258	0	40	DCAB	
C[C@H](NC(=O)CNC[C@@H]1CN(C)CCO1)c1ccc(F)cc1	72267904	YTUCELNNIBBZSI-SWLSCSKDSA-N	309.385	0.923	0	40	DCAB	
O=C1CCC(=O)N1CCNS(=O)(=O)c1ccc(Cl)s1	72991545	KSODBOWOCYUDNT-UHFFFAOYSA-N	322.795	0.829	0	40	DCAB	
CO[C@@H]1CCCN(C(=O)[C@@H](NS(C)(=O)=O)C(C)(C)C)C1	95972003	MZIISMXSEUMGGC-GHMZBOCLSA-N	306.428	0.588	0	40	DCAB	
Cc1nn2c(nc1=O)-c1ccccc1N1C(=O)CC[C@@]12C(=O)O	89499470	KLCOQVAUBXCGFU-OAHLLOKOSA-N	312.285	0.492	0	40	DCAB	
O=C1[C@H]2[C@H](C(=O)N1c1cccnc1)[C@@]1(C3OCCO3)C=C[C@H]2O1	409299674	RLIPDQSKILNMKG-DSZLRUIBSA-N	314.297	0.268	0	40	DCAB	
CNC(=O)[C@@]12CCOC[C@@H]1CN(C(=O)NCC1(C)CCC1)C2	1553338140	KPGWNLJWALGWKA-BLLLJJGKSA-N	309.410	0.971	0	40	DCAB	
COCC(=O)N1CCC(c2cccc(CCC(N)=O)n2)CC1	72360492	XFIBXUBAZXYNKZ-UHFFFAOYSA-N	305.378	0.852	0	40	DCAB	
O=C(O)c1cccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@](CO)(O4)[C@@H]3C2=O)c1	222254798	RTOIUVQMNQZCCM-BUWBCJGYSA-N	315.281	0.190	0	40	DCAB	
O=C(CCc1nnc(O)[nH]c1=O)NCc1c(F)cccc1F	96230959	ACHOKWJSFNWSBD-UHFFFAOYSA-N	310.260	0.398	0	40	DCAB	
Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(n2ccnn2)CC1	536724482	GOCUTMLKRJVVFO-UHFFFAOYSA-N	324.410	0.654	0	40	DCAB	
Cc1ccc(CC(=O)N[C@@H]2CC[C@@H](N3CCOCC3)[C@@H]2O)s1	257315886	VDDRDKIXKSNIKM-IIAWOOMASA-N	324.446	0.939	0	40	DCAB	
CNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)c2ccc(C)cc2)C1	257312212	UMWPPTSHBNDIPJ-HNNXBMFYSA-N	317.389	0.662	0	40	DCAB	
Cc1nccnc1CC[C@H]1COCCN1C(=O)Cn1ccnc1	257203722	ARJAWPMBIRBOQX-AWEZNQCLSA-N	315.377	0.842	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CCO[C@H](c2ccnc(C)n2)C1	257324224	WNSSELDXKACVJF-ZDUSSCGKSA-N	314.411	0.745	0	40	DCAB	
CCCCNC(=O)[C@H](C)S(=O)(=O)c1nnc2ccccn12	47656686	KOVNEIBJXWCIBO-JTQLQIEISA-N	310.379	0.808	0	40	DCAB	
O=S(=O)(Cc1cccc(F)c1)NCC1(O)CCOCC1	70638935	ZDQZSNZZGSTTEI-UHFFFAOYSA-N	303.355	0.787	0	40	DCAB	
C[C@H]1NCCC[C@@H]1NS(=O)(=O)c1ccc2c(c1)OCCO2	91496826	NJDQQIQXLPAJDM-PWSUYJOCSA-N	312.391	0.877	0	40	DCAB	
c1ccc(CN2CCO[C@H]3CN(CCn4cncn4)C[C@@H]32)cc1	89835004	UWYDCLQLZWCBLW-IRXDYDNUSA-N	313.405	0.863	0	40	DCAB	
COc1cccc(C(=O)N2CCC3(CC2)NC(=O)N(C)C3=O)c1	16915580	ZIZLXTNOELUWSS-UHFFFAOYSA-N	317.345	0.852	0	40	DCAB	
O[C@@H]1CCN(Cc2noc3c2C[C@H](NCc2cn[nH]c2)CC3)C1	2055730179	IPEBXLGISUGUNO-CHWSQXEVSA-N	317.393	0.611	0	40	DCAB	
C[C@@H](C1CC1)N(C)CC(=O)N1C[C@@H](C(N)=O)Oc2ccccc21	30971238	NIUZIWCOHFOZQB-NHYWBVRUSA-N	317.389	0.996	0	40	DCAB	
Cc1noc(C)c1C(=O)N1CCCN(S(C)(=O)=O)CC1	45319254	JSSMCHFHIWHKKD-UHFFFAOYSA-N	301.368	0.399	0	40	DCAB	
Cc1cccc(N(CC(=O)N2CCOCC2)S(C)(=O)=O)c1	786685	PDNRACBRRDLZRO-UHFFFAOYSA-N	312.391	0.620	0	40	DCAB	
CCN(CC)C[C@H](O)CNC(=O)[C@@H]1COc2ccccc2O1	2679838	ZVAXTJMUCHBWPY-DOMZBBRYSA-N	308.378	0.645	0	40	DCAB	
CN(C)C[C@H](O)COc1cccc(OC[C@@H](O)CN(C)C)c1	358425	ZFHISOYCJCHVCX-KBPBESRZSA-N	312.410	0.289	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)NCC(C)C)ccc1OC	8475968	FAEIVBBUCRKWLC-UHFFFAOYSA-N	300.380	0.989	0	40	DCAB	
COc1cccc(CO[C@@H](C)C(=O)N2CC[C@@H](C(N)=O)C2)c1	41126291	ZGBCNWCHLIRICT-WCQYABFASA-N	306.362	0.934	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NCCC1=CCCCC1	423260	PJNFVMDRUCKBDQ-UHFFFAOYSA-N	313.379	0.540	0	40	DCAB	
O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]2C1=O)C31CC1)c1ccncc1	100499357	QWNBYHIXRNOAAV-ZDEQEGDKSA-N	309.325	0.924	0	40	DCAB	
Cc1cc(NC(=O)CN2CCC(N3CCNC3=O)CC2)on1	53283578	JYNWWVIXZVWKDA-UHFFFAOYSA-N	307.354	0.411	0	40	DCAB	
O=C1[C@H]2[C@@H]3C[C@H]([C@H](O)[C@H]3O)[C@H]2C(=O)N1c1cccc(Cl)c1	100927004	JHVMYMCZPFIKFZ-PJGZEUCASA-N	307.733	0.817	0	40	DCAB	
Cn1cc(CNC(=O)CCS(=O)(=O)c2ccccc2)cn1	2809167	TZQTVYQXNMTZHG-UHFFFAOYSA-N	307.375	0.900	0	40	DCAB	
c1cn2c(n1)CN([C@H]1CCOC1)C[C@H](CN1CCOCC1)C2	107776508	FZJKNIXBGPNDNO-CABCVRRESA-N	306.410	0.436	0	40	DCAB	
Cn1ncc2c(N3CCN(C(=O)c4ccoc4)CC3)ncnc21	23463131	CWYBIRVQLFDDJR-UHFFFAOYSA-N	312.333	0.919	0	40	DCAB	
Cc1noc(C2CCN(CC(=O)N3CCO[C@@H](C)C3)CC2)n1	54677970	RPUZXPRUNLLDCV-NSHDSACASA-N	308.382	0.805	0	40	DCAB	
C[C@H]1CN([C@H](C)CNS(=O)(=O)c2cnn(C)c2)C[C@@H](C)O1	106074450	VQYMSFNJGAHFNG-UTUOFQBUSA-N	316.427	0.196	0	40	DCAB	
COC(=O)C1=NN(N=O)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12	101020912	PZCCVITWUIVBNF-MWLCHTKSSA-N	316.273	0.379	0	40	DCAB	
CCOC(=O)[C@@H](C)N1CCC[C@@H](C(=O)N(C)CCOC)C1	106764078	XWKCJHFLIQFWLJ-CHWSQXEVSA-N	300.399	0.755	0	40	DCAB	
CCN1CCC[C@@H]1CNC(=O)Cn1nnc2ccccc2c1=O	44890060	PBOHKEGZDNJHSY-GFCCVEGCSA-N	315.377	0.392	0	40	DCAB	
CC(C)Cc1noc(CN2CCC(C(=O)NC[C@@H](C)O)CC2)n1	44951023	POXZPTPMZSZUDE-GFCCVEGCSA-N	324.425	0.977	0	40	DCAB	
Cn1nc(C(=O)Nc2ncn(Cc3ccccc3)n2)ccc1=O	58370202	FOPKRVLCGKIETN-UHFFFAOYSA-N	310.317	0.672	0	40	DCAB	
O=C(O)CCNC(=O)CCCn1nnc2ccccc2c1=O	2326137	VAMNKYBMTAOVSS-UHFFFAOYSA-N	304.306	0.163	0	40	DCAB	
O=C(NCCNc1cnccn1)c1ccnc(-n2ccnc2)c1	48320554	DZNXEAGBWUOSQY-UHFFFAOYSA-N	309.333	0.899	0	40	DCAB	
COc1cc(C)nc(N2CCN(C(=O)c3cnccn3)CC2)n1	69621263	IULWVQNXBXAOLB-UHFFFAOYSA-N	314.349	0.546	0	40	DCAB	
O=C(Cn1[nH]c(=O)ccc1=O)N(Cc1ccncc1)C1CC1	89765116	SLJXVRRRLAUMBF-UHFFFAOYSA-N	300.318	0.123	0	40	DCAB	
CN1N=C(C(=O)OCC(=O)NC2CCCCCC2)CCC1=O	17734553	DOSMOODNZUBEGC-UHFFFAOYSA-N	309.366	0.977	0	40	DCAB	
CCOC[C@H](O)CN1CCN(C(=O)Cc2ccccc2F)CC1	69739939	MPWRHFVKSUETML-OAHLLOKOSA-N	324.396	0.910	0	40	DCAB	
COC(=O)CNC(=O)COC(=O)COc1ccc(Cl)cc1	6579150	IUTXPXXCHWJKKL-UHFFFAOYSA-N	315.709	0.551	0	40	DCAB	
CCS(=O)(=O)N1CC2(C1)OCC[C@H]2COc1cccnc1	306133095	MBOFCQDQMLRGTM-LBPRGKRZSA-N	312.391	0.901	0	40	DCAB	
O=C(Cn1nnc2ccccc21)NCc1nnc2ccccn12	6851568	HENCIZPXADFZBI-UHFFFAOYSA-N	307.317	0.790	0	40	DCAB	
CC[C@@H](CO)NC[C@H](O)COCc1ccc(OC)c(OC)c1	6949337	WKVXFLZYMPZSLW-KBPBESRZSA-N	313.394	0.942	0	40	DCAB	
CC1CCN(C[C@@H](O)CNC(=O)NCc2ccncc2)CC1	67581250	UHHLFRDKTJFQKK-HNNXBMFYSA-N	306.410	0.974	0	40	DCAB	
NC(=O)[C@H]1CCCN(C(=O)COC(=O)c2ccccc2F)C1	7398343	QVQJDSRWXWKBKT-JTQLQIEISA-N	308.309	0.706	0	40	DCAB	
O=C(Cn1cnc2cc(Cl)ccc2c1=O)N1CCOCC1	9724602	QLDKBOVKQJWYAU-UHFFFAOYSA-N	307.737	0.909	0	40	DCAB	
Cn1ccnc1CN1CCCN(C(=O)c2ccc(=O)[nH]c2)CC1	72279607	RWATUCYJAQJRBY-UHFFFAOYSA-N	315.377	0.457	0	40	DCAB	
Cc1cc(C(=O)NCCCN2CCOCC2)nc(N(C)C)n1	72241199	RCIXFHUMPYAHBV-UHFFFAOYSA-N	307.398	0.303	0	40	DCAB	
COC(=O)[C@H]1C[C@H](O)CN1Cc1cnn(C)c1C(F)(F)F	188610570	KBNFIHJSYLCNFZ-DTWKUNHWSA-N	307.272	0.547	0	40	DCAB	
COCCn1nnnc1CN1CCN(c2ccccc2F)CC1	35311191	JOKDGQMBHRLJGM-UHFFFAOYSA-N	320.372	0.781	0	40	DCAB	
COc1ccccc1NC(=O)CN(C)S(=O)(=O)N(C)C	225962575	SHANOGQKLQWMNQ-UHFFFAOYSA-N	301.368	0.372	0	40	DCAB	
COc1cccc(-c2cc(C(=O)O)c(=O)n(CC(N)=O)n2)c1	225963165	QUGMIHUDHSSIDZ-UHFFFAOYSA-N	303.274	0.102	0	40	DCAB	
CN1C[C@H]2N(c3ncccn3)CCC[C@@]2(C(=O)NCC2CC2)C1	96251186	BXMSAQHITSZHOD-RHSMWYFYSA-N	315.421	0.903	0	40	DCAB	
CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(N)=O	96319135	VDCZEFZKFQWHLK-CYBMUJFWSA-N	307.350	0.539	0	40	DCAB	
CN(C)CCNC(=O)[C@@H]1CC(=O)N(c2n[nH]c3ccccc23)C1	95475517	FXCWSWILZCBIJY-LLVKDONJSA-N	315.377	0.594	0	40	DCAB	
CC(C)CCN1C[C@@H]2Oc3ncccc3S(=O)(=O)N[C@@H]2C1	514290383	ZSVZRLFNZKGOAB-NEPJUHHUSA-N	311.407	0.851	0	40	DCAB	biogenic,in-vitro
O=S(=O)(C1CC1)N1CC[C@H]2[C@H]1CCN2c1ncc(F)cn1	96184527	MYLVCAHMYDOTQK-NWDGAFQWSA-N	312.370	0.761	0	40	DCAB	
Cc1noc(-c2cccnc2N2CCCN(CCO)CC2)n1	95403210	VFKFXKRIMDZITK-UHFFFAOYSA-N	303.366	0.944	0	40	DCAB	
COc1ncc(Br)cc1C(=O)NS(C)(=O)=O	149214973	HVXLZVMQKYFICM-UHFFFAOYSA-N	309.141	0.542	0	40	DCAB	
O=C(CN1CCN(CCO)CC1)N1CCCC[C@H]1c1ccn[nH]1	257214428	CLYKICKFYCRQSZ-HNNXBMFYSA-N	321.425	0.073	0	40	DCAB	
Cc1cccnc1C(=O)N(C)[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O	257242530	ICZDXDAGAFTNBO-IIAWOOMASA-N	319.405	0.686	0	40	DCAB	
COc1cc(CCC(=O)N2CCOC[C@@H]2c2ccn[nH]2)on1	257226510	FKXBYGABBDZRQD-GFCCVEGCSA-N	306.322	0.939	0	40	DCAB	
CN(C)[C@H]1CCN(S(=O)(=O)c2cccc(F)c2)CC[C@@H]1O	257264159	LTEBPHDXTPEJSZ-KBPBESRZSA-N	316.398	0.901	0	40	DCAB	
Cc1nn(C)cc1C(=O)N(C)[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O	257254899	KFENCLLKOOCUMJ-RBSFLKMASA-N	306.410	0.788	0	40	DCAB	
Cc1cc(O)nc([C@@H]2CN(C(=O)CCn3ccnc3)CCO2)n1	257210744	BVZCUWHBCILUTD-LBPRGKRZSA-N	317.349	0.677	0	40	DCAB	
COc1nc(OC)nc(N2CC[C@@H](c3nccc(C)n3)C2)n1	257338677	YYMIXVVWSAHBGG-SNVBAGLBSA-N	302.338	0.981	0	40	DCAB	
Cn1cccc1C(=O)N[C@@H]1CCCC[C@@H](N2CCOCC2)[C@@H]1O	257246235	ITFKKXUSAVFLOC-IIAWOOMASA-N	321.421	0.759	0	40	DCAB	
CS(=O)(=O)N1CCN(c2nccc(-c3cccnc3)n2)CC1	96162776	ACXNHSGAZOWNFI-UHFFFAOYSA-N	319.390	0.620	0	40	DCAB	
CO[C@H](CNC(=O)CN1C(=O)CCC1=O)c1cccc(F)c1	96388010	AEHKEIAXNGIEAC-GFCCVEGCSA-N	308.309	0.778	0	40	DCAB	
O=C1N[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1nc2ccccc2[nH]1	575423865	SETZMCQDFLWRFE-GHMZBOCLSA-N	306.347	0.254	0	40	DCAB	
CCS(=O)(=O)N[C@H]1CCCN(c2ncnc3c2cnn3C)C1	65415621	CPBSHLMFKYQIKE-JTQLQIEISA-N	324.410	0.271	0	40	DCAB	
N[C@@H](CS[C@@H]1CC(=O)N(c2cccc(F)c2)C1=O)C(=O)O	16899870	ZOZJVPXVPDHDOS-VHSXEESVSA-N	312.322	0.603	0	40	DCAB	
CN1c2ccc(NC(=O)[C@H]3CCOC3)cc2N(C)S1(=O)=O	390827604	ZQODAOQUYBVXFT-VIFPVBQESA-N	311.363	0.792	0	40	DCAB	
CNC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1	3230581	IHFYESFSLWHJMK-QPJJXVBHSA-N	310.375	0.467	0	40	DCAB	
Cn1cc(C(=O)N2CCC[C@@H](COc3ncccn3)C2)nn1	1775995301	MUJNSUYGIXYLDO-LLVKDONJSA-N	302.338	0.536	0	40	DCAB	
CN(C)CCN1C(=O)CCC12CCN(C(=O)C1CC(O)C1)CC2	1565544669	NRHCLFXKJIVKLF-UHFFFAOYSA-N	323.437	0.303	0	40	DCAB	
COc1ccc(C(=O)O[C@@H](C)C(=O)N2CCOCC2)c(O)c1	28698921	PPTIIUFOMVXNCZ-JTQLQIEISA-N	309.318	0.805	0	40	DCAB	
CSCC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC=O)C(=O)O	1576197	QXQWSZPNISDOON-OLZOCXBDSA-N	324.402	0.666	0	40	DCAB	
O=C(Cc1cc2ccccc2[nH]c1=O)N[C@H]1CCS(=O)(=O)C1	40535423	NEHFYJNNJOECCK-LBPRGKRZSA-N	320.370	0.374	0	40	DCAB	
Cc1nc2ccccc2c(C)c1CC(=O)NN1CC(=O)NC1=O	29018163	VSQAMAXCFCJAGC-UHFFFAOYSA-N	312.329	0.977	0	40	DCAB	
O=C([C@@H]1CCCN(c2ccc3nncn3n2)C1)N1CCOCC1	32106553	QHUWDEPYGWCDRS-GFCCVEGCSA-N	316.365	0.200	0	40	DCAB	
N[C@@H](CS[C@H]1CC(=O)N(c2ccccc2F)C1=O)C(=O)O	100855980	NPUNKDFNKVITGB-WPRPVWTQSA-N	312.322	0.603	0	40	DCAB	
O=C(NC[C@]1(N2CCOCC2)CCSC1)c1ccc(=O)[nH]c1	41419634	PGTGZISMZBWQFN-OAHLLOKOSA-N	323.418	0.313	0	40	DCAB	
NC(=O)[C@H]1CCN(C(=O)C[C@@H]2Sc3ccccc3NC2=O)C1	53893295	HOIBDMGSIYGWFT-CABZTGNLSA-N	319.386	0.823	0	40	DCAB	
COC(=O)NCC(=O)OCC(=O)N[C@H](C)[C@H]1C[C@H]2CC[C@H]1C2	107339587	DFCVUJROQKAQNO-NOOOWODRSA-N	312.366	0.827	0	40	DCAB	
CN(C)C(=O)N1CCC(C(=O)NCCN2CCCCC2)CC1	44529589	ZZVUWQRLUINDSV-UHFFFAOYSA-N	310.442	0.982	0	40	DCAB	
CNC(=O)COC(=O)COc1ccc2c(C)cc(=O)oc2c1	3361011	QMULNUWJBLMUOM-UHFFFAOYSA-N	305.286	0.769	0	40	DCAB	
COc1ccc(CCC(=O)N2CCN([C@H](C)C(N)=O)CC2)cc1	58225180	TXYWVGDTMMVSCJ-CYBMUJFWSA-N	319.405	0.646	0	40	DCAB	
O=C(/C=C/c1ccc2c(c1)OCCO2)N[C@@H]1CCS(=O)(=O)C1	48248297	VHXHMKWAWNTVSL-FXMSTWTQSA-N	323.370	0.774	0	40	DCAB	
Cc1noc(C)c1CN1CCN(C(=O)c2ccnn2C)CC1	63506081	OSEKVWVUUFWYSI-UHFFFAOYSA-N	303.366	0.983	0	40	DCAB	
CCc1nnc2n1CCN([C@H](C)C(=O)Nc1cc(C)on1)C2	69528309	ABXYHTFAPANJEL-SNVBAGLBSA-N	304.354	0.980	0	40	DCAB	
Cc1cc(C)cc(OCC(=O)OCC(=O)N2CCNC2=O)c1	6026624	JWZLYAVRTWHKMM-UHFFFAOYSA-N	306.318	0.777	0	40	DCAB	
COC(=O)c1cccc(S(=O)(=O)N2CCCn3ncnc32)c1	69655144	IWXSJHPAKBKHQP-UHFFFAOYSA-N	322.346	0.664	0	40	DCAB	
NS(=O)(=O)c1ccc(CNC(=O)NCc2cc[nH]n2)cc1	65439762	LGGXTVIQYSPEJZ-UHFFFAOYSA-N	309.351	0.057	0	40	DCAB	
CC(C)N(C)S(=O)(=O)N1CCCN(C[C@@H]2CCCO2)CC1	65406052	LJSCWPSOGWXFJU-AWEZNQCLSA-N	319.471	0.758	0	40	DCAB	
CCN1CCN(C(=O)N[C@@H]2CCCN(c3ncccn3)C2)CC1	65439793	ZTKZLHFQNLZZLM-CQSZACIVSA-N	318.425	0.793	0	40	DCAB	
Cc1cccc(C(=O)OCC(=O)N2CCC(C(N)=O)CC2)c1O	7701571	MQTSHZKNEPFUKU-UHFFFAOYSA-N	320.345	0.581	0	40	DCAB	
C[C@H](NC(=O)CN(C)[C@@H]1CCS(=O)(=O)C1)c1ccccc1	7735597	XIEASSRDCIKGFP-GXTWGEPZSA-N	310.419	0.983	0	40	DCAB	
Cc1sc(C(=O)O)cc1S(=O)(=O)N1CCC[C@@H]1C(N)=O	71415407	MEZPNMPHJBVJDX-SSDOTTSWSA-N	318.376	0.393	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCN2CCCC[C@@H]2C1	71839860	AQPNWICGBZHVEG-GFCCVEGCSA-N	320.393	0.001	0	40	DCAB	
CCN(CCC(=O)Nc1ccc2c(c1)OCO2)CC(=O)NC	71818879	HCIPUHPYRFMXFP-UHFFFAOYSA-N	307.350	0.812	0	40	DCAB	
CC(C)c1nc2c(n1C)CCN(CCN1C(=O)CNC1=O)C2	72268361	LQNQOEHSYIUAGB-UHFFFAOYSA-N	305.382	0.453	0	40	DCAB	
C[C@H](O)CNC(=O)c1cccc(OCCCN2CCOCC2)c1	97117387	ZYABMQCCXPOPGR-AWEZNQCLSA-N	322.405	0.898	0	40	DCAB	
Cc1cc([C@@H]2CCCN(C(=O)CN3CCCNC3=O)C2)n[nH]1	78902104	APOFNTHHUDFDRK-GFCCVEGCSA-N	305.382	0.839	0	40	DCAB	
CCCC(=O)N1CCCC[C@H]1C(=O)N(C)C[C@H](O)COC	75092810	HUUIXYFWJLQHSS-STQMWFEESA-N	300.399	0.633	0	40	DCAB	
COCCN1CCC[C@H](NC(=O)C(=O)Nc2cccnc2)C1	78602747	FFNWAGVGKLJCLW-ZDUSSCGKSA-N	306.366	0.247	0	40	DCAB	
CCn1nncc1C(=O)N1CCN(c2cnccc2C)CC1	329210459	ZOPGXDDITSLYLH-UHFFFAOYSA-N	300.366	0.964	0	40	DCAB	
O=C(NCCc1nnc2n1CCC2)c1nnc2ccccc2n1	568094645	KUCLHLCQGPSIJV-UHFFFAOYSA-N	309.333	0.535	0	40	DCAB	
Cc1ccc(N2CC[C@H]3[C@H](C[C@@H](Cn4cncn4)N3C)C2)nn1	96064389	YGNCOZJTKXYQKL-ILXRZTDVSA-N	313.409	0.976	0	40	DCAB	
COCCn1cc2c(n1)[C@@H](CNC(=O)c1ccncn1)OCC2	96044325	JXPWBVOBVYHXHV-CYBMUJFWSA-N	317.349	0.363	0	40	DCAB	
CN(C)S(=O)(=O)N1CC[C@]2(C1)C(=O)NC[C@H]2c1ccccc1	96161451	DRXHCYZZKSNVJU-DZGCQCFKSA-N	323.418	0.399	0	40	DCAB	
CC(C)NC(=O)N1CCN(CC2CC2)C[C@]2(CNC(=O)C2)C1	96036019	CABWFQYGGOWNTJ-INIZCTEOSA-N	308.426	0.638	0	40	DCAB	
CC(=O)N1C[C@H]2C[C@H]3[C@](C1)(CN(CC(C)C)S3(=O)=O)O2	96264074	OGWGZJZHEILHMU-AGIUHOORSA-N	302.396	0.046	0	40	DCAB	
CNC(=O)[C@H]1COC2(CN(C3CCOCC3)C2)CN1CC1CC1	585109465	RGRSVKMVHUPLHB-OAHLLOKOSA-N	323.437	0.077	0	40	DCAB	
CCOC(=O)N1CCN(C[C@H](O)CN2CCC(C)CC2)CC1	65167062	NBHCPBHURUDTAQ-OAHLLOKOSA-N	313.442	0.853	0	40	DCAB	
Cc1nc(CN2CCN(C(=O)Cc3c(C)noc3C)CC2)no1	69514107	FJHDKHPEZPIWNS-UHFFFAOYSA-N	319.365	0.870	0	40	DCAB	
CCCCCCNC(=S)N(CCO)[C@H]1CCS(=O)(=O)C1	5614763	VXBMPCQHWRMJMN-LBPRGKRZSA-N	322.496	0.923	0	40	DCAB	
COC(=O)[C@@H]1C(=O)[C@@H](C(=O)OC)[C@H]2CCCC3CCC[C@@H]1N32	5759405	PUSOSPKVIFCHMP-DMGDTADUSA-N	309.362	0.923	0	40	DCAB	
S=C(NCc1ccccc1)NNC(=S)N1CCOCC1	13547321	VTYAQXPCDWMLFJ-UHFFFAOYSA-N	310.448	0.772	0	40	DCAB	
Cc1c(CN2CCC[C@@]2(C)C(=O)N2CCOCC2)cnn1C	19746782	QCWXYMSNPQMDLW-INIZCTEOSA-N	306.410	0.942	0	40	DCAB	
Cc1cccc(N2C(=O)C[C@@H](SC[C@@H](N)C(=O)O)C2=O)c1	19765538	HBIKEUQQQJEUEJ-GHMZBOCLSA-N	308.359	0.772	0	40	DCAB	
O=C(c1ccccn1)N1CCN(c2ncc(F)cn2)C(=O)C1	1775986102	VNHOCWHERTXQMB-UHFFFAOYSA-N	301.281	0.500	0	40	DCAB	
COCCCNS(=O)(=O)c1ccc(CNC(C)=O)cc1	35670836	QTJIMMJCPYSAQJ-UHFFFAOYSA-N	300.380	0.638	0	40	DCAB	
O=C(c1csnn1)N1C[C@H]2CN(c3ccoc3)C(=O)[C@H]2C1	1565545508	HTJHXDCMJUHIED-WPRPVWTQSA-N	304.331	0.866	0	40	DCAB	
O=C(c1cc[nH]n1)N1CCO[C@]2(COCCN(CC3CC3)C2)C1	2055815491	WLFMPSSQYOSJPT-INIZCTEOSA-N	320.393	0.363	0	40	DCAB	
O=C(CN1CCC(Oc2ccn3nccc3n2)CC1)NC1CC1	2298100654	FSNDDBAFFATEST-UHFFFAOYSA-N	315.377	0.851	0	40	DCAB	
CCOC(=O)Cn1c(=O)nc2n1C(=O)N(c1ccccc1)C2	32087671	BXRGWCACWRWNQZ-UHFFFAOYSA-N	302.290	0.596	0	40	DCAB	
CS(=O)(=O)N[C@H]1CCCN(C(=O)/C=C/c2cccnc2)C1	29199436	LEOVIERDXNOWKL-YBJDMEARSA-N	309.391	0.635	0	40	DCAB	
CC(=O)NCCNC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1	20745381	HRFYUUTUFQEKGE-NSHDSACASA-N	323.780	0.945	0	40	DCAB	
COC(=O)CCNC(=O)c1cc(-n2cnnn2)ccc1Cl	20721383	FIJRSBLLJMGVEN-UHFFFAOYSA-N	309.713	0.609	0	40	DCAB	
CN1C(=O)c2ccccc2N[C@H]1c1cn(C)c(=O)n(C)c1=O	32769280	ZDVZTXFDFLTTCR-GFCCVEGCSA-N	300.318	0.280	0	40	DCAB	
O=C1CC[C@@H](C(=O)NC[C@H]2CCN(CCc3ccccc3)C2)N1	103133550	SJBXGCOMBFOESC-CVEARBPZSA-N	315.417	0.946	0	40	DCAB	
COCCNC(=O)N1CCC(C(=O)NCc2ccco2)CC1	69454792	RZIXAHBZLTZICJ-UHFFFAOYSA-N	309.366	0.964	0	40	DCAB	
Cc1nc(C)n(C[C@@H]2CCCN2CC(=O)N2CCOCC2)n1	69493124	LTROXEUWPVJFFU-AWEZNQCLSA-N	307.398	0.218	0	40	DCAB	
CCONC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	22874233	TWQRFPLTYTZIOB-SNVBAGLBSA-N	306.318	0.878	0	40	DCAB	
CC(C)CCNC(=O)Cn1nc(N2CCOCC2)ccc1=O	61721838	BBNJRRKMSZNGLW-UHFFFAOYSA-N	308.382	0.242	0	40	DCAB	
CCN1C(=O)C[C@H](N(C)CC(=O)Nc2cccc(OC)c2)C1=O	25059239	FWZONMFGJXQBPP-ZDUSSCGKSA-N	319.361	0.713	0	40	DCAB	
NS(=O)(=O)N1CCC[C@@H]1C(=O)NCC1(c2ccccc2)CC1	56390553	YGUHBSBMKUKZGT-CYBMUJFWSA-N	323.418	0.502	0	40	DCAB	
NC(=O)[C@@H]1CCCCN1CCCc1nnnn1-c1ccccc1	58131233	CBMBEUBOLYICQT-AWEZNQCLSA-N	314.393	0.935	0	40	DCAB	
Cc1ccn2cc(C(=O)N[C@@H](C)C(=O)N3CCOCC3)nc2c1	58225222	DGHKDBYEKMJOJF-LBPRGKRZSA-N	316.361	0.620	0	40	DCAB	
C[C@@H]1CN(C(=O)CS(=O)(=O)c2ccc(F)c(F)c2)CCO1	44948317	OGIONFORUPFBGG-SECBINFHSA-N	319.329	0.986	0	40	DCAB	
CN(CCCOc1ccc(S(C)(=O)=O)cc1)CC(N)=O	49154748	SNHWFJJVPMOJTF-UHFFFAOYSA-N	300.380	0.276	0	40	DCAB	
O=C(CN[C@@H]1CCCN(Cc2noc(C3CC3)n2)C1)NC1CC1	69626443	UVVLFMHLHZBMFI-CYBMUJFWSA-N	319.409	0.780	0	40	DCAB	
COC(=O)c1ccc(C(=O)NCc2nnc3n2CCC3)cc1	14108717	YUHPESJHEOCTRG-UHFFFAOYSA-N	300.318	0.941	0	40	DCAB	
Cn1c(CNC(=O)c2ccc(F)c(F)c2)cc(=O)n(C)c1=O	6719855	WSTGZSAVJIQZTN-UHFFFAOYSA-N	309.272	0.292	0	40	DCAB	
COc1cc(N)c(Cl)cc1C(=O)OCCCS(N)(=O)=O	71914279	SPAXVPOVEQWEJL-UHFFFAOYSA-N	322.770	0.766	0	40	DCAB	
O=C(Cn1nc2ccccn2c1=O)N1CCO[C@H]2CCCC[C@H]21	71805059	YJUBXNVKFSIZFM-OLZOCXBDSA-N	316.361	0.666	0	40	DCAB	
C[C@@H]1CN(C[C@H](O)Cn2cnc3ccsc3c2=O)C[C@@H](C)O1	71825061	RTQCWLXAUMMDSV-UTUOFQBUSA-N	323.418	0.928	0	40	DCAB	
O=C(N[C@H]1CCc2nccn2C1)[C@H]1CC(=O)N(CC2CC2)C1	97197930	ULQNLFMYSNGFJK-STQMWFEESA-N	302.378	0.573	0	40	DCAB	
Cn1cc(N2CCN(C[C@@H](O)c3ccccc3)CC2=O)cn1	98018780	WFZWGGDIDNYUAK-OAHLLOKOSA-N	300.362	0.802	0	40	DCAB	
CNS(=O)(=O)c1cccc(C(=O)NC2CCN(C)CC2)c1	61031072	LFCWQSSNUPBIKC-UHFFFAOYSA-N	311.407	0.419	0	40	DCAB	
CN(C)C(=O)CN1CCN(S(=O)(=O)c2cccs2)CC1	35436209	FXPSERVNWGUKMZ-UHFFFAOYSA-N	317.436	0.143	0	40	DCAB	
C[C@H](NC(=O)C(=O)NCC1(O)CCOCC1)c1ccccc1	70638989	BWBKWTSHYDEQRP-LBPRGKRZSA-N	306.362	0.522	0	40	DCAB	
C/C=C/CN1CCn2c1nc1c2c(=O)n(C/C=C/C)c(=O)n1C	36369802	PQCLUXROBSBPIN-YDFGWWAZSA-N	315.377	0.869	0	40	DCAB	biogenic
CN(C)c1cc(CSCc2cc(=O)n(C)c(=O)n2C)ccn1	195566000	UYSGHWWKXKWDLH-UHFFFAOYSA-N	320.418	0.978	0	40	DCAB	
CCOC[C@]12CCCO[C@H]1CCN(C(=O)CS(C)(=O)=O)C2	96039461	DTOOTAIKUPWCAU-GXTWGEPZSA-N	319.423	0.465	0	40	DCAB	
CNC(=O)CO[C@@H]1CO[C@@]2(CCCN(Cc3cccnc3)C2)C1	96073543	UHJXNMAQHYXALH-RDJZCZTQSA-N	319.405	0.968	0	40	DCAB	
Cc1cnc(C(=O)N2CCc3ncc(CN(C)C)n3CC2)cn1	96196795	UKLOTVJPXOVQIX-UHFFFAOYSA-N	314.393	0.742	0	40	DCAB	
COCc1ccccc1CNC(=O)[C@@H]1CNCCN1C(C)=O	257216372	CUHPXKYEBCINOD-HNNXBMFYSA-N	305.378	0.270	0	40	DCAB	
C[C@]1(C(N)=O)CN(C(=O)CCc2nc3ccccc3[nH]2)CCO1	257323595	WLAGYZQAOMKPMW-MRXNPFEDSA-N	316.361	0.598	0	40	DCAB	
O=C1CC[C@@H](C(=O)N[C@H]2CC[C@H](Oc3ncccn3)CC2)N1	253394265	AZKNCSVYLVJACV-SRVKXCTJSA-N	304.350	0.561	0	40	DCAB	
COC(=O)[C@H](CC(C)C)NC(=O)CSc1nnc(C)n1N	299498723	PJLYJBUIAQZASX-VIFPVBQESA-N	315.399	0.096	0	40	DCAB	
COC1(C(=O)NC2CCN([C@H]3CCN(C)C3=O)CC2)CCCC1	566137498	RWJHXZFGXGSQNN-AWEZNQCLSA-N	323.437	0.757	0	40	DCAB	
O=C(CNc1cc(F)ccc1F)N[C@@H]1CCS(=O)(=O)C1	25894548	NCJDHSOJBYPKSS-SECBINFHSA-N	304.318	0.680	0	40	DCAB	
Cn1c(=O)c2c(nc(OC[C@@H]3C[C@H]4CC[C@@H]3C4)n2C)n(C)c1=O	4878333	MKLGXDBMDGNXER-AXFHLTTASA-N	318.377	0.786	0	40	DCAB	
Cn1c(=O)ccn(CC(=O)NCCc2cccc(F)c2)c1=O	32715924	UDMWDHLYLOYNMM-UHFFFAOYSA-N	305.309	0.045	0	40	DCAB	
COc1ncnc2c1N[C@@H](C)c1c(n(C)c(=O)n(C)c1=O)S2	12390397	AOSRZRMYKBTFAK-LURJTMIESA-N	321.362	0.520	0	40	DCAB	
COc1ccc(C(=O)Cn2cnc3c2c(=O)[nH]c(=O)n3C)cc1	1440114	WEVHXHQEGGNCCM-UHFFFAOYSA-N	314.301	0.315	0	40	DCAB	
CC(=O)N1CCN(C(=O)CCNC(=O)c2cccnc2C)CC1	108279362	TYRXUMVJNVUIIB-UHFFFAOYSA-N	318.377	0.201	0	40	DCAB	
CCNc1nnc(SCc2cc(=O)n(C)c(=O)n2C)s1	10030327	GCVMDUCXGIUAES-UHFFFAOYSA-N	313.408	0.660	0	40	DCAB	
NC(=O)[C@@H]1CCCN1CC(=O)Nc1ccc2c(c1)OCCCO2	8883363	KMBUJZRIFNNGCE-LBPRGKRZSA-N	319.361	0.736	0	40	DCAB	
O=C(c1ccccn1)N1C[C@@H]2OCC(=O)N(CC3CC3)[C@@H]2C1	67897475	MCDBIQPNHYLNPP-KGLIPLIRSA-N	301.346	0.543	0	40	DCAB	biogenic,in-vitro
C[C@@H](NC(=O)NC[C@@H](C)N1CCOCC1)C(=O)N1CCCC1	70018891	VGZXUBOQIBZBAD-CHWSQXEVSA-N	312.414	0.017	0	40	DCAB	
O=C(O[C@@H]1C[C@@]2(O)CO[C@H]3O[C@H](O)C[C@@H]1[C@H]32)c1ccc(O)cc1	6092732	ZGEFAWWFLHUTII-ZNOBHYIQSA-N	322.313	0.380	0	40	DCAB	biogenic
CC(C)CCO[C@@H](C)C(=O)N1CCC2(CC1)NC(=O)NC2=O	65466900	PIDYCGXKIYPCEH-NSHDSACASA-N	311.382	0.638	0	40	DCAB	
CCO[C@H](C)C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O	15946972	IOXOCYGMTXMOFK-NKIIXMILSA-N	316.379	0.043	0	40	DCAB	
COC(=O)[C@H](c1ccccc1)N(C)C(=O)C1=NN(C)C(=O)CC1	72290114	AMMTVFLWJIFICD-AWEZNQCLSA-N	317.345	0.967	0	40	DCAB	
NC(=O)N1CCCN(CC(=O)Nc2ccc(F)cc2F)CC1	95430651	MRUZTPOMLREXNI-UHFFFAOYSA-N	312.320	0.990	0	40	DCAB	
CCc1cnc(CN(C(C)=O)[C@H]2CCN([C@@H]3CCOC3=O)C2)o1	78892305	CXWGGNKRUDIKNM-GXTWGEPZSA-N	321.377	0.975	0	40	DCAB	
CN1CCN(C)[C@H](CNS(=O)(=O)c2ccc(Cl)s2)C1	95957605	DOPVMDNHIJQCKE-SECBINFHSA-N	323.871	0.926	0	40	DCAB	
Cc1nn(C)cc1S(=O)(=O)N1CCC[C@@H](n2ccnn2)CC1	1548442479	PAXTVDBDKLSYND-GFCCVEGCSA-N	324.410	0.736	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCC(=O)N2CCN(C)CC2)cc1	62063878	PMXDZQZZUHLLJW-UHFFFAOYSA-N	311.407	0.047	0	40	DCAB	
CC(=O)N1CCC[C@@H](C(=O)Nc2cnn(CCN(C)C)c2)C1	72246883	WUGCBBRPVPRTGS-CYBMUJFWSA-N	307.398	0.642	0	40	DCAB	
CNS(=O)(=O)c1cccc(C(=O)NCc2ccncc2)c1	47464706	DWTHULPKRPEKGC-UHFFFAOYSA-N	305.359	0.920	0	40	DCAB	
Cc1nnc2c(N3CCN(S(=O)(=O)C4CC4)CC3)nccn12	238817258	BTORUUOXDUCUAS-UHFFFAOYSA-N	322.394	0.047	0	40	DCAB	
Cc1noc(C[C@@H]2CO[C@@H]3CN(S(=O)(=O)C4CC4)C[C@H]23)n1	96215592	XUJWMKFVWAKEAV-YUSALJHKSA-N	313.379	0.360	0	40	DCAB	
CC(C)CN1CC2(C1)CN(C(=O)C(C)C)C[C@H]1C[C@@H](O)CN12	514289180	JAJUIJSWGBBBDE-HUUCEWRRSA-N	309.454	0.630	0	40	DCAB	biogenic,in-vitro
O=C(c1ccon1)N1CCOC[C@@H](Cc2cc(O)ncn2)C1	257311465	UJORFSKLIHDNAN-JTQLQIEISA-N	304.306	0.502	0	40	DCAB	
Cc1c[nH]c([C@H]2CN(C(=O)CCc3ccnn3C)CCO2)n1	257302830	SEQRPYLEJYUMSV-CYBMUJFWSA-N	303.366	0.984	0	40	DCAB	
Cc1nc2ccccn2c1CC(=O)N1CC[C@@](O)(CN(C)C)C1	257238159	HJVDNVHLZVKUCR-QGZVFWFLSA-N	316.405	0.710	0	40	DCAB	
CN(CC(=O)N1CCC(C(=O)O)CC1)C(=O)[C@H]1CCCOC1	262109882	ODFOBBJBNCRJNO-LBPRGKRZSA-N	312.366	0.195	0	40	DCAB	
CC(C)S(=O)(=O)N1C[C@H]2OC[C@H](CN3CCCC3=O)[C@H]2C1	575402580	CNTZEDTZOMKZAU-YNEHKIRRSA-N	316.423	0.294	0	40	DCAB	
CNC(=O)[C@H]1COC2(CN(C(=O)c3cccc(C)c3)C2)CN1C	575404451	MMYXUBGYRURMKE-CQSZACIVSA-N	317.389	0.266	0	40	DCAB	
Cc1noc(CC(=O)N2C[C@H]3[C@@H](C2)N(C)C(=O)c2cccn23)n1	585109892	IHUAPHKQFVJVKV-NEPJUHHUSA-N	315.333	0.260	0	40	DCAB	
CNc1ncc(CN2CC[C@@](O)(COc3ccccc3)C2)cn1	585276415	JOHJOZXXDYVQPK-KRWDZBQOSA-N	314.389	1.534	0	40	DCAB	
Cc1cc(C(=O)N[C@@H]2COC[C@@H](O)[C@H]2O)nn1-c1ccccc1	585284465	ITHJMAHHUOANCH-KFWWJZLASA-N	317.345	0.031	0	40	DCAB	
CN(C)C(=O)[C@H]1CN(C(=O)Cc2ccccc2)[C@H]2CCO[C@H]12	585109096	UMYVXFPTFYKERM-OFQRWUPVSA-N	302.374	0.933	0	40	DCAB	
COC(=O)NCC(=O)NCCc1cnn(-c2ccccc2)c1	55115251	QGPMPPHYNVAKRO-UHFFFAOYSA-N	302.334	0.887	0	40	DCAB	
CC(C)(C)OC(=O)N[C@H](C(=O)O)C1CCS(=O)(=O)CC1	149094674	GDQPKCZYHYRQCH-VIFPVBQESA-N	307.368	0.789	0	40	DCAB	
C[C@H](Cn1c(=O)oc2ccccc21)NC(=O)c1ccc(=O)[nH]n1	12142279	XYUDKLLBRYIARI-SECBINFHSA-N	314.301	0.496	0	40	DCAB	
CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O	26189072	KZGWYTUAURNDOR-KBPBESRZSA-N	304.346	0.809	0	40	DCAB	
CC(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2F)CC1	32401365	AUQNMRMAFNVRDS-UHFFFAOYSA-N	300.355	0.987	0	40	DCAB	
CNC(=O)/C=C/CNC(=O)c1cnc(O)c(Br)c1	575617820	NXDNPCHMFBSRIN-NSCUHMNNSA-N	314.139	0.582	0	40	DCAB	
Fc1cnccc1CN1CCN(c2ccc3nncn3n2)CC1	2298052390	OVWKCNOCUZSCNF-UHFFFAOYSA-N	313.340	0.981	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H](C(=O)NCCc2ccccn2)C1	40496333	FYFJTUQHVJAJSH-GFCCVEGCSA-N	311.407	0.412	0	40	DCAB	
Cn1ncc2c(=O)n(CC(=O)c3ccc4c(c3)OCO4)cnc21	17180321	SXQLBRVJZAHYIY-UHFFFAOYSA-N	312.285	0.742	0	40	DCAB	
CCC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O	11867194	MQPDOBWHEPPDPH-LBPRGKRZSA-N	318.333	0.551	0	40	DCAB	
CNC(=O)c1nnsc1-c1nnn(-c2ccccc2)c1O	101386948	PHBNDXZGTUOAIV-UHFFFAOYSA-N	302.319	0.851	0	40	DCAB	
COCCNc1c(N2CCN(c3ccccn3)CC2)c(=O)c1=O	101708729	RIILCYSDEBKOPC-UHFFFAOYSA-N	316.361	0.063	0	40	DCAB	
CNS(=O)(=O)Cc1ccccc1CNC(=O)c1cnn(C)c1	21972372	HAUASYKXFZLKJU-UHFFFAOYSA-N	322.390	0.399	0	40	DCAB	
CC(=O)N[C@H](C(=O)NCc1cccnc1-n1cncn1)C(C)C	47123065	NZTISJXHUMFYSE-ZDUSSCGKSA-N	316.365	0.439	0	40	DCAB	
Cc1ccc(-c2noc(CCC(=O)N3CCNC(=O)C3)n2)cc1	23420701	MKZNAXOHKRYYFZ-UHFFFAOYSA-N	314.345	0.936	0	40	DCAB	
O=C(O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)c1	100175102	RTOIUVQMNQZCCM-CENBSLRLSA-N	315.281	0.190	0	40	DCAB	
CCCn1nnnc1CN1CCN(C(=O)N2CCCCC2)CC1	44895653	IQTXSLAEYNKFSE-UHFFFAOYSA-N	321.429	0.807	0	40	DCAB	
CC(C)[C@H](CNC(=O)N(C)Cc1cnn(C)c1)N1CCOCC1	44910196	IHPMEXZFQRPZQV-HNNXBMFYSA-N	323.441	0.918	0	40	DCAB	
COCCOc1ccc(S(=O)(=O)N2CCC[C@@H](N)C2)cc1	36296921	GFJLRCRERMYTME-GFCCVEGCSA-N	314.407	0.824	0	40	DCAB	
CCOC(=O)CNC(=O)CNC(=O)c1ccc(OC(C)C)cc1	2272800	LSMVTZDQBJFDOL-UHFFFAOYSA-N	322.361	0.883	0	40	DCAB	
Cc1ccc(Cl)c(OC[C@H](O)CN(CCO)CCO)c1	2359764	CMLATRHHORKTLL-GFCCVEGCSA-N	303.786	0.675	0	40	DCAB	
Cc1cccc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)c1	3306715	IYXGETLESCCEKU-SNVBAGLBSA-N	301.320	0.591	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)NCc1ccco1	48342023	HIWKEAWQUOOLGO-NSHDSACASA-N	315.395	0.893	0	40	DCAB	
COC(=O)C1=CC(c2ccc(OC)cc2)=NS(=O)(=O)N1C	12847645	QJSLKDMIKHALBN-UHFFFAOYSA-N	310.331	0.731	0	40	DCAB	
COC(=O)[C@H](CC(C)C)NC(=O)CSc1n[nH]c(N)n1	7897261	HLBOGJXSRPHSDR-ZETCQYMHSA-N	301.372	0.183	0	40	DCAB	
COCCN1CCCN(C(=O)CCNC(=O)[C@H]2C[C@@H]2C)CC1	48428899	VTWHYZIEUHASAB-KBPBESRZSA-N	311.426	0.329	0	40	DCAB	
COC[C@H](O)CN(C)C(=O)NCc1nncn1-c1ccccc1	65417375	QPBHMDGZDOIXFF-CYBMUJFWSA-N	319.365	0.416	0	40	DCAB	
COc1ccnc(N2CCN(Cc3nnnn3C3CC3)CC2)n1	65487614	ZJHIONUCJQVRQY-UHFFFAOYSA-N	316.369	0.129	0	40	DCAB	
C[C@@H](Cn1ccnc1)NC(=O)NC[C@H](O)CN1CCCCC1	65452679	MUPUTXDNOYWARH-KBPBESRZSA-N	309.414	0.418	0	40	DCAB	
COc1ncccc1CNC(=O)N1CCC[C@@H](NC(C)=O)C1	65411668	LPMYJILPPNJQER-CYBMUJFWSA-N	306.366	0.900	0	40	DCAB	
NC(=O)[C@@H]1CCN(C(=O)NCc2ccnc(-n3cccn3)c2)C1	65530657	XILKFIPPIVABQG-GFCCVEGCSA-N	314.349	0.284	0	40	DCAB	
Cc1noc(C)c1C(=O)N1CCCC[C@@H]1CNS(C)(=O)=O	69708105	FLTOTODDTPHVLC-LLVKDONJSA-N	315.395	0.835	0	40	DCAB	
CNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccncc1	9423438	RRBJMNMIWKNOSR-UHFFFAOYSA-N	312.329	0.696	0	40	DCAB	
CCc1ccc(CC(=O)N2CC[C@]3(C2)NC(=O)NC3=O)cc1	72295690	LFHFEQPCKCWHDX-MRXNPFEDSA-N	301.346	0.602	0	40	DCAB	
CC(C)CNS(=O)(=O)c1ccc(C(=O)NC[C@H](C)O)cc1	97219078	BPERNATVGFDKGI-NSHDSACASA-N	314.407	0.732	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)N1CCCC[C@H]1c1cn[nH]c1	95452808	YBNVCADSSYOUMH-RYUDHWBXSA-N	312.395	0.833	0	40	DCAB	
CN(C)c1cncc([C@@H]2CCCN2S(=O)(=O)c2cn[nH]c2)n1	72386292	OTDBNVCXBZWOEY-LBPRGKRZSA-N	322.394	0.792	0	40	DCAB	
CC(C)NC(=O)COC(=O)CCn1nnc2ccccc2c1=O	31640331	WHWYOHYIZWWTNG-UHFFFAOYSA-N	318.333	0.249	0	40	DCAB	
COc1ccc2c(c1)CCC[C@]21NC(=O)N(CCC(N)=O)C1=O	40477481	XQUVHIAGNYFIIZ-INIZCTEOSA-N	317.345	0.654	0	40	DCAB	
CNC(=O)C1(N2CCC[C@H]2C(=O)N2CCCCCC2)COC1	225405092	MRGYEKUMZAIMHD-ZDUSSCGKSA-N	309.410	0.368	0	40	DCAB	biogenic,in-vitro
NCc1ccc(-c2nc([C@@H]3CCOC3)nn2CC(=O)O)cc1	97655425	ZXQSGHVGQLDLAJ-GFCCVEGCSA-N	302.334	0.992	0	40	DCAB	
COCCC(=O)N1CCN(CCN(C)C)c2ncccc2C1	96198840	BKKNJSDLDZHOHH-UHFFFAOYSA-N	306.410	0.828	0	40	DCAB	
O=S1(=O)C[C@@H](N2CCCCC2)[C@@H](NCc2cccnc2)C1	95397269	PMZZPORAZFMCFH-LSDHHAIUSA-N	309.435	0.823	0	40	DCAB	
COC[C@@H](C)NC(=O)CN1CC[C@H](CNc2ccccn2)C1	97200580	RZNHTQQTKYPCTJ-ZIAGYGMSSA-N	306.410	0.967	0	40	DCAB	
CC(=O)NCC(=O)N1CCn2cc(CN3CCCCC3)nc2C1	96197275	QDSJGAMTGRQWQL-UHFFFAOYSA-N	319.409	0.347	0	40	DCAB	
CC(=O)NCC(=O)N1Cc2nccn2C[C@@H](CN(C)C(C)C)C1	96188334	OTIILFBCXGZWIA-CQSZACIVSA-N	321.425	0.318	0	40	DCAB	
O=C1CO[C@@H]2CCN(C(=O)Cc3c[nH]c4ccccc34)C[C@@H]2N1	257232215	GJWDBAMXLAEBNT-LSDHHAIUSA-N	313.357	0.826	0	40	DCAB	
CCn1cc(C(=O)NC[C@@]2(O)CCN(c3cnccn3)C2)cn1	257226450	FKQRPKKPVDTTFQ-HNNXBMFYSA-N	316.365	0.064	0	40	DCAB	
Cc1c[nH]c([C@@H]2CCN(S(=O)(=O)N3CCOCC3)C2)n1	257204851	AWOBYURBUYOVLV-LLVKDONJSA-N	300.384	0.084	0	40	DCAB	
Cc1cc(-c2cncc(C[C@H]3CCN(S(C)(=O)=O)C3)n2)[nH]n1	257224793	FDJNYAXBDJTRBJ-LLVKDONJSA-N	321.406	0.999	0	40	DCAB	
CN(CC(=O)N1C[C@@H](O)[C@H](N2CCCC2)C1)Cc1cccnc1	257336560	YOZAMASJPMGWJH-HZPDHXFCSA-N	318.421	0.181	0	40	DCAB	
Cc1nn(C)c(C)c1CC(=O)N1CC[C@@H]2NC(=O)CO[C@H]2CC1	257271931	NAJRPVIOQJFQSS-KBPBESRZSA-N	320.393	0.085	0	40	DCAB	
COCCn1c(=O)n(C)c(=O)c2ccc(C3CCNCC3)nc21	257344723	ZYKHKBQVBDFURB-UHFFFAOYSA-N	318.377	0.209	0	40	DCAB	
CC(C)Cc1nnc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@@H]32)s1	575424575	UDQPFHYZLGCKNG-YUMQZZPRSA-N	316.408	0.432	0	40	DCAB	
CNC(=O)C[C@H]1CN(C(=O)c2cnccn2)Cc2cccn2C1	585099017	BENXAIKWAZEUFD-GFCCVEGCSA-N	313.361	0.686	0	40	DCAB	
Cc1cc(C)n2ncc(C(=O)N[C@H](C)CN3CCOCC3)c2n1	44943364	IEPURQHGQHKRAN-GFCCVEGCSA-N	317.393	0.797	0	40	DCAB	
Cc1cc(CS(=O)(=O)CC(=O)NC[C@@H]2CCCO2)on1	46109658	XKXQWZJZRNXFPT-JTQLQIEISA-N	302.352	0.193	0	40	DCAB	
CNS(=O)(=O)c1ccccc1N1CCN(CCOC)CC1	69079872	SYQPCNZRFYJMLQ-UHFFFAOYSA-N	313.423	0.363	0	40	DCAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)ccc1O	5018741	XYAKOHMKHJAHBY-WEVVVXLNSA-N	306.274	0.768	0	40	DCAB	
C[C@H]1C[C@@H]2OC(=O)[C@@H](CN3CC3)[C@@H]2C[C@@]2(C)[C@@H](O)C[C@@H](O)[C@H]12	5395617	QCASIPJMROQIDD-OAHCQMGESA-N	309.406	0.638	0	40	DCAB	
CC(C)C[C@@H](C)N(C)CC(=O)c1c(N)n(C)c(=O)n(C)c1=O	27137998	JOZIWXWCHQKGCW-SNVBAGLBSA-N	310.398	0.215	0	40	DCAB	
CS(=O)(=O)N1CCC(NC(=O)Cc2ccc(F)cc2)CC1	40497262	LYUSEIDPBOBXLJ-UHFFFAOYSA-N	314.382	0.908	0	40	DCAB	
Cc1nc([C@H]2C[C@@H]3CCN(C(=O)[C@H]4[C@H]5COC[C@H]54)C[C@H]3O2)no1	1565546212	VUVRLZUCPLDTQG-KKKKKVIPSA-N	319.361	0.949	0	40	DCAB	
COC(=O)CNC(=O)[C@@H]1CCCN(C(=O)c2cccs2)C1	30697439	IZFRCPFRXGUKCT-SNVBAGLBSA-N	310.375	0.890	0	40	DCAB	
C[C@H](C(=O)NCc1ccc(Cn2cccn2)cc1)S(C)(=O)=O	45882458	TVFIHQRTMAOUOJ-GFCCVEGCSA-N	321.402	0.981	0	40	DCAB	
O=C(COCCOc1ccccc1)NCC(=O)Nc1cn[nH]c1	51413598	KYZBFUIUTHGSIY-UHFFFAOYSA-N	318.333	0.560	0	40	DCAB	
CCCc1nc2[nH]c(CSc3nnnn3C)cc(=O)n2n1	100071857	JTCDTEDTOPMJDJ-UHFFFAOYSA-N	306.355	0.186	0	40	DCAB	
CN(C)c1ccc(C(=O)N2CCN(c3cnccn3)CC2)cn1	32370460	VYRNTYOZLFXTMV-UHFFFAOYSA-N	312.377	0.900	0	40	DCAB	
COc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1	392210	FHXKDHYHQTWOON-UHFFFAOYSA-N	321.362	0.400	0	40	DCAB	
CCCNC(=O)[C@H]1CCCN1S(=O)(=O)N1CCC(C)CC1	37170295	MFOSBTKYFMQBSH-CYBMUJFWSA-N	317.455	0.954	0	40	DCAB	
Cc1cccc(C)c1-n1nnnc1CNC[C@@H]1CN(C)CCO1	75133281	QFSGVSLKNNDUCT-CQSZACIVSA-N	316.409	0.699	0	40	DCAB	
O=C1NC(=O)[C@H]2[C@@H]1Sc1[nH]c(=O)sc1[C@H]2c1ccco1	100864297	ZBSYMJOOCQVTLP-XVMARJQXSA-N	308.340	0.908	0	40	DCAB	
CC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1	89662482	XUAROYMBWWDSCZ-QWRGUYRKSA-N	320.411	0.009	0	40	DCAB	
O=C(C1=COCCO1)N1CCN(C(=O)c2cccs2)CC1	23244758	LRQWVLAVIKTYPZ-UHFFFAOYSA-N	308.359	0.921	0	40	DCAB	
Cc1cc(NC(=O)CN2CCC(N3CCNC3=O)CC2)no1	52215864	XNBQJRUGIHRZMA-UHFFFAOYSA-N	307.354	0.411	0	40	DCAB	
CC[C@@H](C)NC(=O)CN1CCN([C@H](C)c2nc(C)no2)CC1	44744119	PXSIFIQRZZKYKL-VXGBXAGGSA-N	309.414	0.971	0	40	DCAB	
C[C@@H](Cn1cccn1)NC(=O)NC[C@H](O)CN1CCCCC1	44954795	QNBJXQBGXSFXFL-KBPBESRZSA-N	309.414	0.418	0	40	DCAB	
O=C(CN1C(=O)N[C@@H](CCc2ccccc2)C1=O)NC1CC1	3480573	UFAXEVSMWHTEIS-ZDUSSCGKSA-N	301.346	0.818	0	40	DCAB	
Cc1ccc(-c2nnn(C)n2)cc1N1C[C@H](C(=O)O)CC1=O	65535265	SIUHCCDEQJGWKH-SNVBAGLBSA-N	301.306	0.623	0	40	DCAB	
CC(C)(C)OC(=O)NCCNC(=O)[C@@H]1CC(=O)N(C2CC2)C1	65575040	BCHVLPFILJITDN-SNVBAGLBSA-N	311.382	0.638	0	40	DCAB	
Cc1nc(-c2ccccc2)n(Cc2cc(=O)n(C)c(=O)n2C)n1	66081349	LOIPCGIQMJXNEQ-UHFFFAOYSA-N	311.345	0.699	0	40	DCAB	
CN(C)S(=O)(=O)CCCN1CCc2c(ncn2C2CC2)C1	69874627	HCAIHSUWUDSZKQ-UHFFFAOYSA-N	312.439	0.858	0	40	DCAB	
CN(C)C[C@H]1CN(CC(=O)NCCc2cccs2)CCO1	69849498	LMFBZVMKMKDVHP-ZDUSSCGKSA-N	311.451	0.669	0	40	DCAB	
Cc1nc2n(n1)C[C@@H](NC[C@H](O)COCc1ccco1)CC2	69951249	ZREBTPPLAOAMMA-STQMWFEESA-N	306.366	0.662	0	40	DCAB	
Cc1nc2n(n1)C[C@H](NC[C@H](O)COc1ccccc1)CC2	69975954	QBERJFGKPFPSBS-KGLIPLIRSA-N	302.378	0.931	0	40	DCAB	
CC(C)NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	20244990	VBOGWOQRVJUBEA-UHFFFAOYSA-N	317.386	0.963	0	40	DCAB	
O=C(CCn1cncn1)N1CCCN(c2nccs2)CC1	71830685	JLVDRXTWLLPSAO-UHFFFAOYSA-N	306.395	0.864	0	40	DCAB	
Cn1cc(CCC(=O)N2CCN([C@@H]3CCC[C@@H]3O)CC2)cn1	78788829	XYNWXBFIHHGDJA-CABCVRRESA-N	306.410	0.410	0	40	DCAB	
CCN(C(=O)c1ccc(Cl)cc1)[C@@H]1CS(=O)(=O)C[C@@H]1O	217375240	YXPAKVOLBXFNTI-NEPJUHHUSA-N	317.794	0.960	0	40	DCAB	
Cc1nn2c([C@H]3CNCCO3)ccnc2c1CN1CCOCC1	72343670	YHGGLGJUUWQINC-OAHLLOKOSA-N	317.393	0.531	0	40	DCAB	
CN1CCN(S(=O)(=O)c2cncc(Cl)c2S)CC1	72210792	IAJWFDWMQANZHQ-UHFFFAOYSA-N	307.828	0.960	0	40	DCAB	
C[C@H]1CN(C(=O)c2csc(S(N)(=O)=O)c2)C[C@@H](C)O1	71812216	WSWHRMDKKDPVNR-OCAPTIKFSA-N	304.393	0.645	0	40	DCAB	
COc1cccc(CNC(=O)Cn2c(N)nc(C)c(C)c2=O)c1	49411033	HOOAWHRAAMXXPI-UHFFFAOYSA-N	316.361	0.767	0	40	DCAB	
C[C@H]1CN(C(=O)[C@H]2CN(C)CCO2)CCN1CC(F)(F)F	195547033	LEKPLBJWDRZMGE-WDEREUQCSA-N	309.332	0.412	0	40	DCAB	
C[C@H]1CN(C(=O)CN2CCC[C@H]2c2ccc(O)nn2)C[C@@H](C)O1	528792917	WDZBXDQVLXNBHO-SCRDCRAPSA-N	320.393	0.955	0	40	DCAB	
COC(=O)[C@H](C)N1CCN(C(=O)COc2ccc(F)cc2)CC1	97474192	QRTOCPMXRVJALH-LBPRGKRZSA-N	324.352	0.910	0	40	DCAB	
CCNC(=O)C1CCN(c2ncnc3c2cnn3CCO)CC1	97200173	BNMFBQOCAFZYBM-UHFFFAOYSA-N	318.381	0.171	0	40	DCAB	
COCCNC(=O)[C@@H]1OCC(=O)N(C)[C@@H]1c1ccc(C)cc1	96181493	HGYPQANGMMRGMJ-HUUCEWRRSA-N	306.362	0.656	0	40	DCAB	
CS(=O)(=O)NC[C@]12COC[C@H]1CN(Cc1ccoc1)C2	96108315	RUJGCTQZNNMIIJ-OLZOCXBDSA-N	300.380	0.277	0	40	DCAB	
Cc1c(CCC(=O)N2CC[C@@](O)(CN3CCCC3)C2)cnn1C	257230829	GECGYEVTNQXCSU-QGZVFWFLSA-N	320.437	0.720	0	40	DCAB	
O=C(c1ccnnc1)N1CCOC[C@H](Cc2cc(O)ncn2)C1	257227584	FPZRHTPZGTWOTF-LLVKDONJSA-N	315.333	0.304	0	40	DCAB	
CN(Cc1ccc(F)cc1)[C@@H]1CN(S(C)(=O)=O)C[C@H]1O	257291240	QGFGPDRFXMTARF-CHWSQXEVSA-N	302.371	0.262	0	40	DCAB	
CO[C@H]1CN(C(=O)CN2CCCCCC2=O)C[C@@]12CCCO2	257268135	MKJORZXBXWFDCS-BBRMVZONSA-N	310.394	0.795	0	40	DCAB	
O=C1CCC[C@]2(CN(C(=O)CO)C[C@H]2c2ccccc2F)N1	257229563	FYOOPOGUCDCFLY-BLLLJJGKSA-N	306.337	0.783	0	40	DCAB	
O=C(N[C@@H]1CC[C@@H](Oc2ccccc2)[C@@H](O)[C@@H]1O)c1cocn1	257286663	PMLKDYTXBZLGQR-NMFUWQPSSA-N	318.329	0.736	0	40	DCAB	
COCC(=O)N1CC[C@@H](Cc2cnc(-c3ccnn3C)cn2)C1	257239395	HPCKZKJVASUSBQ-LBPRGKRZSA-N	315.377	0.915	0	40	DCAB	
Cc1cc(C)nc([C@@H]2CN(S(=O)(=O)c3cn[nH]c3)CCO2)n1	257292462	QLOGVHULCXBIBE-LBPRGKRZSA-N	323.378	0.579	0	40	DCAB	
CC(C)N1C(=O)C[C@@H](NC(=O)c2ccc(C(=O)O)cc2F)C1=O	262420433	QMAMLZCNUAGKCY-LLVKDONJSA-N	322.292	0.790	0	40	DCAB	
CO[C@@H]1CCN(Cc2ncc[nH]2)C[C@H]1CC(=O)N1CCOCC1	585273217	BFGFEDMHDZXWHV-ZIAGYGMSSA-N	322.409	0.496	0	40	DCAB	
CCc1nc(C)c(CN2CCOC[C@@](CC(N)=O)(OC)C2)[nH]1	585278977	JQVFYBOCVYLFFQ-HNNXBMFYSA-N	310.398	0.373	0	40	DCAB	
CCCNC[C@]1(O)CN(C(=O)CCc2ccccc2)C[C@H]1O	585291632	SSFKFDFQEBIRLP-WBVHZDCISA-N	306.406	0.553	0	40	DCAB	
CN1CCC(O)(CNS(=O)(=O)CC2CCCCC2)CC1	96419794	ZJMHWVMOUPIQTQ-UHFFFAOYSA-N	304.456	0.943	0	40	DCAB	
CN1C2(CCC2)COC[C@]1(CO)CN[C@H]1CCN2CCC[C@@H]2C1	527751834	CUKDPRLFLCUGPZ-LZLYRXPVSA-N	323.481	0.819	0	40	DCAB	
COc1nn(C)cc1C(=O)N1CC(COc2cccnc2)C1	1775995933	NUTNOXSFPVUGBN-UHFFFAOYSA-N	302.334	0.975	0	40	DCAB	
O=c1ccncn1CC1CCN(c2ncnc3[nH]cnc23)CC1	585639040	XZDGXMIFELSLDJ-UHFFFAOYSA-N	311.349	0.826	0	40	DCAB	
Cc1cccc([C@H]2NC(=O)NC3=C2C(=O)N(C[C@H](C)O)C3)c1	12346155	ZERPOGBWZUIPNS-IINYFYTJSA-N	301.346	0.826	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CCC(N)CC2)cc1OC	20267721	LGRLHLSVCDZSFS-UHFFFAOYSA-N	300.380	0.816	0	40	DCAB	in-vitro
O=C(O)CN1C(=O)S[C@@H](Nc2ccc(C(=O)O)cc2)C1=O	2433970	PIRBPZFCDODUFF-SECBINFHSA-N	310.287	0.903	0	40	DCAB	
O=C(O)c1cc(N2C(=O)C=CC2=O)cc(N2C(=O)C=CC2=O)c1	1677063	RCBGGBMZYJSLJE-UHFFFAOYSA-N	312.237	0.244	0	40	DCAB	
COc1ccc(OCCOC[C@@H](O)CN2CCOCC2)cc1	20789787	GORSRZQECPDYEL-AWEZNQCLSA-N	311.378	0.784	0	40	DCAB	
Cc1cnn(CCN[C@@H](C)C(=O)Nc2sccc2C(N)=O)c1	70016327	GVQMZCVQINIYKO-JTQLQIEISA-N	321.406	0.969	0	40	DCAB	
CS(=O)(=O)N1CCC(NC(=O)NCc2ccccc2)CC1	23053302	CWVGGOPOGKDCHS-UHFFFAOYSA-N	311.407	0.910	0	40	DCAB	
C[C@@H](Cn1ccnc1)NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1	42536247	ASXWVLPQBPUIDP-NWDGAFQWSA-N	314.411	0.059	0	40	DCAB	
CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)Cn1cncn1	56272352	PYGJPRPYLUASSL-CYBMUJFWSA-N	302.334	0.569	0	40	DCAB	
Cc1cc(NC(=O)COc2ccc(S(N)(=O)=O)cc2)no1	44966008	MMAVJSPGKKJLMG-UHFFFAOYSA-N	311.319	0.648	0	40	DCAB	
O=C(NC1CC1)[C@H]1CCCN1S(=O)(=O)N1CCCCCC1	28325903	HMASRJKYQGCGKC-CYBMUJFWSA-N	315.439	0.850	0	40	DCAB	
C[C@@H]1CN(CCNc2cncc(-n3cncn3)n2)C[C@@H](C)O1	48354017	NHRLRWSQERGXAJ-VXGBXAGGSA-N	303.370	0.578	0	40	DCAB	
Cc1nc(C)n(C[C@H]2CCCN2CC(=O)Nc2nncs2)n1	69587632	YAXJSHMCPUJJNM-LLVKDONJSA-N	321.410	0.850	0	40	DCAB	
O=C(Cn1cnc2ccccc2c1=O)N[C@@H]1CCc2nccn2C1	65465664	YHQKSJDQZTUDCO-GFCCVEGCSA-N	323.356	0.724	0	40	DCAB	
CC[C@](C)(CNC(=O)N[C@@H](C)c1nncn1C)N1CCOCC1	65566922	QYXUDKSOFXGUEH-SWLSCSKDSA-N	324.429	0.676	0	40	DCAB	
Cc1cnn(C[C@H]2CCCN2C(=O)CCNS(C)(=O)=O)c1	69951902	MGKDKWDFFQXEGU-GFCCVEGCSA-N	314.411	0.122	0	40	DCAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CCSC2=O)cc1	8716877	GMFDUHKZZUUUTA-NSHDSACASA-N	314.388	0.955	0	40	DCAB	
O=C(CNC(=O)c1cccs1)NCC(=O)N1CCCCCC1	14230719	UZJNMIUDOVLWPQ-UHFFFAOYSA-N	323.418	0.997	0	40	DCAB	
Cc1c(C(=O)O)nnn1-c1cccc2c1CCN(CCO)C2	68592583	FJZURHKYZIGHGP-UHFFFAOYSA-N	302.334	0.624	0	40	DCAB	
CC1CCN(C[C@H](O)Cn2nnc3ccccc3c2=O)CC1	71825032	ZIVQMNUMCFGFSB-ZDUSSCGKSA-N	302.378	0.884	0	40	DCAB	
O=C(NCC(=O)N1CCCC1)c1n[nH]c(=O)c2ccccc12	9678125	JTEXFICNKGDOMD-UHFFFAOYSA-N	300.318	0.275	0	40	DCAB	
O=C(CCn1cncn1)N[C@H]1CCCN(c2ccccc2)C1=O	79311130	MIKGZZXOBLTVIQ-AWEZNQCLSA-N	313.361	0.980	0	40	DCAB	
CCOCCN1CCN([C@@H]2CCN(c3cnn(C)c3)C2=O)CC1	84801341	QJRYZLBODFERFQ-OAHLLOKOSA-N	321.425	0.180	0	40	DCAB	
O=C(CO)N1CCC[C@H](S(=O)(=O)N2CCc3ccccc32)C1	95999167	JRNYWUWAEAXGQG-ZDUSSCGKSA-N	324.402	0.362	0	40	DCAB	
O=C1N(C2CCCCC2)C[C@H]2[C@H](c3cccnc3)NN[C@@]12O	31719513	FOIFNJFBTJSUIH-DZKIICNBSA-N	302.378	0.710	0	40	DCAB	
CNC(=O)CSc1nnnn1-c1cccc(C(=O)OC)c1	35311093	QLMOSRFDMOFLGV-UHFFFAOYSA-N	307.335	0.287	0	40	DCAB	
Cn1cnnc1[C@@H]1CCCN(S(=O)(=O)c2cccnc2)C1	72364429	WUZJINUJXYARQU-LLVKDONJSA-N	307.379	0.778	0	40	DCAB	
CC(=O)Nc1cnn(CC2CCN(S(C)(=O)=O)CC2)c1	72363830	JBHBAEBAZUSRTA-UHFFFAOYSA-N	300.384	0.513	0	40	DCAB	
COc1ccc(NC(=O)Cn2c(N)nc(C)cc2=O)cc1F	49410856	LFCUGGDNMJQXKV-UHFFFAOYSA-N	306.297	0.920	0	40	DCAB	
Cc1n[nH]cc1C(=O)N1CCC[C@H]1c1[nH]ncc1S(C)(=O)=O	72388634	SQVOOOAYVLWUSJ-JTQLQIEISA-N	323.378	0.822	0	40	DCAB	
C[C@@H]1CCNC(=O)[C@H]1NC(=O)NCCc1cn2ccccc2n1	193750091	UFQVSLHBXXBUJF-RISCZKNCSA-N	315.377	0.701	0	40	DCAB	
COCC(=O)N1CCC2(CC1)CN(c1ncc(F)cn1)CCO2	96049020	GFYCTIAJZPCGHC-UHFFFAOYSA-N	324.356	0.460	0	40	DCAB	
CCOC[C@H]1CN(C(=O)c2ccnnc2)Cc2cnn(C)c21	96198248	PCVJRLLCSYXAFP-CYBMUJFWSA-N	301.350	0.986	0	40	DCAB	
Cn1cc(N2CC[C@@H]3CN(C4CCOCC4)C[C@H]3C2=O)cn1	96082118	CMQLDLMAOHAELW-IUODEOHRSA-N	304.394	0.884	0	40	DCAB	
CN1[C@H](Cn2cncn2)C[C@@H]2CN(C(=O)[C@H]3CCCO3)CC[C@@H]21	96185630	UDARFPDYJFNEIJ-CBBWQLFWSA-N	319.409	0.378	0	40	DCAB	
CN(C)C(=O)CO[C@H]1CCOC2(C1)CN(Cc1cccnc1)C2	248049928	XFTCZMSKFISUMS-HNNXBMFYSA-N	319.405	0.920	0	40	DCAB	
NC(=O)[C@@H]1CN(Cc2nccs2)CCN(C2CCOCC2)C1	257211179	BXTZPCAATAKWMO-GFCCVEGCSA-N	324.450	0.541	0	40	DCAB	
COc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](OC)[C@@H]2O)cc1	257316160	VEKCHYQQHAQKBQ-JHJVBQTASA-N	301.364	0.512	0	40	DCAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)c2cn3ccc(C)cc3n2)[C@@H]1O	585287312	XJRLBMFCIDOBKA-NFAWXSAZSA-N	319.361	0.489	0	40	DCAB	
COCc1cccc(C(=O)N2C[C@H](CC(N)=O)[C@@H](OC)C2)c1	585278168	MBEZGMFSSOOBIL-KBPBESRZSA-N	306.362	0.795	0	40	DCAB	
O=C(NCCNc1ncccn1)[C@H]1CC(=O)N(CC2CC2)C1	47105043	HKNLWEXNYPKESB-LBPRGKRZSA-N	303.366	0.263	0	40	DCAB	
CN(CC(F)(F)F)C(=O)CN1CC[S@@](=O)C(C)(C)C1	88565430	NAGSOOLEWOESPK-IBGZPJMESA-N	300.346	0.850	0	40	DCAB	
CCn1[nH]cc/c1=N\C(=O)c1cccc(S(=O)(=O)N(C)C)c1	102179499	DKAFTUIXKPMACQ-DTQAZKPQSA-N	322.390	0.828	0	40	DCAB	
Nc1nonc1-c1nc2ccccc2n1CCCc1nnn[nH]1	12360415	QUYAUXSDPAXBIP-UHFFFAOYSA-N	311.309	0.814	0	40	DCAB	
CC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@](CO)(O4)[C@@H]3C2=O)c1	12380217	YQBLFXRVZSTXBF-WSMBLCCSSA-N	313.309	0.695	0	40	DCAB	
O=C(NC[C@H]1CCCO1)C(=O)NC[C@@H]1COC2(CCCC2)O1	5353052	XIXWZMZLNMZBQZ-VXGBXAGGSA-N	312.366	0.084	0	40	DCAB	
O=C(NCCN1CCO[C@@H](c2ccccc2)C1)C(=O)NC1CC1	17178585	CRRQVHUVTJARNN-OAHLLOKOSA-N	317.389	0.455	0	40	DCAB	
O=C(NCCN1CCOCC1)C(=O)Nc1cc(F)ccc1F	23006463	XAIJJUQRSOCLMK-UHFFFAOYSA-N	313.304	0.352	0	40	DCAB	
CN(c1ncnc2[nH]cnc12)C1CN(c2ccc3nncn3n2)C1	585592562	IZPKFINYEYVGCL-UHFFFAOYSA-N	322.336	0.116	0	40	DCAB	
CN(CC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O)Cc1ccco1	40477279	GDOKILJJBQXLPG-UHFFFAOYSA-N	318.333	0.361	0	40	DCAB	
COc1ccccc1CCNC(=O)NCCNS(C)(=O)=O	29324174	GQXIIQIGEXJBKC-UHFFFAOYSA-N	315.395	0.086	0	40	DCAB	
O=C1C[C@@H](N[C@@H]2CCS(=O)(=O)C2)C(=O)N1c1ccccc1	102439421	WBHBBEUMIDCPBF-ZYHUDNBSSA-N	308.359	0.095	0	40	DCAB	
O=C(O)[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)NCc1ccc2c(c1)OCO2	100630672	XHVAQSUMCKGURD-IMIFBBOLSA-N	319.313	0.910	0	40	DCAB	
C[C@@H](NC(=O)CCn1cncn1)c1ccc2c(c1)NC(=O)CO2	46385644	AKVRLFCHLYZPQP-SNVBAGLBSA-N	315.333	0.877	0	40	DCAB	
CNC(=O)c1nn(C)cc1Nc1nc(N)nc2c1nc(C)n2C	57279165	GHFOQKJXJBLLRK-UHFFFAOYSA-N	315.341	0.091	0	40	DCAB	
CS(=O)(=O)N1CC[C@@H]2OCCN(C(=O)c3ccco3)[C@H]2C1	108528253	MYFAXYMVGNSGND-QWRGUYRKSA-N	314.363	0.155	0	40	DCAB	
Cc1cc(C)n2nc(CC(=O)N3C[C@H](C)O[C@@H](C)C3)nc2n1	46894682	ZIXOTNFUCTZTDK-RYUDHWBXSA-N	303.366	0.919	0	40	DCAB	
CN1CCN(C(=O)C2=NN(Cc3ccccc3)C(=O)CC2)CC1	60976776	CGNYZNGWEDIGCA-UHFFFAOYSA-N	314.389	0.939	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1cn2cc(Cl)ccc2n1	12324075	CLDAJOSWOFCDIW-VIFPVBQESA-N	313.766	0.905	0	40	DCAB	
Cn1ncc2c(N3CCC[C@H]3C(=O)N3CCOCC3)ncnc21	25570509	NUWPVAJANUDGEP-LBPRGKRZSA-N	316.365	0.191	0	40	DCAB	
CCOCCCNC(=O)[C@H](C)Oc1ccc(-n2cnnn2)cc1	28575914	YWBJOVPEKKGAGQ-LBPRGKRZSA-N	319.365	0.972	0	40	DCAB	
C[C@H]1CN(C(=O)NC[C@@H]2CN(C)CCN2C)C[C@@H](C)S1	76087022	COGPWVPAVZTIRY-FRRDWIJNSA-N	300.472	0.768	0	40	DCAB	
NC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1	3262054	CXGKGLBPOWBXSM-UHFFFAOYSA-N	304.318	0.851	0	40	DCAB	
CC(C)Oc1ccc(CNC(=O)[C@@H](C)S(C)(=O)=O)cn1	48248953	POVZYFDQCYXBDX-SNVBAGLBSA-N	300.380	0.918	0	40	DCAB	
Cc1ccc([C@H](C)NC(=O)C2CCN(S(N)(=O)=O)CC2)o1	29498175	AMAGJBRDRQRWNL-JTQLQIEISA-N	315.395	0.681	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2CCN([C@@H]3CCOC3=O)CC2)cc1	16978639	WDFMCPCHQLKHFL-CQSZACIVSA-N	324.402	0.617	0	40	DCAB	
CN1[C@@H]2C[C@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@@H](O)C2	5525712	WTQYWNWRJNXDEG-YXMSTPNBSA-N	305.374	0.902	0	40	DCAB	
NC(=O)COC(=O)[C@H]1CC(=O)N(Cc2ccccc2Cl)C1	5786088	LUIFZAATWJZOSQ-JTQLQIEISA-N	310.737	0.717	0	40	DCAB	
COC(=O)c1cc(C(=O)N(C)CC(N)=O)n(-c2ccccc2)n1	69632501	KQTGAHAVUKLPMX-UHFFFAOYSA-N	316.317	0.216	0	40	DCAB	
Cn1nnnc1SCCS(=O)(=O)Oc1ccccc1	7445407	BESSAYSUQLIBOU-UHFFFAOYSA-N	300.365	0.711	0	40	DCAB	
C[C@H](CC(N)=O)NC(=O)CN1C(=O)CSc2ccccc21	72297824	JMBQCTAEABFFRR-SECBINFHSA-N	307.375	0.505	0	40	DCAB	
CCc1nn(C)c(CC)c1CNC(=O)NCc1ncnn1C	95437631	QIOGZINDAHXNJQ-UHFFFAOYSA-N	305.386	0.673	0	40	DCAB	
CC(=O)N[C@@H]1CCCN(C(=O)[C@H](NC(C)=O)C2CCCC2)C1	95950671	RFKGJKZQBKGIHU-HUUCEWRRSA-N	309.410	0.808	0	40	DCAB	
O=C(O)/C=C\C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	31977415	KRPLPSOMXIAUNM-ARJAWSKDSA-N	318.329	0.700	0	40	DCAB	
COc1ccc(CN(C)C(=O)CS(=O)(=O)c2ncc[nH]2)cc1	78819110	YZWOPRUGAUJNCJ-UHFFFAOYSA-N	323.374	0.851	0	40	DCAB	
COc1ccc(C(=O)CN[C@@H]2CCS(=O)(=O)C2)cc1OC	49926865	NBOJJRPSKYXUAB-LLVKDONJSA-N	313.375	0.663	0	40	DCAB	
O=C(N[C@H]1CCc2n[nH]c(=O)cc2C1)c1ccc2[nH]cnc2c1	225786937	OEMATMONVGIGOK-NSHDSACASA-N	309.329	0.934	0	40	DCAB	
C[C@H](Oc1ccn(-c2ccccc2)n1)C(=O)NCC(=O)N(C)C	227158753	ANZWZAZWPMOVNO-LBPRGKRZSA-N	316.361	0.844	0	40	DCAB	
CN(c1ccc(CC(=O)N2CCOCC2)cc1)S(C)(=O)=O	225977903	DSEAKKFDEYRGSQ-UHFFFAOYSA-N	312.391	0.484	0	40	DCAB	
CCOC[C@@H]1CN(S(=O)(=O)N(C)C)Cc2cnn(CC)c21	96198362	ZLJBCLGLKRHFSS-LBPRGKRZSA-N	316.427	0.645	0	40	DCAB	
CN1C(=O)c2cccnc2O[C@H]2CN(Cc3cnn(C)c3)C[C@H]21	514289190	FWMDPYXCPQMVCE-KGLIPLIRSA-N	313.361	0.533	0	40	DCAB	biogenic,in-vitro
Cc1cn2nc(C(=O)N3CCC(C(=O)O)CC3)cc2c(=O)[nH]1	96032987	DQEBRCCMUYAPJQ-UHFFFAOYSA-N	304.306	0.268	0	40	DCAB	
Cn1cc(-c2nccnc2C[C@H]2CCN(S(C)(=O)=O)C2)cn1	257311788	UKZYYUWJXAPEFS-LLVKDONJSA-N	321.406	0.701	0	40	DCAB	
Cc1oc2c(c1C(=O)N1CCN(C)C[C@H](C(N)=O)C1)CCCC2	257231734	GHZHJURXIOOTQL-LBPRGKRZSA-N	319.405	0.956	0	40	DCAB	
O=S(=O)(c1cccc(F)c1)N1C[C@@H](O)[C@H](N2CCCC2)C1	257340164	ZEVLJOZISWUGMW-ZIAGYGMSSA-N	314.382	0.655	0	40	DCAB	
O=C(Cn1cccn1)NC[C@@]1(O)CCCN(c2ccccn2)C1	257225634	FHCKYFDZOXFNQS-INIZCTEOSA-N	315.377	0.426	0	40	DCAB	
CC(=O)N1CCC[C@H]1C(=O)N1CC[C@@](O)(CN2CCCC2)C1	257218248	DCJWFJKXYLDZOB-GOEBONIOSA-N	309.410	0.057	0	40	DCAB	
O=C(Nc1ccc(-n2cnnn2)cc1)c1cnn2c1OCCC2	90583717	HQFCGVIJKMQGAL-UHFFFAOYSA-N	311.305	0.894	0	40	DCAB	
CC(C)NC(=O)[C@@H]1COC2(CN(C(=O)C3CCC3)C2)CN1C	575402761	BQBIGDUIAZTHCM-ZDUSSCGKSA-N	309.410	0.223	0	40	DCAB	
Cn1cc(/C=C/C(=O)N[C@@H]2CC[C@@H](n3ccnc3)[C@@H]2O)cn1	585289945	NNXVMWKOQIMAFE-YNSOIIGYSA-N	301.350	0.511	0	40	DCAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)CC[C@@H]1CCCO1	585287760	FCPFZPOHMJYUKJ-JLNYLFASSA-N	301.383	0.833	0	40	DCAB	
CNC(=O)C[C@]1(OC)COCCN(c2nc(C)cc(C)n2)C1	585279408	LSUOQXOFQHZNOA-OAHLLOKOSA-N	308.382	0.451	0	40	DCAB	
CC(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCc2[nH]c(=O)ccc21	46331519	QYWCNHIEYNHVBU-KBPBESRZSA-N	303.362	0.879	0	40	DCAB	
Cn1cncc1CN1CCO[C@@H](c2ccc(C(N)=O)cn2)C1	72388018	XJDXJTPJHSEOGD-CQSZACIVSA-N	301.350	0.488	0	40	DCAB	
CN(CCNS(C)(=O)=O)Cc1cn(C)nc1C(F)(F)F	95432632	QSACOSBVGBMNCX-UHFFFAOYSA-N	314.333	0.420	0	40	DCAB	
NS(=O)(=O)c1ccc(CNS(=O)(=O)C(F)(F)F)cc1	5569680	CHIZKUVUWKAMQB-UHFFFAOYSA-N	318.298	0.273	0	40	DCAB	
Cn1c(N2CCC(C(=O)NCC(N)=O)CC2)nc2ccccc21	12221689	KBBYBVUJMFTQMS-UHFFFAOYSA-N	315.377	0.391	0	40	DCAB	
CC(=O)N1CCC(C(=O)N[C@@H]2CC[C@H]3OCCO[C@@H]3C2)CC1	252511082	ZTIODKNBKIEAJC-RBSFLKMASA-N	310.394	0.698	0	40	DCAB	
c1cnc(N2C[C@H]3CN(c4ncnc5n[nH]cc45)C[C@@H]3C2)nc1	1888890438	MYOAGTJSTICQBK-GHMZBOCLSA-N	308.349	0.716	0	40	DCAB	
Cc1cc(C(=O)N2CC[C@H]3C[C@]32C(=O)N2CCCC2)n(C)n1	2056225442	WTUSFNSSLMAARU-BLLLJJGKSA-N	302.378	0.956	0	40	DCAB	
CNC(=O)[C@H]1C[C@@]2(CO1)CN(Cc1ccc(OC)cc1)CCO2	2056226179	MHICVUKNTXUMLX-WBVHZDCISA-N	320.389	0.801	0	40	DCAB	
COC[C@H]1CN(C)C(=O)[C@H]2CCN(C(=O)C3CC(O)C3)CC[C@H]21	1565541862	FMUHMVIVMABYRQ-PPJOZLOBSA-N	324.421	0.347	0	40	DCAB	
CCCn1nnnc1CN1CCN(c2nc(CC)ns2)CC1	76061537	PZODNBUMBNJQJW-UHFFFAOYSA-N	322.442	0.819	0	40	DCAB	
Cc1noc(C)c1CC(=O)N[C@H]1CCc2nn(C)c(=O)cc2C1	225789241	MOHVRWOXHJSWIF-LBPRGKRZSA-N	316.361	0.601	0	40	DCAB	
COc1ccccc1CCNS(=O)(=O)N1CCOCC1	40488221	OEHIOCOUDSDMSK-UHFFFAOYSA-N	300.380	0.404	0	40	DCAB	
Cc1ccc(-n2cc(C(=O)N[C@@H]3CCS(=O)(=O)C3)nn2)cc1	32149314	UBVMQKCPPUUXIO-LLVKDONJSA-N	320.374	0.493	0	40	DCAB	
CCNC(=O)CNC(=O)[C@@H]1CSCN1C(=O)CC(C)(C)C	69559857	DSQMSRSHDXGSPL-JTQLQIEISA-N	315.439	0.576	0	40	DCAB	
CS(=O)(=O)CCN1C(=O)N[C@]2(CCc3ccccc32)C1=O	53140009	WQHYTMVTRZKZEX-AWEZNQCLSA-N	308.359	0.425	0	40	DCAB	
Cc1noc(NC(=O)C2=NN(c3ccccc3)[C@@H](C(N)=O)C2)n1	42703271	ZZLVPGXVAUHUNQ-LLVKDONJSA-N	314.305	0.437	0	40	DCAB	
NC(=O)CN1CCN(Cc2nc(-c3cccs3)no2)CC1	54977830	LIAVJYFKSOINMB-UHFFFAOYSA-N	307.379	0.401	0	40	DCAB	
COCCN(C)CCNC(=O)N1CCC[C@H]2CN(C)CC[C@@H]21	108382604	DUEQEMMRQUYRTO-GJZGRUSLSA-N	312.458	0.690	0	40	DCAB	
CCOC(=O)c1cn[nH]c1S(=O)(=O)Nc1ccc[nH]c1=O	58156674	FIHUEOZLKVBRRC-UHFFFAOYSA-N	312.307	0.076	0	40	DCAB	
CC1CCN(C(=O)Cn2c(-c3ncccn3)noc2=O)CC1	58292729	KLAZYFYGWGRVET-UHFFFAOYSA-N	303.322	0.552	0	40	DCAB	
CS(=O)(=O)c1nc(C(=O)Nc2nc[nH]n2)c2ccccn12	58358223	AURRUQDSHZDQIX-UHFFFAOYSA-N	306.307	0.108	0	40	DCAB	
O=C(CN1CCO[C@H](c2ccc(F)cc2)C1)N1CCNC1=O	13004231	ZINAVFUBFQRETI-ZDUSSCGKSA-N	307.325	0.751	0	40	DCAB	
CC(=O)NCCCNC(=O)Cn1cnc2c(C)cccc2c1=O	13011898	HMPOTNAGSXLNCO-UHFFFAOYSA-N	316.361	0.347	0	40	DCAB	
CCc1nnc2n1CCN(Cc1cc(=O)n3ccccc3n1)C2	69493105	BZQKBWZUKYZOOL-UHFFFAOYSA-N	310.361	0.864	0	40	DCAB	
Cc1cc(NC(=O)[C@H](C)S(=O)(=O)CCCCCO)no1	69352109	RESLUAPTHSKTMS-JTQLQIEISA-N	304.368	0.887	0	40	DCAB	
C[C@@H](C(=O)NCc1ccco1)N1CCO[C@H](Cn2cncn2)C1	69979557	NYJDFEYAWNMADR-JSGCOSHPSA-N	319.365	0.277	0	40	DCAB	
C[C@@H](O)CN1CCN(C(=O)c2cc(=O)[nH]c3ccccc23)CC1	75602819	ZNZPGXWQBHUZFC-GFCCVEGCSA-N	315.373	0.667	0	40	DCAB	
COCCS(=O)(=O)c1ccc(C(=O)NCc2cc[nH]n2)cc1	71850959	JADMZOFZVSHYHL-UHFFFAOYSA-N	323.374	0.760	0	40	DCAB	
CC[C@H]1CN(CC(=O)Nc2c(C)n[nH]c2C)CCN1C[C@@H](C)O	71877549	LLNNGOPJLMHJCG-RISCZKNCSA-N	323.441	0.742	0	40	DCAB	
Cc1cccc(C2(C(=O)N3CC[C@]4(C3)NC(=O)NC4=O)CC2)c1	72290717	QRBRGKCABPBSHI-QGZVFWFLSA-N	313.357	0.837	0	40	DCAB	
CC(=O)N1CCN(C(=O)CNC(C)(C)c2nccs2)CC1	72662762	QCRHASTZYXZFIC-UHFFFAOYSA-N	310.423	0.659	0	40	DCAB	
C/C=C/C[S@@](=O)CC(=O)N[C@@H](C)C(=O)N1CCCCC1	95417643	JWOQHTMMVRLFEA-GSNWYEJOSA-N	300.424	0.828	0	40	DCAB	
COC(=O)Cn1nc2n(c1=O)C(=O)N(c1ccc(C)cc1)C2	1547201201	ONSJBPMLLYOPEN-UHFFFAOYSA-N	302.290	0.515	0	40	DCAB	
CC(=O)N1C[C@@H]2CN(S(=O)(=O)c3cccs3)C[C@H]2C1	63527637	BTLCQSRUXZRPKR-GHMZBOCLSA-N	300.405	0.847	0	40	DCAB	
O=C(NCCCO)c1c(O)n2c3c(cccc3c1=O)CCC2	2134030	OYRKTRBOSLOTHO-UHFFFAOYSA-N	302.330	0.766	0	40	DCAB	biogenic
CC(=O)N1CCC[C@H]1c1nc(C)cc(N2CC(C(=O)O)C2)n1	72365208	SECACFYALVMKDU-LBPRGKRZSA-N	304.350	0.989	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)c2coc(C)n2)cc1	186865945	RACQSOXRWWCYOC-UHFFFAOYSA-N	323.374	1.000	0	40	DCAB	
COc1cc(NC(=O)[C@H]2CCCS2(=O)=O)ccc1C(=O)O	568246653	UOZDQZQZOUBBIC-LLVKDONJSA-N	313.331	0.909	0	40	DCAB	
O=C(NC1CC1)N1C[C@H]2CN(CCN3CCCC3)C(=O)[C@H]2C1	96245050	CQGJDLRYSMUQOJ-OCCSQVGLSA-N	306.410	0.344	0	40	DCAB	
O=C(c1cnccn1)N1C[C@H]2C(=O)N(c3cncnc3)CC[C@H]2C1	96082100	SYRCRSTYMSFRCP-WCQYABFASA-N	324.344	0.392	0	40	DCAB	
COCCN1CC[C@H]2CN(C(=O)c3cnoc3C)C[C@@H]2C1=O	96249037	QULSFGCAYIJCBT-AAEUAGOBSA-N	307.350	0.550	0	40	DCAB	
CC1(C)S[C@@H](CNC(=O)[C@H](N)c2ccccc2)N[C@H]1C(=O)O	95698957	PIIGZYMBHCDKIJ-TUAOUCFPSA-N	323.418	0.697	0	40	DCAB	
Cc1noc(C[C@H]2C[C@H]3CN(C(=O)C4CCOCC4)C[C@H]3O2)n1	96217338	HSTQLRQSXPNJFH-BFHYXJOUSA-N	321.377	0.963	0	40	DCAB	
COc1ccccc1CC(=O)N1CC[C@H](O)[C@@H](NC(C)=O)CC1	257282889	OVSFABVSSSPWJJ-GJZGRUSLSA-N	320.389	0.726	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(C)=O)CCN(C(=O)c2ccc(C)cc2)C1	257312213	UMWPPTSHBNDIPJ-OAHLLOKOSA-N	317.389	0.662	0	40	DCAB	
CC[C@H](NC(=O)N1CC[C@@H](S(C)(=O)=O)C1)[C@H]1CCCO1	252484490	FXPRTJCARURRPN-GRYCIOLGSA-N	304.412	0.773	0	40	DCAB	
CC(=O)N1CCN(C)[C@@H](C(=O)NCCCc2ccccc2)C1	257314173	UVPOFUVCUBWYKF-MRXNPFEDSA-N	303.406	0.898	0	40	DCAB	
OC[C@@H]1O[C@@H](n2nnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O	5049030	XUIJNCCBICNURA-LNFKQOIKSA-N	320.132	0.350	0	40	DCAB	
CN(C)CCOC(=O)c1ccc(NC(=O)/C=C/C(=O)O)cc1	6437031	ZJXYNHXJMPMYQS-BQYQJAHWSA-N	306.318	0.984	0	40	DCAB	
Cc1cc(C)n(-c2cc(N3CCS(=O)(=O)CC3)ncn2)n1	1888855742	DLIBEGXDBUESOE-UHFFFAOYSA-N	307.379	0.514	0	40	DCAB	
Cn1cccc(C(=O)N2CC[C@@]3(C2)Cn2ccnc2CO3)c1=O	1614941155	QCWZDIPCVDFIKX-INIZCTEOSA-N	314.345	0.397	0	40	DCAB	
O=C(COCc1ccccc1)N1CC(CN2C(=O)COC2=O)C1	575614925	ARXNXEDNKWVVDO-UHFFFAOYSA-N	318.329	0.640	0	40	DCAB	
CCc1ccccc1NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	4270155	MCMJJMHINJYDIB-UHFFFAOYSA-N	323.374	0.447	0	40	DCAB	
O=C(COc1nncc2ccccc12)N[C@H]1CCS(=O)(=O)C1	6051559	IJLMSLGIEXKCDK-NSHDSACASA-N	321.358	0.312	0	40	DCAB	
CCNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(NC(C)=O)cc1	7689581	PABNCAVMYITNFJ-SECBINFHSA-N	313.379	0.448	0	40	DCAB	
COCC(=O)NC[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1	8986954	ANOBAJQYPMSPJG-SNVBAGLBSA-N	306.318	0.531	0	40	DCAB	
Cc1ccc([C@H]2CC(=C3C(=O)N(C)C(=O)N(C)C3=O)NN2)s1	9419604	BOWFUPNDSHDJJV-MRVPVSSYSA-N	320.374	0.900	0	40	DCAB	
C[C@H]1CC(=O)NN1Cc1nnc2n(C)c(=O)c3ccccc3n12	12597536	KBLSKLFZCPRDKY-VIFPVBQESA-N	312.333	0.207	0	40	DCAB	
Cc1noc(C)c1CC(=O)NCc1ccc(S(N)(=O)=O)cc1	12909343	PIVCCIGWYYVEGT-UHFFFAOYSA-N	323.374	0.798	0	40	DCAB	
O=C1[C@@H]2CCCN2c2ncccc2N1CC1(O)CCNCC1	19346548	WYXXIHMZNVHQKI-ZDUSSCGKSA-N	302.378	0.512	0	40	DCAB	
CCc1cnc2c(c1N[C@H](C)COC)c(=O)n(C)c(=O)n2C	22767712	NCLSDFHZFGYBJK-SECBINFHSA-N	306.366	0.641	0	40	DCAB	
CC(C)NC(=O)NC(=O)[C@@H](C)N1CCN(c2ccccn2)CC1	24572822	XPYDVJBDXBOPPI-CYBMUJFWSA-N	319.409	0.826	0	40	DCAB	
COc1ccc(NC(=O)CSc2cn[nH]c(=O)n2)cc1OC	31773886	OFRDDSYJWFILEB-UHFFFAOYSA-N	322.346	0.913	0	40	DCAB	
CCN1CCC[C@@H]1CNS(=O)(=O)c1ncn(C)c1Cl	35186436	JSOIOVGGXYRZLB-SECBINFHSA-N	306.819	0.836	0	40	DCAB	
O=C(NC[C@H]1CCS(=O)(=O)C1)c1cn(-c2ccccc2)nn1	40508819	XQOCGCKTFNUTSM-LLVKDONJSA-N	320.374	0.432	0	40	DCAB	
CCCCn1nc(C(=O)N(C)CC(N)=O)c2ccccc2c1=O	46979632	YZHFRUCJGPZXHO-UHFFFAOYSA-N	316.361	0.754	0	40	DCAB	
CCN1CC[C@H](CNC(=O)N2CCN(c3ncccn3)CC2)C1	48251811	GCUAZXRACWVUCX-CQSZACIVSA-N	318.425	0.650	0	40	DCAB	
CC(C)CS(=O)(=O)CC(=O)N1CCC(CC(N)=O)CC1	49393800	IVAXJWGFLIPCBV-UHFFFAOYSA-N	304.412	0.171	0	40	DCAB	
O=C(O)[C@@H]1CN(C(=O)c2cc(Cl)c3c(c2)OCO3)CCO1	49864844	TTWSDHXKDHZNGN-JTQLQIEISA-N	313.693	0.994	0	40	DCAB	
CC(C)CS(=O)(=O)CC(=O)N(CC(N)=O)C1CCCC1	65513025	GRTFRYUBCGAHPZ-UHFFFAOYSA-N	304.412	0.314	0	40	DCAB	
CCOc1cccc(C(=O)Nc2nnc(S(C)(=O)=O)[nH]2)c1	69380275	SYJYRZKCJVECGM-UHFFFAOYSA-N	310.335	0.859	0	40	DCAB	
CC(C)N(C)C(=O)[C@H]1CSCN1S(=O)(=O)N(C)C(C)C	69705845	FJWVZNHQUKYVOS-LLVKDONJSA-N	323.484	0.813	0	40	DCAB	
CCc1nc2n(n1)C[C@H](NCCCS(=O)(=O)N(C)C)CC2	69876991	KSRDITGTURYTSC-LLVKDONJSA-N	315.443	0.026	0	40	DCAB	
CCOCCN1CCN([C@H](C)C(=O)NCc2ccco2)CC1	70021791	JOBARWMHTXCYSR-CQSZACIVSA-N	309.410	0.938	0	40	DCAB	
C[C@H]1CN(C(=O)c2csc(S(N)(=O)=O)c2)C[C@H](C)O1	71812217	WSWHRMDKKDPVNR-YUMQZZPRSA-N	304.393	0.645	0	40	DCAB	
c1cnnc(N2CCC[C@H](NCc3nnnn3C3CC3)C2)c1	71859694	VLMUWXIPONLIFJ-NSHDSACASA-N	300.370	0.557	0	40	DCAB	
CN1C(=O)CO[C@@H](C(=O)Nc2cnn(C)c2)[C@@H]1c1ccccc1	72237884	DGEOBBAPAIIMBR-LSDHHAIUSA-N	314.345	0.957	0	40	DCAB	
CC(=O)N1CCC[C@@H](c2cc(C(=O)N3CCOCC3)[nH]n2)C1	72356363	PFXAPDITIWLRLF-GFCCVEGCSA-N	306.366	0.608	0	40	DCAB	
CN(Cc1nnc(C2CC2)n1C)[C@H]1CCN(CC(C)(C)O)C1	84325929	QRINROYLFLZYHN-ZDUSSCGKSA-N	307.442	0.970	0	40	DCAB	
CCOc1ccc(S(=O)(=O)N2CCOC[C@H]2C(=O)O)cc1	88376810	JLMPCRQLBYBUMJ-LBPRGKRZSA-N	315.347	0.559	0	40	DCAB	
O=C1CC[C@@H](NC(=O)c2ccccc2Br)C(=O)N1	89754164	WJOTXXQZTRKIBF-SECBINFHSA-N	311.135	0.984	0	40	DCAB	
O=C([C@H]1CCCO1)N1CC[C@@]2(CC(=O)N(c3cncnc3)C2)C1	96077543	HVSMWNULIUYOMC-CZUORRHYSA-N	316.361	0.611	0	40	DCAB	
O=C(NCc1cnc2n1CCN(S(=O)(=O)C1CC1)C2)C1CC1	96087578	ZHJCLUIEQCEMOT-UHFFFAOYSA-N	324.406	0.217	0	40	DCAB	
O=C(N1CCCO1)[C@]12COC[C@H]1CN(Cc1nccs1)C2	96110137	SNZDBMUVUANYOE-BXUZGUMPSA-N	309.391	0.755	0	40	DCAB	
COCc1nc2n(n1)CCC[C@H]2NS(=O)(=O)CC(C)C	97015118	DBTPILFTTHLVHL-SNVBAGLBSA-N	302.400	0.835	0	40	DCAB	
C[C@@H]1CN(C[C@@H](O)CN2CCc3c(ncn3C)C2)C[C@@H](C)O1	106666419	HKACZSQHNXZJHZ-MCIONIFRSA-N	308.426	0.248	0	40	DCAB	
Cn1c(=O)oc(=O)c2cc(I)cnc21	118896538	IKCRIZQJUDLHGN-UHFFFAOYSA-N	304.043	0.491	0	40	DCAB	
CC1(C)CC(NC(=O)C(=O)NC[C@H]2CCCO2)CC(C)(C)N1	170341675	YJEKNXKNQUIJOB-GFCCVEGCSA-N	311.426	0.707	0	40	DCAB	
O=C(O)c1[nH]c(=O)n(-c2ccccc2)c(=O)c1CN1CCCC1	222657448	CVNHLSLXNYMUCL-UHFFFAOYSA-N	315.329	0.820	0	40	DCAB	
CC(C)NC(=O)[C@@H]1COC2(CN(C(=O)[C@@H]3C[C@@H]3C)C2)CN1C	575403876	IFUSJILWWFKOOV-XQQFMLRXSA-N	309.410	0.079	0	40	DCAB	
CO[C@H]1CN(C(=O)/C=C/c2cnc[nH]2)C[C@H]1CC(=O)N(C)C	585290046	ZKIQGSZTOWEYRM-FVKZJRLBSA-N	306.366	0.375	0	40	DCAB	
CO[C@@H](CNC(=O)N1C[C@H]2CS(=O)(=O)C[C@H]2C1)C(C)(C)C	1548451644	QTIASWZKVNFJII-TUAOUCFPSA-N	318.439	0.734	0	40	DCAB	
CNC(=O)[C@@]12CCOC[C@@H]1CN(C(=O)NCc1cc(C)no1)C2	1548453223	GFTQNODZLMIIOL-XHDPSFHLSA-N	322.365	0.277	0	40	DCAB	
Cc1cc(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)n(C)n1	1775966085	SNHOPJYLJMANKO-UHFFFAOYSA-N	318.312	0.147	0	40	DCAB	
CN1C[C@]2(CCN(C(=O)Cc3ccncc3)C2)COCC1=O	2037984588	GKXZUZPHAVRUCG-INIZCTEOSA-N	303.362	0.331	0	40	DCAB	
NC(=O)c1ccc(NC(=O)COC(=O)c2cnccn2)cc1	2655450	MDJUDZCKZDHIAD-UHFFFAOYSA-N	300.274	0.371	0	40	DCAB	
CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc2c(c1)OCO2	3520939	HVGJBJZJUMKVFY-MRVPVSSYSA-N	308.290	0.806	0	40	DCAB	
NC(=O)c1c(NC(=O)C(=O)N2CCOCC2)sc2c1CCC2	6669791	OAYIDLSCAFSRSP-UHFFFAOYSA-N	323.374	0.133	0	40	DCAB	
COc1ccc(Cn2c(=O)c3c(ncn3C)n(C)c2=O)cc1F	7738284	HMURHELZSSHQOM-UHFFFAOYSA-N	318.308	0.630	0	40	DCAB	
Cc1cc(C)n2nc(C(=O)NCc3nnc4ccccn34)nc2n1	8395542	HIRYWDSAHJCKLK-UHFFFAOYSA-N	322.332	0.714	0	40	DCAB	
COCCNC(=O)[C@H](C)n1nc(-c2ccc(C)o2)cc(N)c1=O	12182907	LJDOBLXRFOQEJG-JTQLQIEISA-N	320.349	0.718	0	40	DCAB	
CC(C)[C@H](CNC(=O)Cn1nnc2ccccc2c1=O)N(C)C	12949334	AHCWFNRUWGYVMU-AWEZNQCLSA-N	317.393	0.494	0	40	DCAB	
NC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(F)cc2)C1	19862211	IEBNWJPMRZPIHQ-LLVKDONJSA-N	300.355	0.853	0	40	DCAB	
C[C@@H](Cc1ccco1)NC(=O)C1CCN(S(N)(=O)=O)CC1	25300898	JVHRMWIVTLOUKK-JTQLQIEISA-N	315.395	0.242	0	40	DCAB	
COC(=O)CNC(=O)[C@H](NC(=O)c1ccc(F)cc1)C(C)C	30693355	IGBWRVUUFHLTNC-CYBMUJFWSA-N	310.325	0.869	0	40	DCAB	
O=C1NC(=O)C2(CCN(C(=O)CSc3ccccc3)CC2)N1	44894552	YQVVLFPHVUGUNP-UHFFFAOYSA-N	319.386	0.979	0	40	DCAB	
Cc1ccccc1CS(=O)(=O)Cc1nc(N)nc(N(C)C)n1	48252003	QSINBOSSQYNTBQ-UHFFFAOYSA-N	321.406	0.943	0	40	DCAB	
O=C(O)CCNC(=O)Cn1nc(-c2ccc(F)cc2)ccc1=O	49546090	WLXCETIRBVNHOK-UHFFFAOYSA-N	319.292	0.640	0	40	DCAB	
CCN(CC)S(=O)(=O)NCCNC(=O)Cc1ccccc1	58268682	YDFNHOGWFYCIFR-UHFFFAOYSA-N	313.423	0.522	0	40	DCAB	
C[C@@]1(C(=O)O)CCN(C(=O)[C@H]2CCCCN2S(C)(=O)=O)C1	62913614	ANCKDWVQDFBFKI-ZWNOBZJWSA-N	318.395	0.124	0	40	DCAB	
CCc1nc2n(n1)C[C@@H](NCC(=O)Nc1cc(C)on1)CC2	69620863	AXCSFNJNNSLXCX-JTQLQIEISA-N	304.354	0.680	0	40	DCAB	
CC(C)=CC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1	69841271	KPZQPNVESYWXJW-STQMWFEESA-N	300.424	0.720	0	40	DCAB	
C[C@](O)(CNC(=O)C(=O)NCC(F)(F)F)c1ccccc1	70639794	JVQWBOOUTJRFBI-LBPRGKRZSA-N	304.268	0.689	0	40	DCAB	
C[C@H]1CCCCN1S(=O)(=O)N1CCCN(CCO)CC1	71349446	FJTGUPFGMNPHTK-ZDUSSCGKSA-N	305.444	0.106	0	40	DCAB	
NC(=O)C1(CNC(=O)Cc2ccc3c(c2)OCO3)CCOCC1	71820871	HRIRXRFBQNKSKC-UHFFFAOYSA-N	320.345	0.356	0	40	DCAB	
COc1ccccc1CCNC(=O)CNC[C@H]1CN(C)CCO1	72267981	OQGXTEZRWVXLPA-HNNXBMFYSA-N	321.421	0.274	0	40	DCAB	
CC(C)[C@@H](C(=O)N[C@H]1CCc2nccn2C1)N1CCCC1=O	72279410	KOFBUVNECNZJSO-WFASDCNBSA-N	304.394	0.961	0	40	DCAB	
CN(C)[C@@H](CNC(=O)NCC[C@@H]1CCCO1)c1cnn(C)c1	72287685	GDFQDTNYPJDSRN-KBPBESRZSA-N	309.414	0.891	0	40	DCAB	
Cn1cc(C(=O)N2CCC[C@@](C)(c3[nH]ncc3C(N)=O)C2)cn1	72388800	IHWIDUOENYRDCB-OAHLLOKOSA-N	316.365	0.436	0	40	DCAB	
O=C(Cn1cnnn1)NCc1c(F)cccc1OC(F)F	73280950	ULOKCHBTIRAGHW-UHFFFAOYSA-N	301.228	0.730	0	40	DCAB	
Cn1cc(NC(=O)[C@@H]2COCC(=O)N2Cc2ccccc2)cn1	89755884	YETZZWBSJBNCJB-AWEZNQCLSA-N	314.345	0.786	0	40	DCAB	
Cc1[nH]c(=O)ccc1C(=O)N1CCC(Cn2ccnn2)CC1	95435589	BVPZODOMOVFHDY-UHFFFAOYSA-N	301.350	0.827	0	40	DCAB	
CCS(=O)(=O)N1CC[C@H]2[C@H]1CC(=O)N2Cc1ccncc1	96055698	VOCRXMHHRQEXGL-QWHCGFSZSA-N	309.391	0.607	0	40	DCAB	
CN(C)S(=O)(=O)N1CC(S(=O)(=O)C2CCCCC2)C1	96104385	SEHMEEIEVGTRCI-UHFFFAOYSA-N	310.441	0.225	0	40	DCAB	
CS(=O)(=O)N1CCOC[C@@H]1c1nccc(N2CCCC2)n1	96219059	KGFJZRXLFUJIMZ-LLVKDONJSA-N	312.395	0.410	0	40	DCAB	
COC(=O)c1ccccc1C(=O)N1CC[C@@H](S(C)(=O)=O)C1	96369540	ACKGPXAGBGOMDC-SNVBAGLBSA-N	311.359	0.732	0	40	DCAB	
C[C@@H](CNc1cc(N2CCC[C@H]2CO)ncn1)N1CCOCC1	106905882	WIMCNWSAXYBZTD-KBPBESRZSA-N	321.425	0.570	0	40	DCAB	
CCN1C(=O)CO[C@@H]2CN(Cc3ccc4c(c3)OCO4)C[C@H]21	107252820	MHRMXXJUDYAJJK-IUODEOHRSA-N	304.346	0.847	0	40	DCAB	
COC(=O)[C@@H](NCc1cncc(Br)c1)[C@@H](C)O	191963665	FWTAILZKQMDYQP-XCBNKYQSSA-N	303.156	0.856	0	40	DCAB	
CN(C)[C@@H]1CCN(c2nccnc2N2CC[C@@H](N(C)C)C2)C1	195565366	OMEGFJUMSQYKLB-ZIAGYGMSSA-N	304.442	0.757	0	40	DCAB	
O=C(c1ccncc1)N1CCN(C2CCS(=O)(=O)CC2)CC1	238946454	WLZQRNLJWJRUGO-UHFFFAOYSA-N	323.418	0.417	0	40	DCAB	
COCC(=O)N1CCC[C@H](c2cnc(N3CCOC3=O)cn2)C1	257281210	OOCVJTVMRKFKJF-NSHDSACASA-N	320.349	0.786	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(=O)CCN(C)c2ccc(F)cc2)CCN1	257327119	XAAYPMFGRBDXMC-AWEZNQCLSA-N	322.384	0.198	0	40	DCAB	
COc1cnc(C(=O)N2CCC[C@H](CN3CCOCC3)C2)nc1	552021377	VXOQYKZAGVLMNF-CYBMUJFWSA-N	320.393	0.670	0	40	DCAB	
C[C@H](CC(=O)N1CCN(c2ncc[nH]2)CC1)c1cnn(C)c1	565191043	PDISWXUDJKUJLU-GFCCVEGCSA-N	302.382	0.986	0	40	DCAB	
O=C([C@@H]1[C@H]2COC[C@H]21)N1CCc2ncnc(NC3CC3)c2CC1	1565550263	WPJPAKCKDPJQOD-NHAGDIPZSA-N	314.389	0.871	0	40	DCAB	
O=C(NC[C@H]([C@@H]1CCOC1)N1CCOCC1)Nc1ccccn1	45536677	BHWYUCRGXJFAEW-ZIAGYGMSSA-N	320.393	0.940	0	40	DCAB	
C1CN1Sc1nc(SN2CC2)nc(SN2CC2)n1	1591230	VJLSMCLJVYOULC-UHFFFAOYSA-N	300.438	0.840	0	40	DCAB	
COc1cccc(C(=O)N2CCC[C@H](NS(C)(=O)=O)C2)c1	29207372	ZRVMOWHMMRADSI-LBPRGKRZSA-N	312.391	0.849	0	40	DCAB	
CNC(=O)[C@H]1Cc2ccccc2CN1CC(=O)N1CCOCC1	32804035	KVMMOTOOVQISNM-OAHLLOKOSA-N	317.389	0.018	0	40	DCAB	
Cc1ccc(S(=O)(=O)N[C@@H](CCC(N)=O)C(=O)O)c(C)c1	2638912	XRCFYLHXXLSTTD-JTQLQIEISA-N	314.363	0.300	0	40	DCAB	
C[C@H](NC(=O)c1ccc[nH]c1=O)c1ccc(S(N)(=O)=O)cc1	21910984	AVHIARSUNNSBKM-VIFPVBQESA-N	321.358	0.513	0	40	DCAB	
CC(C)(C)C(=O)NCC(=O)N1CCN(c2nccs2)CC1	22699665	ACEAWSVTQFJNSV-UHFFFAOYSA-N	310.423	0.954	0	40	DCAB	
O=C(Cn1nc(-c2ccccc2)ccc1=O)NCCn1ccnc1	52902611	UDGVFFGYYQENIG-UHFFFAOYSA-N	323.356	0.923	0	40	DCAB	
CC(=O)N[C@H](C(=O)Nc1ccc(-n2cnnn2)cc1)C(C)C	8344933	CCSUATSHXDMULI-ZDUSSCGKSA-N	302.338	0.762	0	40	DCAB	
Cc1cnn(CC(=O)N2CCN(Cc3cscn3)CC2)c1	56987767	YYBBRXQWRZEFMX-UHFFFAOYSA-N	305.407	0.992	0	40	DCAB	
NS(=O)(=O)c1ccc(NC(=O)c2n[nH]cc2Cl)cc1	17030617	OAVXJODLUBWSNY-UHFFFAOYSA-N	300.727	0.963	0	40	DCAB	
O=C(NCCCN1CCOCC1)c1c[nH]c2ccccc2c1=O	22234018	FPEBSOXBNSFZGC-UHFFFAOYSA-N	315.373	0.980	0	40	DCAB	
O=C1CN(C[C@H](O)CO[C@H]2CCCc3ccccc32)CCN1	12875862	UNLZBCJIGFPMQN-HOCLYGCPSA-N	304.390	0.873	0	40	DCAB	
COc1ccc(NC(=O)COC(=O)c2nccnc2N)cc1	3507931	IWLNFPYOBKRLIW-UHFFFAOYSA-N	302.290	0.863	0	40	DCAB	
Cc1cc(NC(=O)[C@H](C)S(=O)(=O)[C@@H]2CCCOC2)on1	96001610	CTZGAWNTDUOZNW-VHSXEESVSA-N	302.352	0.904	0	40	DCAB	
Cc1csc(N2CCN(CCCS(N)(=O)=O)C[C@@H]2C)n1	69874804	KCYMWNBRNNIDGL-NSHDSACASA-N	318.468	0.641	0	40	DCAB	
COCc1nc(C(=O)N2CCC(N3CCNC3=O)CC2)cs1	65553183	QTLSGJXDPVHASE-UHFFFAOYSA-N	324.406	0.919	0	40	DCAB	
CC(=O)Nc1ccc(S(=O)(=O)NCc2ccnn2C)cc1	14239063	KIOGWFBSMYSJMF-UHFFFAOYSA-N	308.363	0.857	0	40	DCAB	
COc1ccc(C(=O)NN2C(=O)[C@H]3[C@@H]4C=C[C@@H](O4)[C@@H]3C2=O)cc1	18322777	NVTXREHUIIOIME-RNJOBUHISA-N	314.297	0.278	0	40	DCAB	
Cc1ccc(NC(=O)CN2C(=O)C(=O)N(C3CC3)C2=O)cc1	32689092	ZWZYZITWNLBEIK-UHFFFAOYSA-N	301.302	0.887	0	40	DCAB	
CS(=O)(=O)CCn1cnc2c(nnn2-c2ccccc2)c1=O	71792483	DCOSHOOOXLFWFQ-UHFFFAOYSA-N	319.346	0.022	0	40	DCAB	
CC(C)COC1CCN(C(=O)Cn2ccc(=O)[nH]c2=O)CC1	71821408	MWLMZCSYAFRKRY-UHFFFAOYSA-N	309.366	0.200	0	40	DCAB	
C[C@H](O)CN1CCN(C(=O)Cc2ccc3c(c2)CCO3)CC1	71871128	BDNCYNHHXXNMBL-ZDUSSCGKSA-N	304.390	0.689	0	40	DCAB	
CCOC(=O)CN(C[C@@H]1CCCO1)C(=O)c1cnc(C)cn1	72297035	CJKZXKSAMBSALF-LBPRGKRZSA-N	307.350	0.969	0	40	DCAB	
O=C([C@H]1CC(=O)N(C2CC2)C1)N1CCC[C@@H](n2cncn2)C1	72234813	SXQMOJCTXXRBHE-WCQYABFASA-N	303.366	0.453	0	40	DCAB	
C[C@H]1CN(C)CCN1C(=O)Cn1nc(-c2ccccc2)oc1=O	89938107	IQNMRGCBAZPMOB-LBPRGKRZSA-N	316.361	0.666	0	40	DCAB	
CN(C)C(=O)N1CCC[C@H](C(=O)N[C@H](C(=O)O)C(C)(C)C)C1	95350376	DTZOTRMURFJHPL-WDEREUQCSA-N	313.398	0.996	0	40	DCAB	
Cc1nsc(N2CCN(CC(=O)NCc3ccco3)CC2)n1	78970436	MOPOJFXIDZHYTA-UHFFFAOYSA-N	321.406	0.878	0	40	DCAB	
CN(C(=O)c1ccc(-n2[nH]c(O)nc2=O)cc1)c1ccn(C)n1	1567857984	UGOPJPDXMANARM-UHFFFAOYSA-N	314.305	0.276	0	40	DCAB	
Cn1[nH]nnc1=NC1CCN(Cc2ccc(F)c(F)c2)CC1	518594016	KESCQFJJXVMGRY-UHFFFAOYSA-N	308.336	0.987	0	40	DCAB	
CN(C)c1ncccc1C(=O)N1C[C@@H](CN)C2(CCOCC2)C1	563207049	LCBOUZDHZCTBGO-CYBMUJFWSA-N	318.421	0.975	0	40	DCAB	
COC[C@@]1(NC(=O)[C@@H]2COCCN2C)COc2ccccc2C1	529958097	LWXGACOXRHNKCI-WMLDXEAASA-N	320.389	0.454	0	40	DCAB	
COc1ccc2c3c1O[C@H]1[C@H](O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314	95618850	LHTAJTFGGUDLRH-MYDSHOOGSA-N	317.385	0.840	0	40	DCAB	world
CCOC(=O)c1c(C)n([C@H](CCSC)C(=O)O)c[n+]1[O-]	95532069	IYUMJFKWTYCZEW-SECBINFHSA-N	302.352	0.985	0	40	DCAB	
Cn1cc(CN2C[C@H]3O[C@H](C[C@@H]3C(=O)N3CCCC3)C2)cn1	96253160	HOWDNAHGEDFZJQ-QLFBSQMISA-N	304.394	0.632	0	40	DCAB	
C1CO[C@H]2[C@@H](N3CCOCC3)CN(CC3CCOCC3)[C@H]2C1	96056329	DSADSNNRQUUACL-YESZJQIVSA-N	310.438	0.977	0	40	DCAB	
COCC(=O)NC[C@@H]1CN(Cc2cccnc2)Cc2cncn21	247817625	GUKGWRAFNCQZHV-OAHLLOKOSA-N	315.377	0.598	0	40	DCAB	
CN(C)C[C@@]1(O)CCN(C(=O)c2ccc(-n3cccn3)nc2)C1	257305533	SQLWANRBGFHXKP-INIZCTEOSA-N	315.377	0.406	0	40	DCAB	
CNc1nccnc1[C@@H]1CN(C(=O)c2cn(C)nc2C)CCO1	257306947	SWQZWYQABHAJCU-LBPRGKRZSA-N	316.365	0.774	0	40	DCAB	
Cc1cc(C)c2cc(C(=O)N[C@@H]3COC[C@@H](O)[C@H]3O)[nH]c2c1	585283805	DXCMYRDTGCBAIC-KFWWJZLASA-N	304.346	0.635	0	40	DCAB	
COCCN1CC[C@H]2CN(C(=O)c3ccnc(F)c3)C[C@@H]2C1=O	585107865	WJHMEWKUSFZRFJ-STQMWFEESA-N	321.352	0.788	0	40	DCAB	
COc1nccnc1O[C@H]1CCCN(C(=O)[C@H]2CCOC2)C1	225495894	TUFMVIDVLJYIGI-RYUDHWBXSA-N	307.350	0.892	0	40	DCAB	
Cn1nnnc1SCC(=O)c1ccc2c(c1)NC(=O)CO2	3291803	SGDIHYDMPLAFEY-UHFFFAOYSA-N	305.319	0.516	0	40	DCAB	
CC(=O)N1C[C@@H]2C[C@@H](C)N(c3ncnc4ncn(C)c34)[C@H]2C1	1888842861	RTBQPYWTLDXHIE-USWWRNFRSA-N	300.366	0.809	0	40	DCAB	
O=C1CN(C2CCN(c3ncccn3)CC2)C(=O)N1C1CC1	1888843569	AZDZAXIJALHOOI-UHFFFAOYSA-N	301.350	0.872	0	40	DCAB	
O=S(=O)(C1CC1)N1CCCN(c2ccc3nncn3n2)CC1	1775995457	WXQOZIFSMJKEQB-UHFFFAOYSA-N	322.394	0.129	0	40	DCAB	
CC(C)CNC(=O)[C@H]1C[C@H]2CN(C(=O)c3cc[nH]n3)C[C@H]1O2	1565546792	DTJYVIRGFGCBQU-GMXVVIOVSA-N	306.366	0.411	0	40	DCAB	
COC(=O)C1=NN[C@@H]2C(=O)N(c3cc(C)ccc3C)C(=O)[C@@H]12	100050355	GUTVTRKIDBAZQV-MNOVXSKESA-N	301.302	0.294	0	40	DCAB	
Cc1ccc[n+](CC[n+]2ccc(CCS(=O)(=O)O)cc2)c1	3152761	ACDQUMXEGAGRGK-UHFFFAOYSA-O	308.403	0.701	0	40	DCAB	
NC(=O)[C@H](N)CCC[C@@H]1NC(=S)N(c2ccccc2)C1=O	6575382	XZPWKRZDRFWUGL-MNOVXSKESA-N	306.391	0.259	0	40	DCAB	
Cc1cccc(NC(=O)CN2N=N[C@@H]3C(=O)NC(=O)[C@H]32)c1C	102906778	YMQJXZKOIKIOOX-RYUDHWBXSA-N	301.306	0.318	0	40	DCAB	
CN(C)CCCNc1c(NCCCn2ccnc2)c(=O)c1=O	101676118	JWDWSPKKCRVRMF-UHFFFAOYSA-N	305.382	0.345	0	40	DCAB	
O=C(NC[C@@H]([C@H]1CCOC1)N1CCOCC1)c1cccnc1	42394551	WYFCIRSYNQDMAA-GJZGRUSLSA-N	305.378	0.549	0	40	DCAB	
CCOCCN1CCN([C@H](C)C(=O)Nc2ncccn2)C[C@@H]1C	106776964	KJXCXLCFZDPXLE-UONOGXRCSA-N	321.425	0.846	0	40	DCAB	
C[C@@H](NC(N)=O)C(=O)NCc1ccc(-n2ccnc2)c(F)c1	67873344	LVNWBTDSPWKBIH-SECBINFHSA-N	305.313	0.684	0	40	DCAB	
OC[C@@H]1O[C@H](Oc2ccc3ccccc3c2)[C@@H](O)[C@H](O)[C@H]1O	2149693	MWHKPYATGMFFPI-QMHWVQJVSA-N	306.314	0.019	0	40	DCAB	
O=C(C1CCNCC1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	16026482	VIVZVNQFGWIOBQ-GXTWGEPZSA-N	301.390	0.794	0	40	DCAB	
CS(=O)(=O)NC1CCN(C(=O)NCc2ccccn2)CC1	65439556	TXZIDCBZRFJTAM-UHFFFAOYSA-N	312.395	0.305	0	40	DCAB	
C[C@H]1CN(Cc2nccn2C)CCN1c1ccc2nncn2n1	69459218	QKSMQGYRYIUDIZ-LBPRGKRZSA-N	312.381	0.569	0	40	DCAB	
COc1ccc(CCNC(=N)NCCN2CCOCC2)cc1	66244952	VTDSBDNBRDAAAN-UHFFFAOYSA-N	306.410	0.684	0	40	DCAB	
Cc1nnc2n1CCN(C[C@H](O)CN(C)Cc1ccccc1)C2	69529256	ARFYYGWRRDGGPC-MRXNPFEDSA-N	315.421	0.895	0	40	DCAB	
Cc1nccn1[C@H]1CCCN(C(=O)CN2CSCC2=O)C1	69620323	RCMYUNILARZJTB-LBPRGKRZSA-N	308.407	0.888	0	40	DCAB	
C[C@H](OC[C@@H]1CCCCO1)C(=O)NC[C@@H]1CN(C)CCN1C	69738554	YKRYWBWQKKPVHX-ZNMIVQPWSA-N	313.442	0.323	0	40	DCAB	
C[C@H](Cc1cccc(F)c1)C(=O)O[C@@H]1CC(=O)N(CC(N)=O)C1	69967866	SEVBBIUZNJYBMB-ZWNOBZJWSA-N	322.336	0.634	0	40	DCAB	
COCCCNC(=O)[C@H]1CCCN(c2ncnc3[nH]cnc23)C1	9059742	BBRIJCACMVFPPF-NSHDSACASA-N	318.381	0.722	0	40	DCAB	
Cc1cn2c(n1)CC[C@@H](NC(=O)C[C@@H]1CCS(=O)(=O)C1)C2	72278934	AWBFEVRWYXSXQQ-NWDGAFQWSA-N	311.407	0.447	0	40	DCAB	
NS(=O)(=O)N1CCN(Cc2ccc(Cl)c(F)c2)CC1	96489587	CDCRULZUKRQRQS-UHFFFAOYSA-N	307.778	0.800	0	40	DCAB	
C[C@H]1CN(C(=O)CN2CCC[C@@H]2Cn2cccn2)C[C@@H](C)O1	71875537	ZQUQDFXKUSWTAW-QLFBSQMISA-N	306.410	0.983	0	40	DCAB	
CN(C)C1CCN(C(=O)c2ccnc(-n3cncn3)c2)CC1	71828404	KGVFHBUGCAXWFJ-UHFFFAOYSA-N	300.366	0.829	0	40	DCAB	
CN(C)[C@@H](CNC(=O)CC[C@@H]1NC(=O)NC1=O)c1ccccc1	97653526	KYYAOIDCYPMLDX-STQMWFEESA-N	318.377	0.394	0	40	DCAB	
Cc1ccc2ncc(C(=O)N3CCc4cncnc4C3)c(=O)n2c1	95396040	UZMMQDXTYZLZOZ-UHFFFAOYSA-N	321.340	0.991	0	40	DCAB	
C[C@H]1CN(C)[C@H](C)CN1CCNS(=O)(=O)c1ccccc1	95454178	YNGKKOOEXYJVJC-KGLIPLIRSA-N	311.451	0.989	0	40	DCAB	
COc1ccccc1N1CC[C@@H](CNC(=O)[C@@H]2CNC(=O)N2)C1	89473841	QXHJYNZDLAPPOQ-RYUDHWBXSA-N	318.377	0.319	0	40	DCAB	
CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)NC(C)C)cc1	408594837	PJYQTHNGAJUFAV-SNVBAGLBSA-N	300.380	0.887	0	40	DCAB	
Cc1nc([C@@H]2CCCN(CC(N)=O)C2)ncc1C(=O)N(C)C	72363761	APPCSQNLQYRHHE-LLVKDONJSA-N	305.382	0.152	0	40	DCAB	
COCC1(O)CCN(C(=O)c2ccc3c(c2)nc(O)n3C)CC1	534007022	YEWWSYBPVYSVGI-UHFFFAOYSA-N	319.361	0.892	0	40	DCAB	
CC(C)CCn1ccc(NC(=O)[C@@H](C)NS(C)(=O)=O)n1	122524615	FRZRVMXAQVUTPE-SNVBAGLBSA-N	302.400	0.805	0	40	DCAB	
O=C(Cn1nnc2ccccc21)NCCCN1CCOCC1	32611344	BZGWEKBAKHTQPF-UHFFFAOYSA-N	303.366	0.270	0	40	DCAB	
CC(=O)N1CCN(c2cc(CC[C@@H]3CCCN3)ncn2)CC1	72365056	GAEIVWPEJOSGBH-AWEZNQCLSA-N	303.410	0.830	0	40	DCAB	
CC(C)N(C)Cc1nnc2n1CCN(C(=O)c1cc[nH]n1)C2	96084939	HUTWACIGQNNZNX-UHFFFAOYSA-N	303.370	0.497	0	40	DCAB	
O=C(c1ccco1)N1C[C@@H]2OCCN(C[C@H]3CCCO3)[C@@H]2C1	96246484	SHDKBWQMIDQNIX-NFAWXSAZSA-N	306.362	0.984	0	40	DCAB	
COCCN1C[C@H]2OCC[C@H]2[C@H](C(=O)NCc2cccnc2)C1	96064901	UMZIAYRTBUEGNL-ARFHVFGLSA-N	319.405	0.681	0	40	DCAB	
CCN(CC)C(=O)CN1CCCN(C(=O)c2cncnc2)CC1	332221414	KLTMPIVKDHOQCW-UHFFFAOYSA-N	319.409	0.493	0	40	DCAB	
CCS(=O)(=O)C[C@@]1(c2cccc(C)c2)OC[C@@H](CO)O1	96531883	ZUEDZYXVHRFLPA-ZIAGYGMSSA-N	300.376	0.990	0	40	DCAB	
Cc1cccc(C(=O)N2C[C@H]3CN(c4cncnc4)C(=O)[C@H]3C2)n1	96053658	QIBYPTSKAVZGFW-JSGCOSHPSA-N	323.356	0.915	0	40	DCAB	
O=C(O)CCC(=O)N1CC[C@H]2[C@@H]1CC(=O)N2c1cccnc1	96246040	MHAFFNQFIYJXFG-RYUDHWBXSA-N	303.318	0.653	0	40	DCAB	
CCOCC(=O)N1C[C@@H](O)[C@H](N(C)Cc2ccc(OC)cc2)C1	257336478	YOQQAVKKWLCRBK-HZPDHXFCSA-N	322.405	0.735	0	40	DCAB	
Cc1nccn1CC(=O)N1CCOC[C@H]1CCc1cnccn1	257204149	ATFNWNJKRBXQBO-OAHLLOKOSA-N	315.377	0.842	0	40	DCAB	
COCC(=O)N1CCO[C@@H](CCc2ccnc(N(C)C)c2)C1	257256092	KKAYIQLSRZIFRD-AWEZNQCLSA-N	307.394	0.954	0	40	DCAB	
CN1CCC(N2CC[C@H](c3[nH]ncc3S(C)(=O)=O)C2)CC1	257218392	DCZATHCTPRUDLF-NSHDSACASA-N	312.439	0.697	0	40	DCAB	
COCCC(=O)N(C)C[C@@]1(O)CCCN(c2ncccn2)C1	257309546	UBIWOKXDGDXAPT-HNNXBMFYSA-N	308.382	0.303	0	40	DCAB	
NC(=O)[C@@H]1CCN(C(=O)/C=C/c2ccc3c(c2)OCCO3)C1	41126622	SZJBUQINAAQNGL-FXMSTWTQSA-N	302.330	0.805	0	40	DCAB	
Cc1ncsc1C(=O)NCCn1nc2c(cc1=O)CCC2	585150304	KCJRMLPXVGMLCN-UHFFFAOYSA-N	304.375	0.927	0	40	DCAB	
COC(=O)CN1C(=O)N/C(=C/c2ccc(O)c(OC)c2)C1=O	5006472	RIRVZZYVFFFVOL-WEVVVXLNSA-N	306.274	0.467	0	40	DCAB	
Cc1cc(C)nc(O[C@H]2CCN(C(=O)N3CCN(C)CC3)C2)n1	390827968	MREDEAJBFLZRCT-AWEZNQCLSA-N	319.409	0.914	0	40	DCAB	
O=C(O)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C[C@]23C=C[C@H]1O3	3882722	SLPZEBLBIJOIBQ-QZDOHJIMSA-N	315.281	0.786	0	40	DCAB	
CNC(=O)C1(N=c2ccn(C)[nH]2)CCN(C(=O)CC2CC2)CC1	2055746260	HDHOPSJEGNNNLQ-UHFFFAOYSA-N	319.409	0.161	0	40	DCAB	
Cc1cncc(N2CCO[C@@H](C(=O)N3CCSCC3)C2)n1	2086883024	VSEDODXKFIIWIL-GFCCVEGCSA-N	308.407	0.566	0	40	DCAB	
COc1nc(CNC(=O)c2ccoc2)nc(N2CCOCC2)n1	575608409	TXMWPFZEEFDASS-UHFFFAOYSA-N	319.321	0.240	0	40	DCAB	
C[C@H]1Oc2ccccc2O[C@@H]1C(=O)OCc1nc(N)nc(N)n1	10955427	XAQXGSBDKWGTCX-HQJQHLMTSA-N	317.305	0.308	0	40	DCAB	
CCOC(=O)[C@@H]1CC(=O)[C@@H](C(=O)OCC)N1C(=O)OCC	1857793090	GKQFTUVASKINEE-WPRPVWTQSA-N	301.295	0.281	0	40	DCAB	
CCn1nnc(NC(=S)NC(=O)COc2ccccc2)n1	558389	LGNQPWAFULRVOP-UHFFFAOYSA-N	306.351	0.585	0	40	DCAB	
CC(C)Cn1c(N)c(C(=O)CN2CCCCC2)c(=O)[nH]c1=O	28900733	RZGPHSFECFZMRU-UHFFFAOYSA-N	308.382	0.443	0	40	DCAB	
Cc1cc(C)n(CC(=O)N2CCN(c3ncccn3)CC2)n1	31480979	OQYCMHWTFXBJIT-UHFFFAOYSA-N	300.366	0.639	0	40	DCAB	
C[C@H]1COCCN1S(=O)(=O)c1ccc2c(c1)CCC(=O)N2	40511363	AVIQUUNHXLQBJQ-JTQLQIEISA-N	310.375	0.981	0	40	DCAB	
CS(=O)(=O)CC[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O	206322	LHFMZTWTJXSQGK-JTQLQIEISA-N	311.315	0.171	0	40	DCAB	
COc1ccc(N2C(=O)C[C@@H](NCCc3c[nH]cn3)C2=O)cc1	105331273	BTNCFGDKDXJXMS-CQSZACIVSA-N	314.345	0.883	0	40	DCAB	
C[C@@H](C1CC1)n1[nH]cc/c1=N\C(=O)CN1CCC(C(N)=O)CC1	101985374	GCRYULPLFQDWGI-FXONDUCNSA-N	319.409	0.412	0	40	DCAB	
O=C1C[C@@H](c2ccccc2)N(C(=O)CN2CCCC2=O)CCN1	47228999	XAASFBXCFABDPL-AWEZNQCLSA-N	315.373	0.699	0	40	DCAB	
CCOC(=O)c1ncn2c(N)c(C(=O)NC3CCCC3)nnc12	1414348	NNSBGEMXBOJQCO-UHFFFAOYSA-N	318.337	0.556	0	40	DCAB	
OCCn1nccc1C1CCN(c2ccc3nnnn3n2)CC1	58296435	BDBQJYOPXWRUOR-UHFFFAOYSA-N	314.353	0.092	0	40	DCAB	
Cc1cc(C)c(CNC(=O)c2cccnc2-n2cncn2)c(=O)[nH]1	58249289	CMXKDZGGQWNPPB-UHFFFAOYSA-N	324.344	0.897	0	40	DCAB	
NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)CCC(=O)N2	10746838	QGIXUFUXJSUWEE-LBPRGKRZSA-N	323.374	0.210	0	40	DCAB	
CCNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc2c(c1)OCO2	3520940	HVGJBJZJUMKVFY-QMMMGPOBSA-N	308.290	0.806	0	40	DCAB	
CC[C@@H](CO)NC(=O)C(=O)Nc1cccc(N2CCOC2=O)c1	48604845	ANGQYQRUOJXOAP-JTQLQIEISA-N	321.333	0.469	0	40	DCAB	
NC(=O)c1cnc(NC[C@H]2CCS(=O)(=O)C2)c(Cl)c1	48608091	GRRSKBBNHGGUBD-SSDOTTSWSA-N	303.771	0.681	0	40	DCAB	
CN(Cc1nnnn1C1CC1)[C@H]1CCCN(c2cccnn2)C1	70040892	XLFHYRNVGWOFLG-ZDUSSCGKSA-N	314.397	0.899	0	40	DCAB	
C[C@@H](C(=O)N[C@H]1CCN(c2ccccc2)C1=O)S(C)(=O)=O	68201897	RHEYKRSLWXTSDY-JQWIXIFHSA-N	310.375	0.341	0	40	DCAB	
Cc1nc(Cl)cc(N(C)C[C@@H](O)CN2CCN(C)CC2)n1	71893785	KUAUYMDXXOCPTJ-GFCCVEGCSA-N	313.833	0.483	0	40	DCAB	
O=C(N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O)c1c[nH]nn1	76018833	ZMRUMMHYLHCHRG-SNVBAGLBSA-N	305.725	0.993	0	40	DCAB	
O=C1NC(=O)[C@]2(CCN(C(=O)[C@H]3C[C@@H]3c3cccc(F)c3)C2)N1	72290680	UVEFQZMCBGUGAU-BFQNTYOBSA-N	317.320	0.740	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1nn(-c2ccccc2)cc1O	72857105	UCNKNPJUARPDLC-SNVBAGLBSA-N	321.358	0.495	0	40	DCAB	
CN1CCCN(C(=O)[C@@H](Cc2ccccc2)S(C)(=O)=O)CC1	95442123	DHSRKRDKCJZWPA-OAHLLOKOSA-N	324.446	0.806	0	40	DCAB	
Cc1ccc([C@H](C)NCCNC(=O)[C@H](C)S(C)(=O)=O)o1	79112765	RMINARGDGYSBSC-QWRGUYRKSA-N	302.396	0.788	0	40	DCAB	
Cc1cc(=O)c(O)c(CN2CCN(C3CCOCC3)CC2)o1	79490357	KYUYMFFLALMHMO-UHFFFAOYSA-N	308.378	0.950	0	40	DCAB	
COC(=O)c1cc(-c2cn(C)nc2C)nc2cc(C(=O)O)nn12	20605747	HWTFUZOKCFENAI-UHFFFAOYSA-N	315.289	0.923	0	40	DCAB	
Cc1cc(=O)c(OCC(=O)Nc2n[nH]c(C(C)C)n2)cn1C	524735048	QODDOWIUAWZDSV-UHFFFAOYSA-N	305.338	0.953	0	40	DCAB	
COCCNC(=O)[C@H]1OCC(=O)N(C)[C@H]1c1cccc(F)c1	72241735	BCEFHZGDFRJOIQ-KBPBESRZSA-N	310.325	0.487	0	40	DCAB	
O=C(NC[C@H](c1ccco1)N1CCOCC1)c1cnccn1	38630205	NMNWBHWFHNGSNE-CYBMUJFWSA-N	302.334	0.873	0	40	DCAB	
CS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(CO)C(=O)O	218384411	SCFNXIJUTVXRIW-JFGNBEQYSA-N	304.751	0.914	0	40	DCAB	
Cn1cc(-c2nnn3c2CO[C@H](CNCc2ccco2)C3)cn1	96061005	VGXCPMCCOGLPOX-CYBMUJFWSA-N	314.349	0.960	0	40	DCAB	
Cc1cccc(CN2CCOC[C@]3(C2)CN(C)C(=O)CO3)n1	96241190	CCXMSIGHLOQZMZ-MRXNPFEDSA-N	305.378	0.450	0	40	DCAB	
COCCn1c2c(ccc1=O)C[C@@H](NCc1cnn(C)c1)CC2	96189663	RAPAFUUKNOWDCG-HNNXBMFYSA-N	316.405	0.875	0	40	DCAB	
CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cnoc1C)CCO2	96229545	CKOLWJNDHQFZCJ-HNNXBMFYSA-N	323.349	0.073	0	40	DCAB	
Cc1cccc(CNC(=O)Cn2ccnc2S(C)(=O)=O)c1	96447824	NXLWLGJUAAGRDW-UHFFFAOYSA-N	307.375	0.911	0	40	DCAB	
CC(C)C[C@@H](NC(=O)c1cnn(C)c1)C(=O)Nc1cc[nH]n1	96446437	OJAAYIUTOKOWMB-LLVKDONJSA-N	304.354	0.926	0	40	DCAB	
COCCN1CCOC[C@]2(CC[C@H](Cn3ncccc3=O)O2)C1	96160725	AWOHEDNDROKMMM-ZBFHGGJFSA-N	323.393	0.140	0	40	DCAB	
COCCNC(=O)[C@@H]1CCO[C@@H]2CCN(c3ncccn3)C[C@@H]21	96066360	YSOGBQHZUUYHQE-MGPQQGTHSA-N	320.393	0.471	0	40	DCAB	
CN1CCN([C@H]2CCN(C(=O)c3ccccc3)CC[C@@H]2O)CC1	257304944	SNVFNPWKUYKCJO-IRXDYDNUSA-N	317.433	0.900	0	40	DCAB	
CN1C[C@H](C(=O)N2CCC(Oc3cccnc3)CC2)CC1=O	85557977	AIQUVXJLCRZKQD-GFCCVEGCSA-N	303.362	0.930	0	40	DCAB	
Cc1nc(O)c2nnn(C[C@@H]3CCCN(C(=O)C4CC4)C3)c2n1	12337295	DVJOCNMIIHKXPU-SNVBAGLBSA-N	316.365	0.884	0	40	DCAB	
O=C([C@@H]1CCOC1)N1CCc2ncnc(-c3cncnc3)c2C1	1614940683	JABBUMRMIFYAEZ-LLVKDONJSA-N	311.345	0.855	0	40	DCAB	
CO[C@@H]1CCN(C(=O)Cc2nc(C)no2)[C@H]1Cc1cnn(C)c1	1614929635	PTCKZMBFGNDRIB-QWHCGFSZSA-N	319.365	0.513	0	40	DCAB	
CC1CC(C(=O)N2CCC3(CC(NS(C)(=O)=O)C3)C2)C1	1565550640	GEERQUXTKLCVMH-UHFFFAOYSA-N	300.424	0.963	0	40	DCAB	
CC(=O)NCCNC(=O)N[C@@H]1CC(=O)N(c2cccc(F)c2)C1	5194119	IGCADMXHKXVRAD-GFCCVEGCSA-N	322.340	0.366	0	40	DCAB	
C[C@H](Oc1ccccc1)C(=O)NCCOCCn1cncn1	585150371	CIWJUNPSPJEWHA-ZDUSSCGKSA-N	304.350	0.878	0	40	DCAB	
C[C@H]1C[C@]2(C[C@H](COc3ccccc3C(N)=O)OC2=O)C(=O)O1	1581621	XOODZJGWWGFKIA-IEVXNVSRSA-N	319.313	0.802	0	40	DCAB	
O=C1NC2=C(C(=O)N(CCO)C2)[C@H](c2ccc(Cl)cc2)N1	4854649	GVKHMGUBSQBHKD-LBPRGKRZSA-N	307.737	0.783	0	40	DCAB	
CCCCC1(CN2CCCCCC2=O)C(=O)NC(=O)NC1=O	6264605	LGYVGPUUARBBEQ-UHFFFAOYSA-N	309.366	0.932	0	40	DCAB	biogenic
CC(C)N1C(=O)C(=O)N(CC(=O)N[C@@H]2CCCC[C@@H]2C)C1=O	6435898	XYVWXIVTLJBTEE-WDEREUQCSA-N	309.366	0.881	0	40	DCAB	
CC(C)Nc1nnc(SCC(=O)NCC(=O)N(C)C)s1	9256988	YGLPUVCFRRJLII-UHFFFAOYSA-N	317.440	0.655	0	40	DCAB	
Cc1ccnc2nc(C(=O)O[C@H](C)C(=O)N3CCCC3)nn12	12857584	GENHTSIIPPOOFF-SNVBAGLBSA-N	303.322	0.600	0	40	DCAB	
CCOC(=O)[C@H]1CCCCN1C(=O)CSc1nnnn1C	12983030	YRJNJHOKIUBJSR-SECBINFHSA-N	313.383	0.246	0	40	DCAB	
CCn1c(CCC(N)=O)nn(CN2CCO[C@@H](C)C2)c1=S	14138138	YZXSWLULLKJXQF-JTQLQIEISA-N	313.427	0.530	0	40	DCAB	
COC[C@H](C)NC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	16309307	KNGSXWOSORUSLZ-LBPRGKRZSA-N	314.407	0.767	0	40	DCAB	
CCOC(=O)N1CCN(C(=O)Cc2c(C)nc(C)[nH]c2=O)CC1	19937487	PLBFJWVEDXAGBT-UHFFFAOYSA-N	322.365	0.230	0	40	DCAB	
C[C@H](Cn1cccn1)NC(=O)CN1C(=O)COc2ccccc21	31390546	IFIMRXGLHRZRIY-GFCCVEGCSA-N	314.345	0.813	0	40	DCAB	
C[C@@H](CN1CCOCC1)NS(=O)(=O)c1cc(F)cc(F)c1	40528157	VGRLCBFNZGPVSF-JTQLQIEISA-N	320.361	0.964	0	40	DCAB	
CC(C)Oc1ccc(CNC(=O)[C@H]2CCS(=O)(=O)C2)cn1	40541300	BDWAIVCMXBWQGA-LBPRGKRZSA-N	312.391	0.920	0	40	DCAB	
CC(C)CO[C@@H](C)C(=O)N1CCC[C@H](NS(C)(=O)=O)C1	42773240	VOZDGTQKKMHCGZ-RYUDHWBXSA-N	306.428	0.588	0	40	DCAB	
CCCCNC(=O)[C@@H](C)S(=O)(=O)c1nnc2ccccn12	47656684	KOVNEIBJXWCIBO-SNVBAGLBSA-N	310.379	0.808	0	40	DCAB	
CCNC(=O)N1CCN(C(=O)[C@@H](C(C)C)N2CCCC2)CC1	68238592	VGRYLEUHBGGRQG-CQSZACIVSA-N	310.442	0.981	0	40	DCAB	
C[C@@H]1CN(S(=O)(=O)N2CCN3CCC[C@@H]3C2)C[C@@H](C)O1	72277738	MEYHITQDBLVGPT-JHJVBQTASA-N	303.428	0.120	0	40	DCAB	
Cc1nc(CCC(N)=O)cc([C@@H]2CCCN2C(=O)CN(C)C)n1	72367052	CXXUXEAMMKFQGZ-AWEZNQCLSA-N	319.409	0.428	0	40	DCAB	
CCC(=O)N1CCC[C@@H]1[C@H]1CCCN1CCN1C(=O)CNC1=O	75606042	YZCPHROAXRJJSM-CHWSQXEVSA-N	322.409	0.404	0	40	DCAB	
Cc1nccn1CCCN1CCN([C@H](C)C(=O)NC2CC2)CC1	89735676	YXHXGDQVHWMZQO-CQSZACIVSA-N	319.453	0.866	0	40	DCAB	
C[C@@H](CNC(=O)NCc1nnc2ccccn12)N1CCOCC1	89901136	ZEEHOVCHSGMWTF-LBPRGKRZSA-N	318.381	0.249	0	40	DCAB	
CC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)N[C@H](C)CO)cc1	95349456	WPZVNAPXARJXAS-GHMZBOCLSA-N	314.407	0.874	0	40	DCAB	
C[C@@H]1CC(C)(C)C[C@](CO)(NC[C@H](O)CN2CCOCC2)C1	95432075	ZDQYAIQNQOZSQV-HLLBOEOZSA-N	314.470	0.846	0	40	DCAB	
COCC(=O)N1CC[C@H]2O[C@@H](C(=O)NCc3ccco3)CC[C@H]21	96057567	STNGIQJFHFORNF-MGPQQGTHSA-N	322.361	0.691	0	40	DCAB	
O=C(CN1C(=O)CCC1=O)Nc1cnn(C2CCOCC2)c1	96123339	JWPWZOYHBDTCSH-UHFFFAOYSA-N	306.322	0.322	0	40	DCAB	
Cc1nc(CN2CC3(CCN(C(N)=O)CC3)OCC2=O)cs1	96201431	OERFPAAXBQJZSM-UHFFFAOYSA-N	324.406	0.724	0	40	DCAB	
CS(=O)(=O)C[C@@]1(c2cccc(Cl)c2)OC[C@H](CO)O1	96531636	GFEUGMOEACHTNY-NWDGAFQWSA-N	306.767	0.945	0	40	DCAB	
CC1=NN(c2ccc3nncn3n2)C(=N)[C@@H]1[C@H](O)C(F)(F)F	101411438	SEJHFNLJHCELOP-IUCAKERBSA-N	313.243	0.837	0	40	DCAB	
C[C@@H]1CN(C[C@@H](O)Cn2nnnc2-c2ccccn2)C[C@@H](C)O1	106794102	TUPMEEGWQYWOAO-JHJVBQTASA-N	318.381	0.205	0	40	DCAB	
CC(C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NCCCO	217460307	XUPXZXSIKLKDPE-UHFFFAOYSA-N	316.379	0.866	0	40	DCAB	
CNC(=O)C(C)(C)N1CCC[C@H]1C(=O)N1CCC[C@@H]1COC	225402785	MGRRBGJESUYXDM-OLZOCXBDSA-N	311.426	0.613	0	40	DCAB	biogenic,in-vitro
CCOC[C@@H]1CCS(=O)(=O)C12CN(C(=O)CC1CC1)C2	306140736	VCNHXWUXORLGOH-LBPRGKRZSA-N	301.408	0.839	0	40	DCAB	
CS(=O)(=O)NCC[C@H]1CN(CC2CCC2)Cc2ccnn21	585112568	TUOCQSMKDHXRHD-AWEZNQCLSA-N	312.439	0.979	0	40	DCAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)CC2(O)CCCCC2)[C@@H]1O	585287024	RAOPXWMFJVENRY-BZPMIXESSA-N	301.383	0.305	0	40	DCAB	
Cn1ccnc1N1CCC(NC(=O)c2ccc(C(N)=O)[nH]2)CC1	621970621	KPACPVXBSIKTRB-UHFFFAOYSA-N	316.365	0.246	0	40	DCAB	
Cc1ocnc1C(=O)N1CCO[C@]2(CCCCN(C)C2=O)C1	2037984963	TVOXLWKXUDNKLE-OAHLLOKOSA-N	307.350	0.837	0	40	DCAB	
COCCNC(=O)c1ncn2c1CC[C@H](C(=O)NC(C)C)C2	2055715996	PZROHBGDRKKZLH-NSHDSACASA-N	308.382	0.346	0	40	DCAB	
NC(=O)C1(CNC(=O)NCc2ccc(F)cc2)CCOCC1	43026033	VMDISUKAJAWHTK-UHFFFAOYSA-N	309.341	0.907	0	40	DCAB	
Cc1cccc(-c2noc(CN3C[C@@H](O)C[C@H]3C(N)=O)n2)c1	106585387	HFLORROLUAKDEX-RYUDHWBXSA-N	302.334	0.466	0	40	DCAB	
CCCc1n[nH]c([C@@H]2CN(Cc3nnnn3CCC)CCO2)n1	78893290	YYEZLTJIKXOQQY-NSHDSACASA-N	320.401	0.727	0	40	DCAB	
COc1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)c1	2120628	YOOUOWNQQMTESH-NFFDBFGFSA-N	301.298	0.501	0	40	DCAB	
O=C(O)c1ccccc1NC(=O)[C@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)O	3851299	NXGUEDMIZJVNAG-RHYQMDGZSA-N	303.270	0.978	0	40	DCAB	
CCCCn1nnnc1CN1C(=O)N[C@@]2(CCSC2)C1=O	26492994	OZBLSHRFRGYYMS-GFCCVEGCSA-N	310.383	0.401	0	40	DCAB	
CNc1nc2cc(C)c(C)cc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4830591	KAMXNGWDXQIHBT-REWJHTLYSA-N	307.350	0.306	0	40	DCAB	
COc1ccccc1C(=O)NCCNC(=O)c1cnccn1	4985291	HGPHGQUWDNXATO-UHFFFAOYSA-N	300.318	0.645	0	40	DCAB	
CN(CC(=O)N[C@@H](Cc1ccccc1)C(N)=O)c1cnccn1	58193486	BIMMVWSQXYZPNA-ZDUSSCGKSA-N	313.361	0.126	0	40	DCAB	
C[C@@H](C(=O)NCc1cccnc1-n1cccn1)S(C)(=O)=O	48115156	KVSKKINFBCJZIJ-JTQLQIEISA-N	308.363	0.317	0	40	DCAB	
Cc1cc(N2CCC[C@H](C(=O)N3CCOCC3)C2)nc(N)n1	45725681	CJKXHAFFBWBXBI-LBPRGKRZSA-N	305.382	0.442	0	40	DCAB	
C[C@@H](c1nc(N)nc(Nc2ccccc2)n1)N1CCNC(=O)C1	12517540	MJDKXOXXUQYZFB-JTQLQIEISA-N	313.365	0.690	0	40	DCAB	
C[C@@H]1C[C@H](NS(=O)(=O)c2ccc3c(c2)C(=O)NCC3)CCO1	95455541	YDNPKUFRUJJJMY-ZYHUDNBSSA-N	324.402	0.818	0	40	DCAB	
C[C@H](OC(=O)c1cn2ccccc2n1)C(=O)NC(=O)NC1CC1	95469748	MXNUPLNSIJUXPD-VIFPVBQESA-N	316.317	0.868	0	40	DCAB	
C[C@]12C(=O)N(CCO)CC(=O)N1CCc1c2[nH]c2ccccc12	4073655	FNBPBWFYVIBNDV-KRWDZBQOSA-N	313.357	0.602	0	40	DCAB	biogenic
CC(=O)N1CCOC[C@H]1C(=O)NC[C@H]1Cc2ccccc2O1	95440939	WWHAOSXDHQJDHS-KGLIPLIRSA-N	304.346	0.354	0	40	DCAB	
O=c1c2ccccc2cnn1CN1CCN(c2ncccn2)CC1	14250356	NGVOSDJFZSWAKK-UHFFFAOYSA-N	322.372	0.966	0	40	DCAB	
CN1N=C(C(=O)N2CCc3nnc(N(C)C)cc3C2)CCC1=O	71860197	RIPVRXCZQWCERB-UHFFFAOYSA-N	316.365	0.036	0	40	DCAB	
Cc1nccc(C(=O)N2CCC[C@H](C(=O)N3CCOCC3)C2)n1	71816959	NVAKYWDNWGEGGO-ZDUSSCGKSA-N	318.377	0.496	0	40	DCAB	
C[C@H](O)CN1CCN(Cc2cn(-c3ccccc3)nn2)CC1	71877383	MVAPTCNHKDOYNJ-AWEZNQCLSA-N	301.394	0.766	0	40	DCAB	
CNC(=O)NC(=O)CN(C)[C@H](C)c1ccc(-n2cncn2)cc1	17306055	NHGHYWIQDBBMTI-LLVKDONJSA-N	316.365	0.716	0	40	DCAB	
O=C(NCc1n[nH]c(=O)[nH]1)c1ccc(Br)c(F)c1	75093064	CIEBPJPKDKJUPX-UHFFFAOYSA-N	315.102	0.930	0	40	DCAB	
CCCS(=O)(=O)[C@@H](C)C(=O)N1CCC[C@H](n2cncn2)C1	75602588	RYYVRCPRLRHDOT-RYUDHWBXSA-N	314.411	0.655	0	40	DCAB	
Cc1n[nH]c([C@H]2CN(CC(=O)NCc3cccs3)CCO2)n1	76049008	NOSQMUMAKXNJIE-GFCCVEGCSA-N	321.406	0.864	0	40	DCAB	
Cn1cc(C(=O)NC[C@H]2CC(=O)N(Cc3ccccc3)C2)nn1	342142462	QEKYZVOZDPSQOQ-CYBMUJFWSA-N	313.361	0.594	0	40	DCAB	
O=C(NC1CC1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1	38757193	XUEWVYIMFFAUPC-UHFFFAOYSA-N	324.402	0.741	0	40	DCAB	
O=C(O)CCC(=O)N1CC[C@@H]2[C@@H]1CC(=O)N2c1cccnc1	96246039	MHAFFNQFIYJXFG-NEPJUHHUSA-N	303.318	0.653	0	40	DCAB	
CNC(=O)N1CCN(Cc2cccnc2)C[C@@]2(CNC(=O)C2)C1	96238332	ZUQBXFUOQAGXQY-MRXNPFEDSA-N	317.393	0.045	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CC[C@@H]3[C@@H]2CC(=O)N3CC2CC2)c1	96183922	NXVCYYOZGXYESN-NEPJUHHUSA-N	324.406	0.194	0	40	DCAB	
CN(CC(=O)N1CCC[C@@H](n2cccn2)C1)c1cnccn1	69349691	MQSHXRMZKYPGHU-CYBMUJFWSA-N	300.366	0.973	0	40	DCAB	
O=C(c1cncs1)N1CCO[C@@H](c2cc(CCO)[nH]n2)C1	257301121	RXCHDHHYRHZEHD-LLVKDONJSA-N	308.363	0.615	0	40	DCAB	
Cc1cnc(C(=O)N2CCO[C@@H](c3nccnc3N)C2)cn1	257294120	QSPIKDOWXYVNJR-LLVKDONJSA-N	300.322	0.371	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CCO[C@@H](c2cnccn2)C1	257237657	HHMXORZIJPTFKF-GFCCVEGCSA-N	300.384	0.437	0	40	DCAB	
O=C(CN1CCC[C@H]1CO)N[C@H]1CCN(c2ccccn2)C1	252485998	CHBMRFXNZJXXBH-KBPBESRZSA-N	304.394	0.233	0	40	DCAB	
C[C@]1(NC(=O)OCCN2CCCCC2)CCS(=O)(=O)C1	575424619	UPJMGWVXMIRWNA-ZDUSSCGKSA-N	304.412	0.776	0	40	DCAB	
C[C@H](C(=O)N1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1)n1cccn1	1065960400	GEJAOCSFLMNLOF-MCIONIFRSA-N	312.377	0.829	0	40	DCAB	
C[C@@H](C[C@@H](C)C(=O)O)C(=O)N1CCOCCOCCOCC1	5004205	ROUJABBPLJRZBQ-QWHCGFSZSA-N	317.382	0.625	0	40	DCAB	
CC(=O)OC[C@@H]1OCO[C@H](C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5732483	SSVUWXQETHWLGB-SZOBPAOMSA-N	304.295	0.174	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCCn2ncccc2=O)c(C)c1	11856341	WZYIENXUHKHESJ-UHFFFAOYSA-N	307.375	0.839	0	40	DCAB	
Cc1ccccc1NC(=O)[C@H]1CC(=O)N=C(N2CCOCC2)N1	17053755	NILAUZASKXNHJY-CYBMUJFWSA-N	316.361	0.510	0	40	DCAB	
CC(C)c1ccc(S(=O)(=O)NCCN2CCNCC2)cc1	19680850	WFTIOADHTJHKQB-UHFFFAOYSA-N	311.451	0.994	0	40	DCAB	
O=C(CCN1C(=O)CCC1=O)Nc1cccnc1-n1cccn1	23170943	OUGPHOAGQLZJQN-UHFFFAOYSA-N	313.317	0.745	0	40	DCAB	
CCc1nnsc1C(=O)N1CCN(c2cnccn2)CC1	25343892	QUEPXWUMTUASLS-UHFFFAOYSA-N	304.379	0.853	0	40	DCAB	
CN1CCN(C(=O)CCn2cc(Br)cn2)CC1	27938967	MLJOFJLBTXZFOU-UHFFFAOYSA-N	301.188	0.810	0	40	DCAB	
CN(C)c1ccc(C(=O)NCc2nnc3c(O)nccn23)cc1	244947573	DMVPKFLCJXMVRI-UHFFFAOYSA-N	312.333	0.826	0	40	DCAB	
Cc1ocnc1C(=O)N1CCO[C@@]2(CCCCN(C)C2=O)C1	2037984962	TVOXLWKXUDNKLE-HNNXBMFYSA-N	307.350	0.837	0	40	DCAB	
CC(=O)N1CCC(N2CC[C@@H]3OCC(=O)N(C)C[C@H]3C2)CC1	2037985270	DJLAJRSWDCZYCL-ZFWWWQNUSA-N	309.410	0.176	0	40	DCAB	
Cc1ncc(C(=O)N2C[C@@H]3OCCN(CC4CC4)[C@H]3C2)cn1	2056224070	QHYRYVHNBHXISZ-GJZGRUSLSA-N	302.378	0.720	0	40	DCAB	
CN(C)[C@H]1CCOC2(CCN(C(=O)c3ncn(C)n3)CC2)C1	1565546584	HMTIXZJKVIFUDY-LBPRGKRZSA-N	307.398	0.531	0	40	DCAB	
CC(=O)N1CC[C@H]2O[C@H](COCCN3CCOCC3)CC[C@H]21	2055781500	LKUFMBZFXDDPNH-ARFHVFGLSA-N	312.410	0.504	0	40	DCAB	
CNC(=O)C[C@H]1C[C@H]2CN(C(=O)c3cc(C4CC4)on3)C[C@H]2O1	2055717980	QOXZZMVUFWOIRD-MISXGVKJSA-N	319.361	0.918	0	40	DCAB	
COC(=O)[C@H](NC=O)[C@@](O)(c1ccc(OC)cc1)C(F)(F)F	160725	YMSFIWDVMABWCQ-JQWIXIFHSA-N	321.251	0.733	0	40	DCAB	
C[C@H](CN1CCOCC1)NS(=O)(=O)N1CCCCCC1	40528174	DUYOXDSOVRCMMF-CYBMUJFWSA-N	305.444	0.418	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1ccn(-c2ccccc2)n1	32977424	XLZZMOXCIAUJCJ-NSHDSACASA-N	305.359	0.789	0	40	DCAB	
OCCN1CCN(Cc2nc(-c3ccc(F)cc3)no2)CC1	22943239	BATOJSKUBZTWDH-UHFFFAOYSA-N	306.341	0.986	0	40	DCAB	
CS(=O)(=O)NCCC(=O)NCc1cnn(-c2ccccc2)c1	40510416	PXDOLENHVCJVKX-UHFFFAOYSA-N	322.390	0.428	0	40	DCAB	
O=C1c2ccccc2S(=O)(=O)N1CCCS(=O)(=O)O	2569816	VSYKVVRKMZGRNX-UHFFFAOYSA-N	305.333	0.109	0	40	DCAB	
O=[N+]([O-])C(=C1NCCN1)C(SCCO)=C(Cl)Cl	4301275	ZYGPJTKBHYKSLZ-UHFFFAOYSA-N	300.167	0.997	0	40	DCAB	
Cc1cc(C)c(CNC(=O)NCCc2cnn(C)c2)c(=O)[nH]1	75117936	IZWCVVPYUIFHEU-UHFFFAOYSA-N	303.366	0.767	0	40	DCAB	
NC(=O)[C@H]1CCN(CC(=O)N[C@@H]2CCOc3ccccc32)C1	52942574	MIAJHDXMCCTJRD-WCQYABFASA-N	303.362	0.434	0	40	DCAB	
CS(=O)(=O)N1CCCN(C(=O)c2ccnc(Cl)c2)CC1	24781849	GCLWBNZUFNKWMI-UHFFFAOYSA-N	317.798	0.843	0	40	DCAB	
CC(C)CCn1c(SCCO)nc2c1c(=O)[nH]c(=O)n2C	2055524	IYPNNHDGNGTIJW-UHFFFAOYSA-N	312.395	0.554	0	40	DCAB	
COc1ccc(F)cc1C(=O)NC[C@H]1CCS(=O)(=O)C1	44908029	DTGCTBWEXAHEEN-SECBINFHSA-N	301.339	0.999	0	40	DCAB	
Cc1csc(N2CCN(c3cncc4nnnn34)CC2)n1	48235350	FMAVNLSELXJUCL-UHFFFAOYSA-N	302.367	0.611	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCCCNS(C)(=O)=O)c(F)c1	69705567	CMPZEFNRFAOZOM-UHFFFAOYSA-N	324.399	0.352	0	40	DCAB	
COc1ccc(N2C(=O)C[C@@H](SC[C@@H](N)C(=O)O)C2=O)cc1	19720204	PTIQUTKBLSYTIH-GHMZBOCLSA-N	324.358	0.472	0	40	DCAB	
C[C@@H](C(=O)Nc1nccs1)N1CCO[C@H](Cn2cncn2)C1	71876568	CSCATOOPYYNXFF-QWRGUYRKSA-N	322.394	0.463	0	40	DCAB	
O=C(Nc1cccc(F)c1)N(CCO)[C@H]1CCS(=O)(=O)C1	95443114	YHJGVHDKRKVGCL-LBPRGKRZSA-N	316.354	0.839	0	40	DCAB	
Nc1cc(S(=O)(=O)N2CCN(CCO)CC2)ccc1Cl	35609551	DQDUYZBMKBQOFB-UHFFFAOYSA-N	319.814	0.221	0	40	DCAB	
Cc1nn(C)c2ncc(C(=O)NCCN3CCOCC3)cc12	32656328	HVCXZRBSGQALGP-UHFFFAOYSA-N	303.366	0.339	0	40	DCAB	
Cc1noc(C2CN(C(=O)Cn3c(=O)oc4ccccc43)C2)n1	49482479	MJJPHBPUFKVNEB-UHFFFAOYSA-N	314.301	0.912	0	40	DCAB	
Cc1nnc2c(N3CCN(C(=O)c4ccccn4)CC3)nccn12	225799471	JGCOCECZGJHGEQ-UHFFFAOYSA-N	323.360	0.790	0	40	DCAB	
CCN1C[C@@]2(CC1=O)CN(C(=O)NC)CCN(C(=O)C(C)C)C2	96262142	MYLZUQAPPMPBQX-MRXNPFEDSA-N	324.425	0.365	0	40	DCAB	
CN1C(=O)CO[C@H]2CN(c3cc(C(F)(F)F)ncn3)C[C@@H]21	96081560	YMWREOSUHVMFGI-YUMQZZPRSA-N	302.256	0.541	0	40	DCAB	
O=C([C@H]1C[C@@H]2CN(Cc3cccnc3)C[C@H]1O2)N1CCOCC1	96253226	ZSJAGQWCKCMBGW-OWCLPIDISA-N	317.389	0.530	0	40	DCAB	
CNC(=O)[C@H]1CN(c2ncccn2)CCN(C2CCOCC2)C1	257271387	MYBLYBZDJNVION-CYBMUJFWSA-N	319.409	0.140	0	40	DCAB	
CNC(=O)[C@]1(C)CN(C(=O)c2n[nH]c3ccccc23)CCO1	257325628	WTTHEOXCDMGNKA-HNNXBMFYSA-N	302.334	0.540	0	40	DCAB	
CS(=O)(=O)c1cn[nH]c1[C@H]1COCCN1C1CCOCC1	257228184	FSRYFIOWQGBXQK-LLVKDONJSA-N	315.395	0.366	0	40	DCAB	
CC(=O)N1CCN(C(=O)Cc2cccs2)C[C@H](C(N)=O)C1	257240657	HUNSNPHKNGQQIN-LLVKDONJSA-N	309.391	0.083	0	40	DCAB	
NCCCCC(=O)NC[C@@H]1OCC(=O)N[C@@H]1c1ccccc1	585284959	KOLHCWRGCILHPR-XJKSGUPXSA-N	305.378	0.488	0	40	DCAB	
COCc1nnc2n1CCN(Cc1cncc(C)n1)[C@@H](C)C2	585098670	WNSFMMRAFDHCCE-LBPRGKRZSA-N	302.382	0.970	0	40	DCAB	
C[C@H]1CS(=O)(=O)CCN1CC(=O)N1[C@@H](C)CCC[C@H]1C	96417898	PYLNAPPSWBGXTA-XQQFMLRXSA-N	302.440	0.895	0	40	DCAB	
Cc1cc(-c2cc(=O)n(CC(N)=O)nc2-c2ccco2)on1	12251571	QNQQPCARPDXDCR-UHFFFAOYSA-N	300.274	0.952	0	40	DCAB	
COCC(=O)N1CCN(c2nc(O)c(F)c(C3CC3)n2)CC1	1888853918	WAEXTJAKVVZXDJ-UHFFFAOYSA-N	310.329	0.494	0	40	DCAB	
CS(=O)(=O)c1ccc(NC(=O)c2ccc3nncn3n2)cc1	1888897487	HLBDQPIKDYTMGV-UHFFFAOYSA-N	317.330	0.780	0	40	DCAB	
Cn1cnc(S(=O)(=O)NCCCN2CCOCC2)c1Cl	33891986	KVYXJODMARQBIL-UHFFFAOYSA-N	322.818	0.074	0	40	DCAB	
CN(C)C(=O)c1nn(C)c2c1CN(C(=O)CC1(O)CCC1)C2	1565551495	OLBGXFFGNHQIOM-UHFFFAOYSA-N	306.366	0.269	0	40	DCAB	
Cc1c(CNC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)cnn1C	2808071	QFPWGIJVEFXZEG-NSHDSACASA-N	314.411	0.016	0	40	DCAB	
CCn1c(=O)cc(N2CCN(c3ccccc3)CC2)[nH]c1=O	4033799	BKAGRYUEQFUZQE-UHFFFAOYSA-N	300.362	0.883	0	40	DCAB	
C[C@@H](C(=O)NCc1cccnc1N1CCOCC1)n1ccnc1	45883361	DXQDIDYFWGBWFN-ZDUSSCGKSA-N	315.377	0.992	0	40	DCAB	
CCNC(=O)c1cc(S(=O)(=O)NCCOC)ccc1C	8315569	HIBCEBWSCBTADI-UHFFFAOYSA-N	300.380	0.669	0	40	DCAB	
CC(=O)Cn1nc2n(c(=O)c1=O)CCN2c1ccc(C)cc1	8849817	AMFSRASPJMRQIY-UHFFFAOYSA-N	300.318	0.454	0	40	DCAB	
CCc1nnsc1C(=O)NC1CCN(S(C)(=O)=O)CC1	32771052	HOHZMMGFAYZPJI-UHFFFAOYSA-N	318.424	0.254	0	40	DCAB	
CCN(CC)S(=O)(=O)NC[C@@H]1CN(CC(C)C)CCO1	32825844	FKIRWSAFQQKQKX-CYBMUJFWSA-N	307.460	0.519	0	40	DCAB	
C[C@H](OC(=O)CCS(=O)(=O)c1ccccc1Cl)C(N)=O	2663306	WDMMUFKPINAGIC-QMMMGPOBSA-N	319.766	0.921	0	40	DCAB	
O=C1CC[C@H](C(=O)OCCN2C(=O)c3ccccc3C2=O)N1	21849116	MAOMZTRIYYXLTR-LLVKDONJSA-N	302.286	0.104	0	40	DCAB	
CN(Cc1cnn(C)c1)C(=O)CN(CC(N)=O)C1CCCC1	52843925	XUTPTISQUWHNRB-UHFFFAOYSA-N	307.398	0.108	0	40	DCAB	
CCOC(=O)[C@@]1(C)N[C@@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@@H]21	20150349	ULEMRGJHRPAYEQ-DDIVZENXSA-N	306.318	0.477	0	40	DCAB	
C[C@H]1CN(C[C@@H](O)Cn2c(CO)nc3ccccc32)C[C@@H](C)O1	106830502	CVRLBQKPQXKUMD-HZSPNIEDSA-N	319.405	0.999	0	40	DCAB	
CCOc1cc(/C=C2/NC(=S)NC2=O)ccc1OCC(=O)O	4691190	CQVNHYFBHRJLDD-WEVVVXLNSA-N	322.342	0.894	0	40	DCAB	
O=C(Cn1[nH]c(=O)ccc1=O)N1CCC[C@@H]1c1ccsc1	69393549	YDWGYIAEBRFOAK-LLVKDONJSA-N	305.359	0.962	0	40	DCAB	
CCCNC(=O)NC(=O)COC(=O)c1ccc2c(c1)OCCO2	5988969	JVQNSRMUFYRQFT-UHFFFAOYSA-N	322.317	0.850	0	40	DCAB	
Cc1nc(C)n(C[C@H]2CN(CCN3CCCC3=O)CCO2)n1	72253498	IHYMMKWPRDEIAY-CQSZACIVSA-N	307.398	0.218	0	40	DCAB	
CCN1C(=O)N[C@@](C)([C@@H]2CCCN(CCn3cncn3)C2)C1=O	95402603	HTRKHEFNVIMKFV-DOMZBBRYSA-N	320.397	0.321	0	40	DCAB	
O=C(NCc1ccco1)NC[C@H]1CCC[C@]12NC(=O)NC2=O	95405186	USZLQXWLHUZDKG-OTYXRUKQSA-N	306.322	0.457	0	40	DCAB	
CC[C@@H](COC)NC(=O)CN(C)S(=O)(=O)c1ccccc1	78842631	KDNAXSPVUDTUED-LBPRGKRZSA-N	314.407	0.848	0	40	DCAB	
CC(=O)c1ccccc1C(=O)NCCN1CCN(C(C)=O)CC1	78902937	MDYYDYUDRALUNZ-UHFFFAOYSA-N	317.389	0.783	0	40	DCAB	
Cc1nc(C(=O)N2CCN(C)CC2)cc(C2CCN(C)CC2)n1	72382859	XTZFHSIFHJVGGA-UHFFFAOYSA-N	317.437	0.982	0	40	DCAB	
CC(=O)OCCN1CCN(S(=O)(=O)c2ccccc2)CC1	36627581	QBXLOBASXFORAZ-UHFFFAOYSA-N	312.391	0.556	0	40	DCAB	
CCN1CCN(C(=O)[C@H](C)n2ncc3c2c(C)nn3C)CC1	40714972	KDXMNRAXFICWLJ-LBPRGKRZSA-N	304.398	0.803	0	40	DCAB	
C[C@@H](Oc1ccn(-c2ccccc2)n1)C(=O)NCC(=O)N(C)C	227158745	ANZWZAZWPMOVNO-GFCCVEGCSA-N	316.361	0.844	0	40	DCAB	
CN1CCN(CCNS(=O)(=O)CCc2cccs2)CC1	195411716	DULCVDVPUGQDAP-UHFFFAOYSA-N	317.480	0.457	0	40	DCAB	
CNC(=O)[C@@H]1CCN(S(=O)(=O)c2ccc3c(c2)CCCO3)C1	332051399	ZQNVAYTZDWFQDT-GFCCVEGCSA-N	324.402	0.768	0	40	DCAB	
CCS(=O)(=O)N1C[C@@H]2CN(C(=O)c3cscn3)C[C@@H]2C1	96080802	AYKPGXRJBCSLFL-AOOOYVTPSA-N	315.420	0.497	0	40	DCAB	
Cc1nnc(Cn2nnc3c(cnn3-c3ccccc3)c2=O)n1C	96466067	WEWREGYRCBGRQG-UHFFFAOYSA-N	322.332	0.462	0	40	DCAB	
O=C(NCc1ccco1)C1=NO[C@@]2(CCN([C@@H]3CCOC3)C2)C1	96225887	UILZKAKRYUMPQN-WBMJQRKESA-N	319.361	0.906	0	40	DCAB	
COCCN1CCOC[C@@]2(CC[C@H](Cn3ncccc3=O)O2)C1	96160727	AWOHEDNDROKMMM-GDBMZVCRSA-N	323.393	0.140	0	40	DCAB	
Cc1nnn2c1COC[C@@H](CNC(=O)Cc1ccccn1)C2	96199327	ZSXGPPITDFMSSK-LBPRGKRZSA-N	301.350	0.487	0	40	DCAB	
CCOC[C@]1(N)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(C)(=O)=O	242750333	ZLVDWJIAFJGQMO-MJBXVCDLSA-N	313.375	0.660	0	40	DCAB	
O=C(Cn1ccc2ccccc21)N1CC(N2C(=O)CNC2=O)C1	244909748	ATNVJZPFLJOYGT-UHFFFAOYSA-N	312.329	0.404	0	40	DCAB	
COC[C@@H]1CCS(=O)(=O)C12CN(C(=O)c1ccncc1)C2	247878686	PGQBUGKGWKAVGY-LBPRGKRZSA-N	310.375	0.357	0	40	DCAB	
CNc1cncc([C@H]2CCCN2C(=O)c2ccc(=O)[nH]n2)n1	257329499	XKFONYVJTGCMSK-LLVKDONJSA-N	300.322	0.579	0	40	DCAB	
O=C(c1ccc2c(c1)OCO2)N1C[C@@H](O)[C@H](N2CCCC2)C1	257230586	GCYPEBBAILJMMB-CHWSQXEVSA-N	304.346	0.696	0	40	DCAB	
O=C(NCCn1nnc2ccc(F)cc2c1=O)c1ccncc1	253403905	QQQKAROFDMGTQM-UHFFFAOYSA-N	313.292	0.756	0	40	DCAB	
CC(=O)NCC(=O)N1CC[C@](O)(COc2cccc(F)c2)C1	585269101	KCTQMDGNRLQELV-OAHLLOKOSA-N	310.325	0.304	0	40	DCAB	
NC(=O)CCN1C(=O)N[C@@](c2ccccc2)(C(F)(F)F)C1=O	65611888	ZZGJMPNZKISBPP-GFCCVEGCSA-N	315.251	0.871	0	40	DCAB	
CCOC(=O)[C@@]1(CC)N[C@@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@@H]21	19500814	FNQXFFKVMKUUJD-BUWBCJGYSA-N	320.345	0.867	0	40	DCAB	
CC(C)(O)CC(=O)N1C[C@@H]2OCCN(c3cnccn3)[C@H]2C1	2056224137	KJISFGCFRAMJEU-RYUDHWBXSA-N	306.366	0.054	0	40	DCAB	
CS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2C(=O)CCc1cncnc1	1565547015	IZWCATOMMVSVSQ-OLZOCXBDSA-N	324.406	0.044	0	40	DCAB	
O=C1NC(=O)[C@@H](CC(=O)N2CCN(c3ccccc3F)CC2)N1	11499549	MGQRNHAKTROPGM-LLVKDONJSA-N	320.324	0.072	0	40	DCAB	
C[C@H]1CN(C(=O)[C@H]2CC(=O)N(Cc3ccccn3)C2)CCO1	40512842	CFUBCUXJMPSMJJ-STQMWFEESA-N	303.362	0.677	0	40	DCAB	
O=C(CN1CCS(=O)(=O)CC1)Nc1ccc2c(c1)CCC2	32928377	XGHHOPHYTZVBGX-UHFFFAOYSA-N	308.403	0.844	0	40	DCAB	
Cn1nc(C(=O)N(CCC(N)=O)Cc2ccccc2)ccc1=O	53336596	SSCJNYUKXJXXLM-UHFFFAOYSA-N	314.345	0.298	0	40	DCAB	
COc1ccccc1NC(=O)C[C@H](C(=O)O)N1CCNCC1	22792392	ZENNTIMRVJGGRA-GFCCVEGCSA-N	307.350	0.382	0	40	DCAB	
CC[C@@H]1CN(C(=O)Cc2csc(N3CCNC3=O)n2)CCO1	46764569	FJCJGQRWMBSHPM-LLVKDONJSA-N	324.406	0.853	0	40	DCAB	
O=C([C@H]1COCC(=O)N1Cc1ccccc1)N1CCOCC1	89834785	VNKVSVISIMWIRI-CQSZACIVSA-N	304.346	0.273	0	40	DCAB	
CC(C)(C)OC(=O)N[C@H]1CCCN(c2cc(=O)[nH]c(N)n2)C1	59842312	ONTHTHYMQXMLHB-VIFPVBQESA-N	309.370	0.846	0	40	DCAB	
CC[C@H](C)[C@H](NC(=O)NCCN1CCOCC1)C(=O)OC	20440729	NHINASDRTMXAOA-RYUDHWBXSA-N	301.387	0.206	0	40	DCAB	
CN(C[C@H]1COc2ccccc2O1)C(=O)CCn1cncn1	48278115	HMFTXXAZDORZGK-LBPRGKRZSA-N	302.334	0.967	0	40	DCAB	
COC[C@H](C)NC(=O)CSc1nnnn1-c1ccc(O)cc1	3459001	JLTFGJGMMFAWNV-VIFPVBQESA-N	323.378	0.611	0	40	DCAB	
CCCNC(=O)NC(=O)CN1C(=O)NC2(CCCCC2)C1=O	5292075	VUURVYXYCDECJW-UHFFFAOYSA-N	310.354	0.477	0	40	DCAB	
CCCS(=O)(=O)N1CCC(C(=O)NCCN(C)CC)CC1	65405862	JBFMSKRGRFIYEG-UHFFFAOYSA-N	319.471	0.506	0	40	DCAB	
CCO[C@@H]1CCCN(C(=O)CN2C(=O)N[C@](C)(C3CC3)C2=O)C1	65459380	RDPUIYGLXSLXHD-MLGOLLRUSA-N	323.393	0.734	0	40	DCAB	
O=C(CCNC(=O)c1cn2cccnc2n1)Nc1ccncc1	69600731	JMWGYRZZGWDQPJ-UHFFFAOYSA-N	310.317	0.883	0	40	DCAB	
C[C@H](O)CN1CCN(CC(=O)NCCc2ccc(F)cc2)CC1	69652559	WCAYJIJTGDHAET-AWEZNQCLSA-N	323.412	0.483	0	40	DCAB	
Cc1nn(C)c(Cl)c1Cn1cnc2c1c(=O)n(C)c(=O)n2C	65548374	NUVWUYQCBFYWLV-UHFFFAOYSA-N	322.756	0.177	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1cncn1-c1ccccc1	17636847	CKDYIHSLCHKXFR-NSHDSACASA-N	305.359	0.789	0	40	DCAB	
CC[C@H](O)CN1CCN(C(=O)c2cnn3ccc(C)nc23)CC1	69976789	VGTMNMJEBKHDLS-ZDUSSCGKSA-N	317.393	0.566	0	40	DCAB	
COCCN(CC(=O)OC)Cc1cccc(OCC(N)=O)c1	69951835	OVQYVEZJVGQPQX-UHFFFAOYSA-N	310.350	0.172	0	40	DCAB	
CNC(=O)NCC(=O)NC[C@H]1CCCN1Cc1ccccc1	90050157	JQLOUBVKGJYUDS-CQSZACIVSA-N	304.394	0.696	0	40	DCAB	
COC(=O)CNC(=O)NCc1cc(OC)c(OC)c(OC)c1	8752436	DBEMNPUFGQFYLQ-UHFFFAOYSA-N	312.322	0.685	0	40	DCAB	
O=C(CN1C(=O)[C@H]2CCCN2C1=O)Nc1ccc2c(c1)OCO2	18408190	GSFOZAHVYVYEPN-SNVBAGLBSA-N	317.301	0.780	0	40	DCAB	
CNC(=O)COC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1	16329612	KOBDZJNHNZWJEN-SNVBAGLBSA-N	300.355	0.923	0	40	DCAB	
C[C@@H]1CN(C[C@H](O)Cn2c(CO)nc3ccccc32)C[C@@H](C)O1	71824984	CVRLBQKPQXKUMD-MCIONIFRSA-N	319.405	0.999	0	40	DCAB	
Cc1cc(=O)c(C(=O)NCCCO)nn1-c1ccccc1F	97176452	KNLQBKQIWLKWRB-UHFFFAOYSA-N	305.309	0.792	0	40	DCAB	
CCS(=O)(=O)NCCn1nnc(-c2ccc(F)c(C)c2)n1	78725216	KTNOVLDAOUNKKH-UHFFFAOYSA-N	313.358	0.727	0	40	DCAB	
Cc1nn(C)c(C)c1[C@@H](C)NC(=O)CC[C@@H]1NC(=O)NC1=O	97985454	VHUFPZXLYHSJNF-XCBNKYQSSA-N	307.354	0.202	0	40	DCAB	
O=C(CSCC(=O)N1C[C@H]2CCC[C@H]2C1)N1CCOCC1	79093756	RSBZWSIVZNBFMP-BETUJISGSA-N	312.435	0.837	0	40	DCAB	
COCCCNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Oc1ccccc1	409000778	FWKGFIRRSIZGRW-OCCSQVGLSA-N	322.361	0.773	0	40	DCAB	
CC(C)NC(=O)CNC(=O)C(=O)Nc1cccc2[nH]ccc12	32091288	RYJYZIXXQSBXDL-UHFFFAOYSA-N	302.334	0.747	0	40	DCAB	
O=C(NCCn1cccn1)c1cc(N2CCOCC2)ccn1	130084031	MGQKCNOKKOPFMH-UHFFFAOYSA-N	301.350	0.545	0	40	DCAB	
CCn1ncc(CNC(=O)NCc2ccc(C(=O)O)cc2)n1	529223249	QTILKVQTNXFSCU-UHFFFAOYSA-N	303.322	0.996	0	40	DCAB	
CC(C)Cn1cc(N2C[C@@H](C(=O)N3CCOCC3)CC2=O)cn1	96192215	FQVIKHGKYDPSNA-ZDUSSCGKSA-N	320.393	0.751	0	40	DCAB	
CCn1nc(C)cc1C(=O)NC[C@@H]1COCc2c1cnn2C	96197699	FFYRBNLHEQTNKG-LLVKDONJSA-N	303.366	0.989	0	40	DCAB	
CCS(=O)(=O)N1C[C@H]2[C@@H](C1)OCCN2Cc1ccccc1	96470431	WYXJSGJXAGVNOJ-LSDHHAIUSA-N	310.419	0.921	0	40	DCAB	
Cc1cccc2c1OCC[C@H]2NS(=O)(=O)c1cnnn1C	330114460	STUUMBUZWRGJGR-LLVKDONJSA-N	308.363	0.926	0	40	DCAB	
O=c1cc(Cn2cncn2)nc2n1CCCN(c1ccccn1)C2	96197591	HIFYQJKZKRWCIL-UHFFFAOYSA-N	323.360	0.688	0	40	DCAB	
COCCn1cc2c(n1)[C@H](CNC(=O)c1ccccn1)OCC2	96059712	RVLXRYUHDTZVIK-AWEZNQCLSA-N	316.361	0.968	0	40	DCAB	
COC(=O)c1ccccc1N/C=c1\sc2ncnn2c1=O	256028018	ODKYLQNMILLVKP-POHAHGRESA-N	302.315	0.507	0	40	DCAB	
O=C(NC[C@]1(O)CCCN(c2ccccn2)C1)C1CCOCC1	257245545	IQAOWHLQCOZAHM-QGZVFWFLSA-N	319.405	0.956	0	40	DCAB	
C[C@@]1(NC(=O)NCc2nc3ccccc3[nH]2)CCS(=O)(=O)C1	575424694	VPHSDMNYGJSXMU-CQSZACIVSA-N	322.390	0.939	0	40	DCAB	
C[C@H](NC(=O)CCN1CCSC1=O)c1nnc2n1CCC2	42536385	VGUNFSXIYKEZIJ-VIFPVBQESA-N	309.395	0.960	0	40	DCAB	
C1CCN(c2nc(N3CCCC3)nc(N3CCOCC3)n2)C1	5255874	YSKMUFGXKNCVBI-UHFFFAOYSA-N	304.398	0.909	0	40	DCAB	
NC(=O)CN1C(=O)N2CCN=C2c2cnn(-c3ccccc3)c21	19374484	SSKIJWRQVWMIQZ-UHFFFAOYSA-N	310.317	0.360	0	40	DCAB	
CC(C)(C)[C@H]1CNC(=O)[C@H]1C(=O)NCCCn1ncccc1=O	585149618	JWRJVLCNTRSVGW-WCQYABFASA-N	320.393	0.158	0	40	DCAB	
Cc1nccnc1C(=O)N1CCO[C@]2(CCCCN(C)C2=O)C1	2037984416	ADQLIROIYVWQJJ-MRXNPFEDSA-N	318.377	0.639	0	40	DCAB	
Cc1cc(N2CCN(Cc3ncnn3C)CC2)nc(N(C)C)n1	2086882974	ITIINQLWKXSQKP-UHFFFAOYSA-N	316.413	0.302	0	40	DCAB	
Cc1ccc(O[C@@H]2CCN(S(=O)(=O)c3cn(C)cn3)C2)nn1	225432241	BIAWRRCYBIPYQC-LLVKDONJSA-N	323.378	0.361	0	40	DCAB	
CC(=O)NCCNC(=O)c1ccc(N2C[C@H](C)O[C@@H](C)C2)nc1	30018377	YBNKUJMIZDCTQL-RYUDHWBXSA-N	320.393	0.561	0	40	DCAB	
COc1ccc([C@@H]2C(C(N)=O)=C(C)N=C3N=CNN32)cc1OC	71342	WPQJIIWUXNZJLN-CYBMUJFWSA-N	315.333	0.722	0	40	DCAB	
O=C(Cn1ccc(=O)[nH]c1=O)NCc1nc2ccccc2s1	30971529	BWUGLTDBGIAXIQ-UHFFFAOYSA-N	316.342	0.463	0	40	DCAB	
COC(=O)[C@H](CCSC)NC(=O)CNC(=O)OC(C)(C)C	1579350	ADNDMWJTOZXKCQ-VIFPVBQESA-N	320.411	0.922	0	40	DCAB	
CCCNC(=O)N[C@@H]1[C@@H](NC(=O)NCCC)N(C)C(=O)N1C	4186751	BJIJZMUZMSFHAB-UWVGGRQHSA-N	314.390	0.054	0	40	DCAB	
CC(C)N1C[C@H](C(=O)NCCNC(=O)c2ccccc2)CC1=O	46196116	UUFXRPAVFJVXOH-CQSZACIVSA-N	317.389	0.790	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)N2C[C@@H](C)O[C@H](C)C2)o1	32633730	AMPWKOXYPRUENI-RKDXNWHRSA-N	302.352	0.437	0	40	DCAB	
NC(=O)[C@@H]1CCN(C(=O)c2ccc(OCC(F)(F)F)nc2)C1	41132200	PTTPRFRXEBNUAY-SECBINFHSA-N	317.267	0.970	0	40	DCAB	
CCCn1c(=O)n(CC(=O)N2CCNC(=O)C2)c2ccccc21	23420860	FCWQFEIVXOHXEK-UHFFFAOYSA-N	316.361	0.171	0	40	DCAB	
O=C(C1CC1)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1	24002319	PLGPXUDQEYSGOJ-UHFFFAOYSA-N	312.373	0.977	0	40	DCAB	
COCCN1C[C@H](C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)CC1=O	24759469	BFLDGKNBXNHMKS-SECBINFHSA-N	318.333	0.290	0	40	DCAB	
COC(=O)[C@H](F)CN1CCN(CCN2[C@@H](C)CC[C@@H]2C)CC1	107051814	DHRKINHRJKVRHU-SOUVJXGZSA-N	315.433	0.988	0	40	DCAB	
O=C(NCCc1cccc(F)c1)N[C@H]1CCS(=O)(=O)C1	44893480	QSIHNSHFNFSTTH-LBPRGKRZSA-N	300.355	0.855	0	40	DCAB	
Cc1nn(C)c(N(C)C)c1CNCCN1C[C@@H](C)O[C@H](C)C1	58392158	XDKANALBYMWFRP-CHWSQXEVSA-N	309.458	0.993	0	40	DCAB	
O=C(CSc1nnnn1-c1cccc(Cl)c1)NCCO	28296023	YHVGRUUVQILUDN-UHFFFAOYSA-N	313.770	0.516	0	40	DCAB	
CC(C)[C@H](NC(=O)CNS(=O)(=O)c1ccccc1)C(=O)O	28395108	SZRNZIKZOBHNGS-LBPRGKRZSA-N	314.363	0.190	0	40	DCAB	
CC[C@@H](C)[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O	2324503	OUONDYVBQZANCF-RNCFNFMXSA-N	318.333	0.407	0	40	DCAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)Nn2cnnc2)cc1	3261846	IKYWUTJRKGRIRN-UHFFFAOYSA-N	323.378	0.693	0	40	DCAB	
CCOc1ccc(-c2nnc(SCC(=O)NC)n2N)cc1	3364531	IOAIOGFJPFNXAA-UHFFFAOYSA-N	307.379	0.896	0	40	DCAB	
C[C@H](Oc1ccc(F)cc1)C(=O)N[C@H]1CCS(=O)(=O)C1	3905853	ZITRQXTWNABIBL-ONGXEEELSA-N	301.339	0.896	0	40	DCAB	
COc1c(CNCC(=O)N2CCN(C)CC2)c(C(C)C)nn1C	69510878	BBGBQLWESJAOOO-UHFFFAOYSA-N	323.441	0.416	0	40	DCAB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc(O)c1)CC(O)=N2	8594207	YOUWOMCHLIDUAC-JTQLQIEISA-N	301.302	0.913	0	40	DCAB	
CCNC(=O)C(=O)Nc1ccc2c(c1)C(=O)N(CC1CC1)C2=O	69629576	UDMQTJDMRAWJMF-UHFFFAOYSA-N	315.329	0.767	0	40	DCAB	
c1cc2c(cc1-n1nnnc1SCc1nnn[nH]1)OCO2	19795262	RIPXRNUMACXNDH-UHFFFAOYSA-N	304.295	0.196	0	40	DCAB	
C[C@H]1CCCN(S(=O)(=O)CCN2C(=O)NC(C)(C)C2=O)C1	9532168	LRZABHYZQSRMDK-JTQLQIEISA-N	317.411	0.379	0	40	DCAB	
O=C1CN(CC(=O)N2CCC[C@H](c3nccs3)C2)C(=O)N1	72285103	VXVFWWFGQWUKQW-VIFPVBQESA-N	308.363	0.401	0	40	DCAB	
CCN1N=C(C(=O)N2C[C@@H](C)[C@@H](N3CCOCC3)C2)CCC1=O	76052003	DZOQGKGAKOPFEK-OCCSQVGLSA-N	322.409	0.164	0	40	DCAB	
CCN(C)C(=O)Cn1nc(C(=O)OC)c2ccccc2c1=O	95943795	XXFGZQTYWFFSIP-UHFFFAOYSA-N	303.318	0.661	0	40	DCAB	
CCOCCCNc1nnc(SCC(=O)NC(N)=O)s1	9952547	OABXQKIUDPYVIG-UHFFFAOYSA-N	319.412	0.664	0	40	DCAB	
CCC[C@@H]1[C@@H](C)CCCN1C(=O)Cn1ccc(=O)n(C)c1=O	78933824	DEJSUEMXYSTDSN-QWHCGFSZSA-N	307.394	0.974	0	40	DCAB	
CC(=O)N1CCCN(Cc2ccnc(N3CCOCC3)n2)CC1	72348184	NIBSHGQRPZNTTN-UHFFFAOYSA-N	319.409	0.367	0	40	DCAB	
CC(=O)N1CCN(c2ccc(C[C@@H]3CCCNC3)nn2)CC1	72386752	DSAQUJHUVNEQLC-AWEZNQCLSA-N	303.410	0.687	0	40	DCAB	
CCOC(=O)[C@]1(N)[C@@H](S(C)(=O)=O)[C@@H]1c1cccc(F)c1	218439836	BIINAQGFEZBBNM-GMXVVIOVSA-N	301.339	0.597	0	40	DCAB	
O=C(CCn1ccnn1)N1CCC(Oc2cnccn2)CC1	328740566	LXOXXBVBZQGLCW-UHFFFAOYSA-N	302.338	0.528	0	40	DCAB	
CN(C)C(=O)N1CCOC[C@@]2(C[C@H](CN3CCCC3)CO2)C1	96052046	XMZKDOBLTGFUOH-GDBMZVCRSA-N	311.426	0.871	0	40	DCAB	
Cc1n[nH]c(C)c1NC(=O)CN1CCS(=O)(=O)[C@@H](C)[C@H]1C	246576928	ARVMZPBBBBDZME-MNOVXSKESA-N	314.411	0.472	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@]1(CO)C(=O)O	242614830	PJBYOWFSPXVVHU-SCRDCRAPSA-N	314.359	0.659	0	40	DCAB	
CNC(=O)[C@H](Cc1ccccn1)n1cc(C(=O)O)ccc1=O	257305268	SPFAMOPSJAQNIF-LBPRGKRZSA-N	301.302	0.471	0	40	DCAB	
CS(=O)(=O)c1cn[nH]c1[C@@H]1CCCN(Cc2c[nH]cn2)C1	257306241	STKLSKIEBPTWCP-SNVBAGLBSA-N	309.395	0.916	0	40	DCAB	
Cn1nccc1C(=O)N1CC2(CO[C@H](Cc3cncnc3)C2)C1	257209219	BPMHINMBEXJPFZ-CYBMUJFWSA-N	313.361	0.684	0	40	DCAB	
O=C(CCc1cccnc1)N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O	257223515	DXRHCBOITRCDIB-BFYDXBDKSA-N	319.405	0.355	0	40	DCAB	
C[C@H](C(=O)O)C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1	263211152	ZBQWSLQIYDTQIW-JTQLQIEISA-N	305.334	0.155	0	40	DCAB	
O=C1CCCN1C[C@@H]1CO[C@@H]2CN(C(=O)c3cnccn3)C[C@@H]21	575405935	VFCKUNVCTNXAOE-YRGRVCCFSA-N	316.361	0.186	0	40	DCAB	
O=C(NCC1CC1)[C@H]1CO[C@@H]2CN(C(=O)C3(F)CCC3)C[C@@H]21	585108384	CUSDTZDHKYBOFZ-FRRDWIJNSA-N	310.369	0.878	0	40	DCAB	
CCCCNC(=O)[C@@H](C)N1CC[C@@H](c2cc(O)nc(O)n2)C1	585140771	JJPWTNSGDLSSHQ-GHMZBOCLSA-N	308.382	0.982	0	40	DCAB	
C[C@H]1c2nc(C(=O)N(C)C)cn2CCN1C(=O)c1cnccn1	585096660	YNLZGEKHOSJLBB-JTQLQIEISA-N	314.349	0.592	0	40	DCAB	
COC(=O)c1ccc(OCCN2CCN(CCO)CC2)cc1	51211065	YPVVAEATGLMQFN-UHFFFAOYSA-N	308.378	0.462	0	40	DCAB	
c1cc2nnnn2nc1N(C[C@@H]1CCCO1)C[C@H]1CCCO1	52314532	YSXFBORGAOYMEV-TXEJJXNPSA-N	304.354	0.684	0	40	DCAB	
CCS(=O)(=O)N1CCN(C[C@@H](O)c2cccs2)CC1	85467256	YWLVUXJRJDNNQU-LLVKDONJSA-N	304.437	0.749	0	40	DCAB	
CC(C)(C)c1cn(C[C@H]2OC[C@H](O)[C@H]2NC2CCNCC2)nn1	1549161912	QCXZSLQZYYDVRH-GZBFAFLISA-N	323.441	0.046	0	40	DCAB	
COc1cc(/C=C(/C#N)C(=O)NC(N)=O)cc(OC)c1OC	8110069	IHZSMHYQSRBWRQ-WTKPLQERSA-N	305.290	0.814	0	40	DCAB	
CC[C@H]1CN([C@H](C)C(=O)Nc2ncccn2)CCN1CCOC	106777152	HQAZVIGLUDLENK-KGLIPLIRSA-N	321.425	0.846	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=O)NCc2ccccc2F)CC1	31724028	LRKVNZIUHZUOEW-UHFFFAOYSA-N	315.370	0.613	0	40	DCAB	
CN(C)c1ncnc2c1CCN(C(=O)CC1(O)CCC1)CC2	1565550185	SXTCPFWYVNPCBU-UHFFFAOYSA-N	304.394	0.775	0	40	DCAB	
COCCN1CCO[C@H]2CN(C(=O)C3CC(F)(F)C3)C[C@H]21	1565547258	HNPDYRLYITURMV-NEPJUHHUSA-N	304.337	0.590	0	40	DCAB	
COc1nccnc1O[C@H]1CCN(C(=O)N2CCNC2=O)C1	225390095	GXXICUWVNUVUOF-VIFPVBQESA-N	307.310	0.084	0	40	DCAB	
NC(=O)[C@@H]1CN(C(=O)CCCc2nc3ccccc3[nH]2)CCO1	50854604	KBXTWUGFNDOYHU-ZDUSSCGKSA-N	316.361	0.598	0	40	DCAB	
Cc1ccc(-n2nnnc2S[C@@H](C)C(=O)NC(N)=O)c(C)c1	6281940	FUFDPSACGYRZKV-VIFPVBQESA-N	320.378	0.955	0	40	DCAB	
CCNC(=O)CN(CC)S(=O)(=O)c1ccc(OC)cc1	8510620	NZBAWVWLZVDXCP-UHFFFAOYSA-N	300.380	0.842	0	40	DCAB	
O=C(NCCN1CCOCC1)[C@H]1CC(=O)N(C2CCCC2)C1	21351255	MUSYIWXAQQIUCY-ZDUSSCGKSA-N	309.410	0.226	0	40	DCAB	
O[C@H]1C[C@](CNC2CCOCC2)(COc2cnccn2)C[C@H]1O	107430536	TXPYYAQVPQBTFO-MIFYACCESA-N	323.393	0.126	0	40	DCAB	biogenic,in-vitro
O=C(NC[C@@H]1CCCO1)N[C@H]1CCCN(c2ncccn2)C1	42867955	DWBSVUKFUDTVDV-STQMWFEESA-N	305.382	0.924	0	40	DCAB	
O=C1[C@@H]2CCCN2C(=O)N1C[C@H](O)COc1ccc(F)cc1	24719707	JHQVMKVLWMOOQV-AAEUAGOBSA-N	308.309	0.992	0	40	DCAB	
COc1cc(OC)c([C@@H]2CC3(C)NC(=O)C2C(=O)N3)cc1OC	62001837	VOFIFANKLPJDHG-MECOZAJYSA-N	320.345	0.778	0	40	DCAB	biogenic
C[C@@H](Cn1cccn1)NC(=O)NC[C@@H](O)CN1CCCCC1	44954801	QNBJXQBGXSFXFL-UONOGXRCSA-N	309.414	0.418	0	40	DCAB	
COc1cccc(CC(=O)N2CCN(CCC(N)=O)CC2)c1	58332464	DDRQZHOIJSKZNE-UHFFFAOYSA-N	305.378	0.257	0	40	DCAB	
O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(Cl)nn1	65493192	BSXOEPYDLXYEQL-UHFFFAOYSA-N	323.740	0.933	0	40	DCAB	
CN1CCC[C@H]1CNC(=O)Nc1ccc(S(N)(=O)=O)cc1	65491385	PHPDYGXDMHPBBA-NSHDSACASA-N	312.395	0.550	0	40	DCAB	
O=S1(=O)CC[C@@H](Nc2ccc3nnc(C(F)(F)F)n3n2)C1	14220326	YXRZMCGXQNANGM-ZCFIWIBFSA-N	321.284	0.742	0	40	DCAB	
CCCNC(=O)[C@H](C)NC(=O)c1nn(C)c(=O)c2ccccc12	6540727	BPFSURUAOACPNF-JTQLQIEISA-N	316.361	0.578	0	40	DCAB	
O=C(NCc1cccnc1)N1CCN(C[C@@H]2COCCO2)CC1	69971738	LRJMTKUKLAQXGQ-OAHLLOKOSA-N	320.393	0.324	0	40	DCAB	
Cc1ccc(N2CC(=O)N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	8974253	YDLVTWODJUFORV-NEPJUHHUSA-N	314.794	0.750	0	40	DCAB	
[O-][N+]1=C2CCc3nonc3[C@@H]2[C@H]2CCC[C@@]21N1CCOCC1	19328193	VUVWTFLFMZIMLX-YVLXSGLVSA-N	304.350	0.893	0	40	DCAB	
COc1c([C@H]2CCCN2CCS(C)(=O)=O)c(C)nn1C	72253989	QEEQXYMKBLQNIY-LLVKDONJSA-N	301.412	0.919	0	40	DCAB	
C[C@@H]1CN2CCC[C@@H]2CN1S(=O)(=O)N(C)C1CCOCC1	72292499	CQXNRFADMRRSJN-TZMCWYRMSA-N	317.455	0.511	0	40	DCAB	
O=C(c1ccn(-c2cccc(F)c2)n1)N1C[C@H](O)C[C@@H]1CO	95451179	YTMYLIMPJBIVMX-CHWSQXEVSA-N	305.309	0.579	0	40	DCAB	
CNC(=O)c1ccc([C@@H]2CCCN(CC(N)=O)C2)nc1N(C)C	72367792	JHUURDMFFODUQL-LLVKDONJSA-N	319.409	0.172	0	40	DCAB	
Cc1sc(-n2cnnn2)c(C(=O)NCCn2ccnc2)c1C	524733797	PWJOSMQAWBOLKB-UHFFFAOYSA-N	317.378	0.967	0	40	DCAB	
CCn1cc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)c(C(N)=O)n1	36610949	SLOXBVAAIYAGOB-MKHNBGRSSA-N	318.333	0.463	0	40	DCAB	
Cn1nnnc1N1CCC[C@@H](CNC(=O)CC(F)(F)F)C1	561360197	LXKNCKWJLVTIQY-QMMMGPOBSA-N	306.292	0.495	0	40	DCAB	
O=C1CN(c2ccccc2S(=O)(=O)C(F)(F)F)CCN1	48276653	PAJZRBKNVDMHGB-UHFFFAOYSA-N	308.281	0.916	0	40	DCAB	
CC(C)Cn1c(=O)[nH]c(C(=O)O)c(CN2CCCCC2)c1=O	222653252	DJSPZYFDPXLVJZ-UHFFFAOYSA-N	309.366	0.877	0	40	DCAB	
Cn1nc(C(=O)NCc2ccco2)c2c1CCS(=O)(=O)C2	41070308	WVKMAOINNHQSHU-UHFFFAOYSA-N	309.347	0.414	0	40	DCAB	
COCCNC(=O)C[C@@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@H]2O1	96208940	QEIJGPHUDZLXBQ-WCFLWFBJSA-N	324.356	0.362	0	40	DCAB	
CNC(=O)CO[C@H]1COC2(CCN(Cc3[nH]cnc3C)CC2)C1	96073121	QREXWGFQDQDOAE-CYBMUJFWSA-N	322.409	0.604	0	40	DCAB	
O=C(c1ccc2c(c1)CCC2)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257214974	CODGFOQCPBJKPC-IAGOWNOFSA-N	316.401	0.693	0	40	DCAB	
COc1cc(OC)cc(C(=O)N2CC[C@@](O)(CN(C)C)C2)c1	257203200	APAQSLUFUYCEID-MRXNPFEDSA-N	308.378	0.842	0	40	DCAB	
CCCc1cc(C(=O)N[C@@H]2CC[C@@H](N3CCOCC3)[C@@H]2O)no1	257204980	AXCHLWLIRAKOKV-BPLDGKMQSA-N	323.393	0.581	0	40	DCAB	
CN(C)c1cccc(C(=O)NS(=O)(=O)N2CCOCC2)c1	252498921	RQQAPUZQHYCDQL-UHFFFAOYSA-N	313.379	0.059	0	40	DCAB	
COC(=O)[C@@H]1C[C@@H]2[C@@H](CC[C@H](C)N2C(=O)c2ccnn2C)O1	252508615	XPWQFYDZPXZYHD-SQNXGDPESA-N	307.350	0.744	0	40	DCAB	
Cc1cc(C(=O)NCCN2C(=O)c3cccnc3C2=O)no1	390832009	WPBXWHGJEISBGB-UHFFFAOYSA-N	300.274	0.404	0	40	DCAB	
CN(C)C(=O)COC[C@@H]1Cc2c(ncn2C)CN1C1CCC1	585094710	IRYZIYMJWRRDGQ-ZDUSSCGKSA-N	306.410	0.804	0	40	DCAB	
CCc1nsc(Nc2cnn(CC(=O)N3CCOCC3)c2)n1	92656869	LFEOOCZCXJOQGV-UHFFFAOYSA-N	322.394	0.899	0	40	DCAB	
CCCn1cc(C(=O)NC[C@@H]2COC[C@@H](OC)[C@H]2OC)cn1	1615130524	QUXRNVGUJCBXIU-MCIONIFRSA-N	311.382	0.699	0	40	DCAB	
Cc1ncncc1C(=O)N1CCC[C@@]1(C)C(=O)N1CCOCC1	19746486	SZGCULOUVZVFPK-INIZCTEOSA-N	318.377	0.639	0	40	DCAB	
Cc1cnc2n(c1=O)[C@@H](CC(=O)NC[C@H]1CCCO1)CS2	14032020	UCIKSRQITKYECZ-WDEREUQCSA-N	309.391	0.884	0	40	DCAB	
CN([C@@H]1CCCN(c2ncnc3[nH]ccc23)C1)S(C)(=O)=O	1888853327	DLDDNKLHHGLJAN-SNVBAGLBSA-N	309.395	0.818	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CCO[C@H](C)C2)cc1C(N)=O	26766889	OPLATSUXDGCXCJ-SECBINFHSA-N	314.363	0.204	0	40	DCAB	
CS(=O)(=O)N1CC[C@H](Cc2nccnc2-c2ncc[nH]2)C1	2037666352	OZDARZFYWZOBDU-SNVBAGLBSA-N	307.379	0.691	0	40	DCAB	
O=S(=O)(C1CC1)N1C[C@H]2CCN(c3ncccn3)C[C@H]2C1	1259272720	KDGNUGNVVFIAMK-NEPJUHHUSA-N	308.407	0.727	0	40	DCAB	
COc1cc(C(=O)N2C[C@H]3[C@H](N4CCCC4)COC[C@H]3C2)on1	1565551584	PJBBAMRSKXJWKV-JHJVBQTASA-N	321.377	0.866	0	40	DCAB	
CCNC(=O)C(=O)NCC1(c2ccccc2OC)CCOCC1	16975769	FVLUQSMPZSSCDR-UHFFFAOYSA-N	320.389	0.996	0	40	DCAB	
C[C@@H](C1CC1)N(C)CC(=O)N1C[C@H](C(N)=O)Oc2ccccc21	40490106	NIUZIWCOHFOZQB-XHDPSFHLSA-N	317.389	0.996	0	40	DCAB	
CN(C(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C)C1CCCC1	40489776	ONKOKAWNVAXRLW-UHFFFAOYSA-N	316.361	0.647	0	40	DCAB	
O=C(CCNc1ncccn1)NCCNC(=O)c1ccccc1	45768475	ILBYEIVWOHMNQO-UHFFFAOYSA-N	313.361	0.825	0	40	DCAB	
Cc1ccn(CCNc2c(NCc3ccccn3)c(=O)c2=O)n1	101694142	SPOLSWNKSUXIBZ-UHFFFAOYSA-N	311.345	0.907	0	40	DCAB	
COC(=O)CN(C#N)c1nc(NC(C)C)nc(NC(C)C)n1	346078	QYAYANIDXCPTDU-UHFFFAOYSA-N	307.358	0.973	0	40	DCAB	
O=C(CNC(=O)c1ccco1)NCc1nnc2n1CCCCC2	32902608	IKDNPLCPHKUDFF-UHFFFAOYSA-N	317.349	0.644	0	40	DCAB	
COC[C@@H](C)NC(=O)[C@H](C)NS(=O)(=O)c1ccc(C)cc1	101687830	AONWOGKGYHMKBN-NEPJUHHUSA-N	314.407	0.813	0	40	DCAB	
Nc1nccnc1C(=O)NC1CCN(C(=O)c2ccoc2)CC1	22900785	NATFPLIMBCCIKC-UHFFFAOYSA-N	315.333	0.686	0	40	DCAB	
CNS(=O)(=O)c1ccc(C)c(C(=O)N2CCO[C@@H](C)C2)c1	54276929	YTHXPKDGYDDZKW-NSHDSACASA-N	312.391	0.764	0	40	DCAB	
C[C@H](NC(=O)c1nccnc1N)c1ccc2c(c1)NC(=O)CO2	47511995	XDGYDVDPEXOHRS-QMMMGPOBSA-N	313.317	0.881	0	40	DCAB	
Cn1cc(CN2C[C@@H]3OCCN(c4cnccn4)[C@@H]3C2)cn1	63527295	UXYTWEMDKVINRN-KGLIPLIRSA-N	300.366	0.300	0	40	DCAB	
C[C@H]1CN(C[C@@H](O)Cn2nnnc2-c2ccccn2)C[C@@H](C)O1	106794107	TUPMEEGWQYWOAO-FRRDWIJNSA-N	318.381	0.205	0	40	DCAB	
Cc1ccc(C(=O)N2CCC3(CC2)NC(=O)NC3=O)c(C)n1	56400478	OWAKHPNEROOKRD-UHFFFAOYSA-N	302.334	0.513	0	40	DCAB	
NC(=O)CSc1ccccc1NCC(=O)N1CCNC1=O	12634536	LXGKWBNRRICGDH-UHFFFAOYSA-N	308.363	0.228	0	40	DCAB	
C[C@@]1(C(=O)NC2CCN(CC(N)=O)CC2)CC1(Cl)Cl	48273488	FPRVGAWIUNRCAM-NSHDSACASA-N	308.209	0.636	0	40	DCAB	
CCOc1ccc(NS(=O)(=O)c2cnc(O)[nH]c2=O)cc1	4270285	ZKMCEJNDDPWLBY-UHFFFAOYSA-N	311.319	0.675	0	40	DCAB	
COc1cc(CNC(=O)c2cnsn2)ccc1OCC(N)=O	65473649	ITMBBMOPUGCTSQ-UHFFFAOYSA-N	322.346	0.341	0	40	DCAB	
Cc1cc(Br)ccc1NC(=O)C(=O)NCCO	170396035	XLBSSHAEYBQTSM-UHFFFAOYSA-N	301.140	0.805	0	40	DCAB	
CC(=O)N(Cc1noc(C)n1)[C@H]1CCN(Cc2nccn2C)C1	89718337	CWRVOGWFHPTDTL-ZDUSSCGKSA-N	318.381	0.735	0	40	DCAB	
CCn1c(NCCn2cccn2)nc2c(C)nn(C)c2c1=O	32651930	IKPTUNGAOYMLIN-UHFFFAOYSA-N	301.354	0.767	0	40	DCAB	
Cc1cc(C(=O)N2CC[C@H](CO)[C@@H](O)C2)c2c(C)nn(C)c2n1	72132087	CDRWGPCIFHNLDZ-YPMHNXCESA-N	318.377	0.400	0	40	DCAB	
CCNc1ncc(C2=NO[C@H](C(=O)N3CCOCC3)C2)cn1	226080525	JCQIJUBRFKYYFU-LBPRGKRZSA-N	305.338	0.260	0	40	DCAB	
CCOC(=O)[C@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)C1	45953632	MPQMLPHUIVFISF-VIFPVBQESA-N	312.347	0.250	0	40	DCAB	
Cc1ccc2c(n1)N(C)[C@H](CO)CCN(C(=O)CN(C)C)C2	225495359	PPFFMVZPNUJYDX-AWEZNQCLSA-N	306.410	0.481	0	40	DCAB	biogenic,in-vitro
CN(C)C(=O)CO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1ccncc1	96041566	OEHLODJPRQPCAU-ZMSDIMECSA-N	319.405	0.918	0	40	DCAB	
CC(C)N(CCS(C)(=O)=O)Cc1cc(=O)n2ccccc2n1	96485418	BSSMLYXLDRHDIW-UHFFFAOYSA-N	323.418	0.950	0	40	DCAB	
COCC(=O)NC[C@]12COC[C@H]1CN(c1nnc(C)s1)C2	96217492	BQKMUTJEVDVSPO-MFKMUULPSA-N	312.395	0.062	0	40	DCAB	
C[C@@H]1C[C@H]1C(=O)N1CC2(C[C@H](OCC(=O)N(C)C)CCO2)C1	575402920	DSGXBXCKORUEQH-JHJVBQTASA-N	310.394	0.507	0	40	DCAB	
Cn1nccc1C(=O)N1C[C@@H]2COC[C@]2(COCC2CC2)C1	585109063	RPYJOCLJDZEQDG-CZUORRHYSA-N	305.378	0.935	0	40	DCAB	
O=C(CN1CCN(C[C@H](O)C2CC2)CC1)N1CCCCCC1	85436823	XVXUQSMBAHYWDH-INIZCTEOSA-N	309.454	0.778	0	40	DCAB	
COC[C@H](C)NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C	19936632	KDQJRMYXVMRVRS-QMMMGPOBSA-N	300.336	0.445	0	40	DCAB	
COC[C@@H](C)NC(=O)c1cc2c(=O)n(C)c(=O)n(C)c2s1	12422781	BZTSWILIGATHHH-SSDOTTSWSA-N	311.363	0.063	0	40	DCAB	
CN([C@@H]1CCCN(c2ncnc3cnccc23)C1)S(C)(=O)=O	1888854158	BOKURCDADSENCE-LLVKDONJSA-N	321.406	0.885	0	40	DCAB	
CN(C)C(=O)CN1CCO[C@H]2CN(C(=O)c3ccsc3)C[C@H]21	1565540514	LMKZCUUILMSMPB-OLZOCXBDSA-N	323.418	0.362	0	40	DCAB	
CN1CCN([C@@H]2COC[C@@H]3CN(C(=O)C4(F)CC4)C[C@@H]32)CC1	1565551071	JEUZGGNTSSSBFK-MELADBBJSA-N	311.401	0.209	0	40	DCAB	
CCc1ccc(NC(=O)C[C@@H](NCCOCCO)C(=O)O)cc1	4939498	MWMOVNBVYIGETN-CQSZACIVSA-N	324.377	0.629	0	40	DCAB	
O=S(=O)(c1ccccc1)N1CCN(c2cnccn2)CC1	11963882	UTLLGYVEZKIQPT-UHFFFAOYSA-N	304.375	0.988	0	40	DCAB	
C[C@@H]1CN(CN2C(=O)N[C@H](Cc3ccccc3)C2=O)CCO1	36424893	MUVPEDJFAWOOPU-TZMCWYRMSA-N	303.362	0.828	0	40	DCAB	
CCN(CCC(=O)NC(N)=O)CC(=O)NCc1ccc(F)cc1	11184885	DOUNTFIEZMPCDP-UHFFFAOYSA-N	324.356	0.349	0	40	DCAB	
CCNC(=O)N1CCN(C(=O)c2cccc3c2OCCO3)CC1	68250279	KDROXFCKMQSQOH-UHFFFAOYSA-N	319.361	0.945	0	40	DCAB	
CC(C)c1cccc(O[C@H](C)C(=O)NC(C(N)=O)C(N)=O)c1	51348743	ZAIORBMKMPIPPF-SECBINFHSA-N	307.350	0.033	0	40	DCAB	
COC(=O)CNC(=O)CC[C@@H]1NC(=O)c2ccccc2N=C1O	32124202	JYVCLRKPMOCKPP-NSHDSACASA-N	319.317	0.456	0	40	DCAB	biogenic
Cc1sc(C(N)=O)cc1S(=O)(=O)N1C[C@@H](C)O[C@H](C)C1	6679967	YYMHQVDRESRSBX-HTQZYQBOSA-N	318.420	0.953	0	40	DCAB	
Cc1cc(C)c(CNC(=O)N[C@H](C)CN2CCOCC2)c(=O)[nH]1	75111144	KACUZFRWEIBZIT-CYBMUJFWSA-N	322.409	0.512	0	40	DCAB	
Cn1cc(N2C(=O)C[C@H]3[C@@H]2CCN3c2ncc(F)cn2)cn1	108536700	MGMLAGABUDJANX-RYUDHWBXSA-N	302.313	0.733	0	40	DCAB	
O=C(NCCN1CCOCC1)c1cc(=O)c2ccccc2o1	21540728	BPIVCQUBCFKKFK-UHFFFAOYSA-N	302.330	0.855	0	40	DCAB	
CCOC(=O)C1=NN[C@@]2(CC(=O)N(c3cccc(C)c3)C2=O)C1	547400	DVRNOHVFGDDCGH-MRXNPFEDSA-N	315.329	0.910	0	40	DCAB	
CCN1CCN(C[C@H](C)CNC(=O)N[C@@H](C)COC)CC1	71920301	NMGSLWHDVPUMCN-KGLIPLIRSA-N	300.447	0.594	0	40	DCAB	
COCCNC(=O)CN1CCN(Cc2ccc(C)cc2)CC1	23304078	WCSMGOLZGOXWID-UHFFFAOYSA-N	305.422	0.875	0	40	DCAB	
C[C@H]1CN(C(=O)c2cc(OCC(=O)N(C)C)n(C)n2)C[C@H](C)O1	57312690	XEYDDMDZDPLGSV-QWRGUYRKSA-N	324.381	0.137	0	40	DCAB	
O=C(COc1ccc(F)cc1F)N[C@H]1CCS(=O)(=O)C1	24801402	ZLPLNBWCVXOQPP-VIFPVBQESA-N	305.302	0.647	0	40	DCAB	
O=C(Cn1cccnc1=O)Nc1cc2c(cc1F)CCC(=O)N2	25302742	SFHDRPKYLKTYNT-UHFFFAOYSA-N	316.292	0.906	0	40	DCAB	
COC[C@H](C)NC(=O)CN(c1ccccc1)S(C)(=O)=O	408617060	FBCXYIOLUNBNNP-NSHDSACASA-N	300.380	0.604	0	40	DCAB	
O=S(=O)(N1CCCC1)N1CCN(C[C@H]2CCCO2)CC1	58392154	WIYLZRCFEQBGQR-CYBMUJFWSA-N	303.428	0.124	0	40	DCAB	
C[C@H](O)CN1CCN(CC(=O)N2CCc3sccc3C2)CC1	69698126	SKCZIFKODFLTMN-ZDUSSCGKSA-N	323.462	0.631	0	40	DCAB	
CCc1nnc2n1CCN([C@H](C)C(=O)Nc1cc(C)no1)C2	69849066	ITDUAYNODALISV-SNVBAGLBSA-N	304.354	0.980	0	40	DCAB	
Cc1ccc(CC(=O)N2CCN(Cc3n[nH]c(=O)[nH]3)CC2)cc1	92618420	PCKOAVGRSUSZDT-UHFFFAOYSA-N	315.377	0.293	0	40	DCAB	
Cn1cc(CN2CCCN(CC(=O)NCC3CC3)CC2)cn1	89755749	NGIYXOUQVFCYFH-UHFFFAOYSA-N	305.426	0.454	0	40	DCAB	
O=C(CN1CCCC[C@@H]1Cn1cncn1)NC1CCOCC1	71876461	IMAONNBBBOQCLK-CQSZACIVSA-N	307.398	0.428	0	40	DCAB	
COc1ccc(C(=O)N2CCC[C@H](N3CCNC3=O)C2)cn1	71830365	YTNYZJXCVZLBTH-LBPRGKRZSA-N	304.350	0.720	0	40	DCAB	
C[C@@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)N1Cc2ccccc2C1=O	85432554	ODOXBLGVCISOFR-CMPLNLGQSA-N	322.386	0.334	0	40	DCAB	
COc1ccccc1CCNC(=O)CN1C(=O)N[C@@H](C)C1=O	95947364	HQNWTOGFXCORFB-JTQLQIEISA-N	305.334	0.294	0	40	DCAB	
O=c1cc(CCc2ccccc2)oc2c1[C@H](O)[C@H](O)[C@@H](O)[C@H]2O	14724662	CWMIROLCTHMEEO-CAOSSQGBSA-N	318.325	0.227	0	40	DCAB	biogenic
Cc1ccccc1N1C(=O)C[C@H](N2CCN(CCO)CC2)C1=O	96308958	GLZJNEDKMSKHEP-HNNXBMFYSA-N	317.389	0.237	0	40	DCAB	
CCS(=O)(=O)N1CC[C@@]2(CC(=O)N(c3ccccn3)C2)C1	96239176	UKGXZBXRTIZGPN-CQSZACIVSA-N	309.391	0.860	0	40	DCAB	
C[C@]1(C(N)=O)CN(C(=O)C2(c3ccccc3F)CC2)CCO1	257275051	NNSNLMXCNGAEDU-OAHLLOKOSA-N	306.337	0.960	0	40	DCAB	
CCCn1c(N)c(C(=O)CN2C[C@H](C)OC[C@H]2C)c(O)nc1=O	253531063	HFPQRHRVRTWINY-ZJUUUORDSA-N	324.381	0.233	0	40	DCAB	
CC(=O)N1CCN(C(=O)c2sccc2C)C[C@@H](C(N)=O)C1	257339128	ZAHNEASWCXUKNI-NSHDSACASA-N	309.391	0.462	0	40	DCAB	
CN1CCN(C(=O)CN2CCOCC2)C[C@@H]1c1ccccc1	257307538	SZDDPPPWVDWTQC-MRXNPFEDSA-N	303.406	0.834	0	40	DCAB	
Cc1cc(N2CC[C@H](N[C@H]3CCCC[C@H]3C(N)=O)C2=O)n(C)n1	253370432	QVSQZTHOTZUHHM-AGIUHOORSA-N	319.409	0.468	0	40	DCAB	
CN1CCN(C(=O)c2cnc3ccccc3c2)C[C@H](C(N)=O)C1	257319915	VUOUVUDZZZUVIS-CQSZACIVSA-N	312.373	0.724	0	40	DCAB	
CNC(=O)C[C@@H]1CN(C(=O)c2nn(C)c3c2CCC3)C[C@@H]1OC	585277538	IHWGVEYBABLFNS-MFKMUULPSA-N	320.393	0.132	0	40	DCAB	
Cn1ccc(C(=O)N2CCC[C@H]2c2ncc(C(N)=O)s2)n1	585182368	UNCWEDJHHHSOIV-VIFPVBQESA-N	305.363	0.953	0	40	DCAB	
O=S(=O)(NCc1nnc2c(O)nccn12)c1ccccc1	238940794	VYQMVKLZCVUWAP-UHFFFAOYSA-N	305.319	0.308	0	40	DCAB	
Cn1cnc(C(=O)N2CC3(C[C@@H](N4CCOCC4)CS3)C2)c1	2056224771	VFDQQQDIOULMAX-GFCCVEGCSA-N	322.434	0.452	0	40	DCAB	
CNC(=O)CN(C)S(=O)(=O)c1ccc(F)c2ncccc12	30323092	ISLZPMJFEOGJCZ-UHFFFAOYSA-N	311.338	0.740	0	40	DCAB	
Nc1ccc(S(=O)(=O)O)c2ccc(S(=O)(=O)O)cc12	1683640	QUFFRITXLMVPMV-UHFFFAOYSA-N	303.317	0.915	0	40	DCAB	
O=C(N1CCOCC1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	2123321	FRVJBPSWJIDALR-OLZOCXBDSA-N	303.362	0.720	0	40	DCAB	biogenic
CCNC(=O)NC(=O)COC(=O)[C@@H]1COc2ccccc2O1	6055285	DBUHEEPJOIKSEP-NSHDSACASA-N	308.290	0.215	0	40	DCAB	
COc1ccc(S(=O)(=O)N[C@]2(C)CCS(=O)(=O)C2)cc1	7304225	DMOMOCROXQOSLE-GFCCVEGCSA-N	319.404	0.551	0	40	DCAB	
CCOc1ccc(N2C[C@H](CNS(C)(=O)=O)CC2=O)cc1	9035935	ISBJNJJQRZCTJN-NSHDSACASA-N	312.391	0.987	0	40	DCAB	
CCOC(=O)Cn1nnc2c(cnn2-c2ccc(F)cc2)c1=O	12113174	HYYFJOIGAGGHNW-UHFFFAOYSA-N	317.280	0.679	0	40	DCAB	
O=C(CNS(=O)(=O)c1ccc(F)c(F)c1)N1CCCC1	14161761	FEYFLNPZTQJNKV-UHFFFAOYSA-N	304.318	0.866	0	40	DCAB	
Cc1c(S(=O)(=O)N2CCC3(CC2)CNC(=O)C3)cnn1C	19553875	JEMUUXPPNULXPT-UHFFFAOYSA-N	312.395	0.019	0	40	DCAB	
COC(=O)[C@@H](NC(=O)c1ccc(F)cc1-n1cnnn1)C(C)C	20734907	PMBUIMNEEFGZKZ-LBPRGKRZSA-N	321.312	0.729	0	40	DCAB	
C[C@H](NC(=O)CN1CCOCC1)c1ccc2c(c1)OCCO2	20940005	ZYWHALVOOCKZKW-LBPRGKRZSA-N	306.362	0.967	0	40	DCAB	
COc1ccc(OC[C@H](O)CN2C(=O)[C@H]3CCCN3C2=O)cc1	24719727	MWDWDGIFPDJWSM-BXUZGUMPSA-N	320.345	0.862	0	40	DCAB	
COc1cc(C(=O)N[C@H](C)[C@H]2CCCO2)ccc1OCC(N)=O	27872990	ILYPSAZMLPLLKQ-ZYHUDNBSSA-N	322.361	0.857	0	40	DCAB	
CC(=O)c1cccc(NCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)c1	29980207	MGCVNCKDRHCHPT-AWEZNQCLSA-N	324.402	0.947	0	40	DCAB	
COC[C@H](C)NC(=O)CCn1[nH]c(=O)c2ccccc2c1=O	40462891	OEAZNIRSVJKQFT-JTQLQIEISA-N	305.334	0.231	0	40	DCAB	
CN(CC(=O)Nc1ccc(N2CCCC2)nc1)S(C)(=O)=O	40510419	WXUBXNWPEGVSDD-UHFFFAOYSA-N	312.395	0.512	0	40	DCAB	
COC(=O)N1CCC(CNC(=O)c2cccn(C)c2=O)CC1	43982130	YOUXIIZPNOUNKF-UHFFFAOYSA-N	307.350	0.594	0	40	DCAB	
C[C@@H](Cn1cccn1)NC(=O)N1CCN(c2cnccn2)CC1	44969565	VMULJRBBTLGCDL-ZDUSSCGKSA-N	315.381	0.593	0	40	DCAB	
Cc1cc(NC(=O)[C@@H](C)S(=O)(=O)C[C@@H]2CCCO2)no1	45359829	DHZKRHSKGCWLSA-ZJUUUORDSA-N	302.352	0.904	0	40	DCAB	
O=C(CCNc1ncccn1)NCc1ccc(-n2cncn2)nc1	48288630	UVFSDYRVPUWODM-UHFFFAOYSA-N	324.348	0.571	0	40	DCAB	
C[C@@H](NC(=O)COc1ccc(N2CCCC2=O)cc1)C(N)=O	53331328	SYIVLQINLWIDMV-SNVBAGLBSA-N	305.334	0.182	0	40	DCAB	
Cc1cc(CN2CCN(S(=O)(=O)N(C)C(C)C)CC2)no1	58560859	FWJFHGIQOINNRY-UHFFFAOYSA-N	316.427	0.686	0	40	DCAB	
NS(=O)(=O)c1ccc(C(=O)N[C@H]2COc3ccccc32)o1	58970817	LKSMWOYBFWEAHZ-VIFPVBQESA-N	308.315	0.791	0	40	DCAB	
Cc1ccn(CCNC(=O)C(=O)Nc2ccc(C(=O)O)cc2)n1	61720085	SZBFWSRSJQZJPG-UHFFFAOYSA-N	316.317	0.645	0	40	DCAB	
C[C@@]1(C(=O)O)CCN(C(=O)[C@@H]2CCCCN2S(C)(=O)=O)C1	62913612	ANCKDWVQDFBFKI-GXFFZTMASA-N	318.395	0.124	0	40	DCAB	
CN(C(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1)C1CCCC1	69420241	SGDOFIFHCLQBDA-UHFFFAOYSA-N	316.361	0.647	0	40	DCAB	
Cc1cc(C)n2nc(C)c(C(=O)N3CCNC(=O)CC3)c2n1	71839481	RCWSLBAUGADEMM-UHFFFAOYSA-N	301.350	0.617	0	40	DCAB	
CCCS(=O)(=O)[C@H](C)C(=O)N[C@H]1CCc2nc(C)cn2C1	72279110	IWGXCURBXBIFGP-NEPJUHHUSA-N	313.423	0.836	0	40	DCAB	
O=C(O)[C@@H]1COCCN1C(=O)COc1ccc(F)cc1F	88373968	UGRJRUUNYPFOPJ-JTQLQIEISA-N	301.245	0.656	0	40	DCAB	
CC(=O)N1CCCN([C@H]2CN(CCn3cccn3)C[C@@H]2C)CC1	89937263	LETWVOXKHYUYSR-RDJZCZTQSA-N	319.453	0.758	0	40	DCAB	
CC[C@@H]1CN(C(=O)CCn2ccnc2)C[C@H]1N1CCOCC1	89948587	AHXRKISDTYXSJJ-HUUCEWRRSA-N	306.410	0.842	0	40	DCAB	
Cc1noc([C@H]2CCCN(C(=O)c3ccc(C(N)=O)nc3)C2)n1	95956366	IQOZUTGGRXJHIY-NSHDSACASA-N	315.333	0.892	0	40	DCAB	
CN(Cc1cncnc1)Cc1cnc2n1CCN(C(N)=O)CC2	96197143	QACNNEQMDMJKFW-UHFFFAOYSA-N	315.381	0.242	0	40	DCAB	
Cc1cccc(CN2C(=O)CO[C@@H]3CN(CC(=O)O)C[C@H]32)c1	96246409	OUFQOFWDYXUESF-ZIAGYGMSSA-N	304.346	0.491	0	40	DCAB	
CC(=O)N1CCO[C@@H]2CCN(C(=O)Cc3cccnc3)CC[C@@H]21	96249516	QRUBYRTWKIGQNU-JKSUJKDBSA-N	317.389	0.862	0	40	DCAB	
COC(=O)[C@@H](C)N1CCN(C(=O)COc2ccc(F)cc2)CC1	97474193	QRTOCPMXRVJALH-GFCCVEGCSA-N	324.352	0.910	0	40	DCAB	
O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)N1CCOCC1	100568444	HZMIKCURQSACFK-AUZPSNTRSA-N	304.346	0.042	0	40	DCAB	
O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1nncs1	100906281	SVMRWIPMKGVEKH-ZRUAGYDASA-N	304.331	0.284	0	40	DCAB	
CC/C=C(\C)C(=O)NCCS(=O)(=O)N1C[C@H](C)O[C@@H](C)C1	102941888	LIOGAVCBSWZRKP-NHFJXKHHSA-N	318.439	0.898	0	40	DCAB	
CCN1CCN(C(=O)[C@H](C)N[C@H](C)[C@H](C)n2cccn2)CC1	106790463	FLKSVLMKQYOMQB-ILXRZTDVSA-N	307.442	0.975	0	40	DCAB	
COCCN1CCO[C@H]2CCN(C(=O)c3c[nH]cn3)CC[C@H]21	247817675	CBELJQWCCYIZMB-KGLIPLIRSA-N	308.382	0.362	0	40	DCAB	
CN(C[C@]1(O)CCN(c2cnccn2)C1)C(=O)c1cncs1	257220723	DLWQPSNGUMLPEZ-CQSZACIVSA-N	319.390	0.647	0	40	DCAB	
Cc1cc(-c2cncc(C[C@@H]3CCN(S(C)(=O)=O)C3)n2)[nH]n1	257224794	FDJNYAXBDJTRBJ-NSHDSACASA-N	321.406	0.999	0	40	DCAB	
Cn1ccc(C(=O)N[C@@H]2CCCC[C@@H](N3CCCC3)[C@@H]2O)n1	257334399	YFSPALDVRRVURM-BPLDGKMQSA-N	306.410	0.918	0	40	DCAB	
CC(=O)NCc1cnc([C@H]2CCN(C(=O)C3(N)CCCC3)C2)[nH]1	257338483	YXPNWQBLJOEHMK-LBPRGKRZSA-N	319.409	0.633	0	40	DCAB	
O=S(=O)(NCCN1CC=CCC1)c1cnn2c1OCCC2	519117001	AUPFGYRSWYXQQU-UHFFFAOYSA-N	312.395	0.206	0	40	DCAB	
CN(CCN1CCN(c2ccccc2)CC1)c1nnnn1C	524249456	IYGNXRSMWUOFAT-UHFFFAOYSA-N	301.398	0.469	0	40	DCAB	
CC(C)NC(=O)[C@@H]1COC2(CN(C(=O)[C@H]3C[C@H]3C)C2)CN1C	575403638	IFUSJILWWFKOOV-AGIUHOORSA-N	309.410	0.079	0	40	DCAB	
CNC(=O)C[C@@]1(COC)CCCN1C(=O)c1ncc(NC)cn1	585275883	AQTDNTGZTFFHAU-OAHLLOKOSA-N	321.381	0.276	0	40	DCAB	
CCc1nc(C)c(CN2CCO[C@](COC)(CC(N)=O)C2)[nH]1	585278389	SLAWEYCIIXFOEG-OAHLLOKOSA-N	310.398	0.373	0	40	DCAB	
Cn1cc(S(=O)(=O)NC[C@@](C)(O)Cc2ccsc2)cn1	618256430	IEQACPIHJJWGIQ-LBPRGKRZSA-N	315.420	0.754	0	40	DCAB	
COc1cc(N2CCN(c3cc(N(C)C)ncn3)CC2)ncn1	893192102	SMSGZUBYYCXTMU-UHFFFAOYSA-N	315.381	0.668	0	40	DCAB	
CS(=O)(=O)N1CC[C@@H]2CN(C(=O)C3CC(F)(F)C3)C[C@@H]21	1565550930	IAQNOCUGAKIKCV-SCZZXKLOSA-N	308.350	0.524	0	40	DCAB	
Cc1nn(-c2ccccc2)nc1-c1nn(CC(=O)O)c(=O)o1	20357853	GNUDRDJCJHELIN-UHFFFAOYSA-N	301.262	0.477	0	40	DCAB	
CCn1c([C@@H]2CCCN(Cc3cn[nH]c3C(=O)O)C2)n[nH]c1=O	67695651	LRMMFVMUOXKRNI-SECBINFHSA-N	320.353	0.392	0	40	DCAB	
COc1cccc(COCC(=O)N(C)CC(=O)NC2CC2)c1	40533839	LMEHGRZHNUWTFX-UHFFFAOYSA-N	306.362	0.949	0	40	DCAB	
CCN(CC)CCSc1nc2c([nH]1)c(=O)n(C)c(=O)n2C	1713387	PSUOPXCTFFHKLD-UHFFFAOYSA-N	311.411	0.394	0	40	DCAB	
Nc1nc(N)c(N=O)c(Nc2ccc(S(N)(=O)=O)cc2)n1	4707366	TUXJIGLAHHJKDP-UHFFFAOYSA-N	309.311	0.430	0	40	DCAB	
C[C@@H](NC(=O)NCCCN(C)S(C)(=O)=O)[C@@H]1CCCO1	41375230	OKZJDZDJIDLRKA-MNOVXSKESA-N	307.416	0.135	0	40	DCAB	
O=C(CN1C(=O)S/C(=C\c2ccc[nH]2)C1=O)N1CCOCC1	106709502	OZSDTCFJLAVPEZ-FLIBITNWSA-N	321.358	0.910	0	40	DCAB	
Cc1ccsc1CN(C)C(=O)Cn1ccc(=O)n(C)c1=O	41776314	WHUKUUACENAXCV-UHFFFAOYSA-N	307.375	0.576	0	40	DCAB	
Cc1cccc2c(=O)n(CCC(=O)N3CCN(C)CC3)cnc12	54455505	PHTRAEWFIRNVFW-UHFFFAOYSA-N	314.389	0.869	0	40	DCAB	
NS(=O)(=O)C[C@@H]1CCCN1Cc1cc2ccccc2[nH]c1=O	71907850	XLFOUIVUCCAQQW-ZDUSSCGKSA-N	321.402	0.781	0	40	DCAB	
COCC(=O)NCc1ccccc1CS(=O)(=O)NC(C)C	27239356	OZILUDXPTXEMQO-UHFFFAOYSA-N	314.407	0.777	0	40	DCAB	
CC(C)c1noc(CCC(=O)NC[C@H]2CCS(=O)(=O)C2)n1	44918587	YVUHPALRZYQORE-SNVBAGLBSA-N	315.395	0.677	0	40	DCAB	
CS(=O)(=O)NC[C@H]1CCCN(C(=O)CCn2cccn2)C1	44955679	SDACYTQSUZNBAP-GFCCVEGCSA-N	314.411	0.061	0	40	DCAB	
CCNC(=O)COC(=O)c1ccc(S(=O)(=O)N(C)C)cc1	3348599	NTCMYFFSBWPMFC-UHFFFAOYSA-N	314.363	0.230	0	40	DCAB	
CN1CCN(C(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)CC1	12932695	TUASMSGWNLKPTR-UHFFFAOYSA-N	322.409	0.357	0	40	DCAB	
O=C(Cn1cnnn1)N1CCN(c2ccccc2Cl)CC1	8077072	WYRBHBDFBAYYBW-UHFFFAOYSA-N	306.757	0.675	0	40	DCAB	
COCCCNC(=O)CN(C)[C@@H](C)C(=O)Nc1cc(C)no1	68957244	VJPOXLZMDPVCRD-NSHDSACASA-N	312.370	0.395	0	40	DCAB	
CC1(C)CC(=O)c2c(O)cc(OCC(=O)NCCO)cc2O1	13733187	JWGZSBQSHNKQRT-UHFFFAOYSA-N	309.318	0.623	0	40	DCAB	
CCN(CCO)C[C@H](O)COCc1ccc(OC)c(OC)c1	6605249	FYGXAEXGQKRFQJ-AWEZNQCLSA-N	313.394	0.896	0	40	DCAB	
Cc1cnn([C@@H]2CCCN(C(=O)CCNS(C)(=O)=O)C2)c1	69454639	ZAZOJOCNTPNOJO-GFCCVEGCSA-N	314.411	0.294	0	40	DCAB	
Cc1cc(N(C)C)nc(N2CCO[C@H](Cn3cccn3)C2)n1	69454001	XNSWXKYWTJNZED-ZDUSSCGKSA-N	302.382	0.953	0	40	DCAB	
Cc1nnnn1-c1cc(NC(=O)N2CCOCC2)ccc1F	69716736	HBBKIOUIKSXLHO-UHFFFAOYSA-N	306.301	0.974	0	40	DCAB	
CCOC(=O)[C@H](C)N1CCC[C@H](C(=O)N(C)CCOC)C1	69972362	XWKCJHFLIQFWLJ-STQMWFEESA-N	300.399	0.755	0	40	DCAB	
CN1C(=O)COC[C@@H]1[C@H](O)c1ccc(NC(=O)C2CC2)cc1	67896920	AHCDMJLTVWYPQX-UKRRQHHQSA-N	304.346	0.926	0	40	DCAB	biogenic,in-vitro
C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)c1ccc(-n2cccn2)nc1	71829663	UCRCKXQQHLUDQB-YPMHNXCESA-N	313.361	0.993	0	40	DCAB	
COCCn1nc(C(=O)N2CCC(N(C)C)CC2)ccc1=O	71846630	WWIAHPNDOKYKEL-UHFFFAOYSA-N	308.382	0.056	0	40	DCAB	
C[C@@H]1C[C@@H]1C(=O)N1CC(CS(=O)(=O)NCc2ccco2)C1	521398235	DKCMREYGFHCFHL-MFKMUULPSA-N	312.391	0.813	0	40	DCAB	
C[C@H]1NC(=O)CC[C@@H]1NC(=O)c1ccc(Cn2ccnn2)cc1	529276093	PMLSUZYDUKGRID-RISCZKNCSA-N	313.361	0.723	0	40	DCAB	
CCN(CC(=O)NCCOC)S(=O)(=O)c1ccccc1	39985285	GOPCBFNEKZAHCY-UHFFFAOYSA-N	300.380	0.460	0	40	DCAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N)n2Cc1c(F)cccc1Cl	72226862	NKXVNTHUGPCKAX-UHFFFAOYSA-N	323.715	0.846	0	40	DCAB	
Cc1nnsc1C(=O)Nc1cnc(N2CCN(C)CC2)nc1	224254573	ARUBNLZDNPWBPV-UHFFFAOYSA-N	319.394	0.641	0	40	DCAB	
COCC(=O)N1CC[C@@](C)(O)[C@@H](NC(C)=O)[C@@H]1c1ccccc1	514288702	AIIYLOMXNKRSBY-YESZJQIVSA-N	320.389	0.862	0	40	DCAB	biogenic,in-vitro
c1cnc(N2CCOC3(CCN([C@H]4CCOC4)CC3)C2)nc1	96159051	VVAWVFMZSWJLHN-AWEZNQCLSA-N	304.394	0.937	0	40	DCAB	
CN(C)CC(=O)N1CC[C@@]2(C[C@H](Oc3cccnc3)CO2)C1	96072517	ATAAXPFOLVMUFV-GOEBONIOSA-N	305.378	0.782	0	40	DCAB	
CNC(=O)CN1CC[C@H]2CN(C(=O)c3cccnc3)C[C@H]2C1	96246112	FBLRXDBECHYOTN-UONOGXRCSA-N	302.378	0.222	0	40	DCAB	
CC(C)N1CCO[C@@]2(COCCN(Cc3cnn(C)c3)C2)C1	96228944	PLQCURFAOXVDLK-MRXNPFEDSA-N	308.426	0.732	0	40	DCAB	
Cc1nn2c(nc1=O)-c1ccccc1N[C@@]2(CC(=O)O)C(=O)O	95944237	ZXOPMLAADYPQSJ-CQSZACIVSA-N	316.273	0.251	0	40	DCAB	
CN1C(=O)CO[C@H](C(=O)NCCCO)[C@H]1c1ccc(F)cc1	96181754	UXHQXJKXSPEFGS-KGLIPLIRSA-N	310.325	0.223	0	40	DCAB	
CS(=O)(=O)NC[C@H]1OC[C@@H]2CCN(Cc3ccco3)C[C@H]12	96185442	YIOZJAQKSAUYQA-FPMFFAJLSA-N	314.407	0.666	0	40	DCAB	
CN(C)C(=O)CN1CCC2(CCN(C(=O)N(C)C)CC2)C1=O	96046867	DBJUNFXLBAHKNT-UHFFFAOYSA-N	310.398	0.071	0	40	DCAB	
CCN1CCn2c(nn(CCOc3ccccc3)c2=O)C1=O	98213018	GRPDUFAAYRPQDY-UHFFFAOYSA-N	302.334	0.600	0	40	DCAB	
COCC(=O)NC[C@]12COC[C@H]1CN(Cc1cccc(C)n1)C2	96108401	QKMWKLFDKTZABK-PBHICJAKSA-N	319.405	0.601	0	40	DCAB	
Cc1nc(O)cc([C@@H]2COCCN2C(=O)C2CCOCC2)n1	257342700	ZPTUQNWOUSINOH-ZDUSSCGKSA-N	307.350	0.817	0	40	DCAB	
Cc1cc(CN2CCN(C3CCOCC3)C[C@H](C(N)=O)C2)no1	257325054	WRGBIVWAFZXNIN-CYBMUJFWSA-N	322.409	0.381	0	40	DCAB	
Cc1cc(C(=O)NC[C@]2(O)CCN(c3cnccn3)C2)on1	257235935	HACZCLBUVXICHK-CQSZACIVSA-N	303.322	0.144	0	40	DCAB	
CCN1CCN(CC(=O)N2CCO[C@@H](c3nc(C)c[nH]3)C2)CC1	257307071	SXBZOIFBMAZJNE-CQSZACIVSA-N	321.425	0.256	0	40	DCAB	
CNS(=O)(=O)C[C@H]1CCCN(c2ncccc2C(=O)O)C1	629772184	LGGQAGVJPYVKDP-JTQLQIEISA-N	313.379	0.545	0	40	DCAB	
COCC(=O)Nc1cc(C(=O)N2CCC(C)CC2)cn(C)c1=O	36685877	RWPXZCOWTRTQQP-UHFFFAOYSA-N	321.377	0.842	0	40	DCAB	
NCC(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1	96999940	JPCNQCWZFBQELM-UHFFFAOYSA-N	315.370	0.007	0	40	DCAB	
CO[C@H]1[C@H](CNC(=O)Cn2cc(Cl)cn2)COC[C@H]1OC	1615128575	JBZUKNHNGZPQQD-XWIASGKRSA-N	317.773	0.329	0	40	DCAB	
O=C(NC1CCC1)N[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(C2CC2)nn1	1549162934	YKQVLYPCFRYBGY-BFHYXJOUSA-N	321.381	0.136	0	40	DCAB	
COc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H](O)[C@H]4O)[C@@H]3C2=O)cc1	5440370	VQUYMXMZIHBLKK-ZFSZKFIGSA-N	303.314	0.172	0	40	DCAB	
COC[C@@H](C)NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C	19936630	KDQJRMYXVMRVRS-MRVPVSSYSA-N	300.336	0.445	0	40	DCAB	
NC(=O)Cn1cnc2c(cnn2-c2cccc(Cl)c2)c1=O	4479104	PPFPEGKCWJLHQY-UHFFFAOYSA-N	303.709	0.721	0	40	DCAB	
COc1ccc(S(=O)(=O)NCCCN(C)C)cc1C(=O)O	36894161	VBHIZBWNEVISFH-UHFFFAOYSA-N	316.379	0.623	0	40	DCAB	
N=C(NCn1nnc2ccccc21)NCn1nnc2ccccc21	3141050	UMEUBXWMYCRASI-UHFFFAOYSA-N	321.348	0.905	0	40	DCAB	
Cn1c(C(=O)N2CCN(S(C)(=O)=O)CC2)cc2ccccc21	20744736	YNHBIZLENXTKCC-UHFFFAOYSA-N	321.402	0.896	0	40	DCAB	
CC(=O)Cn1nc2n(c(=O)c1=O)CCN2c1ccc(F)cc1	8849007	JXNHPOHOKIUZPM-UHFFFAOYSA-N	304.281	0.285	0	40	DCAB	
Cn1ccc(CN2CCC[C@H](CNS(C)(=O)=O)C2)cc1=O	52695808	WEICDEJAXONQHN-CYBMUJFWSA-N	313.423	0.147	0	40	DCAB	
CN(C)c1nc(N)nc(Cc2nc3ccsc3c(=O)[nH]2)n1	53847959	WOPWKUDPZNSFHQ-UHFFFAOYSA-N	303.351	0.409	0	40	DCAB	
CN1C[C@@H](C(=O)O)CN2CCN(Cc3ccccc3)C[C@H]2C1	107200922	NPTSVSYMNJMIAH-HZPDHXFCSA-N	303.406	0.819	0	40	DCAB	
O=C1[C@H]2CCCN2C(=O)N1C[C@H](O)COc1ccc(F)cc1	24719711	JHQVMKVLWMOOQV-WCQYABFASA-N	308.309	0.992	0	40	DCAB	
COc1ccc(NC(=O)CNCCCN2CCOCC2)cc1	3237521	ZAGPXLOWJVKPOT-UHFFFAOYSA-N	307.394	0.946	0	40	DCAB	
O=C(Cn1nc(O)c2ccccc2c1=O)NCc1cccnc1	3405875	VXDDQZWCALGBQC-UHFFFAOYSA-N	310.313	0.814	0	40	DCAB	
CCONC(=O)c1ccc(OC)c(S(=O)(=O)NC2CC2)c1	13000694	XTUIGMXZSOXVIT-UHFFFAOYSA-N	314.363	0.817	0	40	DCAB	
Cc1nnc2n1C[C@H](NC(=O)c1ccc(-n3cccn3)nc1)CC2	65530340	TYUHXMBKHKQPMT-CYBMUJFWSA-N	323.360	0.912	0	40	DCAB	
CN(C)Cc1ccccc1CNc1nn(C)c(=O)n(C)c1=O	14199174	GHOAWCNKDNLMQN-UHFFFAOYSA-N	303.366	0.153	0	40	DCAB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc(O)c1)CC(O)=N2	8594208	YOUWOMCHLIDUAC-SNVBAGLBSA-N	301.302	0.913	0	40	DCAB	
Cc1nc2ncnn2c(C)c1CCC(=O)NC1=NCCS1	6851829	VPHPVILQNSNLII-UHFFFAOYSA-N	304.379	0.893	0	40	DCAB	
O[C@H](COCc1ccco1)Cn1nnnc1-c1ccccn1	66738100	DAQOAHLNFDYSKM-NSHDSACASA-N	301.306	0.906	0	40	DCAB	
C[C@@H](O)Cn1c(NC2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C	4911632	DLTJJYZFXJYNGE-SECBINFHSA-N	321.381	0.549	0	40	DCAB	
O=C1CN([C@@H](C(=O)N2CCOCC2)c2ccccc2)CCN1	15479716	JAZYWGJYSHNJDH-OAHLLOKOSA-N	303.362	0.018	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC1CC1	15587202	CARZTMWMOFYRKG-UHFFFAOYSA-N	324.402	0.908	0	40	DCAB	
Cc1nc2ncnn2c(O)c1NS(=O)(=O)c1ccccc1	9560712	YTFZJXVQQNAJJD-UHFFFAOYSA-N	305.319	0.939	0	40	DCAB	
COC[C@@H](C)N(C)C(=O)NCc1ccc(S(N)(=O)=O)cc1	89901578	YHSDBBSIQQWNRC-SNVBAGLBSA-N	315.395	0.510	0	40	DCAB	
CN(C)S(=O)(=O)N1Cc2ccnn2[C@H](CN2CCCC2)C1	306135653	OWWIUUODHDVGBO-CYBMUJFWSA-N	313.427	0.142	0	40	DCAB	
O=C(O)[C@H](CO)NCc1cnc(CCc2ccccc2)nc1	218766421	WCQAXPFXEURHDJ-AWEZNQCLSA-N	301.346	0.797	0	40	DCAB	
COCCc1nnc(SCCN2C[C@H](C)O[C@H](C)C2)n1N	521395174	UEKIAJNJXFJYER-PHIMTYICSA-N	315.443	0.382	0	40	DCAB	
NC(=O)c1ccc(Sc2nnc(C(F)(F)F)n2N)c(N)c1	78406783	JOUMBUBNZWYHGC-UHFFFAOYSA-N	318.284	0.843	0	40	DCAB	
Cc1nc(C)n(CC(=O)NC[C@H]2CN(CC(C)C)CCO2)n1	120319718	UHIMAMJIVWLTDX-AWEZNQCLSA-N	309.414	0.368	0	40	DCAB	
COCCN1CCC[C@@H](NC(=O)C(=O)Nc2cccc(F)c2)C1	78602879	QGGUMWXPKYLTRE-CQSZACIVSA-N	323.368	0.991	0	40	DCAB	
O=C(c1ccc(O)nn1)N1CCC(Oc2cnccn2)CC1	85471782	DBBCYFHUHAOSTD-UHFFFAOYSA-N	301.306	0.656	0	40	DCAB	
CCCS(=O)(=O)NCc1nc(C)cc(N2CCOCC2)n1	224183411	IHZHICWSRJRQRU-UHFFFAOYSA-N	314.411	0.451	0	40	DCAB	
Cn1cc(N2C(=O)C[C@@H]3[C@@H]2CCN3C(=O)c2ccnnc2)cn1	96055751	CFZCSYLHPVTBHS-QWHCGFSZSA-N	312.333	0.230	0	40	DCAB	
c1cncc(CN2CCn3c(CN4CCOCC4)nnc3C2)c1	96259856	QOTONWYUHGCYRY-UHFFFAOYSA-N	314.393	0.521	0	40	DCAB	
O=S1(=O)C[C@@H](NCc2cccnc2)[C@@H](N2CCCCC2)C1	95397266	PMZZPORAZFMCFH-CABCVRRESA-N	309.435	0.823	0	40	DCAB	
CN(C)C(=O)[C@@H]1CCC2(CCN(C(=O)c3cnccn3)CC2)O1	96061142	WCDCSOJDDBKUAR-ZDUSSCGKSA-N	318.377	0.719	0	40	DCAB	
Cc1noc(C[C@@H]2C[C@H]3CN(C(=O)c4ccn(C)n4)C[C@H]3O2)n1	96219818	CFYNFDSDDZKJDI-GMXVVIOVSA-N	317.349	0.584	0	40	DCAB	
CN(C)C(=O)CO[C@@H]1CCOC2(C1)CN(Cc1cnn(C)c1)C2	248056716	YIWSXOSJTRVSBZ-CQSZACIVSA-N	322.409	0.258	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCC[C@@](C)(c3cc[nH]n3)C2)c1	257318252	VNCQFLXOZJVJFW-CYBMUJFWSA-N	309.395	0.886	0	40	DCAB	
CC(=O)NCC(=O)N1CC[C@](C)(O)[C@@H](Oc2ccccc2)C1	257254365	KCTIPYSRGUNRRM-HOCLYGCPSA-N	306.362	0.553	0	40	DCAB	
O=C(CCCn1cncn1)N1CCC[C@H]1c1ccnc(O)n1	257318522	VOHCYLFSHNBUTF-LBPRGKRZSA-N	302.338	0.918	0	40	DCAB	
Cc1noc(C)c1CC(=O)N1CCC(N2C(=O)COC2=O)CC1	253399230	IOTVMDXEPFVROE-UHFFFAOYSA-N	321.333	0.804	0	40	DCAB	
Cc1nccnc1CC[C@@H]1COCCN1C(=O)c1cnn(C)c1	257256840	KNBXFLYATGINBW-CQSZACIVSA-N	315.377	0.992	0	40	DCAB	
CCN1C[C@@H](C)N(S(=O)(=O)CCCC(=O)OC)C[C@H]1C	390835201	GLTKKUDFURPSKN-VXGBXAGGSA-N	306.428	0.684	0	40	DCAB	
O=S1(=O)C[C@@H](O)[C@@H](NCCNCc2ccccc2Cl)C1	575421783	RMBVIRZBMXFHFS-QWHCGFSZSA-N	318.826	0.177	0	40	DCAB	
CO[C@@H]1COC[C@@H](CNC(=O)Cc2nc3ccccc3[nH]2)[C@@H]1O	585285789	SCPHVYMZAURYDA-ZXIHIIQKSA-N	319.361	0.244	0	40	DCAB	
Cc1cc(CN(C)C(=O)NC[C@H]2CCS(=O)(=O)C2)no1	45674367	WVPQWLMNRCSELG-SNVBAGLBSA-N	301.368	0.559	0	40	DCAB	
COCCN1CCN(CC(=O)Nc2nc(C)c(C)s2)CC1	69628042	XYSOMCWMZIGFAC-UHFFFAOYSA-N	312.439	0.962	0	40	DCAB	
O=S(=O)(c1ccccc1)N1CCO[C@@H](Cn2ccnc2)C1	12143562	JDFZEXFRFLGNNV-ZDUSSCGKSA-N	307.375	0.973	0	40	DCAB	
NC(=O)c1ccccc1C(=O)Nc1ccc(S(N)(=O)=O)cc1	16449210	JFAYRWYYUAJNMF-UHFFFAOYSA-N	319.342	0.685	0	40	DCAB	
COCN1CC[C@@H]2N(COC)CC[C@H]3N(COC)CC[C@H]1N23	19325931	XROGVOJWUBGOFF-KFWWJZLASA-N	314.430	0.196	0	40	DCAB	
CCOC(=O)c1cnc(SCCN2CCOCC2)nc1N	19913254	YJKJSNARPOTWHG-UHFFFAOYSA-N	312.395	0.660	0	40	DCAB	
CO[C@H]1[C@H](CNC(=O)c2ccc(C)n(C)c2=O)COC[C@H]1OC	643585362	CETZKYYOPZJRJU-BNOWGMLFSA-N	324.377	0.100	0	40	DCAB	
CCn1cnc2c(N3CCN(c4ccncn4)CC3)ncnc21	1155124523	HTGRSZAOTXKJPS-UHFFFAOYSA-N	310.365	0.963	0	40	DCAB	
CS(=O)(=O)NCCCn1nc(-c2ccccc2)ccc1=O	11738452	KIGAHSMGGWBEMQ-UHFFFAOYSA-N	307.375	0.850	0	40	DCAB	
CCn1c(=O)c2c(nc(-n3nc(C)cc3C)n2C)n(C)c1=O	12231371	RWLFDGSJCUMTOW-UHFFFAOYSA-N	302.338	0.256	0	40	DCAB	
Cc1cc(C)nc(O[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)n1	585340013	MDHOTAXOPNFJKI-GFCCVEGCSA-N	314.411	0.743	0	40	DCAB	
Cn1cnc2c(N3CCC(N4CC[C@@H](O)C4)CC3)ncnc21	664600115	DNVIURQZGVKLBG-GFCCVEGCSA-N	302.382	0.399	0	40	DCAB	
CCCn1c(SCC(=O)O)nc2c1c(=O)n(C)c(=O)n2C	79644	KCCZRXLROKOWDU-UHFFFAOYSA-N	312.351	0.020	0	40	DCAB	
COC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1	419658	KCSJEIGZPWHOKC-UHFFFAOYSA-N	307.335	0.728	0	40	DCAB	
CN1CC[C@@H](NC(=O)c2cn(-c3ccccc3Cl)nn2)C1=O	75143186	BEEVCPSMMSKUEL-SNVBAGLBSA-N	319.752	0.881	0	40	DCAB	
COc1ccc(C(=O)NCCO)cc1S(=O)(=O)NC(C)C	8475846	GZKBVZSFIQHRQB-UHFFFAOYSA-N	316.379	0.104	0	40	DCAB	
Cc1noc(COC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)n1	102800575	NFMAJBIHAKIJFK-AOOOYVTPSA-N	307.306	0.596	0	40	DCAB	
CCCNC(=O)NC(=O)CSc1nncn1CCOC	22104697	GFEGFOYUMWDUNF-UHFFFAOYSA-N	301.372	0.252	0	40	DCAB	
CC(=O)c1c[nH]c(C(=O)NC2CCN(S(C)(=O)=O)CC2)c1	25058206	HXBAHLOYUMJHSE-UHFFFAOYSA-N	313.379	0.371	0	40	DCAB	
CNC(=O)NC(=O)CN1CCC(NC(=O)c2occc2C)CC1	58203551	IVCKEJSFEFVTFO-UHFFFAOYSA-N	322.365	0.238	0	40	DCAB	
O=C(CN1CCN(c2cnccn2)CC1)Nc1nccs1	44906724	HUUBFSUWYCWNTK-UHFFFAOYSA-N	304.379	0.694	0	40	DCAB	
C[C@H](C(=O)NCCc1ccc2c(c1)OCCO2)S(C)(=O)=O	44948791	WRIIVPBNYDAGRV-SNVBAGLBSA-N	313.375	0.550	0	40	DCAB	
O=C1[C@@H]2CSCN2C(=O)CN1Cc1ccc2c(c1)OCO2	4084907	NIDOXRGELXEOLA-JTQLQIEISA-N	306.343	0.659	0	40	DCAB	biogenic
O=C(O[C@@H]1CCS(=O)(=O)C1)c1ccc(N2CCNC2=O)cc1	69778420	QBDOIVIWANFJIW-GFCCVEGCSA-N	324.358	0.560	0	40	DCAB	
COC(=O)C1=NN[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12	4380658	QDCLWKHKBCWTDH-BDAKNGLRSA-N	307.693	0.330	0	40	DCAB	
CC(C)C[C@H](C(=O)OCC(N)=O)N1C(=O)c2ccccc2C1=O	6358132	PZXMSPNDSKDSDQ-GFCCVEGCSA-N	318.329	0.726	0	40	DCAB	
CCO[C@H]1CCCN(C(=O)CN2C(=O)N[C@](C)(C3CC3)C2=O)C1	65459384	RDPUIYGLXSLXHD-BLLLJJGKSA-N	323.393	0.734	0	40	DCAB	
O=C1CC[C@@H](C(=O)N[C@@H]2CCN(c3ccc(F)cc3F)C2)N1	69977304	XZZZRYBQKVWYAB-PWSUYJOCSA-N	309.316	0.938	0	40	DCAB	
COCCNc1nnc(Sc2ccc3nnnn3n2)s1	8724780	UASKOOFSDGDREG-UHFFFAOYSA-N	310.368	0.580	0	40	DCAB	
CCOC(=O)c1sc2c(c1C)c(=O)n(CCO)c(=O)n2C	6759294	XHNIAEDZHUWZDC-UHFFFAOYSA-N	312.347	0.239	0	40	DCAB	
C[C@]1(NS(=O)(=O)c2ccc(F)cc2)CCS(=O)(=O)C1	7304234	QGOSFEIYOTVRMC-NSHDSACASA-N	307.368	0.681	0	40	DCAB	
COc1ccc(CNC(=O)CCCN2C(=O)CN(C)C2=O)cc1	7667289	XOGSZJLPIRMHHU-UHFFFAOYSA-N	319.361	0.986	0	40	DCAB	
NC(=O)c1cccc(C(=O)NC2CCN(C(=O)C3CC3)CC2)c1	23098874	JILQQNMEMYLIIG-UHFFFAOYSA-N	315.373	0.916	0	40	DCAB	
C[C@H](O)CN1CCN(C(=O)Cc2noc3ccccc23)CC1	71871062	BNYLHOVMCYBCCA-LBPRGKRZSA-N	303.362	0.895	0	40	DCAB	
CCOC(=O)c1cn(CN2CCNC(=O)C2)nc1C(F)(F)F	71890060	URTRXAPPFDSFNO-UHFFFAOYSA-N	320.271	0.468	0	40	DCAB	
O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1csnn1	95431021	NPVCEVZZULGHQI-ZDUSSCGKSA-N	318.402	0.687	0	40	DCAB	
O=C(C[C@@H]1NC(=O)NC1=O)NCCc1ccc2ccccc2n1	97931197	BEPIYEDVPVIFAX-ZDUSSCGKSA-N	312.329	0.492	0	40	DCAB	
O=C(NCCc1n[nH]c(=O)[nH]1)c1cc(F)cc2cccnc12	95981791	IQDFWIYYCMYEKR-UHFFFAOYSA-N	301.281	0.758	0	40	DCAB	
NC(=O)COc1cccc(NC(=O)c2ccc(C(=O)O)cn2)c1	557790574	XLMPFDSIDUBNJV-UHFFFAOYSA-N	315.285	0.896	0	40	DCAB	
CCOC(=O)Cc1csc(NC(=O)C2CN(C(C)=O)C2)n1	70813520	KNGVLYYESIBMNA-UHFFFAOYSA-N	311.363	0.666	0	40	DCAB	
COCC(=O)N1C[C@@H]2Oc3cc(F)ccc3C(=O)N(C)[C@@H]2C1	514288856	CLIVPAFONBVNSW-YPMHNXCESA-N	308.309	0.516	0	40	DCAB	biogenic,in-vitro
Cc1ccc(C(=O)N2CC[C@H](O)[C@@H]2Cc2cnn(C)c2)cn1	96200574	KFVIRTUVKPFGNU-GJZGRUSLSA-N	300.362	0.942	0	40	DCAB	
CCS(=O)(=O)N[C@H](CN1CCN(C)CC1)c1ccccc1	96427900	HWNOXSXCVNDPKV-OAHLLOKOSA-N	311.451	0.914	0	40	DCAB	
Cc1nc(C(=O)N2CCOCC2)cc(N2C[C@H](C)O[C@@H](C)C2)n1	96182765	NKZVLIHDSSKSQU-RYUDHWBXSA-N	320.393	0.871	0	40	DCAB	
CS(=O)(=O)N1CCCc2sc(C(=O)NC3CC3)nc21	96264661	FZCKECPUYCSPNH-UHFFFAOYSA-N	301.393	0.748	0	40	DCAB	
COC[C@H]1C(=O)NCC12CCN(C(=O)c1cc(C)on1)CC2	96206102	WMIAUHJSFGTVJN-NSHDSACASA-N	307.350	0.598	0	40	DCAB	
CN(C)c1cc(NC[C@@H]2CC[C@@]3(CNCCOC3)O2)ncn1	96160694	OBCPOJDJEPOULR-WFASDCNBSA-N	307.398	0.492	0	40	DCAB	
Cn1cc(CN2CC[C@@H]3O[C@H](C(=O)N4CCOCC4)C[C@@H]32)cn1	96186570	JYWRUVBPPPYMHQ-KKUMJFAQSA-N	320.393	0.011	0	40	DCAB	
CS(=O)(=O)N1CCC2(CC1)C[C@H](Cc1cnccn1)CO2	257219569	DHGNRYZYBWBJBH-LBPRGKRZSA-N	311.407	0.850	0	40	DCAB	
O=S(=O)(N[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O)c1cccnc1	257247973	JBLJHCCBEYJNID-MGPQQGTHSA-N	311.407	0.348	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CN(C(=O)c2cccc(Cl)c2)C[C@H]1O	257244996	INRFUOQCZQRQGY-GHMZBOCLSA-N	318.782	0.075	0	40	DCAB	
CN(C1CCN(c2ncnc3c2ncn3C)CC1)S(C)(=O)=O	624502744	JQXUHMJQSIYZRH-UHFFFAOYSA-N	324.410	0.224	0	40	DCAB	
CN(C)CCC(=O)N1CC2(C[C@H](Oc3cnccn3)CCO2)C1	575403556	GSZZPFBXRFQHQH-CYBMUJFWSA-N	320.393	0.567	0	40	DCAB	
C[C@@H]1C[C@H]1C(=O)N1Cc2ccnn2[C@@H](C(=O)N2CCCCO2)C1	575406253	YOMKEMQZHAQWKA-MRVWCRGKSA-N	318.377	0.976	0	40	DCAB	
CC(C)c1ccc(C(=O)N2C[C@@H](C(N)=O)[C@@H](C(N)=O)C2)cc1	585140931	NEIBBNGGXVIAFV-BETUJISGSA-N	303.362	0.469	0	40	DCAB	
COCCNC(=O)Cc1cn2c(n1)[C@@H](C)N(C(=O)C(C)C)CC2	585096524	RKOVFLFTAGUEOG-GFCCVEGCSA-N	322.409	0.747	0	40	DCAB	
O=C(NC[C@@H]1CCS(=O)(=O)C1)c1cccnc1N1CCCC1	44721660	XBDZIVPJFQDTEI-LBPRGKRZSA-N	323.418	0.846	0	40	DCAB	
CS(=O)(=O)[C@H]1CCN(S(=O)(=O)Cc2ccc(F)cc2)C1	96098099	FASMELSREJVDIW-LBPRGKRZSA-N	321.395	0.774	0	40	DCAB	
COc1ccc(CN2C(=O)CO[C@H]3CN(C(C)=O)C[C@H]32)cc1	1772595163	QTRXNDUQSKKKOB-CABCVRRESA-N	304.346	0.653	0	40	DCAB	
Cc1csc(=O)n1CCN1CCN(c2ncccn2)CC1	12927727	OIEHGSSZODZXSE-UHFFFAOYSA-N	305.407	0.830	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1C	12998506	XBEMHHSVISACGY-UHFFFAOYSA-N	314.407	0.302	0	40	DCAB	
CCOC(=O)c1cnc(N2CCN(C(=O)OCC)CC2)[nH]c1=O	18222359	ZZHYHCREWYKNCG-UHFFFAOYSA-N	324.337	0.225	0	40	DCAB	
CCCN(CC(=O)NCc1ccccc1)[C@@H]1COC[C@@H](O)[C@H]1O	643586038	RITNZUMLFGYMJZ-INMHGKMJSA-N	322.405	0.135	0	40	DCAB	
O=C(Cn1cncn1)N1CCN(c2ccc(C3CC3)nn2)CC1	575609668	ZLOWYVSQMLVUSW-UHFFFAOYSA-N	313.365	0.294	0	40	DCAB	
COCCN[C@@H]1CSC2(C1)CN(C(=O)c1cn(C)cn1)C2	2056224471	RIZXXUATICGOQF-NSHDSACASA-N	310.423	0.356	0	40	DCAB	
CO[C@@H]1CNC[C@H]1NC(=O)c1ccncc1Br	1548448095	LMJHZJJYXXFVSY-NXEZZACHSA-N	300.156	0.561	0	40	DCAB	
COC(=O)[C@@H]1C[C@H](Oc2ccccc2F)CN1S(C)(=O)=O	206804524	WJWYPMVKXAAGHN-ONGXEEELSA-N	317.338	0.780	0	40	DCAB	
O=S(=O)(NC[C@@H]1COc2ccccc2C1)N1CCOCC1	40488249	NCEYLTPERISGSK-GFCCVEGCSA-N	312.391	0.404	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)C[C@H](C)O1	2336943	XQNNHCZGTFJWTC-IUCAKERBSA-N	312.347	0.919	0	40	DCAB	
CN1CCOCCOCCOCCOCCOCCOCC1	3895805	NJXPKQHZNXXTJE-UHFFFAOYSA-N	321.414	0.031	0	40	DCAB	
Cc1nc(-c2cccc(F)c2)n(CC(N)=O)c(=O)c1CCO	67316912	YTFBXCIDFRBYQP-UHFFFAOYSA-N	305.309	0.378	0	40	DCAB	
Cc1cnn(CC(=O)Nn2c(S)nc3ccccc3c2=O)c1	102004293	XNXUWBZKSPUIPC-UHFFFAOYSA-N	315.358	0.960	0	40	DCAB	
CCNC(=O)CSc1nnc([C@H]2CCS(=O)(=O)C2)o1	32777743	RGHQUKMGGXKBHL-ZETCQYMHSA-N	305.381	0.200	0	40	DCAB	
Cn1nc(CC(=O)NC[C@@H]2CCOC2)c2ccccc2c1=O	41373579	PLHJNFXIOFGQKV-NSHDSACASA-N	301.346	0.629	0	40	DCAB	
C[C@@H]1CN(C(=O)Cn2nnn(-c3cccs3)c2=O)C[C@@H](C)O1	29974270	VNRXHPZWXAQTJB-NXEZZACHSA-N	323.378	0.126	0	40	DCAB	
CCS(=O)(=O)c1ccccc1C(=O)NCCCn1cncn1	41863047	LQIYDNHKLOZMOF-UHFFFAOYSA-N	322.390	0.892	0	40	DCAB	
Cn1cc(CN2C[C@H]3O[C@H](C[C@H]3C(=O)NCC3CC3)C2)cn1	107263628	NSQRRIHFTLUDIO-RBSFLKMASA-N	304.394	0.536	0	40	DCAB	
O=C(COc1cccc(N2CCCC2=O)c1)Nc1ncn[nH]1	23141682	OVTIQASYINJCTE-UHFFFAOYSA-N	301.306	0.949	0	40	DCAB	
CCOC(=O)N1CCN(Cc2cn(C3CCNCC3)nn2)CC1	23339388	HRTLXEYIKHLSAE-UHFFFAOYSA-N	322.413	0.477	0	40	DCAB	
CCc1ccc(N2C[C@H](C(=O)NCCNC(C)=O)CC2=O)cc1	22755769	COODDBHBZSYODJ-CQSZACIVSA-N	317.389	0.854	0	40	DCAB	
O=C(Cn1cnnn1)Nc1nnc(Cc2cccc(F)c2)s1	107165945	CTVMNUWMNPZWDH-UHFFFAOYSA-N	319.325	0.893	0	40	DCAB	
COCCN(CC(N)=O)S(=O)(=O)c1cccc(Cl)c1F	58178867	LYYHPGBFQWIDNE-UHFFFAOYSA-N	324.761	0.602	0	40	DCAB	
CNC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)OC[C@H]2C)cc1	44910750	BXWODIQGKAEIJW-MNOVXSKESA-N	312.391	0.844	0	40	DCAB	
COc1cccc(S(=O)(=O)CC(=O)N2CCO[C@H](C)C2)c1	44947605	QUKKSXGNGFSDCH-LLVKDONJSA-N	313.375	0.716	0	40	DCAB	
COc1cc(F)c(S(=O)(=O)N2CCC[C@H](N)C2)cc1OC	36297201	FFGJOYSMVQZTIL-VIFPVBQESA-N	318.370	0.955	0	40	DCAB	
O=C(COC(=O)c1cc(=O)[nH]c(=O)[nH]1)NCCC1=CCCCC1	3339656	JCMYLGMPDFDHGE-UHFFFAOYSA-N	321.333	0.227	0	40	DCAB	
CNC(=O)NC(=O)CN1C(=O)N[C@](C)(c2ccc(C)cc2)C1=O	3461282	ZBHAGZPAYOHGBC-OAHLLOKOSA-N	318.333	0.218	0	40	DCAB	
Cn1cc(CNC(=O)N2CCN(c3ncccc3F)CC2)cn1	90551120	GPNXSBNBJNZXLD-UHFFFAOYSA-N	318.356	0.986	0	40	DCAB	
CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)NC3=O)cc1	12940706	ZYHVFMVCBSACLA-UHFFFAOYSA-N	317.345	0.900	0	40	DCAB	
COc1ccc(S(N)(=O)=O)cc1C(=O)NCc1ccccn1	7735288	GMIGPJQMNWXVTK-UHFFFAOYSA-N	321.358	0.668	0	40	DCAB	
O=C(O)[C@H]1CCCN(S(=O)(=O)NCCc2ccsc2)C1	49160288	NEPLJLBXJKMNDK-NSHDSACASA-N	318.420	0.922	0	40	DCAB	
CC(=O)c1sc(NC(=O)CCn2[nH]c(=O)ccc2=O)nc1C	7719262	LUYWFKHOUQYPTH-UHFFFAOYSA-N	322.346	0.533	0	40	DCAB	
CCC1(CC)NC(=O)N(Cc2nc(N)nc(N(C)C)n2)C1=O	16335051	YFBLCUOMZBIKAZ-UHFFFAOYSA-N	307.358	0.130	0	40	DCAB	
O=C(CCCN1C(=O)c2ccccc2C1=O)O[C@H]1CCOC1=O	5020690	SHTUYJIZJVHBJE-LBPRGKRZSA-N	317.297	0.922	0	40	DCAB	
CCCn1c(N)c(C(=O)CN2CCC(C)CC2)c(=O)[nH]c1=O	6651644	RUUGQALROITPOW-UHFFFAOYSA-N	308.382	0.443	0	40	DCAB	
Cc1cc(C)n(C[C@@H]2CCCCN2CCN2C(=O)CNC2=O)n1	70041022	VFHIKAVKHMFYSK-AWEZNQCLSA-N	319.409	0.906	0	40	DCAB	
C[C@H](NC(=O)CCN1C(=O)CCC1=O)C(=O)N1CCCC[C@@H]1C	70036582	CGCPPHUVTWRSNV-RYUDHWBXSA-N	323.393	0.431	0	40	DCAB	
C[C@H](O)CN1CCC(CN(C)Cc2nnnn2C2CC2)CC1	69658993	XNLYFDYRCDQQBM-LBPRGKRZSA-N	308.430	0.533	0	40	DCAB	
CCC(=O)N1CCC[C@H]1[C@H]1CCCN1CCN1C(=O)CNC1=O	75606043	YZCPHROAXRJJSM-OLZOCXBDSA-N	322.409	0.404	0	40	DCAB	
CCO[C@H]1CCCN(C(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)C1	71825600	DMYQEFVOMBFKGG-NSHDSACASA-N	309.366	0.332	0	40	DCAB	
Cc1nc([C@@H]2CCCN2CCCS(=O)(=O)N(C)C)no1	72255167	QZXYNAJPXHLCLQ-NSHDSACASA-N	302.400	0.796	0	40	DCAB	
CN(C)[C@H]1CCN(c2cc(N3CC[C@H](N(C)C)C3)ncn2)C1	97096767	BYEICLBYRVDPPU-KBPBESRZSA-N	304.442	0.757	0	40	DCAB	
O=C(NCCC(=O)N1CCOc2ccccc2C1)c1cnn[nH]1	95396186	KJDUPIBXKIZHNT-UHFFFAOYSA-N	315.333	0.346	0	40	DCAB	
C[C@H](CCn1cncn1)NC(=O)[C@@H]1CCCN(C(=O)C2CC2)C1	95408082	BOYJTNNNLLPPRL-TZMCWYRMSA-N	319.409	0.822	0	40	DCAB	
C[C@@]1(C2CC2)NC(=O)N(Cc2nc(Cn3cccn3)no2)C1=O	73342096	GQNCPXBLTJDWCV-AWEZNQCLSA-N	316.321	0.535	0	40	DCAB	
CO[C@H]1CCCN(C(=O)[C@@H](NS(C)(=O)=O)C(C)(C)C)C1	95972001	MZIISMXSEUMGGC-WDEREUQCSA-N	306.428	0.588	0	40	DCAB	
O=S(=O)(NCCn1cccn1)c1cnn(-c2ccccn2)c1	72238915	SEUFWSIZMGOJTR-UHFFFAOYSA-N	318.362	0.442	0	40	DCAB	
CCS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1(CN)C(=O)O	218617757	RGJJSLSYXBYDMD-NTZNESFSSA-N	301.339	0.756	0	40	DCAB	
CNc1cc([C@H]2CN(C(=O)c3cnccn3)CCO2)nc(C)n1	72387796	SLQQAADJPCWTIZ-CYBMUJFWSA-N	314.349	0.830	0	40	DCAB	
COc1ccc(CCn2c(=O)[nH]cc(C(=O)O)c2=O)cc1OC	78401787	DGHPCSZFHQPCMU-UHFFFAOYSA-N	320.301	0.495	0	40	DCAB	
COc1ccc(NC(=O)[C@@]23C[C@@H]2CN(C)S3(=O)=O)c(C)c1	225947798	VZXSEKKPLULHSV-QMTHXVAHSA-N	310.375	0.976	0	40	DCAB	
Cn1cccc(C(=O)N2CCC[C@H](Oc3cccnn3)C2)c1=O	225451695	DOQUWXXUCBPOFQ-LBPRGKRZSA-N	314.345	0.859	0	40	DCAB	
CC1(C)OC(=O)C[C@H]1C(=O)Nc1ccc(-n2cnnn2)cc1	96117996	GLQMEKJTGFGIFG-NSHDSACASA-N	301.306	0.943	0	40	DCAB	
Cn1nnnc1COc1ccccc1C(=O)N1CCSCC1	96101396	DWFUNVZYRAOJHN-UHFFFAOYSA-N	319.390	0.978	0	40	DCAB	
CC(=O)N1CC2(C1)[C@@H](COCc1ccccn1)CCS2(=O)=O	247953569	RVFKMDHHURPYKR-CYBMUJFWSA-N	324.402	0.634	0	40	DCAB	
CN1CCC(C)(C(=O)N2CC[C@H]3OCC(=O)N(C)[C@H]3C2)CC1	257267392	MHCJPUWMGRSULE-QWHCGFSZSA-N	309.410	0.176	0	40	DCAB	
Cc1nonc1CC(=O)NCc1ccnc([C@H]2CCCOC2)n1	257277383	NXTPXQXPRVJPFE-NSHDSACASA-N	317.349	0.921	0	40	DCAB	
Nc1nc([C@@H]2CCCN(C(=O)CO)C2)cc(C(F)(F)F)n1	257270604	MUWVFJKTPFTJPA-SSDOTTSWSA-N	304.272	0.776	0	40	DCAB	
CC(=O)N1CCN(C(=O)CCOc2ccccc2)[C@H](C(N)=O)C1	257303171	SGBIMDTXPPQUKP-AWEZNQCLSA-N	319.361	0.000	0	40	DCAB	
Cc1ccnc([C@H]2CN(C(=O)CCCn3cncn3)CCO2)n1	257274835	NMVSPBCEEJYQQL-CYBMUJFWSA-N	316.365	0.757	0	40	DCAB	
NC(=O)C1(NC(=O)c2cccc([C@H]3CCOC3)c2)CCOCC1	372839457	RPPVMAYGLMQUPF-AWEZNQCLSA-N	318.373	0.955	0	40	DCAB	
O=C(N[C@H]1CCN(c2nccn3cnnc23)C1)c1ccncc1	575414610	NFBNOQKVWOGXLB-LBPRGKRZSA-N	309.333	0.528	0	40	DCAB	
CN(C)CCOc1cccc(CNC(=O)[C@H]2CC(=O)N(C)C2)c1	65552663	GCZNQIRODKTPMO-AWEZNQCLSA-N	319.405	0.722	0	40	DCAB	
COCCOc1ccc(NC(=O)N[C@H]2CCC[C@@H]2C(N)=O)cn1	76069207	KWQYFMMJLSGDNE-RYUDHWBXSA-N	322.365	0.882	0	40	DCAB	
COc1ccc(OC)c(/C=c2/sc3n(c2=O)CCCN=3)c1	17084790	VBHZNEXIIHBLEP-UKTHLTGXSA-N	304.371	0.779	0	40	DCAB	
CN(C)c1ccc(O[C@H]2CCN(C(=O)N3CCNC3=O)C2)nn1	225449821	VZDHEXQEUHDEQP-JTQLQIEISA-N	320.353	0.141	0	40	DCAB	
CCS(=O)(=O)N1CCC(NC(=O)c2cccc(C)n2)CC1	26287571	MLIWHTPWJBDOFN-UHFFFAOYSA-N	311.407	0.934	0	40	DCAB	
CCn1nccc1C(=O)N1CC[C@@]2(COCC(=O)N(C)C2)C1	2037984888	QQUIQUNDEVRLKY-HNNXBMFYSA-N	306.366	0.224	0	40	DCAB	
Cc1nc2ccc(N3CCN(S(C)(=O)=O)CC3)nn2c1C	2087142525	CDEVSTVRCJUXCX-UHFFFAOYSA-N	309.395	0.428	0	40	DCAB	
CC(=O)c1cc2c(cc1NC(=O)c1ccc(=O)n(C)n1)OCO2	28909911	FVXFFMUHUHVKJD-UHFFFAOYSA-N	315.285	0.964	0	40	DCAB	
COCC(=O)N1CCN(Cc2nnc(-c3ccco3)o2)CC1	40540688	ARJDXEIMIKQJFJ-UHFFFAOYSA-N	306.322	0.620	0	40	DCAB	
CCOC(=O)N1CCN(C(=O)[C@@H](C)n2cc(N)c(C)n2)CC1	2732123	ZXRKHLWIOJYPLW-LLVKDONJSA-N	309.370	0.635	0	40	DCAB	
CCOC(=O)C1=NN(N=O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12	101007898	COJFVEBCHFRABB-MWLCHTKSSA-N	316.273	0.461	0	40	DCAB	
CCOC(=O)[C@]1(C)N[C@@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@H]21	4883593	ULEMRGJHRPAYEQ-USXUVBGUSA-N	306.318	0.477	0	40	DCAB	
Cc1cc(C)n(C[C@@H]2CCCCN2C(=O)Cn2cnnn2)n1	75129616	NADLPBXECOZDDY-ZDUSSCGKSA-N	303.370	0.568	0	40	DCAB	
Cc1cc(N2CCN(C(=O)CO)CC2)nc(-c2ccccn2)n1	89600696	GXVYRKVMQWPWGU-UHFFFAOYSA-N	313.361	0.488	0	40	DCAB	
COc1cccc(CO[C@@H](C)C(=O)N2CC[C@H](C(N)=O)C2)c1	41126287	ZGBCNWCHLIRICT-AAEUAGOBSA-N	306.362	0.934	0	40	DCAB	
CC(C)N(CCCNC(=O)[C@H](C)n1cncn1)S(C)(=O)=O	47044886	TZNGENYTATUKHE-NSHDSACASA-N	317.415	0.015	0	40	DCAB	
C[C@@H]1CN(C(=O)CNc2ccc3c(c2)C(=O)N(C)C3=O)CCO1	25737010	AFHIKXZEIMPTIV-SNVBAGLBSA-N	317.345	0.572	0	40	DCAB	
COc1ccc(-n2ccc(C(=O)NC(C)(C)C(N)=O)n2)cc1	57258529	GLACKEAODWRLFR-UHFFFAOYSA-N	302.334	0.875	0	40	DCAB	
COc1ccc(S(N)(=O)=O)cc1NC(=O)[C@@H]1C[C@@H]1C(=O)O	37796066	YLCHMDBWABWIIG-SFYZADRCSA-N	314.319	0.002	0	40	DCAB	
C[C@@H](NC(=O)C1=NNC(=O)CC1)c1nnc2n1CCCCC2	48355942	TWGOWQJJFIIQGV-SECBINFHSA-N	304.354	0.448	0	40	DCAB	
C[C@@H](NC(=O)[C@H]1CCC(=O)NC1)c1nnc2n1CCCCC2	69350118	RMGHHVUWBSEXLF-MNOVXSKESA-N	305.382	0.708	0	40	DCAB	
Cc1cc(NC(=O)CN2CCC[C@@H](Cn3cncn3)C2)n(C)n1	69777735	GDPFGWXFVZDKRA-CYBMUJFWSA-N	317.397	0.671	0	40	DCAB	
COc1ccc(NC(=O)c2cnccn2)cc1S(N)(=O)=O	5935862	FXTWJZDISICSGB-UHFFFAOYSA-N	308.319	0.385	0	40	DCAB	
O=C(COC(=O)Cn1cnnn1)N[C@@H]1CCCc2ccccc21	7036345	XDTFNXVRHJQEQJ-CYBMUJFWSA-N	315.333	0.410	0	40	DCAB	
C[C@@H](C(=O)N1CCO[C@H](CO)C1)n1nnc(-c2ccccc2)n1	83927553	YPKNYCKLOJWSBR-AAEUAGOBSA-N	317.349	0.121	0	40	DCAB	
Cc1nc([C@H]2CCCN(C(=O)CN3CSCC3=O)C2)no1	72231975	MOLVYAIGOUFSGU-JTQLQIEISA-N	310.379	0.617	0	40	DCAB	
CC(C)Cn1c(N)c(C(=O)CN2CCC(C)(C)C2)c(=O)[nH]c1=O	72827188	INAXMTCEFJPIBD-UHFFFAOYSA-N	322.409	0.689	0	40	DCAB	
CCN1C(=O)N[C@@](C)([C@H]2CCCN(Cc3nc(C)no3)C2)C1=O	95402601	RVSYQCZIHRHXAU-NHYWBVRUSA-N	321.381	0.920	0	40	DCAB	
Cc1ccccc1CS(=O)(=O)N[C@H]1CCS(=O)(=O)C1	74924211	FAAJSYOSBMXRLA-LBPRGKRZSA-N	303.405	0.602	0	40	DCAB	
COCCNC(=O)[C@@H]1C[C@H](O)CN1C(=O)Oc1ccccc1	409003758	URXDHWYYNMWPFN-AAEUAGOBSA-N	308.334	0.383	0	40	DCAB	
CNC(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	113966460	FPGCUBKEGACMET-UHFFFAOYSA-N	300.380	0.987	0	40	DCAB	
Cn1nnnc1N1CCC(C(=O)NCCc2cccs2)CC1	517393157	HGCKHQYHZYIFRN-UHFFFAOYSA-N	320.422	0.847	0	40	DCAB	
CN(C)c1nc([C@H]2CCN(C(=O)[C@H]3CCOC3)C2)cc(=O)[nH]1	72395223	MNPTYSJCJIUSQY-QWRGUYRKSA-N	306.366	0.188	0	40	DCAB	
COCc1ncsc1C(=O)N1CCNC[C@H]1c1nccn1C	564840966	XPDDLRRORGLSKB-NSHDSACASA-N	321.406	0.810	0	40	DCAB	
COc1ccc(CCNC(=O)C(=O)Nc2c[nH]ccc2=O)cc1	49547274	ZAXYUSDSAMRYKX-UHFFFAOYSA-N	315.329	0.681	0	40	DCAB	
Cc1noc(C[C@@H]2C[C@H]3CN(C(=O)c4cnn(C)c4)C[C@H]3O2)n1	96220478	IOBZIWOUQZUCOJ-WCFLWFBJSA-N	317.349	0.584	0	40	DCAB	
CN(C)CC(=O)N1CC2(C[C@@H](OCc3ccncc3)CCO2)C1	248021835	RLORTWMBAQAYAB-HNNXBMFYSA-N	319.405	0.920	0	40	DCAB	
COC(=O)[C@@H]1[C@@H](c2cccnc2)c2c(O)n[nH]c2C[C@]1(C)O	245231708	IZHULAXPISZQHL-WBIUFABUSA-N	303.318	0.739	0	40	DCAB	
CCO[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)Cc2cccn2C1	248051926	RETKCAITOIKCKU-ZDUSSCGKSA-N	324.406	0.831	0	40	DCAB	
CCS(=O)(=O)N1CC[C@@](O)(CN2CCC(F)(F)CC2)C1	257328543	XGDOTELOHGXQNF-LLVKDONJSA-N	312.382	0.504	0	40	DCAB	
CN(C)c1nccnc1[C@@H]1CN(C(=O)c2cc[nH]n2)CCO1	257340026	ZEESIVIWDYFXKS-NSHDSACASA-N	302.338	0.479	0	40	DCAB	
Cc1cc(CC[C@H]2CN(C(=O)Cn3cccn3)CCO2)ncn1	257289157	PXFPLNWQYTVSEX-HNNXBMFYSA-N	315.377	0.842	0	40	DCAB	
Cc1noc(C)c1CCC(=O)N1C[C@@H](O)[C@H](N2CCCC2)C1	257261471	LHLMRPDBJFBXNP-HUUCEWRRSA-N	307.394	0.892	0	40	DCAB	
CCc1cc(=O)n(CC(=O)NCC(=O)O)nc1-c1ccccc1	572961575	KVJNPQBFSOZZOP-UHFFFAOYSA-N	315.329	0.674	0	40	DCAB	
CCCn1nccc1C(=O)N1CCC[C@](O)(CCC(=O)NC)C1	585279508	ZVPJJYWUDRREMI-INIZCTEOSA-N	322.409	0.786	0	40	DCAB	
O=S1(=O)CC[C@@H](N2CCN(Cn3cc(Cl)cn3)CC2)C1	49320229	AJBXNNAZHXIWGS-GFCCVEGCSA-N	318.830	0.299	0	40	DCAB	
CS(=O)(=O)Nc1nc2ccc(C(=O)NCCO)cc2s1	13690607	OQIIVWYJJSGJIN-UHFFFAOYSA-N	315.376	0.390	0	40	DCAB	
CN1C(=O)[C@@H]2CN(c3ncnc4cc(F)ccc34)C[C@H]2C1=O	1888847487	JYGPYYZWKLQFRL-GHMZBOCLSA-N	300.293	0.820	0	40	DCAB	
O=C([C@@H]1CN(C(=O)c2csnn2)[C@H]2CCO[C@@H]21)N1CCCC1	1565556190	YJAIBKSUFKYSSL-ADEWGFFLSA-N	322.390	0.390	0	40	DCAB	
O=C1CC[C@H](N2C(=O)c3cccc4cc(O)cc(c34)C2=O)C(=O)N1	1857792620	WGTKYDFLBDSIPX-LBPRGKRZSA-N	324.292	0.947	0	40	DCAB	
CNC(=O)C1(N=c2ccn(C)[nH]2)CCN(Cc2ccoc2)CC1	2055746379	VZDWHBAMGXQZQF-UHFFFAOYSA-N	317.393	0.628	0	40	DCAB	
COCCNC(=O)C(=O)NCC[C@H](CCO)c1ccccc1	206628359	NFAGRIVQEFNGHQ-CQSZACIVSA-N	308.378	0.422	0	40	DCAB	
O=C(O)[C@@H]1[C@H]2C=C[C@]3(CN(c4ccc5c(c4)OCO5)C(=O)[C@H]13)O2	3882725	SLPZEBLBIJOIBQ-YGSHXTJESA-N	315.281	0.786	0	40	DCAB	
CCNC(=O)NC(=O)CSc1nnc(C(F)(F)F)n1C	6886622	GGBCLBKOZGPMIA-UHFFFAOYSA-N	311.289	0.772	0	40	DCAB	
CN(C[C@@H](O)[C@H](O)CN(C)C(=S)S)C(=S)S	1661134	OCIGMFLVUYMMEB-PHDIDXHHSA-N	300.496	0.001	0	40	DCAB	
COC(=O)C[C@@H](NC(=O)NCc1ccc(OC)cc1)C(=O)OC	11766732	ARUJREVKHLAZML-GFCCVEGCSA-N	324.333	0.599	0	40	DCAB	
C[C@H]1Oc2ccccc2N(CCC(=O)NCCC(=O)O)C1=O	33520827	SQMJGQJDQCSJHH-SNVBAGLBSA-N	306.318	0.782	0	40	DCAB	
O=C(Cn1ccccc1=O)NCc1nnc2n1CCCCC2	46729729	SUAQODQJGOMHBR-UHFFFAOYSA-N	301.350	0.483	0	40	DCAB	
COc1ccccc1N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H](O)[C@H]3O)[C@H]2C1=O	100926999	PWUYLOQJZOPQAR-JNRGUFKGSA-N	303.314	0.172	0	40	DCAB	
O=C(c1ccoc1)N1CCN(S(=O)(=O)N2CCCC2)CC1	23102582	OBOMIZAWQAITRH-UHFFFAOYSA-N	313.379	0.378	0	40	DCAB	
COc1ccc(N2C[C@H](C(=O)Nc3nc[nH]n3)CC2=O)cc1	12391058	PJPPVRGBWCTVMG-SECBINFHSA-N	301.306	0.805	0	40	DCAB	
CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1CCN1C(=O)CNC1=O	75133588	RTCBBWZMXBCWDX-QWHCGFSZSA-N	308.382	0.014	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CCOC[C@H]2C)cc1C(N)=O	26845284	ATLRCIYUIKEBOL-SECBINFHSA-N	314.363	0.204	0	40	DCAB	
COc1ccccc1[C@@H](C)NCCS(=O)(=O)CCC(N)=O	12758792	RLFSWQNHWAMKTB-LLVKDONJSA-N	314.407	0.636	0	40	DCAB	
CC[C@](C)(CNC(=O)NCCn1ccnc1)N1CCOCC1	48286944	LNJRRDDRDOZGAP-OAHLLOKOSA-N	309.414	0.683	0	40	DCAB	
NC(=O)C1CCN(C(=O)CCC(=O)NCc2ccccn2)CC1	4675632	AMAFGHMZKSEYSO-UHFFFAOYSA-N	318.377	0.202	0	40	DCAB	
Cc1cnn(C[C@H]2CCCN2Cc2cc(=O)n(C)c(=O)n2C)c1	70040112	WJLOTJXUAQECLP-CYBMUJFWSA-N	317.393	0.254	0	40	DCAB	
C[C@@H](C(=O)N1CCCC1)N1CCC[C@H](NS(C)(=O)=O)C1	69442732	HDQCIPSKGDISKP-RYUDHWBXSA-N	303.428	0.011	0	40	DCAB	
CCCS(=O)(=O)N1CCN(C[C@H]2CCCCN2C)CC1	69895846	FURYQHCOYMGQRR-CQSZACIVSA-N	303.472	0.828	0	40	DCAB	
Cc1ccccc1CN1CCN([C@@H]2CS(=O)(=O)C[C@H]2O)CC1	84243930	WVOCCNFSZVPIKU-HZPDHXFCSA-N	324.446	0.271	0	40	DCAB	
Cc1cc(C)n2nc(C)c(C(=O)N3CC[C@H](C(N)=O)C3)c2n1	71815209	QQWBVNWHCZAOET-NSHDSACASA-N	301.350	0.602	0	40	DCAB	
CCN(C[C@H]1COc2ccccc2O1)C(=O)[C@@H]1CNC(=O)N1	89969173	SCZDXZVNTPUWPS-QWRGUYRKSA-N	305.334	0.356	0	40	DCAB	
CC(C)c1nc([C@H]2CCCN2CCNS(C)(=O)=O)no1	75607041	OXOAPISXZHDOAM-SNVBAGLBSA-N	302.400	0.879	0	40	DCAB	
CN1C[C@@H](Nc2cnn(C)c(=O)c2Br)CCC1=O	77992452	JHYHRRKCSPSHPU-ZETCQYMHSA-N	315.171	0.576	0	40	DCAB	
CC(C)n1cnc(S(=O)(=O)N[C@@H](CC2CC2)C(=O)O)c1	552000956	BGSDGLCXTVZFSU-JTQLQIEISA-N	301.368	0.996	0	40	DCAB	
Cc1c2nnn(CC(=O)NC3CCCCC3)c(=O)c2nn1C	32647418	MHZNAVFADGGWOC-UHFFFAOYSA-N	304.354	0.282	0	40	DCAB	
Cc1cc(OC2CN(S(=O)(=O)c3c[nH]cn3)C2)cc(=O)o1	225696469	XLQLGFQLPGFINT-UHFFFAOYSA-N	311.319	0.123	0	40	DCAB	
Nc1ccc2nc([C@@H]3CC(=O)N(N(O)C(=O)O)C3=O)ccc2c1	96125865	HJSLLDMCEGRNTK-VIFPVBQESA-N	316.273	0.944	0	40	DCAB	
O=C(CN1CC[C@H](CNc2ccccn2)C1)N1CCOCC1	97200508	BJADGBSGVRKENR-CQSZACIVSA-N	304.394	0.674	0	40	DCAB	
COc1cc(N2CC[C@@H]3OC[C@H](C(=O)N(C)C)C[C@@H]3C2)ncn1	96042639	FLLCWWAGOZLJJI-UPJWGTAASA-N	320.393	0.805	0	40	DCAB	
Cc1cc(F)ccc1CN1CCN(CCS(N)(=O)=O)CC1	93741083	CBUQYMIKFLQWKE-UHFFFAOYSA-N	315.414	0.540	0	40	DCAB	
COCC(=O)N[C@@H]1CN(CC2=Cc3ccccc3OC2)C[C@H]1O	257322705	WHAGYAQZOKYOKX-HUUCEWRRSA-N	318.373	0.270	0	40	DCAB	
O=C1NC(=O)N2CCN(C(=O)c3ccnc4ccccc34)C[C@H]12	539808313	MOUSBBZCYLLOHC-CYBMUJFWSA-N	310.313	0.611	0	40	DCAB	
CCS(=O)(=O)N1CC2(C[C@H](Oc3cnccn3)CCO2)C1	253491452	MRCWNKYJGDMYIZ-LLVKDONJSA-N	313.379	0.439	0	40	DCAB	
COc1ccc(CC(=O)N2CCO[C@](C)(C(N)=O)C2)cc1F	257286717	PMSVESYNVQHWOF-HNNXBMFYSA-N	310.325	0.480	0	40	DCAB	
CCOC[C@@H]1Cc2c(ncn2C)CN1C(=O)Cc1ccn(C)n1	585094900	SUSWYUCRBAVIHO-ZDUSSCGKSA-N	317.393	0.686	0	40	DCAB	
C[C@@H](O)CN1CCN(C(=O)c2ccc3nsnc3c2)CC1	85436804	OXDSVXRZUMHBAX-SNVBAGLBSA-N	306.391	0.830	0	40	DCAB	
O=C(CNS(=O)(=O)c1cccs1)N[C@@H]1CCCOC1	12194306	BWVXSZZUBXTSDZ-SECBINFHSA-N	304.393	0.322	0	40	DCAB	
O=C(CNC(=O)c1cccs1)NCC(=O)Nc1ccncc1	22260615	OTNYEYKRAVCUOM-UHFFFAOYSA-N	318.358	0.628	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)NCC1(OCCO)CCCC1	888106994	LANGXLLHMOSADC-UHFFFAOYSA-N	318.395	0.891	0	40	DCAB	
CC(C)N1C[C@H]2CN(C(=O)c3cocn3)CC[C@@H]2OCC1=O	2037983804	GPXLRLCSPBVOBE-YPMHNXCESA-N	307.350	0.773	0	40	DCAB	
Cn1ncc(NS(=O)(=O)C[C@H]2CCCCO2)c1C(=O)O	539195946	IKWGJXDHVOQDCU-MRVPVSSYSA-N	303.340	0.429	0	40	DCAB	
Cc1cccc(NC(=O)CSc2nncc(=O)n2N)c1C	4338045	OWTFLIIWTATEOS-UHFFFAOYSA-N	305.363	0.700	0	40	DCAB	
CCn1cc(CN2CC3(CCN(S(=O)(=O)CC)C3)C2)cn1	2055803545	FVXDNGKCCQROHS-UHFFFAOYSA-N	312.439	0.760	0	40	DCAB	
COc1ncccc1C(=O)NCCCc1cnc2ncnn2c1	225644340	ROSTVJVROXXZMK-UHFFFAOYSA-N	312.333	0.891	0	40	DCAB	
COCCNC(=O)C(=O)NCC1CCN(c2ccccn2)CC1	43941335	SGTBMLDODMOUAT-UHFFFAOYSA-N	320.393	0.177	0	40	DCAB	
CCCCCn1c(SCCO)nc2c1c(=O)[nH]c(=O)n2C	12531997	FGROHULIKPBAOA-UHFFFAOYSA-N	312.395	0.698	0	40	DCAB	
O=C1CNC(=O)N1CCCN1CCN(c2ccccc2)CC1	77180406	TXXQNIFHVIZYOU-UHFFFAOYSA-N	302.378	0.751	0	40	DCAB	
COc1cc([C@H]2NC(=O)NC3=C2C(=O)OC3)cc(OC)c1OC	1344517	UZCGXJVYCJBSPO-GFCCVEGCSA-N	320.301	0.877	0	40	DCAB	
CCCn1nc(C(=O)NS(C)(=O)=O)c2ccccc2c1=O	40543794	AMEOWVHJWFMJIZ-UHFFFAOYSA-N	309.347	0.496	0	40	DCAB	
C[C@@H](O)CN1CCN(C(=O)c2cc(Br)c[nH]2)CC1	69873281	HNJWZBFERZPGBU-SECBINFHSA-N	316.199	0.916	0	40	DCAB	
CN(C)CC(=O)N1C[C@H](Oc2ccccn2)[C@H]2OCCC[C@H]21	107207697	YAABOPPKWNJVDT-WWGRRREGSA-N	305.378	0.780	0	40	DCAB	
CCN(C[C@H]1COc2ccccc2O1)C(=O)NCCNC(C)=O	43140479	AQUCIMCSIAHJLV-ZDUSSCGKSA-N	321.377	0.994	0	40	DCAB	
COc1ccc(OC[C@H](O)CN2C(=O)[C@@H]3CCCN3C2=O)cc1	24719723	MWDWDGIFPDJWSM-RISCZKNCSA-N	320.345	0.862	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1c2ccccc2C[C@H]1C	20489263	FLEXLSPPKFDQAU-MRVPVSSYSA-N	321.358	0.512	0	40	DCAB	
CNS(=O)(=O)c1cc(NC(=O)c2ccc[nH]c2=O)ccc1C	24926614	CZONJQCDUHFEMS-UHFFFAOYSA-N	321.358	0.844	0	40	DCAB	
Cc1cc(COC(=O)C2CCN(S(C)(=O)=O)CC2)on1	21933253	VABPFXROJKVGHI-UHFFFAOYSA-N	302.352	0.698	0	40	DCAB	
CCOC[C@H](O)CN1CCN(C(=O)Cc2cccs2)CC1	69739950	QZTHIPBABQFXGF-CYBMUJFWSA-N	312.435	0.832	0	40	DCAB	
C[C@@H]1CN(C(=O)[C@H]2CC(=O)N(CC(F)(F)F)C2)C[C@@H]1N(C)C	107057181	NMJIPBLNHQYBOE-VWYCJHECSA-N	321.343	0.806	0	40	DCAB	
CC[C@@H]1CN(CC(=O)Nc2ccncc2)CCN1C[C@H](C)O	107351168	FCYLWKNIXXQWKE-DZGCQCFKSA-N	306.410	0.797	0	40	DCAB	
CS(=O)(=O)CCNC(=O)[C@@H]1CCCN1Cc1ccccc1	57174246	POLWJQUCIICOBC-AWEZNQCLSA-N	310.419	0.812	0	40	DCAB	
COc1ccc(/C=C/c2nc3nc(O)[nH]c(=O)c3c(=O)[nH]2)cc1	27299977	FPPPCPRFYXAHJH-QPJJXVBHSA-N	312.285	0.891	0	40	DCAB	
C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NC(N)=O)C1=O	3572798	XFCHAVSXYSTRSF-ZDUSSCGKSA-N	324.724	0.302	0	40	DCAB	
CCn1cc(C2CCN(CC(=O)N3CCNC(=O)C3)CC2)cn1	65578361	SBVJRVKNRRUQCJ-UHFFFAOYSA-N	319.409	0.041	0	40	DCAB	
NC(=O)[C@@H]1CCCN1Cc1nc(-c2ccc3c(c2)OCO3)no1	14978650	PHBJOQNIEXWREX-JTQLQIEISA-N	316.317	0.915	0	40	DCAB	
CCNC(=O)NC(=O)COC(=O)c1ccc2c(c1)OCCO2	5988947	DIVLAIQLRCIODL-UHFFFAOYSA-N	308.290	0.460	0	40	DCAB	
O=C(NCc1nnc2n1CCC2)NC[C@H](O)c1ccc(F)cc1	89782928	SBOVZGHJYFLHKK-LBPRGKRZSA-N	319.340	0.896	0	40	DCAB	
CCCS(=O)(=O)CC(=O)N1CCC[C@H](n2cncn2)C1	72234945	ZNQDAPRKTJVYGG-NSHDSACASA-N	300.384	0.266	0	40	DCAB	
CCc1ccc(CC(=O)N2CC[C@@]3(C2)NC(=O)NC3=O)cc1	72295691	LFHFEQPCKCWHDX-INIZCTEOSA-N	301.346	0.602	0	40	DCAB	
C[C@@H](CNC(=O)C1CCN(C(=O)N2CCCC2)CC1)C(=O)O	89900617	DTYDEIMMLQIROJ-NSHDSACASA-N	311.382	0.751	0	40	DCAB	
Cc1cncc([C@H]2CCCN(C(=O)CN3CCOCC3)C2)n1	72385591	QWUZMZQJZCRDAN-AWEZNQCLSA-N	304.394	0.823	0	40	DCAB	
O=C(Cc1noc(C(=O)NCCCO)n1)NCc1ccccc1	36353538	SYTIHQRDHICXAQ-UHFFFAOYSA-N	318.333	0.041	0	40	DCAB	
CCS(=O)(=O)[C@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(CO)C(=O)O	218086305	PJBYOWFSPXVVHU-MBNYWOFBSA-N	314.359	0.659	0	40	DCAB	
C[C@@H]1CCCN(S(=O)(=O)NCCc2nnc3ccccn23)C1	81064018	FCBUIWUPCPLEPJ-GFCCVEGCSA-N	323.422	0.838	0	40	DCAB	
O=C1C[C@@H](C(=O)Nc2cccc(C(=O)O)c2)n2cnnc2N1	49551744	HWPZTBAAPWZFPQ-VIFPVBQESA-N	301.262	0.498	0	40	DCAB	
Cc1nccn1-c1ccc(=O)n(CCNC(=O)c2ccccn2)n1	75163029	JDTRPDVQQDNBFT-UHFFFAOYSA-N	324.344	0.562	0	40	DCAB	
CN(C)C(=O)CO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1cccnc1	96041565	KAQNJYDONUNQLV-ZMSDIMECSA-N	319.405	0.918	0	40	DCAB	
CS(=O)(=O)N1C[C@@H]2COC[C@]2(COCc2cccnc2)C1	96108895	RDPNSBAEZIEIHI-ZIAGYGMSSA-N	312.391	0.506	0	40	DCAB	
Cn1cc(N2C(=O)C[C@@H]3[C@@H]2CCN3c2ncc(F)cn2)cn1	248127602	MGMLAGABUDJANX-NWDGAFQWSA-N	302.313	0.733	0	40	DCAB	
CNC(=O)[C@@]1(C)CN(C(=O)CCOc2ccccc2F)CCO1	257266277	MCGZIUXQEQSXRC-MRXNPFEDSA-N	324.352	0.958	0	40	DCAB	
Cc1cc([C@H]2CN(C(=O)Cc3nonc3C)CCO2)nc(C)n1	257275652	NQHFSVDVWBEZKK-CQSZACIVSA-N	317.349	0.927	0	40	DCAB	
CC(=O)N1CCC(O)(CN2CCOC[C@@H]2c2nc(C)c[nH]2)CC1	257333805	YDCSEFBVZXFKJU-CQSZACIVSA-N	322.409	0.465	0	40	DCAB	
CO[C@H]1CN(C(C)=O)C[C@@H]1CC(=O)NCCCn1ccnc1C	585281071	SIGBCCZKNGOHOL-GJZGRUSLSA-N	322.409	0.581	0	40	DCAB	
CC(C)(CNc1ncncc1Br)NS(C)(=O)=O	90781273	JVPUPAKRGLJBSW-UHFFFAOYSA-N	323.216	0.979	0	40	DCAB	
COCCCNS(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](C)O2	12187700	YKYAQVYQQZTDIF-VIFPVBQESA-N	314.363	0.721	0	40	DCAB	
O=C(CCCCC(=O)OC[C@H]1COCO1)OC[C@H]1COCO1	4803129	PDBQHEUFMAUYIW-VXGBXAGGSA-N	318.322	0.379	0	40	DCAB	
CN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)C1(c2ccccc2F)CC1	643586234	MNEXCNDVTMCSBE-DFBGVHRSSA-N	323.364	0.684	0	40	DCAB	
Cn1nc(C(=O)NCc2nnc3c(O)nccn23)c2ccccc21	240002195	POPDXYIAXDICJN-UHFFFAOYSA-N	323.316	0.647	0	40	DCAB	
CCn1cc(-c2cncn2CCN[C@@H]2CCS(=O)(=O)C2)cn1	19719595	LRGNQHRZDWILTF-CYBMUJFWSA-N	323.422	0.543	0	40	DCAB	
C[C@H](Sc1n[nH]c(=O)[nH]c1=O)C(=O)Nc1ccc(F)cc1	115607	MTYLPHNWVRTVTB-LURJTMIESA-N	310.310	0.717	0	40	DCAB	
COc1ccc(CC(=O)N2CCN(C[C@@H](C)O)CC2)cc1F	70040985	XQJCODUAMSKDLU-GFCCVEGCSA-N	310.369	0.902	0	40	DCAB	
COc1cc(NC(=O)[C@@H]2CC(=O)N=C(N)S2)cc(OC)c1	208967	KXAJBMQVUAIEGW-JTQLQIEISA-N	309.347	0.989	0	40	DCAB	
COCc1cn(C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)NC2CC2)nn1	8298525	DVCRKHRAVJVYCM-DFBGVHRSSA-N	319.409	0.414	0	40	DCAB	biogenic,in-vitro
CC(C)CN(CC(N)=O)CC(=O)N1CCO[C@@H]2CCCC[C@@H]21	52536241	HDKRPAJVMVINFZ-UONOGXRCSA-N	311.426	0.600	0	40	DCAB	
C[C@@H](C(N)=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1	22798905	NWZGLRYIAPAWJB-NSHDSACASA-N	308.357	0.256	0	40	DCAB	
COC(=O)c1occc1Cn1c(-c2cnccn2)noc1=O	69486572	QJYJESHTJUDZEA-UHFFFAOYSA-N	302.246	0.721	0	40	DCAB	
Cc1cnn(C[C@@H]2CN(CC(=O)NC3CCOCC3)CCO2)c1	69421271	AESKISXIHZJALQ-HNNXBMFYSA-N	322.409	0.188	0	40	DCAB	
Cc1nc2nc(N)nn2c(C)c1CC(=O)Nc1cnn(C)c1	47529997	HJZNUWVJILYWMC-UHFFFAOYSA-N	300.326	0.238	0	40	DCAB	
COC(=O)c1ccc(N2CCN(S(C)(=O)=O)[C@@H](C)C2)cc1	58266058	YDUIHHSPKNTWEI-NSHDSACASA-N	312.391	0.943	0	40	DCAB	
Cc1noc(CCCC(=O)NCCN2C[C@@H](C)O[C@H](C)C2)n1	44939685	KYTQMWWWCPAKOL-VXGBXAGGSA-N	310.398	0.926	0	40	DCAB	
O=C(NC1CC1)c1nnc2n1C[C@@H]1CN(CC3CC3)C[C@@H]1C2	306135187	OKIYDJSPPXJWJL-RYUDHWBXSA-N	301.394	0.684	0	40	DCAB	
CN1CCc2ncnc(N3CCC[C@@H](c4nncn4C)C3)c2C1	65475865	ZTLAPFYSEDSHAR-GFCCVEGCSA-N	313.409	0.977	0	40	DCAB	
CC(=O)N1CCN(C(=O)NCc2ccnc(N(C)C)c2)CC1	65423863	MWHCPBVSZZESOS-UHFFFAOYSA-N	305.382	0.521	0	40	DCAB	
O=C(CSc1nnnn1Cc1ccccc1)N1CCOCC1	14121800	ANXZPYACPQIMSF-UHFFFAOYSA-N	319.390	0.672	0	40	DCAB	
CSCC[C@H](NC(=O)c1ccco1)C(=O)N1CCOCC1	14185181	GLOLQXOYUFYREI-NSHDSACASA-N	312.391	0.990	0	40	DCAB	
Cc1cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NC(C)C)[C@H]4C2=O)no1	9184085	RCKHCDWBFREXRZ-QOFRNUMZSA-N	317.345	0.794	0	40	DCAB	
C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCCO	408553163	OJCVVYMTYRFXAS-NSHDSACASA-N	322.386	0.615	0	40	DCAB	
CC[C@@H]1CN(CCCS(=O)(=O)N(C)C)CCN1CCOC	70016632	WEAWXGIVKXKJFI-CQSZACIVSA-N	321.487	0.311	0	40	DCAB	
CC(=O)N(Cc1noc(C)n1)[C@@H]1CCN([C@@H]2C[C@H](C)OC2=O)C1	84281113	SMHVSYLVBRZBOH-ZWKOPEQDSA-N	322.365	0.505	0	40	DCAB	
CC(=O)N(Cc1noc(C)n1)[C@@H]1CCN(CCC(=O)N(C)C)C1	84281161	KGVVBQMNSPPDQG-CYBMUJFWSA-N	323.397	0.279	0	40	DCAB	
CNC(=O)NC(=O)[C@H](c1ccccc1)N1CCn2ccnc2C1	97201429	GNFFKGBQPTUVFH-AWEZNQCLSA-N	313.361	0.896	0	40	DCAB	
CN(Cc1noc(C2CC2)n1)[C@@H]1CCN([C@@H]2CCOC2=O)C1	95402318	RWRYHVFMNGPZLZ-VXGBXAGGSA-N	306.366	0.769	0	40	DCAB	
O=C(CCc1ccc2c(c1)OCCO2)NCCN1CCOCC1	22690171	MGZDURXNOZCLAF-UHFFFAOYSA-N	320.389	0.839	0	40	DCAB	
C[C@@H](C(=O)N[C@H]1CCS(=O)(=O)C1)n1cnc2ccccc21	30604705	LZWRNOSAYVCVIU-QWRGUYRKSA-N	307.375	0.901	0	40	DCAB	
CO[C@@H]1COC[C@@H]1NC(=O)c1nn(-c2cccc(F)c2)cc1O	567447083	TVDKLFMHBPIEEX-WCQYABFASA-N	321.308	0.861	0	40	DCAB	
CN(C)CCNC(=O)Cn1cc(COc2ccccc2F)nn1	227167938	FNMDNAXHUKAZBR-UHFFFAOYSA-N	321.356	0.674	0	40	DCAB	
CNC(=O)[C@@]12CCCN(c3ncccn3)[C@@H]1CN(CCOC)C2	96251128	ZKRILANDTDZHQC-CZUORRHYSA-N	319.409	0.140	0	40	DCAB	
Cc1nnn2c1CO[C@H](CNS(=O)(=O)c1cccs1)C2	96199158	SGUOKBCDORTAFL-SECBINFHSA-N	314.392	0.525	0	40	DCAB	
CC(=O)N[C@@H]1CN(C(=O)Cc2ccc3c(c2)CCCC3)C[C@H]1O	257284564	PDEHUDGOOLDRFE-IAGOWNOFSA-N	316.401	0.816	0	40	DCAB	
CN(CC(=O)N1CC[C@H]2OCC(=O)N(C)[C@H]2C1)C1CCCC1	257273545	NHBOFAPTTJXPJZ-UONOGXRCSA-N	309.410	0.319	0	40	DCAB	
O=C(O)c1nn(-c2ccccc2)nc1N1CCN(CCO)CC1	256048303	SATGSCZGWGVTCN-UHFFFAOYSA-N	317.349	0.080	0	40	DCAB	
CNC(=O)[C@@H]1CN(Cc2ncccc2C)CCN(C(C)=O)C1	257341834	ZMCYAJJKWLLJDP-CQSZACIVSA-N	304.394	0.416	0	40	DCAB	
COc1ccc(S(=O)(=O)N[C@H]2C=CS(=O)(=O)C2)cc1	575426747	ZEVJHJJQWSEEFM-VIFPVBQESA-N	303.361	0.284	0	40	DCAB	
O=C(CS[C@@H]1CCS(=O)(=O)C1)NCCCn1cccn1	47663672	ISRGPMKFIQLFEK-LLVKDONJSA-N	317.436	0.310	0	40	DCAB	
CC(C)C(=O)NCCNC(=O)C1CCN(C(=O)NC2CC2)CC1	47989692	IJILSLOEHHRECE-UHFFFAOYSA-N	324.425	0.459	0	40	DCAB	
CNC(=O)c1cc(OC)ccc1NS(=O)(=O)c1cn[nH]c1	65607436	ZLCPNEULVRHIRQ-UHFFFAOYSA-N	310.335	0.579	0	40	DCAB	
Cc1c(C(=O)N2CC[C@@H](c3nn[nH]n3)C2)sc2nccn12	1548766311	VNLZFPWIRCXXPZ-MRVPVSSYSA-N	303.351	0.847	0	40	DCAB	
Cc1ccc(-c2nn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c(=S)o2)cc1	13425032	CWTKYAHLAKELJQ-HNCHTBHHSA-N	324.358	0.793	0	40	DCAB	
Cc1c(CN2C[C@H](c3cnn(C)c3C)[C@@H](C(N)=O)C2)cnn1C	527574275	MFYMLUCEDVFDMC-CABCVRRESA-N	316.409	0.471	0	40	DCAB	
Cc1ccc(OC[C@H]2CCN(S(=O)(=O)c3cnc[nH]3)C2)nn1	1888867102	PBXZMBTYWIOQAZ-NSHDSACASA-N	323.378	0.598	0	40	DCAB	
O=C(CN1C(=O)CCC1=O)NCCn1cc(-c2ccco2)cn1	575615242	NDNOWJZCROIZKK-UHFFFAOYSA-N	316.317	0.408	0	40	DCAB	
Cc1nc(S(=O)(=O)N2CCC(C(=O)N(C)C)CC2)cn1C	50559193	REHNZZOAKSSTHL-UHFFFAOYSA-N	314.411	0.217	0	40	DCAB	
O=C(CN1CCSC1=O)N[C@H]1CCCN(c2ncccn2)C1	40553735	CSYKVMYFBVDKNL-NSHDSACASA-N	321.406	0.730	0	40	DCAB	
O=C(CN1CCSCC1)NC[C@@H]1COc2ccccc2O1	40540646	VNLMZYFNOXXIIG-GFCCVEGCSA-N	308.403	0.991	0	40	DCAB	
C[C@@H]1CCCN(S(=O)(=O)NCc2ccc(C(N)=O)cc2)C1	40501558	FZNVYJNKCZZQMX-LLVKDONJSA-N	311.407	0.852	0	40	DCAB	
COC(=O)[C@H](NC=O)[C@](O)(Cc1ccccc1)C(F)(F)F	3102126	ABMFGIMJEWDYRN-CMPLNLGQSA-N	305.252	0.810	0	40	DCAB	
CC(C)COC(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O	4974730	INHTZSHVHMIHHB-MRTMQBJTSA-N	316.379	0.884	0	40	DCAB	
Cc1n[nH]c([C@@H]2CN(CC(=O)NCc3cccs3)CCO2)n1	76049003	NOSQMUMAKXNJIE-LBPRGKRZSA-N	321.406	0.864	0	40	DCAB	
CC(=O)NCC(=O)N[C@H](CN1CCOCC1)c1ccccc1	78564795	OJMNFMLGPBIAGP-OAHLLOKOSA-N	305.378	0.312	0	40	DCAB	
COc1ccccc1CNc1c(N2CCN(C)CC2)c(=O)c1=O	101687509	HPQOBVYXZGESPR-UHFFFAOYSA-N	315.373	0.655	0	40	DCAB	
CC[C@H](C)NC(=O)c1cc(OCC(=O)N2CCOCC2)n(C)n1	57312519	YDDAQOLZYVOCCL-NSHDSACASA-N	324.381	0.186	0	40	DCAB	
C[C@H]1CCCN(C(=O)[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)C1	20104809	NDYHLKMYPXNPJM-QWHCGFSZSA-N	317.455	0.763	0	40	DCAB	
Cc1csc(N2CCCN(C(=O)[C@@H]3COCCO3)CC2)n1	55760333	XSLKLBVSONTMMZ-LBPRGKRZSA-N	311.407	0.906	0	40	DCAB	
CC(=O)Nc1ccc(C(=S)N2CCN(CCO)CC2)cc1	25784833	GKSPYNOUNFKVTB-UHFFFAOYSA-N	307.419	0.930	0	40	DCAB	
CC[C@H](C)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(N)=O	67129741	WAEYXZUGCLXKFI-LPEHRKFASA-N	301.387	0.916	0	40	DCAB	
COCCCn1c(NN)nc2cc(OC)c(OC)cc2c1=O	408712789	RHRJUTSIHPHCGG-UHFFFAOYSA-N	308.338	0.736	0	40	DCAB	
Cc1cc(NC(=O)NCCCn2nc3n(c2=O)CCCC3)no1	48234279	GDBCQKWYXUQTEZ-UHFFFAOYSA-N	320.353	0.889	0	40	DCAB	
CN(C)c1nc(N)nc(COc2cccc(-n3cnnn3)c2)n1	12872094	BPNBJSAMNSNFDV-UHFFFAOYSA-N	313.325	0.075	0	40	DCAB	
Cc1cnn([C@@H](C)[C@H](C)NCc2cc(=O)n(C)c(=O)n2C)c1	69489698	GWQRXPVLKMABBF-RYUDHWBXSA-N	305.382	0.328	0	40	DCAB	
Cn1cnnc1[C@@H]1CCCN(C(=O)N[C@H]2CCCCNC2=O)C1	65553422	TYMNPMWQANAOCB-NEPJUHHUSA-N	320.397	0.373	0	40	DCAB	
COCc1ccccc1CNC(=O)CN1CCN(CCO)CC1	69773429	KQNMYDZGKVFVPH-UHFFFAOYSA-N	321.421	0.059	0	40	DCAB	
O=C(NCCNc1nnnn1-c1ccccc1)c1ccncc1	69739034	CYGWAWVYEOEJBH-UHFFFAOYSA-N	309.333	0.899	0	40	DCAB	
Cc1nn(C)c(C)c1C(=O)OCc1nc(N)nc(N(C)C)n1	9114459	BTBOYWLZBKMOCV-UHFFFAOYSA-N	305.342	0.227	0	40	DCAB	
C[C@@H]1CN(S(=O)(=O)N[C@@H]2CCCn3ncnc32)C[C@@H](C)O1	97013440	FLGRMXIHKJGBSB-GMTAPVOTSA-N	315.399	0.057	0	40	DCAB	
COc1cc(CNCCN(C)C)cc(Cl)c1OCC(N)=O	19872178	CNNPPWGYSWRFDM-UHFFFAOYSA-N	315.801	0.864	0	40	DCAB	
Cc1cc(-c2nc3ccccc3n2C)c(=O)n(CCC(N)=O)n1	71828325	DXIJOHWJSYRZIX-UHFFFAOYSA-N	311.345	0.981	0	40	DCAB	
CCCc1n[nH]c([C@@H]2CN(Cc3nnnn3C3CC3)CCO2)n1	84759017	IBMHEWLVDMPZFY-NSHDSACASA-N	318.385	0.652	0	40	DCAB	
C[C@H](NS(C)(=O)=O)C(=O)N(C)CCOc1ccccc1	95955359	FORMGZNYQUKYCK-NSHDSACASA-N	300.380	0.462	0	40	DCAB	
Cc1c([C@H]2[C@H](NCC3=CCCOC3)CC(=O)N2C)cnn1C	547691669	KOEMFTXRZXDGSF-ZBFHGGJFSA-N	304.394	0.937	0	40	DCAB	
CCS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(CN)CO	218144478	GFGHAPQXAMBNIF-HZSPNIEDSA-N	313.375	0.253	0	40	DCAB	
CCN1C(=O)c2ccc(C(=O)N[C@H]3C[C@@H]3C)cc2S1(=O)=O	72094989	ZYMORFICCZODQH-KWQFWETISA-N	308.359	0.989	0	40	DCAB	
C[C@@]1(C(N)=O)CN(C(=O)Cn2ccc(C(F)(F)F)n2)CCO1	72379924	WSTYLGSCFDEJFQ-NSHDSACASA-N	320.271	0.005	0	40	DCAB	
O=C(C1CC1)N1CCN2C(=O)N(Cc3cccnc3)C[C@H]2C1	77266151	ZHXJWTPFQOGIDN-CQSZACIVSA-N	300.362	0.940	0	40	DCAB	biogenic,in-vitro
O=C(Cn1nc(N2CCOCC2)ccc1=O)NC1CCCCC1	49550278	TWPKGZIBBADISC-UHFFFAOYSA-N	320.393	0.529	0	40	DCAB	
CCOC1CC(CNCc2ccnn2C)(N2CCOCC2)C1	195459912	XPXXDSDFHOPEAD-UHFFFAOYSA-N	308.426	0.780	0	40	DCAB	
Cc1oncc1C(=O)N1CC[C@H]2[C@H]1CC(=O)N2c1cncnc1	96081361	HTQZWVPSFIXGEX-QWHCGFSZSA-N	313.317	0.793	0	40	DCAB	
O=C(CCc1nnc2ccccn2c1=O)NCCc1ccncc1	96231684	KEGFXBKWFHPLIY-UHFFFAOYSA-N	323.356	0.776	0	40	DCAB	
NC[C@@H](NS(=O)(=O)c1cnn(Cc2ccccc2)c1)C1CC1	97229402	KQOJCVFURFKTTL-OAHLLOKOSA-N	320.418	0.947	0	40	DCAB	
Cc1cc(F)ccc1N1CCC[C@@H](NC(=O)Cn2cnnn2)C1	96409333	NOYHHVLRXLWABI-CYBMUJFWSA-N	318.356	0.906	0	40	DCAB	
CN(C)C(=O)CO[C@@H]1CN(Cc2ccoc2)Cc2ccnn2C1	247964812	GFDOCTPGAAIRTE-OAHLLOKOSA-N	318.377	0.965	0	40	DCAB	
O=S(=O)(N[C@@H](CO)Cc1ccccc1)N1C[C@H]2CC[C@H]1C2	249498925	HCJHKBKTJLPIJH-ZNMIVQPWSA-N	310.419	0.909	0	40	DCAB	
CCCS(=O)(=O)N1CCO[C@H](c2nccnc2NC)C1	257289270	PXWKVBNVEZHHHE-JTQLQIEISA-N	300.384	0.631	0	40	DCAB	
Cc1noc(C)c1C(=O)N1CCC(N2C(=O)COC2=O)CC1	253407611	WRGOFYYKKGDLPF-UHFFFAOYSA-N	307.306	0.875	0	40	DCAB	
CS(=O)(=O)N1CC[C@H](Cc2cnc(-c3cn[nH]c3)cn2)C1	257288403	PUAZQPHLJXGGHY-SNVBAGLBSA-N	307.379	0.691	0	40	DCAB	
CC1(c2[nH]ncc2C(N)=O)CCN(C(=O)Cn2cccn2)CC1	257330032	XMMQJUQZZZGOHW-UHFFFAOYSA-N	316.365	0.285	0	40	DCAB	
COCC(=O)N1CC[C@H](Cc2nccnc2-c2cn[nH]c2)C1	257343269	ZSGDUWGIBXSPJU-LLVKDONJSA-N	301.350	0.904	0	40	DCAB	
C[C@H](O)CN1CCN(S(=O)(=O)Cc2cccc(F)c2)CC1	85467240	HKWHGKKQZZCWQH-LBPRGKRZSA-N	316.398	0.654	0	40	DCAB	
CCCc1nnc(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@H]32)s1	575423100	OAXQYFYYWPBZCR-RNFRBKRXSA-N	318.449	0.351	0	40	DCAB	
COCc1nnc2n1CCN(Cc1cc(C)nn1C)[C@@H](C)C2	585096800	AVGJQXISLZPMOK-LBPRGKRZSA-N	304.398	0.913	0	40	DCAB	
CCN1C(=O)C[C@H](Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)C1=O	44828174	OWQIAKCWXCXJNP-KCJUWKMLSA-N	303.318	0.965	0	40	DCAB	
Cc1ccc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)s1	49336793	VSBKVZSMFFDVOU-UHFFFAOYSA-N	316.448	0.859	0	40	DCAB	
CNC(=O)C1CCN(C(=O)c2cnn(C)c2-n2cccc2)CC1	65449478	PMVRINJAIQUXMD-UHFFFAOYSA-N	315.377	0.809	0	40	DCAB	
Cc1nnc2sc(SCC(=O)N3CCCC3)nn2c1=O	4347037	UWPYRMFVSOQIDR-UHFFFAOYSA-N	311.392	0.569	0	40	DCAB	
COC(=O)CN1C(=O)/C(=C/c2cc(C)n(C)c2C)NC1=S	8334164	QKJFZJGLLBOJQQ-WDZFZDKYSA-N	307.375	0.873	0	40	DCAB	
O=C(O)[C@H](CO)NS(=O)(=O)c1ccccc1C(F)(F)F	20304872	KUQUFDWHYDXHCC-ZETCQYMHSA-N	313.253	0.429	0	40	DCAB	
CS(=O)(=O)NCCNCc1c[nH]nc1-c1cccs1	37241668	JAQMWRXMVBHONW-UHFFFAOYSA-N	300.409	0.777	0	40	DCAB	
CCN=c1cc(C)nc(N2CCN(CC3(O)CCC3)CC2)[nH]1	2087124853	FHTMZOPOWPSANT-UHFFFAOYSA-N	305.426	0.676	0	40	DCAB	
COCCN1CC2(CCC1=O)CCN(C(=O)c1cc[nH]n1)CC2	1565546260	XQLOAWWNYJMALT-UHFFFAOYSA-N	320.393	0.901	0	40	DCAB	
COC(=O)[C@H](CCCCN)NS(=O)(=O)c1ccccc1	1683753	SUUIFOWVBIVHPB-LBPRGKRZSA-N	300.380	0.636	0	40	DCAB	
CN(C)CCCNS(=O)(=O)c1ccc2c(c1)NC(=O)CO2	4601822	OIKVCLJPMCQXMP-UHFFFAOYSA-N	313.379	0.248	0	40	DCAB	
O=C(CNC(=O)c1ccccc1)NCCc1nnc2ccccn12	16491413	WZDJDJMCFKSZTE-UHFFFAOYSA-N	323.356	0.818	0	40	DCAB	
CC[C@H]1CN(C(=O)[C@@H](CC(C)C)NS(C)(=O)=O)CCO1	40512932	XBVZUGOCFSLXMD-NWDGAFQWSA-N	306.428	0.588	0	40	DCAB	
OCCN(CCO)c1ncnc2c1ncn2Cc1ccccc1	1665138	ZESQOPFONWMIQO-UHFFFAOYSA-N	313.361	0.666	0	40	DCAB	
CCC(NCc1ccc2c(c1)OCO2)=C1C(=O)NC(=O)NC1=O	101086246	ZIEDXZKNUDBEBO-UHFFFAOYSA-N	317.301	0.535	0	40	DCAB	
CC(=O)NCCNC(=O)c1ccc(S(=O)(=O)C(F)F)cc1	3359721	ULGFRPQQGLTCMA-UHFFFAOYSA-N	320.317	0.549	0	40	DCAB	
C[C@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)N1CCOCC1	41248201	FYBASFHEOCZWBX-JTQLQIEISA-N	306.318	0.392	0	40	DCAB	
COc1cc(/C=C/C(=O)N(C)CC(N)=O)cc2c1OCCO2	32931230	BVCWBICSNFLQAO-ONEGZZNKSA-N	306.318	0.423	0	40	DCAB	
CC[C@@H]1CN(Cc2nc(CCOC)no2)CCN1C[C@H](C)O	106906972	WGAMWMKEWXIOPE-QWHCGFSZSA-N	312.414	0.536	0	40	DCAB	
NS(=O)(=O)c1ccc(CCNC(=O)NCc2ccco2)cc1	44889780	QFNNEUMAVRFVIE-UHFFFAOYSA-N	323.374	0.969	0	40	DCAB	
COc1ncccc1CNC(=O)NCCN1C[C@H](C)O[C@@H](C)C1	44953753	NVAQNIJYRYKKIX-STQMWFEESA-N	322.409	0.999	0	40	DCAB	
COc1ncc(Cl)c(N[C@@H](C)C(=O)N2CCOCC2)n1	91476723	CXSNEYHCXWMHGZ-QMMMGPOBSA-N	300.746	0.798	0	40	DCAB	
Cc1cnn([C@H]2CCCN(C(=O)CCNS(C)(=O)=O)C2)c1	69454643	ZAZOJOCNTPNOJO-LBPRGKRZSA-N	314.411	0.294	0	40	DCAB	
CN(C)C(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1	4250132	KEESQWXZZFCZDP-UHFFFAOYSA-N	303.318	0.487	0	40	DCAB	
Cc1nc2n(n1)C[C@@H](NCCS(=O)(=O)c1ccccc1)CC2	69820346	NBNAEDXMGOOEOI-ZDUSSCGKSA-N	320.418	0.965	0	40	DCAB	
c1cnnc(N2CCC[C@@H]2CNCc2nnnn2C2CC2)c1	71859898	MDOBTLIBQNQLLM-GFCCVEGCSA-N	300.370	0.557	0	40	DCAB	
C[C@H]1COCCN1CCNc1cc(N2CCC[C@@H]2CO)ncn1	72276281	SGMXDLWMCRAGGB-UONOGXRCSA-N	321.425	0.570	0	40	DCAB	
Cc1nc(C)c(C(=O)Oc2cccc(C(=O)NCC(N)=O)c2)o1	95468955	MCAJBEXLQCYNHZ-UHFFFAOYSA-N	317.301	0.726	0	40	DCAB	
CN(C)c1ncccc1C(=O)N1CC[C@@H](N2CCOCC2)C1	89322854	IERJNQVRINLYMV-CYBMUJFWSA-N	304.394	0.694	0	40	DCAB	
C[C@@H](NCc1nnc2n1CCCC2)C(=O)NC(=O)NC(C)(C)C	89448407	DNYIVBQHQCQFPS-SNVBAGLBSA-N	322.413	0.717	0	40	DCAB	
CCOC(=O)[C@H]1CNC(=O)CC12CN(C(=O)OC(C)(C)C)C2	1535645841	NYRNMKMYKGCXJQ-SNVBAGLBSA-N	312.366	0.923	0	40	DCAB	
CCCCc1noc(C2CCN(C(=O)Cn3cnnn3)CC2)n1	46087472	GLBOWDQBJVFTOL-UHFFFAOYSA-N	319.369	0.805	0	40	DCAB	
NC(=O)c1ccnc(N2CCC[C@@H](CN3CCOCC3)C2)c1	96429484	ISTRPHWXJJVNMW-ZDUSSCGKSA-N	304.394	0.729	0	40	DCAB	
CC(C)c1nc(N(C)C)nc(N2CCC[C@H](c3nnn[nH]3)C2)n1	97234752	CILNSSFSQANUOA-JTQLQIEISA-N	317.401	0.958	0	40	DCAB	
O=C(NCc1cn2c(n1)CCCC2)N[C@@H]1CCc2ncnn2C1	264913291	QHSSJTQBYDXMIA-LLVKDONJSA-N	315.381	0.625	0	40	DCAB	
CCOC[C@H]1Cc2c(ncn2C)CN1C(=O)c1ccnn1C	585094587	CRLLLGQWPGSNQI-LLVKDONJSA-N	303.366	0.757	0	40	DCAB	
Cc1cnccc1CN1CCOC[C@](O)(CC(=O)N(C)C)C1	585279765	OMSSCYOXDODPCV-INIZCTEOSA-N	307.394	0.432	0	40	DCAB	
Cc1[nH]c2ccc(C(=O)N[C@@H]3COC[C@@H](O)[C@H]3O)cc2c1C	585284418	ICYRSVKGRJCSGZ-KFWWJZLASA-N	304.346	0.635	0	40	DCAB	
Cc1onc(-c2ccccc2)c1C(=O)N1CCO[C@H](C(N)=O)C1	50857505	OCLFHDCTUJZNOE-LBPRGKRZSA-N	315.329	0.976	0	40	DCAB	
COCCN1C[C@@H](C(=O)N2CCC(c3nc[nH]n3)CC2)CC1=O	82982762	HOCOCRVANAHDGG-LBPRGKRZSA-N	321.381	0.006	0	40	DCAB	
C[C@H]1CN(CNC(=O)NCN2C[C@@H](C)O[C@H](C)C2)C[C@@H](C)O1	17161571	JFODNBILTPTFKB-SYQHCUMBSA-N	314.430	0.419	0	40	DCAB	
COCCN[C@H]1CSC2(C1)CN(C(=O)C1=CC=NC(=O)C1)C2	2056223741	DBVIYIBTZAMWHF-GFCCVEGCSA-N	323.418	0.236	0	40	DCAB	
Cc1cc(=O)oc2cc(O[C@H]3SC[C@@H](O)[C@H](O)[C@H]3O)ccc12	59132282	JRHNIQQUVJOPQC-KAOXEZKKSA-N	324.354	0.636	0	40	DCAB	
CCn1cc(CN(C)C(=O)c2nn(C)cc2C(=O)O)c(C)n1	20319268	LSSFECKPILHKLB-UHFFFAOYSA-N	305.338	0.915	0	40	DCAB	
CC(C)N1CNc2c(c(=O)[nH]c(=O)n2Cc2cccnc2)C1	20573608	UGIZAMMOLFISFK-UHFFFAOYSA-N	301.350	0.573	0	40	DCAB	
Cc1cc(NC(=O)CN2CCC[C@@H]2Cn2cncn2)n(C)n1	69589576	XSWHYVGSJBORHP-GFCCVEGCSA-N	303.370	0.423	0	40	DCAB	
Cc1ccc(CCNC(=O)N[C@@H]2CC(=O)N(C3CC3)C2)cn1	89652221	QBMITJGCNCNWGV-CYBMUJFWSA-N	302.378	0.995	0	40	DCAB	
NC(=O)COc1ccc(NC(=O)CCSCC(N)=O)cc1	23100532	QRXHQGWVLWQTLS-UHFFFAOYSA-N	311.363	0.098	0	40	DCAB	
Cc1cc(CN2CCCN(c3cc(=O)n(C)c(=O)[nH]3)CC2)no1	24902969	ZRTONHJUGRMXHR-UHFFFAOYSA-N	319.365	0.082	0	40	DCAB	
CN(CC(=O)NC(C)(C)C)c1cc(N2CCC[C@H]2CO)ncn1	106905816	NCKGNHZVOTWDQV-LBPRGKRZSA-N	321.425	0.789	0	40	DCAB	
COc1cc2nc(CN(CCO)C3CC3)[nH]c(=O)c2cc1OC	58154703	JHFLOUGJNXZJSJ-UHFFFAOYSA-N	319.361	0.897	0	40	DCAB	
CCn1c(C)cc(C(=O)Cn2nc(C(N)=O)ccc2=O)c1C	58244716	XHIPPKXWAINKBB-UHFFFAOYSA-N	302.334	0.663	0	40	DCAB	
O=C(Cn1c(-c2ncccn2)noc1=O)NC1CCCCC1	58295159	BFPUMTOXEBWXID-UHFFFAOYSA-N	303.322	0.742	0	40	DCAB	
Cn1ccc(NC(=O)c2nc(S(C)(=O)=O)n3ccccc23)n1	58294275	AGTBTHIRQFTVLA-UHFFFAOYSA-N	319.346	0.724	0	40	DCAB	
CC(C)CN1CCO[C@H](CNC(=O)NCCn2ccnc2)C1	44966636	NYXKVHZAVJQFGI-CQSZACIVSA-N	309.414	0.539	0	40	DCAB	
C[C@H](C(=O)NCc1cnn(-c2ccccc2)c1)S(C)(=O)=O	44936422	SXYUZPCDMSZLNA-LLVKDONJSA-N	307.375	0.922	0	40	DCAB	
O=C(NC[C@H]1CCS(=O)(=O)C1)c1n[nH]c(=O)c2ccccc12	44907916	USORVKZCJQHBAH-SECBINFHSA-N	321.358	0.088	0	40	DCAB	
CN(C)S(=O)(=O)N[C@@H]1CCCN(C(=O)c2ccccc2)C1	58304570	HYAHBAKDCOXRGT-CYBMUJFWSA-N	311.407	0.687	0	40	DCAB	
COc1ccc2c(C)c(CC(=O)NC[C@@H](O)CO)c(=O)oc2c1	12895288	JWVFENMGYRGEDK-SNVBAGLBSA-N	321.329	0.122	0	40	DCAB	biogenic
O=C(O)c1cc(S(=O)(=O)NCCN2CCCC2)ccc1F	13093524	FNWHTFGBUJAJQE-UHFFFAOYSA-N	316.354	0.898	0	40	DCAB	
COC(=O)c1nnn(-c2cc(OC)cc(OC)c2)c1C(=O)OC	4315802	RJDGHUTZZZURBM-UHFFFAOYSA-N	321.289	0.858	0	40	DCAB	
NC(=O)Nc1ccc(C(=O)OCC(=O)N2CCCC2=O)cc1	5860967	JXVDVLVTBGUDLJ-UHFFFAOYSA-N	305.290	0.483	0	40	DCAB	
CC[C@H](O)CN1CCN(C(=O)CCc2c(C)nn(C)c2C)CC1	71881080	FKJJOTGOBIERCU-HNNXBMFYSA-N	322.453	0.885	0	40	DCAB	
O=C(CCNc1ncccn1)N1CCC(N2CCNC2=O)CC1	71819984	PFFUAUQJTALKAD-UHFFFAOYSA-N	318.381	0.295	0	40	DCAB	
CN(C)[C@H]1CCN(c2cc(N3CC[C@@H](N(C)C)C3)ncn2)C1	97096765	BYEICLBYRVDPPU-OKILXGFUSA-N	304.442	0.757	0	40	DCAB	
C[C@H]1CN(C(=O)CCC(F)(F)F)CCN1S(C)(=O)=O	95989042	RRHDNZLVWLEJBI-QMMMGPOBSA-N	302.318	0.821	0	40	DCAB	
Cc1noc([C@@H]2CCCN(C(=O)[C@H](C)NS(C)(=O)=O)C2)n1	95955366	DSCZCODDMATLSJ-WCBMZHEXSA-N	316.383	0.022	0	40	DCAB	
CC(C)N1CCC[C@H](N2CCCN(CC(=O)N(C)C)CC2)C1=O	79014039	COKIHKVDFGTLAO-HNNXBMFYSA-N	324.469	0.482	0	40	DCAB	
C[C@@H](O)CNC(=O)c1nc(COc2ccc3c(c2)OCO3)no1	32104256	QZMVPSCSQHZFBF-MRVPVSSYSA-N	321.289	0.488	0	40	DCAB	
O=C(NCCN1CCOCC1)c1cccc(N2CCCC2=O)c1	36140851	LNOFLVBLUDPXRU-UHFFFAOYSA-N	317.389	0.875	0	40	DCAB	
NS(=O)(=O)c1cc(C(=O)O)ccc1NC[C@@H]1CCCO1	217404350	ICQWLAAJBBOXCC-VIFPVBQESA-N	300.336	0.623	0	40	DCAB	
CCN1C(=O)c2ccc(C(=O)N[C@@H]3C[C@@H]3C)cc2S1(=O)=O	72094988	ZYMORFICCZODQH-GZMMTYOYSA-N	308.359	0.989	0	40	DCAB	
O=C(NC[C@H]1OC[C@@H](NCc2cccnc2)[C@@H]1O)C1CCCC1	77264067	IUIZLBQOMKZLRS-OAGGEKHMSA-N	319.405	0.606	0	40	DCAB	biogenic,in-vitro
CCC(=O)Nc1nnc(S(=O)(=O)NCCCN(C)C)s1	224472321	YSCBGQGZYKWDPN-UHFFFAOYSA-N	321.428	0.117	0	40	DCAB	
Cc1ccc(S(=O)(=O)NC[C@@H]2CC[C@@H](C(N)=O)O2)cc1F	131485337	CTHDBFLQUPSCSY-CABZTGNLSA-N	316.354	0.445	0	40	DCAB	
NS(=O)(=O)[C@H]1CCN(C(=O)NC[C@@H]2C[C@H]2c2ccccc2)C1	569192390	KTAUHFWRNRGDCC-IHRRRGAJSA-N	323.418	0.863	0	40	DCAB	
COC(=O)[C@H](NCc1cncc(Br)c1)[C@@H](C)O	191963678	FWTAILZKQMDYQP-GMSGAONNSA-N	303.156	0.856	0	40	DCAB	
O=S(=O)(NCCn1nccn1)c1ccc2c(c1)OCCO2	238809797	AAMLPOYASNVUPQ-UHFFFAOYSA-N	310.335	0.028	0	40	DCAB	
CN(C)C[C@]1(O)[C@@H](O)C[C@H](N(C)C(=O)OC(C)(C)C)C[C@H]1O	257288056	PSPURZUGBKZUEC-DEJZVVOUSA-N	318.414	0.030	0	40	DCAB	
O=S(=O)(C1CCCC1)N1CC[C@@](O)(CN2CCCC2)C1	257332161	XVZUECPBDBLTMP-CQSZACIVSA-N	302.440	0.791	0	40	DCAB	
Cc1ncc(C(=O)N2CCO[C@@H](c3nccnc3N)C2)c(C)n1	257220692	DLSUUVOZZVEXHX-GFCCVEGCSA-N	314.349	0.679	0	40	DCAB	
Cn1ccc(C(=O)N2C[C@@H](O)[C@H](Oc3cccc(F)c3)C2)n1	257318751	VPFHYGXUKFMYCJ-ZIAGYGMSSA-N	305.309	0.824	0	40	DCAB	
Cc1nc(O)cc([C@H]2COCCN2C(=O)c2nccn2C)n1	257219943	DIYBTVVRZANRGS-LLVKDONJSA-N	303.322	0.438	0	40	DCAB	
Cn1nccc1C(=O)NC[C@]1(O)CCCN(c2ccccn2)C1	257210391	BUKPDAMYLMMMGQ-MRXNPFEDSA-N	315.377	0.576	0	40	DCAB	
CNC(=O)[C@H]1CN(Cc2cccc(C)n2)CCN(C(C)=O)C1	257238770	HMLZAINGIWGREK-AWEZNQCLSA-N	304.394	0.416	0	40	DCAB	
CNC(=O)C[C@H]1CN(C(=O)c2cnc(C)nc2C)C[C@@H]1OC	585277112	KCPDYCDIRADEJK-AAEUAGOBSA-N	306.366	0.317	0	40	DCAB	
COC[C@@]1(CC(N)=O)CN(C(=O)/C=C/c2ccccc2)CCO1	585277602	NKIJUAHYLDYKPD-IWAYRVGRSA-N	318.373	0.819	0	40	DCAB	
NC(=O)c1ccc(C(=O)NC[C@@H]2CCS(=O)(=O)C2)s1	65552502	BZVIKKGYAFQVBA-ZETCQYMHSA-N	302.377	0.012	0	40	DCAB	
O=S(=O)(c1cccs1)N1CCN(C[C@H](O)C2CC2)CC1	85466988	LCQDTENRUHGVGS-LBPRGKRZSA-N	316.448	0.825	0	40	DCAB	
NC1=C(C(=O)N2CCOCC2)C(=S)Nc2ccccc2N1	5673295	JWRJHSHSENHWES-UHFFFAOYSA-N	304.375	0.881	0	40	DCAB	
CC(C)N1C[C@@]2(CCN(C(=O)c3ccnn3C)C2)COCC1=O	2037985122	YHDVUGAHQAKZBC-INIZCTEOSA-N	320.393	0.520	0	40	DCAB	
Cc1sc(C(=O)O)cc1S(=O)(=O)NC1COCCOC1	381106326	DCFWCKBBFLYCDW-UHFFFAOYSA-N	321.376	0.448	0	40	DCAB	
COC[C@H]1Cn2nnc(C)c2CN1C(=O)CCc1cncnc1	1565544309	HWOLWXJINDVXKK-CYBMUJFWSA-N	316.365	0.367	0	40	DCAB	
CN(C)C(=O)[C@H]1CCC2(CCN(C(=O)[C@H]3CCOC3)CC2)O1	1565556103	XALPEKSYUUGTHH-QWHCGFSZSA-N	310.394	0.651	0	40	DCAB	
O=C(NCC1CC1)[C@@H]1C[C@]12CCN(C(=O)[C@@H]1[C@H]3COC[C@H]31)C2	1565548459	DHYXRGWDWAQPAG-TVRNETQVSA-N	304.390	0.644	0	40	DCAB	
C[C@@H]1CN(C(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)C[C@@H](C)O1	4249747	BWASVLGGYDPHQL-HTQZYQBOSA-N	323.378	0.374	0	40	DCAB	
O=C(NCCCO)c1ncn2c1CC[C@@H](C(=O)NC1CCC1)C2	2055718052	YHGRWSWQJGMAGV-LLVKDONJSA-N	320.393	0.226	0	40	DCAB	
COc1nc(CNC(=O)/C=C/c2ccco2)nc(N(C)C)n1	575606717	LCSHELKBQKCJFI-VOTSOKGWSA-N	303.322	0.869	0	40	DCAB	
C[C@H](NC(=O)CCn1c(O)nc2ccccc2c1=O)C(=O)O	8996046	VQRQBKYESYFJRF-QMMMGPOBSA-N	305.290	0.082	0	40	DCAB	biogenic
CCNC(=O)NC(=O)COC(=O)[C@H]1COc2ccccc2O1	6055289	DBUHEEPJOIKSEP-LLVKDONJSA-N	308.290	0.215	0	40	DCAB	
NC(=O)Cc1ccc(OCc2noc(C(=O)NC3CC3)n2)cc1	20717445	MZMDZCBBHGQJPL-UHFFFAOYSA-N	316.317	0.569	0	40	DCAB	
Cc1sc(C(N)=O)cc1S(=O)(=O)NC[C@H]1CCCO1	6679972	RZWBLDPIFFHHDY-MRVPVSSYSA-N	304.393	0.613	0	40	DCAB	
O=C(CCn1cccn1)NC[C@H]([C@@H]1CCOC1)N1CCOCC1	46050191	YOMVFOJEAGJXQS-HUUCEWRRSA-N	322.409	0.127	0	40	DCAB	
CC(C)CNC(=O)COC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O	102140452	LPJVIYZOTADVHY-TXEJJXNPSA-N	324.377	0.477	0	40	DCAB	
CN1N=C(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)CCC1=O	32836822	NGYNFVYARGPPAB-ZDUSSCGKSA-N	314.345	0.033	0	40	DCAB	
O=C(OCC(=O)c1ccc2[nH]c(=O)[nH]c2c1)C1=COCCO1	9885138	RXKJGCQFIUSYFO-UHFFFAOYSA-N	304.258	0.470	0	40	DCAB	
Cc1nnc(SCC(=O)N[C@H]2CCCCNC2=O)s1	42151997	HMQVYNGMQKWTCL-QMMMGPOBSA-N	300.409	0.724	0	40	DCAB	
CC(C)(O)CN1CCN(C(=O)c2cccc(NC(N)=O)c2)CC1	106402280	XPRYBIXWDIHLFI-UHFFFAOYSA-N	320.393	0.706	0	40	DCAB	
COC(=O)C[C@H]1C(=O)NCCN1C(=O)CCCc1cccs1	25021144	JOIFTFFQDQUUPB-LBPRGKRZSA-N	324.402	0.961	0	40	DCAB	
COc1ccccc1N1CCN(c2snnc2C(N)=O)CC1	1417120	NPFPJMDIZRWMAX-UHFFFAOYSA-N	319.390	0.972	0	40	DCAB	
c1ccc(-c2nnn(CN3CCN(c4ncccn4)CC3)n2)cc1	57522375	VRZGADZCKSRQME-UHFFFAOYSA-N	322.376	0.910	0	40	DCAB	
O=C(c1ccccc1)N1CCC(N2CCN(CCO)CC2)CC1	22031812	PIKQPNRLNXZXTG-UHFFFAOYSA-N	317.433	0.901	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CCCN(C(=O)[C@@H](N)c2ccccc2)C1	37811543	MZIMITCXMMJJKL-OLZOCXBDSA-N	311.407	0.227	0	40	DCAB	
C[C@H]1CN(CC(=O)N2CCN(c3ncccn3)CC2)[C@@H](C)CO1	27647445	JNQIWOPHFMZZIY-KBPBESRZSA-N	319.409	0.234	0	40	DCAB	
C[C@@H](OCC(F)(F)F)C(=O)N1CCN(S(C)(=O)=O)CC1	44939360	QKYROPOHLVRHEA-MRVPVSSYSA-N	318.317	0.058	0	40	DCAB	
Cc1c(C(=O)NC[C@@H]([C@H]2CCOC2)N2CCOCC2)cnn1C	44911377	BQAPPMPZAQYJIW-ZFWWWQNUSA-N	322.409	0.196	0	40	DCAB	
O=C(CNC(=O)c1ccco1)OCC(=O)N1CCCCCC1	3331001	UIPBTTCCOHYYGX-UHFFFAOYSA-N	308.334	0.955	0	40	DCAB	
CS(=O)(=O)N1CCCN(C(=O)Cc2ccsc2)CC1	24777423	HZFZQHGALLTEKS-UHFFFAOYSA-N	302.421	0.785	0	40	DCAB	
CC[C@@H](O)CN1CCN(C(=O)c2ccnc(N(C)C)c2)CC1	70007071	DJADMYTUIGLAFZ-CQSZACIVSA-N	306.410	0.676	0	40	DCAB	
COc1ccccc1NC(=O)COC(=O)c1nccnc1N	3525720	CQCMDAWWIWVJDH-UHFFFAOYSA-N	302.290	0.863	0	40	DCAB	
CC[C@H](C)[C@H](NC(N)=O)C(=O)NCC(=O)OCc1ccccc1	5295709	AXRTXSLLBAMENN-FZMZJTMJSA-N	321.377	0.929	0	40	DCAB	
Cc1cc(C)c(CNC(=O)CN(C)c2cnccn2)c(=O)[nH]1	65462998	SXTLXLMBZOKFMZ-UHFFFAOYSA-N	301.350	0.534	0	40	DCAB	
CC(=O)N1CCN(CCNC(=O)Nc2cc(C)nn2C)CC1	65452934	YMFUIHLJVTYRKQ-UHFFFAOYSA-N	308.386	0.014	0	40	DCAB	
NC(=O)CN1C(=O)N[C@@]2(CCSc3ccc(F)cc32)C1=O	7716048	VJLHNSZTFZSBOU-CYBMUJFWSA-N	309.322	0.554	0	40	DCAB	
O=C1CN(C(=O)CCCc2nc(-c3ccco3)no2)CCN1	19745910	ZAQNRHDWESJTOF-UHFFFAOYSA-N	304.306	0.611	0	40	DCAB	
O=c1cc(CN2CCC[C@@H]2Cn2cncn2)nc2ccccn12	71875138	WCKDHAPJLYJBIK-CQSZACIVSA-N	310.361	0.951	0	40	DCAB	
C[C@@H](O)CN1CCN(C(=O)Cc2ccc3c(c2)OCCO3)CC1	71871013	LEWSXQQCWLPAEY-CYBMUJFWSA-N	320.389	0.525	0	40	DCAB	
O=C(c1ccn(-c2ccccc2)n1)N1CCN(CCO)CC1	75572397	DPEBMUUGDKSYFD-UHFFFAOYSA-N	300.362	0.622	0	40	DCAB	
Cc1cc(-n2c(C)cc(C(=O)NCc3n[nH]c(=O)[nH]3)c2C)no1	79016000	SMFCLYLIMKJJLE-UHFFFAOYSA-N	316.321	0.732	0	40	DCAB	
Cc1ccc2nc(C(=O)N3CCO[C@@](C)(C(N)=O)C3)cn2c1	72379877	UTOGVVPUYJXLNW-OAHLLOKOSA-N	302.334	0.359	0	40	DCAB	
CS(=O)(=O)c1c[nH]nc1[C@@H]1CCCN(c2ncccn2)C1	72380901	QXNMRVWMTUSALP-SNVBAGLBSA-N	307.379	0.987	0	40	DCAB	
Cc1ccc2nc(=O)c(C(=O)NC[C@@H]3CCCO3)c(O)n2c1	226821930	SDUVNYANSBIDPP-JTQLQIEISA-N	303.318	0.617	0	40	DCAB	
NS(=O)(=O)C[C@@H]1CCCN1C(=O)c1cccc(C(=O)O)c1	566796526	HWVUUZUJHBYUBJ-NSHDSACASA-N	312.347	0.278	0	40	DCAB	
O=C(c1ccc[nH]1)N1C[C@@H]2OCCN(C[C@@H]3CCCO3)[C@@H]2C1	96246479	JUCYJJQSSZUCPQ-CFVMTHIKSA-N	305.378	0.719	0	40	DCAB	
CCS(=O)(=O)N1CCc2c(nnn2CC2CC2)[C@H]1COC	96060577	IDPAOAFPTYIQBX-GFCCVEGCSA-N	314.411	0.583	0	40	DCAB	
Cc1ccccc1C(=O)N1CC[C@@](O)(CN2CCOCC2)C1	257334692	YGZVYBPETJJDDK-QGZVFWFLSA-N	304.390	0.904	0	40	DCAB	
O=C(CN1CCOCC1)N1CCC[C@H](c2ccnc(O)n2)C1	257268744	MMZNVIOSIGTHHW-LBPRGKRZSA-N	306.366	0.220	0	40	DCAB	
CN1CCN(C[C@]2(O)CCN(C(=O)c3ccccc3F)C2)CC1	257334943	YHYNPFSZQMJUGK-QGZVFWFLSA-N	321.396	0.650	0	40	DCAB	
COCCN1CCN(C(=O)c2ccc(-n3cccn3)nc2)CC1	257298908	RNUGIQCRFXQAQP-UHFFFAOYSA-N	315.377	0.672	0	40	DCAB	
NC1(C(=O)N2CCOC[C@H](Cc3ccncn3)C2)CCCC1	257337107	YRKORMIVGWOCQU-CYBMUJFWSA-N	304.394	0.766	0	40	DCAB	
C[C@H](C(=O)O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1	51658885	NMMLFPDQJLFHOZ-SNVBAGLBSA-N	316.354	0.605	0	40	DCAB	
O[C@H]1[C@H](NCc2cccnc2)[C@H]2CO[C@H](O2)[C@@H]1n1ccnc1	952844907	SCBNAPCEARDTEE-ARILJUKYSA-N	302.334	0.094	0	40	DCAB	biogenic,in-vitro
COc1ccccc1N1C(=O)C[C@@H](SC[C@H](N)C(=O)O)C1=O	16899795	FADSONIQLNPMBX-GZMMTYOYSA-N	324.358	0.472	0	40	DCAB	
COC(=O)[C@@H]1NN=C2C(=O)N(c3ccc(C)cc3C)C(=O)[C@@H]21	4380294	GULFTNZDMJNZDZ-CMPLNLGQSA-N	301.302	0.294	0	40	DCAB	
CC(C)OC(=O)c1nnn(-c2nonc2N)c1CN1CCCC1	52360	XNCXTZBIMKUYBH-UHFFFAOYSA-N	321.341	0.394	0	40	DCAB	
O=C(NC[C@@H]([C@H]1CCOC1)N1CCOCC1)Nc1ccccn1	45536680	BHWYUCRGXJFAEW-KBPBESRZSA-N	320.393	0.940	0	40	DCAB	
COCCNC(=O)CSc1nc(=O)n2cc(C)ccc2n1	4503712	LVXMNSROAWFYLM-UHFFFAOYSA-N	308.363	0.253	0	40	DCAB	
C[C@@H](Cn1cccn1)C(=O)N1CCC(n2cc(CO)nn2)CC1	23505202	YIXSTWYQACYXHJ-LBPRGKRZSA-N	318.381	0.467	0	40	DCAB	
COc1ccc(C(=O)NC(=S)Nc2nnn(C)n2)c(OC)c1	57316665	HBCZKGIHXBPGKU-UHFFFAOYSA-N	322.350	0.354	0	40	DCAB	
O=C(CN1[C@H]2CC[C@H]1CC(O)(c1ccco1)C2)N1CCOCC1	100127742	CATFUYOYOMBTQI-KBPBESRZSA-N	320.389	0.953	0	40	DCAB	
CCn1ncc(CN2CCN(C(=O)c3ccnn3C)CC2)c1C	22239212	MBHKOETYEPDVQX-UHFFFAOYSA-N	316.409	0.903	0	40	DCAB	
Cc1nc(C)c(CC(=O)NCc2ccc(C(N)=O)cc2)c(=O)[nH]1	44934057	QIGKVBAOQMTMMJ-UHFFFAOYSA-N	314.345	0.345	0	40	DCAB	
C[C@@H](NC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C)C1CC1	12818357	WNYARPPWMKWLFU-MRVPVSSYSA-N	302.334	0.161	0	40	DCAB	
NC(=O)COc1ccc(CNC[C@@H]2CN(C3CC3)CCO2)cc1	69590091	SLWRQFIQVTTZIY-MRXNPFEDSA-N	319.405	0.504	0	40	DCAB	
NC(=O)CN(CC(N)=O)Cc1cc(F)ccc1Br	69527655	KLYNHIPUUTTZKE-UHFFFAOYSA-N	318.146	0.361	0	40	DCAB	
C[C@@H]1CCN(C(=O)CN2C(=O)C(=O)N(C)C2=O)[C@H]2CCCC[C@@H]21	69926985	AXWTVVDLZAPLKR-UTUOFQBUSA-N	321.377	0.834	0	40	DCAB	
C[C@@H](Sc1nc(N)nc(N)n1)C(=O)NCc1cccs1	8750009	WYJXCKFOKHWFCW-ZCFIWIBFSA-N	310.408	0.895	0	40	DCAB	
O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2CCc1ccc(F)cc1	9341312	UKYNTADNGSLVPI-NWDGAFQWSA-N	314.407	0.724	0	40	DCAB	
CCCc1nc(CN2CCC[C@@H]([C@@]3(C)NC(=O)NC3=O)C2)no1	72300773	MNNRTRZWZZYFDQ-MEBBXXQBSA-N	321.381	0.832	0	40	DCAB	
CC(CO)(CO)NC(=O)[C@@H]1CCCN(Cc2ccccc2)C1	97373268	BHBQKWSZBAXXRW-OAHLLOKOSA-N	306.406	0.758	0	40	DCAB	
CC(=O)Nc1ccc(NC(=O)CCn2ccc(=O)[nH]c2=O)cc1	28296043	SVGGWOQSRUZKPG-UHFFFAOYSA-N	316.317	0.524	0	40	DCAB	
NC(=O)c1cc([C@@H]2CCCN(C(=O)C[C@H]3CCCO3)C2)n[nH]1	78901593	LLCISYMEXAOGHX-GHMZBOCLSA-N	306.366	0.784	0	40	DCAB	
Cc1csc(NC(=O)Cn2nnn(-c3cccs3)c2=O)n1	9954518	XQMHQJKHMLQUJD-UHFFFAOYSA-N	322.375	0.894	0	40	DCAB	
Cc1cc(S(=O)(=O)NC[C@](C)(O)CN(C)C)c(F)cc1F	89570471	ZVVCKQRANAHTRO-ZDUSSCGKSA-N	322.377	0.864	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CN(C(=O)C2=CCCC2)Cc2cncn21	306134177	NFEGZRKYPRQBHB-CYBMUJFWSA-N	324.406	0.426	0	40	DCAB	
Cc1occc1C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O	32109913	PDAOKCWWODOTAA-LNLATYFQSA-N	324.358	0.833	0	40	DCAB	
Cn1nnc(COc2ccccc2S(=O)(=O)NCC2CC2)n1	521397042	RRIFYURRNMVQET-UHFFFAOYSA-N	323.378	0.477	0	40	DCAB	
O=C(Cn1cc(COc2ccccc2F)nn1)N1CCOCC1	227162731	LTVLQNNJWANEAT-UHFFFAOYSA-N	320.324	0.855	0	40	DCAB	
CNC(=O)C[C@@H]1CO[C@@H]2CN(Cc3ccc4c(c3)OCO4)C[C@H]12	96216427	IKKFFCZTVDCZII-XJKCOSOUSA-N	318.373	0.998	0	40	DCAB	
Cn1cc(CN2CC3(CCN(S(=O)(=O)C4CC4)C3)C2)cn1	96202620	SJOJJOPIPUOOIF-UHFFFAOYSA-N	310.423	0.420	0	40	DCAB	
CC(C)NC(=O)c1cn2c(n1)[C@@H](C)N(S(C)(=O)=O)CC2	248014293	SIUGJCHGDIBSFK-SECBINFHSA-N	300.384	0.358	0	40	DCAB	
Cc1ccc(CN2C[C@@H](O)[C@H](NC(=O)c3c[nH]cn3)C2)s1	257252978	JXBJNFRUFHSCPK-CHWSQXEVSA-N	306.391	0.755	0	40	DCAB	
CCCn1cc(Cl)c(C(=O)N2C[C@@H](O)[C@H](N(C)C)C2)n1	257254195	KCDGPPHUHOTYQU-GHMZBOCLSA-N	300.790	0.693	0	40	DCAB	
Cc1cc(O)nc([C@H]2CN(C(=O)c3nccn3C)CCO2)n1	257248624	JEMVRBMIFJUAEJ-SNVBAGLBSA-N	303.322	0.438	0	40	DCAB	
COc1ccc([C@H]2CN(S(=O)(=O)N(C)C)CCN2C)cc1	257306877	SWJIKBGLCGRSHJ-CQSZACIVSA-N	313.423	0.790	0	40	DCAB	
O=C(Cc1ccc(-n2cccc2)cc1)N[C@@H]1COC[C@@H](O)[C@H]1O	585286329	WKOBMFAUVQMAQJ-INMHGKMJSA-N	316.357	0.257	0	40	DCAB	
COc1nn(C)cc1CNC(=O)[C@@H]1NCCOc2ccccc21	1579329014	MOOGRCSFCWEPAC-CQSZACIVSA-N	316.361	0.768	0	40	DCAB	
Cc1nc(CCC(N)=O)cc([C@H]2CCCN2C(=O)CN(C)C)n1	72367053	CXXUXEAMMKFQGZ-CQSZACIVSA-N	319.409	0.428	0	40	DCAB	
NC(=O)COc1cccc(C(=O)NC[C@@H]2CCCC[C@H]2O)c1	77162073	BQQLTLZBSCLZCS-GXTWGEPZSA-N	306.362	0.832	0	40	DCAB	
CCc1nc2ccccc2n1CC(=O)N[C@H]1CCS(=O)(=O)C1	5265919	NFEBRIMDMWDCDI-NSHDSACASA-N	321.402	0.902	0	40	DCAB	
C[C@@H](Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C)C1CCCC1	17420210	COJKSMKEXMWARA-SECBINFHSA-N	306.366	0.928	0	40	DCAB	
COc1ccc(Cn2nnnc2CN2CCN(C)CC2)cc1	19590080	KPQVSVUDKBPGPO-UHFFFAOYSA-N	302.382	0.477	0	40	DCAB	
CCc1noc(C)c1C(=O)N1CC(C(=O)N2CCN(C)CC2)C1	19748673	ZONZRSDCLTUJDP-UHFFFAOYSA-N	320.393	0.391	0	40	DCAB	
O=C(O[C@H]1CCOC1=O)c1cccnc1S[C@H]1CCOC1=O	6012551	CUZYBWCXMIFJOX-UWVGGRQHSA-N	323.326	0.962	0	40	DCAB	
O=C1c2ccccc2C(=O)N1CCS(=O)(=O)N1CCCC1	8923490	CYSRYRWCDORXKT-UHFFFAOYSA-N	308.359	0.708	0	40	DCAB	
c1cnc(N2CCN(c3ccc(-n4cccn4)nn3)CC2)nc1	1888869932	LUIZFSOEALWEOW-UHFFFAOYSA-N	308.349	0.779	0	40	DCAB	
COc1cc(OC)nc(N2CCC[C@@H](NC(=O)C3CC3)C2)n1	1889082761	QYBHIMYUBMUXOI-LLVKDONJSA-N	306.366	0.989	0	40	DCAB	
Cn1cc(C(=O)NC[C@@](C)(O)c2ccc3c(c2)OCO3)nn1	206703983	GIIWWWJDYTWFGR-CQSZACIVSA-N	304.306	0.181	0	40	DCAB	
Cc1nc(CN2CCN(c3ccc(=O)n(C(C)C)n3)CC2)no1	2298029633	CNLPCFUPWBWYHS-UHFFFAOYSA-N	318.381	0.838	0	40	DCAB	
O=C1O[C@H](C(=O)N[C@H]2CCS(=O)(=O)C2)Cc2ccccc21	40467989	YUOXVMJLKQPSFV-JQWIXIFHSA-N	309.343	0.071	0	40	DCAB	
COCCCNC(=O)C[C@H]1NC(=O)c2ccccc2NC1=O	36594852	JQUNYMDCZQTAIL-GFCCVEGCSA-N	305.334	0.280	0	40	DCAB	
Cn1c(=O)[nH]c(O)c([C@H]2NCCc3c2[nH]c2ccccc32)c1=O	20412353	WXNNBDUPPXJWHN-CYBMUJFWSA-N	312.329	0.496	0	40	DCAB	biogenic
CS(=O)(=O)N1CCC[C@H](C(=O)NCCc2cccnc2)C1	40522361	NQYJLTBUWBNGQD-ZDUSSCGKSA-N	311.407	0.412	0	40	DCAB	
Cn1cc(C(=O)O)c(C(=O)Nc2ccc(-n3cncn3)cc2)n1	20616239	YAVJVYZAHFSGNR-UHFFFAOYSA-N	312.289	0.951	0	40	DCAB	
COC[C@H](NCc1cnc(N2CCN(C)CC2)nc1)C(C)C	89791403	JMVITQDTCCNBGJ-HNNXBMFYSA-N	307.442	0.989	0	40	DCAB	
CCS(=O)(=O)N1CCOC[C@@]2(C[C@@H](CN(C)C)CO2)C1	107738605	LTSKRXLKDNVJON-QWHCGFSZSA-N	306.428	0.005	0	40	DCAB	
Cc1nc2nc(N)nn2c(C)c1CC(=O)N1CCOC[C@H]1C	47508670	JDJHMGKWOQWUKA-MRVPVSSYSA-N	304.354	0.113	0	40	DCAB	
O=C(O)[C@@H]1CN(C(=O)c2ccc(Br)cn2)CCO1	61860669	JHPCVZFMKPWJQJ-VIFPVBQESA-N	315.123	0.770	0	40	DCAB	
CCS(=O)(=O)N1CC[C@@]2(C[C@@H](Nc3cnccn3)CO2)C1	107226467	NRFZSXYAVWJGOB-DGCLKSJQSA-N	312.395	0.472	0	40	DCAB	
CN(CC(=O)Nc1cccc(F)c1)C(=O)CCn1cncn1	24678712	KGWUVGBYZCSYNZ-UHFFFAOYSA-N	305.313	0.904	0	40	DCAB	
CS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2C(=O)Cc1cccs1	107199587	JEJCDBGAQRNBSV-NEPJUHHUSA-N	314.432	0.925	0	40	DCAB	
O=C1COc2cc(C(=O)NCCNc3ncccn3)ccc2N1	47992712	ZSDHKAQLZRSLJE-UHFFFAOYSA-N	313.317	0.649	0	40	DCAB	
C[C@H](C(=O)NCc1cccnc1-n1cccn1)S(C)(=O)=O	48115157	KVSKKINFBCJZIJ-SNVBAGLBSA-N	308.363	0.317	0	40	DCAB	
Cc1nn(C)c(N2CCOCC2)c1CNCC(C)(C)N(C)C	58407405	CTTDCDRSLDCKIN-UHFFFAOYSA-N	309.458	0.995	0	40	DCAB	
CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc(=O)[nH]n1	8294765	FILVPCRRPQOYQB-UHFFFAOYSA-N	304.281	0.620	0	40	DCAB	
CCCn1c(N)c(C(=O)CN(CC)C2CC2)c(=O)n(C)c1=O	29912627	FJMAWRSYQOIEJI-UHFFFAOYSA-N	308.382	0.206	0	40	DCAB	
O=C(O)[C@@H]1CCCN1C(=O)CCn1cnc2ccccc2c1=O	8519817	GHCJCSDJSUYLHP-ZDUSSCGKSA-N	315.329	0.862	0	40	DCAB	
CN(C)CCNC(=O)C(=O)Nc1cccc(Cn2cccn2)c1	69703496	KSCFQNQMSQUUPS-UHFFFAOYSA-N	315.377	0.548	0	40	DCAB	
C[C@H](NC(=O)CN1CCC[C@H]([C@@]2(C)NC(=O)NC2=O)C1)C1CC1	72300790	MISFJFNXPIYAGY-KNHMANMVSA-N	322.409	0.211	0	40	DCAB	
O=C(O)[C@H]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])c2ccccc21	97325381	IDZYYSUVNKDODE-UHFFFAOYSA-N	362.363	2.362	0	40	DCAB	
CNC(=O)CN1CCN(C(=O)[C@@H](C)Oc2ccc(C)cc2)CC1	78361476	OSFMKBWMNFKDFX-CQSZACIVSA-N	319.405	0.653	0	40	DCAB	
COC(=O)CCNC(=O)COc1cnn(C)c1C(F)(F)F	521394953	FFJMGYKNWQVYHN-UHFFFAOYSA-N	309.244	0.497	0	40	DCAB	
COc1cccc(N2Cc3nn(CC(C)=O)c(=O)n3C2=O)c1	1547201283	WJBIHQJZOYBVBS-UHFFFAOYSA-N	302.290	0.631	0	40	DCAB	
C[C@@H](Cn1ncc2ccccc2c1=O)NC(=O)[C@H]1CCCN1	182879343	XROQPQDGNIZRJZ-SMDDNHRTSA-N	300.362	0.653	0	40	DCAB	
Cn1ccnc1-c1nccnc1C[C@H]1CCN(S(C)(=O)=O)C1	257248148	JCHZQMKKIQBNJK-LLVKDONJSA-N	321.406	0.701	0	40	DCAB	
CNC(=O)[C@@]1(C)CN(C(=O)CCc2nnc(C(C)C)o2)CCO1	257252963	JWXMVBPTVONIMP-OAHLLOKOSA-N	324.381	0.489	0	40	DCAB	
CC1(C)NC(=O)N(CC(=O)N2CC[C@@H](c3ccn[nH]3)C2)C1=O	257310688	UGCZMIYFKUYDJF-SECBINFHSA-N	305.338	0.056	0	40	DCAB	
O=C(N=c1[nH]c2ccccc2[nH]1)c1ccc(-n2cncn2)nn1	96097850	BTNDQTJVDRDYLY-UHFFFAOYSA-N	306.289	0.608	0	40	DCAB	
CN(C)c1ccnc(CNC(=O)CNC(=O)c2ccccc2)n1	96121021	BKWYGEXLSPPLIT-UHFFFAOYSA-N	313.361	0.589	0	40	DCAB	
CCOc1ccc(CN2C[C@H](CC(N)=O)[C@@H](OC)C2)cc1CO	585276694	COVJQNCBQGSTLA-BBRMVZONSA-N	322.405	0.900	0	40	DCAB	
CN(Cc1cnn(C2CCCC2)c1)C[C@@H]1COC[C@@H](O)[C@H]1O	585290964	JMJYLBBXRQHSMD-BMFZPTHFSA-N	309.410	0.798	0	40	DCAB	
CC(C)C[C@H](CNC(=O)[C@H](C)n1cncn1)N1CCOCC1	45236569	BTXNTSMGEKCPLT-UONOGXRCSA-N	309.414	0.702	0	40	DCAB	
Cn1cc(S(=O)(=O)NC[C@]2(O)CCc3ccccc32)cn1	162213256	IZGHFWHEJTUUQB-CQSZACIVSA-N	307.375	0.532	0	40	DCAB	
Cc1cnn(CC2CN(S(=O)(=O)c3c(C)nn(C)c3C)C2)c1	1889149319	UXIIUMHBTDGCSE-UHFFFAOYSA-N	323.422	0.863	0	40	DCAB	
Cc1ccsc1CNC(=O)C1CCN(S(N)(=O)=O)CC1	24695923	XJXBBIJICATAHZ-UHFFFAOYSA-N	317.436	0.588	0	40	DCAB	
O=C(CCn1ccnn1)N1CCN(C(=O)c2ccsc2)CC1	59003299	ZSGQZGDGLPCZKP-UHFFFAOYSA-N	319.390	0.714	0	40	DCAB	
Cc1c(C(=O)NCCCN2CCC(C(N)=O)CC2)cnn1C	69414922	WFQATDVOXNSRHO-UHFFFAOYSA-N	307.398	0.046	0	40	DCAB	
Cc1cccc2c(=O)n(CC(=O)N3CCOC[C@@H]3C)cnc12	40509705	ADNJVQRNMMJXRB-LBPRGKRZSA-N	301.346	0.952	0	40	DCAB	
CC(=O)Nc1cccc(C(=O)OCC(=O)N2CCNC2=O)c1	7706833	KLSAKZQKAZZTJA-UHFFFAOYSA-N	305.290	0.354	0	40	DCAB	
O=C(CN[C@@H]1CCCN(Cc2noc(C3CC3)n2)C1)N1CCC1	69779083	AMWBXCKOTQGJAM-CYBMUJFWSA-N	319.409	0.733	0	40	DCAB	
CC(=O)Cn1c(=O)c2ccc(C(F)(F)F)nc2n(C)c1=O	26129261	LBAKYHMOEGXYRI-UHFFFAOYSA-N	301.224	0.703	0	40	DCAB	
COC[C@@H](C)NC(=O)NC(=O)CN1CCOc2ccccc21	26200028	YFVISNHOSSPXLE-LLVKDONJSA-N	307.350	0.746	0	40	DCAB	
CNC(=S)N1CCN(c2ncnc3c(C)nn(C)c23)CC1	28559321	RNXRVODVKIMELJ-UHFFFAOYSA-N	305.411	0.298	0	40	DCAB	
C[C@@H]1Cc2ccccc2N1C(=O)CN[C@@H]1C=CS(=O)(=O)C1	58163976	SZUWOVFFWVTLJS-DGCLKSJQSA-N	306.387	0.865	0	40	DCAB	
Cc1cccn2cc(CN3CCN(S(C)(=O)=O)CC3)nc12	44874820	ZZILSULTNBKFJV-UHFFFAOYSA-N	308.407	0.720	0	40	DCAB	
CC(C)[C@H](CNC(=O)[C@H]1CCCCN1S(C)(=O)=O)N(C)C	44870161	GVTVUWKGVHZKNS-OLZOCXBDSA-N	319.471	0.503	0	40	DCAB	
O=C(O)[C@@H]1CCN(C(=O)[C@H]2CC(=O)N(CC(F)(F)F)C2)C1	62118607	FUZLQUVRCWGHOI-SFYZADRCSA-N	308.256	0.330	0	40	DCAB	
O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N=c1[nH]c2ccccc2[nH]1	13152705	ZEUWKGLINABKTC-GHMZBOCLSA-N	324.340	0.875	0	40	DCAB	
CC(C)(C)C(=O)NC(=O)C[C@@H](NC(=O)C(C)(C)C)C(=O)O	3882974	AAPZCKKQRNKCKE-MRVPVSSYSA-N	300.355	0.681	0	40	DCAB	biogenic
CC[C@H](C)OC(=O)C1=C(C)N[C@@]2(O)c3ccccc3C(=O)[C@]12O	4157012	PVEWOSJNEVBRKX-SZQIBGDISA-N	317.341	0.978	0	40	DCAB	
CN(CC(=O)NCC1(C(N)=O)CCOCC1)c1ccccc1	65866561	MQRABKNPQCHIIS-UHFFFAOYSA-N	305.378	0.521	0	40	DCAB	
O=C(Cn1ccc(=O)[nH]c1=O)NCCc1ccc(Cl)cc1	8275481	YYLBKCXGCVEFFC-UHFFFAOYSA-N	307.737	0.549	0	40	DCAB	
Cc1ccc(N2CCCN(C(=O)CN(C)C3CC3)CC2)nn1	75603324	NSCWZEZFJIMZDT-UHFFFAOYSA-N	303.410	0.918	0	40	DCAB	
C[C@H]1CN(C(=O)Cn2nc3n(c2=O)CCCCC3)C[C@H]1N(C)C	84714314	VTLAMOWSTUQUCA-QWHCGFSZSA-N	321.425	0.180	0	40	DCAB	
C[C@H]1c2cc(F)ccc2CCN1C(=O)c1nc(O)[nH]c(=O)c1N	95405602	RZXSONPPPRJQSX-ZETCQYMHSA-N	318.308	0.956	0	40	DCAB	
CNS(=O)(=O)CCCS(=O)(=O)Cc1ccc(F)cc1	75136754	DWOMFUHMLIRNSA-UHFFFAOYSA-N	309.384	0.680	0	40	DCAB	
CNC(=O)NC(=O)CSc1nc2ccsc2c(=O)n1C	26103292	STONGYLKTFZNMM-UHFFFAOYSA-N	312.376	0.543	0	40	DCAB	
CC(=O)NC[C@H]1CN(c2nc(C(F)(F)F)ns2)CCO1	547762983	UCVIJHPKNCIJPI-ZETCQYMHSA-N	310.301	0.898	0	40	DCAB	
CS(=O)(=O)C1(CNC(=O)N2C[C@H](N)C3(CCC3)C2)CC1	1553497732	ZEIZCHDNFFIBAD-JTQLQIEISA-N	301.412	0.086	0	40	DCAB	
Cn1ncc2c(NCCC(=O)NCc3ccccn3)ncnc21	183953991	AQDBBRINZFZOED-UHFFFAOYSA-N	311.349	0.877	0	40	DCAB	
Cc1nc2ccccn2c1CC(=O)N1CCO[C@](C)(C(N)=O)C1	72379896	UIOJXKDIJFXCSA-INIZCTEOSA-N	316.361	0.288	0	40	DCAB	
Cc1cn(-c2ccccc2)nc1O[C@@H](C)C(=O)NCC(N)=O	226851479	WXCYSRGNMLNJST-NSHDSACASA-N	302.334	0.550	0	40	DCAB	
Cn1cc(S(=O)(=O)N2CCC(NCc3cc[nH]n3)CC2)cn1	331848691	NXVRGNBMVOUCJP-UHFFFAOYSA-N	324.410	0.086	0	40	DCAB	
CCN1CCN(C(=O)c2ccc(-n3nnnc3C)cc2)CC1	95473462	KOVHWAMJHAFGRN-UHFFFAOYSA-N	300.366	0.748	0	40	DCAB	
Cn1cc(N2C(=O)C[C@H]3[C@H]2CCN3C(=O)[C@@H]2CCCO2)cn1	96184182	XNVXLXVFOZOZSJ-AGIUHOORSA-N	304.350	0.305	0	40	DCAB	
CN1CCC[C@H](NC(=O)N2CCC([C@@H]3OCC[C@H]3N)CC2)C1=O	529356790	BNGBGEBIACDXNG-RDBSUJKOSA-N	324.425	0.145	0	40	DCAB	
Cn1cncc1C(=O)N[C@@H]1C[C@@H](Oc2ccccc2)[C@H](O)[C@H]1O	257287132	POQYFDSXHHTQJK-RZFFKMDDSA-N	317.345	0.092	0	40	DCAB	
Cc1ccc(CN2C[C@@H](O)[C@H](NC(=O)c3c[nH]cn3)C2)cn1	257242575	IDDZQLXPIVAAII-ZIAGYGMSSA-N	301.350	0.088	0	40	DCAB	
CNC(=O)Cc1csc(NC(=O)c2cc3c(nn2)CCC3)n1	1888879585	QIWOEDKNNBWOKL-UHFFFAOYSA-N	317.374	0.963	0	40	DCAB	
O=C([C@H]1CN(Cc2ccc(F)cc2)CCO1)N1CCOCC1	1889119417	WUWRTELRQQOAQN-OAHLLOKOSA-N	308.353	0.885	0	40	DCAB	
CC[C@@H]1CN(C(=O)CCCN2C(=O)NC(C)(C)C2=O)CCO1	30855273	PHUZYTJMLZGKJR-LLVKDONJSA-N	311.382	0.734	0	40	DCAB	
CCOCC(=O)NC[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1	8986960	JBJLNZXJFXHXPA-LLVKDONJSA-N	320.345	0.921	0	40	DCAB	
CC(=O)c1ccc(S(=O)(=O)NCCn2ncccc2=O)cc1	11856364	XEVIGGCCWAWLIU-UHFFFAOYSA-N	321.358	0.424	0	40	DCAB	
O=C(NC[C@]1(OCCO)CCOC1)[C@H]1COc2ccccc2O1	617717448	HTTPBUXAFPYNGT-GDBMZVCRSA-N	323.345	0.111	0	40	DCAB	
C[C@H](c1ccccc1)n1c(NN)nc2c1c(=O)n(C)c(=O)n2C	193573	XSWGXXOGWQRSGR-SECBINFHSA-N	314.349	0.329	0	40	DCAB	biogenic
O=C(C[C@@H](NC[C@H]1CCCO1)C(=O)O)Nc1cccc(O)c1	352274	WBCNTXYDQOVPSX-CHWSQXEVSA-N	308.334	0.943	0	40	DCAB	
C[C@H](C(=O)NCc1ccccc1Cn1cncn1)S(C)(=O)=O	40540310	IALFMVNFDNUEIA-LLVKDONJSA-N	322.390	0.376	0	40	DCAB	
O=S(=O)(c1ccccc1)N1CCN(CCn2nccn2)CC1	1848678781	NNWGBJVPSVPRGB-UHFFFAOYSA-N	321.406	0.285	0	40	DCAB	
COc1cc(C)c([C@H](C)NC(=O)CN(C)CC(N)=O)cc1OC	52832101	DIATVJAVZGWYIO-NSHDSACASA-N	323.393	0.607	0	40	DCAB	
COC(=O)C1=NN[C@]2(CC(=O)N(c3cc(C)cc(C)c3)C2=O)C1	535292	XNKIBSDEZRAHEP-INIZCTEOSA-N	315.329	0.828	0	40	DCAB	
Cn1ccnc1Cn1cnc2c(nnn2-c2ccccc2)c1=O	89761477	CZRIIIUZRDBYAO-UHFFFAOYSA-N	307.317	0.759	0	40	DCAB	
CN(Cc1ccc2c(c1)OCO2)C[C@@H](O)CN1CCOCC1	24840017	QNWZTEXBSMTIEL-CQSZACIVSA-N	308.378	0.540	0	40	DCAB	
Cc1cn2c(n1)CC[C@@H](NC(=O)C1CCN(C(N)=O)CC1)C2	75573005	VFBJSSNIXFQMGF-GFCCVEGCSA-N	305.382	0.413	0	40	DCAB	
C[C@H](NC(=O)N1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1)C(=O)N(C)C	107150182	ZREHBRVVGWDLPT-AJNGGQMLSA-N	322.453	0.979	0	40	DCAB	
O=C(NCCS(=O)(=O)c1ccccc1)c1ccc[nH]c1=O	47422770	HRGZOXYRHAWILC-UHFFFAOYSA-N	306.343	0.579	0	40	DCAB	
C[C@H](CNC(=O)NCCNc1ccccn1)N1CCOCC1	47500737	IFUYASNJKHRZMS-CYBMUJFWSA-N	307.398	0.513	0	40	DCAB	
O=C(NC[C@@H]1CCS(=O)(=O)C1)c1ccc(-n2cncn2)cc1	44721444	QFEBBGNAYOJDDI-NSHDSACASA-N	320.374	0.432	0	40	DCAB	
CCN(CC)c1c(-c2c(N(CC)CC)c(=O)c2=O)c(=O)c1=O	2154152	RCTMUSZXCTZWCZ-UHFFFAOYSA-N	304.346	0.238	0	40	DCAB	
CCOCCO[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	58392968	UPRAVWSKNRGBGP-JSGCOSHPSA-N	308.378	0.641	0	40	DCAB	
Cc1csc2ncc(C(=O)NCCc3c[nH]cn3)c(=O)n12	49547837	LDIXCXQLKVTDHC-UHFFFAOYSA-N	303.347	0.760	0	40	DCAB	
O=C(C[C@H]1SC(=O)NC1=O)Nc1ccc(O)cc1C(=O)O	5347002	BYRZLSQEYQPUKJ-MRVPVSSYSA-N	310.287	0.771	0	40	DCAB	
CNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCCO2	18941169	OAVVQWGHNYQLPQ-UHFFFAOYSA-N	314.363	0.214	0	40	DCAB	
Cn1cc([C@@H]2CCCN2Cc2cc(=O)n(C)c(=O)n2C)cn1	69876998	BJZRYEAPUAHGDZ-ZDUSSCGKSA-N	303.366	0.155	0	40	DCAB	
Cc1cc(NC(=O)[C@H](C)N2CCO[C@H](Cn3cncn3)C2)no1	69901839	TXOIFWFVIJVBIU-RYUDHWBXSA-N	320.353	0.303	0	40	DCAB	
COC(=O)[C@@H](C)N1CCN(C(=O)Cc2c(C)noc2C)CC1	71186164	GTFDMKWXNXTIBS-LLVKDONJSA-N	309.366	0.540	0	40	DCAB	
CC(C)OCCS(=O)(=O)N1CCN(Cc2cc[nH]n2)CC1	93886402	OYGJUKGEJIBCEP-UHFFFAOYSA-N	316.427	0.282	0	40	DCAB	
Cc1cc(C)n2nc(C)c(C(=O)N3CC[C@@H](C(N)=O)C3)c2n1	71815210	QQWBVNWHCZAOET-LLVKDONJSA-N	301.350	0.602	0	40	DCAB	
O=C(CNC[C@H]1CCCN1c1cccnn1)NC1CCOCC1	72279442	HRAZTAVZCXHJKN-CQSZACIVSA-N	319.409	0.330	0	40	DCAB	
CC(C)C[C@@H](C(=O)N(C)CCO)N1C(=O)[C@H]2CC=CC[C@H]2C1=O	95360831	WLMIRBFKDZDSED-MJBXVCDLSA-N	322.405	0.803	0	40	DCAB	
CCOc1ccc(C(=O)N(CC)[C@@H]2CC(=O)NC2=O)cc1OC	95957878	OZABIAWSTLIDRH-LLVKDONJSA-N	320.345	0.971	0	40	DCAB	
Cn1ncc(I)c1-c1nnc(N)s1	408717634	LLLSEXMFARODHH-UHFFFAOYSA-N	307.120	1.125	0	40	DCAB	
CS(=O)(=O)Nc1ccccc1CNC(=O)c1ccc[nH]c1=O	32931439	ZYPGYPSMEQUBET-UHFFFAOYSA-N	321.358	0.676	0	40	DCAB	
Cc1cc(C(=O)N[C@H]2[C@H](O)[C@H](O)C[C@@H]2c2cccnc2)n(C)n1	77261790	OYFVRRZDGDMTRB-NMFUWQPSSA-N	316.361	0.131	0	40	DCAB	biogenic,in-vitro
CCN1CCN(c2ncc3c(n2)CN(CCOC)C3=O)CC1	46087110	YTBAQNFHPOGRGE-UHFFFAOYSA-N	305.382	0.221	0	40	DCAB	
COC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)C(=O)N(C)C3=O)C1	45958496	XRMRUMWKKXUZEW-MRVPVSSYSA-N	302.286	0.438	0	40	DCAB	
Cc1ccc2nnc(C(=O)N(C)[C@H]3CCS(=O)(=O)C3)nc2c1	46088946	PLMXITWKNRMMEG-JTQLQIEISA-N	320.374	0.592	0	40	DCAB	
C[Sn]1(C)OC(=O)C[C@H](CC(=O)O)C(=O)O1	196001311	QEVZJEZKAFFYDV-UHFFFAOYSA-L	322.889	0.269	0	40	DCAB	
COc1ncccc1CN1CC[C@H]2[C@H]1CCN2S(C)(=O)=O	96184490	QPLSFDUFYAZBDL-OLZOCXBDSA-N	311.407	0.698	0	40	DCAB	
CN(C)C(=O)COC[C@@H]1CN([C@@H]2CCOC2)Cc2nccn2C1	96066845	OMIBDGUITQHWOH-UONOGXRCSA-N	322.409	0.209	0	40	DCAB	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC[C@@H](O)CN(CCO)CCO)C2	230118892	YFIFEYBQMMKHOO-MPTYRVRUSA-N	315.454	0.865	0	40	DCAB	
Cc1ccc(F)cc1C(=O)N1CC[C@H](NS(C)(=O)=O)C1	96408590	OUJCMYJFNHKGBB-NSHDSACASA-N	300.355	0.898	0	40	DCAB	
Cc1ccc(N2C[C@H]3OCC[C@H]3[C@H](C(=O)NC3CC3)C2)nn1	97953401	QXZGVECJFHDQCN-BFHYXJOUSA-N	302.378	0.905	0	40	DCAB	
CCOC(=O)[C@H]1C[C@H](C)[C@@](C(=O)OCC)(S(C)(=O)=O)C1	96532490	MLIARCXZWDZMAL-KWBADKCTSA-N	306.380	0.942	0	40	DCAB	
CN1CCN(C(=O)Cc2ccc(F)cc2)[C@@H](C(=O)N(C)C)C1	257233723	GQLVMDYRLPWCHY-CQSZACIVSA-N	307.369	0.599	0	40	DCAB	
Cc1ccnc([C@@H]2CCN(S(=O)(=O)c3cn(C)cn3)C2)n1	257299722	RRFYSAATICLPGS-LLVKDONJSA-N	307.379	0.697	0	40	DCAB	
CNC(=O)[C@H]1CN(C(=O)CCc2c(C)noc2C)CCN1C	257331827	XULCWHQVUFJGKW-CYBMUJFWSA-N	308.382	0.113	0	40	DCAB	
COCC(=O)N1CC[C@H](c2ccnc(Nc3cnccn3)n2)C1	257312887	UQBMBLSOVPAUIV-NSHDSACASA-N	314.349	0.973	0	40	DCAB	
COc1ccc2c(c1)C[C@@H](C(=O)NC[C@](C)(O)C(=O)O)CO2	262447717	VMDARNKKRUDXMB-BMIGLBTASA-N	309.318	0.198	0	40	DCAB	
O=C(c1ccc(O)nn1)N1CC[C@H](Oc2ncc(F)cn2)C1	390828700	TTXOILVVQCAXRX-VIFPVBQESA-N	305.269	0.405	0	40	DCAB	
Cn1nc(C(=O)N2CC[C@@]3(CCCO3)C(=O)C2)c2c1CCC2	585288624	FWVCXRYNKXKTFB-INIZCTEOSA-N	303.362	0.873	0	40	DCAB	
CCNC(=O)[C@H]1CCCN(c2ncc(S(N)(=O)=O)s2)C1	69535513	OQUYRWURYJNUTB-QMMMGPOBSA-N	318.424	0.143	0	40	DCAB	
O=C(NCc1nnnn1CC1CC1)[C@@H]1CCc2cncn2C1	564659573	YQXCGSXSEUXZLQ-LLVKDONJSA-N	301.354	0.158	0	40	DCAB	
O=C(Cn1ccc(=O)[nH]c1=O)NC1(c2ccc(Cl)cc2)CC1	12362026	NYYKDZVQCABSAW-UHFFFAOYSA-N	319.748	0.996	0	40	DCAB	
COC(=O)[C@@H]1Cc2ncn(C(C)C)c2CN1S(C)(=O)=O	12530294	NCQLHKRJBRUAFL-JTQLQIEISA-N	301.368	0.323	0	40	DCAB	biogenic,in-vitro
COc1ccccc1CN1C(=S)N[C@@H]2CS(=O)(=O)C[C@@H]21	13630004	HKQLWJGHFWQCBO-MNOVXSKESA-N	312.416	0.551	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H](C(=O)NCCCn2ccnc2)C1	16248494	POTIUCBMJIPWDJ-GFCCVEGCSA-N	314.411	0.061	0	40	DCAB	
COc1ccc([C@H]2C(C(N)=O)=C(C)N=C3N=CNN32)cc1OC	71345	WPQJIIWUXNZJLN-ZDUSSCGKSA-N	315.333	0.722	0	40	DCAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)c1ccc(CN)cc1	643586159	AFWUBLSVOLPLKZ-KFWWJZLASA-N	308.378	0.646	0	40	DCAB	
CCCN(C(=O)c1ccc(OCC)o1)[C@@H]1COC[C@@H](O)[C@H]1O	643585505	QSOQHJWMNLZZGJ-GYSYKLTISA-N	313.350	0.651	0	40	DCAB	
COC[C@@]12CCCO[C@@H]1CCN(C(=O)Cn1ccccc1=O)C2	1141898714	ZDKUVRVEKGACND-PBHICJAKSA-N	320.389	0.892	0	40	DCAB	
Cn1cnc(C(=O)N2CCC3(CC2)CC(=O)N(CC2CC2)C3)n1	1565552543	ZBYCNPVPOCPVHJ-UHFFFAOYSA-N	317.393	0.680	0	40	DCAB	
O=C(C1CC1)N1CCC(C(=O)N2CCC2)(n2cccn2)CC1	2055772563	WBSNJMLBWBXTSO-UHFFFAOYSA-N	302.378	0.843	0	40	DCAB	
O=C(c1ncn2c1CC[C@H](C(=O)N1CCCC1)C2)N1CCC1	2055713877	VAHBOVPZJXJAFV-LBPRGKRZSA-N	302.378	0.914	0	40	DCAB	
CC(C)[C@H](CNS(=O)(=O)c1cnn(C)c1)N1CCOCC1	40528097	FHMQBXWFOJSZDJ-ZDUSSCGKSA-N	316.427	0.055	0	40	DCAB	
O=c1c2ccccc2nnn1Cc1cc(=O)n2ccsc2n1	3617787	AQFJLPIPBKTCTG-UHFFFAOYSA-N	311.326	0.909	0	40	DCAB	
COc1ccc(CNC(=O)CN2CCS(=O)(=O)CC2)cc1	45875436	GICWUAAGQIXASA-UHFFFAOYSA-N	312.391	0.042	0	40	DCAB	
CCCCCC1(CCSC(=N)N)C(=O)NC(=O)NC1=O	4897616	SDNIJDOBYHDMQB-UHFFFAOYSA-N	300.384	0.936	0	40	DCAB	
CO[C@@H](CNC(=O)CC[C@H]1NC(=O)NC1=O)c1ccccc1	42750967	RFOZSVONHOPHQI-NEPJUHHUSA-N	305.334	0.479	0	40	DCAB	
COc1ccc(CCC(=O)N2CCN(C=O)CC2)cc1OC	20490523	NQOHVWHIXJWBLL-UHFFFAOYSA-N	306.362	0.937	0	40	DCAB	
C[C@@H]1NC(C(=O)NC[C@@H]2CCCO2)=NN(c2ccccc2)C1=O	44911188	RHWUTMLTLBCVMS-AAEUAGOBSA-N	316.361	0.620	0	40	DCAB	
COc1ccc(OCCN(C)C(=O)c2ccc(=O)n(C)n2)cc1	27996434	ODCQCHUXDXIHRL-UHFFFAOYSA-N	317.345	0.940	0	40	DCAB	
CNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)OC)c1	12796785	SWAJIWIYAJJPGR-MRVPVSSYSA-N	301.320	0.313	0	40	DCAB	
CCN1C(=O)[C@H](NC(=O)C(=O)NCCCOC)c2ccccc21	13690512	APSGWQOIPBNIHB-CYBMUJFWSA-N	319.361	0.363	0	40	DCAB	
C[C@@H](Sc1nnnn1C)C(=O)NC(=O)NCc1ccccc1	14093280	CNBKIQDEOHLCCE-SECBINFHSA-N	320.378	0.717	0	40	DCAB	
Cc1cc(Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)on1	8540960	JEWMZNJXUMJVFB-UHFFFAOYSA-N	309.713	0.432	0	40	DCAB	
O=C(NCCc1nnc2ccccn12)c1ccc2nnnn2c1	96223859	QXVITIJHOAWNNP-UHFFFAOYSA-N	308.305	0.140	0	40	DCAB	
Cc1cnn(C[C@H]2CCCN2C(=O)[C@@H](C)N2CCOCC2)c1	71869969	OAUYRAHDQHKPNP-HUUCEWRRSA-N	306.410	0.903	0	40	DCAB	
CS(=O)(=O)CCN1C(=O)N[C@@H](CCc2ccccc2)C1=O	71824997	JPOQFHXYCJUQJF-LBPRGKRZSA-N	310.375	0.584	0	40	DCAB	
COC(=O)N1CC[C@H](NC(=O)c2ccc3c(c2)NC(=O)CO3)C1	72297580	LBDUIONERZTPAE-JTQLQIEISA-N	319.317	0.588	0	40	DCAB	
Cc1noc([C@@H]2CCCN(S(=O)(=O)c3cnn(C)c3)C2)n1	95954652	PJTOZCXKKSZKTH-SNVBAGLBSA-N	311.367	0.680	0	40	DCAB	
Cc1cc(CN2CCN(S(N)(=O)=O)CC2)c2ccccc2n1	74331313	RRIHRNUNDYMYQK-UHFFFAOYSA-N	320.418	0.864	0	40	DCAB	
O=C(NC[C@H]1OC[C@@H](NC2CCOCC2)[C@@H]1O)c1ccccc1	77264280	SQIJMTJHSAJAKI-OAGGEKHMSA-N	320.389	0.313	0	40	DCAB	biogenic,in-vitro
CCn1nc(C)c(S(=O)(=O)NCCN2CCOCC2)c1C	72239106	NLAMEIWYIBZNDR-UHFFFAOYSA-N	316.427	0.130	0	40	DCAB	
Cc1nc(S(=O)(=O)N2CCN(Cc3ccc[nH]3)CC2)cn1C	190691195	SDOCWYOHKJZDGA-UHFFFAOYSA-N	323.422	0.563	0	40	DCAB	
Cc1cc(C)cc(-n2c(=O)[nH]c(C(=O)O)c(CN(C)C)c2=O)c1	222661155	ZNFVYDLAXPDYAV-UHFFFAOYSA-N	317.345	0.902	0	40	DCAB	
CC(=O)N[C@@H](C)C(=O)N1CCN(CC(F)(F)F)C[C@H](C)C1	331935120	WUVURZOMZZPBHE-UWVGGRQHSA-N	309.332	0.854	0	40	DCAB	
CN(C)C(=O)[C@@H]1C[C@@]2(CCCN(C(=O)c3ccno3)C2)CO1	96224838	UGOXOTNJVDPRSY-SWLSCSKDSA-N	307.350	0.774	0	40	DCAB	
COCC(=O)N1C[C@@H]2CCCO[C@@H]2[C@H](Nc2ccc(C)nn2)C1	97953520	LAFOPGPSXWZIRZ-ZENOOKHLSA-N	320.393	0.849	0	40	DCAB	
CCS(=O)(=O)NC[C@@H]1CCC[C@]2(CCN(C(C)=O)C2)O1	96208739	KYASLLLYHUAHRJ-QWHCGFSZSA-N	304.412	0.486	0	40	DCAB	
O=C(Nc1cccnc1)C(=O)N1C[C@@H]2CN3CCCC[C@@H]3[C@@H]2C1	96422122	SEBLEXMEDDEHGQ-NWANDNLSSA-N	314.389	0.963	0	40	DCAB	
Cn1cnc2c1[C@H](C(=O)N1CCC1)CN(c1ncc(F)cn1)C2	248055781	SMZDVUYUSISCDH-LLVKDONJSA-N	316.340	0.685	0	40	DCAB	
CC(=O)NCC(=O)N(C)[C@@H]1CCC[C@@H](Oc2ccccc2)[C@@H]1O	257325811	WUNLPYRZFZZBQZ-BFYDXBDKSA-N	320.389	0.942	0	40	DCAB	
CC(=O)N1C[C@@H]2COCCN2C2(C1)CN(C1CCCCC1)C2	604381011	BFHFGKARSRMFDE-MRXNPFEDSA-N	307.438	0.936	0	40	DCAB	biogenic,in-vitro
CN1C[C@H](NC(=O)c2ccc(N3CCCC3)cc2)[C@H](C(N)=O)C1	257246908	IWLADWBKVDAHIP-CABCVRRESA-N	316.405	0.432	0	40	DCAB	
COc1cc(CCC(=O)N[C@@H]2CC[C@@H](n3ccnc3)[C@@H]2O)on1	257223303	DWUFVPVZKCNELL-LALPHHSUSA-N	320.349	0.693	0	40	DCAB	
Cc1nc(O)cc([C@@H]2CN(CC(=O)N3CCCCC3)CCO2)n1	257300718	RVLJYVTVGNUJDJ-AWEZNQCLSA-N	320.393	0.876	0	40	DCAB	
COC[C@]1(CC(N)=O)CCCN1C(=O)Cc1ccnc(C)c1	585279400	YSJHHUHNXDKGFM-MRXNPFEDSA-N	305.378	0.816	0	40	DCAB	
COC(=O)c1cccc(NCC(=O)NCC(=O)N2CCCC2)c1	50782883	VVNCIBGCDHBYLJ-UHFFFAOYSA-N	319.361	0.624	0	40	DCAB	
CC(C)N(C)CC(=O)N1CCC(NC(=O)c2cnn(C)c2)CC1	65604661	FBGPKDYMGZRVIA-UHFFFAOYSA-N	321.425	0.481	0	40	DCAB	
CC(C)COC[C@@H](C)NC(=O)NC[C@@H]1CN(C)CCN1C	71897752	KGMCOPBFPGSCQL-ZIAGYGMSSA-N	300.447	0.593	0	40	DCAB	
COc1cc(CN2CCn3ncnc3C2)ccc1OCC(N)=O	72341070	GWXGGBIRRHSEFI-UHFFFAOYSA-N	317.349	0.167	0	40	DCAB	
COC(=O)c1ccc(S(=O)(=O)N2CC(n3nccn3)C2)cc1	888106972	HCSZEUMRXNIZBH-UHFFFAOYSA-N	322.346	0.310	0	40	DCAB	
CCOC(=O)N1CCNCCN(C(=O)OCC)CCNCC1	5822388	SIUKZWPJXGDBKB-UHFFFAOYSA-N	316.402	0.096	0	40	DCAB	
Cc1cc(C)c(CNC(=O)[C@@H]2CC(=O)N(C3CC3)C2)c(=O)[nH]1	29551799	HZNJKPROPSECDE-LLVKDONJSA-N	303.362	0.619	0	40	DCAB	
CC(=O)N1CC[C@H]2OCC[C@@]2(C(=O)NC2CCN(C)CC2)C1	2055773108	XLCLPSHOTZPTQS-GDBMZVCRSA-N	309.410	0.224	0	40	DCAB	
O=C(N[C@@H]1C[C@H](O)[C@@H](CO)C1)c1cnn(-c2ccccc2)n1	107286210	UTBHQPHOOOQLMH-SUNKGSAMSA-N	302.334	0.129	0	40	DCAB	
CCOC(=O)C1=NN[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12	100510419	DUSKOZOKHATRJQ-UWVGGRQHSA-N	321.720	0.720	0	40	DCAB	
O=C1[C@H]2ON3CCOC[C@@H]3[C@@H]2C(=O)N1c1ccc(Cl)cc1	100920573	XYHVDHOGTZELOX-WOPDTQHZSA-N	308.721	0.844	0	40	DCAB	
CNC(=O)NC(=O)[C@H](C)Oc1ccc(C(=O)OC)cc1OC	7033245	YSEDLLNFHJRGBW-QMMMGPOBSA-N	310.306	0.705	0	40	DCAB	
O=C(CSc1nc2sccc2c(=O)[nH]1)N1CCOCC1	8456424	MMPQTBSOLNWUOD-UHFFFAOYSA-N	311.388	0.936	0	40	DCAB	
CC[C@H](NC[C@H](O)COc1ccc(N(C)C(C)=O)cc1)C(=O)O	8844663	GHIHXUIYQZCLDY-ZFWWWQNUSA-N	324.377	0.862	0	40	DCAB	
CCC(=O)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1	59417231	SGNAZRRVMLAXRM-UHFFFAOYSA-N	307.375	0.690	0	40	DCAB	
COc1ccc(NC(=O)C[C@@H]2SC[C@@H](C(=O)O)NC2=O)cc1	9288391	DQZWVUNXBSDSTJ-QWRGUYRKSA-N	324.358	0.709	0	40	DCAB	
COC(=O)CCNC(=O)c1cc(I)c[nH]1	115327617	MTOVMZHIIBGOFL-UHFFFAOYSA-N	322.102	0.912	0	40	DCAB	
CC(C)C(=O)NCCNS(=O)(=O)c1cccc2nonc12	12391255	CABGSVQOOSXNJO-UHFFFAOYSA-N	312.351	0.273	0	40	DCAB	
CN(C)C(=O)COc1ccccc1C(=O)NC1=NCCS1	57808546	UIAJMSSNOKCFAE-UHFFFAOYSA-N	307.375	0.986	0	40	DCAB	
CCOC(=O)[C@@H]1CCCN([C@@H](C)c2nc(N)nc(N(C)C)n2)C1	27343699	OVLZEPUSHKAOKO-WDEREUQCSA-N	322.413	0.856	0	40	DCAB	
CCN1CCC[C@H]1CNC(=O)C1CCN(S(C)(=O)=O)CC1	44894751	DLYDREVYWJYGTP-ZDUSSCGKSA-N	317.455	0.259	0	40	DCAB	
Cc1noc(C)c1CS(=O)(=O)CC(=O)NC[C@H]1CCCO1	44938117	LEQUHDCAGHSJIG-LLVKDONJSA-N	316.379	0.501	0	40	DCAB	
Cc1ccn2c(=O)c(C(=O)NCCCN(C)C)c(O)nc2c1	20356053	GVRKBNIOCZJCHS-UHFFFAOYSA-N	304.350	0.390	0	40	DCAB	
CC(=O)NCCNC(=O)c1sc2ncn(C)c(=O)c2c1C	22758517	LRERNZSFTOFATR-UHFFFAOYSA-N	308.363	0.169	0	40	DCAB	
CCn1ccnc1CN1CCN(CCS(C)(=O)=O)CC1	69436565	CHNBXRMRTJRDAY-UHFFFAOYSA-N	300.428	0.065	0	40	DCAB	
CC(C)n1c(S[C@H](C)C(=O)NC(N)=O)nnc1N(C)C	69778103	LRMKXFDSTQWQGP-SSDOTTSWSA-N	300.388	0.601	0	40	DCAB	
CC(=O)N(Cc1noc(C)n1)[C@H]1CCN(CCn2cncn2)C1	89718321	FCNBQMQJUFOJBZ-ZDUSSCGKSA-N	319.369	0.093	0	40	DCAB	
C[C@@H](OC(=O)C1C[C@@H]2CCC[C@H](C1)C2=O)C(=O)N1CCNC1=O	7633143	FCDXDRIOVQNQPS-YIBTVLSRSA-N	322.361	0.865	0	40	DCAB	
O=C(COC(=O)c1cc[n+]([O-])cc1)NC(=O)NCc1ccco1	7681724	KRCMUMSRXIYEOJ-UHFFFAOYSA-N	319.273	0.096	0	40	DCAB	
CCCCN(CCO)CC(=O)N1CCN(C(=O)C2CC2)CC1	75572677	KREMNMJVXDBJIK-UHFFFAOYSA-N	311.426	0.162	0	40	DCAB	
CCO[C@H](C(=O)N1CCCN(CC(N)=O)CC1)c1ccccc1	71829249	RJPUXJQTWGGYIM-INIZCTEOSA-N	319.405	0.784	0	40	DCAB	
NC(=O)CN1CCC(NC(=O)COc2ccccc2F)CC1	71892801	CEHLUDIJXBMJJM-UHFFFAOYSA-N	309.341	0.270	0	40	DCAB	
NC(=O)c1cccc(OCC(=O)N[C@@H]2CCc3nccn3C2)c1	97197708	UUNHGNZDMLPXDK-GFCCVEGCSA-N	314.345	0.492	0	40	DCAB	
CCn1c(=O)cc(N2CC[C@@H](CNc3ccccn3)C2)[nH]c1=O	95997111	LPVXEEPHLGHKFN-LBPRGKRZSA-N	315.377	0.890	0	40	DCAB	
C[C@@H]1Oc2ccccc2N(CC(=O)N(C)CCC(=O)O)C1=O	95970536	NZHQRQNKGJELAC-JTQLQIEISA-N	306.318	0.734	0	40	DCAB	
O=C(O)[C@@H](Cc1c[nH]c2ncccc12)NS(=O)(=O)C1CC1	548525118	OGPWUPGIELYCQS-LLVKDONJSA-N	309.347	0.640	0	40	DCAB	
CN1CC[C@@H](CNS(=O)(=O)c2cccc3c2OCC3)CC1=O	521395872	NSYCHXLMIWGESH-LLVKDONJSA-N	324.402	0.768	0	40	DCAB	
CC(C)OC(=O)CC[C@@H](C)NC(=O)N1CC(=O)N(C)[C@@H](C)C1	225702195	GWLGZUUMPWUWKB-NEPJUHHUSA-N	313.398	0.979	0	40	DCAB	
Cc1nnc(CNC(=O)c2nnn(-c3ccc(Cl)cc3)n2)o1	75163669	SGNKOVCRQUQHFZ-UHFFFAOYSA-N	319.712	0.937	0	40	DCAB	
CNC(=O)c1cccc(NC(=O)CNC(=O)c2ccnn2C)c1	96192303	KCIUABMJQSVYQG-UHFFFAOYSA-N	315.333	0.148	0	40	DCAB	
O=C(NC[C@H]1Cn2nnc(-c3ccoc3)c2CO1)[C@H]1CCOC1	96199213	KDCYHGMPLJVKTL-RYUDHWBXSA-N	318.333	0.590	0	40	DCAB	
CN(C)CC(=O)N1Cc2ccnn2C[C@@H](CN2CCCCC2)C1	248048611	WXGDDGYUXGLYOX-HNNXBMFYSA-N	319.453	0.889	0	40	DCAB	
CSc1ncccc1C(=O)N1CC(N2C(=O)CNC2=O)C1	244942689	CVDUYIXABQBCKX-UHFFFAOYSA-N	306.347	0.180	0	40	DCAB	
O=C(N[C@@H]1CN(CCCc2ccccc2)C[C@H]1O)c1cc[nH]n1	257336326	YNYASNDBMPRLOZ-HZPDHXFCSA-N	314.389	0.817	0	40	DCAB	
CC(=O)N[C@@]12CCNC[C@@H]1CN(C(=O)Cc1ccccc1C)C2	257215828	CRVBXUQRIYJSMR-SJLPKXTDSA-N	315.417	0.864	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CN(C(=O)CC2CCCCC2)C[C@H]1O	257332857	XZAGEOUVRIRLGC-VXGBXAGGSA-N	304.412	0.078	0	40	DCAB	
CN(C)c1nccnc1[C@H]1CN(Cc2cncn2C)CCO1	257303674	SIFBKWQTCDODQL-CYBMUJFWSA-N	302.382	0.850	0	40	DCAB	
Cc1ncoc1C(=O)N1CCO[C@H](CCc2cc(O)ncn2)C1	257333357	YBGBKWYRXIZGTI-GFCCVEGCSA-N	318.333	0.952	0	40	DCAB	
O=C(NC[C@@H]([C@@H]1CCOC1)N1CCOCC1)Nc1cn[nH]c1	65433695	NHKNIDGUKJZDOB-YPMHNXCESA-N	309.370	0.269	0	40	DCAB	
Cc1n[nH]c([C@H]2CN(C(=O)c3ccc(N(C)C)nn3)CCO2)n1	76045020	ACUJINHPQYQEIK-LLVKDONJSA-N	317.353	0.183	0	40	DCAB	
COC(=O)[C@@H](NC(=O)[C@@H]1CSC(C)(C)N1C=O)C(C)C	5381454	REFMFAGRJQJXGJ-UWVGGRQHSA-N	302.396	0.610	0	40	DCAB	biogenic
COc1cccc(OC)c1OC[C@H](O)CN1CCN(C)CC1	19361272	ITCQMBXERFBNNJ-CYBMUJFWSA-N	310.394	0.691	0	40	DCAB	
CSc1ncccc1C(=O)NCc1nnc2c(O)nccn12	253407618	WRMZXBNCOSIVKB-UHFFFAOYSA-N	316.346	0.877	0	40	DCAB	
COCCN1CCO[C@H]2CCN(C(=O)CN(C)C(C)C)C[C@@H]21	1177156565	KPSJMQJBJYTVRZ-GJZGRUSLSA-N	313.442	0.275	0	40	DCAB	
COCCNC(=O)[C@@H]1CN(C(=O)C2CC(C)C2)C[C@H]2OCC[C@H]21	1565547019	MAVVDSQRJSTCTR-MMCPYJTDSA-N	324.421	0.659	0	40	DCAB	
COCCN1CC2(CCN(C(=O)c3ccnn3C)CC2)CC1=O	1565545555	INWUTXIBMUUKHO-UHFFFAOYSA-N	320.393	0.521	0	40	DCAB	
CCS(=O)(=O)N1CCC[C@H](C(=O)NC[C@@H]2CCCO2)C1	4034923	TYICPZVACOFTOP-RYUDHWBXSA-N	304.412	0.343	0	40	DCAB	
CCn1nnc2c(=O)n(CC(=O)N3CCc4ccccc43)cnc21	13531345	SOHUFYSJDFLDCF-UHFFFAOYSA-N	324.344	0.597	0	40	DCAB	
O=C(N[C@@H]1C[C@H](O)[C@@H](CO)C1)c1cc(-c2ccccc2)n[nH]1	107286284	UZYPTTZDNVZLMP-XUJVJEKNSA-N	301.346	0.938	0	40	DCAB	
NC(=O)C1CCN(C(=O)NCc2cccc3c2OCO3)CC1	50127220	UPJJRGCNCHPZJH-UHFFFAOYSA-N	305.334	0.822	0	40	DCAB	
CC[C@H]1CN(C(=O)CCn2nnc3ccccc3c2=O)CCO1	40497525	BMFDBVSKXJGPNO-LBPRGKRZSA-N	316.361	0.819	0	40	DCAB	
C[C@H]1CN(CCNC(=O)NCCNc2cnccn2)C[C@H](C)O1	45524012	WSPSCVGJIDLRQS-STQMWFEESA-N	322.413	0.297	0	40	DCAB	
CCn1c(=O)c2sccc2n(CC(=O)N2CCOCC2)c1=O	6679024	YSIOXJMYVRETAB-UHFFFAOYSA-N	323.374	0.103	0	40	DCAB	
COCCN1CC[C@@]2(CCCN(S(C)(=O)=O)CC2)C1=O	108530082	UXHIZKDQJBZKCT-CYBMUJFWSA-N	304.412	0.297	0	40	DCAB	
O=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)NO[C@@H]1CCCCO1	102097598	LLKMIGZKFYRLSD-NTZNESFSSA-N	310.350	0.736	0	40	DCAB	
CC[C@@H](Sc1ccnc2c1c(=O)n(C)c(=O)n2C)C(=O)O	10217119	ZYONSWDJAKVKEL-SSDOTTSWSA-N	309.347	0.588	0	40	DCAB	
COCCNC(=O)CN1CCN(C(=O)c2ccccc2)CC1	29634259	RFPIALNHXNXEMW-UHFFFAOYSA-N	305.378	0.207	0	40	DCAB	
COC(=O)C(=O)[C@H](C(C)=O)C(=O)C(=O)Nc1ccc(C)cc1C	102931801	OBUVGFJWKZTOIY-GFCCVEGCSA-N	319.313	0.758	0	40	DCAB	
Cn1cc(S(=O)(=O)N2[C@H](C(=O)O)C[C@@H]3CCCC[C@@H]32)cn1	106064412	DGFOHDWRHIYFNI-DLOVCJGASA-N	313.379	0.827	0	40	DCAB	
CNC(=O)CN1CCC(NC(=O)c2ccc(N(C)C)nc2)CC1	25235908	ISWBOVKGAPNHJD-UHFFFAOYSA-N	319.409	0.088	0	40	DCAB	
O=C1NC[C@@H](C(=O)NC[C@@H](c2cccs2)N2CCCC2)N1	89799943	GBRWGPZFYYQMNL-QWRGUYRKSA-N	308.407	0.683	0	40	DCAB	
COc1ccnc(N2CCCN(CC(=O)NC(C)C)CC2)n1	26706249	VFOFBTPQRHCMMU-UHFFFAOYSA-N	307.398	0.522	0	40	DCAB	
O=C1Nc2ccc(F)cc2C1(N1CCOCC1)N1CCOCC1	35655417	XTWGJHXMQNXMHX-UHFFFAOYSA-N	321.352	0.595	0	40	DCAB	
CNC(=O)CN1CCC(NC(=O)c2cc(C3CC3)[nH]n2)CC1	57763639	PJHIDXULXXALTI-UHFFFAOYSA-N	305.382	0.227	0	40	DCAB	
CCO[P@](=O)(O)[C@](O)(Cc1cccnc1)P(=O)(O)O	65748698	NAZAWNBBFXHEFK-VIFPVBQESA-N	311.167	0.670	0	40	DCAB	in-vitro
CCNC(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O	22273433	SNYQUBZTEPYAPH-UHFFFAOYSA-N	316.379	0.606	0	40	DCAB	
CCOC[C@H](O)CN1CCN(C(=O)Cc2cccc(F)c2)CC1	69739779	HDJNIAHUZQBZTA-MRXNPFEDSA-N	324.396	0.910	0	40	DCAB	
CN1CCN([C@@H](CC(=O)Nc2cccc(F)c2)C(=O)O)CC1	22585078	YKDJHFXSCZEDAB-ZDUSSCGKSA-N	309.341	0.855	0	40	DCAB	
Cc1cnn([C@@H]2CCCN(C(=O)C3=NN(C)C(=O)CC3)C2)c1	71185766	IZLVMLUUVGFZRT-GFCCVEGCSA-N	303.366	0.963	0	40	DCAB	
O=C(NC[C@H]1CCCO1)[C@@H]1COCC(=O)N1Cc1ccccc1	89834804	AINMJBHOHXMDNL-CABCVRRESA-N	318.373	0.709	0	40	DCAB	
CC(C)N1C(=O)N[C@]2(CCN(CC(=O)N(C)C3CC3)C2)C1=O	89869826	NGVSYYXVHZTJBV-HNNXBMFYSA-N	308.382	0.012	0	40	DCAB	
COC(=O)C(CCC(=O)c1ccccc1)(NC(C)=O)C(=O)OC	408734497	VIJLKUGMUDHPGB-UHFFFAOYSA-N	321.329	0.870	0	40	DCAB	
CC(=O)Nc1nc(CN2CCN(C[C@@H](C)O)[C@H](C)C2)cs1	71864146	ITXUHLBNHNDTKD-GHMZBOCLSA-N	312.439	0.988	0	40	DCAB	
CC[C@H](O)CN1CCN(C(=O)[C@@H](C)S(=O)(=O)C(C)C)CC1	71881144	RBAGXJARKDJCSA-OLZOCXBDSA-N	320.455	0.113	0	40	DCAB	
Cc1cc(NC(=O)CNC[C@H]2CCCN2c2cccnn2)no1	72276713	SRLRBHVMIHIORR-GFCCVEGCSA-N	316.365	0.970	0	40	DCAB	
CCc1nnsc1C(=O)N1CCN([C@@H]2CCC[C@H]2O)CC1	78788537	UYISQXSDHSCOKT-VXGBXAGGSA-N	310.423	0.772	0	40	DCAB	
Cc1nc(SCCN2C(=O)CCC2=O)sc1CC(N)=O	31447722	ZBNULMHWNHSHDD-UHFFFAOYSA-N	313.404	0.720	0	40	DCAB	
COc1ccc(S(=O)(=O)NCCCn2cncn2)cc1F	45742776	RXVUQYNDMFJLTB-UHFFFAOYSA-N	314.342	0.794	0	40	DCAB	
CN(C)c1ncccc1NC(=O)CCN1CCCS1(=O)=O	193469781	ZKXPFGVMLDELFI-UHFFFAOYSA-N	312.395	0.512	0	40	DCAB	
CCN1CCC[C@H]1CNC(=O)Cn1nc2c(cc1=O)CCCC2	95480068	FSUXGFFXCZUHGG-AWEZNQCLSA-N	318.421	0.723	0	40	DCAB	
CN(C)C(=O)N1CC[C@]2(C1)CN(c1cccnc1)C(=O)CN2C	96050339	IDGRGBLYHSBHBU-INIZCTEOSA-N	317.393	0.486	0	40	DCAB	
Cc1noc([C@H]2C[C@H]3OCC[C@H]3N(C(=O)c3ccnnc3)C2)n1	96057633	LXTKQPOAXGDAFN-YNEHKIRRSA-N	315.333	0.955	0	40	DCAB	
CN(C)C(=O)CN1CCC[C@@]2(CCN(c3ncc(F)cn3)C2)C1	96215327	YPDFSDWPZMDGGV-MRXNPFEDSA-N	321.400	0.996	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CO[C@@H]2CN(CCc3ccccc3)C[C@@H]21	247510372	IELQIPRHPRWBHG-BZUAXINKSA-N	324.446	0.725	0	40	DCAB	
O=C(c1ccc(F)cc1)N1CC[C@](O)(CN2CCOCC2)C1	257201135	AGLOOAGYRMRBPU-INIZCTEOSA-N	308.353	0.735	0	40	DCAB	
CS(=O)(=O)c1cn[nH]c1[C@H]1CCN(Cc2cnccn2)C1	257324818	WQHYSWDDDDKJGH-JTQLQIEISA-N	307.379	0.593	0	40	DCAB	
Cc1cnn(CC(=O)NC[C@@]2(O)CCN(c3ccccn3)C2)c1	257206679	BEMRHDGPFVUTEH-INIZCTEOSA-N	315.377	0.344	0	40	DCAB	
O=C(CN1CCN(C[C@H](O)C2CC2)CC1)NC1CCCCC1	85436831	CPIBOGVUSJSQEN-INIZCTEOSA-N	309.454	0.824	0	40	DCAB	
COC(=O)[C@H]1c2ccsc2CCN1C(=O)[C@H]1CC(=O)N(C)C1	90608636	DWRPOCQSRLDXIZ-TVQRCGJNSA-N	322.386	0.825	0	40	DCAB	
Cn1cc(-c2cncc(CNC(=O)c3ccc(=O)n(C)n3)c2)cn1	390829876	HFSNLNIJOPJGAX-UHFFFAOYSA-N	324.344	0.506	0	40	DCAB	
CNC(=O)CC[C@@]1(O)CCCN(C(=O)c2ccnn2C(C)C)C1	585279491	ZTGQFHCCDAWNIE-INIZCTEOSA-N	322.409	0.957	0	40	DCAB	
COC[C@@]1(C)NC(=O)N(CC(=O)N(C)c2ccccc2)C1=O	66084204	PLCNTCPGCQTIAM-OAHLLOKOSA-N	305.334	0.606	0	40	DCAB	
CC1=C(C(N)=O)C(c2ccc3c(c2)OCO3)C(C(N)=O)=C(C)N1	19418620	MGMRIJZKSYXTJW-UHFFFAOYSA-N	315.329	0.621	0	40	DCAB	
Cc1c(CC(=O)NCC(=O)O)c(=O)oc2cc(O)cc(O)c12	20610273	DFOXPFQTVADXSY-UHFFFAOYSA-N	307.258	0.256	0	40	DCAB	biogenic
O=S1(=O)C[C@@H](NC[C@H](c2ccccc2)N2CCCC2)[C@@H](O)C1	23248952	FZQXFCKUFDXIGB-OAGGEKHMSA-N	324.446	0.571	0	40	DCAB	
Cc1ccc(C(=O)N2CCO[C@]3(COCC(=O)N(C)C3)C2)cn1	2037984528	DVFHIXCEBHAOEP-INIZCTEOSA-N	319.361	0.090	0	40	DCAB	
CC(C)C(=O)N[C@H]1COC2(CCN(C(=O)C3CC(O)C3)CC2)C1	1614946745	CQRXNRCUIRYUOB-ROKHWSDSSA-N	324.421	0.680	0	40	DCAB	
CC(C)N1CCO[C@@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)CC[C@@H]2C1	1565546405	AIYLYJTXHCSJSI-LJIZCISZSA-N	308.422	0.837	0	40	DCAB	
CS(=O)(=O)N1CC[C@@H]2CN(C(=O)c3cccc(F)c3)C[C@@H]21	1565543230	YGNXZDBCNYZESK-YPMHNXCESA-N	312.366	0.932	0	40	DCAB	
O=C(CNC(=O)c1ccc(=O)[nH]c1)NCCc1cccs1	42384854	SCZOOGHVXFEEAM-UHFFFAOYSA-N	305.359	0.525	0	40	DCAB	
COC(=O)C1=NO[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12	100165759	BLARNBWXGUKFJQ-PSASIEDQSA-N	308.677	0.757	0	40	DCAB	
CCOC(=O)N1CCN(CC(=O)NCCCOC(C)C)CC1	40465750	OJUDXGVBXWHKIK-UHFFFAOYSA-N	315.414	0.692	0	40	DCAB	
CCN(CC)S(=O)(=O)NCc1cccnc1-n1cncn1	40527739	QCAIRVYVDULGLO-UHFFFAOYSA-N	310.383	0.339	0	40	DCAB	
O=C1c2ccccc2C(=O)N1[C@@H]1C(=O)N2CCS[C@@]12C(=O)O	6476142	YYHOFRYMSLNZGT-YMTOWFKASA-N	318.310	0.021	0	40	DCAB	
COCCn1c(SCc2nc(N)nc(N)n2)nc(C)c1C	46028817	RVDDDZJQAVOSPW-UHFFFAOYSA-N	309.399	0.788	0	40	DCAB	
Cn1ccc(CN2CCC(CN3CCOCC3)CC2)cc1=O	51960054	CODHYCMQBARKMS-UHFFFAOYSA-N	305.422	0.930	0	40	DCAB	
CCCOC(=O)c1ccc(NC(=O)c2cc(=O)[nH]c(=O)[nH]2)cc1	8185290	IQQYKGUGARGMDF-UHFFFAOYSA-N	317.301	0.882	0	40	DCAB	
CCN1CCN(C(=O)[C@H](Cc2ccccc2)n2cnnn2)CC1	54483312	KJDVEUMQGRQKHL-HNNXBMFYSA-N	314.393	0.621	0	40	DCAB	
CC(C)N1C[C@H](C(=O)N2CCN(c3ccncc3)CC2)CC1=O	47429168	GLIUOZPQVVKBCB-CQSZACIVSA-N	316.405	0.987	0	40	DCAB	
Cn1cc(CCC(=O)N2CCN(C(=O)c3ccco3)CC2)cn1	54815062	VDUMKBVWFCRPHV-UHFFFAOYSA-N	316.361	0.930	0	40	DCAB	
Cc1cc(-c2nn3c(CN4CCOCC4)nnc3s2)n[nH]1	57524462	WGKIBQJYJMGQPQ-UHFFFAOYSA-N	305.367	0.717	0	40	DCAB	
Cc1ccc(S(=O)(=O)N[C@H](C)Cn2cccn2)cc1C(N)=O	44935925	XXDHJKZXFKYCHH-LLVKDONJSA-N	322.390	0.657	0	40	DCAB	
CN(CC1CCCC1)C(=O)CNS(=O)(=O)c1cnn(C)c1	64089352	GXIFBKRWYPXYFD-UHFFFAOYSA-N	314.411	0.347	0	40	DCAB	
COCCN1CCCN(C(=O)NCc2nnc3n2CCC3)CC1	65423381	FPAWDXAGGLDTKX-UHFFFAOYSA-N	322.413	0.088	0	40	DCAB	
CCN(CC)c1ccc(C(=O)OCC(=O)NC(=O)NC)cn1	65670706	QFZASKHPKMYLES-UHFFFAOYSA-N	308.338	0.540	0	40	DCAB	
O=C1NC(=O)[C@@H](CC(=O)N2CCC[C@H]2Cc2cccc(F)c2)N1	71821297	RCARWTYPOHKXJO-QWHCGFSZSA-N	319.336	0.957	0	40	DCAB	
CCCNC(=O)CCNc1cc(N2CCC[C@H]2CO)ncn1	72276159	HZQSMWUNFMTVHF-LBPRGKRZSA-N	307.398	0.766	0	40	DCAB	
CSC1=NCCN1C(=O)Cn1c(=O)[nH]c2ccccc2c1=O	72297905	UICNPYMOTHIYBW-UHFFFAOYSA-N	318.358	0.251	0	40	DCAB	
O=C(CN1CCS(=O)(=O)CC1)OCCCOC1CCCC1	97143647	USPQNDSVQSGKLA-UHFFFAOYSA-N	319.423	0.609	0	40	DCAB	
NC(=O)Cn1cc(C(=O)N2CCCC[C@H]2c2nccs2)nn1	76042991	VXLKIEHVZZPSLX-JTQLQIEISA-N	320.378	0.587	0	40	DCAB	
CC1(C)S[C@H](CNC(=O)[C@H](N)c2ccccc2)N[C@H]1C(=O)O	95698958	PIIGZYMBHCDKIJ-UTUOFQBUSA-N	323.418	0.697	0	40	DCAB	
Cc1oc(C)c(S(N)(=O)=O)c1C(=O)N1CCN(C)C[C@@H]1C	89505515	XKNVUSFZLXCTRP-QMMMGPOBSA-N	315.395	0.320	0	40	DCAB	
CN(C)C(=O)NC[C@@H]1CO[C@@H]2CN(c3ncc(F)cn3)C[C@@H]21	306135488	OSIPWLUIAKUWHF-YUSALJHKSA-N	309.345	0.338	0	40	DCAB	
Cn1ccc(C(=O)N2CCO[C@H](c3ccc(C(N)=O)cn3)C2)n1	72388061	WMBWCBANQNWRBT-ZDUSSCGKSA-N	315.333	0.128	0	40	DCAB	
Cc1cc(=O)n(CC(=O)NCc2ccc3c(c2)OCO3)cn1	38509428	DIRKSWOFQMQFMN-UHFFFAOYSA-N	301.302	0.597	0	40	DCAB	
COC(=O)[C@H](C)N(C(=O)C(C)(C)C)[C@@H]1CCS(=O)(=O)C1	32641299	HPZDCJUKMKHBBP-VHSXEESVSA-N	305.396	0.610	0	40	DCAB	
CN(C(=O)c1ccc(-n2cncn2)cc1)[C@H]1CCS(=O)(=O)C1	44889006	JSKZPCLMOFJWKG-ZDUSSCGKSA-N	320.374	0.526	0	40	DCAB	
CC(C)n1cc(S(=O)(=O)N2CCO[C@H](CC(=O)O)C2)cn1	570925745	HCTPBTZWWKLOQT-SNVBAGLBSA-N	317.367	0.328	0	40	DCAB	
CC(C)N1CCC(NC(=O)[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)O)CC1	225752017	FOPIUUQCEONBBN-CRWXNKLISA-N	308.378	0.630	0	40	DCAB	
C[C@@H]1CCCN(C(=O)CN(C)S(=O)(=O)c2cccnc2)C1	40515796	LDGBWJKESQBQJK-GFCCVEGCSA-N	311.407	0.961	0	40	DCAB	
COCCO[C@H]1CCN(CC(=O)N(C)C)[C@H]1Cc1cnn(C)c1	96200665	WIMSZNOUDYQWSZ-GJZGRUSLSA-N	324.425	0.157	0	40	DCAB	
CCS(=O)(=O)N1CC2(CCN(C(=O)c3cccnc3)C2)C1	96046475	ZOEOIXPDWDFTJB-UHFFFAOYSA-N	309.391	0.579	0	40	DCAB	
CN(C)[C@@H]1CCCN(S(=O)(=O)c2cccc3nonc23)C1	96476647	GVPQPTUSVWDEQN-SNVBAGLBSA-N	310.379	0.938	0	40	DCAB	
CCN(CCO)c1nc(N2CCCC2)nc(N2CCCC2)n1	96453167	LXBFDLBPCJKALM-UHFFFAOYSA-N	306.414	0.891	0	40	DCAB	
Cc1nc(O)cc([C@H]2CN(CC3(O)CCOCC3)CCO2)n1	257266340	MCOYPGWQDDUULC-CYBMUJFWSA-N	309.366	0.405	0	40	DCAB	
Cn1cc(N2C[C@]3(CCN(C(=O)C4(F)CC4)C3)CC2=O)cn1	585101554	CINPJNDDKQUXOO-CQSZACIVSA-N	306.341	0.878	0	40	DCAB	
CNC(=O)C[C@]1(COC)CCCN1C(=O)c1ccnc(NC)c1	585278991	XQGNIEHRBRYIQB-INIZCTEOSA-N	320.393	0.881	0	40	DCAB	
Cc1cc(NC(=O)[C@H](C)N2CCN(c3ncccn3)CC2)no1	57752314	WTEQOLXZNSGRAC-LBPRGKRZSA-N	316.365	0.922	0	40	DCAB	
CC[C@@H](O)CN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1	69842526	HWOOLXRSFWNCPR-CYBMUJFWSA-N	306.362	0.944	0	40	DCAB	
O=S(=O)(C[C@H]1CCCO1)N[C@@H]1CCCCC12OCCO2	95443795	QYPYZQBWOVVSMV-VXGBXAGGSA-N	305.396	0.771	0	40	DCAB	
Cc1nn(C)cc1S(=O)(=O)N1CCC(CC(=O)O)CC1	12398092	GPNBNSAAZAOGDK-UHFFFAOYSA-N	301.368	0.604	0	40	DCAB	
CO[C@H]1[C@H](CNC(=O)CCCn2cccn2)COC[C@H]1OC	643585464	MXRFXURNMOUFMS-NFAWXSAZSA-N	311.382	0.456	0	40	DCAB	
CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)Cc1ccc2c(c1)CCC2	1848352410	LPLSBMFPIRPBJV-CVEARBPZSA-N	315.417	0.510	0	40	DCAB	
CC(=O)O[C@]12[C@H]3[C@@H]4[C@@H]1[C@@H]1[C@@H]2[C@@H]3[C@]1(Br)C41OCCO1	239563205	XZCCOLJFEOMFTM-VCERDWIISA-N	313.147	0.930	0	40	DCAB	
CCN1CCN(CC(=O)Nc2ccc(Cl)cc2)C(=O)C1=O	4326289	AVLRALSJDXDFTO-UHFFFAOYSA-N	309.753	0.969	0	40	DCAB	
O=C1NC(=O)[C@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)N1	11332220	YZWBKKDGCMIOAW-LBPRGKRZSA-N	320.324	0.072	0	40	DCAB	
C[C@@H]1COCCN1C(=O)NCc1ccnc(N2CCOCC2)c1	45845314	ABZQZJQNNCURJN-CYBMUJFWSA-N	320.393	0.849	0	40	DCAB	
CCS(=O)(=O)NCCNS(=O)(=O)c1ccc(C)cc1	7068727	WKTKONUNQWGYMV-UHFFFAOYSA-N	306.409	0.213	0	40	DCAB	
COc1cc(N2CCN(c3ccc4nncn4n3)CC2)ncn1	133323945	HKASIGUPPUJZTQ-UHFFFAOYSA-N	312.337	0.250	0	40	DCAB	
CCN(CC)C(=O)CN1CCN(c2cc(C)nc(N)n2)CC1	54104330	GKZALLXRRXDJKO-UHFFFAOYSA-N	306.414	0.358	0	40	DCAB	
CC(=O)N1CCC(C(=O)N(C)Cc2nnc3n2CCC3)CC1	42749704	QDNVYVWTMYLMFE-UHFFFAOYSA-N	305.382	0.441	0	40	DCAB	
CCCNC(=O)[C@@H](C)N1CCC(NC(=O)c2cnn(C)c2)CC1	47951971	NSAUEUZHWHLVCY-GFCCVEGCSA-N	321.425	0.529	0	40	DCAB	
CN(Cc1cnn(C)c1)C(=O)CNC(=O)c1ccccc1F	25047673	JRIZFYBKOZGZCX-UHFFFAOYSA-N	304.325	0.948	0	40	DCAB	
Cc1cc(CN(C)C(=O)CN(C)c2ncnc3[nH]cnc23)no1	56889491	QNASYCOSNRXIIE-UHFFFAOYSA-N	315.337	0.744	0	40	DCAB	
CNC(=O)c1ccc(=O)n(CC(=O)Nc2cccc(F)c2)c1	58158554	IPMCYDLRABDFKF-UHFFFAOYSA-N	303.293	0.986	0	40	DCAB	
C[C@@H](C(=O)N(C)Cc1nc2ccccc2c(=O)[nH]1)S(C)(=O)=O	44966886	GZEXMEJLDINMOS-VIFPVBQESA-N	323.374	0.315	0	40	DCAB	
O=C(N[C@H]1CCN(C2CC2)C1)[C@@H]1CCCN(C(=O)C2CC2)C1	58421051	NCRLLQIQJBMJGZ-KGLIPLIRSA-N	305.422	0.988	0	40	DCAB	
CCCCn1nnnc1CN1CCO[C@@H](Cn2cc(C)cn2)C1	69455594	XZSRWZOICXWSDM-CQSZACIVSA-N	319.413	0.879	0	40	DCAB	
CN(C)c1ncnc2c1CN(C[C@H](O)Cn1cccn1)CC2	65453742	RKZDKUIWAPXBIW-LBPRGKRZSA-N	302.382	0.158	0	40	DCAB	
CCC[C@H](C)NC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C	18185111	GZFJXGGVNPMRTE-JTQLQIEISA-N	321.381	0.129	0	40	DCAB	
Cc1cnn(CC(=O)N2CCN(C[C@@H](O)C(C)(C)C)CC2)c1	69952038	XHGWMBFJVKKUMF-CQSZACIVSA-N	308.426	0.743	0	40	DCAB	
CCNS(=O)(=O)[C@H]1CCN(C[C@@H](C)Cc2ccnn2C)C1	96009255	LFCDOXOSGOEENP-JSGCOSHPSA-N	314.455	0.612	0	40	DCAB	
Cc1cc(C(=O)OCc2nc(N)nc(N)n2)c2c(C)noc2n1	9316103	KOCHTWQKLQFVDR-UHFFFAOYSA-N	315.293	0.546	0	40	DCAB	
CC(C)N1C[C@@H](C(=O)N2CCC[C@@H](n3cncn3)C2)CC1=O	72234838	JNVUMQDKJFXUMJ-QWHCGFSZSA-N	305.382	0.699	0	40	DCAB	
CC(C)(C)c1cn2c(n1)CC[C@H](NC(=O)Cn1cnnn1)C2	97199193	GQMFTINYNKRFTJ-JTQLQIEISA-N	303.370	0.298	0	40	DCAB	
C[C@H](CNC(=O)[C@H]1COCC(=O)N1Cc1ccccc1)N(C)C	89900644	PTPOBXMOUSSRFQ-UKRRQHHQSA-N	319.405	0.480	0	40	DCAB	
Cc1nc(CN2CCCN(CC(=O)N(C)CC3CC3)CC2)no1	75603202	UPXREZIXLMPCJI-UHFFFAOYSA-N	321.425	0.754	0	40	DCAB	
CCCCn1nnnc1CN1CCc2nn(CC)c(=O)cc2C1	76064467	ACNFUBVLUICVSW-UHFFFAOYSA-N	317.397	0.608	0	40	DCAB	
Cc1csc(S(=O)(=O)CC(=O)N2C[C@@H](C)O[C@H](C)C2)n1	76926150	RFSGEZLJRXRRPV-NXEZZACHSA-N	318.420	0.861	0	40	DCAB	
Cc1ccc(C(=O)NC[C@H]2CN(CC(C)C)CCO2)c(=O)[nH]1	75118570	IGGKDWRTNACFIJ-ZDUSSCGKSA-N	307.394	0.770	0	40	DCAB	
CC[C@@H](C(=O)Nc1ccn([C@H]2CCNC2)n1)N1CCCC1=O	548018864	IZPXTCYYIICWFY-RYUDHWBXSA-N	305.382	0.757	0	40	DCAB	
CS(=O)(=O)NC[C@H]1CO[C@@H]2CN(Cc3ccsc3)C[C@H]12	306131624	KKJDJHTXNJPBAZ-YNEHKIRRSA-N	316.448	0.744	0	40	DCAB	
COc1ncccc1NC(=O)C[C@@H](CN1CCOCC1)C(=O)O	72403599	FVZDFSMNXIDTIA-NSHDSACASA-N	323.349	0.452	0	40	DCAB	
Cc1c[nH]nc1[C@@H]1CCCCN1C(=O)CNS(C)(=O)=O	72386055	NKPLMWODNVJFRC-JTQLQIEISA-N	300.384	0.321	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)C1(CN)CN	218144169	HUUCMBCUMFBAET-QWHCGFSZSA-N	312.391	0.220	0	40	DCAB	
O=S(=O)(N1CCOCC1)N1CCC[C@@H](c2ccncc2)C1	72368858	HEPGLNIFMZJIHP-CQSZACIVSA-N	311.407	0.838	0	40	DCAB	
CNC(=O)[C@H](CC(C)C)NC1=NS(=O)(=O)c2ccccc21	45163797	OTCQOJCJRHWWPT-NSHDSACASA-N	309.391	0.886	0	40	DCAB	
Cc1cc(C(=O)N2CCC3(CC2)OCC(=O)N(C)[C@H]3C)no1	96201516	BQIBWBWTJMXCEG-NSHDSACASA-N	307.350	0.835	0	40	DCAB	
CN(C)CCOCc1nnc2n1CCN(Cc1ccco1)C2	96084415	YTTLTUQEKCXKFE-UHFFFAOYSA-N	305.382	0.965	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CC[C@@H]3[C@@H]2CC(=O)N3C)cc1	96183779	FLXDGZFPAXHUGY-OLZOCXBDSA-N	310.375	0.689	0	40	DCAB	
C[C@H]1COC[C@@H](C)N1C(=O)CCn1nc2ccccn2c1=O	96419091	YKOXBFYOIZOSGK-TXEJJXNPSA-N	304.350	0.522	0	40	DCAB	
COC(=O)c1cn(-c2ccc(S(=O)(=O)N(C)C)cn2)cn1	98212159	OMCBRUNBOHZXCP-UHFFFAOYSA-N	310.335	0.304	0	40	DCAB	
CC(=O)N1[C@H]2CCN(Cc3[nH]cnc3C)C[C@@H]2C[C@]1(C)CO	257338343	YWYOYFGLKDCWJB-CWRNSKLLSA-N	306.410	0.912	0	40	DCAB	
CN(C)C[C@]1(O)CCN(C(=O)CN(C)Cc2cccnc2)C1	257224202	FASKOURNBOCGEG-MRXNPFEDSA-N	306.410	0.038	0	40	DCAB	
CCO[C@@H]1C[C@](NC(=O)c2nccnc2N)(C(=O)O)C1(C)C	262688450	BKKAGEQNSUMWGF-CLAHSXSESA-N	308.338	0.447	0	40	DCAB	
CC1=NNC(=O)[C@H]1CCNC(=O)c1c(C2CCC2)cnn1C	585102493	LRJVAKUOTUWYCL-NSHDSACASA-N	303.366	0.929	0	40	DCAB	
CN(C)S(=O)(=O)/C=C/c1ccc(S(=O)(=O)N(C)C)s1	68675329	CVSLCKSGTLUKIQ-BQYQJAHWSA-N	324.449	0.861	0	40	DCAB	
COCCn1cnnc1[C@@]1(C)CCCN(S(C)(=O)=O)C1	72385117	XGJHQLSCXAOINV-LBPRGKRZSA-N	302.400	0.238	0	40	DCAB	
COCc1cn([C@@H]2CCN(C(=O)NC3CCOCC3)C2)nn1	1565522329	MOUGRBUOSZVCPB-CYBMUJFWSA-N	309.370	0.560	0	40	DCAB	
Cc1cn([C@H]2CN(Cc3ncccc3C)C[C@@H]2O)c(=O)nc1O	1615190250	DXXSFQYPMAZYKN-KBPBESRZSA-N	316.361	0.379	0	40	DCAB	
Cc1ccc(C(=O)OCC(=O)N2CCC[C@H](C(N)=O)C2)cn1	24131398	POROUIZMNSTCCH-LBPRGKRZSA-N	305.334	0.271	0	40	DCAB	
CCn1ccc(C(=O)NCc2nnc3ccc(OC)nn23)n1	244983843	ITDZIGBZUDXWNX-UHFFFAOYSA-N	301.310	0.279	0	40	DCAB	
Cc1cc(CC(=O)N2CC[C@H]3COCC(=O)N(C)[C@H]3C2)on1	2037984629	HWTMSEOAGHFKMS-AAEUAGOBSA-N	307.350	0.231	0	40	DCAB	
CCN1CCO[C@@H]2CN(C(=O)c3cccc(=O)n3C)CC[C@@H]2C1	1565550465	DJLZFJNHOFQXOT-UKRRQHHQSA-N	319.405	0.568	0	40	DCAB	
CN(C)Cc1noc2c1C[C@H](NC(=O)c1ccnnc1)CC2	2055732397	HFFVAQZZIOBTIE-LLVKDONJSA-N	301.350	0.814	0	40	DCAB	
C[C@H](CN1CCOCC1)NS(=O)(=O)c1cc(F)cc(F)c1	40528158	VGRLCBFNZGPVSF-SNVBAGLBSA-N	320.361	0.964	0	40	DCAB	
COC(=O)c1nc(N)nc(C(=O)OC)c1C(=O)c1cccnc1	1587999	RSIGBBDMSQIDJF-UHFFFAOYSA-N	316.273	0.258	0	40	DCAB	
COc1cccc(C(=O)N2CCC[C@@H](NS(C)(=O)=O)C2)c1	29207368	ZRVMOWHMMRADSI-GFCCVEGCSA-N	312.391	0.849	0	40	DCAB	
CNc1nc(N2CCN(C=O)CC2)nc2c1C(=O)C[C@H](C)C2	10157640	GDGGFMGNIJSCKL-SNVBAGLBSA-N	303.366	0.562	0	40	DCAB	
C[C@H](NC(=O)COC(=O)C1=NNC(=O)CC1)[C@H]1C[C@H]2CC[C@H]1C2	102237481	GPXKVUZWIBVMRS-FIQHERPVSA-N	321.377	0.737	0	40	DCAB	
Cc1nc(N2CCN(S(C)(=O)=O)CC2)c2c(n1)c(C)nn2C	28559363	BTTYFJXALBFICK-UHFFFAOYSA-N	324.410	0.062	0	40	DCAB	
NC(=O)C1(CNC(=O)Cc2ccc3c(c2)CCO3)CCOCC1	52743891	QQBYLVYDVOSDQS-UHFFFAOYSA-N	318.373	0.562	0	40	DCAB	
C[C@]1(c2ccccc2)NC(=O)N(CC(=O)NCC2CC2)C1=O	42082769	SWLNDXBNHNUSBC-MRXNPFEDSA-N	301.346	0.980	0	40	DCAB	
O=C1CN(C(=O)CCC(=O)c2ccc3c(c2)OCCO3)CCN1	46867558	XJUHGLYTKMNXMO-UHFFFAOYSA-N	318.329	0.379	0	40	DCAB	
COc1cc(CCC(=O)N2CCNC(=O)CC2)cc(OC)c1	54547532	KVYCNMSTLLXVST-UHFFFAOYSA-N	306.362	0.985	0	40	DCAB	
Cn1cc(S(=O)(=O)N2CCN(Cc3cccnc3)CC2)cn1	44937280	QFFHUSSQDVWLPK-UHFFFAOYSA-N	321.406	0.322	0	40	DCAB	
CCCOCC(=O)N[C@H](C)c1cccc(S(N)(=O)=O)c1	58392708	VKGBLSCWTYRKNA-SNVBAGLBSA-N	300.380	0.938	0	40	DCAB	
Cc1cc(C)n(C[C@@H]2CN(Cc3nnnn3C3CC3)CCO2)n1	69351304	CHCNOWYBTYCIIQ-AWEZNQCLSA-N	317.397	0.722	0	40	DCAB	
CN(CC(N)=O)C(=O)[C@@H](c1ccccc1)N1CCSCC1	58806832	AMPZGCJGTPKEOY-CQSZACIVSA-N	307.419	0.720	0	40	DCAB	
C[C@H](OC(=O)CCn1c(=O)oc2ccccc21)C(=O)NC(N)=O	17600304	DCMALYLVMQQPJK-QMMMGPOBSA-N	321.289	0.111	0	40	DCAB	
CCOCCO[C@H](C)C(=O)NCCNC(=O)Cc1ccccc1	65550938	QYKHVXVYPDUMQU-CQSZACIVSA-N	322.405	0.903	0	40	DCAB	
Cc1csc(=O)n1CCOC(=O)c1nc2nccc(C)n2n1	14159857	VDRZHYONOYWBIS-UHFFFAOYSA-N	319.346	0.821	0	40	DCAB	
Nc1nonc1C(=O)NCCNC(=O)c1cccc(Cl)c1	4516976	ZYWMNLWMTBBOLE-UHFFFAOYSA-N	309.713	0.465	0	40	DCAB	
Cc1cc(=O)oc2cc(OCC(=O)N3CCNC(=O)C3)ccc12	8707510	PNLMAOOGVIYZDS-UHFFFAOYSA-N	316.313	0.439	0	40	DCAB	
Cn1cnnc1SCC(=O)N1CCN(c2ccccn2)CC1	7077095	MTABTJLAGKXHML-UHFFFAOYSA-N	318.406	0.651	0	40	DCAB	
COc1cc(C(=O)N2CCOCC2)cc(OC)c1OCC(N)=O	15630300	AGXCBWLAKPEFJC-UHFFFAOYSA-N	324.333	0.040	0	40	DCAB	
O=C(Cc1ccccn1)N1CCN(C(=O)C[C@@H]2CCCO2)CC1	71799490	IWMGMORVLWSCLZ-HNNXBMFYSA-N	317.389	0.864	0	40	DCAB	
O=C1CCN(C(=O)C[C@@H]2Sc3ccccc3NC2=O)CCN1	71839610	WLDZYBHDMPDHHX-LBPRGKRZSA-N	319.386	0.838	0	40	DCAB	
NC(=O)[C@@H]1CCC[C@H]1NS(=O)(=O)Cc1ccccc1F	76061967	JANBJSIEAJJEOD-ZYHUDNBSSA-N	300.355	0.899	0	40	DCAB	
CCCOC(=O)CCCCc1nc2c([nH]1)c(=O)[nH]c(=O)n2C	95469494	NUPYTKXITDSLEC-UHFFFAOYSA-N	308.338	0.616	0	40	DCAB	
CCN(CC)c1ccc(NC(=O)C[C@H]2NC(=O)NC2=O)cn1	97915056	RJSMPPZPZXZTRV-SNVBAGLBSA-N	305.338	0.464	0	40	DCAB	
CCNS(=O)(=O)c1ccc(NCCOC)c(C(=O)O)c1	217539153	OYFUMVMUIBANSX-UHFFFAOYSA-N	302.352	0.741	0	40	DCAB	
Cn1c(=O)cc(C(=O)N[C@@H]2CCS(=O)(=O)C2)c2ccccc21	74715062	UQDAVXLTADOOSY-SNVBAGLBSA-N	320.370	0.455	0	40	DCAB	
Cn1ccnc1N1CCC(NC(=O)CSCC(=O)O)CC1	566225169	XDPDDVDNUBLROA-UHFFFAOYSA-N	312.395	0.323	0	40	DCAB	
COc1ccc(CNC(=O)Cc2c(C)[nH]c(=O)[nH]c2=O)cc1	44441025	YYMAYDFHEQHCBB-UHFFFAOYSA-N	303.318	0.239	0	40	DCAB	
CC(=O)N1CC[C@H]2OCC[C@@]2(C(=O)NCc2cnc(C)cn2)C1	96038803	VZEOFIGXIBMIPF-GDBMZVCRSA-N	318.377	0.429	0	40	DCAB	
COCCNC(=O)[C@H]1CN(c2ncccn2)C[C@H]2OCC[C@H]21	96041135	XTJNLLNEAPXWFL-RWMBFGLXSA-N	306.366	0.081	0	40	DCAB	
O=C1CO[C@]2(COCCN(c3ncccn3)C2)CN1CC1CC1	96241214	IPXKXPLVRZOHQV-INIZCTEOSA-N	318.377	0.321	0	40	DCAB	
CCN1C(=O)CC[C@@H]2[C@H]1CCN2S(=O)(=O)c1cn(C)cn1	96186205	MVPBFZSKEJGKFW-GHMZBOCLSA-N	312.395	0.194	0	40	DCAB	
COC[C@@H]1CCS(=O)(=O)C12CN(Cc1cc(C)nn1C)C2	248037019	NCYBZVBYOJEJKU-LBPRGKRZSA-N	313.423	0.364	0	40	DCAB	
NC(=O)[C@@H]1CN(C(=O)c2cccnc2)CCN1Cc1ccccc1	257302366	SCPZEFBRVZJABR-INIZCTEOSA-N	324.384	0.894	0	40	DCAB	
Cc1cc(C)n(CCCC(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)n1	257299161	ROYXWJZJMWBYJQ-HZPDHXFCSA-N	320.437	0.948	0	40	DCAB	
Cn1nccc1C(=O)N1CCC[C@H](Cc2nccnc2N)C1	257297226	RGKKSCGFIWQQRA-LLVKDONJSA-N	300.366	0.887	0	40	DCAB	
COc1ccccc1C(=O)N1CCN(C)C[C@@H]1C(=O)N(C)C	257336897	YQMNIYHBBIVYDT-CYBMUJFWSA-N	305.378	0.540	0	40	DCAB	
Cc1ccc(C)c(CC(=O)N[C@H]2CCCN(CC(N)=O)C2)c1	69739361	KTRRBJXTEBTSKT-HNNXBMFYSA-N	303.406	0.912	0	40	DCAB	
NC(=O)NC(=O)CCn1cc(I)cn1	95438744	ANBDXHVMBRBBGG-UHFFFAOYSA-N	308.079	0.073	0	40	DCAB	
CCc1n[nH]c([C@@H]2CN(CCCS(C)(=O)=O)CCO2)n1	89289836	FXKMUOHBPVYRCZ-JTQLQIEISA-N	302.400	0.175	0	40	DCAB	
COC(=O)[C@H]1CS[C@@H](CC(=O)Nc2ccccc2)C(=O)N1	5031799	HPOZRNFHYXHELK-MNOVXSKESA-N	308.359	0.788	0	40	DCAB	
Cc1ncnc(N2CCO[C@H](C(=O)N3CCOCC3)C2)c1C	1889101230	XBNZJACVIVQWEV-ZDUSSCGKSA-N	306.366	0.157	0	40	DCAB	
O=C(c1cnco1)N1CC[C@H]2C[C@]21C(=O)NCc1cccnc1	2056223818	DPTBVPHFOFLUIN-BLLLJJGKSA-N	312.329	0.991	0	40	DCAB	
Cn1cnc(C(=O)N2CCc3ncnc(NC4CC4)c3CC2)n1	1565544527	KCGHWBCJLCOSLJ-UHFFFAOYSA-N	313.365	0.420	0	40	DCAB	
CCOc1ccc(S(=O)(=O)NCCn2ncccc2=O)cc1	11856351	IXQWQSOSVUUXAK-UHFFFAOYSA-N	323.374	0.621	0	40	DCAB	
CC(C)C(=O)N1CCC(Nc2ccnn2C)(C(=O)N(C)C)CC1	2055746262	HIAJNORGLOHXCT-UHFFFAOYSA-N	321.425	0.937	0	40	DCAB	
C[C@H](N)C(=O)N1CCN(c2ccc(Br)cn2)CC1	37811354	QZFPQDMOGKLAJJ-VIFPVBQESA-N	313.199	0.840	0	40	DCAB	
CCCOC(=O)[C@@H]1[C@H]2C=C[C@]3(CN(C[C@H]4CCCO4)C(=O)[C@H]13)O2	5215805	CWKHMXLOOBRICA-MNLSVMLLSA-N	321.373	0.901	0	40	DCAB	
C[C@@H](c1nc(-c2ccccc2)no1)N1CCN(CC(N)=O)CC1	40487659	HXLYEJAPBAIATJ-LBPRGKRZSA-N	315.377	0.901	0	40	DCAB	
Cc1cc(NC(=O)CN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)no1	100616168	GKMGTYOJLKWUGJ-WTTBSCSTSA-N	303.318	0.953	0	40	DCAB	
Cc1onc(-c2ccccc2)c1C(=O)N1CCO[C@@H](C(N)=O)C1	50857506	OCLFHDCTUJZNOE-GFCCVEGCSA-N	315.329	0.976	0	40	DCAB	
COCCn1cc(NC(=O)NC[C@@H]2CCS(=O)(=O)C2)cn1	45674120	OXYZSFXTWQIZKN-JTQLQIEISA-N	316.383	0.086	0	40	DCAB	
CC(C)NC(=O)CN1C(=O)N[C@@]2(CCOc3ccccc32)C1=O	36704077	AEZFYZSYHSLYIR-MRXNPFEDSA-N	317.345	0.741	0	40	DCAB	
O=C(NCCCn1cccn1)N1CCN(c2ncccn2)CC1	40553520	FLLXONHFTXXSPG-UHFFFAOYSA-N	315.381	0.595	0	40	DCAB	
Cc1nnnn1[C@H](Cc1ccc(F)cc1)C(=O)N1CCOCC1	40540059	OWKPZFMLQQNLSK-CQSZACIVSA-N	319.340	0.763	0	40	DCAB	
CN(CCO)c1ncnc2c1nnn2Cc1ccccc1F	1349134	CUFLXTULCLIXTA-UHFFFAOYSA-N	302.313	0.837	0	40	DCAB	
CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)O)C(C)=O)cc1	1705183	JLGGQACMHRLJKR-UHFFFAOYSA-N	314.319	0.267	0	40	DCAB	
Cc1ccc([C@@H](C)NC(=O)C2CCN(S(N)(=O)=O)CC2)o1	29498172	AMAGJBRDRQRWNL-SNVBAGLBSA-N	315.395	0.681	0	40	DCAB	
C[C@@H](O)CNC(=O)c1nc(CC(=O)Nc2ccccc2)no1	32104829	CNVMOJCUMOTNMP-SECBINFHSA-N	304.306	0.361	0	40	DCAB	
C[C@H]1CCCCN1C(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1	32778292	OQBJSSBYYMSEHF-JTQLQIEISA-N	316.361	0.647	0	40	DCAB	
CC(C)NC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCO2	8058232	HETYGZYGTJOPRK-UHFFFAOYSA-N	314.363	0.261	0	40	DCAB	
CNC(=O)COC(=O)c1ccccc1OCc1noc(C)n1	12078440	YYTMXXQWEBFAQO-UHFFFAOYSA-N	305.290	0.860	0	40	DCAB	
Cc1noc(CCCC(=O)N2CCN(c3cnccn3)CC2)n1	41690945	GEKOCFMTJUFGPM-UHFFFAOYSA-N	316.365	0.840	0	40	DCAB	
O=C(NCCNc1cnccn1)[C@H]1COc2ccccc2O1	47492607	WZWXRHDIENPYKM-CYBMUJFWSA-N	300.318	0.845	0	40	DCAB	
CC(C)N1C[C@@H](C(=O)N2CCN(c3ccncc3)CC2)CC1=O	47429169	GLIUOZPQVVKBCB-AWEZNQCLSA-N	316.405	0.987	0	40	DCAB	
CC(C)CN1CCO[C@@H](CNS(=O)(=O)c2cnn(C)c2)C1	44937339	OWUNYFIDHUZTRX-LBPRGKRZSA-N	316.427	0.055	0	40	DCAB	
CN(Cc1cccnc1)C(=O)[C@@H]1CCCCN1S(C)(=O)=O	44916005	WATZNSMHGNLCHZ-ZDUSSCGKSA-N	311.407	0.854	0	40	DCAB	
Cc1cnn(C[C@H]2CN(c3cc(C)nc4ncnn34)CCO2)c1	69571046	KRMPCUQXZNAQAT-CYBMUJFWSA-N	313.365	0.843	0	40	DCAB	
CCc1noc([C@@H](C)N2CCN(CCN3CCCC3=O)CC2)n1	69443498	YRRCCLCHALRRMZ-CYBMUJFWSA-N	321.425	0.933	0	40	DCAB	
O=C(NCCNS(=O)(=O)c1ccccc1)c1ccncc1	17172981	NABWTJHCKHZKBE-UHFFFAOYSA-N	305.359	0.790	0	40	DCAB	
CN(C)C(=O)c1cnc(N2CCN(CCO)CC2)c(Cl)c1	69780189	YDMQYCDEABADJX-UHFFFAOYSA-N	312.801	0.551	0	40	DCAB	
NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(C(=O)O)cc1F	92114094	LTQHJHLNMZCQAE-SECBINFHSA-N	316.310	0.162	0	40	DCAB	
CCCS(=O)(=O)N1CCCC[C@H]1C(=O)N(C)CCC(=O)O	89960376	HMTGCZYKEYRWFU-NSHDSACASA-N	320.411	0.514	0	40	DCAB	
COCc1nnc(NC(=O)COc2coc(C)cc2=O)s1	72401491	PLXAWBYQGNYUEI-UHFFFAOYSA-N	311.319	0.964	0	40	DCAB	
Cn1c(=O)n(CC(=O)N[C@H]2CCC[C@@H]2C(N)=O)c2ccccc21	76042445	SUQQTYQBXNKETP-QWRGUYRKSA-N	316.361	0.110	0	40	DCAB	
CC(C)n1nnnc1CN1CCC([C@@H](O)c2nccn2C)CC1	95442025	CHPHDKXTXBFEAB-CQSZACIVSA-N	319.413	0.933	0	40	DCAB	
O=C(Cc1noc(CCn2ccnn2)n1)NC1CCCCC1	74117461	ALJCKVISMGCAEL-UHFFFAOYSA-N	304.354	0.895	0	40	DCAB	
Cn1cc(C[C@H]2CCN(CC(=O)NC[C@@H]3CCCO3)C2)cn1	78988329	AMIZPUJHOSIBPB-HIFRSBDPSA-N	306.410	0.580	0	40	DCAB	
CC1CCN(C[C@H](O)Cn2ncc3ncccc3c2=O)CC1	77416499	YQLHMUJAHXVAQD-ZDUSSCGKSA-N	302.378	0.884	0	40	DCAB	
C=CC(=O)N(C)CC(=O)Nc1cn(-c2cccc(OC)c2)nn1	1557215051	SOWYKQRQFHMCCF-UHFFFAOYSA-N	315.333	0.859	0	40	DCAB	
CN(Cc1cccc(O)n1)C(=O)Cc1ccc(-n2cnnn2)cc1	1558514776	SCIZAHSVYONBRO-UHFFFAOYSA-N	324.344	0.964	0	40	DCAB	
CCOC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	33685856	DNLRNEDMRFGGSO-UHFFFAOYSA-N	301.320	0.744	0	40	DCAB	
O=C(NC[C@H]1CCCS1(=O)=O)c1nnc2ccccc2n1	518628354	SMRDNAPKEVCJGL-SECBINFHSA-N	306.347	0.332	0	40	DCAB	
CN1CCN(C(=O)CCc2nc(-c3cccnc3)no2)CC1	46417715	YJJMQJUANFBEAL-UHFFFAOYSA-N	301.350	0.838	0	40	DCAB	
C[C@H](NC(=O)N[C@H]1CCN(CC(F)(F)F)C1)C(=O)N(C)C	144306484	QGWRBWJNAVPIHJ-IUCAKERBSA-N	310.320	0.399	0	40	DCAB	
CN(C)c1nccnc1[C@H]1CN(C(=O)c2c[nH]cn2)CCO1	257278664	ODDASHZHJAPGPU-LLVKDONJSA-N	302.338	0.479	0	40	DCAB	
Cc1c[nH]c([C@@H]2COCCN2C(=O)Cn2nc(C)ccc2=O)n1	257285097	PFQIKFJQPXFMLD-LBPRGKRZSA-N	317.349	0.183	0	40	DCAB	
CS(=O)(=O)c1cn[nH]c1[C@@H]1CCN(C(=O)c2cnccn2)C1	257320254	VVYGLUBAIFCPNO-SECBINFHSA-N	321.362	0.233	0	40	DCAB	
CNC(=O)[C@]1(COC)CCCN1C(=O)[C@H]1CCc2cccnc21	616433151	FJNIOIXIYYWIQS-SUMWQHHRSA-N	317.389	0.865	0	40	DCAB	
Cc1nccc(N2CCN(c3nccn4c(C)nnc34)CC2)n1	353273498	DLTFWPOFPIRLAO-UHFFFAOYSA-N	310.365	0.858	0	40	DCAB	
CNS(=O)(=O)C[C@@H]1CCCN(c2ncccc2C(=O)O)C1	629772185	LGGQAGVJPYVKDP-SNVBAGLBSA-N	313.379	0.545	0	40	DCAB	
Cc1nnc(NC(=S)N[C@]2(C)CCS(=O)(=O)C2)s1	575421313	HUDDOYURYHOJIX-SECBINFHSA-N	306.438	0.710	0	40	DCAB	
Cn1cnc(C(=O)N2C[C@H]3OC[C@@H](CN4CCCC4=O)[C@H]3C2)c1	575405814	JLJIXJIXHVHHNV-YRGRVCCFSA-N	318.377	0.130	0	40	DCAB	
CN(C)C/C=C/C(=O)N1CCO[C@@](CO)(Cc2ccccc2)C1	585289011	CTVSXVLFOMRGKW-YOCVDRLZSA-N	318.417	0.937	0	40	DCAB	
CC(C)C(=O)NC[C@@H]1CCn2nccc2CN1S(C)(=O)=O	585096693	ALUMDUSXFUOWQS-NSHDSACASA-N	314.411	0.189	0	40	DCAB	
CN(CC(=O)NCC(F)(F)F)S(=O)(=O)c1ccccc1	14135260	KNAREDIOMCNMTC-UHFFFAOYSA-N	310.297	0.986	0	40	DCAB	
Cn1cc(NC(=O)CCc2cncc(F)c2)c(=O)n(C)c1=O	97102174	MLVRYLXECDYFES-UHFFFAOYSA-N	306.297	0.189	0	40	DCAB	
O=C(C[C@H](NCCCO)C(=O)O)Nc1ccc(F)cc1F	5258724	LGNIIMXSZVLAPZ-NSHDSACASA-N	302.277	0.719	0	40	DCAB	
CCOC[C@H]1CN(C(=O)NC[C@@H]2CCN(C)C(=O)C2)CCO1	528027754	RXTHYLTXJVOJPH-CHWSQXEVSA-N	313.398	0.302	0	40	DCAB	
CCN1CCN(C(=O)C[C@@H]2CSc3nc(C)cc(=O)n32)CC1	14031440	XXKXTQZUAUQNCL-GFCCVEGCSA-N	322.434	0.753	0	40	DCAB	
CCn1nc(C(=O)Nc2ccc(-n3cnnn3)cc2)ccc1=O	585188519	VADIACPYGYPPBO-UHFFFAOYSA-N	311.305	0.491	0	40	DCAB	
CN1N=C(C(=O)NCc2ccc3c(c2)OCCO3)CCC1=O	21840353	HVXZBBVOPARRHT-UHFFFAOYSA-N	303.318	0.682	0	40	DCAB	
Cc1n[nH]c(C(=O)N2CC[C@@H](C(N)=O)C2)c1Br	54080573	MEMFAPKWVDJOCO-ZCFIWIBFSA-N	301.144	0.428	0	40	DCAB	
Cc1cnc(C(=O)NC[C@H](C(C)C)N2CCN(C)CC2)cn1	42578935	BUXKPDFVPRIFPT-OAHLLOKOSA-N	305.426	0.787	0	40	DCAB	
C[C@H](C(=O)NC[C@@H]1CCCO1)N1CCN(c2nccs2)CC1	54620886	XOLMBBSQYNTWHH-OLZOCXBDSA-N	324.450	0.949	0	40	DCAB	
Cc1cc([C@@H]2CCCN2C(=O)CC[C@H]2NC(=O)NC2=O)no1	44710406	WJVUKYXUBQDVOY-KOLCDFICSA-N	306.322	0.635	0	40	DCAB	
COCCOCC(=O)Nc1ccc(F)c(NS(C)(=O)=O)c1	58173228	AJRYZPDIYRXXIT-UHFFFAOYSA-N	320.342	0.799	0	40	DCAB	
CCN1C(=O)C(=O)N(CCOc2cccc(C(=O)OC)c2)C1=O	58161942	AADCBFNUSPDXNA-UHFFFAOYSA-N	320.301	0.663	0	40	DCAB	
C[C@H](NC(=O)C1CCN(S(C)(=O)=O)CC1)c1cccnc1	44894772	WLRRXONHZAOEJV-NSHDSACASA-N	311.407	0.930	0	40	DCAB	
COc1ccc(CCC(=O)N2CCN([C@@H](C)C(N)=O)CC2)cc1	58225178	TXYWVGDTMMVSCJ-ZDUSSCGKSA-N	319.405	0.646	0	40	DCAB	
C[C@H](NC(=O)NCCCN(C)S(C)(=O)=O)c1ccccn1	44949994	TYKQQQXTLXXLIE-NSHDSACASA-N	314.411	0.723	0	40	DCAB	
CN(C[C@@H]1COc2ccccc2O1)C(=O)CCn1cncn1	48278112	HMFTXXAZDORZGK-GFCCVEGCSA-N	302.334	0.967	0	40	DCAB	
O=C1NCCN1C1CCN(C[C@@H](O)COc2ccccc2)CC1	69374034	RFTGXJCBZRCUMA-OAHLLOKOSA-N	319.405	0.916	0	40	DCAB	
CN(C)[C@@H](CNC(=O)CCN1C(=O)CCC1=O)c1ccccc1	69565929	INHALJBMWCAYRI-AWEZNQCLSA-N	317.389	0.945	0	40	DCAB	
O=S1(=O)N=C(NCc2nnc3n2CCCC3)c2ccccc21	69435772	JEYZZXILUQDPRN-UHFFFAOYSA-N	317.374	0.853	0	40	DCAB	
CN(C)C(=O)CNc1cccc(C(=O)N2CCC[C@@H](O)C2)c1	66825306	ZDJMUNIVFOHBLT-CQSZACIVSA-N	305.378	0.784	0	40	DCAB	
COC(=O)c1c(NC(=O)C(=O)NC[C@@H](C)O)sc(C)c1C	9304913	NOYAYOFJZJCPCK-ZCFIWIBFSA-N	314.363	0.587	0	40	DCAB	
O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2Cc1ccc(F)cc1	9485495	OQNXOTBWPVUGAS-WDEREUQCSA-N	300.380	0.681	0	40	DCAB	
O=C(Cn1c(=O)cnc2ccccc21)N1CCN(C2CC2)CC1	71836766	GTAPWVLQCKAEPA-UHFFFAOYSA-N	312.373	0.703	0	40	DCAB	
C[C@H](NS(C)(=O)=O)C(=O)Nc1ccc(Cn2cccn2)cc1	71890309	SQPBBLGLFGMPCW-NSHDSACASA-N	322.390	0.808	0	40	DCAB	
COCCN(C)S(=O)(=O)N1CC[C@H](Oc2cccnc2)C1	97015603	LGOHQACEYLOWGI-ZDUSSCGKSA-N	315.395	0.358	0	40	DCAB	
O=C1CC[C@@H](NS(=O)(=O)N2CCC[C@@H]2c2ccco2)CN1	78880922	XFSZJCBZJIQNNC-GHMZBOCLSA-N	313.379	0.530	0	40	DCAB	
CCc1nc(NC(=O)CN2CC[C@H](NC(N)=O)C2)sc1C	95447666	CPLOFAAQSZUOSV-VIFPVBQESA-N	311.411	0.695	0	40	DCAB	
CC[C@H](C(N)=O)N1CCN(Cc2nccn2C(F)F)CC1	78970661	BOWMUEYNNDONJW-SNVBAGLBSA-N	301.341	0.660	0	40	DCAB	
O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO	98067160	QOICSQMCKAMTKR-UHFFFAOYSA-N	321.402	0.905	0	40	DCAB	
Cc1ccc(C(=O)NCc2cccnc2-n2cncn2)c(=O)[nH]1	75119943	VWKPWOGPFDGSPR-UHFFFAOYSA-N	310.317	0.589	0	40	DCAB	
O=C(NCCO)c1nnn(-c2ccc(Br)cc2)n1	75163756	GESBOTJWAIIOAZ-UHFFFAOYSA-N	312.127	0.147	0	40	DCAB	
COCCN1CC[C@]2(CN(Cc3cnn(C)c3)C[C@H]2C)C1=O	96201653	KVNNDPRNTFPNKG-CZUORRHYSA-N	306.410	0.737	0	40	DCAB	
CN(C)CC(=O)N1CCO[C@@H]2[C@H](COc3ncccn3)CC[C@@H]21	247946965	BDCHLFJQJYSWPD-KCQAQPDRSA-N	320.393	0.423	0	40	DCAB	
O=S1(=O)CC[C@H](NC(=S)NCc2nc3ccccc3[nH]2)C1	575420864	FUDBEFIRURSKLY-VIFPVBQESA-N	324.431	0.714	0	40	DCAB	
COCCNC(=O)Cn1nc(-c2cccs2)cc(N)c1=O	19593489	DDCGOGRMQMPEBQ-UHFFFAOYSA-N	308.363	0.317	0	40	DCAB	
CC(=O)N1C[C@H]2CN(C3=NS(=O)(=O)c4ccccc43)C[C@@H]2C1	1888856620	LGCHLURGTHZGPS-RYUDHWBXSA-N	319.386	0.546	0	40	DCAB	
CNC(=O)CN(C)S(=O)(=O)c1ccc(C)c(C(=O)O)c1	13077212	AFZIGSKCHUDEPE-UHFFFAOYSA-N	300.336	0.060	0	40	DCAB	
Cc1cc(C(=O)N2CC[C@@H]3OCC(=O)N(C)C[C@H]3C2)ccn1	2037984928	SBRHXBAFZXVGBZ-KBPBESRZSA-N	303.362	0.709	0	40	DCAB	
CCNC(=O)NC(=O)CN1CCN(C(=O)C2CCCC2)CC1	29661887	DCFAIMCCYFYYEX-UHFFFAOYSA-N	310.398	0.167	0	40	DCAB	
Cc1cc(C)n2nc(C(=O)NCCC(=O)OC(C)C)nc2n1	32820839	HRPYOWUWWRXUOQ-UHFFFAOYSA-N	305.338	0.813	0	40	DCAB	
CC(C)C[C@H](CNC(=O)c1ccc(O)nn1)N1CCOCC1	22969870	QZHHEFIKPLOJSM-GFCCVEGCSA-N	308.382	0.659	0	40	DCAB	
CN(C)C[C@@H]1CN(C[C@@H](O)COCc2cccs2)CCO1	106785905	MOLWTYDNTQIKAO-ZIAGYGMSSA-N	314.451	0.888	0	40	DCAB	
Cn1c(=O)c2c(ncn2C[C@H](O)c2ccc(F)cc2)n(C)c1=O	25225987	YIALRRKPUIBZRN-NSHDSACASA-N	318.308	0.306	0	40	DCAB	
Cc1ccc([C@H]2COCCN2C(=O)c2ccc(=O)n(C)n2)o1	89652800	QFPGVNLQVLNVIU-GFCCVEGCSA-N	303.318	0.895	0	40	DCAB	
O=C(Cn1nnc2ccccc21)NCCCCN1CCOCC1	48286949	ODGWSMRRDKHJDN-UHFFFAOYSA-N	317.393	0.660	0	40	DCAB	
COc1ccc(C(=O)NC2CCN(CC(N)=O)CC2)c(OC)c1	48253318	MLLSIOJPRJZZRE-UHFFFAOYSA-N	321.377	0.383	0	40	DCAB	
CCOC(=O)c1ccsc1NC(=O)C(=O)NCCN(C)C	70005717	KPTXXZHTVDEVQH-UHFFFAOYSA-N	313.379	0.541	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H]1C(=O)NCc1ccc(F)cc1	16960959	YSLRBEROFXVVOX-GFCCVEGCSA-N	300.355	0.866	0	40	DCAB	
Cc1cc(C)c(CNC(=O)N[C@@H](C)CN2CCCC2=O)c(=O)[nH]1	65534174	ABRFXNXPTFZGHG-LBPRGKRZSA-N	320.393	0.802	0	40	DCAB	
Cc1cccn(CC(=O)N2CCN(C(=O)C3CC3)CC2)c1=O	69950003	XRYQLFJFKWDUOE-UHFFFAOYSA-N	303.362	0.238	0	40	DCAB	
C[C@@H](O)CN1CCN(CCC(=O)N2CCc3ccccc32)CC1	69922967	NBIXUPLQMAFTHO-OAHLLOKOSA-N	317.433	0.964	0	40	DCAB	
CCOC(=O)N1CCN(C[C@@H](O)COC[C@H]2CCCO2)CC1	68049042	ZBWAHTPERBCCLL-ZIAGYGMSSA-N	316.398	0.317	0	40	DCAB	
CCN(C[C@H]1COc2ccccc2O1)C(=O)[C@H]1CNC(=O)N1	89969175	SCZDXZVNTPUWPS-WDEREUQCSA-N	305.334	0.356	0	40	DCAB	
Cc1cccc(OCCNC(=O)CNC[C@@H]2CN(C)CCO2)c1	72267910	YUQXGKKIJNGKLV-MRXNPFEDSA-N	321.421	0.410	0	40	DCAB	
CCn1nc2c(cc1=O)CN(CC(=O)Nc1cc(C)no1)CC2	72302250	FJNZGRWEYRHWOK-UHFFFAOYSA-N	317.349	0.556	0	40	DCAB	
Cc1nccn1C[C@@H]1CCCN1S(=O)(=O)c1cnn(C)c1	72300223	XGYFFVXXTYJAGG-LBPRGKRZSA-N	309.395	0.778	0	40	DCAB	
CCc1nn2c(=O)cc(CN3CCn4ccnc4C3)nc2s1	97201401	FTZLKGRQYJNHIJ-UHFFFAOYSA-N	316.390	0.926	0	40	DCAB	
C[C@@H](CO)NC(=O)Nc1cccc(S(=O)(=O)NC2CC2)c1	95350303	PIYIFQFSZVIYBK-VIFPVBQESA-N	313.379	0.630	0	40	DCAB	
CC(C)C[C@H](C(=O)N(C)CCO)N1C(=O)[C@H]2CC=CC[C@H]2C1=O	95360832	WLMIRBFKDZDSED-HZSPNIEDSA-N	322.405	0.803	0	40	DCAB	
CC[C@H]1CN(c2ncnc3c2cnn3C)CCN1C[C@@H](C)O	78766442	SXKBSXRTYFNBTA-NEPJUHHUSA-N	304.398	0.645	0	40	DCAB	
CC(=O)N[C@H]1CCCN(C(=O)[C@@H](NC(C)=O)C2CCCC2)C1	95950674	RFKGJKZQBKGIHU-GJZGRUSLSA-N	309.410	0.808	0	40	DCAB	
CC[C@H](NC[C@@H](O)COc1ccc(NC(C)=O)cc1)C(=O)O	28295635	KLGWLYVTYXVGRT-OCCSQVGLSA-N	310.350	0.838	0	40	DCAB	
CSC[C@@H](C)C(=O)NCC(C)(C)N1CCS(=O)CC1	79310573	WBXAEXVNXDHOQU-LLVKDONJSA-N	306.497	0.945	0	40	DCAB	
COc1ccccc1CNC(=O)Cn1c(N)nc(C)c(C)c1=O	49411031	WBKMBFKIPSAZJR-UHFFFAOYSA-N	316.361	0.767	0	40	DCAB	
CCn1ncc(CNC(=O)N[C@@H]2CC(=O)N([C@H]3C[C@H]3C)C2)n1	527814916	ZCFNKGDCBVJKPV-FOGDFJRCSA-N	306.370	0.107	0	40	DCAB	
NC(=O)c1ccc(NC(=O)c2cc(N3CCOCC3)on2)cc1	224077519	VRIONFUKHWWHFZ-UHFFFAOYSA-N	316.317	0.862	0	40	DCAB	
CC(=O)Nc1nnc(S(=O)(=O)NCCCOC(C)C)s1	224028863	ADIPUTAKELYUFJ-UHFFFAOYSA-N	322.412	0.590	0	40	DCAB	
Cc1noc(C[C@@H]2CO[C@@H]3CN(C(=O)C4CCOCC4)C[C@H]23)n1	96219023	ASSWRJCIVXHFDD-MGPQQGTHSA-N	321.377	0.821	0	40	DCAB	
O=C([C@H]1CN(c2ncccn2)C[C@H]2OCC[C@H]21)N1CCCC1	96041150	OPULKKOCBNGPAY-MELADBBJSA-N	302.378	0.940	0	40	DCAB	
C[C@@H]1CN(S(=O)(=O)CCNCc2cc[nH]c2)C[C@@H](C)O1	96454142	VFVIVKGEYUUTHM-VXGBXAGGSA-N	301.412	0.543	0	40	DCAB	
O=C(c1cccnc1)N1CCC2(C1)CN(S(=O)(=O)C1CC1)C2	96046476	WPYITLUOKXPAMN-UHFFFAOYSA-N	321.402	0.722	0	40	DCAB	
CS(=O)(=O)N1CCC[C@]2(CCN(Cc3cccnc3)C2=O)C1	96224333	FNBAMDBPZHWJFV-HNNXBMFYSA-N	323.418	0.856	0	40	DCAB	
COC(=O)[C@]1(C)N[C@H](c2cccs2)[C@H]2C(=O)N(C)C(=O)[C@H]21	245230090	LMECHQKVWXHYSA-LFNDISMMSA-N	308.359	0.555	0	40	DCAB	
CCn1ncc(S(=O)(=O)N[C@@H]2CC[C@@H](OC)[C@@H]2O)c1C	257329503	XKFPJCHAHQBHSN-CKYFFXLPSA-N	303.384	0.028	0	40	DCAB	
COc1ccccc1CN1CCN(C(C)=O)C[C@H]1C(=O)N(C)C	257271450	MYJWPHLMIXIBKP-HNNXBMFYSA-N	319.405	0.816	0	40	DCAB	
CN(C)CC[C@@H]1CCCCN1S(=O)(=O)c1cn(C)cn1	257252135	JTRBPPOHEYTLTI-LBPRGKRZSA-N	300.428	0.915	0	40	DCAB	
CC(C)Nc1nc(NCCO)nc(N2CC[C@@]3(CCOC3)C2)n1	252490805	LBIXNVNAIWJIBU-OAHLLOKOSA-N	322.413	0.713	0	40	DCAB	
O=C(NCCc1ccco1)c1cc(N2CCOCC2)ncn1	585140901	MHISXRZLEISATP-UHFFFAOYSA-N	302.334	0.879	0	40	DCAB	
COCCNC(=O)c1cn2c(n1)[C@H](C)N(C(=O)[C@@H]1C[C@@H]1C)CC2	585096185	AQUMPRSLRHWMIM-SDDRHHMPSA-N	320.393	0.819	0	40	DCAB	
COc1cc(C(=O)N2CCS(=O)(=O)CC2)cc(OC)c1C	57888742	YCTGXSBEVAJKIS-UHFFFAOYSA-N	313.375	0.883	0	40	DCAB	
C[C@H]1Oc2cc(F)ccc2[C@@H]1NC(=O)CCn1ncn(C)c1=O	564595287	XEZVPCXANNQWRW-YMTOWFKASA-N	320.324	0.749	0	40	DCAB	
C[C@H]1C[C@@]2(C[C@H](COc3ccccc3C(N)=O)OC2=O)C(=O)O1	5495954	XOODZJGWWGFKIA-YNHOBRIKSA-N	319.313	0.802	0	40	DCAB	
COc1ccc(N2C(=O)C(Cl)=C(N3CCNCC3)C2=O)cc1	19792837	FOSOTVXWNGSTFE-UHFFFAOYSA-N	321.764	0.924	0	40	DCAB	
CCc1ccc(C(=O)N2C[C@H]3ON=C(C(=O)N(C)C)[C@H]3C2)cn1	1565552855	ASIZFKLXGLOGMC-QWHCGFSZSA-N	316.361	0.559	0	40	DCAB	
CC(C)NC(=O)[C@@H](C)N1CCN(c2ccn3nccc3n2)CC1	2086865433	WUIHVUVBTXMHLD-CYBMUJFWSA-N	316.409	0.764	0	40	DCAB	
COc1nn(C)cc1C(=O)NCc1n[nH]c(=O)c2ccccc12	44059507	LWKWHJYYGKZTIM-UHFFFAOYSA-N	313.317	0.595	0	40	DCAB	
O=c1n(CCNc2ccc(-n3cnnn3)cc2)nc2ccccn12	36829798	IKKKUOKLMVNJNS-UHFFFAOYSA-N	322.332	0.584	0	40	DCAB	
CC[C@@H](C)OC(=O)C1=C(C)N[C@@]2(O)c3ccccc3C(=O)[C@]12O	4157010	PVEWOSJNEVBRKX-XQJGPMGFSA-N	317.341	0.978	0	40	DCAB	
CCOC(=O)c1nc(COc2ccc(CC(N)=O)cc2)no1	20738343	IPIGNRZDYASDGD-UHFFFAOYSA-N	305.290	0.853	0	40	DCAB	
C[C@H]1C[C@H]1CNC(=O)CCn1[nH]c(=O)c2ccccc2c1=O	32383545	BUNRFIDJSJSPNW-QWRGUYRKSA-N	301.346	0.852	0	40	DCAB	
CCC(=O)NCC(=O)Nc1cccc(-c2ccc(=O)[nH]n2)c1	69531100	LYBQNWLSUWRADL-UHFFFAOYSA-N	300.318	0.902	0	40	DCAB	
NC(=O)COc1ccc(CNC[C@H]2CN(C3CC3)CCO2)cc1	69590097	SLWRQFIQVTTZIY-INIZCTEOSA-N	319.405	0.504	0	40	DCAB	
CN(C)C(=O)CNC(=O)C(C)(C)c1ccc2c(c1)OCCO2	69509472	CSIRSTFDZIERBW-UHFFFAOYSA-N	306.362	0.940	0	40	DCAB	
CN(C)C(=O)CNC(=O)[C@@H]1CC(=O)N(CCc2ccccc2)C1	23746894	OSFAQKADMPMKRD-CQSZACIVSA-N	317.389	0.282	0	40	DCAB	
O=C(Nc1nc[nH]n1)c1cccc(N2CCCS2(=O)=O)c1	23141104	CAEYVGFAXUJAPM-UHFFFAOYSA-N	307.335	0.597	0	40	DCAB	
O=C(NCc1cc[nH]n1)N1CCN(Cc2cccnc2)CC1	89794013	XSZQXTVXWPHNAE-UHFFFAOYSA-N	300.366	0.832	0	40	DCAB	
O=C(N[C@H]1CCN2CCCC[C@H]12)N[C@@H]1CCS(=O)(=O)C1	106094613	LIFJZSOGDWJKGI-GRYCIOLGSA-N	301.412	0.100	0	40	DCAB	
O=C1NC(=O)C2(CCN(C(=O)c3noc4c3CCCC4)CC2)N1	56400602	HKIJSBNCBUBUPH-UHFFFAOYSA-N	318.333	0.368	0	40	DCAB	
O=C(c1ccc(=O)[nH]c1)N1CCC(c2nnc3n2CCC3)CC1	57145152	ZKLUNIQAYORCMB-UHFFFAOYSA-N	313.361	0.932	0	40	DCAB	
Cn1c(S)nnc1CNC(=O)c1ccc([S@@](C)=O)cc1	109054596	BXBADMRWYNECBD-FQEVSTJZSA-N	310.404	0.771	0	40	DCAB	
CC(=O)NCc1ccc(C(=O)NC[C@@H]2CCS(=O)(=O)C2)cc1	44720111	GWNQVUVFASVABP-ZDUSSCGKSA-N	324.402	0.487	0	40	DCAB	
Cc1cc(C(=O)NC[C@@H]([C@H]2CCOC2)N2CCOCC2)on1	44911399	PDLQHENTSJPSID-STQMWFEESA-N	309.366	0.450	0	40	DCAB	
Cc1cc(=O)n2nc(NCC(C)(C)N3CCOCC3)sc2n1	48302110	KDMIBZHRRDFCSA-UHFFFAOYSA-N	323.422	0.982	0	40	DCAB	
CCOC(=O)c1ccc(S(=O)(=O)NCCNC(C)=O)cc1	16085139	HQOMXYUPSHNILS-UHFFFAOYSA-N	314.363	0.278	0	40	DCAB	
CC[C@H](CO)NC(=O)NC[C@@]1(N2CCOCC2)CCSC1	65479756	UTRHQEJUKTVPMY-OCCSQVGLSA-N	317.455	0.264	0	40	DCAB	
Cc1csc([C@H]2CN(c3ccc4nnnn4n3)CCO2)n1	65474511	PIRNFZSTKCJSKO-SECBINFHSA-N	303.351	0.862	0	40	DCAB	
NC(=O)Cn1ccc(NS(=O)(=O)c2cccc(F)c2F)n1	65593125	YNKMJMHFLGCIMV-UHFFFAOYSA-N	316.289	0.447	0	40	DCAB	
Cn1cnnc1[C@@H]1CCCN(C(=O)N[C@@H]2CCCCNC2=O)C1	65553420	TYMNPMWQANAOCB-VXGBXAGGSA-N	320.397	0.373	0	40	DCAB	
C[C@@H](CNS(=O)(=O)c1cnccc1Cl)N1CCOCC1	70040448	NZGUIQMPOQFBNK-JTQLQIEISA-N	319.814	0.734	0	40	DCAB	
CN(C)C[C@H]1CN(CC(=O)NCCCc2ccccc2)CCO1	70016600	UPHZUAMSVJJPSZ-KRWDZBQOSA-N	319.449	0.998	0	40	DCAB	
CCc1nc2n(n1)C[C@H](NCc1nnnn1-c1ccccc1)CC2	69899679	ADHKFFOFGOHVAI-GFCCVEGCSA-N	324.392	0.921	0	40	DCAB	
Cc1cc(C)n(-c2ccc(=O)n(CC(=O)N3CCCC3)n2)n1	70874532	JCIBZWLSABPXAE-UHFFFAOYSA-N	301.350	0.668	0	40	DCAB	
Cc1cc(C)n(C2CN(C[C@@H](O)CN3C[C@H](C)O[C@H](C)C3)C2)n1	71880796	WFRDOKNUESYDPS-UXLLHSPISA-N	322.453	0.827	0	40	DCAB	
CCc1nc(CN2CCC[C@@H](N(C)CCn3cncn3)C2)no1	71882280	IALKOQNRHKIFJX-CYBMUJFWSA-N	319.413	0.820	0	40	DCAB	
C[C@H]1NC(C(=O)N2CCSCC2)=NN(c2ccccc2)C1=O	71820999	WVNALSCXAZSIDL-LLVKDONJSA-N	318.402	0.900	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1(CO)C(=O)O	218475771	VYCNPKJXECXNEO-NQBHXWOUSA-N	302.323	0.790	0	40	DCAB	
Cc1cnn(CCC(=O)N2CCC[C@H]2C(=O)N2CCOCC2)c1	79001320	BCWKWDJNUSEGNP-AWEZNQCLSA-N	320.393	0.431	0	40	DCAB	
CN1CCN(CCCn2c(-c3ccccn3)noc2=O)CC1	130735279	CJSYJVPZBZZZQW-UHFFFAOYSA-N	303.366	0.536	0	40	DCAB	
O=C(C1CCOCC1)N1CCOC[C@H](Oc2cnccn2)C1	85435971	IZQIDNFYJVCWPO-CYBMUJFWSA-N	307.350	0.509	0	40	DCAB	biogenic,in-vitro
O=C(NCCn1cnc2ccccc21)c1ccn2nnnc2c1	96230995	YFHNWHPBIKXZDC-UHFFFAOYSA-N	307.317	0.904	0	40	DCAB	
Cc1nc(N(C)C)nc(C)c1NC(=O)COc1ncccn1	96120719	HDWXSYVRGGLQDF-UHFFFAOYSA-N	302.338	0.967	0	40	DCAB	
CSCC[C@H](N)C(=O)N1CCN(c2ccc(F)cn2)CC1	97234190	VCSPLJARCWNAEL-LBPRGKRZSA-N	312.414	0.950	0	40	DCAB	
CN(C)CCN1CC[C@]2(CCCN(C(=O)[C@H]3CCOC3)C2)C1=O	96073948	TUKHRMPRMOQCCX-YOEHRIQHSA-N	323.437	0.426	0	40	DCAB	
O=C1CO[C@@]2(COCCN(CC3CC3)C2)CN1c1ccccn1	96051376	FFXRGTMMVVLHPM-QGZVFWFLSA-N	317.389	0.926	0	40	DCAB	
CCS(=O)(=O)N1C[C@@H]2CN(C(=O)c3cscn3)C[C@H]2C1	96080804	AYKPGXRJBCSLFL-UWVGGRQHSA-N	315.420	0.497	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(C)C)CCN1C(=O)c1cnc(C)cn1	257324214	WNSCFZRXUIQTSX-ZDUSSCGKSA-N	305.382	0.066	0	40	DCAB	
O=C(Cn1nc2ccccc2n1)N1C[C@@H](O)[C@H](N2CCCC2)C1	257326588	WXTOGUYWXUMCPS-HUUCEWRRSA-N	315.377	0.099	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(=O)CCN(C)c2cccc(C)c2)CCN1	257319889	VUMDFTFMSLHOIT-HNNXBMFYSA-N	318.421	0.368	0	40	DCAB	
NC(=O)[C@H]1CN(C(=O)c2cccnc2)CCN1Cc1ccccc1	257302367	SCPZEFBRVZJABR-MRXNPFEDSA-N	324.384	0.894	0	40	DCAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)c1cnc(N(C)C)nc1	585287682	AMJXDDNAADRXDW-UPJWGTAASA-N	324.381	0.043	0	40	DCAB	
CNC(=O)CNC(=O)COc1ccc(F)cc1Br	14239247	SXDNHZYJSFIFTM-UHFFFAOYSA-N	319.130	0.829	0	40	DCAB	
O=C(CN1C(=O)CCC1=O)Nc1cnn(C[C@@H]2CCCCO2)c1	390828462	QZSNCIKNJIFRBA-LBPRGKRZSA-N	320.349	0.540	0	40	DCAB	
O=S(=O)(NC1CCN(C[C@@H]2CCCOC2)CC1)C1CC1	1849748226	PMQRJCYVSUHWFK-LBPRGKRZSA-N	302.440	0.959	0	40	DCAB	
CCCN(CCC)S(=O)(=O)N1CCO[C@@H](CC(=O)O)C1	91294122	LLNQFHSEYCDYMC-NSHDSACASA-N	308.400	0.529	0	40	DCAB	
O=C1CSCC(=O)OCCOCCSCCOCCO1	5573136	ZJFFUCXSXBIJTF-UHFFFAOYSA-N	324.420	0.586	0	40	DCAB	
CCOC(=O)N1CCC(NC(=O)C(=O)Nc2cc(C)on2)CC1	38717166	OUSNUCJLRYSDSO-UHFFFAOYSA-N	324.337	0.659	0	40	DCAB	
Cc1nc(CN2CCN(c3ccnc(N(C)C)n3)CC2)no1	336858582	ZSYJWBQQZUOYAF-UHFFFAOYSA-N	303.370	0.556	0	40	DCAB	
Cc1ccc2nc(Cc3nc(N)nc(N(C)C)n3)[nH]c(=O)c2c1	77257319	JTBOEUBYNLGLFG-UHFFFAOYSA-N	311.349	0.656	0	40	DCAB	
CCc1n[nH]c([C@@H]2CN(C(=O)c3cnc(C)cn3)CCO2)n1	83830046	GPNBOKRCNNJMKI-NSHDSACASA-N	302.338	0.679	0	40	DCAB	
CCc1cccc2c1N(C(C)=O)C(=O)/C2=C1\NC(=S)NC1=O	102437080	MNKWLXACZBGEAU-KHPPLWFESA-N	315.354	0.858	0	40	DCAB	
CNC(=O)CCNC(=O)C[C@@H]1c2ccccc2CCN1C(C)=O	69490330	VJOZGJDRNSNTCF-OAHLLOKOSA-N	317.389	0.775	0	40	DCAB	
CC(C)C[C@H](CNC(=O)c1nccnc1N)N1CCOCC1	22970634	UJOYJFISUYZMOU-GFCCVEGCSA-N	307.398	0.536	0	40	DCAB	
Cn1c(=O)c2c(ncn2CCOC(=O)CC(C)(C)C)n(C)c1=O	43275302	PCZRISAHMGMNJD-UHFFFAOYSA-N	322.365	0.413	0	40	DCAB	
c1nc(NC[C@@H]([C@H]2CCOC2)N2CCOCC2)c2nc[nH]c2n1	47510567	UCCKPBDLGITFEN-RYUDHWBXSA-N	318.381	0.502	0	40	DCAB	
COCCN1CCN(CC(=O)Nc2c(C)n[nH]c2C)C[C@@H]1C	106786619	KOCRJLCQNNJBRT-NSHDSACASA-N	309.414	0.618	0	40	DCAB	
O=C(NCCc1ccc2c(c1)OCO2)N[C@H]1CCCCNC1=O	43888485	JYYVRSLCQHWLGY-LBPRGKRZSA-N	319.361	0.926	0	40	DCAB	
NC(=O)[C@H]1CCCN1C1CCN(C(=O)C2=COCCC2)CC1	107585120	WBMHDXAFOLBCGO-CQSZACIVSA-N	307.394	0.621	0	40	DCAB	
C[C@H](NC(=O)C1=Cc2ccccc2OC1)C(=O)N1CCOCC1	58417969	BYJSXKGJQYEJGP-LBPRGKRZSA-N	316.357	0.826	0	40	DCAB	
O=C(CN1CCC[C@@H]1CO)NC[C@@H]1COc2ccccc2O1	69743726	BSYDPSFPONLUCZ-CHWSQXEVSA-N	306.362	0.399	0	40	DCAB	
CN(C)CCN(Cc1ccccc1)C(=O)C1=NNC(=O)CC1	65608180	UVDIMHBEARGCSO-UHFFFAOYSA-N	302.378	0.843	0	40	DCAB	
NC(=O)c1ccc(NC(=O)CSc2nnc(N)s2)cc1	7141085	QDDAENQRNOGGOO-UHFFFAOYSA-N	309.376	0.950	0	40	DCAB	
COc1ccc(S(=O)(=O)Nc2cnn(CCO)c2)c(C)c1	67659887	ICFYGPOHQBOFJN-UHFFFAOYSA-N	311.363	0.993	0	40	DCAB	
O=S(=O)(Cc1cccc(Br)c1)C[C@H](O)CO	97047655	XFNONRNJLOBVAE-SNVBAGLBSA-N	309.181	0.717	0	40	DCAB	
Cc1csc(NC(=O)CN2CCc3nn(C)c(=O)cc3C2)n1	72302351	KRFSRQMAQCCTPS-UHFFFAOYSA-N	319.390	0.542	0	40	DCAB	
Cc1ccc(C(=O)N(C)C)cc1NCC(=O)N1CCNC1=O	78488963	ZPBBGEWDDQZTJT-UHFFFAOYSA-N	304.350	0.661	0	40	DCAB	
COC(=O)CNC(=O)[C@@H]1CC(=O)N(c2n[nH]c3ccccc23)C1	95480970	ONFSTPFJTDDMNV-SECBINFHSA-N	316.317	0.205	0	40	DCAB	
CN(CC(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)S(C)(=O)=O	75094485	DODYQFHUUGSBBZ-JTQLQIEISA-N	320.411	0.211	0	40	DCAB	
COc1ccc(S(=O)(=O)N[C@H](CC(N)=O)C2CC2)cc1C	75147512	BUBXDNUIPMFFAV-GFCCVEGCSA-N	312.391	0.936	0	40	DCAB	
COC[C@H](NS(=O)(=O)c1cccc2ccc(C)nc12)C(=O)O	547577802	PBSOFPJHOOISGA-NSHDSACASA-N	324.358	0.921	0	40	DCAB	
NC(=O)[C@H]1CCCCN1CC(=O)NCCOc1ccccc1	44871314	UMTHWDIEHMWJMJ-CQSZACIVSA-N	305.378	0.521	0	40	DCAB	
COc1ccc(S(=O)(=O)NC2CC2)cc1N1C(=O)CCC1=O	224604301	MJOVIHURJGNDFW-UHFFFAOYSA-N	324.358	0.789	0	40	DCAB	
CSC[C@](C)(O)CNC(=O)C(=O)NCc1ccc(F)cc1	75157325	CNRIJWDXQBXSLW-CQSZACIVSA-N	314.382	0.672	0	40	DCAB	
CN(C)C(=O)COC[C@]12COC[C@H]1CN(Cc1ccccn1)C2	96108697	GULZXPVQFYDRHX-PBHICJAKSA-N	319.405	0.635	0	40	DCAB	
CN1CCS(=O)(=O)[C@@H]2CCN(C(=O)CC3CC3)CC[C@@H]21	96251533	RMGXQJLZZDSFMS-QWHCGFSZSA-N	300.424	0.506	0	40	DCAB	
Cn1cc(C(=O)N[C@H]2CN([C@@H]3CCOC3)[C@@H]3CCCO[C@H]23)cn1	96186880	ALZYCEAWSAZNGV-LXTVHRRPSA-N	320.393	0.171	0	40	DCAB	
O=C(c1cnccn1)N1CC2CN(C(=O)c3cnccn3)CC2C1	96053972	KTGZOTQKRDFWEV-UHFFFAOYSA-N	324.344	0.111	0	40	DCAB	
Cc1noc(C[C@@H]2C[C@H]3CN(C(=O)c4cnccn4)C[C@H]3O2)n1	96220338	PAXFZEOCDVGLOY-GMXVVIOVSA-N	315.333	0.640	0	40	DCAB	
CNC(=O)[C@@H]1CNCCN1C(=O)CCN(C)c1cccc(C)c1	257321793	WDGLJVPZROKWNK-HNNXBMFYSA-N	318.421	0.368	0	40	DCAB	
CN(CCOc1ccc(S(N)(=O)=O)cc1)c1ccn(C)n1	285019746	MLXGIGYMXHVVHA-UHFFFAOYSA-N	310.379	0.583	0	40	DCAB	
O=C1N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2ncccc2c1	575425256	SAUCNFXAXZAKMC-OLZOCXBDSA-N	303.343	0.930	0	40	DCAB	
CCCNC[C@]1(O)CN(C(=O)Cc2ccccc2)CC[C@H]1O	585286487	RQPYZGVELRELHL-WBVHZDCISA-N	306.406	0.553	0	40	DCAB	
CO[C@H]1CCCN(C(=O)CCn2ccnc2)[C@H]1CCC(N)=O	585276151	CZWBWJCBMUSTRZ-STQMWFEESA-N	308.382	0.545	0	40	DCAB	
CNC(=O)C[C@]1(COC)CCCN1C(=O)Cn1ccnc1C	585277584	NEUVNMASYFFQNP-HNNXBMFYSA-N	308.382	0.335	0	40	DCAB	
CCOCCOc1ccc(S(=O)(=O)N[C@@H](C)C(N)=O)cc1	58203174	TUMVMZYVMLWLEG-JTQLQIEISA-N	316.379	0.254	0	40	DCAB	
CCOCC(=O)N1CCN(c2nc(C)cc(OCC)n2)CC1	69564971	AEVAAJWGCNXZKV-UHFFFAOYSA-N	308.382	0.869	0	40	DCAB	
Cn1ccnc1CNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C	12117042	FZNIKLHMURFYNB-UHFFFAOYSA-N	322.346	0.344	0	40	DCAB	
Cc1cnc(C(=O)N2CC[C@]3(COCC(=O)N(C)C3)C2)cn1	2037985017	VBAGEDJSHVAXEL-OAHLLOKOSA-N	304.350	0.106	0	40	DCAB	
O=C([C@@H]1[C@H]2COC[C@H]21)N1CCc2c(n[nH]c2CN2CCCC2)C1	1565548986	KMTLSYDSRGHGJP-VIKVFOODSA-N	316.405	0.783	0	40	DCAB	
COc1ccc(N2C(=O)NC(=O)/C(=C(/C)NCCO)C2=O)cc1	20324225	NNRPYPQJHCYOGK-FMIVXFBMSA-N	319.317	0.134	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1ccccc1Cl	20489220	BMSWDKHBWATNKS-UHFFFAOYSA-N	315.738	0.826	0	40	DCAB	
CS(=O)(=O)NC[C@H]1CCCN(C(=O)CC[C@@H]2CCCO2)C1	40542824	OUQYKMLKGFUOBF-OLZOCXBDSA-N	318.439	0.733	0	40	DCAB	
COC(=O)[C@H](CC(C)C)NC(=O)c1cccc(-n2cnnn2)c1	20716966	MFGWCFKFCISGMA-ZDUSSCGKSA-N	317.349	0.980	0	40	DCAB	
CCc1ccc([C@H](CNC(=O)Cn2cnnn2)N(C)C)cc1	41904244	BVULYHADRGTIKA-AWEZNQCLSA-N	302.382	0.655	0	40	DCAB	
CC(=O)N1CCC[C@@H](C(=O)N2CCN(c3cnccn3)CC2)C1	55230713	QNKTYEQBTFIYNG-CQSZACIVSA-N	317.393	0.384	0	40	DCAB	
Cc1ccc(CN(C)C(=O)[C@H]2CCCN2S(C)(=O)=O)o1	44893649	MSIUYJLKDCDJBW-GFCCVEGCSA-N	300.380	0.970	0	40	DCAB	
COc1ccccc1S(=O)(=O)N[C@H](C)C(=O)N1CCCC1	58209377	DFSPGDHFEZFMCC-LLVKDONJSA-N	312.391	0.984	0	40	DCAB	
CC(C)c1noc(CCCC(=O)N[C@@H]2CCS(=O)(=O)C2)n1	44939317	DTDKLWLYUWAJBD-SNVBAGLBSA-N	315.395	0.819	0	40	DCAB	
CN(C)C1(CNC(=O)C[C@H]2CCS(=O)(=O)C2)CCCC1	58380062	XIIUCLMFIYBOBQ-GFCCVEGCSA-N	302.440	0.802	0	40	DCAB	
C/C=C/CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOC	12647456	ZAHZJQDWCFNMSU-SNAWJCMRSA-N	310.379	0.738	0	40	DCAB	
CC(=O)N1CCN([C@H](C)C(=O)NC(=O)NC2CCCCC2)CC1	36308199	SDPBIROGPWJYDZ-GFCCVEGCSA-N	324.425	0.698	0	40	DCAB	
CC(=O)N[C@@H](C)C(=O)NCCNC(=O)c1ccc(Cl)cc1	12925619	DYVHDXVGQSCRJU-VIFPVBQESA-N	311.769	0.711	0	40	DCAB	
O=C(COc1ccccc1)NCCNC(=O)c1cnccn1	13568296	IXXNRUAHQUVOFR-UHFFFAOYSA-N	300.318	0.402	0	40	DCAB	
CN1C(=O)c2ccc(NC(=O)c3ccc(=O)n(C)n3)cc2C1=O	24020678	RSFHRGHTEPRFJM-UHFFFAOYSA-N	312.285	0.258	0	40	DCAB	
CC(=O)c1cccc(S(=O)(=O)NCC(=O)N2CCCC2)c1	14094139	KTGNGVOPCVCKDA-UHFFFAOYSA-N	310.375	0.790	0	40	DCAB	
COC(=O)C[C@H](C)NC(=O)Cn1nnc(-c2ccc(C)cc2)n1	71853846	QZZLCHFUIKQRSX-NSHDSACASA-N	317.349	0.716	0	40	DCAB	
C[C@H]1Cc2ccccc2N1C(=O)CN1CCN(CCO)CC1	96806836	DOUWVGZLCPQUFT-AWEZNQCLSA-N	303.406	0.574	0	40	DCAB	
CC(=O)NCc1ccc(C(=O)N2CCC[C@H](n3cncn3)C2)o1	72235076	DUXUGYUAORJZIM-LBPRGKRZSA-N	317.349	0.985	0	40	DCAB	
C[C@H](CNc1ncnc2c1cnn2CCO)Cn1cccn1	97199924	WBGVLSATMLTFHE-LLVKDONJSA-N	301.354	0.763	0	40	DCAB	
Cc1cc(S(N)(=O)=O)cc(C(=O)NC[C@@H]2CCCO2)c1C	87891238	IIBMWPBZFDSATR-NSHDSACASA-N	312.391	0.860	0	40	DCAB	
CNC(=O)CS(=O)(=O)c1cc2c(cc1Cl)OCCO2	67488452	KAGMGEDASBRJDF-UHFFFAOYSA-N	305.739	0.631	0	40	DCAB	
CCNS(=O)(=O)c1ccc(CCC(=O)NCCOC)cc1	409389271	GZFQGPUZFAHSBV-UHFFFAOYSA-N	314.407	0.680	0	40	DCAB	
COc1cccc([C@@H](CNC(=O)C2=NNC(=O)CC2)N(C)C)c1	65608063	ZDGAJCIJEWTUEJ-CQSZACIVSA-N	318.377	0.680	0	40	DCAB	
O=C(CN1C(=O)C(=O)N(C2CC2)C1=O)Nc1ccc(F)cc1F	32689103	WOLXRVUFVIRXTA-UHFFFAOYSA-N	323.255	0.857	0	40	DCAB	
Cc1ccc(-n2cnnc2)c(C(=O)N2CC(=O)N(C)[C@H](C)C2)c1	548890281	YTOIQOAOEBYDQT-GFCCVEGCSA-N	313.361	0.878	0	40	DCAB	
O=C(NC[C@H](O)c1c(Cl)cccc1Cl)[C@H]1C[C@H](O)CN1	521394593	SPNUMTUZYABINZ-XROYCOCOSA-N	319.188	0.866	0	40	DCAB	
O=C(N[C@H]1C[C@@H]1C(F)(F)F)c1cnnn1C1CCNCC1	1552850591	FNVXLGDTTAWYOK-IUCAKERBSA-N	303.288	0.883	0	40	DCAB	
CN1C(=O)N(CC(=O)N2CCOCC2)C(=O)C12CCCCC2	43462085	JWUYHLSTFTTYEQ-UHFFFAOYSA-N	309.366	0.442	0	40	DCAB	
CN1CCN(Nc2ncnc3c2cnn3C2CCNCC2)CC1	228939130	UXNUCCMULUDQAX-UHFFFAOYSA-N	316.413	0.325	0	40	DCAB	
COC(=O)[C@H]1C[C@@H](O)CN1Cc1cccc(-n2cccn2)c1	195578124	DDGYNJBPQVVMSH-HUUCEWRRSA-N	301.346	0.981	0	40	DCAB	
Cc1cn(-c2ccccc2)nc1OCC(=O)NCC(=O)N(C)C	226852107	DZVYYBNKHZPJKX-UHFFFAOYSA-N	316.361	0.764	0	40	DCAB	
COC[C@@H]1CN(S(=O)(=O)c2ccccc2)Cc2ncnn2C1	96189197	DEEOQPNZAXUSMQ-GFCCVEGCSA-N	322.390	0.745	0	40	DCAB	
Cc1cnc(C(=O)N2C[C@@H]3CN(CC4CC4)CCO[C@@H]3C2)cn1	96205844	DNZOGCACNHGCNY-GOEBONIOSA-N	316.405	0.968	0	40	DCAB	
CN1C(=O)[C@@H](NC(=O)C(=O)NCc2cccnc2)c2ccccc21	95346280	ZYYRIKHFRWBDFS-AWEZNQCLSA-N	324.340	0.532	0	40	DCAB	
CN(C(=O)CCc1ccnn1C)[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O	257264373	LUCCHSGQVANVAH-BFYDXBDKSA-N	320.437	0.799	0	40	DCAB	
Cn1cnc(C(=O)N2CCC[C@@H](Cc3nccnc3N)C2)c1	257320535	VXGFKRPMQCWOEU-NSHDSACASA-N	300.366	0.887	0	40	DCAB	
O=C(CS(=O)(=O)C1CCCC1)N1CC[C@](F)(C(=O)O)C1	262883645	ZIERXSCHSISBNS-GFCCVEGCSA-N	307.343	0.369	0	40	DCAB	
CO[C@@H]1COC[C@@H](CNC(=O)c2cnc3ccccc3c2)[C@@H]1O	585284269	GSJFRSPUEBXTQY-BMFZPTHFSA-N	316.357	0.987	0	40	DCAB	
C[C@@H]1c2nc(C(=O)N(C)C)cn2CCN1C(=O)c1ccnnc1	585096657	YMJHDNBGZDLOEI-SNVBAGLBSA-N	314.349	0.592	0	40	DCAB	
CCN1CCO[C@@H](CNCc2cnc(N3CCOCC3)nc2)C1	69780274	UFONSVMKDIXIGX-HNNXBMFYSA-N	321.425	0.124	0	40	DCAB	
COc1ccc(OCC(=O)N2CCOC[C@@H]2CN(C)C)cc1	85469954	CPOROEXISLRIRD-ZDUSSCGKSA-N	308.378	0.863	0	40	DCAB	
O=C(c1ccno1)N1CCCc2cnc(N3CCOCC3)nc21	675007585	NFAFZQYITRCYSX-UHFFFAOYSA-N	315.333	0.894	0	40	DCAB	
Cc1cc(NC(=O)CN2Cc3ccccc3C[C@@H]2C(N)=O)no1	14137725	ATNOPXRXYUGHTR-CYBMUJFWSA-N	314.345	0.834	0	40	DCAB	
Cc1nn(C)cc1S(=O)(=O)N1CCC2(CC=CNC2=O)CC1	19583994	RKXAVKWXRFYWFT-UHFFFAOYSA-N	324.406	0.533	0	40	DCAB	
Cc1nc(N2CC(N3CCNC(=O)C3)C2)cc(C(F)(F)F)n1	1888834098	JBFKYPBOHZSTLK-UHFFFAOYSA-N	315.299	0.424	0	40	DCAB	
Cc1cccc(N2CCN(C[C@@H]3CNC(=O)CO3)CC2)c1C	1888842582	QGNUJHJIXHHXFR-HNNXBMFYSA-N	303.406	0.940	0	40	DCAB	
Cc1nn(CC(=O)N[C@@]2(C)CCS(=O)(=O)C2)c(C)c1Cl	57420515	KFYKEJGYQWYLJB-LBPRGKRZSA-N	319.814	0.847	0	40	DCAB	
O=C1CO[C@@H]2[C@@H](c3ccccc3)CN(Cc3cncnc3)[C@@H]2CN1	2037981044	RVUJQWPRAFLFKK-JFIYKMOQSA-N	324.384	0.960	0	40	DCAB	
CS(=O)(=O)NC1CC2(CCN(C(=O)C3CC(F)(F)C3)C2)C1	1565550648	DOQSAIKMCJBDGA-UHFFFAOYSA-N	322.377	0.962	0	40	DCAB	
CCN1C[C@]2(COCCN(C(=O)C3(F)CCC3)C2)OCC1=O	1565548908	INUQCZJDCJPOEY-AWEZNQCLSA-N	314.357	0.355	0	40	DCAB	
O=C(c1csnn1)N1C[C@H]2C(=O)N(CC3CC3)CC[C@H]2C1	1565540601	RMCZMTCXVFALBA-WDEREUQCSA-N	306.391	0.869	0	40	DCAB	
CS(=O)(=O)N1C[C@@H]2CCN(C(=O)Cc3ccccn3)[C@H]2C1	1565542035	FERWSZUNLPHEIX-AAEUAGOBSA-N	309.391	0.116	0	40	DCAB	
CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)cc1	100120199	PEHNGVCKIJVITR-QDEZUTFSSA-N	313.309	0.695	0	40	DCAB	
Cc1cc(CN(C)S(=O)(=O)c2cnn(CC(=O)O)c2)no1	36199409	SMYDPEDUCBEWGS-UHFFFAOYSA-N	314.323	0.085	0	40	DCAB	
CCCCN1C(=O)NC(=O)/C(=C(/CC)NCCN(C)C)C1=O	20291429	OPRKPMDSGYTUDQ-VAWYXSNFSA-N	310.398	0.680	0	40	DCAB	
CCOC(=O)c1nnn(-c2nn3nnnc3c3ccccc23)c1C	360349	DITSYIUNSPMANF-UHFFFAOYSA-N	324.304	0.738	0	40	DCAB	
COC(=O)[C@](NS(C)(=O)=O)(c1cccn1C)C(F)(F)F	2469698	KYIKNGAEVVFHGI-SECBINFHSA-N	314.285	0.505	0	40	DCAB	
O=C(CN1C(=O)N[C@@]2(CCOC2)C1=O)Nc1ccc(Cl)cc1	89788290	UVLYHJWUTQLPJN-CQSZACIVSA-N	323.736	0.989	0	40	DCAB	
O=C(Nc1ccc(-n2cncn2)nc1)N[C@@H]1CCCCNC1=O	45666236	RJZMKHJRCCJBNC-LLVKDONJSA-N	315.337	0.453	0	40	DCAB	
CSCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC=O)C(=O)O	1576194	QXQWSZPNISDOON-QWHCGFSZSA-N	324.402	0.666	0	40	DCAB	
COCCn1c(=O)[nH]c2cc(C(=O)NC(C)C)ccc2c1=O	3906592	AVQFMOYGSSVKAA-UHFFFAOYSA-N	305.334	0.474	0	40	DCAB	
COC(=O)CCCNC(=O)[C@@H]1CCCN(c2ncccn2)C1	32794868	BGDRAQLXCUHKLR-GFCCVEGCSA-N	306.366	0.762	0	40	DCAB	
O=C(Cc1csc(N2CCCC2=O)n1)NC[C@H]1CCOC1	41372557	OOJZISQVJZUYQS-SNVBAGLBSA-N	309.391	0.965	0	40	DCAB	
C[C@@H]1CN(S(=O)(=O)NCC2(N(C)C)CCCC2)C[C@@H](C)O1	41630917	OSAWKTGXKSZNGI-CHWSQXEVSA-N	319.471	0.804	0	40	DCAB	
O=C([C@H]1CCCN1C(=O)COC1CCCC1)N1CCOCC1	71900224	DZLYRONXHJZTMK-CQSZACIVSA-N	310.394	0.795	0	40	DCAB	
CN(C)S(=O)(=O)N1CCN(C(=O)Nc2ccccc2)CC1	24694489	FNXAWRPGJMCEQR-UHFFFAOYSA-N	312.395	0.643	0	40	DCAB	
O=C(CN1CCC[C@H]1CO)N[C@@H]1CCN(c2ccccn2)C1	110709186	CHBMRFXNZJXXBH-KGLIPLIRSA-N	304.394	0.233	0	40	DCAB	
O=C(c1c[nH]c(=O)c(Cl)c1)N1CCC(N2CCNC2=O)CC1	55786941	JKFVWVGBOKDMIU-UHFFFAOYSA-N	324.768	0.658	0	40	DCAB	
O=C(OCC(=O)N1CCOCC1)c1ccc2c(c1)OCCO2	3290786	DWKBFRGDFFEUFX-UHFFFAOYSA-N	307.302	0.473	0	40	DCAB	
CCOC(=O)C1=NN(c2ccccc2)[C@@H](C(=O)NCCOC)C1	57824146	NLXDTNCGEMNIMD-CQSZACIVSA-N	319.361	0.947	0	40	DCAB	
O=C(NCc1cnn(-c2ccccc2)c1)[C@H]1CCS(=O)(=O)C1	58018961	WIAJYVCWNNYQOM-ZDUSSCGKSA-N	319.386	0.923	0	40	DCAB	
COCCN(CC(N)=O)S(=O)(=O)c1cccc(C(C)=O)c1	58297336	XZDCPVDGMVPTDI-UHFFFAOYSA-N	314.363	0.012	0	40	DCAB	
COc1cc(C)c(S(=O)(=O)N2CCNC(=O)C2)cc1OC	27946146	QKZAOOUYPRYYHK-UHFFFAOYSA-N	314.363	0.133	0	40	DCAB	
O=C(NCCN1CCOCC1)c1ccc(N2CCCC2=O)cc1	20212782	BEDFIRWWFMTOME-UHFFFAOYSA-N	317.389	0.875	0	40	DCAB	
O=S(=O)(Cc1nnnn1-c1ccccc1)C[C@@H]1CCCO1	45359384	XSMQPFDYXHULJP-LBPRGKRZSA-N	308.363	0.756	0	40	DCAB	
O=C(NCCc1nc[nH]n1)[C@@H]1CN(Cc2ccccc2)CCO1	81763444	PDAREHBOQONBRG-AWEZNQCLSA-N	315.377	0.364	0	40	DCAB	
CC(C)Cn1c(S[C@H](C)C(N)=O)nnc1N1CCOCC1	8249983	DNCJHSSHGGHBRF-SNVBAGLBSA-N	313.427	0.737	0	40	DCAB	
Cc1cc(C(=O)N2CCn3c(Cn4cncn4)cnc3C2)no1	306126455	DWJYOQJLMGSUDA-UHFFFAOYSA-N	313.321	0.475	0	40	DCAB	
O=C(c1ccc(O)nn1)N1CCCN(C[C@H]2CCCO2)CC1	69326508	WPRKZFQOPVRWDK-GFCCVEGCSA-N	306.366	0.509	0	40	DCAB	
CC(=O)OC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(Cc3ccco3)C(=O)[C@H]12	409288437	HJSMKTDNPUMXBI-LMOYCYGVSA-N	317.297	0.651	0	40	DCAB	
NC(=O)[C@@H]1CCN(S(=O)(=O)c2cnn(-c3ccccc3)c2)C1	65488650	HMVCWTDSDDSOIA-LLVKDONJSA-N	320.374	0.368	0	40	DCAB	
CCN1C(=O)C(=O)N(CC(=O)N2CCc3sccc3C2)C1=O	14139362	AWAUQJOYZUTWIM-UHFFFAOYSA-N	321.358	0.444	0	40	DCAB	
CN(CN1C(=O)c2ccccc2C1=O)[C@H]1CCS(=O)(=O)C1	14167542	PFFOFLNHQZLTRY-JTQLQIEISA-N	308.359	0.359	0	40	DCAB	
CN(C)S(=O)(=O)CCCN1CCC[C@@H](Cn2cncn2)C1	69814072	RIADGQZZGDRQSU-CYBMUJFWSA-N	315.443	0.272	0	40	DCAB	
COc1ccc([C@H]2C[C@H]2C(=O)N2CCN(CCO)CC2)cc1	75604810	OOAJMLUNEUCJPO-HZPDHXFCSA-N	304.390	0.935	0	40	DCAB	
CN(CC(=O)NCC1(C(N)=O)CCOCC1)Cc1ccccc1	71841370	FTKYKMVQKXTPAE-UHFFFAOYSA-N	319.405	0.517	0	40	DCAB	
Cc1cc(NC(=O)CN2CCn3c(nnc3C3CC3)C2)on1	72268410	KMAHHMGEJBKDRF-UHFFFAOYSA-N	302.338	0.906	0	40	DCAB	
CS(=O)(=O)c1ccc(Cl)c(C(=O)N2CCNC(=O)C2)c1	72524898	NRTLSYVELIBGNZ-UHFFFAOYSA-N	316.766	0.316	0	40	DCAB	
O=C1NCCCC[C@@H]1NS(=O)(=O)c1ccc2c(c1)CCCO2	95458811	BOTHGBFXJIAQDN-ZDUSSCGKSA-N	324.402	0.959	0	40	DCAB	
Cc1nc(-c2ncccn2)sc1C(=O)NCc1nc[nH]n1	95955823	SLQTXAZMPSIWMV-UHFFFAOYSA-N	301.335	0.957	0	40	DCAB	
CCOC(=O)c1ccc(NC(=O)CN(C)S(C)(=O)=O)cc1	22606568	CXLXJJVRIHLBAQ-UHFFFAOYSA-N	314.363	0.693	0	40	DCAB	
CC1(C)C[C@H](S(=O)(=O)NC(=O)c2cnn3cccnc23)CO1	529111069	XZGOPXZQESQCOK-VIFPVBQESA-N	324.362	0.356	0	40	DCAB	
Cc1c[nH]nc1[C@@H]1CCCN(S(=O)(=O)N2CCOCC2)C1	72385312	MPZXGURQFWTFKQ-GFCCVEGCSA-N	314.411	0.475	0	40	DCAB	
Cn1nnnc1N1CCC[C@H](CNC(=O)CC(F)(F)F)C1	561360196	LXKNCKWJLVTIQY-MRVPVSSYSA-N	306.292	0.495	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCCC[C@H]2c2nncn2C)c1	72364521	LJHNJUOTZXMVSL-JTQLQIEISA-N	310.383	0.465	0	40	DCAB	
C[C@@H](CN1CCOCC1)NC(=O)c1ccc(-n2ccnc2)nc1	47151280	GYRXWSCJOCAXAT-ZDUSSCGKSA-N	315.377	0.718	0	40	DCAB	
CC(=O)N1Cc2ccnn2C[C@@H](C(=O)NCc2cccnc2)C1	96188879	ADBDUBSIWKWREW-AWEZNQCLSA-N	313.361	0.573	0	40	DCAB	
CN(C[C@@]1(O)CCN(c2ccccn2)C1)C(=O)c1cn(C)cn1	257311067	UHUOJXLPTPFIGS-INIZCTEOSA-N	315.377	0.529	0	40	DCAB	
CN(C)CC(=O)N1CCO[C@@](CO)(Cc2ccc(F)cc2)C1	585268848	ARPOKMSCQOOGIC-INIZCTEOSA-N	310.369	0.520	0	40	DCAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)COc2ccccc2F)[C@@H]1O	585286008	HDPZCJJJPVFFNG-KYOSRNDESA-N	313.325	0.438	0	40	DCAB	
NC(=O)CN1CCCN(C(=O)Cc2ccccc2Cl)CC1	71829405	HBBYHCPBRSPWED-UHFFFAOYSA-N	309.797	0.902	0	40	DCAB	
COc1cc(C2C(C(N)=O)=C(C)NC(C)=C2C(N)=O)ccc1O	19418617	VRBKLVAYMOKBBR-UHFFFAOYSA-N	317.345	0.606	0	40	DCAB	
C[C@@H]1CN(C(C)(C)CNC(=O)c2ccc[nH]c2=O)C[C@@H](C)O1	21063422	PMAMMHFUOMBRGR-VXGBXAGGSA-N	307.394	0.993	0	40	DCAB	
O=C(c1ccncc1)N1CCN(c2ncc(F)cn2)C(=O)C1	1775986104	VOMRJOYDFFPRJS-UHFFFAOYSA-N	301.281	0.500	0	40	DCAB	
CCn1c(O)nc2c(N3CCN(C(=O)C4CC4)CC3)ncnc21	2086945989	NKWBSHAUGODYEF-UHFFFAOYSA-N	316.365	0.610	0	40	DCAB	
CCc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1	4337908	QTPNDVHMXHRTQJ-UHFFFAOYSA-N	319.390	0.954	0	40	DCAB	
O=C(CNC(=O)c1ccco1)Nc1n[nH]c(C(F)(F)F)n1	36714248	BOLGMHPJFOJEPS-UHFFFAOYSA-N	303.200	0.785	0	40	DCAB	
O=C(CN1CCC[C@H](O)C1)N1CCN(Cc2ccsc2)CC1	51204654	LTILSCVNBUPWRO-HNNXBMFYSA-N	323.462	0.849	0	40	DCAB	
CN(C)C(=O)CN1CC[C@H]2[C@@H]1CCC(=O)N2c1cccnc1	107205982	NSAOLACGBKDBJK-KBPBESRZSA-N	302.378	0.740	0	40	DCAB	
Nc1nccnc1C(=O)N[C@@H]1CCS(=O)(=O)c2ccccc21	21497994	FAQCFNKCIFFHKZ-SNVBAGLBSA-N	318.358	0.707	0	40	DCAB	
NC(=O)C1CCN(C(=O)c2cccnc2N2CCOCC2)CC1	22017507	WUEKNTYNGBYENU-UHFFFAOYSA-N	318.377	0.256	0	40	DCAB	
CC1=NNC(=O)[C@@H]1[C@@H]1C/C(=C2\C=Nc3ccccc32)NNC1=O	100326349	TWXOBLJUIAHUDG-GFRZGADSSA-N	309.329	0.876	0	40	DCAB	
C[C@H]1CN(C(=O)[C@@H](Cc2ccccc2)n2cnnn2)CCO1	54214898	NKYNVLSVKAIGEG-GXTWGEPZSA-N	301.350	0.704	0	40	DCAB	
COc1ccc(CN2CCN(S(N)(=O)=O)CC2)cc1F	42634051	WKLHECDYSVBHRI-UHFFFAOYSA-N	303.359	0.155	0	40	DCAB	
CC(=O)N1CCN([C@@H]2CN(Cc3ncc(C)o3)C[C@@H]2C)CC1	76055288	UGRHNRTYNZKHCB-SWLSCSKDSA-N	306.410	0.967	0	40	DCAB	
O=C(CCn1cc(Cl)cn1)NCCCN1CCOCC1	27969092	OXKJENGUAJXTHF-UHFFFAOYSA-N	300.790	0.765	0	40	DCAB	
C[C@@H](C(=O)N1C[C@@H](N2CCOCC2)[C@H](C)C1)N1CCCCC1=O	107058050	BALFSZAZMDGRQM-QLFBSQMISA-N	323.437	0.567	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1cc(Br)c[nH]1	35179961	QJCBXEKPKIYARK-SSDOTTSWSA-N	307.169	0.694	0	40	DCAB	
O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)NCC1CC1	27463009	VDVQKPLYEZEQQN-KRWDZBQOSA-N	313.357	0.906	0	40	DCAB	
C[C@H](CN1CCOCC1)NC(=O)c1cnn(C)c1-n1cccc1	44940313	YPEVIEPLTOBFEE-CYBMUJFWSA-N	317.393	0.661	0	40	DCAB	
C[C@@H](NC(=O)Cn1nnc2ccccc2c1=O)[C@H]1CCCO1	27881635	ZTHIZTQIQYMDCV-ZWNOBZJWSA-N	302.334	0.475	0	40	DCAB	
Cc1cccc(CN2CCC(NC(=O)Cn3cnnn3)CC2)c1	48250291	SOFLZADAAPGCBB-UHFFFAOYSA-N	314.393	0.762	0	40	DCAB	
CCS(=O)(=O)c1ccc2c(c1)N1CCS(=O)(=O)N=C1O2	7777897	ULZWOLDTOHJKNW-UHFFFAOYSA-N	316.360	0.378	0	40	DCAB	
CCC(=O)N[C@@H]1CCCN(c2ncnc3c2CN(C)CC3)C1	65590819	IIJFUGJEKRHHKV-GFCCVEGCSA-N	303.410	0.960	0	40	DCAB	
Cc1nnc2n1C[C@@H](NC(=O)c1cccc(-n3cnnn3)c1)CC2	65530371	IBOZAXWIWKLQLW-LBPRGKRZSA-N	324.348	0.307	0	40	DCAB	
Cc1cc(NC(=O)Cn2[nH]c(=O)c3ccccc3c2=O)no1	14119917	QNOZPADRUZXBFR-UHFFFAOYSA-N	300.274	0.625	0	40	DCAB	
CN1C(=O)N(CC(=O)NC2=NCCS2)C(=O)C12CCCCC2	6648171	FZLFAWZOTIYSKZ-UHFFFAOYSA-N	324.406	0.802	0	40	DCAB	
CS(=O)(=O)N1CCC(C(=O)NCCCn2cccn2)CC1	6850036	BAIJLOZISVXBAZ-UHFFFAOYSA-N	314.411	0.061	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)NCCc1nnc2ccccn12	8394129	RONTWZBSVYDDPX-UHFFFAOYSA-N	321.362	0.855	0	40	DCAB	
CN(CC1CC1)C(=O)CN1CCO[C@H](CNc2cccnn2)C1	78893727	QZVXVEMEODMXBX-CQSZACIVSA-N	319.409	0.458	0	40	DCAB	
CCCn1ccc(C(=O)N2CCN(S(C)(=O)=O)CC2)n1	28245608	HLBLKZKVSXVSKT-UHFFFAOYSA-N	300.384	0.011	0	40	DCAB	
COc1ccc([C@H]2CC(=O)Nc3nc(N)[nH]c(=O)c32)c(OC)c1	9331224	HFKLELCCWQFYNW-SECBINFHSA-N	316.317	0.843	0	40	DCAB	
CC1CCN(C[C@H](O)CN2CCO[C@H](Cn3cncn3)C2)CC1	71877038	BRJWQOTUAZYODE-HOTGVXAUSA-N	323.441	0.072	0	40	DCAB	
CS(=O)(=O)[C@@H]1CCC[C@@H]1NCCC(=O)NC1CCCC1	97033305	OYJQTXBXHBTBMB-QWHCGFSZSA-N	302.440	0.991	0	40	DCAB	
COC(=O)CN(C)CCNS(=O)(=O)c1cc(F)ccc1F	95458405	HKXUIEVRBUUQFY-UHFFFAOYSA-N	322.333	0.348	0	40	DCAB	
CNC(=O)NC(=O)CN1CCN(CC(F)(F)F)CC1(C)C	95986114	UKQPDOYUMZBUAN-UHFFFAOYSA-N	310.320	0.401	0	40	DCAB	
COCCCNC(=O)CN1CCN(c2nc(C)cc(C)n2)CC1	95948458	ADFISVZCPGPXSR-UHFFFAOYSA-N	321.425	0.368	0	40	DCAB	
CCOC(=O)[C@](C)(O)CNC(=O)c1noc(-c2cccnc2)n1	95942226	UUQSKMYKIRYSRF-CQSZACIVSA-N	320.305	0.176	0	40	DCAB	
CC(=O)N1CCN(C(=O)CNC(=O)c2ccc(C)s2)CC1	33023709	QFFTUCBDIIXEKJ-UHFFFAOYSA-N	309.391	0.477	0	40	DCAB	
O=C1CC[C@H](CC(=O)NS(=O)(=O)[C@H]2C[C@@H]3CC[C@H]2C3)CN1	408502854	TWFFTPREIQCGOC-WYUUTHIRSA-N	314.407	0.537	0	40	DCAB	
NC(=O)c1ccc([C@H]2CN(C(=O)c3cscn3)CCO2)nc1	72388086	SWNQFQWJZDAKMD-GFCCVEGCSA-N	318.358	0.851	0	40	DCAB	
O=C(C1CN(S(=O)(=O)C2CC2)C1)N1CCc2ccccc2C1	70818182	ZXSCFEYSNOAYAG-UHFFFAOYSA-N	320.414	0.995	0	40	DCAB	
CC(=O)N1CCN(C(=O)[C@H]2CN(c3nccs3)CCO2)CC1	72366465	FHLOLTGUOPUOGV-GFCCVEGCSA-N	324.406	0.039	0	40	DCAB	
O=C(NCC(=O)N1CCCCC1)c1cnn([C@@H]2CCCNC2)c1	567779475	ZNTXACMGTCRIRW-CQSZACIVSA-N	319.409	0.550	0	40	DCAB	
COC(=O)[C@H]1CN(C(=O)CN2CCCC2=O)c2ccccc2O1	225885452	RBEBSKHYZJCAJD-CYBMUJFWSA-N	318.329	0.576	0	40	DCAB	
Cc1cc(NS(=O)(=O)c2ccc(OCC(N)=O)cc2)n(C)n1	226744268	JDEBUTIVWDQZKE-UHFFFAOYSA-N	324.362	0.393	0	40	DCAB	
CC(C)Cc1noc([C@H]2CCCN(C(=O)Cn3cnnn3)C2)n1	40714813	PQJIOMQGULGXHC-NSHDSACASA-N	319.369	0.661	0	40	DCAB	
CC(C)N1CCN(C(=O)c2cccc(S(N)(=O)=O)c2)CC1	89885201	LUTSYNAPROEFQX-UHFFFAOYSA-N	311.407	0.500	0	40	DCAB	
CCOC(=O)C1=NN[C@H]2C(=O)N(c3cc(C)ccc3C)C(=O)[C@H]12	96316598	MDDAPCSZKDCYDM-NWDGAFQWSA-N	315.329	0.684	0	40	DCAB	
Cc1nc(C(=O)NC[C@]2(O)CCN(c3cnccn3)C2)co1	257201460	AHUPDJZACGFQHF-CQSZACIVSA-N	303.322	0.144	0	40	DCAB	
COc1ccc(CN2C[C@@H](O)[C@H](NC(=O)c3cc[nH]n3)C2)cc1	257288389	PUAALMQUKXJXRW-HUUCEWRRSA-N	316.361	0.393	0	40	DCAB	
O=C(N[C@@H]1CC[C@H]2Oc3ccccc3N[C@H]2[C@@H]1O)c1cn[nH]c1	257252225	JTZSYSSVINRXQM-NMFUWQPSSA-N	314.345	0.905	0	40	DCAB	
CS(=O)(=O)Nc1ccc2c(c1)[C@H](NS(C)(=O)=O)CCC2	282294026	LSKFRCHZUUQYNU-GFCCVEGCSA-N	318.420	0.985	0	40	DCAB	
NC(=O)CCN1CCOC[C@](O)(COc2cccc(F)c2)C1	585268892	CSPNAIPETWNUEJ-HNNXBMFYSA-N	312.341	0.143	0	40	DCAB	
CO[C@@H]1COC[C@@H](N(C)Cc2ccc(C(=O)N(C)C)cc2)[C@@H]1O	585291985	UTPKGKGUUZICSG-OAGGEKHMSA-N	322.405	0.595	0	40	DCAB	
CNC(=O)CC[C@@]1(OC)CCCN(C(=O)CCC(=O)O)C1	585276423	OOCRFMHFVIXCRG-AWEZNQCLSA-N	300.355	0.385	0	40	DCAB	
CNC(=O)C[C@H]1CN(C(=O)c2cnccn2)Cc2ccnn21	585095336	OAATWXOGLLFRLT-NSHDSACASA-N	300.322	0.006	0	40	DCAB	
NC1=C([O])N2C(C(=O)O)=C(CSc3cnn[nH]3)CS[C@H]12	1560411714	DDXADUYACNVOSW-SECBINFHSA-N	312.356	0.182	0	40	DCAB	
COCCN1CC2=C(C1=O)[C@@H](c1cccc(OC)c1)NC(=O)N2	12113443	AQUPUGYNWSFNFT-CQSZACIVSA-N	317.345	0.792	0	40	DCAB	
COCC(=O)N1CCc2nc3scc(C)c3c(=O)n2CC1	13227976	UGDFBHXHKJAJJL-UHFFFAOYSA-N	307.375	0.798	0	40	DCAB	
CCc1nc2ccccc2c2nn(CC(=O)NC3CC3)c(=O)n12	19523254	IDGMHXZQMVGCRO-UHFFFAOYSA-N	311.345	0.885	0	40	DCAB	
COc1cccc(N2C[C@H](NC(=O)NC[C@@H](C)O)CC2=O)c1	4373302	PETSFAFAKNFJPF-GHMZBOCLSA-N	307.350	0.481	0	40	DCAB	
COCC(C)(C)C(=O)N1C[C@H](c2cnn(C)c2C)[C@@H](C(N)=O)C1	527580449	HCNNEWHCKKFMDS-OLZOCXBDSA-N	322.409	0.428	0	40	DCAB	
CS(=O)(=O)N1CCCN(C(=O)c2ccccc2F)CC1	32776890	DPXCHRVXCXHWAD-UHFFFAOYSA-N	300.355	0.933	0	40	DCAB	
CC(C)N1C[C@H]2CN(C(=O)c3cnn(C)c3)CC[C@@H]2OCC1=O	2037984638	ICERLIGKZMSFIH-KGLIPLIRSA-N	320.393	0.518	0	40	DCAB	
O=C(NCc1ccco1)C(=O)NC[C@@]1(O)CCCc2occc21	1565523484	QDGPGJCQULEJBE-INIZCTEOSA-N	318.329	0.829	0	40	DCAB	
CNC(=O)Cn1nc(C)c2cnn(-c3ccccc3C)c2c1=O	12228617	BCQSKXOYMDDIBA-UHFFFAOYSA-N	311.345	0.945	0	40	DCAB	
C[C@H]1CN(C(=O)CSc2nc(O)c3c[nH]nc3n2)C[C@@H](C)O1	16047541	BWASVLGGYDPHQL-OCAPTIKFSA-N	323.378	0.786	0	40	DCAB	
CC(=O)N1CC[C@@]2(C1)CN(c1ccsc1)C(=O)CN2C(C)=O	2055812427	RFPWISCYVCFRLR-OAHLLOKOSA-N	321.402	0.934	0	40	DCAB	
C[C@H](NC(=O)Cn1ccc(=O)n(C)c1=O)c1cc(F)ccc1F	40514095	JOILSMNDEIYDEX-VIFPVBQESA-N	323.299	0.703	0	40	DCAB	
CNC(=O)C1CCN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1	11837309	XOYVYAAUFIACHG-UHFFFAOYSA-N	314.345	0.521	0	40	DCAB	
Cc1nnc(SCC(=O)NCC2CCCCC2)n(N)c1=O	2624192	VRFZJZCHENEQMS-UHFFFAOYSA-N	311.411	0.449	0	40	DCAB	
CCCNC(=O)C1(NC(=O)C2=NN(C)C(=O)CC2)CCCCC1	69509085	VVVHJXQBYBHRPC-UHFFFAOYSA-N	322.409	0.940	0	40	DCAB	
C[C@H]1CN(C(=O)C2=NN(c3ccccc3)C(=O)[C@H](C)N2)CCO1	32920242	DOQUTMKGDJRIJM-RYUDHWBXSA-N	316.361	0.572	0	40	DCAB	
COc1ccc(NC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cn1	102802909	NLUOLJVPHSUTKJ-RYUDHWBXSA-N	315.329	0.980	0	40	DCAB	
O=C(c1cccnc1-n1cccn1)N1CCN(C2CC2)C(=O)C1	89774285	SOMBNTIFGWDRNR-UHFFFAOYSA-N	311.345	0.714	0	40	DCAB	
O=C(N[C@@H]1CCCCNC1=O)c1ccnc(-n2cncn2)c1	53807450	QEAQLAFWHNTASE-LLVKDONJSA-N	300.322	0.061	0	40	DCAB	
C[C@@H](OC(=O)CCc1nc2ccccc2c(=O)n1C)C(N)=O	23228588	KBMPVZVYDVRFHX-SECBINFHSA-N	303.318	0.283	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3C)CCO1	36075941	DUGIUZLKKLQWBD-JTQLQIEISA-N	310.375	0.615	0	40	DCAB	
C[C@@H](NC(=O)Cn1nnn(-c2cccs2)c1=O)c1ccco1	44892895	FRHLJGJTNLDAJM-SECBINFHSA-N	319.346	0.961	0	40	DCAB	
CCN1CCC[C@@H]1CNC(=O)[C@@H]1CCCCN1S(C)(=O)=O	44869188	UTEBLFAJAZHTCT-OLZOCXBDSA-N	317.455	0.401	0	40	DCAB	
CNC(=O)CN(C)C[C@@H](O)Cn1cnc2cc(C)c(C)cc21	44975300	NASBLJAAECZVIL-CYBMUJFWSA-N	304.394	0.692	0	40	DCAB	
CN1CCCN(S(=O)(=O)N2CCc3ccccc3C2)CC1	48253923	BUWGYVVHWQKJGE-UHFFFAOYSA-N	309.435	0.927	0	40	DCAB	
O=c1nc(NCCCN2CCOCC2)[nH]nc1-c1ccccc1	16045962	ZHMFESSEPHDNOP-UHFFFAOYSA-N	315.377	0.966	0	40	DCAB	
CC(C)NC[C@H](O)C(=O)N[C@H](C)[C@@H]1COc2ccccc2O1	4024392	NOLYDRWVAQOLDK-XUJVJEKNSA-N	308.378	0.690	0	40	DCAB	biogenic
Cc1nn(C)c2sc(C(=O)N3CCO[C@H](C(=O)O)C3)cc12	49864796	SRIKNDPNWPDMKB-VIFPVBQESA-N	309.347	0.869	0	40	DCAB	
CCN(C[C@@H]1COc2ccccc2O1)C(=O)[C@H]1CNC(=O)N1	89969174	SCZDXZVNTPUWPS-GHMZBOCLSA-N	305.334	0.356	0	40	DCAB	
O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCC3)N1CC(O)C1	95967822	ZBMRHYXAAMPSBE-UHFFFAOYSA-N	319.386	0.609	0	40	DCAB	
CN(C)C(=O)CO[C@H]1CN(Cc2ccncc2)[C@@H]2COC[C@@H]21	306129068	HTQKSBMFJOPRIC-ZNMIVQPWSA-N	305.378	0.386	0	40	DCAB	
Cc1cc(C(=O)N[C@H]2[C@H](O)[C@H](O)C[C@@H]2c2cccnc2)no1	77261742	PSIHBJBBVNLORV-FMKGYKFTSA-N	303.318	0.386	0	40	DCAB	biogenic,in-vitro
CC(=O)N1CCC[C@@H]1c1nc(C)cc(N2CC(C(=O)O)C2)n1	72365209	SECACFYALVMKDU-GFCCVEGCSA-N	304.350	0.989	0	40	DCAB	
CCn1nnc2c1[C@@H](COC)CN(C(=O)c1ccnnc1)C2	96045512	IMPLNRCIFORREY-LLVKDONJSA-N	302.338	0.474	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(=O)COC2CCCC2)Cc2ccnn21	247971222	URJXRRJGRXJWDY-ZDUSSCGKSA-N	306.366	0.472	0	40	DCAB	
CC(=O)N1C[C@@H]2CN(C(=O)N3CCOCC3)CCN2C(C)(C)C1	253401453	MYXBMCFMFXIXTF-AWEZNQCLSA-N	324.425	0.066	0	40	DCAB	biogenic,in-vitro
NC(=O)[C@@]1(c2cnccn2)CCCN1C(=O)CN1CCCCC1	257250265	JLUXIXRMAYKBDU-INIZCTEOSA-N	317.393	0.266	0	40	DCAB	
CNC(=O)[C@@]1(c2cnccn2)CCCN1Cc1ccn(C)n1	257270014	MSLFWAHYQHRNFY-HNNXBMFYSA-N	300.366	0.447	0	40	DCAB	
CCc1noc(CCC(=O)N2CCO[C@H](c3cnccn3)C2)n1	257319111	VQUUIHCOXSPWGB-LBPRGKRZSA-N	317.349	0.955	0	40	DCAB	
CCCNC(=O)C[C@@H]1C[C@H]2O[C@H](CNC3CCC3)[C@@H](O)[C@H]2O1	604381182	DYCIZZDPDIMVJT-HGYYMRRCSA-N	312.410	0.331	0	40	DCAB	biogenic,in-vitro
CC(=O)NCC(=O)N1CC[C@@](O)(COc2ccc(F)cc2)C1	585269426	TULVXAOFPFDFBY-HNNXBMFYSA-N	310.325	0.304	0	40	DCAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)CCc2ccc(F)cc2)[C@@H]1O	585286585	MHPKNMYPAWAPFU-FMKPAKJESA-N	311.353	0.991	0	40	DCAB	
Cc1cc(C(=O)NC[C@H]([C@H]2CCOC2)N2CCOCC2)on1	44911402	PDLQHENTSJPSID-QWHCGFSZSA-N	309.366	0.450	0	40	DCAB	
O=S1(=O)C[C@H](NC2CC2)[C@@H](S(=O)(=O)c2ccccc2)C1	55408349	AGFGVDKQFCSRPE-STQMWFEESA-N	315.416	0.378	0	40	DCAB	
O=C1CC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)N1	2106047	QMMASWWWQRGQQC-STQMWFEESA-N	315.329	0.558	0	40	DCAB	biogenic
CCOC(=O)[C@H](C)NC(=O)NCc1nc(-c2cc(C)on2)no1	238862487	KZIWTIGVNHDMAA-QMMMGPOBSA-N	323.309	0.784	0	40	DCAB	
CCn1nccc1C(=O)N1CCO[C@@]2(CCCCN(C)C2=O)C1	2037985076	XDHJMNVTSHMADF-INIZCTEOSA-N	320.393	0.757	0	40	DCAB	
O=C1CC(C(=O)N2CC3(C[C@@H](NCC4CC4)CS3)C2)=CC=N1	2056224472	RLGYVMNXRHXINZ-CYBMUJFWSA-N	319.430	1.000	0	40	DCAB	
O=C(CNC(=O)c1cnn(-c2ccccc2)n1)OCC1CC1	69538138	GLZJVOWZSJWXPJ-UHFFFAOYSA-N	300.318	0.950	0	40	DCAB	
O=C(NCC(F)(F)F)[C@H]1CCCN1c1ccc2nnnn2n1	40511182	VAVSWIGTPJHFBO-SSDOTTSWSA-N	315.259	0.167	0	40	DCAB	
Cc1cc(CN2CCN(C[C@@H](O)Cn3cccn3)CC2)no1	51254742	VLFCTIOMBABSEC-OAHLLOKOSA-N	305.382	0.358	0	40	DCAB	
CCOC(=O)C1=C(COC(=O)c2ccco2)NC(=O)N[C@H]1C	6122999	GBYPJIMGSDNOIU-QMMMGPOBSA-N	308.290	0.955	0	40	DCAB	
CN1CCN(c2c(NCc3ccccc3F)c(=O)c2=O)CC1	101682368	XNWASHROCIJXIO-UHFFFAOYSA-N	303.337	0.786	0	40	DCAB	
CCN(CC)C(=O)NCCN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	103557847	YJCPYKRZQWCHEM-WUHRBBMRSA-N	305.378	0.845	0	40	DCAB	
Cc1nn(C)c(C)c1NC(=O)[C@@H](C)N1CCO[C@@H](CN(C)C)C1	106787412	XKINAPNVCBZSFL-KGLIPLIRSA-N	323.441	0.626	0	40	DCAB	
CCN1C[C@H](C)[C@H](NS(=O)(=O)c2cccc(C(N)=O)c2)C1	76058360	QHLODQSUAKNYLR-GXFFZTMASA-N	311.407	0.404	0	40	DCAB	
C[C@@H](NC(=O)c1ccc(N2CCNC2=O)cc1)C(=O)N(C)C	77194291	ZNDUJDMMVVTVEN-SNVBAGLBSA-N	304.350	0.423	0	40	DCAB	
CCN(CC)C(=O)CCNS(=O)(=O)c1cn(C)c(C)n1	58296035	KPKJIOMBJXBTJI-UHFFFAOYSA-N	302.400	0.265	0	40	DCAB	
O=C1CN(CC(=O)N2CCS[C@H]2c2ccccc2F)CCN1	14018173	JBIAQMHHADCHNC-HNNXBMFYSA-N	323.393	0.832	0	40	DCAB	
C[C@H]1CCCC[C@@H]1NC(=O)CN1CCN(S(C)(=O)=O)CC1	15400893	JMMIPBCTCGEWEX-STQMWFEESA-N	317.455	0.259	0	40	DCAB	
CN(CC(F)(F)F)C(=O)CNc1cnn(C)c(=O)c1Cl	78340200	BOICILOXRPBZHF-UHFFFAOYSA-N	312.679	0.866	0	40	DCAB	
CC1(C)NC(=O)N(CCN2CCCC[C@@H]2Cn2cncn2)C1=O	71876337	UOJOZQVKUQLFRO-GFCCVEGCSA-N	320.397	0.463	0	40	DCAB	
CCCC[C@H](N[C@@H]1CCN(S(C)(=O)=O)C[C@@H]1C)C(N)=O	72300488	VGRSHNWZTTVZIG-TUAOUCFPSA-N	305.444	0.290	0	40	DCAB	
CN(C)CCN(CC(=O)O)C(=O)CCNC(=O)c1ccccc1	89314271	LAHYNTOXUQXNHG-UHFFFAOYSA-N	321.377	0.281	0	40	DCAB	
CS(=O)(=O)N1CCN(c2ccc(-n3cnnc3)cc2)CC1	45958032	JHNKBIALNSTJJE-UHFFFAOYSA-N	307.379	0.349	0	40	DCAB	
Cn1cccc1[C@@H](O)CNC(=O)C(=O)NCc1ccc(F)cc1	75155147	BXIOXXLHLPRKDA-AWEZNQCLSA-N	319.336	0.630	0	40	DCAB	
C[C@H](Cn1cncn1)NC(=O)N1C[C@@H](N2CCOCC2)C[C@H]1C	332811318	LUFQARYKAYLRSV-MCIONIFRSA-N	322.413	0.171	0	40	DCAB	
CCn1cc(C(=O)N(C)[C@@H]2CC[C@@H](N3CCCC3)[C@@H]2O)cn1	257332733	XYLOLXQPDUQLCU-RBSFLKMASA-N	306.410	0.963	0	40	DCAB	
CNC(=O)C[C@]1(COC)CCCN1C(=O)Cc1nonc1C	585278013	OVSHSNXSRNHKCR-AWEZNQCLSA-N	310.354	0.064	0	40	DCAB	
CCCNC[C@@]1(O)CCN(C(=O)Cc2ccccc2)C[C@@H]1O	585289062	CQNHCCIRRCICOF-RDJZCZTQSA-N	306.406	0.553	0	40	DCAB	
Cc1noc(C)c1C(=O)N1C[C@H](C(=O)N(C)C)[C@H]2OCC[C@@H]21	585109044	PYCPADXAZKUJSA-GMXVVIOVSA-N	307.350	0.609	0	40	DCAB	
CCS(=O)(=O)NCCCN1CCN(C(=O)[C@@H]2C[C@H]2C)CC1	89274468	VZYAWGCKCJTFHR-CHWSQXEVSA-N	317.455	0.116	0	40	DCAB	
CC(=O)O[C@@]12[C@@H]3[C@H]4[C@@H]1[C@@H]1[C@H]2[C@H]3[C@@]1(Br)C41OCCO1	239563207	XZCCOLJFEOMFTM-XAKORCABSA-N	313.147	0.930	0	40	DCAB	
Cc1cc2[nH]c(=O)[nH]c2cc1S(=O)(=O)N1CCN(C)CC1	36286779	VOZPNPULHPTFDH-UHFFFAOYSA-N	310.379	0.101	0	40	DCAB	
Cc1cc(=O)oc2ccc(OCC(=O)N3CCNC(=O)C3)cc12	31223507	DURIBASZYQGRET-UHFFFAOYSA-N	316.313	0.439	0	40	DCAB	
COc1ncccc1NC(=O)C1CCN(S(C)(=O)=O)CC1	40541643	BOWLPEBMAPSBTF-UHFFFAOYSA-N	313.379	0.700	0	40	DCAB	
CN1C(=O)[C@H](NC(=O)C(=O)NC2CCCC2)c2ccccc21	101668176	UYXZBVMGVDMOQC-CYBMUJFWSA-N	301.346	0.879	0	40	DCAB	
O=C1OCC[C@@H]1N1CCN(Cc2ccc3c(c2)OCO3)CC1	22929867	WLILDUWFMAVEEE-ZDUSSCGKSA-N	304.346	0.848	0	40	DCAB	
CO[C@@H](CNC(=O)CC[C@@H]1NC(=O)NC1=O)c1ccccc1	42750969	RFOZSVONHOPHQI-RYUDHWBXSA-N	305.334	0.479	0	40	DCAB	
COc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1	12442718	YJEJLWOCGMOMRF-UHFFFAOYSA-N	314.345	0.685	0	40	DCAB	
C[C@H](O)CN1CCN(CC(=O)N(C)Cc2ccco2)C[C@@H]1C	106869299	FUTGUFYFYRNJHP-KBPBESRZSA-N	309.410	0.625	0	40	DCAB	
CNC(=O)NC(=O)CCN(C)CC(=O)Nc1cc(C)ccn1	69383585	CIEQRJQMEPGMKD-UHFFFAOYSA-N	307.354	0.106	0	40	DCAB	
CC(C)(C)C(=O)NCC(=O)Nc1cccc2c(=O)[nH]nc(O)c12	58230870	AKFWKARKTBOXBO-UHFFFAOYSA-N	318.333	0.730	0	40	DCAB	
Cn1ccnc1CN1CCN(CCCN2CCCC2=O)CC1	69455787	FYDNJJPLYARKSX-UHFFFAOYSA-N	305.426	0.550	0	40	DCAB	
CC(=O)N1CCCN([C@H]2CN(Cc3ncc[nH]3)C[C@@H]2C)CC1	89937266	DNCHFYDQPFATCK-ZFWWWQNUSA-N	305.426	0.784	0	40	DCAB	
CN(Cc1ccc(-c2nnn[nH]2)cc1)C(=O)c1ccn(C)c(=O)c1	65535360	QFCUYZDXHMXRLH-UHFFFAOYSA-N	324.344	0.838	0	40	DCAB	
O=C(Cn1nnc(-c2ccco2)n1)N[C@H]1CCc2nccn2C1	65516229	RILYZPUHWBQCLQ-JTQLQIEISA-N	313.321	0.261	0	40	DCAB	
CC(C)[C@H]1C(=O)NCCN1C(=O)[C@@H](C)NC(=O)C1CCCC1	66653224	AKCWUKGVIPBAIQ-YPMHNXCESA-N	309.410	0.664	0	40	DCAB	
Cn1c(=O)c2ccccc2n2c(CN3CCC(O)CC3)nnc12	19356981	JKKGDVXRUPEFLU-UHFFFAOYSA-N	313.361	0.538	0	40	DCAB	
CC[C@H](O)CN1CCN(C(=O)[C@H]2CCCN(C(C)=O)C2)CC1	71881759	LTKHMOKFSAXSAG-GJZGRUSLSA-N	311.426	0.160	0	40	DCAB	
COCCNC(=O)CN1C(=O)COc2ccc(C(C)=O)cc21	19960928	DBVWDHAAMTUKAI-UHFFFAOYSA-N	306.318	0.377	0	40	DCAB	
CCCS(=O)(=O)Nc1cccc(C(=O)N[C@@H](C)CO)c1	97202312	FXGCMGFEXRKTHZ-JTQLQIEISA-N	300.380	0.949	0	40	DCAB	
Cc1c(CNC(=O)NCc2cnc(N(C)C)n2C)cnn1C	95442751	PCBAVIBIVCTJPD-UHFFFAOYSA-N	305.386	0.527	0	40	DCAB	
CCN1CCN(C(=O)NC[C@@]23CNC[C@@]2(C(F)(F)F)C3)CC1	1551572045	WSXDJXPDRPDLTJ-OLZOCXBDSA-N	320.359	0.876	0	40	DCAB	
CC(C)Cn1ccc(C(=O)N[C@@H]2CCN([C@@H]3CCNC3=O)C2)n1	1014601578	JWMVNWKATMLBRP-TZMCWYRMSA-N	319.409	0.232	0	40	DCAB	
COCCNc1nccnc1C1CCN(S(C)(=O)=O)CC1	72364908	DZAZTLTYUHLOFD-UHFFFAOYSA-N	314.411	0.674	0	40	DCAB	
O=C(c1cc2nc[nH]c2cc1F)N1CC(N2CCNC2=O)C1	565035084	QHAANEDERYMYGG-UHFFFAOYSA-N	303.297	0.552	0	40	DCAB	
CS(=O)(=O)N1CCC(c2nnc(SCC(=O)O)[nH]2)CC1	224972370	HJPPGQKZYYCLBA-UHFFFAOYSA-N	320.396	0.120	0	40	DCAB	
CC(C)N1C(=O)[C@H](NC(=O)C(=O)NC[C@H](C)O)c2ccccc21	40285643	DQUXKQSVUJUGDS-GXFFZTMASA-N	319.361	0.096	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CN(Cc2ccco2)C[C@@H]2CCCO[C@@H]21	96040625	SEEBFYDYAJJROA-YUTCNCBUSA-N	314.407	0.808	0	40	DCAB	
COCC(=O)NC[C@@H]1CN(Cc2nccs2)Cc2cncn21	247845074	PJPQLKMKWIASDK-GFCCVEGCSA-N	321.406	0.659	0	40	DCAB	
O=C(NC[C@H]1Cc2ccccc2CN1)N1CC(O)(C2CC2)C1	1550291186	SESNVDNLYPZPNJ-OAHLLOKOSA-N	301.390	0.867	0	40	DCAB	
Nc1nccnc1[C@H]1CN(C(=O)c2n[nH]c3c2CCC3)CCO1	257245420	IPKDBVGETIYKLL-LLVKDONJSA-N	314.349	0.484	0	40	DCAB	
COc1cccc(S(=O)(=O)N2CC[C@](O)(CN(C)C)C2)c1	257276430	NTSVOLFVRSPDEO-AWEZNQCLSA-N	314.407	0.382	0	40	DCAB	
O=C(CCN1CCCC1=O)N[C@@H]1CCC[C@@H](n2ccnc2)[C@@H]1O	257306959	SWSFLVNMGPEAJK-XJKCOSOUSA-N	320.393	0.466	0	40	DCAB	
O=C(c1cccnc1)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1	257221143	DNRFZDRRMFWSSI-CHWSQXEVSA-N	311.332	0.998	0	40	DCAB	
Cc1noc(CC(=O)N2CC[C@H]3[C@H]2CC(=O)N3CC2CC2)n1	585107686	WRBYRJYLPYOLFV-NWDGAFQWSA-N	304.350	0.532	0	40	DCAB	
CC(C)CN1CCO[C@@H]2CN(C(=O)c3ncn(C)n3)C[C@@H]2C1	585108010	VIJJEXIXOLPVQF-QWHCGFSZSA-N	307.398	0.244	0	40	DCAB	
Nc1cnn(CC(F)(F)F)c1C(=O)NCCN1CCOCC1	685936304	PMAUNCAOXBXIEQ-UHFFFAOYSA-N	321.303	0.090	0	40	DCAB	
O=C(NCc1ccoc1)[C@@H]1CC(=O)N(CCN2CCOCC2)C1	63863500	SKBWOUUACWBZBG-CQSZACIVSA-N	321.377	0.077	0	40	DCAB	
Cc1noc2ncc(C(=O)NC[C@H]3CCS(=O)(=O)C3)cc12	65380220	YEHGKKPLTYMMIM-SECBINFHSA-N	309.347	0.696	0	40	DCAB	
COC(=O)COc1ccc(/C=C(/C#N)C(=O)NC(N)=O)cc1	8092062	FWIAIUSQMYLIRX-POHAHGRESA-N	303.274	0.340	0	40	DCAB	
Cc1csc(Sc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)n1	16363202	NBJMOYXOZYXLGA-UHFFFAOYSA-N	309.376	0.876	0	40	DCAB	
Cn1cnc2c(N3C[C@H]4CN(C(=O)C5CC5)C[C@@H]4C3)ncnc21	1888865709	OJZQMDQMOZJIEX-RYUDHWBXSA-N	312.377	0.668	0	40	DCAB	
CN(C)[C@@H]1CN(S(=O)(=O)c2ccc(F)c(F)c2)C[C@H]1O	257335907	YMJYXGUWXVSKSJ-VXGBXAGGSA-N	306.334	0.260	0	40	DCAB	
CCN1CCO[C@H]2CN(C(=O)Cn3ccccc3=O)CC[C@@H]2C1	1565551042	LUQMKRXAMMEBPL-CABCVRRESA-N	319.405	0.418	0	40	DCAB	
CCN1CCO[C@@H]2CN(C(=O)c3cc(OC)no3)CC[C@@H]2C1	1565553108	KUWKBYKSKLHHOY-DGCLKSJQSA-N	309.366	0.866	0	40	DCAB	
Cn1c(=O)[nH]c(=O)c2c1nc1n2CC(c2ccc(F)cc2)=NN1	4316693	AYMLGSLOLZVENY-UHFFFAOYSA-N	314.280	0.392	0	40	DCAB	
Cn1c(=O)c2c(-c3ccccc3F)n(CCO)cc2n(C)c1=O	15081862	QUQAACHSXFFNFB-UHFFFAOYSA-N	317.320	0.837	0	40	DCAB	
CN1CCN(CC(=O)Nc2cccc(C(=O)NC3CC3)c2)CC1	28901078	UTRGMMPVUFGTRM-UHFFFAOYSA-N	316.405	0.765	0	40	DCAB	
CCOc1ccnc(N2CCN(C(=O)[C@H]3CCCO3)CC2)n1	69518304	GRZMAZJWQGGUTJ-GFCCVEGCSA-N	306.366	0.703	0	40	DCAB	
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](O)[C@H]1NC(C)=O	4530868	XCDVOAZVARITEI-ODICJLLRSA-N	323.345	0.338	0	40	DCAB	
NC(=O)c1csc(C(=O)N[C@@H](C(N)=O)c2ccccc2)c1	53266337	SSGCYMRBCVYXPC-LLVKDONJSA-N	303.343	0.803	0	40	DCAB	
CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1cc(Cl)c[nH]1	104118717	ADPLWAVPLWBWKN-JTQLQIEISA-N	312.757	0.135	0	40	DCAB	
C[C@H](Cn1cccn1)NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1	42502572	IDHXWDRUBMIVLQ-VXGBXAGGSA-N	314.411	0.059	0	40	DCAB	
CN(Cc1cnn(C)c1)C(=O)[C@H]1CCCCN1S(C)(=O)=O	24478400	WGVDMOTVNOGIBQ-GFCCVEGCSA-N	314.411	0.193	0	40	DCAB	
CC(=O)N1CCC[C@H](C(=O)N[C@H](C(N)=O)c2ccccc2)C1	55209602	ARGLMOCWHTUFEO-KBPBESRZSA-N	303.362	0.588	0	40	DCAB	
O=C(c1ccoc1)N1C[C@H](N2CCOCC2)[C@@H]2OCCC[C@@H]21	107204053	XGAATRVYEXBNEW-SOUVJXGZSA-N	306.362	0.984	0	40	DCAB	
C[C@]1(NC(=O)CN2CCc3ccccc32)CCS(=O)(=O)C1	12533738	LJVUXCYECUCPAK-HNNXBMFYSA-N	308.403	0.743	0	40	DCAB	
C[C@H](NC(N)=O)C(=O)NCc1ccccc1Cn1cccn1	25406483	PQYGFEFNJIPQKP-NSHDSACASA-N	301.350	0.604	0	40	DCAB	
Cc1cc(CN2CCN(C(=O)CCn3cccn3)CC2)on1	44893872	YSECVLIBRQWXAZ-UHFFFAOYSA-N	303.366	0.914	0	40	DCAB	
C[C@H]1CN(c2cc(N3CCC[C@@H]3C(N)=O)ncn2)C[C@@H](C)O1	69632099	NZGBWCATMWNPEU-GRYCIOLGSA-N	305.382	0.544	0	40	DCAB	
CSCCC(=O)NCCc1ccc(S(N)(=O)=O)cc1	3418310	BXDGTDVSHBJHTB-UHFFFAOYSA-N	302.421	0.746	0	40	DCAB	
CCn1ncc(S(=O)(=O)N2CCC(C(=O)O)CC2)c1C	4294530	SFTHHJOKHDTDIK-UHFFFAOYSA-N	301.368	0.697	0	40	DCAB	
O=C(Nc1cccnc1)C(=O)N1CCN(C(=O)C2CCC2)CC1	69743993	SDDHREGJQIEQFC-UHFFFAOYSA-N	316.361	0.491	0	40	DCAB	
COc1ccc([C@@H](CC(=O)NS(C)(=O)=O)NC(C)=O)cc1	65437298	LBILOJRFGQRDFX-GFCCVEGCSA-N	314.363	0.338	0	40	DCAB	
COc1ccc(CNC(=O)C[S@@](=O)CC(=O)O)cc1OC	5351448	CONGEKDSFSXCHV-NRFANRHFSA-N	315.347	0.153	0	40	DCAB	
Cc1ccccc1OCCCN1CCN(S(N)(=O)=O)CC1	69849030	NZFBCUFWPBZJQI-UHFFFAOYSA-N	313.423	0.585	0	40	DCAB	
CN(CC(=O)N1CCC[C@H]1[C@H]1CCCN1C)c1cnccn1	69840735	YZZUHGVMQYBOAY-KGLIPLIRSA-N	303.410	0.998	0	40	DCAB	
CCOc1ccccc1Cn1cnc2c1c(=O)n(C)c(=O)n2C	6972424	WHEYCVYTUIUUHA-UHFFFAOYSA-N	314.345	0.881	0	40	DCAB	
O=c1[nH]c(O)nnc1SCc1cc(=O)n2ccccc2n1	71405405	ZCELNZVYIPGPML-UHFFFAOYSA-N	303.303	0.171	0	40	DCAB	
CC[C@@H]1CN(CC(=O)NCC(F)(F)F)CCN1C[C@@H](C)O	71864655	UYPNRTYUCDYNGY-GHMZBOCLSA-N	311.348	0.442	0	40	DCAB	
Cc1cc(C(=O)N[C@@H]2CCS(=O)(=O)C2)nc(N2CCCC2)n1	72241133	TUUKLSATMMKGOH-LLVKDONJSA-N	324.406	0.302	0	40	DCAB	
C[C@@H]1CCc2sc(C(=O)N3C[C@@H](O)C[C@@H]3C(N)=O)cc2C1	89930080	QAIWWQKQSUDIKB-DVVUODLYSA-N	308.403	0.934	0	40	DCAB	
Cc1cc(CS(=O)(=O)NCc2c(C)c(C)n[nH]c2=O)no1	95468361	NJSGQNKBOMMOMH-UHFFFAOYSA-N	312.351	0.303	0	40	DCAB	
O=C(O)[C@H]1CCCCN1C(=O)Cn1c(=O)[nH]c2ccccc21	95424210	GSODGPHCZXNFKE-GFCCVEGCSA-N	303.318	0.795	0	40	DCAB	
C[C@]1(C2CCN(C(=O)NC[C@@H]3CCCO3)CC2)NC(=O)NC1=O	75106742	CCVFDOWPMBYDBD-XHDPSFHLSA-N	324.381	0.185	0	40	DCAB	
O=C(NCCN1CCNCC1)c1ccncc1C(F)(F)F	516568873	HVCZFMMQVWHVTD-UHFFFAOYSA-N	302.300	0.735	0	40	DCAB	
Cc1c(N[C@@H]2CNC(=O)C2)nn2c(C(F)(F)F)nnc2c1C	548692338	XRWONLURKFLXEU-ZETCQYMHSA-N	314.271	1.060	0	40	DCAB	
Nc1nc2[nH]cc(CN3C(=O)c4ccccc4C3=O)c2c(=O)[nH]1	38265853	UCSCQJZOLSHFLO-UHFFFAOYSA-N	309.285	0.630	0	40	DCAB	
COCC1(C(=O)N2CCC[C@H](Cn3cncn3)C2)CCOCC1	557538968	ZDCZKMCXRDHAKB-AWEZNQCLSA-N	322.409	0.960	0	40	DCAB	
COC(=O)C(=O)c1c[nH]c2c(-n3cnc(C)n3)ncc(OC)c12	34853388	TYXANDXLKOYDQV-UHFFFAOYSA-N	315.289	0.816	0	40	DCAB	
CN(C)C[C@@H]1CO[C@]2(COCCN(S(=O)(=O)C3CC3)C2)C1	96051966	WNJRAANABOXWLF-TZMCWYRMSA-N	318.439	0.148	0	40	DCAB	
Cc1nccc([C@H]2CCCN(C(=O)CN3CCOCC3)C2)n1	257330309	XNVAOVFOCNLDML-AWEZNQCLSA-N	304.394	0.823	0	40	DCAB	
NC(=O)[C@H]1CCN(C(=O)/C=C/c2ccc3c(c2)OCCO3)C1	41126619	SZJBUQINAAQNGL-KMOQFTEPSA-N	302.330	0.805	0	40	DCAB	
CNC(=O)[C@@]1(C)CN(C(=O)c2cn3cc(C)ccc3n2)CCO1	257278338	OBVYPHDDVPKBSW-MRXNPFEDSA-N	316.361	0.620	0	40	DCAB	
Cc1nonc1CC(=O)N1CCC[C@H](c2ccnc(O)n2)C1	257202072	AKIGTMSPKNUOPG-JTQLQIEISA-N	303.322	0.822	0	40	DCAB	
CNC(=O)[C@H]1CN(C(=O)c2ccc(C)nc2)CCN1C(C)C	257292269	QKSQJNSLBQBGIT-CQSZACIVSA-N	304.394	0.671	0	40	DCAB	
O=S1(=O)CCN(c2cncc(C[C@H]3CCCNCC3)n2)CC1	257210074	BTAQKFASGOPQPR-ZDUSSCGKSA-N	324.450	0.644	0	40	DCAB	
O=C(c1cnccn1)N1C[C@@H](O)[C@H](Oc2cccc(F)c2)C1	257231396	GGNITOCJUXXKPB-ZIAGYGMSSA-N	303.293	0.880	0	40	DCAB	
CNC(=O)C[C@@]1(COC)CCCN1C(=O)Cc1c(C)n[nH]c1C	585278943	WYAIIMKNAISRPU-MRXNPFEDSA-N	322.409	0.713	0	40	DCAB	
O=C1CCCN1CC(=O)N1CC[C@](O)(COc2ccccc2)C1	585278453	SORGTINGGYTMEE-QGZVFWFLSA-N	318.373	0.651	0	40	DCAB	
COc1ccccc1/C(C)=C/C(=O)N1CCO[C@@H](C(N)=O)C1	66643797	SNWBVBZLTAVLEU-CFRMROPGSA-N	304.346	0.811	0	40	DCAB	
Cc1cn([C@@H]2C[C@@H]3O[P@](C)(=O)OC[C@@H]3O2)c(=O)[nH]c1=O	5706577	NISQYKIKESMUCC-BPECJWCXSA-N	302.223	0.371	0	40	DCAB	
Nc1cc(-c2ccco2)nn(CC(=O)NC[C@@H]2CCCO2)c1=O	12146641	FMTGXAMFXJAKHJ-JTQLQIEISA-N	318.333	0.381	0	40	DCAB	
CCCn1cnc2c1CN(S(C)(=O)=O)[C@H](C(=O)OC)C2	12530320	LLGFOFCWONLXGV-JTQLQIEISA-N	301.368	0.152	0	40	DCAB	biogenic,in-vitro
C[C@@H]1CN(C(=O)CSc2ncnc3c2nnn3C)C[C@@H](C)O1	13531917	KPKGHURUTGOBRX-RKDXNWHRSA-N	322.394	0.486	0	40	DCAB	
Cc1cc(C)nc(N2CCN(CC(=O)N3CCOCC3)CC2)n1	24054432	KDJVZGCVRWNSEY-UHFFFAOYSA-N	319.409	0.074	0	40	DCAB	
CO[C@H]1CCN(C(=O)c2ncn(C)n2)[C@H]1Cc1cnn(C)c1	1565551546	SGIOKPKYASDTLG-RYUDHWBXSA-N	304.354	0.021	0	40	DCAB	
CC(C)NC(=O)CN1CCC(NS(=O)(=O)C2CC2)CC1	1850564057	VLIBCUBJBYUAIV-UHFFFAOYSA-N	303.428	0.057	0	40	DCAB	
CN(CC(=O)N1CCCC1)C(=O)c1n[nH]c(=O)c2ccccc12	40485281	WEDPUGFOWMSQIY-UHFFFAOYSA-N	314.345	0.618	0	40	DCAB	
CC(=O)N1CCN(C(=O)c2cnn3c(C)cc(C)nc23)CC1	40498121	SLLHMHBMVIPPLJ-UHFFFAOYSA-N	301.350	0.650	0	40	DCAB	
COc1ccc(CC(=O)NCCN2CCOCC2)c(OC)c1	40461186	UYYBRLXWFMFIQW-UHFFFAOYSA-N	308.378	0.695	0	40	DCAB	
CCOc1ccccc1NCC(=O)N[C@H]1CCS(=O)(=O)C1	40461252	ZAIKTPUTIWGUSP-NSHDSACASA-N	312.391	0.801	0	40	DCAB	
O=C(NCCc1n[nH]c(=O)[nH]1)c1nc(C2CC2)n2ccccc12	91066244	QVQNLJDOLNJNBY-UHFFFAOYSA-N	312.333	0.596	0	40	DCAB	
NC(=O)c1cccc(C(=O)N[C@H](O)C(=O)c2ccc(F)cc2)n1	338808	ZTRSDKMPHRISBC-OAHLLOKOSA-N	317.276	0.251	0	40	DCAB	
O=C(O)C[C@H](NC(=O)CN1CSCC1=O)c1ccccc1	36969579	HEBHCYFLYBDODR-NSHDSACASA-N	308.359	0.852	0	40	DCAB	
O=C(c1cccc(N2C(=O)COCC2=O)c1)N1CCOCC1	59474462	MCQOHNYZECBLDQ-UHFFFAOYSA-N	304.302	0.049	0	40	DCAB	
CC(C)[C@H](NS(=O)(=O)c1ccc2nc(O)oc2c1)C(=O)O	41125007	FLCXKYKAKDZINF-JTQLQIEISA-N	314.319	0.921	0	40	DCAB	
COCCNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(Cl)cc1	8223266	HMZWFXWOGSRCQH-SECBINFHSA-N	320.798	0.769	0	40	DCAB	
CC(C)COC(=O)[C@@H](NS(=O)(=O)c1cccs1)[C@@H](C)O	71921343	DGYOYLIWRAASPZ-KOLCDFICSA-N	321.420	0.975	0	40	DCAB	
Cc1ccccc1CN1CCCN(C(=O)Cn2cnnn2)CC1	41899457	JYMYBBUGBZJJAL-UHFFFAOYSA-N	314.393	0.716	0	40	DCAB	
CC[C@H]1CN(CC(=O)NCC(F)(F)F)CCN1C[C@H](C)O	106868203	UYPNRTYUCDYNGY-QWRGUYRKSA-N	311.348	0.442	0	40	DCAB	
CC(C)CCNC(=O)Cn1c(=O)n(C)c(=O)c2ccccc21	57525522	ZFOQRBHXDWISQC-UHFFFAOYSA-N	303.362	0.863	0	40	DCAB	
CC(C)N(CCCNC(=O)N1CCO[C@H](C)C1)S(C)(=O)=O	44971450	QCBQKZNAVUNDCN-GFCCVEGCSA-N	321.443	0.477	0	40	DCAB	
CN(C)[C@H](CNC(=O)N[C@H]1CCCCNC1=O)c1ccco1	44966376	RFNZTACVRQWSSX-NWDGAFQWSA-N	308.382	0.850	0	40	DCAB	
Nc1cc(=O)[nH]c(SCC(=O)Nc2ccc(C(=O)O)cc2)n1	10491830	JSTPMWILRCNWCU-UHFFFAOYSA-N	320.330	0.781	0	40	DCAB	
CC(C)N(C)S(=O)(=O)N1CSC[C@@H]1C(=O)N(C)C1CC1	70013402	BVNOSRFZLXBYQI-LLVKDONJSA-N	321.468	0.567	0	40	DCAB	
CC[C@H](O)CN1CCN(C(=O)c2cccnc2N(C)C)CC1	70004055	FDBLIPRSUBNPAI-ZDUSSCGKSA-N	306.410	0.676	0	40	DCAB	
NS(=O)(=O)NC[C@H]1CCCN(CCc2cccs2)C1	69660895	CLWJFHPNAHLBDQ-LLVKDONJSA-N	303.453	0.796	0	40	DCAB	
COc1ccc(OC[C@H](O)CN[C@H]2CCc3ncnn3C2)cc1	69741020	KNHYNKPXDLPYTA-QWHCGFSZSA-N	318.377	0.631	0	40	DCAB	
O=C(NC1CC1)c1cccc(NC(=O)[C@H]2CCS(=O)(=O)C2)c1	9533344	HIDGFHJHYDXZRS-NSHDSACASA-N	322.386	0.952	0	40	DCAB	
COCCN(CCC(=O)OC)C(=O)COc1cc(C)on1	72282015	PVRLAWQJSWBELS-UHFFFAOYSA-N	300.311	0.400	0	40	DCAB	
CN(C)S(=O)(=O)CC(=O)N[C@H]1C[C@@H]1c1cccc(F)c1	97107264	PEGCCPMKIGEPGM-NEPJUHHUSA-N	300.355	0.689	0	40	DCAB	
Cc1cn2c(n1)CC[C@@H](NC(=O)c1cnc3ccccn3c1=O)C2	97198544	PYBRQROJWKHZCX-GFCCVEGCSA-N	323.356	0.944	0	40	DCAB	
CCOC(=O)[C@@H]1CSCCN1CC(=O)NC(=O)NC(C)C	95948771	ASGRJTGNHYBSJV-JTQLQIEISA-N	317.411	0.201	0	40	DCAB	
CN1CC[C@H](CN(C)S(=O)(=O)c2cccc3nonc23)C1	89374953	OLDDEZQYSDZBNN-JTQLQIEISA-N	310.379	0.795	0	40	DCAB	
COc1cc(OC)cc(C(=O)NCCN2CCN(C)CC2)c1	22933323	FJGQXXUHISJFTR-UHFFFAOYSA-N	307.394	0.681	0	40	DCAB	
CC(C)N1[C@@H]2CN(C)C[C@@H]2N(C)c2ncccc2S1(=O)=O	306129338	IAXPHILLESAWGJ-NWDGAFQWSA-N	310.423	0.613	0	40	DCAB	
O=S1(=O)CCN(c2cnc(C[C@H]3CCCNC3)cn2)CC1	72365507	PAFRPIVUDKBGGA-GFCCVEGCSA-N	310.423	0.254	0	40	DCAB	
O=C(C1=CCCC1)N1C[C@@H]2COC[C@]2(CN2CCOCC2)C1	96110958	XPFYWZNOERSNNP-WBVHZDCISA-N	306.406	0.904	0	40	DCAB	
CS(=O)(=O)NCc1cn2c(n1)CN(Cc1ccncc1)CC2	96197404	WVGIILUAIPPHBF-UHFFFAOYSA-N	321.406	0.343	0	40	DCAB	
O=C(c1ncccn1)N1C[C@@H]2COC[C@]2(COCC2CC2)C1	96218221	XLGNGBIOBUCEMU-CZUORRHYSA-N	303.362	0.992	0	40	DCAB	
COCCN1C(=O)CC[C@@]12CCCN(S(C)(=O)=O)CC2	96217794	RVKGVEXJGVUCBU-CYBMUJFWSA-N	304.412	0.440	0	40	DCAB	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1cccc2c(=O)[nH][nH]c(=O)c12	247795635	CGWOFLNMBFNSFA-LDDIKCJXSA-N	323.308	0.528	0	40	DCAB	
NCCC(=O)NC[C@]1(O)CCN(c2ccnc3cccnc23)C1	257200928	AFJHZJPCGSGFQX-MRXNPFEDSA-N	315.377	0.036	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1(CO)C(=O)O	252515804	NTHUQFATVDELME-WZRBSPASSA-N	302.323	0.790	0	40	DCAB	
CN(C)C[C@]1(O)CCN(C(=O)c2ccc3c(c2)OCCO3)C1	257321112	WADDMIHMQJJYTG-MRXNPFEDSA-N	306.362	0.596	0	40	DCAB	
CC(=O)N1[C@H]2CCN(C(=O)c3cccnn3)C[C@@H]2C[C@]1(C)CO	257262131	LKEYLDFIJHREAQ-DUVNUKRYSA-N	318.377	0.311	0	40	DCAB	
Cc1c(CCC(=O)N2CC[C@H](O)[C@@H](N(C)C)CC2)cnn1C	257283265	OXNQYEWGWOBPQK-GJZGRUSLSA-N	308.426	0.575	0	40	DCAB	
CN1CCC[C@](C)(C(=O)N2CC[C@@](O)(CN3CCCC3)C2)C1	257243509	IHILWRBKLDRXBH-DLBZAZTESA-N	309.454	0.778	0	40	DCAB	
CCOC(=O)[C@@H]1C[C@H](C)[C@](C(=O)OCC)(S(C)(=O)=O)C1	252515665	MLIARCXZWDZMAL-OPQQBVKSSA-N	306.380	0.942	0	40	DCAB	
O=C([C@@H]1C[C@H]2CC[C@H]1NC2)N1CC2(CCNCC2)[C@@H]2COC[C@@H]21	568999370	CXSHJKKEOXFSLP-QCODTGAPSA-N	319.449	0.602	0	40	DCAB	
Cn1ccc(CC(=O)N2CC[C@@H]3[C@H]2CC(=O)N3CC2CC2)n1	585107635	BTCOUSVTFJBZHG-ZIAGYGMSSA-N	302.378	0.574	0	40	DCAB	
CC(C)CNC[C@@]1(O)CN(C(=O)c2ccccc2)CC[C@@H]1O	585283842	IBNCKUVRBUDHBL-DOTOQJQBSA-N	306.406	0.870	0	40	DCAB	
Cc1nc(CN2C(=O)C(=O)N(CCc3cccs3)C2=O)no1	69561949	BTCMKIYPGLEQCE-UHFFFAOYSA-N	320.330	0.973	0	40	DCAB	
CCOC(=O)COC(=O)Cn1cc(Br)ccc1=O	73804302	IMMMTJYFFOMWNX-UHFFFAOYSA-N	318.123	0.717	0	40	DCAB	
CN(C)C(=O)CCCS(=O)(=O)CC(=O)N1CCCCC1	97325384	WSTPEDYKJDVYAL-UHFFFAOYSA-N	304.412	0.282	0	40	DCAB	
CO[C@@H]1CCN(C(=O)c2csnn2)[C@H]1Cc1cnn(C)c1	1614936243	ZNIPHZLWCNKXSF-NWDGAFQWSA-N	307.379	0.744	0	40	DCAB	
CN1CCC[C@@]2(C1)CN(C(=O)CCc1cncnc1)CCO2	1614938415	ZLRMEOLNOSWULG-MRXNPFEDSA-N	304.394	0.732	0	40	DCAB	
COC(=O)CNC(=O)Cn1cnc2c(oc3ccccc32)c1=O	15829540	SIMQSAMIGBQJCR-UHFFFAOYSA-N	315.285	0.432	0	40	DCAB	
COC(=O)c1ccc(CNC(=O)[C@@H](C)N2CCOCC2)cc1	29122913	VHZJLARTPUHLTL-GFCCVEGCSA-N	306.362	0.810	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)CCNC(=O)c2ccco2)C[C@H](C)O1	29188896	AJYLMTQRJPDGDM-QWRGUYRKSA-N	316.379	0.448	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=O)Cn2ccc3ccccc32)CC1	32092406	ZUIBWBLJFCALJR-UHFFFAOYSA-N	321.402	0.745	0	40	DCAB	
Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)CC(=O)O)c(C)c1	3061461	LTGITWWAMKOXLG-UHFFFAOYSA-N	315.347	0.772	0	40	DCAB	
CNC(=O)NC(=O)CN1C(=O)[C@@H](C)N(c2ccc(F)cc2)C1=O	21267960	HSQHPZXCVNVKCD-MRVPVSSYSA-N	322.296	0.438	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)CCNc2ncccn2)C[C@@H](C)O1	32923650	KOGWHWGMELUPBH-PHIMTYICSA-N	300.384	0.328	0	40	DCAB	
O=c1n(-c2ccccc2)c(=O)n2n1[C@@H]1[C@@H]3C4C5[C@@]16COC[C@]56[C@H]2[C@@H]43	104287429	PGQKHTSIWXLVNJ-RKFSJWKJSA-N	321.336	0.419	0	40	DCAB	
CN(CC(N)=O)C(=O)COc1ccc(Br)cc1	46979674	PFWRREQSWVRBCD-UHFFFAOYSA-N	301.140	0.772	0	40	DCAB	
CC(=O)N1CCCN(C(=O)c2ccccc2S(C)(=O)=O)CC1	55199556	GRQTZTHKBKJYQL-UHFFFAOYSA-N	324.402	0.785	0	40	DCAB	
CN1CCN(C[C@@H](CC(=O)Nc2ccccc2)C(=O)O)CC1	61721213	FYYUIYRCDCNQAA-CYBMUJFWSA-N	305.378	0.963	0	40	DCAB	
O=S(=O)(N[C@H]1CN(Cc2ccccc2)CC[C@H]1CO)C1CC1	108053996	UJKBANJHWMJPCG-HOCLYGCPSA-N	324.446	0.951	0	40	DCAB	
COc1ccc(C(=O)NC[C@H]2CCS(=O)(=O)C2)c(OC)c1	44456473	HNNDOSYIRPQCOB-SNVBAGLBSA-N	313.375	0.868	0	40	DCAB	
CCN1C(=O)[C@@H]2[C@@H](c3cccs3)N[C@@](C)(C(=O)OC)[C@@H]2C1=O	20150492	GPYYKUOOEVFJHF-KIGUWFBYSA-N	322.386	0.945	0	40	DCAB	
O=C1C[C@H](C(=O)N[C@H]2CCS(=O)(=O)C2)c2ccccc2N1	44894784	KGIKJVUPDROMIJ-ONGXEEELSA-N	308.359	0.416	0	40	DCAB	
CNC(=O)NC(=O)CCSc1nncn1Cc1ccco1	48325099	UAPLAOODEIWVJY-UHFFFAOYSA-N	309.351	0.857	0	40	DCAB	
CNC(=O)NC(=O)[C@H](C)Sc1nc2nc(C)cc(C)n2n1	3430958	PFOFLMBKDYCUDV-QMMMGPOBSA-N	308.367	0.677	0	40	DCAB	
COC(=O)[C@H](C)NC(=O)[C@H]1CSCN1C(=O)C(C)(C)C	69484459	WDUSCKZFBIHUQB-DTWKUNHWSA-N	302.396	0.612	0	40	DCAB	
COc1ccc(NC(=O)C(=O)NC[C@@H]2CCCO2)c(OC)c1	4122302	VEDYNITXEQCWIV-NSHDSACASA-N	308.334	0.938	0	40	DCAB	
Cn1ncc(-n2c(=S)[nH]c3ccccc3c2=O)c1C(N)=O	8416880	FQAMKUFJUDKQNW-UHFFFAOYSA-N	301.331	0.881	0	40	DCAB	
CCN(CC)C(=O)CCNC1=NS(=O)(=O)c2ccccc21	14013990	XQQGTLABALZREC-UHFFFAOYSA-N	309.391	0.984	0	40	DCAB	
COC(=O)CNC(=O)c1ccc2c(c1)NC(=O)[C@@H]1CCCN21	9364117	AWNBBJRLBRCIOR-LBPRGKRZSA-N	303.318	0.510	0	40	DCAB	
CN(C)C[C@@H]1CN(CC(=O)NCCc2ccc(F)cc2)CCO1	71878879	RUQWQWOOHNDVDD-MRXNPFEDSA-N	323.412	0.747	0	40	DCAB	
COc1ncccc1C(=O)N1CCC[C@H](N2CCNC2=O)C1	71841710	IVPMZNQASNHYOJ-NSHDSACASA-N	304.350	0.720	0	40	DCAB	
CN1CCN(C[C@@H](O)CN(C)C(=O)C2C(C)(C)C2(C)C)CC1	89917380	RQYZMWXODWSJRL-ZDUSSCGKSA-N	311.470	0.735	0	40	DCAB	
Cc1nc(C)n([C@H]2CCCN(C(=O)CCn3cncn3)C2)n1	72235359	QTOTURSJWFVQSE-ZDUSSCGKSA-N	303.370	0.740	0	40	DCAB	
CC(C)C[C@H](CNC(=O)[C@H]1CCCN1S(C)(=O)=O)C(=O)O	94702595	GNRGRXQQNXJENC-GHMZBOCLSA-N	320.411	0.274	0	40	DCAB	
COC(=O)[C@@H]1C[C@H](O)CN1Cc1ccc(-n2ccnc2)cc1	89401239	QIQPROPJNOBCJG-GJZGRUSLSA-N	301.346	0.981	0	40	DCAB	
CS(=O)(=O)N(CCn1ncsc1=O)Cc1ccccc1	188191415	HLCGLFCYEGZIRG-UHFFFAOYSA-N	313.404	0.767	0	40	DCAB	
NC(=O)c1cnc(C[C@@H]2COCCN(c3ncccn3)C2)cn1	72381106	QYMDDHDFBRCGAB-NSHDSACASA-N	314.349	0.061	0	40	DCAB	
Cc1nc([C@H]2CN(C)CCO2)cc(N2CCC(CO)CC2)n1	72387902	MGMNVUAEKLPQNJ-OAHLLOKOSA-N	306.410	0.997	0	40	DCAB	
CCN1C(=O)[C@@H]2[C@H](c3cccs3)N[C@](C)(C(=O)OC)[C@@H]2C1=O	229994389	GPYYKUOOEVFJHF-VEABSNGSSA-N	322.386	0.945	0	40	DCAB	
O=C(c1ccno1)N1CCN2C(=O)N(C3CCOCC3)C[C@H]2C1	85436100	CVDBUAYTNGOSHF-GFCCVEGCSA-N	320.349	0.416	0	40	DCAB	biogenic,in-vitro
COCCO[C@@H]1C[C@H]2CN(C(=O)c3cccnc3)CCN2C1	96183194	KKVYILNMQBWGHQ-LSDHHAIUSA-N	305.378	0.643	0	40	DCAB	
COC[C@@H]1CN(C(=O)[C@H]2CCCO2)Cc2nnn(CC3CC3)c21	96045606	CQGVPYNYTCSEIO-GXTWGEPZSA-N	320.393	0.939	0	40	DCAB	
CN(C)C[C@@H]1CC[C@]2(COCCN(C(=O)c3cccn3C)C2)O1	248129765	PXYUDLQUTHLORH-YOEHRIQHSA-N	321.421	0.977	0	40	DCAB	
CN1N=C(C(=O)N[C@]2(CO)COc3ccccc3C2)CCC1=O	529821644	VMIFZROOQNYOHM-MRXNPFEDSA-N	317.345	0.077	0	40	DCAB	
CCOc1ncccc1C(=O)N[C@@H]1CCc2n[nH]c(=O)cc2C1	244933168	CETONWTTXYWUHW-LLVKDONJSA-N	314.345	0.851	0	40	DCAB	
CCn1cc(CN(C)C(=O)[C@@]2(C)CN(C(C)=O)CCO2)c(C)n1	257306996	SWUZUPSVWHDDRR-MRXNPFEDSA-N	322.409	0.807	0	40	DCAB	
Cc1cn(C)c([C@H]2CN(C(=O)c3cn(C)nc3C)CCO2)n1	257276112	NSKIRSPJNKTJSW-CYBMUJFWSA-N	303.366	0.984	0	40	DCAB	
CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)[C@]1(N)CN	252516675	VXDGQQJHJDKERH-GMTAPVOTSA-N	319.224	0.616	0	40	DCAB	
COCC(=O)N1C[C@@H](O)[C@H](N(C)Cc2ccc(OC)cc2)C1	257319246	VRMLWVKCIAIXBW-HUUCEWRRSA-N	308.378	0.345	0	40	DCAB	
CCN1CCN(C(=O)[C@@H](C)N(C)CCc2cnccn2)CC1	271376497	SCUSFOOMULBDSM-CQSZACIVSA-N	305.426	0.504	0	40	DCAB	
CC(C)CN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)/C=C/c1cnc[nH]1	585287899	GWBQYKVBBLWFBO-GNWIYXJHSA-N	323.393	0.276	0	40	DCAB	
O=C(NC1CC1)[C@@H]1CN(C(=O)Cc2ccccn2)[C@@H]2CCO[C@@H]12	585109471	RWCRLEASYJIACZ-FMKPAKJESA-N	315.373	0.519	0	40	DCAB	
C[C@@H](c1nc(C2CC2)no1)N1CCN([C@H]2CCOC2=O)CC1	69418625	BTCGNRKSRLVKIS-JQWIXIFHSA-N	306.366	0.941	0	40	DCAB	
CC(C)(O)CN1CCN(C(=O)Cc2cn3ccsc3n2)CC1	69777812	IBUXTQDMPGEZAX-UHFFFAOYSA-N	322.434	0.853	0	40	DCAB	
Cc1nccn1[C@H]1CCCN(C(=O)CCNS(C)(=O)=O)C1	69776429	QUNRPFRVVWYACL-LBPRGKRZSA-N	314.411	0.294	0	40	DCAB	
O=C(c1cc([C@H]2CCCCN2CCO)n[nH]1)N1CCOCC1	72380451	FAVYQNAKXJCMNY-CQSZACIVSA-N	308.382	0.401	0	40	DCAB	
CCOc1ccccc1C(=O)N1CC[C@@H](N2C(=O)CNC2=O)C1	585331591	PTGBISOMLGABDZ-LLVKDONJSA-N	317.345	0.852	0	40	DCAB	
COCCNC(=O)CN1CCC([C@H]2CC=CCN(C)C2=O)CC1	19698380	FIOOUYMGINDUKE-OAHLLOKOSA-N	323.437	0.496	0	40	DCAB	
O=C(c1cnn2c1OCCC2)N1CC[C@H](Oc2cnccn2)C1	225795940	XVQUKAVZRGLRDO-NSHDSACASA-N	315.333	0.749	0	40	DCAB	
Cn1cc(C[C@H](CO)CNC(=O)c2cc(Cl)cn2C)cn1	521394125	AGJJCLACTCVLRU-NSHDSACASA-N	310.785	0.993	0	40	DCAB	
Cc1ccc(C(=O)NCC(=O)OCC(=O)N2CCCC2=O)cc1	11511820	XKOJSNRLLMLPHC-UHFFFAOYSA-N	318.329	0.417	0	40	DCAB	
Cc1nn(C)c(C)c1C(=O)NCCn1nc(C2CC2)ccc1=O	575607853	KNZCJQXOCPMJHW-UHFFFAOYSA-N	315.377	0.901	0	40	DCAB	
CN(c1ccncn1)C1CCN(CC(=O)N2CCOCC2)CC1	1849711270	XWAGGPKPHWFPMM-UHFFFAOYSA-N	319.409	0.236	0	40	DCAB	
Cc1cncc(C(=O)N2CC[C@@]3(COCC(=O)N(C)C3)C2)c1	2037985141	YRITXSSWRWSKCJ-INIZCTEOSA-N	303.362	0.711	0	40	DCAB	
CN(C)CCN1CCO[C@H]2CCN(C(=O)N3CCCC3)CC[C@@H]21	2055746071	HIFUYBCVQKTLBX-HOTGVXAUSA-N	324.469	0.929	0	40	DCAB	
CCOC(=O)CC(=O)Nc1cc(C)ccc1S(N)(=O)=O	575615830	JXUPOAIUNXNVCU-UHFFFAOYSA-N	300.336	0.534	0	40	DCAB	
O=C1NCCN(C(=O)CN2CCOC2=O)[C@@H]1c1cccc(F)c1	20271805	PLRNJHDNXKFSEE-CYBMUJFWSA-N	321.308	0.277	0	40	DCAB	
C[C@H]1CN(C(C)(C)CNC(=O)c2ccc(=O)[nH]c2)C[C@@H](C)O1	40489225	BGLPOGLYAJILTC-TXEJJXNPSA-N	307.394	0.993	0	40	DCAB	
CNS(=O)(=O)c1ccc(CNC(=O)c2ccncc2)cc1	40498973	QDCMPPLZNCYCEA-UHFFFAOYSA-N	305.359	0.920	0	40	DCAB	
CCc1noc([C@H](C)N2CCN(CCS(C)(=O)=O)CC2)n1	69432081	SAKHTUHMKOIHIZ-NSHDSACASA-N	316.427	0.355	0	40	DCAB	
CC1(C)C[C@@H](C(=O)NCCCN2C(=O)C=CC2=O)C(C)(C)N1O	4787788	RUANAUVXLATXEY-NSHDSACASA-N	323.393	0.686	0	40	DCAB	
COCCNC(=O)CNC(=O)c1sc(-n2cccc2)nc1C	11865877	KRHUUSDPNDUWHU-UHFFFAOYSA-N	322.390	0.735	0	40	DCAB	
COc1cc2c(cc1OC)C1=NNC(=O)[C@@H](CC(=O)O)N1C=N2	32824466	CTCQTWOUVPZSDE-SECBINFHSA-N	318.289	0.314	0	40	DCAB	
COc1ccccc1OCC(=O)N(C1CC1)[C@H]1CC(=O)NC1=O	69536784	RRYJUSQMFROKFH-NSHDSACASA-N	318.329	0.480	0	40	DCAB	
NC(=O)[C@H]1COCCN1C(=O)COc1ccc(F)cc1F	91785692	SOCJKNFRJQYQOU-SNVBAGLBSA-N	300.261	0.056	0	40	DCAB	
CC(C)N1C(=O)[C@@H](NC(=O)C(=O)NCCCO)c2ccccc21	101444381	ZACZATKYKJMGKT-ZDUSSCGKSA-N	319.361	0.098	0	40	DCAB	
CCn1cnnc1CNC(=O)CCNC(=O)Cc1ccccc1	47021703	YXFVBDHGZKOKRS-UHFFFAOYSA-N	315.377	0.663	0	40	DCAB	
C[C@H](C(=O)NC[C@@H]([C@H]1CCOC1)N1CCOCC1)n1cccn1	106066246	QPJAJKFOCYWIJB-ILXRZTDVSA-N	322.409	0.298	0	40	DCAB	
O=C(CN1CCN(C(=O)c2ccoc2)CC1)NCC(F)(F)F	27467931	XUSUPOIOOGCCIM-UHFFFAOYSA-N	319.283	0.716	0	40	DCAB	
C[C@@H](NC(=O)C1CCN(S(C)(=O)=O)CC1)c1cccnc1	44894773	WLRRXONHZAOEJV-LLVKDONJSA-N	311.407	0.930	0	40	DCAB	
CN(CC(=O)Nc1ccc(F)cc1)C(=O)c1nccnc1N	12727520	QUEQFILNEVNSNM-UHFFFAOYSA-N	303.297	0.909	0	40	DCAB	
NC(=O)c1ccc(CNC(=O)c2ccc(N3CCCC3)nn2)o1	81014443	IQDYZJBEJOGPGK-UHFFFAOYSA-N	315.333	0.699	0	40	DCAB	
CN(Cc1ccccc1)S(=O)(=O)[C@@H]1CCS(=O)(=O)C1	5012178	JBNWQZWBRCKWBY-GFCCVEGCSA-N	303.405	0.635	0	40	DCAB	
O=C1CCC(C(=O)OCCN2C(=O)c3ccccc3C2=O)=NN1	4364328	ZYTQGCHQQNNRRP-UHFFFAOYSA-N	315.285	0.092	0	40	DCAB	
Cc1nn(C)c(N2CCOCC2)c1CNC[C@@H]1CCCN1C	65478058	HHCNLHXPHYTEKR-AWEZNQCLSA-N	307.442	0.749	0	40	DCAB	
C[C@@H]1C(=O)N(CC(=O)N2CCNC2=O)C(=O)N1c1ccccc1	14171101	VJKORFFANAHATK-SNVBAGLBSA-N	316.317	0.396	0	40	DCAB	
COc1ccc([C@H]2NC(=S)NC(C)=C2C(N)=O)cc1OC	4574732	LEHNTSXUUSWBBV-GFCCVEGCSA-N	307.375	0.982	0	40	DCAB	
C[C@H]1CN(CC2CCN(CCS(N)(=O)=O)CC2)C[C@@H](C)O1	69951751	UDJOUDSOYQXRQO-BETUJISGSA-N	319.471	0.096	0	40	DCAB	
Cc1noc(C)c1CCC(=O)N1CCCN(CC(N)=O)CC1	71829353	ATCHJODLFSCLBH-UHFFFAOYSA-N	308.382	0.244	0	40	DCAB	
CCOC[C@@H](O)CN1CCN(C(=O)c2ccc(OC)cc2)CC1	71881888	VDWWKNJSJBKCRX-HNNXBMFYSA-N	322.405	0.850	0	40	DCAB	
CC(C)N1C[C@H](NC(=O)N[C@H](C)C(=O)NC(C)(C)C)CC1=O	72293230	LYJJMYBNRKQTCC-GHMZBOCLSA-N	312.414	0.598	0	40	DCAB	
Cc1noc([C@@H]2CCCN(C(=O)c3ccc(C(N)=O)nc3)C2)n1	95956365	IQOZUTGGRXJHIY-LLVKDONJSA-N	315.333	0.892	0	40	DCAB	
COc1cc(CC(=O)O[C@@H]2CNC(=O)C2)cc(OC)c1OC	89426535	YGGCZBLBJHYLGH-JTQLQIEISA-N	309.318	0.687	0	40	DCAB	
Cc1cc(S(=O)(=O)NC[C@@](C)(O)CN(C)C)c(F)cc1F	89570474	ZVVCKQRANAHTRO-CYBMUJFWSA-N	322.377	0.864	0	40	DCAB	
O=C(NC[C@H]1CCCO1)c1coc(NC(=O)c2cnccn2)n1	75157963	FIVIDZGCPVAJSW-SECBINFHSA-N	317.305	0.626	0	40	DCAB	
O=C1CCSC[C@H](C(=O)Nc2ccc(-n3cnnn3)cc2)N1	75171035	HEZUDXGYRFYOPJ-LLVKDONJSA-N	318.362	0.223	0	40	DCAB	
Cc1cc(S(=O)(=O)N(CCO)CCO)c(C)c(C)c1C	41096508	QRYWAYTYCWYBGR-UHFFFAOYSA-N	301.408	0.896	0	40	DCAB	
Cc1cc(C(=O)O)c(=O)n(CC(=O)NCc2ccccc2)n1	225961724	PKFKOVHEPFDHRX-UHFFFAOYSA-N	301.302	0.566	0	40	DCAB	
COCCCNC(=O)[C@H]1OCC(=O)N(C)[C@@H]1c1ccc(F)cc1	96181762	QYTDEPOKOXXABA-CABCVRRESA-N	324.352	0.877	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2CC[C@H]3C(=O)NCCO[C@H]3C2)cc1	96206805	RFYZVCQNWKFCFF-KGLIPLIRSA-N	324.402	0.521	0	40	DCAB	
C[C@@H]1CN=C(N2CCN(c3ncnc4[nH]cnc34)CC2)S1	96453748	SEYAMANOUSYKEG-SECBINFHSA-N	303.395	0.966	0	40	DCAB	
COCCN1C[C@H]2[C@@H](C1)N(C(=O)c1cnccn1)CC[C@H]2OC	96110979	ODZICCYAARHXMG-NWANDNLSSA-N	320.393	0.284	0	40	DCAB	
Cc1nn(C)c(C)c1CC(=O)N[C@@H]1CC[C@@H](n2ccnc2)[C@@H]1O	257290955	QFAOKSLMHBKSOQ-IIAWOOMASA-N	317.393	0.657	0	40	DCAB	
O=C(Cn1cccn1)N1CCOC[C@@H]1CCc1cnccn1	257241353	HXTPLYLFALTUNB-AWEZNQCLSA-N	301.350	0.533	0	40	DCAB	
COCC(=O)N1CC[C@H](Cc2cncc(-c3cn[nH]c3)n2)C1	257234146	GSJILVHCFCODTO-LLVKDONJSA-N	301.350	0.904	0	40	DCAB	
C[C@@H]1CN(C(=O)[C@@H](Cc2ccccc2)n2cnnn2)CCO1	54214894	NKYNVLSVKAIGEG-TZMCWYRMSA-N	301.350	0.704	0	40	DCAB	
CCOC(=O)CN(Cc1ccc(C)cc1)C(=O)Cn1cnnn1	65068950	MELHVENMZCNQPX-UHFFFAOYSA-N	317.349	0.573	0	40	DCAB	
Cc1ccc(-n2nnnc2N2CCC[C@H](OCCO)C2)cc1	71908977	IHPCNOLHNPVYQW-AWEZNQCLSA-N	303.366	0.948	0	40	DCAB	
CN(C)c1nccc([C@H]2CCCN2S(=O)(=O)c2cn[nH]c2)n1	72364589	QNXBECFPTSVHNA-GFCCVEGCSA-N	322.394	0.792	0	40	DCAB	
Cc1cc(O)nc(N2CCC(NC(=O)c3cn(C)nn3)CC2)n1	238879058	OUEDMZKOGLTTES-UHFFFAOYSA-N	317.353	0.018	0	40	DCAB	
O=c1n(C[C@@H]2CCCOC2)nc2c(-n3ccnc3)nccn12	1888881784	UIPTWYPKCRAADJ-NSHDSACASA-N	300.322	0.503	0	40	DCAB	
COc1ccc([C@H](CNS(C)(=O)=O)N(C)C)cc1OC	6086176	YQHNEULDFJZDAQ-NSHDSACASA-N	302.396	0.856	0	40	DCAB	
O=C(NCC(F)(F)F)[C@@H]1CCCN1Cc1nnnn1C1CC1	54991924	PRZNIGAKSVUQGE-VIFPVBQESA-N	318.303	0.651	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)N[C@@H]1CCN2CCCC[C@H]12	106094610	LIFJZSOGDWJKGI-IJLUTSLNSA-N	301.412	0.100	0	40	DCAB	
NC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)O)CC1	12504882	ZNWYUCVQMPQAPA-UHFFFAOYSA-N	312.347	0.271	0	40	DCAB	
Cc1csc(N2CCN(C[C@@H](O)Cn3cccn3)CC2)n1	44975420	FUGMZGSKNYLOJU-CYBMUJFWSA-N	307.423	0.831	0	40	DCAB	
COCCCNC(=O)CN(C)C(=O)c1cc(OC)ccc1OC	58354836	KKIPOMWGWNVQOK-UHFFFAOYSA-N	324.377	0.929	0	40	DCAB	
Cc1ccc(-n2cnnn2)cc1NC(=O)NCC(=O)N(C)C	47929917	IUGDKZLKMDPATJ-UHFFFAOYSA-N	303.326	0.180	0	40	DCAB	
C[C@H](NC(=O)COc1ccccc1)C(=O)N1CCC(=O)CC1	3454779	GEWDMKUPYPMXDD-LBPRGKRZSA-N	304.346	0.762	0	40	DCAB	
NC(=O)c1ccc(CN(CC(=O)N2CCNC2=O)C2CC2)cc1	12977034	NMQMMQYSCGKBDC-UHFFFAOYSA-N	316.361	0.302	0	40	DCAB	
CC(=O)N[C@@H]1CCCN(S(=O)(=O)c2c(C)noc2C)C1	48671758	NNOGAFXZOZJXNM-LLVKDONJSA-N	301.368	0.581	0	40	DCAB	
C[C@H]1CC[C@H](C(N)=O)CN1CC(=O)NC(=O)Nc1ccccc1	69870587	LVUPGCRSRHRDQM-RYUDHWBXSA-N	318.377	0.921	0	40	DCAB	
Cn1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)n1	39996409	JLLWCWMLBUDBEJ-UHFFFAOYSA-N	320.374	0.995	0	40	DCAB	
CCOC[C@@H](O)CN1CCN(C(=O)c2cccc(OC)c2)CC1	69948655	BBOSOTUVQJSKAV-HNNXBMFYSA-N	322.405	0.850	0	40	DCAB	
CCNC(=O)NC(=O)CSc1nnnn1-c1ccccc1C	5352828	FAUVSBUAULITGX-UHFFFAOYSA-N	320.378	0.909	0	40	DCAB	
CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1	8774677	QPMHVORAEDGKBT-UHFFFAOYSA-N	320.436	0.967	0	40	DCAB	
Cn1c(SCc2nc(N)nc(N)n2)nnc1-c1ccco1	7179823	WJEOTTZQGQCQGX-UHFFFAOYSA-N	304.339	0.717	0	40	DCAB	
NC(=O)NCCCC(=O)OCC(=O)c1ccc2c(c1)OCCO2	7813978	QQLADBPAPLJOJH-UHFFFAOYSA-N	322.317	0.632	0	40	DCAB	
CN(C)S(=O)(=O)N1CC(n2cc(-c3ccccc3)nn2)C1	96000466	MDJJHVDCSJQFLX-UHFFFAOYSA-N	307.379	0.608	0	40	DCAB	
CCOC(=O)[C@@H]1CCc2sc3ncn(CC(N)=O)c(=O)c3c21	19797239	YYTYQKMYOUEXFH-SSDOTTSWSA-N	321.358	0.536	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)N(C)C1(C(N)=O)CCCC1	95976324	OZQQUGQQWQEJBV-UHFFFAOYSA-N	301.368	0.710	0	40	DCAB	
Cc1cc2c(cnc3nc(C(F)(F)F)nn32)c(=O)n1N(C)C	38784016	NLDMKRJDLRDLLA-UHFFFAOYSA-N	312.255	0.964	0	40	DCAB	
O=C(c1cccc([C@H]2CCCN(CCO)C2)n1)N1CCOCC1	72358299	SAWMPGKHGSWIRI-AWEZNQCLSA-N	319.405	0.726	0	40	DCAB	
CN1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	33821664	DCRBRVDUGWUHLR-PFHKOEEOSA-N	311.341	0.543	0	40	DCAB	
O=C(COc1ncccn1)NCc1ccnc(N2CCCC2)n1	224199747	ZZTGUTHCERSMLR-UHFFFAOYSA-N	314.349	0.562	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(=O)C[C@@H](C)n2nc(C)cc2C)CCO1	330799464	HBBGGGXANNNRMK-OLZOCXBDSA-N	308.382	0.424	0	40	DCAB	
CO[C@@H]1CCN(S(C)(=O)=O)[C@@H]2CN(Cc3ccco3)C[C@@H]21	96108612	HEVKOFJXXBUZRA-BFHYXJOUSA-N	314.407	0.760	0	40	DCAB	
Cn1nccc1-c1cc(C[C@H]2CCN(S(C)(=O)=O)C2)ncn1	257241568	HYOSYWUMHUODTK-LLVKDONJSA-N	321.406	0.701	0	40	DCAB	
COc1ccc(OC)c(CCC(=O)N2CC[C@H](C(N)=O)C2)c1	41130239	UYTXEXJHMQLWTJ-LBPRGKRZSA-N	306.362	0.970	0	40	DCAB	
CNC(=O)c1cccc([C@H]2CNCCN2Cc2nccn2C)c1	257294632	QUZRKVJHEKZXTQ-OAHLLOKOSA-N	313.405	0.926	0	40	DCAB	
CN(C)N(Cc1cccc(F)c1)[C@@H]1CS(=O)(=O)C[C@H]1O	575420126	GDKJKJBYKPGWPA-CHWSQXEVSA-N	302.371	0.262	0	40	DCAB	
O=C(Cc1ccccn1)N1CC(F)(F)C[C@@]2(CCNC2=O)C1	585093119	CWFZXGUAPKHFLY-AWEZNQCLSA-N	309.316	0.998	0	40	DCAB	
CN(C)c1ccc(C(=O)N2CC[C@H](N3C(=O)CNC3=O)C2)cc1	585331725	SUMGWMIBGKMJSI-ZDUSSCGKSA-N	316.361	0.519	0	40	DCAB	
COc1cccc(N2C(=O)C[C@@H](SC[C@@H](N)C(=O)O)C2=O)c1	16899775	MTPOCQLTBXLKLD-GHMZBOCLSA-N	324.358	0.472	0	40	DCAB	
CCCCc1nc2n(n1)[C@H](C(=O)NC[C@H]1CCCO1)CC(=O)N2	17055759	ZYSPAUXSOXRKHG-MNOVXSKESA-N	321.381	0.799	0	40	DCAB	
O=C1CCCc2c1cnc1c2c(=O)[nH]c(=O)n1C[C@H]1CCCO1	19818742	UCYCIVOZCAUUIW-SECBINFHSA-N	315.329	0.783	0	40	DCAB	
CCn1c(=O)oc2cc(S(=O)(=O)NCCCOC)ccc21	19936721	NNOIORGYQQQRNC-UHFFFAOYSA-N	314.363	0.929	0	40	DCAB	
O[C@@H]1[C@H](Nc2ccc(Br)cc2)OC[C@@H](O)[C@H]1O	4126447	XNRPWNFGHKJOMI-CHWFTXMASA-N	304.140	0.300	0	40	DCAB	
CNC(=O)[C@H]1C[C@@H]2CCN(C(=O)c3ccc(C)nc3)C[C@@H]2O1	2055719509	ZCEXNLGNMQXJLI-YUTCNCBUSA-N	303.362	0.756	0	40	DCAB	
COc1ccc([C@@H](O)CNC(=O)N2CCNC2=O)cc1OC	211088128	VCYCIXRTBPLTHB-JTQLQIEISA-N	309.322	0.472	0	40	DCAB	
O=C(Cn1ncccc1=O)NCc1nccnc1-c1ccoc1	575619191	AQUPZKKALIHRHB-UHFFFAOYSA-N	311.301	0.610	0	40	DCAB	
O=C(COc1ccc(F)cc1)N1CC(N2C(=O)[C@@H]3C[C@H]3C2=O)C1	585386529	CYEDZOFYWWFLBQ-CHWSQXEVSA-N	318.304	0.420	0	40	DCAB	
C[C@@H](CNC(=O)Cn1c(=O)n(C)c2ccccc21)N1CCCC1	40522586	AEQVIEOVNPHYSK-ZDUSSCGKSA-N	316.405	0.941	0	40	DCAB	
COCC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3C2)CC1	40542324	IMSLPCFCLJWINA-CQSZACIVSA-N	318.373	0.555	0	40	DCAB	
Cc1cccc2c(=O)n(CCCC(=O)NS(C)(=O)=O)cnc12	40543904	CXAATWMQBWEJLE-UHFFFAOYSA-N	323.374	0.561	0	40	DCAB	
C[C@H](C(=O)N(C)C[C@@H]1COc2ccccc2O1)S(C)(=O)=O	45881497	MISSMZQQHRHMMJ-GHMZBOCLSA-N	313.375	0.718	0	40	DCAB	
NC(=O)C(C(N)=O)[C@@H]1OC(=O)C(Cl)=C1Nc1ccccc1	101850907	OPOGJEKWZGGBBX-JTQLQIEISA-N	309.709	0.061	0	40	DCAB	
COC(=O)C1=NN[C@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12	100872147	NCSPAOJVBXCTFA-QWHCGFSZSA-N	323.308	0.830	0	40	DCAB	
Cc1nc(CN2CCN(C(=O)CCn3cncn3)CC2)cs1	42360413	QMXUBDHJBLOKPJ-UHFFFAOYSA-N	320.422	0.778	0	40	DCAB	
CC(C)(CNC(=O)CNC(=O)c1ccccc1)N1CCOCC1	23424606	FWTHYMQCDIOJHR-UHFFFAOYSA-N	319.405	0.643	0	40	DCAB	
COC(=O)c1ccoc1Cn1nnn(-c2ccccc2)c1=O	23487557	XGMBLYSSSPKLSZ-UHFFFAOYSA-N	300.274	0.857	0	40	DCAB	
Cc1cc(CN2CCN(C[C@H](O)Cn3cccn3)CC2)on1	44974286	VBFABLKFRPXDNG-AWEZNQCLSA-N	305.382	0.358	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)N[C@H](C)[C@H]2CCCO2)n(C)c1	27883799	AAVPNTYKALHYSJ-BXKDBHETSA-N	315.395	0.231	0	40	DCAB	
CN(Cc1ccccc1)C(=O)CCNc1ccc2nnnn2n1	58357074	PKGCMQBLDDJHEU-UHFFFAOYSA-N	311.349	0.980	0	40	DCAB	
Cc1ccc(S(=O)(=O)NC2CCN(CC(N)=O)CC2)cc1	48250613	RJXRMMCFZGKFFH-UHFFFAOYSA-N	311.407	0.223	0	40	DCAB	
COC[C@H](O)CN(C)C(=O)NCc1ccc2c(c1)OCCO2	65440001	WWFUEPAOLRFFOW-GFCCVEGCSA-N	310.350	0.607	0	40	DCAB	
COc1ccc([C@@H]2NC(=S)NC(C)=C2C(N)=O)cc1OC	4574731	LEHNTSXUUSWBBV-LBPRGKRZSA-N	307.375	0.982	0	40	DCAB	
CC[C@@H](C)[C@@H](NC(=O)Cn1nc2c(cc1=O)CCCC2)C(=O)O	71333646	MFIRDZWODIBWLA-MEBBXXQBSA-N	321.377	0.738	0	40	DCAB	
NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)O)cc2)C1	19994548	CKMIIJHQLNKNLK-JTQLQIEISA-N	312.347	0.271	0	40	DCAB	
O=C(CNC(=O)c1ccccc1F)NCCCn1cccn1	30169487	QMDQMRQKLBDMTL-UHFFFAOYSA-N	304.325	0.959	0	40	DCAB	
CN(CCC(=O)N1CCO[C@@](C)(C(N)=O)C1)Cc1ccccn1	72379795	UWMOMCRKQKBILP-MRXNPFEDSA-N	320.393	0.006	0	40	DCAB	
O=C(N[C@H]1[C@H](O)[C@H](O)C[C@@H]1c1cccnc1)C1CCOCC1	72321592	SJELNCGKMIBXFI-KBUPBQIOSA-N	306.362	0.202	0	40	DCAB	biogenic,in-vitro
COCCN1C(=O)C[C@H]2[C@H]1CCN2C(=O)c1c(C)noc1C	96245773	ATFDSEVSHXSICG-NEPJUHHUSA-N	307.350	0.753	0	40	DCAB	
O=C([C@@H]1CCCO1)N1C[C@@H]2OCCN(c3cccnc3)[C@@H]2C1	96246516	JDMNTVJBIRMWTQ-ILXRZTDVSA-N	303.362	0.677	0	40	DCAB	
CCN1CCn2c(nn(Cc3ccc(OC)cc3)c2=O)C1=O	98213020	GADJAHGYBSLFIN-UHFFFAOYSA-N	302.334	0.577	0	40	DCAB	
Cc1nc(C)c(CC(=O)N2CCN(C)C[C@H](C(N)=O)C2)s1	257216738	CVWFJSJRQSUPNU-NSHDSACASA-N	310.423	0.178	0	40	DCAB	
CN(C(=O)[C@@H]1CCCC[C@@H]1C(=O)O)C1CCS(=O)(=O)CC1	14162609	SEORMSQZVFJNOW-NEPJUHHUSA-N	317.407	0.913	0	40	DCAB	
CNC(=O)C[C@@]1(COC)CCCN1C(=O)c1nccc(C)n1	643576838	ZVPLQYLZFCRPOA-OAHLLOKOSA-N	306.366	0.542	0	40	DCAB	
CC(C)N1C[C@@]2(CCN(C(=O)c3cncnc3)C2)COCC1=O	2037984607	GZAZVCZTPYNOKF-INIZCTEOSA-N	318.377	0.576	0	40	DCAB	
COCCn1cnc2c1CCN1CCN(C(=O)C3(F)CC3)C[C@H]21	1614930685	LZSZYZXLVUOEEJ-CYBMUJFWSA-N	322.384	0.773	0	40	DCAB	
CCN=c1ccnc(N2CCN([C@@H]3CCCC[C@@H]3O)CC2)[nH]1	2087122756	QPQKXTZONJQCCI-KGLIPLIRSA-N	305.426	0.756	0	40	DCAB	
COCCN1C(=O)C[C@@H]2[C@H]1CCN2C(=O)Cc1ccc(F)cn1	1565542379	TWHWFVZHFLSPSK-ZIAGYGMSSA-N	321.352	0.611	0	40	DCAB	
CN(C)C(=O)[C@H]1CCC2(CCN(C(=O)[C@@H]3CCOC3)CC2)O1	1565556101	XALPEKSYUUGTHH-CHWSQXEVSA-N	310.394	0.651	0	40	DCAB	
CCN1C[C@@H](C(=O)NCCc2cn3ccccc3n2)CC1=O	46195639	QZRHRAFLLPZBGQ-LBPRGKRZSA-N	300.362	0.861	0	40	DCAB	
CN1C[C@H](C(=O)NCC2(N3CCOCC3)CCCCC2)CC1=O	46143603	NLGIDRKJJAORNY-CQSZACIVSA-N	323.437	0.616	0	40	DCAB	
CCc1nc([C@H]2CCCN(S(=O)(=O)[C@H]3CCOC3)C2)no1	106800465	KUHCNRVBHZPCTC-QWRGUYRKSA-N	315.395	0.930	0	40	DCAB	
O=C(Cn1cc(Br)ccc1=O)NC[C@@H]1CCOC1	41366030	GMUFFLLHKGIDKF-VIFPVBQESA-N	315.167	0.764	0	40	DCAB	
CN1CCN(C(=O)[C@H]2CC(=O)N(Cc3ccccn3)C2)CC1	47614656	HNOYIKRZLPYPCY-ZDUSSCGKSA-N	302.378	0.204	0	40	DCAB	
CC(C)CN1CCO[C@@H](CNC(=O)N[C@@H](C)c2nncn2C)C1	89840200	HTUXAQYNYFABCB-STQMWFEESA-N	324.429	0.532	0	40	DCAB	
Cc1nc(C)c(I)c(OCC(N)=O)n1	1392885	ZBZIGBBTAMRHMV-UHFFFAOYSA-N	307.091	0.562	0	40	DCAB	
Cn1cnnc1CNC(=O)[C@H]1CCCCN1C(=O)c1ccco1	58094704	HWBCNILDCYXBEL-LLVKDONJSA-N	317.349	0.719	0	40	DCAB	
COC(=O)CCNC(=O)Cc1cc(OC)c(OC)c(OC)c1	3367722	DQDUQAXBGCNESG-UHFFFAOYSA-N	311.334	0.934	0	40	DCAB	
CCN(C[C@H]1CCOC1)S(=O)(=O)c1ccc(C(N)=O)cc1	58344179	VYTRJCNSRIEUFX-LLVKDONJSA-N	312.391	0.833	0	40	DCAB	
CS(=O)(=O)NCCC(=O)Nc1ccc(N2CCCC2)nc1	48261479	BFAIJVVBYURYAE-UHFFFAOYSA-N	312.395	0.560	0	40	DCAB	
COCCn1nc(C(=O)NC2CCN(C(C)C)CC2)ccc1=O	48325895	GCNBJUNKHVGMLN-UHFFFAOYSA-N	322.409	0.492	0	40	DCAB	
COc1cccc(CNC(=O)[C@H](C)NC[C@@H]2CN(C)CCO2)c1	69840889	UXPJTAZZBDUODS-XJKSGUPXSA-N	321.421	0.620	0	40	DCAB	
O=C(O)c1ccc(S(=O)(=O)NCCc2ncn[nH]2)c(F)c1	92114798	XGENVUJIWNWZQD-UHFFFAOYSA-N	314.298	0.163	0	40	DCAB	
CCOc1ncccc1CNC(=O)C1CCN(C(N)=O)CC1	65621260	QFVUGUSCCJCOHK-UHFFFAOYSA-N	306.366	0.887	0	40	DCAB	
COC[C@]1(C)NC(=O)N(CC(=O)NCCC2=CCCCC2)C1=O	66083902	DQIYKRIUIADHND-INIZCTEOSA-N	323.393	0.950	0	40	DCAB	
CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1	7308575	BSFGWIGHBKAHDC-UHFFFAOYSA-N	304.318	0.818	0	40	DCAB	
Cc1noc(C)c1CC(=O)N1CCN([C@@H]2CCC[C@@H]2O)CC1	78789285	CVMJQAXWMGMIIQ-CABCVRRESA-N	307.394	0.892	0	40	DCAB	
Cn1ccnc1CN1CCCN(C(=O)c2ncccc2O)CC1	71871694	LVEXRMXZYVYTLS-UHFFFAOYSA-N	315.377	0.869	0	40	DCAB	
CCOc1ccnc(N2CCCN([C@@H]3CCN(C)C3=O)CC2)n1	97019030	BONCJZJQPFTJAD-CYBMUJFWSA-N	319.409	0.618	0	40	DCAB	
CCCOC[C@H]1CCN(c2nc(N)nc3c2CCNCC3)C1	72418233	OJRBYKNJDKWGLW-LBPRGKRZSA-N	305.426	1.000	0	40	DCAB	
CN1C[C@H](C(=O)Nc2ccc(-n3cncn3)c(F)c2)CC1=O	97682597	ABCFIBIHKLUIOV-SECBINFHSA-N	303.297	0.823	0	40	DCAB	
C[C@@H]1Cc2ccccc2N1CCNC(=O)C[C@H]1NC(=O)NC1=O	97989788	UVTDQDTYCDZIRZ-ZYHUDNBSSA-N	316.361	0.152	0	40	DCAB	
Cc1nn(C)c2c(=O)n(C)c(NCCCN3CCOCC3)nc12	32501999	BSCWHEMMNSJIDP-UHFFFAOYSA-N	320.397	0.110	0	40	DCAB	
COC(=O)c1cn(NC(=O)[C@@H]2CCCO2)cc2c(O)nnc1-2	524733702	HKOQYIIJOXUWCT-VIFPVBQESA-N	306.278	0.124	0	40	DCAB	
C[C@H](Cn1cc(Cl)cn1)C(=O)N[C@@H]1CCS(=O)(=O)C1	32648211	HDESSUVVRQEBFX-PSASIEDQSA-N	305.787	0.476	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCCC[C@@H]2c2nncn2C)c1	72364520	LJHNJUOTZXMVSL-SNVBAGLBSA-N	310.383	0.465	0	40	DCAB	
O=C(NCCN1CCOCC1)c1cc2c([nH]c1=O)CCCC2	49551513	KOYMRYLUNZTLGK-UHFFFAOYSA-N	305.378	0.316	0	40	DCAB	
CN1CCN(C(=O)NCc2noc3ccccc23)[C@H](CN)C1	568533996	YXHGRNZGUNIRCF-LLVKDONJSA-N	303.366	0.612	0	40	DCAB	
CN([C@@H](C(=O)N1CCOCC1)c1ccccc1)S(C)(=O)=O	224023024	JRMBOQCZZAWBQQ-CYBMUJFWSA-N	312.391	0.478	0	40	DCAB	
CN1C(=O)COc2ccc(NC(=O)C(=O)NCC3CC3)cc21	40266854	PVRXPXJHLJWAKK-UHFFFAOYSA-N	303.318	0.507	0	40	DCAB	
COc1ccc(NC(=O)C(=O)NCc2c(C)n[nH]c2C)cn1	44921077	YFJHXJLEPYWYKB-UHFFFAOYSA-N	303.322	0.685	0	40	DCAB	
CNC(=O)NC[C@@H]1CN(c2nc3ccc(F)cc3n2C)CCO1	528123308	ZSYFNHOBVYPWFN-LLVKDONJSA-N	321.356	0.847	0	40	DCAB	
CNC(=O)[C@H]1C[C@@H]2CN(Cc3ccccc3)C[C@@H]2N1C(C)=O	96182729	XSXLRNAZFCNZSO-OAGGEKHMSA-N	301.390	0.854	0	40	DCAB	
Cc1cc(CN2CC[C@]3(C[C@@H](OCC(=O)N(C)C)CO3)C2)no1	96107702	JNQHMHNFIAHTII-ZBFHGGJFSA-N	323.393	0.821	0	40	DCAB	
CNC(=O)[C@@H]1Cn2ccnc2C2(CCN(C(=O)C(C)C)CC2)O1	96263035	GRDOMBMCXMNBPR-LBPRGKRZSA-N	320.393	0.502	0	40	DCAB	
Cc1nc(CN[C@@H]2CS(=O)(=O)C[C@@H]2N2CCCC2)oc1C	96407659	XPTCILJDRLOWOT-OLZOCXBDSA-N	313.423	0.642	0	40	DCAB	
CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)c1cc2c(s1)CCC2	257224780	FDIBHXGLSDBRFQ-MNOVXSKESA-N	307.419	0.643	0	40	DCAB	
CC(C)NC(=O)CN1CCN(C[C@H](O)c2cccs2)CC1	85436947	COYMDFSREZRGAA-ZDUSSCGKSA-N	311.451	0.924	0	40	DCAB	
Cc1cc(C)cc(C[C@@H](C)NC(=O)CN2CCNC(=O)C2)c1	585140903	MIBHMYYDNDILCV-CQSZACIVSA-N	303.406	0.782	0	40	DCAB	
CCCN1C[C@H]2C(=O)NC3(CCN(c4cnccn4)CC3)[C@H]2C1	585106094	LGFSELSSZSTJOL-KGLIPLIRSA-N	315.421	0.903	0	40	DCAB	
COCCN1CCCN(C(=O)CCNC(=O)[C@H]2C[C@H]2C)CC1	48428898	VTWHYZIEUHASAB-KGLIPLIRSA-N	311.426	0.329	0	40	DCAB	
Cc1nc2n(n1)C[C@H](NC[C@@H](O)COc1ccccc1)CC2	69975961	QBERJFGKPFPSBS-ZIAGYGMSSA-N	302.378	0.931	0	40	DCAB	
COc1ccccc1NC(=O)C[C@H]1SC[C@H](C(=O)O)NC1=O	13636909	VXRIWHSCMSIOIE-MWLCHTKSSA-N	324.358	0.709	0	40	DCAB	
COCC(=O)NC1CCN(c2ncc3c(n2)CCOC3)CC1	19593013	XZNIDLOMMIZNGW-UHFFFAOYSA-N	306.366	0.281	0	40	DCAB	
COCCC(=O)NCCn1nc([C@@H]2CCNC2)c2cccnc21	19593251	USBCOTJXOSRQCB-GFCCVEGCSA-N	317.393	0.661	0	40	DCAB	
O=C(c1cc2n(n1)CCCO2)N1CC[C@H](Oc2cccnn2)C1	225417035	LJPWWGIZJCHOCK-NSHDSACASA-N	315.333	0.749	0	40	DCAB	
Cc1cc(N2CCC[C@H](N(C)S(C)(=O)=O)C2)n2nccc2n1	1888853411	VSVJRGNKAOSHGN-LBPRGKRZSA-N	323.422	0.898	0	40	DCAB	
CCn1c(C)c(C)n2c3c(=O)n(CC(C)=O)c(=O)n(C)c3nc12	4314466	KJDISZJJFNAUJA-UHFFFAOYSA-N	317.349	0.375	0	40	DCAB	
CCOC(=O)N1CCN(S(=O)(=O)c2cn(C)nc2C)CC1	11923639	MMGZODKWZOFSHZ-UHFFFAOYSA-N	316.383	0.191	0	40	DCAB	
CCCNC(=O)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2	12342440	VXAPKZDAQUROFM-UHFFFAOYSA-N	301.346	0.987	0	40	DCAB	
CCOC(=O)CCC(=O)NCCn1ccnc1-c1cnccn1	575609747	PICFIIYGTSWPRH-UHFFFAOYSA-N	317.349	0.800	0	40	DCAB	
C[C@H]1CCCC[C@H]1OCCNC(=O)Cn1ccc(=O)n(C)c1=O	40536080	UKTHWRXTXPKZGD-QWHCGFSZSA-N	323.393	0.259	0	40	DCAB	
NS(=O)(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1	4279752	MIGOWOJRJPSPJV-FQPOAREZSA-N	318.354	0.646	0	40	DCAB	
COc1ccccc1OCc1nn2c(=O)c(C(=O)O)cnc2[nH]1	100010358	PVTKLFAPRVAGGQ-UHFFFAOYSA-N	316.273	0.703	0	40	DCAB	
CN(C)C(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2	8516721	UHEASMJHEFZWEG-UHFFFAOYSA-N	314.363	0.214	0	40	DCAB	
Cn1cnc(CNC(=O)N2CCN(c3ccccc3F)CC2)n1	91791119	KLAQJVHQIOVGEM-UHFFFAOYSA-N	318.356	0.986	0	40	DCAB	
COc1ccccc1[C@@H](C)NC(=O)CN(C)S(C)(=O)=O	22606722	RBWJTHMMTGDPLY-SNVBAGLBSA-N	300.380	0.764	0	40	DCAB	
NS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2CCCOC2)cc1	54769602	QULPVKYEHJXCCG-GFCCVEGCSA-N	312.391	0.419	0	40	DCAB	
CN(C)[C@H](CNC(=O)NCCN1CCOCC1)c1ccco1	47617940	XOPCBTVGJUTPMD-CYBMUJFWSA-N	310.398	0.514	0	40	DCAB	
O=C1NC[C@H](C(=O)NC2CCN(CC3CCCCC3)CC2)N1	89818339	UXQJWVGUSOORRK-CQSZACIVSA-N	308.426	0.829	0	40	DCAB	
O=C(NC[C@@H](O)COc1ccc2c(c1)OCO2)c1ccncc1	58161944	JIBCZJROVXFUDE-GFCCVEGCSA-N	316.313	0.980	0	40	DCAB	
O=C(CN1CCS(=O)(=O)CC1)N1CCC[C@H]1c1ccncc1	44967068	BVOWYPGMOKSEAU-AWEZNQCLSA-N	323.418	0.476	0	40	DCAB	
CCN(CC)C(=O)N1CCN(Cc2nnnn2C2CC2)CC1	44917143	WPBVAXWSFKJACD-UHFFFAOYSA-N	307.402	0.587	0	40	DCAB	
O=C1NC(=O)[C@H](CCC(=O)N2CCN(c3ccccc3)CC2)N1	13097148	GYKPTYVBUHPMNZ-ZDUSSCGKSA-N	316.361	0.323	0	40	DCAB	
C[C@@H]1CCCCN1C(=O)CCNC(=O)c1ccc(=O)n(C)c1	69348935	HNLNADKELSSZTE-GFCCVEGCSA-N	305.378	0.906	0	40	DCAB	
CC[C@@](C)(CNC(=O)N[C@H](C)c1nncn1C)N1CCOCC1	65566924	QYXUDKSOFXGUEH-DOMZBBRYSA-N	324.429	0.676	0	40	DCAB	
CCOC[C@@H](O)CN1CCN(C(=O)c2ccc(OC)nc2)CC1	69920745	PUTMERWOQYIUNY-AWEZNQCLSA-N	323.393	0.245	0	40	DCAB	
CC[S@@](=O)CCNC(=O)NS(=O)(=O)c1ccc(C)cc1	5599519	CAFAHGPCKKNPCZ-IBGZPJMESA-N	318.420	0.752	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)N1CC[S@@](=O)C(C)(C)C1	96475491	QYFYLNBCSUMRON-SFHVURJKSA-N	306.409	0.823	0	40	DCAB	
C[C@@H](O)CN1CCN(C(=O)Cc2noc3ccccc23)CC1	71871063	BNYLHOVMCYBCCA-GFCCVEGCSA-N	303.362	0.895	0	40	DCAB	
NC(=O)N1CCC[C@@H](C(=O)N2CCC[C@@H](n3cncn3)C2)C1	72234743	FWMJLUYYWBHAQY-VXGBXAGGSA-N	306.370	0.232	0	40	DCAB	
COc1ccc2nnc(CCC(=O)NCc3cccn3C)n2n1	72404408	QMECKEJDIYESGV-UHFFFAOYSA-N	314.349	0.720	0	40	DCAB	
O=C(CN1CCO[C@H](Cn2cncn2)C1)NC(C1CC1)C1CC1	84618646	RBPZNGGUNMNFMM-AWEZNQCLSA-N	319.409	0.284	0	40	DCAB	
COc1cccc([C@H]2CCCN2CC(=O)N2CCNC(=O)C2)c1	9903266	LFLYTVKBZFNPSU-OAHLLOKOSA-N	317.389	0.791	0	40	DCAB	
Cc1c2nnn(CC(=O)N3CCc4ccccc43)c(=O)c2nn1C	32647398	DFZLULPQTWGJEU-UHFFFAOYSA-N	324.344	0.423	0	40	DCAB	
Cn1ccnc1CN1CCC[C@H](c2[nH]ncc2S(C)(=O)=O)C1	72385841	RUNRGXNRKWLRIH-NSHDSACASA-N	323.422	0.926	0	40	DCAB	
CC(=O)N1CCCN(c2cc([C@H]3CNCCO3)nc(C)n2)CC1	72387186	BQBCFQXLFDCRMO-OAHLLOKOSA-N	319.409	0.505	0	40	DCAB	
Nc1nc(N2CCOCC2)ncc1S(=O)(=O)c1ccccc1	71771833	ZKSZWIWSCDPIOC-UHFFFAOYSA-N	320.374	0.728	0	40	DCAB	
CC(=O)Nc1ccccc1OCc1ncc(CC(=O)O)c(=O)[nH]1	217385317	MCYLXCSNLOTUAX-UHFFFAOYSA-N	317.301	0.934	0	40	DCAB	
COc1ccccc1C(=O)N1CCC(O)(c2nn[nH]n2)CC1	521394091	JQSIABSNHLFRPO-UHFFFAOYSA-N	303.322	0.332	0	40	DCAB	
CCNC(=O)NCCN1CCN(C(=O)OC(C)(C)C)CC1	42384400	QOWPVHBKJAODNG-UHFFFAOYSA-N	300.403	0.858	0	40	DCAB	
CC1CCN(S(=O)(=O)N2CCC[C@@H]2C(=O)NC2CC2)CC1	40501753	ZIJFHBKHLWEAAZ-CYBMUJFWSA-N	315.439	0.706	0	40	DCAB	
C[C@H](Cn1cncn1)NC(=O)NCc1csc(N(C)C)n1	83214323	ZQGCYTXLOGHRQG-SECBINFHSA-N	309.399	0.689	0	40	DCAB	
CCS(=O)(=O)N1CC[C@@H]2[C@H]1CCC(=O)N2c1cnn(C)c1	96110764	IRDCPTUYQDPOTQ-VXGBXAGGSA-N	312.395	0.340	0	40	DCAB	
CCS(=O)(=O)NCCCn1nc(-c2ccco2)oc1=O	96494610	WNTAEOXSXNESEN-UHFFFAOYSA-N	301.324	0.426	0	40	DCAB	
O=C(c1cccnc1)N1C[C@@H]2OCCN(c3cnccn3)[C@@H]2C1	96248894	KZNONEXTGQQOSJ-KGLIPLIRSA-N	311.345	0.601	0	40	DCAB	
CC(=O)N[C@@H]1CN(C(=O)c2ccc(N3CCCC3)cc2)C[C@H]1O	257258916	KWBWDCWIGWHZDO-HZPDHXFCSA-N	317.389	0.608	0	40	DCAB	
NCCC(=O)NC[C@]1(O)CCN(c2ccnc3ccncc23)C1	257227808	FQZLGTAWDCXDDQ-MRXNPFEDSA-N	315.377	0.036	0	40	DCAB	
CC(=O)N1CCN(CCc2ccccc2)C[C@H]1C(=O)N(C)C	257242799	IEEODPOYZHQXMG-INIZCTEOSA-N	303.406	0.850	0	40	DCAB	
CN1C[C@H](C(=O)N[C@H]2CC[C@H](Oc3ncccn3)CC2)CC1=O	252523081	BVLACZTZLMOKHR-JHJVBQTASA-N	318.377	0.761	0	40	DCAB	
COc1cccc(NC(=O)CN(C)c2ccc3nnnn3n2)c1	14161687	RNJDGZGQYJEVKG-UHFFFAOYSA-N	313.321	0.603	0	40	DCAB	
CCOC[C@@H]1CN(C(=O)NC[C@@H]2CCN(C)C(=O)C2)CCO1	528027759	RXTHYLTXJVOJPH-OLZOCXBDSA-N	313.398	0.302	0	40	DCAB	
CCc1ncnc(O[C@H]2CCN(C(=O)Cn3cncn3)C2)c1F	390827872	LJJDBUUJXVKIGN-JTQLQIEISA-N	320.328	0.450	0	40	DCAB	
CC(=O)NCC(=O)N1CCC(Oc2cc(C)nc(C)n2)CC1	390829208	XIBORYUCVIMRMB-UHFFFAOYSA-N	306.366	0.599	0	40	DCAB	
Cc1nc(N2C[C@@H]3CN(c4ncccn4)C[C@H]3C2)nc(O)c1F	2086939588	GTBSMNNIFHQHRS-QWRGUYRKSA-N	316.340	0.992	0	40	DCAB	
CN1CC2(CCN(C(=O)c3cccc(=O)n3C)CC2)CC1=O	1565553009	GQUDGKIOGHBUHA-UHFFFAOYSA-N	303.362	0.470	0	40	DCAB	
Cc1cc(C)nc(N2CCO[C@@]3(CO[C@@H](C(=O)N(C)C)C3)C2)n1	1565543409	QVWPWSJERDZBKY-CZUORRHYSA-N	320.393	0.546	0	40	DCAB	
CCNC(=O)C(=O)NCCCN1CCN(c2ccccc2)CC1	12069456	WXVLWCJUBFSKPV-UHFFFAOYSA-N	318.421	0.451	0	40	DCAB	
COC(CN1CC2=C(C1=O)[C@@H](c1ccccc1)NC(=O)N2)OC	12345423	FFGQZTZAFOJGTF-CQSZACIVSA-N	317.345	0.756	0	40	DCAB	
O=C(c1ncn2c1CC[C@@H](C(=O)N1CCCC1)C2)N1CCC1	2055713876	VAHBOVPZJXJAFV-GFCCVEGCSA-N	302.378	0.914	0	40	DCAB	
C[C@H]1CCCCN1C(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C	40489766	TYFBDVBWTZQKOV-JTQLQIEISA-N	316.361	0.647	0	40	DCAB	
CCn1ncc(CN2CCN(C(=O)CCC(=O)O)CC2)c1C	20615802	AGDAPWALGYIWNU-UHFFFAOYSA-N	308.382	0.720	0	40	DCAB	
CO[C@H]1C[C@@H](OC(C)=O)[C@@H]([C@H](COC(C)=O)OC(C)=O)O1	4829144	UMNNUAUVUHIZGG-XQHKEYJVSA-N	304.295	0.174	0	40	DCAB	
CCC[C@H](NC(=O)[C@@H]1CCCCN1S(C)(=O)=O)C(=O)O	36837061	VQQUVFXIDAQGBR-UWVGGRQHSA-N	306.384	0.170	0	40	DCAB	
COc1ccnc(N2CCCN(CCC(=O)N(C)C)CC2)n1	60340049	WGHQJUHQDPEWKC-UHFFFAOYSA-N	307.398	0.476	0	40	DCAB	
COCCN1CCC(CNC(=O)CCc2cnn(C)c2)CC1	89755616	DNMBJWOUYSQTJK-UHFFFAOYSA-N	308.426	0.827	0	40	DCAB	
Cc1c(NC(=O)COc2ccc(-n3cnnn3)cc2)cnn1C	28236331	QMXQAGFDKNRRGZ-UHFFFAOYSA-N	313.321	0.722	0	40	DCAB	
O=C(NCCCn1cncn1)[C@@H]1CC(=O)N(c2ccccc2)C1	41865122	NGFZNJIMTVRUPN-CYBMUJFWSA-N	313.361	0.838	0	40	DCAB	
Cc1ccc(C(=O)N2CCN(C)CC2)cc1NS(C)(=O)=O	56021803	MEUVZXUYOOPPRW-UHFFFAOYSA-N	311.407	0.754	0	40	DCAB	
Cc1ccc(N2C(=O)C(=O)N(CC(=O)N3CCCC3)C2=O)cc1	25063313	SVCOHJKWIWGGMQ-UHFFFAOYSA-N	315.329	0.913	0	40	DCAB	
C[C@@H]1CN(C[C@@H](O)Cn2cnc3ccsc3c2=O)C[C@@H](C)O1	106830523	RTQCWLXAUMMDSV-IJLUTSLNSA-N	323.418	0.928	0	40	DCAB	
Cc1cc(N2CCN(C(=O)CN3CCOCC3)CC2)nc(C)n1	44714649	NAQXXJMSEOSTTJ-UHFFFAOYSA-N	319.409	0.074	0	40	DCAB	
CC(=O)Nc1nc(C(=O)N(C)Cc2nnc3n2CCC3)cs1	48344772	FDXSGORKDQFVTP-UHFFFAOYSA-N	320.378	0.911	0	40	DCAB	
CCCCNC(=O)C(=O)NC[C@H](O)COc1ccc(C)cc1	12892841	YPCVYEOZOXMVJT-ZDUSSCGKSA-N	308.378	0.767	0	40	DCAB	
CCOc1ccc(NCc2nnc(SCC(N)=O)n2N)cc1	19897535	BFDJZGJCQSSLAH-UHFFFAOYSA-N	322.394	0.580	0	40	DCAB	
Cc1cnn(C[C@H]2CCCN2[C@@H](C)C(=O)N2CCOCC2)c1	71875781	ZSLQSKYYBBSIEQ-LSDHHAIUSA-N	306.410	0.903	0	40	DCAB	
CC(C)C[C@@H](NC(N)=O)C(=O)N1CCC[C@@H]1Cn1cccn1	75604372	NBNMXSHKOPZORY-CHWSQXEVSA-N	307.398	0.957	0	40	DCAB	
CCN(CCO)C(=O)CCNC(=O)c1ccc(F)cc1F	97177584	MHIAYTRKSIZQCC-UHFFFAOYSA-N	300.305	0.926	0	40	DCAB	
CC(=O)N1CCOC[C@@H]1C(=O)NC[C@@H]1Cc2ccccc2O1	95440936	WWHAOSXDHQJDHS-UONOGXRCSA-N	304.346	0.354	0	40	DCAB	
Cc1ccc(S(=O)(=O)NC[C@@](C)(O)c2cnn(C)c2)s1	95433200	SGOTVTMOKPEIHD-GFCCVEGCSA-N	315.420	0.976	0	40	DCAB	
Cc1noc(CN2CCN(c3ncnc4c3cnn4C)CC2)n1	95947607	KHVHYGYTPZQNSP-UHFFFAOYSA-N	314.353	0.377	0	40	DCAB	
COc1ccc(S(=O)(=O)N[C@@H](CC(N)=O)C2CC2)cc1C	75147508	BUBXDNUIPMFFAV-LBPRGKRZSA-N	312.391	0.936	0	40	DCAB	
CCS(=O)(=O)N(C)C1CCN(c2nc(C)cc(O)n2)CC1	1548509892	KNPUKXOSAZJRGR-UHFFFAOYSA-N	314.411	0.741	0	40	DCAB	
NC(=O)c1ccc([C@@H]2CN(C(=O)c3cscn3)CCO2)nc1	72388085	SWNQFQWJZDAKMD-LBPRGKRZSA-N	318.358	0.851	0	40	DCAB	
COc1cc([C@@H]2CNC(=O)[C@H]2C(=O)O)c(OC)c2c1OCO2	66091322	LWLGIQZIEVXYLB-CBAPKCEASA-N	309.274	0.347	0	40	DCAB	
O=C(NCc1ccoc1)C1=CN2CCS(=O)(=O)N=C2C=C1	45835863	GHUPZALRNYZRRX-UHFFFAOYSA-N	307.331	0.393	0	40	DCAB	
O=C(NCc1nc2ccccc2[nH]1)N[C@@H]1CCS(=O)(=O)C1	42872203	OACFNVZSIIPZNZ-SECBINFHSA-N	308.363	0.549	0	40	DCAB	
NC(=O)C1CCN(C(=O)Cn2ccc(=O)c3ccccc32)CC1	144272178	LHEYBYHDPSYSBL-UHFFFAOYSA-N	313.357	0.725	0	40	DCAB	
Cc1nc(CN2CC[C@H]3[C@@H]2CC(=O)N3CC(=O)N(C)C)cs1	96081379	GGSHRTDJOZTWFY-STQMWFEESA-N	322.434	0.715	0	40	DCAB	
Cn1cc([C@H]2CN(S(=O)(=O)c3ccco3)C[C@@H]2C(=N)O)cn1	331644407	VFTGYWULZVCGLZ-MNOVXSKESA-N	324.362	0.953	0	40	DCAB	
CN(C)C(=O)N1CCOC[C@@]2(CCN(C3CCOCC3)C2)C1	96062345	DBYXWKOPZXGGCR-MRXNPFEDSA-N	311.426	0.871	0	40	DCAB	
COCCCNC(=O)[C@@H]1OCC(=O)N(C)[C@@H]1c1ccc(F)cc1	96181760	QYTDEPOKOXXABA-HUUCEWRRSA-N	324.352	0.877	0	40	DCAB	
CN(C)C(=O)COC[C@@H]1CCOC12CN(Cc1cccnc1)C2	247981530	JLPOHEWICUTTRR-HNNXBMFYSA-N	319.405	0.777	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(N)=O)c1	257231664	GHSJWOZWDAIQQV-LBPRGKRZSA-N	320.374	0.021	0	40	DCAB	
CN(C)C(=O)[C@H]1CN(C(=O)Cc2ccccc2F)CCN1C	257271219	MXJHVZCFTQXZJE-CQSZACIVSA-N	307.369	0.599	0	40	DCAB	
Cc1cccc(CN2C[C@@H](O)[C@H](NC(=O)c3cnccn3)C2)n1	257292077	QJWNIUAEZWWVJQ-HUUCEWRRSA-N	313.361	0.155	0	40	DCAB	
CNC(=O)CN1CCOC[C@H](Cc2nccn3cccc23)C1	257309112	TZOVSQORCJJHME-CYBMUJFWSA-N	302.378	0.571	0	40	DCAB	
O=C(NCCOCCN1C(=O)CCC1=O)c1ccncc1F	575605991	GFAZHFCGBVFLFL-UHFFFAOYSA-N	309.297	0.116	0	40	DCAB	
Cc1ccc(NC(=S)N(C)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1	575421254	NXYQBFFVSYJLPS-VXGBXAGGSA-N	314.432	0.782	0	40	DCAB	
CCCCS(=O)(=O)N[C@@H](C)C(=O)N1CCC(OC)CC1	46042476	GDOGYBBVCQILJL-NSHDSACASA-N	306.428	0.732	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=O)CNc2cccc(F)c2)CC1	53781003	VZVMAGBQGQYMCZ-UHFFFAOYSA-N	315.370	0.341	0	40	DCAB	
CS(=O)(=O)c1nnc(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)[nH]1	69513151	UGLQUNRRGYXODT-NXEZZACHSA-N	306.347	0.950	0	40	DCAB	
CCNC(=O)c1ncn2c1CC[C@@H](C(=O)N1CCOCC1)C2	2055713748	GUZWBRCZGVSJMD-LLVKDONJSA-N	306.366	0.054	0	40	DCAB	
O=C([C@H]1CN(c2ncnc3[nH]cnc23)CCO1)N1CCCCC1	2086854429	AOOUSQDWIPLDJM-LLVKDONJSA-N	316.365	0.571	0	40	DCAB	
CN(C(=O)[C@H]1CC(=O)Nc2ccccc21)[C@H]1CCS(=O)(=O)C1	40488070	SZIKDGASECNMMS-JQWIXIFHSA-N	322.386	0.758	0	40	DCAB	
CCCCN(C)S(=O)(=O)N1CCC[C@H](c2nncn2C)C1	45741654	XIQXMMQHPBAODF-LBPRGKRZSA-N	315.443	0.971	0	40	DCAB	
COCCN[C@H](CC(=O)Nc1ccc(N(C)C)cc1)C(=O)O	6356927	GCRBPJHKCPREGO-CYBMUJFWSA-N	309.366	0.770	0	40	DCAB	
O=C(O)c1ccc(CCNC(=O)[C@H]2CCS(=O)(=O)C2)cc1	36908883	BCRNFLCUEHHUEN-LBPRGKRZSA-N	311.359	0.478	0	40	DCAB	
CCOC(=O)Cc1c(C)[nH]c2nc(C(=O)OCC)nn2c1=O	100069614	FIYSTHQDVIEZRB-UHFFFAOYSA-N	308.294	0.008	0	40	DCAB	
O=C(O[C@@H]1CCOC1=O)c1ccccc1CN1C(=O)CNC1=O	21922365	KQONCIXKESHHBU-LLVKDONJSA-N	318.285	0.211	0	40	DCAB	
CN(Cc1cnn(C)c1)C(=O)C1CCN(S(C)(=O)=O)CC1	25049847	HIDUBRCJOWWGMA-UHFFFAOYSA-N	314.411	0.050	0	40	DCAB	
O=C(CN1CCN(CCO)CC1)N(Cc1ccsc1)C1CC1	64030636	QCISFQGIUBICEH-UHFFFAOYSA-N	323.462	0.849	0	40	DCAB	
C[C@H]1CN(C2CCN(C(=O)C3=NN(C)C(=O)CC3)CC2)CCO1	71821643	FJUZAUCZIIWKRW-LBPRGKRZSA-N	322.409	0.306	0	40	DCAB	
CNS(=O)(=O)C1CCN(S(=O)(=O)c2cccs2)CC1	71897466	XCGNFDAIUKQSQE-UHFFFAOYSA-N	324.449	0.450	0	40	DCAB	
C[C@@H]1CN(C2CCN(C(=O)c3ccc(=O)n(C)n3)CC2)CCO1	71821652	OMJBLVXMKKPQTC-GFCCVEGCSA-N	320.393	0.106	0	40	DCAB	
O=C1NC(=O)[C@]2(CCN(C(=O)C[C@@H]3CCc4ccccc43)C2)N1	72290742	LMYILKIKAJYZHT-YVEFUNNKSA-N	313.357	0.917	0	40	DCAB	
Cc1n[nH]c([C@H]2CN(C(=O)c3ccn(C)c(=O)c3)CCO2)n1	76045185	YHUIASCYVQYEPB-LLVKDONJSA-N	303.322	0.026	0	40	DCAB	
COC(=O)[C@@H]1C[C@@H](O)CN1CCC(=O)Nc1ccccc1F	171922559	BUGOMMDERMBRIX-MFKMUULPSA-N	310.325	0.763	0	40	DCAB	
CC(C)c1n[nH]c([C@H]2CN(Cc3nnnn3C3CC3)CCO2)n1	84630926	YSFPGBQRVKAEPS-LLVKDONJSA-N	318.385	0.823	0	40	DCAB	
CCC(=O)N1CSC[C@@H]1C(=O)NC[C@@H](O)COCC(C)C	84718673	VMXZCDOQETVCBE-VXGBXAGGSA-N	318.439	0.448	0	40	DCAB	
Cn1ncc2c(=O)[nH]c(NC[C@H]3COC4(CCCC4)O3)nc21	95459432	PIUQUMJBIQYHRX-VIFPVBQESA-N	305.338	0.754	0	40	DCAB	
COCCNC(=O)C(=O)Nc1ccccc1C(=O)NC1CC1	408709616	VDGOKRANUVDWJF-UHFFFAOYSA-N	305.334	0.280	0	40	DCAB	
Cc1cn2c(n1)CC[C@@H](NC(=O)C[C@H]1CCS(=O)(=O)C1)C2	72278936	AWBFEVRWYXSXQQ-VXGBXAGGSA-N	311.407	0.447	0	40	DCAB	
CN(C)[C@H](CNC(=O)[C@@H]1CCC(=O)N1)c1c(F)cccc1F	79363154	OTBPEGPDEOGYOF-NWDGAFQWSA-N	311.332	0.962	0	40	DCAB	
CC(C)NC[C@H]1O[C@@H]2C[C@@H](CC(=O)NC(C)C)O[C@@H]2[C@@H]1O	225512011	LVZKNIZJJXWBNN-PRSHDEELSA-N	300.399	0.185	0	40	DCAB	biogenic,in-vitro
CC(=O)N1CC[C@@H]2CN(Cc3cccnc3)S(=O)(=O)[C@@H]2CC1	96263719	RSIRTMSVNNKSIH-HUUCEWRRSA-N	323.418	0.854	0	40	DCAB	
CC(C)NC(=O)[C@@H]1CN(Cc2cnn(C)c2)C[C@H]2OCC[C@H]21	96064885	ZEBNYCYWKSLPNW-RRFJBIMHSA-N	306.410	0.782	0	40	DCAB	
Cn1ccnc(NC(=O)NC(C)(C)C(=O)NCC(C)(C)C)c1=O	252502198	UNMIGRISKRHVNF-UHFFFAOYSA-N	323.397	0.843	0	40	DCAB	
COc1ccc(OCC(=O)N2CC[C@](O)(CN(C)C)C2)cc1	257267877	MJEMDBHGENMODN-INIZCTEOSA-N	308.378	0.599	0	40	DCAB	
NCCOc1ccc(C(=O)N[C@@H]2CCCC[C@@H](O)[C@@H]2O)cc1	257235470	GXZOMVPCUUPPDJ-RBSFLKMASA-N	308.378	0.418	0	40	DCAB	
CCc1nccn1-c1ccc(C(=O)N[C@H]2CCCNC2=O)cn1	257206993	BFTSECGOGRRFAY-LBPRGKRZSA-N	313.361	0.838	0	40	DCAB	
C[C@H](C(=O)O)N1CCN(Cc2nc(O)c3ccccc3n2)CC1	261668842	GZFNUSKTSRBYAE-LLVKDONJSA-N	316.361	0.926	0	40	DCAB	
CCN1CCC[C@@H]1CNC(=O)C(=O)NCc1cccc(OC)c1	298124723	VYMMXWCPCTWWFG-CQSZACIVSA-N	319.405	0.912	0	40	DCAB	
O=C1NCCN1C(=O)NC[C@@](O)(c1ccoc1)c1ccco1	390826194	FFQLOHBLGHHNNZ-CQSZACIVSA-N	305.290	0.843	0	40	DCAB	
CCOC(=O)CCC(=O)NCc1cc(-c2cnccn2)nn1C	390826076	AYWRQUSWTXXTJV-UHFFFAOYSA-N	317.349	0.837	0	40	DCAB	
CNC(=O)C[C@H]1CN(C(=O)c2cccc(COC)c2)C[C@@H]1O	585278215	NJLMWEMVMZOUOS-KBPBESRZSA-N	306.362	0.402	0	40	DCAB	
CC(=O)N1CCN(CC2(O)CCCCCC2)C[C@@H](C(=O)O)C1	585284744	VPJRIQJSSYCGQZ-CQSZACIVSA-N	312.410	0.937	0	40	DCAB	
O=S(=O)(c1ccccc1)N1CCC(N2CC[C@@H](O)C2)CC1	96099699	XCDKHZZZWWPCJE-CQSZACIVSA-N	310.419	0.906	0	40	DCAB	
CSc1nc(C)c(CC(=O)NCCn2ccc(C)n2)c(=O)[nH]1	12199137	ILZXDSHWSOEREX-UHFFFAOYSA-N	321.406	0.664	0	40	DCAB	
Cc1cccc(C)c1NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	12647998	WSNJPHPSYQTPBS-UHFFFAOYSA-N	323.374	0.502	0	40	DCAB	
C[C@@H]1C[C@H]1C(=O)N1CC(CS(=O)(=O)NCc2ccccn2)C1	521398241	FZKIKLCNDMHYOL-BXUZGUMPSA-N	323.418	0.615	0	40	DCAB	
C[C@H]1CN(C(=O)CSc2ncnc3c2nnn3C)C[C@@H](C)O1	13531923	KPKGHURUTGOBRX-DTORHVGOSA-N	322.394	0.486	0	40	DCAB	
Cn1cnc2c(N3CCO[C@@H](C(=O)N4CCCC4)C3)ncnc21	1888857172	ACNFRRJOEZVLON-LLVKDONJSA-N	316.365	0.191	0	40	DCAB	
O=C1CC(C(=O)N2CC[C@@H]3C[C@]32C(=O)N2CCCC2)=CC=N1	2056225225	ITXGIXMLYTXGSX-MLGOLLRUSA-N	301.346	0.527	0	40	DCAB	
CN(C)CCN1C[C@@H]2CN(C(=O)C3CC(F)(F)C3)C[C@H]2C1=O	1565545187	WZSSYEPOIJBCJY-VXGBXAGGSA-N	315.364	0.510	0	40	DCAB	
CC(C)N1C[C@H](C(=O)NCC(C)(C)N2CCOCC2)CC1=O	32816103	QBQJDRXODGHQLG-CYBMUJFWSA-N	311.426	0.470	0	40	DCAB	
CN(C)C(=O)N1CCN(CCn2c(=O)oc3ccccc32)CC1	29926348	WMJRUKQWRLWRKV-UHFFFAOYSA-N	318.377	0.894	0	40	DCAB	
COc1ccccc1N1CCN(C(=O)c2c[nH]c(=O)[nH]2)CC1	12533622	JEJXAPFWSCTOLM-UHFFFAOYSA-N	302.334	0.674	0	40	DCAB	
COc1ccc(CCN2C(=O)C[C@@H](N3CCOCC3)C2=O)cc1	25562349	QRTKTQKGVNZUCE-OAHLLOKOSA-N	318.373	0.697	0	40	DCAB	
CCCN1CCN(S(=O)(=O)c2ncn(C)c2Cl)CC1	35186398	FERDMQRJDRJIQK-UHFFFAOYSA-N	306.819	0.790	0	40	DCAB	
C[C@@H]1COCCN1CCOc1ccc(S(N)(=O)=O)cc1	26451990	VKVFCAVKEWQDSB-LLVKDONJSA-N	300.380	0.434	0	40	DCAB	
COCCNC(=O)[C@@H](C)S(=O)(=O)c1ccc(OC)cc1	44947811	PIEFKDMQVJIUMC-SNVBAGLBSA-N	301.364	0.620	0	40	DCAB	
C[C@@H](Cc1ccco1)NC(=O)NC1CCN(CC(N)=O)CC1	44914882	KDSDHETZBRTGDL-NSHDSACASA-N	308.382	0.460	0	40	DCAB	
CCCC(=O)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1	10662569	OCLYZNGHPCQEKF-UHFFFAOYSA-N	315.395	0.924	0	40	DCAB	
COCCNC(=O)NC(=O)CN1CCC[C@@H]1c1cc(C)on1	12988707	IJJOXLPJERFALP-GFCCVEGCSA-N	310.354	0.592	0	40	DCAB	
COc1ccc(C(=O)N2CCC(C(=O)NCCO)CC2)cc1	408974087	WZPYPZAOKXKYNX-UHFFFAOYSA-N	306.362	0.656	0	40	DCAB	
O=S(=O)(NCCc1cccc2cccnc12)N1CCOCC1	65417193	MXIKOYUYTZCNTA-UHFFFAOYSA-N	321.402	0.944	0	40	DCAB	
CN1CCN(CCNC(=O)/C=C/c2ccc3c(c2)CCO3)CC1	65588065	UPZQEBNYFOBEBS-HWKANZROSA-N	315.417	0.998	0	40	DCAB	
CN1CCO[C@H](CNCc2ccc(-n3cncn3)c(F)c2)C1	65611158	LWGFWDQXUTVTDT-CYBMUJFWSA-N	305.357	0.827	0	40	DCAB	
O=C(CCn1nnc2ccccc2c1=O)NCc1cccnc1	9061061	AUOXEXNTOKSNEJ-UHFFFAOYSA-N	309.329	0.893	0	40	DCAB	
CCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(NC(C)=O)cc1	7689584	PABNCAVMYITNFJ-VIFPVBQESA-N	313.379	0.448	0	40	DCAB	
Cc1noc(COC(=O)CN2C(=O)COc3ccccc32)n1	23382644	NAYZRWQXYWWLMU-UHFFFAOYSA-N	303.274	0.847	0	40	DCAB	
Cc1ccc(-n2cc(C(=O)N3CCC[C@H](C(N)=O)C3)nn2)cc1	72273617	RISRYYLUQPNFMD-LBPRGKRZSA-N	313.361	0.913	0	40	DCAB	
C[C@@H]1CN(S(=O)(=O)N2C[C@H]3CCCN3C[C@H]2C)CCO1	72298297	IXTNHTYQMNMXCV-JHJVBQTASA-N	303.428	0.120	0	40	DCAB	
CN1C[C@@H](NC(=O)N2CCC[C@@H](Cc3nccn3C)C2)CC1=O	95424943	LXMKEDLGRWSKNS-STQMWFEESA-N	319.409	0.615	0	40	DCAB	
CNC(=O)c1nnc2n1CC1(CC2)CCN(C(=O)C2CC2)CC1	306133592	MQIQDOMRBGAOBF-UHFFFAOYSA-N	317.393	0.603	0	40	DCAB	
CN1CC2(C1)CN(CCc1ccccc1)C[C@@H]1C[C@@H](O)CN12	514288577	CUSBLRXKFRNGED-DLBZAZTESA-N	301.434	0.664	0	40	DCAB	biogenic,in-vitro
CN(C)C(=O)[C@@H]1CCC2(CCN(C(=O)c3ccnnc3)CC2)O1	96061144	IOQCBZQXEUUCTB-ZDUSSCGKSA-N	318.377	0.719	0	40	DCAB	
COCC(=O)NCc1cc(=O)n2c(n1)CN(CC1CC1)CCC2	96197630	FOOCGGVNAOBMQD-UHFFFAOYSA-N	320.393	0.122	0	40	DCAB	
COCCn1c2c(ccc1=O)C[C@H](NC[C@@H]1CCOC1)CC2	96189681	OQALBXYGWDSOBY-DZGCQCFKSA-N	306.406	0.978	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)CCNCc2cc[nH]c2)C[C@@H](C)O1	96454138	VFVIVKGEYUUTHM-TXEJJXNPSA-N	301.412	0.543	0	40	DCAB	
Cc1cc(C(=O)N2CCc3c(CN(C)C)nn(C)c3C2)[nH]n1	96084159	SYDFRDDJKYYRJN-UHFFFAOYSA-N	302.382	0.712	0	40	DCAB	
COC[C@H]1CC2(CCN(C(C)=O)CC2)CN1CC(=O)N(C)C	96207706	OWLGCPHSSHGVRQ-CQSZACIVSA-N	311.426	0.424	0	40	DCAB	
Cn1c(=O)c2c(nc3n2CCN3Cc2ccco2)n(C)c1=O	96306676	PPWXDVCOMAFGRM-UHFFFAOYSA-N	301.306	0.047	0	40	DCAB	
Cc1ccc(N2CCO[C@H]3CN(S(=O)(=O)C4CC4)C[C@H]32)nn1	96054421	NCIPABGHXFCQDB-OLZOCXBDSA-N	324.406	0.167	0	40	DCAB	
Cc1ccc(N2C[C@@H](OCC(=O)N(C)C)[C@H]3OCCC[C@H]32)nn1	96100063	FUFGCJIOTXIGPP-IOASZLSFSA-N	320.393	0.626	0	40	DCAB	
CCS(=O)(=O)C[C@@]1(c2ccccc2F)OC[C@H](CO)O1	96531846	BCSFZYUDDUINKI-GXFFZTMASA-N	304.339	0.821	0	40	DCAB	
Cc1nc[nH]c1CN1CC[C@@](C)(O)[C@H](n2ccc(O)nc2=O)C1	257291805	QIQRCLBAHXBUNB-IUODEOHRSA-N	319.365	0.178	0	40	DCAB	
CC(=O)NCc1cnc([C@@H]2CCN(C(=O)c3cnco3)C2)[nH]1	257278626	OCYVNJQMXTZOEW-SNVBAGLBSA-N	303.322	0.664	0	40	DCAB	
CC(C)(C(=O)N1CCO[C@H](c2cnccn2)C1)n1cncn1	257215538	CQPYFRMDGHTOSH-LBPRGKRZSA-N	302.338	0.403	0	40	DCAB	
Cc1cncc([C@@H]2CCCN(C(=O)CN3C(=O)CNC3=O)C2)n1	257272225	NBNHYLBIXVBELD-LLVKDONJSA-N	317.349	0.043	0	40	DCAB	
CC(=O)N1CCC(C(=O)N2CCOC[C@H]2c2nc(C)c[nH]2)CC1	257227043	FNJRKHSSGJVJEL-AWEZNQCLSA-N	320.393	0.877	0	40	DCAB	
Cc1nc(CN2CCN(c3nccc(N(C)C)n3)CC2)no1	760994925	RTGMZSMDQPBCIP-UHFFFAOYSA-N	303.370	0.556	0	40	DCAB	
CCc1cnc(C(=O)N2CCC[C@]2(COC)CC(N)=O)nc1	585276263	FKLNQQWLRCRNAT-OAHLLOKOSA-N	306.366	0.536	0	40	DCAB	
CNC(=O)CN1CCC(NC(=O)[C@@]2(C)CC2(Cl)Cl)CC1	46448964	RMULPAOPXFMXML-GFCCVEGCSA-N	322.236	0.897	0	40	DCAB	
NC(=O)[C@H](CNC(=O)c1cccc[n+]1[O-])Cc1ccc(F)cc1	66051451	HTJJSUVIGWDICW-LBPRGKRZSA-N	317.320	0.533	0	40	DCAB	
OC[C@@]12COCCN1CCN(c1nccc(C(F)(F)F)n1)C2	1548525083	SASGAUVEQLYXNT-LBPRGKRZSA-N	318.299	0.379	0	40	DCAB	
Cn1c(N2CCN(S(=O)(=O)C3CC3)CC2)nc2cccnc21	1888853414	VYHXUKRIFZQBFC-UHFFFAOYSA-N	321.406	0.583	0	40	DCAB	
COc1cnc(N2CCC[C@H](C(=O)N3CCOCC3)C2)nc1	1889108474	QGTACVZDOOYBGX-LBPRGKRZSA-N	306.366	0.560	0	40	DCAB	
Cc1nn(C)cc1C(=O)N1CCO[C@]2(CCCCN(C)C2=O)C1	2037984654	IODSCXHRISGYFH-MRXNPFEDSA-N	320.393	0.582	0	40	DCAB	
O=S(=O)(c1cccnc1)N1CCN(CC(F)(F)F)CC1	38681923	MBUIBAAAAUDOMZ-UHFFFAOYSA-N	309.313	0.950	0	40	DCAB	
Cn1nnnc1SCC(=O)NCc1cc(-c2ccco2)on1	38754431	VXCHSTCGVMVDNU-UHFFFAOYSA-N	320.334	0.867	0	40	DCAB	
CC(C)Cn1c(NCCN(C)C)nc2c1c(=O)[nH]c(=O)n2C	119652	KSFOLWYVRPFYIJ-UHFFFAOYSA-N	308.386	0.053	0	40	DCAB	biogenic
CS(=O)(=O)Cc1cccc(C(=O)N[C@H]2CCCCNC2=O)c1	40521785	HHEUHISIJAOZCX-ZDUSSCGKSA-N	324.402	0.630	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=S)N[C@@H]2C[C@H]3CC[C@@H]2C3)CC1	1460493	SJVGEJSXUISJDM-QJPTWQEYSA-N	317.480	0.627	0	40	DCAB	
CC(C)CNC(=O)[C@H]1C[C@H]2CN(Cc3cnn(C)c3)C[C@H]1O2	107263452	MKHIYSZBYKGWRB-SOUVJXGZSA-N	306.410	0.782	0	40	DCAB	
Cn1ncc2c(N3CCC(N4CCNC4=O)CC3)ncnc21	52486927	OKHGWJWJHXSHQS-UHFFFAOYSA-N	301.354	0.357	0	40	DCAB	
Cn1c(=O)c2ccc(C(=O)Nc3ccccc3)nc2n(C)c1=O	29959734	HRSVWRQQNGIAQX-UHFFFAOYSA-N	310.313	0.885	0	40	DCAB	
CCS(=O)(=O)CC(=O)NCCN1CCc2sccc2C1	53270173	DRAVIPMRQATHEQ-UHFFFAOYSA-N	316.448	0.657	0	40	DCAB	
C[C@@H](Oc1ccc(-n2cnnn2)cc1)C(=O)NC[C@@H]1CCCO1	27976234	MQDMIERWMDNWEP-RISCZKNCSA-N	317.349	0.725	0	40	DCAB	
COc1cc(F)c(S(=O)(=O)NOCC(=O)O)cc1OC	70186283	VBJFLUVBMJQWCF-UHFFFAOYSA-N	309.271	0.137	0	40	DCAB	
O=C(O)[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)NCCn1cc(Cl)cn1	101633898	HFXHXQGIWDVJDK-NAKRPEOUSA-N	313.741	0.531	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1cc2ccccc2[nH]c1=O	12616137	FYFAKXGDYYMNPW-SNVBAGLBSA-N	306.343	0.445	0	40	DCAB	
O=C1OCC[C@@H]1N1CCCN(Cc2noc(C3CC3)n2)CC1	106929430	BLDZWLHCVCHROC-LBPRGKRZSA-N	306.366	0.770	0	40	DCAB	
COc1cccc(CCNC(=O)N2CC[C@@H](C(N)=O)C2)c1OC	56423303	CEUBKJBKKDDQLD-GFCCVEGCSA-N	321.377	0.763	0	40	DCAB	
CC(=O)N1CCC(NC(=O)NCc2cccnc2N(C)C)CC1	48154688	HYBYRYNYPVKKII-UHFFFAOYSA-N	319.409	0.958	0	40	DCAB	
CN1N=C(C(=O)Nc2ccc(N3CCOCC3)nc2)CCC1=O	26491154	VWFNOPLFBFRNTR-UHFFFAOYSA-N	317.349	0.465	0	40	DCAB	
CCCS(=O)(=O)NCC(=O)N1CCc2sccc2C1	58283111	FCQLKRXPJMDRNF-UHFFFAOYSA-N	302.421	0.962	0	40	DCAB	
Cc1cccc(CCNC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)c1	58202008	YSMJQZQGECLJSU-UHFFFAOYSA-N	315.373	0.972	0	40	DCAB	
CN(CC(N)=O)S(=O)(=O)c1ccccc1OC(F)(F)F	44936203	RASQQLVGICYMPH-UHFFFAOYSA-N	312.269	0.691	0	40	DCAB	
Cn1cnc(S(=O)(=O)N[C@H]2CCN3CCCC[C@H]23)c1Cl	37990619	BLQLLSFHFUGJSY-VHSXEESVSA-N	318.830	0.979	0	40	DCAB	
CC[C@H](Oc1ccccc1)C(=O)OCc1nc(N)nc(N)n1	12984090	DEXFXFJWGLQKPJ-JTQLQIEISA-N	303.322	0.937	0	40	DCAB	
COc1cc(NC(=O)C(=O)NCCCO)c(OC)cc1Cl	48602577	OZJDFPFZJGOVNH-UHFFFAOYSA-N	316.741	0.794	0	40	DCAB	
C[C@@H](CNC(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1CCCC1	65427600	YPTMYIIXMXQETA-NWDGAFQWSA-N	303.428	0.299	0	40	DCAB	
CNC(=O)c1cccc(NC(=O)CCC(=O)N2CCOCC2)c1	8704014	FUCACFWCSWHQKP-UHFFFAOYSA-N	319.361	0.624	0	40	DCAB	
CCCN1CNC(=S)N(N2CN(CCC)CNC2=S)C1	19899449	SQGQLVYFPILBTQ-UHFFFAOYSA-N	316.500	0.536	0	40	DCAB	
CCCn1nc(C(=O)N2CCC[C@H](n3cncn3)C2)ccc1=O	72272244	GXXVLZYDUCLWBT-LBPRGKRZSA-N	316.365	0.722	0	40	DCAB	
CCc1nc([C@@H]2CCCN2C(=O)[C@@H]2CCS(=O)(=O)C2)no1	72299273	ZDSKYNWEOITXLA-ZJUUUORDSA-N	313.379	0.730	0	40	DCAB	
O=C(NC[C@@]1(O)CCOC1)c1ccc(Br)cn1	97021464	ZDWOKXIGECKQIH-NSHDSACASA-N	301.140	0.725	0	40	DCAB	
CN(CCn1cccn1)C[C@@H]1CCCN(S(C)(=O)=O)C1	85796228	JBVFVXPGHIMDQF-ZDUSSCGKSA-N	300.428	0.487	0	40	DCAB	
COC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)CN(C)C2=O)c1C	9953507	FIMCYPGONPKLKI-UHFFFAOYSA-N	307.306	0.495	0	40	DCAB	
Cc1sc(-n2cnnn2)c(C(=O)NCCn2cccn2)c1C	524735153	ACRZUFAWOXKCHQ-UHFFFAOYSA-N	317.378	0.967	0	40	DCAB	
C[C@@H]1CN(C(=O)NCCc2ncn(C)n2)C[C@@]2(CCO[C@@H]2C)O1	556103103	ISZFZAFVODRZDB-LALPHHSUSA-N	323.397	0.336	0	40	DCAB	
Cc1cc(NC(=O)CCCN)n([C@H]2CCS(=O)(=O)C2)n1	72220458	IOPZFWZQWZRGEO-JTQLQIEISA-N	300.384	0.229	0	40	DCAB	
Cn1cc(CN2C[C@H]3OCC[C@H]3[C@@H](C(=O)N3CCCO3)C2)cn1	96065601	APHRITYXRGCUCA-SOUVJXGZSA-N	320.393	0.421	0	40	DCAB	
CN1CC(=O)N(c2ccccc2)C[C@@]12CCN(S(C)(=O)=O)C2	96230437	DMSMYANLPCDTQI-HNNXBMFYSA-N	323.418	0.369	0	40	DCAB	
CC(C)N1CCO[C@]2(COCCN(C(=O)c3cnccn3)C2)C1	96228949	GPESMQOGYNGOKF-MRXNPFEDSA-N	320.393	0.428	0	40	DCAB	
COCC(=O)NC[C@]12COC[C@H]1CN(Cc1ccc(C)o1)C2	96108394	CMVPENJAWDMRFN-CJNGLKHVSA-N	308.378	0.799	0	40	DCAB	
COc1cccc2[nH]c(C(=O)N3CCNC[C@@H]3C(N)=O)cc12	257295841	RADIOYJEGZAOAV-GFCCVEGCSA-N	302.334	0.076	0	40	DCAB	
CCn1cc(C(=O)N2CC[C@@](O)(CN3CCCC3)C2)c(C)n1	257295227	QXNAHXMAIRXNRW-MRXNPFEDSA-N	306.410	0.884	0	40	DCAB	
CC(=O)N1CCN(C(=O)CCc2ccccc2)[C@H](C(N)=O)C1	257231511	GHARJAXRWUKEGZ-AWEZNQCLSA-N	303.362	0.164	0	40	DCAB	
CNC(=O)C[C@@H]1OC(C)(C)C[C@]12CCCN2S(C)(=O)=O	585291702	RVEIDOVYHMWLLZ-GXFFZTMASA-N	304.412	0.484	0	40	DCAB	
CC(=O)N[C@@H]1CN(C(C)=O)C2(CCN(c3ncccn3)CC2)C1	585260817	IRZFEDGEAMMSQE-AWEZNQCLSA-N	317.393	0.573	0	40	DCAB	
C[C@H](CN1CCOCC1)NC(=O)c1ccc2c(c1)OCC(=O)N2	46885527	ZCRKRWORLXDBDW-LLVKDONJSA-N	319.361	0.468	0	40	DCAB	
O=C(O)CN1CCCC[C@H](NC(=O)C2(CF)CCC2)C1=O	1550344841	WTZRJINHZZKHEU-JTQLQIEISA-N	300.330	0.708	0	40	DCAB	
C[C@@H]1CN(Cc2nccn2C)CCN1c1ccc2nncn2n1	69459217	QKSMQGYRYIUDIZ-GFCCVEGCSA-N	312.381	0.569	0	40	DCAB	
O=C(Cn1ccnc1)N1CCc2nc3ccccc3c(=O)n2CC1	72347928	SNDGFAOYDZYMFT-UHFFFAOYSA-N	323.356	0.678	0	40	DCAB	
Cc1ccc(C)c(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1	13581991	NSEHQKKJDGFGGJ-UHFFFAOYSA-N	309.347	0.789	0	40	DCAB	
CN1CCN(CC(=O)N2CCN(C(=O)c3ccccc3)C2)CC1	19825720	SSJGETYSZBTRJS-UHFFFAOYSA-N	316.405	0.176	0	40	DCAB	
CN(C)c1nccc(N2CCN(c3nccn4nccc34)CC2)n1	1889134501	YSEOXIMJYCSLCL-UHFFFAOYSA-N	324.392	0.912	0	40	DCAB	
c1cnc(C[C@H]2COCCN(c3ncnc4[nH]cnc34)C2)cn1	2037843323	BGYPPFVOACAOEN-LLVKDONJSA-N	311.349	0.838	0	40	DCAB	
CNC(=O)[C@H]1C[C@@]2(CO1)CN(c1nc(C)cc(C)n1)CCO2	1565541640	KEHAWQDMPNHGBJ-DOMZBBRYSA-N	306.366	0.204	0	40	DCAB	
CS(=O)(=O)NC1CC2(CCN(C(=O)C3(F)CC3)CC2)C1	1565543993	WFEXIUPKDVEGTJ-UHFFFAOYSA-N	304.387	0.809	0	40	DCAB	
COc1cccc(CNC(=O)c2nc3[nH]c(C)cc(=O)n3n2)c1	101602064	RIEBRNIFERZTDN-UHFFFAOYSA-N	313.317	0.665	0	40	DCAB	
O=C(NCC1CC1)[C@@H]1CCCN(Cc2nnnn2C2CC2)C1	40540626	RMBYZOWSSCKWRH-GFCCVEGCSA-N	304.398	0.746	0	40	DCAB	
Cc1cc(N2CCOCC2)ccc1N[C@H](C)C(=O)NC(N)=O	40511802	ABJYPBTWBUXPHW-LLVKDONJSA-N	306.366	0.827	0	40	DCAB	
COCCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1cccnc1	45896173	MUFMLBXQUCEDCP-GFCCVEGCSA-N	316.321	0.547	0	40	DCAB	
CCOC(=O)[C@H]1CCCN(C(=O)c2c(C(=O)O)cnn2C)C1	20614724	GPYDDRLIUMWMNU-VIFPVBQESA-N	309.322	0.534	0	40	DCAB	
CCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(OC)c(OC)c1	7689814	YQQGOKSTLBYFHZ-VIFPVBQESA-N	316.379	0.507	0	40	DCAB	
O=C(Cn1c(=O)[nH]c2ccsc2c1=O)NCc1ccco1	423002	WBEQAMXZNVITAM-UHFFFAOYSA-N	305.315	0.661	0	40	DCAB	
O=C(OCCN1C(=O)c2ccccc2C1=O)N1CCOCC1	477376	AJTLANFIDVTOPV-UHFFFAOYSA-N	304.302	0.751	0	40	DCAB	
COc1ccc(S(=O)(=O)NCC(=O)N2CCCC2)cc1F	32923794	FGHAEENGFTXPHI-UHFFFAOYSA-N	316.354	0.735	0	40	DCAB	
O=CN1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1	9695018	DMJZPKLCGISTHM-UHFFFAOYSA-N	302.783	0.944	0	40	DCAB	
CCC(=O)NCCCNC(=O)c1nc2ccccc2c(=O)[nH]1	22471101	CSCWOCOBKWUVLA-UHFFFAOYSA-N	302.334	0.569	0	40	DCAB	
O=S1(=O)C[C@H](O)[C@@H](NC[C@H](c2ccccc2)N2CCCC2)C1	23248950	FZQXFCKUFDXIGB-XHSDSOJGSA-N	324.446	0.571	0	40	DCAB	
C[C@H](c1c(F)cccc1F)N1CCN(S(N)(=O)=O)CC1	71968824	JVOILLKDWVQQIG-SECBINFHSA-N	305.350	0.847	0	40	DCAB	
CN1CCN([C@@H]2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)CC1	100511212	QDQGTFOFWWKDEQ-CYBMUJFWSA-N	317.345	0.264	0	40	DCAB	
Cn1c(=O)c(Br)c(N)n(Cc2ccccc2)c1=O	3269821	WHDJJPOKWBKVKI-UHFFFAOYSA-N	310.151	0.940	0	40	DCAB	
O=C(Cn1c(-c2cnccn2)noc1=O)NCc1ccccc1	58290500	RRMGPXYFUKEYOI-UHFFFAOYSA-N	311.301	0.610	0	40	DCAB	
Cc1ccc2c(NC(=O)C(=O)NCc3cccnc3)n[nH]c2n1	13726181	GQGLEASRPAHIPA-UHFFFAOYSA-N	310.317	0.916	0	40	DCAB	
COCCn1cc(NC(=O)N[C@H](C)CN2CCOCC2)cn1	65418209	BJSQYHQEQBOLOX-GFCCVEGCSA-N	311.386	0.372	0	40	DCAB	
Cn1nnnc1SCC(=O)Nc1ccc(O)c(C(=O)O)c1	6525999	BJGXDWQUUHCWAQ-UHFFFAOYSA-N	309.307	0.345	0	40	DCAB	
COC[C@]1(C)NC(=O)N(CC(=O)N(C)Cc2ccccc2)C1=O	66084233	GLVFCLMVXBIAGB-INIZCTEOSA-N	319.361	0.602	0	40	DCAB	
CNC(=O)c1ccc(NC(=O)Nc2cnn(CCO)c2)cc1	69255466	RLLPRYDZBXEZSD-UHFFFAOYSA-N	303.322	0.879	0	40	DCAB	
C[C@](O)(CNS(=O)(=O)c1ccc(F)c(Cl)c1)C(=O)O	90276944	LIGXCSMHYVIVBD-JTQLQIEISA-N	311.718	0.593	0	40	DCAB	
CCNC(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O	9613626	MWFNGYVREANZKL-ZDUSSCGKSA-N	314.345	0.767	0	40	DCAB	
CCOCCN1CCN([C@@H](C)C(=O)NCC(F)(F)F)CC1	69844783	VFPCFBHBPLHMQV-NSHDSACASA-N	311.348	0.708	0	40	DCAB	
C[C@H](C(=O)N1CCc2sccc2C1)N1CCN(CCO)CC1	69924075	QYGQTEWVJOANBU-CYBMUJFWSA-N	323.462	0.631	0	40	DCAB	
O=C(NCCCc1nnc2ccccn12)c1ccc2nnnn2c1	96230913	RGDIDXJHLXRJON-UHFFFAOYSA-N	322.332	0.530	0	40	DCAB	
O=C1C[C@H](c2ccccc2)N(C(=O)[C@H]2COCCO2)CCN1	71821280	YHZOAKPEPATMTQ-ZIAGYGMSSA-N	304.346	0.492	0	40	DCAB	
O[C@H](CN1CCOCC1)Cn1nnc(-c2cccc(Cl)c2)n1	71810521	CQRBQPGBDUANSR-CYBMUJFWSA-N	323.784	0.687	0	40	DCAB	
CCCc1nn([C@@H]2CCCN(c3cnn(C)c3)C2=O)c(=O)o1	95416456	YEWMFOILBWLIFH-LLVKDONJSA-N	305.338	0.890	0	40	DCAB	
CNC(=O)[C@H]1CCC[C@H]1NC(=O)c1ccc(-n2ccnc2)nc1	95451868	KSJHMKIFSAIGHW-QWHCGFSZSA-N	313.361	0.912	0	40	DCAB	
CC[C@@H](CCNC(=O)[C@]1(O)CCSC1)N1CCCC1=O	95451721	VLRJDPYFYABDJO-FZMZJTMJSA-N	300.424	0.762	0	40	DCAB	
COCCCNC(=O)Cn1cc(C(=O)C(N)=O)c2ccccc21	408574085	UQXKQJCYQXBYAE-UHFFFAOYSA-N	317.345	0.462	0	40	DCAB	
Cc1cc(C(=O)Nc2cnn(C)c2)nc(N2CCOCC2)n1	71195484	PEFOHNQQAMPCHK-UHFFFAOYSA-N	302.338	0.607	0	40	DCAB	
O=C(Cn1nc(-n2cccn2)ccc1=O)Nc1nccs1	70655875	FNUXFCBYCCYDKT-UHFFFAOYSA-N	302.319	0.524	0	40	DCAB	
CN(C)[C@H](CNC(=O)C(=O)Nc1c[nH]ccc1=O)c1ccco1	44890890	PCGUNCWSEKNNSO-LLVKDONJSA-N	318.333	0.326	0	40	DCAB	
O=C(O)c1[nH]c(=O)n(Cc2ccco2)c(=O)c1CN1CCCC1	222656362	YBPSDHWIQAXOMO-UHFFFAOYSA-N	319.317	0.472	0	40	DCAB	
CC(C)(C)[C@@H](CO)NS(=O)(=O)c1cnn(CC(F)F)c1	195579966	FUDFFFSJRGEZFJ-SECBINFHSA-N	311.354	0.834	0	40	DCAB	
CC(=O)N1CC[C@H]2OCC[C@@]2(C(=O)NCCc2ccccn2)C1	96038829	SMIMXCHLQFMZIY-NVXWUHKLSA-N	317.389	0.768	0	40	DCAB	
CN(C)Cc1cnc2n1CCN(C(=O)c1ccnnc1)CC2	96196796	IIVFADOXNTYVGS-UHFFFAOYSA-N	300.366	0.433	0	40	DCAB	
CCS(=O)(=O)N1CCC2(CN(c3cc(OC)ncn3)C2)C1	96202682	UCNLLJYYIWUZIH-UHFFFAOYSA-N	312.395	0.347	0	40	DCAB	
CN(C)CCN1CCO[C@@H]2CCN(C(=O)c3cc[nH]n3)CC[C@H]21	247946951	BCMPYLDEQWLUQO-HUUCEWRRSA-N	321.425	0.277	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(C)=O)CCN(C(=O)c2sccc2C)C1	257228885	FVSDSDMPMKIIGU-GFCCVEGCSA-N	323.418	0.723	0	40	DCAB	
COC(=O)[C@]1(C)CN(C(=O)N[C@H]2CC[S@@](=O)C2)C[C@H]1C	252488104	IJMNFZZCBJMWCF-RWYULXOQSA-N	302.396	0.348	0	40	DCAB	
CCc1nnsc1C(=O)N1CC[C@H](O)[C@@H](NC(C)=O)CC1	257226763	FMAHQEBNKINBPZ-QWRGUYRKSA-N	312.395	0.202	0	40	DCAB	
CC(C)(N)C(=O)N1CCC[C@]2(CC1)Cc1c(N)nc(N)nc1O2	257299175	RPAHIXLXPYLHOR-HNNXBMFYSA-N	320.397	0.065	0	40	DCAB	
Cc1nc(O)cc([C@@H]2COCCN2C(=O)c2nccn2C)n1	257219944	DIYBTVVRZANRGS-NSHDSACASA-N	303.322	0.438	0	40	DCAB	
COc1cccc(CC(=O)N2CC(N3C(=O)CNC3=O)C2)c1	390825954	TUMFQWMBMFIHDP-UHFFFAOYSA-N	303.318	0.000	0	40	DCAB	
COCCNC(=O)c1cn2c(n1)[C@H](C)N(C(=O)[C@H]1C[C@@H]1C)CC2	585096187	AQUMPRSLRHWMIM-SRVKXCTJSA-N	320.393	0.819	0	40	DCAB	
COc1cccc(CNCC2(O)CCS(=O)(=O)CC2)c1F	669682618	PVNBVCMORDCOEY-UHFFFAOYSA-N	317.382	0.864	0	40	DCAB	
CN1C[C@@H](NC(=O)[C@@H]2CCS(=O)(=O)C2)Cc2ccccc21	585141748	XLIBKZGPWVFLPR-OLZOCXBDSA-N	308.403	0.598	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H]1CS(=O)(=O)c1ccccc1	96098319	GNQIPRBWBTZFHL-NSHDSACASA-N	303.405	0.884	0	40	DCAB	
O=C(c1cnc(O)[nH]1)N1CCC[C@H](Oc2ncc(F)cn2)C1	585340844	GXRXNIKPKVWJIH-VIFPVBQESA-N	307.285	0.728	0	40	DCAB	
Cc1nc2nc(N)nn2c(C)c1CC(=O)Nc1nccs1	14159338	OPEVAZNDQVIOHN-UHFFFAOYSA-N	303.351	0.961	0	40	DCAB	
N[C@H](CS[C@@H]1CC(=O)N(c2cccc(F)c2)C1=O)C(=O)O	16899871	ZOZJVPXVPDHDOS-NXEZZACHSA-N	312.322	0.603	0	40	DCAB	
CN(C)[C@H]1COC2(CCN(C(=O)CCS(C)(=O)=O)CC2)C1	1614934436	PHYYIUGMUMRVRR-GFCCVEGCSA-N	318.439	0.133	0	40	DCAB	
O=C(O)[C@@H](Cc1ccco1)[P@](=O)(O)CN1CCOCC1	4577689	SPKUJLPWHOKKTM-LLVKDONJSA-N	303.251	0.835	0	40	DCAB	
COC(=O)C1=NO[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12	100165764	BLARNBWXGUKFJQ-WCBMZHEXSA-N	308.677	0.757	0	40	DCAB	
C[C@H]1CN(C(=O)Cn2nc(-c3ccccc3)oc2=O)CCO1	40477912	SFDZNEGXRZJZSJ-NSHDSACASA-N	303.318	0.751	0	40	DCAB	
O=C(NC[C@@H]([C@@H]1CCOC1)N1CCOCC1)Nc1cccnc1	40490224	MRONVTYCXJVCEC-HIFRSBDPSA-N	320.393	0.940	0	40	DCAB	
CCOC(=O)n1nnc2c(C(=O)N3CCCC3)ncn2c1=S	1414464	OMWHNMFXOQNYSJ-UHFFFAOYSA-N	322.350	0.896	0	40	DCAB	
CCCNC(=O)[C@H](C)NC(=O)c1ccc(S(C)(=O)=O)cc1	7627943	FNRRKVKDXDHWIT-JTQLQIEISA-N	312.391	0.735	0	40	DCAB	
COC(=O)CN1C(=O)/C(=C/c2ccccc2O)N(C)C1=S	8091454	SHQSDIJSIYIAQD-YFHOEESVSA-N	306.343	0.965	0	40	DCAB	
O=C1NC2=C(C(=O)N(CCCO)C2)[C@@H](c2ccc(F)c(F)c2)N1	12144528	MOISGDYEDUQBCS-CYBMUJFWSA-N	323.299	0.797	0	40	DCAB	
Cn1nnnc1SCC(=O)N1CCN(c2ccccn2)CC1	19141851	MBSNESZTZKQZQE-UHFFFAOYSA-N	319.394	0.046	0	40	DCAB	
C[C@H](NC(=O)C1CCN(S(N)(=O)=O)CC1)c1ccccc1	24647675	YXBCPQWPHYWMAX-NSHDSACASA-N	311.407	0.779	0	40	DCAB	
Nc1nccnc1C(=O)NCc1cccnc1N1CCOCC1	31328665	ULJKHSJDOYFGMK-UHFFFAOYSA-N	314.349	0.220	0	40	DCAB	
CC(C)COCCC(=O)N1CCC[C@H](NS(C)(=O)=O)C1	32248515	XCUOUSCKYGLEID-LBPRGKRZSA-N	306.428	0.589	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)N2C[C@H](C)O[C@@H](C)C2)o1	32633729	AMPWKOXYPRUENI-IUCAKERBSA-N	302.352	0.437	0	40	DCAB	
COc1ncccc1CNC(=O)NC[C@@H](O)CN1CCCCC1	44954772	KEPYILNAHUYZIP-CQSZACIVSA-N	322.409	0.736	0	40	DCAB	
O=C1NCCCC[C@H]1NC(=O)[C@H]1CC(c2ccccc2)=NO1	56978688	ZJYSXWLUHRLNQB-TZMCWYRMSA-N	301.346	0.965	0	40	DCAB	
COCCNS(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C	57280261	ZFTVHVSRJGBOFY-UHFFFAOYSA-N	312.391	0.865	0	40	DCAB	
CCS(=O)(=O)CCNC(=O)c1cccnc1OCCOC	65495267	IXOSDBDJFMQZLR-UHFFFAOYSA-N	316.379	0.271	0	40	DCAB	
C[C@H]1CN(C(=O)CN(C)c2ncnc3[nH]cnc23)CC(C)(C)O1	65612000	NUCDQWNUHPVPNU-JTQLQIEISA-N	318.381	0.815	0	40	DCAB	
CNC(=O)COc1ccccc1CNC[C@@H]1CN(C)CCO1	65615078	XVRRQEGSWSERDF-CQSZACIVSA-N	307.394	0.232	0	40	DCAB	
CCOCCN1CCN(CC(=O)Nc2cc(C)nn2C)CC1	69627434	PWBMQJKIZZEMMD-UHFFFAOYSA-N	309.414	0.321	0	40	DCAB	
Cc1cc(=O)c(O)c(CN2CCN(c3ncccn3)CC2)o1	71282909	AJPQZMNDOQJPLG-UHFFFAOYSA-N	302.334	0.766	0	40	DCAB	
CN(Cc1nnc2ccccn12)c1ncc(S(N)(=O)=O)s1	71904157	QBAUBFLIGDESOV-UHFFFAOYSA-N	324.391	0.470	0	40	DCAB	
Cc1cc(NC(=O)CNC[C@H]2CCCN2c2cccnn2)on1	72276747	UWAUFPHPRDRBGV-GFCCVEGCSA-N	316.365	0.970	0	40	DCAB	
COc1ccc2nnc(CCCC(=O)NC[C@@H]3CCCO3)n2n1	72404261	MMNNRKFQHADNEZ-NSHDSACASA-N	319.365	0.751	0	40	DCAB	
Cc1n[nH]c([C@@H]2CN(C(=O)c3ccc(=O)n(C)c3)CCO2)n1	76044698	INWRUWJIXJAWNA-NSHDSACASA-N	303.322	0.026	0	40	DCAB	
CCn1nc(C(=O)N[C@@H]2CCCC[C@@H]2C(=O)NC)ccc1=O	89300109	SQRZSPGITVJNDE-WDEREUQCSA-N	306.366	0.298	0	40	DCAB	
CCN(C(=O)CCn1nc2ccccn2c1=O)[C@@H](C)COC	95394675	KCESWQOHSGHSKI-LBPRGKRZSA-N	306.366	0.770	0	40	DCAB	
CN1C[C@H](COC(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)CC1=O	95459250	PJOOWHIGGACNQQ-GPCCPHFNSA-N	312.391	0.462	0	40	DCAB	
COCc1ccccc1S(=O)(=O)N1CCC(C(N)=O)CC1	95466040	YNTDLXOFKZGBKU-UHFFFAOYSA-N	312.391	0.719	0	40	DCAB	
Cc1cc(O)cc(=O)n1CC(=O)NCc1nnc2ccccn12	96232383	BFUXSPRIBAYGTH-UHFFFAOYSA-N	313.317	0.221	0	40	DCAB	
CC(C)Cc1ncc(CN2CCN(S(N)(=O)=O)CC2)s1	96489591	JCYZORNNKNHWQR-UHFFFAOYSA-N	318.468	0.663	0	40	DCAB	
Cn1ccnc1CN1CCN(c2ncnc3c2cnn3C)CC1	97200729	OSDCSAYLRQDGSK-UHFFFAOYSA-N	312.381	0.419	0	40	DCAB	
C[C@H]1CN(C(=O)[C@H](C)N2CCC3(CC2)OCCO3)C[C@@H](C)O1	105719188	JITGPBPQYONKQN-MJBXVCDLSA-N	312.410	0.850	0	40	DCAB	
CS(=O)(=O)[C@H]1[C@@H](c2ccc(Br)cc2)[C@@]1(N)CN	218192960	VXDGQQJHJDKERH-VWYCJHECSA-N	319.224	0.616	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CN(Cc2ccoc2)Cc2cncn21	247502516	FXYSEJLJLCSZIP-CYBMUJFWSA-N	310.379	0.582	0	40	DCAB	
CN(C(=O)c1ccnnc1)[C@@H]1CCC[C@@H](N2CCCC2)[C@@H]1O	257201438	AHSFENANSZMVQR-RBSFLKMASA-N	304.394	0.926	0	40	DCAB	
CN(C)C(=O)[C@@H]1CN(C(=O)Cc2ccc(F)cc2)CCN1C	257219683	DHRGBPJRLTZSPM-AWEZNQCLSA-N	307.369	0.599	0	40	DCAB	
Cc1nc(O)cc([C@H]2CN(C(=O)CCn3ccnc3)CCO2)n1	257255573	KHZZERHHSBEONX-CYBMUJFWSA-N	317.349	0.677	0	40	DCAB	
O=c1cc(CCc2ccccc2)oc2c1[C@@H](O)[C@H](O)[C@H](O)[C@H]2O	299817448	CWMIROLCTHMEEO-FXUDXRNXSA-N	318.325	0.227	0	40	DCAB	biogenic,in-vitro
C[C@H]1CCC[C@@H](OCC(=O)NS(=O)(=O)c2ccnn2C)C1	408475621	GBXFBNGWZZYKJJ-WDEREUQCSA-N	315.395	0.820	0	40	DCAB	
CCn1nncc1CNS(=O)(=O)c1cccc(C(=O)O)c1C	530150333	VPGOBCYPBPRDIU-UHFFFAOYSA-N	324.362	0.783	0	40	DCAB	
COCc1nc(CNC(=O)[C@H]2CCc3nnnn3CC2)cs1	565088727	JXJXDWFRXRFEHI-VIFPVBQESA-N	322.394	0.545	0	40	DCAB	
COCCN1CCC[C@@]2(C1)CN(c1ccc(=O)n(C)c1)C2=O	585099708	ZABUAPXQWRXWAN-MRXNPFEDSA-N	305.378	0.461	0	40	DCAB	
CCc1cnc(C(=O)N2CCC[C@@](O)(CCC(=O)NC)C2)nc1	585279299	XTWKLBVVFZCKII-MRXNPFEDSA-N	320.393	0.532	0	40	DCAB	
Cn1ccc(=NC2(C(=O)NCc3ccco3)CCNCC2)[nH]1	2055746020	AJTNRVLPBLVGQV-UHFFFAOYSA-N	303.366	0.286	0	40	DCAB	
Cc1nc([C@H]2C[C@H]3CCN(C(=O)[C@@H]4CCOC4)C[C@H]3O2)n[nH]1	2055771990	PBLWAUXWKPQWOJ-FDYHWXHSSA-N	306.366	0.828	0	40	DCAB	
CS(=O)(=O)N1CC[C@]2(CCC[C@@H]2C(=O)N2CCCCO2)C1	108529057	IMFNASMYHDVNDP-TZMCWYRMSA-N	316.423	0.992	0	40	DCAB	
CSCC[C@@H](NS(=O)(=O)c1c(C)noc1C)C(=O)O	21817142	HLZPCBHBYMREEN-MRVPVSSYSA-N	308.381	0.776	0	40	DCAB	
CN1CC(=O)N(CN2CCN(c3ccc(F)cc3)CC2)C1=O	21841771	SDIPIJJFOKTGKH-UHFFFAOYSA-N	306.341	0.799	0	40	DCAB	
C[C@H](NC(=O)N1CCN(c2nccs2)CC1)c1nncn1C	46961831	OIMRKIRDPDNGMQ-JTQLQIEISA-N	321.410	0.864	0	40	DCAB	
O=C(O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)NCCCN1CCOCC1	100834538	FIWQFRKYOLVSGR-CRWXNKLISA-N	308.378	0.348	0	40	DCAB	
O=C(NC1CC1)[C@@H]1CCC[C@@H](NC(=O)[C@@]2(O)CCSC2)C1	108149970	WWMCJXZXVLLCIW-IXPVHAAZSA-N	312.435	0.808	0	40	DCAB	
COCCn1nc(C(=O)N[C@H](C)c2cccnc2)ccc1=O	44873549	ZOAAZJIJHVQQIZ-LLVKDONJSA-N	302.334	0.776	0	40	DCAB	
CNS(=O)(=O)c1cccc(C(=O)N(C)[C@@H](C)COC)c1	44973264	AZSCIVFVOWQPDN-JTQLQIEISA-N	300.380	0.702	0	40	DCAB	
C[C@@H]1COCCN1C(=O)Cc1nn(C)c(=O)c2ccccc12	44912625	ABNPCGWWXPXZNW-LLVKDONJSA-N	301.346	0.723	0	40	DCAB	
Cc1c(C(=O)NC[C@H]([C@H]2CCOC2)N2CCOCC2)cnn1C	44911380	BQAPPMPZAQYJIW-DZGCQCFKSA-N	322.409	0.196	0	40	DCAB	
CN(C)[C@@H](CNC(=O)N[C@@H]1CCCCNC1=O)c1ccco1	44966370	RFNZTACVRQWSSX-NEPJUHHUSA-N	308.382	0.850	0	40	DCAB	
CSC[C@@H](C(=O)O)N1C(=O)c2ccc(C(=O)O)cc2C1=O	3259298	LZMFDCBSTQPYAA-VIFPVBQESA-N	309.299	0.797	0	40	DCAB	
COC(=O)c1ccccc1NC(=O)COC(=O)C1=COCCO1	3239471	SFPGFOSGWHRGEE-UHFFFAOYSA-N	321.285	0.843	0	40	DCAB	
COc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@@H]1CCCO1	3357819	YSKUYXVYFPRVTG-VIFPVBQESA-N	314.363	0.251	0	40	DCAB	
CN(C)S(=O)(=O)CCCOn1nnc2ccc(Cl)cc21	69898889	JSGNJLJMHHQGDQ-UHFFFAOYSA-N	318.786	0.795	0	40	DCAB	
N=C(N)NC1=NC(=O)[C@H](CC(=O)Nc2cccc(F)c2)S1	13637716	JTONIXTVNNORNH-QMMMGPOBSA-N	309.326	0.635	0	40	DCAB	
Cc1ccc(N2C[C@@H](C(=O)OCC(=O)NC(N)=O)CC2=O)cc1	6081633	XRCGDVIQROFWFR-JTQLQIEISA-N	319.317	0.086	0	40	DCAB	
CC(=O)N[C@H](C(=O)N1CCN(c2ccccn2)CC1)C(C)C	5062500	ZUAUOQSGPRLCLS-HNNXBMFYSA-N	304.394	0.891	0	40	DCAB	
CN(C)C(C)(C)CNC(=O)N1CCC(NS(C)(=O)=O)CC1	65456812	TZQDCMQXBRPBBY-UHFFFAOYSA-N	320.459	0.050	0	40	DCAB	
C[C@@H](C(N)=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1	7493747	MEKJSRIMNMMPIG-LBPRGKRZSA-N	320.393	0.267	0	40	DCAB	
Cc1noc(C)c1Cn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C	7736149	SDIMNRQQPUNIRD-UHFFFAOYSA-N	323.740	0.740	0	40	DCAB	
CC(C)COC[C@H](C)NC(=O)NC[C@H]1CN(C)CCN1C	71897755	KGMCOPBFPGSCQL-KBPBESRZSA-N	300.447	0.593	0	40	DCAB	
CC(C)N1CCCN(C(=O)N[C@H](C)CS(C)(=O)=O)CC1	72682325	DANZEFUZEBCMQA-GFCCVEGCSA-N	305.444	0.545	0	40	DCAB	
COC(=O)C[C@@H](C)NC(=O)Cn1ncc(=O)c2ccccc21	72966280	JSMJGUPRSHDAMW-SNVBAGLBSA-N	303.318	0.464	0	40	DCAB	
CC[C@H](CO)NC(=O)c1nc(S(C)(=O)=O)n2ccccc12	95456311	ZDEXEIZTRVOVNN-SECBINFHSA-N	311.363	0.239	0	40	DCAB	
NC(=O)[C@@H]1CSCCN1S(=O)(=O)c1ccccc1F	95461748	PTDOYEUOMVGEDT-VIFPVBQESA-N	304.368	0.417	0	40	DCAB	
Cc1cccc2c(=O)n(CC(=O)NC[C@@H]3CCCN3C)cnc12	95955527	OQIQIVNTVQFURW-ZDUSSCGKSA-N	314.389	0.915	0	40	DCAB	
CC1(C)C[C@@H]1C(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCCC1	95972994	GQHBUUUWDXBCOG-UTUOFQBUSA-N	300.424	0.410	0	40	DCAB	
CCN1CCO[C@@H](CNCc2cnc(N3CCCC3)nc2)C1	75133686	JSMCZLQWOAJVGI-HNNXBMFYSA-N	305.426	0.887	0	40	DCAB	
CC(C)(C)OC(=O)NC[C@@H]1COC[C@H]1n1cc(C(=O)O)nn1	1535640424	HKJPZRCUFFJULR-PSASIEDQSA-N	312.326	0.689	0	40	DCAB	
CNC(=O)[C@H](C)NS(=O)(=O)c1cc(Cl)ccc1OC	38556544	OZGXNKLLOYBFGT-ZETCQYMHSA-N	306.771	0.761	0	40	DCAB	
O=S(=O)(NCCO)c1cc(Br)cnc1Cl	41044137	DOEVVDJIWFDNNQ-UHFFFAOYSA-N	315.576	0.768	0	40	DCAB	
O=C(O)/C=C\C(=O)Nc1ccc(NC(=O)/C=C\C(=O)O)cc1	31720456	OUMVYHHZWFPSFH-SFECMWDFSA-N	304.258	0.845	0	40	DCAB	
COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)N(C)C	223178274	FNNJIWBMMAILHA-UHFFFAOYSA-N	314.407	0.966	0	40	DCAB	
COCC(=O)N1CCC[C@]2(C[C@H](Nc3ccc(C)nn3)CO2)C1	96048485	PFUCIASRUFQWFJ-BBRMVZONSA-N	320.393	0.993	0	40	DCAB	
O=C(Cn1ccnc1)N[C@@H]1CCCC[C@@H](N2CCCC2)[C@@H]1O	257316304	VEZNSNRKODOMLN-IIAWOOMASA-N	306.410	0.767	0	40	DCAB	
CNC(=O)[C@H]1CN(C(=O)CCOc2ccccc2F)CCN1C	257247035	IXCKMZPMBFSCLC-CYBMUJFWSA-N	323.368	0.483	0	40	DCAB	
CC(C)N1CCN(C(=O)c2cccc(N(C)C)c2)[C@H](C(N)=O)C1	257260554	LDJJQWQLNVFZTQ-HNNXBMFYSA-N	318.421	0.773	0	40	DCAB	
C[C@@H]1CN(S(C)(=O)=O)[C@H](C)CN1CCOCC(F)F	252551766	UGSFSHPVKNYFKE-NXEZZACHSA-N	300.371	0.622	0	40	DCAB	
COc1cc(Cc2cnc(N)[n+]([O-])c2N)cc(OC)c1OC	256008524	WDZLEQOJJCXUSW-UHFFFAOYSA-N	306.322	0.496	0	40	DCAB	
CNc1nccnc1[C@@H]1CN(CC(=O)N2CCCCC2)CCO1	257338973	YZQXRCHKUDRWQF-ZDUSSCGKSA-N	319.409	0.904	0	40	DCAB	
O=C(N[C@@H]1CN(Cc2ccc(F)cc2F)C[C@H]1O)c1c[nH]cn1	257290063	QBLBBUSBDCFJAQ-ZIAGYGMSSA-N	322.315	0.663	0	40	DCAB	
CC(C)N1CCC(C(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)CC1	257306821	SWCCLPFRNJZQTL-HZPDHXFCSA-N	309.454	0.774	0	40	DCAB	
CN1CCN(NC(=O)c2ccc(OC[C@H]3CCCO3)nc2)CC1	253472568	NPXYQBLCABNWDO-CQSZACIVSA-N	320.393	0.532	0	40	DCAB	
CN(C)N([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1	575421589	JDBRDZMIHCJUEW-NSHDSACASA-N	318.420	0.341	0	40	DCAB	
Cc1cnn([C@@H](C)[C@@H](C)NCc2cc(=O)n(C)c(=O)n2C)c1	69489695	GWQRXPVLKMABBF-NEPJUHHUSA-N	305.382	0.328	0	40	DCAB	
COCC(=O)NN1C(=O)N[C@@](C)(CCc2ccccc2)C1=O	70891907	NRWCKKAOZZSUKE-HNNXBMFYSA-N	305.334	0.607	0	40	DCAB	
Cc1cncc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)n1	77303236	ZBULFWLJSYSQEV-UHFFFAOYSA-N	320.374	0.405	0	40	DCAB	in-vitro
O=C(C[C]1NCCC[C@@H]1O)Cn1cnc2ccccc2c1=O	1560406176	LOHBBRZELLPHQT-HNNXBMFYSA-N	300.338	0.632	0	40	DCAB	
Cn1c2c(ccc1=O)C[C@@H](NC(=O)Cn1ccccc1=O)CC2	1565549415	WRGOYQJGONIIOZ-ZDUSSCGKSA-N	313.357	0.221	0	40	DCAB	
CC(C)NC(=O)c1ncn2c1CC[C@@H](C(=O)N1CCOCC1)C2	2055713488	VXHUNYSQTDQCDN-GFCCVEGCSA-N	320.393	0.443	0	40	DCAB	
CNC(=O)[C@@]1(n2cccn2)CCCN(C(=O)c2ncccn2)C1	2055771472	APUCCWQJHDCJNI-OAHLLOKOSA-N	314.349	0.051	0	40	DCAB	
O=c1ccc(C2CC2)nn1CC1CCN([C@H]2COC[C@H]2O)CC1	585505344	PAVQVQSGRLDRRH-JKSUJKDBSA-N	319.405	0.592	0	40	DCAB	
Cc1[nH]n(-c2nc(=O)cc(-c3ccccc3)[nH]2)c(=O)c1CCO	100559583	OJRDJBUJACVYFQ-UHFFFAOYSA-N	312.329	0.759	0	40	DCAB	
Cn1cnnc1CNC(=O)COc1ccc2ccc(=O)oc2c1	40512098	UHQPWKBLHSBWPX-UHFFFAOYSA-N	314.301	0.617	0	40	DCAB	
CCOC(=O)N1CCC(NC(=O)C2=NN(C)C(=O)CC2)CC1	32200710	GXUJEARSIOFRRR-UHFFFAOYSA-N	310.354	0.332	0	40	DCAB	
Cc1cn2nc(N3CCC[C@@H]3C(=O)N3CCOCC3)sc2n1	51910071	VGAWVTMQYWUHPV-LLVKDONJSA-N	321.406	0.927	0	40	DCAB	
O=C1CN(CC(=O)Nc2ccc3c(c2)OC(F)(F)O3)CCN1	2649809	FUOPIAMSZKUUCV-UHFFFAOYSA-N	313.260	0.378	0	40	DCAB	
COC[C@@H](C)S(=O)(=O)NC[C@@H](C(C)C)N1CCOCC1	69699305	BBQOAYKTLMUJTJ-OLZOCXBDSA-N	308.444	0.298	0	40	DCAB	
Cc1nnc(NC(=O)Cn2nc3c(cc2=O)CCCC3)s1	61717949	JUXSAKBMFMPCSG-UHFFFAOYSA-N	305.363	0.921	0	40	DCAB	
O=C(Cn1nc2n(c1=O)CCCCC2)N1CCN(C2CC2)CC1	89819260	YMVPCVOALPFSKI-UHFFFAOYSA-N	319.409	0.078	0	40	DCAB	
O=C(OCC(=O)N1CCCC1=O)[C@H]1COc2ccccc2O1	3278863	IOBVONDFDWSTJR-GFCCVEGCSA-N	305.286	0.519	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCCO)cc1C(=O)NCC(C)C	408584478	QHNATJRRLYLVBI-UHFFFAOYSA-N	314.407	0.651	0	40	DCAB	
O=S(=O)(NCCCOC[C@@H]1CCCO1)N1CCCCC1	48234333	AFDPTYIPVAIBHY-ZDUSSCGKSA-N	306.428	0.892	0	40	DCAB	
O=C(NCc1nnc2n1CCCCC2)N[C@H]1CCCCNC1=O	89819334	MJETVQHVIBCSKU-NSHDSACASA-N	320.397	0.472	0	40	DCAB	
O=C(CN1CCO[C@@H](c2ccc(F)cc2)C1)N1CCNC1=O	13004232	ZINAVFUBFQRETI-CYBMUJFWSA-N	307.325	0.751	0	40	DCAB	
CN/C(=N/C[C@H]1CC[C@@H](C(=O)N(C)C)O1)NCc1ccco1	91517783	TVPXVOBLZAAPGU-OLZOCXBDSA-N	308.382	0.580	0	40	DCAB	
COc1ccc(NC(=O)CN(C)S(=O)(=O)N(C)C)cc1	27975313	JHPUZGFHGIAFBZ-UHFFFAOYSA-N	301.368	0.372	0	40	DCAB	
Cc1ccc(OCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1	5172947	XOMZMVXQHSOGIH-UHFFFAOYSA-N	314.345	0.821	0	40	DCAB	
Cc1ccsc1C(=O)OCC(=O)N[C@@H]1CCS(=O)(=O)C1	5110307	CIZGMBWKKXBBGN-SECBINFHSA-N	317.388	0.517	0	40	DCAB	
C[C@H](Cn1cccn1)NC(=O)NCC(C)(C)N1CCOCC1	65453117	SQPJBRKZCUWNDS-CYBMUJFWSA-N	309.414	0.682	0	40	DCAB	
Cn1c2c(c(=O)n(C)c1=O)[C@H]1c3cc(N)ccc3OC[C@@H]1CO2	6623960	KTIHGMHJGBNFNA-PRHODGIISA-N	315.329	0.199	0	40	DCAB	biogenic
Cn1cc(CNCCCN2C(=O)NC3(CCCC3)C2=O)cn1	15184590	FNQPGXWVXBTXRO-UHFFFAOYSA-N	305.382	0.764	0	40	DCAB	
COc1ccc(C(=O)NCC(=O)O[C@H](C)C(=O)NC2CC2)cc1	7678693	KXURJDMHKSQYGI-SNVBAGLBSA-N	320.345	0.635	0	40	DCAB	
COc1ccccc1C(=O)NN1C(=O)[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C1=O	18272584	DUDMCOLAOVMIEZ-RNJOBUHISA-N	314.297	0.278	0	40	DCAB	
CCN1CCN(C(=O)[C@H](C)N2CCc3cncnc3C2)CC1	71859661	XXZMGKMFSADUFL-ZDUSSCGKSA-N	303.410	0.387	0	40	DCAB	
CS(=O)(=O)c1ccc(OCCNC(=O)c2cnn[nH]2)cc1	71879563	IEWAFMYBTOCDIA-UHFFFAOYSA-N	310.335	0.017	0	40	DCAB	
O=C1NC(=O)[C@]2(CCN(C(=O)C[C@H]3CCc4ccccc43)C2)N1	72290741	LMYILKIKAJYZHT-SJKOYZFVSA-N	313.357	0.917	0	40	DCAB	
Cn1c(CN2CCO[C@@H](c3nccs3)C2)cc(=O)n(C)c1=O	97199804	QAUXCXOROKCIFA-LLVKDONJSA-N	322.390	0.114	0	40	DCAB	
Cc1noc(C)c1CC(=O)N1CCN(CC2CCNCC2)CC1	97229003	ITPIMBGXMZSBMK-UHFFFAOYSA-N	320.437	0.978	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)N1CCCC[C@@H]1c1cn[nH]c1	95452807	YBNVCADSSYOUMH-VXGBXAGGSA-N	312.395	0.833	0	40	DCAB	
Cc1cc([C@](C)(O)CNS(=O)(=O)c2cn(C)cn2)c(C)o1	89580382	LZLZYYWIVBMWDY-CYBMUJFWSA-N	313.379	0.816	0	40	DCAB	
CC(C)CNC(=O)CNC(=O)N1CCN(c2ncccn2)CC1	64630453	MKFNJFAIDQSIRP-UHFFFAOYSA-N	320.397	0.080	0	40	DCAB	
Cc1ccnc([C@]2(C)CCCN2C(=O)CN2CCOCC2)n1	72388521	MJNFWORXGBZISX-INIZCTEOSA-N	304.394	0.955	0	40	DCAB	
O=C(NCCN1CCOCC1)[C@@H]1CCC(=O)N1Cc1ccco1	72239618	LSDRXAUWFABLKP-AWEZNQCLSA-N	321.377	0.219	0	40	DCAB	
Cc1nn(Cc2cccc(S(=O)(=O)N(C)C)c2)c(=O)s1	192455335	GDTOEMHGYRBSGS-UHFFFAOYSA-N	313.404	0.912	0	40	DCAB	
CS(=O)(=O)NCc1noc2c1CN(C[C@@H]1CCOC1)CC2	96259748	AUCDDUOHFCGKJL-JTQLQIEISA-N	315.395	0.118	0	40	DCAB	
CC(C)C[C@@H](C(=O)NCC[S@@](C)=O)N1CCCCC1=O	96461582	RTGIDBSQHQEXHG-YUNKPMOVSA-N	302.440	0.908	0	40	DCAB	
OCCN1CCOC[C@]2(C[C@H](CNc3ccccn3)CO2)C1	96240674	WCVQPAPZPRKBSH-ZBFHGGJFSA-N	307.394	0.593	0	40	DCAB	
Cc1noc(C[C@H]2C[C@H]3CN(C(=O)c4ccncn4)C[C@H]3O2)n1	96219163	AYLJOCGHGLUMGE-DMDPSCGWSA-N	315.333	0.640	0	40	DCAB	
O=C(Nc1ccccc1)N1C[C@@H]2COCCN2C2(CNC2)C1	604381256	GLBIRIFWQURTQM-CQSZACIVSA-N	302.378	0.577	0	40	DCAB	biogenic,in-vitro
CC(=O)N1CC[C@H]2[C@H](C1)C[C@](C)(CO)N2Cc1cncn1C	257256346	KLAZRYXZLXEJDF-CWRNSKLLSA-N	306.410	0.614	0	40	DCAB	
CN(C[C@@]1(O)CCN(c2ccccn2)C1)C(=O)c1ccn(C)n1	257248329	JDDPOTPLNOOEDB-INIZCTEOSA-N	315.377	0.529	0	40	DCAB	
CN(C[C@@]1(O)CCN(c2ccccn2)C1)C(=O)Cn1ccnc1	257200543	ADSWVTWUXHFMNC-INIZCTEOSA-N	315.377	0.378	0	40	DCAB	
Cn1c(O)ncc(C(=O)N[C@@]2(C)CCCC[C@@H]2C(=O)O)c1=O	262880227	XQZKSHTVOJMLDO-OTYXRUKQSA-N	309.322	0.249	0	40	DCAB	
CN(CC(=O)N1CCC(C(=O)O)CC1)C(=O)[C@H]1CCCCO1	261966526	SUXFQCYYGVDMFX-GFCCVEGCSA-N	312.366	0.337	0	40	DCAB	
CC1(C)OCC2(CO1)CN(C(=O)c1cc3n(n1)CCCO3)C2	90626807	WUIORVPFFQMVFK-UHFFFAOYSA-N	307.350	0.891	0	40	DCAB	
CC(C)c1nnc(NC(=S)N[C@H]2CCS(=O)(=O)C2)s1	575420637	DAWROWOUIMVBLR-ZETCQYMHSA-N	320.465	1.135	0	40	DCAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)c2ccc3c(c2)OCO3)[C@@H]1O	585287388	ZTSNWBBYPXOCOP-HONMWMINSA-N	309.318	0.262	0	40	DCAB	
C[C@@H](NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1)c1cccnc1	44387784	XLTLVCOSGKYYCX-YPMHNXCESA-N	311.407	0.930	0	40	DCAB	
CC(C)c1noc(CN2CC[C@@H](N(C)S(C)(=O)=O)C2)n1	1888854127	XDUGYXFHJVWZHK-SNVBAGLBSA-N	302.400	0.659	0	40	DCAB	
C[C@H]1CCCN(S(=O)(=O)N2CCC(CC(N)=O)CC2)C1	48670952	BXTVMKDDWZSMMO-NSHDSACASA-N	303.428	0.551	0	40	DCAB	
CN1C(=O)COC[C@@H]2CCN(C(=O)CC3CCOCC3)C[C@@H]21	2037985528	MSQACXQSMZZQPY-KBPBESRZSA-N	310.394	0.509	0	40	DCAB	
CC1CC(C(=O)N2CC[C@@H]3CN(C)S(=O)(=O)[C@@H]3CC2)C1	1565549612	VZJNKNISHQXHOP-POOIEITISA-N	300.424	0.915	0	40	DCAB	
COc1ccc(OCC(=O)NC(=O)NC(C)(C)C)c(C(N)=O)c1	51970818	MQCAPLLONYFSKZ-UHFFFAOYSA-N	323.349	0.797	0	40	DCAB	
CCOC(=O)C1(C(=O)OCC)Oc2c(OC)cccc2[C@H]1O	542885	UTEBKOHNXIQNFD-GFCCVEGCSA-N	310.302	0.986	0	40	DCAB	
C[C@@H](Cn1cccn1)NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1	42502575	IDHXWDRUBMIVLQ-RYUDHWBXSA-N	314.411	0.059	0	40	DCAB	
NC(=O)[C@@H]1CCN(C(=O)[C@@H]2CCCN(c3ncccn3)C2)C1	106570494	GIVLSITXVLGBBE-VXGBXAGGSA-N	303.366	0.027	0	40	DCAB	
COc1ccccc1N1C(=O)C[C@H](SC[C@@H](N)C(=O)O)C1=O	100855931	FADSONIQLNPMBX-KCJUWKMLSA-N	324.358	0.472	0	40	DCAB	
C[C@@H]1CN(C(=O)CNc2cccc(S(C)(=O)=O)c2)CCO1	56395199	GVKNLUZVHWJGAC-LLVKDONJSA-N	312.391	0.749	0	40	DCAB	
CC[C@@H](C)c1ccccc1OCC(=O)NC(C(N)=O)C(N)=O	44020444	BACSUVMHARMGAG-SECBINFHSA-N	307.350	0.034	0	40	DCAB	
CCN(CC)CCNC(=O)[C@@H]1CC(=O)N(Cc2ccccn2)C1	47614684	YXLVIECQTSAREQ-CQSZACIVSA-N	318.421	0.888	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)N1CCC[C@H]1CN1CCCC1	58196429	UZFSGJNQBIHLLX-STQMWFEESA-N	315.439	0.443	0	40	DCAB	
CCNC(=O)NC(=O)Cn1nnc(-c2ccc(F)c(C)c2)n1	58210858	ZDDFEOWDEGDMMJ-UHFFFAOYSA-N	306.301	0.633	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)N[C@H](Cc1ccccc1)C(N)=O	58358187	RRSXRXKYYOYKHD-GFCCVEGCSA-N	323.374	0.666	0	40	DCAB	
CC(C)CNC(=O)NC(=O)CSc1nnc(C2CC2)n1N	3484331	YJLAIRNKILXOJD-UHFFFAOYSA-N	312.399	0.443	0	40	DCAB	
C[C@@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(N)=O	7977921	IZTMDCRUUZRUTJ-RXMQYKEDSA-N	306.727	0.018	0	40	DCAB	
CCOC(=O)C1=C(COC(=O)c2cccn2C)NC(=O)N[C@H]1C	4414941	XNXYYKUAGROHQV-VIFPVBQESA-N	321.333	0.700	0	40	DCAB	
Cc1nc2cc(=O)[nH]n2c(C)c1CC(=O)OCC(=O)NC1CC1	65562595	GWGJPZCWUDSGHY-UHFFFAOYSA-N	318.333	0.004	0	40	DCAB	
Cc1nnc2n1C[C@H](NC(=O)c1cnc3ccccn3c1=O)CC2	65575867	SUHOEGWIVUDWDH-LLVKDONJSA-N	324.344	0.339	0	40	DCAB	
O=c1oc2ccccc2n1CCCN1CCN(CCO)CC1	19368895	CCXDRDZXJGUIGM-UHFFFAOYSA-N	305.378	0.595	0	40	DCAB	
CC(=O)N1CCc2ccc(S(=O)(=O)N3CC[C@@H](N)C3)cc21	71100245	UCFDQEFDFDVNAW-GFCCVEGCSA-N	309.391	0.317	0	40	DCAB	
C[C@@H]1CCCN(S(=O)(=O)N2CC[S@@](=O)C(C)(C)C2)C1	96461883	JLFMOXVMVIMJGU-ZMZPIMSZSA-N	308.469	0.806	0	40	DCAB	
Cc1nsc(N2CCCN(CC(=O)N(C)C3CC3)CC2)n1	75968060	GVLAISWJBADDNF-UHFFFAOYSA-N	309.439	0.979	0	40	DCAB	
C[C@@H](C(=O)NC[C@@H]1CCCO1)N1CCn2c(nnc2C2CC2)C1	71880907	JXIGXFOXDHWMJS-AAEUAGOBSA-N	319.409	0.655	0	40	DCAB	
CCOC[C@H](O)CN1CCN(C(=O)COc2ccccc2)CC1	71881977	PDHNKVVHCLPNHD-OAHLLOKOSA-N	322.405	0.607	0	40	DCAB	
COC(=O)C[C@@H]1C(=O)N[C@@H](C)C(=O)N1Cc1ccc(C)c(F)c1	72233727	LOZHIVYYNSGJFX-GXFFZTMASA-N	322.336	0.913	0	40	DCAB	
COCCNC(=O)CNC(=O)c1ccc(Br)cc1	9949393	KEIGOMGESBMHGQ-UHFFFAOYSA-N	315.167	0.942	0	40	DCAB	
CC(=O)N1CCC2(C1)CN(C(=O)c1cc(O)nc(C3CC3)n1)C2	1019117498	VWARKCLSEOSUNQ-UHFFFAOYSA-N	316.361	0.754	0	40	DCAB	
CC(C)(C)CC(=O)NC[C@H]1OC[C@@H](NC2CCOCC2)[C@@H]1O	77263849	ASTQBFTWOJAJRP-NFAWXSAZSA-N	314.426	0.436	0	40	DCAB	biogenic,in-vitro
CCS(=O)(=O)N1C[C@H]2CCC[C@](O)(c3nccn3C)[C@@H]2C1	72343155	AHSFADNVQJLCJP-YRGRVCCFSA-N	313.423	0.689	0	40	DCAB	
Cc1cnc(N2C[C@@H]3CCN(CC(=O)N(C)C)C(=O)[C@H]3C2)nc1	96249059	YEKAYRDNSUFZDE-STQMWFEESA-N	317.393	0.158	0	40	DCAB	
CN(C)CCNC(=O)[C@H]1CC(=O)N(c2n[nH]c3ccccc23)C1	95475518	FXCWSWILZCBIJY-NSHDSACASA-N	315.377	0.594	0	40	DCAB	
CN1CCN([C@@H]2CC(=O)N(CCc3ccccc3)C2=O)CC1	95482812	NWOMSTPRGGWEKV-OAHLLOKOSA-N	301.390	0.604	0	40	DCAB	
Cn1ccc(C(=O)N2CC[C@H](c3[nH]ncc3S(C)(=O)=O)C2)n1	257217308	CYLDHWDQIURAOH-VIFPVBQESA-N	323.378	0.176	0	40	DCAB	
CCn1nc(C(C)C)cc1C(=O)N1C[C@@H]2NC(=O)CO[C@H]2C1	257323545	WKUGRIMSETXIGP-AAEUAGOBSA-N	306.366	0.366	0	40	DCAB	
COc1ccccc1C(=O)N1CCN(C)C[C@H]1C(=O)N(C)C	257336898	YQMNIYHBBIVYDT-ZDUSSCGKSA-N	305.378	0.540	0	40	DCAB	
CNC(=O)[C@@H]1CN(CCc2ccccc2)CCN1C(=O)COC	257214273	CLJARIQLVRORDZ-HNNXBMFYSA-N	319.405	0.134	0	40	DCAB	
CCCS(=O)(=O)N1CCn2cc(C(=O)N(C)C)nc2[C@H]1C	585096227	BOPDJOOGASIITP-SNVBAGLBSA-N	314.411	0.701	0	40	DCAB	
CNC(=O)C[C@@]1(COC)CCCN1C(=O)c1ccc(C)nn1	585276256	FGWABUHYAUDJOI-OAHLLOKOSA-N	306.366	0.542	0	40	DCAB	
CO[C@@H]1COC[C@@H](CNC(=O)c2cn3c(C)cccc3n2)[C@@H]1O	585286252	VYHOFOCFZBDNGL-KYOSRNDESA-N	319.361	0.395	0	40	DCAB	
CC(=O)N1CCC[C@]1(CO)CC(=O)N(C)CCc1ccccn1	585280653	MTUFJQMKPHNSKD-QGZVFWFLSA-N	319.405	0.846	0	40	DCAB	
COCCCNC(=O)COc1cc(Cl)ccc1C(N)=O	49462354	KXIXUXLVQKKVHH-UHFFFAOYSA-N	300.742	0.970	0	40	DCAB	
CCn1nnc2c(N3CCN(C(=O)C4CC4)CC3)ncnc21	13532979	RVRXEOBNNVIEBG-UHFFFAOYSA-N	301.354	0.300	0	40	DCAB	
Cn1cnc2c(N3CCN(c4ncncc4F)CC3)ncnc21	1888888339	TYBKUPQKEYTZRM-UHFFFAOYSA-N	314.328	0.619	0	40	DCAB	
COc1cc(C(=O)N[C@H]2CCCCNC2=O)cc2c1OCCO2	40521585	PAWVZHAGRXGLRX-NSHDSACASA-N	320.345	0.865	0	40	DCAB	
COC(=O)[C@@H](C)NC(=O)c1ccc(S(=O)(=O)C(F)F)cc1	8277325	FPRFKZFXVDBLPR-SSDOTTSWSA-N	321.301	0.974	0	40	DCAB	
CC(=O)NCC(=O)N1CC[C@@H]2[C@@H]1CC(=O)N2c1ccsc1	107198684	SYABYVQCWZXCKS-NEPJUHHUSA-N	307.375	0.590	0	40	DCAB	
O=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1ncccc1O	9220556	RPMMMEYHEARINO-UHFFFAOYSA-N	315.285	0.884	0	40	DCAB	
CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)/N=c1\[nH]cn[nH]1	23142348	APEQDOVEGBLLMX-NSHDSACASA-N	305.313	0.759	0	40	DCAB	
Cc1cnc(C(=O)N2CCCN(Cc3cnn(C)c3)CC2)cn1	105826016	LUKRAICBTVONBU-UHFFFAOYSA-N	314.393	0.867	0	40	DCAB	
CC(=O)NCCNC(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2)C1	22755759	XDYYUGUSSBYZOW-CYBMUJFWSA-N	303.362	0.600	0	40	DCAB	
COCCN(CC(N)=O)S(=O)(=O)c1cc(C)ccc1C	58190858	GWPQPXLFFZMKNZ-UHFFFAOYSA-N	300.380	0.426	0	40	DCAB	
NS(=O)(=O)c1cnc(N2CC[C@@H](N3CCCC3)C2)s1	58306284	LQAXWWQTRDMUGX-SECBINFHSA-N	302.425	0.465	0	40	DCAB	
CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCn1cncn1	12615971	ORFSRIAEPRHMHQ-UHFFFAOYSA-N	312.333	0.563	0	40	DCAB	
CCN(CC)[C@@H](C)CNC(=O)COc1ccc(CC(N)=O)cc1	69743270	OTOXWTLOBNWFEL-ZDUSSCGKSA-N	321.421	0.940	0	40	DCAB	
COC(=O)c1sccc1NC(=O)C(=O)NCCCN(C)C	13723124	FKUFRSWXLWDXKE-UHFFFAOYSA-N	313.379	0.541	0	40	DCAB	
COc1ccc(NC(=O)c2ccccn2)cc1S(N)(=O)=O	6754343	ZVLIXTBQXFTZLF-UHFFFAOYSA-N	307.331	0.990	0	40	DCAB	
CNC(=O)CNC(=O)c1ccc(CNC(=O)NC(C)C)cc1	8241401	BAAFKEOHOUGKOY-UHFFFAOYSA-N	306.366	0.370	0	40	DCAB	
CNC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)N[C@H](C)C2)cc1	70076741	RBLGUFOCTZKCGE-PHIMTYICSA-N	311.407	0.417	0	40	DCAB	
Cc1cc(C)n(C2CN(C[C@H](O)CN3C[C@H](C)O[C@H](C)C3)C2)n1	71880795	WFRDOKNUESYDPS-HLLBOEOZSA-N	322.453	0.827	0	40	DCAB	
Cc1cnn(C[C@@H]2CCCN2C(=O)[C@@H](C)N2CCOCC2)c1	71869968	OAUYRAHDQHKPNP-CABCVRRESA-N	306.410	0.903	0	40	DCAB	
CN(C)c1ccc(C(=O)N2CCN(CC(C)(C)O)CC2)nn1	71882232	NNMKROIJTIJFNL-UHFFFAOYSA-N	307.398	0.071	0	40	DCAB	
COc1ccc(OC)c([C@@H](O)CN2CCN(C[C@@H](C)O)CC2)c1	71877153	ZYSORTXSVMNVFV-CJNGLKHVSA-N	324.421	0.736	0	40	DCAB	
Cc1ccc(N2CCCN(C(=O)c3ccc(=O)[nH]c3)CC2)nn1	72279590	ILKKCVVCNOCVJF-UHFFFAOYSA-N	313.361	0.826	0	40	DCAB	
CC1(C)Cc2cccc(OCCNC(=O)[C@@H]3CNC(=O)N3)c2O1	89919708	JKDYCAZQYABOIY-NSHDSACASA-N	319.361	0.577	0	40	DCAB	
CCC(CC)(CCO)CNC(=O)CCSc1nnnn1C	89943017	DLQVATMVGUUYNO-UHFFFAOYSA-N	315.443	0.997	0	40	DCAB	
CN(C)[C@@H](CNC(=O)Nc1nccn(C)c1=O)c1ccco1	97234877	LVGRMKHTIQBVJI-JTQLQIEISA-N	305.338	0.798	0	40	DCAB	
CC(=O)N1CCCN([C@H]2CN(Cc3nccn3C)C[C@@H]2C)CC1	78896245	FGNAURCBEZQFSG-HOCLYGCPSA-N	319.453	0.795	0	40	DCAB	
C[C@@H]1C(=O)NCCN1S(=O)(=O)N1CCC[C@@H]1c1ccco1	78880822	YNJFTEREKVHYTM-GHMZBOCLSA-N	313.379	0.482	0	40	DCAB	
NC(=O)N1CCN(c2ccc(S(=O)(=O)C(F)F)cc2)CC1	95997020	LMPWPGKPZQADLF-UHFFFAOYSA-N	319.333	0.884	0	40	DCAB	
CN(C)CCN(Cc1ccco1)C(=O)N[C@@H]1CCN(C)C1=O	89374997	NYPFKHMKVRAUHF-CYBMUJFWSA-N	308.382	0.584	0	40	DCAB	
NC(=O)C[C@H](NCc1cnc(-c2ccccc2)nc1)C(=O)O	218764851	IDXJLXUDKFQZDT-LBPRGKRZSA-N	300.318	0.562	0	40	DCAB	
CNC(=O)c1cn[nH]c1[C@H]1CCCN1C(=O)c1cnccn1	72388622	ALPBJBCJRLIMFB-LLVKDONJSA-N	300.322	0.537	0	40	DCAB	
CCN(CC(=O)N[C@@H](C)COC)S(=O)(=O)c1ccccc1	39986009	ZHHVEUXFHGUJFG-LBPRGKRZSA-N	314.407	0.848	0	40	DCAB	
CC(=O)N1CCN(c2cc([C@@H]3COCCN3)nc(C)n2)CC1	72366307	GKIOCLPBVMSHLK-AWEZNQCLSA-N	305.382	0.114	0	40	DCAB	
O=C(Cn1cccn1)N1CC(c2nc(-c3ncccn3)no2)C1	49483024	CVSBWEGTOQOZEK-UHFFFAOYSA-N	311.305	0.349	0	40	DCAB	
Cc1c(S(=O)(=O)N2CC3(CCC3)[C@H]3COC[C@@H]32)cnn1C	568847171	NSMMMULRAKSVKA-RYUDHWBXSA-N	311.407	0.918	0	40	DCAB	
CCS(=O)(=O)NCCn1c(-c2cccs2)noc1=O	96494616	QYVVEVUVMOSEOX-UHFFFAOYSA-N	303.365	0.504	0	40	DCAB	
COC(=O)CCC(=O)N1C[C@H]2CN(Cc3ccc[nH]3)C[C@@H]2C1	96080932	KQCLUGXKMPZQQX-CHWSQXEVSA-N	305.378	0.858	0	40	DCAB	
O=C([C@H]1COC[C@H]2CN(C3CCOCC3)C[C@H]21)N1CCCCO1	96065255	ROXOMTOWCWBGKY-BMFZPTHFSA-N	324.421	0.914	0	40	DCAB	
Cc1c[nH]c([C@H]2COCCN2C(=O)c2cc(O)nc(O)n2)n1	257308352	TWKTYAMSZCINFI-SECBINFHSA-N	305.294	0.133	0	40	DCAB	
O=C(Cc1cccnc1)N[C@@H]1CCN(c2ccc3nncn3n2)C1	390832271	YHXPGMBAUSORAQ-CYBMUJFWSA-N	323.360	0.457	0	40	DCAB	
Cc1nnc(NC[C@@H]2CCCC[C@@H]2NS(C)(=O)=O)s1	578460531	QKEIYQIMTPRBSF-UWVGGRQHSA-N	304.441	1.366	0	40	DCAB	
COC[C@]1(CC(N)=O)CCCN1C(=O)c1nn(C)c2c1CCC2	585278193	MXPFFLWHUAYLJF-MRXNPFEDSA-N	320.393	0.405	0	40	DCAB	
CN(C(=O)c1ccc2ccccc2n1)[C@@H]1CC[C@@H](C(N)=O)[C@@H]1O	585280559	KLBXHMRNNNJHBI-DFBGVHRSSA-N	313.357	0.932	0	40	DCAB	
Cc1cc(NC(=O)NCC(C)(C)N2CCN(C)CC2)n(C)n1	43434045	JKTGOYYATRHZFR-UHFFFAOYSA-N	308.430	0.876	0	40	DCAB	
O=C(N[C@@H]1C[C@H](O)[C@H](CO)C1)[C@H]1CC(=O)N(c2ccccc2)C1	107287011	OOKPCJYMMATMRP-ABHRYQDASA-N	318.373	0.288	0	40	DCAB	
CN1C[C@@H](C(=O)N2CCC[C@@H](Oc3cnccn3)C2)CC1=O	225475519	VEASELGWAUQJGP-NWDGAFQWSA-N	304.350	0.325	0	40	DCAB	
CCOc1nn(CC)cc1-c1nnc(SCC(N)=O)n1C	12422681	ULQXPOHRGFFSIL-UHFFFAOYSA-N	310.383	0.675	0	40	DCAB	
COc1ccccc1OCC(=O)NC1CN(c2cnccn2)C1	1888863772	MSLMQCHQFHUDIK-UHFFFAOYSA-N	314.345	0.869	0	40	DCAB	
Cc1noc([C@]2(C)CN(c3ncnc4[nH]cnc34)CCO2)n1	2037844552	XAQUGMQHUWWJAX-ZDUSSCGKSA-N	301.310	0.796	0	40	DCAB	
CC1(C)C[C@H]1C(=O)N1C[C@@H]2OCCN(c3ncccn3)[C@H]2C1	2056225437	WNNOPPYOROILCZ-AVGNSLFASA-N	302.378	0.939	0	40	DCAB	
CN(C)c1ccc(N2CCN(CC3(O)CCCC3)CC2)nn1	2087122231	WHNYGGVVGOLEFN-UHFFFAOYSA-N	305.426	0.970	0	40	DCAB	
CCNS(=O)(=O)CCNC(=O)c1ccc2c(c1)OCO2	4941044	SEKWJMYXSCBDSJ-UHFFFAOYSA-N	300.336	0.084	0	40	DCAB	
COc1ccnc(N2CCN(Cc3cnn(C)c3)[C@@H](C)C2)n1	2298031340	RTLRIVMQTAGINU-LBPRGKRZSA-N	302.382	0.929	0	40	DCAB	
C[C@H](C1CC1)N(C)CC(=O)N1C[C@@H](C(N)=O)Oc2ccccc21	30971241	NIUZIWCOHFOZQB-ABAIWWIYSA-N	317.389	0.996	0	40	DCAB	
CCCc1nc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)cs1	40489907	CLMJFTGLGWUZOS-UHFFFAOYSA-N	319.390	0.891	0	40	DCAB	
CNS(=O)(=O)c1ccc(CCC(=O)Nc2cn[nH]c2)cc1	40512168	AXZNBSZRVDVFAR-UHFFFAOYSA-N	308.363	0.889	0	40	DCAB	
C[C@@H]1CN(CCOc2ccc(S(N)(=O)=O)cc2)[C@H](C)CO1	40501498	VXAHUUUEDGPKPC-VXGBXAGGSA-N	314.407	0.822	0	40	DCAB	
COc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)cc1	1091401	VWDAZLKDVVACHR-NFFDBFGFSA-N	301.298	0.501	0	40	DCAB	
COC(=O)C(=O)[C@@H](CC(=O)Nc1ccc(C)cc1)C(=O)OC	6487204	CSUTXOGXZHIYAN-LLVKDONJSA-N	307.302	0.855	0	40	DCAB	
CCn1c(S[C@@H](C)C(C)=O)nc2c1c(=O)n(C)c(=O)n2C	351122	NMJQRXAWPUPDGX-QMMMGPOBSA-N	310.379	0.523	0	40	DCAB	
O=C1c2ccccc2C(=O)N1CCn1nc2ccccn2c1=O	32777014	BACKOCHOHWSVQZ-UHFFFAOYSA-N	308.297	0.792	0	40	DCAB	
C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCCO	8218569	GFXCKLCYLXGHKB-QMMMGPOBSA-N	306.771	0.115	0	40	DCAB	
O=C(CCn1c(=O)oc2ccccc21)NCCN1CCOCC1	21601420	HEJYDCLMVPYVQC-UHFFFAOYSA-N	319.361	0.433	0	40	DCAB	
Cn1nc(CC(=O)NC[C@H]2CCOC2)c2ccccc2c1=O	41373582	PLHJNFXIOFGQKV-LLVKDONJSA-N	301.346	0.629	0	40	DCAB	
O=C(Cn1nc(O)c2ccccc2c1=O)NC[C@H]1CCOC1	41379597	KNLNUFATKZFDPV-SNVBAGLBSA-N	303.318	0.255	0	40	DCAB	
O=C([C@@H]1CC(=O)N(C2CC2)C1)N1CCN(Cc2ccco2)CC1	41843169	OIVQHALBOVYDTE-CYBMUJFWSA-N	317.389	0.935	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)NCCc2cccnc2)cc1	23875239	SHQBPBBDJQDWBB-UHFFFAOYSA-N	319.386	0.962	0	40	DCAB	
CS(=O)(=O)N1CCC[C@]2(C[C@@H](Nc3ncccn3)CO2)C1	107730947	ZSFCLPJQJQLJMZ-YPMHNXCESA-N	312.395	0.472	0	40	DCAB	
Cc1nn(C)c2ncc(C(=O)NC[C@@H](C)N3CCOCC3)cc12	25147662	ONSIDAYVSJRAPQ-LLVKDONJSA-N	317.393	0.727	0	40	DCAB	
Cc1cc(NC(=O)CSCC(=O)Nc2c[nH]ccc2=O)no1	47930075	YLZMATXIIIJSSF-UHFFFAOYSA-N	322.346	0.982	0	40	DCAB	
Cc1nnsc1C(=O)NCCn1ncc2c1c(C)nn2C	57279815	GBJIEUWDBJJBBK-UHFFFAOYSA-N	305.367	0.668	0	40	DCAB	
Cc1cc(NC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)n(C)n1	48235930	FLOXJMHCXHWLMD-UHFFFAOYSA-N	321.362	0.165	0	40	DCAB	
O=C(O)[C@H](Cc1cnc[nH]1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O	13787869	MMZUYMRACDCOMP-KLGYTOIYSA-N	301.302	0.213	0	40	DCAB	
O=C(CC1CCCC1)N1CCN(CC(=O)N2CCNC2=O)CC1	65553684	WFVJJRDAFFDEAH-UHFFFAOYSA-N	322.409	0.263	0	40	DCAB	
CC(C)[C@@H](NC(=O)c1ccco1)C(=O)NC[C@@H]1CN(C)CCO1	65516808	LOUDNTMDTKBLHW-TZMCWYRMSA-N	323.393	0.481	0	40	DCAB	
CCNS(=O)(=O)[C@@H]1CCN(C(=O)c2cccc3cn[nH]c23)C1	92771384	PCEABROHMYMVSM-LLVKDONJSA-N	322.390	0.717	0	40	DCAB	
COc1ccc(C)cc1NCC(=O)N[C@H]1CCS(=O)(=O)C1	9339066	XKGIVJYEGCUWKV-NSHDSACASA-N	312.391	0.719	0	40	DCAB	
CN(C)S(=O)(=O)c1cccc(C(=O)O[C@@H]2CCOC2=O)c1	7655359	UYHAAMVUZMTHQC-LLVKDONJSA-N	313.331	0.409	0	40	DCAB	
COc1ccc(S(=O)(=O)N[C@H]2CCCNC2)cc1OC	71397383	WPVJDDMLRQYTPE-JTQLQIEISA-N	300.380	0.734	0	40	DCAB	
CNC(=O)c1ccc(NC(=O)CCC(=O)N2CCOCC2)cc1	8033743	LLCYKAJCXXLVRC-UHFFFAOYSA-N	319.361	0.624	0	40	DCAB	
C[C@@H](NC(=O)CC1CCCCC1)C(=O)NCC(=O)NC1CC1	69349535	AETHURCDSPETNW-LLVKDONJSA-N	309.410	0.856	0	40	DCAB	
O=C(CN1C(=O)NC2(CCCCC2)C1=O)NC[C@H]1CCCO1	9835231	UECGOCLUTDOUBT-LLVKDONJSA-N	309.366	0.536	0	40	DCAB	
CNC(=O)NC(=O)CN[C@@H](C)c1ccc(-n2cccn2)cc1	97033603	APVBGNQMMZHXDQ-NSHDSACASA-N	301.350	0.979	0	40	DCAB	
C[C@@H]1C[C@H](N2CCO[C@H](CN(C)c3cccnn3)C2)C(=O)O1	84685966	BGVGPZDSRHINJI-UPJWGTAASA-N	306.366	0.318	0	40	DCAB	
CCN(CC)c1ccc(CNC(=O)C[C@H]2NC(=O)NC2=O)cn1	97756296	ZUNVCBYIPOTOJO-LLVKDONJSA-N	319.365	0.142	0	40	DCAB	
O=C(CCC1CCC1)N1CCN(C(=O)c2c[nH]c(=O)[nH]2)CC1	95407938	MPUNFMGYXRRWOQ-UHFFFAOYSA-N	306.366	0.568	0	40	DCAB	
CCS(=O)(=O)N[C@@H]1CCCN(Cc2ccn(C)c(=O)c2)C1	95956242	GZZVUMGAWWAOAJ-CYBMUJFWSA-N	313.423	0.289	0	40	DCAB	
CCOC(=O)C1=C(C)N=C(NN)N[C@H]1c1ccc2c(c1)OCO2	408731293	LOGYUJCZRIGKJC-ZDUSSCGKSA-N	318.333	0.716	0	40	DCAB	
O=C(Cc1csc(N2CCNC2=O)n1)NCC(F)(F)F	32930987	DSONRHJVFGYTTM-UHFFFAOYSA-N	308.285	0.894	0	40	DCAB	
Cc1cc(N(C)C)nc(NCCNC(=O)c2cnccn2)n1	49372169	MQIRQHUPWWJYLW-UHFFFAOYSA-N	301.354	0.483	0	40	DCAB	
Cc1nnc2c3ccccc3c(NC[C@@](C)(O)C(=O)O)nn12	568516985	VRKBCYDLKQGHLA-CQSZACIVSA-N	301.306	0.833	0	40	DCAB	
COc1ccc(OC)c(NC(=O)CNC(=O)c2ccn(C)n2)c1	96192632	SKABZQVFRURFLE-UHFFFAOYSA-N	318.333	0.806	0	40	DCAB	
CCOC(=O)Cn1c(=O)cc(C)n(-c2ccccc2OC)c1=O	98063767	UXLAKVBVQKOQDI-UHFFFAOYSA-N	318.329	0.879	0	40	DCAB	
Cc1cnc(C(=O)N2CC[C@H](O)[C@@H]2Cc2cnn(C)c2)cn1	96200575	OICVHONVGFGNHG-KBPBESRZSA-N	301.350	0.337	0	40	DCAB	
Cc1cnc(N2CCC3(CN(C(=O)c4cnn(C)c4)C3)C2)nc1	96070940	MYXZNDYUBCDASK-UHFFFAOYSA-N	312.377	0.871	0	40	DCAB	
Cc1ccc(C(=O)N2CC[C@](O)(CN3CCOCC3)C2)cc1	257275037	NNRKSEMVZOKRRR-KRWDZBQOSA-N	304.390	0.904	0	40	DCAB	
CC(=O)NCC(=O)N1CCN(C(C)=O)[C@@H](c2ccccc2)C1	257287065	POIKENZHQRAGAD-OAHLLOKOSA-N	303.362	0.555	0	40	DCAB	
NC(=O)[C@@H]1CCN(C(=O)CN2C(=O)CSc3ccccc32)C1	41128209	XIIAUVJFJWYUFY-SNVBAGLBSA-N	319.386	0.459	0	40	DCAB	
NS(=O)(=O)C[C@H]1CCCN(C(=O)CCCn2cccc2)C1	252494731	OCWZJFPAMGTJPI-ZDUSSCGKSA-N	313.423	0.795	0	40	DCAB	
Cc1ccc(=O)n(CC(=O)N2CCO[C@H](c3ccncc3)C2)n1	257225026	FEMYSHLDIINOHV-AWEZNQCLSA-N	314.345	0.547	0	40	DCAB	
CNC(=O)[C@H]1CCC[C@@H]1Nc1ccn2c(C(=O)OC)cnc2n1	585142446	WQYRDWIEUAKLCY-UWVGGRQHSA-N	317.349	0.843	0	40	DCAB	
Cn1cnc(C(=O)N2CC[C@@H]3CN(CC4CC4)CCO[C@@H]3C2)n1	585108295	UBCVTNJDVVIBMR-ZIAGYGMSSA-N	319.409	0.388	0	40	DCAB	
Cc1cc(CN(C)C(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)no1	42402449	FXTZOKBTZOXLSP-LLVKDONJSA-N	315.395	0.613	0	40	DCAB	
Cc1noc(C2CCN(CCN3C(=O)NC(C)(C)C3=O)CC2)n1	53639464	UQKBCXHZSUXEQD-UHFFFAOYSA-N	321.381	0.888	0	40	DCAB	
C[C@H]1CN(C(=O)[C@@H]2CCCO2)[C@H](C)CN1C(=O)[C@H]1CCCO1	16226219	NCRJFOUCNRHDNJ-LVEBTZEWSA-N	310.394	0.792	0	40	DCAB	
CCCCc1nc2n(n1)[C@@H](C(=O)NC[C@@H]1CCCO1)CC(=O)N2	17055756	ZYSPAUXSOXRKHG-WDEREUQCSA-N	321.381	0.799	0	40	DCAB	
CN([C@@H]1CCN(c2ccn3nccc3n2)C1)S(=O)(=O)C1CC1	1888853902	SSLKTQQOQJLHRE-LLVKDONJSA-N	321.406	0.732	0	40	DCAB	
Cc1ccc(N2C[C@@H](NC(=O)NC(C)(CO)CO)CC2=O)cc1	4359977	NVRDCUWMSCZXSB-LBPRGKRZSA-N	321.377	0.143	0	40	DCAB	
CCCCS(=O)(=O)NCCNc1cc(-n2cccn2)ncn1	23144559	KYBHVIVRHHJJTM-UHFFFAOYSA-N	324.410	0.794	0	40	DCAB	
Cc1cccc([C@@H]2NC(=O)NC3=C2C(=O)N(C[C@H](C)O)C3)c1	12346167	ZERPOGBWZUIPNS-HZMBPMFUSA-N	301.346	0.826	0	40	DCAB	
CC(C)n1ncc2cc(C(=O)N[C@@H]3CCS(=O)(=O)C3)cnc21	40479855	CJGDTUDEHJNQLO-GFCCVEGCSA-N	322.390	0.929	0	40	DCAB	
NC(=O)[C@H]1COCCN1C(=O)c1cc(-c2ccc(F)cc2)on1	91782815	JXLDSJDEYWACOZ-GFCCVEGCSA-N	319.292	0.807	0	40	DCAB	
CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2[nH]c(=O)ccc21	46331516	QYWCNHIEYNHVBU-KGLIPLIRSA-N	303.362	0.879	0	40	DCAB	
O=C(O)[C@@H]1[C@@H]2C(=O)N(Cc3cccc(O)c3)C[C@@]23C=C[C@H]1O3	104414633	MAYISHAOGUNIAG-IATRGZMQSA-N	301.298	0.759	0	40	DCAB	
O=C(O)[C@H]1[C@@H]2C=C[C@]3(CN(CCCn4ccnc4)C(=O)[C@@H]13)O2	100478741	HNARYFHSHQGQAZ-UUIJZJDISA-N	303.318	0.140	0	40	DCAB	
CCCCN(C[C@H](O)Cn1cccn1)C[C@H](O)Cn1cccn1	1900518	GRILMJRDQXJGMC-HOTGVXAUSA-N	321.425	0.604	0	40	DCAB	
C[C@@]12CCC(=O)N1[C@H](C(=O)OCCNc1ncccn1)CS2	69590837	YOJJOUMKRQSUOK-IINYFYTJSA-N	322.390	0.886	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCC(=O)O[C@H]2CCOC2=O)cc1	3233072	FXHQSACKEFQWDT-NSHDSACASA-N	313.331	0.132	0	40	DCAB	
c1cnc(N2CCOC[C@]3(CC[C@@H](Cn4cncn4)O3)C2)nc1	306135461	ORJAYHUMOHHUCS-ZFWWWQNUSA-N	316.365	0.523	0	40	DCAB	
CNC(=O)CCCn1cnc2cc(OC)c(OC)cc2c1=O	10752462	SJQSRFCPJRZVGE-UHFFFAOYSA-N	305.334	0.940	0	40	DCAB	
C[C@H](Oc1ccc(-n2cnnn2)cc1)C(=O)Nc1ncccn1	27976096	BYHBYRNFZTZQQJ-JTQLQIEISA-N	311.305	0.858	0	40	DCAB	
CCn1cc(CN2CCCN(C(=O)[C@@H]3CCOC3)CC2)cn1	69459872	PGSNCXPCZRJHPQ-OAHLLOKOSA-N	306.410	0.974	0	40	DCAB	
COC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccc(O)c(OC)c1	5016117	GEOAQYUCCPPSKD-GFCCVEGCSA-N	317.305	0.849	0	40	DCAB	
Cc1nnc2n1C[C@H](NC(=O)Cn1nnc3ccccc31)CC2	65462550	ZGZZBVSNXMHGED-LLVKDONJSA-N	311.349	0.462	0	40	DCAB	
CCN1C[C@H](C(=O)Nc2ccc(OC)cc2C(=O)NC)CC1=O	69599655	OUFUQZDYFSDTPO-SNVBAGLBSA-N	319.361	0.862	0	40	DCAB	
c1cnc(N2CCC(NC[C@@H]3CNc4ccnn4C3)CC2)nc1	69598153	DTHYJYTVLJDVFO-CYBMUJFWSA-N	313.409	0.973	0	40	DCAB	
CCOc1ccnc(N2CCN(C(=O)COCC3CC3)CC2)n1	69518101	YJPJNDWYXIJHMK-UHFFFAOYSA-N	320.393	0.951	0	40	DCAB	
Cc1cc(O)nc(Nn2ccc3c(cnc4ncnn43)c2=O)n1	9290508	QGISNPXINILZHH-UHFFFAOYSA-N	310.277	0.118	0	40	DCAB	
CCOC(=O)C(NC(=O)c1cccnc1OCC)C(=O)OCC	9725730	FYZJJKOFIOFVSN-UHFFFAOYSA-N	324.333	0.705	0	40	DCAB	
CCc1ncc(C(=O)N2CCC3(CC2)NC(=O)NC3=O)s1	71830980	OPIIEPGVQLAJSE-UHFFFAOYSA-N	308.363	0.520	0	40	DCAB	
COc1c(CNCc2ccc(OCC(N)=O)cc2)c(C)nn1C	72280323	XDZNPKWYFNIZET-UHFFFAOYSA-N	318.377	0.891	0	40	DCAB	
Cc1cccc(C2(C(=O)N3CC[C@@]4(C3)NC(=O)NC4=O)CC2)c1	72290718	QRBRGKCABPBSHI-KRWDZBQOSA-N	313.357	0.837	0	40	DCAB	
C[C@H]1CN(C(=O)N[C@@H]2CCCN(c3cnn(C)c3)C2)CCO1	74614085	RFCDUXKQPNNRRZ-QWHCGFSZSA-N	307.398	0.819	0	40	DCAB	
COc1ccccc1OCCC(=O)N1CCN(CCO)CC1	35585156	YMZPYLUUFOYFNB-UHFFFAOYSA-N	308.378	0.601	0	40	DCAB	
CC(C)(C)OC(=O)N1CCO[C@@H](Cn2cc(C(=O)O)nn2)C1	1535542624	FQFHECYCLACPNE-SECBINFHSA-N	312.326	0.612	0	40	DCAB	
Cn1cc(N2CCN(C(=O)c3n[nH]c4c3CCC4)CC2)cn1	74396245	FMUOQMJXPDPEEX-UHFFFAOYSA-N	300.366	0.594	0	40	DCAB	
CCCNS(=O)(=O)c1ccc(O[C@@H](C)C(=O)NC)cc1	39985829	RBMDHUSTESZUMK-JTQLQIEISA-N	300.380	0.888	0	40	DCAB	
CCNS(=O)(=O)c1ccc(NCCCO)c(C(=O)O)c1	217539030	ROHIMRLMWOTPPW-UHFFFAOYSA-N	302.352	0.477	0	40	DCAB	
Cc1ncsc1C(=O)NCCn1nnc2ccccc2c1=O	225797965	KCQVQJHCEXYURC-UHFFFAOYSA-N	315.358	0.986	0	40	DCAB	
O=C(COc1ccccc1F)N1CC(N2C(=O)COC2=O)C1	225695905	MCIIVPJGODNPDS-UHFFFAOYSA-N	308.265	0.394	0	40	DCAB	
COc1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)on1	90706645	LJEDKDFFCUEOLA-UHFFFAOYSA-N	305.290	0.874	0	40	DCAB	
Cc1cnc(C(=O)N2C[C@H](OCCN(C)C)[C@H]3COC[C@H]32)cn1	96184989	WQHLFALDVXKDBB-CFVMTHIKSA-N	320.393	0.203	0	40	DCAB	
Cc1nnc(N2CCC[C@@]3(C2)CN(S(C)(=O)=O)CCO3)o1	96226668	SLQJDNVIQUVVLN-GFCCVEGCSA-N	316.383	0.009	0	40	DCAB	
O=C(Cn1cnnn1)N1CCN(c2ccncc2Cl)CC1	96484454	KZEFOQRURBYIRY-UHFFFAOYSA-N	307.745	0.070	0	40	DCAB	
Cc1cc2nc(CCNC(=O)[C@H]3CNCCO3)[nH]c2cc1C	257243549	IHMSEMSODVVPRJ-CQSZACIVSA-N	302.378	0.827	0	40	DCAB	
CC(C)S(=O)(=O)N1C[C@@H](O)[C@H](Oc2cccc(F)c2)C1	257237596	HHEOHWMERXJRLK-CHWSQXEVSA-N	303.355	0.988	0	40	DCAB	
O=C1CCCN1CCC(=O)N1C[C@@H](O)[C@H](Oc2ccccc2)C1	257251229	JPYWLJNYSQZVKR-HUUCEWRRSA-N	318.373	0.650	0	40	DCAB	
CC(=O)N1CCN(C(=O)c2ccc(C)cc2)C[C@H](C(N)=O)C1	257211603	BZMWVOMIGCMKFO-CQSZACIVSA-N	303.362	0.401	0	40	DCAB	
CNc1cncc([C@H]2CCCN2S(=O)(=O)N2CCCC2)n1	257278825	ODUTZGBZHNLDKM-GFCCVEGCSA-N	311.411	0.996	0	40	DCAB	
CNC(=O)C[C@@]1(COC)CCCN1C(=O)c1ccc(C)nc1O	585278578	UQSKUZJUINKIEJ-MRXNPFEDSA-N	321.377	0.853	0	40	DCAB	
CCN(CC)C[C@@]1(O)CCN(C(=O)Cc2ccccc2)C[C@@H]1O	585288955	BKUDBOJBAHWGRI-WMZOPIPTSA-N	320.433	0.895	0	40	DCAB	
COCC(=O)Nc1cc(C2CC2)nn1-c1nc(C)cc(=O)[nH]1	12123057	DEBSJFLUTZMVRD-UHFFFAOYSA-N	303.322	0.726	0	40	DCAB	
Cc1nc(C)n(CC(=O)Nc2ccc3c(c2)N(C)C(=O)CO3)n1	19285806	KPFSPPBPDCTZBL-UHFFFAOYSA-N	315.333	0.889	0	40	DCAB	
C[C@](O)(CN1CCC[C@@H](C(=O)N2CCOCC2)C1)C(F)(F)F	369201890	CZVCXBVJQVOHEA-YPMHNXCESA-N	324.343	0.871	0	40	DCAB	
Cc1nn(C)c2sc(C(=O)N3CCN(CCO)CC3)cc12	35186862	MASCJFCENDGYSX-UHFFFAOYSA-N	308.407	0.693	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)N(C)CC(=O)NC1CCCC1	2929316	AUQBQGKAJMEBIM-UHFFFAOYSA-N	315.395	0.971	0	40	DCAB	
CSc1nc(C)cc(N2CCC3(CC2)NC(=O)NC3=O)n1	1888844155	RCKOGCQDJIZDDS-UHFFFAOYSA-N	307.379	0.685	0	40	DCAB	
NC(=O)[C@@]1(F)CCN(C(=O)c2ccc3nc(C4CC4)cn3n2)C1	1888859905	PAKKTALDGYFNRP-OAHLLOKOSA-N	317.324	0.646	0	40	DCAB	
O=C([C@@H]1CN(c2nccc3occc23)CCO1)N1CCOCC1	1889120626	QXMZZHWJMWOTRA-AWEZNQCLSA-N	317.345	0.892	0	40	DCAB	
CO[C@H]1CCN(C(=O)Cc2nc(C)no2)[C@H]1Cc1cnn(C)c1	1565551383	PTCKZMBFGNDRIB-STQMWFEESA-N	319.365	0.513	0	40	DCAB	
O=C(NC[C@@H]1CCCO1)C(=O)NC[C@H]1COC2(CCCC2)O1	5352988	XIXWZMZLNMZBQZ-RYUDHWBXSA-N	312.366	0.084	0	40	DCAB	
CC(=O)N1C[C@@H](C(=O)NCCc2ccccn2)C[C@H]2OCC[C@H]21	2055746135	PMNCLMLWGGOGKT-NUEKZKHPSA-N	317.389	0.766	0	40	DCAB	
COCC(=O)N1C[C@@H](C(=O)Nc2cnccn2)C[C@H]2OCC[C@H]21	2055746435	DSYWNSPKAWRCPX-QJPTWQEYSA-N	320.349	0.068	0	40	DCAB	
O=S(=O)(NC[C@]1(O)CCOC1)c1cccc2cccnc12	178986254	ARRROTVDTOEKCN-CQSZACIVSA-N	308.359	0.665	0	40	DCAB	
Cn1ccc(CC(=O)NCc2ccc(S(N)(=O)=O)cc2)c1	20455504	QPWDCQKODOUATF-UHFFFAOYSA-N	307.375	0.531	0	40	DCAB	
CCOc1ccc(NC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1	1563171	QROIEDIHRKNSQH-UHFFFAOYSA-N	318.333	0.317	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1cn(-c2ccccc2)nn1	32816393	JQWHHTXOELBSCM-SNVBAGLBSA-N	306.347	0.184	0	40	DCAB	
NCCN1CCO[C@@H](CC(=O)Nc2ccc(Cl)cc2)C1=O	8559495	YHWIZYXEOTZJLS-LBPRGKRZSA-N	311.769	0.855	0	40	DCAB	
CC(C)CN1C[C@@H](C(=O)NCCNC(=O)c2ccco2)CC1=O	29786913	TYBURSGVGMYRCH-LBPRGKRZSA-N	321.377	0.630	0	40	DCAB	
NC(=O)C1CCN(C(=O)CNC(=O)c2ccc(F)cc2)CC1	2633377	NESORPOUQJPKQF-UHFFFAOYSA-N	307.325	0.279	0	40	DCAB	
CS(=O)(=O)N[C@H]1CCCN(C(=O)c2n[nH]c3ccccc23)C1	41653022	ZNOPAYYTMOYVAX-JTQLQIEISA-N	322.390	0.717	0	40	DCAB	
Cc1csc(=O)n1CC(=O)OCC(=O)N[C@H](C)C(C)C	22382354	JIAMFZRQMNGBMK-SNVBAGLBSA-N	300.380	0.922	0	40	DCAB	
Cc1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)nn1C	28575636	XBRDQAIGNSITDZ-UHFFFAOYSA-N	302.334	0.920	0	40	DCAB	
O=C(Cn1ccccc1=O)N1CCN(c2nccs2)CC1	25406193	IGIKYSIERNXQAO-UHFFFAOYSA-N	304.375	0.654	0	40	DCAB	
NC(=O)[C@H]1CCN(C(=O)NCc2ccccc2-n2ccnc2)C1	56895498	UQEDWCBPOCCNGW-ZDUSSCGKSA-N	313.361	0.889	0	40	DCAB	
CCOC[C@@H](O)CN1CCN(C(=O)c2ccc(F)cc2)CC1	69739965	HNULEOAEHNCRFP-HNNXBMFYSA-N	310.369	0.981	0	40	DCAB	
O=C(NCc1ccoc1)NC[C@@H]([C@@H]1CCOC1)N1CCOCC1	44967823	HTVQNXXMENSRCR-CABCVRRESA-N	323.393	0.816	0	40	DCAB	
CN(C)C(=O)CNC(=O)CCNC(=O)c1ccc(Cl)cc1	8359071	WHYWDJTYIYQMPW-UHFFFAOYSA-N	311.769	0.664	0	40	DCAB	
O=C(NCc1ccccn1)C(=O)Nc1cccc(-n2cnnc2)c1	49545674	IXKYUPINMGDQSE-UHFFFAOYSA-N	322.328	0.917	0	40	DCAB	
CN(C)c1ncccc1C(=O)N1CCN(CC(C)(C)O)CC1	69809554	PKQOYXLEPSXDLH-UHFFFAOYSA-N	306.410	0.676	0	40	DCAB	
COCCN1CCN(Cc2cccc(OCC(N)=O)c2)C[C@H]1C	69840515	IRNFPXBQPIOWQC-CQSZACIVSA-N	321.421	0.703	0	40	DCAB	
O=C(CCn1[nH]c(=O)ccc1=O)Nc1ccc2c(c1)OCO2	7327400	SOMIYBZKOLSJAZ-UHFFFAOYSA-N	303.274	0.294	0	40	DCAB	
O=C(COc1ccccc1P(=O)(O)O)NC[C@H]1CCCO1	9486320	CRYSMTUBZGNTHE-SNVBAGLBSA-N	315.262	0.164	0	40	DCAB	
C[C@@H]1CCCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2C)CC1	71842055	QYLGTZFTADKEKS-SNVBAGLBSA-N	305.382	0.582	0	40	DCAB	
C[C@@H](CCc1cccc(F)c1)N1CCN2C(=O)C(=O)NC[C@@H]2C1	97084462	SCCPGHDSNBTMEL-SWLSCSKDSA-N	319.380	0.789	0	40	DCAB	
CC(C)OCCS(=O)(=O)NCC(=O)N(C)c1ccccc1	72311357	JHLIBYFTVVCHAI-UHFFFAOYSA-N	314.407	0.994	0	40	DCAB	
O=C(CNC(=O)c1ccncc1)Nc1ccc2[nH]c(=O)[nH]c2c1	39558676	YJCLKPPLQBMHOZ-UHFFFAOYSA-N	311.301	0.620	0	40	DCAB	
Cc1cc(C(=O)N2CCOC[C@H](Oc3cnccn3)C2)no1	77265756	JOHMSLWWPFZKHS-LLVKDONJSA-N	304.306	0.693	0	40	DCAB	biogenic,in-vitro
CS(=O)(=O)N1CCC[C@@H](Cc2cc(-n3ccnc3)ncn2)C1	72360667	KOHSZRRMMZLLGS-LBPRGKRZSA-N	321.406	0.876	0	40	DCAB	
Nc1nc2c(c(=O)[nH]1)CCN(C(=O)[C@@H](N)CC1CCCC1)C2	71753026	KPAVKFALNXEAMU-NSHDSACASA-N	305.382	0.144	0	40	DCAB	
CN1CCO[C@@](C)(C(=O)N2CCN(c3nccs3)CC2)C1	72379376	KBUNIEVSXYVMHB-CQSZACIVSA-N	310.423	0.512	0	40	DCAB	
CCOc1ccccc1NC(=O)CN(C)S(=O)(=O)N(C)C	225962612	JFNSWNAXDGASRD-UHFFFAOYSA-N	315.395	0.762	0	40	DCAB	
C[C@H](O)CN(Cc1nc(N)nc(N(C)C)n1)c1ccccc1	83170129	FHBLLOWXKBELEL-NSHDSACASA-N	302.382	0.907	0	40	DCAB	
CCS(=O)(=O)Nc1cccc(C(=O)N2CCN(C)CC2)c1	44000706	JYSGIJLNJALBDX-UHFFFAOYSA-N	311.407	0.836	0	40	DCAB	
Cc1cccnc1[C@@H](NCC(=O)N1CCNC(=O)C1)C(C)C	96424400	WUWGMVRAEVIIKT-HNNXBMFYSA-N	304.394	0.635	0	40	DCAB	
COCCNC(=O)C[C@@H]1C[C@H]2CN(Cc3ccncc3)C[C@H]2O1	96207508	OZWMSBARTOBKPE-HRCADAONSA-N	319.405	0.824	0	40	DCAB	
CC(C)CN1C(=O)CO[C@@H]2CN(C(=O)c3ccnnc3)C[C@H]21	96246389	TVVXTSSFDHOVNS-CHWSQXEVSA-N	304.350	0.184	0	40	DCAB	
CC(C)CNC(=O)N1C[C@H]2O[C@H](C[C@@H]2C(=O)NCC2CC2)C1	96253064	HIBZKQOSARSUCF-HZSPNIEDSA-N	309.410	0.968	0	40	DCAB	
CN(C)CCOC[C@@H]1CC[C@@H]2[C@H]1OCCN2C(=O)c1c[nH]cn1	248039296	VIFQJRZDNYDPSZ-CFVMTHIKSA-N	322.409	0.608	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(C)=O)CCN1C(=O)c1ccc(F)cc1	257203989	ASNOPQOUSGSSOM-ZDUSSCGKSA-N	307.325	0.245	0	40	DCAB	
CCS(=O)(=O)N1CC[C@@](O)(CN2CCc3ccccc3C2)C1	257241743	HZLKXASNHGAJTR-MRXNPFEDSA-N	324.446	0.831	0	40	DCAB	
CO[C@H](Nn1c(SC)nnc([C@H](C)C(C)C)c1=O)C(=O)O	255187737	GMRPDTMFLQNIAF-APPZFPTMSA-N	316.383	0.720	0	40	DCAB	
COc1cccc(S(=O)(=O)N2CCN(C[C@H](C)O)CC2)c1	85467182	JCKROANHKFFWGA-LBPRGKRZSA-N	314.407	0.382	0	40	DCAB	
CS(=O)(=O)NCCN1C[C@H](O)C[C@@H]1c1cc(F)ccc1F	95433946	WKVMRGDVTBQZAA-ZWNOBZJWSA-N	320.361	0.622	0	40	DCAB	
Cc1cc2cc3c(cc2n2c(=O)n(CC(N)=O)nc12)OCO3	12181955	ZFKRNDNMXVXSCO-UHFFFAOYSA-N	300.274	0.172	0	40	DCAB	
Cc1cnccc1C(=O)N1CC[C@@]2(COCC(=O)N(C)C2)C1	2037984973	UCNRTQNIKPOHQT-INIZCTEOSA-N	303.362	0.711	0	40	DCAB	
COc1cc(C(=O)N2CCc3ncnc(OC)c3CC2)on1	1565542905	CQXGLJHIXDRDDX-UHFFFAOYSA-N	304.306	0.723	0	40	DCAB	
O=C1NC[C@@H]2CN(C(=O)c3cn4cc(Cl)ccc4n3)C[C@H]12	2055772891	RZZIBNGBDQJKPC-SCZZXKLOSA-N	304.737	0.806	0	40	DCAB	
C[C@@H](Cc1ccco1)NS(=O)(=O)c1cnn(CC(=O)O)c1	37030771	FVESXNLADBWCPJ-VIFPVBQESA-N	313.335	0.470	0	40	DCAB	
O=C(CCn1cncn1)NCCOc1ccc2c(c1)OCO2	69442041	MQOLDSCRQMOPIS-UHFFFAOYSA-N	304.306	0.592	0	40	DCAB	
COc1cc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)nc(OC)n1	101037692	DRMDYCQRKOJDGU-RJVLYZLMSA-N	301.302	0.805	0	40	DCAB	
NS(=O)(=O)c1ccc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)cc1	214406	MWRFKQKVOHOVAF-RYUDHWBXSA-N	324.358	0.940	0	40	DCAB	
CCOC(=O)CNC(=O)[C@H]1CCCN(c2nc(C)cc(C)n2)C1	4967986	HGLDVOBOUKRJDW-ZDUSSCGKSA-N	320.393	0.989	0	40	DCAB	
NC(=O)CSc1nnnn1-c1ccc(Cl)c(C(=O)O)c1	542134	RSMSVOZOHHAJPX-UHFFFAOYSA-N	313.726	0.591	0	40	DCAB	
O=C1CN(S(=O)(=O)c2cccc(OC(F)(F)F)c2)CCN1	24359449	QFAPFDFWFOSMQV-UHFFFAOYSA-N	324.280	0.706	0	40	DCAB	
C[C@H](CNC(=O)c1cc2ccccc2c(=O)[nH]1)N1CCOCC1	47639066	DSGCGIHPILYXHT-GFCCVEGCSA-N	315.373	0.979	0	40	DCAB	
Cc1c(CCO)c(=O)n(C)n1S(=O)(=O)c1ccc(F)cc1	1393708	YEAYDQOZROKWLG-UHFFFAOYSA-N	314.338	0.406	0	40	DCAB	
NC(=O)[C@@H]1CCN(C(=O)NCCc2ccc3c(c2)OCO3)C1	43889456	WAMGWLIAQNGTDJ-LLVKDONJSA-N	305.334	0.475	0	40	DCAB	
CC(C)C(=O)NC(=O)COC(=O)CNC(=O)c1ccccc1	3272030	MSBVDIRYALJJIA-UHFFFAOYSA-N	306.318	0.258	0	40	DCAB	
O=c1[nH]nc2ccc(N3CCN([C@@H]4C[C@H]5CC[C@H]4C5)CC3)nn12	108103928	OVOSEIVIJZWNKU-RWMBFGLXSA-N	314.393	0.728	0	40	DCAB	
CCC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1	58052037	CWPKRZLZTRTOPN-UHFFFAOYSA-N	322.390	0.806	0	40	DCAB	
O=C(NCCc1ccc(O)cc1)C(=O)Nc1c[nH]ccc1=O	44893099	UUMRHKRRSIHBHK-UHFFFAOYSA-N	301.302	0.378	0	40	DCAB	
Cn1c(=O)oc2cc(S(=O)(=O)NC[C@@H]3CCCO3)ccc21	2206973	GNEOWRKGOBESGC-VIFPVBQESA-N	312.347	0.589	0	40	DCAB	
O=C(CSCc1nc2ccccc2c(=O)[nH]1)Nc1nc[nH]n1	36354187	SWWVRBGRCSRMCP-UHFFFAOYSA-N	316.346	0.913	0	40	DCAB	
Cc1c(O)ccc2c(CC(=O)NCCC(=O)O)cc(=O)oc12	4064658	ICHULAFRFDVMPU-UHFFFAOYSA-N	305.286	0.940	0	40	DCAB	biogenic
NC(=O)CN1C(=O)N[C@]2(CCSc3ccc(F)cc32)C1=O	7716043	VJLHNSZTFZSBOU-ZDUSSCGKSA-N	309.322	0.554	0	40	DCAB	
O=C(CSCC(=O)c1ccccc1)NCC(=O)NC1CC1	69349251	VZYRGEANDDBGOD-UHFFFAOYSA-N	306.387	0.997	0	40	DCAB	
C[C@@H](O)CN1CCN(C(=O)Cn2ccc(C(F)(F)F)n2)CC1	71871023	ACEAXEZHTARIKF-SNVBAGLBSA-N	320.315	0.427	0	40	DCAB	
C[C@@H](Oc1ccc(F)cc1)C(=O)N1CCCN(CC(N)=O)CC1	71829396	GWDLZEVNXGJMSC-GFCCVEGCSA-N	323.368	0.613	0	40	DCAB	
CCN1C(=O)C[C@@H](Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)C1=O	96839884	OWQIAKCWXCXJNP-LDYMZIIASA-N	303.318	0.965	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=O)O)o1	94554576	QVWPNMUSXLZVOS-VIFPVBQESA-N	316.335	0.018	0	40	DCAB	
Cc1nc(C)n([C@H]2CCCN(C(=O)CN3CCCNC3=O)C2)n1	72235415	LYZLIGMADMESNQ-ZDUSSCGKSA-N	320.397	0.474	0	40	DCAB	
Cc1cnc(CN2CCO[C@@H](CN(C)c3cccnn3)C2)cn1	84258456	NDLHREXNOMPEQL-HNNXBMFYSA-N	314.393	0.912	0	40	DCAB	
CCCCNC(=O)[C@H](C)N1CCN(c2ccc(O)nn2)CC1	95395090	MLIXPWRFERGRLZ-LBPRGKRZSA-N	307.398	0.609	0	40	DCAB	
O=C(CCCn1cnnn1)Nc1ccc2c(c1)NC(=O)CO2	524734647	XXLFVPOEFRLDTN-UHFFFAOYSA-N	302.294	0.423	0	40	DCAB	
COC[C@@]1(CN)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc2c(c1)OCO2	218133814	FZKSKURBGOAIMN-MELADBBJSA-N	313.375	0.517	0	40	DCAB	
COc1ccc(Cl)cc1NC(=O)c1c[nH]c(=O)n(C)c1=O	70634684	KOKOXOHPIWVDQI-UHFFFAOYSA-N	309.709	0.988	0	40	DCAB	
CNC(=O)C1(C(=O)N2CC[C@@](C(=O)O)(c3ccccc3)C2)CC1	565032995	PTMDOKQJAHVUNR-KRWDZBQOSA-N	316.357	0.768	0	40	DCAB	
Cc1cncc([C@@H]2CCCN(C(=O)CNS(C)(=O)=O)C2)n1	72386051	ZOZPWXKLKXCKAG-LLVKDONJSA-N	312.395	0.040	0	40	DCAB	
CCNS(=O)(=O)N1CC[C@H](CN(C)Cc2cccnc2)C1	192940574	OXQHLKKSUSZUBI-CQSZACIVSA-N	312.439	0.690	0	40	DCAB	
Cn1cccc(NC(=O)N2CCN(CC(F)F)CC2)c1=O	96435142	KCAYIDNGMQUGLU-UHFFFAOYSA-N	300.309	0.800	0	40	DCAB	
CN1C[C@H](C(=O)N[C@H]2CC[C@H](Oc3cnccn3)CC2)CC1=O	240178582	ZBBPAONJDOIIKC-JHJVBQTASA-N	318.377	0.761	0	40	DCAB	
Cc1nc(O)cc([C@H]2COCCN2C(=O)C2CCNCC2)n1	257290417	QCWHHPBIKGDABW-CYBMUJFWSA-N	306.366	0.390	0	40	DCAB	
CO[C@@H]1CCCC[C@@H](N(C)C(=O)CN2CCOCC2)[C@H]1O	257255534	KHVRXPMWXCSHCX-UMVBOHGHSA-N	300.399	0.096	0	40	DCAB	
Cc1cc(-c2cnc(C[C@@H]3CCN(S(C)(=O)=O)C3)cn2)[nH]n1	257223984	DZTUUORRZIAGMN-NSHDSACASA-N	321.406	0.999	0	40	DCAB	
CS(=O)(=O)[C@@H]1[C@H](c2ccc(Br)cc2)[C@]1(N)CN	252516676	VXDGQQJHJDKERH-HBNTYKKESA-N	319.224	0.616	0	40	DCAB	
CCn1cc(CN2CC[C@H](c3[nH]ncc3C(=O)NC)C2)cn1	257291668	QICGPAOZNXEXBA-LBPRGKRZSA-N	302.382	0.975	0	40	DCAB	
CCN(C)C[C@@H]1CC2(CCN(C(=O)c3ncnn3C)CC2)CO1	585104547	QCACJZAKAZQMNZ-ZDUSSCGKSA-N	321.425	0.778	0	40	DCAB	
O=C(N[C@@H]1COC[C@@H](O)[C@H]1O)c1cc2cc(Cl)ccc2o1	585285425	PDJFSKVFORRLHJ-BREBYQMCSA-N	311.721	0.937	0	40	DCAB	
COc1c2n(cc(C(=O)O)c1=O)C[C@@H]1OCC[C@H](C)N1C2=O	1615819174	KGWJKKUSXSBPSK-CBAPKCEASA-N	308.290	0.146	0	40	DCAB	
Cc1cc(C)n2nc(C(=O)N3CCC4(CC3)OCCO4)nc2n1	5345992	SFDWXQSYLQOWBD-UHFFFAOYSA-N	317.349	0.720	0	40	DCAB	
CC(=O)OC[C@@H]1OCO[C@H](C)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5732479	SSVUWXQETHWLGB-FFAVSVRISA-N	304.295	0.174	0	40	DCAB	
CO[C@H](C)[C@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@H]12)C(C)C	1661197	LMFKRLGHEKVMNT-DSRCVFDASA-N	313.394	0.327	0	40	DCAB	biogenic
CCOCC(=O)N1CCC[C@@H](Oc2nccnc2N(C)C)C1	225503299	PLCAACAPZIRBRH-GFCCVEGCSA-N	308.382	0.949	0	40	DCAB	
CCOC(=O)C1=CN(Cc2noc(C)n2)S(=O)(=O)N=C1C	1889104508	YFIZFWIOBBPRJM-UHFFFAOYSA-N	314.323	0.346	0	40	DCAB	
CN(C)[C@@H]1CCN(C(=O)[C@H]2[C@H]3COC[C@H]32)[C@H]1Cc1cnn(C)c1	1565549580	ZZHKRCNHKOOAKG-DGADGQDISA-N	318.421	0.386	0	40	DCAB	
Cc1c(Cl)cccc1NC(=O)C(=O)NN1CCN(C)CC1	9994948	QFIMXRGNHUGAFY-UHFFFAOYSA-N	310.785	0.866	0	40	DCAB	
COCCNC(=O)c1ncn2c1CC[C@@H](C(=O)N1CCCC1)C2	2055713684	YEKPSGWDFNKEID-GFCCVEGCSA-N	320.393	0.444	0	40	DCAB	
O=C(CN1CCN(C[C@H](O)c2cccs2)CC1)NC1CC1	28914657	GEOMXXBHHCQUML-ZDUSSCGKSA-N	309.435	0.678	0	40	DCAB	
Cc1nnsc1C(=O)NCCn1ccnc1-c1cnccn1	575609067	IQIMHSDFQYPBFH-UHFFFAOYSA-N	315.362	0.930	0	40	DCAB	
CC(=O)Cc1nsc(NC(=O)C[C@H]2SC(=O)NC2=O)n1	2671275	OMJZWZCDTZSBSN-RXMQYKEDSA-N	314.348	0.350	0	40	DCAB	
Cc1cc(CNC(=O)CN2CCN(C[C@H](C)O)CC2)ccc1F	69652426	CCILTQVBLSYDCZ-AWEZNQCLSA-N	323.412	0.749	0	40	DCAB	
O=c1c(NCCO)c(N2CCN(Cc3ccccc3)CC2)c1=O	101701936	FDDPFIICIPHMDO-UHFFFAOYSA-N	315.373	0.009	0	40	DCAB	
CN1CCN(c2ccc(NC(=O)c3nccnc3N)cn2)CC1	22324590	DORFBMWNDDKTFH-UHFFFAOYSA-N	313.365	0.458	0	40	DCAB	
O=C(C[C@@H]1CCS(=O)(=O)C1)N1CCC[C@@H](n2cncn2)C1	75583692	KCWZUVUKMMWIMS-NWDGAFQWSA-N	312.395	0.266	0	40	DCAB	
COC(=O)[C@@H](CO)Nc1cc(-c2ccccc2)nc2ncnn12	75606856	MYQUXCHSFSTNAZ-GFCCVEGCSA-N	313.317	0.737	0	40	DCAB	
O=C1COc2ccc(S(=O)(=O)NCc3ccccn3)cc2N1	12148082	MKRIKZQLCSHRER-UHFFFAOYSA-N	319.342	0.891	0	40	DCAB	
CN1CCN(C(=O)Cc2csc(N3CCCC3=O)n2)CC1	61468860	RZCCSGVIVMOURT-UHFFFAOYSA-N	308.407	0.586	0	40	DCAB	
O=C(Cc1ccccc1)N[C@@H](CCCP(=O)(O)O)C(=O)O	2139853	XIXARRXCSHROMO-NSHDSACASA-N	315.262	0.756	0	40	DCAB	biogenic
COc1cccc(S(=O)(=O)[C@@H](C)C(=O)N2CCOCC2)c1	44947718	UTOGIHWXEMDDPS-NSHDSACASA-N	313.375	0.716	0	40	DCAB	
C[C@@H](NC(=O)NC[C@H]1CN(Cc2ccccc2)CCO1)C(N)=O	48235271	FWWNKJHHOXWTPQ-OCCSQVGLSA-N	320.393	0.060	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2CCO[C@@H](CC(=O)O)C2)s1	91293798	WQHNFYMBGPTCED-VIFPVBQESA-N	305.377	0.921	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2CCO[C@H](CC(=O)O)C2)cc1F	91294155	QCYZQGFXJNOKCT-SNVBAGLBSA-N	317.338	0.998	0	40	DCAB	
Cn1cnnc1SCC(=O)NC[C@@H]1COc2ccccc2O1	8249624	GADRIEAAIHCJIF-SNVBAGLBSA-N	320.374	0.863	0	40	DCAB	
Cc1cc(C(=O)N2CCN(C[C@@H](C)O)CC2)c2c(C)noc2n1	70016197	GWAULLJWCDEUDZ-LLVKDONJSA-N	318.377	0.978	0	40	DCAB	
CCNC(=O)NC(=O)CSc1nnnn1Cc1ccco1	14076730	DADFNSNCBOJGPQ-UHFFFAOYSA-N	310.339	0.252	0	40	DCAB	
C[C@H]1C[C@H](C)CN(C(=O)Cn2nnn(-c3cccs3)c2=O)C1	14022564	XBLUQGPPKLDTID-QWRGUYRKSA-N	321.406	0.995	0	40	DCAB	
O=C(C[C@@H]1SC(=O)NC1=O)Nc1ccc(O)c(C(=O)O)c1	5346723	XWKYVCRMRMMZPI-QMMMGPOBSA-N	310.287	0.771	0	40	DCAB	
O=C1C[C@@H](N(C(=O)COc2ccc(F)cc2F)C2CC2)C(=O)N1	65621435	JKVOCDOAXMNPFH-LLVKDONJSA-N	324.283	0.750	0	40	DCAB	
COc1ccc(CCNC(=O)CSc2n[nH]c(N)n2)cc1	8487458	HOMUUPSXJVNPIQ-UHFFFAOYSA-N	307.379	0.847	0	40	DCAB	
NS(=O)(=O)c1cn(CC(F)(F)F)nc1Br	408717881	ZKVOCTJTAYTPKV-UHFFFAOYSA-N	308.079	0.855	0	40	DCAB	
COCCNS(=O)(=O)[C@@H]1CCCN(C(=O)C2CCCC2)C1	96005118	DFXDGKWCRZRHHH-CYBMUJFWSA-N	318.439	0.733	0	40	DCAB	
O=C(NCCCN1CCOCC1)C(=O)NCCc1ccccc1	19831215	XEXNBQLZJZLRPK-UHFFFAOYSA-N	319.405	0.184	0	40	DCAB	
O=C(CCN1CCO[C@@H](Cn2cncn2)C1)NC1CCCC1	71876604	AZMZPZMPLKPQPZ-CQSZACIVSA-N	307.398	0.428	0	40	DCAB	
Cc1cnn(CCNC[C@H](O)c2ccc(S(C)(=O)=O)cc2)c1	72253132	REJSMEJVEMDTBC-HNNXBMFYSA-N	323.418	0.918	0	40	DCAB	
COC(=O)N(C)CC(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2C2CC2)C1	95435075	IPHLLDSICAIIQR-WCQYABFASA-N	323.393	0.687	0	40	DCAB	
COCCNC(=O)CNC(=O)c1ccc(OCC(F)F)nc1	89414629	WEKZDRFBUFYMSY-UHFFFAOYSA-N	317.292	0.218	0	40	DCAB	
O=C(O)c1cnc(N2CCN(Cc3ccccc3)CC2)[nH]c1=O	36034121	OYCJEUWKXFGEIM-UHFFFAOYSA-N	314.345	0.790	0	40	DCAB	
Cc1conc1CN1[C@H]2CC[C@H]1CN(C(=O)[C@@H]1CCC(=O)N1)C2	1029559294	VDJJMKNSYGHNDU-AVGNSLFASA-N	318.377	0.437	0	40	DCAB	
O=C(NCCn1ncccc1=O)[C@H]1COc2ccccc2O1	38510228	GKGLUJWVIIJLAW-CYBMUJFWSA-N	301.302	0.200	0	40	DCAB	
CC1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)NC3=O)CC1	226860536	ZARMLISNJHHSBJ-UHFFFAOYSA-N	308.359	0.991	0	40	DCAB	
O=C1C[C@@H]2[C@H](CCN2C(=O)c2ccnnc2)N1Cc1cccnc1	96081311	NWYZDSCMYSHYNZ-LSDHHAIUSA-N	323.356	0.887	0	40	DCAB	
O=C([C@@H]1COC[C@H]2CN(Cc3ccncc3)C[C@@H]12)N1CCCO1	96038650	JYOQALFTEXWDQS-BZUAXINKSA-N	317.389	0.940	0	40	DCAB	
O=C(NCCN1CCOCC1)c1nc2c(o1)CN(CC1CC1)C2	96266005	MACYCJAVHOCZTN-UHFFFAOYSA-N	320.393	0.462	0	40	DCAB	
CN(C)CC(=O)N1CC[C@]2(C[C@H](N(C)c3ncccn3)CO2)C1	96072874	ZTNGFWUELNRGJV-BBRMVZONSA-N	319.409	0.234	0	40	DCAB	
COc1cc(N2C[C@H]3OCC[C@H]3[C@H](C(=O)NC3CC3)C2)ncn1	96038888	RWYFHZWCMUISQZ-YNEHKIRRSA-N	318.377	0.605	0	40	DCAB	
O=C([C@H]1CN(c2ncccn2)Cc2ccnn21)N1CCCO1	247884005	WIDQTLOUBUKWHB-GFCCVEGCSA-N	300.322	0.398	0	40	DCAB	
COC(=O)c1ccc(C(=O)N2CC[C@H](S(C)(=O)=O)C2)cc1	96103377	NTCDPRSTISBTHP-LBPRGKRZSA-N	311.359	0.732	0	40	DCAB	
CCCC[C@@H](N)C(=O)NC[C@@H]1OCC(=O)N[C@@H]1c1ccccc1	585283650	CKIMVXPPLQTJPO-IJEWVQPXSA-N	319.405	0.876	0	40	DCAB	
COc1ccccc1C(=O)N[C@H](C(=O)NCCCO)C(C)C	98077012	UJSLXNAQMBXPSO-AWEZNQCLSA-N	308.378	0.948	0	40	DCAB	
COC(=O)C1=NNC[C@@H]1C(=O)N1Cc2cc3ccccc3nc2C1	5423153	IWKUVTXTTSUXRO-LBPRGKRZSA-N	324.340	0.825	0	40	DCAB	
CC(=O)O[C@@H]1OCCO[C@@H]1NC(=S)NCc1ccco1	13634316	CXFZSCKXTJFRHO-QWRGUYRKSA-N	300.336	0.506	0	40	DCAB	
CCOc1ccc(S(=O)(=O)NC[C@]2(O)CCOC2)cc1F	575415694	QMZSQJXKARKFNP-CYBMUJFWSA-N	319.354	0.654	0	40	DCAB	
CCc1nnc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)s1	35597100	FEXVFJVLOJYHAI-UHFFFAOYSA-N	323.378	0.367	0	40	DCAB	
O=S(=O)(CCc1ccccc1)NC1CN(c2cnccn2)C1	1259741165	PHESEUKLPSECTN-UHFFFAOYSA-N	318.402	0.827	0	40	DCAB	
O=C(Cc1cccnc1)N1CCN(c2ncc(F)cn2)C(=O)C1	1775986046	QUNXMTIZYNYEOJ-UHFFFAOYSA-N	315.308	0.429	0	40	DCAB	
COC(=O)CCCNC(=O)c1c(OC)cc(=O)n2c1CCC2	253402001	NVVVDOAPFXSINM-UHFFFAOYSA-N	308.334	0.486	0	40	DCAB	
CC(C)(C)n1nc2c(c1NC(=O)C(=O)NCCO)CSC2	5438102	AZIDAEBPBZDHJM-UHFFFAOYSA-N	312.395	0.432	0	40	DCAB	
CC[C@]1(c2ccccc2)C(=O)N(C)C(=O)N(CC(=O)NC)C1=O	55175532	BRUXKWZRIMSPHO-INIZCTEOSA-N	317.345	0.501	0	40	DCAB	
CCOC(=O)C1(C(=O)OCC)Oc2c(OC)cccc2[C@@H]1O	2419983	UTEBKOHNXIQNFD-LBPRGKRZSA-N	310.302	0.986	0	40	DCAB	
O=S1(=O)C[C@@H](O)[C@@H](N2CCN(c3ccc(F)cc3)CC2)C1	20650549	STXMHHKAALOWCT-UONOGXRCSA-N	314.382	0.106	0	40	DCAB	
C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)CN1CCC(C(N)=O)CC1	32652119	XOQYSMOFFFWRRK-AAEUAGOBSA-N	324.425	0.588	0	40	DCAB	
CS(=O)(=O)c1ccc(CNC(=O)NC[C@H]2CCOC2)cc1	41274076	KXBPKQJBIPGTRF-GFCCVEGCSA-N	312.391	0.926	0	40	DCAB	
CN(C)S(=O)(=O)N(CC(=O)NC1CC1)c1ccc(F)cc1	20245182	OSXAEQPPRCDLON-UHFFFAOYSA-N	315.370	0.717	0	40	DCAB	
O=C(NCCN1CCOCC1)C1CCN(CC(F)(F)F)CC1	47296347	ZYMBIMPWCYUNLL-UHFFFAOYSA-N	323.359	0.709	0	40	DCAB	
COC[C@H](C)NC(=O)COc1cccc(S(C)(=O)=O)c1	47364670	XSVZRVXHWYIJMP-JTQLQIEISA-N	301.364	0.620	0	40	DCAB	
O=C(NCCN1CCN(Cc2ccccc2)CC1)c1cc[nH]n1	42379280	STXSTXSSMFYCSZ-UHFFFAOYSA-N	313.405	0.957	0	40	DCAB	
C[C@@H]1C[C@H]1C(=O)N1CCC2(CC1)CC(NS(C)(=O)=O)C2	108529266	UIWFZNXQZCTLGR-ZYHUDNBSSA-N	300.424	0.963	0	40	DCAB	
C[C@H]1c2ccsc2CCN1C(=O)Cn1ccc(=O)[nH]c1=O	25382191	YKAKLBISDRMGPC-VIFPVBQESA-N	305.359	0.744	0	40	DCAB	
Cc1ncc2c(n1)CCN(Cn1nnc3ccccc3c1=O)C2	44979259	TXBSRQZBWZINGY-UHFFFAOYSA-N	308.345	0.906	0	40	DCAB	
Cc1cc(NC(=O)CN2CCN(CCO)CC2)n(C(C)(C)C)n1	69631814	KNSZQPQLFWGLOT-UHFFFAOYSA-N	323.441	0.495	0	40	DCAB	
CS(=O)(=O)NC[C@H](c1cccc(F)c1)N1CCOCC1	49334446	GNPLDCAPEYHJCO-CYBMUJFWSA-N	302.371	0.748	0	40	DCAB	
Cc1noc(CN2CCc3ncnc(N4CCOCC4)c3C2)n1	65513451	GCEZQCSSACLDOW-UHFFFAOYSA-N	316.365	0.563	0	40	DCAB	
CN(C)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CC(=O)N(C)C1	69492633	PGXGBZCABLBILR-CABCVRRESA-N	303.406	0.754	0	40	DCAB	
CCc1nnc2n1CCN(C(=O)c1cccc(-n3cnnn3)c1)C2	69973094	LDQILYQXPGCJPJ-UHFFFAOYSA-N	324.348	0.472	0	40	DCAB	
CC(C)CNC(=O)CN1C(=O)N[C@@H](Cc2ccccc2)C1=O	8776601	GBGLXROOCFYTDY-ZDUSSCGKSA-N	303.362	0.922	0	40	DCAB	
O=S1(=O)CCC[C@@H]1CNCc1cnn(-c2ccccc2)n1	89857651	PIEYTDOJRLGQPA-CQSZACIVSA-N	306.391	0.934	0	40	DCAB	
O=C(Nc1cc(=O)[nH]c2nc(-c3ccco3)nn12)[C@@H]1CCCO1	9109107	MVUJKZOUQOFKSG-VIFPVBQESA-N	315.289	0.795	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H]1C(=O)NCc1ccc(C(=O)O)o1	94554575	QVWPNMUSXLZVOS-SECBINFHSA-N	316.335	0.018	0	40	DCAB	
COc1c([C@H]2CCCN2CC(=O)N2CCOCC2)c(C)nn1C	72253668	NYWZEFSNFYAPPQ-CYBMUJFWSA-N	322.409	0.733	0	40	DCAB	
CC(C)Cn1cnc(S(=O)(=O)NC[C@@H]2CCC[C@@H]2O)c1	95975517	CZNYOEYZLMFFEF-RYUDHWBXSA-N	301.412	0.978	0	40	DCAB	
O=C(O)[C@H](C[C@H]1CCOC1)NS(=O)(=O)c1cccs1	548206217	PDNUFJZYMBHDRO-BDAKNGLRSA-N	305.377	0.906	0	40	DCAB	
CCN(CC)S(=O)(=O)NC[C@@](C)(CC)N1CCOCC1	36392853	YSLDEIXSVQDHSK-CYBMUJFWSA-N	307.460	0.664	0	40	DCAB	
CCS(=O)(=O)NCC(=O)N1CCN(C2CCC2)C[C@@H](C)C1	521925553	VOTUIHPASQVAEV-GFCCVEGCSA-N	317.455	0.259	0	40	DCAB	
O=C(c1cnn[nH]1)N1CCN(Cc2nccn2C(F)F)CC1	329145014	WQSDAMMLRZPCLO-UHFFFAOYSA-N	311.296	0.354	0	40	DCAB	
COCCN1CCCc2sc(C(=O)NCCN(C)C)nc21	96146822	CNPVZPVSQPPBMO-UHFFFAOYSA-N	312.439	0.834	0	40	DCAB	
Cn1cc(N2C(=O)C[C@H]3[C@H]2CCN3c2ncc(F)cn2)cn1	96063918	MGMLAGABUDJANX-NEPJUHHUSA-N	302.313	0.733	0	40	DCAB	
C[C@H]1N(CC2CC2)C(=O)COC12CCN(S(C)(=O)=O)CC2	96062252	BVKZWTGMHDXEIN-LLVKDONJSA-N	316.423	0.438	0	40	DCAB	
CS(=O)(=O)N1CCO[C@]2(CCCN(c3cnccn3)C2)C1	96049177	IHVGFUWIDQSODO-ZDUSSCGKSA-N	312.395	0.107	0	40	DCAB	
Cc1cc(CNC(=O)CN2CCN(c3ccccn3)CC2)no1	96436219	LPGXIMQQQGYNHT-UHFFFAOYSA-N	315.377	0.816	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CO[C@@H]2CN(Cc3ccsc3)C[C@@H]21	247518108	KKJDJHTXNJPBAZ-JHJVBQTASA-N	316.448	0.744	0	40	DCAB	
CCS(=O)(=O)CCN1Cc2ccnn2[C@H](CCN(C)C)C1	248088373	DZSQGUWDQDSCDG-CQSZACIVSA-N	314.455	0.626	0	40	DCAB	
Cc1nc(O)cc([C@H]2COCCN2C(=O)Cc2nonc2C)n1	257342727	ZPXAKVXINPKYHB-GFCCVEGCSA-N	319.321	0.325	0	40	DCAB	
C[C@@]1(O)CCN(Cc2nccs2)C[C@H]1n1ccc(O)nc1=O	257305744	SRHTXZANNWFCOB-QMTHXVAHSA-N	322.390	0.603	0	40	DCAB	
CC(=O)N1CCC(C(=O)N(C)[C@@H]2CCCC[C@@H](O)[C@@H]2O)CC1	257217867	DAXZJRIWVXWTAY-RBSFLKMASA-N	312.410	0.368	0	40	DCAB	
COCCn1cnnc1C1CN(C(=O)[C@]2(C)CCCCN2C)C1	257240525	HTYGERWTSJWGLY-INIZCTEOSA-N	321.425	0.725	0	40	DCAB	
CNC(=O)[C@H]1CN(C(=O)CCOc2cccc(F)c2)CCN1C	257261275	LGNJDWSPWUNHTH-CQSZACIVSA-N	323.368	0.483	0	40	DCAB	
COc1ccccc1CC(=O)N1CCN(C(C)C)[C@@H](C(N)=O)C1	257343610	ZTROZYQAASWDAN-CQSZACIVSA-N	319.405	0.644	0	40	DCAB	
C[C@@H](NC(=O)c1cccnc1N1CCOCC1)c1nc[nH]n1	267057925	GGMLTZCEANGKME-SNVBAGLBSA-N	302.338	0.527	0	40	DCAB	
CNC(=O)[C@@H]1COC2(CN(C(=O)[C@H]3C[C@@H]3C)C2)CN1CC1CC1	575406187	XURVMXONINCFBW-UBHSHLNASA-N	321.421	0.080	0	40	DCAB	
CCCC(=O)N1CC2(C[C@H](OCC(=O)N(C)C)CS2)C1	575404259	RCTVNISMLOENAR-NSHDSACASA-N	300.424	0.978	0	40	DCAB	
OC[C@@H]1[C@@H](O)[C@@H](O)[C@H](Cc2ccccc2)N1Cc1cscn1	585294904	LKCNVJMYFZDDKG-XUWVNRHRSA-N	320.414	0.653	0	40	DCAB	
Cc1csc(N2CCN(CC(=O)N3CCO[C@@H](C)C3)CC2)n1	47890671	YVUSJWQTEQOZQM-ZDUSSCGKSA-N	324.450	0.821	0	40	DCAB	
CC(C)CN(CC(N)=O)CC(=O)N1CCO[C@H]2CCCC[C@@H]21	52536240	HDKRPAJVMVINFZ-KBPBESRZSA-N	311.426	0.600	0	40	DCAB	
O=c1[nH]c2ccccc2c(=O)n1CCCCN1CCOCC1	53086525	QRGJKVKTVPOZIE-UHFFFAOYSA-N	303.362	0.802	0	40	DCAB	
O=C(NCCn1cccnc1=O)c1cc(-c2cccnc2)on1	828228783	QYLGNNGEDVVMGE-UHFFFAOYSA-N	311.301	0.723	0	40	DCAB	
Cn1ncc2c(N3CCC[C@@H]3C(=O)N3CCOCC3)ncnc21	25570507	NUWPVAJANUDGEP-GFCCVEGCSA-N	316.365	0.191	0	40	DCAB	
c1cc2nnnn2nc1NC[C@]1(N2CCOCC2)CCSC1	29626021	COJBCISDGWFFAT-CYBMUJFWSA-N	321.410	0.139	0	40	DCAB	
O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]2C1=O)C31CC1)c1cccnc1	100052208	YGHPXWCLUHMOKS-ZDEQEGDKSA-N	309.325	0.924	0	40	DCAB	
CN(C)C[C@H]1CO[C@@]2(COCCN(C(=O)C3(F)CC3)C2)C1	1565549448	XEKAVLNLLLSJAN-JSGCOSHPSA-N	300.374	0.684	0	40	DCAB	
Cc1nc(CN2CCCN(CCCS(C)(=O)=O)CC2)no1	69652963	BCJUIPVJSCGNHB-UHFFFAOYSA-N	316.427	0.320	0	40	DCAB	
C[C@@H]1CCCN(C(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)C1	29299293	QLCNFLVIGZUYPS-SNVBAGLBSA-N	316.361	0.504	0	40	DCAB	
Cc1nn(C)cc1CNC(=O)C1CCN(S(C)(=O)=O)CC1	2804804	OMQXFCARLTWUKL-UHFFFAOYSA-N	314.411	0.016	0	40	DCAB	
O=c1c(NCCCO)c(N2CCN(c3ccccc3)CC2)c1=O	101697135	FJEBNVKNKKIYNJ-UHFFFAOYSA-N	315.373	0.404	0	40	DCAB	
Cn1c(=O)c2c(S)nc(-c3ccccc3)nc2n(C)c1=O	101506090	MJCZFXMACLIDEE-UHFFFAOYSA-N	300.343	0.983	0	40	DCAB	
COc1ccc(OC)c(NC(=O)CCn2ccc(=O)[nH]c2=O)c1	11905181	QSKSCWUJYIEOOI-UHFFFAOYSA-N	319.317	0.583	0	40	DCAB	
CCNC(=O)[C@@H](C)NC(=O)Cn1nc(C)c2ccccc2c1=O	33002659	QVHRESBFFYICBQ-LLVKDONJSA-N	316.361	0.346	0	40	DCAB	
Cc1csc(=O)n1CCC(=O)N[C@@H](C)CN1CCOCC1	46888816	AVWFRAHTBRZSIG-NSHDSACASA-N	313.423	0.445	0	40	DCAB	
CS(=O)(=O)N1CCC(NC(=O)NC2CCC(O)CC2)CC1	42961066	IBLHGYZJKNQOGR-UHFFFAOYSA-N	319.427	0.013	0	40	DCAB	
C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1cnn(C)c1)C2=O	25305471	YEYQIEORMVALHO-MEBBXXQBSA-N	319.365	0.859	0	40	DCAB	
O=C1NC[C@H](C(=O)NC[C@@H]2CCCN(Cc3ccccc3)C2)N1	107580500	XEMVDFRYCLXKJJ-LSDHHAIUSA-N	316.405	0.696	0	40	DCAB	
CN1CC[C@H](C(=O)N2CCN(c3nccs3)CC2)CC1=O	44363930	CLNVNMCAFUNXLX-NSHDSACASA-N	308.407	0.660	0	40	DCAB	
CC[C@H](CNC(=O)NC[C@H]1CCS(=O)(=O)C1)N1CCCC1	89943407	AJGOAMAMZXWMCU-CHWSQXEVSA-N	317.455	0.595	0	40	DCAB	
COCCCNC(=O)CNS(=O)(=O)c1ccc(Cl)cc1	2065563	AHXFCHDPFVIVEP-UHFFFAOYSA-N	320.798	0.771	0	40	DCAB	
Cc1csc(N2CCCN(CCC(=O)NC(N)=O)CC2)n1	58147255	NHQKNTYHNOWEMR-UHFFFAOYSA-N	311.411	0.549	0	40	DCAB	
O=C1NCCCC[C@@H]1NC(=O)N1CCN(c2nccs2)CC1	44967954	WOOIXUFWKUWJQS-NSHDSACASA-N	323.422	0.643	0	40	DCAB	
CNC(=O)[C@@H](C)Sc1nnc2n(C)c(=O)c3ccccc3n12	27816851	GMLGACWBNUJTPJ-MRVPVSSYSA-N	317.374	0.808	0	40	DCAB	
CCOC(=O)C1=C(COC(=O)c2cccn2C)NC(=O)N[C@@H]1C	4414940	XNXYYKUAGROHQV-SECBINFHSA-N	321.333	0.700	0	40	DCAB	
C[C@H](CN1CCN(C)CC1)NC(=O)Nn1cnc2ccccc21	71882587	GUDSQVQVRYVEJD-CYBMUJFWSA-N	316.409	0.925	0	40	DCAB	
CC(C)c1nnc2n1CCN(C(=O)[C@@H]1CC(=O)N(C3CC3)C1)C2	71864900	OJHSMNDMEBSSMV-LLVKDONJSA-N	317.393	0.755	0	40	DCAB	
O=C([C@H]1CCCN(c2ncccn2)C1)N1CCCn2ncnc21	71826664	GSWAIVGQYHYKQC-LBPRGKRZSA-N	313.365	0.721	0	40	DCAB	
CC(C)CCS(=O)(=O)CC(=O)N1C[C@H](C(N)=O)CC[C@@H]1C	71829547	BFOGTBWNOFOMDL-NWDGAFQWSA-N	318.439	0.560	0	40	DCAB	
Cc1cc([C@H]2CCCN(C(=O)CN(C)S(C)(=O)=O)C2)n[nH]1	84110508	OLITVUIDZFWDHN-NSHDSACASA-N	314.411	0.316	0	40	DCAB	
CN1C[C@@H](C(=O)N2CCN(c3ccncc3Cl)CC2)CC1=O	95437780	NXOARYIPTJNXDB-NSHDSACASA-N	322.796	0.862	0	40	DCAB	
CC(C)Cn1ncc(C(=O)NCc2n[nH]c(=O)[nH]2)c1C(F)F	95443157	RFBVQEHEEGZJHV-UHFFFAOYSA-N	314.296	0.818	0	40	DCAB	
O=C(CCc1nc2ncccc2[nH]1)NCc1csc(=O)[nH]1	89508659	QYGCBPFIIKQLGA-UHFFFAOYSA-N	303.347	0.957	0	40	DCAB	
Cc1n[nH]c2ncc(C(=O)N3CCN(CC(C)(C)O)CC3)cc12	75133748	PENWKBSUJLVGEL-UHFFFAOYSA-N	317.393	0.795	0	40	DCAB	
Cc1nscc1C(=O)NS(=O)(=O)c1cnc2n1CCC2	408483300	WJFYWNFFUMSBMJ-UHFFFAOYSA-N	312.376	0.713	0	40	DCAB	
CN1C(=O)CO[C@H](C(=O)NCCCO)[C@H]1c1cccc(F)c1	72241746	XXSPPEVCEZCFFH-KGLIPLIRSA-N	310.325	0.223	0	40	DCAB	
C[C@@H]1CN=C(N2CCN(C(=O)CNCC(F)(F)F)CC2)S1	73118461	LOEDXWKEIQTIKC-SECBINFHSA-N	324.372	0.774	0	40	DCAB	
CN(C)C(=O)CN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1ccoc1	96056534	XQQQNCCSCCEQCS-ZIAGYGMSSA-N	305.378	0.933	0	40	DCAB	
CS(=O)(=O)N1CCOC[C@]2(CCN(c3ccccn3)C2)C1	96202281	YOYREFNUPVXJMH-AWEZNQCLSA-N	311.407	0.570	0	40	DCAB	
CC(C)CN1CCC2(C1)CN(S(=O)(=O)c1cn(C)cn1)C2	96202639	PSSNKTLKQUDCIO-UHFFFAOYSA-N	312.439	0.773	0	40	DCAB	
COCCNC(=O)[C@@H]1OCC(=O)N(C)[C@H]1c1ccc(F)cc1	96181738	MDHLHQZMYOXDJB-UONOGXRCSA-N	310.325	0.487	0	40	DCAB	
O=C([C@H]1CO[C@@H]2CN(Cc3ccccn3)C[C@@H]21)N1CCCO1	96219444	SESTXWQARJOOQB-QLFBSQMISA-N	303.362	0.692	0	40	DCAB	
CNc1cncc([C@H]2CCCN2C(=O)CN2CCCC2=O)n1	257341105	ZIVPMCIWZNRBEH-GFCCVEGCSA-N	303.366	0.804	0	40	DCAB	
CC(=O)Nc1ccc(N/C=c2\sc3ncnn3c2=O)cc1	256055484	IFZICFYBZFIPHT-WDZFZDKYSA-N	301.331	0.678	0	40	DCAB	
COc1cc(OC)cc(C(=O)N2CC[C@](O)(CN(C)C)C2)c1	257203199	APAQSLUFUYCEID-INIZCTEOSA-N	308.378	0.842	0	40	DCAB	
Cn1cc(C(=O)NC[C@@](O)(c2ccoc2)c2ccco2)nn1	390826519	NGFBPZDJKWCHED-CQSZACIVSA-N	302.290	0.667	0	40	DCAB	
CNC(=O)C[C@]1(COC)CN(Cc2c(C)cnn2C)CCO1	585276847	RVIFEESDGGWKRQ-OAHLLOKOSA-N	310.398	0.082	0	40	DCAB	
CCS(=O)(=O)NC[C@@H]1CCn2nccc2CN1C1CCC1	585098173	VOUKGMHHSFNFCH-ZDUSSCGKSA-N	312.439	0.949	0	40	DCAB	
COCCN1CC[C@@H]2CN(C(=O)c3ccnc(F)c3)C[C@@H]2C1=O	585107863	WJHMEWKUSFZRFJ-OLZOCXBDSA-N	321.352	0.788	0	40	DCAB	
CNC(=O)C[C@@]1(COC)CN(Cc2c(C)cnn2C)CCO1	585276845	RVIFEESDGGWKRQ-HNNXBMFYSA-N	310.398	0.082	0	40	DCAB	
CCNC(=O)c1cc(Cl)ccc1NC(=O)Cn1cnnn1	67170958	WLIPZHDCEGPBTR-UHFFFAOYSA-N	308.729	0.715	0	40	DCAB	
CS(=O)(=O)N(CC(N)=O)Cc1ccc(Br)cc1	70245569	UQAYYCBLDRMXRG-UHFFFAOYSA-N	321.196	0.696	0	40	DCAB	
Cn1cccc(C(=O)N2CCN(c3nccs3)C(=O)C2)c1=O	1565521795	AKDZBNSVWAMRNT-UHFFFAOYSA-N	318.358	0.331	0	40	DCAB	
COc1cc(/C=c2/sc3ncnn3c2=O)ccc1OC(C)=O	208294	HTYUBHAYUSEDMF-WUXMJOGZSA-N	317.326	0.633	0	40	DCAB	
COCCNC(=O)c1cccc(N2CCCCS2(=O)=O)c1	5439035	JWGAOWBMDCXBSL-UHFFFAOYSA-N	312.391	0.993	0	40	DCAB	
CN(C)c1ccc(O[C@H]2CCN(C(=O)[C@H]3CCOC3)C2)nn1	225448204	DRGYBOFASSFDJT-RYUDHWBXSA-N	306.366	0.559	0	40	DCAB	
Cc1cc(OC2CCN(C(=O)Cn3cncn3)CC2)nc(C)n1	390827305	WOYHCUWZLMYISU-UHFFFAOYSA-N	316.365	0.755	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)[C@H]1Cc2cc(Cl)ccc2O1	31612084	BBCQQEKHJFNFQL-CMPLNLGQSA-N	315.778	0.947	0	40	DCAB	
CCn1cc(C(=O)N2CC[C@@]3(COCC(=O)N(C)C3)C2)cn1	2037984886	QMYFLHICLBEEOB-HNNXBMFYSA-N	306.366	0.224	0	40	DCAB	
O=C(NCC1CC1)[C@@H]1C[C@@]12CCN(C(=O)[C@@H]1[C@H]3COC[C@H]31)C2	1565548458	DHYXRGWDWAQPAG-RKWLLSJHSA-N	304.390	0.644	0	40	DCAB	
C[C@@H]1NC(=O)COC12CCN(C(=O)CCc1ccc[nH]1)CC2	1565552967	FHNGBAAXOLWGGP-LBPRGKRZSA-N	305.378	0.843	0	40	DCAB	
O=C(NC1CC1)[C@@H]1CN(C(=O)[C@@H]2[C@H]3COC[C@H]32)C[C@H]2OCC[C@H]21	1565544765	QNVGSDBTTCUULN-XWSJDDSLSA-N	320.389	0.021	0	40	DCAB	
COCCNC(=O)C(=O)Nc1ccc(N2CCCC2=O)c(C)c1	10220935	MMQVGRJVTAUQNP-UHFFFAOYSA-N	319.361	0.823	0	40	DCAB	
COc1ccc(CCNC(=O)C(=O)Nc2ccon2)cc1OC	10326264	UPHNZMNIXSJIME-UHFFFAOYSA-N	319.317	0.989	0	40	DCAB	
CCOCC(=O)N[C@H]1CCc2onc(CN3CC[C@@H](O)C3)c2C1	2055730245	PDZSSESKPCQVJY-NWDGAFQWSA-N	323.393	0.251	0	40	DCAB	
O=C(C1=NN[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12)c1ccco1	103540700	VOKDMUBTCYKEKH-AAEUAGOBSA-N	309.281	0.980	0	40	DCAB	
Cc1ccsc1[C@@H](O)CNS(=O)(=O)c1cnn(C)c1	206699620	MSGHOGKCHCDRTG-JTQLQIEISA-N	301.393	0.802	0	40	DCAB	
CN(C)C(=O)CNC(=O)C1CCN(C(=O)OC(C)(C)C)CC1	8359415	BSNZIYZQFDPOJO-UHFFFAOYSA-N	313.398	0.838	0	40	DCAB	
O=C(CCn1nnc2ccccc2c1=O)NC[C@H]1CCOC1	41371664	NARGFTNZPBCHTM-LLVKDONJSA-N	302.334	0.334	0	40	DCAB	
CCN1CCC(NC(=O)CN2CCC[C@@H]2Cn2cncn2)CC1	69620727	AYYPGJVPMCYGTD-OAHLLOKOSA-N	320.441	0.343	0	40	DCAB	
O=C(Cn1nnc(COc2ccccc2)n1)NC[C@@H]1CCOC1	41938884	UATRKAGTAMMULG-LBPRGKRZSA-N	317.349	0.405	0	40	DCAB	
CCOC(=O)/C=c1/[nH]c(=O)/c(=C/c2ccc(OC)cc2)s1	105739502	PYJSLRUUOZMBQZ-JMVBYTIWSA-N	305.355	0.617	0	40	DCAB	
CNc1snc(C)c1C(=O)O[C@H](C)C(=O)N1CCNC1=O	24535142	OEERQHVULOJFRD-SSDOTTSWSA-N	312.351	0.590	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)N2C[C@@H](C)O[C@H](C)C2)n(C)c1	25434347	LRUUXGLLRGPPFO-NXEZZACHSA-N	315.395	0.183	0	40	DCAB	
O=C(CN1CCC(c2ccnn2CCO)CC1)NCC1CC1	58298986	ITEUGEVPQLHDIM-UHFFFAOYSA-N	306.410	0.581	0	40	DCAB	
CS(=O)(=O)N1CCC(C(=O)n2nc(N)c3ccccc32)CC1	58357659	WBRKJSJNSANLOZ-UHFFFAOYSA-N	322.390	0.930	0	40	DCAB	
CCCNC(=O)CNC(=O)c1nn(-c2ccccc2)nc1C	8405954	IPEVNKMZKIBOSS-UHFFFAOYSA-N	301.350	0.832	0	40	DCAB	
CC1=C(C(N)=O)[C@H](c2cccnc2)N2NC(CCCO)=NC2=N1	4030417	VHMLZPCNAVUNNS-ZDUSSCGKSA-N	314.349	0.243	0	40	DCAB	
CN1C(=O)CO[C@H]2CN(Cc3ccc(S(C)(=O)=O)cc3)C[C@H]21	67897270	RGPRGQDOTXPIHF-KGLIPLIRSA-N	324.402	0.132	0	40	DCAB	biogenic,in-vitro
C[C@H](O)CN1CCN(C[C@H](O)c2cc(F)ccc2F)CC1	70036375	NZGGYERQOISOST-NHYWBVRUSA-N	300.349	0.997	0	40	DCAB	
C[C@H](CNc1cncc(-n2cccn2)n1)N1CCN(C)CC1	71899576	YYXCXCHTDSZKKR-CYBMUJFWSA-N	301.398	0.710	0	40	DCAB	
NC(=O)c1cnn2c1NC[C@@H](CNCCc1cccs1)C2	71888668	MATYSCISGGXYRB-SNVBAGLBSA-N	305.407	0.918	0	40	DCAB	
CCNC(=O)NC(=O)CN1CCC[C@H]([C@H](O)c2nccn2C)C1	89977470	ZMXXBDUHWVIVFQ-AAEUAGOBSA-N	323.397	0.011	0	40	DCAB	
Cc1ccc([C@@H]2[C@H](C(=O)O)CC(=O)N2CCN2CCOCC2)o1	72275685	PMRFGSZHFGWGPE-DOMZBBRYSA-N	322.361	0.894	0	40	DCAB	
COc1cccc(NC(=O)NCCCN2CCNC(=O)C2)c1	95455372	VGNVLHIFHFIDHF-UHFFFAOYSA-N	306.366	0.639	0	40	DCAB	
COCCOc1ccc(S(=O)(=O)N2CCN[C@H](C)C2)cc1	88059713	LPVKSKAHOFVDGJ-GFCCVEGCSA-N	314.407	0.694	0	40	DCAB	
CN(C)C(=O)[C@@H](Cc1ccccc1)Nc1ccc2nnnn2n1	95975498	UVOGRXXVVFZTQG-GFCCVEGCSA-N	311.349	0.631	0	40	DCAB	
COc1cc2c(cc1OC)CN(C(=O)[C@H](C)n1cnnn1)CC2	524733135	YFOSTGMAHNRSPF-JTQLQIEISA-N	317.349	0.836	0	40	DCAB	
COC(=O)Cn1nc2n(c1=O)C(=O)N(c1ccc(F)cc1)C2	1547201213	PUCSMVXEYXYZTM-UHFFFAOYSA-N	306.253	0.345	0	40	DCAB	
CC[C@H](C)NC(=O)Cn1nnc2cc3c(cc2c1=O)OCCO3	32647392	XEPFWXMZXQQFRQ-VIFPVBQESA-N	318.333	0.477	0	40	DCAB	
CS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(CN)C(=O)O	218513168	RDFWXNYOFZFOBN-JBLDHEPKSA-N	303.767	0.880	0	40	DCAB	
CCc1nnc(Cn2cc(S(=O)(=O)N(C)C)ccc2=O)o1	31711516	IFTHLQVXZPMRDQ-UHFFFAOYSA-N	312.351	0.092	0	40	DCAB	
NS(=O)(=O)Cc1cccc(Nc2ncnc3[nH]ncc23)c1	41121130	JGZIFLMYCUEHGI-UHFFFAOYSA-N	304.335	0.885	0	40	DCAB	
COCC(=O)N1CCc2ncnc(-c3cnn(C)c3)c2CC1	96255224	YTPFMGRYIHGRDV-UHFFFAOYSA-N	301.350	0.451	0	40	DCAB	
CCN1C[C@H]2CCN(C(=O)c3ccncc3)CC[C@H]2S1(=O)=O	96145523	NCJPKUWIHRGTOO-ZIAGYGMSSA-N	323.418	0.968	0	40	DCAB	
Cc1nn(C)c2sc(C(=O)N3CCS(=O)(=O)CC3)cc12	96404134	JGCWOHCMKDEFSF-UHFFFAOYSA-N	313.404	0.814	0	40	DCAB	
CC(=O)N1CCC2(C1)CN(S(=O)(=O)c1cccs1)C2	96070874	PDYWZBZULKNVNQ-UHFFFAOYSA-N	300.405	0.991	0	40	DCAB	
CN(CCCC(=O)N1CCN(C)[C@@H](C(N)=O)C1)c1ccccc1	257317914	VLROUZIZOCJJKN-OAHLLOKOSA-N	318.421	0.531	0	40	DCAB	
O=C(N[C@@H]1CN(CC2CCCCC2)C[C@H]1O)c1cnccn1	257215493	CQJGXQBKSFCOCA-HUUCEWRRSA-N	304.394	0.832	0	40	DCAB	
CCc1cc(C(=O)N2CC[C@H](N3CCNCC3)C2)cc(O)n1	262251649	IRGYVDFGVHFVFP-AWEZNQCLSA-N	304.394	0.469	0	40	DCAB	
CC(=O)N1CCC[C@H]1C(=O)N1CCN(Cc2cc(C)no2)CC1	53354433	KAGMVPVLJPFWOX-HNNXBMFYSA-N	320.393	0.638	0	40	DCAB	
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1)C(=O)O	36975341	FOTJLPRJSCCHQZ-AXFHLTTASA-N	320.411	0.274	0	40	DCAB	
C[C@@H]1CCc2c(sc3ncn4c(=O)n(CC(N)=O)nc4c23)C1	12132209	CXAIWECIVRBUMA-SSDOTTSWSA-N	317.374	0.716	0	40	DCAB	
CCCC(=O)NCC(=O)Nc1cnc(N2CCN(C)CC2)nc1	207976823	JKAFORGFEDLVCS-UHFFFAOYSA-N	320.397	0.083	0	40	DCAB	
CC(=O)N1CCN(Cc2cncs2)C[C@@H](C(=O)N(C)C)C1	607854229	DFNFEAOFQKDQAB-GFCCVEGCSA-N	310.423	0.512	0	40	DCAB	
O=C(NCCOCCN1C(=O)CCC1=O)OCC(F)(F)F	575619909	PLIWZFNAOXCNIF-UHFFFAOYSA-N	312.244	0.441	0	40	DCAB	
COc1cc(OC)nc(N2CCN(c3nccc(C)n3)CC2)n1	1888843815	BXELRBYASPNTMF-UHFFFAOYSA-N	316.365	0.919	0	40	DCAB	
O=S(=O)(NC1CCN(c2nccn3nccc23)CC1)C1CC1	1888875573	GMICKFULUJMZLW-UHFFFAOYSA-N	321.406	0.780	0	40	DCAB	
Cc1ncnc(N2CCO[C@@H](C(=O)N3CCOCC3)C2)c1C	1889101229	XBNZJACVIVQWEV-CYBMUJFWSA-N	306.366	0.157	0	40	DCAB	
COCCN[C@@H]1CSC2(C1)CN(C(=O)c1cc(C)nn1C)C2	2056223704	BHZAFRKUEJWOHJ-LBPRGKRZSA-N	324.450	0.665	0	40	DCAB	
CC1CC(C(=O)N2C[C@H]3CN(c4cncnc4)C(=O)[C@H]3C2)C1	1565550381	BFOIKVXUAQCSEF-BUCSNLDVSA-N	300.362	0.944	0	40	DCAB	
Cn1/c(=N\C(=O)CN2C(=O)CCC2=O)sc2ccccc21	12560588	WZIJJUMQBBYZJI-CCEZHUSRSA-N	303.343	0.816	0	40	DCAB	
O=C1[C@H]2CCCN2c2ncccc2N1CC1(O)CCNCC1	19346550	WYXXIHMZNVHQKI-CYBMUJFWSA-N	302.378	0.512	0	40	DCAB	
Cc1cccc(OCC(=O)N2CCN(C(=O)CC(=O)O)CC2)c1	2456356	OKSDZSBPWLCNAG-UHFFFAOYSA-N	320.345	0.519	0	40	DCAB	
O=C(O)CN1C(=O)S[C@@H](Nc2ccccc2C(=O)O)C1=O	2441455	ZJJRTEOOOLTFRN-SECBINFHSA-N	310.287	0.903	0	40	DCAB	
COCCN[C@@H](CC(=O)Nc1ccc(N(C)C)cc1)C(=O)O	6356926	GCRBPJHKCPREGO-ZDUSSCGKSA-N	309.366	0.770	0	40	DCAB	
COC(=O)c1sc2nc(CN3CCOCC3)[nH]c(=O)c2c1C	21822464	QQECQENFNFEJCQ-UHFFFAOYSA-N	323.374	0.912	0	40	DCAB	
CS(=O)(=O)N1CCN(c2ccccc2-n2cnnc2)CC1	57327845	JLDHWQAKIJFCHZ-UHFFFAOYSA-N	307.379	0.349	0	40	DCAB	
C[C@H](OC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(N)=O	7977917	IZTMDCRUUZRUTJ-YFKPBYRVSA-N	306.727	0.018	0	40	DCAB	
O=C(c1cnccn1)N1CCN(C(=O)N2CCCCC2)CC1	22476444	BTSXRTZGRGJKEB-UHFFFAOYSA-N	303.366	0.840	0	40	DCAB	
COc1cccc(N2C[C@@H](C(=O)NC(C)(C)C(N)=O)CC2=O)c1	57051006	UUKZRJZVDZQTRT-JTQLQIEISA-N	319.361	0.428	0	40	DCAB	
C[C@H]1CN(C[C@@H](O)Cn2nc(-c3ccco3)oc2=O)C[C@@H](C)O1	106830557	BZICFCPHWAXTFG-GRYCIOLGSA-N	323.349	0.566	0	40	DCAB	
CC(C)c1nc2n(n1)C[C@H](NCCCS(C)(=O)=O)CC2	89893733	GUTWKGUWYMPERQ-LLVKDONJSA-N	300.428	0.741	0	40	DCAB	
CC[C@]1(c2ccc(OC)c(OC)c2)NC(=O)N(CC(=O)O)C1=O	57842212	RBDYSGSIXDYPMX-OAHLLOKOSA-N	322.317	0.946	0	40	DCAB	
COc1ccc(F)cc1C(=O)NC[C@@H]1CCS(=O)(=O)C1	44908026	DTGCTBWEXAHEEN-VIFPVBQESA-N	301.339	0.999	0	40	DCAB	
COc1ccc(OC)c(C(=O)N[C@H](C)C(=O)N2CCOCC2)c1	58406963	AJZUPSPHYGFJQW-LLVKDONJSA-N	322.361	0.681	0	40	DCAB	
C[C@H]1CCCN(C(=O)COC(=O)CN(C)c2ncccn2)C1	58761954	PUCMSQIPTAYPRY-LBPRGKRZSA-N	306.366	0.715	0	40	DCAB	
CN1C[C@H](C(=O)N2CCN(Cc3ccccc3F)CC2)CC1=O	28427634	CEEMOTOOIXPUNA-CQSZACIVSA-N	319.380	0.948	0	40	DCAB	
O=C(O)/C=C/C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	3308041	HAHZRPHGEPKIEE-VOTSOKGWSA-N	324.358	0.160	0	40	DCAB	
CCCNC(=O)NC(=O)CSc1nnnn1-c1ccccc1	3427549	SJOUWOQOQRZBBM-UHFFFAOYSA-N	320.378	0.990	0	40	DCAB	
Cc1cnn(C[C@H]2CN(CC(=O)Nc3nccs3)CCO2)c1	69452118	KTMMPKSRXRCNRA-GFCCVEGCSA-N	321.406	0.988	0	40	DCAB	
NC(=O)[C@H]1CN([C@@H](C(=O)NC2CC2)c2ccc(F)cc2)CCO1	65263349	KRMSRAUSMRJEOF-ZIAGYGMSSA-N	321.352	0.332	0	40	DCAB	
O=C(Cn1ncc2ccccc2c1=O)N[C@H]1CCc2nccn2C1	65593292	VPNTYLPNQSZVDV-ZDUSSCGKSA-N	323.356	0.724	0	40	DCAB	
COCc1cc(=O)n(CC(=O)NC(C)C)c(N2CCCC2)n1	67256958	XLOUMJIAMSKYPH-UHFFFAOYSA-N	308.382	0.515	0	40	DCAB	
Cc1cnn(C[C@H]2CCCCN2C(=O)c2ccc(=O)n(C)n2)c1	71865658	RVAZAPLTJVHCAF-CYBMUJFWSA-N	315.377	0.980	0	40	DCAB	
COC(=O)c1ncn(CC(=O)NC[C@@H]2Cc3ccccc3O2)n1	83897575	HKJVBVTYPRNJDQ-NSHDSACASA-N	316.317	0.185	0	40	DCAB	
CCn1ccnc1CN1CC[C@@]2(C1)NC(=O)N(C(C)C)C2=O	83843617	WYRPDWWNULZJNK-HNNXBMFYSA-N	305.382	0.808	0	40	DCAB	
COCCN1C[C@@H](C(=O)Nc2ccc3[nH]ncc3c2)CC1=O	78258464	ONVHWUZAOPTAMX-NSHDSACASA-N	302.334	0.996	0	40	DCAB	
CN(C)c1cc(CNC(=O)N2CCC(C(N)=O)CC2)ccn1	89323002	VVWOOXJMMYNAPQ-UHFFFAOYSA-N	305.382	0.555	0	40	DCAB	
O=C(O)/C=C\C(=O)Nc1cccc(NC(=O)/C=C/C(=O)O)n1	31628663	LZQLSHORWWMPCB-XGXWUAJZSA-N	305.246	0.240	0	40	DCAB	
CCNc1ccc(C(=O)O)cc1S(=O)(=O)NCCOC	217705830	QOVUELXJVLOIRV-UHFFFAOYSA-N	302.352	0.741	0	40	DCAB	
O=C(N[C@H]1[C@H](O)[C@H](O)C[C@@H]1c1ccncc1)C1CCOCC1	72321618	HGHVXTNWBJQJNK-KBUPBQIOSA-N	306.362	0.202	0	40	DCAB	biogenic,in-vitro
CN(C)c1nc([C@@H]2CCN(C(=O)c3ccccn3)C2)cc(=O)[nH]1	72395204	FEEWBRFFRMIGEF-LLVKDONJSA-N	313.361	0.861	0	40	DCAB	
Cc1nn(C)c2cnn([C@@H](C)C(=O)NCC(=O)N3CCCC3)c12	40714959	VIHTYFRDEHQQCE-NSHDSACASA-N	318.381	0.378	0	40	DCAB	
COCC[C@H](CO)NC(=O)NC[C@H]1N(C)CCCC1(C)C	225585072	YFQDUVWOVLNMGY-CHWSQXEVSA-N	301.431	0.803	0	40	DCAB	
CCOC[C@@H]1CN(C(=O)c2cnccn2)Cc2cnn(C)c21	96060084	FUDACMYBWSUMOU-LBPRGKRZSA-N	301.350	0.986	0	40	DCAB	
Cc1noc([C@@H]2C[C@H]3OCC[C@H]3N(S(=O)(=O)C3CC3)C2)n1	96064931	NBNBGVOQZYJIAE-YUSALJHKSA-N	313.379	0.817	0	40	DCAB	
CCS(=O)(=O)N1CC[C@H]2OCC[C@@]2(c2nnc(C)o2)C1	96038820	PHJWUCPOQVIRAO-ZYHUDNBSSA-N	301.368	0.460	0	40	DCAB	
O=C(NCC1CC1)[C@@]12CCCN(c3ncccn3)[C@@H]1CNC2	96251185	RJSSJLMYLDEGQC-CZUORRHYSA-N	301.394	0.561	0	40	DCAB	
CC(C)CN1CC2(C1)CN(C(=O)C(C)C)C[C@@H]1COCCN12	604381878	SOYZTYIMFPGBIX-OAHLLOKOSA-N	309.454	0.896	0	40	DCAB	biogenic,in-vitro
Nc1nccnc1[C@@H]1CN(C(=O)CCCn2ccnc2)CCO1	257269574	MQNPLMXIGZQACW-LBPRGKRZSA-N	316.365	0.636	0	40	DCAB	
CCCc1cc(C(=O)N2CC[C@@H]3NC(=O)CO[C@H]3CC2)no1	257207515	BICQPQDUCQAQFS-AAEUAGOBSA-N	307.350	0.747	0	40	DCAB	
CN(C)c1nccnc1[C@H]1CN(C(=O)c2ccon2)CCO1	257343759	ZUGZQEABQZIVSV-LLVKDONJSA-N	303.322	0.744	0	40	DCAB	
O=C(NC1(CO)CCOCC1)c1ccnc(-c2cncnc2)c1	257218275	DCMXDGPPLYVXLN-UHFFFAOYSA-N	314.345	0.810	0	40	DCAB	
CCc1noc(CCC(=O)N(C)[C@@H]2CCC[C@@H](OC)[C@@H]2O)n1	257278406	OCDAPDSIRZREHF-UEKVPHQBSA-N	311.382	0.951	0	40	DCAB	
O=C(N[C@@H]1CCN(c2ccc3nncn3n2)C1)c1ccccn1	390830585	MBEOCZARSYKOSZ-LLVKDONJSA-N	309.333	0.528	0	40	DCAB	
CNS(=O)(=O)c1ccc(N[C@H](C)COC)c(C(=O)O)c1	13277201	LAFNKWKNGMJXTE-MRVPVSSYSA-N	302.352	0.740	0	40	DCAB	
COc1ccccc1C(=O)N1CCC2(CC1)NC(=O)N(C)C2=O	16915597	UUBKIEZVFSCBRO-UHFFFAOYSA-N	317.345	0.852	0	40	DCAB	
CC(C)Cc1nc2n(n1)[C@H](C(=O)NC[C@@H]1CCCO1)CC(=O)N2	17055766	OXTLGQYEDJRXAX-QWRGUYRKSA-N	321.381	0.655	0	40	DCAB	
COc1nn(C)cc1C(=O)N1CC[C@H](Oc2ccc(C)nn2)C1	225424747	CVUMTLOZEBCUNP-NSHDSACASA-N	317.349	0.821	0	40	DCAB	
Cc1cc(C(=O)NCc2nnn(C)n2)c(C)n1[C@H]1CCOC1	529203044	LVQJEYSTFMDRAR-NSHDSACASA-N	304.354	0.520	0	40	DCAB	
Cc1cc(=O)n2c(n1)SC[C@@H]2CC(=O)NC[C@@H]1CCCO1	14031530	DKVMIDYWKHBMHK-QWRGUYRKSA-N	309.391	0.884	0	40	DCAB	
NC(=O)C1CCN(C(=O)c2n[nH]cc2Br)CC1	28232947	DFKUREIQIDFTSM-UHFFFAOYSA-N	301.144	0.510	0	40	DCAB	
Cn1cnc(C(=O)N2CC[C@H]3CN(Cc4cccnc4)C[C@H]32)n1	1075760793	FBGGBESGUBWLAQ-UONOGXRCSA-N	312.377	0.557	0	40	DCAB	
Cc1cc(C)nc(N2CCO[C@]3(CO[C@H](C(=O)N(C)C)C3)C2)n1	1565543407	QVWPWSJERDZBKY-BBRMVZONSA-N	320.393	0.546	0	40	DCAB	
Cc1cc(S(=O)(=O)NCCn2ncccc2=O)ccc1F	11856395	FVBXWAGLVXQMGQ-UHFFFAOYSA-N	311.338	0.669	0	40	DCAB	
O=C(/C=C/c1ccco1)N1CCC(N2C(=O)COCC2=O)CC1	575617955	BTDHWBDDVDAVBT-ONEGZZNKSA-N	318.329	0.669	0	40	DCAB	
O=C1N[C@@H](Cc2ccccc2)C(=O)N1CCN1CCOCC1	20517490	LFGSCEHQMJXJHM-AWEZNQCLSA-N	303.362	0.482	0	40	DCAB	
COc1ccc(NC(=O)CSc2nncn2N)c(OC)c1	300168	HIBQDBZHQFWFPJ-UHFFFAOYSA-N	309.351	0.740	0	40	DCAB	
O=C(Cc1ccc(-n2cccn2)cc1)N[C@H]1CCS(=O)(=O)C1	40529733	NKIUGJUGOOKOLK-ZDUSSCGKSA-N	319.386	0.718	0	40	DCAB	
CN(Cc1cnn(-c2ccccc2)n1)[C@@H]1CCS(=O)(=O)C1	40540092	ZPELCLIOHQANHI-CQSZACIVSA-N	306.391	0.886	0	40	DCAB	
O=C(Cc1ccc(-n2cccn2)cc1)N[C@@H]1CCS(=O)(=O)C1	40529730	NKIUGJUGOOKOLK-CYBMUJFWSA-N	319.386	0.718	0	40	DCAB	
Cc1cc(C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)on1	31718740	RAYSOSTZYGJOGK-UHFFFAOYSA-N	301.306	0.567	0	40	DCAB	
O=C(NC[C@@]1(O)CCOC1)c1ncccc1OCC(F)(F)F	89773184	HALNMUIEDZMBBZ-LBPRGKRZSA-N	320.267	0.904	0	40	DCAB	
CCOC(=O)CN1CCC(C(=O)N2C[C@@H](C)O[C@H](C)C2)CC1	51764757	NJESQKRSJYZCLP-CHWSQXEVSA-N	312.410	0.897	0	40	DCAB	
CCc1ccc(N2C[C@@H](C(=O)NCC(=O)OC)CC2=O)cc1	21449720	DOQICXRHQVZUMJ-LBPRGKRZSA-N	304.346	0.891	0	40	DCAB	
CN(CC(=O)NC(C)(C)C)C(=O)c1ccc(-n2cnnn2)cc1	32879681	VKYGNDBFHYTCJS-UHFFFAOYSA-N	316.365	0.649	0	40	DCAB	
Cc1cc(NC(=O)NCCc2ccc(S(N)(=O)=O)cc2)no1	9576506	QEKHFTHAXCXSEQ-UHFFFAOYSA-N	324.362	0.995	0	40	DCAB	
O=C(NCCN1CCCC1)[C@@H](Cc1ccccc1)n1cnnn1	41905337	MZLCQWNZPZRYRW-OAHLLOKOSA-N	314.393	0.669	0	40	DCAB	
COc1ccc(CNC(=O)[C@@H](C)N2CCN(CCO)CC2)cc1	43305555	YHXBWKQEFMLJDN-CQSZACIVSA-N	321.421	0.310	0	40	DCAB	
Cc1csc(N2CCN(c3ccc4nnnn4n3)CC2)n1	24659318	QVXQDGHPCSDRHO-UHFFFAOYSA-N	302.367	0.611	0	40	DCAB	
CN1CC[C@@H](C(=O)N2CCN(Cc3cccnc3)CC2)CC1=O	44365794	LYVRQERUQDUYOL-OAHLLOKOSA-N	316.405	0.594	0	40	DCAB	
CCOC(=O)[C@@H]1CCCN(CCN2C(=O)NC(C)(C)C2=O)C1	26898123	LZGWVFHDPJDBQA-LLVKDONJSA-N	311.382	0.592	0	40	DCAB	
CN1CC[C@H](NC(=O)Cn2cnnn2)[C@H]1c1ccc(F)c(F)c1	108460748	YJZSPVYSNXJXGG-GXTWGEPZSA-N	322.319	0.513	0	40	DCAB	
O=C(NC[C@H]1CCS(=O)(=O)C1)c1cnc2ccccc2n1	44457226	JSLZTPYRBBAGOJ-SNVBAGLBSA-N	305.359	0.794	0	40	DCAB	
C[C@H]1COCCN1C(=O)C1=NN(c2ccccc2)[C@@H](C(N)=O)C1	44912278	ZPQGUYDSTHOOCH-SMDDNHRTSA-N	316.361	0.354	0	40	DCAB	
CN(C)c1nc(N)nc(CS(=O)(=O)c2ccccc2F)n1	44948441	HDEGHIAFVSXCEN-UHFFFAOYSA-N	311.342	0.633	0	40	DCAB	
O=C(CN1CCO[C@H](Cn2cncn2)C1)NCc1cccs1	70006217	KEKMIKDCTLMDAC-LBPRGKRZSA-N	321.406	0.357	0	40	DCAB	
O=C(CN1CCO[C@H](Cn2cccn2)C1)Nc1cccnc1	69376784	FELXAFJLZFMSCY-AWEZNQCLSA-N	301.350	0.618	0	40	DCAB	
CC(C)[C@@H](NC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)C(N)=O	69844421	PUMQJBXNRUZVRU-NTZNESFSSA-N	323.393	0.178	0	40	DCAB	
Cc1nnc2n1CCN(Cc1csc(CC(=O)N(C)C)n1)C2	69484914	GBDNJMNYXRUWJE-UHFFFAOYSA-N	320.422	0.690	0	40	DCAB	
CC(C)NC(=O)CNC(=O)c1ccc2c(c1)NC(=O)CS2	14181776	DQJNQYHWDGLDRG-UHFFFAOYSA-N	307.375	0.985	0	40	DCAB	
Cc1cc(NC(=O)[C@@H](C)N2CCO[C@H](Cn3cncn3)C2)no1	69901835	TXOIFWFVIJVBIU-NEPJUHHUSA-N	320.353	0.303	0	40	DCAB	
O=C(CN1C(=O)[C@@H]2CCCN2C1=O)Nc1ccc2c(c1)OCO2	18408188	GSFOZAHVYVYEPN-JTQLQIEISA-N	317.301	0.780	0	40	DCAB	
CC[C@@H](C)NC(=O)COC(=O)c1ccc(OCC(N)=O)cc1	7581082	LLZDYVCFKQIWEQ-SNVBAGLBSA-N	308.334	0.622	0	40	DCAB	
CCOC(=O)N1CCC(NC(=O)COC(=O)C(C)(C)O)CC1	71853913	GKIQNGFHRGILMS-UHFFFAOYSA-N	316.354	0.038	0	40	DCAB	
COCCCNC(=O)[C@@H](C)N[C@@H]1CCCN(c2cccnn2)C1	71859691	IQVMJDSZVDMASS-ZIAGYGMSSA-N	321.425	0.576	0	40	DCAB	
Cc1nccn1C[C@@H]1CCCN1S(=O)(=O)c1cn(C)cn1	76050194	HTXZJNYFQLXZKT-LBPRGKRZSA-N	309.395	0.778	0	40	DCAB	
Cc1n[nH]c([C@H]2CN(Cc3nnc(C4CC4)n3C)CCO2)n1	72300120	ZUJLSPRPCXRDNL-LLVKDONJSA-N	303.370	0.693	0	40	DCAB	
O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1ccon1	95431040	VZPKMDRRWUCVAG-CQSZACIVSA-N	301.346	0.824	0	40	DCAB	
Cc1c(C(=O)N2CC(O)C2)nnn1-c1cccc2cnccc12	89556335	XNYNQVOCMDEXLJ-UHFFFAOYSA-N	309.329	0.941	0	40	DCAB	
Cn1cc(CNC(=O)N2CCC[C@@H](CN3CCOCC3)C2)cn1	69931887	ZABRKGGIABKSCC-AWEZNQCLSA-N	321.425	0.674	0	40	DCAB	
COC(=O)[C@@H](C)N(C(=O)C(C)(C)C)[C@@H]1CCS(=O)(=O)C1	32641297	HPZDCJUKMKHBBP-NXEZZACHSA-N	305.396	0.610	0	40	DCAB	
C[C@@H](CNC(=O)NC[C@H]1CN(C)CCN1C)Oc1ccccc1	73060660	VGJGUROWVVBEIT-GJZGRUSLSA-N	320.437	0.999	0	40	DCAB	
COc1ccccc1C(=O)[N+]1=C2C=c3ccccc3=C(O)N2CC1	32124536	ZFOHOJHWEHUKSR-UHFFFAOYSA-O	321.356	0.680	0	40	DCAB	
CN(C)CC(=O)N1CC[C@]2(C[C@H](OCc3cccnc3)CO2)C1	96209485	BYLCZYRSLXPSTK-RDJZCZTQSA-N	319.405	0.920	0	40	DCAB	
CN(C)C[C@H]1CO[C@]2(COCCN(C(=O)c3cccnc3)C2)C1	96240639	KGCWFNNVWGAQNJ-WMLDXEAASA-N	319.405	0.891	0	40	DCAB	
CN1CCN(C(=O)Cc2ccc3c(c2)CCC3)C[C@H](C(N)=O)C1	257342702	ZPUBTUGKCNNQSD-MRXNPFEDSA-N	315.417	0.593	0	40	DCAB	
CC(=O)N1C[C@H](c2ccccc2)[C@H]2CN(CC(N)=O)CC[C@H]21	257291304	QGLFABDTBFJNPM-BZUAXINKSA-N	301.390	0.808	0	40	DCAB	
CNc1nc([C@H]2CCN(S(=O)(=O)N(C)C)C2)cn2cccc12	257284812	PEKRMHXJXZEPTH-NSHDSACASA-N	323.422	0.972	0	40	DCAB	
Cn1nnnc1SCC(=O)Nc1cnn(C2CCOCC2)c1	96123321	WSYWYDKOWSWVOO-UHFFFAOYSA-N	323.382	0.489	0	40	DCAB	
O=C(Cn1cnc2ccccc2c1=O)N1CCc2ncncc2C1	96122834	NHYQGDLMWNHBHY-UHFFFAOYSA-N	321.340	0.771	0	40	DCAB	
COCC(=O)N1CCN(c2ncc(Br)cn2)CC1	43057522	RAOJLEAYRHHMPM-UHFFFAOYSA-N	315.171	0.534	0	40	DCAB	
CC(C)n1nccc1NC(=O)NC1CCN(CC(N)=O)CC1	43451364	QVRASQNOWRSNDV-UHFFFAOYSA-N	308.386	0.535	0	40	DCAB	
COc1nn(C)cc1C(=O)N1CCC(C(=O)N2CCCC2)CC1	49030464	GNBWGUHIZAQNAE-UHFFFAOYSA-N	320.393	0.903	0	40	DCAB	
Cc1nn2c(=O)cc(CN(CC(N)=O)C3CCCC3)nc2s1	52826706	NICUGFLYURZYBQ-UHFFFAOYSA-N	321.406	0.689	0	40	DCAB	
CS(=O)(=O)CCN1C(=O)N[C@@]2(CCc3ccccc32)C1=O	53140011	WQHYTMVTRZKZEX-CQSZACIVSA-N	308.359	0.425	0	40	DCAB	
Cn1nc2c(cc1=O)C[C@H](NC(=O)c1cc(C3CC3)on1)CC2	225787479	CDBVUUBONPDYRD-LLVKDONJSA-N	314.345	0.933	0	40	DCAB	
COc1cccc([C@H]2CO[C@]3(C2)CN(C(=O)CN)C[C@H]3O)c1	643551126	JUWQTJFILRKRNB-XNRPHZJLSA-N	306.362	0.100	0	40	DCAB	
CCN=c1ccnc(N2CCN(c3ncnc4[nH]ccc34)CC2)[nH]1	1889149145	GHABMAHBNNRQEW-UHFFFAOYSA-N	324.392	0.928	0	40	DCAB	
COCC(=O)N1CC[C@@H]2OCC(=O)N(c3ccccc3)C[C@H]2C1	2037978210	IKAIRBOZHJGOEI-HIFRSBDPSA-N	318.373	0.913	0	40	DCAB	
Cc1cnc(C(=O)N2CC[C@@]3(COCC(=O)N(C)C3)C2)cn1	2037985016	VBAGEDJSHVAXEL-HNNXBMFYSA-N	304.350	0.106	0	40	DCAB	
Cc1cc(C(=O)NCC2CCN(C)CC2)c2c(=O)[nH]n(C)c2n1	101522663	MJKJAKWLKOHCMY-UHFFFAOYSA-N	317.393	0.642	0	40	DCAB	
CC(C)NC[C@@H](O)C(=O)N[C@@H](C)[C@@H]1COc2ccccc2O1	4024391	NOLYDRWVAQOLDK-ZOWXZIJZSA-N	308.378	0.690	0	40	DCAB	
Cn1c(Cn2nnc3ccccc32)nnc1SCC(=O)O	4167805	YUWLSCUUONPPBT-UHFFFAOYSA-N	304.335	0.785	0	40	DCAB	
COc1cc2c(cc1OC)CN(C(=O)CN1CCOCC1)CC2	20940070	CUVOEEGVXDVMEA-UHFFFAOYSA-N	320.389	0.921	0	40	DCAB	
COc1cccc(N2CCN(C(=O)C3=NNC(=O)CC3)CC2)c1	7983789	PJVVXXGXUXUZRR-UHFFFAOYSA-N	316.361	0.610	0	40	DCAB	
C[C@@H]1CCCN(CCCNS(=O)(=O)c2cnn(C)c2)C1	46034423	CEMRXSLSNCIACQ-GFCCVEGCSA-N	300.428	0.820	0	40	DCAB	
CN1C[C@@H](C(=O)NCCc2ccc3c(c2)OCCO3)CC1=O	46141791	UOZZWZTXPUVDOC-LBPRGKRZSA-N	304.346	0.595	0	40	DCAB	
C[C@H](C(=O)NC(N)=O)N(C)Cc1ccc(C(=O)NC2CC2)cc1	32804166	FDVZZDSNZCGECW-SNVBAGLBSA-N	318.377	0.594	0	40	DCAB	
C[C@]1(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)CCS(=O)(=O)C1	100838746	YEHHJPKSHIPXOT-VITBEWHZSA-N	313.375	0.203	0	40	DCAB	
CS(=O)(=O)N1CC[C@@H](c2nnc3ccc(C(=O)O)cn23)C1	106685670	HWKZYRXETGTVGX-MRVPVSSYSA-N	310.335	0.176	0	40	DCAB	
CCN(CC)S(=O)(=O)NCCC(=O)NCc1ccccc1	58290748	NMBIBKRTROMDPQ-UHFFFAOYSA-N	313.423	0.869	0	40	DCAB	
O=C(O)[C@@H](CO)NS(=O)(=O)c1ccc(Br)cc1	3221620	ZNIKCDQUKAIUGM-MRVPVSSYSA-N	324.152	0.173	0	40	DCAB	
Cc1ccc([C@@H](C)NC(=O)CN2CCS(=O)(=O)CC2)o1	44967010	MBEOOOOHUIWQCT-LLVKDONJSA-N	300.380	0.496	0	40	DCAB	
COc1c(CN[C@@H]2CCS(=O)(=O)C2)c(C(C)C)nn1C	58405012	XTCTYXSHFRUUIL-SNVBAGLBSA-N	301.412	0.829	0	40	DCAB	
O=S(=O)(Cc1ccc(F)cc1)NCc1nnc2n1CCC2	65393136	PHYVFYIASIKGCH-UHFFFAOYSA-N	310.354	0.983	0	40	DCAB	
CCN1C(=O)C[C@@H](N2CCC(C(=O)N3CCCC3)CC2)C1=O	4704145	SMDNRKXPRLYYEM-CYBMUJFWSA-N	307.394	0.468	0	40	DCAB	
CCOc1ccc(S(=O)(=O)NC2CNC2)cc1OCC	90289248	KELDGTGBANZBLS-UHFFFAOYSA-N	300.380	0.734	0	40	DCAB	
CN(C)CC(=O)N1CCN(CCc2ccc3c(c2)CCO3)CC1	75625147	GZODDIXKWQGWTK-UHFFFAOYSA-N	317.433	0.870	0	40	DCAB	
COCCNS(=O)(=O)c1c[nH]c(C(=O)N[C@H](C)C2CC2)c1	78869747	YQRRMDQMWJUBEI-SECBINFHSA-N	315.395	0.468	0	40	DCAB	
CN1CCC[C@@H](N2CCN(C(=O)c3ccc(O)cc3)CC2)C1=O	95995308	IDJIBYGRHWNEDH-OAHLLOKOSA-N	317.389	0.771	0	40	DCAB	
COc1ccccc1N1CCN(C(=O)[C@H]2CCNC(=O)C2)CC1	74665565	HZJXDCNRJGEXDC-ZDUSSCGKSA-N	317.389	0.870	0	40	DCAB	
Cc1cc(S(=O)(=O)NC2(CN)CCOCC2)ccc1F	528055348	FEXDDIJHAZUBKI-UHFFFAOYSA-N	302.371	0.920	0	40	DCAB	
O=S(=O)(c1cncc(Br)c1O)N1CCNCC1	72210908	VLATWEDESFPEDE-UHFFFAOYSA-N	322.184	0.144	0	40	DCAB	
O=C1CC[C@@H](NC(=O)Cc2ncccc2F)[C@@H]([C@H]2CCCO2)N1	565457957	VCBSGDXTFWIZKT-KFNAQCHYSA-N	321.352	0.706	0	40	DCAB	
CN1C(=O)CO[C@@H](C(=O)NCCCO)[C@H]1c1cccc(F)c1	72241744	XXSPPEVCEZCFFH-ZIAGYGMSSA-N	310.325	0.223	0	40	DCAB	
COCCCNC(=O)[C@H]1OCC(=O)N(C)[C@@H]1c1ccccc1	72237980	XESXTBDYLAMSMA-CABCVRRESA-N	306.362	0.738	0	40	DCAB	
COCCNC(=O)N1CCN(CC(=O)c2cccs2)CC1	44214090	INTAICGZEGSLTA-UHFFFAOYSA-N	311.407	0.904	0	40	DCAB	
CC[C@@H](C)c1noc([C@H]2CCCN(C(=O)Cn3cnnn3)C2)n1	40714792	FHXRQBFYSVLZMU-MNOVXSKESA-N	319.369	0.976	0	40	DCAB	
CC(C)(C(=O)N1CC[C@@H](S(N)(=O)=O)C1)c1ccc(F)cc1	95395539	DIFKCLCIGLVZIS-GFCCVEGCSA-N	314.382	0.993	0	40	DCAB	
COCCNC(=O)C[C@H]1C[C@H]2CN(Cc3ccncc3)C[C@H]2O1	96207509	OZWMSBARTOBKPE-ARFHVFGLSA-N	319.405	0.824	0	40	DCAB	
CCN1C[C@H]2CCN(C(=O)[C@H]3CCCO3)CC[C@H]2S1(=O)=O	96145544	GGHRLEYHMRTMRE-JHJVBQTASA-N	316.423	0.438	0	40	DCAB	
CNS(=O)(=O)c1ccc(CCC(=O)NCCCO)cc1	96957109	KIWMWAIJFLNCRL-UHFFFAOYSA-N	300.380	0.026	0	40	DCAB	
CN(C)CC(=O)N1Cc2ccnn2C[C@H](CN2CCCCC2)C1	248048614	WXGDDGYUXGLYOX-OAHLLOKOSA-N	319.453	0.889	0	40	DCAB	
CN(C)[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)C[C@H]1O	257219711	DHVBKWGTSJWFQT-VXGBXAGGSA-N	304.799	0.635	0	40	DCAB	
Cc1cccc(N2CCC[C@@H](NC(=O)c3ccc(=O)[nH]n3)C2)n1	257242011	IAQFEJRKUFTCPL-GFCCVEGCSA-N	313.361	0.872	0	40	DCAB	
CN(C)[C@@H]1CN(C(=O)c2cccc(-n3cnnc3)c2)C[C@H]1O	257306665	SVGXIBYGQUSVFY-ZIAGYGMSSA-N	301.350	0.014	0	40	DCAB	
C[C@@H](C(=O)O)C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1	263211153	ZBQWSLQIYDTQIW-SNVBAGLBSA-N	305.334	0.155	0	40	DCAB	
O=C(NCCN1CCOCC1)c1cn(Cc2ccccc2)nn1	55544407	QGOIRXNKVPDWAX-UHFFFAOYSA-N	315.377	0.388	0	40	DCAB	
CS(=O)(=O)NCCCN1CCN(c2ccc(O)cc2)CC1	66411096	YOWHBQUCUNNNDI-UHFFFAOYSA-N	313.423	0.454	0	40	DCAB	
CN(C)S(=O)(=O)N[C@@H]1CCN(c2ccc(F)cc2F)C1	69326566	RRLPZOFLXJVYPP-SNVBAGLBSA-N	305.350	0.940	0	40	DCAB	
O=C(c1cc([C@@H]2CCCCN2CCO)n[nH]1)N1CCOCC1	72380450	FAVYQNAKXJCMNY-AWEZNQCLSA-N	308.382	0.401	0	40	DCAB	
C[C@H](O)[C@@H](NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)O	1575985	ONSJKBWEYSPLAL-JFGNBEQYSA-N	324.333	0.252	0	40	DCAB	
COCCCNC(=O)[C@@H](C)n1nc(-c2ccco2)cc(N)c1=O	19080083	GXAVJJDQAAKSMN-SNVBAGLBSA-N	320.349	0.799	0	40	DCAB	
Cc1nonc1C(=O)N1CCC[C@@H]1c1nc(C)c(F)c(=O)[nH]1	19579359	MIZRPQWAHYIGEH-MRVPVSSYSA-N	307.285	0.886	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCn3nc4c(c3C2)CCC4)c1	253472841	QBNVPALKZPVVSP-UHFFFAOYSA-N	307.379	0.310	0	40	DCAB	
CC(=O)N1C[C@@H]2C[C@@H](C)N(c3ccc4nnc(C)n4n3)[C@H]2C1	1888842831	KNOIVOHEVZKIGB-ICCXJUOJSA-N	300.366	0.878	0	40	DCAB	
O=C([C@@H]1CN(c2ccnc(C3CC3)n2)CCO1)N1CCOCC1	1889108477	RGZKRXUTCQYHJZ-ZDUSSCGKSA-N	318.377	0.418	0	40	DCAB	
Cc1ccc(N2CCN(c3ncnc4c3ncn4C)CC2)nn1	1889138828	RPNOWAMYBXAPCQ-UHFFFAOYSA-N	310.365	0.788	0	40	DCAB	
O=C(c1cc[nH]n1)N1CCC2(CC1)C(=O)NCCN2CC1CC1	1565550656	GGOOBOXYMIGTGO-UHFFFAOYSA-N	317.393	0.226	0	40	DCAB	
COC[C@H]1Cn2nnc(C)c2CN1C(=O)Cc1ccc(F)cn1	1565549421	WYAWOQFLOQPKNC-CYBMUJFWSA-N	319.340	0.721	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCC(=O)OC[C@@H]2CCOC2)cc1	50296642	VJECRFCCJGSVHW-GFCCVEGCSA-N	313.375	0.853	0	40	DCAB	
COc1ccc(CNC(=O)[C@H](C)OC(=O)[C@H](C)NC(C)=O)cc1	40456751	BDPSMDWITVPGRC-QWRGUYRKSA-N	322.361	0.768	0	40	DCAB	
O=C1c2ccccc2C(=O)N1[C@H]1C(=O)N2CCS[C@]12C(=O)O	1710413	YYHOFRYMSLNZGT-XPTSAGLGSA-N	318.310	0.021	0	40	DCAB	
CC(C)CN1CCO[C@H](CNC(=O)CNC(=O)c2ccco2)C1	28015587	PDXWFJVDHKOLAM-CYBMUJFWSA-N	323.393	0.482	0	40	DCAB	
C[C@@H](NS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2)C(N)=O	55214518	QDZPAGUQOHXHBH-MRVPVSSYSA-N	311.363	0.114	0	40	DCAB	
CC(=O)c1c(C)[nH]c(C(=O)NC[C@@H]2CCS(=O)(=O)C2)c1C	44718224	ZSANYUSIEKOIMR-NSHDSACASA-N	312.391	0.999	0	40	DCAB	
O=C(C[C@@H]1SC[C@H](C(=O)O)NC1=O)Nc1ccc(F)cc1	20635078	CVOLZGPGUSANCU-ZJUUUORDSA-N	312.322	0.839	0	40	DCAB	
O=C(NC[C@H](O)COc1ccc2c(c1)OCO2)c1ccccn1	60065291	XDHRKQDVCQBNPM-NSHDSACASA-N	316.313	0.980	0	40	DCAB	
O=C(NC[C@H](O)c1ccccc1F)N[C@@H]1CCS(=O)(=O)C1	48303144	QEXLETAVQKQXKC-SKDRFNHKSA-N	316.354	0.345	0	40	DCAB	
CCC[C@@H](NC(N)=O)C(=O)N(C)CC(=O)Nc1cc(C)ccn1	69701980	AAMLNZODLURPHH-LLVKDONJSA-N	321.381	0.624	0	40	DCAB	
Cc1ccc(C)c(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)c1	4505385	TUZPKPPVPCZDSG-NSHDSACASA-N	303.405	0.769	0	40	DCAB	
Cc1cc(C(=O)N2CCCN(Cc3cnn(C)c3)CC2)n(C)n1	69951361	GPXOHRVTSHGYNQ-UHFFFAOYSA-N	316.409	0.810	0	40	DCAB	
CN(C)CCN1CCC(NC(=O)NCc2cccnc2)CC1	75572573	TZAMGOBUUIKMDO-UHFFFAOYSA-N	305.426	0.907	0	40	DCAB	
C[C@@H](O)CN1CCN(C(=O)c2cc3ccccc3c(=O)[nH]2)CC1	71871095	PSBZORRLAVSIBA-GFCCVEGCSA-N	315.373	0.667	0	40	DCAB	
Cn1cccc(NS(=O)(=O)c2ccc(C(N)=O)cc2)c1=O	78712843	UVCDVSSTCHEBBA-UHFFFAOYSA-N	307.331	0.285	0	40	DCAB	
CN(Cc1ccccc1)C[C@@H](O)Cn1ccnc1S(C)(=O)=O	95438711	OAULYRQAMGUYGU-CQSZACIVSA-N	323.418	0.780	0	40	DCAB	
CS(=O)(=O)c1ccc(CNC(=O)NCc2cc[nH]n2)cc1	89490072	JMKBWQKCGLSZGV-UHFFFAOYSA-N	308.363	0.813	0	40	DCAB	
O=C(C[C@@H]1C=CCC1)N[C@@H]1CC(=O)N(CCN2CCOCC2)C1	75141568	FZKYQEIAQRWSLR-HUUCEWRRSA-N	321.421	0.392	0	40	DCAB	
CC[C@@](C)(CNC(=O)[C@H](NC(C)=O)C(C)C)N1CCOCC1	31930654	LDXKMBRTAGNHLZ-ZBFHGGJFSA-N	313.442	0.764	0	40	DCAB	
COC(=O)[C@H](C)N(C(=O)CC(C)C)[C@@H]1CCS(=O)(=O)C1	32641379	MPERIGVYAMBWLN-WDEREUQCSA-N	305.396	0.610	0	40	DCAB	
Cc1ccc(O[C@@H]2CCN(C(=O)Cn3ncccc3=O)C2)nn1	225427273	CQGMRFQANMFNPK-GFCCVEGCSA-N	315.333	0.022	0	40	DCAB	
Cc1cc(F)c(S(=O)(=O)N2CCN(CCO)CC2)cc1F	95432848	WTEIGQDSVVYDAL-UHFFFAOYSA-N	320.361	0.572	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@]2(C[C@H](Oc3ncccn3)CO2)C1	96222650	POFPGNKXPBVQAB-WCQYABFASA-N	313.379	0.439	0	40	DCAB	
O=C(N[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O)c1ccccn1	257343147	ZRRGMQAYDNODMH-BPLDGKMQSA-N	305.378	0.426	0	40	DCAB	
CNC(=O)[C@H]1CN(Cc2ccc(F)cc2)CCN(C(C)=O)C1	257279167	OFIITUVZNCVDCC-AWEZNQCLSA-N	307.369	0.852	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(C)=O)CCN1CCc1ccc(F)cc1	257213861	CJJJFWFOVROHNL-HNNXBMFYSA-N	307.369	0.647	0	40	DCAB	
O=C(c1ccc(O)nn1)N1CC[C@@H](Oc2ncc(F)cn2)C1	390828699	TTXOILVVQCAXRX-SECBINFHSA-N	305.269	0.405	0	40	DCAB	
Cn1ncc2c(Nc3cnn(CC(=O)NC4CC4)c3)ncnc21	52487551	WDKIEEFCYNKNDZ-UHFFFAOYSA-N	312.337	0.582	0	40	DCAB	
CNC(=O)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1	12697134	BVIRWLBIFAHQDL-UHFFFAOYSA-N	312.269	0.610	0	40	DCAB	
O=C1NC=CC[C@@]12CCCN(S(=O)(=O)c1cccnc1)C2	19339942	GIGFXBIZWXYJRR-AWEZNQCLSA-N	307.375	0.886	0	40	DCAB	
C[C@@H](OC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1)C(N)=O	10241679	JFQLSVCPVPIQSP-ZCFIWIBFSA-N	305.739	0.774	0	40	DCAB	
CC(=O)N1C[C@@H]2C[C@H](C)N(c3ncnc4ncn(C)c34)[C@@H]2C1	1888842862	RTBQPYWTLDXHIE-ZMLRMANQSA-N	300.366	0.809	0	40	DCAB	
O=C1C[C@@]2(CCN(C(=O)C3(F)CC3)C2)CN1c1cncnc1	1614933038	XBUYHINOMAJVBV-CQSZACIVSA-N	304.325	0.934	0	40	DCAB	
Cc1sc2ncn(CC(=O)N3CCOCC3)c(=O)c2c1C	132401	GRHIMTZXEPZCKT-UHFFFAOYSA-N	307.375	0.934	0	40	DCAB	
Cc1ccc(S(=O)(=O)N[C@H](C)[C@H]2CCCO2)cc1C(N)=O	40511354	WWHYOIVYPJRCLO-ZWNOBZJWSA-N	312.391	0.940	0	40	DCAB	
CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O	2556621	YOKVEHGYYQEQOP-QWRGUYRKSA-N	301.387	0.092	0	40	DCAB	in-vitro
Cn1ccc(CN2CCCC[C@H]2CNS(C)(=O)=O)cc1=O	51734931	RPOAGNZAPDOSQR-ZDUSSCGKSA-N	313.423	0.289	0	40	DCAB	
O=S1(=O)CC[C@H](CNS(=O)(=O)c2cccc(F)c2)C1	32771429	KXSKGHUWJQJTEM-SECBINFHSA-N	307.368	0.539	0	40	DCAB	
O=C(O)COc1ccc(S(=O)(=O)N[C@H]2CCCOC2)cc1	109546395	SZASEWCTGBWUBN-JTQLQIEISA-N	315.347	0.607	0	40	DCAB	
Cn1ncc2c(=O)n(C[C@@H](O)COc3ccc(F)cc3)cnc21	42758205	ZVMAUBIMYMHWNK-LLVKDONJSA-N	318.308	0.709	0	40	DCAB	
C[C@@H](N(C)CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)C(C)(C)C	27132829	VAWAYJOZRRAJFD-SECBINFHSA-N	310.398	0.215	0	40	DCAB	
C[C@H](C(N)=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1	36338967	PVBHCMVDGWZJSV-SNVBAGLBSA-N	315.370	0.006	0	40	DCAB	
CCCNC(=O)COC(=O)c1cccc(S(=O)(=O)NC)c1	3320141	WFGOMJKQHPGIFP-UHFFFAOYSA-N	314.363	0.278	0	40	DCAB	
COCC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1	8380431	LWUOUFLXGYEPQZ-UHFFFAOYSA-N	304.393	0.227	0	40	DCAB	
CNC(=O)c1nnsc1Sc1snnc1C(=O)NC	3770880	AGGLEZFSTCEOTM-UHFFFAOYSA-N	316.393	0.260	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CN(CC2CCC2)Cc2ccnn2C1	306127651	GEBKAPBVPCJRRJ-CYBMUJFWSA-N	312.439	0.664	0	40	DCAB	
C[C@@H](Cn1ccnc1)NC(=O)NC[C@@H](O)CN1CCCCC1	65452687	MUPUTXDNOYWARH-UONOGXRCSA-N	309.414	0.418	0	40	DCAB	
CN1CCCN(S(=O)(=O)c2ccc(O)c(C(=O)O)c2)CC1	6848463	BVGCYZPPOSTWFY-UHFFFAOYSA-N	314.363	0.417	0	40	DCAB	
Cc1nn(CC(=O)NC2CC2)c(C)c1S(=O)(=O)N(C)C	7024173	TUOQVHOTUUWIJG-UHFFFAOYSA-N	300.384	0.029	0	40	DCAB	
COCCNC(=O)CNC(=O)[C@@H]1C[C@@H]1c1c(F)cccc1F	96407452	WBCXQFNEBBXAFS-VHSXEESVSA-N	312.316	0.947	0	40	DCAB	
NC(=O)N1CCC(C(=O)N2CCC[C@H](n3cncn3)C2)CC1	72234720	LWLVLVFSWYXTBD-LBPRGKRZSA-N	306.370	0.232	0	40	DCAB	
CC(C)c1nc2n(n1)CCC[C@@H]2NS(=O)(=O)c1ccnn1C	97142413	YJJKVFCBQNISMH-JTQLQIEISA-N	324.410	0.948	0	40	DCAB	
CC(C)(C)[C@@H]1CNC(=O)CN1C(=O)C1CCS(=O)(=O)CC1	1548451864	MRDCJMWTVJPIMO-NSHDSACASA-N	316.423	0.184	0	40	DCAB	
CS(=O)(=O)N1CC[C@@](O)(CN2CCc3ccccc3C2)C1	72369227	AQFGTKUWFUWCPB-OAHLLOKOSA-N	310.419	0.441	0	40	DCAB	
Cc1ccc(-n2cnnc2)c(C(=O)N2C[C@@H](C)[C@H](C(N)=O)C2)c1	556770175	BRLZGXGBTZYSFR-DGCLKSJQSA-N	313.361	0.769	0	40	DCAB	
Cc1occc1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12	229922566	PDAOKCWWODOTAA-VDDIYKPWSA-N	324.358	0.833	0	40	DCAB	
CCn1nc(C)c2c1cnn2CC(=O)NCCN1CCOCC1	41123908	OIGFWICQCHRRPQ-UHFFFAOYSA-N	320.397	0.010	0	40	DCAB	
O=C(O)[C@@H]1CC(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1	49466460	MFTFISPEYSUOGI-ZBFHGGJFSA-N	318.373	0.993	0	40	DCAB	
CC(=O)N[C@H](C)C(=O)N1CCN(CC(F)(F)F)C[C@@H](C)C1	331935119	WUVURZOMZZPBHE-NXEZZACHSA-N	309.332	0.854	0	40	DCAB	
Cc1cc(CN2C[C@H]3OC[C@H](C(=O)NCC4CC4)[C@H]3C2)no1	96217242	KGOXOGUBGIYPDW-QLFBSQMISA-N	305.378	0.956	0	40	DCAB	
CS(=O)(=O)[C@H](CO)[C@H](O)c1ccc(Br)cc1	96521761	QQLPXBFKWTUGAI-NXEZZACHSA-N	309.181	0.888	0	40	DCAB	
Cc1nn(C(C)(C)C)c(=O)n1CC(=O)N1C[C@H](C)O[C@@H](C)C1	97235248	XGPKZNRSSLBKMG-QWRGUYRKSA-N	310.398	0.744	0	40	DCAB	
CCNS(=O)(=O)[C@@H]1CCN(C(=O)c2ccc(CC)o2)C1	92569663	FLUBRGBQEHUVAO-LLVKDONJSA-N	300.380	0.996	0	40	DCAB	
CN(C)CC(=O)N1CCCn2nnc(Cn3cccc3)c2C1	96259514	VVHYVVGBTCYDKV-UHFFFAOYSA-N	302.382	0.422	0	40	DCAB	
CCN1C(=O)[C@H]2[C@H](C1=O)[C@](C)(C(=O)OC)N[C@H]2c1cccs1	245229824	GPYYKUOOEVFJHF-BQVMBELUSA-N	322.386	0.945	0	40	DCAB	
O=C(Cc1ccc(F)cc1)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257338715	YYQBJDFDOFHCSD-HUUCEWRRSA-N	308.353	0.272	0	40	DCAB	
OCCNc1ncc(F)c(CC2CC3(CNCCOC3)C2)n1	257278674	ODEIPBNKOOXFLC-UHFFFAOYSA-N	310.373	0.579	0	40	DCAB	
Cn1cc(-c2cncc(C[C@H]3CCN(S(C)(=O)=O)C3)n2)cn1	257209904	BSIYGECKCZQDAS-LLVKDONJSA-N	321.406	0.701	0	40	DCAB	
Cc1nn(C)cc1S(=O)(=O)N1CCOC[C@@H]1c1ccn[nH]1	257247454	IZCKPRZFDPLWFK-LLVKDONJSA-N	311.367	0.214	0	40	DCAB	
CS(=O)(=O)c1cn[nH]c1[C@H]1CCN(C(=O)c2ccncc2)C1	257245804	IRDRZLBKUSAPPW-NSHDSACASA-N	320.374	0.838	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)O[C@H](C)C(N)=O)ccc1Cl	5878096	ZNIAKGPEICZJQA-ZCFIWIBFSA-N	320.754	0.279	0	40	DCAB	
CN(C)CCNC(=O)CN1C(=O)S/C(=C\c2ccco2)C1=O	13720953	UPZQVTSYPCLLIT-FLIBITNWSA-N	323.374	0.994	0	40	DCAB	
CN(C)c1ccc(O[C@@H]2CCN(C(=O)[C@@H]3CCOC3)C2)nn1	225448308	DRGYBOFASSFDJT-VXGBXAGGSA-N	306.366	0.559	0	40	DCAB	
O=C(Cc1cccc2cccnc12)NC[C@@H]1COC[C@@H](O)[C@H]1O	643585127	KNFRABORMPQCLP-CPUCHLNUSA-N	316.357	0.262	0	40	DCAB	
Cn1nc(C(=O)NCc2nnc3n2CCC3)c2ccccc2c1=O	22191053	WDIZWFNDOMMFRI-UHFFFAOYSA-N	324.344	0.401	0	40	DCAB	
COC[C@H]1CC2(CCN(C(=O)[C@H]3[C@H]4COC[C@H]43)CC2)CN1C	1565542465	DCJSCUISPRWYCJ-APIJFGDWSA-N	308.422	0.838	0	40	DCAB	
Cn1c(=O)ccn(CC(=O)Nc2nc3c(s2)CCCC3)c1=O	30876481	NNIXGKHOXWVIAF-UHFFFAOYSA-N	320.374	0.521	0	40	DCAB	
CSCC[C@H](N)C(=O)N1CCN(Cc2ccccn2)CC1	40467179	GSNQLWAUGUDPRE-AWEZNQCLSA-N	308.451	0.806	0	40	DCAB	
O=C(O)CN1C(=O)S[C@H](Nc2ccccc2C(=O)O)C1=O	2441456	ZJJRTEOOOLTFRN-VIFPVBQESA-N	310.287	0.903	0	40	DCAB	
Cn1nccc1/C=C/C(=O)N1CCC(NC(=O)C2CC2)CC1	40516552	RVIDVWOBPDYJPH-SNAWJCMRSA-N	302.378	0.951	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C)OC[C@@H]2C)cc1C(N)=O	40511349	PGBWVYJNHGTPSH-QWRGUYRKSA-N	312.391	0.892	0	40	DCAB	
COc1ccc(C(=O)NCCNC(=O)[C@@H]2CCCNC2=O)cc1	2447183	HSVMUCZNYCWCSU-CYBMUJFWSA-N	319.361	0.067	0	40	DCAB	
CCN(CC)C[C@H](O)CNC(=O)[C@H]1COc2ccccc2O1	2679836	ZVAXTJMUCHBWPY-IUODEOHRSA-N	308.378	0.645	0	40	DCAB	
O=C(CCn1cccn1)NC[C@@H]([C@@H]1CCOC1)N1CCOCC1	46050190	YOMVFOJEAGJXQS-CABCVRRESA-N	322.409	0.127	0	40	DCAB	
O=C(Cn1ccccc1=O)NCCc1ccc2c(c1)OCCO2	8268074	MVMYNHYVTPUMMW-UHFFFAOYSA-N	314.341	0.978	0	40	DCAB	
C[C@H](NS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2)C(N)=O	55214517	QDZPAGUQOHXHBH-QMMMGPOBSA-N	311.363	0.114	0	40	DCAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cnn(C)c2)cc1	25304701	CSHBAXXEXRNXIH-UHFFFAOYSA-N	322.390	0.988	0	40	DCAB	
O=C(CN1C(=O)NC2(CCOCC2)C1=O)Nc1ccc(F)cc1	57947149	OFHPRHXBTRZYJN-UHFFFAOYSA-N	321.308	0.865	0	40	DCAB	
CC(=O)N1CCC(NC(=O)c2ccc(S(C)(=O)=O)cc2)CC1	44870865	HGFWBCYAYKONSF-UHFFFAOYSA-N	324.402	0.831	0	40	DCAB	
O=C1C[C@@H](C(=O)N[C@H]2CCS(=O)(=O)C2)c2ccccc2N1	44894783	KGIKJVUPDROMIJ-GXSJLCMTSA-N	308.359	0.416	0	40	DCAB	
C[C@@H](NC(=O)CCn1cnc2c(cnn2C)c1=O)[C@H]1CCCO1	27891904	DSLKDYUAQQDANK-ZYHUDNBSSA-N	319.365	0.204	0	40	DCAB	
CN(CC(=O)N1CCCC1)[C@@H]1CCCN(c2cccnn2)C1	69872870	HWQJZPWFHWLPNM-CQSZACIVSA-N	303.410	1.000	0	40	DCAB	
Cc1cc(C(=O)NCC(=O)N2C[C@H](C(N)=O)CC[C@H]2C)c(C)o1	63767871	ATRCZLZFHITEHB-BXKDBHETSA-N	321.377	0.739	0	40	DCAB	
CC(=O)N1CSC[C@H]1C(=O)N1CCC[C@H](n2cccn2)C1	69378078	OECQACBJHCSRAP-STQMWFEESA-N	308.407	0.968	0	40	DCAB	
COc1ccccc1N1CCN(C(=O)COCC(=O)O)CC1	4677149	QQGCLJILXPRUFJ-UHFFFAOYSA-N	308.334	0.445	0	40	DCAB	
O=C([C@H]1CCCN1c1ccc2nnnn2n1)N1CCSCC1	66818228	YFNMIOFOZARKNQ-SNVBAGLBSA-N	319.394	0.064	0	40	DCAB	
CN1C(=O)NC2(CCN(Cc3cn4ccccc4n3)CC2)C1=O	90005387	QSMKOUHNSVJVGV-UHFFFAOYSA-N	313.361	0.851	0	40	DCAB	
Cn1ncc2c(=O)n(Cc3nc(N)c4ccccc4n3)nnc21	96008322	PLJIYKUCVWCWRW-UHFFFAOYSA-N	308.305	0.099	0	40	DCAB	
CC(C)[C@@H](NC(=O)Cc1nn(C)c(=O)c2ccccc12)C(=O)O	75572853	JCSGFWAKVFPQEU-CQSZACIVSA-N	317.345	0.701	0	40	DCAB	
C[C@@H]1CN(C(=O)CCCN2C(=O)CN(C)C2=O)C[C@H]1N(C)C	76050621	NOWACSUHDHWFMZ-VXGBXAGGSA-N	310.398	0.069	0	40	DCAB	
O=C(CN1C(=O)NC2(CCCCC2)C1=O)NC[C@@H]1CCCO1	9835229	UECGOCLUTDOUBT-NSHDSACASA-N	309.366	0.536	0	40	DCAB	
CC(C)c1nnc2n1CCN(C(=O)CN1CSCC1=O)C2	72279876	ZIGMLKTUDXZHGR-UHFFFAOYSA-N	309.395	0.277	0	40	DCAB	
COCCS(=O)(=O)NCc1ccc(OC)c(C(=O)OC)c1	72273681	HRQKRLUDNRPBNJ-UHFFFAOYSA-N	317.363	0.548	0	40	DCAB	
CC(=O)N1CCCN([C@@H]2CN(Cc3nc(C)no3)C[C@H]2C)CC1	84286721	VWIVQZBCUUJMHO-IUODEOHRSA-N	321.425	0.753	0	40	DCAB	
C[C@@H]1CN=C(N2CCN(C[C@@H](O)Cn3cccn3)CC2)S1	79497138	HDPNWYWAENKUIG-CHWSQXEVSA-N	309.439	0.353	0	40	DCAB	
COC[C@@H](C)NC(=O)[C@H](C)N(c1ccccc1)S(C)(=O)=O	408628083	SWNOLEOHMPHWPW-NEPJUHHUSA-N	314.407	0.992	0	40	DCAB	
COc1cc2nc(NN)n(CC(OC)OC)c(=O)c2cc1OC	408712623	CHWYFLMJNWWWCQ-UHFFFAOYSA-N	324.337	0.318	0	40	DCAB	
O=C(NCCCN1CCOCC1)C(=O)Nc1ccc(O)cc1	31811274	XKLDEWDMSGSBQZ-UHFFFAOYSA-N	307.350	0.169	0	40	DCAB	
Cc1ccc(C(=O)NCC(=O)N2CCC(C(N)=O)CC2)s1	33028057	FEGDHMRGMWUPTA-UHFFFAOYSA-N	309.391	0.510	0	40	DCAB	
COc1ccc(CNC(=O)[C@H]2NCc3ncncc32)cc1OC	1553366049	WWXBBJQKTVOPJD-HNNXBMFYSA-N	314.345	0.955	0	40	DCAB	
CC[C@H]1CN(C(=O)c2ncc(OC)cn2)C[C@H]1N1CCOCC1	556393092	CDGUFNVBGPDBEW-GXTWGEPZSA-N	320.393	0.668	0	40	DCAB	
CC(C)CNC(=O)[C@@H]1CN(S(C)(=O)=O)c2ccccc2O1	38832421	ZGNPUDAMGFUPGG-ZDUSSCGKSA-N	312.391	0.986	0	40	DCAB	
CS(=O)(=O)N1CC(C(=O)NCc2ccccc2Cl)C1	70817272	HSJXJJWHQRORNK-UHFFFAOYSA-N	302.783	0.848	0	40	DCAB	
COC(=O)[C@H](NCc1cncc(Br)c1)[C@H](C)O	191963673	FWTAILZKQMDYQP-OIBJUYFYSA-N	303.156	0.856	0	40	DCAB	
O=C([C@@H]1COC[C@H]2CN(Cc3cccnc3)C[C@@H]12)N1CCCO1	96038649	PEHUHOJMVQTNBU-BZUAXINKSA-N	317.389	0.940	0	40	DCAB	
CS(=O)(=O)NC[C@]1(O)CCCN(c2ccc(F)cn2)C1	257310181	UEAULVCCQXPQIV-GFCCVEGCSA-N	303.359	0.101	0	40	DCAB	
CO[C@H](C)C(=O)Nc1cc(C(=O)O)cc(S(C)(=O)=O)c1	262750300	KHPGPUTUULPLOU-SSDOTTSWSA-N	301.320	0.762	0	40	DCAB	
CN(C)c1ccc([C@H](O)CNC(=O)c2cccn(C)c2=O)cc1	90611665	CLXUFNIZEKTVMV-OAHLLOKOSA-N	315.373	0.915	0	40	DCAB	
CC(C)c1nnc(NC(=O)NC[C@H]2CCS(=O)(=O)C2)s1	575425392	YSEOWGOQEOFQPC-MRVPVSSYSA-N	318.424	1.218	0	40	DCAB	
O=C(NCCn1cnc(C2CC2)cc1=O)c1cccnc1O	575604239	VBZTVWXMQBFEDO-UHFFFAOYSA-N	300.318	0.651	0	40	DCAB	
Cn1cc(S(=O)(=O)N[C@@H](CCO)c2cccs2)cn1	95433169	RRNFQYSHPHEDII-JTQLQIEISA-N	301.393	0.884	0	40	DCAB	
CC(=O)c1c[nH]c(C(=O)N2CCN(CC(=O)NC3CC3)CC2)c1	12792070	ZAQGWGZFTOTLHT-UHFFFAOYSA-N	318.377	0.254	0	40	DCAB	
Cc1nnc2c(N3CCN(C(=O)[C@@H]4CCOC4)CC3)nccn12	245171665	XOWCVFJDQGDHQC-GFCCVEGCSA-N	316.365	0.118	0	40	DCAB	
Cn1nc(C(=O)NC2CCN(c3cnsn3)CC2)ccc1=O	575606564	IUMHDGCIENDYQV-UHFFFAOYSA-N	320.378	0.031	0	40	DCAB	
C[C@H]1CCCCN1C(=O)Cn1nnn(-c2cccs2)c1=O	10812876	PHBMIIWROGLEST-JTQLQIEISA-N	307.379	0.892	0	40	DCAB	
O=C([C@@H]1CN(Cc2ccncc2)CCO1)N1CCSCC1	1888883404	AXKZYYXZNOPFKP-AWEZNQCLSA-N	307.419	0.858	0	40	DCAB	
Cn1cnc(N2CCC(COc3cnccn3)CC2)cc1=O	1889091569	HQTQVNQPAXAFPJ-UHFFFAOYSA-N	301.350	0.866	0	40	DCAB	
O=C1C[C@H](n2nnn(-c3cccnc3)c2=S)[C@H]2CO[C@@H]1O2	6658570	LIOJSDDZKFHIEH-JMJZKYOTSA-N	305.319	0.449	0	40	DCAB	
Cn1nccc1-c1cncc(CNC(=O)c2ccc(=O)n(C)n2)c1	575615774	HYLNKGUDHMNUFW-UHFFFAOYSA-N	324.344	0.506	0	40	DCAB	
O=C(NC[C@@]1(O)CCc2ccccc2C1)C(=O)Nc1ccon1	85560397	PUKQOKNKBKRLNF-MRXNPFEDSA-N	315.329	0.649	0	40	DCAB	
O=C1[C@@H]2[C@@H]3C[C@@H]([C@H](O)[C@H]3O)[C@H]2C(=O)N1c1cccc(Cl)c1	13656078	JHVMYMCZPFIKFZ-ISFYIQIJSA-N	307.733	0.817	0	40	DCAB	
Cc1ccc(CNC(=O)N2CCCN(CC(N)=O)CC2)cc1	40555034	RSDDYIGPQKQRJH-UHFFFAOYSA-N	304.394	0.698	0	40	DCAB	
CSCC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)O	2556548	WGPKWTXLWUBUSI-QMMMGPOBSA-N	306.384	0.834	0	40	DCAB	
O=C(NCCCN1CCOCC1)c1nc(-c2ccncc2)no1	20676591	BKHNVDRMTFJGND-UHFFFAOYSA-N	317.349	0.584	0	40	DCAB	
O=C(Cn1ccc(C(=O)O)n1)Nc1ccc2c(c1)OCCO2	20602726	NGPUMJVIRDHKFO-UHFFFAOYSA-N	303.274	0.991	0	40	DCAB	
C[C@@H](CNC(=O)c1ccc(=O)n(Cc2ccccc2)n1)N(C)C	46274658	MFCMOCYUVINAEN-ZDUSSCGKSA-N	314.389	0.972	0	40	DCAB	
CCN(CC)C(=O)CN(C)C1=NS(=O)(=O)c2ccccc21	46228737	DIOBQDVICLIBAD-UHFFFAOYSA-N	309.391	0.936	0	40	DCAB	
CC[C@@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)Oc1ccccc1	10039852	PQVCILAARQCCHF-ZYHUDNBSSA-N	307.350	0.934	0	40	DCAB	
O=C(Nc1ccc2c(c1)OCCO2)Nc1c[nH]c(=O)[nH]c1=O	9607522	UXHWHEFECZOIHW-UHFFFAOYSA-N	304.262	0.478	0	40	DCAB	
Cc1noc(C)c1CCC(=O)N1CCC2(CC1)NC(=O)NC2=O	23055333	XGKSXWNBANRLTM-UHFFFAOYSA-N	320.349	0.425	0	40	DCAB	
COc1ccc(NC(=O)COC(=O)CN2C(=O)CCC2=O)cc1	24792168	CPXWQAHJFFKFLZ-UHFFFAOYSA-N	320.301	0.326	0	40	DCAB	
COC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@H](C(=O)OC)[C@@H]1c1cccnc1	102808566	AIIYGGXNHFQOGB-NFFDBFGFSA-N	321.329	0.467	0	40	DCAB	
O=C1N2CN(Cc3ccccc3)CN=C2SC1(CO)CO	27474726	GVYYKTLDAYVJGU-UHFFFAOYSA-N	307.375	0.072	0	40	DCAB	
COC[C@H](C)NC(=O)CN1CCN(CCc2ccccc2)CC1	25355676	SAMBTHUVVYXKGD-INIZCTEOSA-N	319.449	0.998	0	40	DCAB	
Cc1c(C(=O)NC(C)(C)C(N)=O)nnn1-c1ccc(F)cc1	57257862	MMBZIPCXHMVPDG-UHFFFAOYSA-N	305.313	0.709	0	40	DCAB	
COc1ccc(CCNC(=O)CN2C(=O)CN(C)C2=O)cc1	12600690	NPBRYBLBIBHMRD-UHFFFAOYSA-N	305.334	0.248	0	40	DCAB	
CCCS(=O)(=O)N1CCC[C@@H]1C(=O)Nc1ccn(C)n1	28497299	MKPSHTXXDPIBIQ-SNVBAGLBSA-N	300.384	0.563	0	40	DCAB	
CC(C)(C)C(=O)NC(=O)C[C@H](NC(=O)C(C)(C)C)C(=O)O	3882973	AAPZCKKQRNKCKE-QMMMGPOBSA-N	300.355	0.681	0	40	DCAB	biogenic
CC(=O)N1CCC[C@@H](C(=O)N2CCN(CC(C)(C)O)CC2)C1	69897194	XKPHEHATKUPIBT-CQSZACIVSA-N	311.426	0.160	0	40	DCAB	
O=C(C[C@H]1CCS(=O)(=O)C1)NCc1ccc2c(c1)OCO2	4392215	BHLLLNBHPYSXHW-LLVKDONJSA-N	311.359	0.856	0	40	DCAB	
O=C(O)c1ccc2c(c1)S(=O)(=O)N(C[C@@H]1CCCO1)C2=O	19669747	XVBZSMNBPKYVMI-VIFPVBQESA-N	311.315	0.708	0	40	DCAB	in-vitro
C[C@H]1CCCN(S(=O)(=O)N2CC[S@@](=O)C(C)(C)C2)C1	96461884	JLFMOXVMVIMJGU-VOJFVSQTSA-N	308.469	0.806	0	40	DCAB	
O=C1CCN(C(=O)C2CCN(c3ncccn3)CC2)CCN1	71839530	HYIIFIIIWYJWOX-UHFFFAOYSA-N	303.366	0.042	0	40	DCAB	
O=C(CNCC(F)(F)F)N1CCC[C@@H]1CN1CCOCC1	78933375	FTEFHGFPQRDFNZ-LLVKDONJSA-N	309.332	0.462	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=O)c2cccc3cc[nH]c23)CC1	88732828	RBXWPZPEEXAQLU-UHFFFAOYSA-N	307.375	0.885	0	40	DCAB	
CN(CC(F)(F)F)C(=O)CNC(=O)N1CCC[C@H](N(C)C)C1	74567391	DFNACROJMABOIN-JTQLQIEISA-N	324.347	0.743	0	40	DCAB	
COC(=O)[C@@H](C)N(C(=O)CC(C)C)[C@H]1CCS(=O)(=O)C1	32641381	MPERIGVYAMBWLN-MNOVXSKESA-N	305.396	0.610	0	40	DCAB	
CS(=O)(=O)N[C@H]1CCCN(c2nnc(C3CC3)s2)C1	131402418	UHZXWSGJDMZPKW-VIFPVBQESA-N	302.425	0.934	0	40	DCAB	
COc1ccc(CC(=O)N[C@@H]2C[C@@H](CO)[C@H](O)C2)cc1OC	85469003	XWIMUYQFZPMMGW-YNEHKIRRSA-N	309.362	0.494	0	40	DCAB	
CN(C)CCO[C@H]1C[C@@H](O)C12CCN(c1cnccn1)CC2	91587181	GTXDOQLEGAPOGV-KGLIPLIRSA-N	306.410	0.775	0	40	DCAB	
CN(C)C(=O)N1CCN(Cc2ccoc2)C[C@@]2(CNC(=O)C2)C1	97952715	NGIUGNSVKQSVNM-MRXNPFEDSA-N	320.393	0.585	0	40	DCAB	
O=C([C@H]1CCCN(c2ccc3nnnn3n2)C1)N1CCCC1	95476934	UJDZZFQLYWSEAS-NSHDSACASA-N	301.354	0.358	0	40	DCAB	
Cc1c[nH]c([C@H]2CN(C(=O)Cn3nc(C)ccc3=O)CCO2)n1	257337640	YTRQBFULOGNROJ-GFCCVEGCSA-N	317.349	0.183	0	40	DCAB	
CC(=O)N1CCN(C(=O)c2ccc(C)nc2)C[C@@H]1C(=O)N(C)C	257245817	IREPZWKJMZMZAH-CQSZACIVSA-N	318.377	0.151	0	40	DCAB	
C[C@@H]1CCC[C@]2(C1)[C@H](C(N)=S)C(=O)NC(=S)[C@H]2C(N)=O	253433671	DQBLGFLXWDJZAA-QBNOLPMJSA-N	313.448	0.644	0	40	DCAB	
O=C1CO[C@@H]2CCN(C(=O)c3cccc4ncccc34)C[C@@H]2N1	257278960	OEJYRSOEBVYZTI-LSDHHAIUSA-N	311.341	0.964	0	40	DCAB	
NC(=O)C(C(N)=O)[C@@H]1OC(=O)C(Nc2ccccc2)=C1Cl	5672653	MWHCUZRNUJWQKL-JTQLQIEISA-N	309.709	0.061	0	40	DCAB	
COCCNC(=O)Cn1ccn2nc3c(c2c1=O)CCCC3	1888913455	KUDDEHMIPBBWGE-UHFFFAOYSA-N	304.350	0.137	0	40	DCAB	
CCCc1ccc(C(=O)N2CC(N3CCNC(=O)C3)C2)cc1	1888916374	CQIJHGCCRBXWSX-UHFFFAOYSA-N	301.390	0.895	0	40	DCAB	
CCCn1c(N)c(C(=O)CN2CCC[C@@H](CC)C2)c(=O)[nH]c1=O	30142847	KRZBKCXAMDTACM-LLVKDONJSA-N	322.409	0.834	0	40	DCAB	
Cc1cc(N2C[C@H]3CN(S(=O)(=O)C4CC4)C[C@@H]3C2)ncn1	1776009918	ZCOOJTUFCUIHMS-RYUDHWBXSA-N	308.407	0.645	0	40	DCAB	
CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)[C@H]1C[C@H]1C(=O)O	37828232	ONFAOOKKYIVFNF-NKWVEPMBSA-N	307.331	0.664	0	40	DCAB	
Cc1cnccc1CN1CCO[C@]2(COCC(=O)N(C)C2)C1	2037980952	OKURVBLAWILRGI-INIZCTEOSA-N	305.378	0.450	0	40	DCAB	
CN1C[C@H]2CN(C(=O)Cc3ccccn3)CC[C@@H]2OCC1=O	2037985066	WULOQJRUXDHQMV-JSGCOSHPSA-N	303.362	0.330	0	40	DCAB	
Cn1cnc(C(=O)N2C[C@H]3CN(c4ccoc4)C(=O)[C@H]3C2)n1	1565546321	YHOUGSQCWLHYLQ-ONGXEEELSA-N	301.306	0.143	0	40	DCAB	
COCCNC(=O)C(=O)NCC1CCN(C2CCCC2)CC1	23127378	CSLYSRZEYUKYOD-UHFFFAOYSA-N	311.426	0.520	0	40	DCAB	
CC(C)N1C(=O)[C@@H](NC(=O)C(=O)NC2CC2)c2ccccc21	40267362	OGNVOZFZXMZJMF-ZDUSSCGKSA-N	301.346	0.878	0	40	DCAB	
CCn1nnc(NC(=S)NC(=O)c2ccc(OC)cc2)n1	557834	LVEYIRPPIRYZFH-UHFFFAOYSA-N	306.351	0.828	0	40	DCAB	
CNC(=O)N[C@@H]1OC(=O)C(Br)=C1Br	3172062	CKRQUGONFVLOSJ-SCSAIBSYSA-N	313.933	0.800	0	40	DCAB	
Cn1c(=O)c2ccc(C(=O)N3CCCCCC3)nc2n(C)c1=O	32778262	WURSQGTYOHTYGM-UHFFFAOYSA-N	316.361	0.648	0	40	DCAB	
CC(=O)Nc1cc(NC(=O)Cn2cccnc2=O)ccc1F	42028729	RWPGFSWFOUTWGE-UHFFFAOYSA-N	304.281	0.980	0	40	DCAB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H]1c3ccccc3OC[C@@H]1CO2	1401551	FZDZCSYWZKEFFE-SKDRFNHKSA-N	300.314	0.617	0	40	DCAB	biogenic
CS(=O)(=O)NCCN1C[C@H](O)C[C@H]1c1cc(F)ccc1F	108128414	WKVMRGDVTBQZAA-MFKMUULPSA-N	320.361	0.622	0	40	DCAB	
Cc1nonc1CN1CCN([C@H](C(N)=O)c2ccccc2)CC1	58157666	OVXBSCIUEPEYTM-HNNXBMFYSA-N	315.377	0.722	0	40	DCAB	
NC(=O)[C@H]1CCCN(C(=O)[C@@H]2Cc3ccccc3C(=O)O2)C1	44893712	GJTPHPIIUOUKFK-AAEUAGOBSA-N	302.330	0.492	0	40	DCAB	
O=C(CCNC(=O)c1ccc(Cl)cc1)N[C@H]1CCCNC1=O	58218910	XZQLNPFPFUGGGI-LBPRGKRZSA-N	323.780	0.855	0	40	DCAB	
CC(C)CN1CCO[C@@H](CNC(=O)CNC(=O)c2ccco2)C1	28015582	PDXWFJVDHKOLAM-ZDUSSCGKSA-N	323.393	0.482	0	40	DCAB	
C[C@H](NC(=O)c1cccnc1N1CCOCC1)C(=O)N(C)C	48220770	JGMDAFBRRUIUBA-NSHDSACASA-N	306.366	0.125	0	40	DCAB	
CCNC(=O)NC(=O)[C@H](C)OC(=O)c1cccnc1OCC	3521063	JUKAGGZHUVCHPI-VIFPVBQESA-N	309.322	0.871	0	40	DCAB	
COc1cc(C)sc1C(=O)N1CCNC[C@H]1C(=O)NC1CC1	72153901	AUZRDLFFVWIEIA-NSHDSACASA-N	323.418	0.758	0	40	DCAB	
O=C(c1ccccn1)N1CC(S(=O)(=O)NC2CCCC2)C1	96005456	JGYVVDIZEHISFH-UHFFFAOYSA-N	309.391	0.768	0	40	DCAB	
O=C(CSc1nnc(O)[nH]c1=O)NCCC1=CCCCC1	71405391	BCXFLCSOZTUWTM-UHFFFAOYSA-N	310.379	0.969	0	40	DCAB	
CC(C)c1noc(N2CCN(CC(=O)N3CCOCC3)CC2)n1	71893812	UTSGZQVJLHCULA-UHFFFAOYSA-N	323.397	0.174	0	40	DCAB	
COCc1nc2n(n1)CCC[C@@H]2NS(=O)(=O)CC(C)C	97015120	DBTPILFTTHLVHL-JTQLQIEISA-N	302.400	0.835	0	40	DCAB	
O=c1c(Cl)c(NC(CO)CO)cnn1Cc1ccccc1	72301687	YIMUYWNJQNCWEJ-UHFFFAOYSA-N	309.753	0.710	0	40	DCAB	
COCCc1noc(CN2CCO[C@H](c3nc(C)n[nH]3)C2)n1	76048203	XXBHXRBUDSIIQC-JTQLQIEISA-N	308.342	0.259	0	40	DCAB	
C[C@H](CO)NC(=O)N[C@H](C)CN1CCN(c2ccccc2)CC1	84638270	YEEPZEQTQANXPP-HUUCEWRRSA-N	320.437	0.877	0	40	DCAB	
COC1(C)CN(C(=O)C2=NN(c3ccccc3)[C@@H](C(N)=O)C2)C1	95453056	CYADZWXJAGYJNU-CYBMUJFWSA-N	316.361	0.354	0	40	DCAB	
Cc1ccc(C(=O)N2CCN([C@H]3CCNC3=O)CC2)cc1F	89643372	NFKNHUXNBRFMKZ-AWEZNQCLSA-N	305.353	0.780	0	40	DCAB	
CS(=O)(=O)CC1(C(=O)NN2CCCc3ccccc32)COC1	1548699193	VOSABSRVRVWTBR-UHFFFAOYSA-N	324.402	0.532	0	40	DCAB	
Cc1nc(CC(C)C)c(C(=O)NCCS(N)(=O)=O)s1	125881329	BHVZYSGURFUHOQ-UHFFFAOYSA-N	305.425	0.668	0	40	DCAB	
Cc1nc(CCC(=O)N(C)CCO)cc([C@@H]2CCCNC2)n1	72366472	QZSKLAQUQFEUEC-CYBMUJFWSA-N	306.410	0.635	0	40	DCAB	
CCOC(=O)[C@@H]1C[C@@H](C)[C@@](C(=O)OCC)(S(C)(=O)=O)C1	96532492	MLIARCXZWDZMAL-BREBYQMCSA-N	306.380	0.942	0	40	DCAB	
c1coc(CN2CCn3c(CN4CCOCC4)nnc3C2)c1	96259855	ABMWJALOWDOANE-UHFFFAOYSA-N	303.366	0.719	0	40	DCAB	
CCCNC(=O)N[C@H]1CO[C@@H](CN2CCC(F)(F)C2)[C@@H]1O	514289149	WDEXXYKGVMSRBH-GARJFASQSA-N	307.341	0.165	0	40	DCAB	biogenic,in-vitro
CCOC[C@@H]1CN(S(=O)(=O)N(C)C)Cc2nn(CC)cc21	96045223	GCIVWCFTBCLSGC-NSHDSACASA-N	316.427	0.645	0	40	DCAB	
COCC(=O)N1CCc2nc(N3CCOCC3)nc(C)c2CC1	96254573	HBNFJVBZWGXQKG-UHFFFAOYSA-N	320.393	0.195	0	40	DCAB	
CNCC(=O)N1CCC[C@H]1c1cccc(CN2CCOCC2)n1	257276616	NUMPXZISWHCYBG-INIZCTEOSA-N	318.421	0.797	0	40	DCAB	
Cc1ccc2nc(C(=O)N3C[C@@H]4OCC(=O)N(C)[C@H]4C3)cn2c1	257318421	VNVWVPKLASJSEJ-STQMWFEESA-N	314.345	0.324	0	40	DCAB	
CC(C)n1ccnc1CN1C[C@@H](O)[C@H](NC(=O)c2cc[nH]n2)C1	257323334	WJTCUPLVUPBWQA-CHWSQXEVSA-N	318.381	0.162	0	40	DCAB	
Cc1nc(O)cc([C@@H]2CN(CC(=O)N3CCCC3)CCO2)n1	257244611	IMBWMBYIWIYWRB-ZDUSSCGKSA-N	306.366	0.486	0	40	DCAB	
O=C([C@H]1CCOC1)N1CC2(C[C@H](Oc3cnccn3)CCO2)C1	575405024	QGLLQWPJFRHZSG-QWHCGFSZSA-N	319.361	0.652	0	40	DCAB	
Cn1cc(N2C[C@@]3(CCN(C(=O)C4(F)CC4)C3)CC2=O)cn1	585101553	CINPJNDDKQUXOO-AWEZNQCLSA-N	306.341	0.878	0	40	DCAB	
CCOC(=O)c1cnc(NCCn2cnccc2=O)nc1C	585141982	KJNDKJUWMUYQJG-UHFFFAOYSA-N	303.322	0.631	0	40	DCAB	
CC(C)N1C[C@H](C(=O)NCCN2C[C@H](C)O[C@H](C)C2)CC1=O	46194775	FTJRBIRWJFGBDZ-HZSPNIEDSA-N	311.426	0.469	0	40	DCAB	
Cn1cc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cn1	12117087	FMQMHYHVAUREJF-UHFFFAOYSA-N	308.319	0.552	0	40	DCAB	
CCCNC(=O)N1CCc2nc(N3CCOCC3)[nH]c(=O)c2C1	13564786	IWETYXBJHAORTL-UHFFFAOYSA-N	321.381	0.084	0	40	DCAB	
COc1nn(C)cc1-c1nnc(SCC(=O)NC(C)C)n1C	12422593	XWXHJEGXEHQFLQ-UHFFFAOYSA-N	324.410	0.841	0	40	DCAB	
CN1C(=O)[C@H]2CN(c3ncnc4cc(F)ccc34)C[C@@H]2C1=O	1888847489	JYGPYYZWKLQFRL-QWRGUYRKSA-N	300.293	0.820	0	40	DCAB	
Cn1nc2c(c1CN1CCO[C@H](C(=O)N3CCCC3)C1)CCC2	1889101151	CVNVAKNLZRMPBN-INIZCTEOSA-N	318.421	0.732	0	40	DCAB	
CN(CCCNS(=O)(=O)c1cccs1)S(C)(=O)=O	30430837	LGQCDTVUZIOPBP-UHFFFAOYSA-N	312.438	0.308	0	40	DCAB	
CCN=c1nc(N2CCN([C@H]3CCCC[C@@H]3O)CC2)cc[nH]1	2087122751	QJJCDDSEVHGMGK-KBPBESRZSA-N	305.426	0.756	0	40	DCAB	
COc1cccc(CNC(=O)CN2CCS(=O)(=O)CC2)c1	45858258	HYSRURBFMXACIZ-UHFFFAOYSA-N	312.391	0.042	0	40	DCAB	
CCCCOC(=O)CCc1nc2c([nH]1)c(=O)n(C)c(=O)n2C	8581226	HUSRPUCZOGLUMR-UHFFFAOYSA-N	308.338	0.236	0	40	DCAB	
NS(=O)(=O)c1cccc(CNC(=O)NCC(F)(F)F)c1	41199318	GCINPTDIRIKCBA-UHFFFAOYSA-N	311.285	0.696	0	40	DCAB	
CC(C)[C@@H](CNc1ccc2nnnn2n1)N1CCN(C)CC1	22917167	ZLDHEKHCFVTCCK-GFCCVEGCSA-N	304.402	0.203	0	40	DCAB	
CCN(CC(=O)NC(C)C)Cc1nc(O)c2cnn(C)c2n1	54417683	UTDLTNLELPNKHV-UHFFFAOYSA-N	306.370	0.415	0	40	DCAB	
CCS(=O)(=O)N1CCC(Nc2ncnc3c2cnn3C)CC1	42678360	BCRCIAAXXQIZGH-UHFFFAOYSA-N	324.410	0.589	0	40	DCAB	
Cc1nn(C)c(C)c1C(=O)C(=O)Nc1ccccc1C(N)=O	57924879	QYEARGILZXKCJQ-UHFFFAOYSA-N	300.318	0.957	0	40	DCAB	
CC[C@H](CO)NC(=O)C(=O)Nc1ccccc1C(=O)NC1CC1	408707486	BZWAPNJMUBMQGT-SNVBAGLBSA-N	319.361	0.404	0	40	DCAB	
CS(=O)(=O)NC1CCN(C(=O)CCc2ccco2)CC1	10667419	JPBKXZODESFVSO-UHFFFAOYSA-N	300.380	0.752	0	40	DCAB	
O=C(c1cc[nH]n1)N1CCN(C[C@H](O)c2ccccc2)CC1	70016053	IEKLJGNTRBWOOL-HNNXBMFYSA-N	300.362	0.901	0	40	DCAB	
C[C@H]1CN(C[C@H](O)CN2CCC[C@@H]2Cn2cncn2)C[C@@H](C)O1	69490228	XIIDOIAPWHAMKG-QXSJWSMHSA-N	323.441	0.213	0	40	DCAB	
CN(C)C[C@H]1CN(C[C@H](O)COCc2ccccc2)CCO1	69814272	YUKYWKABRJISOK-IRXDYDNUSA-N	308.422	0.827	0	40	DCAB	
CC(=O)N[C@@H](CSc1nc(Cl)nc2nc[nH]c12)C(=O)O	9421458	AJTHHITYMWBJEB-YFKPBYRVSA-N	315.742	0.688	0	40	DCAB	
NC(=O)C1CCN(C(=O)Cc2ccc3c(c2)OCCO3)CC1	9576244	QUEVGLBJOPTHAQ-UHFFFAOYSA-N	304.346	0.724	0	40	DCAB	
CN(C[C@H](O)Cn1cccn1)C[C@H]1CCCN1c1cccnn1	71877487	PEUZKZHFKNOAHV-CABCVRRESA-N	316.409	0.635	0	40	DCAB	
CC(=O)N1CCCN(C(=O)NCc2nnc3ccccn23)CC1	89930546	XKTHGLNUMPZIDA-UHFFFAOYSA-N	316.365	0.493	0	40	DCAB	
CC[C@@H](O)CN1CCN(C(=O)c2cccc(C(N)=O)c2)CC1	72268875	DBDDHCLMEKKIRT-CQSZACIVSA-N	305.378	0.314	0	40	DCAB	
CCCS(=O)(=O)[C@@H](C)C(=O)N[C@@H]1CCc2nc(C)cn2C1	72279107	IWGXCURBXBIFGP-NWDGAFQWSA-N	313.423	0.836	0	40	DCAB	
C[C@H](CNC(=O)N1CCN(Cc2ccon2)CC1)N(C)C1CC1	74100662	DOIXCEVBDAXPPR-CYBMUJFWSA-N	321.425	0.985	0	40	DCAB	
NC(=O)N1CCC[C@H]1COC(=O)c1ccnc(-n2ccnc2)c1	95942877	WTYVASMMXVDOIO-LBPRGKRZSA-N	315.333	0.967	0	40	DCAB	
CN(C(=O)NC[C@H]1Cc2ccccc2O1)[C@H]1CCS(=O)(=O)C1	89335163	VKVGFNVBWCOXPM-QWHCGFSZSA-N	324.402	0.819	0	40	DCAB	
Cc1n[nH]cc1CNC(=O)[C@@H](Cc1ccccc1)n1cnnn1	76854769	TUAHNSVICAMPPN-CQSZACIVSA-N	311.349	0.805	0	40	DCAB	
Cc1nn(C)c2cn([C@@H](C)C(=O)NCC(=O)N3CCCC3)nc12	40715063	SSKVQQVCUPJPJB-NSHDSACASA-N	318.381	0.378	0	40	DCAB	
O=C1CC[C@@H](C(=O)N2CCN(c3cc(F)ccc3F)CC2)N1	96456095	WAGXYOVPYXNEBF-LBPRGKRZSA-N	309.316	0.892	0	40	DCAB	
CCn1ncc2c1[C@H](COC)CN(S(=O)(=O)N(C)C)C2	96198340	XFDYLUZRPJGSON-NSHDSACASA-N	302.400	0.255	0	40	DCAB	
COCCN1CC[C@]2(CN(C(=O)c3cnccn3)C[C@H]2C)C1=O	96201663	SCCYNOMWYCBNFR-MLGOLLRUSA-N	318.377	0.434	0	40	DCAB	
CNC(=O)[C@]1(C)CN(C(=O)c2cnc(C(C)C)nc2)CCO1	257263895	LRXAWQUJSMOAAQ-HNNXBMFYSA-N	306.366	0.577	0	40	DCAB	
C[C@@]1(C(N)=O)CN(Cc2ccc(S(C)(=O)=O)cc2)CCO1	257272179	NBIQNPXTXOSWQH-AWEZNQCLSA-N	312.391	0.166	0	40	DCAB	
NC[C@H]1O[C@@H]2C[C@@H](CC(=O)NCc3ccc(F)cc3)O[C@@H]2[C@@H]1O	604382017	YZQXRYCGEVVEME-HGYYMRRCSA-N	324.352	0.077	0	40	DCAB	biogenic,in-vitro
CN1CCN(C(=O)C2CCC(F)(F)CC2)C[C@H](C(N)=O)C1	257312914	UQEJRENUCAUQIF-LLVKDONJSA-N	303.353	0.687	0	40	DCAB	
O=C(COc1ccc(F)c(Cl)c1)N[C@@H]1CC[C@@H](O)[C@@H]1O	257280783	OMLGNUCKFOYVBH-NQBHXWOUSA-N	303.717	0.858	0	40	DCAB	
CC(C)(C)OC(=O)[C@H]1CCCCN1C(=O)C1(NC(N)=O)CC1	390834601	HVRSWZFBCZTGGY-SNVBAGLBSA-N	311.382	0.910	0	40	DCAB	
CSCC(=O)N1CC2(C[C@H](Oc3cnccn3)CCO2)C1	575404991	QSMGHYYKMSWABH-LLVKDONJSA-N	309.391	0.978	0	40	DCAB	
CCN1CCCC[C@@H]1CNc1ncnc(C(=O)OC)c1OC	585141932	IVQGXUOAJAZDSO-LLVKDONJSA-N	308.382	1.558	0	40	DCAB	
C[C@@H](NC(=O)C1=NN(C)C(=O)CC1)c1nnc2n1CCCCC2	46353656	PQGUIDQAGVEKBY-SNVBAGLBSA-N	318.381	0.790	0	40	DCAB	
CCn1cnnc1CNC(=O)c1cccc(CS(C)(=O)=O)c1	47021478	GNHKNNRGAKBQLU-UHFFFAOYSA-N	322.390	0.773	0	40	DCAB	
C[C@H](C(=O)NCCc1c[nH]c2ccccc12)N(C)CC(N)=O	52831360	SKAISCYYXPIJNG-LLVKDONJSA-N	302.378	0.632	0	40	DCAB	
COc1ccc(/C=C/C(=O)NC(=S)Nc2nnn(C)n2)cc1	8053659	BISAXUQVNUNJES-VMPITWQZSA-N	318.362	0.745	0	40	DCAB	
N[C@H](CS[C@@H]1CC(=O)N(c2ccccc2F)C1=O)C(=O)O	16899851	NPUNKDFNKVITGB-PSASIEDQSA-N	312.322	0.603	0	40	DCAB	
COc1cccc(N2C[C@@H](NS(=O)(=O)N(C)C)CC2=O)c1	5222017	WJHFIWZNYFAHOM-JTQLQIEISA-N	313.379	0.197	0	40	DCAB	
O=C(O)C1=C/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C=CC1=O	33917684	RAIIKCUIGMAOPN-DHDCSXOGSA-N	322.298	0.851	0	40	DCAB	in-vitro
COc1cc(OC)nc(N2CCN(c3cc(C)ncn3)CC2)n1	1888843885	TYWMLCCUDDOFCJ-UHFFFAOYSA-N	316.365	0.919	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CC(n3nccn3)C2)cc1F	1848778300	VOADQHXOKRYPLJ-UHFFFAOYSA-N	312.326	0.671	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)NCCCn2ccnc2)cc1	23238738	XWNRKWXYMMFGFX-UHFFFAOYSA-N	322.390	0.611	0	40	DCAB	
O=C(c1cc[nH]n1)N1C[C@@H]2OCCN(Cc3cccnc3)[C@@H]2C1	1565549722	AHZVOOFFGCUTEQ-CABCVRRESA-N	313.361	0.530	0	40	DCAB	
COCCNC(=O)[C@@H]1CN(C(=O)c2cc[nH]c2)C[C@H]2OCC[C@H]21	1565545333	ZQFVSGSJJQKGPH-BFHYXJOUSA-N	321.377	0.254	0	40	DCAB	
COCCn1ncc2c1COC[C@H]2CNC(=O)[C@H]1CCOC1	2055759431	YTVCZPODVPBIQX-NWDGAFQWSA-N	309.366	0.296	0	40	DCAB	
O=C(O)[C@@H](CO)NS(=O)(=O)c1ccccc1C(F)(F)F	20304870	KUQUFDWHYDXHCC-SSDOTTSWSA-N	313.253	0.429	0	40	DCAB	
Cn1ccc(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)n1	100769181	LRCYVDNBBQLNJZ-PHIMTYICSA-N	302.334	0.700	0	40	DCAB	
Cn1c(=O)ccn(CC(=O)NCCc2c(F)cccc2F)c1=O	40553994	NNLVDGIHNDJDDH-UHFFFAOYSA-N	323.299	0.184	0	40	DCAB	
O=C(Cn1ccc(=O)[nH]c1=O)N1CCC[C@H]1c1ccsc1	40534485	BRNJZFIVYODONC-NSHDSACASA-N	305.359	0.962	0	40	DCAB	
NS(=O)(=O)c1ccc(CCNC(=O)c2ccncc2)cc1	2645303	RNHFJXKKZQLJFK-UHFFFAOYSA-N	305.359	0.702	0	40	DCAB	
O=C(c1c[nH]c(=O)[nH]1)N1CCN(C(=O)C2[C@H]3CCCC[C@H]23)CC1	101409639	NYYXFVXMWCMYAN-QWRGUYRKSA-N	318.377	0.424	0	40	DCAB	
Cc1cc(C)n2nc(SCC(=O)N3CCNC3=O)nc2n1	6582814	FPXBRRIYBRBYEG-UHFFFAOYSA-N	306.351	0.385	0	40	DCAB	
C[C@H](NC(=O)NCc1cccnc1N(C)C)c1nncn1C	46287203	SBSQQIAZBMCOOO-JTQLQIEISA-N	303.370	0.837	0	40	DCAB	
Cn1ccs/c1=N\C(=O)Cn1c(=O)[nH]c(=O)c2ccccc21	22834190	ALUPBCJGEDGOAS-PFONDFGASA-N	316.342	0.217	0	40	DCAB	
COCCOC[C@@]1(CNCc2cccnc2)C[C@H](O)[C@H](O)C1	107283911	BBOAVWUIKLDNQF-MUJYYYPQSA-N	310.394	0.336	0	40	DCAB	biogenic,in-vitro
C[C@@H]1C[C@H]1C(=O)N1CCN([C@H](C)C(=O)N2CCOCC2)CC1	106870889	XKPOWSITRBQZQU-MGPQQGTHSA-N	309.410	0.034	0	40	DCAB	
O=C1NC[C@@H](C(=O)NC[C@@H]2CCCN(Cc3ccccc3)C2)N1	89834919	XEMVDFRYCLXKJJ-GJZGRUSLSA-N	316.405	0.696	0	40	DCAB	
COCCNC(=O)NC[C@@H](c1ccc(C)o1)N1CCOCC1	44892575	FBOGZEOPDYQJNG-ZDUSSCGKSA-N	311.382	0.907	0	40	DCAB	
C[C@@H](CN1CCOCC1)NC(=O)CCN1CCSC1=O	44940441	HPVGEMHWSXVMNO-NSHDSACASA-N	301.412	0.382	0	40	DCAB	
CNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1C(=O)O	37838926	MSBRGZPIPUSZTC-SNVBAGLBSA-N	312.347	0.284	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc2oc(SCC(N)=O)nc2c1	3435087	GIUGJCJZIRVNMN-UHFFFAOYSA-N	315.376	0.656	0	40	DCAB	
Cc1noc([C@@H](C)N2CCN(Cc3cnn(CCO)c3)CC2)n1	69950501	LSUVTUHUWRFROC-GFCCVEGCSA-N	320.397	0.446	0	40	DCAB	
COCCCNC(=O)C(=O)Nc1ccccc1C(=O)NC(C)C	408709952	ZWWCMSIFNLXJMS-UHFFFAOYSA-N	321.377	0.916	0	40	DCAB	
CCOc1ccc(-c2c(C(=O)O)nnn2-c2nonc2N)cc1	5451619	CHEQLLGPCKUFSX-UHFFFAOYSA-N	316.277	0.996	0	40	DCAB	
O=S(=O)(Nc1ccc(-n2cnnn2)cc1)[C@@H]1CCCC[C@H]1O	72232509	NKYYCXSMSVUJQB-CHWSQXEVSA-N	323.378	0.708	0	40	DCAB	
Cc1cn2c(n1)CC[C@H](NC(=O)c1ccc(N(C)C)nn1)C2	72242391	MJHMDAPIZIECLW-NSHDSACASA-N	300.366	0.792	0	40	DCAB	
O=c1[nH]c2ccccc2n1C1CCN(C[C@@]2(O)CCNC2)CC1	72430586	WUDVLQGDXUIFNP-QGZVFWFLSA-N	316.405	0.691	0	40	DCAB	
O=C(Cn1cnnn1)Nc1cccn(Cc2ccccc2)c1=O	84544781	QRJHKYHTRAZVTD-UHFFFAOYSA-N	310.317	0.522	0	40	DCAB	
Cc1cccc(C(N)=O)c1NCC(=O)N(C)Cc1cnn(C)c1	85279688	RQMUCDQHJICBKR-UHFFFAOYSA-N	315.377	0.898	0	40	DCAB	
O=S1(=O)[C@H]2C[C@@H]3CNC[C@@]2(CN1CCc1ccccc1)O3	306131961	KTZGRMNWJCGLEK-ILXRZTDVSA-N	308.403	0.374	0	40	DCAB	
Nc1nc(SCc2ccccn2)nn1CC(=O)NC1CC1	35315526	KONAGULMICBXLM-UHFFFAOYSA-N	304.379	0.826	0	40	DCAB	
CN1C(=O)NCC12CCN(C(=O)CN1CCC(C)(C)C1)CC2	563407304	FJCUGGYACWKEHZ-UHFFFAOYSA-N	308.426	0.735	0	40	DCAB	
CNC(=O)COc1ccc(S(=O)(=O)NC2CC2)cc1Cl	226743907	JNGWRLOLCYORDU-UHFFFAOYSA-N	318.782	0.906	0	40	DCAB	
Cc1nn(C)c(C)c1CCCNC(=O)NCC(=O)N1CCCC1	91597287	MIGDQFRIMKVMQZ-UHFFFAOYSA-N	321.425	0.891	0	40	DCAB	
O=C(NC[C@H]1CC2(CO1)CN(C(=O)c1ccno1)C2)C1CCC1	96239530	ZLXGGQMOCMOJHY-GFCCVEGCSA-N	319.361	0.822	0	40	DCAB	
COCc1cccc(C(=O)N2CC[C@H]3OCC(=O)N[C@H]3C2)c1	257323807	WLXBTSAPVAVSBG-UONOGXRCSA-N	304.346	0.563	0	40	DCAB	
O=C1CO[C@@H]2CCN(C(=O)c3cccc4cccnc34)C[C@@H]2N1	257293187	QOMKHNPUQJJQTO-UONOGXRCSA-N	311.341	0.964	0	40	DCAB	
CN(C[C@@]1(O)CCN(c2ccccn2)C1)C(=O)CCC(=O)O	257220931	DMWHRKKPLBWQLR-HNNXBMFYSA-N	307.350	0.346	0	40	DCAB	
O=S(=O)(c1cccs1)N1CC[C@@](O)(CN2CCCC2)C1	257214375	CLTGUVVSGIKJTI-CYBMUJFWSA-N	316.448	0.969	0	40	DCAB	
CC(=O)N1CCCC[C@@H]2[C@H]1CCCN2C(=O)CN1CCOCC1	257261606	LIBALDKAJMOCKO-HZPDHXFCSA-N	323.437	0.711	0	40	DCAB	
O=C(O)[C@@H]1CCN(C(=O)[C@@H]2CC(=O)N(CC(F)(F)F)C2)C1	62118605	FUZLQUVRCWGHOI-HTQZYQBOSA-N	308.256	0.330	0	40	DCAB	
Cc1nc(O)cc([C@H]2CN(C(=O)c3cncnc3)CCO2)n1	257204476	AUTQEGHEBCVDSF-GFCCVEGCSA-N	301.306	0.494	0	40	DCAB	
COCC(=O)N1C[C@@H]2COCCN2C2(C1)CN(C1CCCC1)C2	604380998	ANNDHOGCFAUSHP-OAHLLOKOSA-N	323.437	0.173	0	40	DCAB	biogenic,in-vitro
Cn1nc(C(=O)N2CCC[C@@H](Oc3ccncc3)C2)ccc1=O	575606291	NSFBQFRWZXPKID-CYBMUJFWSA-N	314.345	0.859	0	40	DCAB	
CN(C(=O)N1CCC[C@H](CC(=O)O)C1)[C@@H]1CCS(=O)(=O)C1	54304139	YSVCKPZVOKSGFJ-GHMZBOCLSA-N	318.395	0.412	0	40	DCAB	
Cc1ccc(C(=O)NC2CCN(CC(=O)N(C)C)CC2)cn1	68602885	NISLUJZVEYCMQD-UHFFFAOYSA-N	304.394	0.672	0	40	DCAB	
CN([C@@H]1CCN(c2cc(=O)n3ccccc3n2)C1)S(C)(=O)=O	1888853684	NMKWGXLPWHXVLK-LLVKDONJSA-N	322.390	0.165	0	40	DCAB	
CC(=O)N1CCC(C(=O)N=c2ccn(C)[nH]2)(n2cccn2)CC1	2055708240	WJGADSOQDVVDPH-UHFFFAOYSA-N	316.365	0.015	0	40	DCAB	
CNC(=O)[C@]1(n2cccn2)CCCN(C(=O)c2ccoc2)C1	2055771523	FHCIFWVMMMFWMA-HNNXBMFYSA-N	302.334	0.854	0	40	DCAB	
COC(=O)[C@H]1c2c(oc3cc(CO)cc(O)c3c2=O)C=C[C@@H]1O	9082	MPAKYMOQGZITTQ-ISVAXAHUSA-N	318.281	0.635	0	40	DCAB	biogenic,in-vitro
Cc1nn([C@H](C)C(=O)NN2CCOCC2)cc1Br	2775047	RJODOKPYVVEOBH-SECBINFHSA-N	317.187	0.878	0	40	DCAB	
CCOC(=O)CNC(=O)CSc1nnc(-c2ccco2)n1C	4535161	RSVFGBTUGCMOBF-UHFFFAOYSA-N	324.362	0.847	0	40	DCAB	
O=c1[nH]c2ccc(S(=O)(=O)NCc3ccncc3)cc2o1	6102032	KLHNHVOOOANVSN-UHFFFAOYSA-N	305.315	0.995	0	40	DCAB	
COc1ccc(S(=O)(=O)NCC(=O)NCC(C)C)cc1	6326328	NEWMFUSBFLWZCU-UHFFFAOYSA-N	300.380	0.746	0	40	DCAB	
CCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)cs1	6680841	KDVQKCWEBLXJMQ-UHFFFAOYSA-N	304.393	0.519	0	40	DCAB	
CN(Cc1ccc2c(c1)OCO2)C(=O)CN(C)S(C)(=O)=O	46042254	DCJCLADEHCRGQT-UHFFFAOYSA-N	314.363	0.265	0	40	DCAB	
Nc1nc(O)c2c(n1)NCN(c1ccc(S(=O)(=O)O)cc1)C2	8627226	YJWCBXRCOOFJPI-UHFFFAOYSA-N	323.334	0.401	0	40	DCAB	
CC(C)(C)NC(=O)CNC(=O)c1cccc(S(C)(=O)=O)c1	21558397	PJQPTHMNASWOOX-UHFFFAOYSA-N	312.391	0.735	0	40	DCAB	
CN1N=C(C(=O)N2Cc3ccccc3C[C@@H]2C(N)=O)CCC1=O	32836819	NGYNFVYARGPPAB-CYBMUJFWSA-N	314.345	0.033	0	40	DCAB	
COc1cc(C(=O)NCC(F)(F)F)ccc1OCC(N)=O	52549485	XSMOEAZJMOQOQT-UHFFFAOYSA-N	306.240	0.851	0	40	DCAB	
O=C(NCCCN1CCN(c2ncccn2)CC1)C1CCC1	22955917	VFTBNCPMYGEHIV-UHFFFAOYSA-N	303.410	0.905	0	40	DCAB	
Cc1nc(CN2CCN(C(=O)CN3CCCC3=O)CC2)cs1	42359944	TUBJXIIAUJVILP-UHFFFAOYSA-N	322.434	0.718	0	40	DCAB	
CN(C[C@@H]1COc2ccccc2O1)C(=O)C1=NN(C)C(=O)CC1	24661313	WRABPUVDGSBSCP-LLVKDONJSA-N	317.345	0.893	0	40	DCAB	
Cc1ccc(CN(C)C(=O)CN2CCN(C[C@@H](C)O)[C@@H](C)C2)o1	106869311	ZGCXNPHCLQVQAT-UONOGXRCSA-N	323.437	0.933	0	40	DCAB	
CN(C[C@@H]1COc2ccccc2O1)C(=O)[C@@H]1CCC(=O)NC1	47700561	FWNDHLFVFIAAOK-VXGBXAGGSA-N	304.346	0.811	0	40	DCAB	
CC(=O)N1CCC(C(=O)N2CCN(c3cnccn3)CC2)CC1	44896636	AODVGLOOIPTCMQ-UHFFFAOYSA-N	317.393	0.384	0	40	DCAB	
CC[C@@H](C)[C@H](NC(=O)C1CCN(C(=O)[C@H](C)N)CC1)C(=O)O	2138069	PNYHQGAKHDCYEJ-SCVCMEIPSA-N	313.398	0.188	0	40	DCAB	biogenic
C[C@@H]1CCCCN1S(=O)(=O)NCCCN1CCOCC1	58365898	ZOYSSRDVERWGNF-CYBMUJFWSA-N	305.444	0.418	0	40	DCAB	
C[C@H]1CN(C(=O)CCn2nnc3ccccc3c2=O)C[C@@H](C)O1	28655869	MZLFGVDBNQCSDN-TXEJJXNPSA-N	316.361	0.817	0	40	DCAB	
O=C(NCCS(=O)(=O)NCC1CCC1)N1CCSCC1	69124656	UFUQZONDHSGQSN-UHFFFAOYSA-N	321.468	0.464	0	40	DCAB	
CCc1nnc2n1CCN(C[C@@H](O)CN1CCC(C)CC1)C2	69773617	MDCONTDHGQSOFB-AWEZNQCLSA-N	307.442	0.749	0	40	DCAB	
NC(=O)NC(=O)CCN1CCN(C(=O)CC2CCCC2)CC1	69351528	DQOZGSIILHYXMZ-UHFFFAOYSA-N	310.398	0.296	0	40	DCAB	
Cc1cccc(CCNC(=O)CN2CCS(=O)(=O)CC2)c1	69490241	YCFBSXHGTVEMDU-UHFFFAOYSA-N	310.419	0.384	0	40	DCAB	
O=C([C@@H]1CC(=O)N(C2CC2)C1)N1CCC[C@@H](n2cncn2)C1	72234811	SXQMOJCTXXRBHE-DGCLKSJQSA-N	303.366	0.453	0	40	DCAB	
O=C(CSCC(=O)N1C[C@@H]2CCC[C@H]2C1)N1CCOCC1	79093765	RSBZWSIVZNBFMP-STQMWFEESA-N	312.435	0.837	0	40	DCAB	
CNS(=O)(=O)C[C@@H]1CCCN1Cc1occc1C(=O)OC	75105063	JNLWCDOWIWOFDJ-JTQLQIEISA-N	316.379	0.580	0	40	DCAB	
COC(=O)c1c(C)[nH]c(C(=O)NCc2nnc3n2CCC3)c1C	22190766	UNBBFJZMGCFRFO-UHFFFAOYSA-N	317.349	0.886	0	40	DCAB	
CC(C)c1nnc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)s1	530095467	LVLXLKZIVNXLCK-UHFFFAOYSA-N	320.378	0.457	0	40	DCAB	
C[C@H](O)CNS(=O)(=O)C[C@@H]1CCCN(C(=O)[C@H]2C[C@H]2C)C1	521396658	BWDCEALEUBHILD-XQHKEYJVSA-N	318.439	0.181	0	40	DCAB	
CC(=O)N1CC(c2nc(C)cc(NC[C@@H]3COCCO3)n2)C1	72365191	LNQRZUFFTXLJKH-CYBMUJFWSA-N	306.366	0.558	0	40	DCAB	
CCNS(=O)(=O)[C@@H]1CCN([C@@H](C(=O)O)c2ccccc2)C1	565837453	DKIWUMCDNYNROT-CHWSQXEVSA-N	312.391	0.826	0	40	DCAB	
C[C@@H](Cn1ncc2ccccc2c1=O)NC(=O)[C@@H]1CCCN1	182879303	XROQPQDGNIZRJZ-FZMZJTMJSA-N	300.362	0.653	0	40	DCAB	
C=CCOC[C@H](O)CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	43737039	HETZRKDPACLXIP-QLFBSQMISA-N	304.390	0.831	0	40	DCAB	
NS(=O)(=O)Nc1cccc(NC(=O)c2ncccc2O)c1	40378490	WFLGPQAHTVGOCS-UHFFFAOYSA-N	308.319	0.655	0	40	DCAB	
Cc1nnnn1-c1cccc(NC(=O)C(=O)N2CCCCC2)c1	40267383	ZDCPIFWQDFOEIM-UHFFFAOYSA-N	314.349	0.922	0	40	DCAB	
Cc1cc(NC(=O)C(=O)NCC2(O)Cc3ccccc3C2)no1	225717003	HSYFOROEQJLEPL-UHFFFAOYSA-N	315.329	0.568	0	40	DCAB	
CCNS(=O)(=O)N1CC[C@@H](CN(C)Cc2cccnc2)C1	192940586	OXQHLKKSUSZUBI-AWEZNQCLSA-N	312.439	0.690	0	40	DCAB	
Cn1cccc1CNC(=O)Cn1nc2c(cc1=O)CCCC2	96345007	OWJLLDAWMYIFLU-UHFFFAOYSA-N	300.362	0.777	0	40	DCAB	
O=C(NC1CCC1)[C@H]1C[C@@H]2CN(S(=O)(=O)C3CC3)C[C@H]1O2	96253138	MAZRNVPNIYDDCC-KGYLQXTDSA-N	314.407	0.237	0	40	DCAB	
CCO[C@H]1CC[C@H]2[C@H]1OCCN2S(=O)(=O)c1cn(C)cn1	96041977	CZJQUBXQWNRZRE-GMXVVIOVSA-N	315.395	0.377	0	40	DCAB	
CN(C)C(=O)CO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1ccccn1	96057847	VGCSZZHZELLFLH-ZMSDIMECSA-N	319.405	0.918	0	40	DCAB	
NC(=O)[C@H]1CN(C(=O)CCCc2c[nH]c3ccccc23)CCN1	257324707	WPTWCSWNOFALLZ-OAHLLOKOSA-N	314.389	0.776	0	40	DCAB	
COc1cc(NC2=CC(=O)NC2)ccc1N1CCCS1(=O)=O	524733200	DZYMRPLUCPPPQV-UHFFFAOYSA-N	323.374	0.661	0	40	DCAB	
O=C(Cn1cccn1)NC[C@]1(O)CCCN(c2ccccn2)C1	257225635	FHCKYFDZOXFNQS-MRXNPFEDSA-N	315.377	0.426	0	40	DCAB	
C[C@]1(C(N)=O)CN(C(=O)c2cc(-c3cccnc3)[nH]n2)CCO1	257204400	AUJYTRNLHMOHMY-OAHLLOKOSA-N	315.333	0.188	0	40	DCAB	
CN(C)C[C@]1(O)CCN(C(=O)c2ccc3oc(=O)n(C)c3c2)C1	257210253	BTUVJZRWJBZOSP-MRXNPFEDSA-N	319.361	0.270	0	40	DCAB	
Cc1nn(C)c(C)c1[C@H](C)C(=O)Nc1ncn(CC(=O)O)n1	647782598	UDPZEWXWWOXGQH-ZETCQYMHSA-N	306.326	0.455	0	40	DCAB	
COc1c(C(=O)N2CCC[C@@H](n3cncn3)C2)c(C)nn1C	72281087	YGHNDULTPGYAPG-LLVKDONJSA-N	304.354	0.806	0	40	DCAB	
COC(=O)[C@H]1Cc2nc[nH]c2[C@H](c2c(CO)cnc(C)c2O)N1	13211775	SQQRDIAUTMZIQN-MFKMUULPSA-N	318.333	0.088	0	40	DCAB	
O=C(O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@](CO)(O4)[C@@H]3C2=O)cc1	169687016	QEFAKEKZWPNTQW-BUWBCJGYSA-N	315.281	0.190	0	40	DCAB	
CNS(=O)(=O)Cc1ccc(CNC(=O)[C@@H]2CCCO2)cc1	25407122	QGXJXFPQESJSNW-ZDUSSCGKSA-N	312.391	0.531	0	40	DCAB	
CN1C(=O)CC[C@H]1c1nc(CNC(=O)c2ccncc2)no1	1775963898	IMUHGJFSIVWYGL-JTQLQIEISA-N	301.306	0.688	0	40	DCAB	biogenic,in-vitro
CC[C@H](CO)NC(=O)C(=O)Nc1c(C(N)=O)oc2ccccc12	10254181	DQSMEKSWRNQDHF-MRVPVSSYSA-N	319.317	0.357	0	40	DCAB	
O=C([C@H]1CCCN(c2ccn3nccc3n2)C1)N1CCOCC1	2086854654	PNUWSVKMDDZQCE-ZDUSSCGKSA-N	315.377	0.805	0	40	DCAB	
O=C(NCC1(O)CCCC1)C(=O)Nc1ccc2c(c1)OCO2	42382740	IZZDDTOWKSRDMV-UHFFFAOYSA-N	306.318	0.775	0	40	DCAB	
CCc1nnc(NC(=O)c2ccc(S(=O)(=O)NC)o2)s1	30568714	DGMGZPUPMMEYEG-UHFFFAOYSA-N	316.364	0.854	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(-n2ccnc2)nc1	40493499	DISRJJWKLBKDCH-LLVKDONJSA-N	306.347	0.184	0	40	DCAB	
CC(=O)N1CCc2cc(C(=O)N[C@@H]3CCS(=O)(=O)C3)ccc21	40475503	XJXPJBYHQRLVEW-CYBMUJFWSA-N	322.386	0.513	0	40	DCAB	
COC[C@@H](C)NC(=O)CCn1[nH]c(=O)c2ccccc2c1=O	40462895	OEAZNIRSVJKQFT-SNVBAGLBSA-N	305.334	0.231	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CCCN(C(=O)COCC2CC2)C1	40542730	RUUUPMRGJICEKT-LBPRGKRZSA-N	304.412	0.201	0	40	DCAB	
Cn1c(=O)c2sccc2n(CC(=O)N2CCCCC2)c1=O	6679647	VQJPJTZHCSWXGY-UHFFFAOYSA-N	307.375	0.774	0	40	DCAB	
O=C1CN(C(=S)NCCN2CCOCC2)c2ccccc2N1	21743299	XNQWFEAKGYBPBV-UHFFFAOYSA-N	320.418	0.652	0	40	DCAB	
O=C(NCCNc1ncccn1)c1ccnc(-n2cncn2)c1	53808082	GBQYNKFGRZQVGA-UHFFFAOYSA-N	310.321	0.294	0	40	DCAB	
CCCNC(=O)[C@@H](C)NC(=O)[C@@H]1CCCN(C(=O)N(C)C)C1	42467725	XHYQTEJKGRPLHG-VXGBXAGGSA-N	312.414	0.411	0	40	DCAB	
COC[C@@H](C)NC(=O)CS(=O)(=O)c1ccc(F)c(F)c1	47660709	JCORKMRHRJEZOM-MRVPVSSYSA-N	307.318	0.890	0	40	DCAB	
COCCN(CCOC)C(=O)c1ccc2c(c1)OCC(=O)N2	25133227	BKMSIMDPSCTKOM-UHFFFAOYSA-N	308.334	0.753	0	40	DCAB	
O=C(NCCNC(=O)c1cncc(O)c1)c1cncc(O)c1	1886304	DLBOHDIMXDVSDH-UHFFFAOYSA-N	302.290	0.048	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CCN(Cc2ccccn2)CC1	44895832	ZSHKKIDDQCBFCI-UHFFFAOYSA-N	312.439	0.786	0	40	DCAB	
C[C@H](C(=O)NCCOc1ccc2c(c1)OCO2)S(C)(=O)=O	44953845	PAXFONRJMHGCBA-SECBINFHSA-N	315.347	0.343	0	40	DCAB	
CS(=O)(=O)CCCNC(=O)[C@H]1Cc2ccccc2C(=O)O1	58433801	YGBQZJMBWHSCHS-GFCCVEGCSA-N	311.359	0.319	0	40	DCAB	
CCNC(=O)COc1ccc(N[C@@H](C)C(=O)NC(N)=O)cc1	28377430	PODPNDHMBGEGCH-VIFPVBQESA-N	308.338	0.197	0	40	DCAB	
COCCN1C[C@@H](C(=O)NCc2cccnc2OC)CC1=O	45348237	JIPOUQKQAMVTSJ-LBPRGKRZSA-N	307.350	0.201	0	40	DCAB	
O=S(=O)(N1CCCCC1)N1CCN(Cc2cccnc2)CC1	48277605	QGSNCXXUZPBUHM-UHFFFAOYSA-N	324.450	0.930	0	40	DCAB	
CC(NCCCn1ccnc1)=C1C(=O)N(C)C(=O)N(C)C1=O	4040181	CUIAGGWHDNNRMI-UHFFFAOYSA-N	305.338	0.187	0	40	DCAB	
C[C@@]1(C2CC2)NC(=O)N(Cn2nnc3ccccc3c2=O)C1=O	14186372	YRRHSOAFYMYNMZ-HNNXBMFYSA-N	313.317	0.470	0	40	DCAB	
O=C(NCCO)C(=O)Nc1sc2c(c1C(=O)O)CCCC2	6764262	PUAHQMJIOSDTMO-UHFFFAOYSA-N	312.347	0.372	0	40	DCAB	
CC(C)(O)CN1CCN(C(=O)CCOCC(F)(F)F)CC1	69844212	IYWYHVVFMDHTHH-UHFFFAOYSA-N	312.332	0.871	0	40	DCAB	
O=C(OCCN1C(=O)c2ccccc2C1=O)c1cc[n+]([O-])cc1	7681885	FZRDBNJKWAKFIL-UHFFFAOYSA-N	312.281	0.773	0	40	DCAB	
Nc1nonc1-n1nnc(C(=O)O)c1CSc1ccccn1	9130092	SAAFQTQJRSHYAX-UHFFFAOYSA-N	319.306	0.618	0	40	DCAB	
CCN(CC)C[C@H]1CO[C@@H]2CN(c3ccc4nncn4n3)C[C@H]12	306125805	DCVSLPRQJLHQAX-BFHYXJOUSA-N	316.409	0.917	0	40	DCAB	
C[C@@H](NC(=O)CN1CCCS(=O)(=O)CC1)c1ccccc1	71893661	VPTIEMBRLHCGJO-CYBMUJFWSA-N	310.419	0.984	0	40	DCAB	
C[C@H](O)CN1CCN(C(=O)c2c[nH]nc2-c2ccncc2)CC1	75604478	JOWVWGWAPAJXJW-LBPRGKRZSA-N	315.377	0.610	0	40	DCAB	
Cc1nc(CCNC(=O)[C@H](C)n2c(=O)oc3ccccc32)n[nH]1	95389609	LWUXQPHKDMZXMP-VIFPVBQESA-N	315.333	0.941	0	40	DCAB	
Cc1ccc(OCCC(=O)N[C@@H]2CCCN(CC(N)=O)C2)cc1	95396527	RNMSWVIKPFCRMS-CQSZACIVSA-N	319.405	0.830	0	40	DCAB	
C[C@H]1CN(C(=O)Cn2ncc(=O)c3ccccc32)C[C@@H]1N(C)C	84714319	DJMWXHPNQTWQNM-WFASDCNBSA-N	314.389	0.805	0	40	DCAB	
CN(C)c1ccc(C(=O)N2CCN([C@H]3CCC[C@H]3O)CC2)cn1	78788810	RYRFODAAEWEMCI-LSDHHAIUSA-N	318.421	0.819	0	40	DCAB	
CCOC(=O)c1cc(NC(=O)NCCN2CCOCC2)cn1C	75109124	JNHYYSHTNFKDCC-UHFFFAOYSA-N	324.381	0.656	0	40	DCAB	
CN(C)S(=O)(=O)CCCN1CCCC[C@H]1Cn1cncn1	75131982	GVUWSEUCYKUQQA-ZDUSSCGKSA-N	315.443	0.414	0	40	DCAB	
CNC(=O)[C@@H]1C[C@H]2CN(Cc3ccc(OC)cc3)C[C@H]2N1C	96054209	HTJRBZXBASHHHV-CWRNSKLLSA-N	303.406	0.946	0	40	DCAB	
CCO[C@@H]1COC2(CCN(C(=O)CS(C)(=O)=O)CC2)C1	96218334	PQYVSPGUXDVCLS-NSHDSACASA-N	305.396	0.218	0	40	DCAB	
CN(C)CCN1CCOC[C@]2(C1)CN(Cc1ccco1)CCO2	96049770	IFYZKKREKIFVBZ-KRWDZBQOSA-N	323.437	0.744	0	40	DCAB	
CN(C)C(=O)[C@H]1C[C@@]2(CCCN(Cc3cnn(C)c3)C2)CO1	96048885	KSNFBHPMOIJDER-GDBMZVCRSA-N	306.410	0.879	0	40	DCAB	
CCO[C@H]1CSC2(C1)CN(S(=O)(=O)c1cn(C)cn1)C2	248039725	NTPCYNZBHGODFI-SNVBAGLBSA-N	317.436	0.705	0	40	DCAB	
CNC(=O)[C@@H]1CN(C)CCN(C(=O)CC2(O)CCCCC2)C1	257326562	WXQSAZQJVGGNQN-CYBMUJFWSA-N	311.426	0.208	0	40	DCAB	
CNC(=O)[C@H]1CN(C(=O)Cc2ccccc2F)CCN1C(C)=O	257248042	JBUDCMXLKSEJQG-CQSZACIVSA-N	321.352	0.174	0	40	DCAB	
CC(C)N1C[C@@H]2COCCN2C2(CN(Cc3cncn3C)C2)C1	604381798	PAKWQBNLVWCDMR-MRXNPFEDSA-N	319.453	0.399	0	40	DCAB	biogenic,in-vitro
Cn1cccc1C(=O)N1CC[C@@H](c2[nH]ncc2S(C)(=O)=O)C1	257339026	YZWXQKPMLIWYFP-SNVBAGLBSA-N	322.390	0.781	0	40	DCAB	
CCS(=O)(=O)N1CCC(c2cc(O)n3nccc3n2)CC1	257216619	CVJUVLQBHRQKHQ-UHFFFAOYSA-N	310.379	0.964	0	40	DCAB	
O=C1c2ccccc2C(=O)N1C[C@@H](O)CN1CCC(F)(F)C1	390834487	ZQRDRBLBWSMZTJ-JTQLQIEISA-N	310.300	0.985	0	40	DCAB	
COCC(=O)N1Cc2ccnn2[C@@H](CC(=O)N2CCCCO2)C1	585095759	ITGXXPSUBHAJII-ZDUSSCGKSA-N	322.365	0.357	0	40	DCAB	
CCc1nc(CN2CCC[C@@H](NCCn3cncn3)C2)no1	69895062	LXMGXTYXCHMYJQ-GFCCVEGCSA-N	305.386	0.478	0	40	DCAB	
Nc1ncnc2c1ncn2S(=O)(=O)c1ccccc1C(=O)O	5394972	XUFTVHXZHZWUTF-UHFFFAOYSA-N	319.302	0.344	0	40	DCAB	
Cc1nccnc1C(=O)N1CC[C@H]2COCC(=O)N(C)[C@H]2C1	2037984729	LSXRYHUPLSFWHU-RYUDHWBXSA-N	304.350	0.104	0	40	DCAB	
Cc1cccnc1C(=O)N1CC[C@]2(COCC(=O)N(C)C2)C1	2037985166	ZROUSSCFHDXAFE-MRXNPFEDSA-N	303.362	0.711	0	40	DCAB	
CCc1cnc(N(C)C2CN(c3ccc4nncn4n3)C2)nc1	1565520674	DAPDYPFPGCWVRL-UHFFFAOYSA-N	310.365	0.802	0	40	DCAB	
O=C(Nc1cnccn1)[C@H]1C[C@H]2OCC[C@H]2N(C(=O)C2CC2)C1	2055746430	DJQZYIFYRPGVDG-YNEHKIRRSA-N	316.361	0.831	0	40	DCAB	
O=C(NCc1cccs1)NCc1nnc2c(O)nccn12	238921171	TXGNZXNGFTWCHP-UHFFFAOYSA-N	304.335	0.891	0	40	DCAB	
O=C1[C@H]2Cc3ccccc3CN2C(=O)N1[C@@H]1CCS(=O)(=O)C1	16031207	WPKUKLQILSUIFX-CHWSQXEVSA-N	320.370	0.563	0	40	DCAB	biogenic
O=C(CCNS(=O)(=O)c1cccnc1)Nc1cccnc1	40090988	LUCURWVLMVOKOT-UHFFFAOYSA-N	306.347	0.784	0	40	DCAB	
CCCCNC(=O)CN1CCN(C(=O)c2cnc(C)cn2)CC1	36686394	ARPUGNIRLGRPDW-UHFFFAOYSA-N	319.409	0.459	0	40	DCAB	
COc1cccc([C@@H]2CCCN2C(=O)CN2CCNC(=O)C2)c1	51379785	NPBNPGBFQZEHFN-HNNXBMFYSA-N	317.389	0.791	0	40	DCAB	
Cn1cc([C@H]2CCCN2CC(=O)N[C@@H]2CCCCNC2=O)cn1	69631977	BEEAVARTTSRJEE-ZIAGYGMSSA-N	319.409	0.342	0	40	DCAB	
Cn1ccc(NC(=O)CCn2nc(O)c3ccccc3c2=O)n1	29956259	ANKWXEIRMNUUBM-UHFFFAOYSA-N	313.317	0.864	0	40	DCAB	
CNS(=O)(=O)c1ccc(/C=C/C(=O)N2CCOC[C@@H]2C)cc1	33050331	UEHBNKWGGSRBHP-ZCRIDZFUSA-N	324.402	0.855	0	40	DCAB	
Cc1cc(C(=O)N2CCN(Cc3nnnn3C3CC3)CC2)on1	52965869	FSUJTIWGAXREGB-UHFFFAOYSA-N	317.353	0.262	0	40	DCAB	
c1cn2c(n1)CN(C[C@H]1CCOC1)C[C@@H](Cn1cncn1)C2	107210042	HNRKBGOLJFDGBE-ZIAGYGMSSA-N	302.382	0.643	0	40	DCAB	
COc1ccccc1N(C)CC(=O)N[C@@H]1CCS(=O)(=O)C1	59390134	CLTAQOQILKYAQF-LLVKDONJSA-N	312.391	0.435	0	40	DCAB	
CCCCS(=O)(=O)N1CCC[C@@H](Cn2cc(CO)nn2)C1	23380477	XTNCKSBTPUJTFI-LBPRGKRZSA-N	316.427	0.612	0	40	DCAB	
CC[C@H]1CCCN([C@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)C1	106064568	ODKDGZIJAATCKW-MNOVXSKESA-N	322.409	0.359	0	40	DCAB	
CS(=O)(=O)N1CCN(Cc2nnc3n2CCCCC3)CC1	55292390	GMSHNOYXDDVHST-UHFFFAOYSA-N	313.427	0.082	0	40	DCAB	
Cc1csc(N2CCCN(C(=O)[C@H]3COCCO3)CC2)n1	55760334	XSLKLBVSONTMMZ-GFCCVEGCSA-N	311.407	0.906	0	40	DCAB	
Cc1cccc(C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)n1	43647777	JVNPYEIFEWPVAB-CYBMUJFWSA-N	323.418	0.335	0	40	DCAB	
CC(C)[C@H](NC(=O)CN1C(=O)C(Cl)=C(Cl)C1=O)C(=O)O	2099859	LUQZCYXSMIAMOF-QMMMGPOBSA-N	323.132	0.270	0	40	DCAB	biogenic
CCNC(=O)NC(=O)CN1CCN(CCc2cccs2)CC1	58157766	UPDZVAFAQQNAET-UHFFFAOYSA-N	324.450	0.754	0	40	DCAB	
CN(CCOc1ccccc1)C(=O)N[C@H]1CCS(=O)(=O)C1	44891110	XUUWCQXNBBVUGG-LBPRGKRZSA-N	312.391	0.894	0	40	DCAB	
NS(=O)(=O)c1ccc(CCC(=O)Nc2nncs2)cc1	22704915	DONKOWMFMVREKK-UHFFFAOYSA-N	312.376	0.757	0	40	DCAB	
O=C(COC(=O)Cn1cncn1)Nc1ccc2c(c1)OCO2	3304115	OBDPPLKQQBKZCW-UHFFFAOYSA-N	304.262	0.189	0	40	DCAB	
C[C@@H]1Cc2ccccc2N1CC(=O)N[C@@H]1CCS(=O)(=O)C1	13039201	PDQUWKHJGGEGEP-DGCLKSJQSA-N	308.403	0.741	0	40	DCAB	
COCc1nc(C(=O)N[C@@]2(C)CCS(=O)(=O)C2)cs1	49221189	HLBSGGWDICWQIR-NSHDSACASA-N	304.393	0.597	0	40	DCAB	
Cc1cc(O)nc(Nn2ccc3c(cnc4nc(C)nn43)c2=O)n1	13638735	ILHICBHSNKANAK-UHFFFAOYSA-N	324.304	0.427	0	40	DCAB	
CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NCC(=O)O	5111668	QFIXSTFIDLLZJP-UHFFFAOYSA-N	319.321	0.952	0	40	DCAB	
O=C(CN[C@@H]1CCc2ncnn2C1)NCCc1cccs1	69902296	GEMUNJPIIFKCJX-LLVKDONJSA-N	305.407	0.603	0	40	DCAB	
C[C@H]1CN(C(=O)CN2C=Nc3ccccc3S2(=O)=O)CCO1	65562887	PJRDCDHPOYOLGD-NSHDSACASA-N	323.374	0.598	0	40	DCAB	
NC(=O)c1cccc(CCNC(=O)NC2CCC(O)CC2)c1	65564921	YJIDHPSXESGDOD-UHFFFAOYSA-N	305.378	0.931	0	40	DCAB	
O=C(Cn1nnc2ccccc2c1=O)NCCOc1ccccc1	6879638	LARHJPIRZKBTOD-UHFFFAOYSA-N	324.340	0.987	0	40	DCAB	
Cc1nc(-c2ccc(Cl)cc2)n(CC(N)=O)c(=O)c1CCO	67300747	BVQBKTDNXGILER-UHFFFAOYSA-N	321.764	0.892	0	40	DCAB	
CCCS(=O)(=O)CCN1CCN(c2nc(C)ns2)CC1	96452036	KRRDSPITKDPBGD-UHFFFAOYSA-N	318.468	0.793	0	40	DCAB	
COc1ccnc(N2CCN(C(=O)c3cc(C)nn3C)CC2)n1	71819954	ANHFFWPFCKQXII-UHFFFAOYSA-N	316.365	0.490	0	40	DCAB	
O=C1CN(C(=O)[C@H]2CCCN(Cc3cccc(F)c3)C2)CCN1	71839316	LGZUAPWGLQBRIK-AWEZNQCLSA-N	319.380	0.996	0	40	DCAB	
Cc1nc(C)n(C[C@@H]2CN(CC(=O)NC3CCCC3)CCO2)n1	72253429	LCTNFFLJIKXPON-HNNXBMFYSA-N	321.425	0.655	0	40	DCAB	
Cn1nc(C(=O)N[C@@H]2CCc3nccn3C2)c2ccccc2c1=O	97197702	GUPQSGYCLOZDTB-LLVKDONJSA-N	323.356	0.875	0	40	DCAB	
C[C@@H]1CN(C(=O)COC[C@@H]2CCCO2)C[C@H]1N1CCOCC1	76052497	GLBXSURCQBMNLL-QLFBSQMISA-N	312.410	0.361	0	40	DCAB	
COC(=O)NCC(=O)Nc1ccc(N2C[C@H](C)O[C@@H](C)C2)nc1	84713744	UHXHZOFFAAHZQM-QWRGUYRKSA-N	322.365	0.990	0	40	DCAB	
C[C@H](NC(=O)N(C)C[C@@H](O)CN1CCN(C)CC1)C(C)(C)C	95411298	GNSADXZPTLDPDQ-UONOGXRCSA-N	314.474	0.671	0	40	DCAB	
Cc1csc(S(=O)(=O)CC(=O)N2C[C@H](C)O[C@@H](C)C2)n1	76926151	RFSGEZLJRXRRPV-UWVGGRQHSA-N	318.420	0.861	0	40	DCAB	
CN1CCC[C@H](N2CCN(C(=O)c3ccc(O)cc3)CC2)C1=O	95995307	IDJIBYGRHWNEDH-HNNXBMFYSA-N	317.389	0.771	0	40	DCAB	
COc1ccc([C@H](O)CNC(=O)N[C@H]2CCCCNC2=O)cc1	89438841	NXEVUEKGWBXOQV-UONOGXRCSA-N	321.377	0.697	0	40	DCAB	
NS(=O)(=O)CC1CCN(c2cncc(-n3cccn3)n2)CC1	75051011	VEMSFUHJNQLGAN-UHFFFAOYSA-N	322.394	0.167	0	40	DCAB	
CCS(=O)(=O)CCN1Cc2ccnn2[C@@H](CCOC)C1	306128495	HCAKUEMGEOVSIN-ZDUSSCGKSA-N	301.412	0.711	0	40	DCAB	
COCc1nnc(NC(=O)C2(n3cnnn3)CCCCC2)s1	36366809	YSVDDKQOXKTPKT-UHFFFAOYSA-N	323.382	0.969	0	40	DCAB	
COc1cc(C)n(CCNC(=O)c2c(C)nn(C)c2C)c(=O)c1	238867709	MDVXTDXPPMOMQG-UHFFFAOYSA-N	318.377	0.946	0	40	DCAB	
COc1ccc(NC(=O)C(=O)NCCCn2ccnc2)cn1	40284436	VPXJEVBLSQUKIU-UHFFFAOYSA-N	303.322	0.432	0	40	DCAB	
CN1C2(CCC2)COC[C@]1(CO)CNC(=O)c1ccncc1	529754495	JUUKZWATAWOBRV-MRXNPFEDSA-N	305.378	0.427	0	40	DCAB	
Cc1noc(C[C@@H]2CO[C@@H]3CN(C(=O)c4ccncn4)C[C@H]23)n1	96215484	ADUWHIXGMCMGJX-NQBHXWOUSA-N	315.333	0.498	0	40	DCAB	
OCCOCc1nnn2c1CN(CCN1CCCC1)CCC2	96256061	VSKVNIUUSMLZGH-UHFFFAOYSA-N	309.414	0.089	0	40	DCAB	
CNc1nccnc1[C@@H]1CN(S(=O)(=O)c2cn[nH]c2)CCO1	257344921	ZZGGBTBIPJMDEL-JTQLQIEISA-N	324.366	0.004	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CCO[C@H](c2nccnc2N)C1	257262850	LNEISGGYHILTEU-JTQLQIEISA-N	315.399	0.019	0	40	DCAB	
Cc1noc(C)c1CCC(=O)N1CCN(C(C)C)[C@H](C(N)=O)C1	257335010	YIHQWKFSMZPHKF-AWEZNQCLSA-N	322.409	0.631	0	40	DCAB	
O=C(N[C@@H]1CN(CCC(F)(F)F)C[C@H]1O)c1cscn1	257223910	DZLSRIPXCAQPNM-VXNVDRBHSA-N	309.313	0.870	0	40	DCAB	
CN([C@H](C(=O)N1CCOCC1)c1ccccc1)S(C)(=O)=O	260793450	JRMBOQCZZAWBQQ-ZDUSSCGKSA-N	312.391	0.478	0	40	DCAB	
Cc1nn(C)c(C)c1[C@@H](C)C(=O)Nc1ncn(CC(=O)O)n1	647782597	UDPZEWXWWOXGQH-SSDOTTSWSA-N	306.326	0.455	0	40	DCAB	
CCN1CCN(C(=O)c2c(Br)cnn2C)CC1	55009906	VJQQBLPKZAGEOX-UHFFFAOYSA-N	301.188	0.960	0	40	DCAB	
CS(=O)(=O)NCCN1CCN(Cc2cccs2)CC1	107297809	CGROWRMRNTZXEJ-UHFFFAOYSA-N	303.453	0.415	0	40	DCAB	
NCCNC(=O)c1nc(-c2ccc(Br)o2)no1	12374943	YUMHNYQOTOBUSF-UHFFFAOYSA-N	301.100	0.781	0	40	DCAB	
C[C@H]1CN2CCC[C@@H]2CN1Cc1cnc(N2CCOCC2)nc1	19575824	MRCWZGHVMOHAFZ-GOEBONIOSA-N	317.437	0.982	0	40	DCAB	
CC(C)NC(=O)[C@H](C)N1CCN(c2nccn3nccc23)CC1	1888897324	XCDCZRXHXOAFPM-ZDUSSCGKSA-N	316.409	0.764	0	40	DCAB	
CC(C)Cn1nnnc1S[C@@H](C(=O)NC(N)=O)C(C)C	30397027	NEHOGDAHRMIVLO-MRVPVSSYSA-N	300.388	0.641	0	40	DCAB	
O=C(NCC(=O)N1CC[C@H](c2ncon2)C1)c1ccccc1	238845322	IEEQAOPVOBVGNV-LBPRGKRZSA-N	300.318	0.816	0	40	DCAB	
CN1C[C@]2(COCC1=O)CN(CCc1ccccc1)CCO2	2037981156	XEMBOMWMBZOYAI-QGZVFWFLSA-N	304.390	0.789	0	40	DCAB	
Cc1ccc(N2CCCS2(=O)=O)cc1NS(C)(=O)=O	5328948	FEDQOHUPPQCSSU-UHFFFAOYSA-N	304.393	0.906	0	40	DCAB	
O=c1cccnn1CCCNS(=O)(=O)c1ccc(F)cc1	23137438	BYYABCJITZKUSN-UHFFFAOYSA-N	311.338	0.751	0	40	DCAB	
Cc1ccc(NC(=O)Cn2nnc(C(=O)O)c2C(=O)O)cc1	4969648	GRNIVAIIQMSTJD-UHFFFAOYSA-N	304.262	0.622	0	40	DCAB	
COc1cc(CNn2c(C)n[nH]c2=S)ccc1OCC(N)=O	7602696	JPFUKMOWDBKYKP-UHFFFAOYSA-N	323.378	0.866	0	40	DCAB	
CC(=O)N[C@@H](C(=O)N1CCN(c2cnccn2)CC1)C(C)C	44895562	MDHVKBDIJCQSDZ-CQSZACIVSA-N	305.382	0.286	0	40	DCAB	
CCNC(=O)NC(=O)CN1C(=O)N[C@](C)(c2ccc(C)o2)C1=O	58283290	ISGVZKPXNLBPDR-CQSZACIVSA-N	322.321	0.201	0	40	DCAB	
CCS(=O)(=O)NCCCNCc1c(C)nn(C)c1N(C)C	58405371	HKNAURYQKHFEPV-UHFFFAOYSA-N	317.459	0.214	0	40	DCAB	
CC(C)(CO)NC(=O)C(=O)Nc1ccc(Cn2cncn2)cc1	13732627	OCEHNGUBZDWOES-UHFFFAOYSA-N	317.349	0.152	0	40	DCAB	
O=C(NCCCO)[C@H]1CCCN(c2ncnc3[nH]cnc23)C1	8791923	KYMRZDITJWISAV-JTQLQIEISA-N	304.354	0.068	0	40	DCAB	biogenic
COC(=O)Cn1c(=O)n(C)c(=O)c2c(C)c(C(C)=O)sc21	9183777	CKTZBHDRNITFOC-UHFFFAOYSA-N	310.331	0.446	0	40	DCAB	
CC1CCN(C[C@H](O)Cn2cnc3cnccc3c2=O)CC1	97080140	JBBSOBPZFSBIKU-ZDUSSCGKSA-N	302.378	0.884	0	40	DCAB	
C[C@H]1CN(C)CCN1CC(=O)NCCOc1cccc(F)c1	89939027	FDEJQIKTSFGOIO-ZDUSSCGKSA-N	309.385	0.957	0	40	DCAB	
Cc1cnn(C[C@H](C)N[C@H](C)C(=O)N2CCC[C@H](C(N)=O)C2)c1	75131780	JWLJNFAQGLSRSI-MJBXVCDLSA-N	321.425	0.282	0	40	DCAB	
c1nc(CN2CCC[C@@H](c3cc(N4CCNCC4)n[nH]3)C2)n[nH]1	1549285622	ABWHODSAHOPBAN-GFCCVEGCSA-N	316.413	0.317	0	40	DCAB	
C[C@H]1C[C@H]1C(=O)N1CC(CS(=O)(=O)NCc2ccco2)C1	521398234	DKCMREYGFHCFHL-GXFFZTMASA-N	312.391	0.813	0	40	DCAB	
CC(=O)N1CCN(C(=O)C(=O)Nc2cccc3[nH]ccc23)CC1	36360038	BAQZORGUXUREFT-UHFFFAOYSA-N	314.345	0.797	0	40	DCAB	
CS(=O)(=O)NCCn1ncc2c(N3CCCCC3)ncnc21	38522009	WHOOSKCMZBFBQQ-UHFFFAOYSA-N	324.410	0.366	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=O)c2cc(-c3ccco3)[nH]n2)CC1	36709864	RXBOEGHPUNEFRW-UHFFFAOYSA-N	324.362	0.387	0	40	DCAB	
CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(CO)C(=O)O	218381447	VBPMWKAAGQGWIR-CKYFFXLPSA-N	304.751	0.914	0	40	DCAB	
O=CN(CCNC(=O)c1ccccc1)[C@H]1CCS(=O)(=O)C1	217404105	XHZMCVDHMZIZTD-ZDUSSCGKSA-N	310.375	0.062	0	40	DCAB	
CNC(=O)CCNC(=O)[C@]1(C)CC(c2ccccc2OC)=NO1	226746360	XFCHDUYGRXPMLR-INIZCTEOSA-N	319.361	0.831	0	40	DCAB	
COC(=O)COc1ccc(S(=O)(=O)NCCCO)cc1F	226744713	DNZOMAPBKOLQIG-UHFFFAOYSA-N	321.326	0.038	0	40	DCAB	
COCC(=O)N1CCC2(CC[C@@H]2NC(=O)c2cnccn2)CC1	96051534	LPXIULRSYOKAJY-ZDUSSCGKSA-N	318.377	0.624	0	40	DCAB	
O=C(CCO)N1CC[C@@]2(C[C@H](Nc3ncccc3F)CO2)C1	96220108	HUJXDOXXTXMLSI-XHDPSFHLSA-N	309.341	0.775	0	40	DCAB	
O=C(c1ccnnc1)N1CCN2C[C@H](OCC3CC3)C[C@H]2C1	96183316	OZGIEAXOAZVJBL-LSDHHAIUSA-N	302.378	0.802	0	40	DCAB	
Cc1noc(C[C@H]2CO[C@@H]3CN(C(=O)C4CCOCC4)C[C@@H]32)n1	96216405	ASSWRJCIVXHFDD-BFHYXJOUSA-N	321.377	0.821	0	40	DCAB	
O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)NC[C@@H]1CCCO1	253618625	YOFGUGKCUZFQGX-FFNLUWKOSA-N	304.346	0.089	0	40	DCAB	
O[C@@H]1[C@H](Oc2cccc(F)c2)CC[C@@H](NCc2ccn[nH]2)[C@H]1O	257331165	XRRJBVSSVSMCAZ-KLHDSHLOSA-N	321.352	0.970	0	40	DCAB	
O=C(c1ccc2c(c1)OCO2)N1CCN(C[C@H](O)C2CC2)CC1	85436613	MMHAFRCIXGNLJY-AWEZNQCLSA-N	318.373	0.944	0	40	DCAB	
CN1CC[C@@]2(CN(C(=O)c3ccnnc3)CC(F)(F)C2)C1=O	585093179	HQLWRQDTKPCZAF-CYBMUJFWSA-N	310.304	0.806	0	40	DCAB	
CNC(=O)C[C@@H]1CN(C(=O)c2cccc(O)c2)Cc2ccnn21	585095357	RAEWWYBQGXXOKR-CYBMUJFWSA-N	314.345	0.922	0	40	DCAB	
CN(CC(N)=O)CC(=O)Nc1ccn(Cc2ccccc2)n1	52832080	BAHJQVIUHGVKFT-UHFFFAOYSA-N	301.350	0.287	0	40	DCAB	
COC(=O)[C@@H](CC(C)C)OC(=O)CSc1nnnn1C	95459579	KVLXZPCZWCSRFM-MRVPVSSYSA-N	302.356	0.433	0	40	DCAB	
CCn1nc(C)c(CN2CCN(S(=O)(=O)CC)CC2)c1C	95982450	UALNEVXAJYRPND-UHFFFAOYSA-N	314.455	0.987	0	40	DCAB	
CNC(=O)[C@@H]1CN(Cc2cncc(C)n2)CC12CCOCC2	2056225319	KTJVJYCBJKPTMN-AWEZNQCLSA-N	304.394	0.760	0	40	DCAB	
Cc1nnsc1C(=O)NCc1cn(-c2cccnc2)nn1	575618353	LXTRWEPNSPQLKE-UHFFFAOYSA-N	301.335	0.752	0	40	DCAB	
Cc1ccccc1[C@@H]1NC(=O)NC2=C1C(=O)N(C[C@@H](C)O)C2	12346017	YKGXZKRVJOOGKN-YGRLFVJLSA-N	301.346	0.826	0	40	DCAB	
CN(C)C(=O)N1CCN(Cn2c(=O)oc3ccccc32)CC1	40520036	NKAHLPFDHNMYCE-UHFFFAOYSA-N	304.350	0.851	0	40	DCAB	
COc1cccc(CNC(=O)NC[C@@H]2CCS(=O)(=O)C2)c1	45654620	GKSKUFZMZSCVKC-LBPRGKRZSA-N	312.391	0.929	0	40	DCAB	
COc1ccc(CC[C@@]2(C(OC)OC)NC(=O)NC2=O)cc1	2044111	WSYBTQRLXOZXRB-OAHLLOKOSA-N	308.334	0.825	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(N)=O)CC2)cc1	37190271	SJDVVTXJJQBIHF-LBPRGKRZSA-N	311.407	0.175	0	40	DCAB	
O=C(NCCO)[C@H]1[C@@H]2C=C[C@@]3(CN(c4ccccc4)C(=O)[C@H]13)O2	9302625	YJHMFMCJDXYIOD-WSMBLCCSSA-N	314.341	0.082	0	40	DCAB	
CN1N=C(C(=O)N2CCN(c3ccccn3)CC2)CCC1=O	53163052	AGGZFEFEKUNAKV-UHFFFAOYSA-N	301.350	0.338	0	40	DCAB	
CNC(=O)NC(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1	22801461	ODESJWXKFAJZQF-UHFFFAOYSA-N	324.812	0.913	0	40	DCAB	
O=C(NC[C@@H]1CCOC1)N[C@H]1CCCN(c2ncccn2)C1	47067726	QJKQLOCKBRRYSA-STQMWFEESA-N	305.382	0.781	0	40	DCAB	
CN(C)C(=O)c1cccc(NCC(=O)NC(=O)NC2CC2)c1	23902343	CBCJHFIHJSNBFE-UHFFFAOYSA-N	304.350	0.789	0	40	DCAB	
CCOC(=O)[C@H]1CCCCN1S(=O)(=O)N1CCSCC1	58266950	CQTWRUYHWDIOIU-LLVKDONJSA-N	322.452	0.698	0	40	DCAB	
CCc1ccc(O)c(C(=O)N2CCN(CC(=O)N(C)C)CC2)c1	58280904	LAYSOSUNLMPCBH-UHFFFAOYSA-N	319.405	0.801	0	40	DCAB	
CNC(=O)N1CCN(S(=O)(=O)N(C)C2CCCCC2)CC1	44911620	GHEGDECSCUGFBR-UHFFFAOYSA-N	318.443	0.453	0	40	DCAB	
COc1cc(/C=C/C(=O)N2CCNC(=O)C2)cc2c1OCCO2	12749201	ANNBPDOBMLNEBC-NSCUHMNNSA-N	318.329	0.438	0	40	DCAB	
C[C@@H](NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccc(F)c(F)c1	12808113	TUUBVODFRSOCTI-MRVPVSSYSA-N	309.272	0.692	0	40	DCAB	
CCNC(=O)NC(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O	3457962	CDORMKXIUMYQLD-UHFFFAOYSA-N	310.354	0.333	0	40	DCAB	
COCCN1CCCN(C(=O)CCNC(=O)[C@@H]2C[C@H]2C)CC1	48428900	VTWHYZIEUHASAB-ZIAGYGMSSA-N	311.426	0.329	0	40	DCAB	
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)Cc1ccccc1	12935184	BAFKSKVFLCVLNC-AWEZNQCLSA-N	310.419	0.812	0	40	DCAB	
COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1	6052068	JTWYPNOWQYYELW-ONGXEEELSA-N	319.766	0.637	0	40	DCAB	
Nc1nc(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)n[nH]1	6101995	GZQLOBGVZRCIRA-UHFFFAOYSA-N	305.323	0.287	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(N2CCCC2=O)cc1	14075966	HUYBVTVEVIPCTQ-GFCCVEGCSA-N	322.386	0.730	0	40	DCAB	
NS(=O)(=O)c1ccc(NC(=O)N[C@H]2CCN(C3CC3)C2)cc1	65536990	BLRPMIALKXHSPO-NSHDSACASA-N	324.406	0.692	0	40	DCAB	
Cc1ccc(OC[C@H](C)NC(=O)CCNS(C)(=O)=O)cc1	65626228	OOSAUPWFZDVSOA-LBPRGKRZSA-N	314.407	0.818	0	40	DCAB	
CC(C)N(CC(=O)Nc1ccc(F)cc1)C(=O)Cn1cnnn1	69923837	FIWUOUPZVHAKSF-UHFFFAOYSA-N	320.328	0.688	0	40	DCAB	
C[C@@]1(NC(=O)COc2ccccc2F)CCS(=O)(=O)C1	5859567	ALWOZENQBSHEGX-CYBMUJFWSA-N	301.339	0.898	0	40	DCAB	
CCCNC(=O)CN(C)C(=O)CNC(=O)Cc1ccccc1	8985982	RRJSMOUDFIHRKK-UHFFFAOYSA-N	305.378	0.330	0	40	DCAB	
CNC[C@@H]1CCN(S(=O)(=O)c2ccc(C(=O)NC)cc2)C1	71144813	GHXHAXBJOGYPFM-NSHDSACASA-N	311.407	0.276	0	40	DCAB	
CC(=O)N1CCC[C@@H]1[C@H]1CCCN1CC(=O)N1CCNC1=O	89930503	WCCWTWTVZRPQAJ-CHWSQXEVSA-N	308.382	0.014	0	40	DCAB	
C[C@H](NC(=O)CNC[C@H]1CN(C)CCO1)c1ccc(F)cc1	72267906	YTUCELNNIBBZSI-WFASDCNBSA-N	309.385	0.923	0	40	DCAB	
CN(C)C[C@H]1CN(Cc2cccc(OCC(N)=O)c2)CCO1	71878827	QSLASNCTXQMVIP-HNNXBMFYSA-N	307.394	0.313	0	40	DCAB	
CN(Cc1nnc(C2CC2)o1)[C@@H]1CCN(CCn2cncn2)C1	83867877	LRSWAKKTTCPJPD-CYBMUJFWSA-N	317.397	0.745	0	40	DCAB	
C[C@H](N[C@H]1CCN(S(C)(=O)=O)C[C@H]1C)C(=O)N1CCCC1	72300478	AIXSNROCOPGPJS-AGIUHOORSA-N	317.455	0.257	0	40	DCAB	
NC(=O)CN1CCN(c2nc3ccccc3cc2CO)CC1	77907225	OYSHFMQPRDIPKQ-UHFFFAOYSA-N	300.362	0.334	0	40	DCAB	
Cc1ccc(CC(=O)N(C)CC(=O)N2CCOCC2)cc1O	89434413	ZIWDAFDWEABRMN-UHFFFAOYSA-N	306.362	0.560	0	40	DCAB	
CCN1CCN(c2ccc(-n3cnnc3)cc2C(N)=O)CC1	226279834	HFDVAEYMZSGYEI-UHFFFAOYSA-N	300.366	0.508	0	40	DCAB	
C[C@H]1COC[C@H](C)N1C(=O)CCn1nc2ccccn2c1=O	96419092	YKOXBFYOIZOSGK-RYUDHWBXSA-N	304.350	0.522	0	40	DCAB	
O=C(C1CCOCC1)N1CCO[C@H]2[C@@H]1CC[C@@H]2Cn1cnnc1	96082682	YCYCSAKJIIQMCM-QLFBSQMISA-N	320.393	0.711	0	40	DCAB	
CN1C[C@H](NS(=O)(=O)c2cc(F)c(F)c(F)c2)CC1=O	96427877	XZFYFLFXRGGMOH-ZCFIWIBFSA-N	308.281	0.613	0	40	DCAB	
CCN1CCN(C)C2(CCN(C(=O)[C@H]3CCCO3)CC2)C1=O	96230043	LXNLGYSMOQEIEN-CYBMUJFWSA-N	309.410	0.321	0	40	DCAB	
Cc1noc(C)c1CN1CCO[C@H]2CN(C(=O)N(C)C)C[C@H]21	96054371	JPYIWFGNCDEBRB-KGLIPLIRSA-N	308.382	0.858	0	40	DCAB	
CCc1cc(C(=O)N2CC[C@](O)(CN3CCOCC3)C2)no1	257303387	SGZRKESJIACUKY-HNNXBMFYSA-N	309.366	0.146	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCC(=O)NCc2ccccn2)cc1	253444626	GIAIPLWNULIJTK-UHFFFAOYSA-N	319.386	0.985	0	40	DCAB	
COCC(=O)N1CC[C@@H](c2ccnc(Nc3ncccn3)n2)C1	257241120	HWRIDRHZLHTIGB-LLVKDONJSA-N	314.349	0.973	0	40	DCAB	
O=C(O)c1cnc(C(=O)Nc2cc([C@@H]3CCCO3)[nH]n2)cn1	564966908	JGPMCQMGVIDXMJ-JTQLQIEISA-N	303.278	1.002	0	40	DCAB	
O[C@@H]1[C@H](O)COC[C@H]1CNCc1cnn(-c2ccc(F)cc2)c1	585286316	KQKIGAQPYBXNJQ-WQVCFCJDSA-N	321.352	0.469	0	40	DCAB	
CCN(C)C[C@H]1CC2(CCN(C(=O)c3ncnn3C)CC2)CO1	585104542	QCACJZAKAZQMNZ-CYBMUJFWSA-N	321.425	0.778	0	40	DCAB	
COCCc1noc(CNC[C@@H]2CCCN2c2cccnn2)n1	71859941	ZZZXKYBNJYMKCG-LBPRGKRZSA-N	318.381	0.807	0	40	DCAB	
CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(N)=O	4611626	OXKVPIHNMCQPAF-KXUCPTDWSA-N	301.387	0.916	0	40	DCAB	
COCCNC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	15272676	GYSQGMBGORXZEC-UHFFFAOYSA-N	312.391	0.847	0	40	DCAB	
CCOc1ccc(NC(=O)C[C@H]2OCCN(CCN)C2=O)cc1	17055738	MUDCXTWHTLCQBJ-CQSZACIVSA-N	321.377	0.600	0	40	DCAB	
CC(=O)N1C[C@@H]2CN(C3=NS(=O)(=O)c4ccccc43)C[C@H]2C1	1888856621	LGCHLURGTHZGPS-VXGBXAGGSA-N	319.386	0.546	0	40	DCAB	
O=C(NCCc1cccnc1)N1CCN(c2cnccn2)CC1	26311569	BDBRDXYOPRFBQZ-UHFFFAOYSA-N	312.377	0.946	0	40	DCAB	
CN(C)CCN1C[C@@H]2CN(C(=O)CCc3ccc[nH]3)C[C@H]2C1=O	1565545001	BLVLLWBTQCAMRR-UKRRQHHQSA-N	318.421	0.426	0	40	DCAB	
COC(=O)Cn1ncc2c(N3C[C@H](C)N(C)C[C@@H]3C)ncnc21	108368338	OGAQZQPMILBQSQ-QWRGUYRKSA-N	318.381	0.528	0	40	DCAB	
OC[C@@H]1O[C@H](Oc2cccc3ccccc23)[C@@H](O)[C@H](O)[C@@H]1O	2539724	CVAOQMBKGUKOIZ-OTJKEOIZSA-N	306.314	0.019	0	40	DCAB	
CCCCS(=O)(=O)NCc1ccc(S(N)(=O)=O)cc1	6938210	IKPZWLHWSDNVBT-UHFFFAOYSA-N	306.409	0.554	0	40	DCAB	
CC(C)OCCCNC(=O)c1ccc(S(N)(=O)=O)cc1	8723637	HKCDOHFWQUPIMT-UHFFFAOYSA-N	300.380	0.879	0	40	DCAB	
COCCNC(=O)CN1CCN(c2ccncc2Cl)CC1	83902900	LDRKOWYCOQWMAP-UHFFFAOYSA-N	312.801	0.620	0	40	DCAB	
CC(=O)Nc1ccc(N2C(=O)C[C@H]3CS(=O)(=O)C[C@H]32)cc1	32912716	JGNBFIYVMHNRBF-GXFFZTMASA-N	308.359	0.795	0	40	DCAB	
C[C@H]1COCCN1C(=O)CCN1C(=O)NC2(CCCCC2)C1=O	33050323	JOHPDJLOSPRQMM-LBPRGKRZSA-N	323.393	0.879	0	40	DCAB	
C[C@@H]1CN(C[C@@H](O)Cn2nnc(-c3ccccc3)n2)C[C@@H](C)O1	106865213	JRIHOWNHUAKGFU-UMVBOHGHSA-N	317.393	0.810	0	40	DCAB	
Cc1ccc(F)c(S(=O)(=O)N2CCN(CC(=O)O)CC2)c1	35680403	VBQUZHSLHRVJER-UHFFFAOYSA-N	316.354	0.525	0	40	DCAB	
C[C@@H]1CCCC[C@@H]1NC(=O)Cn1c(-c2ncccn2)noc1=O	58293034	TTWKOBHYIHKTMR-MNOVXSKESA-N	317.349	0.988	0	40	DCAB	
Cn1c(=O)c2c(ncn2Cc2nc3ccccc3[nH]2)n(C)c1=O	44906772	LHVOLTNLOIIIGE-UHFFFAOYSA-N	310.317	0.358	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)N[C@H](C)[C@@H]2CCCO2)n(C)c1	27883787	AAVPNTYKALHYSJ-SKDRFNHKSA-N	315.395	0.231	0	40	DCAB	
COc1ccc(OC)c([C@H](C)N[C@@H]2CS(=O)(=O)C[C@@H]2O)c1	8428771	AYTDWXOWMXYDFL-BIMULSAOSA-N	315.391	0.512	0	40	DCAB	
C[C@@H]1CCCN(C(=O)COC(=O)CN(C)c2ncccn2)C1	58761951	PUCMSQIPTAYPRY-GFCCVEGCSA-N	306.366	0.715	0	40	DCAB	
COC(=O)[C@H](NC(=O)CNC(=O)Cc1cccc(F)c1)C(C)C	69594634	SWPOEGHQVSLWCO-OAHLLOKOSA-N	324.352	0.798	0	40	DCAB	
Cc1cc(NC(=O)CNC(=O)C(=O)NC2CCCCC2)on1	69596891	JDJZYGNIHFDXGN-UHFFFAOYSA-N	308.338	0.487	0	40	DCAB	
CCCn1nc(C(=O)NC2CCN(CCOC)CC2)ccc1=O	63975090	GAJFBSXCDMRSRB-UHFFFAOYSA-N	322.409	0.494	0	40	DCAB	
CCN(CC)CCNC(=O)Cc1nn(C)c(=O)c2ccccc12	4109131	QAWYRDTZDXFVIL-UHFFFAOYSA-N	316.405	0.934	0	40	DCAB	
Cc1ccc(S(=O)(=O)CC(=O)N2CCNC(=O)C2)cc1C	65396369	GKTPGIABGCNUKL-UHFFFAOYSA-N	310.375	0.036	0	40	DCAB	
CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2nnc(C(C)C)n2C1	65493604	YATDDJNPIHGIIX-OLZOCXBDSA-N	319.409	0.843	0	40	DCAB	
CCOc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	4505424	VDIFGBZKROIMCQ-SNVBAGLBSA-N	319.404	0.551	0	40	DCAB	
COc1ccc(C(=O)OCC(=O)NC[C@@H]2CCCO2)c(O)c1	7396823	ANIWYHPJQPPCIL-NSHDSACASA-N	309.318	0.853	0	40	DCAB	
C[C@@H](NC(N)=O)C(=O)N[C@H]1CCN(c2ccc(F)cc2F)C1	71883533	VXRLGLDBQHRKSI-SCZZXKLOSA-N	312.320	0.717	0	40	DCAB	
Cc1cnn(CCNC[C@@H](O)COc2ccc3c(c2)OCO3)c1	71872137	YTCIRBHRTOHRQX-CYBMUJFWSA-N	319.361	0.950	0	40	DCAB	
O=C(CSc1nnnn1C[C@@H]1CCCO1)Nc1ccncc1	75572917	JKWNNHIHTNCHSA-NSHDSACASA-N	320.378	0.978	0	40	DCAB	
CCN1N=C(C(=O)N[C@@H]2CCc3nc(C)cn3C2)CCC1=O	72271427	IVTJFRKSJFMXDB-LLVKDONJSA-N	303.366	0.621	0	40	DCAB	
O=C(N[C@@H]1CC(=O)N(C2CC2)C1)N1CC[C@@](O)(C(F)(F)F)C1	79051797	ZBFNZIZHNYIKQY-PELKAZGASA-N	321.299	0.458	0	40	DCAB	
N[C@H](Cc1ccc(O)cc1I)C(=O)O	34091343	BMBZSHPNHVPCNG-MRVPVSSYSA-N	307.087	0.951	0	40	DCAB	
Cn1nc2ccc3nccc(N4CCN(CCO)CC4)c3c2n1	31860735	SXEIORDNONATMH-UHFFFAOYSA-N	312.377	0.631	0	40	DCAB	
CNS(=O)(=O)c1ccc(NC[C@@H]2CCCO2)c(C(=O)O)c1	217537083	IKUHSEYONPEHDF-VIFPVBQESA-N	314.363	0.884	0	40	DCAB	
Cn1c([C@H]2CCN(C(=O)COCC(=O)O)C2)nc2ccccc21	72321038	YFJOYVIGGSSLSD-NSHDSACASA-N	317.345	0.990	0	40	DCAB	biogenic,in-vitro
CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc([C@H](O)CO)c1	77287032	AFPBUKWDZAQWFJ-GFCCVEGCSA-N	312.322	0.833	0	40	DCAB	in-vitro
Cn1cccc(C(=O)N2CCC[C@@H](Oc3cccnn3)C2)c1=O	225451730	DOQUWXXUCBPOFQ-GFCCVEGCSA-N	314.345	0.859	0	40	DCAB	
CC1(C(=O)N2CCN(C(=O)c3c(F)cccc3F)CC2)CNC1	333344824	YYOFTVDCTJDJEF-UHFFFAOYSA-N	323.343	0.859	0	40	DCAB	
O=C(c1cnccn1)N1C[C@@H]2CCN(c3cncnc3)C(=O)[C@H]2C1	96082102	SYRCRSTYMSFRCP-AAEUAGOBSA-N	324.344	0.392	0	40	DCAB	
O=C(N=c1[nH]cc[nH]1)[C@H]1CC(=O)N(c2n[nH]c3ccccc23)C1	95477048	OCKJYAQUZYUYDG-VIFPVBQESA-N	310.317	0.700	0	40	DCAB	
O=S1(=O)CCN(C2CCN(C[C@@H]3CCCCO3)CC2)CC1	97094660	QRWVOEWJIYDYCY-HNNXBMFYSA-N	316.467	0.750	0	40	DCAB	
NC(=O)[C@@H]1CCC[C@@H]1NS(=O)(=O)c1cccc(F)c1F	96428529	QCKFYONHOTZIEV-APPZFPTMSA-N	304.318	0.897	0	40	DCAB	
CNC(=O)[C@H]1CN(C)CCN(C(=O)Cc2ccccc2C)C1	257272812	NDZDRAZVMOCISB-HNNXBMFYSA-N	303.406	0.674	0	40	DCAB	
CC(=O)N1CCN(Cc2ccccc2F)C[C@H]1C(=O)N(C)C	257323235	WJGQYCJCXYBKEA-HNNXBMFYSA-N	307.369	0.947	0	40	DCAB	
CN(C(=O)Cc1ccsc1)[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O	257303026	SFMJKJVXIOWAMT-IIAWOOMASA-N	324.446	0.973	0	40	DCAB	
Oc1cc(C[C@H]2COCCN(CC3(O)CCOCC3)C2)ncn1	257259328	KXVDQPGOCZODNN-CYBMUJFWSA-N	323.393	0.215	0	40	DCAB	
CCc1nc(C)ccc1OS(=O)(=O)N1CCN(C=O)CC1	252480115	BVZTUBQKJXZWMX-UHFFFAOYSA-N	313.379	0.350	0	40	DCAB	
O=C(CN1CCN(C[C@@H](O)c2ccco2)CC1)NC1CCCC1	85436883	QWSDYYYZLDSRDZ-OAHLLOKOSA-N	321.421	0.989	0	40	DCAB	
O=C(Cn1cc([N+](=O)[O-])cn1)NC(=O)NCc1ccccc1	390834424	YNRVDUOJEIARGU-UHFFFAOYSA-N	303.278	0.817	0	40	DCAB	
COC[C@]1(CC(N)=O)CCCN1C(=O)c1cnc(C2CC2)nc1	585277662	KAROWYDAHQGOSO-MRXNPFEDSA-N	318.377	0.851	0	40	DCAB	
CN1CCN(Cc2cc(=O)n(C)c(=O)n2C)Cc2ccccc21	65530911	QBWPUDPZTIYARN-UHFFFAOYSA-N	314.389	0.536	0	40	DCAB	
COCCN1CCN(CC(=O)Nc2ccnn2C(C)C)CC1	69624338	BQMPWCAEOYCMKZ-UHFFFAOYSA-N	309.414	0.667	0	40	DCAB	
Cc1csc(N2CCCN([C@H](C)C(=O)NC(N)=O)CC2)n1	64636794	USCAOQSJRWSDHC-SNVBAGLBSA-N	311.411	0.547	0	40	DCAB	
CCOC(=O)C(=O)N1CCN(C(=O)c2ccc(C)c(F)c2)CC1	75141512	MUFYROJPASIVAM-UHFFFAOYSA-N	322.336	0.982	0	40	DCAB	
COCCNC(=O)CNS(=O)(=O)c1c(C)cc(C)cc1C	15363007	WYAKOLKKDVHOEZ-UHFFFAOYSA-N	314.407	0.653	0	40	DCAB	
CCn1cncc1C(=O)N1CCO[C@H](C(=O)NC2CCCC2)C1	19750368	LWKWEYCFLWFTHJ-AWEZNQCLSA-N	320.393	0.803	0	40	DCAB	
COc1ccnc(N2C[C@H]3CN(c4ncncc4F)C[C@@H]3C2)n1	1888842981	XDHWQVCHGNWMJV-GHMZBOCLSA-N	316.340	0.987	0	40	DCAB	
COc1nc(OC)nc(N2CC(Cn3cc(Cl)cn3)C2)n1	1889103117	RELLMKYGQQXYPU-UHFFFAOYSA-N	310.745	0.875	0	40	DCAB	
CS(=O)(=O)NCCCNC(=O)c1cc(-c2ccco2)[nH]n1	32354775	OFEHQGMTBXJWFC-UHFFFAOYSA-N	312.351	0.339	0	40	DCAB	
O=C(CN1CCC[C@@H](NC(=O)C2CC2)C1)NC[C@H]1CCCO1	1417901024	AUWPNLSTRBHSGZ-ZIAGYGMSSA-N	309.410	0.272	0	40	DCAB	
O=C(NCC1CC1)[C@@H]1CN(C(=O)C2CC(O)C2)C[C@H]2OCC[C@H]21	1565548679	HXCOAOCPSVZMCZ-MMCPYJTDSA-N	322.405	0.147	0	40	DCAB	
C[C@H]1CN(C(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)C[C@H](C)O1	4249745	BWASVLGGYDPHQL-YUMQZZPRSA-N	323.378	0.374	0	40	DCAB	
COc1cc(OC)cc(C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c1	4504497	TYAZVUGRKXIKQC-LLVKDONJSA-N	313.375	0.963	0	40	DCAB	
CO[C@@H](CCSC)CNC(=O)C(=O)NCc1ccco1	1775969124	YKBMDDPUSVCBCJ-JTQLQIEISA-N	300.380	0.780	0	40	DCAB	
C[C@@H](Oc1ccccc1)C(=O)NCCOCCn1cncn1	585150369	CIWJUNPSPJEWHA-CYBMUJFWSA-N	304.350	0.878	0	40	DCAB	
O=C(Nc1cccnc1)C1=CC=CN2CCS(=O)(=O)N=C12	40475678	IPYMKUBGRLTCEX-UHFFFAOYSA-N	304.331	0.518	0	40	DCAB	
CCNC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(C)c1	6144920	RMTFRIONPSZJQM-UHFFFAOYSA-N	300.380	0.760	0	40	DCAB	
O=C(O)[C@H]1[C@@H]2C=C[C@]3(CN(c4ccc5c(c4)OCO5)C(=O)[C@H]13)O2	100917922	SLPZEBLBIJOIBQ-RKOGSIPDSA-N	315.281	0.786	0	40	DCAB	
CCS(=O)(=O)N1CC[C@]2(C[C@@H](Nc3cnccn3)CO2)C1	107226470	NRFZSXYAVWJGOB-YPMHNXCESA-N	312.395	0.472	0	40	DCAB	
O=C(O)c1ccc2c(c1)C(=O)N([C@@H]1CCS(=O)(=O)C1)C2=O	37295660	IABZZPAAVQPBGD-MRVPVSSYSA-N	309.299	0.168	0	40	DCAB	in-vitro
Cc1nn(C)c(Cl)c1C(=O)N[C@@H](C)CN1CCOCC1	46884730	RTOXTGWZKJXJCR-VIFPVBQESA-N	300.790	0.832	0	40	DCAB	
Cc1c(C(=O)NCCCN(C(C)C)S(C)(=O)=O)cnn1C	47044349	JBGHMVCTUNTDEJ-UHFFFAOYSA-N	316.427	0.518	0	40	DCAB	
O=C(CN1CCN(CCO)CC1)N[C@H]1CCOc2ccccc21	69772021	GTXZGTDEYQRSKE-HNNXBMFYSA-N	319.405	0.236	0	40	DCAB	
O=C(NC1CC1)[C@@H](c1ccccc1)N1CCN(CCO)CC1	69778015	UMPMCTISIMDQSE-MRXNPFEDSA-N	303.406	0.616	0	40	DCAB	
Cc1ccc(N2C[C@@H](C(=O)NC(C)(C)C(N)=O)CC2=O)cc1F	57050672	DSAFIZMFZVVMKV-JTQLQIEISA-N	321.352	0.867	0	40	DCAB	
CN(Cc1cnn(C)c1)C(=O)[C@H]1CCCN(S(C)(=O)=O)C1	44386885	LFBQMPAYLFXLQH-LBPRGKRZSA-N	314.411	0.050	0	40	DCAB	
COc1ccccc1CC(=O)NCC1(C(N)=O)CCOCC1	47931319	WXKDURQBFOKLCM-UHFFFAOYSA-N	306.362	0.636	0	40	DCAB	
O=C(CNC(=O)c1ccco1)Nc1ccc(-n2cncn2)nc1	44909221	REEDDIMNWNNKFY-UHFFFAOYSA-N	312.289	0.624	0	40	DCAB	
CC(=O)Nc1ccc(NC(=O)Cn2ccc(=O)[nH]c2=O)cc1	12821973	SQZNJYDDPWPFBF-UHFFFAOYSA-N	302.290	0.134	0	40	DCAB	
Cc1nc(C)n(C[C@@H]2CCCN2[C@@H](C)C(=O)N2CCOCC2)n1	69538549	OUVLJWSZIUBQBU-WFASDCNBSA-N	321.425	0.607	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)c2ccc(O)c(C(=O)O)c2)CCO1	13455986	PQUPBINBQODQSO-QMMMGPOBSA-N	301.320	0.500	0	40	DCAB	
NC(=O)NC(=O)COC(=O)c1c[nH]nc1-c1ccc(F)cc1	8746659	JDUMJWKNDCSGIR-UHFFFAOYSA-N	306.253	0.568	0	40	DCAB	
CCCn1c(S[C@H](C)C(=O)NC[C@H]2CCCO2)n[nH]c1=O	8183944	GXJGTEFDXOKHPV-NXEZZACHSA-N	314.411	0.757	0	40	DCAB	
CCc1nc(CN(C)[C@@H]2CCN(CCn3cncn3)C2)no1	83830411	IOCYYUGLVLJFPE-GFCCVEGCSA-N	305.386	0.430	0	40	DCAB	
Cc1n[nH]c(C)c1CNCCN1CCN(c2ncccn2)CC1	97159237	JKYCFQWTTLGBEM-UHFFFAOYSA-N	315.425	0.728	0	40	DCAB	
Cn1c(=O)[nH]c2cc(C(=O)N3CCNC(=O)C3(C)C)ccc21	89917318	KRKGQSIWOIIZRR-UHFFFAOYSA-N	302.334	0.217	0	40	DCAB	
CN(CCO)C[C@H](CC(=O)Nc1ccc(Cl)nc1)C(=O)O	72405441	YVPFAXQBXAKVNS-VIFPVBQESA-N	315.757	0.689	0	40	DCAB	
COc1ccccc1NC(=O)NC[C@@H](O)CN1CCOCC1	95349400	CNVBEVOGLIJVKT-GFCCVEGCSA-N	309.366	0.510	0	40	DCAB	
COC(=O)N(C)CC(=O)N1CC[C@H]2[C@@H](CCC(=O)N2C2CC2)C1	95435076	IPHLLDSICAIIQR-AAEUAGOBSA-N	323.393	0.687	0	40	DCAB	
Cc1nc(CCNC(=O)N2CCS(=O)(=O)CC2)cs1	78446778	DYQLLRUBRBWJDI-UHFFFAOYSA-N	303.409	0.434	0	40	DCAB	
CCCn1nnnc1CN1CCO[C@@H](c2nc(C(C)C)n[nH]2)C1	78892994	DOBDMYJWXMOFAX-LLVKDONJSA-N	320.401	0.898	0	40	DCAB	
Cc1cc(CN2Cc3ncn(C)c3[C@@H](C(=O)N(C)C)C2)n(C)n1	306144641	ZKSICQAOSUYMFN-ZDUSSCGKSA-N	316.409	0.650	0	40	DCAB	
COc1ccc(C(N)=O)cc1NC(=O)CCCn1cnnn1	524733816	SGPJGFFWSZHWNC-UHFFFAOYSA-N	304.310	0.200	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H]1C(=O)Nc1cnn(CC2CC2)c1	72251883	ARVZBOCJDDMZQQ-GFCCVEGCSA-N	312.395	0.656	0	40	DCAB	
Cc1nccc([C@@H]2CN(S(=O)(=O)c3cn(C)cn3)CCO2)n1	72364539	KTOWPSAWOAABFF-LBPRGKRZSA-N	323.378	0.281	0	40	DCAB	
COCC(=O)N1CCC[C@@H](Cn2nnc(-c3cnccn3)n2)C1	72389868	WTASCMJSWBDDFD-LLVKDONJSA-N	317.353	0.015	0	40	DCAB	
Cc1ccccc1C(=O)N1CCN(CCS(C)(=O)=O)CC1	72256474	ZHCOKKPRWNCZTQ-UHFFFAOYSA-N	310.419	0.797	0	40	DCAB	
O=C(O)c1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C(=O)O)cc1	226347041	VQBGKKRSOPBMSU-WYUUTHIRSA-N	303.270	0.978	0	40	DCAB	
CN(C)CC(=O)N1CC[C@]2(C[C@@H](N(C)c3ncccn3)CO2)C1	96072876	ZTNGFWUELNRGJV-CJNGLKHVSA-N	319.409	0.234	0	40	DCAB	
CCc1nc(CN2CCN(C(=O)c3c[nH]c(C)n3)CC2)no1	96413347	CIOPTMPFWSAJDR-UHFFFAOYSA-N	304.354	0.622	0	40	DCAB	
CN(C)Cc1ccc(C(=O)N2CC[C@@](O)(CN(C)C)C2)cc1	257242981	IFBCZOVFEPVQNF-QGZVFWFLSA-N	305.422	0.887	0	40	DCAB	
CCc1nccn1CC(=O)N(C)[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O	257217987	DBKUQEIUQBUXBP-CKEIUWERSA-N	320.437	0.892	0	40	DCAB	
CO[C@@H]1CCCC[C@@H](NS(=O)(=O)c2cn(C)nc2C)[C@H]1O	257217195	CXYRECZCLDCZNK-NQBHXWOUSA-N	317.411	0.325	0	40	DCAB	
Cc1nonc1CC(=O)NC[C@]1(O)CCN(c2ccccn2)C1	257265011	LWXMAXKLRPIOML-OAHLLOKOSA-N	317.349	0.073	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H]1c1cnc(N2CCOC2=O)cn1	257213033	CFXNLXDVNPTCBY-SNVBAGLBSA-N	312.351	0.530	0	40	DCAB	
Cc1cc(O)nc([C@H]2CN(C(=O)c3cn(C)cn3)CCO2)n1	257343659	ZTXJFYINOVBVGX-LLVKDONJSA-N	303.322	0.438	0	40	DCAB	
OCC(F)(F)CN1CCN(c2ncnc3scnc23)CC1	1548456364	IWSDSAJRVMDCOZ-UHFFFAOYSA-N	315.349	0.836	0	40	DCAB	
CC[C@@H](O)CN1CCN(C(=O)c2cnc3[nH]nc(C)c3c2)CC1	75133740	GLQRVEOVDSJZPJ-CYBMUJFWSA-N	317.393	0.795	0	40	DCAB	
CCS(=O)(=O)N1C[C@@H]2OCCN(Cc3ccccc3)[C@@H]2C1	110682521	WYXJSGJXAGVNOJ-CABCVRRESA-N	310.419	0.921	0	40	DCAB	
CC1(C)O[C@H]2O[C@@H](CO)[C@@H](N3C(=O)c4ccccc4C3=O)[C@H]2O1	5119196	JGBVCIZIHVLUHU-FUTJPDQTSA-N	319.313	0.520	0	40	DCAB	
CC[C@]1(C(=O)OC)N[C@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@@H]21	19500813	YZMXQGOFSZBNHR-SQYUCLKFSA-N	306.318	0.477	0	40	DCAB	
Cc1cccc(C)c1NC(=O)CSc1nncc(=O)n1N	27546197	VXCRMXZKFCXIQT-UHFFFAOYSA-N	305.363	0.700	0	40	DCAB	
COc1ncccc1C(=O)N1CCC[C@H](NS(C)(=O)=O)C1	29200553	FJFDRSOBJZWXJL-JTQLQIEISA-N	313.379	0.244	0	40	DCAB	
CN(C)C[C@H]1CC[C@]2(COCCN(C(=O)c3cc[nH]c3)C2)O1	1565546516	FMTYLJVOJWTWBP-ZBFHGGJFSA-N	307.394	0.967	0	40	DCAB	
COc1ccc(C(=O)NCCS(=O)(=O)N2CCCC2)cc1	4940939	HEUMYUOXJVKPMZ-UHFFFAOYSA-N	312.391	0.851	0	40	DCAB	
C[C@@H]1CCCN(C(=O)CCn2cnc3c(cnn3C)c2=O)C1	29510472	XHQYXPMPSJYONZ-LLVKDONJSA-N	303.366	0.779	0	40	DCAB	
COC(=O)[C@@H](C)Nc1ccc(OC)c(S(=O)(=O)N(C)C)c1	32870507	ROWKXCISBYLKHK-SECBINFHSA-N	316.379	0.919	0	40	DCAB	
O=C1C[C@@H]2[C@H](CCN2S(=O)(=O)C2CC2)N1Cc1cccnc1	107198576	DUIFXCPXACRTOU-UONOGXRCSA-N	321.402	0.749	0	40	DCAB	
O=C(O)COc1ccc(S(=O)(=O)N[C@@H]2CCCOC2)cc1	109546392	SZASEWCTGBWUBN-SNVBAGLBSA-N	315.347	0.607	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)N(CC(N)=O)C1CCCC1	47281795	TVFFZYRZPFKBCZ-UHFFFAOYSA-N	301.368	0.710	0	40	DCAB	
C[C@@H]1CN(C(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)C[C@@H](C)O1	28223355	DLLCSBPBRHDOFU-IJLUTSLNSA-N	304.412	0.294	0	40	DCAB	
COC(=O)C[C@H]1C(=O)NCCN1C(=O)CCc1ccsc1	25023006	WCTZMABWFYIFNS-NSHDSACASA-N	310.375	0.571	0	40	DCAB	
Cc1nc(C)n(C[C@H]2CCCN2C[C@@H](O)Cn2cccn2)n1	106667182	GVDBLGYOFHHGLO-HUUCEWRRSA-N	304.398	0.617	0	40	DCAB	
CN1[C@@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@H]12	100732624	STECJAGHUSJQJN-LVYPSTDBSA-N	303.358	0.918	0	40	DCAB	
CNC(=O)NC(=O)Cn1nc(-c2ccc(C)s2)ccc1=O	58191060	VTCYMLWXAJPBOG-UHFFFAOYSA-N	306.347	0.736	0	40	DCAB	
Cc1cc(NC(=O)CCS(=O)(=O)C[C@@H]2CCCO2)no1	44909270	KMAUECAWEKPJSA-JTQLQIEISA-N	302.352	0.905	0	40	DCAB	
Cc1cc(C)cc(OCC(=O)NC[C@H](O)CN2CCOCC2)c1	12973495	OPLPKQWFQDZDQG-HNNXBMFYSA-N	322.405	0.492	0	40	DCAB	
N=C(N)NC1=NC(=O)[C@@H](CC(=O)Nc2cccc(F)c2)S1	13637713	JTONIXTVNNORNH-MRVPVSSYSA-N	309.326	0.635	0	40	DCAB	
CC(=O)Nc1ccc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1	14245903	OPIWGYXYMHCKRI-ZDUSSCGKSA-N	310.375	0.904	0	40	DCAB	
CC1(C)NC(=O)N(CCN2CCC[C@H]2Cn2cncn2)C1=O	69920037	OJXXWZQDMAFYBS-NSHDSACASA-N	306.370	0.073	0	40	DCAB	
CC[C@@H](O)CN1CCN(C(=O)COc2ccccc2OC)CC1	69951556	LTYWNHWAWQEWJQ-CQSZACIVSA-N	322.405	0.989	0	40	DCAB	
CN(CC(=O)Nc1cccc(F)c1)[C@H]1CCS(=O)(=O)C1	7014697	ZTGSFQAGMYCMGC-LBPRGKRZSA-N	300.355	0.883	0	40	DCAB	
CCNC(=O)[C@H](C)NC(=O)Cn1nnc(-c2ccc(C)cc2)n1	7019595	FOXQZPHYPJJXSK-NSHDSACASA-N	316.365	0.289	0	40	DCAB	
CNS(=O)(=O)c1cccc([C@H](C)NC(=O)NCCOC)c1	67358727	VQBGRWOVQJLPQU-JTQLQIEISA-N	315.395	0.601	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)N[C@@H]1CCc2c(O)cccc21	71920313	APSHSORLFOKYMB-BXKDBHETSA-N	310.375	0.866	0	40	DCAB	
Cc1cc(F)ccc1-n1ccc(C(=O)NC(C)(CO)CO)n1	97098129	HKPVZSZYZLSCGL-UHFFFAOYSA-N	307.325	0.793	0	40	DCAB	
Cn1cc(N2CC[C@H](N[C@@H](CO)c3ccccc3)C2=O)cn1	97081905	MUKGMNKPBMBGKP-GJZGRUSLSA-N	300.362	0.849	0	40	DCAB	
CCN1CC[C@@H](CNC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)C1	89977176	BAIHMVBMEPJJSR-NWDGAFQWSA-N	303.428	0.157	0	40	DCAB	
CCN(C[C@@H]1CN(CCn2cncn2)CCO1)c1cccnn1	84774634	RONWTKCEMYFJRW-AWEZNQCLSA-N	317.397	0.295	0	40	DCAB	
CC(C)N1CCC[C@H](N2CCN(Cc3ccnn3C)CC2)C1=O	95999469	UKSRQEWVBLPYSP-INIZCTEOSA-N	319.453	0.937	0	40	DCAB	
O=C(NCCCn1ncccc1=O)[C@@H]1COc2ccccc2O1	38517289	JMASMJHPQHAUJY-AWEZNQCLSA-N	315.329	0.590	0	40	DCAB	
Cc1cc(Nc2ncccn2)nc([C@H]2CCN(C(=O)CN)C2)n1	72382990	LOVOBHYYERYHBL-NSHDSACASA-N	313.365	0.593	0	40	DCAB	
CCOc1ccccc1N1C(=O)C[C@@H](N2CCN(C)CC2)C1=O	36633852	RRMVRDQNJAVKFM-CQSZACIVSA-N	317.389	0.965	0	40	DCAB	
C[C@@H](C(=O)NC(N)=O)N(C)Cc1nccn1Cc1ccccc1	72774323	VMVURHKXEACDHR-LBPRGKRZSA-N	315.377	0.947	0	40	DCAB	
CN1CCN(C(=O)Cn2ccc(=O)c3cc(F)ccc32)CC1	225751860	ZUYXWSGYBNKERD-UHFFFAOYSA-N	303.337	0.915	0	40	DCAB	
OC[C@@H]1O[C@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@H]1O	16943508	XHSQDZXAVJRBMX-YFKTTZPYSA-N	319.144	0.955	0	40	DCAB	biogenic
O=C(NCCN1CCOCC1)c1cn(-c2ccccc2)cn1	227115981	WRLVAQKNROWAOH-UHFFFAOYSA-N	300.362	0.934	0	40	DCAB	
CCOC[C@]12CCCO[C@H]1CCN(S(=O)(=O)N(C)C)C2	96039449	PAUBPSZNHZTOGW-QWHCGFSZSA-N	306.428	0.700	0	40	DCAB	
COCCNC(=O)C[C@@H]1CN(C2CCOCC2)Cc2ccnn21	247831723	HRPIUTFQIKFASY-OAHLLOKOSA-N	322.409	0.572	0	40	DCAB	
O=C([C@@H]1CN(CC2CCOCC2)Cc2ccnn21)N1CCCO1	247870956	QPROYGAFMUPVDC-HNNXBMFYSA-N	320.393	0.830	0	40	DCAB	
O=S(=O)(c1cccnc1)N1CCO[C@@H](c2cnccn2)C1	257228660	FUTJXXYXDOFBID-CYBMUJFWSA-N	306.347	0.634	0	40	DCAB	
Cc1ccccc1C(=O)N1CC[C@](O)(CN2CCOCC2)C1	257334691	YGZVYBPETJJDDK-KRWDZBQOSA-N	304.390	0.904	0	40	DCAB	
CC(=O)N1CCN(S(=O)(=O)N(C)C)C[C@H]1c1ccccc1	257257783	KRBCYAGNLAYEPT-AWEZNQCLSA-N	311.407	0.698	0	40	DCAB	
O=C(N[C@H]1C(=O)N(CCO)[C@@H]2CCCC[C@H]12)c1ccccn1	257205309	AYLLXOSEOXSGHT-IACUBPJLSA-N	303.362	0.573	0	40	DCAB	
CS(=O)(=O)c1cn[nH]c1[C@H]1COCCN1C(=O)CC1CC1	257249265	JHNDWZYGGQVEJI-SNVBAGLBSA-N	313.379	0.513	0	40	DCAB	
CCn1c(O)nnc1S(=O)(=O)CCNC(=O)C1CCCC1	269005549	FRKVASXMNHOEFV-UHFFFAOYSA-N	316.383	0.084	0	40	DCAB	
NS(=O)(=O)c1cc(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)cs1	262731515	UNZILEJJOOZVHN-POYBYMJQSA-N	318.376	0.379	0	40	DCAB	
CCS(=O)(=O)N1C[C@H]2OC[C@H](CNC(=O)CC3CC3)[C@H]2C1	575403114	DBKRAOJQBHBEEW-YNEHKIRRSA-N	316.423	0.199	0	40	DCAB	
CN1CCCc2cc(C(=O)N(C)[C@@H]3COC[C@@H](O)[C@H]3O)ccc21	585287287	WXUVHGYEJKYZRA-OAGGEKHMSA-N	320.389	0.262	0	40	DCAB	
Nc1cnn(CC(F)F)c1C(=O)NCCCN1CCOCC1	685936367	TWSZUDVLSBKKGH-UHFFFAOYSA-N	317.340	0.183	0	40	DCAB	
O=C1NC2(CCOCC2)C(=O)N1C[C@@H](O)c1cccc(F)c1	69167900	QQDPKJHWKJBAMS-GFCCVEGCSA-N	308.309	0.960	0	40	DCAB	
COc1cc(C)nc(N2CCN(C(=O)Cn3cccn3)CC2)n1	69630334	QFUPZQYBIYPCGA-UHFFFAOYSA-N	316.365	0.339	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc(CN2CCCS2(=O)=O)cc1	120199767	NJGBJSWWRJIWBD-UHFFFAOYSA-N	318.420	0.472	0	40	DCAB	
Nc1cc(-c2ccco2)nn(CC(=O)NC[C@H]2CCCO2)c1=O	12146642	FMTGXAMFXJAKHJ-SNVBAGLBSA-N	318.333	0.381	0	40	DCAB	
C[C@H]1CN(C(=O)CSc2ncnc3c2nnn3C)C[C@H](C)O1	13531926	KPKGHURUTGOBRX-IUCAKERBSA-N	322.394	0.486	0	40	DCAB	
CC1(c2n[nH]cc2C(N)=O)CCN(C(=O)c2cc[nH]n2)CC1	1848356300	INHNMRFUPUEBNU-UHFFFAOYSA-N	302.338	0.426	0	40	DCAB	
Cn1cc(C(=O)NC[C@@H](c2ccoc2)N2CCSCC2)nn1	245174487	YORMZWLEULIWQE-ZDUSSCGKSA-N	321.406	0.928	0	40	DCAB	
COCCNC(=O)[C@@]12C[C@@H]1CCN2C(=O)c1ccnc(F)c1	2056224895	DMKZEBZMFJKFNL-XHDPSFHLSA-N	307.325	0.588	0	40	DCAB	
CN1C[C@H]2CCN(C(=O)C3(F)CCC3)CC[C@H]2S1(=O)=O	1565549343	PVAVTGQRWVEUOH-GHMZBOCLSA-N	304.387	0.761	0	40	DCAB	
O=C(O)/C=C/c1ccc(S(=O)(=O)NCCCC(=O)O)cc1	2665412	WKESSBBKIXEBHV-VMPITWQZSA-N	313.331	0.928	0	40	DCAB	
O=C(Cn1cnc2c(cnn2CCO)c1=O)Nc1ccccc1	4940486	KXQDZFIXIZVPCJ-UHFFFAOYSA-N	313.317	0.224	0	40	DCAB	
NC(=O)Cc1csc(NC(=O)Cn2nnc3ccccc32)n1	40481057	NVRXUJOGLYVTND-UHFFFAOYSA-N	316.346	0.554	0	40	DCAB	
Cn1c(=O)c2cc(C(=O)NCC3CCCC3)cnc2n(C)c1=O	40509778	RCELXDGJXILBQO-UHFFFAOYSA-N	316.361	0.552	0	40	DCAB	
O=C(NCCN1CCOCC1)[C@@H]1CC(=O)N(Cc2ccco2)C1	45973393	PICZDHRJKKQGNL-CYBMUJFWSA-N	321.377	0.077	0	40	DCAB	
Cc1nn(C)c(C)c1NC(=O)[C@H](C)N1CCO[C@H](CN(C)C)C1	69665557	XKINAPNVCBZSFL-UONOGXRCSA-N	323.441	0.626	0	40	DCAB	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(N)=O	8160552	VDCZEFZKFQWHLK-ZDUSSCGKSA-N	307.350	0.539	0	40	DCAB	
O=C(Cn1nnc2ccccc21)Nc1ccc2c(c1)C(=O)NC2=O	32909860	PNCDVHQHLPDFNS-UHFFFAOYSA-N	321.296	0.954	0	40	DCAB	
NC(=O)CN1CCC[C@H](NC(=O)C2(c3ccccc3)CC2)C1	69697797	RRMHPAGFFOUVFA-AWEZNQCLSA-N	301.390	0.784	0	40	DCAB	
O=C1NC(=O)C(C(=O)CCc2ccc(Cl)s2)C(=O)N1	103501977	APDFUWDSQKUVLI-UHFFFAOYSA-N	300.723	0.885	0	40	DCAB	
CCN(C)[C@H](C(=O)O[C@H](C)C(=O)NC(N)=O)c1ccccc1	106872489	SMGGKXCBFQDLNG-PWSUYJOCSA-N	307.350	0.806	0	40	DCAB	
O=C(NCCc1cccnc1)NC[C@H]1CN2CCC[C@H]2CO1	106838832	LLAUBHNATRJRIJ-GJZGRUSLSA-N	304.394	0.787	0	40	DCAB	
NS(=O)(=O)c1ccc(CCNC(=O)c2ncccn2)cc1	56906701	JKKGKTPIBVEOOS-UHFFFAOYSA-N	306.347	0.097	0	40	DCAB	
CCCCCCNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	2063428	YUGUKPJKGAGDTM-UHFFFAOYSA-N	321.381	0.130	0	40	DCAB	biogenic
CN(Cc1ccc(C(N)=O)cc1)S(=O)(=O)N1CCCCC1	44783747	YSCQXHJMVVHKHT-UHFFFAOYSA-N	311.407	0.948	0	40	DCAB	
C[C@H](Cn1cccn1)NC(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1	44934102	NIXRNUJLQQUWJU-NXEZZACHSA-N	318.299	0.799	0	40	DCAB	
O=S1(=O)C[C@@H](O)[C@H](N2CCN(c3ccc(F)cc3)CC2)C1	20650555	STXMHHKAALOWCT-ZIAGYGMSSA-N	314.382	0.106	0	40	DCAB	
COc1ccc(C(=O)CSc2n[nH]c(=O)[nH]c2=O)c(OC)c1	5183715	CTJPQCFHKUZXLK-UHFFFAOYSA-N	323.330	0.450	0	40	DCAB	
COc1cc(C(=O)NCC(=O)NC2CC2)cc(OC)c1OC	14251340	YSQABGJHGTZNFY-UHFFFAOYSA-N	308.334	0.721	0	40	DCAB	
Cc1cc(C)n(C[C@H]2CCCCN2CC(=O)N2CCNC2=O)n1	69897957	HGNWVPSYWNOJMS-CQSZACIVSA-N	319.409	0.906	0	40	DCAB	
Cc1nc2n(n1)C[C@H](NC[C@H](O)CN1CCC(C)CC1)CC2	69893000	FWUIGUWZQOSWNL-CABCVRRESA-N	307.442	0.584	0	40	DCAB	
CCCNC(=O)NC(=O)Cn1nnc(-c2cccc(OC)c2)n1	6553565	QWGRLYNANYXSEZ-UHFFFAOYSA-N	318.337	0.585	0	40	DCAB	
COC(=O)C1=NN[C@]2(C)C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12	4897983	MJVRDYGXWVKTPB-XPTSAGLGSA-N	321.720	0.720	0	40	DCAB	
CCCCCCN1C(=O)C[C@@H](SC[C@H](N)C(=O)O)C1=O	19152753	VENBUKGMIBBKTQ-VHSXEESVSA-N	302.396	0.839	0	40	DCAB	
Cc1ccc(N2CC(=O)N[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	8974252	YDLVTWODJUFORV-RYUDHWBXSA-N	314.794	0.750	0	40	DCAB	
Cc1ccc(OCCC(=O)N[C@H]2CCCN(CC(N)=O)C2)cc1	95396528	RNMSWVIKPFCRMS-AWEZNQCLSA-N	319.405	0.830	0	40	DCAB	
CCOc1cncc(N2CCN(Cc3nc(C)no3)CC2)n1	95425648	HPVLDXRSDWOGNG-UHFFFAOYSA-N	304.354	0.889	0	40	DCAB	
O=C(Cc1ccccc1)NCCC(=O)N1CCOC[C@H]1CCO	95451151	QRIREXLBCCGTTC-OAHLLOKOSA-N	320.389	0.345	0	40	DCAB	
Cc1ccc(OC[C@H](O)Cn2ncc3cnn(C)c(=O)c32)cc1	95974799	UQDFFOLGOYVVGM-CYBMUJFWSA-N	314.345	0.878	0	40	DCAB	
CNC(=O)[C@@H]1CCCN(C(=O)Cn2cnc3c2CCCC3)C1	95993014	LLJIAUMZQQAVNA-GFCCVEGCSA-N	304.394	0.747	0	40	DCAB	
CCOc1ccccc1N(CC(=O)N(C)C)S(C)(=O)=O	22273392	IECRSJDWVOLGIZ-UHFFFAOYSA-N	300.380	0.940	0	40	DCAB	
COc1cc([C@@H]2NC[C@H](C(=O)O)S2)ccc1OCC(N)=O	408979486	RAQRHWZERKJODU-ZYHUDNBSSA-N	312.347	0.348	0	40	DCAB	
O=C(Cn1nc(N2CCOCC2)ccc1=O)N1CCCCCC1	71284303	RBHPWLXCBPCKSM-UHFFFAOYSA-N	320.393	0.483	0	40	DCAB	
CNCCCNC(=O)C(=O)Nc1ccc(-c2nnc(C)o2)cc1	44893469	SIIJOBWVYGIHCG-UHFFFAOYSA-N	317.349	0.709	0	40	DCAB	
O=C1[C@@H](n2cc(Cl)c(=O)[nH]c2=O)CCN1CC(F)(F)F	85253158	BDONVEHFNJRHHM-LURJTMIESA-N	311.647	0.526	0	40	DCAB	
C[C@H](C(=O)Nc1cc(-c2nccn2C)nn1C)S(C)(=O)=O	332409017	ZFGVYJFQISKNAC-MRVPVSSYSA-N	311.367	0.192	0	40	DCAB	
CCN1CCOC[C@@]2(CCCN(C(=O)c3cn(C)cn3)C2)C1	96076506	PZRUSQLLRPCKLQ-INIZCTEOSA-N	306.410	0.995	0	40	DCAB	
Cc1nnc(C[C@@H]2C[C@H]3CN(C(=O)c4cnccn4)C[C@H]3O2)o1	96216648	DHELEBLREYPHMO-GMXVVIOVSA-N	315.333	0.640	0	40	DCAB	
CNC(=O)C[C@H]1CN(C(=O)c2cccn2C)Cc2ccnn21	248149883	SYCVRUGRDFSXHF-LBPRGKRZSA-N	301.350	0.555	0	40	DCAB	
CN(C)C(=O)[C@@]1(CCCc2cccnc2)CCCN1C(=O)CN	257318937	VPZZYANKDDUCQZ-QGZVFWFLSA-N	318.421	0.812	0	40	DCAB	
CCCS(=O)(=O)N1CCC[C@@H]1C(=O)Nc1nc(C)ns1	266620472	FTYSSKLETCCXGU-SECBINFHSA-N	318.424	0.989	0	40	DCAB	
C[C@@H]1C[C@@H]1C(=O)N1Cc2cncn2[C@H](C(=O)NCC2CC2)C1	585096083	ZOIGSACTCONWOY-SWHYSGLUSA-N	302.378	0.949	0	40	DCAB	
O=C(Cc1c(F)cc(F)cc1F)NC[C@@H]1COC[C@@H](O)[C@H]1O	585284479	IWMYFIBKABKTMR-PYSYBHHASA-N	319.279	0.131	0	40	DCAB	
COc1cc2c(cc1OC)CCN(C(=O)Cn1cncn1)CC2	56462812	XQWRFCUOCTZFLR-UHFFFAOYSA-N	316.361	0.923	0	40	DCAB	
CC(=O)N1CCN(CCc2nc3ccccc3c(=O)[nH]2)CC1	54152512	GPESJQBCRSUDDR-UHFFFAOYSA-N	300.362	0.630	0	40	DCAB	
Cn1c(COC(=O)c2ccc(Cl)nc2N)cc(=O)n(C)c1=O	69387989	CMPYFLXUHVEGGP-UHFFFAOYSA-N	324.724	0.072	0	40	DCAB	
CN(C(=O)[C@@H]1CC1(C)C)C1CN(c2ccc3nncn3n2)C1	1565521888	CXJBZUOHSWVUTQ-NSHDSACASA-N	300.366	0.817	0	40	DCAB	
Cc1ncn(CC(=O)N2CC(Oc3nccs3)C2)c(=O)c1C	218786937	PXBOVGAWYWWPQY-UHFFFAOYSA-N	320.374	0.606	0	40	DCAB	
COC(=O)[C@@H]1C[C@@H](C2CCN(S(C)(=O)=O)CC2)N(C)C1	19587775	BKFSDAWHFIXDMJ-NEPJUHHUSA-N	304.412	0.151	0	40	DCAB	
O=S(=O)(NCC1CCN(C2CCOCC2)CC1)C1CC1	225563996	TZESPDGOXVZQEH-UHFFFAOYSA-N	302.440	0.959	0	40	DCAB	
CC(C)NC(=O)[C@H]1CN(C(=O)C2(F)CC2)Cc2ncnn2C1	1614934084	NSJHHUHCYTWFFS-JTQLQIEISA-N	309.345	0.263	0	40	DCAB	
O=C([C@H]1CN(c2cnccn2)CCO1)N1CCC(F)(F)CC1	2087126113	CZDIUEGNKQEKDE-LLVKDONJSA-N	312.320	0.940	0	40	DCAB	
O=C(c1cc[nH]n1)N1CCC2(CC(NS(=O)(=O)C3CC3)C2)C1	1565545641	MCNMFLGSKUSCGL-UHFFFAOYSA-N	324.406	0.486	0	40	DCAB	
CC(C)N(C)CC(=O)N1CCc2ncc(CN(C)C)n2CC1	1565542823	VILHXCASLDQGLW-UHFFFAOYSA-N	307.442	0.670	0	40	DCAB	
CCS(=O)(=O)Nc1cc2c(cc1F)N(C)S(=O)(=O)N2C	575613598	UUBFOCZFFZFKGT-UHFFFAOYSA-N	323.371	0.718	0	40	DCAB	
O=C(Cc1ccc(F)cc1F)N1CC(CN2C(=O)COC2=O)C1	575616834	QEPAETXUFUBCRJ-UHFFFAOYSA-N	324.283	0.945	0	40	DCAB	
Cc1cc(NC(=O)CN2CCO[C@H](Cn3cccn3)C2)no1	69392762	JISJQKQCHAOBQM-LBPRGKRZSA-N	305.338	0.519	0	40	DCAB	
NS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccco2)cc1	3273439	GBVWOQFYDMDVAW-UHFFFAOYSA-N	324.314	0.723	0	40	DCAB	
CO[C@@H](C)[C@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12)C(C)C	4245679	LMFKRLGHEKVMNT-ZIEJDFEHSA-N	313.394	0.327	0	40	DCAB	in-vitro
C[C@H](C1CC1)n1[nH]cc/c1=N\C(=O)CN1CCC(C(N)=O)CC1	101985377	GCRYULPLFQDWGI-NUSFMGPTSA-N	319.409	0.412	0	40	DCAB	
O=c1c(NCCO)c(N2CCN(c3ccccc3)CC2)c1=O	101691659	DKRZQAFAIONQLP-UHFFFAOYSA-N	301.346	0.013	0	40	DCAB	
CC[C@H]1CN(C(=O)CN2CCC(N3CCNC3=O)CC2)CCO1	69630993	LYHDVMZQBGASPF-AWEZNQCLSA-N	324.425	0.113	0	40	DCAB	
CN(CC(N)=O)CC(=O)N[C@@H](c1ccccc1)c1nccn1C	52830976	PZPPAOLOHZKJLK-HNNXBMFYSA-N	315.377	0.043	0	40	DCAB	
CCOc1ncccc1NC(=O)NCC1(C(N)=O)CCOCC1	47047279	JMSBFIPBKVGSCU-UHFFFAOYSA-N	322.365	0.884	0	40	DCAB	
CCOC(=O)c1cn([C@@H]2CC(=O)N(c3ccccc3)C2=O)nn1	103704493	XRXSZBANRNNPBR-GFCCVEGCSA-N	314.301	0.959	0	40	DCAB	
O=C(Cn1ccc(=O)[nH]c1=O)N1CCC[C@@H](C(F)(F)F)C1	22766588	PXILMOKOEPXEGP-MRVPVSSYSA-N	305.256	0.338	0	40	DCAB	
CCOCCN1CCN(CC(=O)Nc2c(C)n[nH]c2C)CC1	105913180	YJDCGZABEPTHSP-UHFFFAOYSA-N	309.414	0.619	0	40	DCAB	
C[C@H]1CN(CCNC(=O)NCc2nnc3n2CCC3)C[C@@H](C)O1	65440783	YOZDIRKLROSUCH-TXEJJXNPSA-N	322.413	0.133	0	40	DCAB	
Cc1nnc2n1C[C@H](NC(=O)[C@@H]1CC(=O)N(CC3CC3)C1)CC2	65520814	OJHUHZGZSJPKPK-CHWSQXEVSA-N	317.393	0.276	0	40	DCAB	
Cc1csc([C@@H]2CN(CCCN3C(=O)CNC3=O)CCO2)n1	65531113	ILIJWXLQEQQKFI-NSHDSACASA-N	324.406	0.767	0	40	DCAB	
Cc1noc([C@@H](C)N2CCN(CC(=O)N3CCCC3)CC2)n1	65610633	IBJQXGBEWNGJLU-GFCCVEGCSA-N	307.398	0.679	0	40	DCAB	
O=C(COC(=O)[C@@H]1CCCO1)NCc1ccc2c(c1)OCO2	7034385	SMCNAGMQVKRATQ-LBPRGKRZSA-N	307.302	0.754	0	40	DCAB	
O=C1NC2=C(C(=O)N(CCO)C2)[C@H](c2ccccc2Cl)N1	7778821	JTOXYCCJQWQGEL-LBPRGKRZSA-N	307.737	0.783	0	40	DCAB	
COc1ccc([C@@H]2NC(=O)NC3=C2C(=O)N(C[C@H](C)O)C3)cc1	8132261	VMZNKNWJKCMAAH-XPTSAGLGSA-N	317.345	0.526	0	40	DCAB	
C[C@H]1CN(C[C@H](O)Cn2cnc3ccsc3c2=O)C[C@@H](C)O1	71825059	RTQCWLXAUMMDSV-TUAOUCFPSA-N	323.418	0.928	0	40	DCAB	
NC(=O)[C@H](c1ccccc1)N1CCO[C@H](Cn2cncn2)C1	71876560	NNDSEDFROSCVEB-KBPBESRZSA-N	301.350	0.206	0	40	DCAB	
CC(C)[C@H](NC(=O)c1ccco1)C(=O)N[C@@H]1CCC(=O)N(C)C1	71915359	SWWQIGPUFZMOQQ-RISCZKNCSA-N	321.377	0.771	0	40	DCAB	
C[C@@H](O)CNC(=O)c1cccc(OCCCN2CCOCC2)c1	97117390	ZYABMQCCXPOPGR-CQSZACIVSA-N	322.405	0.898	0	40	DCAB	
CC(C)NC(=O)c1ccccc1NC(=O)C(=O)NC[C@H](C)O	408708676	KNUOPVRKGKQMNX-JTQLQIEISA-N	307.350	0.260	0	40	DCAB	
CCOC(=O)c1[nH]c(C)c(C(=O)NCCN2CCOCC2)c1C	20356156	KLDYAKQJFYRBBG-UHFFFAOYSA-N	323.393	0.870	0	40	DCAB	
Cc1cc(C)n(CCNC(=O)c2ccc(-n3cccn3)nn2)n1	70641252	CJDPLKXJUQAHBK-UHFFFAOYSA-N	311.349	0.906	0	40	DCAB	
C[C@H](O)CNC(=O)C(=O)Nc1ccc(Br)cc1	42645772	LVMLDMDTQDALSM-ZETCQYMHSA-N	301.140	0.885	0	40	DCAB	
O=C(CN1CCN(c2ccccn2)CC1)N[C@H]1CCCOC1	96436388	PBJMPQYXBTUWIS-AWEZNQCLSA-N	304.394	0.499	0	40	DCAB	
C[C@@H](CN1CCN(c2ccccc2)CC1)NC(=O)c1cnn[nH]1	96423777	FLXLTAOISMBWLK-ZDUSSCGKSA-N	314.393	0.745	0	40	DCAB	
COCC(=O)N1CC[C@@]2(COCc3c(C)nc(N(C)C)nc32)C1	96244471	LUDSFZHJJXAQIY-INIZCTEOSA-N	320.393	0.498	0	40	DCAB	
CC(=O)NCC(=O)N1CC[C@@]2(CC(=O)N(c3ccccc3)C2)C1	96238438	YLIXSDXLAMTKAR-QGZVFWFLSA-N	315.373	0.778	0	40	DCAB	
Cc1cc(C(=O)N2CCN(C(=O)[C@H]3CCCO3)[C@H](C)C2)n[nH]1	332092929	MRBDUVJCXSWTRH-DGCLKSJQSA-N	306.366	0.570	0	40	DCAB	
COCCn1c2c(ccc1=O)C[C@H](NCc1cnn(C)c1)CC2	96189662	RAPAFUUKNOWDCG-OAHLLOKOSA-N	316.405	0.875	0	40	DCAB	
O=C(O)c1ccc(-n2nc(N3CCOCC3)ccc2=O)cc1	96517282	HKZHTVNBCANXIJ-UHFFFAOYSA-N	301.302	0.767	0	40	DCAB	
COC(=O)[C@]1(C)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(C)C(=O)[C@H]21	245230645	VRNUMPUGSANNOM-IPJQOSJUSA-N	316.357	0.802	0	40	DCAB	
O=C(c1cnc(O)nc1O)N1CCC[C@H](Cc2ccn[nH]2)C1	257283789	OZWGAUJYACFHPD-SECBINFHSA-N	303.322	0.706	0	40	DCAB	
O=C(NC[C@@]1(O)CCCN(c2cnccn2)C1)c1cscn1	257335342	YJTRFVFZSZNZIW-AWEZNQCLSA-N	319.390	0.694	0	40	DCAB	
CNc1cc(C)nc([C@H]2COCCN2C(=O)Cn2ccnc2)n1	257232901	GMYAMZDRUMWFBJ-GFCCVEGCSA-N	316.365	0.623	0	40	DCAB	
CC(C)N1CCC(C(=O)N2CC[C@H]3OCC(=O)N[C@H]3C2)CC1	257318778	VPIFTEFKNOUGTB-UONOGXRCSA-N	309.410	0.223	0	40	DCAB	
CN1[C@@H]2CN(C(=O)Cn3cccnc3=O)[C@@H]3CCC[C@H]1[C@]3(C)C2	257340535	ZGPPPVDRUYMXHR-ZJOBFFGXSA-N	316.405	0.717	0	40	DCAB	
CCO[C@H]1C[C@@H]1C(=O)N(C)CC(=O)N1CCC(C(=O)O)CC1	262494891	GVZRKDAQXXQHKZ-RYUDHWBXSA-N	312.366	0.193	0	40	DCAB	
CC(C)c1nnc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@@H]32)s1	575422561	LVMXFOXPWNGISN-RQJHMYQMSA-N	302.381	0.357	0	40	DCAB	
CNC(=O)C[C@@]1(COC)CCCN1C(=O)c1cccc(NC)n1	585277109	KBCAUKQAYARKAW-MRXNPFEDSA-N	320.393	0.881	0	40	DCAB	
C[C@H](C(=O)NC[C@@H]1CCCO1)n1nnc2ccccc2c1=O	44450446	REKHINOJSRCMOE-MNOVXSKESA-N	302.334	0.648	0	40	DCAB	
Cc1ccoc1C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	52610899	XZRDIFFTOVVMGA-GFCCVEGCSA-N	312.391	0.533	0	40	DCAB	
NC(=O)[C@H]1CCN(C(=O)CCc2nc3ccccc3c(=O)[nH]2)C1	53891003	USPMDIMLXJZNMN-JTQLQIEISA-N	314.345	0.190	0	40	DCAB	
CCc1ccc(S(=O)(=O)N2CCN(C[C@@H](C)O)CC2)s1	85467178	RTBYIBLUYITFJZ-LLVKDONJSA-N	318.464	0.998	0	40	DCAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)CC(=O)NCc1ccccc1	1615106833	HZPYHODSEJHHBZ-INMHGKMJSA-N	322.405	0.663	0	40	DCAB	
CCS(=O)(=O)N1CCc2cc(C(=O)N3CCOCC3)ccc21	13610292	RDHAOEZTBPPRHN-UHFFFAOYSA-N	324.402	0.871	0	40	DCAB	
CSc1nc2n(n1)[C@H](C(=O)Nc1ccncc1)CC(=O)N2	14608520	PVSORXSXXGKPPW-QMMMGPOBSA-N	304.335	0.917	0	40	DCAB	
COc1cnc(C(=O)N2C[C@@H]3OCCN(CC4CC4)[C@H]3C2)nc1	2056224081	CTSNBEKHUPYADD-KBPBESRZSA-N	318.377	0.420	0	40	DCAB	
O=S(=O)(NC[C@]1(OCCO)CCSC1)c1ccccc1	1565519574	IMRZYWMZSGCSDK-CYBMUJFWSA-N	317.432	0.850	0	40	DCAB	
O=c1nc(NN2CCOCC2)[nH]nc1Cc1ccc(F)cc1	16777515	AJVNHCBRRWMVKK-UHFFFAOYSA-N	305.313	0.554	0	40	DCAB	
Cc1ccc(NC(=O)C(=O)NCCCN2CCOCC2)cc1F	23006466	BPTJRFUUJPRSQK-UHFFFAOYSA-N	323.368	0.911	0	40	DCAB	
COc1ccnc(N2CCO[C@H](C(=O)N3CCCCC3)C2)n1	2086848024	PCULIABUKNQUGT-LBPRGKRZSA-N	306.366	0.703	0	40	DCAB	
COc1ccc(C[C@@](C)(O)CNC(=O)N2CCNC2=O)cc1	206706527	XSMBHPKGZZRYHX-OAHLLOKOSA-N	307.350	0.724	0	40	DCAB	
O=C(NCCn1ncccc1=O)c1cncc(Br)c1	38510265	VVJBAOKBPQKGEU-UHFFFAOYSA-N	323.150	0.831	0	40	DCAB	
C[C@@H](Cn1cccn1)NC(=O)CN1C(=O)COc2ccccc21	31390542	IFIMRXGLHRZRIY-LBPRGKRZSA-N	314.345	0.813	0	40	DCAB	
C[C@H]1CCCC[C@@H]1NC(=O)CS(=O)(=O)c1nncn1C	40539995	GOBKPIBYMUQOPU-UWVGGRQHSA-N	300.384	0.284	0	40	DCAB	
CN(C)C(=O)CNC(=O)Nc1cccc(N2CCNC2=O)c1	40540471	MRRSJFAIUIDUHR-UHFFFAOYSA-N	305.338	0.426	0	40	DCAB	
C[C@@]12CCC(=O)N1[C@H](C(=O)NCCCn1cccn1)CS2	45936219	GSWVBXSZXAXAGA-SMDDNHRTSA-N	308.407	0.843	0	40	DCAB	
CC(C)CN1C[C@H](C(=O)NCc2nnc3ccccn23)CC1=O	29760687	NMKVVUIUZCZXOJ-GFCCVEGCSA-N	315.377	0.850	0	40	DCAB	
C[C@@H]1CN(S(=O)(=O)CCNc2ncccn2)C[C@@H](C)O1	32923648	KOGWHWGMELUPBH-GHMZBOCLSA-N	300.384	0.328	0	40	DCAB	
COc1ncccc1CNC(=O)[C@@H]1CCCN1S(C)(=O)=O	33017295	KDBISPXOAJSJMJ-NSHDSACASA-N	313.379	0.130	0	40	DCAB	
Cc1nnc2n1CCN(Cc1cc(=O)n3c(C)csc3n1)C2	69444176	SUBYJXLNVHYLOR-UHFFFAOYSA-N	316.390	0.980	0	40	DCAB	
Cc1c(C(N)=O)sc2ncn(CC(=O)N3CCCC3)c(=O)c12	1789854	ACUAPJZISLDOQO-UHFFFAOYSA-N	320.374	0.488	0	40	DCAB	
O=C(CN1CCSC1=O)Nc1ccc(-n2cncn2)nc1	28088921	FHDJKGCJLZCMCT-UHFFFAOYSA-N	304.335	0.770	0	40	DCAB	
CN(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)[C@@H]1CCS(=O)(=O)C1	14166863	INCWYQCYIUHLMF-UTUOFQBUSA-N	312.391	0.014	0	40	DCAB	
CCc1nn(C)c2[nH]nc(NC(=O)[C@@H]3CN(CC)CCO3)c12	81409720	OVKGAMCZASXRFA-JTQLQIEISA-N	306.370	0.518	0	40	DCAB	
CC(C)C[C@@H](CNC(=O)C1=NNC(=O)CC1)N1CCOCC1	89802484	PGGASKQXWGYJTI-LBPRGKRZSA-N	310.398	0.116	0	40	DCAB	
Cc1cc(F)cc(C(=O)N(CCO)CCN2CCOCC2)c1	97021885	JOWYJMISHFVCBI-UHFFFAOYSA-N	310.369	0.901	0	40	DCAB	
CC(C)c1n[nH]c([C@@H]2CN(C(=O)c3cnccn3)CCO2)n1	78889342	HCJKDNYHUGNFTH-NSHDSACASA-N	302.338	0.932	0	40	DCAB	
Cc1ccc(C(=O)N2CCN([C@@H]3CCNC3=O)CC2)cc1F	89643371	NFKNHUXNBRFMKZ-CQSZACIVSA-N	305.353	0.780	0	40	DCAB	
O=C(c1ccc(=O)[nH]c1)N1CCC[C@@H](Oc2cccnn2)C1	225451357	JYLZBFZLEVLJIR-GFCCVEGCSA-N	300.318	0.849	0	40	DCAB	
COCCO[C@@H]1C[C@@H](CO)CN(C(=O)c2c[nH]cc(C)c2=O)C1	334103823	PIUMGEFVIHIRII-CHWSQXEVSA-N	324.377	0.169	0	40	DCAB	
CN(C)CC(=O)N1CC2(C[C@H](OCc3ccncc3)CCO2)C1	248021836	RLORTWMBAQAYAB-OAHLLOKOSA-N	319.405	0.920	0	40	DCAB	
CNC(=O)[C@@]1(C)CN(C(=O)COc2cccc(F)c2)CCO1	257311060	UHTORIPQKBTTNJ-OAHLLOKOSA-N	310.325	0.568	0	40	DCAB	
CN(C(=O)COc1ccc(F)cc1F)[C@@H]1CC[C@@H](O)[C@@H]1O	257308084	TVISKODVUGOMPP-JTNHKYCSSA-N	301.289	0.686	0	40	DCAB	
CC(C)c1noc(CCC(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)n1	257265484	LYVHMVISLAPKMK-CHWSQXEVSA-N	322.409	0.793	0	40	DCAB	
CN1C(=O)CO[C@H]2CCN(C(=O)CCn3ccnc3)CC[C@@H]21	257337015	YQZIGJPHUFPQCM-STQMWFEESA-N	306.366	0.121	0	40	DCAB	
O=C(Cn1cccc1)N1CC(S(=O)(=O)Cc2ccco2)C1	96122104	QUYNCKZYMBGBSL-UHFFFAOYSA-N	308.359	0.907	0	40	DCAB	
O=C(c1cncnc1O)N1CC[C@@](O)(COc2ccccc2)C1	585275930	GUBPYAMLPUXNHV-INIZCTEOSA-N	315.329	0.838	0	40	DCAB	
O=C1NC(=O)[C@@H](CC(=O)N2CCC(c3ccccc3)CC2)N1	43494127	BORLIGCOYUVKQA-CYBMUJFWSA-N	301.346	0.991	0	40	DCAB	
COc1ccnc(N2CCN(c3ccnc(N(C)C)n3)CC2)n1	301375466	WCFVMAIVTTXMRM-UHFFFAOYSA-N	315.381	0.668	0	40	DCAB	
C[C@@H](Sc1nc2ccccc2c(=O)[nH]1)C(=O)NCC(=O)O	11867342	VGVQPTARJMMAPZ-SSDOTTSWSA-N	307.331	0.605	0	40	DCAB	
O=S(=O)(Cc1ccco1)[C@H]1CCN(S(=O)(=O)C2CC2)C1	206694280	XOCVYNITDAHUCZ-LBPRGKRZSA-N	319.404	0.761	0	40	DCAB	
O=C([C@H]1CN(c2nccc3occc23)CCO1)N1CCOCC1	1889120629	QXMZZHWJMWOTRA-CQSZACIVSA-N	317.345	0.892	0	40	DCAB	
CC(C)N1C[C@@]2(CCN(C(=O)c3cnccn3)C2)COCC1=O	2037984787	NWCHHNOARFVNPW-INIZCTEOSA-N	318.377	0.576	0	40	DCAB	
Cn1cnc2c1CCN(C(=O)C1(F)CC1)[C@H]2CN1CCOCC1	1565551096	MLOKMIODMSNKEO-ZDUSSCGKSA-N	322.384	0.680	0	40	DCAB	
CCS(=O)(=O)Nc1ccc(N2CCCS2(=O)=O)cc1	5314595	AVZPNFQPISYTJK-UHFFFAOYSA-N	304.393	0.988	0	40	DCAB	
CNC(=O)Cn1nc(C)c2cnn(-c3ccc(F)cc3)c2c1=O	12228428	HGCWHXYTBBRESZ-UHFFFAOYSA-N	315.308	0.776	0	40	DCAB	
CCOCC(=O)N1CC[C@@](Nc2cccc(F)c2)(C(=O)NC)C1	2055747707	MZQSTEMDCTWJPT-INIZCTEOSA-N	323.368	0.991	0	40	DCAB	
Cc1nccnc1N1CCO[C@@H](C(=O)N2CCSCC2)C1	2086883033	XAZQLZGKRNVXCQ-GFCCVEGCSA-N	308.407	0.566	0	40	DCAB	
CN(C)c1cccc(C(=O)N2CC[C@H](N3C(=O)COC3=O)C2)c1	225699282	GLJXPWCWOPEDBZ-ZDUSSCGKSA-N	317.345	0.946	0	40	DCAB	
CN1C[C@H](C(=O)N(C)Cc2ccc3c(c2)OCCO3)CC1=O	40506289	HSXJFEIXXPHZLJ-GFCCVEGCSA-N	304.346	0.895	0	40	DCAB	
CC(=O)O[C@@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C)OC(C)=O	4831486	XNZDDCYYLSDAMR-QYOFDKIESA-N	318.322	0.753	0	40	DCAB	
COCCNC(=O)CN1CCC(NC(=O)c2ccco2)CC1	4910086	LEXAUNBSOKMCDG-UHFFFAOYSA-N	309.366	0.236	0	40	DCAB	
O=C(CCCCC(=O)N[C@@H]1CCC[C@@H]1O)N[C@H]1CCC[C@@H]1O	6261953	MNXYRRKAIMNYTN-CRWXNKLISA-N	312.410	0.606	0	40	DCAB	
O=C(N[C@@H]1C[C@H](O)[C@H](CO)C1)c1cnn(-c2ccccc2)n1	107286206	UTBHQPHOOOQLMH-MJVIPROJSA-N	302.334	0.129	0	40	DCAB	
C[C@@H](Cc1ccco1)NC(=O)C1CCN(S(C)(=O)=O)CC1	42381852	OKFUAFKIWLOVQR-NSHDSACASA-N	314.407	0.998	0	40	DCAB	
Cn1ncc2c(=O)n(C[C@@H](O)COc3ccccc3)cnc21	42757722	HMSMCMHQXWFCEI-LLVKDONJSA-N	300.318	0.570	0	40	DCAB	
COc1ccc(S(=O)(=O)NC[C@H](C)N2CCOCC2)cc1	24682122	HKOVITVBBYPMDZ-LBPRGKRZSA-N	314.407	0.694	0	40	DCAB	
O=C([C@@H]1CCS(=O)(=O)C1)N1CCCC[C@@H]1Cn1cccn1	69709360	ZVPPBTCABTXUDH-CHWSQXEVSA-N	311.407	0.699	0	40	DCAB	
CC(=O)N1CCC[C@@H]1[C@H]1CCCN1CC(=O)Nc1nncs1	69739190	FYYCPKCXPOCQLP-VXGBXAGGSA-N	323.422	0.952	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=O)c2n[nH]c3ccccc23)CC1	44158668	HLSDHFWUSCMVMN-UHFFFAOYSA-N	308.363	0.280	0	40	DCAB	
C[C@H](NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1)c1ccccn1	44369864	MYDYYDOQFXKUKG-RYUDHWBXSA-N	311.407	0.930	0	40	DCAB	
C[C@H](C(=O)N1CCN(Cc2ccncc2)CC1)n1cncn1	45198512	XMSNMCNAKDEXGL-CYBMUJFWSA-N	300.366	0.579	0	40	DCAB	
Cc1ccc(CNC(=O)COC(=O)[C@H]2COCCO2)cc1F	58709841	DNBKGHPERSWNAB-CYBMUJFWSA-N	311.309	0.709	0	40	DCAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)O)c2)CC1	3327106	IIRUALMFSFVLCB-UHFFFAOYSA-N	312.347	0.238	0	40	DCAB	
Cc1nc(CN2CCN(C(=O)Cn3cccn3)CC2)cs1	48264535	JXPULTNYKPGPQY-UHFFFAOYSA-N	305.407	0.992	0	40	DCAB	
O=C1C[C@H](c2ccccc2)n2nc(N3C(=O)CCC3=O)nc2N1	13127776	PUFPBOBOSCOBPR-SNVBAGLBSA-N	311.301	0.863	0	40	DCAB	
Cc1nnc2n1CCN(C[C@@H](O)CN(C)Cc1ccccc1)C2	69529259	ARFYYGWRRDGGPC-INIZCTEOSA-N	315.421	0.895	0	40	DCAB	
COCCCNC(=O)CN(C)C(=O)c1ccc(OC)cc1O	63519466	ASQLXMZMXRLPSK-UHFFFAOYSA-N	310.350	0.626	0	40	DCAB	
NC(=O)C1CCN([C@@H]2CC(=O)N(Cc3ccccc3)C2=O)CC1	6669691	OQUXNYAJNVPOOX-CQSZACIVSA-N	315.373	0.511	0	40	DCAB	
CC1(C)[C@@H](C(=O)O)[C@H]1C(=O)Nc1cccc(S(N)(=O)=O)c1	71284640	IDVWKUUHLDAKLU-VHSXEESVSA-N	312.347	0.629	0	40	DCAB	
O=C(CN1C(=O)NC2(CCOCC2)C1=O)Nc1ccccc1	68639324	QRUYDUZXMHOHSS-UHFFFAOYSA-N	303.318	0.726	0	40	DCAB	
O=C1NC[C@H](C(=O)N[C@@H](c2ccc3c(c2)OCCO3)C2CC2)N1	89800376	JCNSVDACXSMTCM-BXUZGUMPSA-N	317.345	0.707	0	40	DCAB	
C[C@@H]1CN(C)CCN1C(=O)c1cccc(N2CCNC2=O)c1	89938641	SSZZQEPSUUULBJ-GFCCVEGCSA-N	302.378	0.992	0	40	DCAB	
Cc1ccccc1CC(=O)N1CCN([C@H]2CCOC2=O)CC1	71851716	WRDRPFXVWWMPCK-HNNXBMFYSA-N	302.374	0.997	0	40	DCAB	
O=C(O)[C@@H]1CCCCN1C(=O)Cn1c(=O)[nH]c2ccccc21	95424211	GSODGPHCZXNFKE-LBPRGKRZSA-N	303.318	0.795	0	40	DCAB	
Cc1ccc([C@@H]2CCCN2S(=O)(=O)N(C)CC(N)=O)o1	78879959	VOADDFDRDQQPLJ-JTQLQIEISA-N	301.368	0.387	0	40	DCAB	
CN(Cc1ccccc1)Cc1cc(C(=O)NC[C@@H](O)CO)no1	67642332	XMSFFFRDQWUPGK-CYBMUJFWSA-N	319.361	0.390	0	40	DCAB	
Cc1cccc(CN2CCN([C@H]3CS(=O)(=O)C[C@H]3O)CC2)c1	22090870	PLUDNYGWQNDGBG-JKSUJKDBSA-N	324.446	0.271	0	40	DCAB	
CC(=O)Nc1ccc(NC(=O)CNC(=O)c2ccnn2C)cc1	96192315	OYGDWSYYGWCSPH-UHFFFAOYSA-N	315.333	0.747	0	40	DCAB	
Cc1cnc(N2C[C@H]3O[C@H](C[C@@H]3C(=O)NCCN(C)C)C2)nc1	96083609	SLMVIGVDETURLK-HZSPNIEDSA-N	319.409	0.057	0	40	DCAB	
COc1ccccc1CNC(=O)CCNC(=O)c1ccnn1C	96192638	WBCKTCDCPOIGTD-UHFFFAOYSA-N	316.361	0.865	0	40	DCAB	
O=C(c1cccnc1)N1CCC2(C1)CN(C(=O)c1cnccn1)C2	96046467	OSWFYSZBKFBUTD-UHFFFAOYSA-N	323.356	0.860	0	40	DCAB	
COC[C@H]1CC2(CCN(C(N)=O)CC2)CN1c1ncccn1	96240412	GCFQRHBUASAEFG-GFCCVEGCSA-N	305.382	0.863	0	40	DCAB	
CC(=O)N1Cc2ccnn2[C@H](CC(=O)NCc2ccccn2)C1	247920252	GTAQIULVAXKXMF-OAHLLOKOSA-N	313.361	0.888	0	40	DCAB	
O=C1CO[C@H]2CCN(C(=O)c3cnc4ccccc4c3)C[C@@H]2N1	257319118	VQWBEUABPCUHOW-GJZGRUSLSA-N	311.341	0.964	0	40	DCAB	
O=C(c1cccnn1)N1CCOC[C@@H](Cc2cc(O)ncn2)C1	257224880	FDUYSDZLGIKWFW-NSHDSACASA-N	315.333	0.304	0	40	DCAB	
C[C@H](CNS(=O)(=O)c1cn(C)nc1C(F)(F)F)C(=O)O	576986147	PFBMFBNTPQEYEP-RXMQYKEDSA-N	315.273	0.438	0	40	DCAB	
CNC(=O)C[C@@]1(COC)CCCN1C(=O)c1ccnc(NC)c1	585278998	XQGNIEHRBRYIQB-MRXNPFEDSA-N	320.393	0.881	0	40	DCAB	
COc1c2n(cc(C(=O)O)c1=O)C[C@H]1OCC[C@@H](C)N1C2=O	1615819204	KGWJKKUSXSBPSK-VXNVDRBHSA-N	308.290	0.146	0	40	DCAB	
O=C(O)CC[C@H](NC(=O)[C@H]1CCCC[C@H]1C(=O)O)C(=O)O	5179569	YUJHXZPGZLBIPU-YIZRAAEISA-N	301.295	0.312	0	40	DCAB	
COC(=O)CN1C(=O)/C(=C/c2ccccc2OC)NC1=S	8169061	ZXFIYBKWBPCWSK-YFHOEESVSA-N	306.343	0.926	0	40	DCAB	
Cc1oncc1CN1CCO[C@@H](C(=O)N2CCSCC2)C1	1888834244	KDKHPCRLFVVBLK-CYBMUJFWSA-N	311.407	0.759	0	40	DCAB	
CCc1ncnc(N2CC[C@@H](N(C)S(C)(=O)=O)C2)c1F	1888844291	RCJIYYNLBQXOEW-SECBINFHSA-N	302.375	0.648	0	40	DCAB	
Cc1ncccc1C(=O)N1CCO[C@]2(COCC(=O)N(C)C2)C1	2037984835	PHFXRMHHEIXOGE-INIZCTEOSA-N	319.361	0.090	0	40	DCAB	
COC[C@]12CCCO[C@@H]1CCN(C(=O)Cn1ccccc1=O)C2	1141898715	ZDKUVRVEKGACND-RHSMWYFYSA-N	320.389	0.892	0	40	DCAB	
O=C(c1cc[nH]n1)N1C[C@@H]2OCCN(C[C@H]3CCCO3)[C@@H]2C1	1565545164	AXHLJVOTRFFHME-BNOWGMLFSA-N	306.366	0.114	0	40	DCAB	
Cc1ccc(NC(=O)CN2CCO[C@@H](C(=O)NC3CC3)C2)cc1	2086868887	VSNVHRFQZRCVGB-OAHLLOKOSA-N	317.389	0.913	0	40	DCAB	
C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)O	3426351	AMMYKSFYQAISTF-NOZJJQNGSA-N	309.343	0.952	0	40	DCAB	in-vitro
CC(C)C[C@@H]1NC(=O)N(CC(=O)NC(=O)NC(C)(C)C)C1=O	3596933	ILFHKOPAJPERNK-VIFPVBQESA-N	312.370	0.577	0	40	DCAB	
CC(=O)O[C@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C)OC(C)=O	4831487	XNZDDCYYLSDAMR-VAXLJCBTSA-N	318.322	0.753	0	40	DCAB	
C[C@]1(NC(=O)COc2ccccc2F)CCS(=O)(=O)C1	5859559	ALWOZENQBSHEGX-ZDUSSCGKSA-N	301.339	0.898	0	40	DCAB	
Cn1c(=O)n(CC(=O)O)c(=O)c2c3c(sc21)COC(C)(C)C3	6758377	YPWPOQUPAMNXHK-UHFFFAOYSA-N	324.358	0.698	0	40	DCAB	
Cn1cc(S(=O)(=O)N2CCNCC2)c(-c2ccncc2)n1	12232158	FNANDYYXHYTHLL-UHFFFAOYSA-N	307.379	0.076	0	40	DCAB	
Cc1cnc(C(=O)NCc2cccnc2N2CCOCC2)cn1	12989695	NXYYSBSEBQBCTN-UHFFFAOYSA-N	313.361	0.947	0	40	DCAB	
CCN1CCN(C(=O)Cn2cnc3ccccc3c2=O)CC1	20591873	AOXHSLZHMPXVAX-UHFFFAOYSA-N	300.362	0.561	0	40	DCAB	
N=C(N)NC1=NC(=O)[C@@H](CC(=O)NCCc2ccccc2)S1	20673433	PWFAXOPJPULJDX-SNVBAGLBSA-N	319.390	0.216	0	40	DCAB	
CCNC(=O)c1ccc(CS(=O)(=O)N2CCOCC2)cc1	22530066	LXYDRAYQGPHRBT-UHFFFAOYSA-N	312.391	0.598	0	40	DCAB	
Cc1nc2nc(N)nn2c(C)c1CC(=O)/N=c1/sccn1C	22900195	ZPXMUSPVYHNXJG-DTQAZKPQSA-N	317.378	0.393	0	40	DCAB	
Cc1cc(NC(=O)[C@H](C)OC(=O)CN2C(=O)CCC2=O)no1	24080072	ROTBIUVOSZJOBL-QMMMGPOBSA-N	309.278	0.002	0	40	DCAB	
C[C@@H](c1ccc(OC(F)(F)F)cc1)N(CC(N)=O)CC(N)=O	31469794	SWVDVVMBENAZQR-QMMMGPOBSA-N	319.283	0.919	0	40	DCAB	
CC[C@](C)(CNC(=O)[C@@H](NC(C)=O)C(C)C)N1CCOCC1	31930652	LDXKMBRTAGNHLZ-GOEBONIOSA-N	313.442	0.764	0	40	DCAB	
CC(C)[C@H](NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1)C(=O)O	35160003	XCOURWSHHOXCRZ-JTQLQIEISA-N	313.335	0.244	0	40	DCAB	
COC(CNC(=O)c1ccn(-c2cc(Cl)ncn2)n1)OC	40478746	WLJZMLCUXUJVQJ-UHFFFAOYSA-N	311.729	0.664	0	40	DCAB	
COC(=O)CNC(=O)[C@]1(C)Oc2ccc(Cl)cc2NC1=O	41550337	NDPOWTAPRXASCI-ZDUSSCGKSA-N	312.709	0.719	0	40	DCAB	
CCc1nnsc1C(=O)NCC(C)(C)N1CCN(C)CC1	42542050	UOXJJKDLOMIYHR-UHFFFAOYSA-N	311.455	0.856	0	40	DCAB	
O=C(NCCn1ccnc1)N[C@@H]1CCCN(c2ncccn2)C1	43311523	SWTMWBZUDFHZJU-CYBMUJFWSA-N	315.381	0.641	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CCN(Cc2nc(C)no2)CC1	44895679	LFFKRXXEISVEOC-UHFFFAOYSA-N	317.415	0.082	0	40	DCAB	
C[C@@H](Cn1cccn1)NC(=O)N1CCN(c2ncccn2)CC1	46465500	FAZSIHJZNJEYOX-ZDUSSCGKSA-N	315.381	0.593	0	40	DCAB	
CC(=O)N1CCCN(C(=O)Cn2ccc(C(F)(F)F)n2)CC1	48230211	LTKXXZHGKZCCBL-UHFFFAOYSA-N	318.299	0.983	0	40	DCAB	
O=C(NCc1cccnc1-n1cncn1)c1cn2cccnc2n1	48264099	RXTOIZAZIJSAAU-UHFFFAOYSA-N	320.316	0.635	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CCCN(CC(=O)N2CCCCCC2)C1	52669129	TYMQYAMQVQOXHL-CYBMUJFWSA-N	317.455	0.403	0	40	DCAB	
C[C@H]1CN(C(=O)CNc2cccc(S(C)(=O)=O)c2)CCO1	56395203	GVKNLUZVHWJGAC-NSHDSACASA-N	312.391	0.749	0	40	DCAB	
O=C(NCCCn1nc2ccccn2c1=O)NC[C@H]1CCCO1	58169143	WDZIVVYEMVFXSB-GFCCVEGCSA-N	319.365	0.364	0	40	DCAB	
COCCN(CC(N)=O)S(=O)(=O)/C=C/c1ccc(C)cc1	58267679	VRZUIHWWYRLUNT-JXMROGBWSA-N	312.391	0.729	0	40	DCAB	
CCOc1ncnc2c1CN(CCC(=O)NC(=O)NC)CC2	65463583	ANUUNYUOTUABMP-UHFFFAOYSA-N	307.354	0.079	0	40	DCAB	
Cn1c(=O)n(C)c2cc(CN3C[C@H](C(=O)O)CC3=O)ccc21	65505544	HFKGFFGBAQJYLJ-SNVBAGLBSA-N	303.318	0.310	0	40	DCAB	
CC(C)CO[C@@H](C)C(=O)NCCCN1CCC[C@H](C(N)=O)C1	65516615	DODXLEWPTBIEOH-KBPBESRZSA-N	313.442	0.751	0	40	DCAB	
NC(=O)C1CCN(C(=O)CCNC(=O)c2ccccc2)CC1	65568285	XLQVYUKNZCDXOY-UHFFFAOYSA-N	303.362	0.530	0	40	DCAB	
Cc1cc(NC(=O)CN2CCN(Cc3nccn3C)CC2)on1	69454244	LYPAINZEQVFTHD-UHFFFAOYSA-N	318.381	0.473	0	40	DCAB	
O=C1CN(C(=O)CCCn2cc(Br)cn2)CCN1	71828307	DHKMWSDVSUEOOS-UHFFFAOYSA-N	315.171	0.384	0	40	DCAB	
O=C1CN(C(=O)CCN2C(=O)CSc3ccccc32)CCN1	71892311	FAABSQLEGDMHCE-UHFFFAOYSA-N	319.386	0.474	0	40	DCAB	
CCS(=O)(=O)N1CC=C[C@H]1C(=O)NCc1ccc(OC)cc1	72389534	IHYMNPJFJZFCHX-AWEZNQCLSA-N	324.402	0.902	0	40	DCAB	
CCOC(=O)COC(=O)Cn1cc(C(F)(F)F)ccc1=O	73185570	JCXWTZCLUJPKFX-UHFFFAOYSA-N	307.224	0.973	0	40	DCAB	
CC(C)(C)c1n[nH]c([C@H]2CN(C(=O)[C@H]3CCC(=O)N3)CCO2)n1	78890066	NZJUZBWGVDNBQR-NXEZZACHSA-N	321.381	0.281	0	40	DCAB	
CNS(=O)(=O)CC(=O)NCc1ccc2[nH]c(C)c(C)c2c1	83600741	HIQILXOBCOHCAU-UHFFFAOYSA-N	309.391	0.950	0	40	DCAB	
CCC(CC)c1cc(C(=O)N2CCN(CC(N)=O)CC2)on1	84727715	BCKQECQWHHPLEB-UHFFFAOYSA-N	308.382	0.821	0	40	DCAB	
Cn1c(=O)[nH]c(=O)c2ccc(C(=O)N3CC(C)(C)C3(C)C)nc21	95407020	VTPAMJDYMJNZLP-UHFFFAOYSA-N	316.361	0.882	0	40	DCAB	
CCN1CCC[C@@H]1CNC(=O)[C@H](c1ccccc1)n1cnnn1	96118129	GERXNURKBQFOMK-CABCVRRESA-N	314.393	0.863	0	40	DCAB	
O=C(CN1C(=O)N/C(=C/c2cccs2)C1=O)N1CCOCC1	96983460	VMMDZJHPAJLGJM-DHZHZOJOSA-N	321.358	0.500	0	40	DCAB	
CC(C)CN1CCO[C@H](CNS(=O)(=O)C[C@H]2CCOC2)C1	106790856	OCRJMGAGSXRBDS-UONOGXRCSA-N	320.455	0.299	0	40	DCAB	
CS(=O)(=O)[C@H]1[C@H](c2ccc(Br)cc2)[C@@]1(N)CN	218193125	VXDGQQJHJDKERH-DCAQKATOSA-N	319.224	0.616	0	40	DCAB	
COc1nccnc1O[C@H]1CCN(C(=O)Cn2cccc2)C1	225808676	XYZCGFFVNSUVCY-LBPRGKRZSA-N	302.334	0.967	0	40	DCAB	
O=C(NCCn1nnc2ccc(F)cc2c1=O)[C@H]1CCCO1	238868188	MGLPOJFITGMDHX-GFCCVEGCSA-N	306.297	0.226	0	40	DCAB	
Cc1ncn(CC(=O)N[C@H](Cn2nccn2)C(C)C)c(=O)c1C	238877502	OKRHOGHBJKVIAW-CYBMUJFWSA-N	318.381	0.293	0	40	DCAB	
CSc1nc(=O)n(C[C@@H]2C[C@H]3C[C@H]2[C@@H]2CCC[C@H]32)c(=O)n1N	255189040	NIEZJILDPPOVKO-PREPNJAASA-N	322.434	0.913	0	40	DCAB	
COc1cc(N2CCN(CC3(O)CCOCC3)CC2)ncn1	359569913	JKCAOROCQRZRAX-UHFFFAOYSA-N	308.382	0.149	0	40	DCAB	
Cc1cc(O[C@H]2CCCN(S(=O)(=O)N(C)C)C2)nc(C)n1	575610706	XKRFJYGRDQQFSB-LBPRGKRZSA-N	314.411	0.743	0	40	DCAB	
COCC[C@@H]1CN(C(=O)CS(C)(=O)=O)Cc2cccn2C1	585095518	VBTCCLFUVRDRCP-LBPRGKRZSA-N	314.407	0.528	0	40	DCAB	
C[C@@H]1C[C@@H]1C(=O)N1Cc2cncn2[C@@H](C(=O)N2CCCCO2)C1	585096184	XRBDJYICZVLXQL-KWCYVHTRSA-N	318.377	0.976	0	40	DCAB	
CCn1cc2c(n1)[C@@H](COC)CN(C(=O)[C@H]1[C@H]3COC[C@H]31)C2	585111059	XWJNJHUWTZRQJI-YIYPIFLZSA-N	305.378	0.868	0	40	DCAB	
Cn1c(NC(=O)c2ccc(N3CCCC3)nn2)nnc1C1CC1	585113335	PMBALTLLLCSWSF-UHFFFAOYSA-N	313.365	1.335	0	40	DCAB	
CNC(=O)CC[C@]1(OC)CCCN(C(=O)c2ccc(C)nn2)C1	585276644	GVHMLPIVVGKGPU-MRXNPFEDSA-N	320.393	0.932	0	40	DCAB	
Cc1cc(OCC(=O)N[C@@H]2COC[C@@H](O)[C@H]2O)ccc1Cl	643585240	XPAVDNBYSDUSPF-BZPMIXESSA-N	315.753	0.264	0	40	DCAB	
CC(C)CN1[C@@H]2CN(C(=O)C(C)C)C[C@@H]2OCCS1(=O)=O	1534640184	PUVVNEUBNTZQBO-OLZOCXBDSA-N	318.439	0.540	0	40	DCAB	
COC[C@H](CC(=O)OC)N(Cc1ccccc1)C[C@H](O)CO	1565504830	ORBOKECWCXMGMO-GJZGRUSLSA-N	311.378	0.420	0	40	DCAB	
O=C(NCC1CC1)[C@@H]1C[C@@H]2CCN(C(=O)c3cc[nH]n3)C[C@@H]2O1	1565548068	WZFFYKQQFJBFNQ-UBHSHLNASA-N	318.377	0.556	0	40	DCAB	
CCCN(C(=O)Cc1ccc(C)cn1)[C@@H]1COC[C@@H](O)[C@H]1O	1615109045	WBDQJNIHEYLKMK-FMKPAKJESA-N	308.378	0.292	0	40	DCAB	
COc1cc(N2CCN(C(=O)[C@@H]3CCCCO3)CC2=O)ccn1	1776007964	PJARJGGYUYRUBL-ZDUSSCGKSA-N	319.361	0.835	0	40	DCAB	
CC(C)N1C[C@]2(CCN(C(=O)c3ccn(C)n3)C2)COCC1=O	2037984594	GOYMYXHCYNMLRB-MRXNPFEDSA-N	320.393	0.520	0	40	DCAB	
C[C@H](C(=O)N1CCCN(Cc2cnn(C)c2)CC1)n1ccnc1	69621799	DOFDCYINMVCMSG-CQSZACIVSA-N	316.409	0.912	0	40	DCAB	
Cc1ccc(-n2nnc(C(=O)N3CCOCC3)c2N)c(C)c1	4984836	JWALYKCDQWAGKN-UHFFFAOYSA-N	301.350	0.939	0	40	DCAB	
COc1ccc(CNC(=O)Cc2c(C)nc(C)[nH]c2=O)cn1	32923887	PJZIRYBKBVAUPU-UHFFFAOYSA-N	302.334	0.649	0	40	DCAB	
C[C@]1(NNC(=S)N[C@H]2C[C@H]3CC[C@H]2C3)CCS(=O)(=O)C1	107333947	XZGXRWHUVHBQCE-ZPFDUUQYSA-N	317.480	0.721	0	40	DCAB	
O=C(NCc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)O	100630669	XHVAQSUMCKGURD-VTPLQMEGSA-N	319.313	0.910	0	40	DCAB	
CN(CCOc1ccc(F)cc1)C(=O)Cn1ccc(=O)[nH]c1=O	12948652	XINYBDFOAWDZQM-UHFFFAOYSA-N	321.308	0.213	0	40	DCAB	
C[C@@H](NC(=O)CN1CCC[C@H](CNS(C)(=O)=O)C1)C1CC1	65586501	GJWMHOGELKNHPO-VXGBXAGGSA-N	317.455	0.162	0	40	DCAB	
CC(=O)N1CCC[C@@H](C(=O)NCc2c(C)cc(C)[nH]c2=O)C1	7118696	WOESONHKAAOGQP-CYBMUJFWSA-N	305.378	0.866	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H](S(=O)(=O)NC2CCCC2)C1	96005038	SPNWPHDVEHUKNM-LLVKDONJSA-N	310.441	0.272	0	40	DCAB	
C[C@H]1Cc2ccccc2N1C(=O)Cn1cnnc1[S@](C)=O	112226651	NERGPRYVRWYBIH-CHNSCGDPSA-N	304.375	0.993	0	40	DCAB	
CC(C)(C)OC(=O)N[C@@H]1CCN(c2nccn3c(=O)[nH]nc23)C1	72238904	RLCWPEPSNSRIJM-SECBINFHSA-N	320.353	0.521	0	40	DCAB	
COCCc1noc(CN2CCO[C@@H](c3nc(C)n[nH]3)C2)n1	76048207	XXBHXRBUDSIIQC-SNVBAGLBSA-N	308.342	0.259	0	40	DCAB	
Cc1noc(COCC(=O)N2C[C@H](C)[C@H](N3CCOCC3)C2)n1	76054087	HRAIEBCSZLJICE-WCQYABFASA-N	324.381	0.074	0	40	DCAB	
COc1c(C(=O)N2C[C@@H](C)[C@@H](N3CCOCC3)C2)c(C)nn1C	78895942	TVQUWRQKKDQEEP-YPMHNXCESA-N	322.409	0.530	0	40	DCAB	
Cn1cc(CCN2CCO[C@H](CNc3cccnn3)C2)cn1	78894053	WGBXNTPUIUCMFM-CQSZACIVSA-N	302.382	0.566	0	40	DCAB	
COCCN1C[C@@]2(F)CN(Cc3ncc[nH]3)C[C@@]2(F)C1=O	306132014	KVSVEECSAKYDMN-QWHCGFSZSA-N	300.309	0.131	0	40	DCAB	
C[C@H]1C[C@H]1C(=O)N1CC(CS(=O)(=O)NCc2ccccn2)C1	521398244	FZKIKLCNDMHYOL-SMDDNHRTSA-N	323.418	0.615	0	40	DCAB	
C[C@H](O)[C@H]1CCCCN1S(=O)(=O)CCCN1CCOCC1	408243125	CLGKSMKJDPLGPZ-UONOGXRCSA-N	320.455	0.274	0	40	DCAB	
COc1cn(CC(=O)NCc2cccnc2)c(CO)cc1=O	70666272	BHSXSZJDHGMLKA-UHFFFAOYSA-N	303.318	0.061	0	40	DCAB	biogenic
O=CNc1ccc(NS(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1	217400766	PJKGKRUDPSAQCZ-LLVKDONJSA-N	318.376	0.184	0	40	DCAB	
CS(=O)(=O)N1CCC(C(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)CC1	72140012	SOWFEWCFDAQTLC-CYZMBNFOSA-N	300.424	0.963	0	40	DCAB	
C[S@@](=O)C[C@@H](NC(=O)c1nccnc1N)c1ccccc1	96445513	YSFNWIYMVSOGBS-FIKIJFGZSA-N	304.375	0.908	0	40	DCAB	
COC[C@@H]1CC2(CCN(C(C)=O)CC2)CN1CC(=O)N(C)C	96207707	OWLGCPHSSHGVRQ-AWEZNQCLSA-N	311.426	0.424	0	40	DCAB	
N[C@H](Cc1ccccc1)c1n[nH]c(CCN2CCOCC2)n1	95534875	FVCUBPHMKFMURA-CQSZACIVSA-N	301.394	0.922	0	40	DCAB	
Cc1nnc(CNC(=O)c2cccnc2O[C@H]2CCOC2)o1	244933341	CMQNYUAHFYYBMO-JTQLQIEISA-N	304.306	0.871	0	40	DCAB	
Cc1ccnc([C@H]2CN(S(=O)(=O)c3cccnc3)CCO2)n1	257211566	BZJQLLXWDHDRFH-CYBMUJFWSA-N	320.374	0.942	0	40	DCAB	
O=C(c1cnn2cccnc12)N1CCO[C@H](c2cnccn2)C1	257305901	SRZZKXWFRQLDNB-ZDUSSCGKSA-N	310.317	0.733	0	40	DCAB	
N[C@@H]1C[C@@H](O)[C@H](CO)[C@H]1Cc1ccnc(-c2cccnc2)n1	604382038	AEWNROMXVSCIBM-KBUPBQIOSA-N	300.362	0.398	0	40	DCAB	biogenic,in-vitro
Cc1nc(-c2ccnn2C)cc([C@H]2CCN(S(C)(=O)=O)C2)n1	257232516	GLFHJINVSHTHLL-NSHDSACASA-N	321.406	0.934	0	40	DCAB	
COc1cccc(F)c1CN1CCN(C(C)=O)C[C@H](C(N)=O)C1	257338162	YWFJUKNDXPVWCZ-GFCCVEGCSA-N	323.368	0.600	0	40	DCAB	
COc1ccc(NC(=O)[C@]23C[C@H]2CN(C)S3(=O)=O)c(C)c1	260840515	VZXSEKKPLULHSV-HZMBPMFUSA-N	310.375	0.976	0	40	DCAB	
CNC(=O)CC[C@@]1(OC)CCCN(C(=O)C2CCOCC2)C1	585278537	ULEVBQFQKAFPOG-INIZCTEOSA-N	312.410	0.947	0	40	DCAB	
Cn1cc(C(=O)N2CCC23CN(C(=O)c2csnn2)C3)cn1	1565548336	BUWJWAQLCWMMJU-UHFFFAOYSA-N	318.362	0.012	0	40	DCAB	
C[C@@](O)(CNC(=O)N1CCNC1=O)c1ccc2c(c1)OCO2	206704080	AHQMOIFEWBBGOH-CQSZACIVSA-N	307.306	0.358	0	40	DCAB	
CCOC(=O)[C@@H](Sc1n[nH]c(=O)[nH]c1=O)c1ccccc1	116811	UUZFYUQGEKHKRL-VIFPVBQESA-N	307.331	0.855	0	40	DCAB	
CN(CC(=O)N1CCNC(=O)C1)Cc1ccc(Cl)s1	11286654	ZJDPAKIMSWZXRC-UHFFFAOYSA-N	301.799	0.792	0	40	DCAB	
C[C@H]1CCCCN1S(=O)(=O)N[C@H](C(N)=O)c1ccccc1	45799254	SNUKNPQDMMFTGL-AAEUAGOBSA-N	311.407	0.922	0	40	DCAB	
Cn1ccc(CN2CCC[C@@H](C(=O)N3CCOCC3)C2)cc1=O	51530954	HUCHQPFFNGYECB-OAHLLOKOSA-N	319.405	0.456	0	40	DCAB	
OC[C@@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@@H](O)[C@@H]1O	3872390	XHSQDZXAVJRBMX-WHOHXGKFSA-N	319.144	0.955	0	40	DCAB	
CCN1CCN(c2ccccc2NC(=O)Cn2cnnn2)CC1	7989583	LEBMCMWIKLFRRV-UHFFFAOYSA-N	315.381	0.454	0	40	DCAB	
COCCNC(=O)c1cc(OCC(=O)N2CCCCC2)n(C)n1	57312725	NKXYDQPVEFBCEP-UHFFFAOYSA-N	324.381	0.188	0	40	DCAB	
CN(CC(=O)NCC(F)(F)F)S(=O)(=O)c1cccnc1	41689832	JIYRNQUPHIOOSC-UHFFFAOYSA-N	311.285	0.381	0	40	DCAB	
CNC(=O)c1ccc2c(c1)C1(CCN(CCOC)CC1)C(=O)N2	105220494	FLDDGSATGGIODY-UHFFFAOYSA-N	317.389	0.978	0	40	DCAB	
O=C1CCCN1C[C@H]1CN(C[C@H]2CCOC2)Cc2nccn2C1	107209592	AMOUVZRXLRPKGM-CABCVRRESA-N	318.421	0.974	0	40	DCAB	
CCOC(=O)Cn1ncc(N2CCOCC2)c(Cl)c1=O	26770370	WUIWGEQSRGICTJ-UHFFFAOYSA-N	301.730	0.296	0	40	DCAB	
CC(C)(C)NC(=O)CNC(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12	54459739	WDJKTQUFYQZCBM-LKFCYVNXSA-N	313.423	0.471	0	40	DCAB	
CC(=O)N[C@@H](C)C(=O)NCc1ccccc1CN1CCOCC1	24378750	HLKQNMWJOIIRJM-ZDUSSCGKSA-N	319.405	0.660	0	40	DCAB	
c1nc(NC[C@H]([C@H]2CCOC2)N2CCOCC2)c2nc[nH]c2n1	47510568	UCCKPBDLGITFEN-NWDGAFQWSA-N	318.381	0.502	0	40	DCAB	
C[C@H](NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1)c1cccnc1	44387781	XLTLVCOSGKYYCX-AAEUAGOBSA-N	311.407	0.930	0	40	DCAB	
NC(=O)NCCC(=O)NC[C@H](c1ccco1)N1CCCCC1	44870646	MTXBZMNJTSXDGL-GFCCVEGCSA-N	308.382	0.981	0	40	DCAB	
O=C(NCCc1ccccn1)N1CCN(c2ncccn2)CC1	44891188	LQRVIAACDCFYHT-UHFFFAOYSA-N	312.377	0.946	0	40	DCAB	
CC(C)CS(=O)(=O)CC(=O)N[C@@H](C(N)=O)c1ccccc1	47959186	KTTOZCBLAYIUDD-CYBMUJFWSA-N	312.391	0.400	0	40	DCAB	
C[C@@H](CNC(=O)NC[C@@H](c1ccco1)N(C)C)N1CCOCC1	44949263	PIBVQLIEQPUJRY-KBPBESRZSA-N	324.425	0.902	0	40	DCAB	
CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)[C@@H]1C[C@H]1C(=O)O	37828231	ONFAOOKKYIVFNF-RNFRBKRXSA-N	307.331	0.664	0	40	DCAB	
C[C@@H]1CN(C(=O)COc2cccc(-n3cnnn3)c2)CCO1	10903373	ISPICACCTSTPMQ-LLVKDONJSA-N	303.322	0.288	0	40	DCAB	
CNC(=O)C1CCN(Cn2ncc3ccccc3c2=O)CC1	12888906	BXKBGBURENNDBE-UHFFFAOYSA-N	300.362	0.812	0	40	DCAB	
COC(=O)c1c(S[C@@H]2CCCCNC2=O)nc(=O)[nH]c1C	70004846	OMBGFGAHSLNGIN-MRVPVSSYSA-N	311.363	0.626	0	40	DCAB	
NNc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1	113192479	KBNCLJAVXIMTHE-UHFFFAOYSA-N	318.332	0.619	0	40	DCAB	
O=C(Cn1cnnn1)NCC1CCN(Cc2ccccc2)CC1	63119796	MTELEXUETJICHT-UHFFFAOYSA-N	314.393	0.702	0	40	DCAB	
CCOC(=O)Cc1csc(SCC(=O)NC(=O)NC)n1	6206244	KZFXRADIYRBCIW-UHFFFAOYSA-N	317.392	0.796	0	40	DCAB	
NC(=O)[C@H]1CCN(C(=O)NCc2ccnc(-n3cccn3)c2)C1	65530654	XILKFIPPIVABQG-LBPRGKRZSA-N	314.349	0.284	0	40	DCAB	
COCCNC(=O)Cn1nc(-c2ccccc2F)ccc1=O	4968206	SLCSELMJIANJMZ-UHFFFAOYSA-N	305.309	0.812	0	40	DCAB	
Cc1n[nH]c([C@H]2CN(C(=O)CCCn3cccn3)CCO2)n1	76045171	LOLZTFBUCZCOKH-GFCCVEGCSA-N	304.354	0.690	0	40	DCAB	
Cn1cnnc1SC[C@@H](O)CN1C(=O)c2ccccc2C1=O	25346846	DKTDGJITZSQQNK-VIFPVBQESA-N	318.358	0.564	0	40	DCAB	
Nc1nc2c(s1)CN(Cc1cc3n(n1)CCCNC3)CC2	72167063	IJNSWNPRNCLVTN-UHFFFAOYSA-N	304.423	0.973	0	40	DCAB	
O=C(NCCN1CCOCC1)[C@H]1CC(c2ccccc2F)=NO1	19894425	RMPUUQZWZSNGFJ-OAHLLOKOSA-N	321.352	0.767	0	40	DCAB	
CCCCn1c(N)c(N(C)Cc2nc(C)no2)c(=O)[nH]c1=O	71794675	KZZCBEFMBNOYAX-UHFFFAOYSA-N	308.342	0.247	0	40	DCAB	
NC(=O)c1ccc(NC(=O)CCN2CCC(CO)CC2)cc1	71800049	FWRIFKPSHCGNGO-UHFFFAOYSA-N	305.378	0.818	0	40	DCAB	
C[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)c1cnc2n(c1=O)CCS2	71830213	RDXCSXDXKKSYLL-RKDXNWHRSA-N	322.390	0.075	0	40	DCAB	
CCCc1n[nH]c([C@@H]2CN(CC(=O)N3CCCC3)CCO2)n1	78894407	RNVVWASZJIECBM-LBPRGKRZSA-N	307.398	0.753	0	40	DCAB	
O=[S@](CCN1CCO[C@H](Cn2cncn2)C1)c1ccccc1	72253386	LHCXILIVVDTNIW-FPTDNZKUSA-N	320.418	0.787	0	40	DCAB	
O=C1CNC(=O)N1CCN1CCC[C@H](c2noc(C3CC3)n2)C1	72299885	YYXHPDOSYDEUHP-NSHDSACASA-N	319.365	0.678	0	40	DCAB	
COc1ncnc(N)c1CN[C@@H]1CCN(c2ncccc2F)C1	97036882	DOALLFUIRVRNDB-SNVBAGLBSA-N	318.356	0.970	0	40	DCAB	
O=C(NCCNC(=O)N1CCC[C@H](CO)C1)c1ccc(F)cc1	98033068	FGBVVAKIWSIYOI-LBPRGKRZSA-N	323.368	0.969	0	40	DCAB	
COC(=O)CN1CCN(CC(=O)Nc2ccc(OC)cc2)CC1	22934991	AJYLGUNVHXXAIF-UHFFFAOYSA-N	321.377	0.424	0	40	DCAB	
CCOc1cccc(CCC(=O)N[C@@H]2CCC(=O)NC2=O)c1	528868607	RAHSCWVDEHFIGX-CYBMUJFWSA-N	304.346	0.939	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@@]1(CN)C(=O)O	218617680	RGJJSLSYXBYDMD-NQBHXWOUSA-N	301.339	0.756	0	40	DCAB	
CN(C)Cc1ccc(C(=O)N2CCO[C@](C)(C(N)=O)C2)cc1	72378242	KTPBRYXBQKYXGI-INIZCTEOSA-N	305.378	0.465	0	40	DCAB	
O=C(NC[C@H]1OC[C@@H](NCc2ccccc2F)[C@@H]1O)C1CC1	77263998	HLKZOSXANHRZKJ-KFWWJZLASA-N	308.353	0.570	0	40	DCAB	biogenic,in-vitro
Cc1cc(N2CCNC(=O)C2)n2nc(-c3nccn3C)cc2n1	72338494	VKTRRNDFKLHLLP-UHFFFAOYSA-N	311.349	0.374	0	40	DCAB	
CCc1noc(C)c1C(=O)N1CCCN(S(C)(=O)=O)CC1	47456260	DCKSGNMNNHYLSE-UHFFFAOYSA-N	315.395	0.653	0	40	DCAB	
CNC(=O)[C@@H]1COC2(CN(Cc3ccccc3Cl)C2)CN1C	248088258	UGJZXCLIWSVKGE-AWEZNQCLSA-N	323.824	0.971	0	40	DCAB	
CN(C)C(=O)CO[C@@H]1CSC2(C1)CN(C1CCOCC1)C2	248067052	ZZYUKIGXZFESKO-ZDUSSCGKSA-N	314.451	0.830	0	40	DCAB	
Cc1nccc(C[C@H]2COCCN(C(=O)c3cnccn3)C2)n1	257288916	PWFIWTMJSPCCOL-CYBMUJFWSA-N	313.361	0.906	0	40	DCAB	
NS(=O)(=O)c1ccc(CCn2cc(C(=O)O)ccc2=O)cc1	257344861	ZYXZAMZBFDESHM-UHFFFAOYSA-N	322.342	0.437	0	40	DCAB	
CC(C)C(=O)N1CCN(CCc2ccccc2)[C@@H](C(N)=O)C1	257206339	BCXJQVMXEXKUIG-OAHLLOKOSA-N	303.406	0.883	0	40	DCAB	
Cc1cc(C)n2ncc(CN3CCN(C)C[C@H](C(N)=O)C3)c2n1	257250925	JOPCMZXTSKQWCZ-AWEZNQCLSA-N	316.409	0.195	0	40	DCAB	
C[C@H](O)CN1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1	85467234	PZALTGQDDTXITF-JTQLQIEISA-N	320.361	0.652	0	40	DCAB	
CCN1C[C@H](C)N(S(=O)(=O)CCCC(=O)OC)C[C@H]1C	390835198	GLTKKUDFURPSKN-NEPJUHHUSA-N	306.428	0.684	0	40	DCAB	
CC[C@@H](C)N1CCC[C@]2(CN(CCS(C)(=O)=O)C2=O)C1	585099601	RWKVSGBRSFMXRM-TZMCWYRMSA-N	302.440	0.754	0	40	DCAB	
Cc1nn(C)cc1S(=O)(=O)N1CCO[C@H](c2cnccn2)C1	585180730	VFDCIKBJMKHULP-LBPRGKRZSA-N	323.378	0.281	0	40	DCAB	
COc1cccc(CNC(=O)NC[C@H]2CCS(=O)(=O)C2)c1	45654622	GKSKUFZMZSCVKC-GFCCVEGCSA-N	312.391	0.929	0	40	DCAB	
CN(Cc1ccc2c(c1)OCCO2)C(=O)[C@H]1CCC(=O)NC1	47721868	IYDPZDWUDLXMEH-LBPRGKRZSA-N	304.346	0.942	0	40	DCAB	
Cn1cccc1[C@@H]1CCCN1Cc1cc(=O)n(C)c(=O)n1C	57406602	AHASSXPGOPJCSU-AWEZNQCLSA-N	302.378	0.760	0	40	DCAB	
CC(=O)O[C@H]1[C@@H]([C@@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@H]12	12364573	QZKDRLZSJSWQPS-RNWYCLNJSA-N	302.323	0.946	0	40	DCAB	
COC(=O)c1cc(C(=O)OC)c2c3nc[nH]c3ncn2c1=O	17126178	JMNQFHHHDSVVFH-UHFFFAOYSA-N	302.246	0.144	0	40	DCAB	
COCCCNC(=O)[C@H](C)n1nc(-c2ccco2)cc(N)c1=O	19080086	GXAVJJDQAAKSMN-JTQLQIEISA-N	320.349	0.799	0	40	DCAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)c1ccc2nn[nH]c2c1	643586229	LWUGLJGDOALRDW-MCIONIFRSA-N	320.349	0.459	0	40	DCAB	
COc1ccnc(N2CC[C@@H](N(C)S(=O)(=O)C3CC3)C2)n1	1888852965	BFDIIZZIYJABRB-SNVBAGLBSA-N	312.395	0.488	0	40	DCAB	
Cc1ccc(OCC(=O)OCC(=O)N2CCNC(=O)C2)cc1C	28209386	HEMXZTZHEOELDL-UHFFFAOYSA-N	320.345	0.184	0	40	DCAB	
COCC(=O)N1CC[C@@]2(C1)CN(c1ccccc1)C(=O)CO2	2037841201	ZXHPBAWVLUAMNQ-MRXNPFEDSA-N	304.346	0.667	0	40	DCAB	
Cc1cc(N(C)C)nc(N2CCN(CC3(O)CCC3)CC2)n1	2087122240	AJEASDGKIUGFMD-UHFFFAOYSA-N	305.426	0.888	0	40	DCAB	
CNC(=O)[C@]1(Nc2cccc(F)c2)CCN(C(=O)CCOC)C1	2055746465	JMTXDCLMJPQMNX-INIZCTEOSA-N	323.368	0.991	0	40	DCAB	
O=C1CN(C(=O)[C@H]2CCCN(c3ccc(Cl)nn3)C2)CCN1	40553368	NNTHXWDPFWUNOB-JTQLQIEISA-N	323.784	0.305	0	40	DCAB	
CCN1CCO[C@H](CC(=O)Nc2ccc3c(c2)OCO3)C1=O	541692	YQTMGAMMIKDXOD-CYBMUJFWSA-N	306.318	0.991	0	40	DCAB	
CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1ccc(=O)[nH]c1	22203304	XAYYARHQXUYWMN-UHFFFAOYSA-N	316.342	0.945	0	40	DCAB	
O=C(C[C@@H]1NC(=O)NC1=O)N[C@H]1CCSc2ccccc21	42814309	GMHJZZNWPVUCGZ-UWVGGRQHSA-N	305.359	0.938	0	40	DCAB	
CNC(=O)c1ccc(S(=O)(=O)NCC[C@@H]2CCCO2)cc1	24433524	QJDDJDBEOGCBBU-LBPRGKRZSA-N	312.391	0.894	0	40	DCAB	
CCOC(=O)[C@H]1CCCN(C(=O)c2nc3nccc(C)n3n2)C1	24602283	IXAFYGOHPYDADG-NSHDSACASA-N	317.349	0.848	0	40	DCAB	
Cc1c(C(=O)NCc2ccnc(N3CCOCC3)c2)cnn1C	25759806	NAMCGFAXONWFFM-UHFFFAOYSA-N	315.377	0.890	0	40	DCAB	
COC(=O)Cn1ncc(N2C[C@@H](C)O[C@H](C)C2)c(Cl)c1=O	3167710	LVYYMEJFLYOROR-RKDXNWHRSA-N	315.757	0.683	0	40	DCAB	
O=C(Cn1c(-c2ccccn2)noc1=O)NCc1ccco1	58295064	NQNBODQIAPDCEA-UHFFFAOYSA-N	300.274	0.808	0	40	DCAB	
CC(C)(C)OC(=O)N1C[C@H]2C[C@H]3[C@@](CNS3(=O)=O)(C1)O2	91303080	LLJIJCDEHHTIBW-VDDIYKPWSA-N	304.368	0.066	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1cncc(Br)c1	17636129	MILWDQCSQAXNKA-VIFPVBQESA-N	319.180	0.761	0	40	DCAB	
CN1C(=O)c2ccc(C(=O)N[C@@H]3C=C[C@H](CO)C3)cc2C1=O	81765672	KAMIESFSYRKQDY-GXSJLCMTSA-N	300.314	0.579	0	40	DCAB	
Cc1cccc(OC[C@@H](O)CN[C@H]2CCc3ncnn3C2)c1	69740511	YNJAVRCAYRPNFY-KBPBESRZSA-N	302.378	0.931	0	40	DCAB	
O=C(NCc1cc[nH]n1)N[C@H]1CCCN(c2ncccn2)C1	48273700	JVEHDRWGCXSRNA-LBPRGKRZSA-N	301.354	0.668	0	40	DCAB	
O=C(Nc1cc(=O)[nH]c2nc(-c3ccco3)nn12)[C@H]1CCCO1	9109108	MVUJKZOUQOFKSG-SECBINFHSA-N	315.289	0.795	0	40	DCAB	
CN(CC(=O)N1CCCC1)C(=O)CN(C)C(=O)OC(C)(C)C	69438498	QLTVOJIGLFVVHE-UHFFFAOYSA-N	313.398	0.934	0	40	DCAB	
COc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@](CO)(O3)[C@@H]2C1=O	4379999	BJEVEMRRSNALSU-LMOYCYGVSA-N	301.298	0.501	0	40	DCAB	
COC[C@H](O)CN(C)C(=O)NCCc1ccc2c(c1)OCCO2	65428659	LTVRFZFOMBHABP-CYBMUJFWSA-N	324.377	0.649	0	40	DCAB	
C[C@@H](Sc1nncs1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1	14139871	DYZHQVAGMMBXQK-SFYZADRCSA-N	321.449	0.664	0	40	DCAB	
C[C@@H]1CN(C(=O)Cn2nnc(-c3ccccc3)n2)C[C@@H](C)O1	4549410	SDTJWUVJIYBNCG-VXGBXAGGSA-N	301.350	0.976	0	40	DCAB	
C[C@H](OC(=O)CCN1C(=O)c2ccccc2C1=O)C(=O)N(C)C	7085705	MAKMDOFYTVFNFI-JTQLQIEISA-N	318.329	0.693	0	40	DCAB	
NC(=O)C[C@@H]1CCCN(S(=O)(=O)N2CCCCCC2)C1	80796596	YTJZXQHDBUVAMV-LBPRGKRZSA-N	303.428	0.695	0	40	DCAB	
COCCN1CCC(CNC(=O)[C@@H](NC(N)=O)C(C)C)CC1	89791056	MQBASPVDVMARID-ZDUSSCGKSA-N	314.430	0.154	0	40	DCAB	
CCCOC(=O)[C@H](NS(=O)(=O)c1cccs1)[C@H](C)O	71921348	NSCRCESGDOWOKW-WCBMZHEXSA-N	307.393	0.729	0	40	DCAB	
CN(C)c1ccc(C(=O)N2CCN([C@H]3CCC[C@@H]3O)CC2)nn1	72269906	IFNGWQLIRITOQJ-KBPBESRZSA-N	319.409	0.214	0	40	DCAB	
CN1CN(C(=O)CCCc2ccc3[nH]c(=O)[nH]c3c2)CC1=O	95464939	SNUFVQNJALTANM-UHFFFAOYSA-N	302.334	0.437	0	40	DCAB	
CCc1nnc([C@H](C)N2CCN(CCC(=O)NC3CC3)CC2)o1	89296203	AKHIRBSIAOHGQN-LBPRGKRZSA-N	321.425	0.979	0	40	DCAB	
CC(C)(C(=O)N1CCN(c2cnccn2)CC1)c1cnc[nH]1	547754751	UIQIZVAEYYNASI-UHFFFAOYSA-N	300.366	0.826	0	40	DCAB	
CCS(=O)(=O)NCCNC(=O)c1nc[nH]c1C(C)(C)C	521396318	LXGBUOJBDIVOBP-UHFFFAOYSA-N	302.400	0.376	0	40	DCAB	
COCCN(CCN(C)C)C(=O)c1n[nH]cc1Br	76993928	XHHZIONWWJDRPK-UHFFFAOYSA-N	319.203	0.822	0	40	DCAB	
Cn1cc(C(=O)N2CCC[C@@H](c3cccc(C(N)=O)n3)C2)cn1	72358315	WDVYRMLHCICANA-LLVKDONJSA-N	313.361	0.934	0	40	DCAB	
Cc1cc2ccccc2n1CC(=O)NCC(=O)N1CCOCC1	72243200	YFBAHWKRIDFUAN-UHFFFAOYSA-N	315.373	0.925	0	40	DCAB	
NS(=O)(=O)c1cc(C(=O)N2CC[C@@]3(CCCNC3)C2)co1	566252696	FANIHPRYQMWBID-CYBMUJFWSA-N	313.379	0.143	0	40	DCAB	
Cc1ccc(CNC(=O)CSc2nnc(O)[nH]c2=O)cc1	41606262	QXGGPUZPVBWLFC-UHFFFAOYSA-N	306.347	0.587	0	40	DCAB	
COC(=O)[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)Cc1ccsc1	252479639	BJBATGZFRUTXQF-RKDXNWHRSA-N	319.404	0.934	0	40	DCAB	
O=C(NCCn1nnc2ccc(F)cc2c1=O)c1ccn[nH]1	253394682	BICLJOVQCRGGFY-UHFFFAOYSA-N	302.269	0.084	0	40	DCAB	
Cc1cc(C(=O)NC[C@]2(O)CCCN(c3ncccn3)C2)on1	257295296	QXTGBTAEODWZEV-OAHLLOKOSA-N	317.349	0.534	0	40	DCAB	
CN(C)C(=O)c1ccc(C2CCN(S(C)(=O)=O)CC2)nc1	257248966	JGAFJHGUWTZIDQ-UHFFFAOYSA-N	311.407	0.922	0	40	DCAB	
O=C(O)c1cccc(O[C@@H]2CN(Cc3ncc[nH]3)C[C@H]2O)c1	257220632	DLNSPHZVOPHWLO-CHWSQXEVSA-N	303.318	0.732	0	40	DCAB	
CNC(=O)[C@]1(COC)CCCN1C(=O)[C@@H]1CCc2cccnc21	616433148	FJNIOIXIYYWIQS-CXAGYDPISA-N	317.389	0.865	0	40	DCAB	
O=C(Cn1ccnc1)N1CCO[C@@](CO)(Cc2ccccc2)C1	585276026	LERBDIVOUXRLIA-KRWDZBQOSA-N	315.373	0.716	0	40	DCAB	
CS(=O)(=O)N1CCN(Cc2ccc(C(=O)O)cc2F)CC1	62756937	VBEJJMWMKQDABI-UHFFFAOYSA-N	316.354	0.601	0	40	DCAB	
C[C@H](Cn1ccnc1)NC(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1	69739199	OHAIWPFEVTZRPN-ZJUUUORDSA-N	318.299	0.799	0	40	DCAB	
CS(=O)(=O)N[C@H]1CCN([C@H](C(=O)O)c2ccsc2)C1	568066969	IVLOTDUXNQCGNX-UWVGGRQHSA-N	304.393	0.497	0	40	DCAB	
CNC(=O)Cc1csc(NC(=O)c2cc(=O)c(OC)c[nH]2)n1	16968318	BXHMXFQYXRACIE-UHFFFAOYSA-N	322.346	0.381	0	40	DCAB	
CN(C)C(=O)[C@@H]1CN(C(=O)c2ccc3nsnc3c2)CCO1	19747394	LOBJHBWBFNSGCN-LBPRGKRZSA-N	320.374	0.621	0	40	DCAB	
COc1cc(/C=C(/C#N)C(=O)NC(N)=O)ccc1OCC(=O)O	8113261	CWYFPAUGMHQCTO-WTKPLQERSA-N	319.273	0.260	0	40	DCAB	
Cc1nc(S(=O)(=O)N[C@@H]2CC[C@H]3OCCO[C@@H]3C2)cn1C	253402739	OPVGGBFWESAZHN-IJLUTSLNSA-N	315.395	0.343	0	40	DCAB	
COc1nc(OC)nc(N2CC[C@@H](C(=O)NC(C)(C)C)C2)n1	1889083340	GBFUDKPSFQYYHW-SECBINFHSA-N	309.370	0.630	0	40	DCAB	
Cc1noc(CC(=O)N2CCC3(CC2)C[C@H](N(C)C)CO3)n1	1565553394	XDCCFTUADZPVLO-LBPRGKRZSA-N	308.382	0.632	0	40	DCAB	
CS(=O)(=O)N1CCO[C@H]2CCN(C(=O)c3ccccc3)C[C@@H]21	1565544712	OMTUDBZQYVLOKP-KBPBESRZSA-N	324.402	0.562	0	40	DCAB	
COC(=O)C1=NN[C@H]2C(=O)N(c3c(C)cc(C)cc3C)C(=O)[C@@H]12	100061367	IBSFJPURTCQVNL-GHMZBOCLSA-N	315.329	0.602	0	40	DCAB	
COC(=O)c1ccc(OCC(=O)N2CCC[C@@H](C(N)=O)C2)cc1	31677918	YQWDEPGSZFWIKX-GFCCVEGCSA-N	320.345	0.576	0	40	DCAB	
CN(Cc1ccc(F)c(F)c1)C(=O)Cn1ccc(=O)n(C)c1=O	40514079	DKRMMEBEHVEIKL-UHFFFAOYSA-N	323.299	0.484	0	40	DCAB	
COc1cccc(N2C[C@@H](C(=O)NS(C)(=O)=O)CC2=O)c1	40544033	JBFVLYIIUUKGGN-VIFPVBQESA-N	312.347	0.124	0	40	DCAB	
CCNC(=O)NC(=O)CSc1nncn1CC(F)(F)F	51974450	NVIQDIWZXKTETD-UHFFFAOYSA-N	311.289	0.778	0	40	DCAB	
Cc1nn2cccnc2c1C(=O)NS(=O)(=O)N1CCCCC1	102708326	XLTOMTLYTBZGGC-UHFFFAOYSA-N	323.378	0.498	0	40	DCAB	
C[C@@H]1CCCC[C@]12NC(=O)N(CN1CCC(C(N)=O)CC1)C2=O	33029251	NTFROZIUAQQUAJ-BZNIZROVSA-N	322.409	0.642	0	40	DCAB	
CNC(=O)NC(=O)[C@H](C)OC(=O)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2	102773246	KVBKENKTSXXSDH-FILPXDGJSA-N	324.377	0.705	0	40	DCAB	
CC(C)[C@@H](NC(=O)c1ccc(F)cc1)C(=O)/N=c1\[nH]cn[nH]1	23142345	APEQDOVEGBLLMX-LLVKDONJSA-N	305.313	0.759	0	40	DCAB	
CC(C)CN1CCO[C@H](CNS(=O)(=O)c2cnn(C)c2)C1	44937336	OWUNYFIDHUZTRX-GFCCVEGCSA-N	316.427	0.055	0	40	DCAB	
CC(C)N(C)S(=O)(=O)N1CCN(Cc2ccco2)CC1	44937326	SKCYKZCYZFLLTR-UHFFFAOYSA-N	301.412	0.982	0	40	DCAB	
C[C@@H](C(=O)N1CCN(Cc2ccncc2)CC1)S(C)(=O)=O	44949368	JYHOMMWOFULZGZ-LBPRGKRZSA-N	311.407	0.159	0	40	DCAB	
CCOC(=O)C1(NC(=O)C2=NN(C)C(=O)CC2)CCCCC1	58357638	HYFPQAPBVUPHNE-UHFFFAOYSA-N	309.366	0.977	0	40	DCAB	
C[C@@H](NC(=O)C1=Cc2ccccc2OC1)C(=O)N1CCOCC1	58417971	BYJSXKGJQYEJGP-GFCCVEGCSA-N	316.357	0.826	0	40	DCAB	
CC(=O)Nc1cccc(NC(=O)CN2CCN(C(C)=O)CC2)c1	14093149	XAUPVHUPBFMMIK-UHFFFAOYSA-N	318.377	0.748	0	40	DCAB	
CC(C)c1nnc2n1C[C@@H](NC(=O)c1ccc(=O)n(C)n1)CC2	65538555	RLNPQULUWKLFRD-JTQLQIEISA-N	316.365	0.240	0	40	DCAB	
O=C(NCCSCCCO)c1nc2ccccc2c(=O)[nH]1	69871507	AETQDKQRFJERJZ-UHFFFAOYSA-N	307.375	0.769	0	40	DCAB	
COc1cc([C@H]2CNC(=O)[C@H]2C(=O)O)c(OC)c2c1OCO2	66091323	LWLGIQZIEVXYLB-APPZFPTMSA-N	309.274	0.347	0	40	DCAB	
O=C(CC[C@@H]1NC(=O)N(Cc2ccco2)C1=O)N1CCOCC1	96231386	XFRNYRUCXHJOHA-LBPRGKRZSA-N	321.333	0.339	0	40	DCAB	
O=C(CNc1nc(Cl)nc2[nH]cnc12)NC[C@@H]1CCCO1	9481737	QRGQJCYOHPXJDQ-ZETCQYMHSA-N	310.745	0.713	0	40	DCAB	
CN1CCO[C@@H](CNCC(=O)NCCOc2ccccc2)C1	72267995	QAMMSTOICODLJO-HNNXBMFYSA-N	307.394	0.102	0	40	DCAB	
Cc1cc(C)n(CCC(=O)N2CCN([C@@H]3CCC[C@@H]3O)CC2)n1	72269508	GLZSMOJQNJHFJO-CVEARBPZSA-N	320.437	0.948	0	40	DCAB	
COc1cccc(C(=O)NCCNC(=O)NC[C@H]2CCCO2)c1	72282571	JPUOFHIDNPKPMD-CQSZACIVSA-N	321.377	0.903	0	40	DCAB	
Cc1cc(C)n(CCC(=O)N2CCN([C@H]3CCC[C@@H]3O)CC2)n1	72269509	GLZSMOJQNJHFJO-HOTGVXAUSA-N	320.437	0.948	0	40	DCAB	
O=C(CN[C@H]1CCc2ncnn2C1)NCCc1ccsc1	75603491	FPSGDOQNNLLZQK-LBPRGKRZSA-N	305.407	0.603	0	40	DCAB	
CC[C@@H](C(=O)N1CCCN(CCN(C)C)CC1)N1CCCC1=O	72307120	XHZNIOMGUMTSCE-HNNXBMFYSA-N	324.469	0.483	0	40	DCAB	
CN(C)CCN(Cc1ccco1)C(=O)N[C@H]1CCN(C)C1=O	89374995	NYPFKHMKVRAUHF-ZDUSSCGKSA-N	308.382	0.584	0	40	DCAB	
CS(=O)(=O)NC1CCN(C(=O)NCc2ccoc2)CC1	89486662	NDHIXOKCOFEURD-UHFFFAOYSA-N	301.368	0.503	0	40	DCAB	
CCC[C@@H](C)N(C)CC(=O)NC(=O)N[C@@H]1CCS(=O)(=O)C1	30977034	YAGWKTLZPKIQRH-GHMZBOCLSA-N	319.427	0.120	0	40	DCAB	
CC[C@@H](C)NS(=O)(=O)c1ccc(NCCO)c(C(=O)O)c1	217558644	ZLNCFOVKUOOIJL-SECBINFHSA-N	316.379	0.866	0	40	DCAB	
Cc1ccnc([C@@]2(C)CCCN2C(=O)CN2CCOCC2)n1	72388522	MJNFWORXGBZISX-MRXNPFEDSA-N	304.394	0.955	0	40	DCAB	
Cc1nnc(C(=O)N2CCCN(Cc3cnn(C)c3)CC2)s1	329800582	YJIDBCPSSWUHOG-UHFFFAOYSA-N	320.422	0.928	0	40	DCAB	
C[C@](O)(CNC(=O)c1cnccn1)c1ccc2c(c1)OCO2	75155413	DQGFQGOMYUSSHA-HNNXBMFYSA-N	301.302	0.843	0	40	DCAB	
C[C@@H]1CN(C)C[C@H](C(=O)N2CCC[C@H](C(=O)NCC3CC3)C2)O1	527542968	RRLZRBYIGBNATI-VHDGCEQUSA-N	323.437	0.470	0	40	DCAB	
COC(=O)[C@@H]1C[C@H](O)CN1Cc1cccc(-n2cccn2)c1	93441232	DDGYNJBPQVVMSH-GJZGRUSLSA-N	301.346	0.981	0	40	DCAB	
COCCN1CCN(C(=O)c2ccnnc2)Cc2cccnc21	96060936	UHRZBJGWAPIBIV-UHFFFAOYSA-N	313.361	0.980	0	40	DCAB	
Cc1nnc([C@@]23CCO[C@@H]2CCN(C(=O)c2cnccn2)C3)o1	97953364	MQDNMLTVJHLTBW-IUODEOHRSA-N	315.333	0.741	0	40	DCAB	
Cc1cn2c(n1)CC[C@H](NC(=O)[C@H]1CC(=O)N(CC3CC3)C1)C2	97198463	AJSGJWIFTAPWFM-KBPBESRZSA-N	316.405	0.881	0	40	DCAB	
O=C(N1CCCO1)[C@]12COC[C@H]1CN(Cc1cccnc1)C2	96110138	VFICDAXOCYOQDE-GDBMZVCRSA-N	303.362	0.694	0	40	DCAB	
Cc1nc(O)cc([C@@H]2COCCN2C(=O)CCn2ccnc2)n1	257268108	MKGQHBFMKUIICB-ZDUSSCGKSA-N	317.349	0.677	0	40	DCAB	
Cc1nc2ccccn2c1CC(=O)N[C@]1(C)CCS(=O)(=O)C1	257292289	QKUSOZUJXQNSMV-OAHLLOKOSA-N	321.402	0.879	0	40	DCAB	
O=C(O)c1cnc(N[C@H]2CCCN(CCO)C2=O)c(Cl)c1	647452617	FADLGAVHJRUBIN-JTQLQIEISA-N	313.741	0.828	0	40	DCAB	
COc1ccc(C(=O)CN[C@@H]2C=CS(=O)(=O)C2)cc1OC	575424949	WHFWHCFQKTVROH-LLVKDONJSA-N	311.359	0.787	0	40	DCAB	
COCC(=O)NC[C@@H]1CN(C(=O)CCC(C)C)Cc2ccnn21	575404277	ATMLZPGVOLQFTI-CQSZACIVSA-N	322.409	0.965	0	40	DCAB	
O=C(Cn1c(=O)cnc2ccccc21)NC1CCC(O)CC1	12975415	ZPWCQNCVUQPPLE-UHFFFAOYSA-N	301.346	0.816	0	40	DCAB	
OC[C@H]1COCCN1C[C@@H](O)COc1ccc(Cl)cc1	19419249	BSHYBLOBBYFJDO-QWHCGFSZSA-N	301.770	0.773	0	40	DCAB	
CN1C2(CCC2)COC[C@]1(CO)CN[C@@H]1CCN2CCC[C@H]2C1	527751835	CUKDPRLFLCUGPZ-SOLBZPMBSA-N	323.481	0.819	0	40	DCAB	
CNCC1CCN(S(=O)(=O)N2C[C@H](C)OC[C@H]2C)CC1	88960736	KRNXEFJHFMEGLN-NEPJUHHUSA-N	305.444	0.272	0	40	DCAB	
CC1CC(C(=O)N2CCC3(CC2)C(=O)N(CCO)CCN3C)C1	1565554868	IAQSBKNCFPVKGL-UHFFFAOYSA-N	323.437	0.160	0	40	DCAB	
CCOC[C@H]1CN(C(=O)[C@@H]2[C@H]3COC[C@H]32)Cc2cn(C)nc21	1565549854	HAKOUOBBBPMUEF-MQYQWHSLSA-N	305.378	0.775	0	40	DCAB	
Cc1occc1C(=O)N1CCC[C@@H](CNS(C)(=O)=O)C1	40542770	SGZQSWQGSDKMML-NSHDSACASA-N	300.380	0.989	0	40	DCAB	
COCc1ccccc1C(=O)N1CCN(S(C)(=O)=O)CC1	40512832	JOVGTXLBMMGFNV-UHFFFAOYSA-N	312.391	0.550	0	40	DCAB	
COC(=O)CNC(=O)c1cc(-c2ccccc2)nc2ncnn12	36619134	UPHNJZMZJBWXGG-UHFFFAOYSA-N	311.301	0.694	0	40	DCAB	
COC(=O)[C@@]1(C)N[C@H](c2ccc(C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@H]21	4883639	OJGQHCIGWMQXKO-ZHRONYKTSA-N	316.357	0.802	0	40	DCAB	
CN(CC(N)=O)S(=O)(=O)c1ccc(Br)s1	41564541	JGHVVFJVGNMPCF-UHFFFAOYSA-N	313.198	0.616	0	40	DCAB	
CN(C)C(=O)COc1cc(C(=O)NCc2cccnc2)nn1C	57312680	DHODAFROPHQYOS-UHFFFAOYSA-N	317.349	0.212	0	40	DCAB	
COc1ccccc1[C@H](O)CNC(=O)N[C@@H](C)c1nncn1C	46962897	HFBDFJDUPSIRHJ-CMPLNLGQSA-N	319.365	0.918	0	40	DCAB	
Cc1cc(C)cc(C(=O)NCC(=O)N2CCn3cnnc3C2)c1	105876081	HLYGOLZRPFRDKV-UHFFFAOYSA-N	313.361	0.667	0	40	DCAB	
Cc1noc(COCC(=O)N2CCC[C@@H](n3cncn3)C2)n1	75612421	FTUAVNHTNVUSLH-LLVKDONJSA-N	306.326	0.350	0	40	DCAB	
NC(=O)[C@@H]1CCC[C@H]1NC(=O)CCS(=O)(=O)C1CCCC1	76042301	QCEHHIJMKSNHTM-VXGBXAGGSA-N	316.423	0.504	0	40	DCAB	
NC(=O)CN1CCC(NC(=O)c2cc3c(F)cccc3[nH]2)CC1	43507845	QWOPFCLUVIQIRE-UHFFFAOYSA-N	318.352	0.987	0	40	DCAB	
C[C@H]1COCCN1C(=O)CCn1c(=O)n(C)c2ccccc21	44912413	GOUDWLNYSNNQHU-LBPRGKRZSA-N	303.362	0.977	0	40	DCAB	
CC(=O)[C@@H]1[C@H](c2ccncc2)NC(=O)N[C@]1(O)C(F)(F)F	4057546	QOZFGMFRFZUXQD-WCABBAIRSA-N	303.240	0.892	0	40	DCAB	
CCn1cc(C2CCN([C@@H](C)C(=O)NC(=O)NC)CC2)cn1	65458385	RAPDDLNKLULNDM-NSHDSACASA-N	307.398	0.927	0	40	DCAB	
COc1cc(C)nc(N2CCN(C(=O)CN(C)C(C)C)CC2)n1	69844265	IOGOAQYQBULRDL-UHFFFAOYSA-N	321.425	0.782	0	40	DCAB	
CC[C@@H](CO)NC[C@@H](O)COCc1ccc(OC)c(OC)c1	6949343	WKVXFLZYMPZSLW-UONOGXRCSA-N	313.394	0.942	0	40	DCAB	
Cc1cc(C(=O)N2CCC[C@@H](NC(=O)[C@@H]3CCCNC3)C2)on1	96482506	COEDLTOUKDDPNF-CHWSQXEVSA-N	320.393	0.703	0	40	DCAB	
CC1(C)COCCN1C(=O)Cn1nnn(-c2cccs2)c1=O	71830850	SLYYNSHQSPVYFJ-UHFFFAOYSA-N	323.378	0.128	0	40	DCAB	
Cc1cc(C(=O)NC[C@@H](Cc2ccc(F)cc2)C(N)=O)[nH]n1	71841510	CTHBDJBJYFXSGT-LLVKDONJSA-N	304.325	0.931	0	40	DCAB	
CN(C)c1ccc(C(=O)N2CCN([C@H]3CCC[C@@H]3O)CC2)cn1	78788800	RYRFODAAEWEMCI-GJZGRUSLSA-N	318.421	0.819	0	40	DCAB	
CC[C@H]1CN(C(=O)COc2cc(C)on2)C[C@@H]1N1CCOCC1	84735868	KBBMECRWZCALCI-KBPBESRZSA-N	323.393	0.931	0	40	DCAB	
Cc1cncc(C(=O)NC2CCN(CC(=O)NC3CC3)CC2)c1	95403481	OZBGQHQVQNBDHK-UHFFFAOYSA-N	316.405	0.863	0	40	DCAB	
COC(=O)[C@@H](O)CNS(=O)(=O)c1ccc2ccccc2c1	95452534	QTHWHPMPBBUJJP-ZDUSSCGKSA-N	309.343	0.652	0	40	DCAB	
O=C1[C@H]2[C@@H](C(=O)N1c1cccnc1)[C@H]1C=C[C@@]2(C2OCCO2)O1	409299673	RLIPDQSKILNMKG-AZKPJATDSA-N	314.297	0.268	0	40	DCAB	
COc1cccc(CNC(=O)N2CCC[C@H](CC(N)=O)C2)n1	175413218	LQVBVQXKHJZQFK-LLVKDONJSA-N	306.366	0.887	0	40	DCAB	
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)N(C[C@H](O)CN1CCOCC1)C2=O	36507766	ZUVQPSTUHKYASO-XNJGSVPQSA-N	324.421	0.491	0	40	DCAB	
CN1[C@H]2CCN(C(=O)[C@H]3CCCO3)C[C@H]2C[C@@H]1Cn1cccn1	306135988	PFTYMSKWFCUJHT-LVQVYYBASA-N	318.421	0.983	0	40	DCAB	
COc1cc2c(cc1OC)CN(C(=O)CCn1cnnn1)CC2	524732509	KTIQEXHOHDLHPL-UHFFFAOYSA-N	317.349	0.665	0	40	DCAB	
CCOC(=O)N(C)CCOC(=O)C1CCN(C(C)=O)CC1	78985852	RXMLVLLNLJDXQI-UHFFFAOYSA-N	300.355	0.876	0	40	DCAB	
COc1cccc([C@H](CC(=O)O)NC(=O)[C@@H]2COCCO2)c1	532599397	CYIMRWSNIGZHEU-STQMWFEESA-N	309.318	0.743	0	40	DCAB	
O=CN(CCNC(=O)c1ccccc1)[C@@H]1CCS(=O)(=O)C1	217404035	XHZMCVDHMZIZTD-CYBMUJFWSA-N	310.375	0.062	0	40	DCAB	
CCn1nc(C)c(CCC(=O)N[C@H]2CCS(=O)(=O)C2)c1C	71195401	BBBIWMFWTVNFOV-LBPRGKRZSA-N	313.423	0.756	0	40	DCAB	
Cc1cc(C)nc(NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)n1	32611327	QSOZJGAWJKPHJK-NSHDSACASA-N	312.395	0.704	0	40	DCAB	
Cc1cc(CCC(=O)N(C)CCO)nc([C@@H]2CCCN2C)n1	72366474	MGPKONUXAXELRH-AWEZNQCLSA-N	306.410	0.935	0	40	DCAB	
COc1ccc(O[C@H]2CCN(C(=O)c3cnc(C)cn3)C2)nn1	225439963	SMCRZQHOJFWWDD-NSHDSACASA-N	315.333	0.877	0	40	DCAB	
COCCNC(=O)C[C@@H]1OC[C@H]2CN(c3ncccn3)CC[C@@H]12	96208335	NKYKAXOWNOYLIO-MCIONIFRSA-N	320.393	0.471	0	40	DCAB	
CC(=O)N1CCOC[C@]2(CC[C@H](Cn3ncccc3=O)O2)C1	96160736	GABBPGVZHCRYOV-HIFRSBDPSA-N	307.350	0.040	0	40	DCAB	
CS(=O)(=O)[C@H]1CCN(C(=O)NC[C@@H]2CCN(C3CC3)C2)C1	332700922	BNTIGZXKJLKHBW-AAEUAGOBSA-N	315.439	0.299	0	40	DCAB	
COC[C@@H]1C(=O)NCC12CCN(C(=O)c1cnc(C)cn1)CC2	96207673	AVIOUOXIDCTCFJ-GFCCVEGCSA-N	318.377	0.400	0	40	DCAB	
O=C(c1cnc2n1CCN(Cc1ccco1)C2)N1CCOCC1	96068879	IHIJXTHMHPNUKA-UHFFFAOYSA-N	316.361	0.964	0	40	DCAB	
C[C@@H]1CCN(C(=O)NC[C@H](c2cnn(C)c2)N(C)C)[C@@H]1CO	249036761	CHGQHSNMHPTCSG-MRVWCRGKSA-N	309.414	0.435	0	40	DCAB	
CNc1cc(C)nc([C@@H]2COCCN2C(=O)Cn2ccnc2)n1	257232902	GMYAMZDRUMWFBJ-LBPRGKRZSA-N	316.365	0.623	0	40	DCAB	
Cc1cc(C(=O)NC[C@]2(O)CCN(c3cnccn3)C2)no1	257289486	PYVOZYZWQDGIFY-CQSZACIVSA-N	303.322	0.144	0	40	DCAB	
CS(=O)(=O)c1cc(NC(=O)Cc2ccon2)cc(C(=O)O)c1	362795108	HUSILLNVJYGFFL-UHFFFAOYSA-N	324.314	0.958	0	40	DCAB	
COc1cccc(OC)c1C(=O)NCCn1ncccc1=O	11856296	FXTUUAAAUVJPKM-UHFFFAOYSA-N	303.318	0.691	0	40	DCAB	
CC(=O)N1CCN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1	3376281	OWNZNVNOFZVIIC-UHFFFAOYSA-N	300.318	0.227	0	40	DCAB	
O=C(NCC1CC1)[C@H]1C[C@H]2CN(C(=O)CC3(O)CCC3)C[C@H]1O2	1565554494	SSOYUGCPTUYCHW-MELADBBJSA-N	322.405	0.434	0	40	DCAB	
CC1(C)[C@H]2CC[C@@]1(C)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C2	2332243351	JMCFZBXJPGDESD-YZWLSYEESA-N	316.394	0.018	0	40	DCAB	
CC(C)S(=O)(=O)c1ccccc1C(=O)N1CCNC(=O)C1	40516576	MSJJHTVCFWVMHR-UHFFFAOYSA-N	310.375	0.441	0	40	DCAB	
COc1ccc(OCCCC(=O)N2CCN(CCO)CC2)cc1	31946028	PELOTAULGXYOTE-UHFFFAOYSA-N	322.405	0.991	0	40	DCAB	
CN1C[C@@H](C(=O)NCC2(N3CCOCC3)CCCCC2)CC1=O	46143604	NLGIDRKJJAORNY-AWEZNQCLSA-N	323.437	0.616	0	40	DCAB	
CCC[C@]1(C(=O)OC)N[C@@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@H]21	4883969	VKWUBLVZBOKIQT-YWDSYVAPSA-N	320.345	0.867	0	40	DCAB	
CC(=O)OC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(Cc3ccco3)C(=O)[C@@H]12	6305616	HJSMKTDNPUMXBI-BRXULGCHSA-N	317.297	0.651	0	40	DCAB	
O=S(=O)(c1cccnc1)N1CCN(Cc2ccccn2)CC1	29820394	TVMUQIJTFSDEIG-UHFFFAOYSA-N	318.402	0.983	0	40	DCAB	
Cc1noc(C)c1CN1CCN(C(=O)Cn2cncn2)CC1	47091675	SUOKXZMVLBEUSJ-UHFFFAOYSA-N	304.354	0.227	0	40	DCAB	
COC(=O)c1cc(=O)n(Cc2cccc3nsnc23)c(O)n1	91301796	AGBORXIXAFAWLF-UHFFFAOYSA-N	318.314	0.789	0	40	DCAB	
O=C([C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)N1CCOCC1)N1CCOCC1	104185466	XAZPAHGGYYCPJY-ZQDZILKHSA-N	320.389	0.142	0	40	DCAB	
CC(=O)c1cccc(OC[C@@H](O)CN2CCN(C(C)=O)CC2)c1	23386746	WSMNQHTYEBZHSZ-INIZCTEOSA-N	320.389	0.793	0	40	DCAB	
COCCOC[C@@]1(CNC(=O)C2CCCC2)C[C@H](O)[C@H](O)C1	107430625	LLMHHTKQXBQMLZ-MIFYACCESA-N	315.410	0.458	0	40	DCAB	biogenic,in-vitro
O=C(N[C@@H]1CCS(=O)(=O)C1)c1cncn1-c1ccc(F)cc1	17636904	AGOQQWRVVDVTHR-LLVKDONJSA-N	323.349	0.928	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CCOC23CCNCC3)cc1	34936205	AAIIKFGBCDYTJD-UHFFFAOYSA-N	312.391	0.796	0	40	DCAB	
NC(=O)CN1CCC(NC(=O)c2cnc3ccccc3n2)CC1	43745772	QAFMMXKCJJXPNX-UHFFFAOYSA-N	313.361	0.309	0	40	DCAB	
C[C@H]1CN(C)CCN1C(=O)[C@H](Cc1ccccc1)n1cnnn1	107581184	NOAPFZALBRECLN-ZFWWWQNUSA-N	314.393	0.619	0	40	DCAB	
COC[C@H](C)NC(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	408606632	LDMVNZRAVALKTH-JTQLQIEISA-N	318.370	0.743	0	40	DCAB	
CC(C)Oc1ccc(CNC(=O)[C@H](C)S(C)(=O)=O)cn1	48248957	POVZYFDQCYXBDX-JTQLQIEISA-N	300.380	0.918	0	40	DCAB	
O=C(O)c1ccc(S(=O)(=O)NCCCn2cccn2)cc1	48339886	YBKAIMJOQWSOCT-UHFFFAOYSA-N	309.347	0.950	0	40	DCAB	
Cc1nc(S)sc1CC(=O)N[C@@H]1CCS(=O)(=O)C1	48390012	CUPPCKZSEOYOSE-SSDOTTSWSA-N	306.434	0.586	0	40	DCAB	
CN(C)c1ncccc1CNC(=O)NCc1nnc2n1CCC2	48372604	KLAOOYQSVZLGKV-UHFFFAOYSA-N	315.381	0.685	0	40	DCAB	
COC(=O)[C@H]1CS[C@@H](C(=O)OC)N1C(=O)NC(C)(C)C	4106673	JDKJHAIDSWRPEG-SFYZADRCSA-N	304.368	0.584	0	40	DCAB	
CCCN1C(=O)C(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O	7527736	UNMWTJPISFDYJQ-UHFFFAOYSA-N	307.281	0.965	0	40	DCAB	
CC(=O)N1CCN(c2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)CC1	65623925	WHIQZWVCHCTLRN-UHFFFAOYSA-N	318.381	0.543	0	40	DCAB	
OC[C@H]1CCCN1c1cc(NCCNc2cccnn2)ncn1	72276277	VBISPHNKMRLURQ-GFCCVEGCSA-N	315.381	0.752	0	40	DCAB	
CC1(C)NC(=O)N(CCN2CCCC[C@H]2Cn2cncn2)C1=O	71876338	UOJOZQVKUQLFRO-LBPRGKRZSA-N	320.397	0.463	0	40	DCAB	
C[C@H](O)CN1CCN(Cc2cnn(-c3ccccc3)n2)CC1	71877455	OMCKKUFXZGQKJK-AWEZNQCLSA-N	301.394	0.766	0	40	DCAB	
CCn1nc2c(cc1=O)CN(CCCN1CCCC1=O)CC2	76064473	RCRXOPIAJIMVAT-UHFFFAOYSA-N	304.394	0.634	0	40	DCAB	
Cc1n[nH]c([C@@H]2CN(CC(=O)NC(C3CC3)C3CC3)CCO2)n1	76048079	MQFGXQASYOJOFE-ZDUSSCGKSA-N	319.409	0.791	0	40	DCAB	
O=C1NCC[C@@H]1N1CCN(c2nccc(C(F)(F)F)n2)CC1	84614899	HZJPSPGDYMXDNH-VIFPVBQESA-N	315.299	0.506	0	40	DCAB	
O=C(Cn1cnnn1)Nc1cc(-c2c(F)cccc2F)[nH]n1	95408854	MNGXXCNYRBLZAQ-UHFFFAOYSA-N	305.248	0.980	0	40	DCAB	
CCc1n[nH]c([C@@H]2CN(C(=O)[C@H](C)n3cccn3)CCO2)n1	95402170	GHAGGBGHASTIDS-QWRGUYRKSA-N	304.354	0.725	0	40	DCAB	
O=C(CC[C@@H]1NC(=O)NC1=O)N[C@@H]1CCOc2ccccc21	97922867	CBXPBIIOUKOUCP-MNOVXSKESA-N	303.318	0.615	0	40	DCAB	
CCCn1nnnc1CN1CCO[C@H](c2nc(C(C)C)n[nH]2)C1	78892988	DOBDMYJWXMOFAX-NSHDSACASA-N	320.401	0.898	0	40	DCAB	
C[C@@H](C(=O)NC1CC1)N1CCN(C(=O)C2(N(C)C)CCC2)CC1	89448676	IAGPBKMILRBODC-ZDUSSCGKSA-N	322.453	0.282	0	40	DCAB	
CN(C)C(=O)NC[C@@H]1CN(c2ncc(F)cn2)Cc2ccnn21	306126332	DSVWUABEPZFFCB-GFCCVEGCSA-N	319.344	0.645	0	40	DCAB	
C[C@H](CNC(=O)NC[C@H]1CN(C)CCN1C)Oc1ccccc1	73060662	VGJGUROWVVBEIT-CABCVRRESA-N	320.437	0.999	0	40	DCAB	
CC(C)n1cc(S(=O)(=O)NCCCN2CCOCC2)cn1	72239300	SLONOXXEWNKEDY-UHFFFAOYSA-N	316.427	0.465	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc(CNC(=O)[C@H]2CCCO2)s1	32865713	MEKPNTOWVFIJGT-SNVBAGLBSA-N	318.420	0.794	0	40	DCAB	
Cn1ncc2c(=O)n(CCC(=O)NCc3ccco3)cnc21	39538377	HLWWWOZDVYJTGR-UHFFFAOYSA-N	301.306	0.430	0	40	DCAB	
CN1CCN(C(=O)c2cccc(N3CCCC3)c2)[C@@H](C(N)=O)C1	72350858	RAELNVXUGMGRKN-OAHLLOKOSA-N	316.405	0.528	0	40	DCAB	
O=C([C@@H]1CCOC1)N1C[C@H]2CN(Cc3cccnc3)C(=O)[C@H]2C1	96245084	OUVMCXROQQGPEK-KFWWJZLASA-N	315.373	0.535	0	40	DCAB	
CCS(=O)(=O)C[C@]1(c2cccc(C)c2)OC[C@H](CO)O1	96531877	ZUEDZYXVHRFLPA-KBPBESRZSA-N	300.376	0.990	0	40	DCAB	
CC(C)c1noc(CCC(=O)N2C[C@H](O)[C@]3(CCCO3)C2)n1	257288714	PVGSFFRNSDCQHE-NHYWBVRUSA-N	309.366	0.878	0	40	DCAB	
COc1cccc(CC(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)c1	257271581	MYXKKPPADTZGJA-HZPDHXFCSA-N	304.390	0.905	0	40	DCAB	
COCCCS(=O)(=O)N1CCN(c2ccnc(C)c2)CC1	274982845	ZLZXYIJSUFGYKY-UHFFFAOYSA-N	313.423	0.878	0	40	DCAB	
c1nc(N2CCN(c3cc4c(nn3)CCC4)CC2)c2nc[nH]c2n1	575606948	HOYCWWDOSJVSNB-UHFFFAOYSA-N	322.376	0.958	0	40	DCAB	
COCCCNC(=O)[C@@H](C)N1CCN(c2cccc(F)n2)CC1	69633189	ZZWDDCKYIPIHTB-CYBMUJFWSA-N	324.400	0.884	0	40	DCAB	
CCN(CC)C(=O)Cn1nc2n(C)c3ccccc3n2c1=O	12145268	XBPFSANTHJVBLS-UHFFFAOYSA-N	301.350	0.856	0	40	DCAB	
CC(=O)N1CCN(C(=O)c2ccc(C)s2)C[C@@H](C(N)=O)C1	607854022	RDJBLWSBYNPETA-NSHDSACASA-N	309.391	0.462	0	40	DCAB	
CN(C)c1ccc(O[C@@H]2CCN(C(=O)N3CCOCC3)C2)nn1	225449768	YKIJEXHLZRKCAU-GFCCVEGCSA-N	321.381	0.448	0	40	DCAB	
CC(C)c1noc(CN2CCO[C@H](C(=O)N3CCOCC3)C2)n1	1889119427	BHCDXAKLIIOZAJ-LBPRGKRZSA-N	324.381	0.253	0	40	DCAB	
Cc1nccc(C(=O)N2CC[C@]3(COCC(=O)N(C)C3)C2)n1	2037985037	VXAZCFUSGDRARF-OAHLLOKOSA-N	304.350	0.106	0	40	DCAB	
Cc1cc(C(=O)N2CC[C@]3(COCC(=O)N(C)C3)C2)ccn1	2037985049	WDYOPLIHAYWHSC-MRXNPFEDSA-N	303.362	0.711	0	40	DCAB	
COc1cnc(C(=O)N2C[C@H]3CN(CC(C)C)C(=O)[C@H]3C2)nc1	1565556012	UFFGHGLGBOTKKN-YPMHNXCESA-N	318.377	0.672	0	40	DCAB	
CNC(=O)[C@@]1(n2cccn2)CCCN(C(=O)C2CC(F)C2)C1	2055772795	GAGGSNAVKCQNAU-KOHJWAIASA-N	308.357	0.695	0	40	DCAB	
CC(=O)N1CCCN(CC(=O)NCc2ccccc2F)CC1	11419762	OUFYPBKOVHPBLY-UHFFFAOYSA-N	307.369	0.996	0	40	DCAB	
O=C(CN1CSCC1=O)Nc1cc(C(F)(F)F)c[nH]c1=O	45837442	VGBHZIBBEMGEBR-UHFFFAOYSA-N	321.280	0.865	0	40	DCAB	
COc1ccc([C@@H]2C=C(C(=O)O)Nc3c(C(N)=O)nnn32)cc1	101353791	PFNWJVKOSNUGNQ-JTQLQIEISA-N	315.289	0.369	0	40	DCAB	
O=CN1CCN(c2c(NC[C@H]3C[C@H]4C=C[C@H]3C4)c(=O)c2=O)CC1	101692246	NZSQKGHEFZGPKH-RWMBFGLXSA-N	315.373	0.185	0	40	DCAB	
COc1cc(CCC(=O)N2CC[C@H](C(N)=O)C2)cc(OC)c1	41128711	KXIZHVHEYAZEHE-LBPRGKRZSA-N	306.362	0.970	0	40	DCAB	
CC(C)NC(=O)COC(=O)Cn1nc(O)c2ccccc2c1=O	2621386	NCJVNLHRTXRGDM-UHFFFAOYSA-N	319.317	0.170	0	40	DCAB	
Cn1ncc2c(N3CCN(C(=O)c4ccco4)CC3)ncnc21	12484866	SNIQXNRHMRUKKA-UHFFFAOYSA-N	312.333	0.919	0	40	DCAB	
C[C@H](NC(=O)CCn1ccc(=O)[nH]c1=O)[C@H]1C[C@@H]2CC[C@@H]1C2	101241373	USKHDVXOKRLKAH-UMSGYPCISA-N	305.378	0.868	0	40	DCAB	
NC(=O)CNC(=O)C[C@@H]1Sc2ccc(Cl)cc2NC1=O	69621593	NUMGEUPBTPSGBV-VIFPVBQESA-N	313.766	0.744	0	40	DCAB	
COc1ccc(OC)c([C@@H](C)NC(=O)CN2CCNC(=O)C2)c1	57435059	OITCYYPFTRKYMH-LLVKDONJSA-N	321.377	0.313	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)N(Cc1ccccn1)C1CC1	44966277	KBLGGOPOKMVYGQ-GFCCVEGCSA-N	309.391	0.943	0	40	DCAB	
N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2ncccn2)CC1	58425744	KIYACSQNPIVHDD-HNNXBMFYSA-N	311.389	0.695	0	40	DCAB	
Cn1cnc2c1c(=O)n(CCOc1ccccc1F)c(=O)n2C	12728823	YRLIZVDGDIIEGF-UHFFFAOYSA-N	318.308	0.652	0	40	DCAB	
COCCNC(=O)CN1C(=O)N[C@](C)(c2ccc(C)cc2)C1=O	3461127	AJKTWSMHGIFPEU-MRXNPFEDSA-N	319.361	0.525	0	40	DCAB	
COC(=O)CNC(=O)c1ccc(N2CCCS2(=O)=O)cc1	8987813	KQSLIMDZIVNJLF-UHFFFAOYSA-N	312.347	0.129	0	40	DCAB	
CCCN1C[C@H]2Cc3nnc(C(=O)NCCOC)n3C[C@@H]2C1	306137207	QOZNFZXNCVOYSU-NEPJUHHUSA-N	307.398	0.168	0	40	DCAB	
CCCNC(=O)[C@H](C)NC(=O)CNC(=O)COc1ccccc1	7627429	ARTLNEATTDSNQM-LBPRGKRZSA-N	321.377	0.213	0	40	DCAB	
COc1cccc(N2CCN(c3ccc4nnnn4n3)CC2)c1	9113968	ZLVMWTBNBHSVHV-UHFFFAOYSA-N	311.349	0.855	0	40	DCAB	
Cc1nc([C@H]2CCCN2CC(=O)N[C@@H]2CCCCNC2=O)no1	75573147	NQFYJYPQWYXNGK-VXGBXAGGSA-N	321.381	0.300	0	40	DCAB	
C[C@H]1CN(C2CCN(C(=O)c3nccnc3N)CC2)CCO1	71829432	FNVWMARPPXWDGP-NSHDSACASA-N	305.382	0.384	0	40	DCAB	
CCC(CC)C(=O)NCCS(=O)(=O)N1CCSCC1	71884369	YHVXSNJCGCWZSR-UHFFFAOYSA-N	308.469	0.917	0	40	DCAB	
CCCc1n[nH]c([C@H]2CN(CCS(=O)(=O)CC)CCO2)n1	76049185	HNBPEBWRHUYGIF-LLVKDONJSA-N	316.427	0.565	0	40	DCAB	
COC1(C)CN(C(=O)C2=NN(c3ccccc3)[C@H](C(N)=O)C2)C1	95453055	CYADZWXJAGYJNU-ZDUSSCGKSA-N	316.361	0.354	0	40	DCAB	
CCCCCNC(=O)[C@H]1CCCN(S(=O)(=O)N(C)C)C1	30755563	AETJRVUKNDEDAO-LBPRGKRZSA-N	305.444	0.811	0	40	DCAB	
Cn1cnn(CC(=O)N(Cc2ccccn2)C(C)(C)C)c1=O	191709750	ALAQFKPREPCTLY-UHFFFAOYSA-N	303.366	0.804	0	40	DCAB	
COc1nn(C)cc1C(=O)N1CC[C@@H](Oc2cnccn2)C1	225793845	VLPLSRDMANFAAJ-SNVBAGLBSA-N	303.322	0.512	0	40	DCAB	
CN(C)C(=O)N[C@H]1CN(Cc2nccn2C)[C@@H]2CCCO[C@H]12	96186837	OFQAPFFZBHCUQR-OUCADQQQSA-N	307.398	0.423	0	40	DCAB	
CCS(=O)(=O)N1CCC2(CN(CC3CCOCC3)C2)C1	96089445	IOUZEPZKQLJCOL-UHFFFAOYSA-N	302.440	0.770	0	40	DCAB	
O=C([C@H]1CO[C@@H]2CN(c3ncccn3)C[C@@H]21)N1CCCCO1	96216801	QYYMLJQQUSGHKD-FRRDWIJNSA-N	304.350	0.482	0	40	DCAB	
Cc1noc([C@@H]2C[C@H]3OCC[C@H]3N(C(=O)c3cnccn3)C2)n1	96038921	QRNBIEJQKYWAEG-RAIGVLPGSA-N	315.333	0.955	0	40	DCAB	
CNC(=O)CO[C@H]1CO[C@@]2(CCN(Cc3ccccn3)C2)C1	96072286	DWAMMAXUTMHNIJ-ZBFHGGJFSA-N	305.378	0.578	0	40	DCAB	
CN(C)C(=O)N1CCc2c(CNc3ncccn3)n[nH]c2C1	96084121	BMAPTYTZKXHDEL-UHFFFAOYSA-N	301.354	0.852	0	40	DCAB	
CO[C@@H](C)CCNC(=O)N[C@@H]1CCN(CC(F)(F)F)C1=O	95395473	BXHLDQPGYXWRPA-DTWKUNHWSA-N	311.304	0.874	0	40	DCAB	
CN(C[C@]1(O)CCN(c2ccccn2)C1)C(=O)Cn1ccnc1	257200544	ADSWVTWUXHFMNC-MRXNPFEDSA-N	315.377	0.378	0	40	DCAB	
Cc1cnc(C(=O)N2CC[C@H](O)[C@@H](n3ccnc3)CC2)cn1	257324622	WPMOUUSVXFKTDF-KBPBESRZSA-N	301.350	0.820	0	40	DCAB	
Cn1cnc(CN2C[C@@H](O)[C@H](Oc3ccc(C(=O)O)cc3)C2)c1	257275517	NPSKSPTZEVHZPL-HUUCEWRRSA-N	317.345	0.742	0	40	DCAB	
Cc1nn(C)cc1S(=O)(=O)N1CCCC[C@H]2CNCC[C@H]21	257258396	KTRKLRRWBJGDOM-QWHCGFSZSA-N	312.439	0.881	0	40	DCAB	
COC[C@@H](C)n1ccc(NC(=O)N2CCC[C@H](C(=O)OC)C2)n1	390835361	LVKXSRBRJIOBGR-NEPJUHHUSA-N	324.381	1.507	0	40	DCAB	
NC(=O)NC(=O)CCNc1ccc2nnc(C(F)(F)F)n2n1	79099194	HAMBHZJQEGTHJU-UHFFFAOYSA-N	317.231	0.140	0	40	DCAB	
CCOC(=O)[C@]1(CC)N[C@H](c2ccco2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	169355450	FNQXFFKVMKUUJD-DSZLRUIBSA-N	320.345	0.867	0	40	DCAB	
Cc1nccc(N2CCO[C@H](C(=O)N3CCSCC3)C2)n1	1888844678	XVGQNBASARTOHK-LBPRGKRZSA-N	308.407	0.566	0	40	DCAB	
O=S(=O)(NC[C@H](O)c1ccc(-n2cccn2)cc1)C1CC1	1888873344	JWWAHQKPXRUPBG-AWEZNQCLSA-N	307.375	0.988	0	40	DCAB	
O=C([C@H]1CCOC1)N1C[C@@H]2CN(Cc3ccoc3)CCO[C@@H]2C1	1565555874	IEKKGIPQTLDNLF-HRCADAONSA-N	320.389	0.975	0	40	DCAB	
CCc1ccc(NC(=O)CN2CCN(CC)C(=O)C2=O)cc1	4326269	CURDXXWRRUATJV-UHFFFAOYSA-N	303.362	0.878	0	40	DCAB	
CC1CCN(C(=O)CN2CCO[C@@H](C(=O)NC3CC3)C2)CC1	2298052392	VUNVPYHTSHJODS-CQSZACIVSA-N	309.410	0.224	0	40	DCAB	
CC(=O)NCCNC(=O)c1ccc(N2C[C@@H](C)O[C@H](C)C2)nc1	30018375	YBNKUJMIZDCTQL-VXGBXAGGSA-N	320.393	0.561	0	40	DCAB	
CC(C)(CNC(=O)C(=O)Nc1cccc(O)c1)N1CCOCC1	40288026	QTIULMZJHHSWMV-UHFFFAOYSA-N	321.377	0.558	0	40	DCAB	
O=C1CN(Cc2nc(COc3ccc(F)cc3)no2)CCN1	40489752	LTJHFYDQOICTBP-UHFFFAOYSA-N	306.297	0.720	0	40	DCAB	
CCCCN(C)S(=O)(=O)N1CCN(c2ncccn2)CC1	40511314	KCTHAFDZLCYDNQ-UHFFFAOYSA-N	313.427	0.575	0	40	DCAB	
NC(=O)[C@@H]1CN(S(=O)(=O)c2cc(F)ccc2Cl)CCO1	69621609	OQWQVDDZCBOBLW-VIFPVBQESA-N	322.745	0.354	0	40	DCAB	
Cc1cc(O)c2c(CN3CCN(CCO)CC3)cc(=O)oc2c1	20611896	CTELUQSZGKSJIB-UHFFFAOYSA-N	318.373	0.917	0	40	DCAB	biogenic
NC(=O)Cn1c(=O)n(Cc2ccco2)c(=O)c2sccc21	6678739	WXWGQHSSSVDHLM-UHFFFAOYSA-N	305.315	0.351	0	40	DCAB	
CN(C)Cc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)N(C)C)nn1	8297562	KLKXNNFNWMZZBJ-CFVMTHIKSA-N	320.441	0.138	0	40	DCAB	biogenic,in-vitro
Cn1ccs/c1=N/C(=O)CN1C(=O)N[C@@](C)(C2CC2)C1=O	102172738	HBUKTRFPLJRTHD-REQDGWNSSA-N	308.363	0.234	0	40	DCAB	
O=S(=O)(N1CCCCC1)N1CCN(Cc2ccccn2)CC1	22843989	PWBJPKGHPWKQBW-UHFFFAOYSA-N	324.450	0.930	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=O)COc2cccc(F)c2)CC1	24225523	NQQZKNAQSUYKQT-UHFFFAOYSA-N	316.354	0.308	0	40	DCAB	
COC(=O)C[C@H](NC(=O)c1ccc(=O)n(C)n1)c1ccccc1	24895291	WRGRDYJREHTEMQ-ZDUSSCGKSA-N	315.329	0.815	0	40	DCAB	
COc1ccccc1N1CCN(Cc2nc(N)nc(N)n2)CC1	12533847	GDDRWNYIZHIWLR-UHFFFAOYSA-N	315.381	0.367	0	40	DCAB	
Cc1cc(CN2CCN(C(=O)c3ccn(C)c(=O)c3)CC2)on1	44610457	XRQADQKBAPQESP-UHFFFAOYSA-N	316.361	0.640	0	40	DCAB	
O[C@H](CNC[C@H]1CNc2ccnn2C1)COc1ccccc1	58307296	JWLBVYVCBGYCSR-UONOGXRCSA-N	302.378	0.954	0	40	DCAB	
CN(C)S(=O)(=O)NCC1(N2CCOCC2)CCCCC1	27948565	UBWXZDGFHDUIIE-UHFFFAOYSA-N	305.444	0.418	0	40	DCAB	
CCOC(=O)COc1ccccc1/C=C1\NC(=S)NC1=O	16667263	SNJVQSXBPOZGEW-YFHOEESVSA-N	306.343	0.974	0	40	DCAB	
Nc1nnc(SCC(=O)NC(=O)NC2CCCC2)s1	3513192	LAYODBVDEOYDME-UHFFFAOYSA-N	301.397	0.981	0	40	DCAB	
CC1=C(C(=O)OC(C)C)[C@@]2(O)C(=O)c3ccccc3[C@]2(O)N1	8685734	SPEITRFVNOZBRU-HZPDHXFCSA-N	303.314	0.588	0	40	DCAB	
O=c1onc(-c2ncccn2)n1Cc1cnn(-c2ccccc2)n1	89857657	DYNYQQFOYNPVJZ-UHFFFAOYSA-N	321.300	0.922	0	40	DCAB	
CN(C)c1ncccc1C(=O)N1CCN([C@H]2CCC[C@H]2O)CC1	72269159	WLWSVVMSARVGGI-LSDHHAIUSA-N	318.421	0.819	0	40	DCAB	
O=C(NC[C@H]1CCCC[C@@H]1OCC(F)(F)F)c1n[nH]c(=O)[nH]1	95400291	RLSFGSOWFRWEDJ-SFYZADRCSA-N	322.287	0.966	0	40	DCAB	
CCc1nc([C@H]2CCCN2C(=O)c2ccc(=O)n(C)n2)no1	78881193	ZKKHYFHOIVUWSK-SNVBAGLBSA-N	303.322	0.703	0	40	DCAB	
COC(=O)c1cn(C2CCN(C(=O)[C@@H](C)SC)CC2)nn1	95940070	QSFQFVFSNCFPKO-SECBINFHSA-N	312.395	0.980	0	40	DCAB	
NC(=O)CC1CCN(C(=O)c2cc3c([nH]c2=O)CCC3)CC1	89764846	OGBOLOPZJRIKML-UHFFFAOYSA-N	303.362	0.591	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)N(C)[C@H](C)CS(C)(=O)=O	69872297	WDHMOEHPLVEJHS-SSDOTTSWSA-N	310.397	0.345	0	40	DCAB	
CS(=O)(=O)NCC(=O)NCC1(Sc2ccccc2)CC1	68608054	DXRFEBYCJKBKAL-UHFFFAOYSA-N	314.432	0.977	0	40	DCAB	
CCn1nc(C)c(CCC(=O)N[C@@H]2CCS(=O)(=O)C2)c1C	71195400	BBBIWMFWTVNFOV-GFCCVEGCSA-N	313.423	0.756	0	40	DCAB	
Cn1nc(C(=O)N2CCOCC2)cc1NC(=O)c1ccco1	40745767	FWQHQEIBRHDHND-UHFFFAOYSA-N	304.306	0.738	0	40	DCAB	
O=C(c1nnc2ccccc2n1)N1CCN(c2ncccn2)CC1	46088135	OPGAGBMCLHWZJD-UHFFFAOYSA-N	321.344	0.777	0	40	DCAB	
CO[C@@H](C)CS(=O)(=O)NC(=O)c1cccnc1OC(C)C	225471330	ZNPHICRFBWYMSW-JTQLQIEISA-N	316.379	0.963	0	40	DCAB	
CC(C)(C(=O)O)C1(O)CCN(S(=O)(=O)C2(C)CC2)CC1	570688140	WJBSYPHNPJVPKL-UHFFFAOYSA-N	305.396	0.806	0	40	DCAB	
COc1ccc(CCn2c(N)c(C(=O)O)cnc2=O)cc1OC	222634360	ZWIUQRXDTNXJQI-UHFFFAOYSA-N	319.317	0.784	0	40	DCAB	
Cn1cc(N2C(=O)C[C@@H]3[C@@H]2CCN3C(=O)c2cccn2C)cn1	96055747	HOXBCNNXAZAZCY-GXTWGEPZSA-N	313.361	0.779	0	40	DCAB	
CNC(=O)c1cc2c(nc1N(C)C)CCN(CCOC)CC2	96260324	PJPQBEMGQXUPQN-UHFFFAOYSA-N	306.410	0.554	0	40	DCAB	
CCc1cnc(N2C[C@H]3CN(CCN(C)C)C(=O)[C@H]3C2)nc1	96244956	RFRZWDNKQMCBOU-KGLIPLIRSA-N	303.410	0.495	0	40	DCAB	
O=c1onc(-c2cnccn2)n1Cc1cnn(-c2ccccc2)n1	96402812	XYSFFMHHLQWKGI-UHFFFAOYSA-N	321.300	0.922	0	40	DCAB	
Cc1cc(F)ccc1N1CCC[C@H](NC(=O)Cn2cnnn2)C1	96409332	NOYHHVLRXLWABI-ZDUSSCGKSA-N	318.356	0.906	0	40	DCAB	
Cc1cc(N)cc([C@H]2CN(S(=O)(=O)N(C)C)CCO2)n1	257272040	NAVYWURETKGKFM-GFCCVEGCSA-N	300.384	0.152	0	40	DCAB	
CCOc1ccc(CN2CCN(C(C)=O)C[C@H](C(N)=O)C2)cc1	257250757	JNWXYIXBRHGVIH-OAHLLOKOSA-N	319.405	0.851	0	40	DCAB	
CNC(=O)[C@@H]1CNCCN1C(=O)CCCc1ccc(F)cc1	257337611	YTNVYRCHNLSJQA-AWEZNQCLSA-N	307.369	0.695	0	40	DCAB	
CNc1cc([C@@H]2CCCN2C(=O)Cn2cc(CO)nn2)ccn1	257210087	BTCHPLYCRGZUBV-ZDUSSCGKSA-N	316.365	0.571	0	40	DCAB	
CNc1cncc([C@H]2CCCN2CC(=O)N2CCOCC2)n1	257307039	SWYZKGUSLZQWQL-CYBMUJFWSA-N	305.382	0.514	0	40	DCAB	
CS(=O)(=O)NCC[C@@H]1CN(Cc2ccoc2)Cc2ccnn21	585112937	ZFUFVLIKTYAHHF-CQSZACIVSA-N	324.406	0.972	0	40	DCAB	
CO[C@@]1(CCC(N)=O)CCCN(C(=O)c2ccc(C)nn2)C1	585275920	AYGVIDMJRSBQKE-OAHLLOKOSA-N	306.366	0.672	0	40	DCAB	
Cn1cc(C2=CCCN(S(=O)(=O)CCn3ccnc3)C2)cn1	907362666	YBXPSVBWBGXCPA-UHFFFAOYSA-N	321.406	0.736	0	40	DCAB	
CCc1ncnc(NCc2nnc3n2CCN(C)C3=O)c1F	1548520275	DSGVUCRSCNLLRQ-UHFFFAOYSA-N	305.317	0.467	0	40	DCAB	
COC(=O)N1CCC[C@@H](NC(=O)N[C@H]2CCN(C(C)C)C2)C1	69923793	MFINMSJDDOZXDT-OLZOCXBDSA-N	312.414	0.999	0	40	DCAB	
O=C(NCC1CC1)[C@H]1CCc2c(C(=O)N3CCC3)ncn2C1	2055772353	BEBCQOXBKPGRSW-LBPRGKRZSA-N	302.378	0.818	0	40	DCAB	
CCN(CC(=O)NC)S(=O)(=O)N1CCc2ccccc2C1	40091360	HBKABWCZLMEOSS-UHFFFAOYSA-N	311.407	0.357	0	40	DCAB	
CC(=O)c1ccc(OC[C@H](O)CN2CCN(CCO)CC2)cc1	20347375	IDYSKSGWTDOLFO-MRXNPFEDSA-N	322.405	0.239	0	40	DCAB	aggregator
CNC(=O)c1ccc(CN(C(=O)CNC(=O)OC)C2CC2)cc1	40555377	UFKLTFQLSUOGRO-UHFFFAOYSA-N	319.361	0.893	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H](NC(=O)c2ccnc(C3CC3)n2)C1	69696718	QKZXYIVZESRARK-NSHDSACASA-N	324.406	0.508	0	40	DCAB	
CCONC(=O)CN1C(=O)N[C@@](CC)(c2ccccc2)C1=O	32848292	IFHMNKIZFFSXBM-HNNXBMFYSA-N	305.334	0.911	0	40	DCAB	
CN(C)C(=O)COC[C@@H]1CN([C@H]2CCOC2)Cc2nccn2C1	107776148	OMIBDGUITQHWOH-KBPBESRZSA-N	322.409	0.209	0	40	DCAB	
NC(=O)[C@@H]1CCN(C(=O)NCCOc2ccc3c(c2)OCO3)C1	46942132	WJIRPQBDOGGAKM-SNVBAGLBSA-N	321.333	0.311	0	40	DCAB	
COc1ncccc1NS(=O)(=O)c1ccc(C(N)=O)cc1	47521239	HVTQSHNEFWDMGS-UHFFFAOYSA-N	307.331	0.990	0	40	DCAB	
C[C@@H](C(=O)NC[C@@H](C)N1CCc2ccccc21)S(C)(=O)=O	44952190	SBHIWGXQICCJPH-NEPJUHHUSA-N	310.419	0.987	0	40	DCAB	
O=C(NCCNC(=O)[C@H]1CCCNC1=O)c1ccc(Cl)cc1	2450163	SOCKAZVPAIAPEI-LBPRGKRZSA-N	323.780	0.712	0	40	DCAB	
COC(=O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1	3394441	JTWYPNOWQYYELW-GXSJLCMTSA-N	319.766	0.637	0	40	DCAB	
O=C1CN(C(=O)COc2ccc(Br)cc2)CCN1	8747748	YDBZZRVDAZWGON-UHFFFAOYSA-N	313.151	0.786	0	40	DCAB	
Cc1ccc(C(=O)Cc2cnc3n(C)c(=O)[nH]c(=O)n23)c(C)c1	28527271	BYNREDYSFZVJNZ-UHFFFAOYSA-N	312.329	0.764	0	40	DCAB	
Cc1cc(C)n(C[C@H]2CN(CCCS(C)(=O)=O)CCO2)n1	69351333	NWVMGIPCLOSCOJ-CQSZACIVSA-N	315.439	0.635	0	40	DCAB	
Cn1c(=O)c(SC(=N)N)c(N)n(Cc2ccccc2)c1=O	4452716	ZJGFSRVHQLAXKP-UHFFFAOYSA-N	305.363	0.163	0	40	DCAB	
C[C@@H]1CN(C(=O)CNC(=O)c2ccc3c(c2)OCO3)C[C@@H](C)O1	14139933	XYRCBOSBJFDGBT-GHMZBOCLSA-N	320.345	0.781	0	40	DCAB	
O=C(CN1C(=O)NC2(CCCCCC2)C1=O)NC[C@@H]1CCCO1	6548800	TXSXRRDMFOVCAY-LBPRGKRZSA-N	323.393	0.926	0	40	DCAB	
CCn1ncnc1[C@@H]1CC(=O)Nc2c1c(C)nn2CC(=O)O	65381156	LPAILPBWYPQQDY-MRVPVSSYSA-N	304.310	0.362	0	40	DCAB	
CCOc1ccc(CS(=O)(=O)[C@@H](CC(=O)O)C(=O)O)cc1	4899204	LFPZGFWAGZTOLJ-NSHDSACASA-N	316.331	0.928	0	40	DCAB	
Cc1nc(C)n(C[C@H]2CCCCN2c2ccc3nnnn3n2)n1	69897206	BISNYMYRMIWYIH-GFCCVEGCSA-N	313.369	0.787	0	40	DCAB	
O=C1CN(C(=O)NCCC(=O)NC2CC2)c2ccccc2N1	8739941	MGQXASWWKINGRH-UHFFFAOYSA-N	302.334	0.823	0	40	DCAB	
COC(CNC(=O)CNc1nc(Cl)nc2[nH]cnc12)OC	9050696	IKFULOFBPCQQKP-UHFFFAOYSA-N	314.733	0.153	0	40	DCAB	
CCOc1cccc(C(=O)NCCC(=O)N2CCN(C)CC2)c1	71821548	YXVHRHFWWUIPGT-UHFFFAOYSA-N	319.405	0.979	0	40	DCAB	
Cc1cc(C)n(CCC(=O)N2CCO[C@H](c3nc(C)n[nH]3)C2)n1	76045470	YGYOTZFHBJQCCS-ZDUSSCGKSA-N	318.381	0.917	0	40	DCAB	
CCN1CCO[C@H](CNCc2ccc(OCC(N)=O)cc2)C1	75133661	MKRSGMUTJXTBOM-OAHLLOKOSA-N	307.394	0.361	0	40	DCAB	
CCS(=O)(=O)[C@H]1[C@@H](c2ccc(OC)cc2)C1(CO)CO	218085993	DJAFARYWRFBDME-OLZOCXBDSA-N	300.376	0.567	0	40	DCAB	
CC[C@H](C)[C@@H](NCc1cnc(N2CCOCC2)nc1)C(=O)O	218750682	ZTAFFKYFATZFPY-WCQYABFASA-N	308.382	0.902	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CCN([C@@H](C(=O)O)c2ccccc2F)C1	563284112	RFBPUZXWVMBFOD-BXKDBHETSA-N	316.354	0.575	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCC(c3ccncn3)CC2)c1	72364498	GIGJXOXUFCHKFP-UHFFFAOYSA-N	307.379	0.778	0	40	DCAB	
COCCC(=O)N1CCN([C@H](C)C(=O)N2CCCCC2)CC1	80320544	BLSSOUSOURPNPD-CQSZACIVSA-N	311.426	0.568	0	40	DCAB	
CCN(CC)CCCNC(=O)C(=O)Nc1c(C)nn(C)c1C	40286947	KNWMEDWCZREWIE-UHFFFAOYSA-N	309.414	0.824	0	40	DCAB	
O=C(Nc1cccc(F)c1)[C@@H]1CCC2(CN(C(=O)CCO)C2)O1	96078064	BKZVQIKDCJBNAV-ZDUSSCGKSA-N	322.336	0.907	0	40	DCAB	
Cc1nccc([C@H]2CN(C(=O)CCCn3cncn3)CCO2)n1	257243803	IIQDQYOSQCOSRV-CQSZACIVSA-N	316.365	0.757	0	40	DCAB	
CN1CCO[C@](C)(C(=O)N2CCC(c3ccncn3)CC2)C1	257277810	NZMXYSOMCPGXST-INIZCTEOSA-N	304.394	0.903	0	40	DCAB	
CN1C[C@@H](C(=O)N2CCC(Oc3ccccn3)CC2)CC1=O	90607503	YGBSAZLHRRFPRD-LBPRGKRZSA-N	303.362	0.930	0	40	DCAB	
O=C(NCCc1nnc2ccccn12)N[C@H]1CCCCNC1=O	43882134	NFDVMLPZSZYPBR-NSHDSACASA-N	316.365	0.240	0	40	DCAB	
NC(=O)c1ccc(NC(=O)COn2nnc3ccccc32)cc1	5404254	OFVZROYKGKEPBJ-UHFFFAOYSA-N	311.301	0.598	0	40	DCAB	
NCCN1CCO[C@@H](CC(=O)Nc2cccc(Cl)c2)C1=O	17032386	LWHBHMFEVDDRMH-LBPRGKRZSA-N	311.769	0.855	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CCC3(CC2)CNC(=O)C3)cc1	19557028	NNBUFPBZVQVQIO-UHFFFAOYSA-N	324.402	0.986	0	40	DCAB	
COCC(=O)NCC[C@H]1CCCCN1C(=O)c1cncnc1C	19745850	QQLJQMBOBKAHTC-CYBMUJFWSA-N	320.393	0.932	0	40	DCAB	
Cc1c(S(=O)(=O)N2CC3(CCC3)[C@H]3COC[C@H]32)cnn1C	568847170	NSMMMULRAKSVKA-NWDGAFQWSA-N	311.407	0.918	0	40	DCAB	
CCC[C@H](O)C[C@@H]1C[C@H](O)C=C[C@@H](O)[C@H](O)C(C)(C)C(=O)O1	585660727	SGGHIPLOACRCAZ-MRTXSQPYSA-N	316.394	0.518	0	40	DCAB	biogenic,in-vitro
COCCNC(=O)Cn1nc(C)c2cnn(C(C)(C)C)c2c1=O	36665687	KDNCETHJSLCCGZ-UHFFFAOYSA-N	321.381	0.419	0	40	DCAB	
COCCNC(=O)[C@@]12C[C@H]1CCN2C(=O)CC1CCOCC1	2056224898	DVGCXIVGDPVETQ-CZUORRHYSA-N	310.394	0.557	0	40	DCAB	
O=c1cc(Cc2n[nH]c(=S)n2-c2ccccc2)[nH]c(=O)[nH]1	5905979	NFDNPXXLRTVBRW-UHFFFAOYSA-N	301.331	0.897	0	40	DCAB	
CC(C)NC(=O)[C@H](C)N1CCN(c2ccn3nccc3n2)CC1	2086865434	WUIHVUVBTXMHLD-ZDUSSCGKSA-N	316.409	0.764	0	40	DCAB	
COc1ccccc1CCNC(=O)Cn1nc(C)ccc1=O	44394479	KDHLYZUCNLUNKU-UHFFFAOYSA-N	301.346	0.919	0	40	DCAB	
CS(=O)(=O)NCCNC(=O)c1ccc(Br)cc1	29679687	UAZIFNVTUZJVON-UHFFFAOYSA-N	321.196	0.728	0	40	DCAB	
CN(CC(=O)Nc1ncccn1)S(=O)(=O)c1cccs1	21211215	XAPDIXDCQBHZHR-UHFFFAOYSA-N	312.376	0.797	0	40	DCAB	
CCN(CC)C(=O)COC(=O)c1ccc(OCC(N)=O)cc1	7581084	GPAZWQBGTARBTK-UHFFFAOYSA-N	308.334	0.576	0	40	DCAB	
CSc1ccc(S(=O)(=O)N2CCN(C=O)CC2)cc1	10284487	FYVUROMRFLOSFT-UHFFFAOYSA-N	300.405	0.871	0	40	DCAB	
CCn1c(SCC(=O)NC2CC2)nnc1N1CCOCC1	8249698	RJSLMTAUJSGXTH-UHFFFAOYSA-N	311.411	0.505	0	40	DCAB	
C[C@@H]1COCCN1C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O	33050194	VFUKSUSNHFPGOJ-LLVKDONJSA-N	324.402	0.870	0	40	DCAB	
COC(=O)C1=NN[C@]2(CC(=O)N(c3cccc(Cl)c3)C2=O)C1	535303	JNBPNPAIURBNIL-AWEZNQCLSA-N	321.720	0.864	0	40	DCAB	
C[C@H](C(=O)N1CCN(Cc2ccncc2)CC1)S(C)(=O)=O	44949371	JYHOMMWOFULZGZ-GFCCVEGCSA-N	311.407	0.159	0	40	DCAB	
COc1ccccc1N1CCN(C(=O)CCNC(C)=O)CC1	3349143	YDIYYVJPCADVPF-UHFFFAOYSA-N	305.378	0.870	0	40	DCAB	
C[C@@H](c1cccs1)N(C)C(=O)CN1CCN(CCO)CC1	69772118	TYFFQFRVRPNLSW-ZDUSSCGKSA-N	311.451	0.877	0	40	DCAB	
Cc1cc(NC(=O)CN[C@H]2CCCN(c3cccnn3)C2)on1	69738763	FSPLXQBXCHVJMY-LBPRGKRZSA-N	316.365	0.970	0	40	DCAB	
CC[C@H](O)CN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1	69842524	HWOOLXRSFWNCPR-ZDUSSCGKSA-N	306.362	0.944	0	40	DCAB	
CN(C)CCNC(=O)C(=O)Nc1ccccc1C(=O)NC1CC1	408707755	DPGKCTBRTXYWLV-UHFFFAOYSA-N	318.377	0.195	0	40	DCAB	
CC(=O)c1cccc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)c1	5329132	JMKCWWRXZJBVHQ-UHFFFAOYSA-N	309.303	0.067	0	40	DCAB	
O=C(NC(=O)c1ccc(F)cc1)O[C@H]1CCS(=O)(=O)C1	4580462	SFPCQYGJEWGKNB-JTQLQIEISA-N	301.295	0.879	0	40	DCAB	
CC(=O)N[C@@H]1CCCN(C(=O)NCCNc2cnccn2)C1	65621946	VHPKMUSGKTUVOW-GFCCVEGCSA-N	306.370	0.199	0	40	DCAB	
CCc1ccccc1OCC(=O)N[C@@H](CC(=O)OC)C(=O)OC	72245335	CKTKXYQQBHESQE-LBPRGKRZSA-N	323.345	0.849	0	40	DCAB	
CN(C)c1nc(N)nc(CN2CCC[C@@H]2[C@H](O)C(F)(F)F)n1	97013143	JULNLXXPQISSIH-APPZFPTMSA-N	320.319	0.407	0	40	DCAB	
CN(C[C@H]1CN(Cc2nccn2C)CCO1)c1cccnn1	84331628	IMSRAHUILZEXJB-ZDUSSCGKSA-N	302.382	0.547	0	40	DCAB	
COc1ccc(OC)c([C@H](O)CNC(=O)NCc2cc[nH]n2)c1	89432538	ZSLAURBMKZAXRU-CYBMUJFWSA-N	320.349	0.960	0	40	DCAB	
Cc1cc(C)n2nc(C(=O)N3CCO[C@@](C)(C(N)=O)C3)cc2n1	72379645	JAHQSTOIDXHLFN-OAHLLOKOSA-N	317.349	0.063	0	40	DCAB	
COc1ccccc1NC(=O)CNCCCN1CCOCC1	35311504	MTHUYSUZWXYPRG-UHFFFAOYSA-N	307.394	0.946	0	40	DCAB	
COc1cc(NC(=S)NCCCN2CCOCC2)ncn1	225183685	KGKRRKJFSRFFOD-UHFFFAOYSA-N	311.411	0.494	0	40	DCAB	
O=C(NCCn1cnc2ccsc2c1=O)c1ccc(=O)[nH]c1	225776264	RZRHSAMUJDWXDO-UHFFFAOYSA-N	316.342	0.576	0	40	DCAB	
COCCNC(=O)[C@@H]1CN(c2ncccn2)Cc2ccnn2C1	96188801	SFVKOOYQNWDLIT-GFCCVEGCSA-N	316.365	0.072	0	40	DCAB	
CCOC(=O)Cc1nc(Cc2nc(-c3ccccn3)n[nH]2)n[nH]1	95532242	LUZDNJDYQSQZNM-UHFFFAOYSA-N	313.321	0.681	0	40	DCAB	
CC(=O)N1CC[C@@H]2O[C@@H](COCC(=O)N3CCCC3)CC[C@@H]21	96186725	UMLULQWIJUIQJY-ILXRZTDVSA-N	310.394	0.794	0	40	DCAB	
O=C([C@@H]1C[C@@H]2CCN(C3CCOCC3)C[C@@H]2O1)N1CCOCC1	96041001	TWUXQYQAPAIYGP-BPUTZDHNSA-N	324.421	0.504	0	40	DCAB	
CCS(=O)(=O)C[C@]1(c2ccc(OC)cc2)OC[C@H](CO)O1	96531902	KVKPSOMWLXDPKI-KBPBESRZSA-N	316.375	0.690	0	40	DCAB	
COCCn1nc2n(c1=O)CCN(Cc1ccccc1F)C2=O	98213056	GIRSDOIYSGKBEQ-UHFFFAOYSA-N	320.324	0.486	0	40	DCAB	
CCN1CCN(C(=O)c2cc(NC(=O)C(C)C)n(C)n2)CC1	96817323	NTKLHKDFJSXXLG-UHFFFAOYSA-N	307.398	0.792	0	40	DCAB	
O=C(Cn1c(=O)oc2ccccc21)N1CC[C@H](c2ncon2)C1	253472679	OLMNSNHXNSBGEK-JTQLQIEISA-N	314.301	0.994	0	40	DCAB	
CN(C(=O)CCc1ccnn1C)[C@@H]1CC[C@@H](n2ccnc2)[C@@H]1O	257335192	YJAJBXKEYKCVCT-IIAWOOMASA-N	317.393	0.772	0	40	DCAB	
COC(=O)CCc1ccc(NC(=O)NCc2nc(N)n[nH]2)cc1	585141316	SOWPQNCAHNIBHM-UHFFFAOYSA-N	318.337	0.814	0	40	DCAB	
CC1(C)C[C@]2(CCCN2C(=O)c2ncccn2)[C@H](CC(N)=O)O1	585287938	ITPRAKOQMDHWKI-MEDUHNTESA-N	318.377	0.894	0	40	DCAB	
CCn1cc2c(n1)[C@@H](COC)CN(C(=O)[C@@H]1[C@H]3COC[C@H]31)C2	585111056	XWJNJHUWTZRQJI-MQYQWHSLSA-N	305.378	0.868	0	40	DCAB	
CNC(=O)C1CCN(C(=O)c2cnn(-c3ccccc3)n2)CC1	44892015	JVULHKVVGPPXGS-UHFFFAOYSA-N	313.361	0.866	0	40	DCAB	
O=C1CC[C@@H](C(=O)NCc2ccc(N3CCCC3)nc2)CN1	48125246	ZUAABILQZDJROR-CYBMUJFWSA-N	302.378	0.824	0	40	DCAB	
CC[C@@H](N[C@@H]1CCc2ncnn2C1)C(=O)Nc1cc(C)on1	69592228	OMQRWWYFBRDUAB-GHMZBOCLSA-N	304.354	0.896	0	40	DCAB	
CC1(C)O[C@@H]2[C@H](O[C@@H](CO)[C@H]2N2C(=O)c3ccccc3C2=O)O1	5119197	JGBVCIZIHVLUHU-OZTPJHRESA-N	319.313	0.520	0	40	DCAB	
COC(=O)[C@@]1(C)N[C@H](c2ccccc2C)[C@H]2C(=O)N(C)C(=O)[C@H]21	19236977	VRNUMPUGSANNOM-JRATXPSKSA-N	316.357	0.802	0	40	DCAB	
O=C1NC(=O)[C@]2(CCN(c3ncnc4cc(F)ccc34)C2)N1	1888866884	PVIZYGGNZNWSJX-CQSZACIVSA-N	301.281	0.557	0	40	DCAB	
C[C@H](Cn1cccn1)NC(=O)c1ccc(N2CCOCC2)nc1	31398506	GRJWOQDXMFLBFE-CYBMUJFWSA-N	315.377	0.933	0	40	DCAB	
CCCn1nccc1C(=O)N1CC[C@@]2(COCC(=O)N(C)C2)C1	2037985617	PUSRASSVGUWNBB-INIZCTEOSA-N	320.393	0.614	0	40	DCAB	
Cc1cc(C(=O)N2CC[C@H]3C[C@@]32C(=O)N2CCCC2)n(C)n1	2056225443	WTUSFNSSLMAARU-LRDDRELGSA-N	302.378	0.956	0	40	DCAB	
CC(C)CNC(=O)[C@H]1C[C@H]2CN(C(=O)C3CC(O)C3)C[C@H]1O2	1565553556	DDBSGQKHKLIHNP-DMTXQYTPSA-N	310.394	0.145	0	40	DCAB	
Cc1cncc(CN2CCO[C@@]3(CO[C@@H](C(=O)N(C)C)C3)C2)n1	1565541953	YXMODEWDKILQMC-GDBMZVCRSA-N	320.393	0.233	0	40	DCAB	
NS(=O)(=O)c1ccc(-c2ccc(-n3cnnn3)cc2)cc1	111313	IKVBDAAFFOXWKG-UHFFFAOYSA-N	301.331	0.977	0	40	DCAB	
O=C(Nc1nncs1)[C@@H]1CC(=O)N(Cc2ccccn2)C1	31273316	QTLQBIJZEYAQOW-SECBINFHSA-N	303.347	0.920	0	40	DCAB	
COc1ncccc1C(=O)N1CCC(NS(C)(=O)=O)CC1	40496228	ZUNRRPVMRHYWEE-UHFFFAOYSA-N	313.379	0.244	0	40	DCAB	
C[C@H](NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1)C(=O)NC1CC1	32090844	JKMHLJZEWPQVCP-NWDGAFQWSA-N	315.373	0.823	0	40	DCAB	
CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(=O)[nH]n2)CC1	21038273	KYIZJYZDGXFPPT-UHFFFAOYSA-N	308.338	0.463	0	40	DCAB	
CCc1ccc(-n2nc(CO)c(C(=O)N[C@@H](CC)CO)n2)cc1	21173196	CXOAIGZKMPZZEC-LBPRGKRZSA-N	318.377	0.823	0	40	DCAB	
COc1ccc(NC(=O)CN(C)[C@H]2CCS(=O)(=O)C2)cc1	6552269	FWHWCHMXJOIVJJ-LBPRGKRZSA-N	312.391	0.753	0	40	DCAB	
Cn1c(=O)c2c(ncn2CC(=O)C2CCCCC2)n(C)c1=O	21395444	UWTDECOJYZKBHV-UHFFFAOYSA-N	304.350	0.583	0	40	DCAB	
CC[C@@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)Oc1ccccc1	10039855	PQVCILAARQCCHF-PWSUYJOCSA-N	307.350	0.934	0	40	DCAB	
Cn1cnnc1SCC(=O)N[C@@H](Cc1ccccc1)C(=O)O	7786610	IGUHZGFALXMFMP-NSHDSACASA-N	320.374	0.719	0	40	DCAB	
CC(C)OC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(C[C@@H]4CCCO4)C(=O)[C@H]13)O2	100634653	ODFODHMLWHLQBT-JEJJNBGPSA-N	321.373	0.899	0	40	DCAB	
COCC12[C@@H]3[C@H]4C([C@H]5[C@@H]1[C@@H]5[C@@H]43)n1c(=O)n(-c3ccccc3)c(=O)n12	104283277	TXKPJHYIMZUSAU-AUTMVDBOSA-N	323.352	0.449	0	40	DCAB	
CC(C)Cn1nccc1NC(=O)NCC1(C(N)=O)CCOCC1	47379548	XAJKWJWKXXUIJE-UHFFFAOYSA-N	323.397	0.943	0	40	DCAB	
CNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)[C@@H]2CCO[C@H]12	108524852	FCJAQPVWQOESPT-YNEHKIRRSA-N	310.375	0.211	0	40	DCAB	
O=C(CNC(=O)CNC(=O)c1ccco1)NCc1ccccc1	7916369	WSEFFHWKNVIAJN-UHFFFAOYSA-N	315.329	0.442	0	40	DCAB	
NC(=O)C1CCN(C(=O)Cn2c(=O)oc3ccccc32)CC1	26534943	TUQZJGFJEFIGRK-UHFFFAOYSA-N	303.318	0.318	0	40	DCAB	
O=C(c1cnc2sccn2c1=O)N1CCN2CCC[C@H]2C1	28232883	ITDDXYYHEOOJKR-JTQLQIEISA-N	304.375	0.676	0	40	DCAB	
CCCNC(=O)[C@H](C)N1CCC(NC(=O)c2cnn(C)c2)CC1	47951974	NSAUEUZHWHLVCY-LBPRGKRZSA-N	321.425	0.529	0	40	DCAB	
C[C@H](Cc1ccco1)NC(=O)NC1CCN(CC(N)=O)CC1	44914886	KDSDHETZBRTGDL-LLVKDONJSA-N	308.382	0.460	0	40	DCAB	
CC(C)CNC(=O)COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O	13137442	LPJVIYZOTADVHY-RYUDHWBXSA-N	324.377	0.477	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2CCN([C@H]3CCOC3=O)CC2)cc1	16978643	WDFMCPCHQLKHFL-AWEZNQCLSA-N	324.402	0.617	0	40	DCAB	
COCCN1CCC[C@H]1CNS(=O)(=O)c1c(C)noc1C	65493783	JVTJSAVWSYKFPE-LBPRGKRZSA-N	317.411	0.681	0	40	DCAB	
CCCn1c(N)c(C(=O)CN2CCC[C@@H](C)C2)c(=O)[nH]c1=O	14095148	NJABIBPSKYSSED-SNVBAGLBSA-N	308.382	0.443	0	40	DCAB	
CCCNC(=O)CN(C)CC(=O)NCc1ccc(OC)cc1	6650721	YYKNGOMEDLIBIS-UHFFFAOYSA-N	307.394	0.769	0	40	DCAB	
Cn1c(=O)c2c(nc(Cl)n2CC(=O)C(C)(C)C)n(C)c1=O	6637103	LVXAXGRYIYKHSP-UHFFFAOYSA-N	312.757	0.702	0	40	DCAB	
CN(C)S(=O)(=O)CCCN1CCC[C@H](Cn2cncn2)C1	69814071	RIADGQZZGDRQSU-ZDUSSCGKSA-N	315.443	0.272	0	40	DCAB	
Cc1cnn(C[C@H]2CCCN2C[C@H](O)CN2CCOCC2)c1	69950463	WIKZCLBNBZWWCH-HZPDHXFCSA-N	308.426	0.349	0	40	DCAB	
CC[C@@H](O)CN1CCN(C(=O)c2cccc3c2OCO3)CC1	69951669	HBIOGBJNBHJUSG-GFCCVEGCSA-N	306.362	0.944	0	40	DCAB	
CCO[C@@H](C)C(=O)NCC(CNC(=O)[C@H](C)OCC)OC	96010622	MRJCXINXHLDZDA-QWRGUYRKSA-N	304.387	0.084	0	40	DCAB	
CN(C)CCCNC(=O)COc1ccc(-c2nnn(C)n2)cc1	96232296	LGNOLJRWNKEJTM-UHFFFAOYSA-N	318.381	0.324	0	40	DCAB	
O=C(Cn1nnn(-c2ccccc2)c1=O)NCc1ccccc1	9481212	MWKLBZKYPRBWNZ-UHFFFAOYSA-N	309.329	0.745	0	40	DCAB	
CC(=O)N1CCN(C(=O)NC[C@H](c2ccco2)N(C)C)CC1	89954494	BTKHSJKPSPBRDQ-CYBMUJFWSA-N	308.382	0.756	0	40	DCAB	
NC(=O)C1CCN(C(=O)Cn2nnnc2C2CCCC2)CC1	71819413	LDNBFBQHQGQOPT-UHFFFAOYSA-N	306.370	0.055	0	40	DCAB	
Cc1ccc(/C=C/C(=O)NCC(C)(C)NS(C)(=O)=O)cn1	95993647	OPTMEPCZCJJZPS-BQYQJAHWSA-N	311.407	0.847	0	40	DCAB	
CN1CCO[C@@H](CNCC(=O)N2CCC(c3ccccc3)=N2)C1	75133331	PQIGXHAUOGJNSE-HNNXBMFYSA-N	316.405	0.543	0	40	DCAB	
C[C@H](C(=O)N1CCCC1)N1CCC(N2CCN(C)C2=O)CC1	75132944	JJUMLBRWFDRNDU-CYBMUJFWSA-N	308.426	0.829	0	40	DCAB	
Cc1c2ncn(CC(=O)NCc3ccco3)c(=O)c2nn1C	32647319	LYWGEMIVYRNKKX-UHFFFAOYSA-N	301.306	0.348	0	40	DCAB	
Cc1nc([C@@H]2CCCN(S(=O)(=O)c3cn(C)cn3)C2)no1	72364510	ZBROUOKKUSYJNK-SNVBAGLBSA-N	311.367	0.680	0	40	DCAB	
CNC(=O)CCc1cc([C@H]2CCCN2C(=O)CO)nc(C)n1	72366616	OOUDXDSGLNRMRY-CYBMUJFWSA-N	306.366	0.119	0	40	DCAB	
CC1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)N(C)C)C2)CC1	44849187	HDNIWTNJYRUVOV-ZDUSSCGKSA-N	317.455	0.763	0	40	DCAB	
CN(C)C(=O)CN1C[C@H]2CN(Cc3cccc(F)c3)C(=O)[C@H]2C1	96245302	DVBDOXLHUHSQFB-ZFWWWQNUSA-N	319.380	0.804	0	40	DCAB	
Cc1cccc(C(=O)N2CC[C@@H](O)[C@@H]2Cc2cnn(C)c2)n1	96061623	FWZHNCZPXXDFDK-LSDHHAIUSA-N	300.362	0.942	0	40	DCAB	
Cn1cc(CN2CCc3nnc(Cn4cccc4)n3CC2)cn1	96259875	RJLCBBKGTYFBDI-UHFFFAOYSA-N	311.393	0.920	0	40	DCAB	
COCCCNC(=O)COc1ccc(-c2nnn(C)n2)cc1	96223941	WSAOINYZALNHTH-UHFFFAOYSA-N	305.338	0.409	0	40	DCAB	
CN(C)C(=O)CO[C@@H]1CCOC2(C1)CN(Cc1ccncc1)C2	247957852	DGZSDVBLCAPLBG-OAHLLOKOSA-N	319.405	0.920	0	40	DCAB	
Cc1cc2ncc(CN(C)C)c([C@@H]3CN(CCO)CCO3)n2n1	257208973	BOIWFIWFVOQUOI-AWEZNQCLSA-N	319.409	0.465	0	40	DCAB	
CNC(=O)[C@@]1(C)CN(C(=O)c2cnc(C3CC3)nc2)CCO1	257257725	KQVZJOKSGZWQLU-OAHLLOKOSA-N	304.350	0.331	0	40	DCAB	
CC(=O)N1CC[C@H]2[C@H](C1)C[C@](C)(CO)N2C(=O)c1ncccn1	257299774	RRNVSLPYKPDAHQ-HEHGZKQESA-N	318.377	0.311	0	40	DCAB	
Cc1noc(C)c1CC(=O)N1CC[C@@H]2OCC(=O)N(C)[C@H]2CC1	257317400	VJOYNMNCGHOJAU-KBPBESRZSA-N	321.377	0.682	0	40	DCAB	
C[C@]1(C(=O)N2CCOCC2)CN(Cc2cncs2)CCO1	257302479	SDBRYSXKJRUWGD-CQSZACIVSA-N	311.407	0.593	0	40	DCAB	
CCCC(=O)N1C[C@H]2OC[C@H](CNC(=O)c3cnccn3)[C@H]2C1	575403029	FQRWNDTWJYZCME-OUCADQQQSA-N	318.377	0.480	0	40	DCAB	
COCCNC(=O)[C@H]1CN(C(=O)CC(C)C)Cc2cncn21	585095882	RXHKVLJBLBMOPX-CYBMUJFWSA-N	308.382	0.575	0	40	DCAB	
Cn1ncc2c(N3CCO[C@@H](C(=O)N4CCCC4)C3)ncnc21	1889119452	LZOPEOFJCSCGLR-GFCCVEGCSA-N	316.365	0.191	0	40	DCAB	
Cc1cc(NC(=O)NC2CCN(S(C)(=O)=O)CC2)no1	22870117	BJHKZVXSASLNNU-UHFFFAOYSA-N	302.356	0.529	0	40	DCAB	
CNC(=O)[C@H]1CCCN1S(=O)(=O)c1cccc(C(=O)O)c1	37838920	ATPJHOMOFFLYRM-LLVKDONJSA-N	312.347	0.284	0	40	DCAB	
CN(c1ncc(Cl)cn1)C1CN(c2ccc3nncn3n2)C1	585592860	VYEXPUNAOSLHMH-UHFFFAOYSA-N	316.756	0.893	0	40	DCAB	
COc1ccc(S(=O)(=O)N[C@H]2CCCCNC2=O)cc1F	40527158	DBJOIKNSKBZYCD-NSHDSACASA-N	316.354	0.781	0	40	DCAB	
COC(=O)c1cc(NS(=O)(=O)N(C)C)cc(C(=O)OC)c1	1764015	HGUMBKYQCJLMQV-UHFFFAOYSA-N	316.335	0.478	0	40	DCAB	
CC1(C)O[C@@H]2[C@H](O[C@@H]([C@H](O)COC(=O)c3ccccc3)[C@H]2O)O1	4530824	YZTNJMSUDMOQJM-DGMCESFYSA-N	324.329	0.442	0	40	DCAB	
Cn1ncc2c(N3CCN(C(=O)[C@@H]4CCCO4)CC3)ncnc21	21132574	YPZQMDULMRAUCV-LBPRGKRZSA-N	316.365	0.191	0	40	DCAB	
C[C@@H](O)CN1CCC(CN(C)CCCS(C)(=O)=O)CC1	69663283	QUGJGOKMWGUXSY-CYBMUJFWSA-N	306.472	0.446	0	40	DCAB	
OC[C@@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O	8584450	XHSQDZXAVJRBMX-IRCOFANPSA-N	319.144	0.955	0	40	DCAB	
Cc1nn(C)c2ncc(S(=O)(=O)N[C@@H]3CN(C)C[C@@H]3C)cc12	76058290	HFKPYLKSIKNOMF-TVQRCGJNSA-N	323.422	0.505	0	40	DCAB	
CCN(CC(C)(C)O)C(=O)[C@@H]1CCCN(S(C)(=O)=O)C1	76093350	AAWLQNJWEYZKGN-LLVKDONJSA-N	306.428	0.277	0	40	DCAB	
Cc1cc(C(=O)N2CCO[C@@H](C)C2)cc(S(N)(=O)=O)c1C	54133590	OTBBLCVMDXYGLE-JTQLQIEISA-N	312.391	0.812	0	40	DCAB	
C[C@@H](NC(=O)CCN1CCSC1=O)c1nnc2n1CCC2	42536388	VGUNFSXIYKEZIJ-SECBINFHSA-N	309.395	0.960	0	40	DCAB	
O=C(CN1CCCCCC1=O)N1CCN(C[C@H]2CCCO2)CC1	23584419	GMWYVTQLWJXFPH-OAHLLOKOSA-N	323.437	0.712	0	40	DCAB	
CCOc1ccc(CCNC(=O)Cn2cnnn2)cc1OCC	42669908	DTBQCIYLIVKSMX-UHFFFAOYSA-N	319.365	0.829	0	40	DCAB	
O=c1c2cnc(-n3ccnc3)nc2nc(O)n1Cc1ccco1	57352008	NHPIJZQKYODHJW-UHFFFAOYSA-N	310.273	0.719	0	40	DCAB	
O=C(NC[C@@H]1CCS(=O)(=O)C1)c1cc2ccccc2[nH]c1=O	44908020	IBCBGVKJNMLZHZ-JTQLQIEISA-N	320.370	0.693	0	40	DCAB	
O=C(Cc1ccccc1C(=O)O)NCCNc1ncccn1	44980440	CVXNYQBOXVNIDE-UHFFFAOYSA-N	300.318	0.946	0	40	DCAB	
O=C(NC[C@@H]1CCS(=O)(=O)C1)c1cc(Br)c[nH]1	37982154	HENGHNDKFOTKIT-ZETCQYMHSA-N	321.196	0.942	0	40	DCAB	
C[C@H](CCc1ccccc1)NC(=O)Cn1ccc(=O)[nH]c1=O	12925355	IAXQHNIWEAUEAY-GFCCVEGCSA-N	301.346	0.674	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1cncn1-c1ccc(F)cc1	17636906	AGOQQWRVVDVTHR-NSHDSACASA-N	323.349	0.928	0	40	DCAB	
COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@H]1C(=O)O	4044667	NHKYSERBWAEUMK-ISVAXAHUSA-N	321.285	0.948	0	40	DCAB	biogenic
O=C(Nc1nccs1)[C@@H]1CC(=O)N(CCN2CCOCC2)C1	64022065	LDQSDQXRGKVYMQ-LLVKDONJSA-N	324.406	0.262	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H]1C(=O)Nc1ccc(C(N)=O)cc1	14254779	PPYUUNHLOPFVSP-LLVKDONJSA-N	311.363	0.148	0	40	DCAB	
COc1ccc(OC)c(NC(=O)C(=O)NCCCCCO)c1	170355242	FOFCUJKCBBHKNI-UHFFFAOYSA-N	310.350	0.921	0	40	DCAB	
CN(C)C(=O)[C@@H]1CSCN1C(=O)CCOCC(F)(F)F	66649671	GLNWHYXGBSDIGV-QMMMGPOBSA-N	314.329	0.945	0	40	DCAB	
Cn1c(=O)c2c(ncn2CC(=O)OC2CCCCC2)n(C)c1=O	8725652	KRUCAFSBKSXIBW-UHFFFAOYSA-N	320.349	0.310	0	40	DCAB	
CN(C)C(=O)CSc1nnnn1-c1ccc(C(=O)O)cc1	19853112	BPKUXPIIJIIFFK-UHFFFAOYSA-N	307.335	0.541	0	40	DCAB	
Cn1ccc(C(=O)N2CCN(C[C@@H](O)C(C)(C)C)CC2)cc1=O	71864319	FUCPYXASKFCIDA-CQSZACIVSA-N	321.421	0.550	0	40	DCAB	
NC(=O)COc1cccc(CN[C@H]2CCc3ncnn3C2)c1	71871758	OCEDIYKFGNHQBO-LBPRGKRZSA-N	301.350	0.247	0	40	DCAB	
COCCOCCC(=O)NC1CN(C(=O)OC(C)(C)C)C1	71911395	NTTXBOXDLSILRP-UHFFFAOYSA-N	302.371	0.775	0	40	DCAB	
COc1cccc(CNC(=O)Cn2nc3n(c2=O)CCCC3)c1	98211246	ZFYQAWLHIONRGU-UHFFFAOYSA-N	316.361	0.706	0	40	DCAB	
O=C(O)[C@H](CNS(=O)(=O)c1ccco1)Cc1cccnc1	515027345	OQSNEOZGYDJXGA-NSHDSACASA-N	310.331	0.896	0	40	DCAB	
O=CN1CCN(C(=O)C(=O)Nc2cccc3[nH]ccc23)CC1	36360929	BILKDEGFCIUJIA-UHFFFAOYSA-N	300.318	0.407	0	40	DCAB	
CCOC(=O)C1=CC[C@@H]2C[C@H](C(=O)OCC)N(C(C)=O)[C@H]2O1	3846735	UCXHIPIJAPEYSV-WZRBSPASSA-N	311.334	0.980	0	40	DCAB	biogenic
Cc1cn2c(n1)CC[C@@H](NC(=O)CCn1ccccc1=O)C2	72278996	LTUAYRPEMZNXHI-CYBMUJFWSA-N	300.362	0.875	0	40	DCAB	
COc1ccnc(CNC(=O)N2CC[C@]3(CCN(C)C3)C2)n1	566142393	BRXLVLAXYRUIQC-HNNXBMFYSA-N	305.382	0.722	0	40	DCAB	
Nc1nc2c(s1)CN(C(=O)[C@H]1CC3(CCNCC3)CN1)CC2	72144082	LVUOFOGXRBZNKN-LLVKDONJSA-N	321.450	0.342	0	40	DCAB	
Cn1c(=O)c2c(nc(N)n2Cc2cccc(Cl)c2)n(C)c1=O	72226885	MECGONLMLGPYJJ-UHFFFAOYSA-N	319.752	0.718	0	40	DCAB	
O=C(CCn1ncc2ccccc21)NCC(=O)N1CCOCC1	40768983	JBBPLXPWLTXHDG-UHFFFAOYSA-N	316.361	0.401	0	40	DCAB	
NC(=O)c1cnc(C[C@H]2COCCN(c3ncccn3)C2)cn1	72381105	QYMDDHDFBRCGAB-LLVKDONJSA-N	314.349	0.061	0	40	DCAB	
O=C(C[C@@H]1CC(=O)Oc2ccccc21)NCCN1CCOCC1	95473080	AGLQIDHTKFBKBA-CYBMUJFWSA-N	318.373	0.918	0	40	DCAB	
COCC(=O)N1CC[C@@]2(COCc3cnc(N(C)C)nc32)C1	96244043	UPWHYBWONCDJDQ-HNNXBMFYSA-N	306.366	0.189	0	40	DCAB	
Cc1ccc(NC[C@H]2CO[C@]3(COCCN(CCO)C3)C2)nn1	96240691	SDAJCNAJIIEZFT-GOEBONIOSA-N	322.409	0.297	0	40	DCAB	
CN(C)CCN1CCO[C@H]2CCN(C(=O)c3ccno3)CC[C@@H]21	96249265	IVOXIOCCSWNOSU-KBPBESRZSA-N	322.409	0.542	0	40	DCAB	
CNC(=O)CO[C@@H]1CO[C@@]2(CCN(Cc3ccccn3)C2)C1	96072287	DWAMMAXUTMHNIJ-HOCLYGCPSA-N	305.378	0.578	0	40	DCAB	
CS(=O)(=O)NC[C@H]1CN(Cc2ccoc2)Cc2cncn21	247502526	FXYSEJLJLCSZIP-ZDUSSCGKSA-N	310.379	0.582	0	40	DCAB	
Cc1noc(C)c1C(=O)NC[C@@]1(O)CCN(c2cnccn2)C1	257250023	JKRWLLMWESDJPK-HNNXBMFYSA-N	317.349	0.453	0	40	DCAB	
Cc1cccc(N(C)CCC(=O)N2CCN(C)[C@@H](C(N)=O)C2)c1	257313991	UUYCLNJYUCVGCM-OAHLLOKOSA-N	318.421	0.449	0	40	DCAB	
Cn1ccnc1CNC(=O)C1CCN(c2cccnn2)CC1	257200358	ACYNWXLORDLLHX-UHFFFAOYSA-N	300.366	0.743	0	40	DCAB	
CN(C)[C@H]1CC2(CCN(C(=O)c3cc[nH]n3)CC2)OC[C@]1(C)O	257250555	JMZNNUGUTWBKQC-ZFWWWQNUSA-N	322.409	0.486	0	40	DCAB	
O=C(NCc1cn2c(n1)CCCC2)N[C@H]1CCc2ncnn2C1	264913294	QHSSJTQBYDXMIA-NSHDSACASA-N	315.381	0.625	0	40	DCAB	
Cn1ncc2c1CCC[C@@H]2NC(=O)N1CCC(C(N)=O)CC1	42948885	DFBUVNAROPCJOA-LBPRGKRZSA-N	305.382	0.704	0	40	DCAB	
O=C(CN1CCO[C@@H](Cn2cccn2)C1)Nc1nncs1	69491930	WLVIPJUWIUMRNU-SNVBAGLBSA-N	308.367	0.074	0	40	DCAB	
CCc1nc2n(n1)C[C@H](NCC(=O)NCc1ccco1)CC2	69621327	JMYWHCLYEBTKFC-LLVKDONJSA-N	303.366	0.654	0	40	DCAB	
O=C(CN1C(=O)CCC1=O)N1CCO[C@H](Cc2ccccc2)C1	85473040	BYSHLDZQRUDYMF-CQSZACIVSA-N	316.357	0.606	0	40	DCAB	
O=C(CNC(=O)c1ccccc1F)NCCCN1CCCC1=O	12855661	WTIYKUJNIGIDDU-UHFFFAOYSA-N	321.352	0.684	0	40	DCAB	
C[C@H]1CCC[C@@H](Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)C1	13284797	IIVPOHXPTVEOOE-VHSXEESVSA-N	306.366	0.928	0	40	DCAB	
Cc1cc(N2CCN(S(=O)(=O)C(C)C)CC2)n2ncnc2n1	2086939579	VSWCRGNAFCOGKQ-UHFFFAOYSA-N	324.410	0.293	0	40	DCAB	
CNC(=O)[C@]1(n2cccn2)CCCN(Cc2cc(C)on2)C1	2055772321	WMODCCVXKMVENS-HNNXBMFYSA-N	303.366	0.917	0	40	DCAB	
CCOC(=O)c1nnn(-c2nc(OC)nc(N(C)C)n2)c1C	56326	AYPLGAUMOMJGIU-UHFFFAOYSA-N	307.314	0.012	0	40	DCAB	
COCCCn1c(SCC(=O)NC2CCCC2)n[nH]c1=O	7348512	DRVICEOXOXYYOH-UHFFFAOYSA-N	314.411	0.759	0	40	DCAB	
COC(=O)c1ccc(C(=O)NCC(=O)Nc2cn[nH]c2)cc1	51414384	SORQPZVKZZUFKT-UHFFFAOYSA-N	302.290	0.565	0	40	DCAB	
C[C@@H](CNC(=O)Cn1ccc(C(F)(F)F)n1)N1CCOCC1	46269344	GVUPSUSJDCNIIZ-JTQLQIEISA-N	320.315	0.739	0	40	DCAB	
Cc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)c(C)c1	7308431	NWZMLEIRDQGIQR-NSHDSACASA-N	303.405	0.769	0	40	DCAB	
O=c1c2cnn(-c3ccccc3)c2ncn1CCn1cncn1	89857556	LVMQFEURZZMQAG-UHFFFAOYSA-N	307.317	0.874	0	40	DCAB	
CCN(CC)S(=O)(=O)N(C)CC(=O)NCc1ccco1	32876599	GMPVGHVQBMGHTM-UHFFFAOYSA-N	303.384	0.414	0	40	DCAB	
CC(=O)Nc1nc(C(=O)N[C@H](C)CN2CCOCC2)cs1	46890123	PAEYYZQNIVLYAT-SECBINFHSA-N	312.395	0.552	0	40	DCAB	
C[C@@H]1CCCC[C@@H]1NC(=O)C(=O)NCCCN1CCOCC1	170369946	ZQRQCQUEUBTEIZ-KGLIPLIRSA-N	311.426	0.520	0	40	DCAB	
CCCS(=O)(=O)CC(=O)N[C@H]1CCCc2[nH]c(=O)ccc21	55189750	KEPGQNMQTXLIOF-LBPRGKRZSA-N	312.391	0.693	0	40	DCAB	
CN(C)C[C@@H]1CN(C[C@@H](O)COCc2ccccc2)CCO1	106785882	YUKYWKABRJISOK-IAGOWNOFSA-N	308.422	0.827	0	40	DCAB	
Cc1cc2cc(NC(=O)Cn3ccc(=O)n(C)c3=O)ccc2[nH]1	25129528	MTBCOAONWGOUPN-UHFFFAOYSA-N	312.329	0.975	0	40	DCAB	
C[C@@H]1CN(C(=O)C[C@@H]2NC(=O)NC2=O)C[C@H](c2ccccc2)O1	106864575	LSMAAKRNNQUPOS-KGYLQXTDSA-N	317.345	0.573	0	40	DCAB	
COc1ccc(OC)c([C@H](O)CN2CCO[C@H](CN(C)C)C2)c1	106908534	SRNZWVTUUUPJRX-GDBMZVCRSA-N	324.421	1.000	0	40	DCAB	
CC[C@@H](C)NC(=O)CCNC(=O)c1ccc(-n2cnnn2)cc1	58210247	XMFUMHIMFXDQCB-LLVKDONJSA-N	316.365	0.697	0	40	DCAB	
CCN1C(=O)N/C(=C/c2ccc(OCC(N)=O)c(OC)c2)C1=O	409250035	PJCRYPQPGFZTJG-UXBLZVDNSA-N	319.317	0.472	0	40	DCAB	
Cc1c(CC(=O)NCCC(=O)O)c(=O)oc2cc(O)ccc12	4062863	ZNZRQBVPDCCSNZ-UHFFFAOYSA-N	305.286	0.940	0	40	DCAB	biogenic
COCCCNC(=O)N1CCCC[C@H]1CNS(C)(=O)=O	65447699	QYYZDCAOFOIGOC-NSHDSACASA-N	307.416	0.136	0	40	DCAB	
Cc1cc(NC(=O)[C@H]2CCCO2)n([C@H]2CCS(=O)(=O)C2)n1	84101983	LMVPPCAJZQLUEH-WDEREUQCSA-N	313.379	0.669	0	40	DCAB	
COc1ccc(OC)c([C@@H](O)CN2CCO[C@@H](CN(C)C)C2)c1	72254007	SRNZWVTUUUPJRX-HOCLYGCPSA-N	324.421	1.000	0	40	DCAB	
CC1(C)NC(=O)N(C[C@@H](O)CN2CCc3ccccc3C2)C1=O	71825012	ZZLYDPDBPIMEBA-AWEZNQCLSA-N	317.389	0.736	0	40	DCAB	
CN(C)S(=O)(=O)CC(=O)N[C@@H]1C[C@H]1c1cccc(F)c1	97107265	PEGCCPMKIGEPGM-NWDGAFQWSA-N	300.355	0.689	0	40	DCAB	
O=S(=O)(NCCn1cncn1)N1CCC[C@@H]1c1ccco1	84432412	TWFJJKQGLUPNDK-LLVKDONJSA-N	311.367	0.543	0	40	DCAB	
Cc1nn(CCO)c(C)c1CN[C@H]1CCc2nnc(C)n2C1	65552891	JHOXQKWTBXHNRH-ZDUSSCGKSA-N	304.398	0.497	0	40	DCAB	
CC(=O)N[C@H]1CCCN(C(=O)[C@H](NC(C)=O)C2CCCC2)C1	95950672	RFKGJKZQBKGIHU-LSDHHAIUSA-N	309.410	0.808	0	40	DCAB	
Cc1ncc2c(n1)CC[C@@H](NC[C@H](O)COC1CCOCC1)C2	564844128	FSQJJWXNGFGWHE-CABCVRRESA-N	321.421	0.788	0	40	DCAB	
O=C(Nc1cnc(N2CCNCC2)nc1)N1CCC=C(F)C1	333316672	MKYUYHRHEKDCKK-UHFFFAOYSA-N	306.345	0.977	0	40	DCAB	
Cc1cccc(S(=O)(=O)N2C[C@@H]3CNC(=O)[C@H](C)[C@@H]3C2)c1	96045702	YIBMVZNJHBFKFG-DYEKYZERSA-N	308.403	0.998	0	40	DCAB	
CC(=O)N1CCC[C@H]1C(=O)N1CC[C@](O)(CN2CCCC2)C1	257218249	DCJWFJKXYLDZOB-HOCLYGCPSA-N	309.410	0.057	0	40	DCAB	
CNC(=O)[C@H]1CN(C(=O)CCN(C)c2ccc(F)cc2)CCN1	257327120	XAAYPMFGRBDXMC-CQSZACIVSA-N	322.384	0.198	0	40	DCAB	
CNc1cccc(C(=O)N2CC[C@@H](OC)[C@H](CC(N)=O)C2)n1	585277939	YAICYUPMOLIHLH-ZYHUDNBSSA-N	306.366	0.476	0	40	DCAB	
Cn1cnc(C(=O)N2C[C@@H]3CCN(Cc4cccnc4)[C@@H]3C2)n1	585107631	BOGBGXGTZWBNRK-UONOGXRCSA-N	312.377	0.557	0	40	DCAB	
CCOC(=O)CCC(=O)NCC1CCN(S(C)(=O)=O)CC1	43979533	LBHAWWCHUHPZQC-UHFFFAOYSA-N	320.411	0.118	0	40	DCAB	
O=C(O)[C@@H]1COCCN1C(=O)[C@H]1Cc2cc(Cl)ccc2O1	88374321	KBLISVJNDNDDAU-CMPLNLGQSA-N	311.721	0.956	0	40	DCAB	
Cc1ccc(C)c(NC(=O)C[C@@H](C(=O)O)N2CCNCC2)c1	22466408	WIWOGTHNLWVFSY-AWEZNQCLSA-N	305.378	0.990	0	40	DCAB	
COc1nc(OC)nc(N2CC(N3C[C@@H]4CCC[C@H]4C3)C2)n1	1889085913	PKEDZFHFEJYKJF-QWRGUYRKSA-N	305.382	0.809	0	40	DCAB	
C[C@H](CC(=O)N1CCOCC1)NCCc1nnc2ccccn12	14185211	MEYIEOQXDDGRLJ-CYBMUJFWSA-N	317.393	0.499	0	40	DCAB	
CN1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)CC1	20012052	PXQSTAPXZKXDIT-UHFFFAOYSA-N	318.782	0.974	0	40	DCAB	
CN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)CC1CCCCC1	29455125	VXDUIPZGAAABTF-CYBMUJFWSA-N	302.440	0.802	0	40	DCAB	
CC(C)NC(=O)[C@@H]1CN(C(=O)C2(F)CC2)Cc2ncnn2C1	1565549201	NSJHHUHCYTWFFS-SNVBAGLBSA-N	309.345	0.263	0	40	DCAB	
CNC(=O)[C@@H]1C[C@]2(CO1)CN(c1nc(C)cc(C)n1)CCO2	1565541644	KEHAWQDMPNHGBJ-SWLSCSKDSA-N	306.366	0.204	0	40	DCAB	
O=C(c1cc[nH]n1)N1CC[C@H]2C[C@H](C(=O)N3CCCO3)O[C@@H]2C1	1565546930	HBIZXSHGDQJPEJ-CYZMBNFOSA-N	320.349	0.193	0	40	DCAB	
Cc1ccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c(C)c1	4270159	QGQWHAXTXXRZTM-UHFFFAOYSA-N	323.374	0.502	0	40	DCAB	
CN(C)C(=O)C1=NO[C@@H]2CN(C(=O)c3cccc(Cl)n3)C[C@H]12	2055713589	LFOSXHWHUKTDCH-WCBMZHEXSA-N	322.752	0.650	0	40	DCAB	
CS(=O)(=O)N1[C@H]2CC[C@H]1CC(NC(=O)Cn1cccc1)C2	225666285	AWCZWYFRDVYGET-STQMWFEESA-N	311.407	0.559	0	40	DCAB	
CN1C[C@H](C(=O)N[C@H]2CCN(Cc3ccccc3)C2)CC1=O	46147913	NDARZRZEJYSWRG-CABCVRRESA-N	301.390	0.855	0	40	DCAB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(Cl)cc1)NC(=O)N2	20723470	SVCPZHZCMKNVIF-JTQLQIEISA-N	320.736	0.962	0	40	DCAB	
Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(Cl)cc1)NC(=O)N2	20729076	REFSHMBSPGVEEK-SECBINFHSA-N	306.709	0.952	0	40	DCAB	
CCOC(=O)[C@@]1(C)N[C@@H](c2cccs2)[C@H]2C(=O)N(C)C(=O)[C@H]21	4883614	NPGQAVBZJYQQNO-VEABSNGSSA-N	322.386	0.945	0	40	DCAB	
CC(=O)N1CCC[C@H]1C(=O)NCCc1nnc2ccccn12	69367669	PZMCXXDENSQMLL-LBPRGKRZSA-N	301.350	0.399	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H]1C(=O)N=c1[nH]c2ccccc2[nH]1	52602132	VXJWIQYGBAOAPZ-NSHDSACASA-N	308.363	0.347	0	40	DCAB	
C[C@@H](CN1CCOCC1)NC(=O)Cn1ccc(C(F)(F)F)n1	46884968	OMQMVLFVLHCSRS-JTQLQIEISA-N	320.315	0.739	0	40	DCAB	
Cc1nnc(CNC(=O)Cn2c(=O)n(C)c3ccccc32)o1	42126866	YBZPYBAMKFFHGD-UHFFFAOYSA-N	301.306	0.348	0	40	DCAB	
Cn1nccc1CNC(=O)N1CCN(Cc2cscn2)CC1	56657754	QOBZLQCYPGEJBI-UHFFFAOYSA-N	320.422	0.904	0	40	DCAB	
O=C1C[C@@H](N(C(=O)COc2ccccc2F)C2CC2)C(=O)N1	104111221	DCVMQLGJGHYYBN-LLVKDONJSA-N	306.293	0.611	0	40	DCAB	
COc1ccc(OC)c(NC(=O)CN2CCN(C=O)CC2)c1	55087882	MGSHSLTWECJJHT-UHFFFAOYSA-N	307.350	0.416	0	40	DCAB	
COC(=O)CC1CCN(Cc2oc(CO)cc(=O)c2O)CC1	62001677	ILHILIMMVKIQMI-UHFFFAOYSA-N	311.334	0.613	0	40	DCAB	biogenic
COC(=O)[C@@H]1CCCCN1CCn1nc2ccccn2c1=O	26910420	UHOASVNRVAOVBJ-LBPRGKRZSA-N	304.350	0.524	0	40	DCAB	
NC(=O)C1CCN(C(=O)Nc2cccnc2-n2cccn2)CC1	48198302	AGRBEQOEQJJKEK-UHFFFAOYSA-N	314.349	0.997	0	40	DCAB	
Cc1nc(S)sc1CC(=O)NC[C@@H]1CCS(=O)(=O)C1	44724745	MJWZMNSPSMETRR-QMMMGPOBSA-N	320.461	0.834	0	40	DCAB	
Cc1cc(NC(=O)[C@@H](C)S(=O)(=O)C[C@H]2CCCO2)no1	45359831	DHZKRHSKGCWLSA-NXEZZACHSA-N	302.352	0.904	0	40	DCAB	
Cc1cc(C)n2nc(C(=O)NCC(=O)N3CCCCC3)nc2n1	48220037	IOXQXYYNWBPXIH-UHFFFAOYSA-N	316.365	0.483	0	40	DCAB	
CC(C)(C)OC(=O)N1CCN(CCNC(=O)c2cc[nH]n2)CC1	65155743	IQZGYXODTQFOLJ-UHFFFAOYSA-N	323.397	0.692	0	40	DCAB	
CC(C)[C@@H](NC(=O)c1ccco1)C(=O)NC[C@H]1CN(C)CCO1	65516814	LOUDNTMDTKBLHW-GXTWGEPZSA-N	323.393	0.481	0	40	DCAB	
CN(C)C(=O)CN(C)S(=O)(=O)c1ccc2c(c1)OCCO2	7309338	QQJDFAFRZJHZPI-UHFFFAOYSA-N	314.363	0.167	0	40	DCAB	
Cc1nnc2n1CCN(C(=O)c1cn(-c3ccccc3)nn1)C2	71185972	SBWXYXGYXMFIKD-UHFFFAOYSA-N	309.333	0.823	0	40	DCAB	
NC(=O)C1CCN(C(=O)COC(=O)Cc2cccc(F)c2)CC1	7492474	XRTJPZIYFQEAPL-UHFFFAOYSA-N	322.336	0.635	0	40	DCAB	
C[C@@H](c1c(F)cccc1F)N1CCN(S(N)(=O)=O)CC1	71968823	JVOILLKDWVQQIG-VIFPVBQESA-N	305.350	0.847	0	40	DCAB	
O=C1[C@@H](NCc2nnc3n2CCCC3)CCN1CC(F)(F)F	76046766	INEHEDYQRWHRTA-VIFPVBQESA-N	317.315	0.867	0	40	DCAB	
CCN(c1cc(OC)c(OC)cc1C(=O)NC)S(C)(=O)=O	22251715	CBICAHPMDJCNNY-UHFFFAOYSA-N	316.379	0.849	0	40	DCAB	
C[C@@H]1CN(C(=O)N[C@@H]2CCCN(c3cnn(C)c3)C2)CCO1	74614084	RFCDUXKQPNNRRZ-CHWSQXEVSA-N	307.398	0.819	0	40	DCAB	
CN(C)C(=O)c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1	21899360	UXAKHCUWCRWMFL-LBPRGKRZSA-N	312.391	0.846	0	40	DCAB	
COCCNC(=O)c1nc2ccccc2c(=O)n1CCOC	32073615	XWNMYVJFDWHBNB-UHFFFAOYSA-N	305.334	0.419	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)Nc2ccc(OC)nc2)o1	31483761	SGPNTZHAACHQDT-UHFFFAOYSA-N	311.319	0.844	0	40	DCAB	
Cc1cc(C)nc(NC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)n1	32611326	QSOZJGAWJKPHJK-LLVKDONJSA-N	312.395	0.704	0	40	DCAB	
Cc1nc(CC2CC2)sc1C(=O)NCCS(N)(=O)=O	188133690	WKUOQVVLFPRBPM-UHFFFAOYSA-N	303.409	0.422	0	40	DCAB	
Cc1nc(C(=O)NS(C)(=O)=O)nn1-c1ccccc1Cl	49501130	FXJUEPYDSREGMX-UHFFFAOYSA-N	314.754	0.919	0	40	DCAB	
Cc1cc(Br)cc(C(=O)NCCOCC(N)=O)c1	134895385	WAVTZDNHLMGRPM-UHFFFAOYSA-N	315.167	0.989	0	40	DCAB	
C[C@H]1CN(C(=O)[C@@H]2CN(C)CCO2)CCN1CC(F)(F)F	96486082	LEKPLBJWDRZMGE-QWRGUYRKSA-N	309.332	0.412	0	40	DCAB	
CS(=O)(=O)N1CCC[C@]12CCCN(C(=O)c1cc[nH]n1)C2	96215211	KWPRDLXIEOJHFK-ZDUSSCGKSA-N	312.395	0.440	0	40	DCAB	
CN(C)C(=O)CN1CC[C@@H]2CN(c3cccnc3)C[C@H]2C1=O	96081980	DCRMDNHEHBWKEA-TZMCWYRMSA-N	302.378	0.455	0	40	DCAB	
Cn1cc(N2C[C@@H]3CN(C(=O)c4ccoc4)C[C@@H]3C2=O)cn1	96053670	UQPOLTXXTYWLMA-AAEUAGOBSA-N	300.318	0.748	0	40	DCAB	
CS(=O)(=O)N1C[C@@H]2CCN(C(=O)c3cscn3)[C@@H]2C1	96246070	UNJBXTLQVBVWRS-WCBMZHEXSA-N	301.393	0.249	0	40	DCAB	
CCS(=O)(=O)N[C@@H](CN1CCN(C)CC1)c1ccccc1	96427899	HWNOXSXCVNDPKV-HNNXBMFYSA-N	311.451	0.914	0	40	DCAB	
COCC(=O)N1CC[C@]2(CCCN(C(=O)c3cnccn3)C2)C1	96047097	MDYAPEWRYCXZPG-MRXNPFEDSA-N	318.377	0.578	0	40	DCAB	
COCCNC(=O)[C@@H]1CN(Cc2ccoc2)Cc2ncn(C)c21	248004465	BLYCTHARGVUOLN-CYBMUJFWSA-N	318.377	0.875	0	40	DCAB	
Cc1cc2c(cc1S(=O)(=O)N(C)Cc1nnc[nH]1)OCO2	252492119	MDFYHUDWZRCULK-UHFFFAOYSA-N	310.335	0.663	0	40	DCAB	
Cc1cc([C@@H]2CN(C(=O)Cn3ccnc3)CCO2)nc(C)n1	257214483	CMDSDPYCXCNHAS-AWEZNQCLSA-N	301.350	0.890	0	40	DCAB	
COC[C@@H](C)NC(=O)[C@@H](C)NS(=O)(=O)c1ccc(C)cc1	354981351	AONWOGKGYHMKBN-VXGBXAGGSA-N	314.407	0.813	0	40	DCAB	
CO[C@@H]1COC[C@@H](CNC(=O)c2cccc(F)c2F)[C@@H]1O	585284505	JCNVBGBATLOKHH-DYLAAIIWSA-N	301.289	0.717	0	40	DCAB	
CNC(=O)C[C@@]1(OC)COCCN(c2nc(C)cc(C)n2)C1	585279403	LSUOQXOFQHZNOA-HNNXBMFYSA-N	308.382	0.451	0	40	DCAB	
Cn1cc(C(=O)O)c(S(=O)(=O)N2CCc3ccccc3C2)n1	65240418	YWBOZGAVEXKSDM-UHFFFAOYSA-N	321.358	0.865	0	40	DCAB	
C[C@@H](NC(=O)c1ccc(C(=O)N[C@H](C)C(=O)O)cc1)C(=O)O	5920494	KZHKDPYVFNNHHO-HTQZYQBOSA-N	308.290	0.092	0	40	DCAB	
C[C@H]1C(=O)NCCN1C(=O)CCCS(=O)(=O)c1ccccc1	12443712	PYGOSMVOAYZOOA-LBPRGKRZSA-N	324.402	0.587	0	40	DCAB	
COc1cc(N2CCO[C@@H](C(=O)N3CCSCC3)C2)ncn1	1889108423	DUHHDRWWFIPTAF-LLVKDONJSA-N	324.406	0.266	0	40	DCAB	
CNc1snc(C)c1C(=O)O[C@@H](C)C(=O)N1CCNC1=O	24535140	OEERQHVULOJFRD-ZETCQYMHSA-N	312.351	0.590	0	40	DCAB	
COCc1cnc2n1CCN(C(=O)Cn1ccccc1=O)[C@@H]2C	1614934022	LKMUPHIQCKAJPC-GFCCVEGCSA-N	316.361	0.795	0	40	DCAB	
NC(=O)c1nc2c(s1)CCN(C(=O)CC1(O)CCC1)CC2	1565553649	AXXMSPXDTDQUTM-UHFFFAOYSA-N	309.391	0.474	0	40	DCAB	
COc1ccnc(N(C)C2CN(c3ccc4nncn4n3)C2)n1	585592572	JHMDUUVDHIYGIE-UHFFFAOYSA-N	312.337	0.248	0	40	DCAB	
C[C@H](C(=O)O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1	20180724	AZLXDAABDDZPBH-SNVBAGLBSA-N	306.318	0.646	0	40	DCAB	
CN(C)C(=O)C1CCN(c2nnnn2-c2ccccc2)CC1	40458994	SRNBFKJIUXYIJN-UHFFFAOYSA-N	300.366	0.967	0	40	DCAB	
Cc1ccc(C(=O)OCC(=O)N2CCC[C@H](C(N)=O)C2)cc1	7895789	JSIUGCDRMBKGJE-ZDUSSCGKSA-N	304.346	0.876	0	40	DCAB	
CCOc1ccc(N2C(=O)C[C@@H](SC(=N)NN)C2=O)cc1	101160516	DNIIRMCLJZEQNU-SNVBAGLBSA-N	308.363	0.848	0	40	DCAB	
O=C1CC[C@@H](C(=O)OCCN2C(=O)c3ccccc3C2=O)N1	21849113	MAOMZTRIYYXLTR-NSHDSACASA-N	302.286	0.104	0	40	DCAB	
COc1ccc(CC(=O)N2CCN(CCC(N)=O)CC2)cc1	41532957	WUELUGGPZKMMKU-UHFFFAOYSA-N	305.378	0.257	0	40	DCAB	
CCn1ncc(Br)c1C(=O)NN1CCOCC1	2778310	RLDIPLMCERXWOX-UHFFFAOYSA-N	303.160	0.643	0	40	DCAB	
COc1ccccc1-c1noc(CN2CCN(CCO)CC2)n1	22943242	ZERRICFQIBKWIM-UHFFFAOYSA-N	318.377	0.855	0	40	DCAB	
CC(C)CO[C@H](C)C(=O)N1CCCC[C@H]1CNS(C)(=O)=O	42723724	MTHLTUDIHIJSAJ-OLZOCXBDSA-N	320.455	0.978	0	40	DCAB	
NS(=O)(=O)Cc1ccc(CNC(=O)c2cccnc2)cc1	24609964	DHLZJEJVZBMKJS-UHFFFAOYSA-N	305.359	0.800	0	40	DCAB	
O=C1C[C@H](OC(=O)CCNC(=O)OCc2ccccc2)C(=O)N1	100497686	FMSDPMBKSZAEBL-NSHDSACASA-N	320.301	0.261	0	40	DCAB	
CN1CCN([C@@H]2CC(=O)N(c3cccc(C(=O)O)c3)C2=O)CC1	100856788	WGWJBMQBKWOFHC-CYBMUJFWSA-N	317.345	0.264	0	40	DCAB	
COC(=O)Cc1ccc(OCc2nc(N)nc(N(C)C)n2)cc1	12789560	NFXSXNPJEQWBKK-UHFFFAOYSA-N	317.349	0.814	0	40	DCAB	
COCCNC(=O)CN(C)S(=O)(=O)c1cc(C)ccc1C	12759911	BODYHNXIZQYTTJ-UHFFFAOYSA-N	314.407	0.687	0	40	DCAB	
Cc1csc(N2CCN(CC(=O)NC3CCOCC3)CC2)n1	69377605	CIIMPBGBVYFCRF-UHFFFAOYSA-N	324.450	0.869	0	40	DCAB	
COc1ccccc1CNC(=O)CN1C[C@H](C(N)=O)CC[C@@H]1C	69844287	OESQHUFATLYIBF-GXTWGEPZSA-N	319.405	0.897	0	40	DCAB	
O=C(Cn1c(=O)oc2ccccc21)N1CCC2(CC1)OCCO2	6948134	YPTDPKXMXPKRHB-UHFFFAOYSA-N	318.329	0.960	0	40	DCAB	
C[C@@H]1CCCC[C@@H]1NC(=O)CN1CCN(S(C)(=O)=O)CC1	15400892	JMMIPBCTCGEWEX-OLZOCXBDSA-N	317.455	0.259	0	40	DCAB	
C[C@@H](OC(=O)c1ccc2c(c1)OCO2)C(=O)N1CCNC1=O	9218271	ZLVBKTCVKMXGRP-MRVPVSSYSA-N	306.274	0.512	0	40	DCAB	
CCC1(CC)NC(=O)N(CC(=O)O[C@H]2C[C@H](C)OC2=O)C1=O	89948074	RIMUZEBPNCMIFA-IUCAKERBSA-N	312.322	0.344	0	40	DCAB	
Cc1cnn(C[C@H]2CCCN2CCN2C(=O)NC(C)(C)C2=O)c1	71875890	AHCNCAWWVSXFCM-CYBMUJFWSA-N	319.409	0.986	0	40	DCAB	
Cc1nc2n(n1)C[C@H](NC[C@@H](O)COC[C@@H]1CCCO1)CC2	72254072	NDUGJWXFBFAQOW-MCIONIFRSA-N	310.398	0.047	0	40	DCAB	
Cc1noc(CCCC(=O)N2CCN([C@@H]3CCC[C@@H]3O)CC2)n1	84286668	JIIUNZJPVDXSLH-KGLIPLIRSA-N	322.409	0.758	0	40	DCAB	
COC(=O)[C@@H](C)NC(=O)CCc1nc2ccccc2n(C)c1=O	72403035	ZKJFVQYOKCQNIK-SNVBAGLBSA-N	317.345	0.544	0	40	DCAB	
NC(=O)c1cc([C@@H]2CCCN(CCOC[C@@H]3CCCO3)C2)n[nH]1	95402699	HLGPNFAEHWZUSW-OLZOCXBDSA-N	322.409	0.884	0	40	DCAB	
O=C(NCCN1CCN(c2nc(C3CC3)no2)CC1)C1CCC1	95408833	BZUHKSGQHIECEJ-UHFFFAOYSA-N	319.409	0.985	0	40	DCAB	
CCc1nc(CN2CCC[C@H](c3cc(C(N)=O)[nH]n3)C2)no1	78900652	VIOMSKNUVQWZCC-VIFPVBQESA-N	304.354	0.834	0	40	DCAB	
O=C([C@@H]1C[C@@H](O)CN1C(=O)Oc1ccccc1)N1CCOCC1	408737317	NLLXCHWCKMIYJG-OCCSQVGLSA-N	320.345	0.479	0	40	DCAB	
CN(C)c1nc([C@H]2CCN(C(=O)[C@@H]3CCCO3)C2)cc(=O)[nH]1	72395211	YVNUJBCWYQXCAK-JQWIXIFHSA-N	306.366	0.331	0	40	DCAB	
CC(C)(CNC(=O)CC[C@H]1CCCO1)N1CCS(=O)CC1	74135598	UBGSFXSPFMEBQM-CYBMUJFWSA-N	316.467	0.905	0	40	DCAB	
CN(C)c1nc([C@@H]2CCN(C(=O)[C@H]3CCCO3)C2)cc(=O)[nH]1	72395212	YVNUJBCWYQXCAK-ZYHUDNBSSA-N	306.366	0.331	0	40	DCAB	
CCCCNS(=O)(=O)c1cc(C(=O)O)ccc1NCCO	217419830	BVGWSBFVNXZBFT-UHFFFAOYSA-N	316.379	0.867	0	40	DCAB	
C[C@H](Cn1ncc2ccccc2c1=O)NC(=O)[C@H]1CCCN1	182879359	XROQPQDGNIZRJZ-BXUZGUMPSA-N	300.362	0.653	0	40	DCAB	
Cc1ccc(CNC(=O)[C@@H]2CCc3cncn3C2)c(=O)n1C	563888756	KLCZXNNQFSQISS-CYBMUJFWSA-N	300.362	0.769	0	40	DCAB	
NC(=O)c1cncc(N2CCN(C(=O)c3ccccc3)CC2)n1	80763252	HXVZEKDQVVVOPN-UHFFFAOYSA-N	311.345	0.538	0	40	DCAB	
C[C@H](NC(=O)OC(C)(C)C)c1cnc(S(C)(=O)=O)nn1	149972880	OSSPFTDLVFBSEB-ZETCQYMHSA-N	302.356	0.861	0	40	DCAB	
CCc1nnc(Cn2cnc3c(nnn3-c3ccccc3)c2=O)o1	96409780	FSPBAZKFYMNCOM-UHFFFAOYSA-N	323.316	0.971	0	40	DCAB	
O=C([C@H](Cc1ccccc1)n1cnnn1)N1CCc2[nH]cnc2C1	96150082	LFMULHJIVKTUAY-HNNXBMFYSA-N	323.360	0.765	0	40	DCAB	
Cc1cc2cc(OCC(=O)N[C@@H]3CC[C@@H](O)[C@@H]3O)ccc2n1C	257332494	XXNPZKLYVSVFTR-FRFSOERESA-N	318.373	0.866	0	40	DCAB	
CC(=O)N1CCN(C(=O)c2ccc(F)cc2)[C@H](C(=O)N(C)C)C1	257331580	XTMLMVBMDXEYOA-AWEZNQCLSA-N	321.352	0.587	0	40	DCAB	
O=C(NC[C@@]1(N2CCOCC2)CCSC1)c1ccc(=O)[nH]c1	41419636	PGTGZISMZBWQFN-HNNXBMFYSA-N	323.418	0.313	0	40	DCAB	
COCC(=O)NC[C@@H]1CN(C(=O)C2CCC2)Cc2ccnn21	575406246	YKUIHBBEVGLXOX-CYBMUJFWSA-N	306.366	0.329	0	40	DCAB	
CN(C(=S)Nc1ccccc1)[C@H]1CS(=O)(=O)C[C@@H]1O	575420749	KEHCECVXGGAULX-QWRGUYRKSA-N	300.405	0.473	0	40	DCAB	
CCCS(=O)(=O)N1C[C@H]2OC[C@H](CN3CCCC3)[C@H]2C1	575404139	MMXNOIJCUXABDZ-BFHYXJOUSA-N	302.440	0.769	0	40	DCAB	
Cc1nccnc1C(=O)N(CC(C)C)C[C@@H]1COC[C@@H](O)[C@H]1O	585287952	JLLRLGNWUBJXSM-NFAWXSAZSA-N	323.393	0.251	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H](NC(=O)c2cc(Cl)c[nH]2)C1	49035591	NYLNQROMZGDOSQ-SECBINFHSA-N	305.787	0.822	0	40	DCAB	
Cc1cnn(CCNC[C@@H](O)c2ccc(S(C)(=O)=O)cc2)c1	72253133	REJSMEJVEMDTBC-OAHLLOKOSA-N	323.418	0.918	0	40	DCAB	
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](N)CC(C)C)C(=O)O	5519475	LSPYFSHXDAYVDI-TUAOUCFPSA-N	315.414	0.480	0	40	DCAB	
O=C1NC(=O)C2=Cc3cc(Br)ccc3O[C@@]2(O)N1	5582765	RDZRYIFWGYDOJX-LLVKDONJSA-N	311.091	0.710	0	40	DCAB	
C[C@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1CCCCCC1	14124384	USQJPMALXUDSSU-SNVBAGLBSA-N	308.382	0.113	0	40	DCAB	
O=C(c1cc[nH]n1)N1CC[C@H]2[C@H]1CCN2S(=O)(=O)C1CC1	1565544665	PZMUOWOVHJFNFV-NEPJUHHUSA-N	310.379	0.191	0	40	DCAB	
CCn1cc([C@H]2C(C(N)=O)=C(C)Nc3nc(SC)nn32)cn1	20607162	YSVOYFQKIAMJEY-JTQLQIEISA-N	319.394	0.991	0	40	DCAB	
CNC(=O)NC(=O)CN1c2ccccc2[C@@H](C(N)=O)C[C@H]1C	40068527	VXBHVNOGOZAKCH-KOLCDFICSA-N	304.350	0.310	0	40	DCAB	
CCN1CCC[C@H]1CNC(=O)Cn1ncc2ccccc2c1=O	40496633	XGUHPWDVIPPJTP-AWEZNQCLSA-N	314.389	0.997	0	40	DCAB	
O=S(=O)(NCCCn1cncn1)c1ccc2c(c1)OCCO2	40515913	KXGCCUUQGAAORS-UHFFFAOYSA-N	324.362	0.418	0	40	DCAB	
CNC(=O)CNC(=O)CCC(=O)c1ccc2c(c1)OCCO2	45600060	LGTVYITXICRBAT-UHFFFAOYSA-N	306.318	0.283	0	40	DCAB	
CN(CC(=O)Nc1ccc2c(c1)OC(F)(F)O2)S(C)(=O)=O	46169608	QKRCLVRNYAKEJO-UHFFFAOYSA-N	322.289	0.838	0	40	DCAB	
OC[C@@H]1O[C@@H](Nc2cccc3ccccc23)[C@@H](O)[C@H](O)[C@@H]1O	3878472	JRKZPBBOEFJXRA-CQJMVSDSSA-N	305.330	0.052	0	40	DCAB	
COC(=O)[C@H](C)NC(=O)c1cc(-n2cnnn2)ccc1Cl	20732833	WGVYTJVNDNAYLQ-ZETCQYMHSA-N	309.713	0.607	0	40	DCAB	
O=C1NC2(CCCC2)C(=O)N1CC(=O)N1CCO[C@H]2CCC[C@H]21	53382523	SUPLMUJAOYLGII-NEPJUHHUSA-N	321.377	0.631	0	40	DCAB	
O=C(Nc1cccnc1-n1cccn1)[C@@H]1CCS(=O)(=O)C1	23170927	FBCCLBZAQYOCCE-SNVBAGLBSA-N	306.347	0.641	0	40	DCAB	
CC(C)CO[C@@H](C)C(=O)NC1CCN(S(C)(=O)=O)CC1	42404209	BSQXOWRIGYRNME-NSHDSACASA-N	306.428	0.588	0	40	DCAB	
CCNS(=O)(=O)[C@@H]1CCN(C[C@H](C)Cc2ccnn2C)C1	108178641	LFCDOXOSGOEENP-TZMCWYRMSA-N	314.455	0.612	0	40	DCAB	
O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)N1CCSCC1	108456285	KFPRHFZNHFUZSG-YRRQLQLVSA-N	306.387	0.369	0	40	DCAB	
CNC(=O)NC(=O)[C@@H](C)N1CCN(c2cccc(OC)c2)CC1	57958576	HSSNNHAUFCUCJV-GFCCVEGCSA-N	320.393	0.661	0	40	DCAB	
O=C(NC1CCN(c2ncccn2)CC1)c1ccc(O)nn1	44943081	MUMBXSQQHKITHL-UHFFFAOYSA-N	300.322	0.371	0	40	DCAB	
Cc1ccc(CNC(=O)NC2CCN(CC(N)=O)CC2)s1	44967548	ZVOHBTAXXRRLSL-UHFFFAOYSA-N	310.423	0.805	0	40	DCAB	
COc1ccc(CNC(=O)[C@H]2CCCN2S(C)(=O)=O)cc1	12854909	UZFGVSZOLQAQQO-CYBMUJFWSA-N	312.391	0.735	0	40	DCAB	
C[C@@H]1CCCN(S(=O)(=O)N2CCC(CC(N)=O)CC2)C1	48670950	BXTVMKDDWZSMMO-LLVKDONJSA-N	303.428	0.551	0	40	DCAB	
CN(Cn1c(=S)nc2ncccn21)[C@H]1CCS(=O)(=O)C1	14161915	BIVZCRVUEIFEIP-VIFPVBQESA-N	313.408	0.337	0	40	DCAB	
Cc1nn(CCO)c(C)c1CNCC(C)(C)N1CCN(C)CC1	67187120	QPELPCZGXKVTSS-UHFFFAOYSA-N	323.485	0.608	0	40	DCAB	
COC(=O)c1ccc(NC(=O)CCn2[nH]c(=O)ccc2=O)cc1	7327449	PNGQMOTVYSGGKJ-UHFFFAOYSA-N	317.301	0.352	0	40	DCAB	
C[C@H](NC(=O)[C@@H]1CN(C)CCO1)c1cn(-c2ccccc2)nn1	89913488	KZVOYXSUSWGJKL-WFASDCNBSA-N	315.377	0.775	0	40	DCAB	
O=C(NCCc1cccnc1)NC[C@H]1CN2CCC[C@@H]2CO1	71856605	LLAUBHNATRJRIJ-CABCVRRESA-N	304.394	0.787	0	40	DCAB	
CNC(=S)N1CCN(c2nc(C)nc3c(C)nn(C)c23)CC1	28559381	KHNWIMFDROSLRU-UHFFFAOYSA-N	319.438	0.606	0	40	DCAB	
O=C(CN1CCNCC1)NCCc1c[nH]c2ccc(F)cc12	408712657	FPSIEQNTQDKSFR-UHFFFAOYSA-N	304.369	0.871	0	40	DCAB	
COc1cc2c(cc1O)CCN(C[C@@H](O)CNCCO)[C@H]2C	4029370	ORRQVCLFTXFXAG-AAEUAGOBSA-N	310.394	0.263	0	40	DCAB	biogenic
CCCCCC(=O)N[C@H]1CO[C@@H](CN2CCOCC2)[C@@H]1O	514288428	DZTKMIDRJLVKCT-KCQAQPDRSA-N	300.399	0.143	0	40	DCAB	biogenic,in-vitro
Cc1nnnn1-c1cccc(C(=O)NCCN2CCOCC2)c1	95472858	QKRMZDZFLFEZLE-UHFFFAOYSA-N	316.365	0.033	0	40	DCAB	
CCc1nnc2n1C[C@H](NC(=O)CCOC[C@H]1CCCO1)CC2	97198677	MMTVTTAMLDRLHA-CHWSQXEVSA-N	322.409	0.857	0	40	DCAB	
COCCNC(=O)C[C@]12COC[C@H]1CN(c1ncccn1)C2	96206691	HCBPTRUHZGIVFX-DOMZBBRYSA-N	306.366	0.082	0	40	DCAB	
CC(=O)N1CCN(Cc2ccco2)C[C@]2(CC(=O)N(C)C2)C1	96036030	SOHQZAZXBMEKTL-MRXNPFEDSA-N	305.378	0.792	0	40	DCAB	
CC[C@]1(C(=O)OC)N[C@H](c2ccco2)[C@@H]2C(=O)N(C)C(=O)[C@H]21	245230799	YZMXQGOFSZBNHR-RSQPEXBXSA-N	306.318	0.477	0	40	DCAB	
CS(=O)(=O)N1CCO[C@@H]2C[C@@H](COc3ccccn3)C[C@H]21	247486610	ABXOPICDWPIXAZ-YNEHKIRRSA-N	312.391	0.899	0	40	DCAB	
CNC(=O)[C@]1(C)CN(C(=O)CCCn2nc(C)cc2C)CCO1	257252020	JTFSHKVNLVWLJS-INIZCTEOSA-N	322.409	0.644	0	40	DCAB	
Cn1nccc1CN1CCOC[C@H](Cc2cc(O)ncn2)C1	257243038	IFGROXCPBDEDFO-GFCCVEGCSA-N	303.366	0.607	0	40	DCAB	
CC(C)C(=O)N1Cc2cccn2C[C@@H](OCC(=O)N(C)C)C1	575406440	XRYPEMCZODAONU-CQSZACIVSA-N	307.394	0.960	0	40	DCAB	
COCCc1cnc2n1CCN(C(=O)Cc1ccn(C)n1)[C@@H]2C	585098274	SUWSOXIOCGPMIW-GFCCVEGCSA-N	317.393	0.951	0	40	DCAB	
CNc1cccc(C(=O)N2CCC[C@]2(COC)CC(N)=O)n1	585277635	NUOSRRYEKWRWIR-OAHLLOKOSA-N	306.366	0.620	0	40	DCAB	
C[C@H](NC(=O)c1ccn(C)c(=O)c1)c1nnnn1-c1ccccc1	72285712	RGXFHHQDFSKYDO-NSHDSACASA-N	324.344	0.852	0	40	DCAB	
Cc1cc2[nH]c(=O)[nH]c2cc1S(=O)(=O)NCCCC(=O)O	11635242	ICEPFQUJYUGSDM-UHFFFAOYSA-N	313.335	0.308	0	40	DCAB	
COC(=O)[C@@H]1[C@@H](c2cccnc2)c2c(O)n[nH]c2C[C@@]1(C)O	13494528	IZHULAXPISZQHL-ITDIGPHOSA-N	303.318	0.739	0	40	DCAB	
COc1nc(CNC(=O)c2ccno2)nc(N2CCCCC2)n1	575604246	VIZOROWLHUTLEC-UHFFFAOYSA-N	318.337	0.789	0	40	DCAB	
Cc1c(CN2CCO[C@]3(CCCCN(C)C3=O)C2)cnn1C	2037978499	ZDQMPBNGUMTIGO-MRXNPFEDSA-N	306.410	0.942	0	40	DCAB	
O=c1cccnn1CCNS(=O)(=O)c1cc(F)ccc1F	11856355	LUYSMUFBGXVTPY-UHFFFAOYSA-N	315.301	0.500	0	40	DCAB	
CCN(CC)c1nc(N)nc(N2N=NC(C(=O)OC)=CN2)n1	12411802	BVBMHJSQITXENE-UHFFFAOYSA-N	307.318	0.006	0	40	DCAB	
CCNC(=O)CN(CC)C(=O)C1CCN(C(=O)OCC)CC1	40489201	YAWPKBSIQJOKKE-UHFFFAOYSA-N	313.398	0.840	0	40	DCAB	
C[C@@H](c1ccccc1F)N(C)C(=O)Cn1ccc(=O)n(C)c1=O	40514089	RNDSOFDVRPDCSM-NSHDSACASA-N	319.336	0.906	0	40	DCAB	
COc1ccc2c(c1)CCCN2C(=O)CN(C)S(C)(=O)=O	46181891	GHVVFQYDDIKGHW-UHFFFAOYSA-N	312.391	0.866	0	40	DCAB	
NS(=O)(=O)N1CCC(C(=O)NOCc2ccccc2)CC1	32992440	SWVHWLUHPWBFMF-UHFFFAOYSA-N	313.379	0.150	0	40	DCAB	
CCCc1cc(C(=O)NC2CCN(S(C)(=O)=O)CC2)[nH]n1	29992385	DFVYOXPCQVIEIP-UHFFFAOYSA-N	314.411	0.516	0	40	DCAB	
CCCNC(=O)[C@@H](C)NC(=O)[C@H]1CCCN(C(=O)N(C)C)C1	42467730	XHYQTEJKGRPLHG-NEPJUHHUSA-N	312.414	0.411	0	40	DCAB	
Cc1nn(C)c(C)c1S(=O)(=O)N[C@H](C(N)=O)c1ccccc1	54798100	QDNNTBRGCYQFNU-LBPRGKRZSA-N	322.390	0.542	0	40	DCAB	
Cn1ncc2c(N3CCN(C(=O)c4ccncc4)CC3)ncnc21	24030425	SPSWCZYIOTVJMJ-UHFFFAOYSA-N	323.360	0.721	0	40	DCAB	
O=C([C@H]1CC(=O)N(C2CC2)C1)N1CCN(c2cnccn2)CC1	25344321	LUZZENJGEYJHFE-LBPRGKRZSA-N	315.377	0.136	0	40	DCAB	
CNS(=O)(=O)c1cccc(CNC(=O)CCn2cccn2)c1	27307862	FRXDDIVYLGHTCV-UHFFFAOYSA-N	322.390	0.498	0	40	DCAB	
CCOC(=O)N[C@H](C(=O)N1CCCN(C(C)=O)CC1)C(C)C	58166842	DVTVMALDTWAOET-ZDUSSCGKSA-N	313.398	0.838	0	40	DCAB	
CCOC(=O)[C@@H](C)CNS(=O)(=O)c1cc(C)cnc1N	89978091	WTEFFUKQSBAWTE-VIFPVBQESA-N	301.368	0.450	0	40	DCAB	
CC(=O)N[C@H](C(=O)N(C)Cc1nnc2n1CCC2)C1CCCC1	44934936	YLZRBFOPTSLQAO-HNNXBMFYSA-N	319.409	0.878	0	40	DCAB	
Cc1noc(CN2CCN(CC(=O)Nc3cc(C)on3)CC2)n1	27968163	AJWKSYLDEIWCSE-UHFFFAOYSA-N	320.353	0.431	0	40	DCAB	
O=S(=O)(NCCCOC[C@H]1CCCO1)N1CCCCC1	48234334	AFDPTYIPVAIBHY-CYBMUJFWSA-N	306.428	0.892	0	40	DCAB	
CS(=O)(=O)CCN1CCN(C(=O)[C@H]2CC=CCC2)CC1	70005603	OAEOJJAMBCKMBQ-ZDUSSCGKSA-N	300.424	0.532	0	40	DCAB	
CCS(=O)(=O)NCCS(=O)(=O)Nc1ccc(C)c(F)c1	49335162	OTAOUMOXYDBBTM-UHFFFAOYSA-N	324.399	0.815	0	40	DCAB	
COC(=O)[C@H](C)N1CCN(C(=O)Cc2c(C)noc2C)CC1	71186163	GTFDMKWXNXTIBS-NSHDSACASA-N	309.366	0.540	0	40	DCAB	
Cc1nc(CN2CCN(c3ccc4nnnn4n3)CC2)cs1	14137998	DKZWAHQIHKDFGM-UHFFFAOYSA-N	316.394	0.606	0	40	DCAB	
Cn1c(=O)c2sccc2n(CC(=O)NC2CCCC2)c1=O	6679517	VLBHRQUEJGVWLK-UHFFFAOYSA-N	307.375	0.821	0	40	DCAB	
CC[C@H](C)NC(=O)Cn1c(N2CCCC2)nc(COC)cc1=O	67256864	LMSCOZGXZGVFLU-LBPRGKRZSA-N	322.409	0.905	0	40	DCAB	
C[C@H]1CN(C(=O)CCCN2C(=O)NC(C)(C)C2=O)C[C@H](C)O1	71833133	HPFFVDPHRIGPEG-QWRGUYRKSA-N	311.382	0.733	0	40	DCAB	
Cc1n[nH]cc1CNCCS(=O)(=O)N1C[C@H](C)O[C@@H](C)C1	97159640	MBBPVIRWNRITHD-QWRGUYRKSA-N	316.427	0.247	0	40	DCAB	
Cc1cnc(N2CCN([C@@H](C)C(=O)N3CCCC3)CC2)nc1	301818955	AIRQASZAWMLBQM-AWEZNQCLSA-N	303.410	0.918	0	40	DCAB	
COCCCCC(=O)NCC(C)(C)N1CCS(=O)CC1	79310555	BRDYUWGCGLZOPM-UHFFFAOYSA-N	304.456	0.762	0	40	DCAB	
O=c1c2ccccc2n(CCN2CCCCC2)c(=O)n1CCO	71280369	OHLHSWCELCOLMO-UHFFFAOYSA-N	317.389	0.641	0	40	DCAB	
CCN1CCN(CC(=O)O[C@@H]2CCC[C@@H](OC)C2)C(=O)C1=O	78442306	FUSAQYBSUVPNIX-VXGBXAGGSA-N	312.366	0.178	0	40	DCAB	
COc1cc(S(=O)(=O)N2CCNCC2)cc(OC)c1OC	34496781	RZHKIKNVOXUIHW-UHFFFAOYSA-N	316.379	0.306	0	40	DCAB	
COc1ccc(CC(=O)N[C@H]2C[C@@H](O)[C@@H](CO)C2)cc1OC	85468997	XWIMUYQFZPMMGW-JHJVBQTASA-N	309.362	0.494	0	40	DCAB	
O=C(c1c[nH]cn1)N1CCn2c(COCC3CC3)nnc2C1	96259033	MPHIFDWFTAZMQN-UHFFFAOYSA-N	302.338	0.584	0	40	DCAB	
CCOC[C@H]1CC2(CCN(S(=O)(=O)N(C)C)CC2)CO1	96105909	NQTRDSHROZOHNN-GFCCVEGCSA-N	306.428	0.700	0	40	DCAB	
Cc1noc(C[C@@H]2C[C@H]3CN(C(=O)c4ccncn4)C[C@H]3O2)n1	96219165	AYLJOCGHGLUMGE-GMXVVIOVSA-N	315.333	0.640	0	40	DCAB	
CN(C)C(=O)CO[C@H]1CSC2(C1)CN(c1ncccn1)C2	247990143	LGDDUXCKFAKJQY-LLVKDONJSA-N	308.407	0.646	0	40	DCAB	
CNC(=O)[C@H]1CN(C)CCN1C(=O)Cc1ccccc1OC	257255566	KHYZZVHRBLNCSL-CYBMUJFWSA-N	305.378	0.126	0	40	DCAB	
CNC(=O)[C@H]1CN(C)CCN(C(=O)CCc2ccc(F)cc2)C1	257294262	QTHLHCGDHPFGQF-AWEZNQCLSA-N	321.396	0.895	0	40	DCAB	
CC(=O)N1CCC[C@@H]2N(C(=O)CN3CCOCC3)CCC[C@@]21C	257248026	JBSMXMZEMQLWGT-RDJZCZTQSA-N	323.437	0.711	0	40	DCAB	
O=C(Cn1cccn1)N1CCOC[C@H](Cc2cc(O)ncn2)C1	257302118	SBPQOALGKZANSV-GFCCVEGCSA-N	317.349	0.096	0	40	DCAB	
Cc1c[nH]c([C@H]2CCN(S(=O)(=O)c3cn(C)nc3C)C2)n1	257242372	ICEBZDAJZRLXSZ-NSHDSACASA-N	309.395	0.938	0	40	DCAB	
COc1ccc(CN(C)[C@@H]2CN(S(C)(=O)=O)C[C@H]2O)cc1	257308240	TVYXKQHARDCYAA-ZIAGYGMSSA-N	314.407	0.132	0	40	DCAB	
COC[C@@H]1Cc2c(ncn2C)CN1C(=O)c1cnc(C)cn1	585094674	GSGGSNBAJBJTCG-NSHDSACASA-N	301.350	0.732	0	40	DCAB	
Cn1cncc1CN1CCC[C@]2(C1)CN(c1ncccn1)C2=O	585099301	CJKITWWINVVPPH-INIZCTEOSA-N	312.377	0.839	0	40	DCAB	
CN(C)c1nc(N)nc(CN2CCN(Cc3ccco3)CC2)n1	53813813	VBEWDZUTASXIEP-UHFFFAOYSA-N	317.397	0.431	0	40	DCAB	
C[C@H](C(=O)NC[C@@H]1CCCO1)N1CCO[C@H](Cn2cccn2)C1	69454648	OABFTOLERHWVQJ-ILXRZTDVSA-N	322.409	0.268	0	40	DCAB	
CN(C)c1ccc(C(=O)N2CCN(CC(C)(C)O)CC2)cn1	69948342	BLWRNQVLRLYBCY-UHFFFAOYSA-N	306.410	0.676	0	40	DCAB	
O=C(CN1CCN(C[C@H](O)C2CC2)CC1)NCc1ccccc1	85436833	JCELQGMZLRDHGR-KRWDZBQOSA-N	317.433	0.691	0	40	DCAB	
Cc1cc(C(=O)N2CCO[C@@H](c3cnccn3)C2)nc(O)n1	1848355451	PVBWXTMARVWCCK-GFCCVEGCSA-N	301.306	0.494	0	40	DCAB	
COc1cccc(CN2CCN(S(=O)(=O)N(C)C)CC2)c1	28974334	RDGHBEYZPODKPR-UHFFFAOYSA-N	313.423	0.619	0	40	DCAB	
CN1C(=O)CC[C@H]1c1nc(CNC(=O)c2nccs2)no1	1775963772	BWJASBXARHVKAF-ZETCQYMHSA-N	307.335	0.749	0	40	DCAB	biogenic,in-vitro
O=C(NCCCn1cccn1)c1ccc(N2CCOCC2)nc1	30167118	JXODDFIMLJFMFT-UHFFFAOYSA-N	315.377	0.935	0	40	DCAB	
O=C(Cn1ccccc1=O)NN1C(=O)NC2(CCCCC2)C1=O	40460925	RGRBLIBDERAUJD-UHFFFAOYSA-N	318.333	0.134	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)[C@@H]1CC(=O)N(c2ccccc2)C1	40509308	GXQISEURYCHRJT-VXGBXAGGSA-N	322.386	0.343	0	40	DCAB	
CN1CCC2(CC1)C(=O)N(NC(N)=O)C(=O)[C@@H]2c1ccccc1	1640758	GOUUWWGKEDNESJ-LBPRGKRZSA-N	316.361	0.434	0	40	DCAB	
COc1ccc(N2C(=O)C[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	32912475	VATWDXNNZQSYIC-JOYOIKCWSA-N	311.359	0.854	0	40	DCAB	
COc1cc(C)c([C@@H](C)NC(=O)CN(C)CC(N)=O)cc1OC	52832099	DIATVJAVZGWYIO-LLVKDONJSA-N	323.393	0.607	0	40	DCAB	
C[C@H](NC(=O)NCc1cn(C)nc1C(F)(F)F)C(=O)N(C)C	178855031	KFICXCISWKMEPB-ZETCQYMHSA-N	321.303	0.715	0	40	DCAB	
COC(=O)/C=C(\Nc1ccc(C(C)=O)cc1)C(=O)NCCO	12324340	XVUZRSBKQVLWKL-LCYFTJDESA-N	306.318	0.467	0	40	DCAB	
CS(=O)(=O)N1CCC(Nc2cc(Cl)nc(N)n2)CC1	24056884	VSODZQIBZGCUDX-UHFFFAOYSA-N	305.791	0.548	0	40	DCAB	
CS(=O)(=O)N1CCCN(Cc2nnc(C3CC3)o2)CC1	58158935	UYOVGQLGSPGZBP-UHFFFAOYSA-N	300.384	0.414	0	40	DCAB	
COc1ccc(CNC(=O)N[C@@H]2CCC(=O)NC2)cc1OC	58315779	UBAZESSHBMVAQI-LLVKDONJSA-N	307.350	0.782	0	40	DCAB	
O=C(CN1CCN(CCO)CC1)NCCCc1ccccc1	48615873	RZWRPTFPKAKWEZ-UHFFFAOYSA-N	305.422	0.345	0	40	DCAB	
O=C1NC[C@@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@@H]3C(=O)Nc2ccccc21	15414378	SCRYGNWYNGHETK-DSZLRUIBSA-N	314.297	0.393	0	40	DCAB	
CCCc1nc([C@@H]2CN(C(=O)CN(C)C3CC3)CCO2)n[nH]1	78894327	YNOPVGXNFMEACX-LBPRGKRZSA-N	307.398	0.751	0	40	DCAB	
NC(=O)C(NC(=O)c1cc(-c2ccc(Cl)cc2)on1)C(N)=O	71795596	MPKOAPOXUXPGKS-UHFFFAOYSA-N	322.708	0.064	0	40	DCAB	
O=c1cc(CN2CCC[C@H]2Cn2cncn2)nc2ccccn12	71875139	WCKDHAPJLYJBIK-AWEZNQCLSA-N	310.361	0.951	0	40	DCAB	
CCc1nc2n(n1)C[C@H](NC[C@H](O)COCc1ccco1)CC2	71876944	FPIFAHXMULPSLL-OLZOCXBDSA-N	320.393	0.916	0	40	DCAB	
CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)CC1	21531980	BFVYJGNCXLLCRT-UHFFFAOYSA-N	323.418	0.898	0	40	DCAB	
CCN(C(=O)CN1CC[C@@]2(C1)NC(=O)N(C(C)C)C2=O)C1CC1	84761090	HNHBELBCHHJCPF-INIZCTEOSA-N	322.409	0.402	0	40	DCAB	
O=C([C@H]1NCCc2ccccc21)N1CCN2C(=O)NC[C@H]2C1	95962709	ILHVLGBEXZTQOW-JSGCOSHPSA-N	300.362	0.109	0	40	DCAB	
CCn1nc(C(=O)N[C@H]2CCCC[C@H]2C(=O)NC)ccc1=O	89300115	SQRZSPGITVJNDE-MNOVXSKESA-N	306.366	0.298	0	40	DCAB	
CC(C)OC[C@@H]1CN(C(=O)c2ccc3nnnn3c2)CCO1	547784425	XCJHUFKPPMEUFK-LBPRGKRZSA-N	305.338	0.390	0	40	DCAB	
COCCn1c(C(=O)NC[C@@H](C)O)nc2ccccc2c1=O	32124522	PIHKFRZQXDGZPQ-SNVBAGLBSA-N	305.334	0.154	0	40	DCAB	biogenic
NC(=O)C1CCN(c2cnc(C[C@H]3CCCNC3)cn2)CC1	72364948	UPPLKHZKRGUWKX-GFCCVEGCSA-N	303.410	0.720	0	40	DCAB	
O=C(O)c1c[nH]c(=O)n(-c2ccc(Br)cc2)c1=O	78401823	QTZBZCUZZJDWMO-UHFFFAOYSA-N	311.091	0.987	0	40	DCAB	
O=C(O)CC[C@H]1CCCN(C(=O)CN2CSCC2=O)C1	43584217	JNIOMMNWMXWBEM-SNVBAGLBSA-N	300.380	0.623	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H](n2nnn(-c3ccccc3)c2=O)C1	72341965	XUQKWJJDQNJQKH-LBPRGKRZSA-N	323.378	0.026	0	40	DCAB	
O=C(c1ccc(=O)[nH]c1)N1CCC[C@H](Oc2cnccn2)C1	225467697	VDVWCLGGZRHMQO-LBPRGKRZSA-N	300.318	0.849	0	40	DCAB	
C[C@H]1CN(S(C)(=O)=O)[C@H](C)CN1CCOCC(F)F	225549653	UGSFSHPVKNYFKE-VHSXEESVSA-N	300.371	0.622	0	40	DCAB	
O=C(NC[C@@H]1CC2(CO1)CN(C(=O)c1ccno1)C2)C1CCC1	96239531	ZLXGGQMOCMOJHY-LBPRGKRZSA-N	319.361	0.822	0	40	DCAB	
Cc1cc(NC(=O)C(=O)N2CCC[C@@H]2Cn2ccnc2)n(C)n1	190759426	CDNJIAQPUIPRNO-GFCCVEGCSA-N	316.365	0.555	0	40	DCAB	
CN(C)CCN1CC[C@]2(CC(C(=O)NCc3ccco3)=NO2)C1	96225882	PYUASDHUBBATCP-INIZCTEOSA-N	320.393	0.678	0	40	DCAB	
COC[C@H](C)NC(=O)CN1CC[C@H](CNc2ccccn2)C1	97200579	RZNHTQQTKYPCTJ-UONOGXRCSA-N	306.410	0.967	0	40	DCAB	
COC[C@H]1CCS(=O)(=O)C12CN(C(=O)c1cccn1C)C2	248139016	PRANKGSTVYRPCO-LLVKDONJSA-N	312.391	0.301	0	40	DCAB	
CNc1nccnc1[C@@H]1CN(C(=O)c2ccnc(C)n2)CCO1	257200873	AFENSUXEQRINIR-LBPRGKRZSA-N	314.349	0.830	0	40	DCAB	
CC(C)(C)c1cc(C(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)[nH]n1	257343471	ZTDTVOQIQUZMDV-CHWSQXEVSA-N	306.410	0.988	0	40	DCAB	
CNC(=O)c1cccc([C@@H]2CNCCN2Cc2ccn(C)n2)c1	257330320	XNWIMUYYXPEHBL-INIZCTEOSA-N	313.405	0.926	0	40	DCAB	
CC(C)c1cc(C(=O)N2CC[C@@](O)(CN3CCOCC3)C2)on1	257290582	QDMVIXSTBVOFDG-MRXNPFEDSA-N	323.393	0.707	0	40	DCAB	
CNc1cc([C@@H]2CCCN(C(=O)CCn3cnnn3)C2)ccn1	257227997	FRXQXGDPZJGZRB-CYBMUJFWSA-N	315.381	0.906	0	40	DCAB	
Cn1nccc1-c1cncc([C@H]2CCCN2S(C)(=O)=O)n1	257324299	WOBKJBICQZDUFF-CYBMUJFWSA-N	307.379	0.974	0	40	DCAB	
Cn1nccc1C(=O)N1CCO[C@@H](CCc2cc(O)ncn2)C1	257344654	ZYEGWZDYGUOHKG-LBPRGKRZSA-N	317.349	0.390	0	40	DCAB	
Cn1cc(CN2C[C@@H](O)[C@H](Oc3cccc(C(=O)O)c3)C2)cn1	257284571	PDFJSKASOFFCEC-HUUCEWRRSA-N	317.345	0.742	0	40	DCAB	
CSc1ccccc1NC(=O)C(=O)NC[C@]1(O)CCOC1	270160158	SGFHEAHJXNFSPR-CQSZACIVSA-N	310.375	0.615	0	40	DCAB	
Cc1cnn([C@H](C)[C@@H](C)NCC(=O)N[C@@H]2CCCCNC2=O)c1	69536374	QZDZTZPJYMTXFM-MGPQQGTHSA-N	321.425	0.516	0	40	DCAB	
Cc1cc(N2CCN(c3ncncc3C)CC2)n2ncnc2n1	641282487	CSGISDMDHFQXOG-UHFFFAOYSA-N	310.365	0.858	0	40	DCAB	
O=C(N1CCCC1)N1CCc2nc(N3CCCC3)[nH]c(=O)c2C1	19015005	KLOKROIEUDGIKU-UHFFFAOYSA-N	317.393	0.944	0	40	DCAB	
COCCNC(=S)N1CCC(NC(=O)c2ccco2)CC1	13555869	HYPKCVYXMHBDQD-UHFFFAOYSA-N	311.407	0.995	0	40	DCAB	
COc1cc(C(=O)NCCCn2ccnc2C)nc(OC)n1	19288141	UBGOXNQMCSJDOK-UHFFFAOYSA-N	305.338	0.819	0	40	DCAB	
Cn1c(N2CCO[C@@H](C(=O)NC3CC3)C2)nc2cccnc21	1889085276	ZLMDOJYPXCHVAS-GFCCVEGCSA-N	301.350	0.452	0	40	DCAB	
COC(=O)CNC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)CCC3)C1	32795764	ILSXJYKYZCTQTI-ZDUSSCGKSA-N	316.357	0.817	0	40	DCAB	
Cc1cccc(OS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1C	4338529	BNDUBVMDLVQEHG-UHFFFAOYSA-N	324.358	0.469	0	40	DCAB	
CCOc1ccccc1NC(=O)CN1CCN(CC)C(=O)C1=O	4326320	RMTBEMZKBVHYCA-UHFFFAOYSA-N	319.361	0.715	0	40	DCAB	
CCS(=O)(=O)N[C@@H]1CCc2onc(C(=O)NC(C)C)c2C1	2055745778	ZRNIORHMEWLCHI-SECBINFHSA-N	315.395	0.609	0	40	DCAB	
CCOC(=O)[C@H](C(C)=O)C(=O)CN1C(=O)c2ccccc2C1=O	37638045	MKDJBBDWVLYJHE-CYBMUJFWSA-N	317.297	0.620	0	40	DCAB	
C[C@H](O)CN1CC2=C(C1=O)[C@@H](c1ccc(O)cc1)NC(=O)N2	8878070	FUHWWPOKRWUWRI-ISVAXAHUSA-N	303.318	0.223	0	40	DCAB	
C[C@@H]1C[C@H](OC(=O)c2cccc(NS(C)(=O)=O)c2)C(=O)O1	32736394	JGAJWDZBQGHALH-KCJUWKMLSA-N	313.331	0.919	0	40	DCAB	
COC(=O)CSc1nnc(Cc2ccc(OC)cc2)n1N	8401022	VMRQCFPSBJMMPE-UHFFFAOYSA-N	308.363	0.856	0	40	DCAB	
Cn1ccs/c1=N\C(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	102842588	ACGHFVQOJNZROH-OJMSNVILSA-N	317.370	0.321	0	40	DCAB	
CC(=O)N(C)CCCNC(=O)c1nc2ccccc2c(=O)[nH]1	22471526	NUPKXOBVQZBYSF-UHFFFAOYSA-N	302.334	0.521	0	40	DCAB	
CN(CC(=O)O)C(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21	104530333	FCDUPOLHSWBTFL-VDDIYKPWSA-N	315.395	0.255	0	40	DCAB	
O=C(NCCNc1ncccn1)[C@@H]1CC(=O)N(C2CCCC2)C1	47105723	VCUFZMNPKFKHIW-GFCCVEGCSA-N	317.393	0.796	0	40	DCAB	
COc1cccc(N2CCN(CC(=O)N3CCNC3=O)CC2)c1	35300790	MYTVEEXLSIFOQQ-UHFFFAOYSA-N	318.377	0.369	0	40	DCAB	
CC(C)N(C)S(=O)(=O)NCc1cccnc1-n1cncn1	44937447	QVOGFWCTXPQGLL-UHFFFAOYSA-N	310.383	0.337	0	40	DCAB	
CCNC(=O)CN1CCN(C(=O)Nc2ccc(OC)cc2)CC1	45031206	JKHKWQVZTWBUAF-UHFFFAOYSA-N	320.393	0.981	0	40	DCAB	
CCNC(=O)CN1C(=O)N[C@@](C)(c2ccc(OC)cc2)C1=O	8889257	XISJOXXQNSFBLM-HNNXBMFYSA-N	305.334	0.598	0	40	DCAB	
CCOC(=O)Cn1ncc(N2CCN(C)CC2)c(Cl)c1=O	26770368	CGZCUDFVGQKXIA-UHFFFAOYSA-N	314.773	0.212	0	40	DCAB	
CC(=O)c1ccc(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@H]32)cc1	6670143	IZZYPRKFRXGQRS-VXGBXAGGSA-N	310.400	0.749	0	40	DCAB	
CCCCN(CCN1CCCC1=O)[C@H]1CCS(=O)(=O)C1	66559268	VMRNCLKWZNEULG-ZDUSSCGKSA-N	302.440	0.898	0	40	DCAB	
COCCCNC(=O)[C@H](C)N[C@H]1CCCN(c2cccnn2)C1	71859692	IQVMJDSZVDMASS-KBPBESRZSA-N	321.425	0.576	0	40	DCAB	
O=S(=O)(c1cccnc1)N1CCC[C@@H](Cn2cncn2)C1	97048141	SSZWMQLJUKYIGU-LBPRGKRZSA-N	307.379	0.774	0	40	DCAB	
NS(=O)(=O)c1ccc(CCC(=O)NCc2cccnc2)cc1	32518519	CKELEJRVKPAPHH-UHFFFAOYSA-N	319.386	0.978	0	40	DCAB	
O=C(O)c1c[nH]c(=O)n(-c2cccc(Br)c2)c1=O	78401820	MIGRGDLYGQPHHM-UHFFFAOYSA-N	311.091	0.987	0	40	DCAB	
Cc1cc(NCCO)nc([C@@H]2CCCN(S(C)(=O)=O)C2)n1	72364840	ILEWEOJEAGNVNP-LLVKDONJSA-N	314.411	0.328	0	40	DCAB	
CCOC[C@H]1CN(C(=O)c2cnccn2)Cc2nccn2C1	96187796	DNUQPNOVYLTXOG-GFCCVEGCSA-N	301.350	0.982	0	40	DCAB	
CC(C)(C)c1nc(N2CCC[C@H](NS(C)(=O)=O)C2)no1	97103066	FLQDNEADXABELN-VIFPVBQESA-N	302.400	0.885	0	40	DCAB	
c1cn2c(n1)CN([C@@H]1CCOC1)C[C@@H](CN1CCOCC1)C2	96067013	FZJKNIXBGPNDNO-LSDHHAIUSA-N	306.410	0.436	0	40	DCAB	
Cc1cc(O)nc([C@H]2CN(C(=O)c3ccnnc3)CCO2)n1	257259749	KZUQYYQAMKAWDM-LLVKDONJSA-N	301.306	0.494	0	40	DCAB	
CN1[C@@H]2CN(C(=O)c3cncnc3)C[C@@H]3CC[C@H]1[C@](C)(C2)[C@@H]3O	257317679	VKTKMYUOWANVMX-YIIZKNBGSA-N	316.405	0.782	0	40	DCAB	
O=C(c1cnccn1)N1CCN(C[C@@H](O)c2ccccc2)CC1	69775606	MIYXEZXXYWIHRE-MRXNPFEDSA-N	312.373	0.968	0	40	DCAB	
c1ccc(CCN2CCN(c3ccc4nncn4n3)CC2)nc1	69966654	IWBHNLNNPUGGMT-UHFFFAOYSA-N	309.377	0.884	0	40	DCAB	
CCOC[C@H](O)CN1CCN(C(=O)c2cc(C)nn2CC)CC1	72269684	SICHNBFKCKBIPM-CQSZACIVSA-N	324.425	0.367	0	40	DCAB	
COc1ccc(CCC(=O)N2CCN(CCO)CC2)cc1F	75572229	NUXDFXLVGRCROB-UHFFFAOYSA-N	310.369	0.903	0	40	DCAB	
CC(=O)Nc1ccc(SCC(=O)NC[C@H]2CCCO2)nn1	11027495	ZNSVDDIIKXHZRG-SNVBAGLBSA-N	310.379	0.822	0	40	DCAB	
CN1CCN(NC(=O)c2ccnc(O[C@H]3CCOC3)c2)CC1	245174546	YRNMXCKFSBSQAD-ZDUSSCGKSA-N	306.366	0.142	0	40	DCAB	
COc1cc(C(=O)N2CC[C@@H](OC)[C@@H]2Cc2cnn(C)c2)on1	1614935900	XMWQKFDFPKEDOU-NWDGAFQWSA-N	320.349	0.889	0	40	DCAB	
CCCNS(=O)(=O)CCNC(=O)c1ccc2c(c1)OCO2	4941045	SJSJIHLLGHXOLI-UHFFFAOYSA-N	314.363	0.475	0	40	DCAB	
CN1CCN(c2ncnc3c2ncn3C[C@@H]2CCCO2)CC1	2298047629	CZKFLFPESBWEOS-LBPRGKRZSA-N	302.382	0.757	0	40	DCAB	
CCCc1noc(CS(=O)(=O)Cc2nnnn2C2CC2)n1	40106223	MJQCODMHFRKKPJ-UHFFFAOYSA-N	312.355	0.459	0	40	DCAB	
CCCn1[nH]cc/c1=N\C(=O)CN1CCC(CN(C)C)CC1	101083942	MRTLXMCJMLKMSX-OBGWFSINSA-N	307.442	0.927	0	40	DCAB	
CCCn1c(N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C	351104	NTIREPJISVYPBD-UHFFFAOYSA-N	305.382	0.834	0	40	DCAB	
O=C(O)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)NCc1ccc2c(c1)OCO2	4180334	NHKZEKPKHWHYRD-XWUBHJNHSA-N	317.297	0.686	0	40	DCAB	
CC1(C)O[C@H]2O[C@@H]([C@H](O)COC(=O)c3ccccc3)[C@H](O)[C@H]2O1	4530825	YZTNJMSUDMOQJM-NLRWUALESA-N	324.329	0.442	0	40	DCAB	
C[C@@H]1CN(C[C@H](O)CN2CCc3cncnc3C2)C[C@@H](C)O1	69626603	LGNGDBSFWFBMTA-UMVBOHGHSA-N	306.410	0.305	0	40	DCAB	
O=C(NC[C@@H]1CCOC1)[C@H](Cc1ccccc1)n1cnnn1	41938848	UIYIBKMIYGATMU-KBPBESRZSA-N	301.350	0.610	0	40	DCAB	
O=C(CN1CCN(C[C@@H](O)c2ccccc2)CC1)NCC1CC1	69701892	QEQKERFJNVUYFP-QGZVFWFLSA-N	317.433	0.864	0	40	DCAB	
COc1ccc(CC(=O)N[C@H](C)C(=O)N2CCOCC2)cc1	58266169	MHANSCCGRIDSSL-GFCCVEGCSA-N	306.362	0.601	0	40	DCAB	
CN(Cc1ccsc1)C(=O)CN(C)[C@@H]1CCS(=O)(=O)C1	58343938	BKOKIULYIPTCPD-GFCCVEGCSA-N	316.448	0.825	0	40	DCAB	
CNC(=O)CN(C)S(=O)(=O)c1ccc(OCCOC)cc1	27955680	KSWVYWPLTAGHQV-UHFFFAOYSA-N	316.379	0.078	0	40	DCAB	
COC(=O)NCCCC(=O)Nc1cccc(-c2nnnn2C)c1	70036399	KLPJTOVUIFKTRW-UHFFFAOYSA-N	318.337	0.952	0	40	DCAB	
COc1ccc(OC)c(CCC(=O)N2CCN(CCO)CC2)c1	75572252	MWIRVUKEUVMAKB-UHFFFAOYSA-N	322.405	0.773	0	40	DCAB	
C[C@]1([C@@H]2CCCN(CCc3ccccn3)C2)NC(=O)NC1=O	72300751	JXUAMWMGEBPSCP-MLGOLLRUSA-N	302.378	0.934	0	40	DCAB	
NS(=O)(=O)CCNC(=O)[C@H]1C[C@H]1c1c(F)cccc1Cl	76020019	UQVNCEPQTHCPNG-SFYZADRCSA-N	320.773	0.987	0	40	DCAB	
CCCN(C(=O)NC[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1	95444203	SMBQWWMNYZGBIP-NWDGAFQWSA-N	304.412	0.774	0	40	DCAB	
O=C(NC1CC1)[C@@H]1CCC[C@@H](NC(=O)[C@]2(O)CCSC2)C1	95451762	WWMCJXZXVLLCIW-HCKVZZMMSA-N	312.435	0.808	0	40	DCAB	
Cc1nn(C)c(C)c1[C@@H]1CCCN1CC(=O)N1CCNC1=O	75132256	HOADHHIBNSMABQ-LBPRGKRZSA-N	305.382	0.726	0	40	DCAB	
COCCCNC(=O)[C@@H](CC(N)=O)NC(=O)Oc1ccccc1	408999819	SHINIRSRXJGVNO-GFCCVEGCSA-N	323.349	0.172	0	40	DCAB	
OCc1cn([C@H]2CCCN(c3ncnc4c3CCC4)C2)nn1	515373837	ANFCGBGIYSIRJJ-LBPRGKRZSA-N	300.366	0.891	0	40	DCAB	
CCS(=O)(=O)N1CCC[C@@H](c2[nH]ncc2S(C)(=O)=O)C1	72369549	CELDNKLIRHFFRB-SECBINFHSA-N	321.424	0.342	0	40	DCAB	
C[C@H](O)[C@H](NS(=O)(=O)c1ccc2c(c1)CCCC2)C(=O)O	36965387	AKNYZWQDXUTHIU-ZANVPECISA-N	313.375	0.678	0	40	DCAB	
COCC(=O)N1CCC[C@]2(C[C@@H](Nc3ccc(C)nn3)CO2)C1	96048484	PFUCIASRUFQWFJ-CJNGLKHVSA-N	320.393	0.993	0	40	DCAB	
CNC(=O)[C@H]1Cn2ccnc2C2(CCN(CC3CC3)CC2)O1	96036758	GTLUSSHWGLJRDL-CYBMUJFWSA-N	304.394	0.729	0	40	DCAB	
O=C(N1CCCO1)[C@@]12CCO[C@@H]1CCN(c1ncc(F)cn1)C2	97953381	PEBQFMGQXNDNBB-IUODEOHRSA-N	322.340	0.765	0	40	DCAB	
CC(=O)N1CCN(Cc2nccs2)C[C@]2(CC(=O)N(C)C2)C1	96036036	PVYVDCVVRWSWRT-OAHLLOKOSA-N	322.434	0.656	0	40	DCAB	
CN(C)CCN1CCOC[C@]2(C1)CN(Cc1ccoc1)CCO2	96049774	JIUNUQRVJMOAQR-KRWDZBQOSA-N	323.437	0.744	0	40	DCAB	
CCN1CCN(C)C2(CCN(C(=O)c3ccc[nH]3)CC2)C1=O	96230044	VFIITGPLSONHSB-UHFFFAOYSA-N	304.394	0.783	0	40	DCAB	
O=C(CNS(=O)(=O)c1ccccc1)NCc1ccncc1	243074665	INDRDYOCDJKFFF-UHFFFAOYSA-N	305.359	0.676	0	40	DCAB	
O=C(O)c1cccc(O[C@@H]2CN(c3ncccn3)C[C@H]2O)c1	257317634	VKORXFGDLPMFKT-CHWSQXEVSA-N	301.302	0.803	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(=O)CCc2ccccc2)CCN1C(C)=O	257215236	CPFWWDQTRSPYBN-HNNXBMFYSA-N	317.389	0.425	0	40	DCAB	
COC[C@]1(O)C(=O)OC[C@@H]2C(C(=O)O)=C[C@@H]3[C@H](C)C(C)=C[C@]231	257371712	XUAPMMUUGHTLKV-FKHLYAMYSA-N	308.330	0.760	0	40	DCAB	biogenic,in-vitro
O=C(c1cnco1)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1	257212714	CEQYRCHHLVHSAG-NXEZZACHSA-N	301.293	0.591	0	40	DCAB	
Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N(C)CC(=O)O	261715434	DTJXAGQKVYYJFH-UHFFFAOYSA-N	321.376	0.104	0	40	DCAB	
CNC(=O)CC[C@H]1[C@@H](OC)CCCN1C(=O)Cc1nonc1C	585276226	DUQXJEDSIGOQLP-STQMWFEESA-N	324.381	0.453	0	40	DCAB	
COC(=O)N1CC[C@@H](NC(=O)c2ccc(-n3cnnn3)cc2)C1	72297585	KHRWAXWGSPOVAT-LLVKDONJSA-N	316.321	0.233	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2CCOC[C@H]2C(N)=O)c(F)c1	95455718	QNPIYOXFSQNJLY-JTQLQIEISA-N	302.327	0.009	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)NCCC(=O)Nc1ccncc1	17585933	ZCFSLHYSGKJSBK-UHFFFAOYSA-N	324.362	0.994	0	40	DCAB	
CN(C)c1ccc(O[C@@H]2CCN(C(=O)[C@H]3CCOC3)C2)nn1	225448237	DRGYBOFASSFDJT-NWDGAFQWSA-N	306.366	0.559	0	40	DCAB	
O=c1[nH]c(=O)n([C@H]2CC[C@@H](CO)O2)cc1/C=C/Br	6524002	GNPJGARNDWVTPX-DXMIZCBPSA-N	317.139	0.572	0	40	DCAB	
CCOc1ncccc1C(=O)NC[C@@H]1COC[C@@H](OC)[C@H]1OC	643585641	VFCWDQQLLBAALV-BNOWGMLFSA-N	324.377	0.887	0	40	DCAB	
Cn1c(COC(=O)c2n[nH]c3ccccc23)cc(=O)n(C)c1=O	11205304	YCTQYHNUAWEWLN-UHFFFAOYSA-N	314.301	0.317	0	40	DCAB	
O=C(Cn1ccc2ccccc21)N1CC(N2C(=O)COC2=O)C1	253401819	NNJXJAKADVDMNG-UHFFFAOYSA-N	313.313	0.831	0	40	DCAB	
COC(=O)[C@@H]1[C@@H]2C(=O)N(CCCOC(C)C)C[C@]23C=C[C@H]1O3	4062100	QUBYIAGDCXXOFL-OQMKEHIESA-N	309.362	0.757	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H]1C(=O)Nc1nc2c(s1)CCC2	44357121	NXQIFXLIRRRWPK-SECBINFHSA-N	315.420	0.994	0	40	DCAB	
O=S(=O)(c1ccc(CN2CCOCC2)o1)N1CCCC1	40536484	ZLPAHNOZZDMERQ-UHFFFAOYSA-N	300.380	0.896	0	40	DCAB	
CCOc1ccccc1NCC(=O)N[C@@H]1CCS(=O)(=O)C1	40461251	ZAIKTPUTIWGUSP-LLVKDONJSA-N	312.391	0.801	0	40	DCAB	
O=C(CNC(=O)NC[C@H]1CCCO1)NCCc1ccccc1	69630825	LWMJUSHPZAYEKL-CQSZACIVSA-N	305.378	0.824	0	40	DCAB	
O=S1(=O)CC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)C1	3904421	DYXFKTYWGFDGBO-SECBINFHSA-N	309.796	0.805	0	40	DCAB	
CN1CCO[C@@H](CNCc2ccccc2N2CCOCC2)C1	69653654	YOKFEGOJAJTDGY-INIZCTEOSA-N	305.422	0.943	0	40	DCAB	
CCCCn1c(N)c(N(C)C(=O)c2ccco2)c(=O)[nH]c1=O	8938549	UDYXKRFUYKRODB-UHFFFAOYSA-N	306.322	0.789	0	40	DCAB	
C[C@H]1CCCC[C@@H]1OCCNC(=O)Cn1ccc(=O)[nH]c1=O	47005015	NJAXQXMOVRPDRB-RYUDHWBXSA-N	309.366	0.248	0	40	DCAB	
CC(=O)N1CCN(C(=O)c2nc(-c3ccccn3)no2)CC1	12390012	OIYOOJDENGUUHM-UHFFFAOYSA-N	301.306	0.436	0	40	DCAB	
O=C(CNC(=O)c1ccsc1)NCCN1CCCCCC1=O	55251757	XSRUPLOAHIPKEH-UHFFFAOYSA-N	323.418	0.997	0	40	DCAB	
COc1ccc(S(N)(=O)=O)cc1NC(=O)[C@@H]1C[C@H]1C(=O)O	37796068	YLCHMDBWABWIIG-HTQZYQBOSA-N	314.319	0.002	0	40	DCAB	
O=C(CCn1cncn1)N1CCN(Cc2ccncc2)CC1	48290986	JSRGUUHRJZLMIO-UHFFFAOYSA-N	300.366	0.408	0	40	DCAB	
NC(=O)CCS(=O)(=O)Cc1csc(-c2ncccn2)n1	48643217	HDVKDFYZSDNSKK-UHFFFAOYSA-N	312.376	0.390	0	40	DCAB	
C[C@H](CNC(=O)N[C@@H]1CCS(=O)(=O)C1)CN1CCCC1	48731047	ZNULVOYKFGYHRF-VXGBXAGGSA-N	303.428	0.205	0	40	DCAB	
O=C(O)[C@H]1C2CCC(CC2)[C@H]1C(=O)NCCN1CCOCC1	13320522	PGLQBYMUSHKMEA-PQAZSJQKSA-N	310.394	0.572	0	40	DCAB	
CC[C@@H](O)CN1CCN(C(=O)c2cnn3ccc(C)nc23)CC1	69976790	VGTMNMJEBKHDLS-CYBMUJFWSA-N	317.393	0.566	0	40	DCAB	
Cc1nn(C)c(N2CCOCC2)c1CN[C@@H](C)Cn1cccn1	65475086	IYJVSIPKSPPDED-ZDUSSCGKSA-N	318.425	0.940	0	40	DCAB	
O=C1C[C@@H](C(=O)NCCCN2CCOCC2)c2ccccc2N1	65417515	DZZHHXWYRMKTEP-CQSZACIVSA-N	317.389	0.951	0	40	DCAB	
C[C@@H]1CCCCN1CC(=O)Nc1cc(C(N)=O)cc(C(N)=O)c1	18904343	ISDUPXYUUHOCCO-SNVBAGLBSA-N	318.377	0.697	0	40	DCAB	
Cn1c(=O)c2c(ncn2CCOc2ccccc2F)n(C)c1=O	6972400	PYLGSYCCUPAJSM-UHFFFAOYSA-N	318.308	0.652	0	40	DCAB	
CCOC(=O)C[C@@](C)(O)CNC(=O)c1ccc(OC)cc1O	96013648	IEOICYRSFJVGFC-OAHLLOKOSA-N	311.334	0.835	0	40	DCAB	
O[C@@H](CN1CCOCC1)Cn1nnc(-c2cccc(Cl)c2)n1	71810522	CQRBQPGBDUANSR-ZDUSSCGKSA-N	323.784	0.687	0	40	DCAB	
O=C(CN1CCn2c(nnc2C2CC2)C1)NCC(F)(F)F	84136960	ITLCQMTUECKOQA-UHFFFAOYSA-N	303.288	0.650	0	40	DCAB	
Cc1cnn(CCC(=O)N2CCN([C@@H]3CCC[C@@H]3O)CC2)c1	72269250	PXMINRDLQLLSMB-CABCVRRESA-N	306.410	0.639	0	40	DCAB	
O=S(=O)(c1cccnc1)N1CCC[C@H](Cn2cncn2)C1	97048140	SSZWMQLJUKYIGU-GFCCVEGCSA-N	307.379	0.774	0	40	DCAB	
COC[C@H](C)S(=O)(=O)N1CCO[C@H](c2cnn(C)c2)C1	97012696	UZOYHFPTWQAEPR-JQWIXIFHSA-N	303.384	0.158	0	40	DCAB	
C[C@@H]1CN(C(=O)[C@@H](C)N2CCCCC2=O)C[C@@H]1N1CCOCC1	76055048	BALFSZAZMDGRQM-KFWWJZLASA-N	323.437	0.567	0	40	DCAB	
O=C(CCN1CCN(c2ccccc2)CC1)N1CC[C@H](O)C1	84549613	SQMVFTNCFQFNLG-INIZCTEOSA-N	303.406	0.792	0	40	DCAB	
COCCN1C[C@H](C(=O)Nc2ccc3[nH]ncc3c2)CC1=O	78258458	ONVHWUZAOPTAMX-LLVKDONJSA-N	302.334	0.996	0	40	DCAB	
CCS(=O)(=O)C[C@H](C)NC(=O)c1cc2c(cc1O)OCO2	84811055	UOTKEAKPRPEYMC-QMMMGPOBSA-N	315.347	0.674	0	40	DCAB	
Cn1cc(Br)cc1C(=O)N1CCOC[C@H]1C(=O)O	88374643	QKNGSSFIOYRJIG-VIFPVBQESA-N	317.139	0.713	0	40	DCAB	
COc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@]2(CO)C=C[C@@]3(C)O2)c1	408978358	YXOQNGYBLOAKRB-CLROSIBMSA-N	315.325	0.891	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)[C@@H]1Cc2cc(Cl)ccc2O1	31612086	BBCQQEKHJFNFQL-JQWIXIFHSA-N	315.778	0.947	0	40	DCAB	
CCCc1nc(C[S@](=O)[C@@H](C)C(=O)NCCCOC)no1	64824468	IIUZSPTUPDCPHY-CHNSCGDPSA-N	317.411	0.812	0	40	DCAB	
COc1cccc([C@@H](CC(=O)O)NC(=O)[C@H]2COCCO2)c1	532599394	CYIMRWSNIGZHEU-CHWSQXEVSA-N	309.318	0.743	0	40	DCAB	
Cn1c(CN2CCCCC2)c(Br)c(=O)n(C)c1=O	35326768	CCXJWENJKNQBSI-UHFFFAOYSA-N	316.199	0.832	0	40	DCAB	
C[C@H](NC(N)=O)C(=O)N1CCN(C(=O)CC2CCCCC2)CC1	71792353	LVGSKXDTGNWRNO-LBPRGKRZSA-N	324.425	0.684	0	40	DCAB	
CC(C)n1cnc(S(=O)(=O)NC2(CN)CCOCC2)c1	528057449	WCKHMJMCYRQMRF-UHFFFAOYSA-N	302.400	0.250	0	40	DCAB	
CC(C)n1cc(N2C[C@@H](C(=O)N3CCN(C)CC3)CC2=O)cn1	96101482	ATPHGRLMQZQRFE-ZDUSSCGKSA-N	319.409	0.591	0	40	DCAB	
COCCNC(=O)[C@]12COC[C@H]1CN(Cc1ccncc1)C2	96110029	SWJXHPYKLCZEQB-GDBMZVCRSA-N	305.378	0.293	0	40	DCAB	
CNC(=O)[C@H]1CCN(S(=O)(=O)[C@@H]2C[C@H]2c2ccccc2)C1	333477820	FDPLWHDSBZZNBO-MELADBBJSA-N	308.403	0.940	0	40	DCAB	
Cn1cc(CN2CCO[C@@H]3CN(C(=O)C4CC4)C[C@@H]3C2)cn1	96108116	RKHYNLQEKRBNKR-LSDHHAIUSA-N	304.394	0.489	0	40	DCAB	
O=C(CNS(=O)(=O)c1ccc(F)cc1)NCc1ccccn1	243092117	IXAVDOHEHKSMPB-UHFFFAOYSA-N	323.349	0.815	0	40	DCAB	
CC(=O)NC[C@]1(O)CCN(Cc2ccc3[nH]ccc3c2)C[C@H]1O	257206425	BDJAEXQTMJVAMV-IAGOWNOFSA-N	317.389	0.602	0	40	DCAB	
CC(=O)N1C[C@H](NC(=O)c2ccc3c(c2)CCC3)[C@H](C(N)=O)C1	257309363	UAQKXDXMHTZXKT-CABCVRRESA-N	315.373	0.237	0	40	DCAB	
CS(=O)(=O)N1CCC(c2cccc(CCC(N)=O)n2)CC1	257330016	XMKRSZKGCMVLFZ-UHFFFAOYSA-N	311.407	0.639	0	40	DCAB	
CO[C@H]1C[C@@H](CN2CCCC2)N(C(=O)CCn2ccnc2)C1	286283874	HCTVIFIXZKQUHT-GJZGRUSLSA-N	306.410	0.985	0	40	DCAB	
COCC(=O)N1CC2(CC[C@H](CN3CCCCC3=O)CO2)C1	575403703	MTSGOVNTCKENOH-CYBMUJFWSA-N	310.394	0.653	0	40	DCAB	
C[C@@H](OC(=O)c1ccc(=O)n(Cc2ccccc2)n1)C(N)=O	2647564	ULHBGDPEZFQJMA-SNVBAGLBSA-N	301.302	0.322	0	40	DCAB	
COc1cnc(O[C@@H]2CCN(Cc3nnc(C)n3C)C2)nc1	2087126984	DHNLFOLDYUWAPK-LLVKDONJSA-N	304.354	0.575	0	40	DCAB	
O=C(CN1CCO[C@H]2[C@@H]1CC[C@@H]2Cn1cccn1)N1CCCC1	2055719458	JABNPIVLWLPLEQ-HLLBOEOZSA-N	318.421	0.985	0	40	DCAB	
CNC(=O)C1(Nc2ccnn2C)CCN(C(=O)CC2CC2)CC1	2055747299	XPFVZAIBYRLXBE-UHFFFAOYSA-N	319.409	0.739	0	40	DCAB	
COCCC(=O)N1CCC[C@](C(=O)N(C)C)(n2cccn2)C1	2055772408	GPNPFDXPXHKEAF-HNNXBMFYSA-N	308.382	0.326	0	40	DCAB	
COC(=O)[C@@H]1C[C@@H](Oc2ccccc2F)CN1S(C)(=O)=O	206804604	WJWYPMVKXAAGHN-KOLCDFICSA-N	317.338	0.780	0	40	DCAB	
O=C(c1ccc[nH]c1=O)N1CC(c2nc(-c3ncccn3)no2)C1	49482803	ABZHLVPGAFFRPL-UHFFFAOYSA-N	324.300	0.455	0	40	DCAB	
COCCNC(=O)N1CC(c2nc(-c3cccnc3)no2)C1	49483776	BTISOQSKCHPKGR-UHFFFAOYSA-N	303.322	0.887	0	40	DCAB	
C[C@@H](O)CN1CC2=C(C1=O)[C@H](c1ccc(O)cc1)NC(=O)N2C	36678968	YFSXWBCDCBYPRM-OTYXRUKQSA-N	317.345	0.565	0	40	DCAB	
CNS(=O)(=O)c1cccc(CNC(=O)c2ccc[nH]c2=O)c1	31747418	BQYFFEOADQSYMH-UHFFFAOYSA-N	321.358	0.213	0	40	DCAB	
CC(C)NC(=O)N1CCC2(CC1)O[C@H](C(=O)O)Cn1ccnc12	101912165	PSISDRMMAOMTNC-NSHDSACASA-N	322.365	0.776	0	40	DCAB	
O=CN1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1	10284889	GPPCYGQTJVBANX-UHFFFAOYSA-N	302.783	0.944	0	40	DCAB	
O=C1CN(C(=O)COc2cccc(Br)c2)CCN1	46867465	MCYKSZUWMUCXTC-UHFFFAOYSA-N	313.151	0.786	0	40	DCAB	
O=C(NC[C@H]1Cc2ccccc2O1)N[C@@H]1CCS(=O)(=O)C1	47594977	OPGXQRKGEGHZBQ-VXGBXAGGSA-N	310.375	0.476	0	40	DCAB	
C[C@H](NC(=O)NCC(C)(C)N1CCOCC1)c1nncn1C	89913941	LOPRPOAWVIZYCX-NSHDSACASA-N	310.402	0.286	0	40	DCAB	
O=C(CN1CCN(CCO)CC1)N1CCSc2ccccc21	22944815	KVCKSZCDOCDTPS-UHFFFAOYSA-N	321.446	0.735	0	40	DCAB	
C[C@H](NC(=O)Cn1nnn(-c2cccs2)c1=O)[C@H]1CCCO1	27893235	INTJBTCCCDTTRD-VHSXEESVSA-N	323.378	0.174	0	40	DCAB	
Cc1cccc(C)c1NC(=O)CSc1n[nH]c(=O)[nH]c1=O	1282380	QHVKWWPLFIVRJI-UHFFFAOYSA-N	306.347	0.806	0	40	DCAB	
COCCNC(=O)c1nn(-c2ccc(Cl)cc2)nc1CO	8613491	FBZAUAPFVPLIAY-UHFFFAOYSA-N	310.741	0.789	0	40	DCAB	
O=C(O)CCCCCNC(=O)Cn1nc2c(cc1=O)CCCC2	49550023	FCATYFJMMVGIES-UHFFFAOYSA-N	321.377	0.883	0	40	DCAB	
C/C=C/C(=O)OCc1nc2c(c(=O)[nH]c(=O)n2CCCC)n1C	5109610	BSVZXLKQXBSUIM-FNORWQNLSA-N	320.349	0.843	0	40	DCAB	
Cn1nnnc1-c1cccc(NC(=O)c2cccn(C)c2=O)c1	65490650	ZYFSGGPYJPMABH-UHFFFAOYSA-N	310.317	0.828	0	40	DCAB	
CCOC1CCN(C(=O)CN2C(=O)N[C@](C)(C3CC3)C2=O)CC1	65552878	QTAYTMXFFJIBHI-MRXNPFEDSA-N	323.393	0.734	0	40	DCAB	
O=C1CCC(C(=O)N2CCO[C@H](c3ccc(F)cc3)C2)=NN1	65624700	RHKQGDSPOGLAGU-ZDUSSCGKSA-N	305.309	0.992	0	40	DCAB	
O=C(COC(=O)/C=C/c1ccccc1)N[C@H]1CCS(=O)(=O)C1	7058568	QDAOYASWNFHGMP-YBJDMEARSA-N	323.370	0.546	0	40	DCAB	
CCCCc1nc(CN2CCO[C@H](Cn3cncn3)C2)no1	70039704	DICLLVNRGUHPPR-LBPRGKRZSA-N	306.370	0.905	0	40	DCAB	
CCn1ccnc1CN1CCN(CCS(C)(=O)=O)C[C@@H]1C	69464309	OABMIHAUTZXEGW-ZDUSSCGKSA-N	314.455	0.454	0	40	DCAB	
CCc1nnc2n1CCN(C(=O)[C@H](C)OC[C@H]1CCCO1)C2	69485230	JNAAELHIZMEKNO-NWDGAFQWSA-N	308.382	0.767	0	40	DCAB	
NC(=O)[C@H]1CCN(C(=O)C2CCN(c3ncccn3)CC2)C1	71821060	PWSMASPXYNTCLS-LBPRGKRZSA-N	303.366	0.027	0	40	DCAB	
Cc1nc(CN(C)[C@H]2CCN(Cc3ccn(C)c(=O)c3)C2)no1	78890929	IUTHTIFJCUFOGN-AWEZNQCLSA-N	317.393	0.783	0	40	DCAB	
CCS(=O)(=O)CCN1CCO[C@H](c2nc(C(C)C)n[nH]2)C1	78892728	MBATYOKGBJIGMP-NSHDSACASA-N	316.427	0.736	0	40	DCAB	
O=C1NC(=O)C2(CCN(C(=O)/C=C/c3ccccn3)CC2)N1	97907376	ZMCVIFKQBCDCIG-SNAWJCMRSA-N	300.318	0.295	0	40	DCAB	
O=C(O)[C@@H]1COCCN1S(=O)(=O)c1ccccc1Cl	88376902	ORVVLJADQGFEBH-VIFPVBQESA-N	305.739	0.814	0	40	DCAB	
CCOC(=O)c1[nH]c(=O)[nH]c1CSc1nc(C)cc(O)n1	85696822	YFZMZEZHRSHKCL-UHFFFAOYSA-N	310.335	0.976	0	40	DCAB	
COC[C@]1(CN)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(C)(=O)=O	218133666	FZKSKURBGOAIMN-HZSPNIEDSA-N	313.375	0.517	0	40	DCAB	
C[C@H](Cn1cncn1)NC(=O)N1CCC(c2cncn2C)CC1	1548453718	VCACJXVNJGRKBL-GFCCVEGCSA-N	317.397	0.989	0	40	DCAB	
Cc1nc(C)c(CCC(=O)N2CCNC[C@@](C)(F)C2)c(O)n1	517142719	WQUKVOWMJHJNBI-OAHLLOKOSA-N	310.373	0.892	0	40	DCAB	
CN1C(=O)CO[C@@H](C(=O)N2CCOCC2)[C@@H]1c1ccccc1F	72241578	MWJRLVYOBWWDME-LSDHHAIUSA-N	322.336	0.583	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2C[C@@H]3CNC(=O)[C@H](C)[C@@H]3C2)cc1	96070428	VCOJXUJBWJQAOL-DYEKYZERSA-N	308.403	0.998	0	40	DCAB	
CN([C@H]1CCCN(c2ncc(Cl)cn2)C1)S(C)(=O)=O	95406823	RGJHYCMWTHCSTO-JTQLQIEISA-N	304.803	0.990	0	40	DCAB	
O=C(CC1CC1)NCc1cnc2n1CCN([C@H]1CCOC1)CC2	96197052	UFFZPWUNZOFRKT-AWEZNQCLSA-N	318.421	0.946	0	40	DCAB	
CC(=O)N1CCN(Cc2cccc3[nH]ccc23)C[C@H](C(N)=O)C1	257200007	ABPNHELFLXPOHS-AWEZNQCLSA-N	314.389	0.934	0	40	DCAB	
NCCCOc1cccc(C(=O)N2C[C@H](O)[C@]3(CCCO3)C2)c1	257292618	QMHKYRXRYYTOPX-RDJZCZTQSA-N	320.389	0.780	0	40	DCAB	
COc1cccc([C@H](CNC(=O)CN2C(=O)CCC2=O)OC)c1	96389809	OWLVBKKTWYGLAL-ZDUSSCGKSA-N	320.345	0.648	0	40	DCAB	
CCS(=O)(=O)NC[C@H]1CN(Cc2ccoc2)Cc2ccnn21	585112623	SEHBHHFIISBIIG-AWEZNQCLSA-N	324.406	0.972	0	40	DCAB	
CN(C)C[C@@]1(O)CCN(C(=O)c2cc(-c3cnn(C)c3)on2)C1	585182350	YYRGEYVSXMCAFI-HNNXBMFYSA-N	319.365	0.214	0	40	DCAB	
O=C(COC1CCCC1)NCCn1nc2ccccn2c1=O	57240796	ZQZYGSUMXPOPHY-UHFFFAOYSA-N	304.350	0.571	0	40	DCAB	
C[C@@H]1CCCN(C(=O)Cn2c(=O)n(C)c(=O)c3ccccc32)C1	5000098	GOQBYBBDNJUXAC-GFCCVEGCSA-N	315.373	0.959	0	40	DCAB	
NS(=O)(=O)c1cccc(NC(=O)CSc2ncccn2)c1	5786941	YIHCUIWGQFAGEG-UHFFFAOYSA-N	324.387	0.855	0	40	DCAB	
OCCN(/C=C/c1nnnn1-c1ccc(Cl)cc1)CCO	16429770	ACXKAHPPNYBSBU-AATRIKPKSA-N	309.757	0.573	0	40	DCAB	
O=C1NC(=O)C2(CCN(C(=O)c3c(F)cccc3F)CC2)N1	17149694	WFQQJYPIGCGNRV-UHFFFAOYSA-N	309.272	0.779	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CC[C@@H]2NC(=O)CCCC[C@H]21	19713314	OEKYBYBGDCPNTA-NWDGAFQWSA-N	303.428	0.706	0	40	DCAB	
COc1nccnc1O[C@H]1CCCN(C(=O)N2CCNC2=O)C1	225496413	UKCLSMYVVHZUGX-JTQLQIEISA-N	321.337	0.474	0	40	DCAB	
O=C([C@@H]1CN(CCn2cccn2)CCO1)N1CCSCC1	2087130522	CUFYOLRJDVWSIE-ZDUSSCGKSA-N	310.423	0.159	0	40	DCAB	
CC(C)NC(=O)CN1CCC[C@@H](N(C)S(=O)(=O)C2CC2)C1	2086867506	UXZPFAMCKITCRE-GFCCVEGCSA-N	317.455	0.399	0	40	DCAB	
CC(=O)NCCCNC(=O)NC[C@H]1COc2ccccc2O1	40498433	QVJZJNRVEOQGQU-LBPRGKRZSA-N	307.350	0.652	0	40	DCAB	
CCN(CC)C(=O)N1CCN(c2ccc3nnnn3n2)CC1	40520127	LSZXBFUTVTVHIT-UHFFFAOYSA-N	304.358	0.103	0	40	DCAB	
C[C@H](NC(=O)NC(C(N)=O)C(N)=O)c1cc2ccccc2o1	45615094	SBHNELGIWRRBOL-ZETCQYMHSA-N	304.306	0.132	0	40	DCAB	
COc1ccc(C(=O)N2CCC[C@@H](NS(C)(=O)=O)C2)cc1	29207804	AMYZVPXQRLPKBM-GFCCVEGCSA-N	312.391	0.849	0	40	DCAB	
Cc1cccc2[nH]cc(CC(=O)N3CCOC[C@@H]3C(N)=O)c12	91784625	JLNCVMXSRSUYIE-CYBMUJFWSA-N	301.346	0.732	0	40	DCAB	
CN1N=C(C(=O)NCCc2ccc3c(c2)OCO3)CCC1=O	32210855	CBRWOBKUZMGQIO-UHFFFAOYSA-N	303.318	0.682	0	40	DCAB	
Nc1nc(N)nc(COC(=O)COc2ccc3c(c2)CCC3)n1	7089319	PPYOSXPRWAPFMI-UHFFFAOYSA-N	315.333	0.647	0	40	DCAB	
CO[C@H](c1ccccc1)c1nc2c([nH]1)c(=O)n(C)c(=O)n2C	8616177	QGFFRGDAWWLDQU-LLVKDONJSA-N	300.318	0.696	0	40	DCAB	
CS(=O)(=O)N1CCc2cc(C(=O)NC[C@@H]3CCOC3)ccc21	41373327	SUVCMOBKBADUPP-NSHDSACASA-N	324.402	0.775	0	40	DCAB	
O=C(CN1CCN(CCO)CC1)NCC1(c2ccccc2)CC1	42287247	UXWLPNSYNVKFKW-UHFFFAOYSA-N	317.433	0.444	0	40	DCAB	
NC(=O)CSCCC(=O)NC[C@@H]1COc2ccccc2O1	23081988	LVUVMGOOCYXFLE-SNVBAGLBSA-N	310.375	0.551	0	40	DCAB	
Cc1n[nH]c([C@@H]2CN(CC(=O)N(C)c3nccs3)CCO2)n1	76048727	KXJWPNNOIQQZKN-JTQLQIEISA-N	322.394	0.606	0	40	DCAB	
CCCN(CC(=O)NC(N)=O)C[C@H]1COc2ccccc2O1	26663546	CQYXHWDBGYUNEJ-NSHDSACASA-N	307.350	0.733	0	40	DCAB	
O=C(CSc1nnnn1C1CCCC1)NCC(=O)NC1CC1	44339007	HZQYLZHTXHAMKN-UHFFFAOYSA-N	324.410	0.275	0	40	DCAB	
C[C@H](C(=O)Nc1ccc(N2CCOCC2)nc1)S(C)(=O)=O	44936315	LOFXCUQONJEBNL-SNVBAGLBSA-N	313.379	0.290	0	40	DCAB	
Cc1cc(O[C@H](C)C(=O)NC(C(N)=O)C(N)=O)ccc1C(C)C	45063451	ALGCSDZZWVIDQC-SNVBAGLBSA-N	321.377	0.341	0	40	DCAB	
NC(=O)C1CCN(CC(=O)N[C@@H]2CCOc3ccccc32)CC1	48234308	GWAPEMRQAUZNME-CQSZACIVSA-N	317.389	0.824	0	40	DCAB	
O=c1nc(NCCN2CCOCC2)[nH]nc1-c1ccccc1	16675920	HBSSOIWCCZYDRH-UHFFFAOYSA-N	301.350	0.576	0	40	DCAB	
Cn1cnnc1SCC(=O)NC[C@H]1COc2ccccc2O1	8249626	GADRIEAAIHCJIF-JTQLQIEISA-N	320.374	0.863	0	40	DCAB	
Cc1n[nH]cc1CNC(=O)[C@H](Cc1ccccc1)n1cnnn1	76854777	TUAHNSVICAMPPN-AWEZNQCLSA-N	311.349	0.805	0	40	DCAB	
CC(=O)Nc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ncnn32)cc1	13721597	SUGKGNFTALIJMH-LLVKDONJSA-N	314.305	0.759	0	40	DCAB	
O=C(Cn1cnc2ccc(Cl)cc2c1=O)N1CCOCC1	5253747	GBAZBXMVSJVROM-UHFFFAOYSA-N	307.737	0.909	0	40	DCAB	
CCCCn1nnnc1CN[C@@H]1CCc2nc(CC)nn2C1	69819981	FDWLFGWHOGDAFP-LLVKDONJSA-N	304.402	0.732	0	40	DCAB	
CCc1nc2n(n1)C[C@H](NC[C@@H](O)COC[C@@H]1CCCO1)CC2	69895055	FCAQUUAXCUOSSW-MCIONIFRSA-N	324.425	0.301	0	40	DCAB	
CCN(CC)CC(=O)N1CCN([C@@H](C)C(=O)N2CCCC2)CC1	69529607	YEWHTPBVFSJYFV-HNNXBMFYSA-N	324.469	0.483	0	40	DCAB	
CCNC(=O)[C@@H](C)NC(=O)Cn1nnc(-c2ccc(C)cc2)n1	7019594	FOXQZPHYPJJXSK-LLVKDONJSA-N	316.365	0.289	0	40	DCAB	
Cc1ccc(CNC(=O)Cn2cnc3c(cnn3C)c2=O)cc1	8753541	AORRISGFDAKFFD-UHFFFAOYSA-N	311.345	0.755	0	40	DCAB	
O=C(CCn1cncn1)N[C@@H]1CCCN(c2ccccc2)C1=O	79311132	MIKGZZXOBLTVIQ-CQSZACIVSA-N	313.361	0.980	0	40	DCAB	
O=C(Cn1cn[nH]c1=O)Nc1cccc(N2CCOC2=O)c1	95469368	CTKZAANAMAOILG-UHFFFAOYSA-N	303.278	0.167	0	40	DCAB	
O=C(NCC1CC1)[C@@H]1CCCN(c2nccn3cnnc23)C1	95404337	NFEMODKUNBBNMG-GFCCVEGCSA-N	300.366	0.867	0	40	DCAB	
c1csc(N2CCCN(c3ccc4nnnn4n3)CC2)n1	89794301	VOZQDYDFXGAXOH-UHFFFAOYSA-N	302.367	0.693	0	40	DCAB	
CC(=O)Nc1nnc(S(=O)(=O)NCc2ccncc2)s1	36182634	OANNVUVYOBQRJX-UHFFFAOYSA-N	313.364	0.370	0	40	DCAB	
COc1cn(CC(=O)NCc2ccccn2)c(CO)cc1=O	71285795	YENAHNSPNZDLAE-UHFFFAOYSA-N	303.318	0.061	0	40	DCAB	
Cc1noc(C)c1C(=O)NC[C@]1(OCCO)CCSC1	1565519908	SOPMMQPCKKTSDV-CYBMUJFWSA-N	300.380	0.906	0	40	DCAB	
COCCNC(=O)[C@H]1CCC(=O)N1Cc1ccc2c(c1)OCO2	223354397	ZCXNYGPHAZBMIG-GFCCVEGCSA-N	320.345	0.669	0	40	DCAB	
O=C(CN1C(=O)CCC1=O)NC[C@](O)(c1ccco1)C1CC1	75154880	HYCGQADTYFHCRA-OAHLLOKOSA-N	306.318	0.142	0	40	DCAB	
CCNC(=O)[C@@H](C)NS(=O)(=O)CC1(C(=O)OC)CCCC1	519790819	PHTCPJXCRSEZGS-SNVBAGLBSA-N	320.411	0.164	0	40	DCAB	
COc1ncccc1CN1CC[C@@H]2[C@@H]1CC(=O)N2CCN(C)C	96183808	HRWNAQPZBGRSCQ-CABCVRRESA-N	318.421	0.827	0	40	DCAB	
O=C(c1csnn1)N1CCCn2cnc(COCCO)c2C1	96085065	LQIBPCGZNJZRKT-UHFFFAOYSA-N	323.378	0.290	0	40	DCAB	
CNC(=O)[C@H]1CNCCN1C(=O)Cn1c(C)cc2ccccc21	257219918	DIUZTTRHBMQAFR-OAHLLOKOSA-N	314.389	0.496	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(=O)COc2ccccc2F)CCN1C	257269083	MOMFPQLHYAUAGC-LBPRGKRZSA-N	309.341	0.093	0	40	DCAB	
Cc1n[nH]c(C)c1CC(=O)N1CC[C@@](O)(CN2CCCC2)C1	257333646	YCLKGZNIOWVHPK-MRXNPFEDSA-N	306.410	0.628	0	40	DCAB	
C[C@@]12C[C@H](CN)N(C(=O)Cn3ccnc3)[C@@H]1CCCC[C@H]2O	257279017	OEQFDSKYMWLSME-IXYNUQLISA-N	306.410	0.753	0	40	DCAB	
Cc1nn(C)c(F)c1S(=O)(=O)N1CCC(CC(=O)O)CC1	252482475	DGMGFQZUYRSLDL-UHFFFAOYSA-N	319.358	0.743	0	40	DCAB	
O=C(CCn1ccnc1)N1CCO[C@@H](CCc2ccncn2)C1	257234854	GVJGKWPANTVHEO-HNNXBMFYSA-N	315.377	0.923	0	40	DCAB	
CN(C)C[C@]1(O)CCN(C(=O)Cn2cnc3ccccc32)C1	257235478	GYAOSTMGEDBBBZ-MRXNPFEDSA-N	302.378	0.561	0	40	DCAB	
COC(=O)CCCC(=O)NCCN1C(=O)c2cccnc2C1=O	390828654	BNIOOCPEQUKQJS-UHFFFAOYSA-N	319.317	0.137	0	40	DCAB	
Cn1nc(C(=O)NCc2nccnc2-c2ccco2)ccc1=O	390831047	PHWBTBSLSOUPHP-UHFFFAOYSA-N	311.301	0.760	0	40	DCAB	
CNCC(=O)N1CCO[C@@](CO)(Cc2ccc(Cl)cc2)C1	585269310	OUSXZHUEOJRGQK-HNNXBMFYSA-N	312.797	0.692	0	40	DCAB	
COC[C@]1(CC(N)=O)CCCN1C(=O)c1ccc2c(c1)OCO2	585278107	LRXOTDRXAONOQQ-MRXNPFEDSA-N	320.345	0.912	0	40	DCAB	
CC(=O)N1CCO[C@](COc2ccc(F)cc2)(CC(N)=O)C1	585283404	FAXYUJOIKKSGKW-OAHLLOKOSA-N	310.325	0.697	0	40	DCAB	
COc1ncc(CN2C[C@H](c3ccccc3)[C@@H](O)[C@H]2CO)cn1	585293522	YPCHOPLBWCTYIK-BZUAXINKSA-N	315.373	0.806	0	40	DCAB	
COC(=O)[C@@H]1C(=O)[C@@H](C(=O)OC)[C@@H]2CCCC3CCC[C@@H]1N32	5759403	PUSOSPKVIFCHMP-CYDGBPFRSA-N	309.362	0.923	0	40	DCAB	
CCCc1cc(=O)[nH]c2nnc(SCC(=O)NC(C)C)n12	4250294	HTFJGHPTHMNBPW-UHFFFAOYSA-N	309.395	0.987	0	40	DCAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)CCCc1cn[nH]c1	643586208	HZNKZYWWZCTGQR-NFAWXSAZSA-N	311.382	0.620	0	40	DCAB	
CN(C)c1ccnc(N2CCN(c3ncncc3F)CC2)n1	1889078079	GAOCHJBHVYKSJT-UHFFFAOYSA-N	303.345	0.798	0	40	DCAB	
COC[C@H]1CN(C(=O)c2cc(OC)no2)Cc2cn(C)nc21	1146935324	SESWRQNNQGRGES-SNVBAGLBSA-N	306.322	0.803	0	40	DCAB	
COc1ccc(CCNC(=O)Cn2cnc(C)cc2=O)cc1	38509503	DBSDOBRDZFROOG-UHFFFAOYSA-N	301.346	0.919	0	40	DCAB	
Cn1cc(S(=O)(=O)NC[C@](C)(O)Cc2ccsc2)cn1	618256429	IEQACPIHJJWGIQ-GFCCVEGCSA-N	315.420	0.754	0	40	DCAB	
CC(=O)c1cccc(CN2C[C@H](O)[C@@H](N3CCOCC3)C2)c1	20202530	XOGJLKMHXQXBAJ-IRXDYDNUSA-N	304.390	0.767	0	40	DCAB	
Cc1cc2nc(Cl)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2cc1C	1711740	PBPXFLSTTJFFOD-RNJOBUHISA-N	312.753	0.918	0	40	DCAB	
COc1cc(OC)nc(NC(=O)CSc2nc(C)n[nH]2)n1	11710156	VYLMCEUHLTZZRV-UHFFFAOYSA-N	310.339	0.651	0	40	DCAB	
N=C(N)NCCC[C@@H](NC(=S)Nc1ccccc1)C(=O)O	2290400	BDVWKLYXHUUZSI-SNVBAGLBSA-N	309.395	0.689	0	40	DCAB	
O=C(NCCN1CCOCC1)[C@@H]1CC(=O)N(C2CCCC2)C1	21351247	MUSYIWXAQQIUCY-CYBMUJFWSA-N	309.410	0.226	0	40	DCAB	
CN(CC(=O)NCc1cnn(-c2ccccc2)c1)S(C)(=O)=O	46327044	RMSKCPVLKKVWCD-UHFFFAOYSA-N	322.390	0.380	0	40	DCAB	
O=C(NCc1nnc2n1CCCCC2)N[C@@H]1CCCCNC1=O	89819332	MJETVQHVIBCSKU-LLVKDONJSA-N	320.397	0.472	0	40	DCAB	
Cc1cc(C(=O)N[C@@H]2CCS(=O)(=O)C2)c2c(C)noc2n1	54400484	HEAALYLDZJZOBK-SECBINFHSA-N	309.347	0.757	0	40	DCAB	
CSc1nnc(NC(=O)CSc2nnnn2C)s1	12323070	OCMHMFYNJCCDKK-UHFFFAOYSA-N	303.398	0.514	0	40	DCAB	
O=C(O)CN1C(=O)S[C@@H](CC(=O)Nc2nccs2)C1=O	1889460	MMCKQJDWAUYXKX-YFKPBYRVSA-N	315.332	0.620	0	40	DCAB	
COC(=O)c1c(C)[nH]c(C(=O)CN2CCC(C(N)=O)CC2)c1C	58167693	UDVDQIRUWICZCA-UHFFFAOYSA-N	321.377	0.798	0	40	DCAB	
Cc1ccc(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)nc1	58225634	XYCMRKATITXHGP-SNVBAGLBSA-N	300.405	0.785	0	40	DCAB	
CNC(=O)[C@H]1CN(CCn2ccccc2=O)c2ccccc2O1	58231794	NGLDPFCIOUBUQE-OAHLLOKOSA-N	313.357	0.862	0	40	DCAB	
NC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCN(C3CC3)C2)cc1	44935868	DVKWDFHYPXTUCR-LLVKDONJSA-N	323.418	0.548	0	40	DCAB	
COC(=O)c1c(S[C@H]2CCCCNC2=O)nc(=O)[nH]c1C	70004849	OMBGFGAHSLNGIN-QMMMGPOBSA-N	311.363	0.626	0	40	DCAB	
CCCn1c(N)c(C(=O)CN2CCCC[C@H]2C)c(=O)n(C)c1=O	3565035	SPXDTWKXOONXED-LLVKDONJSA-N	322.409	0.596	0	40	DCAB	
CNC(=O)NC(=O)CN1CCN(c2cccc(Cl)c2)CC1	38437517	AJPUWTQGTBEBQO-UHFFFAOYSA-N	310.785	0.918	0	40	DCAB	
C[C@@]1(C(=O)N2CCCN(CC(N)=O)CC2)CC1(Cl)Cl	49090347	MCQQUICKVYHSRU-NSHDSACASA-N	308.209	0.590	0	40	DCAB	
COC(=O)C1=NN[C@H]2C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@@H]12	18159128	WNGPSKSMZMUCIF-NXEZZACHSA-N	321.720	0.639	0	40	DCAB	
Cc1ccc(F)cc1-n1ccn(CC(=O)NC(C)C)c(=O)c1=O	67320350	LEPAIRXXEPQPBZ-UHFFFAOYSA-N	319.336	0.971	0	40	DCAB	
COCCNC(=O)CNC(=O)[C@H]1C[C@@H]1c1c(F)cccc1F	96407453	WBCXQFNEBBXAFS-UWVGGRQHSA-N	312.316	0.947	0	40	DCAB	
CC(C)S(=O)(=O)[C@H](C)C(=O)N1CCC[C@@H](n2cncn2)C1	75583603	BZAKTUKRWBOISQ-VXGBXAGGSA-N	314.411	0.653	0	40	DCAB	
C[C@@H](OC(=O)C[C@](C)(O)C(F)(F)F)C(=O)N1CCOCC1	71916808	AZOJXLOGQRJYGC-KCJUWKMLSA-N	313.272	0.480	0	40	DCAB	
COC(=O)c1ccccc1NC(=O)N[C@H]1CCS(=O)(=O)C1	72220555	PMEUYBBLUKWLBA-VIFPVBQESA-N	312.347	0.782	0	40	DCAB	
CONC(=O)C1(NC2=NS(=O)(=O)c3ccccc32)CCCC1	97212485	ZCZGFMNCCLFESF-UHFFFAOYSA-N	323.374	0.716	0	40	DCAB	
O=C(NC[C@@H](O)CN1CCOCC1)[C@@H]1CCCc2sccc21	95442304	ZGCWALOTDZFAIU-TZMCWYRMSA-N	324.446	0.977	0	40	DCAB	
O=C(O)[C@H]1COCCN1C(=O)COc1ccc(F)cc1F	88373966	UGRJRUUNYPFOPJ-SNVBAGLBSA-N	301.245	0.656	0	40	DCAB	
O=C([C@@H]1C[C@@H]2OCC[C@@H]2N1)N1CCN(c2ncccc2F)CC1	1553425039	RMZNEGVGVVMNIT-IHRRRGAJSA-N	320.368	0.389	0	40	DCAB	
CC(=O)N1Cc2ccccc2OC2(CCN(CC(N)=O)CC2)C1	72394427	CYUBWUQZOWPIEB-UHFFFAOYSA-N	317.389	0.747	0	40	DCAB	
Nc1nc2c(s1)CN(C(=O)[C@@H]1CC3(CCNCC3)CN1)CC2	72144081	LVUOFOGXRBZNKN-NSHDSACASA-N	321.450	0.342	0	40	DCAB	
O=C(c1ccc[n+]([O-])c1)N1CCc2nc3ccccn3c(=O)c2C1	225777494	OOILNXVYHARYLF-UHFFFAOYSA-N	322.324	0.526	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@]1(CN)C(=O)O	242495735	GOWUMOXBLFACIF-BZPMIXESSA-N	313.375	0.625	0	40	DCAB	
Nc1nc(N)c2c(n1)O[C@@]1(CCN(Cc3cscn3)C1)C2	257243451	IGZUFAZRNCFXMS-ZDUSSCGKSA-N	304.379	0.677	0	40	DCAB	
Cc1nnc(CNC(=O)c2ccnc(O[C@H]3CCOC3)c2)o1	252485355	GSAIHTMZUWTHGN-NSHDSACASA-N	304.306	0.871	0	40	DCAB	
Cc1nc(O)cc([C@@H]2COCCN2C(=O)Cc2nonc2C)n1	257342728	ZPXAKVXINPKYHB-LBPRGKRZSA-N	319.321	0.325	0	40	DCAB	
O=C(O)Cn1cnc(NC(=O)Cn2ccc(C(F)(F)F)n2)n1	647780786	NGVCHTIXDUAGPS-UHFFFAOYSA-N	318.215	0.217	0	40	DCAB	
CCCN(Cc1ccc2nc[nH]c2c1)[C@@H]1COC[C@@H](O)[C@H]1O	585290970	JNIXRRMODNFWNX-OAGGEKHMSA-N	305.378	0.896	0	40	DCAB	
Cn1cc(CN2Cc3ncn(C)c3[C@H](C(=O)NC3CC3)C2)cn1	585110846	PQETVEYAVMEZML-CYBMUJFWSA-N	314.393	0.532	0	40	DCAB	
COCCOc1ccc(S(=O)(=O)N2CC[C@@H](CN)C2)cc1	50246450	MOTIQBGKEACAHX-LBPRGKRZSA-N	314.407	0.681	0	40	DCAB	
COC[C@]1(C)NC(=O)N(C[C@@H](O)COc2cccc(C)c2)C1=O	69418774	HKQHITDFCLXJOJ-WBMJQRKESA-N	322.361	0.692	0	40	DCAB	
C[C@@H](Cc1ccccc1)C(=O)N1CC[C@]2(C1)NC(=O)NC2=O	72290633	CXTFDVUUKXXHAL-MEDUHNTESA-N	301.346	0.676	0	40	DCAB	
Cn1cnc(S(=O)(=O)NCCCN2CCCC2=O)c1Cl	27967705	JVYBLHGIWIPGNV-UHFFFAOYSA-N	320.802	0.364	0	40	DCAB	
CC(=O)N1CCC(NS(=O)(=O)c2ncn(C)c2Cl)CC1	37984295	LXOBFZBTIONQGM-UHFFFAOYSA-N	320.802	0.363	0	40	DCAB	
CCn1ncc(C(=O)N2CC[C@]3(COCC(=O)N(C)C3)C2)c1C	2037985365	HLJXZZXJORNZMD-MRXNPFEDSA-N	320.393	0.532	0	40	DCAB	
CN(C)Cc1noc2c1C[C@H](NC(=O)c1ccnn1C)CC2	2055730334	XFVBXTPQBCZGFX-SNVBAGLBSA-N	303.366	0.757	0	40	DCAB	
Cc1nc([C@H]2CC[C@@H](O)[C@H](NC(=O)c3cnccn3)C2)n(C)n1	2332241693	WCWWUIOWDRWRQP-DMDPSCGWSA-N	316.365	0.341	0	40	DCAB	
CC(C)n1c(Br)nc2c1c(=O)n(C)c(=O)n2C	93619	OYOSTJSOFBEGON-UHFFFAOYSA-N	301.144	0.777	0	40	DCAB	biogenic
Cc1nn2cccnc2c1C(=O)N1CCN(C(=O)C(C)C)CC1	40554916	NMMMKVHBGFZISN-UHFFFAOYSA-N	315.377	0.978	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCC(=O)NCc2ccncc2)cc1	982983	DQCNBOJRUXZKBI-UHFFFAOYSA-N	319.386	0.985	0	40	DCAB	
CC[C@H]1CCCCN1S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	4337534	RNPLDGOFLWGKMG-JTQLQIEISA-N	315.395	0.037	0	40	DCAB	
CCSc1nc2[nH]c(CSc3nnnn3C)cc(=O)n2n1	100071847	PAPOXTSNPCDUTR-UHFFFAOYSA-N	324.395	0.345	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CCOCC2)c(CC(=O)O)c1	21957603	YXTJOEXINQQSJV-UHFFFAOYSA-N	315.347	0.343	0	40	DCAB	
C[C@H]1CCCN(C(=O)Cn2nnn(-c3ccccc3)c2=O)C1	8251141	BKFJARWFXYXXCU-LBPRGKRZSA-N	301.350	0.688	0	40	DCAB	
CC(C)[C@@H](CNC(=O)[C@@H](C)n1cncn1)N1CCN(C)CC1	42582859	AEAHNJNIXDMMPG-ZIAGYGMSSA-N	308.430	0.227	0	40	DCAB	
CC(C)NC(=O)C(=O)N1CCN(C(=O)C[C@@H]2C=CCC2)CC1	54481405	KJBQRXOZINHIJV-CYBMUJFWSA-N	307.394	0.538	0	40	DCAB	
Cn1cc(NC(=O)CCc2ccc(S(N)(=O)=O)cc2)cn1	47530079	UBXBSLHXMNBXEQ-UHFFFAOYSA-N	308.363	0.639	0	40	DCAB	
CNS(=O)(=O)c1cccc(CNC(=O)c2cccnc2)c1	27347141	YIOIKPAMTREGOE-UHFFFAOYSA-N	305.359	0.920	0	40	DCAB	
Cc1ccc(S(=O)(=O)Cc2nc(N)nc(N(C)C)n2)cc1	44947289	CTGIJEGHMJJMLO-UHFFFAOYSA-N	307.379	0.802	0	40	DCAB	
C[C@H](NC(=O)CCn1cnc2c(cnn2C)c1=O)[C@H]1CCCO1	27891911	DSLKDYUAQQDANK-CMPLNLGQSA-N	319.365	0.204	0	40	DCAB	
CNC(=O)NC(=O)[C@@H](C)N1CCN(C(=O)C2CCCCC2)CC1	58368888	QDBADEJUUGZRCA-GFCCVEGCSA-N	324.425	0.555	0	40	DCAB	
COc1ccc(OCc2noc(CN3CCNC(=O)C3)n2)cc1	28637343	QSZWMLBAYLZJDZ-UHFFFAOYSA-N	318.333	0.589	0	40	DCAB	
C[C@@H](OC(=O)c1ccc2c(c1)OCC(=O)N2)C(=O)NC1CC1	12785690	QDCMIZLUDYGDBV-MRVPVSSYSA-N	304.302	0.841	0	40	DCAB	
CC1CCN(C(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)CC1	12821786	RODBYOWDCXJQBU-UHFFFAOYSA-N	316.361	0.504	0	40	DCAB	
Cc1nnc2n1CCN(CCS(=O)(=O)c1ccccc1)C2	69528324	YRVOVIQLOJLIJE-UHFFFAOYSA-N	306.391	0.876	0	40	DCAB	
C[C@H](C(=O)N1CCCN(c2cccnn2)CC1)n1cccn1	69877314	VFOXUAYFMPDYFN-CYBMUJFWSA-N	300.366	0.973	0	40	DCAB	
O=C(CN1C(=O)CCC1=O)N1CCN(Cc2ccoc2)CC1	92147865	VJRBXEDADFTPRK-UHFFFAOYSA-N	305.334	0.073	0	40	DCAB	
C[C@]1(c2ccc3c(c2)CCC3)NC(=O)N(CCC(N)=O)C1=O	7206610	WUJYABNTVHVYOB-MRXNPFEDSA-N	301.346	0.818	0	40	DCAB	
CCOC(=O)c1c(C)oc2ncn(CC(=O)N(C)C)c(=O)c12	7553440	BSKCIIJCHFCMGM-UHFFFAOYSA-N	307.306	0.563	0	40	DCAB	
Cc1nn(C)c(Cl)c1[C@H]1CCCN1C(=O)c1nc(=O)[nH][nH]1	75604420	XCSHSEWGQTUZQI-SSDOTTSWSA-N	310.745	0.771	0	40	DCAB	
CCOC(=O)NCCNC(=O)NCc1cn2c(n1)CCCC2	72268163	BCTXHKUYJCOBOG-UHFFFAOYSA-N	309.370	0.765	0	40	DCAB	
CCCCN(CC(N)=O)c1nn2c(=O)cc(CC)nc2s1	84744376	PZNFWRNCEAPHNG-UHFFFAOYSA-N	309.395	0.805	0	40	DCAB	
CCN1C(=O)N[C@](C)([C@H]2CCCN(CCn3cncn3)C2)C1=O	95402604	HTRKHEFNVIMKFV-SWLSCSKDSA-N	320.397	0.321	0	40	DCAB	
Cc1cc([C@@H]2CCCN(CCCNS(C)(=O)=O)C2)n[nH]1	89599037	QSMFJUIECIFONH-GFCCVEGCSA-N	300.428	0.837	0	40	DCAB	
CCOC(=O)[C@]1(F)CN(C(=O)[C@H]2CCCOC2)CC12COC2	521394388	YAYQRFWNHIUDPT-XHDPSFHLSA-N	315.341	0.543	0	40	DCAB	
Cc1cc(C(=O)NCc2ccncc2)nc(N2CCOCC2)n1	71195510	DNCCAYSKGUQSPM-UHFFFAOYSA-N	313.361	0.947	0	40	DCAB	
COC(=O)[C@@H]1C[C@@H](O)CN1Cc1cnn(C)c1C(F)(F)F	185537495	KBNFIHJSYLCNFZ-BDAKNGLRSA-N	307.272	0.547	0	40	DCAB	
O=C(CN1CCN(C(=O)NC2CCCCC2)CC1)[C@H]1CCCN1	35191198	NICMVNKSTZDHFA-OAHLLOKOSA-N	322.453	0.967	0	40	DCAB	
COCC(=O)N1CCC[C@@H]1c1cc(CCC(N)=O)nc(C)n1	72366639	UYWVKQSUDDPDIE-CYBMUJFWSA-N	306.366	0.513	0	40	DCAB	
C[C@@H](O)[C@H]1CCN(c2cc(N3CCC(C(=O)O)CC3)ncn2)C1	564089946	KTUFGRPSDKJKPY-YPMHNXCESA-N	320.393	0.985	0	40	DCAB	
CNS(=O)(=O)c1ccc([C@@H](C)N[C@H](C)C(=O)OC)cc1	181042761	PSBJUSMRMAQOQD-NXEZZACHSA-N	300.380	0.807	0	40	DCAB	
CNS(=O)(=O)N1CCC(c2nc(-c3ccon3)no2)CC1	329580381	LARGUHWVLMAVMC-UHFFFAOYSA-N	313.339	0.368	0	40	DCAB	
CC(=O)N1CCC(NC(=O)c2ccccc2S(C)(=O)=O)CC1	44891414	UYCOXHDHQSUNOB-UHFFFAOYSA-N	324.402	0.831	0	40	DCAB	
C[C@@H](C1CC1)N(C)S(=O)(=O)NCc1nnc2ccccn12	88767926	QPWXOFPDRHZEQX-JTQLQIEISA-N	309.395	0.794	0	40	DCAB	
O=C(NC[C@@H]1CCCN2CCCC[C@H]12)C(=O)Nc1ccn[nH]1	49543683	FMOHRHZYUWIUEQ-NWDGAFQWSA-N	305.382	0.729	0	40	DCAB	biogenic
NC(=O)Cn1nc(-c2ccccc2Cl)cc(C(=O)O)c1=O	225962834	VALWPBXABIGZAV-UHFFFAOYSA-N	307.693	0.747	0	40	DCAB	
Cc1n[nH]c2ncc(NC(=O)[C@@H](C)N3CCN(C)CC3)cc12	90417657	GXHSSLNYPZLHET-LLVKDONJSA-N	302.382	0.841	0	40	DCAB	
CN(C)CC(=O)N1CCC2(CC1)C(=O)N(CC1CC1)CCN2C	96230127	GEOSMDBOLAEMJI-UHFFFAOYSA-N	322.453	0.093	0	40	DCAB	
O=C(CO)N1CC[C@@H]2CN(C(=O)c3ccsc3)CCO[C@@H]2C1	96249884	NIQKSXRFUNMNEB-DGCLKSJQSA-N	324.402	0.430	0	40	DCAB	
CS(=O)(=O)N[C@H]1CCCN(c2nc(C3CC3)ns2)C1	92607269	RNGVZXLGXQWKNN-VIFPVBQESA-N	302.425	0.934	0	40	DCAB	
O=C(c1ccco1)N1C[C@H]2CN(CCN3CCCC3)C(=O)[C@H]2C1	96090621	FWSQTQXHGZIEBP-KGLIPLIRSA-N	317.389	0.906	0	40	DCAB	
COCC(=O)N1Cc2nccn2C[C@@H](CN2CCCC2=O)C1	96188471	OTPOYNXKZIKOJE-LBPRGKRZSA-N	306.366	0.110	0	40	DCAB	
Cc1ccccc1-c1noc(=O)n1Cc1nnc2n1CCOC2	333304217	UDTKWHMHHWAORL-UHFFFAOYSA-N	313.317	0.982	0	40	DCAB	
CS(=O)(=O)N1CCO[C@@H]2CN(Cc3ccsc3)C[C@@H]2C1	96108010	QYYWJVAPMHYYAB-CHWSQXEVSA-N	316.448	0.840	0	40	DCAB	
Cc1cc(S(=O)(=O)N2CC[C@@H](S(C)(=O)=O)C2)ccc1F	96025298	FOUOGOIRHUEFPZ-LLVKDONJSA-N	321.395	0.942	0	40	DCAB	
CC1(C)NC(=O)N(CC(=O)N2CC[C@H](c3ccn[nH]3)C2)C1=O	257310689	UGCZMIYFKUYDJF-VIFPVBQESA-N	305.338	0.056	0	40	DCAB	
CC(=O)N[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)C[C@H]1O	257343831	ZUPNKUDJYGKRIM-VXGBXAGGSA-N	318.782	0.210	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CC[C@@](O)(CN2CCCC2)C1	257289856	QALSSFDHSSMOJG-CYBMUJFWSA-N	305.444	0.106	0	40	DCAB	
Cc1nc([C@@H]2CCCN2S(=O)(=O)N(C)C)cc(N(C)C)n1	257207466	BHXAYOXXUICGCX-LBPRGKRZSA-N	313.427	0.794	0	40	DCAB	
CCN(CC)C[C@]1(O)CN(C(=O)Cc2ccccc2)CC[C@H]1O	585284387	FHQVVTQXLZJXGS-AEFFLSMTSA-N	320.433	0.895	0	40	DCAB	
CC1(C)CNC(=O)[C@H]1NS(=O)(=O)CCc1ccccc1F	585094120	CWQKEOAJXHBKHJ-GFCCVEGCSA-N	314.382	0.812	0	40	DCAB	
Cc1ccccc1CCNS(=O)(=O)c1cc(C(N)=O)n(C)c1	44761836	PDEVQWOIONGHHT-UHFFFAOYSA-N	321.402	0.953	0	40	DCAB	
NC(=O)[C@@H]1CCN(C(=O)NC[C@H]2COc3ccccc3C2)C1	45128401	ZNTBVRANKBHUPT-WCQYABFASA-N	303.362	0.755	0	40	DCAB	
COC(=O)C[C@H]1C(=O)NCCN1Cc1cc(C)c(C(=O)OC)o1	46503172	IZXMEHCJOYEOHQ-NSHDSACASA-N	324.333	0.238	0	40	DCAB	
CCOC(=O)COc1cccc(B(O)OC(C)(C)C(C)(C)O)c1	169980686	MAEPUAMDWPBCCL-UHFFFAOYSA-N	324.182	0.882	0	40	DCAB	
COCC[C@@](C)(O)CNC(=O)Cn1c(=O)oc2ccccc21	174900131	FFEYLCIUTOGYNX-OAHLLOKOSA-N	308.334	0.498	0	40	DCAB	
COCCNS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)(C)O2	12187638	LGMRPYZLQXHYGY-UHFFFAOYSA-N	314.363	0.721	0	40	DCAB	
COCCC(=O)N1CCC[C@H](c2ncc3c(n2)CCNC3)C1	19593143	GUHHIRUPVSVJGC-LBPRGKRZSA-N	304.394	0.865	0	40	DCAB	
CCN(C[C@H](O)CN)S(=O)(=O)c1ccc(Cl)c(C)c1	19685657	KNPIKYQTLGQOOV-SNVBAGLBSA-N	306.815	0.979	0	40	DCAB	
CO[C@@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](NC(C)=O)[C@@H]1O	5181583	SZNIHFUZKXFSMY-OSLXHZNNSA-N	323.345	0.338	0	40	DCAB	
CC(C)N1C[C@]2(CCN(C(=O)c3cn(C)cn3)C2)COCC1=O	2037985146	YULAMVFYJFQIKG-MRXNPFEDSA-N	320.393	0.520	0	40	DCAB	
Cn1cc(N2CC(N3C[C@H]4CCC[C@@H]4C3)C2)c(=O)n(C)c1=O	2298168896	JLUDJXYROJEVLH-VXGBXAGGSA-N	304.394	0.005	0	40	DCAB	
CNC(=O)NC(=O)CCn1nnc(-c2ccc(Cl)cc2)n1	31655487	BPIAMQLUWQNHMZ-UHFFFAOYSA-N	308.729	0.839	0	40	DCAB	
O=C(Cn1cc(Br)ccc1=O)NC[C@@H]1CCCO1	40457390	PMMUPPCXMLZSHQ-JTQLQIEISA-N	315.167	0.906	0	40	DCAB	
Cc1cc(CN2CCN(C(=O)c3ccc(=O)[nH]n3)CC2)on1	40475603	KNNXBGMHZLCHEI-UHFFFAOYSA-N	303.322	0.024	0	40	DCAB	
CCN(CC(=O)NC)C(=O)[C@H]1CC(=O)N(c2ccc(C)cc2)C1	40539442	IETQWFIYABLBHX-ZDUSSCGKSA-N	317.389	0.942	0	40	DCAB	
O=C(NCc1nnc2n1CCC2)N1CCC[C@@H](N2CCCC2)C1	89819058	GBYGTHRXHTTYJD-CYBMUJFWSA-N	318.425	0.994	0	40	DCAB	
Cc1nn(C)c(C)c1CNc1c(NCCCN(C)C)c(=O)c1=O	101687545	VUVGIZUMFAIABV-UHFFFAOYSA-N	319.409	0.609	0	40	DCAB	
O=C(CCN1CCC[C@H](O)C1)NC(=O)NCc1ccccc1	29926182	PFZLCECLXXPONT-AWEZNQCLSA-N	305.378	0.859	0	40	DCAB	
CCc1nnc(NC(=O)CCCN2C(=O)CN(C)C2=O)s1	8326960	NCNRDAOEFZXYAY-UHFFFAOYSA-N	311.367	0.713	0	40	DCAB	
CCOC(=O)CN1C(=O)C(=O)N(Cc2cccc(F)c2)C1=O	4060275	CDSJZWGVUZAITO-UHFFFAOYSA-N	308.265	0.680	0	40	DCAB	
CC(C)CN1C[C@H](C(=O)N[C@@H]2CCc3nccn3C2)CC1=O	65463245	WNRFVCLZDNZXLQ-CHWSQXEVSA-N	304.394	0.819	0	40	DCAB	
COc1ccnc(N2CCN(C(=O)C[C@H]3CCCO3)CC2)n1	65494418	IAPXRHOUQNZXDG-GFCCVEGCSA-N	306.366	0.703	0	40	DCAB	
NC(=O)Cn1cc(NC(=O)N2CCc3ccc(O)cc3C2)cn1	65408965	ZGEABSMXZZRZND-UHFFFAOYSA-N	315.333	0.664	0	40	DCAB	
O=C(Cn1c(=O)[nH]c(=O)c2ccccc21)Nc1nncs1	22705093	BWZJJZPTJZONRD-UHFFFAOYSA-N	303.303	0.180	0	40	DCAB	
CNC(=O)NC(=O)[C@H](C)Sc1nnnn1-c1ccccc1	5652124	IXNWUKWYQRLHPI-QMMMGPOBSA-N	306.351	0.599	0	40	DCAB	
N=c1sccn1CC(=O)Nc1cccc(S(N)(=O)=O)c1	7157008	IUJJJPPEFGFECL-UHFFFAOYSA-N	312.376	0.315	0	40	DCAB	
CCn1c(=O)n(COC)c(=O)c2c3c(cnc21)C(=O)CCC3	22610539	HGLDFJLAZLXZHT-UHFFFAOYSA-N	303.318	0.701	0	40	DCAB	
O=S(=O)(c1cnn(-c2ccccc2F)c1)N1CC[C@@H](O)C1	89821320	FZEWGCBQEDQXBB-SNVBAGLBSA-N	311.338	0.767	0	40	DCAB	
COc1ccc(-c2nc(CNS(=O)(=O)N(C)C)n[nH]2)cc1	83851278	JVOZYFVNKNGBNG-UHFFFAOYSA-N	311.367	0.376	0	40	DCAB	
CC[C@H]1CN(C(=O)COc2cc(C)on2)CCN1CCOC	89949224	DTANAPLMJYAHRH-ZDUSSCGKSA-N	311.382	0.931	0	40	DCAB	
NC(=O)N1CCC[C@H](C(=O)N2CCC[C@H](n3cncn3)C2)C1	72234746	FWMJLUYYWBHAQY-RYUDHWBXSA-N	306.370	0.232	0	40	DCAB	
CCOC[C@@H](O)CN1CCN(C(=O)c2cn[nH]c2CC)CC1	72269663	KODDLTOVMDWWJA-LBPRGKRZSA-N	310.398	0.127	0	40	DCAB	
Cn1cc(CCN2CCC[C@@H](c3cc(C(N)=O)[nH]n3)C2)cn1	95402702	BDMZUTVHNDQQDC-GFCCVEGCSA-N	302.382	0.664	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc(-c2ccco2)[nH]c1=O	75124843	NJHXPPIVDYEDII-VIFPVBQESA-N	322.342	0.552	0	40	DCAB	
Cc1cc(CN2C[C@@H](F)C[C@H]2CNCc2cnnn2C)on1	548022820	QLLWIRLBPPNOMG-RYUDHWBXSA-N	308.361	0.814	0	40	DCAB	
Cc1nc(N)n(CC(=O)NCc2ccc(F)cc2)c(=O)c1C	49411035	WXKABGXSCIPNRZ-UHFFFAOYSA-N	304.325	0.898	0	40	DCAB	
CC[C@@](C)(CNC(=O)CNC(=O)C(C)(C)C)N1CCOCC1	40089357	IKBHWJJEKMVCPP-INIZCTEOSA-N	313.442	0.766	0	40	DCAB	
Cc1nc(CNC(=O)NCC[C@@H](N)Cc2ccccc2)n[nH]1	1579837806	MAYLIHUTVYQWRC-CYBMUJFWSA-N	302.382	0.872	0	40	DCAB	
COC(=O)c1cc(S(=O)(=O)N(C)Cc2nnc[nH]2)cs1	225449776	CCJVSOFBTDSSMN-UHFFFAOYSA-N	316.364	0.474	0	40	DCAB	
COC(=O)c1cc(-n2cnnc2)ccc1N1CCN(C)CC1	226277675	QMBCWMIGJUWUBF-UHFFFAOYSA-N	301.350	0.806	0	40	DCAB	
CCN1CC2(CN(Cc3cccnc3)C[C@@H]3C[C@@H](O)CN32)C1	514290037	RQZUQWNNZQXBLC-JKSUJKDBSA-N	302.422	0.407	0	40	DCAB	biogenic,in-vitro
CCS(=O)(=O)N1CC[C@H]2[C@@H]1CC(=O)N2Cc1cccc(C)n1	96054047	FBLTWAOVUGBGCK-KBPBESRZSA-N	323.418	0.915	0	40	DCAB	
CC(=O)N1CCC2(CC1)C(=O)NCCN2Cc1csc(C)n1	96077192	NIKJMJCMPKVRPL-UHFFFAOYSA-N	322.434	0.764	0	40	DCAB	
C[C@@H]1CCCN(c2ncc3c(n2)[C@H]2CNC[C@H]2S(=O)(=O)C3)C1	96251988	AJUHZRLXWSEELD-KGYLQXTDSA-N	322.434	0.697	0	40	DCAB	
O=C1C[C@@H]2[C@H](CCN2C(=O)c2ccncc2)N1c1cncnc1	96245961	PLARVHJFTFZJHL-UONOGXRCSA-N	309.329	0.892	0	40	DCAB	
O=C1CCCN1C[C@@H]1CN(S(=O)(=O)C2CC2)Cc2cncn21	248073251	ZBPYLKXRCRULEK-GFCCVEGCSA-N	324.406	0.354	0	40	DCAB	
O=C(Cn1cncn1)N1C[C@H]2CC[C@@H](Oc3cccnc3)[C@H]2C1	257309541	UBIADNUCPSWYTL-VHDGCEQUSA-N	313.361	0.989	0	40	DCAB	
COC(=O)N1CCC(CNC(=O)C(=O)Nc2cccnc2)CC1	43941794	HJJIOEHKHGCUSV-UHFFFAOYSA-N	320.349	0.615	0	40	DCAB	
CS(=O)(=O)N[C@H]1CCCN(CC(=O)N2CCCCCC2)C1	52669131	TYMQYAMQVQOXHL-ZDUSSCGKSA-N	317.455	0.403	0	40	DCAB	
CCOC(=O)C1=C(CSc2cccc[n+]2[O-])NC(=O)N[C@H]1C	58342229	RMRBQMQPMMXUBL-VIFPVBQESA-N	323.374	0.931	0	40	DCAB	
CC(C)S(=O)(=O)N1CC[C@H](NCc2ncc[nH]2)[C@@H](C)C1	72300645	UAOBDCVLQCXGGF-RYUDHWBXSA-N	300.428	0.948	0	40	DCAB	
Cc1[nH]c(=O)c(C(=O)N[C@H](C)CCO)cc1Br	97165512	CDZDDJAUKIGNHV-ZCFIWIBFSA-N	303.156	0.947	0	40	DCAB	
COc1c(C)cccc1C(=O)NC(=S)Nc1nnn(C)n1	558160	ZBCCOOYZOMSFNP-UHFFFAOYSA-N	306.351	0.654	0	40	DCAB	
O=C(Cn1ncc2cccn2c1=O)NCc1ccc(F)cc1	12156253	NJRKTQBFQNFABR-UHFFFAOYSA-N	300.293	0.952	0	40	DCAB	
O=C(OCC(=O)N1CCCC1=O)c1n[nH]c(=O)c2ccccc12	5183416	POBXBCLJBSXXFC-UHFFFAOYSA-N	315.285	0.229	0	40	DCAB	
COc1cc(OC)cc(C(=O)NCC(=O)N2CCO[C@H](C)C2)c1	9854096	STGRUXPZZBMZKG-LLVKDONJSA-N	322.361	0.681	0	40	DCAB	
COc1nc(OC)nc(N2CCC[C@@H](NC(=O)C3CC3)C2)n1	1889090370	UFKKIMAINYKLAO-SNVBAGLBSA-N	307.354	0.384	0	40	DCAB	
CCS(=O)(=O)N1CCC2(CN(C(=O)N3CCCC3)C2)C1	2055798634	HFKQRYXWPOKXMV-UHFFFAOYSA-N	301.412	0.560	0	40	DCAB	
O=C(NC1CCCCC1)[C@H](O)[C@@H](O)C(=O)NC1CCCCC1	358703	SDIXVJXQBKEXAI-ZIAGYGMSSA-N	312.410	0.606	0	40	DCAB	
O=C(O)c1ccccc1C(=O)N1CCOCCOCCOCC1	244254	NCOQIAZJJSURHK-UHFFFAOYSA-N	323.345	0.890	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)CCNC(=O)C2CCC2)C[C@@H](C)O1	29188678	OWKYPKZEPFPEQD-PHIMTYICSA-N	304.412	0.342	0	40	DCAB	
C[C@H]1C[C@@H](C)CN(CCNC(=O)N[C@H]2CCS(=O)(=O)C2)C1	107573320	YXQXCMVCSGFHPF-XQQFMLRXSA-N	317.455	0.451	0	40	DCAB	
CN(C)C(=O)Cn1cc(C(=O)N[C@H]2CCc3ccccc32)nn1	56970912	SJPLBDKZAPKOFH-ZDUSSCGKSA-N	313.361	0.784	0	40	DCAB	
O=C(NC[C@H]1CCS(=O)(=O)C1)c1cc(=O)[nH]c2ccccc12	44717842	NOLONNLVPLDKEJ-SNVBAGLBSA-N	320.370	0.693	0	40	DCAB	
CC(C)[C@H](CNC(=O)NCCc1cnn(C)c1)N1CCOCC1	44967647	NVBRQXDHUFQLNJ-HNNXBMFYSA-N	323.441	0.619	0	40	DCAB	
CNC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@H]12	82049640	SJXNSGJHLDXAIO-QYVSTXNMSA-N	320.353	0.045	0	40	DCAB	
CCOC(=O)C1=NN[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12	18100953	ZSWXBPWBKTXLBE-MNOVXSKESA-N	317.301	0.076	0	40	DCAB	
NC(=O)CN(CC(N)=O)C(=O)c1cc(Cl)ccc1Cl	65591466	CSPVRGVVSZGJFS-UHFFFAOYSA-N	304.133	0.406	0	40	DCAB	
C[C@H](C(N)=O)N(C)CCCOc1ccc(S(C)(=O)=O)cc1	71830913	KWPYLNSRFAORCO-LLVKDONJSA-N	314.407	0.665	0	40	DCAB	
O=C(C[C@H]1SC[C@@H](C(=O)O)NC1=O)Nc1ccc(F)cc1	20635081	CVOLZGPGUSANCU-VHSXEESVSA-N	312.322	0.839	0	40	DCAB	
O=C(Cn1ccc(=O)[nH]c1=O)Nc1ccc(N2CCCC2)nc1	29983107	ITAPDMUQNHGPIE-UHFFFAOYSA-N	315.333	0.171	0	40	DCAB	
C[C@H](Cn1cccn1)NCC(=O)NCC(C)(C)N1CCOCC1	72267727	VAOSWUACPUQTBH-CQSZACIVSA-N	323.441	0.088	0	40	DCAB	
Cc1cn2c(n1)CC[C@@H](NC(=O)Cn1nc(C)ccc1=O)C2	72271744	NMJKRAIJMZOBSO-GFCCVEGCSA-N	301.350	0.188	0	40	DCAB	
C[C@@H](O)CN1CCN(C(=O)Cc2cn3ccsc3n2)CC1	72253335	HEHTZOUTDNDEHY-LLVKDONJSA-N	308.407	0.463	0	40	DCAB	
Cc1cc(C)c(CNC(=O)NCCCN2CCCC2=O)c(=O)[nH]1	72284576	JYSXJVCQUAJRQM-UHFFFAOYSA-N	320.393	0.803	0	40	DCAB	
Cn1nc2c(cc1=O)CN(Cc1nc(-c3ccoc3)no1)CC2	72302414	OXBSDAGWWCFHPF-UHFFFAOYSA-N	313.317	0.982	0	40	DCAB	
O=C(Nc1cccnc1N1CCCC1)N1C[C@@H](O)C[C@@H]1CO	95445355	GNQOIFNJFKRQKC-NEPJUHHUSA-N	306.366	0.641	0	40	DCAB	
COCCN1CCC(CNC(=O)CN(C)c2cnccn2)CC1	89337157	FFFCQAOVVANQGF-UHFFFAOYSA-N	321.425	0.387	0	40	DCAB	
CC(C)(C)C(=O)NCCC(=O)O[C@@H]1CCCS(=O)(=O)C1	75106561	YRMBSWUJVZADEZ-SNVBAGLBSA-N	305.396	0.659	0	40	DCAB	
CC(=O)N[C@H](C(=O)NC[C@H](C)N1C[C@H](C)O[C@H](C)C1)C(C)C	32828373	TUYOCKFILANZFW-XPCVCDNBSA-N	313.442	0.761	0	40	DCAB	
CCOC(=O)N1CCN(C(=O)c2cc(=O)c(OC)co2)CC1	61719362	MGNKOIMKDDZCCS-UHFFFAOYSA-N	310.306	0.563	0	40	DCAB	
CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(CO)C(=O)O	218384333	SCFNXIJUTVXRIW-CKYFFXLPSA-N	304.751	0.914	0	40	DCAB	
Cc1occc1C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)O	229922572	PDAOKCWWODOTAA-PTRXPTGYSA-N	324.358	0.833	0	40	DCAB	
CCOC(=O)c1cc(N)n(-c2ccc(S(N)(=O)=O)cc2)n1	95094634	BSTXTDAUCQNGLQ-UHFFFAOYSA-N	310.335	0.279	0	40	DCAB	
CS(=O)(=O)NCCCN1CCO[C@H](c2nccs2)C1	97200024	XVGZQTBMQJXMBP-JTQLQIEISA-N	305.425	0.456	0	40	DCAB	
O=C(O)c1ccc(CN2C(=O)NC3(CCOCC3)C2=O)cc1	98212975	CNGHETBQDLLWNB-UHFFFAOYSA-N	304.302	0.986	0	40	DCAB	
O=C(c1cnccn1)N1CCCn2nnc(Cn3cccn3)c2C1	96259553	APMZATAWBIWICY-UHFFFAOYSA-N	324.348	0.359	0	40	DCAB	
CCS(=O)(=O)C[C@@]1(c2ccc(OC)cc2)OC[C@H](CO)O1	96531904	KVKPSOMWLXDPKI-UONOGXRCSA-N	316.375	0.690	0	40	DCAB	
NC(=O)N1CC[C@H]2CO[C@H](CNC(=O)c3ccsc3)[C@H]2C1	96185479	PJBQNRKZCVIAKG-ZMLRMANQSA-N	309.391	0.894	0	40	DCAB	
O=S(=O)(C1CC1)N1CC[C@H]2CN(c3ncccn3)CC[C@H]21	247349127	VNGPFMFZNPHXNQ-WCQYABFASA-N	308.407	0.869	0	40	DCAB	
O=C(O)c1ccccc1NC(=O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1O2	245240022	NXGUEDMIZJVNAG-DDHJBXDOSA-N	303.270	0.978	0	40	DCAB	
Cc1c[nH]c([C@H]2CN(C(=O)c3cnc(O)nc3O)CCO2)n1	257264407	LUGPUDCYFXMLIF-SECBINFHSA-N	305.294	0.133	0	40	DCAB	
CC1CCN(CC(=O)N2CCO[C@H](c3nccnc3N)C2)CC1	257261799	LIWKWHNPDMZRKA-ZDUSSCGKSA-N	319.409	0.691	0	40	DCAB	
Cc1nccn1CC(=O)NC[C@@]1(O)CCN(c2ccccn2)C1	257326534	WXOPHDZUPUUVLX-INIZCTEOSA-N	315.377	0.344	0	40	DCAB	
CNC(=O)CC[C@]1(OC)CCCN(C(=O)c2cccc(O)n2)C1	585277241	LEGCBHQZZCRXBJ-MRXNPFEDSA-N	321.377	0.935	0	40	DCAB	
CCCN(Cc1nccn1CCC)C[C@@H]1COC[C@@H](O)[C@H]1O	585291148	LFTZDGZCDLDBMN-FMKPAKJESA-N	311.426	0.873	0	40	DCAB	
CCS(=O)(=O)NCCCNS(=O)(=O)c1cccc(F)c1	51162503	UGXSCKAUZPPXDX-UHFFFAOYSA-N	324.399	0.433	0	40	DCAB	
NS(=O)(=O)c1ccc(CNC(=O)NCC(F)(F)F)cc1	89787869	KXJBOXQDWSLHPN-UHFFFAOYSA-N	311.285	0.696	0	40	DCAB	
CC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@](CO)(O4)[C@@H]3C2=O)cc1	12380089	PEHNGVCKIJVITR-LOUJCGABSA-N	313.309	0.695	0	40	DCAB	
COc1ccc(CN(C)C(=O)CCn2cnnn2)cc1OC	19586404	DZXUBRLDUQRYAE-UHFFFAOYSA-N	305.338	0.739	0	40	DCAB	
O[C@@H](COC[C@H]1CCCO1)CN1CCN(c2ncccn2)CC1	40459278	CUQYVDZAWARQTN-HUUCEWRRSA-N	322.409	0.155	0	40	DCAB	
O=S(=O)(N1CCOCC1)N1CCC[C@@H](c2ccn[nH]2)C1	72385309	SUXVLYDFEJXIHW-LLVKDONJSA-N	300.384	0.166	0	40	DCAB	
COCCNC(=O)[C@@]12C[C@@H]1CCN2C(=O)c1ccc(OC)nc1	2056224911	GECVHUGYICJNFH-BLLLJJGKSA-N	319.361	0.457	0	40	DCAB	
COCCNC(=O)[C@@]12C[C@H]1CCN2C(=O)c1ccc(OC)nc1	2056224913	GECVHUGYICJNFH-MLGOLLRUSA-N	319.361	0.457	0	40	DCAB	
CC(C)NC(=O)[C@H]1CCc2c(C(=O)NCCCO)ncn2C1	2055714918	YWPINYSJUNFWIZ-NSHDSACASA-N	308.382	0.082	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1F	30288468	QALDNPQYWOOBDH-UHFFFAOYSA-N	316.354	0.687	0	40	DCAB	
CCNC(=O)[C@@H]1CCCN(c2nc3nc[nH]c(=O)c3s2)C1	40478779	MEFWNRKXMIKBKM-MRVPVSSYSA-N	307.379	0.732	0	40	DCAB	
COC(=O)N1CCC[C@H](NC(=O)C(=O)Nc2ccccc2)C1	69670016	ONYJDPLSVYUVPW-LBPRGKRZSA-N	305.334	0.972	0	40	DCAB	
NC(=O)[C@@H]1CCCCN1C(=O)COC(=O)c1cccc(F)c1	8065798	KRUVOLOTVWFVPP-LBPRGKRZSA-N	308.309	0.849	0	40	DCAB	
CN1C(=O)[C@](NC(=O)c2ccncc2)(C(F)(F)F)N=C1O	2265167	MKPDUYUPBFHKGJ-SNVBAGLBSA-N	302.212	0.456	0	40	DCAB	
CCOC(=O)Cc1csc(NC(=O)c2nccnc2N)n1	11173025	HHTJUERFYNJSDM-UHFFFAOYSA-N	307.335	0.873	0	40	DCAB	
CN(C)C(=O)CCNC(=O)[C@H]1CSCN1C(=O)C(C)(C)C	69348962	ADDTZROQDOJEOC-SNVBAGLBSA-N	315.439	0.529	0	40	DCAB	
CC[C@@H](C)NC(=O)Cn1nc(C)c(S(=O)(=O)N(C)C)c1C	7024291	XCCBXNUPCSALDH-SECBINFHSA-N	316.427	0.665	0	40	DCAB	
C[C@H]1CN(C)CCN1C(=O)c1ccc(N2CCOCC2)nc1	89938578	GBORODOCRMALHE-ZDUSSCGKSA-N	304.394	0.694	0	40	DCAB	
CC(=O)N1CCN(C(=O)CN(C)c2ccc(Cl)cn2)CC1	71822621	XJCGQILLZVYTSW-UHFFFAOYSA-N	310.785	0.862	0	40	DCAB	
Cc1noc(CNC(=O)[C@@H]2CC(=O)N(CC(F)(F)F)C2)n1	71847381	NLDNLJADERGILL-SSDOTTSWSA-N	306.244	0.405	0	40	DCAB	
Cc1n[nH]c([C@H]2CN(C[C@H](O)COCc3ccco3)CCO2)n1	76050361	LAUULORXDFXSFE-GXTWGEPZSA-N	322.365	0.657	0	40	DCAB	
COC(=O)Cn1ncc2c(N3C[C@@H](C)N(C)C[C@H]3C)ncnc21	95982744	OGAQZQPMILBQSQ-GHMZBOCLSA-N	318.381	0.528	0	40	DCAB	
Cc1cc(C)c2c(c1)N(C(=O)c1[nH]c(=O)[nH]c(=O)c1N)CCC2	89582678	VDIXAEVUORAJMA-UHFFFAOYSA-N	314.345	0.855	0	40	DCAB	
CCNC(=O)CNS(=O)(=O)c1ccc(Br)cc1	37382373	YHJJXTYUMAVUGY-UHFFFAOYSA-N	321.196	0.864	0	40	DCAB	
Cc1c(N[C@H]2CNC(=O)C2)nn2c(C(F)(F)F)nnc2c1C	548692337	XRWONLURKFLXEU-SSDOTTSWSA-N	314.271	1.060	0	40	DCAB	
NC(=O)[C@H]1CCCN1C(=O)Cc1csc(-n2cccc2)n1	71328923	WQDDHFPIJHDCCV-LLVKDONJSA-N	304.375	0.953	0	40	DCAB	
CC(C)S(=O)(=O)NC1=NCN(Cc2cccc(F)c2)CN1	40387372	DYXXNTIKKUYPAM-UHFFFAOYSA-N	314.386	0.830	0	40	DCAB	
Cc1cc(C(=O)N[C@@H]2CCc3nc(N(C)C)ncc3C2)n(C)n1	606440891	ZBXHXWOLBFBVSX-GFCCVEGCSA-N	314.393	0.872	0	40	DCAB	
O=C(CN1CCSC1=O)NC1CCN(c2ncccn2)CC1	44938989	POUHYNLCQQMKIZ-UHFFFAOYSA-N	321.406	0.730	0	40	DCAB	
COc1cc(N2CC[C@@H](N(C)C)[C@@H]2Cc2cnn(C)c2)ncn1	96200902	LFQHRBOJKGQJPC-KGLIPLIRSA-N	316.409	0.970	0	40	DCAB	
COC[C@@H]1COCCC12CCN(C(=O)CS(C)(=O)=O)CC2	96106342	BYLBBOIHZZOTAK-GFCCVEGCSA-N	319.423	0.323	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=O)Cc2ccc3c(c2)OCC3)CC1	95475409	OBKVOPHGQRCLGE-UHFFFAOYSA-N	324.402	0.268	0	40	DCAB	
O=C1[C@H]2CN(S(=O)(=O)C3CC3)C[C@@H]2CCN1c1cncnc1	96082081	AUNMDSKFFUPVNU-GWCFXTLKSA-N	322.390	0.254	0	40	DCAB	
C[C@H](NC(=O)NCCCN(C)S(C)(=O)=O)[C@H]1CCCO1	41375233	OKZJDZDJIDLRKA-WDEREUQCSA-N	307.416	0.135	0	40	DCAB	
C[C@@]1(O)CN(C(=O)CC2CC2)CC[C@H]1n1ccc(O)nc1=O	257237052	HEYFSSVJSVHITP-IAQYHMDHSA-N	307.350	0.273	0	40	DCAB	
C[C@H](NC(=O)c1cccnc1N1CCOCC1)c1nc[nH]n1	267057922	GGMLTZCEANGKME-JTQLQIEISA-N	302.338	0.527	0	40	DCAB	
Cc1noc(C)c1C(=O)N1C[C@H](C(=O)N(C)C)[C@@H]2OCC[C@H]21	585109046	PYCPADXAZKUJSA-LOWVWBTDSA-N	307.350	0.609	0	40	DCAB	
Cc1noc([C@@H]2CCCN(C(=O)[C@@H]3CCS(=O)(=O)C3)C2)n1	54662017	AOHYSANOCSRIHJ-GHMZBOCLSA-N	313.379	0.519	0	40	DCAB	
CCn1ccc(C(=O)NCc2cccc(N3CC[C@H](N)C3)n2)n1	1550190903	BBKXPLZUPYCGCH-LBPRGKRZSA-N	314.393	0.765	0	40	DCAB	
COC[C@H](C)NC(=O)CN(C)S(=O)(=O)c1ccccc1	16576542	VZUHIWVUPOYUMW-NSHDSACASA-N	300.380	0.458	0	40	DCAB	
COc1ccc(N(CC(=O)NC(C)C)S(C)(=O)=O)cc1	5727242	PVOYMYXDZHDIEA-UHFFFAOYSA-N	300.380	0.986	0	40	DCAB	
CC1CC(C(=O)N2C[C@H]3ON=C(C(=O)NC4CCC4)[C@H]3C2)C1	1565544264	HFJYIFZYIYHWBL-XYJRBWASSA-N	305.378	0.914	0	40	DCAB	
COCCN1CC[C@]2(CN(C(=O)c3cc[nH]n3)C[C@H]2C)C1=O	2055713834	PSZIZYJOSSQFMX-IAQYHMDHSA-N	306.366	0.367	0	40	DCAB	
COc1ccc(C)cc1NC(=O)C(=O)NCCN1CCOCC1	23006435	JYTQLWRATMATJH-UHFFFAOYSA-N	321.377	0.391	0	40	DCAB	
CS(=O)(=O)N1CCC(NC(=O)Cc2cccs2)CC1	40062146	IVDPYKCMPVCQRH-UHFFFAOYSA-N	302.421	0.831	0	40	DCAB	
COCC(=O)N1CCN(C(=O)c2cccc(COC)c2)CC1	40542320	NBPGNIHYGBSVID-UHFFFAOYSA-N	306.362	0.764	0	40	DCAB	
NC(=O)CNC(=O)CNC(=O)CC12CC3CC(CC(C3)C1)C2	8161489	MBTXAWIRUDXZLQ-UHFFFAOYSA-N	307.394	0.311	0	40	DCAB	
Cc1ccc(C)c(S(=O)(=O)N[C@@H](CCC(N)=O)C(=O)O)c1	2634448	BCXWYNWLIBJFMK-JTQLQIEISA-N	314.363	0.300	0	40	DCAB	
NC(=O)[C@@H](N)CCC[C@@H]1NC(=S)N(c2ccccc2)C1=O	6575381	XZPWKRZDRFWUGL-QWRGUYRKSA-N	306.391	0.259	0	40	DCAB	
O=C(CCN1CCN(C(=O)[C@H]2CCCO2)CC1)N1CCCCC1	46502683	BGNULIHQPYCTET-OAHLLOKOSA-N	323.437	0.712	0	40	DCAB	
COCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1OC	22845513	LWBTVTZNVQKWEG-UHFFFAOYSA-N	302.352	0.530	0	40	DCAB	
Cc1ccc(Cl)cc1S(=O)(=O)N[C@H](CC(N)=O)C(=O)O	37420239	WESYZOIICDOHJN-MRVPVSSYSA-N	320.754	0.255	0	40	DCAB	
Cn1cc(CCC(=O)N2CCN(c3ncccn3)CC2)cn1	54799494	GUEXNFPXXGLHBB-UHFFFAOYSA-N	300.366	0.492	0	40	DCAB	
C[C@H]1CN(CCNC(=O)NCCCn2cncn2)C[C@H](C)O1	89936667	PDEDCYSBPDVJAA-STQMWFEESA-N	310.402	0.077	0	40	DCAB	
C[C@@H]1Cc2ccccc2N1C(=O)Cn1cnnc1[S@](C)=O	112226650	NERGPRYVRWYBIH-LADRHHBVSA-N	304.375	0.993	0	40	DCAB	
CCCCS(=O)(=O)CCN1C(=O)[C@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O	104157224	VOYRTJCIEXLCII-BJDJZHNGSA-N	315.391	0.364	0	40	DCAB	
CS(=O)(=O)N1CCCN(C(=O)NCc2ccccc2)CC1	25228522	NVFMIOUZJYAUCC-UHFFFAOYSA-N	311.407	0.864	0	40	DCAB	
Cc1nn(C)c2ncc(S(=O)(=O)N[C@@H]3CN(C)C[C@H]3C)cc12	107058921	HFKPYLKSIKNOMF-NOZJJQNGSA-N	323.422	0.505	0	40	DCAB	
NC(=O)[C@@H]1CCCCN1CN1C(=O)NC2(CCCCCC2)C1=O	35362387	AHJSCISGOYEDTH-LBPRGKRZSA-N	322.409	0.929	0	40	DCAB	
Cc1n[nH]c(=O)c2c(NC(=O)CN3CCOC[C@H]3C)oc(C)c12	26451996	LMKCUKKCDKDETR-MRVPVSSYSA-N	320.349	0.792	0	40	DCAB	
O=C(CN1CCC[C@H](O)C1)N[C@H]1CCN(Cc2ccccc2)C1	44871135	UPDHAVJZLGTVOX-IRXDYDNUSA-N	317.433	0.834	0	40	DCAB	
C[C@@H](Cn1cccn1)NC(=O)NCc1ccc(C(N)=O)cc1	49223938	FTJIPZIVKHJSTD-NSHDSACASA-N	301.350	0.870	0	40	DCAB	
Cc1cc(NC(=O)[C@@H](C)N2CCO[C@H](Cn3cccn3)C2)on1	69414975	FEMMLUGHSVHJFN-OLZOCXBDSA-N	319.365	0.908	0	40	DCAB	
O=c1[nH]cc(S(=O)(=O)NCc2ccc(Cl)cc2)c(=O)[nH]1	4480006	ZIXAWAKGUCTHEY-UHFFFAOYSA-N	315.738	0.195	0	40	DCAB	
NC(=O)[C@H]1COCCN1C(=O)COc1ccc2c(c1)CCC2	91779309	HMHHBQWQPCZXDT-CQSZACIVSA-N	304.346	0.267	0	40	DCAB	
Cc1cnc(C(=O)N2CCN(C[C@H](O)C(C)(C)C)CC2)cn1	69929178	SGBGOBMKUZDOQG-AWEZNQCLSA-N	306.410	0.950	0	40	DCAB	
Cn1cc([C@]2(C)CN(c3cnn(C)c(=O)c3Cl)CCO2)cn1	89919571	OQZIEPADWJIUJV-AWEZNQCLSA-N	323.784	0.919	0	40	DCAB	
C[C@@H]1CN=C(N2CCN(c3ncnc4[nH]ncc34)CC2)S1	76064094	VMQARDXMZQDKLC-SECBINFHSA-N	303.395	0.966	0	40	DCAB	
CN(c1ncnc2[nH]cnc12)[C@@H]1CCN(CC(F)(F)F)C1=O	95431083	GJPSIBUIOGRXSH-SSDOTTSWSA-N	314.271	0.952	0	40	DCAB	
COC(=O)c1[nH]c(C)cc1NC(=O)C(=O)N1CCC(OC)CC1	95985771	PMTYOEJCTWPJMY-UHFFFAOYSA-N	323.349	0.686	0	40	DCAB	
CCO[C@H]1C[C@@H](NC(=O)c2cn(CC(=O)N(C)C)nn2)C1(C)C	75143252	LACPVOGDQXEZJK-NEPJUHHUSA-N	323.397	0.300	0	40	DCAB	
CN(C)C(=O)CNC(=O)[C@H]1CC(=O)N(C)[C@H]1c1ccc(F)cc1	72242145	APOMQEYJQYGAGI-WFASDCNBSA-N	321.352	0.550	0	40	DCAB	
O=C(c1cnccn1)N1CCN(C[C@H](O)c2ccco2)CC1	85436776	OTFZUBYCLPZQIH-ZDUSSCGKSA-N	302.334	0.561	0	40	DCAB	
CN(C)C(=O)CN1CCc2ncnc(NC3CCC3)c2CC1	96255785	NWYFXPUBMKJYDI-UHFFFAOYSA-N	303.410	0.930	0	40	DCAB	
CN(C)C[C@@H]1CO[C@@]2(COCCN(C(=O)N3CCCC3)C2)C1	96051972	XGHDQXHFQOZUQA-ZBFHGGJFSA-N	311.426	0.871	0	40	DCAB	
COc1ncccc1CN1CC[C@H]2[C@H]1CCN2CC(=O)N(C)C	96184388	JOCADUWAQRRVAX-CABCVRRESA-N	318.421	0.827	0	40	DCAB	
c1ncn(Cc2cnc3n2CCN(C[C@H]2CCOC2)CC3)n1	96197008	XMJFXIKEKCDRMC-CYBMUJFWSA-N	302.382	0.418	0	40	DCAB	
CCN1C[C@@]2(COCCN(C(=O)c3ccco3)C2)OCC1=O	96241206	QZNCMLQDTQBGCB-OAHLLOKOSA-N	308.334	0.370	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1(CO)C(=O)O	252515803	NTHUQFATVDELME-LOWVWBTDSA-N	302.323	0.790	0	40	DCAB	
CN(C[C@]1(O)CCN(c2ccccn2)C1)C(=O)c1ccn(C)n1	257248330	JDDPOTPLNOOEDB-MRXNPFEDSA-N	315.377	0.529	0	40	DCAB	
COc1ncccc1C(=O)N[C@H]1CCN(c2cnn(C)c2)C1	253426405	GLSATTURPKTRHQ-NSHDSACASA-N	301.350	0.832	0	40	DCAB	
CO[C@@H]1c2cc(C(C)C)ccc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]21	257233576	GPUCKXWWSNTJSY-HDKMNVHJSA-N	324.373	0.945	0	40	DCAB	
CC(C)C(=O)N1Cc2cccn2C[C@H](OCC(=O)N(C)C)C1	575406428	XRYPEMCZODAONU-AWEZNQCLSA-N	307.394	0.960	0	40	DCAB	
CCc1nccn1CC(=O)N1CCC[C@]1(COC)CC(N)=O	585277066	JRBBFWCNLFYFKA-OAHLLOKOSA-N	308.382	0.329	0	40	DCAB	
CCCCCCc1cn([C@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	5767799	DZGIFYLUHQAETO-FRRDWIJNSA-N	312.366	0.300	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)O[C@@H](C)C(N)=O)ccc1Cl	5878095	ZNIAKGPEICZJQA-LURJTMIESA-N	320.754	0.279	0	40	DCAB	
Cc1ccc2c(c1)oc(=O)n2CCNC(=O)Cc1nonc1C	13227570	UALAFSSWDAPXNN-UHFFFAOYSA-N	316.317	0.953	0	40	DCAB	
CSc1nc2n(n1)[C@@H](C(=O)Nc1ccccn1)CC(=O)N2	14608523	ADHGQQNNSNETFA-SSDOTTSWSA-N	304.335	0.917	0	40	DCAB	
O=C1c2ccccc2C(=O)N1CSc1nc(O)cc(=O)[nH]1	16524366	AWAUKCVALAISCR-UHFFFAOYSA-N	303.299	0.821	0	40	DCAB	
COC(=O)Cn1nc2c3cc(OC)c(OC)cc3ncn2c1=O	19550896	HSVAGLWJCDCPDT-UHFFFAOYSA-N	318.289	0.234	0	40	DCAB	
O=C1CC[C@]2(CCCN(C(=O)Cn3ccccc3=O)CC2)N1	1614927252	DKMXZCYDTXYHBC-INIZCTEOSA-N	303.362	0.510	0	40	DCAB	
Oc1cc(N2CCN(c3ncc(Cl)cn3)CC2)nc(O)n1	1565520792	PXXNHTQUTJBGDL-UHFFFAOYSA-N	308.729	0.658	0	40	DCAB	
CN(C)c1ncnc2c1CCN(C(=O)[C@H]1[C@H]3COC[C@H]31)CC2	1565551424	NFYZZMOIIFGXSX-DABQJJPHSA-N	302.378	0.362	0	40	DCAB	
Cn1nnc2c(=O)n(CC(=O)Nc3cccc(F)c3)cnc21	12443921	AWSUYDDWGZGUSY-UHFFFAOYSA-N	302.269	0.303	0	40	DCAB	
Cc1nc(N2CC(C(=O)N3CCOCC3)C2)c2ccncc2n1	2298048323	GAEQLCDKRMFMEX-UHFFFAOYSA-N	313.361	0.628	0	40	DCAB	
O=C(CSc1nnnn1-c1ccccc1)N1CCNC1=O	117193	MTVAMSATXQCLTP-UHFFFAOYSA-N	304.335	0.306	0	40	DCAB	
C[C@@H](CN1CCOCC1)NS(=O)(=O)N1CCCCCC1	40528173	DUYOXDSOVRCMMF-ZDUSSCGKSA-N	305.444	0.418	0	40	DCAB	
COC(=O)C1(NS(=O)(=O)N2CCOCC2)CCCCCC1	45805916	LBYFVAYFCQSSJQ-UHFFFAOYSA-N	320.411	0.419	0	40	DCAB	
CNC(=O)NC(=O)[C@@H](C)N1CCN(C(=O)C2CCCC2)CC1	29661900	RZYSFKLMWZEVJU-LLVKDONJSA-N	310.398	0.165	0	40	DCAB	
COCCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)cc1	8218573	HMZWFXWOGSRCQH-VIFPVBQESA-N	320.798	0.769	0	40	DCAB	
C[C@@H]1CN(C(=O)C2=NN(c3ccccc3)C(=O)[C@@H](C)N2)CCO1	32920239	DOQUTMKGDJRIJM-VXGBXAGGSA-N	316.361	0.572	0	40	DCAB	
O=C1COc2ccc(N[C@@H]3CC(=O)N(C4CC4)C3=O)cc2N1	103022373	SCCATPMTVDVIQE-LLVKDONJSA-N	301.302	0.719	0	40	DCAB	
CC(=O)c1cc(C(=O)O[C@H](C)C(=O)N2CCNC2=O)n(C)c1	9750396	CEGVSTZGKZQFAZ-SECBINFHSA-N	307.306	0.325	0	40	DCAB	
C[C@H](OC(=O)Cn1nc(-c2ccc(F)cc2)oc1=O)C(N)=O	27791388	SAPLNNWKGZGFEL-ZETCQYMHSA-N	309.253	0.059	0	40	DCAB	
Cc1cccc(-c2noc(CN3C[C@H](O)C[C@H]3C(N)=O)n2)c1	106585388	HFLORROLUAKDEX-NEPJUHHUSA-N	302.334	0.466	0	40	DCAB	
CS(=O)(=O)N1CCN(c2ccc3ccc(C(=O)O)cn23)CC1	106689711	PCYGARRXXLCMDK-UHFFFAOYSA-N	323.374	0.719	0	40	DCAB	
CCc1ncncc1C(=O)N1CCC(N2CCNC2=O)CC1	55786862	MWWGVFIZAROSDS-UHFFFAOYSA-N	303.366	0.669	0	40	DCAB	
CCCNC(=O)CN(C)CC(=O)Nc1sccc1C(N)=O	25393088	NVPTYMSXFVLGLP-UHFFFAOYSA-N	312.395	0.244	0	40	DCAB	
O=C(NC[C@H]1CCS(=O)(=O)C1)c1cc(=O)c2ccccc2o1	44457198	ZTKXWAFTVWHCIP-SNVBAGLBSA-N	321.354	0.958	0	40	DCAB	
O=S1(=O)C[C@@H](O)[C@@H](N[C@@H]2CCN(Cc3ccccc3)C2)C1	22921570	NZYRXLCDZBUGLI-QLFBSQMISA-N	310.419	0.008	0	40	DCAB	
CCNC(=O)c1cccc(NC(=O)Cn2nnnc2CC)c1	58004101	WKIDMDIGBWBDAT-UHFFFAOYSA-N	302.338	0.624	0	40	DCAB	
CCCn1nnnc1CN1C(=O)N[C@@](C)(c2ccco2)C1=O	58065347	HUPIBLXQFLKDGF-ZDUSSCGKSA-N	304.310	0.643	0	40	DCAB	
Cc1c(C(=O)NCCCn2nc3n(c2=O)CCCC3)cnn1C	58193906	OHSMOPXDOSOATK-UHFFFAOYSA-N	318.381	0.243	0	40	DCAB	
CCn1cnnc1CNC(=O)CN1C(=O)COc2ccccc21	44942275	RCGBRFUGDKGSOJ-UHFFFAOYSA-N	315.333	0.340	0	40	DCAB	
CCCCCn1c(=O)c2c(nc3n2CC(C)=NN3)n(C)c1=O	10331735	HSFUTZMQVRSRCT-UHFFFAOYSA-N	304.354	0.888	0	40	DCAB	
O=C(NCCO)c1nc2c3c4c(sc3ncn2n1)CCCC4	2238120	FILWZTBKGBPMRG-UHFFFAOYSA-N	317.374	0.940	0	40	DCAB	
CC(C)OC(=O)CNC(=O)CCS(=O)(=O)C1CCCC1	58432016	SRTZQNAXJHOFJS-UHFFFAOYSA-N	305.396	0.802	0	40	DCAB	
CC(=O)N1CCN(C(=O)[C@@H]2CCCN(c3ncccn3)C2)CC1	45118681	WCGAOSJGWLARIS-CQSZACIVSA-N	317.393	0.384	0	40	DCAB	
C[C@@H]1CCC[C@@H](OCC(=O)NS(=O)(=O)c2ccnn2C)C1	408475618	GBXFBNGWZZYKJJ-GHMZBOCLSA-N	315.395	0.820	0	40	DCAB	
CCCCCCN1C(=O)C[C@H](SC[C@@H](N)C(=O)O)C1=O	3771325	VENBUKGMIBBKTQ-ZJUUUORDSA-N	302.396	0.839	0	40	DCAB	
Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	3885467	AVXOENYLRRSKPG-UHFFFAOYSA-N	311.407	0.890	0	40	DCAB	
CC(C)Cc1noc(CN2CCO[C@H](Cn3cncn3)C2)n1	70015989	FARCXOHOLXNGSA-LBPRGKRZSA-N	306.370	0.761	0	40	DCAB	
Cc1cc(C(=O)N2CCN(C[C@H](C)O)CC2)c2c(C)noc2n1	70016203	GWAULLJWCDEUDZ-NSHDSACASA-N	318.377	0.978	0	40	DCAB	
Cc1n[nH]c(Nc2ccc(N3CCN(C)CC3)cc2)nc1=O	5009339	XPCHTSNVKCLHLM-UHFFFAOYSA-N	300.366	0.969	0	40	DCAB	
COC(=O)[C@H](CCSC)NC(=O)N1CCC(C(N)=O)CC1	5321999	ILCKWPDSYQLTFZ-JTQLQIEISA-N	317.411	0.188	0	40	DCAB	
O=C(OCC(=O)N1CCOCC1)c1ccc(-n2cccn2)cc1	14167489	MDVDORJPTSMCIP-UHFFFAOYSA-N	315.329	0.888	0	40	DCAB	
C[C@@H](OC(=O)c1cc(F)c(F)cc1N)C(=O)N1CCOCC1	65668218	TWFVACDHDUVVJR-MRVPVSSYSA-N	314.288	0.951	0	40	DCAB	
NS(=O)(=O)CCN1CCN(Cc2c(F)cccc2F)CC1	93741198	CWLUZTUYJIODED-UHFFFAOYSA-N	319.377	0.371	0	40	DCAB	
Cc1cccn(CC(=O)NC[C@@H]2CN(CC(C)C)CCO2)c1=O	96455271	JOXGBPKRQVKWNL-OAHLLOKOSA-N	321.421	0.630	0	40	DCAB	
O=C(c1cccc(O)c1)N1CCN(CCn2cncn2)CC1	96452937	FJRVZWPIMOGPKF-UHFFFAOYSA-N	301.350	0.442	0	40	DCAB	
CN(Cc1cnn(C)c1)C(=O)CN1CCC[C@H]1Cn1cccn1	71875679	LOMDRSMJZBSFER-HNNXBMFYSA-N	316.409	0.740	0	40	DCAB	
CNc1cc2c(nn1)CCN(C(=O)c1ccc3c(c1)nnn3C)C2	71860181	HACCCHDONJRKRF-UHFFFAOYSA-N	323.360	0.999	0	40	DCAB	
CC[C@H](O)CN1CCN(C(=O)[C@H](C)S(=O)(=O)C(C)C)CC1	71881148	RBAGXJARKDJCSA-STQMWFEESA-N	320.455	0.113	0	40	DCAB	
CC(=O)N1CCN([C@@H]2CN(Cc3ncc(C)o3)C[C@H]2C)CC1	76055295	UGRHNRTYNZKHCB-IUODEOHRSA-N	306.410	0.967	0	40	DCAB	
O=C(CCNCc1ccco1)N1CCN(c2ncccn2)CC1	71924567	RGGICDMLVKZUSD-UHFFFAOYSA-N	315.377	0.898	0	40	DCAB	
COc1c([C@@H]2CCCN2CC(=O)N2CCOCC2)c(C)nn1C	72253667	NYWZEFSNFYAPPQ-ZDUSSCGKSA-N	322.409	0.733	0	40	DCAB	
Cc1cnn(C[C@@H]2CCCCN2CCCS(N)(=O)=O)c1	72253318	ORIHRPIZTNUMHZ-ZDUSSCGKSA-N	300.428	0.725	0	40	DCAB	
CN1CC[C@@H](NC(=O)Cn2cnnn2)[C@@H]1c1ccc(F)c(F)c1	97031808	YJZSPVYSNXJXGG-OCCSQVGLSA-N	322.319	0.513	0	40	DCAB	
CCN(CCO)C(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1	97177234	KADFYQXFBAAYFO-HNNXBMFYSA-N	304.390	0.918	0	40	DCAB	
O=C(Cc1cnn(-c2ccccc2)c1)N1CCN(CCO)CC1	78241564	XREXZKUEZSCDBJ-UHFFFAOYSA-N	314.389	0.551	0	40	DCAB	
Cn1c(C2CC2)nc2c1CCN(CCC(=O)N1CCOCC1)C2	84310847	NHIPAAFFLAISNJ-UHFFFAOYSA-N	318.421	0.905	0	40	DCAB	
CCc1n[nH]c([C@H]2CN(Cc3nc(CCOC)no3)CCO2)n1	78892635	ZAHWNONLWTVLTL-SNVBAGLBSA-N	322.369	0.513	0	40	DCAB	
CCc1n[nH]c([C@@H]2CN(C(=O)[C@@H]3CCN(C)C(=O)C3)CCO2)n1	89289710	FTKHPXJUPDRHAI-MNOVXSKESA-N	321.381	0.135	0	40	DCAB	
O=C(c1cnc2sccn2c1=O)N1CCN2CCC[C@@H]2C1	28232879	ITDDXYYHEOOJKR-SNVBAGLBSA-N	304.375	0.676	0	40	DCAB	
Cc1nn2cccnc2c1C(=O)N[C@@H]1CCc2nnc(C)n2C1	65563894	CFFKONQEFSVEER-LLVKDONJSA-N	311.349	0.682	0	40	DCAB	
COc1cccc(NC(=O)N2C[C@@]3(C)C(=O)NC(=O)[C@@]3(C)C2)n1	1563055821	QBATXDJWZQCURB-GASCZTMLSA-N	318.333	0.607	0	40	DCAB	
COCCCNC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O	36589871	QDFGLXJHMQHONM-CYBMUJFWSA-N	319.361	0.670	0	40	DCAB	
COC(=O)[C@@H]1CCCCN1C(=O)CNC(=O)c1ccccc1	72265571	XFEJNFAGEAUBDP-ZDUSSCGKSA-N	304.346	0.971	0	40	DCAB	
CS(=O)(=O)N1CCOC[C@@H]1c1nccc(NCC2CC2)n1	96218717	IATIZTMVBGBNID-LLVKDONJSA-N	312.395	0.631	0	40	DCAB	
COC[C@H]1CCC2(CCN(C(C)=O)CC2)N1S(C)(=O)=O	96220232	DSCIIUBEWRXJGE-GFCCVEGCSA-N	304.412	0.438	0	40	DCAB	
CC(=O)N1CCC2(CCOC[C@@H]2COCC(=O)N(C)C)CC1	96206157	RDZOBJRACWWOEW-CQSZACIVSA-N	312.410	0.756	0	40	DCAB	
Cc1oncc1C(=O)N1CC[C@@H]2[C@H]1CC(=O)N2c1cncnc1	96081360	HTQZWVPSFIXGEX-CHWSQXEVSA-N	313.317	0.793	0	40	DCAB	
CN(C)C(=O)CN1CC[C@H]2CN(Cc3ccco3)C[C@@H]2C1=O	96054622	FDNYWJYOCJXPND-JSGCOSHPSA-N	305.378	0.648	0	40	DCAB	
COC[C@@H]1CN(C(=O)c2cccc(C)n2)Cc2nnn(C)c21	96060630	IQXPXDWKEFJRRW-NSHDSACASA-N	301.350	0.905	0	40	DCAB	
C[C@@]12C[C@H](CN)N(C(=O)c3cccnn3)[C@@H]1CCCC[C@H]2O	257227986	FRWHFPRNPYKADN-XKVFNRALSA-N	304.394	0.960	0	40	DCAB	
O=C(c1ccon1)N1CCOC[C@H](Cc2cc(O)ncn2)C1	257311466	UJORFSKLIHDNAN-SNVBAGLBSA-N	304.306	0.502	0	40	DCAB	
COCCC(=O)N[C@@H]1CC[C@@H](Oc2ccccc2)[C@@H](O)[C@@H]1O	257329205	XIYAMICXPGMUTB-RRCSTGOVSA-N	309.362	0.471	0	40	DCAB	
CC(=O)N1CCC(O)(CN2CC[C@@H](c3[nH]ncc3C)C2)CC1	257340346	ZFPODGFQCSDDCM-CQSZACIVSA-N	306.410	0.881	0	40	DCAB	
COCCNC(=O)[C@H]1CN(C(=O)c2ccsc2)[C@@H]2CCO[C@H]12	585108896	CIKKUOXRFVQLMH-YNEHKIRRSA-N	324.402	0.740	0	40	DCAB	
Cn1cc(C(=O)N2[C@@H](CN)C[C@@]3(C)[C@H](O)CCCC[C@@H]23)cn1	585261613	ZSSNPCIBNQAHRT-IXYNUQLISA-N	306.410	0.903	0	40	DCAB	
O=C(O)[C@H]1CN(C(=O)c2cncc(Br)c2)CCO1	43700887	UXIXHXDDCCHWLU-SECBINFHSA-N	315.123	0.770	0	40	DCAB	
C[C@H](NC(=O)[C@H]1CCC(=O)NC1)c1nnc2n1CCCCC2	69350117	RMGHHVUWBSEXLF-QWRGUYRKSA-N	305.382	0.708	0	40	DCAB	
COc1cc(N2CCN(Cc3ccnc(N)c3)CC2)ncn1	193556749	RVKWEBQPOQJLGA-UHFFFAOYSA-N	300.366	0.785	0	40	DCAB	
CNC(=O)NC(=O)[C@@H](C)Sc1nnnn1-c1ccccc1	5652125	IXNWUKWYQRLHPI-MRVPVSSYSA-N	306.351	0.599	0	40	DCAB	
COc1cc(N2CCN(Cc3noc(C)n3)CC2=O)ccn1	1776008053	VDTWSGQIFKGGRO-UHFFFAOYSA-N	303.322	0.630	0	40	DCAB	
Cc1nc([C@H]2C[C@@H]3CCN(C(=O)c4ncn(C)n4)C[C@H]3O2)no1	1565548666	HBXDQZDCWYPBOU-HBNTYKKESA-N	318.337	0.499	0	40	DCAB	
O=C(CSc1nncc(O)n1)NCc1ccc2c(c1)OCO2	4248967	KXHGWCNLAGFLFF-UHFFFAOYSA-N	320.330	0.714	0	40	DCAB	
O=C([C@@H]1CCCN(Cc2nnnn2C2CC2)C1)N1CCOCC1	40494073	SVGMPTJEZSPJTH-GFCCVEGCSA-N	320.397	0.079	0	40	DCAB	
CN1C[C@@H](C(=O)N(C)C[C@H]2COc3ccccc3O2)CC1=O	40506252	QKXHBXGXJPZXRF-RYUDHWBXSA-N	304.346	0.763	0	40	DCAB	
O=C(CCn1cncn1)Nc1cccc(N2CCNC2=O)c1	47039950	OIRJHCYGMXHGSY-UHFFFAOYSA-N	300.322	0.837	0	40	DCAB	
Cc1ccc(C(=O)N[C@H](C(=O)/N=c2\[nH]cn[nH]2)C(C)C)cc1	23142740	HSSUYLNRPHDJOQ-LBPRGKRZSA-N	301.350	0.928	0	40	DCAB	
C[C@H]1CN([C@H](C)CNC(=O)NCCc2cnn(C)c2)C[C@@H](C)O1	106100871	ZWOSCXNMWZCCPZ-MCIONIFRSA-N	323.441	0.760	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CCCN(CC(=O)NC2CCCC2)C1	52669267	DFLIUOYIBGQWKS-GFCCVEGCSA-N	303.428	0.059	0	40	DCAB	
Cc1ncccc1C(=O)N1CCN(CC(=O)NC2CC2)CC1	108254897	BBVKOQBZZHSUQX-UHFFFAOYSA-N	302.378	0.426	0	40	DCAB	
CCCCN(C)S(=O)(=O)NCCN1C[C@H](C)O[C@H](C)C1	58314748	JCPBSDXWJACFMH-BETUJISGSA-N	307.460	0.662	0	40	DCAB	
CCOc1ccc(-n2nc(CO)c(C(=O)NC[C@H](C)O)n2)cc1	8613630	LZSTVCLCFQQQIE-JTQLQIEISA-N	320.349	0.269	0	40	DCAB	
COc1c(C(=O)N2CCC[C@H](n3cncn3)C2)c(C)nn1C	72281086	YGHNDULTPGYAPG-NSHDSACASA-N	304.354	0.806	0	40	DCAB	
CCc1nc(CN2CCC[C@H](N(C)CCn3cncn3)C2)no1	71882279	IALKOQNRHKIFJX-ZDUSSCGKSA-N	319.413	0.820	0	40	DCAB	
COc1ccc(C2=CCN(C(=O)[C@@H]3CNC(=O)N3)CC2)cc1	89438969	PGTHBOVIFMKJKY-AWEZNQCLSA-N	301.346	0.992	0	40	DCAB	
CN(C)C(=O)[C@H]1CN(Cc2cnn(C)c2)Cc2ncn(C)c21	306128949	HPACOQZZLKWTRM-LBPRGKRZSA-N	302.382	0.341	0	40	DCAB	
Cc1cc(C(=O)N[C@H]2[C@H](O)[C@H](O)C[C@@H]2c2ccccc2)nn1C	72321741	GSPIELSQHVSPQR-DTZQCDIJSA-N	315.373	0.736	0	40	DCAB	biogenic,in-vitro
Cc1cccc(N2CCN(CC(=O)N3CCNC3=O)CC2)c1C	35338831	FTRRPEUYUDOPJO-UHFFFAOYSA-N	316.405	0.977	0	40	DCAB	
CN(C)c1nc([C@@H]2CCN(C(=O)c3cccnc3)C2)cc(=O)[nH]1	72395202	NTSUDUKYDGHRJO-GFCCVEGCSA-N	313.361	0.861	0	40	DCAB	
CC[C@H](C)c1noc([C@H]2CCCN(C(=O)Cn3cnnn3)C2)n1	40714794	FHXRQBFYSVLZMU-QWRGUYRKSA-N	319.369	0.976	0	40	DCAB	
COC(=O)[C@@H](NCc1cncc(Br)c1)[C@H](C)O	191963661	FWTAILZKQMDYQP-XVKPBYJWSA-N	303.156	0.856	0	40	DCAB	
CCn1ncc(CNC(=O)N[C@@H]2CC(=O)N([C@H]3C[C@@H]3C)C2)n1	527814918	ZCFNKGDCBVJKPV-UMNHJUIQSA-N	306.370	0.107	0	40	DCAB	
Cc1nc2c(c(N(C)C)n1)CCN(C(=O)[C@H]1CCOC1)CC2	96083806	WJKQCEHRTXBXQR-LBPRGKRZSA-N	304.394	0.815	0	40	DCAB	
Cn1cnc(S(=O)(=O)NC[C@@](C)(O)c2cccs2)c1	96025991	DETNCNMYELTVPP-LLVKDONJSA-N	301.393	0.668	0	40	DCAB	
Cc1cccc(CN2C[C@@H]3CN(CC(=O)N(C)C)C[C@@H]3C2=O)c1	96245275	GQCZNHLXYAGRSJ-HOTGVXAUSA-N	315.417	0.973	0	40	DCAB	
CC(C)NC(=O)Cc1cn2c(n1)[C@H](C)N(S(C)(=O)=O)CC2	247997506	MXKCAOYUNHQUDF-JTQLQIEISA-N	314.411	0.286	0	40	DCAB	
COC[C@@H]1CCS(=O)(=O)C12CN(C(=O)c1ccc(C)cn1)C2	247919641	NIRGDOOPVDPOLC-LBPRGKRZSA-N	324.402	0.666	0	40	DCAB	
O=C(CCN1CCCC1=O)N[C@@H]1CC[C@@H](n2ccnc2)[C@@H]1O	257240556	HUBJEXCJGRSRTP-LALPHHSUSA-N	306.366	0.076	0	40	DCAB	
CNC(=O)[C@]1(C)CN(C(=O)c2cc(CC(C)C)nn2C)CCO1	257335107	YIRUHYZXWLIFLU-INIZCTEOSA-N	322.409	0.596	0	40	DCAB	
Cn1ccc(C(=O)NC[C@H]2C[C@@]3(C)[C@@H](O)CCCC[C@H]3N2)n1	257290840	QENUELOVZKURCP-OEYIWLLWSA-N	306.410	0.822	0	40	DCAB	
Cc1nccn1CC(=O)N1C[C@@H](O)[C@H](Oc2cccc(F)c2)C1	257336704	YPRBHPXEXPTJGD-HUUCEWRRSA-N	319.336	0.981	0	40	DCAB	
O=C(O)[C@@H](CNS(=O)(=O)C1CC1)Oc1ccc(F)cc1	547570959	SNASULGHXZIFNA-LLVKDONJSA-N	303.311	0.740	0	40	DCAB	
NC(=O)C1CCN(CC(=O)N2CCO[C@@H]3CCCC[C@@H]32)CC1	51186153	LSHFXNLYGJTDIL-UONOGXRCSA-N	309.410	0.354	0	40	DCAB	
COc1ccnc(N2CCN(c3nccc(N(C)C)n3)CC2)n1	301684718	LAEMNCGHMSJOKE-UHFFFAOYSA-N	315.381	0.668	0	40	DCAB	
NC(=O)c1cccc(C(=O)N2CCN([C@H]3CCC[C@@H]3O)CC2)c1	84364142	AWSMWFULVFWJMK-GJZGRUSLSA-N	317.389	0.457	0	40	DCAB	
CCOC(=O)C(NC(C)=O)(C(=O)OCC)[C@@H]1CCCCC1=O	5618486	SSYDRRWVHCOEBH-LLVKDONJSA-N	313.350	0.747	0	40	DCAB	
COCCNC(=O)[C@]12C[C@H]1CCN2C(=O)c1cc(C)nn1C	2056224988	ORDKYVVIZPGGBH-ABAIWWIYSA-N	306.366	0.096	0	40	DCAB	
CC(C)NC(=O)[C@@H]1C[C@@H]2CN(C(=O)c3ncn(C)n3)C[C@@H]2C1	1565553862	FJINZOKSCVAJMG-CNDDSTCGSA-N	305.382	0.438	0	40	DCAB	
COCCn1cc2c(n1)[C@H](CNC(=O)CC1(O)CCC1)OCC2	1565549737	ASOPQEGVDIOUSZ-ZDUSSCGKSA-N	323.393	0.565	0	40	DCAB	
COCCNC(=O)[C@@H]1CCc2c(C(=O)NCC(C)C)ncn2C1	2055718047	XWXANBRVMOCSSB-GFCCVEGCSA-N	322.409	0.594	0	40	DCAB	
COCCNC(=O)N1CCC(N2C(=O)CSC2=O)CC1	206983763	WBKHUWKQJWVPHH-UHFFFAOYSA-N	301.368	0.502	0	40	DCAB	
O=C(Cn1c(=O)oc2ccccc21)NC[C@@H]1CCS(=O)(=O)C1	44457223	HSYAYJVTFNSGQM-JTQLQIEISA-N	324.358	0.145	0	40	DCAB	
Cc1cnc(C(=O)N2CCCC[C@H]2c2cc(C(N)=O)[nH]n2)cn1	225557453	LCNRNQOTUVTQNA-ZDUSSCGKSA-N	314.349	0.974	0	40	DCAB	
CC(C)OC(=O)[C@@H]1[C@H]2C=C[C@]3(CN(C[C@@H]4CCCO4)C(=O)[C@H]13)O2	545316	ODFODHMLWHLQBT-GMIGGYDBSA-N	321.373	0.899	0	40	DCAB	
CS(=O)(=O)NCCNC(=O)NCc1cccc(Cl)c1	45652668	UCGVIYHHDQMEQC-UHFFFAOYSA-N	305.787	0.688	0	40	DCAB	
CC(C)Cn1c(N)c(C(=O)CN2CCC[C@@H](C)C2)c(=O)[nH]c1=O	28903813	VVYMXDZCQIAHRI-LLVKDONJSA-N	322.409	0.689	0	40	DCAB	
COc1ccccc1OC[C@@H](O)CN1C(=O)NC(C)(C)C1=O	787166	UIGBHQVGYGQNMW-JTQLQIEISA-N	308.334	0.765	0	40	DCAB	
CCS(=O)(=O)c1ccc(N2C(N)=NC(N)=NC2(C)C)cc1	1842840	NQZRQFQJBBBTGR-UHFFFAOYSA-N	309.395	0.666	0	40	DCAB	
C[C@H](O)CN1CCN(CC(=O)NCCCc2ccccc2)CC1	69652515	LZAWBBCBCJLGCZ-INIZCTEOSA-N	319.449	0.734	0	40	DCAB	
COCCN(CCOC)S(=O)(=O)c1cccc(C(=O)O)c1	2655717	SWDHUAAHZSDXPZ-UHFFFAOYSA-N	317.363	0.668	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccn(-c2ccccc2)n1	32977423	XLZZMOXCIAUJCJ-LLVKDONJSA-N	305.359	0.789	0	40	DCAB	
C[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CCO1	42627907	URZDHBXBWFSZOO-SECBINFHSA-N	312.347	0.427	0	40	DCAB	
CCCNC(=O)CN1CCN(c2cc(Cl)nc(N)n2)CC1	24056601	NRYSSHRFRSCAFT-UHFFFAOYSA-N	312.805	0.360	0	40	DCAB	
CN(Cc1cnn(C)c1)C(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1	44913632	XVBSAGNUDZNUSD-JTQLQIEISA-N	318.299	0.789	0	40	DCAB	
Cc1ccc(S(=O)(=O)Cc2cc(=O)n(C)c(=O)n2C)c(C)c1	44948067	QTOXXPSGIBEOAV-UHFFFAOYSA-N	322.386	0.675	0	40	DCAB	
C[C@@]1(C(=O)NCCN2CCCS2(=O)=O)CC1(Cl)Cl	58394033	YWYSDCRNVAAZBB-VIFPVBQESA-N	315.222	0.722	0	40	DCAB	
CC(=O)N1CCC(C(=O)NCc2c(C)cc(C)[nH]c2=O)CC1	10458087	WVBTZCNEQJSENA-UHFFFAOYSA-N	305.378	0.866	0	40	DCAB	
CCOc1ncccc1CNC(=O)N[C@@H]1CCS(=O)(=O)C1	48251581	QEJXNQMGTMDFPT-LLVKDONJSA-N	313.379	0.467	0	40	DCAB	
OCCN1CCC(CNCc2cnc(N3CCCC3)nc2)CC1	69442706	YEPVDWGXQDWIJJ-UHFFFAOYSA-N	319.453	0.871	0	40	DCAB	
NC(=O)CSc1nnc([C@H]2COc3ccccc3O2)n1N	6054015	VFVHWLQRPBEYRL-SECBINFHSA-N	307.335	0.082	0	40	DCAB	
O=C([C@H]1CC(=O)N(C2CCCC2)C1)N1CCCn2ncnc21	65503540	ZLVNELBNUWOCJF-NSHDSACASA-N	303.366	0.806	0	40	DCAB	
CC[C@@H]1CN(C(=O)NC2CCN(S(C)(=O)=O)CC2)CCO1	65610073	PFQWGQDUIZURIK-GFCCVEGCSA-N	319.427	0.231	0	40	DCAB	
C[C@@H]1CCc2c(sc(NC(=O)Cn3cnnn3)c2C(N)=O)C1	14230443	BNBVFIGZMQIDFW-SSDOTTSWSA-N	320.378	0.597	0	40	DCAB	
Cc1cnn(C[C@H]2CCCCN2CCN2C(=O)CNC2=O)c1	69976584	HRZFGUKEHWSJIS-CYBMUJFWSA-N	305.382	0.598	0	40	DCAB	
C[C@@]1(NC(=O)c2cnc3ccccc3n2)CCS(=O)(=O)C1	6848738	AYKXIIIASQDNPO-CQSZACIVSA-N	305.359	0.937	0	40	DCAB	
CN1CCN2C[C@@H](NC(=O)c3nn(C)c4c3CCCC4)C[C@H]2C1	67869388	QODGBEIJGKHHHQ-STQMWFEESA-N	317.437	0.417	0	40	DCAB	
CC(=O)N1CCC[C@@H]1[C@H]1CCCN1CCC(=O)N1CCOCC1	71880585	LAJLSZKREBSRQK-HZPDHXFCSA-N	323.437	0.711	0	40	DCAB	
Cc1cc(NC(=O)CN2CCn3c(nnc3C3CC3)C2)n(C)n1	71880242	NVTOPXAKOXVGRY-UHFFFAOYSA-N	315.381	0.652	0	40	DCAB	
O=C(NCCN1CCOCC1)c1ccc(Cn2cccn2)o1	27981338	ITQWCSZJEASFII-UHFFFAOYSA-N	304.350	0.586	0	40	DCAB	
NC(=O)[C@H]1CCCN(c2cc(N3CCC[C@H]3CO)ncn2)C1	72275997	OEJNSUZEJFEMML-RYUDHWBXSA-N	305.382	0.139	0	40	DCAB	
CC(C)c1ncc2c(n1)CN(CCCNS(C)(=O)=O)CC2	75605973	JMMHFPFMWZIQRH-UHFFFAOYSA-N	312.439	0.897	0	40	DCAB	
Cc1nc(N(C)C)sc1CCNC(=O)c1nccnc1N	95394501	LNGCJRGXEZKPAQ-UHFFFAOYSA-N	306.395	0.862	0	40	DCAB	
COC[C@@H](O)CN1CC[C@H](N(C)Cc2noc(C3CC3)n2)C1	95402650	XIISANZGPUGSJR-STQMWFEESA-N	310.398	0.460	0	40	DCAB	
CCCN1C[C@H]2Cc3nnc(C(=O)NCCOC)n3C[C@H]2C1	306137210	QOZNFZXNCVOYSU-VXGBXAGGSA-N	307.398	0.168	0	40	DCAB	
CC(C)CCNC(=O)[C@@H]1CCCN(S(=O)(=O)N(C)C)C1	30849476	XXBXQFBBTJIZNR-GFCCVEGCSA-N	305.444	0.667	0	40	DCAB	
CN(C)C(=O)CN1CCC[C@H](c2nccnc2-n2ccnc2)C1	72350642	UKPJEHMGDGLEJK-ZDUSSCGKSA-N	314.393	0.930	0	40	DCAB	
CC(C)C[C@@H]1OCCC[C@@H]1NC(=O)NCCS(C)(=O)=O	187701715	IYYKJWWBRCIILJ-RYUDHWBXSA-N	306.428	0.924	0	40	DCAB	
Cc1cc(C)n2nc(S(=O)(=O)Cc3ccnn3C)nc2n1	195088888	DWEMPPXGRVOINF-UHFFFAOYSA-N	306.351	0.449	0	40	DCAB	
CCN(CC)CCCNC(=O)C(=O)Nc1n[nH]c2ncccc12	44890749	HWDIVHFREPASGP-UHFFFAOYSA-N	318.381	0.745	0	40	DCAB	
Cc1ccc(N[C@@H]2CO[C@@]3(CCN(S(C)(=O)=O)C3)C2)nn1	96072799	LPKKAELAUCTFLS-AAEUAGOBSA-N	312.395	0.390	0	40	DCAB	
COCC(=O)N1CCc2ncc(CNc3ccccn3)n2CC1	96197126	FUZDCVNVDSMOGO-UHFFFAOYSA-N	315.377	0.921	0	40	DCAB	
CN(C)CC(=O)N1CCO[C@H]2[C@@H]1CC[C@@H]2COc1ncccn1	96082514	BDCHLFJQJYSWPD-VNHYZAJKSA-N	320.393	0.423	0	40	DCAB	
COCCNC(=O)[C@H]1C[C@@H]2CCN(c3ccncn3)C[C@@H]2O1	96043180	UBLNQHMVIMNVHH-XQQFMLRXSA-N	306.366	0.223	0	40	DCAB	
CS(=O)(=O)NC[C@H]1CN(Cc2ccoc2)Cc2ccnn21	247508892	HREZGCLBWOPDKP-ZDUSSCGKSA-N	310.379	0.582	0	40	DCAB	
Cc1nccc([C@H]2CN(C(=O)C(C)(C)n3cncn3)CCO2)n1	257244660	IMGRARITMOIWSE-CYBMUJFWSA-N	316.365	0.712	0	40	DCAB	
COCCNS(=O)(=O)c1ccc2c(c1)O[C@H](C)C(=O)N2	252485687	HBRHSLGGBZUBRN-MRVPVSSYSA-N	300.336	0.331	0	40	DCAB	
O=C(CCCn1cncn1)N[C@@H]1CCC[C@@H](N2CCCC2)[C@@H]1O	257210172	BTNOMLPUTODKPC-IIAWOOMASA-N	321.425	0.552	0	40	DCAB	
CCCc1nnc(N2C(=S)N[C@H]3CS(=O)(=O)C[C@H]32)s1	575423099	OAXQYFYYWPBZCR-NKWVEPMBSA-N	318.449	0.351	0	40	DCAB	
CN(C)C[C@H]1CCn2nccc2CN1C(=O)c1cc(O)ncn1	585097851	RXSFMAULCKCITG-LLVKDONJSA-N	316.365	0.355	0	40	DCAB	
CO[C@@H]1COC[C@@H](CNC(=O)CCOc2ccccc2)[C@@H]1O	643585678	YHOFRXIPPXXMKN-XPKDYRNWSA-N	309.362	0.594	0	40	DCAB	
COc1ccc(CCS(=O)(=O)NC[C@]2(O)CCOC2)cc1	575415685	OHCTVALBQSYTGP-CQSZACIVSA-N	315.391	0.309	0	40	DCAB	
CN1C(=O)[C@H]2CN(c3cc(C(F)(F)F)ncn3)C[C@@H]2C1=O	1888834385	BXTPMZPMTQPJCV-BQBZGAKWSA-N	300.240	0.546	0	40	DCAB	
C[C@@]1(c2n[nH]cc2C(N)=O)CCCN(C(=O)c2cc[nH]n2)C1	1848356321	ULYJWXSYUADRQG-CQSZACIVSA-N	302.338	0.426	0	40	DCAB	
CN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C1CCCCCC1	29166354	RGPXCDMPGNZDSZ-LBPRGKRZSA-N	302.440	0.944	0	40	DCAB	
CS(=O)(=O)N1CCC2(CN(C(=O)C3CC(F)(F)C3)C2)C1	1565553305	SVDSRLVMBZWUAC-UHFFFAOYSA-N	308.350	0.526	0	40	DCAB	
Cc1ccc(C(=O)N2CC3(CCN(S(C)(=O)=O)C3)C2)cn1	2055806579	MYSIZVJDGBIDEA-UHFFFAOYSA-N	309.391	0.498	0	40	DCAB	
Cn1nccc1-c1cncc(CNC(=O)N2CCNC2=O)c1	575614878	ACVHBWDASMQRCI-UHFFFAOYSA-N	300.322	0.717	0	40	DCAB	
Cc1noc(C)c1CCC(=O)N1CCN(S(C)(=O)=O)CC1	40480860	SDEWUXFMGDBCAV-UHFFFAOYSA-N	315.395	0.328	0	40	DCAB	
COCCNC(=O)Nc1cccc(OCCS(C)(=O)=O)c1	69665759	JHIHLRNDZMNKMJ-UHFFFAOYSA-N	316.379	0.878	0	40	DCAB	
NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)cc1	214401	MWRFKQKVOHOVAF-VXGBXAGGSA-N	324.358	0.940	0	40	DCAB	
O=C1NCCN(C(=O)C2CCOCC2)[C@H]1Cc1ccccc1	20777647	WWWPLGDBEZBPQM-HNNXBMFYSA-N	302.374	0.983	0	40	DCAB	
Nc1nnc(SCC(=O)OCC(=O)N2CCCCC2)s1	2622153	IDXOEZOMLNITGL-UHFFFAOYSA-N	316.408	0.768	0	40	DCAB	
COc1ccc(S(N)(=O)=O)cc1C(=O)O[C@H]1CCCC1=O	7983554	ADFAFYBUALKAPK-LBPRGKRZSA-N	313.331	0.621	0	40	DCAB	
CC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@@H](OC(=O)c3ccccc3)[C@H]2O1	8700278	FVMGHHSPTSHJCW-FTQJZPFOSA-N	324.329	0.442	0	40	DCAB	
COC(=O)C1=NN[C@]2(CC(=O)N(c3ccc(Cl)cc3)C2=O)C1	507247	ZRRPDEBQUBBBAS-AWEZNQCLSA-N	321.720	0.864	0	40	DCAB	
COc1cc(C(=O)NCC(=O)NC(C)C)cc(OC)c1OC	17301043	RJFSUIMMANKRGJ-UHFFFAOYSA-N	310.350	0.967	0	40	DCAB	
CCN1CCN([C@H]2CC(=O)N(c3cccc(OC)c3)C2=O)CC1	101274152	DCWHRTDIXPHZGK-HNNXBMFYSA-N	317.389	0.965	0	40	DCAB	
C[C@H]1CN([C@@H](C)CNC(=O)Cn2ccccc2=O)C[C@@H](C)O1	47494420	BGYWMPQCKDNNIW-MELADBBJSA-N	307.394	0.462	0	40	DCAB	
CC(C)(C)NC(=O)CN1CCN(c2ncccc2C(N)=O)CC1	24054141	NOZJOCJREKOKDH-UHFFFAOYSA-N	319.409	0.217	0	40	DCAB	
CN(C(=O)CC[C@H]1NC(=O)NC1=O)C1Cc2ccccc2C1	56299913	QMUPLDKSHUZZEI-CYBMUJFWSA-N	301.346	0.600	0	40	DCAB	
C[C@H](c1nnnn1-c1ccccc1)N1C[C@H]2[C@@H](C1)OCCN2C	108120884	GKKXFAURACPONY-VHDGCEQUSA-N	314.393	0.738	0	40	DCAB	
COC(=O)C[C@H](NC(=O)Cn1cnnn1)c1ccc(F)cc1	59959561	GIAHVLAVOGGDQV-NSHDSACASA-N	307.285	0.233	0	40	DCAB	
CC(C)CN1CCO[C@H](CNC(=O)C2=NN(C)C(=O)CC2)C1	44893834	CHIQDFRSEANCEG-GFCCVEGCSA-N	310.398	0.068	0	40	DCAB	
CC(C)Oc1ncccc1CNC(=O)[C@H](C)S(C)(=O)=O	44952758	HBXFYRVQZFIIRK-JTQLQIEISA-N	300.380	0.918	0	40	DCAB	
CC(C)[C@H](NC(=O)[C@H](C)n1nnc2ccccc2c1=O)C(=O)O	2205072	NNOKWCXHLLNIEA-CABZTGNLSA-N	318.333	0.578	0	40	DCAB	
CC(C)N1CCN(C(=O)Cn2nc3ccccn3c2=O)CC1	45522324	QZTUPZFOXCBCKN-UHFFFAOYSA-N	303.366	0.049	0	40	DCAB	
COCCCNc1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	3313521	JKDXBMOZAPGXOP-UHFFFAOYSA-N	304.350	0.616	0	40	DCAB	
COCCNC(=O)NC(=O)CSc1nc(C)c(C)c(C)n1	3355375	CIIRMKJIJKLRAK-UHFFFAOYSA-N	312.395	0.966	0	40	DCAB	
NC(=O)COc1ccc(CCO)cc1-n1nc2ccccc2n1	14670925	XICLTCVUSGOFGM-UHFFFAOYSA-N	312.329	0.819	0	40	DCAB	
CCCCN(C)S(=O)(=O)NC[C@H]1CCCN1CCOC	69417186	XZRAIEIXYSVRFK-CYBMUJFWSA-N	307.460	0.664	0	40	DCAB	
Cc1cnn(CCNCC(=O)NCCOc2ccccc2)c1	72253076	BGHKADAFLCXESM-UHFFFAOYSA-N	302.378	0.976	0	40	DCAB	
O=C(CNC(=O)c1ccc2c(c1)OCO2)NCc1ccccn1	9322921	KFDVTOSCTVBIQD-UHFFFAOYSA-N	313.313	0.857	0	40	DCAB	
Cc1cnn(CCC(=O)N2CCN([C@H]3CCC[C@@H]3O)CC2)c1	72269251	PXMINRDLQLLSMB-GJZGRUSLSA-N	306.410	0.639	0	40	DCAB	
C[C@H](C(=O)N1CCCN(Cc2nccn2C)CC1)n1cccn1	72279613	HMPXXHZKZKQGLO-CQSZACIVSA-N	316.409	0.912	0	40	DCAB	
Cc1nc(CN(C)[C@H]2CCN(CCc3cnn(C)c3)C2)no1	76047361	ICYNGSKLLXMIPE-AWEZNQCLSA-N	304.398	0.860	0	40	DCAB	
CCc1nc([C@@H]2CCCN2C(=O)CN2CSCC2=O)no1	76044064	WUYLLFNPTNHLOF-VIFPVBQESA-N	310.379	0.828	0	40	DCAB	
CNS(=O)(=O)c1ccccc1CNC(=O)c1cncc(O)c1	95395267	ZQNPOZCYIABZFI-UHFFFAOYSA-N	321.358	0.625	0	40	DCAB	
C[C@H]1C[C@H](NS(=O)(=O)c2ccc3c(c2)C(=O)NCC3)CCO1	95455542	YDNPKUFRUJJJMY-CMPLNLGQSA-N	324.402	0.818	0	40	DCAB	
C[C@@H](C(=O)NCc1ccn(C)n1)N1C(=O)NC2(CCCC2)C1=O	95451831	UGCQJLFQUORLSN-JTQLQIEISA-N	319.365	0.289	0	40	DCAB	
Cc1cccc(OCCCNC(=O)Cn2ccc(=O)[nH]c2=O)c1	33238609	FPOZNBHPCDJOQS-UHFFFAOYSA-N	317.345	0.430	0	40	DCAB	
CN1C(=O)[C@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	4722470	DCRBRVDUGWUHLR-ZOPJHEKZSA-N	311.341	0.543	0	40	DCAB	
O=C(C[C@H]1NC(=O)c2ccccc2NC1=O)NC[C@@H]1CCCO1	36594812	LAYFBHVJECGSIG-GXFFZTMASA-N	317.345	0.422	0	40	DCAB	
CCOC(=O)[C@@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)C1	45953629	MPQMLPHUIVFISF-SECBINFHSA-N	312.347	0.250	0	40	DCAB	
COCC(=O)N[C@H]1CO[C@@H](CN(C)CCc2ccccc2)[C@@H]1O	514289071	RBWYFNIBMRDUBZ-YQQAZPJKSA-N	322.405	0.052	0	40	DCAB	biogenic,in-vitro
CS(=O)(=O)[C@@H](CO)[C@H](O)c1ccc(Br)cc1	96521759	QQLPXBFKWTUGAI-VHSXEESVSA-N	309.181	0.888	0	40	DCAB	
O=C(O)CN1CCN(Cc2ccccc2Cl)S1(=O)=O	96517066	PTYZYXLLNNDXKL-UHFFFAOYSA-N	304.755	0.787	0	40	DCAB	
O=C1[C@@H]2CN(S(=O)(=O)C3CC3)C[C@H]2CCN1c1cncnc1	247702557	AUNMDSKFFUPVNU-ZWNOBZJWSA-N	322.390	0.254	0	40	DCAB	
COCC(=O)NC[C@H]1CN(C2CCOCC2)Cc2cncn21	247839002	NEGPNWOCZIXZJA-AWEZNQCLSA-N	308.382	0.181	0	40	DCAB	
COCC(=O)NC[C@H]1CN(Cc2cccnc2)Cc2cncn21	247817621	GUKGWRAFNCQZHV-HNNXBMFYSA-N	315.377	0.598	0	40	DCAB	
CNC(=O)[C@H]1CN(C(=O)Cn2nc(C)cc2C)CCN1C(C)C	257314245	UWABFKMBNUAOJR-CQSZACIVSA-N	321.425	0.167	0	40	DCAB	
CN1C(=O)CO[C@H]2CN(Cc3ccnc(N4CCCC4)n3)C[C@@H]21	257252073	JTKUBECQNSGPNA-KBPBESRZSA-N	317.393	0.118	0	40	DCAB	
CCc1[nH]nc(C(=O)N(C)[C@@H]2COC[C@@H](OC)[C@H]2OC)c1C	585287928	IGKVVKOQIGHESK-BZPMIXESSA-N	311.382	0.781	0	40	DCAB	
O=C(c1cccnn1)N1CCO[C@@](CO)(Cc2ccccc2)C1	585269104	KCXNGITZIXCYSP-KRWDZBQOSA-N	313.357	0.923	0	40	DCAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)c2ccc3c(c2)OCCO3)[C@@H]1O	585285503	DZXUNSNATGXOKX-DFBGVHRSSA-N	323.345	0.305	0	40	DCAB	
Cc1cc(CN(C)C(=O)[C@@H]2CCCN2S(C)(=O)=O)no1	44916692	MVQLRJNWNFZYHO-NSHDSACASA-N	301.368	0.365	0	40	DCAB	
c1cnc(N2CCN(c3cc(-n4ccnc4)ncn3)CC2)nc1	77210513	VIZBDSRTHALLDK-UHFFFAOYSA-N	308.349	0.779	0	40	DCAB	
CCC(=O)N1CCN(c2cc(N3CCOCC3)cnn2)CC1	96098689	FOIBFGMNFBQEGX-UHFFFAOYSA-N	305.382	0.372	0	40	DCAB	
O=C(CN1CCN(C(=O)c2ccccc2O)CC1)N1CCCC1	96993766	JKRIXPNRZWTAKF-UHFFFAOYSA-N	317.389	0.772	0	40	DCAB	
O=C1NC(=O)C2(CCN(c3ncnc4c3CCCC4)CC2)N1	675630803	PXOVLTAJCDPGLO-UHFFFAOYSA-N	301.350	0.534	0	40	DCAB	
Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCCO3)n1N	5993038	ZTTZLGIPPMGBSY-UHFFFAOYSA-N	321.362	0.802	0	40	DCAB	
O=C(O)CCNC(=O)c1ccc(C(=O)NCCC(=O)O)cc1	5944674	QBCJYUYHMPMKDO-UHFFFAOYSA-N	308.290	0.096	0	40	DCAB	
CCn1nnc2c(SCC(=O)NC[C@H]3CCCO3)ncnc21	13532212	PKRLWLKPOGPFNU-SECBINFHSA-N	322.394	0.629	0	40	DCAB	
Cc1c(C(=O)N2CCO[C@]3(CCCCN(C)C3=O)C2)cnn1C	2037978205	IFXUZSHZALXSFN-MRXNPFEDSA-N	320.393	0.582	0	40	DCAB	
Cc1cncc(C(=O)N2CCO[C@@]3(CCCCN(C)C3=O)C2)n1	2037978207	IHYZMTXCCYYMHX-INIZCTEOSA-N	318.377	0.639	0	40	DCAB	
O=C(c1cc[nH]n1)N1C[C@@H]2OCCN(C[C@H]3CCCO3)[C@H]2C1	1565545169	AXHLJVOTRFFHME-XBFCOCLRSA-N	306.366	0.114	0	40	DCAB	
CN(C)C[C@@H]1CO[C@@]2(COCCN(C(=O)C3(F)CC3)C2)C1	1565549450	XEKAVLNLLLSJAN-OCCSQVGLSA-N	300.374	0.684	0	40	DCAB	
CCOC(=O)C(NC(=O)c1ccc2cn[nH]c2c1)C(=O)OCC	32901438	DTPXNUWHDHOCBG-UHFFFAOYSA-N	319.317	0.788	0	40	DCAB	
CC(C)CN(CC(N)=O)S(=O)(=O)c1ncn(C)c1Cl	30337207	GIWHRFUMLUQDGU-UHFFFAOYSA-N	308.791	0.206	0	40	DCAB	
CC(C)c1c(C(=O)N2CCNC(=O)C2)cnn1-c1ccccn1	40513430	FJKRXNICADMVCV-UHFFFAOYSA-N	313.361	0.963	0	40	DCAB	
CC(C)Cn1c(N)c(C(=O)CN2CCC(C)CC2)c(=O)[nH]c1=O	28928031	UVRUBTFMULVIOR-UHFFFAOYSA-N	322.409	0.689	0	40	DCAB	
OCCN1CCN(Cc2nc(Cc3ccccc3)no2)CC1	46055633	LUASXRBELJSVOT-UHFFFAOYSA-N	302.378	0.770	0	40	DCAB	
COc1ccc(C(=O)N2CCN([C@H]3CCC[C@@H]3O)CC2)cn1	78789493	DKKCRAVFAZQSIE-KBPBESRZSA-N	305.378	0.761	0	40	DCAB	
C[C@@H](C(=O)Nc1nncs1)n1nnc2ccccc2c1=O	61717557	BFJPIRRJFWQGPX-ZETCQYMHSA-N	302.319	0.843	0	40	DCAB	
Cc1cc(N2C[C@]34C=C[C@@H](O3)[C@@H](C(=O)NC3CC3)[C@@H]4C2=O)no1	108234179	QNXVVHRREVQGSO-VSBTWAGUSA-N	315.329	0.548	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)N[C@@H](C)c2ccncc2)n(C)c1	27407824	JQVQTBYKBIEPGY-JTQLQIEISA-N	322.390	0.819	0	40	DCAB	
CN(C)C1(CNC(=O)C(=O)Nc2c[nH]ccc2=O)CCCCC1	44901266	CPPSPPJJHOFNCI-UHFFFAOYSA-N	320.393	0.694	0	40	DCAB	
Cn1cc(S(=O)(=O)NCc2cccnc2-n2cccn2)cn1	44937374	QQVAOVSKSIUCJY-UHFFFAOYSA-N	318.362	0.479	0	40	DCAB	
C[C@H](CNC(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1CCCC1	65427616	YPTMYIIXMXQETA-NEPJUHHUSA-N	303.428	0.299	0	40	DCAB	
CC[C@@H](CO)NC(=O)NC[C@]1(N2CCOCC2)CCSC1	65479745	UTRHQEJUKTVPMY-GXTWGEPZSA-N	317.455	0.264	0	40	DCAB	
COC(=O)C(C)(C)NC(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1	65415612	DRMGMPODCMTPKE-ZETCQYMHSA-N	310.272	0.465	0	40	DCAB	
Cc1nnc2n1C[C@H](NC(=O)c1cnn(-c3ccccc3)n1)CC2	65520142	XXUSIILOIDFMPJ-GFCCVEGCSA-N	323.360	0.912	0	40	DCAB	
Cc1ccc(-c2nnn(CC(=O)NC[C@@H]3CCCO3)n2)cc1	5491881	JIYUEEVLLJCOBY-ZDUSSCGKSA-N	301.350	0.944	0	40	DCAB	
CCc1nnsc1C(=O)N1CCO[C@H](c2nc(C)n[nH]2)C1	76045316	TYXYOICYGGYUGL-VIFPVBQESA-N	308.367	0.741	0	40	DCAB	
CN1C(=O)[C@H](NC(=O)C(=O)NCc2ccncc2)c2ccccc21	9341293	IXKNDTJXMPVGOH-CQSZACIVSA-N	324.340	0.532	0	40	DCAB	
Cc1nn(C)c2c(=O)n(CC(=O)Nc3ccc(F)cc3)nnc12	28559815	WGIGXHODSMRTBO-UHFFFAOYSA-N	316.296	0.611	0	40	DCAB	
CS(=O)(=O)N1[C@H]2CC[C@@H]1Cn1c(nc3ccccc3c1=O)C2	72327376	ZXIZPZUZQKQLBQ-WDEREUQCSA-N	319.386	0.745	0	40	DCAB	
CCCCc1noc([C@H]2CCCN(C(=O)Cn3cnnn3)C2)n1	40714759	MZWVCCGYLNALOF-NSHDSACASA-N	319.369	0.805	0	40	DCAB	
COc1ccc(O[C@@H]2CCN(C(=O)Cn3cccn3)C2)nn1	225437221	HWKBMWBFQJGGDU-LLVKDONJSA-N	303.322	0.362	0	40	DCAB	
COc1ccccc1CNC(=O)C(=O)NC[C@](C)(O)C1CC1	61976676	QKGUOOCBEWSDEX-INIZCTEOSA-N	306.362	0.589	0	40	DCAB	
CC(=O)NC[C@@H]1CN([C@@H](C(=O)O)c2ccc(F)cc2)CCO1	571290739	HWNLQDRSJKYMSS-ZIAGYGMSSA-N	310.325	0.788	0	40	DCAB	
CN(C(=O)c1ccc(-n2cncn2)cc1)[C@@H]1CCS(=O)(=O)C1	44889004	JSKZPCLMOFJWKG-CYBMUJFWSA-N	320.374	0.526	0	40	DCAB	
Cc1cc(C(=O)N2C[C@@H]3OCC(=O)N(CC(C)C)[C@@H]3C2)no1	96246394	UNXDLBFRHFWNBU-OLZOCXBDSA-N	307.350	0.691	0	40	DCAB	
CCN1CCN(C(=O)CCNC(=O)c2cc(C)nn2C)CC1	96192452	IPJBUKIJYIUKLU-UHFFFAOYSA-N	307.398	0.013	0	40	DCAB	
CC(C)[C@H]1OCC[C@H]1c1nc(CS(=O)(=O)N(C)C)no1	332404004	LDTHAXSGSDIDBM-MWLCHTKSSA-N	303.384	0.990	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(=O)CCc2c(C)noc2C)CCN1C	257331828	XULCWHQVUFJGKW-ZDUSSCGKSA-N	308.382	0.113	0	40	DCAB	
C[C@H](CO)NC(=O)C(=O)Nc1c(F)c(F)c(F)c(F)c1F	41379681	VAEZYXGTARCMAC-GSVOUGTGSA-N	312.194	0.818	0	40	DCAB	
Cc1cnc([C@H]2CN(S(=O)(=O)N3CCCC3)CCO2)cn1	257233233	GOIYLEQARQGWPS-CYBMUJFWSA-N	312.395	0.499	0	40	DCAB	
CC(C)(NC(=O)c1ccccc1F)C(=O)N[C@@H]1CC[C@@H](O)[C@@H]1O	257269191	MOYKPHFPRRVHQI-JHJVBQTASA-N	324.352	0.335	0	40	DCAB	
CC(=O)NC1CCN(C[C@]2(O)CCN(C(=O)CC3CC3)C2)CC1	257303624	SHYWBKKWHVSCDS-QGZVFWFLSA-N	323.437	0.350	0	40	DCAB	
CN1C(=O)CO[C@@H]2CCN(C(=O)COc3ccccc3F)C[C@@H]21	257221581	DPRZKRXSXXGHGK-GXTWGEPZSA-N	322.336	0.663	0	40	DCAB	
Cn1cccc(C(=O)NC2CCN(c3cnsn3)CC2)c1=O	575616471	OLNDPNWVTUUOQT-UHFFFAOYSA-N	319.390	0.636	0	40	DCAB	
Cc1ccc(OC[C@]2(O)COCCN(CCC(N)=O)C2)cc1	585268986	GNTCWDUJTHCVDL-MRXNPFEDSA-N	308.378	0.313	0	40	DCAB	
CC(C)C[C@@H](N)C(=O)NC[C@@H]1OCC(=O)N[C@@H]1c1ccccc1	585286451	YIYQVKHSUBFBEW-IJEWVQPXSA-N	319.405	0.732	0	40	DCAB	
COc1ccccc1OCC(=O)N1CC(Cn2cncn2)C1	824828070	NWHFNUBSYFQEHF-UHFFFAOYSA-N	302.334	0.824	0	40	DCAB	
O=C(Cn1ccc(=O)[nH]c1=O)Nc1ccc(OC(F)F)cc1	12814451	QGBGMKJZCKOARY-UHFFFAOYSA-N	311.244	0.777	0	40	DCAB	
Cc1nn(C)cc1CN1CCO[C@@H](C(=O)NC2CCCC2)C1	19747830	OGQFFMPTIQCWOK-OAHLLOKOSA-N	306.410	0.988	0	40	DCAB	
C[C@H]1Oc2ccccc2O[C@H]1C(=O)Nc1ncn(CC(=O)O)n1	647784489	WKAJJUXBXSDBSR-PRHODGIISA-N	318.289	0.530	0	40	DCAB	
Cc1cc(O)ccc1NC(=O)C[C@H](C(=O)O)N1CCN(C)CC1	22809364	JDCZFYARDXIQHQ-CQSZACIVSA-N	321.377	0.730	0	40	DCAB	
CN1CCN(NC(=O)N[C@H]2CC(=O)N(c3ccccc3)C2)CC1	5123266	GNJSHXFTYFDFGW-ZDUSSCGKSA-N	317.393	0.254	0	40	DCAB	
O=C(CN1CCO[C@@H](C(=O)NC2CC2)C1)Nc1ccccc1F	2086869140	XBFDWWJVCLIEFW-CQSZACIVSA-N	321.352	0.744	0	40	DCAB	
CS(=O)(=O)NCCN1CCC[C@H](c2nncn2C2CC2)C1	152477069	VENQLIKITWYKTC-NSHDSACASA-N	313.427	0.342	0	40	DCAB	
CCC[C@@H](NC(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1)C(=O)O	36836904	UQMHCVVEGHPLDX-JGVFFNPUSA-N	310.272	0.767	0	40	DCAB	
COC(=O)c1ccc(NC(=O)COC(=O)C2=COCCO2)cc1	4871321	ZUAGMAQEPXMFPB-UHFFFAOYSA-N	321.285	0.843	0	40	DCAB	
C[C@@H](CN1CCOCC1)NC(=O)c1cnc2sccn2c1=O	46887932	CMNGOYZPCYJWQO-JTQLQIEISA-N	322.390	0.207	0	40	DCAB	
O=C(CNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1)NC1CC1	12389443	XCYRZYNTUUDHET-LLVKDONJSA-N	301.346	0.434	0	40	DCAB	
CCn1c(=O)c(C)nc2cc(/C(O)=N/S(C)(=O)=O)ccc21	42279435	GRXONVKKJHIVPS-UHFFFAOYSA-N	309.347	0.989	0	40	DCAB	
O=C(CN1CCCCCC1=O)N1CCN(C[C@@H]2CCCO2)CC1	23584415	GMWYVTQLWJXFPH-HNNXBMFYSA-N	323.437	0.712	0	40	DCAB	
Cc1noc([C@@H]2CCCN(CC(=O)N3CCO[C@H](C)C3)C2)n1	54676414	DRDBOMQNAOBIOU-DGCLKSJQSA-N	308.382	0.805	0	40	DCAB	
CN(C)C(=O)COc1cc(C(=O)Nc2nccs2)nn1C	57312682	UDZAYDPQRJBYPT-UHFFFAOYSA-N	309.351	0.596	0	40	DCAB	
CCCc1cc(C(=O)NCCn2nc3ccccn3c2=O)[nH]n1	57240235	XNRZKSUUKSCIQY-UHFFFAOYSA-N	314.349	0.602	0	40	DCAB	
COC(=O)[C@@H]1C=NN=C1S(=O)(=O)N(C)c1ccc(C)cc1	57478155	CLCRSEAEATYPCU-LLVKDONJSA-N	309.347	0.948	0	40	DCAB	
CN1N=C(C(=O)N2CCN(Cc3ccncc3)CC2)CCC1=O	44889445	QPLKXHBHFADWBY-UHFFFAOYSA-N	315.377	0.334	0	40	DCAB	
CCOC(=O)c1cnc(S[C@H]2CCCCNC2=O)nc1N	10269049	QQJNKHYEIVCFGC-VIFPVBQESA-N	310.379	0.996	0	40	DCAB	
C[C@@H](C(=O)NCc1cnn(-c2ccccc2)c1)S(C)(=O)=O	44936418	SXYUZPCDMSZLNA-NSHDSACASA-N	307.375	0.922	0	40	DCAB	
CNC(=O)COc1ccccc1CN[C@H]1CCc2ncnn2C1	69493535	QRMCVFLNZBZUDV-ZDUSSCGKSA-N	315.377	0.508	0	40	DCAB	
CNC(=O)c1ccc(OCc2cc(=O)n(C)c(=O)n2C)cc1	48311394	NTANWLYIRQYRLI-UHFFFAOYSA-N	303.318	0.023	0	40	DCAB	
CCC(C)(C)C(=O)OCCn1cnc2c1c(=O)n(C)c(=O)n2C	69414755	GEYFICALQMBIEK-UHFFFAOYSA-N	322.365	0.413	0	40	DCAB	
NS(=O)(=O)c1ccc(NC(=O)CNC(=O)c2ccco2)cc1	3405318	KAPKORNCEHWTMK-UHFFFAOYSA-N	323.330	0.296	0	40	DCAB	
COCCNC(=O)[C@@H]1CCC(=O)N1[C@H]1OC(=O)c2ccccc21	4045911	IUYZOULOQGLPIH-WFASDCNBSA-N	318.329	0.609	0	40	DCAB	biogenic
Cc1nc2ncnn2c(O)c1CCC(=O)NCCc1cnc[nH]1	13654552	TVTNKXLNDJEWRV-UHFFFAOYSA-N	315.337	0.153	0	40	DCAB	
Cn1c(Sc2nnnn2-c2ccccc2)cc(=O)n(C)c1=O	6219184	JIZZQALAYLUBCM-UHFFFAOYSA-N	316.346	0.211	0	40	DCAB	
COCC(=O)N1CCN(Cc2cn3c(C)cc(C)nc3n2)CC1	65462356	NQNWFTPXIWVFSW-UHFFFAOYSA-N	317.393	0.637	0	40	DCAB	
Cc1ncc(C(=O)NCCn2nc3ccccn3c2=O)s1	65402426	VTGBNYMIIZZDDT-UHFFFAOYSA-N	303.347	0.691	0	40	DCAB	
Cn1cnc(CNC(=O)N2CCCN(CC(F)(F)F)CC2)n1	92378128	NBXIQBUVKATLEX-UHFFFAOYSA-N	320.319	0.595	0	40	DCAB	
Cc1ccc(C(=O)N2CCC([C@]3(C)NC(=O)NC3=O)CC2)n1C	80923352	OLOYPBNFJLJDIK-INIZCTEOSA-N	318.377	0.784	0	40	DCAB	
C[C@H](OC(=O)c1ccccc1-n1cnnn1)C(=O)NC1CC1	9839560	DNDXEGFLXJQSLU-VIFPVBQESA-N	301.306	0.486	0	40	DCAB	
C[C@H]1CN(CC(=O)N2CCNC(=O)C2)C[C@H](c2ccccc2)O1	71828236	FXBVAKBWISAFTR-DZGCQCFKSA-N	317.389	0.407	0	40	DCAB	
CS(=O)(=O)NCC(=O)N1CCC[C@@H]1c1noc(C2CC2)n1	72299509	PAJVVLCIBTZUSD-SECBINFHSA-N	314.367	0.160	0	40	DCAB	
CNS(=O)(=O)CCCN1CCC[C@H](c2ccnn2C)C1	72277634	IDIPGAXCXBJEGY-LBPRGKRZSA-N	300.428	0.539	0	40	DCAB	
CC(C)S(=O)(=O)N1CC[C@H](NCc2ncc[nH]2)[C@H](C)C1	72300644	UAOBDCVLQCXGGF-NEPJUHHUSA-N	300.428	0.948	0	40	DCAB	
C[C@H](NC(=O)CN1CCc2nn(C)c(=O)cc2C1)c1ccco1	72302370	MFAQLNGKQZCONP-NSHDSACASA-N	316.361	0.609	0	40	DCAB	
CN(Cc1nccn1CC(F)(F)F)c1ccc(C(N)=O)nn1	95409109	WIHMQGBLZWJEOW-UHFFFAOYSA-N	314.271	0.971	0	40	DCAB	
CN(CC(=O)NCC(=O)NCc1ccco1)[C@@H]1CCSC1	89337142	ISAJKEZVXSBKIB-LLVKDONJSA-N	311.407	0.449	0	40	DCAB	
CNC(=O)CN1CCC(NS(=O)(=O)c2ccccc2)CC1	26976147	ASPHHJAGCJZUAY-UHFFFAOYSA-N	311.407	0.175	0	40	DCAB	
COCCCNC(=O)C(=O)Nc1cccc(-n2cnnc2)c1	49544434	YRJXICOUIBMAAF-UHFFFAOYSA-N	303.322	0.359	0	40	DCAB	
Cc1ccc(O[C@H]2CCCN(C(=O)c3c[nH]c(=O)[nH]3)C2)nn1	225463210	ZFNOYBYLPWUEGK-JTQLQIEISA-N	303.322	0.485	0	40	DCAB	
O=C(NC[C@@H](O)CN1CCOCC1)c1ccc(F)c(Cl)c1	195546298	QLRMHIGSSZAHPJ-LLVKDONJSA-N	316.760	0.902	0	40	DCAB	
CCn1nccc1C(=O)NCc1nc(-c2cc[nH]c(=O)c2)no1	225803175	RIJUGUDCANCFHD-UHFFFAOYSA-N	314.305	0.571	0	40	DCAB	
COc1ccc(CC(=O)N2CC[C@H](N3C(=O)COC3=O)C2)cc1	225699411	RAZJROCCSFAYOX-LBPRGKRZSA-N	318.329	0.817	0	40	DCAB	
Cc1ccc(N2CCO[C@H]3CN(C(=O)N4CCCC4)C[C@H]32)nn1	96054423	HZLAHDIDZFSGRT-KGLIPLIRSA-N	317.393	0.890	0	40	DCAB	
O=C(N1CCOCC1)N1CCc2ncnc(NC3CC3)c2CC1	96255503	ZITLEUMNMZVKKA-UHFFFAOYSA-N	317.393	0.904	0	40	DCAB	
Cn1cc(CN2CC[C@@H]3[C@@H]2CCN3C(=O)c2ccnnc2)cn1	96063982	OTAYOLBDGQXMGB-LSDHHAIUSA-N	312.377	0.699	0	40	DCAB	
CN1CC(=O)N(c2ccccc2)C[C@]12CCN(S(C)(=O)=O)C2	96230438	DMSMYANLPCDTQI-OAHLLOKOSA-N	323.418	0.369	0	40	DCAB	
CN(C)CCO[C@H]1CN(c2ncc(F)cn2)[C@@H]2CCCO[C@H]12	96040928	XAKZHBWMTRSBSF-RDBSUJKOSA-N	310.373	0.930	0	40	DCAB	
O=C1CCCN1C[C@H]1CN(S(=O)(=O)C2CC2)Cc2cncn21	248073259	ZBPYLKXRCRULEK-LBPRGKRZSA-N	324.406	0.354	0	40	DCAB	
Cc1cn(C)c([C@@H]2CCCN(C(=O)CN3CCOCC3)C2)n1	257303296	SGQHHXQGHAYDRB-CQSZACIVSA-N	306.410	0.767	0	40	DCAB	
CCCS(=O)(=O)N1CCO[C@H](CCc2cc(O)ncn2)C1	257229379	FXWWYEXYKDDXKO-GFCCVEGCSA-N	315.395	0.555	0	40	DCAB	
CN1CCC(C)(C(=O)N2CCC[C@@](O)(CCC(N)=O)C2)CC1	585279695	XGNQDFSSHUNKQX-MRXNPFEDSA-N	311.426	0.337	0	40	DCAB	
CC(C)CC(=O)N1CC2(CC[C@@H](CNS(C)(=O)=O)CO2)C1	585104363	HQWJSDBHBAKSPA-LBPRGKRZSA-N	318.439	0.589	0	40	DCAB	
Cn1cc(C(=O)N2CCC(C(=O)NCC(F)(F)F)CC2)nn1	42383186	VLPGWBBSZBGYMZ-UHFFFAOYSA-N	319.287	0.346	0	40	DCAB	
CN(CCCNC(=O)CNS(C)(=O)=O)c1ccccc1F	57047933	FGOXANFODPEOKT-UHFFFAOYSA-N	317.386	0.317	0	40	DCAB	
C[C@H]1CN(C(=O)C2(NS(C)(=O)=O)CCCCC2)CCO1	57255430	PARYQKPKTDMSKX-NSHDSACASA-N	304.412	0.486	0	40	DCAB	
O=C(C[C@H]1NC(=O)NC1=O)NCc1ccsc1-n1cccc1	56113667	JYDNIXOFTHVULU-SNVBAGLBSA-N	318.358	0.753	0	40	DCAB	
CCOC(=O)c1c[nH]c(N2CCC[C@H](C(=O)OCC)C2)nc1=O	14162970	JHDZDKRKYXALNV-JTQLQIEISA-N	323.349	0.726	0	40	DCAB	
O=C(NCCCN1CCCC1=O)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)O	169338324	ZUTVXFGIIVQHBD-UZGDPCLZSA-N	306.362	0.638	0	40	DCAB	
O=C1CCCN1CCC(=O)N1CCN([C@@H]2CCC[C@@H]2O)CC1	78789261	WEFYPMTXTBGCNQ-KGLIPLIRSA-N	309.410	0.057	0	40	DCAB	
Cc1ccc(N2CCN(c3nccn4c(C)nnc34)CC2)nn1	1889138796	CAQBNLCKGKOYQX-UHFFFAOYSA-N	310.365	0.858	0	40	DCAB	
C[C@@H]1C[C@@H]1CNC(=O)Cn1cc(Br)c(=O)[nH]c1=O	32384702	RHAZONHAUMRLMD-RNFRBKRXSA-N	316.155	0.071	0	40	DCAB	
CC(=O)N[C@@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)C1CCCC1	40489386	DMDYTMFVDYDKHD-QWHCGFSZSA-N	316.423	0.327	0	40	DCAB	
CCOC(=O)C1=NN[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12	100510410	QQXQXQPYWRSPSW-QWRGUYRKSA-N	301.302	0.375	0	40	DCAB	
O=C1NCCCC[C@H]1NS(=O)(=O)c1cc(F)cc(F)c1	40527177	FBBBOOWDZVBNDN-LLVKDONJSA-N	304.318	0.912	0	40	DCAB	
NC(=O)CCCNC(=O)NCCS(=O)(=O)c1ccccc1	71819695	QPXHVKKLNXPTAJ-UHFFFAOYSA-N	313.379	0.025	0	40	DCAB	
COc1ccc(C(=O)OCC(=O)N2CCCC[C@@H]2C(N)=O)cc1	7888796	ZTJKNNFWCBJBHZ-CYBMUJFWSA-N	320.345	0.718	0	40	DCAB	
Cc1nc2ncnn2c(O)c1CCC(=O)Nc1nncs1	105821796	FGIMDAXGRUNDIT-UHFFFAOYSA-N	305.323	0.561	0	40	DCAB	
Cc1cc(C(=O)N2CCN(c3cc(C)nc(N)n3)CC2)on1	52451029	RYFUVHDKGYRNGX-UHFFFAOYSA-N	302.338	0.626	0	40	DCAB	
COC(=O)[C@@]1(C)N[C@@H](c2ccc(F)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21	100419998	STPRPDBQGGFLRO-BUWBCJGYSA-N	320.320	0.633	0	40	DCAB	
COC(=O)C[C@@H]1C(=O)NCCN1C(=O)Nc1ccccc1OC	487603	PAGSJLHXTOOENG-LLVKDONJSA-N	321.333	0.591	0	40	DCAB	biogenic
COC(=O)C[C@@H]1C(=O)NCCN1C(=O)CCc1ccsc1	25023009	WCTZMABWFYIFNS-LLVKDONJSA-N	310.375	0.571	0	40	DCAB	
COC[C@@H](C)NC(=O)N(C)C[C@H](O)COCCOC(C)C	71913542	YNNUTRQMFWBVFH-OLZOCXBDSA-N	306.403	0.465	0	40	DCAB	
CCNC(=O)C1CCN([C@@H](C)c2nc(N)nc(N(C)C)n2)CC1	27414705	PZRFFBNLUVPXCU-JTQLQIEISA-N	321.429	0.429	0	40	DCAB	
CN1N=C(C(=O)NCc2ccc(-n3ccnc3)nc2)CCC1=O	58264804	MVOLPVGLIYUMES-UHFFFAOYSA-N	312.333	0.492	0	40	DCAB	
C[C@H](NC(=O)Cn1nnn(-c2cccs2)c1=O)[C@@H]1CCCO1	27893226	INTJBTCCCDTTRD-UWVGGRQHSA-N	323.378	0.174	0	40	DCAB	
CNC(=O)NC(=O)CN(Cc1ccc(O)c(OC)c1)C1CC1	58332201	ISWNMMBHBPJXOL-UHFFFAOYSA-N	307.350	0.821	0	40	DCAB	
C[C@H]1CCCC[C@H]1OCCNC(=O)Cn1nc(O)ccc1=O	48290498	JFJKNMAURPPISR-NWDGAFQWSA-N	309.366	0.660	0	40	DCAB	
Cc1cnc(CN2CCN(c3ccc4nncn4n3)CC2)cn1	69877158	DOEUYMPYMLBNAZ-UHFFFAOYSA-N	310.365	0.545	0	40	DCAB	
O=C(Cn1c(=O)oc2ccccc21)NCCCn1ccnc1	9466893	VDCHSRISRGVTMP-UHFFFAOYSA-N	300.318	0.998	0	40	DCAB	
O=C(NCc1ccc2c(c1)OCO2)C(=O)Nc1c[nH]ccc1=O	49543864	KATVYTBLTKHDBR-UHFFFAOYSA-N	315.285	0.359	0	40	DCAB	
CCN1CCC[C@H]1CNC(=O)C(=O)Nc1cccc2nonc12	13690786	WCYJRFGPPSTHIM-JTQLQIEISA-N	317.349	0.762	0	40	DCAB	
O=S1(=O)C[C@H]2NC(=S)N(CCc3ccc(F)cc3)[C@H]2C1	9341316	UKYNTADNGSLVPI-NEPJUHHUSA-N	314.407	0.724	0	40	DCAB	
CC(C)(C)n1ncc2c(=O)[nH]c(N3CCC[C@H](C(N)=O)C3)nc21	68880917	FNWJATGRYHCWRP-VIFPVBQESA-N	318.381	0.576	0	40	DCAB	
COc1ccc(C(=O)Cc2cnc3n(C)c(=O)[nH]c(=O)n23)cc1	28527393	LQCGSPSWRUMLIE-UHFFFAOYSA-N	314.301	0.155	0	40	DCAB	
CCn1c(CN2CCO[C@H](C(N)=O)C2)nc2c(F)cccc21	69594612	RJLRFZNQEIGMON-LBPRGKRZSA-N	306.341	0.881	0	40	DCAB	
COc1ccccc1[C@H](C)NC(=O)CNC[C@@H]1CN(C)CCO1	72267954	PMWZLYOHLJQFDJ-UONOGXRCSA-N	321.421	0.793	0	40	DCAB	
O=S(=O)(NCCCOCc1ccccc1)N1CCOCC1	84539504	YWUVGICHRRRWLT-UHFFFAOYSA-N	314.407	0.760	0	40	DCAB	
CN1C[C@H](COC(=O)[C@H]2CS[C@@]3(C)CCC(=O)N23)CC1=O	95459251	PJOOWHIGGACNQQ-RULNRJAQSA-N	312.391	0.462	0	40	DCAB	
CN(C[C@@H]1COc2ccccc2O1)c1ccc(C(N)=O)nn1	75040950	WXXPDTQYJRKWNX-SNVBAGLBSA-N	300.318	0.852	0	40	DCAB	
CN(C)C(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1	38754491	QIJQCBVCVBFCBV-LLVKDONJSA-N	318.782	0.955	0	40	DCAB	
O=C1NC(=O)[C@@]2(CCN(c3nccc(C(F)(F)F)n3)C2)N1	605697391	GINCAMCPMADQIJ-JTQLQIEISA-N	301.228	0.284	0	40	DCAB	
CC(=O)N1CCN(C(=O)[C@H]2Cc3ccccc3C(=O)O2)CC1	40460908	ZMWJZFQBRJDTMU-CQSZACIVSA-N	302.330	0.459	0	40	DCAB	
O=C(COc1ccc(F)cc1)N1CC[C@H](N2C(=O)COC2=O)C1	225699481	DVKDYJAGYFNDBX-NSHDSACASA-N	322.292	0.784	0	40	DCAB	
Cn1cc([C@@](C)(O)CNC(=O)[C@@H]2Cc3cc(F)ccc3O2)cn1	96437411	BLORXBKFDBNSCX-HOCLYGCPSA-N	319.336	0.887	0	40	DCAB	
O=C(C1CCOCC1)N1CCO[C@@H]2[C@H](Cn3cnnc3)CC[C@@H]21	96082681	YCYCSAKJIIQMCM-SOUVJXGZSA-N	320.393	0.711	0	40	DCAB	
CCc1nnc2n1C[C@H](NCc1c(C)nn(CCO)c1C)CC2	97199524	PQPUCQNUNMWHBB-CYBMUJFWSA-N	318.425	0.751	0	40	DCAB	
O=C(O)CC[C@@H]1CCCCN1C(=O)[C@@H]1CCS(=O)(=O)C1	50922029	RVBVHJFUHDPWOX-MNOVXSKESA-N	303.380	0.667	0	40	DCAB	
CCOC(=O)c1cnc(NCc2cccc(CO)n2)nc1C	585141643	DULYHMFVVLAJNE-UHFFFAOYSA-N	302.334	1.461	0	40	DCAB	
CCN(C(=O)c1cc(F)ccc1OC)[C@@H]1COC[C@@H](O)[C@H]1O	585287091	SYEBLGMHBKKNSB-BZPMIXESSA-N	313.325	0.417	0	40	DCAB	
O=C(/C=C/c1cnc[nH]1)N[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O	585291979	UPPPUGBXJGDCHG-FWMLFFPKSA-N	320.393	0.153	0	40	DCAB	
O=C1NC(=O)[C@H](CC(=O)N2CCC[C@@H]2Cc2ccc(F)cc2)N1	65501031	NMBMVNHSCQBWLO-OLZOCXBDSA-N	319.336	0.957	0	40	DCAB	
COCCNC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1	16187870	GEAVWHYJKLFSKZ-UHFFFAOYSA-N	304.343	0.209	0	40	DCAB	
COC[C@@](C)(CC(=O)O)NC(=O)CCCNC(=O)C(C)(C)C	95989826	XZCNABAWIPRMDV-OAHLLOKOSA-N	316.398	0.925	0	40	DCAB	
CCCN(C)C[C@H]1CCN(C(=O)Nc2nccn(C)c2=O)C1	97375156	FOAFFPAUSKXQFU-GFCCVEGCSA-N	307.398	0.976	0	40	DCAB	
COCNC(=S)c1ccc(C(N)=O)nc1C(=O)NC(C)(C)C	5713870	QAWFVYWNYURZCG-UHFFFAOYSA-N	324.406	0.578	0	40	DCAB	
Cc1ccc(S(=O)(=O)Cc2noc([C@@H]3C[C@@H](O)CN3)n2)cc1	15674600	UMGQOXONQSZZJY-PWSUYJOCSA-N	323.374	0.747	0	40	DCAB	biogenic,in-vitro
COc1ccc(C(=O)O)cc1S(=O)(=O)N1CCO[C@H](C)C1	13455959	MDDHQPFNDFJIBU-SECBINFHSA-N	315.347	0.803	0	40	DCAB	
CN(C)CCN1CCO[C@H]2CCN(c3ncccn3)CC[C@H]21	247986518	KQEJBPLRUQMTOP-CABCVRRESA-N	305.426	0.708	0	40	DCAB	
COCCN1CCC(CNC(=O)C(=O)Nc2ccon2)CC1	23127342	GXOXSNNYDYXSTA-UHFFFAOYSA-N	310.354	0.088	0	40	DCAB	
O=C(NC[C@H]1CCCN2CCCC[C@@H]12)C(=O)Nc1cc[nH]n1	229999430	FMOHRHZYUWIUEQ-NEPJUHHUSA-N	305.382	0.729	0	40	DCAB	
O=S(=O)(NC[C@H]1COc2ccccc2C1)N1CCOCC1	40488250	NCEYLTPERISGSK-LBPRGKRZSA-N	312.391	0.404	0	40	DCAB	
Cc1cc(CN2CCN(Cc3ccn(C)c(=O)c3)CC2)no1	51254621	ODSXTPLOOHEWSQ-UHFFFAOYSA-N	302.378	1.000	0	40	DCAB	
CN1C[C@@H](C(=O)NCc2cccnc2N2CCOCC2)CC1=O	32355241	OVFDDRGISUMONM-ZDUSSCGKSA-N	318.377	0.013	0	40	DCAB	
CCN(CC)C(=O)CNS(=O)(=O)c1ccc(OC)cc1	6948642	XKXBSXUHJQLNIL-UHFFFAOYSA-N	300.380	0.842	0	40	DCAB	
COCCCNC(=O)c1ccccc1N(C)S(C)(=O)=O	8091329	CINWDMWTEYBZRS-UHFFFAOYSA-N	300.380	0.849	0	40	DCAB	
CC(C)NC(=O)NC(=O)[C@H](C)N1CCN([C@@H]2CCOC2)CC1	89885270	LYTLRHCRUYQJOK-QWHCGFSZSA-N	312.414	0.016	0	40	DCAB	
O=C(CN1CCN(Cc2ccco2)CC1)NC[C@H]1CCCO1	23467622	XOTFZYZNTMAONG-CQSZACIVSA-N	307.394	0.692	0	40	DCAB	
CN1CC[C@H](C(=O)Nc2cnn(C[C@@H]3CCCO3)c2)CC1=O	56954211	MVWALWTVPWXPEZ-AAEUAGOBSA-N	306.366	0.869	0	40	DCAB	
CC(C)C[C@H](NC(=O)C(=O)N[C@H](CC(C)C)C(=O)O)C(=O)O	1733686	NLBWWURQVQBCBC-AOOOYVTPSA-N	316.354	0.217	0	40	DCAB	biogenic
CCNC(=O)NC(=O)CN1CCN(C(=O)OCC(C)C)CC1	58201152	IMWMBHZOIDLQPO-UHFFFAOYSA-N	314.386	0.242	0	40	DCAB	
NC(=O)[C@H]1CCN(C(=O)NC[C@H]2COc3ccccc3C2)C1	45128396	ZNTBVRANKBHUPT-AAEUAGOBSA-N	303.362	0.755	0	40	DCAB	
CSc1nc2n(n1)[C@H](c1ccnn1C)C(C(N)=O)=C(C)N2	20607939	NYUJNHAHLRKLHK-SECBINFHSA-N	305.367	0.508	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CSC[C@@H]1C(=O)N1CCCC1	69484292	NIPMOJUJACHAFX-LLVKDONJSA-N	321.468	0.570	0	40	DCAB	
COc1ccc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1	3984119	BPOATMHCERCANX-UHFFFAOYSA-N	300.318	0.491	0	40	DCAB	biogenic
COCCOc1ccc(NC(=O)[C@@H]2CCCN(C(N)=O)C2)cn1	65608391	CFTMSAFDLOSOFW-LLVKDONJSA-N	322.365	0.836	0	40	DCAB	
CN1CCC[C@H]1C(=O)N1CCCN(Cc2nccn2C)CC1	78777048	DNJTURBQSYAVEM-AWEZNQCLSA-N	305.426	0.549	0	40	DCAB	
CC(C)(O)CN1CCN(C(=O)c2cccn3ccnc23)CC1	71881839	GHUVLGDIYOQKCH-UHFFFAOYSA-N	302.378	0.863	0	40	DCAB	
CCN1CCN(C[C@@H](C)CNC(=O)N[C@@H](C)COC)CC1	71920300	NMGSLWHDVPUMCN-KBPBESRZSA-N	300.447	0.594	0	40	DCAB	
NC(=O)Cn1cc(C(=O)N2CCC[C@@H](c3nccs3)C2)nn1	72298613	FGAVUPYGIAYXHA-SECBINFHSA-N	320.378	0.240	0	40	DCAB	
Cc1nc([C@H]2CCCN2CCCS(=O)(=O)N(C)C)no1	72255169	QZXYNAJPXHLCLQ-LLVKDONJSA-N	302.400	0.796	0	40	DCAB	
Cc1cc(NC(=O)CNC[C@@H]2CCCN2c2cccnn2)on1	72276746	UWAUFPHPRDRBGV-LBPRGKRZSA-N	316.365	0.970	0	40	DCAB	
CCn1nc2c(cc1=O)CN(Cc1nnc(C3CC3)n1C)CC2	72302223	WMAZJZALBHXPFO-UHFFFAOYSA-N	314.393	0.827	0	40	DCAB	
Cn1c(CN2CCC(c3cn[nH]c3)CC2)cc(=O)n(C)c1=O	97202728	QYNGJFXQGBHVHP-UHFFFAOYSA-N	303.366	0.187	0	40	DCAB	
COC(=O)[C@@H](C)NC(=O)[C@H](C)n1nnc2ccccc2c1=O	95479617	POQWJCBBPCZJBR-BDAKNGLRSA-N	304.306	0.030	0	40	DCAB	
Cc1cc(CN2CCN(C(=O)c3ccc(=O)n(C)c3)CC2)on1	95954188	KJPHIJMPJJXJAI-UHFFFAOYSA-N	316.361	0.640	0	40	DCAB	
COc1ccccc1CN(C)C(=O)CNC[C@H]1CN(C)CCO1	75133348	VIFPBWYDBYOMTA-HNNXBMFYSA-N	321.421	0.574	0	40	DCAB	
CN1CCN(CCCNC(=O)c2noc3c2CCCC3)CC1	36620540	QILONNHNACCBJP-UHFFFAOYSA-N	306.410	0.921	0	40	DCAB	
CSCC[C@H](NC=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	2516173	VZQJQFGSAAGNSI-STQMWFEESA-N	324.402	0.666	0	40	DCAB	biogenic,in-vitro
CN(C)c1nc([C@H]2CCN(C(=O)[C@H]3CCCO3)C2)cc(=O)[nH]1	72395213	YVNUJBCWYQXCAK-CMPLNLGQSA-N	306.366	0.331	0	40	DCAB	
Cc1cc(=O)[nH]c([C@H]2CCCN(C(=O)c3ccn(C)n3)C2)n1	72351257	UNBVAZJNFMVRFJ-NSHDSACASA-N	301.350	0.832	0	40	DCAB	
Cc1nc(C)n(CC(=O)NC[C@@H]2CN(CC(C)C)CCO2)n1	120319604	UHIMAMJIVWLTDX-CQSZACIVSA-N	309.414	0.368	0	40	DCAB	
CNC(=O)C1(C(=O)N2CC[C@](C(=O)O)(c3ccccc3)C2)CC1	565032996	PTMDOKQJAHVUNR-QGZVFWFLSA-N	316.357	0.768	0	40	DCAB	
Cc1ccc(C(=O)NC[C@@H]2C[C@@H](c3nc[nH]n3)C[C@@H]2O)n1C	527559683	BFJDIXRNBRPMLN-MDZLAQPJSA-N	303.366	0.736	0	40	DCAB	
CCN1CCN(C(=O)[C@@H](C)n2ncc3c2c(C)nn3C)CC1	40714970	KDXMNRAXFICWLJ-GFCCVEGCSA-N	304.398	0.803	0	40	DCAB	
CNC(=O)CN1CC[C@H]2CN(C(=O)c3ccc(C)nc3)C[C@H]2C1	96246115	MNAWGVLTSCYJBG-LSDHHAIUSA-N	316.405	0.530	0	40	DCAB	
COC[C@H]1COCCC12CCN(C(=O)CS(C)(=O)=O)CC2	96106343	BYLBBOIHZZOTAK-LBPRGKRZSA-N	319.423	0.323	0	40	DCAB	
O=C1C[C@H]2CC[C@@H](CN1)N2C(=O)c1cccc(-c2nc[nH]n2)c1	332786229	TUUQLLBVAPZBNZ-OLZOCXBDSA-N	311.345	0.965	0	40	DCAB	
Cc1cc(NC(=O)CN2CCc3ncnc(N(C)C)c3C2)no1	97201858	TZHHNTVJWALRIP-UHFFFAOYSA-N	316.365	0.836	0	40	DCAB	
Cn1cc(N2CC[C@@]3(CCN(C(=O)[C@H]4CCOC4)C3)C2=O)cn1	96159587	PFBGHUCAZBLPME-BLLLJJGKSA-N	318.377	0.412	0	40	DCAB	
CC(C)N1CCO[C@@]2(COCCN(C(=O)c3cnccn3)C2)C1	96228948	GPESMQOGYNGOKF-INIZCTEOSA-N	320.393	0.428	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCC(=O)NC[C@@H]2CCCO2)cc1	240790902	AYMVZEGJWJINBD-LBPRGKRZSA-N	312.391	0.569	0	40	DCAB	
Cc1ocnc1C(=O)NC[C@]1(O)CCCN(c2ncccn2)C1	257341766	ZLXGEVKKPMXQMQ-OAHLLOKOSA-N	317.349	0.534	0	40	DCAB	
CC(=O)NCc1ccnc([C@@H]2CN(Cc3c[nH]cn3)CCO2)n1	257344359	ZWWUFEPTVRSIIV-AWEZNQCLSA-N	316.365	0.409	0	40	DCAB	
CN1C(=O)CO[C@H]2CN(Cc3ccccc3OCC(=O)O)C[C@@H]21	257229177	FWZPDWNGYJZSFK-JSGCOSHPSA-N	320.345	0.191	0	40	DCAB	
CC(=O)Nc1nnc(S(=O)(=O)N[C@H]2C[C@H]3CC[C@H]2C3)s1	260813127	PTLFUSCQMKDKAV-CIUDSAMLSA-N	316.408	0.963	0	40	DCAB	
O=S1(=O)C[C@@H](O)[C@@H](N(CCO)Cc2cccc(Cl)c2)C1	575420409	HOCBJCUXXVHMIV-QWHCGFSZSA-N	319.810	0.292	0	40	DCAB	
CCCC(=O)N1CC2(C1)CN(C)[C@H](C(=O)NC1CCCC1)CO2	575402958	FBKMDKULTTUSRE-AWEZNQCLSA-N	323.437	0.757	0	40	DCAB	
CC(=O)c1ccc(S(=O)(=O)N2CC(Cn3cncn3)C2)cc1	820604424	OOCQYIXZEOYEHB-UHFFFAOYSA-N	320.374	0.801	0	40	DCAB	
CCCNC(=O)CNC(=O)c1ccc(-n2c(C)c[nH]c2=O)cc1	57192193	PSFJVKNSPWCZIR-UHFFFAOYSA-N	316.361	0.730	0	40	DCAB	
O=C(NCc1ccc(N2CCOCC2)nc1)c1ccc(O)nn1	12883754	JTLQRRVKPQWTBA-UHFFFAOYSA-N	315.333	0.344	0	40	DCAB	
O=CN1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1	14398322	JIYPUVOYRPZVAA-UHFFFAOYSA-N	303.362	0.437	0	40	DCAB	
O=C(c1cnc2ccccc2n1)N1CC(N2C(=O)CCC2=O)C1	206953270	DMWUWGIXFDQRDZ-UHFFFAOYSA-N	310.313	0.603	0	40	DCAB	
COc1ccnc(N2CC[C@H](N(C)S(=O)(=O)C3CC3)C2)n1	1888852964	BFDIIZZIYJABRB-JTQLQIEISA-N	312.395	0.488	0	40	DCAB	
O=S(=O)(N[C@@H]1CCCN(CC2CCOCC2)C1)C1CC1	1889116252	AWXQLGLKIWYPMX-CYBMUJFWSA-N	302.440	0.959	0	40	DCAB	
COc1cnc(O[C@@H]2CCN(CC(=O)NC(C)(C)C)C2)nc1	2087045493	NZMGHUJSNLQHKT-LLVKDONJSA-N	308.382	0.853	0	40	DCAB	
NC(=O)[C@@H]1CN(C(=O)c2cccc(NC(=O)C3CC3)c2)CCO1	50857880	VZASDTGSFVUFEO-ZDUSSCGKSA-N	317.345	0.361	0	40	DCAB	
O=C(CN1CCC(O)CC1)N1CCN(Cc2ccsc2)CC1	51590535	OIKAAJCJJXHTGR-UHFFFAOYSA-N	323.462	0.849	0	40	DCAB	
O=C(CCN1CC1)Nc1cccc(NC(=O)CCN2CC2)c1	1615040	UMLBWWSYXCQHDN-UHFFFAOYSA-N	302.378	0.975	0	40	DCAB	
CCCNC(=O)NC(=O)CN1CCN(C(=O)C2CCCC2)CC1	29661923	YPJGKRSVKBDVNZ-UHFFFAOYSA-N	324.425	0.557	0	40	DCAB	
CC(C)NC(=O)NC(=O)COC(=O)c1ccc2c(c1)OCCO2	4925422	QTAWHOGFILSYKK-UHFFFAOYSA-N	322.317	0.849	0	40	DCAB	
CS(=O)(=O)NC[C@H]1CCCCN1C(=O)CC[C@@H]1CCCO1	42043187	VKVKQKAVXLXCQK-OLZOCXBDSA-N	318.439	0.876	0	40	DCAB	
COCCNC(=O)CN1CCN(C[C@@H](O)c2ccccc2)CC1	23256529	QESPBLOBDNVIMU-MRXNPFEDSA-N	321.421	0.100	0	40	DCAB	
CN(C)C(=O)COc1cc(C(=O)NCc2ccncc2)nn1C	57312675	QMVFATLGWUWVCR-UHFFFAOYSA-N	317.349	0.212	0	40	DCAB	
CC(=O)N[C@H](CC(=O)N1CCN(C(C)=O)CC1)c1ccccc1	12744468	DIDXXMWCLMVNPY-MRXNPFEDSA-N	317.389	0.945	0	40	DCAB	
C/C=C/Cn1c(S[C@@H](C)C(=O)O)nc2c1c(=O)[nH]c(=O)n2C	13739051	GANBFBUAXVBOMI-KPJROHGDSA-N	324.362	0.565	0	40	DCAB	
CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1CCCS(C)(=O)=O	69924112	JSTBYRSMTWHRHU-UONOGXRCSA-N	302.440	0.896	0	40	DCAB	
COC(=O)[C@@](C)(NC(=O)Cn1cncn1)c1cc(F)ccc1F	71795871	JEOUNBFHWLQPJW-AWEZNQCLSA-N	324.287	0.761	0	40	DCAB	
NC(=O)CN1CCc2ccc(S(=O)(=O)N3CCCC3)cc21	76040273	MRFXQMPSLMRSGJ-UHFFFAOYSA-N	309.391	0.319	0	40	DCAB	
CC1(C)NC(=O)N(CC(=O)N2CCC[C@@H]2Cn2cccn2)C1=O	71866192	XNMDYZVWIBFIJD-LLVKDONJSA-N	319.365	0.205	0	40	DCAB	
Cc1occc1C(=O)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	71927912	NYNFTIJDFWIUGM-GFCCVEGCSA-N	312.391	0.533	0	40	DCAB	
O=C(CC[C@H]1NC(=O)NC1=O)NCCc1ccc2c(c1)OCO2	97996544	AUXTUHVBTQBLGL-SNVBAGLBSA-N	319.317	0.062	0	40	DCAB	
O=C(N[C@H](Cc1ccccc1)C(=O)O)[C@@H]1CCS(=O)(=O)C1	37430650	UUPVGQZOBSKDHA-VXGBXAGGSA-N	311.359	0.233	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)O)ccc1N[C@@H](C)COC	217408117	NZZIEZTVSBMQJM-QMMMGPOBSA-N	302.352	0.740	0	40	DCAB	
CC(C)(C)OC(=O)NCCNC(=O)[C@@H]1CC[C@H](C(=O)O)S1	225765030	FIAAMMAAKKTCCI-DTWKUNHWSA-N	318.395	0.976	0	40	DCAB	
O=C(c1cnccn1)N1C[C@@H]2CN(C[C@@H]3CCOC3)C[C@@H]2C1	96182341	RPGWFLGICCJRRD-MELADBBJSA-N	302.378	0.517	0	40	DCAB	
Cc1nc(CN[C@@H]2CS(=O)(=O)C[C@H]2N2CCCC2)oc1C	96407661	XPTCILJDRLOWOT-CHWSQXEVSA-N	313.423	0.642	0	40	DCAB	
CC(C)NC(=O)N1Cc2nccn2C[C@@H](Cn2cncn2)C1	96188669	KBTUXWJMTNIKSU-GFCCVEGCSA-N	303.370	0.725	0	40	DCAB	
CNC(=O)[C@H]1COC2(CN(Cc3ccccc3Cl)C2)CN1C	248088262	UGJZXCLIWSVKGE-CQSZACIVSA-N	323.824	0.971	0	40	DCAB	
C[C@@]1(C(N)=O)CN(S(=O)(=O)c2ccccc2F)CCO1	257266484	MDFIKKDMAMNLGW-LBPRGKRZSA-N	302.327	0.091	0	40	DCAB	
CN1CCN(C(=O)C2(c3ccccc3F)CC2)C[C@@H](C(N)=O)C1	257283515	OYQZODZCNVYQIZ-LBPRGKRZSA-N	319.380	0.733	0	40	DCAB	
CC(=O)N1C[C@@H]2CN(C(=O)C3CCOCC3)CCN2C(C)(C)C1	253399256	IQXNITFVNXYKCH-HNNXBMFYSA-N	323.437	0.567	0	40	DCAB	biogenic,in-vitro
CNC(=O)[C@@H]1CN(C(C)=O)CCN(C(=O)c2ncccc2C)C1	257316747	VGVAFNRCZBYGCV-CYBMUJFWSA-N	318.377	0.057	0	40	DCAB	
COc1cc(CCC(=O)N2CC[C@@]3(CCCO3)C(=O)C2)on1	585288540	DEJAUHBLJXFSIV-HNNXBMFYSA-N	308.334	0.966	0	40	DCAB	
CO[C@H]1[C@H](C(=O)N(C)C)CC[C@H]1N(C)C(=O)/C=C/CN(C)C	585290676	ZZJRGNKRQFIGKL-OIAKAOIGSA-N	311.426	0.444	0	40	DCAB	
C[C@H]1Cc2cc(CC(=O)N(C)[C@@H]3COC[C@@H](O)[C@H]3O)ccc2O1	585286080	IZQZNLLDWNTDLT-YYGKBEQOSA-N	321.373	0.132	0	40	DCAB	
COc1c(C)cnc(CNC(=O)[C@@H](C)S(C)(=O)=O)c1C	50448154	KHIPFEQBHNRNDX-SNVBAGLBSA-N	300.380	0.756	0	40	DCAB	
O=C1CCCN1CCN1CCS(=O)(=O)[C@H]2CCCC[C@H]21	89818767	CHIDPUWZXUMZMQ-OLZOCXBDSA-N	300.424	0.650	0	40	DCAB	
O=C(COc1ccccc1)NN1C(=O)[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C1=O	5484666	AMNGUFLBATWEBG-WVKUQDAKSA-N	314.297	0.035	0	40	DCAB	
COc1cc(/C=c2/sc3n(c2=O)C(=O)C[C@H](C)N=3)ccc1O	16608397	DHZHIBVJVOKEKI-OTIXFSKASA-N	318.354	0.505	0	40	DCAB	
COC[C@@H](C)NC(=O)[C@H](C)NS(=O)(=O)c1ccccc1F	27472436	VJIXYEADYDSHEQ-ZJUUUORDSA-N	318.370	0.644	0	40	DCAB	
O=S(=O)(NCCn1ccc(-c2cnccn2)n1)N1CCCC1	238829968	FREDHDQNCYJUTG-UHFFFAOYSA-N	322.394	0.270	0	40	DCAB	
CN1C[C@@]2(CCN(C(=O)Cc3cccnc3)C2)COCC1=O	2037984585	GJOWQAFQJMLURN-MRXNPFEDSA-N	303.362	0.331	0	40	DCAB	
CO[C@@H]1COC2(CCN(C(=O)Cn3ccccc3=O)CC2)C1	1565552987	GCTJMVOJPCLDES-ZDUSSCGKSA-N	306.362	0.645	0	40	DCAB	
O=C(NC(=O)c1ccc(F)cc1)O[C@@H]1CCS(=O)(=O)C1	4580461	SFPCQYGJEWGKNB-SNVBAGLBSA-N	301.295	0.879	0	40	DCAB	
CNC(=O)[C@]1(n2cccn2)CCCN(C(=O)c2cnccn2)C1	2055772510	OVSLOUHARHNJGM-HNNXBMFYSA-N	314.349	0.051	0	40	DCAB	
Cn1cc(-c2nccnc2CNC(=O)N2CCNC2=O)cn1	575619850	OUNMUHJMHRDBQZ-UHFFFAOYSA-N	301.310	0.112	0	40	DCAB	
C[C@@H](O)CN1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1	85467237	PZALTGQDDTXITF-SNVBAGLBSA-N	320.361	0.652	0	40	DCAB	
Cc1cc(=O)oc2cc(O[C@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)ccc12	2510082	CQKHENXHLAUMBH-NCPSEFMNSA-N	322.313	0.308	0	40	DCAB	
CCNC(=O)NC(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O	3459980	NNUYAWIKKKNQIF-HNNXBMFYSA-N	318.333	0.299	0	40	DCAB	
CC(C)[C@@H](C)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O	4846594	HXGDVSSHVLETHN-SNVBAGLBSA-N	310.375	0.992	0	40	DCAB	
CN(Cc1ccc2c(c1)OCO2)C[C@H](O)CN1CCOCC1	24840020	QNWZTEXBSMTIEL-AWEZNQCLSA-N	308.378	0.540	0	40	DCAB	
CCS(=O)(=O)N1CCC[C@]2(CCN(CCOC)C2=O)CC1	108536039	VNQMGBZBCFKENQ-AWEZNQCLSA-N	318.439	0.687	0	40	DCAB	
COCCNC(=O)[C@H](C)S(=O)(=O)c1cccc(OC)c1	44947662	YOSSQGCZVCWJIL-JTQLQIEISA-N	301.364	0.620	0	40	DCAB	
C[C@@H]1CN(C(=O)CCn2nnc3ccccc3c2=O)C[C@@H](C)O1	28655865	MZLFGVDBNQCSDN-VXGBXAGGSA-N	316.361	0.817	0	40	DCAB	
CCCS(=O)(=O)CC(=O)N1CCC[C@@H]1[C@H]1CCCN1C	69952009	DQPOPXLRZDIYKQ-CHWSQXEVSA-N	302.440	0.896	0	40	DCAB	
CN(Cc1nnc2n1CCC2)C(=O)N[C@@H]1CCCCNC1=O	65447725	UFZHOWZGLHCLFC-SNVBAGLBSA-N	306.370	0.034	0	40	DCAB	
CC(=O)N1CCC(C(=O)OCC(N)=O)(c2ccccc2)CC1	5938406	ZEQULLMXMCSUDC-UHFFFAOYSA-N	304.346	0.595	0	40	DCAB	
C[C@H](CNC(=O)NCc1nnc2ccccn12)N1CCOCC1	89901137	ZEEHOVCHSGMWTF-GFCCVEGCSA-N	318.381	0.249	0	40	DCAB	
O=C(Cn1cnnn1)NC[C@@H](O)c1cc(Cl)cc(Cl)c1	72290246	KAZXKBALXDRTFP-SNVBAGLBSA-N	316.148	0.830	0	40	DCAB	
NC(=O)[C@@H]1CCCN1C1CCN(C(=O)c2cccnc2O)CC1	72278383	RLLGBQQFIKVDSB-ZDUSSCGKSA-N	318.377	0.342	0	40	DCAB	
O=C1[C@H](n2nc3ccccn3c2=O)CCN1CC(F)(F)F	97002198	CGFAWYSKXDXKME-MRVPVSSYSA-N	300.240	0.832	0	40	DCAB	
CN1C(=O)N[C@@](C)([C@H]2CCCN(CCc3cnn(C)c3)C2)C1=O	76058822	BCHCLJQDSGPWNI-BBRMVZONSA-N	319.409	0.615	0	40	DCAB	
O=C(N[C@H]1CCc2nccn2C1)[C@@H]1CC(=O)N(CC2CC2)C1	97197928	ULQNLFMYSNGFJK-OLZOCXBDSA-N	302.378	0.573	0	40	DCAB	
O=C(Nc1cccc(F)c1)N(CCO)[C@@H]1CCS(=O)(=O)C1	95443113	YHJGVHDKRKVGCL-GFCCVEGCSA-N	316.354	0.839	0	40	DCAB	
Cc1nn(C)c(C)c1[C@H](C)NC(=O)CC[C@H]1NC(=O)NC1=O	97985453	VHUFPZXLYHSJNF-OIBJUYFYSA-N	307.354	0.202	0	40	DCAB	
C[C@H](CO)NC(=O)N[C@@H]1CCCN(Cc2ccccc2)C1=O	89239300	VDBMUUBJKXDCQU-TZMCWYRMSA-N	305.378	0.858	0	40	DCAB	
CS(=O)(=O)N[C@H]1COC[C@@H]2CN(Cc3cccs3)C[C@@H]21	306143550	YFJDZYAQZZVRRB-DRZSPHRISA-N	316.448	0.744	0	40	DCAB	
OC[C@H]1CCC2(CCOCC2)CN1C[C@@H](O)Cn1cccn1	528635476	BLMSUEHWXFNKMO-HUUCEWRRSA-N	309.410	0.498	0	40	DCAB	
COC[C@H]1CNC(=O)[C@@H]2CCN(Cc3cnn(C)c3)CC[C@H]12	96041102	XCZHNUGMDLIFMR-RBSFLKMASA-N	306.410	0.641	0	40	DCAB	
O=C(NCC1CC1)[C@@H]1CN(c2ncccn2)Cc2ccnn2C1	96067176	VTOKNKXBMAQBJL-CYBMUJFWSA-N	312.377	0.836	0	40	DCAB	
COC1CCN([C@H]2[C@H](N)C[C@@H](Oc3cccnc3)[C@@H]2O)CC1	257316261	VEVSNRDUNWCVLG-WCVJEAGWSA-N	307.394	0.400	0	40	DCAB	
C[C@H](C(=O)NC1CCCC1)N1CCN(S(C)(=O)=O)CC1	52797901	NSIRMNZIUYZWFK-LLVKDONJSA-N	303.428	0.011	0	40	DCAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)/C=C/c1cnn(C)c1	585288188	QEBHFMWEMUGWAO-XTDZIZDXSA-N	309.366	0.321	0	40	DCAB	
CC(C)CN1CCC[C@@]2(C1)CN(CCS(C)(=O)=O)C2=O	585099659	VBDNHOATOFKLEW-CQSZACIVSA-N	302.440	0.611	0	40	DCAB	
O=C(Cn1cnnn1)NCc1ccc(N2CCCCCC2)nc1	48938803	VYYBCOINGXSQSK-UHFFFAOYSA-N	315.381	0.765	0	40	DCAB	
CCCNC(=O)CCNC(=O)NCC(=O)Nc1ccccc1	50168745	MANLUQSZMHURIQ-UHFFFAOYSA-N	306.366	0.841	0	40	DCAB	
CCCCn1nnnc1CN1CCC[C@H](Cn2cncn2)C1	69630306	YAUROEOTWHRLNF-ZDUSSCGKSA-N	304.402	0.977	0	40	DCAB	
CNC(=O)c1cc(S(=O)(=O)NC[C@H]2CCCO2)ccc1C	5060441	FUHDLFQKVPMYHM-LLVKDONJSA-N	312.391	0.812	0	40	DCAB	
Cc1c(C(=O)NCc2cc(=O)[nH]c(-c3cccnc3)n2)cnn1C	19553496	VGGNOCPAJJHVLO-UHFFFAOYSA-N	324.344	0.804	0	40	DCAB	
O=C(NCCOc1cccc2ccccc12)C(CO)(CO)CO	4524405	VUWIIKMWKRSLDB-UHFFFAOYSA-N	319.357	0.298	0	40	DCAB	
CN1N=C(C(=O)NCc2ccnc(N3CCCC3)c2)CCC1=O	40488980	VJODKUYPQVYEFW-UHFFFAOYSA-N	315.377	0.906	0	40	DCAB	
C[C@H](C(=O)Nc1ncccn1)N(C)CC1CCN(CCO)CC1	69628502	YHUONQLBNWTFQV-CYBMUJFWSA-N	321.425	0.440	0	40	DCAB	
Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccccc1Cl)NC(=O)N2	20717288	PLAKCHOJOVXFMY-SECBINFHSA-N	306.709	0.952	0	40	DCAB	
COc1cccc(N2C[C@H](C(=O)N3CCNCC3)CC2=O)c1	20745722	FUUHGRQISVZCTI-GFCCVEGCSA-N	303.362	0.480	0	40	DCAB	
Cn1c(N)c(C(=O)COc2ccccc2Cl)c(=O)n(C)c1=O	3563884	CRXIZLFZVMIMSE-UHFFFAOYSA-N	323.736	0.581	0	40	DCAB	
CC(C)/N=c1\ccccn1C(=O)Cn1nc2ccccn2c1=O	101903701	GDVHTIQIZDZWSC-GHRIWEEISA-N	311.345	0.947	0	40	DCAB	
CCNC(=O)CNC(=O)[C@@H]1CCCN(C(=O)c2cccs2)C1	32759687	XNOLMNXTDMHGNY-LLVKDONJSA-N	323.418	0.853	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc(-n2cccn2)cc1	17636941	UKAJXYRNNMXPBS-LBPRGKRZSA-N	305.359	0.789	0	40	DCAB	
CCNS(=O)(=O)[C@@H]1CCN([C@@H](C(=O)O)c2ccsc2)C1	517382052	RKZOYGRIQANGJS-GHMZBOCLSA-N	318.420	0.887	0	40	DCAB	
CC[C@H]1CN(c2ncnc3c2cnn3C)CCN1CCOC	69738101	YIJFCXSJLFJXGM-LBPRGKRZSA-N	304.398	0.910	0	40	DCAB	
CCOc1ccnc(N2CCN(C(=O)c3cnccn3)CC2)n1	69778867	FIADIWWZZCDSRE-UHFFFAOYSA-N	314.349	0.628	0	40	DCAB	
C[C@H]1CN(C)CCN1C(=O)CCn1ncc(=O)c2ccccc21	89938003	FOTRSORWGFBTSA-ZDUSSCGKSA-N	314.389	0.949	0	40	DCAB	
Cc1nn(C)c(C)c1CC(=O)NCCN1C[C@H](C)O[C@@H](C)C1	42032489	ZGEXODRXBMNSMY-RYUDHWBXSA-N	308.426	0.805	0	40	DCAB	
C[C@H](CN1CCOCC1)NC(=O)[C@H]1CC(=O)Nc2ccccc21	46889717	JXDLAMNHFMUMKR-OCCSQVGLSA-N	317.389	0.949	0	40	DCAB	
CCN1CCN(C(=O)Cc2csc(N3CCCC3=O)n2)CC1	61469100	DPKOUFGJLJXHKO-UHFFFAOYSA-N	322.434	0.977	0	40	DCAB	
NS(=O)(=O)CCCNC(=O)[C@H]1C[C@@H]1c1c(F)cccc1F	76016654	CCRRKDXFGPPJFB-IUCAKERBSA-N	318.345	0.863	0	40	DCAB	
CC(C)n1nccc1NC(=O)CN1CCN(C[C@H](C)O)[C@@H](C)C1	106868109	AAUQDUXGJIUYRA-KBPBESRZSA-N	323.441	0.789	0	40	DCAB	
COc1ccc(C(=O)N2CCC(N3CCNC3=O)CC2)cn1	55786143	QZRNLZWAMKILLW-UHFFFAOYSA-N	304.350	0.720	0	40	DCAB	
Cc1cc(C(=O)N[C@H]2CCS(=O)(=O)C2)c2c(C)nn(C)c2n1	27985119	RCVWXYRYACGGBP-JTQLQIEISA-N	322.390	0.502	0	40	DCAB	
Cc1cc([C@H]2CCCN2C(=O)CC[C@@H]2NC(=O)NC2=O)no1	44710411	WJVUKYXUBQDVOY-GXSJLCMTSA-N	306.322	0.635	0	40	DCAB	
Cc1c(C(=O)NC[C@H]([C@@H]2CCOC2)N2CCOCC2)cnn1C	44911374	BQAPPMPZAQYJIW-UKRRQHHQSA-N	322.409	0.196	0	40	DCAB	
C[C@H](OC(=O)c1ccc2c(c1)OCC(=O)N2)C(=O)NC1CC1	12785696	QDCMIZLUDYGDBV-QMMMGPOBSA-N	304.302	0.841	0	40	DCAB	
O=C1CN(C(=O)c2cccc(OC[C@H]3CCCO3)c2)CCN1	28630588	NTCQBECEIQARTA-CQSZACIVSA-N	304.346	0.816	0	40	DCAB	
C[C@@H](NC(=O)COc1ccccc1)C(=O)N1CCC(=O)CC1	3454780	GEWDMKUPYPMXDD-GFCCVEGCSA-N	304.346	0.762	0	40	DCAB	
COc1ccc(OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1	4504778	GGLCKKHXWAVUPW-LLVKDONJSA-N	313.375	0.720	0	40	DCAB	
O=C(NN1CCOCC1)[C@@H]1CS[C@H]2c3ccccc3C(=O)N21	5519233	UNTAXMFJCYVDKL-WFASDCNBSA-N	319.386	0.620	0	40	DCAB	
CCCNC(=O)NC(=O)CSc1n[nH]c(=O)n1CCC	6888120	YANMESXVAZXMSH-UHFFFAOYSA-N	301.372	0.309	0	40	DCAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CNC1CC1	7776973	QRNPTLNRHUJCIW-UHFFFAOYSA-N	311.407	0.936	0	40	DCAB	
CC(C)n1nccc1NC(=O)CN1CCN(C[C@@H](C)O)[C@H](C)C1	71864429	AAUQDUXGJIUYRA-ZIAGYGMSSA-N	323.441	0.789	0	40	DCAB	
CN(C)C[C@H]1CN(Cc2nc(-c3cccnc3)no2)CCO1	71878841	ZMZOJDOHFTYESZ-ZDUSSCGKSA-N	303.366	0.894	0	40	DCAB	
Cc1cnc(CN(C)[C@@H]2CCN(C[C@H](O)Cn3cccn3)C2)o1	84258801	VYVUGDXFJYNVGB-CABCVRRESA-N	319.409	0.747	0	40	DCAB	
Cn1cnc2cc(S(=O)(=O)N[C@H]3C=C[C@H](C(=O)O)C3)ccc21	548269016	LLVSHOOJJHNRFO-UWVGGRQHSA-N	321.358	0.881	0	40	DCAB	
CCOC(=O)[C@@H]1CCCN(C(=O)c2nn(C)cc2C(=O)O)C1	36615426	AOWNWMDIJXWAQH-SECBINFHSA-N	309.322	0.534	0	40	DCAB	
O=C(CN1CCC(O)CC1)Nc1ccccc1C(=O)NC1CC1	32664888	FQWUPWHHTABCHH-UHFFFAOYSA-N	317.389	0.974	0	40	DCAB	
CCN1CCC2(CC1)OC[C@@H](C(=O)O)N2C(=O)c1cccnc1	71980212	HATXQCNGJJHNEW-ZDUSSCGKSA-N	319.361	0.819	0	40	DCAB	
C[C@]1(C(N)=O)CN(C(=O)CCOc2ccccc2F)CCO1	72378271	IGYMLXNOXQCGEE-OAHLLOKOSA-N	310.325	0.697	0	40	DCAB	
O=C(NCC(=O)N1CCCCC1)c1cnn([C@H]2CCCNC2)c1	567779474	ZNTXACMGTCRIRW-AWEZNQCLSA-N	319.409	0.550	0	40	DCAB	
CC1(S(=O)(=O)NCCc2nc(CC(=O)O)cs2)CC1	569726830	LAPSJCKOVBLWNR-UHFFFAOYSA-N	304.393	0.785	0	40	DCAB	
Cn1cc(S(=O)(=O)NCCN2CCCCCC2=O)cn1	46034337	QNXOKHJTPUCPBQ-UHFFFAOYSA-N	300.384	0.101	0	40	DCAB	
CNC(=O)CN(C)[C@H]1CC(=O)N(CCc2ccccc2)C1=O	40062497	BYUMHZITERVKQA-ZDUSSCGKSA-N	303.362	0.034	0	40	DCAB	
CC(C)NC(=O)[C@@H](C)N1CCN(C[C@@H](O)C(F)(F)F)CC1	97378015	MRJUCSDXMMEIJX-GHMZBOCLSA-N	311.348	0.440	0	40	DCAB	
Cn1cc(CN2C[C@H]3CN(C(=O)c4cnccn4)C[C@H]3C2)cn1	96182293	SHXWIHZEXYXNLI-OKILXGFUSA-N	312.377	0.414	0	40	DCAB	
COCC(=O)NC[C@@H]1Cn2nnc(-c3cccc(F)c3)c2CO1	96069392	VGFKJHKZWOZRAR-GFCCVEGCSA-N	320.324	0.746	0	40	DCAB	
O=C(NC[C@@H]1C[C@@H]2CN(C(=O)CO)C[C@H]2O1)c1ccsc1	96251665	MMWNJDRTBNLXKR-GRYCIOLGSA-N	310.375	0.086	0	40	DCAB	
Cn1c(C(=O)N2CCN[C@H](C(N)=O)C2)cc2cc(F)ccc21	257250639	JNJXPXJJPAVYLA-NSHDSACASA-N	304.325	0.217	0	40	DCAB	
Cc1noc(C)c1C(=O)N1CCO[C@H](c2nccnc2N)C1	257256338	KKZWHMVZMDOZHR-JTQLQIEISA-N	303.322	0.877	0	40	DCAB	
Cn1ccnc1CNC(=O)[C@H]1CN(c2ccc(F)cc2)CCN1	257237853	HIMOAPSOFVEEGI-CQSZACIVSA-N	317.368	0.654	0	40	DCAB	
O=C(NCCO)c1sc2ncccc2c1[C@@H]1CNCCO1	257307080	SXDANQORTBPZQZ-JTQLQIEISA-N	307.375	0.679	0	40	DCAB	
Cc1nc(O)cc([C@H]2CN(C(=O)C3CCOCC3)CCO2)n1	257212169	CCFHSYMNGJUJMU-CYBMUJFWSA-N	307.350	0.817	0	40	DCAB	
CCc1nccn1CCC(=O)N1C[C@@H](O)[C@H](N2CCCC2)C1	257241029	HWIUZGUJNICOBL-ZIAGYGMSSA-N	306.410	0.503	0	40	DCAB	
O=C1NCCN1C(=O)NCc1ccnc(N2CCCC2=O)c1	575618056	DITNQUDZGABBDG-UHFFFAOYSA-N	303.322	0.443	0	40	DCAB	
Cc1ccccc1OCCN(C)Cc1cc(=O)n(C)c(=O)n1C	56672368	RHMRWRSUQAGVQY-UHFFFAOYSA-N	317.389	0.903	0	40	DCAB	
CC(C)(CNC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1)S(C)(=O)=O	93526131	CLXCLQAEWOPFRD-WOPDTQHZSA-N	302.440	0.847	0	40	DCAB	
CC(=O)N(C)[C@H]1CC2(CCN(C3COC3)CC2)OC[C@]1(C)O	1615155003	MGENIFCBOMIJJU-GJZGRUSLSA-N	312.410	0.238	0	40	DCAB	
O=C(O)CCNS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1	5603136	IHUAOGQIXBLPRV-UHFFFAOYSA-N	307.711	0.791	0	40	DCAB	
CCS(=O)(=O)N1CCC(n2nnc3ccccc3c2=O)CC1	12182324	WKVONZSCEDFKFF-UHFFFAOYSA-N	322.390	0.778	0	40	DCAB	
C[C@@H](NC(=O)N1CCO[C@H](C(N)=O)C1)c1cccc(F)c1F	165858620	XDAVBTXGKHMXFI-KCJUWKMLSA-N	313.304	0.922	0	40	DCAB	
CN1C[C@H](C(=O)N2CCC[C@H](Oc3cnccn3)C2)CC1=O	225475408	VEASELGWAUQJGP-NEPJUHHUSA-N	304.350	0.325	0	40	DCAB	
CN(C)C(=O)N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	4479636	ODXFTHHDMFOCIP-SNVBAGLBSA-N	305.334	0.834	0	40	DCAB	
COc1nc(OC)nc(N(C)C2CN(c3ccccn3)C2)n1	1889109019	URBPOWMIKZUBTF-UHFFFAOYSA-N	302.338	0.609	0	40	DCAB	
C[C@@H](NC(=O)N1CCN(c2ncccn2)CC1)[C@H]1CCCO1	26402461	CXGJYSIZXLITIU-CHWSQXEVSA-N	305.382	0.876	0	40	DCAB	
O=C(Cn1ccccc1=O)N1CCN(Cc2ccco2)CC1	40489085	GUNCEERUEQNFFX-UHFFFAOYSA-N	301.346	0.786	0	40	DCAB	
CCS(=O)(=O)NCCCNS(=O)(=O)c1ccc(C)cc1	51162556	ZHMHLZZRRMPCBQ-UHFFFAOYSA-N	320.436	0.603	0	40	DCAB	
NC(=O)Cn1nnc(-c2cccc(NC(=O)C3CCC3)c2)n1	1339779	MZCSLSIDRGQZLD-UHFFFAOYSA-N	300.322	0.564	0	40	DCAB	
CN(C)[C@@H]1CN(S(=O)(=O)c2cccc(F)c2)[C@@H]2COC[C@H]12	107201362	NEWOVSKHILPQCA-MGPQQGTHSA-N	314.382	0.775	0	40	DCAB	
C[C@H]1CN(CCNC(=O)CN2CCSC2=O)C[C@H](C)O1	41943743	HMIINONVGPPWNL-QWRGUYRKSA-N	301.412	0.381	0	40	DCAB	
CN(CCCNC(=O)c1cn2ccccc2n1)S(C)(=O)=O	41949439	JBIVMOTZJIIEMH-UHFFFAOYSA-N	310.379	0.346	0	40	DCAB	
COCCn1cncc1CNc1nccc(-c2ncnn2C)n1	23581760	CHOBBTXMFIDILS-UHFFFAOYSA-N	314.353	0.727	0	40	DCAB	
C[C@@H]1CN(CCNC(=O)N(C)Cc2cnn(C)c2)C[C@@H](C)O1	44967785	NIJKEKNTYVIJAA-CHWSQXEVSA-N	309.414	0.671	0	40	DCAB	
NC(=O)[C@@H]1C[C@@H](O)CN1c1ncnc2sc3c(c12)CCC3	12850463	WGORHNVUNUUFRW-APPZFPTMSA-N	304.375	0.605	0	40	DCAB	
CN(CC(=O)N1CCNC1=O)C[C@H]1COc2ccccc2O1	12907387	XIVKSQSRESKRIY-NSHDSACASA-N	305.334	0.310	0	40	DCAB	
CC(C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N(C)C	13012175	NZBZBXZAOAGQJZ-LBPRGKRZSA-N	309.391	0.838	0	40	DCAB	
CNS(=O)(=O)Cc1cccc(CNC(=O)Nc2cn[nH]c2)c1	64624553	GQYHLUBROHAZEB-UHFFFAOYSA-N	323.378	0.781	0	40	DCAB	
C[C@@H](NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccc(F)cc1F	14140028	VRJHGNJOVFFONP-MRVPVSSYSA-N	309.272	0.692	0	40	DCAB	
O=C1CC(=O)N2C(c3ccccc3)=CS[C@@]2(OCCO)N1	9190208	CLDMSDYCZIFLEN-AWEZNQCLSA-N	306.343	0.701	0	40	DCAB	
Cc1occc1C(=O)NCC(=O)N[C@H]1CCCC[C@H]1C(N)=O	96012443	IDQWNVYVVMSVST-NEPJUHHUSA-N	307.350	0.478	0	40	DCAB	
Cc1ccc(NC(=O)CN2C[C@@H](C)O[C@@H](C(N)=O)C2)cc1C	84180625	SHUBYNXPEAVHMB-TZMCWYRMSA-N	305.378	0.817	0	40	DCAB	
Cc1csc([C@H]2CCCN(C(=O)CN3CC(=O)NC3=O)C2)n1	72298628	JFHHKQJSDPHGEF-JTQLQIEISA-N	322.390	0.709	0	40	DCAB	
CC(=O)Nc1nc(CN2CCN(C[C@@H](C)O)[C@@H](C)C2)cs1	71864148	ITXUHLBNHNDTKD-WDEREUQCSA-N	312.439	0.988	0	40	DCAB	
C[C@H](O)CN1CCN(C[C@@H](O)CN(C)Cc2ccccc2)CC1	71877162	ZPDHBEFMPABERU-WMZOPIPTSA-N	321.465	0.478	0	40	DCAB	
C[C@H](C(=O)NCCN1CCS(=O)(=O)CC1)c1ccccc1	97163697	IZTCMBMCXFLTRS-ZDUSSCGKSA-N	310.419	0.637	0	40	DCAB	
Cn1cc(CCCN2CCO[C@@H](CNc3cccnn3)C2)cn1	78893715	FKCBKIJEHAGNSB-HNNXBMFYSA-N	316.409	0.956	0	40	DCAB	
CC[C@@H](O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1	95381644	PKGLVORWVWFRAY-OAHLLOKOSA-N	312.435	0.905	0	40	DCAB	
O=c1[nH]nc2n1CCN(S(=O)(=O)c1ccccc1Cl)C2	95941963	KQYLEYHUKAUDAY-UHFFFAOYSA-N	314.754	0.429	0	40	DCAB	
CC(C)C[C@@H](NC(=O)CNC(=O)/C=C\c1ccco1)C(N)=O	31769444	JRGRHYPAYAJGAF-FOQNGQEVSA-N	307.350	0.425	0	40	DCAB	
CCOC[C@H](O)CN(C)C[C@@H]1C[C@H](F)CN1c1nnc(C)o1	548025877	BFLKGURBKTVVIG-RWMBFGLXSA-N	316.377	0.624	0	40	DCAB	
O=C(CNCC(F)(F)F)N1CCC[C@H]1c1ccc(O)nn1	530076155	NPVREFRJDSRXPD-VIFPVBQESA-N	304.272	0.998	0	40	DCAB	
Cc1c2ncn(CC(=O)NC3CCCCC3)c(=O)c2nn1C	32648674	IPBFLFBSFDLHBD-UHFFFAOYSA-N	303.366	0.887	0	40	DCAB	
COCc1noc(CN2CCN(C(=O)[C@H]3CC3(C)C)CC2)n1	187423218	IEDVMNBWDMLRMP-LLVKDONJSA-N	308.382	0.906	0	40	DCAB	
O=C(NC[C@H]1OC[C@@H](NCc2c[nH]cn2)[C@@H]1O)c1ccccc1	77264350	MRXYSCGXEMPLAQ-KFWWJZLASA-N	316.361	0.058	0	40	DCAB	biogenic,in-vitro
CNc1cc([C@@H]2CN(C(=O)c3cnccn3)CCO2)nc(C)n1	72387795	SLQQAADJPCWTIZ-ZDUSSCGKSA-N	314.349	0.830	0	40	DCAB	
CS(=O)(=O)N[C@H]1CCN([C@@H](C(=O)O)c2ccccc2F)C1	563284137	RFBPUZXWVMBFOD-JOYOIKCWSA-N	316.354	0.575	0	40	DCAB	
CN(C)CC(=O)N1C[C@@H]2CN(Cc3ccco3)CCO[C@@H]2C1	96108162	JFECZNQQUCVKQV-DZGCQCFKSA-N	307.394	0.500	0	40	DCAB	
Cc1nnc2n1C[C@@H](NC(=O)CS(=O)(=O)CC(C)C)CC2	97198658	ZJWSQADXRYQTJH-NSHDSACASA-N	314.411	0.088	0	40	DCAB	
COC(=O)[C@]1(C)N[C@H](c2ccc(F)cc2)[C@@H]2C(=O)N(C)C(=O)[C@H]21	245230491	STPRPDBQGGFLRO-AZKPJATDSA-N	320.320	0.633	0	40	DCAB	
CS(=O)(=O)c1cn[nH]c1[C@H]1CCCN1C(=O)CCC(=O)O	257316712	VGRCTKNLQSLMTG-MRVPVSSYSA-N	315.351	0.342	0	40	DCAB	
CNc1nccnc1[C@H]1CN(CC(=O)N2CCCC2)CCO1	257241021	HWHZHHSFQYIHGF-GFCCVEGCSA-N	305.382	0.514	0	40	DCAB	
O=C(N1C[C@@H](O)[C@H](N2CCOCC2)C1)C1(c2ccccc2)CC1	257222779	DURJFUDDBJDXDC-HZPDHXFCSA-N	316.401	0.622	0	40	DCAB	
COc1ccc2c(c1)C[C@H](C(=O)NC[C@@](C)(O)C(=O)O)CO2	262447720	VMDARNKKRUDXMB-ZUZCIYMTSA-N	309.318	0.198	0	40	DCAB	
Cc1cnc(C(=O)NCc2nc(N(C)C)nc(N(C)C)n2)cn1	575607362	STDYJSOETHXPMH-UHFFFAOYSA-N	316.369	0.032	0	40	DCAB	
O=C1N(CC2CCCCC2)C[C@]12CCCN(C[C@@H](O)CO)C2	585099497	OQSRXMOFBBNPDD-NVXWUHKLSA-N	310.438	0.844	0	40	DCAB	
CCOC(=O)C1=C(CN2CCO[C@@H]3CCCC[C@@H]32)NC(=O)NC1	51995801	RQCOXIPSWQQPAV-UONOGXRCSA-N	323.393	0.760	0	40	DCAB	
CN(CC1CN(c2ncnc3ccccc23)C1)S(C)(=O)=O	1888866448	JRAABZQIJKXCJC-UHFFFAOYSA-N	306.391	0.957	0	40	DCAB	
CNC(=O)NC(=O)CN1C(=O)N[C@@](C)(c2ccc(F)cc2)C1=O	16455464	DQUBRHOZCNTEDD-AWEZNQCLSA-N	322.296	0.048	0	40	DCAB	
COc1ccnc(N2CCN(c3cc(N(C)C)ncn3)CC2)n1	891943425	HEFFTBZBVACIEJ-UHFFFAOYSA-N	315.381	0.668	0	40	DCAB	
COCC(=O)NCc1noc([C@@H]2CCC(=O)N2CC2CC2)n1	1775964271	ZTLBBYWTVQUSEX-JTQLQIEISA-N	308.338	0.406	0	40	DCAB	biogenic,in-vitro
C[C@@H](Cc1ccco1)NS(=O)(=O)N1CCC(C(=O)O)CC1	37657031	VAKGWPVKIPLYHN-JTQLQIEISA-N	316.379	0.842	0	40	DCAB	
O=C(NC1CCC1)[C@@H]1C[C@@H]2CCN(C(=O)C3CC(O)C3)C[C@@H]2O1	1565547121	NNWSOXGSWAFDCU-LKWTXTLSSA-N	322.405	0.432	0	40	DCAB	
COCCN1CCO[C@H]2CN(C(=O)CCc3ccc[nH]3)C[C@H]21	1565544208	FZNMOSOQWCKQOE-CABCVRRESA-N	307.394	0.505	0	40	DCAB	
COC(=O)C1=NN[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12	100050406	MPOQDJNXYFLADA-IUCAKERBSA-N	307.693	0.330	0	40	DCAB	
CNC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1	40476237	DRKFVFLHWAGZSF-UHFFFAOYSA-N	301.343	0.471	0	40	DCAB	
Cn1cc(S(=O)(=O)NCc2nnc3n2CCCCC3)cn1	40528067	PKVZOOIUBIWLHX-UHFFFAOYSA-N	310.383	0.217	0	40	DCAB	
CC1(C)O[C@H]2O[C@@H]([C@H](O)COC(=O)c3ccccc3)[C@@H](O)[C@H]2O1	42904	YZTNJMSUDMOQJM-ZHZXCYKASA-N	324.329	0.442	0	40	DCAB	
CCN1CCC(NC(=O)CN2CC(n3cc(C)cn3)C2)CC1	70040206	IWXFCXSKLOQTOR-UHFFFAOYSA-N	305.426	0.649	0	40	DCAB	
CC(C)c1noc(CN2CCN([C@@H](C)C(=O)NC3CC3)CC2)n1	32905032	WQLPLAJEAOYNCM-LBPRGKRZSA-N	321.425	0.978	0	40	DCAB	
CC1(C)[C@H](C(=O)O)[C@H]1C(=O)Nc1ccc(S(N)(=O)=O)cc1	71286324	FXVRDISCJQZWOV-UWVGGRQHSA-N	312.347	0.629	0	40	DCAB	
C[C@H](CNC(=O)[C@H]1CCCCN1S(C)(=O)=O)N1CCCC1	42509357	VRERJUWBUUVGIY-CHWSQXEVSA-N	317.455	0.401	0	40	DCAB	
COc1ccc(CCC(=O)NCC(=O)N(C)C)c(OC)c1OC	55015602	AUMRESAVBDJFPI-UHFFFAOYSA-N	324.377	0.849	0	40	DCAB	
Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN(C)CC(N)=O	47628850	GHKVLQYDODKKHF-UHFFFAOYSA-N	315.377	0.845	0	40	DCAB	
O=C(NCCn1ccnc1)N1CCC(CN2CCOCC2)CC1	43311457	AFOULPIMKBTMTL-UHFFFAOYSA-N	321.425	0.637	0	40	DCAB	
CC(=O)N[C@@H](C)C(=O)NCc1ccc(N2CCOCC2)nc1	25407315	WYMAWEXELUSQGU-NSHDSACASA-N	306.366	0.059	0	40	DCAB	
CC[C@H]1CN(C(=O)CCn2ccnc2)C[C@H]1N1CCOCC1	89948588	AHXRKISDTYXSJJ-LSDHHAIUSA-N	306.410	0.842	0	40	DCAB	
Cc1nc2c(C(N)=O)ncn2c(C)c1CCC(=O)NCC1CC1	27467684	QVOTZFPVGPJYAX-UHFFFAOYSA-N	315.377	0.904	0	40	DCAB	
Cc1ccc(N[C@H](C)C(=O)NC(N)=O)c(OCC(=O)N(C)C)c1	58158526	VTLGQVFIFGJYEJ-SNVBAGLBSA-N	322.365	0.457	0	40	DCAB	
CNS(=O)(=O)c1cccc(C(=O)NCCc2ccccn2)c1	3324232	GNIFLSNVHNUQAS-UHFFFAOYSA-N	319.386	0.962	0	40	DCAB	
C[C@@H]1CCCN(S(=O)(=O)NCCCN2CCOCC2)C1	58723601	VGBYAOPGOZLOGH-CYBMUJFWSA-N	305.444	0.275	0	40	DCAB	
CC(=O)Nc1ccc(S(=O)(=O)NOCC(=O)O)c(F)c1	70186301	ASVCDGKLNWBGRC-UHFFFAOYSA-N	306.271	0.079	0	40	DCAB	
C[C@@H](C(N)=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1	69417550	UHEIQUVKTGHHRE-JTQLQIEISA-N	321.406	0.790	0	40	DCAB	
CC(C)(C)[C@@H](O)CN1CCN(CCCS(C)(=O)=O)CC1	69706258	XCDHFUSUTUSEDG-ZDUSSCGKSA-N	306.472	0.446	0	40	DCAB	
Cc1nc(C)n(C[C@H]2CCCN2[C@@H](C)C(=O)N2CCOCC2)n1	69538551	OUVLJWSZIUBQBU-SWLSCSKDSA-N	321.425	0.607	0	40	DCAB	
CN(C)C[C@@H]1CN(CC(=O)NCCOc2ccccc2)CCO1	69969871	SHCXNIPKSIBCQY-MRXNPFEDSA-N	321.421	0.444	0	40	DCAB	
CC(C)CN(CC(C)C)C(=O)COC(=O)C1=NNC(=O)CC1	5938151	PGKNFEQZUSWHMB-UHFFFAOYSA-N	311.382	0.936	0	40	DCAB	
NC(=O)c1ccc(COC(=O)C[C@@H]2CCS(=O)(=O)C2)cc1	16551136	AVFNKGFAAOXBLA-NSHDSACASA-N	311.359	0.654	0	40	DCAB	
O=C1CCC(=O)N1c1cc(=O)[nH]c2nc(-c3cccnc3)nn12	9329886	OANVDFCWARUURJ-UHFFFAOYSA-N	310.273	0.133	0	40	DCAB	
Cn1ccc2cc(C(=O)N3CCN(S(C)(=O)=O)CC3)ccc21	79482829	JJMGBXQFADVLHR-UHFFFAOYSA-N	321.402	0.896	0	40	DCAB	
Cc1cccc(CCC(=O)N2CC[C@@]3(C2)NC(=O)NC3=O)c1	72290722	DEQGEIQJLPDRSN-INIZCTEOSA-N	301.346	0.738	0	40	DCAB	
O=C(NC[C@@H]1CCCC[C@@H]1OCC(F)(F)F)c1n[nH]c(=O)[nH]1	95400289	RLSFGSOWFRWEDJ-YUMQZZPRSA-N	322.287	0.966	0	40	DCAB	
COC(=O)Cn1nc2n(c1=O)C(=O)N(c1ccc(Cl)cc1)C2	1547201192	OKCXOQDALCYGHJ-UHFFFAOYSA-N	322.708	0.860	0	40	DCAB	
CO[C@@H]1O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	4721270	RTVWBDNQHISFHI-GDICPINPSA-N	304.295	0.173	0	40	DCAB	biogenic
C[C@@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O	5807333	QGWSYLMGCZTPBR-SECBINFHSA-N	319.317	0.059	0	40	DCAB	biogenic
CN1CCN(C(=O)c2cccc(N3CCCC3)c2)[C@H](C(N)=O)C1	72350857	RAELNVXUGMGRKN-HNNXBMFYSA-N	316.405	0.528	0	40	DCAB	
CCn1nc(C)cc1C(=O)N1CCN(Cc2noc(C)n2)CC1	79001587	PSRXRMFWISVTLS-UHFFFAOYSA-N	318.381	0.861	0	40	DCAB	
CS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(CO)C(=O)O	218381510	VBPMWKAAGQGWIR-JFGNBEQYSA-N	304.751	0.914	0	40	DCAB	
Cn1cccc(C(=O)N2CC[C@H](Oc3cnccn3)C2)c1=O	225791987	DTQMUOKFCDKAOR-NSHDSACASA-N	300.318	0.469	0	40	DCAB	
Cn1cc(CN2CC[C@H]3[C@H]2CC(=O)N3c2cnn(C)c2)cn1	96055741	WXOLPKLSZZTPAO-UONOGXRCSA-N	300.366	0.533	0	40	DCAB	
c1cnc(N2CCC3(CC2)C[C@H](N2CCOCC2)CO3)nc1	96073264	BQOYHZJXVJKKGB-AWEZNQCLSA-N	304.394	0.937	0	40	DCAB	
Cc1cc(S(=O)(=O)N[C@H]2CCN(C)C2=O)c(F)cc1F	96460844	QWUAUTUKKPHZPR-JTQLQIEISA-N	304.318	0.782	0	40	DCAB	
CS(=O)(=O)N1CC[C@H]2[C@@H](CNc3ncccn3)OC[C@H]2C1	96187360	UBFNMCUVGGUFAF-IJLUTSLNSA-N	312.395	0.185	0	40	DCAB	
CN(C)CC(=O)N1CCO[C@@H]2[C@@H](COc3ncccn3)CC[C@H]21	96082516	BDCHLFJQJYSWPD-UMVBOHGHSA-N	320.393	0.423	0	40	DCAB	
CS(=O)(=O)N1CC[C@@H](Cc2cc(-c3cc[nH]n3)ncn2)C1	257323631	WLEZVCKODLFPHU-JTQLQIEISA-N	307.379	0.691	0	40	DCAB	
O=C(Cc1ccccc1F)N1CC[C@](O)(CN2CCOCC2)C1	257336183	YNMGQFKONIFUMI-KRWDZBQOSA-N	322.380	0.664	0	40	DCAB	
CN(C)C[C@@]1(O)CCCN(C(=O)c2n[nH]c3c2CCC3)CC1	257322318	WFLRZYJXJSRGGG-MRXNPFEDSA-N	306.410	0.817	0	40	DCAB	
CC(=O)N[C@H]1CCN(C(=O)CCc2c(C)noc2C)CC[C@@H]1O	257267947	MJOKMLSVMYQPJZ-GJZGRUSLSA-N	323.393	0.712	0	40	DCAB	
O=C(c1ccccc1F)N1C[C@@H]2COCCN2C2(CNC2)C1	604381832	QTARGJKJIURBMO-GFCCVEGCSA-N	305.353	0.324	0	40	DCAB	biogenic,in-vitro
COc1cccc(CCC(=O)NC[C@@H]2COC[C@@H](O)[C@H]2O)c1	585285106	MLNPAWGOAWTFNF-XPKDYRNWSA-N	309.362	0.112	0	40	DCAB	
CNC(=O)CC[C@H]1[C@@H](OC)CCCN1C(=O)c1cccnc1N	585275849	AMMMXDBRLGNPGO-STQMWFEESA-N	320.393	0.810	0	40	DCAB	
COCCS(=O)(=O)Nc1ccc(-n2cncn2)c(F)c1	69817968	AHVIREJXYPYXCI-UHFFFAOYSA-N	300.315	0.795	0	40	DCAB	
C[C@@H]1C[C@H]2OC(=O)[C@@H](CN3CC3)[C@@H]2C[C@@]2(C)[C@@H](O)C[C@@H](O)[C@H]12	5395614	QCASIPJMROQIDD-SEORIEPCSA-N	309.406	0.638	0	40	DCAB	
CN([C@H]1CCN(c2ncnc3cnccc23)C1)S(C)(=O)=O	1888855767	HTUFNJZFKLVANV-JTQLQIEISA-N	307.379	0.495	0	40	DCAB	
CS(=O)(=O)N1CCCN(C(=O)c2n[nH]c3ccccc23)CC1	24779911	AREHKZUBDLIBQJ-UHFFFAOYSA-N	322.390	0.670	0	40	DCAB	
CCN(C[C@H]1COc2ccccc2O1)S(=O)(=O)N(C)C	27975353	OYQYRYADIZDERJ-NSHDSACASA-N	300.380	0.955	0	40	DCAB	
Cc1ccc(OCCC(=O)NCCNS(C)(=O)=O)c(C)c1	31971145	HHWCHTSRFWZNKL-UHFFFAOYSA-N	314.407	0.738	0	40	DCAB	
Cc1cc(CN2CCO[C@@]3(CO[C@H](C(=O)N(C)C)C3)C2)n[nH]1	2056226516	SUFDKXUFRXZVIA-DZGCQCFKSA-N	308.382	0.166	0	40	DCAB	
CS(=O)(=O)N1CCC2(CCCN2C(=O)[C@@H]2CCOC2)CC1	1614941205	XOZFHVZLABELCV-GFCCVEGCSA-N	316.423	0.440	0	40	DCAB	
CN(C)C(=O)C1=NO[C@@H]2CN(C(=O)CCc3ccc[nH]3)C[C@H]12	1565553140	LOERQTRMHDZUAS-NWDGAFQWSA-N	304.350	0.249	0	40	DCAB	
CCOCC(=O)N[C@H]1CCc2onc(CN3CCOCC3)c2C1	2055734553	ISGNFLILLAFBME-LBPRGKRZSA-N	323.393	0.517	0	40	DCAB	
C[C@@H](C(=O)N1CCC(C(N)=O)CC1)S(=O)(=O)c1ccccc1	40493652	XJLMEOPJBKQHJN-NSHDSACASA-N	324.402	0.573	0	40	DCAB	
C[C@@H](NC(=O)Cn1ccc(=O)n(C)c1=O)c1cc(F)ccc1F	40514096	JOILSMNDEIYDEX-SECBINFHSA-N	323.299	0.703	0	40	DCAB	
O=C(CCn1c(=O)oc2ccccc21)N[C@H]1CCCCNC1=O	40522017	CSCMGUMDGXHWID-NSHDSACASA-N	317.345	0.770	0	40	DCAB	
CN(CC(=O)N[C@H]1CCS(=O)(=O)C1)c1ccc(F)cc1	59390249	HJVKRYRASCAUIE-NSHDSACASA-N	300.355	0.565	0	40	DCAB	
CCCCN(C(=O)NCC)c1c(N)n(CCC)c(=O)[nH]c1=O	8312751	WKUFBCNZJIVSQD-UHFFFAOYSA-N	311.386	0.865	0	40	DCAB	
O=C(CCn1nnc2ccccc2c1=O)NCCc1ccccn1	21774987	VXMMYEDDNMZQOK-UHFFFAOYSA-N	323.356	0.936	0	40	DCAB	
CCn1cc([C@@H]2C(C(N)=O)=C(C)N=C3SCC(=O)N32)cn1	2730127	WOSKQNIAMNDTLS-LLVKDONJSA-N	305.363	0.648	0	40	DCAB	
CCc1cc2c(=O)[nH]c(-c3cn(C)c(=O)[nH]c3=O)nc2s1	103566175	GIKKRRHWKLWQFF-UHFFFAOYSA-N	304.331	0.601	0	40	DCAB	
Cn1ccc(C(=O)N2C[C@H]3c4ccccc4S(=O)(=O)[C@H]3C2)n1	306142106	WPSGHJXAUGRTMT-FZMZJTMJSA-N	317.370	0.816	0	40	DCAB	
Cc1noc([C@@H](C)N2CCN(C[C@@H](O)Cn3cccn3)CC2)n1	69697294	VZCLZHRWAZZPIE-TZMCWYRMSA-N	320.397	0.314	0	40	DCAB	
C[C@@H](C(=O)Nc1ncccn1)N1CCC[C@H](Cn2cncn2)C1	69662283	ZKVJFYFTQLADDN-STQMWFEESA-N	315.381	0.807	0	40	DCAB	
Cn1c(=O)n(C)c2cc(CNCCCN3CCOCC3)ccc21	20059857	SOQAEBMCSAKTQA-UHFFFAOYSA-N	318.421	0.689	0	40	DCAB	
NC(=O)[C@@H]1CCCN(C(=O)COC(=O)CCc2ccccc2)C1	7893780	ILGXJPPMFOYWFF-CQSZACIVSA-N	318.373	0.886	0	40	DCAB	
C[C@@H](O)[C@@H]1CCCCN1S(=O)(=O)CCCN1CCOCC1	408243124	CLGKSMKJDPLGPZ-KGLIPLIRSA-N	320.455	0.274	0	40	DCAB	
Cc1sc(=O)n(CCC(=O)N[C@@H]2CCC[C@H]2C(N)=O)c1C	84061884	YPMMDOCLFRKTRN-GHMZBOCLSA-N	311.407	0.687	0	40	DCAB	
NC(=O)CN1CCCN(C(=O)[C@@H]2C[C@H]2c2ccccc2)CC1	71829247	BFWDDZMVZGGZHA-LSDHHAIUSA-N	301.390	0.810	0	40	DCAB	
Cc1cc(C)n2nc(C(=O)N3CCOC[C@H]3C3CC3)nc2n1	89978610	MSGVREXXNPHAMU-LBPRGKRZSA-N	301.350	0.992	0	40	DCAB	
C[C@@H]1CN(C(=O)NCCc2ncn(C)n2)C[C@]2(CCO[C@@H]2C)O1	556103101	ISZFZAFVODRZDB-JMSVASOKSA-N	323.397	0.336	0	40	DCAB	
CC(C)CC(=O)N1CC2(C1)OCC[C@@H]2COCC(=O)N(C)C	306126019	DJMRZALUBQSUHH-CYBMUJFWSA-N	312.410	0.755	0	40	DCAB	
O=C(CCn1cnnn1)NCc1cc(F)cc2c1OCOC2	524735295	OWIVGAYQFLWWCC-UHFFFAOYSA-N	307.285	0.385	0	40	DCAB	
COc1cc(C)cc(C)c1S(=O)(=O)NC[C@@H](O)C(=O)O	568258651	OWHCPZNLTIHVRW-SECBINFHSA-N	303.336	0.036	0	40	DCAB	
Cc1noc([C@]23COC[C@H]2CN(C(=O)c2cnccn2)C3)n1	96111147	FVVCDGKAMXDYAV-QMTHXVAHSA-N	301.306	0.208	0	40	DCAB	
Cc1ccc([C@@H]2[C@@H](C(=O)N3CCOCC3)OCC(=O)N2C)cc1	96181463	BQOHJENQHZENCE-CVEARBPZSA-N	318.373	0.752	0	40	DCAB	
CN(C)C(=O)N1C[C@@H](C(=O)NCC2CC2)C2(CCOCC2)C1	96052170	GDQDWNISWQTSTF-ZDUSSCGKSA-N	309.410	0.923	0	40	DCAB	
O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)NC[C@H]1CCCO1	245228374	TXJCYEIIJFAOEZ-JHJVBQTASA-N	308.378	0.847	0	40	DCAB	
Cc1ncoc1C(=O)N[C@@H]1CCCC[C@@H](N2CCOCC2)[C@@H]1O	257247233	IYCDLELRKJGPCT-MGPQQGTHSA-N	323.393	0.717	0	40	DCAB	
CC1(c2ncc(C(N)=O)s2)CCN(S(C)(=O)=O)CC1	257252037	JTHZKGJTFLWMRH-UHFFFAOYSA-N	303.409	0.555	0	40	DCAB	
Nc1cc(CC[C@@H]2CN(C(=O)c3ccncn3)CCO2)ccn1	257285929	PJLQLBSFRYYQFY-CYBMUJFWSA-N	313.361	0.928	0	40	DCAB	
CC(=O)N[C@H]1CCN(C(=O)c2cc(C(C)C)no2)CC[C@@H]1O	257279501	OGXVWBLHRBZJHY-AAEUAGOBSA-N	309.366	0.900	0	40	DCAB	
CCc1nccn1CCC(=O)N1CC[C@H](O)[C@]2(CCCO2)C1	257321158	WAIOUIPXQOYBHE-BBRMVZONSA-N	307.394	0.978	0	40	DCAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)Cc2c[nH]c3ccccc23)[C@@H]1O	585286579	METCZGJQJSVADG-INMHGKMJSA-N	318.373	0.944	0	40	DCAB	
Cc1cc(=O)n2nc(N3CCC[C@H]3C(=O)NC3CC3)sc2n1	44913953	UMTSCBCWGJOMKA-JTQLQIEISA-N	319.390	0.707	0	40	DCAB	
Cc1cnn(CC(=O)N2CCC[C@@]2(C)C(=O)N2CCOCC2)c1	19746532	IKYUDURZEGZDKJ-INIZCTEOSA-N	320.393	0.431	0	40	DCAB	
CCN=c1ccnc(N2CCN(Cc3noc(C)n3)CC2)[nH]1	2087126986	FEVGVYGZBMSPQR-UHFFFAOYSA-N	303.370	0.344	0	40	DCAB	
CN1C(=O)[C@@H]2CN(CCc3ccccc3)CN[C@@H]2N(C)C1=O	19324467	ZBNKICCIUZBYMP-ZIAGYGMSSA-N	302.378	0.558	0	40	DCAB	
O=C(C[C@H](NCCOCCO)C(=O)O)Nc1ccc(F)cc1	4939570	CQFUABGHLJLOQJ-LBPRGKRZSA-N	314.313	0.206	0	40	DCAB	
COc1ccc([C@H]2NC(=O)NC3=C2C(=O)N(C[C@H](C)O)C3)cc1	8132263	VMZNKNWJKCMAAH-LKFCYVNXSA-N	317.345	0.526	0	40	DCAB	
O=C(CCNC(=O)C1CCCC1)NCCNc1cnccn1	30881820	UAMIKOIWQFKTFG-UHFFFAOYSA-N	305.382	0.701	0	40	DCAB	
O=C(Cn1ccc(C(F)(F)F)n1)N[C@@H]1CCCCNC1=O	40521956	HSWVOOJKWXPHHI-MRVPVSSYSA-N	304.272	0.687	0	40	DCAB	
N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	2575496	XMAUFHMAAVTODF-STQMWFEESA-N	302.334	0.092	0	40	DCAB	endogenous,in-man
CS(=O)(=O)N[C@@H]1CCCN(C(=O)c2ccc3c(c2)CCO3)C1	29204730	CDLVRSVYNTUXKM-CYBMUJFWSA-N	324.402	0.775	0	40	DCAB	
COC(=O)C(C)(C)NC(=O)[C@H]1CC(=O)N(Cc2ccccn2)C1	45905240	MWNZAQOJNHLMFA-NSHDSACASA-N	319.361	0.498	0	40	DCAB	
CCOC(=O)Nc1nnc(SCCC(=O)NC(N)=O)s1	70039558	KWMIYDNLHJOATL-UHFFFAOYSA-N	319.368	0.784	0	40	DCAB	
O=C(O)c1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)O)cc1	3851295	VQBGKKRSOPBMSU-KXNHARMFSA-N	303.270	0.978	0	40	DCAB	
CO[C@@H](C)[C@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12)C(C)C	4041184	LMFKRLGHEKVMNT-DCDXPUDHSA-N	313.394	0.327	0	40	DCAB	
Cc1cc(C(=O)NN2C(=O)[C@@H]3[C@@H]4CC[C@H](O4)[C@@H]3C2=O)cs1	102211506	AHCCMFSQBMPLSK-XWLWVQCSSA-N	306.343	0.864	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc(Cn2cccn2)cc1	10230772	QIIKOLFGIOEMKS-AWEZNQCLSA-N	319.386	0.848	0	40	DCAB	
CC1(C)[C@]2(C)CC[C@]1(C(=O)N1CCN(CCO)CC1)CC2=O	100749087	KMUNOUDOGWERHL-IAGOWNOFSA-N	308.422	0.908	0	40	DCAB	
O=C(CN[C@H]1CCCN(Cc2noc(C3CC3)n2)C1)N1CCC1	69779081	AMWBXCKOTQGJAM-ZDUSSCGKSA-N	319.409	0.733	0	40	DCAB	
C[C@H]1CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@@H](C)O1	47439503	RINKELBNALVDDC-TXEJJXNPSA-N	301.350	0.841	0	40	DCAB	
COC[C@H](NC(=O)NC[C@H]1CN(C)CCN1C)c1ccco1	110655123	RAIYGHWSSBTNFB-STQMWFEESA-N	310.398	0.512	0	40	DCAB	
O=C(NCCNS(=O)(=O)c1cccc2nonc12)C1CCC1	61720809	WFWXEBYBKDBEPO-UHFFFAOYSA-N	324.362	0.417	0	40	DCAB	
NC(=O)[C@@H]1CCCN1CCCN1C(=O)c2ccccc2C1=O	61759298	QHFSFQNTWYSUCS-ZDUSSCGKSA-N	301.346	0.622	0	40	DCAB	
Cc1nn(C)c(C)c1CC(=O)N(C)Cc1nnc2n1CCC2	42749722	JADHLNKDXLCZGF-UHFFFAOYSA-N	302.382	0.776	0	40	DCAB	
C[C@@H](CNS(=O)(=O)c1ccc(F)cc1F)N1CCOCC1	24682073	HQAZVFSXIZWWBS-JTQLQIEISA-N	320.361	0.964	0	40	DCAB	
C[C@H]1CO[C@H](C)CN1CCOc1ccc(S(N)(=O)=O)cc1	27646813	VXAHUUUEDGPKPC-NWDGAFQWSA-N	314.407	0.822	0	40	DCAB	
Cc1cc(CN2CCN(S(=O)(=O)N(C)C(C)C)CC2)on1	44937269	ANHXQCBJJGYTPV-UHFFFAOYSA-N	316.427	0.686	0	40	DCAB	
CN(Cc1cnn(-c2ccccc2)n1)C[C@@H](O)Cn1cccn1	44975343	GQNDAFMKSJKNDX-MRXNPFEDSA-N	312.377	0.957	0	40	DCAB	
Cc1nc(C)n(C[C@H]2CCCN2CC(=O)N2CCO[C@H](C)C2)n1	69491512	DPNTWEFHROFVDW-IUODEOHRSA-N	321.425	0.607	0	40	DCAB	
COC(=O)C12C3[C@@H]4[C@H]1C1[C@H]2[C@H]3C4(Br)C12OCCO2	4114139	AGFXBZCHSCIOAO-SISXULBMSA-N	313.147	0.788	0	40	DCAB	
O=C(O)[C@H]1CN(C(=O)[C@H]2Cc3cc(Cl)ccc3O2)CCO1	49864862	MZUAOWANJQIGBZ-VXGBXAGGSA-N	311.721	0.956	0	40	DCAB	
Cc1ccc2oc(C(=O)N3CCN(CC(N)=O)CC3)cc2c1	65542901	TXMGLSQEIWJDLS-UHFFFAOYSA-N	301.346	0.984	0	40	DCAB	
C[C@@H](C(=O)N1CCCN(c2cccnn2)CC1)n1ccnc1	71860348	HCZPSJAWJGZNEY-ZDUSSCGKSA-N	300.366	0.973	0	40	DCAB	
CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1CCCNS(C)(=O)=O	71880423	YYRULRZZUZDEDP-UONOGXRCSA-N	317.455	0.401	0	40	DCAB	
CN(C)CC(=O)N1CCN(C[C@H](O)c2ccccc2F)CC1	72270839	VWBZRHNCPGRJNQ-HNNXBMFYSA-N	309.385	0.565	0	40	DCAB	
CC(=O)N1CCN([C@H]2CN(CCN3CCCC3=O)C[C@H]2C)CC1	76056662	QWLHFSVJICFTCZ-ZBFHGGJFSA-N	322.453	0.093	0	40	DCAB	
Cn1ccc(C(=O)N2CCN([C@@H]3CCC[C@@H]3O)CC2)cc1=O	84321539	JOIGLWJGCTVLTM-KGLIPLIRSA-N	305.378	0.057	0	40	DCAB	
CC(C)CN1CC[C@H](C(=O)N2CCS(=O)(=O)C(C)(C)C2)C1	95415672	KBPVYNSNRQIZOA-ZDUSSCGKSA-N	316.467	1.000	0	40	DCAB	
O=C1NC[C@H](C(=O)NC[C@H](c2ccco2)N2CCCCC2)N1	89794425	XVPPRSQTKUINDN-VXGBXAGGSA-N	306.366	0.604	0	40	DCAB	
COC[C@@H](C)NC(=O)[C@@H](C)N(c1ccccc1)S(C)(=O)=O	408628086	SWNOLEOHMPHWPW-VXGBXAGGSA-N	314.407	0.992	0	40	DCAB	
CN1CC[C@]2(CCn3c2nn(Cc2cccs2)c(=O)c3=O)C1	306135859	PDGYDSHBNLAFEY-HNNXBMFYSA-N	318.402	0.492	0	40	DCAB	
CC(C)(C)NC[C@@H](O)COc1nsnc1N1CCOCC1	403609	BLJRIMJGRPQVNF-SNVBAGLBSA-N	316.427	0.503	0	40	DCAB	biogenic,fda
COC(=O)CSc1nnc(Cn2nnc3ccccc32)n1C	35314453	MGHMQXRMXKZQKU-UHFFFAOYSA-N	318.362	0.873	0	40	DCAB	
C[C@H](Cc1ccco1)NS(=O)(=O)N1CCC(C(=O)O)CC1	37657032	VAKGWPVKIPLYHN-SNVBAGLBSA-N	316.379	0.842	0	40	DCAB	
Cc1cc(C)n(CCNC(=O)C(=O)NCCc2ccccc2)n1	38717583	PFQGKCZIOOVVPA-UHFFFAOYSA-N	314.389	0.975	0	40	DCAB	
COc1cc2c(c(OC)c1OC)CN[C@@]1(C(=O)O)CN(C)C[C@H]21	217674957	QHPXSDWOGGTAIG-BZNIZROVSA-N	322.361	0.668	0	40	DCAB	
CC(=O)NCc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1	35670967	AYDJJGDGIAMPLO-UHFFFAOYSA-N	311.407	0.259	0	40	DCAB	
Cn1cc([C@H]2N(C(=O)c3cnc(O)n(C)c3=O)CC2(C)C)cn1	560568153	RMPUIQCLLYPHDE-LLVKDONJSA-N	317.349	0.443	0	40	DCAB	
O=S(=O)(NC[C@@H]1Cn2nnc(-c3ccoc3)c2CO1)C1CC1	96199216	IBCSLIXUISOOGL-SNVBAGLBSA-N	324.362	0.519	0	40	DCAB	
OCCN1CCC2(CC1)COCCN(Cc1ccncc1)C2	96240066	LOQLGQSTQLFCMM-UHFFFAOYSA-N	305.422	0.988	0	40	DCAB	
CNc1nc([C@@H]2CCN(S(=O)(=O)N(C)C)C2)cn2cccc12	257284811	PEKRMHXJXZEPTH-LLVKDONJSA-N	323.422	0.972	0	40	DCAB	
O=C(CN1C(=O)CNC1=O)N1CCC[C@@H](Cc2ccccn2)C1	257205191	AYAIGXFKOHUCLW-LBPRGKRZSA-N	316.361	0.415	0	40	DCAB	
O=C1CO[C@H]2CCN(C(=O)CCCn3ccnc3)CC[C@@H]2N1	257335178	YIYHHUYWDSFJPB-STQMWFEESA-N	306.366	0.169	0	40	DCAB	
O=C(NC[C@@H]1CCS(=O)(=O)C1)OCCN1CCCCC1	575424212	SZJYBMLCBSXICT-LBPRGKRZSA-N	304.412	0.633	0	40	DCAB	
CS(=O)(=O)C1(C(=O)N2CCCc3ccc(C(N)=O)nc32)CC1	585114371	WBVFGAQSPWFKRS-UHFFFAOYSA-N	323.374	0.037	0	40	DCAB	
Cc1cc(N2CCN(Cc3nccn3C)[C@H](C)C2)nc(N)n1	69451459	NFLBMHVADUPAKG-GFCCVEGCSA-N	301.398	0.811	0	40	DCAB	
CN1C[C@@H](C(=O)N2CCC(Oc3cnccn3)CC2)CC1=O	85471882	BOVHRRXNZPOYBX-NSHDSACASA-N	304.350	0.325	0	40	DCAB	
O=C(CCC(=O)NCc1ccco1)NCCN1CCOCC1	19342352	UPDHUAAHYGWEHZ-UHFFFAOYSA-N	309.366	0.124	0	40	DCAB	
C[C@H]1CN(C(=O)NCc2nnnn2CC2CC2)C[C@H](C2CC2)O1	525922610	BIAPMARWFSZWQG-GXFFZTMASA-N	320.397	0.792	0	40	DCAB	
COc1nc(CNC(=O)C2CCCC2)nc(N2CCOCC2)n1	575604173	SZGVCGYEXLATMT-UHFFFAOYSA-N	321.381	0.523	0	40	DCAB	
O=C1CCCN1C[C@@H](O)CN1CCN(c2ccccc2)CC1	33753376	AFBKGQPVUQUMRC-INIZCTEOSA-N	303.406	0.792	0	40	DCAB	
COCCNC(=O)[C@H]1CC(=O)N(c2ccc(OC)c(OC)c2)C1	28263131	OSGQZEGOLYRSBE-NSHDSACASA-N	322.361	0.819	0	40	DCAB	
Cc1nccnc1C(=O)N1CCO[C@@]2(CCCCN(C)C2=O)C1	2037984415	ADQLIROIYVWQJJ-INIZCTEOSA-N	318.377	0.639	0	40	DCAB	
CC[C@@H]1CCCCN1S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	4337531	RNPLDGOFLWGKMG-SNVBAGLBSA-N	315.395	0.037	0	40	DCAB	
O=C(C1=NN[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12)c1ccco1	4601087	VOKDMUBTCYKEKH-DGCLKSJQSA-N	309.281	0.980	0	40	DCAB	
Cc1nnc2c(N3CCC(N4CC[C@@H](O)C4)CC3)nccn12	664600894	ZCOHMOZTXCUSMO-CYBMUJFWSA-N	302.382	0.468	0	40	DCAB	
Cc1nnc2c(N3CCC(N4CC[C@H](O)C4)CC3)nccn12	664600895	ZCOHMOZTXCUSMO-ZDUSSCGKSA-N	302.382	0.468	0	40	DCAB	
C[C@H](O)CN1CC2=C(C1=O)[C@H](c1ccccc1F)NC(=O)N2	11665678	XSMYZHFBRMLSQG-SDBXPKJASA-N	305.309	0.657	0	40	DCAB	
Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(C(N)=O)cc2)n1	11535507	JNMJAFHVRFEEKN-UHFFFAOYSA-N	318.358	0.908	0	40	DCAB	
C[C@@H]1CN([C@@H]2CCN(c3ccccc3F)C2=O)C[C@H](C(N)=O)O1	83996121	JOZMFILUDJVIFV-LERXQTSPSA-N	321.352	0.506	0	40	DCAB	
O=C(Cn1cc(C(=O)O)cn1)NCCn1ccc(C2CC2)n1	20602738	YUTAGTKAOYCABY-UHFFFAOYSA-N	303.322	0.472	0	40	DCAB	
C[C@H]1CN(C(C)(C)CNC(=O)c2ccc[nH]c2=O)C[C@H](C)O1	21063430	PMAMMHFUOMBRGR-RYUDHWBXSA-N	307.394	0.993	0	40	DCAB	
CCOc1ccc([C@H]2NC(=O)N(CC(=O)N(C)C)C2=O)cc1	2645082	RKIWEWOOGUJFBG-CYBMUJFWSA-N	305.334	0.766	0	40	DCAB	
C[C@@H](CNC(=O)Cn1cccnc1=O)N1CCc2ccccc21	25140528	NVTJLWULFNUCTG-ZDUSSCGKSA-N	312.373	0.811	0	40	DCAB	
CC[C@@H]1CN(CC(=O)NCC(F)(F)F)CCN1C[C@H](C)O	106868202	UYPNRTYUCDYNGY-WDEREUQCSA-N	311.348	0.442	0	40	DCAB	
COC(=O)NCC(=O)OCC(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2	107339590	DFCVUJROQKAQNO-FIQHERPVSA-N	312.366	0.827	0	40	DCAB	
Cc1cnn(C[C@H]2CN(C[C@H](O)Cn3cccn3)CCO2)c1	69452116	FRVHUYVQAPHQCR-LSDHHAIUSA-N	305.382	0.150	0	40	DCAB	
CN(C)S(=O)(=O)NCCNC(=O)c1ccc(F)cc1F	58291508	NQTCCRGTHMSHAC-UHFFFAOYSA-N	307.322	0.091	0	40	DCAB	
CCS(=O)(=O)NCCNC(=O)[C@H](C)OCC(F)(F)F	48302920	SIASHKNHTPWIRS-ZETCQYMHSA-N	306.306	0.009	0	40	DCAB	
O=C1CSCN1CC(=O)N1CCCC[C@H]1Cn1cccn1	69970228	JWWIDJQCIGFRQJ-LBPRGKRZSA-N	308.407	0.797	0	40	DCAB	
Cc1cc(C)c(CNC(=O)N[C@H](C)CN2CCCC2=O)c(=O)[nH]1	65534178	ABRFXNXPTFZGHG-GFCCVEGCSA-N	320.393	0.802	0	40	DCAB	
COc1ncccc1C(=O)Nc1cnn(CC(=O)N(C)C)c1	66383928	VKKWBTLGTXAQDJ-UHFFFAOYSA-N	303.322	0.627	0	40	DCAB	
C[C@@H](C(=O)N1CCOCC1)N1CCN(C(=O)[C@@H]2C[C@H]2C)CC1	71893170	XKPOWSITRBQZQU-HZSPNIEDSA-N	309.410	0.034	0	40	DCAB	
CN1CC[C@H](NC(=O)CSCC(=O)c2ccccc2)C1=O	72291768	WTRICGGXVJWFAY-LBPRGKRZSA-N	306.387	0.949	0	40	DCAB	
N=C1N=C(O)[C@@](Br)(CCCCC(=O)O)C(=O)N1	48564103	CGUBOCPUNIQAGS-UHFFFAOYSA-N	306.116	0.786	0	40	DCAB	
Cc1nc(C)c(CCC(=O)N[C@@H]2CNCCC2(F)F)c(O)n1	566210621	BLGYPYXKKDYMMN-LLVKDONJSA-N	314.336	0.845	0	40	DCAB	
COCC(=O)N1CCC[C@@H]1c1cncc(CN(C)C(C)=O)n1	72387962	RAIZUXNRKRCKJO-CQSZACIVSA-N	306.366	0.765	0	40	DCAB	
C[C@H](O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	49911251	OBDDJXIVXIKWGQ-NSHDSACASA-N	302.371	0.513	0	40	DCAB	
O=C(NCc1ccc(F)cc1)c1n[nH]c2c1CS(=O)(=O)CC2	41120950	GVSNWSLSYVPMQZ-UHFFFAOYSA-N	323.349	0.950	0	40	DCAB	
CN(C)C(=O)COc1ccc(S(=O)(=O)NC2CC2)cc1F	226686870	UWVWEWAMGMKTAZ-UHFFFAOYSA-N	316.354	0.733	0	40	DCAB	
CS(=O)(=O)NC[C@@]1(O)CCCN(c2ccc(F)cn2)C1	257310182	UEAULVCCQXPQIV-LBPRGKRZSA-N	303.359	0.101	0	40	DCAB	
Cn1cnc(CN2C[C@@H](O)[C@H](Oc3cccc(C(=O)O)c3)C2)c1	257226664	FLPOUEIDSCPFLN-HUUCEWRRSA-N	317.345	0.742	0	40	DCAB	
Cc1ncccc1C(=O)N(C)[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O	257260378	LCPGPYWAVBRUMS-BZUAXINKSA-N	319.405	0.686	0	40	DCAB	
CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@]1(CN)C(=O)O	252515277	ICSKYLWBWXKUCE-UMNHJUIQSA-N	303.767	0.880	0	40	DCAB	
COCC(=O)NC[C@@H]1CCC2(CN(C(=O)[C@H]3C[C@@H]3C)C2)OC1	575403283	HMUUCIUTTJRXSP-AVGNSLFASA-N	310.394	0.413	0	40	DCAB	
CCc1nc(C)c(CN2CCO[C@@](COC)(CC(=O)NC)C2)[nH]1	585278858	WBGANDVYFAXZBA-INIZCTEOSA-N	324.425	0.634	0	40	DCAB	
CN(C)CCC(=O)N1C[C@H]2OC[C@@H](CN3CCCC3=O)[C@H]2C1	585094083	NQZUUDRDKFKREP-MGPQQGTHSA-N	309.410	0.034	0	40	DCAB	
CCCCCCc1cn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	5767794	DZGIFYLUHQAETO-AVGNSLFASA-N	312.366	0.300	0	40	DCAB	
CCOC(=O)/C(C(=N)NN)=C1\NN=C(c2ccc(OC)cc2)O1	5672483	SYDUWBJSWKIZQQ-JLHYYAGUSA-N	319.321	0.192	0	40	DCAB	
COC(=O)/C=c1/sc2n(c1=O)CCCc1ccccc1N=2	18044717	ZEGDIYGXRRLFHW-LVPQYRJFSA-N	302.355	0.761	0	40	DCAB	
O=C(c1cnn(-c2ccccc2)n1)N1CC[C@H](n2ccnn2)C1	206929842	PCHRCOVRRTYEDJ-ZDUSSCGKSA-N	309.333	0.946	0	40	DCAB	
CCOCCn1c(=O)c2c(OCC)c(C)cnc2n(C)c1=O	9571643	HPJHEPAGWJSHLV-UHFFFAOYSA-N	307.350	0.839	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1C(N)=O	991136	FEHKHSJOXCVTHS-QWRGUYRKSA-N	312.391	0.892	0	40	DCAB	
COc1cncc(N2CCC[C@H](NS(=O)(=O)C3CC3)C2)n1	1889109970	DVVDWNWABNHHQK-JTQLQIEISA-N	312.395	0.536	0	40	DCAB	
CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)Cc1c[nH]c2ccccc12	1848352421	YJYYEDUJMXJYJY-HIFRSBDPSA-N	314.389	0.503	0	40	DCAB	
CN1CCCC[C@]2(CN(C(=O)c3cnccn3)CCO2)C1=O	2037985176	ZVQMETJYMWMAMN-HNNXBMFYSA-N	304.350	0.330	0	40	DCAB	
CCN1CCO[C@H]2CN(C(=O)c3cc(OC)no3)CC[C@H]2C1	1565553107	KUWKBYKSKLHHOY-AAEUAGOBSA-N	309.366	0.866	0	40	DCAB	
CC[C@@H]1C(=O)N=C(SCC(=O)NCc2ccco2)NC1=O	33334	DTKUWIAUENPXJE-UHFFFAOYSA-N	309.347	0.668	0	40	DCAB	
O=C(c1cnc2ccccc2n1)N1CC(Nc2cccnn2)C1	585148940	LZANEYHCCLNWNO-UHFFFAOYSA-N	306.329	1.356	0	40	DCAB	
CN(CC(=O)N1CCC[C@@H](C(F)(F)F)C1)S(C)(=O)=O	40505175	GTKOCKZHPODDOQ-MRVPVSSYSA-N	302.318	0.679	0	40	DCAB	
CC[C@H]1CN(C(=O)[C@H](CC(C)C)NS(C)(=O)=O)CCO1	40512934	XBVZUGOCFSLXMD-RYUDHWBXSA-N	306.428	0.588	0	40	DCAB	
CCN(CC(=O)NC)C(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2)C1	40539441	IETQWFIYABLBHX-CYBMUJFWSA-N	317.389	0.942	0	40	DCAB	
O=C1NCCCC[C@@H]1NS(=O)(=O)c1cc(F)cc(F)c1	40527178	FBBBOOWDZVBNDN-NSHDSACASA-N	304.318	0.912	0	40	DCAB	
COc1ccc(Nc2nc(NN)nc(N3CCOCC3)n2)cc1	187179	WACYHLZUXSVDCR-UHFFFAOYSA-N	317.353	0.746	0	40	DCAB	
O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1C[C@@H](O)CN1	40834022	BWQZDPCKHIRQEQ-MWLCHTKSSA-N	304.268	0.924	0	40	DCAB	
CCCNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(OC)cc1	6398280	HATHCKNDQNDMEN-SNVBAGLBSA-N	300.380	0.888	0	40	DCAB	
O=C1C[C@H](n2nnn(-c3ccc(O)cc3)c2=S)[C@H]2CO[C@H]1O2	103003121	FIGBNIDZYHAHEP-WCQGTBRESA-N	320.330	0.759	0	40	DCAB	
CC(C)C[C@H](NS(C)(=O)=O)C(=O)N(C)Cc1cnn(C)c1	41997277	XEULOZGMXCIGRY-LBPRGKRZSA-N	316.427	0.342	0	40	DCAB	
O=C(NCCCn1nc2n(c1=O)CCCC2)Nc1ccccn1	47160638	SZRCGHYOMUZSHU-UHFFFAOYSA-N	316.365	0.988	0	40	DCAB	
CC(C)(C)NC(=O)NC(=O)CN1CCN(C(=O)C2CC2)CC1	24593068	YYUSRKXCMPSFFT-UHFFFAOYSA-N	310.398	0.165	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2CCN(CCC(N)=O)CC2)s1	24949881	KNTPDBXXEIXEMZ-UHFFFAOYSA-N	317.436	0.238	0	40	DCAB	
Cc1cnn(C[C@@H]2CCCN2[C@H](C)C(=O)N2CCOCC2)c1	106868921	ZSLQSKYYBBSIEQ-CABCVRRESA-N	306.410	0.903	0	40	DCAB	
Cc1ccc2c(c1)NN=C(C(=O)N1CCOCC1)S2(=O)=O	62592027	ASCQVHJOZPZJCS-UHFFFAOYSA-N	309.347	0.367	0	40	DCAB	
Cc1csc([C@H]2CN(CCCN3C(=O)CNC3=O)CCO2)n1	65531115	ILIJWXLQEQQKFI-LLVKDONJSA-N	324.406	0.767	0	40	DCAB	
CC[C@@H](Oc1ccccc1)C(=O)N1CCCN(CC(N)=O)CC1	71829410	CHEPKUUOYVQDCI-OAHLLOKOSA-N	319.405	0.864	0	40	DCAB	
C[C@H](NS(C)(=O)=O)C(=O)N1CCC[C@H](c2ccn[nH]2)C1	72313340	XFFRJBWLQGUSNV-UWVGGRQHSA-N	300.384	0.053	0	40	DCAB	
CC(=O)N1CCC(NC(=O)[C@@H]2Cc3ccccc3CN2)CC1	95949712	GGAAREXFPGDILJ-INIZCTEOSA-N	301.390	0.828	0	40	DCAB	
Cc1ccc(C(=O)NC[C@@H](O)COc2cccc(F)c2)c(=O)[nH]1	75121022	VCZYTZVBXBVBLC-GFCCVEGCSA-N	320.320	0.992	0	40	DCAB	
NS(=O)(=O)CCN1CCN(c2cc(F)ccc2F)CC1	89769650	DBURFOSDZISSEQ-UHFFFAOYSA-N	305.350	0.375	0	40	DCAB	
C[C@H](OC(=O)CN(C)c1ncccn1)C(=O)NC1CCCC1	23173928	VWORCUVJBSPOHB-NSHDSACASA-N	306.366	0.903	0	40	DCAB	
CN1CCN(CCCNC(=O)C(=O)Nc2ccc(O)cc2)CC1	31809021	SYEMDVWQYWOKQY-UHFFFAOYSA-N	320.393	0.084	0	40	DCAB	
O=C(O)[C@@H](CO)NCc1cnc(NCc2ccccc2)nc1	218765827	LVQHWUSPIMLQFP-CYBMUJFWSA-N	302.334	0.624	0	40	DCAB	
O=C(Cn1nc2c(cc1=O)CCCC2)NCCc1ccncc1	79501984	VYGXKOMKGOCRAK-UHFFFAOYSA-N	312.373	0.876	0	40	DCAB	
CCS(=O)(=O)N1CC[C@]2(CC(=O)N(c3cncnc3)C2)C1	96077951	BJPVMLRSJHPIQU-ZDUSSCGKSA-N	310.379	0.255	0	40	DCAB	
CNC(=O)N1C[C@H]2O[C@H](C[C@H]2C(=O)NCc2ccccc2)C1	96253457	PPEWMFKGPAGQOC-MGPQQGTHSA-N	303.362	0.732	0	40	DCAB	
CNC(=O)CN1CCOC[C@@]2(CCCN(Cc3ccco3)C2)C1	96049476	BAOLKOVXRYHATH-QGZVFWFLSA-N	321.421	0.940	0	40	DCAB	
Cn1cnc2c1[C@@H](C(=O)N1CCC1)CN(c1ncc(F)cn1)C2	248055785	SMZDVUYUSISCDH-NSHDSACASA-N	316.340	0.685	0	40	DCAB	
COc1cc2nc(CN3CCNCC3)nc(O)c2cc1OC	253613341	NVGAZYFGVMEVFC-UHFFFAOYSA-N	304.350	0.758	0	40	DCAB	
CS(=O)(=O)c1cn[nH]c1C[C@@H]1CCCN(S(C)(=O)=O)C1	257330571	XOYKGCJXIMXNQS-VIFPVBQESA-N	321.424	0.027	0	40	DCAB	
CN[C@@H]1CO[C@@H]2CCN(C(=O)c3cnn(C)c3)C[C@@H]2C[C@@]1(C)O	257207247	BGZLFNXDSCDDRQ-ADSMDIBLSA-N	322.409	0.010	0	40	DCAB	
Cc1nccc([C@@H]2CN(C(=O)CCCn3cncn3)CCO2)n1	257243802	IIQDQYOSQCOSRV-AWEZNQCLSA-N	316.365	0.757	0	40	DCAB	
Cc1cc(N)cc([C@@H]2CN(S(=O)(=O)N(C)C)CCO2)n1	257272041	NAVYWURETKGKFM-LBPRGKRZSA-N	300.384	0.152	0	40	DCAB	
O=C(N[C@@H]1CCN(c2ccc3nncn3n2)C1)c1cccnc1	390829716	GBOHGAOTYBUEGR-GFCCVEGCSA-N	309.333	0.528	0	40	DCAB	
CN(C)C/C=C/C(=O)N[C@@H]1CCC[C@@H](Oc2cccnc2)[C@@H]1O	585288868	BDBHDUVYABCMDK-HSOWXULUSA-N	319.405	0.976	0	40	DCAB	
Cc1cc(N2CCN(CC(=O)N3CCCC3)CC2)nc(N)n1	43533209	VSZYMROEZPBTPM-UHFFFAOYSA-N	304.398	0.112	0	40	DCAB	
O[C@H](CN1CCOCC1)CN1CCCC[C@@H]1Cn1cccn1	69950190	VKGPXTOMZOFCAG-HZPDHXFCSA-N	308.426	0.431	0	40	DCAB	
CN(C)C[C@H]1CN(CC(=O)N(C)Cc2cccs2)CCO1	70018160	ULZILCOLACZBRK-ZDUSSCGKSA-N	311.451	0.969	0	40	DCAB	
CC(C)NC(=O)[C@@H](C)N1CCN(c2ncccc2C#N)CC1	73108483	LBQMJQQXIITHSN-CYBMUJFWSA-N	301.394	0.988	0	40	DCAB	
Cc1c(CN2CCO[C@H](C(=O)NC3CCCC3)C2)cnn1C	19747837	JGQDFWGPUSVWCT-HNNXBMFYSA-N	306.410	0.988	0	40	DCAB	
Cc1ncsc1C(=O)NCCOCCN1C(=O)CCC1=O	575605965	FGMUXUNUGGUKEB-UHFFFAOYSA-N	311.363	0.347	0	40	DCAB	
CCN(CC(=O)N[C@]1(C)CCS(=O)(=O)C1)Cc1ccco1	30274959	IODHJFICUJGFTG-CQSZACIVSA-N	314.407	0.795	0	40	DCAB	
CC(=O)Nc1cccc(NC(=O)Cn2ccc(=O)[nH]c2=O)c1C	40493882	YQBOAGDMVSJGRK-UHFFFAOYSA-N	316.317	0.442	0	40	DCAB	
C[C@@H](C(=O)N1CCN(Cc2cccnc2)CC1)n1cncn1	45888862	FOMRVXCWRIWZGJ-ZDUSSCGKSA-N	300.366	0.579	0	40	DCAB	
CSCc1ccc(C(=O)NCCNS(C)(=O)=O)cc1	29679524	BEOUZMIYSKRHCQ-UHFFFAOYSA-N	302.421	0.829	0	40	DCAB	
COc1ccc(CC[C@]2(C(OC)OC)NC(=O)NC2=O)cc1	1690534	WSYBTQRLXOZXRB-HNNXBMFYSA-N	308.334	0.825	0	40	DCAB	
CC(C)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1	32578960	WGKGQMQBHAGKHJ-UHFFFAOYSA-N	310.379	0.938	0	40	DCAB	
CCn1c(=O)c2ccccc2n(CC(=O)N2CCOCC2)c1=O	4999914	JLINLXSOJVUVAW-UHFFFAOYSA-N	317.345	0.042	0	40	DCAB	
CC(=O)c1cccc(NC(=O)CCn2ccc(=O)[nH]c2=O)c1	11905156	BXFOTQWIDSDYEK-UHFFFAOYSA-N	301.302	0.768	0	40	DCAB	
Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1-c1ccc(O)cc1	12549620	KBOHORWBHDRPQC-UHFFFAOYSA-N	311.301	0.679	0	40	DCAB	biogenic
Cn1ncc2c(=O)n(C[C@H](O)COc3ccccc3)cnc21	42757720	HMSMCMHQXWFCEI-NSHDSACASA-N	300.318	0.570	0	40	DCAB	
COc1ccc(-n2ccc(C(=O)N3CC[C@H](C(N)=O)C3)n2)cc1	55285805	MZEVEDVQDXCFOB-NSHDSACASA-N	314.345	0.828	0	40	DCAB	
CC(=O)N(C)C1CCN(S(=O)(=O)N2CCC[C@@H](C)C2)CC1	58061092	XAFGTEYZSMYNQK-GFCCVEGCSA-N	317.455	0.906	0	40	DCAB	
NC(=O)[C@H]1CCCCN1CCCc1nnnn1-c1ccccc1	58131227	CBMBEUBOLYICQT-CQSZACIVSA-N	314.393	0.935	0	40	DCAB	
CN1CCO[C@H](CNC(=O)COc2ccc(F)cc2F)C1	58295288	DGCKIKZKDIGNCC-LLVKDONJSA-N	300.305	0.790	0	40	DCAB	
CC(C)[C@@H](C(=O)N[C@@H](C)C(=O)O)n1nnc2ccccc2c1=O	2199786	VVOFXJZMSNYBFE-CABZTGNLSA-N	318.333	0.578	0	40	DCAB	
COCCCNC(=O)Cc1c(C)nc(-c2ccccn2)[nH]c1=O	48312629	ONCIPCJOXROHJI-UHFFFAOYSA-N	316.361	0.836	0	40	DCAB	
CN(CC(=O)N[C@H]1CCS(=O)(=O)C1)Cc1cccc(F)c1	12929167	DUQOESVZIQNNGX-ZDUSSCGKSA-N	314.382	0.561	0	40	DCAB	
CCN1CCC[C@H]1CNC(=O)C(=O)Nc1n[nH]c2ncccc12	49550332	YQLUOSBHXBVXBQ-JTQLQIEISA-N	316.365	0.497	0	40	DCAB	
Cn1c(=O)c2c(nc3n2CC(=O)N3c2ccccc2)n(C)c1=O	6161101	RZWINIADAXNUDH-UHFFFAOYSA-N	311.301	0.112	0	40	DCAB	
NC(=O)c1ccccc1OCC(=O)NC(=O)NCc1ccco1	4341282	KQZAFNFTNWTYQG-UHFFFAOYSA-N	317.301	0.783	0	40	DCAB	
CN(C)S(=O)(=O)N1CCN(C(=O)CCc2ccco2)CC1	25209107	DVQYNVWWERJFQG-UHFFFAOYSA-N	315.395	0.163	0	40	DCAB	
COC(=O)C[C@@H](NS(C)(=O)=O)c1ccc2c(c1)OCO2	5879466	QQPJDMQGOXBYSP-SECBINFHSA-N	301.320	0.569	0	40	DCAB	
O=C(CN1CSCC1=O)NC[C@@]1(O)CCCc2ccccc21	66931552	AZGJEGWBXPGSIH-INIZCTEOSA-N	320.414	0.860	0	40	DCAB	
CCNC(=O)CN1CCCN(C(=O)c2cccnc2OC)CC1	60093111	SQLUERKGTTZYIA-UHFFFAOYSA-N	320.393	0.374	0	40	DCAB	
Cc1ccc(CN2C[C@@H](C(=O)N3CC(CO)C3)CC2=O)cc1	96012155	SSQUEEBXPYYMNV-HNNXBMFYSA-N	302.374	0.794	0	40	DCAB	
Cc1c(CC(=O)NN2CCOCC2)c(=O)oc2cc(O)ccc12	9421051	HWECOSAAZWLDEK-UHFFFAOYSA-N	318.329	0.713	0	40	DCAB	
C[C@@H](O)CN1CCN(C[C@H](O)c2ccc(F)cc2F)CC1	71877157	ZVPQBHUFLXQWOG-ABAIWWIYSA-N	300.349	0.997	0	40	DCAB	
NC(=O)CN(C(=O)Cn1c(=O)[nH]c2ccccc21)C1CCCC1	71821149	PAJXWMXLMJNWPB-UHFFFAOYSA-N	316.361	0.586	0	40	DCAB	
CC(=O)N1CCN([C@H]2CN(CCn3cccn3)C[C@H]2C)CC1	89937284	RXWLVHSKOMDYBK-ZBFHGGJFSA-N	305.426	0.368	0	40	DCAB	
Cn1cc(N2CC[C@@H](N[C@H](CO)c3ccccc3)C2=O)cn1	97081908	MUKGMNKPBMBGKP-HUUCEWRRSA-N	300.362	0.849	0	40	DCAB	
Cn1cc(Br)cc1C(=O)N1CCOC[C@@H]1C(=O)O	88374641	QKNGSSFIOYRJIG-SECBINFHSA-N	317.139	0.713	0	40	DCAB	
COC[C@H](O)CN(C)C(=O)NCCc1ccc2c(c1)OCO2	89340099	HKIMZDPUVHFETG-GFCCVEGCSA-N	310.350	0.607	0	40	DCAB	
NC(=O)c1ccc(S(=O)(=O)N2CC[C@@H](CC(=O)O)C2)cc1	89712910	DBXPYPLWSHQNFU-VIFPVBQESA-N	312.347	0.271	0	40	DCAB	
CCO[C@@H]1C[C@@H](NC(=O)c2cnc(C)nc2N)C12CCOCC2	548114696	HNFMRBZLFDEBGG-CHWSQXEVSA-N	320.393	1.071	0	40	DCAB	
O=C1NC(=O)[C@]2(CCN(c3nccc(C(F)(F)F)n3)C2)N1	605697392	GINCAMCPMADQIJ-SNVBAGLBSA-N	301.228	0.284	0	40	DCAB	
Cc1cnc(C)c(N2CCC(N3CCS(=O)(=O)CC3)CC2)n1	225602661	IBOMSBUFANYXHI-UHFFFAOYSA-N	324.450	0.793	0	40	DCAB	
COCCN1C(=O)C[C@@H]2[C@H]1CCN2C(=O)COc1ccccc1	96245778	RFIBDQXDWPTULG-HUUCEWRRSA-N	318.373	0.914	0	40	DCAB	
COCCO[C@H]1C[C@H](CO)CN(C(=O)c2c[nH]cc(C)c2=O)C1	334103831	PIUMGEFVIHIRII-STQMWFEESA-N	324.377	0.169	0	40	DCAB	
O=C(CO)N1CC[C@@H](F)[C@]2(CCN(C(=O)c3ccco3)C2)C1	96078737	QJKBGQVEWVAFKG-IUODEOHRSA-N	310.325	0.675	0	40	DCAB	
CN1C(=O)[C@H](c2cccnc2)CC12CCN(S(C)(=O)=O)CC2	96199505	HUZDWYKGYKNCPO-ZDUSSCGKSA-N	323.418	0.822	0	40	DCAB	
CNc1nccnc1[C@H]1CN(C(=O)Cn2ccnc2)CCO1	257237162	HFKFNIWOTWVBQV-LLVKDONJSA-N	302.338	0.315	0	40	DCAB	
Cc1nn(C)cc1S(=O)(=O)N1CCOC[C@H]1c1ccn[nH]1	257247455	IZCKPRZFDPLWFK-NSHDSACASA-N	311.367	0.214	0	40	DCAB	
CC(=O)NC[C@]1(O)CCN(C(=O)CCc2ccccc2)C[C@H]1O	257338455	YXMHEDHZTLLECF-NVXWUHKLSA-N	320.389	0.080	0	40	DCAB	
Cc1ccncc1CN1C[C@@H](O)[C@H](NC(=O)c2c[nH]cn2)C1	257272163	NBHGZAMNZVCFIZ-ZIAGYGMSSA-N	301.350	0.088	0	40	DCAB	
O=C(Cc1cnc[nH]1)N1CC[C@@](O)(COc2ccccc2)C1	585276502	KJCDVNZWNSMNSO-INIZCTEOSA-N	301.346	0.995	0	40	DCAB	
Cc1cc(C)cc(C[C@H](C)NC(=O)CN2CCNC(=O)C2)c1	585140902	MIBHMYYDNDILCV-AWEZNQCLSA-N	303.406	0.782	0	40	DCAB	
Cc1ccc(CN(C(=O)CN2CCNC(=O)C2)C2CC2)cc1	51379840	WHDRHJMHXFJIHK-UHFFFAOYSA-N	301.390	0.918	0	40	DCAB	
CC(C)C(=O)NCCn1nc([C@H]2CCNC2)c2nccnc21	19086197	UVUZIBATMYBCRO-NSHDSACASA-N	302.382	0.675	0	40	DCAB	
CCN1CCN(C(=O)N[C@H](C(=O)O)c2ccccc2)C(=O)C1=O	4977719	JQEHQELQPPKXRR-NSHDSACASA-N	319.317	0.213	0	40	DCAB	in-vitro
Cc1nc(CN2C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3C2)no1	1888849908	KCDZOFSJKFEMBM-BETUJISGSA-N	312.329	0.999	0	40	DCAB	
O=C([C@@H]1CN(CCOc2ccccc2)CCO1)N1CCOCC1	1889128402	AZEBDJVRNVACAM-INIZCTEOSA-N	320.389	0.625	0	40	DCAB	
CC1CCN(C(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)CC1	13116791	FHKSCSVONFGGPH-UHFFFAOYSA-N	307.379	0.997	0	40	DCAB	
Cn1cc(-c2nccnc2CNC(=O)c2cccn(C)c2=O)cn1	575620451	SSSGTVIBJUATHP-UHFFFAOYSA-N	324.344	0.506	0	40	DCAB	
CS(=O)(=O)NC(=O)CCCc1nc2ccccc2c(=O)[nH]1	40544086	PEJAOKRWHXTWJU-UHFFFAOYSA-N	309.347	0.322	0	40	DCAB	
C[C@H](NC(=O)CCn1cncn1)c1ccc2c(c1)NC(=O)CO2	46385643	AKVRLFCHLYZPQP-JTQLQIEISA-N	315.333	0.877	0	40	DCAB	
CNC(=O)CN1CCC(NC(=O)c2sc(C)nc2C)CC1	46448859	VHSMCZOMFBBOAF-UHFFFAOYSA-N	310.423	0.700	0	40	DCAB	
Cc1cc(N2CCN(c3ncnc4c3cnn4C)CC2)ncn1	110126565	WKCQVGVJARVNHM-UHFFFAOYSA-N	310.365	0.788	0	40	DCAB	
Cc1cc(=O)[nH]c(NC(=N)N2CCN(c3ccccn3)CC2)n1	9926743	QUOBOBIVRSJXJK-UHFFFAOYSA-N	313.365	0.642	0	40	DCAB	
COC(=O)[C@H](C)NC(=O)Nc1ccc(S(N)(=O)=O)cc1	539232	RBSRDGWPDLUTGN-ZETCQYMHSA-N	301.324	0.017	0	40	DCAB	
Cn1nc(C(=O)NCc2cccc(Cn3ccnc3)c2)ccc1=O	24747339	YECMYUKDJZSFSG-UHFFFAOYSA-N	323.356	0.955	0	40	DCAB	
COCCN1CC2(CCN(C(=O)CSC)CC2)CC1=O	108529743	GZMCOATWNLCVMM-UHFFFAOYSA-N	300.424	0.837	0	40	DCAB	
CC(C)c1nn(C)c(N2CCOCC2)c1CN[C@@H](C)C(N)=O	58412675	DAWJTKACCUHVQH-NSHDSACASA-N	309.414	0.344	0	40	DCAB	
C[C@@H](CNC(=O)NCc1cccnc1N(C)C)N1CCOCC1	48251504	CFVSTVOZSZIOLP-ZDUSSCGKSA-N	321.425	0.668	0	40	DCAB	
Cc1nc(S)sc1CC(=O)N[C@H]1CCS(=O)(=O)C1	48390014	CUPPCKZSEOYOSE-ZETCQYMHSA-N	306.434	0.586	0	40	DCAB	
CCN(CC)C(=O)C1CCN(c2ccc3nnnn3n2)CC1	12933503	VZIBDCQHZLEFCI-UHFFFAOYSA-N	303.370	0.604	0	40	DCAB	
CCc1ccc(CN2CCN(c3cc(=O)[nH]c(N)n3)CC2)nc1	65421582	DCIUVNPRWYUVQN-UHFFFAOYSA-N	314.393	0.632	0	40	DCAB	
C[C@H](OCC1CC1)C(=O)N1CCC(N2CCC[C@@H]2C(N)=O)CC1	69569774	YSXFTRFPJOTKNH-SWLSCSKDSA-N	323.437	0.742	0	40	DCAB	
O=C(/C=c1\sc2n(c1=O)CCN=2)Nc1ccc(Cl)cc1	14010925	VBYQHYYHVAAOPU-YFHOEESVSA-N	307.762	0.616	0	40	DCAB	
CC(=O)NCC(=O)NCC(=O)N[C@H](C)Cc1ccc(C)cc1C	66444052	YCFQFKYEGLYZEA-CYBMUJFWSA-N	319.405	0.603	0	40	DCAB	
COCCN([C@@H](C)C(N)=O)S(=O)(=O)c1cc(C)cc(F)c1	80740909	PBELZJFWPVDBBP-JTQLQIEISA-N	318.370	0.645	0	40	DCAB	
CC(C)(C)OC(=O)NCCCC[C@@H]1NC2(CNC1=O)COC2	306145836	RWMGVXZIYIYQDE-NSHDSACASA-N	313.398	0.538	0	40	DCAB	
CNS(=O)(=O)CC(=O)N1CC[C@H](c2ccccc2F)C1	83608148	JRSRDAOEJRBELZ-JTQLQIEISA-N	300.355	0.691	0	40	DCAB	
CC(C)(C)OC(=O)N1CCN(C(=O)c2nccnc2N)CC1	23458580	ICHFWZWANVKTGF-UHFFFAOYSA-N	307.354	0.752	0	40	DCAB	
Cc1c([C@H]2OCC[C@@H]2NC(=O)NC[C@@H]2CCCN2C)cnn1C	548012695	ZPGHGBDBCKBZEI-AEGPPILISA-N	321.425	0.952	0	40	DCAB	
Cc1c[nH]nc1[C@@H]1CCN(S(=O)(=O)N2CCOCC2)C1	72385314	HMHFAPBKSNDIQZ-LLVKDONJSA-N	300.384	0.084	0	40	DCAB	
C[C@@H](CO)NC(=O)C(=O)Nc1c(F)c(F)c(F)c(F)c1F	41379677	VAEZYXGTARCMAC-VKHMYHEASA-N	312.194	0.818	0	40	DCAB	
CS(=O)(=O)N[C@H]1CCN([C@H](C(=O)O)c2ccccc2F)C1	563284134	RFBPUZXWVMBFOD-CABZTGNLSA-N	316.354	0.575	0	40	DCAB	
Cc1ccc(CNC(=O)[C@H]2CCc3cncn3C2)c(=O)n1C	563888757	KLCZXNNQFSQISS-ZDUSSCGKSA-N	300.362	0.769	0	40	DCAB	
CN(C(=O)[C@H]1CCCN(S(=O)(=O)N(C)C)C1)C1CCCC1	44948636	DUBAANHUVJIPMK-LBPRGKRZSA-N	317.455	0.906	0	40	DCAB	
O=C(c1ccnnc1)N1C[C@@H]2COC[C@]2(COCC2CC2)C1	96108723	VCKIDHCITONMQB-GDBMZVCRSA-N	303.362	0.992	0	40	DCAB	
Cn1cc(N2CC[C@]3(CCN(C(=O)[C@H]4CCOC4)C3)C2=O)cn1	96159586	PFBGHUCAZBLPME-LRDDRELGSA-N	318.377	0.412	0	40	DCAB	
O=C(c1cncnc1)N1C[C@@H](O)[C@H](Oc2cccc(F)c2)C1	257292771	QMXHOQQNEUFJJE-ZIAGYGMSSA-N	303.293	0.880	0	40	DCAB	
Cc1cnc(C(=O)N[C@@H]2CCN(c3ccc4nncn4n3)C2)cn1	390831818	VFPLCNVMWGEWFF-LLVKDONJSA-N	324.348	0.231	0	40	DCAB	
CC(=O)COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)COc1ccccc1	75145631	WUDOCHJACHQKPS-OCCSQVGLSA-N	321.329	0.159	0	40	DCAB	
Cn1cccc1C(=O)NC(=O)Cn1cc(Br)cn1	77956136	GPIWCLQWMGQNDL-UHFFFAOYSA-N	311.139	0.941	0	40	DCAB	
COC(=O)[C@@H]1CS[C@@H](CC(=O)Nc2ccccc2)C(=O)N1	5031796	HPOZRNFHYXHELK-QWRGUYRKSA-N	308.359	0.788	0	40	DCAB	
CC1(C)O[C@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](O)[C@H](O)[C@H]2O1	5295877	HEIRVZOWRJGLTR-XOBFJNJYSA-N	324.329	0.442	0	40	DCAB	
C[C@H]1NC(=S)N(C[C@@H]2CN(Cc3ccccc3)CCO2)C1=O	12924530	VLAOUUISLNZGAM-OCCSQVGLSA-N	319.430	0.993	0	40	DCAB	
CN(C)c1ccc(N2CCN(c3ncc(F)cn3)CC2)nn1	1888842674	ODZLBCDNILOYQU-UHFFFAOYSA-N	303.345	0.798	0	40	DCAB	
CC(C)N1C[C@]2(COCC1=O)CN(C(=O)c1ccon1)CCO2	2037983615	AITXRPRUGMEVRQ-HNNXBMFYSA-N	323.349	0.153	0	40	DCAB	
Cc1cccc(OCC(=O)N2CC(CN3C(=O)CCC3=O)C2)c1	1565519928	VGLWQXSZGDADEP-UHFFFAOYSA-N	316.357	0.981	0	40	DCAB	
COc1ncnc2c1CCN(C(=O)c1cccn(C)c1=O)CC2	1565548065	QKPFPGBVPOBQFE-UHFFFAOYSA-N	314.345	0.425	0	40	DCAB	
O=C(CCn1ccc(=O)[nH]c1=O)NCc1nc2ccccc2[nH]1	11905137	NNTQCOBIIDSTCR-UHFFFAOYSA-N	313.317	0.119	0	40	DCAB	
O=C(NCCN1C(=O)COC1=O)Nc1ccc2c(c1)OCCO2	575616718	OBPOEQCWFSGNKX-UHFFFAOYSA-N	321.289	0.558	0	40	DCAB	
CCCn1[nH]cc/c1=N\C(=O)CN1CCC[C@H]1Cn1cncn1	100929193	JTSQZMZFSMNKBR-AZDDOORDSA-N	317.397	0.410	0	40	DCAB	
COc1ccc(/C=c2/sc3nc(=O)cnn3c2=O)cc1OC	137788	LNQHACSAMXFCPP-IZZDOVSWSA-N	317.326	0.076	0	40	DCAB	
CC(C)NC(=O)N[C@H]1CCN2C(=O)c3ccccc3NC(=O)[C@H]12	8296591	QEYFLDWCOKVXNM-STQMWFEESA-N	316.361	0.929	0	40	DCAB	biogenic,in-vitro
O=C1C[C@H](c2ccccc2)N(CC(=O)N2CCNC2=O)CCN1	52834497	RRXWILSGKRXUDY-CYBMUJFWSA-N	316.361	0.101	0	40	DCAB	
NC(=O)[C@@H]1CCN(C(=O)CCc2nc3ccccc3c(=O)[nH]2)C1	53891004	USPMDIMLXJZNMN-SNVBAGLBSA-N	314.345	0.190	0	40	DCAB	
O=C(C[C@H]1NC(=O)NC1=O)N[C@@H]1CCSc2ccccc21	42814293	GMHJZZNWPVUCGZ-NXEZZACHSA-N	305.359	0.938	0	40	DCAB	
OCCN1CCN(C(=S)NCc2ccc3c(c2)OCO3)CC1	25392757	DWAFZNBFTBUXMJ-UHFFFAOYSA-N	323.418	0.400	0	40	DCAB	
COc1ccc(CC(=O)NC[C@H]2CCS(=O)(=O)C2)cc1F	44720246	AGOPIRYCBUFGJL-LLVKDONJSA-N	315.366	0.928	0	40	DCAB	
Cc1ccc(S(=O)(=O)CC(=O)N[C@H]2CCCCNC2=O)cc1	44947284	LNGUAYVFGFGTQQ-ZDUSSCGKSA-N	324.402	0.554	0	40	DCAB	
CC(C)NC(=O)[C@@H]1CN(Cc2cnn(C)c2)Cc2ncn(C)c21	306123392	ALYWXEWIZZHSCO-CYBMUJFWSA-N	316.409	0.778	0	40	DCAB	
O=C(CN1CCN(C(=O)NC(C2CC2)C2CC2)CC1)NC1CC1	45438615	AVWLGVLDKFCOPE-UHFFFAOYSA-N	320.437	0.781	0	40	DCAB	
C[C@H](CO)NC(=O)C(=O)Nc1cc2c(cc1Cl)OCCO2	69383145	HSYIRJLKAJQITA-SSDOTTSWSA-N	314.725	0.547	0	40	DCAB	
C[C@@H](Sc1nc2ccccc2c(=O)n1CCCO)C(N)=O	5040378	YLPGMJZNKCXGOW-SECBINFHSA-N	307.375	0.745	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2CCCN(CC(N)=O)CC2)cc1	14125452	ZQTSHHAANATDFG-UHFFFAOYSA-N	311.407	0.177	0	40	DCAB	
CCN(CCO)C[C@@H](O)COCc1ccc(OC)c(OC)c1	6605258	FYGXAEXGQKRFQJ-CQSZACIVSA-N	313.394	0.896	0	40	DCAB	
CN(C)CCCNC[C@@H](O)COCc1ccc2c(c1)OCO2	6839736	GRPJYHXULRUHIY-CQSZACIVSA-N	310.394	0.834	0	40	DCAB	
Cc1cccn2c(CC(=O)N3CC[C@](O)(CN(C)C)C3)cnc12	72145665	PAHKGBCVRNQRIM-KRWDZBQOSA-N	316.405	0.710	0	40	DCAB	
CCc1nc(CC(=O)N2CCCN(CC(N)=O)CC2)cs1	71829252	XSWRRPOHUARNQO-UHFFFAOYSA-N	310.423	0.268	0	40	DCAB	
O=C1NC(=O)[C@H](CC(=O)N2CCO[C@@H](c3ccccc3)C2)N1	97603276	QAYVVOFXGGKFCE-NWDGAFQWSA-N	303.318	0.185	0	40	DCAB	
Cc1cc(OCC(=O)N2C[C@H](C)[C@H](N3CCOCC3)C2)no1	76053939	QBFQAGYRNUJDKE-WCQYABFASA-N	309.366	0.541	0	40	DCAB	
Cc1nc(CN(C)[C@@H]2CCN(C[C@H](O)Cn3cccn3)C2)no1	76047286	NYERKXUJCINVLX-KGLIPLIRSA-N	320.397	0.142	0	40	DCAB	
CCO[C@H]1C[C@H](N2CCN(C(=O)C(=O)NC3CC3)CC2)C1(C)C	95457045	PBBMIRPCSWACDX-KBPBESRZSA-N	323.437	0.613	0	40	DCAB	
O=C1NC(=O)[C@H](CC(=O)N2CCCN(c3ccccc3)CC2)N1	97915096	PLRILMYLVSAXGE-ZDUSSCGKSA-N	316.361	0.323	0	40	DCAB	
O=c1c2sccc2nc2n1[C@@H]1CS(=O)(=O)C[C@H]1S2	98212121	OTKMRDUHEXIDPQ-RNFRBKRXSA-N	300.386	0.902	0	40	DCAB	
COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc2c1OCO2	408591653	JUSBXHMSBGONJA-KRXBUXKQSA-N	320.257	0.401	0	40	DCAB	
CNc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1C(=O)O	217699278	MNKNRMYGBVEYHW-VIFPVBQESA-N	314.363	0.884	0	40	DCAB	
COc1ccc([C@H](CC(=O)NC2CC2)NS(C)(=O)=O)cc1	225954660	GAXZHPKOUOOFGA-ZDUSSCGKSA-N	312.391	0.954	0	40	DCAB	
Cc1cc(N2CC[C@H](N[C@@H]3CCCC[C@@H]3C(N)=O)C2=O)n(C)n1	130899784	QVSQZTHOTZUHHM-XQQFMLRXSA-N	319.409	0.468	0	40	DCAB	
COCC(=O)N[C@@H]1CN(Cc2ccccn2)C[C@@H]2CCCO[C@@H]21	96040642	LXIVTLUTRDMPCJ-LXZKKBNFSA-N	319.405	0.824	0	40	DCAB	
CNC(=O)C1CCN(C(=O)[C@@H](C)N(C)CC(F)(F)F)CC1	330743124	QXKWYURLEYFMHC-SECBINFHSA-N	309.332	0.854	0	40	DCAB	
Cc1c[nH]c([C@@H]2CCCN(C(=O)c3cc(O)nc(O)n3)C2)n1	257326713	WYHOWTBFWJQOFB-SECBINFHSA-N	303.322	0.939	0	40	DCAB	
CNc1nccnc1[C@H]1CN(C(=O)Cn2cc(C)cn2)CCO1	257287300	PPJHLXUPUWOOSD-GFCCVEGCSA-N	316.365	0.623	0	40	DCAB	
Cc1ccnc([C@H]2CN(C(=O)CCn3ccnc3)CCO2)n1	257275693	NQMPHDHRQWIVQN-CYBMUJFWSA-N	301.350	0.972	0	40	DCAB	
CN(C)Cc1cnc([C@@H]2CCN(C(=O)c3cnccn3)C2)[nH]1	257328077	XEAIYQAHSFOMHP-LLVKDONJSA-N	300.366	0.891	0	40	DCAB	
CNC(=O)c1cn[nH]c1[C@@H]1CCN(Cc2cnc(NC)nc2)C1	257228689	FUWGNLSNASVTJH-LLVKDONJSA-N	315.381	0.591	0	40	DCAB	
C[C@@H](O)CN1CCN(C[C@@H](O)c2cc(F)ccc2F)CC1	70036382	NZGGYERQOISOST-IAQYHMDHSA-N	300.349	0.997	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)N2CCC[C@H](C)[C@H]2CN)C[C@@H](C)O1	70177215	ZFNSSXARUWLNLF-WUHRBBMRSA-N	305.444	0.400	0	40	DCAB	
OC[C@@H]1O[C@H](n2nnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O	5049029	XUIJNCCBICNURA-ZDCRXTMVSA-N	320.132	0.350	0	40	DCAB	
COC(=O)c1cccc(NC(=O)CSc2nnc(C)n2N)c1	5580925	FTIPTUNUNMEBJE-UHFFFAOYSA-N	321.362	0.818	0	40	DCAB	
O=C1[C@H]2[C@@H]3C[C@@H]([C@@H](O)[C@H]3O)[C@H]2C(=O)N1c1ccccc1Cl	5584031	HMMPSZDOEBFYEE-BBRXFSAJSA-N	307.733	0.817	0	40	DCAB	
CC[C@]1(C)NC(=O)N(NC(=O)Cc2ccccc2OC)C1=O	12760028	JPCRAMIAUSPFNJ-HNNXBMFYSA-N	305.334	0.989	0	40	DCAB	
C[C@@]1(C(=O)NC2CCCC2)CN(C(=O)c2csnn2)CCO1	19746934	APACTKQSZXIXPO-AWEZNQCLSA-N	324.406	0.828	0	40	DCAB	
Cc1noc(CN2CCC[C@@H](NS(=O)(=O)C3CC3)C2)n1	1889119647	RNRGQWXLBVCMBB-SNVBAGLBSA-N	300.384	0.424	0	40	DCAB	
CN1C[C@]2(CCN(C(=O)CC3CCOCC3)C2)COCC1=O	2037985825	XPQCOJGNRBBHHT-INIZCTEOSA-N	310.394	0.510	0	40	DCAB	
CC(C)C(=O)N[C@@H]1COC2(CCN(C(=O)c3cc[nH]n3)CC2)C1	1565545244	YFOXNNXSJUWNHP-LBPRGKRZSA-N	320.393	0.946	0	40	DCAB	
COCCN1CC2=C(C1=O)[C@@H](c1ccc(O)cc1)NC(=O)N2	8878136	CTSDLDZFRIZACQ-CYBMUJFWSA-N	303.318	0.489	0	40	DCAB	
CNC(=O)c1ccc(S(=O)(=O)NCCc2ccccn2)cc1	29188154	FFRBSNMHOAALBS-UHFFFAOYSA-N	319.386	0.962	0	40	DCAB	
Cc1c(Cl)cccc1NS(=O)(=O)c1c[nH]c(=O)[nH]c1=O	4495770	ZWKHUCHZQKDMFJ-UHFFFAOYSA-N	315.738	0.826	0	40	DCAB	
CCS(=O)(=O)N1CCC(NCc2c(C)nn(C)c2C)CC1	21509371	OCNKMPHFAKIMRR-UHFFFAOYSA-N	314.455	0.941	0	40	DCAB	
COC(=O)C1=NN[C@@]2(C)C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12	545671	CWMNPKVIVXJWIM-YMTOWFKASA-N	321.720	0.720	0	40	DCAB	
N[C@@H](CS[C@H]1CC(=O)N(c2cccc(F)c2)C1=O)C(=O)O	100855999	ZOZJVPXVPDHDOS-UWVGGRQHSA-N	312.322	0.603	0	40	DCAB	
O=C(O)[C@H](CNC(=O)[C@H]1CCS(=O)(=O)C1)c1ccccc1	61608953	MIHJIFGXCSIJIC-NWDGAFQWSA-N	311.359	0.406	0	40	DCAB	
C[C@H](Cn1cccn1)NC(=O)NCCN1C[C@@H](C)O[C@H](C)C1	106625693	DHERFWYMDYXRHB-MGPQQGTHSA-N	309.414	0.680	0	40	DCAB	
Cn1cncc1CN1C[C@H](C(=O)NCC2CC2)[C@H]2OCC[C@H]21	108531386	ARQHGFUXLFBXFD-RRFJBIMHSA-N	304.394	0.536	0	40	DCAB	
CC(C)[C@@H](CNC(=O)NCCc1cnn(C)c1)N1CCOCC1	44967645	NVBRQXDHUFQLNJ-OAHLLOKOSA-N	323.441	0.619	0	40	DCAB	
O=C(NC[C@H]1CCS(=O)(=O)C1)c1ccnc(-n2ccnc2)c1	58379477	KWJSMLGDFNJFDG-LLVKDONJSA-N	320.374	0.432	0	40	DCAB	
CCN(CCCNC[C@@H]1CNc2ccnn2C1)S(C)(=O)=O	58307322	FNOSKSBTITUDFO-GFCCVEGCSA-N	315.443	0.186	0	40	DCAB	
O=C(Cn1cnnn1)N[C@@H](CN1CCCC1=O)c1ccccc1	48252833	JTCVHWIGJCQOOO-ZDUSSCGKSA-N	314.349	0.153	0	40	DCAB	
Cc1cc(S(=O)(=O)N2CCN(CCO)CC2)ccc1Cl	12869823	YMMJZXOKDCDTHI-UHFFFAOYSA-N	318.826	0.947	0	40	DCAB	
CS[C@@H](C)C(=O)Nc1ccc2c(c1)N(S(N)(=O)=O)CC2	69484370	CMRYRTYSCAUQAS-QMMMGPOBSA-N	315.420	0.943	0	40	DCAB	
CC(C)(C)C(=O)COC(=O)Cn1[nH]c(=O)c2ccccc2c1=O	4278348	HSGHBSPPFHYNSZ-UHFFFAOYSA-N	318.329	0.848	0	40	DCAB	
COC(=O)[C@@](C)(COc1ccccc1)NC(=O)[C@H]1CCC(=O)N1	69844205	NTJIKERYFQYLMJ-MLGOLLRUSA-N	320.345	0.392	0	40	DCAB	
Cc1cc(C(=O)NCCN2C(=O)c3ccccc3C2=O)n(C)n1	65410402	VWAREUMJDWOLIA-UHFFFAOYSA-N	312.329	0.755	0	40	DCAB	
CN(C)c1nc(N)nc(COC(=O)c2cc(Cl)cn2C)n1	22003297	TYLGWKMYAPCYGL-UHFFFAOYSA-N	310.745	0.869	0	40	DCAB	
CCS(=O)(=O)NCCN(CCO)[C@H]1CCc2ccccc21	71907830	KBICVXTVYQFIDS-HNNXBMFYSA-N	312.435	0.908	0	40	DCAB	
C[C@@H]1CN(C)CCN1C(=O)Nc1ccc(S(C)(=O)=O)nc1	89938198	INAVXDMRLCAHTD-SNVBAGLBSA-N	312.395	0.653	0	40	DCAB	
Cc1ccc([C@@H]2[C@@H](C(=O)O)CC(=O)N2CCN2CCOCC2)o1	72275687	PMRFGSZHFGWGPE-WFASDCNBSA-N	322.361	0.894	0	40	DCAB	
OC[C@@H]1CCCN1c1cc(NCCNc2cccnn2)ncn1	72276278	VBISPHNKMRLURQ-LBPRGKRZSA-N	315.381	0.752	0	40	DCAB	
COCCO[C@H](C)C(=O)N1C[C@H](C)[C@@H](N2CCOCC2)C1	76053611	SNGMNZRTTCQJLC-MJBXVCDLSA-N	300.399	0.217	0	40	DCAB	
COC(=O)[C@H](NC(=O)Cc1nc2nc(C)cc(C)n2n1)C1CC1	72305435	JWAOIVSFSMRHRI-CYBMUJFWSA-N	317.349	0.351	0	40	DCAB	
NS(=O)(=O)CCNC(=O)[C@H]1C[C@@H]1c1cc(F)ccc1F	72304061	GAAARQCKGILZDT-SCZZXKLOSA-N	304.318	0.473	0	40	DCAB	
Cc1ccc(=O)n(CC(=O)N2CCc3c(ncn3C3CC3)C2)n1	95350234	NVQVQHWROQBASJ-UHFFFAOYSA-N	313.361	0.668	0	40	DCAB	
Cc1n[nH]c([C@H]2CN(CC(=O)NCc3cccnc3)CCO2)n1	78892505	LBCMQKUJFSGKIV-CYBMUJFWSA-N	316.365	0.198	0	40	DCAB	
Cc1csc2nc(Cn3cc(Cl)c(=O)[nH]c3=O)cc(=O)n12	78965423	TYFPYFWHZLTRTQ-UHFFFAOYSA-N	324.749	0.616	0	40	DCAB	
Cc1noc(C)c1CNC(=O)c1csc(S(N)(=O)=O)c1	95955385	QXJCSVGSPBEAMO-UHFFFAOYSA-N	315.376	0.930	0	40	DCAB	
CNS(=O)(=O)c1ccc([C@H](C)N[C@@H](C)C(=O)OC)cc1	181042615	PSBJUSMRMAQOQD-UWVGGRQHSA-N	300.380	0.807	0	40	DCAB	
C[C@H]1C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@H](C)[C@@]1(C)O)[C@H]23	73352386	PSUFRPOAICRSTC-QENPXYIGSA-N	309.362	0.493	0	40	DCAB	
COc1ccc(CCNC(=O)C2CN(S(C)(=O)=O)C2)cc1	70817326	ZJQFJARJWNJZTK-UHFFFAOYSA-N	312.391	0.245	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)NCc1ccnc(N(C)C)n1	224240849	REXCBYWJABAHRY-UHFFFAOYSA-N	311.367	0.626	0	40	DCAB	
CCCCc1noc([C@@H]2CCCN(C(=O)Cn3cnnn3)C2)n1	40714757	MZWVCCGYLNALOF-LLVKDONJSA-N	319.369	0.805	0	40	DCAB	
CN(C)CC(=O)Nc1cccc(CNC(=O)c2cnn(C)c2)c1	46039957	GAAMRDIOZVFHEB-UHFFFAOYSA-N	315.377	0.850	0	40	DCAB	
CCN(C)c1ncnc2c1CCN(S(=O)(=O)C1CC1)CC2	96058816	IFMKGOLSFUXQDM-UHFFFAOYSA-N	310.423	0.826	0	40	DCAB	
Cc1cnc(C(=O)N2CCn3cc(CN(C)C)nc3C2)cn1	96197158	PXMWGPWPFWQXQR-UHFFFAOYSA-N	300.366	0.699	0	40	DCAB	
CS(=O)(=O)N1CCN(c2cc(-n3cccc3)ncn2)CC1	90607850	NMOOJEAHFUBAGF-UHFFFAOYSA-N	307.379	0.349	0	40	DCAB	
O=C(CCc1ccccc1)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257279154	OFFNIFONBAMDMV-HZPDHXFCSA-N	304.390	0.523	0	40	DCAB	
CC(=O)N1CCC[C@H]2N(C(=O)CN3CCOCC3)CCC[C@@]21C	257248027	JBSMXMZEMQLWGT-WBVHZDCISA-N	323.437	0.711	0	40	DCAB	
CCCS(=O)(=O)N1CCC[C@H]1C(=O)Nc1nc(C)ns1	266620473	FTYSSKLETCCXGU-VIFPVBQESA-N	318.424	0.989	0	40	DCAB	
CCN1CCC[C@H]1CNC(=O)C(=O)NCc1cccc(OC)c1	298124720	VYMMXWCPCTWWFG-AWEZNQCLSA-N	319.405	0.912	0	40	DCAB	
O=C1c2ccccc2C(=O)N1C[C@H](O)CN1CCC(F)(F)C1	390834488	ZQRDRBLBWSMZTJ-SNVBAGLBSA-N	310.300	0.985	0	40	DCAB	
CNC(=O)C[C@]1(COC)CCCN1C(=O)c1n[nH]cc1Cl	585277269	LQTVPTBTGMVENQ-ZDUSSCGKSA-N	314.773	0.820	0	40	DCAB	
CNS(=O)(=O)CCCN(C)[C@H](CO)c1cccc(F)c1	95395050	PJJMFKVVZIWIAK-CYBMUJFWSA-N	304.387	0.730	0	40	DCAB	
CN(C)C(=O)CNC(=O)[C@@H]1CN(C)[C@H]2c3ccccc3OC[C@@H]12	1772595653	IZUMWDRTQNWYQY-WWGRRREGSA-N	317.389	0.502	0	40	DCAB	
COC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1ccccc1	12650417	FMYZNHLSFOTKFH-STQMWFEESA-N	310.419	0.967	0	40	DCAB	
CC(C)NC(=O)CNC(=O)C(=O)Nc1ccc2[nH]ccc2c1	13691189	POSPTUPATQBNSI-UHFFFAOYSA-N	302.334	0.747	0	40	DCAB	
Cc1cnc(C(=O)NCCc2nc(-c3ccncc3)n[nH]2)cn1	19238994	LWYVHTNKKHJZIA-UHFFFAOYSA-N	309.333	0.938	0	40	DCAB	
O=C(NCCS(=O)(=O)N1CCc2ccccc2C1)C1CC1	10704888	FKSPXEGZDYNVQW-UHFFFAOYSA-N	308.403	0.901	0	40	DCAB	
CO[C@@H]1CC[C@@H](N(C)C(=O)Cn2nnc3ccccc32)[C@H]1O	257218876	DERMKPSERNEJND-UMVBOHGHSA-N	304.350	0.428	0	40	DCAB	
C[C@@H](OC(=O)c1cccnc1N)C(=O)NC(=O)NC1CCCC1	12865867	CVDSACAHNYDIOU-SECBINFHSA-N	320.349	0.978	0	40	DCAB	
O=C(C1CCC1)N1C[C@H]2CN(c3ccc4nncn4n3)C[C@@H]2C1	1888865775	WGYRAHKTEMAIAW-CHWSQXEVSA-N	312.377	0.819	0	40	DCAB	
O=C(NC[C@H]1CCCO1)N1CCN(c2ncc(F)cn2)C(=O)C1	1775985884	GHQGYWDYCSRMNJ-LLVKDONJSA-N	323.328	0.153	0	40	DCAB	
CC(=O)N[C@]12[C@H]3[C@@H]4[C@@H]1[C@@H]1[C@@H]2[C@@H]3[C@]1(Br)C41OCCO1	239562537	BZDLGPKYZKRUJK-VCERDWIISA-N	312.163	0.503	0	40	DCAB	
CN(CC(=O)NC1CC1)S(=O)(=O)c1ccsc1C(=O)O	32885524	PNKRYRHXNSGPCY-UHFFFAOYSA-N	318.376	0.345	0	40	DCAB	
CN(C)C(=O)NC1CC2(CCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C2)C1	1565552196	PUEFVFNFGALLRC-HKLGYKFHSA-N	307.394	0.531	0	40	DCAB	
CC(=O)NCCNC(=O)N[C@@H]1CC(=O)N(c2ccccc2)C1	5123235	DUQNRIGPOUADRA-GFCCVEGCSA-N	304.350	0.227	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1	9037238	PKVPHTIBSWWWKG-VIFPVBQESA-N	312.347	0.317	0	40	DCAB	
COc1ccc([C@H]2NC(=O)NC3=C2C(=O)N(CCO)C3)cc1	7573161	LIEQBSJICUFCJK-CYBMUJFWSA-N	303.318	0.138	0	40	DCAB	
COCCNC(=O)c1nc(COc2c(C)occc2=O)no1	32102776	APKZDQRUUZUZEN-UHFFFAOYSA-N	309.278	0.286	0	40	DCAB	
CCn1c(=O)c2ccccc2n(CC(=O)N2CCCC2)c1=O	4999868	XVAFAZCUNHWMEG-UHFFFAOYSA-N	301.346	0.806	0	40	DCAB	
CCOc1ccc(C(=O)OCC(=O)NC(N)=O)cc1OCC	2653231	NHIOFCGVSMXTKZ-UHFFFAOYSA-N	310.306	0.836	0	40	DCAB	
O=C(CN1CCN(Cc2nc3ccccc3[nH]2)CC1)NC1CC1	102674661	CVPXGIYCYHRBKE-UHFFFAOYSA-N	313.405	0.959	0	40	DCAB	
C[C@@H](C(=O)N1CCc2ccccc2C1)N1CCN(CCO)CC1	52876741	VOHCSGSKYPRKID-HNNXBMFYSA-N	317.433	0.570	0	40	DCAB	
CC(C)NC(=O)N1CCC2(CC1)O[C@@H](C(=O)O)Cn1ccnc12	101912164	PSISDRMMAOMTNC-LLVKDONJSA-N	322.365	0.776	0	40	DCAB	
C[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCOCC1	54652720	HNZWHDCYYQGJJX-GFCCVEGCSA-N	312.391	0.353	0	40	DCAB	
C[C@H]1CCCN(C(=O)CN2C(=O)NC3(CCOCC3)C2=O)C1	57947563	YKLJKWFPCHAPJU-NSHDSACASA-N	309.366	0.346	0	40	DCAB	
C[C@@H]1CN(C)CCN1C(=O)[C@@H](C)N1C(=O)NC2(CCCC2)C1=O	89937808	LPLKMPANGXDRTJ-VXGBXAGGSA-N	322.409	0.402	0	40	DCAB	
O=C(CN1C(=O)c2ccccc2CS1(=O)=O)N1CCCCC1	58292959	JMUCZWOZKOGREB-UHFFFAOYSA-N	322.386	0.985	0	40	DCAB	
Cc1ccccc1C(=O)c1c(CN2CC2)n(C)c(=O)n(C)c1=O	36357782	KHSHZFAPRLAIBK-UHFFFAOYSA-N	313.357	0.439	0	40	DCAB	
NC(=O)CN1CCC(NC(=O)NCCc2ccc(F)cc2)CC1	36392999	VWOBSNUHYCTHSE-UHFFFAOYSA-N	322.384	0.617	0	40	DCAB	
COc1cccc([C@H]2NC(=O)Nc3c2c(=O)[nH]c(=O)n3C)c1	36559084	AETUCXFCLQCICV-SNVBAGLBSA-N	302.290	0.307	0	40	DCAB	
O=C1NC(=O)C2(CCN(C(=O)[C@H]3C[C@H]3c3ccccc3)CC2)N1	65488007	VAMKNKSOHYFQME-STQMWFEESA-N	313.357	0.991	0	40	DCAB	
COC(=O)c1ccc(CNC(=O)C2=NN(C)C(=O)CC2)cc1	14190244	MZPPTBMWBFPNRW-UHFFFAOYSA-N	303.318	0.698	0	40	DCAB	
CCS(=O)(=O)N1CCN(c2ncnc3c(C)nn(C)c23)CC1	28557359	IPUDGQYBZVJION-UHFFFAOYSA-N	324.410	0.143	0	40	DCAB	
CCc1n[nH]c([C@@H]2CN(CC(=O)Nc3cccnc3)CCO2)n1	83830094	VIUXQTVHZOHEDJ-LBPRGKRZSA-N	316.365	0.774	0	40	DCAB	
CC[C@H](O)CN1CCN(C(=O)c2cccc(C(N)=O)c2)CC1	72268874	DBDDHCLMEKKIRT-AWEZNQCLSA-N	305.378	0.314	0	40	DCAB	
CC[C@@H]1CN(C(=O)CCc2cnn(C)c2)C[C@@H]1N1CCOCC1	84735831	ZKVVYIBXJFJQCP-CVEARBPZSA-N	320.437	0.922	0	40	DCAB	
COc1cc(NC(=O)CN2CCC[C@H]2CC(N)=O)cc(OC)c1	95466749	PSVVVDJSFHMLGV-LBPRGKRZSA-N	321.377	0.982	0	40	DCAB	
Nc1nc(N)nc(CN2CCN(c3ccncc3Cl)CC2)n1	95980417	YPEUUHXQWUUKDL-UHFFFAOYSA-N	320.788	0.407	0	40	DCAB	
C[C@H](C(=O)NCCCC(=O)O)N1C(=O)c2ccccc2C1=O	75241257	IBCWPKVCQZJLDJ-SECBINFHSA-N	304.302	0.652	0	40	DCAB	
COC(=O)c1cccc(N2C(=O)C[C@H]3CS(=O)(=O)C[C@H]32)c1	32912392	OUARLAIHPNFTGS-CMPLNLGQSA-N	309.343	0.623	0	40	DCAB	
CCNS(=O)(=O)c1cc(C(=O)O)ccc1N1CCOCC1	217410969	KGDNHRYNPWDLIU-UHFFFAOYSA-N	314.363	0.520	0	40	DCAB	
COC(=O)[C@H](NC(=O)c1ccc(F)cc1-n1cnnn1)C(C)C	80356275	PMBUIMNEEFGZKZ-GFCCVEGCSA-N	321.312	0.729	0	40	DCAB	
O=C1[C@H]2[C@@H]3C=C[C@@](CO)(O3)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2	226628370	OAXCOCSRTWIWQB-SDPXSBNPSA-N	315.281	0.221	0	40	DCAB	
COCCN1C[C@@H]2[C@@H](OC)CCN(Cc3cnn(C)c3)[C@@H]2C1	96218801	APBKAMNBLGXBFT-XHSDSOJGSA-N	308.426	0.588	0	40	DCAB	
NC(=O)N1CC[C@@H]2[C@@H](CO[C@H]2CNC(=O)c2ccsc2)C1	96185325	NENCROIWBBIQBW-UTUOFQBUSA-N	309.391	0.894	0	40	DCAB	
CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3cscn3)C[C@@H]2N1C(C)C	96182659	YVYICFFWRJWCOG-RTXFEEFZSA-N	322.434	0.812	0	40	DCAB	
Cc1noc(C)c1C(=O)N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O	257257212	KOOMHVAHDGHLQV-YRGRVCCFSA-N	309.366	0.245	0	40	DCAB	
CCn1nc(C(=O)N[C@@H]2CC[C@@H](N3CCCC3)[C@@H]2O)cc1C	257247891	JBAKYJFYCFDHRN-BPLDGKMQSA-N	306.410	0.929	0	40	DCAB	
CC(=O)N1CC[C@H]2[C@H](C1)C[C@](C)(CO)N2C(=O)CCC(=O)O	257342550	ZPEIVZLLDQQZGR-SLEUVZQESA-N	312.366	0.072	0	40	DCAB	
CNC(=O)[C@@]1(C)CN(C(=O)c2ccc3[nH]cnc3c2)CCO1	257300440	RUGLUTGTDSBDMI-OAHLLOKOSA-N	302.334	0.540	0	40	DCAB	
COCCNc1cnc([C@@H]2CCCN(S(C)(=O)=O)C2)cn1	257279775	OIDGVPUYJGNARE-LLVKDONJSA-N	314.411	0.674	0	40	DCAB	
CN1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)C[C@@H](C(N)=O)C1	257289095	PWYUZNSAVNKBBD-NSHDSACASA-N	318.352	0.796	0	40	DCAB	
CNC(=O)[C@@]1(C)CN(C(=O)COc2ccccc2F)CCO1	257290202	QBZMPAGIKFBNMU-OAHLLOKOSA-N	310.325	0.568	0	40	DCAB	
CN1CC2(C1)CN(C(=O)c1ccccc1F)C[C@@H]1COCCN12	604381795	OUNXDNDPKQHZKE-CYBMUJFWSA-N	319.380	0.667	0	40	DCAB	biogenic,in-vitro
O=C(O)Cn1cc(CNC(=O)c2cc3c(s2)CCOC3)nn1	262862853	ZUCZPCFQQDLVNN-UHFFFAOYSA-N	322.346	0.427	0	40	DCAB	
CN/C(=N/C[C@H]1CC[C@H](C(=O)N(C)C)O1)NCc1ccco1	91517779	TVPXVOBLZAAPGU-CHWSQXEVSA-N	308.382	0.580	0	40	DCAB	
Cc1nn(C)cc1S(=O)(=O)N(C)Cc1c(C)nn(C)c1C	14250115	RYYMGVIVXWFOLK-UHFFFAOYSA-N	311.411	0.900	0	40	DCAB	
COc1ccc(O[C@@H]2CCN(C(=O)N3CCOCC3)C2)nn1	225441244	SMOXMXXZLOSKRJ-LLVKDONJSA-N	308.338	0.391	0	40	DCAB	
COc1cccc(N2C[C@@H](NC(=O)NC[C@H](C)O)CC2=O)c1	4373304	PETSFAFAKNFJPF-QWRGUYRKSA-N	307.350	0.481	0	40	DCAB	
Oc1cc(N2C[C@H]3CN(c4ncc(F)cn4)C[C@H]3C2)nc(O)n1	1888843825	FIXZFIQYBYLPCM-DTORHVGOSA-N	318.312	0.390	0	40	DCAB	
O=C(CN1CCN(C[C@@H](O)c2ccccc2F)CC1)NC1CC1	28914654	DTCVIZOSZSFGHH-MRXNPFEDSA-N	321.396	0.755	0	40	DCAB	
Cc1ncncc1C(=O)N1CCO[C@]2(CCCCN(C)C2=O)C1	2037978214	ISFVAYVIFUTEAV-MRXNPFEDSA-N	318.377	0.639	0	40	DCAB	
COCCNC(=O)[C@]12C[C@@H]1CCN2C(=O)c1ccc(OC)nc1	2056224912	GECVHUGYICJNFH-LRDDRELGSA-N	319.361	0.457	0	40	DCAB	
CCN(CC)C(=O)c1ncn2c1CC[C@H](C(=O)NCCOC)C2	2055716011	QTIOLLBRJNQTDA-LBPRGKRZSA-N	322.409	0.690	0	40	DCAB	
CCCCCS(=O)(=O)N1CCN(C(=O)NC2CC2)CC1	69743358	XTXZIEPEDHEXJA-UHFFFAOYSA-N	303.428	0.996	0	40	DCAB	
CS(=O)(=O)N1CCC(NC(=O)CC[C@H]2CCCO2)CC1	46333549	RHUDSOGHVCPNRC-GFCCVEGCSA-N	304.412	0.486	0	40	DCAB	
Cc1cc2nc(O)c(C(=O)NC(N)=O)nc2c2nsnc12	3014557	FMGGCIKOSIFVJU-UHFFFAOYSA-N	304.291	0.457	0	40	DCAB	
C[C@H](Cn1cccn1)NC(=O)N(C)Cc1nnc2n1CCC2	89904342	NLCCYRCPBKLTOR-LLVKDONJSA-N	303.370	0.651	0	40	DCAB	
COc1ccc([C@@H]2CCCN2C(=O)CN(C)CC(N)=O)cc1	52831692	UFGPEDIUJHCHNI-AWEZNQCLSA-N	305.378	0.776	0	40	DCAB	
CCN1C(=O)[C@H]2NN=C(C(=O)c3ccc4ccccc4n3)[C@H]2C1=O	103462794	PUPNBHXGDTUZEQ-OCCSQVGLSA-N	322.324	0.750	0	40	DCAB	
Cc1ccc(SCCN[C@H]2CS(=O)(=O)C[C@@H]2O)cc1	23624161	PRJIALPVMFQWQR-STQMWFEESA-N	301.433	0.835	0	40	DCAB	
CC(=O)N1CCN(C(=O)CCNC(=O)c2ccc(C)n2C)CC1	107610563	HSJGXDFPRIKYFH-UHFFFAOYSA-N	320.393	0.144	0	40	DCAB	
Cc1nccn1-c1ncccc1NC(=O)CN(C)S(C)(=O)=O	57222686	MMGNAGMBXGDCLW-UHFFFAOYSA-N	323.378	0.406	0	40	DCAB	
O=C(CN1[C@@H]2CC[C@@H]1c1snnc1C2)NC[C@@H]1CCCO1	100214711	CZYWAASQEAFEDZ-JFGNBEQYSA-N	308.407	0.895	0	40	DCAB	
C[C@H]1CCCN(C(=O)[C@H]2CCCN(S(=O)(=O)N(C)C)C2)C1	20104813	NDYHLKMYPXNPJM-STQMWFEESA-N	317.455	0.763	0	40	DCAB	
O=C(Cn1cc(NC(=O)NCC(F)(F)F)cn1)NC1CC1	58015814	BSYGWLKWUSFLBU-UHFFFAOYSA-N	305.260	0.846	0	40	DCAB	
C[C@@H](NC(=O)NCCCN1CCCC1=O)C(=O)NC1CCCC1	58158287	LZPGIRHFAAMYGK-GFCCVEGCSA-N	324.425	0.745	0	40	DCAB	
CNC(=O)NC(=O)CN1CCC[C@H]1C(=O)Nc1ccccc1	28074759	IXFPVDAMMNALKZ-LBPRGKRZSA-N	304.350	0.545	0	40	DCAB	
O=C(CNC(=O)[C@H]1c2ccccc2C(=O)N1C1CC1)NC1CC1	58412986	OHEAAFUCRSMNAY-OAHLLOKOSA-N	313.357	0.741	0	40	DCAB	
CC(=O)NCC1CCN(C(=O)Cn2nnc3ccccc32)CC1	48234446	YGZDEDCWKXGHDL-UHFFFAOYSA-N	315.377	0.806	0	40	DCAB	
NC(=O)c1cc(NC(=O)[C@@H]2CCS(=O)(=O)C2)ccc1Cl	12868716	UJNQUYZWOSDLAE-SSDOTTSWSA-N	316.766	0.812	0	40	DCAB	
O=C(/C=C/c1ccco1)N[C@H]1CS(=O)(=O)C[C@@H]1N1CCCC1	69667202	LVIZBKQVMYUBEC-BEVHLOIGSA-N	324.402	0.670	0	40	DCAB	
COCCN1CCCN(C(=O)N[C@H](C)Cn2cccn2)CC1	65440698	NLLXVXNWRBRYIL-CQSZACIVSA-N	309.414	0.635	0	40	DCAB	
C[C@H](O)CN1CCN(CC(=O)NCc2ccccc2F)CC1	69652566	YZBSBLDQJFFDEU-ZDUSSCGKSA-N	309.385	0.440	0	40	DCAB	
CC(=O)NCCNC(=O)C1CCN(C(=O)c2ccco2)CC1	65609283	AHIJRZFCXWBZQQ-UHFFFAOYSA-N	307.350	0.384	0	40	DCAB	
CC(C)n1ncc2cc(C(=O)N3CCNC(=O)CC3)cnc21	71839574	HIVAAJSHFKTWJG-UHFFFAOYSA-N	301.350	0.974	0	40	DCAB	
CC(C)(C)CC(=O)NCCS(=O)(=O)N1CCSCC1	71884331	XJGABLCMQNPHGN-UHFFFAOYSA-N	308.469	0.917	0	40	DCAB	
CCOC(=O)CN(C[C@H]1CCCO1)C(=O)c1cnc(C)cn1	72297036	CJKZXKSAMBSALF-GFCCVEGCSA-N	307.350	0.969	0	40	DCAB	
NC(=O)c1cc(N2CCC[C@@H](C(=O)N3CCOCC3)C2)ccn1	72284456	RQKYBWUAZLGKAJ-GFCCVEGCSA-N	318.377	0.256	0	40	DCAB	
CN(C)CCN1C[C@@H](C(=O)NCCc2ccc(F)cc2)CC1=O	72284070	GRSQTVFVXIHNFD-AWEZNQCLSA-N	321.396	0.895	0	40	DCAB	
CC(=O)N1CCC[C@H](S(=O)(=O)N2CCN3CCC[C@@H]3C2)C1	72287945	FUUURUZFUUCUOH-KGLIPLIRSA-N	315.439	0.107	0	40	DCAB	
Cc1nccn1-c1cncc(N2CCS(=O)(=O)[C@@H](C)C2)n1	97142341	TWLHCCUXDNNZDY-JTQLQIEISA-N	307.379	0.594	0	40	DCAB	
C[C@H]1CCCN(C(=O)CS(=O)(=O)CCCC(=O)N(C)C)C1	97325374	QLCGBZIBBBJORJ-LBPRGKRZSA-N	318.439	0.528	0	40	DCAB	
O=C(c1cnn2cccnc12)N1CCN([C@@H]2CCC[C@@H]2O)CC1	84614906	NVERGPBCQGIPSU-KGLIPLIRSA-N	315.377	0.401	0	40	DCAB	
O=C(CN1C(=O)CNC1=O)Nc1cc2c(cc1Cl)OCO2	95469642	FBIKGWSVUWURBY-UHFFFAOYSA-N	311.681	0.559	0	40	DCAB	
C[C@@]1(C2CCN(C(=O)NCc3ccco3)CC2)NC(=O)NC1=O	75094426	SNCHFQOUGHOKRH-HNNXBMFYSA-N	320.349	0.799	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)O)ccc1NC[C@@H]1CCCO1	217407324	KDDQTBLQVPUVNW-JTQLQIEISA-N	314.363	0.884	0	40	DCAB	
COC(=O)[C@@H](C)NC(=O)CCc1nc2ccccc2[nH]c1=O	72404007	XWVSCLHSHXFCDB-SECBINFHSA-N	303.318	0.533	0	40	DCAB	
CC(=O)N1CCC[C@H](c2cc(C(=O)N3CCOCC3)[nH]n2)C1	72356362	PFXAPDITIWLRLF-LBPRGKRZSA-N	306.366	0.608	0	40	DCAB	
O=C(NCc1ccco1)C(=O)NC[C@H](O)Cc1ccccc1	70958784	JGGSGWCBENOFHT-CYBMUJFWSA-N	302.330	0.616	0	40	DCAB	
C[C@H](C(=O)NCc1nc(-c2cc[nH]c(=O)c2)no1)n1cccn1	225802794	MGJKWVRGZDSKFV-SECBINFHSA-N	314.305	0.499	0	40	DCAB	
O=C(NC[C@]12COC[C@H]1CN(CC1CCC1)C2)c1ccnnc1	96214951	SWTQAISVGHIGSU-WBVHZDCISA-N	316.405	0.955	0	40	DCAB	
CN(CCO)C(=O)c1cc([C@@H]2CNCCO2)nc2ccccc12	257290236	QCCZYCVONBDPOZ-INIZCTEOSA-N	315.373	0.960	0	40	DCAB	
O=C(CCn1ccnc1)N1CCOC[C@@H]1CCc1cnccn1	257232409	GKTDKWNPFSQTHP-HNNXBMFYSA-N	315.377	0.923	0	40	DCAB	
COCC(=O)N1CC[C@H](c2cn3nccc3c(N(C)C)n2)C1	257292562	QMCNEIBVPWXVJY-NSHDSACASA-N	303.366	0.758	0	40	DCAB	
CNC(=O)[C@H]1CN(C(=O)CCn2ccc(C)n2)CCN1C(C)C	257254115	KBRHRHQKQFYDOX-CQSZACIVSA-N	321.425	0.249	0	40	DCAB	
COCCNC(=O)c1cn2c(n1)[C@H](C)N(C(=O)CC1CC1)CC2	585096445	NWRCIECHEJATCO-NSHDSACASA-N	320.393	0.963	0	40	DCAB	
CNC(=O)NC(=O)[C@H](C)OC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2	18256035	KVBKENKTSXXSDH-XKORRSOSSA-N	324.377	0.705	0	40	DCAB	
Cc1ccc(N2C[C@@H](CNS(=O)(=O)N(C)C)CC2=O)cc1	9036905	XKEUKRPRNVHTJO-GFCCVEGCSA-N	311.407	0.744	0	40	DCAB	
CC(C)CN1CCC2(C1)CN(C(=O)CCS(C)(=O)=O)C2	1147793338	FPMGPHRFNBJGNA-UHFFFAOYSA-N	302.440	0.611	0	40	DCAB	
Cn1cc(-c2cncc(N3CCN(c4ccncn4)CC3)n2)cn1	2087141418	BOKUQXVBYZTKRC-UHFFFAOYSA-N	322.376	0.994	0	40	DCAB	
O=C(Nc1ccc(OCC(F)(F)F)nc1)[C@H]1C[C@H](O)CN1	37012560	SABVTHQTVOYILS-DTWKUNHWSA-N	305.256	0.684	0	40	DCAB	
CCS(=O)(=O)CCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	4480284	ZELKQJIDYHTNBE-QWHCGFSZSA-N	310.419	0.702	0	40	DCAB	biogenic
OC[C@@H]1O[C@@H](Oc2ccc3ccccc3c2)[C@@H](O)[C@H](O)[C@@H]1O	4103875	MWHKPYATGMFFPI-CQJMVSDSSA-N	306.314	0.019	0	40	DCAB	
O=C(NC[C@@H](O)CN1CCOCC1)c1ccc(F)cc1F	32819131	UQTRJNVCMFLIDB-LLVKDONJSA-N	300.305	0.388	0	40	DCAB	
O=C([C@H]1COCCO1)N1CCC[C@@H]1c1nnc2ccccn12	32821445	VSLLSAMKUSPEKF-VXGBXAGGSA-N	302.334	0.808	0	40	DCAB	
COCCN1CCN(CC(=O)NCc2ccc(F)cc2)CC1	69780249	BMYZJHRDFITZJI-UHFFFAOYSA-N	309.385	0.706	0	40	DCAB	
C[C@H]1C[C@@H]1C(=O)OCC(=O)N1CCN(c2ncccn2)CC1	8099968	WPALNQXJVWKFGV-RYUDHWBXSA-N	304.350	0.324	0	40	DCAB	
CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCn1cncn1	56272455	SOGJXGFAXPKFLH-AWEZNQCLSA-N	316.361	0.959	0	40	DCAB	
O=C(CN1CCN(c2nccs2)CC1)NC[C@@H]1CCCO1	44894408	ZWTJACZWKNUOCP-LBPRGKRZSA-N	310.423	0.560	0	40	DCAB	
COc1cc(F)c(S(=O)(=O)NC2CCNCC2)cc1OC	36286192	FGMYNTYQBOTHHZ-UHFFFAOYSA-N	318.370	0.873	0	40	DCAB	
O=c1cc2c(nn1CN1CCN(c3ccccn3)CC1)CCC2	58402896	IPBSTSPTJBZHRI-UHFFFAOYSA-N	311.389	0.907	0	40	DCAB	
CC(=O)c1ccc(NC(=O)CNCCN2CCOCC2)cc1	22587010	XCVKNEUCFINDEA-UHFFFAOYSA-N	305.378	0.750	0	40	DCAB	
CC(C)NC(=O)CS(=O)(=O)Cc1cccc2c1OCCO2	64356841	YHUNIMAAEFPISI-UHFFFAOYSA-N	313.375	0.897	0	40	DCAB	
O=C(CN1CCN(c2nccs2)CC1)NC1CCOCC1	65609693	NLMPFPUYYCUJAJ-UHFFFAOYSA-N	310.423	0.560	0	40	DCAB	
CCOC(=O)c1cnc(SCC(=O)NCCOC)nc1N	5969340	GRZXHQRDZDWAPI-UHFFFAOYSA-N	314.367	0.090	0	40	DCAB	
COCCNC(=O)[C@@H](C)N(c1ccc(F)cc1)S(C)(=O)=O	113941191	JOTQBBOWYKPUSD-SNVBAGLBSA-N	318.370	0.743	0	40	DCAB	
CCC(=O)N[C@@H]1CCCN(C(=O)Nc2cccn(C)c2=O)C1	71920112	CUYIKGKLHBIXLT-LLVKDONJSA-N	306.366	0.908	0	40	DCAB	
C[C@@H](NC(=O)NCC(C)(C)N1CCOCC1)c1nncn1C	89913942	LOPRPOAWVIZYCX-LLVKDONJSA-N	310.402	0.286	0	40	DCAB	
CNC(=O)NC(=O)CN[C@H](C)c1ccc(-n2cccn2)cc1	97033604	APVBGNQMMZHXDQ-LLVKDONJSA-N	301.350	0.979	0	40	DCAB	
C[C@@H](CC(N)=O)NC(=O)CN1C(=O)CSc2ccccc21	72297823	JMBQCTAEABFFRR-VIFPVBQESA-N	307.375	0.505	0	40	DCAB	
c1cnnc(NC[C@@H]2CN(Cc3nnnn3C3CC3)CCO2)c1	84429238	CQSIVDUFWKMWBS-GFCCVEGCSA-N	316.369	0.111	0	40	DCAB	
O=C(CN1CCOCC1)OC[C@@H]1CC(=O)N(c2ccccc2)C1	95943908	RZVRDJQZGPIOPQ-CQSZACIVSA-N	318.373	0.915	0	40	DCAB	
CN(C)c1ccc(NC(=O)C[C@@H](C(=O)O)N2CCNCC2)cc1	22460176	WFKLJXMRABIDBL-AWEZNQCLSA-N	320.393	0.440	0	40	DCAB	
COC(=O)C1(O)CCN(C(=O)c2ccc(NC(N)=O)cc2)CC1	538807983	PFVFNLATFNEQEB-UHFFFAOYSA-N	321.333	0.317	0	40	DCAB	
O=C(Cn1cnnn1)N[C@@H]1CCCc2c1cnn2-c1ccccn1	71195647	ACFACQORBCAKAG-GFCCVEGCSA-N	324.348	0.448	0	40	DCAB	
CC(=O)N1CCC[C@@H]1c1cnc(CCC(=O)NCCO)cn1	72366468	HLKYOLAPWJDETC-CQSZACIVSA-N	306.366	0.201	0	40	DCAB	
COCCNS(=O)(=O)c1ccc(OCC(N)=O)c(Cl)c1	226687945	VMKGBWUHHLVGKV-UHFFFAOYSA-N	322.770	0.129	0	40	DCAB	
Cc1occc1C(=O)N[C@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12	229922569	PDAOKCWWODOTAA-HOTUBEGUSA-N	324.358	0.833	0	40	DCAB	
O=S(=O)(CCN1CCNCC1)c1nc2ccccc2s1	96524248	VKFDHUMYOXGUET-UHFFFAOYSA-N	311.432	0.975	0	40	DCAB	
O=C(NCCNCCO)c1cnn(-c2ccccc2)c1Cl	98086719	FAXONXACPRERCF-UHFFFAOYSA-N	308.769	0.837	0	40	DCAB	
CNC(=O)[C@]1(c2cnccn2)CCCN1Cc1ccnn1C	257303438	SHGDGXPPHHZKKT-OAHLLOKOSA-N	300.366	0.447	0	40	DCAB	
Cc1nn(C)cc1S(=O)(=O)N(C)[C@@H]1CCCC[C@@H](O)[C@@H]1O	257228842	FVMRWYNTLNWCKZ-NQBHXWOUSA-N	317.411	0.013	0	40	DCAB	
Cn1cc(CN2CC[C@@H](c3[nH]ncc3S(C)(=O)=O)C2)cn1	257295962	RAPVQWHOMQDMQZ-LLVKDONJSA-N	309.395	0.536	0	40	DCAB	
C[C@@H]1C[C@@H]1C(=O)N1Cc2cccn2C[C@@H](OCC(=O)N(C)C)C1	575402667	AJVBRQJYKJJCND-YUELXQCFSA-N	319.405	0.960	0	40	DCAB	
CNC(=O)C[C@H]1CN(CC(=O)NC2CCCCCC2)C[C@@H]1O	585278179	MKFQFPLZFFTEMY-JSGCOSHPSA-N	311.426	0.254	0	40	DCAB	
Cc1cccc2[nH]c(C(=O)NC[C@@H]3COC[C@@H](O)[C@H]3O)cc12	585285935	UJXKGDJXYHXARB-KMUNFCNLSA-N	304.346	0.574	0	40	DCAB	
O=C1NCCN1CCN[C@H]1CCC[C@@H](Oc2ccccc2)[C@@H]1O	585289425	JKULOIARCQGDGP-ARFHVFGLSA-N	319.405	0.962	0	40	DCAB	
CC(=O)N1CCC(C(=O)N[C@H](C(N)=O)c2ccccc2)CC1	54691936	FMCRGXTYXRLVTH-AWEZNQCLSA-N	303.362	0.588	0	40	DCAB	
COc1ccnc(N2C[C@@H]3CN(Cc4nc(C)no4)C[C@H]3C2)n1	1888843479	ATQOQJPAGQOPAN-RYUDHWBXSA-N	316.365	0.745	0	40	DCAB	
Cc1nc(N2CCC3(CC2)NC(=O)NC3=O)c2ccncc2n1	1888921750	QTTQIHQOSJWEPX-UHFFFAOYSA-N	312.333	0.512	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)N(C)Cc2ccco2)n(C)c1	27403610	UQXWPDUQKKBNOD-UHFFFAOYSA-N	311.363	0.798	0	40	DCAB	
Cc1nn(C)cc1C(=O)N1C[C@@H]2OCCN(CC3CC3)[C@H]2C1	2056224718	RBKVVRRAONHXHX-GJZGRUSLSA-N	304.394	0.664	0	40	DCAB	
Cc1nc(CN2CCN(c3ccc(N(C)C)nn3)CC2)no1	2087124849	ACYRIJVGSPOIBU-UHFFFAOYSA-N	303.370	0.556	0	40	DCAB	
Cn1cnc(C(=O)N2CCO[C@@H]3[C@H](Cn4cccn4)CC[C@H]32)n1	1565542128	SQVIENRFYGHUJQ-YNEHKIRRSA-N	316.365	0.331	0	40	DCAB	
N=C(N)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	100770023	UUTWBULUXCJKCX-UHFFFAOYSA-N	302.787	0.540	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc(NC(=O)C2CC2)cc1	17635818	FJGNZINJINKVNS-ZDUSSCGKSA-N	322.386	0.952	0	40	DCAB	
CC1(C)NC(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C1=O	8312700	BOZALOZKTYTJQY-UHFFFAOYSA-N	319.317	0.362	0	40	DCAB	
CC[C@@H](C)C(=O)NCCC(=O)N1CCN(c2ncccn2)CC1	69420580	WBNJPFHSLHRLAV-CYBMUJFWSA-N	319.409	0.678	0	40	DCAB	
COCc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)NC(C)C)nn1	8297995	YMMPKDALMUZMHR-CFVMTHIKSA-N	321.425	0.660	0	40	DCAB	biogenic,in-vitro
C[C@H]1C(=O)NCCN1C(=O)c1cc(Br)cn1C	105324933	JULRXKUXVLRFJT-ZETCQYMHSA-N	300.156	0.748	0	40	DCAB	
NC(=O)CN1CCC[C@@H](C(=O)NCc2cccc3[nH]ccc23)C1	55282808	XETVMZBYBCBUPQ-CYBMUJFWSA-N	314.389	0.981	0	40	DCAB	
CCn1c(=O)n(CCO)c(=O)c2c3c(cnc21)C(=O)CCC3	22610564	OZFQNUMUZFBZFE-UHFFFAOYSA-N	303.318	0.089	0	40	DCAB	
COc1ccnc(N2CCN(C(=O)c3cnn(C)c3C)CC2)n1	57253951	YPCARVZRZQMYMM-UHFFFAOYSA-N	316.365	0.490	0	40	DCAB	
O=C(O)CCCCNS(=O)(=O)c1ccc2c(c1)OCCO2	35576215	KPUSXJJJBNPGNZ-UHFFFAOYSA-N	315.347	0.991	0	40	DCAB	
CNS(=O)(=O)c1ccc(CNC(=O)N[C@H](C)COC)cc1	44948559	ZJACEARGYXZDAK-SNVBAGLBSA-N	315.395	0.429	0	40	DCAB	
COc1cc(CNC(=O)N2CCC(CC(N)=O)CC2)ccn1	45494718	RYPOVLAXXLQBQM-UHFFFAOYSA-N	306.366	0.887	0	40	DCAB	
Nc1nccnc1C(=O)NCCc1ccc2c(c1)OCCO2	11238811	JZUGYGYOQMXKCS-UHFFFAOYSA-N	300.318	0.803	0	40	DCAB	
O[C@H](CN1CCN(Cc2ccccn2)CC1)Cn1cccn1	48290160	XHEKTVBALBOFLX-MRXNPFEDSA-N	301.394	0.457	0	40	DCAB	
CCN1CCC[C@@H]1CNS(=O)(=O)N1C[C@H](C)O[C@H](C)C1	48326361	SBNHFUFYZHDHQL-FRRDWIJNSA-N	305.444	0.414	0	40	DCAB	
CCNC(=O)NC(=O)COC(=O)CN(CC)c1ccccc1	69615544	YRWPAQLAEWJYJN-UHFFFAOYSA-N	307.350	0.902	0	40	DCAB	
CCCS(=O)(=O)CC(=O)N1CCC[C@H]1[C@H]1CCCN1C	69952010	DQPOPXLRZDIYKQ-OLZOCXBDSA-N	302.440	0.896	0	40	DCAB	
C[C@H](OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)NC1CC1	4493135	GLCZCNQOYLJYNG-VIFPVBQESA-N	315.329	0.676	0	40	DCAB	
COc1ccc2c(ccn2CC(=O)N[C@H]2CCS(=O)(=O)C2)c1	20733158	IYEWPAXTWVXLPG-LBPRGKRZSA-N	322.386	0.953	0	40	DCAB	
CS(=O)(=O)N1CCN(Cc2ccc(-n3cccn3)cc2)CC1	16438891	YBFRJBBQQYVEHI-UHFFFAOYSA-N	320.418	0.950	0	40	DCAB	
CC[C@@H](C)[C@H](NC(=O)CSc1nnc(N)s1)C(=O)OC	8066754	USOHNYXZPMRDRX-SVRRBLITSA-N	318.424	0.916	0	40	DCAB	
O=C([C@@H]1CN(c2ncnc3[nH]ccc23)CCN1)N1CCCC1	72153132	MSTTXQBGLHHGOL-LBPRGKRZSA-N	300.366	0.359	0	40	DCAB	
O=C(CN1CCn2c(nnc2C2CC2)C1)NCc1ccco1	71880312	KQUQATBOQLKCRI-UHFFFAOYSA-N	301.350	0.881	0	40	DCAB	
CN(C[C@@H]1CN(CCc2cnn(C)c2)CCO1)c1cccnn1	84318372	AUZYXJMAAQBPRB-OAHLLOKOSA-N	316.409	0.590	0	40	DCAB	
C[C@H](C(=O)NCC(F)(F)F)N1CC[C@H](CN2CCOCC2)C1	95430717	CCYVEKVJHLBPKP-VXGBXAGGSA-N	323.359	0.708	0	40	DCAB	
Cn1ncc2c(=O)[nH]c(NC[C@@H]3COC4(CCCC4)O3)nc21	95459431	PIUQUMJBIQYHRX-SECBINFHSA-N	305.338	0.754	0	40	DCAB	
CC(=O)[C@@H]1C[C@H](C(=O)NS(=O)(=O)C[C@@H]2CCCO2)C1(C)C	408485840	QKEFYOPUPSSLPT-SDDRHHMPSA-N	317.407	0.863	0	40	DCAB	
Cc1nc2cc(C(=O)NCCN3CCOCC3)ccc2n1C	74957307	OBBFXPDMBLKMKD-UHFFFAOYSA-N	302.378	0.944	0	40	DCAB	
COc1cc(C)n(CCNC(=O)c2cccnc2OC)c(=O)c1	238849726	JEHVWBSFFACNTA-UHFFFAOYSA-N	317.345	0.999	0	40	DCAB	
COc1ccc(-c2cc(C(=O)O)c(=O)n(CC(N)=O)n2)cc1	225962932	PJAAWPDPUDYSNC-UHFFFAOYSA-N	303.274	0.102	0	40	DCAB	
Cn1cc(CN2CC[C@H]3C[C@H](C(=O)NC4CC4)O[C@@H]3C2)cn1	96058226	UZULAAXOSCRXAI-NWANDNLSSA-N	304.394	0.678	0	40	DCAB	
O=S(=O)(C1CC1)N1C[C@@H]2COC[C@]2(COc2cccnc2)C1	96108851	GDUNNJZNVPYLCQ-DOMZBBRYSA-N	324.402	0.901	0	40	DCAB	
CCS(=O)(=O)N1CCc2ncnc([C@@H]3CCOC3)c2CC1	96058685	AJLGSOVDAOERTI-LLVKDONJSA-N	311.407	0.731	0	40	DCAB	
CN(C)C(=O)CO[C@H]1CSC2(C1)CN(Cc1cnn(C)c1)C2	248034862	UNPVDADBBFBNIZ-CYBMUJFWSA-N	324.450	0.585	0	40	DCAB	
CS(=O)(=O)N1CCO[C@@H]2C[C@H](COc3ccccn3)C[C@@H]21	247486586	ABXOPICDWPIXAZ-FRRDWIJNSA-N	312.391	0.899	0	40	DCAB	
CN1CCCN([C@H]2CCN(c3ncccn3)CC[C@@H]2O)CC1	257246631	IVAJLEDFJCKXOJ-GJZGRUSLSA-N	305.426	0.444	0	40	DCAB	
O=C(CCc1ccc(F)cc1)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257324684	WPRXIHLIVPRJOS-HZPDHXFCSA-N	322.380	0.662	0	40	DCAB	
Cc1noc(C)c1CCC(=O)N1CCN(C)C[C@H](C(N)=O)C1	257255642	KIHWWXSRTFTGBX-LBPRGKRZSA-N	308.382	0.100	0	40	DCAB	
C[C@H](C(=O)N1CCOCC1)S(=O)(=O)c1ccc(F)cc1F	44948309	YRCWIIFOFVJZGZ-SECBINFHSA-N	319.329	0.986	0	40	DCAB	
CS(=O)(=O)C1CCN(S(=O)(=O)c2cccs2)CC1	96098219	YVVGSQVRJAMRRB-UHFFFAOYSA-N	309.434	0.946	0	40	DCAB	
CC[C@]1(C)NC(=O)N(CC(=O)N[C@@H]2CCc3nccn3C2)C1=O	97198258	HNDPZBCLRNXFEV-BMIGLBTASA-N	319.365	0.035	0	40	DCAB	
Nc1nccnc1C(=O)NCc1ccc(N2CCOCC2)nc1	12816464	RBPXKVJOIOBYOI-UHFFFAOYSA-N	314.349	0.220	0	40	DCAB	
COC(=O)[C@@]1(C)N[C@@H](c2ccccc2C)[C@H]2C(=O)N(C)C(=O)[C@H]21	19236975	VRNUMPUGSANNOM-MRHIQRDNSA-N	316.357	0.802	0	40	DCAB	
CCCC(=O)N1CC[C@H](c2nn(CCN)c3nccnc23)C1	19501079	BLACZOPTSVYAEB-NSHDSACASA-N	302.382	0.901	0	40	DCAB	
COc1cc(C(=O)NCCN2CCOCC2)cc(OC)c1OC	19681280	YRDNIFUEZKOCRF-UHFFFAOYSA-N	324.377	0.774	0	40	DCAB	
CCC(=O)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1	23232473	NTZXPIBOFMUIQD-UHFFFAOYSA-N	318.356	0.856	0	40	DCAB	
O=C(NCC1(OCCO)CCSCC1)C1CCOCC1	888107026	ONQKXJPLDSZTQH-UHFFFAOYSA-N	303.424	0.804	0	40	DCAB	
Cn1nc(N2CCN(c3ncnc4cnccc34)CC2)ccc1=O	2086964084	PPTMZUOMTDOFGN-UHFFFAOYSA-N	323.360	0.445	0	40	DCAB	
CCN=c1ccnc(N2CCN(CC3(O)CCCC3)CC2)[nH]1	2087126105	LOMFXKVSSRUAFF-UHFFFAOYSA-N	305.426	0.757	0	40	DCAB	
CCN1C[C@]2(COCCN(C(=O)C3CC(C)C3)C2)OCC1=O	1565545491	HIUURHJBVVERQT-ZUEPYMLJSA-N	310.394	0.509	0	40	DCAB	
COCCNC(=O)C(=O)Nc1ccc2c(c1)N(C(C)=O)CCC2	5252389	PWMKYPWALFEAEG-UHFFFAOYSA-N	319.361	0.687	0	40	DCAB	
COCCN(CCOC)S(=O)(=O)NCc1ccccc1	40061603	ATLSQNZDFALTTK-UHFFFAOYSA-N	302.396	0.616	0	40	DCAB	
CNC(=O)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	40476271	POAQKGHQSZYCTL-KPKJPENVSA-N	309.391	0.944	0	40	DCAB	
Cc1ccc(-c2ccc(=O)[nH]n2)cc1S(=O)(=O)CCC(=O)O	21157244	BYDSHHBYTNXHQC-UHFFFAOYSA-N	322.342	0.994	0	40	DCAB	
O=C1NC(=O)C2(CCN(C(=O)CCc3ccsc3)CC2)N1	21473871	FFTSVFXHQRFJTB-UHFFFAOYSA-N	307.375	0.881	0	40	DCAB	
COCCNC(=O)c1cc(S(=O)(=O)N(C)C)c(C)s1	6679539	DAMOLNVCRKUSED-UHFFFAOYSA-N	306.409	0.683	0	40	DCAB	
CC(=O)c1cccc(S(=O)(=O)N(C)CC(=O)NC2CC2)c1	7702675	JMJOXNLYLQJWCB-UHFFFAOYSA-N	310.375	0.788	0	40	DCAB	
CCc1c(O)c2c(=O)n(C)c(=O)n3c2n(c1=O)-c1ccccc1-3	104269794	GLSXVAMGIIQVFQ-UHFFFAOYSA-N	311.297	0.422	0	40	DCAB	
COCCNC(=O)Cn1ncc2ccc(OC)c(OC)c2c1=O	61717503	PEQRQOKMNPYMMC-UHFFFAOYSA-N	321.333	0.176	0	40	DCAB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)NCC(=O)O)c1	3249271	OQCNYZAIDKEDIB-UHFFFAOYSA-N	314.363	0.532	0	40	DCAB	
CCN(Cc1ccccc1)C(=O)CNC(=O)CC[S@](C)=O	89969274	BBSMNQLTSMLNJP-OAQYLSRUSA-N	310.419	0.920	0	40	DCAB	
CCC(CC)NC(=O)[C@H](C)N1CCN(c2cnn(C)c2)C(=O)C1	89943163	KVZHEXLKOPYUSH-LBPRGKRZSA-N	321.425	0.762	0	40	DCAB	
Cc1ccc2nc(CN(CC(N)=O)CC(C)C)cc(=O)n2c1	44898688	ADUKPPFXDZAOFX-UHFFFAOYSA-N	302.378	0.946	0	40	DCAB	
CNC(=O)CN(C)S(=O)(=O)CCn1cnc2ccccc21	10512759	UYLDIHRAGQUYKI-UHFFFAOYSA-N	310.379	0.044	0	40	DCAB	
O=C1[C@@H]2Cc3ccccc3CN2C(=O)N1[C@H]1CCS(=O)(=O)C1	4043973	WPKUKLQILSUIFX-STQMWFEESA-N	320.370	0.563	0	40	DCAB	biogenic
CCOC(=O)C1=NO[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12	18169736	ABFHOVXTVRLVQZ-CMPLNLGQSA-N	302.286	0.802	0	40	DCAB	
COc1ccc(C(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1	6661739	AFPWNOXPJDIJKH-UHFFFAOYSA-N	303.318	0.023	0	40	DCAB	
COC(=O)[C@H](CSC(=O)C(C)(C)CO[N+](=O)[O-])NC(C)=O	68605765	GJSIRLYCROOBFE-QMMMGPOBSA-N	322.339	0.158	0	40	DCAB	
Cc1cc(=O)n(C)cc1NC(=O)Cc1ccc(-n2cnnn2)cc1	78976425	ALRRNDDJFXCUBI-UHFFFAOYSA-N	324.344	0.851	0	40	DCAB	
C[C@H](NC(N)=O)C(=O)N[C@@H]1CCN(c2ccc(F)cc2F)C1	71883530	VXRLGLDBQHRKSI-WCBMZHEXSA-N	312.320	0.717	0	40	DCAB	
CC[C@H]1CN(C(=O)C2(C(=O)NC)CCC2)CCN1CCOC	84736487	FYOGXOVVZCCTDD-ZDUSSCGKSA-N	311.426	0.472	0	40	DCAB	
CN1C[C@@H](C(=O)N[C@@H]2CCN(Cc3ccccc3)C2=O)CC1=O	95956342	YFHUAEIPKAVAMS-UONOGXRCSA-N	315.373	0.382	0	40	DCAB	
CCO[C@@H]1C[C@@H](NC(=O)NCc2nnc3n2CCC3)[C@@H]1OC	95942777	ZJQVNNCSHSUDNH-BREBYQMCSA-N	309.370	0.216	0	40	DCAB	
COc1ccnc(N2CCC[C@H]2C(=O)N2CCN(C)CC2)n1	75123751	QHXWCWCNDSIEFG-LBPRGKRZSA-N	305.382	0.228	0	40	DCAB	
Cc1ccccc1C(=O)NCc1nnc(SCC(N)=O)n1C	409155262	QGSPPKBDRGUOFX-UHFFFAOYSA-N	319.390	0.631	0	40	DCAB	
O=C(O)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)N1CCC2(CC1)OCCO2	35898207	OVXSTZJSRAFVMV-RHYQMDGZSA-N	309.318	0.006	0	40	DCAB	
Cc1cc(CCC(N)=O)nc([C@H]2CCCN2S(C)(=O)=O)n1	72366379	HHTDAKJMMQHOIW-LLVKDONJSA-N	312.395	0.299	0	40	DCAB	
COc1ccc(CNC(=O)C(=O)Nc2c[nH]ccc2=O)cc1	49549802	WDSKJESXXIJCOD-UHFFFAOYSA-N	301.302	0.638	0	40	DCAB	
Cc1ccc2nnc(C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)nc2c1	46088944	PLMXITWKNRMMEG-SNVBAGLBSA-N	320.374	0.592	0	40	DCAB	
O=C(c1ccncc1)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1	96054437	GSFHSHQCHYAJOM-KGLIPLIRSA-N	311.345	0.601	0	40	DCAB	
COC(=O)c1ccc(CNC(=O)CSc2nncn2C)o1	96191860	CULANHZJOGDFCG-UHFFFAOYSA-N	310.335	0.603	0	40	DCAB	
Cc1cc(CN2C[C@@H]3COC[C@]3(CNC(=O)N(C)C)C2)no1	96108302	MKVIMJQRFCBCTJ-DOMZBBRYSA-N	308.382	0.703	0	40	DCAB	
C[C@@H](CNC(=O)[C@@H]1COCCN1CC1CCC1)c1nncn1C	332916196	XZYLHAAWLFCSAG-JSGCOSHPSA-N	321.425	0.536	0	40	DCAB	
Cc1cc(C(=O)NC[C@H](C)N2CCOCC2)n2nccc2n1	257243227	IFYOIUYPFOMSPW-LBPRGKRZSA-N	303.366	0.488	0	40	DCAB	
Cc1noc(C)c1CCC(=O)N1CC[C@@H]2NC(=O)CO[C@H]2CC1	257230956	GEPIXHKIWYKZCW-KBPBESRZSA-N	321.377	0.730	0	40	DCAB	
CNC(=O)[C@@]1(C)CN(C(=O)c2cc(CC(C)C)nn2C)CCO1	257335108	YIRUHYZXWLIFLU-MRXNPFEDSA-N	322.409	0.596	0	40	DCAB	
CO[C@@H]1COC[C@@H](CNC(=O)COc2cccc(F)c2)[C@@H]1O	585285881	SWNDXCDFPDILMU-YVLXSGLVSA-N	313.325	0.343	0	40	DCAB	
COC[C@]1(CC(=O)N(C)C)CN(Cc2c(C)n[nH]c2C)CCO1	585276124	MEHQIZNSYXCJMI-INIZCTEOSA-N	324.425	0.722	0	40	DCAB	
CC(C)NC(=O)c1cn2c(n1)[C@H](C)N(C(=O)CCN(C)C)CC2	585096495	QHBOCBYPNIKOCX-LBPRGKRZSA-N	321.425	0.876	0	40	DCAB	
CO[C@@]1(CCC(N)=O)CCCN(C(=O)c2cncnc2C)C1	585278969	XIEUGVUCUBWABC-OAHLLOKOSA-N	306.366	0.672	0	40	DCAB	
C[C@@H](NC(=O)Nc1cn[nH]c1)c1ccc(S(N)(=O)=O)cc1	43160373	BNRPZFRDNZAFBL-MRVPVSSYSA-N	309.351	0.940	0	40	DCAB	
CC(=O)N(CC(=O)O)C[C@H]1CN(C(=O)CC(C)C)CCO1	681942425	AHDGSXOTHHKJJI-GFCCVEGCSA-N	300.355	0.193	0	40	DCAB	
CCOC(=O)C1CCN(Cc2nc3c(cnn3C)c(=O)[nH]2)CC1	54417596	ONYDGBQUVFRYGJ-UHFFFAOYSA-N	319.365	0.432	0	40	DCAB	
Cc1nsc(N2CCC(NS(=O)(=O)C3CC3)CC2)n1	1888865588	BIJQRJBQEILWGS-UHFFFAOYSA-N	302.425	0.897	0	40	DCAB	
CC(C)N1CCC(NC(=O)[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)O)CC1	17031723	FOPIUUQCEONBBN-RQJABVFESA-N	308.378	0.630	0	40	DCAB	
CNC(=O)[C@@]1(n2cccn2)CCCN(Cc2cnn(C)c2C)C1	2055772727	UXLYLFBSGDBMHX-MRXNPFEDSA-N	316.409	0.662	0	40	DCAB	
Cc1cc(OC2CN(C(=O)c3cscn3)C2)n2ncnc2n1	618255286	AOVBAHDFZYWMFF-UHFFFAOYSA-N	316.346	0.793	0	40	DCAB	
Cn1cnc2c(N3CCC(N4CC[C@H](O)C4)CC3)ncnc21	664600117	DNVIURQZGVKLBG-LBPRGKRZSA-N	302.382	0.399	0	40	DCAB	
O=C(Cn1cnnn1)N1CCCN(Cc2ccccc2F)CC1	69743017	QZGXUKIAQFZPMZ-UHFFFAOYSA-N	318.356	0.547	0	40	DCAB	
Cc1cc(NC(=O)C2CCN(S(C)(=O)=O)CC2)n(C)n1	46015858	GUTIKXSBGAGNRT-UHFFFAOYSA-N	300.384	0.339	0	40	DCAB	
CC(=O)N[C@](C)(C(=O)N1CCC[C@H](n2cncn2)C1)C1CC1	75602637	IOIZXWCOVOPRKS-ZFWWWQNUSA-N	305.382	0.746	0	40	DCAB	
COC(=O)c1oc(CN2CCN(CC(=O)N(C)C)CC2)cc1C	46503092	IDTFEPPPEBEEBQ-UHFFFAOYSA-N	323.393	0.580	0	40	DCAB	
O=C1C[C@H](n2nnn(-c3cccc(O)c3)c2=S)[C@H]2CO[C@H]1O2	103006497	QDNHPNDNFFYSOS-WCQGTBRESA-N	320.330	0.759	0	40	DCAB	
O=C(/C=c1/[nH]c(=O)/c(=C/c2cccnc2)s1)c1ccncc1	104548799	BMMNHAPMXNAORU-SFGFDRCGSA-N	309.350	0.719	0	40	DCAB	
CCN1CCN([C@@H](C)CNC(=O)c2ccc(N(C)C)nc2)CC1	71841805	RRGVPTPATNBUIA-AWEZNQCLSA-N	319.453	0.903	0	40	DCAB	
Cc1cc(CN(C)C(=O)[C@H]2CCCCN2S(C)(=O)=O)no1	25137757	XMXLLKGHAQISJO-GFCCVEGCSA-N	315.395	0.756	0	40	DCAB	
C[C@@H](Cn1cccn1)NC(=O)c1cccnc1N1CCOCC1	44951846	RIMPKAZOUKQQEI-ZDUSSCGKSA-N	315.377	0.933	0	40	DCAB	
O=C(Nc1nnn[nH]1)c1cccc(S(=O)(=O)N2CCCC2)c1	10386621	QFSZPBNQNRTBCV-UHFFFAOYSA-N	322.350	0.237	0	40	DCAB	
C[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)NC(N)=O)C1=O	3572797	XFCHAVSXYSTRSF-CYBMUJFWSA-N	324.724	0.302	0	40	DCAB	
Cc1ccccc1NC(=O)/C=c1\[nH]c(=O)/c(=C\C(=O)O)s1	5242795	NPUSNNQZOKYPQD-QXZILWSFSA-N	304.327	0.029	0	40	DCAB	
CC(C)NC(=O)CNC(=O)CCn1c(=O)n(C)c2ccccc21	14312344	MXRZFOKYBKBSNY-UHFFFAOYSA-N	318.377	0.371	0	40	DCAB	
CCOC(=O)C1=C(COC(=O)c2cc(C)no2)NC(=O)N[C@H]1C	5565938	GAMZYHSXIOOLAW-QMMMGPOBSA-N	323.305	0.658	0	40	DCAB	
O=C(CCn1[nH]c(=O)c2ccccc2c1=O)NCc1ccco1	7124118	GSYDJNGBMNLUSU-UHFFFAOYSA-N	313.313	0.989	0	40	DCAB	
Cc1cnn(C[C@@H]2CN(CC(=O)Nc3nncs3)CCO2)c1	69491923	VLFUSBSMQLKUAT-NSHDSACASA-N	322.394	0.383	0	40	DCAB	
C[C@H](Oc1ccc(-n2cnnn2)cc1)C(=O)N1CCOCC1	27976114	WDJPZKWVHAMHKH-NSHDSACASA-N	303.322	0.288	0	40	DCAB	
O=C(CNc1cc(N2CCC[C@@H]2CO)ncn1)N1CCCC1	72276045	OKBVPPWUHSSSQB-GFCCVEGCSA-N	305.382	0.472	0	40	DCAB	
CC[C@H](O)CN1CCN(C(=O)c2cn(C)nc2SC)CC1	95458635	JNAFMDNATJZKAW-NSHDSACASA-N	312.439	0.671	0	40	DCAB	
C[C@H]1Oc2ccccc2N(CC(=O)N(C)CCC(=O)O)C1=O	95970535	NZHQRQNKGJELAC-SNVBAGLBSA-N	306.318	0.734	0	40	DCAB	
COC(=O)Cn1ncc2c(N3C[C@@H](C)N(C)C[C@@H]3C)ncnc21	95982745	OGAQZQPMILBQSQ-MNOVXSKESA-N	318.381	0.528	0	40	DCAB	
COc1cnc(C(=O)N(CC2CC2)C[C@H]2CN(C)CCO2)nc1	551900278	GPPSKDWEVIYZCX-CQSZACIVSA-N	320.393	0.668	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)NCc1ccc(F)cc1F	38488389	UYOQXBCDYONUIG-UHFFFAOYSA-N	309.272	0.509	0	40	DCAB	
CCC(=O)N1CCN(c2ccc(-n3cnnc3)cc2N)CC1	70461871	ICIPVZQPHVAVPI-UHFFFAOYSA-N	300.366	0.908	0	40	DCAB	
CS(=O)(=O)c1c[nH]nc1C1CCN(c2ncccn2)CC1	72356584	FOYSNLDDAIWBSE-UHFFFAOYSA-N	307.379	0.987	0	40	DCAB	
COCCN1C[C@H]2CN(Cc3ccc(OC)nc3)CCN2C1=O	85436250	IKOWOOTYLDKMPI-CQSZACIVSA-N	320.393	0.658	0	40	DCAB	biogenic,in-vitro
C[C@H](O)CN1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CC1	85467244	QYJIDEOQQLHOSV-JTQLQIEISA-N	320.361	0.652	0	40	DCAB	
CS(=O)(=O)N[C@H]1CN(Cc2nccs2)[C@@H]2CCCO[C@H]12	96186853	VNNVAXSGDLVYMA-HOSYDEDBSA-N	317.436	0.424	0	40	DCAB	
Cc1nccc(C(=O)N[C@@H]2CCC[C@@H](N3CCCC3)[C@@H]2O)n1	257262907	LNOKVLVHWHQOPU-BPLDGKMQSA-N	304.394	0.893	0	40	DCAB	
COC(=O)[C@]1(C)CN(C(=O)NCCc2ccnn2C)C[C@H]1C	252478248	AGNLHEOIHIYMFB-IAQYHMDHSA-N	308.382	0.803	0	40	DCAB	
CN(C(=O)c1ccc(=O)[nH]n1)[C@@H]1CCCN(c2ccccn2)C1	257310538	UFMPGXWZINLPTK-GFCCVEGCSA-N	313.361	0.906	0	40	DCAB	
CS(=O)(=O)NCC[C@H]1CN(Cc2ccco2)Cc2ccnn21	585112775	WFAKTBDBMONBJV-ZDUSSCGKSA-N	324.406	0.972	0	40	DCAB	
CC(=O)N1CCC[C@]1(CO)CC(=O)NCCn1nc(C)cc1C	585280167	BWNSBMYAHATZJK-MRXNPFEDSA-N	322.409	0.380	0	40	DCAB	
CNC(=O)[C@@H]1COC2(CN(Cc3ccoc3)C2)CN1CC1CC1	585109363	LZKDTDCQRWKHCI-HNNXBMFYSA-N	319.405	0.691	0	40	DCAB	
CCNC(=O)N1CCN(C(=O)c2cccc(C(=O)OC)c2)CC1	69780252	SOYLWOUPWOHICK-UHFFFAOYSA-N	319.361	0.961	0	40	DCAB	
O[C@H](COC[C@@H]1CCCO1)CN1CCC[C@@H]1Cn1cccn1	69893049	KRSKZRVPBPTOCK-PMPSAXMXSA-N	309.410	0.904	0	40	DCAB	
Cc1noc(COC(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)n1	102717848	WJGFKRYRHAQBJI-AOOOYVTPSA-N	305.290	0.372	0	40	DCAB	
O=C(c1ccncc1Br)N1CCS(=O)(=O)CC1	95418448	OGVPUCZYPJGMRW-UHFFFAOYSA-N	319.180	0.715	0	40	DCAB	
COCC(=O)Nc1c2c(nn1C(C)(C)C)CS(=O)(=O)C2	5077878	TYOPOLCWLSIFLN-UHFFFAOYSA-N	301.368	0.651	0	40	DCAB	
CN(C)C(=O)[C@]1(C)CN(Cc2cnc(N(C)C)nc2)CCO1	19746863	MYYIQFYCQDIJLH-HNNXBMFYSA-N	307.398	0.222	0	40	DCAB	
COc1ncc(C(=O)NCc2nc(C3CCOCC3)no2)cn1	575605999	IXAQCLDDUIMYCV-UHFFFAOYSA-N	319.321	0.692	0	40	DCAB	
NS(=O)(=O)c1ccc(OCCOC(=O)[C@H]2CCCO2)cc1	21443443	KVOYSPBDMQKPMG-GFCCVEGCSA-N	315.347	0.435	0	40	DCAB	
O=C(NCc1cc(F)ccc1Br)[C@@H]1C[C@H](O)CN1	38039482	MBZFJPBBFNLXFS-ONGXEEELSA-N	317.158	0.927	0	40	DCAB	
CCSCC(=O)N1C[C@@H]2OCCN(CCCOC)[C@H]2C1	2056223797	BUZOBWRWBAECIF-STQMWFEESA-N	302.440	0.688	0	40	DCAB	
CCOCCC(=O)N1C[C@@H]2OCCN(c3ccccn3)[C@H]2C1	2056225222	ITKJRMNTAKWNKU-KBPBESRZSA-N	305.378	0.924	0	40	DCAB	
Cc1cc(C)c(S(=O)(=O)NCCN2CCNCC2)c(C)c1	19680853	BHSILHAHHPSETH-UHFFFAOYSA-N	311.451	0.795	0	40	DCAB	
Cc1cccc(C(=O)N2CCCN(CC(=O)N(C)C)CC2)n1	40092021	WAAWIABDKJSKQF-UHFFFAOYSA-N	304.394	0.626	0	40	DCAB	
O=C(NCc1ccc2c(c1)OCO2)C(=O)NCc1ccco1	3061029	GHTIUUWGJDQMLP-UHFFFAOYSA-N	302.286	0.941	0	40	DCAB	
COCCn1c(SCC(=O)NC(N)=O)nc2ccccc21	2621207	ROONIOLECKPQFT-UHFFFAOYSA-N	308.363	0.970	0	40	DCAB	
CCc1nc(CS(=O)(=O)[C@H](C)C(=O)NCCOC)cs1	32929959	JIMKTODVOQVQRI-SECBINFHSA-N	320.436	0.771	0	40	DCAB	
Cc1nnc(CN2CCC(NC(=O)c3cnn(C)c3)CC2)n1C	52904408	DVMJEPVGBZYEMP-UHFFFAOYSA-N	317.397	0.251	0	40	DCAB	
Cc1cccc(CN2CCN([C@@H]3CS(=O)(=O)C[C@@H]3O)CC2)c1	22090856	PLUDNYGWQNDGBG-CVEARBPZSA-N	324.446	0.271	0	40	DCAB	
COC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1cc2ccccc2[nH]1	25023825	ZVEXHNPBLUMVPG-CYBMUJFWSA-N	315.329	0.672	0	40	DCAB	
CC(C)C[C@H](CNc1ccc2nnnn2n1)N1CCOCC1	26146262	NZWKJJSOMPORQB-GFCCVEGCSA-N	305.386	0.678	0	40	DCAB	
C[C@@H](NC(=O)OCc1ccccc1)C(=O)O[C@H]1CC(=O)NC1=O	100497698	FMOLHLGOVAJYMK-KOLCDFICSA-N	320.301	0.260	0	40	DCAB	
CCN(Cc1ccccc1)C(=O)COC(=O)[C@H]1CCC(=O)N1	3272859	UOJAHHZTHOANCQ-CYBMUJFWSA-N	304.346	0.857	0	40	DCAB	
Cc1nc2ccccc2c(=O)n1C[C@@H](O)CN1CCOCC1	28920519	KBKRTEUREGNSIL-ZDUSSCGKSA-N	303.362	0.398	0	40	DCAB	
COc1ccc(CNC(=O)CNC(=O)C[C@@H]2CCCO2)cc1	64742515	UDGNRUNGWNZSPO-AWEZNQCLSA-N	306.362	0.997	0	40	DCAB	
O=C(CCCN1C(=O)c2ccccc2C1=O)O[C@@H]1CCOC1=O	5020688	SHTUYJIZJVHBJE-GFCCVEGCSA-N	317.297	0.922	0	40	DCAB	
NC(=O)[C@H]1CCN(CC(=O)NCCCCc2ccccc2)C1	65553233	XBNOYNMJBQVJEU-HNNXBMFYSA-N	303.406	0.933	0	40	DCAB	
Cn1c(=O)c2c(-c3ccccc3)n(NC(N)=O)cc2n(C)c1=O	5348585	PJNMMDQQWSNZCO-UHFFFAOYSA-N	313.317	0.328	0	40	DCAB	
NC(=O)[C@@H]1COCCN1Cc1nnc(-c2ccc(F)cc2)o1	92230171	HAARWUAEEKCRGW-NSHDSACASA-N	306.297	0.562	0	40	DCAB	
CCOC(=O)C1=NN[C@@]2(CC(=O)N(c3ccc(C)cc3)C2=O)C1	4889168	NBXUNGWBJHGRGB-MRXNPFEDSA-N	315.329	0.910	0	40	DCAB	
CCc1nnc2n1C[C@H](NC(=O)CCc1cnn(C)c1)CC2	97198251	KPHKJOKNUXWNBI-GFCCVEGCSA-N	302.382	0.638	0	40	DCAB	
COCCOc1ccc(NC(=O)N[C@H]2CCC[C@H]2C(N)=O)cn1	76069215	KWQYFMMJLSGDNE-NEPJUHHUSA-N	322.365	0.882	0	40	DCAB	
CCCc1nn(Cc2ccc(S(=O)(=O)N(C)C)o2)c(=O)o1	84759078	WAPLKROUDPBSBV-UHFFFAOYSA-N	315.351	0.680	0	40	DCAB	
C/C=C/C[S@@](=O)CC(=O)N[C@H](C)C(=O)N1CCCCC1	95417645	JWOQHTMMVRLFEA-BLXFMOTFSA-N	300.424	0.828	0	40	DCAB	
CN(Cc1ccc(C(N)=O)cc1)CC1CCN(CCO)CC1	89351059	VKWIMKJSXBXJEV-UHFFFAOYSA-N	305.422	0.922	0	40	DCAB	
COc1ccnc(N2CCO[C@H](Cn3nc(C)nc3C)C2)n1	75128649	UTSIDYBDQPVENZ-LBPRGKRZSA-N	304.354	0.599	0	40	DCAB	
Cc1ccc(NC(=N)NC(=N)NC(=O)c2nccnc2N)cc1	3850486	LXNQQDQMLPWPAM-UHFFFAOYSA-N	312.337	0.668	0	40	DCAB	biogenic
O=C(Nc1c[nH]c(=O)[nH]c1=O)c1ccc(N2CCCCC2)nn1	75172680	XMXXXSNXQSWJTK-UHFFFAOYSA-N	316.321	0.096	0	40	DCAB	
CC(C)NC(=O)NC[C@H]1OC[C@@H](NCc2ccccn2)[C@@H]1O	77264875	MKAYCIKXSUEMGV-MCIONIFRSA-N	308.382	0.007	0	40	DCAB	biogenic,in-vitro
O=C(NCCN1CCS(=O)(=O)CC1)c1ccc2[nH]cnc2c1	77171486	XBKUFFIVKVBQNU-UHFFFAOYSA-N	322.390	0.023	0	40	DCAB	
CC[C@@H](C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NCCO	217456929	UFZRAVJCDQYQJF-SECBINFHSA-N	316.379	0.866	0	40	DCAB	
O=C1COc2ccc(C(=O)NC[C@@H]3CNCCCO3)cc2N1	571999502	GFSPQJCSIXLDQU-NSHDSACASA-N	305.334	0.126	0	40	DCAB	
CCN1CC2(C1)CN(C(=O)c1cccnc1)C[C@H]1C[C@@H](O)CN12	514290136	UIFRMHJCCKYFBF-HUUCEWRRSA-N	316.405	0.047	0	40	DCAB	biogenic,in-vitro
CNC(=O)[C@H]1C[C@@H]2CCN(Cc3cccnc3OC)C[C@H]2O1	96042746	ZEQXASBYTWJBFC-IACUBPJLSA-N	305.378	0.816	0	40	DCAB	
CC(C)Cn1ncnc1CN1CCC[C@H]1C(=O)N1CCOCC1	96497114	HAPXSPJGTKUYHQ-AWEZNQCLSA-N	321.425	0.757	0	40	DCAB	
Cn1cccc1C(=O)NCc1cnc2n1CCN(C(N)=O)CC2	96197074	IUKRAKYVMWZRIQ-UHFFFAOYSA-N	316.365	0.088	0	40	DCAB	
CC1(C(=O)NC[C@@H]2CCCC[C@H]2NS(C)(=O)=O)COC1	332468921	MMNYSEIMVPVKGJ-WDEREUQCSA-N	304.412	0.247	0	40	DCAB	
CC(=O)NCC(=O)N1CC2(CCN(Cc3csc(C)n3)C2)C1	96070828	SAUOCWFENNXPJO-UHFFFAOYSA-N	322.434	0.622	0	40	DCAB	
COc1ccc([C@@H]2CNCCN2C(=O)CN2CCCC2=O)cc1	257304109	SKCWPCDMENPYPO-HNNXBMFYSA-N	317.389	0.791	0	40	DCAB	
CN(C[C@]1(O)CCCN(c2ncccn2)C1)C(=O)c1ccon1	257340243	ZFDZQCKAJMLHKR-OAHLLOKOSA-N	317.349	0.568	0	40	DCAB	
COc1ccccc1CN1CCN(C(C)=O)C[C@@H]1C(=O)N(C)C	257271451	MYJWPHLMIXIBKP-OAHLLOKOSA-N	319.405	0.816	0	40	DCAB	
Cc1ccc(NC(=S)N(C)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1	575421253	NXYQBFFVSYJLPS-RYUDHWBXSA-N	314.432	0.782	0	40	DCAB	
CC(=O)N1CCC[C@@]1(CO)CC(=O)N(C)Cc1cc(C)on1	585281558	ZHVLFHUFUOSCCL-HNNXBMFYSA-N	309.366	0.705	0	40	DCAB	
CN(C)C/C=C/C(=O)N1CCO[C@](CO)(Cc2ccccc2)C1	585289009	CTVSXVLFOMRGKW-AHKGRUIUSA-N	318.417	0.937	0	40	DCAB	
COCCN1CCN(Cc2nc(-c3cccnc3)no2)CC1	69624485	QWMIPOVYSBBZOS-UHFFFAOYSA-N	303.366	0.896	0	40	DCAB	
CCc1ccc(S(=O)(=O)N2CCN(C[C@H](C)O)CC2)s1	85467179	RTBYIBLUYITFJZ-NSHDSACASA-N	318.464	0.998	0	40	DCAB	
Cc1[nH]ncc1CCCNC(=O)N[C@@H]1CCS(=O)(=O)C1	65437018	YHNAOMWZOIUVDQ-LLVKDONJSA-N	300.384	0.137	0	40	DCAB	
CCS(=O)(=O)c1ccc(C(=O)N2CCNC(=O)[C@H]2C)cc1	11694215	DMTPHLLJGLRAGB-SNVBAGLBSA-N	310.375	0.441	0	40	DCAB	
O=c1[nH]c2ccc(S(=O)(=O)N3CCSCC3)cc2o1	11689637	LOZZSUUTDZTCRE-UHFFFAOYSA-N	300.361	0.859	0	40	DCAB	
CN1C[C@@H](C(=O)N2CCC[C@H](Oc3cnccn3)C2)CC1=O	225475447	VEASELGWAUQJGP-RYUDHWBXSA-N	304.350	0.325	0	40	DCAB	
O=C(NC1CCN([C@H]2CCS(=O)(=O)C2)CC1)c1ccoc1	390831690	UFGXHQGJTACICE-ZDUSSCGKSA-N	312.391	0.661	0	40	DCAB	
Cc1nn(-c2ccc3nncn3n2)c(N)c1[C@H](O)C(F)(F)F	101733894	VTSYRMMTKZSYIB-VIFPVBQESA-N	313.243	0.796	0	40	DCAB	
CC[C@@H](c1nnnn1Cc1ccco1)N1CCC(C(N)=O)CC1	413442	SDVJXFQMXKOPJD-ZDUSSCGKSA-N	318.381	0.963	0	40	DCAB	
C[C@H](C(=O)NCc1cccnc1N1CCOCC1)n1cncn1	29957729	UCUGNTDYZYOBSH-GFCCVEGCSA-N	316.365	0.387	0	40	DCAB	
c1cc2nnnn2nc1NCC1(N2CCOCC2)CCCCC1	22405592	DWLVZZNCTNUOHA-UHFFFAOYSA-N	317.397	0.966	0	40	DCAB	
Cc1cc(CNC(=O)CN2CCN(CCO)CC2)ccc1F	42287259	XDLZFFKLLDTSBN-UHFFFAOYSA-N	309.385	0.360	0	40	DCAB	
NC(=O)[C@@H]1CCCN(C(=O)CN2CCc3ccccc3C2)C1	25408574	KVMDCDVAFSFAFK-OAHLLOKOSA-N	301.390	0.769	0	40	DCAB	
CC(=O)N1CCCN(C(=O)c2cnn(C)c2-n2cccc2)CC1	44869677	JDVWNWHOIIAWCD-UHFFFAOYSA-N	315.377	0.905	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N[C@H](C)Cc1ccco1	44913014	CMXMLPSAUHICLC-SECBINFHSA-N	305.334	0.645	0	40	DCAB	
CC(=O)N1CCN([C@@H](C)C(=O)NCCc2cccs2)CC1	36390169	MBBMNGZUFLCMFV-LBPRGKRZSA-N	309.435	0.959	0	40	DCAB	
CN(C)[C@H](CNC(=O)[C@H]1CCCN(C(N)=O)C1)c1ccco1	48289069	QDSXEIZVLRBDIT-NWDGAFQWSA-N	308.382	0.789	0	40	DCAB	
Cc1nc(Nc2ncccn2)cc([C@@H]2CCCN2C(=O)CO)n1	72360383	XSXBRLHWFAHPPF-LBPRGKRZSA-N	314.349	0.974	0	40	DCAB	
O=C(O)CCc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1	13248441	BHFQXIWUFWXFEN-UHFFFAOYSA-N	313.375	0.849	0	40	DCAB	
COCCN1CCN(CCc2nc3ccccc3c(=O)[nH]2)CC1	69654049	NJMVSIYZOLONQE-UHFFFAOYSA-N	316.405	0.730	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1cc2ccccc2oc1=O	4333221	GXHPTPOTMDEDID-JTQLQIEISA-N	307.327	0.710	0	40	DCAB	
CC(=O)N1CCCN(C(=O)NCCNc2cnccn2)CC1	65439784	ZMKDOWIGUFCBKO-UHFFFAOYSA-N	306.370	0.152	0	40	DCAB	
COC[C@]1(C)NC(=O)N(CC(=O)Nc2cccc(OC)c2)C1=O	66084264	AIRJTXVKLVPJBL-HNNXBMFYSA-N	321.333	0.591	0	40	DCAB	
COC(=O)CNC(=O)c1ccc2c(c1)NC(=O)[C@H]1CCCN21	9364115	AWNBBJRLBRCIOR-GFCCVEGCSA-N	303.318	0.510	0	40	DCAB	
NC(=O)[C@H]1CSCCN1S(=O)(=O)c1ccccc1F	95461747	PTDOYEUOMVGEDT-SECBINFHSA-N	304.368	0.417	0	40	DCAB	
Cc1nn(C)c(C)c1CC(=O)N1CCN([C@H]2CCC[C@H]2O)CC1	89505727	IEKSBWHLPOVXPY-JKSUJKDBSA-N	320.437	0.637	0	40	DCAB	
CS(=O)(=O)NC[C@H]1CN(Cc2ccccn2)Cc2ccnn21	306133744	MUEILGCVUHHCEI-AWEZNQCLSA-N	321.406	0.384	0	40	DCAB	
NC(=O)c1cccc2c1CCN(C[C@@H](O)CC1(O)CCC1)C2	528561933	VDNXSCMUOCVMJS-ZDUSSCGKSA-N	304.390	0.810	0	40	DCAB	
CCn1ncc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)c1C(N)=O	36610947	JKEOJYLVOZMOHJ-IFFSRLJSSA-N	318.333	0.463	0	40	DCAB	
CC(C)C[C@@H](NCc1cnc(N2CCOCC2)nc1)C(=O)O	218755298	LEIGJPCVJYNGAA-CYBMUJFWSA-N	308.382	0.902	0	40	DCAB	
C[C@@H]1C[C@H]1C(=O)NCC1(NC(=O)Cc2cnn(C)c2)CCC1	1062436829	YRYZETREUOWAMQ-DGCLKSJQSA-N	304.394	0.774	0	40	DCAB	
C[C@H](O)CNS(=O)(=O)CC1CN(C(=O)c2ccccc2)C1	521398248	IGXNZCXCTXDFGJ-NSHDSACASA-N	312.391	0.059	0	40	DCAB	
O=C(NCc1nc2ccccc2[nH]1)NC[C@@H]1CCS(=O)(=O)C1	43027240	JNJHGUYSVKXWJI-JTQLQIEISA-N	322.390	0.797	0	40	DCAB	
COc1cccc(C(=O)NCCN2CCN(C)CC2)c1OC	42002955	QCLXDJKLBWBVKR-UHFFFAOYSA-N	307.394	0.681	0	40	DCAB	
COc1ccc(CCN(CC(=O)O)S(C)(=O)=O)cc1OC	225317480	KYPOXABLIMUZKN-UHFFFAOYSA-N	317.363	0.593	0	40	DCAB	
CC(C)NC(=O)N1CC[C@@H]2CN(S(C)(=O)=O)CCO[C@@H]2C1	96249836	BZGFOPMKVCAPTK-VXGBXAGGSA-N	319.427	0.087	0	40	DCAB	
C[C@@H]1CN(CCNc2ncnc3c2cnn3CCO)C[C@@H](C)O1	97200128	HHGZNYLJYUVLHW-VXGBXAGGSA-N	320.397	0.340	0	40	DCAB	
COCC(=O)N1CC[C@H](OC)[C@H]2CN(Cc3ccco3)C[C@H]21	96109502	TUXAUSZIBGTEHT-ZNMIVQPWSA-N	308.378	0.974	0	40	DCAB	
COc1cccc(CC(=O)NC[C@@H]2Cn3nncc3CO2)c1	96199139	NSOICFXEPPTQOE-CQSZACIVSA-N	302.334	0.544	0	40	DCAB	
CN1CCC(N2C[C@@H](O)[C@H](NC(=O)c3cscn3)C2)CC1	257260761	LEFUKUCXYPEWOH-DGCLKSJQSA-N	310.423	0.012	0	40	DCAB	
CN1CCN([C@@H]2CN(C(=O)c3cccc(F)c3)C[C@H]2O)CC1	257222643	DUDXDRWVJCRIEI-HUUCEWRRSA-N	307.369	0.258	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@]12CCN(C(=O)C1CCC1)C[C@@H]2O	257206161	BCCOYJHIIZUAGA-JSGCOSHPSA-N	316.423	0.174	0	40	DCAB	
CC(=O)N[C@@H]1CO[C@@H]2CCCN(C(=O)CC3CC3)[C@@H]2C[C@@]1(C)O	257339534	ZCDAAHWTHOOXNQ-KCYZZUKISA-N	324.421	0.822	0	40	DCAB	
CC(C)(C(=O)N1CCO[C@H](c2cccc(N)n2)C1)n1cncn1	257248829	JFKFFTAMURWGCK-LBPRGKRZSA-N	316.365	0.591	0	40	DCAB	
CC(C)S(=O)(=O)N1C[C@H]2OC[C@H](CN3CCCC3)[C@H]2C1	575402825	CMGBEDLKUDEYDH-BFHYXJOUSA-N	302.440	0.767	0	40	DCAB	
COCC(=O)N1CC2(CC[C@@H](CNC(=O)CC3CC3)CO2)C1	575406905	XPJMGBGLQLTDSI-ZDUSSCGKSA-N	310.394	0.557	0	40	DCAB	
O=C(c1cnc[nH]1)N1CCO[C@@](CO)(Cc2ccccc2F)C1	585275850	KHNLCUGHFCMZRS-INIZCTEOSA-N	319.336	0.995	0	40	DCAB	
CN1CCN(C(=O)[C@@H](Cc2ccccc2)n2cnnn2)CC1	54455489	OBAKYFPPUCCPDU-CQSZACIVSA-N	300.366	0.231	0	40	DCAB	
O=C1NC(=O)[C@H](CC(=O)N2CCC[C@H]2Cc2ccc(F)cc2)N1	65501026	NMBMVNHSCQBWLO-STQMWFEESA-N	319.336	0.957	0	40	DCAB	
CC(C)[C@@H]1C(=O)NCCN1C(=O)[C@@H](C)NC(=O)C1CCCC1	66653223	AKCWUKGVIPBAIQ-DGCLKSJQSA-N	309.410	0.664	0	40	DCAB	
C[C@H](CNC(=O)Cn1nc2n(c1=O)CCCCC2)N(C)C1CC1	68216965	AJFPODRJUNZOOR-GFCCVEGCSA-N	321.425	0.370	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)N1CCC(S(C)(=O)=O)CC1	96098220	IAPDAHWCSODJFN-UHFFFAOYSA-N	322.408	0.489	0	40	DCAB	
CC(=O)N1CCCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1	40476670	GJDDXRKTBHFPBX-UHFFFAOYSA-N	324.402	0.864	0	40	DCAB	
O=C(NCCNC(=O)C1Oc2ccccc2O1)c1ccccn1	12204759	ZQJGGLQQXFHQJQ-UHFFFAOYSA-N	313.313	0.725	0	40	DCAB	
Cc1ccc2c(c1)N(CC(=O)N1CCOCC1)C(=O)[C@H](C)O2	15941290	YIGAPJWVPWGKDU-LBPRGKRZSA-N	304.346	0.968	0	40	DCAB	
Cn1ccc(NC(=O)CN2CCN(C3CCCC3)C(=O)C2)n1	19658884	JIRLUNHYLHTTIA-UHFFFAOYSA-N	305.382	0.445	0	40	DCAB	
Cc1ccc(N2C(=O)C[C@@H](SC[C@@H](N)C(=O)O)C2=O)cc1	19722836	NRIXCUZRSDFPGG-GHMZBOCLSA-N	308.359	0.772	0	40	DCAB	
CCCS(=O)(=O)NCCNc1ccc(-n2ccc(C)n2)nn1	19924020	DCNOVNDAYIUHHK-UHFFFAOYSA-N	324.410	0.712	0	40	DCAB	
COc1cc(/C=c2\sc3n(c2=O)CCN=3)cc(OC)c1O	5553043	MVSBBUPHUIRWLK-XFFZJAGNSA-N	306.343	0.095	0	40	DCAB	
CCc1cc(N2CCO[C@@H](C(=O)N3CCSCC3)C2)ncn1	1888834278	SGKAKIVVFUXLQH-CYBMUJFWSA-N	322.434	0.820	0	40	DCAB	
CN([C@H]1CCN(c2cc(C(F)(F)F)ncn2)C1)S(C)(=O)=O	1888843739	ZTHSXRZQLSASTH-QMMMGPOBSA-N	324.328	0.966	0	40	DCAB	
CC1CCN(C(=O)CN2CCN(c3ccncn3)CC2)CC1	1889098680	OQLNYUXOZQBPPY-UHFFFAOYSA-N	303.410	0.857	0	40	DCAB	
Cc1ccc(C(=O)N2CC[C@]3(COCC(=O)N(C)C3)C2)cn1	2037984899	QXGFUFFWXMXSOU-MRXNPFEDSA-N	303.362	0.711	0	40	DCAB	
COCCC(=O)N[C@@H]1CCc2onc(CN3CCOCC3)c2C1	2055732368	FIGSDKNVTCUHBW-GFCCVEGCSA-N	323.393	0.517	0	40	DCAB	
CCn1cc([C@@H]2C(C(N)=O)=C(C)Nc3nc(SC)nn32)cn1	20607160	YSVOYFQKIAMJEY-SNVBAGLBSA-N	319.394	0.991	0	40	DCAB	
Cc1csc(N2CCN(C(=O)C3=NN(C)C(=O)CC3)CC2)n1	30703055	XTANDVWLWDEYST-UHFFFAOYSA-N	321.406	0.708	0	40	DCAB	
Cc1cccc(OCCC(=O)N2CCO[C@@H](C(N)=O)C2)c1C	50853876	NXAVSMDYYOPPNJ-CQSZACIVSA-N	306.362	0.785	0	40	DCAB	
COc1ccc(OC)c(NC(C)=C2C(=O)NC(=O)NC2=O)c1	101033929	BKOFAIDYJABZMP-UHFFFAOYSA-N	305.290	0.756	0	40	DCAB	
CC(C)(CN(CCO)CCO)NS(=O)(=O)c1ccccc1	3179619	CYVICLMYNZPEBA-UHFFFAOYSA-N	316.423	0.030	0	40	DCAB	
O=C1C[C@@H](C(=O)N2CCCS2(=O)=O)CN1Cc1ccccc1	58214721	KQECQEDXKZLFRW-CYBMUJFWSA-N	322.386	0.597	0	40	DCAB	
C[C@H]1NC(C(=O)NC[C@@H]2CCCO2)=NN(c2ccccc2)C1=O	44911184	RHWUTMLTLBCVMS-YPMHNXCESA-N	316.361	0.620	0	40	DCAB	
Cc1cnc(NC(=O)CN(C)[C@@H]2CCS(=O)(=O)C2)s1	44910025	LSAFSHHNXUBLRQ-SECBINFHSA-N	303.409	0.509	0	40	DCAB	
C[C@H]1CN(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)C[C@@H](C)O1	15980298	QBWYLUBGDSEPGT-TXEJJXNPSA-N	323.393	0.877	0	40	DCAB	
CC(C)N1C(=O)N[C@]2(CCN(Cc3nc(C4CC4)no3)C2)C1=O	84597416	AGZUDFHWBRUGQL-HNNXBMFYSA-N	319.365	0.852	0	40	DCAB	
C[C@H](CCn1cncn1)NC(=O)[C@H]1CCCN(C(=O)C2CC2)C1	95408084	BOYJTNNNLLPPRL-OCCSQVGLSA-N	319.409	0.822	0	40	DCAB	
CN1C[C@@H](C(=O)NC2CCN(Cc3ccccn3)CC2)CC1=O	95954275	JZVUSLIQIOEYKA-ZDUSSCGKSA-N	316.405	0.641	0	40	DCAB	
COCCCNC(=O)[C@@H]1OCC(=O)N(C)[C@H]1c1ccccc1	72237979	XESXTBDYLAMSMA-LSDHHAIUSA-N	306.362	0.738	0	40	DCAB	
CC(=O)N1CCN(c2cc([C@@H]3CN(C)CCO3)nc(C)n2)CC1	72387153	VBYQQTFGLJYKKO-HNNXBMFYSA-N	319.409	0.457	0	40	DCAB	
Cn1ncc2c1CCC[C@@H]2NC(=O)CCn1cnccc1=O	557512341	HQPWIVHSAMKWQZ-LBPRGKRZSA-N	301.350	0.561	0	40	DCAB	
C[C@H]1Cc2cc(S(=O)(=O)N[C@H](C(=O)O)[C@H](C)O)ccc2O1	565586090	QWVXFUVHDAMAHB-UBJUHAIHSA-N	315.347	0.122	0	40	DCAB	
CC(=O)Nc1ncc(S(=O)(=O)N2CCSCC2)s1	223811136	JDINBWIWVMLMMJ-UHFFFAOYSA-N	307.422	0.839	0	40	DCAB	
COc1cc(N)c(-c2nnn(CCCC(=O)O)n2)cc1OC	44965580	KWDZYTYVPNWNAT-UHFFFAOYSA-N	307.310	0.804	0	40	DCAB	
COc1cc(=O)n(C)cc1C(=O)N1CCC2(CC1)OCCO2	225651882	IGURAOPGZCCNPZ-UHFFFAOYSA-N	308.334	0.373	0	40	DCAB	
CN(C)CCNC(=O)[C@H]1C[C@H]2[C@H](CCN2Cc2nccs2)O1	96183648	RWBGTMWMLAFQCW-RWMBFGLXSA-N	324.450	0.553	0	40	DCAB	
CCS(=O)(=O)N1CCC2(CCN(CCOC)C2=O)CC1	96046805	FYFPXKNYQXUXMS-UHFFFAOYSA-N	304.412	0.297	0	40	DCAB	
CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccncc1)CCO2	96076897	ULJAWWCRDUKHHU-MRXNPFEDSA-N	319.361	0.172	0	40	DCAB	
CCn1ncc2c1[C@@H](COC)CN(C(=O)CS(C)(=O)=O)C2	96068318	YUZYULFHOWSFGC-LLVKDONJSA-N	315.395	0.020	0	40	DCAB	
O=C(c1cocn1)N1C[C@@H]2COC[C@]2(c2nnc(C3CC3)o2)C1	96110130	CFDHETODEAGVDG-MEBBXXQBSA-N	316.317	0.975	0	40	DCAB	
O=C(C1CCOCC1)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1	96054450	PRUKLZZCEFMSKA-KGLIPLIRSA-N	318.377	0.319	0	40	DCAB	
CNC(=O)c1cn[nH]c1[C@H]1CCN(Cc2c(C)cnn2C)C1	257279739	OHYOESNAIMBSMN-NSHDSACASA-N	302.382	0.801	0	40	DCAB	
C[C@H]1CCN(CCCNS(C)(=O)=O)C[C@H]1n1ccnc1	252486316	IHGDPHGCUMHUCB-QWHCGFSZSA-N	300.428	0.705	0	40	DCAB	
CN1C(=O)CO[C@@H]2CCN(C(=O)c3cnc(C4CC4)nc3)C[C@@H]21	257236461	HCHXOPJFEMSCOG-QWHCGFSZSA-N	316.361	0.426	0	40	DCAB	
CNC(=O)CCc1cc(C)nc([C@H]2CCCN2CC(=O)O)n1	257304136	SKFZCRMGBVCODA-GFCCVEGCSA-N	306.366	0.685	0	40	DCAB	
CO[C@@H]1CCN(C(C)=O)C[C@H]1CC(=O)NCCn1ccc(C)n1	585280105	AJQDYFJYMUJZCT-HUUCEWRRSA-N	322.409	0.581	0	40	DCAB	
CC(C)c1ccc(C(=O)N2C[C@H](C(N)=O)[C@@H](C(N)=O)C2)cc1	585140936	NEIBBNGGXVIAFV-STQMWFEESA-N	303.362	0.469	0	40	DCAB	
O=S1(=O)CC[C@H](N(CCO)C(=S)Nc2ccccc2)C1	5616851	KAXIVHWLEMCGHQ-LBPRGKRZSA-N	314.432	0.865	0	40	DCAB	
OC[C@H]1O[C@H](Oc2ccc3ccccc3c2)[C@@H](O)[C@@H](O)[C@@H]1O	11582491	MWHKPYATGMFFPI-OWYFMNJBSA-N	306.314	0.019	0	40	DCAB	in-vitro
COc1cc(N2CCN(c3ccn4nccc4n3)CC2=O)ccn1	1888890631	UJKSVDJMJHPNIH-UHFFFAOYSA-N	324.344	0.986	0	40	DCAB	
CCN=c1ccnc(N2CCN(Cc3nnc(C)o3)CC2)[nH]1	2087126999	UEIVNFKNHWESOO-UHFFFAOYSA-N	303.370	0.344	0	40	DCAB	
Cc1ccc(NC(=O)CN2CC(C(=O)N3CCOCC3)C2)cc1	2298112368	ZQJPOINRMXTLGQ-UHFFFAOYSA-N	317.389	0.724	0	40	DCAB	
CC(=O)N1CCc2cc(C(=O)N[C@H]3CCS(=O)(=O)C3)ccc21	40475505	XJXPJBYHQRLVEW-ZDUSSCGKSA-N	322.386	0.513	0	40	DCAB	
CS(=O)(=O)N1CCC(NC(=O)c2cc(C3CC3)on2)CC1	40497334	KHFWLXQEZOVIGK-UHFFFAOYSA-N	313.379	0.706	0	40	DCAB	
O=C(CN1CCSCC1)N1CCN(c2ncccn2)CC1	40540651	PZQGXTFBOIQLFH-UHFFFAOYSA-N	307.423	0.174	0	40	DCAB	
CN(C1CCCCC1)S(=O)(=O)N[C@H]1CCCCNC1=O	40527144	UHFVCDWNDRDOCM-LBPRGKRZSA-N	303.428	0.754	0	40	DCAB	
C[C@@H](C(=O)N1CCOCC1)N(c1ccccc1)S(C)(=O)=O	80444	LGMRBAGDHMZUAX-LBPRGKRZSA-N	312.391	0.700	0	40	DCAB	
CCN(Cc1ccco1)C(=O)C1CCN(S(N)(=O)=O)CC1	29497277	WMBPXRNVLNTLCL-UHFFFAOYSA-N	315.395	0.544	0	40	DCAB	
CNC(=O)COc1ccccc1OC[C@@H](O)CNC(C)(C)C	1853833	UWCBNAVPISMFJZ-LBPRGKRZSA-N	310.394	0.939	0	40	DCAB	in-man
Cc1ccc(S(=O)(=O)NC(=O)NC2=NC(=O)CS2)cc1	6487468	ZVLGFMXRYVEZPK-UHFFFAOYSA-N	313.360	0.612	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H](C(=O)NC2(C(=O)O)CCCC2)C1	37419459	AQZMNDMRTOVWPH-SNVBAGLBSA-N	318.395	0.172	0	40	DCAB	
Cc1cccc(C)c1NC(=O)CNC(=O)C1=NN(C)C(=O)CC1	17857858	OWKVTRGTSYJCFL-UHFFFAOYSA-N	316.361	0.966	0	40	DCAB	
C[C@@H](C(=O)Nc1ncccn1)N1CCN(c2cnccn2)CC1	58401476	VNCCHYXQTXJJPP-LBPRGKRZSA-N	313.365	0.416	0	40	DCAB	
Cc1cc(NC(=O)CCN2CCN(c3ncccn3)CC2)no1	28634215	AHZWIQMIQNQCJA-UHFFFAOYSA-N	316.365	0.924	0	40	DCAB	
CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)[C@@H]1CCC(=O)NC1	48277266	DYGOKZQMPMPBEG-SNVBAGLBSA-N	314.345	0.408	0	40	DCAB	
O=S1(=O)C[C@@H](O)[C@@H](NC2CCN(Cc3ccccc3)CC2)C1	13732919	ADFGMMYADXUAPZ-JKSUJKDBSA-N	324.446	0.399	0	40	DCAB	
CCc1noc([C@@H](C)N2CCN(CCS(C)(=O)=O)CC2)n1	69432078	SAKHTUHMKOIHIZ-LLVKDONJSA-N	316.427	0.355	0	40	DCAB	
C[C@H]1C(=O)N(CC(=O)N2CCNC2=O)C(=O)N1c1ccccc1	14171099	VJKORFFANAHATK-JTQLQIEISA-N	316.317	0.396	0	40	DCAB	
CCS(=O)(=O)NCCCNS(=O)(=O)[C@H](C)CC(C)C	69670128	JMJZKPMVFLLUAG-LLVKDONJSA-N	314.473	0.670	0	40	DCAB	
CCC(=O)N1CCC[C@@H]1[C@@H]1CCCN1CCN1C(=O)CNC1=O	75606040	YZCPHROAXRJJSM-QWHCGFSZSA-N	322.409	0.404	0	40	DCAB	
CC/C=C(\C)C(=O)NS(=O)(=O)c1cccc(-n2cnnn2)c1	96295089	QBHIMUJMJNXIRK-BJMVGYQFSA-N	321.362	0.824	0	40	DCAB	
C[S@](=O)c1nncn1CC(=O)NCC1(c2ccccc2)CC1	71804152	IKFIIYJPIMXTPS-JOCHJYFZSA-N	318.402	0.864	0	40	DCAB	
O=C(Cc1ccc(-n2cnnn2)cc1)N1CCN(C2CC2)CC1	71836681	GBXNWIMTULEGBE-UHFFFAOYSA-N	312.377	0.511	0	40	DCAB	
C[C@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1cccc(C(N)=O)c1	72282374	CXARFAHOHLXJRA-WCQYABFASA-N	323.418	0.643	0	40	DCAB	
COC(=O)c1ccccc1NC(=O)N[C@@H]1CCS(=O)(=O)C1	72220554	PMEUYBBLUKWLBA-SECBINFHSA-N	312.347	0.782	0	40	DCAB	
O=C(O)[C@@H]1CCCN(C(=O)Cn2ncc(=O)c3ccccc32)C1	78307599	DCOAWIYXHYJILR-LLVKDONJSA-N	315.329	0.720	0	40	DCAB	
Cc1ccc(S(N)(=O)=O)cc1C(=O)N[C@H]1CCCN(C)C1	95954117	ITBFUHAHNOTIFO-NSHDSACASA-N	311.407	0.466	0	40	DCAB	
O=S1(=O)C[C@H](O)[C@@H](N(Cc2ccccn2)Cc2ccco2)C1	89268108	NOADNOYAQSYCAU-GJZGRUSLSA-N	322.386	0.835	0	40	DCAB	
O=c1cccnn1CCNS(=O)(=O)CCOc1ccccc1	70637776	DDYACTOYYHEADI-UHFFFAOYSA-N	323.374	0.242	0	40	DCAB	
CN(C)CC(=O)N1CCC[C@@H]1c1cncc(-n2ccnc2)n1	72378580	XBQJDSDISMKYTN-CYBMUJFWSA-N	300.366	0.887	0	40	DCAB	
Cn1cc(C(=O)N2CCC[C@H](c3cc(CCO)[nH]n3)C2)cn1	72364393	KNAGHQBVHCBZKE-NSHDSACASA-N	303.366	0.698	0	40	DCAB	
O=C(O)[C@H]1C[C@H](N2CCOCC2)CCN1C(=O)c1ccoc1	96069060	PZWKIRYQICFCQZ-CHWSQXEVSA-N	308.334	0.670	0	40	DCAB	
CC1(C(=O)NC[C@H]2CCCC[C@@H]2NS(C)(=O)=O)COC1	332468916	MMNYSEIMVPVKGJ-MNOVXSKESA-N	304.412	0.247	0	40	DCAB	
CNC(=O)[C@H]1COC2(CN(Cc3cccc(C)n3)C2)CN1C	247961175	DQRUPTCFFHVPGO-CQSZACIVSA-N	304.394	0.021	0	40	DCAB	
Cn1ccc(C(=O)N2CCO[C@H](CCc3cc(O)ncn3)C2)n1	257209064	BOVBIUJOHZNWGG-GFCCVEGCSA-N	317.349	0.390	0	40	DCAB	
CO[C@H]1CN(C(=O)CN(C)Cc2cccnc2)C[C@@]12CCCO2	257322366	WFSDEMUINCGMSY-RDJZCZTQSA-N	319.405	0.920	0	40	DCAB	
COc1cc(C(=O)Nc2ncn(CC(=O)O)n2)cc(OC)c1C	647780524	BCHCPJHXUREHFC-UHFFFAOYSA-N	320.305	0.941	0	40	DCAB	
C[C@@H]1C[C@H]1C(=O)N1Cc2ccnn2[C@@H](C(=O)N2CCOCC2)C1	575406302	ZMXKONWVGXWPIK-MRVWCRGKSA-N	318.377	0.281	0	40	DCAB	
O=C(CC1CC1)N1Cc2ccnn2[C@@H](C(=O)N2CCOCC2)C1	575403539	GDZVVKIYSKAWCW-CQSZACIVSA-N	318.377	0.425	0	40	DCAB	
Cc1nn(C)cc1S(=O)(=O)N1CCO[C@@H](c2cnccn2)C1	585180729	VFDCIKBJMKHULP-GFCCVEGCSA-N	323.378	0.281	0	40	DCAB	
CNC(=O)CC[C@@]1(OC)CCCN(C(=O)Cc2nonc2C)C1	585277528	MTWANMFWAMVZKW-HNNXBMFYSA-N	324.381	0.454	0	40	DCAB	
CN1C(=O)NC2(CCN(C(=O)c3ccccc3F)CC2)C1=O	16915591	JFAPGTKZWZCMAN-UHFFFAOYSA-N	305.309	0.982	0	40	DCAB	
CNC(=O)[C@@]1(C)CCCN(C(=O)Cn2nnc3ccccc32)C1	19746692	VUNCUKJQMXSDSL-INIZCTEOSA-N	315.377	0.806	0	40	DCAB	
CC(C)CN(C(=O)/C=C/c1cnn(C)c1)[C@@H]1COC[C@@H](O)[C@H]1O	643586186	FWDZTDJGYXEUGM-HQONHFRSSA-N	323.393	0.039	0	40	DCAB	
O=C(Cc1c(F)cccc1Cl)N[C@@H]1COC[C@@H](O)[C@H]1O	643585094	JCKYKNIRLWJAMA-WZRBSPASSA-N	303.717	0.258	0	40	DCAB	
CNC(=O)NC(=O)[C@H](C)OC(=O)c1cccc(NC(C)=O)c1	5989837	PLOUGJAZDSNKJR-QMMMGPOBSA-N	307.306	0.646	0	40	DCAB	
Cc1cnn(CCN2CCO[C@H](C(=O)N3CCSCC3)C2)c1	1888853192	QQEKWCGYJRSPLW-AWEZNQCLSA-N	324.450	0.468	0	40	DCAB	
O=C([C@H]1CN(c2nnc(C3CC3)s2)CCO1)N1CCOCC1	1889108783	LJEBVBKDSVPPJQ-LLVKDONJSA-N	324.406	0.480	0	40	DCAB	
Cc1ncsc1C(=O)N1CCN(c2ncc(F)cn2)C(=O)C1	1775966220	UUBILNJGXSBURN-UHFFFAOYSA-N	321.337	0.870	0	40	DCAB	
CS(=O)(=O)NC(=O)COc1ccc(Br)cc1	40544074	OCGGONWSWBSCEV-UHFFFAOYSA-N	308.153	0.904	0	40	DCAB	
CC(C)C(=O)NCCNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1	20733719	GIUJURGKELOERP-CYBMUJFWSA-N	317.389	0.928	0	40	DCAB	
CCC[C@H]1[C@H](C)CCCN1C(=O)Cn1ccc(=O)n(C)c1=O	78933821	DEJSUEMXYSTDSN-OLZOCXBDSA-N	307.394	0.974	0	40	DCAB	
C[C@@H](NC(=O)N1CCN(c2cnccn2)CC1)c1nncn1C	46962002	ZVPJRGDPSFSKQO-LLVKDONJSA-N	316.369	0.198	0	40	DCAB	
CN(C)C(=O)[C@@H]1C[C@]2(CCCN(Cc3cnn(C)c3)C2)CO1	107732052	KSNFBHPMOIJDER-HOCLYGCPSA-N	306.410	0.879	0	40	DCAB	
CCN1CCN([C@@H](C)CNC(=O)Nc2nnc(C)s2)CC1	43406778	JVNSWOJUENYREL-JTQLQIEISA-N	312.443	0.994	0	40	DCAB	
Cc1cc(C(=O)N[C@@H](C)c2cccc(S(N)(=O)=O)c2)n(C)n1	67486804	YUMGMUXQZMPJKF-JTQLQIEISA-N	322.390	0.867	0	40	DCAB	
Cc1ccc(N2C[C@H](C(=O)N[C@@H]3CCCNC3=O)CC2=O)cc1	58280197	KTIUTCYNRIXJQZ-TZMCWYRMSA-N	315.373	0.743	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)N(C)[C@H](C)COC)cc1	44973260	ASEGASANWRZZAI-SNVBAGLBSA-N	300.380	0.702	0	40	DCAB	
CCOC(=O)/C=C/C(=O)OCC(=O)Nc1ccc(C(N)=O)cc1	28277808	SFEHLYWUBVGMIP-BQYQJAHWSA-N	320.301	0.387	0	40	DCAB	
COCCNC(=O)Cc1c(C)nc(-c2ccccn2)[nH]c1=O	48244039	AIPGJZPPDFTJKC-UHFFFAOYSA-N	302.334	0.445	0	40	DCAB	
CCN1C[C@@H](C(=O)NCc2ccc(-n3cncn3)nc2)CC1=O	48264266	MFBPQNLYAHKGKQ-LBPRGKRZSA-N	314.349	0.147	0	40	DCAB	
CCNC(=O)[C@@H]1CCCN(c2ncc(S(N)(=O)=O)s2)C1	69535510	OQUYRWURYJNUTB-MRVPVSSYSA-N	318.424	0.143	0	40	DCAB	
COc1cccc(CCC(=O)Nc2nnc(S(C)(=O)=O)[nH]2)c1	69533871	IUDJUPYYEVUOMX-UHFFFAOYSA-N	324.362	0.788	0	40	DCAB	
O=C1C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)n2cnnc2N1	49551826	CKYDXGSZEIVVMD-VIFPVBQESA-N	301.262	0.498	0	40	DCAB	
C/C=C/C(=O)O[C@@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1	6461293	JRNDKUKAVNKFBZ-NWALNABHSA-N	312.347	0.780	0	40	DCAB	
COC(=O)C1=NN[C@@]2(C)C(=O)N(c3cccc(C)c3)C(=O)[C@H]12	4524767	KEOWIIDSPGGARJ-ZUZCIYMTSA-N	301.302	0.375	0	40	DCAB	
COc1ccc(CN2CCN(S(C)(=O)=O)CC2)cc1OC	19561097	CMNMPWOQVUXPJD-UHFFFAOYSA-N	314.407	0.781	0	40	DCAB	
NC(=O)c1ccc(N2CCN(c3ncccc3Cl)CC2)nn1	91457007	MAVUORRZABWJHF-UHFFFAOYSA-N	318.768	0.951	0	40	DCAB	
Cn1cc(CCC(=O)N2CCN([C@H]3CCC[C@@H]3O)CC2)cn1	78788832	XYNWXBFIHHGDJA-GJZGRUSLSA-N	306.410	0.410	0	40	DCAB	
NC(=O)CN1CCCN(C(=O)Nc2nnc(C3CC3)s2)CC1	71820794	ZEHJFRXCGNEYRM-UHFFFAOYSA-N	324.410	0.440	0	40	DCAB	
O=C(NC1CC1)c1nnc2n1C[C@@H]1CN(CC3CC3)C[C@H]1C2	306135185	OKIYDJSPPXJWJL-NEPJUHHUSA-N	301.394	0.684	0	40	DCAB	
C[C@@H](C(=O)NCCN1CCS(=O)(=O)CC1)c1ccccc1	97163698	IZTCMBMCXFLTRS-CYBMUJFWSA-N	310.419	0.637	0	40	DCAB	
CC(C)N1C(=O)N[C@@]2(CCN(CCOCC(F)(F)F)C2)C1=O	84597351	QFJQUROVBKUKDE-GFCCVEGCSA-N	323.315	0.970	0	40	DCAB	
CCOC(=O)[C@H](NC(=O)COCCOC)c1cccc(O)c1	84791201	XDHDJHXOTICHAF-CQSZACIVSA-N	311.334	0.776	0	40	DCAB	
CNC[C@H]1CCCN1S(=O)(=O)c1cc(Cl)cnc1N	95996600	WIJCXTBLPNZCSO-SECBINFHSA-N	304.803	0.690	0	40	DCAB	
Cc1cc(S(=O)(=O)N[C@@H](C(=O)O)[C@H]2CCOC2)ccc1F	547876898	FWIADINMYFZUOA-JOYOIKCWSA-N	317.338	0.902	0	40	DCAB	
O=C(O)[C@H](NS(=O)(=O)C[C@@H]1CCOC1)c1ccccc1F	547866098	XPHFTPDEHYWQGH-BXKDBHETSA-N	317.338	0.907	0	40	DCAB	
Cc1nc([C@@H]2CN(C)CCO2)cc(N2CCC(C(N)=O)CC2)n1	72387181	WAYPVLRRLAAPON-AWEZNQCLSA-N	319.409	0.490	0	40	DCAB	
CC(C)C[C@H](NCc1cnc(N2CCOCC2)nc1)C(=O)O	218755348	LEIGJPCVJYNGAA-ZDUSSCGKSA-N	308.382	0.902	0	40	DCAB	
CN(C)c1cncc([C@H]2CCCN2S(=O)(=O)c2cn[nH]c2)n1	72386293	OTDBNVCXBZWOEY-GFCCVEGCSA-N	322.394	0.792	0	40	DCAB	
COc1cc(C(=O)NC2CCN(CC(N)=O)CC2)ccc1C	32876316	GYLXUUGWKAYNKL-UHFFFAOYSA-N	305.378	0.683	0	40	DCAB	
CS(=O)(=O)NCCCNCc1cnn(Cc2ccccc2)c1	44862420	MVHRWASBFONFIX-UHFFFAOYSA-N	322.434	0.960	0	40	DCAB	
CNC(=O)CCNC(=O)[C@H](C)Oc1ccn(-c2ccccc2)n1	226853174	SGORWUDUMJYENF-LBPRGKRZSA-N	316.361	0.892	0	40	DCAB	
COCCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1cnccn1	96056500	UJANEXTVKRBIPF-CHWSQXEVSA-N	304.350	0.329	0	40	DCAB	
CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3cccc(OC)c3)C[C@@H]2N1C	96182554	HQFBCTHAKKVVMQ-YUELXQCFSA-N	317.389	0.586	0	40	DCAB	
CCOc1ncccc1C(=O)N[C@H]1CCc2n[nH]c(=O)cc2C1	244933169	CETONWTTXYWUHW-NSHDSACASA-N	314.345	0.851	0	40	DCAB	
CS(=O)(=O)N1Cc2ccnn2[C@H](CNC(=O)CC2CC2)C1	247495163	CUMRMTHLTVQFCY-GFCCVEGCSA-N	312.395	0.116	0	40	DCAB	
COCC(=O)N1CC[C@@H](Cc2cncc(-c3cn[nH]c3)n2)C1	257234147	GSJILVHCFCODTO-NSHDSACASA-N	301.350	0.904	0	40	DCAB	
COCCN1C(=O)CO[C@H]2CN(CC3(O)CCCCC3)C[C@@H]21	257328740	XGXDARDCBMRUGE-KBPBESRZSA-N	312.410	0.240	0	40	DCAB	
CNC(=O)c1cnn2c([C@@H]3CCN(c4ncccn4)C3)ccnc12	257277191	NWVAESXBYYUCBO-LLVKDONJSA-N	323.360	0.873	0	40	DCAB	
Cc1c[nH]c([C@H]2CCN(C(=O)CN3C(=O)NC(C)(C)C3=O)C2)n1	257244330	IKVBEDUAPTWCTC-JTQLQIEISA-N	319.365	0.364	0	40	DCAB	
Cc1cn(C)c([C@H]2CN(C(=O)Cn3ccnc3C)CCO2)n1	257223520	DXSPJZRSUNONBA-CYBMUJFWSA-N	303.366	0.834	0	40	DCAB	
CCn1ncc(S(=O)(=O)N(C)[C@@H]2CC[C@@H](OC)[C@@H]2O)c1C	257306629	SVCGDOOLCRLZTE-NQBHXWOUSA-N	317.411	0.370	0	40	DCAB	
O=C(NCc1cccnc1)[C@H]1CSc2nccc(=O)n2C1	85473965	HIHZBSJFVPEFPR-LLVKDONJSA-N	302.359	0.677	0	40	DCAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)/C=C/c1cccnc1	585288218	RYGXFSQYVUAOEO-ALRGJMFCSA-N	306.362	0.982	0	40	DCAB	
COCCOc1cccc(CNC[C@@H]2COC[C@@H](O)[C@H]2O)c1	585286599	MUBGGEHOOMBZOK-BMFZPTHFSA-N	311.378	0.170	0	40	DCAB	
O=C(NC1CC1)C1=NO[C@@H]2CN(C(=O)Cc3ccccc3)C[C@H]12	585109092	UKWGGWVANRIIEP-UONOGXRCSA-N	313.357	0.721	0	40	DCAB	
O[C@@H]1[C@H](O)COC[C@H]1CNCc1ccnc(-c2ccccc2)n1	585285524	FCKPSMKDQQMYKL-BMFZPTHFSA-N	315.373	0.601	0	40	DCAB	
O=C(O)c1ccc(C(=O)N[C@H]2CCCS(=O)(=O)C2)s1	69145865	RUWQBDXZZHLTFR-ZETCQYMHSA-N	303.361	0.753	0	40	DCAB	
COCCNC(=O)[C@@]12C[C@H]1CCN2C(=O)c1cnc(C)nc1	2056224864	ABLJPBBKDGCMDS-IUODEOHRSA-N	304.350	0.152	0	40	DCAB	
Cc1cc(N2C[C@H]3CN(C(=O)c4csnn4)C[C@@H]3C2)ncn1	2087132293	VHCSSMAKQVLNDQ-QWRGUYRKSA-N	316.390	0.845	0	40	DCAB	
COCCC(=O)N[C@H]1CCc2onc(C(=O)NCC3CC3)c2C1	2055739401	VDBLBUDLEKVWJU-NSHDSACASA-N	321.377	0.824	0	40	DCAB	
CCOC(=O)CCC(=O)N1CC[C@@H](Oc2ncc(F)cn2)C1	390827138	FBSLIBLWSDAPJW-LLVKDONJSA-N	311.313	0.939	0	40	DCAB	
Cn1ccc(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)n1	100769185	LRCYVDNBBQLNJZ-QWRGUYRKSA-N	302.334	0.700	0	40	DCAB	
COc1ncccc1NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1	40541662	MNJYVBICMJFHPX-JTQLQIEISA-N	313.379	0.700	0	40	DCAB	
Cn1ccc(C(=O)NC2CCN(c3ncccn3)CC2)cc1=O	40535617	AXCKPXLSMCPAQC-UHFFFAOYSA-N	313.361	0.574	0	40	DCAB	
Cc1nc2n(n1)CCC[C@@H]2NS(=O)(=O)C[C@H]1CCCCO1	81073390	NMTWBYDDDKLVOG-NEPJUHHUSA-N	314.411	0.910	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C)N(S(C)(=O)=O)C2)cc1	814310	OBFGXCTYNODBOY-LLVKDONJSA-N	318.420	0.607	0	40	DCAB	
CN(C)c1ccc(-c2nnnn2[C@H]2CO[C@@H]3[C@H](O)CO[C@H]23)cc1	3841975	JGSRXVXYBLDEMF-REWJHTLYSA-N	317.349	0.106	0	40	DCAB	biogenic,in-vitro
CCOC(=O)N1CCN(CCn2nc3ccccn3c2=O)CC1	32777973	GOMHQAJUSLWXKY-UHFFFAOYSA-N	319.365	0.270	0	40	DCAB	
O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCC(F)(F)F	2631854	JQXMCVQJAQJEPY-UHFFFAOYSA-N	322.264	0.510	0	40	DCAB	
CCOC(=O)c1c(S(=O)(=O)N2CCCC2)nn(C)c1C	57478201	JJIJATBUQXYDAC-UHFFFAOYSA-N	301.368	0.690	0	40	DCAB	
O=C(NCCNc1cnccn1)[C@@H]1COc2ccccc2O1	47492608	WZWXRHDIENPYKM-ZDUSSCGKSA-N	300.318	0.845	0	40	DCAB	
CNC(=O)[C@@H](C)NC(=O)CN1C[C@@H](c2ccccc2)CC1=O	3150398	GTMSYJWCQWBIOB-YPMHNXCESA-N	303.362	0.253	0	40	DCAB	
CCN(C1CC1)S(=O)(=O)c1cccc(S(N)(=O)=O)c1	24776481	JEJFMWJINPZILY-UHFFFAOYSA-N	304.393	0.507	0	40	DCAB	
CN(C)S(=O)(=O)N1CC[C@]2(C1)C(=O)NC[C@@H]2c1ccccc1	107195695	DRXHCYZZKSNVJU-UKRRQHHQSA-N	323.418	0.399	0	40	DCAB	
C[C@H]1CN(C[C@@H](O)Cn2nnc(-c3ccccc3)n2)C[C@@H](C)O1	106865215	JRIHOWNHUAKGFU-VNHYZAJKSA-N	317.393	0.810	0	40	DCAB	
C/C=C/Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C	12648074	VPBWGXVDCJZWOM-ONEGZZNKSA-N	303.366	0.990	0	40	DCAB	
COCCn1nc(C(=O)N(C[C@H]2CCOC2)C2CC2)ccc1=O	44941237	JVTHPABMRNQCRT-GFCCVEGCSA-N	321.377	0.531	0	40	DCAB	
COc1ccc(OCCN(C)C(=O)C2=NNC(=O)CC2)cc1	12906363	VJBNKNBUZAJESJ-UHFFFAOYSA-N	305.334	0.798	0	40	DCAB	
O=C(NCCCn1ccnc1)C(=O)NCCc1ccccc1	3672341	CAACCSFYBHBYBD-UHFFFAOYSA-N	300.362	0.748	0	40	DCAB	
Cc1nnnn1-c1cccc(NC(=O)c2ccc(C(N)=O)cn2)c1	63475587	FCDHOEFZEAAPHI-UHFFFAOYSA-N	323.316	0.717	0	40	DCAB	
CCN1CCN(C(=O)N[C@H]2CCCN(c3ncccn3)C2)CC1	65439797	ZTKZLHFQNLZZLM-AWEZNQCLSA-N	318.425	0.793	0	40	DCAB	
Cn1cc(C(=O)NC2CCN(C(=O)c3cc[nH]c3)CC2)cn1	68283689	QGWSYAWBVIHPAN-UHFFFAOYSA-N	301.350	0.783	0	40	DCAB	
Cn1cc(C(N)=O)c(NC(=O)c2ccc(Br)cn2)n1	93298187	PKYDSVWMUINZBB-UHFFFAOYSA-N	324.138	0.929	0	40	DCAB	
O=C([C@H]1CCS(=O)(=O)C1)N1CCN(c2ccccn2)CC1	71794690	RPMXQSVJVSWONZ-LBPRGKRZSA-N	309.391	0.165	0	40	DCAB	
O=C(C1=NN(c2ccccc2)C(=O)CN1)N1CCSCC1	71820996	FEAMJFPVVGUQJO-UHFFFAOYSA-N	304.375	0.512	0	40	DCAB	
Cc1noc(CCCC(=O)N2CCC(N3CCNC3=O)CC2)n1	71819983	CRJDLLWQUNJGBP-UHFFFAOYSA-N	321.381	0.717	0	40	DCAB	
CCc1n[nH]c([C@H]2CN(C(=O)c3ccnc(C)n3)CCO2)n1	83830030	VPWXNRQGGRUGAL-LLVKDONJSA-N	302.338	0.679	0	40	DCAB	
CNC(=O)[C@@H]1CCCN(C(=O)C2(N)Cc3ccccc3C2)C1	97019824	YVSQFZQASMCZDE-CQSZACIVSA-N	301.390	0.467	0	40	DCAB	
CC(=O)NCc1ccc(C(=O)N2CCC[C@@H](n3cncn3)C2)o1	72235077	DUXUGYUAORJZIM-GFCCVEGCSA-N	317.349	0.985	0	40	DCAB	
Cc1noc([C@@H](C)N2CC[C@]3(C2)NC(=O)N(C(C)C)C3=O)n1	84281603	MEPKGGHBKYYOGE-YMTOWFKASA-N	307.354	0.844	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H](Cc2cncc(-n3ccnc3)n2)C1	72360675	NUGIJTAXRLYQPI-GFCCVEGCSA-N	321.406	0.876	0	40	DCAB	
CCOC(=O)N[C@H]1CS(=O)(=O)C[C@H]1NCc1ccccc1	217363871	RBWFLVNWTYLYSV-OLZOCXBDSA-N	312.391	0.688	0	40	DCAB	
O=C1N(Cc2ccccn2)C[C@H]2CN(Cc3ncc[nH]3)CCN12	77266612	RCQDLJLFGRQLDN-CQSZACIVSA-N	312.377	0.927	0	40	DCAB	biogenic,in-vitro
CCNc1ncc(C2=NO[C@](C)(C(=O)N3CCOCC3)C2)cn1	226084267	HOMCQSVGMIWJQO-HNNXBMFYSA-N	319.365	0.650	0	40	DCAB	
CN(C)CCOCc1nnc2n1CCN(Cc1ccoc1)C2	96084414	KHSUREHMNJPHOX-UHFFFAOYSA-N	305.382	0.965	0	40	DCAB	
CCn1nc(C)cc1C(=O)N1CC[C@H]2C(=O)NCCO[C@H]2C1	96107077	PBYJCPOEKCQJRL-YPMHNXCESA-N	306.366	0.189	0	40	DCAB	
CN(C)CCN1CCO[C@H]2CCN(C(=O)c3cc[nH]n3)CC[C@@H]21	96082192	BCMPYLDEQWLUQO-GJZGRUSLSA-N	321.425	0.277	0	40	DCAB	
CC(C)(CN[C@@H]1[C@@H]2CCO[C@@H]2C12CCC2)NS(C)(=O)=O	96493457	DSRPMQPXLJPSQS-TUAOUCFPSA-N	302.440	0.861	0	40	DCAB	
COc1ccccc1C(=O)N1CCN(C)[C@@H](C(=O)N(C)C)C1	257238620	HLVGWYFOLSFMKR-CYBMUJFWSA-N	305.378	0.540	0	40	DCAB	
CNC(=O)[C@@H]1CN(C)CCN(Cc2nc3ccccc3n2C)C1	257273376	NGHWRLWNTQNBPO-CYBMUJFWSA-N	315.421	0.683	0	40	DCAB	
CN1CCN(Cc2ccc(C(=O)O)cc2)C[C@@H](C(=O)N(C)C)C1	257273704	NHUVTMFFMWIHPV-HNNXBMFYSA-N	319.405	0.837	0	40	DCAB	
COc1ccc(CCNC(=O)N2CC[C@H](C(N)=O)C2)cc1OC	43000771	YYSSLVWPTJIEQI-LBPRGKRZSA-N	321.377	0.763	0	40	DCAB	
Cc1nn(C)c(C)c1CCC(=O)N1CCN(C[C@@H](C)O)CC1	75602863	OVLNUAUZTWHLNI-GFCCVEGCSA-N	308.426	0.495	0	40	DCAB	
C[C@@H](C[C@H](C)C(=O)N1CCOCCOCCOCC1)C(=O)O	5004228	ROUJABBPLJRZBQ-STQMWFEESA-N	317.382	0.625	0	40	DCAB	
Cc1nc(CNS(=O)(=O)c2cnn(C(F)F)c2C)no1	19553119	WSCOKPUEZZIKLO-UHFFFAOYSA-N	307.282	0.757	0	40	DCAB	
C[C@@H](CNC(=O)c1cc(-c2ccccn2)n[nH]1)N1CCOCC1	19657070	VMFLGNDHKSUSFI-LBPRGKRZSA-N	315.377	0.922	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)N1CC[C@@H](OCC2CC2)C1	575609631	YEVONSGWLULAQE-VXGBXAGGSA-N	302.396	0.384	0	40	DCAB	
CCN=c1cc(C)nc(N2CCN(c3ncc(F)cn3)CC2)[nH]1	1888856624	LMPYAJSAFHNSEV-UHFFFAOYSA-N	317.372	0.894	0	40	DCAB	
O=C([C@H]1CN(CCOc2ccccc2)CCO1)N1CCOCC1	1889128403	AZEBDJVRNVACAM-MRXNPFEDSA-N	320.389	0.625	0	40	DCAB	
C[C@H]1CO[C@H](C)CN1CC(=O)N1CCN(c2ncccn2)CC1	27647438	JNQIWOPHFMZZIY-UONOGXRCSA-N	319.409	0.234	0	40	DCAB	
O=C(N1CCOC[C@]2(C[C@H](Cn3cnnc3)CO2)C1)C1(F)CC1	1565552661	ROMBLIMOZVKUAF-OCCSQVGLSA-N	324.356	0.414	0	40	DCAB	
O=C(/C=C/c1ccco1)N1CCN(S(=O)(=O)C2CC2)CC1	44227335	OPWWWSWOXUORLF-ZZXKWVIFSA-N	310.375	0.929	0	40	DCAB	
COC(=O)CCNC(=O)C[C@@H]1NC(=O)c2ccccc2N=C1O	32124065	JIBKZCBPIMXNPQ-NSHDSACASA-N	319.317	0.456	0	40	DCAB	biogenic
O=C1N[C@]2(CCSC2)C(=O)N1C[C@H](O)COc1ccccc1	24096843	IXUYFPKIRPFBRI-NHYWBVRUSA-N	322.386	0.854	0	40	DCAB	
O=C(CN1CCCC1=O)Nc1ccc(N2CCOCC2)cn1	43484460	XALIPRXUEFJMQK-UHFFFAOYSA-N	304.350	0.479	0	40	DCAB	
O=C1CC[C@H](C(=O)NCc2cccnc2OCC(F)(F)F)N1	44934186	QWAGVWGVHBPENI-SECBINFHSA-N	317.267	0.918	0	40	DCAB	
COc1ccccc1N1CCN(c2nc(=O)c(C)n[nH]2)CC1	8741417	OGKQFHXMMWXSGH-UHFFFAOYSA-N	301.350	0.809	0	40	DCAB	
CCN(C(=O)CSc1ncccn1)[C@H]1CCS(=O)(=O)C1	6912678	GKUBKSIJLOPINP-JTQLQIEISA-N	315.420	0.604	0	40	DCAB	
COc1ccc(NC(=O)[C@@H]2CC(=O)Nc3ncnn32)c(OC)c1	9087408	GGCYWQJTXDCVFO-JTQLQIEISA-N	317.305	0.817	0	40	DCAB	
O=S(=O)(C1CC1)N1C[C@H]2OC[C@H](CNc3ccccn3)[C@H]2C1	306124241	BKJYYMBSFGTPQE-IACUBPJLSA-N	323.418	0.933	0	40	DCAB	
COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N(C)C)c1	16092091	FXLVKOLTVLWVCL-UHFFFAOYSA-N	301.320	0.510	0	40	DCAB	
Cc1cc([C@H]2CCCN2Cc2cc(=O)n(C)c(=O)n2C)on1	71810990	RNSXPCYOFXEBIS-GFCCVEGCSA-N	304.350	0.718	0	40	DCAB	
NC(=O)[C@@H]1CCN(C(=O)NCc2ccccc2-n2cccn2)C1	71837329	RNNBCFKPSOAFDL-CYBMUJFWSA-N	313.361	0.889	0	40	DCAB	
CN(CC(=O)N1CCC[C@H]1Cn1cccn1)c1cnccn1	72280004	CZBCRPLHMIRFBV-ZDUSSCGKSA-N	300.366	0.801	0	40	DCAB	
NC(=O)CN1CCC(N[C@@H]2CC[C@H]3SCCS[C@@H]23)CC1	95460386	NPPYAUDXRWWYCI-BZPMIXESSA-N	315.508	0.905	0	40	DCAB	
O=C1C=C(Nc2ccc(Cl)c(C(=O)N3CCNC3=O)c2)CN1	524734295	QWRZNUGXNVGSKB-UHFFFAOYSA-N	320.736	0.931	0	40	DCAB	
CN(Cc1ccc(F)cc1F)C(=O)Cn1ccc(=O)n(C)c1=O	30843900	WHTILBZKFLWHSS-UHFFFAOYSA-N	323.299	0.484	0	40	DCAB	
C[C@@]1(C(N)=O)CN(C(=O)CCOc2ccccc2F)CCO1	72378272	IGYMLXNOXQCGEE-HNNXBMFYSA-N	310.325	0.697	0	40	DCAB	
CO[C@@H]1C[C@@H](CO)N(C(=O)N[C@@H]2CCc3nc(C)ncc3C2)C1	560363988	TUHOREVFHICOCY-HZSPNIEDSA-N	320.393	0.434	0	40	DCAB	
Cc1n[nH]c(C)c1NC(=O)CN1CCS(=O)(=O)[C@@H](C)[C@@H]1C	127284556	ARVMZPBBBBDZME-QWRGUYRKSA-N	314.411	0.472	0	40	DCAB	
CNc1ccc(S(=O)(=O)N[C@H](C)COC)cc1C(=O)O	217712040	GFRMGRDDTJDYQJ-MRVPVSSYSA-N	302.352	0.740	0	40	DCAB	
Cc1cccc2c1OC[C@@H](NC(=O)CCn1ncn(C)c1=O)C2	570419955	YMIRRWQWXYMQNN-ZDUSSCGKSA-N	316.361	0.400	0	40	DCAB	
NC(=O)COc1ccc(S(=O)(=O)NCCc2ccco2)cc1	226687665	VBQMMPURTCVPHW-UHFFFAOYSA-N	324.358	0.665	0	40	DCAB	
CN(C)C(=O)CN1CC[C@@H](OCC2CC2)[C@@H]1Cc1cnn(C)c1	96200270	JSSMAJRVGVTMKZ-JKSUJKDBSA-N	320.437	0.920	0	40	DCAB	
Cn1nnnc1COc1ccc(C(=O)NC[C@@H]2CCCO2)cc1	96101303	PEFAQGLBINFROW-ZDUSSCGKSA-N	317.349	0.698	0	40	DCAB	
O=C(CCn1ccnc1)NC[C@@]1(O)CCN(c2ccccn2)C1	257323363	WJWCKJWIZNDZFV-INIZCTEOSA-N	315.377	0.426	0	40	DCAB	
COC(C)(C)C(=O)N1CCO[C@H](CCc2cc(O)ncn2)C1	257232254	GJZRCUMNWOFVHM-GFCCVEGCSA-N	309.366	0.767	0	40	DCAB	
COc1cccc2[nH]c(C(=O)N3CCNC[C@H]3C(N)=O)cc12	257295842	RADIOYJEGZAOAV-LBPRGKRZSA-N	302.334	0.076	0	40	DCAB	
CN(CC(=O)N1C[C@H](C(=O)O)c2ccccc21)S(C)(=O)=O	262833394	RXVLTNRYHHPONY-JTQLQIEISA-N	312.347	0.093	0	40	DCAB	
CCCc1cc(CNC(=O)[C@@H]2CC[C@@H](N(C)C(C)=O)[C@H]2O)on1	585280640	MPNRLHQGTFJMGE-KFWWJZLASA-N	323.393	0.861	0	40	DCAB	
CC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)NN1CCN(C)CC1)[C@H]2C(=O)O	17055827	CDEOFGHMHCLJDG-MXYBEHONSA-N	321.421	0.958	0	40	DCAB	
Cn1c(=O)ccn(CC(=O)Nc2nc3c(s2)CCC3)c1=O	30891456	IBOUHUDKPRRIOM-UHFFFAOYSA-N	306.347	0.131	0	40	DCAB	
CN(C)[C@@H]1COC2(CCN(C(=O)CCS(C)(=O)=O)CC2)C1	1565554030	PHYYIUGMUMRVRR-LBPRGKRZSA-N	318.439	0.133	0	40	DCAB	
CC(C)N(C)CC(=O)N1CCC2(CC(NC(=O)N(C)C)C2)C1	1565544468	HXNRJBHMJGQXKA-UHFFFAOYSA-N	310.442	0.979	0	40	DCAB	
CN([C@@H]1CCCN(CC(=O)NC2CC2)C1)S(=O)(=O)C1CC1	2086867286	FNYADIHVBFSAHG-GFCCVEGCSA-N	315.439	0.153	0	40	DCAB	
CC(C)Cn1nnnc1S[C@H](C(=O)NC(N)=O)C(C)C	30397025	NEHOGDAHRMIVLO-QMMMGPOBSA-N	300.388	0.641	0	40	DCAB	
C[C@@H](NC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)[C@@H]1CCCO1	40497648	HKIZSQMAQRQTJL-MFKMUULPSA-N	317.345	0.374	0	40	DCAB	
Cc1nn(-c2ccccc2)nc1C(=O)N[C@H]1CCCCNC1=O	40521266	JRCGOFDADXLEAX-ZDUSSCGKSA-N	313.361	0.974	0	40	DCAB	
CC[C@@H](CO)NC(=O)c1nn(-c2ccccc2F)nc1CO	21149091	VCUGHZZYFUETKD-VIFPVBQESA-N	308.313	0.399	0	40	DCAB	
NC(=O)[C@H]1CCN(C(=O)CCCn2c(=O)oc3ccccc32)C1	41126534	XPURGGWVFIVESG-NSHDSACASA-N	317.345	0.709	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1ccc(N(C)C)nc1	22421302	VXISZCLOSTWJFQ-UHFFFAOYSA-N	317.349	0.404	0	40	DCAB	
CCNC(=O)Cc1ccc(NC(=O)N[C@H]2CCCNC2=O)cc1	69349079	DIJPITOFLHWPEE-ZDUSSCGKSA-N	318.377	0.765	0	40	DCAB	
COc1ccc(OC)c(NC(=O)CN(C)S(C)(=O)=O)c1	22606548	PJTWPAVJSFXUGQ-UHFFFAOYSA-N	302.352	0.534	0	40	DCAB	
CCOC(=O)[C@H](C)OC(=O)/C=C\C(=O)O[C@@H](C)C(=O)OCC	100329609	PVSLHMRMQFZKMW-OWSSEVEYSA-N	316.306	0.532	0	40	DCAB	
COc1ccccc1OCC(=O)N[C@H](C)C(=O)N1CCOCC1	58209234	OYGMEMPTAUAFOQ-GFCCVEGCSA-N	322.361	0.438	0	40	DCAB	
CN1CCO[C@@H](CNC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)C1	58341856	YVDKIVSJRIBDFL-HIFRSBDPSA-N	317.389	0.486	0	40	DCAB	
CC(C)c1cc(NC(=O)CN[C@H]2CCc3ncnn3C2)on1	69740429	OSHKSQVQRYCCCW-JTQLQIEISA-N	304.354	0.933	0	40	DCAB	
Cc1cc(NC(=O)CN2CCC[C@@H](Cn3cncn3)C2)no1	69630453	GCFCUOIROOHCOB-GFCCVEGCSA-N	304.354	0.925	0	40	DCAB	
C[C@H](OC[C@@H]1CCCO1)C(=O)N1CCN(CC(C)(C)O)CC1	69922874	CYKKRSPCLIYHGC-KBPBESRZSA-N	314.426	0.486	0	40	DCAB	
CCOCCN1CCN(CCCS(=O)(=O)N(C)C)C[C@@H]1C	69973160	QQFJLWGKNKUBNW-AWEZNQCLSA-N	321.487	0.311	0	40	DCAB	
CC(=O)N[C@H]1CCCN(C(=O)NCCNc2ccccn2)C1	65565499	BMEYRKXSQNWYNV-ZDUSSCGKSA-N	305.382	0.804	0	40	DCAB	
CN(C)C(=O)COCC(=O)N1CCN(c2ccc(F)cc2)CC1	4702618	KHTHMDNNXMJSSD-UHFFFAOYSA-N	323.368	0.579	0	40	DCAB	
CN(CCN1CCN(CC(=O)N(C)C)CC1)Cc1ccccc1	66534498	BNKQCUYKCVDALE-UHFFFAOYSA-N	318.465	0.824	0	40	DCAB	
Cc1nc(-c2cccc(Cl)c2)n(CC(N)=O)c(=O)c1CCO	67316565	VYVWKSBXRPTYFC-UHFFFAOYSA-N	321.764	0.892	0	40	DCAB	
COC(=O)c1nnn(C[C@H](O)c2ccc(Cl)cc2)c1CO	71328525	XZUKJJFCURDNFC-NSHDSACASA-N	311.725	0.944	0	40	DCAB	
Cn1nccc1S(=O)(=O)N1CC[C@H](Oc2cccnc2)C1	97142431	OLWCKTTWTHJAAN-LBPRGKRZSA-N	308.363	0.657	0	40	DCAB	
O=S(=O)(NCCN1CCn2ccnc2C1)c1ccccc1	97201139	UXGCMIIQGDNMOP-UHFFFAOYSA-N	306.391	0.677	0	40	DCAB	
CCO[C@@H]1C[C@H](O)C12CCN(c1nccn3cnnc13)CC2	95404355	RROWUFNPGAOMKT-NWDGAFQWSA-N	303.366	0.881	0	40	DCAB	
CO[C@@H]1[C@H](C)[C@H](NC(=O)N[C@@H]2CCS(=O)(=O)C2)C1(C)C	95986547	SYYGWYVTIAKZIS-CHWFTXMASA-N	304.412	0.532	0	40	DCAB	
CCn1nc(C(=O)N[C@H]2CCCC[C@@H]2C(=O)NC)ccc1=O	89300113	SQRZSPGITVJNDE-QWRGUYRKSA-N	306.366	0.298	0	40	DCAB	
CN(C)C(=O)c1cc(NC(=O)CCn2cnnn2)ccc1F	524734256	NLYBEIUHDUWADK-UHFFFAOYSA-N	306.301	0.543	0	40	DCAB	
O=C(N[C@H]1C[C@@H](CO)[C@H](O)C1)c1cnn(-c2ccccc2)n1	85468366	UTBHQPHOOOQLMH-COPLHBTASA-N	302.334	0.129	0	40	DCAB	
CC(=O)N[C@H](CCC(=O)O)C(=O)NCCc1ccc(O)cc1	225456553	QKTVHZCBVNESSR-CYBMUJFWSA-N	308.334	0.420	0	40	DCAB	biogenic,in-vitro
CN(C[C@@H]1CCCC[C@@H]1O)C(=O)NC[C@@H]1CN2CCN1CC2	195555403	FPZNLTJOYRMHSN-ZNMIVQPWSA-N	310.442	0.179	0	40	DCAB	
CCS(=O)(=O)N1C[C@@H]2OCCN(Cc3ccc(C)o3)[C@@H]2C1	96248813	FLYUPMHMFRGPBA-KGLIPLIRSA-N	314.407	0.823	0	40	DCAB	
COc1ccc([C@@H](N)c2n[nH]c(Cn3cncn3)n2)cc1OC	95533831	BZTYABBVHMZZOZ-CYBMUJFWSA-N	315.337	0.510	0	40	DCAB	
COCCCNC(=O)CN(c1cccc(F)c1)S(C)(=O)=O	243213716	KGXQDHXEFCASKW-UHFFFAOYSA-N	318.370	0.744	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@]1(CN)C(=O)O	242495736	GOWUMOXBLFACIF-SCRDCRAPSA-N	313.375	0.625	0	40	DCAB	
C[C@@]1(C(N)=O)CN(Cc2ccc(OCC(=O)O)cc2)CCO1	257203234	APDXNBBAZUFNOG-HNNXBMFYSA-N	308.334	0.226	0	40	DCAB	
CNC(=O)[C@@H]1CN(C)CCN(C(=O)Cc2sc(C)nc2C)C1	257318048	VMFZTOKYQDSWDH-GFCCVEGCSA-N	324.450	0.439	0	40	DCAB	
CO[C@@H](C)CNS(=O)(=O)c1ccc2c(c1)C[C@@H](C(=O)O)O2	566617930	OUHATAIBJWVYOX-UFBFGSQYSA-N	315.347	0.388	0	40	DCAB	
CN(C)N(Cc1ccccc1Cl)[C@H]1CS(=O)(=O)C[C@@H]1O	575421872	SHILLRRWOMIZEC-STQMWFEESA-N	318.826	0.777	0	40	DCAB	
CNc1cc(C(=O)N2CCC[C@]2(COC)CC(N)=O)ccn1	585277133	KGFMYNWLFBAIGL-OAHLLOKOSA-N	306.366	0.620	0	40	DCAB	
CCOCC(=O)N1CCn2cc(C(=O)NC(C)C)nc2[C@H]1C	585096406	MLHFSGXIAWUSDZ-LLVKDONJSA-N	308.382	0.961	0	40	DCAB	
CS(=O)(=O)N[C@H]1CCCN(Cc2nnc(C3CC3)o2)C1	98132825	NBNNDSUVKTUMKT-JTQLQIEISA-N	300.384	0.461	0	40	DCAB	
COC(=O)[C@@]1(C)N[C@@H](c2ccc(C)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21	19209062	OJGQHCIGWMQXKO-MRHIQRDNSA-N	316.357	0.802	0	40	DCAB	
Cc1ccc(O[C@H]2CCCN(C(=O)N3CCN(C)CC3)C2)nn1	225465982	AVJWJIVRNDRQPF-AWEZNQCLSA-N	319.409	0.996	0	40	DCAB	
COC1(CNC(=O)CN2C(=O)CCC2=O)Cc2ccccc2C1	225718910	ZVXRNCWICUKMAB-UHFFFAOYSA-N	316.357	0.436	0	40	DCAB	
CCn1c(SCC(=O)NC)nnc1-c1cn(C)nc1OC	12422641	SXCCPFFVHUAEEV-UHFFFAOYSA-N	310.383	0.545	0	40	DCAB	
Cc1nc2n(c(=O)c1C)[C@H](CC(=O)N1CCOCC1)CS2	14034766	YRKDFEIKHDAYAZ-LLVKDONJSA-N	309.391	0.756	0	40	DCAB	
Cc1nnc(CN2CCO[C@@H](C(=O)N3CCCCC3)C2)n1C	1888834771	SXPORRIOCQRWRB-CYBMUJFWSA-N	307.398	0.337	0	40	DCAB	
CN([C@H]1CCN(c2ccn3nccc3n2)C1)S(=O)(=O)C1CC1	1888853903	SSLKTQQOQJLHRE-NSHDSACASA-N	321.406	0.732	0	40	DCAB	
CC(=O)c1ccc(NC(=O)CSc2nncc(=O)n2N)cc1	4338159	NJRBMFJFZOTDKH-UHFFFAOYSA-N	319.346	0.286	0	40	DCAB	
O=C(O)CN1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1O2	12085893	VHYYZENXQRJBFD-HNNXBMFYSA-N	304.302	0.602	0	40	DCAB	
CCN(CC(=O)NC)S(=O)(=O)c1ccc2c(c1)OCCO2	30436108	VSDORCDFNSYDJR-UHFFFAOYSA-N	314.363	0.214	0	40	DCAB	
CC/C(NCCO)=C1/C(=O)NC(=O)N(c2ccccc2C)C1=O	20567615	VGVGBUWZNGDZRH-ACCUITESSA-N	317.345	0.824	0	40	DCAB	
C[C@@H](C(=O)N(C)C[C@@H]1COc2ccccc2O1)S(C)(=O)=O	45881494	MISSMZQQHRHMMJ-WDEREUQCSA-N	313.375	0.718	0	40	DCAB	
Cn1ccnc1CN1CCN(C(=O)Nc2nncs2)CC1	23581802	ACJKNBLOOBAEGK-UHFFFAOYSA-N	307.383	0.621	0	40	DCAB	
CS(=O)(=O)N1CCCN(C(=O)c2ccc3c(c2)CCO3)CC1	24782623	PZBNIAMIOBJMAA-UHFFFAOYSA-N	324.402	0.729	0	40	DCAB	
COC[C@H](C)NC(=O)NC(=O)CN1CCOc2ccccc21	26200031	YFVISNHOSSPXLE-NSHDSACASA-N	307.350	0.746	0	40	DCAB	
O=C(NCCNC(=O)C1CCN(C(=O)NC2CC2)CC1)C1CC1	44835294	ZKJOEHMLBBCPRT-UHFFFAOYSA-N	322.409	0.213	0	40	DCAB	
O=C(CN1CCN(Cc2cscn2)CC1)Nc1nncs1	58216007	UGXLYMRIULSBMY-UHFFFAOYSA-N	324.435	0.751	0	40	DCAB	
C[C@H](NC(=O)NCCCN(C)S(C)(=O)=O)c1cccnc1	48068112	IHMYTIPKOSIRBC-NSHDSACASA-N	314.411	0.723	0	40	DCAB	
C[C@H](NC(=O)COc1ccccc1F)C(=O)N1CCOCC1	58357242	PQLXOVKMQHQFAY-NSHDSACASA-N	310.325	0.568	0	40	DCAB	
O=C1NC(=O)C2(CCN(C(=O)Cc3ccccc3O)CC2)N1	58430399	HIPDLOWAXDYUIH-UHFFFAOYSA-N	303.318	0.135	0	40	DCAB	
COC(=O)C[C@H]1C(=O)NCCN1C(=O)c1c(F)cccc1F	3307261	YBVGHGWAZZTNTF-JTQLQIEISA-N	312.272	0.469	0	40	DCAB	
c1ccc(-n2nnnc2CN2CCC[C@@H]2Cn2cncn2)cc1	69601091	CSKAEMBBMGXSIF-CQSZACIVSA-N	310.365	0.918	0	40	DCAB	
CN1CCNC(=O)C12CCN(C(=O)c1ccncc1F)CC2	67850969	MXVYWKXKESIGDL-UHFFFAOYSA-N	306.341	0.257	0	40	DCAB	
CCOc1ccc(OCCC(=O)O[C@H](C)C(=O)NC(N)=O)cc1	7780386	BSTIJTNSSVHHLZ-SNVBAGLBSA-N	324.333	0.981	0	40	DCAB	
C[C@@H]1CCCN(C(=O)Cn2nnn(-c3ccccc3)c2=O)C1	8251140	BKFJARWFXYXXCU-GFCCVEGCSA-N	301.350	0.688	0	40	DCAB	
CCc1nc([C@H]2CCCN2CCCN2C(=O)CNC2=O)no1	75573261	DFZWCLVDPSYWDD-SNVBAGLBSA-N	307.354	0.711	0	40	DCAB	
C[C@H](Cn1cncn1)NC(=O)CC1(N2CCOCC2)CCCC1	76092580	CZNIWFIEODTJID-CQSZACIVSA-N	321.425	0.818	0	40	DCAB	
NS(=O)(=O)c1cccc(S(=O)(=O)N[C@@H]2CC=CCC2)c1	76308052	QYCKBCHCAZALMU-SNVBAGLBSA-N	316.404	0.721	0	40	DCAB	
CCc1cnc(CN(C(C)=O)[C@@H]2CCN([C@@H]3CCOC3=O)C2)o1	78892299	CXWGGNKRUDIKNM-TZMCWYRMSA-N	321.377	0.975	0	40	DCAB	
CN(C)C(=O)N1Cc2ccnn2[C@H](CCN2CCCC2=O)C1	306123551	APYFJYKCBJSWHC-CYBMUJFWSA-N	305.382	0.934	0	40	DCAB	
C[C@@H](CNC(=O)N1CCC2(CC1)CNC(=O)C2)Cn1cccn1	531205382	LWGNFQDIGHPGSQ-ZDUSSCGKSA-N	319.409	0.831	0	40	DCAB	
CSc1nn(CC(N)=O)c2nc3sc(C)cc3c(=O)n12	40285588	TWGIMBNWFYUORH-UHFFFAOYSA-N	309.376	0.621	0	40	DCAB	
CN(C)CCN1CCC2(CCN(c3ncccn3)CC2)C1=O	96157746	HSFBOZVOTGWZES-UHFFFAOYSA-N	303.410	0.857	0	40	DCAB	
CNC(=O)C[C@@H]1C[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@H]2O1	96218025	OCUNJCYIFAHDSC-SGMGOOAPSA-N	324.402	0.601	0	40	DCAB	
C[C@H](C(N)=O)N1CCN(CCC(=O)c2ccc(F)cc2)CC1	97232031	XAVZTQZKEIWKIQ-GFCCVEGCSA-N	307.369	0.890	0	40	DCAB	
CC(C)(C(=O)N1CCC[C@H]1c1ccnc(O)n1)n1cncn1	257261301	LGPSRKDGPVRYIY-NSHDSACASA-N	302.338	0.873	0	40	DCAB	
COc1ccc([C@@H]2CNCCN2C(=O)c2cncnc2O)cc1	257269917	MRYPDSKJKRXCAX-AWEZNQCLSA-N	314.345	0.978	0	40	DCAB	
CC(C)Oc1ccc(C(=O)N=c2ncn(CC(=O)O)[nH]2)cc1	647782486	OQQPLUVTSOPMTH-UHFFFAOYSA-N	304.306	0.824	0	40	DCAB	
COc1cccc(CC(=O)N(C)[C@@H]2CC[C@@H](C(N)=O)[C@@H]2O)c1	585281568	ZQZDWZDAGXTVHQ-NFAWXSAZSA-N	306.362	0.321	0	40	DCAB	
CNC(=O)C[C@@H]1CN(C(=O)c2ccnc(OC)c2)C[C@@H]1OC	585278059	PUMYXOJCUQQMQI-NEPJUHHUSA-N	307.350	0.313	0	40	DCAB	
CNC(=O)C[C@H]1CN(C(=O)c2ccc(C)nc2O)C[C@@H]1OC	585279328	YDHALDSVLBBTDU-JQWIXIFHSA-N	307.350	0.319	0	40	DCAB	
CCOCc1nnc2n1CCN(C(=O)CC1(O)CCC1)[C@@H](C)C2	585098684	WXWVZMLCFOYEKW-LBPRGKRZSA-N	322.409	0.893	0	40	DCAB	
COc1cc(C=c2sc3n(c2=O)CCN=3)cc(OC)c1OC	585680348	WSSHQMIFHCIUQR-UHFFFAOYSA-N	320.370	0.398	0	40	DCAB	
Cc1nc(=O)c2nnn(C[C@H]3CCCN3C(=O)C3CCC3)c2[nH]1	19286489	ORRHLMWHXOMUDT-LLVKDONJSA-N	316.365	0.614	0	40	DCAB	
COC[C@H](C)NC(=O)Cn1nc(-c2cccs2)cc(N)c1=O	19456650	VGBQQULCCGKGPR-VIFPVBQESA-N	322.390	0.705	0	40	DCAB	
C[C@@H](C(=O)O)N(CCC(=O)O)S(=O)(=O)c1ccccc1	2042297	JTNDCFYLUMGNQP-VIFPVBQESA-N	301.320	0.625	0	40	DCAB	
O=C1CC[C@@H](c2nc(CNS(=O)(=O)c3ccccc3)no2)N1	1775964224	XLBLXPJCJZIVBF-JTQLQIEISA-N	322.346	0.499	0	40	DCAB	biogenic,in-vitro
CNCC1CCN(S(=O)(=O)N2C[C@@H](C)OC[C@H]2C)CC1	88960734	KRNXEFJHFMEGLN-VXGBXAGGSA-N	305.444	0.272	0	40	DCAB	
CCOc1ccccc1NC(=O)C(=O)NC[C@@](C)(O)CCOC	265538757	JONUQTBMPGCWOX-INIZCTEOSA-N	324.377	0.928	0	40	DCAB	
CC(C)NC(=O)[C@@H]1[C@@H]2C(=O)NN=C(c3ccccc3N)[C@@]21C	19450030	WYFWSRUXRHITQV-HWWQOWPSSA-N	300.362	0.880	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc(=O)n(CC(=O)c2ccccc2)c1	31710526	KUYMQRHHWHMUCT-UHFFFAOYSA-N	320.370	0.982	0	40	DCAB	
COc1ccc(F)cc1[C@@H](C)NC(=O)CN(C)S(C)(=O)=O	40553664	XAWVLAUEKXNOGN-SECBINFHSA-N	318.370	0.903	0	40	DCAB	
COc1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@](CO)(O3)[C@@H]2C1=O	4379998	BJEVEMRRSNALSU-NFFDBFGFSA-N	301.298	0.501	0	40	DCAB	
CCn1c(=O)c2c(nc3n2CC(C(C)(C)C)=NN3)n(C)c1=O	10329500	RRBJJCWYJWEFJJ-UHFFFAOYSA-N	304.354	0.744	0	40	DCAB	
CCN(CC)C[C@H](O)CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2	526180	QSLQVIBFXQMVCH-JYJNAYRXSA-N	319.449	0.970	0	40	DCAB	biogenic
N=C(N)NC1=NC(=O)[C@H](CC(=O)NCc2ccccc2)S1	20636295	DLGUABTYFHJRNI-VIFPVBQESA-N	305.363	0.174	0	40	DCAB	
COc1ccc(/C=c2/sc3nc(=O)c(C)nn3c2=O)cc1	12340831	VMOGMNVDOQMWHN-YRNVUSSQSA-N	301.327	0.376	0	40	DCAB	
Nc1nccnc1C(=O)N1CCN(C(=O)N2CCCCC2)CC1	22476502	MJRXZZKAPSNDRX-UHFFFAOYSA-N	318.381	0.423	0	40	DCAB	
CC(=O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)c1	100377119	YQBLFXRVZSTXBF-AYMQEEERSA-N	313.309	0.695	0	40	DCAB	
COc1cccc(CNC(=O)CN2CSCC2=O)c1OC	58688816	RYMNZAFRGGJRKW-UHFFFAOYSA-N	310.375	0.853	0	40	DCAB	
C[C@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCOCC2)C1=O	3460152	DYJAIDXXLDHNLI-MRXNPFEDSA-N	317.345	0.312	0	40	DCAB	
Cc1cnn(C[C@H]2CN(Cc3nnnn3C3CC3)CCO2)c1	69445517	POJFLAJQZGZQMN-CYBMUJFWSA-N	303.370	0.414	0	40	DCAB	
CCc1nnc2n1CCN(C(=O)[C@H]1CC(=O)N(CC3CC3)C1)C2	69464604	KBHKMVBGWLAAAP-LBPRGKRZSA-N	317.393	0.441	0	40	DCAB	
CC1CCN(CCNC(=O)NC[C@@H]2CCS(=O)(=O)C2)CC1	48754814	HETPNKIENBJJFD-ZDUSSCGKSA-N	317.455	0.452	0	40	DCAB	
CNC(=O)C1CCN(CN2C(=O)NC3(CCCCC3)C2=O)CC1	13008186	WSHHOXLGVRGVAT-UHFFFAOYSA-N	322.409	0.657	0	40	DCAB	
COC(=O)CNC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1	69527558	XDTFXSQLKZBTKY-LBPRGKRZSA-N	305.334	0.972	0	40	DCAB	
Cn1cc(S(=O)(=O)N2CCN(Cc3ccccn3)CC2)cn1	39973430	RDGSWMCDFUYONL-UHFFFAOYSA-N	321.406	0.322	0	40	DCAB	
CCOCCCNC(=O)CN(c1ccccc1)S(C)(=O)=O	409128574	PSJMZSZDAPGCCA-UHFFFAOYSA-N	314.407	0.995	0	40	DCAB	
CN(C)C(=O)[C@H](Sc1nc(N)nc(N)n1)c1ccccc1	5505992	XLMOBZJBSHHBFC-SECBINFHSA-N	304.379	0.958	0	40	DCAB	
O=C(NCCO)[C@@H](C(=O)c1ccc(F)cc1)n1ccccc1=O	4700287	GTQLXGXKAXUIAG-CQSZACIVSA-N	318.304	0.520	0	40	DCAB	
C[C@@H]1CCCCN1C(=O)c1ccc(CNS(N)(=O)=O)cc1	89929734	KJPDXEAVUUVIPX-LLVKDONJSA-N	311.407	0.994	0	40	DCAB	
CCN(Cc1ccccc1)C(=O)CNC(=O)CC[S@@](C)=O	89969275	BBSMNQLTSMLNJP-NRFANRHFSA-N	310.419	0.920	0	40	DCAB	
CC[C@@H](O)CN1CCN(C(=O)[C@@H]2CCCN(C(C)=O)C2)CC1	71881758	LTKHMOKFSAXSAG-HUUCEWRRSA-N	311.426	0.160	0	40	DCAB	
C[C@](O)(CNC(=O)c1cccc2c1OCO2)CN1CCOCC1	72306608	ZWAZHOHZCGHJTD-INIZCTEOSA-N	322.361	0.228	0	40	DCAB	
CN1CCC(NC(=O)c2c[nH]c(=O)c(Br)c2)CC1	76042980	UPYGONAYKYVZNF-UHFFFAOYSA-N	314.183	0.961	0	40	DCAB	
Cn1nc(CN(CCN2CCOCC2)c2ccccc2)[nH]c1=O	95996069	DFYPQKKLCYANLL-UHFFFAOYSA-N	317.393	0.447	0	40	DCAB	
Cn1cc(CCNC(=O)N2CCC[C@H](c3nncn3C)C2)cn1	89755682	FIXRSYNSBHGGEV-ZDUSSCGKSA-N	317.397	0.680	0	40	DCAB	
C[C@H]1Cc2ccccc2N1C(=O)Cn1cnnc1[S@@](C)=O	112226653	NERGPRYVRWYBIH-CWKPULSASA-N	304.375	0.993	0	40	DCAB	
CCc1noc([C@H](C)N2CC[C@H](N3CCN(C(C)=O)CC3)C2)n1	1045993724	ZKTBJESKWAJOMM-JSGCOSHPSA-N	321.425	0.931	0	40	DCAB	
CC[C@H](C)Nc1ccc(S(=O)(=O)NCCO)cc1C(=O)O	217588895	HIUDWHOWSGCTPB-VIFPVBQESA-N	316.379	0.866	0	40	DCAB	
CCc1nnc(NC(=O)NC[C@@H]2CCS(=O)(=O)C2)s1	48473763	XSVAGJOYCVJIOG-ZETCQYMHSA-N	304.397	0.657	0	40	DCAB	
O=C(NC[C@H](O)C(F)(F)F)c1cc(-n2cccn2)ccn1	96450024	OGMGUWTUFKQCGU-JTQLQIEISA-N	300.240	0.920	0	40	DCAB	
CC(C)CN1C[C@@H]2C[C@@H](O)CN2C2(C1)CN(C1CCOCC1)C2	514289526	NGMSNDAYWVZSDB-DLBZAZTESA-N	323.481	0.627	0	40	DCAB	biogenic,in-vitro
CNC(=O)CN1CCCC12CCN(C(=O)[C@@H]1CCCO1)CC2	96075255	UEKPQWJEOXQYCO-ZDUSSCGKSA-N	309.410	0.368	0	40	DCAB	
CNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3cccnc3)C[C@H]2N1C(C)C	96054236	MSRGAJDWPVKIEP-SOUVJXGZSA-N	316.405	0.751	0	40	DCAB	
COc1ccc2nnc(CNC(=O)c3snnc3C)n2n1	252489452	JRGGYHJREAWJEW-UHFFFAOYSA-N	305.323	0.223	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(=O)CCOc2ccccc2F)CCN1	257203835	ARWHIGVZJCMPIB-LBPRGKRZSA-N	309.341	0.141	0	40	DCAB	
CCOC[C@H]1CN(C)C2(C1)CN(C(=O)c1cnc(C)cn1)C2	585093898	NYEHFBDHRHVHDC-CYBMUJFWSA-N	304.394	0.968	0	40	DCAB	
CNC(=O)C[C@]1(COC)CN(Cc2ccnc(C)n2)CCO1	585275673	HVZLSIRDCLZWFK-OAHLLOKOSA-N	308.382	0.139	0	40	DCAB	
CC(C)C(=O)NCCNC(=O)c1cnc2ccccn2c1=O	58024559	QABIUJNZVVCIAI-UHFFFAOYSA-N	302.334	0.197	0	40	DCAB	
O=C(NCc1ccco1)NC[C@H]1CCC[C@@]12NC(=O)NC2=O	95405188	USZLQXWLHUZDKG-YMTOWFKASA-N	306.322	0.457	0	40	DCAB	
CCc1nn(CC(=O)NCCOC)c(=O)c2cc3occc3n12	5149380	FDARTSDDJBJIOF-UHFFFAOYSA-N	318.333	0.567	0	40	DCAB	
O=C(NCCN1CCOCC1)[C@@H]1CC(c2ccccc2O)=NO1	19347983	GTIIMKKOPYMICJ-HNNXBMFYSA-N	319.361	0.334	0	40	DCAB	
CCn1nccc1C(=O)N1CCC[C@@H](NC(=O)CN(C)C)CC1	19749096	DHACBBHXCMJEMP-CYBMUJFWSA-N	321.425	0.576	0	40	DCAB	
CC(=O)Cn1c(=O)c2c3c(cnc2n(C)c1=O)C(=O)CCC3	19962358	KBXCRTGZSOLWMJ-UHFFFAOYSA-N	301.302	0.203	0	40	DCAB	
CCOC[C@@H]1CN(C(=O)NCc2nn(CC)nc2C)CCO1	528029451	ZTGFHXHRBKGTCN-LBPRGKRZSA-N	311.386	0.553	0	40	DCAB	
CN(C)C1CCN(S(=O)(=O)c2ncn(C)c2Cl)CC1	35247451	HMVAUXGSLNJESX-UHFFFAOYSA-N	306.819	0.788	0	40	DCAB	
CC(C)N1C[C@@]2(CCN(C(=O)c3cn(C)cn3)C2)COCC1=O	2037985145	YULAMVFYJFQIKG-INIZCTEOSA-N	320.393	0.520	0	40	DCAB	
O=C(NCc1ccc(F)cc1F)[C@@H]1C[C@@]2(CNCCO2)CO1	2056226242	NUKYBNXMZKNYTE-DZGCQCFKSA-N	312.316	0.729	0	40	DCAB	
CCN1CCN(CC(=O)Nc2ccc(C(C)=O)cc2)C(=O)C1=O	4326376	LYSJLZOCVKWQKC-UHFFFAOYSA-N	317.345	0.518	0	40	DCAB	
CCCCNC(=O)CN1CCN([C@H](C)c2nc(C)no2)CC1	40489926	CLAOSMSGRGLKGU-GFCCVEGCSA-N	309.414	0.973	0	40	DCAB	
Cc1cc(NC(=O)COC(=O)[C@@H]2[C@@H]3C[C@H]4OC(=O)[C@H]2[C@H]4C3)no1	100646878	WWQCLVLBDLKRQQ-BIGPTGISSA-N	320.301	0.662	0	40	DCAB	
COc1ccc(C)cc1S(=O)(=O)N[C@H](C(=O)O)[C@@H](C)O	36967172	ZXWNXQYCNXJADN-KCJUWKMLSA-N	303.336	0.116	0	40	DCAB	
Cc1nc2sc3c(c2c2nc(C(=O)NCCO)nn12)CCC3	2232936	AHOWBYLQBAXJOA-UHFFFAOYSA-N	317.374	0.858	0	40	DCAB	
COC[C@H](C)NC(=O)C1=NN(c2ccccc2)C(=O)[C@H](C)N1	32660571	ZKWUVYFMRRMRRN-QWRGUYRKSA-N	304.350	0.476	0	40	DCAB	
Cc1ccn2cc(C(=O)NCC3(C(N)=O)CCOCC3)nc2c1	52743430	HOADESZHEWGDAD-UHFFFAOYSA-N	316.361	0.655	0	40	DCAB	
COc1ccc(OCCN2CCN(S(C)(=O)=O)CC2)cc1	16437809	IHRROHGRPBRJSS-UHFFFAOYSA-N	314.407	0.651	0	40	DCAB	
NC(=O)C(NC(=O)c1ccc(-c2ccc(F)cc2)s1)C(N)=O	42788896	BYSWYHZLHZGDLL-UHFFFAOYSA-N	321.333	0.623	0	40	DCAB	
O=C(NCc1ccc2c(c1)OCO2)N[C@H]1CCCCNC1=O	42841825	MYMYOPVDOXWGPI-NSHDSACASA-N	305.334	0.883	0	40	DCAB	
NC(=O)CN1CCCN(C(=O)NCCc2ccc(F)cc2)CC1	47672038	KQYOOEVYRNGULP-UHFFFAOYSA-N	322.384	0.571	0	40	DCAB	
C[C@@H]1CN(C[C@H](O)CN2CCC[C@@H]2Cn2cncn2)C[C@@H](C)O1	69490231	XIIDOIAPWHAMKG-FPCVCCKLSA-N	323.441	0.213	0	40	DCAB	
CC[C@H](CO)NC(=O)NC[C@]1(N2CCOCC2)CCSC1	65479750	UTRHQEJUKTVPMY-TZMCWYRMSA-N	317.455	0.264	0	40	DCAB	
O=C1NC(=O)[C@@H](CC(=O)N2CCC[C@@H]2Cc2ccc(F)cc2)N1	65501021	NMBMVNHSCQBWLO-CHWSQXEVSA-N	319.336	0.957	0	40	DCAB	
Cc1n[nH]c(C)c1NC(=O)CN1CCN(C(=O)[C@H]2C[C@H]2C)CC1	96441467	SEMLPPBECDWGQT-MFKMUULPSA-N	319.409	0.765	0	40	DCAB	
O=C1CN(C(=O)COC(=O)[C@H]2C[C@H]2c2ccccc2F)CCN1	71881748	JKSVVUXSAVAPIM-RYUDHWBXSA-N	320.320	0.431	0	40	DCAB	
Cc1nn(C)c(C)c1[C@H]1CCCN1C[C@H](O)CN1CCOCC1	72253977	JLIDIHWWLSPUQU-HZPDHXFCSA-N	322.453	0.867	0	40	DCAB	
CC[C@H](C(=O)N1CCCN(CCN(C)C)CC1)N1CCCC1=O	72307121	XHZNIOMGUMTSCE-OAHLLOKOSA-N	324.469	0.483	0	40	DCAB	
O=C(CSc1cn[nH]n1)N1CCN(c2ncccn2)CC1	97227686	QPVKLMUKYRLLHP-UHFFFAOYSA-N	305.367	0.036	0	40	DCAB	
CC(C)(C)OC(=O)[C@@H](O)CNC(=O)CCc1cscn1	95456541	NEUBSVNKCCBMKI-JTQLQIEISA-N	300.380	0.895	0	40	DCAB	
C[C@H]1CN(C(=O)Cn2nnc3ccccc3c2=O)C[C@H]1N(C)C	78894741	ONTWNBGLUXZOKG-SMDDNHRTSA-N	315.377	0.200	0	40	DCAB	
O=C1CCC(C(=O)N2CCO[C@@H](c3ccc(F)cc3)C2)=NN1	65624703	RHKQGDSPOGLAGU-CYBMUJFWSA-N	305.309	0.992	0	40	DCAB	
CC(=O)N1CCC(C(=O)N2CC3(COC(C)(C)OC3)C2)CC1	70971443	FMZAWAVDSUYWMU-UHFFFAOYSA-N	310.394	0.856	0	40	DCAB	
CC(C)n1cc(S(=O)(=O)NCCN2CCOCC2)cn1	72239259	TZMKNXCPUFPGQS-UHFFFAOYSA-N	302.400	0.075	0	40	DCAB	
Cn1nc(C(=O)NCc2ccccn2)c2c1CCS(=O)(=O)C2	41070321	AARFUKQBNAERCM-UHFFFAOYSA-N	320.374	0.216	0	40	DCAB	
Cc1nc(NS(C)(=O)=O)sc1C(=O)NC[C@@H]1CCCO1	225877176	QNEYXZKWGOLWLQ-QMMMGPOBSA-N	319.408	0.732	0	40	DCAB	
C[C@H](O)CNc1cc(N2CCCc3c(cnn3C)C2)ncn1	567239762	AJCQPVMLOHTYNI-NSHDSACASA-N	302.382	0.956	0	40	DCAB	
CN(C)c1cncc(O[C@H]2CCN(C(=O)c3cnccn3)C2)n1	225401873	GYVYPYKSUIMVRY-NSHDSACASA-N	314.349	0.626	0	40	DCAB	
CN1C[C@@H]2[C@H](C1)c1nc(N3CCCC3)ncc1CS2(=O)=O	96251950	UMGZSJBYEIKKHX-NWDGAFQWSA-N	308.407	0.403	0	40	DCAB	
Cc1ccc(N2CC3(C[C@@H](OCC(=O)N(C)C)CS3)C2)nn1	247997710	MWVPJXRAXRKREH-GFCCVEGCSA-N	322.434	0.954	0	40	DCAB	
CC1(C)CN(S(C)(=O)=O)C[C@@H]2CN(CC3CC3)CCN21	253394501	BCVRXNDIGGBCAY-ZDUSSCGKSA-N	301.456	0.436	0	40	DCAB	biogenic,in-vitro
Cc1cc(C[C@@H]2COCCN(C(=O)c3c[nH]cn3)C2)ncn1	257205102	AXRJBMUZNGHHCX-LBPRGKRZSA-N	301.350	0.839	0	40	DCAB	
Cc1nccc(CN2CC[C@@H](c3[nH]ncc3S(C)(=O)=O)C2)n1	257234930	GVQSJIBKUYEWCJ-LLVKDONJSA-N	321.406	0.901	0	40	DCAB	
Cc1nc(CC(=O)N2CCN(C(C)C)[C@@H](C(N)=O)C2)cs1	257333362	YBGMBGFSIKAAST-GFCCVEGCSA-N	310.423	0.401	0	40	DCAB	
CN1CCN(C(=O)c2n[nH]c3ccccc23)C[C@@H](C(N)=O)C1	257341570	ZKXPXQREKRIMNL-JTQLQIEISA-N	301.350	0.052	0	40	DCAB	
Cn1nccc1C(=O)N1CCC[C@]12CC(C)(C)O[C@H]2CC(N)=O	585288403	ZSPYIODTMOPGKR-BLLLJJGKSA-N	320.393	0.838	0	40	DCAB	
C[C@H](C(=O)NCCc1cccs1)N1CCN(CCO)CC1	58013781	WFEMYCMYMDLOCW-CYBMUJFWSA-N	311.451	0.405	0	40	DCAB	
C=C(C)C(=O)OCCOCCOCCOCCOCCOC	116432827	LJFWOCHHKHGDMI-UHFFFAOYSA-N	320.382	0.819	0	40	DCAB	
CNC(=O)NC(=O)CSc1nnnn1-c1ccc(C)c(C)c1	5392224	FYLIESZGPNOQRW-UHFFFAOYSA-N	320.378	0.827	0	40	DCAB	
CCOc1ncccc1C(=O)N1CCO[C@@](C)(C(=O)NC)C1	1848352387	IQAGVWLWQNRILJ-OAHLLOKOSA-N	307.350	0.457	0	40	DCAB	
CN(C)CCN1CC[C@]2(CCCN(C(=O)C3CC(O)C3)C2)C1=O	1614940867	XTEZIBGPEAAKDN-KVULBXGLSA-N	323.437	0.160	0	40	DCAB	
O=C(Cc1cccnc1)NCc1nc(-c2cc[nH]c(=O)c2)no1	225802327	VSVTWCQCVMNNHE-UHFFFAOYSA-N	311.301	0.679	0	40	DCAB	
O=C1CN(C(=O)[C@@H]2CCCN(C(=O)c3cccs3)C2)CCN1	40496206	AOWAEPUFQMTVBJ-LLVKDONJSA-N	321.402	0.559	0	40	DCAB	
CCOc1ccccc1/C=c1/sc2nc(=O)c(C)nn2c1=O	199691	OLNFKQMJBJKRFN-XYOKQWHBSA-N	315.354	0.766	0	40	DCAB	
COC(=O)c1ccc(CNC(=O)[C@H](C)N2CCOCC2)cc1	29122914	VHZJLARTPUHLTL-LBPRGKRZSA-N	306.362	0.810	0	40	DCAB	
CCOC(=O)C(=O)NCc1nnn(Cc2ccccc2)c1N	1576562	ZBLUTWXQFJTHRW-UHFFFAOYSA-N	303.322	0.088	0	40	DCAB	
CCc1cc(NC[C@@H](O)CN2CCCCC2)n2ncnc2n1	52131511	DPZWMTXASZIEMR-CYBMUJFWSA-N	304.398	0.945	0	40	DCAB	
O=C(CC[C@H]1NC(=O)NC1=O)NCCSc1ccccc1	32748204	WROCUJNHVUVART-LLVKDONJSA-N	307.375	0.883	0	40	DCAB	
COc1ccc([C@H](NC(=O)CN(C)CC(N)=O)C2CC2)cc1	47496089	OWNWMFAVQJPADK-MRXNPFEDSA-N	305.378	0.680	0	40	DCAB	
CN(C[C@@H]1COc2ccccc2O1)C(=O)c1nccnc1N	24662113	TXMUYNVOLVDANK-SNVBAGLBSA-N	300.318	0.971	0	40	DCAB	
S=C(NNC(=S)N1CCOCC1)NC1CCCCC1	61252462	LSWRZWRIYNBVIR-UHFFFAOYSA-N	302.469	0.905	0	40	DCAB	
CCc1ccc(N2C(=O)[C@H]3NN=C(C(=O)OC)[C@H]3C2=O)cc1	100857534	NCEUTQXYMUSLCC-QWRGUYRKSA-N	301.302	0.239	0	40	DCAB	
C[C@H](NC(=O)NCCCNS(C)(=O)=O)c1ccncc1	47903380	OEGALLQVRZTHQY-JTQLQIEISA-N	300.384	0.381	0	40	DCAB	
C[C@H](Cc1ccco1)NC(=O)N1CCN(S(C)(=O)=O)CC1	44970323	HKAGUWDNAFXFNT-LLVKDONJSA-N	315.395	0.497	0	40	DCAB	
NC(=O)CSc1nnc(-c2ccncc2)n1CCCCO	10312585	ONXWCPCEVLBCLW-UHFFFAOYSA-N	307.379	0.690	0	40	DCAB	
C[C@H](NC(=O)CN1C[C@@H](C(N)=O)Oc2ccccc21)C1CC1	12651757	ACICUENWHBNYEC-HZMBPMFUSA-N	303.362	0.654	0	40	DCAB	
C[C@H](CN1CCOCC1)NC1=NS(=O)(=O)c2ccccc21	48336694	RJYGYIJVQYVMGK-LLVKDONJSA-N	309.391	0.446	0	40	DCAB	
CN1CCN(C2=N[C@H](CC(=O)Nc3ccccc3)C(=O)N2)CC1	13693026	XRMWAEQEVILFBK-CYBMUJFWSA-N	315.377	0.117	0	40	DCAB	
Cc1cc(NC(=O)CN2CCN(CCOC(C)C)CC2)nn1C	23095266	XEWBBADTNCDVJD-UHFFFAOYSA-N	323.441	0.710	0	40	DCAB	
COc1ccc(NCC(=O)N[C@H]2CCS(=O)(=O)C2)c(C)c1	65493255	AQCYEGLXKYJNDQ-NSHDSACASA-N	312.391	0.719	0	40	DCAB	
CC(=O)NCc1ccc(C(=O)CSc2nnnn2C)cc1	7736005	OINIXXMJPAGWOO-UHFFFAOYSA-N	305.363	0.821	0	40	DCAB	
O=CN(CCS(=O)(=O)N1CCCCC1)Cc1ccccn1	8993293	DSNXTKIPKZVMHB-UHFFFAOYSA-N	311.407	0.856	0	40	DCAB	
O=C(O)c1ccc2c(c1)S(=O)(=O)N(C[C@H]1CCCO1)C2=O	19669749	XVBZSMNBPKYVMI-SECBINFHSA-N	311.315	0.708	0	40	DCAB	in-vitro
C[C@@H]1CN(C)CCN1C(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1	89937841	ZQRCBRVDZDVERT-CHWSQXEVSA-N	305.378	0.791	0	40	DCAB	
CCCN(C[C@H]1COc2ccccc2O1)C(=O)[C@H]1CNC(=O)N1	89958878	LKSLKQLFIFPFAS-NWDGAFQWSA-N	319.361	0.746	0	40	DCAB	
Cn1cc(Cn2nnc3c(cnn3-c3ccccc3)c2=O)cn1	84318555	JCHCDJMLKBQOES-UHFFFAOYSA-N	307.317	0.759	0	40	DCAB	
O=S(=O)(NC[C@@H]1CN2CCC[C@@H]2CO1)c1cccs1	84442249	XKFSGPAPYXTYEO-GHMZBOCLSA-N	302.421	0.890	0	40	DCAB	
Cc1ccc(CC(=O)N2CCN([C@H]3CCC[C@H]3O)CC2)cn1	78788591	MNOAHQQMJCDZOZ-JKSUJKDBSA-N	303.406	0.990	0	40	DCAB	
CCCN(C(=O)NC[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1	95444201	SMBQWWMNYZGBIP-RYUDHWBXSA-N	304.412	0.774	0	40	DCAB	
O=C1CC[C@@H](NS(=O)(=O)N2CCC[C@H]2c2ccco2)CN1	78880917	XFSZJCBZJIQNNC-MNOVXSKESA-N	313.379	0.530	0	40	DCAB	
O=C(CC[C@H]1NC(=O)NC1=O)N[C@H]1CCOc2ccccc21	97922866	CBXPBIIOUKOUCP-WDEREUQCSA-N	303.318	0.615	0	40	DCAB	
COc1cnc(C(=O)N2C[C@@H](C)[C@@H](N3CCOCC3)C2)nc1	551196912	CTQFMFHABZLGRM-YPMHNXCESA-N	306.366	0.278	0	40	DCAB	
Cc1nc(-c2ccc(F)cc2)n(CC(N)=O)c(=O)c1CCO	67301112	DYNILBSDEUUCTK-UHFFFAOYSA-N	305.309	0.378	0	40	DCAB	
C[C@H](OC[C@H]1CCCO1)C(=O)Nc1ccn([C@@H]2CCNC2)n1	547691698	NGPUPIFZLISNFK-YNEHKIRRSA-N	308.382	0.940	0	40	DCAB	
CCOC(=O)[C@@]1(CN)[C@H](c2ccc(F)cc2)[C@@H]1S(C)(=O)=O	218536237	CLEKZLFEZSGJQW-DYEKYZERSA-N	315.366	0.844	0	40	DCAB	
Cc1cnc(C(=O)N2CC[C@@]3(C[C@@H]3C(=O)NC3CC3)C2)cn1	96227607	JMCHXQUDXPOXCL-MLGOLLRUSA-N	300.362	0.916	0	40	DCAB	
CC(=O)N1CC2(CCN(C(=O)c3ccc[nH]3)CC2)C[C@@H]1C(=O)O	96268489	YAPYTDPXQHRTSR-CYBMUJFWSA-N	319.361	0.943	0	40	DCAB	
CN(C)C(=O)NCc1nn(C)c2c1CN(C1CCOCC1)C2	96259103	XOKCVZYHMVRGGF-UHFFFAOYSA-N	307.398	0.686	0	40	DCAB	
Cc1nc(C(=O)N2CCOCC2)cc(N2C[C@H](C)O[C@H](C)C2)n1	96182762	NKZVLIHDSSKSQU-TXEJJXNPSA-N	320.393	0.871	0	40	DCAB	
CCOC(=O)[C@]1(N)[C@@H](c2ccc(F)cc2)[C@H]1S(C)(=O)=O	242649046	RSPYTXSSTGQENQ-LOWVWBTDSA-N	301.339	0.597	0	40	DCAB	
CS(=O)(=O)N1CCC(N2CCOC[C@H]2c2ccn[nH]2)CC1	257320333	VWHMYBMKJOYXOK-ZDUSSCGKSA-N	314.411	0.207	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(=O)CCOc2cccc(F)c2)CCN1	257236378	HBXMHMRVVPPJGM-ZDUSSCGKSA-N	309.341	0.141	0	40	DCAB	
CSc1ccc([C@H](O)CNC(=O)CN2C(=O)CCC2=O)cc1	96103054	GUYACTSBQCKQSU-GFCCVEGCSA-N	322.386	0.707	0	40	DCAB	
CSCC(=O)N1CC2(C[C@@H](OCC(=O)N(C)C)CS2)C1	575402387	BXOJYGNNWARIPI-SNVBAGLBSA-N	318.464	0.541	0	40	DCAB	
CO[C@H]1CCCN(C(=O)CCc2cnn(C)c2)[C@H]1CCC(N)=O	585278122	QSOMEDTWKCBUEW-KBPBESRZSA-N	322.409	0.624	0	40	DCAB	
CO[C@H]1[C@H](CNC(=O)CCc2cccnc2)COC[C@H]1OC	1615127902	GIBWAIMFOYFPAT-FMKPAKJESA-N	308.378	0.807	0	40	DCAB	
Cc1cc(CN2CCO[C@H](C(=O)N3CCSCC3)C2)no1	1888900814	JMKOFWWUJODIBG-ZDUSSCGKSA-N	311.407	0.759	0	40	DCAB	
CC(C)c1noc(CN2CCC[C@H](NS(C)(=O)=O)C2)n1	41622496	FQIMIIKBIYJQHA-JTQLQIEISA-N	302.400	0.707	0	40	DCAB	
O=C1CCCc2c1cnc1nc(N3CCOCC3)[nH]c(=O)c21	12409507	FJFFQLJIBQLSSK-UHFFFAOYSA-N	300.318	0.674	0	40	DCAB	
OCCN1CCN(C[C@H](O)COC[C@@H]2C[C@H]3CC[C@H]2C3)CC1	106219894	SHXPZYFBFXCBKJ-QAETUUGQSA-N	312.454	0.410	0	40	DCAB	
O=C(NCCn1nc2c(cc1=O)CCCC2)c1cccnc1O	575608903	PWYFTWPOEPRTGD-UHFFFAOYSA-N	314.345	0.653	0	40	DCAB	
Cc1cn2c3c(=O)n(CCCO)c(=O)n(C)c3nc2n1C(C)C	4370472	DXSSOHXPBAYLKW-UHFFFAOYSA-N	319.365	0.421	0	40	DCAB	
NS(=O)(=O)NC[C@H]1CCCN(C(=O)Cc2ccsc2)C1	40378438	HJWVLKGJCHWRBO-LLVKDONJSA-N	317.436	0.322	0	40	DCAB	
O=c1[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2s1	103948	SYOAHCVIHIKOIP-UHFFFAOYSA-N	300.361	0.611	0	40	DCAB	
O=C1[C@H]2ON3CCOC[C@H]3[C@@H]2C(=O)N1c1ccc(Cl)cc1	100920570	XYHVDHOGTZELOX-SRVKXCTJSA-N	308.721	0.844	0	40	DCAB	
CCCN(CCC)C(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C	29518283	YSNWPAAFMCQKJO-UHFFFAOYSA-N	318.377	0.894	0	40	DCAB	
CCOC(=O)CN1CCC(C(=O)N2C[C@H](C)O[C@H](C)C2)CC1	51764756	NJESQKRSJYZCLP-BETUJISGSA-N	312.410	0.897	0	40	DCAB	
CN(C)CCCNc1c(NCC2(N(C)C)CCCC2)c(=O)c1=O	101681017	MEEPXDBIVBVBAS-UHFFFAOYSA-N	322.453	0.933	0	40	DCAB	
CC(C)CN1CCO[C@H](CNC(=O)N[C@@H](C)Cn2cccn2)C1	89840197	MITDBDPRNMGZKN-LSDHHAIUSA-N	323.441	0.928	0	40	DCAB	
Cc1cc(N2CCN(CC(=O)N3CCCCC3)CC2)nc(N)n1	54104328	TUZSYUPAYIQCKQ-UHFFFAOYSA-N	318.425	0.502	0	40	DCAB	
CSCCNC(=O)C[C@@H]1C(=O)NCCN1Cc1cccnc1	64040814	JPKIPFAQKUNVNF-CYBMUJFWSA-N	322.434	0.251	0	40	DCAB	
Cn1cc(S(=O)(=O)Nc2cccc(F)c2)c(=O)n(C)c1=O	4337573	KTNQUDLDGIDHRR-UHFFFAOYSA-N	313.310	0.024	0	40	DCAB	
Cc1nnc(NC(=O)CN2CCCC[C@@H]2Cn2cncn2)s1	69659279	DOZLUHMVACNZDI-LLVKDONJSA-N	321.410	0.931	0	40	DCAB	
CC[C@@H]1CN(C(=O)[C@H]2CCCCN2S(C)(=O)=O)CCO1	65612591	ZHVXANXDHORJFT-VXGBXAGGSA-N	304.412	0.438	0	40	DCAB	
COC(=O)CCNC(=O)[C@H](C(C)C)N1C[C@@H](C)O[C@H](C)C1	65612501	DAXIFEUULGYKDC-BZPMIXESSA-N	300.399	0.800	0	40	DCAB	
CCONC(=O)CNC(=O)c1ccc(N2CCCC2=O)cc1	8768048	BSUUFJCZGALZQQ-UHFFFAOYSA-N	305.334	0.611	0	40	DCAB	
Cc1c(NC(=O)CSc2nnnn2C)cccc1C(=O)O	67197411	IATYCCIWSYLWBL-UHFFFAOYSA-N	307.335	0.948	0	40	DCAB	
CCn1ccnc(N2CCN(c3cc(OC)ccn3)CC2)c1=O	91010313	VPJDXZXMCISKAG-UHFFFAOYSA-N	315.377	0.993	0	40	DCAB	
COc1cccc(CN2C(=S)N[C@H]3CS(=O)(=O)C[C@@H]32)c1	9303296	UNZRSVYPDIXITB-RYUDHWBXSA-N	312.416	0.551	0	40	DCAB	
Cc1ccc(S(=O)(=O)CCN2CCN(CCO)CC2)cc1	19881434	LVXSSRJUBBKYOU-UHFFFAOYSA-N	312.435	0.379	0	40	DCAB	
C[C@H](O)CN1CCN([C@@H](C(=O)N(C)C)c2ccccc2)CC1	71877431	LRYZNOTXXUKNOG-GOEBONIOSA-N	305.422	0.814	0	40	DCAB	
COc1c([C@H]2CCCN2CC(=O)N2CCNC2=O)c(C)nn1C	75605323	DYIHZTHHXHZIIS-LLVKDONJSA-N	321.381	0.426	0	40	DCAB	
CN1CCO[C@H](CNC[C@H](O)COCc2cccs2)C1	72254048	QUTUCJYCYRROIV-QWHCGFSZSA-N	300.424	0.546	0	40	DCAB	
CN(C)[C@H](CNC(=O)Nc1nccn(C)c1=O)c1ccco1	97234879	LVGRMKHTIQBVJI-SNVBAGLBSA-N	305.338	0.798	0	40	DCAB	
COc1ccc(N2C[C@H](C(=O)N(C)C[C@@H](C)O)CC2=O)cc1	75092834	ZMQOVXQGXUDQAG-VXGBXAGGSA-N	306.362	0.887	0	40	DCAB	
CC1=NN(c2ccc3nncn3n2)C(=N)[C@H]1[C@H](O)C(F)(F)F	79478544	SEJHFNLJHCELOP-BDAKNGLRSA-N	313.243	0.837	0	40	DCAB	
CCOC[C@@]1(N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(C)(=O)=O	218137420	ZLVDWJIAFJGQMO-HZSPNIEDSA-N	313.375	0.660	0	40	DCAB	
C[C@@H](CN1CCOCC1)NC(=O)c1ccc(-n2cccn2)nc1	47151503	QVMWNGDILVPHBH-ZDUSSCGKSA-N	315.377	0.718	0	40	DCAB	
COCC(=O)N[C@H]1[C@H](c2ccccc2)N(C(C)=O)CC[C@@]1(C)O	514290027	REFORTOLVWXCFM-YESZJQIVSA-N	320.389	0.862	0	40	DCAB	biogenic,in-vitro
CCc1nc(CN2CCN(Cc3cc(=O)c(O)co3)CC2)no1	81161620	RXVLPFOLKKQXJD-UHFFFAOYSA-N	320.349	0.609	0	40	DCAB	
COCC(=O)NC[C@@H]1CCC2(CN(c3ccc(C)nn3)C2)OC1	247894450	GWCSRPAWUKINQR-ZDUSSCGKSA-N	320.393	0.533	0	40	DCAB	
O=S(=O)(NCC[C@@H]1CNCc2ccnn21)c1ccccc1	247350050	VXSOJOJTTKVLCG-CYBMUJFWSA-N	306.391	0.896	0	40	DCAB	
CC(=O)NC[C@]1(O)CCN(C(=O)/C=C/c2ccccc2)C[C@H]1O	257270282	MTNBWOZZXZGNOH-FKDHNMLASA-N	318.373	0.160	0	40	DCAB	
CCn1cc(CN(C)C(=O)[C@]2(C)CN(C(C)=O)CCO2)c(C)n1	257306995	SWUZUPSVWHDDRR-INIZCTEOSA-N	322.409	0.807	0	40	DCAB	
COC(=O)[C@@H]1C[C@@H]2[C@H](CC[C@@H](C)N2C(=O)c2ccnn2C)O1	252508616	XPWQFYDZPXZYHD-XEZLXBQYSA-N	307.350	0.744	0	40	DCAB	
C[C@H](NC(=O)N1CCN(CC(C)(C)O)[C@@H](C)C1)c1cn[nH]c1	275747017	CRPZJXVSJJUKSN-RYUDHWBXSA-N	309.414	0.957	0	40	DCAB	
C[C@@H]1C[C@H]1C(=O)N1CC2(C[C@@H](OCC(=O)N(C)C)CCO2)C1	575402919	DSGXBXCKORUEQH-FRRDWIJNSA-N	310.394	0.507	0	40	DCAB	
CNC(=O)C[C@]1(COC)CCCN1C(=O)c1ccc(C)nc1O	585278573	UQSKUZJUINKIEJ-INIZCTEOSA-N	321.377	0.853	0	40	DCAB	
CNC(=O)CC[C@H]1[C@@H](OC)CCCN1C(=O)c1cncc(O)c1	585278367	SJYJFPYLCQSCAH-KBPBESRZSA-N	321.377	0.933	0	40	DCAB	
Cn1ccc(S(=O)(=O)N2CCN(c3ncccn3)CC2)c1	58167755	BRKQQAAFJDZAOO-UHFFFAOYSA-N	307.379	0.326	0	40	DCAB	
C[C@H](C(N)=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1	69417551	UHEIQUVKTGHHRE-SNVBAGLBSA-N	321.406	0.790	0	40	DCAB	
CCCn1nccc1C(=O)NC[C@@H]1COC[C@@H](OC)[C@H]1OC	1615127834	FMQCUIWNVJCXLE-BNOWGMLFSA-N	311.382	0.699	0	40	DCAB	
CN1[C@@H]2CN(C3CCC(F)(F)CC3)C[C@@H]2OCCS1(=O)=O	1534640221	VRKKUGRFRBOZMB-NEPJUHHUSA-N	324.393	0.909	0	40	DCAB	
O=C(NCCCN1CCCC1=O)c1nc(-c2ccccn2)no1	12389034	QCVQPGRORFNEOX-UHFFFAOYSA-N	315.333	0.874	0	40	DCAB	
Cc1ccc(O[C@@H]2CCN(C(=O)[C@@H]3CC(=O)N(C)C3)C2)nn1	225430138	LPWGGPBATOJLHK-VXGBXAGGSA-N	304.350	0.243	0	40	DCAB	
Cc1cc(=O)n2c(n1)SC[C@H]2CC(=O)N1CCN(C)CC1	14031436	YWQOUNULILBYME-LLVKDONJSA-N	308.407	0.363	0	40	DCAB	
O=C([C@@H]1CN(c2nc(C3CC3)ns2)CCO1)N1CCOCC1	1889108823	YSHSUKAPMXXWNP-NSHDSACASA-N	324.406	0.480	0	40	DCAB	
COc1ccc(Cl)cc1-n1ccn(CC(N)=O)c(=O)c1=O	22724981	MNOGMYBYVVOVBH-UHFFFAOYSA-N	309.709	0.147	0	40	DCAB	
CCNc1cc(NCCNS(=O)(=O)N(C)C)nc(C)n1	42380925	WYLSWAGCOOVAIC-UHFFFAOYSA-N	302.404	0.025	0	40	DCAB	
O=C(Nn1cnnc1S)C1CCN(C(=O)c2ccoc2)CC1	30564113	RKYBTQWJXQOMMF-UHFFFAOYSA-N	321.362	0.782	0	40	DCAB	
CC(C)CN1C[C@H](C(=O)N(C)[C@H]2CCS(=O)(=O)C2)CC1=O	40502013	DZFMLMPJJRFKEJ-NEPJUHHUSA-N	316.423	0.136	0	40	DCAB	
O=C(O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)cc1	275163	QEFAKEKZWPNTQW-LSSIXWDNSA-N	315.281	0.190	0	40	DCAB	
CCn1c(=O)oc2cc(S(=O)(=O)N3CCOCC3)ccc21	11689631	OGGVBBXGTUTXFI-UHFFFAOYSA-N	312.347	0.635	0	40	DCAB	
O=C(O)CC[C@@H](NC(=O)c1cnc2ccccc2n1)C(=O)O	1626855	ODLOCEXGKMMHSD-SNVBAGLBSA-N	303.274	0.678	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@]2(C[C@@H](Oc3ncccn3)CO2)C1	107228273	POFPGNKXPBVQAB-DGCLKSJQSA-N	313.379	0.439	0	40	DCAB	
CC(C)NC(=O)CN(C)CC(=O)/N=c1\cc[nH]n1[C@@H](C)C1CC1	103390301	XUOILENAGPXTRW-PGSLAOOBSA-N	321.425	0.671	0	40	DCAB	
Cc1nn(C)c2ncc(NC(=O)N[C@H]3CCS(=O)(=O)C3)cc12	61402899	IBHQRRAMOIFCEP-VIFPVBQESA-N	323.378	0.585	0	40	DCAB	
O=C(NC[C@@H]1CCCO1)N[C@@H]1CCCN(c2ncccn2)C1	42867958	DWBSVUKFUDTVDV-OLZOCXBDSA-N	305.382	0.924	0	40	DCAB	
Cc1cc(NC(=O)[C@H](C)N2CCN(C(=O)C3CC3)CC2)on1	24595793	ZYFBPGJULVJVJR-NSHDSACASA-N	306.366	0.864	0	40	DCAB	
Cc1nc(CN2CCCN(C[C@@H](O)Cn3cccn3)CC2)no1	106869370	GCIWCJOLLGIFHA-CQSZACIVSA-N	320.397	0.143	0	40	DCAB	
O=C(O)CC[C@@H]1CCCN(C(=O)CN2CSCC2=O)C1	43584219	JNIOMMNWMXWBEM-JTQLQIEISA-N	300.380	0.623	0	40	DCAB	
CNC(=O)[C@@H]1Cc2ccccc2CN1C[C@H](O)Cn1cccn1	44975409	STSUXZNYKFNJBX-HOTGVXAUSA-N	314.389	0.417	0	40	DCAB	
C[C@H](CN1CCOCC1)NC(=O)CCN1CCSC1=O	44940444	HPVGEMHWSXVMNO-LLVKDONJSA-N	301.412	0.382	0	40	DCAB	
O=C(NCCN1CCCCC1)NC[C@@H]1CCS(=O)(=O)C1	45208623	POENRVBNQIKKKN-LBPRGKRZSA-N	303.428	0.206	0	40	DCAB	
CC(=O)Nc1ccc(NC(=O)CCn2[nH]c(=O)ccc2=O)cc1	12927919	UDEYEPMYUTWMHZ-UHFFFAOYSA-N	316.317	0.524	0	40	DCAB	
CCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1cccs1	13371048	BVXIPOUPRIUMDO-UWVGGRQHSA-N	323.461	0.687	0	40	DCAB	
Cc1nnc2n1CCN(CC(=O)N1CCc3ccccc3C1)C2	69531942	MXLAUWCWGOESOG-UHFFFAOYSA-N	311.389	0.987	0	40	DCAB	
CN1C(=O)N(CC(=O)Nc2cnn(C)c2)C(=O)C12CCCCC2	25307855	KGOKOKROZSNGTO-UHFFFAOYSA-N	319.365	0.956	0	40	DCAB	
CCCNC(=O)[C@@H]1CCCN(C(=O)c2ccc(=O)n(C)c2)C1	14026365	YIJBPPGGBBBQBP-GFCCVEGCSA-N	305.378	0.764	0	40	DCAB	
CN(C)C(=O)COC[C@@H]1CCOC12CN(C(=O)C1(F)CC1)C2	306141312	VRQDYXQYHWPGPX-NSHDSACASA-N	314.357	0.211	0	40	DCAB	
O=c1[nH]nc2c(N3CCC(NC4CCOCC4)CC3)nccn12	67350058	YICULFXPXHKBPX-UHFFFAOYSA-N	318.381	0.155	0	40	DCAB	
CCN(CC)C(=O)[C@H]1CCCN1C(=O)[C@H]1CCS(=O)(=O)C1	67623059	QBQZTFSPDOHZIZ-NWDGAFQWSA-N	316.423	0.281	0	40	DCAB	
COc1cc(F)c(S(=O)(=O)N[C@@H]2CCCNC2)cc1OC	71397450	ZDKKOEVMXOLKNM-SECBINFHSA-N	318.370	0.873	0	40	DCAB	
Cc1nc(CNC(=O)CN2C(=O)CSc3ccccc32)n[nH]1	71882339	ONRIOERBCBDHIV-UHFFFAOYSA-N	317.374	0.868	0	40	DCAB	
CC(C)c1n[nH]c([C@H]2CN(C[C@H](O)Cn3cccn3)CCO2)n1	84630894	KVILTWLDAVGRQI-QWHCGFSZSA-N	320.397	0.559	0	40	DCAB	
C[C@H](NC(=O)N(C)C[C@H](O)CN1CCN(C)CC1)C(C)(C)C	95411296	GNSADXZPTLDPDQ-KBPBESRZSA-N	314.474	0.671	0	40	DCAB	
Cn1cc(CNC(=O)N[C@@H]2CCCN(c3cnn(C)c3)C2)cn1	98014434	XIUCKFOFRNXUPU-CYBMUJFWSA-N	317.397	0.622	0	40	DCAB	
CCOC(=O)C(=O)N1CCN(C(=O)/C=C/c2ccsc2)CC1	75141510	UZKOJVODPQUBKN-ONEGZZNKSA-N	322.386	0.995	0	40	DCAB	
Cc1cnc(C[C@@H]2COCCN(C(=O)c3cnn(C)c3)C2)cn1	72388248	BMEBTMZTCNQRBY-ZDUSSCGKSA-N	315.377	0.850	0	40	DCAB	
Cn1ccc(/C=C2\SC(=S)N([C@@H](CO)C(=O)O)C2=O)c1	35648615	FLHKRSAOGAXLKE-ZKUGPGMGSA-N	312.372	0.672	0	40	DCAB	
COCCNC(=O)Cn1cc(COc2cccc(F)c2)nn1	227169771	SIHXQGRLDLRNGF-UHFFFAOYSA-N	308.313	0.759	0	40	DCAB	
COC(=O)[C@H](C)NC(=O)Cc1nn(C)c(=O)c2ccccc12	80330891	BYVHLDAOSFWMSO-VIFPVBQESA-N	303.318	0.154	0	40	DCAB	
CS(=O)(=O)c1ccccc1C(=O)N1CCC(CC(N)=O)CC1	48374222	VCUAZELWZNUEOW-UHFFFAOYSA-N	324.402	0.818	0	40	DCAB	
C[C@H](CC(=O)O)NS(=O)(=O)c1cc(C(F)(F)F)nn1C	530134601	PMDKMGADIGQFQQ-RXMQYKEDSA-N	315.273	0.580	0	40	DCAB	
CN1CCN(C(=O)[C@@H]2CCC[C@@H](N(C)C)CN(C)C(=O)C2)CC1	96113396	GCYBDSXKAOTABE-HUUCEWRRSA-N	324.469	0.339	0	40	DCAB	biogenic,in-vitro
Cc1ccc(N2CC3(CCN(S(=O)(=O)C4CC4)C3)C2)nn1	96202623	OQOXNDIRDJSWKH-UHFFFAOYSA-N	308.407	0.789	0	40	DCAB	
Cc1ccc(CS(=O)(=O)NC[C@@H]2Cn3nncc3CO2)cc1	96069254	XFWWTOOGUBGRGR-CQSZACIVSA-N	322.390	0.605	0	40	DCAB	
CN(C)C(=O)N1CCOC[C@]2(CCN(Cc3nccn3C)C2)C1	96062385	LNDNUNYBNWQBSA-INIZCTEOSA-N	321.425	0.626	0	40	DCAB	
Cn1ccnc1CN1C[C@@H]2OCCN(C(=O)c3ccco3)[C@@H]2C1	96248738	LQQRTVJZASQCNX-OCCSQVGLSA-N	316.361	0.739	0	40	DCAB	
CS(=O)(=O)N1CC2(C1)OCC[C@H]2CCNc1ccccn1	247488963	ATGOWSSFDPNTMG-GFCCVEGCSA-N	311.407	0.934	0	40	DCAB	
Nc1cccc([C@H]2CN(S(=O)(=O)c3cccnc3)CCO2)n1	257301030	RWQLBKVBIQDUTO-CYBMUJFWSA-N	320.374	0.821	0	40	DCAB	
Cn1ccnc1-c1cc(C[C@@H]2CCN(S(C)(=O)=O)C2)ncn1	257333177	YANAVAWXSOQJRO-NSHDSACASA-N	321.406	0.701	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@]12CCN(C1CCCC1)C[C@@H]2O	257250829	JODSFCVKTIZWRB-KBPBESRZSA-N	302.440	0.790	0	40	DCAB	
Cc1n[nH]c(C)c1CC(=O)N1CCC[C@@](O)(CN(C)C)CC1	257318523	VOHCYWHWVNHSSO-INIZCTEOSA-N	308.426	0.874	0	40	DCAB	
Cc1nn(C)cc1C(=O)N1CC[C@H](O)[C@@H](n2ccnc2)CC1	257337351	YSLOFONWAUOJIY-KBPBESRZSA-N	303.366	0.763	0	40	DCAB	
Cn1cc(C(=O)N2CCO[C@@H](CCc3ccnc(N)c3)C2)cn1	257200498	ADORWXNCLYFUBY-AWEZNQCLSA-N	315.377	0.871	0	40	DCAB	
Cc1cn([C@@H]2CN(c3ncccn3)CC[C@@]2(C)O)c(O)nc1=O	257292216	QKMYEGCSMFJFCB-IAQYHMDHSA-N	317.349	0.250	0	40	DCAB	
Cc1noc(C)c1C(=O)N1C[C@H](C(=O)NC2CC2)[C@@H]2OCC[C@@H]21	585109115	ADARASCTWDPPQA-OBJOEFQTSA-N	319.361	0.800	0	40	DCAB	
Cc1ccc(Cl)c(OCC(=O)N[C@@H]2COC[C@@H](O)[C@H]2O)c1	585285014	LHNBVACSKSDIED-GYSYKLTISA-N	315.753	0.264	0	40	DCAB	
CC1(C)C[C@]2(CCCN2C(=O)c2ccncn2)[C@H](CC(N)=O)O1	585287844	FUXOOENXJQEGBW-BLLLJJGKSA-N	318.377	0.894	0	40	DCAB	
COc1ccc(F)cc1C(=O)N(C)[C@@H]1CC[C@@H](C(N)=O)[C@@H]1O	585280199	CFMIMSVSACOJJK-XWIASGKRSA-N	310.325	0.531	0	40	DCAB	
COCCNC(=O)CNC(=O)c1nc(SC)n2ccccc12	67787433	UHLZWMAUOAPDHK-UHFFFAOYSA-N	322.390	0.549	0	40	DCAB	
Cc1ccc2nc(COC(=O)C3=COCCO3)cc(=O)n2c1	5427526	AAVSOFXQLNUPIY-UHFFFAOYSA-N	302.286	0.934	0	40	DCAB	
CCCN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)/C=C/c1ccco1	643586172	CAVLSCPZENYTGL-WBXFPJHGSA-N	309.362	0.900	0	40	DCAB	
CCN(C(=O)c1ccc(OC)c(F)c1)[C@@H]1COC[C@@H](O)[C@H]1O	643585382	FCLCLICSLDQADM-BZPMIXESSA-N	313.325	0.417	0	40	DCAB	
Cc1cc(O)nc(N2CCC(NC(=O)N3CCOCC3)CC2)n1	238889932	QMOVJZHZSTWHQB-UHFFFAOYSA-N	321.381	0.501	0	40	DCAB	
OCCN1CCN(Cc2nnc(-c3ccc(F)cc3)o2)CC1	30824949	DRYHYGMONIQANB-UHFFFAOYSA-N	306.341	0.986	0	40	DCAB	
CCNC(=O)N1C[C@H]2CN(c3ncnc4c3ncn4C)C[C@@H]2C1	1888869957	UTNGGIORILFYBZ-GHMZBOCLSA-N	315.381	0.461	0	40	DCAB	
O=C(Cn1ccnc1)NCCn1c(O)nc2ccsc2c1=O	238859159	KIUKAFNGZQLLGP-UHFFFAOYSA-N	319.346	0.177	0	40	DCAB	
COCC(=O)N1CC[C@@H]2OCCN(Cc3ccncc3)[C@H]2CC1	2055729811	OZIACXPVRBTSEY-HOTGVXAUSA-N	319.405	0.920	0	40	DCAB	
Cc1csc(NC(=O)Cc2nc3[nH]c(C)cc(=O)n3n2)n1	9340419	PMQCPLJOGAVKKI-UHFFFAOYSA-N	304.335	0.672	0	40	DCAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)N(C)C)cc1C	30322441	YBXYPWPZPNRFDH-UHFFFAOYSA-N	300.380	0.712	0	40	DCAB	
O=C1CN(NC(=O)CCC(=O)c2ccc3c(c2)CCC3)C(=O)N1	40511924	ZJHFUVVXMOHERA-UHFFFAOYSA-N	315.329	0.721	0	40	DCAB	
C[C@H]1CN(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)CCO1	11495344	XBLQMXQQMWBOOK-NSHDSACASA-N	312.391	0.798	0	40	DCAB	
C[C@H](Cn1cccn1)NC[C@@H](O)c1ccc(S(C)(=O)=O)cc1	69374203	SBOJXUHRGXPQFQ-IUODEOHRSA-N	323.418	0.998	0	40	DCAB	
CCCC[C@@]1(C)NC(=O)N(CC(=O)NC(=O)NC(C)C)C1=O	8328232	MWCPOATVOBRLJX-CQSZACIVSA-N	312.370	0.721	0	40	DCAB	
COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1OCC(N)=O	814153	SQMZJNVPSGBAKN-CYBMUJFWSA-N	319.317	0.352	0	40	DCAB	
COc1ccc([C@H]2NC(=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1	20730738	ZOIKEVUZBFYEPW-LLVKDONJSA-N	316.317	0.317	0	40	DCAB	
O=c1c(NCCCN2CCOCC2)c(NCc2ccco2)c1=O	101699681	KLPMCHHSKJXKBO-UHFFFAOYSA-N	319.361	0.622	0	40	DCAB	
CNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(OC)c(OC)c1	6931547	YPCMCCNOBDJQIW-MRVPVSSYSA-N	302.352	0.117	0	40	DCAB	
CC(C)[C@H](NCC(=O)NC(=O)NC1CC1)C(=O)OC(C)(C)C	89891086	QGRSRBGIAJVTSH-LBPRGKRZSA-N	313.398	0.931	0	40	DCAB	
CCc1noc([C@H](C)N[C@@H]2CCN(S(C)(=O)=O)C[C@@H]2C)n1	76057169	DMSIATKIKNVOSM-GARJFASQSA-N	316.427	0.953	0	40	DCAB	
COc1ccc(OC)c(CC(=O)NCCN2CCOCC2)c1	20447932	SFEQASKEMYXPAE-UHFFFAOYSA-N	308.378	0.695	0	40	DCAB	
C[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3C)CCO1	36075940	DUGIUZLKKLQWBD-SNVBAGLBSA-N	310.375	0.615	0	40	DCAB	
C[C@@H]1COCCN1C(=O)CCc1ccc(S(N)(=O)=O)cc1	44915032	LHFRWNYGEBKJRW-LLVKDONJSA-N	312.391	0.514	0	40	DCAB	
COC[C@H](C)NC(=O)c1nc(S(C)(=O)=O)n2ccccc12	58367514	OVVFLXNWIUWAOS-VIFPVBQESA-N	311.363	0.503	0	40	DCAB	
C[C@]1(C(=O)N[C@H]2CCS(=O)(=O)C2)Oc2ccccc2N=C1O	36358864	IJNKAUBCJRJPMD-LKFCYVNXSA-N	324.358	0.729	0	40	DCAB	
CCN(C[C@H]1CCOC1)C(=O)[C@@H]1CCCCN1S(C)(=O)=O	48263385	QVPWBVMPJQPYDS-OLZOCXBDSA-N	318.439	0.686	0	40	DCAB	
CCCn1c(CCC(=O)NC)nc2cc(S(N)(=O)=O)ccc21	48314246	OKOCGWLTKNCPEB-UHFFFAOYSA-N	324.406	0.772	0	40	DCAB	
CCN1CCN(C2CCN(Cc3nnnn3C3CC3)CC2)C1=O	69518153	NNWRZCIAUMUNBN-UHFFFAOYSA-N	319.413	0.730	0	40	DCAB	
COc1ccccc1-n1nnc(C(=O)NC(C)(C)C(N)=O)c1C	65405963	LFRPRNNIHIPOHI-UHFFFAOYSA-N	317.349	0.578	0	40	DCAB	
CCC(=O)N[C@H]1CCCN(c2ncnc3c2CN(C)CC3)C1	65590821	IIJFUGJEKRHHKV-LBPRGKRZSA-N	303.410	0.960	0	40	DCAB	
Cc1cc(C)n(CCNC(=O)c2n[nH]c3c2CCC3)c(=O)n1	67695035	HVAAPPGBPQFQQS-UHFFFAOYSA-N	301.350	0.502	0	40	DCAB	
CCCNC(=O)CNC(=O)c1nn(C)c(=O)c2ccccc12	8032368	ZIHDXVROLAFMDA-UHFFFAOYSA-N	302.334	0.190	0	40	DCAB	
CCc1n[nH]c([C@@H]2CN(C(=O)c3cn(C)nc3C)CCO2)n1	83830041	FYFJNIAOCNRKHN-NSHDSACASA-N	304.354	0.623	0	40	DCAB	
CC(C)Cc1nc(C(=O)N2CC[C@]3(C2)NC(=O)NC3=O)cs1	72290755	BPOFQNSSJPPRKF-CQSZACIVSA-N	322.390	0.766	0	40	DCAB	
CC(C)(C)c1n[nH]c([C@@H]2CN(C(=O)[C@H]3CCC(=O)N3)CCO2)n1	78890059	NZJUZBWGVDNBQR-ZJUUUORDSA-N	321.381	0.281	0	40	DCAB	
Cn1ccc(CN2CCO[C@@H](CNc3cccnn3)C2)cc1=O	78893467	VVVWDGKZFOUNAZ-AWEZNQCLSA-N	315.377	0.488	0	40	DCAB	
Cn1ccnc(NC(=O)N[C@@H](CO)Cc2ccccc2)c1=O	95466903	LWGVKFFBVZTBBO-GFCCVEGCSA-N	302.334	0.505	0	40	DCAB	
CN1CCC[C@H]1CCN1CCN(c2ccc3nncn3n2)CC1	89375361	DKRWQWJVGZCSCS-AWEZNQCLSA-N	315.425	0.731	0	40	DCAB	
Cn1nccc1[C@@H](NS(=O)(=O)N1CCCCCC1)C(=O)O	402544724	ZBRFSJVONOGESE-LLVKDONJSA-N	316.383	0.256	0	40	DCAB	
O=C(O)[C@@H](CNS(=O)(=O)c1ccco1)Cc1cccnc1	515027344	OQSNEOZGYDJXGA-LLVKDONJSA-N	310.331	0.896	0	40	DCAB	
CC[C@H]1CN(C(=O)c2ncc(OC)cn2)C[C@@H]1N1CCOCC1	556393094	CDGUFNVBGPDBEW-JSGCOSHPSA-N	320.393	0.668	0	40	DCAB	
CCc1cc(S(=O)(=O)NCCO)ccc1OCC(=O)OC	226687557	QQVKZMSQVQWIQX-UHFFFAOYSA-N	317.363	0.071	0	40	DCAB	
Cn1cc(CN2C[C@@H]3C[C@@H](CC(=O)N4CCC4)O[C@@H]3C2)cn1	96209843	OINQOXVASSMEPE-SOUVJXGZSA-N	304.394	0.632	0	40	DCAB	
C[C@H]1CN(CCNc2ncnc3c2cnn3CCO)C[C@@H](C)O1	97200126	HHGZNYLJYUVLHW-TXEJJXNPSA-N	320.397	0.340	0	40	DCAB	
CCS(=O)(=O)N1CC[C@H]2CO[C@H](CNC(=O)C3CC3)[C@H]2C1	96056279	QEVKEARBOWYRBM-RWMBFGLXSA-N	316.423	0.199	0	40	DCAB	
CCN1CCOC[C@]2(CCCN(C(=O)c3cn(C)cn3)C2)C1	96076505	PZRUSQLLRPCKLQ-MRXNPFEDSA-N	306.410	0.995	0	40	DCAB	
COCC(=O)N1CCO[C@@]2(CCCN(c3cnccn3)C2)C1	96049176	YBVLYGNDMDKOBI-OAHLLOKOSA-N	306.366	0.321	0	40	DCAB	
CCOC[C@]12CCCO[C@@H]1CCN(C(=O)CS(C)(=O)=O)C2	96039459	DTOOTAIKUPWCAU-TZMCWYRMSA-N	319.423	0.465	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@]1(N)C(=O)O	242701525	WGLFXCDUCVCZJN-DMDPSCGWSA-N	313.331	0.098	0	40	DCAB	
COCCCNC(=O)CNS(=O)(=O)c1ccc(F)cc1	242440072	BMCXIFUNFVGBOL-UHFFFAOYSA-N	304.343	0.257	0	40	DCAB	
CC(=O)N1CCN([C@@H]2CN(C(=O)c3ccsc3)C[C@H]2O)CC1	257247895	JBBJATFIWMZOAO-ZIAGYGMSSA-N	323.418	0.098	0	40	DCAB	
Cc1cccnc1C(=O)N1CC[C@H](O)[C@@H](N2CCOCC2)CC1	257210312	BUBLICCJMISZLS-GJZGRUSLSA-N	319.405	0.688	0	40	DCAB	
NC(=O)CNC(=O)CCCn1cc(COc2ccccc2)nn1	252478724	ATMJATVJHUTWDT-UHFFFAOYSA-N	317.349	0.239	0	40	DCAB	
Cc1cnc([C@@H]2CCCN(C(=O)CN3C(=O)CNC3=O)C2)s1	257334945	YHYPTEPKTMHKFU-SNVBAGLBSA-N	322.390	0.709	0	40	DCAB	
COC(=O)[C@@H]1c2ccsc2CCN1C(=O)[C@@H]1CC(=O)N(C)C1	90608637	DWRPOCQSRLDXIZ-RNCFNFMXSA-N	322.386	0.825	0	40	DCAB	
O=C(Cn1nnc2ccccc21)Nc1cc(-n2cncn2)ncn1	96025261	NYDIYMSGYGLCEJ-UHFFFAOYSA-N	321.304	0.441	0	40	DCAB	
Cc1ccccc1OC[C@@]1(O)COCCN(CCC(N)=O)C1	585275204	ACTDDBXFSBYZEV-INIZCTEOSA-N	308.378	0.313	0	40	DCAB	
CCOc1ccc(-c2nnn(CN3CCNC(=O)CC3)n2)cc1	45721920	VNIJGAURWSRDIL-UHFFFAOYSA-N	316.365	0.518	0	40	DCAB	
Cn1cnc([C@H]2CN(C(=O)CCn3cc(Cl)cn3)C[C@@H]2N)c1	1549741805	RLVDNQFVLVXLCH-RYUDHWBXSA-N	322.800	0.613	0	40	DCAB	
Cn1cncc1CN1CCO[C@H](c2ccc(C(N)=O)cn2)C1	72388017	XJDXJTPJHSEOGD-AWEZNQCLSA-N	301.350	0.488	0	40	DCAB	
CNCC(=O)N1C[C@@H](O)[C@@]2(C[C@H](c3cccc(OC)c3)CO2)C1	643585967	JCTNTJKKBSADRC-YSVLISHTSA-N	320.389	0.360	0	40	DCAB	
COc1ccc(-c2nnn(CC(=O)NC(C)C)n2)cc1OC	1360629	BBMYECTYNXWVPR-UHFFFAOYSA-N	305.338	0.882	0	40	DCAB	
CC(C)(C)NC(=O)CN1CCCN(S(=O)(=O)C2CC2)CC1	369673328	DRTUFNXDIUYJSS-UHFFFAOYSA-N	317.455	0.401	0	40	DCAB	
O=C(NC[C@H]([C@H]1CCOC1)N1CCOCC1)Nc1cccnc1	40490227	MRONVTYCXJVCEC-DZGCQCFKSA-N	320.393	0.940	0	40	DCAB	
Cn1cc(-c2nc(C(=O)N3CCC(C(N)=O)CC3)cs2)cn1	40553232	XEWBUYFBAHASTR-UHFFFAOYSA-N	319.390	0.881	0	40	DCAB	
O=C(CCNC(=O)C1CCCC1)NCC(=O)N1CCCCC1	40540943	BTPCBRCIADNLRD-UHFFFAOYSA-N	309.410	0.812	0	40	DCAB	
Cc1cc2[nH]c(=S)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2cc1C	4830504	FGFPISQFVBBAPC-QNWHQSFQSA-N	310.375	0.927	0	40	DCAB	
CCCNS(=O)(=O)c1cc(C(=O)NCCO)ccc1OC	9063863	YBWCRDJJLNXIKH-UHFFFAOYSA-N	316.379	0.106	0	40	DCAB	
CC(=O)N1CCN(C(=O)[C@@H](C)OC(=O)c2ccccn2)CC1	22474433	STEVMTPCKREQCK-LLVKDONJSA-N	305.334	0.318	0	40	DCAB	
CNC(=O)C1(C(=O)N2CCN(C(=O)c3ccccc3)CC2)CC1	106009930	XQVOSNBYVOCJPA-UHFFFAOYSA-N	315.373	0.497	0	40	DCAB	
COc1ccc(CCNC(=O)CN2CCN(C)C[C@H]2C)cc1	89939052	QJOAEXITUDLBGH-CQSZACIVSA-N	305.422	0.990	0	40	DCAB	
O=C(c1ccc(C(F)(F)F)nc1)N1CCN(CCO)CC1	35221819	OGSSBAUPUQDANQ-UHFFFAOYSA-N	303.284	0.851	0	40	DCAB	
COc1nc2nccc(-c3c(O)cc(C)oc3=O)c2c(=O)[nH]1	102330120	RVZMJZZEIGUKOF-UHFFFAOYSA-N	301.258	0.961	0	40	DCAB	
COc1ccc(CN2CCN(S(=O)(=O)N(C)C)CC2)cc1	27961890	BLIGWTVQCDVASK-UHFFFAOYSA-N	313.423	0.619	0	40	DCAB	
O=C1N[C@H](CC(=O)N2CCSCC2)C(=O)Nc2ccccc21	36594870	PEFXANOCTRTDKT-GFCCVEGCSA-N	319.386	0.703	0	40	DCAB	
Cc1cc(NC(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)no1	12792827	DFLHCIAIJCYUMF-LLVKDONJSA-N	308.338	0.838	0	40	DCAB	
CN(C(=O)NCCCn1cccn1)[C@@H]1CCS(=O)(=O)C1	48264480	HHNKNZWIGRZESN-LLVKDONJSA-N	300.384	0.102	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1ccnc(-n2ccnc2)c1	48318192	NVGDKBUSOJMFKO-NSHDSACASA-N	306.347	0.184	0	40	DCAB	
CC[C@@H](NS(C)(=O)=O)c1ccccc1OCC(=O)NC	48672434	OIMOBZXWKZWQSL-LLVKDONJSA-N	300.380	0.812	0	40	DCAB	
Cc1cc(C)c(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)O)c(C)c1	13028351	GPKXJDJMUFBDBV-RYUDHWBXSA-N	313.375	0.820	0	40	DCAB	in-vitro
CCC(=O)O[C@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1	6011087	OSLFTOPVFNQHTF-MRVPVSSYSA-N	300.336	0.614	0	40	DCAB	
CN(C)c1ncnc2c1CN(Cc1nnnn1C1CC1)CC2	65457380	FZVLZTAMZSLLJK-UHFFFAOYSA-N	300.370	0.422	0	40	DCAB	
C[C@H](Sc1nncs1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1	14139869	DYZHQVAGMMBXQK-JGVFFNPUSA-N	321.449	0.664	0	40	DCAB	
C[C@H](C(=O)N1CCO[C@@H](CO)C1)n1nnc(-c2ccccc2)n1	83927556	YPKNYCKLOJWSBR-DGCLKSJQSA-N	317.349	0.121	0	40	DCAB	
CCn1ccnc1CN1CCC[C@H]([C@@]2(C)NC(=O)NC2=O)C1	72300726	LYXQXWBKSXYBJK-XHDPSFHLSA-N	305.382	0.713	0	40	DCAB	
C[C@@H]1C[C@H](C(=O)N2CCN(C(=O)c3ccco3)CC2)CC(=O)N1	95468809	LXFNSLNOLZLHKA-NEPJUHHUSA-N	319.361	0.479	0	40	DCAB	
Cc1ccc(C(=O)NCCCN2C[C@H](C)O[C@@H](C)C2)c(=O)[nH]1	75119346	KXAINZUIGLLSBS-STQMWFEESA-N	307.394	0.912	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@]1(CO)C(=O)O	218475918	VYCNPKJXECXNEO-DMDPSCGWSA-N	302.323	0.790	0	40	DCAB	
C[C@@H](C(=O)N[C@H]1CCS(=O)(=O)C1)N1Cc2ccccc2C1=O	85432560	ODOXBLGVCISOFR-JQWIXIFHSA-N	322.386	0.334	0	40	DCAB	
CCOC(=O)[C@H](C)CNC(=O)CNC(=O)c1ccc(O)cc1	571385680	PZORFAFLONQZEP-SNVBAGLBSA-N	308.334	0.437	0	40	DCAB	
Cc1nnc(C[C@@H]2CO[C@@H]3CN(S(=O)(=O)C4CC4)C[C@H]23)o1	96218932	YUUHPUCNDWNPBX-YUSALJHKSA-N	313.379	0.360	0	40	DCAB	
CN(C)c1cccc(S(=O)(=O)N2CCOC[C@H]2C(=N)O)c1	330959090	DMVWGRZDJCKZDH-LBPRGKRZSA-N	313.379	0.677	0	40	DCAB	
CNC(=O)CN1CC[C@]12CCN(C(=O)Cc1ccccc1)C2	96076016	KYBFGQWXVJATRZ-KRWDZBQOSA-N	301.390	0.652	0	40	DCAB	
O=C1CCCN1Cc1nnc2n1CCN(Cc1ccccn1)C2	96058899	IYNUKZQRYQEYLD-UHFFFAOYSA-N	312.377	0.811	0	40	DCAB	
CN(C)c1cc(NC[C@H]2CC[C@@]3(CNCCOC3)O2)ncn1	96160695	OBCPOJDJEPOULR-DOMZBBRYSA-N	307.398	0.492	0	40	DCAB	
CCOC[C@H]1CN(C(=O)c2ccncn2)Cc2cnn(C)c21	96198254	LYNCVWVLOYTXAX-GFCCVEGCSA-N	301.350	0.986	0	40	DCAB	
Cc1cc(CN2CCN(C(=O)Cn3ccnc3C)CC2)no1	272289321	RREBNNWWQKBVCC-UHFFFAOYSA-N	303.366	0.832	0	40	DCAB	
CN(C)CCOc1ccc(CN2C[C@H](O)[C@@H](N(C)C)C2)cc1	585272206	JMZLKZIFVUKYKC-IRXDYDNUSA-N	307.438	0.734	0	40	DCAB	
CC1(C)C[C@H](S(=O)(=O)NCC[C@@]2(O)CCCOC2)CO1	585123413	PSYYSOLLUAIHFO-AAEUAGOBSA-N	307.412	0.405	0	40	DCAB	
CN(C)c1ccc(C(=O)N2CC[C@@H](N3C(=O)CNC3=O)C2)cc1	585331724	SUMGWMIBGKMJSI-CYBMUJFWSA-N	316.361	0.519	0	40	DCAB	
NC(=O)c1ccc(NC(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)O)cc1	17031028	HUZGLMDYNJJDJB-QCNOEVLYSA-N	304.302	0.602	0	40	DCAB	
CCOCC(=O)N1CCC[C@H](Oc2nccnc2N(C)C)C1	225503270	PLCAACAPZIRBRH-LBPRGKRZSA-N	308.382	0.949	0	40	DCAB	
COCCn1cc2c(n1)[C@@H](CNC(=O)c1csnn1)OCC2	1614937196	QGCQHOJQVJZQJT-LLVKDONJSA-N	323.378	0.425	0	40	DCAB	
CC(=O)N[C@H](CCS(C)(=O)=O)C(=O)Nc1ccc(C)cc1	4107548	IIKVNGGJMDHROY-CYBMUJFWSA-N	312.391	0.873	0	40	DCAB	
Nc1nc(SCC(=O)O)[nH]c(=O)c1NC(=O)c1ccco1	5082370	ZTCVOWDJHVDFPW-UHFFFAOYSA-N	310.291	0.374	0	40	DCAB	
Cc1nc([C@H]2C[C@@H]3CCN(C(=O)[C@H]4CCOC4)C[C@H]3O2)n[nH]1	2055771992	PBLWAUXWKPQWOJ-WUHRBBMRSA-N	306.366	0.828	0	40	DCAB	
COCCNC(=O)[C@H]1CCc2c(C(=O)NC(C)C)ncn2C1	2055714752	QAFFDSXOVKJDAZ-NSHDSACASA-N	308.382	0.346	0	40	DCAB	
O=C(O)c1[nH]c(=O)[nH]c(=O)c1CN1CCc2ccccc2C1	206582444	CJQPMVWHOCUYEE-UHFFFAOYSA-N	301.302	0.320	0	40	DCAB	
Cn1c(CSc2ncnc3c2cnn3C)cc(=O)n(C)c1=O	11685842	AWTRFCPWXNEAPF-UHFFFAOYSA-N	318.362	0.053	0	40	DCAB	
COCCNC(=O)CNC(=O)Cn1ccc2cc(OC)ccc21	20745091	MDVLIBYBDIICQV-UHFFFAOYSA-N	319.361	0.529	0	40	DCAB	
O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@H]2C1=O)c1ccncc1	2326539	RGTBYNJLXMRUQN-KXSLGULGSA-N	309.325	0.780	0	40	DCAB	
Cc1cc(CN2CCN(C(=O)CCc3cnn(C)c3)CC2)on1	54820536	IFZCFIPNSVBCTK-UHFFFAOYSA-N	317.393	0.994	0	40	DCAB	
CCN1CCC[C@@H]1CNS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1	106746202	SBNHFUFYZHDHQL-JHJVBQTASA-N	305.444	0.414	0	40	DCAB	
Cn1cc(CCNC(=O)NCc2nnc3n2CCCCC3)cn1	43779794	JDTXTEYQOBNQQB-UHFFFAOYSA-N	317.397	0.780	0	40	DCAB	
Cn1ccc(C(=O)NC[C@H](O)COc2cccc(F)c2)cc1=O	56673054	FRWTVYKKGCXJIX-ZDUSSCGKSA-N	320.320	0.694	0	40	DCAB	
C[C@H](NC(=O)N1CCN(c2cnccn2)CC1)[C@@H]1CCCO1	26397985	AAGAWQJZNCNENB-STQMWFEESA-N	305.382	0.876	0	40	DCAB	
CC(C)c1cc(C(=O)NCCn2nc3ccccn3c2=O)n[nH]1	57240716	PYYRUCHIJBAMLH-UHFFFAOYSA-N	314.349	0.773	0	40	DCAB	
OCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@H](O)C=C[C@@H]3[C@H]1C5	103837071	DQDFAEOEIHIMTM-PRJDTLLGSA-N	301.342	0.518	0	40	DCAB	
O=C(NCCN1CCCS1(=O)=O)c1cc(Cl)ccc1O	58213793	DFKLVTKBXSRPND-UHFFFAOYSA-N	318.782	0.811	0	40	DCAB	
Cc1ccc(CNC(=O)[C@H]2CCCCN2S(C)(=O)=O)cn1	44954886	VKQVDFSJEHPUPE-CYBMUJFWSA-N	311.407	0.820	0	40	DCAB	
O=C(O)COCC(=O)NCCc1ccc(-n2cccn2)cc1	44980304	KHFXIUWYSVDYAH-UHFFFAOYSA-N	303.318	0.632	0	40	DCAB	
CCN1CCC[C@@H]1CNC(=O)Cn1nc2ccccn2c1=O	45180038	CGINFNHBDBIUDU-GFCCVEGCSA-N	303.366	0.097	0	40	DCAB	
CN(CC(=O)N[C@]1(C)CCS(=O)(=O)C1)Cc1ccccc1	12780341	RUZKDSGDBBFTLE-OAHLLOKOSA-N	310.419	0.812	0	40	DCAB	
O=C(O)[C@@H]1C2CCC(CC2)[C@H]1C(=O)NCCN1CCOCC1	13320521	PGLQBYMUSHKMEA-NWINJMCUSA-N	310.394	0.572	0	40	DCAB	
C[C@@H](O)CN1CCN(CC(=O)NCCc2ccc(F)cc2)CC1	69652560	WCAYJIJTGDHAET-CQSZACIVSA-N	323.412	0.483	0	40	DCAB	
NC(=O)CC1CCN(C(=O)[C@H]2Cc3ccccc3C(=O)O2)CC1	49392039	NNIVYVIBMVSQTR-CQSZACIVSA-N	316.357	0.882	0	40	DCAB	
COC[C@H](C)NC(=O)NCc1ccc(S(C)(=O)=O)cc1	65423322	SNPPLBMADLWSOD-JTQLQIEISA-N	300.380	0.924	0	40	DCAB	
CC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C(N)=O)C2)cc1	7304964	CMIOPQRJUXBWSM-GFCCVEGCSA-N	310.375	0.775	0	40	DCAB	
CC(=O)N1CCN(C(=O)[C@@H](C)S(=O)(=O)C2CCCC2)CC1	96403776	OJFPGIJGCRWIRD-LLVKDONJSA-N	316.423	0.423	0	40	DCAB	
NC(=O)[C@@H]1CN([C@@H](C(=O)NC2CC2)c2ccc(F)cc2)CCO1	71847853	KRMSRAUSMRJEOF-UONOGXRCSA-N	321.352	0.332	0	40	DCAB	
CCOC[C@@H]1CCS(=O)(=O)C12CN(C(=O)[C@H]1C[C@@H]1C)C2	306140880	VFZDAKVWGSTIKR-SRVKXCTJSA-N	301.408	0.695	0	40	DCAB	
C[C@]1(C(=O)N2CCO[C@@H](C(N)=O)C2)CCCc2ccccc21	89919406	FDAWSYHWLUKXGS-PBHICJAKSA-N	302.374	0.993	0	40	DCAB	
CC(C)(C)CNC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C	84169856	JNMLZXHOVIJSLZ-VIFPVBQESA-N	301.387	0.917	0	40	DCAB	
CCOc1cccc(CS(=O)(=O)c2ncc(CO)n2C)n1	97371580	QMSUHHGHRUORCG-UHFFFAOYSA-N	311.363	0.680	0	40	DCAB	
C[C@@H]1CN(C(=O)[C@@H](C)N2CCCCC2=O)C[C@H]1N1CCOCC1	76055053	BALFSZAZMDGRQM-RBSFLKMASA-N	323.437	0.567	0	40	DCAB	
COc1cc(S(=O)(=O)NC(C)(C)C)ccc1-n1cnnn1	35311123	RIDLNGCHXYPCOH-UHFFFAOYSA-N	311.367	0.748	0	40	DCAB	
COCCS(=O)(=O)N1CC[C@@H](c2ccccc2)[C@H]1C(=O)O	548258537	AGZYKQZPZSOTLT-STQMWFEESA-N	313.375	0.905	0	40	DCAB	
CCOC(=O)C(=O)N(Cc1n[nH]c(=O)[nH]1)c1cccc(OC)c1	72405413	XLMQOBIGJGMSMQ-UHFFFAOYSA-N	320.305	0.203	0	40	DCAB	
Cc1cccc2nc(C(=O)N3CCO[C@](C)(C(N)=O)C3)cn12	72379880	KACWQTKYSWBANJ-HNNXBMFYSA-N	302.334	0.359	0	40	DCAB	
CN(C(=O)c1ccc(Cl)cc1)[C@H]1CS(=O)(=O)C[C@@H]1O	217374960	NAJSOLVPGACNAL-QWRGUYRKSA-N	303.767	0.570	0	40	DCAB	
Cc1cc(C(=O)N2C[C@H]3OCC(=O)N(CC(C)C)[C@@H]3C2)no1	96246392	UNXDLBFRHFWNBU-CHWSQXEVSA-N	307.350	0.691	0	40	DCAB	
CC(=O)N1CCN([C@@H]2CN(C(=O)c3cccs3)C[C@H]2O)CC1	257217205	CXZUQOQLZJDMQN-CHWSQXEVSA-N	323.418	0.098	0	40	DCAB	
COCCN1CCC[C@H](c2cc(C(=O)N3CCOCC3)[nH]n2)C1	257274249	NKEVHHVFXQEDIF-ZDUSSCGKSA-N	322.409	0.708	0	40	DCAB	
CNC(=O)c1cn[nH]c1[C@@H]1CCCN1S(=O)(=O)c1cn[nH]c1	257330134	XMZUCSYGQNOILY-JTQLQIEISA-N	324.366	0.018	0	40	DCAB	
CNc1cc(C)nc([C@@H]2CN(S(=O)(=O)N(C)C)CCO2)c1	257257371	KPIHTYQPZAZGIG-ZDUSSCGKSA-N	314.411	0.611	0	40	DCAB	
CNc1nccnc1[C@H]1CN(C(=O)c2cnn(C)c2)CCO1	257249970	JKLNGEDIIHZOLO-LLVKDONJSA-N	302.338	0.466	0	40	DCAB	
O=S(=O)(C1CC1)N1CC2(C[C@H](CO)CN2CC2CC2)C1	585093875	LVUUYFKCDCCXKP-LBPRGKRZSA-N	300.424	0.257	0	40	DCAB	
CO[C@@H]1CCN(C(=O)Cc2cccc(C)n2)C[C@H]1CC(N)=O	585275707	GGRRVNBRCQGCBP-TZMCWYRMSA-N	305.378	0.671	0	40	DCAB	
CCCCS(=O)(=O)NCCCn1nc2n(c1=O)CCCC2	53667830	HJIRELIJDVDLDX-UHFFFAOYSA-N	316.427	0.491	0	40	DCAB	
O=C(NCC[C@H]1CSCCN1)C1=NOC2(CCNCC2)C1	1548566808	WZSCTSGOQBCHFT-NSHDSACASA-N	312.439	0.096	0	40	DCAB	
Cc1ccnc(NC(=O)CN(C)C(=O)c2ccc(=O)n(C)c2)c1	69461964	GUYXUTOQRYJXLE-UHFFFAOYSA-N	314.345	0.799	0	40	DCAB	
COc1ccc(CCNC(=O)N2CCN(C[C@H](C)O)CC2)cc1	85466901	SZZULMMUVNPNCH-AWEZNQCLSA-N	321.421	0.946	0	40	DCAB	
CCCCCCNC(=S)N(CCO)[C@@H]1CCS(=O)(=O)C1	5614758	VXBMPCQHWRMJMN-GFCCVEGCSA-N	322.496	0.923	0	40	DCAB	
COCCn1c(SCC(N)=O)nc2c(c1=O)S[C@H](C)C2	4108061	VEEDSIIMGREDBU-SSDOTTSWSA-N	315.420	0.504	0	40	DCAB	
O=C(Cn1ncccc1=O)N1CC[C@@H](n2cc(C3CC3)nn2)C1	245093429	RNEPHSZCXYXNMS-GFCCVEGCSA-N	314.349	0.186	0	40	DCAB	
O=C(N[C@@H]1CCCN(CC2CCS(=O)(=O)CC2)C1)C1CC1	1006515796	PTRYGWCFIOHZCD-CQSZACIVSA-N	314.451	0.802	0	40	DCAB	
NC(=O)[C@H]1C[C@H](O)CN1c1ncnc2sc3c(c12)CCC3	12850480	WGORHNVUNUUFRW-IONNQARKSA-N	304.375	0.605	0	40	DCAB	
CN(C)S(=O)(=O)N1CCN(C(=O)[C@H]2CC=CCC2)CC1	25205438	JCAMGHSRBHHCLU-LBPRGKRZSA-N	301.412	0.293	0	40	DCAB	
CN(C)[C@@H]1CCN(C(=O)c2cc[nH]n2)[C@H]1Cc1cnn(C)c1	1565546764	ADFCJCABBZTTBZ-KGLIPLIRSA-N	302.382	0.531	0	40	DCAB	
O=C(NCc1ccncc1)C(=O)NC[C@H]1COC2(CCCC2)O1	5352963	FJUDYGSQQADEOO-ZDUSSCGKSA-N	319.361	0.500	0	40	DCAB	
O=C(Cc1ccc2c(c1)OCO2)NCCOCCn1cccn1	575620137	PVWSAEOLXBDADB-UHFFFAOYSA-N	317.345	0.987	0	40	DCAB	
NC(=O)[C@H]1CN(C(=O)c2cccc(NC(=O)C3CC3)c2)CCO1	50857881	VZASDTGSFVUFEO-CYBMUJFWSA-N	317.345	0.361	0	40	DCAB	
COc1cc(NC(=O)[C@H]2CC(=O)N=C(N)S2)cc(OC)c1	208964	KXAJBMQVUAIEGW-SNVBAGLBSA-N	309.347	0.989	0	40	DCAB	
Nn1c(SCC(=O)N2CCCC2=O)nnc1-c1cccs1	11591955	DKDJSDDMLYGXHW-UHFFFAOYSA-N	323.403	0.962	0	40	DCAB	
C[C@@H](NC[C@H]1CN(C)CCO1)C(=O)NCCc1ccc(F)cc1	69743484	VHHTXDLDYANZRD-CJNGLKHVSA-N	323.412	0.793	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc2c(c1)[nH]c(CCC(=O)O)[n+]2C	6681042	TYQLURJFXMSFSW-UHFFFAOYSA-O	312.371	0.260	0	40	DCAB	
NC(=O)c1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1	103230834	LNRMWMMUMJUNMW-UHFFFAOYSA-N	318.377	0.360	0	40	DCAB	
C[C@H](C(=O)O[C@H]1CCOC1=O)N1C(=O)c2ccccc2C1=O	24971078	HVURQZOQWCAZKW-KCJUWKMLSA-N	303.270	0.530	0	40	DCAB	
COCCN1CC2(CCN(C(=O)C3CCOCC3)CC2)CC1=O	108531502	XSMBFHIBXPIASP-UHFFFAOYSA-N	324.421	0.901	0	40	DCAB	
C[C@H](NC(=O)N1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1)C(=O)N(C)C	107150178	ZREHBRVVGWDLPT-ZQDZILKHSA-N	322.453	0.979	0	40	DCAB	
CC(=O)N1CCN([C@@H]2CN([C@@H](C)C(=O)NC3CC3)C[C@@H]2C)CC1	107141846	QBKWYJAOPWUOHF-HEHGZKQESA-N	322.453	0.138	0	40	DCAB	
O=C(Cn1cnnn1)N1CCC(COc2ccccc2)CC1	56987586	ABSNQUNHRKXWKN-UHFFFAOYSA-N	301.350	0.991	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)c1ccncc1F	78083983	AAEBWIQRNRYGKF-JTQLQIEISA-N	315.370	0.765	0	40	DCAB	
CN1CC[C@H](C(=O)N2CCN(c3ccc(O)cc3)CC2)CC1=O	44289784	IWZZTKSKBMRLOP-ZDUSSCGKSA-N	317.389	0.909	0	40	DCAB	
Cc1noc(CNC(=O)c2cc(Cl)ccc2-n2cnnn2)n1	69893577	DLSYBZGCLBBXOU-UHFFFAOYSA-N	319.712	0.937	0	40	DCAB	
O=C(C1CCNCC1)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	3882103	VIVZVNQFGWIOBQ-OCCSQVGLSA-N	301.390	0.794	0	40	DCAB	biogenic
Cc1ccccc1Cc1nnc(CN2CCOC[C@H]2C(N)=O)o1	92229391	NURPPROECDQBGN-ZDUSSCGKSA-N	316.361	0.655	0	40	DCAB	
C[C@@H](OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)NC1CC1	4493136	GLCZCNQOYLJYNG-SECBINFHSA-N	315.329	0.676	0	40	DCAB	
NC(=O)c1ccccc1NC(=O)CSc1nnc(N)s1	4517018	VURUIRASCIIWEP-UHFFFAOYSA-N	309.376	0.950	0	40	DCAB	
CC(C)(C)NC(=O)COC(=O)Cn1cnc2ccccc2c1=O	6544486	KDCYLIKZJPYMFH-UHFFFAOYSA-N	317.345	0.854	0	40	DCAB	
CCCO[C@H]1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C)C1	71836887	YHWPVNJJZAXVMX-JTQLQIEISA-N	321.381	0.356	0	40	DCAB	
CCCCn1nnnc1CN1CCn2c(nnc2C2CC2)C1	78787876	CERKLSOMOYKLQU-UHFFFAOYSA-N	302.386	0.958	0	40	DCAB	
CCOC[C@@H](O)CN1CCN(C(=O)c2cc(C)nn2CC)CC1	72269683	SICHNBFKCKBIPM-AWEZNQCLSA-N	324.425	0.367	0	40	DCAB	
Cc1cc(F)cc(S(=O)(=O)NCCN2CCN(C)CC2)c1	97105680	QEYBXMUIXXXMLL-UHFFFAOYSA-N	315.414	0.660	0	40	DCAB	
Cc1nsc(N2CCN(c3ncnc4[nH]cnc34)CC2)n1	79017181	TUCIFQOZMIOCBV-UHFFFAOYSA-N	302.367	0.839	0	40	DCAB	
O=C1CN(CCCNC(=O)Nc2cccnc2Cl)CCN1	95455371	AXTJXISRNLSMAQ-UHFFFAOYSA-N	311.773	0.678	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1csc(NC2CC2)n1	79487335	BQDHHYNMTKDNKQ-QMMMGPOBSA-N	301.393	0.634	0	40	DCAB	
CC(CO)(CO)C(=O)OCC(=O)Nc1ccc(Cl)cn1	95976344	KSRSWXHOIFZDEH-UHFFFAOYSA-N	302.714	0.208	0	40	DCAB	
O=C(Cn1cc(Br)c(=O)[nH]c1=O)Nc1ccccc1	9908803	SNOYRZAZIYFQFH-UHFFFAOYSA-N	324.134	0.938	0	40	DCAB	
C[C@H](CC(=O)N[C@H]1CCC(=O)N(C)C1)NC(=O)C1CCCC1	89894531	PBMJMJALTOEGDK-YPMHNXCESA-N	309.410	0.808	0	40	DCAB	
COc1cc(OC)cc(C(=O)N2CCO[C@@](C)(C(N)=O)C2)c1	72379490	GPBZPNLOINHZOG-OAHLLOKOSA-N	308.334	0.420	0	40	DCAB	
Cc1cc(C(=O)N2CC[C@@](O)(CN(C)C)C2)c2c(C)noc2n1	72174291	LTWNNCNDBSSVKT-MRXNPFEDSA-N	318.377	0.978	0	40	DCAB	
NC(=O)CN1CCC[C@@H](c2cncc(Nc3ncccn3)n2)C1	72360940	BMPHKGZXQHBVKD-LLVKDONJSA-N	313.365	0.675	0	40	DCAB	
Cc1cc2c(N3CC[C@@H](n4cc(C(=O)O)nn4)C3)nccn2n1	566614980	CDBMQGUDPJDBOP-SNVBAGLBSA-N	313.321	0.779	0	40	DCAB	
Cn1c(Cn2c3c(sc2=O)CCCCC3)cc(=O)n(C)c1=O	79090110	HXYXOIXYOATNSR-UHFFFAOYSA-N	321.402	0.624	0	40	DCAB	
CCS(=O)(=O)C[C@@]1(c2ccc(F)cc2)OC[C@@H](CO)O1	96531842	GDIBLLXTYOFEJV-CHWSQXEVSA-N	304.339	0.821	0	40	DCAB	
C[C@H](NC(=O)N[C@@H]1CCN(CC(F)(F)F)C1)C(=O)N(C)C	144306258	QGWRBWJNAVPIHJ-DTWKUNHWSA-N	310.320	0.399	0	40	DCAB	
CC(=O)N1CCC2(CC1)CN(C(=O)c1cccnc1)CCO2	96158963	VFTROWVVOSNBAX-UHFFFAOYSA-N	303.362	0.935	0	40	DCAB	
CC(C)[C@@H]1OCC[C@@H]1c1nc(CS(=O)(=O)N(C)C)no1	332404006	LDTHAXSGSDIDBM-ONGXEEELSA-N	303.384	0.990	0	40	DCAB	
O=C([C@@H]1CN(CC2CC2)CC12CCOCC2)N1CCOCC1	96052234	IZSIIXYLZWVIGH-HNNXBMFYSA-N	308.422	0.984	0	40	DCAB	
Cc1cnc(N2C[C@H]3O[C@H](C[C@@H]3C(=O)N3CCOCC3)C2)nc1	96253229	LIWQCXKIKOFVIM-HZSPNIEDSA-N	318.377	0.238	0	40	DCAB	
CN(C)C[C@]1(O)CCN(C(=O)c2cc(C(F)(F)F)n(C)n2)C1	257310144	UDVQKERCHAJJPI-GFCCVEGCSA-N	320.315	0.578	0	40	DCAB	
CC(C)c1nnc(CCC(=O)N2C[C@@H]3OCC(=O)N(C)[C@H]3C2)o1	257301658	RZHSIBMUPOYPCZ-QWRGUYRKSA-N	322.365	0.194	0	40	DCAB	
CNc1nccnc1[C@@H]1CN(C(=O)Cn2ccnc2)CCO1	257237163	HFKFNIWOTWVBQV-NSHDSACASA-N	302.338	0.315	0	40	DCAB	
Cc1cnc([C@H]2CN(S(=O)(=O)c3cn(C)cn3)CCO2)cn1	257251964	JTBDKWHNMVECJH-GFCCVEGCSA-N	323.378	0.281	0	40	DCAB	
CN(C(=O)c1ccc2ncccc2c1)[C@@H]1CC[C@@H](C(N)=O)[C@@H]1O	585280539	KAYLVODOKJGLJJ-YUELXQCFSA-N	313.357	0.932	0	40	DCAB	
CO[C@@H]1COC[C@@H](CNC(=O)Cn2ccnc2C(C)C)[C@@H]1O	585286655	NYKCZLRVBCJEHM-BZPMIXESSA-N	311.382	0.145	0	40	DCAB	
Cc1noc(CC(=O)N2CC[C@@H]3[C@H]2CC(=O)N3CC2CC2)n1	585107688	WRBYRJYLPYOLFV-VXGBXAGGSA-N	304.350	0.532	0	40	DCAB	
Cc1csc2nc(CN3CCN(CCO)CC3)cc(=O)n12	55422061	NRFFZIRYXQMPAK-UHFFFAOYSA-N	308.407	0.174	0	40	DCAB	
C[C@]12CSCC(=O)N1[C@H](C(=O)N1CCOCC1)CS2	71815220	XZVYAIPKCJFSKM-CABZTGNLSA-N	302.421	0.252	0	40	DCAB	
COC(=O)COC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	16183975	PDPHEFDTSIQYBB-UHFFFAOYSA-N	315.347	0.332	0	40	DCAB	
CN(C[C@H](O)[C@H](O)CN(C)C(=S)S)C(=S)S	17287627	OCIGMFLVUYMMEB-OLQVQODUSA-N	300.496	0.001	0	40	DCAB	
O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@@H]1CCCO1	3072968	HGRWRGLPUQFOJU-NSHDSACASA-N	306.318	0.327	0	40	DCAB	
COCCN1C(=O)CC[C@H]1c1nc(CNC(=O)NC2CC2)no1	1775964140	UBUWQNPWBRTHDK-JTQLQIEISA-N	323.353	0.341	0	40	DCAB	biogenic,in-vitro
O=C(N[C@@H]1CC(=O)N(c2ccccc2)C1)NN1CCOCC1	5123263	OFKMHTNMQZKYFR-GFCCVEGCSA-N	304.350	0.338	0	40	DCAB	
CCOC(=O)CSc1c(C)cnc2c1c(=O)n(C)c(=O)n2C	10216465	BVMHRSWGCUKLKZ-UHFFFAOYSA-N	323.374	0.596	0	40	DCAB	
CCS(=O)(=O)N1CCC2(CN(C(=O)c3ccc(C)nc3)C2)C1	2055798682	ZAOGVRCFDGAKJW-UHFFFAOYSA-N	323.418	0.888	0	40	DCAB	
Cn1cc(S(=O)(=O)NCc2cn(-c3ccsc3)nn2)cn1	575618887	JPFVEOUFTRYFBF-UHFFFAOYSA-N	324.391	0.541	0	40	DCAB	
O=C(NCCNc1cc(-n2cccc2)ncn1)[C@@H]1CCCO1	85557412	UKTHTJXXPIZSKO-LBPRGKRZSA-N	301.350	0.974	0	40	DCAB	
CC(C)CN1C[C@@H](C(=O)NC[C@H]2CCS(=O)(=O)C2)CC1=O	45897830	JEMKBSIEHSPCHA-NEPJUHHUSA-N	316.423	0.042	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2C[C@H]3C[C@H](C2)C(=O)NC3=O)cc1	1563748	OSPKWPGDONGBRE-GHMZBOCLSA-N	308.359	0.278	0	40	DCAB	
O=C1C[C@@H](C(=O)O)N(C(=O)Oc2ccccc2)[C@@H](C(=O)O)C1	1592465	HIANOWHRSCWASQ-PHIMTYICSA-N	307.258	0.757	0	40	DCAB	
CNC(=O)NC(=O)CN1C(=O)[C@H](C)N(c2ccc(F)cc2)C1=O	21267962	HSQHPZXCVNVKCD-QMMMGPOBSA-N	322.296	0.438	0	40	DCAB	
COC(=O)C1=NN[C@H]2C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@H]12	17886112	KNLOLCCCXCVSNW-WDEREUQCSA-N	301.302	0.294	0	40	DCAB	
Cc1nc(CNC(=O)[C@@H](C)n2nnc(-c3ccccc3)n2)n[nH]1	76065963	ALTDVGFDBKKWDV-SECBINFHSA-N	312.337	0.644	0	40	DCAB	
Cc1cc(C(=O)N2CCCC[C@H]2CNS(C)(=O)=O)no1	42723700	PSRZZWZQGGHIBV-JTQLQIEISA-N	301.368	0.527	0	40	DCAB	
COC(=O)CNC(=O)c1cc(C(=O)OC)nn1-c1ccccc1	69492611	SZMTVJNNNVOULB-UHFFFAOYSA-N	317.301	0.562	0	40	DCAB	
COc1ccc(NC(=O)[C@@H]2CCCCN2S(C)(=O)=O)cn1	24604666	PNNNFMSZVSCKOK-NSHDSACASA-N	313.379	0.843	0	40	DCAB	
CNC(=O)CN1CCC(NC(=O)c2ccc(C(C)=O)s2)CC1	25231882	LEIJGNJCYLOYHV-UHFFFAOYSA-N	323.418	0.891	0	40	DCAB	
NC(=O)c1cc([C@H]2CCCN(CC(=O)N3CCCC3)C2)n[nH]1	78900773	CVZJZRYUAOSLGM-NSHDSACASA-N	305.382	0.310	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1	27926231	UGLUKYYORDMKKH-UHFFFAOYSA-N	321.402	0.814	0	40	DCAB	
CNC(=O)NC(=O)CN1CCN(c2ccccc2OC)CC1	36390267	XDQZJFALWUYOLC-UHFFFAOYSA-N	306.366	0.273	0	40	DCAB	
COCCN1CC[C@@H](CNC(=O)c2cccnc2N(C)C)C1	69633316	CHFDQCIRVKHEBG-ZDUSSCGKSA-N	306.410	0.846	0	40	DCAB	
COCCCS(=O)(=O)N1CCN(Cc2cccn2C)CC1	92062744	PCCJJZMLGHVZHF-UHFFFAOYSA-N	315.439	0.509	0	40	DCAB	
NC(=O)[C@H]1COCCN1Cc1csc(-c2ccccn2)n1	92230534	WVOLEKUKXLSGHC-GFCCVEGCSA-N	304.375	0.891	0	40	DCAB	
COc1ccccc1NC(=O)Cn1cnc2c(cnn2C)c1=O	8771614	PAPKMRTUVSQAII-UHFFFAOYSA-N	313.317	0.777	0	40	DCAB	
COc1c([C@H]2ON=C(C(N)=O)[C@H]2C)cc2c(c1OC)OCO2	15082581	UUGPYRTYBNIBAR-LDWIPMOCSA-N	308.290	0.981	0	40	DCAB	
O=C(CNc1nc(Cl)nc2[nH]cnc12)Nc1nncs1	71280655	DJAVXMPEZSPJFK-UHFFFAOYSA-N	310.730	0.908	0	40	DCAB	
O=C(NCCN1CCOCC1)NC[C@@H](O)c1cccc(F)c1	69203380	NKEKGJLRMSPZOZ-CQSZACIVSA-N	311.357	0.491	0	40	DCAB	
O=S1(=O)C[C@H]2NC(=S)N(c3ccc(F)cc3F)[C@@H]2C1	9341051	KSTVTTFNMLJMNA-PSASIEDQSA-N	304.343	0.825	0	40	DCAB	
CCc1noc([C@@H](C)N2CCN(c3cnn(C)c3)C(=O)C2)n1	83830467	FAYVQYLOGXCWKB-SNVBAGLBSA-N	304.354	0.775	0	40	DCAB	
CCOC(=O)c1cnn(C)c1S(=O)(=O)N1CCCCC1	72265069	IQOAHEAFFOYQKF-UHFFFAOYSA-N	301.368	0.771	0	40	DCAB	
O=C(Cn1c(=O)oc2ccccc21)N[C@H]1CCc2nccn2C1	97197593	VRZHPGPTAXTTBL-NSHDSACASA-N	312.329	0.922	0	40	DCAB	
CCOc1ccc(OC[C@H](O)CN2CCC[C@@H]2C(N)=O)cc1	72319280	NBLFXQPBUVNTGB-IUODEOHRSA-N	308.378	0.775	0	40	DCAB	
CC[C@@H]1CN(C(=O)[C@@H]2CCN(C)C(=O)C2)C[C@@H]1N1CCOCC1	84735731	KCFNHNLSFLDWAK-KFWWJZLASA-N	323.437	0.424	0	40	DCAB	
CCOCCO[C@H](C)C(=O)NCCN1CCC(OC)CC1	75106160	NYSNLJVTRFVPLA-CYBMUJFWSA-N	302.415	0.655	0	40	DCAB	
NS(=O)(=O)c1cccc(C(=O)NCCCn2cccn2)c1	89780742	WEQLPNZJSYIFNJ-UHFFFAOYSA-N	308.363	0.351	0	40	DCAB	
O=c1[nH]c2ccc(S(=O)(=O)N3CCC[C@@H](CO)C3)cc2[nH]1	62516847	MDWNGEJABMVURF-SECBINFHSA-N	311.363	0.249	0	40	DCAB	
NS(=O)(=O)c1ccc(N2CCC[C@H](F)C2)c(C(=O)O)c1	567616845	QMRYOFRTRDXXCA-QMMMGPOBSA-N	302.327	0.971	0	40	DCAB	
O=C(NCCn1cccnc1=O)c1ccc2nsnc2c1	675008000	LKLKLOISLFAWRK-UHFFFAOYSA-N	301.331	0.678	0	40	DCAB	
Cc1n[nH]cc1C(=O)N1CCO[C@H](c2ccc(C(N)=O)cn2)C1	72388053	GULQIELZJZGEIC-ZDUSSCGKSA-N	315.333	0.426	0	40	DCAB	
COc1ccc(C(=O)CN[C@H]2CCS(=O)(=O)C2)cc1OC	49926866	NBOJJRPSKYXUAB-NSHDSACASA-N	313.375	0.663	0	40	DCAB	
O=C1COc2ccc(C(=O)NC[C@H]3CNCCCO3)cc2N1	571999501	GFSPQJCSIXLDQU-LLVKDONJSA-N	305.334	0.126	0	40	DCAB	
CN(C)CCO[C@@H]1C[C@H]2CN(C(=O)c3cccn3C)CCN2C1	96063743	KTUMSTVHXNHSIU-LSDHHAIUSA-N	320.437	0.502	0	40	DCAB	
CS(=O)(=O)N1CC[C@@]2(CCCN(C(=O)c3cccnc3)C2)C1	96158177	XYKDXKZHVOWOQZ-OAHLLOKOSA-N	323.418	0.969	0	40	DCAB	
CCS(=O)(=O)N1CCN(C(=O)NC2CCCCC2)CC1	49239069	KJFYIZTXHJALET-UHFFFAOYSA-N	303.428	0.996	0	40	DCAB	
Cn1cc(CN2C[C@@H](NC(=O)CC3CC3)[C@H]3COC[C@H]32)cn1	96185121	VVYKVRHTWREHBV-RBSFLKMASA-N	304.394	0.536	0	40	DCAB	
Cc1c[nH]c([C@H]2CCN(S(=O)(=O)N3CCOCC3)C2)n1	257204852	AWOBYURBUYOVLV-NSHDSACASA-N	300.384	0.084	0	40	DCAB	
O=C(c1ncccn1)N1CCOC[C@H](Cc2cc(O)ncn2)C1	257202209	AKWYWTITVCTMAN-LLVKDONJSA-N	315.333	0.304	0	40	DCAB	
CN(C)C[C@]1(O)CCN(C(=O)c2cccc(-n3cnnc3)c2)C1	257320208	VVTQHMYFXRNNPZ-MRXNPFEDSA-N	315.377	0.406	0	40	DCAB	
CN(C[C@@]1(O)CCCN(c2ccccn2)C1)C(=O)c1cc[nH]n1	257218926	DEVXBRTZEQLMIH-INIZCTEOSA-N	315.377	0.908	0	40	DCAB	
CN1C(=O)CO[C@H]2CCN(C(=O)CC3CCOCC3)CC[C@@H]21	257291441	QGZGNAAVQOPMKU-KBPBESRZSA-N	310.394	0.651	0	40	DCAB	
O=S(=O)(NCc1cnc([C@H]2CCCCO2)nc1)c1cn[nH]c1	257300202	RTIQIFYFUYACCL-GFCCVEGCSA-N	323.378	0.920	0	40	DCAB	
Cc1c(CN2C[C@@H](O)[C@H](NC(=O)c3cscn3)C2)cnn1C	257321179	WALKSLZDPZPCNG-DGCLKSJQSA-N	321.406	0.160	0	40	DCAB	
CCc1ncnc(O[C@H]2CCN(C(=O)c3cnc(O)[nH]3)C2)c1F	390826968	DDUAPADLGGEOSE-QMMMGPOBSA-N	321.312	0.900	0	40	DCAB	
Cc1csc(N2CCCN([C@@H](C)C(=O)NC(N)=O)CC2)n1	58434522	USCAOQSJRWSDHC-JTQLQIEISA-N	311.411	0.547	0	40	DCAB	
O=C(CNC(=O)c1cc(-c2ccccc2)on1)Nc1nnc[nH]1	69454913	URGYTBACSWDYDJ-UHFFFAOYSA-N	312.289	0.828	0	40	DCAB	
Cc1cc(C)n(C[C@H]2CCCN2CCCS(N)(=O)=O)n1	69947504	OBZSNTJYBDBURI-CYBMUJFWSA-N	300.428	0.643	0	40	DCAB	
COCc1nsc(N2CC[C@H](N(C)S(C)(=O)=O)C2)n1	1888853215	UILDWLMXPIQBEI-QMMMGPOBSA-N	306.413	0.155	0	40	DCAB	
O=C(CNS(=O)(=O)c1cccs1)N[C@H]1CCCOC1	12194309	BWVXSZZUBXTSDZ-VIFPVBQESA-N	304.393	0.322	0	40	DCAB	
CCCN1C(=O)NC2(CCN(S(=O)(=O)CC)CC2)C1=O	17271905	GOIZKECMXMAGKF-UHFFFAOYSA-N	303.384	0.133	0	40	DCAB	
CC(C)[C@@H](OC(=O)CN1CCCCCC1=O)C(=O)NC(N)=O	5539809	OJQVXGKIWIMQDG-GFCCVEGCSA-N	313.354	0.152	0	40	DCAB	
CCC[C@]1(C(=O)OC)N[C@H](c2ccco2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	169295781	VKWUBLVZBOKIQT-QHSOUUPTSA-N	320.345	0.867	0	40	DCAB	
Cc1cc(O[C@@H]2CCN(C(=O)N3CCNC3=O)C2)cc(=O)o1	206967164	BOARLVITZGPOQX-SNVBAGLBSA-N	307.306	0.547	0	40	DCAB	
CN1C(=O)[C@@H]2CN(c3ncc(Br)cn3)C[C@H]2C1=O	1888834572	OYWRVYFCJANICI-HTQZYQBOSA-N	311.139	0.290	0	40	DCAB	
Cc1nc(Nc2ncccn2)cc([C@H]2CCCN2CC(N)=O)n1	2037834980	NUTUWPZDEWPFKK-GFCCVEGCSA-N	313.365	0.941	0	40	DCAB	
CC(C)CNC(=O)[C@H]1C[C@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@H]1O2	1565547813	SJKBGCJDEQYLMA-PKCACUDHSA-N	322.405	0.267	0	40	DCAB	
CN(C)C1CC2(CCN(C(=O)CCS(C)(=O)=O)CC2)C1	1565543958	JSAZONCBDYMFEX-UHFFFAOYSA-N	302.440	0.754	0	40	DCAB	
O=C(Nn1c(S)nc2ccccc2c1=O)c1csnn1	1775969078	WRIBOVREEKXKCQ-UHFFFAOYSA-N	305.344	0.921	0	40	DCAB	
CCCCNC(=O)CN1CCN([C@@H](C)c2nc(C)no2)CC1	40489925	CLAOSMSGRGLKGU-LBPRGKRZSA-N	309.414	0.973	0	40	DCAB	
Cc1noc(C)c1CS(=O)(=O)[C@@H](C)C(=O)N1CCOCC1	40528402	UHZYBVIHWDWYKB-NSHDSACASA-N	316.379	0.454	0	40	DCAB	
C[C@@H]1CCCCN1C(=O)Cn1nnn(-c2ccccc2)c1=O	8251159	NMCLDMCTJNAVKF-GFCCVEGCSA-N	301.350	0.830	0	40	DCAB	
CCc1nnc(NC(=O)CCC(=O)N2CCC(O)CC2)s1	1223951	PYBWKXFGZZABHC-UHFFFAOYSA-N	312.395	0.803	0	40	DCAB	
Cc1c(CC(=O)N[C@@H](C)C(=O)O)c(=O)oc2cc(O)ccc12	4060935	ZTCRRLFZSKKTQV-QMMMGPOBSA-N	305.286	0.939	0	40	DCAB	biogenic
Cc1ccc2nsnc2c1N(S(C)(=O)=O)S(C)(=O)=O	4100319	DSRNDXPEDYIAPB-UHFFFAOYSA-N	321.405	0.725	0	40	DCAB	
Cc1cc(S(N)(=O)=O)cc(NC(=O)CN(C)C2CC2)c1C	46601958	QBHCHYILDPPCMX-UHFFFAOYSA-N	311.407	0.984	0	40	DCAB	
CNC(=O)[C@H](C)N1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O	32936340	JHUCNIORUKMPSQ-AYVTZFPOSA-N	319.317	0.317	0	40	DCAB	
Cc1ccc(N2CC(=O)N[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	102790049	YDLVTWODJUFORV-NWDGAFQWSA-N	314.794	0.750	0	40	DCAB	
O=C1NC2(CCCC2)C(=O)N1CC(=O)N1CCO[C@H]2CCC[C@@H]21	53382518	SUPLMUJAOYLGII-RYUDHWBXSA-N	321.377	0.631	0	40	DCAB	
CCN1CCN(C2CCN(C[C@H](O)Cn3cccn3)CC2)C1=O	69709411	QQCBUZJGNJXIGQ-HNNXBMFYSA-N	321.425	0.466	0	40	DCAB	
O=S(=O)(N1CCCCC1)N1CCN(c2nccs2)CC1	42677251	CIJURCMSRGLGEL-UHFFFAOYSA-N	316.452	0.996	0	40	DCAB	
CCN(CC)CCNC(=O)[C@H]1CC(=O)N(Cc2ccccn2)C1	47614685	YXLVIECQTSAREQ-AWEZNQCLSA-N	318.421	0.888	0	40	DCAB	
C[C@H](OCCCNC(=O)C[C@@H]1NC(=O)NC1=O)c1ccccc1	42853187	NETZVWBDINGHHT-AAEUAGOBSA-N	319.361	0.869	0	40	DCAB	
NC(=O)[C@H]1CCCCN1C(=O)COC(=O)c1cc(Cl)c[nH]1	25199829	IYGRRIVUMSSCRV-SNVBAGLBSA-N	313.741	0.691	0	40	DCAB	
O=C(c1cnccn1)N(Cc1ccco1)[C@H]1CCS(=O)(=O)C1	25814684	PNVGSMXRXFIANR-NSHDSACASA-N	321.358	0.899	0	40	DCAB	
CCNC(=O)NC(=O)CN(C)CC(=O)Nc1cccc(C)n1	69452535	JJSTZMRWIIKGCF-UHFFFAOYSA-N	307.354	0.106	0	40	DCAB	
Cc1noc(C)c1CCC(=O)NC[C@@H]1CCS(=O)(=O)C1	44457113	PABFSRCCNPBKSC-NSHDSACASA-N	300.380	0.775	0	40	DCAB	
CC(C)NC(=O)[C@@H](c1ccccc1)N1CCS(=O)(=O)CC1	58429097	VYYMTQIOQVCNJM-CQSZACIVSA-N	310.419	0.983	0	40	DCAB	
CCOCCS(=O)(=O)Cc1cc(=O)n2cc(C)ccc2n1	45348965	NUPNKDJRKGUEIZ-UHFFFAOYSA-N	310.375	0.954	0	40	DCAB	
O=c1c2ccccc2nnn1C[C@@H](O)COCc1ccco1	45618557	GHSQAGJYFFFWEK-LLVKDONJSA-N	301.302	0.962	0	40	DCAB	
C[C@H](Cc1ccco1)NC(=O)[C@@H]1CCCN1S(C)(=O)=O	48229902	DCRKDMBNJDBILQ-PWSUYJOCSA-N	300.380	0.751	0	40	DCAB	
CN1CCN(C(=O)CN2C(=O)CCOc3ccccc32)CC1	12887689	HRZUZZFBUVFBCI-UHFFFAOYSA-N	303.362	0.576	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)CCNCc2ccccn2)C[C@@H](C)O1	48783551	JNEDAPCZSZVOSQ-BETUJISGSA-N	313.423	0.610	0	40	DCAB	
Cc1n[nH]c(N/N=c2/c(=O)c3cccc4cccc2c43)nc1=O	6210928	WJCDLUWWZHBMJJ-CPNJWEJPSA-N	305.297	0.943	0	40	DCAB	
C[C@H](Sc1nnnn1C)C(=O)NC(=O)NCc1ccccc1	14093281	CNBKIQDEOHLCCE-VIFPVBQESA-N	320.378	0.717	0	40	DCAB	
O=C(Cn1ccc(=O)[nH]c1=O)N1CC=C(c2ccccc2)CC1	14134548	MQFQKNDKRJUDBX-UHFFFAOYSA-N	311.341	0.853	0	40	DCAB	
CC[C@@H](C)NC(=O)CN1CCc2cc(S(N)(=O)=O)ccc21	9117846	MUCQQIKGIZCYJV-SNVBAGLBSA-N	311.407	0.611	0	40	DCAB	
C[C@@]12CSCC(=O)N1[C@@H](C(=O)N1CCOCC1)CS2	71815221	XZVYAIPKCJFSKM-BXKDBHETSA-N	302.421	0.252	0	40	DCAB	
Cc1ccc(NC(=O)CN2C[C@@H](C(N)=O)O[C@H](C)C2)cc1C	84180624	SHUBYNXPEAVHMB-OCCSQVGLSA-N	305.378	0.817	0	40	DCAB	
O=C1NC(=O)[C@H](CC(=O)N2CCN(C3CCCCC3)CC2)N1	97032002	FYNUWTSQWKUYNT-LBPRGKRZSA-N	308.382	0.061	0	40	DCAB	
CCC(O)(CC)CN1CCC(N2CCS(=O)(=O)CC2)CC1	97147516	LPJDFMZYNZWKOC-UHFFFAOYSA-N	318.483	0.732	0	40	DCAB	
CC[C@H]1CN(CC(=O)Nc2nccs2)CCN1C[C@@H](C)O	84736459	QSUUWYJILMVZSC-NEPJUHHUSA-N	312.439	0.859	0	40	DCAB	
CC(C)c1nc(CN(C)[C@@H]2CCN(CC(=O)N(C)C)C2)no1	78891659	NLJZZWYROKRYII-GFCCVEGCSA-N	309.414	0.787	0	40	DCAB	
CCS(=O)(=O)NCCCN1CCN(C(=O)[C@H]2C[C@H]2C)CC1	89274471	VZYAWGCKCJTFHR-OLZOCXBDSA-N	317.455	0.116	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1cc(-c2cccnc2)[nH]n1	74629694	DFCLVIDIVBWEEG-JTQLQIEISA-N	306.347	0.389	0	40	DCAB	
COc1cc(N2CCN(CC(=O)N3CCCCC3)CC2)ncn1	178801646	HARHVRVMIHRVML-UHFFFAOYSA-N	319.409	0.620	0	40	DCAB	
COCCN1CC[C@H]2CN(C(=O)c3cnccn3)C[C@@H]2C1=O	96249043	XYERXDLHDRWEIF-RYUDHWBXSA-N	304.350	0.044	0	40	DCAB	
COCC(=O)N1CCOC[C@]2(CCN(c3ccccn3)C2)C1	96202275	NDBZICBQSCDTKM-INIZCTEOSA-N	305.378	0.783	0	40	DCAB	
CCn1c(CN2CCC[C@@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C	96306539	RPSFOJFLARFXNS-LLVKDONJSA-N	319.409	0.686	0	40	DCAB	
Cc1noc(C)c1CC(=O)N1CCN(c2nccn2C)CC1	96418682	DIOUGRFEXGJYBL-UHFFFAOYSA-N	303.366	0.916	0	40	DCAB	
CN(C)CCN1CC[C@@]2(CCCN(Cc3nccn3C)C2)C1=O	96073941	HJLJIRWRBYJUKH-QGZVFWFLSA-N	319.453	0.796	0	40	DCAB	
CN(C)C(=O)COCc1cncc2c1CCN([C@H]1CCOC1)C2	96189392	AHFXWOZDOXYNEM-HNNXBMFYSA-N	319.405	0.833	0	40	DCAB	
Cc1cc(I)cn(CC(=O)N(C)C)c1=O	95441089	FGJBRLQTMHTLIZ-UHFFFAOYSA-N	320.130	0.850	0	40	DCAB	
CNC(=O)[C@H]1CN(C(=O)Cc2cccs2)Cc2ccnn21	247957615	PFTCJQCPLNQDPS-GFCCVEGCSA-N	304.375	0.817	0	40	DCAB	
Cc1cccc(CNC(=O)C(=O)NCCN2CCOCC2)c1	243842510	RBPKLMKBOMZAKO-UHFFFAOYSA-N	305.378	0.060	0	40	DCAB	
O=C(C1CCOCC1)N1CCOC[C@@H](Cc2ncccn2)C1	257250484	JMRSUKVWGVKMHS-ZDUSSCGKSA-N	305.378	0.921	0	40	DCAB	
CNC(=O)[C@H]1CN(C(=O)c2ccccc2OC)CCN1C(C)C	257238144	HJUGIYZLVMRCQH-CQSZACIVSA-N	319.405	0.976	0	40	DCAB	
CC(=O)N[C@H]1CCN(Cc2ccccc2C(=O)O)CC[C@@H]1O	257222304	DSTVURGHJOUQTM-GJZGRUSLSA-N	306.362	0.846	0	40	DCAB	
Cn1cccc(C(=O)NCc2cn(-c3ccncc3)nn2)c1=O	390830345	KKPWJVPISFFADW-UHFFFAOYSA-N	310.317	0.291	0	40	DCAB	
CCOc1ccc(CNC(=O)C(=O)NC[C@H]2CCCO2)cc1	298086735	FTXGYOVSMNXCNI-CQSZACIVSA-N	306.362	0.997	0	40	DCAB	
O=C1N[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2ncccc2c1	575425255	SAUCNFXAXZAKMC-CHWSQXEVSA-N	303.343	0.930	0	40	DCAB	
COc1ccnc(N2CCN(CC(=O)N3CCCCC3)CC2)n1	57680972	YRRHKGAOPWZARN-UHFFFAOYSA-N	319.409	0.620	0	40	DCAB	
CC(C)n1cnc(S(=O)(=O)N2C[C@H]3C[C@H]2CS3(=O)=O)c1	575606822	MHCQAXDNKNBJBL-VHSXEESVSA-N	319.408	0.024	0	40	DCAB	
O=c1c2sccc2nc(O)n1CCNS(=O)(=O)C1CC1	238826371	DVULRBKYXOSGCX-UHFFFAOYSA-N	315.376	0.245	0	40	DCAB	
Cc1cc(C(=O)NCCn2nc3c(cc2=O)CCCC3)n(C)n1	585150011	MOVGCLQLJODTHH-UHFFFAOYSA-N	315.377	0.594	0	40	DCAB	
Cc1cc(N2CCO[C@H](C(=O)N3CCSCC3)C2)ncn1	1888834992	DOYJOCQTGBKZAU-LBPRGKRZSA-N	308.407	0.566	0	40	DCAB	
O=C1CN([C@H](C(=O)N2CCOCC2)c2ccccc2)CCN1	15479717	JAZYWGJYSHNJDH-HNNXBMFYSA-N	303.362	0.018	0	40	DCAB	
O=C(c1cscn1)N1CCC2(C1)CN(C(=O)c1cc[nH]n1)C2	1018812344	BDYIBEQQXRUXHI-UHFFFAOYSA-N	317.374	0.855	0	40	DCAB	
CCN1C[C@]2(COCCN(C(=O)c3cc[nH]c3)C2)OCC1=O	1565547632	QVFPLUXXNOLZNR-HNNXBMFYSA-N	307.350	0.105	0	40	DCAB	
Cn1cnc(C(=O)N2C[C@@H]3CCN(CC4CC4)C(=O)[C@H]3C2)n1	1565550234	VDNDLLNJRKTEGE-RYUDHWBXSA-N	303.366	0.146	0	40	DCAB	
COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O	12230819	CKHRRUPQQLGEHE-UHFFFAOYSA-N	320.320	0.805	0	40	DCAB	
O=C1COC(=O)N1CCNS(=O)(=O)c1ccccc1Cl	575617616	YENLUSLBRKXGKS-UHFFFAOYSA-N	318.738	0.597	0	40	DCAB	
CC[C@@H]1CCCN([C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)C1	30142742	ODKDGZIJAATCKW-WDEREUQCSA-N	322.409	0.359	0	40	DCAB	
Cc1cccc(Cn2c(NN)nc3c2c(=O)[nH]c(=O)n3C)c1	41507	MYKGQQCHDRFLRR-UHFFFAOYSA-N	300.322	0.066	0	40	DCAB	
Cc1ccc(N2C(=O)C[C@H](SC[C@@H](N)C(=O)O)C2=O)cc1	376952	NRIXCUZRSDFPGG-MNOVXSKESA-N	308.359	0.772	0	40	DCAB	
CNS(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CC2)c1	2637284	MQDMVHYPKWZPFI-UHFFFAOYSA-N	312.347	0.030	0	40	DCAB	
CC(=O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)c1	4121650	YQBLFXRVZSTXBF-XJIUQZFPSA-N	313.309	0.695	0	40	DCAB	
C[C@@H]1CN(CN2C(=O)N[C@@H](Cc3ccccc3)C2=O)CCO1	32869471	MUVPEDJFAWOOPU-OCCSQVGLSA-N	303.362	0.828	0	40	DCAB	
Cn1ccs/c1=N\C(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O	102842850	GXPZYJLLENAMCM-CGJGVHNYSA-N	319.386	0.855	0	40	DCAB	
Cc1nc(CN2CCN(C(=O)[C@H]3CC(=O)N(C)C3)CC2)cs1	42360730	HZSVQQDYDCNJSA-LBPRGKRZSA-N	322.434	0.574	0	40	DCAB	
NC(=O)Cn1c(SCC(=O)NC2CC2)nnc1-c1ccco1	23348018	QGZLMVPIQCBQFU-UHFFFAOYSA-N	321.362	0.394	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H](NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)C1	106515347	HDEJAMQAWYGHKR-WUHRBBMRSA-N	300.424	0.963	0	40	DCAB	
Nc1nc(N)nc(Cn2nc(-c3ccc(F)cc3)oc2=O)n1	10423257	NVVXBGRYVZNGOM-UHFFFAOYSA-N	303.257	0.040	0	40	DCAB	
O=C(O)CCCNc1nc(Cl)nc(N2CCOCC2)n1	1874132	ZVRVJOGEXPXGMH-UHFFFAOYSA-N	301.734	0.638	0	40	DCAB	
O=C(C[C@@H](NCCN1CCOCC1)C(=O)O)Nc1ccccc1	22468927	BKJIGGNQEMJKMY-CQSZACIVSA-N	321.377	0.390	0	40	DCAB	
C[C@H](C(=O)Nc1ccc(N2CCOCC2)nc1)n1cncn1	27585641	KOEJAJCNNVHDCO-LLVKDONJSA-N	302.338	0.709	0	40	DCAB	
CNC(=O)[C@@H]1CN(CCn2ccccc2=O)c2ccccc2O1	58231792	NGLDPFCIOUBUQE-HNNXBMFYSA-N	313.357	0.862	0	40	DCAB	
O=C(CNC(=O)N[C@@H]1CCS(=O)(=O)C1)Nc1ccccc1	36358877	SYOWMEKTDROWDL-LLVKDONJSA-N	311.363	0.111	0	40	DCAB	
O=C(Cn1c(-c2cccnc2)noc1=O)NC[C@H]1CCCO1	69557322	PXVJMCFQNCUNIO-LLVKDONJSA-N	304.306	0.194	0	40	DCAB	
CCn1ccnc1CN1CCN(CCCS(C)(=O)=O)CC1	69597619	YJIFCVRYVZGLGF-UHFFFAOYSA-N	314.455	0.455	0	40	DCAB	
Cc1csc(N2CCN(CC(=O)N3CCNC3=O)C[C@@H]2C)n1	69848710	XMGBKMMJIZDHHX-NSHDSACASA-N	323.422	0.514	0	40	DCAB	
O=C1CN(C(=O)CN2CCC[C@@H]2Cc2cccc(F)c2)CCN1	65553487	WYBHHLQKBNCDCT-OAHLLOKOSA-N	319.380	0.791	0	40	DCAB	
O=C1SCC[C@@H]1NS(=O)(=O)c1ccc2c(c1)OCCO2	6667865	NQZTUBNGXAWHEJ-VIFPVBQESA-N	315.372	0.768	0	40	DCAB	
NC(=O)c1cccc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)c1	80305338	HGMQFZVMEWMENL-HNNXBMFYSA-N	323.352	0.838	0	40	DCAB	
COC(=O)CCNC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2	7781107	KORMUZBECIMPAM-UHFFFAOYSA-N	322.405	0.998	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)Nc2ccc(C)cn2)n(C)c1	9313475	QWNJRRPDPBPUDK-UHFFFAOYSA-N	308.363	0.889	0	40	DCAB	
CNS(=O)(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1	71897465	QSAWAFSMFJHYOZ-UHFFFAOYSA-N	318.420	0.389	0	40	DCAB	
COC(=O)N1CC[C@@H](NC(=O)c2ccc3c(c2)NC(=O)CO3)C1	72297581	LBDUIONERZTPAE-SNVBAGLBSA-N	319.317	0.588	0	40	DCAB	
COC(=O)C[C@@H]1C(=O)NCCN1Cc1nnsc1Cl	24807309	CQYAWFHLJPALBK-SSDOTTSWSA-N	304.759	0.055	0	40	DCAB	
CN(C)C(=O)c1cnn2c([C@@H]3CCCN3CC(N)=O)ccnc12	72379426	SORPUJNUOIYTTG-NSHDSACASA-N	316.365	0.053	0	40	DCAB	
CCS(=O)(=O)N(C)CC(=O)Nc1cc(OC)ccc1OC	225959144	WCBKOXHBAIAHCG-UHFFFAOYSA-N	316.379	0.924	0	40	DCAB	
O=C1[C@H]2[C@@H]3C[C@@H]([C@H](O)[C@H]3O)[C@@H]2C(=O)N1c1ccc(Cl)cc1	43753750	YVRFAOHIQMOIAQ-FRTGSEIKSA-N	307.733	0.817	0	40	DCAB	
O=C(NC[C@H]1OC[C@@H](NC2CCCC2)[C@@H]1O)c1ccncc1	96296132	KEVUNCVLTDGDBH-KFWWJZLASA-N	305.378	0.472	0	40	DCAB	biogenic,in-vitro
CS(=O)(=O)N[C@@H]1CN(C(=O)CC2CC2)[C@@H]2CCCO[C@H]12	96064562	XGFDDHKBDNNUME-NQBHXWOUSA-N	302.396	0.094	0	40	DCAB	
C[C@@H]1c2ncc(Cn3cncn3)n2CCN1C(=O)c1cnccn1	96062104	SXOVPIPWNYXEJY-LLVKDONJSA-N	324.348	0.530	0	40	DCAB	
O=S1(=O)CCN(C2CCN(C[C@H]3CCCCO3)CC2)CC1	97094661	QRWVOEWJIYDYCY-OAHLLOKOSA-N	316.467	0.750	0	40	DCAB	
C[C@@H]1CN(C(=O)[C@@H]2CN(C)CCO2)CCN1CC(F)(F)F	96486081	LEKPLBJWDRZMGE-MNOVXSKESA-N	309.332	0.412	0	40	DCAB	
O=C(CCCn1cnnn1)Nc1nnc(C(F)(F)F)s1	524734713	GIJFIOUONJLXEX-UHFFFAOYSA-N	307.261	0.962	0	40	DCAB	
O=C(/C=C/c1ccccc1)N1CC[C@@](O)(CN2CCOCC2)C1	257286902	PNOVARWZJHLZGO-IPLHWJFFSA-N	316.401	0.995	0	40	DCAB	
COCCc1nccc(C[C@@H]2[C@@H](CO)[C@H](O)C[C@H]2N(C)C)n1	604382192	JSGVYQKUWFZZAT-KBUPBQIOSA-N	309.410	0.128	0	40	DCAB	biogenic,in-vitro
CS(=O)(=O)c1cn[nH]c1[C@@H]1CCN(C(=O)c2ccncc2)C1	257245803	IRDRZLBKUSAPPW-LLVKDONJSA-N	320.374	0.838	0	40	DCAB	
CCCS(=O)(=O)N1CCC[C@H]1C(=O)Nc1ncccc1O	298147347	GPKDRDRRADDXDZ-JTQLQIEISA-N	313.379	0.930	0	40	DCAB	
COc1nc(CNC(=O)c2ccccn2)nc(N2CCCC2)n1	575605460	ARPCWODIYPNIAG-UHFFFAOYSA-N	314.349	0.805	0	40	DCAB	
Cc1nn(C)c(N(C)C)c1CNCCN1C[C@H](C)O[C@H](C)C1	58392157	XDKANALBYMWFRP-BETUJISGSA-N	309.458	0.993	0	40	DCAB	
COCCN1CCN(CC(=O)N2CCc3sccc3C2)CC1	54867596	KCOBCZPBWGUUNU-UHFFFAOYSA-N	323.462	0.897	0	40	DCAB	
O=C(C[C@@H]1NC(=O)NC1=O)Nc1nnc(-c2ccco2)s1	97915164	DUZCNYFSFMKABU-YFKPBYRVSA-N	307.291	0.335	0	40	DCAB	
O=C(O)/C=C/C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	2292974	VWVVZFXEUQGKTI-BTDICHCPSA-N	302.286	0.921	0	40	DCAB	
CN(CC1CN(c2ncnc3n[nH]cc23)C1)S(=O)(=O)C1CC1	1888863956	LYVHMAXWSKVHFE-UHFFFAOYSA-N	322.394	0.213	0	40	DCAB	
Cc1cc(=O)n(CC(=O)N[C@@H]2CC[C@H]3OCCO[C@@H]3C2)cn1	244933135	CCWQNFPFSYIRHE-JHJVBQTASA-N	307.350	0.004	0	40	DCAB	
CC(=O)[C@H](C)n1c(=O)c2c(nc3oc(C)c(C)n32)n(C)c1=O	8710200	UOPLCHPXQIGXCL-LURJTMIESA-N	304.306	0.708	0	40	DCAB	
NC(=O)c1ccc(CNS(=O)(=O)N2CCCCCC2)cc1	40488007	MMKBGNWKMCJHSC-UHFFFAOYSA-N	311.407	0.996	0	40	DCAB	
CN1C[C@H](C(=O)N2CCN(Cc3ccncc3)CC2)CC1=O	46162745	GLXNNZBVIFMIOG-CQSZACIVSA-N	302.378	0.204	0	40	DCAB	
CC(C)NC(=O)[C@@H](C)N1CCN(C(=O)CN2CCCC2)CC1	69417361	QNLLHIIKUFWORC-CQSZACIVSA-N	310.442	0.140	0	40	DCAB	
O=C(NCc1ccco1)C1=CC=CN2CCS(=O)(=O)N=C12	7666805	RYOWCRYLPJEWGJ-UHFFFAOYSA-N	307.331	0.393	0	40	DCAB	
CNC(=O)[C@@H]1CCCCN1C(=O)c1cnc2n(c1=O)CCS2	33212301	OTBRHIQANIPREB-JTQLQIEISA-N	322.390	0.090	0	40	DCAB	
Cc1nn(CCNCCS(C)(=O)=O)c(C)c1Br	53535271	MYAIUSBIVAGUAJ-UHFFFAOYSA-N	324.244	0.897	0	40	DCAB	
CCn1c(=O)c(C(=O)NCCNCCO)c(O)c2ccccc21	100606394	HNCJRUJIGJQHFJ-UHFFFAOYSA-N	319.361	0.039	0	40	DCAB	
Cn1c(=O)[nH]c2c(ncn2CC(=O)c2ccc(Cl)cc2)c1=O	26507810	YCAHBTWVFHAZGP-UHFFFAOYSA-N	318.720	0.960	0	40	DCAB	
CCOc1ncccc1C(=O)N[C@H](C)C(=O)N1CCOCC1	58343171	MHXRLVWPDQROIL-LLVKDONJSA-N	307.350	0.457	0	40	DCAB	
O=C(NCCCN1C(=O)NC2(CCCC2)C1=O)NCC1CC1	45130152	IUMDOVXIDQFBQY-UHFFFAOYSA-N	308.382	0.950	0	40	DCAB	
COc1ccc(NC(=O)C[C@H]2C(=O)Nc3ncnn32)c(OC)c1	13725413	YNHXGJGXESRQCA-JTQLQIEISA-N	317.305	0.817	0	40	DCAB	
C[C@H](Nc1nccn2nnnc12)c1cccc(S(N)(=O)=O)c1	72311013	MRNQKNDHZVLUFJ-QMMMGPOBSA-N	319.350	0.340	0	40	DCAB	
CN1CC[C@H](N2CC[C@H](N(C)Cc3noc(C4CC4)n3)C2)C1=O	95402288	QFXWUFJWRYLDLK-STQMWFEESA-N	319.409	0.684	0	40	DCAB	
CCN(CCCNC(=O)c1ccc(C)[nH]c1=O)S(C)(=O)=O	75121778	LBFCVNFTKURFDU-UHFFFAOYSA-N	315.395	0.085	0	40	DCAB	
Cc1nc(CCC(=O)N(C)C)cc([C@@H]2CCCN2CC(N)=O)n1	72366984	LPEZXUUEHSIUPH-AWEZNQCLSA-N	319.409	0.428	0	40	DCAB	
CC(=O)N1CCCC[C@H]1c1cc(C(=O)N2CCOCC2)[nH]n1	72380459	QOPWEQAHROWURC-AWEZNQCLSA-N	306.366	0.956	0	40	DCAB	
COC(=O)[C@@H](NC(=O)N1CCN(c2ncccn2)CC1)C(C)C	72404696	JVCPZKJZUNKQQG-LBPRGKRZSA-N	321.381	0.506	0	40	DCAB	
O=C(NC[C@H]1OC[C@@H](NC2CCC(F)(F)CC2)[C@@H]1O)C1CC1	77263942	PLDODJQHYFEKDE-UPJWGTAASA-N	318.364	0.808	0	40	DCAB	biogenic,in-vitro
CN(C)CCCNC(=O)[C@@H]1OCC(=O)N(C)[C@H]1c1ccccc1	72237964	SHCVSWMDYZFIFU-JKSUJKDBSA-N	319.405	0.653	0	40	DCAB	
CCS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(N)C(=O)O	218148190	WGLFXCDUCVCZJN-MDZLAQPJSA-N	313.331	0.098	0	40	DCAB	
Cc1ccc(OCC(=O)NCCCN2C(=O)CNC2=O)cc1	78712861	CGCSDVRVUPZQFK-UHFFFAOYSA-N	305.334	0.432	0	40	DCAB	
CC1(C)CC(N[C@H]2CCS(=O)(=O)C2)CC(C)(C)N1C=O	225705237	KCKSDKRZGUSSLU-NSHDSACASA-N	302.440	0.941	0	40	DCAB	
Cn1cc(N2C[C@@H]3CN(C(=O)c4cccn4C)C[C@@H]3C2=O)cn1	96245253	LDHZPFSZACWDRB-AAEUAGOBSA-N	313.361	0.494	0	40	DCAB	
COCCNC(=O)C[C@H]1CO[C@@H]2CN(Cc3cnn(C)c3)C[C@@H]21	96220378	VIEQGWMFBBRGQQ-RRFJBIMHSA-N	322.409	0.020	0	40	DCAB	
CC(=O)N1CCC2(CC1)C[C@@H](NC(=O)c1ccccn1)CO2	96221189	VSWHEZPUPKBZEC-CYBMUJFWSA-N	303.362	0.981	0	40	DCAB	
CN(C)C(=O)[C@H]1CN(C(=O)c2cccc(N(C)C)c2)CCN1C	257295515	QYPHFMPHVSWUSB-OAHLLOKOSA-N	318.421	0.597	0	40	DCAB	
Cc1cnc([C@H]2CN(S(=O)(=O)c3cccnc3)CCO2)cn1	257279071	OEXHYAGDEZTSOV-CQSZACIVSA-N	320.374	0.942	0	40	DCAB	
CNC(=O)[C@@]1(c2cnccn2)CCCN1Cc1nccn1C	257250790	JOABRLUARDLIHF-HNNXBMFYSA-N	300.366	0.447	0	40	DCAB	
O=S(=O)(N[C@@H]1CCCN(c2ccccn2)C1)N1CCCC1	257268977	MOARSCCYGWKHDW-CYBMUJFWSA-N	310.423	0.981	0	40	DCAB	
CCO[C@H]1C[C@](NC(=O)c2nccnc2N)(C(=O)O)C1(C)C	262688454	BKKAGEQNSUMWGF-RTHLEPHNSA-N	308.338	0.447	0	40	DCAB	
COc1nc(CNC(=O)c2ccccc2OC)nc(N(C)C)n1	575603974	NFNAHNCYMFOAFP-UHFFFAOYSA-N	317.349	0.885	0	40	DCAB	
O=C(NC[C@@H]1OC[C@H]2CN(C(=O)C3CC(O)C3)CC[C@H]21)C1CC1	585108034	FZPSBFHIHBWVKM-MLPRRRGUSA-N	322.405	0.147	0	40	DCAB	
CC(=O)N[C@H]1CCCN(C(=O)Cn2nnc(-c3ccco3)n2)C1	79299746	HHKXQICWRMSHMG-NSHDSACASA-N	318.337	0.060	0	40	DCAB	
N[C@H](CSCCCCCCSC[C@H](N)C(=O)O)C(=O)O	140065734	LKJMQGLNYBMDEF-AOOOYVTPSA-N	324.468	0.837	0	40	DCAB	
N#C/C(=C/c1cn(CC(=O)O)c2ccccc12)C(=O)NC(N)=O	7098560	CQISQTUDJHPVGQ-UITAMQMPSA-N	312.285	0.828	0	40	DCAB	
Cc1cn(S(=O)(=O)c2cccc3cccnc23)c(=O)[nH]c1=O	5886017	GAFHBJFIEQJGPG-UHFFFAOYSA-N	317.326	0.630	0	40	DCAB	
COC(=O)C1=CC(c2ccc3c(c2)OCO3)=NS(=O)(=O)N1C	12848777	CXRJSKZHFRCGSC-UHFFFAOYSA-N	324.314	0.452	0	40	DCAB	
COC[C@@H](C)NC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1	15963940	WETJFYLKPOYIHZ-SNVBAGLBSA-N	318.370	0.597	0	40	DCAB	
O=C(Cc1cnc(-c2ccc(Cl)cc2)[nH]c1=O)NCCO	19937570	AXTCRBSCFQMKOK-UHFFFAOYSA-N	307.737	0.741	0	40	DCAB	
CS(=O)(=O)c1ccc(N2CCO[C@@H](C(=O)NC3CC3)C2)cc1	1888863488	CBAXWQNVOCQAEB-CQSZACIVSA-N	324.402	0.574	0	40	DCAB	
CN1C[C@@]2(CCN(C(=O)COc3ccccc3)C2)COCC1=O	2037985609	POHYYRUCVRIOFF-QGZVFWFLSA-N	318.373	0.773	0	40	DCAB	
Cc1nnc(N2CCC[C@H](NS(=O)(=O)C3CC3)C2)s1	2086884380	IQLRSWSGWMZUBM-VIFPVBQESA-N	302.425	0.897	0	40	DCAB	
Cn1cc(S(=O)(=O)NC[C@@H]2CCCN2c2ncccn2)cn1	618256068	CNMJEYOBQWUFFY-NSHDSACASA-N	322.394	0.157	0	40	DCAB	
Cn1cccc(C(=O)NC[C@@H](OCCO)c2cccs2)c1=O	575607751	JMUGJHGUOPGGHR-GFCCVEGCSA-N	322.386	0.927	0	40	DCAB	
Cc1cccc(OCC(=O)N2CCN(CC(N)=O)CC2)c1C	30155283	VRRNMPGYCPDJCW-UHFFFAOYSA-N	305.378	0.312	0	40	DCAB	
C[C@H](C(=O)NCc1ccc(Cn2cncn2)cc1)S(C)(=O)=O	40540290	PMWKOJITHQOMOE-LLVKDONJSA-N	322.390	0.376	0	40	DCAB	
CC[C@H](C)[C@H](NC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)O	2522494	RBEXYLMIQGSSPR-ZANVPECISA-N	318.329	0.898	0	40	DCAB	
O=C(c1ccco1)N1CCN(c2nc3c(c(=O)[nH]2)CCC3)CC1	8018359	KUFKLCTZQCZFFM-UHFFFAOYSA-N	314.345	0.814	0	40	DCAB	
CC(C)Cn1c(S[C@@H](C)C(N)=O)nnc1N1CCOCC1	8249981	DNCJHSSHGGHBRF-JTQLQIEISA-N	313.427	0.737	0	40	DCAB	
O=C(NCCN1CCOCC1)c1cc2ccccc2c(=O)[nH]1	53275629	OAQQBFFZZOSFNC-UHFFFAOYSA-N	301.346	0.590	0	40	DCAB	
CC(=O)N1CCC(C(=O)NCCN2C[C@H](C)O[C@@H](C)C2)CC1	42032007	WCUVUBSNBVWIGR-STQMWFEESA-N	311.426	0.470	0	40	DCAB	
O=C(CN1CCO[C@@H](Cn2cccn2)C1)NCc1ccco1	69386954	HBWTXKNDRAUMDL-CQSZACIVSA-N	304.350	0.493	0	40	DCAB	
CCNS(=O)(=O)c1ccc(C(=O)NC[C@H](C)N(C)C)cc1	25148916	WKOMBUFVDGCJNB-NSHDSACASA-N	313.423	0.665	0	40	DCAB	
CC(C)N1C[C@@H](C(=O)NCCN2C[C@H](C)O[C@H](C)C2)CC1=O	106559105	FTJRBIRWJFGBDZ-MJBXVCDLSA-N	311.426	0.469	0	40	DCAB	
COC(=O)C1CCN(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)CC1	35177057	PZXWYNAXPXMQJD-QWRGUYRKSA-N	320.411	0.225	0	40	DCAB	
CC(C)N1CCN(C(=O)c2ccnc(-n3cncn3)c2)CC1	57339416	XDDHAKFYGNOITC-UHFFFAOYSA-N	300.366	0.829	0	40	DCAB	
CN1CC[C@H](C(=O)N2CCN(Cc3ccccn3)CC2)CC1=O	44336613	MEPMLRPDPHQFRG-AWEZNQCLSA-N	316.405	0.594	0	40	DCAB	
Cc1cc(CN2CCN(C(=O)c3cnn(C)c3C)CC2)on1	44893870	LLPLNZITUWGHCL-UHFFFAOYSA-N	303.366	0.983	0	40	DCAB	
O=C(CN1CCN(c2cnccn2)CC1)NCc1cccs1	27629366	JFJAXWHUDRGNTR-UHFFFAOYSA-N	317.418	0.977	0	40	DCAB	
CCCC(=O)N1CCCN(S(=O)(=O)c2cnn(C)c2)CC1	48311068	WFPSMTBKOVBKKW-UHFFFAOYSA-N	314.411	0.443	0	40	DCAB	
C[C@@H](Oc1ccc(F)cc1)C(=O)N[C@H]1CCS(=O)(=O)C1	3905854	ZITRQXTWNABIBL-KOLCDFICSA-N	301.339	0.896	0	40	DCAB	
CC[C@@H](C)[C@H](NS(C)(=O)=O)C(=O)/N=c1/sccn1C	69811441	UFFDOITUDDMWBK-HMHDDPNMSA-N	305.425	0.478	0	40	DCAB	
Cc1nc(CN(C)CCNS(C)(=O)=O)nc2ccccc12	69871802	XLVKZWYNWGSLBM-UHFFFAOYSA-N	308.407	0.919	0	40	DCAB	
CCCn1c(C)cn2c3c(=O)n(CC(C)=O)c(=O)n(C)c3nc12	4314176	PBVHLCZTABTLDD-UHFFFAOYSA-N	317.349	0.457	0	40	DCAB	
O=C(CN1CCN(CCO)CC1)NC1(c2ccccc2)CCC1	69951082	CPWMWQLGYFOWGK-UHFFFAOYSA-N	317.433	0.792	0	40	DCAB	
Cn1c(=O)c2c(ncn2Cc2nc3ccccc3o2)n(C)c1=O	7064832	AWEKUDDKBCFQFU-UHFFFAOYSA-N	311.301	0.623	0	40	DCAB	
CCN1CCc2ncnc(N3CCC[C@@H]3C(=O)N(C)C)c2C1	65487593	HZUUOJRHWXQVGH-CQSZACIVSA-N	303.410	0.912	0	40	DCAB	
CC(C)c1n[nH]c([C@@H]2CN(C(=O)Cc3cnn(C)c3)CCO2)n1	78889265	IYGMAJURYBHRLU-LBPRGKRZSA-N	318.381	0.804	0	40	DCAB	
COc1cccc(CN2C(=S)N[C@@H]3CS(=O)(=O)C[C@@H]32)c1	9303299	UNZRSVYPDIXITB-NEPJUHHUSA-N	312.416	0.551	0	40	DCAB	
O=C(CN1CCN(C(=O)C2CC2)CC1)NC(=O)NC1CCCC1	35286972	WMUWPOCXMAXWQT-UHFFFAOYSA-N	322.409	0.309	0	40	DCAB	
CCOc1cc(N2CCN(Cc3nccn3C)CC2)ncn1	136043106	VRLOHMNXAHTGIT-UHFFFAOYSA-N	302.382	0.931	0	40	DCAB	
Cc1ccnc(N2CCN(C(=O)C3(C(N)=O)CCC3)CC2)c1	569642562	YLJPIQPILYMNEQ-UHFFFAOYSA-N	302.378	0.694	0	40	DCAB	
Cc1onc(C2CC2)c1C(=O)N[C@H](CO)CN1CCOCC1	571316605	ZEGOAOANDXQBKB-LBPRGKRZSA-N	309.366	0.283	0	40	DCAB	
CC1CCN(C[C@H](O)CNC(=O)c2ncncc2Cl)CC1	85524009	YSGXNLABMJGKQK-LLVKDONJSA-N	312.801	0.953	0	40	DCAB	
CN(C)C(=O)CN1CCC2(CCCN2C(=O)c2ccno2)CC1	96227986	YOWWQWMSFSXGLS-UHFFFAOYSA-N	320.393	0.833	0	40	DCAB	
CC(=O)N(C)Cc1ncn2c1CN(C(=O)[C@H]1CCCO1)CCC2	96259279	DCWIFANKIVQEKQ-OAHLLOKOSA-N	320.393	0.773	0	40	DCAB	
COCC[C@@](C)(O)CNC(=O)CN1C(=O)c2ccccc2C1=O	266601160	ZEPOERKQZBJJQM-MRXNPFEDSA-N	320.345	0.186	0	40	DCAB	
Cc1ocnc1C(=O)N1CCO[C@@H](CCc2cc(O)ncn2)C1	257274121	NJQMXHDJJBKXIU-LBPRGKRZSA-N	318.333	0.952	0	40	DCAB	
C[C@H]1Oc2cc(S(=O)(=O)Nc3cnn(C)c3)ccc2NC1=O	252480932	CGKUGMYBUDTPHB-MRVPVSSYSA-N	322.346	0.940	0	40	DCAB	
CN(C)C(=O)CO[C@@H]1CSC2(C1)CN(C(=O)CC1CC1)C2	575404820	VIPXFWPFBHLFGF-LBPRGKRZSA-N	312.435	0.978	0	40	DCAB	
COCCCNc1ncc(B(O)OC(C)(C)C(C)(C)O)cn1	232320908	DHIIXCUSUOEAKS-UHFFFAOYSA-N	311.191	0.179	0	40	DCAB	
CC(C)(C(=O)N1CCC(CCC(=O)O)CC1)S(C)(=O)=O	70127762	AZDSFZWWEOMCKF-UHFFFAOYSA-N	305.396	0.913	0	40	DCAB	
[O-][N+]1=C2CCc3nonc3[C@H]2[C@@H]2CCC[C@@]21N1CCOCC1	19332260	VUVWTFLFMZIMLX-XEGUGMAKSA-N	304.350	0.893	0	40	DCAB	
CCN(C[C@@H](O)CN)S(=O)(=O)c1ccc(Cl)c(C)c1	19685656	KNPIKYQTLGQOOV-JTQLQIEISA-N	306.815	0.979	0	40	DCAB	
Cc1cnn(CC(=O)N2CCO[C@@H](C(=O)NC3CCCC3)C2)c1	19747761	CSUYINPOJDJFAX-CQSZACIVSA-N	320.393	0.478	0	40	DCAB	
CCOC(=O)C(C[C@H](CC(=O)OC)C(=O)OC)C(=O)OCC	15021707	PDGWFPBGXKTEDS-SECBINFHSA-N	318.322	0.471	0	40	DCAB	
CCn1cc(-c2noc(CNC(=O)N3CCN(C)CC3)n2)cn1	585149207	MPWKALXQZRJFJX-UHFFFAOYSA-N	319.369	0.410	0	40	DCAB	
C[C@H](CN1CCOCC1)NS(=O)(=O)c1ncn(C)c1Cl	37990611	HNRFERZWSJUCFQ-SECBINFHSA-N	322.818	0.073	0	40	DCAB	
CC(C)N1CCn2nnc(CNC(=O)CC3(O)CCC3)c2C1=O	1565556022	USHFLWOJHFYSMA-UHFFFAOYSA-N	321.381	0.064	0	40	DCAB	
CCn1cc2c(n1)[C@@H](COC)CN(C(=O)Cc1nc(C)no1)C2	1565542168	ZXKUNVFRPMCESA-GFCCVEGCSA-N	319.365	0.909	0	40	DCAB	
Cn1c(=O)c2c(n(C)c1=O)n(C)c1nc(-c3ccccc3)cn21	15080269	NVXATOPJEFQYLD-UHFFFAOYSA-N	309.329	0.890	0	40	DCAB	
CN1[C@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@H]21	100068365	STECJAGHUSJQJN-BKQXGZDCSA-N	303.358	0.918	0	40	DCAB	in-man
C[C@@H](CC(=O)Nc1ccccc1)NC[C@H](O)CN1CCOCC1	8429093	TYLGDHGSPGYSOM-HOCLYGCPSA-N	321.421	0.686	0	40	DCAB	
Cc1cc(C)n(C2CN(CC(=O)N[C@@H]3CCCCNC3=O)C2)n1	69515424	FSVPJYPWTQLFDP-CQSZACIVSA-N	319.409	0.142	0	40	DCAB	
CNS(=O)(=O)c1cccc(C(=O)OCC(=O)NC(C)C)c1	3247491	BLOJCGPGCIYXJZ-UHFFFAOYSA-N	314.363	0.276	0	40	DCAB	
CC(=O)N[C@@H](CC(=O)N1CC[C@@H](C(N)=O)C1)c1cccs1	41130220	UGXBXMNELFDFTI-MNOVXSKESA-N	309.391	0.649	0	40	DCAB	
NC(=O)C1CCN(CCCCNC(=O)NCC(F)(F)F)CC1	46763303	PVCQUSAYGSYSBJ-UHFFFAOYSA-N	324.347	0.825	0	40	DCAB	
NC(=O)[C@H]1CCN(C(=O)c2ccn(-c3ccc(F)cc3)n2)C1	53894540	PECMXNPWQPYQQE-JTQLQIEISA-N	302.309	0.959	0	40	DCAB	
O=C(NCCN1C(=O)CSC1=O)c1ccc2c(c1)OCCO2	47421693	YWZYPDLMFOIBAK-UHFFFAOYSA-N	322.342	0.883	0	40	DCAB	
O=C(O)CN1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1	35126726	FRWFANDODKQYSK-UHFFFAOYSA-N	320.317	0.356	0	40	DCAB	
NC(=O)NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1	3351358	UJZTXJDHBSEQDX-UHFFFAOYSA-N	322.302	0.752	0	40	DCAB	
CCN(CC)CCNC(=O)C(=O)Nc1ccccc1C(=O)OC	2313258	MDIBHHZQWFKENC-UHFFFAOYSA-N	321.377	0.870	0	40	DCAB	
O=CN1CCN([C@@H]2CC(=O)N(c3ccc(F)c(F)c3)C2=O)CC1	20798817	STXPFFQWWFTSOE-CYBMUJFWSA-N	323.299	0.371	0	40	DCAB	
Cc1cccc(N[C@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1	8728422	QSRRHGKGBARSQO-SNVBAGLBSA-N	316.361	0.658	0	40	DCAB	
CCn1ccnc1Cn1nc(C2CCNCC2)n(CC)c1=O	65406238	ODMKBBGQNLQNFW-UHFFFAOYSA-N	304.398	0.796	0	40	DCAB	
CCCNC(=O)[C@H]1CCCN(C(=O)c2ccc(=O)n(C)c2)C1	14026367	YIJBPPGGBBBQBP-LBPRGKRZSA-N	305.378	0.764	0	40	DCAB	
CNC(=O)C1CCN(C(=O)NCc2cccnc2N(C)C)CC1	65614006	BXTLSYIDOOFMLC-UHFFFAOYSA-N	319.409	0.815	0	40	DCAB	
C[C@@H](C(=O)N1CCOCC1)N1CCN(Cc2cccn2C)CC1	93057640	CGLMFGVWBGHPBB-HNNXBMFYSA-N	320.437	0.390	0	40	DCAB	
CCN(C(=O)CN1CCCC[C@@H]1C(=O)N1CCOCC1)C1CC1	66892446	QONLPVIPCAZOGU-OAHLLOKOSA-N	323.437	0.711	0	40	DCAB	
O=C(NCC(=O)N1CCN(c2ncccn2)CC1)c1ccco1	8112752	BTJVCRRXCQAXDJ-UHFFFAOYSA-N	315.333	0.148	0	40	DCAB	
O=S(=O)(C[C@@H]1CCOC1)N1CC[C@H](Oc2cccnc2)C1	97015727	CICSSJDBJWKIKX-OCCSQVGLSA-N	312.391	0.901	0	40	DCAB	
CCn1cc(CN2CCCN(C(=O)c3cc[nH]n3)CC2)cn1	72279836	GUMIYJMILJLZNJ-UHFFFAOYSA-N	302.382	0.974	0	40	DCAB	
CC[C@@H]1CN(C(=O)COc2cc(C)on2)C[C@@H]1N1CCOCC1	84735867	KBBMECRWZCALCI-KGLIPLIRSA-N	323.393	0.931	0	40	DCAB	
Cc1ccccc1CN1CCC(NC(=O)[C@@H]2CNC(=O)N2)CC1	89689350	NYIUVQCUSXPJPE-HNNXBMFYSA-N	316.405	0.757	0	40	DCAB	
O=C(NCc1nnnn1CC1CC1)N1CCO[C@H](C2CC2)C1	547621271	LVMNDVKIEQQORA-LBPRGKRZSA-N	306.370	0.404	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H]1C(=O)Nc1nnc(C2CC2)s1	32784216	YXAFWBKVKAYRNA-QMMMGPOBSA-N	316.408	0.778	0	40	DCAB	
CCOC(=O)CN1C(=O)CS[C@@]12C(=O)Nc1ccccc12	32594593	GLYGGRQLEHJWRW-AWEZNQCLSA-N	306.343	0.930	0	40	DCAB	
C[C@@H](C(=O)NC[C@H]1CCCO1)S(=O)(=O)c1nccs1	49103242	AOCUYSTVWILKNN-DTWKUNHWSA-N	304.393	0.601	0	40	DCAB	
COc1ccc(O[C@H]2CCN(C(=O)Cn3cccn3)C2)nn1	225437254	HWKBMWBFQJGGDU-NSHDSACASA-N	303.322	0.362	0	40	DCAB	
CS(=O)(=O)c1ccc(C(=O)N2CCC(CC(N)=O)CC2)cc1	40542668	RQRRWFGFOLDSSH-UHFFFAOYSA-N	324.402	0.818	0	40	DCAB	
CC(=O)N1CCN(Cc2cccnc2)C[C@]2(CC(=O)N(C)C2)C1	96036042	AXALDMSTQJFYPJ-QGZVFWFLSA-N	316.405	0.594	0	40	DCAB	
CN1[C@H](Cn2cncn2)C[C@@H]2CN(C(=O)[C@@H]3CCOC3)CC[C@@H]21	96064395	ZSAOXDLSYMPEQR-KBXIAJHMSA-N	319.409	0.236	0	40	DCAB	
CCCCS(=O)(=O)N1CCn2cc(CN(C)C)nc2C1	96197177	ALIAWPHHLYYYQV-UHFFFAOYSA-N	300.428	0.890	0	40	DCAB	
CN1CCN(C[C@H]2OC[C@@H]3CCN(C(=O)N(C)C)C[C@H]23)CC1	96056269	KTVCUVUZKBAYTL-SOUVJXGZSA-N	310.442	0.252	0	40	DCAB	
CNC(=O)[C@H]1COC2(CN(C(=O)c3cc(C)oc3C)C2)CN1C	247965566	HPVAEGREOYLZKP-CYBMUJFWSA-N	321.377	0.168	0	40	DCAB	
CC(C)Cc1cc(C(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)n(C)n1	257216128	CTEYFDSXXRQZTI-HZPDHXFCSA-N	320.437	0.900	0	40	DCAB	
COCCCNS(=O)(=O)c1ccc2c(c1)O[C@@H](C)C(=O)N2	252496065	PENBOYYJYXUOLF-VIFPVBQESA-N	314.363	0.721	0	40	DCAB	
CCCC(=O)N1Cc2ccnn2[C@@H](C(=O)N2CCOCC2)C1	575402750	BKBLVKADVAZPCS-CYBMUJFWSA-N	306.366	0.425	0	40	DCAB	
CCn1cc2c(n1)[C@H](COC)CN(C(=O)Cc1ccn(C)n1)C2	585111026	SEJURZPSFYYIDY-ZDUSSCGKSA-N	317.393	0.951	0	40	DCAB	
COC(=O)Cc1nnn(CC(=O)Nc2ccc(Cl)cc2)n1	58283078	NRJZCMLTDIUYEB-UHFFFAOYSA-N	309.713	0.681	0	40	DCAB	
O=S(=O)(c1ccc(F)cc1)C1CN(S(=O)(=O)C2CC2)C1	96121870	OIVLDHYWOVEXNJ-UHFFFAOYSA-N	319.379	0.776	0	40	DCAB	
Cc1noc(C)c1CC(=O)N1CCC(N2C(=O)CNC2=O)CC1	585332037	CGPUIPSBGJJQFW-UHFFFAOYSA-N	320.349	0.377	0	40	DCAB	
CO[C@H]1O[C@@H]2COc3ccccc3O[C@@H]2[C@H](NC#N)[C@@H]1OC	5181781	UVUYLHDTRJMIOD-QTVXIADOSA-N	306.318	0.652	0	40	DCAB	
COC(=O)[C@@H]1Cc2nc[nH]c2[C@@H](c2c(CO)cnc(C)c2O)N1	13211777	SQQRDIAUTMZIQN-GXFFZTMASA-N	318.333	0.088	0	40	DCAB	
C[C@H](NC(=O)N1CCO[C@@H](C(N)=O)C1)c1cccc(F)c1F	165858727	XDAVBTXGKHMXFI-GZMMTYOYSA-N	313.304	0.922	0	40	DCAB	
CCCN(C(=O)c1n[nH]c(CC)c1C)[C@@H]1COC[C@@H](O)[C@H]1O	643550992	CMKYVKUCCOUBRZ-BZPMIXESSA-N	311.382	0.253	0	40	DCAB	
CC(=O)N1CCC(C(=O)N[C@@H]2CC[C@@H]3OCCO[C@H]3C2)CC1	252511079	ZTIODKNBKIEAJC-ILXRZTDVSA-N	310.394	0.698	0	40	DCAB	
NC(=O)CSc1nnc([C@@H]2COc3ccccc3O2)n1N	6054020	VFVHWLQRPBEYRL-VIFPVBQESA-N	307.335	0.082	0	40	DCAB	
COc1ccccc1N1CCN(C[C@@H]2CNC(=O)CO2)CC1	1888842720	BLIDGHFGABYODW-ZDUSSCGKSA-N	305.378	0.332	0	40	DCAB	
COc1cc(OC)[nH]c(=N[C@H]2CCN(C3CCOCC3)C2)n1	1889081531	YAXNQTAEZKFVOS-NSHDSACASA-N	308.382	0.581	0	40	DCAB	
COc1ccc(OC)c([C@@H](O)CNC(=O)c2ccc(O)nn2)c1	31342011	SESXPHNFHRAGQW-LBPRGKRZSA-N	319.317	0.663	0	40	DCAB	
Cc1nnc(SCC(=O)N2CCc3ccccc32)n(N)c1=O	4337893	BDNMEWVGYGLPHD-UHFFFAOYSA-N	317.374	0.342	0	40	DCAB	
Cc1nccnc1N1CCO[C@H](C(=O)N2CCSCC2)C1	2086883034	XAZQLZGKRNVXCQ-LBPRGKRZSA-N	308.407	0.566	0	40	DCAB	
CN(CC(=O)NC[C@@H]1Cc2ccccc2CO1)S(C)(=O)=O	225785748	IQVUOPWTTMYTTG-ZDUSSCGKSA-N	312.391	0.136	0	40	DCAB	
O=S(=O)(C1CC1)N1CCN(c2ccnc(C3CC3)n2)CC1	528116603	HZPQCDNIJORJBR-UHFFFAOYSA-N	308.407	0.968	0	40	DCAB	
COC(=O)c1ccccc1C(=O)N1CC[C@H](S(C)(=O)=O)C1	96369539	ACKGPXAGBGOMDC-JTQLQIEISA-N	311.359	0.732	0	40	DCAB	
Cc1nc([C@H]2CC[C@@H](O)[C@H](NC(=O)c3cncnc3)C2)n(C)n1	2332241520	CDZDZACSVMEOOZ-CYZMBNFOSA-N	316.365	0.341	0	40	DCAB	
CCC(Nc1cccc(C(=O)OC)c1)=C1C(=O)NC(=O)NC1=O	101087768	SCBZRNOTUUUQMI-UHFFFAOYSA-N	317.301	0.915	0	40	DCAB	
Cc1nn(CCO)c(C)c1CNCC1CCN(C[C@H](C)O)CC1	69370627	SWXVJSMDUVRTEP-ZDUSSCGKSA-N	324.469	0.675	0	40	DCAB	
NC(=O)[C@H]1CCN(C(=O)c2cccnc2OCC(F)(F)F)C1	41132638	DZBHCDGGAZGLLU-QMMMGPOBSA-N	317.267	0.970	0	40	DCAB	
Cn1ccc(C(=O)NCc2nncn2-c2ccccc2)cc1=O	42496630	BUDXAEDRMGFPQH-UHFFFAOYSA-N	309.329	0.896	0	40	DCAB	
C[C@@H]1CCCCN1C(=O)CN1CCN(c2cnccn2)CC1	42632941	ZUEOPFAWRAEZOR-CQSZACIVSA-N	303.410	1.000	0	40	DCAB	
Cn1ccs/c1=N\C(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O	105000146	QFFMDCWGXPXIAQ-VDCVJNMNSA-N	307.375	0.689	0	40	DCAB	
CCn1c(=O)c2sccc2n(CC(=O)NCCOC)c1=O	57478692	OYNQZPZRXRDZON-UHFFFAOYSA-N	311.363	0.007	0	40	DCAB	
CCN(CC)S(=O)(=O)N1Cc2ccccc2C[C@H]1C(N)=O	58281176	HWPRFESIGRBTBM-ZDUSSCGKSA-N	311.407	0.485	0	40	DCAB	
O=C(NC1CC1)[C@@H]1CCCN1S(=O)(=O)N1CCCCCC1	28325897	HMASRJKYQGCGKC-ZDUSSCGKSA-N	315.439	0.850	0	40	DCAB	
COc1ccc(C(=O)N2CCN([C@H]3CCC[C@H]3O)CC2)cn1	78789501	DKKCRAVFAZQSIE-UONOGXRCSA-N	305.378	0.761	0	40	DCAB	
CCC(=O)Nc1cccc(NC(=O)Cn2ccc(=O)[nH]c2=O)c1	29075646	AQAQCQLVFVXTGR-UHFFFAOYSA-N	316.317	0.524	0	40	DCAB	
C[C@H](NC(=O)[C@@H]1CCCCN1S(C)(=O)=O)[C@H]1CCCO1	48251273	DGUCYLHTKYVHCT-SDDRHHMPSA-N	304.412	0.484	0	40	DCAB	
CSc1ccc(CN(C)C(=O)Cn2ccc(=O)[nH]c2=O)cc1	12821328	YGTCMMJCSVOAIA-UHFFFAOYSA-N	319.386	0.917	0	40	DCAB	
O=C(COC(=O)Cn1cnc2ccccc21)NC[C@@H]1CCCO1	12970872	XVJGVGYUGLWVOI-LBPRGKRZSA-N	317.345	0.875	0	40	DCAB	
CS(=O)(=O)CCN1CCN(C[C@H](O)c2ccccc2)CC1	69819992	RHTKBAASSKNMIO-HNNXBMFYSA-N	312.435	0.382	0	40	DCAB	
Cn1ncc2c(N3CCOCC3)nc(N3CCOCC3)nc21	4375046	XWEVIHCGDOCMTA-UHFFFAOYSA-N	304.354	0.037	0	40	DCAB	
CC(C)c1nn(C)c(N(C)C)c1CN[C@H]1CCS(=O)(=O)C1	65478812	NMSSKDDHVKTEMI-NSHDSACASA-N	314.455	0.886	0	40	DCAB	
Cn1ccnc1CN1CCN(Cc2nnc(C3CC3)n2C)CC1	65610788	JPYXQHLCSCJMDQ-UHFFFAOYSA-N	315.425	0.744	0	40	DCAB	
C[C@H](NC(=O)NC1CCN(CC(N)=O)CC1)c1ccncc1	65611056	KLZHUVIDHJQTBK-NSHDSACASA-N	305.382	0.392	0	40	DCAB	
COc1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cn1	14228918	KLEJYAHJIMXTIW-UHFFFAOYSA-N	313.379	0.700	0	40	DCAB	
CN1CCC[C@]2(CCN(C(=O)Cc3nnc(N)s3)C2)C1=O	67649160	VKNITUCBAJFHCV-CYBMUJFWSA-N	309.395	0.134	0	40	DCAB	
CCN(CC)S(=O)(=O)CCNC(=O)N1C[C@H](C)O[C@H](C)C1	71883618	UUDXKIXUVMYNDX-TXEJJXNPSA-N	321.443	0.477	0	40	DCAB	
Cn1cc([C@H]2C[C@@H]2C(=O)N2CCN(c3cnccn3)CC2)cn1	71830467	NIFVYXCGGZAQRV-KGLIPLIRSA-N	312.377	0.662	0	40	DCAB	
COC(=O)c1ncn(CC(=O)NC[C@H]2Cc3ccccc3O2)n1	83897580	HKJVBVTYPRNJDQ-LLVKDONJSA-N	316.317	0.185	0	40	DCAB	
NC(=O)Cn1cc(C(=O)N2CCC[C@H](c3nccs3)C2)nn1	72298614	FGAVUPYGIAYXHA-VIFPVBQESA-N	320.378	0.240	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc(CN2CCn3ccnc3C2)o1	97201587	QJOCPSFOKQXHEH-UHFFFAOYSA-N	310.379	0.742	0	40	DCAB	
Cn1cc(N2CC[C@H](Nc3ccc4nccnc4n3)C2=O)cn1	95398344	UZSMMKRRWOEJHR-LBPRGKRZSA-N	309.333	0.976	0	40	DCAB	
Cc1ccc(C)c(CS(=O)(=O)[C@H]2CS(=O)(=O)C[C@H]2O)c1	95450349	FTDQCUACUOIMHX-OLZOCXBDSA-N	318.416	0.376	0	40	DCAB	
Cc1nc(CNC(=O)CN(C)c2ncnc3[nH]cnc23)cs1	95954298	QDRKNQZKFLCWMI-UHFFFAOYSA-N	317.378	0.870	0	40	DCAB	
O=C([C@@H]1COCC(=O)N1Cc1ccccc1)N1CCOCC1	89834784	VNKVSVISIMWIRI-AWEZNQCLSA-N	304.346	0.273	0	40	DCAB	
COC(=O)C[C@H]1C(=O)NCCN1Cn1cnc2ccccc21	39916261	KURVMRMYYKEHAW-ZDUSSCGKSA-N	302.334	0.357	0	40	DCAB	
Cc1c[nH]cc1C(=O)N1CCCC[C@@H]1CNS(N)(=O)=O	566094005	RLVDXLMITQIWDK-SNVBAGLBSA-N	300.384	0.111	0	40	DCAB	
COCC1(O)CN(C(=O)CC2(N3CCOCC3)CCCC2)C1	333599086	CLDQNHPQALXCPN-UHFFFAOYSA-N	312.410	0.241	0	40	DCAB	
CO[C@H]1CO[C@@]2(CCCN(S(=O)(=O)c3cn(C)cn3)C2)C1	96107184	MYGONOIEPQSCLY-YPMHNXCESA-N	315.395	0.379	0	40	DCAB	
COc1ccc(CN2C(=O)N[C@@H](CCC(=O)O)C2=O)cc1OC	96113681	QNPOWNQAVNTBFP-JTQLQIEISA-N	322.317	0.989	0	40	DCAB	biogenic
Cn1cc(CN2CCn3c(nn(C)c3=O)C2)c(-c2ccccc2)n1	97034006	XAENDKPBQHORLH-UHFFFAOYSA-N	324.388	0.998	0	40	DCAB	
O=C1CCCN1C[C@@H]1CN(C(=O)NC2CC2)Cc2nccn2C1	96188481	ACFRPUDOIRMCOK-GFCCVEGCSA-N	317.393	0.809	0	40	DCAB	
COC[C@@H]1c2nnn(C)c2CCN1C(=O)Cc1ccccn1	96045261	MQLUNOANLAFJLA-CYBMUJFWSA-N	301.350	0.525	0	40	DCAB	
CN(CC(=O)N1CCC[C@@H](C(=O)O)C1)C(=O)[C@H]1CCCOC1	262210632	PSQJVBJTPXWIBV-NEPJUHHUSA-N	312.366	0.195	0	40	DCAB	
Cn1cnc2c1C[C@@H](CO)N(C(=O)COc1ccc(F)cc1)C2	585095006	ZAXVZCLSOUCACN-LBPRGKRZSA-N	319.336	0.884	0	40	DCAB	
CCCNC(=O)NC(=O)Cn1c(-c2ccccc2)noc1=O	58294822	XBHSXXJNWSMIGT-UHFFFAOYSA-N	304.306	0.739	0	40	DCAB	
O=C(NCc1ccco1)N1CCN(C[C@H]2COCCO2)CC1	69971629	ZPSWCXHFSIAABX-AWEZNQCLSA-N	309.366	0.522	0	40	DCAB	
NC(=O)c1ccc(N2CCn3c(nnc3-c3ccccc3)C2)nn1	75055795	QMXSIJKWPNNYMB-UHFFFAOYSA-N	321.344	0.854	0	40	DCAB	
Cc1n[nH]c([C@H]2CN(CC(=O)N(C)Cc3ccco3)CCO2)n1	76048870	CVAVZYQBVKJUIO-CYBMUJFWSA-N	319.365	0.738	0	40	DCAB	
C[C@@H](NC[C@@H]1CCCS1(=O)=O)c1ccc(-n2cnnn2)cc1	90466442	YPUGAJXNCXJVRY-RISCZKNCSA-N	321.406	0.890	0	40	DCAB	
O=S(=O)(c1cccc2nsnc12)N1CC(n2nccn2)C1	888107213	YYLRWPMHFPVSFH-UHFFFAOYSA-N	322.375	0.528	0	40	DCAB	
CNS(=O)(=O)c1ccc(NCCCOC)c(C(=O)O)c1	13276961	SFPUPIADKUASIU-UHFFFAOYSA-N	302.352	0.741	0	40	DCAB	
CCNC(=O)[C@@H]1CC(=O)Nc2nc(N3CCCCC3)[nH]c(=O)c21	19818993	POLNBRUDUUMIQD-SECBINFHSA-N	319.365	0.322	0	40	DCAB	
CC(C)Cn1c(N)c(I)c(=O)[nH]c1=O	167731169	FCFCXOXLKNWDON-UHFFFAOYSA-N	309.107	0.379	0	40	DCAB	
CN1CCN(C(=O)N[C@@H]2CC(=O)N(c3ccccc3)C2)CC1	5122992	GICOCKJNQHAYIQ-CYBMUJFWSA-N	302.378	0.749	0	40	DCAB	
CN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)Cn1ccc2ccccc21	643586222	KORAYRDXAOKUDL-UNEWFSDZSA-N	318.373	0.468	0	40	DCAB	
O=C(NC1CC1)[C@@H]1CN(c2nccc(C(F)(F)F)n2)CCO1	1889065423	RZVMBTPZZIBBEY-VIFPVBQESA-N	316.283	0.979	0	40	DCAB	
Cc1cc(CN(C)S(=O)(=O)N2CCC[C@H](C(=O)O)C2)no1	37656893	UUIILUIHPPUWLE-JTQLQIEISA-N	317.367	0.456	0	40	DCAB	
CO[C@]1(C(=O)O)CCN(S(=O)(=O)c2ccc(C)s2)C1	530152020	VNBNWGMOWLOLAG-LLVKDONJSA-N	305.377	0.921	0	40	DCAB	
CS(=O)(=O)NC1CC2(CCN(C(=O)c3csnn3)C2)C1	1565553141	LOTOCUWSPGQPQX-UHFFFAOYSA-N	316.408	0.082	0	40	DCAB	
O=C(NC1CCC1)[C@@H]1C[C@]12CCN(C(=O)[C@@H]1[C@H]3COC[C@H]31)C2	1565543378	HDVOOGIXBZKGGA-TVRNETQVSA-N	304.390	0.786	0	40	DCAB	
COC(=O)C[C@H](C[P@](=O)(O)CN1CCCC1=O)C(=O)OC	4577695	ISOPTCCWWMIMMZ-SECBINFHSA-N	321.266	0.189	0	40	DCAB	
O=C([C@@H]1CN(c2ccn3nccc3n2)CCO1)N1CCCC1	2086861189	RIVDQYJTNXCKSK-LBPRGKRZSA-N	301.350	0.557	0	40	DCAB	
Cc1cc2c(N3CC(C(=O)N4CCOCC4)C3)nccn2n1	2298194310	MHYZLBOILMJGAS-UHFFFAOYSA-N	301.350	0.333	0	40	DCAB	
CC(=O)N1CCN(C(=O)NC[C@@H]2COc3ccccc3O2)CC1	30981616	ODEDXXWNRYQCJK-CYBMUJFWSA-N	319.361	0.700	0	40	DCAB	
NC(=O)C1CCN(C(=O)[C@H]2Cc3ccccc3C(=O)O2)CC1	40460938	QNWCYJSEJPRDTO-CYBMUJFWSA-N	302.330	0.492	0	40	DCAB	
CS(=O)(=O)N1[C@@H]2CC[C@@H]1Cn1c(nc3ccccc3c1=O)C2	100119116	ZXIZPZUZQKQLBQ-GHMZBOCLSA-N	319.386	0.745	0	40	DCAB	
C[C@H](O)CN1CCN([C@H](C)C(=O)Nc2nccs2)C[C@@H]1C	106840916	PQWCOEWILVCBTJ-SDDRHHMPSA-N	312.439	0.857	0	40	DCAB	
CC(C)(C)OC(=O)NC[C@H]1CCCCN1CC(=O)NC(N)=O	58191598	SBYQWXAUSKUDJL-SNVBAGLBSA-N	314.386	0.561	0	40	DCAB	
NC(=O)[C@@H]1C[C@H](O)CN1c1ncnc2sc3c(c12)CCC3	12850475	WGORHNVUNUUFRW-CBAPKCEASA-N	304.375	0.605	0	40	DCAB	
CN(CC(=O)Nc1ccc(Cl)cc1)CC(=O)N1CCNC1=O	13039195	PUOQQQFHGPWTKW-UHFFFAOYSA-N	324.768	0.762	0	40	DCAB	
Cn1c(=O)c2ccccc2n(CC(=O)NCc2ccco2)c1=O	5000051	BNYOEOCHYIINQL-UHFFFAOYSA-N	313.313	0.610	0	40	DCAB	
O=C(N[C@@H]1CCc2nccn2C1)c1cccc(-n2cnnn2)c1	65463271	LJIGJZPKESCZAM-GFCCVEGCSA-N	309.333	0.604	0	40	DCAB	
CS(=O)(=O)NCCC(=O)Nc1ccn(Cc2ccccc2)n1	65591095	NCXUYEFGVAPNKN-UHFFFAOYSA-N	322.390	0.809	0	40	DCAB	
CC(C)Cn1nc(C(=O)OCC(N)=O)c2ccccc2c1=O	7245783	MHPLDQMLSRJJPJ-UHFFFAOYSA-N	303.318	0.695	0	40	DCAB	
Cn1ncc2c(=O)c(C(=O)NCc3cn4ccccc4n3)c[nH]c21	96004524	IXDYSDDSBPOSND-UHFFFAOYSA-N	322.328	0.839	0	40	DCAB	
CC[C@H](C)[C@H](NC(=O)CSc1nnc(N)s1)C(=O)OC	8066755	USOHNYXZPMRDRX-XPUUQOCRSA-N	318.424	0.916	0	40	DCAB	
C[C@H](NC(=O)C(=O)NCCN1CCOCC1)c1ccccc1	19805129	AVGACXXGDIDLMM-ZDUSSCGKSA-N	305.378	0.312	0	40	DCAB	
CCOC[C@@H](O)CN1CCN(C(=O)c2cnc(C)s2)CC1	71881972	UGOFFROWNZWTHT-LBPRGKRZSA-N	313.423	0.607	0	40	DCAB	
Cc1nnc2ccc(N3CCN([C@@H]4C[C@@H](C)OC4=O)CC3)nn12	71863793	OLEQIGRMHQVMRX-ZYHUDNBSSA-N	316.365	0.259	0	40	DCAB	
O=C(CS(=O)(=O)C1CCCC1)N[C@@H]1CCc2nccn2C1	72278632	MYFGNCCLOLHDGQ-LLVKDONJSA-N	311.407	0.672	0	40	DCAB	
O=c1[nH]nc(CN2c3cccc4cccc(c34)S2(=O)=O)[nH]1	97114184	MFOGXWSYMRTIPD-UHFFFAOYSA-N	302.315	0.960	0	40	DCAB	
O=C(N[C@H]1CC(=O)N(C2CC2)C1)N1CC[C@@](O)(C(F)(F)F)C1	79051806	ZBFNZIZHNYIKQY-UFBFGSQYSA-N	321.299	0.458	0	40	DCAB	
Cn1c(=O)cc(C(=O)N[C@H]2CCS(=O)(=O)C2)c2ccccc21	74715063	UQDAVXLTADOOSY-JTQLQIEISA-N	320.370	0.455	0	40	DCAB	
C=CC(=O)Nc1ccc(C(=O)NC[C@@H]2CCS(=O)(=O)C2)cc1	1540748413	XVTPOLSPNWQOPG-NSHDSACASA-N	322.386	0.976	0	40	DCAB	
C1CO[C@@H](CNc2nc(N3CCOCC3)c3n[nH]nc3n2)C1	70637487	IWBDVIZJLMQOIJ-SECBINFHSA-N	305.342	0.175	0	40	DCAB	
Cc1nccc(CN2CCO[C@@](C)(C(=O)N3CCOCC3)C2)n1	72379741	FOGOMEBPXAPXLM-MRXNPFEDSA-N	320.393	0.235	0	40	DCAB	
O=C(Nn1ccc2c(cnc3ccnn32)c1=O)c1cccnc1	40387624	FVRKYHVYTLYLMX-UHFFFAOYSA-N	306.285	0.823	0	40	DCAB	
C[C@@H]1CNC[C@H]1C(=O)N[C@H]1CCCN(CC(F)(F)F)C1=O	333810965	JIBRJIVAQSDGQB-BBBLOLIVSA-N	307.316	0.511	0	40	DCAB	
Cc1nn(C)c(C)c1CNC(=O)COc1cn(C)c(C)cc1=O	95474109	QBQPEWBRSJGMRJ-UHFFFAOYSA-N	318.377	0.739	0	40	DCAB	
Cc1nc2c(c(N(C)C)n1)CCN(C(=O)[C@@H]1CCOC1)CC2	96083805	WJKQCEHRTXBXQR-GFCCVEGCSA-N	304.394	0.815	0	40	DCAB	
CC(=O)N1Cc2ccnn2C[C@H](C(=O)NCc2cccnc2)C1	96188878	ADBDUBSIWKWREW-CQSZACIVSA-N	313.361	0.573	0	40	DCAB	
CN1C[C@@H](NS(=O)(=O)c2cc(F)c(F)c(F)c2)CC1=O	96427878	XZFYFLFXRGGMOH-LURJTMIESA-N	308.281	0.613	0	40	DCAB	
COC[C@@H]1CC[C@H]2[C@H](CCN2S(=O)(=O)c2cn(C)cn2)O1	96186030	VYHWNQFXYVRCCI-SRVKXCTJSA-N	315.395	0.377	0	40	DCAB	
C1CO[C@@H](CN2CCO[C@H]3CN(CC4CCOCC4)C[C@H]32)C1	96054351	MFQOTAOBRCQAAJ-ZACQAIPSSA-N	310.438	0.977	0	40	DCAB	
CC(C)C(=O)N1CCN(CCc2ccccc2)[C@H](C(N)=O)C1	257206338	BCXJQVMXEXKUIG-HNNXBMFYSA-N	303.406	0.883	0	40	DCAB	
O=C(CN1CCCC1)N1CCO[C@@H](CCc2cc(O)ncn2)C1	257314979	UZKBSXDJTFNSKB-AWEZNQCLSA-N	320.393	0.438	0	40	DCAB	
Cc1cc(C[C@@H]2COCCN(C(=O)c3cn(C)cn3)C2)ncn1	257281589	OQAHDOSRCXTSDC-ZDUSSCGKSA-N	315.377	0.850	0	40	DCAB	
Cn1cccc1C(=O)N1CCOC[C@H](Cc2cc(O)ncn2)C1	257333590	YCEWUVLCSWPISG-GFCCVEGCSA-N	316.361	0.852	0	40	DCAB	
CC(C)c1nnc(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@H]32)s1	575421079	GKVOXGDSCWBOGI-RNFRBKRXSA-N	318.449	0.522	0	40	DCAB	
COCCNC(=O)[C@H]1CN(C(=O)CC(C)C)Cc2ccnn21	575402715	BDQOWFMCCMTEEN-CYBMUJFWSA-N	308.382	0.575	0	40	DCAB	
CC[C@@H](C)[C@H](NC(=O)CN1CCC(CO)CC1)C(=O)OC	46090695	YUNLGXRGEXROSA-RISCZKNCSA-N	300.399	0.395	0	40	DCAB	
O=C(OCc1cccc2c1OCCO2)[C@H]1CCS(=O)(=O)C1	67900462	MFZHILQLYSDZGP-NSHDSACASA-N	312.343	0.936	0	40	DCAB	
COC(=O)[C@](C)(COc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1	69844203	NTJIKERYFQYLMJ-LRDDRELGSA-N	320.345	0.392	0	40	DCAB	
CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1CCC(=O)N1CCOCC1	71880581	LAJLSZKREBSRQK-JKSUJKDBSA-N	323.437	0.711	0	40	DCAB	
CCCc1nc2n(n1)[C@@H](C(=O)NC[C@H]1CCCO1)CC(=O)N2	17031545	PZHDPHKXSOIBLB-NXEZZACHSA-N	307.354	0.409	0	40	DCAB	
COC[C@]12CCCO[C@@H]1CCN(C(=O)CCS(C)(=O)=O)C2	1142529142	HRLSBEDKRBHOEN-TZMCWYRMSA-N	319.423	0.465	0	40	DCAB	
COCCNC(=O)[C@H]1CCc2c(C(=O)N3CCCC3)ncn2C1	2055718019	VYQGCTNSKVGXNT-LBPRGKRZSA-N	320.393	0.444	0	40	DCAB	
COCCNC(=O)[C@H]1CCc2c(C(=O)NCC3CC3)ncn2C1	2055714808	SGPPJAOZVGTWHU-LBPRGKRZSA-N	320.393	0.348	0	40	DCAB	
CCN1C[C@@H](C(=O)NCCOc2ccc3c(c2)OCO3)CC1=O	40541403	DWBUUCZSFIDZIG-NSHDSACASA-N	320.345	0.779	0	40	DCAB	
COC(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1	224285	CLJUEVNSLNMASA-UHFFFAOYSA-N	302.352	0.865	0	40	DCAB	
CN1CCCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	3313605	JRYNBPXPGWMQBB-UHFFFAOYSA-N	312.391	0.784	0	40	DCAB	
CC1(C)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O	4516695	LLMNMWAOFNYNEY-UHFFFAOYSA-N	319.317	0.727	0	40	DCAB	
Cc1cc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)no1	4783776	KESHGUGZSWYJSI-UHFFFAOYSA-N	322.346	0.974	0	40	DCAB	
COc1ccc([C@H]2NC(=O)NC3=C2C(=O)N(C)C3)cc1OC	4854761	LXZIUKBDDPDSDE-CYBMUJFWSA-N	303.318	0.784	0	40	DCAB	biogenic
CC(=O)N[C@H]1C(=O)N(CCN2CCOCC2)c2ccc(C)cc21	5426553	KXPLUTCHIGLLEB-MRXNPFEDSA-N	317.389	0.851	0	40	DCAB	
CS(=O)(=O)Nc1nc(CC(=O)NC[C@@H]2CCCO2)cs1	12324118	DSJWXPZSYQYMHL-VIFPVBQESA-N	319.408	0.352	0	40	DCAB	
CCOCCNS(=O)(=O)c1ccc([C@H]2CNC(=O)C2)cc1	20169137	ZORPPEHICDPRPL-GFCCVEGCSA-N	312.391	0.605	0	40	DCAB	
O=C(NCCN1CCOCC1)c1nc(-c2ccc(F)cc2)no1	20713813	FCWAGQXZYVTJHR-UHFFFAOYSA-N	320.324	0.938	0	40	DCAB	
CCS(=O)(=O)NCc1ccc(S(=O)(=O)N(C)C)cc1	20768757	JIAFSLFSCOZXQK-UHFFFAOYSA-N	306.409	0.376	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)CCNC(=O)C2CCC2)C[C@H](C)O1	29188682	OWKYPKZEPFPEQD-QWRGUYRKSA-N	304.412	0.342	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H](C(=O)NC2(C(=O)O)CCCC2)C1	37419457	AQZMNDMRTOVWPH-JTQLQIEISA-N	318.395	0.172	0	40	DCAB	
CC1(C)O[C@H]2OC(CO)(CO)[C@H](OCc3ccccc3)[C@H]2O1	38243064	QVXXTLFHRGMIHD-MCIONIFRSA-N	310.346	0.803	0	40	DCAB	
CS(=O)(=O)Cc1ccc(C(=O)N[C@H]2CCCCNC2=O)cc1	40521331	WUTDTMSRXNGJTB-ZDUSSCGKSA-N	324.402	0.630	0	40	DCAB	
CCN1CCC[C@@H]1CNC(=O)C1CCN(S(C)(=O)=O)CC1	44894749	DLYDREVYWJYGTP-CYBMUJFWSA-N	317.455	0.259	0	40	DCAB	
Cc1nn(C)c2ncc(NC(=O)CN(C)S(C)(=O)=O)cc12	46190230	TZFPKRHZNVKEHL-UHFFFAOYSA-N	311.367	0.107	0	40	DCAB	
CC[C@@H](CNC(=O)Cn1cnnn1)N1CCc2ccccc2C1	46246599	YPWLPXWDRUQHHO-HNNXBMFYSA-N	314.393	0.626	0	40	DCAB	
Cc1cc(C)n2nc(CC(=O)N3C[C@H](C)O[C@H](C)C3)nc2n1	46894676	ZIXOTNFUCTZTDK-TXEJJXNPSA-N	303.366	0.919	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)N[C@H]1CCOc2ccccc21	47595149	MIPLVTJPPIPAER-JQWIXIFHSA-N	310.375	0.997	0	40	DCAB	
CC(=O)N1CCN(CC(=O)N2CCc3sccc3C2)CC1	54845136	ULWCRVMAZFSMPY-UHFFFAOYSA-N	307.419	0.797	0	40	DCAB	
CNC(=O)NC(=O)[C@H](C)N1CCN(c2cccc(OC)c2)CC1	57958571	HSSNNHAUFCUCJV-LBPRGKRZSA-N	320.393	0.661	0	40	DCAB	
Cc1cc(C(=O)NC2CCN(C(=O)[C@@H]3CCCO3)CC2)on1	58173076	QNNHJFYSTYVWBW-LBPRGKRZSA-N	307.350	0.883	0	40	DCAB	
C[C@@H](NC(=O)COc1ccc(F)cc1)C(=O)N1CCOCC1	58401426	WQJIRQDKEXVGQO-LLVKDONJSA-N	310.325	0.568	0	40	DCAB	
O=C(NC[C@@H]1CCN(CCN2CCOCC2)C1)Nc1cn[nH]c1	65449577	URVUNCVJNLKYFR-ZDUSSCGKSA-N	322.413	0.185	0	40	DCAB	
Cc1nn(CN2CCO[C@H](C(N)=O)C2)c(C)c1Br	68617450	ALYVRDWELUYJRG-VIFPVBQESA-N	317.187	0.406	0	40	DCAB	
Cn1cc([C@@H]2CCCN2C(=O)CN2C(=O)NC(C)(C)C2=O)cn1	71796984	KXCGQOIKIMIJBG-NSHDSACASA-N	319.365	0.414	0	40	DCAB	
CN1C(=O)CO[C@H](C(=O)N2CCOCC2)[C@H]1c1cccc(F)c1	72241698	LZZIJJSRWFKBKG-CABCVRRESA-N	322.336	0.583	0	40	DCAB	
CN(CC(=O)N1CCC[C@@H]1Cn1cccn1)c1cnccn1	72280003	CZBCRPLHMIRFBV-CYBMUJFWSA-N	300.366	0.801	0	40	DCAB	
CCOC(=O)C(=O)N(Cc1n[nH]c(=O)[nH]1)c1ccc(Cl)cc1	72406280	JHKKWCMQSSHUEJ-UHFFFAOYSA-N	324.724	0.848	0	40	DCAB	
Cc1cnn(CCC(=O)N2CCN(c3cnn(C)c3)CC2)c1	74392834	KNPCVCBEJKRMAU-UHFFFAOYSA-N	302.382	0.664	0	40	DCAB	
C[C@H]1C[C@@H](C)CN(C(=O)CN(C)C2CCS(=O)(=O)CC2)C1	79470050	KJNSYVNGJSSWOS-BETUJISGSA-N	316.467	1.000	0	40	DCAB	
Cn1c(CNC(=O)c2ccc3nnnn3c2)nc2ccccc21	79496616	SIROJCHBBZMRDJ-UHFFFAOYSA-N	307.317	0.941	0	40	DCAB	
C[C@@H]1CN(C(=O)[C@@H]2COCC(=O)N2Cc2ccccc2)CCO1	89939477	PNJAUTFSRKFQOJ-HIFRSBDPSA-N	318.373	0.661	0	40	DCAB	
CN(C)C(=O)N1CCN(Cc2ccco2)C[C@@]2(CNC(=O)C2)C1	96035962	VEOXXDVNLOZKHL-MRXNPFEDSA-N	320.393	0.585	0	40	DCAB	
Cn1cc(CN2C[C@H]3OC[C@H](C(=O)N4CCCCO4)[C@H]3C2)cn1	96220335	NTAYTQNEXPHMTN-QLFBSQMISA-N	320.393	0.421	0	40	DCAB	
CC(C)NC(=O)N1C[C@H]2O[C@H](C[C@H]2C(=O)N2CCOCC2)C1	96253256	ZCARWQHAWNVSOE-JHJVBQTASA-N	311.382	0.053	0	40	DCAB	
CNC(=O)NCC(=O)N1CCN([C@@H](C)c2cccc(F)c2)CC1	96492204	VRBLONJDIGDRTI-LBPRGKRZSA-N	322.384	0.960	0	40	DCAB	
O=C(O)Cn1nc2cc(-c3nc(C4CC4)no3)ccn2c1=O	96530643	LXGFLXNTKMTJBF-UHFFFAOYSA-N	301.262	0.508	0	40	DCAB	
CCN(CC)c1ccc(NC(=O)C[C@@H]2NC(=O)NC2=O)cn1	97915057	RJSMPPZPZXZTRV-JTQLQIEISA-N	305.338	0.464	0	40	DCAB	
COc1cc(C(=O)NCc2nnc3c(OC)nccn23)ccn1	244969091	GXSQEFWUIAMCRW-UHFFFAOYSA-N	314.305	0.467	0	40	DCAB	
CNC(=O)[C@]1(C)CN(C(=O)CCOc2ccccc2F)CCO1	257266276	MCGZIUXQEQSXRC-INIZCTEOSA-N	324.352	0.958	0	40	DCAB	
NCC(=O)N1CCC[C@@H](c2cncc(Nc3cnccn3)n2)C1	257279142	OFECIFZSTWOVBT-LLVKDONJSA-N	313.365	0.675	0	40	DCAB	
O=C([C@H]1CCCCN1C(=O)[C@@H]1CCCO1)N1C[C@@H]2CNC[C@@H]2C1	390833369	GQXFHDKWIPVCIE-BARDWOONSA-N	321.421	0.224	0	40	DCAB	
CCC[C@@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)OC	390833864	OESPBUWOXCBLJQ-LLVKDONJSA-N	314.363	0.406	0	40	DCAB	
COC[C@H](C)NC(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	408615655	BUIMXUGCYSTFBR-LBPRGKRZSA-N	314.407	0.912	0	40	DCAB	
COCC(=O)NC[C@H](NC(=O)COC)[C@@H](C)c1ccccc1	564472927	QLMCMWGYMFOIPC-JSGCOSHPSA-N	308.378	0.684	0	40	DCAB	
Cc1ncc2c(n1)CC[C@H](NC[C@H](O)COC1CCOCC1)C2	564844129	FSQJJWXNGFGWHE-GJZGRUSLSA-N	321.421	0.788	0	40	DCAB	
CS(=O)(=O)NCC[C@@H]1CN(Cc2ccco2)Cc2ccnn21	585112773	WFAKTBDBMONBJV-CYBMUJFWSA-N	324.406	0.972	0	40	DCAB	
Cc1ccc(OC[C@@]2(O)COCCN(CCC(N)=O)C2)cc1	585268985	GNTCWDUJTHCVDL-INIZCTEOSA-N	308.378	0.313	0	40	DCAB	
O=C(O)CN1CCCC[C@@H](NC(=O)C2(CF)CCC2)C1=O	1550344843	WTZRJINHZZKHEU-SNVBAGLBSA-N	300.330	0.708	0	40	DCAB	
O[C@H]1CN(c2ncnc3[nH]cnc23)C[C@@H]1N1CCC(F)(F)CC1	2037843322	BBQFCQWBOBEZFW-UWVGGRQHSA-N	324.335	0.634	0	40	DCAB	
CC(=O)N1CCN(C(=O)c2cc3c(C)nn(C)c3nc2C)CC1	29737350	DGDXSABVEZAWGC-UHFFFAOYSA-N	315.377	0.889	0	40	DCAB	
COc1cc2c(cc1O)CCN(C[C@@H](O)CNCCO)[C@@H]2C	1837058	ORRQVCLFTXFXAG-YPMHNXCESA-N	310.394	0.263	0	40	DCAB	biogenic
COCCN(CCOC)C(=O)c1ccc(CNC(N)=O)cc1	20900104	VCHQFJZGHSZUNG-UHFFFAOYSA-N	309.366	0.590	0	40	DCAB	
O=C(CN1CCN(CCO)CC1)Nc1nc2c(s1)CCC2	69772178	NNNJFDHHAJXPTG-UHFFFAOYSA-N	310.423	0.180	0	40	DCAB	
C[C@H]1C[C@@H]1C(=O)N1CCC2(CC1)CC(NS(C)(=O)=O)C2	108529262	UIWFZNXQZCTLGR-JQWIXIFHSA-N	300.424	0.963	0	40	DCAB	
C[C@@H](C(=O)NC1CCCCC1)N1CCN(CC(=O)N(C)C)CC1	23289383	AXRQBILHHYCTNK-AWEZNQCLSA-N	324.469	0.530	0	40	DCAB	
O=C(NC[C@H](C(=O)O)c1ccccc1)[C@H]1CCS(=O)(=O)C1	61608954	MIHJIFGXCSIJIC-RYUDHWBXSA-N	311.359	0.406	0	40	DCAB	
CC(C)(O)CN1CCN(C(=O)c2ccc3[nH]nnc3c2)CC1	106401030	IQDBNXQZXQUQNF-UHFFFAOYSA-N	303.366	0.487	0	40	DCAB	
C[C@H](CN1CCOCC1)Nc1cc(N2CCC[C@H]2CO)ncn1	106905916	KTKPXCQEOHSRHC-KGLIPLIRSA-N	321.425	0.570	0	40	DCAB	
COCC12[C@@H]3[C@@H]4C([C@H]5[C@@H]([C@@H]34)[C@H]51)n1c(=O)n(-c3ccccc3)c(=O)n12	104283282	TXKPJHYIMZUSAU-LTBRLOTBSA-N	323.352	0.449	0	40	DCAB	
CCS(=O)(=O)N1CC[C@@]2(C[C@@H](Nc3ncccn3)CO2)C1	107226409	ODBJUUQISKZSRF-DGCLKSJQSA-N	312.395	0.472	0	40	DCAB	
O=C(NCc1cccc(Cn2ccnc2)c1)[C@@H]1COCCO1	24753117	MDSDNZQXHIGJLT-HNNXBMFYSA-N	301.346	0.963	0	40	DCAB	
Cc1ccc(N2C[C@@H](C(=O)N[C@H]3CCCNC3=O)CC2=O)cc1	58280201	KTIUTCYNRIXJQZ-JSGCOSHPSA-N	315.373	0.743	0	40	DCAB	
CCc1ccc(O)c(C(=O)NCCCN(C)S(C)(=O)=O)c1	58390514	UIADTZYLUYHJDU-UHFFFAOYSA-N	314.407	0.966	0	40	DCAB	
COCCn1cc(NC(=O)NC[C@H]2CCS(=O)(=O)C2)cn1	45674122	OXYZSFXTWQIZKN-SNVBAGLBSA-N	316.383	0.086	0	40	DCAB	
CN(C)C[C@H]1CN(CC(=O)N(C)Cc2ccsc2)CCO1	69972435	PYDBPZGNEGOHLO-AWEZNQCLSA-N	311.451	0.969	0	40	DCAB	
O=C1CN(C(=O)CN2CCC[C@H]2c2cccc(F)c2)CCN1	65520130	VZUONVOHXJTNGO-AWEZNQCLSA-N	305.353	0.921	0	40	DCAB	
OCCN1CCN(C[C@H](O)COCc2cccs2)CC1	68049558	IYVZFHXJIZYWIL-ZDUSSCGKSA-N	300.424	0.236	0	40	DCAB	
COCCOc1ccc(NC(=O)NCc2cncnc2N)cn1	83911848	LHDXJPJOZCDXLQ-UHFFFAOYSA-N	318.337	0.801	0	40	DCAB	
CN(C)[C@H](CNC(=O)NCC[C@H]1CCCO1)c1cnn(C)c1	72287686	GDFQDTNYPJDSRN-ZIAGYGMSSA-N	309.414	0.891	0	40	DCAB	
CN1CC(=O)N(c2cccc(S(=O)(=O)NC3CC3)c2)C1=O	516906275	YVEMYBIEYIXJNZ-UHFFFAOYSA-N	309.347	0.526	0	40	DCAB	
NCC12CCC(CC1)CN2S(=O)(=O)c1cccc(C(N)=O)c1	521643735	MOTNJZXPJQLBHX-UHFFFAOYSA-N	323.418	0.678	0	40	DCAB	
C[C@]1(C(N)=O)CN(S(=O)(=O)c2ccc(F)cc2)CCO1	72379500	QWYBQOTXDAINJX-GFCCVEGCSA-N	302.327	0.091	0	40	DCAB	
CN(C)C(=O)c1cccc(C[C@H]2COCCN(CCO)C2)n1	72381115	MIPOWLALCFUJHY-CYBMUJFWSA-N	307.394	0.267	0	40	DCAB	
NCC(=O)N1CCC[C@H](c2cncc(Nc3ncccn3)n2)C1	72360873	WVFDCMRDQWVAAU-NSHDSACASA-N	313.365	0.675	0	40	DCAB	
CO[C@@H]1C[C@@H](c2nncn2C)N(CC(=O)NCC2CCC2)C1	568423851	LJBNWJGMLUPGJO-OLZOCXBDSA-N	307.398	0.493	0	40	DCAB	
CN(C)CCNC(=O)[C@@H](c1ccccc1)N(C)S(C)(=O)=O	225489095	ROBXOWVAJHTZHX-CYBMUJFWSA-N	313.423	0.297	0	40	DCAB	
Cn1cc(N2C(=O)C[C@@H]3[C@@H]2CCN3C(=O)c2ccccn2)cn1	96055753	FADPRUJUGSYFGA-UONOGXRCSA-N	311.345	0.835	0	40	DCAB	
CCOC[C@@H]1CN(C(=O)c2ccncn2)Cc2cnn(C)c21	96198253	LYNCVWVLOYTXAX-LBPRGKRZSA-N	301.350	0.986	0	40	DCAB	
Cc1c[nH]c([C@@H]2CCCN2C(=O)Cn2nc(C)ccc2=O)n1	257304446	SLQYENWQVXMWQT-LBPRGKRZSA-N	301.350	0.947	0	40	DCAB	
CNC(=O)c1cccc([C@H]2CNCCN2Cc2cncnc2)c1	257242613	IDHYXAUNYAYICB-MRXNPFEDSA-N	311.389	0.983	0	40	DCAB	
C[C@@H]1CCC[C@]2(C1)[C@@H](C(N)=S)C(=O)NC(=S)[C@H]2C(N)=O	253433670	DQBLGFLXWDJZAA-DDBMDHPHSA-N	313.448	0.644	0	40	DCAB	
CN(C[C@@]1(O)CCN(c2cnccn2)C1)C(=O)c1cscn1	257206017	BBNHIVPSUPOKNQ-AWEZNQCLSA-N	319.390	0.647	0	40	DCAB	
CC(C)N1CCN(C(=O)c2cccc(N(C)C)c2)C[C@@H]1C(N)=O	257256453	KLOIGMRERMQYNA-OAHLLOKOSA-N	318.421	0.773	0	40	DCAB	
O=C(O)c1cnc(N[C@@H]2CCCN(CCO)C2=O)c(Cl)c1	647452618	FADLGAVHJRUBIN-SNVBAGLBSA-N	313.741	0.828	0	40	DCAB	
CC(=O)N1CCC(C2CCN([C@@H]3CC(=O)NC3=O)CC2)CC1	96900172	FSFYQQLRTKAODQ-CQSZACIVSA-N	307.394	0.372	0	40	DCAB	
Cn1cc(-c2cncc(CNC(=O)Cn3ncccc3=O)c2)cn1	575414836	XFUCJYPYGWTZSO-UHFFFAOYSA-N	324.344	0.355	0	40	DCAB	
COc1ccc2cc(C(=O)N3CCO[C@H](C(N)=O)C3)[nH]c2c1	58434304	IDSWBNAYRCQRIV-ZDUSSCGKSA-N	303.318	0.503	0	40	DCAB	
Cc1ccc(CN(C)C(=O)CN2CCn3c(C)nnc3C2)o1	71877623	KSMYZLIEITVKEN-UHFFFAOYSA-N	303.366	0.962	0	40	DCAB	
Cc1nn(C)c(N2CCOCC2)c1CNCc1ccnn1C	65563869	NOVHFVQYDYKRND-UHFFFAOYSA-N	304.398	0.588	0	40	DCAB	
COc1ccc(CC(=O)N[C@@H]2C[C@@H](O)[C@@H](CO)C2)cc1OC	85469000	XWIMUYQFZPMMGW-FRRDWIJNSA-N	309.362	0.494	0	40	DCAB	
CS(=O)(=O)N1CCCC[C@H]1C(=O)Nc1ccc(Cl)nn1	79040361	KTYJQAGKACDUJK-QMMMGPOBSA-N	318.786	0.883	0	40	DCAB	
Cc1ccc(NC(=O)/C=c2\[nH]c(=O)/c(=C\C(=O)O)s2)c(C)c1	5242797	CHHVMAIBPURQDI-NBPRNCBBSA-N	318.354	0.338	0	40	DCAB	
CO[C@@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](NC(C)=O)[C@H]1O	5181586	SZNIHFUZKXFSMY-RWHKXBQASA-N	323.345	0.338	0	40	DCAB	
Cc1nnc2n1N=C(CC(=O)c1ccc(O)cc1O)CN2N	5722559	WORXQTWCHRUKRH-UHFFFAOYSA-N	302.294	0.169	0	40	DCAB	
Cc1nc(C(=O)N[C@H]2CCS(=O)(=O)C2)cc(C(F)(F)F)n1	1888834667	BKABBUJTCRKGQE-ZETCQYMHSA-N	323.296	0.721	0	40	DCAB	
Cn1cnc(S(=O)(=O)NC2CCN(C3CC3)CC2)c1Cl	27968345	DZKRGBVLIOCGJU-UHFFFAOYSA-N	318.830	0.979	0	40	DCAB	
COCC(=O)N1CC[C@]2(C1)CN(c1cccc(F)c1)C(=O)CO2	2037839699	ATHWPUWWNKLPHW-INIZCTEOSA-N	322.336	0.806	0	40	DCAB	
CCN(CC(=O)N[C@@]1(C)CCS(=O)(=O)C1)Cc1ccco1	30274957	IODHJFICUJGFTG-AWEZNQCLSA-N	314.407	0.795	0	40	DCAB	
CCOC(=O)N1CCN(C(=O)CCNC(=O)c2ccco2)CC1	40459664	OMCJGXYVBFLVTD-UHFFFAOYSA-N	323.349	0.700	0	40	DCAB	
CC(=O)c1ccc(OC[C@@H](O)CN2CCN(CCO)CC2)cc1	20347373	IDYSKSGWTDOLFO-INIZCTEOSA-N	322.405	0.239	0	40	DCAB	aggregator
COc1ccc(CNC(=O)COC(=O)C2=COCCO2)cc1	2632257	NVIQGRXPESDGLY-UHFFFAOYSA-N	307.302	0.743	0	40	DCAB	
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(N)=O	4611625	OXKVPIHNMCQPAF-GUBZILKMSA-N	301.387	0.916	0	40	DCAB	
COCC12C3[C@@H]4[C@@H]3[C@@H]3[C@@H]1[C@@H]2[C@@H]4n1c(=O)n(-c2ccccc2)c(=O)n13	101044874	PUBYPULNWGFBOW-LDQCSMNLSA-N	323.352	0.665	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)N[C@]1(C)CCS(=O)(=O)C1	23743548	NXKBDARMDKQCGR-SNVBAGLBSA-N	308.381	0.147	0	40	DCAB	
CS(=O)(=O)N1CCN(CC(=O)c2c[nH]c3ccccc23)CC1	24508040	CAHDGAUNGPQELN-UHFFFAOYSA-N	321.402	0.928	0	40	DCAB	
OC[C@H]1O[C@H](Oc2ccc3ccccc3c2)[C@H](O)[C@H](O)[C@@H]1O	1297835	MWHKPYATGMFFPI-QCODTGAPSA-N	306.314	0.019	0	40	DCAB	
COC(=O)C[C@@H]1C(=O)NCCN1C(=O)CCc1ccccc1F	25022765	XRAGHYYTKJNFQN-CYBMUJFWSA-N	322.336	0.648	0	40	DCAB	
CC(=O)NCCOc1nc(N(C)C)nc(N2CCCCCC2)n1	27517205	IJWKWAIIHHOEQC-UHFFFAOYSA-N	322.413	0.833	0	40	DCAB	
Cc1nonc1CN1CCN([C@@H](C(N)=O)c2ccccc2)CC1	58157667	OVXBSCIUEPEYTM-OAHLLOKOSA-N	315.377	0.722	0	40	DCAB	
O=S(=O)(c1ccc(Cl)c2nonc12)N1CCNCC1	36352086	DLZFUDPFIRGUCX-UHFFFAOYSA-N	302.743	0.470	0	40	DCAB	
Cc1ccc(CNS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1	12730916	XEYZDWYAMIFJPQ-UHFFFAOYSA-N	309.347	0.159	0	40	DCAB	
CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)[C@H]1CCC(=O)NC1	48277269	DYGOKZQMPMPBEG-JTQLQIEISA-N	314.345	0.408	0	40	DCAB	
O=S1(=O)CC[C@@H](CNS(=O)(=O)c2ccccc2F)C1	37982258	LLTPLRJWMRWOGF-VIFPVBQESA-N	307.368	0.539	0	40	DCAB	
NC(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)n1N	3534963	QBWSUUKSZAEDFM-UHFFFAOYSA-N	315.305	0.838	0	40	DCAB	
NC(=O)c1cnc(NC[C@@H]2CCS(=O)(=O)C2)c(Cl)c1	48608090	GRRSKBBNHGGUBD-ZETCQYMHSA-N	303.771	0.681	0	40	DCAB	
NCC1(O)CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	19680655	KOCHDJRMHHQDTK-UHFFFAOYSA-N	304.799	0.814	0	40	DCAB	
COC(=O)[C@@H]1C[C@@H](O)CN1CC(=O)NCc1ccccc1F	71892892	OOAJSSZEDQNFIX-YPMHNXCESA-N	310.325	0.050	0	40	DCAB	
CCC(=O)N1CCCN(CCN2C(=O)NC(C)(C)C2=O)CC1	71817068	KXMIDBWIXUDURX-UHFFFAOYSA-N	310.398	0.261	0	40	DCAB	
C#CCN1CCC[C@H]1C(=O)Nc1ncn(Cc2ccccn2)n1	72277458	WWAAPLJRLOTPSP-AWEZNQCLSA-N	310.361	0.758	0	40	DCAB	
CC(C)c1ncc2c(n1)CN(CCN1C(=O)CNC1=O)CC2	72268539	KSBQMPOLRODYCJ-UHFFFAOYSA-N	303.366	0.510	0	40	DCAB	
O=C(O)c1cc(S(=O)(=O)NC[C@@H]2CCCO2)ccc1F	21039065	HRZQQTWATDLPFZ-QMMMGPOBSA-N	303.311	0.981	0	40	DCAB	
C[C@@H](C1CC1)N(C(=O)CN1CCCN(C(N)=O)CC1)C1CC1	89894166	SEUHZQROIVJWIR-LBPRGKRZSA-N	308.426	0.862	0	40	DCAB	
CC(=O)N1CC(c2nc(C)cc(N3CC[C@H](N(C)C)C3)n2)C1	72365294	MHPNXAVKMYDJEZ-AWEZNQCLSA-N	303.410	0.871	0	40	DCAB	
CC[S@](=O)CCNC(=O)NS(=O)(=O)c1ccc(C)cc1	5053150	CAFAHGPCKKNPCZ-LJQANCHMSA-N	318.420	0.752	0	40	DCAB	
CCOCCCNS(=O)(=O)c1nnc(NC(C)=O)s1	225564503	GTYCYGUZHKEDRO-UHFFFAOYSA-N	308.385	0.201	0	40	DCAB	
CC[C@H](C)c1noc([C@@H]2CCCN(C(=O)Cn3cnnn3)C2)n1	40714790	FHXRQBFYSVLZMU-WDEREUQCSA-N	319.369	0.976	0	40	DCAB	
CCS(=O)(=O)N1CCc2ncnc(N3CCCC3)c2CC1	96058731	AFEDIGDIVDTUAH-UHFFFAOYSA-N	310.423	0.827	0	40	DCAB	
CN(C)C(=O)N1CCOC[C@@]2(C[C@@H](CN3CCCC3)CO2)C1	96052048	XMZKDOBLTGFUOH-GOEBONIOSA-N	311.426	0.871	0	40	DCAB	
O=C([C@@H]1CCOC1)N1CCCn2cnc(Cn3cnnc3)c2C1	96084683	PUDTWLAUKDWTMX-GFCCVEGCSA-N	316.365	0.292	0	40	DCAB	
O=C(C1CCOCC1)N1CCO[C@@H]2[C@@H](Cn3cnnc3)CC[C@H]21	96082680	YCYCSAKJIIQMCM-RBSFLKMASA-N	320.393	0.711	0	40	DCAB	
COc1ccc(S(=O)(=O)N[C@@H]2CCC[C@@H](OC)[C@@H]2O)cc1	257317671	VKRZEXXZSBAEPF-MGPQQGTHSA-N	315.391	0.902	0	40	DCAB	
CNC(=O)c1cn[nH]c1[C@H]1CCN(Cc2cn(C)nc2C)C1	257246228	ITEGRZYCSBJRRV-NSHDSACASA-N	302.382	0.801	0	40	DCAB	
O=S(=O)(c1ccccc1F)N1C[C@@H](O)[C@H](N2CCCC2)C1	257230354	GBYBBLGGFLTRPX-CHWSQXEVSA-N	314.382	0.655	0	40	DCAB	
Nc1nccnc1[C@H]1CN(C(=O)CC2CCOCC2)CCO1	257289751	QAAIBSPUQUMHCU-GFCCVEGCSA-N	306.366	0.775	0	40	DCAB	
Cc1cn[nH]c1C[C@@H]1CCCN(C(=O)c2ccc(=O)[nH]n2)C1	257216753	CVXPDDBTXUSUGF-NSHDSACASA-N	301.350	0.896	0	40	DCAB	
CNC(=O)C[C@@H]1CN(C(=O)c2cncc(C)c2)Cc2ccnn21	585095146	FGYOSUJRTMDJQI-CQSZACIVSA-N	313.361	0.920	0	40	DCAB	
CCn1ccnc1CN1CCO[C@@](COC)(CC(=O)N(C)C)C1	585278102	ZQZMUHKHULVQNH-INIZCTEOSA-N	324.425	0.599	0	40	DCAB	
CN(CCOc1ccccc1)C(=O)N[C@@H]1CCS(=O)(=O)C1	44891107	XUUWCQXNBBVUGG-GFCCVEGCSA-N	312.391	0.894	0	40	DCAB	
Cn1cc(C(=O)N2CCN(C[C@@H](O)c3cccs3)CC2)nn1	49031440	GNRIODSQJJDAMC-GFCCVEGCSA-N	321.406	0.368	0	40	DCAB	
O=C(Cc1cccnc1)N1CCN(c2nccs2)C(=O)C1	1565522725	YHAQFKIQUHOGFV-UHFFFAOYSA-N	302.359	0.956	0	40	DCAB	
Cc1cnc(OC2CCN(S(=O)(=O)N(C)C)CC2)nc1	655640705	ARTUOVNDXCFXCO-UHFFFAOYSA-N	300.384	0.435	0	40	DCAB	
O=C([C@H]1CCCO1)N1CCC[C@@H]1c1ncc2c(n1)CCNC2	19292339	MRSKOBZLDXWAHG-ZIAGYGMSSA-N	302.378	0.965	0	40	DCAB	
CC(C)S(=O)(=O)N1CC[C@H](Oc2ccc(N(C)C)nn2)C1	225450478	FZTQDLLTHGKQBD-NSHDSACASA-N	314.411	0.734	0	40	DCAB	
Cc1sc(C(=O)N2CCCC[C@@H]2CN)cc1S(N)(=O)=O	521394596	STMTVXNEMRSPJW-SECBINFHSA-N	317.436	0.657	0	40	DCAB	
Cc1nc(CN2CC[C@H](N(C)S(=O)(=O)C3CC3)C2)no1	1888854134	YIGDFWJJOBOSSK-JTQLQIEISA-N	300.384	0.376	0	40	DCAB	
CCn1cc(C(=O)N2CCO[C@@]3(CCCCN(C)C3=O)C2)cn1	2037984543	FEBGUNOQIVZURP-INIZCTEOSA-N	320.393	0.757	0	40	DCAB	
COCCCN1CCO[C@H]2CN(C(=O)c3cncnc3)C[C@@H]21	2056224035	OOWCZKRVRFDWSV-KBPBESRZSA-N	306.366	0.038	0	40	DCAB	
CS(=O)(=O)NC1CC2(CCN(C(=O)C3(F)CCC3)C2)C1	1565550572	DPUPSJAKROKNRW-UHFFFAOYSA-N	304.387	0.809	0	40	DCAB	
CCN1CCO[C@@H]2CN(C(=O)Cn3ccccc3=O)CC[C@@H]2C1	1565551044	LUQMKRXAMMEBPL-HUUCEWRRSA-N	319.405	0.418	0	40	DCAB	
CCOC[C@@H]1CN(C(=O)[C@H]2[C@H]3COC[C@H]32)Cc2cn(C)nc21	1565549852	HAKOUOBBBPMUEF-FQUUOJAGSA-N	305.378	0.775	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)CCn1cccn1	40522898	QAXGKSGCMXKJJW-LBPRGKRZSA-N	314.411	0.204	0	40	DCAB	
COCCN(C(=O)Cn1nnn(-c2cccs2)c1=O)C1CC1	40542436	KWVGVFFBGPSGGI-UHFFFAOYSA-N	323.378	0.128	0	40	DCAB	
O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@H]2C1=O)c1cccnc1	2308413	PGAGSPWHPNHQCY-KXSLGULGSA-N	309.325	0.780	0	40	DCAB	
CC(C)(C)C(=O)N1CCC(C(=O)NCCNC(=O)C2CC2)CC1	32522544	BIXLQINGEDGRGN-UHFFFAOYSA-N	323.437	0.914	0	40	DCAB	
COC(=O)Cn1c(=N)sc2cc(S(C)(=O)=O)ccc21	11919954	SIYHZDYHVKTWMM-UHFFFAOYSA-N	300.361	0.759	0	40	DCAB	
Cc1cc(NC(=O)CN2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)no1	4506458	GKMGTYOJLKWUGJ-FQPOAREZSA-N	303.318	0.953	0	40	DCAB	
COCCCNC(=O)[C@@H]1C[C@H](O)CN1C(=O)OCC(C)C	6616138	OGMMQJVIPQHUTD-RYUDHWBXSA-N	302.371	0.367	0	40	DCAB	
CC1CCN(C(=O)CN2CCC[C@@H](NS(C)(=O)=O)C2)CC1	52669301	RPOPOJWECIMKMY-CYBMUJFWSA-N	317.455	0.259	0	40	DCAB	
CN1[C@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]21	100024907	STECJAGHUSJQJN-RFBLXINOSA-N	303.358	0.918	0	40	DCAB	biogenic,in-vivo
CNC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)CCC3)C1=O	24714541	BNVIQRIVUKJYLD-INIZCTEOSA-N	301.346	0.688	0	40	DCAB	
Cc1n[nH]c([C@H]2CN(C(=O)Cc3c(C)noc3C)CCO2)n1	76045736	DWRWDMZKUBNOOS-GFCCVEGCSA-N	305.338	0.861	0	40	DCAB	
CS(=O)(=O)NCCCNC(=O)c1cc(-c2ccco2)on1	44861131	JMVUUXXXZCTGCG-UHFFFAOYSA-N	313.335	0.604	0	40	DCAB	
C[C@H](Nc1cccc(OCC(N)=O)c1)C(=O)NC(=O)NC1CC1	28356264	JWWHMNDCDPEOTE-VIFPVBQESA-N	320.349	0.339	0	40	DCAB	
O=C(NCc1nnc2n1CCCC2)c1nc2ccccc2c(=O)[nH]1	69699129	JSDJXXYTOQQIIB-UHFFFAOYSA-N	324.344	0.781	0	40	DCAB	
C[C@@H](C(=O)NCc1cccc(N2CCCC2=O)c1)S(C)(=O)=O	49759183	XBBDLUYNGWSBNP-NSHDSACASA-N	324.402	0.863	0	40	DCAB	
O=C(NCc1cc[nH]n1)Nc1ccc(N2CCOCC2)nc1	65437452	NLRBUUKGXNICML-UHFFFAOYSA-N	302.338	0.963	0	40	DCAB	
CS(=O)(=O)NCCNC(=O)c1cnc(-c2ccccc2)nc1	65402531	GSVOMFUSVJGGSY-UHFFFAOYSA-N	320.374	0.423	0	40	DCAB	
CNC(=O)CCN(C)C(=O)CCN1C(=O)c2ccccc2C1=O	65518497	DWHLMQAPYOOULA-UHFFFAOYSA-N	317.345	0.267	0	40	DCAB	
COCCOCC(=O)N1Cc2ccccc2C[C@@H]1C(=O)OC	67508555	JYNATICYEFLVAB-CQSZACIVSA-N	307.346	0.776	0	40	DCAB	
N=C(N)NC1=NC(=O)[C@H](CC(=O)Nc2ccccc2F)S1	20673401	RHAPKYXNGAFZDP-QMMMGPOBSA-N	309.326	0.635	0	40	DCAB	
CNC(=O)CN1CCC(NC(=O)c2n[nH]c3ccccc23)CC1	78604231	RTXDSNLEUMLMJE-UHFFFAOYSA-N	315.377	0.503	0	40	DCAB	
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ncn[nH]1	96190094	YSWTXMGKYCYBAL-UHFFFAOYSA-N	321.362	0.842	0	40	DCAB	
CC(=O)N[C@@H](C)C(=O)N1CCC(Nc2ccc(C)nn2)CC1	71863518	ZMKZDYHJHMKPAX-NSHDSACASA-N	305.382	0.713	0	40	DCAB	
Cc1ccc(S(=O)(=O)N[C@@H]2CN(C)C[C@@H]2C)cc1C(N)=O	78899119	IXBOUKTXJQXCPC-GXFFZTMASA-N	311.407	0.322	0	40	DCAB	
CCN1N=C(C(=O)N2CCC[C@@H](n3cncn3)C2)CCC1=O	72271469	WOAFDOKKNHTQDV-LLVKDONJSA-N	304.354	0.440	0	40	DCAB	
C[C@@H](CO)NC(=O)N[C@H](C)CN1CCN(c2ccccc2)CC1	84638268	YEEPZEQTQANXPP-CABCVRRESA-N	320.437	0.877	0	40	DCAB	
Cc1cc(C(=O)NCc2ccc(CS(N)(=O)=O)cc2)on1	89606858	AZTYYXTYEATDTQ-UHFFFAOYSA-N	309.347	0.702	0	40	DCAB	
CCOC(=O)CCN1N=N[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21	409081694	HPBYVNLUKDXWKT-QWHCGFSZSA-N	316.317	0.933	0	40	DCAB	
CN(C(=O)CN(C=O)Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1	217398312	RFSZYZGLHOFWNS-CQSZACIVSA-N	324.402	0.291	0	40	DCAB	
COC(=O)[C@H](C)NC(=O)[C@@H](C)n1nnc2ccccc2c1=O	95479615	POQWJCBBPCZJBR-DTWKUNHWSA-N	304.306	0.030	0	40	DCAB	
CCn1nc(C)cc1C(=O)NC[C@H]1COCc2c1cnn2C	96197700	FFYRBNLHEQTNKG-NSHDSACASA-N	303.366	0.989	0	40	DCAB	
COCCn1cc2c(n1)[C@H](CNC(=O)c1ccnnc1)OCC2	96044310	CHFJFKFAKLDUHL-ZDUSSCGKSA-N	317.349	0.363	0	40	DCAB	
c1cc(CN2CCc3ncc(Cn4cncn4)n3CC2)ccn1	96196990	DOFHTFPXLXRNJZ-UHFFFAOYSA-N	309.377	0.976	0	40	DCAB	
CS(=O)(=O)N1CCC2(CC1)C[C@@H](Cc1cncnc1)CO2	257320709	VYEGLRQZEJIAEH-GFCCVEGCSA-N	311.407	0.850	0	40	DCAB	
CN(C(=O)c1cccc2c1OCCO2)[C@@H]1CCC[C@@H](O)[C@@H]1O	257300610	RVAWHOGDCZPGLL-YRGRVCCFSA-N	307.346	0.804	0	40	DCAB	
O=C(O)C[C@H]1CCCN1C(=O)CS(=O)(=O)C1CCCC1	262885799	HKYDLLGFDCOFRY-SNVBAGLBSA-N	303.380	0.810	0	40	DCAB	
CCOc1ncccc1C(=O)N1C[C@H](CC(N)=O)[C@@H](OC)C1	585279182	UYZYSWOQMFBQDD-JQWIXIFHSA-N	307.350	0.443	0	40	DCAB	
CCc1nc2n(n1)C[C@H](NCC(=O)Nc1cc(C)on1)CC2	69620858	AXCSFNJNNSLXCX-SNVBAGLBSA-N	304.354	0.680	0	40	DCAB	
CC(C)c1nnc(S(=O)(=O)CC(=O)N2CCCCC2)n1C	108598238	IZMAPQVGLRIUCY-UHFFFAOYSA-N	314.411	0.725	0	40	DCAB	
O=C(c1ccc(=O)[nH]c1)N1CCN(c2ncc(Cl)cn2)CC1	97233414	LWRVYTPCKLFMBJ-UHFFFAOYSA-N	319.752	0.781	0	40	DCAB	
COc1cc(N2CCO[C@H](C(=O)N3CCSCC3)C2)ncn1	1889108424	DUHHDRWWFIPTAF-NSHDSACASA-N	324.406	0.266	0	40	DCAB	
O=C(CNC(=O)COc1ccccc1)NCCCn1cccn1	30168060	CUBOOHGEQPSROC-UHFFFAOYSA-N	316.361	0.585	0	40	DCAB	
O=S(=O)(NC[C@@]1(OCCO)CCSC1)c1ccccc1	1565519580	IMRZYWMZSGCSDK-ZDUSSCGKSA-N	317.432	0.850	0	40	DCAB	
O=C(CN1CCO[C@@H]2[C@H](Cn3cccn3)CC[C@H]21)N1CCCC1	2055719460	JABNPIVLWLPLEQ-ZMSDIMECSA-N	318.421	0.985	0	40	DCAB	
Cc1cc(NC(=O)C(=O)NCC2(N3CCOCC3)CCC2)no1	1775974394	FXCRDSUPKUAPKT-UHFFFAOYSA-N	322.365	0.293	0	40	DCAB	
O=C(O)CCNS(=O)(=O)c1cc(C(=O)O)ccc1Cl	2637905	MNJAOXYIGRSHPQ-UHFFFAOYSA-N	307.711	0.791	0	40	DCAB	
COc1cc2c(cc1OC)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	26297005	HNFSAKBNYBLIHB-VIFPVBQESA-N	318.285	0.105	0	40	DCAB	
CCOc1cc(/C=C2/NC(=O)NC2=O)ccc1OCC(=O)O	90317	LTPQYNPBPFPXKI-WEVVVXLNSA-N	306.274	0.729	0	40	DCAB	
COc1cccc(N2C[C@H](C(=O)NS(C)(=O)=O)CC2=O)c1	40544030	JBFVLYIIUUKGGN-SECBINFHSA-N	312.347	0.124	0	40	DCAB	
CN(C)C(=O)CCNC(=O)[C@@H]1CSCN1C(=O)C(C)(C)C	69348963	ADDTZROQDOJEOC-JTQLQIEISA-N	315.439	0.529	0	40	DCAB	
O=C(NCc1ccccc1OC(F)(F)F)[C@@H]1C[C@H](O)CN1	40855950	OVIRACXPWNSNHH-UWVGGRQHSA-N	304.268	0.924	0	40	DCAB	
COc1cc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1O	525762	FAUYOHUZDCTMLM-UHFFFAOYSA-N	302.290	0.342	0	40	DCAB	
C[C@@H](CN1CCOCC1)NC(=O)[C@H]1CC(=O)Nc2ccccc21	46889715	JXDLAMNHFMUMKR-JSGCOSHPSA-N	317.389	0.949	0	40	DCAB	
C[C@H](Cn1cccn1)NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1	42502578	IDHXWDRUBMIVLQ-NEPJUHHUSA-N	314.411	0.059	0	40	DCAB	
O=C(NCCN1CCOCC1)c1nc(-c2ccccn2)no1	20676282	ZBOAVGKNDSLOKZ-UHFFFAOYSA-N	303.322	0.194	0	40	DCAB	
COc1cc(CNCCS(C)(=O)=O)cc2c1OCCO2	37741001	GCJDWVAMPVTKTD-UHFFFAOYSA-N	301.364	0.601	0	40	DCAB	
CCNC(=O)CNC(=O)C(=O)Nc1ccc(C(F)(F)F)cc1	61924621	BZVYBQCWASEBIK-UHFFFAOYSA-N	317.267	0.896	0	40	DCAB	
CN(Cc1cccs1)C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O	44892950	HAVGYGCKZXXASZ-VOTSOKGWSA-N	319.386	0.817	0	40	DCAB	
CN(CC(=O)N[C@@]1(C)CCS(=O)(=O)C1)Cc1ccccc1	12780336	RUZKDSGDBBFTLE-HNNXBMFYSA-N	310.419	0.812	0	40	DCAB	
Cc1cc(C)n2c(CN3CCN4C(=O)NC[C@H]4C3)cnc2n1	91864699	NQXVOCMSIJIUPL-LBPRGKRZSA-N	300.366	0.556	0	40	DCAB	
Cc1nc2n(n1)C[C@H](NC[C@@H](O)CN1CCC(C)CC1)CC2	69893003	FWUIGUWZQOSWNL-HUUCEWRRSA-N	307.442	0.584	0	40	DCAB	
COC[C@@H](O)CN(C)C(=O)NCc1ccc(N2CCCC2)nc1	65427620	IIDFBRSLISQVIT-AWEZNQCLSA-N	322.409	0.831	0	40	DCAB	
NS(=O)(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1	65429351	IPVWAZOVDVBUTI-UHFFFAOYSA-N	301.343	0.223	0	40	DCAB	
O=S(=O)(c1cccnc1)N1CCN(C2CCOCC2)CC1	80827279	WMTYKDWYPGGFKK-UHFFFAOYSA-N	311.407	0.567	0	40	DCAB	
COC(=O)C[C@H](NS(C)(=O)=O)c1ccc(OC)c(OC)c1	8277560	ONDAICGXXIFISZ-JTQLQIEISA-N	317.363	0.857	0	40	DCAB	
C[C@@H](OC(=O)C[C@@](C)(O)C(F)(F)F)C(=O)N1CCOCC1	71916810	AZOJXLOGQRJYGC-LDYMZIIASA-N	313.272	0.480	0	40	DCAB	
CC(C)OC[C@H](O)CN1CCC[C@@H]1C(=O)N1CCSCC1	78803019	BQCJWKCOLZDTKG-ZIAGYGMSSA-N	316.467	0.812	0	40	DCAB	
Cc1ccc(S(=O)(=O)N(C)C[C@@H](C)c2nnn[nH]2)s1	97377631	YWRVDMSFQPUWNS-SSDOTTSWSA-N	301.397	0.994	0	40	DCAB	
O=C(Cn1ccc2c(nnc3ccnn32)c1=O)Nc1ccccn1	79478876	YDNNTQSOAFZDMT-UHFFFAOYSA-N	321.300	0.473	0	40	DCAB	
Cn1cc(N2CCC[C@H](NC(=O)NC[C@H](O)C3CC3)C2)cn1	74614762	WIQQHEJRRDWTCN-JSGCOSHPSA-N	307.398	0.459	0	40	DCAB	
Cc1nc(S(=O)(=O)N2CC[S@@](=O)C(C)(C)C2)cn1C	89709009	DENMWSXWEAJLSF-SFHVURJKSA-N	305.425	0.260	0	40	DCAB	
C[C@H](C1CC1)N(C(=O)CN1CCCN(C(N)=O)CC1)C1CC1	89894167	SEUHZQROIVJWIR-GFCCVEGCSA-N	308.426	0.862	0	40	DCAB	
CC(C)N1[C@@H]2CN(C)C[C@H]2N(C)c2ncccc2S1(=O)=O	306129340	IAXPHILLESAWGJ-VXGBXAGGSA-N	310.423	0.613	0	40	DCAB	
CC(=O)N[C@H]1[C@H](O)[C@H](O)C[C@@H]1c1ccc(C(F)(F)F)nc1	72321809	YYUIVOLYURHLEK-CNVPUSNMSA-N	304.268	0.814	0	40	DCAB	biogenic,in-vitro
Cc1nn(C)c(C)c1OCC(=O)N1C[C@@H](C)[C@](C)(C(=O)O)C1	566975567	BXSQQWSVKIMZKB-RFAUZJTJSA-N	309.366	0.985	0	40	DCAB	
CC(C)(C)c1nnc(S[C@H]2CCS(=O)(=O)C2)[nH]c1=O	217341377	LIGOHYCBWOUCKM-ZETCQYMHSA-N	303.409	0.742	0	40	DCAB	
CC(=O)Nc1ccc(C(=O)NCCn2cccnc2=O)cc1	675008012	MXNALRPINIITGZ-UHFFFAOYSA-N	300.318	0.632	0	40	DCAB	
Cc1nc([C@@H]2CN(C(C)C)CCO2)cc(N2CCNC(=O)C2)n1	72387933	BHPPQWWLJWGXBX-AWEZNQCLSA-N	319.409	0.503	0	40	DCAB	
Cc1cc(NC(=O)Cc2noc(C(=O)NCC3CC3)n2)no1	40287501	IESOSYYOHCYFOZ-UHFFFAOYSA-N	305.294	0.687	0	40	DCAB	
CN(C)c1nc(N)nc(C(=O)NC[C@H]2COc3ccccc32)n1	568762393	JBFXZLVWPMYJSA-VIFPVBQESA-N	314.349	0.426	0	40	DCAB	
CC1(C)O[C@H]2[C@H](CO)O[C@@H](n3cnc4c(=S)[nH]cnc43)[C@@H]2O1	97844337	HXZCOKXEDYVENB-FNQQPIMXSA-N	324.362	0.899	0	40	DCAB	
O=C1CCCN1[C@@H]1CN(C(=O)c2ccno2)[C@@H]2CCCO[C@H]12	96064528	ZCFPFGCWYKDAGZ-GYSYKLTISA-N	305.334	0.669	0	40	DCAB	
CCS(=O)(=O)N1CC[C@H]2C[C@H](c3nc(C)no3)O[C@@H]2C1	96042738	MQHBALOLOABLAK-HBNTYKKESA-N	301.368	0.880	0	40	DCAB	
Cc1ccc(CN2CCn3c(CNC(=O)N(C)C)nnc3C2)o1	96058938	MUPWFTMBXXULBN-UHFFFAOYSA-N	318.381	0.967	0	40	DCAB	
CS(=O)(=O)N1CC2(C[C@H](Oc3cccnc3)CS2)C1	247543696	SYLASPMQTDBTTL-NSHDSACASA-N	300.405	0.980	0	40	DCAB	
Cc1nc(C(=O)N(C)C[C@@]2(O)CCN(c3ncccn3)C2)co1	257208320	BLRKAYDKNUGRQF-HNNXBMFYSA-N	317.349	0.486	0	40	DCAB	
Cc1ccnc([C@H]2COCCN2S(=O)(=O)c2cn(C)cn2)n1	257252187	JTVNJCNLUDPKET-LLVKDONJSA-N	323.378	0.281	0	40	DCAB	
CC(=O)N1CCO[C@](C)(C(=O)N2CCN(C3CCCC3)CC2)C1	257246645	IVBWXLMJEDNMRR-KRWDZBQOSA-N	323.437	0.711	0	40	DCAB	
Cc1c[nH]c([C@@H]2CN(C(=O)c3cnn4cccnc34)CCO2)n1	257303025	SFLWDTINJSJROQ-LBPRGKRZSA-N	312.333	0.975	0	40	DCAB	
CNC(=O)[C@@H]1CN(C)CCN(C(=O)c2cc(F)ccc2OC)C1	257287337	PPMZTAXBLXZUBQ-LLVKDONJSA-N	323.368	0.584	0	40	DCAB	
COCc1ccc(C(=O)N2CCN(C)[C@@H](C(=O)N(C)C)C2)cc1	257273434	NGOBWQDZSWGWKQ-OAHLLOKOSA-N	319.405	0.677	0	40	DCAB	
CNc1nccnc1[C@@H]1CN(CC(=O)N2CCCC2)CCO1	257241022	HWHZHHSFQYIHGF-LBPRGKRZSA-N	305.382	0.514	0	40	DCAB	
COc1ccc(CCC(=O)N(C)[C@@H]2COC[C@@H](OC)[C@H]2O)cc1	585286046	IBXKEDPJMFJNSR-INMHGKMJSA-N	323.389	0.861	0	40	DCAB	
Cn1nccc1/C=C/C(=O)N[C@@H]1CC[C@@H](n2ccnc2)[C@@H]1O	585288919	BSFIGNZGMXVVGN-YNSOIIGYSA-N	301.350	0.511	0	40	DCAB	
O=C(O)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1	34052331	JMJMJDNHVXYAOC-QWRGUYRKSA-N	310.262	0.751	0	40	DCAB	
COc1cccc(NC(=O)C(=O)NCCCN2CCCC2=O)c1	5184160	KFAVJOKDFXSRHD-UHFFFAOYSA-N	319.361	0.762	0	40	DCAB	
O=C(O)c1cccc(N2C(=O)C[C@H](N3CCOCC3)C2=O)c1	19766771	CHXQSZPBIPPTIL-LBPRGKRZSA-N	304.302	0.349	0	40	DCAB	
COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H]([C@@H]2O)N(C)CC[C@@]341	1691669	ZDGQZOCAKDGPRA-DORTWPHOSA-N	315.369	0.992	0	40	DCAB	in-vitro
COc1cncc(O[C@@H]2CCCN(S(=O)(=O)C3CC3)C2)n1	225501653	UKZTULITYTUPNZ-SNVBAGLBSA-N	313.379	0.821	0	40	DCAB	
O=C(CNC(=O)c1ccco1)NCC(=O)Nc1ccncc1	22260619	IRSWTRGCKFBCEL-UHFFFAOYSA-N	302.290	0.159	0	40	DCAB	
COc1cc(C(=O)N2CCC3(CC2)OCC(=O)N[C@H]3C)on1	1565552065	OESKZVPQRAUCBI-VIFPVBQESA-N	309.322	0.193	0	40	DCAB	
Cn1cccc(C(=O)N2CC[C@]3(C2)Cn2ccnc2CO3)c1=O	1565556683	QCWZDIPCVDFIKX-MRXNPFEDSA-N	314.345	0.397	0	40	DCAB	
O=C(NCc1ccccn1)c1c(O)nc2sccn2c1=O	9716703	DJXPUMIKBGWRSJ-UHFFFAOYSA-N	302.315	0.787	0	40	DCAB	
COc1cc(N2CCN(CCn3cc(C)cn3)CC2)ncn1	332117232	HKWZOWKYZMNVEV-UHFFFAOYSA-N	302.382	0.812	0	40	DCAB	
CN1c2ccc(NS(=O)(=O)C3CC3)cc2N(C)S1(=O)=O	390828811	BVUCHVCHQDJZSP-UHFFFAOYSA-N	317.392	0.722	0	40	DCAB	
CC[C@H]1CN(C(=O)Cn2c(=O)n(C)c3ccccc32)CCO1	30851511	AYBSLKGYXBUHMQ-LBPRGKRZSA-N	303.362	0.977	0	40	DCAB	
Cc1cc(=O)n2ncnc2n1C[C@@H](O)COc1ccccc1	40498015	VWENJBNMBQLGMZ-GFCCVEGCSA-N	300.318	0.639	0	40	DCAB	
CN(Cc1ccc2c(c1)OCO2)C(=O)C1=NN(C)C(=O)CC1	32209514	ZAFLHOXHPXVKDS-UHFFFAOYSA-N	303.318	0.982	0	40	DCAB	
Cc1cc(NC(=O)[C@H](C)OC(=O)C2=NN(C)C(=O)CC2)no1	32623331	NWTROAHUALTDPV-QMMMGPOBSA-N	308.294	0.461	0	40	DCAB	
O=C(O)c1ccc(NC(=O)[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)O)cc1	3851297	VQBGKKRSOPBMSU-RHYQMDGZSA-N	303.270	0.978	0	40	DCAB	
CC(=O)N1CCN(Cc2nn3c(=O)cc(C)nc3s2)CC1	21670716	TYQRVGQSOJEDDJ-UHFFFAOYSA-N	307.379	0.124	0	40	DCAB	
COc1ccccc1C(=O)NN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2O1	104567414	DUDMCOLAOVMIEZ-FDYHWXHSSA-N	314.297	0.278	0	40	DCAB	
CC1(C)[C@@]2(C)CC[C@@]1(C(=O)NCCN1CCOCC1)OC2=O	100275320	LKLDTEBJTWIVJQ-HOTGVXAUSA-N	310.394	0.557	0	40	DCAB	
COc1ccc([C@@H](O)CNC(=O)c2ccn(C)c(=O)c2)cc1	44918879	ZAQVSVIYKOPTPJ-AWEZNQCLSA-N	302.330	0.857	0	40	DCAB	
CNS(=O)(=O)c1cccc(C(=O)N2C[C@@H](C)OC[C@@H]2C)c1	45448781	AAMZKXRLAHWSEP-WDEREUQCSA-N	312.391	0.844	0	40	DCAB	
Cc1csc(CNC(=O)NC2CCN(CC(N)=O)CC2)n1	48302062	LUOAJIKUYXICNL-UHFFFAOYSA-N	311.411	0.200	0	40	DCAB	
CCOC[C@@H]1CCS(=O)(=O)C12CN(C(=O)C1CC(F)C1)C2	306130969	JTTICHPEBFFHRU-CXQJBGSLSA-N	319.398	0.787	0	40	DCAB	
Cc1cc(N2CCN(C[C@@H]3CCCCN3C)CC2)nc(N)n1	69535238	OMXQAFJJPCYOBF-AWEZNQCLSA-N	304.442	0.974	0	40	DCAB	
CCCn1c(C)cn2c3c(=O)n(CCCO)c(=O)n(C)c3nc12	4912011	WASKYELUMDQZSG-UHFFFAOYSA-N	319.365	0.250	0	40	DCAB	
Cc1cc(C(=O)NC[C@@H]2CCCO2)nc(N2CCOCC2)n1	71195511	MNEMPBLSRHGIPX-LBPRGKRZSA-N	306.366	0.530	0	40	DCAB	
COC(=O)CC[C@H](NC(=O)NCc1ccccc1)C(=O)OC	9340611	VZROCKRGCVLIJU-LBPRGKRZSA-N	308.334	0.981	0	40	DCAB	
COc1cc(F)c(NCc2cn(C)c(=O)n(C)c2=O)cc1OC	97022837	COBSBRXCLMDNHJ-UHFFFAOYSA-N	323.324	0.852	0	40	DCAB	
CC(C)OCCS(=O)(=O)N1CCO[C@H](c2cnn(C)c2)C1	97012797	BJEOONPGHINQPZ-ZDUSSCGKSA-N	317.411	0.548	0	40	DCAB	
COc1ccc(NC(=O)C(=O)NCCCN2CCOCC2)cc1	19831208	BSOGHSWBPMOANF-UHFFFAOYSA-N	321.377	0.472	0	40	DCAB	
O=C(CNC(=O)NCc1ccc(Cl)cc1)NCc1cn[nH]n1	97011477	PACIMTUXVXIPGC-UHFFFAOYSA-N	322.756	0.574	0	40	DCAB	
C[C@H]1CC[C@@H](C(N)=O)CN1C(=O)c1n[nH]c(=O)c2ccccc12	71808789	HVUYSYRFNCSINP-VHSXEESVSA-N	314.345	0.649	0	40	DCAB	
CC(CO)(CO)NC(=O)Cc1ccccc1Br	97108758	VKEDVDZSNVAISY-UHFFFAOYSA-N	302.168	0.851	0	40	DCAB	
COCCOC1CN(S(=O)(=O)N(C)C2CCCCC2)C1	72313045	HUURCPQPJAAEFN-UHFFFAOYSA-N	306.428	0.843	0	40	DCAB	
CCOc1nnc(CN2CCO[C@@H](c3nc(C)n[nH]3)C2)s1	76048175	DRWVXJIFKWHZJN-SECBINFHSA-N	310.383	0.937	0	40	DCAB	
CC(=O)N1CCCN([C@H]2CN(CCn3cncn3)C[C@H]2C)CC1	84714466	BJDOVCPLBYQGOR-ZBFHGGJFSA-N	320.441	0.153	0	40	DCAB	
CCc1n[nH]c(S(=O)(=O)CC(=O)NC2CCCCCC2)n1	86170516	FBAYTQAQNROQKW-UHFFFAOYSA-N	314.411	0.980	0	40	DCAB	
CC(C)C1(O)CN(C(=O)NC[C@@]23CNC[C@]2(C(F)(F)F)C3)C1	1551553426	SXBCGWSHWLNEPD-DGCLKSJQSA-N	321.343	0.941	0	40	DCAB	
COCCN1CCN(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)CC1	1551525378	YHKQTBGBOWPZBC-HZPDHXFCSA-N	318.421	0.585	0	40	DCAB	
CCOC(=O)c1c[nH]c(=NCc2cnc(C)nc2N)nc1C	521398552	NQKAWABLXJTEBZ-UHFFFAOYSA-N	302.338	0.676	0	40	DCAB	
COC(=O)[C@H](C)NC(=O)c1cc(I)c[nH]1	217653896	KSMOPBFFJCCFRI-YFKPBYRVSA-N	322.102	0.911	0	40	DCAB	
CCN(CC(=O)NCCCO)S(=O)(=O)c1ccccc1	39985145	OFDWECQRPMDXBW-UHFFFAOYSA-N	300.380	0.196	0	40	DCAB	
COCCN1C[C@H]2CN(Cc3ccncc3F)CCN2C1=O	77266996	YXZLJSWUJVADDO-CYBMUJFWSA-N	308.357	0.789	0	40	DCAB	biogenic,in-vitro
Cc1nc(N2CCOCC2)nc2c1CCN(C(=O)N(C)C)CC2	96254862	KZHVRZGOBGGIGG-UHFFFAOYSA-N	319.409	0.704	0	40	DCAB	
CCNS(=O)(=O)[C@H]1CCN(C(=O)c2ccc(CC)o2)C1	92569662	FLUBRGBQEHUVAO-NSHDSACASA-N	300.380	0.996	0	40	DCAB	
O=C1C[C@@H]2[C@H](CCN2S(=O)(=O)C2CC2)N1Cc1ccncc1	96055699	IBCSIQRLKUUAPE-UONOGXRCSA-N	321.402	0.749	0	40	DCAB	
Cc1occc1C(=O)N1C[C@@H]2OCCN(CCN(C)C)[C@@H]2C1	96054304	FZYVDODHKQSJBS-CABCVRRESA-N	307.394	0.675	0	40	DCAB	
CCN1C[C@@H]2[C@H](C1)c1nc(N3CCCC3)ncc1CS2(=O)=O	96251951	XVASTKOTNBKMJH-QWHCGFSZSA-N	322.434	0.793	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CCC[C@]2(CCN(C(=O)C3CC3)C2)O1	96207339	JSDDIQAHIJJXRE-GXTWGEPZSA-N	316.423	0.486	0	40	DCAB	
O=S(=O)(N1CCOCC1)N1CCC[C@@H](Cc2ccn[nH]2)C1	257288277	PTPACRCXEKPQEI-LBPRGKRZSA-N	314.411	0.241	0	40	DCAB	
CNC(=O)[C@@H]1CN(C)CCN(C(=O)CCc2c(C)noc2C)C1	257278943	OEIKFSOBWWUJHF-CYBMUJFWSA-N	322.409	0.360	0	40	DCAB	
CNC(=O)[C@H]1CN(C(=O)c2cccc(N(C)C)c2)CCN1C	257289258	PXTZXUQNVCUGJJ-CQSZACIVSA-N	304.394	0.255	0	40	DCAB	
Cc1c[nH]c([C@H]2CCCN(C(=O)c3cc(O)nc(O)n3)C2)n1	257326714	WYHOWTBFWJQOFB-VIFPVBQESA-N	303.322	0.939	0	40	DCAB	
COc1cccc2[nH]c(C(=O)N(C)[C@@H]3COC[C@@H](O)[C@H]3O)cc12	585287217	UWCAROONSFVANO-NFAWXSAZSA-N	320.345	0.369	0	40	DCAB	
COCCN1CCO[C@H]2CN(C(=O)Cc3cccc(F)c3)C[C@H]21	585107713	YWXJAAVURGIHNQ-CVEARBPZSA-N	322.380	0.926	0	40	DCAB	
CNC(=O)CC[C@]1(OC)CCCN(C(=O)CCC(=O)O)C1	585276429	OOCRFMHFVIXCRG-CQSZACIVSA-N	300.355	0.385	0	40	DCAB	
CCCCNC(=O)NC1CCN(CCS(C)(=O)=O)CC1	69041816	JTEYQZJDOPPHSC-UHFFFAOYSA-N	305.444	0.595	0	40	DCAB	
CC[C@@H]1CN([C@@H](C)C(=O)Nc2ncccn2)CCN1CCOC	69738104	HQAZVIGLUDLENK-UONOGXRCSA-N	321.425	0.846	0	40	DCAB	
CS(=O)(=O)N[C@H]1CCCN([C@@H](C(N)=O)c2ccccc2)C1	106860513	ILDKEEVBDRSINW-QWHCGFSZSA-N	311.407	0.227	0	40	DCAB	
O=S(=O)(C[C@@H]1CCCO1)N[C@@H]1CCCCC12OCCO2	95443793	QYPYZQBWOVVSMV-NWDGAFQWSA-N	305.396	0.771	0	40	DCAB	
NCCN1CCO[C@H](CC(=O)Nc2cccc(Cl)c2)C1=O	17032388	LWHBHMFEVDDRMH-GFCCVEGCSA-N	311.769	0.855	0	40	DCAB	
O=C(NCCN1Cc2ccccc2OCC1=O)C1CCOCC1	244998690	KPQZTORFFOBKOB-UHFFFAOYSA-N	318.373	0.950	0	40	DCAB	
C[C@H](C(=O)N1C[C@@H]2CN(c3ncccn3)C[C@H]2C1)n1cccn1	1888843092	GEJAOCSFLMNLOF-MGPQQGTHSA-N	312.377	0.829	0	40	DCAB	
CN(C)C(=O)C1(n2ccnc2)CCN(Cc2cnn(C)c2)CC1	2055704296	CPHWIZBEBQRNEG-UHFFFAOYSA-N	316.409	0.696	0	40	DCAB	
NC(=O)Cn1nc(C2CC2)c2cnn(-c3ccccc3)c2c1=O	22767861	HFQCSSZNIIXYTE-UHFFFAOYSA-N	309.329	0.945	0	40	DCAB	
CCn1c(=O)c2ccccc2n2c(SCC(N)=O)nnc12	1331694	JMBMVJRPWSDOBI-UHFFFAOYSA-N	303.347	0.642	0	40	DCAB	
CCOc1ccc(C(=O)O)cc1C=C1C(=O)NC(=S)NC1=O	6963948	XZEIZJCSOVFYHM-UHFFFAOYSA-N	320.326	0.698	0	40	DCAB	
CC(C)[C@@H](C(=O)N1CCN(C[C@@H](C)O)CC1)N1CCCC1=O	69739675	WUORKBWFGHSGEO-HIFRSBDPSA-N	311.426	0.158	0	40	DCAB	
CCS(=O)(=O)CC(=O)NCCN1CCc2ccccc2C1	53028117	BOGCMJYWXRNJOE-UHFFFAOYSA-N	310.419	0.596	0	40	DCAB	
CCNC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O	9092690	UTAUAYIEPPCBFD-OAHLLOKOSA-N	319.317	0.318	0	40	DCAB	
CN1CCO[C@H](CNC[C@@H](O)COc2ccc(Cl)cc2)C1	106844209	MNGFHRNEZSCNHS-UKRRQHHQSA-N	314.813	1.000	0	40	DCAB	
C[C@@H](NC(=O)CCn1cncn1)c1nnc2n1CCCCC2	43975394	YYTPRQOZWXOHCQ-LLVKDONJSA-N	303.370	0.864	0	40	DCAB	
COC[C@H](C)NC(=O)[C@H](C)NS(=O)(=O)c1ccc(C)cc1	101687828	AONWOGKGYHMKBN-RYUDHWBXSA-N	314.407	0.813	0	40	DCAB	
Cc1nnc(-c2ccc(NC(=O)C(=O)NCCCO)cc2)o1	44900700	MRFRDTULGUKSLB-UHFFFAOYSA-N	304.306	0.482	0	40	DCAB	
O=C(CN1CCC(c2cc[nH]n2)CC1)N[C@@H]1CCCCNC1=O	58342895	XBCWQPHOSYHSNI-CQSZACIVSA-N	319.409	0.374	0	40	DCAB	
O=C(NCCS(=O)(=O)N1CCc2ccccc21)[C@@H]1CCCO1	10875317	PHURFMOVRFPTCZ-AWEZNQCLSA-N	324.402	0.674	0	40	DCAB	
O=C1CN(NC(=O)Cc2cccc(C(F)(F)F)c2)C(=O)N1	29018620	LPBNIKVZGMMEIG-UHFFFAOYSA-N	301.224	0.831	0	40	DCAB	
C[C@H](Cn1cccn1)NS(=O)(=O)c1ncn(C)c1Cl	37989567	NHUAPFIDLSHWAB-MRVPVSSYSA-N	303.775	0.637	0	40	DCAB	
O[C@H](CN1CCO[C@H](Cn2cncn2)C1)c1ccc(F)cc1	69809287	UNETVDKQPLZTRC-LSDHHAIUSA-N	306.341	0.852	0	40	DCAB	
CCCn1c(N)c(C(=O)CSc2ccccn2)c(=O)[nH]c1=O	14093700	SJPMTLJGXRRANH-UHFFFAOYSA-N	320.374	0.899	0	40	DCAB	
O=S1(=O)C[C@@H]2NC(=S)N(c3ccc(F)cc3F)[C@H]2C1	9341050	KSTVTTFNMLJMNA-WPRPVWTQSA-N	304.343	0.825	0	40	DCAB	
CC[C@@H]1CN(CN2C(=O)NC3(CCSCC3)C2=O)CCO1	71795900	CJQQWNDCEOLNRC-LLVKDONJSA-N	313.423	0.872	0	40	DCAB	
O=C(c1cc2ccccc2c(=O)[nH]1)N1CCN(CCO)CC1	75572144	IVYDIGAWBYGFCJ-UHFFFAOYSA-N	301.346	0.278	0	40	DCAB	
O=S(=O)(Nc1ccc(-n2cnnn2)cc1)[C@@H]1CCCC[C@@H]1O	72232507	NKYYCXSMSVUJQB-QWHCGFSZSA-N	323.378	0.708	0	40	DCAB	
CNC(=O)[C@@H]1CN(CCCN2CCOC2=O)c2ccccc2O1	95373521	FBOPWFAAFKPMSS-AWEZNQCLSA-N	319.361	0.842	0	40	DCAB	
CCOC(=O)[C@@H]1CN(Cc2ccno2)CCN1Cc1ccno1	78970246	LVJSWLNLZBJNOH-AWEZNQCLSA-N	320.349	0.912	0	40	DCAB	
O=C(CN1C(=O)N[C@]2(CCOC2)C1=O)Nc1ccc(Cl)cc1	89788289	UVLYHJWUTQLPJN-AWEZNQCLSA-N	323.736	0.989	0	40	DCAB	
CS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@]1(CO)C(=O)O	218381620	VBPMWKAAGQGWIR-JBLDHEPKSA-N	304.751	0.914	0	40	DCAB	
NCC(=O)N1CCC[C@@](O)(CN2CCC(F)(F)CC2)CC1	257208587	BMTLRWHZILBYJG-ZDUSSCGKSA-N	305.369	0.420	0	40	DCAB	
CNC(=O)[C@H]1CNCCN1C(=O)CCCc1ccc(F)cc1	257337612	YTNVYRCHNLSJQA-CQSZACIVSA-N	307.369	0.695	0	40	DCAB	
CC(C)(C)OC(=O)N[C@@H]1CC[C@@H]2[C@@H](Oc3nc(=O)ccn32)[C@@H]1O	257284674	PDTVMHJWDXQDHP-CNVPUSNMSA-N	323.349	0.593	0	40	DCAB	
CC(=O)NCC(=O)N1CC[C@H](Oc2ccccc2)[C@@](C)(O)C1	257234217	GSQCMVLCTIBEIX-HOCLYGCPSA-N	306.362	0.553	0	40	DCAB	
C[C@@]1(C(=O)Nc2nccs2)CN(S(C)(=O)=O)CCO1	257305452	SQBAKAZCHMROLS-JTQLQIEISA-N	305.381	0.132	0	40	DCAB	
CCN(C(=S)Nc1ccccc1)[C@H]1CS(=O)(=O)C[C@H]1O	575419965	BTHNQXJYKBFVQR-NWDGAFQWSA-N	314.432	0.863	0	40	DCAB	
CC(C)CNC[C@@]1(O)CCN(C(=O)Cc2ccccc2)C[C@@H]1O	585285723	SHZFNPCMQYFYBH-WMZOPIPTSA-N	320.433	0.799	0	40	DCAB	
NC(=O)CN1CCC(Nc2ncc(C(N)=O)cc2Cl)CC1	47255499	XTPOQRLMVMRJPB-UHFFFAOYSA-N	311.773	0.196	0	40	DCAB	
Cc1noc(C2CCN(CC(=O)NC[C@H]3CCCO3)CC2)n1	54347546	CTGNOXJYYCHJCK-CYBMUJFWSA-N	308.382	0.853	0	40	DCAB	
NC(=O)[C@H]1CCN(C(=O)[C@H]2CCCN2Cc2ccccc2)C1	57174194	AVWGNDJOFLKKSK-LSDHHAIUSA-N	301.390	0.985	0	40	DCAB	
CCN1CCN(C(=O)[C@H](C)N[C@@H](C)Cn2cc(C)cn2)CC1	69814985	QFUQHHSVHFJNSU-GJZGRUSLSA-N	307.442	0.722	0	40	DCAB	
Cc1nnc(C2CCN(C(=O)CN3C(=O)CCC3=O)CC2)s1	75149292	GCDDOAWJNUWCNF-UHFFFAOYSA-N	322.390	0.702	0	40	DCAB	
Cc1ccccc1C[C@]1(CO)CN(CC(=O)N(C)C)CCO1	1615142382	IRSHFRWQAOZIBX-QGZVFWFLSA-N	306.406	0.689	0	40	DCAB	
O=C(NCCn1nc(-c2ccco2)ccc1=O)[C@H]1CCCO1	12158039	TXZXYUJHOIANBY-CYBMUJFWSA-N	303.318	0.799	0	40	DCAB	
Cc1c(C(=O)N2CCOCC2)cnc2nc(C(F)(F)F)nn12	14608465	KJOMBRVCEXBVHF-UHFFFAOYSA-N	315.255	0.924	0	40	DCAB	
CCn1ccc(C(=O)N2CCC[C@]2(C)C(=O)N2CCOCC2)n1	19746539	HSZIAIDMQUFGPY-MRXNPFEDSA-N	320.393	0.757	0	40	DCAB	
CC(=O)NCCOCCSc1nc2nc(C)cc(C)n2n1	521394504	DEROUTJYXFUADB-UHFFFAOYSA-N	309.395	0.986	0	40	DCAB	
NC(=O)CSc1nc(=O)n(C[C@@H]2CCCO2)c2c1CCCC2	10255438	LYSYLAYUTYYLAJ-JTQLQIEISA-N	323.418	0.879	0	40	DCAB	
CCC[C@H](C)N(C)CC(=O)NC(=O)N[C@@H]1CCS(=O)(=O)C1	30977037	YAGWKTLZPKIQRH-WDEREUQCSA-N	319.427	0.120	0	40	DCAB	
CC(C)n1nccc1C(=O)N1CC[C@H]2COCC(=O)N(C)[C@H]2C1	2037985298	DZYJUIXETDFCNI-JSGCOSHPSA-N	320.393	0.783	0	40	DCAB	
O=C1CC(C(=O)N2CC[C@H]3C[C@@]32C(=O)NC2CCC2)=CC=N1	2056225199	HDEOAZGKHYLWIV-ZBEGNZNMSA-N	301.346	0.574	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=O)N2Cc3cccnc3C2)C1=O	585393398	KOLICKRFUGWPTC-UHFFFAOYSA-N	310.335	0.214	0	40	DCAB	
COc1cc([C@H]2C=C(C(=O)O)Nc3ncnn32)cc(OC)c1O	101347854	XEWVWPVQDVYJPC-SECBINFHSA-N	318.289	0.984	0	40	DCAB	
COCCNC(=O)[C@@H](C)N(c1ccc(C)cc1)S(C)(=O)=O	6204646	XRLXMHOMHRVRTK-GFCCVEGCSA-N	314.407	0.912	0	40	DCAB	
O=c1[nH]c2ccc(S(=O)(=O)NCc3cccnc3)cc2o1	6223342	CQPCPDCRYMYDIW-UHFFFAOYSA-N	305.315	0.995	0	40	DCAB	
Cc1nc(C)c(CC(=O)OCc2cccc(C(N)=O)c2)c(=O)[nH]1	46413528	AIDUKFRKERAHFS-UHFFFAOYSA-N	315.329	0.772	0	40	DCAB	
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	8551637	GZSDZJZIZBGBON-NCIOPRAOSA-N	318.410	0.264	0	40	DCAB	biogenic,in-vitro
Cc1c(Br)c(C(=O)NN2CCOCC2)nn1C	2775138	OYZWDZJBZGFWOW-UHFFFAOYSA-N	303.160	0.468	0	40	DCAB	
O=C1C(=O)N(CN2CCOCC2)C(=O)N1CCc1cccs1	24014556	PEBXEWIMZMUNRH-UHFFFAOYSA-N	323.374	0.371	0	40	DCAB	
COc1cccc(NC(=O)Cn2cc(OC)c(=O)cc2CO)c1	12452146	ZZZYFPSYLCJRGQ-UHFFFAOYSA-N	318.329	0.997	0	40	DCAB	
COC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1cc(F)cc(F)c1	25021004	FDTYHWCGAUDHLP-LLVKDONJSA-N	312.272	0.469	0	40	DCAB	
Cc1nn(C)c(C)c1CNC(=O)[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)O	102026999	FJJQBBLQDBWKOM-CYDGBPFRSA-N	307.350	0.531	0	40	DCAB	
CCCCNC(=O)c1cc(OCC(=O)N2CCOCC2)n(C)n1	57312474	ZBTVCNNTXCHKFB-UHFFFAOYSA-N	324.381	0.188	0	40	DCAB	
COCCn1nc(C(=O)N[C@@H](C)c2cccnc2)ccc1=O	44873544	ZOAAZJIJHVQQIZ-NSHDSACASA-N	302.334	0.776	0	40	DCAB	
COc1cc(C)c(S(=O)(=O)N2CCN(C)CC2)cc1OC	27931151	UQLFSZFLWFCULG-UHFFFAOYSA-N	314.407	0.948	0	40	DCAB	
CC(=O)N1CCC[C@H]1C(=O)NCc1cccnc1-n1cccn1	48168616	JQSDWIWBWJRJRT-AWEZNQCLSA-N	313.361	0.894	0	40	DCAB	
O=C(NCCOc1ccc2c(c1)OCO2)N1CCC(O)CC1	48249103	FNKPMYTWWHIQQV-UHFFFAOYSA-N	308.334	0.960	0	40	DCAB	
C[C@@H](Cc1ccco1)NC(=O)[C@@H]1CCCN1S(C)(=O)=O	48229900	DCRKDMBNJDBILQ-JQWIXIFHSA-N	300.380	0.751	0	40	DCAB	
CN1CCC[C@H]1[C@@H]1CCCN1C(=O)CCNS(C)(=O)=O	69843164	SAPATCDQEBCNPT-RYUDHWBXSA-N	303.428	0.011	0	40	DCAB	
CC(=O)N[C@H](C(=O)Nc1cccc(-c2nnnn2C)c1)C(C)C	14516365	BEPBKNGDQGUGJT-ZDUSSCGKSA-N	316.365	0.976	0	40	DCAB	
Cn1c(=O)c2cc(NC(=O)c3ccccc3)cnc2n(C)c1=O	8988073	QVKCRPKECDCIKO-UHFFFAOYSA-N	310.313	0.885	0	40	DCAB	
CCc1nnc(NC(=O)[C@@H]2CCCN2S(C)(=O)=O)s1	9048299	DKRCUZBPFFXPOH-ZETCQYMHSA-N	304.397	0.463	0	40	DCAB	
Cn1cccc1CN[C@@H]1CCCN(CCN2CCOCC2)C1=O	97080706	KMZGIKARXOUKDI-MRXNPFEDSA-N	320.437	0.438	0	40	DCAB	
CCCN(CC(=O)Nc1cnn(CC(=O)NC)c1)CC1CC1	95397361	PWYZFNBFZSJQRV-UHFFFAOYSA-N	307.398	0.690	0	40	DCAB	
Cc1nc(NCCNC(=O)c2snnc2C)cc(N(C)C)n1	38488298	OIDJFNGWZVFHRT-UHFFFAOYSA-N	321.410	0.853	0	40	DCAB	
COCC(=O)N1CCC(NC(=O)NCc2cccnc2C)CC1	527723549	CMGNLVJEXYMBCE-UHFFFAOYSA-N	320.393	0.827	0	40	DCAB	
Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@@H](C(N)=O)O2)cc1F	131485545	CTHDBFLQUPSCSY-SKDRFNHKSA-N	316.354	0.445	0	40	DCAB	
Cn1cc(N2C(=O)CC[C@@H]3[C@H]2CCN3S(=O)(=O)C2CC2)cn1	96186520	MCLCENZWFNBLPI-CHWSQXEVSA-N	324.406	0.482	0	40	DCAB	
CN(C)C(=O)Cn1c2c(ccc1=O)CCN([C@@H]1CCOC1)CC2	96067759	AYYIAZMHFNLONU-CQSZACIVSA-N	319.405	0.126	0	40	DCAB	
CC(C)CCNC(=O)[C@@H]1CCCN(c2ccc3nnnn3n2)C1	95478781	ZESKWTSDDUKOKM-GFCCVEGCSA-N	317.397	0.898	0	40	DCAB	
O=C(Cn1ccnc1)N1C[C@@H](O)[C@H](Oc2cccc(F)c2)C1	257241806	HZRAOFGIAXWSRI-ZIAGYGMSSA-N	305.309	0.673	0	40	DCAB	
Cc1ncccc1C(=O)N[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O	257207161	BGPJLSXGBPHHNF-BZUAXINKSA-N	319.405	0.734	0	40	DCAB	
CC(=O)N1CCO[C@@](COc2ccc(F)cc2)(CC(N)=O)C1	585283402	FAXYUJOIKKSGKW-HNNXBMFYSA-N	310.325	0.697	0	40	DCAB	
O=C(Cc1c[nH]c2ncccc12)Nc1ccn([C@H]2CCNC2)n1	548672938	SIDSNTTUHDEVKH-LBPRGKRZSA-N	310.361	1.475	0	40	DCAB	
COc1c(C)c(OC[C@H](O)C(C)(C)O)cc(CO)c1CO	13378135	MAQMWSUGBCIGLJ-ZDUSSCGKSA-N	300.351	0.499	0	40	DCAB	biogenic,in-vitro
Cc1cc(C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)ncc1F	1889134409	DQKBJMTWDYBNGD-AWEZNQCLSA-N	321.352	0.993	0	40	DCAB	
Cc1ccc(C(=O)N2CC[C@@]3(COCC(=O)N(C)C3)C2)cn1	2037984898	QXGFUFFWXMXSOU-INIZCTEOSA-N	303.362	0.711	0	40	DCAB	
COCc1cncc2c1CCN(C(=O)CCS(C)(=O)=O)C2	1565547760	WZMMRQBQLHUYPQ-UHFFFAOYSA-N	312.391	0.547	0	40	DCAB	
Cc1ccc(S(=O)(=O)Nc2nc(C)cc3nnnn23)cc1	1275606	JNUONROAWINIJU-UHFFFAOYSA-N	304.335	0.937	0	40	DCAB	
COCCNC(=O)C(=O)Nc1cccc(N2CCCCC2=O)c1	10221014	MBJJAMNDLMCHBL-UHFFFAOYSA-N	319.361	0.905	0	40	DCAB	
C[C@H](Cn1cccn1)NC[C@H](O)c1ccc(S(C)(=O)=O)cc1	69374187	SBOJXUHRGXPQFQ-DOMZBBRYSA-N	323.418	0.998	0	40	DCAB	
CCOc1cccc(/C=N\NC(=S)NC)c1OCC(=O)O	6965044	KUOBNKMGVHACKE-CHHVJCJISA-N	311.363	0.977	0	40	DCAB	
COc1ccccc1OCC(=O)N[C@@H](C)C(=O)N1CCOCC1	41248207	OYGMEMPTAUAFOQ-LBPRGKRZSA-N	322.361	0.438	0	40	DCAB	
CC(C)OCCCNC(=O)c1c(O)nc2ccccn2c1=O	9830200	ZPVMYMYENGHRPZ-UHFFFAOYSA-N	305.334	0.945	0	40	DCAB	
Cn1c(=O)c2c(nc3n2CCN3c2ccc(F)cc2)n(C)c1=O	3015695	QNFPPOZIBFZEOR-UHFFFAOYSA-N	315.308	0.725	0	40	DCAB	
CS(=O)(=O)N1CCC[C@]2(C[C@@H](Oc3ncccn3)CO2)C1	107228276	POFPGNKXPBVQAB-YPMHNXCESA-N	313.379	0.439	0	40	DCAB	
CC[C@@H](NS(=O)(=O)c1ccc(OC)cc1OC)C(=O)O	35085885	WCSMFDFUVNUWBZ-SECBINFHSA-N	303.336	0.845	0	40	DCAB	
CCOCCCNS(=O)(=O)c1ccc(OC)c(C(N)=O)c1	26747644	XQHIKXMRZYUBLA-UHFFFAOYSA-N	316.379	0.499	0	40	DCAB	
CCCN1CCN(C(=O)Cn2nnc3ccccc3c2=O)CC1	44889978	UASPQHKYABHFGJ-UHFFFAOYSA-N	315.377	0.346	0	40	DCAB	
Cc1noc(CCCC(=O)NCCN2C[C@H](C)O[C@H](C)C2)n1	44939682	KYTQMWWWCPAKOL-TXEJJXNPSA-N	310.398	0.926	0	40	DCAB	
NC(=O)[C@@H]1CCN(C(=O)NC[C@@H]2COc3ccccc3C2)C1	45128399	ZNTBVRANKBHUPT-DGCLKSJQSA-N	303.362	0.755	0	40	DCAB	
CCCc1n[nH]c([C@H]2CN(C(=O)CCn3cncn3)CCO2)n1	76046026	UWARAWFCVQRNSS-LLVKDONJSA-N	319.369	0.339	0	40	DCAB	
CCc1nnc2n1CCN(CCC(=O)Nc1cc(C)on1)C2	69592410	ZLURIEAEUIPSSW-UHFFFAOYSA-N	304.354	0.981	0	40	DCAB	
CC(C)NC(=O)NCc1ccc(C(=O)O[C@@H](C)C(N)=O)cc1	5562288	ZZDLSSUBLNWLHP-JTQLQIEISA-N	307.350	0.925	0	40	DCAB	
C[C@@H]1C[C@@H]1C(=O)N1CC2(C1)OCC[C@H]2COCC(=O)N(C)C	306137055	QKJRRKDUDSCCON-AGIUHOORSA-N	310.394	0.365	0	40	DCAB	
Cc1nc(C)n([C@H]2CCCN(C(=O)[C@@H]3CC(=O)N(C)C3)C2)n1	72235399	DGHSZGZGOCSYLV-OLZOCXBDSA-N	305.382	0.537	0	40	DCAB	
COc1cccc(CC(=O)NC2CCN(CC(N)=O)CC2)c1	71892806	NYQBCMANLGKLKQ-UHFFFAOYSA-N	305.378	0.304	0	40	DCAB	
CN(CCCO)C1CCN(CC(=O)Nc2cccnc2)CC1	83860833	BYHTZQYZVHGLFB-UHFFFAOYSA-N	306.410	0.799	0	40	DCAB	
OCCn1ncc2c(NCCNc3ncccn3)ncnc21	97200374	YNVYBQDWXPIRAY-UHFFFAOYSA-N	300.326	0.133	0	40	DCAB	
Cc1nc(C)c(C)c(N(C)C[C@@H](O)CN2CCN(C)CC2)n1	97228109	LKYRVOQXJRTRLF-OAHLLOKOSA-N	307.442	0.446	0	40	DCAB	
O=C([C@H]1CC(=O)N(c2nccs2)C1)N1CCc2[nH]ncc2C1	84618216	QOWKGYZUQQLSQM-VIFPVBQESA-N	317.374	0.804	0	40	DCAB	
COCCNC(=O)C(=O)Nc1ccccc1C(=O)NC(C)C	408709435	SWESRDYUTMPIIK-UHFFFAOYSA-N	307.350	0.526	0	40	DCAB	
C[C@@H]1CN(CC(C)(C)O)CCN1C(=O)NCc1ccnn1C	187482997	RNQKUANPEUPECS-GFCCVEGCSA-N	309.414	0.407	0	40	DCAB	
CNc1cc([C@@H]2CCN2S(=O)(=O)c2cn(C)cn2)nc(C)n1	72387629	CEWBASZNHAASBV-NSHDSACASA-N	322.394	0.696	0	40	DCAB	
CCCC(=O)N(Cc1ccccc1)c1c(N)[nH]c(=O)n(C)c1=O	39125209	WJDFZSLLZVNCED-UHFFFAOYSA-N	316.361	0.989	0	40	DCAB	
COCCNS(=O)(=O)c1ccc(OC)c(C(N)=S)c1	218302356	QLECRWCGTDXZJH-UHFFFAOYSA-N	304.393	0.254	0	40	DCAB	
O=C(N[C@@H]1C[C@@H](O)[C@@H](CO)C1)[C@@H]1CC(=O)N(c2ccccc2)C1	85469143	OOKPCJYMMATMRP-GUIRCDHDSA-N	318.373	0.288	0	40	DCAB	
CCc1nc(C)cc(N2CCC3(CC2)NC(=O)N(C)C3=O)n1	225823125	XPWZVRYIJNZHHU-UHFFFAOYSA-N	303.366	0.868	0	40	DCAB	
Cc1ccc(O[C@@H]2CCCN(C(=O)c3ccc(=O)[nH]n3)C2)nn1	225459792	ASGMMGCCXYTVAM-LLVKDONJSA-N	315.333	0.552	0	40	DCAB	
CN(CC(=O)O)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]12	230033164	FCDUPOLHSWBTFL-HOTUBEGUSA-N	315.395	0.255	0	40	DCAB	
CCS(=O)(=O)C[C@]1(c2ccccc2C)OC[C@H](CO)O1	96531860	OQBQAAAIIPNLRZ-JSGCOSHPSA-N	300.376	0.990	0	40	DCAB	
CCS(=O)(=O)N1C[C@@H]2COC[C@]2(CNc2ccccn2)C1	96218404	FTZZGTYKUKQVLI-OCCSQVGLSA-N	311.407	0.792	0	40	DCAB	
COCCC(=O)N(C)C[C@]1(O)CCCN(c2cnccn2)C1	257215496	CQJYLALUPKZQBQ-OAHLLOKOSA-N	308.382	0.303	0	40	DCAB	
CO[C@H]1CN(C(=O)c2ccc(N(C)C)nc2)C[C@@H]1CC(N)=O	585276920	DUYLPLCETNCMGG-RYUDHWBXSA-N	306.366	0.110	0	40	DCAB	
CCN(C(=O)c1ccc2c(c1)OCCO2)[C@@H]1COC[C@@H](O)[C@H]1O	585285236	AQLXJQDIHWOKKJ-JMSVASOKSA-N	323.345	0.041	0	40	DCAB	
O=C(c1cnn2cccnc12)N1CC[C@@]2(CCCO2)C(=O)C1	585289897	WSFHFLUJBGHZBK-HNNXBMFYSA-N	300.318	0.694	0	40	DCAB	
O=C(O)[C@@H]1CN(C(=O)COc2ccc(F)cc2F)CCO1	43702077	JJPGCCYVMPXLKN-NSHDSACASA-N	301.245	0.656	0	40	DCAB	
O[C@H](CN1CCOCC1)CN1CCCC[C@H]1Cn1cccn1	69950186	VKGPXTOMZOFCAG-JKSUJKDBSA-N	308.426	0.431	0	40	DCAB	
Cc1nccn1-c1cncc([C@H]2CCCN(CC(N)=O)C2)n1	72355647	LRPIROWEQISOPY-LBPRGKRZSA-N	300.366	0.635	0	40	DCAB	
CNS(=O)(=O)c1cccc(C(=O)/N=c2/sccn2C)c1	104620337	DELCPMNSVLYXOA-WYMLVPIESA-N	311.388	0.736	0	40	DCAB	
Cc1nn(C)c(C)c1S(=O)(=O)NC[C@](C)(O)c1ccco1	96026003	GFOIZINNDWAALQ-ZDUSSCGKSA-N	313.379	0.816	0	40	DCAB	
C[C@@H](Cn1c(=O)oc2ccccc21)NC(=O)CCn1cnnn1	12142050	BCVJEWRVUFHMQW-JTQLQIEISA-N	316.321	0.176	0	40	DCAB	
O=C(O)C[C@@H](SCN1C(=O)c2ccccc2C1=O)C(=O)O	16524361	SHTQLWJOVVACBI-SECBINFHSA-N	309.299	0.901	0	40	DCAB	
Cc1c(C(=O)NCc2cc(=O)[nH]c(N3CCCC3)n2)cnn1C	19553491	SVBAHYQSIIHOPM-UHFFFAOYSA-N	316.365	0.342	0	40	DCAB	
CC(=O)OCc1ccc(CN2C[C@@H]3C[C@@H](O)CN3C[C@H]2C)o1	19575257	POMUFINPAFPRKF-KWCYVHTRSA-N	308.378	0.982	0	40	DCAB	
O=S(=O)(C1CC1)N1CCCN(c2nccn3nccc23)CC1	1889139358	XSBBGPTXXQNJEN-UHFFFAOYSA-N	321.406	0.734	0	40	DCAB	
Cc1nn(C)c(C)c1S(=O)(=O)N1CC(Oc2cccnc2)C1	238840178	HRHAYHHJVGDFDN-UHFFFAOYSA-N	322.390	0.884	0	40	DCAB	
O=C(c1csnn1)N1C[C@H]2CCN(CC3CC3)C(=O)[C@H]2C1	1565540599	RMCZMTCXVFALBA-MNOVXSKESA-N	306.391	0.869	0	40	DCAB	
CCS(=O)(=O)Nc1ccc(CC(=O)N2CCOCC2)cc1	13848887	RJUVKLGOBBNHNT-UHFFFAOYSA-N	312.391	0.850	0	40	DCAB	
Cn1c(=O)n(C)c(=O)n(Cc2csc(-c3ccco3)n2)c1=O	15085295	FFCASHLSUOUOKG-UHFFFAOYSA-N	320.330	0.011	0	40	DCAB	
CN(C)Cc1cnc2n1CCN(CC(=O)N1CCCC1)CC2	2055772856	NJYRTEHLDAKYCN-UHFFFAOYSA-N	305.426	0.425	0	40	DCAB	
O=C(NC[C@@H]1CCCO1)[C@@H]1CC(=O)N(Cc2ccccn2)C1	40505021	BEBWTLSUXDOMHB-OCCSQVGLSA-N	303.362	0.725	0	40	DCAB	
COc1ccc(N2C(=O)C[C@@H](N3CCOCC3)C2=O)c(OC)c1	7213610	CTQASGLJXAJMIF-CYBMUJFWSA-N	320.345	0.668	0	40	DCAB	
Cn1cccc1C(=O)NC(=O)COC(=O)c1ccccc1O	2636601	FYKKUFZSXSJFQW-UHFFFAOYSA-N	302.286	0.844	0	40	DCAB	
CN1C(=O)CO[C@@H]2CN(c3cc(C(F)(F)F)ncn3)C[C@H]21	107801123	YMWREOSUHVMFGI-HTQZYQBOSA-N	302.256	0.541	0	40	DCAB	
O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@@H]3C4C5[C@@]16COC[C@]56[C@H]2[C@@H]43	104287433	PGQKHTSIWXLVNJ-NGKRZAPRSA-N	321.336	0.419	0	40	DCAB	
Cn1ccnc1C1(O)C[C@@H]2CC[C@@H](C1)N2C(=O)[C@@H]1CCCO1	100128721	CDUVAHHUCGSTCL-AVGNSLFASA-N	305.378	0.940	0	40	DCAB	
CCn1nc(C)c(S(=O)(=O)N[C@H]2CN(C)C[C@@H]2C)c1C	76058225	ZJCVWROAHABVOS-CABZTGNLSA-N	300.428	0.748	0	40	DCAB	
Cc1cc(NC(=O)CN2CCO[C@H](Cn3cccn3)C2)n(C)n1	69391350	SZCFFHOSFSEOEH-ZDUSSCGKSA-N	318.381	0.265	0	40	DCAB	
O=C1OCC[C@@H]1N1CCN(S(=O)(=O)Cc2ccccc2)CC1	12790398	CWBMMDPDOIAHQE-AWEZNQCLSA-N	324.402	0.450	0	40	DCAB	
COc1cccc(CN(C[C@@H]2CCCO2)S(N)(=O)=O)c1	64402616	YYJNJWYBXKPABU-ZDUSSCGKSA-N	300.380	0.880	0	40	DCAB	
COc1ccccc1CNC(=O)CN1C[C@@H](C(N)=O)CC[C@@H]1C	69844284	OESQHUFATLYIBF-JSGCOSHPSA-N	319.405	0.897	0	40	DCAB	
C[C@H](OC(=O)C[C@](C)(O)C(F)(F)F)C(=O)N1CCOCC1	71916807	AZOJXLOGQRJYGC-KWQFWETISA-N	313.272	0.480	0	40	DCAB	
CCCNC(=O)Cn1nnc(CN(C)C(=O)c2ccccc2)n1	71916349	DIQFWOFXIFNBQW-UHFFFAOYSA-N	316.365	0.472	0	40	DCAB	
FC(F)c1nnc2ccc(N3CCC[C@@H](c4nnn[nH]4)C3)nn12	97147823	ZJRRNWUMCLAUFE-SSDOTTSWSA-N	321.295	0.959	0	40	DCAB	
O=C(Nc1nnc[nH]1)[C@@H]1COCC(=O)N1Cc1ccccc1	89834830	CJYOBBVOEWSWNU-NSHDSACASA-N	301.306	0.171	0	40	DCAB	
O=C1[C@H](N2CCCC[C@@H]2CN2CCOCC2)CCN1C1CC1	89819038	DWJQRYZIJWZERD-HZPDHXFCSA-N	307.438	0.936	0	40	DCAB	
NS(=O)(=O)C[C@@H]1CCN(C(=O)N[C@@H]2C[C@H]2C(F)(F)F)C1	1548451786	GTRTVFLLCVDYDX-BWZBUEFSSA-N	315.317	0.257	0	40	DCAB	
CCOC(=O)C1=C(C)NC(NN)=N[C@@H]1c1ccc(OC)cc1	33498392	NIAVZTSWPCOYMS-CYBMUJFWSA-N	304.350	0.996	0	40	DCAB	
CCOC[C@@H]1CCS(=O)(=O)C12CN(C(=O)[C@@H]1C[C@@H]1C)C2	306140879	VFZDAKVWGSTIKR-SDDRHHMPSA-N	301.408	0.695	0	40	DCAB	
Cn1nccc1[C@@H]1CCCCN1C(=O)c1ccc(=O)n(C)n1	328786147	KQQTXPNCTLXEBB-ZDUSSCGKSA-N	301.350	0.881	0	40	DCAB	
NCC(=O)N1CCC[C@@H](c2cncc(Nc3ncccn3)n2)C1	72360872	WVFDCMRDQWVAAU-LLVKDONJSA-N	313.365	0.675	0	40	DCAB	
CCN(CC)CCNC(=O)c1cc(C)nc(N2CCOCC2)n1	71195526	NBCSXZULMNEXOB-UHFFFAOYSA-N	321.425	0.693	0	40	DCAB	
O=C(O)c1[nH]c(=O)n(C[C@@H]2CCCO2)c(=O)c1CN1CCCC1	222656857	MAOWGJDDXZRMOK-JTQLQIEISA-N	323.349	0.010	0	40	DCAB	
CCN1CCN(C)C2(CCN(C(=O)[C@@H]3CCCO3)CC2)C1=O	96230042	LXNLGYSMOQEIEN-ZDUSSCGKSA-N	309.410	0.321	0	40	DCAB	
Cc1cccc(CN2CCOC[C@@]3(C2)CN(C)C(=O)CO3)n1	96241189	CCXMSIGHLOQZMZ-INIZCTEOSA-N	305.378	0.450	0	40	DCAB	
COCC(=O)N[C@@H]1CN(Cc2cnn(C)c2)C[C@@H]2CCCO[C@@H]21	97953463	MALKKLVDZCCJSR-LZWOXQAQSA-N	322.409	0.162	0	40	DCAB	
CCS(=O)(=O)C[C@@]1(c2ccc(F)cc2)OC[C@H](CO)O1	96531838	GDIBLLXTYOFEJV-QWHCGFSZSA-N	304.339	0.821	0	40	DCAB	
CS(=O)(=O)N1CCn2c(COCc3cccnc3)nnc2C1	96259063	WUUMGIXAVGCYFA-UHFFFAOYSA-N	323.378	0.165	0	40	DCAB	
O=C(N1CCCC1)N1CCO[C@H]2[C@@H]1CC[C@@H]2Cn1cnnc1	96082678	VVQUGJIQQPKRHR-HZSPNIEDSA-N	305.382	0.973	0	40	DCAB	
CC(C)C(=O)NCC[C@@H]1CN(S(C)(=O)=O)Cc2ccnn21	248176834	WDVLBWUTPFWAAK-LLVKDONJSA-N	314.411	0.362	0	40	DCAB	
Cc1ncncc1C(=O)N[C@@H]1CC[C@@H](n2ccnc2C)[C@@H]1O	257337982	YVHLUFBJLBDTIJ-MGPQQGTHSA-N	301.350	0.784	0	40	DCAB	
C[C@]1(C(=O)Nc2nccs2)CN(S(C)(=O)=O)CCO1	257305453	SQBAKAZCHMROLS-SNVBAGLBSA-N	305.381	0.132	0	40	DCAB	
CCc1nc(CN2CCC[C@H](NCCS(C)(=O)=O)C2)no1	69708230	IJYJFDWLZCQYAZ-NSHDSACASA-N	316.427	0.231	0	40	DCAB	
O=C(c1cnccn1)N1CCCSC[C@H]1CN1CCOCC1	90609129	SPHNMKHLRJRTIU-CYBMUJFWSA-N	322.434	0.757	0	40	DCAB	
Cc1nn(C)c(C)c1S(=O)(=O)NC[C@@](C)(O)c1ccco1	96026004	GFOIZINNDWAALQ-CYBMUJFWSA-N	313.379	0.816	0	40	DCAB	
COCC(=O)N1CC[C@H](c2cc(=O)[nH]c(-c3ccccn3)n2)C1	19592719	ZJHBAIDYNQKBRS-NSHDSACASA-N	314.345	0.794	0	40	DCAB	
Cn1cnc2c(N3C[C@H]4CN(c5ncccn5)C[C@H]4C3)ncnc21	1888897292	ORBYLXVIIJOTPI-TXEJJXNPSA-N	322.376	0.726	0	40	DCAB	
O=C([C@@H]1CN(c2ccc(Cl)cn2)CCO1)N1CCOCC1	1889096404	XIZOQZWYROVEAO-LBPRGKRZSA-N	311.769	0.799	0	40	DCAB	
CCn1nccc1C(=O)N1CC[C@@H]2OCC(=O)N(C)C[C@H]2C1	2037984464	BVNXYWRHFCPSQQ-AAEUAGOBSA-N	306.366	0.222	0	40	DCAB	
Cc1cc(=O)n(CC(=O)N2CCN(CC(F)(F)F)CC2)cn1	1848624649	ISWDWLLXVNPUIX-UHFFFAOYSA-N	318.299	0.258	0	40	DCAB	
Cc1cc(=O)n2ncnc2n1C[C@H](O)COc1ccc(F)cc1	40498026	KYCQWFDPWOYAFN-LBPRGKRZSA-N	318.308	0.778	0	40	DCAB	
Cc1cccc(C)c1OC[C@H](O)CN[C@@H]1CCS(=O)(=O)C1	32230025	RHYBOLJDONTVES-ZIAGYGMSSA-N	313.419	0.820	0	40	DCAB	
C[C@@H]1CN(C(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)C[C@@H](C)O1	21276820	GKUPSWCTPRNJAP-LPWJVIDDSA-N	306.362	0.573	0	40	DCAB	
CC1(C)[C@@H]2CC[C@]1(C)[C@H](OC[C@H](O)CN(CCO)CCO)C2	101213826	YFIFEYBQMMKHOO-KCYZZUKISA-N	315.454	0.865	0	40	DCAB	
Cc1nc(CN2CC[C@@H]3[C@H]2CC(=O)N3CC(=O)N(C)C)cs1	107800304	GGSHRTDJOZTWFY-CHWSQXEVSA-N	322.434	0.715	0	40	DCAB	
NS(=O)(=O)CC1CCN(C[C@@H](O)c2ccccc2F)CC1	89991717	CNCWRNQNJBMIPR-CQSZACIVSA-N	316.398	0.860	0	40	DCAB	
COCCN1C[C@H](C(=O)NCc2ccnc(N(C)C)c2)CC1=O	47539782	JDTWVFVFQZIPSP-CYBMUJFWSA-N	320.393	0.259	0	40	DCAB	
O=C(CNC(=O)c1cccs1)NCc1nnc2ccccn12	7898669	MPMWUCKTMAIKKT-UHFFFAOYSA-N	315.358	0.837	0	40	DCAB	
C[C@H]1CN(C(=O)Cn2nnc3ccccc3c2=O)C[C@@H](C)O1	12599582	JZUKNUXCOOFPPF-PHIMTYICSA-N	302.334	0.427	0	40	DCAB	
Cc1cccc(OC[C@H](O)CNC(=O)c2ccc(=O)[nH]c2)c1	57438586	ANRFFPNJBNCAOS-CYBMUJFWSA-N	302.330	0.853	0	40	DCAB	
Cc1cc(C(F)F)nn1CC(=O)N[C@@H](C)CN1CCOCC1	22239209	JNXMXOWXEAASNA-JTQLQIEISA-N	316.352	0.966	0	40	DCAB	
Cc1n[nH]c([C@@H]2CN(C(=O)c3ccn(C)c(=O)c3)CCO2)n1	76045183	YHUIASCYVQYEPB-NSHDSACASA-N	303.322	0.026	0	40	DCAB	
CCOC(=O)[C@H]1CCCCN1S(=O)(=O)N1CCOC[C@@H]1C	58217345	WGZNJDPEWORVDF-NWDGAFQWSA-N	320.411	0.370	0	40	DCAB	
O=C(NCc1cccnc1-n1cncn1)NC1CCC(O)CC1	44947092	YJERGUIDOIRRKU-UHFFFAOYSA-N	316.365	0.765	0	40	DCAB	
COC(=O)c1cccc(OCCn2cnnc2[S@@](C)=O)c1	58417993	AZQLDTQZDRXIRT-NRFANRHFSA-N	309.347	0.881	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NC1CCN(C2CC2)CC1	29094364	NPIUEVLVAAJIRB-UHFFFAOYSA-N	320.393	0.047	0	40	DCAB	
CCCC(=O)NNC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3	17067889	NUGWAOPJQCTQFD-UHFFFAOYSA-N	314.345	0.904	0	40	DCAB	
Cn1cc([C@@H]2C[C@H]2C(=O)N2CCN(c3ncccn3)CC2)cn1	65523222	KSRFRVWLOYZLSV-UONOGXRCSA-N	312.377	0.662	0	40	DCAB	
NC(=O)NC(=O)CCN1CCC[C@H]1c1nnc2n1CCCCC2	72291805	LXCYLGUWPJALRX-NSHDSACASA-N	320.397	0.726	0	40	DCAB	
O=C([C@H]1CC(=O)N(C2CC2)C1)N1CCC[C@H](n2cncn2)C1	72234814	SXQMOJCTXXRBHE-AAEUAGOBSA-N	303.366	0.453	0	40	DCAB	
O=C1NCCCC[C@@H]1NCc1cnc(N2CCOCC2)nc1	71816993	WPIJATHXMCJGEZ-ZDUSSCGKSA-N	305.382	0.072	0	40	DCAB	
COC(=O)c1c(C)[nH]c(C(=O)NCC(=O)N2CCCC2)c1C	9678064	NGBXEAAHVJALNF-UHFFFAOYSA-N	307.350	0.770	0	40	DCAB	
CS(=O)(=O)c1ncc(OCC(=O)N2CCCCCC2)cn1	95941599	AIVQTXZLDUQMAN-UHFFFAOYSA-N	313.379	0.662	0	40	DCAB	
CC(C)NC(=O)COC(=O)c1ccc(=O)n(-c2ccccc2)n1	31283602	FPLLJKPDVRJOEV-UHFFFAOYSA-N	315.329	0.914	0	40	DCAB	
CCS(=O)(=O)[C@H]1[C@H](c2ccc(OC)cc2)C1(CO)CO	218086134	DJAFARYWRFBDME-STQMWFEESA-N	300.376	0.567	0	40	DCAB	
O=C(c1ccccc1)N1CC(CS(=O)(=O)N2CCOCC2)C1	521398271	UAHXEPSETQSFKO-UHFFFAOYSA-N	324.402	0.421	0	40	DCAB	
COc1ccccc1C[C@@H]1CCCN1C(=O)Cn1cnnn1	79320784	BTMXJQRCLHGAQL-ZDUSSCGKSA-N	301.350	0.915	0	40	DCAB	
Cn1ccnc(N2CCN(CC[C@H]3CCCNC3)CC2)c1=O	571807091	ULPKBZYKNYTKTQ-CQSZACIVSA-N	305.426	0.292	0	40	DCAB	
Cc1cc(C(=O)N2C[C@@H]3COC[C@]3(c3nnc(C)o3)C2)on1	96110115	VDQFOZNCNDXMAL-QMTHXVAHSA-N	304.306	0.715	0	40	DCAB	
CCOC(=O)CSc1cnn(CC(N)=O)c(=O)c1Cl	233976811	VOZMVHUSIPOUKP-UHFFFAOYSA-N	305.743	0.037	0	40	DCAB	
O=C(C[C@]12COC[C@H]1CN(CC1CCC1)C2)N1CCOCC1	96206408	RCFFBUFBYXYCSU-WBVHZDCISA-N	308.422	0.984	0	40	DCAB	
COc1ccccc1CNC(=O)CCC(=O)N1CCNC(=O)C1	95475044	URVCXKBGDMIKCQ-UHFFFAOYSA-N	319.361	0.050	0	40	DCAB	
O=C(NC1CC1)N1Cc2nccn2C[C@H](CN2CCOCC2)C1	96188525	ZDSDPSIZTVZOAL-ZDUSSCGKSA-N	319.409	0.519	0	40	DCAB	
COc1cccc(CC(=O)N2CCN(C)C[C@@H](C(N)=O)C2)c1	257327778	XCSAFIOESPDFHQ-CYBMUJFWSA-N	305.378	0.113	0	40	DCAB	
CC(C)CN1CCN2[C@@H](C1)CN(S(C)(=O)=O)CC2(C)C	253409253	ZVGUTUMRGXUEOV-ZDUSSCGKSA-N	303.472	0.682	0	40	DCAB	biogenic,in-vitro
COCC(=O)NCCNS(=O)(=O)c1ccc(F)cc1F	390835142	DODQRUNMLMMIBD-UHFFFAOYSA-N	308.306	0.006	0	40	DCAB	
COc1cccc(N2C(=O)C[C@@H](SC[C@H](N)C(=O)O)C2=O)c1	16899777	MTPOCQLTBXLKLD-WDEREUQCSA-N	324.358	0.472	0	40	DCAB	
CCn1c(=O)oc2cc(S(=O)(=O)NCCCO)ccc21	19936717	JEMAFKOJGIVZOW-UHFFFAOYSA-N	300.336	0.275	0	40	DCAB	
O=C(Cc1ccc2c(c1)CCCC2)N[C@@H]1COC[C@@H](O)[C@H]1O	643585080	IJHMIAUCFOJIQX-INMHGKMJSA-N	305.374	0.345	0	40	DCAB	
COc1cc(N2CCN(c3ncc(F)cn3)CC2=O)ccn1	1888860374	PAOZNCFZQXQHQR-UHFFFAOYSA-N	303.297	0.873	0	40	DCAB	
O=C([C@@H]1CC(=O)N(C2CC2)C1)N1CCN(c2cnccn2)CC1	25344317	LUZZENJGEYJHFE-GFCCVEGCSA-N	315.377	0.136	0	40	DCAB	
CN1CCCC[C@@]2(CN(C(=O)Cc3ccccn3)CCO2)C1=O	2037984645	IEVOMDXOOYUNNI-QGZVFWFLSA-N	317.389	0.864	0	40	DCAB	
Cn1nccc1S(=O)(=O)N1CC[C@@H](C(=O)O)C(F)(F)C1	289549728	CXVQUQVHEYXGMK-ZETCQYMHSA-N	309.294	0.151	0	40	DCAB	
O=C(NC1CC1)C1=NOC2(CCN(C(=O)C3(F)CC3)CC2)C1	1565544971	VDFFLBKHDCYURO-UHFFFAOYSA-N	309.341	0.905	0	40	DCAB	
CNC(=O)[C@@]1(n2cccn2)CCCN(C(=O)c2cccn2C)C1	2055771560	IGJVUUNWJJZLCJ-MRXNPFEDSA-N	315.377	0.599	0	40	DCAB	
O=C(NCCN1CCOCC1)C(=O)Nc1cccc(Cl)c1	19831306	UYNVOTXCYFLTET-UHFFFAOYSA-N	311.769	0.727	0	40	DCAB	
Cc1nnc(CNC(=O)[C@H](C)n2nnc3ccccc3c2=O)o1	42382872	YENIFWJASFSVLW-QMMMGPOBSA-N	314.305	0.360	0	40	DCAB	
CC[C@H](C)NC(=O)Cn1nc(-n2nc(C)cc2C)ccc1=O	40286420	QRVPBFINMDVMHE-JTQLQIEISA-N	303.366	0.961	0	40	DCAB	
O=C(CN1CCCC1=O)NCCc1ccc2c(c1)OCCO2	31352279	MSHWLTBBUQEUBB-UHFFFAOYSA-N	304.346	0.739	0	40	DCAB	
O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1nccs1	100788054	OHAMBZMZSMOFBZ-UUTMEEIUSA-N	303.343	0.889	0	40	DCAB	
CC(=O)NC(=O)c1nnn(Cc2ccccc2)c1NC(C)=O	111731	LOEJVFKTIRGMJK-UHFFFAOYSA-N	301.306	0.561	0	40	DCAB	
CC1CCC(NC(=O)C[C@H]2CCS(=O)(=O)C2)(C(=O)O)CC1	36870768	ZVEAHXGOOWMVJP-IQLKVPPVSA-N	317.407	0.961	0	40	DCAB	
COC(=O)N1C[C@H](N2CCCCC2)[C@H](O)CN1C(=O)OC	1275873	MMZZRSKYKIOHML-WDEREUQCSA-N	301.343	0.267	0	40	DCAB	
CS(=O)(=O)N1CCCN(c2cc(Cl)nc(N)n2)CC1	32779225	FTEOOPHPCOUJGR-UHFFFAOYSA-N	305.791	0.184	0	40	DCAB	
CC(=O)O[C@@H]1[C@@H]([C@@H]2COC(=S)O2)O[C@H]2OC(C)(C)O[C@@H]21	4933581	LASRVJJVNCSBHU-CHHOWFRJSA-N	304.320	0.495	0	40	DCAB	
O=C(NCc1ccc(N2CCOCC2)nc1)c1ccc(O)nc1	22283193	XKGQMBXHONGZSR-UHFFFAOYSA-N	314.345	0.949	0	40	DCAB	
NC(=O)C1(CNC(=O)NCCc2ccc(F)cc2)CCOCC1	43024116	PVZWQUPABLAIDU-UHFFFAOYSA-N	323.368	0.950	0	40	DCAB	
CN(CC(=O)O)S(=O)(=O)c1ccc2c(c1)OCCCO2	12505725	JGVGNJOKUPLOAU-UHFFFAOYSA-N	301.320	0.553	0	40	DCAB	
CCc1noc(CN2CCC[C@H]([C@@]3(C)NC(=O)N(C)C3=O)C2)n1	76058742	DKSFSXHWJAYWIM-ZUZCIYMTSA-N	321.381	0.784	0	40	DCAB	
C[C@H](Cn1cccn1)NS(=O)(=O)c1ccc(C(=O)O)cc1	35275766	TUEIPMHTDAGGRN-SNVBAGLBSA-N	309.347	0.948	0	40	DCAB	
C[C@@H]1CN(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)CCO1	11495336	XBLQMXQQMWBOOK-LLVKDONJSA-N	312.391	0.798	0	40	DCAB	
O=C(N1CCCCC1)N1CCN(c2cncc3nnnn23)CC1	48354988	QKHBRIAZHLMVCM-UHFFFAOYSA-N	316.369	0.247	0	40	DCAB	
CC(C)(CNC(=O)CNC(=O)c1ccco1)N1CCOCC1	12973716	ZMCZGKUJKLXENV-UHFFFAOYSA-N	309.366	0.236	0	40	DCAB	
O=C(CN1CCc2c(ncn2C2CC2)C1)NC1CCOCC1	69386863	CHOBQRJERNFAMR-UHFFFAOYSA-N	304.394	0.871	0	40	DCAB	
Cn1nc(C(=O)N2CCC(C(=O)O)CC2)c2ccccc2c1=O	13167199	LZZIYNARMJTRRD-UHFFFAOYSA-N	315.329	0.870	0	40	DCAB	
COc1ccnc(N2CCN(C(=O)[C@H](C)OCC3CC3)CC2)n1	64736441	ATLCEIBVLWHZFP-LBPRGKRZSA-N	320.393	0.949	0	40	DCAB	
O=[P@](O)(NS(=O)(=O)c1ccccc1)N1CCOCC1	5304924	CTDFHAAKVVIKKF-UHFFFAOYSA-N	306.280	0.398	0	40	DCAB	
C[C@@H](CC(=O)N1CCOCC1)NCCc1nnc2ccccn12	14185210	MEYIEOQXDDGRLJ-ZDUSSCGKSA-N	317.393	0.499	0	40	DCAB	
CCNc1nc(OCC(F)(F)F)nc(N2CCNCC2)n1	4603892	DKPJWDUDMQNRHA-UHFFFAOYSA-N	306.292	0.654	0	40	DCAB	
CC[C@@]1(c2ccc(OC)cc2)NC(=O)N(CCC(N)=O)C1=O	15246846	PVYNYQJTHWHAEX-HNNXBMFYSA-N	305.334	0.728	0	40	DCAB	
CCS(=O)(=O)CCN1CCO[C@@H](c2nc(C(C)C)n[nH]2)C1	78892734	MBATYOKGBJIGMP-LLVKDONJSA-N	316.427	0.736	0	40	DCAB	
CC(C)c1nnc2n1CCN(C(=O)[C@H]1CC(=O)N(C3CC3)C1)C2	71864902	OJHSMNDMEBSSMV-NSHDSACASA-N	317.393	0.755	0	40	DCAB	
CCCCS[C@@H](C)C(=O)N1CCN(S(N)(=O)=O)CC1	71896128	DHJIEMLOZLEBOR-JTQLQIEISA-N	309.457	0.256	0	40	DCAB	
O=C1NC(=O)[C@@]2(CCN(C(=O)C3(c4cccc(F)c4)CC3)C2)N1	72290638	IZVDUWONKWYAHF-INIZCTEOSA-N	317.320	0.668	0	40	DCAB	
CCOC[C@H]1CCS(=O)(=O)C12CN(C(=O)[C@@H]1CCOC1)C2	306128012	GNQNZKYNDJSMRQ-VXGBXAGGSA-N	317.407	0.075	0	40	DCAB	
CC(C)n1nnnc1CNC(=O)c1ccc2c(c1)OCCO2	72239344	PMKMVYNVYGKLKL-UHFFFAOYSA-N	303.322	0.955	0	40	DCAB	
O=C1CN(c2ccccc2NC(=O)c2ccc[nH]c2=O)CCN1	49027200	MJPIOARBCYHZIU-UHFFFAOYSA-N	312.329	0.563	0	40	DCAB	
CCCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(C3CCC3)C2)C1=O	225380220	OYOOBDGDVSVMOS-KGLIPLIRSA-N	321.421	0.197	0	40	DCAB	biogenic,in-vitro
O=C([C@H]1COC[C@H]2CN(Cc3ccco3)C[C@H]21)N1CCOCC1	96040715	KWRUUGWVWPPJQM-BMFZPTHFSA-N	320.389	0.833	0	40	DCAB	
O=C(c1ccccn1)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1	96054442	FXRQSYFPARLPBU-KGLIPLIRSA-N	311.345	0.601	0	40	DCAB	
O=C(NC[C@@H]1CC2(CO1)CN(c1ncccn1)C2)C1CCC1	96239529	IWCASJKRFBWWAT-ZDUSSCGKSA-N	302.378	0.988	0	40	DCAB	
O=C(O)CN1CCC[C@@]2(C[C@@H](Nc3ncc(F)cn3)CO2)C1	96223720	OWZLOSMBRUCEMQ-BXUZGUMPSA-N	310.329	0.736	0	40	DCAB	
CN(C=C1C(=O)NC(=S)NC1=O)c1ccccc1C(=O)O	95470952	GTBHEVZQIPOKOK-UHFFFAOYSA-N	305.315	0.236	0	40	DCAB	
Cc1c[nH]c([C@H]2COCCN2S(=O)(=O)c2cn(C)cn2)n1	257248862	JFNGFYRPHWPUDR-SNVBAGLBSA-N	311.367	0.214	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(=O)c2ccc(F)cc2)CCN1C(C)=O	257258768	KVLKIBATFSLOSX-ZDUSSCGKSA-N	307.325	0.245	0	40	DCAB	
CC(C)N1CCN(C(=O)CCOc2ccccc2)[C@H](C(N)=O)C1	257209411	BQGJYQNBALNYNE-HNNXBMFYSA-N	319.405	0.862	0	40	DCAB	
Cc1cc(NC(=O)COc2ccc(-n3cccn3)nn2)no1	90607737	BSNRVNJHNDFEQU-UHFFFAOYSA-N	300.278	0.976	0	40	DCAB	
Cn1cc(CN2C[C@H](c3ccc(F)cc3)[C@@H](O)[C@H]2CO)cn1	585293525	YSUQWNAXRYRAFO-BZUAXINKSA-N	305.353	0.880	0	40	DCAB	
CCCn1nnnc1CN1C(=O)N[C@](C)(c2ccco2)C1=O	58065344	HUPIBLXQFLKDGF-CYBMUJFWSA-N	304.310	0.643	0	40	DCAB	
COCCOc1ccc(NC(=O)[C@@H](C)S(C)(=O)=O)cn1	58158930	CQZDDWNPQAQCRB-SECBINFHSA-N	302.352	0.478	0	40	DCAB	
CN1CCO[C@H](CNCc2cn(C)nc2-c2cccnc2)C1	65624313	IKHFDALCTIDJFZ-OAHLLOKOSA-N	301.394	0.902	0	40	DCAB	
Cc1nn(C)c(C)c1S(=O)(=O)NC[C@@H](O)c1cccn1C	96025750	OBQAEFWCEKZBDQ-GFCCVEGCSA-N	312.395	0.387	0	40	DCAB	
CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](Sc2ccccc2)[C@H]1O	12483349	RJMNRPXWNFKIRA-RKQHYHRCSA-N	324.402	0.951	0	40	DCAB	biogenic,in-vitro
COc1cc(N2CCN(c3cc(OC)ncn3)CC2=O)ccn1	1888866855	ITTDJZOTPIYZGZ-UHFFFAOYSA-N	315.333	0.742	0	40	DCAB	
Cn1nnc2c1[C@H](COCC1CC1)CN(C(=O)c1cc[nH]n1)C2	2055747706	MZESVESNSVOKBJ-NSHDSACASA-N	316.365	0.704	0	40	DCAB	
OCCN1CCN(C[C@H](O)COC[C@H]2C[C@H]3CC[C@H]2C3)CC1	106219900	SHXPZYFBFXCBKJ-NXOAAHMSSA-N	312.454	0.410	0	40	DCAB	
Cc1ccsc1[C@H](O)CNS(=O)(=O)c1cnn(C)c1	206699574	MSGHOGKCHCDRTG-SNVBAGLBSA-N	301.393	0.802	0	40	DCAB	
O=C(Cn1ncccc1=O)Nc1cnn(C[C@@H]2CCCCO2)c1	390827431	HCADQXOSHWBBMO-ZDUSSCGKSA-N	317.349	0.648	0	40	DCAB	
C[C@@H](O)CN1CC2=C(C1=O)[C@H](c1ccccc1F)NC(=O)N2	11665677	XSMYZHFBRMLSQG-OQPBUACISA-N	305.309	0.657	0	40	DCAB	
O=C1C[C@H](C(=O)NCc2nnc3n2CCC3)c2ccccc2N1	40481101	MSVNYIWBSCDUNF-NSHDSACASA-N	311.345	0.967	0	40	DCAB	
COC(=O)[C@@H](NC(=O)Cn1cnc2ccccc2c1=O)C(C)C	32123934	JOTOAFFXBMONAF-AWEZNQCLSA-N	317.345	0.710	0	40	DCAB	biogenic
COc1cc(NC(=O)Cn2ccc(=O)[nH]c2=O)cc(OC)c1	29490371	LDLRSEDTSNQMOO-UHFFFAOYSA-N	305.290	0.193	0	40	DCAB	
CS(=O)(=O)N1CCC(NC(=O)CC[C@@H]2CCCO2)CC1	46333547	RHUDSOGHVCPNRC-LBPRGKRZSA-N	304.412	0.486	0	40	DCAB	
C[C@@H](C(=O)N1CCN(c2ccccc2O)CC1)n1cncn1	75694407	NHSNYESFRURECR-LBPRGKRZSA-N	301.350	0.894	0	40	DCAB	
Cc1cc(NC(=O)CN2CCc3nn(C)c(=O)cc3C2)no1	76064647	OLCHKWNJRAOQSL-UHFFFAOYSA-N	303.322	0.074	0	40	DCAB	
CC(C)C[C@@H](NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1)C(=O)O	37430806	URGHFUFHRSJKIK-GHMZBOCLSA-N	320.411	0.274	0	40	DCAB	
Cc1noc([C@@H](C)N2CC[C@@]3(C2)NC(=O)N(C(C)C)C3=O)n1	107354364	MEPKGGHBKYYOGE-OTYXRUKQSA-N	307.354	0.844	0	40	DCAB	
COC(=O)C1CCN(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)CC1	35177059	PZXWYNAXPXMQJD-GHMZBOCLSA-N	320.411	0.225	0	40	DCAB	
CCNC(=O)CN(c1ccccc1OCC)S(C)(=O)=O	22273386	IWBUTXDTQDUDKT-UHFFFAOYSA-N	300.380	0.987	0	40	DCAB	
NS(=O)(=O)c1ccc(CCC(=O)NC[C@@H]2CCCO2)cc1	105716009	BUJLYZSWFHDWGO-LBPRGKRZSA-N	312.391	0.562	0	40	DCAB	
CCNC(=O)NC1CCC(OC(=O)C2=NN(C)C(=O)CC2)CC1	58282384	QFEIDOAKAKZOFI-UHFFFAOYSA-N	324.381	0.768	0	40	DCAB	
CCn1c(=O)n(CC(=O)O)c(=O)c2c3c(cnc21)C(=O)CCC3	22610547	JYMQZQOPTZCWTM-UHFFFAOYSA-N	317.301	0.182	0	40	DCAB	
Cn1cc(S(=O)(=O)NCCNC(=O)Cc2ccccc2)cn1	58265771	IHENFFRECOTHDV-UHFFFAOYSA-N	322.390	0.057	0	40	DCAB	
C[C@H](Cc1ccc(Cl)cc1)NC(=O)Cn1ccc(=O)[nH]c1=O	44939093	ONXMPFKLSNODNM-SNVBAGLBSA-N	321.764	0.937	0	40	DCAB	
CCNC(=O)CNC(=O)c1ccc(N2C[C@@H](C)O[C@H](C)C2)nc1	44915674	OVHNCUXMRQCGCO-VXGBXAGGSA-N	320.393	0.561	0	40	DCAB	
Cc1c(C(=O)N2CCC(CN3CCOCC3)CC2)cnn1C	48481160	SKOQCLQXTPJNMV-UHFFFAOYSA-N	306.410	0.913	0	40	DCAB	
CCN1CCN(c2ccc(S(=O)(=O)NCC3CC3)cn2)CC1	69951769	IZZXLVRFUPMEBP-UHFFFAOYSA-N	324.450	0.912	0	40	DCAB	
O=C1NCCN(Cc2ccoc2)[C@H]1CC(=O)N1CCSCC1	64609928	YTDHATLHXQDCNE-ZDUSSCGKSA-N	323.418	0.546	0	40	DCAB	
O=C(NCCCO)[C@@H]1CCCN(c2ncnc3[nH]cnc23)C1	8791924	KYMRZDITJWISAV-SNVBAGLBSA-N	304.354	0.068	0	40	DCAB	biogenic
O=C1CN(NC(=O)COc2cc(Cl)ccc2Cl)C(=O)N1	9452901	RODBWCXUNITYBM-UHFFFAOYSA-N	318.116	0.955	0	40	DCAB	
Cc1cc(C(=O)NC[C@H](Cc2ccc(F)cc2)C(N)=O)n(C)n1	71841505	PBSOYLSTDXJTME-LBPRGKRZSA-N	318.352	0.942	0	40	DCAB	
O=C(NC1CC1)c1nnc2n1C[C@@H]1CN(C3CCC3)C[C@@H]1C2	306143241	XWYCYEUNLVRCCM-QWRGUYRKSA-N	301.394	0.827	0	40	DCAB	
CC[C@H]1CN(C(=O)Cn2cc(C)cn2)C[C@H]1N1CCOCC1	84735926	PLAQNNJGVCEGRN-LSDHHAIUSA-N	306.410	0.761	0	40	DCAB	
O=C(C[C@H]1NC(=O)NC1=O)NCc1ncc(-c2ccccc2)o1	97907393	HGYYZTNEJUNFDA-SNVBAGLBSA-N	314.301	0.556	0	40	DCAB	
CCCOC(=O)CCNC(=O)c1nc2ccccc2c(=O)[nH]1	75134056	VUIRIMFCUVDHPO-UHFFFAOYSA-N	303.318	0.996	0	40	DCAB	
CNC(=O)[C@@H]1COC2(CN(C(=O)C3=CCCCC3)C2)CN1C	306123879	AZJKIKHTJHRIMG-ZDUSSCGKSA-N	307.394	0.144	0	40	DCAB	
O=C1CN(Cc2nnnn2-c2ccc(OC(F)F)cc2)CCN1	60463716	SDTITLNUEJTHJW-UHFFFAOYSA-N	324.291	0.196	0	40	DCAB	
CCn1ncc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c1C(N)=O	36611026	VMTXQRYHOLQDEX-DTWKUNHWSA-N	308.338	0.831	0	40	DCAB	
COCCc1nnc(SCCN2C[C@H](C)O[C@@H](C)C2)n1N	521395175	UEKIAJNJXFJYER-QWRGUYRKSA-N	315.443	0.382	0	40	DCAB	
COC(=O)c1nnn(Cc2ccc(OC)cc2)c1C(=O)OC	39933018	OHXSIGBKWOVIGV-UHFFFAOYSA-N	305.290	0.908	0	40	DCAB	
CC(C)N1CCN(CCCn2ccnc2S(C)(=O)=O)CC1	188321108	JUJNPCNLSDLPSM-UHFFFAOYSA-N	314.455	0.703	0	40	DCAB	
C[C@@H](O)CNc1cc(N2CCCc3c(cnn3C)C2)ncn1	567239761	AJCQPVMLOHTYNI-LLVKDONJSA-N	302.382	0.956	0	40	DCAB	
CNS(=O)(=O)c1ccc2c(c1)CCN2Cc1cncn1C	191546581	JJUKKTFUPGUTLF-UHFFFAOYSA-N	306.391	0.891	0	40	DCAB	
c1cncc(N2CCCn3nnc(CN4CCOCC4)c3C2)c1	96259619	QBHJHYLNIUJKSE-UHFFFAOYSA-N	314.393	0.916	0	40	DCAB	
Cc1nnc(N2C[C@@H]3COC[C@]3(C(=O)N3CCCC3)C2)s1	96215144	YDLDEDCJPGALCW-BXUZGUMPSA-N	308.407	0.922	0	40	DCAB	
CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1cscn1)C2=O	92046083	IFNZZKPHRJMBCW-GXSJLCMTSA-N	315.420	0.526	0	40	DCAB	
O=C(NCC1CC1)[C@@H]1CN(c2ccncn2)C[C@H]2OCC[C@H]21	96038851	PLTFDXJPGGGDBB-BFHYXJOUSA-N	302.378	0.844	0	40	DCAB	
O[C@]12CCNC[C@H]1CN(Cc1ccc(-c3nnn[nH]3)cc1)CC2	91781678	AJQBKPCVZYPMEJ-HOCLYGCPSA-N	314.393	0.413	0	40	DCAB	
CS(=O)(=O)C[C@]1(c2cccc(Cl)c2)OC[C@H](CO)O1	96531634	GFEUGMOEACHTNY-RYUDHWBXSA-N	306.767	0.945	0	40	DCAB	
CCS(=O)(=O)C[C@@]1(c2ccccc2C)OC[C@H](CO)O1	96531861	OQBQAAAIIPNLRZ-GXTWGEPZSA-N	300.376	0.990	0	40	DCAB	
O=C(c1ccon1)N1CCOC[C@](O)(COc2ccccc2)C1	585269022	HWXUCOKUGBUOPK-INIZCTEOSA-N	318.329	0.957	0	40	DCAB	
O=C(Cc1ccccc1)N1CC[C@](O)(CN2CCCC2)[C@@H](O)C1	585282170	BIMIHMWRJUUPIB-WMZOPIPTSA-N	318.417	0.649	0	40	DCAB	
O=C(CN1CCN(C[C@H](O)c2ccco2)CC1)N1CCCC1	85436878	GPNDMUWPKWWCIW-AWEZNQCLSA-N	307.394	0.553	0	40	DCAB	
CC(C)(C)c1cn(C[C@H]2OC[C@H](O)[C@H]2NC2CCOCC2)nn1	1549162225	RWWIQVLKBISIAW-GZBFAFLISA-N	324.425	0.473	0	40	DCAB	
Cn1c(=O)c2[nH]c(-[n+]3ccc4ccccc4c3)nc2n(C)c1=O	17064354	NAWZDTXEFREIRT-UHFFFAOYSA-O	308.321	0.390	0	40	DCAB	
COc1ccccc1NC(=O)CCN1CCN(CCO)CC1	19889767	STIVAYDJCRXXSJ-UHFFFAOYSA-N	307.394	0.634	0	40	DCAB	
CCOc1ncccc1C(=O)N(CC)C[C@@H]1COC[C@@H](O)[C@H]1O	643551062	GUNGSRLSHSWKLO-BNOWGMLFSA-N	324.377	0.311	0	40	DCAB	
C[C@@H]1CN(C(=O)C[C@@H]2CSc3nccc(=O)n32)C[C@@H](C)O1	14030936	CEHKDKGCFYOZBU-GMTAPVOTSA-N	309.391	0.916	0	40	DCAB	
c1cnc(N2C[C@@H]3CN(c4ccc5nncn5n4)C[C@H]3C2)nc1	1888897492	JCJQBPNSYGVHMB-RYUDHWBXSA-N	308.349	0.487	0	40	DCAB	
Cc1cn([C@@H]2CN(C3CCOCC3)CC[C@@]2(C)O)c(=O)nc1O	2037849970	YRKOWCAZEVYMRU-CZUORRHYSA-N	323.393	0.434	0	40	DCAB	
CN(c1ncnc2c1CCC2)C1CN(c2ccc3nncn3n2)C1	585592555	IQGYQXLRCLIWIL-UHFFFAOYSA-N	322.376	0.728	0	40	DCAB	
CS(=O)(=O)N1CCC(Cn2nc(C3CC3)ccc2=O)CC1	585502773	NVRGHLURUGMYSA-UHFFFAOYSA-N	311.407	0.792	0	40	DCAB	
O=C(NC1CC1)[C@H](c1ccccc1)N1CCN(CCO)CC1	69778013	UMPMCTISIMDQSE-INIZCTEOSA-N	303.406	0.616	0	40	DCAB	
Cc1noc([C@@H]2CCCN(Cc3nc(N)nc(N(C)C)n3)C2)n1	69705917	HLBVRIMHVRYLAB-SNVBAGLBSA-N	318.385	0.591	0	40	DCAB	
CSCC[C@H]1NC(=O)N(CC(=O)N[C@H](C)C(C)C)C1=O	20823637	MGBWCHCVSRQOHR-NXEZZACHSA-N	301.412	0.821	0	40	DCAB	
CC1(C)[C@H]2CC[C@]1(C)[C@H](NC(=O)COCCOCC(N)=O)C2	1635153	IRNKFZWRARRMNB-HWWQOWPSSA-N	312.410	0.836	0	40	DCAB	
CCCCOc1ccc(C(=O)NCC(=O)NCC(=O)O)cc1	1839017	YRYXHBXMCNGGOV-UHFFFAOYSA-N	308.334	0.796	0	40	DCAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C=O)CC2)cc1	6296011	CBIOOYHALPIRSA-UHFFFAOYSA-N	311.363	0.108	0	40	DCAB	
C[C@H](Cn1ccnc1)NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1	42536256	ASXWVLPQBPUIDP-NEPJUHHUSA-N	314.411	0.059	0	40	DCAB	
O=C1CN(C(=O)Nc2nnc(-c3ccccn3)s2)CCN1	47789518	NXUMKAUFLUDILA-UHFFFAOYSA-N	304.335	0.564	0	40	DCAB	
O=C(CNC(=O)c1ccc2c(c1)OCO2)NC1=NCCS1	12567834	DFDDSFCBYRTTBC-UHFFFAOYSA-N	307.331	0.364	0	40	DCAB	
CC(=O)N1CCCN([C@H]2CN(Cc3nc(C)no3)C[C@H]2C)CC1	107354905	VWIVQZBCUUJMHO-DOMZBBRYSA-N	321.425	0.753	0	40	DCAB	
CN(CC(=O)Nc1ccc2c(c1)CCO2)[C@H]1CCS(=O)(=O)C1	58197970	KCNMJLUPFRFENG-ZDUSSCGKSA-N	324.402	0.679	0	40	DCAB	
O=C(NC[C@H]([C@H]1CCOC1)N1CCOCC1)c1ccncc1	44911471	MFGWDIFEUZZWRK-LSDHHAIUSA-N	305.378	0.549	0	40	DCAB	
CCNC(=O)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1	58306801	YRPKIBNTURVGKY-UHFFFAOYSA-N	303.409	0.502	0	40	DCAB	
CCN1CCC[C@@H]1CNC(=O)c1nc2nc(C)cc(C)n2n1	48303814	SWPURSLAKUHJLA-GFCCVEGCSA-N	302.382	0.955	0	40	DCAB	
CC(C)Cc1nc(CN2CCO[C@@H](Cn3cncn3)C2)no1	71876573	WCYDUPRRNRGJHE-GFCCVEGCSA-N	306.370	0.761	0	40	DCAB	
Cc1cc(C)c(CNC(=O)[C@@H]2CC(=O)N(CC3CC3)C2)c(=O)[nH]1	72277097	YQBOGHPPIXTBLP-CYBMUJFWSA-N	317.389	0.866	0	40	DCAB	
CC(=O)N[C@@H]1CCCN(C(=O)CCS(=O)(=O)CC(C)C)C1	95950694	SIFLPDZTQGLLLW-CYBMUJFWSA-N	318.439	0.574	0	40	DCAB	
CC1CCC(=CC(=O)N2CC(n3cc(C(N)=O)nn3)C2)CC1	95997866	QJZRJBHBEDIHOP-UHFFFAOYSA-N	303.366	0.897	0	40	DCAB	
COC(=O)c1ccc(OCC(=O)N2CCC[C@H](C(N)=O)C2)cc1	31677922	YQWDEPGSZFWIKX-LBPRGKRZSA-N	320.345	0.576	0	40	DCAB	
CCS(=O)(=O)N1CCN(c2ccc(-n3ccnc3)nn2)CC1	70641102	ITODWIVPZNWASE-UHFFFAOYSA-N	322.394	0.134	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)/N=c2/sccn2C)c(C)o1	81735004	IIPNBCPUYQKUKP-ACCUITESSA-N	315.376	0.637	0	40	DCAB	
CNS(=O)(=O)CC(=O)N(C1CC1)C1Cc2ccccc2C1	83606975	SCGORBDQGXYEEL-UHFFFAOYSA-N	308.403	0.694	0	40	DCAB	
COCCCNS(=O)(=O)c1ccc(OCC(=O)OC)cc1	47496968	ISJZCGRVFWNRLW-UHFFFAOYSA-N	317.363	0.553	0	40	DCAB	
CCN1C[C@H]2C[C@@H](O)CN2C2(C1)CN(C(=O)c1ccccc1)C2	514290302	WQKYSDLFBHNGFK-HZPDHXFCSA-N	315.417	0.652	0	40	DCAB	biogenic,in-vitro
CNC(=O)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2cccnc2OC)O1	96065517	JXKREHZYYRBBFW-MGPQQGTHSA-N	305.378	0.958	0	40	DCAB	
Cn1nnc2cc(C(=O)N(CC(=O)O)C3CCOCC3)ccc21	532260047	PHKVNWMEHVIJOH-UHFFFAOYSA-N	318.333	0.674	0	40	DCAB	
CNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3cnccn3)C[C@H]2N1C(C)C	96110681	ZVDFEMPAWBZWTF-FPMFFAJLSA-N	317.393	0.146	0	40	DCAB	
Cc1cc(C(=O)N[C@@H]2CCC[C@@H](N3CCOCC3)[C@@H]2O)no1	257228951	FVYZSDGTAZMKGH-MRVWCRGKSA-N	309.366	0.327	0	40	DCAB	
Cc1nc(O)cc([C@H]2CN(C(=O)c3ncccn3)CCO2)n1	257260666	LDVFGNRMEHLWDY-LLVKDONJSA-N	301.306	0.494	0	40	DCAB	
Cc1cc(CN2C[C@@H]3OCC(=O)N(C4CCOCC4)[C@H]3C2)no1	257328625	XGLRXPPLCHNSSF-GJZGRUSLSA-N	321.377	0.574	0	40	DCAB	
CCS(=O)(=O)N1CCCC[C@@H]1c1[nH]ncc1S(C)(=O)=O	257261204	LGEGSRHFTJZDBZ-SECBINFHSA-N	321.424	0.690	0	40	DCAB	
Cc1ncoc1C(=O)N1CC[C@H](O)[C@@H](N2CCOCC2)CC1	257242572	IDDPYVUFCBJIGK-STQMWFEESA-N	309.366	0.281	0	40	DCAB	
COc1ccc2c(c1)C[C@H](C(=O)NC[C@](C)(O)C(=O)O)CO2	262447718	VMDARNKKRUDXMB-BONVTDFDSA-N	309.318	0.198	0	40	DCAB	
O=C(NCc1ccc(N2CCOCC2)nc1)NC[C@@H]1CCOC1	42309535	DNOIVSQKPLARAT-AWEZNQCLSA-N	320.393	0.754	0	40	DCAB	
CN(C)N(Cc1ccccc1Cl)[C@@H]1CS(=O)(=O)C[C@@H]1O	575421868	SHILLRRWOMIZEC-OLZOCXBDSA-N	318.826	0.777	0	40	DCAB	
Cn1nncc1C1(O)CN(c2cnc3cc(F)c(F)cc3n2)C1	1515943035	HDSHBGPZWXNCNK-UHFFFAOYSA-N	318.287	0.744	0	40	DCAB	
CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1	95572961	WXXGFNCJBKSHFH-ILXRZTDVSA-N	321.421	0.194	0	40	DCAB	
Cn1nc(C(=O)NCc2nccc(N3CCCC3)n2)ccc1=O	585449972	MEVGTEKMOFHCFX-UHFFFAOYSA-N	314.349	0.101	0	40	DCAB	
Cc1ccc(O[C@H]2CCCN(C(=O)[C@H]3CCC(=O)N3)C2)nn1	225459334	QQBZECNLPXWLQG-NWDGAFQWSA-N	304.350	0.433	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)NC1CN(C2CCOCC2)C1	1888869973	ZETQYXHMURJINT-UHFFFAOYSA-N	315.395	0.433	0	40	DCAB	
Cc1ccnc(N2CCO[C@H](C(=O)N3CCSCC3)C2)n1	1889095491	NDWYHFYDWAMCEW-LBPRGKRZSA-N	308.407	0.566	0	40	DCAB	
Cn1nc(C(=O)NCc2nccnc2-c2ccoc2)ccc1=O	575621350	VMKYOHZUKMJZEL-UHFFFAOYSA-N	311.301	0.760	0	40	DCAB	
COc1ncccc1CNC(=O)Cc1c(C)nc(C)[nH]c1=O	31285343	GTHDIULWRFSJEI-UHFFFAOYSA-N	302.334	0.649	0	40	DCAB	
CCc1ccc(C(=O)N2CCC[C@@H](NS(C)(=O)=O)C2)o1	29202903	WARKXFXZNUWMOI-SNVBAGLBSA-N	300.380	0.996	0	40	DCAB	
Cc1cc(N2CC[C@@H](C(N)=O)C2)n2nc(C(F)(F)F)nc2n1	52393903	MIZCGUSNRAZDIY-SSDOTTSWSA-N	314.271	0.763	0	40	DCAB	
O=C(c1cccc(N2C(=O)CCS2(=O)=O)c1)N1CCOCC1	12005797	AVODGIKTWXTRBZ-UHFFFAOYSA-N	324.358	0.226	0	40	DCAB	
CC(C)(C)c1noc(CCC(=O)N[C@@H]2CCS(=O)(=O)C2)n1	32977387	XAVXIYYPTUFDQH-SECBINFHSA-N	315.395	0.603	0	40	DCAB	
Cc1cc(S(N)(=O)=O)cc(NC(=O)Cn2ccnc2)c1C	10809718	NGFFDUYFYKNTQV-UHFFFAOYSA-N	308.363	0.786	0	40	DCAB	
Cc1noc(CCCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)n1	46752938	QGRCPMAQVDPUPZ-JTQLQIEISA-N	301.368	0.346	0	40	DCAB	
COC(=O)/C=C1\S[C@H](NC(=O)c2ccc(OC)cc2)NC1=O	502480	RZMROEBTVUHLIQ-JKEYDSJLSA-N	322.342	0.629	0	40	DCAB	
COCCN1CCN(CC(=O)N(C)Cc2cccs2)CC1	54187834	IFNVSWUAOQOVIC-UHFFFAOYSA-N	311.451	0.971	0	40	DCAB	
COCC12C3[C@H]4[C@@H]3[C@@H]3[C@H]1[C@H]2[C@@H]4n1c(=O)n(-c2ccccc2)c(=O)n13	101044884	PUBYPULNWGFBOW-WBFHGLGCSA-N	323.352	0.665	0	40	DCAB	
Cc1cc(NC(=O)CN(C)c2ncnc3c2cnn3C)no1	54865460	CBWGJRNIFZLVLL-UHFFFAOYSA-N	301.310	0.735	0	40	DCAB	
Cc1cc(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(C)[nH]1	12507259	NDOGQHKMOSEAGD-UHFFFAOYSA-N	315.333	0.262	0	40	DCAB	
C[C@H]1CN(C[C@@H](O)CN2CCc3c(ncn3C)C2)C[C@@H](C)O1	106666421	HKACZSQHNXZJHZ-MJBXVCDLSA-N	308.426	0.248	0	40	DCAB	
CC1(C)O[C@@H]2[C@@H]3COc4nc5c(N)ncnc5n4[C@H](O3)[C@@H]2O1	104094991	VBXVHMIFMIBOSY-TXRROPDSSA-N	305.294	0.218	0	40	DCAB	
NC(=O)CNC(=O)[C@@H]1[C@@H]2CC[C@]3(CC(=O)c4ccccc4O3)[C@H]21	100124422	BKAAXHPLZVCZBW-XROQYSKISA-N	314.341	0.648	0	40	DCAB	
COc1c(CNC2CCN(S(C)(=O)=O)CC2)c(C)nn1C	58355054	DQHLTFUMBJDZQZ-UHFFFAOYSA-N	316.427	0.251	0	40	DCAB	
CN1CCO[C@@H](CNC(=O)COCCOc2ccccc2)C1	58314710	ZXHIEQQBCVLIEL-HNNXBMFYSA-N	308.378	0.529	0	40	DCAB	
C[C@@H]1CCC[C@@H](C)C12NC(=O)N(CCS(C)(=O)=O)C2=O	49002101	RWOHTFNQMKMYRO-NXEZZACHSA-N	302.396	0.778	0	40	DCAB	
CONC(=O)c1c(C)oc2[nH]c(=O)n(-c3ccccc3)c(=O)c12	69599601	QJYQUGVLORYQIN-UHFFFAOYSA-N	315.285	0.872	0	40	DCAB	
O=C(Cn1cnnn1)NCC1(N2CCCCC2)CCCCC1	65453634	DTFVJWBMVFSGCQ-UHFFFAOYSA-N	306.414	0.978	0	40	DCAB	
CC(=O)c1ccc(OC[C@H](O)CN2C(=O)NC(C)(C)C2=O)cc1	14251268	RKRBNXBXUMAWAW-GFCCVEGCSA-N	320.345	0.959	0	40	DCAB	
CN(C)C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O	5450036	BDTLPVUGMRLCBK-HNNXBMFYSA-N	319.317	0.271	0	40	DCAB	
CCNC(=O)NC(=O)[C@@H](C)OC(=O)[C@@H]1COc2ccccc2O1	6612338	OKAPATYHJOVFJD-SKDRFNHKSA-N	322.317	0.604	0	40	DCAB	
COC(=O)CNC(=O)c1sc2nc3n(c(=O)c2c1C)CCC3	15514402	HVYYWEWGJMTBNH-UHFFFAOYSA-N	321.358	0.615	0	40	DCAB	
C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2cnccn2)C1=O	8982234	MJFCMEGCRSJVAR-HNNXBMFYSA-N	311.301	0.589	0	40	DCAB	
CCOC(=O)C[C@](C)(O)CNC(=O)c1ccc(OC)cc1O	96013647	IEOICYRSFJVGFC-HNNXBMFYSA-N	311.334	0.835	0	40	DCAB	
CC[C@H]1CN(C(=O)CCn2ccnc2)C[C@@H]1N1CCOCC1	89948586	AHXRKISDTYXSJJ-GJZGRUSLSA-N	306.410	0.842	0	40	DCAB	
O=C(O)CC[C@@]1(c2ccc3c(c2)CC(=O)N3)NC(=O)NC1=O	71657830	PCFRDNPDGMMGQK-AWEZNQCLSA-N	303.274	0.081	0	40	DCAB	
Cc1cn2c(n1)CC[C@@H](NC(=O)c1ccc(S(C)(=O)=O)o1)C2	72281604	UINYCSWRTZIMPZ-SNVBAGLBSA-N	323.374	0.933	0	40	DCAB	
CC[C@@H](C)NC(=O)CN1CCN(c2ccnc(N(C)C)n2)CC1	71916182	VNIRKLOUEDITIZ-CYBMUJFWSA-N	320.441	0.579	0	40	DCAB	
CN1CCO[C@@H](CNCCCS(=O)(=O)c2ccccc2)C1	72267871	XKDNPVYJADBLRY-AWEZNQCLSA-N	312.435	0.771	0	40	DCAB	
Cc1nc(CNC(=O)CN(C)c2ncnc3[nH]cnc23)oc1C	95954414	CMQBOTNXUUZLLW-UHFFFAOYSA-N	315.337	0.710	0	40	DCAB	
COc1ccc(NC(=O)NCCCN2C(=O)CCC2=O)cn1	75133434	UNHCKLDOHICCAH-UHFFFAOYSA-N	306.322	0.751	0	40	DCAB	
O=C(N1CCC[C@]2(CCS(=O)(=O)C2)C1)C1(O)CCCC1	1550816379	YUWLWPISWAYTFB-ZDUSSCGKSA-N	301.408	0.719	0	40	DCAB	
COC[C@@]1(NC(=O)[C@H]2COCCN2C)COc2ccccc2C1	529958096	LWXGACOXRHNKCI-RHSMWYFYSA-N	320.389	0.454	0	40	DCAB	
CCCn1nnnc1CN1CCNC(=O)[C@@H]1c1cccs1	72799179	TWSZHQLPCAREBH-LBPRGKRZSA-N	306.395	0.818	0	40	DCAB	
CN1[C@@H]2C[C@H](O)[C@H]1C[C@H](OC(=O)[C@H](CO)c1ccccc1)C2	72986175	WTQYWNWRJNXDEG-GCSSGZNBSA-N	305.374	0.902	0	40	DCAB	biogenic
CCc1cccc(N2C[C@H](C(=O)NCCNC(C)=O)CC2=O)c1	44301826	VRYNZMMIGHFUMA-CQSZACIVSA-N	317.389	0.854	0	40	DCAB	
Cc1ccc(CNC(=O)c2n[nH]c3c2CS(=O)(=O)CC3)o1	41120914	RXELWGVGIRCRFI-UHFFFAOYSA-N	309.347	0.712	0	40	DCAB	
Cn1cncc1C(=O)N1C[C@@H]2OCCN(C[C@@H]3CCCO3)[C@@H]2C1	96081721	BLGGKGCASKYRCR-CFVMTHIKSA-N	320.393	0.124	0	40	DCAB	
Cn1cc(CN2CCC3(CCCN3S(C)(=O)=O)CC2)cn1	96049345	NGGQMPZZFUZKGY-UHFFFAOYSA-N	312.439	0.810	0	40	DCAB	
CC(C)Cn1cc(N2C[C@H](C(=O)N3CCOCC3)CC2=O)cn1	96192214	FQVIKHGKYDPSNA-CYBMUJFWSA-N	320.393	0.751	0	40	DCAB	
CN(Cc1cc[nH]n1)C(=O)[C@@H]1CC[C@H](C(F)(F)F)NC1=O	330736896	MNYJBSOOEMAOAN-RKDXNWHRSA-N	304.272	0.825	0	40	DCAB	
Cc1ccoc1C(=O)N1CCC[C@H](CNS(C)(=O)=O)C1	41672377	IMYMIRJQJRRGEO-LLVKDONJSA-N	300.380	0.989	0	40	DCAB	
COc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(CO)C(=O)O)cc1	252516490	SUFHVOPXKWEQEE-NQBHXWOUSA-N	300.332	0.269	0	40	DCAB	
O=C1O[C@H](C(=O)NCCCn2cncn2)Cc2ccccc21	41862549	ABLPIFZIKJUFQD-ZDUSSCGKSA-N	300.318	0.566	0	40	DCAB	
Cc1nc2sccn2c1CN1CC[C@H]2OCC(=O)N[C@H]2C1	257257892	KRNAEMFSVCTLQQ-CMPLNLGQSA-N	306.391	0.794	0	40	DCAB	
Cn1nc(CCC(=O)NCc2ccc3c(c2)OCO3)ccc1=O	96123941	OUSYRKDAFPCWAX-UHFFFAOYSA-N	315.329	0.758	0	40	DCAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)[C@@H]2COc3ccccc3O2)[C@@H]1O	585285446	DEFSLIHEVSZNKH-RABLLNBGSA-N	323.345	0.060	0	40	DCAB	
O=C(NCc1cccc(Cn2cncn2)c1)c1ccc[nH]c1=O	53842156	FQEQFFPJZFZRNX-UHFFFAOYSA-N	309.329	0.945	0	40	DCAB	
CCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2CCNC(=O)C2)c1C	57024632	ZDQMSDMUKJRTDF-LLVKDONJSA-N	321.377	0.811	0	40	DCAB	
CCN(CC(=O)NC)S(=O)(=O)c1ccc(OC)c(C)c1	19929556	JLDQSTPAWHHIND-UHFFFAOYSA-N	300.380	0.760	0	40	DCAB	
Cc1nnc2c(=N[C@@H]3CCN(C4CCOCC4)C3)[nH]ccn12	1889083306	MYYMRZLUUXDUHL-GFCCVEGCSA-N	302.382	0.520	0	40	DCAB	
C[C@H]1CN(C(=O)C2=NN(c3ccccc3)C(=O)CN2)C[C@@H](C)O1	32633760	GOCXRZUQAZGIFQ-TXEJJXNPSA-N	316.361	0.572	0	40	DCAB	
Cc1cc(=O)n(CC(=O)N[C@@H]2CC[C@@H]3OCCO[C@@H]3C2)cn1	244933134	CCWQNFPFSYIRHE-FRRDWIJNSA-N	307.350	0.004	0	40	DCAB	
Cc1nn(C)cc1C(=O)N1CC[C@H]2COCC(=O)N(C)[C@H]2C1	2037985033	VSAIYTCOXNDNJM-AAEUAGOBSA-N	306.366	0.048	0	40	DCAB	
CS(=O)(=O)N1CCO[C@@H]2CN(C(=O)c3ccccc3)C[C@H]21	1565541982	QUVXEBDLPOJFSF-CHWSQXEVSA-N	310.375	0.171	0	40	DCAB	
Cc1cccc(NC(=O)CSc2nnc(C)c(=O)n2N)c1	4337898	UMKYWUYFPADIHL-UHFFFAOYSA-N	305.363	0.700	0	40	DCAB	
COc1cccc(N2C[C@H](NS(=O)(=O)N(C)C)CC2=O)c1	5222016	WJHFIWZNYFAHOM-SNVBAGLBSA-N	313.379	0.197	0	40	DCAB	
Cn1cccc(C(=O)NC[C@H](OCCO)c2ccsc2)c1=O	575621761	SZAPEFSSEYVXKE-ZDUSSCGKSA-N	322.386	0.927	0	40	DCAB	
COC(=O)[C@H](C)Sc1ccnc2c1c(=O)n(C)c(=O)n2C	4942229	CQIQORCKBRTXGA-ZETCQYMHSA-N	309.347	0.286	0	40	DCAB	
CCOC(=O)c1nnn(-c2nonc2N)c1CN1CCCC1	51142	SUPJZLDXQBQZKM-UHFFFAOYSA-N	307.314	0.005	0	40	DCAB	
O=C(CN1CCOCC1)N1CCN(Cc2ccccc2)CC1	20367076	DCFLLGGLAKZSHN-UHFFFAOYSA-N	303.406	0.663	0	40	DCAB	
CC[C@H](C)NC(=O)CSc1nc(=O)[nH]c(C)c1C(=O)OC	31618159	BGAHZXJCHVTCFL-ZETCQYMHSA-N	313.379	0.872	0	40	DCAB	
CC(C)N1CCC(N2C[C@]34C=C[C@@H](O3)[C@H](C(=O)O)[C@@H]4C2=O)CC1	101370501	WPMPUQODTSAUIV-OEUWWYETSA-N	320.389	0.726	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CCCN(C(=O)CCc2ccco2)C1	29193769	YDJXUVMAYNBHSS-LLVKDONJSA-N	300.380	0.752	0	40	DCAB	
CCN(C(=O)COCCOc1ccccc1)[C@H]1CC(=O)NC1=O	69464261	SAZKYEKMORTBKZ-ZDUSSCGKSA-N	320.345	0.346	0	40	DCAB	
O=C(CN1CCCC1=O)NCC1(N2CCOCC2)CCCCC1	20937964	DBMIIXNVGZLGNT-UHFFFAOYSA-N	323.437	0.760	0	40	DCAB	
O=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)NC(=O)NC1CCCC1	102636609	UPLLCKDPPKREPJ-TXEJJXNPSA-N	321.377	0.930	0	40	DCAB	
C[C@H](C(N)=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1	22798912	NWZGLRYIAPAWJB-LLVKDONJSA-N	308.357	0.256	0	40	DCAB	
CC(C)C[C@H](NS(C)(=O)=O)C(=O)N1C[C@H](C)O[C@H](C)C1	106551978	UNCHCBJAXKFYNN-TUAOUCFPSA-N	306.428	0.586	0	40	DCAB	
C[C@H](NC(=O)CN(C)[C@H]1CCS(=O)(=O)C1)c1ccccc1	107353423	XIEASSRDCIKGFP-JSGCOSHPSA-N	310.419	0.983	0	40	DCAB	
NC(=O)[C@@H]1CN(c2ncnc3sc4c(c23)CCCC4)CCN1	57396053	SZXFQHKQCKWWOZ-JTQLQIEISA-N	317.418	0.834	0	40	DCAB	
COc1ccccc1OCCNS(=O)(=O)N1CCOCC1	44896133	IQPHWOKHWQCQPR-UHFFFAOYSA-N	316.379	0.241	0	40	DCAB	
Cc1cc(C)n(C[C@@H](C)CNC(=O)CN(C)S(C)(=O)=O)n1	48410076	IJNLPROCQJVPFC-JTQLQIEISA-N	316.427	0.144	0	40	DCAB	
C[C@@H](OC(=O)c1cnccn1)C(=O)Nc1ccc(C(N)=O)cc1	5469787	YMGVUIFAXOVXEY-SECBINFHSA-N	314.301	0.760	0	40	DCAB	
c1cnc(-c2nn3c(CN4CCOCC4)nnc3s2)cn1	71260515	QKQGSTOHOPIZLY-UHFFFAOYSA-N	303.351	0.475	0	40	DCAB	
Cn1nnnc1SCCC(=O)N1CCC[C@H](N2CCCC2)C1	71886445	FFBSIEQDSNEFQQ-LBPRGKRZSA-N	324.454	0.779	0	40	DCAB	
O=C1CN(C(=O)COC(=O)[C@@H]2C[C@@H]2c2ccccc2F)CCN1	71881751	JKSVVUXSAVAPIM-VXGBXAGGSA-N	320.320	0.431	0	40	DCAB	
Cc1cc(C)n(CCN2CC[C@@]3(C2)NC(=O)N(C(C)C)C3=O)n1	84104732	UTAWKGRNENGKHI-INIZCTEOSA-N	319.409	0.905	0	40	DCAB	
CCC[C@H]1[C@@H](C)CCCN1C(=O)Cn1ccc(=O)n(C)c1=O	78933828	DEJSUEMXYSTDSN-STQMWFEESA-N	307.394	0.974	0	40	DCAB	
COc1ccc(Cc2nnnn2CCn2cncn2)cc1F	95401596	VZNYGKWVUUUKFG-UHFFFAOYSA-N	303.301	0.703	0	40	DCAB	
CN(CC(=O)O)S(=O)(=O)c1cc(C(F)(F)F)nn1C	530137416	DBKOHMCZCLCLAK-UHFFFAOYSA-N	301.246	0.144	0	40	DCAB	
CN(C)c1nc([C@@H]2CCN(C(=O)[C@@H]3CCOC3)C2)cc(=O)[nH]1	72395220	MNPTYSJCJIUSQY-GHMZBOCLSA-N	306.366	0.188	0	40	DCAB	
COc1ccc(CCNC(=O)Cn2cncc(C)c2=O)cc1	70636868	LWJGLHRDDVHGKA-UHFFFAOYSA-N	301.346	0.919	0	40	DCAB	
CN(C)C(=O)c1cnn2c([C@@H]3CCCN3CCO)ccnc12	72379394	DRCWLCVAAYUHSA-LBPRGKRZSA-N	303.366	0.560	0	40	DCAB	
CCOC1CN(C(=O)N[C@@H]2CCC(=O)N[C@@H]2[C@H]2CCCO2)C1	563063087	HZEMGCHFQWNLQY-BZPMIXESSA-N	311.382	0.243	0	40	DCAB	
O=C(CCn1ncc2ccccc21)NCCN1CCOCC1	40768969	ZRFQGVVHXHUBEH-UHFFFAOYSA-N	302.378	0.875	0	40	DCAB	
COc1ccccc1-n1c(=O)[nH]c(C(=O)O)c(CN(C)C)c1=O	222670598	KRFGYJYGMFBNBL-UHFFFAOYSA-N	319.317	0.294	0	40	DCAB	
O=C(NC1CCC1)[C@H]1C[C@@]12CCN(C(=O)c1ccnnc1)C2	96075904	AMDRIKCRCPFIQB-CZUORRHYSA-N	300.362	0.998	0	40	DCAB	
CN(C)[C@@H]1CCN(C(=O)c2cnccn2)[C@H]1Cc1cnn(C)c1	96200910	JQZHAGQQFFFIIE-CABCVRRESA-N	314.393	0.598	0	40	DCAB	
CN(C)C(=O)CO[C@@H]1COC2(CCN(c3cnccn3)CC2)C1	96220511	STUBMHIZAZMQRY-ZDUSSCGKSA-N	320.393	0.709	0	40	DCAB	
CCS(=O)(=O)N1CCC2(CC1)CN(Cc1cccnc1)C2=O	96202893	OIBHFWCHFNCGHA-UHFFFAOYSA-N	323.418	0.856	0	40	DCAB	
CO[C@@H]1CCCC[C@@H](NC(=O)Cn2cc(Cl)cn2)[C@H]1O	257265489	LYWDVUIHASZCSB-NQBHXWOUSA-N	301.774	0.971	0	40	DCAB	
Cc1c[nH]c([C@H]2CN(C(=O)c3cnn4cccnc34)CCO2)n1	257303024	SFLWDTINJSJROQ-GFCCVEGCSA-N	312.333	0.975	0	40	DCAB	
CN(C)C(=O)c1cnn(CC2CCN([C@@H]3COC[C@@H]3O)CC2)c1	257267813	MIWZKQYULJKJBN-CABCVRRESA-N	322.409	0.057	0	40	DCAB	
CN(C(=O)/C=C/c1cnn(C)c1)[C@@H]1CC[C@@H](n2ccnc2)[C@@H]1O	585290420	RAOPBHLQIQAFAY-VBCGWKPASA-N	315.377	0.853	0	40	DCAB	
CNC1CCN(S(=O)(=O)c2cc(C(N)=O)sc2C)CC1	95996596	GDKLJUJNHZCDGN-UHFFFAOYSA-N	317.436	0.528	0	40	DCAB	
Cc1cccc(S(=O)(=O)N2CC(CN3C(=O)CCC3=O)C2)c1	952987184	SNQAWUKHZNHXRW-UHFFFAOYSA-N	322.386	0.765	0	40	DCAB	
Brc1cnn(CC2CN(CCn3ccnn3)C2)c1	1889089463	BMXACRHZRMBTRE-UHFFFAOYSA-N	311.187	0.869	0	40	DCAB	
Cn1cc(S(=O)(=O)Nc2ccc(F)cc2)c(=O)n(C)c1=O	5055875	LPHDVRIFNXQNQR-UHFFFAOYSA-N	313.310	0.024	0	40	DCAB	
CO[C@H]1C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O1	5431143	JTQYAWBAXLZBQR-XQHKEYJVSA-N	304.295	0.174	0	40	DCAB	
O=C(O)c1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)O)c1	17030885	GHYJXCXAMYPBLP-USZNOCQGSA-N	303.270	0.978	0	40	DCAB	
CCCS(=O)(=O)N1CCC[C@H](C(=O)NCCN(C)C)C1	4149180	FWAVZUXJCBMXGI-LBPRGKRZSA-N	305.444	0.116	0	40	DCAB	
COc1ccc(NC(=O)C[C@H](C(=O)O)N2CCNCC2)cc1	22592495	JAYMMYDFVQTQMC-CYBMUJFWSA-N	307.350	0.382	0	40	DCAB	
Cc1ccc(OC[C@@H]2CCN(S(=O)(=O)c3cnc[nH]3)C2)nn1	1888867101	PBXZMBTYWIOQAZ-LLVKDONJSA-N	323.378	0.598	0	40	DCAB	
C[C@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)NC(N)=O	26298664	IHYKXKHYYWUYHL-SNVBAGLBSA-N	302.338	0.455	0	40	DCAB	
O=C(c1cc[nH]n1)N1CCn2c(CNc3cccnc3)nnc2C1	1565556566	VYCVFVZJXJVNMN-UHFFFAOYSA-N	324.348	0.664	0	40	DCAB	
C[C@H](C(=O)N[C@@H]1CCSC1=O)n1nc2c(cc1=O)CCC2	585150532	PDKUFOSFRSOMMY-LDYMZIIASA-N	307.375	0.441	0	40	DCAB	
Cc1ccc(CNC(=O)[C@H]2CC(=O)N(c3cnn(C)c3)C2)o1	96192245	CVCMHYPBPMEZRO-NSHDSACASA-N	302.334	0.991	0	40	DCAB	
COc1cccc(COCC(=O)N[C@@H]2CCS(=O)(=O)C2)c1	40529742	XLUYZMJBTWZMBY-GFCCVEGCSA-N	313.375	0.515	0	40	DCAB	
CN1C[C@@H](C(=O)N(C)Cc2ccc3c(c2)OCCO3)CC1=O	40506292	HSXJFEIXXPHZLJ-LBPRGKRZSA-N	304.346	0.895	0	40	DCAB	
COCc1cn(CC2CCN(C(=O)c3cn[nH]c3)CC2)nn1	20878233	SWHDMQHECGTQLR-UHFFFAOYSA-N	304.354	0.700	0	40	DCAB	
COc1cccc(N2CCN(C(=O)[C@H]3CC(=O)N(C)C3)CC2)c1	46142454	IHEMAJIGJDSYBV-ZDUSSCGKSA-N	317.389	0.822	0	40	DCAB	
Cc1ccnn1CC(=O)Nn1c(S)nc2ccccc2c1=O	102004969	VTOJSIOBGDILOJ-UHFFFAOYSA-N	315.358	0.960	0	40	DCAB	
CNC(=O)COc1ccc(NCC(=O)N2CCOCC2)cc1	69774933	RCARURZKAJOPMA-UHFFFAOYSA-N	307.350	0.082	0	40	DCAB	
COC(=O)C[C@@H]1C(=O)NCCN1Cc1cc(-c2ccco2)on1	21842396	FHUOASBZAFGKFH-LLVKDONJSA-N	319.317	0.798	0	40	DCAB	
O=C([C@H]1C[C@H]2CN(Cc3ccccn3)C[C@H]1O2)N1CCOCC1	107264233	WLMHWYBNMODTME-HRCADAONSA-N	317.389	0.530	0	40	DCAB	
CC[C@H](CO)NC(=O)NCc1ccc(S(=O)(=O)NC)cc1	47601968	CZGAKDRTYRUBGS-LLVKDONJSA-N	315.395	0.165	0	40	DCAB	
CCN(C)[C@@H](C(=O)O[C@H](C)C(=O)NC(N)=O)c1ccccc1	106872492	SMGGKXCBFQDLNG-ZYHUDNBSSA-N	307.350	0.806	0	40	DCAB	
C[C@@H]1CN(C(=O)NC[C@@H]2CN(C)CCN2C)C[C@@H](C)S1	76087030	COGPWVPAVZTIRY-JHJVBQTASA-N	300.472	0.768	0	40	DCAB	
CCOC(=O)CCCNS(=O)(=O)N1C[C@H](C)O[C@@H](C)C1	58264332	RDYODPGLQDARCE-QWRGUYRKSA-N	308.400	0.273	0	40	DCAB	
C[C@H]1CCC[C@H](C)N1C(=O)CS(=O)(=O)c1nncn1C	44947151	DYEFBKRZYBWOHB-UWVGGRQHSA-N	300.384	0.378	0	40	DCAB	
O=C(NC[C@@H]([C@H]1CCOC1)N1CCOCC1)c1ccncc1	44911468	MFGWDIFEUZZWRK-GJZGRUSLSA-N	305.378	0.549	0	40	DCAB	
COC(=O)N[C@H](CC(C)C)C(=O)N1CCC[C@H](NC(C)=O)C1	58379835	BQPDNQKODHZRLM-QWHCGFSZSA-N	313.398	0.884	0	40	DCAB	
O=C1NC(=O)C2(CCN(C(=S)NCc3ccccc3)CC2)N1	10942186	KUGGGMTWAKFQQK-UHFFFAOYSA-N	318.402	0.735	0	40	DCAB	
COCCn1nc(C(=O)NC2CCN(C3CC3)CC2)ccc1=O	48251869	NBENTRVQFBJQGP-UHFFFAOYSA-N	320.393	0.246	0	40	DCAB	
O=C1CCc2cc(S(=O)(=O)NC[C@@H]3CCOC3)ccc2N1	45743068	OULZHIMWXPVKKA-JTQLQIEISA-N	310.375	0.886	0	40	DCAB	
C[C@@H](NC[C@H]1CN(C)CCO1)C(=O)N1CCc2ccccc21	69528612	ZEINOANURFEAEM-HIFRSBDPSA-N	303.406	0.884	0	40	DCAB	
COc1ccnc(N2CCN(C(=O)C3CCOCC3)CC2)n1	65625412	XTFJVLNKQKQAFH-UHFFFAOYSA-N	306.366	0.560	0	40	DCAB	
Cc1ccc(C)c(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)c1	4610491	MARUNJRONQMXTC-SNVBAGLBSA-N	315.347	0.900	0	40	DCAB	
CCCn1nnnc1COC(=O)CNC(=O)c1cccs1	7322255	KPPVADMUPOXYFP-UHFFFAOYSA-N	309.351	0.618	0	40	DCAB	
CCc1n[nH]c([C@@H]2CN(C(=O)CCCn3ccnc3)CCO2)n1	78888840	IHISPVCFGYBEPF-LBPRGKRZSA-N	318.381	0.944	0	40	DCAB	
COC[C@@H](C)S(=O)(=O)N1CC[C@H](Oc2cccnc2)C1	97015616	DDYLEHRESVLSOR-YPMHNXCESA-N	300.380	0.899	0	40	DCAB	
NC(=O)[C@@H](c1ccccc1)N1CCC[C@H](N2CCNC2=O)C1	71830561	VRAWLFBVBURTFU-UONOGXRCSA-N	302.378	0.703	0	40	DCAB	
Cc1cnn(CC2CCN(C[C@@H](O)CN3CCOCC3)CC2)c1	71877029	XUHHUBXYZMNONY-QGZVFWFLSA-N	322.453	0.597	0	40	DCAB	
COc1cc(CNC(=O)C[C@@H]2CCCO2)ccc1OCC(N)=O	71815185	WNVKHKMPKSXORE-LBPRGKRZSA-N	322.361	0.745	0	40	DCAB	
CN1CCC[C@H](N2CCN([C@H](C(N)=O)c3ccccc3)CC2)C1	71909028	PDKBGMBQDDXUIX-IRXDYDNUSA-N	316.449	0.925	0	40	DCAB	
Cc1noc([C@@H]2COCCN2CC(=O)NCc2ccco2)n1	97109117	MYIZNLMGWJEANC-LBPRGKRZSA-N	306.322	0.661	0	40	DCAB	
COCc1nnc(NC(=O)CCNC(=O)c2cnccn2)s1	72406027	ZTPWWPWZHAAXQC-UHFFFAOYSA-N	322.350	0.233	0	40	DCAB	
COCCCn1ccc(NC(=O)N(C)CC(C)(CO)CO)n1	95446543	SNWDMYDPLFUNCJ-UHFFFAOYSA-N	314.386	0.374	0	40	DCAB	
CCc1n[nH]c([C@H]2CN(Cc3nnc(C4CC4)n3C)CCO2)n1	89289859	GYDXQRDMQGQGFZ-LLVKDONJSA-N	317.397	0.947	0	40	DCAB	
Cc1nn(C)c(-n2cccn2)c1C(=O)N[C@@H]1CCN(C2CC2)C1	547647214	UWFBSHBOVVSYGC-GFCCVEGCSA-N	314.393	0.881	0	40	DCAB	
CC(=O)OCSc1ncnc2c1ncn2CN1CCOCC1	31841693	JFRCSXJCJMYMNX-UHFFFAOYSA-N	323.378	0.729	0	40	DCAB	
COCCn1c(N)c(C(=O)N2CCOCC2)sc1=S	4784345	WBROOVAKOUXDKT-UHFFFAOYSA-N	303.409	0.980	0	40	DCAB	
CCn1nncc1CNC(=O)N[C@H](c1nccn1C)C1CC1	527928414	BUJBPQUGLNRBLN-LBPRGKRZSA-N	303.370	0.982	0	40	DCAB	
COCC(=O)N1CC(c2cc(Nc3cnccn3)nc(C)n2)C1	72382718	GJMQWTUJFPDOOC-UHFFFAOYSA-N	314.349	0.891	0	40	DCAB	
CN1CCO[C@@H](CNC(=O)NCc2noc3ccccc23)C1	521367278	YBFMWVIXBSLVNS-NSHDSACASA-N	304.350	0.958	0	40	DCAB	
Cc1onc(C2CC2)c1C(=O)N[C@@H](CO)CN1CCOCC1	571316604	ZEGOAOANDXQBKB-GFCCVEGCSA-N	309.366	0.283	0	40	DCAB	
COc1ccc(NC(=O)C(=O)NCCn2nccc2C)cn1	40288065	WZRSGXXDPANTLO-UHFFFAOYSA-N	303.322	0.350	0	40	DCAB	
CS(=O)(=O)N1CCc2ncc(CNc3ccccn3)n2CC1	96197129	FUTOQBJMRDOHQW-UHFFFAOYSA-N	321.406	0.708	0	40	DCAB	
O=C(c1ccccn1)N1C[C@@H]2OCCN(c3cnccn3)[C@@H]2C1	96246537	IFQBYDZNPQWKER-KGLIPLIRSA-N	311.345	0.601	0	40	DCAB	
COCCNC(=O)[C@@H]1C[C@H]2[C@H](CCN2Cc2nccs2)O1	96186564	JJSPYNSQIGNHFG-SRVKXCTJSA-N	311.407	0.638	0	40	DCAB	
Cn1cc(C(=O)N2C[C@H]3CN(c4cccnc4)C(=O)[C@H]3C2)cn1	96245173	PVRPIZQXGUILPC-JSGCOSHPSA-N	311.345	0.550	0	40	DCAB	
CCOC[C@H]1CN(C(=O)c2ccncn2)Cc2cncn2C1	96215614	RHTVRLUUFUOZAD-LBPRGKRZSA-N	301.350	0.982	0	40	DCAB	
O=C(c1ccncn1)N1C[C@@H](O)[C@H](Oc2cccc(F)c2)C1	257306423	SUFIAEIZCDLVTC-ZIAGYGMSSA-N	303.293	0.880	0	40	DCAB	
COc1ccccc1C(=O)N1CC[C@H](O)[C@@H](NC(C)=O)CC1	257253330	JYLKVLHVIYXOEI-KBPBESRZSA-N	306.362	0.797	0	40	DCAB	
O=C(NC1CC1)[C@@H]1C[C@@H]2CCN(C(=O)C3CC(O)C3)C[C@@H]2O1	585108645	PVQWNBSMHVWUKZ-GZBIXZOFSA-N	308.378	0.042	0	40	DCAB	
C[C@@H](Cn1ccnc1)NC(=O)[C@H]1CCCCN1S(C)(=O)=O	42535752	JESBOMOVLKLFAM-NWDGAFQWSA-N	314.411	0.202	0	40	DCAB	
Cn1nccc1/C=C/C(=O)N[C@@H]1CCC[C@@H](n2ccnc2)[C@@H]1O	585289256	GUOAHMUYORLNNW-WEFZIGITSA-N	315.377	0.901	0	40	DCAB	
O=C(C1CC(O)C1)N1CC[C@@H]2[C@@H]1CC(=O)N2c1cccnc1	585108120	PZERDWBBUUUCOI-HOFDXXJLSA-N	301.346	0.559	0	40	DCAB	
COC[C@]1(C)NC(=O)N(CC(=O)NCc2ccccc2)C1=O	66084121	ICJZSAMGOACRRO-HNNXBMFYSA-N	305.334	0.260	0	40	DCAB	
C[C@H]1CN(C2=NN=CN=C(N3CCOCC3)S2)C[C@@H](C)O1	12417983	GLZJQCZVYPTCCI-PHIMTYICSA-N	311.411	0.830	0	40	DCAB	
Cc1cccc(C(=O)OCc2cc(=O)n(C)c(=O)n2C)c1O	12620389	BUVGQHIEAJBTHS-UHFFFAOYSA-N	304.302	0.455	0	40	DCAB	
CCOC(=O)c1ccc(NC(=S)N2CCNC(=O)C2)cc1	16314725	VTTGTMZVZQZRFE-UHFFFAOYSA-N	307.375	0.992	0	40	DCAB	
O=C(O)C[C@H](SCN1C(=O)c2ccccc2C1=O)C(=O)O	16524362	SHTQLWJOVVACBI-VIFPVBQESA-N	309.299	0.901	0	40	DCAB	
Cc1cc[nH]c1C(=O)N1C[C@H](c2cnn(C)c2C)[C@@H](C(N)=O)C1	527579058	BTEXMHRWLIDSBL-OLZOCXBDSA-N	315.377	0.706	0	40	DCAB	
CCS(=O)(=O)N1CCN(C)C(=O)[C@@H](Cc2ccccn2)C1	19700827	IAHUBJZECUGOBR-LBPRGKRZSA-N	311.407	0.364	0	40	DCAB	
CC(C)NC(=O)[C@@H](C)N1CCN(c2nccn3nccc23)CC1	1888897323	XCDCZRXHXOAFPM-CYBMUJFWSA-N	316.409	0.764	0	40	DCAB	
Cc1noc(C)c1CCC(=O)NCc1nnc2c(O)nccn12	245053447	OVAZQFFPWBXWML-UHFFFAOYSA-N	316.321	0.684	0	40	DCAB	
CC(=O)c1cc(C(=O)N2C[C@H]3[C@@H](C2)OCCN3C(C)C)n[nH]1	1565551734	RBALNXLKXGWSRT-UONOGXRCSA-N	306.366	0.546	0	40	DCAB	
CCN1CCO[C@H]2CN(C(=O)Cn3ccccc3=O)CC[C@H]2C1	1565551043	LUQMKRXAMMEBPL-GJZGRUSLSA-N	319.405	0.418	0	40	DCAB	
Cc1nc(C(=O)N2C[C@H]3ON=C(C(=O)NC4CC4)[C@H]3C2)cs1	1565551640	UIWYSEOGYFAANE-GXSJLCMTSA-N	320.374	0.557	0	40	DCAB	
C[C@H](Oc1ccccc1)C(=O)N1CC(CN2C(=O)COC2=O)C1	575616196	KCEJAKFZHZQFOC-NSHDSACASA-N	318.329	0.891	0	40	DCAB	
CN(C)c1nc(N)nc(CS(=O)(=O)c2ccc(F)cc2)n1	40539936	TVYCPYFRGUASAH-UHFFFAOYSA-N	311.342	0.633	0	40	DCAB	
COc1cc(C)nc(N2CCN(C(=O)[C@@H]3CCCO3)CC2)n1	69740118	WKKOKVNKPFPKPD-LBPRGKRZSA-N	306.366	0.621	0	40	DCAB	
C[C@H](O)CN(C[C@@H](C)O)S(=O)(=O)c1cccc(C(=O)O)c1	1760460	PEXQYICVGWLGEL-AOOOYVTPSA-N	317.363	0.137	0	40	DCAB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2NC(=O)NC2=O)cc1	2699279	QSFKZQNADNMALI-SNVBAGLBSA-N	305.290	0.400	0	40	DCAB	
CSCC[C@@H](NCc1oc(CO)cc(=O)c1O)C(=O)O	8622641	GZEAQLNHTBGEPS-MRVPVSSYSA-N	303.336	0.134	0	40	DCAB	biogenic
C[C@@]1(NC(=O)c2cc(=O)c3ccccc3[nH]2)CCS(=O)(=O)C1	41796029	OLLZLOOFYICXQY-OAHLLOKOSA-N	320.370	0.835	0	40	DCAB	
C[C@H](NC(=O)NC[C@H](O)COc1ccccc1)c1nncn1C	46963168	VAZFPDPJCRIFGM-RYUDHWBXSA-N	319.365	0.615	0	40	DCAB	
COCCNC(=O)Cn1c(SC)nc2ccsc2c1=O	57504847	ZBVWSTDIROHOGV-UHFFFAOYSA-N	313.404	0.943	0	40	DCAB	
C[C@H]1CN(CCNC(=O)N[C@H](C)Cn2cccn2)C[C@@H](C)O1	106625695	DHERFWYMDYXRHB-MCIONIFRSA-N	309.414	0.680	0	40	DCAB	
CC(C)C[C@H](NC(N)=O)C(=O)OCC(=O)Nc1ncccn1	3295480	QEJBMDCNKCLBKL-VIFPVBQESA-N	309.326	0.041	0	40	DCAB	
CN(Cc1cnn(C)c1)C(=O)Cn1nnc2ccccc2c1=O	24478335	VRDBEFDVEBEERJ-UHFFFAOYSA-N	312.333	0.184	0	40	DCAB	
COCCn1c(N2CCC[C@@H](C)C2)nc2c1c(=O)[nH]c(=O)n2C	1863045	XBMHTMUTTNWHGK-SNVBAGLBSA-N	321.381	0.306	0	40	DCAB	
O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1CCCO	2140249	DPXNUOUCOYLRQK-HNNXBMFYSA-N	313.357	0.646	0	40	DCAB	biogenic
CNS(=O)(=O)c1ccc(CNC(=O)N[C@@H](C)COC)cc1	44948555	ZJACEARGYXZDAK-JTQLQIEISA-N	315.395	0.429	0	40	DCAB	
C[C@@H]1CN(C(=O)NCCCn2nc3n(c2=O)CCCC3)CCO1	44972155	XYTXCYSDBUKAFC-GFCCVEGCSA-N	323.397	0.202	0	40	DCAB	
CC(C)N(CCCNC(=O)N1CCO[C@@H](C)C1)S(C)(=O)=O	44971453	QCBQKZNAVUNDCN-LBPRGKRZSA-N	321.443	0.477	0	40	DCAB	
Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cnn(C)c2)nc1	65565356	SGRVBNBMKHNTAS-UHFFFAOYSA-N	323.378	0.383	0	40	DCAB	
CCCn1nnnc1COC(=O)[C@@H]1COc2ccccc2O1	8516105	ORJKRXRCBAAWMQ-LBPRGKRZSA-N	304.306	0.966	0	40	DCAB	
COC(=O)c1c(NC(=O)C(=O)N[C@@H](C)CO)sc(C)c1C	71920374	YDGQSQVRSASNHG-LURJTMIESA-N	314.363	0.587	0	40	DCAB	
COC(=O)c1cccc2[nH]/c(=N\C(=O)c3nccnc3N)[nH]c12	89406978	FKYQNCINVPYHDQ-UHFFFAOYSA-N	312.289	0.396	0	40	DCAB	
Cc1occc(=O)c1OCc1noc(C(=O)NCCN(C)C)n1	31816200	BMWUXLCIMFLWIB-UHFFFAOYSA-N	322.321	0.202	0	40	DCAB	
CCOC(=O)[C@@]1(F)CN(C(=O)[C@@H]2CCCOC2)CC12COC2	521394385	YAYQRFWNHIUDPT-ABAIWWIYSA-N	315.341	0.543	0	40	DCAB	
CC(C)n1cc(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)O)C2)cn1	530142400	CPYAKKMDOOXSEH-AOOOYVTPSA-N	301.368	0.948	0	40	DCAB	
CNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1c1ncccn1	72365972	ROVXWLHJKSVTRE-HNNXBMFYSA-N	311.389	0.913	0	40	DCAB	
O=C(CN1CCC[C@@H](c2nncn2C2CC2)C1)N1CCOCC1	152413092	MJNALVHYAZBYMI-CYBMUJFWSA-N	319.409	0.651	0	40	DCAB	
CC(C)(C)CC(=O)NC[C@H]1OC[C@@H](NCc2ccncc2)[C@@H]1O	77265326	GIUQXMSQOGJWPD-FMKPAKJESA-N	321.421	0.852	0	40	DCAB	biogenic,in-vitro
CNC(=O)[C@H]1CN(Cc2ccccc2)CCN1c1ncccn1	72365973	ROVXWLHJKSVTRE-OAHLLOKOSA-N	311.389	0.913	0	40	DCAB	
C[C@@H](Oc1ccc2c(c1)OCO2)C(=O)NCCC(=O)N(C)C	223291882	QWFVCGGBTJCDPR-SNVBAGLBSA-N	308.334	0.777	0	40	DCAB	
CCS(=O)(=O)NCC(=O)N[C@]1(C)CCc2ccccc2C1	96485402	LDBJFZJMFNVPOE-OAHLLOKOSA-N	310.419	0.990	0	40	DCAB	
CN(C)C(=O)CN1C(=O)CCC12CCN(c1ncccn1)CC2	96228104	ZITMIMJGSDTJIY-UHFFFAOYSA-N	317.393	0.526	0	40	DCAB	
O=C(O)[C@@H]1C[C@H](N2CCOCC2)CCN1C(=O)c1ccoc1	96069062	PZWKIRYQICFCQZ-OLZOCXBDSA-N	308.334	0.670	0	40	DCAB	
COCCn1cc2c(n1)[C@H](CNC(=O)c1cccn1C)OCC2	96044305	YFUWCNKJFYXPNS-AWEZNQCLSA-N	318.377	0.912	0	40	DCAB	
Cc1noc([C@@H]2CNC(=O)[C@@H]3CCN([C@@H]4CCOC4)CC[C@H]23)n1	96066431	INKRETREVADVKA-XJFOESAGSA-N	320.393	0.709	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(=O)C2CCSCC2)Cc2ccnn21	247927571	DZLYFHOSPWSPIS-LBPRGKRZSA-N	308.407	0.656	0	40	DCAB	
Cc1nc(O)cc([C@@H]2COCCN2C(=O)c2cccnn2)n1	257339249	ZAYBGGCQHVANLV-LBPRGKRZSA-N	301.306	0.494	0	40	DCAB	
Cc1cc(N2CC[C@](O)(CN(C)C(=O)c3ccon3)C2)ncn1	257232113	GJMADJWUQSEREA-HNNXBMFYSA-N	317.349	0.486	0	40	DCAB	
CN([C@@H]1CCC[C@@H](O)[C@@H]1O)S(=O)(=O)c1ccccc1F	257231202	GFTKOKCVWUDIHX-NQBHXWOUSA-N	303.355	0.721	0	40	DCAB	
O=C(O)[C@H](CNS(=O)(=O)C1CC1)Oc1ccc(F)cc1	547570960	SNASULGHXZIFNA-NSHDSACASA-N	303.311	0.740	0	40	DCAB	
CC(=O)c1sc(NC(=O)N[C@H]2CCS(=O)(=O)C2)nc1C	575423853	SACOUKVYFQZMOL-QMMMGPOBSA-N	317.392	0.963	0	40	DCAB	
CN(C(=O)Cc1cccc2cccnc12)[C@@H]1COC[C@@H](O)[C@H]1O	585287058	RZUYSQUXQYQJBD-CPUCHLNUSA-N	316.357	0.356	0	40	DCAB	
C[C@H]1CN(c2ccnc3c2c(=O)n(C)c(=O)n3C)C[C@@H](C)O1	12227248	ZNSXQVCVDGITFH-AOOOYVTPSA-N	304.350	0.246	0	40	DCAB	
Cc1cccc(CN2CCO[C@]3(COCC(=O)N(C)C3)C2)n1	2037981214	ZSOODLJVQDGWBX-INIZCTEOSA-N	305.378	0.450	0	40	DCAB	
Cc1cccc(NC(=O)Cn2cnc3c2c(=O)[nH]c(=O)n3C)c1	4619570	HOGGYCTZRXYEAA-UHFFFAOYSA-N	313.317	0.370	0	40	DCAB	
CCCS(=O)(=O)NCCn1nc(-c2ccco2)ccc1=O	8954678	JYBGFMWOYXELBC-UHFFFAOYSA-N	311.363	0.833	0	40	DCAB	
CC(C)C(=O)N[C@H]1CCc2onc(CN3CC[C@@H](O)C3)c2C1	2055731815	ZQYINRUQNWBONK-NWDGAFQWSA-N	307.394	0.871	0	40	DCAB	
CN1CCN([C@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1	20357476	JTEMOQTYDSBPCY-LBPRGKRZSA-N	317.345	0.295	0	40	DCAB	
O=C(NCc1cccs1)C1=CC=CN2CCS(=O)(=O)N=C12	7705089	OCBQANLHNPZQDB-UHFFFAOYSA-N	323.399	0.862	0	40	DCAB	
CCCN1CCC(NC(=O)Cn2nc3ccccn3c2=O)CC1	47631274	JVQGBSAZUWXEDU-UHFFFAOYSA-N	317.393	0.487	0	40	DCAB	
CC1(C)[C@@H]2CC[C@]1(C)C(=O)N(C[C@H](O)CN1CCOCC1)C2=O	103542728	ZUVQPSTUHKYASO-PBFPGSCMSA-N	324.421	0.491	0	40	DCAB	
COc1ccc([C@@H](C)NC(=O)CCNS(C)(=O)=O)cc1F	44916097	PIUOBVBLQJLDGI-SECBINFHSA-N	318.370	0.951	0	40	DCAB	
CN(CCCNC(=O)c1cccc2cn[nH]c12)S(C)(=O)=O	48275043	XQGMFEPOONPDCG-UHFFFAOYSA-N	310.379	0.574	0	40	DCAB	
O=C(COc1ccccc1)NCCNC(=O)Cn1cccn1	48262905	LHRMWYGNZXPPTP-UHFFFAOYSA-N	302.334	0.195	0	40	DCAB	
CN(C)C(C)(C)CNC(=O)N1CCC[C@H](NS(C)(=O)=O)C1	48272796	FVALRCGTESVBJH-NSHDSACASA-N	320.459	0.050	0	40	DCAB	
C[C@@H](C(N)=O)S(=O)(=O)Cc1csc(-c2cnn(C)c2)n1	49458692	TZUBEEFUEGSQRW-ZETCQYMHSA-N	314.392	0.332	0	40	DCAB	
COC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2F)CCO1	69416690	QVEGASYMOSIHIC-NSHDSACASA-N	317.338	0.697	0	40	DCAB	
O=C(Nc1nnc(C(F)(F)F)[nH]1)[C@H]1CC(=O)N(C2CC2)C1	65434093	VUUOOSVZSOSMRK-YFKPBYRVSA-N	303.244	0.773	0	40	DCAB	
CCN1C(=O)C[C@H](N2CCC(C(=O)N3CCCC3)CC2)C1=O	18271582	SMDNRKXPRLYYEM-ZDUSSCGKSA-N	307.394	0.468	0	40	DCAB	
COCc1cccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)c1	72240289	UOFQOJPCYUZPOE-LLVKDONJSA-N	319.404	0.298	0	40	DCAB	
CCc1c(C(=O)N2CCN3C(=O)NC[C@H]3C2)cnn1CC(C)C	96484888	VXDOZDREEWTPME-LBPRGKRZSA-N	319.409	0.951	0	40	DCAB	
CC(C)N1CCN(C(=O)c2sccc2-n2cnnn2)CC1	71820967	OQCIKAJCUVIARZ-UHFFFAOYSA-N	306.395	0.890	0	40	DCAB	
COc1cc(CNC(=O)c2cc[nH]n2)ccc1OCC(N)=O	71815182	VXOBKTNLNJJUCB-UHFFFAOYSA-N	304.306	0.212	0	40	DCAB	
O=C(CCNC[C@@H]1CCCN1c1cccnn1)N1CCOCC1	72276766	XCWBFJGSCXGTDM-AWEZNQCLSA-N	319.409	0.284	0	40	DCAB	
CN(CC1CC1)C(=O)CN1CCO[C@@H](CNc2cccnn2)C1	78893729	QZVXVEMEODMXBX-AWEZNQCLSA-N	319.409	0.458	0	40	DCAB	
O=C1CCCN1CCN1CCCN(CC(=O)N2CCCC2)CC1	79954211	MFURDVCFAJKAEI-UHFFFAOYSA-N	322.453	0.239	0	40	DCAB	
CCCNC(=O)c1cc(S(=O)(=O)NCCO)ccc1C	408601394	GKZYVVFPRLVMHX-UHFFFAOYSA-N	300.380	0.405	0	40	DCAB	
COCCn1nnnc1CN1CCN(Cc2ccccc2)CC1	35310874	GGJRSLIMYTZMRV-UHFFFAOYSA-N	316.409	0.637	0	40	DCAB	
O=C(NC1CC1)c1nnc2n1C[C@H]1CN(CC3CC3)C[C@@H]1C2	306135186	OKIYDJSPPXJWJL-NWDGAFQWSA-N	301.394	0.684	0	40	DCAB	
C[C@@H]1C[C@H]1C(=O)N1CC2(C1)OCC[C@@H]2COCC(=O)N(C)C	306137057	QKJRRKDUDSCCON-JHJVBQTASA-N	310.394	0.365	0	40	DCAB	
Cc1cc(=O)c(OCC(=O)Nc2ccc(C(N)=O)cc2)c[nH]1	524735409	AWJSZKFRAHRXAM-UHFFFAOYSA-N	301.302	0.800	0	40	DCAB	
COC(=O)c1nc(NC(=O)CCCn2cnnn2)sc1C	524734639	XNTMVDCELSIBTM-UHFFFAOYSA-N	310.339	0.644	0	40	DCAB	
Cc1cc(C)n(CCNC(=O)c2nc(-c3cnccn3)no2)n1	42381570	YOMYMMCQZDBPMX-UHFFFAOYSA-N	313.321	0.770	0	40	DCAB	
CS(=O)(=O)CC[C@H](N)C(=O)N1CCc2c(Cl)cccc21	195544367	XHEYVUZKUIGRQQ-NSHDSACASA-N	316.810	0.991	0	40	DCAB	
O=S(=O)(C1CC1)N1CCCN(c2ncc(F)cn2)CC1	338482241	AXDZASFQECUNBD-UHFFFAOYSA-N	300.359	0.620	0	40	DCAB	
O=C(c1ccc(=O)[nH]c1)N1CCC[C@@H](Oc2cnccn2)C1	225467734	VDVWCLGGZRHMQO-GFCCVEGCSA-N	300.318	0.849	0	40	DCAB	
O=C(O)[C@@H]1C[C@@H](N2CCOCC2)CCN1C(=O)c1ccoc1	96069061	PZWKIRYQICFCQZ-STQMWFEESA-N	308.334	0.670	0	40	DCAB	
COCCO[C@@H]1C[C@H]2CN(C(=O)c3cnccn3)CCN2C1	96183204	PSLPNSWBCGDBJI-QWHCGFSZSA-N	306.366	0.038	0	40	DCAB	
COC(=O)[C@]1(C)N[C@H](c2cccc(F)c2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	231642772	NIWNVXFRJIUCRS-DSZLRUIBSA-N	320.320	0.633	0	40	DCAB	
O=C(c1ccncc1)N1CC[C@H]2[C@@H]1CC(=O)N2c1cncnc1	96245959	PLARVHJFTFZJHL-KBPBESRZSA-N	309.329	0.892	0	40	DCAB	
Cn1cc(CN2CCO[C@@H](CCc3cc(O)ncn3)C2)cn1	257325067	WRHLDZNJALJUFT-AWEZNQCLSA-N	303.366	0.749	0	40	DCAB	
CN(C)Cc1cncc([C@@H]2CCCN2S(=O)(=O)N(C)C)n1	257263088	LOINLSYLWABRJK-ZDUSSCGKSA-N	313.427	0.482	0	40	DCAB	
O=C(CCN1CCOCC1)N1CCC[C@@H](Cc2ccn[nH]2)C1	257255220	KGPXFZPPBLKDDG-AWEZNQCLSA-N	306.410	0.913	0	40	DCAB	
CNC(=O)[C@@H]1CN(C)CCN(C(=O)c2ccnn2C(C)C)C1	257336441	YOKVOJFXBDADHM-GFCCVEGCSA-N	307.398	0.214	0	40	DCAB	
COc1ccnc(N2CCN(S(=O)(=O)C(C)C)CC2)n1	1252483192	RUGVMKJIYROVLF-UHFFFAOYSA-N	300.384	0.345	0	40	DCAB	
CNC(=O)C[C@]1(COC)CCCN1C(=O)c1cccc(O)n1	585278315	RTNILNSTPMNTCU-HNNXBMFYSA-N	307.350	0.545	0	40	DCAB	
CCN(CC(=O)NC)C(=O)c1cc(C)nc2c1c(C)nn2C	44944720	GLQQYNFXGTXPGS-UHFFFAOYSA-N	303.366	0.793	0	40	DCAB	
O=C(O)[C@H]1CN(C(=O)c2cc(Cl)c3c(c2)OCO3)CCO1	49864845	TTWSDHXKDHZNGN-SNVBAGLBSA-N	313.693	0.994	0	40	DCAB	
COc1ccccc1COC[C@@H](O)CN1C(=O)CN(C)C1=O	66237366	ABYSSMSXUUVEBV-LBPRGKRZSA-N	308.334	0.467	0	40	DCAB	
CN1C[C@@H](C(=O)N2CCC(Oc3cccnn3)CC2)CC1=O	96119358	SGYJZAHWBPOBBM-NSHDSACASA-N	304.350	0.325	0	40	DCAB	
COC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OC)[C@H]1c1ccccn1	5881070	FUNLBBOUDWDMNK-VLXAULBPSA-N	321.329	0.467	0	40	DCAB	
C[C@H](O)Cn1c(NC2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C	4911627	DLTJJYZFXJYNGE-VIFPVBQESA-N	321.381	0.549	0	40	DCAB	
CC(C)N1C[C@@]2(COCC1=O)CN(C(=O)C1CCC1)CCO2	2037983751	DNNBCDPLNSTDJM-MRXNPFEDSA-N	310.394	0.651	0	40	DCAB	
COCCCN1CCO[C@H]2CN(C(=O)CC(C)(C)O)C[C@@H]21	2056223291	DKSFCWSUGIVLLR-STQMWFEESA-N	300.399	0.096	0	40	DCAB	
O=C(c1cncnc1)N1CC[C@H]2C[C@]21C(=O)NCc1cccnc1	2056224059	PZFAOMYACTVGEB-WMLDXEAASA-N	323.356	0.793	0	40	DCAB	
Cc1cc(N2CCN(Cc3nc(C)no3)CC2)nc(N(C)C)n1	2087124855	FWMZZWAFSOEHQH-UHFFFAOYSA-N	317.397	0.865	0	40	DCAB	
Cc1nc2ncnn2c(N2CCC(N3CC[C@H](O)C3)CC2)c1C	664598224	FZQFLBGCHBRGLK-AWEZNQCLSA-N	316.409	0.777	0	40	DCAB	
COc1cc(/C=C/C(=O)N[C@@H](C)C(N)=O)cc(OC)c1OC	40475740	BUDWTWKAJWKISX-CYNONHLPSA-N	308.334	0.716	0	40	DCAB	
CCC(NCCN(CC)CC)=C1C(=O)N(C)C(=O)N(C)C1=O	20332505	QKBVEEIIGMTMSB-UHFFFAOYSA-N	310.398	0.632	0	40	DCAB	
CCNC(=O)NC(=O)CNc1cc(S(C)(=O)=O)ccc1F	31556874	LTNDZWSDLZLBDB-UHFFFAOYSA-N	317.342	0.487	0	40	DCAB	
COC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1ccccc1Cl	31649078	OQCRQSHTRHNUQW-LLVKDONJSA-N	310.737	0.844	0	40	DCAB	
Nn1c(SCC(=O)N2CCc3ccccc32)nncc1=O	4338028	UVPGVCAJCHJVII-UHFFFAOYSA-N	303.347	0.034	0	40	DCAB	
CNC(=O)COc1ccc(S(=O)(=O)NCC(C)C)cc1	6326733	XZHGYUCOTNYAJD-UHFFFAOYSA-N	300.380	0.746	0	40	DCAB	
O=C(c1ccccc1)N1CCN(Cc2nnnn2C2CC2)CC1	29961424	BTRDZOFGJZPWJU-UHFFFAOYSA-N	312.377	0.966	0	40	DCAB	
CC(=O)NCC(=O)N1CCC2(CC1)CC(=O)N(CC1CCC1)C2	108529250	DOLUOXZDAPSIDD-UHFFFAOYSA-N	321.421	0.764	0	40	DCAB	
CC(C)c1nc(CC(=O)NC2CCN(CC(N)=O)CC2)cs1	46747253	FKUOVFIMYGRECK-UHFFFAOYSA-N	324.450	0.875	0	40	DCAB	
CNC(=O)CN1CCC(NC(=O)NCc2ccc(C)nc2)CC1	46868866	WEJSFSQSZUWCEO-UHFFFAOYSA-N	319.409	0.400	0	40	DCAB	
C[C@@H](CNC(=O)[C@H]1COCC(=O)N1Cc1ccccc1)N(C)C	89900642	PTPOBXMOUSSRFQ-DZGCQCFKSA-N	319.405	0.480	0	40	DCAB	
COCCOCC(=O)NCc1ccccc1Cn1cncn1	47638775	MVXPUVSIFGDVCS-UHFFFAOYSA-N	304.350	0.606	0	40	DCAB	
COc1cccc(CNC(=O)N2CC[C@@H](C(N)=O)C2)c1OC	56445071	AQNALRFQCJOGAR-LLVKDONJSA-N	307.350	0.721	0	40	DCAB	
CCCCn1c(NCCN(C)C)nc2c1c(=O)[nH]c(=O)n2C	1846565	XEFMMWPTSSNCKI-UHFFFAOYSA-N	308.386	0.197	0	40	DCAB	
Cc1nn(C)c2ncc(C(=O)N[C@H](C)CN3CCOCC3)cc12	44534807	QZLLJCGIYHXDSB-LLVKDONJSA-N	317.393	0.727	0	40	DCAB	
CC(C)NS(=O)(=O)c1ccc(C(=O)NCC(=O)O)cc1	3355870	UNDDMYFAGBTHLQ-UHFFFAOYSA-N	300.336	0.188	0	40	DCAB	
CCCc1noc(CCC(=O)N2CCN(CC(C)(C)O)CC2)n1	69876354	QPAGCTYRBPTNLB-UHFFFAOYSA-N	324.425	0.870	0	40	DCAB	
O=c1c2ccc(Cl)cc2ncn1[C@@H]1CS(=O)(=O)C[C@@H]1O	14198554	ASKKPIVUTWOFDT-MNOVXSKESA-N	314.750	0.380	0	40	DCAB	
CN(CC(=O)N1CCCC1)[C@H]1CCCN(c2cccnn2)C1	69872874	HWQJZPWFHWLPNM-AWEZNQCLSA-N	303.410	1.000	0	40	DCAB	
COC(=O)Cn1ncn2nc(-c3ccc(OC)cc3)cc2c1=O	6804662	PEFKOXJSTHCBKE-UHFFFAOYSA-N	314.301	0.740	0	40	DCAB	
CCc1c(C(=O)CN2CCOC[C@H]2C(N)=O)[nH]c(C)c1C(C)=O	92228891	DECDSQMTPDWCKN-LBPRGKRZSA-N	321.377	0.457	0	40	DCAB	
Cc1nnc(SCC(=O)Nc2cccc(C(=O)O)c2)n1N	409152306	IVPUHZJTZUCRMP-UHFFFAOYSA-N	307.335	0.729	0	40	DCAB	
CN1C(=O)[C@@H]2CN(CCc3ccccc3)CN[C@H]2N(C)C1=O	19324470	ZBNKICCIUZBYMP-KGLIPLIRSA-N	302.378	0.558	0	40	DCAB	
CC(=O)N1CCC(C(=O)N2CCC[C@@H](n3cncn3)C2)CC1	72272251	SKNUNSXQWIYGGV-CQSZACIVSA-N	305.382	0.700	0	40	DCAB	
Cc1cccc(OCCNC(=O)Cn2cnnc2[S@](C)=O)c1	71804141	GLMHOEDFFXJIBJ-JOCHJYFZSA-N	322.390	0.519	0	40	DCAB	
Cc1nc(CCNC(=O)[C@@H](C)n2c(=O)oc3ccccc32)n[nH]1	95389608	LWUXQPHKDMZXMP-SECBINFHSA-N	315.333	0.941	0	40	DCAB	
COC(=O)[C@H](CC(C)C)OC(=O)CSc1nnnn1C	95459578	KVLXZPCZWCSRFM-QMMMGPOBSA-N	302.356	0.433	0	40	DCAB	
CCOCCCNC(=O)CCc1ccc(S(N)(=O)=O)cc1	408600894	DCXBMDNXHQKMOL-UHFFFAOYSA-N	314.407	0.809	0	40	DCAB	
O=S1(=O)CC[C@H](NS(=O)(=O)/C=C\c2ccccc2)C1	33395867	HJZWFMSWPHKQTD-PWWFUAJNSA-N	301.389	0.764	0	40	DCAB	
O=C(NCCn1ncccc1=O)c1ccc(N2CCCC2)nn1	75172605	RLZDITFIABWVCX-UHFFFAOYSA-N	314.349	0.064	0	40	DCAB	
Cc1cc(N2CCC(C(N)=O)CC2)nc(C2CCNCC2)n1	72364949	HQSRIZWJBNOCMU-UHFFFAOYSA-N	303.410	0.954	0	40	DCAB	
Cn1ncc2c(N3CCn4c(nnc4C(F)(F)F)C3)ncnc21	337885458	XOFTWCYPZOMAFE-UHFFFAOYSA-N	324.270	0.994	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@@]1(CN)C(=O)O	218084027	GOWUMOXBLFACIF-OUCADQQQSA-N	313.375	0.625	0	40	DCAB	
Cc1ccc(-n2c(=O)[nH]c(C(=O)O)c(CN(C)C)c2=O)cc1	222658953	UAGKWWKNJSPQOB-UHFFFAOYSA-N	303.318	0.594	0	40	DCAB	
O=C(CNC(=O)c1cnccn1)NCCc1nc2ccccc2[nH]1	96117876	YJXXXQIRHXUBIC-UHFFFAOYSA-N	324.344	0.442	0	40	DCAB	
Cc1nccn1[C@@H]1CC[C@@H](NC(=O)CCc2ccnn2C)[C@H]1O	257254895	KFDYPXLTWALQAI-IIAWOOMASA-N	317.393	0.738	0	40	DCAB	
Cc1cc(CC[C@H]2CN(C(=O)c3nccn3C)CCO2)ncn1	257216984	CWZKXBQOEOQGFH-AWEZNQCLSA-N	315.377	0.992	0	40	DCAB	
CNC(=O)[C@]1(c2cnccn2)CCCN1C(=O)CN1CCCC1	257327517	XBQHQSZSFGPFRZ-MRXNPFEDSA-N	317.393	0.136	0	40	DCAB	
CN1CCN(S(=O)(=O)c2ccccc2)[C@@H](C(=O)N(C)C)C1	257327400	XBECFDKXFFOMCO-CYBMUJFWSA-N	311.407	0.080	0	40	DCAB	
O=C(COc1ccc(F)cc1)N1CC(CN2C(=O)COC2=O)C1	575615101	BXBQDTIAPBCUFC-UHFFFAOYSA-N	322.292	0.642	0	40	DCAB	
CC(=O)NCC(=O)N1CC[C@H](Cc2cccc(C)c2)[C@@H](O)C1	585279803	PQHNNIYUGDBGJS-CVEARBPZSA-N	304.390	0.883	0	40	DCAB	
CNC(=O)NC(=O)[C@@H](C)N(C)CC(=O)Nc1cccc(C)n1	65610393	UHWUBABTEGAJGD-SNVBAGLBSA-N	307.354	0.104	0	40	DCAB	
O=C(c1cnn2c1OCCC2)N1CCN(c2ncccn2)CC1	85555364	IIJNSBHQMMVXSU-UHFFFAOYSA-N	314.349	0.418	0	40	DCAB	
CCc1cnc2c(c1N[C@@H](C)COC)c(=O)n(C)c(=O)n2C	22767711	NCLSDFHZFGYBJK-VIFPVBQESA-N	306.366	0.641	0	40	DCAB	
COc1ccnc(N2CCN(c3nccn4nccc34)CC2)n1	1889139038	YAYJLYIQKCVMEN-UHFFFAOYSA-N	311.349	0.855	0	40	DCAB	
O=S(=O)(NCC1(N2CCOCC2)CCC1)c1cccnc1	1776008958	SZMDNWCYCJHQLQ-UHFFFAOYSA-N	311.407	0.615	0	40	DCAB	
CC(C)NC(=O)c1nc2c(o1)CCN(C(=O)[C@@H]1CCCO1)C2	2056225578	RVXZMHLOUZAYAB-LBPRGKRZSA-N	307.350	0.877	0	40	DCAB	
O=C(NCCNC(=O)c1nc(C2CC2)no1)c1cccnc1	15082899	QQQCPMSOKMSWQV-UHFFFAOYSA-N	301.306	0.502	0	40	DCAB	
CN(C)S(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1	35598305	PKIABIQHDVGVKI-UHFFFAOYSA-N	323.422	0.487	0	40	DCAB	
CNC(=O)CN1CCC[C@@H](C(=O)N2CCC(F)(F)CC2)C1	2298104151	JBZNUGVONHYSSD-LLVKDONJSA-N	303.353	0.702	0	40	DCAB	
CCOc1c(N[C@@H](Cc2ccc(O)cc2)C(=O)O)c(=O)c1=O	100397002	LDKXSKLHMMIZDV-JTQLQIEISA-N	305.286	0.495	0	40	DCAB	
COc1ccc(CNC(=O)N2CCS(=O)CC2)cc1OC	69420254	HFNKCTUPEFXVQQ-UHFFFAOYSA-N	312.391	0.978	0	40	DCAB	
CCCN1C[C@@H](NC(=O)[C@H]2COc3ccccc3O2)CC1=O	20996163	UVWMZPAZONTGRL-SMDDNHRTSA-N	304.346	0.954	0	40	DCAB	
Cc1nn(C)c(C)c1CNC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O	6921001	FJJQBBLQDBWKOM-VOAKCMCISA-N	307.350	0.531	0	40	DCAB	
Cc1noc(C)c1CN1CCN(C(=O)[C@@H]2COCCO2)CC1	47091860	YFKCQKOJXAHCBC-AWEZNQCLSA-N	309.366	0.351	0	40	DCAB	
Cc1cc(C)n2nc(C(=O)NCCN3CCCCC3)nc2n1	47140820	SIPKNWZKXZKYCB-UHFFFAOYSA-N	302.382	0.957	0	40	DCAB	
COc1ccccc1OCCNC(=O)CN1CCN(C)C[C@@H]1C	89939036	ICXHBISOZXPVLL-AWEZNQCLSA-N	321.421	0.826	0	40	DCAB	
CCCCCn1c(N2CCNCC2)nc2c1c(=O)[nH]c(=O)n2C	2029960	OUSLXRFGRYFMIR-UHFFFAOYSA-N	320.397	0.023	0	40	DCAB	
C[C@H](NC(=O)CCn1nnc2ccccc2c1=O)[C@H]1CCCO1	27883104	ITEOZVTZWFZFFI-SMDDNHRTSA-N	316.361	0.865	0	40	DCAB	
C[C@H](C(=O)NC1CC1)N1CCC(c2ccnn2CCO)CC1	58343358	ZVLQSZWHJYTYBT-GFCCVEGCSA-N	306.410	0.722	0	40	DCAB	
CCn1cc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c(C(N)=O)n1	36611037	ZFIUTISUNPNCGM-DTWKUNHWSA-N	308.338	0.831	0	40	DCAB	
Cc1ccc(CNC(=O)CN2CCN(C[C@H](C)O)CC2)cc1F	69652255	FNZAWOBGFYJDAQ-AWEZNQCLSA-N	323.412	0.749	0	40	DCAB	
Cc1ccc(CN(C)C(=O)CN2CCN(C[C@H](C)O)CC2)o1	69656618	DWHVYOVONJLVLL-ZDUSSCGKSA-N	309.410	0.545	0	40	DCAB	
CCNC(=O)NC(=O)[C@H](C)OC(=O)[C@H]1COc2ccccc2O1	6612510	OKAPATYHJOVFJD-JOYOIKCWSA-N	322.317	0.604	0	40	DCAB	
O=C(Cc1ccc2c(c1)OCCO2)NCCN1CCOCC1	20447720	DSJPJBFPLAPXNW-UHFFFAOYSA-N	306.362	0.449	0	40	DCAB	
Cn1c(CNC(=O)CCCc2ccccc2)cc(=O)n(C)c1=O	6719821	IXNVYYDOOUKXNB-UHFFFAOYSA-N	315.373	0.723	0	40	DCAB	
CNC(=O)Cn1nnc([C@@H](NC(=O)c2ccccc2)C(C)C)n1	70005445	YLNPKVHSYGPMKY-ZDUSSCGKSA-N	316.365	0.546	0	40	DCAB	
NC(=O)CN1CCCN(C(=O)COc2cccc(F)c2)CC1	71829380	AVXQIENKHBMSFR-UHFFFAOYSA-N	309.341	0.224	0	40	DCAB	
CCOc1ccccc1N(C)C(=O)Cn1ccc(=O)[nH]c1=O	97021466	DFKCOULGRAQTET-UHFFFAOYSA-N	303.318	0.598	0	40	DCAB	
CCCc1noc(CN2CCN(c3cnn(C)c3)C(=O)C2)n1	84759055	KSWLICDKEFLWOS-UHFFFAOYSA-N	304.354	0.604	0	40	DCAB	
NC(=O)c1cncc(N2CCC(OCCN3CCCC3)CC2)n1	301520279	CYYWKPBUYFJRQL-UHFFFAOYSA-N	319.409	0.657	0	40	DCAB	
CCCOc1nccnc1N1CC[C@H](S(=O)(=O)NC)C1	527933956	JPEAPCONVXONEP-JTQLQIEISA-N	300.384	0.393	0	40	DCAB	
CS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(CN)C(=O)O	218510006	ICSKYLWBWXKUCE-JFGNBEQYSA-N	303.767	0.880	0	40	DCAB	
Cc1ccc2nnc(C(=O)NCCCN3CCOCC3)nc2c1	46088643	JARYGYXZBNGOQT-UHFFFAOYSA-N	315.377	0.785	0	40	DCAB	
CC(=O)N1CCN(C(=O)NC(C)C)C[C@]2(CC(=O)N(C)C2)C1	96143447	WVPLSMAJXONFPK-HNNXBMFYSA-N	310.398	0.117	0	40	DCAB	
c1csc(CN2CCn3c(CN4CCOCC4)nnc3C2)n1	96058943	INCHEDTZASQLOI-UHFFFAOYSA-N	320.422	0.583	0	40	DCAB	
CCOC[C@@H]1CN(S(=O)(=O)N(C)C)Cc2cnn(C)c21	96198259	IHYYIQBRPOSWNM-NSHDSACASA-N	302.400	0.162	0	40	DCAB	
CN(C)C[C@H]1CO[C@]2(COCCN(S(=O)(=O)C3CC3)C2)C1	96051965	WNJRAANABOXWLF-GXTWGEPZSA-N	318.439	0.148	0	40	DCAB	
CN(C)C(=O)NC[C@]12COC[C@H]1CN(Cc1ccccn1)C2	96108297	RAPMHFWJVJIZFU-CJNGLKHVSA-N	304.394	0.801	0	40	DCAB	
CCOCCN1CC[C@H]2OCC[C@@H](C(=O)N3CCCO3)[C@@H]2C1	96043400	KGAOWZOLJGHHQP-QLFBSQMISA-N	312.410	0.914	0	40	DCAB	
c1ncn(Cc2cnc3n2CCN(CC2CCOCC2)C3)n1	96201156	KGOVFZRVLSHEGC-UHFFFAOYSA-N	302.382	0.765	0	40	DCAB	
CN1CCN(C(=O)c2noc3c2CCCC3)C[C@@H](C(N)=O)C1	257250920	JOOXTLFNRVGVOG-JTQLQIEISA-N	306.366	0.043	0	40	DCAB	
Cc1nc(-c2ncc[nH]2)cc([C@H]2CCN(S(C)(=O)=O)C2)n1	257317397	VJOXGVYFSXKGAL-JTQLQIEISA-N	307.379	0.924	0	40	DCAB	
O=C(Cn1nnc(COc2ccccc2)n1)NC[C@H]1CCOC1	41938888	UATRKAGTAMMULG-GFCCVEGCSA-N	317.349	0.405	0	40	DCAB	
Cc1cc(O)nc([C@@H]2CN(C(=O)c3ccnnc3)CCO2)n1	257259750	KZUQYYQAMKAWDM-NSHDSACASA-N	301.306	0.494	0	40	DCAB	
O=C(CO)N1CCC[C@@](O)(CN2CCC(F)(F)CC2)CC1	257288842	PVYKZQLDIXOZMM-ZDUSSCGKSA-N	306.353	0.453	0	40	DCAB	
CC(=O)N1[C@H]2CCN(C(=O)c3ccon3)C[C@@H]2C[C@]1(C)CO	257343088	ZRLHGZFWIAJXSE-CORIIIEPSA-N	307.350	0.509	0	40	DCAB	
COCCNC(=O)[C@@H]1CN(C(=O)[C@H]2C[C@@H]2C)Cc2ccnn21	575403291	GXNHPKXGEDCPMM-DRZSPHRISA-N	306.366	0.185	0	40	DCAB	
O=C(NC[C@H]1CCS(=O)(=O)C1)OCCN1CCCCC1	575424204	SZJYBMLCBSXICT-GFCCVEGCSA-N	304.412	0.633	0	40	DCAB	
CC(C)CN1CCO[C@H](CNC(=O)[C@@H]2CCN(C)C(=O)C2)C1	44332067	WJBKZTRALYELSX-ZIAGYGMSSA-N	311.426	0.328	0	40	DCAB	
Cc1ncc(Cl)c(C(=O)N2C[C@H](C)N(CCO)[C@H](C)C2)n1	562627985	DZCNXQUPXJJMJT-AOOOYVTPSA-N	312.801	0.966	0	40	DCAB	
COc1cccc(N2CCN(C[C@H]3CNC(=O)CO3)CC2)c1	1888842748	NVTLJOYYQILBRS-OAHLLOKOSA-N	305.378	0.332	0	40	DCAB	
CNC(=O)[C@@]1(n2cccn2)CCCN(C(=O)c2cccnc2)C1	2055771911	IEAHXAYBSWHZIJ-MRXNPFEDSA-N	313.361	0.656	0	40	DCAB	
CSCC[C@@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	27744095	PESQCPHRXOFIPX-VXGBXAGGSA-N	312.391	0.585	0	40	DCAB	endogenous,in-man
COC(=O)c1c(C)oc(C)c1S(=O)(=O)N1CCNCC1	32627637	AUGGYXRPGPQYCZ-UHFFFAOYSA-N	302.352	0.277	0	40	DCAB	in-vitro
C[C@H](Cn1ccnc1)NC(=O)[C@@H]1CCCCN1S(C)(=O)=O	42535749	JESBOMOVLKLFAM-NEPJUHHUSA-N	314.411	0.202	0	40	DCAB	
CS(=O)(=O)NC1CC2(CCN(C(=O)c3ccncn3)C2)C1	108524654	UITFNQMLPFPZSK-UHFFFAOYSA-N	310.379	0.021	0	40	DCAB	
CS(=O)(=O)NCC(=O)N1CCC[C@H](c2nccs2)C1	109053077	VIXYJFWXKKAHGO-VIFPVBQESA-N	303.409	0.398	0	40	DCAB	
O=C(C1CC1)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	25382200	VAVODQSOTSIPFR-HNNXBMFYSA-N	316.357	0.907	0	40	DCAB	
CN(Cc1ccccc1F)C(=O)CN1CCC(C(N)=O)CC1	8317643	MJYBPKWBCDXVPW-UHFFFAOYSA-N	307.369	0.981	0	40	DCAB	
O=C(NCCc1cccnc1)N1CCN(c2ncccn2)CC1	26312944	WXOFXJRVXALGMB-UHFFFAOYSA-N	312.377	0.946	0	40	DCAB	
C[C@H](CN1CCOCC1)NC(=O)NC[C@H](c1ccco1)N(C)C	44949308	CBLDOLYUEWSAHL-ZIAGYGMSSA-N	324.425	0.902	0	40	DCAB	
NC(=O)C1CCN(C(=O)[C@@H]2CCCN(c3ncccn3)C2)CC1	45131315	ZMKNZMHNIXJKEZ-CYBMUJFWSA-N	317.393	0.417	0	40	DCAB	
C[C@H]1CN(C(=O)CNC(=O)c2ccc3c(c2)OCO3)CCO1	11498585	MXFVXMOUTLMSOB-JTQLQIEISA-N	306.318	0.392	0	40	DCAB	
C[C@@H](CN1CCOCC1)NC1=NS(=O)(=O)c2ccccc21	48336692	RJYGYIJVQYVMGK-NSHDSACASA-N	309.391	0.446	0	40	DCAB	
C[C@@H](CCc1ccccc1)NC(=O)Cn1ccc(=O)[nH]c1=O	12925350	IAXQHNIWEAUEAY-LBPRGKRZSA-N	301.346	0.674	0	40	DCAB	
CC(C)(C)OC(=O)NCC1(N2CCC[C@H]2C(=O)O)COC1	306145948	WYZHDPGSZWDMND-JTQLQIEISA-N	300.355	0.829	0	40	DCAB	
Cc1nc2n(n1)C[C@@H](NCCC(=O)Nc1cc(C)on1)CC2	69950664	DOTCTULFAZGOSM-NSHDSACASA-N	304.354	0.816	0	40	DCAB	
CCNS(=O)(=O)[C@@H]1CCN(c2nc(C3CC3)ns2)C1	92699757	OOIMZQHHQQIGJJ-SECBINFHSA-N	302.425	0.934	0	40	DCAB	
CCCn1c(S[C@H](C)C(=O)NC[C@@H]2CCCO2)n[nH]c1=O	8183936	GXJGTEFDXOKHPV-ZJUUUORDSA-N	314.411	0.757	0	40	DCAB	
CCc1nccn1[C@H]1CCCN(C(=O)CN2C(=O)CNC2=O)C1	71870670	KRPCLVGPNGOSNA-NSHDSACASA-N	319.365	0.161	0	40	DCAB	
C[C@@H](C(N)=O)N1CCN(C(=O)Cc2ccccc2Cl)CC1	71830910	QGGCQEVMJNNXFV-NSHDSACASA-N	309.797	0.901	0	40	DCAB	
CC(C)c1nc2c(n1C)CCN([C@H]1CS(=O)(=O)C[C@@H]1O)C2	71880221	YQCBHCDFIQSWJP-STQMWFEESA-N	313.423	0.060	0	40	DCAB	
Cc1ccc(N2CCC[C@@H](NCCCS(C)(=O)=O)C2)nn1	72276676	IAUBYQVXFAMRIX-CYBMUJFWSA-N	312.439	0.778	0	40	DCAB	
CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(OC)ccc1C	22229553	GIDRRTIEDZYXPQ-LBPRGKRZSA-N	312.391	0.903	0	40	DCAB	
C[C@@H](CC(=O)N[C@@H]1CCC(=O)N(C)C1)NC(=O)C1CCCC1	89894528	PBMJMJALTOEGDK-WCQYABFASA-N	309.410	0.808	0	40	DCAB	
CCS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)C1(CO)CO	218146969	KXNQSQYLYZCQBS-STQMWFEESA-N	314.359	0.287	0	40	DCAB	
Nc1ccc(N2CCCC2)c(C(=O)NCCN2CCOCC2)c1	35703657	NELUVSGOWFVTLN-UHFFFAOYSA-N	318.421	0.931	0	40	DCAB	
Cc1ccc(C(=O)N(C)CC(=O)N2CCC[C@@H](C(=O)O)C2)o1	180168112	LNTCGGORVHBIAQ-LLVKDONJSA-N	308.334	0.983	0	40	DCAB	
CSCC[C@@](C)(O)CNC(=O)C(=O)NCc1cccs1	75157609	OTDPNFHXHMNQIT-CYBMUJFWSA-N	316.448	0.985	0	40	DCAB	
O=C1NC(=O)c2cc(S(=O)(=O)NNc3ccccc3)ccc21	226860441	QQSOHWFWGZVKQV-UHFFFAOYSA-N	317.326	0.876	0	40	DCAB	
N[C@@H]1CCN(c2nccn3c(=O)n(Cc4ccccc4)nc23)C1	96530685	XAWQFUOTEYXDIU-CYBMUJFWSA-N	310.361	0.477	0	40	DCAB	
Cn1cc(N2C(=O)C[C@@H]3[C@H]2CCN3c2ncc(F)cn2)cn1	248127605	MGMLAGABUDJANX-VXGBXAGGSA-N	302.313	0.733	0	40	DCAB	
Cn1nccc1C(=O)N1CC[C@@H](c2[nH]ncc2S(C)(=O)=O)C1	257291952	QJJIPMZYLGJBOO-SECBINFHSA-N	323.378	0.176	0	40	DCAB	
COc1cc(CNC[C@H]2CCS(=O)(=O)C2)cc2c1OCO2	42187538	FMEPWBNPZHPWNS-SNVBAGLBSA-N	313.375	0.948	0	40	DCAB	
C[C@@H]1Oc2ccccc2O[C@H]1C(=O)Nc1ncn(CC(=O)O)n1	647784490	WKAJJUXBXSDBSR-QPUJVOFHSA-N	318.289	0.530	0	40	DCAB	
C[C@@H]1C[C@@H]1C(=O)N1Cc2cccn2C[C@H](OCC(=O)N(C)C)C1	575402663	AJVBRQJYKJJCND-SNPRPXQTSA-N	319.405	0.960	0	40	DCAB	
CNC(=O)C[C@]1(COC)CCCN1C(=O)Cc1c(C)n[nH]c1C	585278940	WYAIIMKNAISRPU-INIZCTEOSA-N	322.409	0.713	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)N(C[C@H]1CCOC1)C1CC1	42871940	IYZRXVKEUJIHSP-MNOVXSKESA-N	302.396	0.384	0	40	DCAB	
CCOC[C@@H]1Cc2c(ncn2C)CN1C(=O)c1ccnn1C	585094588	CRLLLGQWPGSNQI-NSHDSACASA-N	303.366	0.757	0	40	DCAB	
Cc1cncc(C(=O)N(CC(C)C)C[C@@H]2COC[C@@H](O)[C@H]2O)c1	585287717	CAIIVKPINJZGOY-OAGGEKHMSA-N	322.405	0.856	0	40	DCAB	
CC(C)NC[C@]1(O)CN(C(=O)CCc2ccccc2)C[C@H]1O	585291317	NIPNUWACFZNFJR-WBVHZDCISA-N	306.406	0.551	0	40	DCAB	
COc1ccc(OCC(=O)NCC2(C(N)=O)CCOCC2)cc1	47930984	RAZRCFNNWBPKHE-UHFFFAOYSA-N	322.361	0.472	0	40	DCAB	
CC[C@H](Sc1nnc(O)[nH]c1=O)C(=O)NCc1ccco1	71405396	JICAJPWBRNARAN-QMMMGPOBSA-N	310.335	0.651	0	40	DCAB	
COCCNC(=O)NCC1CCN(c2ccc(C)nn2)CC1	70930075	XEJGQJOGCPNKPN-UHFFFAOYSA-N	307.398	0.947	0	40	DCAB	
Cc1cc(S(=O)(=O)N[C@@H](C(N)=O)C(C)C)cnc1Cl	78771672	GCHSCFRSYAKUBW-SECBINFHSA-N	305.787	0.832	0	40	DCAB	
CCS(=O)(=O)N1CCC2(CC1)CNC(=O)c1ccccc1O2	19520292	RCNZZOLZGYCXOJ-UHFFFAOYSA-N	324.402	0.993	0	40	DCAB	
O=C([C@@H]1CN(c2ncc(F)cn2)CCO1)N1CCSCC1	1888835122	VQYCLWYTPASAES-NSHDSACASA-N	312.370	0.396	0	40	DCAB	
CCOC(=O)Cc1csc(NC(=O)c2ccc(=O)[nH]n2)n1	5251612	QPKPFDAGPMALLQ-UHFFFAOYSA-N	308.319	0.584	0	40	DCAB	
O=C(NCc1ccc2c(c1)OCO2)N[C@H]1CCS(=O)(=O)C1	31034953	AWCFCXSOECLSBY-JTQLQIEISA-N	312.347	0.402	0	40	DCAB	
CS(=O)(=O)Nc1cccc(NC(=O)c2ccc(O)nn2)c1	31133279	ZKOGCQOBGHUBGU-UHFFFAOYSA-N	308.319	0.806	0	40	DCAB	
C[C@H](NC(=O)COCC1CC1)c1ccc(S(N)(=O)=O)cc1	40535341	HRCZYJULYUOISS-JTQLQIEISA-N	312.391	0.938	0	40	DCAB	
C[C@H]1CN(CC(=O)N2CCN(c3ncccn3)CC2)[C@H](C)CO1	40501483	JNQIWOPHFMZZIY-KGLIPLIRSA-N	319.409	0.234	0	40	DCAB	
C[C@H]1COCCN1C(=O)NCc1ccnc(N2CCOCC2)c1	45845315	ABZQZJQNNCURJN-ZDUSSCGKSA-N	320.393	0.849	0	40	DCAB	
CN(CC(=O)NC(C)(C)C)Cc1nc2c(cnn2C)c(=O)[nH]1	52799390	FYSOGFQYQMOHBZ-UHFFFAOYSA-N	306.370	0.003	0	40	DCAB	
CC(C)N1CCN(S(=O)(=O)c2ncn(C)c2Cl)CC1	35215989	BRQRTCPVUNYSSA-UHFFFAOYSA-N	306.819	0.788	0	40	DCAB	
O=C(NC[C@H]1CCS(=O)(=O)C1)c1ccc(-n2cncn2)cc1	44721447	QFEBBGNAYOJDDI-LLVKDONJSA-N	320.374	0.432	0	40	DCAB	
CS(=O)(=O)N1CCC(NCc2cccc3c2OCO3)CC1	36324012	LEKROJRFIPUDMH-UHFFFAOYSA-N	312.391	0.929	0	40	DCAB	
COc1cc(N)c(Cl)cc1C(=O)OCC(=O)NC(N)=O	3430971	IGDOKNONJYOVDD-UHFFFAOYSA-N	301.686	0.283	0	40	DCAB	
C[C@H](NC(=O)NC(C(N)=O)C(N)=O)c1ccc(Cl)s1	48448222	JXYGWGXKEMYPLB-BYPYZUCNSA-N	304.759	0.101	0	40	DCAB	
COc1cc(C)nc(N2CCN(Cc3nccn3C)CC2)n1	69667828	RUJWYHGLPWVAOQ-UHFFFAOYSA-N	302.382	0.849	0	40	DCAB	
CC(=O)N1CCC[C@H]1[C@H]1CCCN1CCCS(C)(=O)=O	69924126	JSTBYRSMTWHRHU-KGLIPLIRSA-N	302.440	0.896	0	40	DCAB	
O=C(O)CNS(=O)(=O)c1ccc2c(c1)NC(=O)CS2	4200302	KNJYUNQQCFAMNY-UHFFFAOYSA-N	302.333	0.094	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1cc(=O)c2ccccc2o1	5345809	BXGUJOOGDHGOSI-VIFPVBQESA-N	307.327	0.710	0	40	DCAB	
COc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1C	4505468	RQUYTZVUDZTQME-JTQLQIEISA-N	319.404	0.469	0	40	DCAB	
O=C1CC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)C(=O)N1	6784437	OQHBEOPUICFFOS-SECBINFHSA-N	302.739	0.424	0	40	DCAB	
O=C(CN1CSCC1=O)NC[C@H]1COc2ccccc2O1	15325159	PGMPFCTYWXRGOP-JTQLQIEISA-N	308.359	0.476	0	40	DCAB	
Cn1ccc(C(=O)N2CCN(C[C@H](O)C(C)(C)C)CC2)cc1=O	71864321	FUCPYXASKFCIDA-AWEZNQCLSA-N	321.421	0.550	0	40	DCAB	
O=c1[nH]c(O)nnc1SCc1nc2ccccc2c(=O)[nH]1	9668025	QAASLXPUPPKLSP-UHFFFAOYSA-N	303.303	0.399	0	40	DCAB	
COc1ccc(C(=O)N2C[C@H](C)[C@@H](N3CCOCC3)C2)nn1	76053631	JPUUUNVJHZYOKN-AAEUAGOBSA-N	306.366	0.278	0	40	DCAB	
CN(C)C(=O)CN(C1CCCCC1)[C@H]1CCS(=O)(=O)C1	95977257	INKKLPUNJNRTJF-ZDUSSCGKSA-N	302.440	0.896	0	40	DCAB	
CCc1nc(Cn2cnc3c(nnn3-c3ccccc3)c2=O)no1	89290029	JGEFWWAHEUKFOA-UHFFFAOYSA-N	323.316	0.971	0	40	DCAB	
O=C1C[C@H](N2CCN(CCO)CC2)C(=O)N1c1ccccc1F	36634081	ZLSBAAUQXIRYQP-AWEZNQCLSA-N	321.352	0.068	0	40	DCAB	
COCCNC(=O)[C@]12COC[C@H]1CN(Cc1ccccn1)C2	96110028	QPRWBGQEJNPQAT-CZUORRHYSA-N	305.378	0.293	0	40	DCAB	
O=C(Cc1ccc(-n2cccn2)cc1)NC[C@]1(O)CCOC1	96484669	XOEHPQPOWNHMPX-MRXNPFEDSA-N	301.346	0.682	0	40	DCAB	
O=C(Cn1cccnc1=O)N1CCN(c2ccc(F)cc2)CC1	42016224	APJIXGRCGARBSK-UHFFFAOYSA-N	316.336	0.731	0	40	DCAB	
CCS(=O)(=O)N(C)C[C@]1(O)CCCN(c2cnccn2)C1	257278973	OELLUAHDOUHMLM-CYBMUJFWSA-N	314.411	0.089	0	40	DCAB	
CCCCNC[C@@]1(O)CCN(C(=O)Cc2ccccc2)C[C@@H]1O	585290657	SHTDOYSHRJJHKA-WMZOPIPTSA-N	320.433	0.943	0	40	DCAB	
CN1C[C@@H](NC(=O)[C@H]2CCS(=O)(=O)C2)Cc2ccccc21	585141750	XLIBKZGPWVFLPR-STQMWFEESA-N	308.403	0.598	0	40	DCAB	
C[C@H](C(=O)N1CCCN(C[C@@H]2CCCO2)CC1)S(C)(=O)=O	44949535	OGHHCHPEBOADQG-OLZOCXBDSA-N	318.439	0.133	0	40	DCAB	
CCCN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)/C=C/c1cnc[nH]1	643586283	UHVQSKZBDCEWQH-HKDJZGNISA-N	309.366	0.030	0	40	DCAB	
Cc1cc(C(=O)NCCOCCN2C(=O)CCC2=O)c(C)o1	575606033	JGFBDARBZJDSKT-UHFFFAOYSA-N	308.334	0.792	0	40	DCAB	
CCC[C@H](O)C[C@@H]1C[C@H](O)C=C[C@H](O)[C@@H](O)C(C)(C)C(=O)O1	585660726	SGGHIPLOACRCAZ-MQLXINIDSA-N	316.394	0.518	0	40	DCAB	biogenic,in-vitro
CS(=O)(=O)N1CCCc2cc(C(=O)N3CCOCC3)ccc21	6767119	CJEIARRCJFEKMA-UHFFFAOYSA-N	324.402	0.871	0	40	DCAB	
COc1cc(OC)[nH]c(=N[C@@H]2CCN(C3CCOCC3)C2)n1	1889081530	YAXNQTAEZKFVOS-LLVKDONJSA-N	308.382	0.581	0	40	DCAB	
O=C(CCn1ccc(O)nc1=O)N1CC(Oc2cccnc2)C1	238971537	ZLMPNFHVSGOPFI-UHFFFAOYSA-N	316.317	0.024	0	40	DCAB	
O=C(NCCO)c1ncn2c1CC[C@@H](C(=O)N1CCCCC1)C2	2055713358	DUDZXMLZAUUUCL-GFCCVEGCSA-N	320.393	0.180	0	40	DCAB	
C[C@H]1CN(Cc2ccn(C)c(=O)c2)CCN1Cc1cnn(C)c1	2298029959	YSSRZOLJTPCWDQ-AWEZNQCLSA-N	315.421	0.825	0	40	DCAB	
CC(C)N1C[C@@H](C(=O)NCCNC(=O)c2ccccc2)CC1=O	46196117	UUFXRPAVFJVXOH-AWEZNQCLSA-N	317.389	0.790	0	40	DCAB	
O=C(Cc1n[nH]c(=O)c2ccccc12)NC1CCC(O)CC1	7736757	LUMKPOFTZOHZML-UHFFFAOYSA-N	301.346	0.885	0	40	DCAB	
COCCO[C@H](C)C(=O)N1C[C@@H](C)[C@@H](N2CCOCC2)C1	76053606	SNGMNZRTTCQJLC-MCIONIFRSA-N	300.399	0.217	0	40	DCAB	
C[C@H](NC(=O)N1CCN(c2cnccn2)CC1)[C@H]1CCCO1	26397993	AAGAWQJZNCNENB-QWHCGFSZSA-N	305.382	0.876	0	40	DCAB	
Cn1c(=O)n(CCN)c(=O)c2c3c(cnc21)C(=O)CC(C)(C)C3	22610612	OOBCUHIATALBGB-UHFFFAOYSA-N	316.361	0.209	0	40	DCAB	
CN1CC[C@@H](NC(=O)Cn2cnnn2)[C@H]1c1ccc(F)c(F)c1	108460745	YJZSPVYSNXJXGG-TZMCWYRMSA-N	322.319	0.513	0	40	DCAB	
N=C(N)NC1=NC(=O)[C@@H](CC(=O)NCc2ccccc2)S1	20636291	DLGUABTYFHJRNI-SECBINFHSA-N	305.363	0.174	0	40	DCAB	
CC(=O)N1CCCN(Cc2nc3ccccc3c(=O)[nH]2)CC1	27564586	IRQVQZXRELBIDF-UHFFFAOYSA-N	300.362	0.977	0	40	DCAB	
O=C(NCCNC(=O)C1CCN(CC(F)(F)F)CC1)C1CC1	44835224	YVCZMGKGPVKTEW-UHFFFAOYSA-N	321.343	0.903	0	40	DCAB	
CNC(=O)CN(C)S(=O)(=O)c1c(C)cc(OC)cc1C	44915138	AMZYAHIVSIIQOG-UHFFFAOYSA-N	300.380	0.679	0	40	DCAB	
Cc1cc(CN(C)C(=O)[C@@H](CC(C)C)NS(C)(=O)=O)no1	44916664	AVVHHTIRVGLETB-GFCCVEGCSA-N	317.411	0.905	0	40	DCAB	
CN1CCO[C@H](CNC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)C1	58341855	YVDKIVSJRIBDFL-UKRRQHHQSA-N	317.389	0.486	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)N[C@@H]1c2ccccc2C[C@@H]1O	48234646	WYYYKLPCFOSTRP-KGYLQXTDSA-N	310.375	0.131	0	40	DCAB	
O=C(NC[C@H]([C@H]1CCOC1)N1CCOCC1)Nc1ccccn1	45536682	BHWYUCRGXJFAEW-UONOGXRCSA-N	320.393	0.940	0	40	DCAB	
O=C(NC1CCC(O)CC1)N1CCN(c2ncccn2)CC1	45548985	VBIUEZSGFODEJH-UHFFFAOYSA-N	305.382	0.612	0	40	DCAB	
Cn1c(SCC(=O)N2CCNC2=O)nnc1-c1ccncc1	6138024	ZYQFUJWYFQKUEE-UHFFFAOYSA-N	318.362	0.521	0	40	DCAB	
Cc1nc(C)n(C[C@H]2CCCN2CCC(=O)N2CCOCC2)n1	69493277	WYYNXNSZRDIKEA-OAHLLOKOSA-N	321.425	0.608	0	40	DCAB	
Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)N1CCCCC1	6938723	IGRFGNMHFACCLE-UHFFFAOYSA-N	323.374	0.699	0	40	DCAB	
COc1cc(C)nc(N2CCN(C(=O)[C@@H]3CCOC3)CC2)n1	69656311	NOZMYYMQOSKYMC-GFCCVEGCSA-N	306.366	0.479	0	40	DCAB	
O=C(O)c1[nH]ncc1CN1CCC[C@@H](C(=O)N2CCCC2)C1	71419492	QGVNAWZESZAVIL-LLVKDONJSA-N	306.366	0.942	0	40	DCAB	
CCN1CCN(C[C@@H](C)CNC(=O)NC[C@H]2CCCO2)CC1	71920298	HSPFMSDZQGOZIA-LSDHHAIUSA-N	312.458	0.738	0	40	DCAB	
CC(=O)c1cccc(NC(=O)N2CCN([C@H](C)C(N)=O)CC2)c1	79064470	KIBCDTATMUQMQJ-LLVKDONJSA-N	318.377	0.913	0	40	DCAB	
CC(C)(C)N(CC(N)=O)CC(=O)NC(=O)NC1CCCCC1	79075113	HGERYDPNRDEYOL-UHFFFAOYSA-N	312.414	0.731	0	40	DCAB	
C[C@H](COc1ccc(F)cc1)NC(=O)CC[C@H]1NC(=O)NC1=O	97915168	WDDQZGAZRPGRMP-BXKDBHETSA-N	323.324	0.697	0	40	DCAB	
COC(=O)Cn1c(=O)nc2n1C(=O)N(c1ccc(C)cc1)C2	32104394	UHCILWXQUOZHQU-UHFFFAOYSA-N	302.290	0.515	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCCO)cc1C(=O)NC(C)C	408598311	ZAIGFGGFFPNJFZ-UHFFFAOYSA-N	300.380	0.404	0	40	DCAB	
O=C(Cn1cnnn1)N[C@H]1CCCc2c1cnn2-c1ccccn1	71195648	ACFACQORBCAKAG-LBPRGKRZSA-N	324.348	0.448	0	40	DCAB	
CNC(=O)[C@@]1(C)CN(S(=O)(=O)c2ccccc2C)CCO1	72379582	CGDCSDJGFUKBFB-CQSZACIVSA-N	312.391	0.521	0	40	DCAB	
COc1ccccc1NC(=O)C[C@@H]1Cn2ncnc2NC1=O	40386478	VSNOIUXGMQPLKL-SECBINFHSA-N	301.306	0.884	0	40	DCAB	
CCOC1CC(CNCc2cncn2C)(N2CCOCC2)C1	195460774	MZFYCKWENSHMKU-UHFFFAOYSA-N	308.426	0.780	0	40	DCAB	
COc1ccc(S(=O)(=O)NC[C@H]2Cn3ccnc3CO2)cc1	96112841	REMKZSUXQKFFAO-LBPRGKRZSA-N	323.374	0.769	0	40	DCAB	biogenic,in-vitro
O=C(c1cnccn1)N1C[C@H]2CCN(c3cccnc3)C(=O)[C@H]2C1	96082062	WULRZYFJWCXPRV-OCCSQVGLSA-N	323.356	0.997	0	40	DCAB	
CCS(=O)(=O)N1CC[C@H]2[C@H](C[C@@H](Cn3cccn3)N2C)C1	96185685	JXHMGLSVRBPAMP-RDBSUJKOSA-N	312.439	0.627	0	40	DCAB	
CC(C)(C)c1nc(N2CCC[C@@H](NS(C)(=O)=O)C2)no1	97103067	FLQDNEADXABELN-SECBINFHSA-N	302.400	0.885	0	40	DCAB	
Cn1cc([C@](C)(O)CNC(=O)[C@@H]2Cc3cc(F)ccc3O2)cn1	96437410	BLORXBKFDBNSCX-GOEBONIOSA-N	319.336	0.887	0	40	DCAB	
CNC(=O)CN1CC[C@H]2CN(C(=O)c3ccccc3F)C[C@H]2C1	96246119	ZPUAUIDORNWWGB-QWHCGFSZSA-N	319.380	0.966	0	40	DCAB	
CCO[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@@H]2CCCO[C@H]12	96042340	HZBJRIGFRFXAAM-WZRBSPASSA-N	315.395	0.377	0	40	DCAB	
Cc1cc(O)nc([C@@H]2CN(C(=O)c3nccn3C)CCO2)n1	257248623	JEMVRBMIFJUAEJ-JTQLQIEISA-N	303.322	0.438	0	40	DCAB	
CN(C)S(=O)(=O)N1CCC[C@]1(C)c1ccnc2ccnn12	257214117	CKOKLIJSEBOKGI-CYBMUJFWSA-N	309.395	0.847	0	40	DCAB	
CC(C)(N)C(=O)N1CCC[C@@]2(CC1)Cc1c(N)nc(N)nc1O2	257299176	RPAHIXLXPYLHOR-OAHLLOKOSA-N	320.397	0.065	0	40	DCAB	
COCC(=O)N1CCC(Cc2cnc(CNC(C)=O)cn2)CC1	257329880	XLWPYWIXRGCFIN-UHFFFAOYSA-N	320.393	0.540	0	40	DCAB	
Cn1cnc2c1C[C@H](CO)N(C(=O)COc1ccc(F)cc1)C2	585095005	ZAXVZCLSOUCACN-GFCCVEGCSA-N	319.336	0.884	0	40	DCAB	
COC[C@H]1CC2(CCN(C(=O)c3ncn(C)n3)CC2)CN1C	585103291	BHOMJLQTWVJJAC-GFCCVEGCSA-N	307.398	0.388	0	40	DCAB	
CC(C)c1nnc(NC(=O)CN2C(=O)NC(C)(C)C2=O)s1	49590272	WADUNTZGKFENSG-UHFFFAOYSA-N	311.367	0.930	0	40	DCAB	
CCc1nc2n(n1)C[C@@H](NC[C@H](O)COCc1ccco1)CC2	71876945	FPIFAHXMULPSLL-STQMWFEESA-N	320.393	0.916	0	40	DCAB	
CCc1cc2c(=O)n(C[C@H](O)CN3CCOCC3)cnc2s1	40490196	MTWHOFBFGGSDKC-LLVKDONJSA-N	323.418	0.714	0	40	DCAB	
CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	5599772	CAMASILIKYRQMK-NSHDSACASA-N	308.290	0.327	0	40	DCAB	
COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)NC(C)C	13580909	NRHWREMHSHNQQO-UHFFFAOYSA-N	318.370	0.979	0	40	DCAB	
CCOCCCNC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	13688831	BIJLUYYUWWYGSC-BETUJISGSA-N	308.378	0.871	0	40	DCAB	
CN1C(=O)CC[C@H]1c1nc(CNC(=O)c2cnccn2)no1	1775964154	UQPLWCSPMUVDKZ-VIFPVBQESA-N	302.294	0.083	0	40	DCAB	biogenic,in-vitro
CCn1nccc1C(=O)N1CC2(C[C@H](NCCOC)CS2)C1	2056224676	PDMLWUSAOKVWAT-LBPRGKRZSA-N	324.450	0.839	0	40	DCAB	
Cn1cnc(C(=O)N2CCC3(CC2)C[C@@H](N2CCCC2)CO3)n1	1615102902	ANRQGWRBWCPQMS-CYBMUJFWSA-N	319.409	0.675	0	40	DCAB	
CC1CC(C(=O)N2Cc3ncnn3C[C@H](C(=O)NC(C)C)C2)C1	1565549817	FKGCCRJQZWRVHR-WXRRBKDZSA-N	319.409	0.807	0	40	DCAB	
CCCNC(=O)CSc1ccnc2c1c(=O)n(C)c(=O)n2C	4942238	GECYJTVJDTXSHN-UHFFFAOYSA-N	322.390	0.251	0	40	DCAB	
CCOC(=O)C1=NO[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12	100165849	WWOFOTPRBADOQH-MWLCHTKSSA-N	306.249	0.633	0	40	DCAB	
CN(C)C(=O)CN(C)c1ccc2nnc(C(F)(F)F)n2n1	40480129	JSOOIIYREKEWMK-UHFFFAOYSA-N	302.260	0.668	0	40	DCAB	
CN1C(=O)C(=O)N(CC(=O)N(C2=CCCCC2)C2CC2)C1=O	7471041	MJPCMCMOYMKSHO-UHFFFAOYSA-N	305.334	0.856	0	40	DCAB	
CN1C[C@H](C(=O)N2CCN(CCc3ccccc3)CC2)CC1=O	46181343	ZJNVRIRSWBRUGE-MRXNPFEDSA-N	315.417	0.852	0	40	DCAB	
COCCN(CC(=O)NCC(=O)OC)Cc1cccs1	32836233	LPCSCWLCBXPTRB-UHFFFAOYSA-N	300.380	0.486	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CCN(C=O)CC2)cc1OC	6647088	LJKQVQKQPMTEOC-UHFFFAOYSA-N	314.363	0.167	0	40	DCAB	
COC(=O)Nc1ccc(OCc2cc(=O)n(C)c(=O)n2C)cc1	59422710	DZHBQZHFGMJKHH-UHFFFAOYSA-N	319.317	0.841	0	40	DCAB	
CN(C)C(=O)CNC(=O)[C@@H]1CCCN(C(=O)c2cccs2)C1	23019402	GOSWDHBQCHFRPQ-LLVKDONJSA-N	323.418	0.805	0	40	DCAB	
Cn1cc(/C=C/C(=O)N2CCC[C@@H](c3cc(=O)[nH]cn3)C2)cn1	23310726	LQSJHCNLCKOCRK-MUBLQREKSA-N	313.361	0.923	0	40	DCAB	
CC(=O)Nc1nc(CN2CCN(C[C@H](C)O)[C@@H](C)C2)cs1	106867961	ITXUHLBNHNDTKD-QWRGUYRKSA-N	312.439	0.988	0	40	DCAB	
CC[C@H]1CN(CC(=O)Nc2cc(C)nn2C)CCN1C[C@H](C)O	106868219	IMJJBLQJFNYULN-KBPBESRZSA-N	323.441	0.444	0	40	DCAB	
CCCC(=O)N1CCC(C(=O)NCCNC(=O)C2CC2)CC1	54913533	SPWVWPKZDBXOTQ-UHFFFAOYSA-N	309.410	0.668	0	40	DCAB	
CNC(=O)c1cc(S(=O)(=O)N(C)c2ccccn2)cn1C	57986591	MUKHKKIDIIBXRL-UHFFFAOYSA-N	308.363	0.605	0	40	DCAB	
Cc1cc(NC(=O)CN2CCN(c3nccs3)CC2)n(C)n1	44894428	YVHPKZCEUVQNDI-UHFFFAOYSA-N	320.422	0.946	0	40	DCAB	
Cc1n[nH]c([C@H]2CN(C(=O)c3ccnc(C4CC4)n3)CCO2)n1	76044718	IJOBXVRGXWGCPV-GFCCVEGCSA-N	314.349	0.994	0	40	DCAB	
CCN1CCN(C(=O)CN2C(=O)COc3ccc(C)cc32)CC1	20136421	MBJKZZSMSJAMPG-UHFFFAOYSA-N	317.389	0.885	0	40	DCAB	
CNC(=O)NC(=O)CCS(=O)(=O)c1cccc(OC)c1	48235388	JHCKIGWMFXNDEX-UHFFFAOYSA-N	300.336	0.315	0	40	DCAB	
Cn1ncc2c(=O)n(Cc3cnn(-c4ccccc4)n3)cnc21	48288311	NGAZJYHNGIUSKC-UHFFFAOYSA-N	307.317	0.759	0	40	DCAB	
O=C(CSc1nnc(C2CC2)o1)N[C@H]1CCS(=O)(=O)C1	8245312	SOVVTFWNVGUXIA-QMMMGPOBSA-N	317.392	0.342	0	40	DCAB	
CS(=O)(=O)NCCSc1nc(-c2ccccc2)cn1N	69977636	UTZZRNLHPGDJTF-UHFFFAOYSA-N	312.420	0.905	0	40	DCAB	
Cc1ccc(S(=O)(=O)CCC(=O)N2CCN(C)CC2)cc1	13985887	DCIUPYCYNZBSIK-UHFFFAOYSA-N	310.419	0.933	0	40	DCAB	
CS(=O)(=O)NCCCN1CC[C@H](CNc2ccccn2)C1	65463258	SJSYYPNGDIZVEY-CYBMUJFWSA-N	312.439	0.755	0	40	DCAB	
CNC(=O)NC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1C	6587375	CFATUSFXEFMFOV-QMMMGPOBSA-N	320.374	0.870	0	40	DCAB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H]1c3cc(N)ccc3OC[C@H]1CO2	6623963	KTIHGMHJGBNFNA-UFBFGSQYSA-N	315.329	0.199	0	40	DCAB	biogenic
Cn1c(=O)c2sc3c(c2n(CC(N)=O)c1=O)COC(C)(C)C3	6760604	IUEDKRTUDIUOJD-UHFFFAOYSA-N	323.374	0.098	0	40	DCAB	
CCOCC(=O)N1CCN(C(=O)c2n[nH]c3ccccc23)CC1	69416783	HTKWZWXEMJKFSS-UHFFFAOYSA-N	316.361	0.884	0	40	DCAB	
CC(C)c1nc2n(n1)C[C@@H](NC[C@H](O)Cn1cccn1)CC2	71877603	HAZHRLVMZBKMDT-STQMWFEESA-N	304.398	0.564	0	40	DCAB	
CCc1nc2n(n1)C[C@@H](NC[C@@H](O)COCc1ccco1)CC2	71876947	FPIFAHXMULPSLL-QWHCGFSZSA-N	320.393	0.916	0	40	DCAB	
COc1ccccc1-n1ccn(CC(=O)NC(C)C)c(=O)c1=O	67256384	JLFYDOSJPAYXGD-UHFFFAOYSA-N	317.345	0.532	0	40	DCAB	
Cc1noc(C)c1CNC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1	95955233	APMRKZASKVJDKA-LLVKDONJSA-N	315.395	0.579	0	40	DCAB	
COCC[C@@H](Nc1nc2ccccc2c2nc(C)nn12)C(N)=O	95986746	ZYDICYJBLNQGSM-GFCCVEGCSA-N	314.349	0.888	0	40	DCAB	
CCn1nc(C(=O)N[C@@H]2CCCC[C@H]2C(=O)NC)ccc1=O	89300114	SQRZSPGITVJNDE-GHMZBOCLSA-N	306.366	0.298	0	40	DCAB	
COCCN1CCC(CNC(=O)[C@@H]2CC(=O)N(C3CC3)C2)CC1	89414166	HQWXKJOKAPBEPG-CQSZACIVSA-N	323.437	0.472	0	40	DCAB	
Cn1cc(S(=O)(=O)NC[C@]2(O)CCCc3ccccc32)cn1	89756579	QXJIGVFWPJSUCP-OAHLLOKOSA-N	321.402	0.923	0	40	DCAB	
CCCNS(=O)(=O)c1cc(C(=O)O)ccc1NCCO	217413086	YVBRWJHHEXVCQD-UHFFFAOYSA-N	302.352	0.477	0	40	DCAB	
Cc1cc(NCCO)nc([C@H]2CCCCN2S(C)(=O)=O)n1	72366272	GGBDVFMKWPPDQH-LLVKDONJSA-N	314.411	0.676	0	40	DCAB	
O=C(CNC(=O)[C@@H]1Cc2ccccc2CN1)NCc1ccco1	35378024	NBFGOOSKXBAJRF-HNNXBMFYSA-N	313.357	0.727	0	40	DCAB	
O=CNc1ccc(NS(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1	217400840	PJKGKRUDPSAQCZ-NSHDSACASA-N	318.376	0.184	0	40	DCAB	
CN1C(=O)CO[C@@H]2CN(C(=O)c3cnc4ccccc4c3)C[C@H]21	96246272	PYLCYZAKDHLMQT-HUUCEWRRSA-N	311.341	0.916	0	40	DCAB	
CN(C)C(=O)N1CCN(Cc2ccco2)C[C@]2(CNC(=O)C2)C1	96035963	VEOXXDVNLOZKHL-INIZCTEOSA-N	320.393	0.585	0	40	DCAB	
CCc1noc(CCC(=O)N2CC[C@](O)(CN3CCCC3)C2)n1	257243149	IFQLQPZINCCTCW-INIZCTEOSA-N	322.409	0.624	0	40	DCAB	
COc1ccc(C)cc1CC(=O)N1CC[C@H]2OCC(=O)N[C@H]2C1	257248454	JDTFMBXMFUBFGH-DZGCQCFKSA-N	318.373	0.662	0	40	DCAB	
O=C(CCc1cccnc1)N1CC[C@](O)(CN2CCOCC2)C1	257253344	JYNHSVAGXPTZEN-KRWDZBQOSA-N	319.405	0.310	0	40	DCAB	
CC(=O)NCC(=O)N1CCC[C@@](O)(COc2ccccc2)CC1	585269488	WMGAZTPDQNCGOP-KRWDZBQOSA-N	320.389	0.945	0	40	DCAB	
COC(=O)c1cc(NC(=O)C(=O)NC[C@@H](C)O)c(F)cc1F	48664056	LBJTZMIKCMFCNK-ZCFIWIBFSA-N	316.260	0.187	0	40	DCAB	
CNC(=O)NC(=O)[C@H](C)N1CCN(c2ccccc2F)CC1	57289945	OAVVZGAATRCYHC-NSHDSACASA-N	308.357	0.792	0	40	DCAB	
CC(C)CCOCCNC(=O)Cn1nnc2ccccc2c1=O	54914246	FNOBRSUGOQMSBO-UHFFFAOYSA-N	318.377	0.970	0	40	DCAB	
Cc1nc(S(=O)(=O)NCCC(=O)NCC2CCC2)cn1C	69323292	XUEJRWPUOIVKTR-UHFFFAOYSA-N	314.411	0.313	0	40	DCAB	
Cc1cnn([C@@H]2[C@@H](O)[C@H](NCC3CCCC3)[C@H]3CO[C@@H]2O3)c1	952844809	KTQJYSMWPJPIED-DGXTUMSLSA-N	307.394	0.997	0	40	DCAB	biogenic,in-vitro
O=C1CCCN1c1ccc(S(=O)(=O)N[C@@H]2CCOC2)cc1	82350676	PKXBYOOYJIKFHM-LLVKDONJSA-N	310.375	0.881	0	40	DCAB	
C[C@@H]1CN(C)CCN1CC1CCN(S(=O)(=O)C2CC2)CC1	85468269	KZVVSPWTOQDSLH-CYBMUJFWSA-N	315.483	0.827	0	40	DCAB	
Cn1c(=O)c2c(nc([C@@H](O)c3ccccc3)n2C)n(C)c1=O	1668898	VVNNNEKIHIGAJU-NSHDSACASA-N	300.318	0.052	0	40	DCAB	
CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]2[C@@H]1N2C(N)=O	5181590	ODTKOMKBBFSQHL-IRTQNLTGSA-N	306.318	0.603	0	40	DCAB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)NC)cc1C	16692184	YLQGTPIDMAQHMN-UHFFFAOYSA-N	300.380	0.760	0	40	DCAB	
CC(C)Cc1nc(SCCO)c2c(=O)n(C)c(=O)n(C)c2n1	4341201	BKIBVVMSIYFWOI-UHFFFAOYSA-N	324.406	0.310	0	40	DCAB	
O=C(CCn1[nH]c(=O)c2ccccc2c1=O)NCC1CCC1	26139500	XBQMZFOJBYZLIL-UHFFFAOYSA-N	301.346	0.996	0	40	DCAB	
CS(=O)(=O)N1CCCN(C(=O)c2cc(Cl)ccn2)CC1	24781751	QYULUWAUBULVCU-UHFFFAOYSA-N	317.798	0.843	0	40	DCAB	
c1ccc(N2CCN(CCNc3ccc4nnnn4n3)CC2)cc1	31576758	ZTBJPPDGJKNACW-UHFFFAOYSA-N	324.392	0.753	0	40	DCAB	
C[C@H]1CCCN(C(=O)COc2ccc(S(N)(=O)=O)cc2)C1	40543315	QPEDQTHQRVSDCQ-NSHDSACASA-N	312.391	0.971	0	40	DCAB	
Nc1nccnc1C(=O)N[C@H]1CCS(=O)(=O)c2ccccc21	21497996	FAQCFNKCIFFHKZ-JTQLQIEISA-N	318.358	0.707	0	40	DCAB	
O=C(NCCCN1C(=O)CNC1=O)c1ccc2cc[nH]c2c1	75607191	LHWPNDBCMRFCSF-UHFFFAOYSA-N	300.318	0.840	0	40	DCAB	
C[C@@H](C(=O)N1CCOCC1)N1CCC(N2CCN(C)C2=O)CC1	75603990	RXWYFRSUCYJHQD-ZDUSSCGKSA-N	324.425	0.066	0	40	DCAB	
CC(C)NC(=O)COC(=O)CCn1ncc(=O)c2ccccc21	53032273	LRRJXKMLWXUXNZ-UHFFFAOYSA-N	317.345	0.854	0	40	DCAB	
COCC[C@H](C)NC(=O)CN(C)S(=O)(=O)c1cccnc1	58249164	JWXOXOZTGGKCPK-NSHDSACASA-N	315.395	0.243	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)N(Cc1ccccn1)C1CC1	44966279	KBLGGOPOKMVYGQ-LBPRGKRZSA-N	309.391	0.943	0	40	DCAB	
C[C@H]1CN(CCNC(=O)NCCCn2cccn2)C[C@@H](C)O1	44953774	QXFFAOMCXKEKEF-OKILXGFUSA-N	309.414	0.682	0	40	DCAB	
O=C(CNC(=O)[C@@H]1c2ccccc2C(=O)N1C1CC1)NC1CC1	58412989	OHEAAFUCRSMNAY-HNNXBMFYSA-N	313.357	0.741	0	40	DCAB	
Cn1c(N)c(C(=O)COc2ccc(Cl)cc2)c(=O)n(C)c1=O	12753006	IRVMCWNJTVGREJ-UHFFFAOYSA-N	323.736	0.581	0	40	DCAB	
CC1CCN(CN2C(=O)N[C@H](CCS(C)(=O)=O)C2=O)CC1	12914159	CGSWQPUSUBIXDM-LLVKDONJSA-N	317.411	0.031	0	40	DCAB	
COCCNC(=O)c1cc(C)c(C)c(S(=O)(=O)N(C)C)c1	14140948	AJQIQNKIIWZXQO-UHFFFAOYSA-N	314.407	0.930	0	40	DCAB	
CN(CC(=O)NC(C)(C)C)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O	14184715	ZSARRHHMKUVZEG-TXEJJXNPSA-N	307.394	0.742	0	40	DCAB	
CN(CC(=O)Nc1nncs1)S(=O)(=O)c1cccs1	21214546	QGWABHAZKYZGRZ-UHFFFAOYSA-N	318.405	0.859	0	40	DCAB	
CC(C)COC[C@H](C)NC(=O)NC[C@@H]1CN(C)CCN1C	71897753	KGMCOPBFPGSCQL-UONOGXRCSA-N	300.447	0.593	0	40	DCAB	
Cc1cnn(C[C@@H]2CCCN2C(=O)[C@@H]2CCCN(C(N)=O)C2)c1	71866861	BWUPKFSIMPKOBS-KGLIPLIRSA-N	319.409	0.973	0	40	DCAB	
CC1(C)CN=C(N2CCN(C[C@H](O)Cn3cccn3)CC2)S1	95409815	DCFFHVSIONJCPS-ZDUSSCGKSA-N	323.466	0.743	0	40	DCAB	
O=C(Cc1ccc(OCCC2OCCCO2)cc1)NCCO	75109793	GYKLHKCYEPYPHH-UHFFFAOYSA-N	309.362	0.870	0	40	DCAB	
COc1ccc(C(=O)NN2C[C@H](C(=O)O)CC2=O)cc1OC	39315674	VLSKMXGLFYHWKN-SECBINFHSA-N	308.290	0.282	0	40	DCAB	
O=C(O)CCc1nc(CN2C(=O)c3ccccc3C2=O)no1	78401029	SHRDPPGRJFVTRM-UHFFFAOYSA-N	301.258	0.883	0	40	DCAB	
C[C@H](C(=O)NC(N)=O)N(C)Cc1nccn1Cc1ccccc1	72774326	VMVURHKXEACDHR-GFCCVEGCSA-N	315.377	0.947	0	40	DCAB	
COc1cc(C)n(CCNC(=O)c2cc(C)nn2C)c(=O)c1	238920218	SYKWCTZBKYGOAQ-UHFFFAOYSA-N	304.350	0.637	0	40	DCAB	
CCCN(CC(=O)NC)C(=O)c1ccc2c(c1)NC(=O)CO2	60402385	LIDZHUOADZHODO-UHFFFAOYSA-N	305.334	0.616	0	40	DCAB	
O=C1CN(c2ccc(S(=O)(=O)C(F)(F)F)cc2)CCN1	45956820	PTEBLKHRIIOZJE-UHFFFAOYSA-N	308.281	0.916	0	40	DCAB	
O=C(O)c1cccn(CCS(=O)(=O)N2CCCCC2)c1=O	225792098	IQEVSZMVJJHAQQ-UHFFFAOYSA-N	314.363	0.362	0	40	DCAB	
Cn1nccc1C(=O)NCCC(=O)NCCc1ccccc1	96192401	TYPDOBGCMDXFQE-UHFFFAOYSA-N	300.362	0.899	0	40	DCAB	
C[C@@]1(C(=O)NCc2cccs2)CN(S(C)(=O)=O)CCO1	257288794	PVSGFBYRPFMBDQ-LBPRGKRZSA-N	318.420	0.415	0	40	DCAB	
CNC(=O)c1cnn2c([C@H]3CCCN(C(C)=O)C3)ccnc12	257202447	ALUVNQXAVUJHKR-NSHDSACASA-N	301.350	0.815	0	40	DCAB	
CCS(=O)(=O)NCc1cncc([C@@H]2CCCN2C(C)=O)n1	257327136	XACARRWLCPVXER-ZDUSSCGKSA-N	312.395	0.599	0	40	DCAB	
CCCS(=O)(=O)N1CCC[C@@H]1C(=O)Nc1ncccc1O	298147353	GPKDRDRRADDXDZ-SNVBAGLBSA-N	313.379	0.930	0	40	DCAB	
COCC(=O)N1Cc2cncn2[C@@H](C(=O)NCc2ccco2)C1	585096019	KTSJROSRVOQKBP-CYBMUJFWSA-N	318.333	0.322	0	40	DCAB	
CN(Cc1cc(-c2ccco2)on1)C(=O)C[C@H]1NC(=O)NC1=O	97915173	TUJILYITSKDZIG-SECBINFHSA-N	318.289	0.491	0	40	DCAB	
CCOC(=O)C(SC1=NC(=O)C[C@@H](C)N1)C(=O)OCC	16682131	UBHILQPOEHRULP-SSDOTTSWSA-N	302.352	0.479	0	40	DCAB	
Cn1nccc1-c1ccc(CNC(=O)CN2C(=O)CCC2=O)o1	1888921698	LVINMDYNVRULBZ-UHFFFAOYSA-N	316.317	0.445	0	40	DCAB	
Cc1cc(N2CC(Oc3ccnc(C(N)=O)c3)C2)n2nccc2n1	1889146255	QPCCIIXTUFSBSJ-UHFFFAOYSA-N	324.344	0.799	0	40	DCAB	
CC(C)NC(=O)[C@@H]1CCc2c(C(=O)NCCCO)ncn2C1	2055714917	YWPINYSJUNFWIZ-LLVKDONJSA-N	308.382	0.082	0	40	DCAB	
CCOC(=O)N1CCC(NC(=O)C(=O)Nc2cccnc2)CC1	38719850	KAQIJGMWELAUQD-UHFFFAOYSA-N	320.349	0.757	0	40	DCAB	
COC1(CNC(=O)C(=O)Nc2ccon2)Cc2ccccc2C1	225722065	WUHLRQRCFYIKHQ-UHFFFAOYSA-N	315.329	0.913	0	40	DCAB	
Cc1cc2[nH]c(=O)[nH]c2cc1S(=O)(=O)NCCCN(C)C	11635230	ICOWVEONAXXUSS-UHFFFAOYSA-N	312.395	0.395	0	40	DCAB	
C[C@@H](CCc1ccccc1)NC(=O)NCCNS(C)(=O)=O	29319571	MRUNQFLBYLCORZ-LBPRGKRZSA-N	313.423	0.856	0	40	DCAB	
Cc1ccc(OCCNC(=O)CC[C@H]2NC(=O)NC2=O)c(C)c1	32748225	ISCKZLLKZXQWOU-GFCCVEGCSA-N	319.361	0.787	0	40	DCAB	
O=C(NCCN1CCCC1)[C@H](Cc1ccccc1)n1cnnn1	41905335	MZLCQWNZPZRYRW-HNNXBMFYSA-N	314.393	0.669	0	40	DCAB	
O=C(CN1CCS(=O)(=O)CC1)N[C@H]1CCOc2ccccc21	42106248	BEWKPEYGDNJOHE-ZDUSSCGKSA-N	324.402	0.357	0	40	DCAB	
CCN(CC)C(=O)c1cc(OCC(=O)N2CCOCC2)n(C)n1	57312468	UGRNLKMQHTXYSJ-UHFFFAOYSA-N	324.381	0.140	0	40	DCAB	
O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O)c1ccncc1	100659985	RGTBYNJLXMRUQN-KJKVDNPUSA-N	309.325	0.780	0	40	DCAB	
O=C(O)[C@H]1CCCN1C(=O)CCn1cnc2ccccc2c1=O	2132260	GHCJCSDJSUYLHP-CYBMUJFWSA-N	315.329	0.862	0	40	DCAB	
O=C(CON1C(=O)CCC1=O)N1CCN(c2ccccc2)CC1	3317536	ZVCIVSZOGFNYQQ-UHFFFAOYSA-N	317.345	0.416	0	40	DCAB	
CNC(=O)CNC(=O)c1ccc(OCc2noc(C)n2)cc1	25267561	NSMQIABOZSSPHT-UHFFFAOYSA-N	304.306	0.433	0	40	DCAB	
Cc1cc(C)n(C[C@H]2CN(C[C@H](O)Cn3cccn3)CCO2)n1	69368934	QLYQXQGVVKPKLK-JKSUJKDBSA-N	319.409	0.458	0	40	DCAB	
Cc1nn2c(SCC(=O)NC3CCCCC3)nnc2[nH]c1=O	4251402	ONQZCAYJQPRAPY-UHFFFAOYSA-N	322.394	0.662	0	40	DCAB	
Cc1noc([C@H](C)N2CCN(C[C@H](O)Cn3cccn3)CC2)n1	69697291	VZCLZHRWAZZPIE-JSGCOSHPSA-N	320.397	0.314	0	40	DCAB	
Cn1c(S)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C	7425816	XKJGXAHYTWXZMP-UHFFFAOYSA-N	302.359	0.771	0	40	DCAB	
Cc1[nH]cc(C(=O)NC[C@@H](C)CO)c(=O)c1Br	96004814	CQKMDZPRNALSPM-ZCFIWIBFSA-N	303.156	0.804	0	40	DCAB	
Cc1[nH]cc(C(=O)NC[C@H](C)CO)c(=O)c1Br	96004815	CQKMDZPRNALSPM-LURJTMIESA-N	303.156	0.804	0	40	DCAB	
O=S1(=O)C[C@H]2NC(=S)N(Cc3ccc(F)cc3)[C@@H]2C1	9485500	OQNXOTBWPVUGAS-GHMZBOCLSA-N	300.380	0.681	0	40	DCAB	
Cc1cc([C@H]2CCCN(C[C@H](O)CN3CCCC3=O)C2)n[nH]1	84111113	HNNWLJWUGUWMPC-KBPBESRZSA-N	306.410	0.881	0	40	DCAB	
COc1ccccc1N1C[C@@H](C(=O)NN2CCOCC2)CC1=O	9516218	PRLUHBCLCYJMIC-LBPRGKRZSA-N	319.361	0.412	0	40	DCAB	
C[C@@H](O)CN1CCN([C@@H](C(=O)N(C)C)c2ccccc2)CC1	71877432	LRYZNOTXXUKNOG-GDBMZVCRSA-N	305.422	0.814	0	40	DCAB	
O=C1NC(=O)[C@H](CCC(=O)N2CCC[C@@H](c3nccs3)C2)N1	72273462	ILTQQNPZSCIRSI-ZJUUUORDSA-N	322.390	0.837	0	40	DCAB	
C[C@H](O)CN1CCN(C(=O)C[C@@H]2C(=O)Nc3ccccc32)CC1	95360759	KLYSZPIUXVRPKJ-JSGCOSHPSA-N	317.389	0.637	0	40	DCAB	
CCc1cccc2c(CC(=O)N[C@@H](COC)C(N)=O)c[nH]c12	89377571	IGTSPGFGVZYJJK-ZDUSSCGKSA-N	303.362	0.889	0	40	DCAB	
Cc1nn(C)c(C)c1CC(=O)N1CCN([C@H]2CCC[C@@H]2O)CC1	89505725	IEKSBWHLPOVXPY-HOTGVXAUSA-N	320.437	0.637	0	40	DCAB	
CN([C@@H]1CCN(c2ncnc3[nH]ccc23)C1)S(=O)(=O)C1CC1	149038764	XCUTWOJRCRSBLM-SNVBAGLBSA-N	321.406	0.961	0	40	DCAB	
CCN1CCN(S(=O)(=O)c2cc(C(N)=O)sc2C)CC1	35401835	MQFHABWVOZWECN-UHFFFAOYSA-N	317.436	0.482	0	40	DCAB	
O=C(c1cccnc1)N1CCN(c2ncnc3[nH]cnc23)CC1	36360890	KBDMUBGKMXXARB-UHFFFAOYSA-N	309.333	0.710	0	40	DCAB	
O=C(O)[C@H]1CCCC[C@@H]1C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O	43755176	MIUMMNSWCYUYCA-GARJFASQSA-N	309.322	0.413	0	40	DCAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)c2cnn(C)c2)c1	47329683	BZNFRWUYIUHQFN-UHFFFAOYSA-N	308.363	0.889	0	40	DCAB	
CCn1cc(C(N)=O)c(=O)c2cc(F)c(N3CCNCC3)cc21	98174317	GHBOVDRRVTYVND-UHFFFAOYSA-N	318.352	0.669	0	40	DCAB	
Cn1cnc(S(=O)(=O)NC[C@@]2(O)CCc3ccccc32)c1	96025816	VTMVLBMYCZYFNF-AWEZNQCLSA-N	307.375	0.532	0	40	DCAB	
COCC(=O)N[C@@H]1COCCC12CCN(c1ncccn1)CC2	96216771	AKLIEZDJAHKXPX-CYBMUJFWSA-N	320.393	0.615	0	40	DCAB	
CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccco1)CCO2	96229540	MPQLRZNZXLKAHM-OAHLLOKOSA-N	308.334	0.370	0	40	DCAB	
Cc1ccn(CCC(=O)N2CCO[C@@H](c3cnccn3)C2)n1	257314731	UYFNPDDWYMQLGG-CQSZACIVSA-N	301.350	0.972	0	40	DCAB	
CN1CCN(C(=O)Cc2ccccc2F)[C@@H](C(=O)N(C)C)C1	257259815	LAEDKXZKROSWRP-CQSZACIVSA-N	307.369	0.599	0	40	DCAB	
Cc1cn(C)c([C@H]2CCN(S(=O)(=O)c3cn(C)nc3C)C2)n1	257328676	XGQZRBYHWBDUBA-LBPRGKRZSA-N	323.422	0.949	0	40	DCAB	
CNC(=O)[C@@]1(c2cnccn2)CCCN1C(=O)c1cncs1	257323473	WKIANBHCCZADPK-AWEZNQCLSA-N	317.374	0.811	0	40	DCAB	
CCOC(=O)C1(O)CCN(c2ccc3nc(C)nn3n2)CC1	252495750	OYYPBGFJMNIPPS-UHFFFAOYSA-N	305.338	0.327	0	40	DCAB	
CN(C(=S)Nc1ccccc1)[C@@H]1CS(=O)(=O)C[C@@H]1O	575420748	KEHCECVXGGAULX-MNOVXSKESA-N	300.405	0.473	0	40	DCAB	
CCOc1ncccc1C(=O)N(CC)[C@@H]1COC[C@@H](O)[C@H]1O	585286989	QDTAQXCPLWCEEY-UPJWGTAASA-N	310.350	0.063	0	40	DCAB	
COC[C@@]1(C)NC(=O)N(CC(=O)Nc2cccc(OC)c2)C1=O	66084267	AIRJTXVKLVPJBL-OAHLLOKOSA-N	321.333	0.591	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)O	36893852	WKHHHZDKDHGOOA-UHFFFAOYSA-N	314.363	0.330	0	40	DCAB	in-vitro
COc1nn(C)cc1C(=O)NCc1nn(C)c2c1CCCC2	96099117	BBFMKOPSBUOKJE-UHFFFAOYSA-N	303.366	0.971	0	40	DCAB	
C[C@@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1C[C@H](C)C[C@@H](C)C1	12909942	IDOMCNAYGAWNAG-MXWKQRLJSA-N	322.409	0.215	0	40	DCAB	
Cc1ccc2c(c1)N(CC(=O)N1CCOCC1)C(=O)[C@@H](C)O2	15941292	YIGAPJWVPWGKDU-GFCCVEGCSA-N	304.346	0.968	0	40	DCAB	
COc1ccccc1CNC(=O)[C@@H]1CCCN1S(C)(=O)=O	16960928	BVBNRKCPMBGLIY-LBPRGKRZSA-N	312.391	0.735	0	40	DCAB	
CNCc1cc(NC)nc([C@@H]2CCCN2CC(=O)N(C)C)n1	19760394	QVBAAWYVGXYQHT-LBPRGKRZSA-N	306.414	0.463	0	40	DCAB	
CC(=O)O[C@H]1[C@@H]([C@@H]2COC(C)(C)O2)O[C@H]2OC(C)(C)O[C@@H]21	4529585	QZKDRLZSJSWQPS-MJDLHHQISA-N	302.323	0.946	0	40	DCAB	in-vitro
C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O	4763802	ONSJKBWEYSPLAL-FOGDFJRCSA-N	324.333	0.252	0	40	DCAB	
COc1cccc(N2CCN(C[C@@H]3CNC(=O)CO3)CC2)c1	1888842747	NVTLJOYYQILBRS-HNNXBMFYSA-N	305.378	0.332	0	40	DCAB	
CCN=c1nc(N2CCN(Cc3cnoc3C)CC2)cc[nH]1	1889093084	UCNULMAFFCAJKF-UHFFFAOYSA-N	302.382	0.949	0	40	DCAB	
COC[C@H]1CC2(CCN(C(=O)Cc3nc(C)no3)CC2)CN1C	1565542063	HVRJBOMUQZGIHN-CYBMUJFWSA-N	322.409	0.880	0	40	DCAB	
CS(=O)(=O)NCCCNC(=O)c1cc(=O)[nH]c2ccccc12	31217416	MJTBFDNEBJZYJN-UHFFFAOYSA-N	323.374	0.197	0	40	DCAB	
O=C([C@H]1C[C@H](O)CN1)N1CCN(c2ccccc2Cl)CC1	20434639	NOJBWDBMIGUMBD-WCQYABFASA-N	309.797	0.711	0	40	DCAB	
O=C(N[C@H]1CCCCNC1=O)c1ccc(Cn2cncn2)cc1	40521834	RBSQTPHDXSMQOF-AWEZNQCLSA-N	313.361	0.725	0	40	DCAB	
COC(=O)CNC(=O)N1CCN(CCc2ccncc2)CC1	31811367	KPCOQCZMWXFFHK-UHFFFAOYSA-N	306.366	0.124	0	40	DCAB	
COC(=O)Cn1c(=N)sc2cc(S(N)(=O)=O)ccc21	11919952	NGAMLQDTEHXTPS-UHFFFAOYSA-N	301.349	0.003	0	40	DCAB	
C[C@H](CN1CCOCC1)NC(=O)c1cnc2sccn2c1=O	46887934	CMNGOYZPCYJWQO-SNVBAGLBSA-N	322.390	0.207	0	40	DCAB	
CC(=O)N[C@@H]1C(=O)N(CCN2CCOCC2)c2ccc(F)cc21	20573612	OIBHTPXGRKWQLT-HNNXBMFYSA-N	321.352	0.682	0	40	DCAB	
Cc1ccc2nc(NCCN3CCOCC3)n(C)c(=O)c2c1	58202259	NGUPURHYVCWMAB-UHFFFAOYSA-N	302.378	0.986	0	40	DCAB	
COc1cccc(CC(=O)N2CCN([C@@H](C)C(N)=O)CC2)c1	58394255	GSGDDPPVBKVUJU-LBPRGKRZSA-N	305.378	0.256	0	40	DCAB	
CNC(=O)[C@H](CC(C)C)NC(=O)c1cnc2sccn2c1=O	48326731	MSTWVCJDBCGDKS-JTQLQIEISA-N	322.390	0.647	0	40	DCAB	
Cc1cc(C)n(CCNC(=O)c2cnc3sccn3c2=O)n1	28573862	HDAPDIGDXYZPSQ-UHFFFAOYSA-N	317.374	0.999	0	40	DCAB	
COCCNC(=O)[C@H](C)N(c1ccc(F)cc1)S(C)(=O)=O	113941189	JOTQBBOWYKPUSD-JTQLQIEISA-N	318.370	0.743	0	40	DCAB	
COC(=O)CNC(=O)[C@H]1CCCN1C(=O)Nc1ccccc1	69527560	XDTFXSQLKZBTKY-GFCCVEGCSA-N	305.334	0.972	0	40	DCAB	
C[C@@H]1CN(S(=O)(=O)N[C@@H]2CC(C)(C)OC2=O)C[C@@H](C)O1	89936744	LTLDNSBTWNHVOW-OPRDCNLKSA-N	306.384	0.024	0	40	DCAB	
C[C@@H]1COCCN1C(=O)CCN1C(=O)NC2(CCCC2)C1=O	71804269	OEVKHNMNBLLNBP-LLVKDONJSA-N	309.366	0.488	0	40	DCAB	
COC(=O)N(C)CC(=O)N1CC[C@H]2[C@H](CCC(=O)N2C2CC2)C1	95435074	IPHLLDSICAIIQR-YPMHNXCESA-N	323.393	0.687	0	40	DCAB	
COC(=O)c1csc(NC(=O)NCCN2CCOCC2)c1	79110527	JDONBKIVIXFFQW-UHFFFAOYSA-N	313.379	0.988	0	40	DCAB	
CNC(=O)c1cn[nH]c1[C@@]1(C)CCCN(C(=O)c2cc[nH]n2)C1	72388741	FWDLXIZKWPMWTA-HNNXBMFYSA-N	316.365	0.686	0	40	DCAB	
Cc1cc(NC(=O)C(=O)NC[C@@]2(O)CCCc3occc32)no1	1565523359	MAARQYBEOIFSGT-HNNXBMFYSA-N	319.317	0.855	0	40	DCAB	
O=C(NC[C@H](O)CN1CCOCC1)c1ccc(F)c(Cl)c1	195546301	QLRMHIGSSZAHPJ-NSHDSACASA-N	316.760	0.902	0	40	DCAB	
CO[C@@H]1CO[C@@]2(CCCN(S(=O)(=O)c3cn(C)cn3)C2)C1	96107419	MYGONOIEPQSCLY-AAEUAGOBSA-N	315.395	0.379	0	40	DCAB	
CCOC(=O)[C@]1(C)N[C@@H](c2ccco2)[C@@H]2C(=O)N(CC)C(=O)[C@H]21	95252479	PVFHPTHINWHKPS-KZTGVZKYSA-N	320.345	0.867	0	40	DCAB	
Cn1nc(CCC(=O)Nc2ccc(C(N)=O)cc2)ccc1=O	96123946	RCQLXJNHNUZSBY-UHFFFAOYSA-N	300.318	0.451	0	40	DCAB	
Cc1ccc(N2C[C@H]3[C@H](CC(=O)N(C)C)COC[C@H]3C2)nn1	96040828	KLSKJYLWYSZYNC-MCIONIFRSA-N	304.394	0.962	0	40	DCAB	
CNc1nccnc1[C@@H]1CN(C(=O)Cn2cc(C)cn2)CCO1	257287301	PPJHLXUPUWOOSD-LBPRGKRZSA-N	316.365	0.623	0	40	DCAB	
Cc1cc(CCC(N)=O)cc(C2CCN(CC(N)=O)CC2)n1	257322609	WGRQICZSEMULTB-UHFFFAOYSA-N	304.394	0.473	0	40	DCAB	
CNC(=O)[C@H]1CN(C)CCN(C(=O)c2ccnn2C(C)C)C1	257336442	YOKVOJFXBDADHM-LBPRGKRZSA-N	307.398	0.214	0	40	DCAB	
CO[C@@H]1COC[C@@H](N(C)CC(=O)NCC2CCCCC2)[C@@H]1O	585288024	NGAANPGSBMICKA-FMKPAKJESA-N	314.426	0.389	0	40	DCAB	
Cn1ccc(CC(=O)N2CC[C@H]3[C@@H]2CC(=O)N3CC2CC2)n1	585107632	BTCOUSVTFJBZHG-KBPBESRZSA-N	302.378	0.574	0	40	DCAB	
Cc1onc(NC(=O)N2CCC[C@@](O)(CC(=O)N(C)C)C2)c1C	585088710	YBNNXGMUGKGCRL-OAHLLOKOSA-N	324.381	1.129	0	40	DCAB	
CS(=O)(=O)C1(CNC(=O)N2C[C@@H](N)C3(CCC3)C2)CCC1	1553495534	SHNMWMZTMKVCMM-LLVKDONJSA-N	315.439	0.477	0	40	DCAB	
CCc1nsc(N2CCCN(CCS(C)(=O)=O)CC2)n1	96435855	KLMLYBSVQGHOEL-UHFFFAOYSA-N	318.468	0.657	0	40	DCAB	
CC(=O)N[C@]12CN(C(C)=O)C[C@H]1CCN(c1ncccn1)C2	19713645	VJZMQPWAEVZIOI-UKRRQHHQSA-N	303.366	0.040	0	40	DCAB	
COc1ccc(CC(=O)N[C@@H]2C[C@H](O)[C@@H](CO)C2)cc1OC	107286803	XWIMUYQFZPMMGW-AGIUHOORSA-N	309.362	0.494	0	40	DCAB	
CS(=O)(=O)NCCOc1cc(N2CCCCC2)ncn1	38909172	KFSYJSDOFITNEP-UHFFFAOYSA-N	300.384	0.395	0	40	DCAB	
CCn1cc(C(=O)N2CCO[C@]3(CCCCN(C)C3=O)C2)cn1	2037984544	FEBGUNOQIVZURP-MRXNPFEDSA-N	320.393	0.757	0	40	DCAB	
COCC[C@@](C)(O)CNC(=O)C(=O)Nc1ccc2c(c1)OCO2	265577069	PWOJCZGLZXRRBZ-OAHLLOKOSA-N	324.333	0.258	0	40	DCAB	
CCN1CCO[C@@H]2CN(C(=O)c3cccc(=O)n3C)CC[C@H]2C1	1565550463	DJLZFJNHOFQXOT-DZGCQCFKSA-N	319.405	0.568	0	40	DCAB	
O=C(N1CCC1)C1(n2cccn2)CCN(c2ncccn2)CC1	2055772220	KDNNVCDNQFSFGI-UHFFFAOYSA-N	312.377	0.901	0	40	DCAB	
Cc1ccc(=O)n(CC2CCN(CC3(O)CCOCC3)CC2)n1	585502176	PPNJZVDGJJWDQD-UHFFFAOYSA-N	321.421	0.805	0	40	DCAB	
COc1ccc([C@@H]2NC(=O)NC3=C2C(=O)N(C[C@@H](C)O)C3)cc1	8132262	VMZNKNWJKCMAAH-OTYXRUKQSA-N	317.345	0.526	0	40	DCAB	
O=C(NCCO)[C@@H]1[C@@H]2C=C[C@@]3(CN(c4ccccc4)C(=O)[C@H]13)O2	9302626	YJHMFMCJDXYIOD-LOUJCGABSA-N	314.341	0.082	0	40	DCAB	
Cc1noc(C)c1CCC(=O)N[C@@H]1CCc2n[nH]c(=O)cc2C1	225785221	KVBFUEBFSRLPDE-GFCCVEGCSA-N	316.361	0.981	0	40	DCAB	
CN(Cc1ccc2c(c1)OCCO2)C(=O)Cn1cccnc1=O	32688177	NPYYLRKUZAQXNF-UHFFFAOYSA-N	315.329	0.673	0	40	DCAB	
CC[C@H](C)C(=O)N1CCN(S(=O)(=O)c2ccn(C)c2)CC1	32753560	XEKQMAWOABBWJL-LBPRGKRZSA-N	313.423	0.904	0	40	DCAB	
COC(=O)[C@@H]1CCCCN1Cc1cc(=O)n2nc(C)sc2n1	52307187	BGSZIIDPHUVTJZ-NSHDSACASA-N	322.390	0.987	0	40	DCAB	
O=C(CCN1C(=O)COc2ccccc21)NC[C@@H]1CCOC1	41373200	ODXIEVUSMLPFDC-LBPRGKRZSA-N	304.346	0.955	0	40	DCAB	
CC(C)Oc1ncccc1CNC(=O)N1CC[C@@H](C(N)=O)C1	46826169	ROPMNQJDYWYXFZ-GFCCVEGCSA-N	306.366	0.886	0	40	DCAB	
CC(C)CO[C@H](C)C(=O)N1CCC[C@@H](NS(C)(=O)=O)C1	42773252	VOZDGTQKKMHCGZ-VXGBXAGGSA-N	306.428	0.588	0	40	DCAB	
C[C@H](OCCCNC(=O)C[C@H]1NC(=O)NC1=O)c1ccccc1	42853183	NETZVWBDINGHHT-WCQYABFASA-N	319.361	0.869	0	40	DCAB	
O=C(O)c1cccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)c1	100175097	RTOIUVQMNQZCCM-MEQWQQMJSA-N	315.281	0.190	0	40	DCAB	
CN(C)C(=O)CN1CCN(C(=O)/C=C/c2ccsc2)CC1	25248748	AQVRBWYPNNZDNJ-ONEGZZNKSA-N	307.419	0.994	0	40	DCAB	
O=C(O)[C@H]1[C@@H]2C=C[C@]3(CN(CCCn4ccnc4)C(=O)[C@H]13)O2	100917976	HNARYFHSHQGQAZ-JUFZMCDQSA-N	303.318	0.140	0	40	DCAB	
CN1CC[C@H](C(=O)N2CCN(c3ccccn3)CC2)CC1=O	44293738	YORZONRBYKSBRV-ZDUSSCGKSA-N	302.378	0.599	0	40	DCAB	
CC(=O)N[C@H](C(=O)NC[C@H]1CN(CC(C)C)CCO1)C(C)C	28012546	XRKDFMZYIWIQEC-GJZGRUSLSA-N	313.442	0.620	0	40	DCAB	
CN(C)C[C@H]1CCC2(CN(c3ccc4nncn4n3)C2)OC1	306124636	BVPCAEMUAMBEOB-GFCCVEGCSA-N	302.382	0.671	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CCN(Cc2cnn(C)c2)CC1	65479284	VVVSSWIQUMAJNI-UHFFFAOYSA-N	315.443	0.124	0	40	DCAB	
COC(=O)CCNC(=O)[C@H](C(C)C)N1C[C@H](C)O[C@@H](C)C1	65612496	DAXIFEUULGYKDC-OBJOEFQTSA-N	300.399	0.800	0	40	DCAB	
C[C@H]1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](C)O)C1	7425772	HCCSGHREVNYPGU-VHSXEESVSA-N	321.381	0.040	0	40	DCAB	
CC1(C)Cc2c(sc3[nH]c(=O)n(CC(=O)O)c(=O)c23)CO1	9332479	XUYJWMJVZIXCRY-UHFFFAOYSA-N	310.331	0.687	0	40	DCAB	
CCCS(=O)(=O)NCCNc1ccc(-n2cccn2)nn1	19924332	BFYFOWQTYQCJAF-UHFFFAOYSA-N	310.383	0.404	0	40	DCAB	
Cc1cc(NC(=O)[C@H](C)N[C@H]2CCc3nc(C)nn3C2)on1	72268019	LOQWVOYMFSUCGD-ONGXEEELSA-N	304.354	0.815	0	40	DCAB	
CCN1CCC(NC(=O)CN[C@@H](C)Cn2cc(C)cn2)CC1	72267517	MVVYRLLOVGZNFX-AWEZNQCLSA-N	307.442	0.770	0	40	DCAB	
CC(=O)N1CCCN(C(=O)NCc2ccnc(N(C)C)c2)CC1	89930545	RCJYDDFEFCUFFO-UHFFFAOYSA-N	319.409	0.911	0	40	DCAB	
CC(C)C[C@@H](CNC(=O)[C@H]1CCCN1S(C)(=O)=O)C(=O)O	94702594	GNRGRXQQNXJENC-WDEREUQCSA-N	320.411	0.274	0	40	DCAB	
Cn1ncc2c(=O)n([C@@H]3CCN(CC(F)(F)F)C3=O)cnc21	95398432	WJYFPXGPWOAPIZ-MRVPVSSYSA-N	315.255	0.466	0	40	DCAB	
Cc1ccc(CC(=O)N2CCN([C@@H]3CCC[C@@H]3O)CC2)cn1	78788578	MNOAHQQMJCDZOZ-CVEARBPZSA-N	303.406	0.990	0	40	DCAB	
Cc1ccc(-n2nc(CO)c(C(=O)NCCCO)n2)cc1C	21149123	RUSVCMLFPLGGDS-UHFFFAOYSA-N	304.350	0.489	0	40	DCAB	
COc1ccc(Br)cc1[C@@H](N)C(=O)N(C)CCN	1548562173	KRECJWRCFRKNJM-LLVKDONJSA-N	316.199	0.875	0	40	DCAB	
O=C(O)/C=C\C(=O)Nc1ccc(NC(=O)/C=C/C(=O)O)cc1	31720458	OUMVYHHZWFPSFH-CGXWXWIYSA-N	304.258	0.845	0	40	DCAB	
Cn1cc(C(=O)N[C@H]2CCS(=O)(=O)C2)c2ccccc2c1=O	79475598	MMPWLOQOJJWCDX-JTQLQIEISA-N	320.370	0.455	0	40	DCAB	
CNC(=O)[C@H]1[C@@H](c2ccccc2)[C@@H](C(=O)NC)C(=O)C[C@]1(C)O	34464264	VFXUVORYQMYBIP-ZJOBFFGXSA-N	318.373	0.218	0	40	DCAB	
CS(=O)(=O)C1(CNC(=O)N2CCC3(CCO3)CC2)CCC1	548758857	OYWVKGKUJVZETQ-UHFFFAOYSA-N	316.423	0.918	0	40	DCAB	
CN1C(=O)CO[C@H](C(=O)N2CCOCC2)[C@@H]1c1ccccc1F	72241580	MWJRLVYOBWWDME-GJZGRUSLSA-N	322.336	0.583	0	40	DCAB	
O=C(Cn1ccccc1=O)NCc1ccc(Cn2cncn2)cc1	40489505	BLKWOAHDBRMEPJ-UHFFFAOYSA-N	323.356	0.805	0	40	DCAB	
O=C1NCCO[C@H]2CN(C(=O)c3cc(C4CC4)on3)CC[C@@H]12	96107090	ZXFSBFWVAFKNDC-MFKMUULPSA-N	305.334	0.529	0	40	DCAB	
Cn1cc(N2C(=O)C[C@@H]3[C@@H]2CCN3C(=O)N2CCCC2)cn1	96055757	MICAQVDVIGLCAV-QWHCGFSZSA-N	303.366	0.816	0	40	DCAB	
O=C1CO[C@]2(COCCN(CCO)C2)CN1c1ccc(F)cc1	96240242	QYFQZCJSGNHZMA-INIZCTEOSA-N	324.352	0.252	0	40	DCAB	
OCCN1CCOC[C@]2(C[C@@H](CNc3ccccn3)CO2)C1	96240673	WCVQPAPZPRKBSH-HOCLYGCPSA-N	307.394	0.593	0	40	DCAB	
CN1CC(=O)N(c2ccccc2)C[C@]12CCN(CC(=O)O)C2	96077278	UYQMMCBFMVLQLU-MRXNPFEDSA-N	303.362	0.494	0	40	DCAB	
CN(C)C[C@H]1CC[C@]2(COCCN(C(=O)c3cccn3C)C2)O1	248129751	PXYUDLQUTHLORH-PBHICJAKSA-N	321.421	0.977	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CN(Cc2ccoc2)Cc2ccnn21	247508886	HREZGCLBWOPDKP-CYBMUJFWSA-N	310.379	0.582	0	40	DCAB	
O=C(CCCn1ccnc1)N1CC[C@@](O)(CN2CCCC2)C1	257238109	HJQAGKLVJPZMNF-MRXNPFEDSA-N	306.410	0.723	0	40	DCAB	
Cc1ccnc([C@H]2CN(S(=O)(=O)c3cn(C)cn3)CCO2)n1	257342415	ZOMQJEVETFIVKF-LLVKDONJSA-N	323.378	0.281	0	40	DCAB	
COCC(=O)N1Cc2ccnn2[C@@H](C(=O)NCc2ccco2)C1	575403981	KEDKYWHLLFSBQM-CYBMUJFWSA-N	318.333	0.322	0	40	DCAB	
CC(C)C(=O)N1Cc2ccnn2[C@@H](C(=O)N2CCOCC2)C1	575403928	KYAPDFLYINSQLO-CYBMUJFWSA-N	306.366	0.281	0	40	DCAB	
O=C1CCCN1C[C@H]1CN(C(=O)c2cc[nH]n2)Cc2ccnn21	585095184	ISDRIZXGUIBHHL-LBPRGKRZSA-N	314.349	0.426	0	40	DCAB	
CN(CC(N)=O)Cc1nnnn1-c1ccc(C(F)(F)F)cc1	56493715	ZRMHMNVMEIDHAW-UHFFFAOYSA-N	314.271	0.598	0	40	DCAB	
NC(=O)CN1CCN(C(=O)c2ccc(OCC3CC3)cc2)CC1	56968300	FEBJMPQPERVATD-UHFFFAOYSA-N	317.389	0.719	0	40	DCAB	
Cc1nccn1[C@@H]1CCCN(C(=O)CCNS(C)(=O)=O)C1	69776428	QUNRPFRVVWYACL-GFCCVEGCSA-N	314.411	0.294	0	40	DCAB	
CN(CC(=O)N1CCOCC1)CC(=O)N(C1CCCC1)C1CC1	71897216	CPBKASKZROJNIM-UHFFFAOYSA-N	323.437	0.711	0	40	DCAB	
O=C(NCCn1ncc2c(N3CCOCC3)ncnc21)C1CC1	11665913	GARRJVJQCHRWBV-UHFFFAOYSA-N	316.365	0.189	0	40	DCAB	
CN(CC1CN(c2ccc3nccn3n2)C1)S(=O)(=O)C1CC1	1888856756	CPLKJTHPHZXILF-UHFFFAOYSA-N	321.406	0.590	0	40	DCAB	
COCCNC(=O)[C@]12C[C@@H]1CCN2C(=O)c1cnc(C)nc1	2056224866	ABLJPBBKDGCMDS-WFASDCNBSA-N	304.350	0.152	0	40	DCAB	
N[C@@H](CCC(=O)NC1(C(=O)O)C2CC3CC(C2)CC1C3)C(=O)O	2020578	IZNFNWWWHNAXAB-SWVPPBQTSA-N	324.377	0.574	0	40	DCAB	
Cc1cc(NC(=O)[C@H](C)N2CCN(c3cnccn3)CC2)on1	96839890	QWOGZCPBNMRUHR-LBPRGKRZSA-N	316.365	0.922	0	40	DCAB	
COc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@@H]1CCOC1	41371298	DHDCURXXQAWBHT-VIFPVBQESA-N	314.363	0.109	0	40	DCAB	
CC(C)COC1CCN(C(=O)CN(C)S(C)(=O)=O)CC1	55911647	NXOUVFWGPSTGKB-UHFFFAOYSA-N	306.428	0.541	0	40	DCAB	
Cn1cnc(C(=O)N2CC[C@@H]3OCCN(CC4CC4)[C@H]3C2)c1	108535828	ZBYCWLURKTXOBZ-GJZGRUSLSA-N	304.394	0.745	0	40	DCAB	
O=C(NCCN1CCOCC1)c1cnn(Cc2ccccc2)c1	20902906	BEDHJZAATVZQNM-UHFFFAOYSA-N	314.389	0.993	0	40	DCAB	
O=S1(=O)C[C@@H](NC[C@@H](c2ccccc2)N2CCCC2)[C@@H](O)C1	35380209	FZQXFCKUFDXIGB-PMPSAXMXSA-N	324.446	0.571	0	40	DCAB	
Cn1c(CCCC(=O)O)nc2cc(N(CCO)CCO)ccc21	28539533	XQMDIDKYVZPCNV-UHFFFAOYSA-N	321.377	0.772	0	40	DCAB	in-vitro
CC1(C)CC(=O)C(C(=O)Cn2nc3ccccn3c2=O)C(=O)C1	102448980	UTGCFKNPVVLOHN-UHFFFAOYSA-N	315.329	0.640	0	40	DCAB	
COc1nc(C(=O)NCCS(N)(=O)=O)cc2ccccc12	58357748	NRIXICBPCQLUNY-UHFFFAOYSA-N	309.347	0.262	0	40	DCAB	
CN1CCO[C@@H](CNC(=O)CCc2ccc3c(c2)OCO3)C1	58332533	ABZHXYYJGGBRDS-ZDUSSCGKSA-N	306.362	0.795	0	40	DCAB	
C[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CCO1	10681957	KYDDYMYPBAXVQI-SNVBAGLBSA-N	310.375	0.981	0	40	DCAB	
COCCNC(=O)[C@@H]1CCCN(c2ncnc3[nH]cnc23)C1	9059773	XRYNRMGTZUPMOJ-SNVBAGLBSA-N	304.354	0.332	0	40	DCAB	
CS(=O)(=O)NC1CCN(C(=O)NC2CCC(O)CC2)CC1	65444382	ZVPCKKLQLFZUKQ-UHFFFAOYSA-N	319.427	0.013	0	40	DCAB	
C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)NC[C@@H]1CCCO1)C2=O	9578900	VNTAPGFSFTULSC-BFQNTYOBSA-N	323.393	0.782	0	40	DCAB	
CCOC(=O)[C@@H](C)CNS(=O)(=O)c1c(C)nn(CC)c1C	83836740	ILBHELMKPJKPJR-VIFPVBQESA-N	317.411	0.997	0	40	DCAB	
Cc1n[nH]cc1CNCCS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1	97159639	MBBPVIRWNRITHD-GHMZBOCLSA-N	316.427	0.247	0	40	DCAB	
Cn1nc2c(cc1=O)CN(CCC(=O)N1CCCCC1)CC2	72302326	YRUDZFYPOHOOKP-UHFFFAOYSA-N	304.394	0.541	0	40	DCAB	
C[C@H](O)CNC(=O)C1CCN(Cc2ccn(C)c(=O)c2)CC1	95951766	JSNPXXHIQGFPMP-LBPRGKRZSA-N	307.394	0.094	0	40	DCAB	
CCN1CCN(C[C@@H](C)CNC(=O)N2CCC[C@H](O)C2)CC1	74657415	PWHZDHRGZJIKPQ-GJZGRUSLSA-N	312.458	0.426	0	40	DCAB	
CC(C)NC(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	30855779	QKDAYRIKVRMFQR-UHFFFAOYSA-N	317.386	0.963	0	40	DCAB	
O=C1CC[C@@H](NS(=O)(=O)c2cnc3n2CCC3)[C@H](C2CC2)N1	551575812	NYARVWYIFJFIDC-YGRLFVJLSA-N	324.406	0.165	0	40	DCAB	
Cc1cccc(C(=O)c2c(CN3CC3)n(C)c(=O)n(C)c2=O)c1	36357457	GDUUOEMMJCRDMA-UHFFFAOYSA-N	313.357	0.439	0	40	DCAB	
Cc1nc(CCC(N)=O)cc([C@H]2CCCN2S(C)(=O)=O)n1	72366375	SXZDPFPEMWBKPE-GFCCVEGCSA-N	312.395	0.299	0	40	DCAB	
O=C(O)COc1ccc(CCNC(=O)N2CCOCC2)cc1	548567122	CXWLPRFHCYRFPU-UHFFFAOYSA-N	308.334	0.734	0	40	DCAB	
O=C(O)CCNC(=O)c1cc(I)c[nH]1	217654115	AXUBQJGREMYTOL-UHFFFAOYSA-N	308.075	0.824	0	40	DCAB	
COC(=O)c1ncn(Cc2cc(=O)n3cc(Cl)ccc3n2)n1	78995399	IJXJJOAGIVWXBW-UHFFFAOYSA-N	319.708	0.774	0	40	DCAB	
CS(=O)(=O)c1c[nH]nc1[C@H]1CCCN(c2ccncn2)C1	72380900	WQAVJDGYJHQJMA-JTQLQIEISA-N	307.379	0.987	0	40	DCAB	
CC1(C)[C@@H]2CC[C@@]1(C)[C@H](N(CCO)CCO)[C@@H]2NCCO	39738150	ZYCSCYZDDHQTMB-KQTLUZQSSA-N	300.443	0.048	0	40	DCAB	
CCN1CCN(C(=O)[C@@H]2CCC(=O)N2Cc2ccco2)CC1	72239630	YNIOEAJVCYHHII-AWEZNQCLSA-N	305.378	0.935	0	40	DCAB	
C/C=C/C(=O)Nc1ccc(-n2nnn(CCOC)c2=O)cc1	75163201	AZGRIPUIKMJNCL-ONEGZZNKSA-N	303.322	0.590	0	40	DCAB	
O=C1CCC(=O)N1CCN1CCN([C@H]2C[C@H]3CC[C@@H]2C3)CC1	96452053	VFUIFMLWKCLJDR-ZNMIVQPWSA-N	305.422	0.942	0	40	DCAB	
CCCc1cc(C(=O)N2CC[C@@](O)(CN3CCOCC3)C2)no1	257204787	AWHJOFHAGOUITF-MRXNPFEDSA-N	323.393	0.536	0	40	DCAB	
COc1cc(CN2CCN(C(C)=O)C[C@H](C(N)=O)C2)ccc1F	257240448	HTNUIKPBKYPGSX-CYBMUJFWSA-N	323.368	0.600	0	40	DCAB	
CN1[C@@H]2CN(C(=O)c3ncc[nH]3)C[C@@H]3CC[C@H]1[C@](C)(C2)[C@@H]3O	257317952	VLWPOSSSYNIFIR-BLXSCJOCSA-N	304.394	0.715	0	40	DCAB	
Cn1ccnc1-c1cc(C[C@H]2CCN(S(C)(=O)=O)C2)ncn1	257333176	YANAVAWXSOQJRO-LLVKDONJSA-N	321.406	0.701	0	40	DCAB	
C[C@H](Oc1ccccc1)C(=O)N1CC[C@H](N2C(=O)CNC2=O)C1	575607315	SHZFLOBMTVVMIG-RYUDHWBXSA-N	317.345	0.607	0	40	DCAB	
CN1N=C(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)CCC1=O	48260791	VAGZYGUAQFZXCS-CQSZACIVSA-N	314.389	0.985	0	40	DCAB	
Cc1cnn(C[C@@H]2CCCN2CCN2C(=O)NC(C)(C)C2=O)c1	71875888	AHCNCAWWVSXFCM-ZDUSSCGKSA-N	319.409	0.986	0	40	DCAB	
COCCNC(=O)N1CC[C@H](S(=O)(=O)c2ccccc2)C1	96025407	JOBVLHJVQCTZMN-ZDUSSCGKSA-N	312.391	0.891	0	40	DCAB	
CN(C)c1ccc(NC(=O)CCn2ccc(=O)[nH]c2=O)cc1	11905180	UEKJBZQWLBUGRY-UHFFFAOYSA-N	302.334	0.631	0	40	DCAB	
Cc1ccc(NC(=O)CN2CCO[C@H](C(=O)NC3CC3)C2)cc1	2086868886	VSNVHRFQZRCVGB-HNNXBMFYSA-N	317.389	0.913	0	40	DCAB	
Cc1nccc(NCc2nnc3ccc(N4CCCC4)nn23)n1	575615905	HKBJRFTYNRTKTA-UHFFFAOYSA-N	310.365	1.435	0	40	DCAB	
O=C(N[C@@H]1CCc2n[nH]c(=O)cc2C1)c1ccc2[nH]cnc2c1	225786916	OEMATMONVGIGOK-LLVKDONJSA-N	309.329	0.934	0	40	DCAB	
CCCN([C@@H]1CCNC1)S(=O)(=O)c1c(C)nn(C)c1C	50252989	XXTLCGDZKSCXKE-GFCCVEGCSA-N	300.428	0.800	0	40	DCAB	
COC(CNC(=O)c1c(O)c2cccc3c2n(c1=O)CC3)OC	100910948	UMYHETGJRZICRL-UHFFFAOYSA-N	318.329	0.612	0	40	DCAB	
C[C@@H](CC(=O)Nc1ccccc1)NC[C@@H](O)CN1CCOCC1	8429095	TYLGDHGSPGYSOM-GOEBONIOSA-N	321.421	0.686	0	40	DCAB	
O=C(NCCN1CCOCC1)c1cnn(-c2ccccc2)c1	20902908	PIMHBHJVFFWNOD-UHFFFAOYSA-N	300.362	0.934	0	40	DCAB	
Nc1ncnc2c1ncn2-c1ccc(N(CCO)CCO)cc1	2022013	IQHFRTZACDPHBY-UHFFFAOYSA-N	314.349	0.189	0	40	DCAB	
CN(CC(N)=O)C(=O)[C@@H]1CC(=O)N(c2cc(F)cc(F)c2)C1	53054794	NZRMHGMWFPOZQY-MRVPVSSYSA-N	311.288	0.261	0	40	DCAB	
O=C(N[C@H]1CCCN(c2ncccn2)C1)N1CCC(CO)CC1	47101196	GCKAZVXJVKCCEC-AWEZNQCLSA-N	319.409	0.859	0	40	DCAB	
COc1ccc(OC)c2c1CN(CCC(=O)NC(N)=O)C[C@@H]2O	26159317	HVLSGBJUTCNYHI-JTQLQIEISA-N	323.349	0.138	0	40	DCAB	
O=C(O)CNC(=O)C1(N2C(=O)c3ccccc3C2=O)CCCC1	1719079	PLBGXJDOMFSSKB-UHFFFAOYSA-N	316.313	0.796	0	40	DCAB	
CC(=O)NCCNC(=O)c1nc(N2CCCC2)ncc1Cl	44311306	VPGZEEKCKOFHAT-UHFFFAOYSA-N	311.773	0.596	0	40	DCAB	
COC[C@@H](C)NC(=O)C1CCN(c2ccc3nncn3n2)CC1	28096323	LVOKILKZFOMGOX-LLVKDONJSA-N	318.381	0.492	0	40	DCAB	
Cn1c(CCC(N)=O)nnc1SCc1ccc(C(N)=O)cc1	12815764	IBPAJUNJKDACQM-UHFFFAOYSA-N	319.390	0.624	0	40	DCAB	
CCOc1cc(/C=C2\NC(=O)NC2=O)ccc1OCC(N)=O	14011330	PCWJIFJZFUOQSU-UITAMQMPSA-N	305.290	0.130	0	40	DCAB	
Cn1cc([C@@H]2C[C@@H]2C(=O)N2CCN(c3ncccn3)CC2)cn1	65523216	KSRFRVWLOYZLSV-KBPBESRZSA-N	312.377	0.662	0	40	DCAB	
Cc1noc([C@@H](C)N2CCN(CCS(C)(=O)=O)CC2)n1	69418075	YFMADNBFERHALB-SNVBAGLBSA-N	302.400	0.101	0	40	DCAB	
C[C@H]1CN(C[C@H](O)Cn2ncc3ccccc3c2=O)C[C@@H](C)O1	71825070	MBNRMGZISLNHAU-GUTXKFCHSA-N	317.389	0.867	0	40	DCAB	
CC(C)(CNC(=O)[C@H](C1CC1)N1CCCC1)S(C)(=O)=O	97135329	UPSLDGCTIKBRGT-LBPRGKRZSA-N	302.440	0.800	0	40	DCAB	
CCC[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NOC	97212490	MKZIQNQHAQHYDI-JTQLQIEISA-N	311.363	0.571	0	40	DCAB	
CC[C@H]1CN(C(=O)CCCn2cncn2)C[C@H]1N1CCOCC1	84735810	MRAXWXQXBXPZCA-LSDHHAIUSA-N	321.425	0.628	0	40	DCAB	
O=C([C@@H]1NCCc2ccccc21)N1CCN2C(=O)NC[C@@H]2C1	95962708	ILHVLGBEXZTQOW-TZMCWYRMSA-N	300.362	0.109	0	40	DCAB	
O=C(Nc1nc[nH]n1)c1c(-n2cnnn2)sc2c1CCCC2	524732357	TZBYYBYLCMZELU-UHFFFAOYSA-N	316.350	0.973	0	40	DCAB	
O=C(O)CCc1cncc([C@H]2CN(c3ncccn3)CCO2)n1	72384586	PUABLJHHCPMYGE-CYBMUJFWSA-N	315.333	0.862	0	40	DCAB	
CCC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1N(C=O)Cc1ccccc1	217410279	QBKJSZMRVCWABV-KGLIPLIRSA-N	324.402	0.337	0	40	DCAB	
CO[C@H]1CCN(C(=O)c2cnccn2)[C@H]1Cc1cnn(C)c1	96200602	SKYNXXVFYABBJD-KBPBESRZSA-N	301.350	0.682	0	40	DCAB	
Cn1cccc1CNC(=O)CCc1nnc2ccccn2c1=O	96231332	IKQXQDALDXOMSV-UHFFFAOYSA-N	311.345	0.677	0	40	DCAB	
Cn1cc(CN2CCCn3cnc(COCCO)c3C2)cn1	96059005	AFUKSDWXAYDHJJ-UHFFFAOYSA-N	305.382	0.531	0	40	DCAB	
O=C(O)[C@H]1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)C1	96517431	CEJVOASBZGSEAB-ZETCQYMHSA-N	312.303	0.216	0	40	DCAB	
COCCN1C(=O)C[C@@H]2[C@H]1CCN2C(=O)c1c(C)noc1C	96245775	ATFDSEVSHXSICG-VXGBXAGGSA-N	307.350	0.753	0	40	DCAB	
CN1[C@H](Cn2cccn2)C[C@@H]2CN(C(=O)[C@@H]3CCOC3)CC[C@@H]21	96185681	GMXXYJNEEXQEOB-WCVJEAGWSA-N	318.421	0.841	0	40	DCAB	
O=C(c1ccccn1)N1CCOC[C@H](Cc2cc(O)ncn2)C1	257328271	XEYHTCFLXNQEHI-GFCCVEGCSA-N	314.345	0.909	0	40	DCAB	
O=C(CCc1cccnc1)N1CC[C@@](O)(CN2CCOCC2)C1	257253345	JYNHSVAGXPTZEN-QGZVFWFLSA-N	319.405	0.310	0	40	DCAB	
CCOC[C@H]1CCS(=O)(=O)C12CN(C(=O)c1cocn1)C2	253386538	XCGKHZWCWKUVRA-SNVBAGLBSA-N	314.363	0.340	0	40	DCAB	
O=S1(=O)C[C@@H](N(CCO)Cc2ccccc2Cl)[C@@H](O)C1	575422244	UEXPIRCXMZDGJC-OLZOCXBDSA-N	319.810	0.292	0	40	DCAB	
O=C(Cn1nnc(-c2ccccc2)n1)N[C@H]1CCCCNC1=O	45912200	MVJJTHSTLUFLKX-LBPRGKRZSA-N	314.349	0.125	0	40	DCAB	
CS(=O)(=O)c1ccc([C@@H](O)CNCCn2cccn2)cc1	49076318	FZTRPRKLKQPESY-AWEZNQCLSA-N	309.391	0.610	0	40	DCAB	
O=C(Nc1cc(S(=O)(=O)O)ccc1Cl)c1ncn[nH]1	5568272	UVUKCJCYGVFSTR-UHFFFAOYSA-N	302.699	0.957	0	40	DCAB	
CN(C)c1cncc(O[C@@H]2CCN(S(=O)(=O)C3CC3)C2)n1	225407967	GRZWFVFYDQLABF-SNVBAGLBSA-N	312.395	0.488	0	40	DCAB	
COc1cncc(O[C@H]2CCCN(S(=O)(=O)C3CC3)C2)n1	225501686	UKZTULITYTUPNZ-JTQLQIEISA-N	313.379	0.821	0	40	DCAB	
O=C(O)CC[C@@H]1CCCCN1C(=O)CN1CSCC1=O	50921866	UMYYXQYITKADBT-JTQLQIEISA-N	300.380	0.765	0	40	DCAB	
O=C(CN1CCC[C@@H](O)C1)N[C@@H]1CCN(Cc2ccccc2)C1	20942017	UPDHAVJZLGTVOX-IAGOWNOFSA-N	317.433	0.834	0	40	DCAB	
NC(=O)C1CCN(CC(=O)NCCOc2ccccc2)CC1	32751297	UVQULWKBSRRAQH-UHFFFAOYSA-N	305.378	0.379	0	40	DCAB	
CCN(Cc1cccc(F)c1)C(=O)Cn1ccc(=O)n(C)c1=O	32946941	MGQWQYKYDRZKDK-UHFFFAOYSA-N	319.336	0.735	0	40	DCAB	
COC(=O)c1ccc(N2C(=O)C[C@H]3CS(=O)(=O)C[C@H]32)cc1	32912483	FJJHHUVYWKTYLN-CMPLNLGQSA-N	309.343	0.623	0	40	DCAB	
COCc1ccccc1Cn1cnc2c1c(=O)n(C)c(=O)n2C	540668	CHFVXNNLTWYPPG-UHFFFAOYSA-N	314.345	0.628	0	40	DCAB	
C[C@@H](C(=O)NC(N)=O)N(C)Cc1ccccc1N1CCOCC1	12534726	FRWXZFLRNJZUGD-LBPRGKRZSA-N	320.393	0.538	0	40	DCAB	
O=C([C@@H]1C[C@H]2CN(Cc3ccccn3)C[C@H]1O2)N1CCOCC1	107264230	WLMHWYBNMODTME-ARFHVFGLSA-N	317.389	0.530	0	40	DCAB	
CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc(C(=O)O)c1	37838919	ATPJHOMOFFLYRM-NSHDSACASA-N	312.347	0.284	0	40	DCAB	
O=C(NN1CCOCC1)c1ccc(=O)n(Cc2ccccc2)n1	3352286	OUMHBQNRXSYGFY-UHFFFAOYSA-N	314.345	0.269	0	40	DCAB	
Cc1cc2c(cc1S(=O)(=O)N1CCOCC1)OCC(=O)N2	20491745	RNDAIZLLMAWFIX-UHFFFAOYSA-N	312.347	0.347	0	40	DCAB	
CC1CCN(c2ccc(CNC(=O)Cn3cnnn3)cn2)CC1	48310191	INOBQINMCAZZKY-UHFFFAOYSA-N	315.381	0.621	0	40	DCAB	
COCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1	8381047	DXXYRILWPGNETJ-UHFFFAOYSA-N	316.354	0.305	0	40	DCAB	
Cn1cnnc1[C@@H]1CCCN(C(=O)NCCCn2ccnc2)C1	65449293	AHEPLOIDJKKVTG-CYBMUJFWSA-N	317.397	0.991	0	40	DCAB	
COc1cc([C@@H]2ON=C(C(N)=O)[C@@H]2C)c(OC)c2c1OCO2	15081600	GQCSZFIIOQVORT-QUBYGPBYSA-N	308.290	0.981	0	40	DCAB	
CC(C)N[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccccc1	19796868	SXFJTQVRZHWHDC-STQMWFEESA-N	317.432	0.624	0	40	DCAB	
C[C@@H](NC(=O)CN1CCc2nn(C)c(=O)cc2C1)c1ccco1	72302371	MFAQLNGKQZCONP-LLVKDONJSA-N	316.361	0.609	0	40	DCAB	
NC(=O)c1cc([C@@H]2CCCN(C(=O)NC[C@@H]3CCCO3)C2)n[nH]1	95410056	JAZCUTKJNAJYRA-MNOVXSKESA-N	321.381	0.577	0	40	DCAB	
C[C@@H](C1CC1)N(C)C(=O)CNC(=O)CNC(=O)OC(C)(C)C	95452054	WLRXEPQDWXSLPJ-JTQLQIEISA-N	313.398	0.884	0	40	DCAB	
O=C(NC[C@H](O)CN1CCOCC1)[C@H]1CCCc2sccc21	95442303	ZGCWALOTDZFAIU-JSGCOSHPSA-N	324.446	0.977	0	40	DCAB	
CCS(=O)(=O)N(C)CC(=O)NCc1ccc2c(c1)OCO2	95407859	KPNCKKDLAGGNFO-UHFFFAOYSA-N	314.363	0.313	0	40	DCAB	
O=C(N[C@H](Cc1ccccc1)C(=O)O)[C@H]1CCS(=O)(=O)C1	37430652	UUPVGQZOBSKDHA-NWDGAFQWSA-N	311.359	0.233	0	40	DCAB	
CCCCCNC(=O)[C@@H]1CCCN(S(=O)(=O)N(C)C)C1	30755560	AETJRVUKNDEDAO-GFCCVEGCSA-N	305.444	0.811	0	40	DCAB	
CNCC(=O)N1CCC[C@@H]1c1ccnc(Nc2cnccn2)n1	72383016	IOHXDMRAARMGSO-GFCCVEGCSA-N	313.365	0.893	0	40	DCAB	
COc1ccc(S(=O)(=O)NCc2nnnn2C(C)C)cc1	72239350	PUXCDADAWRJBRE-UHFFFAOYSA-N	311.367	0.741	0	40	DCAB	
COc1ccc(N(C)C(=O)[C@@H]2CCc3nnnn3CC2)cn1	569462735	FZSNCCKBBXVQOA-SNVBAGLBSA-N	302.338	0.692	0	40	DCAB	
Cn1cc(-c2c[nH]cc2C(=O)NC[C@H](O)[C@@H]2CCCO2)cn1	529764951	HTZNVFKZNFQNKN-KBPBESRZSA-N	304.350	0.685	0	40	DCAB	
CN(C)CCNC(=O)CN(Cc1ccccc1)S(C)(=O)=O	223975610	GLZGTCKVOPQYQW-UHFFFAOYSA-N	313.423	0.126	0	40	DCAB	
Cc1noc([C@]23COC[C@H]2CN(C(=O)c2ccnn2C)C3)n1	96110065	IWDRMYVTLCCVGK-QMTHXVAHSA-N	303.322	0.152	0	40	DCAB	
Cc1ccnc([C@@H]2CN(C(=O)CCCn3cncn3)CCO2)n1	257274836	NMVSPBCEEJYQQL-ZDUSSCGKSA-N	316.365	0.757	0	40	DCAB	
Cc1ccc(CC(=O)N2C[C@@H](O)[C@H](N3CCOCC3)C2)s1	257299441	RQCIPIMRPAINQW-ZIAGYGMSSA-N	310.419	0.503	0	40	DCAB	
O=C(Cc1ccc(Cl)cc1)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257344678	ZYGONVGTTLJRFJ-HUUCEWRRSA-N	324.808	0.786	0	40	DCAB	
Cc1cc([C@@H]2CN(C(=O)CN3CCCC3=O)CCO2)ccn1	257219317	DGJXNHJKOPFMKE-AWEZNQCLSA-N	303.362	0.912	0	40	DCAB	
CSCC(=O)N1Cc2ccnn2[C@@H](C(=O)N2CCCCO2)C1	575403177	FDOLRWBQESAFQP-GFCCVEGCSA-N	324.406	0.683	0	40	DCAB	
O=C(NCc1ccoc1)NC[C@@H]([C@H]1CCOC1)N1CCOCC1	44967827	HTVQNXXMENSRCR-GJZGRUSLSA-N	323.393	0.816	0	40	DCAB	
CS(=O)(=O)N1CCCC[C@@H]1C(=O)NCCCn1ccnc1	48303852	SBWZJLGMKQGFEW-GFCCVEGCSA-N	314.411	0.204	0	40	DCAB	
CN(Cc1ccco1)C(=O)CN1CCO[C@@H](Cn2cncn2)C1	69969199	KYSUMQKLPCUPJE-CQSZACIVSA-N	319.365	0.231	0	40	DCAB	
CCOC(=O)c1ccc(NC(=O)CSc2nncn2N)cc1	5554999	RKFKWLSDXOEUII-UHFFFAOYSA-N	321.362	0.899	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCC[C@H](c3ccn(C)n3)C2)c1	390831725	UJRIBFCLXZIGSV-NSHDSACASA-N	309.395	0.722	0	40	DCAB	
CN(CC1CN(c2ncnc3[nH]ccc23)C1)S(=O)(=O)C1CC1	1888856782	GCAFXWULOYSOTJ-UHFFFAOYSA-N	321.406	0.818	0	40	DCAB	
COCCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(F)cc1	9973982	SJNWEYMRVIJLJV-VIFPVBQESA-N	304.343	0.255	0	40	DCAB	
C[C@@H](c1ccc(F)cc1)N(C)C(=O)Cn1ccc(=O)n(C)c1=O	33162624	VJRXKTCSWKCTKI-NSHDSACASA-N	319.336	0.906	0	40	DCAB	
O=C1CNC(=O)N1C1CN(c2nccc(C(F)(F)F)n2)C1	1776009514	RGJKWEDMIXFRPR-UHFFFAOYSA-N	301.228	0.236	0	40	DCAB	
O=C(NN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@@H]2C12CC2)c1cccnc1	100052211	YGHPXWCLUHMOKS-CYDGBPFRSA-N	309.325	0.924	0	40	DCAB	
COC(=O)CS[C@@H]1CCN(S(=O)(=O)c2cn(C)cn2)C1	217569134	NWSWYHYJGMQFDX-SECBINFHSA-N	319.408	0.089	0	40	DCAB	
CN(CC(=O)NCc1ccco1)S(=O)(=O)c1cccnc1	40090014	JLRNFANXZIVTQR-UHFFFAOYSA-N	309.347	0.612	0	40	DCAB	
Nc1ccc2c(S(=O)(=O)O)ccc(S(=O)(=O)O)c2c1	1683642	GLTDEMYMIMGCLY-UHFFFAOYSA-N	303.317	0.915	0	40	DCAB	
Cc1nnc(COC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)o1	102127572	CEOODAPMNVURAL-GHMZBOCLSA-N	321.333	0.987	0	40	DCAB	
NC(=O)c1ccsc1NC(=O)COC(=O)c1cnccn1	6486215	VFALWZYNRYXKBR-UHFFFAOYSA-N	306.303	0.433	0	40	DCAB	
COc1ccc(CS(=O)(=O)[C@H](CC(=O)O)C(=O)O)cc1	544723	QFAFSWWIRHQFJB-SNVBAGLBSA-N	302.304	0.538	0	40	DCAB	
COCC12C3[C@H]4[C@H]3[C@@H]3[C@@H]1[C@@H]2[C@@H]4n1c(=O)n(-c2ccccc2)c(=O)n13	101044888	PUBYPULNWGFBOW-YURFGYCSSA-N	323.352	0.665	0	40	DCAB	
O=C(NC[C@@H]1CCOC1)[C@@H](Cc1ccccc1)n1cnnn1	41938851	UIYIBKMIYGATMU-UONOGXRCSA-N	301.350	0.610	0	40	DCAB	
COc1cc(C[C@H]2CC(C(N)=O)=NO2)c(OC)c2c1OCO2	12418097	UTADDUDKHGZBFD-QMMMGPOBSA-N	308.290	0.605	0	40	DCAB	
CCNC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O	9092691	UTAUAYIEPPCBFD-HNNXBMFYSA-N	319.317	0.318	0	40	DCAB	
CCOCCCNC(=O)c1c(O)nc2c(C)cccn2c1=O	9830120	ZXMUHCFLMQZGLY-UHFFFAOYSA-N	305.334	0.865	0	40	DCAB	
NC(=O)C1(CNC(=O)NCc2ccccc2F)CCOCC1	43075066	ZFQYVEGJPPYNDV-UHFFFAOYSA-N	309.341	0.907	0	40	DCAB	
Cn1ccc(C(=O)NC[C@@H](O)COc2cccc(F)c2)cc1=O	56673055	FRWTVYKKGCXJIX-CYBMUJFWSA-N	320.320	0.694	0	40	DCAB	
O=C1C[C@H](C(=O)O)c2c(n(C3CCCCC3)c(=O)[nH]c2=O)N1	100435019	BHBDBRROUIYVEF-QMMMGPOBSA-N	307.306	0.552	0	40	DCAB	
NC(=O)[C@H]1CCCN([C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)C1	22728486	YYJYBDALELZVOA-GWCFXTLKSA-N	319.336	0.655	0	40	DCAB	
Cc1nn(CC(=O)N[C@H]2CCC(=O)NC2)c(=O)c2ccccc12	58161889	JOCXHNOAQQMRTO-NSHDSACASA-N	314.345	0.100	0	40	DCAB	
COC(=O)Cc1nnn(CC(=O)NCc2ccc(Cl)cc2)n1	58247371	OEUCWWREQBAXGP-UHFFFAOYSA-N	323.740	0.358	0	40	DCAB	
C[C@H]1COCCN1C(=O)Cn1cnc2ccc(F)cc2c1=O	44912233	BHXAZQUEWAGKCS-JTQLQIEISA-N	305.309	0.783	0	40	DCAB	
O=C(Cn1cccn1)NCc1cccnc1N1CCOCC1	48260969	BYIGVCPOXSNDFR-UHFFFAOYSA-N	301.350	0.431	0	40	DCAB	
CS(=O)(=O)NC[C@H]1CN(CC2CCC2)Cc2ccnn2C1	306127652	GEBKAPBVPCJRRJ-ZDUSSCGKSA-N	312.439	0.664	0	40	DCAB	
N=C1C(=O)OC[C@@H]1c1ccccc1NC(=O)CN1CCOCC1	4649578	JGHCCFBSAPLVBE-GFCCVEGCSA-N	317.345	0.617	0	40	DCAB	
CN(C)c1ccc(NC(=O)CN2CCC(C(N)=O)CC2)cc1	5700748	VXLYTPMLOOZRIM-UHFFFAOYSA-N	304.394	0.888	0	40	DCAB	
COc1ccc(CNC(=O)CN2C(=O)N[C@H](C(C)C)C2=O)cc1	9315174	HYNQLRJJIFYQGK-CQSZACIVSA-N	319.361	0.888	0	40	DCAB	
COCCn1cnnc1S(=O)(=O)CCOCCC(C)C	68142668	GYYPCAKPHDDCKL-UHFFFAOYSA-N	305.400	0.761	0	40	DCAB	
CNS(=O)(=O)c1cc(NC(=O)C2=COCCO2)ccc1C	8133051	UDUZYRDCJATEAH-UHFFFAOYSA-N	312.347	0.730	0	40	DCAB	
O=C(N[C@@H]1CC(=O)N(CCN2CCOCC2)C1)c1cccs1	72288531	ZUHFFCRMXJXYGW-GFCCVEGCSA-N	323.418	0.411	0	40	DCAB	
Nc1nc(CSCCN2C(=O)CNC2=O)nc2ccccc12	72275809	WKTVEKABXSLZDB-UHFFFAOYSA-N	317.374	0.997	0	40	DCAB	
Cc1n[nH]c([C@@H]2CN(CC(=O)N(C)Cc3ccco3)CCO2)n1	76048864	CVAVZYQBVKJUIO-ZDUSSCGKSA-N	319.365	0.738	0	40	DCAB	
Cc1cc(OCC(=O)N2C[C@H](C)[C@@H](N3CCOCC3)C2)no1	76053952	QBFQAGYRNUJDKE-AAEUAGOBSA-N	309.366	0.541	0	40	DCAB	
CC[C@H](COC)NC(=O)CN(C)S(=O)(=O)c1ccccc1	78842635	KDNAXSPVUDTUED-GFCCVEGCSA-N	314.407	0.848	0	40	DCAB	
CC1(C)C(C(=O)N2CCC[C@@H](CNS(N)(=O)=O)C2)C1(C)C	74234048	BNUXVEQLULZQCP-JTQLQIEISA-N	317.455	0.700	0	40	DCAB	
CCc1noc([C@@H](C)N2CC[C@H](N3CCN(C(C)=O)CC3)C2)n1	1045993725	ZKTBJESKWAJOMM-OCCSQVGLSA-N	321.425	0.931	0	40	DCAB	
CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C=O	33981196	PZZJTXYBHOEFPL-UHFFFAOYSA-N	312.391	0.834	0	40	DCAB	in-vitro
CN(C)S(=O)(=O)c1ccc(OCC(=O)O)c2ncccc12	217695558	HWXUOUKIJMNXCG-UHFFFAOYSA-N	310.331	0.949	0	40	DCAB	
CC(=O)N1Cc2ccc(S(=O)(=O)N3CCCNCC3)cc2C1	563446363	RIGCXAPYRKELPP-UHFFFAOYSA-N	323.418	0.533	0	40	DCAB	
Cc1oc(CNS(=O)(=O)c2c(N)noc2C)cc1C(=O)O	567799506	RUEDVGCGTXNVMX-UHFFFAOYSA-N	315.307	0.643	0	40	DCAB	
CCN1CC[C@@]2(CN(C(=O)N(C)C)CC23CCNCC3)C1=O	96144128	AKRCDNAKWBHOEV-MRXNPFEDSA-N	308.426	0.592	0	40	DCAB	
CN1C(=O)CO[C@H]2CN(c3cc(C(F)(F)F)ncn3)C[C@H]21	96081559	YMWREOSUHVMFGI-SFYZADRCSA-N	302.256	0.541	0	40	DCAB	
CCOCC[C@@H]1CN(S(=O)(=O)N(C)C)Cc2ccnn21	247938959	HVTUMSZEQTWZMI-GFCCVEGCSA-N	302.400	0.473	0	40	DCAB	
Cc1ncoc1C(=O)N1CCO[C@@H](CCc2cc(O)ncn2)C1	257333358	YBGBKWYRXIZGTI-LBPRGKRZSA-N	318.333	0.952	0	40	DCAB	
CN1CCN(C(=O)C2=Cc3ccccc3OC2)C[C@H](C(N)=O)C1	257299051	RONJVTHXINGFKA-CQSZACIVSA-N	315.373	0.338	0	40	DCAB	
CNC(=O)C[C@@]1(COC)CCCN1C(=O)Cn1ccnc1C	585277588	NEUVNMASYFFQNP-OAHLLOKOSA-N	308.382	0.335	0	40	DCAB	
CNC(=O)[C@H]1Cc2ccccc2CN1Cc1nnnn1C1CC1	47853227	OIARGBUAHYSPIC-CQSZACIVSA-N	312.377	0.681	0	40	DCAB	
COc1ccc(C2C(C(N)=O)=C(C)NC(C)=C2C(N)=O)cc1	19419200	WJHNWAFXCSHUAC-UHFFFAOYSA-N	301.346	0.901	0	40	DCAB	
Cc1nocc1C(=O)N(CC(C)C)C[C@@H]1COC[C@@H](O)[C@H]1O	643586031	PYKKNEWWRASPSA-BNOWGMLFSA-N	312.366	0.449	0	40	DCAB	
COc1nc(OC)nc(N2CC[C@H](C(=O)NC(C)(C)C)C2)n1	1889083341	GBFUDKPSFQYYHW-VIFPVBQESA-N	309.370	0.630	0	40	DCAB	
CS(=O)(=O)N[C@H]1CCCN(CC(=O)NC2CCCC2)C1	52669269	DFLIUOYIBGQWKS-LBPRGKRZSA-N	303.428	0.059	0	40	DCAB	
COC(CNC(=O)c1c(O)nc2c(C)cccn2c1=O)OC	10166602	BKDLOJPLEJXDLO-UHFFFAOYSA-N	307.306	0.057	0	40	DCAB	
O=C(Cn1nnc2ccccc21)N1CC(n2cc(C3CC3)nn2)C1	585149165	LAKMMKDMEVNNHJ-UHFFFAOYSA-N	323.360	0.984	0	40	DCAB	
COc1ccc(S(=O)(=O)N[C@@H]2CCCCNC2=O)cc1F	40527157	DBJOIKNSKBZYCD-LLVKDONJSA-N	316.354	0.781	0	40	DCAB	
O=C(NCCN1CCOCC1)c1ccn(-c2ccccc2)n1	40513958	YKKCEYNLBYBUBA-UHFFFAOYSA-N	300.362	0.934	0	40	DCAB	
O=C(NCCO)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C[C@@]23C=C[C@H]1O3	101344202	YJHMFMCJDXYIOD-OEUWWYETSA-N	314.341	0.082	0	40	DCAB	
CO[C@@H](C)[C@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@H]12)C(C)C	3876050	LMFKRLGHEKVMNT-AEIGPULVSA-N	313.394	0.327	0	40	DCAB	
COc1ccnc(N2CCN(C(=O)c3cc(C)no3)CC2)n1	52451031	CBSXZYOGMXVLAY-UHFFFAOYSA-N	303.322	0.744	0	40	DCAB	
O=C(O[C@H]1CCOC1=O)c1ccccc1CN1C(=O)CNC1=O	21922371	KQONCIXKESHHBU-NSHDSACASA-N	318.285	0.211	0	40	DCAB	
CN1C(=O)C(C(=O)c2cnn(C(C)(C)C)c2)C(=O)N(C)C1=O	103502031	MHQBGAGKECDRJR-UHFFFAOYSA-N	306.322	0.487	0	40	DCAB	
COc1ccc(OC)c(CN2CCN(CCC(N)=O)CC2)c1	23255106	ZNDMRVZUKPFTHE-UHFFFAOYSA-N	307.394	0.697	0	40	DCAB	
Cn1cc(CNC(=O)CCNS(=O)(=O)c2ccccc2)cn1	54311365	YEOMWYNAXHQFQN-UHFFFAOYSA-N	322.390	0.405	0	40	DCAB	
COc1cc(N2CCC[C@H](c3cc(=O)[nH]cn3)C2)nc(OC)n1	23478329	OMLUTUZJCAKUTH-JTQLQIEISA-N	317.349	0.961	0	40	DCAB	
O=C1CN(C(=O)CCc2nc(-c3ccc(F)cc3)no2)CCN1	23420586	WJFGJEHSQJYKHX-UHFFFAOYSA-N	318.308	0.767	0	40	DCAB	
Cc1noc(C)c1CC(=O)N1CCCN(S(C)(=O)=O)CC1	24778130	JTLJFXPXWMCPTP-UHFFFAOYSA-N	315.395	0.328	0	40	DCAB	
COc1ccc(OC)c([C@@H](C)NC(=O)CN(C)CC(N)=O)c1	47628743	XXTVPDCCGDUCNQ-SNVBAGLBSA-N	309.366	0.298	0	40	DCAB	
Cn1c(=O)c(C2=NN=C(O)NC(O)=C2)c(O)c2ccccc21	104807748	JHZINNQHDAKWTH-UHFFFAOYSA-N	300.274	0.865	0	40	DCAB	
CNC(=O)c1nn(CN2CCOC[C@H]2C)c(=O)c2ccccc12	25481488	ZNRQUDQVTJCCSV-LLVKDONJSA-N	316.361	0.434	0	40	DCAB	
C[C@@H](NC(=O)C1CCN(c2ccc3nnnn3n2)CC1)C1CC1	25595846	ZDPPFDSSTIWFQV-SNVBAGLBSA-N	315.381	0.650	0	40	DCAB	
CN(C)S(=O)(=O)N1CCN(C(=O)/C=C/c2ccco2)CC1	25737350	RVQJFEGGPPSDKC-AATRIKPKSA-N	313.379	0.243	0	40	DCAB	
NC(=O)CN1CCC(C(=O)NCCc2ccccc2F)CC1	47937015	SFGFVEQXUOAGHX-UHFFFAOYSA-N	307.369	0.682	0	40	DCAB	
CSC[C@H](C(=O)O)N1C(=O)c2ccc(C(=O)O)cc2C1=O	3259299	LZMFDCBSTQPYAA-SECBINFHSA-N	309.299	0.797	0	40	DCAB	
CNC(=O)NC(=O)[C@@H](C)N1CCN(CCc2cccs2)CC1	58134620	WTMDAKCUKLYFDX-GFCCVEGCSA-N	324.450	0.752	0	40	DCAB	
NC(=O)Cn1ccc(NCC(=O)NCc2ccc(Cl)cc2)n1	58155804	LQONZLROKOCPRD-UHFFFAOYSA-N	321.768	0.750	0	40	DCAB	
O=C(Cn1ccc(C(F)(F)F)n1)N1CCCn2ncnc21	65552194	BHFDJMOWVXSCNZ-UHFFFAOYSA-N	300.244	0.930	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NCc1ccc(C)n1C	65612092	QFPLKBXJKGKLED-UHFFFAOYSA-N	304.350	0.268	0	40	DCAB	
Cn1nnnc1Sc1ccc2nnc(C(F)(F)F)n2n1	8923530	VWLXFSOKRGSTJW-UHFFFAOYSA-N	302.245	0.818	0	40	DCAB	
CN(CC(=O)NC1CCN(CC(N)=O)CC1)Cc1ccccc1	71841322	JNJMPFBRADQCET-UHFFFAOYSA-N	318.421	0.184	0	40	DCAB	
O=C(NCCS(=O)(=O)N1CCSCC1)c1ccccc1	71884329	TXVFMRPVLFRVKM-UHFFFAOYSA-N	314.432	0.795	0	40	DCAB	
CCn1cc(S(=O)(=O)N[C@@H]2CCCN(CCOC)C2)cn1	78532897	VKEXDVXMRNFZDZ-GFCCVEGCSA-N	316.427	0.292	0	40	DCAB	
CC(=O)N[C@@H]1CCCN(C(=O)Cn2nnc(-c3ccco3)n2)C1	79299742	HHKXQICWRMSHMG-LLVKDONJSA-N	318.337	0.060	0	40	DCAB	
C[C@H](CC(=O)N1C[C@H](O)C[C@H]1C(N)=O)Cc1cccc(F)c1	529779279	KVRNMXAVAITQCE-GDLCADMTSA-N	308.353	0.842	0	40	DCAB	
CN(C)C(=O)[C@@H]1CCCCN1S(=O)(=O)c1cn(C)cn1	72368832	KQDDIWIUNYSBEN-JTQLQIEISA-N	300.384	0.052	0	40	DCAB	
COCCS(=O)(=O)N1CCC(NC(=O)C2CCC2)CC1	72265433	XXQOEQBMMUBYPT-UHFFFAOYSA-N	304.412	0.343	0	40	DCAB	
NS(=O)(=O)c1cc(C(=O)N2CC[C@]3(CCCNC3)C2)co1	566252850	FANIHPRYQMWBID-ZDUSSCGKSA-N	313.379	0.143	0	40	DCAB	
C[C@H](NC(=O)N1CCN(Cc2ccccn2)CC1)C(=O)N(C)C	184602911	FBAUWJSZVXZLRR-ZDUSSCGKSA-N	319.409	0.386	0	40	DCAB	
C[C@H]1CCCN(S(=O)(=O)NCCc2nnc3ccccn23)C1	81064025	FCBUIWUPCPLEPJ-LBPRGKRZSA-N	323.422	0.838	0	40	DCAB	
CN1CCN(CCO)C(=O)C12CCN(Cc1ccsc1)CC2	96230090	CILZNVVRNAKIRL-UHFFFAOYSA-N	323.462	0.849	0	40	DCAB	
Cc1nn(C)c(=O)c(C(=O)Nc2nc(C(C)C)nn2C)c1C	96407240	MPUAXOMUVKEIQB-UHFFFAOYSA-N	304.354	0.901	0	40	DCAB	
CCS(=O)(=O)N1CCC2(CC1)NC(=O)C[C@@H]2c1cccnc1	96061481	XNOPOQWTYVITDA-CYBMUJFWSA-N	323.418	0.869	0	40	DCAB	
CS(=O)(=O)N1CCc2sc(C(=O)N3CCOCC3)cc21	96264579	FVAJNMSNRFFPKD-UHFFFAOYSA-N	316.404	0.543	0	40	DCAB	
Cc1n[nH]c(C)c1CC(=O)N1CCO[C@@H](c2cnccn2)C1	257257974	KRVZGZSPYLMMKK-CQSZACIVSA-N	301.350	0.959	0	40	DCAB	
O=C(C1CCC1)N1Cc2ccnn2[C@@H](C(=O)N2CCOCC2)C1	575405154	RLEQVXZHQSXIJA-CQSZACIVSA-N	318.377	0.425	0	40	DCAB	
C[C@@H]1C[C@H]1C(=O)N1CC2(C[C@H](OCC(=O)N(C)C)CS2)C1	575403719	NFZOMUSHBGPQOI-GRYCIOLGSA-N	312.435	0.834	0	40	DCAB	
CC(C)c1nc2c(n1C)CCN([C@@H]1CS(=O)(=O)C[C@@H]1O)C2	71880219	YQCBHCDFIQSWJP-OLZOCXBDSA-N	313.423	0.060	0	40	DCAB	
CC[C@@H]1CN(CC(=O)NCc2ccccn2)CCN1C[C@@H](C)O	75129471	YJUXBNNVRDQYIJ-GDBMZVCRSA-N	320.437	0.475	0	40	DCAB	
CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)c1ccc2c(c1)CCCC2	1848355500	CZOSKTWPBSPXEG-CVEARBPZSA-N	315.417	0.971	0	40	DCAB	
Cc1cc(CN2CCO[C@]3(CO[C@@H](C(=O)N(C)C)C3)C2)n[nH]1	2056226517	SUFDKXUFRXZVIA-HIFRSBDPSA-N	308.382	0.166	0	40	DCAB	
Cn1c(=O)ccn(CC(=O)Nc2nc(C3CC3)cs2)c1=O	30850897	BTCKJBNDDFLELB-UHFFFAOYSA-N	306.347	0.520	0	40	DCAB	
O=C(O)[C@H]1[C@@H]2C=C[C@]3(CN(c4ccc5c(c4)OCO5)C(=O)[C@@H]13)O2	101384018	SLPZEBLBIJOIBQ-CNXAATOLSA-N	315.281	0.786	0	40	DCAB	
O=C1NC2(CCCC2)C(=O)N1CC(=O)N1CCO[C@@H]2CCC[C@H]21	53382525	SUPLMUJAOYLGII-VXGBXAGGSA-N	321.377	0.631	0	40	DCAB	
COc1ccnc(N2CCN(C(=O)c3ccnc(C)n3)CC2)n1	69491312	HFNMHABKSFYRMT-UHFFFAOYSA-N	314.349	0.546	0	40	DCAB	
CCOC(=O)[C@H]1[C@@H]2C=C[C@]3(CN(C[C@@H]4CCCO4)C(=O)[C@H]13)O2	100634884	XEPQPPSBVXFJOA-AYZOYYRMSA-N	307.346	0.511	0	40	DCAB	
CCNC(=O)CN1CCN(CCOc2ccc(F)cc2)CC1	44739411	BUVQKTODEKHJCH-UHFFFAOYSA-N	309.385	0.958	0	40	DCAB	
CC(=O)N1CCOC[C@]2(CC[C@@H](CNCc3ccncc3)O2)C1	306131278	JZXDOBCPBIRXKS-IRXDYDNUSA-N	319.405	0.968	0	40	DCAB	
CN1C(=O)[C@H](NC(=O)C(=O)NN2CCCCC2)c2ccccc21	9340126	GMNLVWICKCUWGK-CYBMUJFWSA-N	316.361	0.337	0	40	DCAB	
Cc1nc(CN2CCC[C@@H](NCCCS(C)(=O)=O)C2)no1	71870636	MSOXKTBXCSFBGY-GFCCVEGCSA-N	316.427	0.367	0	40	DCAB	
O=C(Cn1ccc2c(nnc3ccnn32)c1=O)Nc1ccncc1	79474149	WUFQFFLIAFCRTL-UHFFFAOYSA-N	321.300	0.473	0	40	DCAB	
O=C1CC[C@@H](NC(=O)c2cccc(N3CCCC3=O)c2)C(=O)N1	95430607	HHAOGWLPHROSCP-GFCCVEGCSA-N	315.329	0.348	0	40	DCAB	
COc1ccc(CN2C(=O)N[C@H](CCC(=O)O)C2=O)cc1OC	98063875	QNPOWNQAVNTBFP-SNVBAGLBSA-N	322.317	0.989	0	40	DCAB	
Cc1nc(N)cc([C@@H]2CN(C(=O)c3c[nH]nc3C)CCO2)n1	72387807	XQYYLLORJOBLPT-LBPRGKRZSA-N	302.338	0.612	0	40	DCAB	
Cc1noc(C)c1C(=O)N[C@H]1[C@H](O)[C@H](O)C[C@@H]1c1cccnc1	77261733	OIWHTDVLJHIXCN-QHSBEEBCSA-N	317.345	0.694	0	40	DCAB	biogenic,in-vitro
Cn1cnc(S(=O)(=O)N2CCC[C@H](c3nncn3C)C2)c1	72364512	ZHAPWINJARQKCC-JTQLQIEISA-N	310.383	0.117	0	40	DCAB	
COC[C@@]1(CN)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(C)(=O)=O	218133588	FZKSKURBGOAIMN-RDBSUJKOSA-N	313.375	0.517	0	40	DCAB	
CCOC(=O)[C@@H]1CC(c2cnc(N3CCOCC3)nc2)=NO1	226081273	DPFPHHOCEKAWQC-LBPRGKRZSA-N	306.322	0.369	0	40	DCAB	
Cc1noc(CNC(=O)c2nnn(-c3nccs3)c2C)n1	49032438	ZDKULCXZOOXBMM-UHFFFAOYSA-N	305.323	0.654	0	40	DCAB	
CN1C(=O)CO[C@@H](C(=O)N2CCOCC2)[C@@H]1c1ccc(F)cc1	96181702	HTBAQCSMBNAMKE-LSDHHAIUSA-N	322.336	0.583	0	40	DCAB	
O=C(N1CCOCC1)N1CCn2cc(CN3CCCC3)nc2C1	96197251	HEADHWWKUZXYHQ-UHFFFAOYSA-N	319.409	0.747	0	40	DCAB	
CC(=O)N1CCO[C@@H]2CCN(C(=O)Cc3cccnc3)CC[C@H]21	96249518	QRUBYRTWKIGQNU-HZPDHXFCSA-N	317.389	0.862	0	40	DCAB	
NC(=O)CNC(=O)[C@H]1[C@@H]2[C@H]1CC[C@]21CC(=O)c2ccccc2O1	247703215	BKAAXHPLZVCZBW-UMWDJKAUSA-N	314.341	0.648	0	40	DCAB	
CCN1CCN([C@@H](C)CNS(=O)(=O)N2CCC[C@H]2C)CC1	248697037	LKVNSWIGINNQBN-KGLIPLIRSA-N	318.487	0.331	0	40	DCAB	
O=C(Cn1ccnc1)N1CCO[C@H](CCc2ccncn2)C1	257295445	QYHOXBKPUXKYQH-CQSZACIVSA-N	301.350	0.533	0	40	DCAB	
Cc1ncsc1C(=O)N1CC[C@@](O)(CN2CCOCC2)C1	257263779	LRJTXTNKMVWQMS-CQSZACIVSA-N	311.407	0.361	0	40	DCAB	
CCc1nc2ccccc2n1CC(=O)NC[C@@H]1CNC[C@H]1O	262327696	RXUQMAOERINTAX-SMDDNHRTSA-N	302.378	0.295	0	40	DCAB	
CN(C)CCN1CCO[C@@H]2CCN(c3ncccn3)CC[C@@H]21	96249260	KQEJBPLRUQMTOP-LSDHHAIUSA-N	305.426	0.708	0	40	DCAB	
O=C(c1cccnn1)N1CCO[C@](CO)(Cc2ccccc2)C1	585269106	KCXNGITZIXCYSP-QGZVFWFLSA-N	313.357	0.923	0	40	DCAB	
O[C@H]1[C@H](NCc2ccccn2)[C@H]2CO[C@H](O2)[C@@H]1n1ccnc1	952844771	IDUIRDZPUJGCBE-ARILJUKYSA-N	302.334	0.094	0	40	DCAB	biogenic,in-vitro
CN(CC1CC1)C(=O)CN1CCCN(C(=O)[C@H]2CCCO2)CC1	89340200	HUENGYHBTHDJPM-OAHLLOKOSA-N	323.437	0.568	0	40	DCAB	
CC(C)C[C@@H](NC(N)=O)C(=O)OCC(=O)Nc1ncccn1	3295482	QEJBMDCNKCLBKL-SECBINFHSA-N	309.326	0.041	0	40	DCAB	
COCCNC(=O)[C@]12C[C@H]1CCN2C(=O)c1ccc(OC)nc1	2056224914	GECVHUGYICJNFH-WBMJQRKESA-N	319.361	0.457	0	40	DCAB	
Cn1cccc(C(=O)N2CCC[C@@]3(CCC(=O)N3)CC2)c1=O	1565548636	GYBXRIAMNJJACQ-MRXNPFEDSA-N	303.362	0.660	0	40	DCAB	
O=C(N1CCC2(CC1)C(=O)NCCN2CC1CC1)C1(F)CC1	1565549193	NNNUFFCKEKAZRG-UHFFFAOYSA-N	309.385	0.692	0	40	DCAB	
CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)cc1	100120204	PEHNGVCKIJVITR-AYMQEEERSA-N	313.309	0.695	0	40	DCAB	
CC[C@@H]1CCCN(CC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)C1	30144087	WDXLMZPGTSUMLI-SNVBAGLBSA-N	320.393	0.758	0	40	DCAB	
O=C(NCCOc1ccc2c(c1)OCO2)c1ccc(=O)[nH]c1	40541373	GJPYPDJBFDACHH-UHFFFAOYSA-N	302.286	0.912	0	40	DCAB	
NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccsc2C(=O)O)C1	36904910	FVEQJAZFSKYTOK-SSDOTTSWSA-N	318.376	0.332	0	40	DCAB	
CCNC(=O)NC(=O)[C@H](C)Nc1ccc(NC(=O)COC)cc1	32771663	CRLWZJVIVYFTRX-JTQLQIEISA-N	322.365	0.918	0	40	DCAB	
O=C1[C@H]2[C@@H]3C[C@@H]([C@@H](O)[C@H]3O)[C@H]2C(=O)N1c1ccc(Cl)cc1	6221652	YVRFAOHIQMOIAQ-BCFCROPCSA-N	307.733	0.817	0	40	DCAB	
Cn1c(=O)c2ncn(C(=S)Nc3ccccc3)c2n(C)c1=O	6402092	QRBKAMJIBBXZAD-UHFFFAOYSA-N	315.358	0.679	0	40	DCAB	
CN(C)C(C)(C)CNC(=O)C1=NN(c2ccccc2)C(=O)CN1	42017651	UCQUJPMOGZAKBV-UHFFFAOYSA-N	317.393	0.393	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)CC[C@@H]1CCCO1	42043186	VKVKQKAVXLXCQK-STQMWFEESA-N	318.439	0.876	0	40	DCAB	
CCc1nnc(NC(=O)CCN2C(=O)NC(C)(C)C2=O)s1	9613977	HRSNRQBVIRVEOB-UHFFFAOYSA-N	311.367	0.760	0	40	DCAB	
Cc1cc2nc(NCCS(N)(=O)=O)c3ccccc3n2n1	47537530	HVIRYLMJAKHOSU-UHFFFAOYSA-N	305.363	0.891	0	40	DCAB	
COC[C@@H](C)NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1	24546454	IWEJHZMYLMYLHD-MNOVXSKESA-N	320.345	0.919	0	40	DCAB	
CC(=O)N1CCC(NS(=O)(=O)c2c(C)noc2C)CC1	44869707	NSDJCXFAWXUKLO-UHFFFAOYSA-N	301.368	0.581	0	40	DCAB	
O=C1CC[C@@H](C(=O)NCc2cccnc2OCC(F)(F)F)N1	44934183	QWAGVWGVHBPENI-VIFPVBQESA-N	317.267	0.918	0	40	DCAB	
O=C(CN1C(=O)N[C@@]2(CCSC2)C1=O)NCc1ccccc1	3343892	HWFUJODZTCLNCE-OAHLLOKOSA-N	319.386	0.730	0	40	DCAB	
CN(CC(N)=O)S(=O)(=O)c1cccc(OC(F)(F)F)c1	45744630	OHAVTBFFQMHBOQ-UHFFFAOYSA-N	312.269	0.691	0	40	DCAB	
COc1cccc(Nc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)c1	17223892	FHBFNNBSGGDUGZ-UHFFFAOYSA-N	301.306	0.713	0	40	DCAB	
COC(=O)c1c(C)[nH]c(C(=O)N(C)CCN2CCOCC2)c1C	69616051	OVRHLCBQDGGNOF-UHFFFAOYSA-N	323.393	0.822	0	40	DCAB	
CC(=O)Cn1c(=O)c2c(nc3oc(C(C)(C)C)cn32)n(C)c1=O	8992403	HNZUYYTYLGIYHP-UHFFFAOYSA-N	318.333	0.827	0	40	DCAB	
COC[C@@]1(C)NC(=O)N(C[C@H](O)c2ccc(F)c(F)c2)C1=O	71186317	WKZPGFXVEQZEKR-SMDDNHRTSA-N	314.288	0.955	0	40	DCAB	
CC(C)c1nc2n(n1)C[C@@H](NC[C@@H](O)Cn1cccn1)CC2	71877605	HAZHRLVMZBKMDT-QWHCGFSZSA-N	304.398	0.564	0	40	DCAB	
CS(=O)(=O)NCCN1C[C@@H](O)C[C@@H]1c1cc(F)ccc1F	95433947	WKVMRGDVTBQZAA-GXFFZTMASA-N	320.361	0.622	0	40	DCAB	
Cc1cc(CCC(N)=O)nc([C@@H]2CCCN2S(C)(=O)=O)n1	72366378	HHTDAKJMMQHOIW-NSHDSACASA-N	312.395	0.299	0	40	DCAB	
Cn1ccc(C(=O)N2CCC[C@@H]2c2[nH]ncc2S(C)(=O)=O)n1	72388637	KIXSQYOUMMEZCQ-SNVBAGLBSA-N	323.378	0.524	0	40	DCAB	
CCn1cc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c(C(N)=O)n1	36611036	ZFIUTISUNPNCGM-RKDXNWHRSA-N	308.338	0.831	0	40	DCAB	
Cc1cc(C(=O)NCCCN(C)C)nc(N2CCOCC2)n1	71195505	WRJQFURHVKHGRL-UHFFFAOYSA-N	307.398	0.303	0	40	DCAB	
CCS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(CN)CO	218144634	GFGHAPQXAMBNIF-MELADBBJSA-N	313.375	0.253	0	40	DCAB	
Cc1cc(=O)[nH]c(N2CCN(CC(=O)NC3CCCC3)CC2)n1	72341816	FKQNYFZORKVQDK-UHFFFAOYSA-N	319.409	0.259	0	40	DCAB	
Cc1ccc(-c2cc(C(=O)O)c(=O)n(CC(N)=O)n2)cc1C	225963767	AVRXFNDOAFRAJF-UHFFFAOYSA-N	301.302	0.711	0	40	DCAB	
Cn1cc(N2CC[C@]3(CCN(C(=O)[C@H]4CCCO4)C3)C2=O)cn1	96159588	NZPMEKDDDBFHMA-CJNGLKHVSA-N	318.377	0.555	0	40	DCAB	
COc1ccc(N2CCC[C@@H](C(=O)NCCN(C)C)C2)nn1	96231506	MSGYFKNEQRBJNG-GFCCVEGCSA-N	307.398	0.379	0	40	DCAB	
COCCO[C@H]1CCN(C(=O)NC2CC2)[C@H]1Cc1cnn(C)c1	96069962	GPSRMWYILVNWIG-GJZGRUSLSA-N	322.409	0.941	0	40	DCAB	
O=C1CO[C@H]2CCN(Cc3ccc(OCCO)cc3)C[C@@H]2N1	257335043	YIMDGALNGIIRTO-GJZGRUSLSA-N	306.362	0.147	0	40	DCAB	
O=C(CCn1ccnc1)N1CCOC[C@H](Cc2ccncn2)C1	257256974	KNPDZNKLPPDEDK-CQSZACIVSA-N	315.377	0.781	0	40	DCAB	
O=C(CCn1ccnc1)N1CCOC[C@@H](Cc2ccncn2)C1	257256973	KNPDZNKLPPDEDK-AWEZNQCLSA-N	315.377	0.781	0	40	DCAB	
O=C(NCCS(=O)(=O)Cc1ccccc1)N1CCOCC1	47071280	XBBRMFVXTCNWPW-UHFFFAOYSA-N	312.391	0.643	0	40	DCAB	
Cc1noc(C)c1CC(=O)N1CCN(C[C@H](O)C2CC2)CC1	85436699	VWWGAAWKGXHONP-HNNXBMFYSA-N	307.394	0.749	0	40	DCAB	
O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1c1cccc2c(O)n[nH]c(=O)c12	16430870	CGWOFLNMBFNSFA-VVJJBPBLSA-N	323.308	0.940	0	40	DCAB	
Cc1cc(=O)n(CC(=O)N2CC(OCC(F)(F)F)C2)cn1	390826258	GONSZOWIDMDWAH-UHFFFAOYSA-N	305.256	0.341	0	40	DCAB	
CN1C(=O)COC[C@@H]2CCN(C(=O)Cc3ccccn3)C[C@@H]21	2037984965	TXLOPQJVZQFCOU-JSGCOSHPSA-N	303.362	0.330	0	40	DCAB	
Cc1cncc(C(=O)N2CC[C@@H]3OCC(=O)N(C)C[C@H]3C2)c1	2037985140	YQYVYUYPLCBRRM-KBPBESRZSA-N	303.362	0.709	0	40	DCAB	
Cc1cc(O)nc(N2CCC(NC(=O)c3ccn[nH]3)CC2)n1	253537215	CUDCWPZUPZMEJB-UHFFFAOYSA-N	302.338	0.613	0	40	DCAB	
O=C1C[C@@H](C(=O)NCc2nnc3n2CCC3)c2ccccc2N1	40481098	MSVNYIWBSCDUNF-LLVKDONJSA-N	311.345	0.967	0	40	DCAB	
O=S(=O)(NCCCn1cncn1)c1ccc2c(c1)CCO2	40527705	BPRZFRQBSKKZGB-UHFFFAOYSA-N	308.363	0.582	0	40	DCAB	
CC(C)N1C[C@H](C(=O)NCCNC(=O)c2ccco2)CC1=O	46196331	UEZJWJOBIOSNIW-LLVKDONJSA-N	307.350	0.383	0	40	DCAB	
Cc1noc([C@@H](C)N2CCN(CCN3CCCC3=O)CC2)n1	69385507	OFZCRCWHVFYFDJ-GFCCVEGCSA-N	307.398	0.679	0	40	DCAB	
COCCNC(=O)CN1CCN(Cc2ccccc2F)CC1	23259668	FDNWBDKZQHCTMD-UHFFFAOYSA-N	309.385	0.706	0	40	DCAB	
CC(=O)c1cccc(OC[C@H](O)CN2CCN(C(C)=O)CC2)c1	23386744	WSMNQHTYEBZHSZ-MRXNPFEDSA-N	320.389	0.793	0	40	DCAB	
COCCNC(=O)[C@H]1CN(Cc2cn(C)nc2C)[C@@H]2CCO[C@H]12	108526160	YAGBBTYJPVZWAY-RRFJBIMHSA-N	322.409	0.080	0	40	DCAB	
C[C@H](CNC(=O)CCNS(C)(=O)=O)N(C)c1ccccc1	44941544	GJSLPTJKBXFYQR-GFCCVEGCSA-N	313.423	0.567	0	40	DCAB	
CN(C)[C@@H](CNC(=O)N[C@H]1CCS(=O)(=O)C1)c1ccco1	48261379	HCRBONQYZXICIS-QWRGUYRKSA-N	315.395	0.369	0	40	DCAB	
C[C@@H](CNc1ncnc2c1cnn2CCO)Cn1cccn1	97199923	WBGVLSATMLTFHE-NSHDSACASA-N	301.354	0.763	0	40	DCAB	
Cc1nc(-c2ccccc2O)nn1CC(=O)N1CCOCC1	72370102	ZLWVXSYCSTXOOA-UHFFFAOYSA-N	302.334	0.818	0	40	DCAB	
C[C@]1([C@H]2CCCN(CCc3ccccn3)C2)NC(=O)NC1=O	72300753	JXUAMWMGEBPSCP-BLLLJJGKSA-N	302.378	0.934	0	40	DCAB	
CC1=CCN(CCn2cnc3c2c(=O)n(C)c(=O)n3C)CC1	89919770	LHCDUOIKVGTXDM-UHFFFAOYSA-N	303.366	0.086	0	40	DCAB	
COc1ccc(C(=O)NCc2nnc3n2CCCC3)c(OC)n1	75876644	PNZSWGVAPZTROR-UHFFFAOYSA-N	317.349	0.957	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)NCc2c(C)noc2C)o1	95955340	TUEIATLVTVCFHC-UHFFFAOYSA-N	313.335	0.723	0	40	DCAB	
Cn1ncc(C(=O)NS(=O)(=O)c2ccc3c(c2)CCCC3)n1	408126077	JDQWSUIZWAZYMQ-UHFFFAOYSA-N	320.374	0.813	0	40	DCAB	
O=C(CN1C(=O)C(=O)N(C2CC2)C1=O)Nc1ccc(F)cc1	32689127	YJNSBFCQFGPBNY-UHFFFAOYSA-N	305.265	0.717	0	40	DCAB	
CC(C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NCCO	217456624	DZAQCIAELCMIBV-UHFFFAOYSA-N	302.352	0.476	0	40	DCAB	
NC(=O)N1CCC[C@H](C(=O)Nc2ccc(-n3cncn3)nc2)C1	33008165	TYQNXNLNTBXOGR-JTQLQIEISA-N	315.337	0.392	0	40	DCAB	
CC(C)NS(=O)(=O)c1ccc(NCCCO)c(C(=O)O)c1	217546448	ONENMTNGIZMNHU-UHFFFAOYSA-N	316.379	0.866	0	40	DCAB	
CCOC(=O)[C@]1(CN)[C@H](c2cccc(F)c2)[C@@H]1S(C)(=O)=O	218543343	RLJKFTSIVROBMQ-MBNYWOFBSA-N	315.366	0.844	0	40	DCAB	
COCCN1C[C@H]2CN(C3CCN(C(C)=O)CC3)CCN2C1=O	77266962	MRUBIWFTHXRZAT-OAHLLOKOSA-N	324.425	0.066	0	40	DCAB	biogenic,in-vitro
C[C@H](C(=O)NC[C@@H]1CCCO1)S(=O)(=O)c1nccs1	49103239	AOCUYSTVWILKNN-BDAKNGLRSA-N	304.393	0.601	0	40	DCAB	
CS(=O)(=O)NC(=O)CCNC(=O)c1csc(Cl)c1	193010574	KHUOVJHVUISNOY-UHFFFAOYSA-N	310.784	0.597	0	40	DCAB	
CCn1nc(C)c2c1cnn2CC(=O)NCCCn1ccnc1	41123914	SQJJLJWWBUGZOI-UHFFFAOYSA-N	315.381	0.964	0	40	DCAB	
C[C@@](O)(CNC(=O)C(=O)NCc1cccs1)c1ccco1	75156257	YSCUTBBRMOQMBP-CQSZACIVSA-N	308.359	0.981	0	40	DCAB	
O=C(c1ccno1)N1CC2(CC[C@@H](C(=O)N3CCCC3)O2)C1	96239497	LQXSMYCKKNLWED-NSHDSACASA-N	305.334	0.671	0	40	DCAB	
Cc1nc(C2CCN(CC(=O)N3CCN(C)CC3)CC2)no1	93169530	LJWQAZSKYUMUAD-UHFFFAOYSA-N	307.398	0.331	0	40	DCAB	
O=C(NCC(=O)N1CCOCC1)c1c(F)c(F)cc(F)c1F	95463803	WFCPYYXRFVKFQK-UHFFFAOYSA-N	320.242	0.832	0	40	DCAB	
COC[C@@H]1CCS(=O)(=O)C12CN(C(=O)c1cccn1C)C2	248139019	PRANKGSTVYRPCO-NSHDSACASA-N	312.391	0.301	0	40	DCAB	
CC(=O)Nc1cc(C(=O)N2CCOC[C@H]2c2ccn[nH]2)ccn1	257250453	JMOUZYSSSOFMGO-ZDUSSCGKSA-N	315.333	0.977	0	40	DCAB	
CCn1cc(C(=O)N2CCO[C@H](c3nccnc3NC)C2)cn1	257335099	YIRGYHQZPRPXNN-LBPRGKRZSA-N	316.365	0.948	0	40	DCAB	
O=C([C@@H]1CCS(=O)(=O)C1)N1CCC(c2cnccn2)CC1	257298123	RKGMBIUHJIGCRP-GFCCVEGCSA-N	309.391	0.617	0	40	DCAB	
CN(CC(=O)N1CCC[C@@H](C(=O)O)C1)C(=O)[C@@H]1CCCOC1	262210639	PSQJVBJTPXWIBV-VXGBXAGGSA-N	312.366	0.195	0	40	DCAB	
O=C(CNC(=O)[C@@H]1COc2ccccc2O1)NCC(F)(F)F	57007671	SRYAMZPTTSCHBC-JTQLQIEISA-N	318.251	0.621	0	40	DCAB	
O=C(Nc1cccnc1N1CCOCC1)c1ccc(=O)[nH]c1	65825408	BVZAQZIIKDTMLD-UHFFFAOYSA-N	300.318	0.859	0	40	DCAB	
O[C@@H](CN1CCOCC1)CN1CCc2c(ncn2C2CC2)C1	69464628	XHXBGPTXZYDNAH-AWEZNQCLSA-N	306.410	0.269	0	40	DCAB	
Cc1nc2n(n1)CCN(C(=O)c1nn3cccnc3c1Cl)C2	72339951	LZZQRSRHKSUQHD-UHFFFAOYSA-N	317.740	0.939	0	40	DCAB	
O=C(CN1CC(c2nc(C3CC3)no2)C1)NC[C@@H]1CCCO1	90563459	BTZNQRQYRMXJRQ-LBPRGKRZSA-N	306.366	0.641	0	40	DCAB	
C[C@@H]1CCC(=O)C[C@@H](SC[C@H](O)C(=O)O)CCC(=O)O1	77257151	OGTDCWCKOKLYSK-MIMYLULJSA-N	304.364	0.999	0	40	DCAB	biogenic,in-vitro
CC(C)(O)C(C)(C)OB(O)c1cccc(C(=O)NC2CC2)c1	200331019	ORWXRYHTTKVAJF-UHFFFAOYSA-N	305.183	0.832	0	40	DCAB	
CO[C@H](C)[C@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@H]12)C(C)C	3876048	LMFKRLGHEKVMNT-UYHMYPTGSA-N	313.394	0.327	0	40	DCAB	biogenic
COCc1nsc(N2CCO[C@@H](C(=O)N3CCCC3)C2)n1	1889111323	ILOPHLPNPOLAGI-SNVBAGLBSA-N	312.395	0.512	0	40	DCAB	
Cc1noc(C)c1C(=O)NCc1noc([C@@H]2CCC(=O)N2)n1	1775964175	VMDNRORVYSYJSG-QMMMGPOBSA-N	305.294	0.556	0	40	DCAB	biogenic,in-vitro
CN1CC(=O)N(c2cccnc2)C[C@@]12CCN(C(=O)C1CC1)C2	2055814209	PYLQDQTYNPKHHC-KRWDZBQOSA-N	314.389	0.741	0	40	DCAB	
Cc1ccccc1OCC(=O)N1CC(CN2C(=O)COC2=O)C1	575615526	GABOOOFBDLODTA-UHFFFAOYSA-N	318.329	0.811	0	40	DCAB	
CC(C)[C@H](C(=O)N[C@@H](C)C(=O)O)n1nnc2ccccc2c1=O	8235979	VVOFXJZMSNYBFE-JOYOIKCWSA-N	318.333	0.578	0	40	DCAB	
CNS(=O)(=O)c1cccc(C(=O)NCCCn2cccn2)c1	30168423	YWJLEICSCLAGTB-UHFFFAOYSA-N	322.390	0.611	0	40	DCAB	
COc1ccc2c(C(=O)CN3CCN(CCO)CC3)c[nH]c2c1	20389221	HHCYXGOOQOFQMJ-UHFFFAOYSA-N	317.389	0.969	0	40	DCAB	
Cn1c(=O)c2cc(C(=O)NCC3CCC3)cnc2n(C)c1=O	31438748	YOHFWPMCSCLGCW-UHFFFAOYSA-N	302.334	0.162	0	40	DCAB	
O=C1CN(c2ccc(NC(=O)NCc3ccco3)cn2)CCN1	40513564	KJBMGFKXKWGUFG-UHFFFAOYSA-N	315.333	0.933	0	40	DCAB	
NS(=O)(=O)N1CCC(C(=O)NCCC2=CCCCC2)CC1	32709610	LNMLCDAVDCWVMV-UHFFFAOYSA-N	315.439	0.909	0	40	DCAB	
CCOC(=O)CNC(=O)CSc1nnc(C(C)C)n1C	4878894	WSCSTJIQKWISJF-UHFFFAOYSA-N	300.384	0.710	0	40	DCAB	
O=CN1CCN(c2c(NC[C@H]3C[C@@H]4C=C[C@H]3C4)c(=O)c2=O)CC1	101692255	NZSQKGHEFZGPKH-FRRDWIJNSA-N	315.373	0.185	0	40	DCAB	
Cc1cc(NC(=O)CN(C)CC(N)=O)n(-c2ccccc2F)n1	52832328	XQPQMWWZKHICEE-UHFFFAOYSA-N	319.340	0.675	0	40	DCAB	
CC(C)(NC(=O)c1ccc(=O)n(Cc2ccccc2)n1)C(N)=O	57050225	ILROYGNULCABOV-UHFFFAOYSA-N	314.345	0.285	0	40	DCAB	
NC(=O)COC(=O)c1nnn(-c2ccc(F)cc2)c1C1CC1	58247917	ZRGATXMWNZHISF-UHFFFAOYSA-N	304.281	0.926	0	40	DCAB	
COC(=O)C[C@H]1C(=O)NCCN1C(=O)C(=O)c1ccc(C)cc1	25028495	PFDPRQIPURMCGQ-LBPRGKRZSA-N	318.329	0.068	0	40	DCAB	
CC(=O)N(CCS(=O)(=O)N1CCCC1)Cc1ccncc1	9060819	JOBWVHOWTUPVSJ-UHFFFAOYSA-N	311.407	0.856	0	40	DCAB	
Cc1cn2c(n1)CC[C@@H](NC(=O)c1cccnc1-n1cncn1)C2	65457355	MCQKQNISOCCABA-GFCCVEGCSA-N	323.360	0.912	0	40	DCAB	
CCN1CCN(CCCNC(=O)N[C@@H](C)c2nncn2C)CC1	65415725	KWQFYTVYQVJLBN-ZDUSSCGKSA-N	323.445	0.203	0	40	DCAB	
COC(=O)CNC(=O)COCC(=O)Nc1ccc(Cl)cc1	9095077	DINOXBWXDYSVMU-UHFFFAOYSA-N	314.725	0.584	0	40	DCAB	
COCCNC(=O)NC[C@H](O)COCc1ccc(OC)cc1	65608710	FFJXOYOOMSGFAX-ZDUSSCGKSA-N	312.366	0.518	0	40	DCAB	
CC[C@](NC(=O)c1ccc2c(c1)nnn2C)(C(N)=O)C(C)C	96005972	RPRGIKPPJOZSPZ-OAHLLOKOSA-N	303.366	0.988	0	40	DCAB	
C[C@H](C(=O)NC(N)=O)N1CCC[C@H](C(=O)N2CCCCCC2)C1	70009343	WNFOXZFGTKIXAK-OLZOCXBDSA-N	324.425	0.684	0	40	DCAB	
Cc1noc([C@H](C)N2CCN(Cc3nnnn3C3CC3)CC2)n1	69392180	GCGAKUYYCPBJDG-JTQLQIEISA-N	318.385	0.578	0	40	DCAB	
Cn1ccnc1CN1CCN(Cc2noc(C3CC3)n2)CC1	69455779	PQXAMWGEOVJSPV-UHFFFAOYSA-N	302.382	0.998	0	40	DCAB	
Cc1cc(=O)n2nc(NCCC(=O)N3CCOCC3)sc2n1	69415228	GIGIGGMEUJJIAS-UHFFFAOYSA-N	323.378	0.120	0	40	DCAB	
COc1ccc2[nH]cc(C(=O)CN3CCN(CCO)CC3)c2c1	19940121	ZGRJKKAAFFRCGW-UHFFFAOYSA-N	317.389	0.969	0	40	DCAB	
C[C@@]1(C2CC2)NC(=O)N(CC(=O)OC2([C@H]3CCOC3)CC2)C1=O	71913726	WHHRSGUOKZLRNB-NHYWBVRUSA-N	322.361	0.819	0	40	DCAB	
Cc1nc([C@@H]2CCCN(C(=O)Cn3ccccc3=O)C2)no1	72232327	VNQXACRZQNMXOC-GFCCVEGCSA-N	302.334	0.946	0	40	DCAB	
O=S(=O)(Nc1ccc(-n2cnnn2)cc1)[C@H]1CCCC[C@H]1O	72232510	NKYYCXSMSVUJQB-OLZOCXBDSA-N	323.378	0.708	0	40	DCAB	
Nc1c(C(=O)N2CCc3c(Cl)cccc32)[nH]c(=O)[nH]c1=O	84445494	PKGRZUNFQCQLPW-UHFFFAOYSA-N	306.709	0.502	0	40	DCAB	
O=C(CN1CCO[C@H](CNc2cccnn2)C1)N1CCCCC1	78893765	VXSMQTGZSCQGQI-CQSZACIVSA-N	319.409	0.602	0	40	DCAB	
CC(C)NC(=O)NC(=O)[C@H](C)N1CCN([C@H]2CCOC2)CC1	89885272	LYTLRHCRUYQJOK-STQMWFEESA-N	312.414	0.016	0	40	DCAB	
Cc1nn(C)c(C)c1CCNC(=O)c1cnc(C(=O)O)cn1	518183153	WDMJFEZVMXDVER-UHFFFAOYSA-N	303.322	0.498	0	40	DCAB	
Cc1cc(C(=O)NCC(=O)N(C)C)nc(N2CCCCCC2)n1	72241471	LMRBUJVSWOQJNC-UHFFFAOYSA-N	319.409	0.983	0	40	DCAB	
COC(=O)[C@H](NC(=O)Cn1ncc2ccccc2c1=O)C(C)C	74088858	PVCGJOZIMFTVQL-CQSZACIVSA-N	317.345	0.710	0	40	DCAB	
CN(C)C(=O)c1nc(CN2CC[C@]3(CCCO3)CCC2=O)no1	71419484	ZUEZMKGPNVQGSL-HNNXBMFYSA-N	322.365	0.833	0	40	DCAB	
CN(C)C(=O)c1cnn(CC2CCN(S(C)(=O)=O)CC2)c1	72356754	FJJDDUYYEXZOCE-UHFFFAOYSA-N	314.411	0.257	0	40	DCAB	
COC(=O)c1cc(S(=O)(=O)NCCN(C)C)ccc1C	136434391	SWXUBJBZURWMCY-UHFFFAOYSA-N	300.380	0.622	0	40	DCAB	
COc1ccc(CC(=O)N2CC[C@@H](N3C(=O)COC3=O)C2)cc1	225699438	RAZJROCCSFAYOX-GFCCVEGCSA-N	318.329	0.817	0	40	DCAB	
O=C(c1cnccn1)N1CCN(C[C@@H](O)c2ccco2)CC1	85436775	OTFZUBYCLPZQIH-CYBMUJFWSA-N	302.334	0.561	0	40	DCAB	
COCCN1CCN(C(=O)c2cnccn2)Cc2cccnc21	96060935	NVKZVLDUGMLKMN-UHFFFAOYSA-N	313.361	0.980	0	40	DCAB	
CCn1nc(C)c(S(=O)(=O)N2CCCn3ncnc32)c1C	96433466	FYJPXXAVMZOOBQ-UHFFFAOYSA-N	310.383	0.710	0	40	DCAB	
CCOC(=O)[C@H]1CN(S(C)(=O)=O)Cc2ncn(CC)c21	96059392	UFQAYVSCWNXHFC-VIFPVBQESA-N	301.368	0.325	0	40	DCAB	
CCCS(=O)(=O)N1C[C@H]2CCN(CC3CC3)C(=O)[C@@H]2C1	96081989	ZFSSCBNLVCUHOC-CHWSQXEVSA-N	300.424	0.917	0	40	DCAB	
Cc1noc(C[C@@H]2CO[C@@H]3CN(C(=O)c4cnccn4)C[C@H]23)n1	96215623	ZZPLXTAVKLBUML-NQBHXWOUSA-N	315.333	0.498	0	40	DCAB	
COCC(=O)NC[C@]12COC[C@H]1CN(Cc1cccs1)C2	96108390	MCBUKNYRZFXHGC-DOMZBBRYSA-N	310.419	0.959	0	40	DCAB	
COCCN1CCC[C@@H](c2cc(C(=O)N3CCOCC3)[nH]n2)C1	257274248	NKEVHHVFXQEDIF-CYBMUJFWSA-N	322.409	0.708	0	40	DCAB	
CNC(=O)[C@H]1CN(C)CCN(C(=O)c2cc(C(C)C)no2)C1	257268410	MLORPFHSJUXFRV-NSHDSACASA-N	308.382	0.548	0	40	DCAB	
CNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)c2sccc2C)C1	257228886	FVSDSDMPMKIIGU-LBPRGKRZSA-N	323.418	0.723	0	40	DCAB	
CC(=O)N1CCC[C@@H]1C(=O)N1CC[C@@](O)(CN2CCCC2)C1	257218247	DCJWFJKXYLDZOB-GDBMZVCRSA-N	309.410	0.057	0	40	DCAB	
CCn1cncc1CN1CCO[C@@](COC)(CC(=O)N(C)C)C1	585277392	VWVMZENEMZILSQ-INIZCTEOSA-N	324.425	0.599	0	40	DCAB	
CCc1cnc(C(=O)N2CCC[C@](O)(CCC(=O)NC)C2)nc1	585279293	XTWKLBVVFZCKII-INIZCTEOSA-N	320.393	0.532	0	40	DCAB	
COC[C@@](C)(NC(=O)CCc1cc(OC)ccc1OC)C(N)=O	69814439	QUTRNYUXNDSCCG-MRXNPFEDSA-N	324.377	0.643	0	40	DCAB	
NS(=O)(=O)CCCNC(=O)c1ccc(OC(F)F)cc1	40382737	NIAMTDDTNGZSOC-UHFFFAOYSA-N	308.306	0.696	0	40	DCAB	
CCn1nc(C(F)(F)F)cc1CS(=O)(=O)CC(=O)O	12398846	GKERDFIZGGYJPV-UHFFFAOYSA-N	300.258	0.921	0	40	DCAB	
CC(C)N1CCC(NC(=O)[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)O)CC1	17031725	FOPIUUQCEONBBN-RFGFWPKPSA-N	308.378	0.630	0	40	DCAB	
COc1cccc([C@@H]2C(C(N)=O)=C(C)N=C3N=CNN32)c1OC	71333	DVNWFGBFFLSWEI-GFCCVEGCSA-N	315.333	0.722	0	40	DCAB	
CCOc1nccn2c(CNC(=O)c3c(C)n[nH]c3C)nnc12	238883229	PPSSACYLCCRLRN-UHFFFAOYSA-N	315.337	0.793	0	40	DCAB	
Cc1nc(CN(C)CC(=O)N[C@@H]2CCS(=O)(=O)C2)cs1	194411484	CGBFKCXHYBJEQJ-SNVBAGLBSA-N	317.436	0.187	0	40	DCAB	
CC(C)OCc1nnn2c1CN(C(=O)C1CC(O)C1)CCC2	1565547299	PHGVIICCGJKUAT-UHFFFAOYSA-N	308.382	0.706	0	40	DCAB	
O=C(NCCCN1CCOCC1)C(=O)NCc1cccs1	23105384	ZYNYMULSYCNXRK-UHFFFAOYSA-N	311.407	0.203	0	40	DCAB	
O=C(Nc1cnccn1)C1CN(c2cc(-n3ccnc3)ncn2)C1	575607255	AZPCIUBLSXPZSJ-UHFFFAOYSA-N	322.332	0.527	0	40	DCAB	
NS(=O)(=O)CCNC(=O)Nc1nc2ccccc2s1	40119655	ZRNJQHSWIUYICK-UHFFFAOYSA-N	300.365	0.706	0	40	DCAB	
O=C(/C=C/c1ccc2c(c1)CCO2)OCCN1C(=O)CNC1=O	30804893	CIYNOMCSHYYKLO-DUXPYHPUSA-N	316.313	0.730	0	40	DCAB	
C[C@@H]1CN(C(C)(C)CNC(=O)c2ccc(=O)[nH]c2)C[C@@H](C)O1	40489227	BGLPOGLYAJILTC-VXGBXAGGSA-N	307.394	0.993	0	40	DCAB	
CC[C@@H](C)[C@@H](C(=O)NCC(=O)O)n1nnc2ccccc2c1=O	11867200	OIGBDNGJCXKHLN-RNCFNFMXSA-N	318.333	0.580	0	40	DCAB	
CCN(CC)C(=O)[C@]1(C)NS(=O)(=O)c2ccccc2C1=O	2030521	NZXZTNFAVIPLJD-CQSZACIVSA-N	310.375	0.788	0	40	DCAB	
O=C(NCCCN1CCOCC1)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O	4019402	FIWQFRKYOLVSGR-RFGFWPKPSA-N	308.378	0.348	0	40	DCAB	
O[C@@H]1CO[C@@H]2[C@@H](n3nnnc3Sc3ccccc3)CO[C@H]12	4259265	TWPQTWUKWDVMCF-IRCOFANPSA-N	306.347	0.524	0	40	DCAB	biogenic,in-vitro
O=C(NCCS(=O)(=O)N1CCc2ccccc21)[C@@H]1CCOC1	69656296	NWTUPOHIOIPRSP-CYBMUJFWSA-N	324.402	0.532	0	40	DCAB	
O=C(CN1CCS(=O)(=O)CC1)N1CCC[C@H]1c1ccccn1	55523657	CMXVIIXIFIDZCK-AWEZNQCLSA-N	323.418	0.476	0	40	DCAB	
Cc1csc(N2CCN(c3ccc4nnnn4n3)C[C@H]2C)n1	106839948	BZURWOJDZXRMTL-SNVBAGLBSA-N	316.394	0.999	0	40	DCAB	
CN(C)S(=O)(=O)N1CCN(C[C@H](O)c2ccccc2)CC1	27431660	STZUKZLHKAOOTN-AWEZNQCLSA-N	313.423	0.144	0	40	DCAB	
O=C(Cn1nnc(COc2ccccc2)n1)NC[C@H]1CCCO1	44873252	JOXIPBXZDJXXPZ-CYBMUJFWSA-N	317.349	0.547	0	40	DCAB	
CCNC(=O)NC(=O)CN1CCCC[C@@H]1C(=O)N1CCCC1	58264977	PMCQXQGCLAXVJM-GFCCVEGCSA-N	310.398	0.309	0	40	DCAB	
COC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OC)[C@H]1c1cccnc1	3903536	AIIYGGXNHFQOGB-VPWBDBDCSA-N	321.329	0.467	0	40	DCAB	
C[C@H]1CN(C(C)(C)CNc2ccc3nnnn3n2)C[C@@H](C)O1	14086328	WOVQAQSJUWZTSD-PHIMTYICSA-N	305.386	0.819	0	40	DCAB	
CC(C)(C)OC(=O)NCCNC(=O)[C@H]1CC(=O)N(C2CC2)C1	65575042	BCHVLPFILJITDN-JTQLQIEISA-N	311.382	0.638	0	40	DCAB	
CC[C@@H](CO)NC(=O)C(=O)Nc1sccc1C(=O)OC	72305049	VQTKOVWLBNJRMZ-ZETCQYMHSA-N	300.336	0.360	0	40	DCAB	
Cc1ccc(SCc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)nc1	95984530	HPWXYCQVMPFGHV-UHFFFAOYSA-N	317.374	0.956	0	40	DCAB	
NC(=O)[C@H]1CCN(C(=O)c2ccc(-c3ccccc3)[nH]c2=O)C1	75120280	GGJBYJWENBJWQY-LBPRGKRZSA-N	311.341	0.989	0	40	DCAB	
O=C(CCc1nc2ncccc2[nH]1)NCCCN1CCOCC1	79488067	XDADTMUHUPRESD-UHFFFAOYSA-N	317.393	0.729	0	40	DCAB	
O=C(NCCn1ccnc1)N1CCN(c2ccccn2)CC1	43311740	XOFRVMSXRAFSMR-UHFFFAOYSA-N	300.366	0.810	0	40	DCAB	
C[C@@H](O)CNC(=O)NCCN1CCN(c2ccc(F)cc2)CC1	47674662	IYQNGEFENOBKSA-CYBMUJFWSA-N	324.400	0.628	0	40	DCAB	
O=C(c1ccco1)N1CCCn2nnc(COCCO)c2C1	96256072	SEKPDWKUIWHWRZ-UHFFFAOYSA-N	306.322	0.426	0	40	DCAB	
CC(=O)N[C@H]1CCN(C(=O)CCCn2cccn2)CC[C@@H]1O	257244408	ILEFKTHGPSLPCG-KBPBESRZSA-N	308.382	0.151	0	40	DCAB	
CN(CC(=O)N1CCC(C(N)=O)CC1)c1ccc(Cl)cn1	53080513	UYOREJMLILUCMI-UHFFFAOYSA-N	310.785	0.895	0	40	DCAB	
Cc1cccc(N2C(=O)C[C@@H](SC[C@H](N)C(=O)O)C2=O)c1	19765540	HBIKEUQQQJEUEJ-WDEREUQCSA-N	308.359	0.772	0	40	DCAB	
COC(=O)[C@@H](C)NC(=O)c1cc(I)c[nH]1	163164572	KSMOPBFFJCCFRI-RXMQYKEDSA-N	322.102	0.911	0	40	DCAB	
Cc1cc(O[C@H]2CCN(C(=O)N3CCNC3=O)C2)cc(=O)o1	206967209	BOARLVITZGPOQX-JTQLQIEISA-N	307.306	0.547	0	40	DCAB	
Cc1noc(C)c1CCC(=O)N[C@H]1CCc2n[nH]c(=O)cc2C1	225785242	KVBFUEBFSRLPDE-LBPRGKRZSA-N	316.361	0.981	0	40	DCAB	
COCCc1nsc(N(C)C2CN(c3cnccn3)C2)n1	1888914096	DAOISOKSIXWBDI-UHFFFAOYSA-N	306.395	0.842	0	40	DCAB	
Cn1ccnc1S(=O)(=O)N1CCN(CC(F)(F)F)CC1	1193585679	RCGSCQHKKAGILV-UHFFFAOYSA-N	312.317	0.289	0	40	DCAB	
CC(=O)N1CCC(C2CCN([C@H]3CC(=O)NC3=O)CC2)CC1	15080463	FSFYQQLRTKAODQ-AWEZNQCLSA-N	307.394	0.372	0	40	DCAB	
CCOc1ccc([C@@H]2NC(=O)NC3=C2C(=O)N(CCO)C3)cc1	8878090	XNJHAUOXVMNALK-AWEZNQCLSA-N	317.345	0.528	0	40	DCAB	
COC(=O)[C@@H](NC(=O)c1cccc(-n2cnnn2)c1)C(C)C	20426779	VJKPHQZTWIUZBN-LBPRGKRZSA-N	303.322	0.590	0	40	DCAB	
C[C@@H](C1CC1)N(C)C(=O)CN(C)S(=O)(=O)c1cccnc1	40516203	CONQPHZHVMMTRA-NSHDSACASA-N	311.407	0.959	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CCCN(C(=O)COc2ccccc2)C1	29207503	LGYRDWHXSCYSSQ-GFCCVEGCSA-N	312.391	0.606	0	40	DCAB	
CCOc1ccc(-c2nnn(CC(=O)N3CCOCC3)n2)cc1	418526	ANTZRHBMXAVWNV-UHFFFAOYSA-N	317.349	0.598	0	40	DCAB	
CN(Cc1ccco1)C(=O)Cn1nnn(-c2ccccc2)c1=O	21738449	ZPCUWERXMCZBJM-UHFFFAOYSA-N	313.317	0.681	0	40	DCAB	
COC(=O)C[C@H]1C(=O)NCCN1Cc1cc(-c2ccco2)on1	21842393	FHUOASBZAFGKFH-NSHDSACASA-N	319.317	0.798	0	40	DCAB	
CC(C)CC(=O)N1CCC(NC(=O)N2CCNC(=O)[C@H]2C)CC1	106552043	DEKJOFANSCEJNW-GFCCVEGCSA-N	324.425	0.553	0	40	DCAB	
CS(=O)(=O)NC1CCN(c2nnnn2-c2ccccc2)CC1	10044494	JRWQZKBJTJLIDO-UHFFFAOYSA-N	322.394	0.180	0	40	DCAB	
Cn1cc(NC(=O)C2=NN(c3ccccc3)[C@H](C(N)=O)C2)cn1	44915763	BUXOMOOPMWGFDU-ZDUSSCGKSA-N	312.333	0.479	0	40	DCAB	
Cn1cccc1C(=O)OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1	3437369	QAHVTJBRULDPRC-UHFFFAOYSA-N	314.301	0.990	0	40	DCAB	
O=C(c1cccnc1)N1CCC(C(=O)N2CCOCC2)CC1	12922359	JOAFKAAUEMBALY-UHFFFAOYSA-N	303.362	0.793	0	40	DCAB	
CC[C@H](C)[C@@H](NS(C)(=O)=O)C(=O)/N=c1/sccn1C	69811447	UFFDOITUDDMWBK-QQDSHXOPSA-N	305.425	0.478	0	40	DCAB	
COc1cccc(CCNC(=O)CN2CCN(C)C[C@@H]2C)c1	89939057	JMHKURCGSWQRKI-AWEZNQCLSA-N	305.422	0.990	0	40	DCAB	
Cn1c(N2CCOCC2)nnc1S(=O)(=O)Cc1ccccc1	71913634	ZTUKUSMUGBOYGZ-UHFFFAOYSA-N	322.390	0.626	0	40	DCAB	
CC(=O)N1CSC[C@@H]1C(=O)N1CCC[C@H](n2ccnc2)C1	72254949	JOEVSTOFWPLYLG-QWHCGFSZSA-N	308.407	0.968	0	40	DCAB	
NS(=O)(=O)N(Cc1ccc(C(=O)NC2CC2)cc1)C1CC1	74054257	AHGZHXUZNQUPHY-UHFFFAOYSA-N	309.391	0.747	0	40	DCAB	
Cc1cncnc1N1CCN(c2ncnc3c2cnn3C)CC1	641274458	GYFLJEAJOWQXQU-UHFFFAOYSA-N	310.365	0.788	0	40	DCAB	
O=S(=O)(C1CC1)N1CC[C@@H]2[C@@H]1CCN2c1ncc(F)cn1	306133878	MYLVCAHMYDOTQK-NEPJUHHUSA-N	312.370	0.761	0	40	DCAB	
CC(C)[C@H](NC(N)=O)C(=O)N1CCC(Nc2cccnn2)CC1	75131346	WQZFCOAEZHNCDO-ZDUSSCGKSA-N	320.397	0.572	0	40	DCAB	
COC(=O)CN1C(=O)N/C(=C/c2ccc(OC)c(O)c2)C1=O	408549435	STNSDKCFMRBDRH-WEVVVXLNSA-N	306.274	0.467	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)Nc1cc(C(C)(C)C)no1	36708399	MBLSFZAAFSMOLA-UHFFFAOYSA-N	306.322	0.838	0	40	DCAB	
O=C(Nc1ccccc1)[C@@H](O)[C@H](O)C(=O)Nc1ccccc1	280744	RMACBBOFZDWABJ-KBPBESRZSA-N	300.314	0.986	0	40	DCAB	biogenic
O=C(Cc1ncccc1F)N[C@@H]1CCC(=O)N[C@H]1[C@H]1CCCO1	565457940	VCBSGDXTFWIZKT-AXAPSJFSSA-N	321.352	0.706	0	40	DCAB	
CN(C)CCCNC(=O)[C@@H]1OCC(=O)N(C)[C@@H]1c1ccccc1	72237963	SHCVSWMDYZFIFU-HZPDHXFCSA-N	319.405	0.653	0	40	DCAB	
CNS(=O)(=O)CCCN1CCOC[C@@H]1c1cccn1C	131635268	ZESIZSHBMOBYQD-CYBMUJFWSA-N	301.412	0.338	0	40	DCAB	
COc1ccc(C(=O)NCCc2nnc3n2CCCC3)nn1	329640863	ZNZHVHUBZUJAIF-UHFFFAOYSA-N	302.338	0.386	0	40	DCAB	
C[C@@H]1CN(C)C[C@H](C(=O)N2CCC(c3nnc(O)o3)CC2)O1	527550682	ADIXQGMEOCHVNX-MWLCHTKSSA-N	310.354	0.200	0	40	DCAB	
O=C(NC1CC1)[C@H]1C[C@@H]2CCN(CCN3CCCC3)C[C@@H]2O1	96066291	HLVXCPQMYJCQBP-IMJJTQAJSA-N	307.438	0.840	0	40	DCAB	
Cc1ccc([C@@H]2[C@H](C(=O)N3CCOCC3)OCC(=O)N2C)cc1	96181461	BQOHJENQHZENCE-HZPDHXFCSA-N	318.373	0.752	0	40	DCAB	
CC(=O)N1CC[C@]2(COCc3cnc(N4CCOCC4)nc32)C1	96244186	QFVFXWAAEOOOHJ-MRXNPFEDSA-N	318.377	0.333	0	40	DCAB	
CNC(=O)[C@H]1CN(C(=O)COc2ccccc2F)CCN1C	257269082	MOMFPQLHYAUAGC-GFCCVEGCSA-N	309.341	0.093	0	40	DCAB	
CC(=O)N1CCC(C(=O)N2CCOC[C@@H]2c2ccn[nH]2)CC1	257304277	SKWCKCXNBMICJV-CQSZACIVSA-N	306.366	0.568	0	40	DCAB	
CC(C)c1nccn1CCC(=O)N1C[C@@H]2NC(=O)CO[C@H]2C1	257249338	JHUGIJQDVYCKDF-RYUDHWBXSA-N	306.366	0.122	0	40	DCAB	
CO[C@@H]1CCC[C@@H](N(C)C(=O)CCn2ccccc2=O)[C@H]1O	257251147	JPPCCJAJAOGFRH-XJKCOSOUSA-N	308.378	0.625	0	40	DCAB	
CN(C)C(=O)c1cnn(CC2CCN([C@H]3COC[C@H]3O)CC2)c1	257267816	MIWZKQYULJKJBN-LSDHHAIUSA-N	322.409	0.057	0	40	DCAB	
Nc1nccnc1[C@@H]1CN(S(=O)(=O)c2cccnc2)CCO1	257210549	BVDCEHMOXWSQMZ-NSHDSACASA-N	321.362	0.216	0	40	DCAB	
Cc1cc(CN2CCO[C@@](C)(C(=O)N3CCOCC3)C2)no1	257242416	ICJMVJDDZBXGGS-OAHLLOKOSA-N	309.366	0.433	0	40	DCAB	
O=C(c1ccc2[nH]nnc2c1)N1CCO[C@H](c2cnccn2)C1	257320656	VXTYCUMACHRHJZ-AWEZNQCLSA-N	310.317	0.962	0	40	DCAB	
CS(=O)(=O)C1CCN(S(=O)(=O)c2cccnc2)CC1	96098218	PXGKNNXZXJJAIO-UHFFFAOYSA-N	304.393	0.279	0	40	DCAB	
Cc1nnc(NC[C@H]2CCCC[C@@H]2NS(C)(=O)=O)s1	578460533	QKEIYQIMTPRBSF-ZJUUUORDSA-N	304.441	1.366	0	40	DCAB	
COC[C@]1(CC(N)=O)CCCN1C(=O)CCn1nccc1C	585277583	NEKUTYAEVBJRLT-OAHLLOKOSA-N	308.382	0.465	0	40	DCAB	
O=C(NC1CC1)[C@@H]1CN(C(=O)Cc2ccccn2)[C@@H]2CCO[C@H]12	585109472	RWCRLEASYJIACZ-IIAWOOMASA-N	315.373	0.519	0	40	DCAB	
CC(C)C[C@@H](NS(C)(=O)=O)C(=O)N1C[C@H](C)O[C@H](C)C1	44715573	UNCHCBJAXKFYNN-GRYCIOLGSA-N	306.428	0.586	0	40	DCAB	
CCOC(=O)CN(CC(=O)NC(N)=O)Cc1ccc(C)cc1	58434655	INAGLHAZMNYHPF-UHFFFAOYSA-N	307.350	0.555	0	40	DCAB	
Cc1nccn1[C@@H]1[C@@H](O)[C@H](NCc2ccccn2)[C@H]2CO[C@@H]1O2	952844683	GEBCZMLZWIHHKR-DGXTUMSLSA-N	316.361	0.402	0	40	DCAB	biogenic,in-vitro
CO[C@H]1O[C@@H]2COc3ccccc3O[C@@H]2[C@@H](NC#N)[C@@H]1OC	5181777	UVUYLHDTRJMIOD-MRLBHPIUSA-N	306.318	0.652	0	40	DCAB	
COC(=O)[C@H](C)OC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O	14186234	VNMNYQSBJZSUAO-IUCAKERBSA-N	305.286	0.776	0	40	DCAB	
O=C(O)c1ccc(-n2nnnc2S[C@@H]2CCOC2=O)cc1	19853498	FHJUKSIKTMVVTD-SECBINFHSA-N	306.303	0.768	0	40	DCAB	
O=C(Cn1ccc2ccc(F)cc21)NC[C@@H]1COC[C@@H](O)[C@H]1O	643585205	SPEANRYIIWLSPE-XFJVYGCCSA-N	322.336	0.265	0	40	DCAB	
CN([C@H]1CCN(c2ncncc2F)C1)S(=O)(=O)C1CC1	1888844227	FDLWRUUDGYXOQS-VIFPVBQESA-N	300.359	0.618	0	40	DCAB	
CC(=O)N1CCN(C(=O)c2cccnc2N2CCCC2)CC1	40480539	DAHBPTKFMFKRGL-UHFFFAOYSA-N	302.378	0.986	0	40	DCAB	
CS(=O)(=O)N1CCCN(Cc2nnsc2Cl)CC1	24924790	DIQOIISVMXUMFI-UHFFFAOYSA-N	310.832	0.659	0	40	DCAB	
COCCN[C@H]1CSC2(C1)CN(C(=O)c1cn(C)cn1)C2	2056224470	RIZXXUATICGOQF-LLVKDONJSA-N	310.423	0.356	0	40	DCAB	
O=C(NC1CCC1)[C@H]1CN(C(=O)C2(F)CC2)Cc2ncnn2C1	1614928227	AOYYXOCYOZRQDI-JTQLQIEISA-N	321.356	0.407	0	40	DCAB	
Cc1nc(NCCNC(=O)c2ncccn2)cc(-n2cccn2)n1	56906756	WANUHJQSTBMYGK-UHFFFAOYSA-N	324.348	0.603	0	40	DCAB	
Cc1cccc2c(=O)n(CCC(=O)N3CCNC(=O)C3)cnc12	40480637	BTGNIFWZANCDGY-UHFFFAOYSA-N	314.345	0.053	0	40	DCAB	
C[C@@H](Cn1cccn1)NC(=O)C1CCN(S(C)(=O)=O)CC1	31398880	KJFBTJQKGLIWCE-NSHDSACASA-N	314.411	0.059	0	40	DCAB	
Cc1c(C(=O)N[C@H]2CCS(=O)(=O)C2)cnn1-c1ccccn1	40508591	MXBLRARWCWXKQI-NSHDSACASA-N	320.374	0.493	0	40	DCAB	
CC(C)N1C(=O)[C@@H](NC(=O)C(=O)NC[C@H](C)O)c2ccccc21	101664326	DQUXKQSVUJUGDS-GWCFXTLKSA-N	319.361	0.096	0	40	DCAB	
CC(C)[C@H](C(=O)N1CCN(C[C@H](C)O)CC1)N1CCCC1=O	69739678	WUORKBWFGHSGEO-DZGCQCFKSA-N	311.426	0.158	0	40	DCAB	
Cc1csc(NC(=O)CN2CCO[C@H](Cn3cccn3)C2)n1	69392560	MTXPCSUPIJUDSX-LBPRGKRZSA-N	321.406	0.988	0	40	DCAB	
Cc1csc(NC(=O)CN2CCC(N3CCNC3=O)CC2)n1	53284913	OPFFMMFJRLCNJG-UHFFFAOYSA-N	323.422	0.880	0	40	DCAB	
Nc1nc(N)nc(COC(=O)C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)n1	104006374	RSWFBTUXMQGKHJ-ZHPKYIQNSA-N	319.365	0.411	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)cc1C(N)=O	991134	FEHKHSJOXCVTHS-PHIMTYICSA-N	312.391	0.892	0	40	DCAB	
COc1cc(N2CCC[C@@H](c3cc(=O)[nH]cn3)C2)nc(OC)n1	23478327	OMLUTUZJCAKUTH-SNVBAGLBSA-N	317.349	0.961	0	40	DCAB	
O=C(NCCNc1ncccn1)NC[C@@H](O)c1ccccc1	43049697	CVIIBNDDYRRNQW-CYBMUJFWSA-N	301.350	0.921	0	40	DCAB	
CCn1cnnc1CNS(=O)(=O)c1ccc2c(c1)OCCO2	56066622	KVRGTHCADCORQO-UHFFFAOYSA-N	324.362	0.548	0	40	DCAB	
C[C@H]1CN(CC(=O)Nc2ccc(S(C)(=O)=O)cc2)CCO1	24032347	LAZSLQOMJISLSD-NSHDSACASA-N	312.391	0.749	0	40	DCAB	
CCN(CC)CCNC(=O)[C@H]1CCCCN1S(C)(=O)=O	44868917	ZGGCOJBVHXXZIR-GFCCVEGCSA-N	305.444	0.259	0	40	DCAB	
C[C@@]1(C(=O)N[C@H]2CCS(=O)(=O)C2)Oc2ccccc2N=C1O	36358863	IJNKAUBCJRJPMD-XPTSAGLGSA-N	324.358	0.729	0	40	DCAB	
O=C(O)CCNC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O	2332425	GBZORYXUEJLYKC-UHFFFAOYSA-N	319.317	0.061	0	40	DCAB	
Cc1ccc(OCC(=O)N2CC[C@H](NS(C)(=O)=O)C2)cc1	116835469	LZQLCDHXKSNWKH-LBPRGKRZSA-N	312.391	0.524	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NC1CCCCCCC1	13582028	ZCPIUFCEFAEMDF-UHFFFAOYSA-N	315.395	0.763	0	40	DCAB	
COC(=O)CN(C)C(=O)CCN1CCN(c2ccccc2)CC1	69660678	AMHQVEDTFBWEFD-UHFFFAOYSA-N	319.405	0.830	0	40	DCAB	
C[C@@H]1CN(c2cc(N3CCC[C@@H]3C(N)=O)ncn2)C[C@@H](C)O1	69632102	NZGBWCATMWNPEU-IJLUTSLNSA-N	305.382	0.544	0	40	DCAB	
Cc1cc(C)n2nc(C(=O)N[C@H]3CCc4nccn4C3)nc2n1	65463169	DDOBGYVCVRVSMU-NSHDSACASA-N	311.349	0.682	0	40	DCAB	
CN(Cc1ccccc1)S(=O)(=O)N1CCS(=O)(=O)CC1	65476503	CVUGRCJBZIYJEK-UHFFFAOYSA-N	318.420	0.094	0	40	DCAB	
C[C@H](NC(=O)c1ccccc1Cl)C(=O)NCC(=O)NC1CC1	6989979	HZXCEUJQHKSVMN-VIFPVBQESA-N	323.780	0.853	0	40	DCAB	
CCc1nc(C)c(C(=O)N[C@@H](C)c2nnc3n2CCNCC3)o1	67847609	NXMROPWEOPGLAA-JTQLQIEISA-N	318.381	0.774	0	40	DCAB	
COC(=O)[C@@H](C)NC(=O)Cn1nc(-c2cccs2)ccc1=O	71328833	XHZKJGQLXUBBIN-SECBINFHSA-N	321.358	0.650	0	40	DCAB	
CC(C)[C@@H](NC(=O)Cn1nc2c(cc1=O)CCCC2)C(=O)O	71328824	KMDBBNZERDRWSW-CQSZACIVSA-N	307.350	0.348	0	40	DCAB	
CC(C)n1cnc(S(=O)(=O)N[C@H]2CCCn3ncnc32)c1	97021213	ACOCCVGIDNSSES-JTQLQIEISA-N	310.383	0.869	0	40	DCAB	
C[C@H](NC(=O)NCCC(N)=O)c1ccc(-n2cncn2)cc1	71923483	RATOBJSZXMNGPG-JTQLQIEISA-N	302.338	0.503	0	40	DCAB	
O=C(c1cn2cccnc2n1)N1CCN([C@H]2CCC[C@@H]2O)CC1	84614948	XJCVYLMUNAIRIB-KBPBESRZSA-N	315.377	0.401	0	40	DCAB	
CC(=O)COC(=O)[C@@H]1C[C@H](O)CN1C(=O)COc1ccccc1	75145627	WUDOCHJACHQKPS-JSGCOSHPSA-N	321.329	0.159	0	40	DCAB	
CCOC[C@H]1CCS(=O)(=O)C12CN(C(=O)CSC)C2	306140067	UINJNKNGDZGGMX-SNVBAGLBSA-N	307.437	0.402	0	40	DCAB	
O=C([C@H]1CC(=O)N(C2CC2)C1)N1CCN(Cc2ccco2)CC1	41843172	OIVQHALBOVYDTE-ZDUSSCGKSA-N	317.389	0.935	0	40	DCAB	
COc1ccc(S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	34424619	DETPSUHECVIOBF-JTQLQIEISA-N	317.319	0.292	0	40	DCAB	
O=C(Cn1nc(-c2ccco2)ccc1=O)Nc1nncs1	71284307	NBUOCQXPWFRLOW-UHFFFAOYSA-N	303.303	0.994	0	40	DCAB	
CS(=O)(=O)NCCn1nc(C2CC2)n(-c2ccccc2)c1=O	75165405	FIYSSQSAFILSLJ-UHFFFAOYSA-N	322.390	0.461	0	40	DCAB	
CN1CCN(C(=O)CC2CCN(Cc3cnnn3C)CC2)CC1	93142227	JIFQLWJWKJSVNE-UHFFFAOYSA-N	320.441	0.191	0	40	DCAB	
C[C@H](Cn1ccnc1)NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1	42536250	ASXWVLPQBPUIDP-VXGBXAGGSA-N	314.411	0.059	0	40	DCAB	
CCOCC(=O)N1Cc2ccnn2[C@H](C(=O)NC2CCCC2)C1	575403173	FDGYFUYVSKAOFI-AWEZNQCLSA-N	320.393	0.862	0	40	DCAB	
O=S1(=O)C[C@@H]2NC(=S)N(Cc3nc4ccccc4[nH]3)[C@H]2C1	575420471	BXRPEHRXTDPMEB-QWRGUYRKSA-N	322.415	0.419	0	40	DCAB	
COC(=O)[C@@H]1CCS(=O)(=O)C12CN(C(=O)OC(C)(C)C)C2	95627031	SGURKCGAVXZZLF-VIFPVBQESA-N	319.379	0.584	0	40	DCAB	in-vitro
CC[C@H](CO)NC(=O)c1ccc(C(=O)N[C@H](CC)CO)cc1	16611349	VBIHKWKAIQFYOR-ZIAGYGMSSA-N	308.378	0.688	0	40	DCAB	
C[C@H](CC(=O)N1CC(C(=O)N2CCN(C)CC2)C1)n1cccn1	19748713	ZTFPJNPNZJCONS-CYBMUJFWSA-N	319.409	0.067	0	40	DCAB	
O=C(NCCn1nc(C2CC2)ccc1=O)NC1CCOCC1	575608089	LSGPFMUNUPMBFQ-UHFFFAOYSA-N	306.366	0.599	0	40	DCAB	
COC[C@H]1CN(C)C[C@@]12CCN(C(=O)c1cc(OC)no1)C2	1565542600	QLLRUXRQASQGIS-IAQYHMDHSA-N	309.366	0.724	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=O)Cc2noc3ccccc23)CC1	38488763	KSMFMMCROXLNNN-UHFFFAOYSA-N	323.374	0.474	0	40	DCAB	
CN(CCCNC(=O)c1ccc2c(c1)OCO2)S(C)(=O)=O	40515432	VVBNLSSGOOKIDT-UHFFFAOYSA-N	314.363	0.427	0	40	DCAB	
C[C@H]1O[C@@H](Nc2ccc(Br)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	3897432	BOGJQGFKEAPGGK-OVBJLEGISA-N	318.167	0.689	0	40	DCAB	
NC(=O)[C@H]1CCCN(C(=O)COCCOc2ccccc2)C1	69349603	AJPKIDOIKFSXDE-ZDUSSCGKSA-N	306.362	0.806	0	40	DCAB	
CCN(CCO)CCOc1ccc(S(=O)(=O)N(C)C)cc1	24672475	ALMSBRPXOCTGPW-UHFFFAOYSA-N	316.423	0.630	0	40	DCAB	
O=C1CN(C(=O)CN2CCC[C@H]2Cc2ccccc2)CCN1	25359671	XPTPXLLHQQSTAF-HNNXBMFYSA-N	301.390	0.652	0	40	DCAB	
Cn1nccc1CN1CCC2(CC1)CC(NS(C)(=O)=O)C2	108525780	OWALLSVHUAWRPN-UHFFFAOYSA-N	312.439	0.714	0	40	DCAB	
CNC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1	44890900	PWMXDJCBAFUPAG-UHFFFAOYSA-N	317.798	0.986	0	40	DCAB	
CC(C)(C)C(=O)N1CCC(NC(=O)c2nccnc2N)CC1	36391082	OIKNOXNAXLLXEJ-UHFFFAOYSA-N	305.382	0.826	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H]1C(=O)NCCN1CCCCCC1	48236242	GHIYVXWOIDTGMW-CYBMUJFWSA-N	317.455	0.403	0	40	DCAB	
O=c1cc(CN2CCN(c3ncccn3)CC2)nc2ccccn12	69421107	IEOIBXXWQJVTRU-UHFFFAOYSA-N	322.372	0.807	0	40	DCAB	
COC(=O)C1=NN[C@H]2C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@@H]12	4812578	VMYXSAJOWAPRHM-GHMZBOCLSA-N	301.302	0.294	0	40	DCAB	
CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1c(C)noc1C	7216606	XJOMVTXZXHXNKT-SNVBAGLBSA-N	322.408	0.489	0	40	DCAB	
CCn1cc(S(=O)(=O)N2CCO[C@H](CC(=O)O)C2)nc1C	91293971	SMWFAGHPUCEQLE-SNVBAGLBSA-N	317.367	0.076	0	40	DCAB	
CC[C@H](C)OC(=O)C1=C(C)N[C@]2(O)c3ccccc3C(=O)[C@@]12O	19799476	PVEWOSJNEVBRKX-QUEBZJCTSA-N	317.341	0.978	0	40	DCAB	
COC(=O)[C@H]1CCCC[C@@]1(C)NCCCNS(C)(=O)=O	89919302	ILNYIEBUZQTOQJ-DGCLKSJQSA-N	306.428	0.637	0	40	DCAB	
O=C(CN1C(=O)CNC1=O)N1CCN(CC2CCCCC2)CC1	71832904	RZLCGVGOMBQQRV-UHFFFAOYSA-N	322.409	0.263	0	40	DCAB	
CN(CC(N)=O)CC(=O)NCc1ccc(F)cc1C(F)(F)F	71822578	RFBORHLTDKGXJK-UHFFFAOYSA-N	321.274	0.878	0	40	DCAB	
C[C@@H]1CN(C(=O)c2ccc(CS(C)(=O)=O)o2)C[C@@H]1N(C)C	76051569	CKVKLNVMZDNPPO-PWSUYJOCSA-N	314.407	0.846	0	40	DCAB	
O=c1[nH]c2nc(-n3ccnc3)ncc2c(=O)n1Cc1ccccc1	72207585	GNOXAOAUOKZUJR-UHFFFAOYSA-N	320.312	0.714	0	40	DCAB	
O=C(Nc1ccc(-n2ccnn2)cc1)N[C@H]1CCc2ncnn2C1	97104066	VMGYCWVKNOYXQK-LBPRGKRZSA-N	324.348	0.995	0	40	DCAB	
COC(=O)c1ccc(NC(=O)CNC(=O)c2cnccn2)cc1	72402719	RVIVJRNZCUOKOY-UHFFFAOYSA-N	314.301	0.632	0	40	DCAB	
CNS(=O)(=O)[C@H]1CCCN(C(=O)CC2(O)CCCCC2)C1	73664620	RZINZCOAWGQIBN-LBPRGKRZSA-N	318.439	0.612	0	40	DCAB	
Cn1ccnc1Cn1nnc2c(cnn2-c2ccccc2)c1=O	89761474	CYHLVPUFHUITOP-UHFFFAOYSA-N	307.317	0.759	0	40	DCAB	
COC(=O)Cn1c(=O)nc2n1C(=O)N(c1ccc(OC)cc1)C2	32089060	GTTMGYVVRAMPLA-UHFFFAOYSA-N	318.289	0.215	0	40	DCAB	
O=C(c1cncnc1)N1CCC[C@H](c2cc(CCO)[nH]n2)C1	72364072	VUIQCAMQMJVLMU-NSHDSACASA-N	301.350	0.754	0	40	DCAB	
CCCCOC(=O)C1=C(C)N[C@]2(O)c3ccccc3C(=O)[C@@]12O	13739322	MIQWYWWCDGGBGC-IRXDYDNUSA-N	317.341	0.980	0	40	DCAB	biogenic
CN(C)CCN1CCO[C@@H]2CCN(C(=O)c3ccc[nH]3)CC[C@@H]21	96249270	GHWSSYHBBSJLMA-JKSUJKDBSA-N	320.437	0.882	0	40	DCAB	
CCS(=O)(=O)N1C[C@H]2OC[C@@H](Cc3nc(C)no3)[C@H]2C1	96215655	NVJNXBHJZLXSAP-GMTAPVOTSA-N	301.368	0.217	0	40	DCAB	
CC(C)[C@H]1OCC[C@@H]1c1nc(CS(=O)(=O)N(C)C)no1	332403997	LDTHAXSGSDIDBM-GXSJLCMTSA-N	303.384	0.990	0	40	DCAB	
CS(=O)(=O)NC[C@H]1CC12CCN(c1nncs1)CC2	96238311	VBOMLYVRQIHNCP-SECBINFHSA-N	302.425	0.694	0	40	DCAB	
CCCS(=O)(=O)N1C[C@H]2O[C@H](C[C@@H]2C(=O)NC(C)C)C1	96252908	GQODOFDAGKETFF-GRYCIOLGSA-N	304.412	0.340	0	40	DCAB	
CCS(=O)(=O)N1C[C@@H]2CCN(c3cncnc3)C(=O)[C@H]2C1	253493472	UETPRERGIBCUPW-JQWIXIFHSA-N	310.379	0.111	0	40	DCAB	
CCn1cc(C(=O)N2CC[C@](O)(CN3CCCC3)C2)c(C)n1	257295226	QXNAHXMAIRXNRW-INIZCTEOSA-N	306.410	0.884	0	40	DCAB	
O=C(O)c1ccc(O[C@@H]2CN(Cc3cnccn3)C[C@H]2O)cc1	257271913	NAIJGPMFDOSVTH-HUUCEWRRSA-N	315.329	0.799	0	40	DCAB	
COC[C@@H]1CC2(CCN(C(=O)c3ccnn3C)CC2)CN1C	585103532	IMEGPEIPGVSMAB-ZDUSSCGKSA-N	306.410	0.993	0	40	DCAB	
Cn1ccc(C(=O)NCc2cccc(Cn3cncn3)c2)cc1=O	49363065	FVINXOLCPIGHMS-UHFFFAOYSA-N	323.356	0.955	0	40	DCAB	
O=C(Cc1csc(NC(=O)c2ccc(=O)[nH]c2)n1)NC1CC1	12440077	ARZBBTAMIGUHIX-UHFFFAOYSA-N	318.358	0.905	0	40	DCAB	
COc1ccc(S(=O)(=O)NCCNC(C)=O)cc1OC	16085165	OCTBWWWYXXSRKG-UHFFFAOYSA-N	302.352	0.118	0	40	DCAB	
O=C([C@@H]1CN(C(=O)C2(F)CC2)C[C@H]2OCC[C@H]21)N1CCCC1	1565544600	MSLDZQNRSCOCMB-YNEHKIRRSA-N	310.369	0.974	0	40	DCAB	
Cc1nnc(SCC(=O)Nc2ccccc2F)n(N)c1=O	4337912	SSTNLNDJINSDPZ-UHFFFAOYSA-N	309.326	0.530	0	40	DCAB	
CCCC[C@@H](NC(=O)CSc1nc(N)cc(=O)[nH]1)C(C)=O	15083524	POIOGPLTAVFLAX-SECBINFHSA-N	312.395	0.708	0	40	DCAB	
CSc1nsc(SCC(=O)Nc2nonc2N)n1	15240385	GKTUMRRZPNYDHR-UHFFFAOYSA-N	304.382	0.956	0	40	DCAB	
CC(=O)N1C[C@@H](C(=O)NCc2cccnc2)C[C@H]2OCC[C@H]21	2055746417	AFKMVSJKKUHGQV-RRFJBIMHSA-N	303.362	0.724	0	40	DCAB	
Cn1nc(C(=O)NCc2cn(-c3cccs3)nn2)ccc1=O	575617178	QGXRUIHSURGYHE-UHFFFAOYSA-N	316.346	0.353	0	40	DCAB	
C[C@@H](O)CN1CC2=C(C1=O)[C@@H](c1ccc(O)cc1)NC(=O)N2	8878078	FUHWWPOKRWUWRI-AMIZOPFISA-N	303.318	0.223	0	40	DCAB	
NC(=O)CCN1CCN(c2ccc(Br)cn2)CC1	40513780	YCIKKEFICRCDOB-UHFFFAOYSA-N	313.199	0.842	0	40	DCAB	
CCOC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	339388	SEQBOUSUBTZRBQ-UHFFFAOYSA-N	318.333	0.760	0	40	DCAB	
CCNC(=O)NC(=O)CSc1nc2nc(C)cc(C)n2n1	3393088	JRRWUACNWRASSQ-UHFFFAOYSA-N	308.367	0.679	0	40	DCAB	
CSCC[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O	2641073	AERAMFZBFSAFDP-VIFPVBQESA-N	314.388	0.931	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCc2ccccc2C1	32870348	LUSNVEKEHLZWPL-UHFFFAOYSA-N	313.357	0.889	0	40	DCAB	
O=C(NCCNC(=O)N1CCC[C@@H](O)C1)c1ccccc1F	52562718	VIZGBFILRAVFHT-LLVKDONJSA-N	309.341	0.722	0	40	DCAB	
COc1ccc(N2C(=O)C[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	32912478	VATWDXNNZQSYIC-SKDRFNHKSA-N	311.359	0.854	0	40	DCAB	
CS(=O)(=O)NC1CC2(CCN(C(=O)c3ccncn3)CC2)C1	108526829	PVJXXTJMPFBIIX-UHFFFAOYSA-N	324.406	0.411	0	40	DCAB	
CS(=O)(=O)N[C@@H]1COC[C@@H]2CN(Cc3ccsc3)C[C@@H]21	107203755	QWRGWXMETOEIDX-RWMBFGLXSA-N	316.448	0.744	0	40	DCAB	
O=C1NC[C@H](C(=O)NC[C@H]2CCCN(Cc3ccccc3)C2)N1	107580503	XEMVDFRYCLXKJJ-HUUCEWRRSA-N	316.405	0.696	0	40	DCAB	
O=C(NC[C@@]1(N2CCOCC2)CCSC1)Nc1cn[nH]c1	44971499	HJFSRRVTAVFUOH-ZDUSSCGKSA-N	311.411	0.739	0	40	DCAB	
O=C(O)C[C@H](C(=O)OCCOc1ccccc1)N1CCOCC1	2245319	NUXGOEHWNHKBDV-CQSZACIVSA-N	323.345	0.784	0	40	DCAB	
COCCNC(=O)[C@@H]1CC(=O)N(c2cc(OC)ccc2OC)C1	8267058	UQASLCIYUYBBRO-LLVKDONJSA-N	322.361	0.819	0	40	DCAB	
CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)NC(=O)NC)C1=O	4305833	ZYHXALLXPWRJIP-HNNXBMFYSA-N	318.333	0.299	0	40	DCAB	
CN(C)c1ncnc2c1CN(C[C@@H](O)Cn1cccn1)CC2	65453746	RKZDKUIWAPXBIW-GFCCVEGCSA-N	302.382	0.158	0	40	DCAB	
Cn1nc(C(=O)N2CCC(C(N)=O)CC2)c2ccccc2c1=O	6560599	MTWCNUIJYJLCCK-UHFFFAOYSA-N	314.345	0.271	0	40	DCAB	
O=C1CCCN1CCC(=O)N1CCN([C@@H]2CCC[C@H]2O)CC1	78789254	WEFYPMTXTBGCNQ-ZIAGYGMSSA-N	309.410	0.057	0	40	DCAB	
Cc1nc2ccc(F)cc2c(=O)n1CC(=O)N=c1[nH]cc[nH]1	96116795	MBEZHTRJMLBPFH-UHFFFAOYSA-N	301.281	0.628	0	40	DCAB	
COc1ccnc(N2CCN(Cc3nccn3C)[C@@H](C)C2)n1	72276322	XLTOIYUIIYQDKP-LBPRGKRZSA-N	302.382	0.929	0	40	DCAB	
CC1CCN(C[C@@H](O)CN2CCO[C@H](Cn3cncn3)C2)CC1	71877039	BRJWQOTUAZYODE-CVEARBPZSA-N	323.441	0.072	0	40	DCAB	
Cc1ccc(C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)o1	71924499	YVFOTWSYLKRWMH-GFCCVEGCSA-N	312.391	0.533	0	40	DCAB	
O=C(Cn1ccc2c(cnc3ccnn32)c1=O)NCc1ccco1	79501167	QFSXGELNKWFNKP-UHFFFAOYSA-N	323.312	0.954	0	40	DCAB	
Cc1cc(C(=O)NN2CC(=O)N(C)C2=O)nn1-c1ccccc1	95456620	JYMUVSZAUZIWNO-UHFFFAOYSA-N	313.317	0.720	0	40	DCAB	
C[C@@H](COc1ccc(F)cc1)NC(=O)CC[C@H]1NC(=O)NC1=O	97915167	WDDQZGAZRPGRMP-JOYOIKCWSA-N	323.324	0.697	0	40	DCAB	
Cn1nc2n(c1=O)CCN(c1nc(C3CC3)nc3c1CCC3)C2	95980579	BUAKFZOTUFKHAG-UHFFFAOYSA-N	312.377	0.758	0	40	DCAB	
O=c1c(NS(=O)(=O)c2cnc[nH]2)cccn1CC(F)(F)F	89103118	FIJHYDHIBWCPPB-UHFFFAOYSA-N	322.268	0.935	0	40	DCAB	
CCOC(=O)CCCS(=O)(=O)N[C@@H](CC(=O)OC)C1CC1	75109594	PPEGPQHPGHZVLZ-NSHDSACASA-N	321.395	0.591	0	40	DCAB	
C[C@H](O)CNC(=O)C(=O)Nc1ccccc1C(=O)NC1CC1	408708239	HSYDZAPUVVWNOR-VIFPVBQESA-N	305.334	0.014	0	40	DCAB	
O=C(NCCn1ccnc1)c1cccnc1N1CCOCC1	41980021	HFSTYCWBUCDWIN-UHFFFAOYSA-N	301.350	0.545	0	40	DCAB	
Cc1occc(=O)c1OCc1noc(C(=O)NCCCO)n1	32106084	GPXJGBKAKCVEFB-UHFFFAOYSA-N	309.278	0.022	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CC[C@H](Oc3cccnn3)C2)c1	225420051	HBHKBCIPDCISGP-JTQLQIEISA-N	309.351	0.052	0	40	DCAB	
CCS(=O)(=O)N1CCn2c(Cn3cccn3)cnc2[C@@H]1C	96062076	QYCJSAOABGPXPS-NSHDSACASA-N	309.395	0.854	0	40	DCAB	
CCS(=O)(=O)N1C[C@@H]2COC[C@]2(COc2cccnc2)C1	96108850	MWOOESWYFXZDFC-OCCSQVGLSA-N	312.391	0.759	0	40	DCAB	
O=C(CCO)N1CCC[C@]2(C[C@@H](Nc3ncc(F)cn3)CO2)C1	96223737	IBKACNAVSBORMB-DOMZBBRYSA-N	324.356	0.560	0	40	DCAB	
NC(=O)[C@@H]1CCCC[C@@H]1N[C@@H]1CCN(CC(F)(F)F)C1=O	97103577	CWCULIKULCJJDQ-KXUCPTDWSA-N	307.316	0.783	0	40	DCAB	
Cn1nnnc1COc1ccc(CC(=O)Nc2ccon2)cc1	96101413	VZPFEIVJKGOSDW-UHFFFAOYSA-N	314.305	0.958	0	40	DCAB	
COCCNC(=O)[C@H]1CC[C@@H]2[C@@H](CCN2c2ncc(F)cn2)O1	96187239	YATMOHXARKXSEP-JHJVBQTASA-N	324.356	0.505	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CN(Cc2ccccn2)[C@@H]2CCCO[C@H]12	96185874	PNPADLMMQCXUDV-MGPQQGTHSA-N	311.407	0.363	0	40	DCAB	
CC(=O)N1CCN(C(=O)CCOc2ccccc2)C[C@@H]1C(N)=O	257222436	DTHDRKASBXLALD-CQSZACIVSA-N	319.361	0.000	0	40	DCAB	
Cc1c[nH]c([C@@H]2COCCN2C(=O)C(C)(C)n2cncn2)n1	257263532	LQJGIFHHEQSYPX-NSHDSACASA-N	304.354	0.645	0	40	DCAB	
CN(C)c1cccc(NC(=O)CCC(=O)N2CCC(O)CC2)n1	273139267	TYARNXWASQNDRP-UHFFFAOYSA-N	320.393	0.850	0	40	DCAB	
COC(=O)[C@@H](C)[C@H](C)S(=O)(=O)NC(=O)c1occc1C	390835265	IFUXOFCXTGLFFK-IUCAKERBSA-N	303.336	0.845	0	40	DCAB	
CN(C)N(Cc1cccc(F)c1)[C@@H]1CS(=O)(=O)C[C@@H]1O	575420127	GDKJKJBYKPGWPA-OLZOCXBDSA-N	302.371	0.262	0	40	DCAB	
CN(C)c1ccc(S(=O)(=O)N2CCn3nncc3C2)cc1	515500010	SFSLDCFLRRJABJ-UHFFFAOYSA-N	307.379	0.549	0	40	DCAB	
Cn1cc(S(=O)(=O)N2CC[C@H](n3cc(C4CC4)nn3)C2)cn1	390826295	HJUHXWMSOMTHIS-NSHDSACASA-N	322.394	0.525	0	40	DCAB	
Cc1cc(N2CCC(N3CCC[C@@H]3CO)CC2)n2ncnc2n1	1776001730	IMMLYCZOZXZVLJ-CQSZACIVSA-N	316.409	0.858	0	40	DCAB	
O=C(c1csnn1)N1C[C@H]2CCN(c3cnccn3)C[C@@H]2C1	1565554890	JKTANULNLBCSMH-GHMZBOCLSA-N	316.390	0.927	0	40	DCAB	
O=C(CN1C(=O)CCC1=O)NC[C@@H]1COC2(CCCCC2)O1	38936613	BOSOGOWZSNMTHA-LLVKDONJSA-N	310.350	0.327	0	40	DCAB	
Cc1c(Cl)c(C(=O)NCCNC(=S)NC2CC2)nn1C	2745772	USHQBPQDXJQTKY-UHFFFAOYSA-N	315.830	0.738	0	40	DCAB	
CCCNC(=O)CNC(=O)Cc1ccc(OC)c(OC)c1OC	7965515	SLLWYBCFFLSVSP-UHFFFAOYSA-N	324.377	0.897	0	40	DCAB	
CONC(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O	25823851	FZXPHCDVZRQVNP-OAHLLOKOSA-N	303.318	0.448	0	40	DCAB	
CCC(=O)N1CCN(c2ccccc2S(=O)(=O)NC)CC1	57735333	OMHOHYJYDGHOHD-UHFFFAOYSA-N	311.407	0.653	0	40	DCAB	
C[C@H]1CO[C@H](C)CN1C(=O)Cn1nnn(-c2cccs2)c1=O	45525252	OIKGQVBBEHXMTR-VHSXEESVSA-N	323.378	0.126	0	40	DCAB	
CC[C@@H](O)CN1CCN(C(=O)c2cccnc2N(C)C)CC1	70004057	FDBLIPRSUBNPAI-CYBMUJFWSA-N	306.410	0.676	0	40	DCAB	
CCOCCN1CCN([C@@H](C)C(=O)NCc2ccco2)CC1	70021787	JOBARWMHTXCYSR-AWEZNQCLSA-N	309.410	0.938	0	40	DCAB	
CC(C)(O)CN1CCN(C(=O)Cc2cn3ccccc3n2)CC1	69928581	JCQJBYNBTVCIQZ-UHFFFAOYSA-N	316.405	0.792	0	40	DCAB	
CC(C)[C@H](NC(N)=O)C(=O)NCc1ccnc(-n2cccn2)c1	65428728	DOIZGJRWKWXRLX-ZDUSSCGKSA-N	316.365	0.576	0	40	DCAB	
C[C@H](c1nc(N)nc(N(C)C)n1)N1CCC(C(=O)N(C)C)CC1	65415448	PSDPHGLXSAWWPK-SNVBAGLBSA-N	321.429	0.381	0	40	DCAB	
CC(C)c1cc(C(=O)NCCN2CCCS2(=O)=O)n[nH]1	65493803	LCHFLPNSPYRQCJ-UHFFFAOYSA-N	300.384	0.298	0	40	DCAB	
Cc1cc(NC(=O)CN2CCC[C@H](Cn3cncn3)C2)n(C)n1	69777733	GDPFGWXFVZDKRA-ZDUSSCGKSA-N	317.397	0.671	0	40	DCAB	
COCCOc1ccc([C@H]2CC(=O)N=C3N=CNN32)cc1OC	409379140	UTSCQAPIQSGWOF-LLVKDONJSA-N	318.333	0.896	0	40	DCAB	
C[C@H](NC(=O)CN1CCCS(=O)(=O)CC1)c1ccccc1	71893660	VPTIEMBRLHCGJO-ZDUSSCGKSA-N	310.419	0.984	0	40	DCAB	
CN(C)S(=O)(=O)CC(=O)N[C@@H]1C[C@@H]1c1cccc(F)c1	97107263	PEGCCPMKIGEPGM-VXGBXAGGSA-N	300.355	0.689	0	40	DCAB	
CCOc1ncnc2c1CN(Cc1nnnn1C1CC1)CC2	97202020	PKGHDCJSCGTJAK-UHFFFAOYSA-N	301.354	0.755	0	40	DCAB	
COc1ccc(O[C@H](C)C(=O)N2CCN3C(=O)NC[C@@H]3C2)cc1	75106076	YINZTGNGXRKTJG-VXGBXAGGSA-N	319.361	0.699	0	40	DCAB	
Cc1nn(CN2CCO[C@@H](C(N)=O)C2)c(C)c1Br	68617452	ALYVRDWELUYJRG-SECBINFHSA-N	317.187	0.406	0	40	DCAB	
CCc1ccc(C(=O)N2CC(C(=O)NC)C2)cc1S(C)(=O)=O	186120608	OAEMAYMDJDHXQE-UHFFFAOYSA-N	324.402	0.471	0	40	DCAB	
Cc1[nH]ccc1C(=O)N1C[C@H](c2cnn(C)c2C)[C@@H](C(N)=O)C1	527582184	PEWTWSBJYDZHBE-KGLIPLIRSA-N	315.377	0.706	0	40	DCAB	
CNC(=O)[C@H]1CN(C(=O)NCc2noc3ccccc23)CCO1	566434535	BZPSPWWQTHNZBQ-CYBMUJFWSA-N	318.333	0.484	0	40	DCAB	
Cc1cc(C(=O)N2CC(C(=O)NCc3ccccn3)C2)no1	70810805	RPUUJUHOVBRNAK-UHFFFAOYSA-N	300.318	0.766	0	40	DCAB	
O=C(NC1CCCC1)c1nc(CC(=O)N2CCOCC2)no1	44889851	IOLIJFUEUVBPAQ-UHFFFAOYSA-N	308.338	0.143	0	40	DCAB	
COc1ccccc1OCc1cn(CC(=O)NC[C@H](C)O)nn1	227160595	VLHTUHNFNDYXNX-NSHDSACASA-N	320.349	0.363	0	40	DCAB	
COCC(=O)N1CCCn2c(CN3CCCCC3)nnc2C1	96259690	YLLMUTDZLSMQMU-UHFFFAOYSA-N	307.398	0.643	0	40	DCAB	
CN1CCN(CCO)C(=O)C12CCN(Cc1ccco1)CC2	96050077	COJCMOKQYWJSCG-UHFFFAOYSA-N	307.394	0.381	0	40	DCAB	
COCCCNC(=O)Cn1nc(-n2nc(C)cc2C)ccc1=O	94993089	HYDKPMJYPWECDJ-UHFFFAOYSA-N	319.365	0.199	0	40	DCAB	
CCOC(=O)[C@@H]1CN(S(C)(=O)=O)Cc2ncn(CC)c21	96059391	UFQAYVSCWNXHFC-SECBINFHSA-N	301.368	0.325	0	40	DCAB	
O=C(Nc1cccnc1)C(=O)N1C[C@@H]2CN3CCCC[C@H]3[C@H]2C1	245339348	SEBLEXMEDDEHGQ-QEJZJMRPSA-N	314.389	0.963	0	40	DCAB	
CN(C[C@]1(O)CCN(c2cccc3nccn23)C1)C(=O)CCN	257249780	JJSNUJFXHBQFNJ-MRXNPFEDSA-N	317.393	0.083	0	40	DCAB	
CN(C)C(=O)[C@@]1(CCCc2ccncc2)CCCN1C(=O)CN	257289032	PWRRKVFCVZRAIK-QGZVFWFLSA-N	318.421	0.812	0	40	DCAB	
CC(C)n1nccc1CN1CCN(C)C[C@@H](C(=O)N(C)C)C1	257225279	FFOMPIXBONROSB-CQSZACIVSA-N	307.442	0.916	0	40	DCAB	
CO[C@H](CNC(=O)CC[C@@H]1NC(=O)NC1=O)c1ccccc1	42750970	RFOZSVONHOPHQI-NWDGAFQWSA-N	305.334	0.479	0	40	DCAB	
Cc1cc(C)n(C[C@H](C)CNC(=O)CC[C@@H]2NC(=O)NC2=O)n1	48410046	DNOGFUGOCIWLFK-SKDRFNHKSA-N	321.381	0.240	0	40	DCAB	
O=C([C@H]1COCCO1)N1CCN(c2ncccc2Cl)CC1	54100268	JIXSTXFPJDNMIJ-GFCCVEGCSA-N	311.769	0.799	0	40	DCAB	
O=C(c1cnc(O)[nH]1)N1CCN(c2cc3c(nn2)CCC3)CC1	585414396	JXSOGQQCLREZKY-UHFFFAOYSA-N	314.349	0.356	0	40	DCAB	
CN(C)c1cccc(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@@H]32)c1	2416052	ZHZWZTVAUODNOE-NEPJUHHUSA-N	311.432	0.613	0	40	DCAB	
C[C@H](O)[C@H](NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(=O)O	4763798	ONSJKBWEYSPLAL-SCVCMEIPSA-N	324.333	0.252	0	40	DCAB	
CN([C@H]1CCN(c2ncnc3[nH]ccc23)C1)S(=O)(=O)C1CC1	1888853923	XCUTWOJRCRSBLM-JTQLQIEISA-N	321.406	0.961	0	40	DCAB	
CC1CC(C(=O)N2CC[C@@H]3OCCN(S(C)(=O)=O)[C@H]3C2)C1	1565550691	DJZGGXFSOLQFQG-TYUFSLCMSA-N	316.423	0.294	0	40	DCAB	
COC(=O)[C@H]1[C@@H]2C=C[C@]3(CN(CCCOC(C)C)C(=O)[C@@H]13)O2	100173533	QUBYIAGDCXXOFL-BCUIYNNISA-N	309.362	0.757	0	40	DCAB	
Cc1nc(C(=O)N2CCOCC2)cc(N2CCSCC2)n1	96182743	SZLJBFDTCPUUCN-UHFFFAOYSA-N	308.407	0.811	0	40	DCAB	
CCN1CCc2c(sc3c2c(NCCO)nc2nnnn23)C1	20518168	QSCUOWKQTQWBQL-UHFFFAOYSA-N	319.394	0.516	0	40	DCAB	
O=c1[nH]c(=O)n([C@H]2CCCO2)cc1I	1703970	ZKQGZGDTIRUECV-ZCFIWIBFSA-N	308.075	0.450	0	40	DCAB	
CC[C@H](C)NC(=O)COC(=O)c1n[nH]c(=O)c2ccccc12	7675935	PKPRACCNEKGCLT-VIFPVBQESA-N	303.318	0.995	0	40	DCAB	
O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)NC[C@@H]1CCOC1	41371476	MHRFTCCMHHMVCQ-NSHDSACASA-N	317.345	0.233	0	40	DCAB	
O=C([C@@H]1COCCO1)N1CCN(c2ncccc2Cl)CC1	54100267	JIXSTXFPJDNMIJ-LBPRGKRZSA-N	311.769	0.799	0	40	DCAB	
NC(=O)c1cccc(NC(=O)Cc2ccc(-n3cnnn3)cc2)c1	23191222	ZEYBOXSLTJPYCE-UHFFFAOYSA-N	322.328	0.942	0	40	DCAB	
CN1[C@H]2CCN(C(=O)[C@H]3CCOC3)C[C@H]2C[C@@H]1Cn1cccn1	107203532	GMXXYJNEEXQEOB-JJXSEGSLSA-N	318.421	0.841	0	40	DCAB	
CC(C)CCN1CCN(C(=O)N[C@@H]2CCS(=O)(=O)C2)CC1	42871920	KMDSFPXJXSNEMZ-CYBMUJFWSA-N	317.455	0.547	0	40	DCAB	
CN(Cc1cnn(C)c1)C(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O	24472613	STWKXGDRMHFMFH-STQMWFEESA-N	316.361	0.330	0	40	DCAB	
C[C@H](NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1)c1cccnc1	44387776	XLTLVCOSGKYYCX-WCQYABFASA-N	311.407	0.930	0	40	DCAB	
C[C@@H](CNC1=NS(=O)(=O)c2ccccc21)N1CCOCC1	27349097	BYVZAQXCNVDWII-NSHDSACASA-N	309.391	0.446	0	40	DCAB	
O=C(O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2	3291097	DXLMTYLWTFEJHA-SNVBAGLBSA-N	313.331	0.696	0	40	DCAB	in-vitro
Cc1cccc(-c2noc(Cn3nc(C(N)=O)ccc3=O)n2)c1	69510251	KMXCAEVPWRBHMS-UHFFFAOYSA-N	311.301	0.749	0	40	DCAB	
Cc1nnc(NC(=O)CN2CCCC[C@H]2Cn2cncn2)s1	69659282	DOZLUHMVACNZDI-NSHDSACASA-N	321.410	0.931	0	40	DCAB	
COC(=O)C1=NN[C@]2(C)C(=O)N(c3ccccc3F)C(=O)[C@@H]12	4844462	WFVRFFIRAMABOE-OTYXRUKQSA-N	305.265	0.206	0	40	DCAB	
C[C@@H](C(=O)O)N1C(=O)COc2ccc(C(=O)CCC(=O)O)cc21	19775951	BNIFCETXCGXWNQ-QMMMGPOBSA-N	321.285	0.933	0	40	DCAB	
O=C1CCC(=O)N1c1cc(=O)[nH]c2nc(-c3ccccc3)nn12	9359489	FEVXUGVMJRLRLF-UHFFFAOYSA-N	309.285	0.738	0	40	DCAB	
Cc1nc(NC(=O)CN[C@H]2CCc3ncnn3C2)sc1C	75603419	JOPGAOIBNUZWJQ-JTQLQIEISA-N	306.395	0.895	0	40	DCAB	
CCCc1nn([C@H]2CCCN(c3cnn(C)c3)C2=O)c(=O)o1	95416457	YEWMFOILBWLIFH-NSHDSACASA-N	305.338	0.890	0	40	DCAB	
COc1ccc(CNC(=O)CN2CCN(C(N)=O)CC2)cc1	89442458	DIDIUWIWBNJSJI-UHFFFAOYSA-N	306.366	0.008	0	40	DCAB	
O=C(CN1C(=O)CNC1=O)N1CCC[C@@H](c2nccs2)C1	171722277	XECQGKBGQGFRTI-SECBINFHSA-N	308.363	0.401	0	40	DCAB	
O=C(Cn1cc(I)cn1)N1CCNC1=O	77962824	UYJNMPUFOGACJL-UHFFFAOYSA-N	320.090	0.040	0	40	DCAB	
CC(=O)N1CCN(C(=O)c2ccccc2S(C)(=O)=O)CC1	32901435	OETXKVLTIRADHV-UHFFFAOYSA-N	310.375	0.394	0	40	DCAB	
Cc1oc(-c2cnn(C)c2)nc1C(=O)NC[C@H]1CNCCO1	567674750	AUJDIJNRWGOWKS-LLVKDONJSA-N	305.338	0.102	0	40	DCAB	
Cc1oc(-c2cnn(C)c2)nc1C(=O)NC[C@@H]1CNCCO1	567674751	AUJDIJNRWGOWKS-NSHDSACASA-N	305.338	0.102	0	40	DCAB	
Cn1ccnc1C(=O)NC[C@@H]1OC[C@H]2CN(CC3CC3)CC[C@H]21	96185333	FINBABQQKUEXBD-KFWWJZLASA-N	318.421	0.897	0	40	DCAB	
O=C(c1ccnnc1)N1C[C@H]2CN(c3cncnc3)C(=O)[C@H]2C1	96245205	WRHYKKNAPAHHKQ-AAEUAGOBSA-N	310.317	0.002	0	40	DCAB	
CN(C)C(=O)N1CCOC[C@]2(CCN(C3CCOCC3)C2)C1	96062344	DBYXWKOPZXGGCR-INIZCTEOSA-N	311.426	0.871	0	40	DCAB	
COCCN1CCOC[C@]2(C1)CN(C(=O)c1ccco1)CCO2	96076614	DXFSLMYZXVCSNC-INIZCTEOSA-N	324.377	0.469	0	40	DCAB	
CS(=O)(=O)N1CCO[C@@H]2C[C@H](COc3ccccn3)C[C@H]21	247486590	ABXOPICDWPIXAZ-JHJVBQTASA-N	312.391	0.899	0	40	DCAB	
Cn1nc2c(cc1=O)CN(C(=O)[C@@H]1C[C@@H]3CCCC[C@H]3N1)CC2	252540190	OWHFUWGGERUSJV-LNSITVRQSA-N	316.405	0.586	0	40	DCAB	
COc1ccc(C)cc1CC(=O)N1CCN(C)C[C@@H](C(N)=O)C1	257332518	XXQIKOPHWJJHQN-CQSZACIVSA-N	319.405	0.422	0	40	DCAB	
O=C(CN1CCCCC1)NC[C@]1(O)CCN(c2cnccn2)C1	257333902	YDPOSEMHPHEFSS-MRXNPFEDSA-N	319.409	0.020	0	40	DCAB	
CNC(=O)C[C@@]1(COC)CN(C(=O)c2ccncc2C)CCO1	585278812	VRBNHJSBQAQVQZ-INIZCTEOSA-N	321.377	0.384	0	40	DCAB	
CCOC1CN(C(=O)NC[C@@]23CNC[C@]2(C(F)(F)F)C3)C1	1551539469	BSIKWTLHTMWYDB-VXGBXAGGSA-N	307.316	0.959	0	40	DCAB	
Cc1ccccc1C[C@@]1(CO)CN(CC(=O)N(C)C)CCO1	1615142381	IRSHFRWQAOZIBX-KRWDZBQOSA-N	306.406	0.689	0	40	DCAB	
Cc1ccc(=O)n(CC2(O)CCN(Cc3cnn(C)c3)CC2)n1	13226933	MXIWUGYBTQCSGH-UHFFFAOYSA-N	317.393	0.312	0	40	DCAB	
Cc1nn(C)cc1C(=O)NCc1cc(=O)[nH]c(-c2cccnc2)n1	19583630	HJGLDYNPZYJXOE-UHFFFAOYSA-N	324.344	0.804	0	40	DCAB	
CN(C=O)c1ccc(C(=O)NC(CC(=O)O)CC(=O)O)cc1	1705688	GDSKQZGFGONIKC-UHFFFAOYSA-N	308.290	0.327	0	40	DCAB	
Cn1cccc1C(=O)OCC(=O)Nc1ccccc1C(N)=O	4414980	DPEFQNQXDZKCGK-UHFFFAOYSA-N	301.302	0.920	0	40	DCAB	
O=S(=O)(NC1CCN(CC2CCOCC2)CC1)C1CC1	1259279506	HJGNBDGYUXMLSA-UHFFFAOYSA-N	302.440	0.959	0	40	DCAB	
Cc1ccc(N2C[C@H](NC(=O)NCCN(C)C)CC2=O)cc1	5123417	UFFPPCNNEURDMH-CYBMUJFWSA-N	304.394	0.961	0	40	DCAB	
CN(C)CCN1CCO[C@H]2CCN(C(=O)N3CCCC3)CC[C@H]21	2055746070	HIFUYBCVQKTLBX-CVEARBPZSA-N	324.469	0.929	0	40	DCAB	
NC(=O)N1CCC[C@@H](C(=O)NCCc2cn3ccccc3n2)C1	55234201	GSCMSYXMQBPEJG-GFCCVEGCSA-N	315.377	0.784	0	40	DCAB	
O=C(Nc1ccc(-n2cncn2)nc1)[C@H]1CC(=O)N(C2CC2)C1	40497001	YVPNYGDBOFNSLE-JTQLQIEISA-N	312.333	0.612	0	40	DCAB	
O=C(NCc1ccco1)NC[C@H]([C@H]1CCOC1)N1CCOCC1	40490219	OPODGMPMPLKBQK-DZGCQCFKSA-N	323.393	0.816	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)N(C[C@@H]2CCOC2)C2CC2)C[C@@H](C)O1	40525009	OSCMAHQUCZEZOV-XQQFMLRXSA-N	318.439	0.841	0	40	DCAB	
COC(=O)C1=NN(N=O)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12	101000457	XKHMORBPEMNJAJ-PSASIEDQSA-N	320.236	0.210	0	40	DCAB	
NS(=O)(=O)c1ccc(CNC(=O)CC[C@H]2CCCO2)cc1	46306402	VZSRQULRSUHBQL-GFCCVEGCSA-N	312.391	0.909	0	40	DCAB	
O=C(NCCc1ccccn1)C1=NN(c2ccccc2)C(=O)CN1	32657816	CDTNBYJJEOJDPD-UHFFFAOYSA-N	323.356	0.690	0	40	DCAB	
Cc1nn(C)c(C)c1S(=O)(=O)N(CC(N)=O)CC(C)C	42159104	HJEDGHMUAIOLMX-UHFFFAOYSA-N	302.400	0.169	0	40	DCAB	
O=C(Nc1nc[nH]n1)c1cccc(S(=O)(=O)NC2CC2)c1	23142266	LEOTYNIPZIABQM-UHFFFAOYSA-N	307.335	0.498	0	40	DCAB	
O=C(Nc1ccc(N2CCOCC2)cn1)c1cccc[n+]1[O-]	47297597	UUUNKPIUZSNHFA-UHFFFAOYSA-N	300.318	0.804	0	40	DCAB	
O=C(NCCCOCc1ccco1)[C@@H]1CCS(=O)(=O)C1	42659136	ZZQKWRUIRWPGLB-LLVKDONJSA-N	301.364	0.737	0	40	DCAB	
CCS(=O)(=O)N1CCN(C(=O)Cc2ccc(F)cc2)CC1	41398566	DQULUEVFDMWCBW-UHFFFAOYSA-N	314.382	0.862	0	40	DCAB	
C[C@H]1CN(Cc2ccccc2NCC(=O)NC(N)=O)C[C@H](C)O1	55870350	TWKCIENIRPEZQC-RYUDHWBXSA-N	320.393	0.903	0	40	DCAB	
NC(=O)[C@H]1CCCN(C(=O)CN2CCc3ccccc3C2)C1	25408577	KVMDCDVAFSFAFK-HNNXBMFYSA-N	301.390	0.769	0	40	DCAB	
C[C@@H]1C[C@H](OC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)C(=O)O1	108056134	WWAUVLAYXACZBH-RHYQMDGZSA-N	323.345	0.799	0	40	DCAB	
CC(=O)N1CCC[C@H]1C(=O)NCCOc1ccc2c(c1)OCO2	44979754	NYTZGLPOZNEYMS-ZDUSSCGKSA-N	320.345	0.921	0	40	DCAB	
O=C(N[C@H]1CCN(C2CC2)C1)[C@H]1CCCN(C(=O)C2CC2)C1	58421049	NCRLLQIQJBMJGZ-KBPBESRZSA-N	305.422	0.988	0	40	DCAB	
C[C@@H](CNC(=O)Cn1cnnn1)N1CCc2ccccc2C1	89900768	SNQYFXBZOBDZBN-LBPRGKRZSA-N	300.366	0.236	0	40	DCAB	
CC(C)[C@@H](CNC(=O)N[C@H](C)Cn1ccnc1)N1CCOCC1	65399560	RCNJRXSCGTYODO-HUUCEWRRSA-N	323.441	0.928	0	40	DCAB	
COCCN(C)C[C@H]1CCCN1C(=O)C1=NN(C)C(=O)CC1	65554921	URKHKSCKKPBGBU-GFCCVEGCSA-N	310.398	0.164	0	40	DCAB	
COc1ccc(S(=O)(=O)N[C@@]2(C)CCS(=O)(=O)C2)cc1	7304224	DMOMOCROXQOSLE-LBPRGKRZSA-N	319.404	0.551	0	40	DCAB	
COc1cccc([C@@H]2NC(=O)NC3=C2C(=O)N(C)C3)c1OC	7778816	IZZBLZHFRABJBE-LBPRGKRZSA-N	303.318	0.784	0	40	DCAB	
O=C([C@@H]1COCCO1)N1CCN(c2ccc(Cl)cn2)CC1	71833016	MMISKNCJKKGXPY-LBPRGKRZSA-N	311.769	0.799	0	40	DCAB	
CCNC(=O)N1CCN(C(=O)[C@@H](C)n2nc(C)cc2C)CC1	71890154	QJVOEKSQXBWVMS-CYBMUJFWSA-N	307.398	0.935	0	40	DCAB	
CCCS(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](C)c1ncon1	95453159	MPLWXWQOIQKDCX-UWVGGRQHSA-N	316.383	0.451	0	40	DCAB	
CC(C)(C)c1cc(NC(=O)C(=O)N2CCN(CCO)CC2)no1	95461133	LUVVIQCRDYPVLG-UHFFFAOYSA-N	324.381	0.047	0	40	DCAB	
O=C(NC[C@@H]1CCC[C@@H]1O)N[C@@H]1CCCN(c2ncccn2)C1	73749111	ZUMVARYPOALUEW-MJBXVCDLSA-N	319.409	0.906	0	40	DCAB	
Cc1ccc(C(=O)NC[C@@H](O)COc2ccccc2)c(=O)[nH]1	75119759	CWQIETJLUHPZES-GFCCVEGCSA-N	302.330	0.853	0	40	DCAB	
CCOC(=O)[C@@]1(N)[C@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)CC	218475110	RECZXNBGLUZFFH-MBNYWOFBSA-N	315.366	0.987	0	40	DCAB	
C[C@@H](C(=O)O)N(C)S(=O)(=O)c1cc(C(F)(F)F)nn1C	530136854	GQVIHAWFMKUFNI-YFKPBYRVSA-N	315.273	0.533	0	40	DCAB	
Cc1cc(C)c(C(=O)NC[C@@H](C)N2CCOC[C@@H]2C)c(=O)[nH]1	74369620	NGTRXITWUXEWEF-OLZOCXBDSA-N	307.394	0.831	0	40	DCAB	
Cc1cc(=O)[nH]c(C2CCN(C(=O)c3cnn(C)c3)CC2)n1	72364398	VMSYXDBYQHCGIR-UHFFFAOYSA-N	301.350	0.832	0	40	DCAB	
CN1CCC(NS(=O)(=O)c2ccc3c(c2)OCCO3)CC1	74861072	YOTQKENVBFRIFS-UHFFFAOYSA-N	312.391	0.830	0	40	DCAB	
CN(C)C(=O)CN1CCC[C@@H]1c1cccc(CCC(N)=O)n1	72360500	JBHMDAKBPVWFNV-CQSZACIVSA-N	304.394	0.725	0	40	DCAB	
CCn1cnnc1CNC(=O)c1ccc(CS(C)(=O)=O)cc1	44942347	GJOZTOSVEYECEG-UHFFFAOYSA-N	322.390	0.773	0	40	DCAB	
CC(C)c1noc([C@@H]2CCCCN2C(=O)Cn2cnnn2)n1	40714910	ZMZWVVXNSQJQIY-JTQLQIEISA-N	305.342	0.933	0	40	DCAB	
CS(=O)(=O)N1CCO[C@@H]2C[C@@H](COc3ccccn3)C[C@@H]21	96055501	ABXOPICDWPIXAZ-RWMBFGLXSA-N	312.391	0.899	0	40	DCAB	
CC(=O)NCc1nnn2c1CN(c1ncc(C)cn1)CCC2	96259508	NPGZWTWHHKSIQI-UHFFFAOYSA-N	301.354	0.423	0	40	DCAB	
CCn1ccc(NC(=O)CCNC(=O)c2cc(C)nn2C)n1	96192428	STBNQKKXFMYTSA-UHFFFAOYSA-N	304.354	0.704	0	40	DCAB	
O=C1C[C@@H]2[C@H](CCN2C(=O)c2ccnnc2)N1Cc1ccncc1	96081330	ALUHFCFPZPLKMA-LSDHHAIUSA-N	323.356	0.887	0	40	DCAB	
O=C(Nc1nccs1)N1CCN(C(=O)[C@@H]2CCCO2)CC1	42735799	WRSOXYDWNPIYTQ-JTQLQIEISA-N	310.379	0.998	0	40	DCAB	
Cn1cccc1C(=O)NC[C@@]1(O)CCCN(c2cnccn2)C1	257272152	NBGYQWAFMKVTTK-INIZCTEOSA-N	315.377	0.576	0	40	DCAB	
Cc1cc(C)n(CC(=O)N2CCC[C@]3(C)NCCC[C@@H]23)c(=O)n1	257259585	KYZSWEJQFHLYDG-PBHICJAKSA-N	318.421	0.993	0	40	DCAB	
Cn1nccc1-c1cnc(C[C@@H]2CCN(S(C)(=O)=O)C2)cn1	257272666	NDJFFJQMDWUFDD-NSHDSACASA-N	321.406	0.701	0	40	DCAB	
O=C([C@@H]1CCCCN1C(=O)[C@@H]1CCCO1)N1C[C@@H]2CNC[C@@H]2C1	390833372	GQXFHDKWIPVCIE-XGUBFFRZSA-N	321.421	0.224	0	40	DCAB	
CCn1cc2c(n1)[C@@H](COC)CN(C(=O)c1ncn(C)n1)C2	585110967	JMMVLNDOAJZVAB-LLVKDONJSA-N	304.354	0.418	0	40	DCAB	
COc1ccnc(N2CCN(C(=O)c3cscn3)CC2)n1	65608571	NWWLWOMTTXERTG-UHFFFAOYSA-N	305.363	0.904	0	40	DCAB	
O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]2C1=O)C31CC1)c1ccncc1	13154882	QWNBYHIXRNOAAV-MPZDIEGVSA-N	309.325	0.924	0	40	DCAB	
Cc1ccc2c(c1)oc(=O)n2CCNC(=O)c1ccc(=O)[nH]n1	13227572	HPJAHQRAMKHNTI-UHFFFAOYSA-N	314.301	0.416	0	40	DCAB	
O=C(O)c1cc(=O)n(-c2cccc(Br)c2)c(=O)[nH]1	204650988	BHDUGUKQCYSWCB-UHFFFAOYSA-N	311.091	0.987	0	40	DCAB	
Cc1ncccc1C(=O)N1CCO[C@@]2(COCC(=O)N(C)C2)C1	2037984836	PHFXRMHHEIXOGE-MRXNPFEDSA-N	319.361	0.090	0	40	DCAB	
Cc1ncccc1C(=O)N1CC[C@H]2COCC(=O)N(C)[C@H]2C1	2037984987	UKNOAMKMQGHHKE-JSGCOSHPSA-N	303.362	0.709	0	40	DCAB	
CC(C)(C)c1nnnn1CN1CCN(c2cnccn2)CC1	45802077	QUBIOLQDWOUZQJ-UHFFFAOYSA-N	302.386	0.540	0	40	DCAB	
Cc1nc(C2CCN(Cc3nc(N)nc(N(C)C)n3)CC2)no1	69704205	APKRNZPKWUHTOZ-UHFFFAOYSA-N	318.385	0.591	0	40	DCAB	
CCOC(=O)CNc1nc(Cl)nc(NCC(=O)OCC)n1	1713576	JEBJGGRMTBYBRG-UHFFFAOYSA-N	317.733	0.475	0	40	DCAB	
Cc1noc(C)c1CC(=O)N1CCC2(CC1)NC(=O)NC2=O	21473916	MNLIUDJQNYVALA-UHFFFAOYSA-N	306.322	0.035	0	40	DCAB	
CC(=O)N1CCC[C@H]1[C@@H]1CCCN1CC(=O)NC1CCOCC1	71880481	NTHZKDRBNCSZFR-HOTGVXAUSA-N	323.437	0.757	0	40	DCAB	
O=C(c1cnc2n(c1=O)CCS2)N(C[C@H]1CCOC1)C1CC1	46937450	BXHYJYMXDUEBGF-SNVBAGLBSA-N	321.402	0.990	0	40	DCAB	
O=C(C[C@@H]1SC[C@@H](C(=O)O)NC1=O)Nc1ccc(F)cc1	20635076	CVOLZGPGUSANCU-UWVGGRQHSA-N	312.322	0.839	0	40	DCAB	
CN(C[C@@H]1COc2ccccc2O1)C(=O)CN1CCCC1=O	23183889	NSHNZODXHVTSRQ-GFCCVEGCSA-N	304.346	0.907	0	40	DCAB	
O=C(CN1CCSC1=O)NCCc1nnc2ccccn12	24153661	VYATZMGCGBDFIR-UHFFFAOYSA-N	305.363	0.557	0	40	DCAB	
C[C@H](O)CN1CCN([C@H](C(N)=O)c2ccc(F)cc2)C[C@@H]1C	106868096	RDAFNZFGVMKGIS-HUBLWGQQSA-N	309.385	0.739	0	40	DCAB	
Cc1nc([C@H]2CCCN2C(=O)Cc2nc3ncccn3n2)no1	76043605	BQAQVBHXGBUZRC-SNVBAGLBSA-N	313.321	0.722	0	40	DCAB	
COc1ccc(NC(=O)NC2CCN(CC(N)=O)CC2)cn1	48019158	AKLANOQNLWEAFP-UHFFFAOYSA-N	307.354	0.161	0	40	DCAB	
CC(=O)N1CCC(NC(=O)NCCNc2cnccn2)CC1	44966729	OYSJBEUUHVGBSR-UHFFFAOYSA-N	306.370	0.199	0	40	DCAB	
CC(=O)N1CCC(NC(=O)c2cnc3ccccn3c2=O)CC1	44907020	LGZYHGTYKWTRGU-UHFFFAOYSA-N	314.345	0.435	0	40	DCAB	
CC(C)N(CCCNC(=O)N1CCOC[C@@H]1C)S(C)(=O)=O	44971459	WLHKJFCPKXZIRL-LBPRGKRZSA-N	321.443	0.477	0	40	DCAB	
C[C@@H](CNC(=O)c1nc(S(C)(=O)=O)n2ccccc12)N(C)C	58306361	ZODINWVKBINNMN-JTQLQIEISA-N	324.406	0.418	0	40	DCAB	
Cc1c(CCC(=O)NC[C@H](O)CO)c(=O)oc2cc(O)ccc12	8764980	RQTLWWXXFXUQSF-NSHDSACASA-N	321.329	0.209	0	40	DCAB	biogenic
Nc1nonc1NC(=O)CSc1nnnn1-c1ccccc1	2412329	UNSLANRWXURZMB-UHFFFAOYSA-N	318.322	0.358	0	40	DCAB	
Cc1noc(C)c1C(=O)N[C@@H]1CCCN(S(C)(=O)=O)C1	49035609	DADQQWUJFNMYRF-SNVBAGLBSA-N	301.368	0.445	0	40	DCAB	
CCOC(=O)C1=NN[C@@H]2C(=O)N(c3ccccc3OC)C(=O)[C@@H]12	4380644	LPBXLYYIGKHSND-MNOVXSKESA-N	317.301	0.076	0	40	DCAB	
COC(=O)C1=NN[C@]2(C)C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12	4371182	JAEWCSWZEVATSH-XPTSAGLGSA-N	305.265	0.206	0	40	DCAB	
Cn1ccnc1C[C@@H]1CCCN(CCC(=O)N2CCOCC2)C1	90003397	RLYSIPYVLPKMRJ-HNNXBMFYSA-N	320.437	0.924	0	40	DCAB	
CCCCn1nnnc1CN1CCO[C@H](Cn2cccn2)C1	69487795	AGOVSIDZGYDMGM-ZDUSSCGKSA-N	305.386	0.571	0	40	DCAB	
Cc1cccc(OC[C@@H](O)CN[C@@H]2CCc3ncnn3C2)c1	69740509	YNJAVRCAYRPNFY-KGLIPLIRSA-N	302.378	0.931	0	40	DCAB	
C=CC(=O)NCCC(=O)NCCOc1ccc2c(c1)OCO2	89893914	LQEUMCHDDCQPFY-UHFFFAOYSA-N	306.318	0.603	0	40	DCAB	
COC(=O)CC1CCN(C(=O)COc2c[nH]c(C)cc2=O)CC1	524735763	XHXUWWNOKZGFSG-UHFFFAOYSA-N	322.361	0.864	0	40	DCAB	
Cc1nc(Nc2ncccn2)cc([C@H]2CCCN2C(=O)CN)n1	72360892	LWMMRKSVGCHEQT-GFCCVEGCSA-N	313.365	0.941	0	40	DCAB	
O=C(NCc1ccc(F)cc1)C(=O)NCC1(O)CCOCC1	70638997	CIDAQSXXLRCAJW-UHFFFAOYSA-N	310.325	0.100	0	40	DCAB	
O=C(Nc1cnn(CCN2CCOCC2)c1)C(F)(F)Cl	195570581	IPUGWIPNWHFOKS-UHFFFAOYSA-N	308.716	0.985	0	40	DCAB	
O=C(NC[C@]12COC[C@H]1CN(C1CCC1)C2)c1ccnnc1	96214995	VRWJDGJOCCPHHP-CJNGLKHVSA-N	302.378	0.707	0	40	DCAB	
O=C(N[C@@H]1C[C@H]2Oc3cccnc3N[C@H]2[C@@H]1O)c1cccnc1	257219639	DHNGCUKPZHNADV-FMKGYKFTSA-N	312.329	0.581	0	40	DCAB	
COc1cccc([C@@H](CNC(=O)CN2C(=O)CCC2=O)OC)c1	96389808	OWLVBKKTWYGLAL-CYBMUJFWSA-N	320.345	0.648	0	40	DCAB	
COCCNC(=O)[C@H]1CN(C(=O)C2CCC2)Cc2ccnn21	575404859	PCZFQQUJCFMDTL-CYBMUJFWSA-N	306.366	0.329	0	40	DCAB	
CN(Cn1c(=O)n(C)c2ccccc21)[C@H]1CCS(=O)(=O)C1	58356603	KYEKQWKGXWSQAY-NSHDSACASA-N	309.391	0.416	0	40	DCAB	
COCCC(=O)N1CCCCCCCOC[C@@H](O)[C@@H](O)CC1	1615158570	SMXJLZGAVUUBBL-LSDHHAIUSA-N	317.426	0.944	0	40	DCAB	
Cn1ccc(NC(=O)CN2CCC(Oc3cnccn3)CC2)n1	19658882	DEYAKPHFILJTGM-UHFFFAOYSA-N	316.365	0.692	0	40	DCAB	
CC(C)(C)[C@@H]1CNC(=O)[C@H]1C(=O)NCCCn1ncccc1=O	585149617	JWRJVLCNTRSVGW-DGCLKSJQSA-N	320.393	0.158	0	40	DCAB	
O=C([C@H]1CN(c2nc3ccccc3o2)CCO1)N1CCOCC1	1889136121	KNMAMSDXDXDNAR-CQSZACIVSA-N	317.345	0.892	0	40	DCAB	
CN(C)CCNC(=O)C(=O)Nc1c(C(N)=O)oc2ccccc12	10254186	GXVGOTKUBLKKHE-UHFFFAOYSA-N	318.333	0.148	0	40	DCAB	
CNC(=O)C1(N=c2ccn(C)[nH]2)CCN(Cc2ccco2)CC1	2055745927	QJCKWXGNRMAXMQ-UHFFFAOYSA-N	317.393	0.628	0	40	DCAB	
COc1cnc(C(=O)N2C[C@H]3CN(CC4CC4)C(=O)[C@H]3C2)nc1	2055772264	PQGSZTIUSPJOGC-YPMHNXCESA-N	316.361	0.426	0	40	DCAB	
CNC(=O)COc1cccc(N[C@@H](C)C(=O)N2CCOCC2)c1	30492942	ZXQZAPRXYNWNQW-LBPRGKRZSA-N	321.377	0.471	0	40	DCAB	
Cc1nc(CN2CCN(C(=O)c3ccc(=O)[nH]n3)CC2)cs1	31258456	JAFOEWXXHNFQOB-UHFFFAOYSA-N	319.390	0.493	0	40	DCAB	
COc1ccc(OC[C@@H](O)CN2C(=O)C(C)(C)N=C2O)cc1	182409	GYBGXDCJFVAGSI-JTQLQIEISA-N	308.334	0.970	0	40	DCAB	
Cn1cnc(S(=O)(=O)NCCCn2cccn2)c1Cl	40504535	LSLPFZJWTHDDEX-UHFFFAOYSA-N	303.775	0.639	0	40	DCAB	
C[C@@H](C(=O)NCc1ccccc1Cn1cncn1)S(C)(=O)=O	40540309	IALFMVNFDNUEIA-NSHDSACASA-N	322.390	0.376	0	40	DCAB	
C[C@@H](C(=O)N1CCN(C)CC1)n1nnc2ccccc2c1=O	20547617	WUSAQFUOBWZOAZ-NSHDSACASA-N	301.350	0.127	0	40	DCAB	
COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1OCC(N)=O	814154	SQMZJNVPSGBAKN-ZDUSSCGKSA-N	319.317	0.352	0	40	DCAB	
CCO[C@H]1OCCn2c1c(Br)c(=O)n(C)c2=O	385716	HMXNVNFNCJGEMY-VIFPVBQESA-N	305.128	0.375	0	40	DCAB	
CCOC(=O)C(CN1CCCCC1)(NC(C)=O)C(=O)OCC	1689526	ITSRCUZYOGWUPG-UHFFFAOYSA-N	314.382	0.473	0	40	DCAB	
Cc1cc2[nH]c(=S)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2cc1C	4830503	FGFPISQFVBBAPC-RNJOBUHISA-N	310.375	0.927	0	40	DCAB	
CNC(=O)c1cc(S(=O)(=O)N(C)CC(=O)O)c(C)s1	6680049	UMBDXFXVKAWVGG-UHFFFAOYSA-N	306.365	0.121	0	40	DCAB	
Cc1nc(C)n([C@@H]2CCCN(C(=O)c3ccc(=O)n(C)n3)C2)n1	75602656	HNOLQPILZQMPCO-GFCCVEGCSA-N	316.365	0.466	0	40	DCAB	
CCOC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(C[C@@H]4CCCO4)C(=O)[C@H]13)O2	100634881	XEPQPPSBVXFJOA-CQUYNDQOSA-N	307.346	0.511	0	40	DCAB	
Cc1ccc(Br)cc1S(=O)(=O)N(C)CC(N)=O	37408608	WGWWUPDDIQBFPV-UHFFFAOYSA-N	321.196	0.863	0	40	DCAB	
C[C@@H](NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1)c1ccccn1	44369858	MYDYYDOQFXKUKG-VXGBXAGGSA-N	311.407	0.930	0	40	DCAB	
CC(=O)N1CCN(C(=O)[C@H]2CC(=O)N(C3CCCC3)C2)CC1	44718049	QQNASPTUURILGH-ZDUSSCGKSA-N	307.394	0.468	0	40	DCAB	
COc1ccccc1CNC(=O)C(=O)Nc1c[nH]ccc1=O	44889753	LFFRIKYPGYSQFH-UHFFFAOYSA-N	301.302	0.638	0	40	DCAB	
Cc1nccn1-c1cc(CNC(=O)[C@@H](C)S(C)(=O)=O)ccn1	48238920	BYXOAWLAKSAGAZ-SNVBAGLBSA-N	322.390	0.625	0	40	DCAB	
Nc1nc(N)nc(CSc2nnc(-c3cccnc3)o2)n1	14123197	VVWMZRXUUXDFCE-UHFFFAOYSA-N	302.323	0.773	0	40	DCAB	
O=C(O)[C@@H]1C=C[C@H](NS(=O)(=O)c2c[nH]c3ncccc23)C1	92181768	VAKASKFOVYKMPQ-BDAKNGLRSA-N	307.331	0.871	0	40	DCAB	
O=C(Nc1ncn(CC(=O)N2CCCCCC2)n1)[C@H]1CCCO1	69703529	WJLMCUYEWFJIHX-GFCCVEGCSA-N	321.381	0.798	0	40	DCAB	
O=S(=O)(C[C@@H]1CCOC1)N1CC[C@@H](Oc2cccnc2)C1	97015724	CICSSJDBJWKIKX-TZMCWYRMSA-N	312.391	0.901	0	40	DCAB	
CNC(=O)C1(C(=O)N2CCC(Nc3ccc(C)nn3)CC2)CC1	71879503	HXHHBSATCLKADL-UHFFFAOYSA-N	317.393	0.714	0	40	DCAB	
COc1cc(C)c(S(=O)(=O)N2C[C@H](O)[C@H](O)C2)cc1C	95454434	UCJGMIDOMMVVMB-PHIMTYICSA-N	301.364	0.038	0	40	DCAB	
NNc1nc2ccccc2c(=O)n1CCCN1CCOCC1	408712724	LIGYEPFVOPOLDN-UHFFFAOYSA-N	303.366	0.404	0	40	DCAB	
O=C(CCNS(=O)(=O)c1cccnc1)NCC(F)(F)F	32826932	OWTRAGQFMFVUIN-UHFFFAOYSA-N	311.285	0.429	0	40	DCAB	
Cc1nnnn1Cc1ccc(C(=O)N2CCC[C@H](N)CC2)cc1	72150974	NSYNXHNTWAMAID-HNNXBMFYSA-N	314.393	0.983	0	40	DCAB	
Cc1cn2c(n1)CC[C@H](NC(=O)C[C@H]1CCS(=O)(=O)C1)C2	72278935	AWBFEVRWYXSXQQ-NEPJUHHUSA-N	311.407	0.447	0	40	DCAB	
Cc1cc(S(=O)(=O)NCCCO)cc2c1NC(=O)C2(C)C	71196001	VCOKMIDNXXYDLZ-UHFFFAOYSA-N	312.391	0.885	0	40	DCAB	
COCCN1CCC[C@@H](NC(=O)C(=O)Nc2cccnc2)C1	78602752	FFNWAGVGKLJCLW-CYBMUJFWSA-N	306.366	0.247	0	40	DCAB	
NC(=O)COc1ccc(S(=O)(=O)Nc2nccs2)cc1	223300793	MVTXDWHTBUHABX-UHFFFAOYSA-N	313.360	0.808	0	40	DCAB	
Cc1sc(Cl)nc1C(=O)N1CCN(S(C)(=O)=O)CC1	96223073	PQQYRQOBQHUXDA-UHFFFAOYSA-N	323.827	0.822	0	40	DCAB	
Cc1cnc(N2CCOC[C@]3(CCN(CCN(C)C)C3)C2)nc1	96070353	OOVFKKXGFYNSAN-KRWDZBQOSA-N	319.453	0.875	0	40	DCAB	
CS(=O)(=O)N1CCC[C@]12CCCN(C(=O)[C@@H]1CCCO1)C2	96071563	LOINRTWWYVTCBQ-JSGCOSHPSA-N	316.423	0.582	0	40	DCAB	
Cn1cc([C@@H]2CC(=O)NC23CCN([C@@H]2CCOC2)CC3)cn1	96199827	FPLNFVWQQSMKNE-KGLIPLIRSA-N	304.394	0.647	0	40	DCAB	
C[C@H]1CCCN(c2ncc3c(n2)[C@H]2CNC[C@H]2S(=O)(=O)C3)C1	96251989	AJUHZRLXWSEELD-WCFLWFBJSA-N	322.434	0.697	0	40	DCAB	
CCS(=O)(=O)N1CCC(NC(=O)c2ccccc2O)CC1	42809167	OUJPMFGOKVJNER-UHFFFAOYSA-N	312.391	0.936	0	40	DCAB	
Cc1ccc(S(=O)(=O)N[C@@H]2C=CS(=O)(=O)C2)cc1C	575420941	GNKNVGYGRHIBCX-LLVKDONJSA-N	301.389	0.892	0	40	DCAB	
CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@@H]2C[C@H]2C(=O)O)c1	37796758	HFWWIVWLCYZNJS-NXEZZACHSA-N	312.347	0.562	0	40	DCAB	
CCOC(=O)NC(=O)COC(=O)c1n[nH]c(=O)c2ccccc12	5183533	BLVFAKCRGNWTOK-UHFFFAOYSA-N	319.273	0.353	0	40	DCAB	
O=C(C1CCOCC1)N1CCOC[C@H](Cc2cncnc2)C1	607855165	SLNJDVVTAINUCA-CQSZACIVSA-N	305.378	0.921	0	40	DCAB	
Cn1cnc2c(N3C[C@@H]4CN(C(=O)C5CC5)C[C@H]4C3)ncnc21	1888865711	OJZQMDQMOZJIEX-VXGBXAGGSA-N	312.377	0.668	0	40	DCAB	
COc1nc(OC)nc(N2CC(N3C[C@H]4CCC[C@H]4C3)C2)n1	1889085912	PKEDZFHFEJYKJF-PHIMTYICSA-N	305.382	0.809	0	40	DCAB	
Cc1ncc(C(=O)N2CCO[C@@]3(CCCCN(C)C3=O)C2)cn1	2037985143	YSLLRLQYONXEJY-INIZCTEOSA-N	318.377	0.639	0	40	DCAB	
COCCN1CCCC2(CCN(C(=O)C3CC(O)C3)CC2)C1=O	1565544806	RXNSVAGTMFXSLK-UHFFFAOYSA-N	324.421	0.635	0	40	DCAB	
CC(C)CNC(=O)[C@H]1C[C@H]2CN(C(=O)CC3(O)CCC3)C[C@H]1O2	1565545360	DKUYNLWHPQGJRJ-MELADBBJSA-N	324.421	0.680	0	40	DCAB	
Fc1cnc(N2CCN(c3ccc4nncn4n3)CC2)nc1	269501078	QDTPFWWJZBYXHB-UHFFFAOYSA-N	300.301	0.380	0	40	DCAB	
Cc1nccc(C(=O)N2CCN(C[C@@H](O)C(C)(C)C)CC2)n1	69894551	XJZGTESOCHZFFL-CQSZACIVSA-N	306.410	0.950	0	40	DCAB	
COc1ccc(NC(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cn1	102802907	NLUOLJVPHSUTKJ-TXEJJXNPSA-N	315.329	0.980	0	40	DCAB	
C[C@@H](Cn1ccnc1)NC(=O)C1CCN(S(C)(=O)=O)CC1	42535924	UCIFARJPQYZYRW-NSHDSACASA-N	314.411	0.059	0	40	DCAB	
NC(=O)CN1CCC(NC(=O)COc2cccc(F)c2)CC1	43121602	PQLQTUJRVYKMQS-UHFFFAOYSA-N	309.341	0.270	0	40	DCAB	
O=C(CN1CCS(=O)(=O)CC1)N1CCC[C@@H]1c1ccccn1	55523658	CMXVIIXIFIDZCK-CQSZACIVSA-N	323.418	0.476	0	40	DCAB	
O=C(COC(=O)Cn1ncc(=O)c2ccccc21)NCC1CC1	43873625	RNXCMSHTWDOXSN-UHFFFAOYSA-N	315.329	0.466	0	40	DCAB	
COCC(=O)NC1CCN(C(=O)Cc2ccccc2OC)CC1	58162473	RJOVTACXPPITMD-UHFFFAOYSA-N	320.389	0.991	0	40	DCAB	
COc1ccc(N2C(=O)C[C@H](SC[C@H](N)C(=O)O)C2=O)cc1	3856065	PTIQUTKBLSYTIH-QWRGUYRKSA-N	324.358	0.472	0	40	DCAB	
C[C@H](Cn1ccnc1)NC(=O)NC[C@H](O)CN1CCCCC1	65452683	MUPUTXDNOYWARH-KGLIPLIRSA-N	309.414	0.418	0	40	DCAB	
COCCc1noc(CN2CCCC[C@H]2Cn2cncn2)n1	71876465	KRNLAHLLADRISS-LBPRGKRZSA-N	306.370	0.905	0	40	DCAB	
O=c1[nH]nc(S(=O)(=O)Cc2ccccc2)n1C[C@@H]1CCCO1	71857353	OXBODVLMJXEUGD-LBPRGKRZSA-N	323.374	0.724	0	40	DCAB	
COCCOc1ccc(S(=O)(=O)NCCNC(C)=O)cc1	27948996	BGJHAZRJGVYDIN-UHFFFAOYSA-N	316.379	0.126	0	40	DCAB	
O=C(Cn1cccn1)N1CCN(C[C@H](O)c2ccccc2)CC1	71863665	XOILYZJAMKCHOI-INIZCTEOSA-N	314.389	0.761	0	40	DCAB	
COc1cccc(COCC(=O)N2CCN(C[C@H](C)O)CC2)c1	71871250	IIHVFOXADHHQAB-AWEZNQCLSA-N	322.405	0.737	0	40	DCAB	
CC(=O)N1CCC[C@H]1[C@H]1CCCN1CC(=O)Nc1nncs1	69739191	FYYCPKCXPOCQLP-NEPJUHHUSA-N	323.422	0.952	0	40	DCAB	
CC(C)CCNC(=O)NCCS(=O)(=O)N1CCSCC1	72271324	VAAGKPSHOXOIRF-UHFFFAOYSA-N	323.484	0.710	0	40	DCAB	
O=C(CNC(=O)OCc1ccccc1)O[C@@H]1CC(O)=NC1=O	64219280	NKCCLHZCRIKUTD-SNVBAGLBSA-N	306.274	0.711	0	40	DCAB	
COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@@H]1C(=O)O	488983	NHKYSERBWAEUMK-OQPBUACISA-N	321.285	0.948	0	40	DCAB	biogenic
CS(=O)(=O)N1CCC[C@@H](Cc2cc(NCCO)ncn2)C1	72364835	GHRQRRJXYYDQDR-NSHDSACASA-N	314.411	0.095	0	40	DCAB	
CN(C)c1nc([C@@H]2CCN(C(=O)[C@@H]3CCCO3)C2)cc(=O)[nH]1	72395210	YVNUJBCWYQXCAK-PWSUYJOCSA-N	306.366	0.331	0	40	DCAB	
Cc1c[nH]cc1C(=O)N1CCCC[C@H]1CNS(N)(=O)=O	566094004	RLVDXLMITQIWDK-JTQLQIEISA-N	300.384	0.111	0	40	DCAB	
NCCCCCCNC(=S)NC[C@@H]1CCS(=O)(=O)C1	40167866	OQIOJJUDYGSEPQ-NSHDSACASA-N	307.485	0.404	0	40	DCAB	
O=S(=O)(C1CC1)N1CCO[C@H]2[C@H](Cn3cccn3)CC[C@@H]21	96250264	BFLFRWYYZHNRPY-UBHSHLNASA-N	311.407	0.855	0	40	DCAB	
Cc1nnc([C@@]23CCO[C@@H]2CCN(C(=O)c2ccncn2)C3)o1	97953369	GAVPYOXJYHJNJA-IUODEOHRSA-N	315.333	0.741	0	40	DCAB	
O=C1CN(C(=O)CCC(=O)N2CCc3ccccc3C2)CCN1	95473636	KCNFQEQFWXIEES-UHFFFAOYSA-N	315.373	0.310	0	40	DCAB	
CC(=O)N1CCO[C@@](C)(C(=O)NC2Cc3ccccc3C2)C1	257205715	BAIFBIKKUQKCTL-QGZVFWFLSA-N	302.374	0.907	0	40	DCAB	
O=C1CCCCCN1CC(=O)N1CC[C@](O)(CN2CCCC2)C1	257267689	MIJZFTBDKQGMOJ-KRWDZBQOSA-N	323.437	0.448	0	40	DCAB	
CN(C[C@@]1(O)CCN(c2ccccn2)C1)C(=O)c1cnn(C)c1	257305834	SRTIWBDOTSLYFO-INIZCTEOSA-N	315.377	0.529	0	40	DCAB	
CC(=O)N[C@@H]1CN(C(=O)C2=Cc3ccccc3OC2)C[C@H]1O	257248204	JCPWLMVOLOKNSW-ZIAGYGMSSA-N	302.330	0.170	0	40	DCAB	
O=C1CO[C@H]2CCN(C(=O)c3cnc(C4CC4)nc3)C[C@@H]2N1	257324142	WNISPSQOEXCCPX-RYUDHWBXSA-N	302.334	0.084	0	40	DCAB	
CN(CCC(=O)N1C[C@@H](O)[C@H](N(C)C)C1)Cc1cccnc1	257329053	XIERNRUFLLKKQO-HUUCEWRRSA-N	306.410	0.037	0	40	DCAB	
O=C(CN1CC(F)(F)C[C@]2(CCNC2=O)C1)N1CCCC1	585093415	VKSQKWBXPURBOL-CYBMUJFWSA-N	301.337	0.456	0	40	DCAB	
CNC(=O)[C@@H]1COC2(CN(C3CCOCC3)C2)CN1CC1CC1	585109464	RGRSVKMVHUPLHB-HNNXBMFYSA-N	323.437	0.077	0	40	DCAB	
CNC(=O)[C@H]1CN(C)CCN1C(=O)c1cc2cc(F)ccc2[nH]1	72350917	IKPVPMAEOWGESI-CQSZACIVSA-N	318.352	0.809	0	40	DCAB	
Cc1cccc(CS(=O)(=O)N2CC[C@@H](S(C)(=O)=O)C2)c1	96365193	NFCZXVYRVVTCBY-CYBMUJFWSA-N	317.432	0.944	0	40	DCAB	
C[C@H]1CN(C(=O)c2ccc3nncn3c2)C[C@H]1N1CCOCC1	78896763	XSEOCTJFYMTGHF-GXTWGEPZSA-N	315.377	0.522	0	40	DCAB	
CCC(=O)N1CCN2CC(=O)Nc3ccccc3OC[C@H]2C1	1772594684	KTLSLCGCUVKGAF-GFCCVEGCSA-N	303.362	0.940	0	40	DCAB	
COC(=O)[C@@H](C)OC(=O)[C@H](C)N1C(=O)c2ccccc2C1=O	14186232	VNMNYQSBJZSUAO-DTWKUNHWSA-N	305.286	0.776	0	40	DCAB	
CC[C@H](C)NC(=O)COC(=O)c1ccc(OCC(N)=O)cc1	7581083	LLZDYVCFKQIWEQ-JTQLQIEISA-N	308.334	0.622	0	40	DCAB	
Cc1cc(CN2CCO[C@@]3(CO[C@@H](C(=O)N(C)C)C3)C2)n[nH]1	2056226518	SUFDKXUFRXZVIA-UKRRQHHQSA-N	308.382	0.166	0	40	DCAB	
O=C([C@@H]1CCOC1)N1CCc2ncc(CN3CCCC3)n2CC1	1614935226	QYNNBNYNTPIQCB-CQSZACIVSA-N	318.421	0.900	0	40	DCAB	
O=C(NCc1cccnc1)C(=O)NC[C@H]1COC2(CCCC2)O1	5352931	BSTGSKRVQOKMNP-ZDUSSCGKSA-N	319.361	0.500	0	40	DCAB	
COCCCNc1c(NCc2c(C)nn(C)c2C)c(=O)c1=O	101666727	AHZOACRITANRKX-UHFFFAOYSA-N	306.366	0.693	0	40	DCAB	
O=C(CCn1cc(Br)cn1)NN1CCOCC1	2771005	NNUNQFCFPRUQJW-UHFFFAOYSA-N	303.160	0.399	0	40	DCAB	
COCCOc1ccc(NC(=O)N[C@@H]2CCC[C@@H]2C(N)=O)cn1	76069204	KWQYFMMJLSGDNE-NWDGAFQWSA-N	322.365	0.882	0	40	DCAB	
CCOC(=O)N1CN(N=O)CN(C(=O)OCC)CN(N=O)C1	9057641	MMKNXBPYOODKIP-UHFFFAOYSA-N	318.290	0.714	0	40	DCAB	
CCCS(=O)(=O)N1CCN(Cc2noc(C3CC3)n2)CC1	53608628	RJROQTSSUPFWAX-UHFFFAOYSA-N	314.411	0.804	0	40	DCAB	
CCNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc(C(=O)OC)cc1	9479989	YFWHXDCEJJWYHF-VIFPVBQESA-N	322.317	0.864	0	40	DCAB	
Cc1nc(C)c(CC(=O)N2CCN(CC(C)C)CC2)c(=O)[nH]1	42348221	YQSTWYZRCAUWRO-UHFFFAOYSA-N	306.410	0.729	0	40	DCAB	
C[C@@H]1CNCCN1S(=O)(=O)c1ccc(S(C)(=O)=O)cc1	54371502	UHQDIQCXXXJYFH-SNVBAGLBSA-N	318.420	0.073	0	40	DCAB	
NC(=O)CCS(=O)(=O)CCN1CCC[C@H]1Cc1ccccc1	25440506	AVMSVJMLXVECNY-HNNXBMFYSA-N	324.446	0.984	0	40	DCAB	
COc1ccc(CNC(=O)CN2CSCC2=O)cc1OC	8134098	HXZXLKVREWZJLT-UHFFFAOYSA-N	310.375	0.853	0	40	DCAB	
COCCN(CC(N)=O)S(=O)(=O)c1ccc(F)cc1F	58178894	QWEPTZZSTDJJNF-UHFFFAOYSA-N	308.306	0.087	0	40	DCAB	
O=C(NC[C@H]1CCS(=O)(=O)C1)[C@@H]1COc2ccccc2C1	44908002	ZHELTMDUAVAICM-YPMHNXCESA-N	309.387	0.789	0	40	DCAB	
CN(C)C(C)(C)CNC(=O)N1CCC[C@@H](NS(C)(=O)=O)C1	48272799	FVALRCGTESVBJH-LLVKDONJSA-N	320.459	0.050	0	40	DCAB	
CC(C)CNC(=O)NC(=O)Cn1c(=O)n(C)c2ccccc21	12909231	LGPXNBCUAQLMOW-UHFFFAOYSA-N	304.350	0.822	0	40	DCAB	
COCCN(Cc1nc2c(cnn2C)c(=O)[nH]1)[C@@H](C)COC	65415697	QAJNZJXALRKCES-JTQLQIEISA-N	309.370	0.140	0	40	DCAB	
C[C@H](Cn1ccnc1)NC(=O)N1CCC[C@@H](c2nncn2C)C1	65449758	BKPOEHPOAYNSKS-CHWSQXEVSA-N	317.397	0.989	0	40	DCAB	
CC(=O)N1CCC(CNCC2CCN(C[C@H](C)O)CC2)CC1	69779905	BPYQDHZFZMMUEK-AWEZNQCLSA-N	311.470	0.927	0	40	DCAB	
CN(C)C(=O)[C@@H](Sc1nc(N)nc(N)n1)c1ccccc1	5505994	XLMOBZJBSHHBFC-VIFPVBQESA-N	304.379	0.958	0	40	DCAB	
Cn1c(=O)n(CCO)c(=O)c2c3c(cnc21)C(=O)CC(C)(C)C3	22610610	RDZLMXYBZNKYMQ-UHFFFAOYSA-N	317.345	0.243	0	40	DCAB	
COc1cc2ncn(CC(=O)NC3CC3)c(=O)c2cc1OC	7058303	KKKITWDDXQDZDK-UHFFFAOYSA-N	303.318	0.692	0	40	DCAB	
O=C(CNC(=O)N1CCN(c2ccc(F)cc2)CC1)NC1CC1	9876035	IMPFXNDTWWDFSQ-UHFFFAOYSA-N	320.368	0.936	0	40	DCAB	
O=C(c1ccncc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	71793451	NDWUAJFISUVMCE-ZDUSSCGKSA-N	309.391	0.027	0	40	DCAB	
O=C(NC1CC1)c1cccc(NC(=O)[C@@H]2CCS(=O)(=O)C2)c1	9533342	HIDGFHJHYDXZRS-LLVKDONJSA-N	322.386	0.952	0	40	DCAB	
CN1N=C(C(=O)N2CCC(Nc3cccnn3)CC2)CCC1=O	71863342	CTZFURQRTXBKDP-UHFFFAOYSA-N	316.365	0.488	0	40	DCAB	
CC(C)(C)OC(=O)CCN1CCC[C@@H](CNS(N)(=O)=O)C1	71885896	MOPJZARDORURJV-NSHDSACASA-N	321.443	0.223	0	40	DCAB	
C[C@H](O)CN1CCN(C(=O)c2ccc3c(c2)OCCCO3)CC1	71871040	JLEUTOFHOGIHDA-ZDUSSCGKSA-N	320.389	0.987	0	40	DCAB	
Cc1ccc(NC(=O)C(=O)NCCN2CCOCC2)cc1F	23935573	MLNDXCYPCLNTEP-UHFFFAOYSA-N	309.341	0.521	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(-c2ccco2)[nH]c1=O	75124840	NJHXPPIVDYEDII-SECBINFHSA-N	322.342	0.552	0	40	DCAB	
COc1ccc(O[C@@H](C)C(=O)N2CCN3C(=O)NC[C@H]3C2)cc1	75106078	YINZTGNGXRKTJG-RYUDHWBXSA-N	319.361	0.699	0	40	DCAB	
Cc1cc(C)c(CNC(=O)NC[C@@H](C)N2CCOCC2)c(=O)[nH]1	75111120	TXKGHYKISGAYIC-CYBMUJFWSA-N	322.409	0.512	0	40	DCAB	
CN1C(=O)N[C@](C)([C@@H]2CCCN(CCn3cccn3)C2)C1=O	89914263	LNQBNYBNJPXQRZ-IUODEOHRSA-N	305.382	0.535	0	40	DCAB	
C[C@H](NC(=O)NCCCN1CCCCCC1=O)c1nncn1C	89913969	QGMMVUIWVQYRRD-LBPRGKRZSA-N	322.413	0.968	0	40	DCAB	
CCc1nc(N2CC3(C[C@H](O)CNC3=O)C2)c2ccsc2n1	1548523078	KFCHZQRSHODPTG-VIFPVBQESA-N	318.402	0.941	0	40	DCAB	
CC(C)NC(=O)CNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1	32097262	YXIFHTGTEVBIPS-GFCCVEGCSA-N	303.362	0.680	0	40	DCAB	
CCn1nccc1CN1C[C@H](c2cnn(C)c2C)[C@@H](C(N)=O)C1	527586861	HPRKFYZDDNNKOG-CABCVRRESA-N	316.409	0.646	0	40	DCAB	
CCCCNC(=O)c1cnc(N2CCOCC2)nc1COC	72265517	SRAHZODSEQNWAG-UHFFFAOYSA-N	308.382	0.990	0	40	DCAB	
CNC(=O)[C@]1(C)CN(C(=O)c2cc(OC)cc(OC)c2)CCO1	72379493	ARWSBLMXFBIPKD-INIZCTEOSA-N	322.361	0.681	0	40	DCAB	
Cn1cnc(S(=O)(=O)NC[C@H]2Cc3ccccc3CO2)c1	225787042	WMKPQYIDRLHBMT-CYBMUJFWSA-N	307.375	0.840	0	40	DCAB	
COCCNS(=O)(=O)c1ccc2c(c1)OC(C)(C)C(=O)N2	46088697	HICRWCZOTBBKSW-UHFFFAOYSA-N	314.363	0.721	0	40	DCAB	
O=S1(=O)C[C@H](NCc2cccnc2)[C@@H](N2CCCCC2)C1	95397267	PMZZPORAZFMCFH-GJZGRUSLSA-N	309.435	0.823	0	40	DCAB	
CC(=O)N1CCO[C@@H]2CN(C(=O)C3CCOCC3)CC[C@@H]2C1	96082403	NVHIZXXWBLHDJF-HUUCEWRRSA-N	310.394	0.509	0	40	DCAB	
CC(C)NC(=O)c1ccc2nnc([C@H]3CN(C)CCN3C)n2c1	96156588	HNJDWFBKLGMNCM-CYBMUJFWSA-N	316.409	0.786	0	40	DCAB	
COCCO[C@H]1CCN(CC(=O)N(C)C)[C@H]1Cc1cccnc1	96069935	IMAPWFFMXZPIEJ-HOTGVXAUSA-N	321.421	0.818	0	40	DCAB	
CN(C)C(=O)CN1CCc2c(COCC3CC3)nn(C)c2C1	96259896	PBPNWWXPLCSKOB-UHFFFAOYSA-N	306.410	0.793	0	40	DCAB	
CN(C)C(=O)[C@@]1(CCCc2ccccn2)CCN1C(=O)CN	257319546	VSZATWFZZZBBBP-MRXNPFEDSA-N	304.394	0.422	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(C)C)CCN1C(=O)c1ccc(C)nc1	257316446	VFPPNWLFSHEHBK-AWEZNQCLSA-N	304.394	0.671	0	40	DCAB	
CC(=O)NCC(=O)N1CCC(c2ccc(C(=O)O)cn2)CC1	257229904	FZYHESQBVLHYEE-UHFFFAOYSA-N	305.334	0.622	0	40	DCAB	
CCc1nc2ccccc2n1CC(=O)NC[C@H]1CNC[C@@H]1O	262327694	RXUQMAOERINTAX-RISCZKNCSA-N	302.378	0.295	0	40	DCAB	
Cc1noc(C)c1C(=O)N1C[C@H](C(=O)N(C)C)[C@H]2OCC[C@H]21	585109043	PYCPADXAZKUJSA-DMDPSCGWSA-N	307.350	0.609	0	40	DCAB	
O[C@H]1[C@H](NCc2cccc(F)c2)[C@H]2CO[C@H](O2)[C@@H]1n1cccn1	952844819	LQJIXCGDTZJYEN-DGXTUMSLSA-N	319.336	0.838	0	40	DCAB	biogenic,in-vitro
Cc1ccc(N2CCN(c3ncnc4c3cnn4C)CC2)nn1	663372344	JRCLNWNJVYSWOZ-UHFFFAOYSA-N	310.365	0.788	0	40	DCAB	
CN1C[C@H](C(=O)N2CCC(C(=O)c3ccnn3C)CC2)CC1=O	12337216	LCTQMZZDSNJABB-GFCCVEGCSA-N	318.377	0.320	0	40	DCAB	
Cc1sc(C(N)=O)cc1S(=O)(=O)N1C[C@H](C)O[C@H](C)C1	18086265	YYMHQVDRESRSBX-OCAPTIKFSA-N	318.420	0.953	0	40	DCAB	
CC(=O)N[C@@]12CCN(C(=O)Cc3ccccc3)C[C@@H]1CN(C)C2	19711721	JWKBDKFBPXGLQG-FUHWJXTLSA-N	315.417	0.898	0	40	DCAB	
CN(C)[C@H]1CC2(CCN(Cc3cncn3C)CC2)OC[C@]1(C)O	643914617	SHUVRLLGLNVYCY-HOTGVXAUSA-N	322.453	0.856	0	40	DCAB	
COc1ccc(NC(=O)C[C@@H](C(=O)O)N2CCNCC2)cc1	22592490	JAYMMYDFVQTQMC-ZDUSSCGKSA-N	307.350	0.382	0	40	DCAB	
Cc1cc(OC2CN(C(=O)CN3C(=O)CCC3=O)C2)ccn1	1889114278	VRZGLZBMRFSDGU-UHFFFAOYSA-N	303.318	0.129	0	40	DCAB	
O=C(NC1CCOCC1)N1CCN(c2ncc(F)cn2)C(=O)C1	1775985989	NJURNMYXNLSEQF-UHFFFAOYSA-N	323.328	0.153	0	40	DCAB	
O=S(=O)(CCc1ccccc1)N1CC(Cn2ccnn2)C1	1775986140	XIXILAOWERSOBF-UHFFFAOYSA-N	306.391	0.782	0	40	DCAB	
CN(C)S(=O)(=O)N1CCC(CNC(=O)c2ccco2)CC1	575615761	JMKOGOKPRSAQMD-UHFFFAOYSA-N	315.395	0.528	0	40	DCAB	
CCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccccc3F)c2n1	5271104	IRFWXQYBAOOVEL-UHFFFAOYSA-N	301.281	0.909	0	40	DCAB	
CCOC(=O)N1CCN(Cc2oc(CO)cc(=O)c2O)CC1	38268	PBBNFPFIUACSDL-UHFFFAOYSA-N	312.322	0.112	0	40	DCAB	
Cc1cccc(OCCNC(=O)CN(C)S(C)(=O)=O)c1	46042228	DSLRDZLPCVHATK-UHFFFAOYSA-N	300.380	0.381	0	40	DCAB	
CCc1ccc(-n2nc(CO)c(C(=O)NC[C@@H](C)O)n2)cc1	21173025	MHKBMWBNPDTEFI-SNVBAGLBSA-N	304.350	0.433	0	40	DCAB	
Cn1ccnc1C1(O)C[C@H]2CC[C@H](C1)N2C(=O)[C@@H]1CCCO1	100128732	CDUVAHHUCGSTCL-UPJWGTAASA-N	305.378	0.940	0	40	DCAB	
COCCN1C[C@H](C(=O)N[C@H](CC(C)C)C(=O)O)CC1=O	33449898	HFAOQWIGEVTKAR-GHMZBOCLSA-N	300.355	0.097	0	40	DCAB	
CC(=O)N1CCN([C@H]2CN(CC(=O)N3CCCC3)C[C@@H]2C)CC1	76055640	BFMDOGMBRFWSQA-HOCLYGCPSA-N	322.453	0.093	0	40	DCAB	
C[C@]1([C@H]2CCCN(CCOCC(F)(F)F)C2)NC(=O)NC1=O	76059172	FOKKHPMMYJAFAV-JOYOIKCWSA-N	323.315	0.875	0	40	DCAB	
Cc1sc(=O)n(CC(=O)N2CCNC(=O)[C@H]2C(C)C)c1C	108805991	YXMXGWAOSNPBFH-GFCCVEGCSA-N	311.407	0.510	0	40	DCAB	
Cc1nc2ncnn2c(C)c1CCC(=O)N1CCOC[C@@H]1C	44912647	AEKUQVSLCQXXKK-JTQLQIEISA-N	303.366	0.921	0	40	DCAB	
CCCc1n[nH]c([C@@H]2CN(C(=O)c3cnns3)CCO2)n1	78889864	ULPHAULQMSSWFU-QMMMGPOBSA-N	308.367	0.822	0	40	DCAB	
Cc1cc(CN2Cc3ccnn3[C@H](C(=O)N(C)C)C2)n(C)n1	306143645	YHSWLFVOZZKXCT-AWEZNQCLSA-N	302.382	0.570	0	40	DCAB	
OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@@H](O)[C@@H]1O	13542800	XHSQDZXAVJRBMX-WISYIIOYSA-N	319.144	0.955	0	40	DCAB	in-vitro
CC[C@]1(c2ccc(OC)cc2)NC(=O)N(CCC(N)=O)C1=O	15246848	PVYNYQJTHWHAEX-OAHLLOKOSA-N	305.334	0.728	0	40	DCAB	
Cc1cc(NC(=O)[C@@H](C)S(=O)(=O)[C@H]2CCCOC2)on1	96001611	CTZGAWNTDUOZNW-ZJUUUORDSA-N	302.352	0.904	0	40	DCAB	
CC(C)CN(C)CCCn1c(=O)c2c(ncn2C)n(C)c1=O	71841168	JRDMAJLROKFRFZ-UHFFFAOYSA-N	307.398	0.412	0	40	DCAB	
Cc1ccc(OCC(=O)N2CCN([C@@H](C)C(N)=O)CC2)cc1	71850017	OXRHPAGSAIMKBN-ZDUSSCGKSA-N	305.378	0.392	0	40	DCAB	
OCc1cc(CC2(NCc3cccc4c3OCO4)COC2)no1	67898074	PUPZVFVRGSJRAM-UHFFFAOYSA-N	318.329	0.997	0	40	DCAB	biogenic,in-vitro
c1ccc2c(c1)nc1n2CN(n2cnnc2)CN1n1cnnc1	20637272	XHODLEAGDVLFAB-UHFFFAOYSA-N	308.309	0.056	0	40	DCAB	
CNc1ccc(S(=O)(=O)NCCCOC)cc1C(=O)O	217713102	GQNJGIWARAECCD-UHFFFAOYSA-N	302.352	0.741	0	40	DCAB	
Cc1nc(N)cc([C@@H]2CN(C(=O)c3cnn(C)c3)CCO2)n1	72387813	JUJHWHUWPIXFAU-LBPRGKRZSA-N	302.338	0.314	0	40	DCAB	
CS(=O)(=O)N1CC(C(=O)NCc2nc3ccccc3[nH]2)C1	70817954	VQCBNXPTVHHSKY-UHFFFAOYSA-N	308.363	0.071	0	40	DCAB	
CCn1nc(C)c(C(=O)N2CCn3c(CO)nnc3C2)c1C	72347145	PSDHNFYUFSIKTR-UHFFFAOYSA-N	304.354	0.260	0	40	DCAB	
CCN1CCN([C@@H](C)CNS(=O)(=O)CC2CCC2)CC1	195576938	BDIGAJGCDPLKIV-ZDUSSCGKSA-N	303.472	0.732	0	40	DCAB	
CN(C)S(=O)(=O)N1CCC[C@]2(C[C@@H](OCC3CC3)CO2)C1	96107262	OVEGMDVHOJTIDI-KGLIPLIRSA-N	318.439	0.843	0	40	DCAB	
COc1ccc(CC(=O)N2CC[C@H]3C(=O)NCCO[C@H]3C2)cc1	96206834	RPZCQTXHWNOTQA-CABCVRRESA-N	318.373	0.601	0	40	DCAB	
O=C(NCCc1n[nH]c(=O)[nH]1)c1cc(-c2ccc(F)cc2)on1	96475090	DCXRDEFGHOCGPI-UHFFFAOYSA-N	317.280	0.865	0	40	DCAB	
CCn1cc(C(=O)NC[C@@]2(O)CCN(c3ncccn3)C2)cn1	257303260	SGKUJWCMFBSYEX-HNNXBMFYSA-N	316.365	0.064	0	40	DCAB	
Cc1nc2ccccn2c1CC(=O)N(C)[C@H]1CCS(=O)(=O)C1	257212749	CETBXIIZJCYORT-LBPRGKRZSA-N	321.402	0.831	0	40	DCAB	
NCCCC(=O)N1C[C@@H](O)[C@@H](Cc2ccc3nccn3c2)C1	257221155	DNSTWESJVVMMEY-UONOGXRCSA-N	302.378	0.435	0	40	DCAB	
CNC(=O)[C@@H]1COC2(CN(C(=O)[C@H]3C[C@H]3C)C2)CN1CC1CC1	575406188	XURVMXONINCFBW-XBFCOCLRSA-N	321.421	0.080	0	40	DCAB	
CCS(=O)(=O)NC[C@@H]1CN(Cc2ccoc2)Cc2ccnn21	585112624	SEHBHHFIISBIIG-CQSZACIVSA-N	324.406	0.972	0	40	DCAB	
CNC(=O)CC[C@@]1(OC)CCCN(C(=O)c2cnn(C)c2)C1	585276397	OEAOVTSXIZWWLS-HNNXBMFYSA-N	308.382	0.568	0	40	DCAB	
COCC(=O)N1CCN(C(=O)COc2ccc(C)cc2)CC1	49244911	ZRCOKTCQHNXHNF-UHFFFAOYSA-N	306.362	0.691	0	40	DCAB	
CC(=O)N1CCC[C@H](C(=O)N2CCN(c3cnccn3)CC2)C1	55230710	QNKTYEQBTFIYNG-AWEZNQCLSA-N	317.393	0.384	0	40	DCAB	
O[C@H](CNCCn1cccn1)COc1ccc2c(c1)OCO2	70021256	WEWBKRHBSHJJNW-GFCCVEGCSA-N	305.334	0.641	0	40	DCAB	
COc1nc(N2CCN(C(C)=O)CC2)ncc1Br	72312181	XZQQTUIDHJYVHT-UHFFFAOYSA-N	315.171	0.916	0	40	DCAB	
N[C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCC(Cc3ccccc3)CC2)[C@H]1O	12483466	MSJXHALFCRWCRW-HSFUPAIVSA-N	318.417	0.753	0	40	DCAB	biogenic,in-vitro
Cc1ccc(O[C@@H]2CCCN(C(=O)N3CCNC3=O)C2)nn1	225466183	XRFFSRJYZOTXFH-LLVKDONJSA-N	305.338	0.773	0	40	DCAB	
COCCN1CC[C@]2(CN(C(=O)CC3(O)CCC3)C[C@H]2C)C1=O	1614936420	LUCTYNGETGNEAK-CXAGYDPISA-N	324.421	0.635	0	40	DCAB	
O=C(Cn1nnc2c(cnn2-c2ccccc2)c1=O)NC1CC1	1344765	GCRYVGKQPLFZSW-UHFFFAOYSA-N	310.317	0.256	0	40	DCAB	
O=S1(=O)CC[C@@H](CNS(=O)(=O)c2ccc(F)cc2)C1	32771424	QCZFMNRKRVFMPW-VIFPVBQESA-N	307.368	0.539	0	40	DCAB	
COc1ccccc1N1C(=O)C[C@H](SC[C@H](N)C(=O)O)C1=O	100855928	FADSONIQLNPMBX-KWQFWETISA-N	324.358	0.472	0	40	DCAB	
O=C([C@@H]1C[C@H]2CN(Cc3ccncc3)C[C@H]1O2)N1CCOCC1	107264241	HIPJTKDQPUDLTR-ARFHVFGLSA-N	317.389	0.530	0	40	DCAB	
CN(C(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C)c1ccccc1	25250366	ZSQOYBBCWCTBPO-UHFFFAOYSA-N	310.313	0.898	0	40	DCAB	
CNC(=O)[C@H]1CCCCN1C(=O)c1csc(NC(C)=O)n1	25301635	NIDXQTLMWVDCGX-SNVBAGLBSA-N	310.379	0.842	0	40	DCAB	
CCn1cc(NC(=O)NC2CCN(CC(=O)NC)CC2)cn1	43644732	JRZXSENHMXTYGZ-UHFFFAOYSA-N	308.386	0.235	0	40	DCAB	
O=C(CNC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)NCCO	1788830	IGXBHFVIKXYJQB-UHFFFAOYSA-N	315.373	0.885	0	40	DCAB	
C[C@H]1CCC[C@H](C)N1C(=O)CN1C(=O)NC2(CCOCC2)C1=O	57947571	WNOXVIXMLLDRLJ-RYUDHWBXSA-N	323.393	0.877	0	40	DCAB	
CC1(C)[C@]2(C(=O)N3CCN(CCO)CC3)CC[C@@]1(C)C(=O)C2	20113764	KMUNOUDOGWERHL-DLBZAZTESA-N	308.422	0.908	0	40	DCAB	
Cn1nccc1C1CCN(CCC(=O)N2CCOCC2)CC1	58326287	QXQYRCMMKNXGTB-UHFFFAOYSA-N	306.410	0.848	0	40	DCAB	
C[C@@H]1CCCN(S(=O)(=O)N2CCC[C@@H]2C(=O)N(C)C)C1	58658598	WHEOIXQWYFVLDZ-VXGBXAGGSA-N	303.428	0.516	0	40	DCAB	
O=C(C[C@H]1NC(=O)c2ccccc2NC1=O)NCc1cccnc1	36597149	IVIMPZODGCITCY-CQSZACIVSA-N	324.340	0.839	0	40	DCAB	
O=C(CCCn1cncn1)NCCCNC(=O)c1ccccc1	69419202	CEBOJYOFYYDMED-UHFFFAOYSA-N	315.377	0.995	0	40	DCAB	
COc1ccccc1NC(=O)C[C@H](C(=O)O)N1CCOCC1	8496180	DLAQCCBNPQFVAF-GFCCVEGCSA-N	308.334	0.809	0	40	DCAB	
Cc1cnn(C[C@@H]2CCCN2CC(=O)N2CCO[C@H](C)C2)c1	69928718	RIKUNXFWGOREDD-CABCVRRESA-N	306.410	0.903	0	40	DCAB	
COc1ccc(C(=O)OCc2nc(N)nc(N)n2)c(OC)c1	6987315	MFLLBUNXFAPHRQ-UHFFFAOYSA-N	305.294	0.410	0	40	DCAB	
C[C@H]1CN(C(=O)c2ccc3nncn3c2)C[C@@H]1N1CCOCC1	78896749	XSEOCTJFYMTGHF-JSGCOSHPSA-N	315.377	0.522	0	40	DCAB	
COCC(=O)N1CC2(C1)[C@H](COCC1CC1)CCS2(=O)=O	306129517	IFQJHUQWQQGTAY-LBPRGKRZSA-N	317.407	0.075	0	40	DCAB	
O=C1NC(=O)[C@@]2(CCN(C(=O)C3(c4ccccc4F)CC3)C2)N1	72290672	ANCWTYODGUYNKC-INIZCTEOSA-N	317.320	0.668	0	40	DCAB	
CCCCNC(=O)[C@@H](C)N1CCN(c2ccc(O)nn2)CC1	95395089	MLIXPWRFERGRLZ-GFCCVEGCSA-N	307.398	0.609	0	40	DCAB	
CC1(C)C[C@@H]1C(=O)N[C@H]1CS(=O)(=O)C[C@@H]1N1CCCC1	95972996	GQHBUUUWDXBCOG-WOPDTQHZSA-N	300.424	0.410	0	40	DCAB	
CC(=O)N1CCC[C@H]1C(=O)N1CCN(Cc2cc(C)on2)CC1	95964474	LIAJLEKHJBSRAV-HNNXBMFYSA-N	320.393	0.638	0	40	DCAB	
COC(=O)Cn1ncc2c(N3CCN(C)CC3(C)C)ncnc21	95941742	FYNISYARQIHGBN-UHFFFAOYSA-N	318.381	0.530	0	40	DCAB	
Cc1nc(C[C@@H]2CCCN(CCN3C(=O)CCC3=O)C2)no1	95958188	BCAYOYMFQAFAIT-LBPRGKRZSA-N	306.366	0.782	0	40	DCAB	
CCn1ccnc1CN1CCN(C[C@@H]2CN(C)CCO2)C[C@@H]1C	75132019	BHZZLOZWTRJPAA-HOTGVXAUSA-N	321.469	0.740	0	40	DCAB	
CCCC(=O)OC[C@@H]1O[C@H](n2cc(F)c(N)nc2=O)CS1	34648772	DQXKOXQEQONOBG-WCBMZHEXSA-N	317.342	0.896	0	40	DCAB	
COCCCNC(=O)[C@H]1OCC(=O)N(C)[C@@H]1c1ccccc1F	72241630	ZPEDXUCKEZKQPU-CABCVRRESA-N	324.352	0.877	0	40	DCAB	
NC(=O)CN1C(=O)N2CCCN=C2c2cnn(-c3ccccc3)c21	72335750	WHUWAAMXXNTKOX-UHFFFAOYSA-N	324.344	0.750	0	40	DCAB	
C[C@@H]1C[C@H]1C(=O)N1CC(CS(=O)(=O)NCc2ccco2)C1	521398236	DKCMREYGFHCFHL-ZWNOBZJWSA-N	312.391	0.813	0	40	DCAB	
COCCNC(=O)[C@@H]1C[C@@H]2CCN(c3ncccn3)C[C@@H]2O1	96040986	BVUPHYNUPZFXPP-AVGNSLFASA-N	306.366	0.223	0	40	DCAB	
Cc1ccc(NC[C@@H]2CO[C@]3(COCCN(CCO)C3)C2)nn1	96240692	SDAJCNAJIIEZFT-GDBMZVCRSA-N	322.409	0.297	0	40	DCAB	
CN(C)C(=O)COC[C@]12COC[C@H]1CN(Cc1ccco1)C2	96108688	JYNJCTCEYJIRCO-CJNGLKHVSA-N	308.378	0.833	0	40	DCAB	
NC(=O)N1CCCn2c(nc(CNc3ccccn3)cc2=O)C1	96197688	XXIHOCPDWXZTOK-UHFFFAOYSA-N	314.349	0.535	0	40	DCAB	
CC(C)CN1CCNC(=O)C12CCN(Cc1nccn1C)CC2	96230169	FHOFXUXRBAHYOK-UHFFFAOYSA-N	319.453	0.843	0	40	DCAB	
Cc1nc(CN2CCCn3nnc(COCCO)c3C2)cs1	96256068	FUGGQBLGKHDYFW-UHFFFAOYSA-N	323.422	0.958	0	40	DCAB	
O=S(=O)(C1CC1)N1CC[C@H]2[C@@H]1CCN2c1ncc(F)cn1	96184528	MYLVCAHMYDOTQK-RYUDHWBXSA-N	312.370	0.761	0	40	DCAB	
CNC(=O)[C@@]1(C)CN(C(=O)Cc2sc(C)nc2C)CCO1	257224168	FAOJUADTDLMPTK-CQSZACIVSA-N	311.407	0.666	0	40	DCAB	
CCOC(=O)C(=O)Nc1ccccc1C(=O)NN1CCOCC1	255187805	GVPUTQLQTIDIDV-UHFFFAOYSA-N	321.333	0.165	0	40	DCAB	
CC(=O)NCC(=O)N1C[C@H]2CC[C@@H](Oc3cccnc3)[C@H]2C1	257341583	ZKYPDJFTVFHZCU-VHDGCEQUSA-N	303.362	0.834	0	40	DCAB	
Cc1cccc(CNC(=O)C(=O)NCCCN2CCOCC2)c1	298075275	ARPRTTFDPHIMIH-UHFFFAOYSA-N	319.405	0.450	0	40	DCAB	
CN(C)C(=O)C1=NO[C@@H]2CN(C(=O)Cc3cccc(F)c3)C[C@H]12	585109114	WRSKLMFYEIZAES-QWHCGFSZSA-N	319.336	0.670	0	40	DCAB	
CCc1cc(NCCC(=O)N2CCOCC2)n2ncnc2n1	51652603	LRQBKRFHFMHHHU-UHFFFAOYSA-N	304.354	0.348	0	40	DCAB	
CN(C)CCNC(=O)[C@@H]1CN(C)[C@H]2c3ccccc3OC[C@@H]12	1772595859	OVINKWKAHMGCLP-YCPHGPKFSA-N	303.406	0.976	0	40	DCAB	
CN(C)c1nc(CNC(=O)CC2CC2)nc(N2CCOCC2)n1	575604889	CYGUJPUVEDXSSX-UHFFFAOYSA-N	320.397	0.191	0	40	DCAB	
C[C@]1(c2n[nH]cc2C(N)=O)CCCN(C(=O)c2cc[nH]n2)C1	1848356320	ULYJWXSYUADRQG-AWEZNQCLSA-N	302.338	0.426	0	40	DCAB	
CO[C@H]1CCN(C(=O)[C@@H]2[C@H]3COC[C@H]32)[C@H]1Cc1cnn(C)c1	1565551588	ICEJHMSBTFPORG-AIEDFZFUSA-N	305.378	0.471	0	40	DCAB	
CNC(=O)[C@]1(n2cccn2)CCCN(C(=O)C2CCOCC2)C1	2055771967	NIUFHPNFISVBKN-INIZCTEOSA-N	320.393	0.373	0	40	DCAB	
O=c1ccc(C2CC2)nn1CC1CCN([C@@H]2COC[C@@H]2O)CC1	585505339	PAVQVQSGRLDRRH-CVEARBPZSA-N	319.405	0.592	0	40	DCAB	
Cn1c(=O)n(CCNC(=O)c2ccco2)c(=O)c2ccccc21	226794923	HQVQLUIXDJSVLG-UHFFFAOYSA-N	313.313	0.723	0	40	DCAB	
CNC(=O)c1ccc(C)c(NC(=O)c2ccc(=O)n(C)n2)c1	31920510	KLUJVSHPNBJDOQ-UHFFFAOYSA-N	300.318	0.701	0	40	DCAB	
CC(C)[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C	2561148	LSLXWOCIIFUZCQ-SRVKXCTJSA-N	315.414	0.336	0	40	DCAB	
Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCCCO)cc1	6845772	KZHYGEDZKZGAHV-NSHDSACASA-N	300.380	0.160	0	40	DCAB	
O=C1C[C@@H](c2ccccc2)N(CC(=O)N2CCNC2=O)CCN1	52834495	RRXWILSGKRXUDY-ZDUSSCGKSA-N	316.361	0.101	0	40	DCAB	
CCOC(=O)[C@@H]1CCCN(C(=O)c2nc3nccc(C)n3n2)C1	24602280	IXAFYGOHPYDADG-LLVKDONJSA-N	317.349	0.848	0	40	DCAB	
NC(=O)C1CCN(S(=O)(=O)c2cccnc2Cl)CC1	35099278	XTGUMCMUAKSVEU-UHFFFAOYSA-N	303.771	0.621	0	40	DCAB	
CN(C)C(=O)CNC(=O)CCN1C(=O)C(C)(C)c2ccccc21	57355644	BBUUJPDYPCBXSC-UHFFFAOYSA-N	317.389	0.905	0	40	DCAB	
Cc1ccccc1CN(C)C(=O)CN1CCN(C[C@@H](C)O)CC1	70021159	FNYKBACEGXIXMV-MRXNPFEDSA-N	319.449	0.952	0	40	DCAB	
CN(Cc1ccc(/C=C/C(=O)NCCCO)o1)S(C)(=O)=O	20449815	ZMXNASHTEXIXCS-VOTSOKGWSA-N	316.379	0.183	0	40	DCAB	
CS(=O)(=O)c1nc2ccccc2n1CCN1C(=O)CCC1=O	23107235	TYZTVEYYDJKESI-UHFFFAOYSA-N	321.358	0.589	0	40	DCAB	
COc1ccccc1S(=O)(=O)N[C@@H](C)C(=O)N1CCCC1	58209376	DFSPGDHFEZFMCC-NSHDSACASA-N	312.391	0.984	0	40	DCAB	
CC(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1	3421132	QMDKKHGUBRFSRF-UHFFFAOYSA-N	310.375	0.742	0	40	DCAB	
CCOC(=O)Cn1nc(C)n(-c2ccc(OC)cc2OC)c1=O	4089192	OESQWZSEBSUIAM-UHFFFAOYSA-N	321.333	0.923	0	40	DCAB	
CCOc1cccc(CNC(=O)CN2CCN(CCO)CC2)c1	69652193	VCAKAJWQBSGADI-UHFFFAOYSA-N	321.421	0.311	0	40	DCAB	
CC[C@]1(C)NC(=O)N(NC(=O)Cc2ccc(OC)cc2)C1=O	14085565	JICBCVRMCIHQHC-HNNXBMFYSA-N	305.334	0.989	0	40	DCAB	
C[C@H]1CN2CCC[C@H]2CN1Cc1cnc(N2CCOCC2)nc1	19575826	MRCWZGHVMOHAFZ-HOCLYGCPSA-N	317.437	0.982	0	40	DCAB	
CNS(=O)(=O)CCCN(C)Cc1nc2ccccc2n1C	83243233	CHJMMXLOLUWEHX-UHFFFAOYSA-N	310.423	0.944	0	40	DCAB	
Cc1cc(NC(=O)[C@H](C)S(=O)(=O)[C@H]2CCCOC2)on1	96001612	CTZGAWNTDUOZNW-UWVGGRQHSA-N	302.352	0.904	0	40	DCAB	
O=S(=O)(C[C@H]1CCCCO1)N[C@@H]1CCCn2ncnc21	97013324	XJZJTFFLMDJVRW-GHMZBOCLSA-N	300.384	0.602	0	40	DCAB	
COc1ccc(CCC(=O)N2CCCN(CC(N)=O)CC2)cc1	71829402	MCIXDGJUKXKMKG-UHFFFAOYSA-N	319.405	0.647	0	40	DCAB	
O=C1NC(=O)[C@]2(CCN(C(=O)[C@@H]3C[C@H]3c3cccc(F)c3)C2)N1	72290681	UVEFQZMCBGUGAU-HWWQOWPSSA-N	317.320	0.740	0	40	DCAB	
CCn1cnnc1CNC(=O)NC[C@@H]1COC2(CCCC2)O1	95459414	QBIXMSDEXBBUFA-LLVKDONJSA-N	309.370	0.783	0	40	DCAB	
Cc1cccc2c(=O)n(CCC(=O)Nc3nnnn3C)cnc12	95997573	LYFDEVDWUDCKOQ-UHFFFAOYSA-N	313.321	0.257	0	40	DCAB	
CCCS(=O)(=O)N1CCCC[C@@H]1C(=O)N(C)CCC(=O)O	89960375	HMTGCZYKEYRWFU-LLVKDONJSA-N	320.411	0.514	0	40	DCAB	
CC(C)N1C(=O)C(=C2C(=O)NC(=S)NC2=O)c2ccccc21	409146875	VKGKFPVPJOBIML-UHFFFAOYSA-N	315.354	0.726	0	40	DCAB	
O=C(NC[C@]12CNC[C@@]1(C(F)(F)F)C2)N1CCCNCC1	1551561287	PHQJRGRKHNSXGY-RYUDHWBXSA-N	306.332	0.533	0	40	DCAB	
COC(=O)[C@]1(C)CC(c2cnc(N3CCOCC3)nc2)=NO1	226084881	WZSSWOFINBXCFJ-AWEZNQCLSA-N	306.322	0.369	0	40	DCAB	
CCc1nn(C)c(CC)c1S(=O)(=O)N[C@@H]1CCCNC1	97234907	KRQYMDSOGATJHW-SNVBAGLBSA-N	300.428	0.575	0	40	DCAB	
O=C([C@H]1CCOC1)N1Cc2nccn2C[C@H](CN2CCCC2)C1	96188399	OIPRKVSRLJUVCX-GJZGRUSLSA-N	318.421	0.974	0	40	DCAB	
O=C(c1cc[nH]n1)N1C[C@@H]2CCN(c3cncnc3)C(=O)[C@H]2C1	96082109	WMYFZBFNYASKGX-JQWIXIFHSA-N	312.333	0.325	0	40	DCAB	
COCCNC(=O)[C@H]1CC(=O)N(c2n[nH]c3cccc(F)c23)C1	95477605	HVOLFQHYKYYXIB-VIFPVBQESA-N	320.324	0.818	0	40	DCAB	
COc1c(Br)c(C(=O)N2CCN(C)CC2)nn1C	96181045	OIZUSIRJWRZFKV-UHFFFAOYSA-N	317.187	0.579	0	40	DCAB	
COC[C@H]1CCS(=O)(=O)C12CN(C(=O)c1cscn1)C2	247890072	SZLLGDIIYFXWPS-SECBINFHSA-N	316.404	0.419	0	40	DCAB	
CS(=O)(=O)N1CC2(C1)OCC[C@@H]2CCNc1ccccn1	247488969	ATGOWSSFDPNTMG-LBPRGKRZSA-N	311.407	0.934	0	40	DCAB	
CN(C)c1nccnc1[C@@H]1CN(C(=O)c2c[nH]cn2)CCO1	257278665	ODDASHZHJAPGPU-NSHDSACASA-N	302.338	0.479	0	40	DCAB	
O=C1CO[C@H]2CN(Cc3ccccn3)C[C@@H]2N1C1CCOCC1	257237499	HGUJRPRNRBEQPZ-HOTGVXAUSA-N	317.389	0.672	0	40	DCAB	
COc1ccccc1[C@@H]1CN(C(C)=O)CCN1CC(=O)N(C)C	257210930	BWTFHJDAORPAJN-HNNXBMFYSA-N	319.405	0.989	0	40	DCAB	
CNc1nccnc1[C@H]1CN(CC(=O)N2CCCCC2)CCO1	257338972	YZQXRCHKUDRWQF-CYBMUJFWSA-N	319.409	0.904	0	40	DCAB	
Cc1cn(C)c([C@H]2CCCN(C(=O)c3ccc(=O)[nH]n3)C2)n1	257202950	ANZACVKCPBKKIM-NSHDSACASA-N	301.350	0.832	0	40	DCAB	
COc1cccc(C(=O)N2C[C@@H]3COCCN3C3(CNC3)C2)c1	604382631	WDVVLIQVTFZRAJ-CQSZACIVSA-N	317.389	0.194	0	40	DCAB	biogenic,in-vitro
Cc1nsc(N2CCN(S(=O)(=O)c3ccoc3)CC2)n1	286071513	SITAXGOWUUPPLE-UHFFFAOYSA-N	314.392	0.950	0	40	DCAB	
O=C(CC1CC1)N1Cc2ccnn2[C@H](C(=O)N2CCOCC2)C1	575403538	GDZVVKIYSKAWCW-AWEZNQCLSA-N	318.377	0.425	0	40	DCAB	
CCCN(Cc1[nH]c(CC)nc1C)C[C@@H]1COC[C@@H](O)[C@H]1O	585291507	PNYVRHQBLGYRTK-XPKDYRNWSA-N	311.426	0.861	0	40	DCAB	
Cn1cc(C(=O)N2CCC(C(=O)Nc3nccs3)CC2)nn1	44226692	FCAOPZAWNMMMHI-UHFFFAOYSA-N	320.378	0.763	0	40	DCAB	
O=C(NCc1cccnc1N1CCOCC1)Nc1cn[nH]c1	45968174	SSUCNMIGKFBHDL-UHFFFAOYSA-N	302.338	0.963	0	40	DCAB	
Cc1ccc(C(=O)N2CCN(C(=O)Cn3cnnn3)CC2)s1	54761646	MSWYSKBNIZNSSD-UHFFFAOYSA-N	320.378	0.028	0	40	DCAB	
Cc1ccc(N2C[C@H](C(=O)NC(C)(C)C(N)=O)CC2=O)cc1F	57050671	DSAFIZMFZVVMKV-SNVBAGLBSA-N	321.352	0.867	0	40	DCAB	
CS(=O)(=O)NC1CCN(C(=O)c2cc(C3CC3)on2)CC1	69521438	AVHMNIGNVUPBDU-UHFFFAOYSA-N	313.379	0.706	0	40	DCAB	
OCCN1CCC(CNCc2nc(-c3cccnc3)no2)CC1	69565184	XEBXRNPCZZWGKU-UHFFFAOYSA-N	317.393	0.926	0	40	DCAB	
COc1ccc2c(c1OC)C(=O)O[C@@H]2NN1CCN(C)CC1	19170294	LLVWHXWEWOFMQI-AWEZNQCLSA-N	307.350	0.625	0	40	DCAB	
NCCn1nc([C@@H]2CCN(C(=O)C3CCC3)C2)c2nccnc21	19404304	JJZDUZVKYWRSHH-GFCCVEGCSA-N	314.393	0.901	0	40	DCAB	
CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](C)O)CC1	7425537	UMXVCPKHBMDVJD-JTQLQIEISA-N	321.381	0.040	0	40	DCAB	
CN(C)c1ccnc(N2CCN([C@@H]3CCCC[C@H]3O)CC2)n1	2087121397	PWRFXYQBSJGVEU-ZIAGYGMSSA-N	305.426	0.968	0	40	DCAB	
COc1cccc(CC(=O)N2CC(N3C(=O)[C@@H]4C[C@H]4C3=O)C2)c1	585387358	QLBQOPIDCJVNPN-ZIAGYGMSSA-N	314.341	0.453	0	40	DCAB	
COc1ccc(COC[C@@H](O)CN2C(=O)CN(C)C2=O)cc1	40465541	XHERWGKMMWPUJA-LBPRGKRZSA-N	308.334	0.467	0	40	DCAB	
C[C@@H]1O[C@H](Nc2cc(Cl)ccc2C(=O)O)[C@H](O)[C@H](O)[C@@H]1O	104354	IOBCYGJFFBZLHE-ALROSTPSSA-N	317.725	0.278	0	40	DCAB	
CC[C@@H](C)NC(=O)CSc1nc(=O)[nH]c(C)c1C(=O)OC	31618157	BGAHZXJCHVTCFL-SSDOTTSWSA-N	313.379	0.872	0	40	DCAB	
CCCCC[C@@H](C)NC(=O)Cn1nc(-n2cncn2)ccc1=O	40539753	HVQHPXXRAYQGLU-GFCCVEGCSA-N	318.381	0.909	0	40	DCAB	
Nc1ccc(S(=O)(=O)NCCCC[C@@H](N)C(=O)O)cc1	1719608	OXBDNRYAAOLPKE-LLVKDONJSA-N	301.368	0.129	0	40	DCAB	
CCNC(=O)C(=O)NCC(=O)Nc1ccc2c(c1)OCCCO2	32891554	IFIIUHRNWLTJLA-UHFFFAOYSA-N	321.333	0.039	0	40	DCAB	
CN(C)CCCNC(=O)c1cccc(S(=O)(=O)N(C)C)c1	7771687	PAZNQLAXGWIBAM-UHFFFAOYSA-N	313.423	0.618	0	40	DCAB	
C[C@@H]1C[C@@H](C)CN([C@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)C1	108929083	IDOMCNAYGAWNAG-GMTAPVOTSA-N	322.409	0.215	0	40	DCAB	
O=C(Cn1ccccc1=O)N[C@@H]1CCCN(c2ncccn2)C1	46424158	RTXUZUMCMBOZPQ-CYBMUJFWSA-N	313.361	0.424	0	40	DCAB	
CC(C)N1CCC(NC(=O)[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)O)CC1	102332391	FOPIUUQCEONBBN-XUXIUFHCSA-N	308.378	0.630	0	40	DCAB	
COC[C@@H](C)NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1	24546461	IWEJHZMYLMYLHD-GHMZBOCLSA-N	320.345	0.919	0	40	DCAB	
COc1ccc(OCCCNC(=O)N2CC[C@H](C(N)=O)C2)cc1	56955800	XOVYVKBYUKTYNM-LBPRGKRZSA-N	321.377	0.981	0	40	DCAB	
COc1ccc([C@@]2(C)NC(=O)N(CC(=O)O)C2=O)cc1OC	57842295	LYYNZVKFLMNDBV-CQSZACIVSA-N	308.290	0.555	0	40	DCAB	
CC[C@@H](CO)NC(=O)NCc1ccc(N2CCO[C@H](C)C2)nc1	44946585	ILGYSNSKARWARD-OCCSQVGLSA-N	322.409	0.877	0	40	DCAB	
Cc1noc(COC(=O)c2csc(S(N)(=O)=O)c2)n1	28392179	ZAAUKDKJPRKJCO-UHFFFAOYSA-N	303.321	0.444	0	40	DCAB	
COCCN1CCN(CC(=O)N(C)Cc2cnn(C)c2)C[C@H]1C	69842172	BBGRFXCMALCSOT-CQSZACIVSA-N	323.441	0.031	0	40	DCAB	
CC(C)N(C)S(=O)(=O)N1CSC[C@@H]1C(=O)NCC1CC1	69897446	QWTCDFMPVGLEGN-LLVKDONJSA-N	321.468	0.473	0	40	DCAB	
CC(C)N1CCC(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O)[C@@H]4C2=O)CC1	3882699	WPMPUQODTSAUIV-UMPJEAMMSA-N	320.389	0.726	0	40	DCAB	
COC(=O)[C@@H](CC(C)C)NC(=O)CCC(=O)N1CCOCC1	8916119	IHBTVGPIWADMNY-GFCCVEGCSA-N	314.382	0.329	0	40	DCAB	
Cc1ccc(N2CCC[C@H](NCc3nnnn3C3CC3)C2)nn1	70021853	FQRGHMDTLCWAKI-LBPRGKRZSA-N	314.397	0.865	0	40	DCAB	
Cc1ccc(-c2nnn(C)n2)cc1N1C[C@@H](C(=O)O)CC1=O	65535267	SIUHCCDEQJGWKH-JTQLQIEISA-N	301.306	0.623	0	40	DCAB	
CC(=O)NCC(=O)NCC(=O)N[C@@H](c1ccc(F)cc1)C(C)C	65536063	QLUSMEPTSCEDDB-MRXNPFEDSA-N	323.368	0.891	0	40	DCAB	
C[C@H]1CN(C(=O)Cn2c(-c3ccccc3)noc2=O)CCO1	65566388	SGEDMIRLQICYBN-NSHDSACASA-N	303.318	0.751	0	40	DCAB	
O=C1CNC(=O)N1CCCN1CCN(c2ccccn2)CC1	66411155	KSFHDUSYYMIYQM-UHFFFAOYSA-N	303.366	0.146	0	40	DCAB	
Cc1cc(C)n(C2CN(C[C@H](O)CN3C[C@@H](C)O[C@H](C)C3)C2)n1	71880797	WFRDOKNUESYDPS-BFYDXBDKSA-N	322.453	0.827	0	40	DCAB	
O=C(CN1CCO[C@@H](Cn2cncn2)C1)Nc1cccnc1	72253406	XDMMUAUNKJNHNN-CYBMUJFWSA-N	302.338	0.013	0	40	DCAB	
C[C@@H](C(=O)Nc1nccs1)N1CCc2nn(C)c(=O)cc2C1	72302332	NRJKGRYDJAEOOH-VIFPVBQESA-N	319.390	0.622	0	40	DCAB	
CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(=O)NC	22252456	KDCVCGJEFGCWPS-UHFFFAOYSA-N	316.379	0.849	0	40	DCAB	
Cn1cccc1CNC(=O)CN1C(=O)CC2(CCCC2)C1=O	79478191	NYSKWNPQPJDSIC-UHFFFAOYSA-N	303.362	0.961	0	40	DCAB	
O=C(c1cscn1)N1CC[C@H](Nc2ccc3nccn3n2)C1	566577376	HEQYGUJOZZVTHY-JTQLQIEISA-N	314.374	1.512	0	40	DCAB	
CCN1CCC[C@@H]1CNC(=O)CCNC(=O)c1cnccn1	95477065	YWOUZXJYGSERJM-GFCCVEGCSA-N	305.382	0.197	0	40	DCAB	
Cc1cncc(C(=O)N2CCn3cc(Cn4cncn4)nc3C2)c1	96197375	KERUYWOUPVMXFY-UHFFFAOYSA-N	323.360	0.882	0	40	DCAB	
C[C@@H](CNC(=O)Cn1ncc2ccccc2c1=O)N1CCCC1	42507433	NCZKYIAITKXVGH-ZDUSSCGKSA-N	314.389	0.997	0	40	DCAB	
Nc1nccnc1[C@@H]1CN(C(=O)CC2CCOCC2)CCO1	257289752	QAAIBSPUQUMHCU-LBPRGKRZSA-N	306.366	0.775	0	40	DCAB	
CO[C@H]1CCN(C(=O)c2cnc(N(C)C)nc2)C[C@@]12CCCO2	257273006	NEWMYJZIVQEOIL-BBRMVZONSA-N	320.393	0.953	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CC[C@](O)(CN2CCCC2)C1	257289857	QALSSFDHSSMOJG-ZDUSSCGKSA-N	305.444	0.106	0	40	DCAB	
Cc1nccc([C@@H]2CN(C(=O)Cn3ccnc3C)CCO2)n1	257229257	FXJOZXFQOGITDG-AWEZNQCLSA-N	301.350	0.890	0	40	DCAB	
O=C(NCCc1csc(-n2cccn2)n1)c1ccc(=O)[nH]c1	90703336	SFNCPWJNSUMQDM-UHFFFAOYSA-N	315.358	0.990	0	40	DCAB	
COc1ccc(S(=O)(=O)C2CN(S(C)(=O)=O)C2)cc1	96121893	UPSLULPMDSTEMT-UHFFFAOYSA-N	305.377	0.113	0	40	DCAB	
COC(=O)CC1CCN(C(=O)/C=C/CN2CCOCC2)CC1	585140315	CCFUNZZKZGZPEM-NSCUHMNNSA-N	310.394	0.677	0	40	DCAB	
COCC(=O)N1CCn2cc(CC(=O)N3CCCC3)nc2[C@@H]1C	585098736	YOVDRQHNLHITBK-LBPRGKRZSA-N	320.393	0.598	0	40	DCAB	
C[C@H](NC[C@@H]1CN(C)CCO1)C(=O)NCCc1cccs1	69814196	BFSVCCXZCDEUKR-QWHCGFSZSA-N	311.451	0.716	0	40	DCAB	
CCN(CC)CC(=O)N1CCc2nc(N)c(C(=O)NC)cc2C1	19701082	IOPCOOCBXYEOPL-UHFFFAOYSA-N	319.409	0.250	0	40	DCAB	
COC(=O)CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)NC1=S	8092015	BIDVGNROBGIKMR-WTKPLQERSA-N	320.326	0.646	0	40	DCAB	
C[C@H](Cn1cccn1)NC(=O)c1ccccc1OCC(N)=O	31400135	KUCRWMVWHMRLSU-LLVKDONJSA-N	302.334	0.566	0	40	DCAB	
CN(C)C[C@@]1(O)CCN(S(=O)(=O)c2ccc(F)cc2)C1	257283615	OZAHBMINPVVPMW-ZDUSSCGKSA-N	302.371	0.513	0	40	DCAB	
Cc1ccnc(C(=O)N2CC[C@H]3COCC(=O)N(C)[C@H]3C2)n1	2037985034	VTZFKSNOSHBPDW-RYUDHWBXSA-N	304.350	0.104	0	40	DCAB	
COC[C@H]1CN(C(=O)c2cccc(=O)n2C)Cc2cn(C)nc21	1565548645	GSOHEPQBZROSOW-GFCCVEGCSA-N	316.361	0.505	0	40	DCAB	
CC[C@H]1N(C(=O)c2ncn(C)n2)CCC[C@]12CCC(=O)N2C	1565547195	LWQBQOMFOIADSM-ABAIWWIYSA-N	305.382	0.821	0	40	DCAB	
COc1cccc(C(=O)NCCS(=O)(=O)NC(C)C)c1	5301859	TUFYBNBSKTZVPT-UHFFFAOYSA-N	300.380	0.753	0	40	DCAB	
O=C(COc1ccc(Br)cc1)N(CCO)CCO	259280	DMHZDQLIVCTMKQ-UHFFFAOYSA-N	318.167	0.641	0	40	DCAB	
CCNc1nc(SCC(=O)OC)nc(N2CCOCC2)n1	810526	GQPCINMMODMEMW-UHFFFAOYSA-N	313.383	0.405	0	40	DCAB	
CC(=O)OCc1c(COC(C)=O)[n+]([O-])c2ccccc2[n+]1[O-]	2286781	UPTLHMUHWUBHKR-UHFFFAOYSA-N	306.274	0.233	0	40	DCAB	in-vitro
COC(=O)c1ccc(OC[C@H](O)CN2CCC(O)CC2)cc1	32758562	PVCLSLSBXJFARE-CQSZACIVSA-N	309.362	0.670	0	40	DCAB	
CNC(=O)CNC(=O)[C@@H]1CCN(c2ccc(C)c(C)c2)C1=O	53120679	SXBNNZXZPLLLFP-ZDUSSCGKSA-N	303.362	0.519	0	40	DCAB	
CC(C)c1cc(C(=O)N2CCC3(CC2)NC(=O)NC3=O)n[nH]1	45037556	BAVWSWBABRYMRM-UHFFFAOYSA-N	305.338	0.347	0	40	DCAB	
CNC(=O)C1CCN([C@H](C)c2nc(N)nc(N(C)C)n2)CC1	29166005	WKWZJYBDUCKTMX-SECBINFHSA-N	307.402	0.039	0	40	DCAB	
CC(=O)c1cccc(OC[C@@H](O)CN2C(=O)CN(C)C2=O)c1	12988129	NDDNQSCARIPRJG-LBPRGKRZSA-N	306.318	0.523	0	40	DCAB	
CC[C@@]1(C)NC(=O)N(NC(=O)Cc2ccc(OC)cc2)C1=O	14085563	JICBCVRMCIHQHC-OAHLLOKOSA-N	305.334	0.989	0	40	DCAB	
CCCNC(=O)CN(C)C(=O)CSc1nnc(C)s1	14183636	MIIKRISAERBQGX-UHFFFAOYSA-N	302.425	0.923	0	40	DCAB	
COC(=O)c1ccccc1NC(=O)c1cc(O)n(C)c(=O)n1	5626174	YUFYDMMRUMOMCH-UHFFFAOYSA-N	303.274	0.525	0	40	DCAB	
Cc1ccc(OC[C@H](O)CN(C)[C@@H]2CCS(=O)(=O)C2)cc1	8852723	PFVAYWOZNQFHPX-ZIAGYGMSSA-N	313.419	0.854	0	40	DCAB	
CC(C)NC(=O)C(=O)Nc1cc(F)c(S(C)(=O)=O)c(F)c1	67488688	AOBDCJGVMOYCOQ-UHFFFAOYSA-N	320.317	0.831	0	40	DCAB	
Cc1cc(NC(=O)[C@@H](C)S(=O)(=O)[C@@H]2CCCOC2)on1	96001609	CTZGAWNTDUOZNW-NXEZZACHSA-N	302.352	0.904	0	40	DCAB	
CC1CCN(C[C@H](O)CN2CCO[C@H](Cn3cccn3)C2)CC1	69376724	CLVUZJXDPNXVFA-IRXDYDNUSA-N	322.453	0.677	0	40	DCAB	
CC(C)C(=O)N[C@@H]1CCCN(C(=O)C(=O)Nc2nccs2)C1	71892348	JUCLZAIFXGMWBI-SNVBAGLBSA-N	324.406	0.845	0	40	DCAB	
O=C(Cc1nc2ncccn2n1)N1CCC[C@H](n2cncn2)C1	72272144	IGSRBGXWXPSTRR-NSHDSACASA-N	312.337	0.122	0	40	DCAB	
CCc1noc(CN2CCC[C@H](c3cc(C(N)=O)[nH]n3)C2)n1	78900163	WGBMZAOPESAEEG-VIFPVBQESA-N	304.354	0.834	0	40	DCAB	
Cn1cc(Br)cc1C(=O)NCCc1n[nH]c(=O)[nH]1	79018458	WPMKQYRTFKLTIB-UHFFFAOYSA-N	314.143	0.172	0	40	DCAB	
CC(=O)N1CCC(NC(=O)c2cc3c([nH]c2=O)CCC3)CC1	84718305	VVNMCINDKRJEOQ-UHFFFAOYSA-N	303.362	0.604	0	40	DCAB	
CCN1C(=O)C(=O)N(Cc2cc(=O)n3ccc(C)cc3n2)C1=O	31706689	WFHJJEFSZVRWDB-UHFFFAOYSA-N	314.301	0.314	0	40	DCAB	
CC(=O)N(C)c1ccc(NC(=O)N[C@H]2CCCN(C)C2=O)cn1	529125143	YZCXSXYXBWXFQJ-LBPRGKRZSA-N	319.365	0.807	0	40	DCAB	
CCOC(=O)[C@@]1(N)[C@@H](S(=O)(=O)CC)[C@@H]1c1ccc(F)cc1	218475343	RECZXNBGLUZFFH-OBJOEFQTSA-N	315.366	0.987	0	40	DCAB	
COc1cccc(NC(=O)N2C[C@]3(C)C(=O)NC(=O)[C@@]3(C)C2)n1	1563055823	QBATXDJWZQCURB-HUUCEWRRSA-N	318.333	0.607	0	40	DCAB	
CCN1CCN(C(=O)c2cccc(-c3nnnn3C)c2)CC1	40773302	PQXVAKQUDDKCIJ-UHFFFAOYSA-N	300.366	0.655	0	40	DCAB	
CCS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@]1(CO)C(=O)O	218475859	VYCNPKJXECXNEO-NTZNESFSSA-N	302.323	0.790	0	40	DCAB	
CC1CCN(C(=O)CN(C)CC(=O)N2CCC(O)CC2)CC1	75104322	KJOCHQRVYORTKI-UHFFFAOYSA-N	311.426	0.160	0	40	DCAB	
C[C@@H](O)CNC(=O)C(=O)Nc1ccccc1Br	42645786	LGJAJVVAXSCPMM-SSDOTTSWSA-N	301.140	0.885	0	40	DCAB	
O=C(NCCCn1ncccc1=O)c1cnn2c1OCCC2	85555382	MVVKYSMLRPCMME-UHFFFAOYSA-N	303.322	0.042	0	40	DCAB	
CCOC(=O)[C@H]1CCCN(S(=O)(=O)N2CCCCC2)C1	35220080	DWLYSGKIEPPDHN-LBPRGKRZSA-N	304.412	0.992	0	40	DCAB	
CN(C)S(=O)(=O)N1C[C@@H]2COC[C@]2(CN2CCCCC2)C1	96208325	QSMMFKXRZWHXMU-KGLIPLIRSA-N	317.455	0.227	0	40	DCAB	
COCCC(=O)N1CCc2nc(N3CCOCC3)nc(C)c2C1	96253892	BCSLRKIGYMXMLQ-UHFFFAOYSA-N	320.393	0.543	0	40	DCAB	
CNC(=O)[C@H]1C[C@@H]2CCN(Cc3cccnc3OC)C[C@@H]2O1	96043219	ZEQXASBYTWJBFC-YUTCNCBUSA-N	305.378	0.816	0	40	DCAB	
Cc1oncc1C(=O)N1CC[C@@H]2[C@@H]1CC(=O)N2c1cncnc1	96081358	HTQZWVPSFIXGEX-OLZOCXBDSA-N	313.317	0.793	0	40	DCAB	
CNC(=O)[C@@H]1CN(Cc2ccccc2)CCN1C(=O)COC	257221804	DQOYPZYMEIJIBC-AWEZNQCLSA-N	305.378	0.092	0	40	DCAB	
CC(=O)N[C@@H]1CN(C(=O)CCc2nc3ccccc3[nH]2)C[C@H]1O	257231848	GIJMUTROPPXXBU-ZIAGYGMSSA-N	316.361	0.203	0	40	DCAB	
Cc1cccc2c1N(C(=O)Cn1cc(S(N)(=O)=O)cn1)CC2	281623855	QAORVXFHXUNQIY-UHFFFAOYSA-N	320.374	0.428	0	40	DCAB	
O=C(Cc1ccccc1)N1CC[C@](O)(Cn2ccnc2)[C@@H](O)C1	585290276	PYTTYNUHGDNSJA-RDJZCZTQSA-N	315.373	0.450	0	40	DCAB	
CC(=O)NCC(=O)N1CC[C@H](O)[C@H](Cc2ccccc2F)C1	585273235	BKHPXLJPDFXJFN-HIFRSBDPSA-N	308.353	0.714	0	40	DCAB	
C/C=C\Cn1c(-n2nc(C)cc2C)nc2c1c(=O)[nH]c(=O)n2C	98041166	SYCZNWQQHREXLZ-WAYWQWQTSA-N	314.349	0.802	0	40	DCAB	
O=C(NCCCN1CCOCC1)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)O	169332758	FIWQFRKYOLVSGR-RFQIPJPRSA-N	308.378	0.348	0	40	DCAB	
CCOC(=O)C[C@@](C)(NCC(=O)NC(N)=O)c1ccccc1	521393964	CMVSLHFNCPXFRR-OAHLLOKOSA-N	307.350	0.640	0	40	DCAB	
CCn1cc(C(=O)N2CC[C@]3(COCC(=O)N(C)C3)C2)cn1	2037984887	QMYFLHICLBEEOB-OAHLLOKOSA-N	306.366	0.224	0	40	DCAB	
Cn1cnc(C(=O)N2CCc3ncnc(-c4cccnc4)c3C2)n1	1565555515	CBZSQCCFBLHENH-UHFFFAOYSA-N	321.344	0.866	0	40	DCAB	
CC(=O)N[C@@]1(C(F)(F)F)NC(=O)N(Cc2ccco2)C1=O	3622824	IFLZUQOFCCEFQX-SNVBAGLBSA-N	305.212	0.726	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H]1C(=O)Nc1nc2c(s1)CCC2	44357125	NXQIFXLIRRRWPK-VIFPVBQESA-N	315.420	0.994	0	40	DCAB	
O=c1c(N2CCN(S(=O)(=O)C3CC3)CC2)nccn1C1CC1	528119251	UFESBXIMCXTBGO-UHFFFAOYSA-N	324.406	0.192	0	40	DCAB	
Cc1oc(C)c(S(N)(=O)=O)c1C(=O)NC[C@H]1CCCO1	40553253	OCYMQQIVHJFIMV-SECBINFHSA-N	302.352	0.453	0	40	DCAB	
C[C@@H](NC(=O)NCc1cccnc1N(C)C)c1nncn1C	46287204	SBSQQIAZBMCOOO-SNVBAGLBSA-N	303.370	0.837	0	40	DCAB	
CC(C)=C1[C@@H]2CC[C@@H]1[C@@H](C(=O)NN1CCN(C)CC1)[C@H]2C(=O)O	102329553	CDEOFGHMHCLJDG-VIRABCJISA-N	321.421	0.958	0	40	DCAB	
C[C@@H]1CN(C)C[C@@H]1NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2	76058316	SYWQYRYUWNNCBH-YGRLFVJLSA-N	323.418	0.800	0	40	DCAB	
C[C@@H]1CN(C)C[C@@H]1NS(=O)(=O)c1ccc2c(c1)C(=O)NCC2	76058307	XDESDXJMZMBZCT-YGRLFVJLSA-N	323.418	0.201	0	40	DCAB	
C[C@@H](O)CN1CCN(C(=O)c2ccc(N3CCCC3)nn2)CC1	70017820	OUERHLGTEASADA-CYBMUJFWSA-N	319.409	0.215	0	40	DCAB	
C[C@H]1C[C@@H]1C(=O)N1CCN(c2ncnc3c2cnn3C)CC1	23462331	XKDJWXHCVZJHOG-QWRGUYRKSA-N	300.366	0.668	0	40	DCAB	
COc1ccccc1[C@@H](O)CNC(=O)NCCn1ccnc1	43311126	OSXDPWJMUNQSGO-ZDUSSCGKSA-N	304.350	0.925	0	40	DCAB	
Cn1c2c(c(=O)n(C)c1=O)[C@H]1c3ccccc3OC[C@H]1CO2	1401552	FZDZCSYWZKEFFE-JOYOIKCWSA-N	300.314	0.617	0	40	DCAB	biogenic
C[C@H]1CN(C(=O)CNc2cccc(-c3nnnn3C)c2)CCO1	25705733	FGDWIUFSWAWUOT-NSHDSACASA-N	316.365	0.536	0	40	DCAB	
COc1cccc(OCC(=O)O[C@@H]2CCS(=O)(=O)C2)c1	3212975	PLEWHCYXJJUKEP-GFCCVEGCSA-N	300.332	0.804	0	40	DCAB	
O=c1ncccn1Cc1cccc(Nc2ccc3nnnn3n2)c1	58174953	XFVHHXSPXUXVGF-UHFFFAOYSA-N	320.316	0.868	0	40	DCAB	
NC(=O)[C@H]1CCCN(C(=O)[C@H]2Cc3ccccc3C(=O)O2)C1	44893709	GJTPHPIIUOUKFK-WCQYABFASA-N	302.330	0.492	0	40	DCAB	
O=C1NC(=O)C2(CCN(c3nccc(C(F)(F)F)n3)CC2)N1	346892478	XILAVKVFSGTYEG-UHFFFAOYSA-N	315.255	0.674	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(N)=O)cc1C(=O)O	13269892	CYWVRLFETFDZDJ-LLVKDONJSA-N	312.347	0.332	0	40	DCAB	
C[C@H](C(=O)NC[C@H]1CCCO1)N1CCO[C@H](Cn2cccn2)C1	69454651	OABFTOLERHWVQJ-KFWWJZLASA-N	322.409	0.268	0	40	DCAB	
CN1CCC[C@@H]1CNC(=O)Nc1ccc(S(N)(=O)=O)cc1	65491383	PHPDYGXDMHPBBA-LLVKDONJSA-N	312.395	0.550	0	40	DCAB	
c1ccc(-n2nnnc2N2CCN(c3ncccn3)CC2)cc1	8149531	DRTHTEBDYVCIDR-UHFFFAOYSA-N	308.349	0.779	0	40	DCAB	
C[C@H]1CC[C@@H](C(N)=O)CN1C(=O)c1ccc(-n2cccn2)nc1	71829666	UCRCKXQQHLUDQB-WCQYABFASA-N	313.361	0.993	0	40	DCAB	
Cc1ccc(=O)n(CC(=O)N2CCC[C@H]2c2noc(C)n2)n1	72299026	IIPFALPRXHWJIL-NSHDSACASA-N	303.322	0.607	0	40	DCAB	
Nc1cc2c(nn1)CCN(C(=O)c1cnn(-c3ccccc3)n1)C2	84576780	VDDATNZJPHBTQV-UHFFFAOYSA-N	321.344	0.838	0	40	DCAB	
CC[C@@H]1CN(C(=O)COc2cc(C)on2)C[C@H]1N1CCOCC1	84735869	KBBMECRWZCALCI-ZIAGYGMSSA-N	323.393	0.931	0	40	DCAB	
O=C(NCCOc1cccc(F)c1)c1cccn2c(=O)[nH]nc12	95456821	JBXHJAQUZCAQHY-UHFFFAOYSA-N	316.292	0.971	0	40	DCAB	
CCc1nc(CN2CCC(N3CCC[C@H]3C(N)=O)CC2)no1	89290014	JSFJQVMVZMBNGN-LBPRGKRZSA-N	307.398	0.546	0	40	DCAB	
CC[C@@H]1CN(C(=O)CCn2ccnc2)C[C@@H]1N1CCOCC1	89948585	AHXRKISDTYXSJJ-CABCVRRESA-N	306.410	0.842	0	40	DCAB	
Cc1cc(=O)cc(O)n1CCNc1nc(N)[nH]c2ncnc1-2	1547204128	CZFKEFVINQHUKX-UHFFFAOYSA-N	301.310	0.175	0	40	DCAB	
CCOC(=O)[C@]1(N)[C@@H](S(=O)(=O)CC)[C@@H]1c1cccc(F)c1	218476628	COJCJSSZCHXXEK-SGMGOOAPSA-N	315.366	0.987	0	40	DCAB	
CC(C)(C)Nc1ccc(S(=O)(=O)NCCO)cc1C(=O)O	217588994	KYMPUXXPCSGJMN-UHFFFAOYSA-N	316.379	0.866	0	40	DCAB	
CC[C@H](C)[C@H](NCc1cnc(N2CCOCC2)nc1)C(=O)O	218750783	ZTAFFKYFATZFPY-AAEUAGOBSA-N	308.382	0.902	0	40	DCAB	
Cn1cc(C(=O)N2CCC[C@H]2c2[nH]ncc2S(C)(=O)=O)cn1	72388648	BJLQOFPKBKYQNY-JTQLQIEISA-N	323.378	0.524	0	40	DCAB	
OC[C@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)C[C@@H]1O	40434686	WCBMAWWRSUVVSE-KVQBGUIXSA-N	305.121	0.774	0	40	DCAB	
COCc1cncc2c1CCN(S(=O)(=O)c1cn(C)cn1)C2	96189284	PPBIZQXSJZSVOS-UHFFFAOYSA-N	322.390	0.709	0	40	DCAB	
O=C(COCc1nc(-c2cccnc2)no1)N1CCOCC1	96182080	KFECSCXCOSVVBC-UHFFFAOYSA-N	304.306	0.507	0	40	DCAB	
Cc1nc(SCc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)oc1C	97371771	HIRMBSNRXOVTIL-UHFFFAOYSA-N	321.362	0.857	0	40	DCAB	
CC(C)CN1CCNC(=O)C12CCN(Cc1cnn(C)c1)CC2	96230168	CGKRBRCVJRGHLK-UHFFFAOYSA-N	319.453	0.843	0	40	DCAB	
Cc1ccc(N2CC[C@@H]3O[C@H](C(=O)N4CCOCC4)C[C@@H]32)nn1	96064747	WLNCPBMTPTZYTO-IHRRRGAJSA-N	318.377	0.380	0	40	DCAB	
CC(C)NC(=O)[C@H](C)N1CCN(C[C@H](O)C(F)(F)F)CC1	97378014	MRJUCSDXMMEIJX-QWRGUYRKSA-N	311.348	0.440	0	40	DCAB	
C[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O[C@H](C)C(=O)O	248322236	VXOYTAOAYPXHKM-UMNHJUIQSA-N	309.318	0.111	0	40	DCAB	
CN(C(=O)Cn1cccn1)[C@@H]1CCC[C@@H](N2CCCC2)[C@@H]1O	257239804	HQWHVOMWMMEIEE-IIAWOOMASA-N	306.410	0.719	0	40	DCAB	
CC(=O)N[C@@H]1CN(C(=O)Cc2coc3cc(C)ccc23)C[C@H]1O	257278651	ODBZOUMOXSLNIK-HUUCEWRRSA-N	316.357	0.992	0	40	DCAB	
COC(=O)[C@]1(C)CN(C(=O)NCCCn2ccnn2)C[C@H]1C	252496455	PIUDZSDHBNDTGM-BXUZGUMPSA-N	309.370	0.509	0	40	DCAB	
Cc1ccc([C@@H]2CN(C(=O)c3ccc(=O)n(C)n3)CCO2)nc1	257338612	YYEDJSKHHXMJIU-AWEZNQCLSA-N	314.345	0.697	0	40	DCAB	
CCn1ncc(S(=O)(=O)N[C@@H]2CCC[C@@H](OC)[C@@H]2O)c1C	257282327	OTHSVDHZEAOUPD-NQBHXWOUSA-N	317.411	0.418	0	40	DCAB	
CN(C)S(=O)(=O)[C@H]1CCCN(c2cnc(C(=O)O)cn2)C1	263414256	NJTJDSZYVJIVEW-VIFPVBQESA-N	314.367	0.035	0	40	DCAB	
CCN(CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)C1CCCC1	52908452	SQKYYYYCNACBCW-UHFFFAOYSA-N	308.382	0.113	0	40	DCAB	
CNC(=O)c1ccc(S(=O)(=O)N2CC[C@H](C(=O)O)C2)cc1	62132600	LSTPORBIXUOFRF-JTQLQIEISA-N	312.347	0.141	0	40	DCAB	
O=C(O)/C=C/C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	2292972	VWVVZFXEUQGKTI-FYJFLYSWSA-N	302.286	0.921	0	40	DCAB	
O=C(O)CC[C@H](NC(=O)c1cnc2ccccc2n1)C(=O)O	17014597	ODLOCEXGKMMHSD-JTQLQIEISA-N	303.274	0.678	0	40	DCAB	
COc1ccc(NC(=O)C[C@H](C(=O)O)N2CCN(C)CC2)cc1	22466392	QSFZBPFTSIHQAT-CQSZACIVSA-N	321.377	0.724	0	40	DCAB	
NC(=O)NCc1ccc(C(=O)NCCCN2CCCC2=O)cc1	20896533	RARXHRKQAZBEQA-UHFFFAOYSA-N	318.377	0.597	0	40	DCAB	
CN1CCO[C@@H](CNCc2ccccc2OCC(=O)N(C)C)C1	69489517	MICSTYPLDKYHJR-HNNXBMFYSA-N	321.421	0.574	0	40	DCAB	
O=C(O)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)NCCCN1CCOCC1	4019401	FIWQFRKYOLVSGR-RQJABVFESA-N	308.378	0.348	0	40	DCAB	
Cc1ccc(CN(C(=O)Cn2ccc(=O)[nH]c2=O)C(C)C)o1	47424262	RPSKULVFAABOIO-UHFFFAOYSA-N	305.334	0.875	0	40	DCAB	
CS(=O)(=O)Cc1ccc(CNC(=O)c2ccc(=O)[nH]c2)cc1	55822368	YDJPBUFZZZTOJL-UHFFFAOYSA-N	320.370	0.850	0	40	DCAB	
O=C(O)c1cc(S(=O)(=O)NC[C@H]2CCCO2)ccc1F	21039072	HRZQQTWATDLPFZ-MRVPVSSYSA-N	303.311	0.981	0	40	DCAB	
C[C@H](CNC(=O)Nc1ccc(N(C)C)nc1)N1CCOCC1	44951562	DLMQQRGECZWQEF-GFCCVEGCSA-N	307.398	0.990	0	40	DCAB	
COCCCNC(=O)CN(C)C(=O)c1ccc(C(=O)OC)cc1	58357276	NSRXAJKEFZDFKN-UHFFFAOYSA-N	322.361	0.698	0	40	DCAB	
Cc1nn(C)c(N2CCOCC2)c1CNCCC(=O)NC(C)C	58406109	JPKPPGHLGMZTKH-UHFFFAOYSA-N	323.441	0.569	0	40	DCAB	
C[C@H]1CCCCN1CCNC(=O)NC[C@@H]1CCS(=O)(=O)C1	45674824	RUVZQKZRUFNIIH-STQMWFEESA-N	317.455	0.595	0	40	DCAB	
NC(=O)[C@@H]1COCCN1C(=O)COc1ccc2c(c1)CCC2	91779311	HMHHBQWQPCZXDT-AWEZNQCLSA-N	304.346	0.267	0	40	DCAB	
COc1cc(C)nc(N2CCN(C(=O)C3CCOCC3)CC2)n1	69740116	CTODSCOMORPRGQ-UHFFFAOYSA-N	320.393	0.869	0	40	DCAB	
NS(=O)(=O)c1ccc(CCNC(=O)c2ccnc(F)c2)cc1	64625596	AIDWTARGSWIKEN-UHFFFAOYSA-N	323.349	0.841	0	40	DCAB	
COc1ccc(/C=C2\CC(=O)N(C(N)=O)C2=O)c(OC)c1OC	70666293	ROYFTCILNPBGGV-RMKNXTFCSA-N	320.301	0.933	0	40	DCAB	biogenic
O=C(Cn1cn[nH]c1=O)N[C@H]1CCCN(c2cccc(F)c2)C1	96007118	ZMMQVPTYDOSNKV-LBPRGKRZSA-N	319.340	0.496	0	40	DCAB	
CCS(=O)(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCC1	71794576	JISCTWDJLNABRL-AWEZNQCLSA-N	308.403	0.995	0	40	DCAB	
CCc1nnc(CN2CCN(c3nccc(OC)n3)CC2)o1	71824794	NBHRYVXBZJNWOG-UHFFFAOYSA-N	304.354	0.753	0	40	DCAB	
O=c1ccc(-n2cncn2)nn1CN1CCO[C@@H]2CCCC[C@@H]21	71817136	UJYKBDURWXERMH-QWHCGFSZSA-N	316.365	0.425	0	40	DCAB	
O=C([C@H]1CCOC1)N1CCN(C[C@@H](O)c2ccccc2)CC1	71863747	PFMXSWIWTNDTAB-JKSUJKDBSA-N	304.390	0.901	0	40	DCAB	
O=C(CN1CCOCC1)Nc1ccc(N[C@@H]2CCOC2=O)cc1	71902413	DOXISPVXNDXHTP-CQSZACIVSA-N	319.361	0.685	0	40	DCAB	
O=C(Cn1cc(Br)cn1)N[C@@H]1CCc2nccn2C1	97197707	BVRNUDDXOGMHRD-SNVBAGLBSA-N	324.182	0.973	0	40	DCAB	
C[C@H](Nc1cc(-n2cccn2)nc(N)n1)c1nnc2n1CCC2	97115238	FSPDMJREQONHGT-VIFPVBQESA-N	311.353	0.955	0	40	DCAB	
Cc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2O)c(C)c1	95450339	KXTZSQLRFBRADN-JQWIXIFHSA-N	304.389	0.235	0	40	DCAB	
COc1ccc(C(=O)[N+]2=C3C=c4ccccc4=C(O)N3CC2)cc1	32123845	PNZJNRLOJHYEPD-UHFFFAOYSA-O	321.356	0.680	0	40	DCAB	
CCOC(=O)[C@@]1(CN)[C@H](c2cccc(F)c2)[C@@H]1S(C)(=O)=O	218543250	RLJKFTSIVROBMQ-DYEKYZERSA-N	315.366	0.844	0	40	DCAB	
O=C(NC[C@H](O)CN1CCOCC1)c1ccc(F)cc1F	32819130	UQTRJNVCMFLIDB-NSHDSACASA-N	300.305	0.388	0	40	DCAB	
O=C(O)Cn1ccc2nc(N3CCSCC3)ncc2c1=O	40175459	QREXYFIUSMAGQA-UHFFFAOYSA-N	306.347	0.429	0	40	DCAB	
O=S(=O)(CCC1CCCCC1)N1CC[C@H](O)[C@@H](CO)C1	333895962	HYHBZCZZOIOJHX-KGLIPLIRSA-N	305.440	0.962	0	40	DCAB	
O=C(c1ccccn1)N1C[C@H]2CN(c3cncnc3)C(=O)[C@H]2C1	96053659	KKQWBQXPBAUYGS-AAEUAGOBSA-N	309.329	0.607	0	40	DCAB	
CC(C)(CN[C@@H]1[C@H]2CCO[C@@H]2C12CCC2)NS(C)(=O)=O	96493459	DSRPMQPXLJPSQS-UTUOFQBUSA-N	302.440	0.861	0	40	DCAB	
Cn1nc(CNC(=O)c2cccn(C)c2=O)c2c1CCCC2	96099115	JXJILZJHNVZNII-UHFFFAOYSA-N	300.362	0.928	0	40	DCAB	
O=C(N1CCCC1)N1CCO[C@@H]2[C@H](Cn3cnnc3)CC[C@@H]21	96082677	VVQUGJIQQPKRHR-MELADBBJSA-N	305.382	0.973	0	40	DCAB	
CC(=O)N1CCN(Cc2ccccc2F)C[C@@H]1C(=O)N(C)C	257323236	WJGQYCJCXYBKEA-OAHLLOKOSA-N	307.369	0.947	0	40	DCAB	
COCc1ccc(C(=O)N2CCN(C)[C@H](C(=O)N(C)C)C2)cc1	257273433	NGOBWQDZSWGWKQ-HNNXBMFYSA-N	319.405	0.677	0	40	DCAB	
CNC(=O)c1cn[nH]c1[C@H]1CCN(Cc2cnc(NC)nc2)C1	257228690	FUWGNLSNASVTJH-NSHDSACASA-N	315.381	0.591	0	40	DCAB	
CN1CCN(Cc2nc3ccccc3n2C)C[C@@H](C(N)=O)C1	257211286	BYHJGSBVHZIVAU-LBPRGKRZSA-N	301.394	0.422	0	40	DCAB	
Cc1nccn1CC(=O)NC[C@]1(O)CCN(c2ccccn2)C1	257326535	WXOPHDZUPUUVLX-MRXNPFEDSA-N	315.377	0.344	0	40	DCAB	
Cc1cnc(C(=O)N[C@@H]2CCC[C@@H](N3CCOCC3)[C@@H]2O)cn1	257265804	MAJYAHBBGQZCGH-BPLDGKMQSA-N	320.393	0.129	0	40	DCAB	
CN[C@@H]1CO[C@@H]2CCN(C(=O)c3ccncn3)C[C@@H]2C[C@@]1(C)O	257292330	QKZZUKKWBIKQEJ-ADSMDIBLSA-N	320.393	0.067	0	40	DCAB	
CCN1CCC[C@@H]1CNC(=O)C(=O)NCc1ccc(OC)cc1	298084732	DZWHIYSEOLBJIR-CQSZACIVSA-N	319.405	0.912	0	40	DCAB	
COC[C@@]1(CC(=O)N(C)Cc2nonc2C)CCCN1C(C)=O	585280707	NRORAXYMQIZMQS-HNNXBMFYSA-N	324.381	0.754	0	40	DCAB	
O=C1CN(CC(=O)Nc2ccccc2Br)CCN1	2649715	KKVHCXIQLAKPRX-UHFFFAOYSA-N	312.167	0.819	0	40	DCAB	
O=C(NCCCn1ccnc1)C(=O)Nc1ccc2c(c1)OCO2	5250943	OKQDCDZVEYGWQN-UHFFFAOYSA-N	316.317	0.757	0	40	DCAB	
C[C@H]1CN(c2nccc(CN3CCN(C)CC3)n2)C[C@@H](C)O1	19497691	CZLJDLSZJZURJD-OKILXGFUSA-N	305.426	0.838	0	40	DCAB	
O=C1NCCN1C(=O)NCC1CCN(c2ncc(F)cn2)CC1	245174488	YOUNISSSAZRKEM-UHFFFAOYSA-N	322.344	0.567	0	40	DCAB	
Cc1nc(N2CCN(c3ncncc3F)CC2)nc(O)c1F	1888843452	VIBOCXYNUVMHQT-UHFFFAOYSA-N	308.292	0.885	0	40	DCAB	
CN(C1CN(c2ccccn2)C1)S(=O)(=O)c1cnn(C)c1	1888856864	NWUFDGUSQFDJIV-UHFFFAOYSA-N	307.379	0.324	0	40	DCAB	
COCCNC(=O)[C@]12C[C@@H]1CCN2C(=O)c1ccnc(F)c1	2056224894	DMKZEBZMFJKFNL-NHYWBVRUSA-N	307.325	0.588	0	40	DCAB	
CN(C)CCN1CC[C@@]2(CCCN(C(=O)C3CC(O)C3)C2)C1=O	1565543007	XTEZIBGPEAAKDN-MQBCKMQZSA-N	323.437	0.160	0	40	DCAB	
CC(C)N(C)CC(=O)N1C[C@H]2O[C@H](C[C@@H]2C(=O)NCC2CC2)C1	1565554068	QXFMWSYUCXZXNJ-QLFBSQMISA-N	323.437	0.469	0	40	DCAB	
CCOCC(=O)N[C@H]1CCc2onc(C(=O)NCC3CC3)c2C1	2055745766	YUPPZQAWVJERRI-NSHDSACASA-N	321.377	0.824	0	40	DCAB	
COC(=O)CS(=O)(=O)NC[C@H]1CCCN1c1ccccc1	207994241	JWVLNGFPFAJUKS-CYBMUJFWSA-N	312.391	0.748	0	40	DCAB	
Cc1cc(N2CC(C(=O)N3CCOCC3)C2)n2nccc2n1	2298047656	XPDOZRJSVAGQJQ-UHFFFAOYSA-N	301.350	0.333	0	40	DCAB	
Cc1cc2[nH]c(=S)n([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2cc1C	4830501	FGFPISQFVBBAPC-LOWDOPEQSA-N	310.375	0.927	0	40	DCAB	
O=C(NCCn1cc(Cl)cn1)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O	6925601	HFXHXQGIWDVJDK-YTWAJWBKSA-N	313.741	0.531	0	40	DCAB	
O=C(COC(=O)CNC(=O)c1cccs1)NCc1ccco1	7563814	IPXGHVKAKJTMNU-UHFFFAOYSA-N	322.342	0.931	0	40	DCAB	
CCc1nnsc1C(=O)NC1CCN(CC(=O)NC)CC1	46449130	KUBSLMRLSCETDR-UHFFFAOYSA-N	311.411	0.041	0	40	DCAB	
C[C@@H]1CN(C(=O)CCCn2cncn2)C[C@@H]1N1CCOCC1	76053105	RDNKBOIDZDPPGV-KGLIPLIRSA-N	307.398	0.237	0	40	DCAB	
O=C(O)c1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)O)cc1	100352358	VQBGKKRSOPBMSU-BJDJZHNGSA-N	303.270	0.978	0	40	DCAB	
CC(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)CC1	12390406	DXHPOKWKGMLNNB-CQSZACIVSA-N	315.373	0.730	0	40	DCAB	
CC(C)CN1CCO[C@H](CNC(=O)N[C@@H](C)Cn2ccnc2)C1	48364937	QYKLIZKZMGNNHW-LSDHHAIUSA-N	323.441	0.928	0	40	DCAB	
COc1ccc(CNC(=O)CSc2nnnn2C)cc1OC	3513087	RNBHBPUZSOUSEH-UHFFFAOYSA-N	323.378	0.636	0	40	DCAB	
COc1ccc(OC[C@@H](O)CN[C@H]2CCc3ncnn3C2)cc1	69741023	KNHYNKPXDLPYTA-STQMWFEESA-N	318.377	0.631	0	40	DCAB	
OCCN1CCN(Cc2csc(-c3ncccn3)n2)CC1	48685191	VEOLHWCMBOPXQK-UHFFFAOYSA-N	305.407	0.710	0	40	DCAB	
CC(=O)N1CSC[C@H]1C(=O)N1CCC[C@@H]1Cn1cccn1	69742185	RPYGDAZKECNSGC-OLZOCXBDSA-N	308.407	0.796	0	40	DCAB	
Cc1nnc(CN2CCN(C[C@H](O)c3ccccc3)CC2)n1C	69739545	CTPNPSGLUXJPHX-INIZCTEOSA-N	315.421	0.975	0	40	DCAB	
Cc1cc(C)c(CNC(=O)c2ccccc2-n2cnnn2)c(=O)[nH]1	68529703	KLPOFIOLEPZJMJ-UHFFFAOYSA-N	324.344	0.897	0	40	DCAB	
CCCn1c(N)c(C(=O)CN2C[C@H](C)C[C@@H](C)C2)c(=O)[nH]c1=O	7811124	FKBOQHZGVFLNOH-GHMZBOCLSA-N	322.409	0.689	0	40	DCAB	
O=C(NCCCN1CCOCC1)C(=O)Nc1ccccc1F	19831156	BZVOJCPINRFAFV-UHFFFAOYSA-N	309.341	0.603	0	40	DCAB	
Cc1cc(C)n(CCC(=O)N2CCN([C@@H]3CCC[C@H]3O)CC2)n1	72269510	GLZSMOJQNJHFJO-HZPDHXFCSA-N	320.437	0.948	0	40	DCAB	
CC(C)(C)c1n[nH]cc1CN1CCN(S(C)(=O)=O)CC1	95953941	GATJJTZOAKSWCL-UHFFFAOYSA-N	300.428	0.784	0	40	DCAB	
CCOC(=O)[C@@H]1C(=O)NC[C@H]1c1cc(OC)c2c(c1)OCO2	66091583	QTMQEUMTOMGEOS-CABZTGNLSA-N	307.302	0.817	0	40	DCAB	
NCC(=O)N1CCC[C@H](c2ccnc(Nc3cnccn3)n2)C1	72382982	BCQDGCGAPCYINB-NSHDSACASA-N	313.365	0.675	0	40	DCAB	
CN(C)C(=O)COC[C@@]12CCC[C@@H]1CN(S(C)(=O)=O)C2	96109178	GUPIZIWYRBOETR-YPMHNXCESA-N	304.412	0.153	0	40	DCAB	
Cc1cn2c(=O)c(C(=O)NCCc3cnc[nH]3)cnc2s1	95476202	HJJLBECDHBDLFM-UHFFFAOYSA-N	303.347	0.760	0	40	DCAB	
CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3ccc(C)nc3)C[C@@H]2N1C	96182506	BUORFLIEKVPECN-MCIONIFRSA-N	302.378	0.281	0	40	DCAB	
Cc1cc(NCCNC(=O)c2cscn2)n2ncnc2n1	96448354	RVDLUCTUXGTWJS-UHFFFAOYSA-N	303.351	0.731	0	40	DCAB	
CNC(=O)c1cccc(N2CCN(C[C@@H]3CCCO3)CC2)n1	96453205	CPEQXLISHODHMM-ZDUSSCGKSA-N	304.394	0.742	0	40	DCAB	
C[C@H](Oc1ccccc1)C(=O)N1CC[C@@H](N2C(=O)CNC2=O)C1	575607314	SHZFLOBMTVVMIG-NWDGAFQWSA-N	317.345	0.607	0	40	DCAB	
O[C@H]1CCN(C2COC2)C[C@]1(O)COc1ccc(F)c(F)c1	585288141	XLKAILNXDMJSLC-GJZGRUSLSA-N	315.316	0.540	0	40	DCAB	
CC(C)CC(=O)N1CC2(CC[C@H](CNS(C)(=O)=O)CO2)C1	585104356	HQWJSDBHBAKSPA-GFCCVEGCSA-N	318.439	0.589	0	40	DCAB	
COC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OC)[C@H]1c1cccnc1	12660829	AIIYGGXNHFQOGB-ZWUHOBOKSA-N	321.329	0.467	0	40	DCAB	biogenic
COC(=O)[C@]1(C)N[C@H](c2ccccc2C)[C@H]2C(=O)N(C)C(=O)[C@@H]21	19236978	VRNUMPUGSANNOM-SFDCBXKLSA-N	316.357	0.802	0	40	DCAB	
CCCS(=O)(=O)CC(=O)N1CCC(Cn2ccnn2)CC1	154521263	CYQOFKJYMWOOLC-UHFFFAOYSA-N	314.411	0.342	0	40	DCAB	
C[C@@](O)(CN1CCC[C@@H](C(=O)N2CCOCC2)C1)C(F)(F)F	369201888	CZVCXBVJQVOHEA-DGCLKSJQSA-N	324.343	0.871	0	40	DCAB	
O=C([C@H]1CN(Cc2ccccn2)CCO1)N1CCSCC1	1888834283	UDADEGPIBDOTEQ-CQSZACIVSA-N	307.419	0.858	0	40	DCAB	
Cc1cc(N(C)C)nc(N2CCN(Cc3nnc(C)o3)CC2)n1	2087124856	GFDWLZYHPMTJNC-UHFFFAOYSA-N	317.397	0.865	0	40	DCAB	
O=C(Cn1ccc(=O)[nH]c1=O)N1CCC[C@@H]1c1cccs1	40477941	OTFWPLHOSWUHNW-SNVBAGLBSA-N	305.359	0.962	0	40	DCAB	
O=C(CN1CCC[C@H](O)C1)N1CCN(Cc2ccco2)CC1	51204682	LDLKGGYPUZUMJR-AWEZNQCLSA-N	307.394	0.381	0	40	DCAB	
Cc1nc(C)n(C[C@@H]2CCCN(C[C@H](O)Cn3cccn3)C2)n1	69847500	YEYPURWZKGMPBR-CVEARBPZSA-N	318.425	0.865	0	40	DCAB	
CCn1c(=O)n(CC(=O)NC[C@@H]2CCOC2)c2ccccc21	41370802	WLCNHHRMKPQRIJ-LBPRGKRZSA-N	303.362	0.976	0	40	DCAB	
O=C(NCCCN1CCOCC1)c1ccc2c(c1)OCCO2	23324697	ZAOIPXUZJRLFDL-UHFFFAOYSA-N	306.362	0.910	0	40	DCAB	
NC(=O)[C@H]1CCN(C(=O)[C@H]2CCCN(c3ncccn3)C2)C1	53894060	GIVLSITXVLGBBE-RYUDHWBXSA-N	303.366	0.027	0	40	DCAB	
CC(=O)N1CCCN(C(=O)c2ccc(-n3cncn3)cc2)CC1	55198981	QQHHEQLBRALLMR-UHFFFAOYSA-N	313.361	0.962	0	40	DCAB	
Cc1ccc(CN(C)C(=O)CN2CCN(C[C@H](C)O)[C@@H](C)C2)o1	106869309	ZGCXNPHCLQVQAT-KBPBESRZSA-N	323.437	0.933	0	40	DCAB	
COCCOC(=O)Cn1nnc2sc3c(c2c1=O)CCCC3	1892796	MPUSGCBAMIGJAT-UHFFFAOYSA-N	323.374	0.921	0	40	DCAB	
CC[C@@H]1CN(CCOc2ccc(S(N)(=O)=O)cc2)CCO1	27116996	IXHZFTTYPUEYTD-GFCCVEGCSA-N	314.407	0.824	0	40	DCAB	
CCN1CCC[C@H]1CNC(=O)Cn1nnc2ccccc2c1=O	44890063	PBOHKEGZDNJHSY-LBPRGKRZSA-N	315.377	0.392	0	40	DCAB	
O=C(CN1CCN(Cc2cn3ccccc3n2)CC1)NC1CC1	44871417	VTLGQOYTQGWJBC-UHFFFAOYSA-N	313.405	0.731	0	40	DCAB	
Cn1ccc(NC(=O)CCc2ccc(S(N)(=O)=O)cc2)n1	22475710	LBGFQGOZXFQXDP-UHFFFAOYSA-N	308.363	0.639	0	40	DCAB	
C[C@@H]1COCCN1C(=O)Cn1cnc2ccc(F)cc2c1=O	44912229	BHXAZQUEWAGKCS-SNVBAGLBSA-N	305.309	0.783	0	40	DCAB	
O=C(Cc1ccc(-n2cnnn2)cc1)NO[C@@H]1CCCCO1	58390643	RWEWJZAZZUDWQN-CQSZACIVSA-N	303.322	0.779	0	40	DCAB	
C[C@H]1CCCN(S(=O)(=O)NCC(C)(C)N2CCOCC2)C1	45797416	KXMJSFCJBHFMIF-ZDUSSCGKSA-N	319.471	0.664	0	40	DCAB	
Cc1cnn(C[C@H]2CN(c3ncnc4c3cnn4C)CCO2)c1	69451471	DIXCSVBAFMFCDE-GFCCVEGCSA-N	313.365	0.774	0	40	DCAB	
CC1=C(C(N)=O)[C@H](c2ccccc2)NC(SCC(N)=O)=N1	408987707	GJPUYWXWUCTVMY-LBPRGKRZSA-N	304.375	0.665	0	40	DCAB	
COc1cc(OC)c(C(=O)N2CCNC(=O)CC2)cc1OC	65903454	FNYQJDBJDGFVCY-UHFFFAOYSA-N	308.334	0.675	0	40	DCAB	
COC(=O)c1cccc(NC(=O)CN(C)S(C)(=O)=O)c1O	66635460	VPBWXYYSGMOAPM-UHFFFAOYSA-N	316.335	0.009	0	40	DCAB	
CC(C)Cc1noc(CN2CCN(CC(=O)NC3CC3)CC2)n1	96991272	BAJBOZIEJUZSGC-UHFFFAOYSA-N	321.425	0.664	0	40	DCAB	
Cc1cc([C@H]2CCCN(C(=O)CCNS(C)(=O)=O)C2)n[nH]1	84110434	BGEDFIYMMCDUOK-NSHDSACASA-N	314.411	0.363	0	40	DCAB	
Cc1nnnn1Cc1ccc(C(=O)N2CCC[C@@H](N)CC2)cc1	72150975	NSYNXHNTWAMAID-OAHLLOKOSA-N	314.393	0.983	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)N2CCN3CCC[C@@H]3C2)C[C@@H](C)O1	72277736	MEYHITQDBLVGPT-FRRDWIJNSA-N	303.428	0.120	0	40	DCAB	
CO[C@@H](C)C(=O)N1CCN([C@H](C)C(=O)NC2CCCC2)CC1	75127518	ACZKOELAEQMFCX-OLZOCXBDSA-N	311.426	0.613	0	40	DCAB	
C[C@@H](CN1CCOCC1)NC(=O)NCc1ccnc(N(C)C)c1	89900534	ZSMGPWVJUZEJSH-ZDUSSCGKSA-N	321.425	0.668	0	40	DCAB	
CC1(C)[C@@H](C(=O)O)[C@H]1C(=O)Nc1ccc(S(N)(=O)=O)cc1	71286320	FXVRDISCJQZWOV-VHSXEESVSA-N	312.347	0.629	0	40	DCAB	
CC[C@](C)(CNC(=O)CNC(=O)C(C)(C)C)N1CCOCC1	40089358	IKBHWJJEKMVCPP-MRXNPFEDSA-N	313.442	0.766	0	40	DCAB	
CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cccs1)CCO2	96049920	OAGNDFXELIMXDH-HNNXBMFYSA-N	324.402	0.838	0	40	DCAB	
COC(=O)c1ccc2nn(Cc3c(C)noc3C)c(=O)n2c1	95432562	MGUWGICTHMHUAD-UHFFFAOYSA-N	302.290	0.936	0	40	DCAB	
CC(C)NC(=O)N1C[C@H]2O[C@H](C[C@@H]2C(=O)N2CCOCC2)C1	96253255	ZCARWQHAWNVSOE-FRRDWIJNSA-N	311.382	0.053	0	40	DCAB	
COCCN1CCN(Cc2c(C)cc(OC)nc2C)CC1=O	330849914	ZYBHCQBCAOQRMG-UHFFFAOYSA-N	307.394	0.998	0	40	DCAB	
Cn1cc(N2CC[C@@]3(CCN(C(=O)[C@@H]4CCOC4)C3)C2=O)cn1	96159585	PFBGHUCAZBLPME-MLGOLLRUSA-N	318.377	0.412	0	40	DCAB	
CN(C)C(=O)N1CC[C@]2(CCC[C@@H](CNS(C)(=O)=O)O2)C1	96208044	PCQPMSKWTQEJEU-WCQYABFASA-N	319.427	0.231	0	40	DCAB	
NC(=O)c1ccnc(N2CCC[C@H](CN3CCOCC3)C2)c1	96429483	ISTRPHWXJJVNMW-CYBMUJFWSA-N	304.394	0.729	0	40	DCAB	
COC(=O)[C@@H]1[C@H](c2cccnc2)c2c(O)n[nH]c2C[C@]1(C)O	245231707	IZHULAXPISZQHL-GMXABZIVSA-N	303.318	0.739	0	40	DCAB	
COc1ccc2c(c1)cc(C(=O)N1CCNC[C@H]1C(N)=O)n2C	257278874	OEBDCTBQKIPGBN-AWEZNQCLSA-N	316.361	0.086	0	40	DCAB	
CCOCC(=O)N1C[C@@H](O)[C@H](N(CC)Cc2ccncc2)C1	257241865	HZYUFUVWMFPBAL-HUUCEWRRSA-N	307.394	0.512	0	40	DCAB	
O=C1CO[C@@H]2CCN(C(=O)CCc3ccccc3F)C[C@@H]2N1	257204187	ATLBGFPFVWNORP-UONOGXRCSA-N	306.337	0.874	0	40	DCAB	
O=S1(=O)CC[C@@H](N(Cc2cccc(F)c2)C[C@H](O)CO)C1	575421069	MWOFRYNDGRNGOG-KGLIPLIRSA-N	317.382	0.168	0	40	DCAB	
CNC(=O)C[C@@H]1CN(C(=O)Cn2ccnc2C(C)C)C[C@@H]1OC	585276460	AIMCYORHLITZAE-OLZOCXBDSA-N	322.409	0.616	0	40	DCAB	
CCn1cc2c(n1)[C@H](COC)CN(C(=O)[C@@H]1[C@H]3COC[C@H]31)C2	585111055	XWJNJHUWTZRQJI-IGQOVBAYSA-N	305.378	0.868	0	40	DCAB	
CC(C)CN1CCO[C@@H](CNC(=O)[C@@H]2CCN(C)C(=O)C2)C1	44332071	WJBKZTRALYELSX-KGLIPLIRSA-N	311.426	0.328	0	40	DCAB	
O=S(=O)(c1ccc2c(c1)CCO2)N1CC(n2nccn2)C1	1848776755	GEOFGLBNXSWDNV-UHFFFAOYSA-N	306.347	0.459	0	40	DCAB	
O=S(=O)(NCCCN1CCOCC1)c1ccccc1F	33048000	XWGRBMNDCKUHJG-UHFFFAOYSA-N	302.371	0.826	0	40	DCAB	
CC(=O)NCC(=O)N1CCC(O)(COc2ccccc2)CC1	2037905620	RGMBLBROUIWXMU-UHFFFAOYSA-N	306.362	0.555	0	40	DCAB	
Cc1ncoc1C(=O)N1CCO[C@]2(CCCCN(C)C2=O)C1	2037984882	QJTQZXXGQQWNCO-OAHLLOKOSA-N	307.350	0.837	0	40	DCAB	
COC(=O)C1=NN[C@@]2(CC(=O)N(c3ccc(Cl)cc3)C2=O)C1	507248	ZRRPDEBQUBBBAS-CQSZACIVSA-N	321.720	0.864	0	40	DCAB	
O=C(CN1CCOc2ccccc21)N[C@@H]1CCS(=O)(=O)C1	30594343	JGDLCAHUKQZSTM-LLVKDONJSA-N	310.375	0.189	0	40	DCAB	
CC(C)[C@H](NC(=O)CN1CCN(c2ccccn2)CC1)C(=O)O	32077298	VNECGDXUFNPBGK-HNNXBMFYSA-N	320.393	0.429	0	40	DCAB	
COc1cccc(NC(=O)CN2C(=O)C(=O)N(C3CC3)C2=O)c1	32689075	GAXNDYMNJOJBMY-UHFFFAOYSA-N	317.301	0.587	0	40	DCAB	
Cc1nc(C)n(C[C@H]2CCCN(CC(=O)N3CCOCC3)C2)n1	69846236	FEXSPIZJVZQLQL-HNNXBMFYSA-N	321.425	0.466	0	40	DCAB	
CCNC(=O)c1ccc2c(c1)nc1n2CCN(C[C@H](C)O)C1	23411523	OHQNHXYWDKCMEJ-NSHDSACASA-N	302.378	0.982	0	40	DCAB	
O=C1c2ccccc2C(=O)N1N1C(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O	104157014	JGECWOMUNUZZSY-FIQHERPVSA-N	312.281	0.360	0	40	DCAB	
CCc1nnc(CN2CCO[C@H](CNc3cccnn3)C2)o1	76049855	XEIXBEPUJRGXRA-LLVKDONJSA-N	304.354	0.735	0	40	DCAB	
CS(=O)(=O)N1CCCC[C@H]1C(=O)NCCc1ccccn1	44870197	OSQILRUQJSIQTF-ZDUSSCGKSA-N	311.407	0.554	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1cn(Cc2ccccc2)nn1	44896352	OLQGDVFASWWDAH-GFCCVEGCSA-N	320.374	0.243	0	40	DCAB	
C[C@H](C(=O)NCc1ccccc1Cn1cccn1)S(C)(=O)=O	44936414	IVDKXEVMVJTWAL-GFCCVEGCSA-N	321.402	0.981	0	40	DCAB	
CN(CCCNC(=O)c1cnc2ccccc2n1)S(C)(=O)=O	44919135	MUPWEWNLTROJNW-UHFFFAOYSA-N	322.390	0.641	0	40	DCAB	
O=C(NC[C@@H]1Cc2ccccc2O1)N[C@@H]1CCCCNC1=O	45666630	UFRCIQDWHGADMB-QWHCGFSZSA-N	303.362	0.958	0	40	DCAB	
CC(C)C[C@H]1NC(=O)N(CC(=O)NC(=O)NC(C)(C)C)C1=O	3596935	ILFHKOPAJPERNK-SECBINFHSA-N	312.370	0.577	0	40	DCAB	
COc1ccc(CN2C(=S)N[C@H]3CS(=O)(=O)C[C@@H]32)cc1	13692410	IJCAPWMYIMIKMW-RYUDHWBXSA-N	312.416	0.551	0	40	DCAB	
CN(CC(=O)Nc1cc(C(F)(F)F)no1)S(C)(=O)=O	81741978	ZQWACPSSVBLZEH-UHFFFAOYSA-N	301.246	0.523	0	40	DCAB	
COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C=O)CC1	5427618	WTYDKTSLGJMHDY-AWEZNQCLSA-N	319.361	0.254	0	40	DCAB	
OCCN(CCO)C[C@@H](O)COCc1ccccc1Cl	5771225	MTHMZXBQXIZZRV-CYBMUJFWSA-N	303.786	0.504	0	40	DCAB	
Cc1ccc(CN(C)C(=O)CN[C@H]2CCc3ncnn3C2)o1	69922829	LOTWEBLCTJURAH-LBPRGKRZSA-N	303.366	0.743	0	40	DCAB	
Cc1cc(C)n2nc(C)c(C(=O)NC[C@@H]3COCCO3)c2n1	84109757	ACMFKPLYDXZBAE-GFCCVEGCSA-N	304.350	0.800	0	40	DCAB	
O=C(CNC(=O)[C@@H]1CCCN1)Nc1ccc(-n2cccn2)cc1	70816731	GEGQYAIFOWQNRG-AWEZNQCLSA-N	313.361	0.679	0	40	DCAB	
COC(=O)N1CC[C@H](NC(=O)c2ccc(-n3cnnn3)cc2)C1	72297584	KHRWAXWGSPOVAT-NSHDSACASA-N	316.321	0.233	0	40	DCAB	
O=C1CNC(=O)N1CCN1CCC[C@@H](c2noc(C3CC3)n2)C1	72299886	YYXHPDOSYDEUHP-LLVKDONJSA-N	319.365	0.678	0	40	DCAB	
CN(C)C(=O)CNC(=O)[C@H]1CSCN1C(=O)C1CCCC1	71880132	GJAPKKDWBRQDGD-LLVKDONJSA-N	313.423	0.283	0	40	DCAB	
O=C(CN1CCCS(=O)(=O)CC1)NCc1ccccc1F	71893665	XSVMYBHXKHQYHO-UHFFFAOYSA-N	314.382	0.562	0	40	DCAB	
CC(CO)(CO)NC(=O)[C@H]1CCCN(Cc2ccccc2)C1	97373270	BHBQKWSZBAXXRW-HNNXBMFYSA-N	306.406	0.758	0	40	DCAB	
Cc1cc(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)n(C)n1	95402816	IFHXTPQYGZEEKQ-UHFFFAOYSA-N	316.317	0.795	0	40	DCAB	
CN1C[C@H](C(=O)N2CCN(c3ccncc3Cl)CC2)CC1=O	95437779	NXOARYIPTJNXDB-LLVKDONJSA-N	322.796	0.862	0	40	DCAB	
CN1CCN(CC(=O)NCc2cccc3cccnc23)CC1=O	95942148	MHDBZXSSQOHKSK-UHFFFAOYSA-N	312.373	0.625	0	40	DCAB	
C[C@H](CC(=O)Nc1ccn([C@@H]2CCNC2)n1)C1CCNCC1	548345533	ZTFOYZZWQFVXOI-TZMCWYRMSA-N	305.426	1.382	0	40	DCAB	
C/C=C\Cn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C	33926688	VPBWGXVDCJZWOM-ARJAWSKDSA-N	303.366	0.990	0	40	DCAB	
Cc1nc([C@H]2CCCN(S(=O)(=O)c3cn(C)cn3)C2)no1	72364511	ZBROUOKKUSYJNK-JTQLQIEISA-N	311.367	0.680	0	40	DCAB	
CCOC(=O)[C@]1(N)[C@H](c2cccc(F)c2)[C@@H]1S(C)(=O)=O	218439768	BIINAQGFEZBBNM-MDZLAQPJSA-N	301.339	0.597	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H](C(=O)OCCn2cccn2)C1	78442274	YRMDMGXZQFXCIQ-LLVKDONJSA-N	301.368	0.098	0	40	DCAB	
Cn1ccc(C(=O)NCC(=O)Nc2nnc(C3CC3)s2)n1	96192628	ZGLSIBAGIQVHNF-UHFFFAOYSA-N	306.351	0.518	0	40	DCAB	
O=C(NC1CCC1)[C@H]1C[C@]12CCN(C(=O)c1ccnnc1)C2	96075903	AMDRIKCRCPFIQB-CJNGLKHVSA-N	300.362	0.998	0	40	DCAB	
O=C(O)CN1CCOC[C@]2(C[C@H](CNc3ccccn3)CO2)C1	96078541	VPCCKQLHEIVFQD-CJNGLKHVSA-N	321.377	0.686	0	40	DCAB	
O=S(=O)(NC[C@H]1Cn2nnc(-c3ccoc3)c2CO1)C1CC1	96199215	IBCSLIXUISOOGL-JTQLQIEISA-N	324.362	0.519	0	40	DCAB	
COC[C@@H]1CCS(=O)(=O)C12CN(C(=O)Cc1ccccn1)C2	247849876	OJKIONXGTOMJJK-LBPRGKRZSA-N	324.402	0.286	0	40	DCAB	
Cc1nc(O)cc([C@@H]2CN(C(=O)C3CCOCC3)CCO2)n1	257212170	CCFHSYMNGJUJMU-ZDUSSCGKSA-N	307.350	0.817	0	40	DCAB	
O=S(=O)(c1cccnc1)N1CCO[C@H](c2cnccn2)C1	257228661	FUTJXXYXDOFBID-ZDUSSCGKSA-N	306.347	0.634	0	40	DCAB	
Cc1cc(C)nc([C@@H]2CCN(CC(=O)N3CCOCC3)C2)n1	257289246	PXSQYVGBNFJZBQ-CQSZACIVSA-N	304.394	0.742	0	40	DCAB	
Cc1c[nH]c([C@H]2CCCN2C(=O)CN2C(=O)NC(C)(C)C2=O)n1	257222746	DUNWPOWJURFUBR-SNVBAGLBSA-N	319.365	0.712	0	40	DCAB	
CC(=O)N1CCN(C(=O)Cc2ccsc2)C[C@H](C(N)=O)C1	257301174	RXHMDAXZSKEBOH-GFCCVEGCSA-N	309.391	0.083	0	40	DCAB	
CSC[C@](C)(O)CNS(=O)(=O)c1c(C)nn(C)c1C	96025974	ZIQVOTAOCTUVHW-LLVKDONJSA-N	307.441	0.429	0	40	DCAB	
CN(C)C(=O)[C@@H]1CN(C(=O)c2cccc(O)c2)Cc2ccnn21	575406935	YKKNGXSKMZJSPR-AWEZNQCLSA-N	314.345	0.874	0	40	DCAB	
O=C(NC[C@@H]1COC[C@@H](O)[C@H]1O)C1(c2ccccc2)CCCC1	585286498	ZAZZNUYRKGRBAR-BMFZPTHFSA-N	319.401	0.983	0	40	DCAB	
COC[C@H]1Cc2c(ncn2C)CN1S(=O)(=O)c1cccnc1	585094869	RAFKSUQABQATGF-LLVKDONJSA-N	322.390	0.577	0	40	DCAB	
COCCn1c(NC2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C	48990298	ZVJSBDLVHPQFAX-UHFFFAOYSA-N	321.381	0.814	0	40	DCAB	
O=C(NCCn1cccnc1=O)c1cccc(-n2cccn2)c1	828172116	NYXVIDUHSNJLQB-UHFFFAOYSA-N	309.329	0.859	0	40	DCAB	
COCc1cn(C[C@H]2OC[C@H](O)[C@H]2NCc2ccccc2)nn1	1549159164	GDXCNNQOHLDSLB-ARFHVFGLSA-N	318.377	0.343	0	40	DCAB	
C[C@]1(c2n[nH]cc2S(C)(=O)=O)CCCN(CC(=O)O)C1	1848355279	XHIBPMUPWQSYTH-LBPRGKRZSA-N	301.368	0.251	0	40	DCAB	
Cc1cnccc1CN1CCO[C@@]2(COCC(=O)N(C)C2)C1	2037980953	OKURVBLAWILRGI-MRXNPFEDSA-N	305.378	0.450	0	40	DCAB	
Cc1nccc(C(=O)N2CC[C@@]3(COCC(=O)N(C)C3)C2)n1	2037985036	VXAZCFUSGDRARF-HNNXBMFYSA-N	304.350	0.106	0	40	DCAB	
CC(=O)N1CC[C@]2(C1)CN(c1ccsc1)C(=O)CN2C(C)=O	2055812426	RFPWISCYVCFRLR-HNNXBMFYSA-N	321.402	0.934	0	40	DCAB	
CCOC(=O)C1=NO[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12	100165781	IQTJYXGILGFVMQ-CMPLNLGQSA-N	318.285	0.503	0	40	DCAB	
CCN(Cc1ccco1)[C@@H](C)C(=O)N[C@@H]1CCS(=O)(=O)C1	40540553	YGXVLEKWKBDJKM-NWDGAFQWSA-N	314.407	0.793	0	40	DCAB	
CCc1nnc(NC(=O)CCC(=O)N2CCC[C@@H](O)C2)s1	1223952	JOGFLDWMEXQVGB-SECBINFHSA-N	312.395	0.803	0	40	DCAB	
Nc1cc(N)nc(SCC(=O)NC(=O)NC2CCCC2)n1	3524593	GZLKESNNXUJBBF-UHFFFAOYSA-N	310.383	0.502	0	40	DCAB	
C[C@@H](NC(=O)c1cccc(C(=O)N[C@H](C)C(=O)O)c1)C(=O)O	5920497	LHKRKQPIFWIFHX-HTQZYQBOSA-N	308.290	0.092	0	40	DCAB	
COc1ccc(S(N)(=O)=O)cc1C(=O)NCc1cccnc1	8389431	VUQCSEJBYVSVQG-UHFFFAOYSA-N	321.358	0.668	0	40	DCAB	
COC(=O)c1ccc(NC(=O)CN2CCC(C(N)=O)CC2)cc1	9067020	BYDXNVJZUCLSIZ-UHFFFAOYSA-N	319.361	0.609	0	40	DCAB	
COc1ccc(S(=O)(=O)NCCn2ncccc2=O)cc1C	11856344	ODJUUCXGDGXGQP-UHFFFAOYSA-N	323.374	0.539	0	40	DCAB	
CC1(C)[C@]2(C(=O)NCCCN3CCOCC3)CC[C@@]1(C)C(=O)O2	20327605	KOAGUSIWENDLRO-DLBZAZTESA-N	324.421	0.947	0	40	DCAB	
COC(=O)C[C@H]1C(=O)NCCN1C(=O)c1cc(F)cc(F)c1	25021001	FDTYHWCGAUDHLP-NSHDSACASA-N	312.272	0.469	0	40	DCAB	
COc1ccc(NC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)cn1	25896947	PFIUJVXRHPDKQJ-SNVBAGLBSA-N	313.379	0.700	0	40	DCAB	
O=C(NCc1ccccc1OC(F)(F)F)[C@H]1C[C@@H](O)CN1	40855956	OVIRACXPWNSNHH-NXEZZACHSA-N	304.268	0.924	0	40	DCAB	
CS(=O)(=O)c1ccccc1C(=O)NCCCn1cncn1	41862445	GPYGRYSEUMTCQZ-UHFFFAOYSA-N	308.363	0.502	0	40	DCAB	
CC(C)[C@@H](CNC(=O)CNC(=O)C(C)(C)C)N1CCOCC1	42028567	IBSAJBPUBDATIQ-CYBMUJFWSA-N	313.442	0.622	0	40	DCAB	
O=C(NCc1cccnc1-n1cccn1)[C@@H]1CCS(=O)(=O)C1	44918798	YBAIUHOIJLNMLQ-GFCCVEGCSA-N	320.374	0.318	0	40	DCAB	
CNC(=O)NC(=O)CNc1cc(C(=O)OC)c(F)cc1F	45096458	KRXUWQNDRNUBGY-UHFFFAOYSA-N	301.249	0.619	0	40	DCAB	
C[C@]12CCC(=O)N1[C@@H](C(=O)NCCCn1cccn1)CS2	45936227	GSWVBXSZXAXAGA-RISCZKNCSA-N	308.407	0.843	0	40	DCAB	
COc1cccc(-c2nnn(C[C@@H](O)CN3CCOCC3)n2)c1	48368702	OBQUDZGJCUGZSU-ZDUSSCGKSA-N	319.365	0.042	0	40	DCAB	
C[C@@H]1CCc2[nH]c(=O)c(C(=O)NCCN3CCOCC3)cc2C1	49551297	GQNHSSMLHKJAGQ-GFCCVEGCSA-N	319.405	0.562	0	40	DCAB	
NC(=O)CC1CCN(S(=O)(=O)N2CCCCCC2)CC1	56089042	IOLGWJMOSFEQCI-UHFFFAOYSA-N	303.428	0.695	0	40	DCAB	
CCS(=O)(=O)N1CCC(C(=O)Nc2c[nH]ccc2=O)CC1	58363628	GZPLBNJDIANYBF-UHFFFAOYSA-N	313.379	0.375	0	40	DCAB	
Cc1cn2c(n1)CC[C@H](NC(=O)c1cccnc1-n1cncn1)C2	65457349	MCQKQNISOCCABA-LBPRGKRZSA-N	323.360	0.912	0	40	DCAB	
CCc1nc2n(n1)C[C@@H](NCC(=O)NCc1ccco1)CC2	69621328	JMYWHCLYEBTKFC-NSHDSACASA-N	303.366	0.654	0	40	DCAB	
CCCCN(CCO)CC(=O)N1CCC[C@H](C(=O)OCC)C1	70947303	GQDJVQRMXWKTEW-AWEZNQCLSA-N	314.426	0.883	0	40	DCAB	
Cc1cccc(N2CCN(C(=O)c3n[nH]c(O)n3)[C@@H](C)C2)n1	72285290	AWFHODQSMKMFFX-JTQLQIEISA-N	302.338	0.565	0	40	DCAB	
CNC(=O)[C@@H]1CCCN1C(=O)NCc1ccc2c(c1)OCO2	78716666	IPLPRBWZVZJIMH-NSHDSACASA-N	305.334	0.835	0	40	DCAB	
Cc1ccc(C)c(CC(=O)NC[C@@H](O)CN2CCCC2=O)c1	78995036	OGDWSRHAOWDQJD-OAHLLOKOSA-N	304.390	0.945	0	40	DCAB	
CN(CCNS(C)(=O)=O)C(=O)[C@]1(C)CC1(Cl)Cl	79096063	PUDPACIXJYSAHR-QMMMGPOBSA-N	303.211	0.578	0	40	DCAB	
CCCc1noc(CN2CC[C@]3(C2)NC(=O)N(C(C)C)C3=O)n1	84759053	FNRBQEFHKRKTOD-OAHLLOKOSA-N	321.381	0.927	0	40	DCAB	
COC(=O)[C@@H](O)CNS(=O)(=O)c1ccc(Cl)cc1F	95449595	DWIWTYPSOJTZEB-QMMMGPOBSA-N	311.718	0.291	0	40	DCAB	
C1CO[C@H](CN2CCO[C@H]3CN(CC4CCOCC4)C[C@H]32)C1	96054352	MFQOTAOBRCQAAJ-BBWFWOEESA-N	310.438	0.977	0	40	DCAB	
O=C(N[C@H]1CN([C@H]2CCOC2)[C@@H]2CCCO[C@H]12)c1cnccn1	96186919	YAOSXJKLYJVNTR-SPWCGHHHSA-N	318.377	0.227	0	40	DCAB	
CCOC(=O)Cn1c(=N)sc2cc(S(N)(=O)=O)ccc21	100968696	ZNHNPJXIHAHVOU-UHFFFAOYSA-N	315.376	0.393	0	40	DCAB	
CN1CCO[C@H](CNC[C@@H](O)COCc2cccs2)C1	106908574	QUTUCJYCYRROIV-CHWSQXEVSA-N	300.424	0.546	0	40	DCAB	
CO[C@@H](C)CS(=O)(=O)Nc1ccc(N2CCNC2=O)cc1	252511325	ZYODJWBJLZCTMR-JTQLQIEISA-N	313.379	0.993	0	40	DCAB	
O=C(Cc1ccsc1)N1CC[C@](O)(CN2CCOCC2)C1	257203571	AQSFCTBFNDSYIJ-HNNXBMFYSA-N	310.419	0.586	0	40	DCAB	
COc1ccccc1[C@@H]1CNCCN1C(=O)CN1CCCC1=O	257230788	GDXRGKZSMQMANT-AWEZNQCLSA-N	317.389	0.791	0	40	DCAB	
C[C@]12CCCN(C(=O)CN3CCOCC3)[C@H]1CCCC(=O)N2	257303431	SHFVECDUQXYJLX-BBRMVZONSA-N	309.410	0.368	0	40	DCAB	
COc1ccc(NC(=O)c2nnc3n2C[C@@H]2CNC[C@@H]2C3)cc1	306134715	NVVDWAXGKYUTEX-QWRGUYRKSA-N	313.361	0.931	0	40	DCAB	
O=C(CNCC(F)(F)F)N1CCC[C@@H]1c1ccc(O)nn1	530076154	NPVREFRJDSRXPD-SECBINFHSA-N	304.272	0.998	0	40	DCAB	
CN(C)CC(=O)N1CCO[C@](CO)(Cc2ccc(F)cc2)C1	585268849	ARPOKMSCQOOGIC-MRXNPFEDSA-N	310.369	0.520	0	40	DCAB	
COc1cc(C(=O)N2CCc3nc(C(N)=O)sc3CC2)on1	1565553785	IZRQBJAYVVQOTM-UHFFFAOYSA-N	322.346	0.480	0	40	DCAB	
Cn1cnc(C(=O)N2CC3(C[C@H](N4CCOCC4)CS3)C2)c1	2056224772	VFDQQQDIOULMAX-LBPRGKRZSA-N	322.434	0.452	0	40	DCAB	
Cc1cc(N(C)C)nc(N2CCN(Cc3ncnn3C)CC2)n1	2086882952	DIYRMHAUJNOFRE-UHFFFAOYSA-N	316.413	0.302	0	40	DCAB	
CCN=c1ccnc(N2CCN([C@H]3CCCC[C@H]3O)CC2)[nH]1	2087122757	QPQKXTZONJQCCI-UONOGXRCSA-N	305.426	0.756	0	40	DCAB	
CC(C)OCCCNC(=O)C1=NN(c2ccccc2)C(=O)CN1	32669711	CXFGHZBWRGCFGE-UHFFFAOYSA-N	318.377	0.868	0	40	DCAB	
COc1ccc(S(=O)(=O)NCC(=O)NC(C)(C)C)cc1	6298388	YBKDIBPSHBUEOP-UHFFFAOYSA-N	300.380	0.888	0	40	DCAB	
O=C(NCc1ccco1)[C@@H]1CCCN1C(=O)c1ccc(=O)[nH]c1	75675159	MKNOAYOTPHZRNN-ZDUSSCGKSA-N	315.329	0.889	0	40	DCAB	
Cc1cc(OCC(=O)N2C[C@@H](N3CCOCC3)[C@H](C)C2)no1	76053945	QBFQAGYRNUJDKE-DGCLKSJQSA-N	309.366	0.541	0	40	DCAB	
NC(=O)c1ccc(NC(=O)Cc2ccc(-n3cnnn3)cc2)cc1	47439990	XTYPWMSGHJRQCD-UHFFFAOYSA-N	322.328	0.942	0	40	DCAB	
Cc1ccc(SCCN[C@H]2CS(=O)(=O)C[C@H]2O)cc1	23624167	PRJIALPVMFQWQR-QWHCGFSZSA-N	301.433	0.835	0	40	DCAB	
CCC(=O)c1ccc(OC[C@H](O)CN2C(=O)CN(C)C2=O)cc1	44871039	KXIPDUZAQUOXMZ-GFCCVEGCSA-N	320.345	0.913	0	40	DCAB	
O=C1CN(CC(=O)Nc2cccc(N3CCCC3=O)c2)CCN1	10225227	LRVXVBLVBUTNNC-UHFFFAOYSA-N	316.361	0.184	0	40	DCAB	
CN(C)[C@H](CNC(=O)N[C@H]1CCS(=O)(=O)C1)c1ccco1	48261381	HCRBONQYZXICIS-WDEREUQCSA-N	315.395	0.369	0	40	DCAB	
CCN1CCC[C@H]1CNC(=O)c1nc2nc(C)cc(C)n2n1	48303816	SWPURSLAKUHJLA-LBPRGKRZSA-N	302.382	0.955	0	40	DCAB	
CCN1CCN(C(=O)[C@H](C)N[C@H](C)[C@@H](C)n2cccn2)CC1	69920210	FLKSVLMKQYOMQB-QLFBSQMISA-N	307.442	0.975	0	40	DCAB	
CC(=O)N1CCCN(C(=O)NCCCc2cn[nH]c2C)CC1	65585857	HWHIDSLAAWQXJR-UHFFFAOYSA-N	307.398	0.915	0	40	DCAB	
Cc1nnnn1-c1ccc(F)c(NS(=O)(=O)c2cn[nH]c2)c1	69743097	NGLHILSATCXJEF-UHFFFAOYSA-N	323.313	0.634	0	40	DCAB	
NC(=O)C1CCN([C@H]2CC(=O)N(Cc3ccccc3)C2=O)CC1	18240840	OQUXNYAJNVPOOX-AWEZNQCLSA-N	315.373	0.511	0	40	DCAB	
CC/C=C(\C)C(=O)N1CCN(CCN2C(=O)CCC2=O)CC1	96294925	WOFJZHCEETVVGF-YIXHJXPBSA-N	307.394	0.636	0	40	DCAB	
CCc1nc2n(n1)C[C@H](NC[C@@H](O)COCc1ccco1)CC2	71876946	FPIFAHXMULPSLL-CHWSQXEVSA-N	320.393	0.916	0	40	DCAB	
C[C@H](O)CN1CCN([C@H](C(=O)N(C)C)c2ccccc2)CC1	71877429	LRYZNOTXXUKNOG-HOCLYGCPSA-N	305.422	0.814	0	40	DCAB	
CC[C@@H]1CN(CCCS(=O)(=O)N(C)C)CCN1C[C@@H](C)O	72279808	LBKJNKXHPIISDR-ZIAGYGMSSA-N	321.487	0.045	0	40	DCAB	
COc1ccc2c(c1OC)C(=O)O[C@H]2NCCN1CCNCC1	20227231	RXGYTNMLKFQHHU-OAHLLOKOSA-N	321.377	0.368	0	40	DCAB	
C[C@H](Cn1cccn1)C(=O)N1CCC(n2cc(CO)nn2)CC1	23505204	YIXSTWYQACYXHJ-GFCCVEGCSA-N	318.381	0.467	0	40	DCAB	
Cc1ccc(-n2nc(C)c(C(=O)N(C)CC(N)=O)n2)c(C)c1	60564911	QXUWGHZOVJAVNG-UHFFFAOYSA-N	301.350	0.750	0	40	DCAB	
N=C(N)NCCC[C@H](N)C(=O)C[C@@H](Cc1ccccc1)C(=O)O	1607830	FQRLGZIGRMSTAX-OLZOCXBDSA-N	320.393	0.480	0	40	DCAB	biogenic
CCCCC(=O)N(CCC(=O)OC)[C@@H]1CCS(=O)(=O)C1	32641453	XULDADUZTKZITH-LLVKDONJSA-N	305.396	0.755	0	40	DCAB	
CS(=O)(=O)NCCCNS(=O)(=O)c1ccc(F)cc1	32771352	VCTXBPVBZRHAFB-UHFFFAOYSA-N	310.372	0.043	0	40	DCAB	
CC(C)C[C@H]1C(=O)NCCN1C(=O)c1ccc2[nH]nnc2c1	188976519	MIGRUNLADNHKEL-ZDUSSCGKSA-N	301.350	0.945	0	40	DCAB	
COCCN1CCN(S(=O)(=O)C2CC2)Cc2cccnc21	96060943	MRXCCWOJOVHWAE-UHFFFAOYSA-N	311.407	0.842	0	40	DCAB	
Cc1ccc(N[C@H]2CO[C@]3(CCN(S(C)(=O)=O)C3)C2)nn1	96072796	LPKKAELAUCTFLS-DGCLKSJQSA-N	312.395	0.390	0	40	DCAB	
CCS(=O)(=O)N1CC[C@H]2[C@@H]1CCC(=O)N2Cc1cccnc1	96186364	MGTYHCNPLYXPBC-KBPBESRZSA-N	323.418	0.997	0	40	DCAB	
CC(C)NC(=O)N1CCc2ncc(CN3CCOCC3)n2CC1	96196921	UUNJQKZKYTYOQY-UHFFFAOYSA-N	321.425	0.691	0	40	DCAB	
CC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1ccccn1)CO2	96221186	VSWHEZPUPKBZEC-ZDUSSCGKSA-N	303.362	0.981	0	40	DCAB	
O=C(NCc1ccccc1CN1CC[C@H](O)C1)c1cnccn1	97237870	NYRGTESWVYFOAC-HNNXBMFYSA-N	312.373	0.973	0	40	DCAB	
O=C([C@@H]1COC[C@H]2CN(c3ccncn3)C[C@@H]12)N1CCCCO1	97953323	PIXQMNKSAWSDCL-MGPQQGTHSA-N	318.377	0.729	0	40	DCAB	
COCC(=O)N1CCC[C@]2(CCN(c3cncnc3)C2=O)C1	96048728	ZZOXFLVJGLLJQC-HNNXBMFYSA-N	304.350	0.469	0	40	DCAB	
CN(C)C(=O)COC[C@H]1CN(C2CCC2)Cc2nnn(C)c21	96198577	WTTBAKAOTXHHMF-LLVKDONJSA-N	307.398	0.372	0	40	DCAB	
CC(=O)NCc1ccnc([C@@H]2CCCN2C(=O)CN(C)C)n1	257223216	DWKFCQCOSFAINS-ZDUSSCGKSA-N	305.382	0.338	0	40	DCAB	
CN1CCN(C(=O)C2(c3ccccc3F)CC2)C[C@H](C(N)=O)C1	257283514	OYQZODZCNVYQIZ-GFCCVEGCSA-N	319.380	0.733	0	40	DCAB	
CNC(=O)[C@]1(C)CN(C(=O)c2cc(C(C)(C)C)n[nH]2)CCO1	257314464	UXCKTKPNJITDJK-HNNXBMFYSA-N	308.382	0.684	0	40	DCAB	
Nc1cc(CC[C@H]2CN(C(=O)c3ccnnc3)CCO2)ccn1	257216627	CVLCLUCKNBZSHC-AWEZNQCLSA-N	313.361	0.928	0	40	DCAB	
C[C@H](NC(=O)c1ccsc1)C(=O)N1CCS(=O)(=O)CC1	264197132	TUGFUNYINXYXCU-VIFPVBQESA-N	316.404	0.123	0	40	DCAB	
CCc1nnc(NC(=S)NC[C@H]2CCS(=O)(=O)C2)s1	575421995	KFCUFSDQWAEOKW-SSDOTTSWSA-N	320.465	0.822	0	40	DCAB	
CNC(=O)C[C@H]1CN(S(=O)(=O)C(C)C)Cc2ccnn21	575406749	RTZCYIAINIRUSA-NSHDSACASA-N	300.384	0.114	0	40	DCAB	
CO[C@H]1CN(C(=O)/C=C/c2cnn(C)c2)C[C@@H]1CC(=O)N(C)C	585289106	DUXWPJFMSZVWLM-BEVHLOIGSA-N	320.393	0.385	0	40	DCAB	
Cn1ccnc1CN1CCC[C@]2(C1)CN(c1ncccn1)C2=O	585099327	FGUZZTGQPGMIQQ-INIZCTEOSA-N	312.377	0.839	0	40	DCAB	
Cc1cc(CN2CCN(C(=O)[C@@H]3CCN(C)C(=O)C3)CC2)on1	44402848	GBNSQZGIGCWGGH-CYBMUJFWSA-N	320.393	0.496	0	40	DCAB	
C[C@H](C(N)=O)S(=O)(=O)Cc1csc(-c2cnn(C)c2)n1	49458694	TZUBEEFUEGSQRW-SSDOTTSWSA-N	314.392	0.332	0	40	DCAB	
O=C(NCCS(=O)(=O)Cc1ccccc1)c1ccc(=O)[nH]c1	52846130	IEJPFEFANMFCBG-UHFFFAOYSA-N	320.370	0.720	0	40	DCAB	
O=C(/C=C\c1cccc(Br)c1)NC[C@@H](O)CO	16980609	YJVWNLQLTQRMHA-DOGVGXBMSA-N	300.152	0.932	0	40	DCAB	
O=C1CN(C2CCN(c3ccncn3)CC2)C(=O)N1C1CC1	1888843566	AGJCWQSOAIUFCB-UHFFFAOYSA-N	301.350	0.872	0	40	DCAB	
CCNC(=O)c1cccc(NC(=O)CN(CC(N)=O)C(C)C)c1	31345871	XMARLOCFCYUJMM-UHFFFAOYSA-N	320.393	0.571	0	40	DCAB	
NS(=O)(=O)c1ccc(Br)c(C(=O)N2CCC2)c1	32780916	XQWWXDHMMYDSFG-UHFFFAOYSA-N	319.180	0.942	0	40	DCAB	
CCc1[nH]nc(C(=O)NC[C@@H]2COC[C@@H](OC)[C@H]2OC)c1C	2037961640	NPVFAIPIQDJYBV-QKCSRTOESA-N	311.382	0.687	0	40	DCAB	
CC(C)N1CC2(CN(C(=O)c3ncn(C)n3)C2)c2nccnc21	1565556637	OKUKYFGZQPKLBO-UHFFFAOYSA-N	313.365	0.227	0	40	DCAB	
Cn1cc(N2C[C@]3(CCN(C(=O)[C@H]4CCOC4)C3)CC2=O)cn1	1565551191	NJNDMKHTLUPXRO-BLLLJJGKSA-N	318.377	0.412	0	40	DCAB	
NC(=O)C1CCN(C(=O)CS(=O)(=O)Cc2ccccc2)CC1	40496818	ZZOCBOPQCQEPIU-UHFFFAOYSA-N	324.402	0.325	0	40	DCAB	
CC(C)COc1ccc(C(=O)N2CCO[C@H](C(N)=O)C2)cn1	50845364	UGOSWYKBXRCCKP-LBPRGKRZSA-N	307.350	0.443	0	40	DCAB	
NC(=O)[C@@H]1CC(C(=O)Nc2cn[nH]c2)=NN1c1ccc(F)cc1	40512212	NEBQGGCMKJZKIP-LBPRGKRZSA-N	316.296	0.608	0	40	DCAB	
COC(=O)CCN[C@@H](C(=O)O)C(C)(C)SCCC(=O)OC	2045136	XNQGQKYMHGYJAG-NSHDSACASA-N	321.395	0.667	0	40	DCAB	
CC(=O)N1CCC[C@H]1C(=O)O[C@@H](C)C(=O)Nc1cc(C)on1	32776134	QJMYSPDRANPZME-ONGXEEELSA-N	309.322	0.864	0	40	DCAB	
CC(=O)N1CCC[C@@H]1C(=O)O[C@@H](C)C(=O)Nc1cc(C)on1	32776136	QJMYSPDRANPZME-GXSJLCMTSA-N	309.322	0.864	0	40	DCAB	
C[C@@H](OC(=O)[C@H]1CCCO1)C(=O)Nc1ccc(C(N)=O)cc1	7034044	JANBPAHONQPWCG-BXKDBHETSA-N	306.318	0.835	0	40	DCAB	
O=C1CCC(C(=O)OCN2C(=O)c3ccccc3C2=O)=NN1	8040214	ZWYVJEBSHJZQNQ-UHFFFAOYSA-N	301.258	0.049	0	40	DCAB	
COc1ccc(C(=O)OCC(=O)N2CCCC[C@H]2C(N)=O)cn1	8515970	AIMZNCWKVXLCMW-NSHDSACASA-N	321.333	0.113	0	40	DCAB	
CN1C(=O)NC2(CCN(C(=O)c3ccc(F)cc3)CC2)C1=O	8769331	IQXXFLKIRMADPM-UHFFFAOYSA-N	305.309	0.982	0	40	DCAB	
C[C@@H](O)CN1CCN(C(=O)c2cc3ccccc3[nH]c2=O)CC1	75602875	JYMHXDAQCIMWAY-GFCCVEGCSA-N	315.373	0.667	0	40	DCAB	
C[C@@H](NC(=O)NC[C@@H](O)COc1ccccc1)c1nncn1C	46963171	VAZFPDPJCRIFGM-VXGBXAGGSA-N	319.365	0.615	0	40	DCAB	
CS(=O)(=O)NC1CC2(CCN(C(=O)c3cncnc3)C2)C1	108524407	BADYURVLYADRTD-UHFFFAOYSA-N	310.379	0.021	0	40	DCAB	
C[C@H]1CN([C@H](C)CNC(=O)Cn2ccccc2=O)C[C@@H](C)O1	106056171	BGYWMPQCKDNNIW-MCIONIFRSA-N	307.394	0.462	0	40	DCAB	
CN(C)C(=O)Cn1cnc(NC(=O)CCc2ccsc2)n1	76041041	WETGFLUSLXNGHR-UHFFFAOYSA-N	307.379	0.999	0	40	DCAB	
C[C@H](Cn1cccn1)NC(=O)c1cccnc1N1CCOCC1	44951849	RIMPKAZOUKQQEI-CYBMUJFWSA-N	315.377	0.933	0	40	DCAB	
Cc1ccc(NC(=O)C[C@H](C(=O)O)N2CCNCC2)cc1C	22466426	VHZXEKSUYFJPQQ-CQSZACIVSA-N	305.378	0.990	0	40	DCAB	
CC(C)CC(=O)NCCC(=O)N1CCN(c2ncccn2)CC1	69326436	JZXGJOKAYPWXLQ-UHFFFAOYSA-N	319.409	0.678	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N[C@@H](C)c1ccccc1	13581989	AJWUINJMCUABBG-QMMMGPOBSA-N	309.347	0.411	0	40	DCAB	
COC(=O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1	6052072	JTWYPNOWQYYELW-MWLCHTKSSA-N	319.766	0.637	0	40	DCAB	
Cc1noc2ncc(C(=O)NCCCNS(C)(=O)=O)cc12	65380218	XWRQGUKCNPJKIG-UHFFFAOYSA-N	312.351	0.200	0	40	DCAB	
COc1ccnc(N2CCN(C(=O)c3cnn(C)c3)CC2)n1	65500668	KOWJXQGEZBMSDF-UHFFFAOYSA-N	302.338	0.181	0	40	DCAB	
CN1CCN(S(=O)(=O)c2ccc(O)c(C(=O)O)c2)CC1	7016268	VAROPFJZCJJKST-UHFFFAOYSA-N	300.336	0.027	0	40	DCAB	in-vitro
COC(=O)C(=O)N[C@H]1C[C@@H](Cc2cc(CCO)on2)C1(C)C	67890189	GWOGQIQOCKBKDG-SKDRFNHKSA-N	310.350	0.456	0	40	DCAB	biogenic,in-vitro
CC[C@@H]1CN(C(=O)CCn2ccnn2)C[C@@H]1N1CCOCC1	84735843	CATPGLWVRHPARB-KGLIPLIRSA-N	307.398	0.237	0	40	DCAB	
Cc1cccc2nc(CNC(=O)[C@@H]3CN(C)CCO3)n(C)c12	95429878	WVGGEZIDPQGUTH-ZDUSSCGKSA-N	302.378	0.829	0	40	DCAB	
COCc1nnc(NC(=O)COc2c[nH]c(C)cc2=O)s1	95480780	UPECTYWFNGTIPL-UHFFFAOYSA-N	310.335	0.699	0	40	DCAB	
O=S(=O)(C[C@@H]1CCCO1)N[C@H]1CCCCC12OCCO2	95443794	QYPYZQBWOVVSMV-RYUDHWBXSA-N	305.396	0.771	0	40	DCAB	
COc1cc([C@H]2NC[C@@H](C(=O)O)S2)ccc1OCC(N)=O	408979484	RAQRHWZERKJODU-JQWIXIFHSA-N	312.347	0.348	0	40	DCAB	
Cc1nc(CN2CCN(C(=O)[C@@H]3CC(=O)N(C)C3)CC2)cs1	42360725	HZSVQQDYDCNJSA-GFCCVEGCSA-N	322.434	0.574	0	40	DCAB	
CC(C)N1CCN(C(=O)COc2ccccc2)[C@H](C(N)=O)C1	72350904	IMMIPVGHUKQFAH-AWEZNQCLSA-N	305.378	0.472	0	40	DCAB	
CN1C(=O)[C@H]2[C@@H](C1=O)C1(N)c3ccccc3C2(O)c2ccccc21	31818621	ZXBWBJZXTCWRKI-WINGESFGSA-N	320.348	0.683	0	40	DCAB	
CCOCCCNC(=O)C(=O)Nc1ccc(C(=O)OC)cc1	38718807	NYAOBUOIEUXMGM-UHFFFAOYSA-N	308.334	0.955	0	40	DCAB	
Cc1nc(N)cc([C@@H]2CN(C(=O)Cn3cccn3)CCO2)n1	72387817	CYZMZFIFUPEBRA-LBPRGKRZSA-N	302.338	0.164	0	40	DCAB	
O=C1CNc2ncnc(N3CCN(c4ccccn4)CC3)c2N1	41121521	VLTCGXITXKEPNN-UHFFFAOYSA-N	311.349	0.562	0	40	DCAB	
CC(C)Cc1noc([C@@H]2CCCN(C(=O)Cn3cnnn3)C2)n1	40714811	PQJIOMQGULGXHC-LLVKDONJSA-N	319.369	0.661	0	40	DCAB	
COc1cncc(N2CCN(CCCc3cnn(C)c3)CC2)n1	96406651	BDYMJPTTYMKEKQ-UHFFFAOYSA-N	316.409	0.974	0	40	DCAB	
CC(=O)N1CCN(C(=O)CC(C)C)C[C@]2(CC(=O)N(C)C2)C1	96143397	ORDDPRUZUYYPSB-INIZCTEOSA-N	309.410	0.572	0	40	DCAB	
COCCN1C[C@H]2[C@@H](C1)N(C(=O)c1cc(C)on1)CC[C@H]2OC	96217551	WJAYMZLDQOTKMS-NWANDNLSSA-N	323.393	0.791	0	40	DCAB	
CNC(=O)N1CCC2(CC1)CC[C@@]1(C(=O)NC)CN(C)C[C@@H]21	96262415	PPRXGSABVHNHKM-BLLLJJGKSA-N	308.426	0.496	0	40	DCAB	
Cn1cc(CN2CCn3c(COCC4CC4)nnc3C2)cn1	96259029	NTQQMUPSIKYDGZ-UHFFFAOYSA-N	302.382	0.954	0	40	DCAB	
CNC(=O)[C@H]1COC2(CN(C(=O)CC3CCCC3)C2)CN1C	247962362	FTVJRTBWIWJYBV-CYBMUJFWSA-N	309.410	0.224	0	40	DCAB	
CN[C@H]1CC2(CCN(C(=O)c3ocnc3C)CC2)OC[C@]1(C)O	257251006	JOZOTOMUCXTNRA-WFASDCNBSA-N	323.393	0.717	0	40	DCAB	
Nc1nccnc1[C@H]1CN(S(=O)(=O)C2CCCC2)CCO1	257272961	NEQXJBDYBITDLF-LLVKDONJSA-N	312.395	0.705	0	40	DCAB	
CCOc1ccccc1CCNC(=O)N1CC(NC(=O)NC)C1	252494795	OFEXJFCIFGGVFR-UHFFFAOYSA-N	320.393	0.951	0	40	DCAB	
C[C@H](NC(=O)N1CCN(CC(C)(C)O)[C@H](C)C1)c1cn[nH]c1	275747011	CRPZJXVSJJUKSN-NEPJUHHUSA-N	309.414	0.957	0	40	DCAB	
CCN1C[C@H](C)N(S(=O)(=O)CCCC(=O)OC)C[C@@H]1C	390835200	GLTKKUDFURPSKN-RYUDHWBXSA-N	306.428	0.684	0	40	DCAB	
CCOC(=O)CN(CC(=O)NC(N)=O)Cc1ccc(F)cc1	50964692	VIMCBRKUUPXJRY-UHFFFAOYSA-N	311.313	0.386	0	40	DCAB	
COc1ccccc1CCNC(=O)[C@H]1CSCCC(=O)N1	75171170	HFCXVYMUKRGUJY-GFCCVEGCSA-N	308.403	0.976	0	40	DCAB	
COCCN1[C@@H]2CN(CCC(C)C)C[C@@H]2OCCS1(=O)=O	1534645813	HTLKABSBYVWYOT-KGLIPLIRSA-N	320.455	0.394	0	40	DCAB	
Nc1nc(N)nc(COC(=O)CCC(=O)c2cccs2)n1	17483635	VIUFVVCTIBTOFA-UHFFFAOYSA-N	307.335	0.804	0	40	DCAB	
COc1ccc(CCNC(=O)NCCN2CCC(O)CC2)cc1	206610532	XBGXEMNQNNIZOJ-UHFFFAOYSA-N	321.421	0.994	0	40	DCAB	
COc1nn(C)cc1C(=O)N1CCC[C@H](Oc2cccnn2)C1	225454455	PWRJEZGQNOJSOS-NSHDSACASA-N	317.349	0.902	0	40	DCAB	
CCNC(=O)N1CCC2(CC1)OC(=O)N(CC(F)F)C2=O	1888999945	MHJXHOPMDHDSCR-UHFFFAOYSA-N	305.281	0.794	0	40	DCAB	
CCn1cc(C(=O)N2CC[C@H]3COCC(=O)N(C)[C@H]3C2)cn1	2037984646	IFHUNAMWZDGCJI-AAEUAGOBSA-N	306.366	0.222	0	40	DCAB	
CN1C(=O)COC[C@@H]2CCN(C(=O)CCc3cccnc3)C[C@@H]21	2037985480	LFOBSDCTKBPKHJ-GJZGRUSLSA-N	317.389	0.720	0	40	DCAB	
CN1CCO[C@@H]2CN(C(=O)Cn3cc(Cl)cn3)CC[C@H]2C1	1565547577	LNYRUIOXAXVNHK-WCQYABFASA-N	312.801	0.716	0	40	DCAB	
CC(C)(C)NC(=O)CN1CCC[C@H](NS(=O)(=O)C2CC2)C1	2086868933	CXINLZSBRSSYNS-NSHDSACASA-N	317.455	0.447	0	40	DCAB	
CSCC[C@](C)(O)CNC(=O)C(=O)NCCc1ccccc1	75157616	QPKQVAIGKQBFFC-INIZCTEOSA-N	324.446	0.966	0	40	DCAB	
Cc1cc2ccccc2n1CC(=O)NCC(=O)NCC(=O)O	40313304	MQDFFZALVJARQO-UHFFFAOYSA-N	303.318	0.267	0	40	DCAB	biogenic
COC(=O)[C@@H]1C[C@@H](N(CCCCO)C(=O)OC(C)(C)C)CN1	1857793428	HEPGVMMCYOHJTH-NEPJUHHUSA-N	316.398	0.900	0	40	DCAB	
O=C(CNC1=NS(=O)(=O)c2ccccc21)Nc1cn[nH]c1	29692021	IOMSSUPETUUOQE-UHFFFAOYSA-N	305.319	0.087	0	40	DCAB	
CN(CC(N)=O)CC(=O)NCCOc1ccc2ccccc2c1	52831869	WBDQFWOIBPSADW-UHFFFAOYSA-N	315.373	0.752	0	40	DCAB	
NC(=O)[C@H]1CCN(C(=O)C2CCN(CC(F)(F)F)CC2)C1	53894877	KIKCXUFVKRIKRA-JTQLQIEISA-N	307.316	0.595	0	40	DCAB	
Cn1c(=O)cc(N2CCCN(C(=O)OC(C)(C)C)CC2)[nH]c1=O	57477952	ZFGIVBHJTOLINN-UHFFFAOYSA-N	324.381	0.521	0	40	DCAB	
C[C@H]1COCCN1C(=O)CCc1ccc(S(N)(=O)=O)cc1	44915036	LHFRWNYGEBKJRW-NSHDSACASA-N	312.391	0.514	0	40	DCAB	
C[C@H]1CC[C@@H](C(N)=O)CN1CC(=O)NC(=O)Nc1ccccc1	69870593	LVUPGCRSRHRDQM-NWDGAFQWSA-N	318.377	0.921	0	40	DCAB	
O=C(C[C@@H]1CCS(=O)(=O)C1)NCc1ccc2c(c1)OCO2	4392211	BHLLLNBHPYSXHW-NSHDSACASA-N	311.359	0.856	0	40	DCAB	
CCn1cnnc1CNC(=O)NC[C@](C)(CC)N1CCOCC1	65434689	WUEYRKOQZRSYMA-HNNXBMFYSA-N	324.429	0.598	0	40	DCAB	
CN([C@@H](C(N)=O)c1cccc(Br)c1)S(C)(=O)=O	93049706	UTOMRUZATOGCHS-SECBINFHSA-N	321.196	0.867	0	40	DCAB	
CNC(=O)[C@@H](NC(=O)c1ccc(O)nn1)c1ccc(F)c(F)c1	71832183	QWKSXBMWQIXDGC-LBPRGKRZSA-N	322.271	0.678	0	40	DCAB	
C[C@H](CO)NC(=O)C1=NN(Cc2ccc(F)cc2)C(=O)CC1	97403888	MOQOETYLXARXOJ-SNVBAGLBSA-N	307.325	0.801	0	40	DCAB	
CO[C@@H](C)CCNC(=O)c1ccnc(N2CCN(C)CC2)c1	95395668	TXFGVHIRZLVLRB-ZDUSSCGKSA-N	306.410	0.988	0	40	DCAB	
COc1ccc(C)cc1NC(=O)NC[C@H](O)CN1CCOCC1	89618726	KVWVGFFFSQQYLA-ZDUSSCGKSA-N	323.393	0.818	0	40	DCAB	
Cc1ccn2cc(C(=O)NCCN3CCN(C)CC3)nc2c1	89700901	BDRSEWDEBKSVJC-UHFFFAOYSA-N	301.394	0.620	0	40	DCAB	
COC(=O)C[C@H](c1cnn(C)c1)c1c(O)n(C)c(C)cc1=O	1547212368	ZFUILHHKVFNTDE-LLVKDONJSA-N	305.334	0.828	0	40	DCAB	
CC(C)N1CCN(C(=O)c2cc(CN3CCOCC3)on2)CC1	67804969	UYCMZBNHXAOJGC-UHFFFAOYSA-N	322.409	0.673	0	40	DCAB	
COc1cc(C)c(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1OC	408589653	FGWWRMRHOGXEBZ-BJMVGYQFSA-N	320.301	0.990	0	40	DCAB	
CC(C)Nc1ccc(S(=O)(=O)NCCCO)cc1C(=O)O	217592245	PVOUCNGDRHHQLT-UHFFFAOYSA-N	316.379	0.866	0	40	DCAB	
Cn1nnc(-c2ccc(NC(=O)CCN3CCOCC3)cc2)n1	72400520	BELODIFQJKIHGB-UHFFFAOYSA-N	316.365	0.538	0	40	DCAB	
NC(=O)C1CCN(c2cnc(C[C@@H]3CCCNC3)cn2)CC1	72364947	UPPLKHZKRGUWKX-LBPRGKRZSA-N	303.410	0.720	0	40	DCAB	
CC1(C)[C@H]2CC[C@]1(C)[C@H](N(CCO)CCO)[C@@H]2NCCO	39738149	ZYCSCYZDDHQTMB-DSJMHWKBSA-N	300.443	0.048	0	40	DCAB	
CNc1ccc(C(=O)O)cc1S(=O)(=O)NC[C@H]1CCCO1	217702341	SVVRRMGWSMZTJK-SNVBAGLBSA-N	314.363	0.884	0	40	DCAB	
COc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(CO)C(=O)O)cc1	218074182	SUFHVOPXKWEQEE-WZRBSPASSA-N	300.332	0.269	0	40	DCAB	
CCOC(=O)Cn1nc(-c2cnccn2)nc1-c1cnccn1	40174393	GUAOTDLHSPDRQD-UHFFFAOYSA-N	311.305	0.755	0	40	DCAB	
CCOC[C@H]1CN(C(=O)N[C@H](C(=O)NC)C(C)C)CCO1	527888057	QFEBVZTYSVGEHL-NEPJUHHUSA-N	301.387	0.204	0	40	DCAB	
CN(C(=O)CN(C)S(=O)(=O)N(C)C)c1ccc(F)cc1	225961183	RHZIFWWKYYURRP-UHFFFAOYSA-N	303.359	0.527	0	40	DCAB	
CS(=O)(=O)N[C@@H]1COC[C@@H]2CN(Cc3ccncc3)C[C@@H]21	96100493	QAWHHRAODFMVFK-MELADBBJSA-N	311.407	0.078	0	40	DCAB	
Cc1noc(C[C@@H]2COC[C@H]3CN(S(C)(=O)=O)C[C@@H]23)n1	96040852	FNQZXJCKDAVTQO-MXWKQRLJSA-N	301.368	0.075	0	40	DCAB	
O=c1cc(Cn2cncn2)nc2n1CCCN(CC1CC1)C2	96059631	VUGJXGJDBAVEMC-UHFFFAOYSA-N	300.366	0.499	0	40	DCAB	
CS(=O)(=O)N1CCC12CCN(c1ncc(F)cn1)CC2	96078009	FRAYELMWUJFGBG-UHFFFAOYSA-N	300.359	0.620	0	40	DCAB	
CC(=O)N[C@H]1CCN(Cc2ccc3c(c2)OCCO3)CC[C@@H]1O	257218668	DEARSANVLYGQGK-GJZGRUSLSA-N	320.389	0.919	0	40	DCAB	
CC(=O)NCC(=O)N1CC(Cc2nccc3ccn(C)c23)C1	257222953	DVHAMXWCHZNHKX-UHFFFAOYSA-N	300.362	0.710	0	40	DCAB	
CN(CCCC(=O)N1CCN(C)[C@H](C(N)=O)C1)c1ccccc1	257317913	VLROUZIZOCJJKN-HNNXBMFYSA-N	318.421	0.531	0	40	DCAB	
C[C@@H](OCC(F)(F)F)C(=O)NC1CCN(CC(N)=O)CC1	43008279	IRCLGHODMDCGMV-MRVPVSSYSA-N	311.304	0.020	0	40	DCAB	
CCCc1nnc(NC(=S)N[C@H]2C=CS(=O)(=O)C2)s1	575423623	OZNQHRNJMVFAGN-ZETCQYMHSA-N	318.449	1.088	0	40	DCAB	
CN(C)N(Cc1ccccc1Cl)[C@@H]1CS(=O)(=O)C[C@H]1O	575421867	SHILLRRWOMIZEC-CHWSQXEVSA-N	318.826	0.777	0	40	DCAB	
CCc1cnc(O)c(C(=O)N2CCC[C@@]2(COC)C(=O)NC)c1	585110744	PFEJZZLXTWRVIR-MRXNPFEDSA-N	321.377	0.717	0	40	DCAB	
CCOCC(=O)N1CCCCCCCOC[C@@H](O)[C@@H](O)CC1	1615157892	SBDXIJJKKSXGMJ-LSDHHAIUSA-N	317.426	0.944	0	40	DCAB	
CCOC(=O)C1=NN(N=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12	5055126	COJFVEBCHFRABB-ONGXEEELSA-N	316.273	0.461	0	40	DCAB	
Cc1ncc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C)n1	19936997	SOOCPTJJOUHHIQ-UHFFFAOYSA-N	306.347	0.993	0	40	DCAB	
COc1cc(C(=O)N2CCNC(=O)[C@H]2C)cc(OC)c1OC	11694203	HMKGVSKCSONNNG-SECBINFHSA-N	308.334	0.673	0	40	DCAB	
CCc1ncnc(O[C@@H]2CCN(C(=O)CNC(C)=O)C2)c1F	390829528	ZPMIUTOREQNOJB-SNVBAGLBSA-N	310.329	0.294	0	40	DCAB	
O=C([C@H]1CN(Cc2cc(C3CC3)on2)CCO1)N1CCOCC1	1889111430	JJYJVNWVLHTSQB-OAHLLOKOSA-N	321.377	0.612	0	40	DCAB	
Cc1cnc2c(S(=O)(=O)N3CCNC(=O)C3)cccc2c1	26112014	HMFBYJNTRPEONB-UHFFFAOYSA-N	305.359	0.664	0	40	DCAB	
CN(C)C[C@@H]1CC[C@]2(COCCN(C(=O)c3cc[nH]c3)C2)O1	1565546515	FMTYLJVOJWTWBP-HOCLYGCPSA-N	307.394	0.967	0	40	DCAB	
CN(C)C[C@@H]1CO[C@]2(COCCN(C(=O)c3cc[nH]c3)C2)C1	1565544349	IQUIAZHWUJZADX-CZUORRHYSA-N	307.394	0.824	0	40	DCAB	
CC[C@@H](CO)NC(=O)C(=O)Nc1c(C(N)=O)oc2ccccc12	10254178	DQSMEKSWRNQDHF-QMMMGPOBSA-N	319.317	0.357	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H]1C(=O)N1CC(=O)Nc2ccccc21	16847997	IGNBKVFCCALVGE-GFCCVEGCSA-N	323.374	0.396	0	40	DCAB	
COc1ccccc1N1CCN(C(=O)c2cn(C)nn2)CC1	41502023	JVQZHTVXOOSBAF-UHFFFAOYSA-N	301.350	0.786	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1cc(Cl)c2c(c1)OCO2	40467996	KQMYNANLKINUJG-MRVPVSSYSA-N	317.750	0.986	0	40	DCAB	
Cn1c(=O)c2c(ncn2CCCC(=O)NC(C)(C)C)n(C)c1=O	40457567	DGKGZSGUOUIILI-UHFFFAOYSA-N	321.381	0.129	0	40	DCAB	
CS(=O)(=O)N1CCCC[C@@H]1C(=O)NCCc1cccnc1	40510480	OIWPROONIJBERV-CYBMUJFWSA-N	311.407	0.554	0	40	DCAB	
CCN1CCC(NC(=O)Cn2nnc3ccccc3c2=O)CC1	29607865	CBKACMROBUDRAI-UHFFFAOYSA-N	315.377	0.392	0	40	DCAB	
CC1(C)O[C@@H]2[C@H](CO)O[C@H](n3cnc4c(=S)[nH]cnc43)[C@@H]2O1	4538846	HXZCOKXEDYVENB-YWZCALJYSA-N	324.362	0.899	0	40	DCAB	
C[C@@H](Sc1nccn1C)C(=O)N(C)[C@H]1CCS(=O)(=O)C1	29997151	MZGUWTRXMJUXAJ-ZJUUUORDSA-N	317.436	0.546	0	40	DCAB	
CCOc1cc(CNCCO)cc(Cl)c1OCC(N)=O	8253764	HGMYCBDEGRXIQE-UHFFFAOYSA-N	302.758	0.685	0	40	DCAB	
COc1cc(C(=O)NC[C@@H]2CCOC2)ccc1OCC(N)=O	41372260	JEOIKEAULLDKSN-JTQLQIEISA-N	308.334	0.326	0	40	DCAB	
O[C@@H](CN1CCN(C[C@@H](O)C(F)(F)F)CC1)C(F)(F)F	22804883	RKHWNUJKWCLCQP-OCAPTIKFSA-N	310.238	0.450	0	40	DCAB	
CC(C)N1C[C@H](C)[C@H](NS(=O)(=O)N2CCO[C@H](C)C2)C1	107059113	MHGQOIFSDNGCKT-YNEHKIRRSA-N	305.444	0.270	0	40	DCAB	
C[C@@H](NC(=O)CN1C[C@@H](C(N)=O)Oc2ccccc21)C1CC1	12651753	ACICUENWHBNYEC-YGRLFVJLSA-N	303.362	0.654	0	40	DCAB	
CCCCCn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C	2025810	CTTMIPXAJCUCQS-UHFFFAOYSA-N	321.381	0.450	0	40	DCAB	
Cc1ccc(OCCN(C)S(=O)(=O)N2CCOCC2)cc1	44896218	BLTVPRBBTLGGMV-UHFFFAOYSA-N	314.407	0.883	0	40	DCAB	
CCCCNC(=O)CN1CCN(C(=O)c2cnccn2)CC1	28008229	LZCBAFIHAYXOTE-UHFFFAOYSA-N	305.382	0.151	0	40	DCAB	
COC(=O)CSc1nnc(-c2cccs2)n1CC(N)=O	12813468	XNBYBMAPZGSWDX-UHFFFAOYSA-N	312.376	0.757	0	40	DCAB	
CC[C@H]1CN(CC(=O)NCc2ccccn2)CCN1CCOC	69842252	UGEJHJYQTDEJGM-INIZCTEOSA-N	320.437	0.740	0	40	DCAB	
COc1ccccc1[C@H](C)N(C)CC(=O)N1CCNC(=O)C1	65549206	LNYGYQFYQMPYET-LBPRGKRZSA-N	305.378	0.646	0	40	DCAB	
CC(=O)N1CCN(CC(=O)NCCOc2ccccc2)CC1	14188557	YDZVDQSUEKWNOR-UHFFFAOYSA-N	305.378	0.346	0	40	DCAB	
CCCNC(=O)CNS(=O)(=O)c1ccc(NC(C)=O)cc1	8514548	LYABEIAKEPDPTE-UHFFFAOYSA-N	313.379	0.450	0	40	DCAB	
O=C1CSCN1CC(=O)N1CCCC[C@@H]1Cn1cccn1	69970231	JWWIDJQCIGFRQJ-GFCCVEGCSA-N	308.407	0.797	0	40	DCAB	
C[C@H](CNC(=O)Cn1cnnn1)c1nc(-c2ccccc2)no1	90013609	RTAWQHKBLOYMIN-SNVBAGLBSA-N	313.321	0.643	0	40	DCAB	
COC(=O)CCNC(=O)[C@@H]1CSCN1C(=O)OC(C)(C)C	71185042	JIJKPMYUOYVREK-VIFPVBQESA-N	318.395	0.976	0	40	DCAB	
COCc1nc2n(n1)CCC[C@@H]2NS(=O)(=O)CC1CCC1	93019569	MUGVDBKFZFEXED-NSHDSACASA-N	314.411	0.979	0	40	DCAB	
CCn1ccnc1S(=O)(=O)CC(=O)N(C)CC(F)(F)F	79013842	LYBLWLFPEYBTOM-UHFFFAOYSA-N	313.301	0.697	0	40	DCAB	
CC(=O)NC1(C(=O)N2CCN(C[C@H](C)O)CC2)CCCCC1	71871320	KWQBPXAKBPSYRY-ZDUSSCGKSA-N	311.426	0.350	0	40	DCAB	
O=C1CN(CCCCN2C(=O)c3ccccc3C2=O)CCN1	26848248	ZFXVSNUVNCAXHA-UHFFFAOYSA-N	301.346	0.495	0	40	DCAB	
O=C1NC(=O)C2(CCN(C(=O)[C@@H]3C[C@H]3c3ccco3)CC2)N1	71835221	FCINGVJAAVYYHU-NXEZZACHSA-N	303.318	0.584	0	40	DCAB	
CN(C[C@H](O)COCc1ccccc1)c1ccc2nnnn2n1	71900392	HQYMYFZJCAJKDV-ZDUSSCGKSA-N	314.349	0.533	0	40	DCAB	
COC(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(C(N)=O)nc1	89802327	JDXDLKLECSNUOY-NSHDSACASA-N	308.338	0.890	0	40	DCAB	
O=C(Cc1noc(C(=O)NCCCO)n1)Nc1ccccc1	32103658	XHUCTGDBZFPBOS-UHFFFAOYSA-N	304.306	0.363	0	40	DCAB	
COC(=O)c1nc(NC(=O)Cn2cnnn2)sc1CC(C)C	524732857	VCNIUPUSAIEPNO-UHFFFAOYSA-N	324.366	0.753	0	40	DCAB	
CC(C)[C@H](N)C(=O)N1CCN(c2ccc(CN(C)C)cn2)CC1	182167567	JNKQQXTXOXYKAT-INIZCTEOSA-N	319.453	0.775	0	40	DCAB	
NS(=O)(=O)c1ccc(CCC(=O)NCc2ccncc2)cc1	47339887	UDPSWZSZWWJFNU-UHFFFAOYSA-N	319.386	0.978	0	40	DCAB	
O=C(N1CCOCC1)N1CCC(c2nn3cnnc3s2)CC1	49740907	TYUNXOFWCNCERH-UHFFFAOYSA-N	322.394	0.817	0	40	DCAB	
CN(C)Cc1cncc2c1CCN(C(=O)N1CCOCC1)C2	96067398	LBKFBFLEGBEKCX-UHFFFAOYSA-N	304.394	0.954	0	40	DCAB	
CCCNS(=O)(=O)c1ccc(OCC(=O)NC)c(C)c1	96193170	BRJQVERAYCVYKS-UHFFFAOYSA-N	300.380	0.808	0	40	DCAB	
Cn1ccs/c1=N\C(=O)CN1CCN(c2ccccn2)CC1	96418669	LMMKKLQSTCVPLU-ICFOKQHNSA-N	317.418	0.731	0	40	DCAB	
Cn1cc(C(=O)N[C@@H]2CCCC[C@@H](N3CCCC3)[C@@H]2O)cn1	257297570	RHVYNIVPIQZHNO-RBSFLKMASA-N	306.410	0.918	0	40	DCAB	
OC1(CN2CCOC[C@@H]2CCc2cnccn2)CCOCC1	257266243	MCCQRQSQBQGGGW-HNNXBMFYSA-N	307.394	0.652	0	40	DCAB	
O=C(N[C@@H]1C[C@H]2Oc3ccccc3N[C@H]2[C@@H]1O)C1CCOCC1	257283558	OYVDKPWWGDCRHC-DTZQCDIJSA-N	318.373	0.904	0	40	DCAB	
O=C(O)[C@@H]1CN(C(=O)Cc2ccc3c(c2)CCCO3)CCO1	257239772	HQSPSTXROJYSRS-AWEZNQCLSA-N	305.330	0.866	0	40	DCAB	
COc1cc(=O)n(C)cc1C(=O)NCCn1nc(C)cc1C	390825953	SYQSWWSNVZESRS-UHFFFAOYSA-N	304.350	0.637	0	40	DCAB	
Cc1ccc([C@H]2CCCN2S(=O)(=O)N(C)CC(N)=O)o1	78879962	VOADDFDRDQQPLJ-SNVBAGLBSA-N	301.368	0.387	0	40	DCAB	
Cc1cc(F)ccc1S(=O)(=O)N1CCOC[C@H]1C(=O)O	88377035	WESPBZIGNDAJBK-JTQLQIEISA-N	303.311	0.608	0	40	DCAB	
COc1ccc(Cc2n[nH]c(N3CCOCC3)nc2=O)cc1	5154594	RTAMYLUVQBORGH-UHFFFAOYSA-N	302.334	0.601	0	40	DCAB	
O=C(O)c1ccccc1OCCCN1CCN(CCO)CC1	19798077	TZDODJKNCHPBBP-UHFFFAOYSA-N	308.378	0.764	0	40	DCAB	
CC(=O)NCC(=O)N1CCC[C@H](Oc2nccnc2N(C)C)C1	225505367	HYDKWAIGSJBBEK-LBPRGKRZSA-N	321.381	0.049	0	40	DCAB	
CN(Cc1cscn1)[C@H]1CCC[C@H](N2CCNC(=O)C2)[C@H]1O	643914166	NENJTKOSKJEOBS-YDHLFZDLSA-N	324.450	0.289	0	40	DCAB	
O=C(N[C@@H]1CCSC1=O)c1cc(N2CCOCC2)ncn1	244986053	JDMTYQDIEHJGEN-SECBINFHSA-N	308.363	0.075	0	40	DCAB	
O=S(=O)(NCCCN1CCOCC1)c1cccc(F)c1	23408934	ICKOSALUPLWHPE-UHFFFAOYSA-N	302.371	0.826	0	40	DCAB	
Cc1noc(C)c1C(=O)NC[C@@]1(OCCO)CCSC1	1565519912	SOPMMQPCKKTSDV-ZDUSSCGKSA-N	300.380	0.906	0	40	DCAB	
CCCn1c(Br)nc2c1c(=O)n(C)c(=O)n2C	40132	BIVUUBUKKACEBX-UHFFFAOYSA-N	301.144	0.606	0	40	DCAB	
CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)cc1	210893	PEHNGVCKIJVITR-VWPFQQQWSA-N	313.309	0.695	0	40	DCAB	
CCN1C[C@@]2(COCCN(C(=O)c3cc[nH]c3)C2)OCC1=O	2055795898	QVFPLUXXNOLZNR-OAHLLOKOSA-N	307.350	0.105	0	40	DCAB	
O=C([C@@H]1COc2ccccc2O1)N1CC(Nc2ncccn2)C1	238865559	LRQJUEYSKJVJGF-AWEZNQCLSA-N	312.329	0.939	0	40	DCAB	
C[C@@H](C(=O)NC1CC1)N1CCN(Cc2nc(C3CC3)no2)CC1	29436012	JZAAMFZRJUZOGD-NSHDSACASA-N	319.409	0.732	0	40	DCAB	
O=C(Nc1nnc(CC(=O)N2CCCC2)s1)c1cnccn1	1351426	NKAWOPAFFQWIGN-UHFFFAOYSA-N	318.362	0.745	0	40	DCAB	
Cc1ccc(CNC(=O)CN2CCN(C[C@@H](C)O)CC2)cc1F	69652253	FNZAWOBGFYJDAQ-CQSZACIVSA-N	323.412	0.749	0	40	DCAB	
CN(C)CCOC(=O)NCCCCNC(=O)OCCN(C)C	4413810	ZGPLTEWEFJAORN-UHFFFAOYSA-N	318.418	0.342	0	40	DCAB	
C[C@@H](C(=O)NCc1cccnc1N1CCOCC1)n1cncn1	29957727	UCUGNTDYZYOBSH-LBPRGKRZSA-N	316.365	0.387	0	40	DCAB	
CCCCNC(=O)CNS(=O)(=O)c1ccc(OC)cc1	6648444	LQFRNSTVOMEDTG-UHFFFAOYSA-N	300.380	0.890	0	40	DCAB	
O=C1CCC(C(=O)OCc2cc(=O)oc3cc(O)ccc23)=NN1	8325390	SHEVFBRNERNIQV-UHFFFAOYSA-N	316.269	0.808	0	40	DCAB	
COC(=O)C1=NN[C@]2(CC(=O)N(c3ccc(C)c(C)c3)C2=O)C1	507314	HCQXWJUOUFUEDF-INIZCTEOSA-N	315.329	0.828	0	40	DCAB	
C[C@H]1CN(C(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)CCO1	96142815	IGDYNPCAJBQBTM-WFASDCNBSA-N	317.389	0.146	0	40	DCAB	
O=C1[C@H]2[C@@H]3C[C@@H]([C@@H]2C(=O)N1c1cccc(Cl)c1)[C@@H](O)[C@H]3O	103540032	JHVMYMCZPFIKFZ-RHIYVLOFSA-N	307.733	0.817	0	40	DCAB	
CN1C[C@H](C(=O)NCCc2cc(F)cc3c2OCOC3)CC1=O	57265050	DUAXACSWDVNMHM-LLVKDONJSA-N	322.336	0.829	0	40	DCAB	
CC1(C)[C@@]2(C)CC[C@@]1(C(=O)N1CCN(CCO)CC1)CC2=O	100749086	KMUNOUDOGWERHL-IRXDYDNUSA-N	308.422	0.908	0	40	DCAB	
CC1(C)CC(NC(=O)C(=O)NC[C@@H]2CCCO2)CC(C)(C)N1	170341673	YJEKNXKNQUIJOB-LBPRGKRZSA-N	311.426	0.707	0	40	DCAB	
O=C(NC[C@@H]1CCCN2CCCC[C@@H]12)C(=O)Nc1ccn[nH]1	49543685	FMOHRHZYUWIUEQ-RYUDHWBXSA-N	305.382	0.729	0	40	DCAB	biogenic
O=C1NCCCC[C@@H]1NS(=O)(=O)c1ccc2c(c1)CCO2	4332865	NCSLDSMRYPXUPB-LBPRGKRZSA-N	310.375	0.569	0	40	DCAB	
O=S1(=O)C[C@H]2NC(=S)N(c3ccc4c(c3)OCO4)[C@@H]2C1	6670334	QSAICIIZNHTYKH-RKDXNWHRSA-N	312.372	0.275	0	40	DCAB	
CNC(=O)[C@H](C)NS(=O)(=O)c1ccc(OC)c(Cl)c1	4778306	TWYKZNUNBGDQQB-ZETCQYMHSA-N	306.771	0.761	0	40	DCAB	
CC[C@H](C)[C@@H](NC(=O)Cn1nc2c(cc1=O)CCCC2)C(=O)O	71333648	MFIRDZWODIBWLA-ZUZCIYMTSA-N	321.377	0.738	0	40	DCAB	
Cc1nc2n(n1)CCC[C@H]2NS(=O)(=O)CCOC(C)C	81073861	PSFSCUSQTZWXGQ-LLVKDONJSA-N	302.400	0.766	0	40	DCAB	
O=C(O)CCN1CCN(C(=O)c2[nH]nc3ccccc23)CC1	69485326	JXSNNQPHZXFBRS-UHFFFAOYSA-N	302.334	0.795	0	40	DCAB	
COC(=O)[C@@H]1C[C@@H](O)CN1CC(=O)NCc1ccccc1C	71892891	LIHNVPSDRZBRKA-KGLIPLIRSA-N	306.362	0.219	0	40	DCAB	
O=C1N[C@H](C(=O)NCCO)CS[C@H]1Cc1ccccc1F	97110840	ZRMBSIUKJCGWFL-RYUDHWBXSA-N	312.366	0.077	0	40	DCAB	
O=C(Cn1c(=O)oc2ccccc21)N[C@@H]1CCc2nccn2C1	97197592	VRZHPGPTAXTTBL-LLVKDONJSA-N	312.329	0.922	0	40	DCAB	
O=C1NC(=O)[C@@H](CC(=O)N2CCO[C@H](c3ccccc3)C2)N1	97603273	QAYVVOFXGGKFCE-NEPJUHHUSA-N	303.318	0.185	0	40	DCAB	
CCN1CCN(C[C@@H](C)CNC(=O)N2CCO[C@@H](C)C2)CC1	74659040	DWMCVOVIDGSMER-GJZGRUSLSA-N	312.458	0.690	0	40	DCAB	
C[C@@H](O)CN1CCN(CC(=O)NC(C2CC2)C2CC2)C[C@H]1C	75129328	YMBKNRDJKVHOFV-CHWSQXEVSA-N	309.454	0.678	0	40	DCAB	
CCCn1nc(C(=O)N[C@@H](C)c2nnc3n2CCC3)ccc1=O	89960613	UHUKFPSICDEDNM-JTQLQIEISA-N	316.365	0.682	0	40	DCAB	
CCOc1ccc(S(=O)(=O)NC[C@H](O)C(=O)O)c(C)c1	548542459	NSYIKKANUGAXII-JTQLQIEISA-N	303.336	0.118	0	40	DCAB	
COC(=O)C1=C2C(=O)N[C@H](C)CN2C(=O)N[C@H]1c1ccccc1	72238856	RWSCTWGDAJEWOA-SKDRFNHKSA-N	315.329	0.698	0	40	DCAB	
O=C(Cc1cc[nH]n1)N1CC[C@@H](Nc2ccc3nccn3n2)C1	564333407	MMAKVQNBIGXEEL-GFCCVEGCSA-N	311.349	0.708	0	40	DCAB	
CC(C)=C1[C@H]2CC[C@@H]1[C@H](C(=O)O)[C@@H]2C(=O)NN1CCN(C)CC1	35898199	CDEOFGHMHCLJDG-OSRDXIQISA-N	321.421	0.958	0	40	DCAB	
COCC(=O)N1CCC[C@@H]1c1nc(N)ncc1-c1cnn(C)c1	72354749	ATZUVQRSCQWUSE-GFCCVEGCSA-N	316.365	0.769	0	40	DCAB	
Cc1nn(C)c2cn([C@H](C)C(=O)NCc3cnn(C)c3)nc12	41123796	KLWLLQLCFALHSP-SNVBAGLBSA-N	301.354	0.689	0	40	DCAB	
Cc1cc(N2CCOCC2)nc(CNC(=O)c2ncccn2)n1	224179021	LRSCXEBXQICDQD-UHFFFAOYSA-N	314.349	0.342	0	40	DCAB	
COc1ccc(-n2nnc(C(=O)NCc3ccccn3)n2)cc1	75163460	RHCIRKUZKCQRBM-UHFFFAOYSA-N	310.317	0.996	0	40	DCAB	
CO[C@H](C)CS(=O)(=O)NC(=O)c1cccnc1OC(C)C	225471310	ZNPHICRFBWYMSW-SNVBAGLBSA-N	316.379	0.963	0	40	DCAB	
O=C(CN1CCCCCC1=O)NCc1nc(C(=O)O)cs1	90932587	IJWBNKHQFHPEOI-UHFFFAOYSA-N	311.363	0.860	0	40	DCAB	
COC[C@H](C)n1ccc(NC(=O)N2CCC[C@H](C(=O)OC)C2)n1	390835363	LVKXSRBRJIOBGR-RYUDHWBXSA-N	324.381	1.507	0	40	DCAB	
CC(=O)N1CCCN(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)CC1	1551526127	YZMAKNSUDVIBPE-HZPDHXFCSA-N	316.405	0.875	0	40	DCAB	
NS(=O)(=O)CCNC(=O)[C@@H]1C[C@H]1c1cc(F)ccc1F	72304062	GAAARQCKGILZDT-WCBMZHEXSA-N	304.318	0.473	0	40	DCAB	
CS(=O)(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(Cl)nn1	79040354	KTYJQAGKACDUJK-MRVPVSSYSA-N	318.786	0.883	0	40	DCAB	
O=C(COc1ccc(F)cc1F)NCCn1ncccc1=O	11856232	TWRQVYQOUQDUCC-UHFFFAOYSA-N	309.272	0.717	0	40	DCAB	
O=C(c1csnn1)N1C[C@@H]2OCCN(C[C@@H]3CCCO3)[C@@H]2C1	1565551804	KLKNEPNXKOHFLY-UHTWSYAYSA-N	324.406	0.242	0	40	DCAB	
O=C(NCCCn1ccnc1)C(=O)NCc1ccc(F)cc1	10326108	VZTFYWHBIZSBTO-UHFFFAOYSA-N	304.325	0.845	0	40	DCAB	
COC(=O)Cn1c(=O)oc(=O)c2cc(Br)ccc21	15880870	LHVQGMUXFLQPPY-UHFFFAOYSA-N	314.091	0.890	0	40	DCAB	
COCCN1CCC(CNC(=O)C(=O)Nc2cc(C)on2)CC1	23127337	LHHKCRFSEPNJJL-UHFFFAOYSA-N	324.381	0.396	0	40	DCAB	
CCn1c(S[C@H](C)C(C)=O)nc2c1c(=O)n(C)c(=O)n2C	352289	NMJQRXAWPUPDGX-MRVPVSSYSA-N	310.379	0.523	0	40	DCAB	
Cc1noc(C)c1C(=O)OCC(=O)N1CCCC[C@H]1C(N)=O	8562992	LTZVWGPTOXANSY-JTQLQIEISA-N	309.322	0.315	0	40	DCAB	
O=C1O[C@@H](C(=O)NCCCn2cncn2)Cc2ccccc21	41862548	ABLPIFZIKJUFQD-CYBMUJFWSA-N	300.318	0.566	0	40	DCAB	
O=C(Cn1nc(O)ccc1=O)N(Cc1cccnc1)C1CC1	61074608	DZWPVKWLSPSSAW-UHFFFAOYSA-N	300.318	0.535	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)N2C[C@H](C)[C@H](N(C)C)C2)o1	76050719	QCIIPCSPMUPLRS-VHSXEESVSA-N	315.395	0.210	0	40	DCAB	
CC[C@H]1CN(CC(=O)Nc2cccnc2)CCN1C[C@H](C)O	106906963	WDKJUTQEDDIQNB-ZFWWWQNUSA-N	306.410	0.797	0	40	DCAB	
O=C1CC[C@H](NS(=O)(=O)N2CCC[C@@H]2c2ccco2)CN1	107140027	XFSZJCBZJIQNNC-WDEREUQCSA-N	313.379	0.530	0	40	DCAB	
COC(=O)C1=NN[C@@H]2C(=O)N(c3ccccc3Cl)C(=O)[C@H]12	100544196	QDCLWKHKBCWTDH-IUCAKERBSA-N	307.693	0.330	0	40	DCAB	
NC(=O)[C@H]1CCCN(CN2C(=O)NC3(CCCCCC3)C2=O)C1	58169424	FGALAXFDNLVKKG-LBPRGKRZSA-N	322.409	0.786	0	40	DCAB	
CCCNC(=O)NC(=O)Cn1c(-c2ccccn2)noc1=O	58289892	LLLMSWHZWXPSLC-UHFFFAOYSA-N	305.294	0.134	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CCCN(C(=O)CC[C@@H]2CCCO2)C1	29202367	RMXQKGNYVKDNHY-NEPJUHHUSA-N	304.412	0.486	0	40	DCAB	
CN(C)C(=O)CNC(=O)Nc1ccc(CC(=O)N(C)C)cc1	48437997	KMOLNZZPIIVEEO-UHFFFAOYSA-N	306.366	0.527	0	40	DCAB	
CC(C)N1CCC(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)O)[C@@H]4C2=O)CC1	3882700	WPMPUQODTSAUIV-VMUDFCTBSA-N	320.389	0.726	0	40	DCAB	
Cc1nc(CN(C)c2nc3c(c(=O)[nH]c(=O)n3C)n2C)cs1	65202506	UPSZBTVVZBPZOL-UHFFFAOYSA-N	320.378	0.362	0	40	DCAB	
COCCC(=O)N1CCC[C@H](S(=O)(=O)NC2CCCC2)C1	96005273	LKFJHGMABUWPJW-ZDUSSCGKSA-N	318.439	0.876	0	40	DCAB	
Nc1nc(N)nc(CSc2nncn2Cc2ccco2)n1	9316055	CEUVXASZJWEKCH-UHFFFAOYSA-N	304.339	0.561	0	40	DCAB	
C[C@H](C(=O)NC[C@H]1CCCO1)N1CCn2c(nnc2C2CC2)C1	71880914	JXIGXFOXDHWMJS-DGCLKSJQSA-N	319.409	0.655	0	40	DCAB	
COC(=O)[C@@]12CCC[C@@H]1CN(CC(=O)NCC(F)(F)F)C2	97082961	OUEYHVGXDIKKQU-BXKDBHETSA-N	308.300	0.940	0	40	DCAB	
NC1(C(=O)N2CCN(C(=O)c3n[nH]c4ccccc34)CC2)CC1	97228896	PIKLEWXHEPBZKD-UHFFFAOYSA-N	313.361	0.339	0	40	DCAB	
O=C(N[C@H](Cc1ccccc1)C(=O)NCCO)c1ccco1	84525683	QMEMKDVUZGZVGU-CYBMUJFWSA-N	302.330	0.729	0	40	DCAB	
CN1CCCC[C@H]1C(=O)NCc1ccc(-c2nnn[nH]2)cc1	95399369	LBRNRTRRAUCHFX-ZDUSSCGKSA-N	300.366	0.967	0	40	DCAB	
CC[C@H]1CN(C(=O)c2nccnc2N)C[C@@H]1N1CCOCC1	84735959	ZTWHLODCEUEELM-RYUDHWBXSA-N	305.382	0.242	0	40	DCAB	
Cc1nc2ncnn2c(N2CCS(=O)(=O)C(C)(C)C2)c1C	95410734	YKGSRKFLYDESQT-UHFFFAOYSA-N	309.395	0.755	0	40	DCAB	
COC[C@H](C)NC(=O)CN(c1ccccc1F)S(C)(=O)=O	408624768	UGWZOIHTYLMXMW-JTQLQIEISA-N	318.370	0.743	0	40	DCAB	
COC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCS(=O)(=O)CC1	35629965	AMGAHYUHOCOXTN-JTQLQIEISA-N	321.395	0.878	0	40	DCAB	
CN1CCN(C(=O)NC[C@@]23CNC[C@]2(C(F)(F)F)C3)CC1	1551557077	DHTBBSKBBPYLNJ-VXGBXAGGSA-N	306.332	0.485	0	40	DCAB	
O=C1CC[C@H](C(=O)N2CCN(c3ccncc3Cl)CC2)N1	95437775	XFMXWNRHMJXMLM-LLVKDONJSA-N	308.769	0.662	0	40	DCAB	
O=C(NC[C@H]1Cn2nnc(-c3ccoc3)c2CO1)[C@@H]1CCOC1	96199211	KDCYHGMPLJVKTL-NEPJUHHUSA-N	318.333	0.590	0	40	DCAB	
CCOC(=O)CN(C(=O)OCC)n1nnc2ccccc2c1=O	255190543	XXADBFJZBGCGJT-UHFFFAOYSA-N	320.305	0.449	0	40	DCAB	
CO[C@@H]1CCC[C@@H](NC(=O)c2cccc(OCCN)c2)[C@H]1O	257260455	LCXLTFWCOCBWLP-RBSFLKMASA-N	308.378	0.682	0	40	DCAB	
CN[C@@H]1CO[C@@H]2CCN(C(=O)c3cccnn3)C[C@@H]2C[C@@]1(C)O	257286949	PNTLEMFPDUYRBS-ADSMDIBLSA-N	320.393	0.067	0	40	DCAB	
CN(C)S(=O)(=O)N1CCC[C@H]1c1nccnc1-c1cc[nH]n1	257255943	KJMMNTWATUHDJE-NSHDSACASA-N	322.394	0.810	0	40	DCAB	
Cc1[nH]c2ccc(C(=O)N(C)[C@@H]3COC[C@@H](O)[C@H]3O)cc2c1C	585285135	ABHRDVBVMRVPIK-OAGGEKHMSA-N	318.373	0.977	0	40	DCAB	
CCc1nccn1CC(=O)N1CCC[C@](O)(CCC(=O)NC)C1	585276720	HSGJJJAYJWMPEJ-INIZCTEOSA-N	322.409	0.325	0	40	DCAB	
COC(=O)CNC(=O)c1nn(-c2ccccc2)c(C)cc1=O	17440840	BIKGYAWIRMIZQN-UHFFFAOYSA-N	301.302	0.444	0	40	DCAB	
Cc1nnsc1C(=O)NCc1nc(N(C)C)nc(N(C)C)n1	575604122	QZTPXSLBANHLKJ-UHFFFAOYSA-N	322.398	0.094	0	40	DCAB	
Cc1cc(C(=O)NCc2noc([C@@H]3CCC(=O)N3C)n2)n(C)n1	1775964023	OKOLGBDQASBUPQ-VIFPVBQESA-N	318.337	0.335	0	40	DCAB	biogenic,in-vitro
COCCCNC(=O)C(=O)Nc1c(C(N)=O)oc2ccccc12	10254174	JNVPIXNEVLYBGZ-UHFFFAOYSA-N	319.317	0.623	0	40	DCAB	
COc1cccc(C=O)c1OCCCN1CCN(CCO)CC1	19798074	VUWLMXGDABABDG-UHFFFAOYSA-N	322.405	0.887	0	40	DCAB	
O=C(O)/C=C/C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	32116	KRPLPSOMXIAUNM-ONEGZZNKSA-N	318.329	0.700	0	40	DCAB	
Cc1nc(COc2ccc(C(=O)NS(C)(=O)=O)cc2)no1	40543913	XCILOJAORIVUJI-UHFFFAOYSA-N	311.319	0.646	0	40	DCAB	
CC(=O)NCC(=O)O[C@H](C)C(=O)Nc1ccc(C(C)=O)cc1	2659662	CANNLWZLGTXBBG-SNVBAGLBSA-N	306.318	0.896	0	40	DCAB	
Cc1ccc(-n2nnnc2S[C@H](C)C(=O)NC(N)=O)c(C)c1	6281941	FUFDPSACGYRZKV-SECBINFHSA-N	320.378	0.955	0	40	DCAB	
CC(=O)N1CCN(C(=O)Cn2c(=O)oc3ccccc32)CC1	2631117	YRLKXSBNVJIYTA-UHFFFAOYSA-N	303.318	0.285	0	40	DCAB	
O=C(CN1C(=O)N[C@@H](c2ccc(F)cc2)C1=O)N1CCOCC1	2632953	HSAGGPSSBHWPRN-ZDUSSCGKSA-N	321.308	0.277	0	40	DCAB	
O=C1CN(C(=O)NCC(=O)N2CCCC2)c2ccccc2N1	8743600	QNRGTPGZNPYHIW-UHFFFAOYSA-N	302.334	0.777	0	40	DCAB	
CCNS(=O)(=O)CCNC(=O)c1ccc(OC)cc1O	71890857	QJHZTTVCMPVWSU-UHFFFAOYSA-N	302.352	0.070	0	40	DCAB	
NC(=O)[C@]1(CCC(=O)NCc2ccccc2)CCC(=O)NC1	1424729	ZBUIRBMLSAQOHA-MRXNPFEDSA-N	303.362	0.465	0	40	DCAB	
C[C@@H](OC[C@@H]1CCCCO1)C(=O)NCCNc1cnccn1	58017707	GRPDUDICCSAHHE-OLZOCXBDSA-N	308.382	0.979	0	40	DCAB	
C[C@H](NC(=O)[C@H]1CCCCN1S(C)(=O)=O)[C@@H]1CCCO1	27883854	DGUCYLHTKYVHCT-TUAOUCFPSA-N	304.412	0.484	0	40	DCAB	
Cc1nn(C)c(C)c1CC(=O)Nc1nc(CC(N)=O)cs1	10999809	UBDWYZPHCMIJNJ-UHFFFAOYSA-N	307.379	0.702	0	40	DCAB	
COCCNC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1C	12781256	JHWFBCBOJYXUJY-UHFFFAOYSA-N	318.370	0.517	0	40	DCAB	
CN(CC(=O)NC1CC1)S(=O)(=O)c1cc(C(=O)O)cs1	12972708	FOHVMNKBZRXTPJ-UHFFFAOYSA-N	318.376	0.345	0	40	DCAB	
COc1ccc([C@@H](CNS(C)(=O)=O)N(C)C)cc1OC	6086179	YQHNEULDFJZDAQ-LLVKDONJSA-N	302.396	0.856	0	40	DCAB	
COCCNC(=O)NC[C@@H](O)COCc1ccc(OC)cc1	65608712	FFJXOYOOMSGFAX-CYBMUJFWSA-N	312.366	0.518	0	40	DCAB	
Cn1c(C[S@@](=O)CCCc2ccccc2)cc(=O)n(C)c1=O	66298149	XTXWIZXDDPEHMJ-JOCHJYFZSA-N	320.414	0.966	0	40	DCAB	
Cn1c(=O)[nH]c(=O)c2c1nc(Nc1ccccc1)n2CC(=O)O	6909068	BPHVDBBTJLSWEL-UHFFFAOYSA-N	315.289	0.252	0	40	DCAB	
O=C(COc1ccccc1)NCCCNC(=O)c1cnccn1	7871483	YGHRNHCKJOBLDK-UHFFFAOYSA-N	314.345	0.792	0	40	DCAB	
O=C(Cn1cnnn1)N1C[C@H](O)C[C@@H]1c1cc(F)ccc1F	91758792	UGKJOONAGINYJI-BXKDBHETSA-N	309.276	0.286	0	40	DCAB	
CCc1nc([C@@H]2CCCN2CC(=O)NC[C@@H]2CCOC2)no1	72279377	IMGKBNONUKOWBC-RYUDHWBXSA-N	308.382	0.922	0	40	DCAB	
CN(C)S(=O)(=O)CC(=O)N[C@H]1C[C@H]1c1cccc(F)c1	97107266	PEGCCPMKIGEPGM-RYUDHWBXSA-N	300.355	0.689	0	40	DCAB	
CC[C@H](C)NS(=O)(=O)c1ccc(C(=O)N[C@H](C)CO)cc1	95349457	WPZVNAPXARJXAS-WDEREUQCSA-N	314.407	0.874	0	40	DCAB	
COc1cc(CN2CCN(C(=O)C(=O)NC3CC3)CC2)ccn1	89429347	VFSCGINFNKBDMY-UHFFFAOYSA-N	318.377	0.013	0	40	DCAB	
Cc1cc(C)c(CNC(=O)NC[C@H](C)N2CCOCC2)c(=O)[nH]1	75111122	TXKGHYKISGAYIC-ZDUSSCGKSA-N	322.409	0.512	0	40	DCAB	
Cc1ccc(/C=C/C(=O)NC[C@@H](Cc2cnn(C)c2)C(N)=O)o1	89652364	TVUVRYCIRJZSFZ-URWSZGRFSA-N	316.361	0.795	0	40	DCAB	
O=C1NC[C@@H](C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)N1	89800405	BYNDYWUNZFANTP-RYUDHWBXSA-N	317.345	0.803	0	40	DCAB	
O=C1NC[C@@H](C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)N1	89800406	BYNDYWUNZFANTP-NWDGAFQWSA-N	317.345	0.803	0	40	DCAB	
CCCn1nc(C(=O)N[C@H](C)c2nnc3n2CCC3)ccc1=O	89960614	UHUKFPSICDEDNM-SNVBAGLBSA-N	316.365	0.682	0	40	DCAB	
Cc1ccc(C[C@H](CNS(=O)(=O)c2cnc[nH]2)C(=O)O)cc1	547566163	VCYUKEIQQRJUJR-GFCCVEGCSA-N	323.374	0.940	0	40	DCAB	
CC(C)c1nnc(CCC(=O)N2CCO[C@@](C)(C(N)=O)C2)o1	72379899	ITTZROKYMIVCGT-CQSZACIVSA-N	310.354	0.228	0	40	DCAB	
CNc1cncc([C@H]2CCCN2S(=O)(=O)c2cn(C)cn2)n1	72364488	VOHAABUNGMHHON-LLVKDONJSA-N	322.394	0.778	0	40	DCAB	
COc1ccc([C@@H](CO)N(C)CC(=O)NC2CCOCC2)cc1	79091212	HFXCFXSFOYLCFF-MRXNPFEDSA-N	322.405	0.956	0	40	DCAB	
CCOC1CC(CCNS(=O)(=O)N2CCC[C@H]2C(=O)O)C1	563954331	AXMZYWJRFARGRC-MCIGGMRASA-N	320.411	0.575	0	40	DCAB	
CN1CCC(NC(=O)[C@]2(C)Oc3ccccc3NC2=O)CC1	40808460	COJGVGKHTYBANB-INIZCTEOSA-N	303.362	0.987	0	40	DCAB	
CSCC[C@](C)(O)CNC(=O)C(=O)NCc1cccs1	75157610	OTDPNFHXHMNQIT-ZDUSSCGKSA-N	316.448	0.985	0	40	DCAB	
CCOC(=O)CNS(=O)(=O)c1ccc(C(F)(F)F)cn1	91695969	MPKJXMROESUMQH-UHFFFAOYSA-N	312.269	0.942	0	40	DCAB	
CCCN1CCN(C(=O)CC2(CS(C)(=O)=O)CC2)CC1	96446286	RGFQZRXPJDXPGG-UHFFFAOYSA-N	302.440	0.756	0	40	DCAB	
CN(C)C(=O)[C@H]1CCC2(CCN(C(=O)c3ccnnc3)CC2)O1	96061145	IOQCBZQXEUUCTB-CYBMUJFWSA-N	318.377	0.719	0	40	DCAB	
CCCCN(C)C[C@@H]1OC[C@H](NC(=O)C2CCOCC2)[C@H]1O	514288553	IAIWMOSOCMQHKR-SOUVJXGZSA-N	314.426	0.389	0	40	DCAB	biogenic,in-vitro
Cc1noc(C[C@@H]2C[C@H]3CN(C(=O)C4CCOCC4)C[C@H]3O2)n1	96217090	HSTQLRQSXPNJFH-MELADBBJSA-N	321.377	0.963	0	40	DCAB	
Cc1nonc1CC(=O)N(C)[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O	257277069	NWHUKHWPYJHAKZ-UMVBOHGHSA-N	308.382	0.367	0	40	DCAB	
CN(C)C(=O)c1cccc(C2CCN([C@@H]3COC[C@@H]3O)CC2)n1	257250499	JMTYXITYQJLFHZ-CVEARBPZSA-N	319.405	0.723	0	40	DCAB	
CCc1ccc(C(=O)N2CC[C@@](O)(CNC(C)=O)[C@H](O)C2)cc1	257206728	BERRGIMZTOUGJP-NVXWUHKLSA-N	320.389	0.323	0	40	DCAB	
CCc1nccn1CCC(=O)N1CC[C@H](O)[C@@H](NC(C)=O)CC1	257252756	JWAWRPXIRZHEMZ-KBPBESRZSA-N	322.409	0.324	0	40	DCAB	
CC(=O)N1CC2(CCN(C(=O)c3cc[nH]n3)CC2)C[C@@]1(C)CO	257284926	PEXAINLWDYESMB-HNNXBMFYSA-N	320.393	0.635	0	40	DCAB	
CC(C)C(=O)N1CC2(C1)CN(C)[C@@H](C(=O)NC1CCCC1)CO2	575406266	WKRTXZXLZQJLNW-CQSZACIVSA-N	323.437	0.613	0	40	DCAB	
Cc1noc(CC(=O)N2CC[C@H]3[C@@H]2CC(=O)N3CC2CC2)n1	585107687	WRBYRJYLPYOLFV-RYUDHWBXSA-N	304.350	0.532	0	40	DCAB	
CC(=O)N1CCC[C@@]1(CO)CC(=O)NCCn1nc(C)cc1C	585280163	BWNSBMYAHATZJK-INIZCTEOSA-N	322.409	0.380	0	40	DCAB	
CC(C)CN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)c1ccncc1	585288171	PPJPVFIDISIKLV-KFWWJZLASA-N	308.378	0.548	0	40	DCAB	
Cc1nn(C)c2ncc(NC(=O)[C@H]3CCS(=O)(=O)C3)cc12	48287326	COBIDJFCSYGXIK-VIFPVBQESA-N	308.363	0.650	0	40	DCAB	
Cc1nccn1C[C@H]1CCCN1S(=O)(=O)c1cnn(C)c1	72300224	XGYFFVXXTYJAGG-GFCCVEGCSA-N	309.395	0.778	0	40	DCAB	
COCCNC(=O)CN1[C@H]2CC[C@@H]1CC(O)(c1ccccn1)C2	12114496	JTRHCOXKBWWVSG-VMZNBEPHSA-N	319.405	0.659	0	40	DCAB	
CCNC(=O)CN(C)S(=O)(=O)c1cc(OC)ccc1OC	16681663	YCTAFVKRBLMBPD-UHFFFAOYSA-N	316.379	0.460	0	40	DCAB	
CNC(=S)N[C@@H]1C2CN3CCN(C2)CC1(c1ccccc1)C3	19370077	DCWYHGBZYVUVQZ-GNHJJJEISA-N	316.474	0.648	0	40	DCAB	
COc1ccc(S(=O)(=O)NC[C@]2(O)CCOC2)cc1Cl	229633442	JKVAXBPPUYLEIE-GFCCVEGCSA-N	321.782	0.778	0	40	DCAB	
Cn1cc(S(=O)(=O)N[C@@H]2CC[C@@H]3OCCO[C@@H]3C2)cn1	253473680	XCGZEZBVUKOUKH-ADEWGFFLSA-N	301.368	0.035	0	40	DCAB	
CCc1ccccc1NC(=O)CSc1nncc(=O)n1N	27546213	ORNGSOPKYBAOQY-UHFFFAOYSA-N	305.363	0.645	0	40	DCAB	
CN1CCO[C@@H]2CN(C(=O)c3ncc(Cl)cn3)CC[C@@H]2C1	1565546987	CZOIFDVLDMUYMU-ZYHUDNBSSA-N	310.785	0.923	0	40	DCAB	
CCCNC(=O)c1ncn2c1CC[C@H](C(=O)NCCOC)C2	2055715974	OWFXFOSLGGLVSB-NSHDSACASA-N	308.382	0.348	0	40	DCAB	
O=C(CN1C[C@@H]2CN(c3ncccn3)C[C@H]2C1)N1CCCC1	2055730174	HSVVTLMMHGVRTG-ZIAGYGMSSA-N	301.394	0.467	0	40	DCAB	
Cn1cc(S(=O)(=O)NC[C@@H](c2ccco2)n2cccn2)cn1	575614634	ZLIMRMINAUMBTN-LBPRGKRZSA-N	321.362	0.778	0	40	DCAB	
CCOC(=O)N1CCC[C@H](C(=O)N2CCC(C(N)=O)CC2)C1	30554500	VGPFQZABXNLULX-LBPRGKRZSA-N	311.382	0.579	0	40	DCAB	
COc1ccnc(N2CCN(C(=O)[C@@H]3CCN(C)C3)CC2)n1	69416271	KCNRHDKSITZYTG-GFCCVEGCSA-N	305.382	0.086	0	40	DCAB	
C[C@@H](C(=O)NC[C@H]1CCCO1)N1CCN(c2nccs2)CC1	54620890	XOLMBBSQYNTWHH-QWHCGFSZSA-N	324.450	0.949	0	40	DCAB	
O=C1N[C@@]2(CCSC2)C(=O)N1C[C@@H](O)COc1ccccc1	24096839	IXUYFPKIRPFBRI-IAQYHMDHSA-N	322.386	0.854	0	40	DCAB	
Cc1oc(C(=O)O)cc1S(=O)(=O)N1CCN(C2CC2)CC1	55312121	RGYUZYIBVGENBH-UHFFFAOYSA-N	314.363	0.755	0	40	DCAB	
COC(=O)[C@@]1(C)N[C@@H](c2cccc(F)c2)[C@H]2C(=O)N(C)C(=O)[C@@H]21	100420088	NIWNVXFRJIUCRS-BUWBCJGYSA-N	320.320	0.633	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CCN(Cc2cc(C)on2)CC1	44895168	WFRZCEPTTWCEFQ-UHFFFAOYSA-N	316.427	0.687	0	40	DCAB	
COC(=O)c1cccc(NC(=S)N2CCN(CCO)CC2)c1	20375754	ZKBBVMQULZOPKN-UHFFFAOYSA-N	323.418	0.780	0	40	DCAB	
COC(=O)CCCNC(=O)CN1C(=O)CC2(CCCCC2)C1=O	69618065	BSIVRSXILMFVOT-UHFFFAOYSA-N	324.377	0.765	0	40	DCAB	
CCCS(=O)(=O)NCCCn1nc2n(c1=O)CCCC2	48959269	QUWAMHIRRFBKDO-UHFFFAOYSA-N	302.400	0.101	0	40	DCAB	
CC[C@](C)(CNC(=O)N[C@H](C)c1nncn1C)N1CCOCC1	65566927	QYXUDKSOFXGUEH-IUODEOHRSA-N	324.429	0.676	0	40	DCAB	
Cc1cc(NC(=O)CN2C(=O)N[C@@](C)(c3ccco3)C2=O)no1	14136978	LDOGIDZWGCOJDM-AWEZNQCLSA-N	318.289	0.982	0	40	DCAB	
COc1cccc(OC[C@H](O)CN2CCN(CCO)CC2)c1	19367380	KJHOZTGNZMVAGW-CQSZACIVSA-N	310.394	0.045	0	40	DCAB	
OCCN1CCN(C[C@@H](O)COCc2cccs2)CC1	68049556	IYVZFHXJIZYWIL-CYBMUJFWSA-N	300.424	0.236	0	40	DCAB	
C[C@H](C(=O)Nc1ncccn1)N1CCO[C@H](Cn2cccn2)C1	69372465	NOPCWEPEZSOWQO-OLZOCXBDSA-N	316.365	0.401	0	40	DCAB	
O=C1CCC(C(=O)Nc2ccccc2C(=O)NC2CC2)=NN1	8343979	SVHQVUTXVONRJW-UHFFFAOYSA-N	300.318	0.783	0	40	DCAB	
O=C(CNC[C@@H]1CCCN1c1cccnn1)NC1CCOCC1	72279443	HRAZTAVZCXHJKN-AWEZNQCLSA-N	319.409	0.330	0	40	DCAB	
Cn1c(=O)c2[nH]c(SCCCn3ccnc3)nc2n(C)c1=O	97102223	SZSOTRYZSWHPLK-UHFFFAOYSA-N	320.378	0.339	0	40	DCAB	
CNC(=O)c1ccc(=O)n(Cc2nc(-c3ccoc3)no2)c1	89391755	ASLQWANCLUXWMY-UHFFFAOYSA-N	300.274	0.899	0	40	DCAB	
CN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCn1cnnn1	524731994	SCMKJFYOBCIIAO-UONOGXRCSA-N	306.414	0.786	0	40	DCAB	biogenic
CN1CCO[C@](C)(C(=O)N2CCN(c3nccs3)CC2)C1	72379377	KBUNIEVSXYVMHB-AWEZNQCLSA-N	310.423	0.512	0	40	DCAB	
Cc1nc(CN2CCC(C)(c3[nH]ncc3C(N)=O)CC2)no1	72388884	WJQGZRJYSDOPQL-UHFFFAOYSA-N	304.354	0.754	0	40	DCAB	
CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1NCc1ccccc1	217363616	RBWFLVNWTYLYSV-QWHCGFSZSA-N	312.391	0.688	0	40	DCAB	
CN1C(=O)CC[C@@H](NC(=O)NC2CC(N3CCCCC3)C2)C1=O	570325858	SZCWWPQULKYVEX-WXRRBKDZSA-N	322.409	0.450	0	40	DCAB	
CN(C)C[C@H]1CO[C@]2(COCCN(C(=O)N3CCCC3)C2)C1	96051973	XGHDQXHFQOZUQA-GOEBONIOSA-N	311.426	0.871	0	40	DCAB	
Cn1[nH]cnc1=NC(=O)NCC1(N)C2CC3CC(C2)CC1C3	333097328	DHLCRRPNGGZXEB-UHFFFAOYSA-N	304.398	0.512	0	40	DCAB	
CCC[C@H](O)C[C@@H]1C[C@H](O)/C=C/[C@@H](O)[C@@H](O)C(C)(C)C(=O)O1	253390055	SGGHIPLOACRCAZ-NZXKUZLXSA-N	316.394	0.518	0	40	DCAB	biogenic,in-vitro
CC(=O)N1CC2(CCN(C(=O)c3cc[nH]n3)CC2)C[C@]1(C)CO	257284927	PEXAINLWDYESMB-OAHLLOKOSA-N	320.393	0.635	0	40	DCAB	
CN(C)C[C@@]1(O)CCN(C(=O)c2ccc3c(c2)OCCO3)C1	257321111	WADDMIHMQJJYTG-INIZCTEOSA-N	306.362	0.596	0	40	DCAB	
COCC(=O)NC[C@@H]1CCC2(CN(C(=O)C3CCC3)C2)OC1	575406767	SEPHTWRWNAGAGR-LBPRGKRZSA-N	310.394	0.557	0	40	DCAB	
CNC(=O)[C@@H]1CCC[C@@H]1Nc1ccn2c(C(=O)OC)cnc2n1	585142448	WQYRDWIEUAKLCY-ZJUUUORDSA-N	317.349	0.843	0	40	DCAB	
CNC(=O)CC[C@H]1[C@@H](OC)CCCN1C(=O)c1ccc(O)nc1	585276230	DVCGDDLOMPFGBI-STQMWFEESA-N	321.377	0.933	0	40	DCAB	
O=S1(=O)CC[C@H](NCCNC(=S)Nc2ccccc2)C1	12139546	SMCFIPIZZSNIJQ-LBPRGKRZSA-N	313.448	0.750	0	40	DCAB	
Cc1c(CN2CCC[C@]2(C)C(=O)N2CCOCC2)cnn1C	19746783	QCWXYMSNPQMDLW-MRXNPFEDSA-N	306.410	0.942	0	40	DCAB	
NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc(C(=O)O)c2)C1	20008098	CAOVBCRDNBHVGA-SNVBAGLBSA-N	312.347	0.271	0	40	DCAB	
COc1cc(N2CCN(Cc3nnc(C)o3)CC2=O)ccn1	1776008090	YARKTYGVAPVJNT-UHFFFAOYSA-N	303.322	0.630	0	40	DCAB	
CC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)O)cs2)CC1	13399550	MDHGYQITLPSEOR-UHFFFAOYSA-N	318.376	0.299	0	40	DCAB	
C[C@H]1COCCN1CCOc1ccc(S(N)(=O)=O)cc1	26451991	VKVFCAVKEWQDSB-NSHDSACASA-N	300.380	0.434	0	40	DCAB	
CC(=O)c1cc(C(=O)N2C[C@H]3CN(CC(C)C)C(=O)[C@H]3C2)n[nH]1	1565553592	FLCNQFVQBRFZQG-NEPJUHHUSA-N	318.377	0.799	0	40	DCAB	
CCOC(=O)CSc1nc(=O)[nH]c(C)c1C(=O)OCC	4317559	SYNKQKOREXGVHL-UHFFFAOYSA-N	300.336	0.910	0	40	DCAB	
Cn1c(=O)n(CC(=O)N[C@H]2CCCCNC2=O)c2ccccc21	40522181	SPGDKVWEOAPLQY-NSHDSACASA-N	316.361	0.125	0	40	DCAB	
C[C@@H](C(=O)NC(N)=O)N1C(=O)N[C@](C)(c2ccccc2)C1=O	2645853	RHUOAINZKRSBII-RMLUDKJBSA-N	304.306	0.037	0	40	DCAB	
CC(=O)NCCNC(=O)c1ccc(CN2C(=O)CCC2=O)cc1	32736282	YQMKFIUWTKPKNV-UHFFFAOYSA-N	317.345	0.202	0	40	DCAB	
CCC(CC)NC(=O)COC(=O)c1nc2nccc(C)n2n1	8191312	MYFZHKDQQHNGFM-UHFFFAOYSA-N	305.338	0.894	0	40	DCAB	
Cc1n[nH]c([C@@H]2CN(C(=O)Cc3c(C)nn(C)c3C)CCO2)n1	76045159	VWEMTSUTIMNJJK-ZDUSSCGKSA-N	318.381	0.606	0	40	DCAB	
O=C(CN1CCCS1(=O)=O)N1CCC[C@@H](n2cccn2)C1	69487820	XUPUMZYVSSZBED-GFCCVEGCSA-N	312.395	0.082	0	40	DCAB	
COC(=O)/C=C(/Nc1ccc(OC)cc1OC)C(=O)NCCO	12324270	QDSSGCSORSIUTD-FMIVXFBMSA-N	324.333	0.281	0	40	DCAB	
CS(=O)(=O)N1CCCC[C@@H]1C(=O)N1CCC[C@H](C(=O)O)C1	37436511	ILTWONWNPCQWMI-WDEREUQCSA-N	318.395	0.124	0	40	DCAB	
O=C1CCC(=O)N1CCN1CCN([C@H]2C[C@@H]3CC[C@@H]2C3)CC1	102694708	VFUIFMLWKCLJDR-KFWWJZLASA-N	305.422	0.942	0	40	DCAB	
CN1CC[C@@H](C(=O)Nc2cnn(C[C@@H]3CCCO3)c2)CC1=O	56954213	MVWALWTVPWXPEZ-YPMHNXCESA-N	306.366	0.869	0	40	DCAB	
O=C(CCN1C(=O)c2ccccc2C1=O)N[C@H]1CCCNC1=O	58181892	VTWGZWJVCJOZKR-LBPRGKRZSA-N	315.329	0.068	0	40	DCAB	
COCCN(CC(N)=O)S(=O)(=O)c1cc(F)ccc1F	58218402	LOWOOWHOUSZJII-UHFFFAOYSA-N	308.306	0.087	0	40	DCAB	
CNC(=O)CN1CCC(NC(=O)NCc2cccs2)CC1	28421856	BFNJGLOTZZWUDL-UHFFFAOYSA-N	310.423	0.758	0	40	DCAB	
COCCN1CCN(CC(=O)Nc2cc(C)nn2C)C[C@H]1C	69969441	LLBRBZOQSIIXSM-CYBMUJFWSA-N	309.414	0.320	0	40	DCAB	
CN(CCCS(C)(=O)=O)[C@@H]1CCCN(c2cccnn2)C1	69917422	YONGPBPBTLLVNT-CYBMUJFWSA-N	312.439	0.812	0	40	DCAB	
CS(=O)(=O)CCN1CCN(C(=O)[C@@H]2CC=CCC2)CC1	70005605	OAEOJJAMBCKMBQ-CYBMUJFWSA-N	300.424	0.532	0	40	DCAB	
O=C1CCN(C(=O)[C@@H]2CCCN(c3cnccn3)C2)CCN1	71839598	RILAIJQQQNXZIZ-GFCCVEGCSA-N	303.366	0.042	0	40	DCAB	
Cc1nn(C)c(C)c1C[C@H](C)C(=O)N1C[C@H]2OCCN(C)[C@@H]2C1	84012076	VNKFGBHXSURZPN-IUIKQTSFSA-N	320.437	0.757	0	40	DCAB	
O=C(N[C@H]1c2ccccc2C[C@H]1O)N[C@@H]1CC(=O)N(C2CC2)C1	79050192	QICLRHBCMWHHML-XFJVYGCCSA-N	315.373	0.707	0	40	DCAB	
COCCS(=O)(=O)CC(=O)NCCc1c(F)cccc1F	97437630	RVMCGWYSFKQFGW-UHFFFAOYSA-N	321.345	0.685	0	40	DCAB	
COC(=O)c1ccc(NC(=O)CSC[C@@H](N)C(=O)O)cc1	27525897	IQJSRECQYNSXCJ-SNVBAGLBSA-N	312.347	0.557	0	40	DCAB	
O=C1CCCN1C[C@H]1CO[C@@H]2CN(c3ncc(F)cn3)C[C@H]12	306124822	CALKIOYGHYQUOF-CYZMBNFOSA-N	306.341	0.689	0	40	DCAB	
CCn1cc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)c(C(N)=O)n1	36610950	SLOXBVAAIYAGOB-IFFSRLJSSA-N	318.333	0.463	0	40	DCAB	
C[C@@H](CN1CCc2ccccc2C1)NCc1noc(C(N)=O)n1	534648519	QBZKICJSRRPDQC-NSHDSACASA-N	315.377	0.705	0	40	DCAB	
O=C(Cn1nc(N2CCOCC2)ccc1=O)Nc1ccccn1	71282873	FCSIINXAYLRODK-UHFFFAOYSA-N	315.333	0.114	0	40	DCAB	
C[C@]1(C(N)=O)CN(C(=O)CCN2CCc3ccccc32)CCO1	72378235	RCEQRDVUDUKPCP-QGZVFWFLSA-N	317.389	0.542	0	40	DCAB	
CCOc1cccc(S(=O)(=O)N2CCO[C@H](C(=O)O)C2)c1	566053236	HTTPNEFIHILALC-LBPRGKRZSA-N	315.347	0.559	0	40	DCAB	
CCN(CC)CCNC(=O)Cc1ccc(-n2cnnn2)cc1	32502479	VQYKDPLDZFPCMJ-UHFFFAOYSA-N	302.382	0.663	0	40	DCAB	
COc1cc(C)nc(NC(=S)NCCN2CCOCC2)n1	225905080	PVLRAORLUFBJBZ-UHFFFAOYSA-N	311.411	0.412	0	40	DCAB	
CC1CCN(C[C@@H]2OC[C@H](NCc3nccn3C)[C@H]2O)CC1	514289717	ZGZPPCIINXRKFY-OFQRWUPVSA-N	308.426	0.370	0	40	DCAB	biogenic,in-vitro
CCO[C@@H]1CCN(C(=O)CNC(C)=O)[C@@H]1Cc1cccnc1	96200503	XVXOEVWYVXFTPV-HUUCEWRRSA-N	305.378	0.766	0	40	DCAB	
COCC(=O)NC[C@]12COC[C@H]1CN(Cc1cccnc1)C2	96108399	HJMPLSVDLVEILJ-ZBFHGGJFSA-N	305.378	0.293	0	40	DCAB	
O=C(CCO)N1CCC[C@]2(C[C@H](Nc3ncc(F)cn3)CO2)C1	96223739	IBKACNAVSBORMB-WFASDCNBSA-N	324.356	0.560	0	40	DCAB	
O=C(Nc1cccnc1)[C@@H]1CCCN(c2ccc3nnnn3n2)C1	95479626	AMIIIHUBNCOWTG-LLVKDONJSA-N	324.348	0.769	0	40	DCAB	
Cn1ccnc1CN1CC[C@]2(CC(=O)N(c3cncnc3)C2)C1	96239195	PWKSNVFDTVMBNE-INIZCTEOSA-N	312.377	0.839	0	40	DCAB	
C[C@@H]1CCN(C(=O)NC[C@H](c2cnn(C)c2)N(C)C)[C@H]1CO	249036757	CHGQHSNMHPTCSG-BNOWGMLFSA-N	309.414	0.435	0	40	DCAB	
O=C(CN1C[C@@H](O)[C@H](Oc2cccc(F)c2)C1)N1CCOCC1	257313474	USQPRFFEIAESCC-HUUCEWRRSA-N	324.352	0.108	0	40	DCAB	
Cc1ccn(CCC(=O)N2CCO[C@H](c3cnccn3)C2)n1	257314730	UYFNPDDWYMQLGG-AWEZNQCLSA-N	301.350	0.972	0	40	DCAB	
CCO[C@H]1C[C@H](NC(=O)c2cn(CC(=O)N(C)C)nn2)C1(C)C	75143248	LACPVOGDQXEZJK-RYUDHWBXSA-N	323.397	0.300	0	40	DCAB	
O=C(N[C@@H]1COC[C@@H](O)[C@H]1O)c1cc(Cl)ccc1Cl	643585202	SKDDKZZDZINSNR-MXWKQRLJSA-N	306.145	0.844	0	40	DCAB	
NC(=O)[C@]1(F)CCN(C(=O)c2ccc3nc(C4CC4)cn3n2)C1	1888859904	PAKKTALDGYFNRP-HNNXBMFYSA-N	317.324	0.646	0	40	DCAB	
CN(CC1CN(c2ncnc3[nH]cnc23)C1)S(=O)(=O)C1CC1	1888863898	AUWXXRDVRAKQBU-UHFFFAOYSA-N	322.394	0.213	0	40	DCAB	
Cc1nccc(C(=O)N2CC[C@@H]3OCC(=O)N(C)C[C@H]3C2)n1	2037984662	IVKBGYXJRRVQSU-AAEUAGOBSA-N	304.350	0.104	0	40	DCAB	
O=C(N1CCn2c(COc3ncccn3)nnc2C1)C1(F)CC1	1565546408	AJZWZRWHVLXDBT-UHFFFAOYSA-N	318.312	0.491	0	40	DCAB	
CN(C)Cc1noc2c1C[C@@H](NC(=O)c1cnn(C)c1)CC2	2055730159	GOGJUIVFIUMENH-NSHDSACASA-N	303.366	0.757	0	40	DCAB	
CNC(=O)NC(=O)CN1c2ccccc2[C@H](C(N)=O)C[C@H]1C	40068529	VXBHVNOGOZAKCH-MWLCHTKSSA-N	304.350	0.310	0	40	DCAB	
CCOC(=O)N1CCC(C(=O)NC(C)(C)C(=O)OC)CC1	30578639	VMVBBDBWSVSEFR-UHFFFAOYSA-N	300.355	0.923	0	40	DCAB	
Cc1cc(NC(=O)NC[C@@H]([C@@H]2CCOC2)N2CCOCC2)no1	40490220	AYAYZHWFEUAKPJ-OLZOCXBDSA-N	324.381	0.842	0	40	DCAB	
C[C@@H]1O[C@@H](Nc2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	4092569	HWRAWYGCOWASEC-KHIDNNIESA-N	323.267	0.825	0	40	DCAB	
CN(Cc1ccsc1)C(=O)CN[C@H]1CCc2ncnn2C1	69894525	ZHLJVQGVOBERDU-LBPRGKRZSA-N	305.407	0.903	0	40	DCAB	
COC(=O)C12C3[C@H]4[C@H]1C1[C@@H]2[C@H]3C4(Br)C12OCCO2	103107911	AGFXBZCHSCIOAO-PTLLAYRRSA-N	313.147	0.788	0	40	DCAB	
Cc1cc(NC(=O)[C@@H](C)OC(=O)CN(C)c2ncccn2)no1	23173597	ZEGYKVWZFNLYNV-SNVBAGLBSA-N	319.321	0.780	0	40	DCAB	
O=C(Nc1nnc(C(F)(F)F)s1)c1cc(=O)[nH]c(=O)[nH]1	59387046	BXYQLRANQHZMDB-UHFFFAOYSA-N	307.213	0.186	0	40	DCAB	
CCc1ccc(C(=O)N2CCN(CC(=O)NC(N)=O)CC2)cc1	27744606	NZAZGZAYGXKOQM-UHFFFAOYSA-N	318.377	0.202	0	40	DCAB	
O=C(Cn1nnc(-c2ccco2)n1)N[C@@H]1CCc2nccn2C1	65516226	RILYZPUHWBQCLQ-SNVBAGLBSA-N	313.321	0.261	0	40	DCAB	
CNC(=O)NCC(=O)N1CCN(C(=O)c2ccc(C)s2)CC1	90027963	AVULTCCSXBZYJW-UHFFFAOYSA-N	324.406	0.270	0	40	DCAB	
CS(=O)(=O)NCCNS(=O)(=O)c1ccc(Cl)cc1	8169555	XLQXMNMPFSZVKN-UHFFFAOYSA-N	312.800	0.168	0	40	DCAB	
NC(=O)CNC(=O)c1cccc(I)c1	8160071	POUAVMDZTXOBDG-UHFFFAOYSA-N	304.087	0.506	0	40	DCAB	
CCOC[C@H](O)CN1CCN(C(=O)Cc2ccc(C)nc2)CC1	70040911	CVIDWHBLVFSUCY-MRXNPFEDSA-N	321.421	0.474	0	40	DCAB	
CC(=O)N1CCC[C@H]1[C@@H]1CCCN1CC(=O)Nc1nncs1	69739189	FYYCPKCXPOCQLP-RYUDHWBXSA-N	323.422	0.952	0	40	DCAB	
C[C@@H]1c2cc(F)ccc2CCN1C(=O)c1nc(O)[nH]c(=O)c1N	95405601	RZXSONPPPRJQSX-SSDOTTSWSA-N	318.308	0.956	0	40	DCAB	
Cn1ccc(S(=O)(=O)NCCNC(=O)[C@@H]2CC=CCC2)c1	95973248	CJOIFQAULJTAFM-GFCCVEGCSA-N	311.407	0.776	0	40	DCAB	
CCN1CCN(C[C@@H](C)CNC(=O)N2CCO[C@H](C)C2)CC1	74659036	DWMCVOVIDGSMER-LSDHHAIUSA-N	312.458	0.690	0	40	DCAB	
CCCOc1nccnc1N1CC[C@@H](S(=O)(=O)NC)C1	527933959	JPEAPCONVXONEP-SNVBAGLBSA-N	300.384	0.393	0	40	DCAB	
CN(CCn1cccn1)S(=O)(=O)c1csnc1C(=O)O	569118031	NGBJFHYSBVQLLM-UHFFFAOYSA-N	316.364	0.359	0	40	DCAB	
CN(C(=O)[C@@H]1Cc2ccccc2C(=O)O1)[C@H]1CCS(=O)(=O)C1	44891684	JOWCZJYKRAEFGS-AAEUAGOBSA-N	323.370	0.414	0	40	DCAB	
CNC(=O)[C@@H](C1CC1)N1CCC[C@H]1C(=O)NCc1cccnc1	225404710	YRUNYTDCGBMAIJ-LSDHHAIUSA-N	316.405	0.687	0	40	DCAB	biogenic,in-vitro
CS(=O)(=O)N1CCC[C@@]12CCCN(C(=O)[C@@H]1CCCO1)C2	96071562	LOINRTWWYVTCBQ-GXTWGEPZSA-N	316.423	0.582	0	40	DCAB	
CN(CCn1cnnc1)CC(=O)NC[C@@H]1Cc2ccccc2O1	96466228	DEIODAIUSBAQII-AWEZNQCLSA-N	315.377	0.330	0	40	DCAB	
CC(=O)N1CCO[C@H]2CCN(C(=O)Cc3cccnc3)CC[C@H]21	96249517	QRUBYRTWKIGQNU-CVEARBPZSA-N	317.389	0.862	0	40	DCAB	
COCCN1CCC2(CCN(C(=O)c3cnccn3)CC2)C1=O	96157778	REXJSFRUYORUKW-UHFFFAOYSA-N	318.377	0.578	0	40	DCAB	
CC(=O)N1CCOC[C@]2(CN(Cc3ccncc3)CCO2)C1	96049913	JCOQUFKSSBQDTP-INIZCTEOSA-N	305.378	0.531	0	40	DCAB	
CNc1cc(C)nc([C@H]2COCCN2S(=O)(=O)N(C)C)n1	257214481	CMDNYSGANMUSLY-SNVBAGLBSA-N	315.399	0.006	0	40	DCAB	
Cc1cc(O)nc([C@H]2CN(C(=O)c3cncnc3)CCO2)n1	257248803	JFGYFTZDJKTBEG-LLVKDONJSA-N	301.306	0.494	0	40	DCAB	
CS(=O)(=O)Nc1ccc2c(c1)[C@@H](NS(C)(=O)=O)CCC2	282294031	LSKFRCHZUUQYNU-LBPRGKRZSA-N	318.420	0.985	0	40	DCAB	
C[C@H](C(=O)N(C)Cc1nc2ccccc2c(=O)[nH]1)S(C)(=O)=O	44966888	GZEXMEJLDINMOS-SECBINFHSA-N	323.374	0.315	0	40	DCAB	
COC(=O)CCn1c(SCC(N)=O)nc2ccccc2c1=O	5349392	PIIOJNQUJXNJJH-UHFFFAOYSA-N	321.358	0.537	0	40	DCAB	
CCOc1ccc(CCC(=O)NC[C@@H]2COC[C@@H](O)[C@H]2O)cc1	643585119	JYWRDVOUDSPDCA-UNEWFSDZSA-N	323.389	0.502	0	40	DCAB	
O=C(c1cc2c(nn1)CCC2)N1CCN(c2ncccn2)CC1	1888860277	LOIDCHXYOVZTGL-UHFFFAOYSA-N	310.361	0.718	0	40	DCAB	
COC(=O)C1=NN[C@@H]2C(=O)N(c3cc(C)ccc3C)C(=O)[C@H]12	100050359	GUTVTRKIDBAZQV-QWRGUYRKSA-N	301.302	0.294	0	40	DCAB	
CCN1C(=O)CCC12CCC(NC(=O)c1ncn(C)n1)CC2	1565551589	SWTSBFQRJKHYPS-UHFFFAOYSA-N	305.382	0.869	0	40	DCAB	
COC(=O)CSc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1	4959694	NCQGYWLUJPYOMO-UHFFFAOYSA-N	324.318	0.463	0	40	DCAB	
Cn1nnc2c(=O)n(CC(=O)N3CCc4ccccc43)cnc21	12443914	ZCJFGCRMSFCJID-UHFFFAOYSA-N	310.317	0.114	0	40	DCAB	
CCOC(=O)N1CCC(NS(=O)(=O)N2CCCCC2)CC1	22843004	AQIDNHYPHMWGEE-UHFFFAOYSA-N	319.427	0.928	0	40	DCAB	
Cc1cc(C(=O)N2CCC3(CC(NS(C)(=O)=O)C3)C2)[nH]n1	108526001	YBIHAYAGXGBZOB-UHFFFAOYSA-N	312.395	0.262	0	40	DCAB	
CN(C)C(=O)COc1ccc(NC(=O)c2nccnc2N)cc1	25657973	IJKVPYOUXNCVFH-UHFFFAOYSA-N	315.333	0.778	0	40	DCAB	
COCCNC(=O)Cn1nc(-c2ccc(F)cc2)ccc1=O	35315617	NWUUJNYQZPVSOL-UHFFFAOYSA-N	305.309	0.812	0	40	DCAB	
COc1ccc(NC(=O)NCCC(=O)N2CCOCC2)cn1	48019439	HKJHOAPLLRHBHP-UHFFFAOYSA-N	308.338	0.461	0	40	DCAB	
C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)S(=O)(=O)c1nncn1C	44947180	LMIGAWNIBLXLBS-MXWKQRLJSA-N	314.411	0.672	0	40	DCAB	
NS(=O)(=O)c1cnc(N2CC[C@H](N3CCCC3)C2)s1	58306283	LQAXWWQTRDMUGX-VIFPVBQESA-N	302.425	0.465	0	40	DCAB	
CC[C@@H]1CN(C(=O)CN2CCC[C@H](Cn3cncn3)C2)CCO1	69841454	ZUHQHHIITZRSGN-LSDHHAIUSA-N	321.425	0.628	0	40	DCAB	
Cc1noc([C@H](C)N2CCN(CCCS(C)(=O)=O)CC2)n1	69534231	WOWJELRPQRBZPY-NSHDSACASA-N	316.427	0.491	0	40	DCAB	
COc1cccc(/C=C/C(=O)N2CCCN(CC(N)=O)CC2)c1	69593577	NTSLJYLPLQDUQM-VOTSOKGWSA-N	317.389	0.728	0	40	DCAB	
CC1=C(C(=O)OC(C)C)[C@@]2(O)C(=O)c3ccccc3[C@@]2(O)N1	13471089	SPEITRFVNOZBRU-CVEARBPZSA-N	303.314	0.588	0	40	DCAB	
CCCS(=O)(=O)NC[C@H](Cc1ccc(F)cc1)C(N)=O	69627231	PISOYFVXDGJWEH-NSHDSACASA-N	302.371	0.799	0	40	DCAB	
CC(=O)N[C@H](CC(=O)NCC(=O)NC1CC1)c1ccc(C)cc1	39985569	QMQZHGTWVQBZES-OAHLLOKOSA-N	317.389	0.957	0	40	DCAB	
Cc1cc([C@H](C)C(=O)N2CC[C@@]3(C2)NC(=O)NC3=O)c(C)o1	72290658	XURNYGBPGDFNLU-VFZGTOFNSA-N	305.334	0.810	0	40	DCAB	
CN(C)C(=O)N1CCC[C@H](C(=O)N[C@@H](C(=O)O)C(C)(C)C)C1	95350377	DTZOTRMURFJHPL-QWRGUYRKSA-N	313.398	0.996	0	40	DCAB	
CN(C)c1cc(C(=O)N2CCN([C@@H]3CCC[C@H]3O)CC2)ccn1	89322966	QYMHVZSJZHURSY-HUUCEWRRSA-N	318.421	0.819	0	40	DCAB	
Cc1ccc(C(=O)NC[C@@H]2CN(CC(C)C)CCO2)c(=O)[nH]1	75118568	IGGKDWRTNACFIJ-CYBMUJFWSA-N	307.394	0.770	0	40	DCAB	
CCn1cccc(CNC(=O)N2C[C@@H](N)C3(CCC3)C2)c1=O	1553482560	YTFVDYSLJLOSEW-CYBMUJFWSA-N	304.394	0.891	0	40	DCAB	
CN(CCC(=O)N1CCO[C@](C)(C(N)=O)C1)Cc1ccccn1	72379796	UWMOMCRKQKBILP-INIZCTEOSA-N	320.393	0.006	0	40	DCAB	
Cc1nnc(CNC(=O)C2CN(C(=O)c3cccs3)C2)o1	62022617	WDESSSCNGQULMF-UHFFFAOYSA-N	306.347	0.828	0	40	DCAB	
Cc1nc(CN2CCN([C@H](C(N)=O)c3ccccc3)CC2)no1	74311216	QBSUXZJENPMYTP-HNNXBMFYSA-N	315.377	0.722	0	40	DCAB	
COc1ccnc(N2CCN(c3ncnc4nc[nH]c34)CC2)n1	263739868	RFBNAERHOUXOHI-UHFFFAOYSA-N	312.337	0.478	0	40	DCAB	
COc1ccccc1OCCNC(=O)C(=O)Nc1ccn[nH]1	49548308	JEXSRBKTXJBKML-UHFFFAOYSA-N	304.306	0.552	0	40	DCAB	
CCOC(=O)c1cc(C)nn(CC(=O)NC[C@@H]2CCCO2)c1=O	225962307	YXQVNFGNHWZITE-NSHDSACASA-N	323.349	0.024	0	40	DCAB	
O=C([C@@H]1CC(=O)N(c2n[nH]c3ccccc23)C1)N1CCOCC1	95479298	AWTJNORYPQDEBB-LLVKDONJSA-N	314.345	0.775	0	40	DCAB	
CCCS(=O)(=O)N1CCC[C@@H]1C(=O)NCc1ccncn1	330833694	VJGUTSDPKWOFBI-GFCCVEGCSA-N	312.395	0.297	0	40	DCAB	
Cn1cc(C[C@H]2[C@H](NS(C)(=O)=O)CCN2CC2CC2)cn1	96200972	JMABVQJEGGXDHS-KGLIPLIRSA-N	312.439	0.365	0	40	DCAB	
CCCS(=O)(=O)N1C[C@@H]2C[C@@H](Cc3nc(C)no3)O[C@@H]2C1	96218145	QUKGNKFYLDKFDB-SDDRHHMPSA-N	315.395	0.750	0	40	DCAB	
CNC(=O)[C@H]1COC2(CN(Cc3sccc3C)C2)CN1C	248092644	VVMUWDOOLJWPRH-GFCCVEGCSA-N	309.435	0.688	0	40	DCAB	
Cc1cc(C)nc([C@H]2CCN(CC(=O)N3CCOCC3)C2)n1	257289245	PXSQYVGBNFJZBQ-AWEZNQCLSA-N	304.394	0.742	0	40	DCAB	
Cc1ccc(=O)n(CC(=O)N2CCC[C@H](c3cnccn3)C2)n1	257267522	MHQDOEAZLKVCRK-ZDUSSCGKSA-N	313.361	0.748	0	40	DCAB	
O=C(c1cnccn1)N1CCO[C@@H](CCc2cc(O)ncn2)C1	257239336	HOVBBTAUANPTDT-LBPRGKRZSA-N	315.333	0.446	0	40	DCAB	
CN1C(=O)C2(CCN(CC(N)=O)CC2)C[C@@H]1Cc1ccccn1	257237870	HIOKJKVDRWNBOK-AWEZNQCLSA-N	316.405	0.422	0	40	DCAB	
Cc1ccc(CN(CC(=O)O)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1	575419955	BOGJLVYZHQZHOV-OLZOCXBDSA-N	313.375	0.040	0	40	DCAB	
CN1C(=O)c2cccn2[C@H]2CN(C(=O)Cc3ccn(C)n3)C[C@@H]21	585109856	BEQVEJQEKRMXSM-KBPBESRZSA-N	313.361	0.302	0	40	DCAB	
CCOCC(=O)N1Cc2cncn2[C@H](C(=O)NCC2CC2)C1	585095793	LATGGCWVZRFDMA-ZDUSSCGKSA-N	306.366	0.329	0	40	DCAB	
COCCNC(=O)c1cn2c(n1)[C@@H](C)N(C(=O)C1(F)CC1)CC2	585096527	RNJZBQYJENXSAF-SNVBAGLBSA-N	324.356	0.665	0	40	DCAB	
Cn1c(CN2CCO[C@@H](Cn3cccn3)C2)nnc1C1CC1	69391802	MAJDRQYLEGICSY-CYBMUJFWSA-N	302.382	0.790	0	40	DCAB	
CC[C@H]1CN([C@@H](C)C(=O)Nc2ncccn2)CCN1CCOC	69738105	HQAZVIGLUDLENK-KBPBESRZSA-N	321.425	0.846	0	40	DCAB	
CCOC(=O)C(C[C@@H](CC(=O)OC)C(=O)OC)C(=O)OCC	15021704	PDGWFPBGXKTEDS-VIFPVBQESA-N	318.322	0.471	0	40	DCAB	
CC(C)c1nc(SCC(=O)O)c2c(=O)n(C)c(=O)n(C)c2n1	7347062	UXABAHTVJBPNIP-UHFFFAOYSA-N	324.362	0.327	0	40	DCAB	
CCN1C(=O)CC[C@H]1c1nc(CNC2CCN(C)CC2)no1	1775963805	DNRRFGMHSKARIM-LBPRGKRZSA-N	307.398	0.937	0	40	DCAB	biogenic,in-vitro
Cc1ncncc1C(=O)N1CCO[C@@]2(CCCCN(C)C2=O)C1	2037978213	ISFVAYVIFUTEAV-INIZCTEOSA-N	318.377	0.639	0	40	DCAB	
CCn1nccc1C(=O)N1CC[C@]2(COCC(=O)N(C)C2)C1	2037984889	QQUIQUNDEVRLKY-OAHLLOKOSA-N	306.366	0.224	0	40	DCAB	
O=S(=O)(NC[C@@]1(OCCO)CCOC1)c1ccccc1	657086205	QFCMQLUDPYBCJK-ZDUSSCGKSA-N	301.364	0.133	0	40	DCAB	
NC(=O)Cn1c(CO)cnc1SCC(=O)Nc1ccccc1	9827627	AZIAUQZDDXYESN-UHFFFAOYSA-N	320.374	0.592	0	40	DCAB	
CN(C(=O)[C@@H]1CCCC[C@@H]1C(=O)O)[C@@H]1CCS(=O)(=O)C1	16033743	YKGNFQSXCHNISB-MXWKQRLJSA-N	303.380	0.523	0	40	DCAB	
C[C@@H](C(=O)NCc1ccnc(N2CCOCC2)c1)n1cncn1	30108486	LNTYOKMPIHGIPU-LBPRGKRZSA-N	316.365	0.387	0	40	DCAB	
C[C@H](NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1)[C@H]1CCCO1	46219888	TVFTZUVZMWGIMY-QJPTWQEYSA-N	304.412	0.342	0	40	DCAB	
COC(=O)C1=NN[C@@]2(CC(=O)N(c3ccc(C)c(C)c3)C2=O)C1	507313	HCQXWJUOUFUEDF-MRXNPFEDSA-N	315.329	0.828	0	40	DCAB	
C[C@@H]1CCCN(S(=O)(=O)N(CC(N)=O)C2CCCC2)C1	47281706	CJUFPUDSPJAGGP-LLVKDONJSA-N	303.428	0.693	0	40	DCAB	
O=C1NC(=O)[C@H](CC(=O)N2CCC(c3ccccc3)CC2)N1	43494130	BORLIGCOYUVKQA-ZDUSSCGKSA-N	301.346	0.991	0	40	DCAB	
COC(=O)[C@H](F)CN1CCN(CCN2[C@@H](C)CC[C@H]2C)CC1	107051818	DHRKINHRJKVRHU-QLFBSQMISA-N	315.433	0.988	0	40	DCAB	
C[C@H](NC(=O)N[C@@H]1c2ccccc2C[C@@H]1O)c1nncn1C	57004916	PMNNVQSAFTVXML-TVYUQYBPSA-N	301.350	0.834	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1	17087050	LEHADNOAODUGMN-VIFPVBQESA-N	312.347	0.374	0	40	DCAB	
C[C@H](C(=O)NCc1ccnc(N2CCOCC2)c1)n1cccn1	45522712	VOAKCUZBRBXQAF-CYBMUJFWSA-N	315.377	0.992	0	40	DCAB	
Cc1ccc(CNC(=O)NCC(=O)NCC(F)(F)F)cn1	69589550	TZZPTUCSGHKEDY-UHFFFAOYSA-N	304.272	0.868	0	40	DCAB	
O=C(CN1CCC[C@@H]1Cn1cncn1)NCc1ccccn1	69620997	DFZLROHBNJSYOT-CQSZACIVSA-N	300.366	0.454	0	40	DCAB	
O=C1C[C@H](C(=O)NCCCN2CCOCC2)c2ccccc2N1	65417517	DZZHHXWYRMKTEP-AWEZNQCLSA-N	317.389	0.951	0	40	DCAB	
CCOC(=O)c1cc(NC(=O)c2c(C(=O)O)cnn2C)[nH]n1	20616519	IADGTVZKDKEZDD-UHFFFAOYSA-N	307.266	0.270	0	40	DCAB	
CN(CC(=O)N1CCOCC1)C[C@H]1CCCN1c1cccnn1	72279448	MYVZMYIUEVFUOG-CQSZACIVSA-N	319.409	0.236	0	40	DCAB	
CCCC[C@H](NC(N)=O)C(=O)N[C@@H](C(N)=O)c1ccccc1	71831118	XUFXYPLYVDEWRF-NWDGAFQWSA-N	306.366	0.556	0	40	DCAB	
CC(=O)c1cn(CC(=O)N(C)c2ccccc2)c(=O)n(C)c1=O	79098627	ULHUCYZSLXVJIO-UHFFFAOYSA-N	315.329	0.413	0	40	DCAB	
Cc1occc1C(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	71927913	NYNFTIJDFWIUGM-LBPRGKRZSA-N	312.391	0.533	0	40	DCAB	
CCN(CCO)C(=O)C1=NN(c2ccc(F)cc2)[C@@H](C(N)=O)C1	97177158	FTQINVKNRMRVNS-CYBMUJFWSA-N	322.340	0.087	0	40	DCAB	
Cc1nnnn1[C@@H](Cc1ccc(F)cc1)C(=O)NCCCO	97367475	ZYTLMFQWBWBLQB-ZDUSSCGKSA-N	307.329	0.403	0	40	DCAB	
CC(=O)N1CCC(NC(=O)[C@H]2Cc3ccccc3CN2)CC1	95949713	GGAAREXFPGDILJ-MRXNPFEDSA-N	301.390	0.828	0	40	DCAB	
COCCN(C)C(=O)Cc1c(C)nc(-c2ccccn2)[nH]c1=O	75121786	MREMKXQRAVTQQE-UHFFFAOYSA-N	316.361	0.788	0	40	DCAB	
Cc1occc(=O)c1OCc1noc(C(=O)NC[C@@H](C)O)n1	32095622	GSTREOOQCJGVKH-SSDOTTSWSA-N	309.278	0.021	0	40	DCAB	
Cc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](C(N)=O)CC(=O)N3)cc1	40400553	HOJVVRIWMDDLIX-SECBINFHSA-N	313.317	0.733	0	40	DCAB	
COc1ccc(OC)c2c1c(=O)cc(C)n2Cc1nnn[nH]1	40175651	JQTCDPFGGUFUSX-UHFFFAOYSA-N	301.306	0.889	0	40	DCAB	
O=C(N[C@@H]1C[C@@H](CO)[C@H](O)C1)c1cc(-c2ccccc2)n[nH]1	85468449	UZYPTTZDNVZLMP-YWPYICTPSA-N	301.346	0.938	0	40	DCAB	
COCCN1CC2(CCN(C(=O)c3cscn3)CC2)C1=O	96202839	OJAPWTPHFSOVPR-UHFFFAOYSA-N	309.391	0.854	0	40	DCAB	
COCC(=O)N1CCC[C@@]2(C[C@H](Nc3ccc(C)nn3)CO2)C1	96048483	PFUCIASRUFQWFJ-XJKSGUPXSA-N	320.393	0.993	0	40	DCAB	
CCS(=O)(=O)NC(=O)c1cc(Br)cnc1OC	144226462	VAMDBHNUYUSOAN-UHFFFAOYSA-N	323.168	0.932	0	40	DCAB	
COC(=O)c1nnn(CC(=O)c2ccc(F)cc2)c1C(=O)OC	98211151	FFIREINYQKOBRZ-UHFFFAOYSA-N	321.264	0.873	0	40	DCAB	
Cc1ccc(Br)c(S(=O)(=O)NCCC(N)=O)c1	96487433	INDUQOWRGFMWJZ-UHFFFAOYSA-N	321.196	0.911	0	40	DCAB	
Cn1cc(CN2C[C@@H](C(=O)NC3CC3)C[C@H]3OCC[C@H]32)cn1	96057657	KOJHIPAVGVOPRT-NWANDNLSSA-N	304.394	0.678	0	40	DCAB	
O=C(c1ccncc1)N1CC[C@H]2[C@H]1CCN2S(=O)(=O)C1CC1	96055822	NZIJKULPVMFYMV-KGLIPLIRSA-N	321.402	0.863	0	40	DCAB	
O=C(NC[C@@]1(O)CCCN(c2ncccn2)C1)c1ccon1	257263839	LRSCRSUGAGFYQS-AWEZNQCLSA-N	303.322	0.226	0	40	DCAB	
CC(C)(C)OC(=O)N[C@@H]1CC[C@H](O)[C@@H](N2CCOCC2)[C@@H]1O	257243543	IHLQYLVMYWAYSG-YVECIDJPSA-N	316.398	0.096	0	40	DCAB	
O=C1CO[C@@H](CNC(=O)C2CCNCC2)[C@@H](c2ccccc2)N1	585285057	LRYKFBZLKHLIPB-GOEBONIOSA-N	317.389	0.359	0	40	DCAB	
Cn1c(CN2CCOc3ccccc3C2)cc(=O)n(C)c1=O	44976924	GUTASQUKBZNSMG-UHFFFAOYSA-N	301.346	0.479	0	40	DCAB	
CC[C@@]1(c2ccccc2)NC(=O)N(CCS(C)(=O)=O)C1=O	53130003	IIBBAQGNWIQSKO-AWEZNQCLSA-N	310.375	0.888	0	40	DCAB	
O=C(CN1C(=O)CCC1=O)N1CCC(Cn2cccn2)CC1	62017802	HOVFQOIQTSHFMG-UHFFFAOYSA-N	304.350	0.271	0	40	DCAB	
Oc1cc(N2CCN(c3ccnc(C4CC4)n3)CC2)nc(O)n1	1565520768	NUPYJIBNUIYZLX-UHFFFAOYSA-N	314.349	0.882	0	40	DCAB	
COC(=O)NCP(=O)(CNC(=O)OC)CNC(=O)OC	5573718	XSUYDPVDKXUCLQ-UHFFFAOYSA-N	311.231	0.290	0	40	DCAB	
C[C@H](C(=O)O)c1ccc(-n2nnc3c(O)nnc(O)c32)cc1	16958840	JMYWCIDVJQKLDI-LURJTMIESA-N	301.262	0.810	0	40	DCAB	
CC(C)OCCn1c(Cl)nc2c1c(=O)n(C)c(=O)n2C	24536250	MLTJLWNUMYBKSW-UHFFFAOYSA-N	300.746	0.512	0	40	DCAB	
CC(C)N1C[C@]2(CCN(C(=O)c3cnco3)C2)COCC1=O	2037984307	XCSHEHBTSVHKGN-OAHLLOKOSA-N	307.350	0.774	0	40	DCAB	
CCCc1cnc2c(c1SCC(N)=O)c(=O)n(C)c(=O)n2C	10216699	IJRVZNDMWNRVHM-UHFFFAOYSA-N	322.390	0.162	0	40	DCAB	
Cc1ccc(-n2cc(C(=O)NCCN3CCOCC3)nn2)cc1	32488261	KZQHTMUZRQNENN-UHFFFAOYSA-N	315.377	0.638	0	40	DCAB	
CCOC(=O)[C@H](C[C@](CO)(C(C)=O)C(=O)OCC)C(C)=O	1670540	VTQKQEPGWWARIG-RISCZKNCSA-N	302.323	0.276	0	40	DCAB	
CC(=O)Cc1nsc(NC(=O)C[C@@H]2SC(=O)NC2=O)n1	2671274	OMJZWZCDTZSBSN-YFKPBYRVSA-N	314.348	0.350	0	40	DCAB	
O=C(C[C@H](NC[C@@H]1CCCO1)C(=O)O)Nc1cccc(O)c1	4186581	WBCNTXYDQOVPSX-STQMWFEESA-N	308.334	0.943	0	40	DCAB	
CCNC(=O)c1cc(S(=O)(=O)N[C@H](C)C(=O)O)c(C)s1	6680062	WFHALDOYOZFFJH-ZCFIWIBFSA-N	320.392	0.558	0	40	DCAB	
CNc1nc(N2CCN(C=O)CC2)nc2c1C(=O)C[C@@H](C)C2	10157641	GDGGFMGNIJSCKL-JTQLQIEISA-N	303.366	0.562	0	40	DCAB	
CC(C)NC(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CCO)nn1	8297955	RVGLVQANUUTYOV-YUELXQCFSA-N	321.425	0.048	0	40	DCAB	biogenic,in-vitro
CCn1cnnc1CNC(=O)[C@@H]1Cc2ccccc2C(=O)O1	47021197	LOEMSYVJISCOAH-LBPRGKRZSA-N	300.318	0.696	0	40	DCAB	
CCn1nc(C(=O)N2C[C@@H](C)[C@@H](N3CCOCC3)C2)ccc1=O	76053301	PSLBLSKJYFUXOK-OCCSQVGLSA-N	320.393	0.056	0	40	DCAB	
Cn1cnnc1SC[C@H](O)CN1C(=O)c2ccccc2C1=O	25346849	DKTDGJITZSQQNK-SECBINFHSA-N	318.358	0.564	0	40	DCAB	
COc1cccc(C(=O)NN2C(=O)[C@H]3[C@H]4C=C[C@@H](O4)[C@@H]3C2=O)c1	104567417	IGKRMRJBZRFISX-NDBYEHHHSA-N	314.297	0.278	0	40	DCAB	
CC(=O)N[C@@H]1CCCN(C(=O)C[S@@](=O)[C@H](C)C(C)C)C1	107523540	RSJLQBQELXUNNA-YZRASEIHSA-N	302.440	0.907	0	40	DCAB	
C[C@H](NC(=O)NCCCN(C)S(C)(=O)=O)c1ccncc1	47902711	RUMQDERLFPLZNC-NSHDSACASA-N	314.411	0.723	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1nnc(C(C)C)s1	26601133	OTBHKSVIWKVWEB-UHFFFAOYSA-N	323.378	0.918	0	40	DCAB	
Cc1ccc(S(=O)(=O)NC[C@H]2CCCCN2)cc1C(N)=O	44492848	PZWPCJVFRDBUBF-LLVKDONJSA-N	311.407	0.514	0	40	DCAB	
C[C@H](C(=O)N1CCOCC1)S(=O)(=O)c1ccc(F)c(F)c1	44948383	CVHZQZYGXUXTTL-SECBINFHSA-N	319.329	0.986	0	40	DCAB	
O=C(Cn1cnc2ccccc2c1=O)NO[C@@H]1CCCCO1	58418163	JLSFTOSOZBXUMV-CQSZACIVSA-N	303.318	0.971	0	40	DCAB	
NS(=O)(=O)c1ccc(CCNC(=O)c2ccccn2)cc1	3455019	XWCMPGKTVGOYNP-UHFFFAOYSA-N	305.359	0.702	0	40	DCAB	
CC(=O)c1ccc(N2CCN(C(=O)CNC(N)=O)CC2)cc1	13063453	WLJSMSAGYFCFQG-UHFFFAOYSA-N	304.350	0.206	0	40	DCAB	
O=c1[nH]c(O)ncc1S(=O)(=O)Nc1ccc2c(c1)OCO2	4270278	SPIRYIZMKZVRBP-UHFFFAOYSA-N	311.275	0.005	0	40	DCAB	
COCCN1CCC[C@@H]1CNS(=O)(=O)c1c(C)noc1C	65493786	JVTJSAVWSYKFPE-GFCCVEGCSA-N	317.411	0.681	0	40	DCAB	
C[C@@H]1CCC[C@@H](NC(=O)NC(=O)CN2CCNC(=O)C2)[C@@H]1C	14183495	SZPATKVSTWQRCM-IJLUTSLNSA-N	310.398	0.069	0	40	DCAB	
Nc1nnc(Cn2nnc(-c3ccc4c(c3)OCO4)n2)s1	4508899	OUUKZVNUDRCBRT-UHFFFAOYSA-N	303.307	0.551	0	40	DCAB	
Cc1cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NC3CC3)[C@H]4C2=O)no1	15905473	QNXVVHRREVQGSO-QOFRNUMZSA-N	315.329	0.548	0	40	DCAB	
Cc1ccc(C)c(Cn2c(NN)nc3c2c(=O)[nH]c(=O)n3C)c1	62720486	IMFLEBZWJQSCFG-UHFFFAOYSA-N	314.349	0.374	0	40	DCAB	
CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1Cc1nnnn1C1CC1	71880450	KADXUSLSNZCQPB-UONOGXRCSA-N	304.398	0.983	0	40	DCAB	
CC(=O)N1CSC[C@@H]1C(=O)N1CCC[C@@H](n2ccnc2)C1	72254953	JOEVSTOFWPLYLG-CHWSQXEVSA-N	308.407	0.968	0	40	DCAB	
C[C@H]1C[C@@H](NS(=O)(=O)c2ccc3c(c2)C(=O)NCC3)CCO1	95455544	YDNPKUFRUJJJMY-JQWIXIFHSA-N	324.402	0.818	0	40	DCAB	
CCOc1ccc(CN2CCN3CCN(C)C(=O)[C@@H]3C2)cn1	65370231	ULVWFAGXIFIVFN-AWEZNQCLSA-N	304.394	0.439	0	40	DCAB	
C[C@@H]1CN(S(=O)(=O)CCNC(=O)c2ccco2)C[C@@H](C)O1	29188893	AJYLMTQRJPDGDM-GHMZBOCLSA-N	316.379	0.448	0	40	DCAB	
CNC(=O)[C@@]1(C)CN(S(=O)(=O)Cc2ccccc2)CCO1	72379556	WYVGTKUJKBJZFR-CQSZACIVSA-N	312.391	0.353	0	40	DCAB	
COC(=O)C1(CNC(=O)c2cc(Br)n[nH]2)CC1	521396248	BWATVOPFVBKKHO-UHFFFAOYSA-N	302.128	0.855	0	40	DCAB	
COc1ccc([C@@H]2[C@@H](C(=O)NCCO)CCC(=O)N2C)cc1	72241996	DSXYKMVGHXBEMK-DZGCQCFKSA-N	306.362	0.713	0	40	DCAB	
CNC(=O)C1(N2CCC[C@H]2C(=O)N2CCC(C)CC2)COC1	225405217	QBPFVLAQQVEAAN-ZDUSSCGKSA-N	309.410	0.224	0	40	DCAB	biogenic,in-vitro
O=C(COc1ncccn1)Nc1cnc(N2CCOCC2)nc1	224250434	NXVZXYYBTZFOSH-UHFFFAOYSA-N	316.321	0.121	0	40	DCAB	
O=C(NCc1ccncc1)c1n[nH]c2c1CS(=O)(=O)CC2	41120920	IQGXMTZLQLUGRG-UHFFFAOYSA-N	306.347	0.206	0	40	DCAB	
Cc1nc2ccc(NS(=O)(=O)[C@@H](C)C(=O)N(C)C)cn2n1	225437381	PIWASKDHEWBOAE-QMMMGPOBSA-N	311.367	0.256	0	40	DCAB	
CCS(=O)(=O)N1CCn2c(Cn3cncn3)cnc2[C@@H]1C	96087595	MLADCVBRPJUBRD-JTQLQIEISA-N	310.383	0.249	0	40	DCAB	
CNC(=O)CO[C@H]1CO[C@@]2(CCCN(Cc3c[nH]cn3)C2)C1	96073550	OQFKRDPPUDGWME-HIFRSBDPSA-N	308.382	0.296	0	40	DCAB	
COCCNC(=O)[C@H]1CO[C@H]2CCN(c3ncccn3)C[C@H]2C1	96042644	XCUHUXHFFIGRMT-MCIONIFRSA-N	320.393	0.471	0	40	DCAB	
CS(=O)(=O)N1CCC12CCN(C(=O)c1cccnc1)CC2	96078010	LJPORHLRSKXHKC-UHFFFAOYSA-N	309.391	0.722	0	40	DCAB	
CC(C)CN1C[C@@H]2[C@@H](C(=O)N(C)C)CCS(=O)(=O)[C@@H]2C1	96250926	RPNMIQNYEBFKJW-YNEHKIRRSA-N	302.440	0.466	0	40	DCAB	
Cn1cc(CN2C[C@H]3OCC[C@H]3[C@H](C(=O)N3CCCC3)C2)cn1	96038863	ZUHJMEDGILAKIA-ARFHVFGLSA-N	318.421	0.879	0	40	DCAB	
O=C(CCc1ccccc1F)N1CC(N2C(=O)CNC2=O)C1	253473863	ZFLNJNPHZCWOJJ-UHFFFAOYSA-N	305.309	0.521	0	40	DCAB	
Cc1nccc([C@H]2CN(S(=O)(=O)c3cn[nH]c3)CCO2)n1	257295280	QXRMPUAOHXBEBU-GFCCVEGCSA-N	309.351	0.270	0	40	DCAB	
CCS(=O)(=O)N1C[C@H]2O[C@H](C[C@H]2C(=O)N2CCCC2)C1	253488639	BHGGWBDDDJTOLZ-IJLUTSLNSA-N	302.396	0.048	0	40	DCAB	
COc1ccc(CNC(=O)[C@H](C)N2CCN(CCO)CC2)cc1	43305554	YHXBWKQEFMLJDN-AWEZNQCLSA-N	321.421	0.310	0	40	DCAB	
O=C(NCCCN1CCOCC1)c1ccnc(-n2cncn2)c1	54705687	DWXAQAJUGWWFKK-UHFFFAOYSA-N	316.365	0.114	0	40	DCAB	
Cc1noc(C)c1CN[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cccn2)[C@H]1O	952844984	XIPUWDAAXLDYRV-ARILJUKYSA-N	320.349	0.303	0	40	DCAB	biogenic,in-vitro
C[C@H]1CN=C(N2CCN(CC(=O)NCC(F)(F)F)CC2)S1	89941283	WZVVTUHUWDEEHD-VIFPVBQESA-N	324.372	0.774	0	40	DCAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)N1CCOCC1	13583260	BWKVKNOXQLSCFL-UHFFFAOYSA-N	312.391	0.718	0	40	DCAB	
CC(C)C[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(N)=O	2545186	YNCAXHGPWXYIPH-ZDUSSCGKSA-N	321.377	0.929	0	40	DCAB	in-vitro
COc1ccc(C(=O)c2c(C)n(C)c(=O)n(C)c2=O)cc1OC	34925681	LQQBWJFXZYQBQM-UHFFFAOYSA-N	318.329	0.641	0	40	DCAB	
NC(=O)[C@H]1CN(C(=O)CN2CCSCC2)c2ccccc2O1	40540648	FBACFGNLNRGBPA-CYBMUJFWSA-N	321.402	0.315	0	40	DCAB	
O=C(NCCN1C(=O)CSC1=O)c1ccc2c(c1)OCO2	40554736	JGJXRMLMNVGOLE-UHFFFAOYSA-N	308.315	0.841	0	40	DCAB	
CC(=O)N1CCCC[C@H]1CC(=O)N1CCN(C[C@H](C)O)CC1	75603017	VIKVLTMTGDSQFW-ZFWWWQNUSA-N	311.426	0.303	0	40	DCAB	
CC(=O)N[C@H](CC(=O)N1CC[C@H](C(N)=O)C1)c1cccs1	41130218	UGXBXMNELFDFTI-WDEREUQCSA-N	309.391	0.649	0	40	DCAB	
Cn1nc(CC(=O)Nc2nncs2)c2ccccc2c1=O	4940050	WMBOYWFDHIYILI-UHFFFAOYSA-N	301.331	0.966	0	40	DCAB	
CCS(=O)(=O)NCCCCCCNS(=O)(=O)CC	6048745	FPOZPRIOUOQIFA-UHFFFAOYSA-N	300.446	0.425	0	40	DCAB	
O=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)NCc1ccccn1	102952629	UMWPBELURDFKDT-BETUJISGSA-N	301.346	0.873	0	40	DCAB	
CC(C)C(=O)NCCCNC(=O)c1nc2ccccc2c(=O)[nH]1	22471109	LYSCEYBCTGUGGM-UHFFFAOYSA-N	316.361	0.815	0	40	DCAB	biogenic
COCCN1CC2=C(C1=O)[C@@H](c1ccccc1F)NC(=O)N2	12346628	UHQZTBOAIWGFNU-CYBMUJFWSA-N	305.309	0.922	0	40	DCAB	
C[C@H]1CN(C(=O)c2ccc(S(C)(=O)=O)o2)C[C@@H]1N(C)C	76051686	PGGLOANQJWUDPO-UWVGGRQHSA-N	300.380	0.705	0	40	DCAB	
O=C(NCCn1ccnc1)N[C@H]1CCCN(c2ncccn2)C1	43311522	SWTMWBZUDFHZJU-ZDUSSCGKSA-N	315.381	0.641	0	40	DCAB	
CC[C@@H]1CN(c2ncnc3c2cnn3C)CCN1C[C@H](C)O	107136548	SXKBSXRTYFNBTA-NWDGAFQWSA-N	304.398	0.645	0	40	DCAB	
COCCN1CC2(CCN(C(=O)c3cc(C)n[nH]3)CC2)CC1=O	108532663	DOARJWXGAFELNF-UHFFFAOYSA-N	320.393	0.819	0	40	DCAB	
Cc1ccn(CCNc2c(NCCCN(C)C)c(=O)c2=O)n1	101683386	YIXCNMVOSHHZFG-UHFFFAOYSA-N	305.382	0.263	0	40	DCAB	
CS(=O)(=O)NCCCNC(=O)c1cnc2ccccc2n1	44706588	YQDOQKFHRROQDT-UHFFFAOYSA-N	308.363	0.299	0	40	DCAB	
CCNC(=O)N1C[C@@H]2OCC(=O)N(Cc3ccccn3)[C@@H]2C1	67897532	MKAMVIDNFUQIAE-OLZOCXBDSA-N	304.350	0.223	0	40	DCAB	biogenic,in-vitro
NC(=O)CN1CCC(NC(=O)N2CCc3ccccc3C2)CC1	45608492	NBRRIHRMVFZDMP-UHFFFAOYSA-N	316.405	0.704	0	40	DCAB	
COCCN1CCN(CC(=O)N2CCc3ccccc3C2)CC1	69873406	NSEGJKOASGWNSV-UHFFFAOYSA-N	317.433	0.835	0	40	DCAB	
CC(=O)N1CCN(C(=O)CCNC(=O)c2sccc2C)CC1	69697870	NCRXYNXTBBQCRG-UHFFFAOYSA-N	323.418	0.867	0	40	DCAB	
Cn1cnnc1SCC(=O)NC(=O)NCc1ccccc1	5118716	HHXULSHRFCIVCH-UHFFFAOYSA-N	305.363	0.933	0	40	DCAB	
O=C(COCC(=O)N1CCc2ccccc2C1)N1CCOCC1	13942278	DYOLLQDZPDRTJA-UHFFFAOYSA-N	318.373	0.447	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)N[C@@H](C(N)=O)c1ccccc1	14098119	QTXKGCJNMKPGAS-LLVKDONJSA-N	309.347	0.796	0	40	DCAB	
Cn1c(CNC(=O)c2c[nH]c3ccccc23)cc(=O)n(C)c1=O	9485228	DDJRFFAFWVGLQG-UHFFFAOYSA-N	312.329	0.495	0	40	DCAB	
O=C(CN1CCCS1(=O)=O)N1CCC[C@H](n2ccnc2)C1	71796490	ZRULKVGJXPOTDW-LBPRGKRZSA-N	312.395	0.082	0	40	DCAB	
CCCNC(=O)CCNc1cc(N2CCC[C@@H]2CO)ncn1	72276157	HZQSMWUNFMTVHF-GFCCVEGCSA-N	307.398	0.766	0	40	DCAB	
Cc1cnn(C[C@@H]2CCCCN2C(=O)CN2C(=O)CNC2=O)c1	72279981	WJJUZPCUEVMZHK-LBPRGKRZSA-N	319.365	0.124	0	40	DCAB	
CC(C)[C@H](CNS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)O	87492517	IXVSFQIZBUBJFJ-NSHDSACASA-N	314.363	0.421	0	40	DCAB	
O=C1C[C@H](C(=O)N2CCN(C3CC3)CC2)CN1Cc1ccco1	84432626	JIALKYJHFIAWRV-ZDUSSCGKSA-N	317.389	0.935	0	40	DCAB	
CCS(=O)(=O)NCCCNC(=O)[C@@H](C1CC1)N1CCCC1	95939784	KRGGDVXQISDNOX-CYBMUJFWSA-N	317.455	0.306	0	40	DCAB	
CCCCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1	32768069	HUQFLMIPXJCQQZ-UHFFFAOYSA-N	315.395	0.566	0	40	DCAB	
CC(C)n1nnnc1CNC(=O)[C@H]1COc2ccccc2O1	72239346	MTJVOKYMOHRWOS-GFCCVEGCSA-N	303.322	0.710	0	40	DCAB	
Cn1cc(CN2CCO[C@H](c3ccc(C(N)=O)cn3)C2)cn1	72388009	OTCDVQRTQVREQN-AWEZNQCLSA-N	301.350	0.488	0	40	DCAB	
Cc1cc(C(=O)NCc2nc(-c3cc[nH]c(=O)c3)no2)no1	225801713	MGYGGFBFGGEAPZ-UHFFFAOYSA-N	301.262	0.651	0	40	DCAB	
O=C(Cn1cnnn1)Nc1cc(OCc2ccccc2)ncn1	77199664	CDPXWSZVLXIENE-UHFFFAOYSA-N	311.305	0.681	0	40	DCAB	
COC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OC)[C@@H]1c1ccccn1	226934326	FUNLBBOUDWDMNK-JXFSHQFZSA-N	321.329	0.467	0	40	DCAB	
CCN1CC[C@]2(CN(C(=O)N(C)C)CC23CCNCC3)C1=O	96144127	AKRCDNAKWBHOEV-INIZCTEOSA-N	308.426	0.592	0	40	DCAB	
COc1c(CN2CCN(C[C@H]3CCOC3)CC2)c(C)nn1C	93817788	JOPKBPQEEGRZND-CQSZACIVSA-N	308.426	0.891	0	40	DCAB	
Cc1nnn2c1CO[C@H](CNC(=O)c1ccc3c(c1)OCO3)C2	96069275	AWHJLHPXYGMLGB-LLVKDONJSA-N	316.317	0.644	0	40	DCAB	
CCCC[C@H](N)C(=O)N1CCN(C(=O)c2ccncc2)CC1	97234811	QODBGVYINWGIER-AWEZNQCLSA-N	304.394	0.884	0	40	DCAB	
CS(=O)(=O)N1CCC[C@]12CCCN(C(=O)c1cnccn1)C2	96071561	KFUQONOMTDQLNW-AWEZNQCLSA-N	324.406	0.507	0	40	DCAB	
Cc1ccc(N2CC3(C[C@H](OCC(=O)N(C)C)CS3)C2)nn1	247997716	MWVPJXRAXRKREH-LBPRGKRZSA-N	322.434	0.954	0	40	DCAB	
CNC(=O)[C@@H]1CN(C)CCN(C(=O)Cc2cccc(OC)c2)C1	257251495	JQZRIAUYSLDESZ-CQSZACIVSA-N	319.405	0.374	0	40	DCAB	
Cc1c[nH]c([C@@H]2COCCN2C(=O)CCc2ccnn2C)n1	257304597	SMIUOTVUMQKWOW-ZDUSSCGKSA-N	303.366	0.984	0	40	DCAB	
Cc1nn(C)cc1CCC(=O)N1CC[C@H](O)[C@]2(CCCO2)C1	257222720	DUKZNFFPXPBAFP-HOCLYGCPSA-N	307.394	0.804	0	40	DCAB	
O=C(c1c(F)cccc1F)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257216066	CSYQRIDMUYJTSH-CHWSQXEVSA-N	312.316	0.482	0	40	DCAB	
CC(C)c1nnc(CCC(=O)N2CC[C@](O)(CN(C)C)C2)o1	257297826	RIYASJXQRCYYEE-HNNXBMFYSA-N	310.398	0.651	0	40	DCAB	
CN(C(=O)Cn1c(=O)oc2ccccc21)[C@@H]1CCC[C@@H](O)[C@@H]1O	257216884	CWMKGZDTDYEFQY-LALPHHSUSA-N	320.345	0.327	0	40	DCAB	
O=C(CO)N1CCC[C@@H]1c1ccc(CN2CCOCC2)cn1	257222383	DTBRBWPVSIWTMV-OAHLLOKOSA-N	305.378	0.570	0	40	DCAB	
Cn1c(C(F)(F)F)nn(CC(=O)NCc2ccco2)c1=O	85470741	CFBNJQPKLKTCRM-UHFFFAOYSA-N	304.228	0.510	0	40	DCAB	
Cn1c(O)ncc(C(=O)N[C@]2(C)CCCC[C@@H]2C(=O)O)c1=O	262880232	XQZKSHTVOJMLDO-YMTOWFKASA-N	309.322	0.249	0	40	DCAB	
CC(=O)N(C)[C@@H]1CC[C@@H](C(=O)N(C)CCc2ccccn2)[C@@H]1O	585280502	JOVRGLXKTIUECV-OAGGEKHMSA-N	319.405	0.700	0	40	DCAB	
CO[C@@H]1CCN(C(=O)/C=C/CN(C)C)C[C@H]1CC(=O)N(C)C	585290638	ZCTYTYCBJPGHOP-JLVOYYQZSA-N	311.426	0.446	0	40	DCAB	
CCN(C(=O)c1ccc2c(c1)OCCCO2)[C@H]1CC(=O)NC1=O	85994083	IBGNVSJTVLTCGZ-NSHDSACASA-N	318.329	0.725	0	40	DCAB	
O=C([C@@H]1COCCN1)N1CCN(c2ccccc2Cl)CC1	88357875	APKGEYBXKSBFGD-ZDUSSCGKSA-N	309.797	0.977	0	40	DCAB	
Cn1cccc(C(=O)NCC2CCN([C@@H]3CCOC3)CC2)c1=O	575415707	UUDUGTNOMQEKEL-CQSZACIVSA-N	319.405	0.616	0	40	DCAB	
O=C(NCCN1CCOCC1)C(=O)Nc1ccc2cc[nH]c2c1	31811841	DUQCXEOFIXAJLP-UHFFFAOYSA-N	316.361	0.555	0	40	DCAB	
O=C1[C@H]2[C@H](C(=O)N1c1ccc3c(c1)OCO3)[C@@]1(CO)C=C[C@H]2O1	101359608	OAXCOCSRTWIWQB-VSBTWAGUSA-N	315.281	0.221	0	40	DCAB	
COc1ccc(CCC(=O)N2CC[C@H](C(N)=O)C2)cc1OC	41127215	FIPDRBKYERJYRB-LBPRGKRZSA-N	306.362	0.970	0	40	DCAB	
O=C1[C@H]2[C@@H]3C[C@H]([C@@H](O)[C@H]3O)[C@H]2C(=O)N1c1cccc(Cl)c1	103540022	JHVMYMCZPFIKFZ-LVTVNPDKSA-N	307.733	0.817	0	40	DCAB	
COc1ccc(S(=O)(=O)NCC(=O)NCc2ccco2)cc1	8158224	CAWNNBIVLOJCGC-UHFFFAOYSA-N	324.358	0.883	0	40	DCAB	
CCCc1n[nH]c([C@H]2CN(C(=O)Cc3cnn(C)c3)CCO2)n1	76045872	VZQKFLDXVYUNHD-GFCCVEGCSA-N	318.381	0.633	0	40	DCAB	
COC(=O)c1cc(S(N)(=O)=O)ccc1NC[C@H]1CCCO1	42623049	WJBQCOYIARAUQI-SECBINFHSA-N	314.363	0.712	0	40	DCAB	
O=C(c1ccoc1)N1CCC(Nc2ccc3nnnn3n2)CC1	24207192	HKRLAPKNYPGMEL-UHFFFAOYSA-N	313.321	0.829	0	40	DCAB	
C[C@@H](C(=O)N1C[C@@H](C)O[C@H](C)C1)N1CCC2(CC1)OCCO2	105719185	JITGPBPQYONKQN-MCIONIFRSA-N	312.410	0.850	0	40	DCAB	
COC(=O)c1ccc2c(c1)S(=O)(=O)N=C2N1CCOCC1	25048058	IVUPZBCMFJXJFU-UHFFFAOYSA-N	310.331	0.254	0	40	DCAB	
CCOC(=O)COc1cccc(NC(=O)[C@@H]2COCCO2)c1	25275389	BLBDPVFCMZZMIA-ZDUSSCGKSA-N	309.318	0.982	0	40	DCAB	
CCOc1ccnc(N2CCN(C(=O)c3cn[nH]c3)CC2)n1	105820013	HMXGZMUJYHUWLN-UHFFFAOYSA-N	302.338	0.561	0	40	DCAB	
Cc1nn(C)c(N(C)C)c1CNCCNC(=O)c1ccco1	58407794	ZUKBCBNVTKQMCZ-UHFFFAOYSA-N	305.382	0.907	0	40	DCAB	
C[C@@H](C(=O)N1CCN(Cc2ccccn2)CC1)n1cncn1	45221493	GDCSNBDIPHNZFK-ZDUSSCGKSA-N	300.366	0.579	0	40	DCAB	
O=C(NCCCn1cncn1)NC[C@H]1Cc2ccccc2O1	48739513	ACFDAROSFQPOPZ-CYBMUJFWSA-N	301.350	0.971	0	40	DCAB	
OC[C@@H]1O[C@H](n2cnc3cc(Cl)c(Cl)cc32)[C@@H](O)[C@H]1O	28393967	XHSQDZXAVJRBMX-BJDJZHNGSA-N	319.144	0.955	0	40	DCAB	
C[C@@H](c1cc(F)ccc1F)N(C)CC(=O)N1CCNC(=O)C1	65549215	XFTWSUXZGCBSNN-JTQLQIEISA-N	311.332	0.916	0	40	DCAB	
CN(C[C@H]1CCCN1c1cccnn1)c1ccc2nnnn2n1	69902395	XBHGLBOWHLMANM-LLVKDONJSA-N	311.353	0.415	0	40	DCAB	
COc1ccc(OC)c([C@@H]2C=C(C(=O)O)Nc3nnnn32)c1	4942704	AEAUHKCPAGUVON-JTQLQIEISA-N	303.278	0.674	0	40	DCAB	
Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21	9825480	FDBGFPLKETXPRJ-UHFFFAOYSA-N	311.297	0.872	0	40	DCAB	
COc1ccc(COCC(=O)N2CCN(C[C@H](C)O)CC2)cc1	71871308	ZDTWEALURGQTMO-AWEZNQCLSA-N	322.405	0.737	0	40	DCAB	
CC[C@H]1CN(C(=O)CCn2cncn2)C[C@H]1N1CCOCC1	84735850	PHRFGOHVRPEDBY-UONOGXRCSA-N	307.398	0.237	0	40	DCAB	
Cc1nn(C)c(Cl)c1CN1CCC[C@H]1CS(N)(=O)=O	95972558	ZCBFBICFSMPUAK-VIFPVBQESA-N	306.819	0.635	0	40	DCAB	
CC(=O)N(Cc1ncc(C)o1)[C@@H]1CCN(CCn2cncn2)C1	89702325	FPLNDOWSTYEJAZ-CQSZACIVSA-N	318.381	0.698	0	40	DCAB	
O=S(=O)(NCCN1CCOCC1)c1ccc2c(c1)CCN2	20431807	LBGKKOFCOZJMQT-UHFFFAOYSA-N	311.407	0.265	0	40	DCAB	
COc1cc(C)nc(N2CCC[C@](O)(Cc3nncn3C)C2)n1	1548935116	ILJFITUUBKBLRV-HNNXBMFYSA-N	318.381	0.496	0	40	DCAB	
Cn1nccc1[C@@H]1NC(=O)CC[C@H]1NC(=O)[C@H]1C[C@@H]1C1CC1	502302944	FQXRGLRSMQDYDA-NWJSVONSSA-N	302.378	0.902	0	40	DCAB	
CN(C)c1nccc(N2CCN(CC(=O)N3CCCC3)CC2)n1	606935551	YQVDFVPOQZQKAF-UHFFFAOYSA-N	318.425	0.287	0	40	DCAB	
CC(C)(C)OC(=O)N1CCN(c2cnccn2)[C@H](C(=O)O)C1	72202957	GDOHGVVLXKVTNC-JTQLQIEISA-N	308.338	0.987	0	40	DCAB	
CC(C)(C)CC(=O)NC[C@H]1OC[C@@H](NCc2cccnc2)[C@@H]1O	77263902	XXVJBJKCPZOVSQ-FMKPAKJESA-N	321.421	0.852	0	40	DCAB	biogenic,in-vitro
CS(=O)(=O)Nc1ccc(NC(=O)Cn2ccccc2=O)cc1	40489527	FIPRGTIGIZDTTG-UHFFFAOYSA-N	321.358	0.859	0	40	DCAB	
Cn1ccnc1S(=O)(=O)C1CN(C(=O)c2ccccn2)C1	225677074	RBUKBVFHGUBPJQ-UHFFFAOYSA-N	306.347	0.113	0	40	DCAB	
COCC(=O)N1CCC2(CC1)CN(c1ncccn1)CCO2	96159054	KDLADUBJDBDZHP-UHFFFAOYSA-N	306.366	0.321	0	40	DCAB	
COc1cc(N2CCc3ncnc(N(C)C)c3CC2)ncn1	96187677	ALPIEUUJKRNNLZ-UHFFFAOYSA-N	300.366	0.946	0	40	DCAB	
Cc1ccc2c(c1)N[C@@H]1[C@@H](C[C@@H](NC(=O)c3cn[nH]c3)[C@H]1O)O2	257323971	WMPYNKGKAVCTDD-NMFUWQPSSA-N	314.345	0.823	0	40	DCAB	
Cn1cc(S(=O)(=O)N2CCC(C)(c3cc[nH]n3)CC2)cn1	257326323	WWTWNDQSXLNSFF-UHFFFAOYSA-N	309.395	0.886	0	40	DCAB	
COc1ccc([C@@H]2CNCCN2CC(=O)N2CCOCC2)cc1	257312499	UOFYEAYLYVVKSR-INIZCTEOSA-N	319.405	0.500	0	40	DCAB	
CNC(=O)[C@@]1(c2cnccn2)CCCN1Cc1cnn(C)c1	257309765	UCHVETLRYJQWRJ-HNNXBMFYSA-N	300.366	0.447	0	40	DCAB	
Nc1nc(N)c2c(n1)O[C@]1(CCN(Cc3cscn3)C1)C2	257243450	IGZUFAZRNCFXMS-CYBMUJFWSA-N	304.379	0.677	0	40	DCAB	
CCN(CC)S(=O)(=O)N1C[C@@H](O)[C@H](Oc2ccccc2)C1	257340498	ZGKPAJUDVCQHCQ-ZIAGYGMSSA-N	314.407	0.697	0	40	DCAB	
COCCOc1cc(C(=O)NCCCN2CCOCC2)ccn1	253473633	WVFBXONHTGRNNZ-UHFFFAOYSA-N	323.393	0.559	0	40	DCAB	
O=C1CN(CC(=O)Nc2ccc3c(c2)CCC(=O)N3)C(=O)N1	599394822	CGDBDXBWSWBGEG-UHFFFAOYSA-N	302.290	0.062	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)CCNCc2ccccn2)C[C@H](C)O1	48783552	JNEDAPCZSZVOSQ-STQMWFEESA-N	313.423	0.610	0	40	DCAB	
CCn1c(SCC(=O)NC(N)=O)nc2ccsc2c1=O	12864445	BBGBAEBZTVBCAY-UHFFFAOYSA-N	312.376	0.765	0	40	DCAB	
NC(=O)[C@@H]1CC[C@@H](CNC(=O)NCc2nc(C3CC3)cs2)O1	152588231	ADIDRAAIUDCXLB-ONGXEEELSA-N	324.406	0.853	0	40	DCAB	
C[C@@H]1CN(c2ccnc3c2c(=O)n(C)c(=O)n3C)C[C@@H](C)O1	12227239	ZNSXQVCVDGITFH-NXEZZACHSA-N	304.350	0.246	0	40	DCAB	
COCCN1CCC2(C1)CN(C(=O)c1ncnc(C)c1C)C2	1565548703	HMZJXIDSWOKEPW-UHFFFAOYSA-N	304.394	0.888	0	40	DCAB	
CN1CCN(NC(=O)N[C@@H]2CC(=O)N(c3ccccc3)C2)CC1	5123265	GNJSHXFTYFDFGW-CYBMUJFWSA-N	317.393	0.254	0	40	DCAB	
CNC(=O)[C@@]1(n2cccn2)CCCN(C(=O)c2cc(C)on2)C1	2055772393	FFKMCZSZMKWNLY-OAHLLOKOSA-N	317.349	0.557	0	40	DCAB	
CCc1cc2c(=O)n(CC(=O)N3CCOCC3)cnc2s1	40464880	NHCZWKJADYELBT-UHFFFAOYSA-N	307.375	0.879	0	40	DCAB	
COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NC(C)C)cc1	6049699	HGOFMTWOFJXVJM-JTQLQIEISA-N	300.380	0.887	0	40	DCAB	
O=C(COc1ccc2c(c1)OCO2)N[C@H]1CCS(=O)(=O)C1	6231672	JPOQIXCRLLMTOJ-VIFPVBQESA-N	313.331	0.097	0	40	DCAB	
O=C(Cn1nc(-c2ccccc2)oc1=O)NC[C@@H]1CCOC1	41373603	DQWZCGPPNWDHJU-NSHDSACASA-N	303.318	0.656	0	40	DCAB	
Cc1n[nH]c([C@@H]2CN(C[C@H](O)COCc3ccco3)CCO2)n1	76050357	LAUULORXDFXSFE-JSGCOSHPSA-N	322.365	0.657	0	40	DCAB	
C[C@H](CN1CCOCC1)NC(=O)c1ccc(-n2cnnn2)cc1	47152071	IFYLBCRSKMRTIE-GFCCVEGCSA-N	316.365	0.113	0	40	DCAB	
CS(=O)(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1	24777204	ZIHXMGGGYCIQEF-UHFFFAOYSA-N	300.355	0.933	0	40	DCAB	
Cc1n[nH]c([C@@H]2CN([C@H](C)C(=O)NC[C@@H]3CCCO3)CCO2)n1	107054900	AWYMUUXWRJTBPJ-WXHSDQCUSA-N	323.397	0.170	0	40	DCAB	
CCN1CCN(C[C@H](O)COc2cccc(C(=O)OC)c2)CC1	25561403	JKNZPZWKDBUYTJ-HNNXBMFYSA-N	322.405	0.850	0	40	DCAB	
O=C(NCCn1nc2ccccn2c1=O)c1cc(C2CC2)[nH]n1	57240407	DMFCROWOBHMEEL-UHFFFAOYSA-N	312.333	0.527	0	40	DCAB	
CS(=O)(=O)CC1(CC(=O)N2CCN(C3CC3)CC2)CC1	176668741	WFAFUCUINXXGDL-UHFFFAOYSA-N	300.424	0.508	0	40	DCAB	
CNC(=O)c1ccc(=O)n(CC(=O)N[C@@H]2CCCC[C@@H]2C)c1	58162125	CZCGLYNSBWGHSK-WCQYABFASA-N	305.378	0.903	0	40	DCAB	
NC(=O)CSC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2	113481617	LHKKDURBMJAYPF-NXEZZACHSA-N	323.443	0.771	0	40	DCAB	
CC(=O)N1CCCN(C(=O)NCc2cccnc2N(C)C)CC1	48286769	FMDFGFAXHBASSD-UHFFFAOYSA-N	319.409	0.911	0	40	DCAB	
Cc1cc(C)n(C[C@@H]2CN(CCS(C)(=O)=O)CCO2)n1	69370315	XVUABYKIBMKNLD-ZDUSSCGKSA-N	301.412	0.245	0	40	DCAB	
COCCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)O	4207209	ARJDRISVIVWBQI-OAHLLOKOSA-N	304.302	0.697	0	40	DCAB	
CS(=O)(=O)NCCCN1CC[C@@H](CNc2ccccn2)C1	65463261	SJSYYPNGDIZVEY-ZDUSSCGKSA-N	312.439	0.755	0	40	DCAB	
CNCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1	6578996	ZETOHUGQNJJENU-UHFFFAOYSA-N	305.787	0.748	0	40	DCAB	
CC(=O)NCC(=O)NCC(=O)N[C@@H](C)Cc1ccc(C)cc1C	66444054	YCFQFKYEGLYZEA-ZDUSSCGKSA-N	319.405	0.603	0	40	DCAB	
CN1CCC[C@@]2(CCN(C(=O)Cc3nnc(N)s3)C2)C1=O	67649163	VKNITUCBAJFHCV-ZDUSSCGKSA-N	309.395	0.134	0	40	DCAB	
O=C1CN(CC(=O)Nc2ccc3c(c2)OCCCO3)CCN1	7844065	VYSBHEXIWOWFJQ-UHFFFAOYSA-N	305.334	0.218	0	40	DCAB	
O=C1NC(=O)[C@]2(CCN(C(=O)C3(c4ccccc4F)CC3)C2)N1	72290671	ANCWTYODGUYNKC-MRXNPFEDSA-N	317.320	0.668	0	40	DCAB	
COC[C@@](C)(NC(=O)COc1cccc(C(C)=O)c1)C(N)=O	72281139	CRXUGKYCGZHWBB-OAHLLOKOSA-N	308.334	0.275	0	40	DCAB	
Cc1cc(N(C)C)nc(N2CCc3nn(C)c(=O)cc3C2)n1	72302211	RBUFYWBUWOIMEU-UHFFFAOYSA-N	300.366	0.507	0	40	DCAB	
C[C@H]1CN(C(=O)Cn2nc3n(c2=O)CCCCC3)C[C@@H]1N(C)C	84714309	VTLAMOWSTUQUCA-STQMWFEESA-N	321.425	0.180	0	40	DCAB	
CCOC(=O)[C@H](C)CNS(=O)(=O)c1cc(C)cnc1N	89978093	WTEFFUKQSBAWTE-SECBINFHSA-N	301.368	0.450	0	40	DCAB	
CN(C)S(=O)(=O)N1CC(=O)N2CCc3ccccc3[C@H]2C1	36071036	GEUXWSCTPCHSSG-CYBMUJFWSA-N	309.391	0.234	0	40	DCAB	
C[C@@H](NC(=O)c1cc(I)c[nH]1)C(=O)O	217654347	XQBMXUXTECMUDH-SCSAIBSYSA-N	308.075	0.822	0	40	DCAB	
COC[C@@H]1CN(c2cc(C)ncn2)CCN(S(C)(=O)=O)C1	72354498	UZXGYTBELPHORQ-GFCCVEGCSA-N	314.411	0.129	0	40	DCAB	
CCCc1noc([C@H]2CCCN(C(=O)Cn3cnnn3)C2)n1	40714751	OUWWXLSXJRYOGC-JTQLQIEISA-N	305.342	0.415	0	40	DCAB	
CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2[nH]cnc2C(=O)O)C1	91366148	MEGCTGVEUZXAJB-MRVPVSSYSA-N	324.337	0.847	0	40	DCAB	
Cc1nccc([C@H]2CCCN(C(=O)CNS(C)(=O)=O)C2)n1	257257168	KOIQKCSAHGLTMW-NSHDSACASA-N	312.395	0.040	0	40	DCAB	
CO[C@H]1CN(C2CCN(S(C)(=O)=O)CC2)C[C@@]12CCCO2	257260568	LDKHIEKQFSMSNG-KBPBESRZSA-N	318.439	0.290	0	40	DCAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)/C=C/c2c(C)nn(C)c2C)[C@@H]1O	585287041	RHCVNBFAESOQOR-ALRGJMFCSA-N	323.393	0.283	0	40	DCAB	
CN(C(=O)Cc1ccc2c(c1)CCCO2)[C@@H]1COC[C@@H](O)[C@H]1O	585287318	XLCIJTVZRRMBKI-CPUCHLNUSA-N	321.373	0.133	0	40	DCAB	
O=C(NC[C@]12COC[C@H]1CN(C(=O)C1(F)CCC1)C2)C1CC1	585108282	NNRASYVDJPNQBB-DOMZBBRYSA-N	310.369	0.880	0	40	DCAB	
Cn1cc([C@H]2CCCN(S(=O)(=O)c3cnn(C)c3)C2)cn1	681291878	QMRVGPCIBORPCG-NSHDSACASA-N	309.395	0.722	0	40	DCAB	
CCNC(=O)CN(CC)S(=O)(=O)c1cc(F)ccc1OC	13581097	AOPHTKAMTVRUCP-UHFFFAOYSA-N	318.370	0.981	0	40	DCAB	
Cc1nccn1CCNC(=O)c1cnc2sccn2c1=O	19656426	CWPYSBJYHZKUMQ-UHFFFAOYSA-N	303.347	0.691	0	40	DCAB	
COc1c(C)c(OC[C@@H](O)C(C)(C)O)cc(CO)c1CO	13378136	MAQMWSUGBCIGLJ-CYBMUJFWSA-N	300.351	0.499	0	40	DCAB	biogenic,in-vitro
Cc1nn(C)c(C)c1S(=O)(=O)N1CC(Cn2ccnc2)C1	1889146270	ZJJGKGOKVXQWAL-UHFFFAOYSA-N	309.395	0.554	0	40	DCAB	
Cn1nc(-c2cnccn2)cc1CNC(=O)c1cccn(C)c1=O	253472100	JAJCJOPDKCOPRK-UHFFFAOYSA-N	324.344	0.506	0	40	DCAB	
COCCN1CCC2(C1)CN(C(=O)c1cccn(C)c1=O)C2	1073134464	CMLMKBNGDMAMNJ-UHFFFAOYSA-N	305.378	0.180	0	40	DCAB	
Cc1noc(C)c1C(=O)N1CC[C@@H]2CN(S(C)(=O)=O)C[C@H]21	1565542145	WJYQJUXPGNGZST-GHMZBOCLSA-N	313.379	0.397	0	40	DCAB	
O=C([C@H]1CCOC1)N1CCc2ncc(CN3CCCC3)n2CC1	1565552333	QYNNBNYNTPIQCB-AWEZNQCLSA-N	318.421	0.900	0	40	DCAB	
CN1CCN(NC(=O)C(=O)Nc2ccc(F)c(Cl)c2)CC1	9915380	PMXTTYJDGFLSQS-UHFFFAOYSA-N	314.748	0.696	0	40	DCAB	
O=C(NCCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)N1CCCCC1	100296023	RDMAQNZCDUKLGY-XDQVBPFNSA-N	317.389	0.989	0	40	DCAB	aggregator
CC(=O)N[C@@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)C1CCCC1	40489384	DMDYTMFVDYDKHD-CHWSQXEVSA-N	316.423	0.327	0	40	DCAB	
NC(=O)CN1C(=O)N[C@](c2ccccc2)(C(F)(F)F)C1=O	60361680	KZOZOEAZJGFCOY-NSHDSACASA-N	301.224	0.481	0	40	DCAB	
C[C@H]1CN(C(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)C[C@@H](C)O1	21276823	GKUPSWCTPRNJAP-MPZDIEGVSA-N	306.362	0.573	0	40	DCAB	
O=C(CCN1CCCCC1)NCNC(=O)CCN1CCCCC1	4409144	RQSAHFQPGVDELO-UHFFFAOYSA-N	324.469	0.928	0	40	DCAB	
O=C(O)/C=C\C(=O)Nc1cccc(NC(=O)/C=C\C(=O)O)n1	104369416	LZQLSHORWWMPCB-PEPZGXQESA-N	305.246	0.240	0	40	DCAB	
CC1(C)[C@@H]2C[C@@H]1CC=C2COC[C@H](O)CN1CCNC(=O)C1	102989273	VVRFGCUBRAGVRF-RRFJBIMHSA-N	308.422	0.788	0	40	DCAB	
CCNC(=O)C1(NC(=O)CCN2CCOC2=O)CCCCC1	56016267	RPDNUIXIXWJWHG-UHFFFAOYSA-N	311.382	0.784	0	40	DCAB	
CC(C)n1nc2c(cc1=O)CN(Cc1nnnn1C1CC1)CC2	76064928	GWXMNMAXARFBPE-UHFFFAOYSA-N	315.381	0.704	0	40	DCAB	
O=C(NCCCn1ccnc1)N1CC[C@](O)(C(F)(F)F)C1	81468697	HQMOWQKRJJKHRC-LLVKDONJSA-N	306.288	0.982	0	40	DCAB	
CCN(CC)CCNC(=O)c1ccc(N2CCN(C)CC2)nc1	17118421	KRROYUKWBASWAI-UHFFFAOYSA-N	319.453	0.905	0	40	DCAB	
O=C(CC1CCN(c2ccc3nnnn3n2)CC1)N1CCCC1	71811062	YYNIOTYKJYVQFM-UHFFFAOYSA-N	315.381	0.748	0	40	DCAB	
COc1ccccc1[C@@H](C)NC(=O)CNC[C@H]1CN(C)CCO1	72267957	PMWZLYOHLJQFDJ-KGLIPLIRSA-N	321.421	0.793	0	40	DCAB	
CCC(CO)(CO)NC(=O)Nc1cccc(-c2nnco2)c1	72314050	MHDYBSHREQVAOY-UHFFFAOYSA-N	306.322	0.992	0	40	DCAB	
COC(=O)[C@@H]1C[C@@H](O)[C@H](N2CCN(c3ccccn3)CC2)C1	75104345	NUWLGYXSMBDISC-BFHYXJOUSA-N	305.378	0.516	0	40	DCAB	
COCCn1nnnc1CN1CCN(c2ccccc2)CC1	35310711	FURQOFNQXFCAOJ-UHFFFAOYSA-N	302.382	0.642	0	40	DCAB	
CC(=O)OC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccncc3)C(=O)[C@H]12	409297567	UCPUTBIKKXYGHA-LMOYCYGVSA-N	314.297	0.458	0	40	DCAB	
Nc1ncc(Cl)cc1S(=O)(=O)N1CCN(C2CC2)CC1	152478322	NTFAHZLRCZSANY-UHFFFAOYSA-N	316.814	0.786	0	40	DCAB	
C=CS(=O)(=O)NCc1cccnc1N(C)S(C)(=O)=O	667988063	SMATVXNHQBPVRX-UHFFFAOYSA-N	305.381	0.040	0	40	DCAB	
NC(=O)CNC(=O)[C@@H]1[C@H]2CC[C@@]3(CC(=O)c4ccccc4O3)[C@H]21	72334256	BKAAXHPLZVCZBW-GWBBYGMBSA-N	314.341	0.648	0	40	DCAB	
CN(C(=O)c1ccc(Cl)cc1)[C@@H]1CS(=O)(=O)C[C@H]1O	217375042	NAJSOLVPGACNAL-GHMZBOCLSA-N	303.767	0.570	0	40	DCAB	
CS(=O)(=O)NCCCNC(=O)c1cc(Cl)ccc1O	44706235	GUBLTKZJPZUSIG-UHFFFAOYSA-N	306.771	0.715	0	40	DCAB	
CC(C)=C1[C@@H]2CC[C@@H]1[C@@H](C(=O)NN1CCN(C)CC1)[C@@H]2C(=O)O	225746189	CDEOFGHMHCLJDG-DDHJSBNISA-N	321.421	0.958	0	40	DCAB	
COCCN1CC2(CCN(C(=O)c3ccncc3)CC2)C1=O	96202842	KXOKUJBZWKWDHT-UHFFFAOYSA-N	303.362	0.793	0	40	DCAB	
CS(=O)(=O)N1CCC[C@]12CCCN(C(=O)c1ccnnc1)C2	96215158	DJUHUHLRHCXIOV-AWEZNQCLSA-N	324.406	0.507	0	40	DCAB	
O=C(c1cnoc1)N1CC2(C[C@H](Oc3ncccn3)CCO2)C1	247888824	XXXLQRRYHMVWRW-GFCCVEGCSA-N	316.317	0.917	0	40	DCAB	
NCCc1nc(N2CCOCC2)ncc1C(=O)N1CCCC1	257277901	NZZAQRZSSQTIRM-UHFFFAOYSA-N	305.382	0.050	0	40	DCAB	
O=C(c1ccc(S(=O)(=O)NCCCO)cc1)N1CCCC1	252484253	FSZFYVKAHSPTSP-UHFFFAOYSA-N	312.391	0.583	0	40	DCAB	
CN(C)C(=O)c1cnn(CC2CCN([C@H]3COC[C@@H]3O)CC2)c1	257267814	MIWZKQYULJKJBN-GJZGRUSLSA-N	322.409	0.057	0	40	DCAB	
CCCc1nc(C)c(C(=O)NCCNS(C)(=O)=O)s1	43012118	DJSBQHWNVTZPIF-UHFFFAOYSA-N	305.425	0.683	0	40	DCAB	
O=C(Cn1cccn1)N1C[C@@H](O)[C@H](Oc2cccc(F)c2)C1	257299597	RQSLOBSHAJGQCH-ZIAGYGMSSA-N	305.309	0.673	0	40	DCAB	
CCOCC(=O)N1CCO[C@@](CO)(Cc2cccc(F)c2)C1	585276532	PMLCVPMLYGUIPC-INIZCTEOSA-N	311.353	0.995	0	40	DCAB	
COC[C@](C)(NC(=O)CCc1cc(OC)ccc1OC)C(N)=O	69814444	QUTRNYUXNDSCCG-INIZCTEOSA-N	324.377	0.643	0	40	DCAB	
Cc1cc2ncc3c(n2n1)CCN(C(=O)c1ccc(=O)n(C)n1)C3	208036438	VJMBXFJHPOEPMV-UHFFFAOYSA-N	324.344	0.330	0	40	DCAB	
Cc1c([C@H]2OCC[C@@H]2NC(=O)NC[C@H]2CCCN2C)cnn1C	548012696	ZPGHGBDBCKBZEI-VHDGCEQUSA-N	321.425	0.952	0	40	DCAB	
COc1ccnc(N2C[C@@H]3CN(Cc4nc(C)no4)C[C@@H]3C2)n1	1888843480	ATQOQJPAGQOPAN-TXEJJXNPSA-N	316.365	0.745	0	40	DCAB	
O=C(Cn1ccc(=O)[nH]c1=O)NCCCCOc1ccccc1	25621605	DBMRXTWJTPSVLQ-UHFFFAOYSA-N	317.345	0.512	0	40	DCAB	
Cc1ccc(O[C@@H]2CCN(C(=O)CN3C(=O)CCC3=O)C2)nc1	238882961	POUMFLZBYLTFIJ-GFCCVEGCSA-N	317.345	0.519	0	40	DCAB	
CCN1CCN(CC(=O)N2CCc3ccccc32)C(=O)C1=O	4326234	YQJHCHFHZICXHS-UHFFFAOYSA-N	301.346	0.266	0	40	DCAB	
O=C(Cn1cnc2c(cnn2CCO)c1=O)NC1CCCCC1	5271299	WFJABFFZONKSEZ-UHFFFAOYSA-N	319.365	0.034	0	40	DCAB	
COCCNC(=O)C(=O)Nc1cccc(N2CCCC2=O)c1	10220957	UKTAXHKAJHYSMO-UHFFFAOYSA-N	305.334	0.515	0	40	DCAB	
CN(C)[C@H](CNC(=O)C(=O)Nc1ccon1)c1cccn1C	11898910	HDPIYONBQJMKIE-LLVKDONJSA-N	305.338	0.371	0	40	DCAB	
CN(C)C(=O)[C@@]1(n2ccnc2)CCCN(Cc2cn[nH]c2)C1	2055771711	RVDYIXBOGVZHPQ-OAHLLOKOSA-N	302.382	0.686	0	40	DCAB	
Cc1ccc([C@@H]2NC(=O)NC3=C2C(=O)N(C[C@@H](C)O)C3)cc1	8755439	FXSFMYTXKXGGCT-YGRLFVJLSA-N	301.346	0.826	0	40	DCAB	
CC[C@H](C)[C@@H](NC(=O)c1ccccc1-n1cnnn1)C(=O)OC	36580042	DBABZFCBQCUZLJ-GXFFZTMASA-N	317.349	0.980	0	40	DCAB	
Cn1cc(S(=O)(=O)NCCc2ccc3c(c2)OCCO3)cn1	40528026	RARZWRNNXGNNQQ-UHFFFAOYSA-N	323.374	0.712	0	40	DCAB	
CC(=O)N1CCN(C(=O)CS(=O)(=O)Cc2ccccc2)CC1	46107566	XOURPEJSKURFJF-UHFFFAOYSA-N	324.402	0.292	0	40	DCAB	
C[C@@H](Sc1ccc(S(=O)(=O)N(C)C)cn1)C(=O)N(C)C	32741892	AJFTZKAFCLLQNK-SECBINFHSA-N	317.436	0.901	0	40	DCAB	
O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)NCc1ccco1	4537335	PYRCTAGCSFARAJ-DJBIQUGXSA-N	300.314	0.703	0	40	DCAB	
CNC(=O)[C@H](C)NS(=O)(=O)c1ccc(OC)c(OC)c1	6929013	YPCMCCNOBDJQIW-QMMMGPOBSA-N	302.352	0.117	0	40	DCAB	
CC(=O)NC1=NN(C(C)=O)[C@@]2(S1)C(=O)N(C)c1ccccc12	523782	TYLBKJURLHFHIN-AWEZNQCLSA-N	318.358	0.818	0	40	DCAB	
CCc1nc(C)ncc1C(=O)N1CCO[C@@H](c2nc(C)n[nH]2)C1	76045075	CINMOTCHTWFJED-CYBMUJFWSA-N	316.365	0.988	0	40	DCAB	
O=C(CCc1ccc(F)cc1)NCCN1CCCS1(=O)=O	61598442	BSGDSXPHGPELNS-UHFFFAOYSA-N	314.382	0.910	0	40	DCAB	
CS(=O)(=O)N1CCC2(CC(NC(=O)c3cccnc3)C2)C1	108534789	QFDHNCLNTZEFPM-UHFFFAOYSA-N	309.391	0.626	0	40	DCAB	
CS(=O)(=O)NCCNC(=O)N1CCC[C@@H]1C1CCCC1	56833472	CJDLTIKBVOMFPE-GFCCVEGCSA-N	303.428	0.900	0	40	DCAB	
CC[C@H](C)N(C)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1	58356178	RNQQIHQHRGEDPF-QMMMGPOBSA-N	311.363	0.635	0	40	DCAB	
NC(=O)COC(=O)CNC(=O)c1ccc(Cl)cc1Cl	3312618	AXSFOWYISZSPBM-UHFFFAOYSA-N	305.117	0.752	0	40	DCAB	
Cc1ncc2c(n1)CN(CCN1C(=O)NC(C)(C)C1=O)CC2	69568426	VCPPYNKUZYFJHX-UHFFFAOYSA-N	303.366	0.474	0	40	DCAB	
CN1CCO[C@@H](CNCc2cn(C)nc2-c2cccnc2)C1	65624317	IKHFDALCTIDJFZ-HNNXBMFYSA-N	301.394	0.902	0	40	DCAB	
O=C(C[C@H]1NC(=O)[C@@H]2CCCN2C1=O)OCc1ccccc1	4993878	LQYOPYUDQGMXTH-OLZOCXBDSA-N	302.330	0.609	0	40	DCAB	biogenic
Cc1n[nH]c(C)c1NC(=O)CN1CCO[C@H](Cn2cccn2)C1	72267577	XLDRFGOWLGNXCV-ZDUSSCGKSA-N	318.381	0.563	0	40	DCAB	
Fc1cnc(N2CCN(c3ncnc4n[nH]cc34)CC2)nc1	353280332	BNNVHKGMQFQOPL-UHFFFAOYSA-N	300.301	0.609	0	40	DCAB	
CS(=O)(=O)N1CC[C@@]2(CCC[C@H]2C(=O)N2CC(F)(F)C2)C1	503791768	URQUQNSNMVKQJC-JQWIXIFHSA-N	322.377	0.916	0	40	DCAB	
Cn1ccc(C(=O)N2[C@H]3CC[C@@H]2CC(O)(c2ccnn2C)C3)n1	72343077	WLNXPFDQZPQUIR-HBBFGDNQSA-N	315.377	0.808	0	40	DCAB	
COc1ccc([C@H]2CC3(C)NC(=O)C2C(=O)N3)c(OC)c1OC	62001825	RLYRNVOTMWPCNV-GRBIUAATSA-N	320.345	0.778	0	40	DCAB	biogenic
Cn1nc([C@@H]2CCN(C(=O)c3cnccn3)C2)cc1CCO	72363974	VJRLWEHRIPWUDV-LLVKDONJSA-N	301.350	0.375	0	40	DCAB	
O=C(N[C@H]1CO[C@@H](CN2CCC(F)(F)CC2)[C@@H]1O)C1CC1	514288788	CYTVUEJLPAQZKN-SDDRHHMPSA-N	304.337	0.372	0	40	DCAB	biogenic,in-vitro
COc1cc(N)c(S(=O)(=O)N2CCOCC2)cc1OC	225171188	WBSWLNHISULERD-UHFFFAOYSA-N	302.352	0.307	0	40	DCAB	
Cn1cc(C[C@H]2[C@@H](OCC3CC3)CCN2S(C)(=O)=O)cn1	96200710	NFUSBUUVPYIWIF-KBPBESRZSA-N	313.423	0.792	0	40	DCAB	
CN(C)C(=O)CO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccco1	96057848	FTMYYYNNJGIUQR-YWPYICTPSA-N	322.361	0.756	0	40	DCAB	
CN1C(=O)[C@@H](c2cccnc2)CC12CCN(S(C)(=O)=O)CC2	96199506	HUZDWYKGYKNCPO-CYBMUJFWSA-N	323.418	0.822	0	40	DCAB	
COCCN1CC2(CCN(C(=O)COC)CC2)C[C@H]1COC	96207476	WCWMJOFNFVXKGS-AWEZNQCLSA-N	314.426	0.609	0	40	DCAB	
CCOC(=O)[C@]1(C)N[C@H](c2ccco2)[C@@H]2C(=O)N(CC)C(=O)[C@H]21	95252481	PVFHPTHINWHKPS-AZKPJATDSA-N	320.345	0.867	0	40	DCAB	
O=C(Cc1cccc(Br)c1)NCc1n[nH]c(=O)[nH]1	96450065	LLPWSDJUSOCORD-UHFFFAOYSA-N	311.139	0.719	0	40	DCAB	
COC(=O)c1nnn(C[C@H](O)c2ccc(OC)cc2)c1CO	98211172	MVGOYMQWFCJFDD-LBPRGKRZSA-N	307.306	0.299	0	40	DCAB	
CN1[C@H](Cn2cncn2)C[C@@H]2CN(C(=O)[C@@H]3CCCO3)CC[C@@H]21	96185629	UDARFPDYJFNEIJ-QPSCCSFWSA-N	319.409	0.378	0	40	DCAB	
CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)CCc1ccccc1F	257330209	XNJURCHIRMASCK-OCCSQVGLSA-N	307.369	0.551	0	40	DCAB	
O=C1NC(=O)c2cc(-c3ccc(C=NNc4nnn[nH]4)o3)ccc21	254765880	PORRJFYRHDKTNK-UHFFFAOYSA-N	323.272	0.789	0	40	DCAB	
O=C(Cn1nnc2ccccc21)N1CCO[C@@H](c2cnccn2)C1	257306927	SWPGHBOYKZAUFU-OAHLLOKOSA-N	324.344	0.821	0	40	DCAB	
Cc1ccc(=O)n(CC(=O)N2CCC[C@@H](Cc3ccn[nH]3)C2)n1	257277022	NWDAPGINYJARAM-ZDUSSCGKSA-N	315.377	0.756	0	40	DCAB	
CC(C)c1nccn1CCC(=O)N1CCO[C@](C)(C(N)=O)C1	257287487	PQFCYVNNGDMDAN-HNNXBMFYSA-N	308.382	0.499	0	40	DCAB	
COCCNC(=O)[C@@H]1CN(C(=O)[C@@H]2C[C@H]2C)Cc2ccnn21	575403292	GXNHPKXGEDCPMM-RTXFEEFZSA-N	306.366	0.185	0	40	DCAB	
COCC(=O)N1CCCCCCCOC[C@@H](O)[C@@H](O)CC1	1615128807	SZGMVDBEUDSPMZ-UONOGXRCSA-N	303.399	0.554	0	40	DCAB	
NS(=O)(=O)c1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1	15424793	DMATXPACUMAKGW-UHFFFAOYSA-N	317.326	0.326	0	40	DCAB	
Cc1ncnc(C(=O)N2C[C@H]3CCN(S(C)(=O)=O)[C@H]3C2)c1C	1565553384	WTYKEVGPKFQSGG-NEPJUHHUSA-N	324.406	0.199	0	40	DCAB	
CCOC(=O)C1=NO[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12	100165853	WWOFOTPRBADOQH-KOLCDFICSA-N	306.249	0.633	0	40	DCAB	
Cc1nc(CN2CCN(C(=O)c3nccnc3N)CC2)cs1	31260771	PWXYKDFZHHHTJP-UHFFFAOYSA-N	318.406	0.782	0	40	DCAB	
O=C(c1nc(N2CCOCC2)ncc1Cl)N1CCOCC1	40543027	NEQVOMIFKZPYFI-UHFFFAOYSA-N	312.757	0.439	0	40	DCAB	
Cn1c(=O)c2ccccc2n2c(CN3CCC[C@@H](O)C3)nnc12	32747166	MHYLBCOQCPYYPQ-LLVKDONJSA-N	313.361	0.538	0	40	DCAB	
Cc1noc(C)c1NC(=O)C1CCN(S(C)(=O)=O)CC1	2803651	DCBVTXUODGQFEC-UHFFFAOYSA-N	301.368	0.902	0	40	DCAB	
CC(C)OC(=O)COC(=O)c1csc(S(N)(=O)=O)c1	22747986	RRCGMBFOSUAEIR-UHFFFAOYSA-N	307.349	0.504	0	40	DCAB	
Cc1csc([C@@H]2CCCN(C(=O)CN3C(=O)CNC3=O)C2)n1	72298857	YDPTYMHYRVYHSP-SNVBAGLBSA-N	322.390	0.709	0	40	DCAB	
Cn1cc(/C=C/C(=O)NCCc2cccs2)c(=O)n(C)c1=O	44892961	WZMQWGLVHNGPGF-AATRIKPKSA-N	319.386	0.518	0	40	DCAB	
CCCNC(=O)[C@@H](C)NC(=O)CNC(=O)OCc1ccccc1	58280549	HGFSPCAESJDVNK-GFCCVEGCSA-N	321.377	0.944	0	40	DCAB	
Cc1cc(CN2CCN(C(=O)c3nccnc3N)CC2)on1	44942677	ZAZGURJLGYNFKV-UHFFFAOYSA-N	302.338	0.313	0	40	DCAB	
COc1ccc(N[C@@H](C)C(N)=O)cc1S(=O)(=O)N(C)C	28853243	FNSHFJOZMPMBNV-QMMMGPOBSA-N	301.368	0.231	0	40	DCAB	
Cc1ccccc1-n1nnnc1SCC(=O)N1CCNC1=O	14093230	WBUXEVAZYDTNAG-UHFFFAOYSA-N	318.362	0.615	0	40	DCAB	
CC[C@@H]1CCCCN1C(=O)CN1CCn2c(nn(C)c2=O)C1	90680453	KROCCJUACIVELO-GFCCVEGCSA-N	307.398	0.189	0	40	DCAB	
Cc1occc1C(=O)NCC(=O)N[C@@H]1CCCC[C@@H]1C(N)=O	96012440	IDQWNVYVVMSVST-NWDGAFQWSA-N	307.350	0.478	0	40	DCAB	
C[C@H](C(=O)NC(N)=O)N1CCCN(C(=O)CC2CCCC2)CC1	69615899	GYHSTQQDJORDOO-GFCCVEGCSA-N	324.425	0.684	0	40	DCAB	
NC(=O)[C@@H]1CCN(C(=O)C2CCN(c3ncccn3)CC2)C1	71821061	PWSMASPXYNTCLS-GFCCVEGCSA-N	303.366	0.027	0	40	DCAB	
CC(=O)N1CCC[C@@H]1[C@H]1CCCN1CC(=O)NC1CCOCC1	71880482	NTHZKDRBNCSZFR-HZPDHXFCSA-N	323.437	0.757	0	40	DCAB	
COCc1ccccc1CNC(=O)CN1CC[C@H](C(N)=O)C1	71812673	KBCIGGVNTRDWIF-ZDUSSCGKSA-N	305.378	0.256	0	40	DCAB	
NC(=O)CN1CCCN(C(=O)c2ccc3ccccc3n2)CC1	71829390	BBWGLMZOIXZUCT-UHFFFAOYSA-N	312.373	0.868	0	40	DCAB	
CCCO[C@@H]1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C)C1	71836886	YHWPVNJJZAXVMX-SNVBAGLBSA-N	321.381	0.356	0	40	DCAB	
CCOC(=O)C1CCN(Cn2nc3ccccn3c2=O)CC1	9691553	KTQHSJZFKMHYSK-UHFFFAOYSA-N	304.350	0.729	0	40	DCAB	
Cc1ccc([C@@H](C)NCCNC(=O)[C@@H](C)S(C)(=O)=O)o1	79112760	RMINARGDGYSBSC-GHMZBOCLSA-N	302.396	0.788	0	40	DCAB	
CN1CCN(C2CCN(CCCN3CCCC3=O)CC2)C1=O	75131567	AJZIJTOXCSTSHU-UHFFFAOYSA-N	308.426	0.831	0	40	DCAB	
COc1ccc(OC)c(CC(=O)N2CCC(C(N)=O)CC2)c1	22251019	REISMOIARGQGLN-UHFFFAOYSA-N	306.362	0.970	0	40	DCAB	
CC(C)C[C@@H]1C(=O)NCCN1C(=O)c1ccc2[nH]nnc2c1	188976492	MIGRUNLADNHKEL-CYBMUJFWSA-N	301.350	0.945	0	40	DCAB	
CCNC(=O)NC(=O)Cn1cc(I)cn1	77962908	QRDBAUSCJFMNMG-UHFFFAOYSA-N	322.106	0.333	0	40	DCAB	
Cc1nn(Cn2ccc(C(=O)NCCCO)n2)c(C)c1Cl	32611224	CJKJHMHHTOQZCT-UHFFFAOYSA-N	311.773	0.968	0	40	DCAB	
Cc1cccn2c(=O)cc(Cn3ccnc3S(C)(=O)=O)nc12	81272661	BMDBJMUQEKTBJO-UHFFFAOYSA-N	318.358	0.651	0	40	DCAB	
Cc1nn(C)c(C)c1C[C@H](C)NC(=O)N[C@@H]1CCCCNC1=O	80578202	HOSWTXKUFXMCTP-IINYFYTJSA-N	321.425	0.936	0	40	DCAB	
O=S1(=O)N[C@@H]2CN(C3CCCC3)C[C@@H]2Oc2ncccc21	514290256	WUROWNVAEQSTAT-NEPJUHHUSA-N	309.391	0.748	0	40	DCAB	biogenic,in-vitro
CN1CCN(c2ncncc2I)CC1	83813788	DHFDYONXBATJBC-UHFFFAOYSA-N	304.135	0.833	0	40	DCAB	
CS(=O)(=O)NC[C@]12COC[C@H]1CN(C(=O)c1ccccc1)C2	96108330	DJPSUAZKJPGYBG-HIFRSBDPSA-N	324.402	0.324	0	40	DCAB	
CS(=O)(=O)N1CC[C@H]2[C@@H]1CCC(=O)N2Cc1cccnc1	96186363	KBBIXJZFROYQBN-STQMWFEESA-N	309.391	0.607	0	40	DCAB	
COCCN1CCC2(CC1)CN(Cc1cccnc1)C(=O)CO2	96201419	YKKFTDIQTZWPAK-UHFFFAOYSA-N	319.405	0.921	0	40	DCAB	
CN(C)C[C@@H]1CO[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]21	247966084	GOXGFYUIWYXGNT-BPLDGKMQSA-N	310.419	0.884	0	40	DCAB	
CCS(=O)(=O)N1CCC2(CC1)C[C@H](N(C)C)[C@@](C)(O)CO2	257274573	NLQLKDDQBNFNEW-STQMWFEESA-N	320.455	0.272	0	40	DCAB	
CN1CCN([C@H]2CCN(C(=O)c3ccncc3)CC[C@@H]2O)CC1	257297889	RJFGOJPDRRMUKO-HOTGVXAUSA-N	318.421	0.295	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(=O)CCOc2ccccc2F)CCN1C	257247036	IXCKMZPMBFSCLC-ZDUSSCGKSA-N	323.368	0.483	0	40	DCAB	
Cn1cc(N2CC[C@@H](N=c3nc(C4CCC4)[nH]o3)C2=O)cn1	560201388	XHZQFLDGYOTOGS-LLVKDONJSA-N	302.338	0.710	0	40	DCAB	
CCS(=O)(=O)N1CCn2cc(C(=O)N(C)C)nc2[C@H]1C	585096203	BBZBPAOYRUVYCR-SECBINFHSA-N	300.384	0.311	0	40	DCAB	
O=C(NC[C@@H]1COC[C@@H](O)[C@H]1O)c1cc2cccc(F)c2[nH]1	585286475	YOPHPFIHOHMNLS-IUPBHXKESA-N	308.309	0.405	0	40	DCAB	
CC(=O)N1CCC(C(=O)N2CC(Nc3ncccn3)C2)CC1	253473448	UXPUUSMXNXKFIX-UHFFFAOYSA-N	303.366	0.358	0	40	DCAB	
CCOCC(=O)Nc1cc(C)nn1-c1nc2c(c(=O)[nH]1)CCC2	7422496	OPAZFWRRARUBBQ-UHFFFAOYSA-N	317.349	0.728	0	40	DCAB	
CN(C(=O)/C=C/c1c[nH]c2ccccc12)[C@@H]1COC[C@@H](O)[C@H]1O	643585401	GODPOZUDLVMDBY-MJIFEULRSA-N	316.357	0.760	0	40	DCAB	
COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Cl)cc1	6052070	JTWYPNOWQYYELW-KOLCDFICSA-N	319.766	0.637	0	40	DCAB	
CN1CCN(C(=O)N[C@@H]2CC(=O)N(c3cccc(F)c3)C2)CC1	4373770	GYDIMRVZEILFNH-CYBMUJFWSA-N	320.368	0.888	0	40	DCAB	
CCCS(=O)(=O)N1CCC[C@](C(=O)NC)(n2cccn2)C1	2055772633	HOBQWJPHXKRDMO-ZDUSSCGKSA-N	314.411	0.160	0	40	DCAB	
O=C([C@H]1CCCN(c2ccc3nccn3n2)C1)N1CCOCC1	2086854695	UYEIDZAYZHNNEM-ZDUSSCGKSA-N	315.377	0.805	0	40	DCAB	
CC(C)c1csc(NC(=O)Cn2ccc(=O)n(C)c2=O)n1	40514033	LLDNJTDZFHKOBR-UHFFFAOYSA-N	308.363	0.766	0	40	DCAB	
Cc1oc(C)c(S(N)(=O)=O)c1C(=O)NCC(C)(C)N(C)C	40553417	WUFKGWPXQXFQCC-UHFFFAOYSA-N	317.411	0.614	0	40	DCAB	
CC(C)[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(N)=O	1575993	VWFAPOLWIVOQOP-WCQYABFASA-N	321.377	0.927	0	40	DCAB	
O=C(NC[C@H]1CCOC1)c1cccc(N2CCCS2(=O)=O)c1	41369703	JQOIBWGWPBOBPU-GFCCVEGCSA-N	324.402	0.993	0	40	DCAB	
Cc1n[nH]c([C@@H]2CN([C@@H](C)C(=O)NC[C@@H]3CCCO3)CCO2)n1	76042572	AWYMUUXWRJTBPJ-DRZSPHRISA-N	323.397	0.170	0	40	DCAB	
COc1ccc(C(=O)N2C[C@@H](C)[C@@H](N3CCOCC3)C2)nn1	76053627	JPUUUNVJHZYOKN-YPMHNXCESA-N	306.366	0.278	0	40	DCAB	
CCCN1CC(=O)N(c2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]21	55392755	JHFASALQOKAMKY-UONOGXRCSA-N	308.403	0.911	0	40	DCAB	
CCN1CCN(C[C@@H](O)COc2cccc(C(=O)OC)c2)CC1	25561400	JKNZPZWKDBUYTJ-OAHLLOKOSA-N	322.405	0.850	0	40	DCAB	
CC(=O)N1CCC[C@@H](C(=O)NCCNC(=O)OC(C)(C)C)C1	58291534	DZKSJJXAZYKRNU-GFCCVEGCSA-N	313.398	0.886	0	40	DCAB	
O=C(NC[C@@H]1CCS(=O)(=O)C1)[C@H]1COc2ccccc2C1	44907999	ZHELTMDUAVAICM-WCQYABFASA-N	309.387	0.789	0	40	DCAB	
CCNC(=O)C(=O)NCCS(=O)(=O)c1ccc(Cl)cc1	58342625	DYIQEMLVQCWNKZ-UHFFFAOYSA-N	318.782	0.366	0	40	DCAB	
CCCS(=O)(=O)N[C@@H]1CCN(C(=O)Nc2cc(C)on2)C1	58316028	CFRBANAWCTVKKK-SNVBAGLBSA-N	316.383	0.919	0	40	DCAB	
CN(C(=O)CSc1ncccn1)[C@@H]1CCS(=O)(=O)C1	3520969	QFNPYRHBJBIMMG-SECBINFHSA-N	301.393	0.214	0	40	DCAB	
Nc1c(C(=O)CSc2ccccn2)c(=O)[nH]c(=O)n1C1CC1	8395661	QGTGANDQQOLTLB-UHFFFAOYSA-N	318.358	0.824	0	40	DCAB	
O=C1[C@H]2ON3CCOC[C@H]3[C@H]2C(=O)N1c1ccc(Cl)cc1	5513594	XYHVDHOGTZELOX-TUAOUCFPSA-N	308.721	0.844	0	40	DCAB	
C[C@@H](OC(=O)c1ccccc1S(C)(=O)=O)C(=O)NC1CC1	5534659	WMIJMFZWJGLTDJ-SECBINFHSA-N	311.359	0.914	0	40	DCAB	
CCN1CCC(NC(=O)CN2CCC[C@H]2Cn2cncn2)CC1	69620729	AYYPGJVPMCYGTD-HNNXBMFYSA-N	320.441	0.343	0	40	DCAB	
CCN1C(=O)COC[C@@H]1[C@H](O)c1ccc(NC(=O)COC)cc1	67896297	WCLBOBDSKOONMR-CZUORRHYSA-N	322.361	0.552	0	40	DCAB	biogenic,in-vitro
COC(=O)[C@H](C)NC(=O)Cn1nc(-c2cccs2)ccc1=O	71279869	XHZKJGQLXUBBIN-VIFPVBQESA-N	321.358	0.650	0	40	DCAB	
COc1ccccc1NC(=O)COC(=O)C1=NN(C)C(=O)CC1	9535660	HORNSVAPUHZCHO-UHFFFAOYSA-N	319.317	0.785	0	40	DCAB	
COC(=O)C[C@@H](c1ccc[nH]c1=O)c1c(O)cc(C)[nH]c1=O	72403179	QVMFHXALSLRLQB-JTQLQIEISA-N	304.302	0.772	0	40	DCAB	
CCn1cc(CN2CCN(C(=O)N3CCOCC3)CC2)cn1	95982391	COMHRAMMZOFIFO-UHFFFAOYSA-N	307.398	0.473	0	40	DCAB	
CC(C)(C)n1ncc2c(N3CCn4c(n[nH]c4=O)C3)ncnc21	95941803	UJQMJJUCODWITQ-UHFFFAOYSA-N	314.353	0.486	0	40	DCAB	
COC(=O)[C@H]1CCCC[C@]1(C)NCCCNS(C)(=O)=O	89919301	ILNYIEBUZQTOQJ-YPMHNXCESA-N	306.428	0.637	0	40	DCAB	
CN(C)C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCc2ccccc2C1	20465257	IIJJQPQSIIXXLW-LTIDMASMSA-N	306.406	0.096	0	40	DCAB	biogenic,in-vitro
c1cnc(N2CCOC[C@@]3(CC[C@@H](Cn4cncn4)O3)C2)nc1	306135460	ORJAYHUMOHHUCS-DZGCQCFKSA-N	316.365	0.523	0	40	DCAB	
CC(=O)NCc1cncc([C@@H]2CCCN2C(=O)c2cc[nH]n2)n1	72379651	GEXGMANHSMGTRE-AWEZNQCLSA-N	314.349	0.813	0	40	DCAB	
CCN1CCC[C@](O)(CN2CCN(c3ncccn3)CC2)C1	46087450	VGSUZRONTSJHCR-MRXNPFEDSA-N	305.426	0.445	0	40	DCAB	
NC(=O)C1CCN(C(=O)CCC(=O)Nc2cccnc2)CC1	199405103	PRFHJEGGJIDLPM-UHFFFAOYSA-N	304.350	0.524	0	40	DCAB	
Cn1cc(C[C@H]2[C@H](O)CCN2S(=O)(=O)c2ccccc2)cn1	96200177	LTOXOQWOFRUBFB-LSDHHAIUSA-N	321.402	0.787	0	40	DCAB	
COCC(=O)N1CCC[C@@]2(CCC(=O)N2CCN(C)C)CC1	96071920	RGBXFMHRZLLLBY-MRXNPFEDSA-N	311.426	0.568	0	40	DCAB	
Cc1cc(NC(=O)Cn2cnnc2[S@@](C)=O)n(C(C)(C)C)n1	330734312	URXMGWCFRWELSK-JOCHJYFZSA-N	324.410	0.914	0	40	DCAB	
Cc1c(CCC(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)cnn1C	257217422	CYWCKYVLOFBKBQ-HUUCEWRRSA-N	306.410	0.329	0	40	DCAB	
CNC(=O)[C@H]1CN(C(=O)c2cnc(C)nc2)CCN1C(C)C	257208324	BLRWCGVUHCJBTD-CYBMUJFWSA-N	305.382	0.066	0	40	DCAB	
CCN1CCC[C@@H]1CNC(=O)C(=O)NCc1ccccc1OC	298094424	IUNJUSANADQCKX-CQSZACIVSA-N	319.405	0.912	0	40	DCAB	
O=C(N[C@H]1CCN(c2ccc3nncn3n2)C1)c1cscn1	390829302	DJMRWDOHFKCQFR-VIFPVBQESA-N	315.362	0.590	0	40	DCAB	
O=C(Cn1ccc2ccc(F)cc21)N[C@@H]1COC[C@@H](O)[C@H]1O	585285581	PIOBJEFIFBFIRT-KYOSRNDESA-N	308.309	0.017	0	40	DCAB	
O=C1OCC[C@H]1N1CCN(C[C@H](O)COc2ccccc2)CC1	69771877	DEBLDWGTTVAVKL-GOEBONIOSA-N	320.389	0.359	0	40	DCAB	
COCCOc1cccc(C(=O)N2CCN(C[C@@H](C)O)CC2)c1	69947245	ZGDXZPGJVACSDC-CQSZACIVSA-N	322.405	0.850	0	40	DCAB	
Cc1noc(C)c1CN[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2ccnc2)[C@H]1O	952844908	SCTOARNPLMCIHW-ARILJUKYSA-N	320.349	0.303	0	40	DCAB	biogenic,in-vitro
O=C(Cn1cnnn1)N[C@H]1CCN(c2ccc(Cl)c(F)c2)C1	95978288	DVIVDHGWVGHRBC-VIFPVBQESA-N	324.747	0.861	0	40	DCAB	
COC[C@@H](C)NC(=O)CCc1ccc(S(N)(=O)=O)cc1	105716229	DBCICTAFNFDTIF-SNVBAGLBSA-N	300.380	0.418	0	40	DCAB	
COC(=O)COc1ccc(/C=C2/NC(=O)N(C)C2=O)cc1OC	8091578	LMOAPGKQHBKDJR-UXBLZVDNSA-N	320.301	0.770	0	40	DCAB	
Cc1ccc(S(=O)(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1	5752808	SOIVJCZJBAEVQT-NSHDSACASA-N	303.405	0.803	0	40	DCAB	
Cc1ccc(O[C@@H]2CCN(C(=O)[C@H]3CC(=O)N(C)C3)C2)nn1	225430178	LPWGGPBATOJLHK-NWDGAFQWSA-N	304.350	0.243	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)N1CC[C@H](Oc2cccnn2)C1	225419038	XUMAUXDVPDAEPL-NSHDSACASA-N	324.362	0.923	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)NC1CN(c2ccccn2)C1	1258791601	RSYUBSRJISPORP-UHFFFAOYSA-N	308.363	0.854	0	40	DCAB	
CN(C)S(=O)(=O)NC[C@@H]1CN(Cc2ccccc2)CCO1	27968542	PADGFNOINLRALB-CQSZACIVSA-N	313.423	0.283	0	40	DCAB	
Cc1nc(N2CC(N3C(=O)CNC3=O)C2)cc(C(F)(F)F)n1	1776009474	OSNLKSRLOIZFSG-UHFFFAOYSA-N	315.255	0.544	0	40	DCAB	
Cc1nnc(N2CCC[C@@H](NS(=O)(=O)C3CC3)C2)s1	2086884379	IQLRSWSGWMZUBM-SECBINFHSA-N	302.425	0.897	0	40	DCAB	
Cc1nnc2ccc(N3CC(N(C)CC4(O)CCC4)C3)nn12	585593525	UPDZZTJRDCDPBJ-UHFFFAOYSA-N	302.382	0.468	0	40	DCAB	
CN(C(=O)c1cccnc1N1CCCC1)[C@@H]1CCS(=O)(=O)C1	40473647	YKFMYMOTAUTOAV-GFCCVEGCSA-N	323.418	0.941	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc(=O)n(C[C@@H]2CCCCO2)c1	29876022	VLWDBIJZSQHJON-NSHDSACASA-N	300.380	0.668	0	40	DCAB	
O=C1C[C@@H](C(=O)NC2CCCCC2)NC(N2CCOCC2)=N1	1461477	KLAMKXXVRFURIF-LBPRGKRZSA-N	308.382	0.012	0	40	DCAB	
C[C@H](NC(=O)OCc1ccccc1)C(=O)O[C@H]1CC(=O)NC1=O	100497696	FMOLHLGOVAJYMK-ONGXEEELSA-N	320.301	0.260	0	40	DCAB	
CN(C[C@@H]1COc2ccccc2O1)C(=O)[C@H]1CCC(=O)NC1	47700563	FWNDHLFVFIAAOK-NWDGAFQWSA-N	304.346	0.811	0	40	DCAB	
O=C(C1=CN=S=N1)N1CCN(C(=O)C2=CN=S=N2)CC1	101181226	OXKXLLLSXIMRQZ-UHFFFAOYSA-N	310.364	0.267	0	40	DCAB	
Cc1cc(NC(=O)Cn2c(-c3cccnc3)noc2=O)no1	58147752	MRRDRWHITDZYML-UHFFFAOYSA-N	301.262	0.833	0	40	DCAB	
CS(=O)(=O)c1cccc(C(=O)N[C@H]2CCS(=O)(=O)C2)c1	44873762	HFSZVESTCJTBFW-JTQLQIEISA-N	317.388	0.007	0	40	DCAB	
CS(=O)(=O)N[C@H](C(N)=O)c1cccc(Br)c1	58265447	IZTGMWHFSRHLDH-QMMMGPOBSA-N	307.169	0.525	0	40	DCAB	
CCN(C[C@@H]1CCOC1)C(=O)Cn1cnc2c(cnn2C)c1=O	48265499	SDHTZNXPBYGRPY-NSHDSACASA-N	319.365	0.015	0	40	DCAB	
Cc1nn(C)cc1S(=O)(=O)N(C)Cc1c(Cl)cnn1C	36615251	RVGZFQNJPVOPPE-UHFFFAOYSA-N	317.802	0.936	0	40	DCAB	
CCOc1ccnc(N2CCN(C(=O)C3CCOCC3)CC2)n1	69624694	PBLKKEXSKHYDKV-UHFFFAOYSA-N	320.393	0.951	0	40	DCAB	
CC(C)N(C)C(=O)CN1CCN(C(=O)CN2CCCC2)CC1	69658239	IVTOCDDLGLEFOP-UHFFFAOYSA-N	310.442	0.093	0	40	DCAB	
O=C(Cn1cnc2ccccc2c1=O)N[C@H]1CCc2nccn2C1	65465667	YHQKSJDQZTUDCO-LBPRGKRZSA-N	323.356	0.724	0	40	DCAB	
COc1ccc(-c2c(C(=O)O)nnn2-c2nonc2N)cc1	5452231	USYDBTLXJYFYIF-UHFFFAOYSA-N	302.250	0.606	0	40	DCAB	
CCOC(=O)CC1=Nn2c(nnc2-c2cnccn2)SC1	6668740	BFBNGIYUBMXQOV-UHFFFAOYSA-N	304.335	0.998	0	40	DCAB	
CCNC(=O)CNC(=O)CSc1nc2ccccc2n1C	7154073	JVZJAANWTWKIRG-UHFFFAOYSA-N	306.391	0.918	0	40	DCAB	
O=C(Nc1ccc(-n2ccnn2)cc1)N[C@@H]1CCc2ncnn2C1	97104065	VMGYCWVKNOYXQK-GFCCVEGCSA-N	324.348	0.995	0	40	DCAB	
C[C@@H]1CCCN(S(=O)(=O)NCC(=O)Nc2ccccn2)C1	84697564	DTLOURKLLOFYAG-LLVKDONJSA-N	312.395	0.586	0	40	DCAB	
O=C1CC[C@H](NC(=O)c2ccccc2Br)C(=O)N1	89754165	WJOTXXQZTRKIBF-VIFPVBQESA-N	311.135	0.984	0	40	DCAB	
C[C@@H](CS(C)(=O)=O)N(C)C(=O)[C@@H](C)N1CCSCC1	89904086	VOFUAXTYZQSRBV-WDEREUQCSA-N	308.469	0.315	0	40	DCAB	
COc1cc([C@@H]2NC[C@@H](C(=O)O)S2)ccc1OCC(N)=O	408979483	RAQRHWZERKJODU-CMPLNLGQSA-N	312.347	0.348	0	40	DCAB	
CC[C@@]1(C)NC(=O)c2ccc(C(=O)OC)cc2-n2nnnc21	35615794	OGMJBKGCDABLRN-CQSZACIVSA-N	301.306	0.818	0	40	DCAB	
O=C(c1cnccn1)N1CCC(C(=O)N2CCOCC2)CC1	31280277	DSQTVZJJGKLXDB-UHFFFAOYSA-N	304.350	0.188	0	40	DCAB	
O=C([C@H]1CN(c2ncnc3[nH]ccc23)CCN1)N1CCCC1	72153133	MSTTXQBGLHHGOL-GFCCVEGCSA-N	300.366	0.359	0	40	DCAB	
O=C(Cn1ccnc1)N1CCOC[C@@H](Cc2ccccn2)C1	72388180	ZLUZBEMTSNYZGM-AWEZNQCLSA-N	300.362	0.996	0	40	DCAB	
COC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccc(C(=O)O)cc1	45896123	MAKSGEODMJKKIJ-NSHDSACASA-N	315.289	0.833	0	40	DCAB	
O=C(O)CN1CCOC[C@@]2(C1)CN(c1ccccc1)C(=O)CO2	96240235	WWSYGDSQXZRZRO-MRXNPFEDSA-N	320.345	0.205	0	40	DCAB	
O=C(CCc1nnc2ccccn2c1=O)NCc1ccncc1	96223539	UMGRJBQIOZZDDK-UHFFFAOYSA-N	309.329	0.734	0	40	DCAB	
CCS(=O)(=O)N1C[C@H]2CCN(c3cncnc3)C(=O)[C@@H]2C1	96082079	UETPRERGIBCUPW-ZYHUDNBSSA-N	310.379	0.111	0	40	DCAB	
Cc1nnc2n1C[C@H](NC(=O)CS(=O)(=O)CC(C)C)CC2	97198657	ZJWSQADXRYQTJH-LLVKDONJSA-N	314.411	0.088	0	40	DCAB	
CCCS(=O)(=O)N1CCO[C@@H](CCc2cc(O)ncn2)C1	257229380	FXWWYEXYKDDXKO-LBPRGKRZSA-N	315.395	0.555	0	40	DCAB	
CCc1cccc(S(=O)(=O)Nc2cn(C)c(=O)n(C)c2=O)c1	585140449	DYLUQOLWLFUGIU-UHFFFAOYSA-N	323.374	0.447	0	40	DCAB	
CO[C@@H]1COC[C@@H](N(C)CC(=O)NCCc2ccccc2)[C@@H]1O	585288007	MHYULGLOWRISBU-INMHGKMJSA-N	322.405	0.052	0	40	DCAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)Cc1c(C)noc1C	585288185	QBRXCIPLKIFZFY-NFAWXSAZSA-N	312.366	0.721	0	40	DCAB	
COC[C@@H]1CC2(CCN(C(=O)c3ncn(C)n3)CC2)CN1C	585103298	BHOMJLQTWVJJAC-LBPRGKRZSA-N	307.398	0.388	0	40	DCAB	
O=C(CSc1nc(-c2ccncc2)n[nH]1)N1CCOCC1	5731792	GDMWCXZSBWOIHY-UHFFFAOYSA-N	305.363	0.818	0	40	DCAB	
COC(=O)C[C@H]1CN=C(N2CCc3ccccc3C2)NC1=O	19819361	ZNLNDAFLMSQVBV-ZDUSSCGKSA-N	301.346	0.710	0	40	DCAB	
CN(C)CCN1CCO[C@@H]2CCN(C(=O)C3(F)CC3)CC[C@@H]21	1565548531	DNHLDBHBRRANHL-UONOGXRCSA-N	313.417	0.742	0	40	DCAB	
Cc1nnc(SCC(=O)Nc2ccc(F)cc2)n(N)c1=O	4337920	ADABQHQSNPOJDJ-UHFFFAOYSA-N	309.326	0.530	0	40	DCAB	
CNC(=O)[C@]1(n2cccn2)CCCN(C(=O)c2ccco2)C1	2055771658	PHSKWLRTRGEGBE-HNNXBMFYSA-N	302.334	0.854	0	40	DCAB	
O=C(c1nc[nH]n1)N1CCC[C@@H](n2cnc3ccccc3c2=O)C1	575619010	ZAOXISPOGXTGKQ-LLVKDONJSA-N	324.344	0.992	0	40	DCAB	
COc1ccc(C2CS(=O)(=O)CS(=O)(=O)C2)cc1OC	53323	XPDRSZOCPOWPBQ-UHFFFAOYSA-N	320.388	0.588	0	40	DCAB	
O=C(COCC(F)(F)F)N1CCN(c2ncccn2)CC1	40529687	DOHAJAJSVSSSJU-UHFFFAOYSA-N	304.272	0.704	0	40	DCAB	
O=CN1CCN(c2c(NCCC3=CCCCC3)c(=O)c2=O)CC1	101702250	PXRSKCJEECOPFI-UHFFFAOYSA-N	317.389	0.863	0	40	DCAB	
CC(C)N1C[C@@H](C(=O)N2CCN(c3ccccn3)CC2)CC1=O	32815913	RURLRJBWPNMTMN-AWEZNQCLSA-N	316.405	0.987	0	40	DCAB	
COc1ccc(N2C(=O)C[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	32912476	VATWDXNNZQSYIC-CABZTGNLSA-N	311.359	0.854	0	40	DCAB	
CCOc1ccc(NC(=O)C(=O)NCCN2CCNCC2)cc1	59483679	WKGRFEQRXSPXHT-UHFFFAOYSA-N	320.393	0.045	0	40	DCAB	
O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)NN1CCOCC1	78362042	VRAPMHHDDFSLLN-UHFFFAOYSA-N	321.421	0.682	0	40	DCAB	
CS(=O)(=O)NC1CC2(CCN(C(=O)c3ccccn3)C2)C1	108531810	CJZBIKBZKMJNFK-UHFFFAOYSA-N	309.391	0.626	0	40	DCAB	
Cc1nn(C)c(C)c1C(=O)NCc1ccc(S(N)(=O)=O)cc1	27982795	RXSZGTNTQSRECQ-UHFFFAOYSA-N	322.390	0.614	0	40	DCAB	
C[C@H](O)Cn1c(N2CCC[C@@H](C)C2)nc2c1c(=O)[nH]c(=O)n2C	12289088	HCCSGHREVNYPGU-ZJUUUORDSA-N	321.381	0.040	0	40	DCAB	
CC1=NN(c2ccccc2)C(=O)[C@H]1/C=C1/NC(=S)NC1=O	100149939	UFKNVXBWMBITCM-VUBLIPMDSA-N	300.343	0.914	0	40	DCAB	
CCOC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)CC(=O)N2	42702241	UCXWXIHFLMWPND-UHFFFAOYSA-N	312.347	0.365	0	40	DCAB	
O=C1NC(=O)C2(CCN(C(=O)Cc3ccc(F)cc3)CC2)N1	54705408	OMHFNQUMBFCPTF-UHFFFAOYSA-N	305.309	0.569	0	40	DCAB	
CCn1cnnc1CNC(=O)[C@H]1Cc2ccccc2C(=O)O1	47021198	LOEMSYVJISCOAH-GFCCVEGCSA-N	300.318	0.696	0	40	DCAB	
C[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H]1CC(O)=NC1=O	59192918	QFAIAZFIAATPSU-BHNWBGBOSA-N	316.310	0.059	0	40	DCAB	
Cc1ccc(C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cn1	55292988	LKMVVSJCUWXRSX-CQSZACIVSA-N	323.418	0.335	0	40	DCAB	
COc1ccc([C@@H](C)NC(=O)CC[C@H]2NC(=O)NC2=O)cc1F	61553522	XHTFJVBPYVUPCW-LDYMZIIASA-N	323.324	1.000	0	40	DCAB	
C[C@H]1CN(C[C@@H](O)CN2CCc3cncnc3C2)C[C@@H](C)O1	106666167	LGNGDBSFWFBMTA-GUTXKFCHSA-N	306.410	0.305	0	40	DCAB	
COCCNC(=O)[C@@H](C)S(=O)(=O)c1ccc(F)c(F)c1	47660385	CMJLQOUZBDBSLM-MRVPVSSYSA-N	307.318	0.890	0	40	DCAB	
CC(C)n1cnc(S(=O)(=O)N[C@@H]2CCCn3ncnc32)c1	97021211	ACOCCVGIDNSSES-SNVBAGLBSA-N	310.383	0.869	0	40	DCAB	
CCc1ccc(C(=O)N2CCN(C(=O)c3cn[nH]n3)CC2)cc1	47829963	KXJUBZSXQCGCJM-UHFFFAOYSA-N	313.361	0.965	0	40	DCAB	
CCCN(CC(=O)NC(=O)NC)C[C@@H]1COc2ccccc2O1	26663658	MJRYTOQNTDJLSD-GFCCVEGCSA-N	321.377	0.994	0	40	DCAB	
CC(C)N(C(=O)NC(=O)Nc1ncccn1)S(C)(=O)=O	3216934	OHXRATAPBULNTO-UHFFFAOYSA-N	301.328	0.388	0	40	DCAB	
CN(C(=O)c1ccc2c(c1)OCCO2)[C@H]1CCS(=O)(=O)C1	44873121	VSKWTEPDTFKMPU-NSHDSACASA-N	311.359	0.717	0	40	DCAB	
C[C@H]1CCCC[C@@H]1NC(=O)Cn1c(-c2ncccn2)noc1=O	58293035	TTWKOBHYIHKTMR-QWRGUYRKSA-N	317.349	0.988	0	40	DCAB	
CCS(=O)(=O)NCCNC(=O)c1cc2ccccc2[nH]c1=O	58308807	UFQSGGGQPZVGBA-UHFFFAOYSA-N	323.374	0.197	0	40	DCAB	
CC[C@@](C)(CNC(=O)NCCn1ccnc1)N1CCOCC1	48286942	LNJRRDDRDOZGAP-HNNXBMFYSA-N	309.414	0.683	0	40	DCAB	
O=C(NCCOc1ccccc1)NC[C@H]1CCS(=O)(=O)C1	45654650	JJXNLUMERLNOQJ-GFCCVEGCSA-N	312.391	0.799	0	40	DCAB	
Cc1cc([C@@H]2CCCN2CC(=O)N2CCC(C(N)=O)CC2)on1	48303788	LHAJLXDLIWXEGX-ZDUSSCGKSA-N	320.393	0.844	0	40	DCAB	
CCNS(=O)(=O)c1ccc(C(=O)NC[C@@H](C)N(C)C)cc1	25148913	WKOMBUFVDGCJNB-LLVKDONJSA-N	313.423	0.665	0	40	DCAB	
CCOc1cccc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c1O	408592744	NRMLYTYTBOFLPV-RMKNXTFCSA-N	306.274	0.768	0	40	DCAB	
O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2c1ccc2c(c1)OCO2	6670332	QSAICIIZNHTYKH-DTWKUNHWSA-N	312.372	0.275	0	40	DCAB	
CNC(=O)c1ccc(S(=O)(=O)NCc2cccnc2)cc1	16726254	SVJUOCLTJUZZQN-UHFFFAOYSA-N	305.359	0.920	0	40	DCAB	
COCCCNS(=O)(=O)c1cc(NC(C)=O)ccc1OC	8327025	HVXDSAQDADVKNS-UHFFFAOYSA-N	316.379	0.968	0	40	DCAB	
CC1(C)NC(=O)N(CC(=O)N2CC(=O)Nc3ccccc32)C1=O	9514811	FZZKBMQLDXKOSM-UHFFFAOYSA-N	316.317	0.302	0	40	DCAB	
CN(C[C@@H](O)CN1CCOCC1)C(=O)c1cc2sccc2[nH]1	97105865	FMOIXLVLZYXBPE-LLVKDONJSA-N	323.418	0.995	0	40	DCAB	
CC(C)[C@@H](CO)NC(=O)NCC(=O)N1CCc2ccccc21	78929744	RJMAOFPVTRNQNM-CYBMUJFWSA-N	305.378	0.892	0	40	DCAB	
CCNC(=O)CCN1CC[C@@H](N(Cc2noc(C)n2)C(C)=O)C1	95402379	RINXCFCSICTLBL-CYBMUJFWSA-N	323.397	0.327	0	40	DCAB	
Cn1cc(NC(=O)Cn2ccc3c(cnc4ccnn43)c2=O)cn1	79477708	OBYKEFWDEGVPSN-UHFFFAOYSA-N	323.316	0.416	0	40	DCAB	
CCN1CCn2c(nn(CC(=O)Nc3ccccc3)c2=O)C1=O	98213036	DBKQAYPNLVXXLG-UHFFFAOYSA-N	315.333	0.159	0	40	DCAB	
CC(C)Cn1ccc(C(=O)N[C@@H]2CCN([C@H]3CCNC3=O)C2)n1	1014601577	JWMVNWKATMLBRP-OCCSQVGLSA-N	319.409	0.232	0	40	DCAB	
COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CO)cn1	70666501	VBYYDCONWJYXFT-UHFFFAOYSA-N	319.317	0.392	0	40	DCAB	biogenic
CCOC(=O)[C@]1(N)[C@@H](S(=O)(=O)CC)[C@@H]1c1ccc(F)cc1	218475262	RECZXNBGLUZFFH-SGMGOOAPSA-N	315.366	0.987	0	40	DCAB	
CC(C)C(=O)N1CCN(c2cnnc(N3CCOCC3)c2)CC1	224327720	ABQFYPNYHOMVBB-UHFFFAOYSA-N	319.409	0.618	0	40	DCAB	
CCN1CCC[C@@H]1CN1C[C@@H](C(=O)NC2=NCCS2)CC1=O	195530211	RUEJCOBRXMUGCQ-NWDGAFQWSA-N	324.450	0.538	0	40	DCAB	
CCOC(=O)C1=CC[C@@H]2C[C@H](C(=O)OCC)N(C(C)=O)[C@@H]2O1	226340528	UCXHIPIJAPEYSV-NQBHXWOUSA-N	311.334	0.980	0	40	DCAB	
CCOC(=O)/C=C(/N)COCCN1C(=O)c2ccccc2C1=O	90461033	OEBFVKDPQVFAPH-PKNBQFBNSA-N	318.329	0.705	0	40	DCAB	
Nc1nccnc1[C@@H]1CN(C(=O)CN2CCCCC2)CCO1	257264630	LVJDVQQKVCBDLH-LBPRGKRZSA-N	305.382	0.445	0	40	DCAB	
NC(=O)CN1CCCC[C@H]2CN(C(=O)Cn3ccnc3)CC[C@H]21	257315791	VCTJEEDVKTUITC-UONOGXRCSA-N	319.409	0.071	0	40	DCAB	
O=S(=O)(C1CCCC1)N1CC[C@](O)(CN2CCCC2)C1	257332160	XVZUECPBDBLTMP-AWEZNQCLSA-N	302.440	0.791	0	40	DCAB	
COC(=O)[C@@H](C)[C@H](C)S(=O)(=O)NC(=O)Cc1ccsc1	252479638	BJBATGZFRUTXQF-IUCAKERBSA-N	319.404	0.934	0	40	DCAB	
CCc1nnc(NC(=S)N[C@]2(C)CCS(=O)(=O)C2)s1	575424175	STCXGSSVBUBHJW-SNVBAGLBSA-N	320.465	0.964	0	40	DCAB	
CC(C)NC(=O)CN1CCO[C@@](CO)(Cc2ccccc2F)C1	585275273	BQKZBLWXCCZUPU-KRWDZBQOSA-N	324.396	0.956	0	40	DCAB	
Cc1cc(C)n([C@@H]2[C@@H](O)[C@H](NC(=O)NC(C)C)[C@H]3CO[C@@H]2O3)n1	952844827	MDKUTIHLBFOMRI-XGFWRYKXSA-N	324.381	0.233	0	40	DCAB	biogenic,in-vitro
CC[C@@H]1CN(C(=O)NCc2ccc(-n3cncn3)nc2)CCO1	89949255	WXBFMYUFFZTAQS-CYBMUJFWSA-N	316.365	0.983	0	40	DCAB	
CCN1C(=O)CC[C@H]1c1nc(CNC(=O)c2cnccn2)no1	1775963974	MDSXHVOPXJSEIX-JTQLQIEISA-N	316.321	0.473	0	40	DCAB	biogenic,in-vitro
CNS(=O)(=O)c1ccc(C(=O)N[C@@H](C)[C@H]2CCCO2)cc1	40497657	JZRLNKTTYFCHKX-GXFFZTMASA-N	312.391	0.892	0	40	DCAB	
COc1ccc(N2CCn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1	393299	AELYALPTMNIENU-UHFFFAOYSA-N	313.317	0.584	0	40	DCAB	
O=C(NCCCO)c1nc(COc2ccc3c(c2)OCO3)no1	20714560	KYBARTLQIYROLU-UHFFFAOYSA-N	321.289	0.490	0	40	DCAB	
NNc1nc(Nc2ccc(F)cc2)nc(N2CCOCC2)n1	363253	XNWIESFDWGKRIU-UHFFFAOYSA-N	305.317	0.877	0	40	DCAB	
Cc1ccc(N2C[C@H](C(=O)N3CCNC(=O)C3)CC2=O)c(F)c1	46317315	QKMHFTBVQJNTRF-LLVKDONJSA-N	319.336	0.445	0	40	DCAB	
Cc1cccc(NC(=O)CN2C(=O)C(=O)N(C3CC3)C2=O)c1	32689078	VJLKSETXSYHCRJ-UHFFFAOYSA-N	301.302	0.887	0	40	DCAB	
O=C(CCCCC(=O)N[C@@H]1CCC[C@@H]1O)N[C@@H]1CCC[C@@H]1O	6261963	MNXYRRKAIMNYTN-MQYQWHSLSA-N	312.410	0.606	0	40	DCAB	
Cn1c(=O)[nH]c(=O)c2c1nc1n2CCC(=O)N1C1CCCCC1	492368	JNJMCGGTZMPNHD-UHFFFAOYSA-N	317.349	0.493	0	40	DCAB	
O=C(O)c1ccc(F)c(S(=O)(=O)NC[C@@H]2CCCO2)c1	8029995	YFKNGASVMCIOOI-VIFPVBQESA-N	303.311	0.981	0	40	DCAB	
C[C@H]1C[C@@H](C)CN([C@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)C1	108929086	IDOMCNAYGAWNAG-OUAUKWLOSA-N	322.409	0.215	0	40	DCAB	
COC(=O)c1cccc(S(=O)(=O)NC(C)(C)C(=O)OC)c1	46800632	YRRYTOGQEFDHBY-UHFFFAOYSA-N	315.347	0.703	0	40	DCAB	
CN(C)c1cc(C(=O)N2CCN(c3cnccn3)CC2)ccn1	47073539	JNRVSXWDWQWKIM-UHFFFAOYSA-N	312.377	0.900	0	40	DCAB	
Cn1nc2c(cc1=O)CN(CC[S@](=O)c1ccccc1)CC2	76064730	BOLKAADGNVHQDX-JOCHJYFZSA-N	317.414	0.946	0	40	DCAB	
C[C@H](Sc1nc(N)nc(N)n1)C(=O)NCc1ccccc1	12470004	ITERNMXNPHBUKH-QMMMGPOBSA-N	304.379	0.833	0	40	DCAB	
Cc1csc(N2CCN(CC(=O)N3CCO[C@H](C)C3)CC2)n1	47890669	YVUSJWQTEQOZQM-CYBMUJFWSA-N	324.450	0.821	0	40	DCAB	
CCCc1cc(C(=O)N2CCN(CC(=O)O)C(=O)[C@H]2C)[nH]n1	55576481	FLIAEKCMBVTBJM-SECBINFHSA-N	308.338	0.120	0	40	DCAB	
C[C@H]1CN(C[C@@H](O)Cn2cnc3ccsc3c2=O)C[C@@H](C)O1	106830524	RTQCWLXAUMMDSV-GRYCIOLGSA-N	323.418	0.928	0	40	DCAB	
O=C([C@@H]1CNCCO1)N1CCN(c2ccccc2Cl)CC1	43707869	GXLVQVKNNFDGHN-AWEZNQCLSA-N	309.797	0.977	0	40	DCAB	
CCO[C@@H]1C[C@H](NC(=O)c2ccc(=O)n(C)n2)[C@]12CCCO2	108394430	BBKWTETXIGHLJN-YWPYICTPSA-N	307.350	0.237	0	40	DCAB	
O=C(NC[C@@H]1CCS(=O)(=O)C1)c1cc(=O)c2ccccc2o1	44457197	ZTKXWAFTVWHCIP-JTQLQIEISA-N	321.354	0.958	0	40	DCAB	
COCCNC(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O	22273115	GFIULFDLHAYOSO-UHFFFAOYSA-N	314.407	0.832	0	40	DCAB	
CNC(=O)C1CCN(Cc2nnnn2-c2ccccc2)CC1	29146633	GBKUKIIRGRIASA-UHFFFAOYSA-N	300.366	0.620	0	40	DCAB	
O=C(c1cscn1)N1CCn2c(Cn3cncn3)cnc2C1	306136252	PODQDLNAEGKIDJ-UHFFFAOYSA-N	315.362	0.635	0	40	DCAB	
C[C@@H]1CC[C@@H](C(N)=O)CN1CC(=O)NC(=O)Nc1ccccc1	69870589	LVUPGCRSRHRDQM-VXGBXAGGSA-N	318.377	0.921	0	40	DCAB	
C[C@H](c1nc(C2CC2)no1)N1CCN([C@H]2CCOC2=O)CC1	69418627	BTCGNRKSRLVKIS-PWSUYJOCSA-N	306.366	0.941	0	40	DCAB	
CC1CCN(C[C@@H](O)CN2CCC[C@@H]2Cn2cncn2)CC1	69597853	VBVVFWKVGKKUQQ-HZPDHXFCSA-N	307.442	0.835	0	40	DCAB	
Cn1cnnc1[C@H]1CCCN(C(=O)N[C@@H]2CCCCNC2=O)C1	65553421	TYMNPMWQANAOCB-NWDGAFQWSA-N	320.397	0.373	0	40	DCAB	
CCNC(=O)CN(CC)S(=O)(=O)Cc1cccc(OC)c1	69703682	XYOLGOHZHFLDMV-UHFFFAOYSA-N	314.407	0.983	0	40	DCAB	
COc1cc(C(=O)OCC(=O)NC2CC2)cc2c1OCCO2	7939077	CTISRTPXSMHDHN-UHFFFAOYSA-N	307.302	0.902	0	40	DCAB	
CNC(=O)Cc1csc(NC(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)n1	71285501	OKXVPTMQZOXUCH-IUCAKERBSA-N	311.363	0.727	0	40	DCAB	
OC[C@@H]1CCCN1c1cc(NCCCN2CCOCC2)ncn1	72275961	JQTWOCASTHIURV-AWEZNQCLSA-N	321.425	0.572	0	40	DCAB	
C[S@@](=O)c1nncn1CC(=O)NCC1(c2ccccc2)CC1	71804151	IKFIIYJPIMXTPS-QFIPXVFZSA-N	318.402	0.864	0	40	DCAB	
O=C(C[C@@H]1OCCc2sccc21)N1CCN(CCO)CC1	84618262	ZNMYTWQWMFTFJO-ZDUSSCGKSA-N	310.419	0.889	0	40	DCAB	
C[C@@H]1CC(=O)c2cc(C(=O)N3CCN(C)CC3)c(=O)[nH]c2C1	61720707	BPLQIRDAMFSVMX-JTQLQIEISA-N	303.362	0.528	0	40	DCAB	
CCCNC(=O)c1cccc(C(=O)N2C[C@H](O)[C@@H](N(C)C)C2)c1	552439681	VDJATQPFRHRHSU-GJZGRUSLSA-N	319.405	0.573	0	40	DCAB	
CO[C@@]1(C(=O)O)CCN(S(=O)(=O)c2cnn(C(C)C)c2)C1	530154892	WWKBNHUCAUNOPP-LBPRGKRZSA-N	317.367	0.328	0	40	DCAB	
O=C1NCC[C@@H]1Oc1ccccc1S(=O)(=O)N1CCCC1	521397031	LYRVBGLPEKQUOZ-LBPRGKRZSA-N	310.375	0.738	0	40	DCAB	
CCCc1noc([C@H]2CCCCN2C(=O)Cn2cnnn2)n1	40714892	RFCUKNDYJZXVAK-SNVBAGLBSA-N	305.342	0.762	0	40	DCAB	
CCOCCCN1Cc2nc(N3CCOCC3)ncc2C1=O	46087991	BZTUAEDPHBJUMU-UHFFFAOYSA-N	306.366	0.696	0	40	DCAB	
COC(=O)CCC(=O)N1C[C@@H]2CN(Cc3ccc[nH]3)C[C@@H]2C1	96080931	KQCLUGXKMPZQQX-BETUJISGSA-N	305.378	0.858	0	40	DCAB	
CN(C(=O)CN1CCC[C@H](C(=O)NCC(F)(F)F)C1)C1CC1	96441635	IKMPWSWMQRTHLM-JTQLQIEISA-N	321.343	0.998	0	40	DCAB	
Cc1cc(-c2ccnn2C)nc([C@@H]2CCN(S(C)(=O)=O)C2)n1	257239111	HNZZDWJCARKIKA-LLVKDONJSA-N	321.406	0.934	0	40	DCAB	
Cn1cc(NC(=O)[C@H]2CN(c3ccc(F)cc3)CCN2)cn1	257225719	FHLGCGNTFGKIMP-CQSZACIVSA-N	303.341	0.976	0	40	DCAB	
O=C1CO[C@H]2CN(Cc3cnccn3)C[C@@H]2N1C1CCOCC1	257298287	RLBJBGDKDIGAKO-GJZGRUSLSA-N	318.377	0.067	0	40	DCAB	
Cc1cn[nH]c1[C@H]1CCCCN1C(=O)CN1C(=O)CNC1=O	257315059	UZSVIZNIWLQFMX-SNVBAGLBSA-N	305.338	0.324	0	40	DCAB	
CCO[C@@H]1C[C@H](NC(=O)c2cn(CC(=O)N(C)C)nn2)C1(C)C	75143245	LACPVOGDQXEZJK-NWDGAFQWSA-N	323.397	0.300	0	40	DCAB	
CN(Cc1nnc(C2CC2)n1C)[C@@H]1CCN(CC(C)(C)O)C1	84325932	QRINROYLFLZYHN-CYBMUJFWSA-N	307.442	0.970	0	40	DCAB	
CC(C)NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	17300608	JBJLESRWQYZKFK-UHFFFAOYSA-N	312.391	0.846	0	40	DCAB	
COc1cccc(C(=O)NC[C@@H]2COC[C@@H](OC)[C@H]2O)c1F	643585154	MTLITSYWAFMCLG-IUPBHXKESA-N	313.325	0.586	0	40	DCAB	
Cn1c(COc2ccc(S(C)(=O)=O)cc2)cc(=O)n(C)c1=O	40479305	UCGOXDYVBODXRK-UHFFFAOYSA-N	324.358	0.067	0	40	DCAB	
CN(C)C[C@]1(O)CCN(S(=O)(=O)c2ccc(F)cc2)C1	257283614	OZAHBMINPVVPMW-CYBMUJFWSA-N	302.371	0.513	0	40	DCAB	
Cc1ccc(C(=O)N2CC[C@@H]3OCC(=O)N(C)C[C@H]3C2)cn1	2037984829	PBSDBQSZCQKDBF-KBPBESRZSA-N	303.362	0.709	0	40	DCAB	
CN(C)CCN1C[C@H]2CN(C(=O)CCc3ccc[nH]3)C[C@H]2C1=O	1565544998	BLVLLWBTQCAMRR-DZGCQCFKSA-N	318.421	0.426	0	40	DCAB	
CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1	4505285	XJHCQYJBANPOJO-LLVKDONJSA-N	303.405	0.884	0	40	DCAB	
CC(=O)N1CCC(N=c2ccn(C)[nH]2)(C(=O)N2CCCC2)CC1	2055746385	WQJZFWJXYDFVIQ-UHFFFAOYSA-N	319.409	0.257	0	40	DCAB	
COCCN1C(=O)CO[C@@H]2CN(C(=O)[C@H]3CC[C@H](C)CC3)C[C@H]21	2055751125	KLPQATYCLTWNJJ-KBUPBQIOSA-N	324.421	0.897	0	40	DCAB	
CN(C)c1cc(N2CCO[C@H](C(=O)N3CCCC3)C2)ncn1	2086884680	IOFZDAIOTHSFGE-LBPRGKRZSA-N	305.382	0.370	0	40	DCAB	
Cc1ncn(CC(=O)NCc2cnn3c2CCCC3)c(=O)c1C	225610769	YORRKAWGORLQQS-UHFFFAOYSA-N	315.377	0.709	0	40	DCAB	
CCN1CCc2c(c(N3CCOCC3)nc3n[nH]c(N)c23)C1	20840642	BQJYZZAVIGZGLL-UHFFFAOYSA-N	302.382	0.755	0	40	DCAB	
COCc1nc([C@H]2CC[C@@H](O)[C@H](N)C2)n(-c2cccnc2)n1	2332241486	YTOGGCNMUQREAU-CYZMBNFOSA-N	303.366	0.764	0	40	DCAB	
O=C(NCc1nnc2n1CCC2)c1cnc2sccn2c1=O	40489874	OTHXUYVTBYWEFR-UHFFFAOYSA-N	316.346	0.224	0	40	DCAB	
Cc1cccc(C)c1OC[C@@H](O)CN[C@H]1CCS(=O)(=O)C1	32230027	RHYBOLJDONTVES-KBPBESRZSA-N	313.419	0.820	0	40	DCAB	
CNC(=O)CN1CCC(NC(=O)c2ccc3c(c2)CCO3)CC1	46449481	CWYKHESXTKGSBM-UHFFFAOYSA-N	317.389	0.562	0	40	DCAB	
Cc1cc(NC(=O)CCN2CCO[C@@H](Cn3cncn3)C2)no1	69810837	JQMAEWPNKQAHRR-GFCCVEGCSA-N	320.353	0.304	0	40	DCAB	
Cc1nc2ncnn2c(C)c1CCC(=O)NC[C@H]1CCCO1	32716565	HFRDOCQDPUYVSY-GFCCVEGCSA-N	303.366	0.969	0	40	DCAB	
COC(=O)c1ccc(OC[C@@H](O)CN2CCC(O)CC2)cc1	32758561	PVCLSLSBXJFARE-AWEZNQCLSA-N	309.362	0.670	0	40	DCAB	
C[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCOCC1	41248347	HNZWHDCYYQGJJX-LBPRGKRZSA-N	312.391	0.353	0	40	DCAB	
NC(=O)CCN1CCN(C(=O)Cc2ccc(Cl)cc2)CC1	41544512	BUVNMLCFJMLDQY-UHFFFAOYSA-N	309.797	0.902	0	40	DCAB	
CC1(C)[C@@H]2CC[C@]1(C)[C@H](N(CCO)CCO)[C@@H]2NCCO	100364754	ZYCSCYZDDHQTMB-IXYNUQLISA-N	300.443	0.048	0	40	DCAB	
C[C@@H]1C[C@H]1C(=O)N1CCN(c2ncnc3c2cnn3C)CC1	23462334	XKDJWXHCVZJHOG-GHMZBOCLSA-N	300.366	0.668	0	40	DCAB	
CCOC(=O)NCC(=O)NCC(=O)Nc1ccc(F)c(F)c1	53757290	CPMZDXDYGSZBOB-UHFFFAOYSA-N	315.276	0.766	0	40	DCAB	
O=C1CC[C@H](C(=O)N[C@H]2CCN(c3ccc(F)cc3F)C2)N1	106791341	XZZZRYBQKVWYAB-CMPLNLGQSA-N	309.316	0.938	0	40	DCAB	
O=C(NC[C@H]1CCS(=O)(=O)C1)c1cccnc1N1CCCC1	44721663	XBDZIVPJFQDTEI-GFCCVEGCSA-N	323.418	0.846	0	40	DCAB	
O=S(=O)(C[C@H]1CCCCO1)N[C@H]1CCCn2ncnc21	97013322	XJZJTFFLMDJVRW-MNOVXSKESA-N	300.384	0.602	0	40	DCAB	
CC(C)[C@@H](NC(N)=O)C(=O)NCc1ccc(N2CCCC2)nc1	44938937	DFBRVHMWESXCSE-CQSZACIVSA-N	319.409	0.991	0	40	DCAB	
C[C@@H]1CN(CCNC(=O)NCCCn2cccn2)C[C@@H](C)O1	44953780	QXFFAOMCXKEKEF-ZIAGYGMSSA-N	309.414	0.682	0	40	DCAB	
COc1cc2[nH]c3c(=O)n(CC(=O)O)ncc3c2cc1OC	408712487	SZDGHNIYMQGUIX-UHFFFAOYSA-N	303.274	0.980	0	40	DCAB	
CCCNC(=O)NC(=O)CN(C)CC(=O)Nc1cccc(C)n1	69518987	AEHULQDNTUOSPQ-UHFFFAOYSA-N	321.381	0.496	0	40	DCAB	
Cc1cccc(N2CCN([C@H]3CS(=O)(=O)C[C@@H]3O)CC2)c1C	13727248	PQLDSTHIIRVRQT-HOTGVXAUSA-N	324.446	0.583	0	40	DCAB	
NC(=O)Cn1cc(NC(=O)NC[C@H](O)c2ccccc2F)cn1	65443379	GHYLOMCRTZCPNH-LBPRGKRZSA-N	321.312	0.363	0	40	DCAB	
CCOC(=O)C[C@@H]1C(=O)NCCN1C(=O)/C=C/c1ccccc1	27026730	UFDWWHBIERTZBU-MYSGNRETSA-N	316.357	0.980	0	40	DCAB	
CC(=O)NCCc1ccc(C(=O)CSc2nnnn2C)cc1	6608532	MIUSRIIAQTVYQM-UHFFFAOYSA-N	319.390	0.864	0	40	DCAB	
CC(=O)c1cccc(N2C(=S)N[C@H]3CS(=O)(=O)C[C@H]32)c1	6719399	JRAMKMPCAPOWEP-NWDGAFQWSA-N	310.400	0.749	0	40	DCAB	
CCN(CC)C(=O)[C@H]1CCCN1C(=O)[C@@H]1CCS(=O)(=O)C1	67623054	QBQZTFSPDOHZIZ-VXGBXAGGSA-N	316.423	0.281	0	40	DCAB	
NC(=O)CN1CCC(NC(=O)CCCOc2ccccc2)CC1	71795927	SUDWYZWJMVFULO-UHFFFAOYSA-N	319.405	0.912	0	40	DCAB	
COc1cc(C)nc(N2CCN(C(=O)CNC(C)(C)C)CC2)n1	71864023	CDMNZPOZASFFEW-UHFFFAOYSA-N	321.425	0.830	0	40	DCAB	
Cc1sc2nc(CCC(=O)N(C)CC(N)=O)[nH]c(=O)c2c1C	71828066	ZATJUBCQOWHDFV-UHFFFAOYSA-N	322.390	0.478	0	40	DCAB	
COCCNS(=O)(=O)c1cc2c(cc1C)NC(=O)CO2	20491679	AZZHPVLDDCYKOH-UHFFFAOYSA-N	300.336	0.251	0	40	DCAB	
Cn1ccc(C(=O)N2CCC[C@@](C)(c3[nH]ncc3C(N)=O)C2)n1	72388794	RDUGETFLXBZRTG-OAHLLOKOSA-N	316.365	0.436	0	40	DCAB	
NC(=O)Cn1cnc2c(sc3nc4c(cc32)CCC4)c1=O	40266432	WMUYUCVSKARTKL-UHFFFAOYSA-N	300.343	0.980	0	40	DCAB	
Cn1cc(CNC(=O)[C@@]2(C)Oc3ccccc3NC2=O)cn1	41545640	BHSXRMUKKVDLQJ-OAHLLOKOSA-N	300.318	0.826	0	40	DCAB	
Cc1cn2nc(N[C@@H]3CCN(C(=O)c4ccon4)C3)ccc2n1	570833881	JTKSKVPCMIZRLB-LLVKDONJSA-N	312.333	1.352	0	40	DCAB	
COC(=O)CNC(=O)Cn1nc(-c2cccs2)ccc1=O	49551611	HXWNXIVHCLGBLG-UHFFFAOYSA-N	307.331	0.261	0	40	DCAB	
CN(C)CCN1CC[C@]2(CCCN(c3ncccn3)C2)C1=O	96073942	WGNVPLABZMCGKL-INIZCTEOSA-N	303.410	0.857	0	40	DCAB	
CN(C)C(=O)N[C@H]1c2ccccc2[C@@H]2CN(C(=O)CO)C[C@@H]21	96251721	RCWNCMSBRFFFPQ-YDHLFZDLSA-N	303.362	0.547	0	40	DCAB	
O=C(N[C@@H]1CCCC[C@@H](N2CCOCC2)[C@@H]1O)c1cnccn1	257245178	IOKAAQGUUYWZFO-BPLDGKMQSA-N	320.393	0.211	0	40	DCAB	
CN(C)c1nccnc1[C@@H]1CN(C(=O)c2ccon2)CCO1	257343760	ZUGZQEABQZIVSV-NSHDSACASA-N	303.322	0.744	0	40	DCAB	
C[C@H]1CN(C(=O)N[C@H](C)c2cn[nH]c2)CCN1CC(C)(C)O	275747013	CRPZJXVSJJUKSN-NWDGAFQWSA-N	309.414	0.957	0	40	DCAB	
O=C(CCN1CCCc2ccccc21)N[C@@H]1COC[C@@H](O)[C@H]1O	585283750	DGWNAKPDOQLBGY-UNEWFSDZSA-N	320.389	0.066	0	40	DCAB	
CNC(=O)C[C@]1(COC)CCCN1C(=O)c1cncc(O)c1	585277592	NHRXTMAUIOLPMB-HNNXBMFYSA-N	307.350	0.545	0	40	DCAB	
COCCN1C[C@]2(COCCN(c3cnccn3)C2)CC1=O	585104189	KNXYTMQKXUMTHQ-HNNXBMFYSA-N	306.366	0.178	0	40	DCAB	
COc1ccccc1S(=O)(=O)N1CCOC[C@@H]1C(=O)O	88376627	IEUYPBVCEUGHST-SECBINFHSA-N	301.320	0.169	0	40	DCAB	
O=C([C@H]1CCCN(c2nccn3nccc23)C1)N1CCOCC1	1889114187	UDNGWTIQBHFRHX-ZDUSSCGKSA-N	315.377	0.805	0	40	DCAB	
Cc1ccc(CNC(=O)C2CCN(S(C)(=O)=O)CC2)n1C	25467377	RURLVELBXZQBIJ-UHFFFAOYSA-N	313.423	0.621	0	40	DCAB	
CCn1ncc(CNS(=O)(=O)c2csc(C(=O)O)c2)n1	530153955	YZOYPADFGNNJPX-UHFFFAOYSA-N	316.364	0.536	0	40	DCAB	
O=C(C[C@@H]1CSc2nccc(=O)n21)NCc1cccnc1	12666835	CWEWCUZFGHHZBE-LLVKDONJSA-N	302.359	0.992	0	40	DCAB	
CC(=O)N1C[C@@H]2C[C@H](CC(=O)NCC3CCOCC3)O[C@@H]2C1	2055714564	HTSDWXVEORVFGF-RRFJBIMHSA-N	310.394	0.555	0	40	DCAB	
CC(=O)N1CCOC[C@]2(C1)CN(c1cccnc1)C(=O)CO2	2055796183	LZUIBSCHNUSALJ-HNNXBMFYSA-N	305.334	0.062	0	40	DCAB	
COC(=O)N1CCC(CNC(=O)C(=O)Nc2cc(C)on2)CC1	43941796	YPHWKNWQEFOGPL-UHFFFAOYSA-N	324.337	0.516	0	40	DCAB	
O=C(Cn1c(=O)oc2ccccc21)NC[C@H]1CCS(=O)(=O)C1	44457224	HSYAYJVTFNSGQM-SNVBAGLBSA-N	324.358	0.145	0	40	DCAB	
NC(=O)c1cscc1NC(=O)CCn1ccc(O)nc1=O	618256471	JBKCIKSHCRWUTK-UHFFFAOYSA-N	308.319	0.138	0	40	DCAB	
C[C@H](CNS(=O)(=O)c1cc(F)cc(F)c1)N1CCOCC1	30338124	BTPQVKLAOXKLFS-SNVBAGLBSA-N	320.361	0.964	0	40	DCAB	
Cc1noc(CCCC(=O)N2CCN(c3ncccn3)CC2)n1	41686883	CEEVNFHRKWEPPK-UHFFFAOYSA-N	316.365	0.840	0	40	DCAB	
Cc1ccc(C(=O)N2CCCC[C@@H]2CNS(C)(=O)=O)cn1	24685414	FJPGZSRRMMIKIU-CYBMUJFWSA-N	311.407	0.934	0	40	DCAB	
NC(=O)[C@@H]1CCCN1C(=O)Cc1csc(-n2cccc2)n1	61721009	WQDDHFPIJHDCCV-NSHDSACASA-N	304.375	0.953	0	40	DCAB	
Cc1ccc(NCCCNC(=O)N2CCNC(=O)[C@@H]2C)nc1	106533129	DXUYOWFNZQOPLK-LBPRGKRZSA-N	305.382	0.722	0	40	DCAB	
CC(C)(C)OC(=O)NC1CCN(c2cc(=O)[nH]c(N)n2)CC1	57530730	WNOAKGNKDRSMCI-UHFFFAOYSA-N	309.370	0.846	0	40	DCAB	
COc1c(CN[C@H]2CCCN(S(C)(=O)=O)C2)c(C)nn1C	58433536	OJIZWHLVOAKVMQ-NSHDSACASA-N	316.427	0.251	0	40	DCAB	
NC(=O)NC(=O)COc1ccc(C(=O)NC2CCCC2)cc1	58216610	BFAOOWWLWCDKIE-UHFFFAOYSA-N	305.334	0.933	0	40	DCAB	
C[C@H]1C[C@H](C)CN(CCCNC(=O)Cn2nc(O)ccc2=O)C1	44952624	VFDBBCALHWJBOJ-STQMWFEESA-N	322.409	0.433	0	40	DCAB	
O=C(CN1CCN(C(=O)c2ccncc2)CC1)N1CCCC1	36383654	ZBAMFWFWFXSRFW-UHFFFAOYSA-N	302.378	0.462	0	40	DCAB	
O=C1CN(C[C@@H](O)CO[C@H]2CCCc3ccccc32)CCN1	12875855	UNLZBCJIGFPMQN-ZBFHGGJFSA-N	304.390	0.873	0	40	DCAB	
CCCNC(=O)NC(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O	4515242	RTJYWGPGWKYVFQ-BONVTDFDSA-N	324.381	0.723	0	40	DCAB	
CC(=O)Nc1ccc(C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1	14245902	OPIWGYXYMHCKRI-CYBMUJFWSA-N	310.375	0.904	0	40	DCAB	
Cc1cnn(CC(=O)N2N=C(C(F)F)C[C@@]2(O)C(F)F)c1	6790121	ZTIMENVUONOLJL-LLVKDONJSA-N	308.235	0.999	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCc2ccccn2)cc1C(N)=O	4935285	FWLLAHFFTAZGIJ-UHFFFAOYSA-N	305.359	0.967	0	40	DCAB	
COc1cc(=O)[nH]c(S[C@H](C)C(=O)Nc2nncs2)n1	4999478	LEZGLLSBFUHSAQ-RXMQYKEDSA-N	313.364	0.749	0	40	DCAB	
CCNC(=O)CNC(=O)C(=O)Nc1ccc(CSC)cc1	67492482	PXPGXUDEJFMYBF-UHFFFAOYSA-N	309.391	0.740	0	40	DCAB	
C[C@@H](NC[C@H]1CCCS1(=O)=O)c1ccc(-n2cnnn2)cc1	90466446	YPUGAJXNCXJVRY-BXUZGUMPSA-N	321.406	0.890	0	40	DCAB	
CN(Cc1c(F)cccc1Cl)C(=O)CN1CCNC(=O)C1	16389007	YHAVAYGFLAYMJI-UHFFFAOYSA-N	313.760	0.869	0	40	DCAB	
CC(=O)N1CCC(N2C[C@@H]3OCC(=O)N(CC4CC4)[C@@H]3C2)CC1	67897124	UPRBDWMEBHIYEC-CVEARBPZSA-N	321.421	0.319	0	40	DCAB	biogenic,in-vitro
C[C@H]1CN(C2CCN(c3ccc4nnnn4n3)CC2)CCO1	71821710	SSOLORVUSYJONZ-NSHDSACASA-N	303.370	0.209	0	40	DCAB	
CC[C@@H]1CN(C(=O)CCCn2cncn2)C[C@@H]1N1CCOCC1	84735807	MRAXWXQXBXPZCA-CABCVRRESA-N	321.425	0.628	0	40	DCAB	
COCCCS(=O)(=O)N1CCN(c2cccc(O)c2)CC1	95407130	AYFIKNSFKJDNDY-UHFFFAOYSA-N	314.407	0.881	0	40	DCAB	
CN(C)S(=O)(=O)Nc1ccc(-c2nnnn2C2CC2)cc1	95961500	XZJQGWGTYCHBMK-UHFFFAOYSA-N	308.367	0.893	0	40	DCAB	
Cc1nc2sn(CC(=O)N3CCNC3=O)c(=O)c2c(C)c1C	75148762	FWDXOGZSJCGQKG-UHFFFAOYSA-N	320.374	0.935	0	40	DCAB	
C[C@@H](CN(C)C(=O)c1sccc1S(C)(=O)=O)C(=O)O	89895820	BSFYUENXOQCSLE-ZETCQYMHSA-N	305.377	0.944	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CN(Cc2ccccn2)Cc2ccnn21	306133745	MUEILGCVUHHCEI-CQSZACIVSA-N	321.406	0.384	0	40	DCAB	
O=C(O)CN(Cc1cccc(F)c1)[C@@H]1CCS(=O)(=O)C1	37594502	KFKOJRNNUVYONP-GFCCVEGCSA-N	301.339	0.899	0	40	DCAB	
O=C(CCN1C(=O)c2nccnc2C1=O)Nc1nccs1	72402222	CNCSLYIMIIWTKW-UHFFFAOYSA-N	303.303	0.558	0	40	DCAB	
CN1C(=O)CO[C@H](C(=O)NC[C@@H]2CCCO2)[C@H]1c1ccccc1	72237992	IKDIPZDDUGZAIS-IMJJTQAJSA-N	318.373	0.880	0	40	DCAB	
Cc1cc(C(=O)N2CC[C@H]3[C@H]2CC(=O)N3c2cncnc2)[nH]n1	96245953	ZQQYPEUUWVMKEJ-QWHCGFSZSA-N	312.333	0.528	0	40	DCAB	
c1cnc(N2CCOC[C@@]3(CC[C@H](Cn4cncn4)O3)C2)nc1	96063435	ORJAYHUMOHHUCS-UKRRQHHQSA-N	316.365	0.523	0	40	DCAB	
O=C(O)CN1CCOC[C@]2(C[C@H](CNc3cccnc3)CO2)C1	96240662	MFMHLEYFUNMMCG-CJNGLKHVSA-N	321.377	0.686	0	40	DCAB	
O=C(CO)N1CCC(c2ccnc(Nc3ncccn3)n2)CC1	257240148	HSFGAYUYQKDFJB-UHFFFAOYSA-N	314.349	0.709	0	40	DCAB	
O=C(C1CCC(F)(F)CC1)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257276292	NTCUHQDITOIWTL-CHWSQXEVSA-N	318.364	0.716	0	40	DCAB	
Cc1nccnc1CC[C@@H]1COCCN1C(=O)c1c[nH]cn1	257227180	FOAOLHGGNOHUKM-GFCCVEGCSA-N	301.350	0.982	0	40	DCAB	
O=C(NCc1cccc(N2CCOCC2)n1)N1CCC[C@H](O)C1	274938635	MHLOVWQXXZJSSD-AWEZNQCLSA-N	320.393	0.585	0	40	DCAB	
O=C(Cc1ccccc1)N1CC[C@](O)(Cn2cccn2)[C@@H](O)C1	585290202	OMGOTFODBPBRAW-RDJZCZTQSA-N	315.373	0.450	0	40	DCAB	
CNC(=O)C[C@@H]1C[C@H]2CN(C(=O)c3cn(C)nc3C)C[C@H]2O1	585109229	DEYJWHBTRSNHFU-GMXVVIOVSA-N	306.366	0.094	0	40	DCAB	
CNC(=O)CC[C@@]1(O)CCCN(C(=O)/C=C/c2cnn(C)c2)C1	585289482	ICGTUXDTNKUFGW-APHBUQMISA-N	320.393	0.313	0	40	DCAB	
O=C(c1cc[nH]n1)N1CCO[C@@](CO)(Cc2cccc(F)c2)C1	585276002	KJFWLZWDOGZBDP-INIZCTEOSA-N	319.336	0.995	0	40	DCAB	
COc1ccccc1CNC(=O)CN1C[C@H](C(N)=O)CC[C@H]1C	69844285	OESQHUFATLYIBF-TZMCWYRMSA-N	319.405	0.897	0	40	DCAB	
C[C@@H](O)CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1	85467189	SYGOHHVGPGTGGU-LLVKDONJSA-N	302.371	0.513	0	40	DCAB	
CN1CCN(C(=O)CSc2nc3ccccc3[nH]c2=O)CC1	16189075	SRWNDCZHBTWHMX-UHFFFAOYSA-N	318.402	0.789	0	40	DCAB	
Cc1c(CN2CCO[C@@H](C(=O)NC3CCCC3)C2)cnn1C	19747836	JGQDFWGPUSVWCT-OAHLLOKOSA-N	306.410	0.988	0	40	DCAB	
CCCN1CNc2c(c(=O)[nH]c(=O)n2Cc2cccnc2)C1	19939601	DWTIAEKDVLWRKW-UHFFFAOYSA-N	301.350	0.575	0	40	DCAB	
COc1cccc(S(=O)(=O)N2CC[C@@](OC)(C(=O)O)C2)c1	530150534	NGPPKUOOICVQET-ZDUSSCGKSA-N	315.347	0.559	0	40	DCAB	
CN1CCN([C@H](CC(=O)Nc2ccc(O)cc2)C(=O)O)CC1	19938653	SHOTVTPPFQXKMD-CYBMUJFWSA-N	307.350	0.421	0	40	DCAB	
Cc1cc(C(=O)N[C@H]2CCc3nn(C)c(=O)cc3C2)nn1C	585149405	OPQCPKXHCDJUGJ-NSHDSACASA-N	301.350	0.110	0	40	DCAB	
COc1ccc2c(c1)CCCN2C(=O)Cn1ccc(=O)[nH]c1=O	27066698	LJEQDZIQZVBMBF-UHFFFAOYSA-N	315.329	0.525	0	40	DCAB	
C[C@H]1CN(CCOc2ccc(S(N)(=O)=O)cc2)CCO1	28125599	BJDOFLPSOXXUDK-NSHDSACASA-N	300.380	0.434	0	40	DCAB	
Cc1cc(NC(=O)Cn2c(=O)cc(C)n3c(C)nnc23)[nH]n1	1428189	KRJOKMJKUGVTNJ-UHFFFAOYSA-N	301.310	0.178	0	40	DCAB	
O=C(C[C@@H](C(=O)O)N1CCNCC1)Nc1ccc(F)cc1F	22593011	REXNGKNNXOTWFQ-LBPRGKRZSA-N	313.304	0.652	0	40	DCAB	
Cc1ccccc1CCNC(=O)CS(=O)(=O)c1nncn1C	40539973	JOVFGBWACXAQMB-UHFFFAOYSA-N	322.390	0.256	0	40	DCAB	
COc1ccc(/C=C/C(O)=C2\C(=O)NC(=O)N(C)C2=O)cc1O	101412849	ZKZBUUBKMFQJIN-VUCHDGCMSA-N	318.285	0.934	0	40	DCAB	
O=C(CN1CCCS1(=O)=O)N1CCC[C@H](n2cccn2)C1	69487822	XUPUMZYVSSZBED-LBPRGKRZSA-N	312.395	0.082	0	40	DCAB	
COc1ccccc1CCNC(=O)CC[C@@H]1NC(=O)NC1=O	41593107	MJVSIFUKPCGITM-NSHDSACASA-N	305.334	0.342	0	40	DCAB	
COc1ccc(C(=O)OCC(=O)N2CCCC[C@@H]2C(N)=O)cn1	8515965	AIMZNCWKVXLCMW-LLVKDONJSA-N	321.333	0.113	0	40	DCAB	
O=C(NC[C@H](C(=O)O)c1ccccc1)[C@@H]1CCS(=O)(=O)C1	61608952	MIHJIFGXCSIJIC-NEPJUHHUSA-N	311.359	0.406	0	40	DCAB	
O=C(CNC(=O)COc1ccccc1)NCCc1ccccn1	12476212	DXDYQRFTXSGXHO-UHFFFAOYSA-N	313.357	0.936	0	40	DCAB	
CC[C@@H](NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccccc1OC	27130759	BFZDLHWTBPZEED-GFCCVEGCSA-N	317.345	0.813	0	40	DCAB	
C[C@@H](OC[C@H]1CCCCO1)C(=O)NCCNc1cnccn1	58017711	GRPDUDICCSAHHE-CHWSQXEVSA-N	308.382	0.979	0	40	DCAB	
O=C1NC(=O)[C@H](CC(=O)N2CCO[C@@H](c3ccc(F)cc3)C2)N1	44709526	SGOLMBGXUZZXPI-NWDGAFQWSA-N	321.308	0.324	0	40	DCAB	
Nc1cc(N)nc(SCc2cc(=O)n3ccccc3n2)n1	11392634	NHHUVLCTYALISL-UHFFFAOYSA-N	300.347	0.941	0	40	DCAB	
CN(C)S(=O)(=O)N[C@@H]1CC(=O)N(c2ccccc2Cl)C1	69740887	MTJBVHUYZWYRAT-SECBINFHSA-N	317.798	0.841	0	40	DCAB	
CNS(=O)(=O)c1ccc(CNC(=O)c2ccc(=O)[nH]c2)cc1	65427358	KJEQDPFEVBVZOI-UHFFFAOYSA-N	321.358	0.213	0	40	DCAB	
NC(=O)c1cnc(N2C[C@@H](O)[C@H](N3CCCC3)C2)c(Cl)c1	71922363	MNMNEPSEBHAWAO-VXGBXAGGSA-N	310.785	0.479	0	40	DCAB	
CS(=O)(=O)N(CC(=O)NCCCO)Cc1ccc(F)cc1	408611837	RUCCLXRJOKZLPS-UHFFFAOYSA-N	318.370	0.086	0	40	DCAB	
CC(C)C1(O)CN(C(=O)NC[C@@]23CNC[C@@]2(C(F)(F)F)C3)C1	1551553441	SXBCGWSHWLNEPD-YPMHNXCESA-N	321.343	0.941	0	40	DCAB	
Cc1nc(-c2nnc(NC(=O)c3ccc(=O)n(C)n3)o2)cs1	56903823	LUKWFFDZICMBDJ-UHFFFAOYSA-N	318.318	0.848	0	40	DCAB	
C[C@@H](Cn1cc(Cl)cn1)C(=O)N[C@H]1CCS(=O)(=O)C1	32648213	HDESSUVVRQEBFX-WPRPVWTQSA-N	305.787	0.476	0	40	DCAB	
O=C(NCCN1CCCC1=O)[C@@H]1CCN(c2ncccn2)C1	72352820	HOAXCRCEIACHOU-GFCCVEGCSA-N	303.366	0.042	0	40	DCAB	
Cc1cc(CN2CCN(Cc3ccn(C)c(=O)c3)CC2)on1	36391824	PUQKEUYIYMLCSZ-UHFFFAOYSA-N	302.378	1.000	0	40	DCAB	
Cc1ccc([C@H]2CN(S(=O)(=O)c3cn(C)cn3)CCO2)nc1	72386237	PIYOJBFRWKOXNK-CYBMUJFWSA-N	322.390	0.886	0	40	DCAB	
CNc1ncc(C2=NO[C@](C)(C(=O)N3CCOCC3)C2)cn1	226083668	JPEMCUHUKZWPTJ-AWEZNQCLSA-N	305.338	0.260	0	40	DCAB	
CC(C)[C@@H]1OCC[C@H]1c1nc(CS(=O)(=O)N(C)C)no1	332404000	LDTHAXSGSDIDBM-KOLCDFICSA-N	303.384	0.990	0	40	DCAB	
O=C(c1cc[nH]n1)N1CC[C@@]2(C[C@H](Oc3ncccn3)CO2)C1	96072571	FZCMKQKLMFUXQU-XHDPSFHLSA-N	315.333	0.652	0	40	DCAB	
CNC(=O)c1ccc(CN2CCC(S(N)(=O)=O)CC2)cc1	330501710	AUPRILPIKHRTOR-UHFFFAOYSA-N	311.407	0.299	0	40	DCAB	
CN1CCN(c2nn(-c3ccccc3F)nc2C(=O)O)CC1	256049083	YBHYHGJCVJDIHE-UHFFFAOYSA-N	305.313	0.856	0	40	DCAB	
Nc1cccc([C@H]2CN(C(=O)c3cnn4cccnc34)CCO2)n1	257310492	UFHCVGPRKZEQOL-CYBMUJFWSA-N	324.344	0.920	0	40	DCAB	
CNC(=O)[C@H]1CN(C(C)C)CCN1C(=O)c1cnc(C)cn1	257324213	WNSCFZRXUIQTSX-CYBMUJFWSA-N	305.382	0.066	0	40	DCAB	
CC(C)Cc1nnc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@H]32)s1	575424573	UDQPFHYZLGCKNG-JGVFFNPUSA-N	316.408	0.432	0	40	DCAB	
CCOC(=O)[C@]12CCCN(C(=O)C3CC(O)C3)C[C@H]1CN(C)C2	585108177	LWCKELDCHLVTAU-GMUWMPNVSA-N	324.421	0.491	0	40	DCAB	
COC(=O)CN1CCCN(C)CCN(C)CCCN(C)CC1	68606331	JZSPKEIFYCLMGC-UHFFFAOYSA-N	314.474	0.051	0	40	DCAB	
NC(=O)c1ccc(S(=O)(=O)N[C@@H]2C=C[C@H](C(=O)O)C2)cc1	92181287	HMXPBWGYRMGTNI-VHSXEESVSA-N	310.331	0.093	0	40	DCAB	
C[C@H]1CCCN(C(=O)Cn2c(=O)n(C)c(=O)c3ccccc32)C1	5000099	GOQBYBBDNJUXAC-LBPRGKRZSA-N	315.373	0.959	0	40	DCAB	
CCN1C(=O)C(=O)N(CC(=O)NCCc2ccc(F)cc2)C1=O	5878431	XTYIGZXIVPEUOQ-UHFFFAOYSA-N	321.308	0.295	0	40	DCAB	
O=C(c1cc[nH]n1)N1CCO[C@@H](C(=O)N2CCCCCC2)C1	19747289	TXWUPBPSFWWDRK-CYBMUJFWSA-N	306.366	0.653	0	40	DCAB	
O=C([C@@H]1CN(Cc2ccc(F)cc2)CCO1)N1CCOCC1	1889119416	WUWRTELRQQOAQN-HNNXBMFYSA-N	308.353	0.885	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CCO[C@@H](C)C2)cc1C(N)=O	26766886	OPLATSUXDGCXCJ-VIFPVBQESA-N	314.363	0.204	0	40	DCAB	
Cn1ncc(NS(=O)(=O)C[C@@H]2CCCCO2)c1C(=O)O	539195952	IKWGJXDHVOQDCU-QMMMGPOBSA-N	303.340	0.429	0	40	DCAB	
CC(C)N1CCOC[C@@]2(CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)CCO2)C1	1565545407	HSKQKQZSUZTWFB-HWMZRRJGSA-N	324.421	0.217	0	40	DCAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N)n2Cc1ccccc1Cl	828011	QXPPDUKXOXRVOC-UHFFFAOYSA-N	305.725	0.707	0	40	DCAB	
COCCOc1cc(C(=O)NC[C@@H](O)c2ccccn2)ccn1	244975119	ICGSVQVRNCUVHC-CQSZACIVSA-N	317.345	0.965	0	40	DCAB	
CC(=O)N1CCCN(S(=O)(=O)N2CCCCCC2)CC1	40488046	HYJFCYGSNRKRGB-UHFFFAOYSA-N	303.428	0.661	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc(Cn2ccnc2)cc1	40513605	AYNGZYFVHHEKKI-AWEZNQCLSA-N	319.386	0.848	0	40	DCAB	
O=C(CN1CCN(c2ccccc2O)CC1)NC[C@@H]1CCCO1	29636186	RVRCVMLZUXWUBA-AWEZNQCLSA-N	319.405	0.809	0	40	DCAB	
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC=O)C(=O)O	1576196	QXQWSZPNISDOON-STQMWFEESA-N	324.402	0.666	0	40	DCAB	
CC(=O)OC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccncc3)C(=O)[C@@H]12	6296237	UCPUTBIKKXYGHA-BRXULGCHSA-N	314.297	0.458	0	40	DCAB	
O[C@H]1CN(Cc2cccc3nonc23)C[C@@H]1N1CCOCC1	23373740	HUAGVCGJOPPGGL-KBPBESRZSA-N	304.350	0.100	0	40	DCAB	
CCn1nc2c(cc1=O)CN(CC(=O)Nc1cccnc1)CC2	76063918	HEAYVUDZQPNUHT-UHFFFAOYSA-N	313.361	0.655	0	40	DCAB	
NC(=O)[C@@H]1CCCCN1Cc1nnnn1Cc1ccccc1	44892679	YFWOOLXYOHBPRW-ZDUSSCGKSA-N	300.366	0.561	0	40	DCAB	
CN(C)S(=O)(=O)NC[C@H]1CN(Cc2ccccc2)CCO1	27968544	PADGFNOINLRALB-AWEZNQCLSA-N	313.423	0.283	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2CCN([C@H](C)C(N)=O)CC2)cc1	36389962	SJDVVTXJJQBIHF-GFCCVEGCSA-N	311.407	0.175	0	40	DCAB	
C[C@@H](C(=O)Nc1ccc(F)c(F)c1F)N1CCNC(=O)C1	3350474	SNYUKMMZCQSXHR-ZETCQYMHSA-N	301.268	0.863	0	40	DCAB	
C[C@@H]1CN(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)C[C@@H](C)O1	3333493	QBWYLUBGDSEPGT-VXGBXAGGSA-N	323.393	0.877	0	40	DCAB	
CCOC(=O)NCC(=O)NCc1ccc(N2CCOCC2)nc1	48332415	SDEDRTKDKHZGSS-UHFFFAOYSA-N	322.365	0.281	0	40	DCAB	
CCc1ncc2c(n1)CN(CC(=O)NC1CCOCC1)CC2	69951458	TVEHMPQJQOFDQU-UHFFFAOYSA-N	304.394	0.692	0	40	DCAB	
O=C(O)[C@H]1CCCN1C(=O)Cn1c(O)nc2ccccc2c1=O	8996029	AJQUINMOGWOZIL-LLVKDONJSA-N	317.301	0.178	0	40	DCAB	biogenic
O=C(NCC(=O)N1CCCS1(=O)=O)OCc1ccccc1	67798106	NCKNKTSWHNHIHH-UHFFFAOYSA-N	312.347	0.475	0	40	DCAB	
CCCC(=O)N(CCOC)c1c(N)n(CCC)c(=O)[nH]c1=O	9754584	SHKTUVROWQZGSI-UHFFFAOYSA-N	312.370	0.308	0	40	DCAB	
Cc1cc(C)n(C[C@H]2CN(Cc3nnnn3C3CC3)CCO2)n1	69351306	CHCNOWYBTYCIIQ-CQSZACIVSA-N	317.397	0.722	0	40	DCAB	
Cc1cnn(C[C@@H]2CN(C[C@H](O)Cn3cccn3)CCO2)c1	69452115	FRVHUYVQAPHQCR-GJZGRUSLSA-N	305.382	0.150	0	40	DCAB	
CCOc1ccnc(N2CCN(C(=O)Cn3cccn3)CC2)n1	69518180	PJDINMVQVQBUTK-UHFFFAOYSA-N	316.365	0.421	0	40	DCAB	
O=C1CCN(C(=O)[C@H]2CCCN(c3cnccn3)C2)CCN1	71839597	RILAIJQQQNXZIZ-LBPRGKRZSA-N	303.366	0.042	0	40	DCAB	
CC[C@@H]1CN(CC(=O)Nc2cc(C)nn2C)CCN1C[C@@H](C)O	71864677	IMJJBLQJFNYULN-ZIAGYGMSSA-N	323.441	0.444	0	40	DCAB	
O=C(CCn1cncn1)N1CCN(c2cc(Cl)ncn2)CC1	78997905	OIDJQDUIDNLARL-UHFFFAOYSA-N	321.772	0.460	0	40	DCAB	
CCN(CC(=O)N[C@H](C)COC)S(=O)(=O)c1ccccc1	39986010	ZHHVEUXFHGUJFG-GFCCVEGCSA-N	314.407	0.848	0	40	DCAB	
CC(C)CNC(=O)NC(=O)CN1CC[C@H](CN2CCCC2)C1	89840247	JDFHEXPFRJIOKR-CQSZACIVSA-N	310.442	0.886	0	40	DCAB	
O=C(O)[C@@H](Cc1c[nH]c2ncccc12)NC(=O)N1CCOCC1	547545388	SSXKLIYTVRUUOD-GFCCVEGCSA-N	318.333	0.600	0	40	DCAB	
CCS(=O)(=O)[C@H]1[C@H](c2ccc(OC)cc2)[C@@]1(CN)C(=O)O	218084110	GOWUMOXBLFACIF-SGMGOOAPSA-N	313.375	0.625	0	40	DCAB	
COc1ccc(-c2noc(CCNC(=O)CN)n2)cc1OC	72220507	PSVRLUVUBFOBIR-UHFFFAOYSA-N	306.322	0.371	0	40	DCAB	
Cc1noc([C@H](C)OC(=O)[C@@H]2CCCCN2S(C)(=O)=O)n1	78985950	JQTDKPIYZFHMPF-WPRPVWTQSA-N	317.367	0.796	0	40	DCAB	
COC(=O)Cc1nn(CC(=O)NC(C)C)c(=O)c2ccccc12	41107498	FSGLWSSJSAZYOA-UHFFFAOYSA-N	317.345	0.637	0	40	DCAB	
CCCS(=O)(=O)N1CCc2ncc(CN(C)C)n2CC1	96067876	BJJLEQGBEVZGIH-UHFFFAOYSA-N	300.428	0.543	0	40	DCAB	
CC(C)N1CCOC[C@@]2(CN(Cc3cnn(C)c3)CCO2)C1	96049722	NPBXRYUEAQZBOV-MRXNPFEDSA-N	308.426	0.732	0	40	DCAB	
O=C(c1cnoc1)N1CC2(C[C@@H](Oc3ncccn3)CCO2)C1	247888825	XXXLQRRYHMVWRW-LBPRGKRZSA-N	316.317	0.917	0	40	DCAB	
CN(C)C(=O)[C@@H]1CN(C(=O)Cc2ccccc2F)CCN1C	257271218	MXJHVZCFTQXZJE-AWEZNQCLSA-N	307.369	0.599	0	40	DCAB	
O=C1N[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1c[nH]c2ccccc12	575421135	IGRCORFRKHCRMO-KBPBESRZSA-N	319.386	0.901	0	40	DCAB	
CO[C@@H]1COC[C@@H](CNC(=O)Cn2ccc3ccccc32)[C@@H]1O	585283506	BGUJJYZVLVCAAC-UNEWFSDZSA-N	318.373	0.780	0	40	DCAB	
O=C(NCCc1ccncc1)C1CN(S(=O)(=O)C2CC2)C1	70839165	MJPAXAZBIUBXOS-UHFFFAOYSA-N	309.391	0.164	0	40	DCAB	
C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)CN1CCCC1	14189086	NFEWQJMQOHFUCZ-LLVKDONJSA-N	323.418	0.707	0	40	DCAB	
Cc1cn(CC(=O)N2CCN(Cc3csc(C)n3)CC2)nn1	19238760	TWUITIKFOJBZEM-UHFFFAOYSA-N	320.422	0.696	0	40	DCAB	
O=C(NCCn1nc(C2CC2)ccc1=O)NC[C@H]1CCCO1	575607657	JHNWQHYYKNVKOG-GFCCVEGCSA-N	306.366	0.599	0	40	DCAB	
CCCn1nc(C(=O)NCc2cccnc2OC)ccc1=O	31318909	VZQWPMYTBXEUQR-UHFFFAOYSA-N	302.334	0.987	0	40	DCAB	
CS(=O)(=O)CC[C@H](N)C(=O)Nc1cnc2ccccc2c1	37020280	TXYAXMKAQVCMKY-LBPRGKRZSA-N	307.375	0.935	0	40	DCAB	
Cn1cnc(C(=O)N2CCO[C@H]3[C@@H]2CC[C@@H]3Cn2cccn2)n1	1565542125	SQVIENRFYGHUJQ-FRRDWIJNSA-N	316.365	0.331	0	40	DCAB	
CCCN(C)C(=O)c1ncn2c1CC[C@@H](C(=O)NCCOC)C2	2055715795	JKNZEBXDTHPRAB-GFCCVEGCSA-N	322.409	0.690	0	40	DCAB	
CC[C@H]1CN(C(=O)c2cc(S(N)(=O)=O)ccc2C)CCO1	30853096	WVTLTLWUDAMPRW-NSHDSACASA-N	312.391	0.893	0	40	DCAB	
NC(=O)[C@@H]1CN(C(=O)/C=C/c2ccc3c(c2)OCCO3)CCO1	50859109	KNJGJRFYIXHABI-PMUGQKEBSA-N	318.329	0.184	0	40	DCAB	
C[C@H](C(=O)NC1CC1)N1CCN(Cc2ccn(C)c(=O)c2)CC1	51181164	QCWRZUVNPPXJQJ-CYBMUJFWSA-N	318.421	0.170	0	40	DCAB	
COc1cc(S(=O)(=O)N2CCN(C=O)CC2)ccc1F	8496824	ZPZLADUVWHGFHP-UHFFFAOYSA-N	302.327	0.297	0	40	DCAB	
COCCNC(=O)COC(=O)c1cc(Cl)c2c(c1)OCO2	9512594	FCHDFMPRQQSXSK-UHFFFAOYSA-N	315.709	0.988	0	40	DCAB	
C[C@H](C(=O)NCCc1ccc(F)cc1)N1CCN(CCO)CC1	22943180	ZZWRGPPDYCTYEJ-CQSZACIVSA-N	323.412	0.483	0	40	DCAB	
COc1cccc(N2C(=O)C[C@H](SC[C@@H](N)C(=O)O)C2=O)c1	100855914	MTPOCQLTBXLKLD-MNOVXSKESA-N	324.358	0.472	0	40	DCAB	
COc1ccc(S(=O)(=O)NC[C@@H](C)N2CCOCC2)cc1	24682117	HKOVITVBBYPMDZ-GFCCVEGCSA-N	314.407	0.694	0	40	DCAB	
COc1ccc(NC(=O)[C@H](CC(C)C)NS(C)(=O)=O)cn1	55544674	SSBMZHOHHRCLDI-NSHDSACASA-N	315.395	0.993	0	40	DCAB	
Cc1cc(NC(=O)CN2C(=O)N[C@]3(CCSC3)C2=O)no1	3339163	SSCZQCFTVIPPFN-LBPRGKRZSA-N	310.335	0.349	0	40	DCAB	
NC(=O)c1cc([C@@H]2CCCN(C(=O)C3=COCCC3)C2)n[nH]1	78901249	PPNUWMBNVOIUEB-SNVBAGLBSA-N	304.350	0.909	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc(C(=O)N2CCC(=O)CC2)cc1	3436445	PWIQMNCMVNWUOR-UHFFFAOYSA-N	310.375	0.742	0	40	DCAB	
CN(CC(F)(F)F)C(=O)CNC(=O)NCc1ccncc1	78932901	HZVXKEBJMURWRL-UHFFFAOYSA-N	304.272	0.902	0	40	DCAB	
CCc1[nH]c(C(=O)N2CCNC(=O)CC2)c(C)c1C(=O)OC	65902922	ZAYNVIGZRWOOJH-UHFFFAOYSA-N	307.350	0.634	0	40	DCAB	
COc1ccc(CNCCNC(=O)c2nonc2N)c(OC)c1	4998060	VDIJKJWMLXXAFG-UHFFFAOYSA-N	321.337	0.189	0	40	DCAB	
COc1cccc(COC[C@@H](O)CN2CCC(C(N)=O)CC2)c1	6936261	UFBGSYVEMPFLMM-HNNXBMFYSA-N	322.405	0.770	0	40	DCAB	
CC[C@H]1CN(CC(=O)NCC(F)(F)F)CCN1C[C@@H](C)O	71864657	UYPNRTYUCDYNGY-MNOVXSKESA-N	311.348	0.442	0	40	DCAB	
CCNC(=O)CNC(=O)CCNC(=O)c1ccc(Cl)cc1	8094384	XIGUWNFYMIUVKC-UHFFFAOYSA-N	311.769	0.712	0	40	DCAB	
O=C(NCCc1nc[nH]n1)[C@H]1CN(Cc2ccccc2)CCO1	81763446	PDAREHBOQONBRG-CQSZACIVSA-N	315.377	0.364	0	40	DCAB	
c1cc(CN2CCO[C@@H](Cn3cncn3)C2)c2c(c1)OCCO2	70006346	SGAPFOUWZBNXTO-CQSZACIVSA-N	316.361	0.950	0	40	DCAB	
O=C(NCc1ccccc1)C1=CN2CCS(=O)(=O)N=C2C=C1	8394095	ZFHNHXALHCEIQS-UHFFFAOYSA-N	317.370	0.800	0	40	DCAB	
CS(=O)(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	20768604	LOAJEJMSMHPNIJ-UHFFFAOYSA-N	318.420	0.520	0	40	DCAB	
CCOC(=O)c1cn(C)nc1NC(=O)NCCCNC(C)=O	95466940	ALEJQSWGUSRYOY-UHFFFAOYSA-N	311.342	0.245	0	40	DCAB	
O=C(c1ccn(-c2cccc(F)c2)n1)N1C[C@H](O)C[C@H]1CO	95451181	YTMYLIMPJBIVMX-QWHCGFSZSA-N	305.309	0.579	0	40	DCAB	
Cc1cc(C(=O)NCc2nnn(C)n2)c(C)n1[C@@H]1CCOC1	529203043	LVQJEYSTFMDRAR-LLVKDONJSA-N	304.354	0.520	0	40	DCAB	
C[C@]1(C(=O)N2CCOCC2)CN(Cc2ccccn2)CCO1	72379456	JLSAFAUOBPZJBZ-MRXNPFEDSA-N	305.378	0.531	0	40	DCAB	
Cc1cc(=O)cc([C@@H]2CCCN2S(=O)(=O)c2cn(C)cn2)[nH]1	72364536	QHHLMTRCHWQKNQ-ZDUSSCGKSA-N	322.390	0.943	0	40	DCAB	
COC(=O)[C@@H]1CN(CC(=O)O)CCN1C(=O)OC(C)(C)C	79420070	BEXRKQIFOJAFJF-VIFPVBQESA-N	302.327	0.165	0	40	DCAB	
O=C([C@H]1C[C@H]2CC[C@H]1NC2)N1CC2(CCNCC2)[C@@H]2COC[C@@H]21	568999369	CXSHJKKEOXFSLP-JKJDWNRSSA-N	319.449	0.602	0	40	DCAB	
O=C(NC[C@H]1CCS(=O)(=O)C1)c1ccc2nsnc2c1	42383737	MDQBERRKXNPXIP-MRVPVSSYSA-N	311.388	0.856	0	40	DCAB	
O=C(CCn1ccnn1)NS(=O)(=O)CCc1ccccc1	225788421	NEJGBJUYLRQYBZ-UHFFFAOYSA-N	308.363	0.357	0	40	DCAB	
CN(C)C(=O)CN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1ccccn1	96056539	RLDGPHINCCKUCW-HUUCEWRRSA-N	316.405	0.735	0	40	DCAB	
CCN1CCN([C@H](C)CNS(=O)(=O)CC2CCC2)CC1	195576941	BDIGAJGCDPLKIV-CYBMUJFWSA-N	303.472	0.732	0	40	DCAB	
CCN1CCN([C@@H](C)CNc2ncccc2C(=O)NC)CC1	96453487	VLTPEZWNXYEVRR-ZDUSSCGKSA-N	305.426	0.879	0	40	DCAB	
CNC(=O)c1cccc([C@@H]2CNCCN2Cc2nccn2C)c1	257294631	QUZRKVJHEKZXTQ-HNNXBMFYSA-N	313.405	0.926	0	40	DCAB	
CO[C@H]1CCN(C(=O)CCCn2cncn2)C[C@@]12CCCO2	257225588	FGXBYGHOGSVUJI-ZFWWWQNUSA-N	308.382	0.855	0	40	DCAB	
O=C(c1ccc2[nH]nnc2c1)N1CCO[C@@H](c2cnccn2)C1	257320657	VXTYCUMACHRHJZ-CQSZACIVSA-N	310.317	0.962	0	40	DCAB	
O=S(=O)(c1cccnc1)N1CCn2nc3c(c2C1)CCC3	253472529	MYGAVPYFJUIRJL-UHFFFAOYSA-N	304.375	0.971	0	40	DCAB	
CO[C@@H]1COC[C@@H](CNC(=O)Cc2ccc(F)cc2C)[C@@H]1O	585285263	NRYPNGRYFWGSFR-XPKDYRNWSA-N	311.353	0.815	0	40	DCAB	
Cc1cc(CNC(=O)NCCN2CCC3(C2)OCCO3)on1	1548656865	XVPFMHUSLXFZTD-UHFFFAOYSA-N	310.354	0.231	0	40	DCAB	
C[C@H](CN1CCOCC1)NC(=O)C1C(=O)CC(C)(C)CC1=O	101901958	ZMJUNASALXWSHI-LLVKDONJSA-N	310.394	0.398	0	40	DCAB	
COc1ccc(-c2noc(C(=O)N(C)CCO)n2)cc1OC	12407659	YQHBTYGUDMPGQG-UHFFFAOYSA-N	307.306	0.818	0	40	DCAB	
COC(=O)[C@@H]1C[C@H](O)CN1Cc1cnn(C)c1C(F)(F)F	158697101	KBNFIHJSYLCNFZ-IUCAKERBSA-N	307.272	0.547	0	40	DCAB	
CCOC(=O)C(NC(=O)c1cccnc1Cl)C(=O)OCC	2162947	YTBWWHUBOGTCHG-UHFFFAOYSA-N	314.725	0.960	0	40	DCAB	
Cn1ccc(CN2CCO[C@@H](C(=O)N3CCCC3)C2)cc1=O	1888849932	NRZIVCHPPPYRQK-CQSZACIVSA-N	305.378	0.209	0	40	DCAB	
CC(C)N1C[C@@]2(CCN(Cc3cncnc3)C2)COCC1=O	2037981223	ZYFCUSAFWHXWNQ-INIZCTEOSA-N	304.394	0.936	0	40	DCAB	
CN1C(=O)COC[C@@H]2CCN(C(=O)COc3ccccc3)C[C@@H]21	2037985875	ZJGATNYEXGKBDW-ZFWWWQNUSA-N	318.373	0.771	0	40	DCAB	
COc1ccccc1CN(C)CC(=O)N[C@@H]1CCCCNC1=O	40513624	HBAOFKVNYYLEPY-CQSZACIVSA-N	319.405	0.912	0	40	DCAB	
CC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)c1	111010	YQBLFXRVZSTXBF-VWPFQQQWSA-N	313.309	0.695	0	40	DCAB	
Cn1c(=O)c2c(ncn2CCCOc2ccccc2)n(C)c1=O	5117850	LOHWCKXEEUMXRC-UHFFFAOYSA-N	314.345	0.903	0	40	DCAB	
CC(=O)OC[C@@H]1OCO[C@@H](C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5732484	SSVUWXQETHWLGB-KWZQHJIPSA-N	304.295	0.174	0	40	DCAB	
O=C(Cn1cnc2ccccc2c1=O)NCCCn1ccnc1	6650910	DHKOEXCJZPXKKU-UHFFFAOYSA-N	311.345	0.800	0	40	DCAB	
O=C1COc2ccc(S(=O)(=O)NCc3cccnc3)cc2N1	6920187	ZRSSKINPUOJNFM-UHFFFAOYSA-N	319.342	0.891	0	40	DCAB	
COC(=O)[C@H](CC(C)C)NC(=O)COc1ccc(C(N)=O)cc1	7467635	OWTHECSWKVGTQR-ZDUSSCGKSA-N	322.361	0.868	0	40	DCAB	
COc1cc(CNc2nn[nH]n2)cc(Cl)c1OCC(N)=O	8470048	JSZYLPFIMPGRTC-UHFFFAOYSA-N	312.717	0.338	0	40	DCAB	
CCOC(=O)c1ccc(S(=O)(=O)N[C@@H](C)C(N)=O)cc1	10518510	LGDLNVIHCWYLAP-QMMMGPOBSA-N	300.336	0.015	0	40	DCAB	
CC(C)=CC(=O)NCCNS(=O)(=O)c1cccc2nonc12	12408416	JDBWUYSCULMCOF-UHFFFAOYSA-N	324.362	0.584	0	40	DCAB	
COc1cc(C[C@@H]2CC(C(N)=O)=NO2)c(OC)c2c1OCO2	12418096	UTADDUDKHGZBFD-MRVPVSSYSA-N	308.290	0.605	0	40	DCAB	
Cc1cccc(N2CCN(Cc3nc(N)nc(N)n3)CC2)c1C	12549403	OIUJYSDPNSCZGL-UHFFFAOYSA-N	313.409	0.975	0	40	DCAB	
CN(C(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1)c1ccccc1	12553845	QSTOEHPKNDRCKX-UHFFFAOYSA-N	324.340	0.909	0	40	DCAB	
O=C(NCCO)[C@H]1[C@@H]2C(=O)N(c3ccccc3)C[C@]23C=C[C@H]1O3	15905522	YJHMFMCJDXYIOD-VMUDFCTBSA-N	314.341	0.082	0	40	DCAB	
COCCN(CCOC)C(=O)Cn1c(CO)nc2ccccc21	15922150	YWUYYTFRZAWBTP-UHFFFAOYSA-N	321.377	0.650	0	40	DCAB	
CCCNC(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	22524005	ZHAUVACNFGCTLD-UHFFFAOYSA-N	317.386	0.965	0	40	DCAB	
COC(=O)c1ccc(CCNC(=O)CCn2cncn2)cc1	25079207	NCFFQNQXWDKIEZ-UHFFFAOYSA-N	302.334	0.814	0	40	DCAB	
CC[C@H](C)NC(=O)Cn1nnn(-c2ccccc2Cl)c1=O	29950391	HGVIEAZPIXFXDH-VIFPVBQESA-N	309.757	0.997	0	40	DCAB	
Cc1c(CCC(=O)N[C@H](C)C2CC2)c(=O)[nH]c2c1c(=O)[nH]n2C	30598679	JYAYSMHRLHCVRA-SECBINFHSA-N	318.377	0.711	0	40	DCAB	
Cc1occc1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O	32109915	PDAOKCWWODOTAA-KBVBSXBZSA-N	324.358	0.833	0	40	DCAB	
C[C@@]1(NC(=O)CN2CCc3ccccc3C2)CCS(=O)(=O)C1	36447622	IGTYPUHIJLPSNB-MRXNPFEDSA-N	322.430	0.738	0	40	DCAB	
CCN(CCC(=O)O)C(=O)[C@@H]1CCCCN1S(C)(=O)=O	38022332	BJHQERIRPYKOPQ-JTQLQIEISA-N	306.384	0.124	0	40	DCAB	
Cc1ccc(C(=O)N2CCC[C@@H](CNS(C)(=O)=O)C2)cn1	40542848	WUYOYBJNDCDSMQ-LBPRGKRZSA-N	311.407	0.791	0	40	DCAB	
Cc1cc([C@@H]2CCCN2C(=O)CC[C@@H]2NC(=O)NC2=O)no1	44710409	WJVUKYXUBQDVOY-ONGXEEELSA-N	306.322	0.635	0	40	DCAB	
CCN(CC)CCNC(=O)[C@@H]1CCCCN1S(C)(=O)=O	44868913	ZGGCOJBVHXXZIR-LBPRGKRZSA-N	305.444	0.259	0	40	DCAB	
NC(=O)[C@@H]1CCCN(C(=O)[C@H]2Cc3ccccc3C(=O)O2)C1	44893715	GJTPHPIIUOUKFK-DGCLKSJQSA-N	302.330	0.492	0	40	DCAB	
CS(=O)(=O)NCCCNC(=O)[C@H]1COc2ccccc2C1	44907880	SLRQOPZFTFLEFW-GFCCVEGCSA-N	312.391	0.293	0	40	DCAB	
Cc1cc(C(=O)NC[C@H]([C@@H]2CCOC2)N2CCOCC2)on1	44911396	PDLQHENTSJPSID-CHWSQXEVSA-N	309.366	0.450	0	40	DCAB	
CC(=O)N[C@@H](C(=O)N(C)Cc1nnc2n1CCC2)C1CCCC1	44934939	YLZRBFOPTSLQAO-OAHLLOKOSA-N	319.409	0.878	0	40	DCAB	
C[C@H](CN1CCOCC1)NC(=O)c1cc2ccccc2[nH]c1=O	44940547	QDTMFDZDUUEFQF-GFCCVEGCSA-N	315.373	0.979	0	40	DCAB	
Cc1cccnc1NC(=O)NC1CCN(S(C)(=O)=O)CC1	45407518	JNWXZLRCBQPHJR-UHFFFAOYSA-N	312.395	0.936	0	40	DCAB	
C[C@H]1CCCCN1CCNC(=O)[C@@H]1CCCN1S(C)(=O)=O	46859817	DENVTQCCVNCDAK-STQMWFEESA-N	317.455	0.401	0	40	DCAB	
Cc1nn(C)c(C)c1S(=O)(=O)N[C@@H](C(N)=O)c1ccccc1	54798102	QDNNTBRGCYQFNU-GFCCVEGCSA-N	322.390	0.542	0	40	DCAB	
CCc1ccc(O)c(C(=O)N2CCC3(CC2)NC(=O)NC3=O)c1	58246191	NEXSYRJEUCLLPN-UHFFFAOYSA-N	317.345	0.769	0	40	DCAB	
Nc1ncc(Br)cc1S(=O)(=O)N1CC[C@H](O)C1	61713802	NZYIBNMOYBEJQQ-ZETCQYMHSA-N	322.184	0.182	0	40	DCAB	
COC(CNC(=O)CCN1C(=O)c2ccccc2C1=O)OC	67240362	NGXVDPPJKYOAMZ-UHFFFAOYSA-N	306.318	0.408	0	40	DCAB	
O=S(=O)(NCCN1CCc2cncnc2C1)c1ccccc1	69565126	DAXLWYPJDMKDDW-UHFFFAOYSA-N	318.402	0.813	0	40	DCAB	
O=C(CN[C@@H]1CCc2ncnn2C1)N1CCO[C@H]2CCCC[C@@H]21	69810313	IVUPHMJIGQIGRA-RDBSUJKOSA-N	319.409	0.353	0	40	DCAB	
CC[C@H](C)[C@H](NS(C)(=O)=O)C(=O)/N=c1/sccn1C	69811443	UFFDOITUDDMWBK-WKXNROIISA-N	305.425	0.478	0	40	DCAB	
C[C@@H](Cc1cccc(F)c1)C(=O)O[C@H]1CC(=O)N(CC(N)=O)C1	69967870	SEVBBIUZNJYBMB-GWCFXTLKSA-N	322.336	0.634	0	40	DCAB	
Cc1cnn(C[C@H]2CCCN2CC(=O)NC2CCOCC2)c1	70039914	WUTOIIVVISYZNM-OAHLLOKOSA-N	306.410	0.951	0	40	DCAB	
C[C@@H]1CN(C[C@H](O)Cn2ncc3ccccc3c2=O)C[C@@H](C)O1	71825072	MBNRMGZISLNHAU-NFAWXSAZSA-N	317.389	0.867	0	40	DCAB	
CCN1CCN(C[C@@H](C)CNC(=O)N[C@H](C)COC)CC1	71920302	NMGSLWHDVPUMCN-UONOGXRCSA-N	300.447	0.594	0	40	DCAB	
CCCN1CCC(N2CCN(C(=O)NCCOC)CC2)CC1	79101806	GVIGTJYLYHJGHL-UHFFFAOYSA-N	312.458	0.834	0	40	DCAB	
CCn1nc(C(=O)NCCc2ccc(C(=O)O)cc2)ccc1=O	95398112	LJCCNSQXPPPRPK-UHFFFAOYSA-N	315.329	0.934	0	40	DCAB	
Cn1cc(N2C[C@@H]3CN(C(=O)[C@H]4CCCO4)C[C@@H]3C2=O)cn1	96245254	ZRLJJNYIEJQUCR-WCFLWFBJSA-N	304.350	0.020	0	40	DCAB	
CC1=NNC(=O)[C@@H]1[C@H]1C/C(=C2\C=Nc3ccccc32)NNC1=O	100326358	TWXOBLJUIAHUDG-IZXJZACDSA-N	309.329	0.876	0	40	DCAB	
COC(=O)[C@H]1CCCN1CC(=O)/N=c1\cc[nH]n1[C@H](C)C1CC1	102067523	YQSJQFQVQXCKTH-MYCYYAIVSA-N	320.393	0.852	0	40	DCAB	
CC[C@@H]1CN(CC(=O)Nc2c(C)n[nH]c2C)CCN1C[C@H](C)O	106869321	LLNNGOPJLMHJCG-SMDDNHRTSA-N	323.441	0.742	0	40	DCAB	
CCC(=O)Nc1nnc(S(=O)(=O)NCCCOC)s1	225698342	CGQQJWKVHCLOKP-UHFFFAOYSA-N	308.385	0.201	0	40	DCAB	
O=C(N[C@@H]1CCC[C@@H](O)[C@@H]1O)c1cc2ccccc2nc1O	257211554	BZIDDOWGNBVTNZ-MGPQQGTHSA-N	302.330	0.945	0	40	DCAB	
CCCc1nnsc1C(=O)N1CC[C@@H]2NC(=O)CO[C@H]2CC1	257276328	NTFZOZYVANOASK-ONGXEEELSA-N	324.406	0.610	0	40	DCAB	
COC[C@]1(NC(=O)[C@H]2COCCN2C)COc2ccccc2C1	529958095	LWXGACOXRHNKCI-PBHICJAKSA-N	320.389	0.454	0	40	DCAB	
CN(C)c1ncnc2c1CCN(C(=O)Cc1ccn(C)n1)CC2	585110472	AHPXERGQURHJEE-UHFFFAOYSA-N	314.393	0.446	0	40	DCAB	
COC[C@]12CCCO[C@H]1CCN(C(=O)Cn1ccccc1=O)C2	1141898716	ZDKUVRVEKGACND-WMLDXEAASA-N	320.389	0.892	0	40	DCAB	
CS(=O)(=O)N1CCO[C@H]2CN(C(=O)Cc3ccccc3)C[C@@H]21	1565542084	LFDAPBASQKOEMM-KBPBESRZSA-N	324.402	0.100	0	40	DCAB	
O=C(C1=NO[C@@H]2CN(C(=O)c3cc[nH]c3)C[C@H]12)N1CCCC1	1565550840	GOYWEWSHPFUPBA-NWDGAFQWSA-N	302.334	0.464	0	40	DCAB	
Cc1cc(C)n(-c2cc(N3CC[C@@](F)(C(N)=O)C3)ncn2)n1	1888853697	QZVVJJQEJHODQH-AWEZNQCLSA-N	304.329	0.683	0	40	DCAB	
O=C1NC(=O)[C@@]2(CCN(c3ncnc4cc(F)ccc34)C2)N1	1888866883	PVIZYGGNZNWSJX-AWEZNQCLSA-N	301.281	0.557	0	40	DCAB	
Cc1cc(S(N)(=O)=O)cc(NC(=O)[C@@H]2CSCN2)c1C	37017631	HMSULSGDDYWSLQ-NSHDSACASA-N	315.420	0.552	0	40	DCAB	
C[C@H](Cn1ccnc1)NC(=O)c1cnc2n(c1=O)CCS2	42513218	LRECDCRETRJSPR-SECBINFHSA-N	305.363	0.364	0	40	DCAB	
CCC[C@@H](C)NC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C	24928375	XVSXUIMJSHMLJG-SECBINFHSA-N	304.350	0.551	0	40	DCAB	
CC(=O)N1CCN(CC(=O)NC(=O)NCc2ccccc2)CC1	35529680	XXGXJXFRJLRKIC-UHFFFAOYSA-N	318.377	0.177	0	40	DCAB	
CN(C(=O)CN1C(=O)NC2(CCOCC2)C1=O)c1ccccc1	57947325	WXYMBIZLAFXZDL-UHFFFAOYSA-N	317.345	0.750	0	40	DCAB	
O=C1C[C@H](C(=O)NC[C@@H]2CCS(=O)(=O)C2)c2ccccc2N1	44723176	RTTSAQRDKGFSDF-JQWIXIFHSA-N	322.386	0.663	0	40	DCAB	
O=C1C[C@@H](C(=O)O)c2c(n(C3CCCCC3)c(=O)[nH]c2=O)N1	100435015	BHBDBRROUIYVEF-MRVPVSSYSA-N	307.306	0.552	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)NCCc2ccccc2)n(C)c1	44890676	NQUYXSFRRSEALC-UHFFFAOYSA-N	321.402	0.906	0	40	DCAB	
NC(=O)NC(=O)CSc1ccc(C(=O)N2CCCC2)cn1	12773039	KDPHCFCHWMWQAU-UHFFFAOYSA-N	308.363	0.605	0	40	DCAB	
CC(C)c1n[nH]c([C@@H]2CN(C(=O)Cn3cncn3)CCO2)n1	78888911	TXJQYTVXMLDLTI-JTQLQIEISA-N	305.342	0.120	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)N(C)CC(=O)NCC(C)C	14094430	UZBYYYPGCCDGSV-UHFFFAOYSA-N	303.384	0.684	0	40	DCAB	
CC1CCC2(CC1)NC(=O)N(NC(=O)C1=COCCO1)C2=O	14202034	ORGZPKVMYKVVHC-UHFFFAOYSA-N	309.322	0.407	0	40	DCAB	
C[C@@H]1CCCN(Cc2c(C(=O)O)nnn2-c2nonc2N)C1	5484081	OUSXDWQQFWQIHN-SSDOTTSWSA-N	307.314	0.163	0	40	DCAB	
COc1cccc(N2CCN(C(=O)CN3CCCC3=O)CC2)c1	8140987	KNQFHUXFJCXLLY-UHFFFAOYSA-N	317.389	0.966	0	40	DCAB	
C[C@H](C(=O)N1CCCC1)N1CCC[C@H](NS(C)(=O)=O)C1	69442733	HDQCIPSKGDISKP-NEPJUHHUSA-N	303.428	0.011	0	40	DCAB	
CCn1cc(CN2CCCN(C(=O)Cn3cccn3)CC2)cn1	69652053	MJAXTWINSKAKCY-UHFFFAOYSA-N	316.409	0.834	0	40	DCAB	
Cc1cccc(NC[C@@H]2CCN(CC(=O)N3CCOCC3)C2)n1	97200851	XEJKHJKLSVJHCT-HNNXBMFYSA-N	318.421	0.983	0	40	DCAB	
O=c1[nH]nc(CCNc2ccc3nnc(-c4ccccc4)n3n2)[nH]1	79017220	NYXQFXCBWWDECN-UHFFFAOYSA-N	322.332	0.857	0	40	DCAB	
C[C@H]1CN(C(=O)N[C@H]2CCCN(c3cnn(C)c3)C2)CCO1	74614091	RFCDUXKQPNNRRZ-STQMWFEESA-N	307.398	0.819	0	40	DCAB	
Cc1oc2ncn(C)c(=O)c2c1C(=O)N1C[C@H](C)[C@H](N(C)C)C1	89534326	LMAVWQJLOLKSMA-GXSJLCMTSA-N	318.377	0.857	0	40	DCAB	
COC(=O)[C@@H]1C[C@H](O)[C@H](N2CC[C@@H](Cc3cnn(C)c3)C2)C1	89755582	XKCCSQWBVUGRCU-MHEUCROKSA-N	307.394	0.597	0	40	DCAB	
COc1ccccc1[C@H]1CN(S(=O)(=O)N(C)C)CCN1C	36132235	TXTPDSPWUVBEMA-CYBMUJFWSA-N	313.423	0.790	0	40	DCAB	
CN(C)c1cnnc(N2CCN(C(=O)c3cccnc3)CC2)c1	224310714	HJOYLABRXMUPRA-UHFFFAOYSA-N	312.377	0.900	0	40	DCAB	
CS(=O)(=O)N1CC[C@]2(C[C@H](OCc3ccncc3)CO2)C1	96209459	ITSPVCBTKCJFIZ-KBPBESRZSA-N	312.391	0.791	0	40	DCAB	
Cc1cc(N)cc([C@H]2CN(C(=O)c3cnn(C)c3)CCO2)n1	257217415	CYVKSUBGBSUJOG-CQSZACIVSA-N	301.350	0.919	0	40	DCAB	
OCCN(CCO)C[C@@H](O)COCC[C@@H]1C[C@H]2CC[C@H]1C2	252505062	IZBYPEFUOYFAOY-CAOSSQGBSA-N	301.427	0.477	0	40	DCAB	
O=C1N[C@H]2CS(=O)(=O)C[C@H]2N1c1nc2ccccc2s1	575423947	HJUVLIHFXLSVBY-DTWKUNHWSA-N	309.372	0.992	0	40	DCAB	
CCS(=O)(=O)N1CCOC[C@@](O)(COc2ccccc2)C1	585277938	ZAQNXFUSKFVQAC-CQSZACIVSA-N	315.391	0.478	0	40	DCAB	
O=C(Cc1ccc2ccccc2c1)NC[C@@H]1COC[C@@H](O)[C@H]1O	585285657	PYAZEANIJOGDHU-NUJGCVRESA-N	315.369	0.867	0	40	DCAB	
CCCN1CCO[C@@]2(COCCN(C(=O)C3CC(O)C3)C2)C1	585101547	ODXCHZJSJZRRKP-XUJLQICISA-N	312.410	0.097	0	40	DCAB	
CNC(=O)C[C@@]1(COC)CCCN1C(=O)Cc1cc(C)no1	585275931	BCMHBXQKYDOJQP-OAHLLOKOSA-N	309.366	0.669	0	40	DCAB	
O=S(=O)(CCc1ccccc1)N1CC(Cn2cncn2)C1	828388393	BEDNTVNNOUBZOH-UHFFFAOYSA-N	306.391	0.782	0	40	DCAB	
CC(C)(O)C(C)(C)OB(O)c1ccc(N2CCNCC2)cc1	169994450	FKYVYNOSEPPNLN-UHFFFAOYSA-N	306.215	0.350	0	40	DCAB	
Cc1ccc(CC(=O)N2CC[C@@]3(COCC(=O)N(C)C3)C2)cn1	2037985623	PXCGZWAMVHVMRK-KRWDZBQOSA-N	317.389	0.640	0	40	DCAB	
COCCNC(=O)[C@]12C[C@H]1CCN2C(=O)c1ccnc(F)c1	2056224892	DMKZEBZMFJKFNL-ABAIWWIYSA-N	307.325	0.588	0	40	DCAB	
CCc1ccc(C(=O)N2C[C@H]3CCN(S(C)(=O)=O)[C@H]3C2)cn1	1565544705	QVFDAQGMAQDKTM-OCCSQVGLSA-N	323.418	0.750	0	40	DCAB	
CS(=O)(=O)N1CCO[C@@H]2CN(C(=O)c3ccccc3)C[C@@H]21	1565541984	QUVXEBDLPOJFSF-QWHCGFSZSA-N	310.375	0.171	0	40	DCAB	
CCOc1ccc(-n2ncc(C(=O)N3CCOCC3)c2C)nn1	40487986	MVGZBFSGISGVNP-UHFFFAOYSA-N	317.349	0.842	0	40	DCAB	
Cn1ncc(C(=O)NCCCN2CCOCC2)c1-n1cccc1	40512815	REDGQNCEILYXJY-UHFFFAOYSA-N	317.393	0.663	0	40	DCAB	
CCN1C(=O)[C@@H](NC(=O)C(=O)NCCCOC)c2ccccc21	101496711	APSGWQOIPBNIHB-ZDUSSCGKSA-N	319.361	0.363	0	40	DCAB	
O=S(=O)(NC1CC1)[C@H]1CCN(Cc2cnc3cnccn23)C1	92071280	WMRZPFHNYZPXRY-ZDUSSCGKSA-N	321.406	0.385	0	40	DCAB	
CN1C(=O)C[C@H](N(C)Cc2nc3ccccc3c(=O)[nH]2)C1=O	102175556	ZCTPTXGJSQKFKF-NSHDSACASA-N	300.318	0.112	0	40	DCAB	
CC1CCN(C(=O)c2ccc3c(=O)n(C)c(=O)n(C)c3n2)CC1	32796434	XYEWDZPHKFBNDQ-UHFFFAOYSA-N	316.361	0.504	0	40	DCAB	
CC[C@@H](CO)NC(=O)C(=O)NCCc1ccc(OC)c(OC)c1	6596483	HTKNYXAMIAURHS-LBPRGKRZSA-N	324.377	0.250	0	40	DCAB	
Cc1noc([C@H]2CCCN(CC(=O)N3CCO[C@H](C)C3)C2)n1	54676416	DRDBOMQNAOBIOU-YPMHNXCESA-N	308.382	0.805	0	40	DCAB	
COC(=O)[C@@H](CC(C)C)NC(=O)c1cccc(-n2cnnn2)c1	24724961	MFGWCFKFCISGMA-CYBMUJFWSA-N	317.349	0.980	0	40	DCAB	
COc1cc(/C=c2\sc3ncnn3c2=O)ccc1OC(C)=O	12579541	HTYUBHAYUSEDMF-SDQBBNPISA-N	317.326	0.633	0	40	DCAB	
C[C@@H](C(=O)NCc1cccnc1N1CCOCC1)n1cccn1	45076405	WSIUXRXDLVEVRX-ZDUSSCGKSA-N	315.377	0.992	0	40	DCAB	
CN(CC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O)c1ccccc1	58452129	YVALZROBOULZAS-UHFFFAOYSA-N	314.345	0.773	0	40	DCAB	
Cc1nc(C(=O)Nc2ccc(C(N)=O)cc2)nn1-c1nnc[nH]1	12792881	ZCZPDHBYDYHDSQ-UHFFFAOYSA-N	312.293	0.045	0	40	DCAB	
O=C(Cn1ccc(=O)[nH]c1=O)NCCc1c[nH]c2ccccc12	12914535	LYZZYQNFWJFTRO-UHFFFAOYSA-N	312.329	0.377	0	40	DCAB	
COc1ccc(S(=O)(=O)NCCN(C)C)cc1NC(C)=O	5156585	IAJINBXTHSFRIJ-UHFFFAOYSA-N	315.395	0.494	0	40	DCAB	
Cc1nc2n(n1)CCC[C@@H]2NS(=O)(=O)CC[C@@H]1CCCO1	97015064	NUTCQMFINAKTIG-RYUDHWBXSA-N	314.411	0.910	0	40	DCAB	
O=C(N[C@H]1CS(=O)(=O)C[C@H]1N1CCCCC1)c1ccco1	69776568	DXGKAFQVLBSPIB-NWDGAFQWSA-N	312.391	0.661	0	40	DCAB	
NC(=O)Cn1cc(NC(=O)N(C[C@@H]2CCOC2)C2CC2)cn1	65437100	XYLKJLQDUSXPKE-JTQLQIEISA-N	307.354	0.401	0	40	DCAB	
CC(=O)N(Cc1noc(C)n1)[C@@H]1CCN(C[C@@H]2CCCO2)C1	84281154	WMTVPLRXZDWKPT-KGLIPLIRSA-N	308.382	0.980	0	40	DCAB	
Cc1cc(C(=O)N2CCC[C@H](NC(=O)[C@@H]3CCCNC3)C2)on1	96482505	COEDLTOUKDDPNF-OLZOCXBDSA-N	320.393	0.703	0	40	DCAB	
Cc1nnc(CN2CCCN(C(=O)c3ccncc3)CC2)n1C	71811830	LWIHGOSXDBWSHT-UHFFFAOYSA-N	314.393	0.867	0	40	DCAB	
Cc1c(C(=O)Nc2nnn[nH]2)nnn1-c1ccccc1Cl	71803287	ZKXCHLKEDWSWLR-UHFFFAOYSA-N	304.701	0.995	0	40	DCAB	
CCCCS(=O)(=O)NCCNc1ccc(-n2cccn2)nn1	19924189	RKDKXUNMVRGNTC-UHFFFAOYSA-N	324.410	0.794	0	40	DCAB	
Cc1noc2ncc(C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)cc12	89568238	GYZFPNJXROTIOT-SNVBAGLBSA-N	309.347	0.790	0	40	DCAB	
CC(=O)NCCNC(=O)CN1CCC[C@@H]1c1c(C)nn(C)c1C	75132288	VVFSFWXYMPXNNL-CQSZACIVSA-N	321.425	0.426	0	40	DCAB	
CC(C)n1ncc(S(N)(=O)=O)c1I	408717864	YHGOVKKJDYMSFW-UHFFFAOYSA-N	315.136	0.716	0	40	DCAB	
COC(=O)CNC(=O)CCCn1c(O)nc2ccccc2c1=O	524734197	GYJFCSXPROWZTF-UHFFFAOYSA-N	319.317	0.172	0	40	DCAB	
COC(=O)CCNC(=O)c1c(-n2cnnn2)sc2c1CCC2	524734591	SRBGOOZPBPBSQH-UHFFFAOYSA-N	321.362	0.505	0	40	DCAB	
CCCNc1ncc(CN[C@H](Cc2c[nH]cn2)C(=O)O)cn1	218760853	IPPDCPKZCZYQLA-GFCCVEGCSA-N	304.354	0.807	0	40	DCAB	
COCC(=O)NC[C@@H](NC(=O)COC)[C@@H](C)c1ccccc1	564472915	QLMCMWGYMFOIPC-GXTWGEPZSA-N	308.378	0.684	0	40	DCAB	
O=C(c1ccccc1)N1CCN(CCN2CCNCC2)CC1	566246212	MXCMBBWOEIQTHX-UHFFFAOYSA-N	302.422	0.350	0	40	DCAB	
Cc1noc(C[C@@H]2C[C@H]3CN(C(=O)c4ccnn4C)C[C@H]3O2)n1	96218968	BFALWJBCSGSVDT-GMXVVIOVSA-N	317.349	0.584	0	40	DCAB	
CCC(=O)N1CC[C@]2(CCC[C@@H](CNS(C)(=O)=O)O2)C1	96207114	RXMIIPKXAQROIJ-WCQYABFASA-N	304.412	0.486	0	40	DCAB	
CCOCC(=O)N1CCCn2nnc(Cn3cccc3)c2C1	96259521	JMDDWKVFSDRIFF-UHFFFAOYSA-N	303.366	0.897	0	40	DCAB	
COCCN1CC[C@]2(COCCN(C(=O)c3ccccn3)C2)C1	96202004	ASRLQSWDKDPGLH-KRWDZBQOSA-N	319.405	0.893	0	40	DCAB	
COCC(=O)N1C[C@H]2CN(Cc3csc(C)n3)C(=O)[C@H]2C1	96245225	PRPRDHXUIWIMQR-JQWIXIFHSA-N	309.391	0.515	0	40	DCAB	
Cc1nc(CC(=O)N2CCO[C@@H](c3nccnc3N)C2)cs1	257201933	AJRKEBDGPPBTRL-LLVKDONJSA-N	319.390	0.966	0	40	DCAB	
Cn1c(O)ncc(C(=O)N[C@]2(C)CCCC[C@H]2C(=O)O)c1=O	262880225	XQZKSHTVOJMLDO-LKFCYVNXSA-N	309.322	0.249	0	40	DCAB	
COC(=O)[C@H]1c2ccsc2CCN1C(=O)[C@@H]1CC(=O)N(C)C1	90608635	DWRPOCQSRLDXIZ-NOZJJQNGSA-N	322.386	0.825	0	40	DCAB	
CC(=O)OC12C3[C@H]4[C@H]1C1[C@@H]2[C@H]3C4(Br)C12OCCO2	101026841	XZCCOLJFEOMFTM-GBGBNHMKSA-N	313.147	0.930	0	40	DCAB	
CCS(=O)(=O)NCCCNS(=O)(=O)[C@@H](C)CC(C)C	69670125	JMJZKPMVFLLUAG-NSHDSACASA-N	314.473	0.670	0	40	DCAB	
C[C@@]1([C@H]2CCCN(CCc3ccccn3)C2)NC(=O)NC1=O	72300752	JXUAMWMGEBPSCP-LRDDRELGSA-N	302.378	0.934	0	40	DCAB	
CC/C=C(\C)C(=O)N1CSC[C@H]1C(=O)NCC(=O)OC	97299723	FLNQEBALFLZMGG-CYNRKNSPSA-N	300.380	0.533	0	40	DCAB	
Cc1cc2nc([C@H](C)NC(=O)Cn3cccn3)cc(O)n2n1	19129736	PHGWZONOBQTSHG-JTQLQIEISA-N	300.322	0.817	0	40	DCAB	
COc1nccnc1O[C@H]1CCN(C(=O)N2CCN(C)CC2)C1	225390000	YLMWIEQTODYORL-LBPRGKRZSA-N	321.381	0.306	0	40	DCAB	
Cc1cc(C)n(CCNC(=O)c2cc3c(nn2)CCOC3)n1	1889098149	CDZVNJIKSCZUAT-UHFFFAOYSA-N	301.350	0.793	0	40	DCAB	
COc1nn(C)cc1C(=O)NCC1(N2CCOCC2)CCC1	1776009485	PKXJGCJAIUQBTM-UHFFFAOYSA-N	308.382	0.413	0	40	DCAB	
CN1CCCC[C@@]2(CN(C(=O)c3ccncc3)CCO2)C1=O	2037983923	LANSSRUKBPHPNU-MRXNPFEDSA-N	303.362	0.935	0	40	DCAB	
O=C(NC[C@@H](c1ccsc1)N1CCOCC1)C(=O)NC1CC1	22766649	CHSMRTTYRWSUQM-ZDUSSCGKSA-N	323.418	0.516	0	40	DCAB	
NC(=O)[C@H]1[C@@H]2[C@H]3CO[C@@H](O3)C(=O)[C@H]2[C@@H]2c3ccccc3C=CN12	100748680	JEDXXQPSAZQCEE-OHGMRDKBSA-N	312.325	0.438	0	40	DCAB	biogenic
CN1C(=O)[C@H](NC(=O)C(=O)NCc2ccccn2)c2ccccc21	101446203	XNLYFFBZUFWIPW-CQSZACIVSA-N	324.340	0.532	0	40	DCAB	
O=C(CN1CCO[C@@H]2CCCC[C@@H]21)N[C@@H]1CCCCNC1=O	51996823	VUOSXWINTURMRF-HZSPNIEDSA-N	309.410	0.415	0	40	DCAB	
COCCNC(=O)N1CCN(Cc2cn3ccccc3n2)CC1	53506352	GXDKKWCTGADZSA-UHFFFAOYSA-N	317.393	0.808	0	40	DCAB	
Cc1cnn(C[C@@H]2CN(C[C@@H](O)Cn3cccn3)CCO2)c1	106667336	FRVHUYVQAPHQCR-CABCVRRESA-N	305.382	0.150	0	40	DCAB	
COc1cccc2c1N(CC(=O)N1CCNC(=O)C1)CCC2	26338784	VDWISVIXRJWELL-UHFFFAOYSA-N	303.362	0.406	0	40	DCAB	
Cn1ncc2c(=O)n(Cc3nnnn3-c3ccccc3)cnc21	26665581	PQLPOZKWCFZDND-UHFFFAOYSA-N	308.305	0.154	0	40	DCAB	
CN1CCN(C(=O)CC2CCN(c3ncccn3)CC2)CC1	66860362	ISBOCNYNKDYLLC-UHFFFAOYSA-N	303.410	0.857	0	40	DCAB	
Cc1cc(CN2CCN(C(=O)C3=NN(C)C(=O)CC3)CC2)on1	44890414	DVQWRMAQPWWGQF-UHFFFAOYSA-N	319.365	0.235	0	40	DCAB	
COCCCNC(=O)C1=NN(c2ccc(F)cc2)[C@H](C(N)=O)C1	29107934	FFUIVIBBXPQEAQ-ZDUSSCGKSA-N	322.340	0.398	0	40	DCAB	
O=C(COC(=O)c1ccccn1)NC(=O)NCc1ccco1	3507532	MQWDVLYXNCPCTP-UHFFFAOYSA-N	303.274	0.857	0	40	DCAB	
COC(=O)/C=c1/s/c(=C\C(=O)Nc2cccc(C)c2)[nH]c1=O	4477738	FXJOTAKPOHWYID-NVGJIZNYSA-N	318.354	0.118	0	40	DCAB	
COc1cccc([C@H](CNC(=O)C2=NNC(=O)CC2)N(C)C)c1	65608062	ZDGAJCIJEWTUEJ-AWEZNQCLSA-N	318.377	0.680	0	40	DCAB	
CSc1nnc(CN(C)C[C@@H](O)CN2CCOCC2)s1	83246006	JNFRHZSKCLTXOP-SNVBAGLBSA-N	318.468	0.385	0	40	DCAB	
O=c1cc(Cn2cc(C(F)(F)F)cc(Cl)c2=O)[nH]c(=O)[nH]1	6560090	YVPKHFQVNQIXPE-UHFFFAOYSA-N	321.642	0.945	0	40	DCAB	
O=C(NCCCn1ccnc1)N1CC[C@@](O)(C(F)(F)F)C1	81468698	HQMOWQKRJJKHRC-NSHDSACASA-N	306.288	0.982	0	40	DCAB	
CCOC[C@H](O)CN1CCN(C(=O)[C@H]2C[C@@H]2c2ccco2)CC1	71881899	IOZDNWHMYFULSW-ILXRZTDVSA-N	322.405	0.925	0	40	DCAB	
Cc1nc(CN2CCN(CCCN3CCCC3=O)CC2)no1	95959655	CXOKDGYDTZYYOR-UHFFFAOYSA-N	307.398	0.508	0	40	DCAB	
Nc1c(C(=O)N[C@H]2C=CS(=O)(=O)C2)sc2ncccc12	88859885	QJUFDDUIKHQLNZ-ZETCQYMHSA-N	309.372	0.919	0	40	DCAB	
Cn1ccnc1CNC(=O)[C@@H]1CN(c2ccncc2)CCO1	72366508	IRZXFFROEQJNNM-ZDUSSCGKSA-N	301.350	0.337	0	40	DCAB	
CNc1cc([C@@H]2CN(C(=O)c3nccn3C)CCO2)nc(C)n1	72387821	KYRSDUSULFHIPU-LBPRGKRZSA-N	316.365	0.774	0	40	DCAB	
CS(=O)(=O)NCCNC(=O)NCCCN1CCCCCC1	47945002	BVPIEIDNHYJUDH-UHFFFAOYSA-N	320.459	0.101	0	40	DCAB	
COC(=O)c1cn(C2CCN(Cc3cnn(C)c3C)CC2)nn1	97376372	ISXVMSPLWNLUAE-UHFFFAOYSA-N	318.381	0.944	0	40	DCAB	
CN(C)CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1ccc[nH]1	96186216	JLRONZDSXJBAHQ-ZIAGYGMSSA-N	304.394	0.782	0	40	DCAB	
O=C(C1CCOCC1)N1C[C@H]2CN(c3ncccn3)C[C@@H]2C1	96054032	GOMPRWREZDARTB-KBPBESRZSA-N	302.378	0.798	0	40	DCAB	
CCCN1CCCN(S(=O)(=O)c2cnn(C)c2C)CC1=O	331697324	YQEDIXKITOQDGI-UHFFFAOYSA-N	314.411	0.362	0	40	DCAB	
NC(=O)N1CC[C@@H]2O[C@H](COCC(=O)N3CCCC3)CC[C@@H]21	96186106	VKSLQAWTIHSKMF-AVGNSLFASA-N	311.382	0.326	0	40	DCAB	
O=C([C@@H]1CN(C2CCOCC2)Cc2ccnn21)N1CCOCC1	247863296	NMZPGACVJNXPBB-HNNXBMFYSA-N	320.393	0.278	0	40	DCAB	
COc1ccccc1CCC(=O)N1CCN(C)[C@H](C(N)=O)C1	257253596	JZNCNTHKSOOKRG-ZDUSSCGKSA-N	305.378	0.256	0	40	DCAB	
CNc1cncc([C@@H]2CCCN2C(=O)CCn2cnnn2)n1	257262192	LKMRDOVDBSUZCC-NSHDSACASA-N	302.342	0.259	0	40	DCAB	
CCN(Cc1ccncc1)C[C@@]1(O)CCCN(C(=O)CN)CC1	257341118	ZIWSVAOYNODJNZ-QGZVFWFLSA-N	320.437	0.606	0	40	DCAB	
O=C(c1ccc2[nH]cnc2c1)N1C[C@@H](O)[C@H](N2CCCC2)C1	257204993	AXDXEGJMCUFBJW-HUUCEWRRSA-N	300.362	0.844	0	40	DCAB	
Cc1nccc(C(=O)N(C)[C@@H]2CC[C@@H](N3CCCC3)[C@@H]2O)n1	257331011	XQZUINZHFUMAGT-RBSFLKMASA-N	304.394	0.845	0	40	DCAB	
O=C(CCN1CCOCC1)N1CCC[C@@H](c2ccncn2)C1	257224211	FATGOAOZLKTLRC-CQSZACIVSA-N	304.394	0.905	0	40	DCAB	
COCCNC(=O)[C@@H]1CN(C(=O)CC(C)C)Cc2cncn21	585095883	RXHKVLJBLBMOPX-ZDUSSCGKSA-N	308.382	0.575	0	40	DCAB	
CC(C)CN(C(=O)/C=C/c1ccncc1)[C@@H]1COC[C@@H](O)[C@H]1O	585286582	MHMHIHWAYDCGMA-DDGGKIRWSA-N	320.389	0.700	0	40	DCAB	
COC(=O)CCCN(C)S(=O)(=O)c1ccc(C(N)=O)cc1	51768897	WAGHDDXUBUDHDV-UHFFFAOYSA-N	314.363	0.359	0	40	DCAB	
O=C1CC[C@H](NC(=O)c2ccc(Br)cc2)C(=O)N1	89751647	LPCQTAJHFUWPDE-VIFPVBQESA-N	311.135	0.984	0	40	DCAB	
Cc1ccc(C(=O)O)cc1S(=O)(=O)N1CCC[C@H]1C(=O)O	13027878	DXTKNOFRGUCOQN-JTQLQIEISA-N	313.331	0.931	0	40	DCAB	
CC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1	3442521	ASZVQHGUIWKXTJ-UHFFFAOYSA-N	310.375	0.742	0	40	DCAB	
COC1CCN(S(=O)(=O)c2ccc(O)c(C(=O)O)c2)CC1	13454922	VDPBEMIPTCYQQW-UHFFFAOYSA-N	315.347	0.890	0	40	DCAB	
CN(C)[C@@H]1CCN(C(=O)[C@@H]2[C@H]3COC[C@H]32)[C@H]1Cc1cnn(C)c1	1565549581	ZZHKRCNHKOOAKG-LEOABGAYSA-N	318.421	0.386	0	40	DCAB	
O=C([C@H]1CN(Cc2cncs2)CCO1)N1CCSCC1	2086847972	JHDNNOBRFFLFMH-GFCCVEGCSA-N	313.448	0.919	0	40	DCAB	
CN([C@H]1CCCN(CC(=O)NC2CC2)C1)S(=O)(=O)C1CC1	2086867287	FNYADIHVBFSAHG-LBPRGKRZSA-N	315.439	0.153	0	40	DCAB	
CS(=O)(=O)N1CCC(NC(=O)NCc2ccoc2)CC1	40553496	IWWAAIDFLQSVLL-UHFFFAOYSA-N	301.368	0.503	0	40	DCAB	
CCOc1ccc(N([C@@H](C)C(=O)NC)S(C)(=O)=O)cc1	80457	LZMFLKYNIKVZHH-JTQLQIEISA-N	300.380	0.986	0	40	DCAB	
CCC[C@@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O	11867193	MQPDOBWHEPPDPH-GFCCVEGCSA-N	318.333	0.551	0	40	DCAB	
Cc1cnc(C(=O)N2CCCC[C@@H]2CNS(C)(=O)=O)cn1	24689645	VRTXCFIOSFDIRZ-LLVKDONJSA-N	312.395	0.329	0	40	DCAB	
COC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1sc(C)nc1C	25028205	JGHLXLLEPDHFRD-SECBINFHSA-N	311.363	0.264	0	40	DCAB	
CC(C)N1CCN(C(=O)Cn2nnc3ccccc3c2=O)CC1	25137125	QYRKWHUDLDCCHI-UHFFFAOYSA-N	315.377	0.344	0	40	DCAB	
NC(=O)[C@H]1CC(C(=O)Nc2ncn[nH]2)=NN1c1ccc(F)cc1	26258253	BMMFRTZAUUYOTQ-SNVBAGLBSA-N	317.284	0.003	0	40	DCAB	
CCNC(=O)NC(=O)CN1C(=O)N[C@@](C)(c2ccsc2)C1=O	58293181	HLVXYRQVYWLXRZ-ZDUSSCGKSA-N	324.362	0.361	0	40	DCAB	
CNC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)OC[C@@H]2C)cc1	28058243	BXWODIQGKAEIJW-WDEREUQCSA-N	312.391	0.844	0	40	DCAB	
Cc1cc(CN2CCN(C(=O)[C@@H](C)S(C)(=O)=O)CC2)on1	48342071	BSAIHDUNPDNPKF-LLVKDONJSA-N	315.395	0.060	0	40	DCAB	
CCOC(=O)N1CCN([C@H](C)c2nc(N)nc(N(C)C)n2)CC1	12811324	VMKRWANLSXGHCE-SNVBAGLBSA-N	323.401	0.355	0	40	DCAB	
CCS(=O)(=O)CCNC(=O)Nc1ccc(-n2cnnn2)cc1	69563453	WDUPZSRCGGMMJM-UHFFFAOYSA-N	324.366	0.219	0	40	DCAB	
CCc1noc([C@@H](C)N2CCC(NS(C)(=O)=O)CC2)n1	69538947	CQYJHWLQNHGNHX-SECBINFHSA-N	302.400	0.707	0	40	DCAB	
CCOC(=O)c1cnn(CCN2CCC[C@@H]2C(=O)N(C)C)c1N	69701387	KHZBWLURTWUDAL-GFCCVEGCSA-N	323.397	0.195	0	40	DCAB	
CCN1CCC[C@@H]1CNC(=O)C(=O)Nc1n[nH]c2ncccc12	49550330	YQLUOSBHXBVXBQ-SNVBAGLBSA-N	316.365	0.497	0	40	DCAB	
CCOC(=O)CN(Cc1nc2c(cnn2C)c(=O)[nH]1)C(C)C	65449485	XNFGITCARRDCDW-UHFFFAOYSA-N	307.354	0.430	0	40	DCAB	
CC(C)CCO[C@H](C)C(=O)N1CCC2(CC1)NC(=O)NC2=O	65466906	PIDYCGXKIYPCEH-LLVKDONJSA-N	311.382	0.638	0	40	DCAB	
OCCN1CCN(C[C@@H](O)COCc2ccccc2F)CC1	19360120	PVCYEHFLYKIVMI-OAHLLOKOSA-N	312.385	0.313	0	40	DCAB	
COc1cccc(CN2C(=S)N[C@@H]3CS(=O)(=O)C[C@H]32)c1	9303298	UNZRSVYPDIXITB-VXGBXAGGSA-N	312.416	0.551	0	40	DCAB	
CCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccccc1	19796866	TYLVHRDICXITQK-STQMWFEESA-N	317.432	0.626	0	40	DCAB	
CCN1CCN(C(=O)C(=O)Nc2ccc(C(C)=O)cc2)CC1	78648374	UPAGVLWGVGHUNE-UHFFFAOYSA-N	303.362	0.992	0	40	DCAB	
CC(=O)N(Cc1noc(C)n1)[C@H]1CCN(CCC(=O)N(C)C)C1	84281165	KGVVBQMNSPPDQG-ZDUSSCGKSA-N	323.397	0.279	0	40	DCAB	
CC(=O)c1cccc(OC[C@@H](O)CN2CCC[C@@H]2C(N)=O)c1	72319287	HLMHICIBRRDPTF-DZGCQCFKSA-N	306.362	0.579	0	40	DCAB	
CNc1snc(C)c1C(=O)N1CCC2(CC1)NC(=O)NC2=O	97600747	QQMYKVHMKYWYLE-UHFFFAOYSA-N	323.378	0.307	0	40	DCAB	
O=C(CO)N1CCN(S(=O)(=O)CC2CCCCC2)CC1	95461830	NHENDEQNZQYKCV-UHFFFAOYSA-N	304.412	0.033	0	40	DCAB	
CCc1n[nH]c([C@H]2CN(C(=O)Cc3cccnc3)CCO2)n1	89289763	PMCVXTSJQSYTBC-GFCCVEGCSA-N	301.350	0.905	0	40	DCAB	
Cc1ccc(/C=C/C(=O)NC[C@H](Cc2cnn(C)c2)C(N)=O)o1	89652365	TVUVRYCIRJZSFZ-GFUIURDCSA-N	316.361	0.795	0	40	DCAB	
Cn1nc(NC(=O)c2ccc(=O)n(C)n2)cc1C(F)(F)F	1548453516	HEIAGANGZTWQDT-UHFFFAOYSA-N	301.228	0.785	0	40	DCAB	
C[C@@H](C(=O)NCCc1nc(-c2cccs2)no1)n1cnnn1	524732951	FNJHTRDKZWAISX-QMMMGPOBSA-N	319.350	0.705	0	40	DCAB	
CCn1ncc(CNC(=O)Nc2ccnn2C[C@@H]2CCOC2)n1	529064649	AOOHBAPKKZXPNA-NSHDSACASA-N	319.369	0.853	0	40	DCAB	
CCN1CCN(CC(=O)O[C@@H]2CCC[C@H](OC)C2)C(=O)C1=O	78442303	FUSAQYBSUVPNIX-NWDGAFQWSA-N	312.366	0.178	0	40	DCAB	
O=C(N=c1[nH]c2ccccc2[nH]1)c1ccc(N2CCOCC2)nn1	75172710	MWDKCLKJYXYNFS-UHFFFAOYSA-N	324.344	0.864	0	40	DCAB	
CC(C)C(=O)N1C[C@H]2C[C@@H](O)CN2C2(C1)CN(C(=O)C(C)C)C2	514289285	KVKAVNLXAHBLLT-ZIAGYGMSSA-N	323.437	0.157	0	40	DCAB	biogenic,in-vitro
COCCN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)c1c(C)noc1C	96245774	ATFDSEVSHXSICG-RYUDHWBXSA-N	307.350	0.753	0	40	DCAB	
Cn1cc(N2C(=O)C[C@@H]3[C@@H]2CCN3C(=O)C2CCOCC2)cn1	96055758	ZMBKPDCYFVFEJV-UONOGXRCSA-N	318.377	0.553	0	40	DCAB	
CN(C)C(=O)N1CC[C@@]2(C1)CN(c1cccnc1)C(=O)CN2C	96050340	IDGRGBLYHSBHBU-MRXNPFEDSA-N	317.393	0.486	0	40	DCAB	
CCS(=O)(=O)N1Cc2ccnn2C[C@H](c2nc(C)no2)C1	96188874	VSFRAFUBBFJROC-SNVBAGLBSA-N	311.367	0.524	0	40	DCAB	
CC(=O)NCc1cnc([C@H]2CCN(C(=O)Cn3ccnc3)C2)[nH]1	257234539	GUADUEDJKCAERB-LBPRGKRZSA-N	316.365	0.258	0	40	DCAB	
Cn1cccc1C(=O)N[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O	257257153	KOGUTWSYKBYXNZ-UMVBOHGHSA-N	307.394	0.369	0	40	DCAB	
CC(=O)N[C@H]1CCN(C(=O)c2cc(C(C)(C)C)n[nH]2)CC[C@@H]1O	257256555	KLZCOFFEGQDFIQ-AAEUAGOBSA-N	322.409	0.809	0	40	DCAB	
COc1ccc2c(c1)C[C@@H](C(=O)NC[C@@](C)(O)C(=O)O)CO2	262447719	VMDARNKKRUDXMB-MEBBXXQBSA-N	309.318	0.198	0	40	DCAB	
Cc1cc(NC(=O)CN2CCN(C[C@H](O)C3CC3)CC2)no1	85436847	MGIUGWLBZMJWEX-ZDUSSCGKSA-N	308.382	0.310	0	40	DCAB	
Cn1nc2c(cc1=O)C[C@@H](NC(=O)c1cc(C3CC3)[nH]n1)CC2	585149273	DUWONYSJHYAISV-NSHDSACASA-N	313.361	0.668	0	40	DCAB	
CCN1CCO[C@H](CNC[C@H](O)COc2ccc(F)cc2)C1	69706120	QYQIKTMZMVCDBE-GOEBONIOSA-N	312.385	0.876	0	40	DCAB	
CO[C@H]1O[C@@H]2COc3ccccc3O[C@@H]2[C@@H](NC#N)[C@H]1OC	5181776	UVUYLHDTRJMIOD-QMIVOQANSA-N	306.318	0.652	0	40	DCAB	
COc1ccccc1C[C@H](NC(C)=O)C(=O)N1CCNCC1	13997801	XMXKPIOAWGLBMC-AWEZNQCLSA-N	305.378	0.174	0	40	DCAB	
CNc1cc(CN(C)C(=O)CN(C)C)nc([C@H]2CCCNC2)n1	19709552	JWNMANATCLAZOV-LBPRGKRZSA-N	320.441	0.505	0	40	DCAB	
C[C@H](NC(N)=O)C(=O)OCC(=O)Nc1ccc2c(c1)CCC2	6508451	IYIHODJVDWDJSR-VIFPVBQESA-N	305.334	0.714	0	40	DCAB	
COc1ccc(OC)c([C@@H](O)CNC(=O)c2cnccn2)c1	31338966	JMWNTPIHNJBYRA-ZDUSSCGKSA-N	303.318	0.957	0	40	DCAB	
COCC(=O)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1	1776008095	YKPSGJVZKFNMGA-UHFFFAOYSA-N	317.267	0.922	0	40	DCAB	
CN(C)C(=O)NC1CC2(CCN(C(=O)c3ncn(C)n3)CC2)C1	1565544168	VKNXZXDKYAERDH-UHFFFAOYSA-N	320.397	0.471	0	40	DCAB	
CCN1CCN(C(=O)NC[C@H](CCSC)OC)C(=O)C1=O	1775968872	YAXAESVTAQESEI-JTQLQIEISA-N	317.411	0.155	0	40	DCAB	
Cn1nc(C(=O)NCc2cc(-c3ccco3)on2)ccc1=O	38754520	WTBCIVHKBLVDMW-UHFFFAOYSA-N	300.274	0.958	0	40	DCAB	
NC(=O)CCCNC(=O)c1cn(-c2ccc(Cl)cc2)nn1	40523706	CCLQMVDDGKEJFK-UHFFFAOYSA-N	307.741	0.916	0	40	DCAB	
O=C1NCCCC[C@@H]1N[C@@H]1CC(=O)N(c2ccccc2)C1=O	101339368	QRLYMGHWKKAQIU-QWHCGFSZSA-N	301.346	0.577	0	40	DCAB	
CN1CCN(c2c(NCC3(N(C)C)CCCC3)c(=O)c2=O)CC1	101684272	LXRPHFLZVNNNPV-UHFFFAOYSA-N	320.437	0.321	0	40	DCAB	
COc1ccccc1-n1cnnc1SCC(=O)NC(N)=O	2626845	GIOAWAIFRNRSPC-UHFFFAOYSA-N	307.335	0.563	0	40	DCAB	
COc1cccc(CCNC(=O)CCN2C(=O)CCC2=O)c1	1564514	IJEWVPUZHMGVPZ-UHFFFAOYSA-N	304.346	0.893	0	40	DCAB	
COCCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(OC)cc1	6259989	KXXGUZKSKVMTDJ-JTQLQIEISA-N	316.379	0.125	0	40	DCAB	
Cc1cc(C)n2nc(CC(=O)N3C[C@@H](C)O[C@H](C)C3)nc2n1	46894679	ZIXOTNFUCTZTDK-VXGBXAGGSA-N	303.366	0.919	0	40	DCAB	
Cc1cc(CN(C)C(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)no1	25138441	OHGRIRFKIWGODY-UHFFFAOYSA-N	314.301	0.785	0	40	DCAB	
O=C(N[C@@H]1CCN(C2CC2)C1)C1CCN(C(=O)C2CC2)CC1	58160896	YQOJRBMWQKNUQN-CQSZACIVSA-N	305.422	0.988	0	40	DCAB	
Cc1cc(NC(=O)N2CCC(NS(C)(=O)=O)CC2)no1	12791804	HYRPSWKNHOZEDP-UHFFFAOYSA-N	302.356	0.529	0	40	DCAB	
CONC(=O)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(C)C	12999504	ZBIVIFCXEPOPCF-LLVKDONJSA-N	311.363	0.427	0	40	DCAB	
CN1CCN(C(=O)CCCn2nnc(-c3ccccc3)n2)CC1	69443027	AEBWUNSZOIGOPB-UHFFFAOYSA-N	314.393	0.894	0	40	DCAB	
CN(C)C(=O)CNc1ccccc1C(=O)N1CCC[C@H](O)C1	63941636	ZIVKQJOOEZVZMA-LBPRGKRZSA-N	305.378	0.784	0	40	DCAB	
O=C1CN(C(=O)COC(=O)C2=COCCO2)c2ccccc2N1	4195287	UCMPZZYMCSWTKC-UHFFFAOYSA-N	318.285	0.403	0	40	DCAB	
CN(C)S(=O)(=O)NCCCNC(=O)c1cccc(F)c1	69740067	AMTBQLQCHAWAAZ-UHFFFAOYSA-N	303.359	0.342	0	40	DCAB	
CS(=O)(=O)NCC(=O)N1CCC[C@H]1c1noc(C2CC2)n1	72299510	PAJVVLCIBTZUSD-VIFPVBQESA-N	314.367	0.160	0	40	DCAB	
O=C1N(CN2CCOCC2)c2ccccc2C12OCCCO2	19892800	SEOWIAKVMMOMRB-UHFFFAOYSA-N	304.346	0.913	0	40	DCAB	
CCOc1ccc(NC(=O)CC(=O)N2CC[C@H](O)[C@@H](O)C2)cc1	72138905	KRFZEHLJNBPYBJ-KBPBESRZSA-N	322.361	0.368	0	40	DCAB	
O=C(CCCn1cncn1)N1CCN([C@H]2CCC[C@H]2O)CC1	84618658	AXVGLTPNHJIJKU-UONOGXRCSA-N	307.398	0.116	0	40	DCAB	
COC(=O)c1cccc(S(=O)(=O)N[C@H](C)c2nc[nH]n2)c1C	95454408	SQURZIBLFDBKHR-SECBINFHSA-N	324.362	0.939	0	40	DCAB	
NC(=O)[C@@H]1CCCN([C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)C1	22728484	YYJYBDALELZVOA-ZWNOBZJWSA-N	319.336	0.655	0	40	DCAB	
CC[C@H](C(=O)Nc1ccn([C@H]2CCNC2)n1)N1CCCC1=O	548018863	IZPXTCYYIICWFY-NWDGAFQWSA-N	305.382	0.757	0	40	DCAB	
O=C(NCc1nnnn1CC1CC1)N1CCOC[C@H]1C1CC1	548435828	IATRTRZLKVGDMZ-LBPRGKRZSA-N	306.370	0.404	0	40	DCAB	
NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1cc(-c2ccccc2)ns1	529779428	NNLVRNAKIIXAGZ-PWSUYJOCSA-N	317.370	0.871	0	40	DCAB	
Cn1ccc(C(=O)N2CCC[C@H]2c2[nH]ncc2S(C)(=O)=O)n1	72388638	KIXSQYOUMMEZCQ-JTQLQIEISA-N	323.378	0.524	0	40	DCAB	
CCOC(=O)OCCN(C(=O)OCC)[C@@H]1CCS(=O)(=O)C1	217356220	GWCHCKNEBMEXDH-SNVBAGLBSA-N	323.367	0.805	0	40	DCAB	
COCCNC(=O)C[C@H](NS(C)(=O)=O)c1ccc(F)cc1	225944993	GDLWFUUJXFTNSN-LBPRGKRZSA-N	318.370	0.569	0	40	DCAB	
O=C1CC[C@H](C(=O)N2CCC(Oc3cnsn3)CC2)CN1	618257595	YUQMEFIMYUJPBE-VIFPVBQESA-N	310.379	0.434	0	40	DCAB	
CS(=O)(=O)N1CCO[C@@]2(CCCN(c3ccccn3)C2)C1	96226385	FWQUUTAIZBAJHB-CQSZACIVSA-N	311.407	0.712	0	40	DCAB	
Cn1cc(CN2CC[C@H]3OCC[C@@H](C(=O)NC4CC4)[C@H]3C2)cn1	96043471	YWQITGQFPGOVQH-BZUAXINKSA-N	318.421	0.926	0	40	DCAB	
Cn1ccnc1CN1C[C@H](N2CCCC2=O)[C@@H]2OCCC[C@@H]21	96185786	IUEJVMWSTXQHAQ-HEHGZKQESA-N	304.394	0.774	0	40	DCAB	
C[C@@H](CNC(=O)[C@H]1COCCN1CC1CCC1)c1nncn1C	332916195	XZYLHAAWLFCSAG-GXTWGEPZSA-N	321.425	0.536	0	40	DCAB	
O=C(c1ccccn1)N1CCOC[C@@H](Cc2cc(O)ncn2)C1	257328272	XEYHTCFLXNQEHI-LBPRGKRZSA-N	314.345	0.909	0	40	DCAB	
CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)C1=Cc2ccccc2OC1	257304753	SNALPCDDVYZXEP-KGLIPLIRSA-N	315.373	0.255	0	40	DCAB	
COCc1cccc(C(=O)N2CC[C@H]3OCC(=O)N(C)[C@H]3C2)c1	257338694	YYODYHUHAHHCPC-LSDHHAIUSA-N	318.373	0.905	0	40	DCAB	
Cc1nnc(NC[C@H]2CCCC[C@H]2NS(C)(=O)=O)s1	578460530	QKEIYQIMTPRBSF-NXEZZACHSA-N	304.441	1.366	0	40	DCAB	
CCOc1ccc(CCC(=O)N[C@@H]2COC[C@@H](O)[C@H]2O)cc1	585286376	XAWPXMYUZSRIEG-FMKPAKJESA-N	309.362	0.255	0	40	DCAB	
[O-][N+]1=C2CCc3nonc3[C@H]2[C@@H]2CCC[C@]21N1CCOCC1	19325831	VUVWTFLFMZIMLX-VZJVUDMVSA-N	304.350	0.893	0	40	DCAB	
CN(C)CCNCc1cc2cc3c(cc2[nH]c1=O)OCCO3	19823991	OCSBYTIBEGXAFY-UHFFFAOYSA-N	303.362	0.951	0	40	DCAB	
CC(=O)NCCC(=O)OCc1cc(=O)n2c(C)csc2n1	4339389	ZCZGHLBKNPWZRX-UHFFFAOYSA-N	309.347	0.634	0	40	DCAB	
CCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(C)s1	6679808	WMLRUVQUFBBBQK-UHFFFAOYSA-N	318.420	0.827	0	40	DCAB	
O=C(NCCCN1CCOCC1)[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)O	6731378	AJKNOOFLFCMNDP-ZOBORPQBSA-N	310.394	0.572	0	40	DCAB	
CC(C)OC(=O)[C@H]1[C@@H]2C=C[C@]3(CN(C[C@@H]4CCCO4)C(=O)[C@H]13)O2	100634655	ODFODHMLWHLQBT-GGOFEBJYSA-N	321.373	0.899	0	40	DCAB	
N=C1NN(c2ccccc2)C(=O)/C1=C/NC(=S)C(N)=S	8665240	CCSKAFJUVYEJOH-SOFGYWHQSA-N	305.388	0.602	0	40	DCAB	
CC(C)c1cc(C(=O)N2CCC[C@@H](NS(C)(=O)=O)C2)n[nH]1	52823213	QCYFLTSTNIGZRN-SNVBAGLBSA-N	314.411	0.687	0	40	DCAB	
CNC(=O)CNC(=O)[C@H]1CCN(c2ccc(C)c(C)c2)C1=O	53120678	SXBNNZXZPLLLFP-CYBMUJFWSA-N	303.362	0.519	0	40	DCAB	
CC(=O)NCCNC(=O)N(C)Cc1ccc2c(c1)OCCO2	53527298	CCYMDHYHHASZHJ-UHFFFAOYSA-N	307.350	0.735	0	40	DCAB	
CC(C)[C@H](CNC(=O)[C@H](C)n1cncn1)N1CCN(C)CC1	42582866	AEAHNJNIXDMMPG-KBPBESRZSA-N	308.430	0.227	0	40	DCAB	
O=C(NCc1ccco1)C1=NO[C@@]2(CCN([C@H]3CCOC3)C2)C1	107231882	UILZKAKRYUMPQN-LRDDRELGSA-N	319.361	0.906	0	40	DCAB	
CC[C@H]1CN(CC(=O)NCc2ccccn2)CCN1C[C@H](C)O	106929227	YJUXBNNVRDQYIJ-HOCLYGCPSA-N	320.437	0.475	0	40	DCAB	
O=C(CNc1cc(F)ccc1F)N[C@H]1CCS(=O)(=O)C1	25894559	NCJDHSOJBYPKSS-VIFPVBQESA-N	304.318	0.680	0	40	DCAB	
CS(=O)(=O)NC[C@H]1CCCN(C(=O)CC(F)(F)F)C1	61985789	ROBWKQDPLRQXEX-MRVPVSSYSA-N	302.318	0.727	0	40	DCAB	
O=C1NC(=O)[C@H]([C@@H]2CCCN(C(=O)[C@@H]3C[C@@H]3c3ccco3)C2)N1	108483446	SLLOCYNFMWZMAW-XZUYRWCXSA-N	317.345	0.830	0	40	DCAB	
CCCc1n[nH]c([C@@H]2CN(C(=O)CCn3ccnc3)CCO2)n1	76046224	MAYZLMBHRTWKLS-LBPRGKRZSA-N	318.381	0.944	0	40	DCAB	
Cc1cc(NC(=O)Cn2nnn(-c3cccs3)c2=O)no1	10812971	KXVXMYRHCIDLKM-UHFFFAOYSA-N	306.307	0.426	0	40	DCAB	
O=C(C[C@H]1NC(=O)c2ccccc2NC1=O)NC[C@H]1CCCO1	36594813	LAYFBHVJECGSIG-ZWNOBZJWSA-N	317.345	0.422	0	40	DCAB	
C[C@H]1CCCN(Cc2c(C(=O)O)nnn2-c2nonc2N)C1	5484086	OUSXDWQQFWQIHN-ZETCQYMHSA-N	307.314	0.163	0	40	DCAB	
CN(CC(=O)NC[C@H]1COc2ccccc2O1)C(C)(C)CO	72290417	BYJNIBKZVBMSJF-LBPRGKRZSA-N	308.378	0.645	0	40	DCAB	
CN(CCO)CC(=O)NCC1(N2CCOCC2)CCCCC1	70924587	ASPFWRYPIUNMEN-UHFFFAOYSA-N	313.442	0.062	0	40	DCAB	
C[C@@H](NC(=O)CN(C)[C@@H]1CCS(=O)(=O)C1)c1ccccc1	7735598	XIEASSRDCIKGFP-TZMCWYRMSA-N	310.419	0.983	0	40	DCAB	
CCOC[C@H](O)CN1CCN(C(=O)c2ccc(CC)o2)CC1	71881996	CZRXJKCXIBHXNK-CYBMUJFWSA-N	310.394	0.997	0	40	DCAB	
CCCn1nnnc1CN1CCO[C@@H](CNc2cccnn2)C1	78893814	SRTVZPWRFXXRAM-LBPRGKRZSA-N	318.385	0.186	0	40	DCAB	
NC(=O)c1cc([C@H]2CCCN(CCOC[C@@H]3CCCO3)C2)n[nH]1	95402700	HLGPNFAEHWZUSW-STQMWFEESA-N	322.409	0.884	0	40	DCAB	
CC(C)n1nnnc1CN1CCC([C@H](O)c2nccn2C)CC1	95442024	CHPHDKXTXBFEAB-AWEZNQCLSA-N	319.413	0.933	0	40	DCAB	
COCCNC(=O)/C(C#N)=C/c1cc2c(cc1[N+](=O)[O-])OCO2	32799106	KVYOYOPMQHMQJN-ONNFQVAWSA-N	319.273	0.993	0	40	DCAB	
COCCn1cc(C(=O)N[C@@H]2CCC(=O)N[C@H]2C2CC2)c(C)n1	556467127	HBLDNCYISIODTH-HIFRSBDPSA-N	320.393	0.625	0	40	DCAB	
COc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)nn1	62022526	MSYUFUKHLKRLDY-UHFFFAOYSA-N	316.317	0.676	0	40	DCAB	
CN1CCC2(CC1)OC[C@H](C(=O)O)N2C(=O)c1cccnc1	71980062	SHMPFHZELPPQFV-GFCCVEGCSA-N	305.334	0.429	0	40	DCAB	
CC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)Nc1ccc(S(N)(=O)=O)cc1	71286322	FXVRDISCJQZWOV-NXEZZACHSA-N	312.347	0.629	0	40	DCAB	
COc1cc(C)c(NC(=O)C(C)(C)CNS(C)(=O)=O)cn1	225959391	RVJGGUIFFJGBKI-UHFFFAOYSA-N	315.395	0.913	0	40	DCAB	
CC(C)c1nnc(NC(=O)N[C@H]2CCS(=O)(=O)C2)s1	43696537	MVAWFSLSJCNYFY-ZETCQYMHSA-N	304.397	0.970	0	40	DCAB	
C[C@](O)(CNC(=O)C(=O)NCC(F)(F)F)c1cccs1	75155960	HEMYZOYOCSDCJS-JTQLQIEISA-N	310.297	0.750	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1cnc2c(F)cccc2c1O	49544430	INACSLSKNQXOKH-QMMMGPOBSA-N	324.333	0.996	0	40	DCAB	
C[C@H](CCc1cccn1C)NC(=O)NC[C@H]1CN(C)CCN1C	96440122	WYNPVGHFEOUGQP-ZBFHGGJFSA-N	321.469	0.891	0	40	DCAB	
O[C@@H](COc1ccc(-n2cccn2)cc1)CN1CCOCC1	96484807	WKCWMOMFEADLRA-OAHLLOKOSA-N	303.362	0.944	0	40	DCAB	
O=C(Nc1cccc(F)c1)[C@H]1CCC2(CN(C(=O)CCO)C2)O1	96078065	BKZVQIKDCJBNAV-CYBMUJFWSA-N	322.336	0.907	0	40	DCAB	
O=C(C[C@H]1CO[C@@H]2CN(c3ncccn3)C[C@@H]21)N1CCCO1	96216006	AGSZVMQLIJLYGH-YNEHKIRRSA-N	304.350	0.482	0	40	DCAB	
CC(=O)N1CCN(Cc2cccnc2)C[C@H](C(=O)N(C)C)C1	257324274	WNYDMHCTNREUTB-HNNXBMFYSA-N	304.394	0.450	0	40	DCAB	
Cc1nccn1[C@@H]1CCC[C@@H](NC(=O)c2ncccn2)[C@H]1O	257310034	UDLALRQMIXJSIK-JHJVBQTASA-N	301.350	0.866	0	40	DCAB	
CC(=O)NCc1cnc(C)nc1[C@H]1CCCN1S(C)(=O)=O	257333359	YBGGTGKLGDHSPM-GFCCVEGCSA-N	312.395	0.518	0	40	DCAB	
c1cc(CN2CCN3CCCC[C@H]3C2)nc(N2CCOCC2)n1	253588844	VUBDWJHMLFXSDK-INIZCTEOSA-N	317.437	0.983	0	40	DCAB	
CNc1nccnc1[C@H]1CN(C2CCN(C(C)=O)CC2)CCO1	257305381	SPTBXUKOCUXKLT-CQSZACIVSA-N	319.409	0.903	0	40	DCAB	
CNC(=O)[C@@H]1CN(Cc2ccc(OC)cc2)CCN(C(C)=O)C1	257265432	LYQBJPRZNONGFY-OAHLLOKOSA-N	319.405	0.722	0	40	DCAB	
CN1CCO[C@@](C)(C(=O)N2CCC(c3ccncn3)CC2)C1	257277811	NZMXYSOMCPGXST-MRXNPFEDSA-N	304.394	0.903	0	40	DCAB	
CC(=O)NC[C@]1(O)CN(Cc2ccc3ccccc3c2)C[C@H]1O	257238842	HMSZXLOBIZLKRT-MSOLQXFVSA-N	314.385	0.884	0	40	DCAB	
CSCC(=O)N1Cc2ccnn2[C@@H](CN2CCCC2=O)C1	585095368	ROGHANAKJYUXGL-LBPRGKRZSA-N	308.407	0.752	0	40	DCAB	
CCN1CCO[C@@H](CNC[C@H](O)COc2ccc(F)cc2)C1	69706122	QYQIKTMZMVCDBE-HOCLYGCPSA-N	312.385	0.876	0	40	DCAB	
Cc1nsc(C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)n1	96098490	SUJSRJZHWOBZCA-JTQLQIEISA-N	310.379	0.310	0	40	DCAB	
C[C@H](O)CN1CCN(C(=O)C[C@H]2C(=O)Nc3ccccc32)CC1	100915641	KLYSZPIUXVRPKJ-GXTWGEPZSA-N	317.389	0.637	0	40	DCAB	
CCc1ccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1	5055879	IZFDWISUEUGMTP-UHFFFAOYSA-N	323.374	0.447	0	40	DCAB	
COc1ccc(C(=O)NCCCO)cc1S(=O)(=O)N(C)C	16163206	VJKCBYHMEIYJNG-UHFFFAOYSA-N	316.379	0.058	0	40	DCAB	
CC1(C)CC(C(=O)N2CCN(C(=O)CCn3cnnn3)CC2)C1	1011080610	DWGQDCKTUZSAJF-UHFFFAOYSA-N	320.397	0.170	0	40	DCAB	
OC1(CN2CCN(c3ccc(-n4cccn4)nn3)CC2)CCC1	2087122778	IAMLPFRDWHLTHJ-UHFFFAOYSA-N	314.393	0.699	0	40	DCAB	
COc1ccc(NC(=O)C[C@@H]2SC(NC(=N)N)=NC2=O)cc1	20028237	VROQIUICLWUCGU-VIFPVBQESA-N	321.362	0.505	0	40	DCAB	
CC/C(NCCO)=C1/C(=O)NC(=O)N(c2ccc(C)cc2)C1=O	20289921	XXJRYQHXGZXUBM-OUKQBFOZSA-N	317.345	0.824	0	40	DCAB	
Cn1ncc(C(=O)O)c1C(=O)N1CCN(c2ccccn2)CC1	20614757	NVXPFQIDCVTFCG-UHFFFAOYSA-N	315.333	0.476	0	40	DCAB	
CCN1CCN(C(=O)Cc2n[nH]c(=O)c3ccccc23)CC1	20622425	ABYHUVSNEGTDJJ-UHFFFAOYSA-N	300.362	0.630	0	40	DCAB	
Cc1cc(NC(=O)N2CC(=O)NC(=O)C23CCCCC3)n(C)n1	69844888	ANNJUOPXQAXTEL-UHFFFAOYSA-N	319.365	0.922	0	40	DCAB	
COC(=O)CNC(=O)CN(C)CCCOc1ccc(F)cc1	32928764	URSBOGCHQSIGRR-UHFFFAOYSA-N	312.341	0.816	0	40	DCAB	
COCC[C@H](NC(=O)c1csc(-c2ccccn2)n1)C(N)=O	97034109	BJQOJEOWIVYNCL-VIFPVBQESA-N	320.374	0.825	0	40	DCAB	
COc1cccc(N2CCn3c2nc2c3c(=O)[nH]c(=O)n2C)c1	12647722	KYVKORMAMKUTSB-UHFFFAOYSA-N	313.317	0.584	0	40	DCAB	
CC(C)N1C[C@@H](NC(=O)NC[C@H](C)Cn2cccn2)CC1=O	72293215	QRGLDEYEGVXLIJ-STQMWFEESA-N	307.398	0.828	0	40	DCAB	
O=C(c1cccc(-n2cnnn2)c1)N1CCC2(CC1)OCCO2	24995863	WITYJFNOBFDNBR-UHFFFAOYSA-N	315.333	0.641	0	40	DCAB	
C[C@@H]1CN(C(=O)c2ccccc2CN2C(=O)CNC2=O)CCO1	58429167	XDAYNSSYDMXSKF-LLVKDONJSA-N	317.345	0.599	0	40	DCAB	
Cc1cc(C)n(C[C@H](C)CNC(=O)CN(C)S(C)(=O)=O)n1	48410077	IJNLPROCQJVPFC-SNVBAGLBSA-N	316.427	0.144	0	40	DCAB	
Cc1nn(CC(C)C)c(C)c1NC(=O)C(=O)NCCN(C)C	49545025	RNZNQDNLDXGDIV-UHFFFAOYSA-N	309.414	0.772	0	40	DCAB	
O=C(COc1ccccc1P(=O)(O)O)NCc1ccco1	13626365	FYCFTISCHVKXNS-UHFFFAOYSA-N	311.230	0.778	0	40	DCAB	
CCCn1c(=O)[nH]c(=O)c2c1nc(C(F)(F)F)n2CCOC	6509846	YYLPGCDCVQTOAG-UHFFFAOYSA-N	320.271	0.962	0	40	DCAB	
Cc1cc(C)cc(NC(=O)CSc2nncc(=O)n2N)c1	27546205	XZYHQCOLJMHZMN-UHFFFAOYSA-N	305.363	0.700	0	40	DCAB	
COC(=O)C1=NN[C@]2(C)C(=O)N(c3ccccc3F)C(=O)[C@H]12	4844460	WFVRFFIRAMABOE-XPTSAGLGSA-N	305.265	0.206	0	40	DCAB	
O=S1(=O)CC[C@@H](NS(=O)(=O)c2ccc3c(c2)CCC3)C1	7308509	MMUAYDNBVGQKGK-GFCCVEGCSA-N	315.416	0.641	0	40	DCAB	
CS(=O)(=O)c1nccn1Cc1nnnn1-c1ccccc1	81272469	MXGKYZKCIUELSY-UHFFFAOYSA-N	304.335	0.311	0	40	DCAB	
C[C@H](O)CN1CCN(CC(=O)N(C)Cc2cccc(F)c2)CC1	69656478	NKFGAIMAYWYSMZ-AWEZNQCLSA-N	323.412	0.783	0	40	DCAB	
COC(=O)c1ccc(N2CCN(Cc3cccnc3)CC2)nn1	69774977	ONZOLTUWQXGXIW-UHFFFAOYSA-N	313.361	0.980	0	40	DCAB	
COc1ncccc1NC(=O)C(=O)NCc1ccccc1CO	69776039	RVMTWTCORKEMNP-UHFFFAOYSA-N	315.329	0.837	0	40	DCAB	
Cc1nnc(CNC(=O)CCn2nnc3ccccc3c2=O)o1	38679964	OFYFWTZJCUDBRQ-UHFFFAOYSA-N	314.305	0.189	0	40	DCAB	
O=C(O)[C@H]1COCCN1S(=O)(=O)c1ccccc1Cl	88376900	ORVVLJADQGFEBH-SECBINFHSA-N	305.739	0.814	0	40	DCAB	
CN1CCN(C[C@H](O)CN(C)C(=O)Nc2ccccc2F)CC1	78871521	CJZSYTSABKEZQT-CYBMUJFWSA-N	324.400	0.898	0	40	DCAB	
COc1nccnc1O[C@@H]1CCN(C(=O)Cn2cccn2)C1	225808221	XEQFYKBPAMAMGW-LLVKDONJSA-N	303.322	0.362	0	40	DCAB	
CCn1cc(N2Cc3nc(N4CCOCC4)ncc3C2=O)cn1	46087973	KEYFBOZVVDLYIA-UHFFFAOYSA-N	314.349	0.690	0	40	DCAB	
COC1(CNS(=O)(=O)c2cnn(C)c2)Cc2ccccc2C1	225721719	HPVJFYLUFHYMPV-UHFFFAOYSA-N	321.402	0.882	0	40	DCAB	
CCOc1cccc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)c1	96870208	BSYRCVWKNWJWKP-UHFFFAOYSA-N	311.319	0.263	0	40	DCAB	
Cc1ccc(CN[C@@H]2CO[C@H](CNC(=O)NC(C)C)[C@H]2O)cc1	96111600	IAZCPULTWSXSJM-OAGGEKHMSA-N	321.421	0.921	0	40	DCAB	biogenic,in-vitro
CN(C)C[C@H]1CO[C@@]2(COCCN(C(=O)N3CCCC3)C2)C1	96051971	XGHDQXHFQOZUQA-HOCLYGCPSA-N	311.426	0.871	0	40	DCAB	
CNC(=O)CCc1cc([C@@H]2CCCN(C(=O)CN)C2)nc(C)n1	257207049	BGDRFDYCXUHBJV-GFCCVEGCSA-N	319.409	0.128	0	40	DCAB	
Cc1cc(C[C@H]2COCCN(C(=O)c3ccnn3C)C2)ncn1	257237466	HGPFGEZZRBIIRY-CYBMUJFWSA-N	315.377	0.850	0	40	DCAB	
Cc1c[nH]c([C@H]2COCCN2C(=O)Cn2nc(C)ccc2=O)n1	257285096	PFQIKFJQPXFMLD-GFCCVEGCSA-N	317.349	0.183	0	40	DCAB	
Cc1ncc(C(=O)N[C@@H]2CC[C@@H](N3CCCC3)[C@@H]2O)c(C)n1	257259358	KXYMUWHJQVQCTB-RBSFLKMASA-N	304.394	0.811	0	40	DCAB	
COc1nc(CNC(=O)COc2ccc(F)cc2)nc(OC)n1	575603162	AQOWSLTXMQETSL-UHFFFAOYSA-N	322.296	0.723	0	40	DCAB	
CNC(=O)NC(=O)COc1ccc(/C=C/C(=O)OC)cc1OC	12734570	GWOMCNQVEMHONF-FNORWQNLSA-N	322.317	0.716	0	40	DCAB	
O=S(=O)(N[C@@H]1CCCN(C[C@H]2CCCOC2)C1)C1CC1	1889116293	TXQQKUMPELUFBC-CHWSQXEVSA-N	302.440	0.959	0	40	DCAB	
CC(=O)NCCCNC(=O)c1ccc(N2CCOCC2)nc1	31243724	VWVLDORZDPAFEO-UHFFFAOYSA-N	306.366	0.174	0	40	DCAB	
NS(=O)(=O)c1ccc(N2CCSCC2)c(C(=O)O)c1	36893427	ZGDRYAFOWXTFHN-UHFFFAOYSA-N	302.377	0.585	0	40	DCAB	
Cc1cc(N2CCC(N3CCC[C@H]3CO)CC2)n2ncnc2n1	1776001729	IMMLYCZOZXZVLJ-AWEZNQCLSA-N	316.409	0.858	0	40	DCAB	
COc1cc(N2CCN(C(=O)c3cnccn3)CC2=O)ccn1	1776007730	BWEJFYMUHWQJIO-UHFFFAOYSA-N	313.317	0.369	0	40	DCAB	
COC(=O)c1ccc(S(=O)(=O)N2CCn3nccc3C2)cc1	238878295	OPPAZFDTRXRKBC-UHFFFAOYSA-N	321.358	0.874	0	40	DCAB	
COc1cccc(-n2nnc3c(SCC(N)=O)ncnc32)c1	4273973	NCNWEDPLOZKHRP-UHFFFAOYSA-N	316.346	0.797	0	40	DCAB	
Cc1nc([C@H]2CC[C@@H](O)[C@H](NC(=O)C3CCOCC3)C2)n(C)n1	2332241683	VKVAJKVHIMTBJO-BFHYXJOUSA-N	322.409	0.663	0	40	DCAB	
Cc1cc(C)n2ncc(C(=O)N3CCC(C(N)=O)CC3)c2n1	40498421	XHBHNNIYLFDWAE-UHFFFAOYSA-N	301.350	0.684	0	40	DCAB	
COc1ccc2c(ccn2CC(=O)N2CC[C@H](C(N)=O)C2)c1	41129265	MLSSYCBIBUYPMC-LBPRGKRZSA-N	301.346	0.984	0	40	DCAB	
CNS(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1	7881209	CHGBBEGEIVMRDR-UHFFFAOYSA-N	314.363	0.076	0	40	DCAB	
COC(=O)CN1CCCN(C(=O)Nc2c(C)n[nH]c2C)CC1	97013822	QLOIGCRREXSEJN-UHFFFAOYSA-N	309.370	0.739	0	40	DCAB	
Cn1nnc(NC(=S)NC(=O)c2ccc3c(c2)OCCO3)n1	8053732	MORODMKCDYAUPL-UHFFFAOYSA-N	320.334	0.108	0	40	DCAB	
CC(=O)N1CCN(C(=O)[C@H](C)OC(=O)c2cnc(C)cn2)CC1	22741869	KFMLGCSDDSBPGO-NSHDSACASA-N	320.349	0.021	0	40	DCAB	
CC[C@H](O)CN1CCN(C(=O)COc2ccccc2OC)CC1	69951555	LTYWNHWAWQEWJQ-AWEZNQCLSA-N	322.405	0.989	0	40	DCAB	
COc1cc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)nc(OC)n1	102992164	DRMDYCQRKOJDGU-LDDIKCJXSA-N	301.302	0.805	0	40	DCAB	
CC(=O)N1CCN([C@H]2CN(Cc3cnc(C)cn3)C[C@@H]2C)CC1	107058349	SBGNEVQJFNBQJB-GUYCJALGSA-N	317.437	0.769	0	40	DCAB	
Cn1c(=O)c2c(ncn2Cc2noc3c2CCCC3)n(C)c1=O	108659869	FUVWLFOHACCQCY-UHFFFAOYSA-N	315.333	0.349	0	40	DCAB	
CC(=O)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1	23134486	YFKFXFKLVVKGOJ-UHFFFAOYSA-N	304.329	0.466	0	40	DCAB	
Cc1cnc(CN2CCO[C@@H](CNc3cccnn3)C2)cn1	84258462	QXEXOGWTGUNWCP-AWEZNQCLSA-N	300.366	0.888	0	40	DCAB	
O=C1CN(C(=O)CN2CCC[C@H]2Cc2ccc(F)cc2)CCN1	65520348	AFSXFHDSPPEKLS-HNNXBMFYSA-N	319.380	0.791	0	40	DCAB	
Cc1cccc(NC(=O)CN(C)[C@H](C)C(=O)N2CCOCC2)n1	65605268	KLSRRDNCLMVVLQ-CYBMUJFWSA-N	320.393	0.508	0	40	DCAB	
CS(=O)(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O	20557824	NQBRKHHSCUAJBE-NSHDSACASA-N	315.347	0.801	0	40	DCAB	
CCNC(=O)CNC(=O)C(=O)Nc1cc(F)ccc1OCC	67492472	IWVFYONRPKWGQT-UHFFFAOYSA-N	311.313	0.415	0	40	DCAB	
CCn1ccnc1CN1CCN(C[C@H](O)Cn2cccn2)CC1	69418151	HQCIXKJPPRABTL-HNNXBMFYSA-N	318.425	0.278	0	40	DCAB	
O=C(O)[C@@H]1CN(S(=O)(=O)c2cccc3c2OCC3)CCO1	520562668	VMEDZEWLSDXCKJ-JTQLQIEISA-N	313.331	0.096	0	40	DCAB	
CCOC(=O)c1cnc(N[C@H](CO)CN2CCOCC2)nc1C	521398674	YGLSAWQCYMGDLE-LBPRGKRZSA-N	324.381	0.067	0	40	DCAB	
CS(=O)(=O)c1cn[nH]c1[C@@H]1CCCN(C(=O)c2cnco2)C1	72386337	RRLBDYHHYNNDDG-SECBINFHSA-N	324.362	0.821	0	40	DCAB	
CS(=O)(=O)N1CCC(NC(=O)N2CCCCCC2)CC1	44967596	DBXHUZRSMOMFGT-UHFFFAOYSA-N	303.428	0.996	0	40	DCAB	
O=C(NCCCO)[C@H]1CCC(=O)N1Cc1ccc2c(c1)OCO2	223355388	AAWXTFIUFFXJNW-GFCCVEGCSA-N	320.345	0.405	0	40	DCAB	
COCCCNS(=O)(=O)c1nnc(NC(=O)C(C)C)s1	225091466	RPVYSMXGLYMYSV-UHFFFAOYSA-N	322.412	0.447	0	40	DCAB	
O=C1N[C@@]2(O)C(=O)c3ccccc3[C@@]2(O)N1c1cccc(O)c1	226761169	SOSVHHARGGATPT-CVEARBPZSA-N	312.281	0.652	0	40	DCAB	
CN1CCN(C)C2(CCN(C(=O)CC(F)(F)F)CC2)C1=O	96230024	GQUWEYVDJSODTO-UHFFFAOYSA-N	307.316	0.704	0	40	DCAB	
CN(C)C(=O)CN1CCC[C@]2(CCN(c3ncc(F)cn3)C2)C1	96215325	YPDFSDWPZMDGGV-INIZCTEOSA-N	321.400	0.996	0	40	DCAB	
Cc1cnc([C@@H]2CCCN(C(=O)CNS(C)(=O)=O)C2)s1	257291794	QIPYRXYHLNSNHL-SNVBAGLBSA-N	317.436	0.707	0	40	DCAB	
CN(C)[C@@H]1CN(C(=O)Cn2ccc(C(F)(F)F)n2)C[C@H]1O	257248414	JDOXMMXLZFCGIP-RKDXNWHRSA-N	306.288	0.035	0	40	DCAB	
Cc1ccc(C(=O)NC[C@H]([C@@H]2CCOC2)N2CCOCC2)cn1	42394264	SNHPIGZEFRWENE-HZPDHXFCSA-N	319.405	0.857	0	40	DCAB	
CNc1nccnc1C[C@H]1CCCN(S(=O)(=O)N(C)C)C1	257208952	BOGMVMKKTXVGRR-LLVKDONJSA-N	313.427	0.579	0	40	DCAB	
Cc1ccc(CN2Cc3ccnn3[C@H](CNS(C)(=O)=O)C2)o1	585111866	HXQPEPIYZQTDKE-CYBMUJFWSA-N	324.406	0.891	0	40	DCAB	
O=C(NCCn1nc2c(cc1=O)CCC2)c1cncc(O)c1	585150557	QONSRDHJDCUDGL-UHFFFAOYSA-N	300.318	0.263	0	40	DCAB	
C[C@H]1C[C@@H]1C(=O)N1C[C@@H]2OC[C@H](CCOCC(=O)N(C)C)[C@@H]2C1	585094040	KSCKHDWOVPQQJG-YTFOTSKYSA-N	324.421	0.611	0	40	DCAB	
CNC(=O)C[C@@]1(COC)CCCN1C(=O)c1n[nH]c2c1CCC2	585278134	QUKAHRDLKXSEAS-MRXNPFEDSA-N	320.393	0.656	0	40	DCAB	
CS(=O)(=O)c1ccc([C@H](O)CNCCn2cccn2)cc1	49076316	FZTRPRKLKQPESY-CQSZACIVSA-N	309.391	0.610	0	40	DCAB	
CSc1ccccc1NS(=O)(=O)c1c[nH]c(=O)[nH]c1=O	5329161	DIGMKYOSDXATIU-UHFFFAOYSA-N	313.360	0.586	0	40	DCAB	
O=c1cccnn1CCNS(=O)(=O)CCc1ccccc1	11856396	QEUQPTOGDHELGW-UHFFFAOYSA-N	307.375	0.405	0	40	DCAB	
COCCNC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	13017444	UMQKYIWUAJDUGV-LLVKDONJSA-N	320.345	0.573	0	40	DCAB	
Cc1cc(S(N)(=O)=O)c(C)n1S(=O)(=O)c1ccccc1	13585837	PPPWZUHGXJOFMO-UHFFFAOYSA-N	314.388	0.989	0	40	DCAB	
COc1cc(CN[C@@H]2CCS(=O)(=O)C2)cc(OC)c1OC	19772580	BGWJFCJYYMKETM-LLVKDONJSA-N	315.391	0.989	0	40	DCAB	
O=C1NC(=O)C(N2CCN(Cc3ccccc3)CC2)=C1Cl	19912172	HGOVZTGQTJEDKN-UHFFFAOYSA-N	305.765	0.911	0	40	DCAB	
Cn1c(N2CCOCC2)nc2ncc3c(c2c1=O)CCCC3=O	19973990	NXQGFLUUXBWASB-UHFFFAOYSA-N	314.345	0.684	0	40	DCAB	
Cc1ncncc1C(=O)N1CC[C@@H]2OCC(=O)N(C)C[C@H]2C1	2037985008	UUTPRUZIHIQXFO-AAEUAGOBSA-N	304.350	0.104	0	40	DCAB	
COC(=O)C1=NN[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12	100050405	MPOQDJNXYFLADA-DTWKUNHWSA-N	307.693	0.330	0	40	DCAB	
O=C(NC1CCC1)C1=NO[C@@H]2CN(C(=O)c3cc[nH]c3)C[C@H]12	1565545082	DIYYNMZKLYKHGE-NWDGAFQWSA-N	302.334	0.510	0	40	DCAB	
COCCC(=O)N[C@@H]1CCc2onc(C(=O)NC(C)C)c2C1	2055745630	OZQWAZGEWUJKEU-SNVBAGLBSA-N	309.366	0.823	0	40	DCAB	
CCN(C(=O)CSc1nncs1)[C@H]1CCS(=O)(=O)C1	10416915	RPMDKZWJXNRYMA-QMMMGPOBSA-N	321.449	0.666	0	40	DCAB	
CC[C@@H](C)Nc1nc(OC)nc(Oc2ccc(=O)n(C)n2)n1	526975	RNEHRVYIBRNYIE-MRVPVSSYSA-N	306.326	0.977	0	40	DCAB	
CCNc1cc2c(nn1)CCN(C(=O)C1=NN(C)C(=O)CC1)C2	69879187	JEBRZJPBWUBIQU-UHFFFAOYSA-N	316.365	0.401	0	40	DCAB	
COC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSC(C)(C)N1C=O	1761407	NEFIMXLPXAXKDO-UWVGGRQHSA-N	300.380	0.460	0	40	DCAB	
O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)N1CCOCC1	4110611	HZMIKCURQSACFK-WVKUQDAKSA-N	304.346	0.042	0	40	DCAB	
O=C1[C@H]2[C@@H]3C[C@@H]([C@H](O)[C@H]3O)[C@@H]2C(=O)N1c1ccccc1Cl	4770921	HMMPSZDOEBFYEE-OUEHXVDOSA-N	307.733	0.817	0	40	DCAB	
Cn1nc(C(=O)N2CCCC2)cc1OCC(=O)N1CCCC1	57355332	JDFCHGIFUAXEPH-UHFFFAOYSA-N	306.366	0.657	0	40	DCAB	
Cc1cc(C)n(CCCNC(=O)[C@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)O)n1	101614474	GXSOIEZNSLSJSW-XUXIUFHCSA-N	321.377	0.884	0	40	DCAB	
Cc1cccc(-c2nnc(S)n2CC(=O)N[C@H](C)C(N)=O)c1	41842036	SHUIJLPMTOBQMM-SECBINFHSA-N	319.390	0.532	0	40	DCAB	
C[C@H]1CN(C(=O)c2ccc(S(C)(=O)=O)o2)C[C@H]1N(C)C	76051694	PGGLOANQJWUDPO-VHSXEESVSA-N	300.380	0.705	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)N[C@@H]1CCN2CCCC[C@@H]12	42871322	LIFJZSOGDWJKGI-UTUOFQBUSA-N	301.412	0.100	0	40	DCAB	
COc1ccc(NC(=O)[C@H]2CCCCN2S(C)(=O)=O)cn1	24604669	PNNNFMSZVSCKOK-LLVKDONJSA-N	313.379	0.843	0	40	DCAB	
COC(=O)[C@H]1C2[C@@H]3[C@H]4C([C@@H]1C(=O)OC)[C@@H]1C4C3(C(=O)OC)[C@H]21	104281498	PCKYFRAOTBBMKI-VDCPHYJFSA-N	306.314	0.106	0	40	DCAB	
CCCCN(C)S(=O)(=O)NCCN1C[C@@H](C)O[C@H](C)C1	58314751	JCPBSDXWJACFMH-CHWSQXEVSA-N	307.460	0.662	0	40	DCAB	
COC(=O)C1=C2C(=O)NCCN2C(=O)N[C@@H]1c1ccccc1F	58420676	KOLASRDFCWZHJC-LLVKDONJSA-N	319.292	0.449	0	40	DCAB	
Cc1cc(C(=O)NCCNc2nnnn2-c2ccccc2)on1	76962225	LWBZBNQTSWLLIJ-UHFFFAOYSA-N	313.321	0.801	0	40	DCAB	
CS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccon2)cc1	12820313	SRWHPTFRVQMCAJ-UHFFFAOYSA-N	324.314	0.874	0	40	DCAB	
CCOC(=O)C1=NN[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12	18255879	QQXQXQPYWRSPSW-WDEREUQCSA-N	301.302	0.375	0	40	DCAB	
COC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)N1CCOCC1	8916118	IHBTVGPIWADMNY-LBPRGKRZSA-N	314.382	0.329	0	40	DCAB	
Nc1nc(SCC(=O)Nc2ccc3c(c2)OCCO3)n[nH]1	6605828	IWGNZIYSBVMUOL-UHFFFAOYSA-N	307.335	0.889	0	40	DCAB	
O=C(c1ccc(N2C(=O)CCS2(=O)=O)cc1)N1CCCC1	15842430	XKTLUZQSDWQRTI-UHFFFAOYSA-N	308.359	0.989	0	40	DCAB	
NC(=O)[C@@H]1CCCN(C(=O)CNc2cccc3c2OCCO3)C1	72313914	SCMHVSDSGWPZSL-LLVKDONJSA-N	319.361	0.594	0	40	DCAB	
CCn1cc(CN2CCCN(C(=O)c3ccnn3C)CC2)cn1	69600250	BAARIANZMLNIBS-UHFFFAOYSA-N	316.409	0.985	0	40	DCAB	
CCCCN(CC(N)=O)C(=O)c1ccnc(-n2ccnc2)c1	71820881	LXVDLXDTEVNTDM-UHFFFAOYSA-N	301.350	0.995	0	40	DCAB	
Cn1cc(S(=O)(=O)N2CCC(NCc3cc[nH]c3)CC2)cn1	86254963	LEIOTWQZNKDGJJ-UHFFFAOYSA-N	323.422	0.691	0	40	DCAB	
Cn1nnnc1N1CCN(c2nnc(C(F)(F)F)s2)CC1	548269793	PNOOJQDBSYFFLO-UHFFFAOYSA-N	320.304	0.407	0	40	DCAB	
O=C([C@H]1C[C@H](O)CN1C(=O)Oc1ccccc1)N1CCOCC1	408737309	NLLXCHWCKMIYJG-GXTWGEPZSA-N	320.345	0.479	0	40	DCAB	
CCNS(=O)(=O)[C@H]1CCN([C@H](C(=O)O)c2ccsc2)C1	517382055	RKZOYGRIQANGJS-QWRGUYRKSA-N	318.420	0.887	0	40	DCAB	
Cc1cc(C(=O)NC[C@H]2CCCO2)nc(N2CCOCC2)n1	71195512	MNEMPBLSRHGIPX-GFCCVEGCSA-N	306.366	0.530	0	40	DCAB	
O=C(O)Cc1cnc(NS(=O)(=O)c2ccccc2)[nH]c1=O	217389475	NSEIMKRGLNYPRR-UHFFFAOYSA-N	309.303	0.198	0	40	DCAB	
CCOC1CN(C(=O)N[C@@H]2CCC(=O)N[C@H]2[C@H]2CCCO2)C1	563063094	HZEMGCHFQWNLQY-YRGRVCCFSA-N	311.382	0.243	0	40	DCAB	
COc1ccc(CN(C(C)=O)[C@H](C)C(=O)NCCCO)cc1	222971674	IJFKZQMCSCWVJZ-GFCCVEGCSA-N	308.378	0.931	0	40	DCAB	
CN(C)c1ccc(C(=O)N2CC(N3C(=O)CNC3=O)C2)cc1	245171651	XONGSSZWTJZHCE-UHFFFAOYSA-N	302.334	0.129	0	40	DCAB	
Cc1c[nH]c([C@@H]2CCCN2S(=O)(=O)N2CCOCC2)n1	257201829	AJEQERLEZIWKOQ-NSHDSACASA-N	300.384	0.432	0	40	DCAB	
CCOc1ccccc1CN1C[C@@H](O)[C@H](NC(=O)COC)C1	257225825	FHZNVPAQFPQWOO-ZIAGYGMSSA-N	308.378	0.393	0	40	DCAB	
CCN1CCc2oc(C(=O)NC[C@@H]3CN(C)CCO3)nc2C1	585112895	WKWYKCKKPWMJBE-LLVKDONJSA-N	308.382	0.113	0	40	DCAB	
COCCn1nc(C(=O)N[C@@H](C)Cc2ccco2)ccc1=O	44913605	ZSDZVZDZEGLVGQ-NSHDSACASA-N	305.334	0.844	0	40	DCAB	
Cc1cc(NC(=O)CN(C)CC(N)=O)n(-c2ccccc2)n1	47628767	IBFVCIYHIMCKHR-UHFFFAOYSA-N	301.350	0.536	0	40	DCAB	
CC[C@H](O)CN1CCN(C(=O)c2ccnc(N(C)C)c2)CC1	70007068	DJADMYTUIGLAFZ-AWEZNQCLSA-N	306.410	0.676	0	40	DCAB	
NC(=O)Cn1cc(NC(=O)N[C@@H]2CCN3CCCC[C@H]23)cn1	65427678	YSNUXGSBMGIHDI-VXGBXAGGSA-N	306.370	0.117	0	40	DCAB	
Cc1nn(C)c(C)c1S(=O)(=O)N1CC[C@@H](n2ccnn2)C1	585321304	NWMLKXVLOISCRN-LLVKDONJSA-N	310.383	0.264	0	40	DCAB	
CC(=O)Cn1c(CN2CCOCC2)nc2ccccc2c1=O	19229933	GMMTXJWMBCEGND-UHFFFAOYSA-N	301.346	0.818	0	40	DCAB	
COCC(=O)N1CCC[C@H](Cn2nnc(-c3cnccn3)n2)C1	19592841	WTASCMJSWBDDFD-NSHDSACASA-N	317.353	0.015	0	40	DCAB	
O=C(c1ccc2[nH]nnc2c1)N1CCN(c2cnccn2)CC1	25342986	YOGGSMYXNHDCGO-UHFFFAOYSA-N	309.333	0.710	0	40	DCAB	
CC(=O)N1CCN([C@@H]2CC(=O)N(c3ccccc3)C2=O)CC1	95483542	GIFOHYWFILVJTR-CQSZACIVSA-N	301.346	0.483	0	40	DCAB	
Cn1c(=O)n(C)c(=O)n(Cc2cc(F)c(F)cc2Cl)c1=O	12427764	GPTOQAXDHZJFLC-UHFFFAOYSA-N	317.679	0.226	0	40	DCAB	
COC(=O)C1=C(O)c2sccc2S(=O)(=O)N1CC(=O)O	19894266	ZPNVHAJLXWBFLG-UHFFFAOYSA-N	319.316	0.237	0	40	DCAB	
O=C(N[C@@H]1C[C@H](O)[C@H](CO)C1)c1cc(-c2ccccc2)n[nH]1	107286281	UZYPTTZDNVZLMP-HUBLWGQQSA-N	301.346	0.938	0	40	DCAB	
CN1CC(=O)N(CC(=O)NCCOc2cccc(F)c2)C1=O	40516445	NBMYEIDJZIVDGY-UHFFFAOYSA-N	309.297	0.215	0	40	DCAB	
COCCn1cc(NC(=O)N2CCC(CC(N)=O)CC2)cn1	46939077	QHBWLNSZJYHXEY-UHFFFAOYSA-N	309.370	0.649	0	40	DCAB	
COC(=O)C1=NN[C@@]2(C)C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12	547129	JAEWCSWZEVATSH-YMTOWFKASA-N	305.265	0.206	0	40	DCAB	
CN(C)CCN1CCN(C(=O)c2ccc3c(c2)N(C)CC3)CC1	97096725	KYZLPZDXNLARAV-UHFFFAOYSA-N	316.449	0.998	0	40	DCAB	
Cc1ccc([C@@H](C)NC(=O)Cn2cnc3c(cnn3C)c2=O)o1	23307049	ADQOMUMFSZRMNL-SNVBAGLBSA-N	315.333	0.909	0	40	DCAB	
Cc1cccc2nc(C(=O)Nn3cnc4c(cnn4C)c3=O)cn12	12627511	LMYLIPWAKGOKFH-UHFFFAOYSA-N	323.316	0.470	0	40	DCAB	
O=C(NCc1cc[nH]n1)NC[C@@H](O)COc1cccc(F)c1	48254104	RRQVJIGVJUOXIM-GFCCVEGCSA-N	308.313	0.788	0	40	DCAB	
COCCN(CC(N)=O)S(=O)(=O)c1ccccc1Cl	58194523	LNALIVSWFANFLP-UHFFFAOYSA-N	306.771	0.462	0	40	DCAB	
COCCNC(=S)NCc1ccc(S(C)(=O)=O)cc1	36847379	BXKBDFPWXHBWDT-UHFFFAOYSA-N	302.421	0.701	0	40	DCAB	
C[C@@H](c1ccccc1)N(C)CC(=O)N[C@@H]1CCS(=O)(=O)C1	12985257	QJXCRKWVKDHAMG-GXTWGEPZSA-N	310.419	0.983	0	40	DCAB	
CN1CCN(c2ccccc2NC(=O)NCC[S@@](C)=O)CC1	72287574	BHHJNBCYGGACOX-QFIPXVFZSA-N	324.450	0.938	0	40	DCAB	
CCN1CCN(S(=O)(=O)c2ccc(F)c(C(=O)O)c2)CC1	13367001	XZZMPEGGETUNFT-UHFFFAOYSA-N	316.354	0.850	0	40	DCAB	
O=C(NCCN1CCCS1(=O)=O)c1scnc1Cl	65405931	GJZIECBLCXOFGE-UHFFFAOYSA-N	309.800	0.562	0	40	DCAB	
CC(C)CCNC(=O)NC(=O)CSc1nc(N)cc(=O)[nH]1	6504974	UNNWABPBYVXCKF-UHFFFAOYSA-N	313.383	0.316	0	40	DCAB	
Cn1cc(C(=O)Nc2ccc(CC(=O)NCC(=O)O)cc2)cn1	95425118	SOPDDXSCUZVLAS-UHFFFAOYSA-N	316.317	0.416	0	40	DCAB	
CCc1nc(N2CC3(C[C@@H](O)CNC3=O)C2)c2ccsc2n1	1548523074	KFCHZQRSHODPTG-SECBINFHSA-N	318.402	0.941	0	40	DCAB	
CCOc1cccc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)c1O	408548084	DDFZYJSOOBXQNN-JXMROGBWSA-N	320.301	0.857	0	40	DCAB	
CN(C)C(=O)N1CC2(C1)[C@@H](COCC1CC1)CCS2(=O)=O	306140238	UNQUZWCRBSEUIU-GFCCVEGCSA-N	316.423	0.584	0	40	DCAB	
O=C(Nc1ccn([C@@H]2CCNC2)n1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1	547691187	NTZJDDNDJDCIKZ-CRWXNKLISA-N	303.410	1.277	0	40	DCAB	
O=C1[C@@H]2[C@H]3C=C[C@@](C4OCCO4)(O3)[C@@H]2C(=O)N1Cc1ccco1	409287632	XKRYTHHGLLFSLT-LSSIXWDNSA-N	317.297	0.461	0	40	DCAB	
COCCCNC(=O)[C@H]1OCC(=O)N(C)[C@H]1c1ccccc1	72237981	XESXTBDYLAMSMA-GJZGRUSLSA-N	306.362	0.738	0	40	DCAB	
CC(=O)N1CC(C(=O)Nc2cccc(NS(C)(=O)=O)c2)C1	70815757	XEYHKHREDLPYEW-UHFFFAOYSA-N	311.363	0.475	0	40	DCAB	
Cn1nnnc1COc1cccc(C(=O)N2CCSCC2)c1	96192607	ZYEQCHNADNBJEQ-UHFFFAOYSA-N	319.390	0.978	0	40	DCAB	
CNS(=O)(=O)c1ccc(OCC(=O)N(C)C)c(Cl)c1	96193161	VZJGFAQOZFXAJS-UHFFFAOYSA-N	306.771	0.715	0	40	DCAB	
Cn1cc(N2C[C@@]3(CCN(Cc4nccn4C)C3)CC2=O)cn1	96239295	DARYJTBHSMNVJY-INIZCTEOSA-N	314.393	0.783	0	40	DCAB	
Cc1cc(NC(=O)Cn2cnnc2[S@](C)=O)n(C(C)(C)C)n1	330734313	URXMGWCFRWELSK-QFIPXVFZSA-N	324.410	0.914	0	40	DCAB	
COCCN1CCOC[C@]2(CCCN(Cc3cnn(C)c3)C2)C1	96049462	HHIFVIXGAURVJK-QGZVFWFLSA-N	322.453	0.981	0	40	DCAB	
Cn1cc(N2CC[C@]3(CCN(S(=O)(=O)C4CC4)C3)C2=O)cn1	96050555	SKACPLFHGJKTGV-AWEZNQCLSA-N	324.406	0.341	0	40	DCAB	
O=C(NC1CC(F)(F)C1)[C@]12COC[C@H]1CN(c1ncccn1)C2	96110143	YEPZIJMBILKQQP-QMTHXVAHSA-N	324.331	0.843	0	40	DCAB	
COCCNC(=O)[C@H]1CN(CC2CCOCC2)Cc2cncn21	247835689	JCJGOCSENXGZCF-OAHLLOKOSA-N	322.409	0.429	0	40	DCAB	
COCCc1nccc(C[C@@H]2[C@@H](CO)[C@H](O)C[C@H]2NC(C)C)n1	604382403	QVTMTSKFDVKCGJ-KLHDSHLOSA-N	323.437	0.564	0	40	DCAB	biogenic,in-vitro
Cc1ccnc([C@H]2CCN(C3CCN(S(C)(=O)=O)CC3)C2)n1	257214670	CMYPYGPMKRYWNB-ZDUSSCGKSA-N	324.450	0.998	0	40	DCAB	
O=C(Cc1ccsc1)N1CC[C@@](O)(CN2CCOCC2)C1	257203572	AQSFCTBFNDSYIJ-OAHLLOKOSA-N	310.419	0.586	0	40	DCAB	
Cn1c(=O)[nH]c2ccc(C(=O)N3CCC[C@@H](C(=O)O)C3)cc21	261829085	OCXMEYULRZVSTQ-SNVBAGLBSA-N	303.318	0.803	0	40	DCAB	
O=C(N[C@H]1CCN(c2ccc3nncn3n2)C1)c1cccnc1	390829717	GBOHGAOTYBUEGR-LBPRGKRZSA-N	309.333	0.528	0	40	DCAB	
O=C(c1ccon1)N1CCOC[C@@](O)(COc2ccccc2)C1	585269023	HWXUCOKUGBUOPK-MRXNPFEDSA-N	318.329	0.957	0	40	DCAB	
CO[C@H]1CN(C(=O)CCCn2ccnc2C)C[C@@H]1CC(N)=O	585276755	DNWMSHIOPYCSNT-STQMWFEESA-N	308.382	0.321	0	40	DCAB	
COc1cccc(S(=O)(=O)CCNCCn2cccn2)c1	70039709	DTQXULZCJZKRKA-UHFFFAOYSA-N	309.391	0.955	0	40	DCAB	
CC(C)(CNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1)S(C)(=O)=O	93526129	CLXCLQAEWOPFRD-SRVKXCTJSA-N	302.440	0.847	0	40	DCAB	
COCCNC(=S)NC1CCN(C2CCOCC2)CC1	225214277	XTJDDMKSTSQOJF-UHFFFAOYSA-N	301.456	0.740	0	40	DCAB	
NC1=C(C(=O)N2CCOCC2)C(=S)Nc2ccccc2O1	5673318	XLASQSKTXCHPFO-UHFFFAOYSA-N	305.359	0.847	0	40	DCAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)c2c(F)cccc2F)[C@@H]1O	643586240	NSGADQFINHEOPP-WZRBSPASSA-N	301.289	0.812	0	40	DCAB	
O=C(c1cccc2c1OCCO2)N1C[C@H]2C[C@H]1CS2(=O)=O	575609201	YMGBOLXFPSXEQC-VHSXEESVSA-N	309.343	0.469	0	40	DCAB	
O=C(c1cc[nH]n1)N1C[C@@H]2OCCN(C[C@@H]3CCCO3)[C@@H]2C1	1565545170	AXHLJVOTRFFHME-YUTCNCBUSA-N	306.366	0.114	0	40	DCAB	
CC(=O)[C@H](C)n1c(C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12	4940928	UEULWEPWAOLFAY-QMMMGPOBSA-N	303.322	0.145	0	40	DCAB	
CS(=O)(=O)N1CCC(C(=O)NC[C@]2(O)C=CCCC2)CC1	606440432	TWRNIQIIFVZNEU-AWEZNQCLSA-N	316.423	0.245	0	40	DCAB	
COc1ccc(C2=NO[C@@H](C(=O)N3CCN(C)CC3)C2)cc1	20220089	SDZZQVRMECKOAB-OAHLLOKOSA-N	303.362	0.962	0	40	DCAB	
C[C@H]1CN(C(=O)[C@@H](C)N2CCC3(CC2)OCCO3)C[C@@H](C)O1	40501320	JITGPBPQYONKQN-HZSPNIEDSA-N	312.410	0.850	0	40	DCAB	
Cc1cccc(C(=O)N2CCC[C@H](CNS(C)(=O)=O)C2)n1	40542833	GPNXUMCENUKPNM-GFCCVEGCSA-N	311.407	0.791	0	40	DCAB	
COc1ccc(OC)c([C@H]2NC(=S)NC(C)=C2C(N)=O)c1	381064	MUNLIKFGKZDGAT-GFCCVEGCSA-N	307.375	0.982	0	40	DCAB	
C[C@@H](NC(=O)[C@@H]1CS[C@@H]2c3ccccc3C(=O)N12)C(=O)O	4084851	VFXAXQFWZWULTE-LIEFSGRHSA-N	306.343	0.846	0	40	DCAB	biogenic
C[C@@H]1CN(C(=O)c2ccc(S(C)(=O)=O)o2)C[C@H]1N(C)C	76051688	PGGLOANQJWUDPO-NXEZZACHSA-N	300.380	0.705	0	40	DCAB	
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](O)[C@@H]1NC(C)=O	4530869	XCDVOAZVARITEI-IBPCWRJOSA-N	323.345	0.338	0	40	DCAB	
NC(=O)[C@H]1CCCN([C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)C1	102835451	YYJYBDALELZVOA-GXFFZTMASA-N	319.336	0.655	0	40	DCAB	
O=C1NC(=O)[C@H](Cc2nc(CCCc3ccccc3)no2)N1	97081196	GKWYCJQRXCRNQE-NSHDSACASA-N	300.318	0.995	0	40	DCAB	
CC(=O)N[C@@H](C)C(=O)/N=c1\[nH]nc(Cc2cccc(F)c2)[nH]1	97080811	IAWIOONJDBKQEE-QMMMGPOBSA-N	305.313	0.420	0	40	DCAB	
Cc1ccc(N2C(=O)C[C@@H](N3CCC[C@@H](C(N)=O)C3)C2=O)cc1	25070263	RDWXBOXVQALVDI-TZMCWYRMSA-N	315.373	0.824	0	40	DCAB	
COc1cccc(NC(=O)CN(C)[C@H]2CC(=O)N(C)C2=O)c1	25052345	ZYRDOLSCBWYZKT-LBPRGKRZSA-N	305.334	0.323	0	40	DCAB	
C[C@@H]1CN(C[C@H]2CN(C)CCO2)CCN1Cc1nccn1C	106929559	QCSLQIRTUHZUKY-HUUCEWRRSA-N	307.442	0.257	0	40	DCAB	
CC[C@@]1(c2cc(OC)ccc2OC)NC(=O)N(CC(=O)O)C1=O	57842214	JZERNUJBWPCCSB-HNNXBMFYSA-N	322.317	0.946	0	40	DCAB	
Cc1noc(C)c1CC(=O)N1CCN(c2ncccn2)CC1	10219491	RMKFDRCLZCQNBO-UHFFFAOYSA-N	301.350	0.973	0	40	DCAB	
COC[C@H](C)NC(=O)CS(=O)(=O)c1ccc(F)cc1F	44948298	ORDRXQSEVDERJN-QMMMGPOBSA-N	307.318	0.890	0	40	DCAB	
CCOCCO[C@H](C)C(=O)N[C@H](Cc1ccccc1)C(N)=O	58392971	UPRAVWSKNRGBGP-TZMCWYRMSA-N	308.378	0.641	0	40	DCAB	
COc1ccc(C)cc1NC(=O)CNC(=O)Cn1ccnc1	10809648	UFDQGEIGPAGNPO-UHFFFAOYSA-N	302.334	0.955	0	40	DCAB	
Cc1ccc(CNC(=O)CSc2nnc(C)c(=O)n2N)cc1	3303846	CQZQJNHYPXPUJN-UHFFFAOYSA-N	319.390	0.377	0	40	DCAB	
Cc1ccc(OCC(=O)N2CCN(C(=O)CC(=O)O)CC2)cc1	2456382	UPHSEVGKYONMMV-UHFFFAOYSA-N	320.345	0.519	0	40	DCAB	
CC1=C(C(N)=O)[C@H](c2ccncc2)N2NC(CCCO)=NC2=N1	4030416	XDOUQDBPOYWTHF-ZDUSSCGKSA-N	314.349	0.243	0	40	DCAB	
Cn1c(=O)c2cn(-c3ccc4c(c3)OCCO4)cc2n(C)c1=O	4296109	ZRZBLUDIIPVOCK-UHFFFAOYSA-N	313.313	0.799	0	40	DCAB	
O=CN(CCS(=O)(=O)N1CCCCC1)Cc1ccncc1	8993130	RHAYREOOEAZCND-UHFFFAOYSA-N	311.407	0.856	0	40	DCAB	
COCCOc1ccc(CNC(=O)[C@@H]2CCCN2C(C)=O)cn1	65390771	QCBXEJUXXFLEOG-AWEZNQCLSA-N	321.377	0.734	0	40	DCAB	
CCOC1CCN(C(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)CC1	65552879	QTAYTMXFFJIBHI-INIZCTEOSA-N	323.393	0.734	0	40	DCAB	
CC1CCN(C[C@H](O)CNC(=O)NCc2ccncc2)CC1	67581249	UHHLFRDKTJFQKK-OAHLLOKOSA-N	306.410	0.974	0	40	DCAB	
CN(C)S(=O)(=O)CC(=O)OCc1cc2ccccc2[nH]c1=O	96010295	XLPXQRKFPIAFQC-UHFFFAOYSA-N	324.358	0.463	0	40	DCAB	
CCc1[nH]ncc1C(=O)N1CCN(c2nccc(OC)n2)CC1	69389898	LINKGRZHIVZBHK-UHFFFAOYSA-N	316.365	0.733	0	40	DCAB	
CC(C)Oc1ccc(C(=O)N(C2CC2)[C@@H]2CC(=O)NC2=O)cn1	69656915	CIBOOHCMDWVOKR-GFCCVEGCSA-N	317.345	0.889	0	40	DCAB	
Cc1nc(CN2CCN(c3ccc4nnc(C)n4n3)CC2)no1	71863785	NXEXXCJGBKDTSZ-UHFFFAOYSA-N	314.353	0.446	0	40	DCAB	
N[C@@H](Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)C(=O)O	34144471	IEPQCXGWBMQBJZ-VIFPVBQESA-N	321.249	0.643	0	40	DCAB	
CC1=NN(c2nc(N)nc(CN3CCOCC3)n2)C(C)(C)C1	31871987	GORYADOMYHZDOF-UHFFFAOYSA-N	305.386	0.651	0	40	DCAB	
Cc1cc(N2CCC(C(=O)NC3CC3)CC2)n2ncnc2n1	35311992	CFLODCIMPLRAGE-UHFFFAOYSA-N	300.366	0.928	0	40	DCAB	
C[C@H](NC(=O)c1cc(I)c[nH]1)C(=O)O	217654443	XQBMXUXTECMUDH-BYPYZUCNSA-N	308.075	0.822	0	40	DCAB	
CN1CCN(CC(=O)Nc2ccccc2N2CCOCC2)CC1	35311450	CLRBIOODAXZGAD-UHFFFAOYSA-N	318.421	0.709	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H](Cc2cc(-n3ccnc3)ncn2)C1	72360666	KOHSZRRMMZLLGS-GFCCVEGCSA-N	321.406	0.876	0	40	DCAB	
COc1ccccc1-c1cc2c(=O)n(CC(=O)O)ncn2n1	70459480	OVLQUDAGOQEUCM-UHFFFAOYSA-N	300.274	0.651	0	40	DCAB	
Cc1nnnn1-c1cccc(NC(=O)C(=O)N2CCCC2)c1	40266537	MTQKISYVRFDNOS-UHFFFAOYSA-N	300.322	0.532	0	40	DCAB	
CNC(=O)C(C)(C)N1CCC[C@H]1C(=O)NCCN1CCCCC1	225403214	HJSSOVFZAWSPLD-AWEZNQCLSA-N	324.469	0.578	0	40	DCAB	biogenic,in-vitro
Cn1nc2c(c1CNC(=O)c1cccn(C)c1=O)CCCC2	332025131	GYRQADNWDNWBPP-UHFFFAOYSA-N	300.362	0.928	0	40	DCAB	
CC(=O)NC[C@H]1COCc2nc3cc(S(C)(=O)=O)ccc3n21	96112568	HWMOQQALPIAYAJ-JTQLQIEISA-N	323.374	0.647	0	40	DCAB	biogenic,in-vitro
O=C(CCc1nnc2ccccn2c1=O)NCCc1ccco1	96230780	DBEKNDIAQLCADF-UHFFFAOYSA-N	312.329	0.974	0	40	DCAB	
CNC(=O)[C@@]12CCCN(c3ncccn3)[C@@H]1CN(CC1CC1)C2	96251126	YCLRAJVSWVXFIC-RHSMWYFYSA-N	315.421	0.903	0	40	DCAB	
Cc1ccc(N2CCn3c(COCCN(C)C)nnc3C2)nn1	96259017	DJILPTYBUKKLHE-UHFFFAOYSA-N	317.397	0.475	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CCO[C@@H](c2nc(C)c[nH]2)C1	257248188	JCOGZLABYJGEMO-LLVKDONJSA-N	302.400	0.678	0	40	DCAB	
Cc1cc(O)nc([C@H]2CN(C(=O)c3ccncn3)CCO2)n1	257338927	YZLHXELVMZDNDT-LLVKDONJSA-N	301.306	0.494	0	40	DCAB	
O=C(CCNC(=O)N1CC[C@](O)(C(F)(F)F)C1)N1CCCC1	81471998	IYZMAOBFTZLWQF-GFCCVEGCSA-N	323.315	0.708	0	40	DCAB	
CNC(=O)Cn1c(-n2nc(C)cc2C)nc2c(c1=O)CCCC2	9520735	KCEVTYBGIMEPTB-UHFFFAOYSA-N	315.377	0.671	0	40	DCAB	
CCNC(=O)C(=O)NC[C@@H](c1ccsc1)N1CCN(C)CC1	22766339	YTDVZTILZMRZSS-ZDUSSCGKSA-N	324.450	0.289	0	40	DCAB	
COc1coc(C(=O)Nc2nc(CC(N)=O)cs2)cc1=O	16850756	LVHSCECOUNKOMG-UHFFFAOYSA-N	309.303	0.385	0	40	DCAB	
O=C1NC(=O)C2(CCN(S(=O)(=O)c3ccccc3)CC2)N1	40481178	NAZVDOOBSREVMP-UHFFFAOYSA-N	309.347	0.049	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)NCCCOC)cc(C)c1C	21896284	VSMHNMDNELXTON-UHFFFAOYSA-N	314.407	0.978	0	40	DCAB	
CS(=O)(=O)NC[C@H]1CCCCN1C(=O)c1cnsn1	53027786	FWLHRAZJXRUYJO-MRVPVSSYSA-N	304.397	0.082	0	40	DCAB	
Cc1c(C(=O)NC(C(N)=O)C(N)=O)sc2ccc(F)cc12	53301666	BNNHMHCIZBWUPC-UHFFFAOYSA-N	309.322	0.418	0	40	DCAB	
O=C(NCCCN1CCOCC1)C(=O)NCc1ccc(F)cc1	23961265	LFWWVJJXAVGYQL-UHFFFAOYSA-N	323.368	0.280	0	40	DCAB	
O=C(O)c1ccccc1NC(=O)[C@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)O	100352348	NXGUEDMIZJVNAG-BJDJZHNGSA-N	303.270	0.978	0	40	DCAB	
CS(=O)(=O)c1cc(CCC(=O)O)cc(S(C)(=O)=O)c1	19738634	DTJJZJJHGDFFBO-UHFFFAOYSA-N	306.361	0.511	0	40	DCAB	in-vitro
CCN(CC)C(=O)Cn1nnn(-c2ccccc2Cl)c1=O	29950392	NBZVLIAVUDMRLU-UHFFFAOYSA-N	309.757	0.951	0	40	DCAB	
Cc1c(C(=O)NN2CC(=O)NC2=O)oc2c1C(=O)CC(C)(C)C2	44946108	FGICOIKRNNYXPK-UHFFFAOYSA-N	319.317	0.940	0	40	DCAB	
CCc1ccc(C(=O)N2CCC(NS(C)(=O)=O)CC2)o1	44913743	SGQAZSVDAMQKOY-UHFFFAOYSA-N	300.380	0.996	0	40	DCAB	
CNC(=O)[C@@H](CC(C)C)NC1=NS(=O)(=O)c2ccccc21	45163798	OTCQOJCJRHWWPT-LLVKDONJSA-N	309.391	0.886	0	40	DCAB	
C[C@]1(C2CC2)NC(=O)N(CC(=O)NCc2cccnc2)C1=O	28200469	DZHZAWWDVPBDTI-OAHLLOKOSA-N	302.334	0.418	0	40	DCAB	
CS(=O)(=O)CCN1CCN(C(=O)/C=C/c2ccccc2)CC1	69902593	MQADAJPRCUIWHL-BQYQJAHWSA-N	322.430	0.889	0	40	DCAB	
COc1ccccc1CN1CCN(C(=O)[C@@H]2CCC(=O)N2)CC1	69950400	WGJVOKZBEITSDC-AWEZNQCLSA-N	317.389	0.618	0	40	DCAB	
COc1cccc(CS(=O)(=O)N(C)CC(=O)NC2CC2)c1	69652835	ZGSJDJNTJSBAND-UHFFFAOYSA-N	312.391	0.735	0	40	DCAB	
CN(CC(=O)Nc1ccc(Cl)cn1)[C@@H]1CCS(=O)(=O)C1	65440051	ZEDINILCFSDAHM-SNVBAGLBSA-N	317.798	0.792	0	40	DCAB	
O=C(CN1C(=O)CCOc2ccccc21)NC[C@@H]1CCOC1	65457731	PIPFPYDUCJNNRX-LBPRGKRZSA-N	304.346	0.955	0	40	DCAB	
CNC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C	4487088	AANUOPMBSQXHMC-UHFFFAOYSA-N	312.391	0.904	0	40	DCAB	
Cc1ccc2c(c1)C(=O)N(CCCC(=O)NC[C@H](C)O)C2=O	97178127	RSSFJLQJRMHRHX-NSHDSACASA-N	304.346	0.868	0	40	DCAB	
CCNC(=O)CNc1ccc(-c2nc(C)c(C)c(=O)[nH]2)cn1	97102971	DYFOOHKTKWFRKH-UHFFFAOYSA-N	301.350	0.997	0	40	DCAB	
Cn1cnc2c1CCN(CC(=O)NCCOc1ccccc1)C2	71878980	AYCIGQKWBPRGPF-UHFFFAOYSA-N	314.389	0.973	0	40	DCAB	
Cc1nn(C)c(C)c1C[C@@H](C)NS(=O)(=O)c1cn(C)cn1	95961887	FSPRLAZCQQTYRJ-SECBINFHSA-N	311.411	0.680	0	40	DCAB	
O=S1(=O)CCC[C@H]1CNCc1cnn(-c2ccccc2)n1	89857650	PIEYTDOJRLGQPA-AWEZNQCLSA-N	306.391	0.934	0	40	DCAB	
C[C@@H]1CN(C[C@H](O)Cn2cccn2)CCN1c1nccs1	89939422	RYNPKSKGADQNJQ-OLZOCXBDSA-N	307.423	0.911	0	40	DCAB	
COC(=O)CN(c1cccc(F)c1)S(=O)(=O)c1cn[nH]c1	176472747	HQGMPMRFBPCBTH-UHFFFAOYSA-N	313.310	0.917	0	40	DCAB	
COCC(=O)N1CC2(C1)OCC[C@@H]2COc1ncccc1F	306123314	AJUVZWDZCKZDKS-LLVKDONJSA-N	310.325	0.863	0	40	DCAB	
O=C([C@H]1CCCN(c2ccc3nncn3n2)C1)N1CCOCC1	32106556	QHUWDEPYGWCDRS-LBPRGKRZSA-N	316.365	0.200	0	40	DCAB	
COc1ccc(NC(=O)C[C@H]2Cn3ncnc3NC2=O)cc1	40386473	RAZBQSMHMCKEHX-VIFPVBQESA-N	301.306	0.884	0	40	DCAB	
O=C(NCCN1CCCCCC1)c1cnc2n(c1=O)CCS2	48313973	QVZDENDLIFAWJZ-UHFFFAOYSA-N	322.434	0.955	0	40	DCAB	
CCS(=O)(=O)NCCCn1nc(-c2cccs2)oc1=O	96494606	OIMQNKBURULHOR-UHFFFAOYSA-N	317.392	0.894	0	40	DCAB	
COCCNC(=O)[C@H]1C[C@@H]2CCN(Cc3cc(C)on3)C[C@@H]2O1	96043181	KMDCUXSKSQYMNB-CFVMTHIKSA-N	323.393	0.725	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CC[C@](O)(CN(C)C)C2)cc1	257277878	NZWMDJFSAKMARY-AWEZNQCLSA-N	314.407	0.382	0	40	DCAB	
CC(=O)N1CCN(S(=O)(=O)N(C)C)[C@@H](c2ccccc2)C1	257281518	OPOXDFUDXYBXPS-CQSZACIVSA-N	311.407	0.698	0	40	DCAB	
CNc1nc([C@@H]2CCCN2C(C)=O)nc2c1CN(CCO)CC2	257238097	HJPCCYDWJZXINZ-AWEZNQCLSA-N	319.409	0.552	0	40	DCAB	
CNC(=O)c1cnc([C@H]2CCCCN2S(C)(=O)=O)s1	257255850	KJCLIUIIPWOFIW-MRVPVSSYSA-N	303.409	0.989	0	40	DCAB	
CN1CCN(S(=O)(=O)c2ccccc2)[C@H](C(=O)N(C)C)C1	257327401	XBECFDKXFFOMCO-ZDUSSCGKSA-N	311.407	0.080	0	40	DCAB	
CN1CCN(C(=O)c2cncc([C@@H]3CCCN(C)C3)n2)CC1	257275276	NOQVLLCMVZPAJR-CYBMUJFWSA-N	303.410	0.673	0	40	DCAB	
C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1ncn(CC(=O)O)n1	647784491	WKAJJUXBXSDBSR-UFBFGSQYSA-N	318.289	0.530	0	40	DCAB	
CC(=O)c1sc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@H]32)nc1C	575420211	APHIFJVYWVMDER-HTQZYQBOSA-N	315.376	0.349	0	40	DCAB	
CO[C@H]1CN(C(=O)CCc2cc(Cl)no2)C[C@@H]1CC(N)=O	585276560	BLCKQBVEKDTPIC-WPRPVWTQSA-N	315.757	0.609	0	40	DCAB	
Cc1cc(CNC(=O)Cc2c(C)nc3cc(=O)[nH]n3c2C)no1	69386713	MDKNFKNHRIAXSR-UHFFFAOYSA-N	315.333	0.795	0	40	DCAB	
O[C@@H](CN1CCO[C@H](Cn2cncn2)C1)c1ccc(F)cc1	69809288	UNETVDKQPLZTRC-GJZGRUSLSA-N	306.341	0.852	0	40	DCAB	
Cc1cc(CS(=O)(=O)NC[C@H](C)N2CCOCC2)no1	95394574	UHJDYHVARBOAIM-JTQLQIEISA-N	303.384	0.123	0	40	DCAB	
Cc1ncc(CNC(=O)CNC(=O)c2ccccc2C)c(N)n1	552183908	INMSKPKDYGEDFH-UHFFFAOYSA-N	313.361	0.722	0	40	DCAB	
CC1(C)CC2(CCN(C3COC3)CC2)CN1S(C)(=O)=O	1615155649	PEHLPDKVQSMCJU-UHFFFAOYSA-N	302.440	0.911	0	40	DCAB	
COCCNC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O	13580422	CMYCDKQAUWEVOT-UHFFFAOYSA-N	312.391	0.775	0	40	DCAB	
COCCCNC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1	16187819	RRGDFEOQGVHFOJ-UHFFFAOYSA-N	318.370	0.599	0	40	DCAB	
Cc1nc(S(=O)(=O)N[C@@H]2CC[C@@H]3OCCO[C@H]3C2)cn1C	253402746	OPVGGBFWESAZHN-WOPDTQHZSA-N	315.395	0.343	0	40	DCAB	
CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](N)C2)cc1	36297182	AMEGJJIHTXRNTK-SNVBAGLBSA-N	318.420	0.202	0	40	DCAB	
CCOC(=O)CSc1nnc(-c2cn(C)nc2OC)n1C	12422584	CRZFKQDDRSZFHO-UHFFFAOYSA-N	311.367	0.879	0	40	DCAB	
O=C([C@@H]1CN(c2ncccn2)CCO1)N1CCC(F)(F)CC1	2086883005	RBBFUUQYGJXHBA-NSHDSACASA-N	312.320	0.940	0	40	DCAB	
COC(=O)CS(=O)(=O)NC[C@@H]1CCCN1c1ccccc1	207994205	JWVLNGFPFAJUKS-ZDUSSCGKSA-N	312.391	0.748	0	40	DCAB	
C[C@@H](C(=O)NCCc1ccccc1)S(=O)(=O)c1nncn1C	40539987	JMANGTYPGZBBAD-NSHDSACASA-N	322.390	0.336	0	40	DCAB	
COC(=O)c1ccc(S(=O)(=O)N2CCN(C)CC2)c(C)c1	51133779	VTXBIFFRBBNXCE-UHFFFAOYSA-N	312.391	0.718	0	40	DCAB	
COCCn1cc(NC(=O)N[C@H]2CC(=O)N(C(C)C)C2=O)cn1	101534103	NTLFERXFHWXTBG-NSHDSACASA-N	323.353	0.187	0	40	DCAB	
CNC(=O)[C@@H]1C[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@H]1O2	107817069	ZGWZGLLYDILLHI-CYZMBNFOSA-N	310.375	0.211	0	40	DCAB	
CC[C@@H](NC(C)=O)C(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2	485758	WMDSMJVFXWGPFJ-MELADBBJSA-N	317.389	0.709	0	40	DCAB	
C[C@@H](O)CN1CCN(C(=O)c2ccnc(-n3ccnc3)c2)CC1	75602943	INXDAPBHHMZOTB-CYBMUJFWSA-N	315.377	0.406	0	40	DCAB	
O=C1C[C@@H](n2nnn(-c3ccc(O)cc3)c2=S)[C@H]2CO[C@H]1O2	103003123	FIGBNIDZYHAHEP-JLLWLGSASA-N	320.330	0.759	0	40	DCAB	
CN1CCC(NC(=O)CS[C@@H]2CCS(=O)(=O)C2)CC1	78473441	WWPSQZVFASYMAV-LLVKDONJSA-N	306.453	0.117	0	40	DCAB	
CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)cc2)C(=O)O1	28241795	LEUDKGFPUHLJBJ-HNNXBMFYSA-N	319.361	0.985	0	40	DCAB	in-vitro
CC[C@H]1CN(Cc2nnc(C3CC3)n2C)CCN1C[C@H](C)O	106841118	MQHLPVFJGXJCBB-JSGCOSHPSA-N	307.442	0.970	0	40	DCAB	
CCN1C(=O)C(=O)N(CC(=O)c2cc(C)ccc2OC)C1=O	58209106	VBLXPGQZNMPNAJ-UHFFFAOYSA-N	304.302	0.997	0	40	DCAB	
COC[C@H](C)NC(=O)C1=NN(c2ccc(F)cc2)[C@H](C(N)=O)C1	44908102	CNVVMRYXAXOXEK-ZANVPECISA-N	322.340	0.397	0	40	DCAB	
C[C@H]1CN(C(=O)COc2ccc(-n3cnnn3)cc2)CCO1	10857846	GMACRPZWZKSDNO-NSHDSACASA-N	303.322	0.288	0	40	DCAB	
COc1ccc(C(=O)NCCNC(=O)c2cncnc2C)cc1	65516694	ZRMSMYJUIICSHO-UHFFFAOYSA-N	314.345	0.953	0	40	DCAB	
O=C(O)COc1ccc(NC(=O)c2nccnc2C(=O)O)cc1	71282506	DZDPQGPBTIZWAV-UHFFFAOYSA-N	317.257	0.891	0	40	DCAB	
COCCNC(=O)[C@H]1CC(=O)N(c2cc(OC)ccc2OC)C1	8267067	UQASLCIYUYBBRO-NSHDSACASA-N	322.361	0.819	0	40	DCAB	
O=S(=O)(NC[C@@H]1COC2(CCCC2)O1)N1CCCCC1	95459478	FFECPCAYBSKJJT-GFCCVEGCSA-N	304.412	0.992	0	40	DCAB	
CCc1n[nH]c(=O)c(CNC(=O)NCc2ccnn2C)c1CC	95436854	QBSDRJOBCYHAIA-UHFFFAOYSA-N	318.381	0.628	0	40	DCAB	
CCn1c(=O)cc(N2CC[C@H](CNc3ccccn3)C2)[nH]c1=O	95997110	LPVXEEPHLGHKFN-GFCCVEGCSA-N	315.377	0.890	0	40	DCAB	
CN(C)c1cc(C(=O)N2CCN([C@@H]3CCC[C@@H]3O)CC2)ccn1	89322961	QYMHVZSJZHURSY-CABCVRRESA-N	318.421	0.819	0	40	DCAB	
CCOCCNC(=O)Cc1c(C)nc(-c2ccccn2)[nH]c1=O	75121669	UQGAUBVATPBJLF-UHFFFAOYSA-N	316.361	0.836	0	40	DCAB	
CS(=O)(=O)N1C[C@@H]2OCC(=O)N(Cc3ccccc3)[C@@H]2C1	67897443	GQWWFXRFSODPIS-OLZOCXBDSA-N	310.375	0.058	0	40	DCAB	biogenic,in-vitro
CC(=O)NCCCOC(=O)[C@@H]1CCCN1C(=O)c1ccco1	78442868	CYWFPOUDPVUNNP-LBPRGKRZSA-N	308.334	0.954	0	40	DCAB	
O=C(O)CCNS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2	32917803	CVRRJYCKLIYHFW-UHFFFAOYSA-N	312.347	0.714	0	40	DCAB	
CC(C)(O)C(C)(C)OB(O)c1ccc(N2CCOCC2)nc1	199349795	IYHRUPGSPPOKOG-UHFFFAOYSA-N	308.187	0.172	0	40	DCAB	
CN(C)CC(=O)N1CC[C@@]2(C[C@@H](Oc3cccnc3)CO2)C1	96072519	ATAAXPFOLVMUFV-GDBMZVCRSA-N	305.378	0.782	0	40	DCAB	
Cc1nnc(C[C@@H]2OC[C@H]3CN(Cc4cnn(C)c4)CC[C@@H]23)[nH]1	96215401	ILZNWWACULCEKT-KFWWJZLASA-N	316.409	0.926	0	40	DCAB	
COCCNC(=O)[C@H]1OCC(=O)N(C)[C@H]1c1ccc(C)cc1	96181496	HGYPQANGMMRGMJ-GJZGRUSLSA-N	306.362	0.656	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CC[C@@H]3NC(=O)CC[C@@H]32)cc1	96064660	CFISWKPTJCKBLZ-STQMWFEESA-N	310.375	0.737	0	40	DCAB	
Cc1ccccc1S(=O)(=O)N1C[C@@H]2CNC(=O)[C@@H](C)[C@@H]2C1	96043661	WNSIVSLNBQFZGN-AVGNSLFASA-N	308.403	0.998	0	40	DCAB	
CC(C)(NC(=O)c1ccc(F)cc1)C(=O)N[C@@H]1CC[C@@H](O)[C@@H]1O	257325720	WUDJYCZITRRNJW-JHJVBQTASA-N	324.352	0.335	0	40	DCAB	
CC(=O)N1CCN(Cc2cccc(C)n2)C[C@H](C(=O)N(C)C)C1	257292925	QNMHKVSXHGTACJ-HNNXBMFYSA-N	318.421	0.759	0	40	DCAB	
CN[C@H]1CC2(CCN(S(=O)(=O)C(C)C)CC2)OC[C@]1(C)O	257307570	SZGTZRIUANHFSR-STQMWFEESA-N	320.455	0.319	0	40	DCAB	
CC1(C)CNC(=O)[C@@H]1NS(=O)(=O)CCc1ccccc1F	585094121	CWQKEOAJXHBKHJ-LBPRGKRZSA-N	314.382	0.812	0	40	DCAB	
C[C@H]1CN(C(=O)Cn2nnn(-c3cccs3)c2=O)[C@@H](C)CO1	45525254	OIKGQVBBEHXMTR-UWVGGRQHSA-N	323.378	0.126	0	40	DCAB	
Cn1cc(CN[C@@H]2CS(=O)(=O)C[C@@H]2N2CCCCC2)cn1	69620170	ALNJXDMZEDWIBV-KGLIPLIRSA-N	312.439	0.161	0	40	DCAB	
CN(CCO)C[C@@H]1COCCN1C(=O)c1ccc2c(c1)OCO2	85469859	XITVETHKDNPRPB-CYBMUJFWSA-N	322.361	0.180	0	40	DCAB	
COC(=O)c1ccc(OC(=O)CCN2C(=O)CCC2=O)cc1	15580355	GXHNKSUFQXRRFM-UHFFFAOYSA-N	305.286	0.918	0	40	DCAB	
COc1ccc(CC(=O)N[C@@H]2C[C@H](O)[C@H](CO)C2)cc1OC	107286799	XWIMUYQFZPMMGW-AVGNSLFASA-N	309.362	0.494	0	40	DCAB	
COCCNC(=O)NCC1CCN(c2ncc(F)cn2)CC1	252478356	AKADXBJNLJRYDM-UHFFFAOYSA-N	311.361	0.778	0	40	DCAB	
Cc1cc(C)cc(NC(=O)C[C@H](C(=O)O)N2CCNCC2)c1	22466439	MHHQABMPWPCNJD-CQSZACIVSA-N	305.378	0.990	0	40	DCAB	
CN(C)c1cc(N2CCN(c3ccn4nccc4n3)CC2)ncn1	1889134452	OBVOGDUXDDCPHI-UHFFFAOYSA-N	324.392	0.912	0	40	DCAB	
Cc1cccc(C(=O)N2CC[C@]3(COCC(=O)N(C)C3)C2)n1	2037985150	YYVRRUOENYBYDU-MRXNPFEDSA-N	303.362	0.711	0	40	DCAB	
O=C(NC1CCC1)[C@@H]1CN(C(=O)c2cc[nH]n2)C[C@H]2OCC[C@H]21	1565548970	NDUFMOBJARKGJZ-OUCADQQQSA-N	318.377	0.556	0	40	DCAB	
COCC(=O)N1CC[C@H]2[C@@H](CC1)OCCN2Cc1ccncc1	2055729813	OZIACXPVRBTSEY-JKSUJKDBSA-N	319.405	0.920	0	40	DCAB	
CNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1	285913	WUHKMFYTRVQVAD-UHFFFAOYSA-N	317.324	0.663	0	40	DCAB	
CN(Cc1ccccc1N1CCCC1)C(=O)Cn1cnnn1	52398389	JJRPONQOBRJSEW-UHFFFAOYSA-N	300.366	0.932	0	40	DCAB	
Cn1c(N)c(C(=O)CSc2ccc(F)cc2)c(=O)n(C)c1=O	3532062	IOPGQBOSYGIBRA-UHFFFAOYSA-N	323.349	0.780	0	40	DCAB	
COc1ccc(C(=O)NC(=S)Nc2nnn(C)n2)cc1OC	8053544	SBJMJCAGLHFGLB-UHFFFAOYSA-N	322.350	0.354	0	40	DCAB	
O=C(NCCN1CCOCC1)c1ccc2c(c1)OCCCO2	47340088	INEROROBOXWRHJ-UHFFFAOYSA-N	306.362	0.910	0	40	DCAB	
O=C(Cn1c(=O)[nH]c(=O)c2ccccc21)NC(C1CC1)C1CC1	22990033	MRDABPDJAQIWNQ-UHFFFAOYSA-N	313.357	0.995	0	40	DCAB	
CCOC(=O)CN1C(=O)CN(C(=O)c2ccccc2)C1=S	9833252	NWIKCRZEBAGJSF-UHFFFAOYSA-N	306.343	0.819	0	40	DCAB	
CCN1C(=O)C[C@@H](N2CCN(c3ccc(O)cc3)CC2)C1=O	102845738	CISBHSPZJXVBSQ-CQSZACIVSA-N	303.362	0.662	0	40	DCAB	
NS(=O)(=O)Cc1ccc(CNC(=O)c2ccncc2)cc1	24609938	AGGQEISXVNZFHP-UHFFFAOYSA-N	305.359	0.800	0	40	DCAB	
CC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC(=O)Cn1ccc(=O)[nH]c1=O)C2	107310090	XTIWHEFXUKDUFS-MMPTUQATSA-N	305.378	0.868	0	40	DCAB	
C[C@@H](Cn1cccn1)NS(=O)(=O)c1ccc(C(=O)O)cc1	35275763	TUEIPMHTDAGGRN-JTQLQIEISA-N	309.347	0.948	0	40	DCAB	
NC(=O)c1cccnc1N1CCN(C(=O)c2ccoc2)CC1	26715848	GDJQHUZHPGNZBW-UHFFFAOYSA-N	300.318	0.736	0	40	DCAB	
O=C(Nc1cccnc1N1CCCC1)N[C@H]1CCS(=O)(=O)C1	44952050	CBEOELBYQCJFEA-NSHDSACASA-N	324.406	0.990	0	40	DCAB	
CC(C)C[C@H](NC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)O	2545144	KYHBJUCZZYAJIQ-LBPRGKRZSA-N	318.329	0.898	0	40	DCAB	
CCN1C(=O)C(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O	3405872	IAMHUUBOAGSQIT-UHFFFAOYSA-N	315.329	0.382	0	40	DCAB	
Cc1noc(CN2c3ccc(S(N)(=O)=O)cc3C[C@@H]2C)n1	27893775	JEMMWJXJROSVCH-QMMMGPOBSA-N	308.363	0.977	0	40	DCAB	
CN(CN1C(=O)c2ccccc2C1=O)[C@@H]1CCS(=O)(=O)C1	14167540	PFFOFLNHQZLTRY-SNVBAGLBSA-N	308.359	0.359	0	40	DCAB	
CC(=O)NCCNC(=O)CN1CCC[C@@H]1Cn1nc(C)cc1C	70003737	UDTNPPAKJLWTIG-OAHLLOKOSA-N	321.425	0.217	0	40	DCAB	
C[C@@H]1CN(C(=O)C2(S(C)(=O)=O)CCCC2)C[C@H]1N(C)C	78896475	JQOSDVFQIFTQME-VXGBXAGGSA-N	302.440	0.752	0	40	DCAB	
COC(=O)CC(C)(C)CC(=O)N(C)[C@H]1CCS(=O)(=O)C1	95451407	HDFMMXOGRUASFM-JTQLQIEISA-N	305.396	0.611	0	40	DCAB	
O=C1NC[C@@H](C(=O)NC2CCN(Cc3ccc(F)cc3)CC2)N1	89787633	GDURXOQQHBPWGF-AWEZNQCLSA-N	320.368	0.588	0	40	DCAB	
CC1CCC(O)(CN2CCN(CCS(C)(=O)=O)CC2)CC1	89934203	RSIJLORFKFHIRQ-UHFFFAOYSA-N	318.483	0.590	0	40	DCAB	
COC(=O)CCNC(=O)CCCn1nnc2ccccc2c1=O	32102789	NZDCPVJQKCRPRC-UHFFFAOYSA-N	318.333	0.251	0	40	DCAB	
CNC(=O)NC[C@@H]1CN(Cc2cccc(C(=O)O)c2)CCO1	530207594	RGBPDNUJDUGLSF-CYBMUJFWSA-N	307.350	0.515	0	40	DCAB	
CN1CCN(C(=O)[C@@H]2OCC(=O)N(C)[C@H]2c2ccccc2)CC1	72237999	FBZJHPOYFFZLAQ-JKSUJKDBSA-N	317.389	0.359	0	40	DCAB	
COC1(C(=O)NC2CCN([C@@H]3CCN(C)C3=O)CC2)CCCC1	566137501	RWJHXZFGXGSQNN-CQSZACIVSA-N	323.437	0.757	0	40	DCAB	
C[C@@H]([C@H](C)S(C)(=O)=O)N(C)CC(=O)N(C)Cc1ccco1	79100392	LTRRBBIPDHUVDD-RYUDHWBXSA-N	316.423	0.991	0	40	DCAB	
Cc1cc(NC(=O)Cc2noc(C(=O)NC(C)(C)CO)n2)no1	40286915	NBOAVWNBGBJFCX-UHFFFAOYSA-N	323.309	0.048	0	40	DCAB	
COCCN1C[C@H]2OCC(=O)N(Cc3cccc(F)c3)[C@@H]2C1	96081653	IOTJLZXXBBGKMF-HUUCEWRRSA-N	308.353	0.884	0	40	DCAB	
CCCC(=O)N1CCc2c(CNS(C)(=O)=O)cncc2C1	96189487	VWRWJKGOBRFVHT-UHFFFAOYSA-N	311.407	0.816	0	40	DCAB	
COCC(=O)N1Cc2cn(C)nc2[C@H](COc2cccnc2)C1	96198035	ZMKDIOCUUXEOFT-ZDUSSCGKSA-N	316.361	0.966	0	40	DCAB	
CN(C)CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)N1CCCC1	96083138	OVIONMUQSQHXSH-ZIAGYGMSSA-N	308.426	0.829	0	40	DCAB	
Cn1nnnc1COc1ccc(CC(=O)N2CCOCC2)cc1	96101404	GIJSOKZIFYVODL-UHFFFAOYSA-N	317.349	0.190	0	40	DCAB	
CC(=O)NCC(=O)N1CC[C@H]2[C@@H]1CCC(=O)N2c1ccccc1	96186450	CUOQWTKRYOKUOC-GJZGRUSLSA-N	315.373	0.919	0	40	DCAB	
O=C(c1ccnnc1)N1CC[C@H]2[C@@H]1CC(=O)N2c1cccnc1	96081339	WBBYFBBWFJBIGK-KBPBESRZSA-N	309.329	0.892	0	40	DCAB	
C[C@H](O)C(=O)N[C@H](Cc1ccccc1)C(=O)O[C@H](C)C(=O)O	248322230	VXOYTAOAYPXHKM-HOSYDEDBSA-N	309.318	0.111	0	40	DCAB	
O=C([C@H]1CN(c2ccc(F)cc2)CCN1)N1CCC(CO)CC1	257220406	DKSDUDYRAPLNCG-MRXNPFEDSA-N	321.396	0.835	0	40	DCAB	
Cc1cc(C)nc([C@H]2CN(S(=O)(=O)c3cn[nH]c3)CCO2)n1	257292461	QLOGVHULCXBIBE-GFCCVEGCSA-N	323.378	0.579	0	40	DCAB	
CN(C(=O)c1cnccn1)[C@@H]1CCC[C@@H](N2CCCC2)[C@@H]1O	257337996	YVJHIIHWZOQWDU-RBSFLKMASA-N	304.394	0.926	0	40	DCAB	
CCOc1ccccc1CN1CCN(C(C)=O)C[C@@H](C(N)=O)C1	257243136	IFPNGWSKDBHBDJ-HNNXBMFYSA-N	319.405	0.851	0	40	DCAB	
Cc1ccc(C(=O)N(C)[C@@H]2CC[C@@H](N3CCOCC3)[C@@H]2O)cn1	257324892	WQQKTLQZNYUCON-BZUAXINKSA-N	319.405	0.686	0	40	DCAB	
CC(=O)NCc1ccnc([C@H]2CCCN2C(=O)CN(C)C)n1	257223215	DWKFCQCOSFAINS-CYBMUJFWSA-N	305.382	0.338	0	40	DCAB	
CNC(=O)CC[C@@]1(O)CCCN(C(=O)Cn2ccnc2C)C1	585275806	AITSIIFBMWZAGN-HNNXBMFYSA-N	308.382	0.071	0	40	DCAB	
COC1CCN(C(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)CC1	53885615	HAEXNWPQINBIKD-HNNXBMFYSA-N	309.366	0.344	0	40	DCAB	
CC1(C)CCc2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C1	1548449082	DNADRFRYQOIRGW-JTQLQIEISA-N	314.411	0.583	0	40	DCAB	
O=C1CN2CCN(C(=O)C3CC3)C[C@@H]2COc2ccccc2N1	1772594652	DCXGNFYSYHVDIN-CYBMUJFWSA-N	315.373	0.940	0	40	DCAB	
Cc1ccc(Cn2c(NN)nc3c2c(=O)[nH]c(=O)n3C)cc1	12558755	MRNAAEBZBXPEMD-UHFFFAOYSA-N	300.322	0.066	0	40	DCAB	
Cc1c(O)nc2nnc(SCC(=O)N3CCOCC3)n2c1C	4250365	QXMUWIHCTJAOCY-UHFFFAOYSA-N	323.378	0.398	0	40	DCAB	
Cc1cc(O)nc(N2CCC(NC(=O)c3cnc[nH]3)CC2)n1	238881261	PHTWXPZUNGGOBF-UHFFFAOYSA-N	302.338	0.613	0	40	DCAB	
COC1(CC(=O)N2CCC3(CC2)OCC(=O)N[C@H]3C)CCC1	1565551553	HKRIPDLYJAKWSJ-LBPRGKRZSA-N	310.394	0.842	0	40	DCAB	
COC(=O)c1ccc(C(=O)NC[C@H]2CCS(=O)(=O)C2)cc1	42383442	QPHNAFLDZBBEHU-SNVBAGLBSA-N	311.359	0.638	0	40	DCAB	
Cc1noc(C)c1CS(=O)(=O)[C@H](C)C(=O)N1CCOCC1	40528404	UHZYBVIHWDWYKB-LLVKDONJSA-N	316.379	0.454	0	40	DCAB	
Cc1c(NC(=O)COCC(=O)O)c(=O)n(-c2ccccc2)n1C	267424	FUQYZTMGDUSTBK-UHFFFAOYSA-N	319.317	0.524	0	40	DCAB	
CCc1nc2n(n1)C[C@H](NC[C@H](O)COC[C@@H]1CCCO1)CC2	69895050	FCAQUUAXCUOSSW-RDBSUJKOSA-N	324.425	0.301	0	40	DCAB	
O=C(CN1CCS(=O)(=O)CC1)N1CC[C@H](c2ccccc2)C1	71844151	HNJCXOHUKXNPGJ-HNNXBMFYSA-N	322.430	0.733	0	40	DCAB	
COc1cccc(C(=O)O[C@@H](C)C(=O)NC(=O)NC2CC2)c1O	21976021	BMTWCJMNPKIPSE-QMMMGPOBSA-N	322.317	0.934	0	40	DCAB	
Cc1cc(CN2CCN(C(=O)NC[C@H]3CCOC3)CC2)on1	47067926	KSBPWRMPKUKDGR-CYBMUJFWSA-N	308.382	0.847	0	40	DCAB	
NS(=O)(=O)c1ccc(CNC(=O)NCc2ccccn2)cc1	53249651	UJPOITYCANRJRO-UHFFFAOYSA-N	320.374	0.728	0	40	DCAB	
CC(C)N1C[C@H](NC(=O)NC[C@H](C)Cn2cccn2)CC1=O	72293214	QRGLDEYEGVXLIJ-QWHCGFSZSA-N	307.398	0.828	0	40	DCAB	
CNC(=O)CN1CCC(NC(=O)Cc2c(C)noc2C)CC1	25230632	ULZCZJDDIUUAKY-UHFFFAOYSA-N	308.382	0.161	0	40	DCAB	
Cc1nc2ccc(Cl)cc2cc1C(=O)NC(C(N)=O)C(N)=O	44389513	XWQFRWVBZFDVOJ-UHFFFAOYSA-N	320.736	0.266	0	40	DCAB	
Cc1cc(C)cc(OCC(=O)NC[C@@H](O)CN2CCOCC2)c1	12973494	OPLPKQWFQDZDQG-OAHLLOKOSA-N	322.405	0.492	0	40	DCAB	
CS(=O)(=O)N1CCC(NC(=O)c2n[nH]c3ccccc23)CC1	65593281	SZMBUDSICMSQII-UHFFFAOYSA-N	322.390	0.717	0	40	DCAB	
CCNC(=O)NC(=O)CSc1nnc(-c2ccco2)n1N	4538077	PRIDWTYIXRUDAS-UHFFFAOYSA-N	310.339	0.190	0	40	DCAB	
O=S1(=O)CC[C@H](Nc2ccc3nnc(C(F)(F)F)n3n2)C1	14220328	YXRZMCGXQNANGM-LURJTMIESA-N	321.284	0.742	0	40	DCAB	
CCN(CC)S(=O)(=O)c1ccc(SCC(=O)NC)nc1	7051801	UKIYIDHSFDDUBS-UHFFFAOYSA-N	317.436	0.950	0	40	DCAB	
CCNC(=O)[C@@H](C)NC(=O)CCn1c(=O)oc2ccccc21	7648879	KODDDEPQCVRUEA-SNVBAGLBSA-N	305.334	0.625	0	40	DCAB	
NS(=O)(=O)c1ccc(OCCOC(=O)c2ccccn2)cc1	8132230	ACPFLVYJTPASRF-UHFFFAOYSA-N	322.342	0.965	0	40	DCAB	
CCc1cc(=O)[nH]c(Cn2nc(C(F)(F)F)ccc2=O)n1	95974163	ZCHLJMLOKMKDOE-UHFFFAOYSA-N	300.240	0.956	0	40	DCAB	
COc1ccc(OC)c([C@@H](O)CNC(=O)NCc2cc[nH]n2)c1	89432541	ZSLAURBMKZAXRU-ZDUSSCGKSA-N	320.349	0.960	0	40	DCAB	
CC[C@H](CO)NC(=O)NCc1ccc(N2CCN(C)CC2)nc1	89943596	UPBNGEYCRWBXKP-CQSZACIVSA-N	321.425	0.404	0	40	DCAB	
COCCCNC(=O)[C@H](CC(N)=O)NC(=O)Oc1ccccc1	408999826	SHINIRSRXJGVNO-LBPRGKRZSA-N	323.349	0.172	0	40	DCAB	
O=C(C1CC1)N1C[C@@H]2OCC(=O)N(Cc3ccccn3)[C@@H]2C1	67897516	NBAQNBWVPAHNIP-KGLIPLIRSA-N	301.346	0.430	0	40	DCAB	biogenic,in-vitro
O=C(O)[C@H](Cc1c[nH]c2ncccc12)NC(=O)N1CCOCC1	547545389	SSXKLIYTVRUUOD-LBPRGKRZSA-N	318.333	0.600	0	40	DCAB	
COCCCNC(=O)[C@H]1OCC(=O)N(C)[C@@H]1c1cccc(F)c1	72241754	PBFZHCPCSPGFSA-CABCVRRESA-N	324.352	0.877	0	40	DCAB	
COc1ncc(C2=NO[C@](C)(C(=O)N3CCOCC3)C2)cn1	226082757	HOPNQESHZSXGSJ-AWEZNQCLSA-N	306.322	0.227	0	40	DCAB	
C[C@H]1CN(S(C)(=O)=O)[C@@H](C)CN1CCOCC(F)F	225549687	UGSFSHPVKNYFKE-UWVGGRQHSA-N	300.371	0.622	0	40	DCAB	
Cc1noc(CCNC(=O)CN2C(=O)c3ccccc3C2=O)n1	225527570	JZEHHCYMRDCEJK-UHFFFAOYSA-N	314.301	0.333	0	40	DCAB	
COCC(=O)NC[C@H]1CCC[C@]2(CCN(c3ncccn3)C2)O1	96206743	GOPCBUWAQCLSHX-CZUORRHYSA-N	320.393	0.757	0	40	DCAB	
CN1CCN(CCO)C(=O)C12CCN(Cc1cccs1)CC2	96230091	INZDMYVHZMVQMV-UHFFFAOYSA-N	323.462	0.849	0	40	DCAB	
CN1CCN(C(=O)[C@H]2CC[C@@H]3[C@@H](CCN3CC3CC3)O2)CC1	96057511	GKUUZUXIAGBEDR-BZUAXINKSA-N	307.438	0.792	0	40	DCAB	
CN(C)c1ncccc1O[C@@H]1CCN(S(=O)(=O)N(C)C)C1	252509079	YCCOAFVIDOUDKW-LLVKDONJSA-N	314.411	0.407	0	40	DCAB	
Cc1nccn1CC(=O)N1CCO[C@H](CCc2ccncn2)C1	257340968	ZIHLAWHJNQLBTE-OAHLLOKOSA-N	315.377	0.842	0	40	DCAB	
COc1cccc(CC(=O)N2C[C@@H](O)[C@H](N3CCOCC3)C2)c1	257282093	OSHTVRXLPABVBS-HZPDHXFCSA-N	320.389	0.142	0	40	DCAB	
CNC(=O)[C@H]1CN(C(C)C)CCN1C(=O)c1ccc(C)nc1	257316447	VFPPNWLFSHEHBK-CQSZACIVSA-N	304.394	0.671	0	40	DCAB	
Cc1cc(O)nc([C@@H]2CN(CC(=O)N3CCCCC3)CCO2)n1	257300102	RSXUSEDAPRUULQ-ZDUSSCGKSA-N	320.393	0.876	0	40	DCAB	
COc1ncccc1C(=O)N1Cc2ccnn2CC[C@@H]1CO	585098050	SRCZVSJUEDHZFD-GFCCVEGCSA-N	302.334	0.694	0	40	DCAB	
COC[C@]1(CC(N)=O)CCCN1C(=O)Cn1ccc(C2CC2)n1	585279682	XFTLYYPPUHGZAL-MRXNPFEDSA-N	320.393	0.644	0	40	DCAB	
CC[C@H]1CN(CC(=O)Nc2cc(C)nn2C)CCN1CCOC	69842232	KWTREASHLPZKOX-AWEZNQCLSA-N	323.441	0.710	0	40	DCAB	
Cc1ccc(C)c(S(=O)(=O)CCN2CCNC(=O)CC2)c1	73698158	LNTDTNCLNZWMGY-UHFFFAOYSA-N	310.419	0.899	0	40	DCAB	
Cn1nc(C(=O)Nc2ccc(Cn3cncn3)cc2)ccc1=O	19288521	FMNRXIGDOXFFKM-UHFFFAOYSA-N	310.317	0.672	0	40	DCAB	
CCc1cnc(N2CCO[C@@H](C(=O)N3CCOCC3)C2)nc1	1888853204	SHKOHVPLVCXMMH-CYBMUJFWSA-N	306.366	0.103	0	40	DCAB	
CONC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)noc2C)C1	36728690	DLWVKCRBAMNBQX-SNVBAGLBSA-N	317.367	0.370	0	40	DCAB	
O=C(NCC1CC1)[C@@H]1C[C@@H]2CCN(C(=O)C3CC(O)C3)C[C@@H]2O1	1565549582	ZZVDKIUISQIIIC-IIZVFWCOSA-N	322.405	0.290	0	40	DCAB	
CCOCC(=O)NC[C@@H]1CN(c2ccc3c(c2)OCO3)C(=O)O1	9120839	KOAVXEJLZOPUML-LLVKDONJSA-N	322.317	0.893	0	40	DCAB	
C[C@H](Oc1ccccc1)C(=O)N1CC(N2C(=O)[C@@H]3C[C@H]3C2=O)C1	585387461	RQKRIMYJUXCZKU-ZLKJLUDKSA-N	314.341	0.670	0	40	DCAB	
C[C@H]1C[C@H]1CNC(=O)Cn1cc(Br)c(=O)[nH]c1=O	32384707	RHAZONHAUMRLMD-BQBZGAKWSA-N	316.155	0.071	0	40	DCAB	
Cc1cccc(OC[C@H](O)CN[C@@H]2CCc3ncnn3C2)c1	69740508	YNJAVRCAYRPNFY-ZIAGYGMSSA-N	302.378	0.931	0	40	DCAB	
C1CNC(SCCOCCOCCSC2=NCCN2)=N1	1680762	LVVNXEJGLLYPQJ-UHFFFAOYSA-N	318.468	0.404	0	40	DCAB	
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C)C(N)=O	3010465	OXKVPIHNMCQPAF-AEJSXWLSSA-N	301.387	0.916	0	40	DCAB	
CCOC(=O)[C@H]1C[C@@H](CN2C(=O)c3ccccc3C2=O)OC1=O	4410914	NXUPFKOOJSNJCJ-JOYOIKCWSA-N	317.297	0.777	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)CCNC(=O)C2CCCC2)C[C@H](C)O1	32914989	HVSUHQJQXRLIIG-RYUDHWBXSA-N	318.439	0.732	0	40	DCAB	
O=C(Cn1nc(-c2cccs2)oc1=O)NC[C@H]1CCCO1	52796555	GIABKEZPEPFBOV-SECBINFHSA-N	309.347	0.860	0	40	DCAB	
NS(=O)(=O)CCNC(=O)[C@H]1C[C@@H]1c1c(F)cccc1Cl	76020021	UQVNCEPQTHCPNG-YUMQZZPRSA-N	320.773	0.987	0	40	DCAB	
O=S1(=O)C[C@@H](O)[C@@H](N(Cc2ccccn2)Cc2ccco2)C1	108373901	NOADNOYAQSYCAU-LSDHHAIUSA-N	322.386	0.835	0	40	DCAB	
COC[C@H](C)NC(=O)C1CCN(c2ccc3nncn3n2)CC1	28096327	LVOKILKZFOMGOX-NSHDSACASA-N	318.381	0.492	0	40	DCAB	
O=C(c1ccccn1)N1CCC[C@H](C(=O)N2CCOCC2)C1	48333372	NTDSWMPRLBTYIF-ZDUSSCGKSA-N	303.362	0.793	0	40	DCAB	
COC(=O)c1sccc1S(=O)(=O)N1CCC[C@H]1C(N)=O	12934295	JWLSEXWRMHYYCG-ZETCQYMHSA-N	318.376	0.173	0	40	DCAB	
c1ccc(-n2nnnc2CN2CCN(c3ncccn3)CC2)cc1	14138078	ATLDJKUXJOHKFW-UHFFFAOYSA-N	322.376	0.775	0	40	DCAB	
COCCN1CC2=C(C1=O)[C@H](c1ccc(OC)cc1)NC(=O)N2	4854730	QAEXYLPVRXDHER-AWEZNQCLSA-N	317.345	0.792	0	40	DCAB	
CCCn1c(NCCN(CC)CC)nc2c1c(O)nc(=O)n2C	19525994	AJKDZPLHPRQBSJ-UHFFFAOYSA-N	322.413	0.999	0	40	DCAB	biogenic
CCc1noc([C@H](C)N2CCC[C@H](CNS(N)(=O)=O)C2)n1	69369041	FGKKNWSUNYYHAX-VHSXEESVSA-N	317.415	0.198	0	40	DCAB	
Cn1cc(/C=c2/s/c(=C/C(=O)C(C)(C)C)n(C)c2=O)cn1	96837128	YZMCKYSCXOBTBY-NBPRNCBBSA-N	305.403	0.405	0	40	DCAB	
CCCCn1nnnc1CN1CCO[C@H](c2nc(C)n[nH]2)C1	72300115	DYUGCBSWUQNUIV-NSHDSACASA-N	306.374	0.473	0	40	DCAB	
COC(=O)c1nc(NC(=O)c2ccn3nnnc3c2)sc1C	95478981	PIRHSSAVWZQAMK-UHFFFAOYSA-N	318.318	0.928	0	40	DCAB	
Cc1cc(NC(=O)Cn2c(C)nn(C(C)(C)C)c2=O)n(C)n1	95997489	QFUXBYDAIFOIHL-UHFFFAOYSA-N	306.370	0.789	0	40	DCAB	
CCOC[C@@H]1CCS(=O)(=O)C12CN(C(=O)[C@H]1C[C@H]1C)C2	306140881	VFZDAKVWGSTIKR-WOPDTQHZSA-N	301.408	0.695	0	40	DCAB	
Cc1nc(Nc2nnc(C)s2)cc(C2CN(CC(N)=O)C2)n1	72383094	FYDZZNUQYOGXIS-UHFFFAOYSA-N	319.394	0.573	0	40	DCAB	
O=C(CCNC(=O)c1cnccn1)NC[C@@H]1C[C@@H]2C=C[C@H]1C2	72405498	PVMQSFUNNGUIBW-AGIUHOORSA-N	300.362	0.925	0	40	DCAB	
CCCCNS(=O)(=O)c1ccc(NCCO)c(C(=O)O)c1	217549836	KKBKIKQMMWWCJU-UHFFFAOYSA-N	316.379	0.867	0	40	DCAB	
C[C@@H](O)CNS(=O)(=O)CC1CN(C(=O)c2ccccc2)C1	521398247	IGXNZCXCTXDFGJ-LLVKDONJSA-N	312.391	0.059	0	40	DCAB	
CCn1cnnc1CNC(=O)[C@@]1(N)CCc2c(OC)cccc21	1578359531	OCGDHYFNJRACDB-MRXNPFEDSA-N	315.377	0.723	0	40	DCAB	
COCCNC(=O)CN(Cc1ccc(C)cc1)S(C)(=O)=O	224089663	LMBUFHLASSGSFL-UHFFFAOYSA-N	314.407	0.519	0	40	DCAB	
Cc1cnn(CCN2CCN(c3ccnc(N(C)C)n3)CC2)c1	332137634	MGGYNMWACORLKO-UHFFFAOYSA-N	315.425	0.870	0	40	DCAB	
CCN1Cc2c(C(=O)NC)ncn2-c2ccccc2S1(=O)=O	96266126	ZGSRSUOZFIOPRX-UHFFFAOYSA-N	320.374	0.756	0	40	DCAB	
Cn1cc(N2C[C@@H]3CN(Cc4nccs4)C[C@@H]3C2=O)cn1	96053667	QRJBSVMMUXMBRG-JQWIXIFHSA-N	303.391	0.971	0	40	DCAB	
COCCN1CCO[C@@H]2CCN(C(=O)c3ccc[nH]3)CC[C@@H]21	96082200	HSGYAVCDYYRATL-LSDHHAIUSA-N	307.394	0.967	0	40	DCAB	
CN1CCC[C@@](C)(C(=O)N2CC[C@@](O)(CN3CCCC3)C2)C1	257243510	IHILWRBKLDRXBH-IAGOWNOFSA-N	309.454	0.778	0	40	DCAB	
CC(C)C(=O)N1C[C@H](O)C[C@@H](NC(=O)OC(C)(C)C)[C@H](O)C1	257324139	WNIKQZCISFMKBL-IJLUTSLNSA-N	316.398	0.490	0	40	DCAB	
Cc1nonc1CC(=O)N[C@@H]1CC[C@@H](Oc2cccnc2)[C@@H]1O	257312384	UNSCZPHHQHULES-UXIGCNINSA-N	318.333	0.403	0	40	DCAB	
CNC(=O)CCc1cc(C)nc([C@H]2CCCN2C(=O)CN)n1	257251929	JSWJXXXGGKIALU-GFCCVEGCSA-N	305.382	0.086	0	40	DCAB	
COCCn1ccc(C(=O)N2CC3(C[C@@H](OC)CS3)C2)n1	575403656	JLUOFTIZHNRYFD-LLVKDONJSA-N	311.407	0.876	0	40	DCAB	
c1cc2nnnn2nc1N1CCC(c2nnc3n2CCC3)CC1	47253292	OQPQXROSVWAWMK-UHFFFAOYSA-N	311.353	0.441	0	40	DCAB	
COC[C@H](C)NC(=O)Cn1c(=O)ncn1-c1cc(C)ccc1C	92276879	DYQHYZLSSLTPIQ-ZDUSSCGKSA-N	318.377	0.802	0	40	DCAB	
CNC(=O)c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1F	5855822	AUEIOPXLEWSKBS-JTQLQIEISA-N	309.297	0.647	0	40	DCAB	
Cn1c(SCc2ccccn2)nc2c1c(=O)[nH]c(=O)n2C	13152291	XWHMVHVPQOZYTB-UHFFFAOYSA-N	303.347	0.648	0	40	DCAB	
O=C1[C@@H]2[C@@H]3C[C@@H]([C@H](O)[C@H]3O)[C@H]2C(=O)N1c1ccc(Cl)cc1	16428018	YVRFAOHIQMOIAQ-ISFYIQIJSA-N	307.733	0.817	0	40	DCAB	
Cn1ccc(NC(=O)CN2CCN(c3nccs3)CC2)n1	19658925	XMNGDMIGARPWNM-UHFFFAOYSA-N	306.395	0.637	0	40	DCAB	
O=c1[nH]c2ccc(NC(=S)NCCN3CCOCC3)cc2[nH]1	25228311	GWBWBYNIASEAJX-UHFFFAOYSA-N	321.406	0.475	0	40	DCAB	
CCN1C(=O)CC[C@H]1c1nc(CNC(=O)c2ccno2)no1	1775963864	HEXDSBRZJGUSFJ-QMMMGPOBSA-N	305.294	0.671	0	40	DCAB	biogenic,in-vitro
CNC(=O)[C@]1(n2cccn2)CCCN(Cc2cc(C)nn2C)C1	2055772701	RKGXNYDADGVJNR-INIZCTEOSA-N	316.409	0.662	0	40	DCAB	
C[C@](O)(CNC(=O)N1CCNC1=O)c1ccc2c(c1)OCO2	206704117	AHQMOIFEWBBGOH-AWEZNQCLSA-N	307.306	0.358	0	40	DCAB	
CCOc1cc(C=O)ccc1OCCN1CCN(CCO)CC1	20131576	AWHQGXARMSWALY-UHFFFAOYSA-N	322.405	0.887	0	40	DCAB	
NC(=O)[C@@H]1CC(C(=O)NC2=NCCS2)=NN1c1ccccc1	30656239	PSRDQOKYJZMQKB-NSHDSACASA-N	317.374	0.326	0	40	DCAB	
CS(=O)(=O)N1CCC(C(=O)Nc2nnc3ccccn23)CC1	31737910	DEFAAFRHTMDGLM-UHFFFAOYSA-N	323.378	0.339	0	40	DCAB	
Cc1noc(COC(=O)Cn2c(=O)c(=O)[nH]c3ccccc32)n1	40549153	DAWDPTNFMJSDLG-UHFFFAOYSA-N	316.273	0.125	0	40	DCAB	
C[C@@H](C(=O)NC(N)=O)N1C(=O)N[C@@](C)(c2ccccc2)C1=O	2645851	RHUOAINZKRSBII-RTHLEPHNSA-N	304.306	0.037	0	40	DCAB	
COC(=O)C1=[N+]([O-])O[C@H](C(=O)OC)[C@@H]1c1ccc(OC)cc1	1590410	MLHJRFGGXNOJGD-PWSUYJOCSA-N	309.274	0.390	0	40	DCAB	
CCN(CC)CCNC(=O)[C@H]1CCCN(S(C)(=O)=O)C1	2499824	CROXUDSHGJTNPN-LBPRGKRZSA-N	305.444	0.116	0	40	DCAB	
COC(=O)[C@H]1CCCCN1Cc1cc(=O)n2nc(C)sc2n1	52307184	BGSZIIDPHUVTJZ-LLVKDONJSA-N	322.390	0.987	0	40	DCAB	
COC(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)n1N	523165	NRPXYHLWOXLEKD-UHFFFAOYSA-N	324.362	0.941	0	40	DCAB	
O=C(Cn1ccc(=O)[nH]c1=O)Nc1ccc(-n2cccn2)cc1	24586944	UYMIGUWXKYGMLL-UHFFFAOYSA-N	311.301	0.361	0	40	DCAB	
CCN(C[C@@H]1CCOC1)C(=O)Cn1nnc2ccccc2c1=O	48262610	ZSNUHEZMAPNQQN-LBPRGKRZSA-N	316.361	0.677	0	40	DCAB	
Cn1cc(S(=O)(=O)N[C@](C)(C(N)=O)c2ccccc2)cn1	58265991	WFGMINUNNKHMER-ZDUSSCGKSA-N	308.363	0.099	0	40	DCAB	
C[C@H](NC(=O)CCc1ccccc1O)C(=O)N1CCOCC1	58283839	WWYCKYWZFFWLGI-LBPRGKRZSA-N	306.362	0.688	0	40	DCAB	
CCOc1ccc(C(=O)NC2CCN(CC(N)=O)CC2)cn1	45056899	JWHDDSBVKPIOSS-UHFFFAOYSA-N	306.366	0.160	0	40	DCAB	
Cc1cc(C(=O)N2CCN([C@@H](C)CN3CCOCC3)CC2)on1	91598150	WDMWMYOPWQMPRH-AWEZNQCLSA-N	322.409	0.462	0	40	DCAB	
O[C@@H](CN[C@H]1CCc2ncnn2C1)COCc1cccs1	69928609	BRSIPGVYOBQUHV-RYUDHWBXSA-N	308.407	0.822	0	40	DCAB	
Cc1csc(=O)n1CCC(=O)N(C)Cc1nnc2n1CCC2	65390735	HBFMFJUKXNMKJI-UHFFFAOYSA-N	321.406	0.805	0	40	DCAB	
O=C1C[C@H](n2nnn(-c3cccc(O)c3)c2=S)[C@H]2CO[C@@H]1O2	6667733	QDNHPNDNFFYSOS-MVWJERBFSA-N	320.330	0.759	0	40	DCAB	biogenic,in-vitro
CCOCCCNS(=O)(=O)c1ccc(C)c(C(N)=O)c1	4733119	LAOQDTQCAPZLSO-UHFFFAOYSA-N	300.380	0.799	0	40	DCAB	
COCCN1CC2=C(C1=O)[C@@H](c1ccc(OC)cc1)NC(=O)N2	4854731	QAEXYLPVRXDHER-CQSZACIVSA-N	317.345	0.792	0	40	DCAB	
OCCn1ncc2c(NCCc3nnc4ccccn34)ncnc21	97200336	JAYQVAPVOHNVJM-UHFFFAOYSA-N	324.348	0.516	0	40	DCAB	
CCOC[C@@H](O)CN1CCN(C(=O)c2ccc(CC)o2)CC1	71881995	CZRXJKCXIBHXNK-ZDUSSCGKSA-N	310.394	0.997	0	40	DCAB	
Cn1ncnc1NC(=O)NCc1cccnc1N1CCOCC1	89741196	DJNXRWJIGKITHO-UHFFFAOYSA-N	317.353	0.368	0	40	DCAB	
C[C@H](CNC(=O)Cn1nc2ccccn2c1=O)N1CCCC1	42508198	IIBVJZCMEBVVQU-GFCCVEGCSA-N	303.366	0.097	0	40	DCAB	
C[C@H](CN1CCc2ccccc2C1)NCc1noc(C(N)=O)n1	534648518	QBZKICJSRRPDQC-LLVKDONJSA-N	315.377	0.705	0	40	DCAB	
O=C(NCCN1CCCC1=O)[C@H]1CCN(c2ncccn2)C1	72352819	HOAXCRCEIACHOU-LBPRGKRZSA-N	303.366	0.042	0	40	DCAB	
CC(C)(Oc1cccc(Cl)c1)C(=O)NCCS(N)(=O)=O	79036705	HVDYKBYPTOQELJ-UHFFFAOYSA-N	320.798	0.902	0	40	DCAB	
O=C(CCNc1ncccn1)Nc1nc([C@@H]2CCCO2)n[nH]1	95478126	YWXJAODYWWCRBX-VIFPVBQESA-N	303.326	0.887	0	40	DCAB	
Cn1cc(CN2CC[C@H]3[C@H]2CCN3C(=O)c2cnn(C)c2)cn1	96083013	NEEHPTOWMNGCOM-CABCVRRESA-N	314.393	0.643	0	40	DCAB	
O=C1CO[C@]2(COCCN(CCO)C2)CN1c1ccsc1	96240254	WVSAMIMMUKNULI-AWEZNQCLSA-N	312.391	0.175	0	40	DCAB	
Cc1noc([C@H]2C[C@H]3OCC[C@H]3N(S(=O)(=O)N(C)C)C2)n1	97953663	WTSUVAVOGUJMCD-HBNTYKKESA-N	316.383	0.131	0	40	DCAB	
CCCn1nc(C)c(S(=O)(=O)CCN2CCNCC2)c1C	96524242	GOTGESBVOGTEET-UHFFFAOYSA-N	314.455	0.589	0	40	DCAB	
COCC(=O)NC[C@H]1OCCc2cn(CC3CCOCC3)nc21	96044438	ARWXUEXBCRMWGS-CQSZACIVSA-N	323.393	0.686	0	40	DCAB	
Cc1cc(C(=O)NCCC(=O)Nc2nnc(C)s2)n(C)n1	96192429	TWTPMOXPAVXKOH-UHFFFAOYSA-N	308.367	0.647	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@]1(CO)C(=O)O	242614829	PJBYOWFSPXVVHU-BZPMIXESSA-N	314.359	0.659	0	40	DCAB	
CC1(C)[C@H]2CC[C@@]1(C)[C@@H](N(CCO)CCO)[C@H]2NCCO	245241304	ZYCSCYZDDHQTMB-YXWQFLTLSA-N	300.443	0.048	0	40	DCAB	
C[C@@]12C[C@H]3CN[C@@H]1CCCC[C@@H]2N3C(=O)CN1CCOCC1	257229474	FYGLFJQITFOADC-QSJFSLAZSA-N	307.438	0.840	0	40	DCAB	
Cc1nc(C)c(CCC(=O)N(C)C[C@@H]2CCN(C)C2)c(=O)[nH]1	104499352	QYMJUMVXGUWQNE-CYBMUJFWSA-N	306.410	0.729	0	40	DCAB	
C[C@@H](CC(=O)N1CC(C(=O)N2CCN(C)CC2)C1)n1cccn1	19748712	ZTFPJNPNZJCONS-ZDUSSCGKSA-N	319.409	0.067	0	40	DCAB	
Cc1cc(C)n(-c2cc(NCCNS(C)(=O)=O)nc(C)n2)n1	23144533	QCIZDKQMJLCWNI-UHFFFAOYSA-N	324.410	0.549	0	40	DCAB	
Cc1cc(CC(=O)N2CCO[C@@]3(CCCCN(C)C3=O)C2)on1	2037984440	BKKQTUAPITVPIO-INIZCTEOSA-N	321.377	0.765	0	40	DCAB	
O=S(=O)(NC[C@]1(O)CCOC1)c1ccc(F)c(Cl)c1	178988470	GGWYFSMMGZVKKS-LLVKDONJSA-N	309.746	0.909	0	40	DCAB	
CN(C)CCN1CC[C@@]2(CCCN(C(=O)c3cc[nH]n3)C2)C1=O	1565545708	LHAYGOOUSQUPRG-MRXNPFEDSA-N	319.409	0.426	0	40	DCAB	
Cc1nc(C(=O)N2C[C@H]3CCN(S(C)(=O)=O)[C@H]3C2)cs1	1565552785	XFIDVXWXBCKKPR-KOLCDFICSA-N	315.420	0.557	0	40	DCAB	
Cc1cc(C)n2nc(S(=O)(=O)NC[C@H]3CCCO3)nc2n1	15107998	PLYSOFVUSXQBKT-SNVBAGLBSA-N	311.367	0.198	0	40	DCAB	
CCOC(=O)c1nc(N)c(=O)n(-c2ccc(C(=O)O)cc2)n1	54532	JSRKTFHQJWEAAH-UHFFFAOYSA-N	304.262	0.085	0	40	DCAB	
O=C(NCCNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1)C1CC1	20735869	JKKFOSUNFUYZCI-CYBMUJFWSA-N	315.373	0.682	0	40	DCAB	
CC(C)NC(=O)c1nc(COc2ccc(CC(N)=O)cc2)no1	20728345	WCXZYCQCXWPCDY-UHFFFAOYSA-N	318.333	0.815	0	40	DCAB	
CN(C)C(=O)[C@H]1CCCN1CCn1nc2ccccn2c1=O	32778045	UXBUNIPBHXZDQM-GFCCVEGCSA-N	303.366	0.049	0	40	DCAB	
Cn1ccnc1CN1CCN(CC(=O)N2CCCCCC2)CC1	69349443	JUYRNHKKUUMMKX-UHFFFAOYSA-N	319.453	0.940	0	40	DCAB	
Cn1nnnc1SCC(=O)NCc1cccc(C(=O)O)c1	544635	VFLKCLRFMVRDQB-UHFFFAOYSA-N	307.335	0.317	0	40	DCAB	
CCOCCCNC(=O)c1cc(S(N)(=O)=O)ccc1OC	8313670	CEUHPONBHMDPFD-UHFFFAOYSA-N	316.379	0.499	0	40	DCAB	
C[C@H]1CN(C(=O)Cc2ccc(-n3cnnn3)cc2)[C@H](C)CO1	47447347	CIGCNGKSPUBYSA-NEPJUHHUSA-N	301.350	0.841	0	40	DCAB	
CNC(=O)[C@H]1CCCN1C(=O)c1cccc(CS(C)(=O)=O)c1	104357443	BQIBUBSEGJFVNX-CYBMUJFWSA-N	324.402	0.582	0	40	DCAB	
O=C(O)CN1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1	35126640	HBRCAEUJZCSVER-UHFFFAOYSA-N	320.317	0.356	0	40	DCAB	
COc1ccc(-c2nc(CN3CCNCC3)n[nH]2)cc1OC	64875480	FEQBZOVUAPOEOU-UHFFFAOYSA-N	303.366	0.894	0	40	DCAB	
CN(CC(=O)N(C)C)Cc1cc(=O)n2cc(Cl)ccc2n1	26882402	BVRINZJLJSNUBC-UHFFFAOYSA-N	308.769	0.868	0	40	DCAB	
CC[C@]1(c2cc(OC)ccc2OC)NC(=O)N(CC(=O)O)C1=O	57842218	JZERNUJBWPCCSB-OAHLLOKOSA-N	322.317	0.946	0	40	DCAB	
CNC(=O)NC(=O)CCN1CCN(Cc2ccsc2)CC1	29964961	JLBZEENJCGYWSZ-UHFFFAOYSA-N	310.423	0.711	0	40	DCAB	
CCOC(=O)N1CCC(NC(=O)c2ccc(=O)n(C)n2)CC1	41591408	RKJIOKIQQWAYGL-UHFFFAOYSA-N	308.338	0.131	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc(S(=O)(=O)NCC2CC2)cc1	12944622	FQBKANVCXLOXLP-UHFFFAOYSA-N	318.420	0.625	0	40	DCAB	
O=C(NCCS(=O)(=O)N1CCc2ccccc21)[C@H]1CCOC1	69656297	NWTUPOHIOIPRSP-ZDUSSCGKSA-N	324.402	0.532	0	40	DCAB	
COCCNC(=O)c1ccc(CCNS(C)(=O)=O)cc1	14014696	PPTUEPSDGFORDB-UHFFFAOYSA-N	300.380	0.155	0	40	DCAB	
COCC(=O)Nc1ccc(OC)nc1N1CCN(C(C)=O)CC1	65626798	UJENSCANCOWQMU-UHFFFAOYSA-N	322.365	0.344	0	40	DCAB	
COc1ccc(C)cc1S(=O)(=O)N[C@H]1CCS(=O)(=O)C1	7667653	ALMKZVWOJNRWRQ-JTQLQIEISA-N	319.404	0.469	0	40	DCAB	
CN(C)CCNC(=O)CCNc1nc(Cl)nc2[nH]cnc12	9049391	QKYXSOZZBYSYEB-UHFFFAOYSA-N	311.777	0.486	0	40	DCAB	
O=C(NCCN1CCOCC1)[C@@H]1CC(c2ccccc2F)=NO1	19894426	RMPUUQZWZSNGFJ-HNNXBMFYSA-N	321.352	0.767	0	40	DCAB	
C[C@@H](CNc1cncc(-n2cccn2)n1)N1CCN(C)CC1	71899575	YYXCXCHTDSZKKR-ZDUSSCGKSA-N	301.398	0.710	0	40	DCAB	
C[C@@H](O)CN1CCN(C(=O)c2ccc3c(c2)OCCCO3)CC1	71871041	JLEUTOFHOGIHDA-CYBMUJFWSA-N	320.389	0.987	0	40	DCAB	
Cc1cnn(CCNCCNS(=O)(=O)c2ccccc2)c1	72253149	XAVLTGDJULGIAU-UHFFFAOYSA-N	308.407	0.760	0	40	DCAB	
CN1CCO[C@@H](CN(C(=O)[C@@H]2CCCO2)c2nccs2)C1	95402114	VVJPWRNMYJPYQS-NEPJUHHUSA-N	311.407	0.986	0	40	DCAB	
COc1ccc(CN2CCC[C@H]2CS(N)(=O)=O)cc1OC	95982903	QMYPUDUANDNCEI-LBPRGKRZSA-N	314.407	0.957	0	40	DCAB	
C[C@@H](NC(=O)NCCCN1CCCCCC1=O)c1nncn1C	89913970	QGMMVUIWVQYRRD-GFCCVEGCSA-N	322.413	0.968	0	40	DCAB	
COc1cccc(-c2cn(C)c3c(=O)n(CC(N)=O)cnc23)c1	67239531	IYKMLVJLHLWCQB-UHFFFAOYSA-N	312.329	0.896	0	40	DCAB	
O=C(N1CCC[C@@]2(CCS(=O)(=O)C2)C1)C1(O)CCCC1	1550816374	YUWLWPISWAYTFB-CYBMUJFWSA-N	301.408	0.719	0	40	DCAB	
CCOC[C@@H](O)CN(C)C[C@@H]1C[C@H](F)CN1c1nnc(C)o1	548025871	BFLKGURBKTVVIG-AVGNSLFASA-N	316.377	0.624	0	40	DCAB	
Cc1ccc(NC(=O)N[C@H](C)CO)cc1NC(=O)N[C@@H](C)CO	32779574	HSDWQNBWRAIATL-MNOVXSKESA-N	324.381	1.000	0	40	DCAB	
COCCn1c(C(=O)NC(C)(C)CO)nc2ccccc2c1=O	32094726	PVHCUUPMTPQGSX-UHFFFAOYSA-N	319.361	0.544	0	40	DCAB	
CSCC[C@@H](NC(=O)CN1Cc2ccccc2C1=O)C(=O)O	36585594	ZPJLOAFUXDERFU-GFCCVEGCSA-N	322.386	0.965	0	40	DCAB	
O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCCc1ccncc1	38679991	JAMMWYDQJAABNR-UHFFFAOYSA-N	324.340	0.444	0	40	DCAB	
COc1ccc(C(=O)NCC(=O)NC2(CC(=O)O)CC2)cc1	566346655	ZFPGKYKMSXCJAM-UHFFFAOYSA-N	306.318	0.549	0	40	DCAB	
CN(C)C(=O)CNC(=O)[C@]1(C)CC(c2ccc(F)cc2)=NO1	226747146	OYGSGHUSVLAUQD-HNNXBMFYSA-N	307.325	0.913	0	40	DCAB	
O=C(Cn1nc(O)ccc1=O)N(Cc1ccccn1)C1CC1	61511049	RIAFMBOMYOLQNV-UHFFFAOYSA-N	300.318	0.535	0	40	DCAB	
CCc1nn(C)c(CC)c1S(=O)(=O)N1CCC[C@@H]1CN	97234919	ICEMQYHOQFLPRO-SNVBAGLBSA-N	300.428	0.657	0	40	DCAB	
O=C(Cn1cccn1)N1CC(S(=O)(=O)c2ccc(F)cc2)C1	96104285	XRTABFAUWAUUPO-UHFFFAOYSA-N	323.349	0.707	0	40	DCAB	
Cc1nonc1CC(=O)N[C@@H]1CCC[C@@H](n2ccnc2C)[C@@H]1O	257267103	MFZNAFQKLPJSNA-UXIGCNINSA-N	319.365	0.696	0	40	DCAB	
O=C(NCc1cn2ccccc2n1)N[C@@H]1CCCCNC1=O	43476606	MVUKNBLSTBPBKH-GFCCVEGCSA-N	301.350	0.802	0	40	DCAB	
CN1C(=O)CO[C@H]2CN(Cc3cccc(OCCO)c3)C[C@@H]21	257331055	XREXEPKQABOJGN-GJZGRUSLSA-N	306.362	0.099	0	40	DCAB	
CN(C)[C@@H]1CN(C(=O)CCn2cnc3ccccc32)C[C@H]1O	257223609	DYCOBNRHHTZVOI-HUUCEWRRSA-N	302.378	0.560	0	40	DCAB	
C[C@]1(C(N)=O)CN(Cc2ccc(S(C)(=O)=O)cc2)CCO1	257272180	NBIQNPXTXOSWQH-CQSZACIVSA-N	312.391	0.166	0	40	DCAB	
O=C(CN1C(=O)CCC1=O)NC[C@@]1(O)CCc2ccccc2C1	85559829	DGIIBBBNFMOPER-QGZVFWFLSA-N	316.357	0.172	0	40	DCAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)Cn1ccc(C)cc1=O	585287688	AVXKMCNPRLDORA-IOASZLSFSA-N	324.377	0.044	0	40	DCAB	
O=C(CN1CCOCC1)N1CCN(C[C@@H]2C[C@H]3C=C[C@H]2C3)CC1	101902905	OEWXFKNALDYIAD-ULQDDVLXSA-N	319.449	0.675	0	40	DCAB	
C[C@@H](CC(=O)NCC(C)(C)S(C)(=O)=O)[C@H]1CCCNC1	96476276	ACPOMFUHWRKEMR-RYUDHWBXSA-N	304.456	0.952	0	40	DCAB	
COc1ccc(NC(=O)C[S@](=O)CC(=O)NC2CC2)cc1	12643629	DXQBMIPIFUVXEC-NRFANRHFSA-N	310.375	0.661	0	40	DCAB	
CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1)C(=O)O	40385902	FOTJLPRJSCCHQZ-DCAQKATOSA-N	320.411	0.274	0	40	DCAB	
CNC(=O)[C@@H]1CCc2ncc(CNC(=O)CC3(O)CCC3)n2C1	2055714611	MIEZGDJJFPNYQQ-LLVKDONJSA-N	320.393	0.113	0	40	DCAB	
COC(=O)[C@H]1C[C@H](Oc2ccccc2F)CN1S(C)(=O)=O	206804564	WJWYPMVKXAAGHN-GXSJLCMTSA-N	317.338	0.780	0	40	DCAB	
O=C(CSc1ncnc2c1cnn2CCO)N1CCCC1	82064	LOUGDKMDAFLZMD-UHFFFAOYSA-N	307.379	0.533	0	40	DCAB	
CC(=O)N1CCCN(S(=O)(=O)N2CCC(C)CC2)CC1	40496157	ZYOYOQPMWIUJLO-UHFFFAOYSA-N	303.428	0.517	0	40	DCAB	
CN1CCc2c(sc3nc(SCC(N)=O)nc(N)c23)C1	20357536	BEXCYDGRIFMUEX-UHFFFAOYSA-N	309.420	0.839	0	40	DCAB	
COc1ccc(NC(C)=O)cc1NC(=O)c1ccc(=O)n(C)n1	11780830	QSKXAZYEPZPERI-UHFFFAOYSA-N	316.317	1.000	0	40	DCAB	
CCN(CC(=O)NC(C)(C)C)C(=O)CNC(=O)c1ccco1	21921973	BZLLLPLIURXTCR-UHFFFAOYSA-N	309.366	0.773	0	40	DCAB	
CCn1nc(C(=O)N2C[C@@H](N3CCOCC3)[C@H](C)C2)ccc1=O	76053293	PSLBLSKJYFUXOK-TZMCWYRMSA-N	320.393	0.056	0	40	DCAB	
C[C@@H](OCc1ccccc1)C(=O)NC1CCN(CC(N)=O)CC1	46737140	JGMMZCSLMHJXDH-CYBMUJFWSA-N	319.405	0.658	0	40	DCAB	
CCCNC(=O)CSc1nnc(-c2ccco2)n1CC(N)=O	23348381	FPBCFCWRHXOIKH-UHFFFAOYSA-N	323.378	0.642	0	40	DCAB	
C[C@H](c1nnnn1-c1ccccc1)N1C[C@@H]2OCCN(C)[C@H]2C1	108120880	GKKXFAURACPONY-SNPRPXQTSA-N	314.393	0.738	0	40	DCAB	
CNC(=O)c1ccc(=O)n(CC(=O)N[C@H]2CCCC[C@H]2C)c1	58162122	CZCGLYNSBWGHSK-YPMHNXCESA-N	305.378	0.903	0	40	DCAB	
CC[C@H](O)CN(Cc1cc(=O)n(C)c(=O)n1C)c1ccccc1	58331885	GRMQLSARMACQCT-HNNXBMFYSA-N	317.389	0.862	0	40	DCAB	
CNS(=O)(=O)c1cccc(CNC(=O)NCc2cc[nH]n2)c1	48354597	MSTBDVPCOMTCAG-UHFFFAOYSA-N	323.378	0.317	0	40	DCAB	
COc1ccnc(N2CCN(CC(=O)NCC(C)C)CC2)n1	14188378	LLOKRTOBHYHBCD-UHFFFAOYSA-N	307.398	0.379	0	40	DCAB	
CC(C)(C)NC(=O)COC(=O)c1n[nH]c(=O)c2ccccc12	7675937	VHZVCESDLLIACE-UHFFFAOYSA-N	303.318	0.995	0	40	DCAB	
O=S(=O)(NCCN1CCOCC1)c1ccc(Cl)cc1	19681286	WQTTXECDLSXCRT-UHFFFAOYSA-N	304.799	0.951	0	40	DCAB	
O=C(c1cccnc1-n1cncn1)N1CCN2CCCC[C@@H]2C1	71839836	OACCJNZAIASKAP-CYBMUJFWSA-N	312.377	0.973	0	40	DCAB	
CS(=O)(=O)C1(C(=O)N[C@H]2CCc3nccn3C2)CCCC1	72278833	REKBWIWIKADZAJ-NSHDSACASA-N	311.407	0.672	0	40	DCAB	
C[C@@H]1CN(Cc2ccccc2)C[C@@H]1NC(=O)[C@@H]1CN(C)CCO1	97143457	JJMNFYLBPBRASN-PVAVHDDUSA-N	317.433	0.954	0	40	DCAB	
CCn1nc2c(cc1=O)CN(Cc1nc(CCOC)no1)CC2	72302263	JHSPEKMCHSYRIB-UHFFFAOYSA-N	319.365	0.393	0	40	DCAB	
CS(=O)(=O)NCCN1CCO[C@@]2(CCc3ccccc32)C1	95435455	OZJAWJUCVJCOTJ-HNNXBMFYSA-N	310.419	0.710	0	40	DCAB	
C[C@@H](CCn1cncn1)NC(=O)[C@@H]1CCCN(C(=O)C2CC2)C1	95408081	BOYJTNNNLLPPRL-GXTWGEPZSA-N	319.409	0.822	0	40	DCAB	
O=C([C@H]1COCCN1)N1CCN(c2ccccc2Cl)CC1	88357876	APKGEYBXKSBFGD-CYBMUJFWSA-N	309.797	0.977	0	40	DCAB	
NCCN=c1nc(N2CCCCC2)[nH]c(N2CCCCC2)n1	408827068	CGEPKHJFYJWVPJ-UHFFFAOYSA-N	305.430	0.645	0	40	DCAB	
COC(=O)C[C@@H]1C(=O)NCCN1Cn1cnc2ccccc21	39916260	KURVMRMYYKEHAW-CYBMUJFWSA-N	302.334	0.357	0	40	DCAB	
CCOC[C@@H]1CCS(=O)(=O)C12CN(C(=O)CSC)C2	306140066	UINJNKNGDZGGMX-JTQLQIEISA-N	307.437	0.402	0	40	DCAB	
O=C(NC[C@@H]1CCCO1)c1coc(NC(=O)c2cnccn2)n1	75157962	FIVIDZGCPVAJSW-VIFPVBQESA-N	317.305	0.626	0	40	DCAB	
COc1ccc2nnc(CCC(=O)NCc3ccco3)n2n1	72406212	GNSNWGWZUJQCOM-UHFFFAOYSA-N	301.306	0.975	0	40	DCAB	
CN(C(=O)[C@H]1Cc2ccccc2C(=O)O1)[C@H]1CCS(=O)(=O)C1	44891691	JOWCZJYKRAEFGS-WCQYABFASA-N	323.370	0.414	0	40	DCAB	
Cn1ccnc1CN1CCN2C(=O)N(C3CCOCC3)C[C@H]2C1	85436225	VMPNUKQWWXLIPV-CQSZACIVSA-N	319.409	0.521	0	40	DCAB	biogenic,in-vitro
CCc1nnc(NC(=O)CCNC(=O)c2cc(C)nn2C)s1	96192430	ZWKKPSMJRKSBMF-UHFFFAOYSA-N	322.394	0.901	0	40	DCAB	
CC1(C)O[C@H]2[C@H](CO)O[C@@H](n3cnc4c(=S)[nH]cnc43)[C@H]2O1	97844336	HXZCOKXEDYVENB-HAVGOBCSSA-N	324.362	0.899	0	40	DCAB	
O=C(O)Cc1ccc(O[C@@H]2CN(Cc3ncc[nH]3)C[C@H]2O)cc1	257299115	ROUNYEACAAWZQR-ZIAGYGMSSA-N	317.345	0.661	0	40	DCAB	
CCCN1CCN(S(=O)(=O)c2c(C)nn(C)c2F)CC1	252485180	GOTBCVGCKOOFQS-UHFFFAOYSA-N	304.391	0.584	0	40	DCAB	
Cc1cc(O)nc([C@@H]2CN(CC3(O)CCOCC3)CCO2)n1	257333089	YABXVJRNTMNZAD-LBPRGKRZSA-N	309.366	0.405	0	40	DCAB	
CCCC(=O)N1CC2(C1)CN(C)[C@@H](C(=O)NC1CCCC1)CO2	575402961	FBKMDKULTTUSRE-CQSZACIVSA-N	323.437	0.757	0	40	DCAB	
O=C(Cc1ccccc1)NCCC(=O)N1CCOC[C@@H]1CCO	95451150	QRIREXLBCCGTTC-HNNXBMFYSA-N	320.389	0.345	0	40	DCAB	
CC(C)(C)OC(=O)N[C@@H](CCN1CC[C@H]1C(=O)O)C(=O)O	96031278	RTEDIRSCHKXCON-IUCAKERBSA-N	302.327	0.513	0	40	DCAB	in-vitro
CN[C@@H]1CCC[C@@H](N2CCN(C3CCCCC3)C(=O)C2)[C@@H]1O	1615156571	WWMJGYVINWPZCT-BFYDXBDKSA-N	309.454	0.965	0	40	DCAB	
COc1cc(C)nc(N(NN)S(=O)(=O)c2ccccc2)n1	19867564	JGMFZEYZVQHQLS-UHFFFAOYSA-N	309.351	0.367	0	40	DCAB	
COC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)OCc1ccccc1	2559966	CUCAZZQPISJXOS-GHMZBOCLSA-N	308.334	0.979	0	40	DCAB	in-vitro
C[C@H]1C[C@@H]2[C@@H](CC(=O)N2C2CC2)[C@@H]1CNC(=O)COCC(=O)O	1775964181	VQNHVXQCBCOZMK-FTYKPCCVSA-N	324.377	0.239	0	40	DCAB	biogenic,in-vitro
C[C@H]1NC(=O)COC12CCN(C(=O)C1CC(F)(F)C1)CC2	1614935760	SNYIOYZPSIPHHG-SECBINFHSA-N	302.321	0.928	0	40	DCAB	
Cn1cc(N2C[C@]3(CCN(C(=O)[C@@H]4C[C@H]4F)C3)CC2=O)cn1	1565550574	DQRFCHSULLQSHV-LALPHHSUSA-N	306.341	0.734	0	40	DCAB	
CC(=O)NCC(=O)N1CC[C@@H](c2ccccc2)S(=O)(=O)CC1	390830867	NYZBUOYUKLCZAM-AWEZNQCLSA-N	324.402	0.511	0	40	DCAB	
CCOC(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCS(=O)(=O)C2)C1	30805301	UGNYTACDRJBNHI-GHMZBOCLSA-N	318.395	0.158	0	40	DCAB	
C[C@H]1CN(C(C)(C)CNC(=O)c2ccc(=O)[nH]n2)C[C@@H](C)O1	21048140	NDYDKAIAWRVPBY-PHIMTYICSA-N	308.382	0.388	0	40	DCAB	
Cc1ccc(CNC(=O)COC(=O)[C@@H]2COCCO2)cc1F	75602074	DNBKGHPERSWNAB-ZDUSSCGKSA-N	311.309	0.709	0	40	DCAB	
COC(=O)c1nc(N)nc(C(=O)OC)c1C(=O)c1ccncc1	1587998	HXBPIOVKDPKKII-UHFFFAOYSA-N	316.273	0.258	0	40	DCAB	
CCN(CC(=O)NCCO)S(=O)(=O)c1ccc(C)cc1	6139085	MYZHCMWBUTUCEU-UHFFFAOYSA-N	300.380	0.114	0	40	DCAB	
O=C1NC(=O)[C@@H]2[C@@H]1Sc1[nH]c(=O)sc1[C@H]2c1ccco1	102004397	ZBSYMJOOCQVTLP-ACZMJKKPSA-N	308.340	0.908	0	40	DCAB	
CC1(C)[C@@H]2CC[C@]1(C)[C@H](NC(=O)COCCOCC(N)=O)C2	102960142	IRNKFZWRARRMNB-XHBSWPGZSA-N	312.410	0.836	0	40	DCAB	
CN(C)S(=O)(=O)N1CCN(C(=O)[C@@H]2CC=CCC2)CC1	25205443	JCAMGHSRBHHCLU-GFCCVEGCSA-N	301.412	0.293	0	40	DCAB	
CCc1nc([C@@H]2CCCN2Cc2cc(=O)n(C)c(=O)n2C)no1	72279327	BLGYVWPOMHRQQX-NSHDSACASA-N	319.365	0.367	0	40	DCAB	
O=C(NCc1ccc(N2CCOCC2)nc1)N1CCOCC1	27339159	VZQROOFSKFTIPP-UHFFFAOYSA-N	306.366	0.460	0	40	DCAB	
COc1ccc(CNS(=O)(=O)N2CCOCC2)c(OC)c1	28295908	HQYBKWJBJWUGSG-UHFFFAOYSA-N	316.379	0.370	0	40	DCAB	
O=C(c1ccc[nH]c1=O)N1CCC[C@@H](C(=O)N2CCOCC2)C1	14054291	FETHCVWPVUDCOG-GFCCVEGCSA-N	319.361	0.086	0	40	DCAB	
Cc1ccc(NC(=O)[C@@H]2CC(=O)N=C(NC(=N)N)S2)cc1	5429176	MYENVFOVHXHFAQ-VIFPVBQESA-N	305.363	0.805	0	40	DCAB	
Cc1csc(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)n1	7195763	APUCLSXAPPVDPT-MRVPVSSYSA-N	306.434	0.847	0	40	DCAB	
CC[C@@H](Sc1nnc(O)[nH]c1=O)C(=O)NCc1ccco1	71405397	JICAJPWBRNARAN-MRVPVSSYSA-N	310.335	0.651	0	40	DCAB	
C[C@H](CNS(=O)(=O)c1cnccc1Cl)N1CCOCC1	70040449	NZGUIQMPOQFBNK-SNVBAGLBSA-N	319.814	0.734	0	40	DCAB	
C[C@@H](Cn1cccn1)NCc1cnc(N2CCOCC2)nc1	69372468	LCPGHQLVVCNMKK-ZDUSSCGKSA-N	302.382	0.688	0	40	DCAB	
CS(=O)(=O)Nc1nc(CC(=O)NCc2ccco2)cs1	9421794	YJXZXWOGXSQOBP-UHFFFAOYSA-N	315.376	0.967	0	40	DCAB	
NC(=O)CN1CCCN(C(=O)Cc2ccc(Cl)cc2)CC1	71829383	JYOWTXLZANWGBD-UHFFFAOYSA-N	309.797	0.902	0	40	DCAB	
Cc1nn(C)cc1C(=O)N1CCC[C@@H](c2cc(C(N)=O)[nH]n2)C1	78901419	SWNOJPSEWUEGDG-SNVBAGLBSA-N	316.365	0.570	0	40	DCAB	
Cc1nn(C)c2sc(C(=O)N3CCOC[C@@H]3C(=O)O)cc12	88374697	XEPIKMQSLBGTLQ-SECBINFHSA-N	309.347	0.869	0	40	DCAB	
COC(=O)c1cc(=O)n(CCc2ccc3c(c2)OCO3)c(=O)[nH]1	95929118	ZOLCAQYXISMYAG-UHFFFAOYSA-N	318.285	0.295	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(CO)C(=O)O	218086228	PJBYOWFSPXVVHU-YRGRVCCFSA-N	314.359	0.659	0	40	DCAB	
COc1ccc(CN[C@@H]2CO[C@H](CNC(=O)C3CC3)[C@H]2O)cc1	77263961	KPRARYINOSCZBZ-OAGGEKHMSA-N	320.389	0.439	0	40	DCAB	biogenic,in-vitro
CC1(C)Cc2c(sc3c2c(N)nc(=O)n3CC(N)=O)CO1	40287682	SWBCRRJUFGYDFG-UHFFFAOYSA-N	308.363	0.377	0	40	DCAB	
O=C(CN1CCS(=O)(=O)CC1)NCc1ccccc1F	45859523	YJYWYUAGOSXQEP-UHFFFAOYSA-N	300.355	0.172	0	40	DCAB	
O=C(Cn1cc(COc2cccc(F)c2)nn1)N1CCOCC1	227169908	XAMNNWVLBAAVSR-UHFFFAOYSA-N	320.324	0.855	0	40	DCAB	
CC(=O)N1CC2(CN(Cc3ccccc3)C[C@H]3C[C@@H](O)CN32)C1	514289201	JHUMKAHEJYVINU-IAGOWNOFSA-N	315.417	0.538	0	40	DCAB	biogenic,in-vitro
CN1CCN(CCN[C@H]2CCN(C(=O)OC(C)(C)C)C2)CC1	89223466	ANWKSWYCGFELGW-AWEZNQCLSA-N	312.458	0.833	0	40	DCAB	
CNC(=O)[C@H]1CN(C(=O)C[C@H](C)n2nc(C)cc2C)CCO1	330799466	HBBGGGXANNNRMK-QWHCGFSZSA-N	308.382	0.424	0	40	DCAB	
COCCNC(=O)[C@@H]1C[C@@H]2[C@@H](CCN2Cc2nccs2)O1	96110707	JJSPYNSQIGNHFG-UTUOFQBUSA-N	311.407	0.638	0	40	DCAB	
CCO[C@@H]1CCN(C(=O)CNC(C)=O)[C@@H]1Cc1ccncc1	96200755	OCRNDLFPCNGWTD-HUUCEWRRSA-N	305.378	0.766	0	40	DCAB	
O=S(=O)(C1CC1)N1CCc2ncc(Cn3cccn3)n2CC1	96196976	VLUADXYDCIAMBT-UHFFFAOYSA-N	321.406	0.478	0	40	DCAB	
O=C1CCCN1Cc1nnc2n1CCN(Cc1ccncc1)C2	96058901	XHDBCMIQIFOAOB-UHFFFAOYSA-N	312.377	0.811	0	40	DCAB	
CCS(=O)(=O)N1CCc2ncc(Cn3cccn3)n2CC1	96196974	VFQODEXMLKMQJO-UHFFFAOYSA-N	309.395	0.336	0	40	DCAB	
CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(CN)C(=O)O	242648603	RDFWXNYOFZFOBN-FOGDFJRCSA-N	303.767	0.880	0	40	DCAB	
CN(CCO)S(=O)(=O)c1ccc(C(=O)N2CCCC2)cc1	252495810	PBGLAGCIAZDBST-UHFFFAOYSA-N	312.391	0.535	0	40	DCAB	
Cc1cn(C)c([C@H]2CCCN2S(=O)(=O)c2cn(C)cn2)n1	257277948	OADDAUMNBQNDQQ-LLVKDONJSA-N	309.395	0.988	0	40	DCAB	
O=C(COc1ccc(-n2cccn2)nn1)NCc1cccnc1	90607730	FDBQMJIUSOFOQD-UHFFFAOYSA-N	310.317	0.753	0	40	DCAB	
Cc1noc(C)c1CN1C[C@@]2(CCCN(C[C@@H](O)CO)C2)C1=O	585099611	SHDKQCINRXSAGN-CJNGLKHVSA-N	323.393	0.069	0	40	DCAB	
O=C(CCc1ccc([C@@H]2CNCCO2)nc1)N1CCOCC1	585177465	VUKNJAIXZPZWOO-HNNXBMFYSA-N	305.378	0.534	0	40	DCAB	
CNC(=O)C[C@@H]1CN(C(=O)c2n[nH]cc2Cl)CC[C@H]1OC	585275822	HIMYNKKBYJWTQQ-PSASIEDQSA-N	314.773	0.676	0	40	DCAB	
CC[C@H](C)N1CCC[C@@]2(CN(CCS(C)(=O)=O)C2=O)C1	585099599	RWKVSGBRSFMXRM-JSGCOSHPSA-N	302.440	0.754	0	40	DCAB	
COC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1cn[nH]c1	57116893	JRFICYKRXYVVFY-UHFFFAOYSA-N	307.331	0.948	0	40	DCAB	
CNC(=O)c1ccc(=O)n(Cc2csc(N(C)C(C)=O)n2)c1	71824617	COWSJVXATLSEAA-UHFFFAOYSA-N	320.374	0.695	0	40	DCAB	
COCC(=O)NC[C@@H](Cc1cccc(F)c1)N1CCNC1=O	85467643	GEGOTKJZYNRSQN-CYBMUJFWSA-N	309.341	0.525	0	40	DCAB	
COc1ccc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c(OC)c1C	5018850	CJGFQPAOOMRASW-UXBLZVDNSA-N	320.301	0.990	0	40	DCAB	
COc1ncc(C2(O)CCN(C[C@@H]3CCOC3)CC2)c(OC)n1	12186347	VIMVMXRICTVGQF-LBPRGKRZSA-N	323.393	0.814	0	40	DCAB	
CN(C)CCCn1ccc2nc(N3CCOCC3)ncc2c1=O	13638659	AAGLPANMXATDNZ-UHFFFAOYSA-N	317.393	0.580	0	40	DCAB	
Cc1cc(C(=O)N2CCN(C)CC2)ccc1NS(C)(=O)=O	13679053	HBOQZGFUOIMQKJ-UHFFFAOYSA-N	311.407	0.754	0	40	DCAB	
CCS(=O)(=O)N1CCC[C@H](Oc2cncc(OC)n2)C1	225501442	OMXAYCTVSBZAET-JTQLQIEISA-N	301.368	0.678	0	40	DCAB	
COc1cccc(CN(C)C(=O)Cn2ccc(=O)n(C)c2=O)c1	32675012	NGLQLOOSAUCADD-UHFFFAOYSA-N	317.345	0.214	0	40	DCAB	
O=C(c1cncnc1)N1CC[C@H]2C[C@@]21C(=O)NCc1cccnc1	2056224061	PZFAOMYACTVGEB-YOEHRIQHSA-N	323.356	0.793	0	40	DCAB	
CN(C)C(=O)C1=NO[C@@H]2CN(C(=O)C3CC(F)(F)C3)C[C@H]12	1565545836	QCJHWACOOUOKQF-DTWKUNHWSA-N	301.293	0.333	0	40	DCAB	
CN(C)CCN1CCCC12CCN(C(=O)c1ncn(C)n1)CC2	1565543925	AEDZXQFCMBNYCM-UHFFFAOYSA-N	320.441	0.447	0	40	DCAB	
O=C1[C@H]2CN(C(=O)C3(F)CC3)C[C@H]2CN1CCN1CCCC1	1565553144	LPXJJQMLIBYWAH-OLZOCXBDSA-N	309.385	0.501	0	40	DCAB	
CCNC(=O)N1[C@@H](CC(=O)OCC)C(=O)N[C@@H]2CCCC[C@@H]21	4196000	SQEFPRNRXQHVOA-WOPDTQHZSA-N	311.382	0.781	0	40	DCAB	
CCOc1ccc(NC(=O)C[C@@H](NC[C@@H](C)O)C(=O)O)cc1	5257841	FFFYTLUCYIJLLB-ZWNOBZJWSA-N	310.350	0.838	0	40	DCAB	
Cc1cnc(C)c(N2CCO[C@H](C(=O)N3CCOCC3)C2)n1	2086884560	KLHBCONYJGQACB-ZDUSSCGKSA-N	306.366	0.157	0	40	DCAB	
CSCC[C@@](C)(O)CNC(=O)C(=O)NCCc1ccccc1	75157615	QPKQVAIGKQBFFC-MRXNPFEDSA-N	324.446	0.966	0	40	DCAB	
O=C(NCCO)[C@@H]1[C@H]2C=C[C@]3(CN(c4ccccc4)C(=O)[C@H]13)O2	15905526	YJHMFMCJDXYIOD-VWPFQQQWSA-N	314.341	0.082	0	40	DCAB	
CC/C(NCCO)=C1/C(=O)NC(=O)N(C2CCCCC2)C1=O	20325025	KVMNKKHAZCHHNO-VAWYXSNFSA-N	309.366	0.644	0	40	DCAB	
C[C@H](O)CNc1nc2nnnn2c2sc3c(c12)CCN(C)C3	20503787	RNVBWCHOSYBZJX-ZETCQYMHSA-N	319.394	0.515	0	40	DCAB	
CSCC[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)O	2641074	AERAMFZBFSAFDP-SECBINFHSA-N	314.388	0.931	0	40	DCAB	
COCCN1CCN(CC(=O)NCCc2ccc(F)cc2)CC1	69627890	JGSRFEGASVEQGD-UHFFFAOYSA-N	323.412	0.748	0	40	DCAB	
NC(=O)c1ccc(NC(=O)[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)O)cc1	4643892	RLADDIZJVPEVAS-USZNOCQGSA-N	302.286	0.378	0	40	DCAB	
COC(=O)CCCNS(=O)(=O)c1ccc(NC(C)=O)cc1	7304534	SAONCHUELBUCRM-UHFFFAOYSA-N	314.363	0.877	0	40	DCAB	
CNCc1cn(C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)NC(C)C)nn1	8299206	BEZNQMSPIUMWNR-YUELXQCFSA-N	320.441	0.233	0	40	DCAB	biogenic,in-vitro
O=S1(=O)CC[C@H](NCCNc2nccc(C(F)(F)F)n2)C1	69739485	RPXQUNGVWTUJMF-QMMMGPOBSA-N	324.328	0.684	0	40	DCAB	
CCN(C[C@H]1CCOC1)C(=O)Cn1nc2ccccn2c1=O	48262897	RNPRGOQRFXBJSV-GFCCVEGCSA-N	304.350	0.381	0	40	DCAB	
CCN(Cc1ccccc1)C(=O)CN1CCS(=O)(=O)CC1	59289633	CQUGYGIOBKZCGK-UHFFFAOYSA-N	310.419	0.766	0	40	DCAB	
CCNC(=O)CSc1nnc(-c2ccc(OC)cc2)n1N	3406012	VKFCQGJSALUEGQ-UHFFFAOYSA-N	307.379	0.896	0	40	DCAB	
CC[C@@H](CO)NC(=O)NC[C@@]1(N2CCOCC2)CCSC1	65479753	UTRHQEJUKTVPMY-JSGCOSHPSA-N	317.455	0.264	0	40	DCAB	
C[C@@H]1CN(C(=O)CN2C=Nc3ccccc3S2(=O)=O)CCO1	65562885	PJRDCDHPOYOLGD-LLVKDONJSA-N	323.374	0.598	0	40	DCAB	
Cc1noc(CN2CCN(CC(=O)NC3CCCC3)CC2)n1	65549040	UJBFIHUFXBWVPE-UHFFFAOYSA-N	307.398	0.554	0	40	DCAB	
COc1ccc(-n2nc(C(=O)O)c(=O)cc2OC)cc1OC	67244881	KJEAABFXRWWWRB-UHFFFAOYSA-N	306.274	0.957	0	40	DCAB	
Cc1cc(C)n(-c2nnc(SCC(=O)NC3CC3)n2N)n1	7530347	IJBFAQYTGNRLDI-UHFFFAOYSA-N	307.383	0.165	0	40	DCAB	
O=C(c1ccncc1)N1CC(S(=O)(=O)NC2CCCC2)C1	96005422	FCTAZSHTQZIVEZ-UHFFFAOYSA-N	309.391	0.768	0	40	DCAB	
O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(C2CC2)CC1	71836783	MAWVSIUWJVPJOZ-UHFFFAOYSA-N	320.393	0.158	0	40	DCAB	
CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)CCO1	71843091	NZJAQERJINNSCE-UHFFFAOYSA-N	301.350	0.842	0	40	DCAB	
COCCN(C)S(=O)(=O)N[C@@H](C)CN(C)c1ccccc1	71897425	XQVBADHLOOWOLZ-ZDUSSCGKSA-N	315.439	0.924	0	40	DCAB	
CCC(O)(CC)CNC(=O)C(=O)Nc1c(C)nn(C)c1OC	84727230	HVBIITWURVNGNB-UHFFFAOYSA-N	312.370	0.343	0	40	DCAB	
CCOCCN1CCN(C(=O)CNC(=O)[C@@H](C)CC)C[C@H]1C	84721267	JQICOMKFQXSCHO-UONOGXRCSA-N	313.442	0.718	0	40	DCAB	
CN(C)c1cc(CNC(=O)Nc2nccn(C)c2=O)ccn1	95466900	ZRLGUPFHQUIMAD-UHFFFAOYSA-N	302.338	0.563	0	40	DCAB	
CNS(=O)(=O)C[C@@H]1CCCN1C(=O)CCc1ccco1	79019005	DXVCDMULQPVIKV-NSHDSACASA-N	300.380	0.752	0	40	DCAB	
COCc1nc(N2CCOCC2)ncc1C(=O)NCC(C)C	72265524	DSHPIJKWTUBDEL-UHFFFAOYSA-N	308.382	0.845	0	40	DCAB	
COC(=O)[C@@H](NC(=O)c1cnc2scc(C)n2c1=O)C(C)C	79484700	NPFSDVSJVJWFDM-JTQLQIEISA-N	323.374	0.992	0	40	DCAB	
O=C(c1cscn1)N1CC[C@@H](Nc2ccc3nccn3n2)C1	566577377	HEQYGUJOZZVTHY-SNVBAGLBSA-N	314.374	1.512	0	40	DCAB	
CN(Cc1ccccc1F)C(=O)CN(C)S(=O)(=O)N(C)C	225959737	WSRUDCULVRTULU-UHFFFAOYSA-N	317.386	0.522	0	40	DCAB	
CCN1C[C@@]2(COCCN(Cc3cccc(C)n3)C2)OCC1=O	96241202	QEMOUUDQESCUDB-KRWDZBQOSA-N	319.405	0.840	0	40	DCAB	
CN(C)C(=O)N1CCOC[C@]2(CCN(c3ncccn3)C2)C1	96062520	PXRJCIBHXBMNQQ-HNNXBMFYSA-N	305.382	0.687	0	40	DCAB	
CN(C)C(=O)N1CCN(C(=O)c2ccn3cncc3c2)CC1	96483422	HHACGXZYNBMEJK-UHFFFAOYSA-N	301.350	0.774	0	40	DCAB	
NC(=O)CN1CCC(C(=O)NC[C@H](O)c2cccc(F)c2)CC1	91781655	YQGWAFADLLIUBX-AWEZNQCLSA-N	323.368	0.173	0	40	DCAB	
CC(=O)N1CCC[C@H]1c1cncc(CNC(=O)c2cc[nH]n2)n1	257290287	QCHCMGDWYLQAMB-AWEZNQCLSA-N	314.349	0.813	0	40	DCAB	
Cc1cc(N(C)C)nc([C@H]2COCCN2C(=O)CN(C)C)n1	257230371	GCAJVRJPLFPESW-GFCCVEGCSA-N	307.398	0.313	0	40	DCAB	
COC[C@H]1CCn2nccc2CN1C(=O)Cc1ccn(C)n1	585098064	SYGKMGBTVLURPW-CQSZACIVSA-N	303.366	0.607	0	40	DCAB	
COc1cc(C)c(S(=O)(=O)N(C)CC(N)=O)cc1OC	58178427	MHLSYJQQTUHLQB-UHFFFAOYSA-N	302.352	0.118	0	40	DCAB	
Cc1nc([C@H]2CCCN2C(=O)[C@H]2CCCN(C(N)=O)C2)no1	76043742	JLVNOBWSNILJGO-WDEREUQCSA-N	307.354	0.832	0	40	DCAB	
CCn1nccc1C(=O)N1CCC[C@H](NC(=O)CN(C)C)CC1	19749097	DHACBBHXCMJEMP-ZDUSSCGKSA-N	321.425	0.576	0	40	DCAB	
CCS(=O)(=O)c1ccc(C(=O)N2CCNC(=O)C2(C)C)cc1	21009660	DULLCAGLVSYBLA-UHFFFAOYSA-N	324.402	0.831	0	40	DCAB	
Cc1ccc(C(=O)N2CCO[C@@]3(COCC(=O)N(C)C3)C2)cn1	2037984529	DVFHIXCEBHAOEP-MRXNPFEDSA-N	319.361	0.090	0	40	DCAB	
Cc1cccc(C(=O)N2CC[C@H]3COCC(=O)N(C)[C@H]3C2)n1	2037984691	KLUYPALTHKILHR-JSGCOSHPSA-N	303.362	0.709	0	40	DCAB	
C[C@H](c1ccc(S(C)(=O)=O)cc1)N(C)CC(=O)NC(N)=O	30004340	OKBQLUWKFLPCRA-SECBINFHSA-N	313.379	0.278	0	40	DCAB	
CNC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1	40476273	FZGPJVUUXOPAGD-UHFFFAOYSA-N	317.798	0.986	0	40	DCAB	
C[C@H](C(=O)NC1=NCCS1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O	101273438	FGKNYHBWMACBRP-BBBLOLIVSA-N	307.375	0.545	0	40	DCAB	
C[C@H]1CN(C(C)(C)CNC(=O)c2nccnc2N)C[C@H](C)O1	21063662	JUBWXBZYQRFFGS-QWRGUYRKSA-N	307.398	0.676	0	40	DCAB	
COC(=O)CCCNC(=O)[C@H]1CCCN(c2ncccn2)C1	32794869	BGDRAQLXCUHKLR-LBPRGKRZSA-N	306.366	0.762	0	40	DCAB	
Cc1cc(C)n(-c2ccc(-c3noc(Cn4cnnn4)n3)cn2)n1	75609979	SMNDJTVDBBWSLF-UHFFFAOYSA-N	323.320	0.969	0	40	DCAB	
CCOC(=O)[C@H]1C[C@H](CN2C(=O)c3ccccc3C2=O)OC1=O	4410912	NXUPFKOOJSNJCJ-BXKDBHETSA-N	317.297	0.777	0	40	DCAB	
CC(C)(C)C(=O)NCCNC(=O)c1nc2ccccc2c(=O)[nH]1	22470632	CWRCQHYCDLZKRQ-UHFFFAOYSA-N	316.361	0.815	0	40	DCAB	
CS(=O)(=O)NCCN1CCC[C@@H]1c1noc(C2CC2)n1	76047446	CNNIRMCAIXVFRR-SNVBAGLBSA-N	300.384	0.633	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H]1C(=O)NC1CCC(C(=O)O)CC1	37561446	JENQIGNVWNRWKW-ILDUYXDCSA-N	318.395	0.170	0	40	DCAB	
C[C@H](OCC(F)(F)F)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1	42882187	PVIKUVKEMCUBPK-JGVFFNPUSA-N	303.302	0.599	0	40	DCAB	
CCc1nc(C)ncc1C(=O)N1CCO[C@H](c2nc(C)n[nH]2)C1	76045073	CINMOTCHTWFJED-ZDUSSCGKSA-N	316.365	0.988	0	40	DCAB	
Cc1ccc(CC(=O)N2CCC3(CC2)NC(=O)NC3=O)cn1	47816953	AXTXZSAZRJIWGM-UHFFFAOYSA-N	302.334	0.133	0	40	DCAB	
O=C(CNC(=O)[C@@H]1Cc2ccccc2CN1)NC[C@H]1CCCO1	35485338	BLGNNNCFVIPVRR-CABCVRRESA-N	317.389	0.112	0	40	DCAB	
CCOC(=O)C1=C(CSc2cccc[n+]2[O-])NC(=O)N[C@@H]1C	58342228	RMRBQMQPMMXUBL-SECBINFHSA-N	323.374	0.931	0	40	DCAB	
Cc1ccc(-c2ccc(=O)n(CC(=O)N3CCNC3=O)n2)s1	58306547	PKFXJVFHLXVEOA-UHFFFAOYSA-N	318.358	0.832	0	40	DCAB	
O=C(N[C@H]1CCN(Cc2ccccc2)C1=O)c1ccc[nH]c1=O	71841801	PWZUDOCGVZPEQG-AWEZNQCLSA-N	311.341	0.906	0	40	DCAB	
CSc1nc2n(n1)[C@H](c1cnn(C)c1)C(C(N)=O)=C(C)N2	6263541	HPSTVVGYNLUITN-SECBINFHSA-N	305.367	0.508	0	40	DCAB	
O=C(Cn1nc(-c2ccc(F)cc2)oc1=O)NC[C@H]1CCCO1	14115094	FXDBEUKCPYESCK-GFCCVEGCSA-N	321.308	0.938	0	40	DCAB	
CCOc1ccccc1OCC(=O)N[C@@H]1CCS(=O)(=O)C1	5987500	JDQQGHUAUMUBOU-LLVKDONJSA-N	313.375	0.767	0	40	DCAB	
COc1ccc(CC[C@]2(C)NC(=O)N(CC(N)=O)C2=O)cc1	7411507	AAGGYYJVZLLEJK-HNNXBMFYSA-N	305.334	0.424	0	40	DCAB	
CC[C@@H](C)C(=O)NCC(=O)NC1CN(C(=O)OC(C)(C)C)C1	71911392	DBXQSJZXYJYYSQ-SNVBAGLBSA-N	313.398	0.884	0	40	DCAB	
CN(C)C(=O)c1nc(CN2CC[C@@]3(CCCO3)CCC2=O)no1	71419483	ZUEZMKGPNVQGSL-OAHLLOKOSA-N	322.365	0.833	0	40	DCAB	
Cc1n[nH]c(C)c1CNC[C@H]([C@H]1CCOC1)N1CCOCC1	97159500	ZYDVUQDNALJZSU-GOEBONIOSA-N	308.426	0.853	0	40	DCAB	
O=C(CN1CCC(c2cn[nH]c2)CC1)N[C@H]1CCCCNC1=O	97203529	QAFFWZQGASMYRU-AWEZNQCLSA-N	319.409	0.374	0	40	DCAB	
CN(C)C(=O)N1CCC[C@@H](C(=O)N[C@@H](C(=O)O)C(C)(C)C)C1	95350375	DTZOTRMURFJHPL-MNOVXSKESA-N	313.398	0.996	0	40	DCAB	
CCCCOC(=O)C1=C(C)N[C@@]2(O)c3ccccc3C(=O)[C@]12O	6507085	MIQWYWWCDGGBGC-IAGOWNOFSA-N	317.341	0.980	0	40	DCAB	biogenic
C[C@@H](O)CN(Cc1nc(N)nc(N(C)C)n1)c1ccccc1	83170130	FHBLLOWXKBELEL-LLVKDONJSA-N	302.382	0.907	0	40	DCAB	
Cc1cc(C(=O)NCC(=O)Nc2nnc(C3CC3)s2)n(C)n1	96192406	FSHFDIMMZKSRMV-UHFFFAOYSA-N	320.378	0.826	0	40	DCAB	
COCCNC(=O)C[C@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@H]2O1	96208164	QEIJGPHUDZLXBQ-CYZMBNFOSA-N	324.356	0.362	0	40	DCAB	
NC(=O)[C@H]1CCC[C@H]1NS(=O)(=O)c1cccc(F)c1F	96428526	QCKFYONHOTZIEV-IONNQARKSA-N	304.318	0.897	0	40	DCAB	
Cc1nnc(N2C[C@@H]3COC[C@H](C(=O)N4CCCO4)[C@@H]3C2)s1	96040811	VTWJWNGJTAQARN-UTUOFQBUSA-N	324.406	0.709	0	40	DCAB	
Cc1cc(C(=O)N2CCC3(CC2)OCC(=O)N(C)[C@@H]3C)no1	96201517	BQIBWBWTJMXCEG-LLVKDONJSA-N	307.350	0.835	0	40	DCAB	
NC[C@H](NS(=O)(=O)c1cnn(Cc2ccccc2)c1)C1CC1	97229401	KQOJCVFURFKTTL-HNNXBMFYSA-N	320.418	0.947	0	40	DCAB	
CS(=O)(=O)NCC(=O)N1CCC(Cc2ccncc2)CC1	257215814	CRTXFYYMFPZTOX-UHFFFAOYSA-N	311.407	0.412	0	40	DCAB	
O=C(N[C@@H]1CCCC[C@@H](N2CCCC2)[C@@H]1O)c1ccnnc1	257322829	WHORIQHQYACFHG-RBSFLKMASA-N	304.394	0.974	0	40	DCAB	
CC(C)C(=O)N1CCC[C@@H](C(=O)NCCNc2cnccn2)C1	48354599	UZCFXMSPFXQNOX-CYBMUJFWSA-N	319.409	0.899	0	40	DCAB	
C[C@@H](C(=O)NC[C@@H]1CCCO1)N1C(=O)NC2(CCCC2)C1=O	58119640	MQUVZRZZLWGBGO-QWRGUYRKSA-N	309.366	0.535	0	40	DCAB	
CC(=O)NCCNC(=O)CSc1nncc2ccccc12	69558303	ZITWJWSNFAYJDY-UHFFFAOYSA-N	304.375	0.974	0	40	DCAB	
NC(=O)CCN1CCC[C@@H](NS(=O)(=O)c2ccccc2)C1	69589222	QNNRHFSORNWEKM-GFCCVEGCSA-N	311.407	0.305	0	40	DCAB	
CCS(=O)(=O)NCCNC(=O)[C@@H]1CCOc2ccccc21	76806346	IQHLVUWXYOOEJC-GFCCVEGCSA-N	312.391	0.608	0	40	DCAB	
CC(=O)N[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(-c2ccccc2)nn1	1549159197	KVLIIMSZOUCIRH-RRFJBIMHSA-N	302.334	0.210	0	40	DCAB	
Cc1cc(C)c(CNC(=O)c2cnc3ccccn3c2=O)c(=O)[nH]1	14848783	APMSGPZPXCNIHE-UHFFFAOYSA-N	324.340	0.930	0	40	DCAB	
Cc1ccc(CNC(=O)C(=O)NCCCN2CCOCC2)cc1	19831230	TUCIZQIVPWFUJX-UHFFFAOYSA-N	319.405	0.450	0	40	DCAB	
COCCNC(=O)CSc1nnc2nc(O)c(C)c(C)n12	4250454	JEWYVUAGMYQXSI-UHFFFAOYSA-N	311.367	0.301	0	40	DCAB	
O=C([C@@H]1CN(Cc2cccnc2)CCO1)N1CCSCC1	1888834270	PCJMRHCHQOQWNE-AWEZNQCLSA-N	307.419	0.858	0	40	DCAB	
CC[C@H](NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccccc1OC	27130764	BFZDLHWTBPZEED-LBPRGKRZSA-N	317.345	0.813	0	40	DCAB	
CCCn1nccc1C(=O)N1CC[C@H]2COCC(=O)N(C)[C@H]2C1	2037985801	WQDMUQVGILWUMR-JSGCOSHPSA-N	320.393	0.612	0	40	DCAB	
CN1C[C@@]2(CCN(C(=O)CC3CCOCC3)C2)COCC1=O	2037985826	XPQCOJGNRBBHHT-MRXNPFEDSA-N	310.394	0.510	0	40	DCAB	
COc1cnc(O[C@@H]2CCN(c3cc(OC)ncn3)C2)nc1	2087131069	OPEAZNTXTWXJPI-SNVBAGLBSA-N	303.322	0.942	0	40	DCAB	
O=C([C@@H]1[C@H]2COC[C@H]21)N1C[C@H]2CN(c3ccoc3)C(=O)[C@H]2C1	1565545430	DYCYZTDCRMKMRR-DDNRWTCHSA-N	302.330	0.593	0	40	DCAB	
CCn1c(=O)c2c(nc3n(CCCOC)c(C)cn23)n(C)c1=O	10233917	VSGDQUIBMRHZDZ-UHFFFAOYSA-N	319.365	0.514	0	40	DCAB	
Cn1cc(S(=O)(=O)NC[C@H](c2ccco2)n2cccn2)cn1	575614633	ZLIMRMINAUMBTN-GFCCVEGCSA-N	321.362	0.778	0	40	DCAB	
Cc1cccc(OCC(=O)N2CC(N3C(=O)[C@H]4C[C@H]4C3=O)C2)c1	585386685	HFCDSIAOSMWATB-OKILXGFUSA-N	314.341	0.590	0	40	DCAB	
CC(C)=CCN1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)CC1	40475928	JEEUIWVDTVFDQI-CYBMUJFWSA-N	300.424	0.532	0	40	DCAB	
CC(=O)N1CCN(C(=O)CCc2nc(C(C)(C)C)no2)CC1	40516076	HGVRRLIOYMDANP-UHFFFAOYSA-N	308.382	0.990	0	40	DCAB	
Cn1nc(C(=O)N[C@H]2CCCCNC2=O)c2ccccc2c1=O	40521766	VGRXGWHMPFCNCL-LBPRGKRZSA-N	314.345	0.332	0	40	DCAB	
COCCNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1	4971431	NKYKNUVWQQJRIF-UHFFFAOYSA-N	324.402	0.910	0	40	DCAB	
O=C(NCc1ccc2c(c1)OCO2)C(=O)NCc1ccccn1	7099759	UNIQIVARGKYKOO-UHFFFAOYSA-N	313.313	0.743	0	40	DCAB	
CCOc1ccnc(N2CCN(C(=O)c3cnc[nH]3)CC2)n1	69538695	KTXVSUSHBMWTRW-UHFFFAOYSA-N	302.338	0.561	0	40	DCAB	
C[C@H](Cc1ccco1)NC(=O)C1CCN(S(C)(=O)=O)CC1	42381854	OKFUAFKIWLOVQR-LLVKDONJSA-N	314.407	0.998	0	40	DCAB	
CCCCn1nnnc1CN1CCC[C@@H](Cn2cncn2)C1	69630309	YAUROEOTWHRLNF-CYBMUJFWSA-N	304.402	0.977	0	40	DCAB	
Cc1cnn(C[C@H]2CCCN2[C@H](C)C(=O)N2CCOCC2)c1	106868923	ZSLQSKYYBBSIEQ-HUUCEWRRSA-N	306.410	0.903	0	40	DCAB	
O=C(C1CCN(c2ccc3nnnn3n2)CC1)N1CCCC1	44893578	GWDCEVOQUYLBFG-UHFFFAOYSA-N	301.354	0.358	0	40	DCAB	
Cc1nn(C)c(C)c1/C=C/C(=O)N(C)[C@H]1CCS(=O)(=O)C1	58405163	NDNVKNXRHLYEJD-FYJFLYSWSA-N	311.407	0.696	0	40	DCAB	
COc1ccccc1CNC(=O)NC1CCN(CC(N)=O)CC1	36392994	BMTJFCXTKPBIFU-UHFFFAOYSA-N	320.393	0.444	0	40	DCAB	
CCN(C[C@H]1CCOC1)C(=O)c1cnc2n(c1=O)CCS2	48311744	HIOVAPYWFOYHTK-SNVBAGLBSA-N	309.391	0.848	0	40	DCAB	
C[C@H]1CN(C(=O)COC(=O)c2ccc(C(N)=O)cc2)CCO1	11505999	HLDHQOYCYGYUPH-JTQLQIEISA-N	306.318	0.190	0	40	DCAB	
Cc1ccc(C(=O)N2CCC(N3CCC[C@@H]3C(N)=O)CC2)n1C	69744537	GSKCWDFLEPTXFX-CQSZACIVSA-N	318.421	0.888	0	40	DCAB	
O[C@@H](CN[C@@H]1CCc2ncnn2C1)COCc1cccs1	69928604	BRSIPGVYOBQUHV-NEPJUHHUSA-N	308.407	0.822	0	40	DCAB	
CC(C)N1N=C(C(=O)N[C@@H]2CCc3nccn3C2)CCC1=O	72271687	OYQGCHQHCLSPGS-LLVKDONJSA-N	303.366	0.701	0	40	DCAB	
O=C(CCn1cncn1)N[C@@H]1CCN(c2ccccc2F)C1=O	72281137	QIRKBBGATQFSBI-GFCCVEGCSA-N	317.324	0.729	0	40	DCAB	
CCc1nc2n(n1)C[C@@H](NCC(=O)Nc1nccs1)CC2	71871772	WRHZOFSPWLZZKH-VIFPVBQESA-N	306.395	0.840	0	40	DCAB	
CN(C)C(=O)C1CCN(C(=O)c2cc3c([nH]c2=O)CCC3)CC1	83843990	FSVAAFRNUCVMIO-UHFFFAOYSA-N	317.389	0.804	0	40	DCAB	
O=C1NC(=O)[C@@H](CC(=O)N2CCCN(c3ccccc3)CC2)N1	97915095	PLRILMYLVSAXGE-CYBMUJFWSA-N	316.361	0.323	0	40	DCAB	
Cc1noc(C)c1CNC(=O)[C@H]1CCCN(S(C)(=O)=O)C1	95955234	APMRKZASKVJDKA-NSHDSACASA-N	315.395	0.579	0	40	DCAB	
C[C@H](CNC(=O)C1CCN(C(=O)N2CCCC2)CC1)C(=O)O	89900619	DTYDEIMMLQIROJ-LLVKDONJSA-N	311.382	0.751	0	40	DCAB	
CCOc1ncccc1NC(=O)N1CCN(CC(=O)NC)CC1	75582444	NBBWNFWXAWTFDR-UHFFFAOYSA-N	321.381	0.376	0	40	DCAB	
CS(=O)(=O)C1(CNC(=O)N2C[C@H](N)C3(CCC3)C2)CCC1	1553495535	SHNMWMZTMKVCMM-NSHDSACASA-N	315.439	0.477	0	40	DCAB	
O=S(=O)(NCCN1CCN(c2ccccc2)CC1)C1CC1	38587841	XPBIJYKCWCKRMP-UHFFFAOYSA-N	309.435	0.890	0	40	DCAB	
COC[C@H](C)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O	35598205	JLGIZOBHSWTTLM-GXFFZTMASA-N	319.361	0.668	0	40	DCAB	
CC(C)CCNC(=O)[C@H]1CCCN(S(=O)(=O)N(C)C)C1	30849480	XXBXQFBBTJIZNR-LBPRGKRZSA-N	305.444	0.667	0	40	DCAB	
C[C@H](Cn1ncc2ccccc2c1=O)NC(=O)[C@@H]1CCCN1	182879324	XROQPQDGNIZRJZ-RISCZKNCSA-N	300.362	0.653	0	40	DCAB	
CCS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1(CO)C(=O)O	218476011	VYCNPKJXECXNEO-GMXVVIOVSA-N	302.323	0.790	0	40	DCAB	
COc1ccccc1CNC(=O)C(=O)NCC[C@H](O)C1CC1	77108381	ULQCCUJGYOTIJW-ZDUSSCGKSA-N	306.362	0.589	0	40	DCAB	
Cc1cnc(N2CC[C@]3(C[C@@H]3C(=O)N3CCOCC3)C2)nc1	96228646	OKISWDVOTRYXGW-CJNGLKHVSA-N	302.378	0.860	0	40	DCAB	
CN(C)[C@@H]1CCN(C(=O)c2ccnnc2)[C@H]1Cc1cnn(C)c1	96061718	UMVQDZGJIRLOBL-CABCVRRESA-N	314.393	0.598	0	40	DCAB	
CN(C)C(=O)CO[C@H]1CO[C@@]2(CCN(c3ncc(F)cn3)C2)C1	96208784	JRBHPDCIOLVWKY-DOMZBBRYSA-N	324.356	0.458	0	40	DCAB	
CS(=O)(=O)c1cccc(C(=O)NCC(=O)N2CCCC2)c1	48290787	RGTNCJOOBAKJAC-UHFFFAOYSA-N	310.375	0.442	0	40	DCAB	
CC(=O)NCC(=O)N1CCC[C@@H](Oc2nccnc2N(C)C)C1	225505402	HYDKWAIGSJBBEK-GFCCVEGCSA-N	321.381	0.049	0	40	DCAB	
Cc1cc(NC(=O)CCN2CCN(C(=O)C3CC3)CC2)no1	24595517	MQLLDQTXMNQLCW-UHFFFAOYSA-N	306.366	0.866	0	40	DCAB	
CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)OCC(N)=O	39194848	DGVSXEUQANFHEX-GFCCVEGCSA-N	314.288	0.748	0	40	DCAB	
Cc1cccc(C(=O)N2CC[C@@]3(COCC(=O)N(C)C3)C2)n1	2037985149	YYVRRUOENYBYDU-INIZCTEOSA-N	303.362	0.711	0	40	DCAB	
CS(=O)(=O)NC[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1	9037244	PKVPHTIBSWWWKG-SECBINFHSA-N	312.347	0.317	0	40	DCAB	
COc1cc(OC)nc(N2CCC(C(=O)NC3CC3)CC2)n1	2086881824	HDJRKCOPQJFGCW-UHFFFAOYSA-N	306.366	0.989	0	40	DCAB	
Cn1cccc(C(=O)NC[C@H](OCCO)c2cccs2)c1=O	575607756	JMUGJHGUOPGGHR-LBPRGKRZSA-N	322.386	0.927	0	40	DCAB	
COc1cccc(C(N)=O)c1OCC(=O)N1CCO[C@H](C)C1	40479590	RLQHFAAIWXIRQH-SNVBAGLBSA-N	308.334	0.420	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc(N2CCOC2=O)cc1	40523553	TYWJGJLTPLDOMY-NSHDSACASA-N	324.358	0.560	0	40	DCAB	
CC(=O)Nc1nc(C(=O)NCCNc2ncccn2)cs1	40535559	VYXIDTWUGKIVJG-UHFFFAOYSA-N	306.351	0.733	0	40	DCAB	
Cn1nnnc1-c1cccc(NC(=O)Cn2ccccc2=O)c1	32883010	VKDJJARHLGWWQC-UHFFFAOYSA-N	310.317	0.678	0	40	DCAB	
O=C(CN1CCC[C@H](O)C1)N1CCN(Cc2ccccc2)CC1	52875714	DLRFNRDXICNGRK-KRWDZBQOSA-N	317.433	0.788	0	40	DCAB	
CNC(=O)c1ncnnc1N(C)C(=O)NCc1ccccc1	551496	RPQKFQNBLZGUOH-UHFFFAOYSA-N	300.322	0.577	0	40	DCAB	
CC(C)C[C@@H](NS(C)(=O)=O)C(=O)N(C)Cc1cnn(C)c1	41997279	XEULOZGMXCIGRY-GFCCVEGCSA-N	316.427	0.342	0	40	DCAB	
CCC(=O)N(C)CCCNC(=O)c1nc2ccccc2c(=O)[nH]1	22471530	AVCUGRGPLKEXJD-UHFFFAOYSA-N	316.361	0.911	0	40	DCAB	
CCS(=O)(=O)CC(=O)Nc1cccc(-n2nnnc2C)c1	53502192	KIAICTYPYWTTKL-UHFFFAOYSA-N	309.351	0.344	0	40	DCAB	
O=C(N[C@@H]1CCCN(c2ncccn2)C1)N1CCC(CO)CC1	47101197	GCKAZVXJVKCCEC-CQSZACIVSA-N	319.409	0.859	0	40	DCAB	
CC(C)CO[C@@H](C)C(=O)N1CCCC[C@@H]1CNS(C)(=O)=O	42723718	MTHLTUDIHIJSAJ-QWHCGFSZSA-N	320.455	0.978	0	40	DCAB	
COC(=O)CN1C(=O)N/C(=C\c2cccc(OC)c2O)C1=O	100472711	AWPPFPGKKSNWLH-TWGQIWQCSA-N	306.274	0.467	0	40	DCAB	
Cn1c(=O)n(CC(=O)N[C@@H]2CCC[C@@H]2C(N)=O)c2ccccc21	76042442	SUQQTYQBXNKETP-WDEREUQCSA-N	316.361	0.110	0	40	DCAB	
CNC(=O)[C@H]1Cc2ccccc2CN1C(=O)Cn1cc(C)cn1	58332259	MXGHWCRGZFEDPU-OAHLLOKOSA-N	312.373	0.891	0	40	DCAB	
CN(Cc1nc2ccccc2c(=O)[nH]1)c1ccc2nnnn2n1	12879268	IYSALMHZKBYPFX-UHFFFAOYSA-N	308.305	0.392	0	40	DCAB	
C[C@@H](O)CN(CC(=O)N[C@@H]1CCCCNC1=O)c1ccccc1	65554287	JDIRGLYKHPZYDU-UKRRQHHQSA-N	319.405	0.659	0	40	DCAB	
O=C1CN(C(=O)CN2CCC[C@@H]2Cc2ccc(F)cc2)CCN1	65520351	AFSXFHDSPPEKLS-OAHLLOKOSA-N	319.380	0.791	0	40	DCAB	
COc1ccnc(N2CCN(C(=O)COCC3CC3)CC2)n1	65611359	QRRLPGWJBDSBKU-UHFFFAOYSA-N	306.366	0.560	0	40	DCAB	
Cc1cccc(CC(=O)NCc2cc(=O)n(C)c(=O)n2C)c1	6719934	FGNLLSPOKHRWEQ-UHFFFAOYSA-N	301.346	0.251	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CCC[C@H](C(N)=O)C2)cc1C	6826020	HNSSEIUUHCVWDR-NSHDSACASA-N	312.391	0.890	0	40	DCAB	
O=C(CSc1nnc(O)[nH]c1=O)N1CCCc2ccccc21	71405407	QFHZBKLRKTZMOM-UHFFFAOYSA-N	318.358	0.942	0	40	DCAB	
C[C@@H](C(=O)N1CCOCC1)N1CCN(C(=O)[C@H]2C[C@H]2C)CC1	71893168	XKPOWSITRBQZQU-RDBSUJKOSA-N	309.410	0.034	0	40	DCAB	
CCc1n[nH]c([C@@H]2CN(C(=O)[C@@H](C)n3cccn3)CCO2)n1	95402168	GHAGGBGHASTIDS-MNOVXSKESA-N	304.354	0.725	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CCN(C3CC3)C(=O)C2)c(C)c1	74812606	YFLDLMACATXHJD-UHFFFAOYSA-N	324.402	0.999	0	40	DCAB	
O=C(C[C@H]1C=CCC1)N[C@H]1CC(=O)N(CCN2CCOCC2)C1	75141582	FZKYQEIAQRWSLR-GJZGRUSLSA-N	321.421	0.392	0	40	DCAB	
COCc1nc(C2CCN(C(=O)c3cnn(C)c3)CC2)no1	72364401	XTCSGZBGJBKWCP-UHFFFAOYSA-N	305.338	0.969	0	40	DCAB	
CCCCC(=O)N([C@H]1CCS(=O)(=O)C1)[C@H](C)C(=O)OC	32641316	FKOUTUHZWHZKNC-MNOVXSKESA-N	305.396	0.754	0	40	DCAB	
S=C(NCCN1CCN(c2ncccn2)CC1)NC1CC1	44241807	MMEFFTLEZSIOGF-UHFFFAOYSA-N	306.439	0.225	0	40	DCAB	
COc1ccc([C@H](N)c2n[nH]c(CCN3CCOCC3)n2)cc1	95533700	PGJYGSIECMJSKS-HNNXBMFYSA-N	317.393	0.736	0	40	DCAB	
O=C([C@@H]1CC[C@@H]2[C@@H](CCN2C2CCOCC2)O1)N1CCOCC1	96100505	ANORAVCTGDRUPT-OAGGEKHMSA-N	324.421	0.646	0	40	DCAB	
Cc1cc([C@@H]2CN(C(=O)Cn3cccnc3=O)CCO2)ccn1	257230079	GASNYGNSMGZRLF-AWEZNQCLSA-N	314.345	0.547	0	40	DCAB	
Cc1nc[nH]c1CN1C[C@@H]2OCC(=O)N(C3CCOCC3)[C@H]2C1	257297120	RFYONFWPOCGUKT-GJZGRUSLSA-N	320.393	0.309	0	40	DCAB	
Cc1c[nH]c([C@@H]2COCCN2C(=O)c2ccc(=O)n(C)c2)n1	257329858	XLUSNKVCWUNQMB-LBPRGKRZSA-N	302.334	0.631	0	40	DCAB	
CCCn1nc(C)c(C(=O)N2CCO[C@](C)(C(=O)NC)C2)c1C	257268491	MLWWXBMBANLUAY-INIZCTEOSA-N	322.409	0.887	0	40	DCAB	
CCn1nc(C(C)C)cc1C(=O)N1CCO[C@](C)(C(N)=O)C1	257206084	BBTWOXWWOUTVMF-HNNXBMFYSA-N	308.382	0.743	0	40	DCAB	
CSCC[C@@H](NC(N)=O)C(=O)NC[C@H]1Cc2ccccc2O1	46278907	ZBDYJECVEDJIQL-VXGBXAGGSA-N	323.418	0.896	0	40	DCAB	
O=C(CN1CCN(C[C@@H](O)C2CC2)CC1)N1CCCCCC1	85436824	XVXUQSMBAHYWDH-MRXNPFEDSA-N	309.454	0.778	0	40	DCAB	
CCOC(=O)CSc1c(SCC(=O)OCC)c(=O)c1=O	26330891	QWDOATMUBSJNBD-UHFFFAOYSA-N	318.372	0.593	0	40	DCAB	
NC(=O)[C@@H]1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)C1	12985507	WJNVPTHUKZBECL-SSDOTTSWSA-N	314.271	0.845	0	40	DCAB	
COc1ncccc1C(=O)NC[C@@H]1COC[C@@H](OC)[C@H]1OC	643585608	UQWCCEPFIKGVIP-RTXFEEFZSA-N	310.350	0.496	0	40	DCAB	
CN1C[C@]2(COCC1=O)CN(Cc1cccc(F)c1)CCO2	2037980813	JHBZDTDKHSHEAO-MRXNPFEDSA-N	308.353	0.885	0	40	DCAB	
CCn1nccc1C(=O)N1C[C@@H]2OCCN(CCCOC)[C@H]2C1	2056223538	QWDLJVRFFJRMJN-GJZGRUSLSA-N	322.409	0.465	0	40	DCAB	
CCc1cnc(N2CCN(c3cc(=O)n(C)c(O)n3)CC2)nc1	1565519699	WYAPUEDTKDRVGD-UHFFFAOYSA-N	316.365	0.165	0	40	DCAB	
O=C(N1CCOC[C@@]2(C[C@@H](Cn3cnnc3)CO2)C1)C1(F)CC1	1565552659	ROMBLIMOZVKUAF-GXTWGEPZSA-N	324.356	0.414	0	40	DCAB	
CC(C)N1CCO[C@H]2CN(C(=O)c3cccc(=O)n3C)C[C@@H]21	1565550847	GUTOWIZGBFGSQG-KBPBESRZSA-N	305.378	0.319	0	40	DCAB	
COc1cccc(S(=O)(=O)NCC(=O)N2CCCCC2)c1	387228	MLHQSZZMMJHCBB-UHFFFAOYSA-N	312.391	0.986	0	40	DCAB	
Cn1c(=O)c2nc(SCc3cccnc3)n(C)c2n(C)c1=O	4304080	WLEOLYQOBLJSPQ-UHFFFAOYSA-N	317.374	0.658	0	40	DCAB	
CCOc1ccccc1NC(=O)CSc1nncc(=O)n1N	4338118	KJDQOKLMJGXZHV-UHFFFAOYSA-N	321.362	0.482	0	40	DCAB	
COC(=O)Cn1c(=O)[nH]c2sc3c(c2c1=O)CC(C)(C)OC3	8739545	XKDAQSJMRUIZSE-UHFFFAOYSA-N	324.358	0.776	0	40	DCAB	
CN(C[C@@H](O)C(F)(F)F)C1CN(c2ccc3nncn3n2)C1	585592834	UPODKCIHFANZEV-SECBINFHSA-N	316.287	0.168	0	40	DCAB	
Cc1ccc(-c2cc(C(=O)NCCNS(C)(=O)=O)on2)cc1	31276806	HTQSLYKJFHTYPC-UHFFFAOYSA-N	323.374	0.929	0	40	DCAB	
Cc1noc(C)c1CC(=O)NC1CCN(S(C)(=O)=O)CC1	40497294	YPAGWENNOPKVCU-UHFFFAOYSA-N	315.395	0.374	0	40	DCAB	
O=C([C@@H]1C[C@@H](O)CN1)N1CCN(c2cccc(Cl)c2)CC1	20434243	JUFWSTBDMAHEJE-KGLIPLIRSA-N	309.797	0.711	0	40	DCAB	
CCC(Nc1ccc(C(=O)O)cc1)=C1C(=O)NC(=O)NC1=O	101048427	ITDZVXADRPFMLY-UHFFFAOYSA-N	303.274	0.827	0	40	DCAB	
COc1cn(CC(=O)NC[C@@H]2C[C@H]3C=C[C@H]2C3)c(CO)cc1=O	101715354	CIOVCFSTYXBSCT-AVGNSLFASA-N	318.373	0.678	0	40	DCAB	
CCNC(=O)CNC(=O)[C@H]1CCCN(C(=O)c2cccs2)C1	32759691	XNOLMNXTDMHGNY-NSHDSACASA-N	323.418	0.853	0	40	DCAB	
C[C@@H]1C[C@@H](OC(=O)c2cccc(NS(C)(=O)=O)c2)C(=O)O1	32736392	JGAJWDZBQGHALH-LDYMZIIASA-N	313.331	0.919	0	40	DCAB	
O=C(Cn1cccnc1=O)NCCc1ccc2c(c1)OCO2	32713602	QTGSGRZUJRKKIY-UHFFFAOYSA-N	301.302	0.331	0	40	DCAB	
C[C@]1([C@@H]2CCCN(CCOCC(F)(F)F)C2)NC(=O)NC1=O	76059165	FOKKHPMMYJAFAV-BXKDBHETSA-N	323.315	0.875	0	40	DCAB	
O=S1(=O)CC[C@H](S(=O)(=O)N2CCc3ccccc3C2)C1	4369569	UQDHDFQTCKXOBF-ZDUSSCGKSA-N	315.416	0.562	0	40	DCAB	
CN(C)c1ncccc1CNC(=O)C1CCN(C(N)=O)CC1	46940726	VNQZCIOSXHEGOX-UHFFFAOYSA-N	305.382	0.555	0	40	DCAB	
C[C@H](Cn1ccnc1)NC(=O)N1CCN(c2ncccn2)CC1	47028707	BTKNEYFJLPUJCY-CYBMUJFWSA-N	315.381	0.593	0	40	DCAB	
COC(=O)COC(=O)c1ccc(CCNS(C)(=O)=O)cc1	22886827	UJIXDECXYWJURK-UHFFFAOYSA-N	315.347	0.108	0	40	DCAB	
CN1CCN(C(=O)[C@@H]2CCS(=O)(=O)C2)[C@H](c2ccccc2)C1	36068085	NYVKDMCDBCYQAU-CABCVRRESA-N	322.430	0.936	0	40	DCAB	
CC(C)[C@H](CNC(=O)[C@@H]1CCCCN1S(C)(=O)=O)N(C)C	44870153	GVTVUWKGVHZKNS-STQMWFEESA-N	319.471	0.503	0	40	DCAB	
CCc1ccc(OCC(=O)N[C@@H](C)C(=O)N2CCOCC2)cc1	58264612	TVBNZJBDEFPCTN-ZDUSSCGKSA-N	320.389	0.991	0	40	DCAB	
COC(=O)C[C@@H]1C(=O)NCCN1Cc1ncc(C(C)(C)C)o1	58202135	BQABHDSEBOKBSV-SNVBAGLBSA-N	309.366	0.836	0	40	DCAB	
COC[C@@H](C)NC(=O)C1=NN(c2ccc(F)cc2)[C@@H](C(N)=O)C1	44908111	CNVVMRYXAXOXEK-NOZJJQNGSA-N	322.340	0.397	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)N[C@@H](C)[C@H]2CCCO2)n(C)c1	27883794	AAVPNTYKALHYSJ-JOYOIKCWSA-N	315.395	0.231	0	40	DCAB	
C[C@@H](O)CNC(=O)c1nc(CC(=O)NCc2ccccc2)no1	36366662	URDKHIHHGJFFPP-SNVBAGLBSA-N	318.333	0.039	0	40	DCAB	
CCN1C[C@H](C(=O)NCc2cccnc2-n2cccn2)CC1=O	48168475	SITYUCQWNSSBSQ-CYBMUJFWSA-N	313.361	0.752	0	40	DCAB	
CSCC[C@H]1NC(=O)N(CC(=O)Nc2cc(C)on2)C1=O	3307351	JDEJGLFLTXKNIX-MRVPVSSYSA-N	312.351	0.595	0	40	DCAB	
CN(C)C(=O)C1CCN(c2cncc(-n3cccn3)n2)CC1	59373643	REAWUAWRYYBIEF-UHFFFAOYSA-N	300.366	0.967	0	40	DCAB	
Cn1c(SCC(=O)N2CCOC2=O)nnc1-c1cccnc1	12782392	JOCKQQPFIQFFBE-UHFFFAOYSA-N	319.346	0.948	0	40	DCAB	
O=C(CCN1CCN(CCO)CC1)NCCc1ccccc1	69656377	PYJGAFRWCZWFDZ-UHFFFAOYSA-N	305.422	0.345	0	40	DCAB	
CC(C)(C)NC(=O)CNC(=O)c1ccccc1S(C)(=O)=O	23695908	XXDPYKAYZUUGKE-UHFFFAOYSA-N	312.391	0.735	0	40	DCAB	
COCCNC(=O)c1c(N)n(N)c2nc3ccccc3nc12	5030732	LSTCJUZQBTYFQM-UHFFFAOYSA-N	300.322	0.257	0	40	DCAB	
Cn1cc([C@H]2C[C@H]2C(=O)N2CCN(CC(C)(C)O)CC2)cn1	69844768	ZBRQCBHYTWMNIG-ZIAGYGMSSA-N	306.410	0.439	0	40	DCAB	
Cn1c(=O)[nH]c(=O)c2c1nc1n2CCCN1Cc1ccccc1	5248873	XAVUIVRAQYFZAV-UHFFFAOYSA-N	311.345	0.834	0	40	DCAB	
CS(=O)(=O)N1CCC(CNC(=O)Nc2ccccn2)CC1	65537927	PMYKMGTYSLDBKQ-UHFFFAOYSA-N	312.395	0.875	0	40	DCAB	
Cn1c(=O)ccn(CC(=O)NC2(c3ccccc3)CCC2)c1=O	41788249	ILEMSVRXBBZFQS-UHFFFAOYSA-N	313.357	0.743	0	40	DCAB	
CC[C@H](C)NC(=O)Cn1nc(C)c(S(=O)(=O)N(C)C)c1C	7024297	XCCBXNUPCSALDH-VIFPVBQESA-N	316.427	0.665	0	40	DCAB	
Cc1cnn(C[C@H]2CN(CC(=O)NCc3ccco3)CCO2)c1	71186459	FSEXJEHYKZBDJY-OAHLLOKOSA-N	318.377	0.802	0	40	DCAB	
Nc1nnc(SCC(=O)Nc2ncc3c(n2)CCCC3=O)[nH]1	9287312	CWAZECFVYWSGMO-UHFFFAOYSA-N	319.350	0.427	0	40	DCAB	
C[C@@H](c1nc(C2CC2)no1)N1CCN([C@@H]2CCOC2=O)CC1	69418623	BTCGNRKSRLVKIS-CMPLNLGQSA-N	306.366	0.941	0	40	DCAB	
CC(C)COC[C@@H](C)NC(=O)NC[C@H]1CN(C)CCN1C	71897754	KGMCOPBFPGSCQL-KGLIPLIRSA-N	300.447	0.593	0	40	DCAB	
CNC(=O)CCNS(=O)(=O)c1ccccc1Br	9647758	QQEXJDLKQKKYJY-UHFFFAOYSA-N	321.196	0.864	0	40	DCAB	
COc1ncccc1NC(=O)C[C@H](CN1CCOCC1)C(=O)O	72403600	FVZDFSMNXIDTIA-LLVKDONJSA-N	323.349	0.452	0	40	DCAB	
C[C@H]1CCCN(S(=O)(=O)NCC(=O)Nc2ccccn2)C1	84697566	DTLOURKLLOFYAG-NSHDSACASA-N	312.395	0.586	0	40	DCAB	
CN(Cc1cc(-c2ccco2)on1)C(=O)C[C@@H]1NC(=O)NC1=O	97915174	TUJILYITSKDZIG-VIFPVBQESA-N	318.289	0.491	0	40	DCAB	
NC(=O)NC(=O)CCNS(=O)(=O)c1ccccc1Cl	79099913	CXFBTFVRWYKFTF-UHFFFAOYSA-N	305.743	0.203	0	40	DCAB	
C[C@@H]1CN(C)CCN1C(=O)Cn1nc(-c2ccccc2)oc1=O	89938105	IQNMRGCBAZPMOB-GFCCVEGCSA-N	316.361	0.666	0	40	DCAB	
CS(=O)(=O)NCCN1CC[C@H]2[C@@H](CCCN2C2CC2)C1	195544700	BGPPRHXOMFBJTR-JSGCOSHPSA-N	301.456	0.484	0	40	DCAB	
CC1(C)O[C@H]2[C@@H](CO)O[C@@H](n3cnc4c(=S)[nH]cnc43)[C@@H]2O1	97844335	HXZCOKXEDYVENB-IQEPQDSISA-N	324.362	0.899	0	40	DCAB	
COCC(=O)N1CC[C@H]2[C@@H]1CCC(=O)N2CCN1CCCC1	96064688	BBSRVUPPODVSHQ-KBPBESRZSA-N	309.410	0.321	0	40	DCAB	
Cc1cc(CC[C@H]2CN(C(=O)c3cc[nH]n3)CCO2)ncn1	257333660	YCMOGFJQDWWOBZ-ZDUSSCGKSA-N	301.350	0.982	0	40	DCAB	
O=C(Cn1cccn1)N[C@@H]1CCCC[C@@H](N2CCCC2)[C@@H]1O	257275225	NOKXTCYFEGVMJS-IIAWOOMASA-N	306.410	0.767	0	40	DCAB	
CN(CC(=O)N1CCC[C@H](C(=O)O)C1)C(=O)c1cscn1	262099051	DGTBSFWGNRCTIN-VIFPVBQESA-N	311.363	0.538	0	40	DCAB	
COC(=O)[C@@H]1c2ccsc2CCN1C(=O)[C@H]1CC(=O)N(C)C1	90608640	DWRPOCQSRLDXIZ-ZANVPECISA-N	322.386	0.825	0	40	DCAB	
CN(C)c1ccc([C@H](O)CNC(=O)C(=O)NC2CCCC2)cc1	90611895	AZZAWLYWXJZNPY-OAHLLOKOSA-N	319.405	0.961	0	40	DCAB	
CCOc1ccc(S(=O)(=O)N[C@@H]2CCC(=O)NC2=O)cc1	89756445	DMAPKFNSCVXLQU-LLVKDONJSA-N	312.347	0.169	0	40	DCAB	
Cc1nnc2ccc(N3CC(N(C)c4ncncc4F)C3)nn12	585593317	QFDAJVXYUFVRLM-UHFFFAOYSA-N	314.328	0.687	0	40	DCAB	
CCc1nc(N2CCOCC2)ncc1C(=O)N1CC[C@H](CO)C1	19521522	CIJKNYMVZHCNSQ-LBPRGKRZSA-N	320.393	0.330	0	40	DCAB	
CN(C)C(=O)CN1CCN(C(=O)c2ccn(C(F)F)n2)CC1	19581241	NWYUCDXYUVRZGH-UHFFFAOYSA-N	315.324	0.124	0	40	DCAB	
CC(C)(C)OC(=O)NCC(=O)N1CC(F)(F)C[C@H]1C(=O)O	910425715	GXPAIFWMFQDJPK-ZETCQYMHSA-N	308.281	0.832	0	40	DCAB	
Cc1ccnc(N2CCN(c3nccn4c(C)nnc34)CC2)n1	1889138791	AAVSTAIGVYXHME-UHFFFAOYSA-N	310.365	0.858	0	40	DCAB	
Cc1cc(=O)oc(C)c1C(=O)OCC(=O)NC[C@@H]1CCCO1	26008757	LIFVZXQTBNEFIV-NSHDSACASA-N	309.318	0.709	0	40	DCAB	
C[C@H](c1ccc(OC(F)(F)F)cc1)N(CC(N)=O)CC(N)=O	31469789	SWVDVVMBENAZQR-MRVPVSSYSA-N	319.283	0.919	0	40	DCAB	
Cc1cncc(C(=O)N2CC[C@@H]3OCC(=O)N(C)C[C@H]3C2)n1	2037984546	FHADDWSTIBMHDH-AAEUAGOBSA-N	304.350	0.104	0	40	DCAB	
CCn1cc(CN2CCO[C@]3(CO[C@H](C(=O)NC)C3)C2)cn1	2056225733	ABILGHCIQICOJF-ZFWWWQNUSA-N	308.382	0.009	0	40	DCAB	
CN(C)[C@H]1CCOC2(CCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)CC2)C1	1565551917	USDUTSLTPLVCLU-BYNSBNAKSA-N	308.422	0.981	0	40	DCAB	
C[C@H]1CN(C(=O)NC2CCN(S(C)(=O)=O)CC2)C[C@@H](C)O1	40511853	ACZISVXBWXGTBR-PHIMTYICSA-N	319.427	0.229	0	40	DCAB	
C[C@H]1CN(C(C)(C)CNC(=O)c2ccc(=O)[nH]n2)C[C@H](C)O1	21048149	NDYDKAIAWRVPBY-QWRGUYRKSA-N	308.382	0.388	0	40	DCAB	
NC(=O)[C@H]1CCN(c2ccc3nnc(C(F)(F)F)n3n2)C1	52393412	SBPFXYNLGILGOI-LURJTMIESA-N	300.244	0.455	0	40	DCAB	
COC(=O)[C@H](C)NC(=O)CCN1C(=O)c2ccccc2C1=O	3070430	VEVVGBYNCKPVOA-VIFPVBQESA-N	304.302	0.350	0	40	DCAB	
C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCCO	8223263	GFXCKLCYLXGHKB-MRVPVSSYSA-N	306.771	0.115	0	40	DCAB	
COC(=O)COC(=O)c1cc(NC(C)=O)cc(NC(C)=O)c1	22132664	OCYZCJJQOOXEBV-UHFFFAOYSA-N	308.290	0.933	0	40	DCAB	
Cc1csc(=O)n1CC(=O)OCC(=O)NCc1ccco1	22370916	OICJHMPDKOZBPN-UHFFFAOYSA-N	310.331	0.671	0	40	DCAB	
CCN(CC)C(=O)c1cc(OCC(=O)N2CCCC2)n(C)n1	57355302	BYSGUCVHMVIQHA-UHFFFAOYSA-N	308.382	0.903	0	40	DCAB	
COc1ccccc1N1CC[C@H](CNC(=O)C(=O)NC2CC2)C1	69950862	FIUREIQAOIAXSZ-GFCCVEGCSA-N	317.389	0.916	0	40	DCAB	
NC(=O)C(NC(=O)CC1CCC(c2ccccc2)CC1)C(N)=O	72273249	CCUKTERWMDROON-UHFFFAOYSA-N	317.389	0.806	0	40	DCAB	
O=C(CCCn1cccn1)N1CCN([C@H]2CCC[C@@H]2O)CC1	72269013	OFILMCOPBRWIQA-GJZGRUSLSA-N	306.410	0.721	0	40	DCAB	
CCOc1ccc(CN(C)C(=O)Cn2cnnn2)cc1OC	8327643	QPLKSEICMOLRIC-UHFFFAOYSA-N	305.338	0.739	0	40	DCAB	
C[C@@H]1CCC[C@@H](NC(=O)COC(=O)c2cc(=O)[nH]c(=O)[nH]2)[C@@H]1C	6049249	NHELRXVCDFDFDQ-OPRDCNLKSA-N	323.349	0.161	0	40	DCAB	
CCc1ncc(C(=O)NCCn2nc3ccccn3c2=O)s1	65108532	GEPPCTXJBPOXHJ-UHFFFAOYSA-N	317.374	0.945	0	40	DCAB	
COCCNC(=O)CN1CCN(c2nc(C)cs2)[C@@H](C)C1	69873548	ZCWDGQDOHGMVLK-LBPRGKRZSA-N	312.439	0.725	0	40	DCAB	
CCNC(=O)[C@H](C)NC(=O)CCn1c(=O)oc2ccccc21	7648880	KODDDEPQCVRUEA-JTQLQIEISA-N	305.334	0.625	0	40	DCAB	
Cn1cc(C(=O)NC2CCN(C[C@@H](O)C(F)(F)F)CC2)cn1	97141587	BCPMHCUYWOVFSK-LLVKDONJSA-N	320.315	0.538	0	40	DCAB	
Cn1nc2c(cc1=O)CN(Cc1nnc(-c3ccco3)o1)CC2	72302419	SOZAHUYRIFMWSN-UHFFFAOYSA-N	313.317	0.982	0	40	DCAB	
O=C(CNC(=O)c1cnccn1)Nc1nc2c(s1)CCC2	72405125	FZYRPNPESFUWKI-UHFFFAOYSA-N	303.347	0.790	0	40	DCAB	
O=C(NC[C@H](O)CN1CCOCC1)c1coc2ccccc12	95442338	ULCFJEACZODAJO-LBPRGKRZSA-N	304.346	0.856	0	40	DCAB	
O=C(Nc1cccnc1N1CCCC1)N1C[C@H](O)C[C@H]1CO	95445356	GNQOIFNJFKRQKC-NWDGAFQWSA-N	306.366	0.641	0	40	DCAB	
Nc1c(C(=O)N[C@H]2C=CS(=O)(=O)C2)sc2nccnc12	88859909	LODHRDQFCQCDAP-LURJTMIESA-N	310.360	0.314	0	40	DCAB	
O=C(O)[C@@H]1[C@@H]2C(=O)N(CCCn3ccnc3)C[C@]23C=C[C@H]1O3	34785021	HNARYFHSHQGQAZ-NWJSVONSSA-N	303.318	0.140	0	40	DCAB	
CN(CCC(=O)N1CCO[C@@](C)(C(N)=O)C1)Cc1cccnc1	72379793	BCQFLNOHKQDTKB-MRXNPFEDSA-N	320.393	0.006	0	40	DCAB	
COCCN1CCC[C@@H](Nc2nc(O)c3cnn(C)c3n2)C1	521332210	NCUBJJDAXZMQAG-SNVBAGLBSA-N	306.370	0.592	0	40	DCAB	
CC(=O)NCCCOC(=O)[C@H]1CCCN1C(=O)c1ccco1	78442872	CYWFPOUDPVUNNP-GFCCVEGCSA-N	308.334	0.954	0	40	DCAB	
Cc1c(CCC(=O)NC[C@@]2(O)CN3CCC2CC3)cnn1C	563842905	QQSKMUDFJZAVDD-MRXNPFEDSA-N	306.410	0.234	0	40	DCAB	
O=C(c1ccc(=O)[nH]c1)N1CCC[C@H](Oc2cccnn2)C1	225451325	JYLZBFZLEVLJIR-LBPRGKRZSA-N	300.318	0.849	0	40	DCAB	
Cn1cc(CN2CCN3C[C@H](Oc4cncnc4)C[C@H]3C2)cn1	96183362	BDOKEOIAYFGAGM-LSDHHAIUSA-N	314.393	0.548	0	40	DCAB	
COC(=O)[C@H]1C(=O)C[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]1N2C	95869839	QPYKIWXBVZLRRH-CKYFFXLPSA-N	312.366	0.668	0	40	DCAB	
NC(=O)[C@H]1CCN(C(=O)NCCc2ccc3c(c2)OCCO3)C1	43080482	FRPZJBVUHCLMMZ-LBPRGKRZSA-N	319.361	0.517	0	40	DCAB	
Cc1c[nH]c([C@@H]2COCCN2C(=O)c2cc(O)nc(O)n2)n1	257308353	TWKTYAMSZCINFI-VIFPVBQESA-N	305.294	0.133	0	40	DCAB	
COc1ccccc1CC(=O)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257293148	QOISQFCMICCPRY-HUUCEWRRSA-N	320.389	0.142	0	40	DCAB	
CCc1cc(C(=O)NC[C@@]2(O)CCN(c3ncccn3)C2)no1	257247903	JBCBULISZBFBQR-HNNXBMFYSA-N	317.349	0.398	0	40	DCAB	
C[C@@H](C(=O)N(C)CC(=O)N1CCC(C(=O)O)CC1)n1cccn1	262499391	HVEIFIFJXTUDTN-NSHDSACASA-N	322.365	0.226	0	40	DCAB	
Cc1cc(S(=O)(=O)N2CCOC[C@H]2C(=O)O)c(F)cc1F	275109170	MQTAOEGDALEELJ-JTQLQIEISA-N	321.301	0.747	0	40	DCAB	
Cc1ccc(CN(C[C@H](O)CO)[C@@H]2CCS(=O)(=O)C2)cc1	575422767	WLRRZJBWLXEDEF-CABCVRRESA-N	313.419	0.337	0	40	DCAB	
CN(C)C(=O)NC[C@@H]1CN(Cc2cnn(C)c2)Cc2ccnn21	585112849	WAEUSZAWGDFMNK-CQSZACIVSA-N	317.397	0.445	0	40	DCAB	
CN(C(=O)NC1(C(=O)O)CCCCC1)[C@H]1CCS(=O)(=O)C1	40591395	DBOROXNTLJTQSR-JTQLQIEISA-N	318.395	0.602	0	40	DCAB	
CN1C[C@H]2CN(C(=O)COc3ccccc3)CC[C@@H]2OCC1=O	2037985435	JSDQNOFYEDZFDL-ZFWWWQNUSA-N	318.373	0.771	0	40	DCAB	
O=C(CN1CCO[C@@H](C(=O)NC2CC2)C1)NCc1ccccc1	2087066578	XCOAZDOZSWXOHY-OAHLLOKOSA-N	317.389	0.282	0	40	DCAB	
O=C(CSc1nc2[nH]ncc2c(=O)[nH]1)NCc1ccco1	4249661	AKQJINCWMLCVCN-UHFFFAOYSA-N	305.319	0.648	0	40	DCAB	
Cc1cccc([C@@H]2NC(=O)NC3=C2C(=O)N(C[C@@H](C)O)C3)c1	12346161	ZERPOGBWZUIPNS-YGRLFVJLSA-N	301.346	0.826	0	40	DCAB	
CC(C)[C@@H](NC(N)=O)C(=O)NCc1ccc2c(c1)OCCO2	40457487	CFDFHOUULCCFBB-CYBMUJFWSA-N	307.350	0.767	0	40	DCAB	
O=C(NC[C@H]1CCCO1)[C@H](Cc1ccccc1)n1cnnn1	40480623	VZORCFVLTOVOQC-KGLIPLIRSA-N	301.350	0.752	0	40	DCAB	
CN1N=C(C(=O)N2CCN(Cc3ccco3)CC2)CCC1=O	40480924	VAZAQOUFHIIZGE-UHFFFAOYSA-N	304.350	0.532	0	40	DCAB	
C[C@@H]1CCCC[C@H]1NC(=O)CS(=O)(=O)c1nncn1C	40539996	GOBKPIBYMUQOPU-NXEZZACHSA-N	300.384	0.284	0	40	DCAB	
O=C(CN1CCc2sccc2C1)N[C@H]1CCCCNC1=O	40528228	VKMSNNZQMFZUAT-LBPRGKRZSA-N	307.419	0.891	0	40	DCAB	
COc1ccc(S(=O)(=O)NCCC(=O)N2CCCC2)cc1	215967	LCKLDPPJKJWMDN-UHFFFAOYSA-N	312.391	0.986	0	40	DCAB	
CCOCCCNC(=O)C1=NN(c2ccccc2)C(=O)[C@@H](C)N1	32659316	JOEDZCSNQSSKEP-GFCCVEGCSA-N	318.377	0.868	0	40	DCAB	
CN(C[C@H](O)[C@@H](O)CN(C)C(=S)S)C(=S)S	1661135	OCIGMFLVUYMMEB-WDSKDSINSA-N	300.496	0.001	0	40	DCAB	
CC(=O)N1CCN(C(=O)Cn2c(=O)cnc3ccccc32)CC1	3438437	NIWQHTISFIYOOF-UHFFFAOYSA-N	314.345	0.087	0	40	DCAB	
Cc1c(C(=O)O[C@@H](C)C(N)=O)sc2nc3n(c(=O)c12)CCC3	6216924	YKYHQZGRXNSVTL-ZETCQYMHSA-N	321.358	0.743	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=S)N[C@H]2C[C@H]3CC[C@@H]2C3)CC1	6850082	SJVGEJSXUISJDM-TUAOUCFPSA-N	317.480	0.627	0	40	DCAB	
Cc1nn(C)c(C)c1CC(=O)/N=c1/[nH]nc(-c2ccccn2)[nH]1	53525756	HQPKVDKRRCZNNZ-UHFFFAOYSA-N	311.349	0.820	0	40	DCAB	
CC(C)NC(=O)CN(C)CC(=O)/N=c1\cc[nH]n1[C@H](C)C1CC1	104864973	XUOILENAGPXTRW-WOVJWYHUSA-N	321.425	0.671	0	40	DCAB	
Cc1noc(COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)n1	25446796	NFMAJBIHAKIJFK-UWVGGRQHSA-N	307.306	0.596	0	40	DCAB	
CN(CC(=O)O)C(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21	104530327	FCDUPOLHSWBTFL-PTRXPTGYSA-N	315.395	0.255	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCC2(C(N)=O)CCOCC2)cc1	48009713	DNNCLRWJKJXDSU-UHFFFAOYSA-N	312.391	0.555	0	40	DCAB	
CC(=O)N1CCN(C(=O)C[C@@H]2OC(=O)c3ccccc32)CC1	3360386	BNAUHUMLQUDITK-AWEZNQCLSA-N	302.330	0.979	0	40	DCAB	
C[C@@H]1CN(C(=O)Cc2nn(C)c(=O)c3ccccc23)CCO1	11497235	LOWVEPRQCSMRGP-LLVKDONJSA-N	301.346	0.723	0	40	DCAB	
O=C(COC(=O)c1ccccc1O)NC(=O)NCC(F)(F)F	9737749	CDKXIXUWHQVFMO-UHFFFAOYSA-N	320.223	0.937	0	40	DCAB	
CN(C)C(=O)CN(C)S(=O)(=O)c1cccc2nsnc12	19112336	FCEXPYURXCDECB-UHFFFAOYSA-N	314.392	0.400	0	40	DCAB	
O[C@@H](CNCCCCNC[C@H](O)C(F)(F)F)C(F)(F)F	4050482	ODDKDYALYCGAFA-YUMQZZPRSA-N	312.254	0.792	0	40	DCAB	
Cc1c(CC(=O)N2CCOCC2)c(=O)oc2cc(O)cc(O)c12	13627814	AVNPESVRVSGPSX-UHFFFAOYSA-N	319.313	0.914	0	40	DCAB	
O=C(NC[C@@H]1COCCO1)Nc1cc(C(F)(F)F)c[nH]c1=O	65466920	QTPOBFQECSGACL-MRVPVSSYSA-N	321.255	0.931	0	40	DCAB	
O=C(NCCN1C(=O)Cc2ccccc21)N1CCC[C@@H](CO)C1	69420882	NTALZVPLHLXMJH-CYBMUJFWSA-N	317.389	0.990	0	40	DCAB	
COc1cccc(S(=O)(=O)CCN(C)CC(=O)N(C)C)c1	69588994	VQZKVNUWPCFDJH-UHFFFAOYSA-N	314.407	0.489	0	40	DCAB	
CCCN1CCN(C(=O)c2ccc(=O)n(CCOC)n2)CC1	97527658	OMIUFFSODWXACT-UHFFFAOYSA-N	308.382	0.058	0	40	DCAB	
O=S(=O)(Cc1ccon1)N1CCN(Cc2cccnc2)CC1	78947772	RTGKWEVEHXJAEF-UHFFFAOYSA-N	322.390	0.717	0	40	DCAB	
Cc1cc(CN2CCN(C(=O)c3ccc(=O)n(C)c3)CC2)no1	95951305	NTUBETKYHFEHDL-UHFFFAOYSA-N	316.361	0.640	0	40	DCAB	
CN1C(=O)N[C@](C)([C@H]2CCCN(CCn3cccn3)C2)C1=O	89914265	LNQBNYBNJPXQRZ-SWLSCSKDSA-N	305.382	0.535	0	40	DCAB	
CNc1nc(N2CCN(CCO)CC2)nc2c1C(=O)CCC2	20478178	KDGBETXLARZVIP-UHFFFAOYSA-N	305.382	0.152	0	40	DCAB	
COC(=O)Cc1csc(NC(=O)c2ccc(=O)n(C)n2)n1	31762818	SBIYGOUVQLQVLX-UHFFFAOYSA-N	308.319	0.205	0	40	DCAB	
Cc1cccc2c(=O)c(C(=O)NCCN3CCOCC3)c[nH]c12	35288828	SKULHUMDFKPKFO-UHFFFAOYSA-N	315.373	0.899	0	40	DCAB	
CC(=O)N1CCN(c2cc(CC[C@H]3CCCN3)ncn2)CC1	72365057	GAEIVWPEJOSGBH-CQSZACIVSA-N	303.410	0.830	0	40	DCAB	
CS(=O)(=O)Nc1cc(NS(C)(=O)=O)cc(C(=O)O)c1	49946858	CTDVHEYCTAZTNA-UHFFFAOYSA-N	308.337	0.128	0	40	DCAB	
Cc1cc(-c2noc(CNC(=O)c3cccn(C)c3=O)n2)no1	225811605	SAGUNXSLYYUHRA-UHFFFAOYSA-N	315.289	0.662	0	40	DCAB	
O=C(NCCNC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1)C1CC1	43944891	LFNBADIOGVZHMT-GFCCVEGCSA-N	319.361	0.271	0	40	DCAB	
CCS(=O)(=O)N(C)CC(=O)Nc1ccc(NC(C)=O)cc1	225959248	QTYNISWLYHNWLU-UHFFFAOYSA-N	313.379	0.865	0	40	DCAB	
O=C(C1CCOCC1)N1C[C@@H]2OCCN(c3cnccn3)[C@@H]2C1	96248906	SLJRIXHJQFLHDA-KGLIPLIRSA-N	318.377	0.319	0	40	DCAB	
O=C(COCc1nc(-c2ccncc2)no1)NC[C@@H]1CCCO1	96182042	BAMYDIHBMLTOOL-LBPRGKRZSA-N	318.333	0.943	0	40	DCAB	
Cc1nc(CN2C[C@]3(CCN(C(=O)CCO)C3)CC2=O)cs1	96239446	MQGHGNSWWSYHLE-OAHLLOKOSA-N	323.418	0.785	0	40	DCAB	
c1nc(CN2CCC3(CC2)C[C@H](N2CCOCC2)CO3)c[nH]1	96074146	XXESZDRZPBSXLL-HNNXBMFYSA-N	306.410	0.865	0	40	DCAB	
CC(C)(CO)NC(=O)CCCNS(=O)(=O)c1ccccc1	95116907	XOKNFPVEWGMENA-UHFFFAOYSA-N	314.407	0.632	0	40	DCAB	
Cn1cc(N2C[C@@H]3CN(C(=O)c4ccco4)C[C@@H]3C2=O)cn1	96080773	XBLMMZPWTXBZIA-JQWIXIFHSA-N	300.318	0.748	0	40	DCAB	
O=C(c1cnccn1)N1C[C@H]2CN(Cc3cccnc3)C(=O)[C@H]2C1	96245089	BQGZEBZXXCBSIJ-KGLIPLIRSA-N	323.356	0.602	0	40	DCAB	
CNC(=O)[C@@H]1COC2(CN(Cc3ccccc3OC)C2)CN1C	248083236	QOSQMDGICJVOTR-AWEZNQCLSA-N	319.405	0.326	0	40	DCAB	
Cc1ccnc(O[C@@H]2CCOC3(C2)CN(S(C)(=O)=O)C3)n1	253479576	RFOKSXKSSXNEAU-LLVKDONJSA-N	313.379	0.357	0	40	DCAB	
CC(=O)N1CCC(O)(CN2CC[C@H](c3nccc(C)n3)C2)CC1	257265761	MADVDALDAMQXJB-HNNXBMFYSA-N	318.421	0.948	0	40	DCAB	
CN[C@H]1CC2(CCN(C(=O)c3cc(C)no3)CC2)OC[C@]1(C)O	257246332	ITPQOSLDPKFCIT-ZFWWWQNUSA-N	323.393	0.717	0	40	DCAB	
COC[C@H](C)n1ccc(NC(=O)N2CCC[C@@H](C(=O)OC)C2)n1	390835362	LVKXSRBRJIOBGR-NWDGAFQWSA-N	324.381	1.507	0	40	DCAB	
COC[C@@]1(CC(N)=O)CCCN1C(=O)Cc1ccnc(C)c1	585279393	YSJHHUHNXDKGFM-INIZCTEOSA-N	305.378	0.816	0	40	DCAB	
Cc1noc(C)c1C(=O)N1C[C@H](C(=O)NC2CC2)[C@H]2OCC[C@H]21	585109116	ADARASCTWDPPQA-OUCADQQQSA-N	319.361	0.800	0	40	DCAB	
O=C(CN1C(=O)CCC1=O)N1CCO[C@@H](Cc2ccccc2)C1	85473041	BYSHLDZQRUDYMF-AWEZNQCLSA-N	316.357	0.606	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1CSc1nnc([C@@H]2CCCN2)o1	5529311	WOJQMSUKFOCGGE-QMMMGPOBSA-N	309.351	0.471	0	40	DCAB	
COc1ccc(C[C@@H](NC(C)=O)C(=O)N2CCNCC2)cc1	13997788	WKBNDPHVGNEKMB-OAHLLOKOSA-N	305.378	0.174	0	40	DCAB	
CCn1nc(C(C)C)cc1C(=O)NCCNS(=O)(=O)CC	31218794	AQMFSVIGPFVFMN-UHFFFAOYSA-N	316.427	0.696	0	40	DCAB	
O=C(COc1ccccc1)NCc1noc([C@@H]2CCC(=O)N2)n1	1775964229	XRWKLAQJIOFBSE-NSHDSACASA-N	316.317	0.716	0	40	DCAB	biogenic,in-vitro
O=C(NC1CC1)[C@@H]1CN(C(=O)c2cc[nH]c2)C[C@H]2OCC[C@H]21	1565545163	YQZAZJLEWOKCIT-BFHYXJOUSA-N	303.362	0.770	0	40	DCAB	
COCCN1C(=O)CCC12CCN(C(=O)c1cc[nH]n1)CC2	1565545439	FDMSBYFTBUUXPH-UHFFFAOYSA-N	306.366	0.653	0	40	DCAB	
CCS(=O)(=O)Nc1cccc(N2CCCS2(=O)=O)c1	5328918	KQHKQAZCAGHSHA-UHFFFAOYSA-N	304.393	0.988	0	40	DCAB	
O=C(C1=NN[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12)c1ccco1	103540703	VOKDMUBTCYKEKH-YPMHNXCESA-N	309.281	0.980	0	40	DCAB	
C[C@@H](CNS(=O)(=O)c1ncn(C)c1Cl)N1CCOCC1	30338091	YPYCTBBPVAVXIC-VIFPVBQESA-N	322.818	0.073	0	40	DCAB	
CC[C@@]1(C)OC(=O)N(CCNC(=O)c2ccnn2C)[C@]1(C)O	140304	PMRRGRINOHJDSC-ZIAGYGMSSA-N	310.354	0.479	0	40	DCAB	
CCONC(=O)c1ccc(S(=O)(=O)NCCOC)cc1	32907425	LDFRYOPUBMITES-UHFFFAOYSA-N	302.352	0.293	0	40	DCAB	
CC(=O)N1CCc2cc(S(=O)(=O)N[C@H](C)C(=O)O)ccc21	2928246	FSNZTAFAGRWNDT-MRVPVSSYSA-N	312.347	0.347	0	40	DCAB	
C[C@H](C(=O)O)N(C)S(=O)(=O)c1ccc2c(c1)OCCO2	54053484	DMUUSWBTWASHDV-MRVPVSSYSA-N	301.320	0.551	0	40	DCAB	
Cn1ccnc1CC1CCN(C[C@@H](O)CN2CCOCC2)CC1	105903612	WDDCMACATUXSOL-MRXNPFEDSA-N	322.453	0.368	0	40	DCAB	
COCCNC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O	3280106	OFUPXZQHVGOKLO-INIZCTEOSA-N	317.345	0.143	0	40	DCAB	
NC(=O)N1CCC[C@H](C(=O)NCc2ccc3c(c2)OCCO3)C1	44872386	CBCVMTLBUCDQFY-LBPRGKRZSA-N	319.361	0.865	0	40	DCAB	
CN(C)C1(CNC(=O)C(=O)Nc2c[nH]ccc2=O)CCCC1	44920167	JDHZERPUOSRJDP-UHFFFAOYSA-N	306.366	0.304	0	40	DCAB	
COc1ccc([C@@H](NS(=O)(=O)N(C)C)c2nccn2C)cc1	27966090	VLUVTIQGHDCZPB-CYBMUJFWSA-N	324.406	0.914	0	40	DCAB	
Cc1cc(NC(=O)N2CCCN(S(C)(=O)=O)CC2)no1	12769636	JIYDXRJDGLKCPK-UHFFFAOYSA-N	302.356	0.482	0	40	DCAB	
N=c1sccn1CC(=O)Nc1ccc(S(N)(=O)=O)cc1	3851897	YJLQMPFLFVFQBF-UHFFFAOYSA-N	312.376	0.315	0	40	DCAB	
O=C(c1ccccc1-n1cnnn1)N1CCC[C@H](n2cncn2)C1	71847050	PRWRTHDSPXOOQF-LBPRGKRZSA-N	324.348	0.731	0	40	DCAB	
COC[C@@H](C)NC(=O)NCc1ccc(S(C)(=O)=O)cc1	65423326	SNPPLBMADLWSOD-SNVBAGLBSA-N	300.380	0.924	0	40	DCAB	
O=S(=O)(N[C@H]1CCCNC1)c1ccc2c(c1)OCCCO2	71397555	UWINAYZUHJGLHJ-NSHDSACASA-N	312.391	0.878	0	40	DCAB	
NS(=O)(=O)c1cccc(NC(=O)COC(=O)C2CCC2)c1	5935816	DEJBEYFZPWFCEP-UHFFFAOYSA-N	312.347	0.616	0	40	DCAB	
Cc1cccc(OC[C@H](O)CN[C@H]2CCc3ncnn3C2)c1	69740510	YNJAVRCAYRPNFY-UONOGXRCSA-N	302.378	0.931	0	40	DCAB	
C[C@H](NC(=O)c1n[nH]c2ccccc12)C(=O)N[C@H]1CCOC1	83967095	DPJPLGBZCWXPTO-UWVGGRQHSA-N	302.334	0.586	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc(CN2CCc3cncnc3C2)o1	95351545	OBDVFKKUMYQUCL-UHFFFAOYSA-N	322.390	0.878	0	40	DCAB	
O=C(Nc1nncs1)[C@H](Cc1ccccc1)n1cnnn1	73516208	QJHOCPAGUHZUDH-JTQLQIEISA-N	301.335	0.947	0	40	DCAB	
C[C@@H](CNC(=O)NCc1ccnc(N(C)C)c1)N1CCOCC1	89901124	RKTZODDDYIOCOU-ZDUSSCGKSA-N	321.425	0.668	0	40	DCAB	
C[C@@H](CNC(=O)C(=O)NCCN1CCOCC1)c1ccccc1	408706835	FSYBXLQBQQEUGF-AWEZNQCLSA-N	319.405	0.355	0	40	DCAB	
Cc1cc(=O)[nH]c(N2CCC(C(=O)N3CCSCC3)CC2)n1	72264977	JYPOOXIWBYLPSN-UHFFFAOYSA-N	322.434	0.870	0	40	DCAB	
COc1ccc(Cn2cc(C(=O)NCCN(C)C)nn2)cc1	72341626	DFVWLLAGEBCMJV-UHFFFAOYSA-N	303.366	0.626	0	40	DCAB	
O=S(=O)(NCCN1CCCCC1)c1cccc2nonc12	32578447	XTRHWAPMMKKFKW-UHFFFAOYSA-N	310.379	0.987	0	40	DCAB	
CN(Cc1cnc(N(C)C)nc1)C(=O)NC[C@H]1CC[C@@H](CO)O1	565458717	DXOWIFJAZKVHGL-OLZOCXBDSA-N	323.397	0.224	0	40	DCAB	
CC(C)(NCc1cnc(N2CCOCC2)nc1)P(=O)(O)O	218772137	UCMNTHTWLJWTJU-UHFFFAOYSA-N	316.298	0.317	0	40	DCAB	
C[C@@H]1CN(C)CCN1CC1CCN(C(=O)c2cnccn2)CC1	85468086	DPCNFZFMBYJARG-CQSZACIVSA-N	317.437	0.965	0	40	DCAB	
CN(Cc1ccco1)[C@@H]1CN(S(C)(=O)=O)[C@@H]2CCCO[C@H]12	96185992	BCPRTGGKXKAXBY-MCIONIFRSA-N	314.407	0.903	0	40	DCAB	
CCCS(=O)(=O)N1CCC[C@H]1C(=O)N(C)Cc1cc[nH]n1	330723331	CWMCUIQQCDLLJF-LBPRGKRZSA-N	314.411	0.572	0	40	DCAB	
CS(=O)(=O)NCc1cn2c(n1)CN(C(=O)c1ccco1)CC2	96197408	NXEPVIPTASGNRA-UHFFFAOYSA-N	324.362	0.181	0	40	DCAB	
O=C(c1ccnnc1)N1CC[C@@H]2[C@H]1CC(=O)N2c1cccnc1	96081336	WBBYFBBWFJBIGK-ZIAGYGMSSA-N	309.329	0.892	0	40	DCAB	
Cn1cccc(C(=O)Nc2nc3c(s2)C(=O)NCCC3)c1=O	96124377	XFGQRYSVURAHPQ-UHFFFAOYSA-N	318.358	0.770	0	40	DCAB	
CN(C)C(=O)CO[C@H]1CCOC2(C1)CN(Cc1ccncc1)C2	247957849	DGZSDVBLCAPLBG-HNNXBMFYSA-N	319.405	0.920	0	40	DCAB	
COCCC(=O)N1CCN(CCc2ccccc2)C[C@@H]1C(N)=O	257337924	YVAXODFTTABQSK-OAHLLOKOSA-N	319.405	0.264	0	40	DCAB	
CNC(=O)[C@@H]1CN(Cc2ncc[nH]2)CCN(C2CCOCC2)C1	257224596	FCMJRBOQCBVAMG-CYBMUJFWSA-N	321.425	0.069	0	40	DCAB	
CN(C)C(=O)COC[C@H]1Cc2c(ncn2C)CN1C1CCC1	585094709	IRYZIYMJWRRDGQ-CYBMUJFWSA-N	306.410	0.804	0	40	DCAB	
NC(=O)C[C@]1(O)COCCN(C(=O)C2CCC(F)(F)CC2)C1	585280375	GHVPRACBJHBPOX-CYBMUJFWSA-N	320.336	0.277	0	40	DCAB	
CC(=O)N1C[C@@H]2C[C@H](C)N(c3ccc4nnc(C)n4n3)[C@H]2C1	1888842834	KNOIVOHEVZKIGB-XDTLVQLUSA-N	300.366	0.878	0	40	DCAB	
CN(CC1CN(c2ncnc3c2CCCC3)C1)S(C)(=O)=O	1888844398	ZESFHAGBNZBKDP-UHFFFAOYSA-N	310.423	0.683	0	40	DCAB	
O=C([C@H]1CN(c2ccnc(C3CC3)n2)CCO1)N1CCOCC1	1889108476	RGZKRXUTCQYHJZ-CYBMUJFWSA-N	318.377	0.418	0	40	DCAB	
Cc1nc(N2CC[C@H](N3CCOC3=O)C2)c2cnn(C)c2n1	853806269	BUQLIFNELGSSPL-JTQLQIEISA-N	302.338	0.703	0	40	DCAB	
O=C1CN(CC(=O)Nc2ccnn2Cc2ccccc2)CCN1	28932876	DYPWZBFJXAYZPW-UHFFFAOYSA-N	313.361	0.302	0	40	DCAB	
Cc1ccc(C)c(S(=O)(=O)N2CCN(CC(=O)O)CC2)c1	35126633	LKVVRSIMQWXENV-UHFFFAOYSA-N	312.391	0.694	0	40	DCAB	
CC(=O)N1CCN(CC(=O)N2CCc3ccccc3C2)CC1	36021653	MSOFUVWWPSNZEJ-UHFFFAOYSA-N	301.390	0.735	0	40	DCAB	
CC(=O)N1CCN([C@@H](C)C(=O)NC(=O)NC2CCCCC2)CC1	36308195	SDPBIROGPWJYDZ-LBPRGKRZSA-N	324.425	0.698	0	40	DCAB	
CC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC[C@H](O)CN(CCO)CCO)C2	245173991	YFIFEYBQMMKHOO-IVSAIRAKSA-N	315.454	0.865	0	40	DCAB	
Cc1ccc(Cn2c(=O)c3cccnc3n(CC(N)=O)c2=O)cc1	6805110	QJEKNNXORGTQHB-UHFFFAOYSA-N	324.340	0.400	0	40	DCAB	
Cc1ccc(-n2ncc3c(C)nn(CC(N)=O)c(=O)c32)c(C)c1	13970979	NENXSIGROHWWLT-UHFFFAOYSA-N	311.345	0.993	0	40	DCAB	
O=C([C@@H]1CN(c2ncnc3n[nH]cc23)CCO1)N1CCCCC1	2086854650	PBLQLJDMBKWHHM-LBPRGKRZSA-N	316.365	0.571	0	40	DCAB	
CN(C)c1nc(CNC(=O)/C=C/c2ccco2)nc(N(C)C)n1	575607440	NJFROILRMYWNOJ-BQYQJAHWSA-N	316.365	0.926	0	40	DCAB	
COC(=O)[C@H](C)NC(=O)CCCn1nnc2ccccc2c1=O	32072842	PFMXWAWNESAUQV-JTQLQIEISA-N	318.333	0.249	0	40	DCAB	
O=C(O)[C@H](CO)NS(=O)(=O)c1ccc(Br)cc1	91139	ZNIKCDQUKAIUGM-QMMMGPOBSA-N	324.152	0.173	0	40	DCAB	
O=C(NCc1cccnc1)N1CCN(C[C@H]2COCCO2)CC1	69971742	LRJMTKUKLAQXGQ-HNNXBMFYSA-N	320.393	0.324	0	40	DCAB	
Cc1cccc(/C=C/C(=O)N2CCN(S(N)(=O)=O)CC2)c1	102166205	HAZSJAMUTYUPTK-AATRIKPKSA-N	309.391	0.356	0	40	DCAB	
O=C1C[C@@H](C(=O)O)N(C(=O)Oc2ccccc2)[C@H](C(=O)O)C1	1592467	HIANOWHRSCWASQ-QWRGUYRKSA-N	307.258	0.757	0	40	DCAB	
Cn1nccc1CNC(=O)CNS(=O)(=O)c1cccs1	24650555	FZUCXIYTIXCDOX-UHFFFAOYSA-N	314.392	0.076	0	40	DCAB	
O=C(c1cccnc1-n1cncn1)N1CCN(CC2CC2)CC1	55672918	XUERHVSTWKDNEC-UHFFFAOYSA-N	312.377	0.830	0	40	DCAB	
NC(=O)N1CCC[C@@H](C(=O)NCCc2ccc3c(c2)OCO3)C1	44872662	WGZOMKBQFCFJFH-GFCCVEGCSA-N	319.361	0.865	0	40	DCAB	
CC(=O)N[C@@](C)(C(=O)N1CCO[C@@H](c2nc(C)n[nH]2)C1)C1CC1	76045280	GZKVTVKRDSOZRH-IUODEOHRSA-N	321.381	0.318	0	40	DCAB	
Cc1noc(C)c1CS(=O)(=O)CC(=O)NC[C@@H]1CCCO1	44938114	LEQUHDCAGHSJIG-NSHDSACASA-N	316.379	0.501	0	40	DCAB	
Cc1cccc(NC(=O)Cc2cnc3n(C)c(=O)[nH]c(=O)n23)c1	28527132	RMRXGKQGIIQFPB-UHFFFAOYSA-N	313.317	0.211	0	40	DCAB	
O=C(Cn1ccc(=O)[nH]c1=O)Nc1ccc(Br)cc1	12983208	VFSRMKJEVRHOBN-UHFFFAOYSA-N	324.134	0.938	0	40	DCAB	
CC1(C)[C@@H](C(=O)Nc2cccc(-n3cnnn3)c2)[C@H]1C(=O)O	71280289	BWONXPRRGAISFT-MNOVXSKESA-N	301.306	0.958	0	40	DCAB	
CSCC[C@@H](NC(=O)c1ccco1)C(=O)N1CCOCC1	14185180	GLOLQXOYUFYREI-LLVKDONJSA-N	312.391	0.990	0	40	DCAB	
COc1cc(OC)cc(-n2nc(C(=O)O)c(=O)cc2OC)c1	67244882	KUSJIRQAJGKATI-UHFFFAOYSA-N	306.274	0.957	0	40	DCAB	
CC[C@@H]1CN(C(=O)C2(C(=O)NC)CC2)C[C@H]1N1CCOCC1	84735661	BFKWUGSFDXXAGZ-CHWSQXEVSA-N	309.410	0.082	0	40	DCAB	
C[C@@H]1CN(C(=O)C2(S(C)(=O)=O)CCCC2)C[C@@H]1N(C)C	78896465	JQOSDVFQIFTQME-NEPJUHHUSA-N	302.440	0.752	0	40	DCAB	
C[C@@H](Oc1ccc(-n2cnnn2)cc1)C(=O)N1CCOCC1	27976111	WDJPZKWVHAMHKH-LLVKDONJSA-N	303.322	0.288	0	40	DCAB	
Cc1ccc([C@H](CNC(=O)NCCCO)N2CCOCC2)o1	89652524	ZJTSIHHGTQXSOM-ZDUSSCGKSA-N	311.382	0.643	0	40	DCAB	
CCc1cc(=O)n(CC(=O)NCc2ccc(OC)cc2)c(N)n1	49411021	MTFJHRPRCCOZBV-UHFFFAOYSA-N	316.361	0.713	0	40	DCAB	
Cc1noc([C@H]2CNC(=O)[C@@H]3CCN(C(=O)N(C)C)CC[C@@H]32)n1	97953623	DYWLHCQYEXAQMC-TUAOUCFPSA-N	321.381	0.601	0	40	DCAB	
COCC(=O)N1CCC[C@@]2(C[C@@H](Nc3ncccn3)CO2)C1	96048411	BRDVLICFPKISCK-IUODEOHRSA-N	306.366	0.685	0	40	DCAB	
COc1ncccc1CN1C[C@@H]2COC[C@]2(C(=O)N(C)C)C1	96206377	BRBPCJYZMIUIMY-CZUORRHYSA-N	305.378	0.627	0	40	DCAB	
CCc1csc(CNC(=O)C2CCN(CC(N)=O)CC2)n1	91269655	WUXGQTWHVUTTPK-UHFFFAOYSA-N	310.423	0.519	0	40	DCAB	
Cc1ccc(NC[C@@H]2CO[C@@]3(COCCN(CCO)C3)C2)nn1	96240690	SDAJCNAJIIEZFT-ZBFHGGJFSA-N	322.409	0.297	0	40	DCAB	
CN(C)C(=O)CO[C@@H]1CCOC2(C1)CN(Cc1cccnc1)C2	248049938	XFTCZMSKFISUMS-OAHLLOKOSA-N	319.405	0.920	0	40	DCAB	
COc1ccc([C@H]2CNCCN2C(=O)CN2CCCC2=O)cc1	257304110	SKCWPCDMENPYPO-OAHLLOKOSA-N	317.389	0.791	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(C)=O)CCN(C(=O)Cc2ccsc2)C1	257287074	POJMWMSPLJRTTA-CYBMUJFWSA-N	323.418	0.344	0	40	DCAB	
O=C1CO[C@H]2CN(c3cnccn3)C[C@@H]2N1C1CCOCC1	257218278	DCMYRDXYORCYHS-STQMWFEESA-N	304.350	0.072	0	40	DCAB	
O=C(NCc1nc2ccccc2[nH]1)c1ccc(-n2cncn2)nn1	96097853	PHGZWJDIDHQBJD-UHFFFAOYSA-N	320.316	0.864	0	40	DCAB	
Cc1cccc(OC[C@@]2(O)COCCN(S(C)(=O)=O)C2)c1	585276938	SVLMAXXTQYAZQW-AWEZNQCLSA-N	315.391	0.397	0	40	DCAB	
CCc1ncc2c(n1)CN(C[C@H](O)CN1CCOCC1)CC2	69878146	JYRYWEQYSJCFTB-CQSZACIVSA-N	306.410	0.090	0	40	DCAB	
O[C@H](CN[C@@H]1CCc2ncnn2C1)COCc1cccs1	69928599	BRSIPGVYOBQUHV-VXGBXAGGSA-N	308.407	0.822	0	40	DCAB	
CCOC(=O)C(=O)[C@@H](NC(=O)Cc1ccccc1)C(=O)OCC	5830592	ARZNIFRWWRFOHC-CYBMUJFWSA-N	321.329	0.409	0	40	DCAB	
CC(=O)O[C@H]1OCCO[C@@H]1NC(=S)NCc1ccco1	13634319	CXFZSCKXTJFRHO-WDEREUQCSA-N	300.336	0.506	0	40	DCAB	
C[C@H](CNC(=O)c1cc(-c2ccccn2)n[nH]1)N1CCOCC1	19657072	VMFLGNDHKSUSFI-GFCCVEGCSA-N	315.377	0.922	0	40	DCAB	
CCN(Cc1ccc2c(c1)OCCO2)C(=O)Cn1cnnn1	6882272	JIBMXWPBRZCRRF-UHFFFAOYSA-N	303.322	0.493	0	40	DCAB	
O=C([C@H]1CN(c2nc(C3CC3)ns2)CCO1)N1CCOCC1	1889108822	YSHSUKAPMXXWNP-LLVKDONJSA-N	324.406	0.480	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(N)=O)cc1F	30333033	AOVARUVDMGNDQP-LLVKDONJSA-N	316.354	0.863	0	40	DCAB	
CN1C[C@H](C(=O)NCc2cccnc2N2CCOCC2)CC1=O	32355242	OVFDDRGISUMONM-CYBMUJFWSA-N	318.377	0.013	0	40	DCAB	
CCn1cc(CN2CCO[C@@]3(CO[C@H](C(=O)NC)C3)C2)cn1	2056225730	ABILGHCIQICOJF-DZGCQCFKSA-N	308.382	0.009	0	40	DCAB	
Cc1nc([C@H]2C[C@@H]3CCN(C(=O)[C@@H]4[C@H]5COC[C@H]54)C[C@H]3O2)no1	1565546214	VUVRLZUCPLDTQG-PRSXHHODSA-N	319.361	0.949	0	40	DCAB	
O=C([C@H]1CN(c2ncnc3n[nH]cc23)CCO1)N1CCCCC1	2086854649	PBLQLJDMBKWHHM-GFCCVEGCSA-N	316.365	0.571	0	40	DCAB	
O=C(c1ccc2nsnc2c1)N1CC(Nc2cccnn2)C1	585148841	JEVYHRCVSCOKAF-UHFFFAOYSA-N	312.358	1.418	0	40	DCAB	
NC(=O)[C@H]1CC(C(=O)NC2=NCCS2)=NN1c1ccccc1	30656242	PSRDQOKYJZMQKB-LLVKDONJSA-N	317.374	0.326	0	40	DCAB	
CS(=O)(=O)c1ccc(C(=O)N[C@H]2CCCCNC2=O)cc1	40521904	ZCUKBUGPTLECRX-LBPRGKRZSA-N	310.375	0.489	0	40	DCAB	
O=C(NCCO)c1nc(-c2ccc(Cn3ccnc3)cc2)no1	31808739	NQJYJDZKBBVXKT-UHFFFAOYSA-N	313.317	0.704	0	40	DCAB	
Cc1c(C(=O)NCc2ccc(N3CCOCC3)nc2)cnn1C	29980939	VEIKKIDHXQEYHY-UHFFFAOYSA-N	315.377	0.890	0	40	DCAB	
C[C@@H](C(=O)NC1CCCC1)N1CCN(S(C)(=O)=O)CC1	52797899	NSIRMNZIUYZWFK-NSHDSACASA-N	303.428	0.011	0	40	DCAB	
CC(=O)N1CCN(C[C@H](O)COCc2ccccc2F)CC1	23623581	FEOWFJCOXCWMHL-HNNXBMFYSA-N	310.369	0.867	0	40	DCAB	
CNS(=O)(=O)c1cccc(C(=O)N(C)Cc2cnn(C)c2)c1	24471355	YSBZRRINRSFDFP-UHFFFAOYSA-N	322.390	0.600	0	40	DCAB	
O=C(Cn1ccc(=O)[nH]c1=O)NCCSCc1ccccc1	8369163	UKRYYTJIIWHXBQ-UHFFFAOYSA-N	319.386	0.586	0	40	DCAB	
COCC(=O)Nc1cccc(NCC(=O)N2CCNC2=O)c1	12523261	RNRRUZXSZHQTEH-UHFFFAOYSA-N	306.322	0.235	0	40	DCAB	
CCOC(=O)c1cccc(OC[C@@H](O)CN(CC)CCO)c1	58007149	DVXQBSSMANCWIB-AWEZNQCLSA-N	311.378	0.917	0	40	DCAB	
COC(=O)C[C@H]1C(=O)NCCN1Cc1ncc(C(C)(C)C)o1	58202134	BQABHDSEBOKBSV-JTQLQIEISA-N	309.366	0.836	0	40	DCAB	
CN1CCCN(C(=O)Nc2cc(-n3cnnn3)ccc2F)CC1	97052059	IUADNFGYVALBSC-UHFFFAOYSA-N	319.344	0.971	0	40	DCAB	
Cc1ccc(CN(C(=O)Cn2ccc(=O)n(C)c2=O)C2CC2)o1	44969268	ZKJKEBBBXQNVGY-UHFFFAOYSA-N	317.345	0.640	0	40	DCAB	
COC(=O)Cc1nnn(Cc2nc(Cc3ccccc3)no2)n1	58304642	LLBXUGVQFIVCTF-UHFFFAOYSA-N	314.305	0.411	0	40	DCAB	
Cc1nn(C)c(N2CCOCC2)c1CNC1CCC(O)CC1	58424114	LZLOPTCNUOJWPB-UHFFFAOYSA-N	308.426	0.958	0	40	DCAB	
Cc1nn(CCO)c(C)c1CNC[C@@H]1CN(C2CC2)CCO1	69590204	IWYZIOQIMMQZEW-OAHLLOKOSA-N	308.426	0.445	0	40	DCAB	
Cc1cc(NC(=O)CN2C(=O)N[C@](C)(c3ccco3)C2=O)on1	69618702	SFEQMKFZLSNNHG-CQSZACIVSA-N	318.289	0.982	0	40	DCAB	
COCCNC(=O)CNC(=O)c1cccc(Br)c1	8728554	OGTRFBLRVREDHU-UHFFFAOYSA-N	315.167	0.942	0	40	DCAB	
COc1ccc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1F	5263217	IIWAYCUREKHQSW-UHFFFAOYSA-N	318.308	0.630	0	40	DCAB	
COC[C@]1(C)NC(=O)N(C[C@H](O)c2ccc(F)c(F)c2)C1=O	71186316	WKZPGFXVEQZEKR-FZMZJTMJSA-N	314.288	0.955	0	40	DCAB	
CN(C)S(=O)(=O)CCCN1CCC[C@@H]1c1cnn(C)c1	71799282	CANZCRXMVDPRNF-CYBMUJFWSA-N	300.428	0.839	0	40	DCAB	
CNS(=O)(=O)c1cc(-c2nc(-c3cnn(C)c3)no2)co1	95439313	HZQQEZIHDXBAQD-UHFFFAOYSA-N	309.307	0.638	0	40	DCAB	
CCC[C@@H](NC(=O)[C@H]1CNC(=O)N1)c1nnc2ccccn12	89949789	XJIWMKYUHRZZTD-NXEZZACHSA-N	302.338	0.368	0	40	DCAB	
O=C(NCC(=O)N1CCC[C@@H]1C(=O)O)OCc1ccccc1	1529246	ZTUKZKYDJMGJDC-GFCCVEGCSA-N	306.318	0.988	0	40	DCAB	biogenic
O=C(O)c1cc(S(=O)(=O)NCCO)ccc1N1CCCC1	217590994	CZVKMKUSAULNAH-UHFFFAOYSA-N	314.363	0.256	0	40	DCAB	
Cc1c(C(=O)N2CCC[C@@H](N3CCNC3=O)C2)nnn1C(C)C	550381317	FCGXKQOYFQGPTB-GFCCVEGCSA-N	320.397	0.797	0	40	DCAB	
CS(=O)(=O)c1ccc(C(=O)NCCCn2cncn2)cc1	34100506	IFZOBDOGYJPWJC-UHFFFAOYSA-N	308.363	0.502	0	40	DCAB	
CC(C)C(=O)N1CCN(C(=O)N(C)C)C[C@@]2(CC(=O)N(C)C2)C1	96036085	IZWHOSFCYHRRCL-MRXNPFEDSA-N	324.425	0.317	0	40	DCAB	
O=C([C@@H]1C[C@H]2[C@H](CCN2Cc2nccs2)O1)N1CCOCC1	96186571	DUQKHAPVXHXTJJ-AVGNSLFASA-N	323.418	0.734	0	40	DCAB	
COCC(=O)N1C[C@@H]2CCCO[C@@H]2[C@H](NC(=O)CC2CC2)C1	96057135	WYJBZDLYJBXLHX-ZENOOKHLSA-N	310.394	0.555	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)C1[C@@H]2CCC[C@@H]12	230156798	MLONPSOHYVWXDL-QJPTWQEYSA-N	300.424	0.963	0	40	DCAB	
Cc1ccc(N[C@@H]2CO[C@]3(CCN(S(C)(=O)=O)C3)C2)nn1	96072797	LPKKAELAUCTFLS-WCQYABFASA-N	312.395	0.390	0	40	DCAB	
CN1CCc2ncc(CNc3cc(N(C)C)ncn3)n2CC1	96197146	MBDIIMNKZABSHP-UHFFFAOYSA-N	301.398	0.839	0	40	DCAB	
CC(=O)N1CCN([C@@H]2CN(C(=O)c3ccccc3)C[C@H]2O)CC1	257233636	GQBMQLZZVNWTJB-HZPDHXFCSA-N	317.389	0.036	0	40	DCAB	
CNC(=O)[C@@H]1CNCCN1C(=O)Cn1c(C)cc2ccccc21	257219917	DIUZTTRHBMQAFR-HNNXBMFYSA-N	314.389	0.496	0	40	DCAB	
CC(=O)N1CCN(S(=O)(=O)N(C)C)[C@H](c2ccccc2)C1	257281517	OPOXDFUDXYBXPS-AWEZNQCLSA-N	311.407	0.698	0	40	DCAB	
CNC(=O)c1cccc([C@H]2CN(S(C)(=O)=O)CCN2C)c1	257334089	YELUQZVTGIMCNS-CYBMUJFWSA-N	311.407	0.294	0	40	DCAB	
CC(=O)N1CCN(C(=O)CCc2ccccc2)C[C@H]1C(N)=O	257314156	UVOMANYHDZAQKK-AWEZNQCLSA-N	303.362	0.164	0	40	DCAB	
Cc1ccc(CN(C[C@H](O)CO)[C@H]2CCS(=O)(=O)C2)cc1	575422773	WLRRZJBWLXEDEF-GJZGRUSLSA-N	313.419	0.337	0	40	DCAB	
CNC(=O)CC[C@]1(OC)CCCN(C(=O)c2cncc(C)n2)C1	585279546	ZXJRKKRVBRUZMW-MRXNPFEDSA-N	320.393	0.932	0	40	DCAB	
COCCNC(=O)c1cn2c(n1)[C@H](C)N(C(=O)C1(F)CC1)CC2	585096526	RNJZBQYJENXSAF-JTQLQIEISA-N	324.356	0.665	0	40	DCAB	
CC(C)(C)OC(=O)N1CC[C@]2(C1)[C@H](C(=O)O)CCS2(=O)=O	91302941	JLGMRHTZBBORJA-ZANVPECISA-N	319.379	0.885	0	40	DCAB	
CC(=O)SCCOCCOCCOCCOCCC(=O)O	104530050	FAVQZFSCNOULRC-UHFFFAOYSA-N	324.395	0.807	0	40	DCAB	in-vitro
COC(=O)[C@@H](C(C)=O)C(c1ccncc1)[C@H](C(C)=O)C(=O)OC	5260811	DIAUSANRALALDL-STQMWFEESA-N	321.329	0.922	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N[C@H](C)c1ccccc1	13581986	AJWUINJMCUABBG-MRVPVSSYSA-N	309.347	0.411	0	40	DCAB	
CC(=O)[C@@H](C)n1c(=O)c2c(nc3n(C)c(C)c(C)n23)n(C)c1=O	4314499	ZERSFTGRSPPCRT-SECBINFHSA-N	317.349	0.453	0	40	DCAB	
CNC(=O)NC(=O)COC(=O)c1cc(Cl)c(N)cc1OC	3450323	LSWPTLPIUANATB-UHFFFAOYSA-N	315.713	0.543	0	40	DCAB	
NC(=O)[C@]1(F)CCN(c2ccc3nnc(C(F)(F)F)n3n2)C1	1888842707	WYOUYGFDRBTNND-JTQLQIEISA-N	318.234	0.547	0	40	DCAB	
COCCNC(=O)c1cnc2n1[C@H](CNC(=O)C1(F)CC1)CC2	1614928281	LXDGGIOTJRJCSV-JTQLQIEISA-N	324.356	0.365	0	40	DCAB	
Cc1ncnc(C(=O)N2CC[C@@H]3CN(C)CCO[C@@H]3C2)c1C	1565548874	LLVKAHJZZZZRGL-ZIAGYGMSSA-N	304.394	0.886	0	40	DCAB	
O=C(c1cnc2ccccc2n1)N1CC(N2C(=O)COC2=O)C1	225695946	ZRICIZIHXCQBBU-UHFFFAOYSA-N	312.285	0.433	0	40	DCAB	
Cc1nc(C)c2c(C)c(C(=O)NN3CC(=O)NC3=O)sc2n1	40511925	GAZKKEDIUGKKES-UHFFFAOYSA-N	319.346	0.813	0	40	DCAB	
O=C(CCn1nc(-c2cccs2)oc1=O)O[C@@H]1CCOC1=O	16365996	WPAFGXMCDCXSTE-MRVPVSSYSA-N	324.314	0.814	0	40	DCAB	
O=C1[C@H]2[C@H]3C=C[C@](CO)(O3)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2	4565258	OAXCOCSRTWIWQB-QOFRNUMZSA-N	315.281	0.221	0	40	DCAB	
CCS[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	4963038	KHMKNFSYFOAPMZ-RVMXOQNASA-N	319.379	0.464	0	40	DCAB	
C[C@@H](NC(=O)N1CCN(Cc2ccco2)CC1)c1nncn1C	46963834	KSKUXOFWYAHQAQ-GFCCVEGCSA-N	318.381	0.997	0	40	DCAB	
COc1ccc(N2CCn3c2nn(CC(C)=O)c(=O)c3=O)cc1	8849281	ATNPSSMEDIYAHG-UHFFFAOYSA-N	316.317	0.154	0	40	DCAB	
COCCNC(=O)C(=O)N[C@@H]1C(=O)N(C(C)C)c2ccccc21	101449191	XKDHXFFXJFCGEG-ZDUSSCGKSA-N	319.361	0.362	0	40	DCAB	
CNC(=O)CN1CCC(NC(=O)c2ccc(F)cc2F)CC1	25227474	MIKMYWHQQMQIIH-UHFFFAOYSA-N	311.332	0.905	0	40	DCAB	
COCCN1CC[C@]2(CCCN(C(=O)[C@@H]3CCOC3)CC2)C1=O	108535994	RRTWYKMCXMPURD-RHSMWYFYSA-N	324.421	0.901	0	40	DCAB	
Cc1c(C(=O)N[C@@H]2CCS(=O)(=O)C2)[nH]c2c1C(=O)CCC2	44873747	HXJUXLIZDYSSGT-SECBINFHSA-N	310.375	0.759	0	40	DCAB	
O=C(N1CCN(CCO)CC1)C1(c2ccccc2)CCOCC1	27249082	XVQOAHURHLNHSO-UHFFFAOYSA-N	318.417	0.871	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)N[C@H](C)[C@@H]2CCCO2)o1	27907432	IPUYFUNCGLMOER-BDAKNGLRSA-N	302.352	0.485	0	40	DCAB	
CC(=O)N[C@@H](C(=O)Nc1ccc(-n2cncn2)nc1)C(C)C	29271564	DMAIUMZMFYYVCQ-CYBMUJFWSA-N	302.338	0.762	0	40	DCAB	
O=C(CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)NCCCn1cccn1	45905201	HKMNNAPCGRZHRW-CHWSQXEVSA-N	318.377	0.565	0	40	DCAB	
CC1(C)NC(=O)N(CCN2CCC[C@@H]2Cn2cccn2)C1=O	69930294	BKJKSTCNTXXJDX-GFCCVEGCSA-N	305.382	0.678	0	40	DCAB	
CN(C)S(=O)(=O)CCCN1CCC[C@H]1Cn1cncn1	70015584	QOHOXMHULABZFG-LBPRGKRZSA-N	301.416	0.024	0	40	DCAB	
CCc1nnc2n1CCN(C(=O)[C@@H]1CC(=O)N(CC3CC3)C1)C2	69464601	KBHKMVBGWLAAAP-GFCCVEGCSA-N	317.393	0.441	0	40	DCAB	
COC(=O)CNC(=O)C1CCN(C(=O)OCC(C)C)CC1	65604355	QRPASWBBKPVPGH-UHFFFAOYSA-N	300.355	0.780	0	40	DCAB	
COc1ccc(CNC(=O)CN2C(=O)NC(C)(C)C2=O)cc1	4523350	HGAUWMHWLPPEKV-UHFFFAOYSA-N	305.334	0.642	0	40	DCAB	
O=C(COC(=O)C1=NNC(=O)CC1)NCc1ccc(Cl)cc1	7141196	ZBNDFIMDMLQXJA-UHFFFAOYSA-N	323.736	0.765	0	40	DCAB	
CS(=O)(=O)CCN1CCN(C[C@@H](O)c2ccccc2)CC1	69819993	RHTKBAASSKNMIO-OAHLLOKOSA-N	312.435	0.382	0	40	DCAB	
CCn1ccnc1CN1CCN(c2ccc3nncn3n2)CC1	69878728	GYEKZOAZDPDKKD-UHFFFAOYSA-N	312.381	0.663	0	40	DCAB	
CCOC(=O)N1CCN(C[C@H](O)COC[C@@H]2CCCO2)CC1	68049036	ZBWAHTPERBCCLL-KBPBESRZSA-N	316.398	0.317	0	40	DCAB	
CC(C)c1noc(CN2CCN(C(=O)c3cnccn3)CC2)n1	71839648	RGKJRPATCBUFNU-UHFFFAOYSA-N	316.365	0.941	0	40	DCAB	
Cn1ccnc(NC(=O)N[C@H](CO)Cc2ccccc2)c1=O	95466902	LWGVKFFBVZTBBO-LBPRGKRZSA-N	302.334	0.505	0	40	DCAB	
C[C@]1(C2CC2)NC(=O)N(Cc2nc(Cn3cccn3)no2)C1=O	73342098	GQNCPXBLTJDWCV-CQSZACIVSA-N	316.321	0.535	0	40	DCAB	
CC(C)NC(=O)N(C[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1	95951618	DTPQITUNURTYBF-NEPJUHHUSA-N	304.412	0.773	0	40	DCAB	
O[C@H](CN[C@H]1CCc2ncnn2C1)COCc1ccccc1F	75132581	MTAFACLDSPSDIA-UONOGXRCSA-N	320.368	0.899	0	40	DCAB	
O=C1[C@H]2Cc3ccccc3CN2C(=O)N1CCN1CCOCC1	31841775	LSGZWIRCSAOQCO-OAHLLOKOSA-N	315.373	0.708	0	40	DCAB	
COCCNc1cc(C)nc([C@H]2CCCN2S(C)(=O)=O)n1	72364914	LTYLXPFBCOSSBV-LLVKDONJSA-N	314.411	0.940	0	40	DCAB	
CCOC[C@@H]1CN(C(=O)N[C@H](C(=O)NC)C(C)C)CCO1	527888058	QFEBVZTYSVGEHL-RYUDHWBXSA-N	301.387	0.204	0	40	DCAB	
Cc1cc(N2CC[C@H](N[C@H]3CCCC[C@@H]3C(N)=O)C2=O)n(C)n1	130900227	QVSQZTHOTZUHHM-AVGNSLFASA-N	319.409	0.468	0	40	DCAB	
CCn1ncnc1CNC(=O)N1C[C@@H](C)[C@](C)(C(=O)OC)C1	225702363	JFUYLEKMDNFSQX-QMTHXVAHSA-N	309.370	0.639	0	40	DCAB	
Cn1cc(CN2C[C@H]3OCC[C@H]3[C@@H](C(=O)NCC3CC3)C2)cn1	96041118	ICVGMKJWFVLHCY-HRCADAONSA-N	318.421	0.783	0	40	DCAB	
CC(C)NC(=O)N1C[C@@H]2OCCN(c3ncc(F)cn3)[C@@H]2C1	96248868	ICJXPVXKKKQIRN-NEPJUHHUSA-N	309.345	0.623	0	40	DCAB	
O=C([C@H]1CCOC1)N1CCc2onc(Cn3ccnc3)c2C1	96084855	LBCOHLBETBDSNJ-NSHDSACASA-N	302.334	0.841	0	40	DCAB	
COCCN1C(=O)C[C@H]2[C@H]1CCN2S(=O)(=O)c1ccccc1	96183854	JBOLOVKEHIBZEX-KGLIPLIRSA-N	324.402	0.697	0	40	DCAB	
CC(=O)N[C@H]1CCN(C(=O)CCc2cn(C)nc2C)CC[C@@H]1O	257291197	QGBRGWAPZVWRJJ-GJZGRUSLSA-N	322.409	0.149	0	40	DCAB	
Cc1cc(C[C@H]2COCCN(C(=O)c3nccn3C)C2)ncn1	257300789	RVRLTHYCWZHNAL-CYBMUJFWSA-N	315.377	0.850	0	40	DCAB	
Cc1nc(O)cc([C@@H]2CN(C(=O)c3cncnc3)CCO2)n1	257204477	AUTQEGHEBCVDSF-LBPRGKRZSA-N	301.306	0.494	0	40	DCAB	
CNC(=O)[C@H]1CN(C(C)=O)CCN1CCc1ccc(F)cc1	257213862	CJJJFWFOVROHNL-OAHLLOKOSA-N	307.369	0.647	0	40	DCAB	
Cc1ccc(CN2CCO[C@](C)(C(=O)N3CCOCC3)C2)cn1	257221895	DQZSLZRXFMBMSH-KRWDZBQOSA-N	319.405	0.840	0	40	DCAB	
CNC(=O)c1cccc([C@H]2CNCCN2Cc2cnccn2)c1	257251500	JQZWOUMXIRTJTN-MRXNPFEDSA-N	311.389	0.983	0	40	DCAB	
COc1ccc(C(=O)N(C)[C@@H]2CC[C@@H](C(N)=O)[C@@H]2O)cc1F	585280684	NGJZDRMGAUETEP-XWIASGKRSA-N	310.325	0.531	0	40	DCAB	
O=C(CN1CCN(C[C@@H](O)c2ccco2)CC1)N1CCCC1	85436877	GPNDMUWPKWWCIW-CQSZACIVSA-N	307.394	0.553	0	40	DCAB	
CN(C)c1ccnc(N2CCN(CC(=O)N3CCCC3)CC2)n1	301692453	OIFZJVPNQOSHDF-UHFFFAOYSA-N	318.425	0.287	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CC[C@@H](n3ccnn3)C2)cc1	206935858	ORYBFHWUWRZRPN-LLVKDONJSA-N	308.363	0.922	0	40	DCAB	
COc1nccnc1O[C@H]1CCN(C(=O)[C@@H]2CCCN(C)C2)C1	225806607	JGHVOQVRXWSVPS-OLZOCXBDSA-N	320.393	0.807	0	40	DCAB	
O=C(CN1C(=O)CCC1=O)NC[C@@]1(O)CCCc2sccc21	1889073525	OJOWWMNHQIYWDA-HNNXBMFYSA-N	322.386	0.537	0	40	DCAB	
Cc1cncc(C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)n1	1889139454	XFEFWPICIBBMNL-CYBMUJFWSA-N	304.350	0.248	0	40	DCAB	
CN(C)S(=O)(=O)N1CCC2(CC1)C(=O)N[C@@H]2c1ccccc1	1251071278	GYDLJWRUCKZUBR-CYBMUJFWSA-N	323.418	0.746	0	40	DCAB	
CNC(=O)[C@@]1(n2cccn2)CCCN(C(=O)c2cscn2)C1	2055771767	VYKOXUOJOXDNRR-CQSZACIVSA-N	319.390	0.717	0	40	DCAB	
CC(=O)N[C@@]12[C@@H]3[C@H]4[C@@H]1[C@@H]1[C@H]2[C@H]3[C@@]1(Br)C41OCCO1	239562538	BZDLGPKYZKRUJK-XAKORCABSA-N	312.163	0.503	0	40	DCAB	
O=C1O[C@@H](C(=O)N[C@@H]2CCS(=O)(=O)C2)Cc2ccccc21	40467981	YUOXVMJLKQPSFV-ZYHUDNBSSA-N	309.343	0.071	0	40	DCAB	
Cc1ccc(S(=O)(=O)N[C@@H](C)[C@H]2CCCO2)cc1C(N)=O	40511353	WWHYOIVYPJRCLO-GXFFZTMASA-N	312.391	0.940	0	40	DCAB	
O=C(NCc1ccccc1Cn1cncn1)c1ccc(=O)[nH]c1	46384966	NWWJBVGTOLWTOV-UHFFFAOYSA-N	309.329	0.945	0	40	DCAB	
C[C@H](OC(=O)c1ccc2c(c1)OCCCO2)C(=O)NC(N)=O	21417543	NLXHJXRBMQHZKE-QMMMGPOBSA-N	308.290	0.588	0	40	DCAB	
Nc1c(C(=O)NC[C@H]2CCCO2)nnn1-c1ccccc1F	4984509	HMPCWAJYTLVHHB-SECBINFHSA-N	305.313	0.897	0	40	DCAB	
Cc1cc(C(=O)NCC2(C(N)=O)CCOCC2)nn1C(C)(C)C	52745166	OFXPGNZGHIDZLR-UHFFFAOYSA-N	322.409	0.958	0	40	DCAB	
CC(=O)NCC1CCN(Cc2nc(O)c3cnn(C)c3n2)CC1	52828160	JAQIXXAUBLEVJG-UHFFFAOYSA-N	318.381	0.417	0	40	DCAB	
C[C@H](C(=O)N1CCc2sccc2C1)N1CC[C@H](C(N)=O)C1	52961049	DILJFTNDIFEYAE-PWSUYJOCSA-N	307.419	0.829	0	40	DCAB	
COc1ccc(OC)c(NC(=O)C(=O)NCCCN(C)C)c1	9855412	RHIZUIDTFLVXNT-UHFFFAOYSA-N	309.366	0.710	0	40	DCAB	
CC1(C)OC(=O)N(CCN2C(=O)OC(C)(C)[C@@]2(C)O)[C@@]1(C)O	12402032	MVHAFMJBIFNSGD-OKILXGFUSA-N	316.354	0.865	0	40	DCAB	
Cc1nccn1-c1ncccc1CNC(=O)c1nccnc1N	54164624	MPRIFQZLDDZJSI-UHFFFAOYSA-N	309.333	0.878	0	40	DCAB	
C[C@H](Cn1cccn1)NC(=O)c1cnc2n(c1=O)CCS2	42501030	WHXPGNAZFQZCHY-SECBINFHSA-N	305.363	0.364	0	40	DCAB	
C[C@H](NC(=O)N1CCN(c2ncccn2)CC1)[C@H]1CCCO1	26402466	CXGJYSIZXLITIU-QWHCGFSZSA-N	305.382	0.876	0	40	DCAB	
Cc1ccc(CNC(=O)C2CCN(S(C)(=O)=O)CC2)cn1	44954880	ZRSJJWNBSKMFFI-UHFFFAOYSA-N	311.407	0.678	0	40	DCAB	
COC(=O)CNC(=O)c1cc(I)c[nH]1	115316111	PIPCRAAXHNHONH-UHFFFAOYSA-N	308.075	0.522	0	40	DCAB	
CCN(CC)CC(=O)N1CCN(c2nc(C)cc(OC)n2)CC1	69947241	OLMNDWMMAWPTGI-UHFFFAOYSA-N	321.425	0.784	0	40	DCAB	
C[C@@H]1CN(C(=O)Cn2c(-c3ccccc3)noc2=O)CCO1	65566386	SGEDMIRLQICYBN-LLVKDONJSA-N	303.318	0.751	0	40	DCAB	
C[C@@H]1CCCN(c2nc3ncn(CC(N)=O)c(=O)c3s2)C1	67239633	MXUMLIDVMCOISM-MRVPVSSYSA-N	307.379	0.575	0	40	DCAB	
NC(=O)NC(=O)CN1CCCN(c2nc3ccccc3[nH]2)CC1	68453413	YQBXSAHVRFEIRN-UHFFFAOYSA-N	316.365	0.270	0	40	DCAB	
CC(=O)Nc1nc(CN2CCO[C@H](Cn3cncn3)C2)cs1	72253361	CJATWXOHNZSEFX-LBPRGKRZSA-N	322.394	0.594	0	40	DCAB	
COc1ccc(Cl)c(S(=O)(=O)NN2CCCNC2=O)c1	97166182	SJNGFYCLOFHDNF-UHFFFAOYSA-N	319.770	0.957	0	40	DCAB	
O=C(O)CCN1CCN(CC(=O)NCc2ccccc2)CC1	71793323	DLLJESZMSWTNEC-UHFFFAOYSA-N	305.378	0.395	0	40	DCAB	
O=C(Nc1nnc(-c2ccccn2)s1)N1C[C@H](O)[C@H](O)C1	72311271	WDTZJKGBMXXIHE-DTORHVGOSA-N	307.335	0.169	0	40	DCAB	
NC(=O)CN1CCCN(C(=O)[C@H]2C[C@@H]2c2ccccc2)CC1	71829245	BFWDDZMVZGGZHA-CABCVRRESA-N	301.390	0.810	0	40	DCAB	
CN1CCO[C@H](CNC[C@H](O)c2ccc3c(c2)OCCO3)C1	71877184	SWDWIKKHIZCEGQ-KGLIPLIRSA-N	308.378	0.411	0	40	DCAB	
Cc1cc(N2CCN(C(=O)c3cn[nH]n3)CC2)nc(C(C)C)n1	71819791	AHDXXHWDXSWZPM-UHFFFAOYSA-N	315.381	0.989	0	40	DCAB	
CN(C)C[C@H]1CN(C[C@H](O)c2ccc3c(c2)OCO3)CCO1	71877058	STDUVQMYBDVGCD-KBPBESRZSA-N	308.378	0.711	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)NC[C@@H]1CCS(=O)(=O)C1	42384427	QOTCFFAKSIKPCP-VIFPVBQESA-N	308.381	0.004	0	40	DCAB	
COc1ccc([C@H](CO)N(C)CC(=O)NC2CCOCC2)cc1	79091208	HFXCFXSFOYLCFF-INIZCTEOSA-N	322.405	0.956	0	40	DCAB	
CCOC1CN(C(=O)N[C@@H]2CCC(=O)N[C@H]2[C@@H]2CCCO2)C1	563063093	HZEMGCHFQWNLQY-MBNYWOFBSA-N	311.382	0.243	0	40	DCAB	
O=C(c1ccccn1)N1C[C@@H]2OCCN(C[C@@H]3CCCO3)[C@@H]2C1	96246475	ZAPCJMSNIFSSQV-IMJJTQAJSA-N	317.389	0.786	0	40	DCAB	
CN(C)C[C@]1(O)CCN(C(=O)CCn2nnc3ccccc32)C1	257291620	QHWNUVHXAZLNLU-MRXNPFEDSA-N	317.393	0.346	0	40	DCAB	
Cc1cc(S(=O)(=O)N2CCOC[C@@H]2C(=O)O)c(F)cc1F	275109171	MQTAOEGDALEELJ-SNVBAGLBSA-N	321.301	0.747	0	40	DCAB	
CC1(C)C[C@@H](S(=O)(=O)NCC[C@@]2(O)CCCOC2)CO1	585123416	PSYYSOLLUAIHFO-YPMHNXCESA-N	307.412	0.405	0	40	DCAB	
O=C1OCC[C@@H]1N1CCN(C[C@@H](O)COc2ccccc2)CC1	69771879	DEBLDWGTTVAVKL-ZBFHGGJFSA-N	320.389	0.359	0	40	DCAB	
CN1C(=O)[C@@H]2CN(Cc3nnc(C(F)(F)F)o3)C[C@H]2C1=O	1888835027	HVIJQZIXODPYMO-PHDIDXHHSA-N	304.228	0.135	0	40	DCAB	
CN1c2ccccc2N(CCNC(=O)c2ccno2)S1(=O)=O	245039140	OHIKUJILLUPDFV-UHFFFAOYSA-N	322.346	0.606	0	40	DCAB	
CNC(=O)CCc1cccc([C@@H]2CCCN2S(C)(=O)=O)n1	2037597093	PESQYEBGBVHLBX-ZDUSSCGKSA-N	311.407	0.857	0	40	DCAB	
COCCNC(=O)[C@]12C[C@@H]1CCN2C(=O)CC1CCOCC1	2056224896	DVGCXIVGDPVETQ-BBRMVZONSA-N	310.394	0.557	0	40	DCAB	
CO[C@@H]1CCN(C(=O)c2ncn(C)n2)[C@H]1Cc1cnn(C)c1	1614935741	SGIOKPKYASDTLG-NWDGAFQWSA-N	304.354	0.021	0	40	DCAB	
O=C(c1cnccn1)N1CC[C@@H]2CN(C(=O)C3(F)CC3)C[C@H]2C1	1565551570	HUAXFFSMIMNGDL-VXGBXAGGSA-N	318.352	0.899	0	40	DCAB	
CS(=O)(=O)N1C[C@H]2CCN(C(=O)Cc3ccccn3)[C@H]2C1	1565542038	FERWSZUNLPHEIX-YPMHNXCESA-N	309.391	0.116	0	40	DCAB	
Cc1nc(C(=O)N2CCN(C)C[C@@]3(CCCC(=O)N3)C2)cs1	2055806659	PAITXCOVYIRTNO-HNNXBMFYSA-N	322.434	0.878	0	40	DCAB	
CNS(=O)(=O)c1ccc(CNC(=O)c2cccnc2)cc1	40498974	VFXMXACNCIMKPE-UHFFFAOYSA-N	305.359	0.920	0	40	DCAB	
CNC(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1	40476265	SKPSZTWNUDOVIZ-UHFFFAOYSA-N	311.407	0.949	0	40	DCAB	
COc1cc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)nc(OC)n1	101037696	DRMDYCQRKOJDGU-OSTYVCCYSA-N	301.302	0.805	0	40	DCAB	
CN(CC(=O)NCc1ccc(F)cc1)[C@H]1CCS(=O)(=O)C1	20678694	WRXCEXSUPMTBKE-ZDUSSCGKSA-N	314.382	0.561	0	40	DCAB	
C[C@H]1CCCN(S(=O)(=O)N[C@@H](C)CN2CCOCC2)C1	46035661	QTOYWAZGNHJULI-STQMWFEESA-N	305.444	0.273	0	40	DCAB	
O=C([C@H]1CC(=O)N(C2CC2)C1)N1CCN(c2nccs2)CC1	29600638	XJMBWFFGTZDTIE-NSHDSACASA-N	320.418	0.803	0	40	DCAB	
CCS(=O)(=O)N1CCN(C(=O)NCc2cscn2)CC1	52299241	VBLXLGWTAPDCHU-UHFFFAOYSA-N	318.424	0.320	0	40	DCAB	
O=C(c1ccc(O)nn1)N1CCN(c2ccccc2O)CC1	21873569	WZMHCKHWQODOKK-UHFFFAOYSA-N	300.318	0.850	0	40	DCAB	
COC[C@@H](C)C(=O)NS(=O)(=O)Cc1ccc(Cl)nc1	103689118	KXUSPQFFWBKDKA-MRVPVSSYSA-N	306.771	0.964	0	40	DCAB	
CC(C)c1cc(NC(=O)CN[C@@H]2CCc3ncnn3C2)on1	69740428	OSHKSQVQRYCCCW-SNVBAGLBSA-N	304.354	0.933	0	40	DCAB	
Cn1ccc(C(=O)N2[C@H]3CC[C@H]2CC(O)(c2ccnn2C)C3)n1	100210049	WLNXPFDQZPQUIR-RYUDHWBXSA-N	315.377	0.808	0	40	DCAB	
O=C(NCc1cn[nH]n1)c1nc(N2CCCC2)ncc1Cl	97011384	FPPFNPYGHCSHCO-UHFFFAOYSA-N	307.745	0.778	0	40	DCAB	
CC(C)CN1CCO[C@H](CNC(=O)N[C@H](C)c2nncn2C)C1	107574747	HTUXAQYNYFABCB-CHWSQXEVSA-N	324.429	0.532	0	40	DCAB	
CCOC(=O)C1=NO[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12	100639129	ABFHOVXTVRLVQZ-ZYHUDNBSSA-N	302.286	0.802	0	40	DCAB	
Cc1cccc(NC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)n1	44890095	BPLPXVVQIYOJHZ-UHFFFAOYSA-N	318.358	0.826	0	40	DCAB	
Cc1cc(C)n(CC(=O)N2CCC[C@H](NS(C)(=O)=O)C2)n1	48353991	RBQMJVFSJMHFAO-LBPRGKRZSA-N	314.411	0.040	0	40	DCAB	
COc1ccc(NC(C)=O)cc1NCC(=O)N1CCNC1=O	11620444	BDBJRBUUQPYDKD-UHFFFAOYSA-N	306.322	0.617	0	40	DCAB	
COCCN1CCN(Cc2cc(=O)n3cccc(C)c3n2)CC1	69840692	ILHKPTBCICSGGR-UHFFFAOYSA-N	316.405	0.767	0	40	DCAB	
CCOc1ncccc1C(=O)N1CCCN(CC(N)=O)CC1	63760048	ZHAOAXSVRQBWSQ-UHFFFAOYSA-N	306.366	0.114	0	40	DCAB	
COC(=O)c1cc(C)ccc1Oc1cc(=O)n(C)c(=O)n1C	6189510	ZCXAMPPFHCAMFC-UHFFFAOYSA-N	304.302	0.971	0	40	DCAB	
CC(C)(C)OC(=O)N1CCC2(CC1)c1nnnn1C[C@@H]2C(=O)O	91302913	NYLBWDINMQVQOB-SECBINFHSA-N	323.353	0.656	0	40	DCAB	
CNC(=O)NC(=O)[C@@H](C)OC(=O)CNC(=O)c1cccc(C)c1	8233442	PDAVVIHUIRNGBI-SNVBAGLBSA-N	321.333	0.112	0	40	DCAB	
CN1N=C(C(=O)N2CCCN(c3nccs3)CC2)CCC1=O	71830688	SBQQFVSBSAHKRV-UHFFFAOYSA-N	321.406	0.790	0	40	DCAB	
NC(=O)c1cc([C@@H]2CCCN(CC(=O)N3CCCC3)C2)n[nH]1	78900768	CVZJZRYUAOSLGM-LLVKDONJSA-N	305.382	0.310	0	40	DCAB	
C[C@@H](NC(=O)[C@@H]1CNC(=O)N1)c1nc(-c2ccc(F)cc2)no1	89913665	UAMFINACYAIVGI-XCBNKYQSSA-N	319.296	0.734	0	40	DCAB	
COCC(=O)N1CC2(C1)OCC[C@@H]2COCc1ccccn1	306131132	JXQOLUNASNRFOZ-CYBMUJFWSA-N	306.362	0.862	0	40	DCAB	
Cn1cc(C(=O)NC2CCN(Cc3ccccn3)CC2)nc1O	1003563920	NAFRQPZKXLYFER-UHFFFAOYSA-N	315.377	0.915	0	40	DCAB	
CCOC(=O)C(=O)NC[C@H](c1cccnc1)N1CCOCC1	36096864	PVFGGWOACNZHNW-CYBMUJFWSA-N	307.350	0.134	0	40	DCAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)O)o1	32627115	LJXCLKXFEKHXCG-MRVPVSSYSA-N	317.319	0.694	0	40	DCAB	
OC[C@H]1O[C@H](Oc2cccc3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O	49543712	CVAOQMBKGUKOIZ-LJIZCISZSA-N	306.314	0.019	0	40	DCAB	biogenic
O=C(c1nnn(-c2ccc(C(F)(F)F)cc2)n1)N1CC(O)C1	75163724	CBPJWPXEHCJWBR-UHFFFAOYSA-N	313.239	0.498	0	40	DCAB	
CCn1cc(NC(=O)C(=O)N2CCC[C@H]2Cn2ccnc2)cn1	190759981	BJZBIUHZXCECMO-ZDUSSCGKSA-N	316.365	0.729	0	40	DCAB	
COc1cccc2c1[C@H](C(=O)N1C[C@@H](CO)[C@H](CO)C1)CC2	529687793	GIDRFEUNDAWLTL-MELADBBJSA-N	305.374	0.784	0	40	DCAB	
CN(C)C(=O)COCc1nc2c(o1)CN(Cc1cnn(C)c1)C2	96086728	PBGFKOBNFLEGPB-UHFFFAOYSA-N	319.365	0.529	0	40	DCAB	
O=C(c1csnn1)N1CC[C@H]2[C@@H]1CC(=O)N2c1cncnc1	96245966	AUNWKDIICPVAPM-QWRGUYRKSA-N	316.346	0.348	0	40	DCAB	
COc1ccc(CN2C(=O)CO[C@@H]3CN(CC(=O)O)C[C@H]32)cc1	96246435	AVKNJDIXHHMEJB-ZIAGYGMSSA-N	320.345	0.191	0	40	DCAB	
COCC(=O)N1CCC2(CC1)NC(=O)C[C@@H]2c1cnn(C)c1	96199834	PZDHRLMRCVDCFD-GFCCVEGCSA-N	306.366	0.031	0	40	DCAB	
CC(=O)N1[C@H](Cn2cncn2)C[C@@H]2CN(CC3CC3)CC[C@@H]21	96185652	YVAYEPSAJZGNIE-PMPSAXMXSA-N	303.410	0.999	0	40	DCAB	
NC(=O)CN1CCC(NC(=O)Cc2noc3ccccc23)CC1	43121895	WOBYGPNZUHNPMN-UHFFFAOYSA-N	316.361	0.436	0	40	DCAB	
Cc1cc(C)nc([C@H]2CN(S(=O)(=O)N(C)C)CCO2)n1	257263343	LPLDTJNTOOAFIT-LLVKDONJSA-N	300.384	0.273	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CC[C@H](n3nccn3)C2)cc1	253472539	NKJVMMFETWFJMV-NSHDSACASA-N	308.363	0.922	0	40	DCAB	
O=C(Cn1cccn1)N1CCO[C@@H](CCc2ccncn2)C1	257310596	UFVKBDWJGAJXNV-AWEZNQCLSA-N	301.350	0.533	0	40	DCAB	
Cc1cn(C)c([C@@H]2CCCN2S(=O)(=O)N2CCOCC2)n1	257303490	SHLMDZBLNIIZOC-LBPRGKRZSA-N	314.411	0.442	0	40	DCAB	
Cc1cnc([C@H]2CCCN(C(=O)CNS(C)(=O)=O)C2)s1	257291793	QIPYRXYHLNSNHL-JTQLQIEISA-N	317.436	0.707	0	40	DCAB	
COCC(=O)N[C@@H]1C[C@@H](Oc2ccccc2)[C@H](O)[C@H]1N(C)C	257322803	WHLMHRVRYAOENI-VDERGJSUSA-N	308.378	0.260	0	40	DCAB	
CCOC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)OC(C)(C)C	725384923	CRWURWLTWPOCKI-MRVPVSSYSA-N	318.326	0.034	0	40	DCAB	
CO[C@H]1CCCN(C(=O)c2ccc(C)nn2)[C@H]1CCC(N)=O	585276291	FXRJXGOVLLCDQK-STQMWFEESA-N	306.366	0.670	0	40	DCAB	
CO[C@@]1(CCC(N)=O)CCCN(C(=O)c2cncc(C)n2)C1	585277640	NYAOBQLTYDTIRW-OAHLLOKOSA-N	306.366	0.672	0	40	DCAB	
CS(=O)(=O)Cc1ccc(C(=O)NCCn2ccnc2)cc1	43947093	ZBPNMGQJEAAQHT-UHFFFAOYSA-N	307.375	0.858	0	40	DCAB	
C[C@@H]1C[C@@H](OC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)C(=O)O1	95393020	WWAUVLAYXACZBH-WISYIIOYSA-N	323.345	0.799	0	40	DCAB	
C[C@H](Cn1nnc2ccccc21)NC(=O)CN1CCCC1=O	12183346	ZIZZTQMVEKKXKM-LLVKDONJSA-N	301.350	0.558	0	40	DCAB	
c1cnc(N2C[C@@H]3CN(c4ccc5nncn5n4)C[C@@H]3C2)nc1	1888897493	JCJQBPNSYGVHMB-TXEJJXNPSA-N	308.349	0.487	0	40	DCAB	
Cc1cc(N(C)C)nc(CC2CCN([C@@H]3COC[C@@H]3O)CC2)n1	1848356462	SBVAGOHTMNBOMG-CABCVRRESA-N	320.437	0.865	0	40	DCAB	
O=c1c2ccc(F)cc2ncn1C[C@@H](O)CN1CCOCC1	28690004	XDTQAWBMDAYGIA-LBPRGKRZSA-N	307.325	0.229	0	40	DCAB	
O=C(c1ccc2c(c1)OCO2)N1CC(CN2C(=O)COC2=O)C1	575617196	TZWXOOVMGPKXJY-UHFFFAOYSA-N	318.285	0.466	0	40	DCAB	
COCCCNC(=O)c1c(-n2cnnn2)sc2c1CCC2	40267588	XPYLFUMTRCSZGL-UHFFFAOYSA-N	307.379	0.979	0	40	DCAB	
COc1cc2c(cc1OC)-c1c(c(C(=O)NCCO)nn1C)C2	32124501	NVGXCUDQYZDSKE-UHFFFAOYSA-N	317.345	0.731	0	40	DCAB	biogenic
Cc1ccnn1CCNc1c(NCc2ccncc2)c(=O)c1=O	101695062	YFNHCKBCABEXIL-UHFFFAOYSA-N	311.345	0.907	0	40	DCAB	
COCCn1nnnc1CN1[C@@H]2CCC[C@@H]1CC(NC(C)=O)C2	100427246	WCMYUVDBWAGWPL-ZIAGYGMSSA-N	322.413	0.341	0	40	DCAB	
COc1ccc(-c2nnnn2[C@@H]2CC(=O)[C@H]3OC[C@H]2O3)cc1	103006113	ULEGEYRULHFLMG-QKCSRTOESA-N	302.290	0.604	0	40	DCAB	
O=C([C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CO)nn1)N1CCCC1	8300141	FRNGFZPMTOPYCV-CFVMTHIKSA-N	319.409	0.103	0	40	DCAB	biogenic,in-vitro
CC(C)Oc1ccc(CNC(=O)N2CC[C@@H](C(N)=O)C2)cn1	46824207	QNHVBDIZYZGVFV-GFCCVEGCSA-N	306.366	0.886	0	40	DCAB	
C[C@@H](NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1)c1cccnc1	44387778	XLTLVCOSGKYYCX-DGCLKSJQSA-N	311.407	0.930	0	40	DCAB	
COCCOc1ccc(NC(=O)[C@H](C)S(C)(=O)=O)cn1	58158929	CQZDDWNPQAQCRB-VIFPVBQESA-N	302.352	0.478	0	40	DCAB	
CCS(=O)(=O)N1CCN(C(=O)Cc2ccccc2F)CC1	58174829	CSRHEPJNBKQCRX-UHFFFAOYSA-N	314.382	0.862	0	40	DCAB	
Cc1cccc(C)c1-n1nnnc1CN1CC[C@@H](C(N)=O)C1	65516243	FVLONOGLQVWCMY-GFCCVEGCSA-N	300.366	0.586	0	40	DCAB	
C[C@@H]1CCC[C@H](NC(=O)NC(=O)CN2CCNC(=O)C2)[C@@H]1C	14183497	SZPATKVSTWQRCM-UTUOFQBUSA-N	310.398	0.069	0	40	DCAB	
Cc1ccnc2nc(C(=O)N3CCN4CCCC[C@H]4C3)nn12	71839845	ZVTQBLHXMVEAIX-LBPRGKRZSA-N	300.366	0.743	0	40	DCAB	
C[C@H](O)CN1CCN(C(=O)Cc2cn3ccsc3n2)CC1	72253334	HEHTZOUTDNDEHY-NSHDSACASA-N	308.407	0.463	0	40	DCAB	
C[C@H]1C(=O)NCCN1S(=O)(=O)N1CCC[C@@H]1c1ccco1	78880827	YNJFTEREKVHYTM-WDEREUQCSA-N	313.379	0.482	0	40	DCAB	
Cc1oc(-c2ccccc2)nc1CS(=O)(=O)C[C@@H](O)CO	79015714	FNEFGNNQJFUKJW-LBPRGKRZSA-N	311.359	0.918	0	40	DCAB	
Cc1nc(CN2C(=O)N(CC(N)=O)C(C)(C)C2=O)sc1C	88520942	NEOMFVOWBOMZCC-UHFFFAOYSA-N	310.379	0.788	0	40	DCAB	
CC(C)NC(=O)N(C[C@@H]1CCCO1)[C@H]1CCS(=O)(=O)C1	95951620	DTPQITUNURTYBF-RYUDHWBXSA-N	304.412	0.773	0	40	DCAB	
COc1cccc(OCCNC(=O)CN2CCN(C)C[C@@H]2C)c1	89939031	SOBSLUJGUHZZBX-AWEZNQCLSA-N	321.421	0.826	0	40	DCAB	
CC(=O)N1CCN(C(=O)c2cccnc2N2CCOCC2)CC1	39550966	RZHKBBPSQUUVLO-UHFFFAOYSA-N	318.377	0.223	0	40	DCAB	
Cc1nc(NCCN2CCCC2=O)cc([C@@H]2CN(C)CCO2)n1	72387075	GDQTWWUIEAKSOO-AWEZNQCLSA-N	319.409	0.822	0	40	DCAB	
COC(=O)[C@H]1C[C@@H](O)CN1CCC(=O)Nc1ccccc1F	180273795	BUGOMMDERMBRIX-ZWNOBZJWSA-N	310.325	0.763	0	40	DCAB	
Cc1occc1C(=O)N[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O	32109914	PDAOKCWWODOTAA-YGOYTEALSA-N	324.358	0.833	0	40	DCAB	
C[C@@H]1CN(C(=O)c2csc(S(N)(=O)=O)c2)C[C@@H](C)O1	71812218	WSWHRMDKKDPVNR-HTQZYQBOSA-N	304.393	0.645	0	40	DCAB	
C[C@@H](C(=O)Nc1cc(-c2nccn2C)nn1C)S(C)(=O)=O	332409018	ZFGVYJFQISKNAC-QMMMGPOBSA-N	311.367	0.192	0	40	DCAB	
CNC(=O)[C@@]12CCC3(CCN(C(=O)COC)CC3)[C@@H]1CN(C)C2	96262410	HNWQPCGVEBZUMB-SUMWQHHRSA-N	323.437	0.329	0	40	DCAB	
COCCN1CC[C@]2(COCCN(S(=O)(=O)C3CC3)C2)C1	96062319	WERXIRSSMGCPHI-AWEZNQCLSA-N	318.439	0.149	0	40	DCAB	
CNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3ccccn3)C[C@H]2N1C(C)C	96054238	ZDGNSVLOUZIXBW-AEGPPILISA-N	316.405	0.751	0	40	DCAB	
O=C1NCCO[C@H]2CN(C(=O)Cc3cccc(F)c3)CC[C@@H]12	96207283	UPQGZCPXGJLHLO-KGLIPLIRSA-N	306.337	0.732	0	40	DCAB	
Cc1ccc(-c2nn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c(=S)o2)cc1	248059818	CWTKYAHLAKELJQ-MPPDQPJWSA-N	324.358	0.793	0	40	DCAB	
Cc1nccc([C@H]2CCCN(CCS(=O)(=O)N(C)C)C2)n1	585081719	MPZIZRCIPBAGKF-ZDUSSCGKSA-N	312.439	0.856	0	40	DCAB	
CCN(CC)C(=O)[C@H](C)N[C@@H]1CCN(S(C)(=O)=O)C[C@@H]1C	72300483	IIWHERDYFFBEFY-RWMBFGLXSA-N	319.471	0.503	0	40	DCAB	
CC1(C)O[C]2C(=C(CO)O[C@H]2n2cnc3c(N)ncnc32)O1	1560403828	NZSJHVPWWQSOLU-GFCCVEGCSA-N	304.286	0.456	0	40	DCAB	
CN(C)c1ccc(O[C@@H]2CCN(C(=O)Cn3cccn3)C2)nn1	225446713	RPJKKFVPGHYLBG-GFCCVEGCSA-N	316.365	0.419	0	40	DCAB	
CN1C(=O)c2ccccc2N[C@@H]1c1cn(C)c(=O)n(C)c1=O	32769278	ZDVZTXFDFLTTCR-LBPRGKRZSA-N	300.318	0.280	0	40	DCAB	
O=C(c1cc(O)nc(O)n1)N1CC[C@@H](Oc2ccccn2)C1	238878248	OPJIKCIFBZPUIE-SECBINFHSA-N	302.290	0.576	0	40	DCAB	
Cc1cncc(C(=O)N2CC[C@@]3(COCC(=O)N(C)C3)C2)n1	2037985170	ZTGSDOXZAYKSES-HNNXBMFYSA-N	304.350	0.106	0	40	DCAB	
COCCN1CCC2(C1)CN(C(=O)Cn1cc(Cl)cn1)C2	1073020101	KGHHTUOYUQGUCO-UHFFFAOYSA-N	312.801	0.717	0	40	DCAB	
Cc1noc(CN2CCN(c3cc(N(C)C)ncn3)CC2)n1	2087124858	GIXOQGHAYJSTMU-UHFFFAOYSA-N	303.370	0.556	0	40	DCAB	
O=C([C@@H]1[C@H]2COC[C@H]21)N1CC[C@]2(C[C@@H](n3ccnc3)CO2)C1	1565546731	JFMRKCAOURDUJB-NJURLYQPSA-N	303.362	0.708	0	40	DCAB	
O=C(C1CC(O)C1)N1CCCn2nnc(CN3CCCC3)c2C1	1565554642	WPKUJKZDXABEIB-UHFFFAOYSA-N	319.409	0.377	0	40	DCAB	
CCOC(=O)c1cn[nH]c1S(=O)(=O)NCc1ccccn1	16842609	XEBMNYGKHWVXFV-UHFFFAOYSA-N	310.335	0.460	0	40	DCAB	
CCN1CCC[C@H]1CNC(=O)C(=O)Nc1c(C)nn(C)c1C	40288274	PDSOVUDCPFIMBJ-LBPRGKRZSA-N	307.398	0.576	0	40	DCAB	
CCc1ccccc1NS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O	20489223	OXPGYMBMZPZDBE-UHFFFAOYSA-N	309.347	0.735	0	40	DCAB	
CS(=O)(=O)NCCNC(=O)c1ccc(C(F)(F)F)cc1	29679858	NMZHKKIUXKKTAU-UHFFFAOYSA-N	310.297	0.984	0	40	DCAB	
CCOc1ccc2[nH]cc(C(=O)N3CCNCC3)c(=O)c2c1	4861575	IGZLAXADJJBUTB-UHFFFAOYSA-N	301.346	0.972	0	40	DCAB	
CN(C)S(=O)(=O)c1c[nH]c(C(=O)Nc2nccs2)c1	32914084	GVQDXFDYZLQVQW-UHFFFAOYSA-N	300.365	0.974	0	40	DCAB	
COCCNC(=O)CN1CCC(O)(c2ccccc2OC)CC1	4967665	ONLPAPXUWHRTCE-UHFFFAOYSA-N	322.405	0.741	0	40	DCAB	
CN1N=C(C(=O)NCc2nnc3n2CCCCC3)CCC1=O	22701178	SHMDXMGMIWGYIY-UHFFFAOYSA-N	304.354	0.229	0	40	DCAB	
CN(CCOc1cccc(F)c1)CN1C(=O)C(=O)N(C)C1=O	54549674	AMTDONRKXUIZFE-UHFFFAOYSA-N	309.297	0.514	0	40	DCAB	
Cc1noc(C2CCN(C(=O)[C@@H]3CCS(=O)(=O)C3)CC2)n1	54665097	ULUQBJOVJWCGDC-LLVKDONJSA-N	313.379	0.519	0	40	DCAB	
Cn1ncc2c(NCc3ccc(S(N)(=O)=O)s3)ncnc21	12486107	CDRZQDDGRLRYTP-UHFFFAOYSA-N	324.391	0.684	0	40	DCAB	
CCNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(N)=O)c1	10601400	ZEBUGGDWLQZOLL-MRVPVSSYSA-N	300.336	0.015	0	40	DCAB	
COCCOc1ncccc1C(=O)NC[C@@H]1CN(C)CCO1	58323451	SQMXSNGYRCAPMT-GFCCVEGCSA-N	309.366	0.167	0	40	DCAB	
CC1CCC2(CC1)NC(=O)N(CN1CCCC[C@H]1C(N)=O)C2=O	36389562	KZRCYDNBCGOYHN-BGMSHATGSA-N	322.409	0.784	0	40	DCAB	
CN1C[C@H](C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)CC1=O	28841775	OTUQLEOMHXPQAU-SNVBAGLBSA-N	314.345	0.360	0	40	DCAB	
CC(=O)N[C@H](C(=O)N1CCN(c2nccs2)CC1)C(C)C	13001246	WKYQRCBLPOVBRJ-LBPRGKRZSA-N	310.423	0.952	0	40	DCAB	
CCN(CC)S(=O)(=O)NCC(=O)Nc1ccc(F)cc1	65585930	BGLXGVZMRYGGJP-UHFFFAOYSA-N	303.359	0.940	0	40	DCAB	
Cn1cc(C(=O)N2CCN(Cc3ccco3)CC2)ccc1=O	65575552	DGUNXGLCWNJKLB-UHFFFAOYSA-N	301.346	0.936	0	40	DCAB	
C[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2cnccn2)C1=O	8982239	MJFCMEGCRSJVAR-OAHLLOKOSA-N	311.301	0.589	0	40	DCAB	
CC(C)c1nnc2n1CCN(CCC(=O)N1CCOCC1)C2	71871971	WQRVASXGWATSHA-UHFFFAOYSA-N	307.398	0.466	0	40	DCAB	
CC(=O)OC1=C(C)[C@@]2(OC(C)=O)CC[C@H]1[C@@H]1C(=O)NC(=O)[C@H]12	110219341	ODKIAXZDTMMFRC-VEABSNGSSA-N	307.302	0.438	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1csc(NC2CC2)n1	79487331	BQDHHYNMTKDNKQ-MRVPVSSYSA-N	301.393	0.634	0	40	DCAB	
C[C@@]1(C2CCN(C(=O)NC[C@@H]3CCCO3)CC2)NC(=O)NC1=O	75106741	CCVFDOWPMBYDBD-NHYWBVRUSA-N	324.381	0.185	0	40	DCAB	
CN1CCc2nc3n(c(=O)c2C1)CCN(C(=O)C1CC1)CC3	306127864	GJKOHQWKKYKLSR-UHFFFAOYSA-N	302.378	0.026	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=O)/C=C/c2cccs2)CC1	32822401	COYPXLOCRQUAAO-SNAWJCMRSA-N	300.405	0.865	0	40	DCAB	
COCCN1C[C@@]2(F)CN(C(=O)C3(F)CC3)C[C@@]2(F)C1=O	306138569	SAXTXOZAYYQPCA-CHWSQXEVSA-N	306.284	0.236	0	40	DCAB	
CCOC(=O)[C@@]1(N)[C@@H](S(=O)(=O)CC)[C@@H]1c1cccc(F)c1	218476692	COJCJSSZCHXXEK-OBJOEFQTSA-N	315.366	0.987	0	40	DCAB	
O=C(NC1CCC1)[C@H]1CN(c2ncccn2)C[C@H]2OCC[C@H]21	97953636	WAOWSIAMRFTKMD-MELADBBJSA-N	302.378	0.987	0	40	DCAB	
COCC(=O)N1CCC[C@]2(CCN(CCN3CCCC3)C2=O)C1	96224258	WWMUURMCWFSFAG-KRWDZBQOSA-N	323.437	0.570	0	40	DCAB	
O=C(NCc1nc(-c2ccnc(O)c2)no1)NC[C@@H]1CCCO1	253537719	QFQYEDPXAGGIOS-JTQLQIEISA-N	319.321	0.815	0	40	DCAB	
CN1C(=O)CO[C@@H]2CCN(C(=O)CCCc3cn[nH]c3)C[C@@H]21	257256196	KKLHRVFUQRRJSO-QWHCGFSZSA-N	306.366	0.191	0	40	DCAB	
CNC(=O)[C@]1(C)CN(C(=O)Cc2sc(C)nc2C)CCO1	257224167	FAOJUADTDLMPTK-AWEZNQCLSA-N	311.407	0.666	0	40	DCAB	
Cc1nc[nH]c1CN1CCOC[C@@H](Cc2cc(O)ncn2)C1	257320611	VXOKNYGNAWGSGT-LBPRGKRZSA-N	303.366	0.905	0	40	DCAB	
COc1nn(C)cc1C(=O)NC[C@H](O)c1ccc(N(C)C)cc1	90611673	WINWGYFUUXVNQL-AWEZNQCLSA-N	318.377	0.958	0	40	DCAB	
CSC1=NC(=O)C2=c3ccccc3=N[C@H](c3ccco3)N2N1	137249675	NJLFJDAZWZFOHM-ZDUSSCGKSA-N	312.354	0.786	0	40	DCAB	
CS(=O)(=O)NC[C@H]1CN(CC2CCCC2)Cc2ccnn21	585112712	UFVOIRCDTWQIGD-AWEZNQCLSA-N	312.439	0.979	0	40	DCAB	
O=C(NC1CC1)[C@@H]1CN(C(=O)c2cnccn2)Cc2ccnn21	585094662	SHJJQKAIEQRITC-ZDUSSCGKSA-N	312.333	0.149	0	40	DCAB	
COCCn1cc(NC(=O)NC[C@H](C)N2CCOCC2)cn1	46261640	AFSPMEYCKLZXMB-LBPRGKRZSA-N	311.386	0.372	0	40	DCAB	
CC(C)n1ccc(CC(=O)NS(=O)(=O)N2CCCCC2)n1	72310887	DSJSZVMKTYCKLA-UHFFFAOYSA-N	314.411	0.853	0	40	DCAB	
O=C(CN1CC(c2nc(-c3ccco3)no2)C1)N1CCOCC1	96096373	JEWNMJJPJLCPBA-UHFFFAOYSA-N	318.333	0.588	0	40	DCAB	
CN1C[C@@H](C(=O)NC2COC2)[C@@H]2COc3ccc(F)cc3[C@@H]21	1772595818	MJCJBWXNRSLEPK-IPYPFGDCSA-N	306.337	0.952	0	40	DCAB	
O=C(NC[C@H]1OCCc2ccccc21)C(=O)N1CCOCC1	12637049	QRXONEJAVMGLEG-CQSZACIVSA-N	304.346	0.275	0	40	DCAB	
CO[C@@H]1CCN(C(=O)CC2(O)CCC2)[C@H]1Cc1cnn(C)c1	1614934328	LQYXZIYBQKQTRP-UONOGXRCSA-N	307.394	0.884	0	40	DCAB	
CC(C)(C)OC(=O)N1CCOC2(C1)CN(C(=O)c1cc[nH]n1)C2	1565545984	SXIWERDOJNGZOA-UHFFFAOYSA-N	322.365	0.872	0	40	DCAB	
CN(C)Cc1noc2c1C[C@@H](NC(=O)CN1CCOCC1)CC2	2055734919	YXLUMKAGMDRYME-LBPRGKRZSA-N	322.409	0.042	0	40	DCAB	
O=C(Cn1ncccc1=O)NCc1nccnc1-c1ccco1	575414248	JXKXMSIMQBCWAE-UHFFFAOYSA-N	311.301	0.610	0	40	DCAB	
CC[C@@H](C)NC(=O)CN1CCN(Cc2nc(C3CC3)no2)CC1	40497205	ZXLCYBDEZIVRLJ-GFCCVEGCSA-N	321.425	0.979	0	40	DCAB	
Cc1ccc(C(=O)NC2CCN(CC(=O)NC(N)=O)CC2)s1	51099001	XQXBPGRXQOMQJW-UHFFFAOYSA-N	324.406	0.446	0	40	DCAB	
Cn1c(=O)c2c(ncn2C[C@@H](O)c2cccc(F)c2)n(C)c1=O	40555427	YNRWGQWVJMQDRR-LLVKDONJSA-N	318.308	0.306	0	40	DCAB	
COC(=O)CCCNC(=O)CCNC(=O)c1ccc(OC)cc1	41097880	LONIMZGPYAQJIM-UHFFFAOYSA-N	322.361	0.885	0	40	DCAB	
CC(C)NC(=O)COC(=O)CN1C(=O)c2ccccc2C1=O	3434735	ODLFTMGGUYDHRP-UHFFFAOYSA-N	304.302	0.350	0	40	DCAB	
CNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2C)[C@@H]2CCO[C@H]12	108527825	TWNGLTZRONTHDB-OUCADQQQSA-N	324.402	0.519	0	40	DCAB	
Cn1cc([C@@H]2C[C@@H]2C(=O)N2CCC[C@H](n3cncn3)C2)cn1	72272132	XOOVLCUJNVYJQS-IHRRRGAJSA-N	300.366	0.979	0	40	DCAB	
CN(C)c1cccc(CNCc2cn(C)c(=O)n(C)c2=O)c1	72274457	FTQRCJUPNOCLNM-UHFFFAOYSA-N	302.378	0.440	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=S)N[C@@H]2C[C@@H]3CC[C@@H]2C3)CC1	102052173	SJVGEJSXUISJDM-IJLUTSLNSA-N	317.480	0.627	0	40	DCAB	
Cc1cnc(C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)cn1	47647684	JPXVAQYSMHPTHK-CYBMUJFWSA-N	304.350	0.248	0	40	DCAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(=O)O)cc1	3289303	XNAAZUFOJHYJSL-UHFFFAOYSA-N	314.363	0.532	0	40	DCAB	
O=C(NCCN1CCCS1(=O)=O)c1cccnc1S	58213780	UDDVHUYUTFKRQB-UHFFFAOYSA-N	301.393	0.136	0	40	DCAB	
O=C(CN1CCC(c2cc[nH]n2)CC1)N[C@H]1CCCCNC1=O	58342896	XBCWQPHOSYHSNI-AWEZNQCLSA-N	319.409	0.374	0	40	DCAB	
COCCNC(=O)N1CCN(C(=O)Cc2c(C)noc2C)CC1	69571550	QRWUZFCZAHUMFD-UHFFFAOYSA-N	324.381	0.334	0	40	DCAB	
CNC(=O)NC(=O)CCCN1CCN(Cc2cc(C)no2)CC1	69744598	IXPMKFQBWSDTMA-UHFFFAOYSA-N	323.397	0.336	0	40	DCAB	
c1ncn(C[C@H]2CN(Cc3ccc4c(c3)OCCO4)CCO2)n1	69842325	SAJPTOICXRWSMT-CQSZACIVSA-N	316.361	0.950	0	40	DCAB	
Cc1cc(C)n2nc(SCc3nnc(S)n3N)nc2n1	6167631	DNJPBZRCFWPMFD-UHFFFAOYSA-N	308.396	0.627	0	40	DCAB	
CNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccc[nH]2)c1	6943364	NLEPUZOSVZOFCF-UHFFFAOYSA-N	322.342	0.963	0	40	DCAB	
CC[C@@H](C)NC(=O)CSc1nnc(-n2nc(C)cc2C)n1N	7530480	KFJPVNHUBBQXIY-MRVPVSSYSA-N	323.426	0.801	0	40	DCAB	
CCNC(=O)CNC(=O)Nc1ccc(-c2ncn(C)n2)cc1	96013025	JXWSLLUEVUQOPH-UHFFFAOYSA-N	302.338	0.740	0	40	DCAB	
CC(C)c1n[nH]c([C@@H]2CN(C[C@H](O)Cn3cccn3)CCO2)n1	84630889	KVILTWLDAVGRQI-STQMWFEESA-N	320.397	0.559	0	40	DCAB	
Cc1noc2nc(C(C)C)cc(C(=O)NCc3n[nH]c(=O)[nH]3)c12	75092743	QKFUZSBZAZNVIM-UHFFFAOYSA-N	316.321	0.996	0	40	DCAB	
O=C(Cc1csc(N2CCNC2=O)n1)OC[C@@H]1CCCO1	61307761	UDIOLPSFMWOTCQ-JTQLQIEISA-N	311.363	0.937	0	40	DCAB	
CCOC(=O)Cn1c(=O)cc(C)n(-c2ccc(OC)cc2)c1=O	98063757	RDDLRJRQOXFVMM-UHFFFAOYSA-N	318.329	0.879	0	40	DCAB	
CN1C(=O)CO[C@H](C(=O)N2CCOCC2)[C@@H]1c1ccc(F)cc1	96181704	HTBAQCSMBNAMKE-GJZGRUSLSA-N	322.336	0.583	0	40	DCAB	
CN(CC(=O)O)S(=O)(=O)c1ccc2c(c1)OC(F)(F)O2	96528507	QQVDGKLEHDTNLB-UHFFFAOYSA-N	309.246	0.713	0	40	DCAB	
COCC(=O)N1CCO[C@H](CCc2ccnc(N(C)C)c2)C1	257256093	KKAYIQLSRZIFRD-CQSZACIVSA-N	307.394	0.954	0	40	DCAB	
CNC(=O)[C@H]1CN(C)CCN(C(=O)CC2(O)CCCCC2)C1	257326563	WXQSAZQJVGGNQN-ZDUSSCGKSA-N	311.426	0.208	0	40	DCAB	
CCCn1ccc(C(=O)N2CCN(C)C[C@@H](C(=O)NC)C2)n1	257252031	JTHJRQYVAMEKDL-GFCCVEGCSA-N	307.398	0.043	0	40	DCAB	
Cn1cc(C(=O)N2CCC[C@@H]2c2ncc(C(N)=O)s2)cn1	257240654	HUNNVEUFGSAWGO-SECBINFHSA-N	305.363	0.953	0	40	DCAB	
CCN1CC[C@H]2[C@H](C1)OCCN2C(=O)CCOCC(F)F	252510192	ZDIYFXSVQWQYBN-RYUDHWBXSA-N	306.353	0.980	0	40	DCAB	
CN(C)c1cccc(C(=O)N2CC(N3C(=O)[C@H]4C[C@H]4C3=O)C2)c1	585386438	BBMVMKDWZRHGGM-OKILXGFUSA-N	313.357	0.582	0	40	DCAB	
CN(C)c1nccc(N2CCN(c3ncc(F)cn3)CC2)n1	301765854	HXZBUYTVQVQUPG-UHFFFAOYSA-N	303.345	0.798	0	40	DCAB	
O=C(NC[C@@H]1CCCO1)N1CCN(c2nccs2)C(=O)C1	1565522098	IJCODOIHDUXOHH-JTQLQIEISA-N	310.379	0.680	0	40	DCAB	
O=C1CCSC[C@H](C(=O)N2CCN(c3ccccn3)CC2)N1	75171376	BFVZYHYRMQEHQA-GFCCVEGCSA-N	320.418	0.352	0	40	DCAB	
O=C(NCc1ccccc1)C(=O)NCC1(OCCO)CCCC1	888107009	IPYHGQQTDHZUSY-UHFFFAOYSA-N	320.389	0.741	0	40	DCAB	
CN(C)c1cccc(N2C(=S)N[C@H]3CS(=O)(=O)C[C@H]32)c1	12139635	ZHZWZTVAUODNOE-NWDGAFQWSA-N	311.432	0.613	0	40	DCAB	
O=C1c2ccccc2C(=O)N1Cn1nnn(-c2ccccc2)c1=O	31764948	UQKUKRWLFXFMDZ-UHFFFAOYSA-N	321.296	0.683	0	40	DCAB	
Cn1cc(C(=O)N2CCC[C@H](COc3ncccn3)C2)nn1	1775995302	MUJNSUYGIXYLDO-NSHDSACASA-N	302.338	0.536	0	40	DCAB	
O=C(c1cc(O)nc(O)n1)N1CC[C@H](Oc2ccccn2)C1	238878249	OPJIKCIFBZPUIE-VIFPVBQESA-N	302.290	0.576	0	40	DCAB	
COCCn1cc2c(n1)[C@@H](CNC(=O)[C@H]1[C@H]3COC[C@H]31)OCC2	1565550072	ONKNIQXMLOWQMV-XJFOESAGSA-N	321.377	0.152	0	40	DCAB	
COc1ccc(NC(=O)c2n[nH]c(-n3cnnc3)n2)c(OC)c1	4772718	DHXIBHOLNYVOMJ-UHFFFAOYSA-N	315.293	0.655	0	40	DCAB	
NC(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1	10612700	VSWSYPYMKADKCO-UHFFFAOYSA-N	301.331	0.686	0	40	DCAB	
CC(C)NC(=O)[C@H]1CCc2c(C(=O)N3CC(F)C3)ncn2C1	2055715754	GQNMYJPAVNGALX-JTQLQIEISA-N	308.357	0.764	0	40	DCAB	
O=C(CN1C(=O)CCC1=O)NC[C@H]1COC2(CCCCC2)O1	38936612	BOSOGOWZSNMTHA-NSHDSACASA-N	310.350	0.327	0	40	DCAB	
CCOC(=O)CCNC(=O)NCCn1ccc2ccoc2c1=O	238832670	GHDOOQMPZPOCBB-UHFFFAOYSA-N	321.333	0.847	0	40	DCAB	
CN(CC(=O)N1CCCC1)Cc1cc(=O)n2ccccc2n1	31085222	XJSTYMVIKKEEHC-UHFFFAOYSA-N	300.362	0.749	0	40	DCAB	
O=C(CCN1C(=O)c2ccccc2C1=O)CN1CCOCC1	20365710	RIKCVZBXWKCKPA-UHFFFAOYSA-N	302.330	0.574	0	40	DCAB	
CC[C@@](C)(CNS(=O)(=O)c1cnn(C)c1)N1CCOCC1	40528193	JIACQVKLRMVFSZ-ZDUSSCGKSA-N	316.427	0.199	0	40	DCAB	
NC(=O)[C@H]1CC(C(=O)Nc2cn[nH]c2)=NN1c1ccc(F)cc1	40512213	NEBQGGCMKJZKIP-GFCCVEGCSA-N	316.296	0.608	0	40	DCAB	
CC(=O)N1CCN(c2c(NCc3ccccc3)c(=O)c2=O)CC1	101442295	YDFMMSWPNFCNFU-UHFFFAOYSA-N	313.357	0.563	0	40	DCAB	
Cc1cc(=O)[nH]c2nnc(SCC(=O)N3CCCCC3)n12	4249845	XKABTOHAKMHMPJ-UHFFFAOYSA-N	307.379	0.831	0	40	DCAB	
C[C@@H](C(=O)N1CCCC[C@H]1Cn1cccn1)N1CCOCC1	71865418	YIWPISJRTFORBK-GJZGRUSLSA-N	306.410	0.985	0	40	DCAB	
CCOC(=O)N[C@@H]1CCCN(Cn2nc3ccccn3c2=O)C1	54518283	PKCFXUACNNHBJC-GFCCVEGCSA-N	319.365	0.664	0	40	DCAB	
NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccnc1	71819489	TWGOGNULVBGNJW-AWEZNQCLSA-N	317.370	0.683	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)N(CC(N)=O)C2CCCC2)C[C@H](C)O1	47281730	ZBEIEKOFCDVXFS-QWRGUYRKSA-N	319.427	0.070	0	40	DCAB	
Cc1cc(CN(C)S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)no1	106050565	LRARFZDVIVGYRO-QWRGUYRKSA-N	303.384	0.769	0	40	DCAB	
CC[C@@H](C)N(C)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1	58356177	RNQQIHQHRGEDPF-MRVPVSSYSA-N	311.363	0.635	0	40	DCAB	
CCN1C[C@@H](CN(C)CCC(=O)NC(N)=O)Oc2ccccc21	11193526	DAXSIUYACVPEBQ-GFCCVEGCSA-N	320.393	0.791	0	40	DCAB	
Cc1ccc(S(=O)(=O)N[C@@H](C)C(N)=O)c(Br)c1	12951123	DYWAKOKVJFNQPS-ZETCQYMHSA-N	321.196	0.910	0	40	DCAB	
CCOC(=O)C1=C(COC(=O)c2ccc(O)cc2)NC(=O)NC1	18321431	PVLVKHHCMHUSEJ-UHFFFAOYSA-N	320.301	0.679	0	40	DCAB	
COCCNC(=O)C1CCN(c2ncnc3[nH]cnc23)CC1	9059824	MDKQVOUJPUJWJC-UHFFFAOYSA-N	304.354	0.332	0	40	DCAB	
Cc1cc(C(=O)N2CCCN(CC(N)=O)CC2)nn1C(C)(C)C	65487882	FUSACVXWVMHFIY-UHFFFAOYSA-N	321.425	0.580	0	40	DCAB	
C[C@]1(NC(=O)CSc2ccccn2)CCS(=O)(=O)C1	7699209	UOMIABQUUQXOPI-LBPRGKRZSA-N	300.405	0.867	0	40	DCAB	
Cn1c(=O)n(CC(=O)N[C@@H]2CCC[C@H]2C(N)=O)c2ccccc21	76042447	SUQQTYQBXNKETP-GHMZBOCLSA-N	316.361	0.110	0	40	DCAB	
COC(=O)c1ccc(C)c(NC(=O)CN2CCC(=O)NC2=O)c1	69654721	OGVWGCNOIXRLHP-UHFFFAOYSA-N	319.317	0.662	0	40	DCAB	
COc1ccc(C(=O)N2CCN([C@@H]3CCC[C@@H]3O)CC2)cn1	78789490	DKKCRAVFAZQSIE-KGLIPLIRSA-N	305.378	0.761	0	40	DCAB	
CCCc1n[nH]c([C@H]2CN(Cc3nnnn3CCC)CCO2)n1	78893297	YYEZLTJIKXOQQY-LLVKDONJSA-N	320.401	0.727	0	40	DCAB	
CC[C@@H]1CN(CC(=O)Nc2nccs2)CCN1C[C@@H](C)O	84736458	QSUUWYJILMVZSC-VXGBXAGGSA-N	312.439	0.859	0	40	DCAB	
C/C(=C\C(=O)NCCN1C(=O)CNC1=O)c1ccc(F)cc1	98010020	IBJSGTAJBUNZFX-CSKARUKUSA-N	305.309	0.897	0	40	DCAB	
O=C(O)[C@H]1CCCN(C(=O)[C@@H]2CCCN(C(=O)C3CC3)C2)C1	95949206	GCSRRHHONNPVLO-OLZOCXBDSA-N	308.378	0.958	0	40	DCAB	
Cn1cccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1=O	74706053	FBYREMPCXDIISF-UHFFFAOYSA-N	315.329	0.577	0	40	DCAB	
Cn1nccc1C(=O)Nc1ccc(C(=O)NCCC(=O)O)cc1	89741108	XEHYHLJPZXTCFE-UHFFFAOYSA-N	316.317	0.877	0	40	DCAB	
CC(C)n1nc2n(c(=O)c1=O)C[C@]1(CCN(C(=O)C3CC3)C1)C2	306128943	HOYUJYILXVOGPC-MRXNPFEDSA-N	318.377	0.171	0	40	DCAB	
Cc1cnc(C[C@H]2COCCN(C(=O)c3cnn(C)c3)C2)cn1	72388247	BMEBTMZTCNQRBY-CYBMUJFWSA-N	315.377	0.850	0	40	DCAB	
O=C(Cn1ccc(=O)[nH]c1=O)NCCCOc1ccccc1	44889126	QNKCKYIGDKXYBQ-UHFFFAOYSA-N	303.318	0.122	0	40	DCAB	
CNC(=O)CCNC(=O)[C@@H](C)Oc1ccn(-c2ccccc2)n1	226853167	SGORWUDUMJYENF-GFCCVEGCSA-N	316.361	0.892	0	40	DCAB	
NC(=O)[C@H]1CCC[C@@H]1NS(=O)(=O)c1ccc(C(=O)O)cc1	225587157	GHUVTELTVUTTNA-QWRGUYRKSA-N	312.347	0.317	0	40	DCAB	
CN(C)C(=O)N1CCN(Cc2ccoc2)C[C@]2(CNC(=O)C2)C1	97952716	NGIUGNSVKQSVNM-INIZCTEOSA-N	320.393	0.585	0	40	DCAB	
CN1CCN(C(=O)c2n[nH]c3c2CN(Cc2ccoc2)C3)CC1	96066706	CVFYGOJPAYILNU-UHFFFAOYSA-N	315.377	0.906	0	40	DCAB	
COCCN1CCO[C@H]2CCN(C(=O)c3ccnnc3)CC[C@@H]21	96249283	RKWOTQAMKXOCGM-GJZGRUSLSA-N	320.393	0.428	0	40	DCAB	
CN1CCN(C(=O)c2ccccc2OCc2nnnn2C)CC1	96101381	AVGRWTMGVJBGJY-UHFFFAOYSA-N	316.365	0.177	0	40	DCAB	
CS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2C(=O)Cc1ccccc1	96184498	VQFZBMCNFLLAIM-KGLIPLIRSA-N	308.403	0.864	0	40	DCAB	
Cc1nn(C)cc1C(=O)N[C@@H]1CCC[C@@H](N2CCCC2)[C@@H]1O	257200163	ACFSLSBZXVZXDG-RBSFLKMASA-N	306.410	0.836	0	40	DCAB	
COCc1c(C(=O)N[C@@H]2CC[C@@H](N3CCCC3)[C@@H]2O)noc1C	257199883	ABDHIQSATSKALP-UMVBOHGHSA-N	323.393	0.847	0	40	DCAB	
CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)[C@H](OC)C1CC1	298905037	OBLXOFUFIRFZEM-CQSZACIVSA-N	324.402	0.909	0	40	DCAB	
O=C1N(CC2CCCCC2)C[C@@]12CCCN(C[C@H](O)CO)C2	585099498	OQSRXMOFBBNPDD-RDJZCZTQSA-N	310.438	0.844	0	40	DCAB	
CCOc1ccccc1C(=O)NC[C@@H]1COC[C@@H](OC)[C@H]1O	585287204	UJWJRXPHZOYESF-DFBGVHRSSA-N	309.362	0.837	0	40	DCAB	
CC(C)(C)OC(=O)N[C](CCCNC(=N)N[N+](=O)[O-])C(=O)O	1560404609	SODWNZCUMQDKLV-UHFFFAOYSA-N	318.310	0.214	0	40	DCAB	
CC(=O)NCC(=O)N[C@@H](Cn1nnc2ccccc21)C(C)C	19451449	HMMNAGMUUPXFGU-ZDUSSCGKSA-N	303.366	0.708	0	40	DCAB	
COc1cc(N2CCN(c3ccn4nccc4n3)CC2)ncn1	1889139019	OTOOJLBDEGMRHM-UHFFFAOYSA-N	311.349	0.855	0	40	DCAB	
COCCNC(=O)c1ncn2c1CC[C@@H](C(=O)NC1CCC1)C2	2055714927	ZTIILKMPQZOBGP-LLVKDONJSA-N	320.393	0.490	0	40	DCAB	
O=C(NCc1ccc(F)cc1)N1CC(CN2C(=O)COC2=O)C1	575617668	ZJDHXBOQAUVSIL-UHFFFAOYSA-N	321.308	0.946	0	40	DCAB	
O=C(NC[C@@]1(OCCO)CCOC1)[C@H]1COc2ccccc2O1	617717456	HTTPBUXAFPYNGT-ZBFHGGJFSA-N	323.345	0.111	0	40	DCAB	
COC(=O)c1ccc(OCc2cc(=O)n3ncnc3[nH]2)cc1	100220396	OIIKLBJRZWWEGA-UHFFFAOYSA-N	300.274	0.783	0	40	DCAB	
NC(=O)[C@H]1CN(S(=O)(=O)c2ccc3ccccc3c2)CCO1	51164355	SCFOQYFBTQHEPZ-CQSZACIVSA-N	320.370	0.715	0	40	DCAB	
CC(=O)NCCCNS(=O)(=O)c1ccc(NC(C)=O)cc1	32771356	DZJRSLCLMCYYMX-UHFFFAOYSA-N	313.379	0.450	0	40	DCAB	
COc1ccccc1CNC(=O)[C@@H](C)N1CCN(C(C)=O)CC1	37191892	VVBFWDGYBFSSJC-CYBMUJFWSA-N	319.405	0.864	0	40	DCAB	
Cc1c(CNC(=O)Cn2nnc(-c3ccccc3)n2)cnn1C	2787747	ARLONRGYDQXDBV-UHFFFAOYSA-N	311.349	0.698	0	40	DCAB	
C[C@@H](NC(=O)[C@@H]1CS[C@H]2c3ccccc3C(=O)N21)C(=O)O	4084846	VFXAXQFWZWULTE-IDALBHDPSA-N	306.343	0.846	0	40	DCAB	biogenic
CNc1nc2cc(C)c(C)cc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4830593	KAMXNGWDXQIHBT-RFQIPJPRSA-N	307.350	0.306	0	40	DCAB	
NS(=O)(=O)c1cc(C(=O)O[C@H]2CCOC2=O)ccc1Cl	7161393	ZUEZJJIFGDNXJK-QMMMGPOBSA-N	319.722	0.460	0	40	DCAB	
Cc1cccc(OCC(=O)N(C2CC2)[C@H]2CC(=O)NC2=O)c1	103278813	IWSJZPMICXRIHO-ZDUSSCGKSA-N	302.330	0.780	0	40	DCAB	
COc1c(C[C@@H]2CC(C(N)=O)=NO2)cc2c(c1OC)OCO2	12418011	LFOAHYTVPLBBMB-MRVPVSSYSA-N	308.290	0.605	0	40	DCAB	
Cc1ccoc1C(=O)N1CCN(S(=O)(=O)N(C)C)CC1	25208130	ZWJHGQFSZOPNLN-UHFFFAOYSA-N	301.368	0.152	0	40	DCAB	
COC(=O)C1=NN[C@@H]2C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@@H]12	100639777	KNLOLCCCXCVSNW-MNOVXSKESA-N	301.302	0.294	0	40	DCAB	
COc1ccc(COC[C@H](O)CNC(=O)c2cnccn2)cc1	58341197	JUOBJOWKLMSCDQ-CYBMUJFWSA-N	317.345	0.793	0	40	DCAB	
CC(=O)N1CCN(CC(=O)Nc2cccc3nsnc23)CC1	19078482	XMZANQFRFGTNKW-UHFFFAOYSA-N	319.390	0.794	0	40	DCAB	
CC(C)CS(=O)(=O)CCC(=O)N[C@@H]1CCc2nccn2C1	65474093	KXDYCQJAQXRKPR-GFCCVEGCSA-N	313.423	0.775	0	40	DCAB	
CC(C)(C)C(=O)N1CCN(C(=O)CCN2CCOC2=O)CC1	65636427	RNTJYOROXAQAGK-UHFFFAOYSA-N	311.382	0.546	0	40	DCAB	
Cc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)CCC2=O)cc1	5870556	ZSLYGLRAPHMUHQ-UHFFFAOYSA-N	317.345	0.541	0	40	DCAB	
NC(=O)c1ccc(NC(=O)COc2nnc3ccccn23)cc1	8224875	MZPDMIBQQDHSQV-UHFFFAOYSA-N	311.301	0.846	0	40	DCAB	
C[C@H](OC[C@@H]1CCCCO1)C(=O)NC[C@H]1CN(C)CCN1C	69738556	YKRYWBWQKKPVHX-KKUMJFAQSA-N	313.442	0.323	0	40	DCAB	
Cc1noc(C)c1C(=O)N1CCCC[C@H]1CNS(C)(=O)=O	69708108	FLTOTODDTPHVLC-NSHDSACASA-N	315.395	0.835	0	40	DCAB	
CC(C)=CC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1	69841269	KPZQPNVESYWXJW-OLZOCXBDSA-N	300.424	0.720	0	40	DCAB	
COc1cc(NC(=O)CN2CCC[C@@H]2CC(N)=O)cc(OC)c1	95466748	PSVVVDJSFHMLGV-GFCCVEGCSA-N	321.377	0.982	0	40	DCAB	
Cc1nn(C)c(C)c1S(=O)(=O)NC[C@@H](O)Cc1ccccc1	89512380	SIIVILJDFMISOF-AWEZNQCLSA-N	323.418	0.919	0	40	DCAB	
Cc1cc(CN(C)S(=O)(=O)c2cncc(C(=O)O)c2)no1	517234079	RIKVJODLLHXPTG-UHFFFAOYSA-N	311.319	0.897	0	40	DCAB	
CNC(=O)[C@]1(C)CN(Cc2ccnc(N3CCCC3)n2)CCO1	72378240	OUTWVCWAALWVIE-INIZCTEOSA-N	319.409	0.414	0	40	DCAB	
COC[C@@H](C)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O	35598206	JLGIZOBHSWTTLM-ZWNOBZJWSA-N	319.361	0.668	0	40	DCAB	
COCC(=O)N1CCC[C@H]1c1cc(CCC(N)=O)nc(C)n1	72366638	UYWVKQSUDDPDIE-ZDUSSCGKSA-N	306.366	0.513	0	40	DCAB	
COC(=O)CCN(C(=O)CC(C)C)[C@H]1CCS(=O)(=O)C1	32641493	NGROPYCKYTUITC-NSHDSACASA-N	305.396	0.611	0	40	DCAB	
COCCNC(=O)c1ccccc1SCc1nnnn1C	227150281	CAHABWUFTXZLFW-UHFFFAOYSA-N	307.379	0.879	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)OCc1cn2ccccc2n1	223810677	YXDLJJFPTONXNR-UHFFFAOYSA-N	314.301	0.305	0	40	DCAB	
CC(=O)N1CCOC[C@@]2(CN(Cc3cccnc3)CCO2)C1	96049912	YTOMZDFSPOXTOV-MRXNPFEDSA-N	305.378	0.531	0	40	DCAB	
O=C([C@@H]1CCOC1)N1CCc2onc(Cn3ccnc3)c2C1	96084854	LBCOHLBETBDSNJ-LLVKDONJSA-N	302.334	0.841	0	40	DCAB	
CN(C)C(=O)CN1C(=O)C[C@H]2[C@@H]1CCN2Cc1nccs1	96246021	VAFZAZFDKMKTMK-QWRGUYRKSA-N	308.407	0.407	0	40	DCAB	
COCCN1CCO[C@@H]2CCN(C(=O)c3c[nH]cn3)CC[C@H]21	247817677	CBELJQWCCYIZMB-ZIAGYGMSSA-N	308.382	0.362	0	40	DCAB	
CN(C)C[C@]1(O)CCN(C(=O)C2=Cc3ccccc3OC2)C1	257316034	VDVSABVBIWIFCY-QGZVFWFLSA-N	302.374	0.987	0	40	DCAB	
CN1CCC(C(=O)N2CCO[C@H](c3cccc(N)n3)C2)CC1	257258278	KTDDAQHZRHNKNN-AWEZNQCLSA-N	304.394	0.906	0	40	DCAB	
CCCS(=O)(=O)N1C[C@@H](O)[C@H](N2CCc3ccccc3C2)C1	257328097	XECHXCGXKMVXCP-HZPDHXFCSA-N	324.446	0.830	0	40	DCAB	
Cc1ccc(=O)n(CC(=O)N2CC[C@H](c3[nH]ncc3C)C2)n1	257258568	KUPDYJWROZGEEP-LBPRGKRZSA-N	301.350	0.599	0	40	DCAB	
CNC(=O)[C@H]1CN(C)CCN(C(=O)c2noc3c2CCCC3)C1	257344352	ZWVMZHNMURNDPT-NSHDSACASA-N	320.393	0.303	0	40	DCAB	
Cc1cc(C)nc(N2C[C@@H](O)[C@H](NC(=O)c3ccccn3)C2)n1	257341590	ZKZCIXSGUIVQBB-ZIAGYGMSSA-N	313.361	0.468	0	40	DCAB	
CN(C)C(=O)[C@@]1(C)CN(Cc2cnc(N(C)C)nc2)CCO1	19746862	MYYIQFYCQDIJLH-OAHLLOKOSA-N	307.398	0.222	0	40	DCAB	
CC(C)(C(=O)O)C1(O)CCN(S(=O)(=O)c2ccoc2)CC1	551998801	YHYQXTRRMPCTFT-UHFFFAOYSA-N	317.363	0.906	0	40	DCAB	
O=C1NC(=O)C2(CCN(c3ncnc4cc(F)ccc34)CC2)N1	1888920905	YYMUPPPLGMEKRD-UHFFFAOYSA-N	315.308	0.947	0	40	DCAB	
COCCCN1CCO[C@H]2CN(C(=O)c3ncccc3C)C[C@@H]21	2056223822	DQMZGYCHDFJFOG-GJZGRUSLSA-N	319.405	0.952	0	40	DCAB	
C[C@H](O)C(=O)N[C@H](Cc1ccsc1)C(=O)O[C@H](C)C(=O)O	2060999872	IXFGEVHWZTTWGW-QXFUBDJGSA-N	315.347	0.173	0	40	DCAB	
O=C(c1cc[nH]n1)N1CC[C@H]2C[C@H](C(=O)N3CCCC3)O[C@H]2C1	1565550129	QPZKYGWSNXDQTO-YUTCNCBUSA-N	318.377	0.652	0	40	DCAB	
O=C(NC1CCC1)[C@@H]1C[C@@]12CCN(C(=O)[C@H]1[C@H]3COC[C@H]31)C2	1565543376	HDVOOGIXBZKGGA-IQNXINDISA-N	304.390	0.786	0	40	DCAB	
CCCNC(=O)CN1CCN(C[C@@H](O)c2cccs2)CC1	28914628	NFGPVBLABCHCNX-CYBMUJFWSA-N	311.451	0.925	0	40	DCAB	
CC(C)c1noc(CS(=O)(=O)Cc2nnnn2C2CC2)n1	40106224	VBXOCVXQZPFIKI-UHFFFAOYSA-N	312.355	0.629	0	40	DCAB	
COc1ccc(OC)c([C@H](O)CNC(=O)c2nccnc2N)c1	31333071	ZMOMPKZDQSVEMN-LLVKDONJSA-N	318.333	0.539	0	40	DCAB	
CC(=O)N1CCCN(S(=O)(=O)N2CCC[C@H](C)C2)CC1	40501592	QTFLITNVYPUVHW-LBPRGKRZSA-N	303.428	0.517	0	40	DCAB	
CC(C)S(=O)(=O)NC[C@H]1CCCN([C@@H]2C[C@@H](C)OC2=O)C1	51101051	VFNOCBMKPASBTH-JHJVBQTASA-N	318.439	0.730	0	40	DCAB	
CCOc1ncccc1CNC(=O)N[C@H]1CCCCNC1=O	69483987	DFMWIXNDXLJPCU-LBPRGKRZSA-N	306.366	0.948	0	40	DCAB	
CN(Cc1ccccc1)C(=O)CCNC(=O)[C@H]1CC(=O)N(C)C1	69490507	GNLJBSSTKWAVER-AWEZNQCLSA-N	317.389	0.630	0	40	DCAB	
C[C@H](OCc1ccccc1)C(=O)NC1CCN(CC(N)=O)CC1	46737136	JGMMZCSLMHJXDH-ZDUSSCGKSA-N	319.405	0.658	0	40	DCAB	
Cc1n[nH]c([C@H]2CN(C(=O)CCCc3nc(C)no3)CCO2)n1	76045566	WLLWAPPCCJYBRK-LLVKDONJSA-N	320.353	0.727	0	40	DCAB	
COC[C@H](C)C(=O)NS(=O)(=O)Cc1ccc(Cl)nc1	103689114	KXUSPQFFWBKDKA-QMMMGPOBSA-N	306.771	0.964	0	40	DCAB	
O=S1(=O)C[C@@H](N[C@@H]2CCN(Cc3ccccc3)C2)[C@@H](O)C1	22787031	NZYRXLCDZBUGLI-KFWWJZLASA-N	310.419	0.008	0	40	DCAB	
COC(=O)C(C)(C)NC(=O)c1cnn(-c2ccc(O)nn2)c1C	24586561	WKPSOCFSJIMCSK-UHFFFAOYSA-N	319.321	0.358	0	40	DCAB	
NC(=O)[C@H]1CN(C(=O)CSCCC(=O)O)c2ccccc2O1	25105584	SDNYVGUVTOZEQL-LLVKDONJSA-N	324.358	0.474	0	40	DCAB	
NC(=O)CN1CCC(NC(=O)c2cc3cc(F)ccc3[nH]2)CC1	44907694	VMYYGCDAAAXYGK-UHFFFAOYSA-N	318.352	0.987	0	40	DCAB	
COc1ncccc1CNC(=O)NC[C@@H]1CCS(=O)(=O)C1	45653491	HPUZLHPBERKLDA-JTQLQIEISA-N	313.379	0.324	0	40	DCAB	
Cn1nc2c(cc1=O)CN([C@@H](C(N)=O)c1ccc(F)cc1)CC2	78620473	FOEMLCFUTBRFIW-OAHLLOKOSA-N	316.336	0.504	0	40	DCAB	
CCOC[C@H](O)CN1CCN(C(=O)Cc2ccc(F)cc2)CC1	69739962	YNMACMMSYKYZQU-MRXNPFEDSA-N	324.396	0.910	0	40	DCAB	
COCCn1cnnc1SCC(=O)N[C@@H](C(=O)O)C(C)C	6871510	JOGYPQJBOBMUFL-SNVBAGLBSA-N	316.383	0.242	0	40	DCAB	
CC(C)(C)OCCN1CCC(N2CCS(=O)(=O)CC2)CC1	97147478	JTQIYMVSJRRSSN-UHFFFAOYSA-N	318.483	0.996	0	40	DCAB	
CC/C=C(\C)C(=O)NCCS(=O)(=O)N1C[C@H](C)O[C@H](C)C1	96309197	LIOGAVCBSWZRKP-OMEBZCPDSA-N	318.439	0.898	0	40	DCAB	
C[C@@H]1C(=O)NCCN1c1nc(N(C)C)cc(C(F)(F)F)n1	96453860	WOZPCIGOLCWWKR-SSDOTTSWSA-N	303.288	0.886	0	40	DCAB	
O=C1C[C@@H](C(=O)N2CCC[C@@H]2Cn2cccn2)CN1C1CC1	71866402	AXDQMFKRZSNTHC-TZMCWYRMSA-N	302.378	0.885	0	40	DCAB	
O=C(NCc1ccccc1Cn1cncn1)c1ccc[nH]c1=O	71805659	DNGPTOIOQLYPBK-UHFFFAOYSA-N	309.329	0.945	0	40	DCAB	
COc1ccccc1[S@](=O)CC(=O)N[C@@H]1CCCCNC1=O	95394029	NOPORXBWSSPVKK-XFNZEKPQSA-N	324.402	0.588	0	40	DCAB	
CCN1C(=O)N[C@@](C)([C@H]2CCCN(CCn3cncn3)C2)C1=O	95402605	HTRKHEFNVIMKFV-WFASDCNBSA-N	320.397	0.321	0	40	DCAB	
CNc1snc(C)c1C(=O)N1CCn2c(nn(C)c2=O)C1	95446890	TZBPKHYPCRDUJB-UHFFFAOYSA-N	308.367	0.044	0	40	DCAB	
Cc1ccc(S(C)(=O)=O)cc1C(=O)NCC(=O)N1CCCC1	73339017	PRWWFCRAWYDQNU-UHFFFAOYSA-N	324.402	0.751	0	40	DCAB	
Cc1cc(C)c(CNC(=O)NCCCn2cncn2)c(=O)[nH]1	75111217	IFERUYDUOKQYIP-UHFFFAOYSA-N	304.354	0.473	0	40	DCAB	
Cc1cc(C(=O)N2CCCC[C@@H]2CNS(C)(=O)=O)no1	42723698	PSRZZWZQGGHIBV-SNVBAGLBSA-N	301.368	0.527	0	40	DCAB	
Cc1cc(F)cc(S(=O)(=O)N[C@H](C)CS(C)(=O)=O)c1	179301928	LHSAOIXKXDTOPQ-SECBINFHSA-N	309.384	0.846	0	40	DCAB	
O=S(=O)(c1cnccc1N1CCNCC1)N1CCCCC1	72210650	DQZYHPBHBCBPIQ-UHFFFAOYSA-N	310.423	0.666	0	40	DCAB	
CCCn1nnnc1CN1CCNC(=O)[C@H]1c1cccs1	72799181	TWSZHQLPCAREBH-GFCCVEGCSA-N	306.395	0.818	0	40	DCAB	
Cc1nnc([C@@H]2CO[C@@H]3CN(C(=O)Cc4ccccn4)C[C@@H]32)o1	96215720	XELZMOMNHOSCDC-MGPQQGTHSA-N	314.345	0.957	0	40	DCAB	
CS(=O)(=O)N1CCO[C@@H]2CN(Cc3ccncc3)C[C@@H]2C1	96108012	XJNHQWSZNYFKJN-ZIAGYGMSSA-N	311.407	0.174	0	40	DCAB	
CCOC(=O)[C@]1(CC)N[C@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@H]21	245229785	FNQXFFKVMKUUJD-PVTKRXDGSA-N	320.345	0.867	0	40	DCAB	
CC(=O)NCC(=O)N[C@@H]1CCC[C@@H](Oc2ccccc2)[C@@H]1O	257212635	CEHJDQZVMOVDLN-IIAWOOMASA-N	306.362	0.600	0	40	DCAB	
Cc1ccc(C(=O)N2CC[C@H](O)[C@@H](N3CCOCC3)CC2)cn1	257313306	URTSZSYUPNASDB-HOTGVXAUSA-N	319.405	0.688	0	40	DCAB	
CCOCC(=O)NC[C@@H](Cc1cccc(F)c1)N1CCNC1=O	85467655	GRZSKNKWIFWAKW-CQSZACIVSA-N	323.368	0.915	0	40	DCAB	
CCOC(=O)[C@H]1CO[C@@]2(CCN(C(=O)OC(C)(C)C)C2)CN1	261250560	ZPXDUDVPHRRGSW-ABAIWWIYSA-N	314.382	0.918	0	40	DCAB	
CNC(=O)[C@@H]1CN(Cc2ccc(N3CCCC3)nc2)CCO1	97081618	WZCLRHWWEJCPNO-AWEZNQCLSA-N	304.394	0.629	0	40	DCAB	
O=C(CN1CCN([C@H]2CCSC2)CC1)NCC(F)(F)F	96468532	UJSZICDNFCDXEI-JTQLQIEISA-N	311.373	0.788	0	40	DCAB	
COCC(=O)N1CC[C@@H](c2cc(=O)[nH]c(-c3ccccn3)n2)C1	19592718	ZJHBAIDYNQKBRS-LLVKDONJSA-N	314.345	0.794	0	40	DCAB	
CCn1nnc2c(=O)n(CC(=O)N3CCCCCC3)cnc21	13531324	PRVZBJFIKLSLPN-UHFFFAOYSA-N	304.354	0.411	0	40	DCAB	
O=S(=O)(N[C@H]1CCCN(c2ccc3nncn3n2)C1)C1CC1	1889124949	CYIALIKTNWUPOL-JTQLQIEISA-N	322.394	0.175	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CC[C@@H](n3nccn3)C2)cc1	253472538	NKJVMMFETWFJMV-LLVKDONJSA-N	308.363	0.922	0	40	DCAB	
O=C(C[C@@H]1CO[C@@H]2CN(C(=O)CCF)C[C@H]12)Nc1cnccn1	1565552274	XZTGXXDEOQBDIF-IJLUTSLNSA-N	322.340	0.638	0	40	DCAB	
O=C1NC(=O)C2(CCN(C(=S)N[C@H]3C[C@H]4CC[C@H]3C4)CC2)N1	102197980	JBNUGUFUPQCNAC-DCAQKATOSA-N	322.434	0.724	0	40	DCAB	
CC(C)[C@H](N)C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C	4778058	LSLXWOCIIFUZCQ-TUAOUCFPSA-N	315.414	0.336	0	40	DCAB	
CCCCNC(=O)Cc1noc(CSc2nncn2C)n1	32913773	SGHKPTRWQSPBQK-UHFFFAOYSA-N	310.383	0.949	0	40	DCAB	
Cc1cc(F)c(S(=O)(=O)N[C@H]2CC(=O)N(C)C2)cc1F	96475477	DKYSXBMBOAHNPR-QMMMGPOBSA-N	304.318	0.782	0	40	DCAB	
Cc1ccc(CNC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1	23142000	MHDUECMUOJSQFH-UHFFFAOYSA-N	315.373	0.939	0	40	DCAB	
CCCS(=O)(=O)CC(=O)N[C@@H]1CCCc2[nH]c(=O)ccc21	55189748	KEPGQNMQTXLIOF-GFCCVEGCSA-N	312.391	0.693	0	40	DCAB	
CN(C)c1nnnn1S(=O)(=O)c1cccc(C(F)(F)F)c1	1389267	PFNFAOCKULSEGP-UHFFFAOYSA-N	321.284	0.995	0	40	DCAB	
COCC(=O)N1CCCN(c2cc(C(=O)OC)ccn2)CC1	55504522	XCBWEODGMQLETK-UHFFFAOYSA-N	307.350	0.553	0	40	DCAB	
CC(C)CCN1C(Br)=N[C@@H]2C(=O)N=C(N)N=C21	21303977	LRMUCKSYDISBAL-LURJTMIESA-N	300.160	0.721	0	40	DCAB	
Cc1noc(COC(=O)Cc2nn(C)c(=O)c3ccccc23)n1	25448230	RVAQHZNTSSRYIG-UHFFFAOYSA-N	314.301	0.911	0	40	DCAB	
NC(=O)CN1CCC(NC(=O)C2(c3ccc(F)cc3)CC2)CC1	44366826	ZPEVNFCUMNCHFK-UHFFFAOYSA-N	319.380	0.923	0	40	DCAB	
CN1CCN(CCCNC(=O)c2cc3c([nH]c2=O)CCC3)CC1	49551547	MXYVHWXNVJKPJT-UHFFFAOYSA-N	318.421	0.231	0	40	DCAB	
CCN(CC)S(=O)(=O)c1c(C)nn(S(C)(=O)=O)c1C	8755063	NBSNZMCWUYIAMT-UHFFFAOYSA-N	309.413	0.338	0	40	DCAB	
CN(C)CCCNC(=O)C(=O)Nc1cccc2nsnc12	13728987	SHIVFBGNEZADRO-UHFFFAOYSA-N	307.379	0.698	0	40	DCAB	
CCOC(=O)c1ccc(NC(=O)c2c(O)[nH]c(=O)[nH]c2=O)cc1	6499020	XWZUFKMEGYKBSH-UHFFFAOYSA-N	319.273	0.198	0	40	DCAB	
CCOc1cc(-c2nnn(Cc3nnn[nH]3)n2)ccc1OC	6661214	VPVTVZMYMVSNLR-UHFFFAOYSA-N	302.298	0.309	0	40	DCAB	
CCN1C(=O)[C@H](NC(=O)C(=O)N2CCOCC2)c2ccccc21	9184157	KZYRRICJWQNFQN-CYBMUJFWSA-N	317.345	0.069	0	40	DCAB	
Cc1nc(CN2CCN(S(=O)(=O)CCC(C)C)CC2)no1	70003882	CNCBAMKNLPQSGI-UHFFFAOYSA-N	316.427	0.872	0	40	DCAB	
CN(C)CC(=O)N1CCN(C(=O)c2cccc3[nH]ncc23)CC1	69455421	LGBHMLJHFQSZKF-UHFFFAOYSA-N	315.377	0.409	0	40	DCAB	
Cc1nn2c([C@@H]3CNCCO3)ccnc2c1CN1CCOCC1	72343669	YHGGLGJUUWQINC-HNNXBMFYSA-N	317.393	0.531	0	40	DCAB	
CS(=O)(=O)CCCN1CCO[C@H](CNc2cccnn2)C1	78893414	RIRJQZMKNRIALB-GFCCVEGCSA-N	314.411	0.024	0	40	DCAB	
O=c1[nH]c(=S)[nH]c2c1CN(CCCN1CCOCC1)CN2	33488801	SVINEZKIGWLMLB-UHFFFAOYSA-N	311.411	0.340	0	40	DCAB	in-vitro
CO[C@@H]1CCCN(C(=O)[C@H](NS(C)(=O)=O)C(C)(C)C)C1	95972004	MZIISMXSEUMGGC-MNOVXSKESA-N	306.428	0.588	0	40	DCAB	
Cc1nn(C)c(Cl)c1CN1CCC[C@@H]1CS(N)(=O)=O	95972557	ZCBFBICFSMPUAK-SECBINFHSA-N	306.819	0.635	0	40	DCAB	
CN(C)C(=O)NC[C@H]1CN(c2ncc(F)cn2)Cc2ccnn21	306126333	DSVWUABEPZFFCB-LBPRGKRZSA-N	319.344	0.645	0	40	DCAB	
CC(C)C[C@H]1COCCN1C(=O)NC[C@@H]1CN(C)CCN1C	79306083	PVHYDBLAXPSOOG-LSDHHAIUSA-N	312.458	0.689	0	40	DCAB	
CNC(=O)[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1	38832117	KEPIDLMPROYYJE-SNVBAGLBSA-N	304.755	0.613	0	40	DCAB	
C[C@@H](CC(=O)N1CCN(c2ncc[nH]2)CC1)c1cnn(C)c1	565191048	PDISWXUDJKUJLU-LBPRGKRZSA-N	302.382	0.986	0	40	DCAB	
O=C(O)c1cc(S(=O)(=O)NC2CC2)ccc1NCCO	217571997	GRTNGGNBJDJJKW-UHFFFAOYSA-N	300.336	0.230	0	40	DCAB	
COc1cc2c(c(OC)c1OC)CN[C@]1(C(=O)O)CN(C)C[C@@H]21	225609554	QHPXSDWOGGTAIG-MEDUHNTESA-N	322.361	0.668	0	40	DCAB	
OC[C@@H]1CCC2(CCOCC2)CN1C[C@@H](O)Cn1cccn1	528635478	BLMSUEHWXFNKMO-LSDHHAIUSA-N	309.410	0.498	0	40	DCAB	
O=C(N1CCCC1)N1CCn2cc(CN3CCOCC3)nc2C1	96197308	YXFMNIROQMRAEZ-UHFFFAOYSA-N	319.409	0.747	0	40	DCAB	
CCO[C@@H]1CO[C@@]2(CCCN(C(=O)CS(C)(=O)=O)C2)C1	96107463	RTRUFOQAKZECBN-AAEUAGOBSA-N	305.396	0.218	0	40	DCAB	
O=C(c1ccc[nH]c1=O)N1CCC(Oc2cnccn2)CC1	90677854	XMDMABAXVBRQPD-UHFFFAOYSA-N	300.318	0.849	0	40	DCAB	
CN(C)C(=O)COC[C@H]1CN([C@@H]2CCOC2)Cc2ccnn2C1	96044195	DRPATPRTAUTRNS-DZGCQCFKSA-N	322.409	0.209	0	40	DCAB	
Cc1ccn(CC(=O)NC[C@@H]2CN(CC(C)C)CCO2)c(=O)c1	96455274	BGOCARABDFFGFV-OAHLLOKOSA-N	321.421	0.630	0	40	DCAB	
C[C@]1(C(N)=O)CN(S(=O)(=O)c2ccccc2F)CCO1	257266483	MDFIKKDMAMNLGW-GFCCVEGCSA-N	302.327	0.091	0	40	DCAB	
Cc1nc(O)cc([C@@H]2COCCN2C(=O)C2CCNCC2)n1	257290418	QCWHHPBIKGDABW-ZDUSSCGKSA-N	306.366	0.390	0	40	DCAB	
CCCS(=O)(=O)NC[C@@]1(O)CCCN(c2ccccn2)C1	257228113	FSIPSSKJBIZKHH-AWEZNQCLSA-N	313.423	0.742	0	40	DCAB	
Cc1ccnc([C@@H]2CCN(C(=O)Cn3nc(C)ccc3=O)C2)n1	257210405	BULZOAYYCNDXGC-CYBMUJFWSA-N	313.361	0.666	0	40	DCAB	
Cc1nc(C)c(CC(=O)N2C[C@@H]3OCC(=O)N(C)[C@H]3C2)s1	257299181	RPARCZUGOHNVDK-QWRGUYRKSA-N	309.391	0.370	0	40	DCAB	
O=C(NCCS(=O)(=O)CCc1ccccc1)[C@@H]1CCCO1	252509930	YYSWMIJTYNJWQE-AWEZNQCLSA-N	311.403	0.939	0	40	DCAB	
O=C(COc1ccc(F)cc1)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257242737	IDXWXEOGHUSTAH-HUUCEWRRSA-N	324.352	0.108	0	40	DCAB	
Cc1cc(C(=O)NCCNS(=O)(=O)NC(C)C)ccc1F	277272305	YBAMQUYHVIWKMO-UHFFFAOYSA-N	317.386	0.696	0	40	DCAB	
CCCc1ccc(CN2CCN([C@@H]3COC[C@@H](O)[C@H]3O)CC2)o1	585292002	VFHWYIVXSWDYSZ-ZACQAIPSSA-N	324.421	0.470	0	40	DCAB	
CNC(=O)C[C@H]1CN(Cc2cccnc2OC)Cc2ccnn21	585111869	HXTMDLPAFWAOEL-AWEZNQCLSA-N	315.377	0.980	0	40	DCAB	
CS(=O)(=O)C[C@@H]1CN(C(=O)OCc2ccccc2)CCN1	1083802419	VPMGKPGORFKDKL-ZDUSSCGKSA-N	312.391	0.642	0	40	DCAB	
Cn1cc(N2CCN(C(=O)[C@H](N)c3ccccc3)CC2=O)cn1	95971141	DWYYPJQZZSNIEV-OAHLLOKOSA-N	313.361	0.295	0	40	DCAB	
CCOC(=O)C(=O)NCCOC(=O)Nc1ccc(OC)cc1	5795792	MCIWAVKVBQYFQK-UHFFFAOYSA-N	310.306	0.923	0	40	DCAB	
C[C@H]1Cc2ccccc2N1CC(=O)N[C@@H]1CCS(=O)(=O)C1	13039202	PDQUWKHJGGEGEP-WCQYABFASA-N	308.403	0.741	0	40	DCAB	
O=C(O)c1ccc2c(=O)n(CCc3cnc[nH]3)c(=O)[nH]c2c1	17024906	KSHMVELCIICPJP-UHFFFAOYSA-N	300.274	0.354	0	40	DCAB	
OC[C@H]1O[C@@H](Oc2cccc3ccccc23)[C@H](O)[C@@H](O)[C@H]1O	13545426	CVAOQMBKGUKOIZ-LYYZXLFJSA-N	306.314	0.019	0	40	DCAB	in-vitro
CN1CCN(C(=O)N2CCC[C@@H](Oc3ncc(F)cn3)C2)CC1	575605409	PCCRVZYANFUVSK-CYBMUJFWSA-N	323.372	0.826	0	40	DCAB	
Cc1cn2nc(C(=O)N3CCN(c4ncccn4)CC3)ccc2n1	1888891081	SYXQLWTWFHUQAC-UHFFFAOYSA-N	323.360	0.790	0	40	DCAB	
O=C(NC1CC1)c1ccc(S(=O)(=O)N2CCOCC2)o1	35597520	HFISGLPPGBYJQN-UHFFFAOYSA-N	300.336	0.193	0	40	DCAB	
O=C(NCCc1ccccc1)C(=O)NC[C@]1(O)C=CCCC1	606440493	ZVVBTZCZWSCIIT-KRWDZBQOSA-N	302.374	0.933	0	40	DCAB	
CCCOC(=O)N[C@@H]1[C@H](NC(=O)OCCC)N(C)C(=O)N1C	13116319	FWSWMSADSURGNY-AOOOYVTPSA-N	316.358	0.908	0	40	DCAB	
CN1N=C(C(=O)NCCN2CCc3ccccc3C2)CCC1=O	32355269	HRAVGKGUYOAASF-UHFFFAOYSA-N	314.389	0.769	0	40	DCAB	
CNC(=O)NC(=O)[C@@H](C)Sc1nnc(N(C)C)n1C(C)C	69618349	XUFXWKOTZOBMSJ-MRVPVSSYSA-N	314.415	0.861	0	40	DCAB	
CC(=O)CCc1ccc(OC[C@@H](O)CN2CCNC(=O)C2)cc1	32774685	HNVQYRYQUDDSOF-HNNXBMFYSA-N	320.389	0.380	0	40	DCAB	
CCOC[C@H](O)CN1CCN(C(=O)c2ccc(F)cc2)CC1	69739964	HNULEOAEHNCRFP-OAHLLOKOSA-N	310.369	0.981	0	40	DCAB	
O=C(Cn1nc(-c2cccs2)oc1=O)NC[C@@H]1CCCO1	52796552	GIABKEZPEPFBOV-VIFPVBQESA-N	309.347	0.860	0	40	DCAB	
Cc1c(C(=O)N2CC[C@H](C(N)=O)C2)nnn1-c1ccc(F)cc1	53894281	MSPWOCYOILTYGP-JTQLQIEISA-N	317.324	0.662	0	40	DCAB	
CC(=O)c1ccccc1OC[C@H](O)CN1CCN(CCO)CC1	22467818	IZAACPZHRUBSMN-OAHLLOKOSA-N	322.405	0.239	0	40	DCAB	
Cc1n[nH]c([C@@H]2CN(C(=O)[C@@H](C)Oc3cccnc3)CCO2)n1	76045657	SORGCCZIRXDEAQ-MFKMUULPSA-N	317.349	0.876	0	40	DCAB	
C[C@@H]1CCCN(C(=O)[C@H]2CCCN(S(=O)(=O)N(C)C)C2)C1	20104811	NDYHLKMYPXNPJM-OLZOCXBDSA-N	317.455	0.763	0	40	DCAB	
Cc1cc(NC(=O)NCc2ccc(S(N)(=O)=O)cc2)no1	44889799	STEAANXYTVJFNK-UHFFFAOYSA-N	310.335	0.952	0	40	DCAB	
NS(=O)(=O)NC[C@H]1CCCN(c2cnc3ccccc3n2)C1	58224439	RSYUQAJOFBMFRX-LLVKDONJSA-N	321.406	0.639	0	40	DCAB	
CC(C)CCNC(=O)[C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1	28097511	YFWCGDGJNXHNPP-VXGBXAGGSA-N	316.423	0.184	0	40	DCAB	
COc1ccc(CCC(=O)NCCNS(C)(=O)=O)cc1	12883627	IUNWFDIWIGIHBL-UHFFFAOYSA-N	300.380	0.293	0	40	DCAB	
CCN(CCC(=O)O)C(=O)[C@H]1CCCCN1S(C)(=O)=O	38022333	BJHQERIRPYKOPQ-SNVBAGLBSA-N	306.384	0.124	0	40	DCAB	
C[C@@H](Sc1ccccn1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O	18241212	SKDPCIBYDOHSNC-MRVPVSSYSA-N	320.374	0.425	0	40	DCAB	
O=C(Cn1ncc2ccccc2c1=O)N[C@@H]1CCc2nccn2C1	65593291	VPNTYLPNQSZVDV-CYBMUJFWSA-N	323.356	0.724	0	40	DCAB	
CCOCCO[C@H](C)C(=O)NCCC(=O)NCc1ccncc1	65539516	VPWJBDNYEQGFKW-CYBMUJFWSA-N	323.393	0.646	0	40	DCAB	
Cc1ccc(C(=O)[C@H]2CC(=O)N=C(N3CCOCC3)N2)cc1	6661204	GXGMHFWDXOKRLH-CYBMUJFWSA-N	301.346	0.754	0	40	DCAB	
O=C(CCn1nc(-c2cccs2)oc1=O)O[C@H]1CCOC1=O	16365997	WPAFGXMCDCXSTE-QMMMGPOBSA-N	324.314	0.814	0	40	DCAB	
CN(C)C[C@@H]1CN(Cc2cccc(OCC(N)=O)c2)CCO1	71878826	QSLASNCTXQMVIP-OAHLLOKOSA-N	307.394	0.313	0	40	DCAB	
CCCC[C@H](NC(N)=O)C(=O)N[C@H](C(N)=O)c1ccccc1	71831116	XUFXYPLYVDEWRF-RYUDHWBXSA-N	306.366	0.556	0	40	DCAB	
CCN1CCN([C@H](C)CNC(=O)c2ccc(N(C)C)nc2)CC1	71841806	RRGVPTPATNBUIA-CQSZACIVSA-N	319.453	0.903	0	40	DCAB	
C[C@H]1CN(C(=O)CCCN2C(=O)CN(C)C2=O)C[C@@H]1N(C)C	76050617	NOWACSUHDHWFMZ-RYUDHWBXSA-N	310.398	0.069	0	40	DCAB	
C[C@@H](O)CN1CCC(CN(C)CCCN2CCOCC2)CC1	89895942	TXQOFPRDSNQYAF-MRXNPFEDSA-N	313.486	0.733	0	40	DCAB	
COc1cc(NC(=O)NC[C@H]2CCCCN2CCO)nn1C	519866776	RTVJYZJTNMFSKP-LLVKDONJSA-N	311.386	0.397	0	40	DCAB	
CC(C)(C)OC(=O)N1CCN(c2ncccn2)[C@H](C(=O)O)C1	72202867	WOROVQVSCFKCJK-JTQLQIEISA-N	308.338	0.987	0	40	DCAB	
Cc1cc(F)ccc1NC(=O)C(=O)NCCN1CCOCC1	42646068	LJXVDPNBHWPEAW-UHFFFAOYSA-N	309.341	0.521	0	40	DCAB	
COc1ccc(C(=O)N(C)C)cc1S(=O)(=O)N(C)CCO	227151020	WATKVEDPNLDIPO-UHFFFAOYSA-N	316.379	0.010	0	40	DCAB	
COc1ccccc1OCC(=O)N1C[C@@H]2CN(C)CCO[C@@H]2C1	96107952	VCFHXBGPMRDLNB-XJKSGUPXSA-N	320.389	0.863	0	40	DCAB	
CCN1CCNC(=O)C12CCN(c1cc(OC)ncn1)CC2	96230151	OHXQXFKBDHCQSH-UHFFFAOYSA-N	305.382	0.276	0	40	DCAB	
Cc1ccoc1C(=O)NCCCNC(=O)NCc1cnn(C)c1	96415331	XEVQNUIXPLWCPG-UHFFFAOYSA-N	319.365	0.941	0	40	DCAB	
CNC(=O)[C@]1(C)CN(C(=O)c2cn3cc(C)ccc3n2)CCO1	257278337	OBVYPHDDVPKBSW-INIZCTEOSA-N	316.361	0.620	0	40	DCAB	
NCCC(=O)N1CCC[C@](O)(CN2CCC(F)(F)CC2)CC1	257267032	MFRMVLKCJDUQDP-CQSZACIVSA-N	319.396	0.810	0	40	DCAB	
CN(C)[C@@H](CNS(=O)(=O)N1CCOCC1)c1ccco1	44896166	UCVIHAICZIWVIH-NSHDSACASA-N	303.384	0.049	0	40	DCAB	
C[C@H](NC(=O)c1ccoc1)C(=O)NCCC(=O)N1CCCC1	69454218	BLSNIAWWUKDDMO-NSHDSACASA-N	307.350	0.527	0	40	DCAB	
Cc1cnc(C(=O)NC2C[C@@H]3CC[C@H](C2)N3S(C)(=O)=O)cn1	169793089	DPBIIVPDCNRYDH-YOGCLGLASA-N	324.406	0.470	0	40	DCAB	
CN1C(=O)CN(C2CCN(C(=O)NC3CCOCC3)CC2)C1=O	827911132	HNGKJVLFLOGNEO-UHFFFAOYSA-N	324.381	0.233	0	40	DCAB	
C[C@H]1Oc2ccccc2N(CC(=O)NCCn2ccnc2)C1=O	40479891	SXPIPOUXELRPQQ-GFCCVEGCSA-N	314.345	0.813	0	40	DCAB	
OC[C@@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)C[C@@H]1O	164216081	WCBMAWWRSUVVSE-HCWXCVPCSA-N	305.121	0.774	0	40	DCAB	
Cc1nn(C)c(C)c1NC(=O)Cn1nc(C)c2cccn2c1=O	12143260	MTWBTKWGSQWCNI-UHFFFAOYSA-N	314.349	0.793	0	40	DCAB	
Cc1ncncc1C(=O)N1CCC[C@]1(C)C(=O)N1CCOCC1	19746487	SZGCULOUVZVFPK-MRXNPFEDSA-N	318.377	0.639	0	40	DCAB	
Cc1cc2c(N3CCO[C@@H](C(=O)NC4CC4)C3)nccn2n1	1889085234	LTBQXFKXKRVAQS-CYBMUJFWSA-N	301.350	0.522	0	40	DCAB	
COCc1cn([C@@H]2CCN(C(=O)c3cccn(C)c3=O)C2)nn1	1775985924	JFJNQAKKNNTQTE-GFCCVEGCSA-N	317.349	0.210	0	40	DCAB	
Cc1cc(-c2noc(CNS(=O)(=O)c3cnn(C)c3)n2)no1	585149380	MXWKEUKPCZNZNA-UHFFFAOYSA-N	324.322	0.245	0	40	DCAB	
CC(C)CN1C[C@H](C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)CC1=O	40502008	DZFMLMPJJRFKEJ-VXGBXAGGSA-N	316.423	0.136	0	40	DCAB	
O=C1c2sc3nc(=O)cnn3c2C(=O)N1Cc1ccccc1	113462	ADCZLTJQZJHIPQ-UHFFFAOYSA-N	312.310	0.947	0	40	DCAB	
O=C(Cn1nnc2ccccc2c1=O)NCCc1ccccn1	21774945	XWNVKBXDQNQMIO-UHFFFAOYSA-N	309.329	0.545	0	40	DCAB	
CC(C)[C@H](NC(=O)[C@H](NC(=O)[C@H](N)C(C)C)C(C)C)C(=O)O	4778059	LSLXWOCIIFUZCQ-UTUOFQBUSA-N	315.414	0.336	0	40	DCAB	
CNCC(=O)NCCCCCCCCCCNC(=O)CNC	4945825	LUVSPNQQIDWFMU-UHFFFAOYSA-N	314.474	0.778	0	40	DCAB	
CCNS(=O)(=O)c1cccnc1N1CCN(C(C)C)CC1	481383	KAKYWWYSCSBZEI-UHFFFAOYSA-N	312.439	0.910	0	40	DCAB	
CCOC(=O)Cn1nnc(-c2cc(OC)c(OC)c(OC)c2)n1	1423861	UWIMDXHFPJOOQR-UHFFFAOYSA-N	322.321	0.929	0	40	DCAB	
Cc1cc(C)n(CCN2CCC[C@@H]([C@]3(C)NC(=O)NC3=O)C2)n1	107059295	CAJANTPIEWSKSO-CJNGLKHVSA-N	319.409	0.810	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2CC[C@@H](C(=O)O)C2)cc1C(N)=O	62132651	PGKQEISEQGOCBJ-SECBINFHSA-N	312.347	0.189	0	40	DCAB	
CCOC(=O)[C@@H]1CCCCN1S(=O)(=O)N1CCSCC1	58266948	CQTWRUYHWDIOIU-NSHDSACASA-N	322.452	0.698	0	40	DCAB	
CN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccc(F)cc1	59390248	HJVKRYRASCAUIE-LLVKDONJSA-N	300.355	0.565	0	40	DCAB	
CN1CCN(c2cc(CNC(=O)[C@H]3CCCO3)ccn2)CC1	48329230	IREBQHINIOEJGB-CQSZACIVSA-N	304.394	0.629	0	40	DCAB	
CCCCN(CCO)CC(=O)N1CCC[C@@H](C(=O)OCC)C1	70947305	GQDJVQRMXWKTEW-CQSZACIVSA-N	314.426	0.883	0	40	DCAB	
CCOCCO[C@@H](C)C(=O)NCCNC(=O)Cc1ccccc1	65550936	QYKHVXVYPDUMQU-AWEZNQCLSA-N	322.405	0.903	0	40	DCAB	
COC(=O)CCNC(=O)[C@H](C(C)C)N1C[C@H](C)O[C@H](C)C1	65612493	DAXIFEUULGYKDC-SCRDCRAPSA-N	300.399	0.800	0	40	DCAB	
CCOCC(=O)NC[C@H](Cc1ccccc1)NC(=O)COCC	69347754	YMQYOVFESVFPFS-HNNXBMFYSA-N	322.405	0.903	0	40	DCAB	
O=C(CN[C@@H]1CCc2ncnn2C1)Nc1ccc(Cl)cn1	69739531	FQBDPRLGEWJJEK-SNVBAGLBSA-N	306.757	0.870	0	40	DCAB	
Cc1nc(CN2CCC[C@H](NCCCN3CCCC3=O)C2)no1	69875038	MXFHVXQKXKLAKG-AWEZNQCLSA-N	321.425	0.945	0	40	DCAB	
COC(=O)[C@H](C)NC(=O)[C@H]1CSCN1C(=O)C1CCCC1	69873934	QTNKZPXTGCKHPP-GXSJLCMTSA-N	314.407	0.756	0	40	DCAB	
C[C@@H](COCC(F)(F)F)NC(=O)N1CCC(C(N)=O)CC1	71837294	ILYUZAXLJJPXQP-QMMMGPOBSA-N	311.304	0.861	0	40	DCAB	
C[C@]1([C@@H]2CCCN(CC(=O)NCC3CCC3)C2)NC(=O)NC1=O	72300681	MOFZTVBUWLTVPQ-MLGOLLRUSA-N	322.409	0.213	0	40	DCAB	
CN1CCO[C@H](C(=O)NCc2cn(-c3ccccc3)nn2)C1	88201162	LNCWYGZIGXKNJX-AWEZNQCLSA-N	301.350	0.214	0	40	DCAB	
COc1ccccc1N1CC[C@H](CNC(=O)[C@@H]2CNC(=O)N2)C1	89473839	QXHJYNZDLAPPOQ-NEPJUHHUSA-N	318.377	0.319	0	40	DCAB	
C/C(NCCO)=C1/C(=O)NC(=O)N(c2ccc(C)cc2)C1=O	20289289	DNWATRVUQCBXPK-ZRDIBKRKSA-N	303.318	0.434	0	40	DCAB	
COCC(=O)NC[C@H]1OC[C@@H](NC2CCC(F)(F)CC2)[C@@H]1O	77264113	GSYSIOSTPDYEAI-WZRBSPASSA-N	322.352	0.045	0	40	DCAB	biogenic,in-vitro
CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@@]1(CN)C(=O)O	218510097	ICSKYLWBWXKUCE-HOSYDEDBSA-N	303.767	0.880	0	40	DCAB	
O=C1[C@H]2[C@@H]3C[C@@H]([C@H](O)[C@H]3O)[C@@H]2C(=O)N1c1cccc(Cl)c1	38690055	JHVMYMCZPFIKFZ-FRTGSEIKSA-N	307.733	0.817	0	40	DCAB	
COC(=O)c1cc(C)ccc1OC(=O)CN(C)S(C)(=O)=O	78442918	YCNXQKQMZQQVBO-UHFFFAOYSA-N	315.347	0.578	0	40	DCAB	
CCOc1cccc(S(=O)(=O)N2CCO[C@@H](C(=O)O)C2)c1	566053235	HTTPNEFIHILALC-GFCCVEGCSA-N	315.347	0.559	0	40	DCAB	
CCS(=O)(=O)NCC1CCN(C(=O)C(F)(F)F)CC1	43961033	OZZZGYBGNOLNHJ-UHFFFAOYSA-N	302.318	0.727	0	40	DCAB	
COc1ccc(S(=O)(=O)NCCSc2ncn[nH]2)cc1	222989433	XALSQLWAYGDHHU-UHFFFAOYSA-N	314.392	0.884	0	40	DCAB	
CNS(=O)(=O)[C@@H]1CCN(C(=O)c2c(F)ccc(F)c2F)C1	195567231	ROPSYMDIOBGRFA-SSDOTTSWSA-N	322.308	0.868	0	40	DCAB	
COC(=O)[C@]1(C)N[C@H](c2cccs2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	222370324	LMECHQKVWXHYSA-NZHONMPCSA-N	308.359	0.555	0	40	DCAB	
CC(=O)NCC(=O)N1CC[C@@]2(CC(=O)N(c3ccsc3)C2)C1	96239266	FJHUXHOVQOHFPW-OAHLLOKOSA-N	321.402	0.840	0	40	DCAB	
O=C(c1ccccc1F)N1CC[C@](O)(CN2CCOCC2)C1	257201352	AHHQPGLZCAFEDH-INIZCTEOSA-N	308.353	0.735	0	40	DCAB	
CCCS(=O)(=O)N(C)C[C@]1(O)CCN(c2ccccn2)C1	257234115	GSEFAXBJURCCAT-CQSZACIVSA-N	313.423	0.694	0	40	DCAB	
O=C(c1cnn2cccnc12)N1C[C@@H](O)[C@H](N2CCCC2)C1	257243310	IGISCVYZUNFFIH-CHWSQXEVSA-N	301.350	0.010	0	40	DCAB	
COCC(=O)NCC[C@@]12CCCC[C@@H]1c1c(O)nc(O)nc1O2	257302651	SDSKQTHVDAEPGZ-PSLIRLAXSA-N	323.349	0.829	0	40	DCAB	
COc1nn(C)cc1C(=O)NC[C@@H](O)c1ccc(N(C)C)cc1	90611675	WINWGYFUUXVNQL-CQSZACIVSA-N	318.377	0.958	0	40	DCAB	
CN(C)C(=O)CO[C@H]1CSC2(C1)CN(C(=O)C1CCC1)C2	575405254	XUFUWEZWHMQFNY-GFCCVEGCSA-N	312.435	0.978	0	40	DCAB	
COC[C@@H]1Cc2c(ncn2C)CN1S(=O)(=O)c1cccnc1	585094870	RAFKSUQABQATGF-NSHDSACASA-N	322.390	0.577	0	40	DCAB	
CNc1ncccc1C(=O)N1CCC[C@@]1(COC)CC(N)=O	585277515	MQWLIAQKFZIMPP-HNNXBMFYSA-N	306.366	0.620	0	40	DCAB	
CN(C)C[C@@]1(O)CCN(C(=O)c2ccc(Cl)cc2)C[C@@H]1O	585290986	YTRUOWLVFASJRM-ZFWWWQNUSA-N	312.797	0.840	0	40	DCAB	
CN(CC(=O)NCC(F)(F)F)CC1CCN(CCO)CC1	69949007	ABHPXNZQJPPOTM-UHFFFAOYSA-N	311.348	0.301	0	40	DCAB	
C[C@H](CC(=O)NCC(C)(C)S(C)(=O)=O)[C@@H]1CCCNC1	96476275	ACPOMFUHWRKEMR-VXGBXAGGSA-N	304.456	0.952	0	40	DCAB	
O=S1(=O)CC[C@@H](N(CCO)C(=S)Nc2ccccc2)C1	5616848	KAXIVHWLEMCGHQ-GFCCVEGCSA-N	314.432	0.865	0	40	DCAB	
Cn1c(N2C[C@@H]3CN(S(C)(=O)=O)C[C@H]3C2)nc2ccccc21	1888863607	ZGEXVKCKCQXYPJ-VXGBXAGGSA-N	320.418	0.901	0	40	DCAB	
O=C([C@@H]1CN(Cc2cc(C3CC3)on2)CCO1)N1CCOCC1	1889111429	JJYJVNWVLHTSQB-HNNXBMFYSA-N	321.377	0.612	0	40	DCAB	
COCCC(=O)N[C@H]1CCc2onc(CN3CC[C@@H](O)C3)c2C1	2055729711	ATNTYCNYNPXBLL-NWDGAFQWSA-N	323.393	0.251	0	40	DCAB	
COCCCNC(=O)c1ncn2c1CC[C@H](C(=O)NC(C)C)C2	2055717937	JSVBQIVDBPDSAM-LBPRGKRZSA-N	322.409	0.736	0	40	DCAB	
CCn1nnc2c(=O)n(Cc3ccc(C(=O)OC)o3)cnc21	13531621	FXZRPGAKRGGNKN-UHFFFAOYSA-N	303.278	0.436	0	40	DCAB	
CCOC(=O)C1=NN[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12	100510413	QQXQXQPYWRSPSW-GHMZBOCLSA-N	301.302	0.375	0	40	DCAB	
CS(=O)(=O)c1ccc(C(=O)NCCNc2ncccn2)cc1	40493239	JRUDBZCLZBCMLK-UHFFFAOYSA-N	320.374	0.722	0	40	DCAB	
O=C(CN1CCC[C@@H](O)C1)N1CCN(Cc2ccsc2)CC1	51204657	LTILSCVNBUPWRO-OAHLLOKOSA-N	323.462	0.849	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)NCCc2cccnc2)n(C)c1	29652457	XTRBFPWISKTMDI-UHFFFAOYSA-N	322.390	0.301	0	40	DCAB	
O=C(Nc1cccnc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1	53247393	BMKLBURJCYWOSG-ZDUSSCGKSA-N	304.350	0.937	0	40	DCAB	
O=C(CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)N1CCOCC1	100568445	HZMIKCURQSACFK-IMIFBBOLSA-N	304.346	0.042	0	40	DCAB	
CCS(=O)(=O)N(C)c1cc(OC)c(OC)cc1C(N)=O	22252452	DKFRQMYSXRJKHM-UHFFFAOYSA-N	302.352	0.589	0	40	DCAB	
CCc1nc([C@@H]2CCCN(S(=O)(=O)[C@H]3CCOC3)C2)no1	106800462	KUHCNRVBHZPCTC-MNOVXSKESA-N	315.395	0.930	0	40	DCAB	
CC[C@H](C)[C@@H](NC(N)=O)C(=O)NCC(=O)OCc1ccccc1	25398485	AXRTXSLLBAMENN-SMDDNHRTSA-N	321.377	0.929	0	40	DCAB	
OCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@H](O)C=C[C@H]3[C@H]1C5	103837078	DQDFAEOEIHIMTM-JLMLFYDOSA-N	301.342	0.518	0	40	DCAB	
COCCN1CCO[C@H]2CCN(C(=O)c3cscn3)C[C@@H]21	108534086	URDUCWAENFELNS-STQMWFEESA-N	311.407	0.705	0	40	DCAB	
Cc1noc(CS(=O)(=O)CC(=O)N2CCC[C@H](C)C2)n1	44938334	MSRCZWFVHDOYED-VIFPVBQESA-N	301.368	0.551	0	40	DCAB	
COC(=O)c1cccn1C1CCN([C@@H](C)C(=O)NC(N)=O)CC1	58317050	HIPCEQDDNHYSMT-JTQLQIEISA-N	322.365	0.495	0	40	DCAB	
CC(=O)N[C@H]1CCCN([C@H](C)C(=O)Nc2c(C)nn(C)c2C)C1	58328758	LKTGNCZAZKXPQM-OCCSQVGLSA-N	321.425	0.964	0	40	DCAB	
COC(=O)[C@H](C)CN(CCC(=O)NC(N)=O)Cc1ccccc1	58393074	MFAUUIAXXWTURW-GFCCVEGCSA-N	321.377	0.883	0	40	DCAB	
Cc1cc(NC(=O)NCCCC(=O)N2CCN(C)CC2)no1	63974576	NMJRWEQLYOJWCI-UHFFFAOYSA-N	309.370	0.659	0	40	DCAB	
O=C1NCCN(Cc2ccoc2)[C@@H]1CC(=O)N1CCSCC1	64609930	YTDHATLHXQDCNE-CYBMUJFWSA-N	323.418	0.546	0	40	DCAB	
COC(=O)C(C)(C)NC(=O)Cn1cnc2ccc(F)cc2c1=O	23176829	HXRFPGZNINVHJV-UHFFFAOYSA-N	321.308	0.603	0	40	DCAB	
CC(C)N(C)C(=O)[C@@H]1CSCN1S(=O)(=O)N(C)C(C)C	69705842	FJWVZNHQUKYVOS-NSHDSACASA-N	323.484	0.813	0	40	DCAB	
CC[C@H](O)CN1CCN(S(=O)(=O)Cc2ccccc2)CC1	95381643	PKGLVORWVWFRAY-HNNXBMFYSA-N	312.435	0.905	0	40	DCAB	
COc1ccccc1N1CCN(C(=O)[C@@H]2CCNC(=O)C2)CC1	74665563	HZJXDCNRJGEXDC-CYBMUJFWSA-N	317.389	0.870	0	40	DCAB	
Cc1cccc([C@@H]2NC(=O)NC3=C2C(=O)N(CCCO)C3)c1	35590238	KEMNPGRIOAFXKL-AWEZNQCLSA-N	301.346	0.828	0	40	DCAB	
CN1CCN(C(=O)CCc2ccc(S(N)(=O)=O)cc2)CC1	408611449	XAGRVIOTSPMWKH-UHFFFAOYSA-N	311.407	0.041	0	40	DCAB	
COCC(=O)N1CCN2C(=O)N(Cc3ccc(F)cc3)C[C@H]2C1	77266224	LALSXKKZUIJRAE-CQSZACIVSA-N	321.352	0.921	0	40	DCAB	biogenic,in-vitro
Cc1cc(C(=O)N[C@H]2CCS(=O)(=O)C2)nc(N2CCCC2)n1	72241134	TUUKLSATMMKGOH-NSHDSACASA-N	324.406	0.302	0	40	DCAB	
Cc1ccc(O[C@H]2CCN(C(=O)Cn3ncccc3=O)C2)nn1	225427241	CQGMRFQANMFNPK-LBPRGKRZSA-N	315.333	0.022	0	40	DCAB	
COC(=O)[C@@H]1C[C@@H](O)CN1Cc1cccc(-n2cccn2)c1	93103016	DDGYNJBPQVVMSH-CABCVRRESA-N	301.346	0.981	0	40	DCAB	
CC(C)NC(=O)[C@@H](C)N1CCN(C[C@H](O)C(F)(F)F)CC1	97378013	MRJUCSDXMMEIJX-MNOVXSKESA-N	311.348	0.440	0	40	DCAB	
COCCNC(=O)[C@@H]1CC(=O)N(c2n[nH]c3ccccc23)C1	95473103	OMPBEIAQNOMURW-SNVBAGLBSA-N	302.334	0.678	0	40	DCAB	
COCC(=O)N1CCC2(CC[C@@H](C(=O)N3CCCC3)O2)CC1	96061265	AXJOVVVOGAMUQW-ZDUSSCGKSA-N	310.394	0.795	0	40	DCAB	
O=C(NCC(=O)N1CC(Nc2ncccn2)C1)c1ccccc1	253472686	OMHGXJIJSAQVMT-UHFFFAOYSA-N	311.345	0.529	0	40	DCAB	
CNCC(=O)N1CC[C@H](O)[C@@H](Oc2cccc(OC)c2)CC1	257206250	BCPBPOQUMVQANK-GJZGRUSLSA-N	308.378	0.645	0	40	DCAB	
NS(=O)(=O)C[C@@H]1CCCN(C(=O)CCCn2cccc2)C1	252494730	OCWZJFPAMGTJPI-CYBMUJFWSA-N	313.423	0.795	0	40	DCAB	
Cc1ccnc([C@H]2CCN(C(=O)c3cnc(O)nc3O)C2)n1	257247077	IXHRVDSGGLBACU-VIFPVBQESA-N	301.306	0.616	0	40	DCAB	
CC(=O)N1CCC(Cc2cncc(N3CC[C@@H](O)C3)n2)CC1	257328344	XFFBXIBYSGJOHW-OAHLLOKOSA-N	304.394	0.849	0	40	DCAB	
O=C(N[C@@H]1CN(CCc2ccccc2)C[C@H]1O)c1c[nH]cn1	257264474	LUNNHBQCNQJFKX-HUUCEWRRSA-N	300.362	0.427	0	40	DCAB	
Cc1cc(N(C)C)nc(C2CN(CC3(O)CCOCC3)C2)n1	257253768	KAFWDOSAUHWHNP-UHFFFAOYSA-N	306.410	0.792	0	40	DCAB	
Cc1noc(C)c1CC(=O)N1CCN([C@@H]2CCC[C@H]2O)CC1	78789297	CVMJQAXWMGMIIQ-HUUCEWRRSA-N	307.394	0.892	0	40	DCAB	
OC1(Cn2nnc(-c3ccc4c(c3)OCO4)n2)CCNCC1	12337325	UPPUXOVMIIFQBZ-UHFFFAOYSA-N	303.322	0.183	0	40	DCAB	
NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccsc2C(=O)O)C1	36904909	FVEQJAZFSKYTOK-ZETCQYMHSA-N	318.376	0.332	0	40	DCAB	
O=C(N1CCC1)C1(n2cccn2)CCN(Cc2cn[nH]c2)CC1	2055772819	IVOUSZKYVZOHQY-UHFFFAOYSA-N	314.393	0.830	0	40	DCAB	
NC(=O)CN1CCC(NC(=O)c2ccc3c(c2)CCO3)CC1	40498468	AZOMBWLSEBYYBZ-UHFFFAOYSA-N	303.362	0.301	0	40	DCAB	
COc1cccc(OC)c1C(=O)NC(=S)Nc1nnn(C)n1	532792	TYDIOMXAWSDPBM-UHFFFAOYSA-N	322.350	0.354	0	40	DCAB	
CCn1nnc(NC(=S)NC(=O)c2cccc(OC)c2)n1	558334	GJYRQGYWTXTKRK-UHFFFAOYSA-N	306.351	0.828	0	40	DCAB	
COCCNC(=O)CN(CCc1ccccc1)S(C)(=O)=O	6579946	XISWIXMYIYYABL-UHFFFAOYSA-N	314.407	0.253	0	40	DCAB	
CS(=O)(=O)NC(=O)COc1ccc(N2CCCC2=O)cc1	42279343	YKEDHNSVHCQZAG-UHFFFAOYSA-N	312.347	0.268	0	40	DCAB	
CCOC(=O)/C=C1\SCC(=O)N1CC(=O)N(CC)CC	12504648	VUAGFVHSYZYJHV-GHXNOFRVSA-N	300.380	0.835	0	40	DCAB	
CCCn1nccc1C(=O)NCc1ccc(S(N)(=O)=O)cc1	28222516	HTFUBFRWTZIERX-UHFFFAOYSA-N	322.390	0.871	0	40	DCAB	
C[C@@H](CNC(=O)N=c1[nH]c2ccccc2[nH]1)N1CCOCC1	48289183	DHKCVCXDRQOABC-NSHDSACASA-N	303.366	0.827	0	40	DCAB	
COc1ncccc1CNC(=O)NC[C@H](O)CN1CCCCC1	44954768	KEPYILNAHUYZIP-AWEZNQCLSA-N	322.409	0.736	0	40	DCAB	
COc1cc(C(=O)N[C@@H](C)[C@@H]2CCCO2)ccc1OCC(N)=O	27872965	ILYPSAZMLPLLKQ-JQWIXIFHSA-N	322.361	0.857	0	40	DCAB	
NS(=O)(=O)c1cccc(S(=O)(=O)N[C@H]2CC=CCC2)c1	76308046	QYCKBCHCAZALMU-JTQLQIEISA-N	316.404	0.721	0	40	DCAB	
CC[C@@H]1CN(CC(=O)NCC(F)(F)F)CCN1CCOC	69840607	BBCAEISVRNIBFA-LLVKDONJSA-N	311.348	0.708	0	40	DCAB	
CC(=O)N1CCN(C(=O)CSc2nnc(C)n2C2CC2)CC1	6852343	OGQZDKAOQGZCFG-UHFFFAOYSA-N	323.422	0.704	0	40	DCAB	
Cn1ccnc1CN1CCN(CC(=O)NCC(F)(F)F)CC1	69454161	OLLSSFVCCZAKMH-UHFFFAOYSA-N	319.331	0.216	0	40	DCAB	
CC[C@@H](O)CN1CCN(C(=O)[C@H]2CCCN(C(C)=O)C2)CC1	71881760	LTKHMOKFSAXSAG-LSDHHAIUSA-N	311.426	0.160	0	40	DCAB	
COCCN1CC[C@@H](CNC(=O)c2ccc(N(C)C)nc2)C1	71841836	MBHRDFKLRPNZCA-ZDUSSCGKSA-N	306.410	0.846	0	40	DCAB	
O=S(=O)(NC[C@H]1CN2CCC[C@@H]2CO1)c1cccs1	84442250	XKFSGPAPYXTYEO-MNOVXSKESA-N	302.421	0.890	0	40	DCAB	
Cc1n[nH]c([C@H]2CN(C(=O)COCC(F)(F)F)CCO2)n1	78888631	CHYIZXMHXJJCSI-MRVPVSSYSA-N	308.260	0.592	0	40	DCAB	
O=C1NCCCC[C@H]1NS(=O)(=O)c1ccc2c(c1)CCCO2	95458810	BOTHGBFXJIAQDN-CYBMUJFWSA-N	324.402	0.959	0	40	DCAB	
O=S(=O)(c1cccc2nonc12)N1CCN(CC2CC2)CC1	89800250	OLDQGYPFZBQKTN-UHFFFAOYSA-N	322.390	0.939	0	40	DCAB	
NS(=O)(=O)CC1CCN(C[C@H](O)c2ccccc2F)CC1	89991718	CNCWRNQNJBMIPR-AWEZNQCLSA-N	316.398	0.860	0	40	DCAB	
C[C@H]1CN(C(=O)NCc2nnnn2CC2CC2)C[C@@H](C2CC2)O1	525922609	BIAPMARWFSZWQG-GWCFXTLKSA-N	320.397	0.792	0	40	DCAB	
CNC(=O)[C@]1(C)CN(S(=O)(=O)c2ccc(C)cc2)CCO1	72379499	DIPUALLPJHBHMD-AWEZNQCLSA-N	312.391	0.521	0	40	DCAB	
CN(CCOC(=O)[C@@H]1CCS(=O)(=O)C1)C(=O)OC(C)(C)C	78715068	MSPSGQHAPQRXMJ-SNVBAGLBSA-N	321.395	0.831	0	40	DCAB	
CCCNc1ccc(S(=O)(=O)NCCO)cc1C(=O)O	217588382	HOZAPWGFTRGBFD-UHFFFAOYSA-N	302.352	0.477	0	40	DCAB	
COCCNc1nccnc1[C@H]1CCCN1S(C)(=O)=O	72386663	FEBWRDVZQZMFQZ-SNVBAGLBSA-N	300.384	0.631	0	40	DCAB	
CNC(=O)c1ccn([C@H]2CCCN(Cc3cn(C)nn3)C2)n1	328941659	IEPQUYCSWMBRFS-LBPRGKRZSA-N	303.370	0.208	0	40	DCAB	
Cn1cc(CCN2C[C@H](F)C[C@H]2C(=O)N2CCOCC2)cn1	571186261	WXTADBJICKGNCT-KGLIPLIRSA-N	310.373	0.234	0	40	DCAB	
Cn1ccc(S(=O)(=O)NC2(C(F)(F)F)CCOCC2)n1	329448538	DCMPHZMVZQWFJZ-UHFFFAOYSA-N	313.301	0.810	0	40	DCAB	
Cn1cccc1[C@H](O)CNC(=O)C(=O)NCc1ccc(F)cc1	75155146	BXIOXXLHLPRKDA-CQSZACIVSA-N	319.336	0.630	0	40	DCAB	
CCN(CC)C(=O)[C@@H]1CCCN(Cn2nc(O)ccc2=O)C1	226758804	JDCMCZPLYJGDKS-GFCCVEGCSA-N	308.382	0.487	0	40	DCAB	
CN1CCC(N2C[C@@H]3Oc4ncccc4C(=O)N(C)[C@@H]3C2)CC1	514288904	DAEQBOMPWRSEST-CABCVRRESA-N	316.405	0.693	0	40	DCAB	biogenic,in-vitro
Cc1noc(C)c1CCC(=O)N1CCN(C(C)C)[C@@H](C(N)=O)C1	257335011	YIHQWKFSMZPHKF-CQSZACIVSA-N	322.409	0.631	0	40	DCAB	
CNC(=O)[C@]1(C)CN(C(=O)CCOc2ccccc2)CCO1	257286038	PJYQAENGIBYIMT-INIZCTEOSA-N	306.362	0.819	0	40	DCAB	
Cc1nc(CC(=O)N2CCN(C(C)C)[C@H](C(N)=O)C2)cs1	257333363	YBGMBGFSIKAAST-LBPRGKRZSA-N	310.423	0.401	0	40	DCAB	
CNC(=O)CC[C@@]1(O)CCCN(C(=O)c2ccc(C)nc2)C1	585276279	FPYRGHSTOJSOAV-INIZCTEOSA-N	305.378	0.883	0	40	DCAB	
O=S(=O)(C1CC1)N1CC2(C[C@@H](CO)CN2CC2CC2)C1	585093874	LVUUYFKCDCCXKP-GFCCVEGCSA-N	300.424	0.257	0	40	DCAB	
O=C(c1cnc[nH]1)N1CCO[C@](CO)(Cc2ccccc2F)C1	585275854	KHNLCUGHFCMZRS-MRXNPFEDSA-N	319.336	0.995	0	40	DCAB	
Cc1nnsc1C(=O)NCC1(OCCO)CCSCC1	828765486	VWLCDRWNPPRPIY-UHFFFAOYSA-N	317.436	0.851	0	40	DCAB	
CC(=O)N1CC[C@H]2[C@H]1CCCCCN2C(=O)CCn1cnnn1	19712349	YAKKBLMYSJMLOA-KGLIPLIRSA-N	320.397	0.455	0	40	DCAB	
COc1cc(/C=C2/C(=O)NC(=N)N2C)ccc1OCC(=O)O	4487885	GYQUFWUACKQXSM-UITAMQMPSA-N	305.290	0.496	0	40	DCAB	
O=C(O)[C@@H]1CN(C(=O)C2CC2)C[C@H]1S(=O)(=O)c1ccccc1	19373704	BBGAUBMTROXGLC-CHWSQXEVSA-N	323.370	0.782	0	40	DCAB	
CO[C@H]1COC2(CCN(C(=O)Cn3ccccc3=O)CC2)C1	1614937083	GCTJMVOJPCLDES-CYBMUJFWSA-N	306.362	0.645	0	40	DCAB	
O=C(N1CC[C@H]2[C@H]1CCN2S(=O)(=O)C1CC1)C1(F)CC1	1565544524	JRXAXFCTAVTBSQ-MNOVXSKESA-N	302.371	0.656	0	40	DCAB	
CCOCC(=O)NCCNC(=O)c1ccc(NC(C)=O)cc1	11739597	QZFKWNJGGYWQHP-UHFFFAOYSA-N	307.350	0.528	0	40	DCAB	
O=C1COC(=O)N1C1CN(S(=O)(=O)/C=C/c2ccccc2)C1	225696266	VKAIIFRSJUBFFD-VOTSOKGWSA-N	322.342	0.650	0	40	DCAB	
Cn1nccc1-c1ccc(CNC(=O)c2ccc(=O)n(C)n2)cn1	575621799	UTWDOIHZYFHXQA-UHFFFAOYSA-N	324.344	0.506	0	40	DCAB	
CNC(=O)NC(=O)CN1Cc2c(OC)ccc(OC)c2[C@@H](O)C1	30588541	DQAUZNKTSNCQFQ-JTQLQIEISA-N	323.349	0.008	0	40	DCAB	
COCCN1C[C@H](C(=O)NCc2cccnc2N(C)C)CC1=O	40534596	DOOXCHBEKOQIKN-CYBMUJFWSA-N	320.393	0.259	0	40	DCAB	
CC(=O)Nc1ccc(NC(C)=C2C(=O)NC(=O)NC2=O)cc1	101074601	ODXRJVRJADITGB-UHFFFAOYSA-N	302.290	0.697	0	40	DCAB	
COC[C@H](O)CN(CCO)C[C@@H](O)Cn1ccc2ccccc21	21364644	QHFPUUSVICKZOS-HZPDHXFCSA-N	322.405	0.304	0	40	DCAB	
CS(=O)(=O)N1CCN(Cc2cnn(-c3ccccc3)c2)CC1	21324958	ZDMSPHHFELOGIT-UHFFFAOYSA-N	320.418	0.950	0	40	DCAB	
CNC(=O)CN1CCN(C(=O)c2cc3cc(C)ccc3[nH]2)CC1	32913588	SDALQJNCRGVWSS-UHFFFAOYSA-N	314.389	0.980	0	40	DCAB	
COC(=O)c1cc(NC(=O)[C@H](C)S(C)(=O)=O)ccc1F	32926202	OGOCNLPPZUZDAL-ZETCQYMHSA-N	303.311	0.984	0	40	DCAB	
C[C@@H](NC(=O)N1CCN(c2cnccn2)CC1)[C@H]1CCCO1	26397989	AAGAWQJZNCNENB-CHWSQXEVSA-N	305.382	0.876	0	40	DCAB	
COc1ccc([C@H](O)CNC(=O)c2ccn(C)c(=O)c2)cc1	44918883	ZAQVSVIYKOPTPJ-CQSZACIVSA-N	302.330	0.857	0	40	DCAB	
CN1[C@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21	101147375	STECJAGHUSJQJN-VJQRDGCPSA-N	303.358	0.918	0	40	DCAB	investigational
Cc1noc(C)c1CNC(=O)CN(C)c1ncnc2[nH]cnc12	58392502	BASAOLWKNWVXRA-UHFFFAOYSA-N	315.337	0.710	0	40	DCAB	
Cc1nc(CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)no1	69697081	DXSFWXSQQZNENX-UHFFFAOYSA-N	300.274	0.869	0	40	DCAB	
C[C@@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N(C)Cc1ccco1	36386134	WNUVHCAPHDSJSJ-RYUDHWBXSA-N	314.407	0.745	0	40	DCAB	
CN(C)c1ncccc1CNC(=O)N[C@@H]1CCCCNC1=O	45668008	XOJBFQBUHRODKR-GFCCVEGCSA-N	305.382	0.616	0	40	DCAB	
O=C(Cn1nnc(-c2ccccc2)n1)N[C@@H]1CCCCNC1=O	45912197	MVJJTHSTLUFLKX-GFCCVEGCSA-N	314.349	0.125	0	40	DCAB	
C[C@@H]1CN(C(=O)CN2CCC[C@H](Cn3cncn3)C2)C[C@@H](C)O1	69815084	LNZZAZUYWLYDNH-KFWWJZLASA-N	321.425	0.626	0	40	DCAB	
Cc1ccn2ncc(C(=O)N3CCN(CC(C)(C)O)CC3)c2n1	69876249	FTZOWCRFQKHZJK-UHFFFAOYSA-N	317.393	0.566	0	40	DCAB	
N=C(N)NC1=NC(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S1	13637691	ZSOQCVIVXBFXKH-QMMMGPOBSA-N	309.326	0.635	0	40	DCAB	
COCCCNS(=O)(=O)c1ccc2c(c1)NC(=O)CO2	4597918	XZZCSSJZKNNRCW-UHFFFAOYSA-N	300.336	0.332	0	40	DCAB	
CCOC(=O)N[C@H]1CCCN(CCCC(=O)NC(=O)NC)C1	68960390	PDIKVDXFVVJMLM-NSHDSACASA-N	314.386	0.433	0	40	DCAB	
COCc1nc(C(=O)N2CCC3(CC2)NC(=O)NC3=O)cs1	71830981	MVHMSXKFCFOYGW-UHFFFAOYSA-N	324.362	0.104	0	40	DCAB	
CC1(C)NC(=O)N(CC(=O)N2CCC[C@H]2Cn2cccn2)C1=O	71866193	XNMDYZVWIBFIJD-NSHDSACASA-N	319.365	0.205	0	40	DCAB	
COc1cccc(CC(=O)N2CCN([C@H]3CCOC3=O)CC2)c1	71832823	AMYMJIOAQVCFMH-HNNXBMFYSA-N	318.373	0.697	0	40	DCAB	
CC(C)(C)OC(=O)N1CCN(c2ncccn2)[C@@H](C(=O)O)C1	72202868	WOROVQVSCFKCJK-SNVBAGLBSA-N	308.338	0.987	0	40	DCAB	
Cc1noc([C@H]2COCCN2CC(=O)NCc2ccco2)n1	97109118	MYIZNLMGWJEANC-GFCCVEGCSA-N	306.322	0.661	0	40	DCAB	
O=C(O)[C@@H]1COCCN1C(=O)c1ccc(Br)cn1	88374479	PLXSKTHRVMYACY-VIFPVBQESA-N	315.123	0.770	0	40	DCAB	
CC(C)[C@H](CNC(=O)N[C@@H](C)Cn1cccn1)N1CCOCC1	89791345	POBVHRFGPVJFOH-GJZGRUSLSA-N	323.441	0.928	0	40	DCAB	
O=C(NCc1nnc2n1CCC2)N1CCC[C@H](N2CCCC2)C1	89819060	GBYGTHRXHTTYJD-ZDUSSCGKSA-N	318.425	0.994	0	40	DCAB	
CN1C[C@@H](NS(C)(=O)=O)C[C@H]1c1nc(-c2ccncc2)no1	30879523	CTXZNMBPALNCCQ-QWRGUYRKSA-N	323.378	0.426	0	40	DCAB	biogenic,in-vitro
NC(=O)CN1CCN(C[C@H]2CCC3(CCCCC3)O2)CC1=O	516411883	AGKQJGGRTGNDLZ-CYBMUJFWSA-N	309.410	0.498	0	40	DCAB	
Cc1cc(N2CCO[C@@](C)(C(=O)N3CCOCC3)C2)ncn1	72379631	AGQCNYWXZQMZQD-OAHLLOKOSA-N	306.366	0.239	0	40	DCAB	
COCCNC(=O)c1c[nH]c2c(OC)cc(OC)cc2c1=O	35289161	BALFQGOUVNDYLT-UHFFFAOYSA-N	306.318	0.922	0	40	DCAB	
CCS(=O)(=O)N1CCO[C@]2(COCCN(C(C)C)C2)C1	96049762	PAEMGJCLMSUIAA-ZDUSSCGKSA-N	306.428	0.148	0	40	DCAB	
Cc1cc(C)cc(-n2ncc(C(=O)NCCCC(N)=O)n2)c1	97237632	YHHPXMKXSXCVHM-UHFFFAOYSA-N	301.350	0.879	0	40	DCAB	
COCCN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)c1ccncc1F	96205791	BUHHXIYMVSIALE-STQMWFEESA-N	307.325	0.683	0	40	DCAB	
COCCO[C@@H]1CCN([C@@H]2CCOC2)[C@H]1Cc1cnn(C)c1	96200236	SHHRFJPECMNSBP-OWCLPIDISA-N	309.410	0.857	0	40	DCAB	
COCC(=O)N1CCC[C@@]2(C[C@@H](Nc3ccc(C)nn3)CO2)C1	96048482	PFUCIASRUFQWFJ-CZUORRHYSA-N	320.393	0.993	0	40	DCAB	
CS(=O)(=O)N1CCC[C@]2(C[C@H](Nc3ncccn3)CO2)C1	96048412	ZSFCLPJQJQLJMZ-AAEUAGOBSA-N	312.395	0.472	0	40	DCAB	
CCCS(=O)(=O)N1CC[C@@H](c2[nH]ncc2S(C)(=O)=O)C1	257282322	OTHLRSDJVVLBHC-SECBINFHSA-N	321.424	0.342	0	40	DCAB	
CSc1nc(=O)n(C[C@@H]2C[C@H]3C[C@H]2[C@H]2CCC[C@H]23)c(=O)n1N	255189041	NIEZJILDPPOVKO-UHFZAUJKSA-N	322.434	0.913	0	40	DCAB	
CC(=O)N1CCN(C(=O)CCc2ccccc2)C[C@@H]1C(N)=O	257314157	UVOMANYHDZAQKK-CQSZACIVSA-N	303.362	0.164	0	40	DCAB	
CCCNC[C@@]1(O)CCN(C(=O)CCc2ccccc2)C[C@@H]1O	585289364	FIFRXSSIXVFDOI-WMZOPIPTSA-N	320.433	0.943	0	40	DCAB	
c1cc2n(n1)CC[C@H](CN1CCOCC1)N(Cc1cn[nH]c1)C2	585098522	ZCLCVAZBKAEIHL-OAHLLOKOSA-N	316.409	0.713	0	40	DCAB	
CC(C)C(=O)N[C@H]1CCN(C(=O)/C=C/c2cnc[nH]2)CC[C@@H]1O	585290846	HVUSJOITZRQJBO-NVFZZLLCSA-N	320.393	0.547	0	40	DCAB	
CCCn1c(=O)n(C[C@@H](O)CN2CCOCC2)c2ccccc21	44345891	YTYLUEBXCWAVRG-AWEZNQCLSA-N	319.405	0.906	0	40	DCAB	
CN(C)S(=O)(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	19203400	CSUFHGPICLEJKB-LBPRGKRZSA-N	311.363	0.560	0	40	DCAB	
CCc1ncnc(N2CCO[C@@H](C(=O)N3CCOCC3)C2)c1F	1889108496	VPEIBCHSFJRPPC-GFCCVEGCSA-N	324.356	0.242	0	40	DCAB	
COCC(=O)N1C[C@@H](C(=O)NCc2ccco2)C[C@H]2OCC[C@H]21	96057728	AMKKSVVQWPCCRE-IACUBPJLSA-N	322.361	0.548	0	40	DCAB	
CCN1CCO[C@H]2CN(C(=O)c3cccc(=O)n3C)CC[C@H]2C1	1565550523	DJLZFJNHOFQXOT-ZFWWWQNUSA-N	319.405	0.568	0	40	DCAB	
CNC(=O)Cn1cnc2c(nnn2-c2cc(C)cc(C)c2)c1=O	5057218	RPPLKWKXSQADKC-UHFFFAOYSA-N	312.333	0.340	0	40	DCAB	
O=C(Cc1cccs1)N1CCN(S(=O)(=O)C2CC2)CC1	42384010	IGVXGGRMEOMKFA-UHFFFAOYSA-N	314.432	0.927	0	40	DCAB	
CN(CC1(O)CCCC1)C1CN(c2ccc3nncn3n2)C1	585592926	YONZNRZPCPPPQX-UHFFFAOYSA-N	302.382	0.550	0	40	DCAB	
Cc1cc(C)cc(NC(=O)C[C@@H](NCCOCCO)C(=O)O)c1	4939653	LGRPBDNARQNGFK-CQSZACIVSA-N	324.377	0.684	0	40	DCAB	
CCOC(=O)c1c[nH]n(Cc2nc(-c3ccccn3)no2)c1=N	104059080	XJHOJDRIVFFIJG-UHFFFAOYSA-N	314.305	0.966	0	40	DCAB	
COC(=O)C1=NN[C@@H]2C(=O)N(c3ccc(C)cc3C)C(=O)[C@H]12	100056117	CGPGAUDCVLLLEW-QWRGUYRKSA-N	301.302	0.294	0	40	DCAB	
CN1C(=O)[C@@H](NC(=O)C(=O)NN2CCCCC2)c2ccccc21	101452866	GMNLVWICKCUWGK-ZDUSSCGKSA-N	316.361	0.337	0	40	DCAB	
COc1cccc(C(=O)NN2C(=O)[C@H]3[C@@H]4C=C[C@H](O4)[C@@H]3C2=O)c1	101698179	IGKRMRJBZRFISX-CYDGBPFRSA-N	314.297	0.278	0	40	DCAB	
Cn1nnnc1SCC(=O)NC(=O)NCc1ccccc1	2629135	IQGORLYNFIRNBY-UHFFFAOYSA-N	306.351	0.328	0	40	DCAB	
O=C(C[C@@H]1SC[C@H](C(=O)O)NC1=O)NCc1ccccc1	818406	VLPIZFYSXRGAQN-MNOVXSKESA-N	308.359	0.378	0	40	DCAB	
O=C1CCC(=O)N1n1c(Cc2ccc(Cl)cc2)n[nH]c1=O	1650278	YNWQMRNNNYBZPH-UHFFFAOYSA-N	306.709	0.601	0	40	DCAB	
Cc1cc(=O)n2nc(NCCNc3cnccn3)sc2n1	32827756	RPNYGEQKMRAAKW-UHFFFAOYSA-N	303.351	0.773	0	40	DCAB	
Cc1cccc2nc(C(=O)OCC(=O)N3CCNC3=O)cn12	22616244	DOHPUNHMDLWDQT-UHFFFAOYSA-N	302.290	0.351	0	40	DCAB	
O=C(Cc1noc2ccccc12)NC[C@H]1CCS(=O)(=O)C1	42383728	KWHAIMCEJHPTGV-SNVBAGLBSA-N	308.359	0.921	0	40	DCAB	
Cc1noc(C)c1CN(C)C(=O)N[C@@H]1CCS(=O)(=O)C1	42870741	IOJFBTZOSCETCX-SNVBAGLBSA-N	301.368	0.620	0	40	DCAB	
C[C@H](O)CN1CCN(C(=O)c2cc3ccccc3c(=O)[nH]2)CC1	71871094	PSBZORRLAVSIBA-LBPRGKRZSA-N	315.373	0.667	0	40	DCAB	
COCCN1CCCC2(CCN(C(=O)[C@@H]3CCOC3)CC2)C1=O	108536405	DSWIJFAKCGVRCQ-CQSZACIVSA-N	324.421	0.901	0	40	DCAB	
COc1ccc(OC)c([C@H](C)NC(=O)CN2CCNC(=O)C2)c1	57435058	OITCYYPFTRKYMH-NSHDSACASA-N	321.377	0.313	0	40	DCAB	
COc1ccc(COCC(=O)N2CCC(C(N)=O)CC2)cc1	44816842	SFVRROGQFHZPTR-UHFFFAOYSA-N	306.362	0.936	0	40	DCAB	
CS(=O)(=O)NCCCNC(=O)c1cc2cc(F)ccc2[nH]1	44908473	GFOYOJWYLDAVQS-UHFFFAOYSA-N	313.354	0.976	0	40	DCAB	
CCOC(=O)C1=C(COC(=O)c2ccccn2)NC(=O)NC1	12846873	KOMVGTMJHPKSDN-UHFFFAOYSA-N	305.290	0.368	0	40	DCAB	
COCCS(=O)(=O)c1ccc(C(=O)Nc2nc[nH]n2)cc1	69442899	UQUXUFIXDOFINR-UHFFFAOYSA-N	310.335	0.477	0	40	DCAB	
O=C(CN1CCN(C[C@H](O)c2ccccc2)CC1)N1CCC1	69666968	PUKCSNGTVKKNMA-INIZCTEOSA-N	303.406	0.570	0	40	DCAB	
CCCCn1nnnc1CN1CCC[C@H](N2CCNC2=O)C1	71830570	UAHIQWHFCCVESY-LBPRGKRZSA-N	307.402	0.463	0	40	DCAB	
CNS(=O)(=O)Cc1ccccc1CNCc1cnn(C)c1	97197969	BRCJSEQKYARZCL-UHFFFAOYSA-N	308.407	0.759	0	40	DCAB	
CCN(CC)C[C@H]1CN(S(=O)(=O)N(C)C)Cc2cncn21	306141162	VMVYLXTVFQJPQX-ZDUSSCGKSA-N	315.443	0.388	0	40	DCAB	
CCCN1CCN(C(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)CC1	28223336	SNHCKLRHBPMJOH-CYBMUJFWSA-N	317.455	0.212	0	40	DCAB	
O=C(NCCCO)C1CCN(C(=O)Cc2ccccc2)CC1	409016155	DJGTXSXXLRAMBQ-UHFFFAOYSA-N	304.390	0.966	0	40	DCAB	
CNc1ccc(C(=O)O)cc1S(=O)(=O)NC[C@@H]1CCCO1	217702271	SVVRRMGWSMZTJK-JTQLQIEISA-N	314.363	0.884	0	40	DCAB	
CCOC(=O)CCC(=O)N1CCN(CCn2ccnc2)CC1	75158001	JKHUBYIESOHWNF-UHFFFAOYSA-N	308.382	0.371	0	40	DCAB	
CC(C)C(=O)N1CCN(c2cc(N3CCOCC3)cnn2)CC1	224316698	ZLDMTKJNJBOMEZ-UHFFFAOYSA-N	319.409	0.618	0	40	DCAB	
CCN1CCC[C@H]1CNC(=O)C1(n2cnnn2)CCCCC1	95476415	RGEWARDOQTUXRK-ZDUSSCGKSA-N	306.414	0.933	0	40	DCAB	
CN1CCN(C(=O)COCc2nc(-c3cccnc3)no2)CC1	96182092	WMRFUZQSGVCOPC-UHFFFAOYSA-N	317.349	0.422	0	40	DCAB	
O=C(c1ccno1)N1CC2(CC[C@H](C(=O)N3CCCC3)O2)C1	96239496	LQXSMYCKKNLWED-LLVKDONJSA-N	305.334	0.671	0	40	DCAB	
CN1[C@H]2CCN(C(=O)[C@@H]3CCOC3)C[C@H]2C[C@@H]1Cn1cccn1	96185680	GMXXYJNEEXQEOB-FPCVCCKLSA-N	318.421	0.841	0	40	DCAB	
Cn1cc(CN2CC[C@@H]3O[C@H](C(=O)NCC4CC4)C[C@@H]32)cn1	96186552	XHHVAZMHXITHCQ-KKUMJFAQSA-N	304.394	0.678	0	40	DCAB	
CS(=O)(=O)NCC[C@@H]1CN(Cc2ccoc2)Cc2cncn21	247542240	SMZZGRMKHCIBJQ-CYBMUJFWSA-N	324.406	0.972	0	40	DCAB	
COC[C@]1(CN)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(C)(=O)=O	242495197	FZKSKURBGOAIMN-BFHYXJOUSA-N	313.375	0.517	0	40	DCAB	
Cc1cc(C(=O)N[C@@H]2CC[C@@H](O)[C@@H]2O)nn1-c1ccccc1	257333690	YCQKPQSRGJLCCT-BPLDGKMQSA-N	301.346	0.795	0	40	DCAB	
CN(CC(=O)N1CCO[C@@H](c2nccnc2N)C1)C1CCCC1	257265701	LZXURFSWFNFNTJ-CYBMUJFWSA-N	319.409	0.833	0	40	DCAB	
CNC(=O)[C@H]1CN(C)CCN(C(=O)c2ccc3c(c2)CCC3)C1	257344840	ZYVFADQNLDNSJS-INIZCTEOSA-N	315.417	0.925	0	40	DCAB	
C[C@@H](CNC(=O)Cn1nc2ccccn2c1=O)N1CCCC1	42508195	IIBVJZCMEBVVQU-LBPRGKRZSA-N	303.366	0.097	0	40	DCAB	
CC(=O)NCc1cnc([C@@H]2CCN(C(=O)Cn3ccnc3)C2)[nH]1	257234538	GUADUEDJKCAERB-GFCCVEGCSA-N	316.365	0.258	0	40	DCAB	
O=S1(=O)CC[C@H](N(Cc2cccc(F)c2)C[C@@H](O)CO)C1	575421070	MWOFRYNDGRNGOG-UONOGXRCSA-N	317.382	0.168	0	40	DCAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)c1ccc(C)nc1O	585288201	QXSKYLQSKAVBHS-UPJWGTAASA-N	310.350	0.596	0	40	DCAB	
O=C(CCn1ccccc1=O)N1CC[C@@]2(CCCO2)C(=O)C1	585289728	WHOABTACXJPDCS-INIZCTEOSA-N	304.346	0.589	0	40	DCAB	
CC(=O)NCCNC(=O)[C@@H]1CCCN(C(=O)c2ccoc2)C1	37170405	METIVGZGXUMKTI-GFCCVEGCSA-N	307.350	0.384	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)c2ccc(O)c(C(=O)O)c2)C[C@H](C)O1	13196600	XYIFMABRTZDEHM-IUCAKERBSA-N	315.347	0.888	0	40	DCAB	
CC(=O)NCC(=O)N1CCC(Oc2cc(C)oc(=O)c2)CC1	206974487	TYBNCEQSPYFGRF-UHFFFAOYSA-N	308.334	0.454	0	40	DCAB	
COc1ccc(NC(=O)C[C@@H](C(=O)O)N2CCN(C)CC2)cc1	22466386	QSFZBPFTSIHQAT-AWEZNQCLSA-N	321.377	0.724	0	40	DCAB	
O=C(NC1CC1)[C@H]1CN(Cc2nnc(C(F)(F)F)o2)CCO1	1889077181	BSHOUTZDBGSAHM-MRVPVSSYSA-N	320.271	0.568	0	40	DCAB	
Cc1cc(C)nc(N2CCO[C@H](C(=O)N3CCOCC3)C2)n1	1889101246	ZOJRGSCNUXBQTC-ZDUSSCGKSA-N	306.366	0.157	0	40	DCAB	
O=C1CN(C2CN(c3cnc4cc(Cl)ccc4n3)C2)CCN1	1165114556	ASMSJGBOTFIKHF-UHFFFAOYSA-N	317.780	0.904	0	40	DCAB	
COCC(=O)N1CC[C@]2(COCC(=O)N(c3ccccc3)C2)C1	2037978300	OEFPWKSJSNLLMB-KRWDZBQOSA-N	318.373	0.915	0	40	DCAB	
Cc1ccc(C(=O)N2CC[C@H]3COCC(=O)N(C)[C@H]3C2)nc1	2037984438	BJCKXKWBEOZFMM-JSGCOSHPSA-N	303.362	0.709	0	40	DCAB	
CN(C)CCNC(=O)C(=O)Nc1cccc(N2CCCC2=O)c1	10220956	ZHABESMVFSNCRV-UHFFFAOYSA-N	318.377	0.430	0	40	DCAB	
O=C(O)c1cn[nH]c1S(=O)(=O)NCCc1cccs1	37731670	GLPDHOHCJBRUGS-UHFFFAOYSA-N	301.349	0.690	0	40	DCAB	
O=C(CNC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1)NC1CC1	32103318	HVDAZAHRMZVUEK-SNVBAGLBSA-N	319.336	0.573	0	40	DCAB	
Cc1ccc(S(=O)(=O)N[C@@H](CCC(N)=O)C(=O)O)cc1C	2634446	NMXOUNKQTBTTJA-NSHDSACASA-N	314.363	0.300	0	40	DCAB	
CCOc1cccc2c1OCC(C(=O)N1CCNC(=O)C1)=C2	46738849	ISTXAPPQBYZCRM-UHFFFAOYSA-N	302.330	0.820	0	40	DCAB	
CS(=O)(=O)c1ccccc1NC(=O)CN1CSCC1=O	58615070	FPBVZORTOJGZFI-UHFFFAOYSA-N	314.388	0.562	0	40	DCAB	
CS(=O)(=O)NCCNC(=O)C1=NO[C@H](c2ccccc2)C1	54655310	VTRZJEBQMWHVSK-LBPRGKRZSA-N	311.363	0.169	0	40	DCAB	
O=C1[C@@H]2CCCN2C(=O)N1C[C@@H](O)COc1ccc(F)cc1	24719705	JHQVMKVLWMOOQV-YPMHNXCESA-N	308.309	0.992	0	40	DCAB	
C[C@H]1CN(C(=O)COc2ccc(-n3cnnn3)cc2)C[C@@H](C)O1	22740484	JQSVBIYZXYVCPH-TXEJJXNPSA-N	317.349	0.677	0	40	DCAB	
c1ccc(-n2nnnc2CCCN[C@H]2CCc3ncnn3C2)cc1	69951551	MDBUMTGJOPSOBG-ZDUSSCGKSA-N	324.392	0.791	0	40	DCAB	
CNC(=O)[C@H]1CCCCN1C(=O)CCNC(=O)C1CCCC1	25301519	LTBWSEXFGJIVTG-CYBMUJFWSA-N	309.410	0.810	0	40	DCAB	
Cc1cccc(C(=O)N2CCC3(CC(NS(C)(=O)=O)C3)C2)n1	108532634	ATCUKKKZCLJMCQ-UHFFFAOYSA-N	323.418	0.934	0	40	DCAB	
COCCNC(=O)c1nnc2ccc(N3CCOCC3)cc2n1	57280157	UQGQDPLMNYGVLK-UHFFFAOYSA-N	317.349	0.238	0	40	DCAB	
C[C@H](NC(=O)CCn1cncn1)c1nnc2n1CCCCC2	43975389	YYTPRQOZWXOHCQ-NSHDSACASA-N	303.370	0.864	0	40	DCAB	
CCc1nc(CN(C)[C@H]2CCN([C@H](C)C(=O)N(C)C)C2)no1	108087702	HFMVXBUTIGHDGH-NEPJUHHUSA-N	309.414	0.615	0	40	DCAB	
NC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(F)cc(F)c2)C1	44891548	ZYKMDKCQBUANJW-MRVPVSSYSA-N	304.318	0.851	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCc2sccc2C1	10924884	VTWMIWKLKSMRQY-UHFFFAOYSA-N	319.386	0.951	0	40	DCAB	
NC(=O)c1ccc(NC(=O)Cn2nnc3ccccc3c2=O)cc1	3618060	NDEZLCREBKNQIP-UHFFFAOYSA-N	323.312	0.529	0	40	DCAB	
CC1(C)NC(=O)N(CCN2CCC[C@@H](Cn3cncn3)C2)C1=O	69899214	YVIFYLYQWHMURC-GFCCVEGCSA-N	320.397	0.321	0	40	DCAB	
Cc1ccc2ncn(CC(=O)NC(=O)NC3CC3)c(=O)c2c1	42171563	MIRZPVHMBQQMIG-UHFFFAOYSA-N	300.318	0.693	0	40	DCAB	
NC(=O)C1CCN([C@H]2CC(=O)N(c3cccc(F)c3)C2=O)CC1	96901871	HDXHAEYBVYIETN-ZDUSSCGKSA-N	319.336	0.655	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2CCN3CCC[C@@H]3C2)cc1C(N)=O	72277708	AZUKEQATOMKEIY-GFCCVEGCSA-N	323.418	0.563	0	40	DCAB	
CN(C(=O)CN1CCCN(CC(=O)N2CCCC2)CC1)C1CC1	89334653	RSTZOFCWUFJOLU-UHFFFAOYSA-N	322.453	0.237	0	40	DCAB	
O=C([C@@H]1COCC(=O)N1Cc1ccccc1)N1CCSCC1	89834786	ZRAATQPCCDIZMK-AWEZNQCLSA-N	320.414	0.989	0	40	DCAB	
CCCN(C[C@@H]1COc2ccccc2O1)C(=O)[C@H]1CNC(=O)N1	89958877	LKSLKQLFIFPFAS-VXGBXAGGSA-N	319.361	0.746	0	40	DCAB	
O=S(=O)(N[C@@H]1CN(Cc2ccccc2)CC[C@H]1CO)C1CC1	89914145	UJKBANJHWMJPCG-GOEBONIOSA-N	324.446	0.951	0	40	DCAB	
COc1ccccc1N1CCN(C(=O)CN2CCCC2=O)CC1	60739613	UCPUZQXRLQNPJC-UHFFFAOYSA-N	317.389	0.966	0	40	DCAB	
COC[C@@H](C)NC(=O)CN(C1CCCCC1)S(C)(=O)=O	408622502	OVZNBHCYWUIORL-LLVKDONJSA-N	306.428	0.732	0	40	DCAB	
COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@@H]1C(=O)O	488982	NHKYSERBWAEUMK-AMIZOPFISA-N	321.285	0.948	0	40	DCAB	biogenic
CC(C)NS(=O)(=O)c1ccc(NCCO)c(C(=O)O)c1	217546339	YNFHGESIZOMSOV-UHFFFAOYSA-N	302.352	0.476	0	40	DCAB	
CN1CCC(NC(=O)c2ccccc2NS(C)(=O)=O)CC1	78322526	OTOCDQWWGAAMHB-UHFFFAOYSA-N	311.407	0.882	0	40	DCAB	
O=C1CC[C@@H](NC(=O)Cc2ncccc2F)[C@@H]([C@@H]2CCCO2)N1	565457956	VCBSGDXTFWIZKT-FFSVYQOJSA-N	321.352	0.706	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2CCN(C[C@@H](C)O)CC2)s1	49914101	BHEXOMSRWZMGMB-SNVBAGLBSA-N	304.437	0.744	0	40	DCAB	
C[C@H](CN1CCN2C(=O)C(=O)NC[C@@H]2C1)c1ccc(F)cc1	195573051	HOYVCXUCIRCGPE-BXUZGUMPSA-N	305.353	0.572	0	40	DCAB	
Cn1cnc(S(=O)(=O)NC[C@]2(O)CCc3ccccc3C2)c1	96026044	PXQPNFOEFYAHNX-HNNXBMFYSA-N	321.402	0.618	0	40	DCAB	
Cc1nnc([C@]23COC[C@H]2CN(C(=O)c2ocnc2C)C3)o1	96111154	SPOWXZWSASGSJL-QMTHXVAHSA-N	304.306	0.715	0	40	DCAB	
O=C(c1cnccn1)N1CC[C@H]2[C@H]1CCN2S(=O)(=O)C1CC1	96083010	OUQBMEAZZJIPHH-OLZOCXBDSA-N	322.390	0.258	0	40	DCAB	
CCc1nn(C)c(CC)c1S(=O)(=O)N1CCCNCC1	97234973	MUTOYMJCMYPOJA-UHFFFAOYSA-N	300.428	0.529	0	40	DCAB	
O=C([C@H]1CCCO1)N1CCCn2c(nnc2Cn2ccnc2)C1	96259656	FYAXMHJWBDTBAW-GFCCVEGCSA-N	316.365	0.434	0	40	DCAB	
C[C@H](C(=O)N(C)Cc1ccccc1)N1CCN(CCO)CC1	43305544	RPIHECDHKZEAMG-OAHLLOKOSA-N	305.422	0.643	0	40	DCAB	
CNC(=O)[C@@H]1CN(C)CCN(Cc2cccc(OCCO)c2)C1	257277279	NXERYFDQYJBZBU-OAHLLOKOSA-N	321.421	0.167	0	40	DCAB	
CN(C)c1cccc([C@H]2CN(S(=O)(=O)N(C)C)CCO2)n1	257324728	WPWVXTUHHZLZBW-GFCCVEGCSA-N	314.411	0.327	0	40	DCAB	
CCOC[C@H]1CCS(=O)(=O)C12CN(C(=O)c1ccncc1)C2	253384508	PBWVMCVVNSJGAK-CYBMUJFWSA-N	324.402	0.747	0	40	DCAB	
O=C(/C=C/c1cccs1)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257297288	RGQWHPQXPSHGNQ-LSMGEYOZSA-N	308.403	0.665	0	40	DCAB	
Cc1cc(S(=O)(=O)NCC2(O)CCOCC2)ccc1F	70638939	RPMJYJLSTSLEAN-UHFFFAOYSA-N	303.355	0.954	0	40	DCAB	
CS(=O)(=O)N1CCN(c2nccn3nc(C4CC4)cc23)CC1	631046105	IQKPARFGFDCNDZ-UHFFFAOYSA-N	321.406	0.688	0	40	DCAB	
Cn1cc(N2C[C@@H]3CN(C(=O)C4(F)CCC4)C[C@@H]3C2=O)cn1	1565546298	XYXARZVRDOTUCL-JQWIXIFHSA-N	306.341	0.734	0	40	DCAB	
CC(C)N1CCO[C@@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)CC[C@H]2C1	1565546403	AIYLYJTXHCSJSI-AALSBFMBSA-N	308.422	0.837	0	40	DCAB	
CCOC[C@H]1CN(C(=O)[C@H]2[C@H]3COC[C@H]32)Cc2cn(C)nc21	1565549855	HAKOUOBBBPMUEF-YIYPIFLZSA-N	305.378	0.775	0	40	DCAB	
O=C(C[C@H]1CSc2nccc(=O)n21)NCc1cccnc1	12666840	CWEWCUZFGHHZBE-NSHDSACASA-N	302.359	0.992	0	40	DCAB	
Cc1cccc(CC(=O)NCCOCCN2C(=O)CCC2=O)c1	575620386	SCRFLIQQTNMEBQ-UHFFFAOYSA-N	318.373	0.819	0	40	DCAB	
COCCCNc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O	40477499	VHNWXKLOEJFNMJ-UHFFFAOYSA-N	321.420	0.942	0	40	DCAB	
COc1ccc(S(=O)(=O)NCCNc2cnccn2)cc1	31584635	SBVGIQORWSKKCS-UHFFFAOYSA-N	308.363	0.876	0	40	DCAB	
CCOC(=O)[C@H]1[C@@H]2C(=O)N(C[C@@H]3CCCO3)C[C@@]23C=C[C@H]1O3	100886259	XEPQPPSBVXFJOA-CQLYOCRWSA-N	307.346	0.511	0	40	DCAB	
Cc1cc(C)n(C[C@@H](C)CNC(=O)C2=NN(C)C(=O)CC2)n1	40541182	USKAVMVGXMYREA-JTQLQIEISA-N	305.382	0.860	0	40	DCAB	
CC(C)S(=O)(=O)CC(=O)N1CCC[C@@H](n2cncn2)C1	75602569	FAHQTKOWTBFLTF-LLVKDONJSA-N	300.384	0.265	0	40	DCAB	
CN1C[C@@H](C(=O)N2CCN(Cc3ccncc3)CC2)CC1=O	46162747	GLXNNZBVIFMIOG-AWEZNQCLSA-N	302.378	0.204	0	40	DCAB	
Cc1noc(COCC(=O)N2CCC[C@H](n3cncn3)C2)n1	75612417	FTUAVNHTNVUSLH-NSHDSACASA-N	306.326	0.350	0	40	DCAB	
COc1nc2cc(C)c(C)cc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4830583	ZJSVSEMLJNMOBM-REWJHTLYSA-N	308.334	0.273	0	40	DCAB	
COc1ccc([C@@H]2C=C(C(=O)O)Nc3nnnn32)cc1OC	4942698	QIIMLHPPTOESNG-VIFPVBQESA-N	303.278	0.674	0	40	DCAB	
CCn1nnnc1NCc1ccc(OCC(N)=O)c(OC)c1	8339982	LJLKSPFPCXZRIE-UHFFFAOYSA-N	306.326	0.178	0	40	DCAB	
Cc1cc(CN2CCN(C(=O)NC[C@@H]3CCOC3)CC2)on1	47067925	KSBPWRMPKUKDGR-ZDUSSCGKSA-N	308.382	0.847	0	40	DCAB	
CC(C)[C@H](CNc1ccc2nnnn2n1)N1CCN(C)CC1	22917171	ZLDHEKHCFVTCCK-LBPRGKRZSA-N	304.402	0.203	0	40	DCAB	
CC(=O)NCCNC(=O)NCc1ccc(-n2cccn2)cc1	43140409	TUEPUMFYWDFZTJ-UHFFFAOYSA-N	301.350	0.808	0	40	DCAB	
COc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCCC2)cc1	56649969	DHQQDMHHFHMLIK-LLVKDONJSA-N	312.391	0.984	0	40	DCAB	
Cn1cnc(S(=O)(=O)NC[C@@H]2CCN(C3CC3)C2)c1Cl	37989557	ZQKVWVYHOIWBJU-VIFPVBQESA-N	318.830	0.836	0	40	DCAB	
O=C(CCN1CCC[C@@H](Cn2cncn2)C1)N1CCOCC1	72253244	DTSUSAZTRFIQRU-CQSZACIVSA-N	307.398	0.239	0	40	DCAB	
O=C(Cn1ccc(=O)[nH]c1=O)NC[C@H]1CCCc2ccccc21	29109118	VLXFHHJOLFAYMB-CYBMUJFWSA-N	313.357	0.773	0	40	DCAB	
CCOC(=O)CN(Cc1nc2c(cnn2C)c(=O)[nH]1)CC1CC1	65403218	WWUMFFGAACYCIA-UHFFFAOYSA-N	319.365	0.432	0	40	DCAB	
CC[C@@H]1CN(C(=O)NCCCN(C)S(C)(=O)=O)CCO1	65563940	NKHVGCJVBGOTKF-LLVKDONJSA-N	307.416	0.088	0	40	DCAB	
CC(=O)Nc1ccc(CN2C[C@@H]3OCC(=O)N(C)[C@@H]3C2)cc1	67897260	AXRGCAKARPZJJV-CABCVRRESA-N	303.362	0.686	0	40	DCAB	biogenic,in-vitro
CN1c2ncccc2S(=O)(=O)N(C)[C@H]2CN(CC3CC3)C[C@@H]21	306141200	VOCSPVVGTKZYMS-STQMWFEESA-N	322.434	0.615	0	40	DCAB	
O=C(NCCN1C(=O)CCC1=O)c1ccc(-n2cccn2)cc1	69779666	RRNKWKTXIPRPJD-UHFFFAOYSA-N	312.329	0.751	0	40	DCAB	
O[C@@H](CN[C@@H]1CCc2ncnn2C1)COc1ccc(F)cc1	69876529	UFJPMQIAPNNYMX-OLZOCXBDSA-N	306.341	0.762	0	40	DCAB	
CS(=O)(=O)N(c1ccc(F)cc1)[C@@H]1C=CS(=O)(=O)C1	7736495	CMZQEDVMARRQNX-LLVKDONJSA-N	305.352	0.902	0	40	DCAB	
CCOC(=O)[C@@H]1CN(C(=O)[C@@H]2C[C@@H]2C)CCN1C(=O)[C@H]1C[C@@H]1C	84792576	BAVXYYZHZWSQNY-HPCHECBXSA-N	322.405	0.901	0	40	DCAB	
CCCN(C(=O)NC[C@@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1	95444200	SMBQWWMNYZGBIP-NEPJUHHUSA-N	304.412	0.774	0	40	DCAB	
Cc1ccc(Cl)cc1NC(=O)C(=O)NCc1n[nH]c(=O)[nH]1	95461188	IPSBHTLDFUAXRE-UHFFFAOYSA-N	309.713	0.315	0	40	DCAB	
C[C@H](C(N)=O)N(C)C(=O)CN1C(=O)CSc2ccccc21	95993427	HEACATUZMRTKIM-SECBINFHSA-N	307.375	0.458	0	40	DCAB	
C[C@@]12C[C@@H](c3ccccc3O1)[C@H](C(N)=O)C(=O)N2CCCO	524730610	OZTKQEKXAJCTFB-GHJWDPDVSA-N	304.346	0.595	0	40	DCAB	biogenic
CCCCN(C)c1ccc(C(=O)N2C[C@H](O)C[C@H]2C(N)=O)cc1	529781399	RRHIVUSQVGMGDW-CABCVRRESA-N	319.405	0.984	0	40	DCAB	
CCCN1CCC(N2CCN(C[C@@H](O)COCC)CC2)CC1	79099964	RTFDRZQMGCSSSA-QGZVFWFLSA-N	313.486	0.876	0	40	DCAB	
CC(C)NC(=O)NC[C@H]1OC[C@@H](NCc2cccs2)[C@@H]1O	77264941	HXEUIDPLOPBEGC-UPJWGTAASA-N	313.423	0.674	0	40	DCAB	biogenic,in-vitro
CN(C)C(=O)CNC(=O)[C@@]1(C)Sc2ccccc2N(C)C1=O	40808253	VEJDEVQJULDVBU-OAHLLOKOSA-N	321.402	0.718	0	40	DCAB	
O=C(NCCS(=O)(=O)CCc1ccccc1)[C@@H]1CCOC1	225721109	KSNHHLPMEPGDIJ-CQSZACIVSA-N	311.403	0.797	0	40	DCAB	
CC(C)N1CCOC[C@@]2(CN(C(=O)c3cccn3C)CCO2)C1	96049746	YQINBWWILPVVGL-KRWDZBQOSA-N	321.421	0.977	0	40	DCAB	
CN(C)c1ncnc2c1CN(c1ncnc3c1cnn3C)CC2	97201985	PIUVDTKDAAWQFL-UHFFFAOYSA-N	310.365	0.782	0	40	DCAB	
CN(C)S(=O)(=O)N1CC[C@@H]2CN(c3nncs3)C[C@@H]2C1	96246237	XLHFKKMQKSIWTP-NXEZZACHSA-N	317.440	0.103	0	40	DCAB	
O=C(NC[C@@]1(O)CCCN(c2ncccn2)C1)C1CCOCC1	257284013	PAXAYIAUBAYAQQ-INIZCTEOSA-N	320.393	0.351	0	40	DCAB	
Cc1cc(C(=O)N[C@@H]2CCC[C@@H](N3CCOCC3)[C@@H]2O)on1	257234008	GRRNQZRJIMPMDJ-YRGRVCCFSA-N	309.366	0.327	0	40	DCAB	
Cc1nc([C@H]2CCCN2S(=O)(=O)N(C)C)cc(N(C)C)n1	257207465	BHXAYOXXUICGCX-GFCCVEGCSA-N	313.427	0.794	0	40	DCAB	
CS(=O)(=O)N1CCC(C(=O)NCCc2ccoc2)CC1	96119250	AFHLVUPZGMPOKZ-UHFFFAOYSA-N	300.380	0.610	0	40	DCAB	
CC(=O)Nc1nc2c(s1)CN(S(=O)(=O)N(C)C)CC2	77142041	DUUZQKURMYYTDQ-UHFFFAOYSA-N	304.397	0.266	0	40	DCAB	
O=C1NCCCN1C1CCN(S(=O)(=O)c2ccccn2)CC1	152058496	VFVZOQOZFBDILB-UHFFFAOYSA-N	324.406	0.650	0	40	DCAB	
CCCN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)c1ccnc(OC)c1	643586261	QMGDSERPBRCZRQ-NFAWXSAZSA-N	324.377	0.311	0	40	DCAB	
CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCNC2=O)c1C	4329035	UTSRPCCSVNWRMS-UHFFFAOYSA-N	307.306	0.543	0	40	DCAB	
Cc1noc(CN2CCO[C@@H](C(=O)N3CCSCC3)C2)n1	1888853484	LWFRRDSCLQBBCL-LLVKDONJSA-N	312.395	0.154	0	40	DCAB	
CCn1cc(C(=O)N2CC[C@@H]3OCC(=O)N(C)C[C@H]3C2)cn1	2037984510	CVYOCXBROCMIKH-STQMWFEESA-N	306.366	0.222	0	40	DCAB	
Cc1cc(-n2cnnn2)cc(C)c1S(=O)(=O)N1CCOCC1	4727381	HPVQGZIUOLVSNC-UHFFFAOYSA-N	323.378	0.300	0	40	DCAB	
CCOC(=O)C(=O)Nc1cc(C)nn1-c1nc(CC)cc(=O)[nH]1	7419419	IOSIIXKIUUHQFR-UHFFFAOYSA-N	319.321	0.328	0	40	DCAB	
CNC(=O)NC(=O)[C@@H](C)Nc1ccc(NC(=O)COC)cc1	32771668	PAFGBDXLVDKPTA-SECBINFHSA-N	308.338	0.528	0	40	DCAB	
Cn1c(=O)c2[nH]c(CCCCCCC(=O)O)nc2n(C)c1=O	1596694	PUDTYRQYYSNCOL-UHFFFAOYSA-N	308.338	0.538	0	40	DCAB	
COc1ccc(OC)c(N2C(=O)C[C@H]3CS(=O)(=O)C[C@@H]32)c1	32831606	VEMOZJYXQZXSFF-CABZTGNLSA-N	311.359	0.854	0	40	DCAB	
CNS(=O)(=O)c1ccc(/C=C/C(=O)N2CCOC[C@H]2C)cc1	33050332	UEHBNKWGGSRBHP-FZKGZDJFSA-N	324.402	0.855	0	40	DCAB	
O=C(N1CCOCC1)N1CCN(C[C@@H](O)c2ccccc2)CC1	22548316	DWVWLFRCOGWNNC-MRXNPFEDSA-N	319.405	0.790	0	40	DCAB	
C[C@H](CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)O	54333481	HCPRWNNZOOQUED-SECBINFHSA-N	314.363	0.387	0	40	DCAB	
COc1ccc(C(=O)N2CCN([C@@H]3CCC[C@H]3O)CC2)cn1	78789497	DKKCRAVFAZQSIE-ZIAGYGMSSA-N	305.378	0.761	0	40	DCAB	
Cn1nnnc1SCCC(=O)NC[C@H]1Cc2ccccc2O1	56892954	DPNRJZWMEIXPLF-LLVKDONJSA-N	319.390	0.812	0	40	DCAB	
COC(=O)C1=NN[C@@H]2C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@H]12	100775421	WNGPSKSMZMUCIF-UWVGGRQHSA-N	321.720	0.639	0	40	DCAB	
COc1cccc(C(=O)O[C@@H](C)C(=O)N2CCNC2=O)c1O	58157031	SRIDTNOZTVHEEM-QMMMGPOBSA-N	308.290	0.498	0	40	DCAB	
O=C1CCc2cc(C(=O)N[C@H]3CCS(=O)(=O)C3)ccc2N1	44889372	RWLMCCAMBIUJJG-NSHDSACASA-N	308.359	0.488	0	40	DCAB	
CCCCCNCCC(O)(P(=O)(O)O)P(=O)(O)O	21985229	DBFICJMZEPGYFE-UHFFFAOYSA-N	305.204	0.158	0	40	DCAB	in-vitro
CC(C)N1CCC(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)O)[C@H]4C2=O)CC1	3882702	WPMPUQODTSAUIV-VWPFQQQWSA-N	320.389	0.726	0	40	DCAB	
CCOC(=O)CNC(=O)CSc1nc2cccnc2n1C	4092572	BFIOEFOJGLXMKX-UHFFFAOYSA-N	308.363	0.740	0	40	DCAB	
CNC(=O)NC(=O)[C@@H](C)Sc1nc(-c2ccncc2)n[nH]1	5531774	BBSSBWVMQYTWQV-SSDOTTSWSA-N	306.351	0.803	0	40	DCAB	
CC(=O)Nc1ccc(S(=O)(=O)NN2CCN(C)CC2)cc1	4854928	REJQHTFIZVYSRW-UHFFFAOYSA-N	312.395	0.086	0	40	DCAB	
NC(=O)c1ccccc1OCC(=O)NC(=O)NC1CCCC1	9248015	AVMSQLQXUIVJFT-UHFFFAOYSA-N	305.334	0.933	0	40	DCAB	
Cc1ccc(C(=O)C[C@H](NCCN2CCOCC2)C(=O)O)cc1	20432507	MOJLWWYEJCKKMF-HNNXBMFYSA-N	320.389	0.943	0	40	DCAB	
COC(=O)C(C)(C)NC(=O)[C@H]1CN(Cc2ccccc2)CCO1	78079885	ZJZIAVZOSYPMJJ-CQSZACIVSA-N	320.389	0.955	0	40	DCAB	
C[C@@H]1CN(C(=O)Cn2nnc3ccccc3c2=O)C[C@H]1N(C)C	78894739	ONTWNBGLUXZOKG-BXUZGUMPSA-N	315.377	0.200	0	40	DCAB	
C[C@H](O)CNC(=O)C1=NN(Cc2ccc(F)cc2)C(=O)CC1	97403803	WMEVKFJYSLQLFF-JTQLQIEISA-N	307.325	0.801	0	40	DCAB	
NCc1ccc(-c2nc([C@H]3CCOC3)nn2CC(=O)O)cc1	97655426	ZXQSGHVGQLDLAJ-LBPRGKRZSA-N	302.334	0.992	0	40	DCAB	
COc1ccccc1[S@](=O)CC(=O)N[C@H]1CCCCNC1=O	95394031	NOPORXBWSSPVKK-SAHAZLINSA-N	324.402	0.588	0	40	DCAB	
CC(=O)N1CCOC[C@@H]1C(=O)NC[C@H]1Cc2ccccc2O1	95440938	WWHAOSXDHQJDHS-ZIAGYGMSSA-N	304.346	0.354	0	40	DCAB	
O=C(NCCC1CCCCC1)C(=O)NCCN1CCOCC1	408707112	KBUZZDYKMZKOMY-UHFFFAOYSA-N	311.426	0.521	0	40	DCAB	
COc1cccc(/C=C2/NC(=O)NC2=O)c1O[C@H](C)C(=O)O	409243714	ZSGYSEHJXPKYOG-TUOMEMKJSA-N	306.274	0.727	0	40	DCAB	
COC(=O)[C@H](C)N(C(=O)C(C)(C)C)[C@H]1CCS(=O)(=O)C1	32641303	HPZDCJUKMKHBBP-UWVGGRQHSA-N	305.396	0.610	0	40	DCAB	
CN1CCC(NC(=O)c2ccc(NS(C)(=O)=O)cc2)CC1	31224341	DILPWOPSPLGCHI-UHFFFAOYSA-N	311.407	0.882	0	40	DCAB	
CCOC[C@H](O)CN1CCC(CCN2CCOCC2)CC1	79099821	KVGQSYRUKWHVKX-MRXNPFEDSA-N	300.443	0.818	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CN(c2ncccn2)C[C@@H]2CCCO[C@@H]21	97953448	KHRCVRXDMYILKU-TUAOUCFPSA-N	312.395	0.010	0	40	DCAB	
Cc1nnc(N2C[C@@H](C(=O)N3CCCO3)C[C@H]3OCC[C@H]32)s1	96041267	JTUWKTYCVJIQIS-QJPTWQEYSA-N	324.406	0.994	0	40	DCAB	
CCOC[C@H]1CN(C(=O)c2ccnnc2)Cc2c1cnn2C	96044605	AKNMIGNAGNYJAY-GFCCVEGCSA-N	301.350	0.986	0	40	DCAB	
CCCn1nc(C)c(C(=O)N2CCN(C)C[C@@H](C(N)=O)C2)c1C	257319716	VTTYJHRIIZMHPQ-CYBMUJFWSA-N	321.425	0.399	0	40	DCAB	
Nc1nccnc1[C@H]1CN(C(=O)CCc2cccnc2)CCO1	257312580	UOPIRHJGWWRIHS-CYBMUJFWSA-N	313.361	0.987	0	40	DCAB	
CCc1cnc(O)c(C(=O)N2CCC[C@]2(COC)C(=O)NC)c1	585110743	PFEJZZLXTWRVIR-INIZCTEOSA-N	321.377	0.717	0	40	DCAB	
COCCN1CCN(CC(=O)N(C)Cc2cnn(C)c2)C[C@@H]1C	69842174	BBGRFXCMALCSOT-AWEZNQCLSA-N	323.441	0.031	0	40	DCAB	
Fc1cnc(N2CCN(c3ncnc4nc[nH]c34)CC2)nc1	273474661	JATDHLFZDCVDGI-UHFFFAOYSA-N	300.301	0.609	0	40	DCAB	
COC(=O)[C@H](C(C)=O)C(c1ccncc1)[C@H](C(C)=O)C(=O)OC	16138814	DIAUSANRALALDL-PBWFPOADSA-N	321.329	0.922	0	40	DCAB	
C[C@@H](NC(=O)CCn1cnc2c(cnn2C)c1=O)[C@@H]1CCCO1	27891891	DSLKDYUAQQDANK-PWSUYJOCSA-N	319.365	0.204	0	40	DCAB	
COc1cc(N2CCN(CCn3cccn3)CC2=O)ccn1	1776008086	XTMJYMIILZERPH-UHFFFAOYSA-N	301.350	0.636	0	40	DCAB	
CS(=O)(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1	24776836	OEGVVGRVWBNJRG-UHFFFAOYSA-N	300.355	0.933	0	40	DCAB	
O=C(NCCn1nc([C@@H]2CCNC2)c2nccnc21)C1CCC1	19404416	MBQICMOKIGZIRW-GFCCVEGCSA-N	314.393	0.820	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc(CN2CCC(C(N)=O)CC2)o1	51185702	BPSAJVZOCONZIL-UHFFFAOYSA-N	315.395	0.227	0	40	DCAB	
CSCC[C@H](NC(=O)CN1Cc2ccccc2C1=O)C(=O)O	20732341	ZPJLOAFUXDERFU-LBPRGKRZSA-N	322.386	0.965	0	40	DCAB	
CC(C)OC(=O)[C@H]1[C@H]2C=C[C@]3(CN(C[C@H]4CCCO4)C(=O)[C@H]13)O2	545313	ODFODHMLWHLQBT-NLIDSEJHSA-N	321.373	0.899	0	40	DCAB	
COc1ccc(/C=C/C(=O)N2CCN(S(C)(=O)=O)CC2)cc1	32822408	KJDZWGOYFBRWOE-VMPITWQZSA-N	324.402	0.812	0	40	DCAB	
Cc1ccc(N2C(=O)C[C@H](N3CCC[C@H](C(N)=O)C3)C2=O)cc1	102701008	RDWXBOXVQALVDI-JSGCOSHPSA-N	315.373	0.824	0	40	DCAB	
CN(C)C(=O)CN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O	8623922	GMFLAJYXMPPJTH-MRXNPFEDSA-N	301.346	0.858	0	40	DCAB	
O=C(c1ccccc1-n1cnnn1)N1CCC2(CC1)OCCO2	12390109	HSSAYGLUSSQETO-UHFFFAOYSA-N	315.333	0.641	0	40	DCAB	
COC(=O)C[C@H]1C(=O)NCCN1C(=O)COc1cccc(C)c1	25032421	YRWMDDMRMRGHIV-ZDUSSCGKSA-N	320.345	0.264	0	40	DCAB	
Cc1ncsc1C(=O)NCCn1nc2ccccn2c1=O	57240653	BVSAORIDXGXTDO-UHFFFAOYSA-N	303.347	0.691	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc(CN2CCCC2)o1	27984060	SVXVSWGMKKNESZ-NSHDSACASA-N	312.391	0.792	0	40	DCAB	
COc1ccc(NC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)cn1	44893417	IPRHVJQMLLKKRE-UHFFFAOYSA-N	304.306	0.347	0	40	DCAB	
COC[C@@H](C)NC(=O)CS(=O)(=O)c1cccc(OC)c1	44947714	HFOFBDBIMAPBLU-SNVBAGLBSA-N	301.364	0.620	0	40	DCAB	
COCCOCC(=O)N[C@@H](C)c1ccc2c(c1)NC(=O)CO2	44916403	MLOQPYYDHIWSOO-JTQLQIEISA-N	308.334	0.858	0	40	DCAB	
O=C(NCc1cc(F)ccc1Br)[C@H]1C[C@H](O)CN1	38039483	MBZFJPBBFNLXFS-GXSJLCMTSA-N	317.158	0.927	0	40	DCAB	
C[C@@H](O)CN1CCN(C(=O)Cc2n[nH]c3ccccc23)CC1	69664895	SMNAROHSJSFFCY-GFCCVEGCSA-N	302.378	0.630	0	40	DCAB	
CN1CCC[C@H]1C(=O)N1CCN(C[C@H](O)c2ccccc2)CC1	69701282	HEPOFEPIAWFAKW-IRXDYDNUSA-N	317.433	0.958	0	40	DCAB	
COC(=O)CCCNC(=O)Cn1cnc2sccc2c1=O	7086304	BRBJHQJGZHXEGB-UHFFFAOYSA-N	309.347	0.527	0	40	DCAB	
COc1ccccc1[C@@H](C)NC(=O)CNC[C@@H]1CN(C)CCO1	72267955	PMWZLYOHLJQFDJ-ZIAGYGMSSA-N	321.421	0.793	0	40	DCAB	
CCc1nc2n(n1)C[C@H](NCc1nnc(C3CC3)n1C)CC2	71871781	LXRNEJPBGLBCIS-LLVKDONJSA-N	301.398	0.951	0	40	DCAB	
CC(=O)N1CCC[C@@H]1[C@H]1CCCN1CCCNS(C)(=O)=O	71880428	YYRULRZZUZDEDP-ZIAGYGMSSA-N	317.455	0.401	0	40	DCAB	
C[C@H]1CN(C)CCN1C(=O)c1cccc(N2CCNC2=O)c1	89938643	SSZZQEPSUUULBJ-LBPRGKRZSA-N	302.378	0.992	0	40	DCAB	
O=c1c(=O)n2c(nn1Cc1cccs1)[C@@]1(CCNC1)CC2	306140154	ULZPKJPYZMDRTN-AWEZNQCLSA-N	304.375	0.150	0	40	DCAB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(O)cc1)NC(=O)N2	32100343	GTVDWKBERYKDKR-SNVBAGLBSA-N	302.290	0.014	0	40	DCAB	
COC(=O)c1cc(CN(C)C(=O)/C=C/C(=O)N(C)C)oc1C	1539555207	OXKDAJPNRRLJER-VOTSOKGWSA-N	308.334	0.977	0	40	DCAB	
O=C(O)Cn1ccc(NC(=O)c2cc3c([nH]c2=O)CCCC3)n1	122767749	KBSNXZPLJPJSJV-UHFFFAOYSA-N	316.317	0.787	0	40	DCAB	
Cc1nn(C)c(C)c1CNC(=O)c1ccc(-n2cnnn2)cc1	72403137	QWKNHEIQLNYCGK-UHFFFAOYSA-N	311.349	0.943	0	40	DCAB	
Cn1cc(S(=O)(=O)N2CCO[C@@H](c3ccccn3)C2)cn1	72386263	LMSCTCOSSLZZLE-CYBMUJFWSA-N	308.363	0.577	0	40	DCAB	
CN(CCC(=O)N1CCO[C@](C)(C(N)=O)C1)Cc1cccnc1	72379794	BCQFLNOHKQDTKB-INIZCTEOSA-N	320.393	0.006	0	40	DCAB	
Cn1nnc(-c2ccc(NC(=O)C(=O)NC(C)(C)C)cc2)n1	49546585	AATIBNMHULIMIZ-UHFFFAOYSA-N	302.338	0.730	0	40	DCAB	
CN(C)C(=O)CN1C[C@@H]2CN(Cc3cccs3)C[C@@H]2C1=O	96245018	YLJOZRRGVAJARJ-AAEUAGOBSA-N	307.419	0.727	0	40	DCAB	
CS(=O)(=O)N1C[C@@H]2COC[C@]2(CNC(=O)c2ccccc2)C1	96108503	UYCJZTVFTGGQMO-HIFRSBDPSA-N	324.402	0.324	0	40	DCAB	
CN(C)C(=O)CN1CC[C@H]2CN(Cc3ccccn3)C[C@@H]2C1=O	96249054	BGDQKXNVFCGBMI-ZFWWWQNUSA-N	316.405	0.450	0	40	DCAB	
O=C(Cn1ccnc1)N1CCO[C@@H](CCc2cc(O)ncn2)C1	257212798	CEZCCDDTVFKOEZ-ZDUSSCGKSA-N	317.349	0.239	0	40	DCAB	
CN(C)C[C@]1(O)CCN(C(=O)c2ccc(-n3cccn3)nc2)C1	257305534	SQLWANRBGFHXKP-MRXNPFEDSA-N	315.377	0.406	0	40	DCAB	
COc1nc(CNC(=O)Cc2ccc(F)cc2)nc(N(C)C)n1	575604047	PEFRJYKUDKITCK-UHFFFAOYSA-N	319.340	0.944	0	40	DCAB	
CSCC(=O)N1CC2(CC[C@H](CN3CCCC3=O)CO2)C1	575406176	VWVXBRCVNRQQGL-GFCCVEGCSA-N	312.435	0.979	0	40	DCAB	
COC[C@H]1CC2(CCN(C(=O)Cc3ccn(C)n3)CC2)CN1C	585103865	SNUDEAVQTBGXHU-OAHLLOKOSA-N	320.437	0.922	0	40	DCAB	
CO[C@@H]1COC[C@@H](CNC(=O)COc2ccccc2F)[C@@H]1O	585286671	ODSGQAAARXWWRM-YVLXSGLVSA-N	313.325	0.343	0	40	DCAB	
CN(C(=O)C1CCC(F)(F)CC1)[C@@H]1CC[C@@H](C(N)=O)[C@@H]1O	585280621	MDTDFRXJFHNNDK-MXWKQRLJSA-N	304.337	0.895	0	40	DCAB	
CCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(F)cc3)c2n1	12276684	HOCOSUQTWIOPIJ-UHFFFAOYSA-N	301.281	0.909	0	40	DCAB	
Cc1ccccc1CN(C)CC(=O)N[C@H]1CCS(=O)(=O)C1	12916223	YVHDSXGIFOWWIE-AWEZNQCLSA-N	310.419	0.730	0	40	DCAB	
CCCNC(=O)NC(=O)CNc1cccc(-c2nnnn2C)c1	30588128	HUCFCMAZBSKLKU-UHFFFAOYSA-N	317.353	0.525	0	40	DCAB	
Cc1ncsc1C(=O)N1CC[C@@H]2OCC(=O)N(C)C[C@H]2C1	2037985316	FLEZJOFQNMQDNY-QWRGUYRKSA-N	309.391	0.771	0	40	DCAB	
O=C(c1cncnc1)N1CC[C@@H]2C[C@@]21C(=O)NCc1cccnc1	2056224055	PZFAOMYACTVGEB-PBHICJAKSA-N	323.356	0.793	0	40	DCAB	
O=C(NCCCN1CCCC1=O)C(=O)Nc1cccc(F)c1	4583715	YWMVZRDMNKHHNG-UHFFFAOYSA-N	307.325	0.893	0	40	DCAB	
C[C@@H](N)C(=O)N1CCN(c2ccc(Br)cn2)CC1	37811355	QZFPQDMOGKLAJJ-SECBINFHSA-N	313.199	0.840	0	40	DCAB	
COc1cc(C(C)=O)ccc1OC[C@@H](O)CNC(C)(C)CO	40162330	JAUCUOVXVJYOCB-ZDUSSCGKSA-N	311.378	0.998	0	40	DCAB	
CCNC(=O)CN1CCN(C(=O)c2cccc(OC)c2)CC1	40496575	JUFUGCDEQKBWFJ-UHFFFAOYSA-N	305.378	0.589	0	40	DCAB	
CN1CCN(C(=O)CCNC(=O)NCCc2ccccc2)CC1	40549240	ZZUMRDTVOBYJMJ-UHFFFAOYSA-N	318.421	0.692	0	40	DCAB	
O=C(NC[C@@]1(N2CCOCC2)CCSC1)c1cnccn1	31941442	RWACFCRPWNHXTH-AWEZNQCLSA-N	308.407	0.414	0	40	DCAB	
CC(C)[C@@H](NC(=O)[C@H]1CCC(=O)N1)c1nnc2ccccn12	101869413	IGWFFJLBVZZGJC-ZWNOBZJWSA-N	301.350	0.821	0	40	DCAB	
Cn1ccnc1CN1CCN(Cc2nnc(C3CC3)o2)CC1	69632822	ZSUUXZRHHINNCA-UHFFFAOYSA-N	302.382	0.998	0	40	DCAB	
NS(=O)(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)cc1	4279751	MIGOWOJRJPSPJV-KGOITJQVSA-N	318.354	0.646	0	40	DCAB	
CC(C)(C)NC(=O)COC(=O)c1ccc(OCC(N)=O)cc1	7581086	LAVXWLIOYSAJKH-UHFFFAOYSA-N	308.334	0.622	0	40	DCAB	
O[C@@H](CN1CCOCC1)CN1CCCC[C@@H]1Cn1cccn1	106785722	VKGPXTOMZOFCAG-CVEARBPZSA-N	308.426	0.431	0	40	DCAB	
O=C(CN1CCN(CCO)CC1)Nc1ccnn1C1CCCC1	58028907	HAWIPSUBXLFVAQ-UHFFFAOYSA-N	321.425	0.547	0	40	DCAB	
NS(=O)(=O)c1ccc(CCNc2nccn3cnnc23)cc1	72287231	SDIRLAZIUKCSPA-UHFFFAOYSA-N	318.362	0.426	0	40	DCAB	
COc1ccc(NC(=O)Cn2cc(C)cn2)cc1-n1cnnn1	72295502	CMWGEEXOBBOVLE-UHFFFAOYSA-N	313.321	0.815	0	40	DCAB	
CCc1noc([C@@H](C)N2CCN(CCN3CCNC3=O)CC2)n1	58415465	QBBUNXFDGCPAAS-GFCCVEGCSA-N	322.413	0.336	0	40	DCAB	
CCOCCn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C	2425279	MYOMGYBWLLCHFS-UHFFFAOYSA-N	321.381	0.070	0	40	DCAB	
C/C=C/C=C/C(=O)N1CCN([C@@H](C)C(=O)N2CCOCC2)CC1	71896373	RICRYDUYPCCOKB-BIVGAZQVSA-N	321.421	0.510	0	40	DCAB	
O=C(Cn1nnc(-c2ccccc2)n1)N1CCN(C2CC2)CC1	71836688	ALADCXDHAYPUIH-UHFFFAOYSA-N	312.377	0.647	0	40	DCAB	
CCc1ccccc1OCC(=O)N(C)CC(=O)N1CCOCC1	72755852	ONWFFVIDLUOMAA-UHFFFAOYSA-N	320.389	0.945	0	40	DCAB	
Cc1ccccc1OCC(=O)N(C)CC(=O)N1CCOCC1	72755721	KTQNRWDDGCKFFV-UHFFFAOYSA-N	306.362	0.691	0	40	DCAB	
Cc1nn(C)cc1C(=O)N1CCC[C@H](c2cc(C(N)=O)[nH]n2)C1	78901416	SWNOJPSEWUEGDG-JTQLQIEISA-N	316.365	0.570	0	40	DCAB	
Cc1cc(S(N)(=O)=O)cc(C(=O)NC[C@H]2CCCO2)c1C	87891240	IIBMWPBZFDSATR-LLVKDONJSA-N	312.391	0.860	0	40	DCAB	
O=C(CCCn1cncn1)N1CCN([C@@H]2CCC[C@@H]2O)CC1	84618651	AXVGLTPNHJIJKU-KGLIPLIRSA-N	307.398	0.116	0	40	DCAB	
O=C(CCC(=O)N1CCN2C(=O)NC(=O)[C@H]2C1)c1cccs1	95407665	FHEMOUJZZFZAFV-SECBINFHSA-N	321.358	0.474	0	40	DCAB	
Cc1cc([C@H]2CCCN(C(=O)CN3CSCC3=O)C2)n[nH]1	89598990	QUANCPOUKTWVQA-NSHDSACASA-N	308.407	0.957	0	40	DCAB	
CNC(=O)[C@H](CCSC)NC(=O)c1cnc2n1CCCC2	554668919	IGUUOTWZYXRTPL-JTQLQIEISA-N	310.423	0.817	0	40	DCAB	
NC(=O)[C@@H]1CCCN1C(=O)CCc1nc2ccccc2c(=O)[nH]1	32850786	QZINHENBAHDDIO-LBPRGKRZSA-N	314.345	0.332	0	40	DCAB	
CCN1CCC2(CC1)OC[C@H](C(=O)O)N2C(=O)c1cccnc1	71980213	HATXQCNGJJHNEW-CYBMUJFWSA-N	319.361	0.819	0	40	DCAB	
Cc1cc(C)n(CCCC(=O)N2CCO[C@](C)(C(N)=O)C2)n1	72379724	SOFFXBALDJOEKF-HNNXBMFYSA-N	308.382	0.383	0	40	DCAB	
C[C@@H](O)CN1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CC1	85467247	QYJIDEOQQLHOSV-SNVBAGLBSA-N	320.361	0.652	0	40	DCAB	
NC(=O)c1cccc2c1CCN(C[C@H](O)CC1(O)CCC1)C2	528561932	VDNXSCMUOCVMJS-CYBMUJFWSA-N	304.390	0.810	0	40	DCAB	
Cn1cc(CN2CC[C@]3(CC(C(=O)NCC4CC4)=NO3)C2)cn1	96074490	XARCAEDYEWKTAD-INIZCTEOSA-N	317.393	0.667	0	40	DCAB	
CN1CCC[C@@H]1C(=O)N1CCN(C[C@@H](O)CC(F)(F)F)CC1	240569415	HAMFXDSPAHDYNK-NWDGAFQWSA-N	323.359	0.538	0	40	DCAB	
CC(=O)N1CCN(C(=O)Cc2ccc(C)s2)C[C@H](C(N)=O)C1	257245364	IPDMLKQPQZEZNB-GFCCVEGCSA-N	323.418	0.391	0	40	DCAB	
Cc1cc(CC[C@@H]2CN(C(=O)Cn3ccnc3)CCO2)ncn1	257276177	NSQLFBWHGRBHEN-OAHLLOKOSA-N	315.377	0.842	0	40	DCAB	
COc1ccccc1C(=O)N1CCN(C)[C@H](C(=O)N(C)C)C1	257238621	HLVGWYFOLSFMKR-ZDUSSCGKSA-N	305.378	0.540	0	40	DCAB	
COC(=O)C[C@H]1C(=O)NC(=O)c2ccc(Br)n21	575410908	QZJVDEOLQNEQRG-LURJTMIESA-N	301.096	0.625	0	40	DCAB	
O[C@H](CN1CCOCC1)CN1CCc2c(ncn2C2CC2)C1	69464621	XHXBGPTXZYDNAH-CQSZACIVSA-N	306.410	0.269	0	40	DCAB	
NC(=O)c1ccc(CN2CCO[C@@H](Cn3cncn3)C2)cc1	75132056	SBZAHDXPOJPDOL-CQSZACIVSA-N	301.350	0.278	0	40	DCAB	
COc1ccc(CNC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	12896941	NNWAMVRRCFZCOR-NSHDSACASA-N	310.306	0.812	0	40	DCAB	biogenic
COc1cccc(OC)c1OC[C@@H](O)CN1CCN(C)CC1	19361274	ITCQMBXERFBNNJ-ZDUSSCGKSA-N	310.394	0.691	0	40	DCAB	
COCCC(=O)N1Cc2cn(C)nc2[C@H](C(=O)NC2CC2)C1	19701448	HTDUXFJISNQGKS-GFCCVEGCSA-N	306.366	0.161	0	40	DCAB	
COC[C@@](C)(CNS(=O)(=O)c1cn(C)c(C(C)C)n1)OC	575612294	LEPCHADCJMCGBS-CYBMUJFWSA-N	319.427	0.873	0	40	DCAB	
Cn1ccc([C@@H]2CCCN(C(=O)c3ccc(=O)n(C)n3)C2)n1	390830270	JWMQKGVGMBVRTB-LLVKDONJSA-N	301.350	0.534	0	40	DCAB	
C[C@H]1CN(C(=O)c2cn(CC3CCC3)nn2)c2ncnn2C1	1888847547	XBGSPTTZBUJGLL-JTQLQIEISA-N	301.354	0.966	0	40	DCAB	
Cc1cc(N2CC[C@]3(C2)NC(=O)NC3=O)n2nc(C)cc2n1	1888853693	QLQKJCRCJRTGOA-CQSZACIVSA-N	300.322	0.134	0	40	DCAB	
Cc1ncc(C(=O)N2CC[C@]3(COCC(=O)N(C)C3)C2)c(C)n1	2037985337	GOEGFDLBESXVAA-MRXNPFEDSA-N	318.377	0.414	0	40	DCAB	
CS(=O)(=O)N1C[C@H]2CCN(C(=O)c3ccsc3)[C@H]2C1	1565543209	WIJZDRIAZUYNNZ-KOLCDFICSA-N	300.405	0.854	0	40	DCAB	
COCC[C@](C)(O)CNC(=O)C(=O)Nc1ccc2c(c1)OCO2	265577066	PWOJCZGLZXRRBZ-HNNXBMFYSA-N	324.333	0.258	0	40	DCAB	
CC(=O)c1cc(C(=O)N2C[C@H]3CN(CC4CC4)C(=O)[C@H]3C2)n[nH]1	2055772892	SAYRDENULBEIGJ-NEPJUHHUSA-N	316.361	0.553	0	40	DCAB	
CCc1ccc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1	20489224	RVOVVMVABIPGMR-UHFFFAOYSA-N	309.347	0.735	0	40	DCAB	
NC(=O)C1CCN(CC(=O)N2CCO[C@H]3CCCC[C@H]32)CC1	51186151	LSHFXNLYGJTDIL-KGLIPLIRSA-N	309.410	0.354	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)NCCN1CCCCCC1=O	32443901	DQNXKMKHQDYXIO-UHFFFAOYSA-N	315.395	0.972	0	40	DCAB	
C[C@@H]1CO[C@](C)(CC(=O)NN2C(=O)c3ccccc3C2=O)O1	337624	MIPRTAJFKGCCIE-PSLIRLAXSA-N	304.302	0.855	0	40	DCAB	
CC1CCC2(CC1)NC(=O)N(CN1CCCC[C@@H]1C(N)=O)C2=O	37187876	KZRCYDNBCGOYHN-BWBHSNQOSA-N	322.409	0.784	0	40	DCAB	
CN(C)Cc1cn(C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)N(C)C)nn1	8297566	KLKXNNFNWMZZBJ-YUELXQCFSA-N	320.441	0.138	0	40	DCAB	biogenic,in-vitro
C[C@H](CN1CCOCC1)NC(=O)[C@@H]1CC(=O)Nc2ccccc21	46889713	JXDLAMNHFMUMKR-TZMCWYRMSA-N	317.389	0.949	0	40	DCAB	
O=C(NCc1nnc2n1CCCC2)c1ccnc(-n2cncn2)c1	54080437	NPCWFYTVGVLCAW-UHFFFAOYSA-N	324.348	0.520	0	40	DCAB	
CC(=O)NCCNS(=O)(=O)C[C@@]12CC[C@@H](CC1=O)C2(C)C	54795908	YKRBWWCFPXXCNB-FZMZJTMJSA-N	316.423	0.437	0	40	DCAB	
Cn1c(=O)c2c(nc(Oc3ccccc3F)n2C)n(C)c1=O	1423864	IXYMGZCFOFDRJD-UHFFFAOYSA-N	304.281	0.902	0	40	DCAB	
O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O)c1ccncc1	100066816	RGTBYNJLXMRUQN-UQPQVDFHSA-N	309.325	0.780	0	40	DCAB	
CN(C)C(=O)CNC(=O)[C@H]1CN(Cc2ccccc2)CCO1	72294611	JCMQSQHTNXXGOG-CQSZACIVSA-N	305.378	0.092	0	40	DCAB	
CS(=O)(=O)NCCNCc1cnn(Cc2ccccc2)c1	35624222	WPRKYGCBNRYLBQ-UHFFFAOYSA-N	308.407	0.570	0	40	DCAB	
CN(C1CCN(C(=O)NCc2ccco2)CC1)S(C)(=O)=O	58019003	RMFCNTSQWAZESP-UHFFFAOYSA-N	315.395	0.845	0	40	DCAB	
CCCN(CCO)CC1=C(C(=O)OCC)[C@H](CC)NC(=O)N1	44889296	FKXCOEVJORUXFI-NSHDSACASA-N	313.398	0.599	0	40	DCAB	
Cc1cc([C@@H](C)NC(=O)CN2CCS(=O)(=O)CC2)c(C)o1	58289673	HLBXLUPZXWULFS-LLVKDONJSA-N	314.407	0.804	0	40	DCAB	
CC(C)c1noc(CCCC(=O)N[C@H]2CCS(=O)(=O)C2)n1	44939320	DTDKLWLYUWAJBD-JTQLQIEISA-N	315.395	0.819	0	40	DCAB	
C[C@@H](NC(=O)CCn1nnc2ccccc2c1=O)[C@@H]1CCCO1	27883083	ITEOZVTZWFZFFI-RISCZKNCSA-N	316.361	0.865	0	40	DCAB	
O=C(NCc1nnc2n1CCC2)c1cnn(-c2ccccc2)n1	48279598	HMXMNTIPTAVBJQ-UHFFFAOYSA-N	309.333	0.735	0	40	DCAB	
C[C@H](NC(=O)NCCNS(C)(=O)=O)c1ccc(F)c(F)c1	45653323	CHPCIOMZSMTOEL-QMMMGPOBSA-N	321.349	0.874	0	40	DCAB	
CCOC(=O)/C(C(N)=O)=C1\NN=C(c2ccc(OC)cc2)O1	110386343	UCAYLYGPOIAFNH-JLHYYAGUSA-N	305.290	0.237	0	40	DCAB	
CCOC(=O)CCCC(=O)N1CCOCCOCCOCC1	3900463	UWVHRDRVULDRJA-UHFFFAOYSA-N	317.382	0.612	0	40	DCAB	
Cn1c(=O)c2nc(Oc3ccccc3F)n(C)c2n(C)c1=O	8716897	IJXGVDFHNBBJBV-UHFFFAOYSA-N	304.281	0.902	0	40	DCAB	
COC(=O)CNC(=O)Cc1ccc(NC(=O)C2=COCC2)cc1	65551990	NTXBZBQIFLAFKS-UHFFFAOYSA-N	318.329	0.761	0	40	DCAB	
COc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1C	4505466	RQUYTZVUDZTQME-SNVBAGLBSA-N	319.404	0.469	0	40	DCAB	
CS(=O)(=O)N(c1ccc(F)cc1)[C@H]1C=CS(=O)(=O)C1	7736493	CMZQEDVMARRQNX-NSHDSACASA-N	305.352	0.902	0	40	DCAB	
CCOC(=O)C1CCN(C(=O)COC(=O)c2cccn2C)CC1	8040035	JDHLPYMFYCVWOO-UHFFFAOYSA-N	322.361	0.984	0	40	DCAB	
O=C1NC(=O)[C@@]2(CCN(C(=O)Cc3ccc4c(c3)CCC4)C2)N1	72290712	ZDIBTGCGTHJNDG-KRWDZBQOSA-N	313.357	0.528	0	40	DCAB	
Cc1ccc(OCC(=O)N2CCN(C(=O)[C@H](C)O)CC2)cc1C	95451934	QDDICUWVAJLREL-AWEZNQCLSA-N	320.389	0.734	0	40	DCAB	
CCOC(=O)CCN1N=N[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21	409081688	HPBYVNLUKDXWKT-CHWSQXEVSA-N	316.317	0.933	0	40	DCAB	
CN1CCN(C(=O)CCOc2ccccc2F)[C@@H](C(N)=O)C1	72350842	MAWBYWBUGIHAHI-GFCCVEGCSA-N	309.341	0.223	0	40	DCAB	
O=C1NC2=C(C(=O)N(CCCO)C2)[C@H](c2ccc(F)cc2)N1	35590231	BBBJDTHYYRXTGI-ZDUSSCGKSA-N	305.309	0.658	0	40	DCAB	
O=C1CCSC[C@@H](C(=O)NCc2nc3ccccc3[nH]2)N1	75171026	ZLMLKQXBSKIIMI-NSHDSACASA-N	304.375	0.801	0	40	DCAB	
O=C(NCCCN1CCOCC1)c1nnc2ccccc2n1	46088199	NWKIVQWAPBTEMP-UHFFFAOYSA-N	301.350	0.477	0	40	DCAB	
O=C(COCc1nc(-c2cccnc2)no1)NC[C@H]1CCCO1	96182090	ZMLPGDBLBMTALM-GFCCVEGCSA-N	318.333	0.943	0	40	DCAB	
CCNC(=O)c1ccc2nnc([C@@H]3CCN(C(C)=O)C3)n2c1	96267688	MFLLDIKKQWDACS-LLVKDONJSA-N	301.350	0.815	0	40	DCAB	
CS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2C(=O)c1ccncc1F	96063962	TURFKNZZJMMIDP-NEPJUHHUSA-N	313.354	0.469	0	40	DCAB	
COC[C@@H](O)CN(C)CCN1CCN(c2ccccc2)CC1	96415734	FOSWXTIMWAMXSD-KRWDZBQOSA-N	307.438	0.748	0	40	DCAB	
CCCS(=O)(=O)N1Cc2nccn2C[C@H](Cn2cncn2)C1	96188662	ZSUHTFOGVWKTHM-GFCCVEGCSA-N	324.410	0.346	0	40	DCAB	
CC(C)(C)S(=O)(=O)[C@@H]1CCN(S(=O)(=O)c2c[nH]cn2)C1	96103440	ZHBNMHNKPUKZBX-SECBINFHSA-N	321.424	0.386	0	40	DCAB	
CCN1CCN(C)C(=O)C12CCN(c1cc(OC)ncn1)CC2	96077199	BTBNNWTUEPVQRA-UHFFFAOYSA-N	319.409	0.618	0	40	DCAB	
COCCN1C[C@H]2OCC[C@H]2[C@@H](C(=O)NCc2ccccn2)C1	96065599	FVIMELCLNKEYQM-HRCADAONSA-N	319.405	0.681	0	40	DCAB	
Cn1cnnc1S(=O)(=O)C1CN(C(=O)/C=C/c2ccco2)C1	252536532	IUWKMHOAJQGAID-SNAWJCMRSA-N	322.346	0.106	0	40	DCAB	
CO[C@@H]1CCC[C@@H](NC(=O)CN2Cc3ccccc3C2=O)[C@H]1O	257232642	GLUHQJUKJYPOOD-IIAWOOMASA-N	318.373	0.687	0	40	DCAB	
CN1C(=O)CO[C@@H]2CCN(C(=O)COc3cccc(F)c3)C[C@@H]21	257251822	JSJPPBKNLZVQRY-UONOGXRCSA-N	322.336	0.663	0	40	DCAB	
Cc1cc(O)nc([C@@H]2CN(C(=O)C3CCOCC3)CCO2)n1	257267115	MGAPIRUGLMPSJZ-LBPRGKRZSA-N	307.350	0.817	0	40	DCAB	
CN(C)c1cccc([C@H]2CN(C(=O)Cn3ccnc3)CCO2)n1	257314059	UVDJQIRQLQKGDB-CQSZACIVSA-N	315.377	0.944	0	40	DCAB	
CNC(=O)c1cccc([C@H]2CN(CCOC)CCN2C(C)=O)c1	257330527	XOTIHRWSAIITAP-MRXNPFEDSA-N	319.405	0.898	0	40	DCAB	
Cc1n[nH]c(C)c1CCC(=O)N1C[C@@H](O)[C@H](N2CCCC2)C1	257286986	PNYGWQBEMQDZEH-HUUCEWRRSA-N	306.410	0.627	0	40	DCAB	
CNC(=O)[C@@H]1CN(Cc2c[nH]cn2)CCN(C2CCOCC2)C1	257332937	XZJTVHNTIAYVSG-CYBMUJFWSA-N	321.425	0.069	0	40	DCAB	
CCO[C@H]1C[C@H]1C(=O)N(C)CC(=O)N1CCC(C(=O)O)CC1	262494876	GVZRKDAQXXQHKZ-NEPJUHHUSA-N	312.366	0.193	0	40	DCAB	
COCC(=O)N1CCn2cc(CC(=O)NCC3CC3)nc2[C@H]1C	585096654	YKWLJNUSHDZXPG-LLVKDONJSA-N	320.393	0.501	0	40	DCAB	
O=C(CN1CCN([C@@H]2CCSC2)CC1)NCC(F)(F)F	96468528	UJSZICDNFCDXEI-SNVBAGLBSA-N	311.373	0.788	0	40	DCAB	
Cc1ccc(C)c(NC(=O)CO/N=c2/ncnc3[nH]onc2-3)c1	36807	PSJFIVOHTSMFJX-UHFFFAOYSA-N	314.305	0.985	0	40	DCAB	
CNCc1cc(N(C)C)nc([C@@H]2CCCN2C(=O)CN(C)C)n1	19760491	CLMRIKGMZZRXJR-ZDUSSCGKSA-N	320.441	0.487	0	40	DCAB	
COc1nccnc1O[C@H]1CCN(C(=O)c2snnc2C)C1	225807877	PFLKNTADIUFQGJ-VIFPVBQESA-N	321.362	0.939	0	40	DCAB	
CS(=O)(=O)NCCNC(=O)C12CC3CC(CC(C3)C1)C2	29679887	TZJDLGVOCQIGDS-UHFFFAOYSA-N	300.424	0.868	0	40	DCAB	
Cc1nccc(CN2CCO[C@@]3(CCCCN(C)C3=O)C2)n1	2037980773	IDRQERXSEDPCMJ-INIZCTEOSA-N	304.394	0.998	0	40	DCAB	
COc1ccc(C(=O)N2CCC(NS(C)(=O)=O)CC2)cc1	40480952	RROQUIXXWDFBKC-UHFFFAOYSA-N	312.391	0.849	0	40	DCAB	
O=C(NCc1ccc(N2CCOCC2)nc1)NCc1cc[nH]n1	40553491	MTXOUHKPEJQCGB-UHFFFAOYSA-N	316.365	0.641	0	40	DCAB	
C[C@H](C(=O)N1CCOCC1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	101148457	GQFYVVVSHXWIHH-SJHCENCUSA-N	304.346	0.041	0	40	DCAB	
C[C@H](OC(=O)c1ccc(N2CC=CC2)cc1)C(=O)NC(N)=O	101265522	BXSKLPAKEMTVSZ-JTQLQIEISA-N	303.318	0.803	0	40	DCAB	
Cc1n[nH]c([C@H]2CN(CC(=O)NC(C3CC3)C3CC3)CCO2)n1	76048085	MQFGXQASYOJOFE-CYBMUJFWSA-N	319.409	0.791	0	40	DCAB	
CCS[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	4963036	KHMKNFSYFOAPMZ-WUHRBBMRSA-N	319.379	0.464	0	40	DCAB	
Cc1nc(S(=O)(=O)N2CC[C@H](Oc3cccnc3)C2)cn1C	97015889	LLNRJFXKJAFVFR-ZDUSSCGKSA-N	322.390	0.966	0	40	DCAB	
Cc1cn2c(n1)CC[C@H](NC(=O)Cn1nc(C)ccc1=O)C2	72271745	NMJKRAIJMZOBSO-LBPRGKRZSA-N	301.350	0.188	0	40	DCAB	
O=C(NCCCn1nc2ccccn2c1=O)NC[C@@H]1CCCO1	58169142	WDZIVVYEMVFXSB-LBPRGKRZSA-N	319.365	0.364	0	40	DCAB	
COCCn1nc(C(=O)NCc2ccc(C)nc2)ccc1=O	44945320	IIQGNJAASJJYSP-UHFFFAOYSA-N	302.334	0.523	0	40	DCAB	
COc1ncccc1CNC(=O)N1CCCN(C(C)=O)CC1	44968854	XJZGYIMJLCSRNI-UHFFFAOYSA-N	306.366	0.854	0	40	DCAB	
COc1ncccc1C(=O)N1CCCN(CC(=O)N(C)C)CC1	36393526	WELKYTQLWZMVTI-UHFFFAOYSA-N	320.393	0.326	0	40	DCAB	
CC(=O)N[C@H](C(=O)Nc1ccc(-n2cncn2)nc1)C(C)C	29271566	DMAIUMZMFYYVCQ-ZDUSSCGKSA-N	302.338	0.762	0	40	DCAB	
NC(=O)[C@H](CNC(=O)c1cnsn1)Cc1ccc(F)cc1	65463680	WFUDBTYFRKPQGE-VIFPVBQESA-N	308.338	0.751	0	40	DCAB	
CN(CC(=O)NC1CC1)c1ccc2nnc(C(F)(F)F)n2n1	14267009	HAFBTHIVBYHFAY-UHFFFAOYSA-N	314.271	0.858	0	40	DCAB	
CCOC(=O)CCCNC(=O)CSc1nc2ncccn2n1	9113210	UYEGUHNPFDZHLF-UHFFFAOYSA-N	323.378	0.676	0	40	DCAB	
CC(C)[C@H](Sc1nnnn1C(C)(C)C)C(=O)NC(N)=O	16290703	WZYALWIEYFKJPX-ZETCQYMHSA-N	300.388	0.740	0	40	DCAB	
CC(C)COCCCNS(=O)(=O)N1C[C@H](C)O[C@H](C)C1	69414826	RQYIMCNVGSAUSZ-BETUJISGSA-N	308.444	0.993	0	40	DCAB	
O=C(CNc1nc(Cl)nc2[nH]cnc12)NCCCCCO	9576878	LLEFOHRKRTVPAJ-UHFFFAOYSA-N	312.761	0.697	0	40	DCAB	
CN(CC(=O)N1CCN(C(=O)C2CC2)CC1)CC(F)(F)F	71900560	KZXYLZQWONCPQO-UHFFFAOYSA-N	307.316	0.561	0	40	DCAB	
Cc1ccc(CN2CCCN(C(=O)[C@@H]3CNC(=O)N3)CC2)cc1	89632314	ZKDPJBBPJKGGPY-HNNXBMFYSA-N	316.405	0.711	0	40	DCAB	
O=C(O)[C@H](CNS(=O)(=O)c1ccoc1)Cc1cccnc1	551995864	VPCMCNLFZWQHEM-NSHDSACASA-N	310.331	0.896	0	40	DCAB	
O=C([C@H]1C[C@@H](O)CN1C(=O)Oc1ccccc1)N1CCOCC1	408737319	NLLXCHWCKMIYJG-TZMCWYRMSA-N	320.345	0.479	0	40	DCAB	
C[C@H]1CN(CC(C)(C)O)CCN1C(=O)NCc1ccnn1C	187483012	RNQKUANPEUPECS-LBPRGKRZSA-N	309.414	0.407	0	40	DCAB	
NS(=O)(=O)c1ccc(C(=O)N2CCOCC23CC3)c(F)c1	519547732	FFYYEVPJHXBOKA-UHFFFAOYSA-N	314.338	0.478	0	40	DCAB	
COc1cccc(N2CCO[C@H](C(=O)N=c3[nH]cc[nH]3)C2)c1	72356807	VYZDTOGSGWZPJP-ZDUSSCGKSA-N	302.334	0.684	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(CN)CO	218144552	GFGHAPQXAMBNIF-BFHYXJOUSA-N	313.375	0.253	0	40	DCAB	
CSCC[C@@](C)(O)CNC(=O)C(=O)NCC(F)(F)F	75157657	KSPDOMSCJTULSH-SECBINFHSA-N	302.318	0.285	0	40	DCAB	
COCCN1CC[C@@]2(COCCN(Cc3cnn(C)c3)C2)C1	96062297	LROAZFVIKLMTLN-MRXNPFEDSA-N	308.426	0.591	0	40	DCAB	
CNC(=O)c1cnc2n1CCN(C(=O)Cc1cccc(F)c1)C2	247914105	ATOGPKSYIFWHGB-UHFFFAOYSA-N	316.336	0.967	0	40	DCAB	
Cc1nc(O)cc([C@H]2CCCN2S(=O)(=O)c2cn[nH]c2)n1	257298497	RLZAKMMIEARASS-LLVKDONJSA-N	309.351	0.740	0	40	DCAB	
CCOC(=O)[C@]1(CN)[C@H](c2ccc(F)cc2)[C@H]1S(C)(=O)=O	252514339	CLEKZLFEZSGJQW-YRGRVCCFSA-N	315.366	0.844	0	40	DCAB	
Cc1noc(C)c1C(=O)NC[C@]1(O)CCN(c2ncccn2)C1	257323687	WLLNXJHDZMIQAD-OAHLLOKOSA-N	317.349	0.453	0	40	DCAB	
CN(C)C[C@@]1(O)CCN(C(=O)Cn2ccc(C(F)(F)F)n2)C1	257295533	QYSNWERIAGLEDN-LBPRGKRZSA-N	320.315	0.427	0	40	DCAB	
Cc1cc(-c2cc(C[C@@H]3CCN(S(C)(=O)=O)C3)ncn2)[nH]n1	257301956	SATGXIGLYSYPCM-NSHDSACASA-N	321.406	0.999	0	40	DCAB	
C[C@@]1(C(=O)N2CCOCC2)CN(Cc2cscn2)CCO1	257328792	XHDKIWWXUSNDSI-AWEZNQCLSA-N	311.407	0.593	0	40	DCAB	
CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)c1cc(F)ccc1OC	257305238	SPAJALCAAZDFBU-NEPJUHHUSA-N	309.341	0.240	0	40	DCAB	
COc1nc(CNS(=O)(=O)c2cccs2)nc(OC)n1	575603858	LYDSSBIEVLGXAC-UHFFFAOYSA-N	316.364	0.429	0	40	DCAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)CC(=O)N(C(C)C)C(C)C	585287708	BRPZGGHLEQZLGU-FMKPAKJESA-N	316.442	0.992	0	40	DCAB	
Cn1cnnc1SCCNC(=O)c1cnn2c1OCCC2	90626847	QEUVXSZZGTVXST-UHFFFAOYSA-N	308.367	0.316	0	40	DCAB	
CN1C(=O)CC[C@H](NC(=O)NC2CC(N3CCCCC3)C2)C1=O	570325857	SZCWWPQULKYVEX-BPCQOVAHSA-N	322.409	0.450	0	40	DCAB	
CO[C@H]1[C@H](CNC(=O)c2n[nH]c3ccccc23)COC[C@H]1OC	2037961637	JDCIRZGCFQWXSI-YVLXSGLVSA-N	319.361	0.969	0	40	DCAB	
CC(C)c1ncc2c(n1)C[C@@H]1CN(C(=O)[C@H]3NCC[C@@H]3O)C[C@H]21	1565553971	NIKYYYQUZYQSCD-WCUVEOEZSA-N	316.405	0.421	0	40	DCAB	
CC(C)C(=O)N[C@@H]1COC2(CCN(C(=O)C3CC(O)C3)CC2)C1	1565544267	CQRXNRCUIRYUOB-MOKVOYLWSA-N	324.421	0.680	0	40	DCAB	
Cn1c(C(=O)N2C[C@@H]3OCCN(CC4CC4)[C@@H]3C2)cccc1=O	1565548660	GZZVYZGBKCRJCC-CABCVRRESA-N	317.389	0.321	0	40	DCAB	
Cc1nc([C@H]2C[C@H]3CCN(C(=O)[C@H]4CCOC4)C[C@H]3O2)n[nH]1	2055771993	PBLWAUXWKPQWOJ-YVECIDJPSA-N	306.366	0.828	0	40	DCAB	
O=C(C1=NN[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12)c1ccco1	103540709	VOKDMUBTCYKEKH-WCQYABFASA-N	309.281	0.980	0	40	DCAB	
COc1cccc(C(=O)O[C@H](C(=O)NC(N)=O)C(C)C)c1O	21230928	NNSRTWVROLUEQA-NSHDSACASA-N	310.306	0.777	0	40	DCAB	
CN(C(=O)c1cc(=O)[nH]c2ccccc12)[C@@H]1CCS(=O)(=O)C1	32780633	ZQOKQWSGAGVFEK-SNVBAGLBSA-N	320.370	0.787	0	40	DCAB	
O=C(CN1C(=O)CCOc2ccccc21)NCCn1ccnc1	69381969	SZQAKUCOCSPNPN-UHFFFAOYSA-N	314.345	0.815	0	40	DCAB	
CC(=O)N1CCO[C@H]2CCN(C(=O)c3ccncc3F)C[C@@H]21	108534438	KHKJLOVNRWNPMP-KBPBESRZSA-N	307.325	0.683	0	40	DCAB	
CN(CCN1CCOCC1)c1nccc(-c2cnn(C)c2)n1	23398998	HAQVAGKVBJVEJA-UHFFFAOYSA-N	302.382	0.646	0	40	DCAB	
COc1ccccc1NC(=O)Cn1cc(OC)c(=O)cc1CO	12452144	BWUUCBKAQSRNAG-UHFFFAOYSA-N	318.329	0.997	0	40	DCAB	biogenic
COCCN1C[C@@H](C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)CC1=O	24759463	BFLDGKNBXNHMKS-VIFPVBQESA-N	318.333	0.290	0	40	DCAB	
CCC(=O)Nc1cccc(C(=O)NCCN2CCNC2=O)c1	55271457	AFCMLXIFTLAQDJ-UHFFFAOYSA-N	304.350	0.790	0	40	DCAB	
Cn1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CO3)n1	12526114	RMHDKTRYCILDGO-UHFFFAOYSA-N	308.319	0.552	0	40	DCAB	
Cc1c(C(=O)NC(C(N)=O)C(N)=O)sc2cccc(F)c12	44389481	SGROFPTWKWOBSD-UHFFFAOYSA-N	309.322	0.418	0	40	DCAB	
COc1cccc(C(=O)NC[C@@H]2CCS(=O)(=O)C2)c1OC	44456474	DXQQHULJKCQPAR-JTQLQIEISA-N	313.375	0.868	0	40	DCAB	
O=C(CN1C(=O)c2ccccc2CS1(=O)=O)NCC1CC1	58293202	GFWVJRIQHBOESH-UHFFFAOYSA-N	308.359	0.498	0	40	DCAB	
CNC(=O)CCNS(=O)(=O)C[C@@]12CC[C@@H](CC1=O)C2(C)C	58379467	FPWFZHNYPJQEJI-HZMBPMFUSA-N	316.423	0.437	0	40	DCAB	
CCC[C@@H](NC(=O)[C@@H]1CCCCN1S(C)(=O)=O)C(=O)O	36837062	VQQUVFXIDAQGBR-ZJUUUORDSA-N	306.384	0.170	0	40	DCAB	
O=C(CN1C(=O)N[C@H](CCc2ccccc2)C1=O)NC1CC1	3480575	UFAXEVSMWHTEIS-CYBMUJFWSA-N	301.346	0.818	0	40	DCAB	
COc1ccc(C)cc1NC(=O)CCn1[nH]c(=O)ccc1=O	12983727	RQQDQRFHSBWXFK-UHFFFAOYSA-N	303.318	0.882	0	40	DCAB	
CC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)N1CCNC(=O)C1	69948010	ZSMQSMCNCRDNCT-NSHDSACASA-N	311.382	0.734	0	40	DCAB	
Cc1cc(C)n(C[C@H]2CCCN2CC(=O)N2CCNC2=O)n1	69919416	JYIVVRSMLPPPJN-CYBMUJFWSA-N	305.382	0.516	0	40	DCAB	
COCCNC(=O)NC(=O)COC(=O)Cc1ccccc1F	6510773	XLBDMMCAIFCXCM-UHFFFAOYSA-N	312.297	0.384	0	40	DCAB	
COc1cccc(CNC(=O)[C@H](C)NC[C@H]2CN(C)CCO2)c1	69840895	UXPJTAZZBDUODS-BBRMVZONSA-N	321.421	0.620	0	40	DCAB	
CCCNC(=O)CN1C(=O)N[C@@](C)(c2ccc(OC)cc2)C1=O	8889327	MLFSWAMGPOEULT-INIZCTEOSA-N	319.361	0.988	0	40	DCAB	
Cn1nc(C(=O)NC[C@H]2COc3ccccc3O2)ccc1=O	9452692	LFQBBIRJLWSWMS-JTQLQIEISA-N	301.302	0.350	0	40	DCAB	
O=C([C@@H]1CCCN(c2cnccn2)C1)N1CCCn2ncnc21	71826917	UAYSZGFKYCAYGP-GFCCVEGCSA-N	313.365	0.721	0	40	DCAB	
O=C(CN1C(=O)CNC1=O)N1CCC(Oc2ccccc2)CC1	71823536	VZVVFSLLUNVJKG-UHFFFAOYSA-N	317.345	0.608	0	40	DCAB	
O=C(O)[C@@H]1COCCN1S(=O)(=O)c1cccc(Cl)c1	88377032	ZUHOOYBHSPBTOO-JTQLQIEISA-N	305.739	0.814	0	40	DCAB	
CN1CC[C@@H](CN(C)S(=O)(=O)c2cccc3nonc23)C1	89374956	OLDDEZQYSDZBNN-SNVBAGLBSA-N	310.379	0.795	0	40	DCAB	
O=C(N[C@H]1CNC[C@H]1O)c1cccc(OCc2cscn2)c1	1548572726	NGLLDCZRKSTSHF-UONOGXRCSA-N	319.386	0.785	0	40	DCAB	
COC(=O)CCNC(=O)c1ccc(=O)n(Cc2ccccc2)n1	32988586	NIGIADTYGYCPKK-UHFFFAOYSA-N	315.329	0.585	0	40	DCAB	
Cn1ncc(NS(=O)(=O)c2ccc(C(N)=O)cc2)c1C(=O)O	536685279	MBCOXXNFHWUKCY-UHFFFAOYSA-N	324.318	0.018	0	40	DCAB	
O=C(O)[C@@H](O)CNS(=O)(=O)c1csc2ccccc12	556773529	BMEHXCIOKHLSPG-QMMMGPOBSA-N	301.345	0.625	0	40	DCAB	
O=C(NCCCn1ncccc1=O)[C@H]1COc2ccccc2O1	38517287	JMASMJHPQHAUJY-CQSZACIVSA-N	315.329	0.590	0	40	DCAB	
CC(C)CCN1CCN(Cc2nc(N)nc(N(C)C)n2)CC1	77314296	UHYWEQKANAJUFF-UHFFFAOYSA-N	307.446	0.684	0	40	DCAB	
COc1cccc(CNC(=O)Cc2c(C)[nH]c(=O)[nH]c2=O)c1	44441108	UTMOOZCKKADZRV-UHFFFAOYSA-N	303.318	0.239	0	40	DCAB	
CN(C)C(=O)N1CCC2(CC1)CN(c1ncc(F)cn1)CCO2	96049022	YNBWEOOXKNVMML-UHFFFAOYSA-N	323.372	0.969	0	40	DCAB	
O=C1C[C@@H]2[C@H](CCN2S(=O)(=O)C2CC2)N1c1cccnc1	96055721	PJKLKAMJIWPVHP-QWHCGFSZSA-N	307.375	0.753	0	40	DCAB	
COc1ncccc1C(=O)N1CC[C@H]2C(=O)NCCO[C@H]2C1	96107076	LNYBKCQKATVHIP-PWSUYJOCSA-N	305.334	0.067	0	40	DCAB	
CCN1C[C@]2(CC1=O)CN(CC1CC1)CCN(C(=O)N(C)C)C2	96036237	BOGAZACDONXBEE-KRWDZBQOSA-N	322.453	0.934	0	40	DCAB	
COc1ccc(CCC(=O)O)cc1S(=O)(=O)NCCCO	96509650	LFPKWPITHNNPRX-UHFFFAOYSA-N	317.363	0.373	0	40	DCAB	
COCCN1CCC2(CCN(C(=O)c3ccnnc3)CC2)C1=O	96157779	ARBOCTVZQIGYIP-UHFFFAOYSA-N	318.377	0.578	0	40	DCAB	
COCC(=O)N1CCc2nc(C(=O)N3CCCC3)sc2CC1	96087999	LOAZOQCBFFSDOK-UHFFFAOYSA-N	323.418	0.953	0	40	DCAB	
O=C(c1cnco1)N1C[C@@H](O)[C@H](N2CCc3ccccc3C2)C1	257282533	OUDLJYAODCMIOG-HUUCEWRRSA-N	313.357	0.918	0	40	DCAB	
Cn1cccc1C(=O)NC[C@]1(O)CCCN(c2cnccn2)C1	257272153	NBGYQWAFMKVTTK-MRXNPFEDSA-N	315.377	0.576	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(=O)c2cc3cc(F)ccc3n2C)CCN1	257218788	DEKOQCHYFZLTMS-LBPRGKRZSA-N	318.352	0.477	0	40	DCAB	
C[C@H]1CN(C(=O)Cn2cnc3ccc(F)cc3c2=O)CCO1	43732216	OQJLBBTUMAPKJF-JTQLQIEISA-N	305.309	0.783	0	40	DCAB	
CCc1ccc(C(=O)NCCNS(=O)(=O)NC(C)C)cc1	277191980	OPOVEYAESDBPAY-UHFFFAOYSA-N	313.423	0.811	0	40	DCAB	
O=C(/C=C/CN1CCOCC1)N1CC[C@]2(CCCO2)[C@H](O)C1	585289064	DYEQNVLDDIDBGJ-RJVMEPDQSA-N	310.394	0.017	0	40	DCAB	
CNC(=O)c1ccc(S(=O)(=O)N2CC[C@@H](C(=O)O)C2)cc1	62132601	LSTPORBIXUOFRF-SNVBAGLBSA-N	312.347	0.141	0	40	DCAB	
CN(C)C(=O)N1CCC[C@@H](C(=O)N[C@H](C(=O)O)C(C)(C)C)C1	95350374	DTZOTRMURFJHPL-GHMZBOCLSA-N	313.398	0.996	0	40	DCAB	
NC(=O)CCNC(=O)c1ccc(I)cc1	42418501	LCEYOMZTBVVBAH-UHFFFAOYSA-N	318.114	0.896	0	40	DCAB	
COCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C	1858898	OZGUJXQYOFKYIH-UHFFFAOYSA-N	309.370	0.528	0	40	DCAB	
Cc1nc(N2CCO[C@H](C(=O)NC3CC3)C2)c2ccncc2n1	1888859541	MSAURJXGRDXCLD-AWEZNQCLSA-N	313.361	0.817	0	40	DCAB	
CC(C)OCc1nnn2c1CN(C(=O)c1cc[nH]n1)CCC2	1565545336	DFBGWPAACFAIIW-UHFFFAOYSA-N	304.354	0.972	0	40	DCAB	
CCOc1ccc(C(=O)NCc2nc(OC)nc(OC)n2)cn1	575607379	MRTOQXZDBKZLGA-UHFFFAOYSA-N	319.321	0.613	0	40	DCAB	
Cc1ccccc1[C@@H](C)NC(=O)CS(=O)(=O)c1nncn1C	40539977	FVBORLUPUDVUTP-LLVKDONJSA-N	322.390	0.775	0	40	DCAB	
C[C@H](C(=O)N[C@H]1CCCCNC1=O)n1c(=O)oc2ccccc21	20781333	KNEUGBAVHYFVSC-MNOVXSKESA-N	317.345	0.940	0	40	DCAB	
O=C([C@@H]1CCS(=O)(=O)C1)N1CCN(Cc2ccccc2)CC1	32490672	UQSNLFMOYVUYTE-OAHLLOKOSA-N	322.430	0.766	0	40	DCAB	
CC(=O)NCCNC(=O)[C@@H](NC(=O)c1ccc(F)cc1)C(C)C	8184475	QEBGDLKAEOFQCU-AWEZNQCLSA-N	323.368	0.832	0	40	DCAB	
O=C(NCCCn1ccnc1)N1CCN(c2ncccn2)CC1	53509999	GGPFUJRCLFGBEC-UHFFFAOYSA-N	315.381	0.595	0	40	DCAB	
NC(=O)[C@@H]1CCN(C(=O)Nc2nnc(-c3ccccn3)s2)C1	47791333	ATVYWDPLWBAOAC-MRVPVSSYSA-N	318.362	0.939	0	40	DCAB	
COc1ccc(CN(C)Cc2cc(=O)n(C)c(=O)n2C)cc1F	44892730	NPLXMTXQERKTMO-UHFFFAOYSA-N	321.352	0.864	0	40	DCAB	
CCCNC(=O)c1cc(OCC(=O)N2CCCCC2)n(C)n1	57355347	TULIOTCORXTIQH-UHFFFAOYSA-N	308.382	0.951	0	40	DCAB	
COc1ccc(NC(=O)Cn2cnc3c(cnn3C)c2=O)cc1	3329450	YPQUIDZEBRSMST-UHFFFAOYSA-N	313.317	0.777	0	40	DCAB	
O[C@H](COC[C@@H]1CCCO1)CN1CCC[C@@H]1Cn1cncn1	69625288	DYKGYJZWIHBTBU-ILXRZTDVSA-N	310.398	0.299	0	40	DCAB	
O=C1COc2ccc(S(=O)(=O)NC[C@@H]3CCOC3)cc2N1	65449158	UCWZCVOBNPCSTN-VIFPVBQESA-N	312.347	0.332	0	40	DCAB	
CCNC(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1	14077079	JTXCBNSJKGMFIE-UHFFFAOYSA-N	315.370	0.862	0	40	DCAB	
COc1ccnc(N2CCN(C(=O)N3CCOCC3)CC2)n1	14314568	IIGWQAZCZJWCNO-UHFFFAOYSA-N	307.354	0.059	0	40	DCAB	
COc1ccccc1CCNC(=O)CN1C(=O)NC(C)(C)C1=O	7320870	OSTYFFQWZFBWDW-UHFFFAOYSA-N	319.361	0.684	0	40	DCAB	
O=C(Cn1nnc(-c2cccc(F)c2)n1)NC[C@@H]1CCCO1	9576903	ZPXVDKBZIWPSII-LBPRGKRZSA-N	305.313	0.774	0	40	DCAB	
Cn1c(=O)n(CN2CCC(CC(N)=O)CC2)c2ccccc21	95953112	BMPDERGDUFEOSM-UHFFFAOYSA-N	302.378	0.885	0	40	DCAB	
CCc1n[nH]c([C@@H]2CN(C(=O)CCCn3cccn3)CCO2)n1	89289732	IQOFHJBAEQBRGY-LBPRGKRZSA-N	318.381	0.944	0	40	DCAB	
O=C(CCn1cnnn1)Nc1cc(Cl)ccc1-n1cncn1	524734559	QJVFEUAQBVZRIV-UHFFFAOYSA-N	318.728	0.936	0	40	DCAB	
CS(=O)(=O)[C@H]1[C@H](c2ccc(Br)cc2)[C@@]1(N)CO	218195451	QCSIBHHRBPDCHR-DCAQKATOSA-N	320.208	0.649	0	40	DCAB	
Cn1ccnc1CN1C[C@H]2CN(C(=O)C3CC3)CCN2C1=O	77266410	ZEPRBYKOPHTFIC-GFCCVEGCSA-N	303.366	0.279	0	40	DCAB	biogenic,in-vitro
COCCNC(=O)Cn1cc(COc2ccccc2OC)nn1	227160848	SGSYXADPJFNOGD-UHFFFAOYSA-N	320.349	0.628	0	40	DCAB	
Cc1cc(CN2C[C@@H]3COC[C@]3(C(=O)N3CCCO3)C2)no1	96208828	MZZSMKHICFYTHB-IUODEOHRSA-N	307.350	0.595	0	40	DCAB	
COCCN1C(=O)C[C@H]2[C@H]1CCN2C(=O)c1ccncc1F	96063838	BUHHXIYMVSIALE-OLZOCXBDSA-N	307.325	0.683	0	40	DCAB	
CN(C)C(=O)c1cnn2c([C@H]3CCCCN3CCO)ccnc12	257343514	ZTIBNHKOJWRHJW-CYBMUJFWSA-N	317.393	0.950	0	40	DCAB	
COCC(=O)N1C[C@H]2OCC(=O)N(Cc3ccc(F)cc3)[C@@H]2C1	257329904	XLZBSUPWCIMPFS-ZIAGYGMSSA-N	322.336	0.410	0	40	DCAB	
O=C(Cn1ncccc1=O)N1CC[C@@H](Oc2ccncc2)C1	253473645	WXGSZSNRBISKTB-CYBMUJFWSA-N	300.318	0.318	0	40	DCAB	
CNc1cncc([C@@H]2CCCN2C(=O)CN2CCCC2=O)n1	257341106	ZIVPMCIWZNRBEH-LBPRGKRZSA-N	303.366	0.804	0	40	DCAB	
CN(C)C[C@@]1(O)CCN(C(=O)CCn2nnc3ccccc32)C1	257291619	QHWNUVHXAZLNLU-INIZCTEOSA-N	317.393	0.346	0	40	DCAB	
COc1nc(CNC(=O)c2ccco2)nc(N2CCOCC2)n1	575604033	OTVPOKHXORMIGK-UHFFFAOYSA-N	319.321	0.240	0	40	DCAB	
COCCNC(=O)[C@@H]1CN(C(=O)C2CCC2)Cc2cncn21	585095982	WHSRVHMFKKGLAN-ZDUSSCGKSA-N	306.366	0.329	0	40	DCAB	
O=C(c1cccc2c1OCCO2)N1CC(Cn2cncn2)C1	888107174	VJCXGAUBHLYZPC-UHFFFAOYSA-N	300.318	0.822	0	40	DCAB	
Cc1cn([C@@H]2CN(Cc3scnc3C)C[C@H]2O)c(=O)nc1O	1615156113	LKAAYHZGNYIVFK-GHMZBOCLSA-N	322.390	0.440	0	40	DCAB	
Cc1nc(C)c(CC(=O)Nc2ccc(C(N)=O)cc2)c(=O)[nH]1	19937460	DLWNMSVHMDBBCE-UHFFFAOYSA-N	300.318	0.667	0	40	DCAB	
COc1cc(N2CCC(NS(=O)(=O)C3CC3)CC2)ncn1	1889109989	MWWROOBBUYXLPZ-UHFFFAOYSA-N	312.395	0.536	0	40	DCAB	
COc1ccc2nnc(CNC(=O)c3cc(C4CC4)n[nH]3)n2n1	244969140	HABHNJGAWWGVPD-UHFFFAOYSA-N	313.321	0.663	0	40	DCAB	
CCn1cc(CN2C[C@H](C(=O)NC)C3(CCOCC3)C2)cn1	2056225304	KADHLBPGRKLCIX-CQSZACIVSA-N	306.410	0.878	0	40	DCAB	
CCn1cc(CN2CCO[C@@]3(CO[C@@H](C(=O)NC)C3)C2)cn1	2056225732	ABILGHCIQICOJF-UKRRQHHQSA-N	308.382	0.009	0	40	DCAB	
COC1(CC(=O)N2CC[C@H]3CN(S(C)(=O)=O)C[C@H]32)CCC1	1565544119	KXDVUYZAYYOGAY-NWDGAFQWSA-N	316.423	0.438	0	40	DCAB	
Cc1cnc2c(c1NCc1ccncc1)c(=O)n(C)c(=O)n2C	12226865	GJSAHPYBIPFXOW-UHFFFAOYSA-N	311.345	0.948	0	40	DCAB	
Cc1nn(C)c(C(=O)N[C@@H](C)CN2CCOCC2)c1Cl	20028530	DLMDXCCEFUSVLA-VIFPVBQESA-N	300.790	0.832	0	40	DCAB	
Cc1nnnn1[C@@H](Cc1ccc(F)cc1)C(=O)N1CCOCC1	40540058	OWKPZFMLQQNLSK-AWEZNQCLSA-N	319.340	0.763	0	40	DCAB	
CCc1nc(C)c(C(=O)NCCN2CCN(C(C)=O)CC2)s1	51468855	ULSVJQMTSAQQJY-UHFFFAOYSA-N	324.450	0.908	0	40	DCAB	
O=C(C[C@H](NC[C@@H]1CCCO1)C(=O)O)Nc1ccc(O)cc1	202819	XRBXDCNTCKGLNP-STQMWFEESA-N	308.334	0.943	0	40	DCAB	
Cc1nc2ccccc2c(=O)n1CCC(=O)N1CCNC(=O)C1	29760255	WIUSLMUAQPCQHO-UHFFFAOYSA-N	314.345	0.053	0	40	DCAB	
CN(C)S(=O)(=O)N[C@H]1CCN(c2ccc(F)cc2F)C1	69326571	RRLPZOFLXJVYPP-JTQLQIEISA-N	305.350	0.940	0	40	DCAB	
Cn1cc([C@](C)(O)CNC(=O)[C@@H]2COc3ccccc32)cn1	78939681	MPXDSTZGCLHVLK-CZUORRHYSA-N	301.346	0.920	0	40	DCAB	
CCCCCNC(=O)C1CCN(S(=O)(=O)N(C)C)CC1	10329744	YWZJAENMUUJDJJ-UHFFFAOYSA-N	305.444	0.811	0	40	DCAB	
Cn1ncnc1CNC(=O)N1CCO[C@H](Cc2ccccc2)C1	97035152	MJQIIIILHJIVRN-CQSZACIVSA-N	315.377	0.968	0	40	DCAB	
COCCCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(F)cc1	9973967	CNQUDRLPOCPKRT-JTQLQIEISA-N	318.370	0.645	0	40	DCAB	
COCCOCCCNC(=O)c1cccc(OCC(N)=O)c1	47631513	SXSKXXLXNBBLRN-UHFFFAOYSA-N	310.350	0.334	0	40	DCAB	
NC(=O)[C@@H]1CCN(C(=O)[C@H]2CCCN2Cc2ccccc2)C1	106830193	AVWGNDJOFLKKSK-HUUCEWRRSA-N	301.390	0.985	0	40	DCAB	
CSC[C@@](C)(O)CNC(=O)c1ccccc1-n1cnnn1	72291775	FYEYXJKVNDZZEU-ZDUSSCGKSA-N	307.379	0.506	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc(COn2nnc3ccccc32)o1	58085144	AXAMSGZCXUQQFS-UHFFFAOYSA-N	322.346	0.903	0	40	DCAB	
O=C(NCCNc1ncccn1)c1ccnc(-n2ccnc2)c1	58127238	YJCHLHHVKKKJFX-UHFFFAOYSA-N	309.333	0.899	0	40	DCAB	
COc1ccccc1CCNC(=O)N[C@@H]1CCS(=O)(=O)C1	44892457	SYOAFPVBYUSXSO-GFCCVEGCSA-N	312.391	0.724	0	40	DCAB	
COc1cc2c(cc1OC)-c1c(C=O)c(=O)[nH]c(=O)n1CC2	2111911	HBJHUJYZKAJOFS-UHFFFAOYSA-N	302.286	0.589	0	40	DCAB	biogenic
CCc1nnsc1C(=O)NC[C@@H](C)N1CCN(CC)CC1	44941489	GGSIGQSOJZPXQC-LLVKDONJSA-N	311.455	0.856	0	40	DCAB	
CCN(C[C@@H]1CCOC1)C(=O)NC[C@@H]1CCS(=O)(=O)C1	48286914	LGJDWFUWUINSOV-RYUDHWBXSA-N	304.412	0.489	0	40	DCAB	
Cc1nc(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)cs1	44901679	RIHMNQDPKIZXNN-SECBINFHSA-N	314.367	0.012	0	40	DCAB	
O=C(Cn1nc2ccccn2c1=O)N(C[C@@H]1CCOC1)C1CC1	44940991	SZYRACYRCSZIOI-LBPRGKRZSA-N	316.361	0.524	0	40	DCAB	
Cc1cnn(C[C@@H]2CN(CCCN3CCCC3=O)CCO2)c1	69452070	ICECHNXBNZIAKL-HNNXBMFYSA-N	306.410	0.905	0	40	DCAB	
CC[C@H](C(N)=O)N1CCN(Cc2ccc3c(c2)OCCO3)CC1	65577804	YICDEUYMLMKGTO-CQSZACIVSA-N	319.405	0.839	0	40	DCAB	
O=C(CN1C(=O)NC2(CCCCCC2)C1=O)NC[C@H]1CCCO1	6548806	TXSXRRDMFOVCAY-GFCCVEGCSA-N	323.393	0.926	0	40	DCAB	
O=C([C@H]1CCS(=O)(=O)C1)N1CCCC[C@H]1Cn1cccn1	69709362	ZVPPBTCABTXUDH-STQMWFEESA-N	311.407	0.699	0	40	DCAB	
C[C@H](C(=O)N1CCOCC1)N1CCC[C@H](Cn2cncn2)C1	69873337	OMNKPVBRMLZXHI-KGLIPLIRSA-N	307.398	0.237	0	40	DCAB	
CN(CC(=O)Nc1ccn(C)n1)S(=O)(=O)c1cccs1	18949001	IKIITUQHUMYYBM-UHFFFAOYSA-N	314.392	0.741	0	40	DCAB	
O=C1NC(=O)[C@H](CC(=O)N2CCC[C@H]2Cc2cccc(F)c2)N1	71821299	RCARWTYPOHKXJO-STQMWFEESA-N	319.336	0.957	0	40	DCAB	
CS(=O)(=O)CCCN1CCN(CC2CCCC2)C(=O)C1	95973839	RIMHJEWRIWEPGK-UHFFFAOYSA-N	302.440	0.756	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CCO1	42627908	URZDHBXBWFSZOO-VIFPVBQESA-N	312.347	0.427	0	40	DCAB	
O=C(NCCO)C(=O)Nc1ccc(Br)cc1F	303047827	XOBQKDQGEJPXFC-UHFFFAOYSA-N	305.103	0.635	0	40	DCAB	
C/C(=C/C=C/[C@@H](C)C(=O)O)[C@@H]1CN[C@@H](C(=O)O)[C@@H]1CC(=O)O	71757988	VZFRNCSOCOPNDB-BTUBUTALSA-N	311.334	0.973	0	40	DCAB	
Cc1noc([C@@H](C)OC(=O)[C@H]2CCCCN2S(C)(=O)=O)n1	78985955	JQTDKPIYZFHMPF-PSASIEDQSA-N	317.367	0.796	0	40	DCAB	
Cn1ccnc1CN[C@@H]1CO[C@H](CNC(=O)CC(C)(C)C)[C@H]1O	77263913	FNMPYYNWCPKUQH-JMSVASOKSA-N	324.425	0.190	0	40	DCAB	biogenic,in-vitro
CCOC[C@@H]1CN(C(=O)NCCc2ncc(C)cn2)CCO1	527834046	PZRXLLOKSBIYKD-ZDUSSCGKSA-N	308.382	0.774	0	40	DCAB	
CC(C)c1cc(C(=O)N2CCOCC2)nc(N2CCOCC2)n1	96100959	BSBPZOTXVYKYNQ-UHFFFAOYSA-N	320.393	0.909	0	40	DCAB	
Cc1n[nH]c(C[C@@H]2OC[C@H]3CN(c4ncccn4)CC[C@@H]23)n1	96207406	RXCKRFABIUVRRY-UPJWGTAASA-N	300.366	0.987	0	40	DCAB	
COCC(=O)N1CCN(c2ccc(-n3cccc3)nn2)CC1	90607774	DKTVOXAOMGSVKK-UHFFFAOYSA-N	301.350	0.562	0	40	DCAB	
O=C1NC(=O)N2CCN(C(=O)c3ccnc4ccccc34)C[C@@H]12	539808318	MOUSBBZCYLLOHC-ZDUSSCGKSA-N	310.313	0.611	0	40	DCAB	
CCn1cc(C(=O)N2CCO[C@@H](c3nccnc3NC)C2)cn1	257335098	YIRGYHQZPRPXNN-GFCCVEGCSA-N	316.365	0.948	0	40	DCAB	
O=C(CCn1ccccc1=O)N1CC[C@@]2(CCCO2)[C@@H](O)C1	257316290	VEYVFXXFKLEOMX-BBRMVZONSA-N	306.362	0.381	0	40	DCAB	
Cn1cnc(C(=O)NC[C@]2(O)CCCN(c3ccccn3)C2)c1	257217485	CZEBRVAQWSNGRB-MRXNPFEDSA-N	315.377	0.576	0	40	DCAB	
CC(C)C(=O)N1C[C@H]2OC[C@@H](CNC(=O)c3ccnnc3)[C@H]2C1	575404290	AVFOTQWDXXRBKG-MGPQQGTHSA-N	318.377	0.336	0	40	DCAB	
CCS(=O)(=O)N1CCOC[C@](O)(COc2ccccc2)C1	585277934	ZAQNXFUSKFVQAC-AWEZNQCLSA-N	315.391	0.478	0	40	DCAB	
Cc1nc2nc(N)nn2c(C)c1CC(=O)N1CCOC[C@@H]1C	47508669	JDJHMGKWOQWUKA-QMMMGPOBSA-N	304.354	0.113	0	40	DCAB	
CC(C)(C)OC(=O)N1CC[C@]2(C1)[C@@H](C(=O)O)CCS2(=O)=O	91302943	JLGMRHTZBBORJA-RNCFNFMXSA-N	319.379	0.885	0	40	DCAB	
C[C@H](OC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)NC1CC1	5586090	JBOJAFFYKVXXBL-VIFPVBQESA-N	311.359	0.914	0	40	DCAB	
CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](Oc2ccccc2)[C@H]1O	12483219	HBEIKIAVSDCRBA-RKQHYHRCSA-N	308.334	0.238	0	40	DCAB	biogenic,in-vitro
CCOC(=O)[C@@H](SC1=NN1c1cc(C)nc(N)n1)C(C)=O	16847990	MGCHKRVBQASSJI-WFVOFKTRSA-N	309.351	0.712	0	40	DCAB	
CC(C)c1nc2n(n1)[C@H](C(=O)NC[C@@H]1CCCO1)CC(=O)N2	18029846	LXJIJUCVJZREIZ-UWVGGRQHSA-N	307.354	0.580	0	40	DCAB	
CCOc1ccc(NC(=O)CCn2[nH]c(=O)ccc2=O)cc1	7327437	YFVGYANPCFTWOD-UHFFFAOYSA-N	303.318	0.964	0	40	DCAB	
CCc1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)ncn1	1888863985	QEUDSHPRNHOUFI-UHFFFAOYSA-N	320.374	0.616	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)N[C@@H](C)[C@H]2CCCO2)o1	27907438	IPUYFUNCGLMOER-DTWKUNHWSA-N	302.352	0.485	0	40	DCAB	
O=C(NCCN1CCOCC1)c1cc(=O)[nH]c2ccccc12	33028063	IAHSGEMLVJNRRT-UHFFFAOYSA-N	301.346	0.590	0	40	DCAB	
CN(C)[C@H]1CC2(CCN(Cc3cnn(C)c3)CC2)OC[C@]1(C)O	2037849865	XILRMVNRIRTBCL-HOTGVXAUSA-N	322.453	0.856	0	40	DCAB	
O=C(NCCCN1CCOCC1)c1nc(-c2ccccn2)no1	20677151	ATHYBUJXUOZIBP-UHFFFAOYSA-N	317.349	0.584	0	40	DCAB	
CCNS(=O)(=O)CCNC(=O)Cc1cccc(F)c1F	87338282	ZSROCNGWFJUEHK-UHFFFAOYSA-N	306.334	0.563	0	40	DCAB	
Cc1n[nH]c([C@@H]2CN([C@H](C)C(=O)Nc3cc(C)on3)CCO2)n1	76042578	UQBWEHBEJOTCTL-KOLCDFICSA-N	320.353	0.810	0	40	DCAB	
CCc1cc(CNC(=O)N2CCN(Cc3ccon3)CC2)[nH]n1	76088533	JFPSTYJDKQLZRH-UHFFFAOYSA-N	318.381	0.988	0	40	DCAB	
NS(=O)(=O)c1ccc(OCCOC(=O)[C@@H]2CCCO2)cc1	21443441	KVOYSPBDMQKPMG-LBPRGKRZSA-N	315.347	0.435	0	40	DCAB	
CCOC(=O)[C@H](C[C@@](CO)(C(C)=O)C(=O)OCC)C(C)=O	1670538	VTQKQEPGWWARIG-BXUZGUMPSA-N	302.323	0.276	0	40	DCAB	
O=S(=O)(NCCOc1ccc(F)cc1)N1CCOCC1	32808885	PGFWWTIHBCJXNF-UHFFFAOYSA-N	304.343	0.371	0	40	DCAB	
O=C(NCCN1CCOCC1)NCc1ccc2c(c1)OCO2	41450721	LPSSXJAECASEIJ-UHFFFAOYSA-N	307.350	0.547	0	40	DCAB	
COc1ccc(N2C[C@@H](C(=O)NC(C)(C)C(N)=O)CC2=O)cc1	57051001	JISWSDLLBZFCKM-JTQLQIEISA-N	319.361	0.428	0	40	DCAB	
CC(C)[C@H](CNC(=O)[C@@H](C)n1cncn1)N1CCN(C)CC1	42582862	AEAHNJNIXDMMPG-KGLIPLIRSA-N	308.430	0.227	0	40	DCAB	
COC[C@](C)(NC(=O)COc1cccc(C(C)=O)c1)C(N)=O	72281138	CRXUGKYCGZHWBB-HNNXBMFYSA-N	308.334	0.275	0	40	DCAB	
O=C(NCC1CCN(C(=O)[C@H]2CCCO2)CC1)[C@H]1CCCO1	1456989	XYSSQLSRICWXBQ-ZIAGYGMSSA-N	310.394	0.699	0	40	DCAB	
Cc1cc(C)c(OCC(=O)NCCCS(N)(=O)=O)c(C)c1	69455609	MLGGITWMNOWKOA-UHFFFAOYSA-N	314.407	0.785	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCCCNS(C)(=O)=O)cc1C	44784137	PAFVWDDKDITQMJ-UHFFFAOYSA-N	320.436	0.521	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H]1C(=O)NCCCN1CCCCC1	44893764	AHSDECBLPYFJNW-ZDUSSCGKSA-N	317.455	0.403	0	40	DCAB	
CCSc1ccc(NC(=O)NCCNS(C)(=O)=O)cn1	58438435	SYFCPBTZUWBHDN-UHFFFAOYSA-N	318.424	0.864	0	40	DCAB	
O=C1COc2cc(C(=O)NCc3nnc4n3CCC4)ccc2N1	36392618	PRSSTFUSRPRFJR-UHFFFAOYSA-N	313.317	0.485	0	40	DCAB	
O=C1CCCN1C(=O)CSc1nnnn1-c1ccccc1	3435970	WISDEHNLINSFFO-UHFFFAOYSA-N	303.347	0.903	0	40	DCAB	
CCn1c(C2CCN(S(=O)(=O)N(C)C)CC2)n[nH]c1=S	69583765	POIGODFKXBVXOT-UHFFFAOYSA-N	319.456	0.946	0	40	DCAB	
CCCS(=O)(=O)CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1C	69952007	DQPOPXLRZDIYKQ-QWHCGFSZSA-N	302.440	0.896	0	40	DCAB	
O=C(NCCO)[C@H]1CCCN(c2nc(Cl)nc3[nH]cnc23)C1	13569306	GUSADNYVDLDLDM-QMMMGPOBSA-N	324.772	0.331	0	40	DCAB	
COCCN(C)S(=O)(=O)NC[C@@H](c1cccs1)N(C)C	69738022	XUTJLLCRWMYAFR-NSHDSACASA-N	321.468	0.763	0	40	DCAB	
COc1ccccc1C(=O)NN1C(=O)[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C1=O	18057536	DUDMCOLAOVMIEZ-MPZDIEGVSA-N	314.297	0.278	0	40	DCAB	
COC(=O)C1=NO[C@@H](C(=O)Nc2ccc3c(c2)CCC(=O)N3)C1	65490900	VCMUEVAWOPCDNM-GFCCVEGCSA-N	317.301	0.828	0	40	DCAB	
O=C1CN(C(=O)CN(Cc2ccco2)C2CCCC2)CCN1	65549221	KMGTUYAUXUNRQJ-UHFFFAOYSA-N	305.378	0.983	0	40	DCAB	
Cn1ccs/c1=N\C(=O)Cn1cnc2ccccc2c1=O	7191692	PYDDZFDIOHKCTB-PEZBUJJGSA-N	300.343	0.924	0	40	DCAB	
COc1cc2c(cc1OC)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	26297001	HNFSAKBNYBLIHB-SECBINFHSA-N	318.285	0.105	0	40	DCAB	
Cc1noc(C)c1CN1CCN(C(=O)c2nccnc2N)CC1	89529360	POHPPSPYCLIYGK-UHFFFAOYSA-N	316.365	0.622	0	40	DCAB	
CCOC(=O)N1CCC(NCc2c(N)ncnc2OC)CC1	75104025	WQCQWPNJFYLGKH-UHFFFAOYSA-N	309.370	0.778	0	40	DCAB	
C[C@@H](O)[C@H]1CCCCN1S(=O)(=O)CCCN1CCOCC1	408243126	CLGKSMKJDPLGPZ-ZIAGYGMSSA-N	320.455	0.274	0	40	DCAB	
CNC(=O)c1cc(S(=O)(=O)N[C@@H](C)COC)ccc1C	408607050	PWJZJHCRXUDTGV-JTQLQIEISA-N	300.380	0.668	0	40	DCAB	
O[C@]1(CN2CCC(OCc3ccccn3)CC2)CNCCOC1	77357664	FNGLIJILJSXZCP-KRWDZBQOSA-N	321.421	0.414	0	40	DCAB	
CNC(=O)[C@@H](C1CC1)N1CCC[C@H]1C(=O)NCc1ccccn1	225404643	VKLISHXZNQJQBS-LSDHHAIUSA-N	316.405	0.687	0	40	DCAB	biogenic,in-vitro
Cc1ccc([C@@](C)(O)CNC(=O)c2nc3nccc(C)n3n2)o1	80901460	TZHPBLIUTAFIMS-HNNXBMFYSA-N	315.333	0.972	0	40	DCAB	
CNC(=O)[C@@H]1C[C@H]2CN(CC3CCOCC3)C[C@H]2N1C(C)C	96054242	YXCNHHKWYCFXQX-HRCADAONSA-N	309.454	0.942	0	40	DCAB	
Cc1nnc(C[C@H]2C[C@H]3CN(C(=O)c4ccnnc4)C[C@H]3O2)o1	96216287	RMKRSUCJDZFJAD-YNEHKIRRSA-N	315.333	0.640	0	40	DCAB	
CN(Cc1cc[nH]n1)C(=O)[C@H]1CC[C@@H](C(F)(F)F)NC1=O	330736894	MNYJBSOOEMAOAN-IUCAKERBSA-N	304.272	0.825	0	40	DCAB	
CN1C(=O)CO[C@H]2CN(C(=O)c3cccc4c3OCCO4)C[C@@H]21	257337381	YSOIVWNMGCYEJH-AAEUAGOBSA-N	318.329	0.139	0	40	DCAB	
Cc1c[nH]c([C@H]2COCCN2C(=O)c2cnn3cccnc23)n1	257324581	WPIAHBVDEOJPGK-GFCCVEGCSA-N	312.333	0.975	0	40	DCAB	
CNC(=O)[C@]1(c2cnccn2)CCCN1Cc1ccn(C)n1	257270015	MSLFWAHYQHRNFY-OAHLLOKOSA-N	300.366	0.447	0	40	DCAB	
O=C([C@@H]1CN(c2ccc(F)cc2)CCN1)N1CCC(CO)CC1	257220405	DKSDUDYRAPLNCG-INIZCTEOSA-N	321.396	0.835	0	40	DCAB	
CNC(=O)CC[C@]1(O)CCCN(C(=O)Cn2ccnc2C)C1	585275815	AITSIIFBMWZAGN-OAHLLOKOSA-N	308.382	0.071	0	40	DCAB	
CC(C)CN1CCO[C@@H](CNS(=O)(=O)C[C@@H]2CCOC2)C1	69700478	OCRJMGAGSXRBDS-KGLIPLIRSA-N	320.455	0.299	0	40	DCAB	
CN1C[C@@H]2OCCS(=O)(=O)N(Cc3cccc(F)c3)[C@@H]2C1	1534645929	VJROEQSKOUACKF-KGLIPLIRSA-N	314.382	0.670	0	40	DCAB	
O=C(CCCO)NCCCCCCCNC(=O)CCCO	5043730	UJGZHBPXXIZYLG-UHFFFAOYSA-N	302.415	0.714	0	40	DCAB	
CCOCCCNC(=O)c1c(O)nc2scc(C)n2c1=O	10166689	CDQQSZAOBUDQKX-UHFFFAOYSA-N	311.363	0.926	0	40	DCAB	
O=C(OCc1ccccc1)N1CC[C@@H]2NCCS(=O)(=O)[C@@H]2C1	585670833	QEGFXBBLBIHMGP-UONOGXRCSA-N	324.402	0.784	0	40	DCAB	
CC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1nnnn1C	6643603	CSUXAVFJLCKRRY-GFCCVEGCSA-N	319.390	0.619	0	40	DCAB	
Cn1c(N2CC(Oc3ccnc(C(N)=O)c3)C2)nc2cccnc21	1889175196	UJVOYNYMAQHOES-UHFFFAOYSA-N	324.344	0.730	0	40	DCAB	
Cc1nc2ncnn2c(N2CC[C@@H](N3CCOC3=O)C2)c1C	853808998	KFZXZSTVJPLMLV-LLVKDONJSA-N	302.338	0.772	0	40	DCAB	
Cc1cncc(C(=O)N2CC[C@H]3COCC(=O)N(C)[C@H]3C2)c1	2037985060	WRZILJCWNUTILU-JSGCOSHPSA-N	303.362	0.709	0	40	DCAB	
O=C(NCC1CC1)[C@@H]1C[C@@]12CCN(C(=O)[C@H]1[C@H]3COC[C@H]31)C2	1565548457	DHYXRGWDWAQPAG-IQNXINDISA-N	304.390	0.644	0	40	DCAB	
Cn1cnc(C(=O)N2CCC3(CC(NC(=O)C4CC4)C3)C2)n1	1565544784	REUBENLXYQHMAI-UHFFFAOYSA-N	303.366	0.336	0	40	DCAB	
CSc1ccc(S(=O)(=O)N[C@@H]2C=CS(=O)(=O)C2)cc1	4783662	GLSZCWCVLABYBL-SECBINFHSA-N	319.429	0.998	0	40	DCAB	
CN1CC(=O)N(c2cccnc2)C[C@@]12CCN(c1ncccn1)C2	2055812394	GFTVIUQEJXCEKP-KRWDZBQOSA-N	324.388	0.799	0	40	DCAB	
CCOC(=O)[C@@H]1C(=O)C[C@H](C(=O)OCC)N1C(=O)OCC	1857793088	GKQFTUVASKINEE-SCZZXKLOSA-N	301.295	0.281	0	40	DCAB	
O=C(CN1CCN(C(=O)Cc2ccccc2F)CC1)NC1CC1	32748113	VSBWCILNKJLTQI-UHFFFAOYSA-N	319.380	0.791	0	40	DCAB	
COC(=O)CCN[C@H](C(=O)O)C(C)(C)SCCC(=O)OC	1677626	XNQGQKYMHGYJAG-LLVKDONJSA-N	321.395	0.667	0	40	DCAB	
Cc1nn(CC(=O)N2CC[C@H](C(N)=O)C2)c(=O)c2ccccc12	41129557	KZGMHMIWHQDSAK-NSHDSACASA-N	314.345	0.039	0	40	DCAB	
O=C(Cn1cc(Br)ccc1=O)NC[C@H]1CCOC1	41366033	GMUFFLLHKGIDKF-SECBINFHSA-N	315.167	0.764	0	40	DCAB	
Cc1cc(NC(=O)[C@H]2CCCCN2S(C)(=O)=O)n(C)n1	41830076	STZAECMALPPEQK-SNVBAGLBSA-N	300.384	0.481	0	40	DCAB	
C[C@H](c1ccc(F)c(F)c1)N(C)CC(=O)N1CCNC(=O)C1	24250891	QLIWECDKDKYZDU-SNVBAGLBSA-N	311.332	0.916	0	40	DCAB	
CNC(=O)CN1CCC(NC(=O)c2cc(F)ccc2F)CC1	25230737	MNXPRKVTZWKWIC-UHFFFAOYSA-N	311.332	0.905	0	40	DCAB	
NC(=O)C1(CNC(=O)c2cc(-c3ccco3)on2)CCOCC1	57006906	IMNSODWNJCZEJW-UHFFFAOYSA-N	319.317	0.947	0	40	DCAB	
O=C(O)CN1C(=O)/C(=C2\N=C(S)NC2=O)c2ccccc21	26532664	HPOBCZJHDVDPGU-KTKRTIGZSA-N	303.299	0.245	0	40	DCAB	
CC(=O)c1sc2c(c1N)c(=O)[nH]c(=O)n2C[C@@H]1CCCO1	3329029	BQKXKPGYARMNRU-ZETCQYMHSA-N	309.347	0.715	0	40	DCAB	
C[C@@H](CN1CCOCC1)NC(=O)NC[C@@H](c1ccco1)N(C)C	44949295	CBLDOLYUEWSAHL-KBPBESRZSA-N	324.425	0.902	0	40	DCAB	
Cc1ccc(N2CCC[C@H](N(C)CCS(C)(=O)=O)C2)nn1	69920735	QGPONWXCRWOHRF-ZDUSSCGKSA-N	312.439	0.730	0	40	DCAB	
COC(=O)NCC(=O)OCCN1C(=O)c2ccccc2C1=O	48710122	YQZHRAVHBPYZSG-UHFFFAOYSA-N	306.274	0.182	0	40	DCAB	
CS(=O)(=O)c1nnc(NC(=O)CCc2cccs2)[nH]1	69568055	MWMORPSCXUPYNW-UHFFFAOYSA-N	300.365	0.841	0	40	DCAB	
C[C@@H]1Nc2nc(N)[nH]c(=O)c2N(C(=O)c2cccnc2)[C@H]1C	5130903	BTWHZQREJHEVAN-YUMQZZPRSA-N	300.322	0.596	0	40	DCAB	
CCOC(=O)C1=C(CN2CCN(CC(C)C)CC2)NC(=O)NC1	65579102	ZILQJGVKMXFJFC-UHFFFAOYSA-N	324.425	0.390	0	40	DCAB	
COCCOc1ccccc1C(=O)N1CCN(C[C@H](C)O)CC1	69876133	IYAIAZWWWMLTKM-AWEZNQCLSA-N	322.405	0.850	0	40	DCAB	
O=C(COc1ccc2c(c1)CCC2)N[C@H]1CCS(=O)(=O)C1	14181716	USEHEZZGPJPNGC-ZDUSSCGKSA-N	309.387	0.857	0	40	DCAB	
CNC(=O)COC(=O)c1cc(S(C)(=O)=O)ccc1Cl	5536092	HXNXPVIRNMZUEP-UHFFFAOYSA-N	305.739	0.646	0	40	DCAB	
CCCn1c(N)c(C(=O)CN2C[C@@H](C)C[C@H](C)C2)c(=O)[nH]c1=O	7811122	FKBOQHZGVFLNOH-QWRGUYRKSA-N	322.409	0.689	0	40	DCAB	
NC(=O)c1ccc(COC(=O)C[C@H]2CCS(=O)(=O)C2)cc1	16551138	AVFNKGFAAOXBLA-LLVKDONJSA-N	311.359	0.654	0	40	DCAB	
C[C@@H](O)CN1CCN(C(=O)COCCOc2ccccc2)CC1	70020717	LGAAZTWFWBHGBA-OAHLLOKOSA-N	322.405	0.607	0	40	DCAB	
Cc1ccccc1[C@H](CC(=O)NC(C)(C)C(N)=O)NC(N)=O	71824266	MULCOKIDTSOLQN-NSHDSACASA-N	306.366	0.475	0	40	DCAB	
O=C1C[C@@H](c2ccccc2)N(C(=O)[C@H]2COCCO2)CCN1	71821279	YHZOAKPEPATMTQ-UONOGXRCSA-N	304.346	0.492	0	40	DCAB	
O=c1c(F)cn([C@H]2CCCO2)c(=O)n1C[C@@H](O)C(F)(F)F	97377992	MIJYTXGISLTZLP-HTQZYQBOSA-N	312.219	0.381	0	40	DCAB	
Cc1sc(=O)n(CCC(=O)N[C@H]2CCC[C@H]2C(N)=O)c1C	84061888	YPMMDOCLFRKTRN-MNOVXSKESA-N	311.407	0.687	0	40	DCAB	
CC[C@@H]1CN(C(=O)c2nccnc2N)C[C@H]1N1CCOCC1	84735960	ZTWHLODCEUEELM-VXGBXAGGSA-N	305.382	0.242	0	40	DCAB	
O=C(O)[C@@H]1CCCN(C(=O)[C@@H]2CCCN(C(=O)C3CC3)C2)C1	95949208	GCSRRHHONNPVLO-CHWSQXEVSA-N	308.378	0.958	0	40	DCAB	
COC(CN(CCCO)S(=O)(=O)N1CCCCCC1)OC	95946051	FBSKAPWZMJHSFI-UHFFFAOYSA-N	324.443	0.411	0	40	DCAB	
O=C(N[C@H]1CCCNC1=O)c1ccc(-c2ccco2)[nH]c1=O	75126152	XIVYPVRQCAVLGJ-NSHDSACASA-N	301.302	0.643	0	40	DCAB	
O=C(NCc1cc[nH]n1)N1CCN(Cc2ccncc2)CC1	89765080	OJQHNFAVVFAIMJ-UHFFFAOYSA-N	300.366	0.832	0	40	DCAB	
CN1C(=O)N[C@@](C)([C@H]2CCCN(CCn3cccn3)C2)C1=O	89914264	LNQBNYBNJPXQRZ-WFASDCNBSA-N	305.382	0.535	0	40	DCAB	
CNC(=O)[C@]1(C)CN(Cc2nc3ccccc3n2C)CCO1	72379539	KUERDGNRUWMJPG-INIZCTEOSA-N	302.378	0.910	0	40	DCAB	
O=C(NCC(=O)N1CC[C@@H](O)C1)c1ccc(Br)o1	61706334	UDGHOHXGOXCAPK-SSDOTTSWSA-N	317.139	0.365	0	40	DCAB	
Cc1ccc(CN(Cc2nc(N)cc(=O)[nH]2)S(C)(=O)=O)cc1	49468807	ZMEJJWLJEOLJTO-UHFFFAOYSA-N	322.390	0.622	0	40	DCAB	
O=C([C@@H]1COC[C@H]2CN(C3CCOCC3)C[C@@H]12)N1CCCO1	96038658	WQOHFKOBUZAJOT-BPLDGKMQSA-N	310.394	0.524	0	40	DCAB	
CC(C)n1cc(S(=O)(=O)N2CC[S@@](=O)C(C)(C)C2)cn1	96461887	YVBRDYLBUXSGJI-IBGZPJMESA-N	319.452	0.996	0	40	DCAB	
Cc1ccc(CS(=O)(=O)NC[C@H]2Cn3nncc3CO2)cc1	96069255	XFWWTOOGUBGRGR-AWEZNQCLSA-N	322.390	0.605	0	40	DCAB	
CCS(=O)(=O)N1CC[C@@]2(CC(=O)N(c3cncnc3)C2)C1	96077952	BJPVMLRSJHPIQU-CYBMUJFWSA-N	310.379	0.255	0	40	DCAB	
CN(C)C(=O)CO[C@@H]1CCOC2(C1)CN(c1ncc(F)cn1)C2	248051489	XMIQGTGCEANJTK-GFCCVEGCSA-N	324.356	0.458	0	40	DCAB	
CNC(=O)[C@@H]1COC2(CN(C(=O)CC3=CCCCC3)C2)CN1C	248087913	TWFFXCQDJPFXNR-AWEZNQCLSA-N	321.421	0.535	0	40	DCAB	
Cc1cc(N2CC[C@H](N[C@@H]3CCCC[C@H]3C(N)=O)C2=O)n(C)n1	253370433	QVSQZTHOTZUHHM-UPJWGTAASA-N	319.409	0.468	0	40	DCAB	
CCO[C@@H]1C[C@@H]1C(=O)N(C)CC(=O)N1CCC(C(=O)O)CC1	262494883	GVZRKDAQXXQHKZ-NWDGAFQWSA-N	312.366	0.193	0	40	DCAB	
NC(=O)C1CCC(NC(=O)c2ccc(OCC(=O)O)cc2)CC1	659755881	JQLMHZMJIOORGX-UHFFFAOYSA-N	320.345	0.924	0	40	DCAB	
COc1ccc2c(c1)N(S(=O)(=O)c1cnnn1C)CCC2	585094091	ADUMIGBNSJIIKJ-UHFFFAOYSA-N	308.363	0.965	0	40	DCAB	
Cc1noc(CC(=O)N2Cc3ccnn3CC[C@H]2CN(C)C)n1	585098122	UIPWAJYCPDMEQF-LBPRGKRZSA-N	318.381	0.480	0	40	DCAB	
CN(C)C/C=C/C(=O)N(C)[C@@H]1CCC[C@@H](N2CCCC2)[C@@H]1O	585289741	MWOVYKLXVUNYFC-FLNGQWPJSA-N	309.454	0.940	0	40	DCAB	
Cc1cccc(-n2nnc(C(=O)N3CC[C@@H](C(N)=O)C3)c2C)c1	56877262	UTGCVTJIZQBNFO-GFCCVEGCSA-N	313.361	0.832	0	40	DCAB	
O=S1(=O)CC[C@H](S(=O)(=O)n2cnc3ccccc32)C1	35289651	JZMSNHONQHOXRX-VIFPVBQESA-N	300.361	0.401	0	40	DCAB	
Cc1ccnc(N2C[C@H]3CN(C(=O)c4cn(C)nn4)C[C@@H]3C2)n1	1888843177	VZLWIYGIHVWIPN-VXGBXAGGSA-N	313.365	0.122	0	40	DCAB	
C[C@@H]1C[C@H]1CNC(=O)Cn1cc(Br)c(=O)[nH]c1=O	32384705	RHAZONHAUMRLMD-RQJHMYQMSA-N	316.155	0.071	0	40	DCAB	
CC(C)(C)c1noc(CCC(=O)N[C@H]2CCS(=O)(=O)C2)n1	32977388	XAVXIYYPTUFDQH-VIFPVBQESA-N	315.395	0.603	0	40	DCAB	
COC(=O)Nc1ccc(S(=O)(=O)NCC(OC)OC)cc1	4248103	AFPRBTYRXHTFPE-UHFFFAOYSA-N	318.351	0.762	0	40	DCAB	
OCCN(CCO)C[C@@H](O)COC12CC3CC(CC(C3)C1)C2	10434656	OGICOODSYAEWNY-YYUOFMGYSA-N	313.438	0.619	0	40	DCAB	
CNC(=O)NC(=O)CCN1CCN(Cc2cccs2)CC1	40494029	KZCSFAWAOAPTMW-UHFFFAOYSA-N	310.423	0.711	0	40	DCAB	
O=C(Cn1ccc(C(F)(F)F)n1)N[C@H]1CCCCNC1=O	40521959	HSWVOOJKWXPHHI-QMMMGPOBSA-N	304.272	0.687	0	40	DCAB	
COCCN1C[C@H](C(=O)NC[C@H]2Cc3ccccc3O2)CC1=O	46277572	DBJZYGUZOKSUPI-ZIAGYGMSSA-N	318.373	0.601	0	40	DCAB	
CS(=O)(=O)N1CC[C@H]2NC(=O)N(Cc3ccccc3)C(=O)[C@H]21	4260743	BQLGVBFUXNYNQR-NEPJUHHUSA-N	323.374	0.141	0	40	DCAB	biogenic,in-vitro
CS(=O)(=O)N1CCN(C(=S)N[C@H]2C[C@H]3CC[C@H]2C3)CC1	102598419	SJVGEJSXUISJDM-SRVKXCTJSA-N	317.480	0.627	0	40	DCAB	
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(c1ccccc1)c1ccccc1	4962320	WFEHCZZKICVZRS-DDBAPUKQSA-N	318.369	0.254	0	40	DCAB	
CNC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)NC)[C@@H]1c1ccccc1	104608878	VFXUVORYQMYBIP-WVZRYYJFSA-N	318.373	0.218	0	40	DCAB	
Cc1nn(CC(=O)N[C@@H](C)CN2CCOCC2)cc1Cl	22238446	ICEUXSHRATWQFA-JTQLQIEISA-N	300.790	0.682	0	40	DCAB	
CC(CO)(CO)NC(=O)Cc1cc(F)ccc1Br	97098089	YTXRYFVIXUBGQK-UHFFFAOYSA-N	320.158	0.990	0	40	DCAB	
COCCN1CC2(CCN(S(=O)(=O)C3CC3)CC2)CC1=O	108534398	QAODNWWIGFAIMK-UHFFFAOYSA-N	316.423	0.440	0	40	DCAB	
O=C(O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)cc1	100187993	QEFAKEKZWPNTQW-MEQWQQMJSA-N	315.281	0.190	0	40	DCAB	
O=C(CNc1ccccc1N1CCC(O)CC1)N1CCNC1=O	55887984	CZSMTZJEXADZRA-UHFFFAOYSA-N	318.377	0.611	0	40	DCAB	
COc1ccc(OC)c(CNC(=O)CCN2C(=O)CCC2=O)c1	26397590	JELWRFFOOSBBTA-UHFFFAOYSA-N	320.345	0.859	0	40	DCAB	
CNS(=O)(=O)c1cccc(CNC(=O)c2cnn(C)c2C)c1	27306479	OQUFWNLKXOZTNK-UHFFFAOYSA-N	322.390	0.567	0	40	DCAB	
COC[C@H](C)NC(=O)NCc1ccc(N2CCOCC2)nc1	27334166	FGRUKLCFTQOSSI-LBPRGKRZSA-N	308.382	0.752	0	40	DCAB	
C[C@H](C(=O)NC(=O)NC(C)(C)C)N1CCC(n2cncn2)CC1	58166849	RXZVPISHIREZIU-LLVKDONJSA-N	322.413	0.928	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCCC[C@@H]2C(N)=O)c1Cl	27976230	MKSJTZAIGCMHEY-SSDOTTSWSA-N	306.775	0.102	0	40	DCAB	
COc1ccc(/C=C(/NC(C)=O)C(=O)NCCC(=O)O)cc1	2295735	XBJBLALDXSAKCQ-UKTHLTGXSA-N	306.318	0.763	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)NCCCN1CCCC1=O	14099393	NZCPHQDMNHJPQC-UHFFFAOYSA-N	301.368	0.582	0	40	DCAB	
Cc1n[nH]cc1CNCCN1CCN(c2ncccn2)CC1	97159238	UJZOWWJEUDAXNQ-UHFFFAOYSA-N	301.398	0.420	0	40	DCAB	
COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(C)=O	7308553	XOIDPYFQUJWFPX-UHFFFAOYSA-N	314.363	0.675	0	40	DCAB	
C[C@H](OC(=O)c1ccc2c(c1)OCO2)C(=O)N1CCNC1=O	9218270	ZLVBKTCVKMXGRP-QMMMGPOBSA-N	306.274	0.512	0	40	DCAB	
Cn1cc(/C=C/C(=O)c2csc(C(=O)O)c2)c(=O)n(C)c1=O	84314104	XEJUNJWRVDFZLZ-ONEGZZNKSA-N	320.326	0.740	0	40	DCAB	
Cc1cccc(CN(CC(=O)N2CCNC(=O)C2)C2CC2)c1	71810994	OMYYWOZAPYLGFV-UHFFFAOYSA-N	301.390	0.918	0	40	DCAB	
O=C(NCCCc1n[nH]c(=O)[nH]1)c1cccc(-n2cccn2)c1	75093037	NRYNXSAWXVAREZ-UHFFFAOYSA-N	312.333	0.646	0	40	DCAB	
C[C@@H](CN1CCOCC1)NC(=O)NCc1nnc2ccccn12	89900542	VEKYBNSUICQFJG-LBPRGKRZSA-N	318.381	0.249	0	40	DCAB	
O=C(NCc1cnc2n1CCCC2)N1CCO[C@@]2(CCOC2)C1	551306454	DDSQZRNTXVAJQQ-INIZCTEOSA-N	320.393	0.920	0	40	DCAB	
CNS(=O)(=O)c1ccc(CCC(=O)NCCOC)cc1	69526314	VPOFILBHRYSJSQ-UHFFFAOYSA-N	300.380	0.290	0	40	DCAB	
Cc1cc(C(=O)N[C@H]2[C@H](O)[C@H](O)C[C@@H]2c2cccnc2)nn1C	77261798	NQOMVCXIFJAPMQ-NMFUWQPSSA-N	316.361	0.131	0	40	DCAB	biogenic,in-vitro
CCC(=O)N1CCN(c2ccc(N)cc2-n2cnnc2)CC1	70461821	XPIFNNNLLKDVSO-UHFFFAOYSA-N	300.366	0.908	0	40	DCAB	
O=C(NC[C@@]1(O)CCc2ccccc21)C(=O)NC1CCCC1	75155745	WMRGJRQHECCPPB-KRWDZBQOSA-N	302.374	0.995	0	40	DCAB	
Cc1cc(NC(=O)c2nn(C)c3c2CS(=O)(=O)CC3)no1	41120869	DFPFSVZESREBPB-UHFFFAOYSA-N	310.335	0.440	0	40	DCAB	
COC[C@H]1CCS(=O)(=O)C12CN(C(=O)c1ccc(C)nc1)C2	248126301	XAWWDXCPAPNMJU-CYBMUJFWSA-N	324.402	0.666	0	40	DCAB	
O=C(NCc1ncc[nH]1)[C@H]1CN(c2ccc(F)cc2)CCN1	257266622	MDTGOIMSFGCYSB-CYBMUJFWSA-N	303.341	0.643	0	40	DCAB	
Cn1c(O)ncc(C(=O)N[C@@]2(C)CCCC[C@H]2C(=O)O)c1=O	262880230	XQZKSHTVOJMLDO-XPTSAGLGSA-N	309.322	0.249	0	40	DCAB	
CCc1cc(CNC(=O)[C@@H]2CC[C@@H](N(C)C(C)=O)[C@H]2O)on1	585281567	ZONWAWDEKARNSJ-MCIONIFRSA-N	309.366	0.471	0	40	DCAB	
C[C@@H]1C[C@@]2(C[C@H](COc3ccccc3C(N)=O)OC2=O)C(=O)O1	5495953	XOODZJGWWGFKIA-XIZWVBILSA-N	319.313	0.802	0	40	DCAB	
CCn1nc(C)c(NC(=O)Cn2ncc3cccn3c2=O)c1C	12143256	LGFCBVFRXTWSIC-UHFFFAOYSA-N	314.349	0.968	0	40	DCAB	
Cc1nsc(N2CCC[C@H](NS(=O)(=O)C3CC3)C2)n1	1889102313	HJOIYZYOOURYHH-VIFPVBQESA-N	302.425	0.897	0	40	DCAB	
CCOCCC(=O)N1C[C@@H]2OCCN(c3cnccn3)[C@H]2C1	2056224581	WQRFFYAJGFBEEK-STQMWFEESA-N	306.366	0.319	0	40	DCAB	
CN(C)c1ccc(N2CCN([C@@H]3CCCC[C@@H]3O)CC2)nn1	2087121391	HVFRPDBPHFTLTN-KGLIPLIRSA-N	305.426	0.968	0	40	DCAB	
COC(=O)C1CCN(C(=O)N[C@@H](C(=O)OC)C(C)C)CC1	16021120	GNORATCTGMHAGD-LLVKDONJSA-N	300.355	0.779	0	40	DCAB	
Cn1cc(S(=O)(=O)NCc2ccc3c(c2)OCCO3)cn1	40528186	YZZLQQLWJHDWNP-UHFFFAOYSA-N	309.347	0.670	0	40	DCAB	
CCOCCNC(=O)N1CCN(C(=O)c2cccc(O)c2)CC1	69586591	LUTXAGJFXHJUJQ-UHFFFAOYSA-N	321.377	0.896	0	40	DCAB	
CC[C@H](C)[C@@H](NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(N)=O	4186366	WAEYXZUGCLXKFI-IVZWLZJFSA-N	301.387	0.916	0	40	DCAB	
O=[N+]([O-])C(=C1NCCN1)C(=C(Cl)Cl)N1CCOCC1	100636319	KAFDHEYDRJRCSO-UHFFFAOYSA-N	309.153	0.604	0	40	DCAB	
CCN1C(=O)[C@H]2NN=C(C(=O)c3ccc4ccccc4n3)[C@@H]2C1=O	103462792	PUPNBHXGDTUZEQ-JSGCOSHPSA-N	322.324	0.750	0	40	DCAB	
CC(C)C(=O)NCCNC(=O)c1nc2ccccc2c(=O)[nH]1	22470628	MZLYXRYOHORPHU-UHFFFAOYSA-N	302.334	0.425	0	40	DCAB	biogenic
O=C(C[C@H]1C[C@H]2CC[C@H]1C2)NCCN1CCCS1(=O)=O	106516994	ULEPOLYSTIVXNZ-RWMBFGLXSA-N	300.424	0.964	0	40	DCAB	
COC[C@@H](C)NC(=O)CN1CCN(CCc2ccccc2)CC1	25355672	SAMBTHUVVYXKGD-MRXNPFEDSA-N	319.449	0.998	0	40	DCAB	
COC[C@@H](C)NC(=O)NCc1ccc(N2CCOCC2)nc1	27334163	FGRUKLCFTQOSSI-GFCCVEGCSA-N	308.382	0.752	0	40	DCAB	
Cc1nn(C)c2ncc(C(=O)NC[C@@H]3CCS(=O)(=O)C3)cc12	44778779	ZUDKEYNHVQQRSB-JTQLQIEISA-N	322.390	0.441	0	40	DCAB	
CS(=O)(=O)N1CCCC[C@@H]1C(=O)NCCc1ccccn1	44870193	OSQILRUQJSIQTF-CYBMUJFWSA-N	311.407	0.554	0	40	DCAB	
CC[C@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)Oc1ccccc1	10039853	PQVCILAARQCCHF-CMPLNLGQSA-N	307.350	0.934	0	40	DCAB	
Cn1c(COc2cc(Cl)ccc2C(N)=O)cc(=O)n(C)c1=O	58367462	YICCFQQIZKVHCG-UHFFFAOYSA-N	323.736	0.415	0	40	DCAB	
CCn1ccc(=O)nc1SCC(=O)NC(=O)NC(C)(C)C	58304850	GMFPKAWQIAJLLX-UHFFFAOYSA-N	312.395	0.980	0	40	DCAB	
C[C@H](C(=O)NCc1cccnc1N1CCOCC1)n1cccn1	45076406	WSIUXRXDLVEVRX-CYBMUJFWSA-N	315.377	0.992	0	40	DCAB	
CCN(CC)C(=O)CN(C)CCn1nc2ccccn2c1=O	45736068	KEKURGMFKLCKCY-UHFFFAOYSA-N	305.382	0.296	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CCCN(C(=O)c2cc(C3CC3)on2)C1	29198740	SCYBGRJCDVCAOM-SNVBAGLBSA-N	313.379	0.706	0	40	DCAB	
C[C@H](OC(=O)C1=NNC(=O)CC1)C(=O)N1CCc2ccccc21	4348081	RKXXNFZYMNBTLG-JTQLQIEISA-N	315.329	0.773	0	40	DCAB	
CC[C@@H](C(N)=O)N1CCN(Cc2ccc3c(c2)OCCO3)CC1	65577800	YICDEUYMLMKGTO-AWEZNQCLSA-N	319.405	0.839	0	40	DCAB	
CNC(=O)CCNS(=O)(=O)c1cccc(C(=O)OC)c1C	66576083	XDOUIGKWTIVMDJ-UHFFFAOYSA-N	314.363	0.196	0	40	DCAB	
CN(C(=O)COC(=O)c1cccs1)[C@H]1CCS(=O)(=O)C1	7141457	KWDGESBPNIJEFI-VIFPVBQESA-N	317.388	0.550	0	40	DCAB	
Cn1cc(CN2CCCN(C(=O)c3ccc[nH]c3=O)CC2)cn1	71851710	FMPAMVWDUNEVRE-UHFFFAOYSA-N	315.377	0.457	0	40	DCAB	
C[C@H](O)CN1CCN(C[C@@H](O)COCc2cccs2)CC1	71877166	OERKKAULKQRDJC-UONOGXRCSA-N	314.451	0.624	0	40	DCAB	
CCc1nc(CN(C)[C@H]2CCN(CCn3cncn3)C2)no1	83830413	IOCYYUGLVLJFPE-LBPRGKRZSA-N	305.386	0.430	0	40	DCAB	
COc1ncnc2c1CN(CC(=O)Nc1cc(C)on1)CC2	97202532	YJVGNYJQQCPKIJ-UHFFFAOYSA-N	303.322	0.778	0	40	DCAB	
CONC(=O)[C@@H]1CCCN1C1=NS(=O)(=O)c2ccccc21	97212486	JJOAFGLSWPSTQG-JTQLQIEISA-N	309.347	0.278	0	40	DCAB	
Cn1cc(C(=O)N2CCN(Cc3cscn3)CC2)ccc1=O	95954742	NBZUICMRRNMYNJ-UHFFFAOYSA-N	318.402	0.800	0	40	DCAB	
Cn1nc(NC(=O)[C@@H]2CCS(=O)(=O)C2)cc1C(F)(F)F	1548452889	WTQBQNVGHKBTDA-ZCFIWIBFSA-N	311.285	0.812	0	40	DCAB	
CN(C)S(=O)(=O)Nc1ccc(OCCOCCO)cc1	226859537	WSSBMTQVKFMVMV-UHFFFAOYSA-N	304.368	0.293	0	40	DCAB	
C[C@@H]1Cc2c(NC(=O)c3cccn(C)c3=O)nn(C)c2NC1=O	44213409	YNTAKFGKVSNLLT-MRVPVSSYSA-N	315.333	0.502	0	40	DCAB	
CCN1CCC[C@H]1CNC(=O)[C@H](c1ccccc1)n1cnnn1	96118130	GERXNURKBQFOMK-GJZGRUSLSA-N	314.393	0.863	0	40	DCAB	
CS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2C(=O)c1ccsc1	96184494	CHBATFCIPOKOQE-MNOVXSKESA-N	300.405	0.997	0	40	DCAB	
CCOC[C@@H]1CN(C(=O)c2ccnnc2)Cc2cnn(C)c21	96198247	PCVJRLLCSYXAFP-ZDUSSCGKSA-N	301.350	0.986	0	40	DCAB	
CN[C@H]1CC2(CCN(C(=O)Cn3cccn3)CC2)OC[C@]1(C)O	257339648	ZCPULPXIIWKEEJ-ZFWWWQNUSA-N	322.409	0.004	0	40	DCAB	
CNc1nccnc1[C@H]1CN(C(=O)c2cn(C)nc2C)CCO1	257306946	SWQZWYQABHAJCU-GFCCVEGCSA-N	316.365	0.774	0	40	DCAB	
CNc1nccnc1[C@@H]1CN(C(=O)c2cn(C)cn2)CCO1	257304988	SNYPVHQJRBJWRE-NSHDSACASA-N	302.338	0.466	0	40	DCAB	
O=S(=O)(N1CCCC1)N1CC[C@H](O)[C@@H](n2ccnc2)CC1	257275441	NPKKTWPNWVLBMC-STQMWFEESA-N	314.411	0.222	0	40	DCAB	
CNC(=O)[C@]1(CCCc2cccnc2)CCCN1CC(N)=O	257316764	VGXAEOVYWJJJIN-INIZCTEOSA-N	304.394	0.470	0	40	DCAB	
COc1ccnc(N2CCN(C(=O)c3csnn3)CC2)n1	57254066	CHPCNUMTVVHZJZ-UHFFFAOYSA-N	306.351	0.299	0	40	DCAB	
O=C(CN1CC[C@@H](c2ccccc2)[C@H](O)C1)N1CCOCC1	12113291	ZBEUNWNTHRBTPY-JKSUJKDBSA-N	304.390	0.696	0	40	DCAB	
CS(=O)(=O)NCCCn1nc(-c2cccs2)ccc1=O	13799877	BEKPVEUYDAXBAO-UHFFFAOYSA-N	313.404	0.911	0	40	DCAB	
CC1CCN(C(=O)CN2CCC[C@H](NS(C)(=O)=O)C2)CC1	52669299	RPOPOJWECIMKMY-ZDUSSCGKSA-N	317.455	0.259	0	40	DCAB	
OCCc1cc([C@@H]2CN(c3ncnc4[nH]cnc34)CCO2)n[nH]1	2037843545	FHMLYLZJXPSECM-NSHDSACASA-N	315.337	0.189	0	40	DCAB	
C[C@H](C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O	4940831	JGZQRRVYRYRMHT-MRVPVSSYSA-N	321.314	0.846	0	40	DCAB	
Cc1cc(NC(=O)Cn2nc(-c3ccccn3)n(C)c2=O)no1	206640148	VZZYRMIFDCPWGP-UHFFFAOYSA-N	314.305	0.579	0	40	DCAB	
COC(=O)c1ccc(C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)s1	32906390	YMMFSUHQUWCENT-MRVPVSSYSA-N	317.388	0.794	0	40	DCAB	
CCNC(=O)c1cc(S(=O)(=O)N[C@H](C)C(=O)O)cs1	6681603	UOXWHRJXUFBMCL-ZCFIWIBFSA-N	306.365	0.249	0	40	DCAB	
COc1cc(F)c(S(=O)(=O)NC[C@H]2CCCN2)cc1OC	53254701	JWPBIDZOAMZPLT-SECBINFHSA-N	318.370	0.873	0	40	DCAB	
O=C(NC[C@H]1Cc2ccccc2O1)N[C@H]1CCS(=O)(=O)C1	47594979	OPGXQRKGEGHZBQ-NWDGAFQWSA-N	310.375	0.476	0	40	DCAB	
CN(C)C(=O)COc1cc(C(=O)NC2CCCCC2)nn1C	57312647	JCGXNKCFZYINJQ-UHFFFAOYSA-N	308.382	0.950	0	40	DCAB	
COC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H]2[C@@H]3C4[C@H]3[C@@H]1[C@H]1[C@@H]2C41COC(C)=O	104281610	SUWDWUSZOHOUOE-FJOFYNCRSA-N	320.341	0.496	0	40	DCAB	
CS(=O)(=O)NC1CC2(CCN(C(=O)[C@@H]3CCOC3)CC2)C1	108533158	BYDBNZAKUOZOGY-LLVKDONJSA-N	316.423	0.343	0	40	DCAB	
O=C(NCC1CCN(C(=O)[C@H]2CCCO2)CC1)[C@@H]1CCCO1	1456988	XYSSQLSRICWXBQ-UONOGXRCSA-N	310.394	0.699	0	40	DCAB	
C[C@@H](C1CC1)N(C)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O	25472301	UNNVGDWXWKIFDZ-JTQLQIEISA-N	301.346	0.947	0	40	DCAB	
CC[C@H]1CN(CC(=O)Nc2ccncc2)CCN1C[C@H](C)O	107351171	FCYLWKNIXXQWKE-ZFWWWQNUSA-N	306.410	0.797	0	40	DCAB	
COc1c(CNC(=O)c2ccc3c(c2)nnn3C)c(C)nn1C	97082180	IWTGMWWGWICQFK-UHFFFAOYSA-N	314.349	0.949	0	40	DCAB	
O=C(NC[C@@H](O)COc1ccc2c(c1)OCO2)c1ccccn1	60065292	XDHRKQDVCQBNPM-LLVKDONJSA-N	316.313	0.980	0	40	DCAB	
O=C(c1cccc(NCC(=O)N2CCNC2=O)c1)N1CCCC1	26805225	ZUBLMYONJRBTEO-UHFFFAOYSA-N	316.361	0.886	0	40	DCAB	
C[C@@H](NC(=O)COCc1ccccc1)C(=O)N1CCOCC1	58214139	NIBGHLZVUKQZPX-CYBMUJFWSA-N	306.362	0.567	0	40	DCAB	
CC(C)N1C[C@H](C(=O)N2CCN(c3cnccn3)CC2)CC1=O	44913327	BQTUBAGXMLCMRI-CYBMUJFWSA-N	317.393	0.382	0	40	DCAB	
CC(C)(C)C(=O)COC(=O)C1CCN(S(N)(=O)=O)CC1	44908264	WLCOPENNFFLCTM-UHFFFAOYSA-N	306.384	0.060	0	40	DCAB	
O=C(O)CC(=O)N1CCN(C(=O)COc2ccccc2)CC1	2456303	NWCQWAMRJKYMKJ-UHFFFAOYSA-N	306.318	0.211	0	40	DCAB	
C[C@H](c1cccs1)N(C)C(=O)CN1CCN(CCO)CC1	69772119	TYFFQFRVRPNLSW-CYBMUJFWSA-N	311.451	0.877	0	40	DCAB	
O=C(CCN1C(=O)c2ccccc2C1=O)NN1CCOCC1	14231739	BQCYFYHGEOVOPD-UHFFFAOYSA-N	303.318	0.036	0	40	DCAB	
COCCNC(=O)N1CCN(C(=O)Cc2ccccc2F)CC1	66982320	LRZPEFWNDYHULA-UHFFFAOYSA-N	323.368	0.868	0	40	DCAB	
Cc1nc2n(n1)CCC[C@H]2NS(=O)(=O)C[C@@H]1CCCCO1	81073388	NMTWBYDDDKLVOG-NWDGAFQWSA-N	314.411	0.910	0	40	DCAB	
COC(=O)CC1CCN(C(=O)c2ccc3nnnn3c2)CC1	96223049	SQCDDSFKIKCCRW-UHFFFAOYSA-N	303.322	0.540	0	40	DCAB	
Cc1n[nH]c(C)c1NC(=O)CN1CCN(C(=O)[C@@H]2C[C@@H]2C)CC1	96441464	SEMLPPBECDWGQT-GXFFZTMASA-N	319.409	0.765	0	40	DCAB	
COCCN(CCOC)S(=O)(=O)c1cn2c(n1)CCCC2	95468355	BHZJDRSDMVAGLV-UHFFFAOYSA-N	317.411	0.503	0	40	DCAB	
CN1C[C@H](NC(=O)N2CCC[C@@H](Cc3nccn3C)C2)CC1=O	95424941	LXMKEDLGRWSKNS-QWHCGFSZSA-N	319.409	0.615	0	40	DCAB	
CC(C)N1C(=O)N[C@@]2(CCN(CC(=O)N(C)C3CC3)C2)C1=O	89869828	NGVSYYXVHZTJBV-OAHLLOKOSA-N	308.382	0.012	0	40	DCAB	
Cn1ccnc1CN1CCC[C@@H](c2[nH]ncc2S(C)(=O)=O)C1	72385842	RUNRGXNRKWLRIH-LLVKDONJSA-N	323.422	0.926	0	40	DCAB	
Cc1ccccc1-n1c(=O)[nH]c(C(=O)O)c(CN(C)C)c1=O	222658130	WHXCFMGHVKWROC-UHFFFAOYSA-N	303.318	0.594	0	40	DCAB	
CN(C)c1ccc(O[C@@H]2CCN(C(=O)c3ncccn3)C2)nn1	225449016	XQWJJZJUDIFVPH-LLVKDONJSA-N	314.349	0.626	0	40	DCAB	
CCCNS(=O)(=O)c1ccc(OCC(=O)NC)c(F)c1	226686610	WJIMLUXVIPEANQ-UHFFFAOYSA-N	304.343	0.639	0	40	DCAB	
CN1C(=O)c2ccc(F)cc2O[C@H]2CN(S(C)(=O)=O)C[C@H]21	514289286	HMSSMUNJTDPOPO-PWSUYJOCSA-N	314.338	0.303	0	40	DCAB	biogenic,in-vitro
Cn1cc(C(=O)N2C[C@@H]3COC[C@]3(COCC3CC3)C2)cn1	96108754	FKAFTZPEYSKFGF-GDBMZVCRSA-N	305.378	0.935	0	40	DCAB	
O=C(C1CCOCC1)N1CCn2c(Cn3cccn3)cnc2C1	96061825	IBETYWBSAGGMPG-UHFFFAOYSA-N	315.377	0.897	0	40	DCAB	
Cn1cc(C(=O)NCCn2cnc3ccsc3c2=O)nn1	238833100	GJQAKADDTLPUMI-UHFFFAOYSA-N	304.335	0.017	0	40	DCAB	
CCc1nccn1CCC(=O)N[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O	257280367	OKOOOORETJBVBW-CKEIUWERSA-N	320.437	0.940	0	40	DCAB	
Cc1nccn1CC(=O)N[C@@H]1CCC[C@@H](N2CCCC2)[C@@H]1O	257304358	SLGYBKQCWYJAQS-IIAWOOMASA-N	306.410	0.686	0	40	DCAB	
COc1cc(CN2CCN(C(C)=O)C[C@@H](C(N)=O)C2)ccc1F	257240449	HTNUIKPBKYPGSX-ZDUSSCGKSA-N	323.368	0.600	0	40	DCAB	
O=C(Cc1cccnc1)N[C@H]1CCN(c2ccc3nncn3n2)C1	390832272	YHXPGMBAUSORAQ-ZDUSSCGKSA-N	323.360	0.457	0	40	DCAB	
Cc1ccc(S(=O)(=O)N[C@@H]2C=CS(=O)(=O)C2)c(C)c1	575422940	DOLCVXUMHGPHRU-LLVKDONJSA-N	301.389	0.892	0	40	DCAB	
CC(C)C(=O)N1C[C@H]2OC[C@@H](CNC(=O)c3cccn3C)[C@H]2C1	575404437	MHTNUQMESPYZQA-UMVBOHGHSA-N	319.405	0.884	0	40	DCAB	
COC[C@@]1(CC(=O)N(C)C)CN(Cc2nccn2C)CCO1	585278141	ZXIGNYZAHAFJKZ-OAHLLOKOSA-N	310.398	0.116	0	40	DCAB	
O=C(NC[C@@H]1Cc2ccccc2CO1)NC[C@@H]1COCCO1	685939054	LMBPOHJIQZTZNQ-LSDHHAIUSA-N	306.362	0.843	0	40	DCAB	
C/C=C/Cn1c(SCC(C)=O)nc2c1c(=O)[nH]c(=O)n2C	13512095	JRHNGGJRDWEGEE-SNAWJCMRSA-N	308.363	0.681	0	40	DCAB	
CN(C)c1ccc(N2CCN([C@H]3CCCC[C@H]3O)CC2)nn1	2087121392	HVFRPDBPHFTLTN-UONOGXRCSA-N	305.426	0.968	0	40	DCAB	
CCN1CCN(C(=O)NC[C@@H](CCSC)OC)C(=O)C1=O	1775968873	YAXAESVTAQESEI-SNVBAGLBSA-N	317.411	0.155	0	40	DCAB	
Cc1ccc([C@H]2NC(=O)NC3=C2C(=O)N(C[C@H](C)O)C3)cc1	8755441	FXSFMYTXKXGGCT-IINYFYTJSA-N	301.346	0.826	0	40	DCAB	
Cc1cc(=O)n2ncnc2n1C[C@@H](O)COc1ccc(F)cc1	40498027	KYCQWFDPWOYAFN-GFCCVEGCSA-N	318.308	0.778	0	40	DCAB	
CCOc1ccc(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)O)cc1	2641479	CAXONEFXEQPHMD-JTQLQIEISA-N	317.319	0.292	0	40	DCAB	
COCCn1c(N)c(C(=S)Nc2ccccc2)c(=O)[nH]c1=O	6385404	KWYYKIBZDIUXRG-UHFFFAOYSA-N	320.374	0.553	0	40	DCAB	
Cc1nc2nc(N)nn2c(C)c1CC(=O)N1CCSCC1	53802793	NRRODSPSBORSFD-UHFFFAOYSA-N	306.395	0.441	0	40	DCAB	
O=C(N[C@H]1CCCCNC1=O)c1ccnc(-n2cncn2)c1	53807451	QEAQLAFWHNTASE-NSHDSACASA-N	300.322	0.061	0	40	DCAB	
COCCCn1ccc2nc(N3CCN(C)CC3)ncc2c1=O	9290359	LWZXCOAYZHLCID-UHFFFAOYSA-N	317.393	0.580	0	40	DCAB	
O=C(N1CCOCC1)C(F)(F)S(=O)(=O)Oc1ccccc1	3098927	DNKRNAQGNGZSLP-UHFFFAOYSA-N	321.301	0.847	0	40	DCAB	
COc1ccccc1CNC(=O)NCC1(C(N)=O)CCOCC1	43001944	KXSTWRHZQFCOJX-UHFFFAOYSA-N	321.377	0.777	0	40	DCAB	
C[C@@H]1CN([C@H](C)CNC(=O)CN2CCSC2=O)C[C@@H](C)O1	106056172	XESXOAPBEKMULF-IJLUTSLNSA-N	315.439	0.769	0	40	DCAB	
O=C1COc2ccc(N[C@H]3CC(=O)N(C4CC4)C3=O)cc2N1	12538516	SCCATPMTVDVIQE-NSHDSACASA-N	301.302	0.719	0	40	DCAB	
O=C(CN1CCN(C[C@@H](O)c2ccc(F)cc2)CC1)NC1CC1	25300969	HJKNGAWOGKZWLS-MRXNPFEDSA-N	321.396	0.755	0	40	DCAB	
O=C(NCCNc1ncccn1)NCCNc1ncccn1	44971438	HTMQZNYMLZGZEU-UHFFFAOYSA-N	302.342	0.090	0	40	DCAB	
COc1c(CNCCCNS(C)(=O)=O)c(C(C)C)nn1C	58427975	XJAQSRGQFYVZKQ-UHFFFAOYSA-N	318.443	0.581	0	40	DCAB	
CS(=O)(=O)N[C@H]1CCCN(C(=O)c2cccc3cn[nH]c23)C1	29199452	IFPIRKDVQJLONI-NSHDSACASA-N	322.390	0.717	0	40	DCAB	
CN(C[C@@H]1CCCN1c1cccnn1)c1ccc2nnnn2n1	69902393	XBHGLBOWHLMANM-NSHDSACASA-N	311.353	0.415	0	40	DCAB	
CN(CCCNc1ncc(C(N)=O)cc1Cl)S(C)(=O)=O	48608189	YXQNGFLYVQCAIB-UHFFFAOYSA-N	320.802	0.527	0	40	DCAB	
NS(=O)(=O)CCCNC(=O)C1(c2ccc(F)cc2)CC1	48925372	IHKRXNKSAKMWLZ-UHFFFAOYSA-N	300.355	0.652	0	40	DCAB	
NC(=O)[C@H]1CCCN(C(=S)NCc2ccc3c(c2)OCO3)C1	13685126	IOAVDEHWJRUWNX-NSHDSACASA-N	321.402	0.987	0	40	DCAB	
C[C@H](NC(=O)N1CCC(NS(C)(=O)=O)CC1)[C@@H]1CCCO1	65447670	YWANXNLQRGNZSN-JQWIXIFHSA-N	319.427	0.277	0	40	DCAB	
CCOC(=O)c1[nH]cnc1SC[C@H](NC(C)=O)C(=O)O	5799566	TWRSKEDRKXJNNV-ZETCQYMHSA-N	301.324	0.268	0	40	DCAB	
COC(=O)C1=NN[C@@]2(C)C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12	4897985	MJVRDYGXWVKTPB-LKFCYVNXSA-N	321.720	0.720	0	40	DCAB	
Cc1cc(C)n(-c2cncc(N3CCC[C@@H](C(N)=O)C3)n2)n1	72283097	WGXNDIPCIBRUTE-GFCCVEGCSA-N	300.366	0.981	0	40	DCAB	
Cc1cc(C)c(CNC(=O)C[C@@H]2CCS(=O)(=O)C2)c(=O)[nH]1	7118691	ONZUMAGPTZFPCS-NSHDSACASA-N	312.391	0.433	0	40	DCAB	
O=C(c1ccc2[nH]nnc2c1)N1CCN(c2ncccn2)CC1	8337633	HQYCIDATPBYRKZ-UHFFFAOYSA-N	309.333	0.710	0	40	DCAB	
CN(Cc1ccco1)C(=O)CN1CCc2nn(C)c(=O)cc2C1	72302397	YZUZTLUDJYVQOU-UHFFFAOYSA-N	316.361	0.390	0	40	DCAB	
CC(C)(C)C(=O)N1CCN(CCC(=O)NC(N)=O)C(C)(C)C1	95463383	XLYQAHOUFYIRLD-UHFFFAOYSA-N	312.414	0.540	0	40	DCAB	
NC(=O)[C@@H]1CN(C(=O)c2ccncc2)CCN1Cc1ccccc1	72350913	QWHPJCLJHNUZSR-INIZCTEOSA-N	324.384	0.894	0	40	DCAB	
C[C@H]([C@@H](C)S(C)(=O)=O)N(C)CC(=O)N(C)Cc1ccco1	79100387	LTRRBBIPDHUVDD-VXGBXAGGSA-N	316.423	0.991	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCC[C@@H](c3nncn3C)C2)c1	72364513	ZHAPWINJARQKCC-SNVBAGLBSA-N	310.383	0.117	0	40	DCAB	
C[C@H]1CNC(=O)[C@@H](N)CC=CCOc2ccccc2C(=O)N1	1536221847	KGXUISMISGYJSO-AAEUAGOBSA-N	303.362	0.587	0	40	DCAB	
Cc1cc(=O)cc(C2CCN(S(=O)(=O)c3cn[nH]c3)CC2)[nH]1	72364574	ANARKTSVGQWTEG-UHFFFAOYSA-N	322.390	0.975	0	40	DCAB	
COCCCNC(=O)c1sc(N(C)S(C)(=O)=O)nc1C	225880770	BDMLUABICYVJHW-UHFFFAOYSA-N	321.424	0.614	0	40	DCAB	
CC(=O)N1CCN(Cc2ccccn2)C[C@]2(CC(=O)N(C)C2)C1	96036040	IKUKGXIUHKCWPH-QGZVFWFLSA-N	316.405	0.594	0	40	DCAB	
CN(CCN1CCN(c2ccccc2)CC1)C(=O)c1cn[nH]n1	96414612	IJBCCZFBASQFCL-UHFFFAOYSA-N	314.393	0.699	0	40	DCAB	
CN(C[C@@]1(O)CCCN(c2cnccn2)C1)C(=O)c1cc[nH]n1	257200941	AFKJZOWLURHMCB-HNNXBMFYSA-N	316.365	0.303	0	40	DCAB	
Cc1nc(O)cc([C@@H]2CN(S(=O)(=O)C(C)C)CCO2)n1	257294691	QVHJHBYPDOVIOR-NSHDSACASA-N	301.368	0.602	0	40	DCAB	
Cc1ocnc1C(=O)N(C)C[C@@]1(O)CCN(c2ncccn2)C1	257288465	PUHIJBNAUFJMIS-HNNXBMFYSA-N	317.349	0.486	0	40	DCAB	
CC(=O)N1CCN(C(=O)c2c(C)noc2C)C[C@H]1C(=O)N(C)C	257339990	ZEBMRIUJISHQML-LBPRGKRZSA-N	322.365	0.053	0	40	DCAB	
CN(C)c1ccnc(C(=O)NC2(CC(=O)O)CCOCC2)c1	663122180	APDOJDLRRPTYOH-UHFFFAOYSA-N	307.350	0.901	0	40	DCAB	
C[C@H](C(=O)N1CCCN(c2cccnn2)CC1)n1ccnc1	71860349	HCZPSJAWJGZNEY-CYBMUJFWSA-N	300.366	0.973	0	40	DCAB	
CNS(=O)(=O)CC(=O)N[C@H]1C[C@H]1c1cccc(F)c1F	83613587	GDFINXVOAHELGV-WPRPVWTQSA-N	304.318	0.486	0	40	DCAB	
CCCNC(=O)N[C@@H]1[C@H](NC(=O)NCCC)N(C)C(=O)N1C	13116356	BJIJZMUZMSFHAB-AOOOYVTPSA-N	314.390	0.054	0	40	DCAB	
COc1ccccc1NC(=O)C[C@@H]1SC[C@H](C(=O)O)NC1=O	13636906	VXRIWHSCMSIOIE-KOLCDFICSA-N	324.358	0.709	0	40	DCAB	
O=NN1NC(=O)C[C@H]1c1ccc([C@@H]2CC(=O)NN2N=O)cc1	3844738	RBWHETGYQFRSRL-UWVGGRQHSA-N	304.266	0.605	0	40	DCAB	biogenic
CCC[C@@H](NC(=O)[C@H]1CCCCN1S(C)(=O)=O)C(=O)O	36837064	VQQUVFXIDAQGBR-NXEZZACHSA-N	306.384	0.170	0	40	DCAB	
Cc1nn(C)cc1C(=O)N1CC[C@@H]2OCC(=O)N(C)C[C@H]2C1	2037984947	SPZMKSOOJWHSKV-AAEUAGOBSA-N	306.366	0.048	0	40	DCAB	
CC(C)N1C[C@@]2(CCN(C(=O)C3CCOCC3)C2)COCC1=O	2037985012	UVQBORJEJWKECH-KRWDZBQOSA-N	324.421	0.899	0	40	DCAB	
CN(C)C(=O)[C@@H]1CO[C@@H]2CCN(C(=O)CC3(O)CCC3)C[C@@H]2C1	1614927365	KZXTZLUCEXYRKF-MELADBBJSA-N	324.421	0.633	0	40	DCAB	
CCc1ccc(C(=O)N2C[C@H]3CN(CCOC)C(=O)[C@H]3C2)cn1	1565555050	PCWNFCBYGGATHW-HIFRSBDPSA-N	317.389	0.821	0	40	DCAB	
CC(C)N1CCOC[C@@]2(CN(c3ccccn3)C(=O)CO2)C1	2055803534	FJPDLZATNVLRGS-INIZCTEOSA-N	305.378	0.924	0	40	DCAB	
C[C@H](C(=O)NC[C@H]1CCCO1)n1nnc2ccccc2c1=O	44450448	REKHINOJSRCMOE-GHMZBOCLSA-N	302.334	0.648	0	40	DCAB	
NS(=O)(=O)c1cc(C(=O)NC2CC2)ccc1Br	31548160	RCFQUTGKGRHKRH-UHFFFAOYSA-N	319.180	0.989	0	40	DCAB	
CC(C)CNC(=O)CNc1c(NCc2ccco2)c(=O)c1=O	101695075	PXIHFBHNRZDPRM-UHFFFAOYSA-N	305.334	0.672	0	40	DCAB	
COc1nc(NCC(C)C)nc(Oc2ccc(=O)n(C)n2)n1	3644984	MYMDUTXLNSBFAD-UHFFFAOYSA-N	306.326	0.834	0	40	DCAB	
COc1c(C)cccc1C(=O)NCCNC(=O)c1nonc1N	4488142	JOCWSXUWLVOJSZ-UHFFFAOYSA-N	319.321	0.129	0	40	DCAB	
O=C(NC[C@@H]1CCOC1)N[C@@H]1CCCN(c2ncccn2)C1	47067727	QJKQLOCKBRRYSA-QWHCGFSZSA-N	305.382	0.781	0	40	DCAB	
CNC(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	53491401	OWIFRTQTMYFWLW-UHFFFAOYSA-N	307.379	0.213	0	40	DCAB	
CS(=O)(=O)NC[C@H]1CCCCN1C(=O)CC[C@H]1CCCO1	42043189	VKVKQKAVXLXCQK-CHWSQXEVSA-N	318.439	0.876	0	40	DCAB	
O=C(NCCCNc1ncccn1)c1ccnc(-n2cncn2)c1	54081992	WHOXEIUWACXLJG-UHFFFAOYSA-N	324.348	0.684	0	40	DCAB	
CCOC(=O)N[C@H]1CCCN(C(=O)CCN2CCOC2=O)C1	55280785	SZRCABIDVOLUTD-NSHDSACASA-N	313.354	0.566	0	40	DCAB	
CN1CC[C@@H](C(=O)N2CCN(c3ccc(O)cc3)CC2)CC1=O	44289788	IWZZTKSKBMRLOP-CYBMUJFWSA-N	317.389	0.909	0	40	DCAB	
CN(C(=O)NCCCn1cccn1)[C@H]1CCS(=O)(=O)C1	48264483	HHNKNZWIGRZESN-NSHDSACASA-N	300.384	0.102	0	40	DCAB	
C[C@@H](C(=O)N(C)Cc1ccc2c(c1)OCCO2)S(C)(=O)=O	44936369	CPVNLGCZMBTHOH-JTQLQIEISA-N	313.375	0.849	0	40	DCAB	
CNS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)OC)c1	12796781	SWAJIWIYAJJPGR-QMMMGPOBSA-N	301.320	0.313	0	40	DCAB	
COc1ccc(N2C(=O)C[C@H](SC[C@@H](N)C(=O)O)C2=O)cc1	3856067	PTIQUTKBLSYTIH-MNOVXSKESA-N	324.358	0.472	0	40	DCAB	
CCOc1ccnc(N2CCN(C(=O)[C@@H]3CCOC3)CC2)n1	69514057	VTKASOUHPRSDLK-GFCCVEGCSA-N	306.366	0.560	0	40	DCAB	
Cc1cc(N2CCC[C@H](Cn3cc(C(=O)O)nn3)C2)nc(N)n1	67642639	GOZILLXNBKJXCA-JTQLQIEISA-N	317.353	0.574	0	40	DCAB	
COC(=O)c1c(NC(=O)C(=O)NCCO)sc(C)c1C	9418787	KYOHCEBVNYDNFK-UHFFFAOYSA-N	300.336	0.199	0	40	DCAB	
Cn1c(CNC(=O)c2cccc(Cl)n2)cc(=O)n(C)c1=O	9530900	UORREAWEJMUDPF-UHFFFAOYSA-N	308.725	0.062	0	40	DCAB	
C[C@H](C(=O)Nc1nccs1)N1CCO[C@H](Cn2cncn2)C1	71876569	CSCATOOPYYNXFF-MNOVXSKESA-N	322.394	0.463	0	40	DCAB	
CCc1n[nH]c([C@H]2CN(C(=O)CCCn3cncn3)CCO2)n1	89289735	JJWSFEPYPOLKDQ-LLVKDONJSA-N	319.369	0.339	0	40	DCAB	
CC(C)N1CCC[C@@H](n2cnc3c2c(=O)n(C)c(=O)n3C)C1=O	89885189	MVWKDNRJXJPCIB-SNVBAGLBSA-N	319.365	0.006	0	40	DCAB	
C[C@@H]1CN(C)CCN1C(=O)CCn1nnc2ccccc2c1=O	89937990	PWJUOUCULGMIHW-GFCCVEGCSA-N	315.377	0.344	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H]1C(=O)Nc1cnn(CC2CC2)c1	72251884	ARVZBOCJDDMZQQ-LBPRGKRZSA-N	312.395	0.656	0	40	DCAB	
Nc1ccc(NCCN2CCOCC2)c(C(=O)NC2CC2)c1	225497423	BMWCHXJKCOGUTJ-UHFFFAOYSA-N	304.394	0.905	0	40	DCAB	
Cc1noc(C[C@@H]2C[C@H]3CN(C(=O)c4ccnnc4)C[C@H]3O2)n1	96218870	STHSDCFAILFDME-RWMBFGLXSA-N	315.333	0.640	0	40	DCAB	
CCS(=O)(=O)NC[C@]12COC[C@H]1CN(Cc1ccoc1)C2	96108369	UVIYDSPBMIGUSJ-KGLIPLIRSA-N	314.407	0.667	0	40	DCAB	
Cn1cc(CN2CC[C@H]3OCC[C@@H](C(=O)NC4CC4)[C@@H]3C2)cn1	96058285	YWQITGQFPGOVQH-OWCLPIDISA-N	318.421	0.926	0	40	DCAB	
Cc1nc(S(=O)(=O)N2CCCC[C@@H]2CC(=O)O)cn1C	50253276	MVCMCOFFBDNPEO-SNVBAGLBSA-N	301.368	0.746	0	40	DCAB	
CN1CCN(C(=O)c2cnc3ccccc3c2)C[C@@H](C(N)=O)C1	257319914	VUOUVUDZZZUVIS-AWEZNQCLSA-N	312.373	0.724	0	40	DCAB	
COC[C@H]1CCS(=O)(=O)C12CN(C(=O)c1occc1C)C2	253477450	FWUXICWMHAUDQE-LLVKDONJSA-N	313.375	0.864	0	40	DCAB	
Cc1ccc(=O)n(CC(=O)N2CC[C@@H](c3[nH]ncc3C)C2)n1	257258567	KUPDYJWROZGEEP-GFCCVEGCSA-N	301.350	0.599	0	40	DCAB	
CNC(=O)C[C@H]1CN(C(=O)c2cccnc2OC)C[C@@H]1OC	585278087	QJPWDFWPJHWEEB-JQWIXIFHSA-N	307.350	0.313	0	40	DCAB	
CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](C)O)CC1	7425535	UMXVCPKHBMDVJD-SNVBAGLBSA-N	321.381	0.040	0	40	DCAB	
Cc1cc(C)nc(O[C@H]2CCN(C(=O)Cn3cccn3)C2)n1	390827582	HZZZMFFKTXXXMJ-ZDUSSCGKSA-N	301.350	0.970	0	40	DCAB	
Cc1nnc2c(=N[C@H]3CCN(C4CCOCC4)C3)[nH]ccn12	1889083307	MYYMRZLUUXDUHL-LBPRGKRZSA-N	302.382	0.520	0	40	DCAB	
C[C@@H]1C[C@H]1CNC(=O)CCn1[nH]c(=O)c2ccccc2c1=O	32383544	BUNRFIDJSJSPNW-MNOVXSKESA-N	301.346	0.852	0	40	DCAB	
CC(C)c1ncc2c(n1)C[C@H]1CN(C(=O)[C@H]3NCC[C@@H]3O)C[C@@H]21	1565553969	NIKYYYQUZYQSCD-FDEJFUCISA-N	316.405	0.421	0	40	DCAB	
CN1CCO[C@@H]2CN(C(=O)Cn3cc(Cl)cn3)CC[C@@H]2C1	1565547576	LNYRUIOXAXVNHK-DGCLKSJQSA-N	312.801	0.716	0	40	DCAB	
COCC(=O)N1C[C@H]2OCC[C@H]2[C@H](C(=O)NCc2ccco2)C1	2055772250	NEEYAXRUXJEKQN-BFHYXJOUSA-N	322.361	0.406	0	40	DCAB	
COC(=O)[C@@]12CN(Cc3ccccc3)C[C@@H]1CS(=O)(=O)C2	2088617650	UTQNTOGFDKTUFP-UKRRQHHQSA-N	309.387	0.706	0	40	DCAB	
CN1C[C@@H](C(=O)N(C)C[C@@H]2COc3ccccc3O2)CC1=O	40506246	QKXHBXGXJPZXRF-NWDGAFQWSA-N	304.346	0.763	0	40	DCAB	
NC(=O)CS(=O)(=O)Cc1cc(Cl)c2c(c1)OCCCO2	40528488	YBULFDRFSWDBPJ-UHFFFAOYSA-N	319.766	0.901	0	40	DCAB	
O=C(NC[C@@]1(N2CCOCC2)CCSC1)c1ccc(O)nn1	31943267	IYSVFUTZJGYVKT-AWEZNQCLSA-N	324.406	0.120	0	40	DCAB	
Cc1ccc(C(C)C)c(O[C@H](C)C(=O)NC(C(N)=O)C(N)=O)c1	51348741	LVWYTCIFIMWMDJ-SNVBAGLBSA-N	321.377	0.341	0	40	DCAB	
CN1CCN(C(=O)CNc2nc(Cl)nc3[nH]cnc23)CC1	20650563	GZCDLWQOYSWXCR-UHFFFAOYSA-N	309.761	0.192	0	40	DCAB	
COc1ccc(NC(=O)CSc2nncn2N)cc1OC	415208	BZZHFNGAXFAKSJ-UHFFFAOYSA-N	309.351	0.740	0	40	DCAB	
CC(C)c1n[nH]c([C@@H]2CN(C(=O)[C@H]3CCC(=O)N3)CCO2)n1	78888984	IYAMPXPNEZWRGJ-ZJUUUORDSA-N	307.354	0.107	0	40	DCAB	
CCn1c(=O)cc(N2CCN(C(=O)c3ccco3)CC2)[nH]c1=O	4033795	IGWBIEDITXEORK-UHFFFAOYSA-N	318.333	0.112	0	40	DCAB	
O=C(CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)NCc1ccccn1	102952631	UMWPBELURDFKDT-STQMWFEESA-N	301.346	0.873	0	40	DCAB	
NC(=O)[C@H]1CCCN(c2cc(N3CCC[C@@H]3CO)ncn2)C1	72275996	OEJNSUZEJFEMML-NWDGAFQWSA-N	305.382	0.139	0	40	DCAB	
Cc1nn(CC(=O)N[C@H](C)CN2CCOCC2)cc1Cl	22238447	ICEUXSHRATWQFA-SNVBAGLBSA-N	300.790	0.682	0	40	DCAB	
CC(C)CNC(=O)c1cc(OCC(=O)N2CCCC2)n(C)n1	57355334	AJXIQNTWDGUXIV-UHFFFAOYSA-N	308.382	0.807	0	40	DCAB	
CC(=O)N1CSC[C@H]1C(=O)N1CCC[C@H](n2ccnc2)C1	72254951	JOEVSTOFWPLYLG-STQMWFEESA-N	308.407	0.968	0	40	DCAB	
CCOC(=O)CC[C@@H](NC(=O)CCCOC)C(=O)OCC	72288596	LFLASQHEDNRFFM-LLVKDONJSA-N	303.355	0.804	0	40	DCAB	
O=C(COc1ccc(-n2cnnn2)cc1)NCC(F)(F)F	3323803	HGDMUTQKLAJURV-UHFFFAOYSA-N	301.228	0.720	0	40	DCAB	
C[C@@H]1CN(C(=O)Cn2ncc(Cl)c(Cl)c2=O)CCO1	11229694	PFBFIYWIJZCDSF-SSDOTTSWSA-N	306.149	0.797	0	40	DCAB	
COc1ccc(C(=O)N2CCN(C[C@H](C)O)CC2)c(OC)c1	69980955	JMTOZNRYMNIPHJ-LBPRGKRZSA-N	308.378	0.842	0	40	DCAB	
CN(C(=O)CN1CCO[C@H](Cn2cccn2)C1)c1nccs1	69376112	CZYWODAVBTZHAK-LBPRGKRZSA-N	321.406	0.703	0	40	DCAB	
C[C@@H](Cn1cccn1)NC[C@H](O)c1ccc(S(C)(=O)=O)cc1	69374180	SBOJXUHRGXPQFQ-WFASDCNBSA-N	323.418	0.998	0	40	DCAB	
Cc1cccc(OC[C@@H](O)CN2CCN(CCO)CC2)c1C	26780489	DEUUWULPTJQSML-INIZCTEOSA-N	308.422	0.653	0	40	DCAB	
Cc1nn(C)c(N2CCOCC2)c1CNC[C@H]1CCCN1C	65478061	HHCNLHXPHYTEKR-CQSZACIVSA-N	307.442	0.749	0	40	DCAB	
CC(=O)N1CCN(C(=O)c2ccc(S(C)(=O)=O)cc2)CC1	6509791	LQYZNBAYOJMRHS-UHFFFAOYSA-N	310.375	0.394	0	40	DCAB	
COc1ccc(NC(=O)CN(CC(N)=O)C(C)C)c(OC)c1	8532707	NMGDGIMXAKJSSJ-UHFFFAOYSA-N	309.366	0.838	0	40	DCAB	
O=S1(=O)C[C@H]2NC(=S)N(c3ccc(F)cc3F)[C@H]2C1	9341053	KSTVTTFNMLJMNA-SCZZXKLOSA-N	304.343	0.825	0	40	DCAB	
O=C(Nc1cccnc1)C1CCN(c2ccc3nnnn3n2)CC1	24430512	BPWQJSWHUXDWMS-UHFFFAOYSA-N	324.348	0.769	0	40	DCAB	
C[C@]1(C2CCN(C(=O)NCc3ccco3)CC2)NC(=O)NC1=O	75094427	SNCHFQOUGHOKRH-OAHLLOKOSA-N	320.349	0.799	0	40	DCAB	
Cc1nnc(-c2cnn(C)c2N)n1CCCN1CCOCC1	20386498	CAAHGHOSXOZKQY-UHFFFAOYSA-N	305.386	0.292	0	40	DCAB	
C[C@@H]1CN(CC(C)(C)O)CCN1C(=O)NCCc1ccnn1C	186658548	VGHKIHZOWRYJJI-CYBMUJFWSA-N	323.441	0.449	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(=O)Cc2c[nH]c3ccccc23)CCN1C	72350952	SZWRFQULTMDURJ-HNNXBMFYSA-N	314.389	0.599	0	40	DCAB	
CC(=O)N1CCO[C@@H](c2cncc(CCC(=O)N(C)C)n2)C1	72378977	IWFMZQQXXYYWNT-CQSZACIVSA-N	306.366	0.417	0	40	DCAB	
CCCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(CC3CC3)C2)C1=O	225380791	DTAKXTSZHBLMRY-KGLIPLIRSA-N	321.421	0.055	0	40	DCAB	biogenic,in-vitro
O=C([C@@H]1CCCN(c2ccc3nnnn3n2)C1)N1CCCC1	95476935	UJDZZFQLYWSEAS-LLVKDONJSA-N	301.354	0.358	0	40	DCAB	
O=C(NCc1ccncc1)C1=NO[C@@]2(CCCN(CCO)C2)C1	96225357	HGGWWLCKIXHNKA-INIZCTEOSA-N	318.377	0.301	0	40	DCAB	
COCCN1C[C@@H](COC)C2(CCN(C(=O)COC)CC2)C1	247830302	HIVQDFCAQVWROD-AWEZNQCLSA-N	314.426	0.466	0	40	DCAB	
COc1ccccc1N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@@H](O)[C@H]3O)[C@H]2C1=O	248140764	PWUYLOQJZOPQAR-KPPGNLPDSA-N	303.314	0.172	0	40	DCAB	
Cc1noc(C)c1CC(=O)N1CC[C@@](O)(CN2CCOCC2)C1	257246084	ISJZVFAHKDAHJU-MRXNPFEDSA-N	323.393	0.130	0	40	DCAB	
CS(=O)(=O)N1CC[C@@H](Cc2cnc(-c3cc[nH]n3)cn2)C1	257301410	RYITWVSQNUCCQM-JTQLQIEISA-N	307.379	0.691	0	40	DCAB	
Cn1cc(C(=O)N2CCO[C@](C)(C(N)=O)C2)c2ccccc21	257325937	WVCBISGLLFLLGY-INIZCTEOSA-N	301.346	0.895	0	40	DCAB	
CN1CCN(C[C@@]2(O)CCN(C(=O)c3ccc(F)cc3)C2)CC1	257305159	SORSAFACJBRQSY-KRWDZBQOSA-N	321.396	0.650	0	40	DCAB	
O=C(O)Cn1cc(NC(=O)Cc2ccc3c(c2)OCCO3)cn1	647746804	LTNDILOXYPEUTN-UHFFFAOYSA-N	317.301	0.920	0	40	DCAB	
CO[C@@H]1CCN(C(=O)Cn2ccnc2C(C)C)C[C@H]1CC(N)=O	585276121	MDBSKRLLDVRSDG-CHWSQXEVSA-N	322.409	0.745	0	40	DCAB	
NC(=O)CCN1CCOC[C@@](O)(COc2cccc(F)c2)C1	585268893	CSPNAIPETWNUEJ-OAHLLOKOSA-N	312.341	0.143	0	40	DCAB	
Cc1nocc1C(=O)N1C[C@H](N2CCOCC2)[C@@H]2OCCC[C@@H]21	585108414	FJENQHWQSMERDI-SOUVJXGZSA-N	321.377	0.687	0	40	DCAB	
CN(C)C1(CNC(=O)[C@H]2CCS(=O)(=O)C2)CCCCC1	52550874	XVPWWOIGAVJEEB-LBPRGKRZSA-N	302.440	0.802	0	40	DCAB	
CCNC(=O)COC(=O)CNC(=O)c1ccc(OCC)cc1	5860573	KRWTTXPXJIGMHA-UHFFFAOYSA-N	308.334	0.494	0	40	DCAB	
Cc1nnc2ccc(N3CCO[C@@H](C(=O)N4CCCC4)C3)nn12	1889119458	OQJKQYXXHKYXMQ-GFCCVEGCSA-N	316.365	0.260	0	40	DCAB	
COc1nc(OC)nc(N2CCC(NC(=O)C3CC3)CC2)n1	2298181563	GTHMPQXCZAZVIG-UHFFFAOYSA-N	307.354	0.384	0	40	DCAB	
Cc1noc(C)c1CCC(=O)N(C)[C@H]1CCS(=O)(=O)C1	40467448	LQCDBVAPTBBRQH-NSHDSACASA-N	300.380	0.870	0	40	DCAB	
CC(C)CN1C[C@@H](C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)CC1=O	40502011	DZFMLMPJJRFKEJ-NWDGAFQWSA-N	316.423	0.136	0	40	DCAB	
Cc1nc(C)c(CC(=O)NCc2cccnc2N(C)C)c(=O)[nH]1	32690462	KKLKOIMLVVSZIK-UHFFFAOYSA-N	315.377	0.707	0	40	DCAB	
O=C(CN1CCO[C@@H](CNc2cccnn2)C1)N1CCCCC1	78893770	VXSMQTGZSCQGQI-AWEZNQCLSA-N	319.409	0.602	0	40	DCAB	
Cc1nn(CC(=O)NN2CCOCC2)cc1Br	2778515	VAJFEOBDPVJZCB-UHFFFAOYSA-N	303.160	0.317	0	40	DCAB	
CCN1CCC(NC(=O)CN2CCC[C@@H]2Cn2cccn2)CC1	69632034	WCTWDHSJRCJCCG-MRXNPFEDSA-N	319.453	0.948	0	40	DCAB	
COCC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1	8379483	RGJDJLACQYGIEQ-UHFFFAOYSA-N	312.391	0.474	0	40	DCAB	
CCCCNC(=O)CN1CCc2cc(S(N)(=O)=O)ccc21	8780157	NWFWRJBFRVBNCX-UHFFFAOYSA-N	311.407	0.613	0	40	DCAB	
C[C@H]1CN(C(C)(C)CNc2ccc3nnnn3n2)C[C@H](C)O1	22385891	WOVQAQSJUWZTSD-QWRGUYRKSA-N	305.386	0.819	0	40	DCAB	
CCOC[C@H](O)CN1CCN(C(=O)c2ccccc2OC)CC1	69739937	JWPSKYUVWXRBII-CQSZACIVSA-N	322.405	0.850	0	40	DCAB	
CN(Cc1cnn(C)c1)C(=O)Cn1nc2n(c1=O)CCCCC2	24481655	SRGPOALDWABDHV-UHFFFAOYSA-N	318.381	0.163	0	40	DCAB	
CCS(=O)(=O)N1CCC2(CCCN(CCOC)C2=O)CC1	108531684	QKUQCCCDKPZLKT-UHFFFAOYSA-N	318.439	0.687	0	40	DCAB	
C[C@]1(NC(=O)c2ccnc(-n3ccnc3)c2)CCS(=O)(=O)C1	48222730	ASUNCMMYNBSAJT-AWEZNQCLSA-N	320.374	0.574	0	40	DCAB	
COCCN1CCO[C@H]2CCN(C(=O)C3CCOCC3)C[C@@H]21	108533042	YKVKQAQROMLMAB-GJZGRUSLSA-N	312.410	0.361	0	40	DCAB	
O=C(CCNC(=O)OCC(F)(F)F)Nc1c[nH]ccc1=O	58281311	XGXGCEXUSVXCDK-UHFFFAOYSA-N	307.228	0.992	0	40	DCAB	
C[C@H](CNC(=O)c1ccnc(-n2cncn2)c1)Cn1cccn1	58341662	OMGYMGQLVVMWNU-GFCCVEGCSA-N	311.349	0.925	0	40	DCAB	
CC(=O)N[C@@H](C)C(=O)NCC1(N2CCOCC2)CCCCC1	36309768	BOEVKAIPBACNRS-ZDUSSCGKSA-N	311.426	0.662	0	40	DCAB	
CN1CCCN(C(=O)NC2CCN(c3ncccn3)CC2)CC1	65415599	SVUPFMYARWDSBX-UHFFFAOYSA-N	318.425	0.793	0	40	DCAB	
Cc1nnc2n1C[C@@H](NC(=O)[C@H]1CC(=O)N(CC3CC3)C1)CC2	65520825	OJHUHZGZSJPKPK-STQMWFEESA-N	317.393	0.276	0	40	DCAB	
COc1ccccc1N1CCN([C@@H](C)C(=O)NC(N)=O)CC1	7588200	KNJHPZOBKOXLOH-NSHDSACASA-N	306.366	0.401	0	40	DCAB	
COCCn1cc(C(=O)N[C@@H]2CCc3nccn3C2)ccc1=O	72278661	XFKYQLZLDYSVLY-CYBMUJFWSA-N	316.361	0.436	0	40	DCAB	
Cc1nn(C)c(NS(=O)(=O)c2ccc(C(N)=O)cc2)c1C	72270468	ODMWVUPRRVLRRI-UHFFFAOYSA-N	308.363	0.937	0	40	DCAB	
CC(=O)c1cccc(-n2c(=O)[nH]c(C)c(CC(=O)O)c2=O)c1	20156510	DUNBZYWNUQBWKS-UHFFFAOYSA-N	302.286	0.664	0	40	DCAB	
CC1(C)COCCN1C(=O)Cc1ccc(-n2cnnn2)cc1	71830845	ZRGNWSJPPONUAT-UHFFFAOYSA-N	301.350	0.842	0	40	DCAB	
C[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)c1n[nH]c(=O)c2ccccc12	71808788	HVUYSYRFNCSINP-NXEZZACHSA-N	314.345	0.649	0	40	DCAB	
CC(=O)N1CCC(C(=O)N[C@@H](C)C(N)=O)(c2ccccc2)CC1	95947468	YSXNODHCWXDEIL-LBPRGKRZSA-N	317.389	0.557	0	40	DCAB	
CCn1cc(S(=O)(=O)NC[C@H](O)Cc2ccccc2)cn1	89309910	XCHYDHZVJFKDGF-CYBMUJFWSA-N	309.391	0.785	0	40	DCAB	
COc1ccc(NC2=CC(=O)NC2)cc1-n1nnnc1OC	524733706	HYPJNYAPFJVQCB-UHFFFAOYSA-N	302.294	0.105	0	40	DCAB	
Cc1cc(C[C@H]2COCCN(C(=O)Cn3cccn3)C2)ncn1	72388317	JICKBTUNUGXTHU-CQSZACIVSA-N	315.377	0.699	0	40	DCAB	
Cc1ccc(CN2C(=O)CC[C@@H]2C(=O)N2CCN(C)CC2)o1	72239859	BLCCAORTIRQIJI-CQSZACIVSA-N	305.378	0.853	0	40	DCAB	
O=C1[C@H](n2cc(Cl)c(=O)[nH]c2=O)CCN1CC(F)(F)F	85253156	BDONVEHFNJRHHM-ZCFIWIBFSA-N	311.647	0.526	0	40	DCAB	
CCNC(=O)N1CCN2C(=O)N(Cc3nccn3C)C[C@H]2C1	85436126	YBBAMKPXUMGTIS-LLVKDONJSA-N	306.370	0.071	0	40	DCAB	biogenic,in-vitro
Cc1cccn2c(O)c(C(=O)NC[C@@H]3CCCO3)c(=O)nc12	140423905	KDNDGALZCIYBCR-JTQLQIEISA-N	303.318	0.617	0	40	DCAB	
COC[C@H]1C(=O)NCC12CCN(C(=O)c1cccn1C)CC2	96208394	NXPFQVWVXVIIPV-LBPRGKRZSA-N	305.378	0.640	0	40	DCAB	
COCC(=O)N1CC[C@H](c2ccnc(Nc3ncccn3)n2)C1	257241121	HWRIDRHZLHTIGB-NSHDSACASA-N	314.349	0.973	0	40	DCAB	
Cn1cc(C(=O)NCCOc2ccc(C(=O)O)cc2)ccc1=O	539687020	NMTQTTDRNIHCFL-UHFFFAOYSA-N	316.313	0.892	0	40	DCAB	
Cc1cnn(CC(=O)N(C)[C@@H]2CC[C@@H](N3CCCC3)[C@@H]2O)c1	257341094	ZIUYZMMYMCUXHN-IIAWOOMASA-N	306.410	0.638	0	40	DCAB	
CC(=O)N1CCN(C(=O)Cc2ccsc2)C[C@@H](C(N)=O)C1	257301175	RXHMDAXZSKEBOH-LBPRGKRZSA-N	309.391	0.083	0	40	DCAB	
CNC(=O)[C@H]1CN(C)CCN(C(=O)CCc2ccccc2F)C1	257236265	HBKHDVSKQRFWOT-AWEZNQCLSA-N	321.396	0.895	0	40	DCAB	
CN(C)C[C@@]1(O)CCN(C(=O)Cn2cnc3ccccc32)C1	257235477	GYAOSTMGEDBBBZ-INIZCTEOSA-N	302.378	0.561	0	40	DCAB	
CNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)Cc2cccs2)C1	257241363	HXUMJGJZLWJZTE-LBPRGKRZSA-N	323.418	0.344	0	40	DCAB	
CCS(=O)(=O)C[C@H](C)NC(=O)c1nnc2ccccc2n1	390833134	CNSKVKIYMBRYDR-VIFPVBQESA-N	308.363	0.578	0	40	DCAB	
CC(C)NC(=O)CCS(=O)(=O)Cc1ccn(C)c(=O)c1	47317705	MFDRUAXVQOOJHM-UHFFFAOYSA-N	300.380	0.215	0	40	DCAB	
C[C@H](O)CN1CC2=C(C1=O)[C@@H](c1ccccc1F)NC(=O)N2	11665676	XSMYZHFBRMLSQG-ISVAXAHUSA-N	305.309	0.657	0	40	DCAB	
Cc1nc(C)c(C(=O)N2CC(C(=O)N3CCOCC3)C2)s1	19748651	XFRXPAKMBBXUKT-UHFFFAOYSA-N	309.391	0.691	0	40	DCAB	
CCc1ccc(C(=O)N2CC[C@H]3CN(S(C)(=O)=O)C[C@H]32)cn1	1565544804	RUKRLHNTZJJZNV-GXTWGEPZSA-N	323.418	0.750	0	40	DCAB	
O=C(NCc1ccccn1)C(=O)NC[C@@H]1COC2(CCCC2)O1	5352873	QBCNRZOHWHMRMV-CYBMUJFWSA-N	319.361	0.500	0	40	DCAB	
Cc1ccc(-n2ncc3c(C)nn(CC(N)=O)c(=O)c32)cc1C	12228762	LAEYLMZTMSUGLT-UHFFFAOYSA-N	311.345	0.993	0	40	DCAB	
CCNS(=O)(=O)c1cccc(C(=O)Nc2cnn(C)c2)c1	25306057	HJCIKZKIBBFSBO-UHFFFAOYSA-N	308.363	0.971	0	40	DCAB	
CC(=O)N1CCN(C(=O)c2cnn(C)c2-n2cccc2)CC1	30810051	ZAUSZLOIGFOYMO-UHFFFAOYSA-N	301.350	0.515	0	40	DCAB	
CC(C)N(C)S(=O)(=O)N1CCN(Cc2ccncc2)CC1	40528068	ZNWKGIURLPRWAN-UHFFFAOYSA-N	312.439	0.784	0	40	DCAB	
Cc1nn(C)c(C)c1CCNc1c(NCCN(C)C)c(=O)c1=O	101697879	LYJJHOPJJDMTQK-UHFFFAOYSA-N	319.409	0.261	0	40	DCAB	
CS(=O)(=O)NCCNC(=O)/C=C/c1c(F)cccc1F	46574659	QMNOGHTYCIMTNK-AATRIKPKSA-N	304.318	0.643	0	40	DCAB	
O=C(CN1CCC(O)CC1)N1CCN(c2ccccc2F)CC1	21581897	FNFRUKVUFASTJA-UHFFFAOYSA-N	321.396	0.931	0	40	DCAB	
COC(=O)[C@@]1(C)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(C)C(=O)[C@H]21	4883666	LTCQVMPLFLONCN-YWDSYVAPSA-N	320.320	0.633	0	40	DCAB	
CNC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)CCC3)C1=O	24714543	BNVIQRIVUKJYLD-MRXNPFEDSA-N	301.346	0.688	0	40	DCAB	
CS(=O)(=O)N1CCC(C(=O)NCCc2ccccn2)CC1	25323004	BAGRXWDMQMPTGG-UHFFFAOYSA-N	311.407	0.412	0	40	DCAB	
C[C@H](Cn1cccn1)NS(=O)(=O)c1cccc(C(=O)O)c1	35275755	WQKZYRUGAWRSAS-SNVBAGLBSA-N	309.347	0.948	0	40	DCAB	
Cc1cccc(C)c1-n1nnnc1CN[C@@H]1CCc2ncnn2C1	69902511	LEKVPOREJWTONZ-CYBMUJFWSA-N	324.392	0.975	0	40	DCAB	
CC(C)CN1CCO[C@H](CNC(=O)c2ccn(C)c(=O)c2)C1	44604530	NRQGTHJUJFSLSH-CQSZACIVSA-N	307.394	0.472	0	40	DCAB	
NC(=O)CN1CCCN(C(=O)CCc2ccc(F)cc2)CC1	58198182	KKKMBNSWSBTNDU-UHFFFAOYSA-N	307.369	0.778	0	40	DCAB	
O=C(Cn1cnnn1)N[C@H](CN1CCCC1=O)c1ccccc1	48252831	JTCVHWIGJCQOOO-CYBMUJFWSA-N	314.349	0.153	0	40	DCAB	
CCN(C[C@H]1CCOC1)C(=O)[C@H]1CCCN1S(C)(=O)=O	48262808	WUAIDQQOEFABMX-VXGBXAGGSA-N	304.412	0.295	0	40	DCAB	
CNC(=O)CN(C)S(=O)(=O)c1cccc2cc(C)cnc12	29335056	IYQNFAOBJQMPKB-UHFFFAOYSA-N	307.375	0.910	0	40	DCAB	
Cc1cccc(N[C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1	8728418	QSRRHGKGBARSQO-JTQLQIEISA-N	316.361	0.658	0	40	DCAB	
C[C@H]1CCc2[nH]c(=O)c(C(=O)NCCN3CCOCC3)cc2C1	49551299	GQNHSSMLHKJAGQ-LBPRGKRZSA-N	319.405	0.562	0	40	DCAB	
COc1ccc(OC)c(S(=O)(=O)NCCCN(C)C)c1	5156572	GMKDFXVGHOAHCV-UHFFFAOYSA-N	302.396	0.934	0	40	DCAB	
Cc1nn(C)c(N2CCOCC2)c1CN[C@H](C)Cn1ccnc1	65474809	JTWXLXPHEORLIN-CYBMUJFWSA-N	318.425	0.940	0	40	DCAB	
CN(C)CCCNC(=O)N1CCCC[C@H]1CNS(C)(=O)=O	65437569	XUUHFKQVZSYNBE-LBPRGKRZSA-N	320.459	0.051	0	40	DCAB	
COCCCNC(=O)C(=O)Nc1n[nH]c2nc(C)cc(C)c12	9059638	IJFRBRBTANSROH-UHFFFAOYSA-N	305.338	0.666	0	40	DCAB	
CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(N)=O	7782864	PURQRGNSMQXOMS-LLVKDONJSA-N	302.421	0.880	0	40	DCAB	
C[C@@H](NC(=O)CCN1C(=O)CCC1=O)C(=O)N1CCCC[C@H]1C	70036576	CGCPPHUVTWRSNV-VXGBXAGGSA-N	323.393	0.431	0	40	DCAB	
CCn1ccnc1CN1CCN(CCN2CCCC2=O)CC1	69385046	IQZNKNODCNHGNQ-UHFFFAOYSA-N	305.426	0.643	0	40	DCAB	
Nc1nc(N)nc(SCC(=O)NCc2ccc(F)cc2)n1	9591295	KRGHQSAXKPXGBM-UHFFFAOYSA-N	308.342	0.584	0	40	DCAB	
CC[C@H](CO)NC(=O)C(=O)Nc1ccc(C(F)(F)F)cn1	97117487	TXAULBSEJQHXAP-MRVPVSSYSA-N	305.256	0.926	0	40	DCAB	
NC(=O)COCCNS(=O)(=O)c1ccc2ccccc2c1	84606035	GWLNGHPFCKHGPS-UHFFFAOYSA-N	308.359	0.620	0	40	DCAB	
C[C@@H]1CN(C(=O)CN(C)c2ncnc3[nH]cnc23)CC(C)(C)O1	95955659	NUCDQWNUHPVPNU-SNVBAGLBSA-N	318.381	0.815	0	40	DCAB	
O=C(NC[C@@H]1Cc2ccccc2CN1)N1CC(O)(C2CC2)C1	1550291185	SESNVDNLYPZPNJ-HNNXBMFYSA-N	301.390	0.867	0	40	DCAB	
COc1cn(C)c(C(=O)Nc2ccc(C(N)=O)cc2)cc1=O	72405630	AHYODXQXSDTZRR-UHFFFAOYSA-N	301.302	0.745	0	40	DCAB	
O=C(CN1C(=O)CCC1=O)Nc1nnc(-c2ccsc2)o1	49449053	JUTAKJGSBAMZGC-UHFFFAOYSA-N	306.303	0.886	0	40	DCAB	
CN(C)c1ncc(CNC(=O)N2CCOC[C@H]2C2CC2)n1C	96485528	KSOFRGVNZRMYMT-ZDUSSCGKSA-N	307.398	0.807	0	40	DCAB	
CCS(=O)(=O)C[C@]1(c2ccc(F)cc2)OC[C@@H](CO)O1	96531840	GDIBLLXTYOFEJV-OLZOCXBDSA-N	304.339	0.821	0	40	DCAB	
CNC(=O)CN1CCO[C@H]2CN(C(=O)c3ccsc3)C[C@H]21	96054329	BHWSZLXVPWYDHJ-NEPJUHHUSA-N	309.391	0.019	0	40	DCAB	
COCc1cc(N[C@@H]2CCc3nnc(C)n3C2)n2ncnc2n1	97199272	TUUVHRWHPCFQIM-SNVBAGLBSA-N	314.353	0.598	0	40	DCAB	
COCCN1CCO[C@H]2CN(C(=O)Cc3cccs3)C[C@H]21	96246452	UPTMLDDKBWTJAK-KGLIPLIRSA-N	310.419	0.849	0	40	DCAB	
CCN1CCN(C(=O)c2cccc(-n3nnnc3C)c2)CC1	95477160	HKULZKXJYFWSTD-UHFFFAOYSA-N	300.366	0.748	0	40	DCAB	
COC[C@]1(CN)[C@H](c2ccc3c(c2)OCO3)[C@H]1S(C)(=O)=O	242495198	FZKSKURBGOAIMN-MGPQQGTHSA-N	313.375	0.517	0	40	DCAB	
COCCN1CC2(CCN(C(=O)c3nccn3C)CC2)CC1=O	248164591	ZFYGGRANSYEWNU-UHFFFAOYSA-N	320.393	0.521	0	40	DCAB	
COc1ccc2[nH]cc(C(=O)N3C[C@@H](O)[C@H](NC(C)=O)C3)c2c1	257261743	LIQBSWISFUAUAL-HUUCEWRRSA-N	317.345	0.498	0	40	DCAB	
CN[C@H]1CC2(CCN(C(=O)c3cnccn3)CC2)OC[C@]1(C)O	257216029	CSUNOUSCZFOPEP-ZFWWWQNUSA-N	320.393	0.211	0	40	DCAB	
Cc1nc(O)cc([C@@H]2COCCN2C(=O)Cn2cccn2)n1	257256843	KNCDXRUQCOKWNR-LBPRGKRZSA-N	303.322	0.287	0	40	DCAB	
Cc1cc(O)nc([C@H]2CN(C(=O)C3CCOCC3)CCO2)n1	257267114	MGAPIRUGLMPSJZ-GFCCVEGCSA-N	307.350	0.817	0	40	DCAB	
CN(C)S(=O)(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C	390831987	WMBYRVNMUCAPMR-UHFFFAOYSA-N	320.396	0.036	0	40	DCAB	
CC(=O)NCC(=O)N1CC[C@H](O)[C@H](Cc2cccc(F)c2)C1	585274703	MDNGOEVBSUMENI-HIFRSBDPSA-N	308.353	0.714	0	40	DCAB	
CNC(=O)CC[C@]1(OC)CCCN(C(=O)c2ccc(O)nc2)C1	585277591	NGMUOAOZVLEYIM-MRXNPFEDSA-N	321.377	0.935	0	40	DCAB	
CO[C@@]1(CCC(=O)NCc2ccnn2C)CCCN(C(C)=O)C1	585281424	XIBNTNCLFADWLJ-MRXNPFEDSA-N	322.409	0.844	0	40	DCAB	
CNS(=O)(=O)C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]1c1ccco1	79018993	SILQXJXIBFQIOJ-SDDRHHMPSA-N	312.391	0.923	0	40	DCAB	
CCCN(C[C@H]1COc2ccccc2O1)C(=O)[C@@H]1CNC(=O)N1	89958874	LKSLKQLFIFPFAS-RYUDHWBXSA-N	319.361	0.746	0	40	DCAB	
COc1cccc(C(=O)NCCn2ncccc2=O)c1OC	11856242	BTPBOFLPFQFSEX-UHFFFAOYSA-N	303.318	0.691	0	40	DCAB	
Cc1nnc(CN2CCC[C@@H](C(=O)N3CCSCC3)C2)n1C	1889101373	FWNFYIURLMPBEA-CYBMUJFWSA-N	323.466	0.911	0	40	DCAB	
Cc1nn(C)cc1CN1CCO[C@@]2(CCCCN(C)C2=O)C1	2037980814	JJJWTSZFZFTTMQ-INIZCTEOSA-N	306.410	0.942	0	40	DCAB	
O=C(NCCCO)c1ncn2c1CC[C@@H](C(=O)N1CCCC1)C2	2055713380	HUVAMXXQKZFRNO-GFCCVEGCSA-N	320.393	0.180	0	40	DCAB	
Cc1cc(N2CCC(NC(=O)CN3CCOC3=O)CC2)n[nH]1	225751273	NUYFQPUVRZDTKA-UHFFFAOYSA-N	307.354	0.255	0	40	DCAB	
COC(=O)NCC(=O)N1CCN(c2cccc(OC)c2)CC1	40555374	AFJSJUCIBHVWER-UHFFFAOYSA-N	307.350	0.700	0	40	DCAB	
CCn1cc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)c(C(N)=O)n1	101616845	SLOXBVAAIYAGOB-HLFFCZDVSA-N	318.333	0.463	0	40	DCAB	
C[C@@H](Cn1ccnc1)NC(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1	69739198	OHAIWPFEVTZRPN-UWVGGRQHSA-N	318.299	0.799	0	40	DCAB	
Cc1nnc2ccc(N3CCN(Cc4cnn(C)c4)CC3)nn12	69779208	WRQNQFWKPNWKJJ-UHFFFAOYSA-N	312.381	0.488	0	40	DCAB	
CC(C)N1CCC(NC(=O)[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)O)CC1	102332386	FOPIUUQCEONBBN-FQUUOJAGSA-N	308.378	0.630	0	40	DCAB	
CC(C)OC(=O)CCNC(=O)c1cccnc1N1CCOCC1	42000144	OVUBRSKSMQFBGJ-UHFFFAOYSA-N	321.377	0.990	0	40	DCAB	
NC(=O)[C@H](NC(=O)c1ccnc(-n2cncn2)c1)c1ccccc1	53792510	BDYPLRGLBSDBFW-CQSZACIVSA-N	322.328	0.619	0	40	DCAB	
O=C(NC[C@@H](C(=O)O)c1ccccc1)[C@@H]1CCS(=O)(=O)C1	61608951	MIHJIFGXCSIJIC-VXGBXAGGSA-N	311.359	0.406	0	40	DCAB	
CCOc1cccc(N2CCN(CCS(C)(=O)=O)CC2)n1	106873713	SMVKDOAGRCWXOG-UHFFFAOYSA-N	313.423	0.647	0	40	DCAB	
Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12	1566609	ZUQOBHTUMCEQBG-UHFFFAOYSA-N	319.316	0.621	0	40	DCAB	
CC(C)N1C[C@H](NC(=O)N[C@H](C)CN2CCOCC2)CC1=O	72293236	NDYVYDAWJIEPBS-CHWSQXEVSA-N	312.414	0.016	0	40	DCAB	
CCn1nc(C(=O)N2CCC[C@@H](n3cncn3)C2)ccc1=O	72277484	OENNPXKMWHLCBO-LLVKDONJSA-N	302.338	0.332	0	40	DCAB	
CCOC(=O)[C@@H]1CCCCN1S(=O)(=O)N1CCOC[C@@H]1C	58217343	WGZNJDPEWORVDF-RYUDHWBXSA-N	320.411	0.370	0	40	DCAB	
Cc1nc(C)n([C@@H]2CCCN(C(=O)CN3CCCNC3=O)C2)n1	72235414	LYZLIGMADMESNQ-CYBMUJFWSA-N	320.397	0.474	0	40	DCAB	
C[C@@H]1COCCN1C(=O)NCc1cccnc1-n1cncn1	46096557	FWDGYGRNSMLHLU-LLVKDONJSA-N	302.338	0.593	0	40	DCAB	
COc1cc(NC(=O)CCn2[nH]c(=O)ccc2=O)cc(OC)c1	12990320	ZUCSRVYXUHPIDI-UHFFFAOYSA-N	319.317	0.583	0	40	DCAB	
CS(=O)(=O)NC1(C(=O)NC[C@@H]2CCCO2)CCCCC1	48963682	PVSCKVCQPQHJTJ-NSHDSACASA-N	304.412	0.534	0	40	DCAB	
CC(=O)N[C@@H](C(=O)N1CCN(c2ccccn2)CC1)C(C)C	5062501	ZUAUOQSGPRLCLS-OAHLLOKOSA-N	304.394	0.891	0	40	DCAB	
CC(=O)NCC(=O)NCC(=O)Nc1cccc(N(C)C(C)C)c1	68479111	UGXACRYPANRNJI-UHFFFAOYSA-N	320.393	0.722	0	40	DCAB	
C[C@@H]1C[C@@H]1C(=O)OCC(=O)N1CCN(c2ncccn2)CC1	8099967	WPALNQXJVWKFGV-NEPJUHHUSA-N	304.350	0.324	0	40	DCAB	
CC[C@]1(C)NC(=O)N(NC(=O)c2ccc3c(c2)OCCO3)C1=O	9502338	ZBKHPXSULGMUTN-HNNXBMFYSA-N	319.317	0.823	0	40	DCAB	
Cc1cnn(C[C@H]2CCCN2CCCS(=O)(=O)N(C)C)c1	71876027	YQOBJEFRDTVXST-CQSZACIVSA-N	314.455	0.937	0	40	DCAB	
CS(=O)(=O)NCCN(CCCO)[C@@H]1CCc2ccccc21	71907833	HVGQZWAXPYPYFO-OAHLLOKOSA-N	312.435	0.908	0	40	DCAB	
O=C(NC[C@H]1COC2(CCCC2)O1)N[C@H]1CCS(=O)(=O)C1	95459420	CDKVLHDEMUPYMR-QWRGUYRKSA-N	318.395	0.158	0	40	DCAB	
COC(=O)C(C)(C)NC(=O)CN1C(=O)c2ccccc2C1=O	23152592	OWDOZVXUVDPBAM-UHFFFAOYSA-N	304.302	0.350	0	40	DCAB	
Cn1nccc1[C@H]1CCCCN1C(=O)c1ccc(=O)n(C)n1	328786139	KQQTXPNCTLXEBB-CYBMUJFWSA-N	301.350	0.881	0	40	DCAB	
COc1ccc(C(=O)NCCNC(=O)c2cc(C)n(C)n2)cc1	32647843	APMVXGIHNBUEMN-UHFFFAOYSA-N	316.361	0.897	0	40	DCAB	
NC(=O)CNC(=O)[C@@H]1[C@H]2CC[C@]3(CC(=O)c4ccccc4O3)[C@H]21	72334255	BKAAXHPLZVCZBW-AVSSEUARSA-N	314.341	0.648	0	40	DCAB	
COC(=O)c1ccc(NC(=O)C(=O)NC[C@](C)(O)C2CC2)cc1	62021785	RXVIUWGSJHUVTP-INIZCTEOSA-N	320.345	0.689	0	40	DCAB	
CCc1ccc(C(=O)O)cc1S(=O)(=O)N1CCN(C)CC1	37226270	BEEPDVULJKXZMB-UHFFFAOYSA-N	312.391	0.883	0	40	DCAB	
CN1CCN(C(=O)c2cc(NC(=O)c3ccco3)n(C)n2)CC1	40745774	MJDVQPIJLSUGPB-UHFFFAOYSA-N	317.349	0.653	0	40	DCAB	
C[C@H](Oc1cccc(N)c1)C(=O)NCCCN1CCOCC1	225398992	SBCFHYXVSCUURE-ZDUSSCGKSA-N	307.394	0.875	0	40	DCAB	
Cc1cccc(CN2CCN(CCS(N)(=O)=O)CC2)c1C	93741031	BOHFECZMIFTCRQ-UHFFFAOYSA-N	311.451	0.710	0	40	DCAB	
O=C(c1ccncc1)N1C[C@H]2CN(C(=O)c3cnccn3)C[C@H]2C1	96053970	BXVPEOULLFCCNL-OKILXGFUSA-N	323.356	0.716	0	40	DCAB	
COC[C@H]1C(=O)NCC12CCN(C(=O)c1ccccn1)CC2	96207494	NRMDIECKRYTSPY-LBPRGKRZSA-N	303.362	0.696	0	40	DCAB	
COCC(=O)NC[C@@H]1CCC[C@]2(CCN(c3ncccn3)C2)O1	96206737	GOPCBUWAQCLSHX-XJKSGUPXSA-N	320.393	0.757	0	40	DCAB	
Cc1cnc(C(=O)N2CCO[C@H](c3cc(O)nc(C)n3)C2)cn1	257236803	HDVVVOSETOZOPN-ZDUSSCGKSA-N	315.333	0.803	0	40	DCAB	
CN1C(=O)CO[C@H]2CCN(C(=O)c3n[nH]c4c3CCCC4)C[C@@H]21	257228999	FWEKWIZQFAFILU-STQMWFEESA-N	318.377	0.360	0	40	DCAB	
c1cnc(N2CC[C@@]3(COCCN([C@H]4CCOC4)C3)C2)nc1	253596180	OEHCKIAIXUUOGR-HOCLYGCPSA-N	304.394	0.794	0	40	DCAB	
CCN(C[C@@]1(C)Cc2c(N)nc(N)nc2O1)C(=O)CCC(=O)O	257237353	HGBUCCMBUPCQQN-CQSZACIVSA-N	323.353	0.048	0	40	DCAB	
CC1(c2nccs2)CCN(C(=O)CNS(C)(=O)=O)CC1	257231257	GFYOKUIHNIHTRO-UHFFFAOYSA-N	317.436	0.572	0	40	DCAB	
C[C@]1(C(=O)N2CCN(c3nccs3)CC2)CN(C=O)CCO1	257302961	SFDQQDGSHVLXLJ-CQSZACIVSA-N	324.406	0.039	0	40	DCAB	
O=C(Cn1ccnc1)NCc1ccnc([C@@H]2CCCOC2)n1	257328578	XGHOONOKOBNXPT-GFCCVEGCSA-N	301.350	0.884	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(=O)CCn2ccc(C)n2)CCN1C(C)C	257254114	KBRHRHQKQFYDOX-AWEZNQCLSA-N	321.425	0.249	0	40	DCAB	
CC(C)(C)S(=O)(=O)c1ccc(N2CC[C@H](C(N)=O)C2)cn1	267575948	YBMWXJXZYGRBBO-JTQLQIEISA-N	311.407	0.965	0	40	DCAB	
CC(C)c1nnc(N2C(=S)N[C@H]3CS(=O)(=O)C[C@H]32)s1	575421077	GKVOXGDSCWBOGI-NKWVEPMBSA-N	318.449	0.522	0	40	DCAB	
Cc1noc(CC(=O)N2CCc3ncnc(N(C)C)c3CC2)n1	585110511	UMNYAHGCKIJMOZ-UHFFFAOYSA-N	316.365	0.404	0	40	DCAB	
CC(=O)N1CCC[C@@]1(CO)CC(=O)N(C)CCc1ccccn1	585280650	MTUFJQMKPHNSKD-KRWDZBQOSA-N	319.405	0.846	0	40	DCAB	
CN(C(=O)CCn1ncc2ccccc21)[C@@H]1COC[C@@H](O)[C@H]1O	585285222	ALPVZWRFGPWEPZ-FMKPAKJESA-N	319.361	0.005	0	40	DCAB	
CS(=O)(=O)NCCNC(=O)N1CCC[C@H]1C1CCCC1	56833473	CJDLTIKBVOMFPE-LBPRGKRZSA-N	303.428	0.900	0	40	DCAB	
Cc1cc(C)cc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1	15952029	RWWVFPDIHOSVCR-UHFFFAOYSA-N	309.347	0.789	0	40	DCAB	
O=C([C@@H]1CN(c2nccn3nccc23)CCO1)N1CCCC1	1889114146	FKGHFWGSIHCASM-ZDUSSCGKSA-N	301.350	0.557	0	40	DCAB	
CN(C)c1cc(N2CCN(c3nccn4nccc34)CC2)ncn1	1889134443	LZGSYXHKFAHWNP-UHFFFAOYSA-N	324.392	0.912	0	40	DCAB	
NC(=O)CCS(=O)(=O)CCN1CCCc2cc(F)ccc21	26623409	KJGIDDRNMHKGJV-UHFFFAOYSA-N	314.382	0.869	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)N[C@H](C)Cn2cccn2)o1	31402663	CZHWSQGEERQHDN-SECBINFHSA-N	312.351	0.203	0	40	DCAB	
Cn1ccc(C(=O)NCc2ccccc2Cn2cncn2)cc1=O	33107701	UVQQDEZTPLTXSY-UHFFFAOYSA-N	323.356	0.955	0	40	DCAB	
CCN(C[C@@H](O)COc1ccc(C)cc1OC)S(=O)(=O)O	3117444	YUDYOOYVPWFNCP-LLVKDONJSA-N	319.379	0.868	0	40	DCAB	
CC(C)N(C)Cc1cc(=O)n2c(n1)CN(C(=O)CCF)CC2	2055772874	PCTSEDWDHQADAY-UHFFFAOYSA-N	310.373	0.785	0	40	DCAB	
C[C@H](C(=O)N[C@H]1CCSC1=O)n1nc2c(cc1=O)CCC2	585150529	PDKUFOSFRSOMMY-KCJUWKMLSA-N	307.375	0.441	0	40	DCAB	
CS(=O)(=O)N1CCC(NC(=O)c2cn3ccccc3n2)CC1	40512903	DUQUZYKGJHWQGZ-UHFFFAOYSA-N	322.390	0.488	0	40	DCAB	
Cc1cc(NC(=O)COc2ccc(-n3cnnn3)cc2)no1	2616331	UROUVILQGUIOTD-UHFFFAOYSA-N	300.278	0.976	0	40	DCAB	
C[C@@H]1CN(C(=O)[C@@H]2C[C@@H]2c2cnn(C)c2)C[C@@H]1N1CCOCC1	76052508	CPDDEVQMVJGBTP-MIGQKNRLSA-N	318.421	0.703	0	40	DCAB	
CC1(C)[C@@H](OC[C@H](O)CN(CCO)CCO)[C@@]2(C)CC[C@@H]1C2	6617274	DDMGCGGKEMYWRP-ANQUJSFKSA-N	315.454	0.865	0	40	DCAB	
COc1ccc(S(=O)(=O)NCC(=O)N2CCCCC2)cc1	8158101	SFGFNKSBWSJKJV-UHFFFAOYSA-N	312.391	0.986	0	40	DCAB	
COCc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)NC2CC2)nn1	8298521	DVCRKHRAVJVYCM-GLQYFDAESA-N	319.409	0.414	0	40	DCAB	biogenic,in-vitro
COC(=O)[C@H]1C2[C@@H]3[C@@H]4C([C@@H]1C(=O)OC)[C@@H]1C4C3(C(=O)OC)[C@H]21	104281489	PCKYFRAOTBBMKI-BMBZCEKRSA-N	306.314	0.106	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)NC2CCC(O)CC2)cc1	24760537	GWBQCZSHYDDHQM-UHFFFAOYSA-N	312.391	0.628	0	40	DCAB	
O=C1[C@@H]2ON3CCOC[C@@H]3[C@H]2C(=O)N1c1ccc(Cl)cc1	106345325	XYHVDHOGTZELOX-IJLUTSLNSA-N	308.721	0.844	0	40	DCAB	
O[C@@H](CNC[C@H]1CCCN1c1cccnn1)Cn1cccn1	72267399	JUNUMULWZGFFBE-KGLIPLIRSA-N	302.382	0.293	0	40	DCAB	
CCc1ccc(CNC(=O)Cn2ccc(=O)n(C)c2=O)s1	44939058	PBHFGOFDEVSOGY-UHFFFAOYSA-N	307.375	0.487	0	40	DCAB	
CN(C)c1cc(C(=O)N2CCN(CC(C)(C)O)CC2)ccn1	69947226	UFJSZBCQLMYXKK-UHFFFAOYSA-N	306.410	0.676	0	40	DCAB	
COc1cc(CNc2ncn[nH]2)cc(Cl)c1OCC(N)=O	13942692	WHXAHCDTQRDEOV-UHFFFAOYSA-N	311.729	0.943	0	40	DCAB	
Cc1ccc(C(=O)N2CCN(C[C@@H]3CCCO3)CC2)c(=O)[nH]1	65552884	PJDJESIUFDHDLF-ZDUSSCGKSA-N	305.378	0.620	0	40	DCAB	
CN(C)c1nc(N)nc(Cn2cc(C(F)(F)F)ccc2=O)n1	14158262	WBLWDMQWJNCYCJ-UHFFFAOYSA-N	314.271	0.749	0	40	DCAB	
CC(=O)N1CCN(C(=O)CN(CCO)Cc2ccccc2)CC1	70927227	BOVLLYGMEHWYAM-UHFFFAOYSA-N	319.405	0.172	0	40	DCAB	
Cc1ccc(F)c(N2CCC[C@@H](NC(=O)Cn3cnnn3)C2)c1	72287097	YXHAOQPRONAYMF-GFCCVEGCSA-N	318.356	0.906	0	40	DCAB	
CC(C)c1nc2n(n1)C[C@H](NCC(=O)NC1CCOCC1)CC2	71871857	MMVXCRWQPNIOKM-CYBMUJFWSA-N	321.425	0.601	0	40	DCAB	
C[C@H](C(=O)Nc1nccs1)N1CCc2nn(C)c(=O)cc2C1	72302333	NRJKGRYDJAEOOH-SECBINFHSA-N	319.390	0.622	0	40	DCAB	
O=C(O[C@H]1CCS(=O)(=O)C1)c1cnn(-c2ccccc2)n1	73189723	HIBLSYTZBOYDGG-NSHDSACASA-N	307.331	0.611	0	40	DCAB	
O=C1[C@H]2[C@H]3C=C[C@@](C4OCCO4)(O3)[C@@H]2C(=O)N1Cc1ccco1	409287631	XKRYTHHGLLFSLT-KZTGVZKYSA-N	317.297	0.461	0	40	DCAB	
Cc1nsc(N2CCN(Cc3cc(=O)c(O)co3)CC2)n1	81576950	VSFYIODXUOTKSR-UHFFFAOYSA-N	308.363	0.828	0	40	DCAB	
C[C@H]1NC(=S)N(Cc2ccc(NS(C)(=O)=O)cc2)C1=O	48642166	XTMDQRLADZHPPM-MRVPVSSYSA-N	313.404	0.663	0	40	DCAB	
Cc1ccc2c(c1)NC(=O)[C@@](C)(C(=O)N1CCN(C)CC1)O2	40778884	XYRGQENNRSCEBM-INIZCTEOSA-N	303.362	0.859	0	40	DCAB	
CO[C@H]1CCN(C(=O)c2ccnn2C)[C@@H]2CN(CC3CC3)C[C@H]12	96109452	NYFNJODLPHCYNQ-IMJJTQAJSA-N	318.421	0.991	0	40	DCAB	
CCn1nnc2c1[C@H](COC)CN(C(=O)c1ccnnc1)C2	96045513	IMPLNRCIFORREY-NSHDSACASA-N	302.338	0.474	0	40	DCAB	
COC[C@@H]1CC2(CCN(S(=O)(=O)N(C)C)CC2)CN1C	96208622	AKRQAKKPCKJJPZ-LBPRGKRZSA-N	305.444	0.226	0	40	DCAB	
Cn1cnc(S(=O)(=O)NC[C@@]2(O)CCc3ccccc3C2)c1	96026045	PXQPNFOEFYAHNX-OAHLLOKOSA-N	321.402	0.618	0	40	DCAB	
CN1CCC[C@H]1C(=O)N1CCN(C[C@@H](O)CC(F)(F)F)CC1	240569416	HAMFXDSPAHDYNK-RYUDHWBXSA-N	323.359	0.538	0	40	DCAB	
Cc1ccc([C@H]2CN(C(=O)c3ccc(=O)n(C)n3)CCO2)nc1	257338613	YYEDJSKHHXMJIU-CQSZACIVSA-N	314.345	0.697	0	40	DCAB	
CN1CCN(C(=O)c2ccc3c(c2)CCC3)C[C@H](C(N)=O)C1	257206164	BCDFBHXTTHFHCG-OAHLLOKOSA-N	301.390	0.664	0	40	DCAB	
CCN1C(=O)CCc2cc(S(=O)(=O)NCCCO)ccc21	257173031	AVIKUOOONHYYNS-UHFFFAOYSA-N	312.391	0.646	0	40	DCAB	
CN(CCO)C[C@@H]1COCCN1C(=O)COc1ccccc1	85469920	LRWKUFXXAZKWMX-CQSZACIVSA-N	308.378	0.217	0	40	DCAB	
Cn1ccnc1CN1C[C@H](c2ccc(F)cc2)[C@@H](O)[C@H]1CO	585292209	GBPUKTBQICZJRL-IIAWOOMASA-N	305.353	0.880	0	40	DCAB	
CN(C)Cc1cc([C@@H]2CCCN2S(=O)(=O)N(C)C)nn1C	19710072	SLMMMNOOEQOBIH-ZDUSSCGKSA-N	315.443	0.425	0	40	DCAB	
OC[C@@H]1O[C@H](n2cnc3c(Cl)nc(Cl)nc32)C[C@@H]1O	164215953	WCBMAWWRSUVVSE-ZLUOBGJFSA-N	305.121	0.774	0	40	DCAB	
CN1CCN(C(=O)N[C@H]2CC(=O)N(c3cccc(F)c3)C2)CC1	4373773	GYDIMRVZEILFNH-ZDUSSCGKSA-N	320.368	0.888	0	40	DCAB	
O=S(=O)(C1CC1)N1CCN(c2ncnc3c2CCC3)CC1	858681544	DOEIKKDEZINJOJ-UHFFFAOYSA-N	308.407	0.580	0	40	DCAB	
Cn1cc(N2C[C@@]3(CCN(C(=O)[C@H]4CCOC4)C3)CC2=O)cn1	1565551195	NJNDMKHTLUPXRO-LRDDRELGSA-N	318.377	0.412	0	40	DCAB	
O=C([C@@H]1CN(c2ccncn2)CCO1)N1CCC(F)(F)CC1	2086881891	WABOHANAJGYEFU-NSHDSACASA-N	312.320	0.940	0	40	DCAB	
O[C@H](CN1CCCN(C[C@@H](O)C(F)(F)F)CC1)C(F)(F)F	20218602	WIMBFQAYZDLXAW-RKDXNWHRSA-N	324.265	0.841	0	40	DCAB	
O=C(CN1CCC(O)CC1)N[C@@H]1CCN(Cc2ccccc2)C1	20950982	BWVBNXBPBYRCQJ-MRXNPFEDSA-N	317.433	0.834	0	40	DCAB	
O=C(NCc1nnc2ccccn12)[C@H]1CC(=O)N(CC2CC2)C1	46318977	UCBIGDMGNRSDST-LBPRGKRZSA-N	313.361	0.604	0	40	DCAB	
CCn1ccnc1CN1C[C@H](C)[C@H](N2CCN(C(C)=O)CC2)C1	76055318	XGUPLTHIODVOLO-GOEBONIOSA-N	319.453	0.887	0	40	DCAB	
Cc1nn(C)c(Cl)c1COC(=O)CN(C)S(C)(=O)=O	78803010	TXSBGXZAHYBFRC-UHFFFAOYSA-N	309.775	0.317	0	40	DCAB	
Cc1nccc(C(=O)NCCS(=O)(=O)c2ccccc2)n1	79579449	OAEMCYPEFXNLLD-UHFFFAOYSA-N	305.359	0.989	0	40	DCAB	
COCCN1CC2(CCC1=O)CCN(C(=O)[C@@H]1CCOC1)CC2	108534601	IWSYFLKMJQNLTH-CQSZACIVSA-N	324.421	0.901	0	40	DCAB	
O=C(NCc1cc[nH]n1)c1ccc(S(=O)(=O)N2CCCC2)o1	53049388	GSPVGXWZARJUQW-UHFFFAOYSA-N	324.362	0.717	0	40	DCAB	
CCc1nc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)cs1	23294415	MAHUCMBYCDSGPK-UHFFFAOYSA-N	305.363	0.501	0	40	DCAB	
CCCN1CCN(C(=O)Cn2c(=O)cnc3ccccc32)CC1	25572459	NLDHHYILCFBXSJ-UHFFFAOYSA-N	314.389	0.951	0	40	DCAB	
CC(C)CN(CC(N)=O)Cc1nnnn1Cc1ccccc1	26127961	VYHJUWIXJNJIJA-UHFFFAOYSA-N	302.382	0.665	0	40	DCAB	
COc1cccc(C(=O)NCCNC(=O)c2cc(C)n[nH]2)c1	48275968	SEFWDPUILPRCGW-UHFFFAOYSA-N	302.334	0.887	0	40	DCAB	
CCNC(=O)NC(=O)[C@@H](C)N(C)CC(=O)Nc1ccc(O)cc1	58010933	JDDYUCXERLDODT-SNVBAGLBSA-N	322.365	0.497	0	40	DCAB	
CN(C)c1ccc(C(=O)N2CCN([C@@H]3CCC[C@H]3O)CC2)nn1	72269907	IFNGWQLIRITOQJ-ZIAGYGMSSA-N	319.409	0.214	0	40	DCAB	
CN(C)c1ccc(NC(=O)CCNC(=O)c2cnccn2)cn1	48310616	YFYCHXGLXYRGCC-UHFFFAOYSA-N	314.349	0.696	0	40	DCAB	
CNC(=O)CCNS(=O)(=O)c1cc(C)c(OC)cc1C	48367214	OPBRTRHDRAZADB-UHFFFAOYSA-N	300.380	0.726	0	40	DCAB	
C[C@@H]1CN(C(=O)C2=NN(c3ccccc3)[C@@H](C(N)=O)C2)CCO1	29442337	XPVSIAJASCGKQU-BXUZGUMPSA-N	316.361	0.354	0	40	DCAB	
CC1(C)NC(=O)N(C[C@H](O)CN2CCc3ccccc3C2)C1=O	71825011	ZZLYDPDBPIMEBA-CQSZACIVSA-N	317.389	0.736	0	40	DCAB	
Cc1noc([C@H](C)N2CCN(CC(=O)N3CCCC3)CC2)n1	65610635	IBJQXGBEWNGJLU-LBPRGKRZSA-N	307.398	0.679	0	40	DCAB	
COc1ccc(S(=O)(=O)NC2CCN(C(C)=O)CC2)cc1	14806063	ZANKNUUNDKGMHP-UHFFFAOYSA-N	312.391	0.984	0	40	DCAB	
CNS(=O)(=O)CCC(=O)NCCN(C)Cc1ccccc1	95453116	GMHWBLKQSMVFDV-UHFFFAOYSA-N	313.423	0.174	0	40	DCAB	
O=C1[C@H](N2CCCC[C@H]2CN2CCOCC2)CCN1C1CC1	89819035	DWJQRYZIJWZERD-JKSUJKDBSA-N	307.438	0.936	0	40	DCAB	
O=C(CNC(=O)NCC1CCCC1)NCCCn1ccnc1	89884693	ZWSRXLMHXIHZDW-UHFFFAOYSA-N	307.398	0.879	0	40	DCAB	
CCN(C(=O)CN1CCCN(Cc2noc(C)n2)CC1)C1CC1	75603189	LFKZRYXHKPSHHO-UHFFFAOYSA-N	321.425	0.897	0	40	DCAB	
COc1cc(/C=C2/NC(=O)NC2=O)ccc1O[C@@H](C)C(=O)O	409011424	HRBQDKKEZYMRDR-JGESFRBXSA-N	306.274	0.727	0	40	DCAB	
CCNC(=O)[C@@H](C)N(c1ccc(OC)cc1)S(C)(=O)=O	408772198	FEIGOPGZLGXOPD-SNVBAGLBSA-N	300.380	0.986	0	40	DCAB	
CCN(CC(=O)NC)S(=O)(=O)c1cc(C)ccc1OC	39985464	SEINMNDWLSLRQF-UHFFFAOYSA-N	300.380	0.760	0	40	DCAB	
CNC(=O)[C@@]1(C)CN(C(=O)c2cc(OC)cc(OC)c2)CCO1	72379492	ARWSBLMXFBIPKD-MRXNPFEDSA-N	322.361	0.681	0	40	DCAB	
CN(C)[C@@H](CNC(=O)C(=O)Nc1c[nH]ccc1=O)c1ccco1	44890888	PCGUNCWSEKNNSO-NSHDSACASA-N	318.333	0.326	0	40	DCAB	
Cc1nc2c(c(N[C@@H](CO)C(N)=O)n1)Cc1ccccc1OC2	95508184	RVUGZONZSGSBLS-LBPRGKRZSA-N	314.345	0.526	0	40	DCAB	
CCS(=O)(=O)N1Cc2nccn2C[C@@H](Cn2cccn2)C1	96188593	ASIJVPAZLKYNSM-LBPRGKRZSA-N	309.395	0.561	0	40	DCAB	
Cc1n[nH]c([C@H]2C[C@@H]3CCN(C(=O)c4ccnnc4)C[C@H]3O2)n1	96046210	YDJZMBRPGOFRPF-CYZMBNFOSA-N	314.349	0.895	0	40	DCAB	
O=C(NC[C@H]1Cn2nncc2CO1)c1ccc2c(c1)OCO2	96199138	ZWEJDCYRQFPIDG-NSHDSACASA-N	302.290	0.336	0	40	DCAB	
COCc1cc(=O)c(O)c([C@@H](CC(=O)OC)c2cnn(C)c2)o1	96115083	RGUZGQUXIWBCSI-NSHDSACASA-N	322.317	0.920	0	40	DCAB	biogenic
O=C(O)CNS(=O)(=O)c1cc2c(cc1Cl)CCC(=O)N2	536292130	HTBCFNMQYVGRQT-UHFFFAOYSA-N	318.738	0.588	0	40	DCAB	
CNC(=O)[C@@H]1COC[C@H]2CN(C(=O)c3cccc(OC)c3)C[C@@H]12	97953301	ALLHGEPRHQSYMI-BPLDGKMQSA-N	318.373	0.776	0	40	DCAB	
COC(=O)c1cn(NC(=O)c2cc(C)on2)cc2c(O)nnc1-2	524732855	URHGHHCJOPFWNV-UHFFFAOYSA-N	317.261	0.555	0	40	DCAB	
CC(C)[C@@H](CNC(=O)[C@H](C)n1cncn1)N1CCN(C)CC1	42582864	AEAHNJNIXDMMPG-UONOGXRCSA-N	308.430	0.227	0	40	DCAB	
CO[C@@H]1CCC[C@@H](NC(=O)Cn2nnc3ccccc32)[C@H]1O	257206280	BCRUYASSRZBSHG-UXIGCNINSA-N	304.350	0.476	0	40	DCAB	
O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2Cc1nc2ccccc2[nH]1	575420472	BXRPEHRXTDPMEB-WDEREUQCSA-N	322.415	0.419	0	40	DCAB	
O=S1(=O)C=C[C@@H](NS(=O)(=O)c2cccc3cccnc23)C1	575424442	AINCJGKWWFCYQC-LLVKDONJSA-N	324.383	0.824	0	40	DCAB	
C[C@@H]1C[C@H]1C(=O)N1Cc2cccn2C[C@H](OCC(=O)N(C)C)C1	575402666	AJVBRQJYKJJCND-VHDGCEQUSA-N	319.405	0.960	0	40	DCAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)CC1(O)CCCCC1	585288078	OYDMUNNPSSYALD-NFAWXSAZSA-N	315.410	0.959	0	40	DCAB	
COCC(=O)N1CCn2cc(CC(=O)N3CCCC3)nc2[C@H]1C	585098735	YOVDRQHNLHITBK-GFCCVEGCSA-N	320.393	0.598	0	40	DCAB	
CN(C)CCC(=O)N1Cc2ccnn2C[C@H](OCC2CC2)C1	585099178	RLJAVSZWDCJHLB-OAHLLOKOSA-N	306.410	0.972	0	40	DCAB	
O=C(Cc1ccccc1)NCCNC[C@@H]1CNc2ccnn2C1	58328920	DKZQZVMPHKZURY-OAHLLOKOSA-N	313.405	0.873	0	40	DCAB	
CCN(C(=O)c1ccn(C)c(=O)c1)[C@@H](C)CS(C)(=O)=O	97001888	SIPBITVTPQOHLC-JTQLQIEISA-N	300.380	0.281	0	40	DCAB	
COCc1nsc(N2CC[C@@H](N(C)S(C)(=O)=O)C2)n1	1888853214	UILDWLMXPIQBEI-MRVPVSSYSA-N	306.413	0.155	0	40	DCAB	
COc1ccc(NC(=O)CCn2ccc(=O)[nH]c2=O)c(OC)c1	11905159	CIKANNQVLZLDRV-UHFFFAOYSA-N	319.317	0.583	0	40	DCAB	
Cn1nc2c(cc1=O)C[C@@H](NC(=O)c1cc(C3CC3)on1)CC2	225787502	CDBVUUBONPDYRD-NSHDSACASA-N	314.345	0.933	0	40	DCAB	
COCCCn1c(S[C@@H]2CCCCNC2=O)n[nH]c1=O	28266658	KRSMXQDBMJYUOQ-SECBINFHSA-N	300.384	0.369	0	40	DCAB	
NS(=O)(=O)c1ccc(CCNC(=O)c2cscn2)cc1	41499298	MXMQUPWBQJPEFO-UHFFFAOYSA-N	311.388	0.763	0	40	DCAB	
CC(C)S(=O)(=O)N1CCN(c2ncc(Cl)cn2)CC1	2086903794	WVIMPQGLPKFNQV-UHFFFAOYSA-N	304.803	0.990	0	40	DCAB	
CCN=c1ccnc(N2CCN([C@H]3CCCC[C@@H]3O)CC2)[nH]1	2087122755	QPQKXTZONJQCCI-KBPBESRZSA-N	305.426	0.756	0	40	DCAB	
CCn1cc(-c2noc(CNC(=O)CN3CCOC3=O)n2)cn1	585401791	XFMLZDVHLKZEQI-UHFFFAOYSA-N	320.309	0.021	0	40	DCAB	
Cn1c(=O)c2c(nc3n2CCN3c2cccc(O)c2)n(C)c1=O	12422034	XEQZISHLQXJTDD-UHFFFAOYSA-N	313.317	0.291	0	40	DCAB	
Cc1cc(OCC(=O)N2C[C@@H](C)[C@@H](N3CCOCC3)C2)no1	76053956	QBFQAGYRNUJDKE-YPMHNXCESA-N	309.366	0.541	0	40	DCAB	
Cc1ccc(N2CCC[C@@H](N(C)CCS(C)(=O)=O)C2)nn1	69920737	QGPONWXCRWOHRF-CYBMUJFWSA-N	312.439	0.730	0	40	DCAB	
CN1N=C(C(=O)N2CCCC[C@H]2Cn2cccn2)CCC1=O	69971828	NGSIIOXDJSWMLI-LBPRGKRZSA-N	303.366	0.872	0	40	DCAB	
COCCOc1ncccc1C(=O)N1CCCn2ncnc21	71839379	FDLZXVJWVUPJJX-UHFFFAOYSA-N	303.322	0.749	0	40	DCAB	
COC(=O)[C@@H]1[C@H]2C=C[C@]3(CN(CCCOC(C)C)C(=O)[C@H]13)O2	102812146	QUBYIAGDCXXOFL-NFFDBFGFSA-N	309.362	0.757	0	40	DCAB	
Cc1nn(C)c(Cl)c1C(=O)NCCCN(C)S(C)(=O)=O	41949938	FTKPWCATRMNAOW-UHFFFAOYSA-N	322.818	0.393	0	40	DCAB	
CCN(CCCNc1nn(C)c(=O)n(C)c1=O)c1ccccc1	12549744	HRMCTEPUBTYSRQ-UHFFFAOYSA-N	317.393	0.808	0	40	DCAB	
COC(=O)[C@@H](C)Nc1ccc(CC(=O)N2CCN(C)CC2)cc1	173983225	KVWHRTXZGVXQDR-CYBMUJFWSA-N	319.405	0.977	0	40	DCAB	
COCCOC[C@H](O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	2147884	JRIGTVRHELNNNO-RRFJBIMHSA-N	322.405	0.291	0	40	DCAB	biogenic
C[C@H](Cc1ccco1)NC(=O)NC[C@H]1CCS(=O)(=O)C1	48853107	IARGFUCQMZSLDM-GHMZBOCLSA-N	300.380	0.945	0	40	DCAB	
C[C@@H]1CCc2nc(NC(=O)CNS(C)(=O)=O)sc2C1	49032377	FZJWOKWNLFIQQD-SSDOTTSWSA-N	303.409	0.756	0	40	DCAB	
O=C1CC[C@H](C(=O)NC[C@H](c2cccs2)N2CCOCC2)N1	65590689	SXIIXDPQLOBXFU-VXGBXAGGSA-N	323.418	0.516	0	40	DCAB	
O=c1c2cnc3nc(C(F)(F)F)nn3c2ccn1-n1cnnc1	20639020	WPKRTTNPVRWMAM-UHFFFAOYSA-N	322.210	0.361	0	40	DCAB	
COC[C@H](C)NC(=O)CSc1nnnn1-c1ccccc1	4988429	VHLCDEAKVUHYAB-JTQLQIEISA-N	307.379	0.906	0	40	DCAB	
C[C@@H](Oc1ccc(OC(=O)Cc2ccn(C)n2)cc1)C(N)=O	96007360	YULYWIOXIFSRKT-SNVBAGLBSA-N	303.318	0.821	0	40	DCAB	
O=C(N[C@H]1CCN(Cc2ccccc2)C1=O)c1ccc(=O)[nH]c1	71839231	MFDFADFIFVOZHD-AWEZNQCLSA-N	311.341	0.906	0	40	DCAB	
O=C(CN[C@@H]1CCc2ncnn2C1)N1CCc2sccc2C1	71871735	XDNCIODDJLWUQL-GFCCVEGCSA-N	317.418	0.829	0	40	DCAB	
CCCNC(=O)CN1CCN([C@H](C(N)=O)c2ccccc2)CC1	71892844	GCMTXRMHIPIMTP-INIZCTEOSA-N	318.421	0.357	0	40	DCAB	
CC(C)(C)[C@H](O)CN1CCN(C(=O)CN2CCCC2=O)CC1	69771702	WUOZWGXWRKWDNX-CYBMUJFWSA-N	311.426	0.160	0	40	DCAB	
Cc1cc(NC(=O)CN2CCN(C[C@@H](C)O)[C@H](C)C2)n(C)n1	71864396	CRUPMFZLSFREGK-CHWSQXEVSA-N	309.414	0.054	0	40	DCAB	
COC(=O)[C@H](C)CS(=O)(=O)NCc1cccc(OC)c1	75103741	SNSIKGLVBOFFNE-SNVBAGLBSA-N	301.364	0.924	0	40	DCAB	
O=C(Cn1nnc2ccccc2c1=O)N1CCOC[C@H]1C1CC1	89866529	LWEGLPIVHPQBTO-AWEZNQCLSA-N	314.345	0.429	0	40	DCAB	
CCc1nc2n(n1)C[C@@H](NCC(=O)Nc1cc(C)nn1C)CC2	75603593	HCWUJPXZJYXABE-NSHDSACASA-N	317.397	0.426	0	40	DCAB	
CC(C)Cn1nc2n(c(=O)c1=O)C[C@H]1CCN(C(C)C)C[C@H]21	306125818	DCYQOTMIQJZATB-OLZOCXBDSA-N	306.410	0.889	0	40	DCAB	
COC[C@@H](C)NC(=O)CN(c1cccc(F)c1)S(C)(=O)=O	408626719	WBQTXZUYIWKYSJ-SNVBAGLBSA-N	318.370	0.743	0	40	DCAB	
CC[C@H](NC[C@H](O)COc1ccc(NC(C)=O)cc1)C(=O)O	28295638	KLGWLYVTYXVGRT-JSGCOSHPSA-N	310.350	0.838	0	40	DCAB	
COC(=O)CNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	62001297	KZDUFSRXXIPTOY-AUTRQRHGSA-N	315.395	0.001	0	40	DCAB	biogenic
C[C@@]12C=C[C@@H](O1)[C@@H](C(=O)O)[C@@H]2C(=O)NNC(=O)c1ccccc1	33393927	FJRDPFMPKMPYCF-QHSOUUPTSA-N	316.313	0.492	0	40	DCAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)NC	33773196	PLIXLWLGNXLAGI-UHFFFAOYSA-N	310.350	0.626	0	40	DCAB	
Cn1cc(C(=O)N2CCO[C@H](c3ccc(C(N)=O)cn3)C2)cn1	72388069	HRXIOUTWYXQTJH-ZDUSSCGKSA-N	315.333	0.128	0	40	DCAB	
CC(=O)N1C[C@@H]2CN(Cc3cccnc3)CCN2[C@](C)(CO)C1	514288329	DBEWCNBWTINYHI-IRXDYDNUSA-N	318.421	0.181	0	40	DCAB	biogenic,in-vitro
CS(=O)(=O)NC[C@]12COC[C@H]1CN(Cc1ccncc1)C2	96108322	UUNPTVGQHGJXKB-KGLIPLIRSA-N	311.407	0.079	0	40	DCAB	
COC(=O)CNC(=O)c1nnn(Cc2ccc(C)cc2)c1OC	96183389	UGAFPVTXNVMULQ-UHFFFAOYSA-N	318.333	0.546	0	40	DCAB	
CN(C)CC(=O)N1CC[C@]2(C[C@H](Oc3cccnc3)CO2)C1	96072516	ATAAXPFOLVMUFV-HOCLYGCPSA-N	305.378	0.782	0	40	DCAB	
CNC(=O)[C@@]1(C)CN(S(=O)(=O)c2cccs2)CCO1	257304729	SMYGALSTHOOGAB-LLVKDONJSA-N	304.393	0.274	0	40	DCAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)CCc1cccnc1	585287900	GWRXWZOKLLEPLU-FMKPAKJESA-N	308.378	0.901	0	40	DCAB	
CN(C)c1nccc([C@@H]2CCCN2S(=O)(=O)c2cn[nH]c2)n1	72364588	QNXBECFPTSVHNA-LBPRGKRZSA-N	322.394	0.792	0	40	DCAB	
COC(=O)CN1C(=O)/C(=C/c2ccc(OC)cc2)NC1=S	8116317	VYDQQSVZGZXCSJ-XFFZJAGNSA-N	306.343	0.926	0	40	DCAB	
CO[C@H]1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O1	5431138	JTQYAWBAXLZBQR-FDYHWXHSSA-N	304.295	0.174	0	40	DCAB	
CCOC(=O)[C@]1(C)N[C@H](c2cccs2)[C@H]2C(=O)N(C)C(=O)[C@@H]21	19529789	NPGQAVBZJYQQNO-MYQWFSQQSA-N	322.386	0.945	0	40	DCAB	
CCOCCN1CCN(S(=O)(=O)c2c(C)noc2C)CC1	33869622	BCQSZAQVKAACRG-UHFFFAOYSA-N	317.411	0.634	0	40	DCAB	
CCOC(=O)CCC(=O)NCCn1ccc(-c2cnccn2)n1	238957116	YBRZJEUCRGYOBV-UHFFFAOYSA-N	317.349	0.800	0	40	DCAB	
CN1C[C@@]2(COCC1=O)CN(Cc1cccc(F)c1)CCO2	2037980812	JHBZDTDKHSHEAO-INIZCTEOSA-N	308.353	0.885	0	40	DCAB	
CN1CCCC[C@]2(CN(C(=O)c3cncn3C)CCO2)C1=O	2037984822	OXDYEBHSKRUDNM-HNNXBMFYSA-N	306.366	0.274	0	40	DCAB	
CCNC(=O)C(=O)NCCN1CCO[C@@H](c2ccccc2)C1	17296711	ACBMANPBQIJKDW-CQSZACIVSA-N	305.378	0.312	0	40	DCAB	
O=C(NCCN1CCOCC1)C(=O)Nc1ccc(F)cc1F	22852786	IFKYTGRRUAQVNK-UHFFFAOYSA-N	313.304	0.352	0	40	DCAB	
CCOC(=O)[C@@H]1[C@H]2C=C[C@]3(CN(C[C@H]4CCCO4)C(=O)[C@H]13)O2	490416	XEPQPPSBVXFJOA-ZRTFPUAOSA-N	307.346	0.511	0	40	DCAB	biogenic
CNC(=O)NC(=O)CCN(C)Cc1ccc2c(c1)OCCO2	40493982	SMCYYUHDVAAXJK-UHFFFAOYSA-N	307.350	0.735	0	40	DCAB	
CCN(CC(=O)c1c(N)n(CC)c(=O)[nH]c1=O)c1ccccc1	40468735	ONSJKZLMRQGGRQ-UHFFFAOYSA-N	316.361	0.848	0	40	DCAB	
COc1ccc(Cl)cc1S(=O)(=O)N(CCO)CCO	41105542	ZPAQLPQCSUKZLY-UHFFFAOYSA-N	309.771	0.324	0	40	DCAB	
O=C([C@H]1CCS(=O)(=O)C1)N1CCCC[C@@H]1Cn1cccn1	69709368	ZVPPBTCABTXUDH-QWHCGFSZSA-N	311.407	0.699	0	40	DCAB	
COCCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)OC	57946337	CFJKRCVORXNNCE-MRXNPFEDSA-N	318.329	0.785	0	40	DCAB	
C[C@@H](NC(=O)C1CCN(S(N)(=O)=O)CC1)c1ccccc1	24647666	YXBCPQWPHYWMAX-LLVKDONJSA-N	311.407	0.779	0	40	DCAB	
Cc1nn(C)c(C)c1CNC(=O)[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)O	102026994	FJJQBBLQDBWKOM-RVMXOQNASA-N	307.350	0.531	0	40	DCAB	
Cc1n[nH]c([C@@H]2CN(C(=O)[C@@H]3C[C@H]3c3cnn(C)c3)CCO2)n1	106917992	WZZLMOHHNZHHFL-XQQFMLRXSA-N	316.365	0.550	0	40	DCAB	
CN(C)S(=O)(=O)N(CC(=O)NC1CC1)c1ccccc1F	20494301	VOANPVDDTFABJI-UHFFFAOYSA-N	315.370	0.717	0	40	DCAB	
O=C(NCCCNC(=O)c1cncc(O)c1)c1cncc(O)c1	1890728	CKVFDYKGVXFENG-UHFFFAOYSA-N	316.317	0.438	0	40	DCAB	
CC(=O)Nc1ccc(CNC(=O)c2ccc(=O)n(C)n2)cc1	25554036	OGISTDUJUVUDMN-UHFFFAOYSA-N	300.318	0.669	0	40	DCAB	
CNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccccn1	13689700	NWINNXQQZXGNQV-UHFFFAOYSA-N	312.329	0.696	0	40	DCAB	
CCC(CC)[C@H](CNC(=O)C1=NNC(=O)CC1)N1CCOCC1	65609415	ZWZNSTXWSGBTGL-AWEZNQCLSA-N	324.425	0.506	0	40	DCAB	
O=C1OCC[C@H]1N1CCC[C@H](NS(=O)(=O)c2ccccc2)C1	69599530	OVBGOUGUAPKXHG-GXTWGEPZSA-N	324.402	0.745	0	40	DCAB	
Cc1nc(N2CCN(C(=O)CNC(=O)C3CC3)CC2)sc1C	89562520	DULYVPUJBMTJLS-UHFFFAOYSA-N	322.434	0.935	0	40	DCAB	
CCN1CCCN(C(=O)CNC(=O)c2ccsc2)CC1=O	527053422	JIERABFNOIGDHF-UHFFFAOYSA-N	309.391	0.559	0	40	DCAB	
O=S1(=O)CC[C@@H](NS(=O)(=O)/C=C\c2ccccc2)C1	33395866	HJZWFMSWPHKQTD-OJIASSBASA-N	301.389	0.764	0	40	DCAB	
CSCC[C@@H](N)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	16043291	ZMSKGTWYKHTIRQ-FRRDWIJNSA-N	321.446	0.874	0	40	DCAB	biogenic
CN(C)C[C@H]1CO[C@@]2(CCCN(C(=O)c3ccn(C)n3)C2)C1	96075481	NGTAPJXIUFBEOZ-BBRMVZONSA-N	306.410	0.993	0	40	DCAB	
CN(C)C(=O)CO[C@H]1COC2(CCN(c3ncccn3)CC2)C1	96047836	PXPZGAXWFUQCKX-CYBMUJFWSA-N	320.393	0.709	0	40	DCAB	
CC(C)NC(=O)[C@H](C)N1CCN(C[C@@H](O)C(F)(F)F)CC1	97378016	MRJUCSDXMMEIJX-WDEREUQCSA-N	311.348	0.440	0	40	DCAB	
CC(C)S(=O)(=O)N1CC[C@@H](c2[nH]ncc2S(C)(=O)=O)C1	257326984	WZJAJBFWTROFQS-SECBINFHSA-N	321.424	0.341	0	40	DCAB	
CNC(=O)[C@@H]1CN(C)CCN(S(=O)(=O)C2CCCCC2)C1	257329444	XKAKQYSTENQWQQ-GFCCVEGCSA-N	317.455	0.259	0	40	DCAB	
O=S(=O)(N1CCOCC1)N1CCNC[C@@H]1c1ccccc1	257200772	AEUXTMQIDPQQAC-CQSZACIVSA-N	311.407	0.210	0	40	DCAB	
Cc1n[nH]c(C)c1CCC(=O)N1CC[C@H]2OCC(=O)N(C)[C@H]2C1	257311794	ULADJZOCTXKAQW-UONOGXRCSA-N	320.393	0.417	0	40	DCAB	
CC(C)c1noc(CCC(=O)N2CC[C@@H]3OCC(=O)N[C@H]3C2)n1	257341942	ZMMWSGOWUWHIMB-QWRGUYRKSA-N	322.365	0.242	0	40	DCAB	
COC(=O)c1ccc(S(=O)(=O)N2Cc3cncnc3C2)cc1	96025518	NSEZQLZCHRSSJH-UHFFFAOYSA-N	319.342	0.968	0	40	DCAB	
O=S1(=O)C[C@@H](NCCNCc2ccccc2Cl)[C@@H](O)C1	575421782	RMBVIRZBMXFHFS-OLZOCXBDSA-N	318.826	0.177	0	40	DCAB	
CC(C)NC(=O)[C@@H]1COC2(CN(C(=O)[C@H]3C[C@@H]3C)C2)CN1C	575403643	IFUSJILWWFKOOV-AVGNSLFASA-N	309.410	0.079	0	40	DCAB	
COC(=O)[C@H]1CCS(=O)(=O)C12CN(C(=O)OC(C)(C)C)C2	95627032	SGURKCGAVXZZLF-SECBINFHSA-N	319.379	0.584	0	40	DCAB	in-vitro
Cn1ncnc1S(=O)(=O)Cc1noc(-c2ccccc2)n1	97141459	XKZLPEBFIAHVFP-UHFFFAOYSA-N	305.319	0.839	0	40	DCAB	
COC[C@@H](NC(=O)c1cc(C)cc(Br)c1)C(N)=O	195565656	AWPTUKHICHXDEQ-SNVBAGLBSA-N	315.167	0.988	0	40	DCAB	
CCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(OC)cc3)c2n1	12276685	QRMAKWATPOXDNQ-UHFFFAOYSA-N	313.317	0.779	0	40	DCAB	
CCOc1ccc(NC(=O)C[C@@H]2OCCN(CCN)C2=O)cc1	17055735	MUDCXTWHTLCQBJ-AWEZNQCLSA-N	321.377	0.600	0	40	DCAB	
Cn1nnc2c(N3CCN(C(=O)C(C)(C)C)CC3)ncnc21	13532375	JNKUHEAXCKWVRQ-UHFFFAOYSA-N	303.370	0.453	0	40	DCAB	
C[C@@](O)(CN1CCC[C@H](C(=O)N2CCOCC2)C1)C(F)(F)F	369201889	CZVCXBVJQVOHEA-WCQYABFASA-N	324.343	0.871	0	40	DCAB	
Cc1nnc(N2CCO[C@@H](C(=O)N3CCSCC3)C2)s1	1888834383	YJSFPQWBXVZXFQ-SNVBAGLBSA-N	314.436	0.627	0	40	DCAB	
O=C([C@@H]1CN(Cc2ccccc2F)CCO1)N1CCOCC1	1889119395	KSUJCKFEOYKZBQ-HNNXBMFYSA-N	308.353	0.885	0	40	DCAB	
CN1C[C@H]2CN(C(=O)COc3cccnc3)CC[C@@H]2OCC1=O	2037985245	CMUFXUNKJFQPQT-JSGCOSHPSA-N	319.361	0.166	0	40	DCAB	
COCCCN1CCO[C@H]2CN(C(=O)c3cc(C)nn3C)C[C@@H]21	2056224353	ZHUXGTHFCGQGOR-GJZGRUSLSA-N	322.409	0.290	0	40	DCAB	
COc1ccccc1NC(=O)Cn1cnc2c(nnn2C)c1=O	12443923	JQOQFNSRUXYSET-UHFFFAOYSA-N	314.305	0.172	0	40	DCAB	
O=C(CN1C(=O)CCC1=O)NC[C@@H](c1ccco1)n1cccn1	575612511	ASNXMSPAXHFCSL-NSHDSACASA-N	316.317	0.331	0	40	DCAB	
C[C@H]1CN(C(=O)[C@@H]2CC(=O)N(Cc3ccccn3)C2)CCO1	40512840	CFUBCUXJMPSMJJ-QWHCGFSZSA-N	303.362	0.677	0	40	DCAB	
C[C@@H](C(=O)N[C@H]1CCCCNC1=O)n1c(=O)oc2ccccc21	20781331	KNEUGBAVHYFVSC-QWRGUYRKSA-N	317.345	0.940	0	40	DCAB	
CC1(C)O[C@H]2[C@@H](O)[C@H]([C@H](O)COC(=O)c3ccccc3)O[C@@H]2O1	4530826	YZTNJMSUDMOQJM-HYFYGGESSA-N	324.329	0.442	0	40	DCAB	
O=C(NCc1ccco1)C(=O)NC[C@H]1COc2ccccc2O1	4552609	DBOUSMQROIIFLO-LBPRGKRZSA-N	316.313	0.852	0	40	DCAB	
CCOc1cc(/C=C(/C#N)C(=O)NC(N)=O)cc([N+](=O)[O-])c1O	6958948	IMLRKTDMCQUAKY-BAQGIRSFSA-N	320.261	0.801	0	40	DCAB	
O=C(O)c1ccc(F)c(S(=O)(=O)NC[C@H]2CCCO2)c1	8029999	YFKNGASVMCIOOI-SECBINFHSA-N	303.311	0.981	0	40	DCAB	
CCN1CCO[C@H](CNCc2cnc(N3CCOCC3)nc2)C1	69780272	UFONSVMKDIXIGX-OAHLLOKOSA-N	321.425	0.124	0	40	DCAB	
CCn1c(=O)c([C@]2(C)NNC(=S)N2)c(O)c2ccccc21	103462028	PVBQGWSKCIGEIH-AWEZNQCLSA-N	304.375	0.882	0	40	DCAB	
C[C@H](Oc1ccccc1)C(=O)NCC1(C(N)=O)CCOCC1	47931027	XOLKUXLRUJOQOO-LBPRGKRZSA-N	306.362	0.852	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCC(=O)O[C@@H]2CCOC2=O)cc1	3233073	FXHQSACKEFQWDT-LLVKDONJSA-N	313.331	0.132	0	40	DCAB	
CS(=O)(=O)NC1CC2(CCN(C(=O)c3cscn3)C2)C1	108530775	AVYLEHLYVFATPL-UHFFFAOYSA-N	315.420	0.687	0	40	DCAB	
O=C(NC[C@@H]1CCS(=O)(=O)C1)c1cc(-c2ccco2)[nH]n1	44227292	XZKVBIHDPHKSNE-VIFPVBQESA-N	309.347	0.834	0	40	DCAB	
Cc1ccc(N2C[C@@H](C(=O)N[C@@H]3CCCNC3=O)CC2=O)cc1	58280198	KTIUTCYNRIXJQZ-GXTWGEPZSA-N	315.373	0.743	0	40	DCAB	
CC(C)c1noc(CCC(=O)NC[C@@H]2CCS(=O)(=O)C2)n1	44918582	YVUHPALRZYQORE-JTQLQIEISA-N	315.395	0.677	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(=O)[C@H](C)n2cccn2)c2ccccc2O1	28488917	VKBQEXNAAWCKLA-FZMZJTMJSA-N	314.345	0.984	0	40	DCAB	
CN1C(=O)N[C@@](NC(=O)c2ccc(F)cc2)(C(F)(F)F)C1=O	2373895	QJBIZEKKJUWETQ-LLVKDONJSA-N	319.214	0.996	0	40	DCAB	
C[C@@H]1CN(C(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)CCO1	11497668	BRDGHHVSETXHOZ-LLVKDONJSA-N	324.402	0.870	0	40	DCAB	
O=C(NCCCn1cncn1)NC[C@@H]1Cc2ccccc2O1	48739515	ACFDAROSFQPOPZ-ZDUSSCGKSA-N	301.350	0.971	0	40	DCAB	
COc1cc(CNC(=O)c2cnns2)ccc1OCC(N)=O	65475933	XJNHWYZVDHUTPE-UHFFFAOYSA-N	322.346	0.341	0	40	DCAB	
[O-][N+]1=C2CCc3nonc3[C@@H]2[C@H]2CCC[C@]21N1CCOCC1	19320444	VUVWTFLFMZIMLX-WDBKCZKBSA-N	304.350	0.893	0	40	DCAB	
CCOC(=O)NC(=O)COC(=O)CNC(=O)C1CCCCC1	7563224	APOMOJYGYHCOPS-UHFFFAOYSA-N	314.338	0.499	0	40	DCAB	
O=C(COC(=O)c1ccc[nH]c1=O)NCc1ccccc1F	8210762	CMPKWSGLVMLIGE-UHFFFAOYSA-N	304.277	0.987	0	40	DCAB	
COC(=O)N1CCC[C@@H](NC(=O)NCc2nc(C3CC3)no2)C1	69568173	LZFLZMQKOOWFNR-SNVBAGLBSA-N	323.353	0.977	0	40	DCAB	
CN1N=C(C(=O)N2CCN(Cc3ccccc3)CC2)CCC1=O	17358021	XNANQEQQDTUIIC-UHFFFAOYSA-N	314.389	0.939	0	40	DCAB	
C[C@@H](NC(=O)NCCC(N)=O)c1ccc(-n2cncn2)cc1	71923484	RATOBJSZXMNGPG-SNVBAGLBSA-N	302.338	0.503	0	40	DCAB	
NS(=O)(=O)CCNC(=O)Nc1ccccc1OC(F)F	95351465	PJEXYFKMIMUGLZ-UHFFFAOYSA-N	309.294	0.698	0	40	DCAB	
CC[C@@H]1CN(CC(=O)Nc2ccncc2)CCN1C[C@@H](C)O	84736456	FCYLWKNIXXQWKE-UKRRQHHQSA-N	306.410	0.797	0	40	DCAB	
CCN1C(=O)N[C@](C)([C@H]2CCCN(Cc3nc(C)no3)C2)C1=O	95402600	RVSYQCZIHRHXAU-XHDPSFHLSA-N	321.381	0.920	0	40	DCAB	
Cn1c(=O)c2c(nc(OCCc3ccccc3)n2C)n(C)c1=O	37868688	XEJFGTMHCXBIOL-UHFFFAOYSA-N	314.345	0.592	0	40	DCAB	
CN1C(=O)/C(=C/c2cn(CC(N)=O)c3ccccc23)NC1=S	39556339	BAIRBTOVFHDXDX-WDZFZDKYSA-N	314.370	0.814	0	40	DCAB	
CC(C)Nc1ncc(CN[C@@H](Cc2c[nH]cn2)C(=O)O)cn1	218760700	MEFQWIAYBFJTPV-LBPRGKRZSA-N	304.354	0.806	0	40	DCAB	
O=C(NCCCn1cccn1)N1CCCN(C(=O)C2CC2)CC1	123371465	BGXCKMAXGCZRBP-UHFFFAOYSA-N	319.409	0.927	0	40	DCAB	
Cc1cc(C)nc([C@@H]2CCN(S(=O)(=O)c3cn[nH]c3)C2)n1	72386290	HBWXDLNQFWUERN-LLVKDONJSA-N	307.379	0.995	0	40	DCAB	
COc1cccc(CO[C@@H](C)C(=O)N(C)Cc2nnn[nH]2)c1	78914745	BJWLYOAWQRDRLW-JTQLQIEISA-N	305.338	0.772	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCC[C@H](Cc3cnccn3)C2)c1	72364545	DSRPUWGPEGOARL-GFCCVEGCSA-N	321.406	0.854	0	40	DCAB	
COc1ccc(C)cc1NC(=O)CN(C)S(=O)(=O)N(C)C	225962723	BDTDPCUIZUADAT-UHFFFAOYSA-N	315.395	0.680	0	40	DCAB	
CC(=O)N1CCN(Cc2ccncc2)C[C@]2(CC(=O)N(C)C2)C1	97952741	QGFBIYYJAAEXOO-QGZVFWFLSA-N	316.405	0.594	0	40	DCAB	
COC[C@@H]1CN(C(=O)c2cnc(C)cn2)Cc2ncnn2C1	96189190	OPUFKRKAPXHKNS-LLVKDONJSA-N	302.338	0.295	0	40	DCAB	
COCCNC(=O)[C@@H]1CC(=O)N(c2n[nH]c3cccc(F)c23)C1	95477604	HVOLFQHYKYYXIB-SECBINFHSA-N	320.324	0.818	0	40	DCAB	
COc1ccccc1N(CC(=O)NC(C)C)S(C)(=O)=O	242502015	BUMCPFPWNODPOM-UHFFFAOYSA-N	300.380	0.986	0	40	DCAB	
CN(C)Cc1nccnc1C1CCN(CC(=O)N(C)C)CC1	257289893	QAQDTNCVNLUHLP-UHFFFAOYSA-N	305.426	0.806	0	40	DCAB	
Cn1ccnc1CNC(=O)C1CCN(c2ncccn2)CC1	257212456	CDLQDMCIWCABTC-UHFFFAOYSA-N	300.366	0.743	0	40	DCAB	
CNC(=O)[C@@]1(c2cnccn2)CCCN1C(=O)c1ccccn1	257309988	UDFSATKXFAGNOB-INIZCTEOSA-N	311.345	0.749	0	40	DCAB	
COCC[C@H](CO)NC(=O)Nc1ncn(C2CCCCC2)n1	390835635	SXXSNGGLRHHWPL-LLVKDONJSA-N	311.386	1.302	0	40	DCAB	
COC[C@@H]1Cc2c(ncn2C)CN1C(=O)Cc1ccccn1	585094958	WSYGXQDYQOMAFW-ZDUSSCGKSA-N	300.362	0.958	0	40	DCAB	
Cn1cc(CN2CCC[C@@H]2c2[nH]ncc2S(C)(=O)=O)cn1	72366144	AVUQVFHYHHYYEW-LLVKDONJSA-N	309.395	0.884	0	40	DCAB	
C[C@@H](C[C@@H](C)C(=O)N1CCOCCOCCOCC1)C(=O)O	5004244	ROUJABBPLJRZBQ-OLZOCXBDSA-N	317.382	0.625	0	40	DCAB	
COc1ccc2c(C)c(CC(=O)NC[C@H](O)CO)c(=O)oc2c1	12895294	JWVFENMGYRGEDK-JTQLQIEISA-N	321.329	0.122	0	40	DCAB	biogenic
C[C@@H]1CN(S(=O)(=O)c2ccc(O)c(C(=O)O)c2)C[C@@H](C)O1	13196593	XYIFMABRTZDEHM-RKDXNWHRSA-N	315.347	0.888	0	40	DCAB	
Cc1nn(C)cc1CN(C)S(=O)(=O)c1c(C)nn(C)c1C	14249946	WHLPDULTGPFOKE-UHFFFAOYSA-N	311.411	0.900	0	40	DCAB	
C[C@@H]1NC(C(=O)N2CCOCC2)=NN(c2ccccc2)C1=O	32644955	YTUGSXGDUFERIA-NSHDSACASA-N	302.334	0.184	0	40	DCAB	
COCCNC(=O)[C@@H]1CCc2c(C(=O)N3CCCC3)ncn2C1	2055718018	VYQGCTNSKVGXNT-GFCCVEGCSA-N	320.393	0.444	0	40	DCAB	
CCNC(=O)CN1CCN(Cc2cn3ccsc3n2)CC1	69415409	JYTXBNSXNVDWRF-UHFFFAOYSA-N	307.423	0.650	0	40	DCAB	
CC(=O)N1CCN([C@@H]2CN([C@@H](C)c3nc(C)no3)C[C@@H]2C)CC1	76055558	ZZLMRJKDPZXNCX-SLEUVZQESA-N	321.425	0.923	0	40	DCAB	
Cc1nn(C)c(C)c1CC(=O)NCCN1C[C@@H](C)O[C@H](C)C1	42032487	ZGEXODRXBMNSMY-VXGBXAGGSA-N	308.426	0.805	0	40	DCAB	
COC(=O)/C=C(/Nc1ccc(N(C)C)cc1)C(=O)NCCO	12322560	OWLIPQRLGABMQS-JLHYYAGUSA-N	307.350	0.330	0	40	DCAB	
C[C@H](OCC(F)(F)F)C(=O)N(C)[C@H]1CCS(=O)(=O)C1	42882189	PVIKUVKEMCUBPK-YUMQZZPRSA-N	303.302	0.599	0	40	DCAB	
C[C@@H]1CCCC[C@H]1NC(=O)C(=O)NCCCN1CCOCC1	170369949	ZQRQCQUEUBTEIZ-ZIAGYGMSSA-N	311.426	0.520	0	40	DCAB	
CCCNC(=O)CN1CCN(c2ncnc3c2cnn3C)CC1	12486343	AODLAHWWORKJLG-UHFFFAOYSA-N	317.397	0.012	0	40	DCAB	
CN(C)c1ccc(NC(=O)C[C@H](C(=O)O)N2CCNCC2)cc1	22460229	WFKLJXMRABIDBL-CQSZACIVSA-N	320.393	0.440	0	40	DCAB	
CN(Cc1cnn(C)c1)C(=O)CN1C(=O)N[C@](C)(C2CC2)C1=O	25046695	ARSWBSDEXWUUCP-OAHLLOKOSA-N	319.365	0.099	0	40	DCAB	
CC(=O)N1CCN([C@H]2CN(Cc3cnc(C)cn3)C[C@H]2C)CC1	107058347	SBGNEVQJFNBQJB-DYVFJYSZSA-N	317.437	0.769	0	40	DCAB	
COc1cccc(C(=O)O[C@H](C)C(=O)N2CCNC2=O)c1O	58157033	SRIDTNOZTVHEEM-MRVPVSSYSA-N	308.290	0.498	0	40	DCAB	
COc1ccc(OC)c(NS(=O)(=O)N2CCOCC2)c1	28580445	WFOIRMDDEZYNEI-UHFFFAOYSA-N	302.352	0.693	0	40	DCAB	
CC(=O)Nc1cccc(C(=O)OCC(=O)N2CCOCC2)c1	3461761	OGTZVIAQXFPSEU-UHFFFAOYSA-N	306.318	0.661	0	40	DCAB	
CCN(CCC(=O)NC(=O)NC)C[C@H]1COc2ccccc2O1	12972105	MLWCLDBFASYRMW-LBPRGKRZSA-N	321.377	0.994	0	40	DCAB	
CCOc1cccc(-c2c(C(=O)O)nnn2-c2nonc2N)c1	5451985	ZDDSZTLHVZFCDU-UHFFFAOYSA-N	316.277	0.996	0	40	DCAB	
CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)NCCOC)cc1	408613141	ZYSKSMVDPGMYNM-SNVBAGLBSA-N	316.379	0.125	0	40	DCAB	
CSCc1nnc(S[C@H](C)C(=O)N2CCNC2=O)o1	9457160	FEUJIWALYPIAFI-ZCFIWIBFSA-N	302.381	0.965	0	40	DCAB	
Cc1cc(NC(=O)[C@H](C)N2CCc3nn(C)c(=O)cc3C2)on1	72302324	ZHRQLSSDFFPMPF-JTQLQIEISA-N	317.349	0.462	0	40	DCAB	
CN(C)[C@H]1CCN(c2nccnc2N2CC[C@H](N(C)C)C2)C1	97379583	OMEGFJUMSQYKLB-KBPBESRZSA-N	304.442	0.757	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)N[C@@H]2CCCC[C@@H]2CN)C[C@@H](C)O1	89107887	WGONFVDGUQRUIU-YVECIDJPSA-N	305.444	0.448	0	40	DCAB	
COCCNC(=O)CNC(=O)N1CCN(c2ccccc2)CC1	72402005	DYKVGVPUPBZDEU-UHFFFAOYSA-N	320.393	0.281	0	40	DCAB	
Cc1cc(NC(=O)C(=O)NC[C@]2(O)CCCc3occc32)no1	1565523360	MAARQYBEOIFSGT-OAHLLOKOSA-N	319.317	0.855	0	40	DCAB	
Cc1nn(C)c(C)c1S(=O)(=O)N[C@@]1(C)CC(C)(C)OC1=O	521394486	VSHQCTGRZHCXHL-ZDUSSCGKSA-N	315.395	0.799	0	40	DCAB	
CCS(=O)(=O)[C@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(CN)C(=O)O	218083947	GOWUMOXBLFACIF-MBNYWOFBSA-N	313.375	0.625	0	40	DCAB	
Cn1cccc(NC(=O)[C@@H]2CCCN(C(=O)C3CC3)C2)c1=O	74019946	NRHOMDZNXRHDGO-GFCCVEGCSA-N	303.362	0.972	0	40	DCAB	
CCC(=O)Nc1cc(=O)[nH]c(S[C@@H]2CCS(=O)(=O)C2)n1	217347214	YBEZUHZADRXTLF-SSDOTTSWSA-N	317.392	0.398	0	40	DCAB	
Cc1cc(-c2noc(CNC(=O)c3ccc(=O)n(C)n3)n2)no1	225811687	QSBXJWIGKQTIAV-UHFFFAOYSA-N	316.277	0.057	0	40	DCAB	
NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1cnn(-c2ccccc2F)c1	529781880	WFHYWZADDPNAOX-MFKMUULPSA-N	318.308	0.072	0	40	DCAB	
CCc1nnc(NC(=O)N[C@]2(C)CCS(=O)(=O)C2)s1	136720967	NFYJNWYANKMYSV-SNVBAGLBSA-N	304.397	0.799	0	40	DCAB	
c1cn2c(n1)CN([C@@H]1CCOC1)C[C@H](CN1CCOCC1)C2	96067012	FZJKNIXBGPNDNO-HUUCEWRRSA-N	306.410	0.436	0	40	DCAB	
CC(=O)N[C@@H]1CCCN(C(=O)Cn2cc(-n3cccc3)cn2)C1	96475809	QSNPIWKZODBITP-CQSZACIVSA-N	315.377	0.801	0	40	DCAB	
Cc1cnc(N2CCn3cc(CNS(C)(=O)=O)nc3C2)nc1	96197407	HMPPSIKKDHMAKD-UHFFFAOYSA-N	322.394	0.051	0	40	DCAB	
CCS(=O)(=O)N1CC[C@H]2O[C@@H](c3nc(C)no3)C[C@H]2C1	96066486	WYEIGKJOBRETFX-HBNTYKKESA-N	301.368	0.880	0	40	DCAB	
CO[C@@H]1CCN(C(=O)c2ccnnc2)[C@H]1Cc1cnn(C)c1	96200199	SZDFXMQFISWICD-UONOGXRCSA-N	301.350	0.682	0	40	DCAB	
CNC(=O)[C@H]1COC2(CN(Cc3ccccc3OC)C2)CN1C	248083239	QOSQMDGICJVOTR-CQSZACIVSA-N	319.405	0.326	0	40	DCAB	
CC(=O)N[C@@H]1CO[C@@H]2CCN(Cc3ncc[nH]3)C[C@@H]2C[C@@]1(C)O	257224078	FAFFPUKRAVZXHM-DSJMHWKBSA-N	322.409	0.276	0	40	DCAB	
COc1ccccc1C(=O)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257212566	CDZBRHJMAPMEGF-ZIAGYGMSSA-N	306.362	0.213	0	40	DCAB	
CNC(=O)[C@@]1(C)CN(C(=O)c2ccc3c(c2)OCCO3)CCO1	257217812	DASXXISTYAQWHX-MRXNPFEDSA-N	320.345	0.435	0	40	DCAB	
O=C1CC[C@@H](C(=O)N[C@H]2CC[C@H](Oc3ncc(F)cn3)CC2)N1	252538084	MQCUZGOCFMVDKG-SRVKXCTJSA-N	322.340	0.701	0	40	DCAB	
Cc1cc(CC[C@H]2CN(C(=O)CCC(=O)O)CCO2)ncn1	257271926	NAJPCZWPJHIAGV-ZDUSSCGKSA-N	307.350	0.810	0	40	DCAB	
Cc1nc(O)cc([C@H]2CN(C(=O)C3(N)CCCC3)CCO2)n1	257300171	RTERWCYOZPQSER-GFCCVEGCSA-N	306.366	0.662	0	40	DCAB	
CC(=O)N1CCC(Cc2cnc(CN(C)CCO)cn2)CC1	257287406	PPVHTYKFLXCWGI-UHFFFAOYSA-N	306.410	0.702	0	40	DCAB	
O=C(Cn1cc(Cl)cn1)N1CC[C@H](O)[C@@H](n2ccnc2)CC1	257305667	SQZBEMBTMLBFOE-STQMWFEESA-N	323.784	0.958	0	40	DCAB	
O=C1CNC(=S)N1Cc1ccccc1CN1CCOCC1	14114606	VDVRKOHKKKHFTO-UHFFFAOYSA-N	305.403	0.736	0	40	DCAB	
COC(=O)[C@H]1C[C@H](C2CCN(S(C)(=O)=O)CC2)N(C)C1	19587781	BKFSDAWHFIXDMJ-NWDGAFQWSA-N	304.412	0.151	0	40	DCAB	
CN1CCN([C@@H](CC(=O)Nc2ccc(O)cc2)C(=O)O)CC1	19938652	SHOTVTPPFQXKMD-ZDUSSCGKSA-N	307.350	0.421	0	40	DCAB	
CCn1nnc2cc(C(=O)NCCN3CCOCC3)ccc21	22356605	VXQQUBKOMNFSQZ-UHFFFAOYSA-N	303.366	0.513	0	40	DCAB	
O=C(c1cccc(-n2cnnn2)c1)N1CC(Oc2cccnc2)C1	238847871	ITGRGIWCQLQEAE-UHFFFAOYSA-N	322.328	0.961	0	40	DCAB	
COCCNC(=O)[C@@]12C[C@H]1CCN2C(=O)c1ccnc(F)c1	2056224893	DMKZEBZMFJKFNL-IAQYHMDHSA-N	307.325	0.588	0	40	DCAB	
CN(C)C[C@@H]1CO[C@]2(COCCN(C(=O)C3(F)CC3)C2)C1	1565549451	XEKAVLNLLLSJAN-TZMCWYRMSA-N	300.374	0.684	0	40	DCAB	
Cn1ncc2c(NCc3cn(-c4ccncc4)nn3)ncnc21	1775972838	YGFPSCRADGYBHY-UHFFFAOYSA-N	307.321	0.951	0	40	DCAB	
NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1F	40460262	CMVALXOTQGXOFA-JTQLQIEISA-N	304.318	0.993	0	40	DCAB	
NS(=O)(=O)c1ccc(NC(=O)c2cc3ncccn3n2)cc1	2787824	QKZGMYABIVLSMF-UHFFFAOYSA-N	317.330	0.629	0	40	DCAB	
CS(=O)(=O)c1nnc(NC(=O)[C@H]2COc3ccccc3C2)[nH]1	69535813	GPRATYNSRLWGRY-SECBINFHSA-N	322.346	0.398	0	40	DCAB	
Cc1nn(CN2CCC[C@@H](NS(C)(=O)=O)C2)c(=S)n1C	32916168	BPXVPBRLKBXMCJ-SNVBAGLBSA-N	319.456	0.231	0	40	DCAB	
CCNC(=O)[C@H](C)NC(=O)Cn1nc(C)c2ccccc2c1=O	33002660	QVHRESBFFYICBQ-NSHDSACASA-N	316.361	0.346	0	40	DCAB	
O=c1[nH]c(=O)n([C@@H]2CCCCO2)cc1I	4974694	CHFRLFJZAMVREV-ZETCQYMHSA-N	322.102	0.840	0	40	DCAB	
COc1ccc(CN(C)C(=O)[C@H](C)N(C)CC(N)=O)cc1F	52831587	GDYXENFXWGUNRF-JTQLQIEISA-N	311.357	0.598	0	40	DCAB	
Cc1noc(C)c1CN1CCN(C(=O)[C@H]2COCCO2)CC1	47091861	YFKCQKOJXAHCBC-CQSZACIVSA-N	309.366	0.351	0	40	DCAB	
O=C(CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)NCCCn1cccn1	103098530	HKMNNAPCGRZHRW-STQMWFEESA-N	318.377	0.565	0	40	DCAB	
Cc1nccn1-c1cc(CNC(=O)c2nccnc2N)ccn1	53397454	NKJUMHGKFAQTEX-UHFFFAOYSA-N	309.333	0.878	0	40	DCAB	
CC(=O)NCCNC(=O)c1sc(-c2ncccn2)nc1C	54959247	SKQJXTYITNKTNT-UHFFFAOYSA-N	305.363	0.774	0	40	DCAB	
CCN1CCC(NC(=O)CSc2nnnn2C2CC2)CC1	24980508	QBJXBRBYCBYNII-UHFFFAOYSA-N	310.427	0.701	0	40	DCAB	
CC1CCN(C(=O)c2cc(OCC(=O)N(C)C)n(C)n2)CC1	57312700	CPPZOVHOJHHMLD-UHFFFAOYSA-N	308.382	0.759	0	40	DCAB	
COc1ccccc1N1CCN(CCN2C(=O)CCC2=O)CC1	26808003	PZYYRVSHSSHKGQ-UHFFFAOYSA-N	317.389	0.966	0	40	DCAB	
CCOC(=O)CN(CC(N)=O)S(=O)(=O)c1ccc(C)cc1	57996968	BOBGRAHRTBYFHE-UHFFFAOYSA-N	314.363	0.034	0	40	DCAB	
Cc1ccccc1Cc1nnc(CN2CCOC[C@@H]2C(N)=O)o1	92229390	NURPPROECDQBGN-CYBMUJFWSA-N	316.361	0.655	0	40	DCAB	
CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1	12763742	JOWJEOIAVLFGML-UHFFFAOYSA-N	304.318	0.818	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=O)NCc2cccc(F)c2)CC1	44967902	PIKLCZNKYUOHPL-UHFFFAOYSA-N	315.370	0.613	0	40	DCAB	
COc1ccc(S(=O)(=O)NC[C@@H]2CCOC2)cc1C(N)=O	48354149	MJWOCERGTZRCIY-VIFPVBQESA-N	314.363	0.109	0	40	DCAB	
C[C@H](O)CN1CCN(C(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)CC1	69899349	AWKBUITWWKKJDP-UONOGXRCSA-N	323.437	0.303	0	40	DCAB	
CC(C)C[C@@H](C(=O)OCC(N)=O)N1C(=O)c2ccccc2C1=O	6358035	PZXMSPNDSKDSDQ-LBPRGKRZSA-N	318.329	0.726	0	40	DCAB	
COC[C@@H](O)CN(C)C(=O)NCc1ccnc(N2CCCC2)c1	65440632	IIWNIADVUXQMPL-AWEZNQCLSA-N	322.409	0.831	0	40	DCAB	
Cc1[nH]ncc1CCCNC(=O)N[C@H]1CCS(=O)(=O)C1	65437020	YHNAOMWZOIUVDQ-NSHDSACASA-N	300.384	0.137	0	40	DCAB	
CN1C(=O)C(=O)N(CC(=O)N[C@@H]2CCOc3ccccc32)C1=O	14076406	VCBOAEZNKDUQCO-SNVBAGLBSA-N	317.301	0.047	0	40	DCAB	
COc1c(CNCCS(=O)(=O)NC(C)(C)C)c(C)nn1C	65514475	XVDARDNMPGPYSA-UHFFFAOYSA-N	318.443	0.545	0	40	DCAB	
Cc1nn(C)cc1S(=O)(=O)N1CCN(c2ncccn2)CC1	6527380	TWHGOJKKQQLKQZ-UHFFFAOYSA-N	322.394	0.029	0	40	DCAB	
NC(=O)CSc1nnc(-c2cc(-c3ccccc3)n[nH]2)n1N	9015431	SLONICYKXMNHQL-UHFFFAOYSA-N	315.362	0.626	0	40	DCAB	
CCOC(=O)CSCC(=O)NC(=O)NCc1ccco1	7506430	LEWNDYFFQYDGQL-UHFFFAOYSA-N	300.336	0.902	0	40	DCAB	
C[C@H](O)CN1CCN(C[C@H](O)CN(C)Cc2ccccc2)CC1	71877160	ZPDHBEFMPABERU-FUHWJXTLSA-N	321.465	0.478	0	40	DCAB	
CC(=O)N1CCN(CCNC(=O)NCc2cccs2)CC1	89954514	OLORZTUVTBZEHL-UHFFFAOYSA-N	310.423	0.711	0	40	DCAB	
COc1cc(N2CCN(c3ncnc4n[nH]cc34)CC2)ncn1	359249723	DUIFRFUKPOIQQR-UHFFFAOYSA-N	312.337	0.478	0	40	DCAB	
NS(=O)(=O)NC[C@@H]1CCCN(Cc2ccnc(Cl)c2)C1	78656585	HUOILLCLKWMBKD-NSHDSACASA-N	318.830	0.740	0	40	DCAB	
CCONC(=O)CN1C(=O)N[C@@](C)(c2ccc(C)cc2)C1=O	36700681	OMJCIVDUBMXYJU-HNNXBMFYSA-N	305.334	0.830	0	40	DCAB	
COC(=O)[C@H](C)NC(=O)C[C@@H]1NC(=O)c2ccccc2N=C1O	36601591	KWWCBFUMEADSTI-KWQFWETISA-N	319.317	0.454	0	40	DCAB	
O=C(CN1CCC(O)CC1)NCCc1ccc2c(c1)OCCO2	44889290	ZXBWITYNSMDCCR-UHFFFAOYSA-N	320.389	0.573	0	40	DCAB	
COCC(=O)N1CCn2c(COc3ccccn3)nnc2C1	96084430	MZDGGKQELXRZBH-UHFFFAOYSA-N	303.322	0.241	0	40	DCAB	
Cn1cc(S(=O)(=O)N2CCC[C@H](Cn3cncn3)C2)cn1	96496848	VAEOHTLABJCECY-LLVKDONJSA-N	310.383	0.113	0	40	DCAB	
CNc1nccnc1[C@@H]1CN(C2CCN(C(C)=O)CC2)CCO1	257305380	SPTBXUKOCUXKLT-AWEZNQCLSA-N	319.409	0.903	0	40	DCAB	
Cn1ccnc1CNC(=O)[C@H]1CN(c2ccccc2)CCO1	257233709	GQIWJMSLOJQBIM-CQSZACIVSA-N	300.362	0.942	0	40	DCAB	
O=C(Cn1ccnc1)N1CCO[C@@H](CCc2ccncn2)C1	257295444	QYHOXBKPUXKYQH-AWEZNQCLSA-N	301.350	0.533	0	40	DCAB	
Cc1ccc(=O)n(CC(=O)N2CCC[C@@H](c3[nH]ncc3C)C2)n1	257250092	JKZYHBXOBSUNNH-CYBMUJFWSA-N	315.377	0.989	0	40	DCAB	
O=C(c1cnco1)N1CCO[C@H](CCc2cc(O)ncn2)C1	257303636	SIAFCSBZRODBNK-LLVKDONJSA-N	304.306	0.644	0	40	DCAB	
C[C@]1(C(N)=O)CN(C(=O)c2cccc3c2OCCO3)CCO1	257296405	RCRGZUDCKIDQDS-OAHLLOKOSA-N	306.318	0.174	0	40	DCAB	
NC(=O)c1cc(F)c(F)cc1NS(=O)(=O)C[C@@H]1CCCO1	451080440	CQONBWATSGRPJN-ZETCQYMHSA-N	320.317	0.984	0	40	DCAB	
Cc1cccc(OC[C@]2(O)COCCN(S(C)(=O)=O)C2)c1	585276947	SVLMAXXTQYAZQW-CQSZACIVSA-N	315.391	0.397	0	40	DCAB	
CN(C)C[C@@H]1CCn2nccc2CN1C(=O)c1cnccn1	585097897	SPJAXXWLEYZTGB-LBPRGKRZSA-N	300.366	0.649	0	40	DCAB	
COCCNC(=O)c1cn2c(n1)[C@H](C)N(C(=O)[C@@H]1C[C@H]1C)CC2	585096178	AQUMPRSLRHWMIM-GRYCIOLGSA-N	320.393	0.819	0	40	DCAB	
CC(C)(C)c1ccc(C(=O)NCC(=O)N2CC(O)(CO)C2)cc1	564830140	BSQLSEVKKVUNFS-UHFFFAOYSA-N	320.389	0.280	0	40	DCAB	
Cc1nsc(N2CC[C@H](N(C)S(=O)(=O)C3CC3)C2)n1	1888844554	HELYDLVUDNGUIW-VIFPVBQESA-N	302.425	0.849	0	40	DCAB	
CN1CCCC[C@@]2(CN(C(=O)Cc3ccncc3)CCO2)C1=O	2037984791	NWVHUMKHHGOQBI-QGZVFWFLSA-N	317.389	0.864	0	40	DCAB	
CN(C)CCN1C[C@H]2CN(C(=O)C3CC(F)(F)C3)C[C@H]2C1=O	1565545185	WZSSYEPOIJBCJY-NWDGAFQWSA-N	315.364	0.510	0	40	DCAB	
O=C(N[C@H]1CCc2onc(CN3CCOCC3)c2C1)C1CC1	2055732749	YOSUHUSWKHRCLK-LBPRGKRZSA-N	305.378	0.890	0	40	DCAB	
COc1ccc(CNC(=O)N2C[C@H]3C[C@H]2C(=O)O3)cc1OC	101453401	CYERBOKMLQVCGV-MNOVXSKESA-N	306.318	0.913	0	40	DCAB	
C[C@H]1CCC[C@H](Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)C1	13284795	IIVPOHXPTVEOOE-UWVGGRQHSA-N	306.366	0.928	0	40	DCAB	
O=C(NCCO)[C@H]1[C@H]2C=C[C@]3(CN(c4ccccc4)C(=O)[C@H]13)O2	15905524	YJHMFMCJDXYIOD-XJIUQZFPSA-N	314.341	0.082	0	40	DCAB	
COC(=O)CNC(=O)c1ccc(NC(=O)Cn2cccn2)cc1	32493415	OHSVWNRUJHNFIN-UHFFFAOYSA-N	316.317	0.425	0	40	DCAB	
Nc1ncnc2c1ncn2[C@H]1C[C@@H]2O[P@@](=O)(O)OC[C@H]2O1	4095506	MKMZAENVDZADSW-RRKCRQDMSA-N	313.210	0.212	0	40	DCAB	in-vitro,metabolite
CCCCN(CC(N)=O)Cc1ccc(S(=O)(=O)N(C)C)o1	52704112	DARICXBFZWGFQE-UHFFFAOYSA-N	317.411	0.617	0	40	DCAB	
CN1C[C@@H](C(=O)NCc2ccc(S(C)(=O)=O)cc2)CC1=O	43083056	ZWJBORHOTJBIBE-NSHDSACASA-N	310.375	0.185	0	40	DCAB	
NC(=O)C1(CNC(=O)NCCc2cccs2)CCOCC1	43309756	YSFWFWPURFHSCK-UHFFFAOYSA-N	311.407	0.872	0	40	DCAB	
O=C(NC[C@@H]1COCCO1)[C@H]1CC(c2cccc(F)c2)=NO1	55846878	BLYUKWUYCWZASA-TZMCWYRMSA-N	308.309	0.850	0	40	DCAB	
COc1cccc(N2C[C@@H](C(=O)N3CCNC(=O)C3)CC2=O)c1	44337950	HDMLCZSYATWIHO-NSHDSACASA-N	317.345	0.007	0	40	DCAB	
C[C@@H](C(=O)NCc1ccc(N2CCOCC2)nc1)n1cncn1	27585458	BPLUSLPEJASNAS-LBPRGKRZSA-N	316.365	0.387	0	40	DCAB	
C[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O	2127205	QGWSYLMGCZTPBR-VIFPVBQESA-N	319.317	0.059	0	40	DCAB	biogenic
C[C@@H](C(=O)NCc1ccc(Cn2ccnc2)cc1)S(C)(=O)=O	44955429	WUCDGBJYCDGBIY-LBPRGKRZSA-N	321.402	0.981	0	40	DCAB	
Cc1noc(CCCC(=O)NC[C@@H]2CCS(=O)(=O)C2)n1	44939667	NKEHJXPTITZFOD-JTQLQIEISA-N	301.368	0.252	0	40	DCAB	
COc1ccc2c(c1)CCN2C(=O)CN1CCCS1(=O)=O	58717061	JZTFPPOCFOLJKZ-UHFFFAOYSA-N	310.375	0.620	0	40	DCAB	
Cn1cnc(S(=O)(=O)N[C@@H]2CCCCNC2=O)c1Cl	37989549	KVMDRMFAMCZVME-SSDOTTSWSA-N	306.775	0.021	0	40	DCAB	
Cc1nc2n(n1)[C@H](CC(=O)Nc1ccc3c(c1)OCO3)C(=O)N2	13728542	OAPPXYORBJRRHQ-SECBINFHSA-N	315.289	0.837	0	40	DCAB	
CCOC(=O)c1cnn(-c2ccc(S(=O)(=O)O)cc2)c1N	6939930	LAHPQPMEBOVNAV-UHFFFAOYSA-N	311.319	0.878	0	40	DCAB	
CCOC(=O)[C@H](CSC(=O)C[C@H](C)O[N+](=O)[O-])NC(C)=O	68605729	PJLCWIRSKUNYSX-CBAPKCEASA-N	322.339	0.301	0	40	DCAB	
CN(C(N)=O)c1ccc(OCc2cc(=O)n(C)c(=O)n2C)cc1	96403847	LOMJSGYPJOYSJR-UHFFFAOYSA-N	318.333	0.178	0	40	DCAB	
CC(=O)N(C)CC(=O)Nc1ccc2c(c1)N(C)CCN(C)C2	97046238	HDXUCUFQTSYTTC-UHFFFAOYSA-N	304.394	0.985	0	40	DCAB	
CC(C)N1C(=O)N[C@]2(CCN(CCOCC(F)(F)F)C2)C1=O	84597350	QFJQUROVBKUKDE-LBPRGKRZSA-N	323.315	0.970	0	40	DCAB	
Cn1nccc1CNS(=O)(=O)c1cc(Cl)cnc1N	95433731	YBGQKVMUOFQEPJ-UHFFFAOYSA-N	301.759	0.529	0	40	DCAB	
COC[C@H](O)CN(C)C(=O)NCCc1cn2ccccc2n1	89340102	PPGVUXAEGDDSES-CYBMUJFWSA-N	306.366	0.526	0	40	DCAB	
O=C(CSc1ccc(-n2cccn2)nn1)N1CCOCC1	70635190	CXEAERKJZGBZDI-UHFFFAOYSA-N	305.363	0.613	0	40	DCAB	
C[C@@]1(C(N)=O)CN(S(=O)(=O)c2ccc(F)cc2)CCO1	72379501	QWYBQOTXDAINJX-LBPRGKRZSA-N	302.327	0.091	0	40	DCAB	
CC[C@H](C)NS(=O)(=O)c1ccc(NCCO)c(C(=O)O)c1	217558729	ZLNCFOVKUOOIJL-VIFPVBQESA-N	316.379	0.866	0	40	DCAB	
CCCS(=O)(=O)NCc1nccc(N2CCOCC2)n1	224174625	VHVFKYIZZNOQCN-UHFFFAOYSA-N	300.384	0.143	0	40	DCAB	
Cc1nc(NC[C@@H]2CCCO2)cc(C(=O)N2CCOCC2)n1	96182817	FGGAZEKAIHUTLV-LBPRGKRZSA-N	306.366	0.848	0	40	DCAB	
Cn1cc(CN2CC[C@@]3(CCN(c4cnn(C)c4)C3=O)C2)cn1	96050516	DPQOWGJPRKOLKW-MRXNPFEDSA-N	314.393	0.783	0	40	DCAB	
CCS(=O)(=O)N1C[C@@H]2CN(Cc3ccoc3)CCO[C@@H]2C1	96208617	WFVPBVACTAOMGK-UONOGXRCSA-N	314.407	0.762	0	40	DCAB	
O=C(O)CN1CCOC[C@@]2(C[C@@H](CNc3cccnc3)CO2)C1	96240663	MFMHLEYFUNMMCG-XJKSGUPXSA-N	321.377	0.686	0	40	DCAB	
Cc1ocnc1C(=O)N1CCO[C@H](CCc2cc(O)ncn2)C1	257274120	NJQMXHDJJBKXIU-GFCCVEGCSA-N	318.333	0.952	0	40	DCAB	
CN1C(=O)CO[C@H]2CN(C(=O)Cc3ccc4c(c3)CCC4)C[C@@H]21	257329629	XKTUOZLDPRSUSG-HOTGVXAUSA-N	314.385	0.786	0	40	DCAB	
Cc1cnn(CC(=O)N(C)[C@@H]2CC[C@@H](n3ccnc3)[C@@H]2O)c1	257322997	WIISSRGTHGXXAN-UMVBOHGHSA-N	303.366	0.611	0	40	DCAB	
O=C1CO[C@H]2CN(C(=O)C3(c4ccccc4F)CC3)C[C@@H]2N1	257265329	LYFUHROSDBTFNJ-STQMWFEESA-N	304.321	0.583	0	40	DCAB	
Cn1nccc1C(=O)N1C[C@@H]2CN(CC3CCOCC3)C[C@@H]21	585108258	IJJDDSZMEVKYDA-ZFWWWQNUSA-N	304.394	0.603	0	40	DCAB	
CN1N=C(C(=O)N2CCN(c3ccncc3)CC2)CCC1=O	53176099	UFJREKMCKBMVAF-UHFFFAOYSA-N	301.350	0.338	0	40	DCAB	
CC(=O)N1CCN(C(=O)NCc2cccnc2N(C)C)CC1	69351028	SBKSVWPHRTTZOF-UHFFFAOYSA-N	305.382	0.521	0	40	DCAB	
O[C@H]1[C@H](NCc2ccccc2F)[C@H]2CO[C@H](O2)[C@@H]1n1cncn1	952844670	GREHQNJLVXNWBD-ARILJUKYSA-N	320.324	0.233	0	40	DCAB	biogenic,in-vitro
Cc1nc2n(c(=O)c1C)[C@@H](CC(=O)N1CCN(C)CC1)CS2	14034779	HSNXUNVHFFHYHX-LBPRGKRZSA-N	322.434	0.671	0	40	DCAB	
O=S(=O)(N1CCOCC1)N1CCC(c2ccncc2)CC1	15080592	ZXRGEYJCEHYBBZ-UHFFFAOYSA-N	311.407	0.838	0	40	DCAB	
O=C(NC1CC1)[C@@H]1CN(C(=O)c2cc[nH]n2)C[C@H]2OCC[C@H]21	1565549792	CXEHQDNHTXMIHE-DMDPSCGWSA-N	304.350	0.165	0	40	DCAB	
Cc1cc(NC(=O)C(=O)NC[C@@H](c2cccn2C)N(C)C)no1	11898889	IWPXQJKIAYLNAW-LBPRGKRZSA-N	319.365	0.679	0	40	DCAB	
COCCC(=O)N1CCC(C(=O)N(C)C)(n2cccn2)CC1	2055772730	VAAFEDSSUWLTSX-UHFFFAOYSA-N	308.382	0.326	0	40	DCAB	
O=C(c1ncn2c1CC[C@H](C(=O)N1CCCC1)C2)N1CC(F)C1	2055713794	LUMYQSBNEMGBGS-NSHDSACASA-N	320.368	0.862	0	40	DCAB	
Cc1ccc(=O)n(CCNC(=O)c2ccc3nsnc3c2)n1	49422389	NYHXDBFRKZOTIQ-UHFFFAOYSA-N	315.358	0.986	0	40	DCAB	
CCOc1cc(NC(=O)Cn2nc(C3CC3)ccc2=O)ncn1	575621090	VDEUOGHBBLRFQU-UHFFFAOYSA-N	315.333	0.948	0	40	DCAB	
CCCn1c(N)c(C(=O)CN2CCC[C@H](CC)C2)c(=O)[nH]c1=O	30142849	KRZBKCXAMDTACM-NSHDSACASA-N	322.409	0.834	0	40	DCAB	
COc1ccc(OC)c([C@@H]2NC(=S)NC(C)=C2C(N)=O)c1	381066	MUNLIKFGKZDGAT-LBPRGKRZSA-N	307.375	0.982	0	40	DCAB	
O=C(C[C@H](NC[C@H]1CCCO1)C(=O)O)Nc1cccc(O)c1	352273	WBCNTXYDQOVPSX-OLZOCXBDSA-N	308.334	0.943	0	40	DCAB	
C[C@@H]1O[C@@H](Nc2ccc(Br)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	369104	BOGJQGFKEAPGGK-KHIDNNIESA-N	318.167	0.689	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(N)=O)c1	2620853	WEKYKAXFQWTCJK-UHFFFAOYSA-N	320.754	0.232	0	40	DCAB	
CN(C)CCn1cc(NC(=O)C(=O)NCc2ccccc2)cn1	79111295	LICVLVKMWIZCSC-UHFFFAOYSA-N	315.377	0.700	0	40	DCAB	
CCc1nsc(N2CCN(CCOCCOC)CC2)n1	79469536	LWSPQSQBSAGOGR-UHFFFAOYSA-N	300.428	0.886	0	40	DCAB	
CCC(=O)N1CCc2cc(S(=O)(=O)NCCOC)ccc21	4969117	AMLIBYZIFZTVSZ-UHFFFAOYSA-N	312.391	0.910	0	40	DCAB	
CCn1nc(C)c([C@H]2C(C(N)=O)=C(C)Nc3ncnn32)c1C	102450223	KPZSCLVOTQXZSE-LBPRGKRZSA-N	301.354	0.886	0	40	DCAB	
O=S(=O)(CCn1nnc(-c2ccccc2)n1)N1CCOCC1	10490539	IKPQKZOWGNTLAX-UHFFFAOYSA-N	323.378	0.002	0	40	DCAB	
CC(=O)CCCOC(=O)CN1C(=O)[C@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O	108091653	BCTJHBILDBZHEH-AAXDQBDMSA-N	309.318	0.061	0	40	DCAB	
CN1CCc2c(cnc3nc(N4CCOCC4)[nH]c(=O)c23)C1	22606970	MMUDVPKRTLPHIM-UHFFFAOYSA-N	301.350	0.143	0	40	DCAB	
CC[C@@H]1CN(C(=O)[C@H](C)OCCOC)C[C@H]1N1CCOCC1	107354703	SOZVLGXDJCQNGJ-RRFJBIMHSA-N	314.426	0.607	0	40	DCAB	
COc1ccc2c(c1)CCCN2C(=O)CCNS(C)(=O)=O	44916900	QRUCQKNYPANYDH-UHFFFAOYSA-N	312.391	0.914	0	40	DCAB	
O=C(NC[C@@H]1CCS(=O)(=O)C1)NC1CCN(C2CC2)CC1	48395743	AKZLJIOBGWDSST-NSHDSACASA-N	315.439	0.347	0	40	DCAB	
CC(C)CCNC(=O)NC(=O)CSc1nnnn1C1CC1	12991561	NXZALVZCSOFWQB-UHFFFAOYSA-N	312.399	0.972	0	40	DCAB	
CCOC(=O)[C@@H]1CCCN1S(=O)(=O)NC(=O)C(CC)CC	69815711	MJVJCOUWXIXTKW-NSHDSACASA-N	320.411	0.811	0	40	DCAB	
O=C(CCCn1nnc2ccccc2c1=O)N1CCOCC1	5245128	OEPYCCACBBAWJR-UHFFFAOYSA-N	302.334	0.431	0	40	DCAB	
CCOc1ncnc2c1CN(CCCC(=O)NC(N)=O)CC2	65458013	MQLBOFDUVKUTCA-UHFFFAOYSA-N	307.354	0.209	0	40	DCAB	
CCOC(=O)[C@H](C)NC(=O)c1ccc2c(=O)[nH]c(S)nc2c1	65538835	VMYMATMCUCNZFV-ZETCQYMHSA-N	321.358	0.893	0	40	DCAB	
CC(=O)N1CSC[C@@H]1C(=O)N1CCC[C@H](n2cccn2)C1	69378072	OECQACBJHCSRAP-QWHCGFSZSA-N	308.407	0.968	0	40	DCAB	
Nc1nc2c(c(=O)[nH]1)CCN(C(=O)[C@H](N)CC1CCCC1)C2	71753027	KPAVKFALNXEAMU-LLVKDONJSA-N	305.382	0.144	0	40	DCAB	
CCN1CCN(C(=O)[C@H](C)N(C)CCNC(=O)C(C)C)CC1	95453479	GEZOYTNKIZYGAB-AWEZNQCLSA-N	312.458	0.243	0	40	DCAB	
COC(=O)Cn1cc(CNC(=O)/C=C/c2cccc(F)c2)nn1	89401009	XGKFRWJXSBPETH-AATRIKPKSA-N	318.308	0.920	0	40	DCAB	
CCOC(=O)CCCS(=O)(=O)N[C@H](CC(=O)OC)C1CC1	75109596	PPEGPQHPGHZVLZ-LLVKDONJSA-N	321.395	0.591	0	40	DCAB	
Cc1cc(=O)oc2ccn(C[C@@H]3CCS(=O)(=O)C3)c(=O)c12	1547205833	QDIQFHXRXFYCLG-JTQLQIEISA-N	309.343	0.698	0	40	DCAB	
O=C1[C@H]2[C@@H](C(=O)N1Cc1ccco1)[C@H]1C=C[C@@]2(C2OCCO2)O1	409287629	XKRYTHHGLLFSLT-AZKPJATDSA-N	317.297	0.461	0	40	DCAB	
CCOc1ccc(S(=O)(=O)NCCCO)cc1NC(C)=O	408559473	XGGAIGZHPZLPLC-UHFFFAOYSA-N	316.379	0.704	0	40	DCAB	
CC(=O)Nc1nnc(S(=O)(=O)NCc2ccccn2)s1	36182628	KBXQAJZVDKWXGN-UHFFFAOYSA-N	313.364	0.370	0	40	DCAB	
CCS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@@]1(CO)C(=O)O	218477375	NTHUQFATVDELME-GMXVVIOVSA-N	302.323	0.790	0	40	DCAB	
CCCCN(CC(N)=O)C(=O)Cn1nnc(-c2ccccc2)n1	49743919	QCGXWFIHDRPFHN-UHFFFAOYSA-N	316.365	0.454	0	40	DCAB	
C[C@H](C(=O)NCc1ccc(-n2cccn2)cc1)S(C)(=O)=O	49744611	PMSRHQDZXJYJDC-LLVKDONJSA-N	307.375	0.922	0	40	DCAB	
COCCn1cc2c(n1)[C@@H](CNC(=O)C1CCOCC1)OCC2	96059723	WGUDMJILXAJSOK-CQSZACIVSA-N	323.393	0.686	0	40	DCAB	
CCOc1ccc(CN2CCN(C(C)=O)C[C@@H](C(N)=O)C2)cc1	257250756	JNWXYIXBRHGVIH-HNNXBMFYSA-N	319.405	0.851	0	40	DCAB	
CNC(=O)C[C@]1(COC)CCCN1C(=O)c1ccnc(OC)c1	585277279	LVRIOJNEOVMWBV-INIZCTEOSA-N	321.377	0.848	0	40	DCAB	
Cc1[nH]c2c(C)cccc2c1CC(=O)N[C@@H]1COC[C@@H](O)[C@H]1O	585286220	VJBDIISKQBOPRL-CPUCHLNUSA-N	318.373	0.564	0	40	DCAB	
CN(C)c1nc(N)nc(CN2CCN(c3nccs3)CC2)n1	54635849	VWFSFPFZGHZNCJ-UHFFFAOYSA-N	320.426	0.299	0	40	DCAB	
Brc1cnn(CC2CN(C[C@H]3COCCO3)C2)c1	1889064706	ONXMBLUUUGDGLJ-LBPRGKRZSA-N	316.199	0.993	0	40	DCAB	
CCn1ncc(CNC(=O)N[C@@H](C)c2nnc3n2CCCC3)n1	527821806	KIIFERSPFZVLAN-JTQLQIEISA-N	318.385	0.786	0	40	DCAB	
C[C@H]1CN(C(=O)C[C@@H]2CSc3nccc(=O)n32)C[C@@H](C)O1	14030938	CEHKDKGCFYOZBU-OUAUKWLOSA-N	309.391	0.916	0	40	DCAB	
Cc1ccccc1[C@H](C)NC(=O)CS(=O)(=O)c1nncn1C	40539978	FVBORLUPUDVUTP-NSHDSACASA-N	322.390	0.775	0	40	DCAB	
COc1cnc(O[C@H]2CCN(Cc3nnc4n3CCC4)C2)nc1	2087126991	HPNHHFWYEZLOHC-NSHDSACASA-N	316.365	0.676	0	40	DCAB	
Cc1cncc(CN2CCO[C@@]3(CO[C@H](C(=O)N(C)C)C3)C2)n1	1565541954	YXMODEWDKILQMC-GOEBONIOSA-N	320.393	0.233	0	40	DCAB	
C[C@@H](C(=O)Nc1ccon1)N1C(=O)c2ccccc2S1(=O)=O	4940830	JGZQRRVYRYRMHT-QMMMGPOBSA-N	321.314	0.846	0	40	DCAB	
CC(C)NS(=O)(=O)c1ccc(NC(=O)Cn2cncn2)cc1	8048324	UGLMHBHVIPFLCC-UHFFFAOYSA-N	323.378	0.604	0	40	DCAB	
Cc1csc(C(=O)N2C[C@H]3ON=C(C(=O)N(C)C)[C@H]3C2)c1	2055713722	CKMZMHKIRCBAFK-VHSXEESVSA-N	307.375	0.972	0	40	DCAB	
O[C@H](CN1CCN(C[C@@H](O)C(F)(F)F)CC1)C(F)(F)F	20218996	RKHWNUJKWCLCQP-HTQZYQBOSA-N	310.238	0.450	0	40	DCAB	
COc1ccc(NC(=O)NC[C@H](O)CN2CCOCC2)cc1	32796845	SRSBUJSIYBYKMB-ZDUSSCGKSA-N	309.366	0.510	0	40	DCAB	
COc1cc(NC(=O)CSc2nnnn2C)cc(OC)c1	795856	IBIOCUQTFWSJMS-UHFFFAOYSA-N	309.351	0.958	0	40	DCAB	
CCc1nnsc1C(=O)N1CCO[C@@H](c2nc(C)n[nH]2)C1	76045319	TYXYOICYGGYUGL-SECBINFHSA-N	308.367	0.741	0	40	DCAB	
COc1cccc(CNC(=O)CNC[C@@H]2CN(C)CCO2)c1	69656180	AONZSNOGXJXZLW-OAHLLOKOSA-N	307.394	0.232	0	40	DCAB	
CCCOC(=O)N[C@@H]1[C@@H](NC(=O)OCCC)N(C)C(=O)N1C	2278652	FWSWMSADSURGNY-UWVGGRQHSA-N	316.358	0.908	0	40	DCAB	
O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)NC[C@H]1CCCO1	104217692	YOFGUGKCUZFQGX-CVNCSBKSSA-N	304.346	0.089	0	40	DCAB	
COC(=O)CNC(=O)CCN1C(=O)C(C)(C)c2ccccc21	57355676	BQZLNDRDPPCSEH-UHFFFAOYSA-N	304.346	0.990	0	40	DCAB	
Cc1c(C(=O)N2CCOCC2)cnc2nc(-c3ccncc3)nn12	10382346	KWQLDBVBVCPEKR-UHFFFAOYSA-N	324.344	0.967	0	40	DCAB	
COc1ccccc1NC(=O)C[C@H](C(=O)O)N1CCN(C)CC1	22788911	YXFYMBOSHSRVJE-CYBMUJFWSA-N	321.377	0.724	0	40	DCAB	
C[C@H](NC(=O)COc1ccccc1)C(=O)N1CCN(C)CC1	25480232	LXYZGDDVXFRMDT-ZDUSSCGKSA-N	305.378	0.344	0	40	DCAB	
CNS(=O)(=O)Cc1ccc(CNC(=O)c2cc[nH]n2)cc1	44967018	ZSIFDKYQIMYBLO-UHFFFAOYSA-N	308.363	0.389	0	40	DCAB	
C[C@H](Cc1ccccc1Cl)NC(=O)Cn1ccc(=O)[nH]c1=O	44939084	ZZSVJRKWQQLAHB-SNVBAGLBSA-N	321.764	0.937	0	40	DCAB	
COCc1cc(=O)[nH]c(N2CCN(C(=O)c3ccco3)CC2)n1	18143845	RJWIJIUJIMYYAP-UHFFFAOYSA-N	318.333	0.472	0	40	DCAB	
COCC(=O)N(CC(N)=O)Cc1ccc(Br)cc1	48940402	HAFKKJULARXQTC-UHFFFAOYSA-N	315.167	0.909	0	40	DCAB	
COCc1nc(C(=O)N[C@]2(C)CCS(=O)(=O)C2)cs1	49221193	HLBSGGWDICWQIR-LLVKDONJSA-N	304.393	0.597	0	40	DCAB	
COC(=O)[C@@H](CC(C)C)NC(=O)COc1ccc(C(N)=O)cc1	7467636	OWTHECSWKVGTQR-CYBMUJFWSA-N	322.361	0.868	0	40	DCAB	
Cc1ccc(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)o1	71924500	YVFOTWSYLKRWMH-LBPRGKRZSA-N	312.391	0.533	0	40	DCAB	
Cc1nc2n(n1)C[C@H](NCC(=O)N(C)Cc1ccco1)CC2	72268028	KECRCEWAGRGHBJ-GFCCVEGCSA-N	303.366	0.743	0	40	DCAB	
Cn1nccc1CNC(=O)N1CCN(Cc2ccccn2)CC1	97163448	OXJLVTUHDVCXKK-UHFFFAOYSA-N	314.393	0.843	0	40	DCAB	
Cc1nc(C[C@@H]2CCCN(c3ccc(C(N)=O)nn3)C2)no1	97047793	VUUBQCVJSYESAP-JTQLQIEISA-N	302.338	0.726	0	40	DCAB	
CCN(C(=O)c1ccn(C)c(=O)c1)[C@H](C)CS(C)(=O)=O	97001890	SIPBITVTPQOHLC-SNVBAGLBSA-N	300.380	0.281	0	40	DCAB	
O=C(c1ccc(N2CCCC2)nc1)N1CCN(CCO)CC1	84425439	UWSJZHTYVHTTCQ-UHFFFAOYSA-N	304.394	0.432	0	40	DCAB	
Cn1cc(N2CC[C@H](NC(=O)CCc3cccnc3)C2=O)cn1	98010378	IHSCDOWCKNFJEQ-AWEZNQCLSA-N	313.361	0.669	0	40	DCAB	
CN1CCN(C(=O)CSc2nc(-c3ccco3)n[nH]2)CC1	408558575	UXCDDKMDKNZYPT-UHFFFAOYSA-N	307.379	0.931	0	40	DCAB	
Cn1cc(CN2CCC(C)(c3[nH]ncc3C(N)=O)CC2)cn1	72388877	OMEFAAGWFZMKKJ-UHFFFAOYSA-N	302.382	0.796	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)C1(CO)CO	218085915	DJAFARYWRFBDME-CHWSQXEVSA-N	300.376	0.567	0	40	DCAB	
CN(Cc1nnn[nH]1)C(=O)[C@H]1CSCN1C(=O)C1CCCC1	78914737	NNSYUJZIBSOUEJ-SNVBAGLBSA-N	324.410	0.250	0	40	DCAB	
Cc1nc(NC(=O)CCCC(=O)N2CCNC(=O)C2)sc1C	40267568	XUOHJNFBYAWSBZ-UHFFFAOYSA-N	324.406	0.827	0	40	DCAB	
Cn1cccc1CN1CCC(N2CCS(=O)(=O)CC2)CC1	195579096	PBXNCIRWENBLIZ-UHFFFAOYSA-N	311.451	0.720	0	40	DCAB	
CS(=O)(=O)Cc1cccc(NC(=O)COCC(=O)O)c1	96509661	QHTJDFKKUJFMBG-UHFFFAOYSA-N	301.320	0.271	0	40	DCAB	
CCS(=O)(=O)C[C@@]1(c2cccc(F)c2)OC[C@@H](CO)O1	96531858	VLAZFRJGPWTNCG-CHWSQXEVSA-N	304.339	0.821	0	40	DCAB	
CN(Cc1ncnn1C)c1ccc(C(=O)NC2CCCC2)nn1	95428500	YOOKRKPJOXKHED-UHFFFAOYSA-N	315.381	0.914	0	40	DCAB	
O=C(Cn1nc(-c2cccs2)oc1=O)NC[C@@H]1CCOC1	42725531	GLHBRLLBMDJPJG-VIFPVBQESA-N	309.347	0.718	0	40	DCAB	
CNC(=O)CCc1cc([C@H]2CCCN(C(=O)CN)C2)nc(C)n1	257207050	BGDRFDYCXUHBJV-LBPRGKRZSA-N	319.409	0.128	0	40	DCAB	
CC(=O)NC1CCN(C[C@@]2(O)CCN(C(=O)CC3CC3)C2)CC1	257303623	SHYWBKKWHVSCDS-KRWDZBQOSA-N	323.437	0.350	0	40	DCAB	
Cc1nc(O)cc([C@H]2CN(CC(=O)N3CCCCC3)CCO2)n1	257300719	RVLJYVTVGNUJDJ-CQSZACIVSA-N	320.393	0.876	0	40	DCAB	
CN1CC2(C1)CN(C(=O)Nc1ccccc1)C[C@@H]1COCCN12	604381016	BTHZVUWPVSCKJA-OAHLLOKOSA-N	316.405	0.919	0	40	DCAB	biogenic,in-vitro
COCC(=O)NC[C@@H]1CN(C(=O)[C@H]2C[C@H]2C)Cc2ccnn21	575406512	YDMNNLZMSAJIGX-RTXFEEFZSA-N	306.366	0.185	0	40	DCAB	
COCCN1C[C@@]2(COCCN(c3cnccn3)C2)CC1=O	585104191	KNXYTMQKXUMTHQ-OAHLLOKOSA-N	306.366	0.178	0	40	DCAB	
C[C@@H]1CN(C(=O)CCCn2cncn2)C[C@H]1N1CCOCC1	76053115	RDNKBOIDZDPPGV-ZIAGYGMSSA-N	307.398	0.237	0	40	DCAB	
CC(=O)NCC(=O)N[C@@H](CN1CCOCC1)c1ccccc1	78564790	OJMNFMLGPBIAGP-HNNXBMFYSA-N	305.378	0.312	0	40	DCAB	
O=S(=O)(c1cccs1)N1CCN(C[C@@H](O)C2CC2)CC1	85466991	LCQDTENRUHGVGS-GFCCVEGCSA-N	316.448	0.825	0	40	DCAB	
CCS(=O)(=O)N1CCC[C@@H](Oc2cncc(OC)n2)C1	225501415	OMXAYCTVSBZAET-SNVBAGLBSA-N	301.368	0.678	0	40	DCAB	
C[C@@H](O)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)O	3426346	AMMYKSFYQAISTF-RNCFNFMXSA-N	309.343	0.952	0	40	DCAB	in-vitro
Cc1noc(C)c1C(=O)N1C[C@H]2CCN(S(C)(=O)=O)[C@H]2C1	1565542012	AVMLHXHSPIACSA-MNOVXSKESA-N	313.379	0.397	0	40	DCAB	
O=C(CCS(=O)(=O)C1CCCC1)N[C@@H]1CCCCNC1=O	40540814	XBESBFMVICCNDF-GFCCVEGCSA-N	316.423	0.519	0	40	DCAB	
CN(C)c1ncccc1CNC(=O)[C@H]1CC(=O)N(C2CC2)C1	40525147	PQCICDZBKXASBM-LBPRGKRZSA-N	302.378	0.775	0	40	DCAB	
O[C@H]1CN(Cc2nc3c(s2)CCCC3)C[C@@H]1N1CCOCC1	20775650	SOLAQDBCGSQZKG-KBPBESRZSA-N	323.462	0.899	0	40	DCAB	
O=C(CN1CCN(c2ccccc2O)CC1)NC[C@H]1CCCO1	29636190	RVRCVMLZUXWUBA-CQSZACIVSA-N	319.405	0.809	0	40	DCAB	
O=C(NCc1cccc2c1OCCO2)[C@@H]1CCS(=O)(=O)C1	69705415	AMJGXCOKGYBYCL-LLVKDONJSA-N	311.359	0.509	0	40	DCAB	
Cc1csc2nc(Cn3ccnc3S(C)(=O)=O)cc(=O)n12	76092604	IFZRWWWMESXJNB-UHFFFAOYSA-N	324.387	0.713	0	40	DCAB	
Cc1nc2ncc3c(=O)n(CC(=O)N4CCCC4)ccc3n2n1	79478885	BIBWZNBIQOTKEH-UHFFFAOYSA-N	312.333	0.370	0	40	DCAB	
CCOc1ccc(NC(=S)NC=C(C(N)=O)C(N)=O)cc1	104302414	ZDLBLRPJSFDYOH-UHFFFAOYSA-N	308.363	0.226	0	40	DCAB	
O=C1OCC[C@H]1N1CCN(Cc2ccc3c(c2)OCO3)CC1	22929870	WLILDUWFMAVEEE-CYBMUJFWSA-N	304.346	0.848	0	40	DCAB	
CCOC(=O)[C@H](C)OC(=O)/C=C\C(=O)O[C@H](C)C(=O)OCC	103626794	PVSLHMRMQFZKMW-UVDDSTKKSA-N	316.306	0.532	0	40	DCAB	
O=C(CN1CCN(C(=O)NCCc2ccco2)CC1)NC1CC1	53555777	WVWCYGVJUVFYRY-UHFFFAOYSA-N	320.393	0.428	0	40	DCAB	
CC(C)[C@H](C(=O)N[C@H]1CCc2nccn2C1)N1CCCC1=O	72279411	KOFBUVNECNZJSO-SWLSCSKDSA-N	304.394	0.961	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CCCN(C(=O)[C@H](N)c2ccccc2)C1	37811541	MZIMITCXMMJJKL-CHWSQXEVSA-N	311.407	0.227	0	40	DCAB	
Cc1cc(C(=O)NC2CCN(CC(=O)NCC(C)C)CC2)no1	58343985	LLBBSVGLBWTZCU-UHFFFAOYSA-N	322.409	0.949	0	40	DCAB	
CC[C@@H](CO)NC(=O)C(=O)Nc1ccccc1C(=O)NC(C)C	408709358	RFNZMZNVRAQCJV-NSHDSACASA-N	321.377	0.650	0	40	DCAB	
CC(C)[C@@H](CNC(=O)N[C@@H](C)Cn1ccnc1)N1CCOCC1	65399558	RCNJRXSCGTYODO-LSDHHAIUSA-N	323.441	0.928	0	40	DCAB	
O=C([C@@H]1CC(=O)N(C2CCCC2)C1)N1CCCn2ncnc21	65503535	ZLVNELBNUWOCJF-LLVKDONJSA-N	303.366	0.806	0	40	DCAB	
C[C@@H](Sc1ccc(S(=O)(=O)N2CCCC2)cn1)C(N)=O	5704229	QSUAGYZOGSQMPZ-SECBINFHSA-N	315.420	0.832	0	40	DCAB	
COc1cc([C@H]2ON=C(C(N)=O)[C@@H]2C)c(OC)c2c1OCO2	15081602	GQCSZFIIOQVORT-WKEGUHRASA-N	308.290	0.981	0	40	DCAB	
COCCN1CC2=C(C1=O)[C@H](c1ccc(F)cc1)NC(=O)N2	9317251	KQAXWUNCQDBLBT-ZDUSSCGKSA-N	305.309	0.922	0	40	DCAB	
O[C@@H](COCc1ccco1)CN1CCO[C@H](Cn2cccn2)C1	69372050	HJWSRRACEWBEPS-ZBFHGGJFSA-N	321.377	0.755	0	40	DCAB	
O=C(NCC1(N2CCOCC2)CCCCC1)c1c[nH]c(=O)[nH]1	69351805	KBNXNOIRETZEFN-UHFFFAOYSA-N	308.382	0.468	0	40	DCAB	
Cc1[nH]c(=O)c(C(=O)N[C@@H](C)CCO)cc1Br	97165511	CDZDDJAUKIGNHV-LURJTMIESA-N	303.156	0.947	0	40	DCAB	
O=C1NC(=O)C2(CCN(C(=O)c3cn4ccccc4n3)CC2)N1	97551495	QQPDLTBXNSNZFH-UHFFFAOYSA-N	313.317	0.149	0	40	DCAB	
CC[C@@H](NC[C@H](O)COc1ccc(NC(C)=O)cc1)C(=O)O	28295636	KLGWLYVTYXVGRT-GXTWGEPZSA-N	310.350	0.838	0	40	DCAB	
COC(=O)COC(=O)Cn1cc(Br)ccc1=O	73804300	HUBXGELPXPTESB-UHFFFAOYSA-N	304.096	0.327	0	40	DCAB	
CN1CC(=O)N(CC(=O)N(Cc2ccccn2)C2CC2)C1=O	95946651	YQBAWNLCENPZAS-UHFFFAOYSA-N	302.334	0.467	0	40	DCAB	
Cc1cc(C(=O)N2CC(S(=O)(=O)c3nccn3C)C2)c(C)o1	225677104	GUSBOPWQLUGJOQ-UHFFFAOYSA-N	323.374	0.928	0	40	DCAB	
CN(C)C(=O)N[C@@H]1CCO[C@]2(CCN(c3ncccn3)C2)C1	96207318	VNSJEOYEIHUEFI-IUODEOHRSA-N	305.382	0.876	0	40	DCAB	
COCC(=O)N1CC[C@@]2(CCCN(Cc3cnn(C)c3)C2)C1	96071647	UGXKQMRHCLYDBF-MRXNPFEDSA-N	306.410	0.881	0	40	DCAB	
CN(C)c1ncnc2c1CN(CC(=O)NCc1ccco1)CC2	97202399	GXCAVFSVNAKAIK-UHFFFAOYSA-N	315.377	0.810	0	40	DCAB	
O=C1CO[C@]2(COCCN(CCO)C2)CN1c1ccccc1	96240238	SDYVJLQSVTWLOP-INIZCTEOSA-N	306.362	0.113	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1OC[C@H]2CN(c3ccccn3)CC[C@H]21	96185282	NWBRCHVNIBQICQ-UPJWGTAASA-N	311.407	0.472	0	40	DCAB	
Cn1cc(CN2C[C@H]3OCC[C@H]3[C@@H](C(=O)NC3CC3)C2)cn1	96065581	LZFMFGLBKSBWDZ-SOUVJXGZSA-N	304.394	0.536	0	40	DCAB	
COCC(=O)NCC[C@@H]1CN(c2ncccn2)Cc2ccnn21	247848729	QFRWIUSJLKWLKD-GFCCVEGCSA-N	316.365	0.387	0	40	DCAB	
CC(=O)N[C@H]1CCN(C(=O)CCc2c(C)n[nH]c2C)CC[C@@H]1O	257340061	ZEHINFKXMYJOKX-GJZGRUSLSA-N	322.409	0.447	0	40	DCAB	
Cc1cc(N2CCOC[C@@H](Cc3cc(O)ncn3)C2)ncn1	257230576	GCXIWBMPNXITMK-LBPRGKRZSA-N	301.350	0.976	0	40	DCAB	
CC(=O)N1CCN([C@H]2[C@H](N)C[C@@H](Oc3ccccc3)[C@@H]2O)CC1	257258306	KTGYYOBOQBPFEV-NCOADZHNSA-N	319.405	0.059	0	40	DCAB	
CN(C)S(=O)(=O)N1CCC[C@H]1c1nccnc1-c1ncc[nH]1	257317409	VJQDHEBZCMYXGV-JTQLQIEISA-N	322.394	0.810	0	40	DCAB	
O=C(CN1CCN(C[C@H](O)C2CC2)CC1)Nc1nccs1	85436843	LTSPRNCAMJCBFM-LBPRGKRZSA-N	310.423	0.470	0	40	DCAB	
CC(C)C(=O)N1C[C@H]2OC[C@H](CNC(=O)c3cnccn3)[C@H]2C1	575403990	KMLAZODQRURSBK-OUCADQQQSA-N	318.377	0.336	0	40	DCAB	
Cc1nc(-c2ncccn2)sc1C(=O)NCc1nncn1C	56872112	WMOGJMODYHWYLP-UHFFFAOYSA-N	315.362	0.967	0	40	DCAB	
COCCOc1ccc(NC(=O)[C@H]2CCCN(C(N)=O)C2)cn1	65608393	CFTMSAFDLOSOFW-NSHDSACASA-N	322.365	0.836	0	40	DCAB	
COC(=O)c1ccc(/C=C/C(=O)N2CCC[C@H]2C(N)=O)cc1	71846964	YMTGKXFVHVZFLW-PPGNKHEKSA-N	302.330	0.963	0	40	DCAB	
O=C(NCCCN1CCCC1=O)c1coc(NC(=O)C2CC2)n1	75157936	HVQNLXCYXQLMHH-UHFFFAOYSA-N	320.349	0.765	0	40	DCAB	
CCn1ccc(C(=O)N2CCC[C@@]2(C)C(=O)N2CCOCC2)n1	19746538	HSZIAIDMQUFGPY-INIZCTEOSA-N	320.393	0.757	0	40	DCAB	
C[C@H](C(=O)O)N(CCC(=O)O)S(=O)(=O)c1ccccc1	1733678	JTNDCFYLUMGNQP-SECBINFHSA-N	301.320	0.625	0	40	DCAB	
O=C1[C@H]2C[C@@H]2C(=O)N1C1CN(S(=O)(=O)c2cccs2)C1	585388705	XXRGUSQAVFISTE-IUCAKERBSA-N	312.372	0.126	0	40	DCAB	
CN(Cc1cccc(Cl)c1)C(=O)Cn1ccc(=O)[nH]c1=O	30892232	VZAHCNPCFKNCAW-UHFFFAOYSA-N	307.737	0.849	0	40	DCAB	
CS(=O)(=O)N1CCC(NC(=O)c2cccc3cn[nH]c23)CC1	40497336	DNGNBIUWHYYKQY-UHFFFAOYSA-N	322.390	0.717	0	40	DCAB	
Cc1ccc(S(=O)(=O)N[C@@H](C)[C@@H]2CCCO2)cc1C(N)=O	40511351	WWHYOIVYPJRCLO-GWCFXTLKSA-N	312.391	0.940	0	40	DCAB	
O=C(O)C(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1	20728176	JCXZZWLBKOKVKI-UHFFFAOYSA-N	301.302	0.537	0	40	DCAB	
O=C(NCCNC(=O)c1cc2ccccc2[nH]1)C(=O)NC1CC1	20714323	DQCCHNHXEYEWNC-UHFFFAOYSA-N	314.345	0.293	0	40	DCAB	
CC[C@H](CO)NC(=O)c1nn(-c2ccc(C)cc2)nc1CO	21172719	DGRRCFJIRWPQAV-LLVKDONJSA-N	304.350	0.569	0	40	DCAB	
CCn1c(=O)[nH]c2cc(C(=O)N3CCOCC3)ccc2c1=O	533582	LFWHQFYBOWUPIC-UHFFFAOYSA-N	303.318	0.182	0	40	DCAB	
CCOc1ccccc1N1CCN(C(=O)[C@H](C)NC(N)=O)CC1	2648848	LHFPZOOHXCYGPI-LBPRGKRZSA-N	320.393	0.791	0	40	DCAB	
COC(=O)CN(CC(=O)NC(N)=O)Cc1ccccc1Cl	52864530	HJMWKODMCRRCFH-UHFFFAOYSA-N	313.741	0.510	0	40	DCAB	
CCc1noc([C@@H](C)N2CCN(CCn3cncn3)CC2)n1	69443395	XVXGDJYHXDMLRG-GFCCVEGCSA-N	305.386	0.602	0	40	DCAB	
CCNC(=O)CSc1nnc(-c2ccco2)n1CC(N)=O	23348367	KDAIJNQCMBZOHH-UHFFFAOYSA-N	309.351	0.252	0	40	DCAB	
COCCn1nc(C(=O)NCCN2CCCC[C@@H]2C)ccc1=O	44940200	KTKFDYDBAMNOMY-ZDUSSCGKSA-N	322.409	0.494	0	40	DCAB	
CCCCN(CC(N)=O)S(=O)(=O)c1ncn(C)c1Cl	38109928	QMVATFDPVPDKRG-UHFFFAOYSA-N	308.791	0.350	0	40	DCAB	
C[C@@H](Cn1cccn1)NC(=O)NCC(C)(C)N1CCOCC1	65453112	SQPJBRKZCUWNDS-ZDUSSCGKSA-N	309.414	0.682	0	40	DCAB	
CNS(=O)(=O)Cc1ccc(CNC(=O)Nc2cn[nH]c2)cc1	65575094	CMNMUWOWAACAMP-UHFFFAOYSA-N	323.378	0.781	0	40	DCAB	
COc1ccc(-c2cc(C(=O)O)n3nnnc3n2)c(OC)c1	8278844	IJMXRHHPRIARIX-UHFFFAOYSA-N	301.262	0.902	0	40	DCAB	
O=S(=O)(CCNC[C@H]1CNc2ccnn2C1)c1ccccc1	71888657	TTXZXMNPSIQQPR-ZDUSSCGKSA-N	320.418	0.988	0	40	DCAB	
COc1cccc(COCC(=O)N2CCC(C(N)=O)CC2)c1	71851660	FZFZOLFDLYNHQT-UHFFFAOYSA-N	306.362	0.936	0	40	DCAB	
CCO[C@H]1C[C@H]1C(=O)N1CCN(c2nccc(OC)n2)CC1	71819950	LIVXEFXIURBVLD-NEPJUHHUSA-N	306.366	0.559	0	40	DCAB	
CCn1nc2c(cc1=O)CN(CC(=O)Nc1ccncc1)CC2	72302183	FOHGZSVJVAYBGI-UHFFFAOYSA-N	313.361	0.655	0	40	DCAB	
NC(=O)CN1CCC(N[C@@H]2CC[C@@H]3SCCS[C@H]32)CC1	95460387	NPPYAUDXRWWYCI-DYEKYZERSA-N	315.508	0.905	0	40	DCAB	
CCO[C@@H]1C[C@H](NC(=O)NCc2nnc3n2CCC3)[C@@H]1OC	95942775	ZJQVNNCSHSUDNH-CWSCBRNRSA-N	309.370	0.216	0	40	DCAB	
CC(C)S(=O)(=O)CC(=O)N1CCC[C@H](n2cncn2)C1	75602567	FAHQTKOWTBFLTF-NSHDSACASA-N	300.384	0.265	0	40	DCAB	
COCCN1CCOC[C@]2(CC[C@@H](Cn3ncccc3=O)O2)C1	306123781	AWOHEDNDROKMMM-HOCLYGCPSA-N	323.393	0.140	0	40	DCAB	
CC(=O)OC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cccnc3)C(=O)[C@H]12	409294537	OWOFFIAHNYPOTM-NFFDBFGFSA-N	314.297	0.458	0	40	DCAB	
CC(=O)N1CCCN(c2cc([C@@H]3CNCCO3)nc(C)n2)CC1	72387185	BQBCFQXLFDCRMO-HNNXBMFYSA-N	319.409	0.505	0	40	DCAB	
COC(=O)c1ccc(NC(=O)C(=O)NC[C@@](C)(O)C2CC2)cc1	62021783	RXVIUWGSJHUVTP-MRXNPFEDSA-N	320.345	0.689	0	40	DCAB	
O=C(CN1CCC[C@@H](C(=O)N2CCOCC2)C1)NC1CCCC1	9982023	GBUFUXUAGILZCW-CQSZACIVSA-N	323.437	0.616	0	40	DCAB	
CC(=O)Nc1ccc(N2C(=O)C[C@@H]3CS(=O)(=O)C[C@H]32)cc1	32912718	JGNBFIYVMHNRBF-ZWNOBZJWSA-N	308.359	0.795	0	40	DCAB	
CN1C(=O)CO[C@H](C(=O)Nc2cnn(C)c2)[C@H]1c1ccccc1	72237885	DGEOBBAPAIIMBR-CABCVRRESA-N	314.345	0.957	0	40	DCAB	
O=C(O)c1ccc(N2C(=O)C[C@@H](N3CCC(O)CC3)C2=O)cc1	215705138	MJORMDDQZWDCTM-CYBMUJFWSA-N	318.329	0.473	0	40	DCAB	
NS(=O)(=O)C[C@H]1CCCN1C(=O)c1cccc(C(=O)O)c1	566796525	HWVUUZUJHBYUBJ-LLVKDONJSA-N	312.347	0.278	0	40	DCAB	
CCOC(=O)[C@]1(CN)[C@H](c2ccc(F)cc2)[C@@H]1S(C)(=O)=O	218536321	CLEKZLFEZSGJQW-MBNYWOFBSA-N	315.366	0.844	0	40	DCAB	
CCOC(=O)[C@@H]1C[C@H](C)[C@@](C(=O)OCC)(S(C)(=O)=O)C1	96532488	MLIARCXZWDZMAL-CWSCBRNRSA-N	306.380	0.942	0	40	DCAB	
C[C@](O)(CNS(=O)(=O)c1ccc(F)cc1Cl)C(=O)O	90276913	UKRAVVVAILFGIR-JTQLQIEISA-N	311.718	0.593	0	40	DCAB	
Cc1cc(C(=O)NC[C@@H](C)N2CCOCC2)n2nccc2n1	257243226	IFYOIUYPFOMSPW-GFCCVEGCSA-N	303.366	0.488	0	40	DCAB	
CNC(=O)[C@H]1CN(C)CCN(Cc2cccc(OCCO)c2)C1	257277278	NXERYFDQYJBZBU-HNNXBMFYSA-N	321.421	0.167	0	40	DCAB	
C[C@]1(NC(=O)NCc2nc3ccccc3[nH]2)CCS(=O)(=O)C1	575424693	VPHSDMNYGJSXMU-AWEZNQCLSA-N	322.390	0.939	0	40	DCAB	
O=C(O)[C@H]1COCCN1S(=O)(=O)Cc1cccc(F)c1F	650416442	HQOWPMYNAUGBJX-SNVBAGLBSA-N	321.301	0.580	0	40	DCAB	
COc1ccnc(N2CCN([C@H](C)C(=O)N3CCCC3)CC2)n1	65624065	CMUIUDMKIDEVFX-CYBMUJFWSA-N	319.409	0.618	0	40	DCAB	
O=C(Cn1cnc2ccc(Cl)cc2c1=O)N1CCNC1=O	5253578	KFAZVLCAZHRVCC-UHFFFAOYSA-N	306.709	0.602	0	40	DCAB	
CCn1nnc2c(SCC(=O)N3CCOCC3)ncnc21	13532044	AQSQGWBPPKSMJP-UHFFFAOYSA-N	308.367	0.192	0	40	DCAB	
c1ccc(N2CCN(c3cc(-n4cncn4)ncn3)CC2)nc1	1888890484	DRTUUMQYFJPZCH-UHFFFAOYSA-N	308.349	0.779	0	40	DCAB	
Cc1cn2nc(N3CCN(C(=O)[C@H]4CCCO4)CC3)ccc2n1	1889114206	ZUCMYBRVCNUNBQ-CYBMUJFWSA-N	315.377	0.865	0	40	DCAB	
O=C(NCCCN1C(=O)NC2(CCCC2)C1=O)[C@H]1CCCO1	21122557	OCICTRVHIVBNBV-LLVKDONJSA-N	309.366	0.536	0	40	DCAB	
C[C@H](CNC(=O)Cn1cccnc1=O)N1CCc2ccccc21	25140530	NVTJLWULFNUCTG-CYBMUJFWSA-N	312.373	0.811	0	40	DCAB	
Cc1cc(CC(=O)N2CCO[C@]3(CCCCN(C)C3=O)C2)on1	2037984441	BKKQTUAPITVPIO-MRXNPFEDSA-N	321.377	0.765	0	40	DCAB	
Cc1nn(S(C)(=O)=O)c(C)c1S(=O)(=O)N1CCCCC1	15786577	NMHIJZCXYNUDMA-UHFFFAOYSA-N	321.424	0.482	0	40	DCAB	
Cn1cccc(C(=O)NCc2cn(-c3ccsc3)nn2)c1=O	575619764	YJVNDJBQONMOTP-UHFFFAOYSA-N	315.358	0.958	0	40	DCAB	
COc1ccccc1-c1cc(C(=O)N2CCNC(=O)C2)no1	30034136	XISAVMXHHJKYAI-UHFFFAOYSA-N	301.302	0.922	0	40	DCAB	
O=CN1CCN(c2c(NC[C@@H]3C[C@H]4C=C[C@H]3C4)c(=O)c2=O)CC1	101692242	NZSQKGHEFZGPKH-AVGNSLFASA-N	315.373	0.185	0	40	DCAB	
Cc1n[nH]c([C@@H]2CN(C(=O)CCOCC(F)(F)F)CCO2)n1	76045109	DDEVBMZNVNUALX-VIFPVBQESA-N	322.287	0.982	0	40	DCAB	
CCCn1nnnc1CN1CCO[C@H](CNc2cccnn2)C1	78893811	SRTVZPWRFXXRAM-GFCCVEGCSA-N	318.385	0.186	0	40	DCAB	
Cc1nc2nc(N)nn2c(C)c1CC(=O)NCc1ccccn1	9117830	FMWPDDSKKJBIKT-UHFFFAOYSA-N	311.349	0.577	0	40	DCAB	
Cc1cnn(CCN[C@H](C)C(=O)Nc2sccc2C(N)=O)c1	70016330	GVQMZCVQINIYKO-SNVBAGLBSA-N	321.406	0.969	0	40	DCAB	
Cc1cnn(C[C@@H]2CCCN2CCC(=O)N2CCOCC2)c1	70039488	ROUYNXWPQUHRSW-HNNXBMFYSA-N	306.410	0.905	0	40	DCAB	
COCCOc1cccc(C(=O)N2CCN(C[C@H](C)O)CC2)c1	69947243	ZGDXZPGJVACSDC-AWEZNQCLSA-N	322.405	0.850	0	40	DCAB	
CC(C)(O)CN1CCN(C(=O)c2cccc3c2OCO3)CC1	69929206	DJCYWPMNMHGKLT-UHFFFAOYSA-N	306.362	0.944	0	40	DCAB	
COc1ccc([C@H]2CCCN2CC(=O)N2CCNC(=O)C2)cc1	14043188	RPFGBBVXTWBUBH-OAHLLOKOSA-N	317.389	0.791	0	40	DCAB	
O=C(C[C@H]1NCCNC1=O)Nc1ccc(Br)cc1	5429007	SCQRKLZRHNFUQY-SNVBAGLBSA-N	312.167	0.866	0	40	DCAB	
Cc1nc(C)n([C@@H]2CCCN(C(=O)[C@H]3CC(=O)N(C)C3)C2)n1	72235400	DGHSZGZGOCSYLV-QWHCGFSZSA-N	305.382	0.537	0	40	DCAB	
CC(C)[C@@H](NC(=O)CNC(=O)/C=C/c1ccccc1)C(N)=O	71886033	CHYXJCOJUMJVFA-XVJNWHFHSA-N	303.362	0.442	0	40	DCAB	
CCN(C[C@H]1CN(CCn2cccn2)CCO1)c1cccnn1	84774632	YXBMSHFRJYRYMU-OAHLLOKOSA-N	316.409	0.900	0	40	DCAB	
Cc1c(S(=O)(=O)NC(C)(C)CO)cnn1-c1ccccn1	95461771	YETWGDMDQGJHCA-UHFFFAOYSA-N	310.379	0.625	0	40	DCAB	
CN(C)CCOCCNC(=O)NCc1ccc2c(c1)OCO2	95943001	VQWCHMFSMMUSKP-UHFFFAOYSA-N	309.366	0.793	0	40	DCAB	
COC[C@@H](O)CN(C)C(=O)NCCc1ccc2c(c1)OCO2	89340097	HKIMZDPUVHFETG-LBPRGKRZSA-N	310.350	0.607	0	40	DCAB	
CN(C)[C@H](CNC(=O)N1CCC(C(N)=O)CC1)c1ccco1	89312216	GRUKQGYFCQZVRG-GFCCVEGCSA-N	308.382	0.789	0	40	DCAB	
COC[C@H](C)NC(=O)Cc1c(C)nc(-c2ccccn2)[nH]c1=O	75118775	HQCSLKGSDOMJAO-JTQLQIEISA-N	316.361	0.834	0	40	DCAB	
C[C@H]1CN(C(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)C[C@@H](C)O1	28223359	DLLCSBPBRHDOFU-GRYCIOLGSA-N	304.412	0.294	0	40	DCAB	
COCC(=O)Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2C)cc1	67896931	VQXNVKOZTXAZRC-IUODEOHRSA-N	308.334	0.162	0	40	DCAB	biogenic,in-vitro
CCC(=O)Nc1cc(=O)[nH]c(S[C@H]2CCS(=O)(=O)C2)n1	217347289	YBEZUHZADRXTLF-ZETCQYMHSA-N	317.392	0.398	0	40	DCAB	
CCOC(=O)CNC(=O)[C@H]1COCC(=O)N1Cc1ccccc1	75164229	RCEKLIGXQXESQI-CYBMUJFWSA-N	320.345	0.093	0	40	DCAB	
Cc1cc(CN(C)S(=O)(=O)c2ccc(C(=O)O)nc2)no1	570798314	XVAMFPVDSFAUNT-UHFFFAOYSA-N	311.319	0.897	0	40	DCAB	
O=C(c1ccoc1)N1C[C@@H]2OCCN(C[C@H]3CCCO3)[C@@H]2C1	96246486	CGISUBBIGGIWBC-KFWWJZLASA-N	306.362	0.984	0	40	DCAB	
COCCN1C[C@@H]2[C@@H](OC)CCN(C(=O)c3cnn(C)c3)[C@@H]2C1	96111069	GARURFQYOYLGHD-ZNMIVQPWSA-N	322.409	0.228	0	40	DCAB	
CS(=O)(=O)N1CCOC[C@H]1c1nccc(NCC2CC2)n1	96218719	IATIZTMVBGBNID-NSHDSACASA-N	312.395	0.631	0	40	DCAB	
COCCCNC(=O)[C@H](C)N1CCN(c2cnccn2)CC1	42633340	XTJJVGHARBDWRS-ZDUSSCGKSA-N	307.398	0.140	0	40	DCAB	
Cc1nccnc1CC[C@H]1COCCN1C(=O)c1c[nH]cn1	257227181	FOAOLHGGNOHUKM-LBPRGKRZSA-N	301.350	0.982	0	40	DCAB	
Cc1nc(C(=O)N(C)C[C@]2(O)CCN(c3ncccn3)C2)co1	257208321	BLRKAYDKNUGRQF-OAHLLOKOSA-N	317.349	0.486	0	40	DCAB	
CN[C@H]1CC2(CCN(C(=O)c3cc[nH]n3)CC2)OC[C@]1(C)O	257254231	KCHAHNNUVIRRMP-JSGCOSHPSA-N	308.382	0.144	0	40	DCAB	
Cc1nc(O)cc([C@H]2COCCN2C(=O)CCn2ccnc2)n1	257268107	MKGQHBFMKUIICB-CYBMUJFWSA-N	317.349	0.677	0	40	DCAB	
O=C(CN1CCN(C[C@H](O)c2ccco2)CC1)NC1CCCC1	85436884	QWSDYYYZLDSRDZ-HNNXBMFYSA-N	321.421	0.989	0	40	DCAB	
CCCC(=O)N1C[C@H]2OC[C@@H](CNC(=O)c3ccnn3C)[C@H]2C1	575406618	ZFBBMXMBMTUFMI-YRGRVCCFSA-N	320.393	0.423	0	40	DCAB	
CC(=O)N1CCC(CNCC2CCN(C[C@@H](C)O)CC2)CC1	69779906	BPYQDHZFZMMUEK-CQSZACIVSA-N	311.470	0.927	0	40	DCAB	
COc1ncnc2c1N[C@H](C)c1c(n(C)c(=O)n(C)c1=O)S2	12390396	AOSRZRMYKBTFAK-ZCFIWIBFSA-N	321.362	0.520	0	40	DCAB	
CC(C)C[C@H](NC(=O)CNC(=O)/C=C\c1ccco1)C(N)=O	13507372	JRGRHYPAYAJGAF-FJOGCWAESA-N	307.350	0.425	0	40	DCAB	
NC(=O)CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2	14240663	UZZVCKNCIMOMMF-UHFFFAOYSA-N	314.363	0.392	0	40	DCAB	
CCNc1nc(Oc2ccc(=O)n(C)n2)nc(N2CCCC2)n1	16887263	NRDAOYSSDAZWEF-UHFFFAOYSA-N	317.353	0.790	0	40	DCAB	
O=C(CCCCC(=O)OC[C@H]1COCO1)OC[C@@H]1COCO1	17859741	PDBQHEUFMAUYIW-TXEJJXNPSA-N	318.322	0.379	0	40	DCAB	
O=C(Cc1ccccn1)N1CCN(C[C@H](O)C(F)(F)F)CC1	162091289	ZUFYWIDEOYETKL-LBPRGKRZSA-N	317.311	0.692	0	40	DCAB	
O=C1OCC[C@@H]1N1CCC[C@H](NS(=O)(=O)c2ccccc2)C1	106658835	OVBGOUGUAPKXHG-JSGCOSHPSA-N	324.402	0.745	0	40	DCAB	
CC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](C)C(=O)O)ccc21	2928245	FSNZTAFAGRWNDT-QMMMGPOBSA-N	312.347	0.347	0	40	DCAB	
Cc1cc(O)ccc1NC(=O)C[C@@H](C(=O)O)N1CCN(C)CC1	22809356	JDCZFYARDXIQHQ-AWEZNQCLSA-N	321.377	0.730	0	40	DCAB	
Cc1cc(N2CCO[C@@H](C(=O)NC3CC3)C2)n2nc(C)cc2n1	1888854248	OVFBZTUTKJRJGB-CYBMUJFWSA-N	315.377	0.830	0	40	DCAB	
CC[C@H](C)N(CC(=O)O)S(=O)(=O)c1cncc(OC)c1	281864213	NBQXQIYXACUQSO-VIFPVBQESA-N	302.352	0.964	0	40	DCAB	
CC1(C)Cn2c(nc(=O)c3c2NC(=O)[C@]3(O)C(F)(F)F)S1	4745726	AEUVBEZASWOHMD-JTQLQIEISA-N	321.280	0.830	0	40	DCAB	
COc1nc(CNS(=O)(=O)c2ccccc2)nc(OC)n1	575605492	BHGSPOWYQCBCFV-UHFFFAOYSA-N	310.335	0.367	0	40	DCAB	
Cc1cc(SCC(=O)N[C@H]2CCS(=O)(=O)C2)nc(C)n1	32782344	PKXLTINUVQXVMY-JTQLQIEISA-N	315.420	0.489	0	40	DCAB	
CCc1noc(CN2CCC[C@@H](c3cc(C(N)=O)[nH]n3)C2)n1	78900169	WGBMZAOPESAEEG-SECBINFHSA-N	304.354	0.834	0	40	DCAB	
CC(C)[C@H](CNC(=O)CNC(=O)C(C)(C)C)N1CCOCC1	42028571	IBSAJBPUBDATIQ-ZDUSSCGKSA-N	313.442	0.622	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NCCc1ccccc1	23141962	ZNMWEFKIOYJVQJ-UHFFFAOYSA-N	301.346	0.663	0	40	DCAB	
O=C(O)/C=C\C(=O)NCCCCCCNC(=O)/C=C\C(=O)O	100037758	WPUBWLUSKQXZNQ-SFECMWDFSA-N	312.322	0.061	0	40	DCAB	
Cc1noc(C2CCN(C(=O)CN3CSCC3=O)CC2)n1	71822686	RFNWVTSWHMZMRD-UHFFFAOYSA-N	310.379	0.617	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc(=O)n(CC(=O)c2ccn(C)c2)c1	25255234	AYWKBFHVLODQFM-UHFFFAOYSA-N	323.374	0.320	0	40	DCAB	
Cn1cc(CCC(=O)N2CCC(N3CCNC3=O)CC2)cn1	55786949	XGDZPRBSVAJQKC-UHFFFAOYSA-N	305.382	0.369	0	40	DCAB	
CC(=O)N1CCN([C@H]2CN(Cc3cc(C)no3)C[C@@H]2C)CC1	107354843	JPUCDDWRABFHSB-LRDDRELGSA-N	306.410	0.967	0	40	DCAB	
O=C(O)c1cccc(NC(=O)[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)O)c1	102250814	GHYJXCXAMYPBLP-BJDJZHNGSA-N	303.270	0.978	0	40	DCAB	
Cc1nccc(C(=O)NCCNC(=O)COc2ccccc2)n1	58159452	VMHRHSDETQJYDB-UHFFFAOYSA-N	314.345	0.710	0	40	DCAB	
CN(Cc1ccco1)C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O	44892952	BGYOQMNWBNNLJJ-VOTSOKGWSA-N	303.318	0.349	0	40	DCAB	
O=C(O)COCC(=O)NCc1cnn(Cc2ccccc2)c1	44980422	PFNLIQWIOMOPOG-UHFFFAOYSA-N	303.318	0.649	0	40	DCAB	
COCCCNC(=O)Cn1c(-c2ccccc2C)noc1=O	58378420	GLIHLLBEFWZRMK-UHFFFAOYSA-N	305.334	0.964	0	40	DCAB	
NC(=O)c1ccc(S(=O)(=O)NCCN2CCCCC2)cc1	48309851	KXFJYIAMDQCCLR-UHFFFAOYSA-N	311.407	0.550	0	40	DCAB	
Cc1ccnc2nc(C(=O)NN3C(=O)c4ccccc4C3=O)nn12	3430652	ZHBIFIXZWSBPEC-UHFFFAOYSA-N	322.284	0.374	0	40	DCAB	
Cc1ccc(NCCNC(=O)c2c(C)nn3cccnc23)nn1	69807706	PCBLGMVDZQTLPX-UHFFFAOYSA-N	311.349	0.978	0	40	DCAB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1csnn1)n2C	48876142	RBUBVKARDLFUNY-UHFFFAOYSA-N	306.351	0.742	0	40	DCAB	
COc1ccccc1OCCC(=O)OCc1nc(N)nc(N)n1	14248473	XVLYDERQLFXDRB-UHFFFAOYSA-N	319.321	0.557	0	40	DCAB	
Cn1cc(NC(=O)CCCc2ccccn2)c(=O)n(C)c1=O	96418362	HICZLUHRTXHIRG-UHFFFAOYSA-N	302.334	0.440	0	40	DCAB	
COCCNC(=O)CN(c1cccc(F)c1)S(C)(=O)=O	24606089	FDWZOAUIGTWERT-UHFFFAOYSA-N	304.343	0.354	0	40	DCAB	
CC(C)NC(=O)C1CCN([C@H](C)C(=O)N2CCOCC2)CC1	69348838	TVWWOBRNOJSEKY-CYBMUJFWSA-N	311.426	0.470	0	40	DCAB	
O=C(CN1C(=O)CNC1=O)N1CCC[C@H](c2nccs2)C1	171722281	XECQGKBGQGFRTI-VIFPVBQESA-N	308.363	0.401	0	40	DCAB	
CCOCCN1CCN([C@@H](C)C(=O)Nc2cc(C)on2)CC1	69656112	WZTLUTIEYYEAKU-ZDUSSCGKSA-N	310.398	0.964	0	40	DCAB	
CC(C)Cc1noc(CN(CCO)CCN2CCOCC2)n1	72313460	AGGBKTOYSWHLAQ-UHFFFAOYSA-N	312.414	0.395	0	40	DCAB	
CCN(C[C@H]1CN(CCn2cncn2)CCO1)c1cccnn1	84774635	RONWTKCEMYFJRW-CQSZACIVSA-N	317.397	0.295	0	40	DCAB	
CN(CC(=O)N1CCN(C2CC2)CC1)c1ncnc2nc[nH]c12	95956204	YLCWDXXIZMFUGI-UHFFFAOYSA-N	315.381	0.096	0	40	DCAB	
CNC(=O)[C@]1(C)CN(S(=O)(=O)c2ccc(F)cc2)CCO1	72379503	IRHQSOJQAAQSJZ-ZDUSSCGKSA-N	316.354	0.351	0	40	DCAB	
O=C(CCc1nc2ncc(Br)cc2[nH]1)NCCO	79493417	ICUGLNPNZHVWEI-UHFFFAOYSA-N	313.155	0.762	0	40	DCAB	
Cc1nscc1C(=O)NCCNC(=O)c1cc(C)n(C)n1	72243090	JBRZLXOMIUQDGQ-UHFFFAOYSA-N	307.379	0.653	0	40	DCAB	
Cc1nc(C)c(CCC(=O)N[C@H]2CNCCC2(F)F)c(O)n1	566210622	BLGYPYXKKDYMMN-NSHDSACASA-N	314.336	0.845	0	40	DCAB	
Cc1nc(C(=O)N2CC3(CCNCC3)C[C@H]2C)c(=O)[nH]c1C	567661900	ONRCBPQTDSTBLK-SNVBAGLBSA-N	304.394	0.991	0	40	DCAB	
CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(CC3CCCCC3)C2)C1=O	225381051	VYQLMCKRTXXCBI-KGLIPLIRSA-N	321.421	0.055	0	40	DCAB	biogenic,in-vitro
CC(=O)N1CC2(CCN(C(=O)c3ccc[nH]3)CC2)C[C@H]1C(=O)O	96268490	YAPYTDPXQHRTSR-ZDUSSCGKSA-N	319.361	0.943	0	40	DCAB	
CN1CCN([C@@H]2COC3(CCN(C(=O)N(C)C)CC3)C2)CC1	96048873	DHGDBTBVUPYSQO-AWEZNQCLSA-N	310.442	0.539	0	40	DCAB	
CN(C)C(=O)CN1C[C@@H]2CN(Cc3ccsc3)C[C@@H]2C1=O	96245046	XSCLFBPVWOJZML-STQMWFEESA-N	307.419	0.727	0	40	DCAB	
CCN1CCN(C(=O)c2ccccc2-n2nnnc2C)CC1	95480590	PGWKFLKRATWGSY-UHFFFAOYSA-N	300.366	0.748	0	40	DCAB	
Cc1n[nH]c(C)c1CC(=O)N1CCO[C@@H](c2nccnc2N)C1	257263280	LPCMOUVIQAJVJS-GFCCVEGCSA-N	316.365	0.541	0	40	DCAB	
NC(=O)CN1CCCC[C@@H]2[C@H]1CCCN2C(=O)c1cc[nH]n1	257243125	IFOKHRIUKHSRKQ-CHWSQXEVSA-N	305.382	0.354	0	40	DCAB	
Cc1nc(CC(=O)N2CCN(C)[C@@H](C(=O)N(C)C)C2)cs1	257341014	ZILXOSCVTMYFIW-GFCCVEGCSA-N	310.423	0.225	0	40	DCAB	
O=C(NCc1nnc2n1CCC2)c1cccnc1-n1cncn1	43689433	DQJGBRNHSJAGGZ-UHFFFAOYSA-N	310.321	0.130	0	40	DCAB	
COc1ccccc1[C@H](CNC(=O)CN1C(=O)CCC1=O)OC	96384488	UICQFKCMRCKNKP-ZDUSSCGKSA-N	320.345	0.648	0	40	DCAB	
O=S1(=O)CC[C@H](N(Cc2cccc(F)c2)C[C@H](O)CO)C1	575421068	MWOFRYNDGRNGOG-KBPBESRZSA-N	317.382	0.168	0	40	DCAB	
CN1C[C@@H](COCC2CC2)[C@]2(CCN(C(=O)C3CC(O)C3)C2)C1	585102686	FYGHOSNPIQWDJI-VLWBHCEFSA-N	322.449	0.964	0	40	DCAB	
COCC(=O)N1CCn2cc(CC(=O)NC3CCC3)nc2[C@H]1C	585098701	XPOPSSMEZNFYRD-LLVKDONJSA-N	320.393	0.644	0	40	DCAB	
Cc1cccnc1CN1CCOC[C@](O)(CC(=O)N(C)C)C1	585278800	GOWBVXFXOMPCSZ-INIZCTEOSA-N	307.394	0.432	0	40	DCAB	
O=S1(=O)CC[C@@H](NCCNC(=S)Nc2ccccc2)C1	12139545	SMCFIPIZZSNIJQ-GFCCVEGCSA-N	313.448	0.750	0	40	DCAB	
CN(C)c1nc(CNC(=O)[C@@H]2CCOC2)nc(N2CCCC2)n1	575607690	VVEDFQOTZIHLAX-LLVKDONJSA-N	320.397	0.191	0	40	DCAB	
Cn1cc(-c2noc(CNC(=O)NC[C@@H]3CCCO3)n2)cn1	575608758	VCSNAQWMIIPBMG-JTQLQIEISA-N	306.326	0.448	0	40	DCAB	
CN1C(=O)[C@@H]2[C@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	33821665	DCRBRVDUGWUHLR-KOFHJDLBSA-N	311.341	0.543	0	40	DCAB	
Cc1cc(CN2CCN(C(=O)CN3CCSC3=O)CC2)on1	40475622	GOGUXFRJHHWYFD-UHFFFAOYSA-N	324.406	0.796	0	40	DCAB	
Cc1nnnn1[C@@H](Cc1cccc(F)c1)C(=O)N1CCOCC1	40540060	XUZTWUQAAJGEIA-AWEZNQCLSA-N	319.340	0.763	0	40	DCAB	
CS(=O)(=O)N1CCCC[C@H]1C(=O)NCCc1cccnc1	40510481	OIWPROONIJBERV-ZDUSSCGKSA-N	311.407	0.554	0	40	DCAB	
Nc1nc2ccc(OC[C@@H](O)CN3CCCCC3)cc2[n+](=O)[nH]1	104281462	TVYCJMRRCIKYPB-NSHDSACASA-N	320.373	0.285	0	40	DCAB	
O=C(NCCNc1ncccn1)[C@@H]1CC(=O)N(CC2CC2)C1	47105041	HKNLWEXNYPKESB-GFCCVEGCSA-N	303.366	0.263	0	40	DCAB	
Cc1cccc(N2CCN([C@H]3CS(=O)(=O)C[C@H]3O)CC2)c1	37489146	JXSSBYGSLHGAOA-LSDHHAIUSA-N	310.419	0.275	0	40	DCAB	
COC[C@]1(CNC(=O)c2cccc(OC)c2)C[C@H](O)[C@H](O)C1	107283882	YECYNAUCGYBIQY-FOLVSLTJSA-N	309.362	0.573	0	40	DCAB	biogenic,in-vitro
CNS(=O)(=O)c1cc(C(=O)N(C)Cc2ccncc2)n(C)c1	47632321	LETZZGBMBVNUBA-UHFFFAOYSA-N	322.390	0.600	0	40	DCAB	
Nc1ccccc1C1=NC(=O)[C@@]2(CC(c3ccccc3)=NN2)NN1	12528116	CSWLGVDYAMAPIU-QGZVFWFLSA-N	320.356	0.744	0	40	DCAB	
COc1ccccc1NC(=O)C[C@@H](C(=O)O)N1CCN(C)CC1	22788904	YXFYMBOSHSRVJE-ZDUSSCGKSA-N	321.377	0.724	0	40	DCAB	
COc1ccc(S(=O)(=O)NCc2ccco2)cc1C(N)=O	26744193	IRROMWBIDDBLAF-UHFFFAOYSA-N	310.331	0.866	0	40	DCAB	
CCCn1nc(C(=O)NC2CCN(C(C)=O)CC2)ccc1=O	44870857	SMSOCGZLWDRSMF-UHFFFAOYSA-N	306.366	0.394	0	40	DCAB	
Cc1cc(CN(C)C(=O)[C@H]2CCCN2S(C)(=O)=O)no1	44916698	MVQLRJNWNFZYHO-LLVKDONJSA-N	301.368	0.365	0	40	DCAB	
CCc1ncc2c(n1)CN(C[C@@H](O)CN1CCOCC1)CC2	69878150	JYRYWEQYSJCFTB-AWEZNQCLSA-N	306.410	0.090	0	40	DCAB	
COc1ccc(NC(=O)Cn2ccc(=O)[nH]c2=O)c(OC)c1	12746369	HVRKACGYLSYRGO-UHFFFAOYSA-N	305.290	0.193	0	40	DCAB	
CNC(=O)c1cc(S(=O)(=O)NCCCOC)ccc1C	408606284	ONPAUQVSJKNKKO-UHFFFAOYSA-N	300.380	0.669	0	40	DCAB	
CCONC(=O)c1cccc(CN2CCS(=O)(=O)CC2)c1	64354428	ZZGNNOLDTLSRSH-UHFFFAOYSA-N	312.391	0.598	0	40	DCAB	
CC(C)c1nnc2n1C[C@@H](NC(=O)CN1CSCC1=O)CC2	65539105	RTULNLRWEQCUGL-JTQLQIEISA-N	323.422	0.365	0	40	DCAB	
Cc1c(Cl)cccc1NC(=O)CN1C[C@@H](O)C[C@@H]1C(N)=O	65606261	URPOOMMUFZIEAC-JOYOIKCWSA-N	311.769	0.507	0	40	DCAB	
Cc1cn2c(n1)CC[C@H](NS(=O)(=O)c1c(C)nn(C)c1C)C2	90168739	DUICLIVZXBLDJI-LBPRGKRZSA-N	323.422	0.835	0	40	DCAB	
CS(=O)(=O)CC[C@H]1NC(=O)N(CC(=O)c2ccccc2)C1=O	8036330	MWCJGYJQENILCP-LLVKDONJSA-N	324.358	0.224	0	40	DCAB	
Cc1noc([C@H](C)N2CCN(C[C@@H](O)Cn3cccn3)CC2)n1	69697297	VZCLZHRWAZZPIE-GXTWGEPZSA-N	320.397	0.314	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1cnn(Cc2ccccc2)c1	17637748	TWSQFVJDTFUZHO-AWEZNQCLSA-N	319.386	0.848	0	40	DCAB	
O=C(CN1CCS(=O)(=O)CC1)N1CC[C@@H](c2ccccc2)C1	71844150	HNJCXOHUKXNPGJ-OAHLLOKOSA-N	322.430	0.733	0	40	DCAB	
COCCc1noc(CN2CCC[C@@H](Cn3cncn3)C2)n1	71875109	IHMRGXLDXPBIQO-GFCCVEGCSA-N	306.370	0.762	0	40	DCAB	
NS(=O)(=O)CCNC(=O)c1cccn1Cc1cccs1	84425289	SBPNXPSQCSNTNZ-UHFFFAOYSA-N	313.404	0.616	0	40	DCAB	
COC(=O)Cn1ncc2c(N(C)Cc3ncc[nH]3)ncnc21	95398673	ZDMQQWRQLBBAFU-UHFFFAOYSA-N	301.310	0.359	0	40	DCAB	
Cc1noc([C@@H]2CCCN(C(=O)[C@@H](C)NS(C)(=O)=O)C2)n1	95955364	DSCZCODDMATLSJ-PSASIEDQSA-N	316.383	0.022	0	40	DCAB	
Cc1ccc(CC(=O)N2CCN([C@H]3CCNC3=O)CC2)cc1	89632178	ANMARJAOIVQAFS-HNNXBMFYSA-N	301.390	0.570	0	40	DCAB	
FC(F)(F)c1nnc2n1CCN(c1ccc3nnnn3n1)C2	524733104	UUTISFSVJSHDOI-UHFFFAOYSA-N	311.231	0.150	0	40	DCAB	
C[C@]1(C(=O)N2CCOCC2)CN(Cc2cccnc2)CCO1	72379448	AGDVRBSZJKMIPN-MRXNPFEDSA-N	305.378	0.531	0	40	DCAB	
CCOC(=O)C1CCN(C(=O)c2nn(C)cc2C(=O)O)CC1	36615406	YOPFEAYXHIQGNW-UHFFFAOYSA-N	309.322	0.534	0	40	DCAB	
CCN1CCN(CC(=O)O[C@H]2CCC[C@H](OC)C2)C(=O)C1=O	78442304	FUSAQYBSUVPNIX-RYUDHWBXSA-N	312.366	0.178	0	40	DCAB	
CCOC(=O)C(=O)Nc1cccc(N2CCCS2(=O)=O)c1	36079067	AFWQQUHGKJVVDS-UHFFFAOYSA-N	312.347	0.728	0	40	DCAB	
O=C(c1cncnc1)N1CCC[C@@H](c2cc(CCO)[nH]n2)C1	72364071	VUIQCAMQMJVLMU-LLVKDONJSA-N	301.350	0.754	0	40	DCAB	
Cc1cccn(CC(=O)NC[C@H]2CN(CC(C)C)CCO2)c1=O	96455272	JOXGBPKRQVKWNL-HNNXBMFYSA-N	321.421	0.630	0	40	DCAB	
COc1cccc([C@H]2CC(=O)N(C3CCNCC3)CC(=O)N2)c1	91689961	YCNFERCBEOSIQK-OAHLLOKOSA-N	317.389	0.837	0	40	DCAB	
CCN1C[C@]2(CC1=O)CN(C(C)=O)CCN(C(=O)N(C)C)C2	96143493	QQWJOEIXPAIORC-OAHLLOKOSA-N	310.398	0.071	0	40	DCAB	
CNC(=O)[C@H]1C[C@@H]2CN(C(=O)CCc3ccccc3)C[C@@H]2N1C	96182552	GAYFTFYNVLPDMN-OAGGEKHMSA-N	315.417	0.896	0	40	DCAB	
CCS(=O)(=O)N1C[C@@H]2CN(Cc3ccco3)CCO[C@@H]2C1	96108164	PPZRSEDHTJGYJV-GXTWGEPZSA-N	314.407	0.762	0	40	DCAB	
Cn1cc(CN2CC[C@@H]3[C@@H]2CCN3C(=O)[C@H]2CCOC2)cn1	96063998	ORPHJZRNNHQOGY-SOUVJXGZSA-N	304.394	0.632	0	40	DCAB	
CN1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@H]2C(=O)NCc1ccccc1	96251083	RNHUMOCSEBQDNX-RBSFLKMASA-N	322.430	0.668	0	40	DCAB	
CNC(=O)[C@@H]1CN(Cc2cc3ccccc3[nH]2)CCN1C(C)=O	257295383	QYBZJHROQBXKAT-INIZCTEOSA-N	314.389	0.947	0	40	DCAB	
CN(C)S(=O)(=O)[C@@H]1CCCN(c2cnc(C(=O)O)cn2)C1	263414255	NJTJDSZYVJIVEW-SECBINFHSA-N	314.367	0.035	0	40	DCAB	
O=C(CN1CCN(C[C@H](O)C2CC2)CC1)Nc1cccnc1	85436869	ZMZVOVMYSCJSJJ-HNNXBMFYSA-N	304.394	0.409	0	40	DCAB	
CC(=O)c1cccc(S(=O)(=O)N2CC(n3nccn3)C2)c1	888107011	ISNSBLYCAIFEOM-UHFFFAOYSA-N	306.347	0.726	0	40	DCAB	
COC(=O)C1=NN(N=O)[C@H]2C(=O)N(c3cccc(C)c3)C(=O)[C@@H]12	5069242	UZPWBSVAGQUZSZ-GXSJLCMTSA-N	316.273	0.379	0	40	DCAB	
O=C(O)[C@@H]1CCCN1S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1	11691475	IZEAOCKBKFHULV-JTQLQIEISA-N	311.319	0.094	0	40	DCAB	
OCCN1CCN(CCN2CCn3c2nc2ccccc23)CC1	19359908	CHRCZGCNPWLYKL-UHFFFAOYSA-N	315.421	0.466	0	40	DCAB	
COc1cc(/C=c2\sc3n(c2=O)CCN=3)cc(OC)c1OC	5553041	WSSHQMIFHCIUQR-WQLSENKSSA-N	320.370	0.398	0	40	DCAB	
Cc1nccc(C(=O)N2CCO[C@]3(CCCCN(C)C3=O)C2)n1	2037978456	XGYNKFMJLYAHRN-MRXNPFEDSA-N	318.377	0.639	0	40	DCAB	
COCCCN1CCO[C@H]2CN(C(=O)CCn3cccn3)C[C@@H]21	2056223602	VSUZXFISGWPJLD-GJZGRUSLSA-N	322.409	0.221	0	40	DCAB	
COc1cc(C(=O)N2C[C@H]3CN(CC4CC4)C(=O)[C@H]3C2)on1	2055772326	XCQMVWPMPIEZNU-MNOVXSKESA-N	305.334	0.624	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCCCn2ncccc2=O)cc1	23241939	HZBMPLSXOUGPMX-UHFFFAOYSA-N	307.375	0.920	0	40	DCAB	
COc1cc(C(=O)NCCCNC(C)=O)cc2c1OCCO2	31242531	IJEUVINMAOHJRM-UHFFFAOYSA-N	308.334	0.722	0	40	DCAB	
Cc1ccc(-c2nnn(Cc3nc(N)nc(N(C)C)n3)n2)cc1	31649181	CHXNJJLMQZYPQI-UHFFFAOYSA-N	311.353	0.530	0	40	DCAB	
COc1cc([C@@H]2C=C(C(=O)O)Nc3ncnn32)cc(OC)c1O	101347852	XEWVWPVQDVYJPC-VIFPVBQESA-N	318.289	0.984	0	40	DCAB	
Cn1nc(C(=O)NCc2ccccc2Cn2ccnc2)ccc1=O	32313473	PJYRBJWXGQXXEM-UHFFFAOYSA-N	323.356	0.955	0	40	DCAB	
O=S(=O)(N1CCCC1)N1CCN(Cc2cscn2)CC1	32777733	YGNAIWHTNUGOJA-UHFFFAOYSA-N	316.452	0.601	0	40	DCAB	
COCc1ccc(C(=O)N2CCC3(CC2)NC(=O)NC3=O)cc1	21473796	PLDYQGDASWSIST-UHFFFAOYSA-N	317.345	0.647	0	40	DCAB	
C[C@H]1CN(C)C[C@@H]1NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2	76058319	SYWQYRYUWNNCBH-HZMBPMFUSA-N	323.418	0.800	0	40	DCAB	
CC(=O)NCCNC(=O)[C@H](NC(=O)c1ccc(F)cc1)C(C)C	8184481	QEBGDLKAEOFQCU-CQSZACIVSA-N	323.368	0.832	0	40	DCAB	
Cn1c(=O)c2cc(C(=O)Nc3ccccn3)cnc2n(C)c1=O	22529652	PSGSHKSOMVGDLO-UHFFFAOYSA-N	311.301	0.280	0	40	DCAB	
Cn1cc(/C=C/C(=O)N2CCC[C@H](c3cc(=O)[nH]cn3)C2)cn1	23310730	LQSJHCNLCKOCRK-IHVVCDCBSA-N	313.361	0.923	0	40	DCAB	
Cn1ncc2c(=O)n(C[C@@H](O)COCc3ccccc3)cnc21	42757789	LUEFDMXOCKGYBV-CYBMUJFWSA-N	314.345	0.708	0	40	DCAB	
C[C@@H]1CN([C@H](C)CNC(=O)NCCc2cnn(C)c2)C[C@@H](C)O1	106100875	ZWOSCXNMWZCCPZ-MGPQQGTHSA-N	323.441	0.760	0	40	DCAB	
CCS(=O)(=O)N(C)CC(=O)Nc1cccc(NC(C)=O)c1	53667496	XRBKCKDRDCTPJB-UHFFFAOYSA-N	313.379	0.865	0	40	DCAB	
O=C(N[C@]1(C(=O)O)CCSC1)[C@H]1COc2ccccc2O1	43503657	DSQHOEUAIARHHO-BXUZGUMPSA-N	309.343	0.903	0	40	DCAB	
CC(=O)NCc1ccc(S(=O)(=O)Nc2nonc2C)cc1	28048135	QIJUGOPXDJMEFY-UHFFFAOYSA-N	310.335	0.815	0	40	DCAB	
CNC(=O)[C@H]1C[C@@H]2CN(C(=O)Cc3ccc(F)cc3)C[C@@H]2N1C	107196931	NZMODASMJYLJFZ-YUELXQCFSA-N	319.380	0.645	0	40	DCAB	
O=C(O)[C@H]1CCN(C(=O)[C@@H]2CC(=O)N(CC(F)(F)F)C2)C1	62118606	FUZLQUVRCWGHOI-JGVFFNPUSA-N	308.256	0.330	0	40	DCAB	
O=C(CN1C(=O)NC2(CCOCC2)C1=O)Nc1cccc(F)c1	57947857	OISYFLUPAMDTBX-UHFFFAOYSA-N	321.308	0.865	0	40	DCAB	
C[C@H]1CCCCN1S(=O)(=O)NCCCN1CCOCC1	58365900	ZOYSSRDVERWGNF-ZDUSSCGKSA-N	305.444	0.418	0	40	DCAB	
NS(=O)(=O)NC[C@@H]1CCCN(CCc2cccs2)C1	69660900	CLWJFHPNAHLBDQ-NSHDSACASA-N	303.453	0.796	0	40	DCAB	
Cn1cc([C@@H]2CCCN2CC(=O)N[C@@H]2CCCCNC2=O)cn1	69631974	BEEAVARTTSRJEE-KGLIPLIRSA-N	319.409	0.342	0	40	DCAB	
Cn1cc([C@@H]2C[C@H]2C(=O)N2CCN(CC(C)(C)O)CC2)cn1	69844772	ZBRQCBHYTWMNIG-UONOGXRCSA-N	306.410	0.439	0	40	DCAB	
O=C1C[C@H](NC(=O)N2CCOCC2)CN1Cc1ccccc1	71856572	GOMRPTQFYYXTOG-AWEZNQCLSA-N	303.362	0.829	0	40	DCAB	
C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)c1cnc2n(c1=O)CCS2	71830209	RDXCSXDXKKSYLL-BDAKNGLRSA-N	322.390	0.075	0	40	DCAB	
CN(C1CCCCC1)S(=O)(=O)N1CCCC[C@@H]1C(N)=O	96839876	ULBMDVPKHMYZNU-GFCCVEGCSA-N	303.428	0.836	0	40	DCAB	
CC(=O)N[C@H]1CCCN(C(=O)NCc2c(C)cc(C)[nH]c2=O)C1	84072730	BTTAPJBAFSNFFQ-ZDUSSCGKSA-N	320.393	0.802	0	40	DCAB	
Cc1cccc([C@@H]2C[C@@H]2C(=O)N2CC[C@]3(C2)NC(=O)NC3=O)c1	72290687	HPGAQBSVIYYDTN-GDZNZVCISA-N	313.357	0.909	0	40	DCAB	
Cc1nc(Nc2ncccn2)cc([C@H]2CCCN2C(=O)CO)n1	72360384	XSXBRLHWFAHPPF-GFCCVEGCSA-N	314.349	0.974	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H](Cc2cncc(NCCO)c2)C1	72364832	LLTHJAHARWTKCL-GFCCVEGCSA-N	313.423	0.700	0	40	DCAB	
COCCNC(=O)[C@@H]1OCC(=O)N(C)[C@@H]1c1cccc(F)c1	72241732	BCEFHZGDFRJOIQ-ZIAGYGMSSA-N	310.325	0.487	0	40	DCAB	
CC(=O)NC[C@H]1CN(c2ccc(NCCO)c(F)c2)C(=O)O1	77287089	FPAKSIHCULOSLI-NSHDSACASA-N	311.313	0.691	0	40	DCAB	in-vitro
COC(=O)c1ccc(NC(=O)C(=O)NCC[C@H](O)C2CC2)cc1	77108442	GNDKVHCTDYPSTA-ZDUSSCGKSA-N	320.345	0.689	0	40	DCAB	
CSCC[C@H](N)C(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	135634429	ZMSKGTWYKHTIRQ-XQQFMLRXSA-N	321.446	0.874	0	40	DCAB	
COc1ccc(C[C@H](C(=O)O)N2CCN(C)CC2)c(OC)c1	225148322	PJMSGCOPFNGALY-CQSZACIVSA-N	308.378	0.947	0	40	DCAB	
O=C([C@@H](Cc1ccccc1)n1cnnn1)N1CCc2[nH]cnc2C1	96150083	LFMULHJIVKTUAY-OAHLLOKOSA-N	323.360	0.765	0	40	DCAB	
CN(C)[C@@H]1CCN(Cc2cnn(C)c2)[C@H]1Cc1cnn(C)c1	96061712	XGWKXLBVMODONC-CVEARBPZSA-N	302.426	0.901	0	40	DCAB	
Cc1ccc(N2CC3(C[C@@H](OCC(=O)N(C)C)CCO3)C2)nn1	247995410	MNZOHHCEUROQQI-ZDUSSCGKSA-N	320.393	0.628	0	40	DCAB	
COCCC(=O)N1C[C@@H](O)[C@H](N(C)Cc2ccc(OC)cc2)C1	257306214	STICBSXWEHOVRZ-HZPDHXFCSA-N	322.405	0.735	0	40	DCAB	
Cc1cn(C)c([C@@H]2CCN(C(=O)Cn3nc(C)ccc3=O)C2)n1	257208830	BNTDTZDWLZYNMQ-CYBMUJFWSA-N	315.377	0.610	0	40	DCAB	
CC(C)CC(=O)N[C@@H](CC(N)=O)C(=O)N1CCS[C@H](C)C1	390835431	GWBHOMGPKMYLCZ-MNOVXSKESA-N	315.439	0.357	0	40	DCAB	
O=C1N[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1c[nH]c2ccccc12	575421138	IGRCORFRKHCRMO-KGLIPLIRSA-N	319.386	0.901	0	40	DCAB	
CC(C)c1ccc2cc(C(=O)NC(C(N)=O)C(N)=O)[nH]c2c1	45341473	QLDGTOFVQPALHS-UHFFFAOYSA-N	302.334	0.360	0	40	DCAB	
NC(=O)N1CCC(C(=O)NCc2ccc3c(c2)OCCO3)CC1	50034872	MPGGQPCVTRLVOR-UHFFFAOYSA-N	319.361	0.865	0	40	DCAB	
CC(=O)N1CCC[C@]1(CO)CC(=O)Nc1c(C)nn(C)c1C	1615086813	KTFVBHIHTAZNIC-OAHLLOKOSA-N	308.382	0.739	0	40	DCAB	
C[C@H](Sc1nc2ccccc2c(=O)[nH]1)C(=O)NCC(=O)O	11867343	VGVQPTARJMMAPZ-ZETCQYMHSA-N	307.331	0.605	0	40	DCAB	
CCNS(=O)(=O)c1ccc(C)c(C(=O)NCCOC)c1	17321700	ADAQHGDMEZQVRD-UHFFFAOYSA-N	300.380	0.669	0	40	DCAB	
Cc1noc(C)c1C(=O)N1CCC[C@H](NC(=O)CN(C)C)CC1	19745562	FKGRBEKHGKBBAQ-ZDUSSCGKSA-N	322.409	0.964	0	40	DCAB	
COCCNC(=O)CCn1cnc2c(cnn2C(C)(C)C)c1=O	13516631	DQVNFALWTIGLFT-UHFFFAOYSA-N	321.381	0.501	0	40	DCAB	
O=C([C@@H]1CN(Cc2cccc(F)c2)CCO1)N1CCOCC1	1889119378	ASVORQDQJRSKSL-HNNXBMFYSA-N	308.353	0.885	0	40	DCAB	
CS(=O)(=O)N1CCO[C@H]2CN(C(=O)Cc3ccccc3)C[C@H]21	1565542085	LFDAPBASQKOEMM-KGLIPLIRSA-N	324.402	0.100	0	40	DCAB	
CSc1ccccc1NC(=O)C(=O)NN1CCN(C)CC1	9915119	HETSBDXRGCMPFK-UHFFFAOYSA-N	308.407	0.626	0	40	DCAB	
Cn1/c(=N\C(=O)CN2C(=O)CCC2=O)sc2cc(F)ccc21	11853047	GUDGBTCYPMDVOV-JQIJEIRASA-N	321.333	0.955	0	40	DCAB	
NC(=O)C1CCN(C(=O)NCc2nnc3ccccn23)CC1	40487641	IRLRJJRGDITYOJ-UHFFFAOYSA-N	302.338	0.136	0	40	DCAB	
O=C(NCc1ccco1)NC[C@@H]([C@H]1CCOC1)N1CCOCC1	40490218	OPODGMPMPLKBQK-ZFWWWQNUSA-N	323.393	0.816	0	40	DCAB	
O=S1(=O)CC[C@@H](Nc2cc(C(F)(F)F)nc3ncnn23)C1	51282957	MOTJWIGCDNHANV-ZCFIWIBFSA-N	321.284	0.742	0	40	DCAB	
COCCN1CCC[C@H]1CNC(=O)N1CC[C@H](N2CC=CC2)C1	101387991	COWAKUPMGRTIFD-HOTGVXAUSA-N	322.453	0.753	0	40	DCAB	
CC(=O)N1CCc2cc(C(=O)NCCNC(=O)C3CC3)ccc21	32201894	KRNFPJLZACJIDE-UHFFFAOYSA-N	315.373	0.852	0	40	DCAB	
COCCN(C)CCNC(=O)Cn1cnc2ccccc2c1=O	69594554	NKDZEGDQZYKXLT-UHFFFAOYSA-N	318.377	0.091	0	40	DCAB	
CC1(C)NC(=O)N(CCS(=O)(=O)Oc2ccccc2)C1=O	21558940	KGSPZHHXWJEBNJ-UHFFFAOYSA-N	312.347	0.726	0	40	DCAB	
NC(=O)c1cc([C@H]2CCCN(C(=O)C3=COCCC3)C2)n[nH]1	78901253	PPNUWMBNVOIUEB-JTQLQIEISA-N	304.350	0.909	0	40	DCAB	
Cc1sc(C(N)=O)cc1S(=O)(=O)NC[C@@H]1CCCO1	6679970	RZWBLDPIFFHHDY-QMMMGPOBSA-N	304.393	0.613	0	40	DCAB	
Cn1nc(C(=O)Nc2ccon2)cc1OCC(=O)N1CCCC1	57355325	OJBCDIUKVCLHEW-UHFFFAOYSA-N	319.321	0.662	0	40	DCAB	
Cc1ccncc1C(=O)N1CCC2(CC(NS(C)(=O)=O)C2)C1	108531946	IQDKZFGDTHWLEN-UHFFFAOYSA-N	323.418	0.934	0	40	DCAB	
CONC(=O)CN1C(=O)N[C@]2(CCCc3ccccc32)C1=O	25823855	FZXPHCDVZRQVNP-HNNXBMFYSA-N	303.318	0.448	0	40	DCAB	
COC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1ccc(OC)cc1	3306979	YJCLWSKOKBJEGH-GFCCVEGCSA-N	306.318	0.199	0	40	DCAB	
COc1cc(/C=C2/NC(=S)NC2=O)cc(OC)c1OC(C)=O	100321877	KJLUOMLRXBHKAC-RUDMXATFSA-N	322.342	0.974	0	40	DCAB	
CCOC(=O)CC[C@H](NC(=O)c1cncc(O)c1)C(=O)OCC	2267945	CSNTWDPAZCYDKX-LBPRGKRZSA-N	324.333	0.792	0	40	DCAB	biogenic
O=C(CCn1nnc2ccccc2c1=O)OC[C@@H]1CCCO1	28452996	GZFPYBFYVDENGB-NSHDSACASA-N	303.318	0.904	0	40	DCAB	
O=S(=O)(c1cccc(Cn2ccnc2)c1)N1CCOCC1	29594204	IQHKIOQGDNIGSX-UHFFFAOYSA-N	307.375	0.952	0	40	DCAB	
CN(CC(N)=O)S(=O)(=O)c1ccc(Br)cc1	16186732	DOVXCLRAMKJIAQ-UHFFFAOYSA-N	307.169	0.555	0	40	DCAB	
O=S(=O)(CCNC[C@H]1CN(C2CC2)CCO1)c1ccccc1	69814130	GQYDDKUEWAZPKX-HNNXBMFYSA-N	324.446	0.913	0	40	DCAB	
COc1c(CNCC(C)(C)N2CCN(C)CC2)c(C)nn1C	65517631	CEJAUXOXAMPMDY-UHFFFAOYSA-N	309.458	0.853	0	40	DCAB	
CCOC(=O)NCCNC(=O)CCNC(=O)OC(C)(C)C	65575658	QCMGYMWOXHWLBX-UHFFFAOYSA-N	303.359	0.764	0	40	DCAB	
COc1ccc(N(CC(=O)N(C)C)S(C)(=O)=O)cc1OC	22273445	WQBONQKNAKNZHM-UHFFFAOYSA-N	316.379	0.558	0	40	DCAB	
CNC(=O)C1(NC(=O)[C@H](C)NC(=O)c2ccco2)CCCCC1	95369215	IFIQPRLGJHZFLH-NSHDSACASA-N	321.377	0.963	0	40	DCAB	
C[C@H]1CN(C[C@H](O)Cn2cnc3sccc3c2=O)C[C@@H](C)O1	71825077	GSTXRNABKYSWEI-TUAOUCFPSA-N	323.418	0.928	0	40	DCAB	
O=C(CN1CCC[C@H](O)C1)N1CCN(c2ccccn2)CC1	71874804	JULSMHNYYGPZJM-AWEZNQCLSA-N	304.394	0.187	0	40	DCAB	
CC[C@H](C)C(=O)NCC(=O)NC1CN(C(=O)OC(C)(C)C)C1	71911393	DBXQSJZXYJYYSQ-JTQLQIEISA-N	313.398	0.884	0	40	DCAB	
CN(C)c1ncccc1C(=O)N1CCN([C@@H]2CCC[C@H]2O)CC1	72269158	WLWSVVMSARVGGI-HUUCEWRRSA-N	318.421	0.819	0	40	DCAB	
O=C1NC(=O)[C@H](CCC(=O)N2CCC[C@H](c3nccs3)C2)N1	72273463	ILTQQNPZSCIRSI-UWVGGRQHSA-N	322.390	0.837	0	40	DCAB	
CN1CCN(C[C@H](O)CN(C)C(=O)CC2=CCCCC2)CC1	89382640	KEAIFESUPWMBPB-MRXNPFEDSA-N	309.454	0.944	0	40	DCAB	
COc1cc(CCC(=O)O)c(S(=O)(=O)N(C)C)cc1OC	62709966	MUYHQELKAREGQD-UHFFFAOYSA-N	317.363	0.971	0	40	DCAB	
CN(Cc1ccc2c(c1)OCO2)C(=O)NCCN1CCOCC1	42952008	ZRAIUBDWLVSYBG-UHFFFAOYSA-N	321.377	0.889	0	40	DCAB	
O=C1C[C@H](N[C@@H]2CCS(=O)(=O)C2)C(=O)N1c1ccccc1	36853106	WBHBBEUMIDCPBF-PWSUYJOCSA-N	308.359	0.095	0	40	DCAB	
CN1CCN(c2cc(C(=O)NCc3ccnn3C)ccn2)CC1	78998796	XYTAZCHSVGYWKF-UHFFFAOYSA-N	314.393	0.497	0	40	DCAB	
CCCNS(=O)(=O)c1ccc(OCC(=O)N(C)C)c(F)c1	226686853	ZSHKKNYSHFSAQO-UHFFFAOYSA-N	318.370	0.981	0	40	DCAB	
CNC(=S)Nc1nc(N2CCCC2)cc(N2CCOCC2)n1	225878057	RZGAFCCMAGFSBN-UHFFFAOYSA-N	322.438	0.830	0	40	DCAB	
Nc1nc(N2CCC[C@@H]2C(=O)NC2CC2)cc(-n2cccn2)n1	97104414	IXRGWLAVEBDHOW-LLVKDONJSA-N	313.365	0.492	0	40	DCAB	
O=C(NCC1CC1)[C@H]1CN(c2ncccn2)C[C@H]2OCC[C@H]21	96041120	FAANPDSOCRSNNB-MELADBBJSA-N	302.378	0.844	0	40	DCAB	
Cn1ccc(NC(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)n1	96115411	ADCFKPCHLVMTEX-NSHDSACASA-N	313.317	0.499	0	40	DCAB	biogenic
CC(=O)[C@](C)(O)CN1CCN(C(=O)Cc2ccccc2F)CC1	330878937	YHYSESBGSFHOJA-QGZVFWFLSA-N	322.380	0.852	0	40	DCAB	
CCS(=O)(=O)N1CCc2c(nnn2CC2CC2)[C@@H]1COC	96060576	IDPAOAFPTYIQBX-LBPRGKRZSA-N	314.411	0.583	0	40	DCAB	
Cn1cc(N2CC3(CCN([C@H]4CCOC4)CC3)OCC2=O)cn1	96201458	NUJLVIOQLNAKFI-ZDUSSCGKSA-N	320.393	0.407	0	40	DCAB	
CNC(=O)[C@]1(C)CN(C(=O)COc2cccc(F)c2)CCO1	257311059	UHTORIPQKBTTNJ-HNNXBMFYSA-N	310.325	0.568	0	40	DCAB	
Cc1nc(C)c(C(=O)N2CCN(C)[C@@H](C(=O)N(C)C)C2)s1	257289694	PZUYOBDLWAESDM-LLVKDONJSA-N	310.423	0.604	0	40	DCAB	
CCc1cc(C(=O)NC[C@@]2(O)CCN(c3cnccn3)C2)no1	257245620	IQIYVKHAZYMVJB-HNNXBMFYSA-N	317.349	0.398	0	40	DCAB	
COC(=O)[C@@H]1C[C@@H]2[C@@H](CC[C@@H](C)N2C(=O)c2ccnn2C)O1	252508613	XPWQFYDZPXZYHD-JHEVNIALSA-N	307.350	0.744	0	40	DCAB	
O=C(C1CCNCC1)N1CCOC[C@@H]1CCc1cnccn1	257337212	YRXKQYABTVMNHV-HNNXBMFYSA-N	304.394	0.636	0	40	DCAB	
CNc1nccnc1[C@H]1CN(C(=O)c2cn(C)cn2)CCO1	257304987	SNYPVHQJRBJWRE-LLVKDONJSA-N	302.338	0.466	0	40	DCAB	
CO[C@]1(CCC(N)=O)CCCN(C(=O)c2cncnc2C)C1	585278968	XIEUGVUCUBWABC-HNNXBMFYSA-N	306.366	0.672	0	40	DCAB	
COc1cc(=O)n(C)cc1C(=O)N[C@@H]1CC[C@H]2OCCO[C@@H]2C1	253397687	FYIRRHNZUPQERG-MPKXVKKWSA-N	322.361	0.460	0	40	DCAB	
COCCN1C(=O)C[C@@H]2[C@@H]1CCN2C(=O)CCc1cncnc1	1565542429	ZFPIZCHJXBPKCX-UONOGXRCSA-N	318.377	0.257	0	40	DCAB	
CC1CC(C(=O)N2CCn3c(CN4CCCC4=O)nnc3C2)C1	1565548110	ROLWHHMFVIQNGZ-UHFFFAOYSA-N	317.393	0.789	0	40	DCAB	
CCOc1ccc(NC(=O)C[C@H](NC[C@@H](C)O)C(=O)O)cc1	5257840	FFFYTLUCYIJLLB-MFKMUULPSA-N	310.350	0.838	0	40	DCAB	
O=C(Nn1c(S)nc2ccsc2c1=O)c1csnn1	1775969092	XCNFYAPRIKMQFA-UHFFFAOYSA-N	311.373	0.982	0	40	DCAB	
COCCNC(=O)[C@@H]1CC(=O)N(c2cnn(CC(C)C)c2)C1	96192224	FMZODLVWQBUVDM-GFCCVEGCSA-N	308.382	0.655	0	40	DCAB	
Cc1nc([C@H]2CC[C@@H](O)[C@H](NS(C)(=O)=O)C2)n(C(C)C)n1	2332241514	BSWLJVPUXZFYAD-QJPTWQEYSA-N	316.427	0.714	0	40	DCAB	
CC(=O)N1CCN(C(=O)C[C@@H](C)NC(=O)c2ccccc2)CC1	40462864	QTVCWQYUZZVATI-CYBMUJFWSA-N	317.389	0.886	0	40	DCAB	
Cc1cc(CN2CCN(C(=O)[C@H]3CC(=O)N(C)C3)CC2)on1	46178469	BPQSEHCYCCENJA-LBPRGKRZSA-N	306.366	0.106	0	40	DCAB	
C[C@@H]1CN(C(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)CCO1	29902670	XKROHDLHNGWFLN-SNVBAGLBSA-N	321.308	0.890	0	40	DCAB	
COC[C@H](C)NC(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O	6047205	CDCVCODNWTVCFZ-VTWZXRTESA-N	311.382	0.638	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2CCN(CCCO)CC2)cc1C	41563963	PJSSYGOUFZXNCH-UHFFFAOYSA-N	312.435	0.992	0	40	DCAB	
COc1ccc(Cn2c(=O)c3c(ncn3C)n(C)c2=O)cc1	519367	QRQPPBPAPIHUID-UHFFFAOYSA-N	300.318	0.491	0	40	DCAB	biogenic
COCCNC(=O)[C@H]1CN(Cc2ncccc2C)[C@@H]2CCO[C@H]12	108527763	XGYVLCYQVBWRMT-NUEKZKHPSA-N	319.405	0.742	0	40	DCAB	
O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1nncs1	104050674	SVMRWIPMKGVEKH-AKEJEFCPSA-N	304.331	0.284	0	40	DCAB	
O=C(N1CCN(S(=O)(=O)c2ccccc2)CC1)n1ccnc1	12507794	RCQBDGREYASEAO-UHFFFAOYSA-N	320.374	0.858	0	40	DCAB	
CC(C)[C@@H](NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1)C(=O)O	35160004	XCOURWSHHOXCRZ-SNVBAGLBSA-N	313.335	0.244	0	40	DCAB	
Cc1ccc(N2CCC[C@H](NC[C@@H](O)Cn3cccn3)C2)nn1	108075651	FAPYZMQGWRUMMQ-LSDHHAIUSA-N	316.409	0.601	0	40	DCAB	
CCCS(=O)(=O)N1CCC[C@H]1C(=O)N[C@H](C)c1ncon1	108151783	MPLWXWQOIQKDCX-ZJUUUORDSA-N	316.383	0.451	0	40	DCAB	
CCN(CC)C(=O)CN(C#N)c1nc(SC)nc(N(C)C)n1	26803345	CBMRAVKEQREYCC-UHFFFAOYSA-N	323.426	0.815	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CCN(Cc2cccnc2)CC1	44907245	SLARLUCHOGFLTQ-UHFFFAOYSA-N	312.439	0.786	0	40	DCAB	
C[C@@H]1COCCN1C(=O)Cn1cc(Br)ccc1=O	44915707	BNWHSUFNGPWTEV-SECBINFHSA-N	315.167	0.858	0	40	DCAB	
COc1ccc(NC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cn1	17296416	NLUOLJVPHSUTKJ-VXGBXAGGSA-N	315.329	0.980	0	40	DCAB	
CCOC[C@@H](O)CN1CCN(C(=O)c2ccccc2F)CC1	69814819	AOCRKVKLKYPVRS-ZDUSSCGKSA-N	310.369	0.981	0	40	DCAB	
CN(CCNC(=O)CN1CCC(C(N)=O)CC1)c1ccccc1	69872254	AICHGWFEKHRMFC-UHFFFAOYSA-N	318.421	0.436	0	40	DCAB	
NC(=O)NC(=O)CCN1CCN(C(=O)CC2CCCCC2)CC1	65623918	HIWFBQJBDHYXFM-UHFFFAOYSA-N	324.425	0.686	0	40	DCAB	
O=C1CN(C(=O)CN2CCC(Oc3ccccc3)CC2)CCN1	71824919	WKQMMVBXBDKJNP-UHFFFAOYSA-N	317.389	0.488	0	40	DCAB	
COCCc1noc(CN2CCC[C@H](Cn3cncn3)C2)n1	71875108	IHMRGXLDXPBIQO-LBPRGKRZSA-N	306.370	0.762	0	40	DCAB	
CC(=O)NCC(=O)NCC(=O)NC1CCC(C(F)(F)F)CC1	71821484	SOECWFPDMUFGPP-UHFFFAOYSA-N	323.315	0.476	0	40	DCAB	
NC(=O)C(NC(=O)N[C@H](c1ccc(F)cc1)C1CCC1)C(N)=O	71804015	KYSQXIXASOMUES-NSHDSACASA-N	322.340	0.305	0	40	DCAB	
CCOC(=O)[C@H]1C(=O)NC[C@@]12CCN(C(=O)OC(C)(C)C)C2	95829442	ANLUMOXJLPUOJI-MEBBXXQBSA-N	312.366	0.923	0	40	DCAB	in-vitro
C[C@@H](Cn1cccn1)NC(=O)N1CCC[C@H](c2nncn2C)C1	89904347	UTWSKGHKTOJRFQ-STQMWFEESA-N	317.397	0.989	0	40	DCAB	
Cc1nc(C)n(C[C@H]2CCCCN2CCCS(N)(=O)=O)n1	75604501	ULOKSSVNZQRAKH-CYBMUJFWSA-N	315.443	0.428	0	40	DCAB	
CC(=O)N[C@H](C(=O)NC[C@@H](C)N1C[C@H](C)O[C@H](C)C1)C(C)C	32828367	TUYOCKFILANZFW-CXTNEJHOSA-N	313.442	0.761	0	40	DCAB	
CN1CC[C@H](CNS(=O)(=O)c2cccc3c2OCC3)CC1=O	521395873	NSYCHXLMIWGESH-NSHDSACASA-N	324.402	0.768	0	40	DCAB	
CCOC[C@]1(N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(C)(=O)=O	218137501	ZLVDWJIAFJGQMO-RDBSUJKOSA-N	313.375	0.660	0	40	DCAB	
COc1nccnc1O[C@@H]1CCN(C(=O)c2ncccn2)C1	225387952	KRABEKAOIUBAAU-SNVBAGLBSA-N	301.306	0.569	0	40	DCAB	
COC(=O)c1ccc(C(=O)NC[C@@H]2CCS(=O)(=O)C2)cc1	42383439	QPHNAFLDZBBEHU-JTQLQIEISA-N	311.359	0.638	0	40	DCAB	
CN(C)CC(=O)N1CC[C@]2(C[C@@H](Oc3cccnc3)CO2)C1	96072518	ATAAXPFOLVMUFV-ZBFHGGJFSA-N	305.378	0.782	0	40	DCAB	
CC(C)NC(=O)N1CCc2onc(C(=O)NCCN(C)C)c2C1	96254355	BDRABXHUBYYGPR-UHFFFAOYSA-N	323.397	0.442	0	40	DCAB	
Cc1cc(C(=O)N2CCN(Cc3nc(C4CC4)n[nH]3)CC2)on1	97373544	ZZTINJJNKRABRZ-UHFFFAOYSA-N	316.365	0.937	0	40	DCAB	
Cc1nn(C)c(C)c1C[C@@H](C)NC(=O)NCC(=O)NC(C)C	96437521	MPZFHLCNWBHDKG-SNVBAGLBSA-N	309.414	0.792	0	40	DCAB	
CN(C)C[C@@H]1CO[C@]2(CCCN(C(=O)c3ccn(C)n3)C2)C1	96075480	NGTAPJXIUFBEOZ-CZUORRHYSA-N	306.410	0.993	0	40	DCAB	
CNC(=O)[C@@H]1C[C@H]2CN(S(=O)(=O)C3CC3)C[C@H]2N1C(C)C	96054245	CQDRZIXJIQLGEX-WCFLWFBJSA-N	315.439	0.008	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@]1(CN)C(=O)O	242548818	LUQZGUCVNLEFQK-WZRBSPASSA-N	301.339	0.756	0	40	DCAB	
O=C(COc1cccc(F)c1)N1C[C@@H](O)[C@H](N2CCCC2)C1	257318439	VNXOJTADHABJEZ-HUUCEWRRSA-N	308.353	0.872	0	40	DCAB	
CN(C)Cc1ccc(C(=O)N2CCN(C)C[C@H](C(N)=O)C2)cc1	257212034	CBQLPQVLVBTCKU-HNNXBMFYSA-N	318.421	0.237	0	40	DCAB	
O=C1N[C@@H](C23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)C(=O)N2[C@H]3C[C@H]3C[C@H]12	299754594	ZHBXKHDARSBKNT-RMZAMWGASA-N	316.401	0.806	0	40	DCAB	
CCCc1nnc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@@H]32)s1	575422679	MQIACYNDUMTRSX-BQBZGAKWSA-N	302.381	0.186	0	40	DCAB	
CN(C)C(=O)CN1CCC[C@@]2(C1)CN(Cc1cncs1)C2=O	585099661	VDBWXSJNZNAZQQ-OAHLLOKOSA-N	322.434	0.656	0	40	DCAB	
NC(=O)CC1CCN(C(=O)[C@@H]2Cc3ccccc3C(=O)O2)CC1	49392043	NNIVYVIBMVSQTR-AWEZNQCLSA-N	316.357	0.882	0	40	DCAB	
Cc1ccc2c(CC(=O)NC(C(N)=O)C(N)=O)coc2c1C	55274775	HUODTPJZUBJFNO-UHFFFAOYSA-N	303.318	0.048	0	40	DCAB	
CN(C)CCOCCNS(=O)(=O)c1ccc(F)c(F)c1	96012535	ZRIVOOPIHDQSQZ-UHFFFAOYSA-N	308.350	0.821	0	40	DCAB	
CC(C)(C(=O)N1CCN(Cc2ccccn2)CC1)n1cncn1	19080910	BWHQXYRMUUPGJY-UHFFFAOYSA-N	314.393	0.753	0	40	DCAB	
COc1cccc(CN2CCO[C@@H](C(=O)N3CCOCC3)C2)c1	1889124899	JLCSTXSUOMQMSM-MRXNPFEDSA-N	320.389	0.755	0	40	DCAB	
CN(C)c1nccc(N2CCN(c3ccn4nccc4n3)CC2)n1	1889134406	CPYDIRVCDTVMOJ-UHFFFAOYSA-N	324.392	0.912	0	40	DCAB	
Cc1nn(CC(=O)N[C@@H]2CCS(=O)(=O)C2)c(C)c1Cl	27981901	PSZQGKLFBBGPMM-SECBINFHSA-N	305.787	0.457	0	40	DCAB	
O=C([C@@H]1CCCN(c2ccn3nccc3n2)C1)N1CCOCC1	2086854653	PNUWSVKMDDZQCE-CYBMUJFWSA-N	315.377	0.805	0	40	DCAB	
NS(=O)(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	100083135	MIGOWOJRJPSPJV-WTTBSCSTSA-N	318.354	0.646	0	40	DCAB	
O=C(CCN1C(=O)COc2ccccc21)N1CCC[C@H](O)C1	40472915	XXHGSGWGNIABRJ-LBPRGKRZSA-N	304.346	0.785	0	40	DCAB	
CCOC(=O)C1=C(C)NC(=O)[C@@H](C(N)=O)[C@@H]1c1ccccc1	185550	RHLQQSZYRRFVJE-CHWSQXEVSA-N	302.330	0.839	0	40	DCAB	
CC(=O)N1CCN(C(=O)[C@@H](C)OC(=O)c2cnc(C)cn2)CC1	22741866	KFMLGCSDDSBPGO-LLVKDONJSA-N	320.349	0.021	0	40	DCAB	
CN(C)CC(C)(C)CNS(=O)(=O)c1ncn(C)c1Cl	35186386	LZMODVFSGFMXMM-UHFFFAOYSA-N	308.835	0.940	0	40	DCAB	
Cc1nnc2n1CCN(C(=O)[C@@H]1CC(=O)N(C3CCCC3)C1)C2	84296972	NGAUTSQPVUKWEQ-GFCCVEGCSA-N	317.393	0.720	0	40	DCAB	
O=C(NC[C@@H]([C@@H]1CCOC1)N1CCOCC1)c1ccccn1	44911474	WFXUIMCVQWSSBG-HIFRSBDPSA-N	305.378	0.549	0	40	DCAB	
COc1ccccc1OCCNS(=O)(=O)c1cnn(C)c1	44937365	NGLVLCNHVKZBPD-UHFFFAOYSA-N	311.363	0.786	0	40	DCAB	
CCn1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cn1	27938407	KNJHMPMVQNZVIW-UHFFFAOYSA-N	308.363	0.480	0	40	DCAB	
C[C@@H](NC(=O)NC1CCN(CC(N)=O)CC1)c1ccncc1	65611058	KLZHUVIDHJQTBK-LLVKDONJSA-N	305.382	0.392	0	40	DCAB	
C[C@H]1CCCC[C@H]1NC(=O)CN1CCN(S(C)(=O)=O)CC1	15400895	JMMIPBCTCGEWEX-QWHCGFSZSA-N	317.455	0.259	0	40	DCAB	
COc1ccc2nnc(CCC(=O)Nc3nnc(C)s3)n2n1	71284972	BWYUWJLOPYDTKY-UHFFFAOYSA-N	319.350	0.864	0	40	DCAB	
C[C@@H](O)CN1CCN(C[C@H](O)c2cc(F)ccc2F)CC1	70036378	NZGGYERQOISOST-ABAIWWIYSA-N	300.349	0.997	0	40	DCAB	
COc1ccccc1[C@@H](C)N(C)C(=O)Cn1[nH]c(=O)ccc1=O	69391562	IDTIRBFZNVMHEW-LLVKDONJSA-N	317.345	0.765	0	40	DCAB	
C[C@H]1CN(C2CCN(c3ccc(C(N)=O)nn3)CC2)CCO1	91453652	LIPVFBQIUWWIJV-NSHDSACASA-N	305.382	0.265	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H](S(=O)(=O)NC2CCCC2)C1	96005037	SPNWPHDVEHUKNM-NSHDSACASA-N	310.441	0.272	0	40	DCAB	
NS(=O)(=O)N1CCc2c(ncn2CCc2ccccc2)C1	96004465	XLMMNRSWYLNJDK-UHFFFAOYSA-N	306.391	0.687	0	40	DCAB	
Cc1noc(C)c1CN1CCN(Cc2nnnn2C2CC2)CC1	71836914	XKVNPMGHVBCHKA-UHFFFAOYSA-N	317.397	0.931	0	40	DCAB	
Cc1nc(C)n(C[C@@H]2CN(Cc3nnnn3C3CC3)CCO2)n1	72253487	KMPJPBRINXDFQK-ZDUSSCGKSA-N	318.385	0.117	0	40	DCAB	
COc1ccc(-n2ccc(CNC(=O)[C@@H]3CNC(=O)N3)n2)cc1	89455538	ZQXAWRIZTLTRMU-ZDUSSCGKSA-N	315.333	0.179	0	40	DCAB	
CCc1ccc(-n2nc(CO)c(C(=O)NCCCO)n2)cc1	21173051	GPWKLSZBUUVAFB-UHFFFAOYSA-N	304.350	0.434	0	40	DCAB	
CC[C@@H](C(=O)O)N1CCN(CC(=O)NC2CCCCC2)CC1	191431437	ILUMYVAURUAGSU-AWEZNQCLSA-N	311.426	0.916	0	40	DCAB	
C[C@@H](C(=O)NCc1nc(-c2cc[nH]c(=O)c2)no1)n1cccn1	225802772	MGJKWVRGZDSKFV-VIFPVBQESA-N	314.305	0.499	0	40	DCAB	
Cc1occc1C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)O	229922575	PDAOKCWWODOTAA-AUTRQRHGSA-N	324.358	0.833	0	40	DCAB	
N[C@H](c1ccc(F)cc1)c1nc(CCN2CCOCC2)n[nH]1	95533293	VXSATISJRGSSNU-CQSZACIVSA-N	305.357	0.867	0	40	DCAB	
CC(=O)[C@@](C)(O)CN1CCN(C(=O)Cc2ccccc2F)CC1	330878935	YHYSESBGSFHOJA-KRWDZBQOSA-N	322.380	0.852	0	40	DCAB	
COCCN1C[C@H]2OCC[C@H]2[C@H](C(=O)NCc2ccco2)C1	96064904	SVBHFMZALVIMNR-RRFJBIMHSA-N	308.378	0.879	0	40	DCAB	
O=C(c1ccoc1)N1C[C@@H]2OCCN(C[C@@H]3CCCO3)[C@@H]2C1	96246485	CGISUBBIGGIWBC-ZNMIVQPWSA-N	306.362	0.984	0	40	DCAB	
Cn1nnnc1COc1ccccc1C(=O)NC[C@H]1CCCO1	96101380	XQOXHVFYHLVRAX-LLVKDONJSA-N	317.349	0.698	0	40	DCAB	
Cc1cc(-c2ccnn2C)nc([C@H]2CCN(S(C)(=O)=O)C2)n1	257239112	HNZZDWJCARKIKA-NSHDSACASA-N	321.406	0.934	0	40	DCAB	
COCCn1ccc(C(=O)N2CC3(C[C@H](OC)CS3)C2)n1	575403658	JLUOFTIZHNRYFD-NSHDSACASA-N	311.407	0.876	0	40	DCAB	
C[C@H](C(=O)NCCc1ccc2c(c1)OCCO2)n1cncn1	44908775	OUVUIJSOUGPYRH-LLVKDONJSA-N	302.334	0.969	0	40	DCAB	
CCN1CCN(C2CCN(CCS(C)(=O)=O)CC2)C1=O	69536342	IIROKYHBJFBNFA-UHFFFAOYSA-N	303.428	0.253	0	40	DCAB	
Cc1cccc(C)c1-n1nnnc1CN(CC(N)=O)C(C)C	71821730	BUCYRPCMTZQQDZ-UHFFFAOYSA-N	302.382	0.975	0	40	DCAB	
Cc1cc2n(n1)C1(CCN(S(C)(=O)=O)CC1)CC(=O)N2C	1772596231	ZPOSDHMQNLAGSU-UHFFFAOYSA-N	312.395	0.309	0	40	DCAB	
C=COCCNS(=O)(=O)c1ccc([C@@H]2CNC(=O)C2)cc1	12363741	YOOKYBSDWCQGKL-LBPRGKRZSA-N	310.375	0.729	0	40	DCAB	
O=C(O)CCNC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	16042379	VFLRSXUMXYRUDJ-WDEREUQCSA-N	305.334	0.452	0	40	DCAB	
CO[C@H]1[C@H](CNC(=O)[C@@]2(C)CCCN2C)COC[C@H]1OC	2037961636	HFFDXKPVKVQZQZ-GUIRCDHDSA-N	300.399	0.263	0	40	DCAB	
CC(C)N1C[C@@]2(CCN(C(=O)c3nccn3C)C2)COCC1=O	2037984558	FQSLIJIAVURBKQ-INIZCTEOSA-N	320.393	0.520	0	40	DCAB	
Cc1nc(CN2CCN(c3cc(O)nc(O)n3)CC2)cs1	1565520860	VXGIERKOBDDMAW-UHFFFAOYSA-N	307.379	0.975	0	40	DCAB	
O=C(NC1CC1)C1=NO[C@@H]2CN(C(=O)CCc3ccc[nH]3)C[C@H]12	1565544377	FZEXGQPZJSHNKI-QWHCGFSZSA-N	316.361	0.439	0	40	DCAB	
CCOc1ccc(OCC(=O)NCCn2ncccc2=O)cc1	11856321	MIJSNPJTHYDIPK-UHFFFAOYSA-N	317.345	0.837	0	40	DCAB	
CC(C)NC(=O)c1ncn2c1CC[C@H](C(=O)N1CCOCC1)C2	2055713489	VXHUNYSQTDQCDN-LBPRGKRZSA-N	320.393	0.443	0	40	DCAB	
O=C(NCCc1ccccc1)C(=O)NC[C@@]1(O)C=CCCC1	606440497	ZVVBTZCZWSCIIT-QGZVFWFLSA-N	302.374	0.933	0	40	DCAB	
CC[C@H](CO)NC(=O)c1nn(-c2ccc(Cl)cc2)nc1CO	20869344	WIMLPCGGCMPDPR-SNVBAGLBSA-N	324.768	0.914	0	40	DCAB	
CC(=O)Nc1nonc1NC(=O)CSC1=NCCS1	2601432	JXTZLEFNOQOEEE-UHFFFAOYSA-N	301.353	0.803	0	40	DCAB	
CCc1nnc(CN2CCC[C@@H](c3cc(C(N)=O)[nH]n3)C2)o1	76059572	LXJVTXCDOLQJQL-SECBINFHSA-N	304.354	0.834	0	40	DCAB	
CN(C)c1nc(N)nc(CN2CCC[C@@H](N3CCCC3)C2)n1	77315330	WYLGOMRRXULLCC-GFCCVEGCSA-N	305.430	0.580	0	40	DCAB	
O=C1CSc2nc3ccccc3nc2SCC(=O)NN1	545907	PIZKNSXVKBMFRC-UHFFFAOYSA-N	306.372	0.975	0	40	DCAB	
COCCN1CCC(NCc2c(C)nn(C)c2N(C)C)CC1	58434392	CTRGRZQQFZJQGW-UHFFFAOYSA-N	309.458	0.995	0	40	DCAB	
CC[C@](C)(CNC(=O)NCCc1cnn(C)c1)N1CCOCC1	46940328	QLEFGICWZIQDLB-MRXNPFEDSA-N	323.441	0.763	0	40	DCAB	
CN(Cc1cnn(C)c1)S(=O)(=O)c1ccc(C(=O)O)cc1	37493642	BIKFPOXJTYUMPW-UHFFFAOYSA-N	309.347	0.939	0	40	DCAB	
C[C@@H]1CN(C(=O)/C=C/c2ccc(OCC(N)=O)cc2)CCO1	54214929	KQQLWWXZSLOTLZ-RPTYSRGTSA-N	304.346	0.811	0	40	DCAB	
OC[C@H]1O[C@@H](Oc2ccc3ccccc3c2)[C@@H](O)[C@H](O)[C@H]1O	104841774	MWHKPYATGMFFPI-DGADGQDISA-N	306.314	0.019	0	40	DCAB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H]1c3ccccc3OC[C@H]1CO2	1401553	FZDZCSYWZKEFFE-CABZTGNLSA-N	300.314	0.617	0	40	DCAB	biogenic
NCCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1	26423483	LFKRHQQBJHMYEH-UHFFFAOYSA-N	301.387	0.626	0	40	DCAB	
NS(=O)(=O)c1ccc(NC(=O)NCCCn2ccnc2)cc1	24690664	QFOUSAXKDJXNIE-UHFFFAOYSA-N	323.378	0.742	0	40	DCAB	
Cc1ccc(CN(C(=O)CN2CCN(CCO)CC2)C2CC2)o1	69777385	DVAALPVEWGDILH-UHFFFAOYSA-N	321.421	0.689	0	40	DCAB	
O=C(CN1CCN(C[C@H](O)c2ccccc2)CC1)NCC1CC1	69701893	QEQKERFJNVUYFP-KRWDZBQOSA-N	317.433	0.864	0	40	DCAB	
O=C(NCc1ccc(-n2cncn2)nc1)NC[C@H]1CCCO1	65410350	RPBZNOADZYPABZ-GFCCVEGCSA-N	302.338	0.641	0	40	DCAB	
Cc1nnc(SCN2C(=O)c3ccccc3C2=O)n(N)c1=O	6546544	XEURNGSYSDIVRC-UHFFFAOYSA-N	317.330	0.006	0	40	DCAB	
NC(=O)C1CCN(C(=O)CNC(=O)OCc2ccccc2)CC1	67126214	YERYQSGEDZWYAZ-UHFFFAOYSA-N	319.361	0.637	0	40	DCAB	
CC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C(N)=O)C2)cc1	7304961	CMIOPQRJUXBWSM-LBPRGKRZSA-N	310.375	0.775	0	40	DCAB	
COc1cccc(CNC(=O)N2CCC[C@@H](CC(N)=O)C2)n1	175413236	LQVBVQXKHJZQFK-NSHDSACASA-N	306.366	0.887	0	40	DCAB	
CC(C)(C)CN(CCCO)C(=O)N[C@H]1CCS(=O)(=O)C1	71882512	NPXGZYGMAUZYQJ-NSHDSACASA-N	306.428	0.614	0	40	DCAB	
CC(C)(C)c1nnc(CN2CCO[C@@H](Cn3cncn3)C2)o1	72267558	CDYKHWAKGQVHIB-LLVKDONJSA-N	306.370	0.860	0	40	DCAB	
CCN1C(=O)N[C@@](C)([C@H]2CCCN(CC(=O)NC3CC3)C2)C1=O	95402597	JYWZEECPYZPRSG-ZBEGNZNMSA-N	322.409	0.307	0	40	DCAB	
O=C(C[C@H]1CCS(=O)(=O)C1)N1CCC[C@@H](n2cncn2)C1	75583706	KCWZUVUKMMWIMS-VXGBXAGGSA-N	312.395	0.266	0	40	DCAB	
O=C(Cn1nc2c(cc1=O)CCCCC2)NC[C@H]1CCCO1	71282830	GIZBJIDWCVHCJK-CYBMUJFWSA-N	305.378	0.807	0	40	DCAB	
Cc1cccc(C(=O)c2c(CN(C)C)n(C)c(=O)n(C)c2=O)c1	36353271	ZIGPGDPMSPQZBY-UHFFFAOYSA-N	315.373	0.685	0	40	DCAB	
Cn1[nH]c([C@@H]2CCCN2C(=O)c2ncc(F)cc2F)nc1=N	565091120	CUBKUCSLFSNPPO-VIFPVBQESA-N	308.292	0.878	0	40	DCAB	
COCCc1nnc(SCCN2C[C@@H](C)O[C@H](C)C2)n1N	521395173	UEKIAJNJXFJYER-GHMZBOCLSA-N	315.443	0.382	0	40	DCAB	
O=C(N[C@H]1CO[C@@H](CN2CCOCC2)[C@@H]1O)C1CCCCC1	514288378	BTSRLVWSNBOZTH-SOUVJXGZSA-N	312.410	0.143	0	40	DCAB	biogenic,in-vitro
Cc1nc2c([nH]1)CC[C@@H](C(=O)NCCCN1CCOCC1)C2	225516607	ROJNWNDJQTUPNM-CYBMUJFWSA-N	306.410	0.662	0	40	DCAB	
Cn1cc(CN2C[C@@H]3COC[C@@H](C(=O)N4CCCO4)[C@@H]3C2)cn1	96064493	JKKJDTFQLSTFDW-RBSFLKMASA-N	320.393	0.278	0	40	DCAB	
CCOc1ncnc2c1CCN(C(=O)N1CCOCC1)CC2	96255631	IQPBKAXFPCSSBC-UHFFFAOYSA-N	306.366	0.728	0	40	DCAB	
CCN1CCC[C@@H]1CNC(=O)CN1C(=O)CC2(CCCC2)C1=O	95475557	MIBSWAADOZIXOU-CYBMUJFWSA-N	321.421	0.906	0	40	DCAB	
CNC(=O)[C@@]12CCO[C@@H]1CCN(Cc1cccnc1OC)C2	96038762	UQRVEAXXWUDSBK-CZUORRHYSA-N	305.378	0.817	0	40	DCAB	
COC[C@@H]1CCS(=O)(=O)C12CN(c1cc(OC)ncn1)C2	247907971	XMPHJPZDYRJUCL-JTQLQIEISA-N	313.379	0.125	0	40	DCAB	
NCC(=O)N1CCC[C@H](c2cncc(Nc3cnccn3)n2)C1	257279143	OFECIFZSTWOVBT-NSHDSACASA-N	313.365	0.675	0	40	DCAB	
CN(C)C(=O)[C@@]1(c2cnccn2)CCCN1Cc1cnccn1	257320400	VWQHECIHKDRLNK-INIZCTEOSA-N	312.377	0.846	0	40	DCAB	
CNC(=O)[C@]1(c2cnccn2)CCCN1C(=O)c1ccn(C)n1	257260380	LCPGWSSOBDVKCE-OAHLLOKOSA-N	314.349	0.088	0	40	DCAB	
CNC(=O)[C@H]1CN(C)CCN(C(=O)c2n[nH]c3ccccc23)C1	257330936	XQRHYPVDSQDLJB-NSHDSACASA-N	315.377	0.313	0	40	DCAB	
COc1ccc(S(=O)(=O)N[C@H]2CCCNC2=O)cc1Cl	51156683	FZVKTSVYTZEZFN-JTQLQIEISA-N	318.782	0.906	0	40	DCAB	
CC(=O)NCC(=O)NCC(=O)N[C@H](c1ccccc1C)C1CC1	75137487	LYEQJZBOMWOKNC-KRWDZBQOSA-N	317.389	0.815	0	40	DCAB	
CCOc1ccc(N(CC(=O)N(C)C)S(C)(=O)=O)cc1	5465571	OGPUYICYHJJMLP-UHFFFAOYSA-N	300.380	0.940	0	40	DCAB	
Cn1cccc1CN[C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCCCC2)[C@H]1O	12529605	GBQIZUAVGFSATM-OVYGPGRDSA-N	321.421	0.454	0	40	DCAB	biogenic,in-vitro
CC(=O)NCCN[C@H](CC(=O)Nc1cccc(C)c1)C(=O)O	16768152	UIHZJYHPVOFURO-CYBMUJFWSA-N	307.350	0.503	0	40	DCAB	
COC(=O)CCNS(=O)(=O)c1ccc(OC)c(OC)c1	8327542	MPQNCNCWPUJRPF-UHFFFAOYSA-N	303.336	0.545	0	40	DCAB	
O=C(c1cc2c(nn1)CCC2)N1CCN(C(=O)C2CC2)CC1	1889138977	AVRQIXYPWCAAJP-UHFFFAOYSA-N	300.362	0.660	0	40	DCAB	
CCOC(=O)C1=C(CSC2=NCCS2)NC(=O)NC1	24038704	JRCUGWJKRNZKPJ-UHFFFAOYSA-N	301.393	0.952	0	40	DCAB	
CC(C)n1ccc(C(=O)N2CC[C@@]3(COCC(=O)N(C)C3)C2)n1	2037985576	OLEUNVDRIOZLNI-INIZCTEOSA-N	320.393	0.785	0	40	DCAB	
CC(C)N(C)Cc1nnc2n1CCCN(C(=O)[C@@H]1CCOC1)C2	1614941169	SCSYWSMLTLZDHZ-CYBMUJFWSA-N	321.425	0.887	0	40	DCAB	
CCOC(=O)CSc1ccnc2c1c(=O)n(C)c(=O)n2C	4942222	VIKOQGKFFBPJFB-UHFFFAOYSA-N	309.347	0.287	0	40	DCAB	
CC[C@@H]1CN(C(=O)c2cc(S(N)(=O)=O)ccc2C)CCO1	30853091	WVTLTLWUDAMPRW-LLVKDONJSA-N	312.391	0.893	0	40	DCAB	
CCOc1ncccc1CNS(=O)(=O)N1CCOCC1	40501652	FYGRDXHRYMLPCX-UHFFFAOYSA-N	301.368	0.147	0	40	DCAB	
CN1C[C@H](C(=O)NCc2ccc(N3CCOCC3)nc2)CC1=O	32296081	HBRJBYSAAGYQJB-CYBMUJFWSA-N	318.377	0.013	0	40	DCAB	
O=C([C@H]1CCS(=O)(=O)C1)N1CCN(Cc2ccccc2)CC1	32490673	UQSNLFMOYVUYTE-HNNXBMFYSA-N	322.430	0.766	0	40	DCAB	
CCS(=O)(=O)N1CCN(C(=O)NCc2ccccn2)CC1	52268224	VMTOSBBKAHINEP-UHFFFAOYSA-N	312.395	0.259	0	40	DCAB	
COc1ccc(CCNC(=O)CN2CCC(C(N)=O)CC2)cc1	2643577	LUWIPHNURGMMLT-UHFFFAOYSA-N	319.405	0.551	0	40	DCAB	
COCCN1CCN(CC(=O)NCc2cccc(OC)c2)CC1	54187897	HOFIPLNFKWNCJZ-UHFFFAOYSA-N	321.421	0.575	0	40	DCAB	
O=C(CSc1nnc(-c2cccnc2)o1)N1CCNC1=O	8762611	XTMACWXKRYGFED-UHFFFAOYSA-N	305.319	0.776	0	40	DCAB	
CC(C)[C@@H](NC(N)=O)C(=O)NCCc1ccc2c(c1)OCO2	26911958	SYFHMYBJIAEVBY-CYBMUJFWSA-N	307.350	0.767	0	40	DCAB	
COC(=O)CSCCC(=O)NCC(=O)NCc1ccccc1	58432650	WFLSTCIVKOEMLJ-UHFFFAOYSA-N	324.402	0.715	0	40	DCAB	
CCOc1ccc(N2C(=O)C[C@@H](N[C@H](C)C(=O)OC)C2=O)cc1	20113383	QVJPQDCDNXREIF-ZWNOBZJWSA-N	320.345	0.868	0	40	DCAB	biogenic
COC(=O)[C@H](C)Nc1ccc(CC(=O)N2CCN(C)CC2)cc1	173983212	KVWHRTXZGVXQDR-ZDUSSCGKSA-N	319.405	0.977	0	40	DCAB	
COc1cccc(CNC(=O)COC(=O)c2nccnc2N)c1	12791708	JIVYCAYUNITYHT-UHFFFAOYSA-N	316.317	0.541	0	40	DCAB	
Cc1cc(=O)n2nc(N(C)CC(=O)N3CCCC3)sc2n1	48309051	BGNAYGVIXNQLGN-UHFFFAOYSA-N	307.379	0.518	0	40	DCAB	
COCCNc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1	3427442	HVOOCHYMHWBDDD-UHFFFAOYSA-N	314.411	0.076	0	40	DCAB	
NC(=O)c1ccc(CNC(=O)c2cccc(-n3cccn3)n2)o1	81013257	SIBRQXSSQBKVDD-UHFFFAOYSA-N	311.301	0.889	0	40	DCAB	
CC[C@@H](O)CN1CCN(C(=O)c2csc(COC)n2)CC1	70014892	CLBABFNBHLVLTI-LLVKDONJSA-N	313.423	0.818	0	40	DCAB	
NC(=O)CN1CCCN(C(=O)[C@H]2C[C@H]2c2ccccc2)CC1	71829243	BFWDDZMVZGGZHA-GJZGRUSLSA-N	301.390	0.810	0	40	DCAB	
O=C(Cn1cnnn1)N1C[C@H](O)C[C@H]1c1cc(F)ccc1F	91758790	UGKJOONAGINYJI-SKDRFNHKSA-N	309.276	0.286	0	40	DCAB	
CC(C)CN1CCC(C(=O)N2CCN(C[C@@H](C)O)CC2)CC1	69632092	AUSHOJFFUJCBHR-OAHLLOKOSA-N	311.470	0.879	0	40	DCAB	
Cn1c(SCC(=O)Nc2nc[nH]n2)nc2ccccc2c1=O	19850637	LVMHHCWEJNWLKF-UHFFFAOYSA-N	316.346	0.782	0	40	DCAB	
O=S(=O)(c1ccc(Cl)cc1)N1CCN(CCO)CC1	19973750	HJDMFRUBGVKLQZ-UHFFFAOYSA-N	304.799	0.639	0	40	DCAB	in-vitro
O[C@H](CN1CCO[C@H](Cn2cncn2)C1)c1ccc(F)c(F)c1	69814092	HIGJVYURWLLGRM-SWLSCSKDSA-N	324.331	0.991	0	40	DCAB	
CC1(C)NC(=O)N(CCN2CCC[C@H](Cn3cncn3)C2)C1=O	69899213	YVIFYLYQWHMURC-LBPRGKRZSA-N	320.397	0.321	0	40	DCAB	
O=C1N=c2ccccc2=C1NNC(=S)NCCc1ccccc1	87711578	UWFBUTPZXYFFBE-UHFFFAOYSA-N	324.409	0.166	0	40	DCAB	
CC(C)N1C[C@@H](NC(=O)NC[C@@H](C)Cn2cccn2)CC1=O	72293213	QRGLDEYEGVXLIJ-OLZOCXBDSA-N	307.398	0.828	0	40	DCAB	
CN1CC(=O)N(CC(=O)Nc2ccc3c(c2)ncn3C)C1=O	75327672	NQICOBZBARDWHH-UHFFFAOYSA-N	301.306	0.406	0	40	DCAB	
O=S(=O)(NC[C@H]1CNCc2nccn2C1)c1ccccc1	306139268	STQXZTJKDPXIHT-GFCCVEGCSA-N	306.391	0.581	0	40	DCAB	
O=C1NC(=O)[C@H](CC(=O)N2CCC[C@@H]2Cc2ccccc2)N1	42910399	HBCJXRJZIZWSLD-OLZOCXBDSA-N	301.346	0.818	0	40	DCAB	
COCCNS(=O)(=O)c1ccc(NC2CC2)c(C(=O)O)c1	217596676	FSDOGUPPWDMCIM-UHFFFAOYSA-N	314.363	0.884	0	40	DCAB	
NC(=O)c1ccc([C@H]2CN(C(=O)C3CCOCC3)CCO2)nc1	72388108	OGFQEBYLOHTVII-CQSZACIVSA-N	319.361	0.507	0	40	DCAB	
COCCC(=O)N1CCN([C@@H](C)C(=O)N2CCCCC2)CC1	80320540	BLSSOUSOURPNPD-AWEZNQCLSA-N	311.426	0.568	0	40	DCAB	
CN(C)CCN1C[C@@H]2CN(C(=O)c3ccsc3)C[C@@H]2C1=O	96244967	URDVRDCUPHQOEJ-OLZOCXBDSA-N	307.419	0.840	0	40	DCAB	
COCCNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2cnn(C)c2)O1	96057334	DVYQAVSNOMTAGM-KFWWJZLASA-N	322.409	0.305	0	40	DCAB	
CN(C)CCOC[C@@H]1CC[C@@H]2[C@@H]1OCCN2C(=O)c1c[nH]cn1	96082439	VIFQJRZDNYDPSZ-NWANDNLSSA-N	322.409	0.608	0	40	DCAB	
O=C1CO[C@H]2CCN(C(=O)c3ccc4c(c3)OCO4)CC[C@@H]2N1	257220017	DJEWXNPWUABHPP-RYUDHWBXSA-N	318.329	0.535	0	40	DCAB	
CNC(=O)c1cnn2c([C@@H]3CCN(c4ccncn4)C3)ccnc12	257232350	GKNBLPLIZUSXIP-LLVKDONJSA-N	323.360	0.873	0	40	DCAB	
O=C(c1ccc2nccnc2c1)N1C[C@H]2C[C@H]1CS2(=O)=O	585149171	MPEIZLUNFMYASY-WDEREUQCSA-N	303.343	0.641	0	40	DCAB	
COCC(=O)N1Cc2cncn2[C@H](C(=O)NCc2ccco2)C1	585096021	KTSJROSRVOQKBP-ZDUSSCGKSA-N	318.333	0.322	0	40	DCAB	
CC(C)COc1ccc(C(=O)N2CCO[C@@H](C(N)=O)C2)cn1	50845367	UGOSWYKBXRCCKP-GFCCVEGCSA-N	307.350	0.443	0	40	DCAB	
Cc1ccc(-n2cc(C(=O)N3CCC[C@@H](C(N)=O)C3)nn2)cc1	72273618	RISRYYLUQPNFMD-GFCCVEGCSA-N	313.361	0.913	0	40	DCAB	
O=C(NCCCN1CCCC1=O)[C@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)O	16551970	XQQWDSLGXLWIDO-UZGDPCLZSA-N	308.378	0.862	0	40	DCAB	
Cc1cnc2n(c1=O)[C@H](CC(=O)NC[C@@H]1CCCO1)CS2	14032015	UCIKSRQITKYECZ-MNOVXSKESA-N	309.391	0.884	0	40	DCAB	
COCc1cn([C@H]2CCN(C(=O)Cc3cccnc3)C2)nn1	585149633	FFZPGSANEZEWGN-AWEZNQCLSA-N	301.350	0.836	0	40	DCAB	
COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N(C)OC)C2=O)cc1	36037324	IQZIORONRIWCHW-OAHLLOKOSA-N	321.333	0.482	0	40	DCAB	
CC(C)C[C@H](NC(=O)c1cnc2sccn2c1=O)C(=O)O	37430739	HZQMNWYCMYUADY-VIFPVBQESA-N	309.347	0.985	0	40	DCAB	
Cc1cn(C)c([C@H]2CN(C(=O)c3ccc(=O)n(C)c3)CCO2)n1	2037677819	NACVTDKFZXGFIU-CYBMUJFWSA-N	316.361	0.641	0	40	DCAB	
Cc1cc(N2CCN(Cc3noc(C)n3)CC2)nc(N(C)C)n1	2087124882	XJOFUBFCSOFTGY-UHFFFAOYSA-N	317.397	0.865	0	40	DCAB	
COCCNC(=O)[C@@H]1CN(C(=O)C2(F)CC2)C[C@H]2OCC[C@H]21	1565550871	GZCXFHTWKQZZDO-QJPTWQEYSA-N	314.357	0.115	0	40	DCAB	
Cc1cc(C)cc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1	4270144	WNEZIHBKSBAXKY-UHFFFAOYSA-N	323.374	0.502	0	40	DCAB	
CN(C)CC(=O)N[C@H]1CCc2onc(C(=O)NCC3CC3)c2C1	2055738805	RMBDIXFKFKPLMG-NSHDSACASA-N	320.393	0.350	0	40	DCAB	
CS(=O)(=O)Nc1ccccc1CNC(=O)c1nccnc1N	40109015	JOEOGUADBAXHET-UHFFFAOYSA-N	321.362	0.360	0	40	DCAB	
O=C(CCN1C(=O)COc2ccccc21)N1CCC[C@@H](O)C1	40472917	XXHGSGWGNIABRJ-GFCCVEGCSA-N	304.346	0.785	0	40	DCAB	
CC(C)c1noc([C@@H](C)N2CCN(S(C)(=O)=O)CC2)n1	40496527	ZEVSWZIPEHKVDQ-SNVBAGLBSA-N	302.400	0.831	0	40	DCAB	
C[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)C[C@@H](C)O1	40489986	VVASZPPLXPTWMY-VXGBXAGGSA-N	303.362	0.799	0	40	DCAB	
COC[C@H](C)N(C)C(=O)Cn1c(=O)[nH]c(=O)c2ccccc21	40555186	MYDFVZOGYIAIFV-JTQLQIEISA-N	305.334	0.183	0	40	DCAB	
NC(=O)[C@@H]1CCN(c2ccc3nnc(C(F)(F)F)n3n2)C1	52393415	SBPFXYNLGILGOI-ZCFIWIBFSA-N	300.244	0.455	0	40	DCAB	
O=C1CCCN1CCN1CCN(C[C@@H](O)c2ccccc2)CC1	69899725	HURINRUXPIJWFQ-QGZVFWFLSA-N	317.433	0.960	0	40	DCAB	
CCn1nnnc1NC(=O)c1cc(OC)c(OC)c(OC)c1	514925	FKJINYJNXAJGTP-UHFFFAOYSA-N	307.310	0.971	0	40	DCAB	
COc1ccc(OCc2nnc(SCC(N)=O)n2N)cc1	573296	MZBNOBQJHGYJOQ-UHFFFAOYSA-N	309.351	0.157	0	40	DCAB	
COC(=O)C[C@H](C)NC(=O)CNC(=O)OCc1ccccc1	69873676	BMWMEDWXGSZCQQ-NSHDSACASA-N	308.334	0.981	0	40	DCAB	
CC(C)c1nnc2n1C[C@@H](CNCCCS(C)(=O)=O)CC2	69892762	FJTWIPOSNZISCJ-GFCCVEGCSA-N	314.455	0.988	0	40	DCAB	
CN(C)c1ncccc1CNC(=O)[C@@H]1CCCN(C(N)=O)C1	46946009	MZBGSAWMWIXUBT-GFCCVEGCSA-N	305.382	0.555	0	40	DCAB	
O=C(CN1CCN(CCO)CC1)N1CCC(c2ccccc2)=N1	22943262	RPWNITPVTGLYNZ-UHFFFAOYSA-N	316.405	0.233	0	40	DCAB	
C[C@H](Cn1cccn1)NC(=O)[C@@H]1CCCCN1S(C)(=O)=O	42502320	PNGGJRLKWUQPMF-NEPJUHHUSA-N	314.411	0.202	0	40	DCAB	
CC(C)c1nc2c(n1C)CCN([C@@H]1CS(=O)(=O)C[C@H]1O)C2	106869497	YQCBHCDFIQSWJP-CHWSQXEVSA-N	313.423	0.060	0	40	DCAB	
NC(=O)[C@@H](c1ccccc1)N1CCN(CC(=O)NC2CC2)CC1	25318731	BETKBAVZZQQIIQ-MRXNPFEDSA-N	316.405	0.109	0	40	DCAB	
COC(=O)c1ccc(NC(=O)CSc2n[nH]c(N)n2)cc1	6372217	BUGJMOHJZBVDHJ-UHFFFAOYSA-N	307.335	0.904	0	40	DCAB	
CN1CCO[C@@H](CNCc2cn(C)nc2-c2ccncc2)C1	65611262	VSJWDHOCEBRHFJ-HNNXBMFYSA-N	301.394	0.902	0	40	DCAB	
CCOc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1	4505425	VDIFGBZKROIMCQ-JTQLQIEISA-N	319.404	0.551	0	40	DCAB	
NC(=O)NC(=O)CCN1CCC(C(=O)c2ccc(O)cc2)CC1	14242134	FLLWVGFHDUADHD-UHFFFAOYSA-N	319.361	0.872	0	40	DCAB	
Cn1c(=O)c2[nH]c(=O)c(CCc3ccccc3)nc2n(C)c1=O	8986733	BLNBYWKZTZQXJG-UHFFFAOYSA-N	312.329	0.106	0	40	DCAB	
COC(=O)CCn1c(=O)c2c(nc3oc(C)c(C)n32)n(C)c1=O	6660968	RKJWCYLCKAWHCC-UHFFFAOYSA-N	320.305	0.121	0	40	DCAB	
COc1cccc(CN(C[C@H]2CCCO2)S(N)(=O)=O)c1	68255957	YYJNJWYBXKPABU-CYBMUJFWSA-N	300.380	0.880	0	40	DCAB	
Cn1nnc2ccc(C(=O)NCCNC(=O)c3ccco3)cc21	96013749	XOFGWQACWATXGN-UHFFFAOYSA-N	313.317	0.721	0	40	DCAB	
Cc1noc(C)c1Cn1cc(S(=O)(=O)N(C)C)ccc1=O	69461588	MZPNZUTVJXKMCO-UHFFFAOYSA-N	311.363	0.752	0	40	DCAB	
CC(C)CS(=O)(=O)CC(=O)N1C[C@H](C(N)=O)CC[C@H]1C	71829538	PQQKSSOGWHDONR-GHMZBOCLSA-N	304.412	0.170	0	40	DCAB	
CCN(C[C@@H]1CN([C@@H]2C[C@H](C)OC2=O)CCO1)c1cccnn1	89969162	WOZQZUNNSSUTHW-BFHYXJOUSA-N	320.393	0.708	0	40	DCAB	
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(N)=O	67129739	WAEYXZUGCLXKFI-GUBZILKMSA-N	301.387	0.916	0	40	DCAB	
O=C1NCC[C@]12CN(Cc1cccnc1)CC21CCNCC1	306131690	KMTKTQWIFDVUAT-KRWDZBQOSA-N	300.406	0.773	0	40	DCAB	
C[C@@](O)(CCc1ccccc1)CNC(=O)CN1C(=O)CCC1=O	62021430	WVIVMHYKLBGAPU-QGZVFWFLSA-N	318.373	0.635	0	40	DCAB	
C[C@@H]1CN(C(=O)NCCOCCS(C)(=O)=O)CC[C@H]1C	128524981	LNJGVEYEVRWFGD-VXGBXAGGSA-N	306.428	0.735	0	40	DCAB	
O=C(Cn1cccnc1=O)N1CCO[C@H](c2ccc(F)cc2)C1	33004846	OQJQIAZLHHFCNI-AWEZNQCLSA-N	317.320	0.983	0	40	DCAB	
Cc1nc(Nc2nccs2)cc(C2CN(CC(N)=O)C2)n1	72383092	MRHZMIHXIJNWSA-UHFFFAOYSA-N	304.379	0.870	0	40	DCAB	
Cc1nnc(N2C[C@H]3OCC[C@H]3[C@@H](C(=O)NC3CC3)C2)s1	96041171	VGZCGKXECRWILK-SDDRHHMPSA-N	308.407	0.966	0	40	DCAB	
O=C([C@H]1CCCO1)N1CC[C@]2(C[C@@H](Oc3ncccn3)CO2)C1	96218783	AZDLOXVDFFXBPC-IOASZLSFSA-N	319.361	0.794	0	40	DCAB	
CS(=O)(=O)N1CCOC[C@]2(CCN(Cc3ccco3)C2)C1	96202157	XRXQEJBKEXDMOC-AWEZNQCLSA-N	314.407	0.764	0	40	DCAB	
CCCn1nc(C(=O)N[C@@H]2CCc3nc(C)cn3C2)ccc1=O	97198031	IPQWOHFXBCLYAN-GFCCVEGCSA-N	315.377	0.903	0	40	DCAB	
CNC(=O)CCc1cc(C)nc([C@@H]2CCCN2CC(=O)O)n1	257304137	SKFZCRMGBVCODA-LBPRGKRZSA-N	306.366	0.685	0	40	DCAB	
Cc1cc(CN2C[C@@H](O)[C@H](NC(=O)c3ccccn3)C2)no1	257255635	KIHFYFIHCXMSAZ-ZIAGYGMSSA-N	302.334	0.353	0	40	DCAB	
Cc1cc(NC(=O)CN2CCN(c3cnccn3)CC2)on1	43754348	ZAODZUUUNIFJDC-UHFFFAOYSA-N	302.338	0.534	0	40	DCAB	
CCOC(=O)N1CCN(C(=O)c2cnn3c2OCCC3)CC1	90626896	UKKKKDJGKZTVRP-UHFFFAOYSA-N	308.338	0.580	0	40	DCAB	
CN(C(=O)c1ccncc1)C1CN(c2ccc3nncn3n2)C1	1565523490	OWXOKWDNRJHMDR-UHFFFAOYSA-N	309.333	0.480	0	40	DCAB	
Cc1cc(C)nc(N2CCO[C@@H](C(=O)N3CCOCC3)C2)n1	1889101245	ZOJRGSCNUXBQTC-CYBMUJFWSA-N	306.366	0.157	0	40	DCAB	
CS(=O)(=O)NC1CCN(c2cc(Cl)nc(N)n2)CC1	40497778	OVBNVIXNXIPZNP-UHFFFAOYSA-N	305.791	0.230	0	40	DCAB	
COCCN(CC(C)C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O	40501312	QPDWLHFXBWVTBU-UHFFFAOYSA-N	312.414	0.884	0	40	DCAB	
O=S(=O)(CCCN1CCN(CCO)CC1)c1ccccc1	69952221	LCNNJRZAKULCBB-UHFFFAOYSA-N	312.435	0.460	0	40	DCAB	
CC(C)OC(=O)[C@@H]1[C@H]2C=C[C@]3(CN(C[C@H]4CCCO4)C(=O)[C@H]13)O2	545314	ODFODHMLWHLQBT-MNLSVMLLSA-N	321.373	0.899	0	40	DCAB	
Cc1n[nH]c([C@H]2CN(C(=O)CCCn3cncn3)CCO2)n1	76044876	JCAINSBFHODXTD-LLVKDONJSA-N	305.342	0.085	0	40	DCAB	
COCCCNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O	2952122	QZJBDIYKICICSG-UHFFFAOYSA-N	305.334	0.233	0	40	DCAB	
CCS(=O)(=O)N1CCC(Nc2cn[nH]c(=O)c2Cl)CC1	32906796	HQSSFEXOCAQOJX-UHFFFAOYSA-N	320.802	0.649	0	40	DCAB	
O=C1NC2=C(C(=O)N(CCO)C2)[C@@H](c2ccc(Cl)cc2)N1	4854646	GVKHMGUBSQBHKD-GFCCVEGCSA-N	307.737	0.783	0	40	DCAB	
COC[C@@H](C)NC(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O	6047207	CDCVCODNWTVCFZ-LOIXOFCESA-N	311.382	0.638	0	40	DCAB	
Cn1nccc1CNC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O	103140296	FRAUTNZHZMUDHZ-TXEJJXNPSA-N	304.350	0.212	0	40	DCAB	
Cn1ccs/c1=N\C(=O)Cn1cnc2sccc2c1=O	24008152	AUBSWVSJSMQPPR-OWBHPGMISA-N	306.372	0.986	0	40	DCAB	
O=C(O)c1cccc(NC(=O)[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)O)c1	102250810	GHYJXCXAMYPBLP-YFKTTZPYSA-N	303.270	0.978	0	40	DCAB	
COC[C@]1(C)NC(=O)N(CC(=O)N2[C@@H](C)CCC[C@@H]2C)C1=O	106764478	ZWQZYZBLJVRZLX-PGUXBMHVSA-N	311.382	0.733	0	40	DCAB	
C[C@H](NC(=O)CCn1ccc(=O)[nH]c1=O)[C@@H]1C[C@H]2CC[C@H]1C2	103519291	USKHDVXOKRLKAH-CYDGBPFRSA-N	305.378	0.868	0	40	DCAB	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)NCCOC[C@H]2CCOC2)C1	107049583	WVWXRWUEQHURLH-MJBXVCDLSA-N	320.455	0.852	0	40	DCAB	
C[C@@H](C(=O)NC(=O)NC(C)(C)C)N1CCC2(CC1)OCCO2	26935284	ZIBCJSAYNZKESG-NSHDSACASA-N	313.398	0.838	0	40	DCAB	
C[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)S(=O)(=O)c1nncn1C	44947191	LMIGAWNIBLXLBS-GMTAPVOTSA-N	314.411	0.672	0	40	DCAB	
CNC(=O)[C@H](C)Sc1nnc2n(C)c(=O)c3ccccc3n12	27816858	GMLGACWBNUJTPJ-QMMMGPOBSA-N	317.374	0.808	0	40	DCAB	
CC(C)=CC(=O)OCC(=O)NC(=O)[C@H]1COc2ccccc2O1	3348027	RRZKEHCQVNHBNY-CYBMUJFWSA-N	319.313	0.979	0	40	DCAB	
Cc1noc(CN2CCN(c3ccc4nncn4n3)CC2)n1	69814725	VYYWJKGHPNMJJL-UHFFFAOYSA-N	300.326	0.138	0	40	DCAB	
O=C(C[C@H]1C(=O)Nc2ncnn21)Nc1ccc2c(c1)OCCO2	13731983	SQLRWZLFBSBHJO-VIFPVBQESA-N	315.289	0.571	0	40	DCAB	
COC(=O)C[C@@H](C(=O)OC)N1CCN(Cc2ccccc2)CC1	19891480	RRXNDDWYFLJWDW-HNNXBMFYSA-N	320.389	0.909	0	40	DCAB	
COc1ccc(OC)c([C@H](O)CN2CCN(C[C@@H](C)O)CC2)c1	71877155	ZYSORTXSVMNVFV-CZUORRHYSA-N	324.421	0.736	0	40	DCAB	
CC(C)COC(=O)[C@H](NS(=O)(=O)c1cccs1)[C@@H](C)O	71921342	DGYOYLIWRAASPZ-MWLCHTKSSA-N	321.420	0.975	0	40	DCAB	
Cc1nnnn1CC(=O)NCC1(c2ccccc2)CCOCC1	95965695	ITQINEGHJJPOCY-UHFFFAOYSA-N	315.377	0.846	0	40	DCAB	
Cc1ccc(OC[C@@H](O)Cn2ncc3cnn(C)c(=O)c32)cc1	95974800	UQDFFOLGOYVVGM-ZDUSSCGKSA-N	314.345	0.878	0	40	DCAB	
Cc1noc(Cl)c1CC(=O)N1CCN(C[C@H](C)O)CC1	75131261	XFIGNLPBXXJWOZ-VIFPVBQESA-N	301.774	0.704	0	40	DCAB	
Cc1ccc(NC(=O)C[C@@H](C(=O)O)N2CCNCC2)cc1C	22466420	VHZXEKSUYFJPQQ-AWEZNQCLSA-N	305.378	0.990	0	40	DCAB	
Cn1cnc2c(c1=O)OCCN(C(=O)c1cccc(F)c1)C2	306131426	KEBISIRSEFAJHB-UHFFFAOYSA-N	303.293	0.954	0	40	DCAB	
Cn1nc2c(cc1=O)CN(C(=O)[C@@H]1C[C@H]3CCCC[C@@H]3N1)CC2	225465014	OWHFUWGGERUSJV-ZLDLUXBVSA-N	316.405	0.586	0	40	DCAB	
CNC(=O)CN(C)[C@H]1CC(=O)N(Cc2ccc(Cl)cc2)C1=O	40497388	ZJYJDVWOPLSQFJ-LBPRGKRZSA-N	323.780	0.645	0	40	DCAB	
COCCN1CCC[C@H](NC(=O)C(F)(F)C2(O)CCC2)C1	95449511	UAONZMFYGXVXRX-NSHDSACASA-N	306.353	0.764	0	40	DCAB	
COCCC(=O)N1CC[C@@H]2CO[C@@H](CNc3ncccn3)[C@@H]2C1	96185539	XAHHEAUPTXVXCZ-MCIONIFRSA-N	320.393	0.789	0	40	DCAB	
Cn1cccc1C(=O)N1CCC2(CC1)CCN2S(C)(=O)=O	96078011	RYYJXTWPADEVBW-UHFFFAOYSA-N	311.407	0.665	0	40	DCAB	
Cc1nnc2n1C[C@@H](NC(=O)CCOC[C@H]1CCCO1)CC2	97198404	VQKNMFLUSWFVAJ-QWHCGFSZSA-N	308.382	0.603	0	40	DCAB	
Cn1ccnc1C(=O)N[C@@H]1CN([C@@H]2CCOC2)[C@@H]2CCCO[C@H]12	96185935	UHFGZSZOUFWVAU-AAVRWANBSA-N	320.393	0.171	0	40	DCAB	
COCC(=O)N1CC[C@@H]2CN(CC(C)C)S(=O)(=O)[C@@H]2CC1	96145605	JCUAHMUUKJUYRB-CHWSQXEVSA-N	318.439	0.541	0	40	DCAB	
O=C(NC1CC1)[C@H]1C[C@@H]2CCN(CCN3CCCC3)C[C@H]2O1	96042768	HLVXCPQMYJCQBP-NUEKZKHPSA-N	307.438	0.840	0	40	DCAB	
Cn1nccc1-c1cncc(C[C@@H]2CCN(S(C)(=O)=O)C2)n1	257259829	LAGAWCJYRHKTTE-NSHDSACASA-N	321.406	0.701	0	40	DCAB	
Cc1cc(N)cc([C@@H]2CN(CC3(O)CCOCC3)CCO2)n1	257218192	DCEXHYFDXVXDDB-HNNXBMFYSA-N	307.394	0.887	0	40	DCAB	
O=S(=O)(c1ccc(F)cc1)N1C[C@@H](O)[C@H](N2CCCC2)C1	257294255	QTGLGZYOLZDQKA-ZIAGYGMSSA-N	314.382	0.655	0	40	DCAB	
CC(=O)N1CCC[C@@]1(CO)CC(=O)NCc1cnn(C)c1C	585281573	ZWIAOSFYZVWOIH-HNNXBMFYSA-N	308.382	0.108	0	40	DCAB	
CN1C[C@@H](C(=O)N2CCC(Oc3ncccn3)CC2)CC1=O	85557120	OGTPNEUUSZFFOZ-NSHDSACASA-N	304.350	0.325	0	40	DCAB	
COCCC(=O)N1CCC[C@@H](c2ncc3c(n2)CCNC3)C1	19593142	GUHHIRUPVSVJGC-GFCCVEGCSA-N	304.394	0.865	0	40	DCAB	
CN(C)S(=O)(=O)N1CCN(C(=O)c2ccsc2)CC1	25207406	MFAOAWXEQCYKFF-UHFFFAOYSA-N	303.409	0.312	0	40	DCAB	
COc1ncnc2c1CCN(C(=O)c1cccc(=O)n1C)CC2	1565543072	QDVIHYMZFISLFV-UHFFFAOYSA-N	314.345	0.425	0	40	DCAB	
O=C([C@@H]1[C@H]2COC[C@H]21)N1CC[C@@]2(C[C@@H](n3ccnc3)CO2)C1	1565546732	JFMRKCAOURDUJB-USRAEIGSSA-N	303.362	0.708	0	40	DCAB	
Cn1cnc(C(=O)N2CC[C@]3(C[C@@H]3C(=O)NC3CCC3)C2)n1	1565550217	UVMRIOAQHISEKQ-ABAIWWIYSA-N	303.366	0.336	0	40	DCAB	
O=C(C[C@H]1CSc2nccc(=O)n21)O[C@@H]1CCCNC1=O	1848985605	ADQVNNSDDYVDTQ-DTWKUNHWSA-N	309.347	0.102	0	40	DCAB	
CCOC(=O)N1CCC[C@@H](C(=O)N2CCC(C(N)=O)CC2)C1	30554498	VGPFQZABXNLULX-GFCCVEGCSA-N	311.382	0.579	0	40	DCAB	
CN(CC(=O)N1CCC[C@H](C(F)(F)F)C1)S(C)(=O)=O	40505173	GTKOCKZHPODDOQ-QMMMGPOBSA-N	302.318	0.679	0	40	DCAB	
C[C@@H]1COCCN1S(=O)(=O)c1ccc2c(c1)CCC(=O)N2	40511362	AVIQUUNHXLQBJQ-SNVBAGLBSA-N	310.375	0.981	0	40	DCAB	
COC(=O)C1=C(N)N2C(=O)CSC2=C(C(=O)OC(C)C)C1	201402	JHQOYIKXWANXTQ-UHFFFAOYSA-N	312.347	0.472	0	40	DCAB	
CC(=O)Nc1ccc(CNC(=O)[C@H](NC(N)=O)C(C)C)cc1	21133485	GGVXKAIXTKZMFT-CYBMUJFWSA-N	306.366	0.954	0	40	DCAB	
Cn1ncc2c(N3CCC(CN4CCOCC4)CC3)ncnc21	52326027	AYNJPCPTKMOTSY-UHFFFAOYSA-N	316.409	0.912	0	40	DCAB	
Cc1n[nH]c([C@@H]2CN(C(=O)c3cc(C4CC4)[nH]n3)CCO2)n1	76044897	UCKXYCSWHCZXBD-LBPRGKRZSA-N	302.338	0.927	0	40	DCAB	
CC1(C)C[C@H](C(=O)NCCCN2C(=O)C=CC2=O)C(C)(C)N1O	2539375	RUANAUVXLATXEY-LLVKDONJSA-N	323.393	0.686	0	40	DCAB	
CCC(=O)c1ccc(OC[C@@H](O)CN(CCO)CCO)cc1	6790350	LZBCTXJTNWKWFU-AWEZNQCLSA-N	311.378	0.306	0	40	DCAB	
c1ccc(-n2nnnc2CCCN[C@@H]2CCc3ncnn3C2)cc1	69951550	MDBUMTGJOPSOBG-CYBMUJFWSA-N	324.392	0.791	0	40	DCAB	
C[C@H]1Oc2ccccc2N(CC(=O)NC[C@@H]2CCOC2)C1=O	41370324	YRJKZQFDFZXJIV-NEPJUHHUSA-N	304.346	0.953	0	40	DCAB	
COc1cc(CNn2cnnc2)cc(Cl)c1OCC(N)=O	7601735	FNHPDSPTQFFTRS-UHFFFAOYSA-N	311.729	0.548	0	40	DCAB	
CCn1cnnc1CNC(=O)NC[C@H](O)c1ccccc1OC	41446064	UYRCRJDINRMOFU-LBPRGKRZSA-N	319.365	0.839	0	40	DCAB	
COc1ccc(CS(=O)(=O)[C@@H](CC(=O)O)C(=O)O)cc1	544722	QFAFSWWIRHQFJB-JTQLQIEISA-N	302.304	0.538	0	40	DCAB	
Cc1ccc(-c2nnc3n(C)c4c(=O)n(C)c(=O)n(C)c4n23)cc1	988063	CROFQOQAOZPRRJ-UHFFFAOYSA-N	324.344	0.594	0	40	DCAB	
COCCN1CC2(CCN(C(=O)c3cnccn3)CC2)CC1=O	108533243	IQMKBQDHFAAZIJ-UHFFFAOYSA-N	318.377	0.578	0	40	DCAB	
CCNC(=O)[C@H](C)NC(=O)c1ccccc1NS(C)(=O)=O	12532596	KYLQCGNNBMBLCQ-VIFPVBQESA-N	313.379	0.313	0	40	DCAB	
O=S1(=O)C[C@@H](O)[C@H](N(Cc2ccccn2)Cc2ccco2)C1	108373906	NOADNOYAQSYCAU-HUUCEWRRSA-N	322.386	0.835	0	40	DCAB	
Cc1cccc(CS(=O)(=O)NC[C@@H]2CCS(=O)(=O)C2)c1	44456980	OPTHAEBCKBADDJ-ZDUSSCGKSA-N	317.432	0.849	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CC[C@H](C(=O)O)C2)cc1F	62132469	HXOQXLXHRQUCAY-QMMMGPOBSA-N	303.311	0.930	0	40	DCAB	
COC(=O)C(=O)[C@@H](C(C)=O)C(=O)C(=O)Nc1ccc(C)cc1C	102931802	OBUVGFJWKZTOIY-LBPRGKRZSA-N	319.313	0.758	0	40	DCAB	
C[C@@H](C(=O)NCCN1CCc2ccccc2C1)S(C)(=O)=O	44952173	FWTCKUNVHDHLOF-LBPRGKRZSA-N	310.419	0.594	0	40	DCAB	
O=C(NCCN1CCOCC1)NCc1ccc2c(c1)OCCO2	44909784	JBAMLHGAHLPGSP-UHFFFAOYSA-N	321.377	0.589	0	40	DCAB	
CN1N=C(C(=O)NCc2ccnc(-n3cccn3)c2)CCC1=O	44913496	ABJGPZMGRPNTKB-UHFFFAOYSA-N	312.333	0.492	0	40	DCAB	
COCCCNC(=O)C1=NN(c2ccc(F)cc2)[C@@H](C(N)=O)C1	29107933	FFUIVIBBXPQEAQ-CYBMUJFWSA-N	322.340	0.398	0	40	DCAB	
COC(=O)C[C@@H]1C(=O)NCCN1c1ncnc2ccsc12	12908613	ZZBMKOOTALAOQP-SECBINFHSA-N	306.347	0.559	0	40	DCAB	
C[C@H](O)CN1CCN(Cc2nc(-c3cccnc3)no2)CC1	69629951	YIGZQGAYXMXAHD-LBPRGKRZSA-N	303.366	0.630	0	40	DCAB	
Cc1cc(C(=O)N[C@@H]2CCS(=O)(=O)C2)c2c(C)nn(C)c2n1	27985113	RCVWXYRYACGGBP-SNVBAGLBSA-N	322.390	0.502	0	40	DCAB	
CN(C)c1ncccc1CNC(=O)N1CCC(CC(N)=O)CC1	65589268	YGHAYUYLQNAYGE-UHFFFAOYSA-N	319.409	0.945	0	40	DCAB	
CC(=O)c1cccc(NC(=O)CCn2[nH]c(=O)ccc2=O)c1	7327500	SJEZKZONYGKQPL-UHFFFAOYSA-N	301.302	0.768	0	40	DCAB	
NC(=O)[C@@H](c1ccc(F)cc1)N1CCC(N2CCNC2=O)CC1	69349916	HCTBPNDHQACWBZ-CQSZACIVSA-N	320.368	0.842	0	40	DCAB	
COCCN1CCN(CC(=O)Nc2nc3c(s2)CCC3)CC1	71793550	DCCBTJVRZRJOMT-UHFFFAOYSA-N	324.450	0.834	0	40	DCAB	
C[C@@H](O)CN1CCN(C[C@H](O)CN(C)Cc2ccccc2)CC1	71877161	ZPDHBEFMPABERU-SJLPKXTDSA-N	321.465	0.478	0	40	DCAB	
CCc1nc2n(n1)C[C@@H](NCc1nnc(C3CC3)n1C)CC2	71871782	LXRNEJPBGLBCIS-NSHDSACASA-N	301.398	0.951	0	40	DCAB	
C[C@@]1([C@@H]2CCCN(CCc3ccccn3)C2)NC(=O)NC1=O	72300750	JXUAMWMGEBPSCP-WBMJQRKESA-N	302.378	0.934	0	40	DCAB	
Cn1ccnc1C(=O)NC[C@@H](O)C(=O)OCc1ccccc1	95462232	VRDFMLGXMPHZHH-GFCCVEGCSA-N	303.318	0.254	0	40	DCAB	
Cc1ccc(NC(=O)C(=O)NCc2n[nH]c(=O)[nH]2)c(Cl)c1	95461184	YKVLEMBHSCWVEW-UHFFFAOYSA-N	309.713	0.315	0	40	DCAB	
CN1CCO[C@@H](CN(C(=O)[C@@H]2CCOC2)c2nccs2)C1	95402120	LMTREDNPAVMVGJ-VXGBXAGGSA-N	311.407	0.843	0	40	DCAB	
C[C@@H](O)CNC(=O)C(=O)Nc1ccccc1C(=O)NC1CC1	408708237	HSYDZAPUVVWNOR-SECBINFHSA-N	305.334	0.014	0	40	DCAB	
CN(C)C(=O)CNC(=O)[C@@H]1CC(=O)N(C)[C@H]1c1ccc(F)cc1	72242143	APOMQEYJQYGAGI-DOMZBBRYSA-N	321.352	0.550	0	40	DCAB	
COc1ccc(C(=O)NN2C[C@@H](C(=O)O)CC2=O)cc1OC	39315675	VLSKMXGLFYHWKN-VIFPVBQESA-N	308.290	0.282	0	40	DCAB	
O=CN1CCN(C(=O)c2ccc(CN3CCCC3=O)cc2)CC1	38771908	ZOIJPCKOUNWBNC-UHFFFAOYSA-N	315.373	0.723	0	40	DCAB	
CN(C)c1ncc(C(=O)N2CCOCC2)c(C2CCNCC2)n1	72367573	IKXGLXPRQOFWJY-UHFFFAOYSA-N	319.409	0.482	0	40	DCAB	
COCC(=O)NC1CN(S(=O)(=O)c2cc(F)cc(F)c2)C1	187716645	SHIIJZKBDLIWCO-UHFFFAOYSA-N	320.317	0.100	0	40	DCAB	
CS(=O)(=O)CCNC(=O)N[C@H]1CCN(c2ccccc2)C1	78605077	YNWNRUGEIBJFHQ-LBPRGKRZSA-N	311.407	0.609	0	40	DCAB	
CCOCCC(=O)Nc1cccc(C(=O)NCC(=O)NC)c1	225722547	VFKSHEDAAMTIHC-UHFFFAOYSA-N	307.350	0.528	0	40	DCAB	
CO[C@@H]1COC[C@H]1NC(=O)c1nn(-c2cccc(F)c2)cc1O	569343921	TVDKLFMHBPIEEX-DGCLKSJQSA-N	321.308	0.861	0	40	DCAB	
CN1C(=O)COc2ccc(NC(=O)C(=O)N3CCCCC3)cc21	40267668	ZTKPZRBGMLDBMZ-UHFFFAOYSA-N	317.345	0.993	0	40	DCAB	
COc1ccccc1CNC(=O)C(=O)NCC[C@@H](O)C1CC1	77108382	ULQCCUJGYOTIJW-CYBMUJFWSA-N	306.362	0.589	0	40	DCAB	
CCCn1nc(C(=O)N[C@H]2CCc3nc(C)cn3C2)ccc1=O	97198032	IPQWOHFXBCLYAN-LBPRGKRZSA-N	315.377	0.903	0	40	DCAB	
COC(=O)CNC(=O)CCc1nc2ccccc2n(C)c1=O	95475452	DMKYYMQEFSMMOE-UHFFFAOYSA-N	303.318	0.155	0	40	DCAB	
Cc1cc(CN2CCO[C@@H]3[C@@H]2CC[C@H]3OCC(=O)N(C)C)no1	96041574	GPQQWSLBHKIPNV-SQWLQELKSA-N	323.393	0.820	0	40	DCAB	
CC(=O)c1cn(Cc2cn3c(C)cccc3n2)c(=O)n(C)c1=O	96472038	AEBPSXLLEHKYSV-UHFFFAOYSA-N	312.329	0.754	0	40	DCAB	
CN(C)C(=O)NC[C@]12COC[C@H]1CN(Cc1cccnc1)C2	96209566	FQGSTZGVFDGLFQ-ZBFHGGJFSA-N	304.394	0.801	0	40	DCAB	
CC(=O)N1Cc2nccn2C[C@@H](COCC(=O)N2CCCC2)C1	96187939	GUHALRGAKNJCEC-CQSZACIVSA-N	320.393	0.500	0	40	DCAB	
c1nc2n(c1CN1CCOCC1)CCN([C@@H]1CCOC1)CC2	96196917	ATZKLZFWIRDSEJ-CQSZACIVSA-N	306.410	0.362	0	40	DCAB	
Cn1cc([C@H]2CC(=O)NC23CCN([C@H]2CCOC2)CC3)cn1	96199830	FPLNFVWQQSMKNE-UONOGXRCSA-N	304.394	0.647	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CCN(C(=O)C2CC2)[C@H]1Cc1ccncc1	96070100	RZIAUQHEUAQZFR-KGLIPLIRSA-N	323.418	0.553	0	40	DCAB	
Cc1cc(O)nc([C@H]2CN(C(=O)c3cccnn3)CCO2)n1	257237140	HFIDJKXIDKEDAS-LLVKDONJSA-N	301.306	0.494	0	40	DCAB	
O=C(c1ncccn1)N1C[C@@H]2OCC(=O)N(c3ccccc3)[C@H]2C1	257222432	DTGVNTWOLVIQPG-KBPBESRZSA-N	324.340	0.733	0	40	DCAB	
CN1CCN(c2nn(-c3ccc(F)cc3)nc2C(=O)O)CC1	256047568	NDVSOTJQJLIEFH-UHFFFAOYSA-N	305.313	0.856	0	40	DCAB	
CNC(=O)[C@@]1(C)CN(C(=O)CCc2c(C)n[nH]c2C)CCO1	257326478	WXJADPQNGDATIT-OAHLLOKOSA-N	308.382	0.323	0	40	DCAB	
Cc1ccc([C@@H](C)NC(=O)N2CCN(S(C)(=O)=O)CC2)o1	43723240	HVFVTAMQHFSVTO-LLVKDONJSA-N	315.395	0.936	0	40	DCAB	
CC(=O)N1CCNC[C@@H]1C(=O)N(C)CCOc1ccc(F)cc1	257217664	CZZMYVVUXUUTSZ-OAHLLOKOSA-N	323.368	0.483	0	40	DCAB	
CCCN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)c1ccnc(C)c1	585287961	JXOOOVHBZRSVGR-KFWWJZLASA-N	308.378	0.610	0	40	DCAB	
CCOC[C@@H]1CCS(=O)(=O)C12CN(C1CCOCC1)C2	585103546	PNCPXZRVMIGFOJ-LBPRGKRZSA-N	303.424	0.691	0	40	DCAB	
Cn1ccc(C(=O)N2CCC[C@]23CC(C)(C)O[C@H]3CC(N)=O)n1	585288366	XSGUNBIGJXWFQH-BLLLJJGKSA-N	320.393	0.838	0	40	DCAB	
COCOC[C@@H](OC(C)=O)[C@@H](/C=C/COC(C)=O)OCOC	95611835	KTQKQFKGPBOGAY-QAMKJQMISA-N	320.338	0.647	0	40	DCAB	
CCOC(=O)[C@@H]1C(=O)NC[C@]12CCN(C(=O)OC(C)(C)C)C2	95829443	ANLUMOXJLPUOJI-BONVTDFDSA-N	312.366	0.923	0	40	DCAB	in-vitro
O=C(N[C@H]1CCS(=O)(=O)C1)N1CC[C@H](OCC2CC2)C1	575609630	YEVONSGWLULAQE-RYUDHWBXSA-N	302.396	0.384	0	40	DCAB	
CNC(=O)[C@H]1CCc2ncc(CNC(=O)CC3(O)CCC3)n2C1	2055714612	MIEZGDJJFPNYQQ-NSHDSACASA-N	320.393	0.113	0	40	DCAB	
COc1ccc([C@H](O)CNC(=O)N2CCNC2=O)cc1OC	211088086	VCYCIXRTBPLTHB-SNVBAGLBSA-N	309.322	0.472	0	40	DCAB	
CNC(=O)CN1CCC(NC(=O)CSC(F)(F)F)CC1	31234887	GCYQMCXMPZQDOD-UHFFFAOYSA-N	313.345	0.566	0	40	DCAB	
COc1cccc(N2C[C@@H](C(=O)N3CCNCC3)CC2=O)c1	20745721	FUUHGRQISVZCTI-LBPRGKRZSA-N	303.362	0.480	0	40	DCAB	
CC(C)[C@H](NC(=O)[C@H]1CCC(=O)N1)c1nnc2ccccn12	101869412	IGWFFJLBVZZGJC-MFKMUULPSA-N	301.350	0.821	0	40	DCAB	
CO[C@H](C)[C@@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@H]12)C(C)C	3876047	LMFKRLGHEKVMNT-OEYIWLLWSA-N	313.394	0.327	0	40	DCAB	
COC(=O)[C@H]1[C@@H](c2cccnc2)c2c(O)n[nH]c2C[C@@]1(C)O	4908627	IZHULAXPISZQHL-JVLSTEMRSA-N	303.318	0.739	0	40	DCAB	
CNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(Br)cc1	10041552	FFTJKZDQTPUJHA-SSDOTTSWSA-N	321.196	0.862	0	40	DCAB	
COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(OCC(N)=O)cc1	24726849	MWIQEEYLFOUOPB-ZDUSSCGKSA-N	322.361	0.868	0	40	DCAB	
C[C@H]1CN(C(=O)C2CCN(S(C)(=O)=O)CC2)[C@@H](C)CO1	45449472	CPTFJGHSWXNMFS-QWRGUYRKSA-N	304.412	0.294	0	40	DCAB	
CCn1cnnc1CNC(=O)NC[C@@](C)(CC)N1CCOCC1	65434692	WUEYRKOQZRSYMA-OAHLLOKOSA-N	324.429	0.598	0	40	DCAB	
COCCNC(=O)C(=O)Nc1sc2c(c1C(=O)O)CCC2	6764546	UFATXWLBAMKGHW-UHFFFAOYSA-N	312.347	0.636	0	40	DCAB	
Cc1nnc2n1CCN(C(=O)Cn1ccc(C(F)(F)F)n1)C2	69461638	BQBHVNHGBAIFGJ-UHFFFAOYSA-N	314.271	0.844	0	40	DCAB	
C[C@H](C(=O)Nc1ncccn1)N1CCC[C@H](Cn2cncn2)C1	69662287	ZKVJFYFTQLADDN-OLZOCXBDSA-N	315.381	0.807	0	40	DCAB	
NC(=O)[C@@H]1CN([C@H](C(=O)NC2CC2)c2ccc(F)cc2)CCO1	71847852	KRMSRAUSMRJEOF-KBPBESRZSA-N	321.352	0.332	0	40	DCAB	
CCN(CC)S(=O)(=O)CCNC(=O)c1n[nH]c2ccccc12	71883475	FBIZVTLNYYBRQV-UHFFFAOYSA-N	324.406	0.964	0	40	DCAB	
COc1ncccc1C(=O)N1CCN([C@H]2CCC[C@@H]2O)CC1	72269399	VFHDRHREPOGCFA-KBPBESRZSA-N	305.378	0.761	0	40	DCAB	
CC[C@H]1CN(C(=O)c2nccnc2N)C[C@H]1N1CCOCC1	84735961	ZTWHLODCEUEELM-NWDGAFQWSA-N	305.382	0.242	0	40	DCAB	
Cn1ccc(NC(=O)C(=O)NCCN(CC2CC2)C2CC2)n1	95960530	HSYHQOZUTKEYKA-UHFFFAOYSA-N	305.382	0.349	0	40	DCAB	
CN(C(=O)NC[C@@H]1Cc2ccccc2O1)[C@H]1CCS(=O)(=O)C1	89335157	VKVGFNVBWCOXPM-STQMWFEESA-N	324.402	0.819	0	40	DCAB	
CC[C@H](NC(=O)[C@@H]1CNC(=O)N1)c1ccc2c(c1)OCCO2	89947844	MRMSVLDIPOHLFQ-QWRGUYRKSA-N	305.334	0.707	0	40	DCAB	
C[C@@H](C(=O)Nc1c[nH]cc(Br)c1=O)n1cncn1	89990572	OVWRVBONQMBZRK-LURJTMIESA-N	312.127	0.929	0	40	DCAB	
C[C@H](NC(=O)c1ccccc1)c1nnc(SCC(N)=O)n1C	409129646	VJLZCQBKYYWYOB-VIFPVBQESA-N	319.390	0.884	0	40	DCAB	
Cc1cc(=O)c(OCC(=O)NCCNc2ncccn2)c[nH]1	524735640	PCNXHGMDCKAHLP-UHFFFAOYSA-N	303.322	0.080	0	40	DCAB	
CS(=O)(=O)CCC(=O)NCc1nccn1Cc1ccccc1	75179511	GPCILSNALCJSGR-UHFFFAOYSA-N	321.402	0.982	0	40	DCAB	
O=C(O)c1ccc(Cl)c(S(=O)(=O)Nc2nnc[nH]2)c1	70160478	YWQJAASACZZAOR-UHFFFAOYSA-N	302.699	0.957	0	40	DCAB	
O=C(Cn1cccn1)N1CCO[C@@H](C(=O)N2CCCCCC2)C1	72392069	YVQKNUGFWOZKAS-CQSZACIVSA-N	320.393	0.513	0	40	DCAB	
COC[C@@H](C)S(=O)(=O)N1CCc2onc(C(=O)O)c2C1	571801155	IXHJDHQRQOQCRC-SSDOTTSWSA-N	304.324	0.096	0	40	DCAB	
CNC(=O)[C@@H]1C[C@H]2CN(CC3CCOCC3)C[C@H]2N1C(C)=O	96081545	ABJLRJRKLDBBLY-SOUVJXGZSA-N	309.410	0.080	0	40	DCAB	
O=C(c1cccnc1)N1CC[C@H]2[C@H]1CCN2S(=O)(=O)C1CC1	96055823	ZYUXZVGEVPNRHM-KGLIPLIRSA-N	321.402	0.863	0	40	DCAB	
Cc1cc(C)nc(N2CCC[C@H](C(=O)NCCN(C)C)C2)n1	95473697	VENRUZWPJVCZRT-AWEZNQCLSA-N	305.426	0.988	0	40	DCAB	
CC(=O)N1CC[C@@]2(C[C@@H](NS(=O)(=O)C3CC3)CCO2)C1	96206265	LHHXAAROXQTYLH-WCQYABFASA-N	302.396	0.238	0	40	DCAB	
CNC(=O)CN1CCO[C@H]2CN(Cc3ccc(C)s3)C[C@H]21	96054322	LTNVXUNLLZONBN-KGLIPLIRSA-N	309.435	0.688	0	40	DCAB	
CC(=O)NCC(=O)N1C[C@H]2CC[C@H](Oc3cccnc3)[C@H]2C1	257341582	ZKYPDJFTVFHZCU-SNPRPXQTSA-N	303.362	0.834	0	40	DCAB	
Cc1cccc(N2CCC[C@H](NC(=O)c3ccc(=O)[nH]n3)C2)n1	257242012	IAQFEJRKUFTCPL-LBPRGKRZSA-N	313.361	0.872	0	40	DCAB	
CS(=O)(=O)c1cn[nH]c1[C@H]1CCN(C(=O)c2ccno2)C1	257339973	ZDYYRBGMVREITA-QMMMGPOBSA-N	310.335	0.431	0	40	DCAB	
CC(=O)N1CCN([C@@H]2CN(C(=O)CC3CCCC3)C[C@H]2O)CC1	257335126	YIUCOURKMIMYNF-HZPDHXFCSA-N	323.437	0.303	0	40	DCAB	
O=C(NCCN1CCOCC1)N1CCN(Cc2ccco2)CC1	42951891	CHZGWJBDGASHQE-UHFFFAOYSA-N	322.409	0.439	0	40	DCAB	
Cc1noc(C2CCN(C(=O)C3=NN(C)C(=O)CC3)CC2)n1	53448426	LHDSWRXJJPZJGH-UHFFFAOYSA-N	305.338	0.692	0	40	DCAB	
Cn1cc([C@]2(C)CN(CC(=O)NCc3ccco3)CCO2)cn1	98020324	HTYSHXZIAUEILU-INIZCTEOSA-N	318.377	0.877	0	40	DCAB	
CC[C@H]1CCCN(CC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)C1	30144089	WDXLMZPGTSUMLI-JTQLQIEISA-N	320.393	0.758	0	40	DCAB	
C[C@H](C(=O)N[C@H]1CCS(=O)(=O)C1)n1cnc2ccccc21	30604708	LZWRNOSAYVCVIU-MNOVXSKESA-N	307.375	0.901	0	40	DCAB	
CNS(=O)(=O)c1ccc(CNC(=O)c2cc(C)no2)cc1	40498982	MZNDBDUXTHXKIM-UHFFFAOYSA-N	309.347	0.821	0	40	DCAB	
CCOC(=O)C1=NO[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12	100639131	ABFHOVXTVRLVQZ-JQWIXIFHSA-N	302.286	0.802	0	40	DCAB	
CN(C)C(=O)c1ccc(OCc2cc(=O)n(C)c(=O)n2C)cc1	40520308	ILNNUVDSKQEQJE-UHFFFAOYSA-N	317.345	0.365	0	40	DCAB	
CCOC(=O)c1cnn(C)c1NC(=O)c1c(C(=O)O)cnn1C	20614457	ZPNHIBJBHYJQIB-UHFFFAOYSA-N	321.293	0.281	0	40	DCAB	
CC(=O)N1CCCN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1	21437890	WPALOECQLZOZCT-UHFFFAOYSA-N	314.345	0.618	0	40	DCAB	
Cn1ccc(CN2CCO[C@H](CNc3cccnn3)C2)cc1=O	78893464	VVVWDGKZFOUNAZ-CQSZACIVSA-N	315.377	0.488	0	40	DCAB	
C[C@H](CN1CCOCC1)NC(=O)N[C@@H]1c2ccccc2C[C@@H]1O	79158583	VMXQWVYRALTCQO-UHOFOFEASA-N	319.405	0.665	0	40	DCAB	
COC[C@H](C)N1CCN(C(=O)COc2c(C)nn(C)c2C)CC1	79101769	XBUSRHWVNPRNDF-LBPRGKRZSA-N	324.425	0.595	0	40	DCAB	
O=C(C[C@@H](NC[C@@H]1CCCO1)C(=O)O)Nc1cccc(O)c1	4186583	WBCNTXYDQOVPSX-QWHCGFSZSA-N	308.334	0.943	0	40	DCAB	
CCNC(=O)c1cc(S(=O)(=O)N[C@@H](C)C(=O)O)cs1	6681602	UOXWHRJXUFBMCL-LURJTMIESA-N	306.365	0.249	0	40	DCAB	
O=C(NC1CCN(C(=O)c2ccco2)CC1)c1ccc(O)nn1	23054990	DRXCVWSYDCSPRM-UHFFFAOYSA-N	316.317	0.810	0	40	DCAB	
O=C1CN(C(=O)CCc2nc(-c3ccsc3)no2)CCN1	23420651	GHYQFKNCNDQRLO-UHFFFAOYSA-N	306.347	0.689	0	40	DCAB	
O=C(NCc1ccc2c(c1)OCO2)C(=O)NC[C@H]1CCCO1	3072967	HGRWRGLPUQFOJU-LLVKDONJSA-N	306.318	0.327	0	40	DCAB	
CC(=O)N1CCC(NC(=O)c2cnn(C)c2-n2cccc2)CC1	43076805	NGXXAZSGJMTHLF-UHFFFAOYSA-N	315.377	0.952	0	40	DCAB	
Cn1ccc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc1=O	43083040	MVPNLFPZNWXIER-UHFFFAOYSA-N	320.370	0.719	0	40	DCAB	
C[C@@H]1CCCN(S(=O)(=O)N[C@H](C)CN2CCOCC2)C1	106562643	QTOYWAZGNHJULI-CHWSQXEVSA-N	305.444	0.273	0	40	DCAB	
Cc1nccn1-c1ncccc1NC(=O)[C@@H]1CCS(=O)(=O)C1	57222135	LUKZWUYNWNJUEG-LLVKDONJSA-N	320.374	0.949	0	40	DCAB	
CN1CC[C@@H](C(=O)N2CCN(Cc3ccccn3)CC2)CC1=O	44336617	MEPMLRPDPHQFRG-CQSZACIVSA-N	316.405	0.594	0	40	DCAB	
CCOC(=O)C1=NN(c2ccccc2)[C@H](C(=O)NCCOC)C1	57824142	NLXDTNCGEMNIMD-AWEZNQCLSA-N	319.361	0.947	0	40	DCAB	
O=C(CN1CCO[C@@H](Cn2cccn2)C1)NCc1ccccn1	69391629	AIAONXMLZZRZPD-OAHLLOKOSA-N	315.377	0.295	0	40	DCAB	
CCCOCC(=O)N[C@@H](C)c1cccc(S(N)(=O)=O)c1	58392706	VKGBLSCWTYRKNA-JTQLQIEISA-N	300.380	0.938	0	40	DCAB	
CCN(C[C@@H]1CCOC1)C(=O)[C@H]1CCCN1S(C)(=O)=O	48262806	WUAIDQQOEFABMX-NWDGAFQWSA-N	304.412	0.295	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)N2C[C@H](C)OC[C@H]2C)n(C)c1	45449074	IFOVNAKLQOYTNM-ZJUUUORDSA-N	315.395	0.183	0	40	DCAB	
C/C=C/Cn1c(SCC(=O)OC)nc2c1c(=O)[nH]c(=O)n2C	13756547	FGXXEVONVAGPAZ-SNAWJCMRSA-N	324.362	0.265	0	40	DCAB	
CN(Cc1ccco1)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O	8734077	IMHDKWBUAJXXEO-UHFFFAOYSA-N	313.313	0.941	0	40	DCAB	
CC(C)CC(=O)Nc1ccnn1C1CCN(C(=O)CN)CC1	67840220	HXCAFMRQEDDKTM-UHFFFAOYSA-N	307.398	0.990	0	40	DCAB	
CNC(=O)Cc1csc(NC(=O)[C@H]2[C@H](C(=O)O)C2(C)C)n1	71285500	OKXVPTMQZOXUCH-RKDXNWHRSA-N	311.363	0.727	0	40	DCAB	
CN1CCN(C[C@H](CC(=O)Nc2cccc(O)c2)C(=O)O)CC1	71282767	UPAQLWJMTNRECG-LBPRGKRZSA-N	321.377	0.669	0	40	DCAB	
NC(=O)[C@@H](CNC(=O)c1cccc[n+]1[O-])Cc1ccc(F)cc1	68440138	HTJJSUVIGWDICW-GFCCVEGCSA-N	317.320	0.533	0	40	DCAB	
Cc1nn(C)c(C)c1C[C@H](C)C(=O)N1C[C@H]2[C@@H](C1)OCCN2C	84012079	VNKFGBHXSURZPN-KNXALSJPSA-N	320.437	0.757	0	40	DCAB	
CC(C)CCN1CCN(C(=O)N[C@H]2CCS(=O)(=O)C2)CC1	42871922	KMDSFPXJXSNEMZ-ZDUSSCGKSA-N	317.455	0.547	0	40	DCAB	
CN(C)C(=O)NC[C@@H]1CO[C@@H]2CN(Cc3ccccn3)C[C@@H]21	306142255	WUROSLRVFPGCPT-BPLDGKMQSA-N	304.394	0.800	0	40	DCAB	
N[C@@H]1c2ccccc2C[C@H]1NC(=O)N1CCC(CO)(CO)CC1	1551489227	IATKKFOBMDWPKZ-HUUCEWRRSA-N	319.405	0.388	0	40	DCAB	
CNS(=O)(=O)CCCn1nnc(-c2ccc(F)c(C)c2)n1	79309274	YEERFANFMDMOCI-UHFFFAOYSA-N	313.358	0.727	0	40	DCAB	
C1CO[C@H](CNc2nc(N3CCOCC3)c3n[nH]nc3n2)C1	70637489	IWBDVIZJLMQOIJ-VIFPVBQESA-N	305.342	0.175	0	40	DCAB	
O=C(NCCNC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)C1CC1	43944892	LFNBADIOGVZHMT-LBPRGKRZSA-N	319.361	0.271	0	40	DCAB	
O=C(O)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)N1CCC2(CC1)OCCO2	225745713	OVXSTZJSRAFVMV-NOOOWODRSA-N	309.318	0.006	0	40	DCAB	
CS(=O)(=O)N1CCC2(CC[C@H](C(=O)N3CCCO3)O2)CC1	96111144	XKJLIZSOZVWVOO-LLVKDONJSA-N	318.395	0.124	0	40	DCAB	
C[C@@H]1C[C@@H]1C(=O)N1CCN(CC(=O)Nc2ccncc2)CC1	96443480	HDPSLRGLKFZSJT-OCCSQVGLSA-N	302.378	0.820	0	40	DCAB	
COCC(=O)N1C[C@@H](O)[C@H](N2CCN(c3ccccc3)CC2)C1	257300144	RTCFBGGYPFMOCW-HZPDHXFCSA-N	319.405	0.027	0	40	DCAB	
CNC(=O)[C@@H]1CN(C)CCN(C(=O)c2cc(C(C)C)no2)C1	257268409	MLORPFHSJUXFRV-LLVKDONJSA-N	308.382	0.548	0	40	DCAB	
Cc1c[nH]nc1[C@H]1CCCCN1S(=O)(=O)N1CCOCC1	257326140	WVZRWQVTNHNFRS-GFCCVEGCSA-N	314.411	0.822	0	40	DCAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)[C@H]2COc3ccccc3O2)[C@@H]1O	585285444	DEFSLIHEVSZNKH-QZKOUSHUSA-N	323.345	0.060	0	40	DCAB	
CCCn1nccc1C(=O)N(C)[C@@H]1COC[C@@H](OC)[C@H]1OC	585288311	UWCUWTXCLJQVAP-MCIONIFRSA-N	311.382	0.794	0	40	DCAB	
Cn1nnnc1SCCC(=O)NC[C@@H]1Cc2ccccc2O1	56892953	DPNRJZWMEIXPLF-NSHDSACASA-N	319.390	0.812	0	40	DCAB	
Cc1ccc(C)c(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1	5055890	GLGHZEDNLHJSCR-UHFFFAOYSA-N	323.374	0.502	0	40	DCAB	
COC(=O)c1ccc(NC(=O)CCN2C(=O)CCC2=O)cc1	11637744	DOFYUZWXLPFPMK-UHFFFAOYSA-N	304.302	0.951	0	40	DCAB	
Cc1nn(C)cc1NC(=O)CC1CCN(S(C)(=O)=O)CC1	19748832	XAGQGGRDOWYQGV-UHFFFAOYSA-N	314.411	0.729	0	40	DCAB	
COCCN1C(=O)CN(C2CCN(C(=O)C3CC3)CC2)C1=O	239579042	DDXSOGZVCQTBTP-UHFFFAOYSA-N	309.366	0.298	0	40	DCAB	
CN1C(=O)[C@@H]2CN(c3ncnc4cc(F)ccc34)C[C@@H]2C1=O	1888847488	JYGPYYZWKLQFRL-PHIMTYICSA-N	300.293	0.820	0	40	DCAB	
COC1(CC(=O)N2CCC3(CC2)OCC(=O)N[C@@H]3C)CCC1	1614937134	HKRIPDLYJAKWSJ-GFCCVEGCSA-N	310.394	0.842	0	40	DCAB	
O=C(N[C@@H]1CC(=O)N(c2ccc(F)cc2)C1)NN1CCOCC1	5195217	WBRAYWZCRIHYML-GFCCVEGCSA-N	322.340	0.477	0	40	DCAB	
CSc1ccc([C@H]2NC(=O)NC3=C2C(=O)N(CCO)C3)cc1	12347135	OXWPLWFBOHWIFB-CYBMUJFWSA-N	319.386	0.851	0	40	DCAB	
COc1ccccc1CNC(=O)NCCNS(C)(=O)=O	31034377	DCUWHYIJPPFCJS-UHFFFAOYSA-N	301.368	0.044	0	40	DCAB	
CC[C@H](C)[C@H](NC(=O)CN1C[C@H](C)O[C@H](C)C1)C(=O)OC	20939068	SJRYLVZAMOWKNN-FMSGJZPZSA-N	300.399	0.800	0	40	DCAB	
NS(=O)(=O)CCCNC(=O)[C@H]1C[C@H]1c1c(F)cccc1F	76016652	CCRRKDXFGPPJFB-BDAKNGLRSA-N	318.345	0.863	0	40	DCAB	
CNC(=O)N(C)C(=O)c1ccccc1C(=O)N(C)C(=O)NC	1639091	ODOOSHVRADBELF-UHFFFAOYSA-N	306.322	0.509	0	40	DCAB	
CCn1cc([C@H]2C(C(N)=O)=C(C)N=C3SCC(=O)N32)cn1	2730126	WOSKQNIAMNDTLS-NSHDSACASA-N	305.363	0.648	0	40	DCAB	
CCn1c(N)c(C(=O)CN(C)c2ccc(F)cc2)c(=O)[nH]c1=O	53268537	AGLAIISMQWXPTQ-UHFFFAOYSA-N	320.324	0.597	0	40	DCAB	
CNS(=O)(=O)c1cccc(C(=O)NCCn2ccnc2)c1	42720910	MKGNPTJPAKZMFV-UHFFFAOYSA-N	308.363	0.221	0	40	DCAB	
CC(=O)N1CCC[C@H](C(=O)N[C@@H](C(N)=O)c2ccccc2)C1	55209606	ARGLMOCWHTUFEO-UONOGXRCSA-N	303.362	0.588	0	40	DCAB	
CC(=O)NCC1CCN(CC(=O)Nc2cc(C)nn2C)CC1	47772877	ZKSIPSIJNWZNQK-UHFFFAOYSA-N	307.398	0.515	0	40	DCAB	
Cc1noc([C@H]2CCCN(CC(=O)N3CCO[C@@H](C)C3)C2)n1	106827943	DRDBOMQNAOBIOU-AAEUAGOBSA-N	308.382	0.805	0	40	DCAB	
O=C(NC[C@H]1CCS(=O)(=O)C1)c1cc(-c2ccco2)[nH]n1	44227297	XZKVBIHDPHKSNE-SECBINFHSA-N	309.347	0.834	0	40	DCAB	
O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)NC[C@@H]1CCCO1	104217696	YOFGUGKCUZFQGX-NARNDRFESA-N	304.346	0.089	0	40	DCAB	
CC(C)c1noc([C@@H](C)N2CCN(CC(=O)N(C)C)CC2)n1	58215898	XZEMLCVSMHYOOR-GFCCVEGCSA-N	309.414	0.960	0	40	DCAB	
C[C@H](C(N)=O)S(=O)(=O)Cc1cc(Cl)c2c(c1)OCO2	44938203	JXJHFUAJQBHDHA-ZCFIWIBFSA-N	305.739	0.857	0	40	DCAB	
CN(C)S(=O)(=O)N[C@H]1CCCN(C(=O)c2ccccc2)C1	58304571	HYAHBAKDCOXRGT-ZDUSSCGKSA-N	311.407	0.687	0	40	DCAB	
O=C(CNC(=O)N[C@H]1CCS(=O)(=O)C1)Nc1ccccc1	36358878	SYOWMEKTDROWDL-NSHDSACASA-N	311.363	0.111	0	40	DCAB	
Cn1nnnc1SCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1	3365204	MEOZJUYCDRBJKF-UHFFFAOYSA-N	305.323	0.111	0	40	DCAB	
C[C@H]1CCCN(S(=O)(=O)N[C@H](C(N)=O)c2ccccc2)C1	45799291	OIXLPRNPUNOANN-AAEUAGOBSA-N	311.407	0.779	0	40	DCAB	
Cc1c(CCC(=O)NCC(=O)O)c(=O)oc2cc(O)ccc12	4061417	GGYVWOYJQAWFOH-UHFFFAOYSA-N	305.286	0.940	0	40	DCAB	biogenic
O=C(NCCO)[C@H](C(=O)c1ccccc1)n1ccccc1=O	4435593	CXWZWHVDSXRFGG-AWEZNQCLSA-N	300.314	0.381	0	40	DCAB	
Cc1ccc(CNCCN2CCN(S(C)(=O)=O)CC2)nc1	97015917	DAVADFHRHASQIT-UHFFFAOYSA-N	312.439	0.057	0	40	DCAB	
C[C@@H](NC(=O)[C@@H]1CCC(=O)NC1)c1nnc2n1CCCCC2	69350116	RMGHHVUWBSEXLF-GHMZBOCLSA-N	305.382	0.708	0	40	DCAB	
CCOc1ccc(C[C@@H](CNS(=O)(=O)CC)C(N)=O)cc1	69371673	HXGBCFGPNQVRQJ-LBPRGKRZSA-N	314.407	0.669	0	40	DCAB	
CC(C)c1cc(N[C@H](C)C(=O)N2CCOCC2)n2ncnc2n1	69485376	OLRQLYCMAPCLOD-LLVKDONJSA-N	318.381	0.907	0	40	DCAB	
C[C@H](C(=O)N1CCN(C[C@@H](O)C(C)(C)C)CC1)n1ccnc1	69770364	BHIJCXRBSFKNMR-ZIAGYGMSSA-N	308.426	0.995	0	40	DCAB	
COCCn1nc(C(=O)N2CCN3CCCC[C@@H]3C2)ccc1=O	71839924	JSCQDAYMSSSQPI-CYBMUJFWSA-N	320.393	0.200	0	40	DCAB	
CC(C)N1N=C(C(=O)N[C@H]2CCc3nccn3C2)CCC1=O	72271688	OYQGCHQHCLSPGS-NSHDSACASA-N	303.366	0.701	0	40	DCAB	
COc1ccccc1[S@@](=O)CC(=O)N[C@@H]1CCCCNC1=O	95394028	NOPORXBWSSPVKK-RKFFSXRUSA-N	324.402	0.588	0	40	DCAB	
CC(C)[C@@H]1CN(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)CCO1	95465808	NBQLCJOOTSPXOS-XQQFMLRXSA-N	306.428	0.697	0	40	DCAB	
COc1cccc(CNC(=O)CNC(=O)C2CCOCC2)c1	89470040	ZFEJQKCOUAWJIH-UHFFFAOYSA-N	306.362	0.854	0	40	DCAB	
COc1ccnc(N2CCC[C@@H]2C(=O)N2CCN(C)CC2)n1	75123755	QHXWCWCNDSIEFG-GFCCVEGCSA-N	305.382	0.228	0	40	DCAB	
Cc1nnc2n1C[C@H](CNCCN1C(=O)NC(C)(C)C1=O)CC2	89740898	QFWLZORHMHQPEW-NSHDSACASA-N	320.397	0.069	0	40	DCAB	
O=C(O)c1ccc(NCCO)c(S(=O)(=O)NC2CC2)c1	217440631	ZWWSAGCBCDBHEC-UHFFFAOYSA-N	300.336	0.230	0	40	DCAB	
Cc1ccc(-c2nnn(Cc3nnn[nH]3)n2)cc1-n1cccn1	39389358	HZGKKYDXOSQEPS-UHFFFAOYSA-N	308.309	0.396	0	40	DCAB	
CCOC(=O)/C(C(N)=O)=C1/OC(c2ccc(OC)cc2)=NN1C	33780290	ABMFBJSLJIYSNA-SDNWHVSQSA-N	319.317	0.579	0	40	DCAB	
CN(C)S(=O)(=O)c1cccc(-c2nnc3n2CCOC3)c1	563432325	MKLWAXRGQIZEAR-UHFFFAOYSA-N	308.363	0.726	0	40	DCAB	
CCOC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)C(=O)N(C)C3=O)C1	45958493	QSONKOGYFHFLNJ-VIFPVBQESA-N	316.313	0.828	0	40	DCAB	
COc1cccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@](CO)(O4)[C@@H]3C2=O)c1	222317098	YOOUOWNQQMTESH-ZWUHOBOKSA-N	301.298	0.501	0	40	DCAB	
O=C(NC1CC1)[C@@H]1CCCN(c2nc3nc[nH]c(=O)c3s2)C1	40478776	KOUCXUPRKJMTOJ-MRVPVSSYSA-N	319.390	0.875	0	40	DCAB	
Cc1ccc(-n2c(=O)[nH]c(C(=O)O)c(CN(C)C)c2=O)c(C)c1	222659874	SQAOWBZPHXGZFV-UHFFFAOYSA-N	317.345	0.902	0	40	DCAB	
O=C(NCC1CC1)[C@@H]1C[C@@H]2CCN(c3ncccn3)C[C@@H]2O1	97953602	NNKMVIYUNLRQDT-IHRRRGAJSA-N	302.378	0.987	0	40	DCAB	
CNC(=O)CO[C@@H]1COC2(CCN(Cc3[nH]cnc3C)CC2)C1	96073120	QREXWGFQDQDOAE-ZDUSSCGKSA-N	322.409	0.604	0	40	DCAB	
Cn1ccc(C(=O)N2CCC[C@H](n3cnc(C(N)=O)n3)C2)c1	331830064	QYBSXOOULDTFBL-NSHDSACASA-N	302.338	0.193	0	40	DCAB	
CCn1nnc2c1[C@H](COC)CN(C(=O)c1cnoc1C)C2	96068850	OSOZVZKWSWRHLF-JTQLQIEISA-N	305.338	0.980	0	40	DCAB	
CC(=O)N1CCO[C@@](C)(C(=O)N2CCN(C3CCCC3)CC2)C1	257246646	IVBWXLMJEDNMRR-QGZVFWFLSA-N	323.437	0.711	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(C)=O)CCN(C(=O)Cc2cccs2)C1	257241362	HXUMJGJZLWJZTE-GFCCVEGCSA-N	323.418	0.344	0	40	DCAB	
C[C@@]1(C(=O)N2CCOCC2)CN(Cc2cncs2)CCO1	257302478	SDBRYSXKJRUWGD-AWEZNQCLSA-N	311.407	0.593	0	40	DCAB	
Cc1cn(C)c([C@H]2CCCN(C(=O)CN3CCOCC3)C2)n1	257303295	SGQHHXQGHAYDRB-AWEZNQCLSA-N	306.410	0.767	0	40	DCAB	
O=S1(=O)CCc2nnc(-c3ccc4c(c3)OCO4)n2CC1	630951991	SVWVVEMEQVHNHB-UHFFFAOYSA-N	307.331	0.645	0	40	DCAB	
CN(C)CCN1CCO[C@H]2CCN(c3ncccn3)CC[C@@H]21	96249259	KQEJBPLRUQMTOP-GJZGRUSLSA-N	305.426	0.708	0	40	DCAB	
CC(C)C(=O)N1Cc2ccnn2[C@H](C(=O)N2CCCCO2)C1	575404652	OVCPIWZAWXAQTA-ZDUSSCGKSA-N	306.366	0.976	0	40	DCAB	
CN(C)C[C@@H]1CN(C[C@H](O)COc2ccc(F)cc2)CCO1	69819107	FXWJXDPHXCUOQR-GOEBONIOSA-N	312.385	0.828	0	40	DCAB	
CC(=O)N1CCC(C(=O)N2CC(Oc3ccncc3)C2)CC1	591047210	OJHSOGDBMOAPHD-UHFFFAOYSA-N	303.362	0.930	0	40	DCAB	
O=C1CCCN1CCN1CCS(=O)(=O)[C@@H]2CCCC[C@@H]21	89818769	CHIDPUWZXUMZMQ-QWHCGFSZSA-N	300.424	0.650	0	40	DCAB	
COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(C)C=C[C@]3(CO)O2)cc1	5050401	JPXYOHRMGCSPPY-BQGCOEIASA-N	315.325	0.891	0	40	DCAB	
O=C(O)[C@H]1[C@@H]2C=C[C@@]3(CN(c4ccc5c(c4)OCO5)C(=O)[C@@H]13)O2	5450948	SLPZEBLBIJOIBQ-VFFTVRQLSA-N	315.281	0.786	0	40	DCAB	
C[C@@H](O)CNS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)(C)O2	12187654	XODZHMJCBGXKRY-MRVPVSSYSA-N	314.363	0.455	0	40	DCAB	
CS(=O)(=O)NCCn1nc(-c2cnccn2)cc1C1CC1	238966004	YYPWLUQREAQAGG-UHFFFAOYSA-N	307.379	0.767	0	40	DCAB	
CCOC(=O)C1=CN(C[C@H]2CCCO2)S(=O)(=O)N=C1C	1889096835	KKNALMFNPCJYQA-SNVBAGLBSA-N	302.352	0.634	0	40	DCAB	
COc1nc(OC)nc(N2CC(COc3cccnc3)C2)n1	1889114275	SFORNNONWHXIEY-UHFFFAOYSA-N	303.322	0.799	0	40	DCAB	
COC[C@@H]1CN(C(=O)CCc2cncnc2)Cc2cn(C)nc21	1614932425	KYVCMDJMTOAICG-AWEZNQCLSA-N	315.377	0.915	0	40	DCAB	
COc1cnc(O[C@H]2CCN(c3cc(N(C)C)ncn3)C2)nc1	2087128245	MZPCPKMERRVLIN-NSHDSACASA-N	316.365	0.999	0	40	DCAB	
COCCNC(=O)c1ccc2n1CCN(C(=O)C1(F)CC1)CC2	1565546536	GICVJKPKRNMUMX-UHFFFAOYSA-N	323.368	0.751	0	40	DCAB	
CC(C)NC(=O)[C@H]1CCc2c(C(=O)NCCCCO)ncn2C1	2055717942	KPEVYWWTKJLIQY-LBPRGKRZSA-N	322.409	0.472	0	40	DCAB	
O=C(NC[C@@]1(O)C=CCCC1)C(=O)Nc1ccc2c(c1)OCO2	606440384	JIPCSGHFJZKHCH-MRXNPFEDSA-N	318.329	0.941	0	40	DCAB	
COC[C@@](O)(CNC(=O)c1cccn(C)c1=O)c1ccccc1	575604287	VVRJRJFBKCSSMT-KRWDZBQOSA-N	316.357	0.649	0	40	DCAB	
COC(=O)CSc1nnnn1-c1cccc(NC(C)=O)c1	32772309	SRHAOEYWZQAAIL-UHFFFAOYSA-N	307.335	0.886	0	40	DCAB	
CC(=O)c1ccc(NC(=O)CSc2n[nH]c(=O)[nH]c2=O)cc1	2607000	RDHLYVUVIJMUEM-UHFFFAOYSA-N	320.330	0.392	0	40	DCAB	
CC(C)C[C@@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O	1532730	VGGGPCQERPFHOB-MCIONIFRSA-N	308.378	0.533	0	40	DCAB	in-man
O=C(O)C1=C[C@H](c2ccc3c(c2)OCCO3)n2nnnc2N1	102742032	CDDJQRHRUJTQRI-SECBINFHSA-N	301.262	0.428	0	40	DCAB	
CS(=O)(=O)c1ccc(C(=O)CNC(=O)CCC(=O)O)cc1	57218527	CRHUQDJXIUENJB-UHFFFAOYSA-N	313.331	0.254	0	40	DCAB	in-vitro
CS(=O)(=O)N[C@@H](C(N)=O)c1cccc(Br)c1	58265448	IZTGMWHFSRHLDH-MRVPVSSYSA-N	307.169	0.525	0	40	DCAB	
Cc1ccc(S(=O)(=O)NC(C)C)cc1C(=O)OCCO	22988201	FGNCSXKXLZEJFU-UHFFFAOYSA-N	301.364	0.831	0	40	DCAB	
Cc1cn2c3c(=O)n(CC(C)C)c(=O)n(C)c3nc2n1CCO	8709849	WVQKNRSIGXOMGB-UHFFFAOYSA-N	319.365	0.106	0	40	DCAB	
O=S1(=O)C[C@H](O)[C@@H](NC2CCN(Cc3ccccc3)CC2)C1	13732922	ADFGMMYADXUAPZ-HOTGVXAUSA-N	324.446	0.399	0	40	DCAB	
O=C1OCCN1CCn1cnc2sc3c(c2c1=O)CCNC3	65395364	LRIXPFSNITZUKT-UHFFFAOYSA-N	320.374	0.556	0	40	DCAB	
CN(Cc1nnc2n1CCC2)C(=O)[C@@H]1CC(=O)N(CC2CC2)C1	65591366	YVIPTFHZWFNFNS-GFCCVEGCSA-N	317.393	0.441	0	40	DCAB	
O=C(COC(=O)Cn1cnnn1)N[C@H]1CCCc2ccccc21	7036344	XDTFNXVRHJQEQJ-ZDUSSCGKSA-N	315.333	0.410	0	40	DCAB	
CCOC[C@@H](O)CN1CCN(C(=O)Cc2ccc(F)cc2)CC1	69739963	YNMACMMSYKYZQU-INIZCTEOSA-N	324.396	0.910	0	40	DCAB	
O=C(O[C@H]1CCS(=O)(=O)C1)c1ccc(N2CCNC2=O)cc1	69778422	QBDOIVIWANFJIW-LBPRGKRZSA-N	324.358	0.560	0	40	DCAB	
CCc1nnc(CN2CCN(CC(=O)NCC(C)C)CC2)o1	95946902	LDASFMLUMMIPEW-UHFFFAOYSA-N	309.414	0.522	0	40	DCAB	
C[C@@H](C(=O)NC[C@H](O)COc1ccc(F)c(F)c1)N(C)C	89496702	HNQHWTNQZIONNE-UWVGGRQHSA-N	302.321	0.771	0	40	DCAB	
Cc1ccc(CNC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)o1	28223434	GFJJZHASINIWLY-LLVKDONJSA-N	300.380	0.876	0	40	DCAB	
O=C(NCCc1nnc2ccccn12)c1cc2c([nH]c1=O)CCC2	89878861	OYTDSMJURIWKID-UHFFFAOYSA-N	323.356	0.879	0	40	DCAB	
CCSc1nc(N2CCOCC2)c2cnn(CCN)c2n1	26421757	ZDBBWXARHFUMFF-UHFFFAOYSA-N	308.411	0.734	0	40	DCAB	
C[C@H](CNC(=O)NC[C@@H]1CN(C)CCN1C)Oc1ccccc1	73060658	VGJGUROWVVBEIT-HUUCEWRRSA-N	320.437	0.999	0	40	DCAB	
Cc1nnsc1C(=O)Nc1nn(C)c2c1C[C@@H](C)C(=O)N2	35597789	KBEXKSZYPXXHBA-RXMQYKEDSA-N	306.351	0.963	0	40	DCAB	
Cn1c(C(F)(F)F)nn(CCNC(=O)c2ccco2)c1=O	85555753	WOSGQHBCJYOJEZ-UHFFFAOYSA-N	304.228	0.624	0	40	DCAB	
COCC(=O)Nc1cc(S(=O)(=O)NC(C)C)ccc1OC	223645149	YIWPUSJZAHXQTF-UHFFFAOYSA-N	316.379	0.967	0	40	DCAB	
CC(C)C[Sn]12OCCN(CCO1)CCO2	195996355	QZJMNMMMSCPKBS-UHFFFAOYSA-N	321.993	0.960	0	40	DCAB	
CN1CCS(=O)(=O)[C@@H]2CCN(C(=O)C(C)(C)C)CC[C@@H]21	96251530	WYUXXXREIVSSOP-NWDGAFQWSA-N	302.440	0.752	0	40	DCAB	
CN(C)CCOCc1nnc2n1CCN(C(=O)c1ccc[nH]1)C2	96259020	UBVRCTDNLAPMOE-UHFFFAOYSA-N	318.381	0.340	0	40	DCAB	
CC[C@@H](C)N(C)C(=O)c1nc2c(o1)CN(S(C)(=O)=O)C2	96254369	TXHJPKVJDBPHCT-MRVPVSSYSA-N	301.368	0.820	0	40	DCAB	
Cc1noc([C@]23COC[C@H]2CN(C(=O)c2cscn2)C3)n1	96110041	OQYLYYBOXDLIBZ-NOZJJQNGSA-N	306.347	0.875	0	40	DCAB	
Cn1cnnc1S(=O)(=O)C1CN(C(=O)/C=C/c2ccco2)C1	244983876	IUWKMHOAJQGAID-UHFFFAOYSA-N	322.346	0.106	0	40	DCAB	
CCn1cc(C(=O)NC[C@]2(O)CCN(c3cnccn3)C2)cn1	257226451	FKQRPKKPVDTTFQ-OAHLLOKOSA-N	316.365	0.064	0	40	DCAB	
CC(=O)N1CC2(CCN(C(=O)c3cnco3)CC2)C[C@]1(C)CO	257263029	LOBPPFIEZCCHBJ-OAHLLOKOSA-N	321.377	0.900	0	40	DCAB	
CNC(=O)CC[C@]1(O)CCCN(C(=O)CCc2cccnc2)C1	585277079	JTXFNVSYDOHGKX-QGZVFWFLSA-N	319.405	0.894	0	40	DCAB	
O=C(CN1CCC[C@H](NC(=O)C2CC2)C1)NCc1ccco1	1436708473	YKQFHZSQLVBOTB-ZDUSSCGKSA-N	305.378	0.886	0	40	DCAB	
Cc1cnn(C[C@@H]2CCCN2C(=O)CCNS(C)(=O)=O)c1	69951901	MGKDKWDFFQXEGU-LBPRGKRZSA-N	314.411	0.122	0	40	DCAB	
COC(=O)c1ccc(/C=C/C(=O)N2CCC[C@@H]2C(N)=O)cc1	71846963	YMTGKXFVHVZFLW-YSKGHYERSA-N	302.330	0.963	0	40	DCAB	
O=C(Cn1nnc2ccccc2c1=O)OCC(=O)c1ccc[nH]1	16258734	FDMADPFJCJTLOZ-UHFFFAOYSA-N	312.285	0.546	0	40	DCAB	
O=C1CN(CCS(=O)(=O)c2ccc(Cl)cc2)CCN1	23816664	JYQCKDQMOVZHAE-UHFFFAOYSA-N	302.783	0.546	0	40	DCAB	
O=C(O)[C@@H]1COCCN1S(=O)(=O)c1ccc(Cl)cc1F	88376742	MFRVWHRJVWTJIY-VIFPVBQESA-N	323.729	0.953	0	40	DCAB	
Cc1nc(N2C[C@@H]3CN(c4ncccn4)C[C@@H]3C2)nc(O)c1F	2086939587	GTBSMNNIFHQHRS-PHIMTYICSA-N	316.340	0.992	0	40	DCAB	
O=C1COC(=O)N1CCNS(=O)(=O)c1ccc(F)c(F)c1	575616347	LKVIUGCNMLBFQH-UHFFFAOYSA-N	320.273	0.222	0	40	DCAB	
CCOc1ccc(C(=O)N2CC(CN3C(=O)CCC3=O)C2)cn1	585148943	QSMVWWFXLYDSSA-UHFFFAOYSA-N	317.345	0.701	0	40	DCAB	
Cc1oc2nc[nH]c(=O)c2c1C(=O)NCC(=O)NC(C)(C)C	31494077	QEYJHBBQFQGFGH-UHFFFAOYSA-N	306.322	0.469	0	40	DCAB	
C[C@H](CNC(=O)Cn1c(=O)n(C)c2ccccc21)N1CCCC1	40522589	AEQVIEOVNPHYSK-CYBMUJFWSA-N	316.405	0.941	0	40	DCAB	
CN1CCc2c(sc3c2c(NCCO)nc2nnnn23)C1	20533405	URCDDWPIVGZRTF-UHFFFAOYSA-N	305.367	0.126	0	40	DCAB	
COCCCNC(=O)C1CCN(c2ccc3nncn3n2)CC1	20729587	VIUGFGZMLBADOB-UHFFFAOYSA-N	318.381	0.493	0	40	DCAB	
CCn1ccnc1CN1C[C@@H](N2CCN(C(C)=O)CC2)[C@H](C)C1	76055322	XGUPLTHIODVOLO-GDBMZVCRSA-N	319.453	0.887	0	40	DCAB	
CC(=O)OCc1c[n+]([O-])c(C)c(OC(C)=O)c1COC(C)=O	1659951	VBYQEIHOBHOISZ-UHFFFAOYSA-N	311.290	0.680	0	40	DCAB	
CCCn1c(=O)c2c(nc3n2CC(C)=NN3C(C)C)n(C)c1=O	10329783	GGYZBURGQGDWDU-UHFFFAOYSA-N	318.381	0.911	0	40	DCAB	
O=C(CCNC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1)NC1CC1	12321137	FGPUZXRYZAQYDG-GFCCVEGCSA-N	315.373	0.824	0	40	DCAB	
COCCN1CCN(CC(=O)NCCc2cccs2)CC1	22916546	LIEPPKVPDXSMEC-UHFFFAOYSA-N	311.451	0.671	0	40	DCAB	
NC(=O)CN1CCC[C@H](C(=O)NCc2cccc3[nH]ccc23)C1	55282811	XETVMZBYBCBUPQ-ZDUSSCGKSA-N	314.389	0.981	0	40	DCAB	
CN1N=C(C(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)CCC1=O	47501970	OAJJFTIVUNCYIK-UHFFFAOYSA-N	316.239	0.940	0	40	DCAB	
CC(=O)Nc1cc(NC(C)=O)cc(C(=O)O[C@@H](C)C(N)=O)c1	28851519	SQNRGDHYCIRVDY-ZETCQYMHSA-N	307.306	0.634	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@]2(C[C@@H](Nc3ncccn3)CO2)C1	107730942	ZSFCLPJQJQLJMZ-DGCLKSJQSA-N	312.395	0.472	0	40	DCAB	
C[C@@H]1Cc2ccccc2N1C(=O)CN[C@H]1C=CS(=O)(=O)C1	58163974	SZUWOVFFWVTLJS-YPMHNXCESA-N	306.387	0.865	0	40	DCAB	
CNC(=O)NC(=O)CNc1ccc(C)cc1OCC(=O)N(C)C	58159707	XVHCSFQATDQWNO-UHFFFAOYSA-N	322.365	0.330	0	40	DCAB	
CC(C)CN1CCO[C@@H](CNC(=O)CN2CCSC2=O)C1	44874988	VTFFKUICVORGDW-LBPRGKRZSA-N	315.439	0.628	0	40	DCAB	
O=C(NCCn1cc(Cl)cn1)[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1C(=O)O	101633894	HFXHXQGIWDVJDK-MMWGEVLESA-N	313.741	0.531	0	40	DCAB	
O=C(CN1CCN(C(=O)c2cc(C3CC3)[nH]n2)CC1)NC1CC1	45054187	LHEGQZLTBKQIEM-UHFFFAOYSA-N	317.393	0.324	0	40	DCAB	
O=C(O)Cn1nc(N2CCN(c3ccccc3)CC2)ccc1=O	8595582	CDOQJNJHONPZQT-UHFFFAOYSA-N	314.345	0.655	0	40	DCAB	
NCCS(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1	11755724	XJYLOXJZEKSNCD-UHFFFAOYSA-N	303.815	0.751	0	40	DCAB	
O=C1CN(C[C@H](O)CO[C@@H]2CCCc3ccccc32)CCN1	12875849	UNLZBCJIGFPMQN-GOEBONIOSA-N	304.390	0.873	0	40	DCAB	
O[C@@H](CN1CCN(c2ccc3nncn3n2)CC1)c1ccccc1	69814836	NGPRODABSJMFNR-HNNXBMFYSA-N	324.388	0.980	0	40	DCAB	
O=C1[C@@H]2[C@@H]3C[C@@H]([C@@H](O)[C@H]3O)[C@H]2C(=O)N1c1ccccc1Cl	13512257	HMMPSZDOEBFYEE-FJDQCGBZSA-N	307.733	0.817	0	40	DCAB	
COC(=O)CNC(=O)[C@@H]1CCCN1C(=O)OCC(F)(F)F	68717479	IUPQETILXFMZOE-ZETCQYMHSA-N	312.244	0.439	0	40	DCAB	
CN1CCC[C@@H]1[C@@H]1CCCN1C(=O)[C@@H]1CCS(=O)(=O)C1	69487220	DHQCJGRQXRNXMQ-UPJWGTAASA-N	300.424	0.506	0	40	DCAB	
Cc1cc(NC(=O)CN2CCc3cnc(C)nc3C2)n(C)n1	69420340	LJNBKLAVIBIWRK-UHFFFAOYSA-N	300.366	0.824	0	40	DCAB	
C[C@@H](CNc1cc(N2CCC[C@@H]2CO)ncn1)N1CCOCC1	72276094	WIMCNWSAXYBZTD-UONOGXRCSA-N	321.425	0.570	0	40	DCAB	
COCCCN(C)CCNC(=O)c1cccc2c1OCC(=O)N2	72295863	VIVRSRSMRQOUMC-UHFFFAOYSA-N	321.377	0.716	0	40	DCAB	
CC(C)CC(=O)N1CC2(C1)OCC[C@H]2COCC(=O)N(C)C	306126020	DJMRZALUBQSUHH-ZDUSSCGKSA-N	312.410	0.755	0	40	DCAB	
O=C1NC[C@@H](C(=O)NC[C@H](c2ccco2)N2CCCCC2)N1	89794423	XVPPRSQTKUINDN-NWDGAFQWSA-N	306.366	0.604	0	40	DCAB	
C[C@@H](C(=O)N1CCN(CCO)CC1)c1ccc2c(c1)OCCO2	75604563	ZQMQPIXOBCTGAT-CYBMUJFWSA-N	320.389	0.698	0	40	DCAB	
Cc1cnn(CCC(=O)N2CCC[C@@H]2C(=O)N2CCOCC2)c1	79001316	BCWKWDJNUSEGNP-CQSZACIVSA-N	320.393	0.431	0	40	DCAB	
C[C@]1(NC(=O)c2ccc3c(c2)CCC(=O)N3)CCS(=O)(=O)C1	44890028	JXEBIYDVEDVHSH-HNNXBMFYSA-N	322.386	0.878	0	40	DCAB	
COCCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2C	225671946	BSJKVUTZOUQTQE-UHFFFAOYSA-N	302.377	0.525	0	40	DCAB	
Cc1nn(C)c2cn([C@@H](C)C(=O)NCc3cnn(C)c3)nc12	41123794	KLWLLQLCFALHSP-JTQLQIEISA-N	301.354	0.689	0	40	DCAB	
CCC[C@@H]1CN(C(=O)c2cn[nH]c2)CCN1C(=O)c1cn[nH]c1	332123499	XFZHJNCHHAFRSV-CYBMUJFWSA-N	316.365	0.900	0	40	DCAB	
CCN(C[C@H]1CCN(S(=O)(=O)N(C)C)C1)CC(F)(F)F	96449253	XVNKVSBPJQTUKB-SNVBAGLBSA-N	317.377	0.999	0	40	DCAB	
Cc1cc(C)nc(N2C[C@@H](O)[C@H](NC(=O)c3cscn3)C2)n1	257313576	UTGGFIDIFRQRAV-ZYHUDNBSSA-N	319.390	0.529	0	40	DCAB	
CC(=O)NCc1ccnc([C@H]2CCCN2CC(=O)N(C)C)n1	257247813	JAQGFMZHDQDKGC-CYBMUJFWSA-N	305.382	0.338	0	40	DCAB	
C[C@@H]1C[C@@H]1C(=O)N1CCN(C(=O)CCCn2ccnc2)CC1	72297613	JMBMPNDOLWELNT-KGLIPLIRSA-N	304.394	0.990	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CCN(Cc2c[nH]nc2-c2cccnc2)C1	93531384	FTKDNTPLVPLPIC-CYBMUJFWSA-N	321.406	0.595	0	40	DCAB	
CNCc1cc(N(C)C)nc([C@H]2CCCN2C(=O)COC)n1	19760793	SBCQMZBQAJRZSB-GFCCVEGCSA-N	307.398	0.572	0	40	DCAB	
CCC(=O)N1CCN(Cc2nnnn2-c2ccccc2)CC1	23134142	RTJDHNLDKZSJOV-UHFFFAOYSA-N	300.366	0.717	0	40	DCAB	
O=C([C@H]1CN(Cc2ccccc2F)CCO1)N1CCOCC1	1889119396	KSUJCKFEOYKZBQ-OAHLLOKOSA-N	308.353	0.885	0	40	DCAB	
CCn1ccc(C(=O)N2CC[C@@H]3OCC(=O)N(C)C[C@H]3C2)n1	2037985114	YCKQGWXCBIYOFE-AAEUAGOBSA-N	306.366	0.222	0	40	DCAB	
CNC(=O)[C@@H]1C[C@H]2CN(C(=O)Cc3ccc(F)cn3)C[C@H]2N1C	1565544743	PKLRAIBKAKWUGR-LEWSCRJBSA-N	320.368	0.040	0	40	DCAB	
O=C(O)CCc1nn2c3ccccc3n(CC(=O)O)c2nc1=O	33398	IBSCUNBMGSFHGD-UHFFFAOYSA-N	316.273	0.146	0	40	DCAB	
O=C([C@H]1CN(c2ncccn2)CCO1)N1CCC(F)(F)CC1	2086883004	RBBFUUQYGJXHBA-LLVKDONJSA-N	312.320	0.940	0	40	DCAB	
COc1ccc(CC(=O)N2CC(CN3C(=O)CCC3=O)C2)cc1	618255400	CCXLXVXDUZGPEH-UHFFFAOYSA-N	316.357	0.845	0	40	DCAB	
Cc1ccc(S(=O)(=O)/N=c2/ccccn2CC(N)=O)cc1	100089354	VWSFQTLEXQGJRJ-PEZBUJJGSA-N	305.359	0.571	0	40	DCAB	
O=C(NCCCN1CCCC1=O)c1ccccc1-n1cnnn1	40488817	GKWKVLDAQHGRMQ-UHFFFAOYSA-N	314.349	0.405	0	40	DCAB	
COC[C@H](C)NC(=O)C1=NN(c2ccc(C)cc2)C(=O)CN1	32660615	XWPKDGFQGMJLDF-NSHDSACASA-N	304.350	0.396	0	40	DCAB	
CCCS(=O)(=O)N1CCC(C(=O)N2CCOCC2)CC1	263253	NUKZRFNSWOXVGX-UHFFFAOYSA-N	304.412	0.297	0	40	DCAB	
COC(=O)CC[C@H](C(=O)OC)N1C(=O)c2ccccc2C1=O	1707407	AGWBTFOIAUGNNH-LLVKDONJSA-N	305.286	0.777	0	40	DCAB	
C[C@H]1CN(C(=O)C2=NN(c3ccccc3)C(=O)[C@@H](C)N2)CCO1	32920240	DOQUTMKGDJRIJM-NWDGAFQWSA-N	316.361	0.572	0	40	DCAB	
CC(C)COC(=O)N[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O	4974728	INHTZSHVHMIHHB-QXFUBDJGSA-N	316.379	0.884	0	40	DCAB	
Cc1ncc(CN(C)[C@@H](C)C(=O)N2CCC[C@H](C(N)=O)C2)s1	53154133	OZSKXULPROJVOQ-JQWIXIFHSA-N	324.450	0.996	0	40	DCAB	
C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCCCO	8218558	DVYAMVGJQLEWDA-VIFPVBQESA-N	320.798	0.505	0	40	DCAB	
CCCn1c(=O)n(CC(=O)Nc2ncn[nH]2)c2ccccc21	23141586	AREKHURTTUKMDH-UHFFFAOYSA-N	300.322	0.970	0	40	DCAB	
O=C(CN1C2=NCCCN2c2ccccc21)N1CCOCC1	100833600	DOGCOLAHOBHKPN-UHFFFAOYSA-N	300.362	0.932	0	40	DCAB	
COC(=O)C[C@H]1C(=O)NCCN1C(=O)c1cc2ccccc2[nH]1	25023822	ZVEXHNPBLUMVPG-ZDUSSCGKSA-N	315.329	0.672	0	40	DCAB	
CC[C@@H](C)[C@H](NC(=O)c1cccc(-n2cnnn2)c1)C(=O)OC	20427155	LOQGOIGAFGNWAC-MFKMUULPSA-N	317.349	0.980	0	40	DCAB	
O=C(/C=c1/sc2n(c1=O)CCN=2)Nc1cccc(Cl)c1	108543954	DVQGXBXVKOWLLL-JXMROGBWSA-N	307.762	0.616	0	40	DCAB	
CC(=O)N1CCCN(CCn2nc3ccccn3c2=O)CC1	26910580	ZYYVQWSWRCUKBS-UHFFFAOYSA-N	303.366	0.050	0	40	DCAB	
Cc1cc(-c2nnn(CC(=O)N3CCNC3=O)n2)ccc1F	58193421	DIISLHIJNCMZCL-UHFFFAOYSA-N	304.285	0.339	0	40	DCAB	
CN(CC1CC1)C(=O)CN1C(=O)c2ccccc2CS1(=O)=O	58290085	UJISKUGGCMMUIP-UHFFFAOYSA-N	322.386	0.841	0	40	DCAB	
CN(C)C(=O)COC(=O)Cn1nc(-c2ccc(F)cc2)oc1=O	27790978	NXUCZBPEGMQNSK-UHFFFAOYSA-N	323.280	0.274	0	40	DCAB	
O=C(NC[C@H]1CCS(=O)(=O)C1)NC1CCN(C2CC2)CC1	48395744	AKZLJIOBGWDSST-LLVKDONJSA-N	315.439	0.347	0	40	DCAB	
COCCNC(=O)NCCCS(=O)(=O)c1ccccc1	49369646	OHEQIMJWOBSELR-UHFFFAOYSA-N	300.380	0.796	0	40	DCAB	
O=C(NCCN1CCOCC1)C(=O)Nc1ccnc(Cl)c1	13691949	ZKUMSAVSOWAXJF-UHFFFAOYSA-N	312.757	0.122	0	40	DCAB	
COC(=O)COc1ccc(/C=C2\NC(=O)NC2=O)cc1OC	13899394	ZSVISGLRKBGPLW-UITAMQMPSA-N	306.274	0.427	0	40	DCAB	
CCN(CC)S(=O)(=O)N(C)CC(=O)Nc1cccc(C)n1	65586895	RQTPAEHUTWAPRU-UHFFFAOYSA-N	314.411	0.847	0	40	DCAB	
COC(=O)c1ccc(=O)n(CC(=O)NCc2ccccc2)c1	14159522	HPRGUMLJCKPHGT-UHFFFAOYSA-N	300.314	0.951	0	40	DCAB	
COC(=O)C1=NN[C@@]2(C)C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12	4871915	CWMNPKVIVXJWIM-LKFCYVNXSA-N	321.720	0.720	0	40	DCAB	
COCCN1C(=O)CO[C@H]2CN(C(=O)c3ccc(F)cc3)C[C@H]21	67897616	VHTDRHULKDARQW-KGLIPLIRSA-N	322.336	0.524	0	40	DCAB	biogenic,in-vitro
Cc1noc(CCCC(=O)N2CCC[C@@H](N3CCNC3=O)C2)n1	71841693	VJVGJCUGYXMJQQ-GFCCVEGCSA-N	321.381	0.717	0	40	DCAB	
O=C(CN1CCCC[C@@H]1Cn1cncn1)Nc1nncs1	71876373	MNZBPYGTBWHFAB-SNVBAGLBSA-N	307.383	0.623	0	40	DCAB	
O=C(CN[C@H]1CCc2ncnn2C1)N1CCc2sccc2C1	71871736	XDNCIODDJLWUQL-LBPRGKRZSA-N	317.418	0.829	0	40	DCAB	
CC(=O)N1CCCN([C@@H]2CN([C@@H]3C[C@H](C)OC3=O)C[C@@H]2C)CC1	84685857	IOTZDPAQXYFIAN-WMHQRMGPSA-N	323.437	0.565	0	40	DCAB	
C[C@@H]1CN(C(=O)Cn2nc3n(c2=O)CCCCC3)C[C@@H]1N(C)C	84714306	VTLAMOWSTUQUCA-OLZOCXBDSA-N	321.425	0.180	0	40	DCAB	
COc1cccc(CCNC(=O)N2CCS(=O)(=O)CC2)c1	89469997	IVBVRXDDMQISMY-UHFFFAOYSA-N	312.391	0.678	0	40	DCAB	
CC(C)(CNC(=O)CC[C@@H]1CCCO1)N1CCS(=O)CC1	74135597	UBGSFXSPFMEBQM-ZDUSSCGKSA-N	316.467	0.905	0	40	DCAB	
CN1CCC[C@@H](c2cnc(N3CCC(C(N)=O)CC3)cn2)C1	72364955	ITEYYABVGKTWOS-CYBMUJFWSA-N	303.410	0.988	0	40	DCAB	
Cc1ccc(O[C@H]2CCN(C(=O)c3ccc(=O)[nH]n3)C2)nn1	225421440	PBSRDXZCHFKWNN-JTQLQIEISA-N	301.306	0.162	0	40	DCAB	
O=C(O)c1ccccc1NC(=O)[C@@H]1[C@H]2C=C[C@@H](O2)[C@@H]1C(=O)O	226347049	NXGUEDMIZJVNAG-KKOKHZNYSA-N	303.270	0.978	0	40	DCAB	
Cc1nc(CN2C[C@@H]3CN(CC(=O)N(C)C)C[C@@H]3C2=O)cs1	96245098	GDSKMLIVCXSBSS-AAEUAGOBSA-N	322.434	0.430	0	40	DCAB	
CC(=O)N1CC2(C1)[C@H](COCc1ccccn1)CCS2(=O)=O	247953572	RVFKMDHHURPYKR-ZDUSSCGKSA-N	324.402	0.634	0	40	DCAB	
COCCNC(=O)CN(Cc1ccccc1)S(C)(=O)=O	240769363	AVEDXGMVKPUVEJ-UHFFFAOYSA-N	300.380	0.211	0	40	DCAB	
C[C@]12CCCCN(S(=O)(=O)N3CCCC3)[C@H]1CCC(=O)N2	257219496	DGZHNXMVEOPCFN-JSGCOSHPSA-N	315.439	0.850	0	40	DCAB	
CNC(=O)[C@@H]1CN(C)CCN(C(=O)c2n[nH]c3ccccc23)C1	257330935	XQRHYPVDSQDLJB-LLVKDONJSA-N	315.377	0.313	0	40	DCAB	
NC(=O)C[C@@H]1COCCN1c1cnc2cc(F)c(F)cc2n1	649564945	JQLMFZATJZGSGZ-MRVPVSSYSA-N	308.288	0.989	0	40	DCAB	
C[C@@H](O)CN1CCN(Cc2cccc(OCC(N)=O)c2)CC1	69652611	CTLLGSPZOUPJQZ-CYBMUJFWSA-N	307.394	0.049	0	40	DCAB	
COCCN1CCN(CC(=O)NCc2ccccn2)C[C@H]1C	69815858	GIYPAJHDLUXDJV-CQSZACIVSA-N	306.410	0.350	0	40	DCAB	
NS(=O)(=O)c1ccc(F)c(C(=O)OC[C@@H]2CCCO2)c1	95948033	HYWCILSNPMCGTK-QMMMGPOBSA-N	303.311	0.809	0	40	DCAB	
Cc1cccc(C)c1NC(=O)CO/N=c1/ncnc2[nH]onc1-2	36791	CHCKNUKQZRXBDT-UHFFFAOYSA-N	314.305	0.985	0	40	DCAB	
COC(=O)C1=NO[C@]2(CC(=O)N(c3ccc(F)cc3)C2=O)C1	5396534	DPECWIJYEXICQB-AWEZNQCLSA-N	306.249	0.777	0	40	DCAB	
Cc1cccc2nc(C(=O)N(C)C[C@@H]3COC[C@@H](O)[C@H]3O)cn12	643586258	QDMAQYTXCBRYFB-KYOSRNDESA-N	319.361	0.083	0	40	DCAB	
Cc1cc(C(=O)N2CCO[C@@]3(COCC(=O)N(C)C3)C2)ccn1	2037984437	BFGPWRNSYDWACD-MRXNPFEDSA-N	319.361	0.090	0	40	DCAB	
O=C([C@@H]1CCOC1)N1CCn2cc(Cn3cccn3)nc2C1	1614940443	CECDNDDNPIDWMG-GFCCVEGCSA-N	301.350	0.507	0	40	DCAB	
CCN(CC)S(=O)(=O)c1ccc(OC)c(-n2cnnn2)c1	1423892	IBNPMJUQQQOAPD-UHFFFAOYSA-N	311.367	0.701	0	40	DCAB	
CCOc1ccc(NC(=O)CSc2nncc(=O)n2N)cc1	4338123	WDLOAZRRNZIROR-UHFFFAOYSA-N	321.362	0.482	0	40	DCAB	
CNC(=O)[C@]1(Nc2cccc(F)c2)CCN(S(C)(=O)=O)C1	2055750621	KLIVDQUXKQLAHY-ZDUSSCGKSA-N	315.370	0.388	0	40	DCAB	
CCN(CC)S(=O)(=O)NCc1cccnc1-n1cccn1	40515887	WWUJGFWZDMRMKZ-UHFFFAOYSA-N	309.395	0.944	0	40	DCAB	
CC[C@@H]1CN(S(=O)(=O)c2ccc(C)c(C(N)=O)c2)CCO1	40511338	ICFFUFYQPROALX-LLVKDONJSA-N	312.391	0.893	0	40	DCAB	
C[C@@H]1CCCC[C@@H]1OCCNC(=O)Cn1ccc(=O)n(C)c1=O	40536074	UKTHWRXTXPKZGD-OLZOCXBDSA-N	323.393	0.259	0	40	DCAB	
Cn1cc(C(=O)NCCN2CCOCC2)c2ccccc2c1=O	79495236	OUHGMQLSHZYRLZ-UHFFFAOYSA-N	315.373	0.601	0	40	DCAB	
COC(=O)CCCC(=O)Nc1ccc(S(N)(=O)=O)cc1	3040326	ACCUGPWTEJHOMX-UHFFFAOYSA-N	300.336	0.616	0	40	DCAB	
COc1ccc(CN(C)C(=O)[C@@H](C)N(C)CC(N)=O)cc1F	52831589	GDYXENFXWGUNRF-SNVBAGLBSA-N	311.357	0.598	0	40	DCAB	
O=C(CCN1C(=O)CCC1=O)NCCOc1cccc(F)c1	27714686	CZPOXSFOXFLDTP-UHFFFAOYSA-N	308.309	0.860	0	40	DCAB	
CC(C)(C)CC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O	58332907	BCUXHTWQAYMKKQ-ZDUSSCGKSA-N	319.405	0.752	0	40	DCAB	
COc1ccccc1[C@@H](C)NC(=O)Cn1ccc(=O)[nH]c1=O	12999939	DBEPGDMHGJIUBF-SNVBAGLBSA-N	303.318	0.423	0	40	DCAB	
O[C@@H](CN[C@H]1CCc2ncnn2C1)COc1ccc(F)cc1	69876532	UFJPMQIAPNNYMX-STQMWFEESA-N	306.341	0.762	0	40	DCAB	
O=C(NCCCn1cncn1)N1CCC[C@@H](N2CCCC2)C1	65437091	VRHRTWBVUWCSHO-CQSZACIVSA-N	306.414	0.938	0	40	DCAB	
CCc1nnc(SCC(=O)Nc2ccc(C(=O)O)cc2)n1N	409163456	RUEUEIWWFNJTEG-UHFFFAOYSA-N	321.362	0.983	0	40	DCAB	
C[C@H]1CN(CCNC(=O)NCCCn2ccnc2)C[C@@H](C)O1	65452700	BFFLQNKFNRJBKM-OKILXGFUSA-N	309.414	0.682	0	40	DCAB	
CCOc1ccccc1C(=O)NCc1cc(=O)n(C)c(=O)n1C	5489145	TWYJJJKOPNVTLO-UHFFFAOYSA-N	317.345	0.413	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H](C(=O)N2CCCC[C@H]2C(=O)O)C1	90622095	ZDYBCXAVYYOIHX-QWRGUYRKSA-N	318.395	0.124	0	40	DCAB	
CC[C@@H]1CN(Cc2nc(CCOC)no2)CCN1C[C@@H](C)O	72279821	WGAMWMKEWXIOPE-CHWSQXEVSA-N	312.414	0.536	0	40	DCAB	
CCCS(=O)(=O)CC(=O)N1CCSC[C@H]1CC(=O)O	95424719	WXYDLIBVCLMFHD-SECBINFHSA-N	309.409	0.230	0	40	DCAB	
O=C(O)[C@@H]1COCCN1S(=O)(=O)c1ccc(Cl)s1	88376508	LJLMLXNWBDFEAF-LURJTMIESA-N	311.768	0.876	0	40	DCAB	
O=C(CN1CCC(NC(=O)C2CCC2)CC1)NC[C@@H]1CCCO1	66156210	VPTJNHVCBJVKHZ-HNNXBMFYSA-N	323.437	0.662	0	40	DCAB	
O=C(NCc1cc[nH]n1)[C@H]1COCC(=O)N1Cc1ccccc1	89834817	LVMPTBYSVUFBTA-CQSZACIVSA-N	314.345	0.454	0	40	DCAB	
CC[C@@H](CNC(=O)NC[C@H]1CCS(=O)(=O)C1)N1CCCC1	89943405	AJGOAMAMZXWMCU-OLZOCXBDSA-N	317.455	0.595	0	40	DCAB	
O=S(=O)(c1cncc(Br)c1O)N1CCOCC1	72210900	DWDCWAIORXKGDQ-UHFFFAOYSA-N	323.168	0.571	0	40	DCAB	
O=C(NCC1(O)CCOCC1)C(=O)Nc1ccc(F)c(F)c1	70639005	IGKOFXGFFRQOPS-UHFFFAOYSA-N	314.288	0.561	0	40	DCAB	
Cc1nc(NC(=O)c2c(C(=O)O)cnn2C)sc1C(=O)O	36617518	FECBTEHYIMYZAA-UHFFFAOYSA-N	310.291	0.834	0	40	DCAB	
Cc1cc(C(=O)N[C@H]2CCc3nc(N(C)C)ncc3C2)n(C)n1	606440896	ZBXHXWOLBFBVSX-LBPRGKRZSA-N	314.393	0.872	0	40	DCAB	
O=C1COC(=O)N1[C@H]1CCN(S(=O)(=O)c2cccs2)C1	225703307	XDTCGMMIEPBHRU-QMMMGPOBSA-N	316.360	0.490	0	40	DCAB	
O=S(=O)(CCC1CCCCC1)N1CC[C@@H](O)[C@H](CO)C1	333895964	HYHBZCZZOIOJHX-UONOGXRCSA-N	305.440	0.962	0	40	DCAB	
O=C(N1CCCC1)N1C[C@@H]2COC[C@]2(CN2CCOCC2)C1	96108289	NUFAIABWESIUMI-ZBFHGGJFSA-N	309.410	0.483	0	40	DCAB	
COC(=O)CCCN(C)S(=O)(=O)N1C[C@H](C)O[C@H](C)C1	51768904	WUYYZFJVQRQFKG-PHIMTYICSA-N	308.400	0.225	0	40	DCAB	
CNC(=O)[C@H]1CN(C)CCN(C(=O)Cc2cccc(OC)c2)C1	257251494	JQZRIAUYSLDESZ-AWEZNQCLSA-N	319.405	0.374	0	40	DCAB	
COc1ccc(C(=O)N2C[C@@H](O)[C@H](N3CCN(C)CC3)C2)cc1	257249118	JGWOGYAAALPMML-HZPDHXFCSA-N	319.405	0.128	0	40	DCAB	
O=C(Cn1ccnc1)N1CCOC[C@H]1CCc1cnccn1	257282506	OTZGRMTUSNMAFF-CQSZACIVSA-N	301.350	0.533	0	40	DCAB	
Cc1cc(O)nc([C@@H]2CN(C(=O)c3cncnc3)CCO2)n1	257248804	JFGYFTZDJKTBEG-NSHDSACASA-N	301.306	0.494	0	40	DCAB	
CCCn1cc(Cl)c(C(=O)N2C[C@@H](O)[C@H](NC(C)=O)C2)n1	257207304	BHDSBEOTCALPKF-GHMZBOCLSA-N	314.773	0.268	0	40	DCAB	
CN(C(=O)/C=C/c1cnn(C)c1)[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O	585288924	AUQCTBQTRFSBAS-XDIASTCQSA-N	318.421	0.879	0	40	DCAB	
COC(=O)c1ccc(NC(=O)CSc2nncn2N)cc1	5554997	RMRSCWIMGGMOJK-UHFFFAOYSA-N	307.335	0.509	0	40	DCAB	
C[C@H]1CN(CNC(=O)NCN2C[C@H](C)O[C@H](C)C2)C[C@@H](C)O1	17161573	JFODNBILTPTFKB-KPWCQOOUSA-N	314.430	0.419	0	40	DCAB	
CCn1nnc2c(=O)n(CC(=O)N3CCC(C)CC3)cnc21	13531330	GTAYCNCWFXBQSK-UHFFFAOYSA-N	304.354	0.266	0	40	DCAB	
Cn1cc(N2C[C@@]3(CCN(C(=O)c4cc[nH]n4)C3)CC2=O)cn1	1146836595	PQKSYWXHPCERRQ-HNNXBMFYSA-N	314.349	0.412	0	40	DCAB	
CN(C)C(=O)[C@@]12CCO[C@@H]1CCN(C(=O)c1csnn1)C2	1565543507	CZNMVLQUEIHADI-ZWNOBZJWSA-N	310.379	0.248	0	40	DCAB	
CN(C(=O)CN1CCOc2ccccc21)[C@@H]1CCS(=O)(=O)C1	30594468	PFCIVAJBVGQJGH-GFCCVEGCSA-N	324.402	0.531	0	40	DCAB	
C[C@@H](C(=O)NC1CC1)N1CCN(Cc2ccn(C)c(=O)c2)CC1	51181163	QCWRZUVNPPXJQJ-ZDUSSCGKSA-N	318.421	0.170	0	40	DCAB	
CC(C)N1CCN(C(=O)Cn2c(=O)[nH]c3ccccc32)CC1	76876273	ZQFRCAGAWJETNP-UHFFFAOYSA-N	302.378	0.882	0	40	DCAB	
Cc1c(NCC(=O)NC(=O)NCC(C)C)cccc1C(N)=O	32913395	PEMPINLPLJORAY-UHFFFAOYSA-N	306.366	0.988	0	40	DCAB	
N[C@H](CC(=O)O)c1cnc(NS(=O)(=O)c2ccccc2)nc1	8701468	FXHKFFPUFHLEMY-LLVKDONJSA-N	322.346	0.752	0	40	DCAB	
CS(=O)(=O)NC1CC2(CCN(C(=O)Cc3ccccn3)C2)C1	108525354	XKHXJRDZWPIINR-UHFFFAOYSA-N	323.418	0.554	0	40	DCAB	
COC(=O)N[C@H](C(=O)N1CCN(C(=O)C(C)C)CC1)C(C)C	69631478	XAXKRGCXMYDTST-LBPRGKRZSA-N	313.398	0.694	0	40	DCAB	
CNC(=O)C1CCN([C@@H](C(=O)NC(N)=O)c2ccccc2)CC1	24781908	WAQLILBBKHHBAZ-CYBMUJFWSA-N	318.377	0.381	0	40	DCAB	
O=C(COC(=O)Cn1nnc2ccccc21)NCc1ccco1	3267288	YGSOMIXJYRPQMO-UHFFFAOYSA-N	314.301	0.884	0	40	DCAB	
O=c1n(-c2ccccc2)c(=O)n2n1[C@@H]1[C@H]3C4C5[C@@]16COC[C@]56[C@H]2[C@@H]43	104287439	PGQKHTSIWXLVNJ-DYURPCIBSA-N	321.336	0.419	0	40	DCAB	
Cc1nn(C)c(C)c1/C=C/C(=O)N(C)[C@@H]1CCS(=O)(=O)C1	58405161	NDNVKNXRHLYEJD-BTDICHCPSA-N	311.407	0.696	0	40	DCAB	
CCCCn1c(N)c(N(C)Cc2cc(C)on2)c(=O)[nH]c1=O	11237054	NSWVIMNONHCOKT-UHFFFAOYSA-N	307.354	0.852	0	40	DCAB	
C[C@H](NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccc(F)c(F)c1	12808114	TUUBVODFRSOCTI-QMMMGPOBSA-N	309.272	0.692	0	40	DCAB	
CCOC(=O)NC(=O)COC(=O)[C@H](C)NC(=O)c1ccccc1	3431561	JMPAXDUZGOYMGH-JTQLQIEISA-N	322.317	0.621	0	40	DCAB	
CN1CC[C@@H](C(=O)N2CCCc3c(C(N)=O)cccc32)CC1=O	49734559	OUFJMXZKOYPJMT-LLVKDONJSA-N	315.373	0.933	0	40	DCAB	
CN(CCNC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1)C1CC1	65447222	OHELTEJWKNFEPF-GFCCVEGCSA-N	305.378	0.839	0	40	DCAB	
CNC(=O)Nc1nc(CN2CCNCC2)nc2ccccc12	65456884	LFJDSCPJKJOSLD-UHFFFAOYSA-N	300.366	0.786	0	40	DCAB	
O=C(CN1C(=O)CCC1=O)N1CCC(Cn2ccnc2)CC1	62017608	MORDWPQANFWTFR-UHFFFAOYSA-N	304.350	0.271	0	40	DCAB	
COC(=O)COC(=O)CNC(=O)c1cc(OC)cc(OC)c1	22743137	POZRJEIXIGTLQP-UHFFFAOYSA-N	311.290	0.150	0	40	DCAB	
O=C(CSc1nncs1)NCCN1C(=O)CSC1=O	7194552	FHZOGLNZYPFSNO-UHFFFAOYSA-N	318.405	0.442	0	40	DCAB	
COC(=O)[C@@H](c1cc(F)ccc1F)N(C)S(=O)(=O)N(C)C	69373590	CZOUFCQEYOMHGR-LLVKDONJSA-N	322.333	0.917	0	40	DCAB	
CSC[C@](C)(O)CNC(=O)c1ccccc1-n1cnnn1	72291774	FYEYXJKVNDZZEU-CYBMUJFWSA-N	307.379	0.506	0	40	DCAB	
O=C(c1cn[nH]n1)N1CCN(c2ncnc3ccsc23)CC1	72295756	RVQKGZYQYWKNBB-UHFFFAOYSA-N	315.362	0.772	0	40	DCAB	
Cc1nc(C)n([C@H]2CCCN(C(=O)[C@H]3CC(=O)N(C)C3)C2)n1	72235401	DGHSZGZGOCSYLV-STQMWFEESA-N	305.382	0.537	0	40	DCAB	
Cn1ncn(CC(=O)N(Cc2ccco2)CC(F)(F)F)c1=O	95455399	IIIAQCJTUHTIQL-UHFFFAOYSA-N	318.255	0.766	0	40	DCAB	
CCNC(=O)CCN1CC[C@H](N(Cc2noc(C)n2)C(C)=O)C1	95402378	RINXCFCSICTLBL-ZDUSSCGKSA-N	323.397	0.327	0	40	DCAB	
CNS(=O)(=O)c1ccc(O[C@H](C)C(=O)NC(C)C)cc1	408593209	PPLBHLLDCGCDBL-SNVBAGLBSA-N	300.380	0.887	0	40	DCAB	
Nc1nccnc1C(=O)OCC(=O)NCCc1ccc(F)cc1	32738678	ZVAQTCVTFLBJEH-UHFFFAOYSA-N	318.308	0.714	0	40	DCAB	
O=C(Cn1ncccc1=O)N1CCN(c2ccc(F)cc2)CC1	38547216	VNFLISBUHIWDOI-UHFFFAOYSA-N	316.336	0.731	0	40	DCAB	
CNC(=O)CCc1cc(C2CCN(CC(N)=O)CC2)nc(C)n1	72366986	ZSTRJODXVCEZMA-UHFFFAOYSA-N	319.409	0.128	0	40	DCAB	
Cc1cc2c(N3CC[C@H](n4cc(C(=O)O)nn4)C3)nccn2n1	566614976	CDBMQGUDPJDBOP-JTQLQIEISA-N	313.321	0.779	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CCCN(c2cc(=O)n3ccccc3n2)C1	131366911	VFYREMFRJIMNFJ-LLVKDONJSA-N	322.390	0.213	0	40	DCAB	
CC(=O)N1CC[C@]2(CCC[C@H](CNS(=O)(=O)C3CC3)O2)C1	96206741	QSDMBKWFLFPCSX-TZMCWYRMSA-N	316.423	0.628	0	40	DCAB	
CC1(C)NC(=O)N(CCN2CCO[C@@H](c3nccs3)C2)C1=O	97199880	HPKKGZJVCZNQIZ-SNVBAGLBSA-N	324.406	0.847	0	40	DCAB	
Cc1cn2c(n1)CC[C@@H](NC(=O)[C@@H]1CC(=O)N(CC3CC3)C1)C2	97198462	AJSGJWIFTAPWFM-ZIAGYGMSSA-N	316.405	0.881	0	40	DCAB	
Cn1nccc1C(=O)NCCC(=O)NCc1ccc(F)cc1	96192400	DCGLEAGLQWXGCI-UHFFFAOYSA-N	304.325	0.996	0	40	DCAB	
CC(=O)N1CCN(S(=O)(=O)N(C)C)C[C@@H]1c1ccccc1	257257784	KRBCYAGNLAYEPT-CQSZACIVSA-N	311.407	0.698	0	40	DCAB	
CCOc1ncccc1NC(=O)c1ccc(S(N)(=O)=O)nc1	572908825	WFOKDTSVZMKOCG-UHFFFAOYSA-N	322.346	0.775	0	40	DCAB	
CNC(=O)CC[C@@]1(OC)CCCN(C(=O)c2ccc(C)nn2)C1	585276643	GVHMLPIVVGKGPU-INIZCTEOSA-N	320.393	0.932	0	40	DCAB	
CO[C@@H]1COC[C@@H](CNC(=O)C2(c3ccccc3)CC2)[C@@H]1O	585285478	DRBMBOBKCVWHEV-YUELXQCFSA-N	305.374	0.857	0	40	DCAB	
COCCNC(=O)[C@H](C)S(=O)(=O)Cc1ccccc1F	44640460	ZBHSVVHXMVCKIF-JTQLQIEISA-N	303.355	0.892	0	40	DCAB	
Cn1cc(-c2nc(C(=O)OCC(=O)NC3CC3)cs2)cn1	53912799	YRUUWTLIQXPCBT-UHFFFAOYSA-N	306.347	0.979	0	40	DCAB	
CN1CCC2(CC1)C(=O)N(NC(N)=O)C(=O)[C@H]2c1ccccc1	5954618	GOUUWWGKEDNESJ-GFCCVEGCSA-N	316.361	0.434	0	40	DCAB	
Cn1nnc2c(SCC(=O)NC[C@H]3CCCO3)ncnc21	13531877	DRFFGOOCQASVIY-MRVPVSSYSA-N	308.367	0.146	0	40	DCAB	
COC(=O)[C@@H](C)OC(=O)CCc1nc2ccccc2c(=O)[nH]1	14070655	RBBCDNGEQMJKHM-SECBINFHSA-N	304.302	0.960	0	40	DCAB	
C[C@@H](Cn1ncc(N)c1C(N)=O)NC(=O)OCc1ccccc1	1857775533	UWVMOCVSUAXXGB-JTQLQIEISA-N	317.349	0.879	0	40	DCAB	
O=C(Cn1ccccc1=O)N1C[C@@H]2OCCN(CC3CC3)[C@H]2C1	2056224461	JQCWUDWHYZHNSY-GJZGRUSLSA-N	317.389	0.170	0	40	DCAB	
COCCN1CC2(CCN(C(=O)C3CC(O)C3)CC2)CC1=O	1565544701	OHYWCQFTULXFQE-UHFFFAOYSA-N	310.394	0.245	0	40	DCAB	
NC(=O)Cn1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O	4165881	AVDWRVVZWHOMRH-UHFFFAOYSA-N	303.709	0.721	0	40	DCAB	
CC(=O)NCCNC(=O)N[C@@H]1CC(=O)N(c2ccc(F)cc2)C1	5195146	DWZCCTZHFWWDDT-GFCCVEGCSA-N	322.340	0.366	0	40	DCAB	
Cc1nc([C@H]2CC[C@@H](O)[C@H](NC(=O)c3cccnc3)C2)n(C)n1	2332241545	FYQUIZFAQKRZRN-IACUBPJLSA-N	315.377	0.946	0	40	DCAB	
NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc3ccccc3c2)CCO1	51164354	SCFOQYFBTQHEPZ-AWEZNQCLSA-N	320.370	0.715	0	40	DCAB	
Cn1c(=O)c2c(nc(SCc3cccnc3)n2C)n(C)c1=O	415606	XQRGBGADAUDPNH-UHFFFAOYSA-N	317.374	0.658	0	40	DCAB	
COC(=O)C(=O)[C@H](CC(=O)Nc1ccc(C)cc1)C(=O)OC	1624118	CSUTXOGXZHIYAN-NSHDSACASA-N	307.302	0.855	0	40	DCAB	
CC(C)c1n[nH]c([C@@H]2CN(CCS(C)(=O)=O)CCO2)n1	78892786	HAXICPLAGDQQEF-JTQLQIEISA-N	302.400	0.346	0	40	DCAB	
COCCCNC(=O)CN(C1CCCCC1)S(C)(=O)=O	6579818	BSKQAQJJNAZXQI-UHFFFAOYSA-N	306.428	0.733	0	40	DCAB	
CCCCS(=O)(=O)N1CCC[C@H](Cn2cc(CO)nn2)C1	23380478	XTNCKSBTPUJTFI-GFCCVEGCSA-N	316.427	0.612	0	40	DCAB	
COC(=O)c1cn(CC(=O)N2CCNC(=O)C2)c2ccccc12	23420293	HOMGQKJXYGEELE-UHFFFAOYSA-N	315.329	0.386	0	40	DCAB	
O=C(C[C@@H]1NC(=O)NC1=O)NCCCn1cnc2ccccc21	42817214	WXFKMWQPVFBUQM-NSHDSACASA-N	315.333	0.141	0	40	DCAB	
O=C(NCCCn1cccn1)c1cnc2sccn2c1=O	28573354	FINKJMQLBDHXKX-UHFFFAOYSA-N	303.347	0.773	0	40	DCAB	
COC(=O)[C@]1(C)N[C@@H](c2cccc(F)c2)[C@H]2C(=O)N(C)C(=O)[C@@H]21	100420085	NIWNVXFRJIUCRS-MEQWQQMJSA-N	320.320	0.633	0	40	DCAB	
COc1ccc(CN(C(=O)CNS(C)(=O)=O)C2CC2)cc1	57039788	MZGSKJBYFBHTQA-UHFFFAOYSA-N	312.391	0.735	0	40	DCAB	
O=C(N[C@@H]1CCc2nccn2C1)[C@@H]1CC(=O)N(CC2CC2)C1	97197929	ULQNLFMYSNGFJK-CHWSQXEVSA-N	302.378	0.573	0	40	DCAB	
O=C(NCCc1cccc(F)c1)N[C@@H]1CCS(=O)(=O)C1	44893478	QSIHNSHFNFSTTH-GFCCVEGCSA-N	300.355	0.855	0	40	DCAB	
CC(=O)c1cccc(NC(=O)NC[C@H](O)CN2CCCC2=O)c1	58331592	REVYSZGZCUEBPR-AWEZNQCLSA-N	319.361	0.994	0	40	DCAB	
CC(=O)c1ccc(N2C(=S)N[C@H]3CS(=O)(=O)C[C@H]32)cc1	6670141	IZZYPRKFRXGQRS-NWDGAFQWSA-N	310.400	0.749	0	40	DCAB	
O=S1(=O)C[C@H]2NC(=S)N(CCc3ccc(F)cc3)[C@@H]2C1	9341314	UKYNTADNGSLVPI-VXGBXAGGSA-N	314.407	0.724	0	40	DCAB	
Cc1ccc(NC2CCN(C(=O)CN3CCCC3=O)CC2)nn1	71863527	HOYOLRUCFFCWAO-UHFFFAOYSA-N	317.393	0.810	0	40	DCAB	
COc1ccnc(N2CCN(Cc3ccn(C)c(=O)c3)CC2)n1	71824801	LHUDUPMJHWWNEL-UHFFFAOYSA-N	315.377	0.506	0	40	DCAB	
O=C(CCCn1cccn1)N1CCN([C@@H]2CCC[C@@H]2O)CC1	72269012	OFILMCOPBRWIQA-CABCVRRESA-N	306.410	0.721	0	40	DCAB	
NC(=O)N1CCC[C@@H](C(=O)N2CCC[C@H](n3cncn3)C2)C1	72234744	FWMJLUYYWBHAQY-NEPJUHHUSA-N	306.370	0.232	0	40	DCAB	
CC[C@@H]1CN(C(=O)c2ccc(OC)nn2)C[C@@H]1N1CCOCC1	84736082	URICKAZSSNCIFF-OCCSQVGLSA-N	320.393	0.668	0	40	DCAB	
COCC(=O)N1CCN(C(=O)NCc2cnc(C)s2)CC1	98119066	QOLKLYTZBDUFEQ-UHFFFAOYSA-N	312.395	0.452	0	40	DCAB	
CC[C@@H](C)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1	409001770	KFMBJBZWCIHSLG-GFCCVEGCSA-N	321.377	0.944	0	40	DCAB	
COC(=O)N[C@H](CC(C)C)C(=O)Nc1ccc(C(N)=O)nc1	89802329	JDXDLKLECSNUOY-LLVKDONJSA-N	308.338	0.890	0	40	DCAB	
COc1ccc(Br)cc1[C@H](N)C(=O)N(C)CCN	1548562175	KRECJWRCFRKNJM-NSHDSACASA-N	316.199	0.875	0	40	DCAB	
COCC[C@](C)(O)CNC(=O)C(=O)NCc1ccc(OC)cc1	1565523785	VZBLBNXEHDKJGQ-INIZCTEOSA-N	324.377	0.215	0	40	DCAB	
CCN1CCC[C@H]1CN1C[C@@H](C(=O)NC2=NCCS2)CC1=O	195530212	RUEJCOBRXMUGCQ-RYUDHWBXSA-N	324.450	0.538	0	40	DCAB	
CNC(=O)c1cn[nH]c1[C@@H]1CCN(Cc2c(C)cnn2C)C1	257279738	OHYOESNAIMBSMN-LLVKDONJSA-N	302.382	0.801	0	40	DCAB	
CC(C)c1nnc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@H]32)s1	575422560	LVMXFOXPWNGISN-RNFRBKRXSA-N	302.381	0.357	0	40	DCAB	
COC[C@H]1CN(C(=O)c2cnn(C)c2)CC12CCN(C)CC2	585103633	QBWRIMQOSJLDIE-CQSZACIVSA-N	306.410	0.851	0	40	DCAB	
CC(C)=C1N=C2NC(=O)C[C@H](C(=O)Nc3ccncc3)N2N1	14607197	KMWYBARQANUYFX-SNVBAGLBSA-N	300.322	0.336	0	40	DCAB	
O=C(c1cc2n(n1)CCCO2)N1CC[C@@H](Oc2cccnn2)C1	225417071	LJPWWGIZJCHOCK-LLVKDONJSA-N	315.333	0.749	0	40	DCAB	
CN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)C1(c2ccccc2)CC1	643550971	BCAKCJNZKOVNKM-YUELXQCFSA-N	305.374	0.545	0	40	DCAB	
c1cnc(N2C[C@@H]3CN(c4ncnc5n[nH]cc45)C[C@@H]3C2)nc1	1888890439	MYOAGTJSTICQBK-PHIMTYICSA-N	308.349	0.716	0	40	DCAB	
C[C@H]1CN(C(=O)NC2CCN(S(C)(=O)=O)CC2)C[C@H](C)O1	40511854	ACZISVXBWXGTBR-QWRGUYRKSA-N	319.427	0.229	0	40	DCAB	
CN(C)[C@@H]1CCOC2(CCN(C(=O)c3ncn(C)n3)CC2)C1	1614929712	HMTIXZJKVIFUDY-GFCCVEGCSA-N	307.398	0.531	0	40	DCAB	
O=C(c1ccc2nccn2n1)N1CCN(c2ncccn2)CC1	2069560535	ZKIYMRLCSNQTIC-UHFFFAOYSA-N	309.333	0.482	0	40	DCAB	
O=S(=O)(NC[C@H]1CCCO1)c1cnn(-c2ccccn2)c1	72239002	ZUJLOLKWQPLXIJ-LLVKDONJSA-N	308.363	0.725	0	40	DCAB	
CCn1c(N)c(C(=O)CN(C)c2ccccc2)c(=O)[nH]c1=O	40463436	VPBRUERDVQIGHQ-UHFFFAOYSA-N	302.334	0.458	0	40	DCAB	
CC(C)CNC(=O)COC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O	102140456	LPJVIYZOTADVHY-VXGBXAGGSA-N	324.377	0.477	0	40	DCAB	
C[C@H](NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1)[C@@H]1CCCO1	46219884	TVFTZUVZMWGIMY-TUAOUCFPSA-N	304.412	0.342	0	40	DCAB	
CC[C@H](C)[C@@H](C(=O)NCC(=O)O)n1nnc2ccccc2c1=O	2325935	OIGBDNGJCXKHLN-ZANVPECISA-N	318.333	0.580	0	40	DCAB	
CN1CCN(c2ccc(N3CCC[C@@H](C(=O)O)C3)nn2)CC1	32918891	ZBFFJMBFCYICDH-GFCCVEGCSA-N	305.382	0.529	0	40	DCAB	
Cc1noc(C)c1CN1CCN(C(=O)CCn2cncn2)CC1	47091554	WIVWDDTVEXXZFT-UHFFFAOYSA-N	318.381	0.617	0	40	DCAB	
NS(=O)(=O)c1ccc(OCCN2CCSCC2)cc1	61283483	UTHAPPWNZMUHHY-UHFFFAOYSA-N	302.421	0.762	0	40	DCAB	
Cn1c(=O)c2c(ncn2Cc2ccc(Cl)nc2)n(C)c1=O	23374395	MLJVAIGGKJUXJE-UHFFFAOYSA-N	305.725	0.530	0	40	DCAB	
O=C(NCc1cccnc1)C1=CN2CCS(=O)(=O)N=C2C=C1	12554793	QMSKVNSRUMSUOA-UHFFFAOYSA-N	318.358	0.195	0	40	DCAB	
CCC(=O)NCC(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1	51034847	UUZGNGKCJRJGDF-UHFFFAOYSA-N	321.362	0.702	0	40	DCAB	
Cc1nc(C)n(C[C@H]2CCCN2[C@H](C)C(=O)N2CCOCC2)n1	106664243	OUVLJWSZIUBQBU-IUODEOHRSA-N	321.425	0.607	0	40	DCAB	
Cc1nc(CN2CCCN(CC(=O)N[C@H](C)C3CC3)CC2)no1	106869375	WCJRRMJFVZIZQD-GFCCVEGCSA-N	321.425	0.800	0	40	DCAB	
O=C(Nc1nc[nH]n1)c1nc(N2CCOCC2)ncc1Cl	48279813	HOJCSJGMLOQWDB-UHFFFAOYSA-N	309.717	0.337	0	40	DCAB	
O=C(O)C[C@@H](C(=O)OCCOc1ccccc1)N1CCOCC1	2245321	NUXGOEHWNHKBDV-AWEZNQCLSA-N	323.345	0.784	0	40	DCAB	
CCNC(=O)CN1C(=O)N[C@@](C)(c2cc(F)ccc2F)C1=O	12916904	NFQBNHNSSFKAGB-AWEZNQCLSA-N	311.288	0.868	0	40	DCAB	
COC(=O)Cn1c(=O)c2ccc(C(F)(F)F)nc2n(C)c1=O	65591086	XBICOWWITUCWSS-UHFFFAOYSA-N	317.223	0.287	0	40	DCAB	
NC(=O)Cc1cccc(NC(=O)c2nccnc2C(=O)O)c1	71284505	OSMMUDMXIVKLTF-UHFFFAOYSA-N	300.274	0.455	0	40	DCAB	
CC[C@H](NC(=O)NCCOC)c1cccc(S(N)(=O)=O)c1	95351227	JRQXKLNSGBLHPK-LBPRGKRZSA-N	315.395	0.731	0	40	DCAB	
CC[C@@]1(C)NC(=O)N(NC(=O)c2ccc3c(c2)OCCO3)C1=O	9502330	ZBKHPXSULGMUTN-OAHLLOKOSA-N	319.317	0.823	0	40	DCAB	
O=C(CN1CCCS1(=O)=O)N[C@@H]1[C@H]2CCc3ccccc3[C@H]21	95430472	CIZMHEALVKZNIU-NUEKZKHPSA-N	320.414	0.867	0	40	DCAB	
CN1CC[C@H](C(=O)NC2(C(=O)O)Cc3ccccc3C2)CC1=O	95424505	CWBOGGIGNHXJHZ-NSHDSACASA-N	316.357	0.593	0	40	DCAB	
CCS(=O)(=O)N[C@H]1CCCN(Cc2ccn(C)c(=O)c2)C1	95956243	GZZVUMGAWWAOAJ-ZDUSSCGKSA-N	313.423	0.289	0	40	DCAB	
O=C1CCN(C(=O)c2ccc(-c3ccco3)[nH]c2=O)CCN1	75125610	YEEWYIKGMUAVAR-UHFFFAOYSA-N	301.302	0.597	0	40	DCAB	
COC(=O)[C@@H]1CN(C(=O)C2=NNC(=O)CC2)c2ccccc2O1	35683433	LEUGJHABEDPVJP-LBPRGKRZSA-N	317.301	0.220	0	40	DCAB	
C[C@H]1CNC(=O)[C@H](N)CC=CCOc2ccccc2C(=O)N1	1536221478	KGXUISMISGYJSO-WCQYABFASA-N	303.362	0.587	0	40	DCAB	
CC(C)Cc1cc(C(=O)N2CCO[C@](C)(C(N)=O)C2)n(C)n1	72379744	HZFZOHQFLGPMIY-HNNXBMFYSA-N	308.382	0.335	0	40	DCAB	
Cc1nccn1CCNC(=O)c1cncc([C@H]2CCCN2)n1	72365692	QOTLCLNPUUMFRB-GFCCVEGCSA-N	300.366	0.836	0	40	DCAB	
CN1C(=O)C(=CNc2ccc3[nH]c(=O)[nH]c3c2)C(=O)N(C)C1=O	47081128	SQKHOADUVJXHRA-UHFFFAOYSA-N	315.289	0.202	0	40	DCAB	
CCCNC(=O)N[C@H]1CO[C@@H](CN2CCC(F)(F)CC2)[C@@H]1O	514288747	BQETVDLEAPLHIT-SDDRHHMPSA-N	321.368	0.555	0	40	DCAB	biogenic,in-vitro
CCS(=O)(=O)N1CCC2(CC1)CN(CC1CC1)C(=O)CO2	96062169	VVBLFWVOQUFMJD-UHFFFAOYSA-N	316.423	0.440	0	40	DCAB	
CCc1ncncc1C(=O)NC[C@@H](O)CN1CCC(C)CC1	96436446	QTTVSHVSRFUIAJ-CYBMUJFWSA-N	306.410	0.862	0	40	DCAB	
O=C(c1cc[nH]n1)N1CCn2nnc(COCC3CC3)c2C1	96084288	WUXMOQAFAZITJB-UHFFFAOYSA-N	302.338	0.584	0	40	DCAB	
CC(=O)N1CCS(=O)(=O)[C@@H]2CCN(CC(C)C)CC[C@@H]21	96083107	JZTQBWJQTVKCDG-UONOGXRCSA-N	302.440	0.752	0	40	DCAB	
CCc1ncncc1C(=O)NC[C@H](O)CN1CCC(C)CC1	96436445	QTTVSHVSRFUIAJ-ZDUSSCGKSA-N	306.410	0.862	0	40	DCAB	
O=C(c1cccnc1)N1C[C@H]2CN(c3cncnc3)C(=O)[C@H]2C1	96053656	MBFSYAUBNGYVKW-JSGCOSHPSA-N	309.329	0.607	0	40	DCAB	
O=C1COC2(CCN(C(=O)c3ccno3)CC2)CN1CC1CC1	96201399	GVSPNNVLRMIJMR-UHFFFAOYSA-N	319.361	0.918	0	40	DCAB	
COCC(=O)N1C[C@@H](C)[C@@]2(CCN(c3cccnc3)C2=O)C1	96201761	IKKTTZAIQLBHLY-MLGOLLRUSA-N	303.362	0.929	0	40	DCAB	
COC[C@H]1CCS(=O)(=O)C12CN(C(=O)Cc1ccccn1)C2	247849873	OJKIONXGTOMJJK-GFCCVEGCSA-N	324.402	0.286	0	40	DCAB	
CN(Cc1ccc(F)cc1)C[C@@]1(O)CCCN(C(=O)CN)CC1	257321593	WCGXXFJSFCVQRE-QGZVFWFLSA-N	323.412	0.960	0	40	DCAB	
Cc1nc(O)cc([C@@H]2COCCN2C(=O)C2CCN(C)CC2)n1	257223211	DWKDRXYVUPNILE-AWEZNQCLSA-N	320.393	0.732	0	40	DCAB	
COCC(=O)N1CC[C@H](Cc2cncc(-c3cc[nH]n3)n2)C1	257260018	LAZYAHVPPIBJCH-LLVKDONJSA-N	301.350	0.904	0	40	DCAB	
O=C(NCCOCCN1C(=O)CCC1=O)c1cncc(F)c1	575606765	RWDMAAJKOFRFGK-UHFFFAOYSA-N	309.297	0.116	0	40	DCAB	
CCc1nn(C)c(C(=O)N2CC[C@@H](OC)[C@H](CC(N)=O)C2)c1C	1615146452	UKVWIJOCVWPBJF-DGCLKSJQSA-N	322.409	0.643	0	40	DCAB	
COC(=O)c1cn(-c2ccc(N3CCN(C)CC3)c(N)c2)nn1	1857793449	MJYBYXZQUPJBHB-UHFFFAOYSA-N	316.365	0.388	0	40	DCAB	
COC(=O)[C@@H]1CS[C@H](CC(=O)Nc2ccccc2)C(=O)N1	5031789	HPOZRNFHYXHELK-WDEREUQCSA-N	308.359	0.788	0	40	DCAB	
Cc1nonc1C(=O)N1CCC[C@H]1c1nc(C)c(F)c(=O)[nH]1	19579362	MIZRPQWAHYIGEH-QMMMGPOBSA-N	307.285	0.886	0	40	DCAB	
NC(=O)CN1C[C@@H]2CN(c3ccc(-c4ccccc4)nn3)C[C@H]2C1	1888849759	GBTZJTBNZZTGEZ-HUUCEWRRSA-N	323.400	0.997	0	40	DCAB	
Cn1nc(C2CCN(CCn3nccn3)CC2)n(C2CC2)c1=O	1888856952	ZXQLTMXSQSFCSD-UHFFFAOYSA-N	317.397	0.388	0	40	DCAB	
COC(=O)[C@@H]1CN2C[C@@H](O)C[C@@H]2CN1C(=O)OC(C)(C)C	953033982	ODHUTZNBKWYYAJ-VWYCJHECSA-N	300.355	0.214	0	40	DCAB	
Cc1nccc(C(=O)N2CC[C@H]3COCC(=O)N(C)[C@H]3C2)n1	2037984964	TXIFLQALRZZPJV-AAEUAGOBSA-N	304.350	0.104	0	40	DCAB	
O=C(C1CC(O)C1)N1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccco1	1565544549	LASDVKUKOZJDQH-UNTZMWQOSA-N	304.346	0.866	0	40	DCAB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(O)cc1)NC(=O)N2	32100340	GTVDWKBERYKDKR-JTQLQIEISA-N	302.290	0.014	0	40	DCAB	
Cn1cccc1[C@H](O)CNC(=O)C(=O)NCc1cccs1	75155142	KDWROBKNLYGTHS-GFCCVEGCSA-N	307.375	0.553	0	40	DCAB	
CC(C)(C)c1noc(CN2CCN(S(C)(=O)=O)CC2)n1	40496229	OMLQCEZFVQUNCK-UHFFFAOYSA-N	302.400	0.444	0	40	DCAB	
O=C(CN1CCC[C@@H](O)C1)N1CCN(Cc2ccco2)CC1	51204685	LDLKGGYPUZUMJR-CQSZACIVSA-N	307.394	0.381	0	40	DCAB	
COc1cccc(CO[C@H](C)C(=O)N2CC[C@@H](C(N)=O)C2)c1	41126294	ZGBCNWCHLIRICT-DGCLKSJQSA-N	306.362	0.934	0	40	DCAB	
COC(=O)/C=C1\S[C@@H](NC(=O)c2ccc(OC)cc2)NC1=O	502478	RZMROEBTVUHLIQ-YHAOYDPOSA-N	322.342	0.629	0	40	DCAB	
CCCCn1c(SCC(=O)NCCCOC)n[nH]c1=O	22615660	WRYULLFCUPNMKU-UHFFFAOYSA-N	302.400	0.616	0	40	DCAB	
Cc1n[nH]c(C)c1CNC[C@@H]([C@H]1CCOC1)N1CCOCC1	97159499	ZYDVUQDNALJZSU-HOCLYGCPSA-N	308.426	0.853	0	40	DCAB	
COc1ccccc1C(=O)NN1C(=O)[C@@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C1=O	104567410	DUDMCOLAOVMIEZ-LPWJVIDDSA-N	314.297	0.278	0	40	DCAB	
CN(C[C@H]1COc2ccccc2O1)C(=O)c1nccnc1N	24662115	TXMUYNVOLVDANK-JTQLQIEISA-N	300.318	0.971	0	40	DCAB	
CCn1nnnc1-c1ccc(OC)c(S(=O)(=O)N(C)C)c1	57279476	TXHWEISQRMXOEW-UHFFFAOYSA-N	311.367	0.619	0	40	DCAB	
C[C@H](NC[C@H]1CN(C)CCO1)C(=O)NCCc1ccc(F)cc1	69743482	VHHTXDLDYANZRD-BBRMVZONSA-N	323.412	0.793	0	40	DCAB	
Cc1ccc(N2CCC[C@@H](NC[C@@H](O)Cn3cccn3)C2)nn1	108075647	FAPYZMQGWRUMMQ-HUUCEWRRSA-N	316.409	0.601	0	40	DCAB	
CC(=O)NCCNC(=O)N[C@@H](C)c1ccc2c(c1)OCCO2	48275252	WLRRVLLEKZEREV-JTQLQIEISA-N	307.350	0.954	0	40	DCAB	
O=C(COc1cccnc1)N1CCCN(c2cccnn2)CC1	69842881	XGURWQXFHMFAAH-UHFFFAOYSA-N	313.361	0.989	0	40	DCAB	
CCc1nnc2n1CCN(C(=O)c1ccnc(N(C)C)c1)C2	69875490	LOYQILCRYJBILH-UHFFFAOYSA-N	300.366	0.958	0	40	DCAB	
CCN1CC[C@H](CNC(=O)NC[C@@H]2CCS(=O)(=O)C2)C1	65439564	PRSPKIQDCYETBX-NEPJUHHUSA-N	303.428	0.062	0	40	DCAB	
C[C@@H]1CN(CCNC(=O)NCCCn2ccnc2)C[C@@H](C)O1	65452705	BFFLQNKFNRJBKM-ZIAGYGMSSA-N	309.414	0.682	0	40	DCAB	
CC1(C)[C@@H](C(=O)O)[C@H]1C(=O)N1CCCN(c2ncccn2)CC1	71282791	PBWBEQRKDUJXGR-NWDGAFQWSA-N	318.377	0.872	0	40	DCAB	
COC(=O)[C@H](C)NC(=O)CCc1nc2ccccc2n(C)c1=O	80328661	ZKJFVQYOKCQNIK-JTQLQIEISA-N	317.345	0.544	0	40	DCAB	
CCCn1c(S[C@@H](C)C(=O)NC[C@@H]2CCCO2)n[nH]c1=O	8183933	GXJGTEFDXOKHPV-UWVGGRQHSA-N	314.411	0.757	0	40	DCAB	
COc1ccnc(N2CCC(C(=O)NCc3cn[nH]n3)CC2)n1	97011659	VLVVOMMWIPMZCH-UHFFFAOYSA-N	317.353	0.136	0	40	DCAB	
CCC(=O)Nc1cc2c(cc1N(C)C)n(C)c(=O)c(=O)n2C	20572747	FOAKDNGPTRRAQM-UHFFFAOYSA-N	304.350	0.652	0	40	DCAB	
O=S(=O)(NC[C@@H]1CCCO1)c1cnn(-c2ccccn2)c1	72239001	ZUJLOLKWQPLXIJ-NSHDSACASA-N	308.363	0.725	0	40	DCAB	
CS(=O)(=O)NC1=NCN(Cc2ccccc2Cl)CN1	40387238	AUWZHCLAFGGYHS-UHFFFAOYSA-N	302.787	0.565	0	40	DCAB	
C[C@H]1N(C)C(=O)COC12CCN(C(=O)c1ccnnc1)CC2	96201514	FJWOZDVLRDHVFV-LLVKDONJSA-N	304.350	0.329	0	40	DCAB	
Cc1c(CC(=O)O)c(=O)oc2cc(N)c(S(=O)(=O)O)cc12	90694114	LRPDYFRNVROAIN-UHFFFAOYSA-N	313.287	0.557	0	40	DCAB	
C[C@@H]1c2ncc(Cn3cccn3)n2CCN1S(=O)(=O)C1CC1	96201270	ZXMLWWVHKHZTIP-LLVKDONJSA-N	321.406	0.997	0	40	DCAB	
O=S(=O)(c1cn[nH]c1)N1CCOC[C@H](Cc2ccncn2)C1	257333967	YDXVSMXFIAMHBX-LLVKDONJSA-N	323.378	0.080	0	40	DCAB	
COC[C@]1(C(=O)O)[C@H](c2ccc(OC)cc2)[C@H]1S(C)(=O)=O	252514996	FRWHWVDJRXDYJY-BZPMIXESSA-N	314.359	0.923	0	40	DCAB	
CCOCC(=O)N1CCO[C@](CO)(Cc2cccc(F)c2)C1	585276538	PMLCVPMLYGUIPC-MRXNPFEDSA-N	311.353	0.995	0	40	DCAB	
Cc1cc(C)n(CCCNC(=O)CCN2C(=O)CCC2=O)n1	58293647	WWTWBEFBXWPPAP-UHFFFAOYSA-N	306.366	0.545	0	40	DCAB	
CN(Cc1cnn(C)c1)C(=O)CN1CCc2cncnc2C1	69463652	KCIOMXKBLYGBLK-UHFFFAOYSA-N	300.366	0.227	0	40	DCAB	
C[C@H](NC(=O)c1ccc(C(=O)N[C@@H](C)C(=O)O)cc1)C(=O)O	5919406	KZHKDPYVFNNHHO-YUMQZZPRSA-N	308.290	0.092	0	40	DCAB	
COc1cc2c(cc1OC)CN(S(=O)(=O)CCN)CC2	11755729	UCPRTWNSCKPPGU-UHFFFAOYSA-N	300.380	0.350	0	40	DCAB	
N[C@H](CS[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O)C(=O)O	19720211	YCCBGHMBQCJRCB-ZJUUUORDSA-N	312.322	0.603	0	40	DCAB	
NC(=O)c1ccc(C2CCN(C(=O)[C@@H]3CCCO3)CC2)nc1N	19766813	SZVCSKJTCSYREL-ZDUSSCGKSA-N	318.377	0.648	0	40	DCAB	
CS(=O)(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1	32770958	UOLLYFFPMWVIBR-UHFFFAOYSA-N	300.355	0.980	0	40	DCAB	
CCN1CCN(C(=O)NC[C@@H](O)c2cc(C)oc2C)C(=O)C1=O	1565520401	ROIUQVUAOGHSBL-GFCCVEGCSA-N	323.349	0.330	0	40	DCAB	
CCn1cnc2c(N3CCN(C(=O)C4CC4)CC3)ncnc21	624497068	RGWWALCIKVKHGH-UHFFFAOYSA-N	300.366	0.905	0	40	DCAB	
COc1cccc(CC(=O)N2CCC[C@H](S(N)(=O)=O)C2)c1	40381243	FRTOBHJIFKNRRT-ZDUSSCGKSA-N	312.391	0.517	0	40	DCAB	
O=C1[C@H](NCc2nnc3n2CCCC3)CCN1CC(F)(F)F	76046763	INEHEDYQRWHRTA-SECBINFHSA-N	317.315	0.867	0	40	DCAB	
CCc1nsc(N2CCN(c3ncccc3C(N)=O)CC2)n1	78577647	SJPCHVPUXGKGRT-UHFFFAOYSA-N	318.406	0.921	0	40	DCAB	
CS(=O)(=O)NCCCN1CCN(Cc2ccccc2)CC1	47462961	FFYXQQQPKRVOGJ-UHFFFAOYSA-N	311.451	0.744	0	40	DCAB	
CC[C@@]1(C)NC(=O)N(NC(=O)CN(C)Cc2ccccc2)C1=O	23694759	GFQWZOIUZASQBI-MRXNPFEDSA-N	318.377	0.870	0	40	DCAB	
O=C1CN(C(=O)c2cccnc2OCC(F)(F)F)CCN1	24644301	GXLATHXOFSZHHV-UHFFFAOYSA-N	303.240	0.595	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)N(C[C@H]2CCOC2)C2CC2)C[C@@H](C)O1	106068995	OSCMAHQUCZEZOV-FRRDWIJNSA-N	318.439	0.841	0	40	DCAB	
CC[C@@H]1CN(Cc2nnc(C3CC3)n2C)CCN1C[C@H](C)O	106841115	MQHLPVFJGXJCBB-GXTWGEPZSA-N	307.442	0.970	0	40	DCAB	
NC(=S)Cc1nnc(N2CCOCC2)n1-c1ccccc1	3243434	UXOUADKOSNVIQG-UHFFFAOYSA-N	303.391	0.933	0	40	DCAB	
CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1C(=O)O	37838925	MSBRGZPIPUSZTC-JTQLQIEISA-N	312.347	0.284	0	40	DCAB	
C[C@@H]1CCC[C@@H](C)N1C(=O)CN1C(=O)NC2(CCOCC2)C1=O	57947573	WNOXVIXMLLDRLJ-VXGBXAGGSA-N	323.393	0.877	0	40	DCAB	
Cc1nn(C)c(C)c1CC(=O)N1CCN(c2ncccn2)CC1	10042786	REOVXGGAPHUPMU-UHFFFAOYSA-N	314.393	0.718	0	40	DCAB	
O[C@@H](CN1CCCN(C[C@@H]2CCCO2)CC1)Cn1cccn1	58379212	WWBRNCNPONQIDQ-HOTGVXAUSA-N	308.426	0.431	0	40	DCAB	
C[C@@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)N1CCOCC1	58343449	FYBASFHEOCZWBX-SNVBAGLBSA-N	306.318	0.392	0	40	DCAB	
NC(=O)[C@H]1CC(C(=O)NC[C@@H]2CCCO2)=NN1c1ccccc1	29403496	CQJGCAAYRGYTTQ-GXTWGEPZSA-N	316.361	0.402	0	40	DCAB	
O=C(NC1CCCCC1)C1=CC=CN2CCS(=O)(=O)N=C12	8719209	PPHNREOGOGUAKD-UHFFFAOYSA-N	309.391	0.933	0	40	DCAB	
C[C@H](Nc1ccc2c(c1)NC(=O)CO2)C(=O)N1CCNC1=O	25694739	MZMRHVIRYNQXGL-QMMMGPOBSA-N	304.306	0.370	0	40	DCAB	
COc1cccc(NC(=O)C[C@H](C(=O)O)N2CCNCC2)c1	22592931	YIUIMDODAWJJQR-CYBMUJFWSA-N	307.350	0.382	0	40	DCAB	
CCNC(=O)N[C@@H]1CN(C(=O)c2ccccc2O)C[C@@H]1OC	71898214	FASBFPFRRRJCDZ-YPMHNXCESA-N	307.350	0.551	0	40	DCAB	
O=C(CCN1CCn2c(nnc2C2CC2)C1)N1CCOCC1	84136963	DUTXCJVWYHADRC-UHFFFAOYSA-N	305.382	0.220	0	40	DCAB	
O=C(CNCc1ccc(N2CCCC2)nc1)N1CCOCC1	97035200	HFGLUNVKLJGNAG-UHFFFAOYSA-N	304.394	0.630	0	40	DCAB	
NS(=O)(=O)[C@H]1CCCN(C(=O)CN2CCc3ccccc32)C1	72293132	MMNBCCYMRXZLHB-ZDUSSCGKSA-N	323.418	0.329	0	40	DCAB	
CN(C)c1ncccc1C(=O)N1CC[C@H](N2CCOCC2)C1	89322851	IERJNQVRINLYMV-ZDUSSCGKSA-N	304.394	0.694	0	40	DCAB	
CN(Cc1ccon1)C(=O)Cn1ncc(N2CCCC2)cc1=O	23398605	XSGVPOVWTNHVHV-UHFFFAOYSA-N	317.349	0.490	0	40	DCAB	
Cc1nccc(CN2CCO[C@](C)(C(=O)N3CCOCC3)C2)n1	72379742	FOGOMEBPXAPXLM-INIZCTEOSA-N	320.393	0.235	0	40	DCAB	
c1cnc2c(N3CCOCC3)nc(N3CCOCC3)nc2n1	32105495	QKTVREVNVKMDHC-UHFFFAOYSA-N	302.338	0.093	0	40	DCAB	
Cc1n[nH]cc1C(=O)N1CCO[C@@H](c2ccc(C(N)=O)cn2)C1	72388054	GULQIELZJZGEIC-CYBMUJFWSA-N	315.333	0.426	0	40	DCAB	
COc1ccc(C(=O)N2CCCN(S(C)(=O)=O)CC2)cc1	32796888	IMNBOXFGIXFDNL-UHFFFAOYSA-N	312.391	0.803	0	40	DCAB	
CNc1cc([C@H]2CCN2S(=O)(=O)c2cn(C)cn2)nc(C)n1	72387630	CEWBASZNHAASBV-LLVKDONJSA-N	322.394	0.696	0	40	DCAB	
NC(=O)Nn1ccc2c(nnc3c(-c4ccccc4)cnn32)c1=O	40388274	GJVVDHUTZDLCCT-UHFFFAOYSA-N	321.300	0.728	0	40	DCAB	
C[C@H](CCc1ccccc1)NC(=O)CCC(=O)NCC(N)=O	199420539	SZBGGYVCXOZNID-GFCCVEGCSA-N	305.378	0.506	0	40	DCAB	
CCS(=O)(=O)N1CC[C@@]2(CCN(c3cnn(C)c3)C2=O)C1	96050554	TZQIRDMGRUNRAO-CYBMUJFWSA-N	312.395	0.199	0	40	DCAB	
Cc1cccc([C@@H](C)NC(=O)C2CCN(CC(N)=O)CC2)n1	91664302	POBBYNZCUZSYBJ-GFCCVEGCSA-N	304.394	0.765	0	40	DCAB	
CN1C(=O)CO[C@H](C(=O)NC[C@H]2CCCO2)[C@H]1c1ccccc1	252505035	IKDIPZDDUGZAIS-BMFZPTHFSA-N	318.373	0.880	0	40	DCAB	
CN(C)C[C@]1(O)CCCN(C(=O)c2n[nH]c3c2CCC3)CC1	257322317	WFLRZYJXJSRGGG-INIZCTEOSA-N	306.410	0.817	0	40	DCAB	
C[C@@]1(C(N)=O)CN(C(=O)Cn2cnc3ccccc32)CCO1	257256460	KLPHSBIFCHINHB-HNNXBMFYSA-N	302.334	0.139	0	40	DCAB	
CC(=O)N[C@H](C(=O)NCc1nnc2n1CCC2)C1CCCC1	43793026	UZRRXRVUXYCGAD-AWEZNQCLSA-N	305.382	0.535	0	40	DCAB	
O=C1CO[C@H]2CN(CC3(O)CCCC3)C[C@@H]2N1C1CCOCC1	585282326	DNAKWNLFXCWXBL-GJZGRUSLSA-N	324.421	0.382	0	40	DCAB	
COc1cccc([C@H]2CO[C@]3(C2)CN(CC(N)=O)C[C@H]3OC)c1	585290452	DHCRYDOGZIUXIB-FRFSOERESA-N	320.389	0.754	0	40	DCAB	
C[C@@H](CN1CCOCC1)NC(=O)NC[C@H](c1ccco1)N(C)C	44949303	CBLDOLYUEWSAHL-UONOGXRCSA-N	324.425	0.902	0	40	DCAB	
CCOc1ccc(Cl)c(C(=O)NCCS(N)(=O)=O)n1	55283336	YKEMTKVGUQTOHP-UHFFFAOYSA-N	307.759	0.152	0	40	DCAB	
O=C(c1sccc1-n1cnnn1)N1CCN(CC2CC2)CC1	55669560	NKOVMGOUDJCBLQ-UHFFFAOYSA-N	318.406	0.892	0	40	DCAB	
Cc1ccccc1N1C(=O)C[C@H](SC[C@@H](N)C(=O)O)C1=O	19720200	VNOZXPYOUZOEDE-KOLCDFICSA-N	308.359	0.772	0	40	DCAB	
O=C([C@@H]1CN(c2ccc3nccn3n2)CCO1)N1CCCC1	1888854731	YZRYQZODZALTHC-LBPRGKRZSA-N	301.350	0.557	0	40	DCAB	
Cc1ccc(O[C@H]2CCN(C(=O)c3ccc(=O)[nH]n3)C2)nc1	238876780	OGDXOEPAKBFWMP-NSHDSACASA-N	300.318	0.767	0	40	DCAB	
Cc1cc(N(C)C)nc(N2CCN(Cc3nc(C)no3)CC2)n1	2087124871	PPBGIHZYMBTZDN-UHFFFAOYSA-N	317.397	0.865	0	40	DCAB	
CN1CC(=O)N(c2cccnc2)C[C@]12CCN(c1ncccn1)C2	2055812395	GFTVIUQEJXCEKP-QGZVFWFLSA-N	324.388	0.799	0	40	DCAB	
Cc1cccc(NC(=O)C(=O)NCCN2CCOCC2)c1C	19831298	SUBOFPAOZRIHFY-UHFFFAOYSA-N	305.378	0.690	0	40	DCAB	
C[C@@H]1CN([C@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)CCO1	103505207	FNTAFAAVKJGXIU-NXEZZACHSA-N	304.350	0.904	0	40	DCAB	
COC(=O)N1CCC[C@H](NC(=O)N[C@@H]2CCN(C(C)C)C2)C1	106763322	MFINMSJDDOZXDT-QWHCGFSZSA-N	312.414	0.999	0	40	DCAB	
NC(=O)NC(=O)COC(=O)c1cncc(Br)c1	3272558	NSMLNEJEYDZNPV-UHFFFAOYSA-N	302.084	0.196	0	40	DCAB	
Cc1ccc(CC(=O)N2CCC(N3CCNC3=O)CC2)cn1	55786914	KMUKFDVIGXECIT-UHFFFAOYSA-N	302.378	0.949	0	40	DCAB	
Cc1n[nH]c([C@@H]2CN(C[C@@H](O)COCc3ccco3)CCO2)n1	107057159	LAUULORXDFXSFE-OCCSQVGLSA-N	322.365	0.657	0	40	DCAB	
CS(=O)(=O)c1ncc(S(=O)(=O)c2ccccc2)c(N)n1	57478024	PGDAYYACWTVDLV-UHFFFAOYSA-N	313.360	0.295	0	40	DCAB	
COCc1nc(N2CCN(C=O)CC2)[nH]c(=O)c1CCC(C)C	22448872	LATDCEYAQMGZKH-UHFFFAOYSA-N	322.409	0.783	0	40	DCAB	
CC1(C)NC(=O)N(CCCn2nnc(-c3ccco3)n2)C1=O	44944398	MECNBCZMKGXACA-UHFFFAOYSA-N	304.310	0.654	0	40	DCAB	
CS(=O)(=O)N1CCCC[C@H]1C(=O)NCCCn1cccn1	44911095	VCVFTCQBAIUJSV-LBPRGKRZSA-N	314.411	0.204	0	40	DCAB	
CCN(C(=O)CSC1=NCCS1)[C@@H]1CCS(=O)(=O)C1	58406169	ULDKDIAFCBKGMC-SECBINFHSA-N	322.477	0.858	0	40	DCAB	
CS(=O)(=O)Nc1ccc(NC(=O)c2ccc[nH]c2=O)cc1	11363056	FLJCVYIEMZKZMY-UHFFFAOYSA-N	307.331	0.999	0	40	DCAB	
CN(C)S(=O)(=O)N1CCN(Cc2ccc(Cl)nc2)CC1	36744835	ZRUJSCSWKWNCJK-UHFFFAOYSA-N	318.830	0.659	0	40	DCAB	
CC[C@H](CO)NC(=O)C(=O)Nc1cccc(N2CCOC2=O)c1	48604847	ANGQYQRUOJXOAP-SNVBAGLBSA-N	321.333	0.469	0	40	DCAB	
O=C1CC[C@@H](C(=O)NCc2ccnc(N3CCOCC3)c2)CN1	65578169	QXWVTAHBEKOXAT-CYBMUJFWSA-N	318.377	0.061	0	40	DCAB	
CC(=O)N1CCN(CCNC(=O)c2cc(C3CC3)[nH]n2)CC1	65593643	PTNBYWMVPZLOLD-UHFFFAOYSA-N	305.382	0.181	0	40	DCAB	
CN(C)C(=O)Cn1cc(NS(=O)(=O)c2ccccc2)cn1	66242179	XJKUHEXOTKDDSO-UHFFFAOYSA-N	308.363	0.772	0	40	DCAB	
COc1ccccc1/C=C/C(=O)N1CCCN(CC(N)=O)CC1	69615775	MTFKTTXTEVMTGK-BQYQJAHWSA-N	317.389	0.728	0	40	DCAB	
C[C@@H](O)CN1CCN(C[C@H](O)COCc2cccs2)CC1	71877165	OERKKAULKQRDJC-KGLIPLIRSA-N	314.451	0.624	0	40	DCAB	
CN(C(=O)c1cc2c([nH]c1=O)CCC2)[C@H]1CCS(=O)(=O)C1	83855731	BTZDYYVGYIJIOK-JTQLQIEISA-N	310.375	0.123	0	40	DCAB	
CN(C)C(=O)c1cc2c(s1)CCN(C[C@@]1(O)CCCNC1)C2	72425752	DDDBCKQXBPMTHO-MRXNPFEDSA-N	323.462	0.923	0	40	DCAB	
CN(C)C[C@H]1CN(CC(=O)N2CCc3ccccc32)CCO1	72267642	LIFFOYXWKRHLBE-HNNXBMFYSA-N	303.406	0.838	0	40	DCAB	
Cc1ccccc1CNC(=O)CN(C)C[C@H]1CCS(=O)(=O)C1	72294000	PBLBXQKQFMNNKD-CQSZACIVSA-N	324.446	0.978	0	40	DCAB	
CCn1ncc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c1C(N)=O	36611025	VMTXQRYHOLQDEX-RKDXNWHRSA-N	308.338	0.831	0	40	DCAB	
COc1cc(OC)cc(C(=O)N2CCO[C@](C)(C(N)=O)C2)c1	72379491	GPBZPNLOINHZOG-HNNXBMFYSA-N	308.334	0.420	0	40	DCAB	
O=S(=O)(O)c1cncc(Br)c1N1CCOCC1	72210943	NCDIDQINZALEIG-UHFFFAOYSA-N	323.168	0.927	0	40	DCAB	
CN(C(=O)c1ccc(Cl)cc1)[C@@H]1CS(=O)(=O)C[C@@H]1O	217374895	NAJSOLVPGACNAL-MNOVXSKESA-N	303.767	0.570	0	40	DCAB	
COc1ccnc(N2CCN(CC3(CC(=O)O)CC3)CC2)n1	566358087	DTMJJLWRXGCLBG-UHFFFAOYSA-N	306.366	0.862	0	40	DCAB	
Cc1cc(=O)[nH]c([C@@H]2CCCN(C(=O)c3cnn(C)c3)C2)n1	72351258	MJLBXMKDYFPXSH-LLVKDONJSA-N	301.350	0.832	0	40	DCAB	
CCN1CCC[C@@](O)(CN2CCN(c3cnccn3)CC2)C1	46087865	QWYCQIMYMCWPTJ-INIZCTEOSA-N	305.426	0.445	0	40	DCAB	
CCS(=O)(=O)N1C[C@H]2O[C@H](C[C@@H]2C(=O)N2CCCC2)C1	96253209	BHGGWBDDDJTOLZ-GRYCIOLGSA-N	302.396	0.048	0	40	DCAB	
CO[C@@H](C)CCNC(=O)N[C@H]1CCN(CC(F)(F)F)C1=O	95395475	BXHLDQPGYXWRPA-IUCAKERBSA-N	311.304	0.874	0	40	DCAB	
COCCO[C@H]1CCN([C@H]2CCOC2)[C@H]1Cc1cnn(C)c1	96200667	SHHRFJPECMNSBP-JYJNAYRXSA-N	309.410	0.857	0	40	DCAB	
CS(=O)(=O)N1CC2(C1)OCC[C@@H]2COCc1ccncc1	247502214	FUXGQSLLCYMAHB-CYBMUJFWSA-N	312.391	0.649	0	40	DCAB	
CC(C)N1CCN(C(=O)Cc2ccc(F)cc2)[C@H](C(N)=O)C1	257313547	UTCDFHAXNHRNME-AWEZNQCLSA-N	307.369	0.775	0	40	DCAB	
O=S(=O)(C1CCCCC1)N1C[C@@H](O)[C@H](N2CCCC2)C1	257322443	WGABBELUINNLGG-ZIAGYGMSSA-N	302.440	0.790	0	40	DCAB	
CN(C(=O)CN1Cc2ccccc2C1=O)[C@@H]1CCC[C@@H](O)[C@@H]1O	257299334	RPPHIRQJEWBWRM-IIAWOOMASA-N	318.373	0.375	0	40	DCAB	
COC[C@@H]1CCS(=O)(=O)C12CN(C(=O)c1occc1C)C2	253477451	FWUXICWMHAUDQE-NSHDSACASA-N	313.375	0.864	0	40	DCAB	
CO[C@@H]1COC[C@@H](CNC(=O)C2(c3cccc(F)c3)CC2)[C@@H]1O	585284159	FNIXQTJTCBBFSF-DFBGVHRSSA-N	323.364	0.996	0	40	DCAB	
CNCc1cc(N(C)C)nc([C@@H]2CCCN2C(=O)COC)n1	19760791	SBCQMZBQAJRZSB-LBPRGKRZSA-N	307.398	0.572	0	40	DCAB	
COc1c(C)cccc1C(=O)NC[C@@H]1COC[C@@H](OC)[C@H]1O	643585674	XWMKMLCPKBNDIM-BNOWGMLFSA-N	309.362	0.756	0	40	DCAB	
O=C1CCC(C(=O)OCC(=O)Nc2ccc3c(c2)CCC3)=NN1	4334134	VLCWVPZTMHVMRS-UHFFFAOYSA-N	315.329	0.923	0	40	DCAB	
O=C([C@H]1CN(c2ncnc3c2CCC3)CCO1)N1CCCC1	1889095503	PWSLAMKLPLPBJZ-CQSZACIVSA-N	302.378	0.793	0	40	DCAB	
CNC(=O)NC(=O)CN(C)[C@@H](C)c1ccc(-n2cncn2)cc1	17306054	NHGHYWIQDBBMTI-NSHDSACASA-N	316.365	0.716	0	40	DCAB	
CN(Cc1cnn(C)c1)S(=O)(=O)c1ncn(C)c1Cl	27957243	DTRWNSRBYMAUBV-UHFFFAOYSA-N	303.775	0.628	0	40	DCAB	
CS(=O)(=O)N(CC(=O)O)Cc1ccc2c(c1)OCCO2	32185734	BBKMOEGQUWAGIQ-UHFFFAOYSA-N	301.320	0.304	0	40	DCAB	
COc1cc(N2CCN(C(=O)N3CCOCC3)CC2=O)ccn1	1776008025	TXEMZHZNCWLZOE-UHFFFAOYSA-N	320.349	0.191	0	40	DCAB	
O=C(O)[C@@H]1COCCN1S(=O)(=O)c1cccc(Cl)c1F	88376555	IGLQIYMLYBEAND-QMMMGPOBSA-N	323.729	0.953	0	40	DCAB	
CS(=O)(=O)N1CCC(C(=O)NCCCc2cnoc2)CC1	252497344	QEIBIVWCUGGZNM-UHFFFAOYSA-N	315.395	0.395	0	40	DCAB	
C[C@H](O)C(=O)N[C@@H](Cc1ccsc1)C(=O)O[C@H](C)C(=O)O	2060999873	IXFGEVHWZTTWGW-XKSSXDPKSA-N	315.347	0.173	0	40	DCAB	
CCN1CCN(CC(=O)Nc2ccccc2OC)C(=O)C1=O	4326308	AUHONZVSSZRQGW-UHFFFAOYSA-N	305.334	0.324	0	40	DCAB	
Cn1cc(N2CC(N3C[C@@H]4CCC[C@H]4C3)C2)c(=O)n(C)c1=O	2298168894	JLUDJXYROJEVLH-RYUDHWBXSA-N	304.394	0.005	0	40	DCAB	
CC[C@H]1CN(C(=O)c2ccc(S(=O)(=O)NC)cc2)CCO1	30762954	ZGMJGZXAVBUFKU-LBPRGKRZSA-N	312.391	0.846	0	40	DCAB	
NC(=O)C1CCN(Cn2nc(-c3ccc(F)cc3)oc2=O)CC1	40477453	SEZOOZFODVPMTM-UHFFFAOYSA-N	320.324	0.797	0	40	DCAB	
CS(=O)(=O)NC(=O)CCCn1cnc2ccccc2c1=O	40543901	IKWHVFJPPVGNFJ-UHFFFAOYSA-N	309.347	0.253	0	40	DCAB	
CCOCC(=O)Nc1cc(C)nn1-c1nc(CC)cc(=O)[nH]1	7419417	FWRSCCCHRKHYAS-UHFFFAOYSA-N	305.338	0.801	0	40	DCAB	
Cc1ncc(CN(C)[C@H](C)C(=O)N2CCC[C@H](C(N)=O)C2)s1	53154135	OZSKXULPROJVOQ-PWSUYJOCSA-N	324.450	0.996	0	40	DCAB	
O=C(Cn1nc2cnccn2c1=O)N1CCc2sccc2C1	97107152	DGCFYTOJLLROMX-UHFFFAOYSA-N	315.358	0.537	0	40	DCAB	
CN(Cc1ccncc1)C(=O)C1CCN(S(C)(=O)=O)CC1	47632309	GWVOVRSWOSNQQJ-UHFFFAOYSA-N	311.407	0.712	0	40	DCAB	
C[C@@H](Cn1ccnc1)NC(=O)c1cnc2n(c1=O)CCS2	42513215	LRECDCRETRJSPR-VIFPVBQESA-N	305.363	0.364	0	40	DCAB	
NC(=O)CN1CCC(NC(=O)c2cc3ccccc3[nH]2)CC1	43122209	WAQGCBULBFJMDK-UHFFFAOYSA-N	300.362	0.847	0	40	DCAB	
Cn1cnnc1C1CCN(C(=O)c2ccn(C)c(=O)c2)CC1	24694464	ZGJNVEHIHBOBBA-UHFFFAOYSA-N	301.350	0.534	0	40	DCAB	
O=C(CN1CCCCCC1=O)N1CCN(c2cnccn2)CC1	25343300	VFGGDEXVTRARNJ-UHFFFAOYSA-N	317.393	0.528	0	40	DCAB	
c1cnnc(NC[C@@H]2CN(CCOC[C@H]3CCCO3)CCO2)c1	107141343	OHKDCRGRVFWNIP-HUUCEWRRSA-N	322.409	0.785	0	40	DCAB	
Cc1ccccc1N1C(=O)C[C@@H](SC[C@H](N)C(=O)O)C1=O	10037951	VNOZXPYOUZOEDE-GXSJLCMTSA-N	308.359	0.772	0	40	DCAB	
CNC(=O)CN1CCC(NC(=O)N[C@H](C)Cc2ccco2)CC1	48300432	ZZPPROYHBWKVRW-GFCCVEGCSA-N	322.409	0.720	0	40	DCAB	
C[C@@H]1CN(S(=O)(=O)NCCCOCC2CC2)C[C@@H](C)O1	69415032	MQSLICUULJYTFQ-VXGBXAGGSA-N	306.428	0.747	0	40	DCAB	
CCN(CC)S(=O)(=O)c1ccc(NCCO)c(C(=O)O)c1	3888778	PDFYTPYMRMERDE-UHFFFAOYSA-N	316.379	0.820	0	40	DCAB	
COCCN1C(=O)C(=O)N(CN2CCc3ccccc3C2)C1=O	14142057	JPVHMCPHJNTHPC-UHFFFAOYSA-N	317.345	0.439	0	40	DCAB	
O=C(COC(=O)c1ccc[nH]c1=O)NCc1ccc(F)cc1	16045407	JHZXPDRTKWJGRA-UHFFFAOYSA-N	304.277	0.987	0	40	DCAB	
CNCCN1C(=O)CC[C@H]2CN(c3ccnc(N)n3)CC[C@H]21	72409493	CXHSWNHPTXYIHJ-NWDGAFQWSA-N	304.398	0.096	0	40	DCAB	
Cn1ccs/c1=N\C(=O)COc1ccc(CC(N)=O)cc1	96418334	BWBNBWPNVABYAF-PEZBUJJGSA-N	305.359	0.621	0	40	DCAB	
CCc1ncc2c(n1)CN(CCC(=O)N1CCOCC1)CC2	72268491	BVVSPDFRORBVRY-UHFFFAOYSA-N	304.394	0.646	0	40	DCAB	
O=C(CCc1ccsc1)NCCN1CCS(=O)(=O)CC1	72280304	ICGDQMXWAMTBCM-UHFFFAOYSA-N	316.448	0.527	0	40	DCAB	
CCOC(=O)C[C@H]1C(=O)NCCN1C(=O)/C=C/c1ccccc1	27026725	UFDWWHBIERTZBU-VFNNOXKTSA-N	316.357	0.980	0	40	DCAB	
COc1ccc(O[C@@H](C)C(=O)N2CCN3C(=O)NC[C@@H]3C2)cc1	75106075	YINZTGNGXRKTJG-NWDGAFQWSA-N	319.361	0.699	0	40	DCAB	
C[C@H]1CN(C(=O)[C@H]2CCCN(S(C)(=O)=O)C2)C[C@@H](C)O1	28223369	DLLCSBPBRHDOFU-TUAOUCFPSA-N	304.412	0.294	0	40	DCAB	
Cn1c(=O)[nH]c(=O)c2c1nc(NN)n2Cc1cccc(Cl)c1	62720483	XZGMOZCNGBCVCK-UHFFFAOYSA-N	320.740	0.411	0	40	DCAB	
O=C([C@@H]1C[C@@H](O)CN1)N1CCN(c2ccc(Cl)cc2)CC1	37296271	XFHWZYSSBRPIEG-KGLIPLIRSA-N	309.797	0.711	0	40	DCAB	
OC[C@H]1C[C@@H](NCc2cccc(C(F)(F)F)c2)[C@H](O)[C@@H]1O	225503132	FBCBBVAHCYDTAJ-JHEVNIALSA-N	305.296	0.898	0	40	DCAB	biogenic,in-vitro
CC(C)NC(=O)C[C@@H]1C[C@H]2O[C@H](CNC3CCC3)[C@@H](O)[C@H]2O1	225511963	PBVCLGWERKETMR-HGYYMRRCSA-N	312.410	0.329	0	40	DCAB	biogenic,in-vitro
CN(C)C(=O)COCc1cncc2c1CCN([C@@H]1CCOC1)C2	96189391	AHFXWOZDOXYNEM-OAHLLOKOSA-N	319.405	0.833	0	40	DCAB	
O=C(O)CN1CCC[C@]2(COCCN(c3cnccn3)C2)C1	96229358	SACURAGUYALUTD-HNNXBMFYSA-N	306.366	0.480	0	40	DCAB	
N[C@H]1CN(Cc2cc(=O)c3cc(F)ccc3[nH]2)C[C@@H]1CCO	91650072	IUDSJWUFAUCFDA-HZMBPMFUSA-N	305.353	0.809	0	40	DCAB	
O=C1NCCO[C@H]2CN(C(=O)CCOc3ccccc3)CC[C@@H]12	96206004	UZSWGMDOZZSKRO-CABCVRRESA-N	318.373	0.819	0	40	DCAB	
CC(=O)NCC(=O)NCC(=O)N(C)C1C2CC3CC(C2)CC1C3	96402377	PBFQSJRXLSSGHJ-UHFFFAOYSA-N	321.421	0.522	0	40	DCAB	
CC(C)c1cc(C(=O)NCCCO)nc(N2CCOCC2)n1	96100970	JTNJOZCYEVARKJ-UHFFFAOYSA-N	308.382	0.549	0	40	DCAB	
O=C(O)c1ccc(C(=O)N2CCC[C@H]2Cn2cncn2)cn1	607834244	GFZVSLGMWOQBIJ-NSHDSACASA-N	301.306	0.676	0	40	DCAB	
Cc1cccc2nc(C(=O)N3C[C@@H](O)[C@H](N4CCCC4)C3)cn12	257208169	BLAMRCSJGANZMB-HUUCEWRRSA-N	314.389	0.924	0	40	DCAB	
COc1ccc([C@@H]2CN(S(=O)(=O)N(C)C)CCN2C)cc1	257306876	SWJIKBGLCGRSHJ-AWEZNQCLSA-N	313.423	0.790	0	40	DCAB	
CC(=O)N1[C@H]2CCN(C(=O)c3cnn(C)c3)C[C@@H]2C[C@]1(C)CO	257259362	KXZCQALKDIFIBB-DUVNUKRYSA-N	320.393	0.254	0	40	DCAB	
CN(C)[C@@H]1CN(C(=O)c2ccc(-n3cccn3)nc2)C[C@H]1O	257220545	DLEPGSVOHLQQBF-CHWSQXEVSA-N	301.350	0.014	0	40	DCAB	
Cc1nonc1CC(=O)N1CCC[C@@H](c2ccnc(O)n2)C1	257202073	AKIGTMSPKNUOPG-SNVBAGLBSA-N	303.322	0.822	0	40	DCAB	
Cn1cnc(C(=O)NC[C@H]2C[C@@]3(C)[C@@H](O)CCCC[C@H]3N2)c1	257213649	CINKGEAUYOGKQO-OEYIWLLWSA-N	306.410	0.822	0	40	DCAB	
CC(C)N1C(=O)C[C@H](NC(=O)c2ccc(C(=O)O)cc2F)C1=O	262420435	QMAMLZCNUAGKCY-NSHDSACASA-N	322.292	0.790	0	40	DCAB	
COC[C@@]1(CC(N)=O)CCCN1C(=O)CCn1nccc1C	585277582	NEKUTYAEVBJRLT-HNNXBMFYSA-N	308.382	0.465	0	40	DCAB	
CS(=O)(=O)NCCC(=O)N1CCC[C@@H](C(F)(F)F)C1	44916132	MPADYOPNJRSDFM-MRVPVSSYSA-N	302.318	0.727	0	40	DCAB	
COC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1cnn(C)c1	55580333	RQQCEUYFYTURHE-UHFFFAOYSA-N	321.358	0.958	0	40	DCAB	
COc1ccc(C)cc1NC(=O)CNc1ccn(CC(N)=O)n1	58161420	UBXZQFXOVDAGGM-UHFFFAOYSA-N	317.349	0.736	0	40	DCAB	
COc1ncc(Cl)c(N[C@H](C)C(=O)N2CCOCC2)n1	91476727	CXSNEYHCXWMHGZ-MRVPVSSYSA-N	300.746	0.798	0	40	DCAB	
O=S(=O)(c1ccc2c(c1)CCO2)N1CC(Cn2cncn2)C1	888106905	DKZUHNAZPSRYGX-UHFFFAOYSA-N	320.374	0.534	0	40	DCAB	
CN(C(=O)CCOc1ccccc1F)[C@@H]1COC[C@@H](O)[C@H]1O	1615130562	QQYATQFLBVJTQJ-JMSVASOKSA-N	313.325	0.174	0	40	DCAB	
CC(=O)O[C@H]1OCCO[C@H]1NC(=S)NCc1ccco1	13634326	CXFZSCKXTJFRHO-GHMZBOCLSA-N	300.336	0.506	0	40	DCAB	
CSc1nc2n(n1)[C@@H](c1cn(C)nc1C)C(C(N)=O)=C(C)N2	17054954	KSJCKPIUGHNAMK-JTQLQIEISA-N	319.394	0.816	0	40	DCAB	
Cc1ccc(N2C(=O)C[C@@H](SC[C@H](N)C(=O)O)C2=O)cc1	19722838	NRIXCUZRSDFPGG-WDEREUQCSA-N	308.359	0.772	0	40	DCAB	
CC(C)N1C[C@@]2(COCC1=O)CN(C(=O)CC1CC1)CCO2	2037983827	HRIWIOPNHDGPHH-MRXNPFEDSA-N	310.394	0.651	0	40	DCAB	
CCN1CCO[C@H]2CN(C(=O)c3cc(OC)no3)CC[C@@H]2C1	1565553110	KUWKBYKSKLHHOY-YPMHNXCESA-N	309.366	0.866	0	40	DCAB	
Nn1c(SCc2ccc(F)cc2)nnc(CCC(=O)O)c1=O	4727560	VJJSCGZDJZHBEQ-UHFFFAOYSA-N	324.337	0.801	0	40	DCAB	
CN(C)S(=O)(=O)NC[C@@H]1CC(=O)N(c2ccc(F)cc2)C1	9036294	NURQUJFRFKCGQU-JTQLQIEISA-N	315.370	0.575	0	40	DCAB	
C[C@H](O)CN1CC2=C(C1=O)[C@@H](c1ccc(F)cc1)NC(=O)N2	12345865	CRWYIKADYNRFIW-ISVAXAHUSA-N	305.309	0.657	0	40	DCAB	
O=C(NC[C@]1(O)CCc2ccccc2C1)C(=O)Nc1ccon1	85560404	PUKQOKNKBKRLNF-INIZCTEOSA-N	315.329	0.649	0	40	DCAB	
Cn1cnc(S(=O)(=O)NC[C@@](O)(c2ccccc2)C2CC2)c1	96025981	SUMUZEWLYLYKLG-OAHLLOKOSA-N	321.402	0.996	0	40	DCAB	
CCOC(=O)C1=NN[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]12	100061345	IUVQLEITIGXDTB-UWVGGRQHSA-N	305.265	0.206	0	40	DCAB	
CC(C)NC(=S)NNC1=c2cc(C(C)C)ccc2=NC1=O	100468068	WJXYPLIEMDRQOE-UHFFFAOYSA-N	304.419	0.455	0	40	DCAB	
O=C(NCC(=O)N1CCCC1)C(=O)Nc1ccc2cc[nH]c2c1	32103507	NVYHWTXFDZMGIW-UHFFFAOYSA-N	314.345	0.845	0	40	DCAB	
C[C@H](Sc1ccc(S(=O)(=O)N(C)C)cn1)C(=O)N(C)C	32741893	AJFTZKAFCLLQNK-VIFPVBQESA-N	317.436	0.901	0	40	DCAB	
C[C@H](Cn1ccnc1)NC(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1	69739197	OHAIWPFEVTZRPN-NXEZZACHSA-N	318.299	0.799	0	40	DCAB	
CCCn1c(N)c(C(=O)CSc2ncccn2)c(=O)[nH]c1=O	6913308	WYZMTUUZWVIHGG-UHFFFAOYSA-N	321.362	0.294	0	40	DCAB	
Cc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)c(C)c1	7308429	NWZMLEIRDQGIQR-LLVKDONJSA-N	303.405	0.769	0	40	DCAB	
Cc1nn(C)c2ncc(NC(=O)[C@@H]3CCS(=O)(=O)C3)cc12	48287324	COBIDJFCSYGXIK-SECBINFHSA-N	308.363	0.650	0	40	DCAB	
C[C@@H](C(=O)N1CCCN(C[C@@H]2CCCO2)CC1)S(C)(=O)=O	44949531	OGHHCHPEBOADQG-STQMWFEESA-N	318.439	0.133	0	40	DCAB	
C[C@@H]1CCC[C@H](NC(=O)CCn2cc(S(N)(=O)=O)cn2)C1	58344304	QBBIVCOBDOIPGK-MNOVXSKESA-N	314.411	0.616	0	40	DCAB	
CC(C)C(=O)Nc1cc2c(cc1N(C)C)n(C)c(=O)c(=O)n2C	20468331	MHWYYTKMSZFWPZ-UHFFFAOYSA-N	318.377	0.898	0	40	DCAB	
Cn1ccc(C(=O)N2C[C@@H]3[C@@H](C2)c2ccccc2S3(=O)=O)n1	306142108	WPSGHJXAUGRTMT-SMDDNHRTSA-N	317.370	0.816	0	40	DCAB	
CS(=O)(=O)NC1CCN(C(=O)CC[C@@H]2CCCO2)CC1	46183228	KFUJEOBBVHOTHW-LBPRGKRZSA-N	304.412	0.486	0	40	DCAB	
COCCn1c(S[C@H](C)C(=O)NC(N)=O)nc(C)c1C	48411579	YGGMAEPPLQOQCN-SECBINFHSA-N	300.384	0.822	0	40	DCAB	
COC(=O)[C@H](C)NC(=O)Cc1c(C)nc2c(c1C)c(=O)[nH]n2C	69898733	ARWSQRFVIIAENW-VIFPVBQESA-N	320.349	0.099	0	40	DCAB	
O=C(CN[C@@H]1CCc2ncnn2C1)N1CCO[C@@H]2CCCC[C@@H]21	69810315	IVUPHMJIGQIGRA-HZSPNIEDSA-N	319.409	0.353	0	40	DCAB	
Cc1cccc(C)c1-n1nnnc1CN[C@H]1CCc2ncnn2C1	69902513	LEKVPOREJWTONZ-ZDUSSCGKSA-N	324.392	0.975	0	40	DCAB	
CC(=O)N[C@@H](C(=O)N1CCN(c2nccs2)CC1)C(C)C	13001244	WKYQRCBLPOVBRJ-GFCCVEGCSA-N	310.423	0.952	0	40	DCAB	
CCN(CC)CCN[C@@H](CC(=O)Nc1cccnc1)C(=O)O	22884358	NCTYBOITRMWEKK-ZDUSSCGKSA-N	308.382	0.795	0	40	DCAB	
COCCn1ccc(NC(=O)CNC(=O)c2ccccc2)n1	69454976	QBDITQMOWKUXDF-UHFFFAOYSA-N	302.334	0.898	0	40	DCAB	
CNC(=O)[C@@H](CC(C)C)NC(=O)c1nc2nc(C)cc(C)n2n1	69456631	WAEKTPHROKCJQL-LLVKDONJSA-N	318.381	0.632	0	40	DCAB	
CS(=O)(=O)c1nnc(NC(=O)[C@H]2C[C@H]2c2ccccc2)[nH]1	69513163	UGLQUNRRGYXODT-UWVGGRQHSA-N	306.347	0.950	0	40	DCAB	
O=C(CCN1CCCC[C@H]1Cn1cncn1)N1CCOCC1	71876370	URSQOAYUJKAUNG-AWEZNQCLSA-N	307.398	0.382	0	40	DCAB	
COc1ccc2nnc(CCC(=O)Nc3cnn(C)c3)n2n1	72404229	WIBLHPQKJQYPEW-UHFFFAOYSA-N	301.310	0.438	0	40	DCAB	
C[C@@H](NCC(=O)N1CCOCC1)c1ccc(-n2ccnn2)cc1	97033687	HCGQEEOUFQFXMC-CYBMUJFWSA-N	315.377	0.777	0	40	DCAB	
Cc1cc(C)c(CNC(=O)CCNc2ncccn2)c(=O)[nH]1	72281273	PJNWNKAXWVFUKH-UHFFFAOYSA-N	301.350	0.900	0	40	DCAB	
CCc1n[nH]c([C@H]2CN(C(=O)[C@@H](C)n3cccn3)CCO2)n1	95402169	GHAGGBGHASTIDS-GHMZBOCLSA-N	304.354	0.725	0	40	DCAB	
COCc1ccc(C(=O)NCCCN2CCNC(=O)C2)cc1	89420325	DVRNNWYAGBKDFW-UHFFFAOYSA-N	305.378	0.385	0	40	DCAB	
Cc1ccc(C(=O)NCCCN2C[C@@H](C)O[C@H](C)C2)c(=O)[nH]1	75119341	KXAINZUIGLLSBS-CHWSQXEVSA-N	307.394	0.912	0	40	DCAB	
O=C1CC[C@@H](NC(=O)c2ccc(Br)cc2)C(=O)N1	89751646	LPCQTAJHFUWPDE-SECBINFHSA-N	311.135	0.984	0	40	DCAB	
Cn1ncc2c(=O)n(C[C@H](O)COc3ccc(F)cc3)cnc21	42758203	ZVMAUBIMYMHWNK-NSHDSACASA-N	318.308	0.709	0	40	DCAB	
O=C(NCCO)c1ccc(N2C(=O)c3cccnc3C2=O)cc1	408722523	VHQWVXFWIWLSGQ-UHFFFAOYSA-N	311.297	0.604	0	40	DCAB	
CN1C(=O)[C@@H]2[C@@H](C1=O)C1(O)c3ccccc3C2(N)c2ccccc21	31818612	ZXBWBJZXTCWRKI-GKVPXEHWSA-N	320.348	0.683	0	40	DCAB	
C[C@H]1C[C@@H]1C(=O)N1CC(CS(=O)(=O)NCc2ccco2)C1	521398233	DKCMREYGFHCFHL-GWCFXTLKSA-N	312.391	0.813	0	40	DCAB	
Cc1cc(C)n2nc(C(=O)N3CCC(CC(N)=O)CC3)nc2n1	40542721	VKWJXHJMELXOSW-UHFFFAOYSA-N	316.365	0.469	0	40	DCAB	
Cc1noc([C@]23COC[C@H]2CN(C(=O)Cc2ccco2)C3)n1	96220118	IIZMUOCRYUOXDN-IAQYHMDHSA-N	303.318	0.940	0	40	DCAB	
CNC(=O)[C@@H]1C[C@H]2CN(C(=O)C3CCOCC3)C[C@H]2N1C(C)C	96054247	GJDKEPMLMHHNQP-SOUVJXGZSA-N	323.437	0.469	0	40	DCAB	
Cc1ccnc([C@H]2CN(S(=O)(=O)c3cn[nH]c3)CCO2)n1	257215379	CPWHQFPLXHTXDA-LLVKDONJSA-N	309.351	0.270	0	40	DCAB	
CCCn1cc(Cl)c(C(=O)N(C)[C@@H]2CC[C@@H](O)[C@@H]2O)n1	257292456	QLNLSIPUNHUNHB-CKYFFXLPSA-N	301.774	0.903	0	40	DCAB	
NC[C@H]1O[C@@H]2C[C@H](CC(=O)NCc3ccc(F)cc3)O[C@@H]2[C@@H]1O	604382016	YZQXRYCGEVVEME-DFMBRWPFSA-N	324.352	0.077	0	40	DCAB	biogenic,in-vitro
COc1nc(CNC(=O)c2ccc(OC)c(F)c2)nc(OC)n1	575603761	KGSRJUHIVYZIMH-UHFFFAOYSA-N	322.296	0.967	0	40	DCAB	
O[C@@H]1[C@H](O)COC[C@H]1CNCc1ccc(Cn2cccn2)cc1	585286610	NIQSSRHTKCMGJE-ZACQAIPSSA-N	317.389	0.389	0	40	DCAB	
O=C1CCN([C@H](C(=O)N2CCOCC2)c2ccccc2)CCN1	54258539	BATCVMHHXURODR-INIZCTEOSA-N	317.389	0.408	0	40	DCAB	
CN(C)CCN1CCCN(C)CCN(C)CCCN(C)CC1	68604183	XWBGIJSTJCOBSR-UHFFFAOYSA-N	313.534	0.439	0	40	DCAB	
CN(CC(=O)NC[C@H]1CCCO1)S(=O)(=O)c1ccccc1	16187762	LKISSWDDPPOKOB-GFCCVEGCSA-N	312.391	0.602	0	40	DCAB	
CN(C)c1nc([C@H]2CCN(C(=O)C[C@@H]3CCCO3)C2)cc(=O)[nH]1	19585125	DQMIRAYTEJKRPP-RYUDHWBXSA-N	320.393	0.721	0	40	DCAB	
Cc1cccnc1C(=O)N1CC[C@@H]2OCC(=O)N(C)C[C@H]2C1	2037984468	BWWUFMWEOHITOP-STQMWFEESA-N	303.362	0.709	0	40	DCAB	
COC1(CC(=O)N2CC3(CCN(S(C)(=O)=O)C3)C2)CCC1	1565549686	ZKFMKTJRQRMNLK-UHFFFAOYSA-N	316.423	0.440	0	40	DCAB	
CNC(=O)[C@]1(n2cccn2)CCCN(C(=O)c2cocn2)C1	2055772543	SGMYRMNJQPPEPG-AWEZNQCLSA-N	303.322	0.249	0	40	DCAB	
Cc1cc(N2CCO[C@@H](C(=O)N3CCCC3)C2)n2nccc2n1	2086854624	MFSUAHKALSCEJS-CYBMUJFWSA-N	315.377	0.865	0	40	DCAB	
COCCN1C[C@@H](C(=O)NC(C)(C)CCC(=O)O)CC1=O	50195694	XGQLMMGLBHVTGS-JTQLQIEISA-N	300.355	0.241	0	40	DCAB	
CNC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1	40476267	LQUORXYLBOYUOY-UHFFFAOYSA-N	313.379	0.341	0	40	DCAB	
CC1=NNC(=O)[C@H]1CCNC(=O)c1nc2ccccc2c(=O)[nH]1	101143337	ONRQHMFOZWKRIS-VIFPVBQESA-N	313.317	0.165	0	40	DCAB	
O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(=O)[nH]n1	21066255	QQKUBNZUTOLLGZ-UHFFFAOYSA-N	301.306	0.254	0	40	DCAB	
Cc1cccc(C)c1N1C(=O)C[C@H](NN2CCOCC2)C1=O	101982879	SPGLGAPHSSITFC-ZDUSSCGKSA-N	303.362	0.772	0	40	DCAB	
Cc1nc2ncnn2c(C)c1CCC(=O)NC[C@@H]1CCCO1	32716564	HFRDOCQDPUYVSY-LBPRGKRZSA-N	303.366	0.969	0	40	DCAB	
Cc1nnc(NC(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)s1	102293215	GNHBBGJJZQMTEP-DTORHVGOSA-N	306.347	0.736	0	40	DCAB	
CC[C@H](CNC(=O)Cn1cnnn1)N1CCc2ccccc2C1	46246600	YPWLPXWDRUQHHO-OAHLLOKOSA-N	314.393	0.626	0	40	DCAB	
O[C@@]1(CNCCc2nc3c(s2)CCCC3)CNCCOC1	77424079	FZLHZRQTSVLELY-HNNXBMFYSA-N	311.451	0.505	0	40	DCAB	
O=S(=O)(CS(=O)(=O)N1CCCCC1)N1CCCCC1	1703778	TZLQOHXMSRYZOK-UHFFFAOYSA-N	310.441	0.575	0	40	DCAB	
Cc1cc(C(=O)N2CCN(Cc3ccn(C)c(=O)c3)CC2)on1	52967025	WFFVNINKDURVQZ-UHFFFAOYSA-N	316.361	0.640	0	40	DCAB	
O=C(CNCCN1CCOCC1)N1CCCc2ccccc21	22037602	RVCVNBKTUVSOII-UHFFFAOYSA-N	303.406	0.888	0	40	DCAB	
CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1nncs1)C2=O	54194850	JRQRJKJPJALLFJ-UHFFFAOYSA-N	323.378	0.977	0	40	DCAB	
COc1ccc(N([C@@H]2CCS(=O)(=O)C2)S(C)(=O)=O)cc1	1254034	PETKWUXSVAYTGV-LLVKDONJSA-N	319.404	0.648	0	40	DCAB	
CCN1CCN([C@@H]2CCN(C(=O)CCn3cccn3)C2)CC1	106803928	XVBYYNMKIZXSPO-OAHLLOKOSA-N	305.426	0.512	0	40	DCAB	
C[C@H]1CCC[C@H](C)N1C(=O)Cn1cnc2c(cnn2C)c1=O	26171045	BEDIJCQOKPBANA-QWRGUYRKSA-N	303.366	0.920	0	40	DCAB	
O=C(CCn1nnc2ccccc2c1=O)Nc1ccc[nH]c1=O	58280538	UVPAULGPLRMJFY-UHFFFAOYSA-N	311.301	0.509	0	40	DCAB	
CNC(=S)N[C@H]1C2CN3CCN(C2)CC1(c1ccccc1)C3	20220256	DCWYHGBZYVUVQZ-GULBITTBSA-N	316.474	0.648	0	40	DCAB	
CNS(=O)(=O)c1cccc(C(=O)N2C[C@@H](C)OC[C@H]2C)c1	45448779	AAMZKXRLAHWSEP-GHMZBOCLSA-N	312.391	0.844	0	40	DCAB	
Cc1cccc(CN2CCN(C(=O)Cn3cnnn3)CC2)c1	45603349	BYDMAWGVTYRDHW-UHFFFAOYSA-N	300.366	0.326	0	40	DCAB	
CN1C[C@H](C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)CC1=O	46147910	NDARZRZEJYSWRG-HUUCEWRRSA-N	301.390	0.855	0	40	DCAB	
CC(=O)Cn1c(=O)c2c(nc3n(C(C)C)c(C)cn23)n(C)c1=O	4940525	QOPGVMGESWZDKD-UHFFFAOYSA-N	317.349	0.628	0	40	DCAB	
Cn1ccnc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O	8230014	BHRJUVPPJUAZKU-UHFFFAOYSA-N	321.362	0.162	0	40	DCAB	
CCc1c(C(=O)N2CCN(CC(N)=O)CC2)cnn1C(C)(C)C	69489143	HNIGAMFBBINGJO-UHFFFAOYSA-N	321.425	0.444	0	40	DCAB	
NC(=O)[C@H](CNC(=O)[C@H]1COCCO1)Cc1ccc(F)cc1	71826879	WZMLTIQPOKUBPK-WCQYABFASA-N	310.325	0.001	0	40	DCAB	
Nc1c(C(=O)N2CCc3c(F)ccc(F)c3C2)nc(O)[nH]c1=O	84358669	QGNUSELDGVMLRQ-UHFFFAOYSA-N	322.271	0.534	0	40	DCAB	
CC(C)c1n[nH]c([C@@H]2CN(Cc3nnnn3C3CC3)CCO2)n1	84630923	YSFPGBQRVKAEPS-NSHDSACASA-N	318.385	0.823	0	40	DCAB	
COc1cc2nc(NN)n(C[C@@H]3CCCO3)c(=O)c2cc1OC	408712645	DSMKZNACXJMDTE-VIFPVBQESA-N	320.349	0.878	0	40	DCAB	
Cc1cc(CS(=O)(=O)N[C@H](C[C@@H]2CCOC2)C(=O)O)on1	548536368	ZSYAAMUOWJCWOV-GXSJLCMTSA-N	318.351	0.282	0	40	DCAB	
CS(=O)(=O)C1(CNC(=O)N2C[C@@H]3CC[C@]3(N)C2)CCCC1	1553490408	YWPADFAVRXANFS-FZMZJTMJSA-N	315.439	0.477	0	40	DCAB	
Cc1cc(=O)[nH]c([C@@]2(C)CCCN2C(=O)Cn2cccn2)n1	72388456	KJCCCWNGBUKZRI-OAHLLOKOSA-N	301.350	0.813	0	40	DCAB	
C[C@H](O)CNC(=O)C(=O)Nc1cccc(Br)c1	42645787	RZRFACYHWKIPEQ-ZETCQYMHSA-N	301.140	0.885	0	40	DCAB	
C[C@H]1CCc2ccccc2N1C(=O)CN1CCN(C)S1(=O)=O	333127023	AKBMMVJDGFBSBN-LBPRGKRZSA-N	323.418	0.847	0	40	DCAB	
CNC(=O)COc1ccc(S(=O)(=O)NCCOC)cc1C	96193172	YZUIHHDRIONPCW-UHFFFAOYSA-N	316.379	0.045	0	40	DCAB	
COCCN1C[C@H]2OC[C@H](CC(=O)NCc3ccco3)[C@H]2C1	96220389	MMYGGXNRNQHHFF-NWANDNLSSA-N	308.378	0.879	0	40	DCAB	
CO[C@H](Nn1c(SC)nnc([C@@H](C)C(C)C)c1=O)C(=O)O	255187738	GMRPDTMFLQNIAF-CBAPKCEASA-N	316.383	0.720	0	40	DCAB	
CN1CCN(C(=O)Cc2ccccc2F)[C@H](C(=O)N(C)C)C1	257259814	LAEDKXZKROSWRP-AWEZNQCLSA-N	307.369	0.599	0	40	DCAB	
CNC(=O)[C@]1(C)CN(C(=O)CCc2cnn(C)c2C)CCO1	257243393	IGTQCOCAHPPOHY-HNNXBMFYSA-N	308.382	0.025	0	40	DCAB	
CN(C)C(=O)[C@@]1(c2cnccn2)CCCN1Cc1c[nH]cn1	257264661	LVMSDZOVKPOIDC-HNNXBMFYSA-N	300.366	0.779	0	40	DCAB	
Cc1c[nH]c([C@H]2COCCN2C(=O)C(C)(C)n2cncn2)n1	257263531	LQJGIFHHEQSYPX-LLVKDONJSA-N	304.354	0.645	0	40	DCAB	
CC(=O)N[C@@H](C(=O)NCc1nnc2n1CCC2)C1CCCC1	43793029	UZRRXRVUXYCGAD-CQSZACIVSA-N	305.382	0.535	0	40	DCAB	
Cc1noc(CN2CCN(c3ccnc(N(C)C)n3)CC2)n1	134137321	GJKZASJRMNSXLH-UHFFFAOYSA-N	303.370	0.556	0	40	DCAB	
O=S1(=O)C=C[C@H](NS(=O)(=O)c2ccc(Cl)cc2)C1	575424843	OWOQZLWIEKFPBS-VIFPVBQESA-N	307.780	0.929	0	40	DCAB	
O[C@H]1CCN(C2COC2)C[C@]1(O)COc1cccc(F)c1F	585287856	TYVWLOJCQRONHS-ZFWWWQNUSA-N	315.316	0.540	0	40	DCAB	
Cc1nocc1C(=O)N1CC[C@@H]2[C@H]1CCC(=O)N2CCN(C)C	585108418	FUYBYBJYWXMMIE-ZIAGYGMSSA-N	320.393	0.750	0	40	DCAB	
CNC(=O)NC(=O)[C@H](c1ccccc1)N1CCN(C)C[C@H]1C	89938904	OPGKQUVANHPCDW-OCCSQVGLSA-N	304.394	0.819	0	40	DCAB	
C[C@@H]1C(=O)NCCN1C(=O)CCS(=O)(=O)c1ccccc1	11694209	AYLZOUWPJOUSMB-LLVKDONJSA-N	310.375	0.197	0	40	DCAB	
COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(CO)C=C[C@]3(C)O2)cc1	5050396	JPXYOHRMGCSPPY-OMNBBPDLSA-N	315.325	0.891	0	40	DCAB	
CC(C)NC(=O)[C@H]1CNC[C@@H]1c1ccnc(N2CCCC2)n1	19450180	CALOQDMJRZTWNK-STQMWFEESA-N	303.410	0.904	0	40	DCAB	
Cn1c(SCC(=O)N2CCOC2=O)nnc1-c1ccncc1	7729583	QIDCZMPOGPFUER-UHFFFAOYSA-N	319.346	0.948	0	40	DCAB	
COc1cc(N2CCN(c3cc(=O)n(C)cn3)CC2=O)ccn1	1776007740	CEAVWVYQYGNPPD-UHFFFAOYSA-N	315.333	0.037	0	40	DCAB	
O=C(CN1CCN(c2nccs2)CC1)NCC(F)(F)F	21334908	RKOALVIDBJXKBI-UHFFFAOYSA-N	308.329	0.944	0	40	DCAB	
COCC(=O)N1CC[C@@]2(C1)CN(c1cccc(F)c1)C(=O)CO2	2037839700	ATHWPUWWNKLPHW-MRXNPFEDSA-N	322.336	0.806	0	40	DCAB	
CS(=O)(=O)N1C[C@H]2CCN(C(=O)c3cccs3)[C@H]2C1	1565542134	TXRJJJIYUAPISQ-ZJUUUORDSA-N	300.405	0.854	0	40	DCAB	
O=C(NC[C@H]1COC2(CCCC2)O1)C(=O)NC[C@H]1CCCO1	5353031	XIXWZMZLNMZBQZ-NEPJUHHUSA-N	312.366	0.084	0	40	DCAB	
COCCNC(=O)c1ncn2c1CC[C@H](C(=O)NC1CCC1)C2	2055714928	ZTIILKMPQZOBGP-NSHDSACASA-N	320.393	0.490	0	40	DCAB	
O=C([C@H]1CN(c2ccn3nccc3n2)CCO1)N1CCCC1	2086861188	RIVDQYJTNXCKSK-GFCCVEGCSA-N	301.350	0.557	0	40	DCAB	
CC(C)Cc1noc(CS(=O)(=O)CC(=O)NCC2CC2)n1	40106326	VPJNLYXFPNOFAU-UHFFFAOYSA-N	315.395	0.709	0	40	DCAB	
Cn1c(=O)ccn(CC(=O)NCCc2cccc(Cl)c2)c1=O	40513964	UCGSABAXRVAXRY-UHFFFAOYSA-N	321.764	0.559	0	40	DCAB	
CCOC(=O)[C@H]1CCCN(Cc2oc(CO)cc(=O)c2O)C1	21486714	VOCYSLHXAAGZNE-JTQLQIEISA-N	311.334	0.613	0	40	DCAB	
CC(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CCCc2[nH]c(=O)ccc21	46331514	QYWCNHIEYNHVBU-ZIAGYGMSSA-N	303.362	0.879	0	40	DCAB	
COCCO[C@H](C)C(=O)N1C[C@H](C)[C@H](N2CCOCC2)C1	76053620	SNGMNZRTTCQJLC-BFHYXJOUSA-N	300.399	0.217	0	40	DCAB	
NS(=O)(=O)CCCNC(=O)[C@@H]1C[C@@H]1c1c(F)cccc1F	76016657	CCRRKDXFGPPJFB-DTWKUNHWSA-N	318.345	0.863	0	40	DCAB	
NC(=O)Cn1cc(/C=C2/NC(=S)NC2=O)c2ccccc21	6548897	MVPRRVIXSCTPEQ-BJMVGYQFSA-N	300.343	0.472	0	40	DCAB	
CCNC(=O)c1cc(S(=O)(=O)NCC(=O)O)c(C)s1	6680090	LEUUCPVUGRURHU-UHFFFAOYSA-N	306.365	0.169	0	40	DCAB	
Cc1noc([C@@H]2CCCN(C(=O)CN3CSCC3=O)C2)n1	54122026	BNSSRCWQHZNING-SNVBAGLBSA-N	310.379	0.617	0	40	DCAB	
OC[C@H]1O[C@H](Oc2ccc3ccccc3c2)[C@@H](O)[C@H](O)[C@@H]1O	104841756	MWHKPYATGMFFPI-SUJAAXHWSA-N	306.314	0.019	0	40	DCAB	
C[C@H](NC(=O)N1CCN(S(C)(=O)=O)CC1)c1ccccn1	43181488	GDIGYRSHTLMVSS-NSHDSACASA-N	312.395	0.429	0	40	DCAB	
O=C(CN1CCSC1=O)N1CCN(c2cnccn2)CC1	44895566	LALISNUISPDILQ-UHFFFAOYSA-N	307.379	0.294	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)N(C)[C@@H](C)COC)cc1	44973257	ASEGASANWRZZAI-JTQLQIEISA-N	300.380	0.702	0	40	DCAB	
C[C@@H](CNC(=O)c1ccnc(-n2cncn2)c1)Cn1cccn1	58341661	OMGYMGQLVVMWNU-LBPRGKRZSA-N	311.349	0.925	0	40	DCAB	
Cc1ccccc1OCCNS(=O)(=O)N1CCOCC1	48673706	LXKWBSYGXCBTCB-UHFFFAOYSA-N	300.380	0.540	0	40	DCAB	
CNC(=O)CCCc1nnc2n(C)c(=O)c3sccc3n12	4315891	NNKJNLWKFDOMDE-UHFFFAOYSA-N	305.363	0.711	0	40	DCAB	
Cn1ncc2c(=O)[nH]c(CN3CCN(CC(F)F)CC3)nc21	65412396	ZXIDGAMQLTXYPH-UHFFFAOYSA-N	312.324	0.039	0	40	DCAB	
C[C@@H](CNC(=O)CN1CCc2sccc2C1)N1CCOCC1	65611569	IXWIWMWXIXZSFO-ZDUSSCGKSA-N	323.462	0.943	0	40	DCAB	
CC(=O)c1ccc(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	6670144	IZZYPRKFRXGQRS-NEPJUHHUSA-N	310.400	0.749	0	40	DCAB	
CNC[C@@H]1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)C1	71144703	CJRSVRKIAVSHKK-NSHDSACASA-N	314.407	0.934	0	40	DCAB	
C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(CCC(N)=O)C1=O	7206491	BQWBBLDNCIBXAV-AWEZNQCLSA-N	305.290	0.058	0	40	DCAB	
Cn1ccnc1CN1CCN(Cc2nnnn2C2CC2)CC1	69444237	OVPNQWBJJQCULB-UHFFFAOYSA-N	302.386	0.059	0	40	DCAB	
Cc1cccc(C(=O)N[C@@H]2CS(=O)(=O)C[C@H]2N2CCCC2)n1	69482362	YFLKOUZCNLLQBL-ZIAGYGMSSA-N	323.418	0.381	0	40	DCAB	
COc1ccnc(NCCCn2nc3n(c2=O)CCCC3)n1	71819379	NDWSJMWPHZRGCV-UHFFFAOYSA-N	304.354	0.682	0	40	DCAB	
COc1ccc(OC)c([C@H](O)CN2CCN(C[C@H](C)O)CC2)c1	71877154	ZYSORTXSVMNVFV-XJKSGUPXSA-N	324.421	0.736	0	40	DCAB	
CC(C)(C)[C@@H](O)CN1CCN(C(=O)c2nccnc2N)CC1	71871862	ZCIOTLVGZKSZFE-NSHDSACASA-N	307.398	0.224	0	40	DCAB	
CCc1cc(NS(=O)(=O)c2cc(C(=O)OC)n(C)c2)n[nH]1	83820332	PKQBDEDHNZCCNP-UHFFFAOYSA-N	312.351	0.898	0	40	DCAB	
CNC(=O)c1cccc(NC(=O)c2nccnc2C(=O)O)c1	72401832	FNKPRUSYZQCLFX-UHFFFAOYSA-N	300.274	0.787	0	40	DCAB	
COc1ccc2nnc(CCCC(=O)N3CCOCC3)n2n1	72405282	UMSHDBIIFFWLRX-UHFFFAOYSA-N	305.338	0.314	0	40	DCAB	
CC(C)[C@H](C(=O)N1CCN(C(=O)c2cnccn2)CC1)N(C)C	84622387	DXFLNQDBKBBZCI-CQSZACIVSA-N	319.409	0.347	0	40	DCAB	
CC[C@@H]1CN(C(=O)CCn2ccnn2)C[C@H]1N1CCOCC1	84735845	CATPGLWVRHPARB-ZIAGYGMSSA-N	307.398	0.237	0	40	DCAB	
CC[C@@H]1CN(C(=O)[C@@H](C)OCCOC)C[C@H]1N1CCOCC1	84735621	SOZVLGXDJCQNGJ-RBSFLKMASA-N	314.426	0.607	0	40	DCAB	
CCCN(CC(=O)OC)c1ncnc2c1cnn2CC(=O)OC	95997002	XPXMCSGZARADSR-UHFFFAOYSA-N	321.337	0.389	0	40	DCAB	
CCCN(CC(=O)OC)C(=O)CCn1nc2ccccn2c1=O	89958851	OWQVTFZOUANJKG-UHFFFAOYSA-N	320.349	0.298	0	40	DCAB	
CN1C[C@H]2Cc3nnc(C(=O)NCc4ccccc4)n3C[C@H]2C1	306132885	LVHGSUGMPDSOCQ-ZIAGYGMSSA-N	311.389	0.942	0	40	DCAB	
NC(=O)[C@@H]1CCCN(CCn2cnc3sccc3c2=O)C1	32565384	KCURPLBLRILBNE-SNVBAGLBSA-N	306.391	0.655	0	40	DCAB	
COC(=O)[C@@H]1C[C@H](O)CN1CCC(=O)Nc1ccccc1F	180273756	BUGOMMDERMBRIX-GWCFXTLKSA-N	310.325	0.763	0	40	DCAB	
O=C(O)CCn1cc(I)c(C(=O)O)n1	72339418	HATBGQJLZBTRIF-UHFFFAOYSA-N	310.047	0.661	0	40	DCAB	
CN(C)CC(=O)N1C[C@@H]2COC[C@]2(COc2ncccc2F)C1	96209015	GGBLKKRHCGTMSL-WBMJQRKESA-N	323.368	0.636	0	40	DCAB	
Cn1cc([C@H]2CC(=O)NC23CCN([C@@H]2CCOC2)CC3)cn1	96199828	FPLNFVWQQSMKNE-ZIAGYGMSSA-N	304.394	0.647	0	40	DCAB	
COCC(=O)N1CCC[C@@]2(C[C@H](Nc3ncc(F)cn3)CO2)C1	96048535	DVPUWXHCRZNDQC-SWLSCSKDSA-N	324.356	0.824	0	40	DCAB	
COCCN1CC[C@H]2CN(c3cc(OC)ncn3)C[C@@H]2C1=O	96249035	IBBNMYIYQZTFGM-RYUDHWBXSA-N	306.366	0.416	0	40	DCAB	
O=S1(=O)CC[C@H](S(=O)(=O)NC[C@@H]2C[C@H]3CC[C@H]2C3)C1	247335166	QHNPELMWPSIRPC-BJDJZHNGSA-N	307.437	0.529	0	40	DCAB	
CN(C)C(=O)c1cccc(C2CCN([C@H]3COC[C@H]3O)CC2)n1	257250502	JMTYXITYQJLFHZ-JKSUJKDBSA-N	319.405	0.723	0	40	DCAB	
O=C(O)COc1ccccc1CN1CC[C@H]2OCC(=O)N[C@H]2C1	257289363	PYHDXSPOPXLPOV-GXTWGEPZSA-N	320.345	0.239	0	40	DCAB	
O=C(O)CCC(=O)N1C[C@@H](O)[C@@H](Cc2ccc3nccn3c2)C1	257254324	KCOOXPZJSADFKZ-QWHCGFSZSA-N	317.345	0.561	0	40	DCAB	
CCOC[C@@H]1CCS(=O)(=O)C12CN(C(=O)c1ccncc1)C2	253384509	PBWVMCVVNSJGAK-ZDUSSCGKSA-N	324.402	0.747	0	40	DCAB	
CC(C)NS(=O)(=O)NCCNC(=O)C1CCCCCC1	390835110	CWFWFTOWJPXHAC-UHFFFAOYSA-N	305.444	0.905	0	40	DCAB	
CN1C(=O)c2cccn2[C@H]2CN(C(=O)Cc3ccn(C)n3)C[C@H]21	585109857	BEQVEJQEKRMXSM-KGLIPLIRSA-N	313.361	0.302	0	40	DCAB	
Cc1ccccc1OC[C@]1(O)COCCN(CCC(N)=O)C1	585275205	ACTDDBXFSBYZEV-MRXNPFEDSA-N	308.378	0.313	0	40	DCAB	
CCCS(=O)(=O)N1CCCN(S(=O)(=O)CCC)CC1	60029848	UUSHKYXUNLAENH-UHFFFAOYSA-N	312.457	0.474	0	40	DCAB	
Cc1nc(N)cc([C@H]2CN(C(=O)c3ccn(C)n3)CCO2)n1	72387810	IMVVJABZIQUNRD-GFCCVEGCSA-N	302.338	0.314	0	40	DCAB	
COc1cccc([C@H]2C(C(N)=O)=C(C)N=C3N=CNN32)c1OC	71337	DVNWFGBFFLSWEI-LBPRGKRZSA-N	315.333	0.722	0	40	DCAB	
Cn1cnc2ncnc(N3CCN(c4ncc(F)cn4)CC3)c21	1888888340	UZMBLLIINUYADP-UHFFFAOYSA-N	314.328	0.619	0	40	DCAB	
O=C(COc1ccccc1)N1CC[C@](O)(CN2CCOCC2)C1	1848352449	DTVPUCDMTBFBMJ-KRWDZBQOSA-N	320.389	0.361	0	40	DCAB	
COC(=O)CNS(=O)(=O)Cc1ccc(C(=O)OC)cc1	35250175	QFQGNXJXKHMSIM-UHFFFAOYSA-N	301.320	0.066	0	40	DCAB	
COc1cnc(O[C@@H]2CCN(c3ncc(OC)cn3)C2)nc1	2087131073	XEFPQBSPRBXNKS-SNVBAGLBSA-N	303.322	0.942	0	40	DCAB	
O=c1ccc(C2CC2)nn1CC1CCN([C@@H]2COC[C@H]2O)CC1	585505343	PAVQVQSGRLDRRH-HZPDHXFCSA-N	319.405	0.592	0	40	DCAB	
COCCN1CCN(c2cncc(-c3cnn(C)c3)n2)CC1	2298183876	LNFVQKCDQMNRGM-UHFFFAOYSA-N	302.382	0.646	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(N)=O)cc1OC	1440924	NPQHRLOMEMYJOO-SNVBAGLBSA-N	314.363	0.342	0	40	DCAB	
CC(=O)N(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)C	1567061	LGDGXAAWKHDBGZ-UHFFFAOYSA-N	313.379	0.529	0	40	DCAB	
CC(C)c1n[nH]c([C@H]2CN(C(=O)CCn3ccnn3)CCO2)n1	78889559	GWOYZQJXGJOGSY-LLVKDONJSA-N	319.369	0.510	0	40	DCAB	
Cn1ncc2c(N3CCC[C@H](CNS(C)(=O)=O)C3)ncnc21	32923718	WCECAMDQJUVDOQ-SNVBAGLBSA-N	324.410	0.129	0	40	DCAB	
CCOCCN1CCN(CC(=O)NCc2ccccn2)CC1	69656092	FJOCXXYGBOWECQ-UHFFFAOYSA-N	306.410	0.352	0	40	DCAB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	100259212	NMZMQXTUEKXQKN-PWLUQISCSA-N	324.336	0.516	0	40	DCAB	
CCOCCCNC(=O)C(=O)NC1CC(C)(C)NC(C)(C)C1	170335596	DMJOBKFELZMSKT-UHFFFAOYSA-N	313.442	0.955	0	40	DCAB	
O=C(NCCN1CCOCC1)c1ccc(-n2cncn2)cc1	25707393	HQCUSBGIVSCFGK-UHFFFAOYSA-N	301.350	0.329	0	40	DCAB	
Cc1nc(C)n(C[C@H]2CCCN(CCN3C(=O)CNC3=O)C2)n1	69706810	KAAKBWSOZZLNGO-ZDUSSCGKSA-N	320.397	0.159	0	40	DCAB	
CCOC(=O)CSC1=NN2CCS(=O)(=O)N=C2S1	3268319	CSEWTYMAYWDOCS-UHFFFAOYSA-N	309.394	0.302	0	40	DCAB	
C[C@H](Cn1cccn1)NC(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1	44934108	NIXRNUJLQQUWJU-ZJUUUORDSA-N	318.299	0.799	0	40	DCAB	
O[C@H](CN1CCO[C@H](Cn2cncn2)C1)c1ccccc1F	69840726	IHULNDNOFACIOP-SWLSCSKDSA-N	306.341	0.852	0	40	DCAB	
CC[C@H]1CN(C(=O)[C@H]2CCCCN2S(C)(=O)=O)CCO1	65612595	ZHVXANXDHORJFT-NWDGAFQWSA-N	304.412	0.438	0	40	DCAB	
CC[C@H](O)CN1CCN(C(=O)Cc2cn3ccccc3n2)CC1	71881027	MIPKSWQMQXGNJK-HNNXBMFYSA-N	316.405	0.792	0	40	DCAB	
CNC(=O)c1ccc(N2CCC[C@H](c3nc(C)no3)C2)nn1	71922425	SOIBPSVTTMPGJQ-JTQLQIEISA-N	302.338	0.912	0	40	DCAB	
Cc1nn(C)c(C)c1S(=O)(=O)NCc1ccc(C(=O)O)o1	94554746	PCZVYPRFINSCFO-UHFFFAOYSA-N	313.335	0.807	0	40	DCAB	
CC(C)Cn1cnc(S(=O)(=O)NC[C@@H]2CCC[C@H]2O)c1	95975519	CZNYOEYZLMFFEF-NWDGAFQWSA-N	301.412	0.978	0	40	DCAB	
CN(C)c1ccnc(NC(=O)NCC(C)(C)N2CCOCC2)n1	95996407	GUMATLZYEWZVMZ-UHFFFAOYSA-N	322.413	0.775	0	40	DCAB	
NC(=O)CN1C(=O)CO[C@H]2CN(Cc3ccc(Cl)cc3)C[C@H]21	67897673	MUTONYWCWDTKRZ-OLZOCXBDSA-N	323.780	0.237	0	40	DCAB	biogenic,in-vitro
CCNC(=O)COc1ccc(S(=O)(=O)NCCOC)cc1	408596593	WXTSLCZQFNOJKM-UHFFFAOYSA-N	316.379	0.126	0	40	DCAB	
Cn1nc(C(F)(F)F)cc1C(=O)N[C@H]1CCS(=O)(=O)C1	32611035	YKOHKCHBJDXNQU-LURJTMIESA-N	311.285	0.356	0	40	DCAB	
O=C(NCc1nc(-c2ccc[nH]c2=O)no1)c1ccc(=O)[nH]c1	225803229	KZSOUTRRYKEKLD-UHFFFAOYSA-N	313.273	0.043	0	40	DCAB	
O=C(NCCS(=O)(=O)CCc1ccccc1)[C@H]1CCOC1	225721087	KSNHHLPMEPGDIJ-AWEZNQCLSA-N	311.403	0.797	0	40	DCAB	
O=S(=O)(C1CC1)N1CCO[C@@H]2[C@@H]1CC[C@@H]2Cn1cccn1	96250265	BFLFRWYYZHNRPY-XBFCOCLRSA-N	311.407	0.855	0	40	DCAB	
O=C(O)CN1CCC[C@]2(C[C@@H](Nc3ncc(F)cn3)CO2)C1	96223724	OWZLOSMBRUCEMQ-RISCZKNCSA-N	310.329	0.736	0	40	DCAB	
COCCN1CCN(Cc2cnc3cc(C)ccn23)CC1=O	97235577	QGJQCEDLFOCWCV-UHFFFAOYSA-N	302.378	0.933	0	40	DCAB	
Cc1c[nH]c([C@@H]2CN(S(=O)(=O)c3cn(C)cn3)CCO2)n1	257212644	CEIKQHZSFWDSRU-JTQLQIEISA-N	311.367	0.214	0	40	DCAB	
CNc1cc(C)nc([C@@H]2COCCN2C(=O)c2c[nH]cn2)n1	257341430	ZKGUYSJDCYRVCF-NSHDSACASA-N	302.338	0.764	0	40	DCAB	
O=C(Cn1cccnc1=O)N1CCO[C@H](c2ccncc2)C1	257206589	BECVYJJEGBCNBO-ZDUSSCGKSA-N	300.318	0.238	0	40	DCAB	
Cc1nc(C(=O)NC[C@]2(O)CCN(c3ncccn3)C2)co1	257286694	PMPOHJMVBOJHRX-CQSZACIVSA-N	303.322	0.144	0	40	DCAB	
CN1C(=O)CO[C@H]2CN(Cc3ccc(OCC(=O)O)cc3)C[C@@H]21	257234035	GRVHAYDFIQVOGS-KBPBESRZSA-N	320.345	0.191	0	40	DCAB	
Cc1c(C(=O)NCCN)nnn1-c1ccc2c(c1)OCCO2	262516682	SNOHZYYSLFECMM-UHFFFAOYSA-N	303.322	0.035	0	40	DCAB	
CC(C)(C)OC(=O)n1cc(B(O)OC(C)(C)C(C)(C)O)cn1	169916669	HVXZJAGGNJCACS-UHFFFAOYSA-N	312.175	0.920	0	40	DCAB	
NC(=O)CN1CCC(Oc2ncc(Br)cn2)CC1	1888834581	PIKJAVZNEQQMGQ-UHFFFAOYSA-N	315.171	0.568	0	40	DCAB	
CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]2[C@@H]1N2C(N)=O	5181589	ODTKOMKBBFSQHL-NHRKYNNDSA-N	306.318	0.603	0	40	DCAB	
O=C1CCC(=O)N1CCN1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1	102694709	VFUIFMLWKCLJDR-KKUMJFAQSA-N	305.422	0.942	0	40	DCAB	
CN1C(=O)[C@@H]2CN(Cc3nnc(C(F)(F)F)o3)C[C@@H]2C1=O	1888835024	HVIJQZIXODPYMO-OLQVQODUSA-N	304.228	0.135	0	40	DCAB	
CN([C@@H]1CCN(c2ncncc2F)C1)S(=O)(=O)C1CC1	1888844226	FDLWRUUDGYXOQS-SECBINFHSA-N	300.359	0.618	0	40	DCAB	
COCC(=O)N1CC[C@@]2(C1)CN(c1ccsc1)C(=O)CN2C	2055812508	FMCOITSVXYTSOD-OAHLLOKOSA-N	323.418	0.644	0	40	DCAB	
O=C(NCCO)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C[C@]23C=C[C@H]1O3	15905520	YJHMFMCJDXYIOD-UMPJEAMMSA-N	314.341	0.082	0	40	DCAB	
CCOC(=O)C1=NN[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]12	100510437	ZSWXBPWBKTXLBE-WDEREUQCSA-N	317.301	0.076	0	40	DCAB	
O[C@H]1CN(Cc2ccc3nsnc3c2)C[C@@H]1N1CCOCC1	20449633	QDFLJWLEPDBUBC-GJZGRUSLSA-N	320.418	0.569	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CCCN(C(=O)CC[C@H]2CCCO2)C1	40542827	OUQYKMLKGFUOBF-QWHCGFSZSA-N	318.439	0.733	0	40	DCAB	
CCc1nnc(NC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)s1	102287697	QKRGVNWCLXBALZ-IUCAKERBSA-N	320.374	0.990	0	40	DCAB	
COc1ccccc1NC(=O)[C@H](C)Sc1n[nH]c(=O)[nH]c1=O	11990949	GBURDGKZCHFZTF-ZETCQYMHSA-N	322.346	0.586	0	40	DCAB	
CCNC(=O)[C@H](C)NS(=O)(=O)c1cc(C)ccc1OC	7689810	ROFYLBGKLNLZAQ-JTQLQIEISA-N	300.380	0.807	0	40	DCAB	
CN(Cc1ccncc1)C(=O)[C@@H]1CCCCN1S(C)(=O)=O	47632265	AQHHNHACWSKYNL-ZDUSSCGKSA-N	311.407	0.854	0	40	DCAB	
COC(=O)C[C@H]1C(=O)NCCN1C(=O)c1cc(C)sc1C	25023421	DKNJMFWLYVSTRC-NSHDSACASA-N	310.375	0.869	0	40	DCAB	
COc1cccc(NC(=O)C[C@@H]2SC[C@H](C(=O)O)NC2=O)c1	20635091	FOBKVJSGTMZTLI-MNOVXSKESA-N	324.358	0.709	0	40	DCAB	
COc1nc(C(=O)NCCNS(C)(=O)=O)cc2ccccc12	58245830	GRQJKNSFGJESDE-UHFFFAOYSA-N	323.374	0.522	0	40	DCAB	
C[C@@H](C(=O)N1CCOCC1)S(=O)(=O)c1ccc(F)c(F)c1	44948379	CVHZQZYGXUXTTL-VIFPVBQESA-N	319.329	0.986	0	40	DCAB	
O=C(NCCNC(=O)c1cc[n+]([O-])cc1)c1ccc(O)cc1	58367848	DFKKXVORFMKJTP-UHFFFAOYSA-N	301.302	0.185	0	40	DCAB	
CN(C)CCNC(=O)CCCN1C(=O)c2ccccc2C1=O	2368927	VJYAGIFYTJCEBG-UHFFFAOYSA-N	303.362	0.741	0	40	DCAB	
C[C@]1(NC(=O)CCNC(=O)c2ccccc2)CCS(=O)(=O)C1	12904929	NWTHUMLKURGWTE-HNNXBMFYSA-N	324.402	0.500	0	40	DCAB	
Cc1cc(C(=O)COC(=O)Cn2cnnn2)c(C)n1C1CC1	6084570	IAEPFEPNYROETI-UHFFFAOYSA-N	303.322	0.852	0	40	DCAB	
CN1CCO[C@H](CNCc2cn(C)nc2-c2ccncc2)C1	65611260	VSJWDHOCEBRHFJ-OAHLLOKOSA-N	301.394	0.902	0	40	DCAB	
CCOc1ccc(S(=O)(=O)NCCO)cc1NC(C)=O	4813756	WBRYTGISBBXGFY-UHFFFAOYSA-N	302.352	0.314	0	40	DCAB	
CC(C)NC(=O)C1CCN([C@@H](C)C(=O)N2CCOCC2)CC1	69348837	TVWWOBRNOJSEKY-ZDUSSCGKSA-N	311.426	0.470	0	40	DCAB	
Cc1cnn(C[C@@H]2CN(CC(=O)Nc3cc(C)on3)CCO2)c1	69445293	DEHVBBFQFBCDLW-ZDUSSCGKSA-N	319.365	0.827	0	40	DCAB	
COc1cccc(C(=O)NN2C(=O)[C@@H]3[C@H]4C=C[C@H](O4)[C@@H]3C2=O)c1	18054881	IGKRMRJBZRFISX-MPZDIEGVSA-N	314.297	0.278	0	40	DCAB	
CC(=O)N1CCN([C@@H]2CN([C@@H]3C[C@@H](C)OC3=O)C[C@@H]2C)CC1	84685868	UFRNUGDXTIYKQJ-CTHBEMJXSA-N	309.410	0.175	0	40	DCAB	
CC[C@H](CCNC(=O)[C@]1(O)CCSC1)N1CCCC1=O	95451722	VLRJDPYFYABDJO-RISCZKNCSA-N	300.424	0.762	0	40	DCAB	
CCOc1ccc(S(=O)(=O)NCCC(=O)O)cc1C(=O)O	95946385	ZGELHHRZCBUEPE-UHFFFAOYSA-N	317.319	0.537	0	40	DCAB	
CN(C)C(=O)N1CCN(C(=O)c2ccn3ccnc3c2)CC1	89312032	CCZFSPBSMAMLLC-UHFFFAOYSA-N	301.350	0.774	0	40	DCAB	
O=C(NC[C@]1(N2CCOCC2)CCSC1)c1cnccn1	31941444	RWACFCRPWNHXTH-CQSZACIVSA-N	308.407	0.414	0	40	DCAB	
O=C(COc1ccccc1F)NC[C@H](O)Cn1ccccc1=O	211127369	ZYYCAIZSTRCJOV-LBPRGKRZSA-N	320.320	0.544	0	40	DCAB	
C[C@@H]1C[C@@H]1CNC(=O)C1CCN(c2ccc3nnnn3n2)CC1	32390182	WRXWFVUPIRNOOL-ZYHUDNBSSA-N	315.381	0.508	0	40	DCAB	
CN(C)[C@@H]1C[C@H](Cn2cc(-c3cccnc3)nn2)[C@@H](O)[C@H]1O	225500912	JHGRLZVNQHDPSK-NGFQHRJXSA-N	303.366	0.012	0	40	DCAB	biogenic,in-vitro
C[C@@H]1CCc2ccccc2N1C(=O)CN1CCN(C)S1(=O)=O	333127022	AKBMMVJDGFBSBN-GFCCVEGCSA-N	323.418	0.847	0	40	DCAB	
CCC1CN(S(=O)(=O)c2ccc3c(c2)C(=O)N(C)C3=O)C1	333152013	KRCBXWLBCHLAQN-UHFFFAOYSA-N	308.359	0.943	0	40	DCAB	
CN(C)C(=O)[C@@H]1CN(C(=O)c2cccc(N(C)C)c2)CCN1C	257295514	QYPHFMPHVSWUSB-HNNXBMFYSA-N	318.421	0.597	0	40	DCAB	
O=S1(=O)C[C@@H](O)[C@H](NCCNCc2cccc(Cl)c2)C1	575421404	QKOUQXKPYZDAAX-CHWSQXEVSA-N	318.826	0.177	0	40	DCAB	
C[C@@H]1Cc2cc(CC(=O)NC[C@@H]3COC[C@@H](O)[C@H]3O)ccc2O1	585285749	RSAGWPCQJXQKKI-PRBJMDPQSA-N	321.373	0.037	0	40	DCAB	
C[C@@H](Oc1ccccc1)C(=O)NCC1(C(N)=O)CCOCC1	47931028	XOLKUXLRUJOQOO-GFCCVEGCSA-N	306.362	0.852	0	40	DCAB	
O=C1NC(=O)[C@@]2(CCN(c3ncnc4ccc(F)cc34)C2)N1	678398996	CHXDIFYXBAXVCJ-AWEZNQCLSA-N	301.281	0.557	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCCCC(=O)O)cc1C(=O)O	13059746	ATHMAQJZDHGBQW-UHFFFAOYSA-N	301.320	0.836	0	40	DCAB	
CCS(=O)(=O)N(CC(=O)NC)c1ccc2c(c1)OCCO2	14399341	JKTLDJAFMICPEG-UHFFFAOYSA-N	314.363	0.360	0	40	DCAB	
Cn1cccc(C(=O)NCC2CCN([C@H]3CCOC3)CC2)c1=O	575415706	UUDUGTNOMQEKEL-AWEZNQCLSA-N	319.405	0.616	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)N[C@@H](C)Cn2cccn2)o1	31402659	CZHWSQGEERQHDN-VIFPVBQESA-N	312.351	0.203	0	40	DCAB	
O=C(NC1CCC1)C1=NO[C@@H]2CN(C(=O)C3CC(F)C3)C[C@H]12	1565546456	BQAQFFPIZPZWOI-CHCPCTANSA-N	309.341	0.616	0	40	DCAB	
CN(C(=O)c1ccccn1)C1CN(c2ccc3nncn3n2)C1	1565519115	COCWMWXVRVYEJV-UHFFFAOYSA-N	309.333	0.480	0	40	DCAB	
CS(=O)(=O)N1C[C@@H]2[C@H](CCN2C(=O)c2cccs2)C1	1565542131	TXRJJJIYUAPISQ-NXEZZACHSA-N	300.405	0.854	0	40	DCAB	
CN1CCCCC12CCN(C(=O)CCS(C)(=O)=O)CC2	1565542630	SEEIPVGRWIBJNL-UHFFFAOYSA-N	302.440	0.898	0	40	DCAB	
O=S(=O)(NCCn1cc(-c2ccncc2)cn1)N1CCCC1	575613297	ZQMWXPBSEXOGMM-UHFFFAOYSA-N	321.406	0.875	0	40	DCAB	
CC(C)[C@H](C(=O)N[C@H](C)C(=O)O)n1nnc2ccccc2c1=O	8235998	VVOFXJZMSNYBFE-BXKDBHETSA-N	318.333	0.578	0	40	DCAB	
COC(=O)c1c(C)[nH]c(C(=O)CN(C)CC(=O)N(C)C)c1C	40463168	FACFDYZEMFCIQH-UHFFFAOYSA-N	309.366	0.621	0	40	DCAB	
CCC[C@@]1(C(=O)OC)N[C@@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@H]21	4883967	VKWUBLVZBOKIQT-CENBSLRLSA-N	320.345	0.867	0	40	DCAB	
NC(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2sccc21	6679444	DECAADMLULLOBA-UHFFFAOYSA-N	301.327	0.699	0	40	DCAB	
CCS(=O)(=O)NC[C@@H](c1ccc2c(c1)OCO2)N(C)C	12196492	WOXNTZSVKQPBEE-NSHDSACASA-N	300.380	0.957	0	40	DCAB	
COc1ccc(C(=O)N2CCc3nncn3CC2)c(OC)n1	12184172	DVWAFLUXHGVELZ-UHFFFAOYSA-N	303.322	0.389	0	40	DCAB	
CCOCCCNC(=O)[C@@H](C)NS(=O)(=O)c1ccccc1	107952726	FXQJLFIEGULJNK-GFCCVEGCSA-N	314.407	0.896	0	40	DCAB	
Cc1cc(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)[nH]n1	47232143	IVHJZZJVCWZRAQ-UHFFFAOYSA-N	313.317	0.750	0	40	DCAB	
O=C1[C@H]2CCCN2C(=O)N1C[C@@H](O)COc1ccc(F)cc1	24719709	JHQVMKVLWMOOQV-DGCLKSJQSA-N	308.309	0.992	0	40	DCAB	
C[C@@H](OC[C@@H]1CCCO1)C(=O)N1CCN(CC(C)(C)O)CC1	69922877	CYKKRSPCLIYHGC-KGLIPLIRSA-N	314.426	0.486	0	40	DCAB	
Cc1cc(C)n2nc(C(=O)N[C@@H]3CCc4nccn4C3)nc2n1	65463166	DDOBGYVCVRVSMU-LLVKDONJSA-N	311.349	0.682	0	40	DCAB	
COc1ncccc1CN1C[C@H]2O[C@@H](C1)C[C@@]21CCCNC1=O	306129633	IIQQOZHNEDQKGO-CPUCHLNUSA-N	317.389	0.960	0	40	DCAB	
CN(C)c1cnn(CC(=O)Nc2c3c(nn2C)CCC3)c(=O)c1	19773897	BAACNONWSLMOKA-UHFFFAOYSA-N	316.365	0.170	0	40	DCAB	
C[C@@H]1CN(Cc2nnnn2C2CC2)CCN1Cc1nccn1C	69444232	ONSGNELVTQOVES-GFCCVEGCSA-N	316.413	0.448	0	40	DCAB	
COC(=O)C(C)(C)NC(=O)c1cccc(CS(C)(=O)=O)c1	84139933	HSYFGQZWYXUFFG-UHFFFAOYSA-N	313.375	0.913	0	40	DCAB	
CN(C)c1nc(N)nc(CN2CCC[C@H]2[C@H](O)C(F)(F)F)n1	97013146	JULNLXXPQISSIH-CBAPKCEASA-N	320.319	0.407	0	40	DCAB	
CCCS(=O)(=O)CCN1Cc2ccccc2C[C@H]1C(N)=O	95429866	DKDAZEQUQCOJEV-AWEZNQCLSA-N	310.419	0.723	0	40	DCAB	
COc1ccc(O[C@H](C)C(=O)N2CCN3C(=O)NC[C@H]3C2)cc1	75106079	YINZTGNGXRKTJG-NEPJUHHUSA-N	319.361	0.699	0	40	DCAB	
CC(=O)N1CCN([C@H]2CN(CCc3cnn(C)c3)C[C@H]2C)CC1	89937280	UHYQICMSXAGYFT-PBHICJAKSA-N	319.453	0.447	0	40	DCAB	
Cc1nc([C@H]2CCCN2Cc2cc(=O)n(C)c(=O)n2C)no1	75573175	BKTXHMKWPZDZOU-LLVKDONJSA-N	305.338	0.113	0	40	DCAB	
O=C(CNC(=O)c1ccc2c(c1)OCO2)NCC1=CCCOC1	554079360	VCRIJNCLUVZUCP-UHFFFAOYSA-N	318.329	0.608	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCC(Oc3cnccn3)CC2)c1	72351127	SYYBUHDSOWDSSJ-UHFFFAOYSA-N	323.378	0.442	0	40	DCAB	
COCC(=O)N1CCC(c2ccc(C(=O)N(C)C)c(N)n2)CC1	72345684	PBCLFNKZAYDBDQ-UHFFFAOYSA-N	320.393	0.718	0	40	DCAB	
CCn1ncc(CNC(=O)N[C@H](c2nccn2C)C2CC2)n1	527938628	KIZREWXMRUPPPW-LBPRGKRZSA-N	303.370	0.982	0	40	DCAB	
CCN(CC(=O)NCCOC)S(=O)(=O)c1ccc(F)cc1	39985725	MAJLFDGCPLXINE-UHFFFAOYSA-N	318.370	0.599	0	40	DCAB	
Cc1cc(C(=O)NCCNc2cn[nH]c(=O)c2Cl)nn1C	72239489	IULZPDHPUDVILO-UHFFFAOYSA-N	310.745	0.307	0	40	DCAB	
Cc1cc(=O)[nH]c(SCc2nc3ccccc3c(=O)n2N)n1	72332320	ICLHRDOJECVFPJ-UHFFFAOYSA-N	315.358	0.794	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(N)COC	218149156	OIQCYFAQKFLRSR-MCIONIFRSA-N	313.375	0.660	0	40	DCAB	
CC[C@H]1CCCCN1Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2C	72226001	KKMZBJBRXLXLCU-JTQLQIEISA-N	305.382	0.725	0	40	DCAB	
CN1CCC[C@@](O)(CN2CCN(C(=O)c3ccco3)CC2)C1	46087398	YQAKFOXNQHSHEP-INIZCTEOSA-N	307.394	0.494	0	40	DCAB	
O=C1CN(C(=O)Cn2cnc3ccc(Cl)cc3c2=O)CCN1	10569122	JOTMPLJRDLNZBP-UHFFFAOYSA-N	320.736	0.008	0	40	DCAB	
O=C(CNC(=O)Nc1ccccc1)N[C@H]1CCS(=O)(=O)C1	40477890	GNCKJBJUZLSKMW-NSHDSACASA-N	311.363	0.111	0	40	DCAB	
COC(=O)c1nnn(CC(=O)c2cccs2)c1C(=O)OC	80316213	HVABYHIYOAGWHA-UHFFFAOYSA-N	309.303	0.796	0	40	DCAB	
Cc1nn(C(C)(C)C)c(=O)n1CC(=O)N1C[C@H](C)O[C@H](C)C1	97235244	XGPKZNRSSLBKMG-PHIMTYICSA-N	310.398	0.744	0	40	DCAB	
O=C(Cc1ccccc1)N1CC[C@@H]2CNS(=O)(=O)[C@@H]2CC1	96263654	ZKMJDURMGPNMRX-ZIAGYGMSSA-N	308.403	0.769	0	40	DCAB	
Cn1cncc1C(=O)N[C@@H]1C[C@H]2Oc3ccccc3N[C@H]2[C@@H]1O	257298377	RLKAIMWXKPIPCM-JUDXGUMMSA-N	314.345	0.525	0	40	DCAB	
COCC(=O)N1CCC[C@@H]1c1cncc(N2CCOC2=O)n1	257337868	YUTWTSLFFWVAIN-LLVKDONJSA-N	306.322	0.743	0	40	DCAB	
CCOCC(=O)N1CC2(C[C@H](OCC(=O)N(C)C)CS2)C1	575405372	YVAJDPNDUPPLDY-NSHDSACASA-N	316.423	0.214	0	40	DCAB	
COc1cc(CCC(=O)N2CC[C@]3(CCCO3)C(=O)C2)on1	585288543	DEJAUHBLJXFSIV-OAHLLOKOSA-N	308.334	0.966	0	40	DCAB	
Cc1cc(NC(=O)C2CCN(C(=O)c3cn(C)nn3)CC2)no1	49027054	LQWJOZVZGCLRDQ-UHFFFAOYSA-N	318.337	0.602	0	40	DCAB	
O=C(CN1C(=O)c2ccccc2CS1(=O)=O)N1CCCC1	58292992	DXYAAFHVFAHTHL-UHFFFAOYSA-N	308.359	0.595	0	40	DCAB	
CC[C@@]1(C)NC(=O)N(NC(=O)Cc2ccccc2OC)C1=O	12760021	JPCRAMIAUSPFNJ-OAHLLOKOSA-N	305.334	0.989	0	40	DCAB	
O=C1NC(S)=N/C1=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	16662398	IEQBXIGMVAHGJU-QHHAFSJGSA-N	310.247	0.965	0	40	DCAB	
O=C([C@@H]1CCCCO1)N1C[C@H]2CN(c3ncccn3)C[C@@H]2C1	1888835087	OGKZLXNHJDROBL-IHRRRGAJSA-N	302.378	0.940	0	40	DCAB	
Cc1cc(N(C)C)nc(CC2CCN([C@H]3COC[C@@H]3O)CC2)n1	1848356463	SBVAGOHTMNBOMG-GJZGRUSLSA-N	320.437	0.865	0	40	DCAB	
CCCNC(=O)NC(=O)CN1CCN(Cc2ccccn2)CC1	22011927	SETKOKZYTSNLLJ-UHFFFAOYSA-N	319.409	0.435	0	40	DCAB	
Cc1cccc(NC(=O)C[C@H](NCCOCCO)C(=O)O)c1	4939482	OGCKQEMJDPLMIP-ZDUSSCGKSA-N	310.350	0.375	0	40	DCAB	
CC(=O)c1cccc(NC(=O)CSc2nncc(=O)n2N)c1	12347876	LEPDQJGFHMPVBU-UHFFFAOYSA-N	319.346	0.286	0	40	DCAB	
COc1ncccc1CNC(=O)c1cnc2n(c1=O)CCS2	30305574	AWHVMKZVXGUJTR-UHFFFAOYSA-N	318.358	0.683	0	40	DCAB	
CC[C@@H](C)NC(=O)Cn1nc(-n2nc(C)cc2C)ccc1=O	40286418	QRVPBFINMDVMHE-SNVBAGLBSA-N	303.366	0.961	0	40	DCAB	
CC[C@@H]1CN(c2ncnc3c2cnn3C)CCN1C[C@@H](C)O	78766440	SXKBSXRTYFNBTA-VXGBXAGGSA-N	304.398	0.645	0	40	DCAB	
Cc1nc(CN(C)[C@@H]2CCN(Cc3ccn(C)c(=O)c3)C2)no1	78890924	IUTHTIFJCUFOGN-CQSZACIVSA-N	317.393	0.783	0	40	DCAB	
C[C@@H]1CCCC[C@H]1OCCNC(=O)Cn1ccc(=O)[nH]c1=O	47005017	NJAXQXMOVRPDRB-VXGBXAGGSA-N	309.366	0.248	0	40	DCAB	
O=C(Cc1ccccn1)N1CCN(c2ncnc3[nH]cnc23)CC1	97163632	IDJQBSWHHBJKLZ-UHFFFAOYSA-N	323.360	0.639	0	40	DCAB	
Cn1nnnc1SCc1nc(N)nc(N2CCCCC2)n1	1426113	JDKJGCRMHNVGNU-UHFFFAOYSA-N	307.387	0.260	0	40	DCAB	
CC(C)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N(C)CCc1ccccc1	20465836	HHDLRGBVXOLRQM-VSZNYVQBSA-N	322.449	0.648	0	40	DCAB	biogenic,in-vitro
CN1CC[C@H](C(=O)Nc2cnn(C[C@H]3CCCO3)c2)CC1=O	56954216	MVWALWTVPWXPEZ-WCQYABFASA-N	306.366	0.869	0	40	DCAB	
CCCN(CCO)CC1=C(C(=O)OCC)[C@@H](CC)NC(=O)N1	44889298	FKXCOEVJORUXFI-LLVKDONJSA-N	313.398	0.599	0	40	DCAB	
O=c1oc2ccccc2c(O)c1CN1CCN(CCO)CC1	22862547	NSZVOUIHPKUFGA-UHFFFAOYSA-N	304.346	0.609	0	40	DCAB	
Cc1cc(NC(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)no1	12792824	DFLHCIAIJCYUMF-NSHDSACASA-N	308.338	0.838	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CCCN(C(=O)NCc2ccoc2)C1	48308697	OEVOPWORFBSCPF-LLVKDONJSA-N	301.368	0.503	0	40	DCAB	
CCc1nnc2n1CCN(C(=O)c1ccc3c(c1)nnn3C)C2	69652991	ZXTQATPGQAXZGA-UHFFFAOYSA-N	311.349	0.778	0	40	DCAB	
CN1CCN(CC(C)(C)NS(=O)(=O)c2ccccc2)CC1	21487225	XWBMJULURSXGMW-UHFFFAOYSA-N	311.451	0.991	0	40	DCAB	
O=C(CCN1C(=O)NC2(CCCC2)C1=O)NC1=NCCS1	8231967	NQBSXAJQGUAPNJ-UHFFFAOYSA-N	310.379	0.460	0	40	DCAB	
O=C(NCCCO)C1CCN(c2ncnc3[nH]cnc23)CC1	9418410	MYMALKHZOVEYLX-UHFFFAOYSA-N	304.354	0.068	0	40	DCAB	
O=C(CN1CCOCC1)Nc1ccc(CN2CCOCC2)cc1	20940125	KONKTFFMIHYMHU-UHFFFAOYSA-N	319.405	0.790	0	40	DCAB	
Cc1cc(C)n(CCC(=O)N2CCN([C@H]3CCC[C@H]3O)CC2)n1	72269511	GLZSMOJQNJHFJO-JKSUJKDBSA-N	320.437	0.948	0	40	DCAB	
Cc1cc([C@@H](C)C(=O)N2CC[C@]3(C2)NC(=O)NC3=O)c(C)o1	72290655	XURNYGBPGDFNLU-RFAUZJTJSA-N	305.334	0.810	0	40	DCAB	
O=C(Cn1cnnn1)NC[C@H](O)c1cc(Cl)cc(Cl)c1	72290247	KAZXKBALXDRTFP-JTQLQIEISA-N	316.148	0.830	0	40	DCAB	
CCOCCN1CCN([C@H]2CCN(c3cnn(C)c3)C2=O)CC1	84801343	QJRYZLBODFERFQ-HNNXBMFYSA-N	321.425	0.180	0	40	DCAB	
C[C@@H](C(=O)N(C)[C@@H](C)CS(C)(=O)=O)N1CCSCC1	89904088	VOFUAXTYZQSRBV-QWRGUYRKSA-N	308.469	0.315	0	40	DCAB	
CN1CCN(c2ccc(N3CCC[C@H](C(=O)O)C3)nn2)CC1	32918893	ZBFFJMBFCYICDH-LBPRGKRZSA-N	305.382	0.529	0	40	DCAB	
O=C(c1cccnc1)N1CCO[C@@H](c2cc(CCO)[nH]n2)C1	72385204	RDTNFHJFQAFWPD-CQSZACIVSA-N	302.334	0.553	0	40	DCAB	
O=C([C@@H]1CCCN(c2ncnc3[nH]ccc23)C1)N1CCNCC1	570383985	RFVNHNBVRYCSQJ-GFCCVEGCSA-N	314.393	0.606	0	40	DCAB	
O=C1CC[C@@H]2[C@@H](CCN2CC2CC2)N1CCN1CCOCC1	96056568	BRJAGEDFFJZFQX-HZPDHXFCSA-N	307.438	0.794	0	40	DCAB	
CN(C)C[C@@H]1CO[C@]2(COCCN(C(=O)c3cccnc3)C2)C1	96240640	KGCWFNNVWGAQNJ-RHSMWYFYSA-N	319.405	0.891	0	40	DCAB	
Cc1cc(C(=O)N2C[C@H]3CN(c4cccnc4)C(=O)[C@H]3C2)[nH]n1	96080732	GJLPWRMLEZVYOP-AAEUAGOBSA-N	311.345	0.848	0	40	DCAB	
CC(=O)N1CCc2nc(C(=O)N3CCOCC3)sc2CC1	96187593	PQDHAYZWFXYSFO-UHFFFAOYSA-N	309.391	0.563	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CCC[C@H](c2ccnc(O)n2)C1	257207411	BHQFVKXMTJZHNJ-NSHDSACASA-N	314.411	0.948	0	40	DCAB	
Cc1c[nH]c([C@@H]2CCN(S(=O)(=O)c3cn(C)nc3C)C2)n1	257242371	ICEBZDAJZRLXSZ-LLVKDONJSA-N	309.395	0.938	0	40	DCAB	
O=C1CO[C@@H]2CCN(C(=O)c3ccc4c(c3)CCC4)C[C@@H]2N1	257208293	BLNGLCKGQZPQBS-LSDHHAIUSA-N	300.358	0.905	0	40	DCAB	
CCS(=O)(=O)N1CCn2cc(C(=O)N(C)C)nc2[C@@H]1C	585096211	BBZBPAOYRUVYCR-VIFPVBQESA-N	300.384	0.311	0	40	DCAB	
CO[C@H]1CN(Cc2cnccn2)C[C@@H]1CC(=O)N1CCCC1	585277383	VSVNBSXJBBWNSO-ZFWWWQNUSA-N	304.394	0.936	0	40	DCAB	
CN(C(=O)/C=C/c1cnc[nH]1)[C@@H]1CC[C@@H](n2ccnc2)[C@@H]1O	585291165	MGWVEWUVJRHMNT-YNSOIIGYSA-N	301.350	0.842	0	40	DCAB	
Cc1oncc1C(=O)NCC1CCN(S(C)(=O)=O)CC1	96025860	FBXQDJKLKGNTRE-UHFFFAOYSA-N	301.368	0.384	0	40	DCAB	
Cc1nn(C)c(C)c1S(=O)(=O)N1CC[C@H](n2ccnn2)C1	585321305	NWMLKXVLOISCRN-NSHDSACASA-N	310.383	0.264	0	40	DCAB	
COc1ccnc(N2C[C@@H]3CN(c4ncncc4F)C[C@@H]3C2)n1	1888842982	XDHWQVCHGNWMJV-PHIMTYICSA-N	316.340	0.987	0	40	DCAB	
O=C(NC1CC1)[C@H]1CN(c2cc(C(F)(F)F)ncn2)CCO1	1889065412	QQDPCVNBJFAOTQ-SECBINFHSA-N	316.283	0.979	0	40	DCAB	
NS(=O)(=O)N1CCC(C(=O)NC(C2CC2)C2CC2)CC1	24654362	PDTNEEKMAPTAEU-UHFFFAOYSA-N	301.412	0.207	0	40	DCAB	
COC[C@@H](C)NC(=O)CNc1cccc(S(C)(=O)=O)c1	25699292	CITALGGKGAZMOB-SNVBAGLBSA-N	300.380	0.653	0	40	DCAB	
CN1C[C@H]2CN(C(=O)Cc3cccnc3)CC[C@@H]2OCC1=O	2037984417	AKZXIEXXKXJFJR-KBPBESRZSA-N	303.362	0.330	0	40	DCAB	
CS(=O)(=O)N1C[C@@H]2[C@H](CCN2C(=O)Cc2ccccn2)C1	1565542036	FERWSZUNLPHEIX-DGCLKSJQSA-N	309.391	0.116	0	40	DCAB	
CCS(=O)(=O)N[C@H]1CCc2onc(C(=O)NC(C)C)c2C1	2055745779	ZRNIORHMEWLCHI-VIFPVBQESA-N	315.395	0.609	0	40	DCAB	
CC(C)(C)[C@@H]1CNC(=O)[C@@H]1C(=O)Nc1nc(CC(N)=O)cs1	585149764	NGVQBMVHOHDBPF-PSASIEDQSA-N	324.406	0.518	0	40	DCAB	
CNC(=O)CN(C)Cc1ccc(S(=O)(=O)N2CCCC2)o1	40540133	SVHPWVNKEMZBFN-UHFFFAOYSA-N	315.395	0.242	0	40	DCAB	
Cc1nnc(COC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)o1	102127566	CEOODAPMNVURAL-PHIMTYICSA-N	321.333	0.987	0	40	DCAB	
CS(=O)(=O)NCCNC(=O)COc1cccc2ccccc12	29677954	ZMEAJEOXRNOSFU-UHFFFAOYSA-N	322.386	0.884	0	40	DCAB	
CNC(=O)[C@H]1CCCN1CC(=O)NC(=O)NCc1ccccc1	69454350	KTMORYAQZPTEHW-CYBMUJFWSA-N	318.377	0.223	0	40	DCAB	
Cc1cnn(CCC(=O)N2CCO[C@H](c3nc(C)n[nH]3)C2)c1	76044843	VHJYDPWFFFPLPW-LBPRGKRZSA-N	304.354	0.608	0	40	DCAB	
Cn1nc2c(cc1=O)CN(C[C@@H](O)COCc1ccco1)CC2	78616211	FXZNPWLYKALJHN-CYBMUJFWSA-N	319.361	0.309	0	40	DCAB	
CC1(C)O[C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O1	4789452	HEIRVZOWRJGLTR-GGAZOKNXSA-N	324.329	0.442	0	40	DCAB	
C[C@@H](Sc1nc(N)nc(N)n1)C(=O)NCc1ccccc1	12470005	ITERNMXNPHBUKH-MRVPVSSYSA-N	304.379	0.833	0	40	DCAB	
O=C(C1CC1)N1CCC(NC[C@H]2CNc3ccnn3C2)CC1	58344968	WHWHSAPPBRWSLK-LBPRGKRZSA-N	303.410	0.915	0	40	DCAB	
COC[C@H](C)NC(=O)[C@@H](C)NS(=O)(=O)c1ccccc1	69006243	ZKSIMSPEEJKERU-WDEREUQCSA-N	300.380	0.505	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccnc(-n2ccnc2)c1	48318190	NVGDKBUSOJMFKO-LLVKDONJSA-N	306.347	0.184	0	40	DCAB	
CC(C)N1CCC(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O)[C@H]4C2=O)CC1	3882701	WPMPUQODTSAUIV-XJIUQZFPSA-N	320.389	0.726	0	40	DCAB	
O=S(=O)(NC[C@H]1CN2CCC[C@H]2CO1)c1cccs1	64345385	XKFSGPAPYXTYEO-QWRGUYRKSA-N	302.421	0.890	0	40	DCAB	
CN(CCOc1ccccc1F)C(=O)Cn1ccc(=O)[nH]c1=O	14139204	RFXVDYRVBLAZKQ-UHFFFAOYSA-N	321.308	0.213	0	40	DCAB	
COc1ccc(CCNC(=O)C2=NNC(=O)CC2)cc1OC	14122252	PCXZAFLMZKQWBF-UHFFFAOYSA-N	305.334	0.629	0	40	DCAB	
CN(CC(=O)NC1CC1)S(=O)(=O)c1cn[nH]c1C(C)(C)C	95460237	KYYBOXBEKONBNT-UHFFFAOYSA-N	314.411	0.606	0	40	DCAB	
CCN(CCc1ccccn1)C(=O)CC[C@@H]1NC(=O)NC1=O	97931247	DFQCQVIAHDZKNC-LBPRGKRZSA-N	304.350	0.461	0	40	DCAB	
C[C@H](CO)NC(=O)N[C@H]1CCCN(Cc2ccccc2)C1=O	89239303	VDBMUUBJKXDCQU-OCCSQVGLSA-N	305.378	0.858	0	40	DCAB	
C[C@H](O)CN1CCN(C[C@@H](O)c2ccc(F)c(F)c2)CC1	75132670	RIWIPHOBLFLESQ-XHDPSFHLSA-N	300.349	0.997	0	40	DCAB	
CCC[C@@H](O)C[C@H]1C[C@H](O)/C=C/[C@H](O)[C@H](O)C(C)(C)C(=O)O1	67913865	SGGHIPLOACRCAZ-FIOVWUSYSA-N	316.394	0.518	0	40	DCAB	biogenic,in-vitro
CN(C)S(=O)(=O)c1cncc(Cl)c1N1CCNCC1	72210718	PDBMIRGSEBBRIM-UHFFFAOYSA-N	304.803	0.395	0	40	DCAB	
CN1C(=O)CO[C@H](C(=O)NCCO)[C@H]1c1ccc(Cl)cc1	72241298	SVTPADNBVXSQMP-OLZOCXBDSA-N	312.753	0.347	0	40	DCAB	
O=C(NCc1ccc(F)cc1)c1noc(CCn2cncn2)n1	78774267	BNHDPCUVMRBXJA-UHFFFAOYSA-N	316.296	0.973	0	40	DCAB	
Nc1ccc(C[C@@H]2CCCN(S(=O)(=O)c3cn[nH]c3)C2)nn1	72387391	DHVWXZCZESEPRO-JTQLQIEISA-N	322.394	0.425	0	40	DCAB	
Cc1nn(C)c(C)c1S(=O)(=O)N[C@]1(C)CC(C)(C)OC1=O	521394485	VSHQCTGRZHCXHL-CYBMUJFWSA-N	315.395	0.799	0	40	DCAB	
CC(C)CNS(=O)(=O)c1cc(C(=O)O)ccc1NCCO	217423565	LRNZZZMFORGJFB-UHFFFAOYSA-N	316.379	0.723	0	40	DCAB	
CN1C(=O)[C@]2(CCN(c3ccccc3S(C)(=O)=O)C2)N=C1O	329217426	QCOLPKRBSZWCCQ-CQSZACIVSA-N	323.374	0.425	0	40	DCAB	
O=S(=O)(c1ccc2c(c1)CCC2)N1CCN(CCCO)CC1	49967902	KMHGQHFALAOTKE-UHFFFAOYSA-N	324.446	0.864	0	40	DCAB	
CS(=O)(=O)CCNc1ccc2nnc(C(F)(F)F)n2n1	49236055	HBFJMNKGUNKQJF-UHFFFAOYSA-N	309.273	0.600	0	40	DCAB	
CCOC(=O)[C@]1(C)N[C@@H](c2ccco2)[C@H]2C(=O)N(CC)C(=O)[C@H]21	95252478	PVFHPTHINWHKPS-CENBSLRLSA-N	320.345	0.867	0	40	DCAB	
CC(C)CS(=O)(=O)NC[C@@H](C(C)C)N1CCN(C)CC1	96428371	MQSMWCXAVMYATD-AWEZNQCLSA-N	305.488	0.834	0	40	DCAB	
NC(=O)[C@@H]1CCCC[C@H]1N[C@@H]1CCN(CC(F)(F)F)C1=O	97103578	CWCULIKULCJJDQ-OPRDCNLKSA-N	307.316	0.783	0	40	DCAB	
Cc1cc(S(=O)(=O)N2CC[C@H](S(C)(=O)=O)C2)ccc1F	96025297	FOUOGOIRHUEFPZ-NSHDSACASA-N	321.395	0.942	0	40	DCAB	
COC[C@@H]1CC2(CCN(C(=O)CS(C)(=O)=O)CC2)CO1	96218340	XPZGLCBXXFXDMG-NSHDSACASA-N	305.396	0.075	0	40	DCAB	
CCN1C(=O)[C@H]2[C@H](C1=O)[C@@](C)(C(=O)OC)N[C@H]2c1cccs1	245229825	GPYYKUOOEVFJHF-DDIVZENXSA-N	322.386	0.945	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CC[C@@H](O)[C@@H]2Cc2ccncc2)c1	248158282	WKTXVXWPGNERRN-QWHCGFSZSA-N	322.390	0.182	0	40	DCAB	
CS(=O)(=O)c1cn[nH]c1[C@@H]1CCCN1C(=O)CCC(=O)O	257316713	VGRCTKNLQSLMTG-QMMMGPOBSA-N	315.351	0.342	0	40	DCAB	
Cn1nccc1CN1CCOC[C@@H](Cc2cc(O)ncn2)C1	257243039	IFGROXCPBDEDFO-LBPRGKRZSA-N	303.366	0.607	0	40	DCAB	
COCCN1C(=O)CO[C@H]2CN(C(=O)c3cccs3)C[C@@H]21	257329848	XLTNPQJYMABPMH-QWRGUYRKSA-N	310.375	0.446	0	40	DCAB	
COc1ccc2cc(S(N)(=O)=O)ccc2c1S(N)(=O)=O	5234710	RIJQIEXLIIJUOC-UHFFFAOYSA-N	316.360	0.143	0	40	DCAB	
CCn1c(=O)[nH]c2c(C(N)=O)nc(-c3cccc(OC)c3)nc21	12114173	ILCIEENVLNMWFN-UHFFFAOYSA-N	313.317	0.914	0	40	DCAB	
O=C1[C@@H]2[C@@H]3C[C@@H]([C@H](O)[C@H]3O)[C@H]2C(=O)N1c1ccccc1Cl	13512259	HMMPSZDOEBFYEE-WELKYAGFSA-N	307.733	0.817	0	40	DCAB	
COCCn1nnnc1[C@H](c1cccs1)N1CCC(O)CC1	19594145	GREXGJBJDSPELO-ZDUSSCGKSA-N	323.422	0.927	0	40	DCAB	
COc1ccc(C)cc1CC(=O)N(C)C[C@@H]1COC[C@@H](O)[C@H]1O	643550996	CZAROPYDEPQJND-CPUCHLNUSA-N	323.389	0.373	0	40	DCAB	
CN(C)CCN1CC[C@@]2(CCCN(C(=O)C3(F)CC3)C2)C1=O	1565542187	FVTFXYHONRMELR-OAHLLOKOSA-N	311.401	0.891	0	40	DCAB	
COCCN1CC[C@]2(CN(C(=O)c3cc[nH]c3)C[C@H]2C)C1=O	2055713324	AQOLDOADZVMTRV-MLGOLLRUSA-N	305.378	0.972	0	40	DCAB	
O=C(CN1CCOc2ccccc21)N[C@H]1CCS(=O)(=O)C1	30594345	JGDLCAHUKQZSTM-NSHDSACASA-N	310.375	0.189	0	40	DCAB	
Cc1nn(C)c2ncc(NC(=O)C3=NN(C)C(=O)CC3)cc12	30805137	AYUSNACRGURTQX-UHFFFAOYSA-N	300.322	0.823	0	40	DCAB	
Cc1cccc(OCCNC(=O)N[C@@H]2CCS(=O)(=O)C2)c1	31034944	YUWWNAXFOGQFIO-GFCCVEGCSA-N	312.391	0.860	0	40	DCAB	
C[C@@H]1CN(C(C)(C)CNC(=O)c2nccnc2N)C[C@@H](C)O1	21063654	JUBWXBZYQRFFGS-GHMZBOCLSA-N	307.398	0.676	0	40	DCAB	
CCCn1nc2c(cc1=O)CN(CCN1CCCC1=O)CC2	76064649	MWVLNMDVUZLAKE-UHFFFAOYSA-N	304.394	0.634	0	40	DCAB	
COC(=O)C[C@@](OC(=O)c1ccccc1)(C(C)=O)C(=O)OC	1679535	GWHOZIQATXRFPL-OAHLLOKOSA-N	308.286	0.907	0	40	DCAB	
COc1cccc(COCC(=O)N2CCN(C[C@@H](C)O)CC2)c1	71871251	IIHVFOXADHHQAB-CQSZACIVSA-N	322.405	0.737	0	40	DCAB	
CN(Cc1ccc2c(c1)OCO2)S(=O)(=O)N1CCOCC1	32900033	XJHZUGDDXDEVKS-UHFFFAOYSA-N	314.363	0.424	0	40	DCAB	
COC[C@H](C)NC(=O)CSc1nc2nc(C)cc(C)n2n1	3397640	GPRWVKJUMXJYAR-VIFPVBQESA-N	309.395	0.984	0	40	DCAB	
Cc1cccc(Cn2[nH]cc/c2=N\C(=O)CN2CCOCC2)c1	103506080	PFDSLNYFVKZPPT-KNTRCKAVSA-N	314.389	0.932	0	40	DCAB	
Cc1cnc(CN(C)[C@H]2CCN(C[C@@H](O)Cn3cccn3)C2)o1	107354091	VYVUGDXFJYNVGB-LSDHHAIUSA-N	319.409	0.747	0	40	DCAB	
CS(=O)(=O)NCCCNC(=O)N[C@@H]1CCc2ccccc21	45138861	FIIGDRQPWYONJU-CYBMUJFWSA-N	311.407	0.912	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N[C@@H](C)c1ccccn1	28784237	ZCDZKAXTDXLMKO-JTQLQIEISA-N	302.334	0.577	0	40	DCAB	
O=C(NC1CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1	12778596	FCNTXAZGTUOTCW-UHFFFAOYSA-N	309.391	0.865	0	40	DCAB	
C[C@H]1CCCN(CCNS(=O)(=O)N2C[C@H](C)O[C@H](C)C2)C1	46035203	FMCSATAFCSYAIG-MELADBBJSA-N	319.471	0.662	0	40	DCAB	
C[C@H](CNC(=O)N[C@H]1CCS(=O)(=O)C1)CN1CCCC1	48731053	ZNULVOYKFGYHRF-NEPJUHHUSA-N	303.428	0.205	0	40	DCAB	
COc1ccc2c(c1)CCN(C(=O)C1CN(S(C)(=O)=O)C1)C2	70816986	WZCHZLWAZZDIST-UHFFFAOYSA-N	324.402	0.471	0	40	DCAB	
O=C(O)[C@@H]1CN(C(=O)[C@@H]2Cc3cc(Cl)ccc3O2)CCO1	49864861	MZUAOWANJQIGBZ-RYUDHWBXSA-N	311.721	0.956	0	40	DCAB	
COc1ccc(CNc2ncnc3c2cnn3CCO)cn1	65498560	LYRRFQHZMIHKQG-UHFFFAOYSA-N	300.322	0.834	0	40	DCAB	
Cc1nc(CN2CCN(C(=O)[C@H]3CCC(=O)N3)CC2)cs1	65588486	MAVTZUZTJFHIGU-GFCCVEGCSA-N	308.407	0.374	0	40	DCAB	
Cc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1C	4505412	APKORENVXQPULS-NSHDSACASA-N	303.405	0.769	0	40	DCAB	
CNC(=O)C(=O)NCC1(c2ccc(OC)cc2)CCOCC1	6757826	HFEITMVIAIPTGN-UHFFFAOYSA-N	306.362	0.606	0	40	DCAB	
C[C@H](OC(=O)c1ccc2c(c1)OCCO2)C(=O)N1CCNC1=O	9218272	VOESXXHEDFZJOO-VIFPVBQESA-N	320.301	0.555	0	40	DCAB	
COc1ccc([C@@H](CC(=O)O)NS(C)(=O)=O)cc1OC	8274340	OVFYLNCURBIYDG-SECBINFHSA-N	303.336	0.769	0	40	DCAB	
CC[C@H](N[C@@H]1CCc2ncnn2C1)C(=O)Nc1cc(C)on1	69592226	OMQRWWYFBRDUAB-MNOVXSKESA-N	304.354	0.896	0	40	DCAB	
CCN1CCC[C@@H]1CNC(=O)[C@@H](c1ccccc1)n1cnnn1	95480040	GERXNURKBQFOMK-HUUCEWRRSA-N	314.393	0.863	0	40	DCAB	
Cn1cnn(CC(=O)NC[C@H](O)c2ccc(Cl)s2)c1=O	95457386	GYGXFAGPRHOZTG-ZETCQYMHSA-N	316.770	0.147	0	40	DCAB	
COCCNC(=O)CNS(=O)(=O)c1cc(F)ccc1F	32814204	XJAZGTYVDDBQBS-UHFFFAOYSA-N	308.306	0.006	0	40	DCAB	
Cn1cc(NC(=O)C(=O)N2CCCC[C@@H]2c2ncc[nH]2)cn1	126378831	XKHFTJRQDXDJRY-LLVKDONJSA-N	302.338	0.836	0	40	DCAB	
COCCNc1ccc(C(=O)O)cc1S(=O)(=O)NC1CC1	217440854	VQYGOIXSGAUUIR-UHFFFAOYSA-N	314.363	0.884	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1cccc(N2CCCC2=O)c1	36140875	CAIUFVACPINQAJ-GFCCVEGCSA-N	322.386	0.730	0	40	DCAB	
CC[C@@H]1[C@H](CO)CCN1C(=O)c1cc(O)nc2ncn(C)c12	565212619	JOGVQRIRMFFCEJ-GXSJLCMTSA-N	304.350	0.907	0	40	DCAB	
Cc1oncc1C(=O)N1CC(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)C1	217734477	BSSCFSJFUBFADH-VXGBXAGGSA-N	315.329	0.759	0	40	DCAB	
COCCCNC(=O)Cc1ccc(N(C)S(C)(=O)=O)cc1	225976316	OUFRNTREGIMAJT-UHFFFAOYSA-N	314.407	0.778	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@]12CCCN(C(=O)c1ccno1)C2	96215178	YMLLFNLIYWCNNP-CYBMUJFWSA-N	313.379	0.705	0	40	DCAB	
O=C([C@@H]1CCCO1)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1	96246225	OVXJHFCFCFJKFV-MJBXVCDLSA-N	302.378	0.940	0	40	DCAB	
COCCN1C[C@@H]2CCCO[C@@H]2[C@H](NC(=O)c2ccncc2)C1	97953485	FIRGXWDQJVRHGI-XHSDSOJGSA-N	319.405	0.937	0	40	DCAB	
CN([C@@H]1CCCN(c2ncc(Cl)cn2)C1)S(C)(=O)=O	95406822	RGJHYCMWTHCSTO-SNVBAGLBSA-N	304.803	0.990	0	40	DCAB	
CS(=O)(=O)N1C[C@H]2CC[C@@H](C1)C2C(=O)NCc1ccco1	96083483	LRWADBUDYCAXLD-QYJAPNMZSA-N	312.391	0.813	0	40	DCAB	
CCn1cc(CN2CC3(C2)[C@@H](COC)CCS3(=O)=O)cn1	249686044	GKBCKWYUVVWEGO-CYBMUJFWSA-N	313.423	0.539	0	40	DCAB	
O=C(c1cscn1)N1CCOC[C@@H](Cc2cc(O)ncn2)C1	257261689	LIKWAYLVHHRDOI-JTQLQIEISA-N	320.374	0.970	0	40	DCAB	
O=C(NC1CCOCC1)[C@@H]1CN(c2ccc(F)cc2)CCN1	257247541	IZKYONUFJHBWET-HNNXBMFYSA-N	307.369	0.899	0	40	DCAB	
Cn1ccc(C(=O)N2CC[C@@H](c3[nH]ncc3S(C)(=O)=O)C2)n1	257217307	CYLDHWDQIURAOH-SECBINFHSA-N	323.378	0.176	0	40	DCAB	
CC(=O)N1[C@H]2CCN(C(=O)c3ccncn3)C[C@@H]2C[C@]1(C)CO	257269505	MQHFFLSGHNXVBU-DUVNUKRYSA-N	318.377	0.311	0	40	DCAB	
CCO[C@@H]1C[C@@](NC(=O)[C@@H]2COCCO2)(C(=O)O)C1(C)C	262765331	GILVDIDZINPVLH-IMSIIYSGSA-N	301.339	0.176	0	40	DCAB	
CN(C)[C@H]1CN(Cc2cccc(CN3CCOCC3)c2)C[C@@H]1O	569985084	HPBRUVXLXYMGSV-ROUUACIJSA-N	319.449	0.626	0	40	DCAB	
CN(C)CCN1CCN(C(=O)CCc2ccncc2)CC1=O	585140689	ISJOSCOSRHBUEI-UHFFFAOYSA-N	304.394	0.247	0	40	DCAB	
O=c1c(=O)n(CC2CC2)ccn1Cc1cc(=O)n2ccccc2n1	1888875867	SNJAIQKPKCXDEV-UHFFFAOYSA-N	324.340	0.476	0	40	DCAB	
CCn1nnc2cc(C(=O)N[C@@]3(C)CCS(=O)(=O)C3)ccc21	22547438	GOPIJYARRXXKTB-AWEZNQCLSA-N	322.390	0.758	0	40	DCAB	
COC(=O)[C@H]1CCCCN1CCn1nc2ccccn2c1=O	26910422	UHOASVNRVAOVBJ-GFCCVEGCSA-N	304.350	0.524	0	40	DCAB	
Cc1cc(C(=O)N2CCO[C@H](c3nc(C)cn3C)C2)nc(O)n1	2037677824	ZJJQHZKDEZVMEE-LBPRGKRZSA-N	317.349	0.746	0	40	DCAB	
CC(C)N1C[C@@]2(COCC1=O)CN(C(=O)c1ccon1)CCO2	2037983616	AITXRPRUGMEVRQ-OAHLLOKOSA-N	323.349	0.153	0	40	DCAB	
CCn1cc2c(n1)[C@H](COC)CN(C(=O)Cc1nc(C)no1)C2	1614946681	ZXKUNVFRPMCESA-LBPRGKRZSA-N	319.365	0.909	0	40	DCAB	
COC(=O)[C@H](CC1CCCCC1)NC(=O)CN1CCOCC1	20389683	RAUQNWKKNCIUPN-AWEZNQCLSA-N	312.410	0.947	0	40	DCAB	
C[C@@H](NC(=O)c1nccnc1N)c1ccc(S(C)(=O)=O)cc1	21415904	QJEHBZJGFBTBCM-SECBINFHSA-N	320.374	0.953	0	40	DCAB	
N[C@H](CCCNc1nc(=O)c(-c2ccccc2)c(O)[nH]1)C(=O)O	1719872	DHEJOSPWFUMQQF-SNVBAGLBSA-N	318.333	0.747	0	40	DCAB	
C[C@H]1CN(C(=O)COC(=O)c2ccc(O)cc2O)C[C@@H](C)O1	3417914	LZWWFWJHOLVALU-AOOOYVTPSA-N	309.318	0.890	0	40	DCAB	
O=C(NCCCn1cncn1)C(=O)Nc1cc(F)cc(F)c1	41416691	KIIUXABYVZYHIY-UHFFFAOYSA-N	309.276	0.701	0	40	DCAB	
O=C1[C@H]2[C@@H]3C[C@@H]([C@H](O)[C@H]3O)[C@H]2C(=O)N1c1ccccc1Cl	4770918	HMMPSZDOEBFYEE-ISNNVVIFSA-N	307.733	0.817	0	40	DCAB	
COCCNC(=O)CN1CCN(Cc2csc(C)n2)CC1	22814352	HERWNAROOFATDD-UHFFFAOYSA-N	312.439	0.332	0	40	DCAB	
CCN(C[C@H]1CCOC1)C(=O)Cn1cnc2c(cnn2C)c1=O	48265501	SDHTZNXPBYGRPY-LLVKDONJSA-N	319.365	0.015	0	40	DCAB	
O=C(O)CNC(=O)CNC(=O)c1ccc(Br)cc1	1840491	AJVUOQVEWCJCLV-UHFFFAOYSA-N	315.123	0.380	0	40	DCAB	
COc1ccc2c(c1)CCC[C@]21NC(=O)N(CC(N)=O)C1=O	3305290	IVJWJDDAMODEJK-HNNXBMFYSA-N	303.318	0.264	0	40	DCAB	
C[C@H](OC[C@H]1CCCCO1)C(=O)NCCNc1cnccn1	58017710	GRPDUDICCSAHHE-QWHCGFSZSA-N	308.382	0.979	0	40	DCAB	
C[C@H]1CN(CCN2C[C@H](C)N(C=O)C[C@H]2C)[C@@H](C)CN1C=O	22580344	GCZCLZLARXQADG-FZKCQIBNSA-N	310.442	0.088	0	40	DCAB	
COC(=O)c1ccccc1OCC(=O)N1CCN(C(C)=O)CC1	44866019	ZIEHGLAUSAAPTB-UHFFFAOYSA-N	320.345	0.543	0	40	DCAB	
CCNS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(N)=O)c1	10601399	ZEBUGGDWLQZOLL-QMMMGPOBSA-N	300.336	0.015	0	40	DCAB	
O=C1CN(NC(=O)COc2ccccc2C(F)(F)F)C(=O)N1	29019823	LXKXXPSSKHZVQM-UHFFFAOYSA-N	317.223	0.667	0	40	DCAB	
CNC(=O)C1CCN(Cc2nn3c(=O)cc(C)nc3s2)CC1	29146683	ZOLVUHKLNWPJGO-UHFFFAOYSA-N	321.406	0.417	0	40	DCAB	
COC(=O)[C@H](C)NC(=O)COc1nn(C)c2nc(C)cc(C)c12	67793752	QHJUNSXITYGGIU-JTQLQIEISA-N	320.349	0.642	0	40	DCAB	
O=C(C1CCCC1)N1CC(S(=O)(=O)NCc2cccnc2)C1	96004948	NKVIULSWVJVWEL-UHFFFAOYSA-N	323.418	0.902	0	40	DCAB	
CCOCC(=O)N1CCC[C@@H](S(=O)(=O)NC2CCCC2)C1	96005317	YMQVMBZIOYSSFC-CYBMUJFWSA-N	318.439	0.876	0	40	DCAB	
Cc1noc([C@H](C)N2CCN(CCn3ccccc3=O)CC2)n1	69348218	TWFOBUZBPTYBJV-ZDUSSCGKSA-N	317.393	0.919	0	40	DCAB	
NC(=O)[C@H](c1ccc(F)cc1)N1CCC(N2CCNC2=O)CC1	69349915	HCTBPNDHQACWBZ-AWEZNQCLSA-N	320.368	0.842	0	40	DCAB	
CC(C)NC(=O)[C@H](c1ccccc1)N1CCN(CCO)CC1	69771966	NOQZIMSQVSRFOX-INIZCTEOSA-N	305.422	0.862	0	40	DCAB	
O=C(Cc1noc2ccccc12)NCCNC(=O)c1ccn[nH]1	97079923	GDNBMZRDCQCGRX-UHFFFAOYSA-N	313.317	0.640	0	40	DCAB	
CN(C)CCN(Cc1ccccc1)C(=O)CN1CCCNC1=O	95949369	BPDQSYKKWHGEEQ-UHFFFAOYSA-N	318.421	0.992	0	40	DCAB	
Nc1nc(CN2CCN(C=O)CC2)nc(Nc2ccccc2)n1	24203536	VIONGBZCIIDYFY-UHFFFAOYSA-N	313.365	0.471	0	40	DCAB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cccc(O)c1)NC(=O)N2	38488437	ZLVDNMBHQZROSW-SNVBAGLBSA-N	302.290	0.014	0	40	DCAB	
CNC(=O)c1cnn(CC2CCN(c3ncccn3)CC2)c1	72356711	FJYQSNYTIZLPQW-UHFFFAOYSA-N	300.366	0.949	0	40	DCAB	
CC(C)c1nnc(CCC(=O)N2CCO[C@](C)(C(N)=O)C2)o1	72379900	ITTZROKYMIVCGT-AWEZNQCLSA-N	310.354	0.228	0	40	DCAB	
Cc1nnc(NC(=O)C2CN(C(=O)c3cnccn3)C2)s1	70808899	QGLZPQMJUHYLMO-UHFFFAOYSA-N	304.335	0.347	0	40	DCAB	
OC[C@H]1CCC2(CCOCC2)CN1C[C@H](O)Cn1cccn1	528635473	BLMSUEHWXFNKMO-CABCVRRESA-N	309.410	0.498	0	40	DCAB	
CCCS(=O)(=O)N1CCO[C@@H](c2nccnc2NC)C1	257289271	PXWKVBNVEZHHHE-SNVBAGLBSA-N	300.384	0.631	0	40	DCAB	
O=C(NCc1ccnc([C@@H]2CCCOC2)n1)C1CCNCC1	257334168	YEUSFBHYNODUBZ-CYBMUJFWSA-N	304.394	0.986	0	40	DCAB	
COCC(=O)N1CC[C@@H](Cc2nccnc2-c2ccnn2C)C1	257260228	LBWNBNURVAINRP-LBPRGKRZSA-N	315.377	0.915	0	40	DCAB	
CCS(=O)(=O)N1C[C@@H](O)[C@H](N2CCc3ccccc3C2)C1	257324057	WMYJSIODIDIGRK-HUUCEWRRSA-N	310.419	0.440	0	40	DCAB	
Cc1ccc(OCC(=O)N2CC3(C[C@H](CO)CN3C)C2)cc1	585093982	WDVZPZOWLDFTIM-AWEZNQCLSA-N	304.390	0.899	0	40	DCAB	
CCN1CCC[C@H]1CNS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1	12362099	JIZOYWILBJVMIL-JTQLQIEISA-N	324.406	0.619	0	40	DCAB	
CCCN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)c1cccc(NC)n1	643586270	RPRBVKFITFVZLG-KYOSRNDESA-N	323.393	0.344	0	40	DCAB	
Cc1nc(N2CCO[C@@H](C(=O)NC3CC3)C2)c2cnn(C)c2n1	1888857233	NZHSJSLXQHMHNX-GFCCVEGCSA-N	316.365	0.156	0	40	DCAB	
NC(=O)CN1CC[C@@H](Oc2ccncc2Br)C1	1776001565	IXKCIRHJKFPKFK-MRVPVSSYSA-N	300.156	0.783	0	40	DCAB	
CS(=O)(=O)Nc1ccc2c(c1)N(S(C)(=O)=O)CCC2	5136840	YPVXHJSBHZCOKU-UHFFFAOYSA-N	304.393	0.770	0	40	DCAB	
O=C1CN(C(=O)CCc2nc(Cc3ccccc3)no2)CCN1	40529622	GKHNLGMBJLCNDP-UHFFFAOYSA-N	314.345	0.551	0	40	DCAB	
CC[C@H]1CN(S(=O)(=O)c2ccc(C)c(C(N)=O)c2)CCO1	40511339	ICFFUFYQPROALX-NSHDSACASA-N	312.391	0.893	0	40	DCAB	
COc1ccc(OCc2nnc(SCC(=O)O)n2N)cc1	573297	RMGZOBXFXLPUTN-UHFFFAOYSA-N	310.335	0.756	0	40	DCAB	
O=C(c1ccco1)N1CCN(S(=O)(=O)c2cccnc2)CC1	428274	INQAFFJASBOCLX-UHFFFAOYSA-N	321.358	0.821	0	40	DCAB	
Cc1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)n(C)n1	2778083	JXXUEKAZTQALAI-UHFFFAOYSA-N	302.334	0.920	0	40	DCAB	
COc1cc(-c2cc(=O)[nH]c(=O)[nH]c2=O)cc(OC)c1OC	8782841	OMRORTKJSRAHAI-UHFFFAOYSA-N	306.274	0.116	0	40	DCAB	
CCn1cc(-c2nc3scc(C)c3c(=O)[nH]2)c(=O)[nH]c1=O	102781252	XKEFXLVXMGXNRG-UHFFFAOYSA-N	304.331	0.830	0	40	DCAB	
CC(=O)N1CCN(C(=O)CCNC(=O)[C@H]2C[C@H]3CC[C@H]2C3)CC1	106670297	QAEPJPFCZISRTB-KKUMJFAQSA-N	321.421	0.620	0	40	DCAB	
Cc1ccc([C@H](CNC(=O)Cn2cccn2)N2CCOCC2)o1	48278948	BFQKZHODWBUFNT-AWEZNQCLSA-N	318.377	0.974	0	40	DCAB	
COCCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccccc1	3886298	WTJNCOHQJXIYHQ-UHFFFAOYSA-N	300.318	0.581	0	40	DCAB	
CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)C(N)=O	9531122	CEXMJRWFZITWAB-UHFFFAOYSA-N	302.290	0.473	0	40	DCAB	
CNC(=O)NC(=O)CN1CCCN(C(=O)CC2CCCC2)CC1	69379249	FMQUBUXYXSKIGO-UHFFFAOYSA-N	324.425	0.557	0	40	DCAB	
COC(=O)C1CCN(C(=O)CN2CCCC[C@@H]2[C@@H](C)O)CC1	69847685	RIDCKLYMDDJZSB-TZMCWYRMSA-N	312.410	0.633	0	40	DCAB	
C[C@@H]1CN(C(=O)[C@H]2CS[C@@]3(C)CSCC(=O)N23)CCO1	71815240	HNXNBDBLAQGOBB-BREBYQMCSA-N	316.448	0.641	0	40	DCAB	
CC(=O)N1CCN([C@@H]2CN(Cc3cc(C)no3)C[C@H]2C)CC1	84124222	JPUCDDWRABFHSB-MLGOLLRUSA-N	306.410	0.967	0	40	DCAB	
CCOC[C@H](O)CN1CCN(C(=O)c2c(C)noc2C)CC1	72269659	OMINJDOPLSSEPQ-CYBMUJFWSA-N	311.382	0.447	0	40	DCAB	
CCC[C@H](NC(=O)Cn1c(=O)[nH]c2ccccc21)c1nnn[nH]1	89949607	SQNCCRITWAJAFU-JTQLQIEISA-N	315.337	0.500	0	40	DCAB	
C[C@H](Cn1cc(Cl)cn1)C(=O)N[C@H]1CCS(=O)(=O)C1	32648214	HDESSUVVRQEBFX-SCZZXKLOSA-N	305.787	0.476	0	40	DCAB	
CCOC(=O)[C@@]1(N)[C@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)CC	218476473	COJCJSSZCHXXEK-MBNYWOFBSA-N	315.366	0.987	0	40	DCAB	
O=C(O)c1[nH]ncc1CN1CCC[C@H](C(=O)N2CCCC2)C1	71419491	QGVNAWZESZAVIL-NSHDSACASA-N	306.366	0.942	0	40	DCAB	
CN(C[C@H]1Cc2ccccc2CO1)C(=O)c1ccc(=O)n(C)n1	225787913	UYSKDVGCMKXMKJ-CQSZACIVSA-N	313.357	0.994	0	40	DCAB	
CN(C)c1cnnc(N2CCN(C(=O)[C@@H]3CCCO3)CC2)c1	224309145	QWLOOAVDIGHSCJ-ZDUSSCGKSA-N	305.382	0.370	0	40	DCAB	
NC(=O)c1cncc(N2CCN(CCc3ccccc3)CC2)n1	80766099	JKDRQFAURUODIV-UHFFFAOYSA-N	311.389	0.940	0	40	DCAB	
CCCS(=O)(=O)N1CCC[C@H]1C(=O)NCc1ccncn1	330833695	VJGUTSDPKWOFBI-LBPRGKRZSA-N	312.395	0.297	0	40	DCAB	
CNC(=O)CO[C@@H]1COC2(CCN(c3ncccn3)CC2)C1	96220469	NUHZVUCQSXUSQD-LBPRGKRZSA-N	306.366	0.367	0	40	DCAB	
O=C(NCc1nnc2c(O)nccn12)c1n[nH]c2ccccc12	253400072	KLTAEBRJCBWEHH-UHFFFAOYSA-N	309.289	0.636	0	40	DCAB	
O=C(CN1CCOCC1)N1CCN(CCc2ccncc2)CC1	390833351	GNQREDGZGFUORK-UHFFFAOYSA-N	318.421	0.101	0	40	DCAB	
CN(C)N(Cc1ccccc1Cl)[C@H]1CS(=O)(=O)C[C@H]1O	575421870	SHILLRRWOMIZEC-QWHCGFSZSA-N	318.826	0.777	0	40	DCAB	
COC[C@@]1(C)NC(=O)N(CC(=O)NCc2ccccc2F)C1=O	66083222	WLYOTLFVJXLHTA-OAHLLOKOSA-N	323.324	0.399	0	40	DCAB	
CN1C[C@H](C(=O)N2CCC(Oc3ncccn3)CC2)CC1=O	85557118	OGTPNEUUSZFFOZ-LLVKDONJSA-N	304.350	0.325	0	40	DCAB	
Cc1nccc(N(C)C2CN(c3ccc4nnc(C)n4n3)C2)n1	585606725	FXMOAKLPHLCSLL-UHFFFAOYSA-N	310.365	0.856	0	40	DCAB	
Cn1cnc2c(N3CCN(c4ncc(F)cn4)CC3)ncnc21	680530322	HWBFOANMPWUGTJ-UHFFFAOYSA-N	314.328	0.619	0	40	DCAB	
O=C1c2ccccc2C(=O)N1CSCc1cc(=O)[nH]c(=O)[nH]1	5948306	VPGSUAHMAREFJZ-UHFFFAOYSA-N	317.326	0.550	0	40	DCAB	
Cc1c(CC(=O)NC[C@@H](C)O)c(=O)oc2cc(O)cc(O)c12	12892874	BTBXRLAVEUKQLD-SSDOTTSWSA-N	307.302	0.552	0	40	DCAB	biogenic
CN(CC(=O)NC[C@@H]1CCCO1)S(=O)(=O)c1ccccc1	16187759	LKISSWDDPPOKOB-LBPRGKRZSA-N	312.391	0.602	0	40	DCAB	
Oc1cc(N2C[C@H]3CN(c4ncc(F)cn4)C[C@@H]3C2)nc(O)n1	1888843826	FIXZFIQYBYLPCM-IUCAKERBSA-N	318.312	0.390	0	40	DCAB	
Cc1cc(N(C)C)nc(CC2CCN([C@H]3COC[C@H]3O)CC2)n1	1848356464	SBVAGOHTMNBOMG-LSDHHAIUSA-N	320.437	0.865	0	40	DCAB	
CC(C)N(C)CC(=O)N1CCC2(CC(NS(C)(=O)=O)C2)C1	1565552986	GBLDUIAYTNALKU-UHFFFAOYSA-N	317.455	0.257	0	40	DCAB	
Cn1cc(C(=O)N2CCC23CN(C(=O)C2(F)CCC2)C3)cn1	1565549913	JAXITNDTHWECHD-UHFFFAOYSA-N	306.341	0.739	0	40	DCAB	
CC(=O)N1CCc2ccc(S(=O)(=O)N3CCOCC3)cc21	4573484	IIBPJVRTKCXANH-UHFFFAOYSA-N	310.375	0.617	0	40	DCAB	
CC(C)N(C(=O)CSc1nncc(=O)n1N)c1ccccc1	11024018	OOFWANACCQCWKS-UHFFFAOYSA-N	319.390	0.886	0	40	DCAB	
CNC(=O)[C@]1(n2cccn2)CCCN(C(=O)c2ccccn2)C1	2055772079	VBUBGCPIXDGNHA-INIZCTEOSA-N	313.361	0.656	0	40	DCAB	
C[C@H](C(=O)NCCn1cccc1)n1nc2c(cc1=O)CCC2	575620890	UMBMSFYZAVYXFF-GFCCVEGCSA-N	300.362	0.911	0	40	DCAB	
CC(C)[C@H](NC(N)=O)C(=O)NCc1ccc2c(c1)OCCO2	40457486	CFDFHOUULCCFBB-ZDUSSCGKSA-N	307.350	0.767	0	40	DCAB	
Cc1cc(NC(=O)CN2C(=O)[C@H]3[C@H]4CC[C@@H](C4)[C@@H]3C2=O)no1	100616169	GKMGTYOJLKWUGJ-VDUILEQBSA-N	303.318	0.953	0	40	DCAB	
Cn1c(=O)[nH]c(=O)c2c1nc(S)n2CCc1ccccc1	100761779	MTXORGOAPWHNPD-UHFFFAOYSA-N	302.359	0.955	0	40	DCAB	
O=C1CCC(=O)N1c1nc2[nH]c(-c3ccccc3)cc(=O)n2n1	101008798	TWDJPBLWHQLHOI-UHFFFAOYSA-N	309.285	0.738	0	40	DCAB	
C[C@H]1C(=O)N(CC(=O)NC(N)=O)C(=O)N1c1ccc(F)cc1	21267522	XDYQXPCUAXQSKQ-ZETCQYMHSA-N	308.269	0.178	0	40	DCAB	
C[C@@H]1CCCN(C(=O)c2ccc3c(=O)n(C)c(=O)n(C)c3n2)C1	32796381	SZBZMJNIZKWIQI-SNVBAGLBSA-N	316.361	0.504	0	40	DCAB	
C[C@H](NC(=O)CSc1nc2ccccc2c(=O)[nH]1)C(=O)O	11867341	WYRYUALMIIJFCX-ZETCQYMHSA-N	307.331	0.605	0	40	DCAB	
O=C(O)c1ccccc1C(=O)N[C@H](Cc1c[nH]cn1)C(=O)O	1726843	RRAOGUFKKXXRGP-LLVKDONJSA-N	303.274	0.534	0	40	DCAB	
CSC[C@H](C)C(=O)NC[C@@H]1CCC[C@@H]1NS(C)(=O)=O	79094054	LLWQHYUCNDSJHH-DCAQKATOSA-N	308.469	0.820	0	40	DCAB	
Cc1cccc(Cn2[nH]cc/c2=N/C(=O)CN(C)CC(N)=O)c1	103607013	IUSCGLVNRSXHTQ-CYVLTUHYSA-N	315.377	0.017	0	40	DCAB	
NC(=O)[C@@H]1CCN(C(=O)c2ccn(-c3ccc(F)cc3)n2)C1	53894541	PECMXNPWQPYQQE-SNVBAGLBSA-N	302.309	0.959	0	40	DCAB	
COC(=O)CCNC(=O)CCCc1nc2ccccc2c(=O)[nH]1	23172592	YNMGIRRBBUQNPQ-UHFFFAOYSA-N	317.345	0.925	0	40	DCAB	biogenic
CCn1cc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cn1	47529387	ZTRLFTHXMIQSFC-UHFFFAOYSA-N	300.384	0.513	0	40	DCAB	
COc1ccccc1[C@H](C)N(C)C(=O)Cn1ccc(=O)[nH]c1=O	25110796	STOMZVZRLFOQQS-NSHDSACASA-N	317.345	0.765	0	40	DCAB	
Cc1cnc(NC(=O)c2cc(OCC(=O)N(C)C)n(C)n2)s1	57355280	QJRRRDQDYGNYDG-UHFFFAOYSA-N	323.378	0.904	0	40	DCAB	
c1nc(NC[C@]2(N3CCOCC3)CCSC2)c2nc[nH]c2n1	44975864	GOKVBFHSKUPHJA-CQSZACIVSA-N	320.422	0.973	0	40	DCAB	
O=C1CC[C@@H](C(=O)Nc2ccc(N3CCOCC3)nc2)CN1	48325546	VFKGEGMVDPNBPB-LLVKDONJSA-N	304.350	0.383	0	40	DCAB	
NC(=O)C1CCN(C(=O)Cn2c(=O)cnc3ccccc32)CC1	12979727	PRSXTYFBFWUWML-UHFFFAOYSA-N	314.345	0.120	0	40	DCAB	
COc1ccc(OC)c(CN2CCN(S(N)(=O)=O)CC2)c1	65427669	KDTSAZRFJHODJX-UHFFFAOYSA-N	315.395	0.025	0	40	DCAB	
CN1N=C(C(=O)N2CCNC(=O)[C@H]2c2ccccc2)CCC1=O	65563306	MPSGUOKMWHXWFV-CQSZACIVSA-N	314.345	0.294	0	40	DCAB	
COc1ccc(CC(=O)OCc2nc(N)nc(N)n2)cc1OC	6921501	XMTPLMDRSOVLKL-UHFFFAOYSA-N	319.321	0.339	0	40	DCAB	
Cn1nc2c(cc1=O)CN(CC(=O)NCc1cccs1)CC2	72302327	GKXOFNWWNOMPFE-UHFFFAOYSA-N	318.402	0.516	0	40	DCAB	
Cc1nn(C)c(C)c1[C@@H]1CCCN1C[C@H](O)CN1CCOCC1	72253976	JLIDIHWWLSPUQU-CVEARBPZSA-N	322.453	0.867	0	40	DCAB	
Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)NCc1cc[nH]n1	75121631	OOLOCCXMECTSOO-UHFFFAOYSA-N	324.344	0.722	0	40	DCAB	
Cc1cc(C)c(CNC(=O)NCCNc2ncccn2)c(=O)[nH]1	75117948	HBXXAQCLUOQJOG-UHFFFAOYSA-N	316.365	0.693	0	40	DCAB	
COCCCNC(=O)[C@@H]1C[C@H](O)CN1C(=O)Oc1ccccc1	409000776	FWKGFIRRSIZGRW-JSGCOSHPSA-N	322.361	0.773	0	40	DCAB	
CCn1nc(C(=O)O)c2c1CC[C@H](NC1(C(N)=O)CCCC1)C2	67490207	BXRXZXBTXPIOGY-JTQLQIEISA-N	320.393	0.846	0	40	DCAB	
Cc1cc(C(=O)NCCCNc2ncnc3[nH]ncc23)nn1C	46087770	GDMGYZTYIDNWQN-UHFFFAOYSA-N	314.353	0.627	0	40	DCAB	
CN(C1CCN(c2ncnc3[nH]ccc23)CC1)S(C)(=O)=O	263757475	HTGYPUUSYROTEC-UHFFFAOYSA-N	309.395	0.818	0	40	DCAB	
O=C(NCCCN1CCCC1)c1ccnc(-n2cnnc2)c1	97137866	CBKLVMYOZCVVOW-UHFFFAOYSA-N	300.366	0.878	0	40	DCAB	
Cc1cc(C(=O)N2C[C@@H]3COC[C@]3(c3nc(C)no3)C2)on1	96110068	NCLORMQQAUMBJC-QMTHXVAHSA-N	304.306	0.715	0	40	DCAB	
COCC(=O)N1CCC[C@@]2(CCN(c3cncnc3)C2=O)C1	96048729	ZZOXFLVJGLLJQC-OAHLLOKOSA-N	304.350	0.469	0	40	DCAB	
NC(=O)N1CCC2(CC1)CN(C(=O)Cc1cccnc1)CCO2	96063125	WRNNNSLCFRLBLE-UHFFFAOYSA-N	318.377	0.396	0	40	DCAB	
CN(C)C(=O)CN1C(=O)C[C@@H]2[C@@H]1CCN2Cc1ccccn1	96183908	LIHJCUCSUNBGPE-UONOGXRCSA-N	302.378	0.345	0	40	DCAB	
CNC(=O)CN1CC[C@H]2CN(C(=O)c3ccncc3F)C[C@H]2C1	96081427	IRTWXSUXTZYIJM-NWDGAFQWSA-N	320.368	0.361	0	40	DCAB	
O=C(c1ccnnc1)N1CCCn2nnc(Cn3cccn3)c2C1	96084725	MSXBSTJTCXMTLA-UHFFFAOYSA-N	324.348	0.359	0	40	DCAB	
COCC(=O)N1CC[C@@H](Cc2cnc(-c3cc[nH]n3)cn2)C1	257251407	JQQHQXIEMLZEIS-NSHDSACASA-N	301.350	0.904	0	40	DCAB	
O=C(NC1(CO)CCOCC1)c1cncc(-c2cncnc2)c1	257276630	NUNXQVSRUDGNHJ-UHFFFAOYSA-N	314.345	0.810	0	40	DCAB	
COc1ccccc1CC(=O)N1CCN(C(C)C)[C@H](C(N)=O)C1	257343609	ZTROZYQAASWDAN-AWEZNQCLSA-N	319.405	0.644	0	40	DCAB	
Cc1noc(CNC(=O)c2ccccc2-n2cc(CN)cn2)n1	257336728	YPTLCAVNCUFYNV-UHFFFAOYSA-N	312.333	0.952	0	40	DCAB	
Cc1cc(N(C)C)nc([C@@H]2COCCN2C(=O)CN(C)C)n1	257230372	GCAJVRJPLFPESW-LBPRGKRZSA-N	307.398	0.313	0	40	DCAB	
Cn1cc(-c2cnc(C[C@H]3CCN(S(C)(=O)=O)C3)cn2)cn1	257340816	ZHQCEHLBIKLTPO-LLVKDONJSA-N	321.406	0.701	0	40	DCAB	
CN(C)C[C@]1(O)CCN(C(=O)CCn2ncc3ccccc32)C1	257232695	GLZZJFDGLSHHTN-QGZVFWFLSA-N	316.405	0.951	0	40	DCAB	
Cc1nc(O)cc([C@@H]2CN(C(=O)c3ncccn3)CCO2)n1	257260667	LDVFGNRMEHLWDY-NSHDSACASA-N	301.306	0.494	0	40	DCAB	
Cc1ocnc1C(=O)N1CC[C@H](O)[C@@H](N2CCOCC2)CC1	257240559	HUBNTJVGLDCKTD-STQMWFEESA-N	309.366	0.281	0	40	DCAB	
CC(C)C(=O)N1C[C@H]2OC[C@@H](CNC(=O)c3ccnn3C)[C@H]2C1	575403234	FXHGOJZPDZLPRO-YRGRVCCFSA-N	320.393	0.279	0	40	DCAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)COc1ccccc1	585288000	LQFLIGNJDALZOF-FMKPAKJESA-N	309.362	0.953	0	40	DCAB	
NC(=O)C[C@@H](NC(=O)COc1ccc(Cl)cc1)C(=O)O	1648578	BVMYJOFQTBOGQB-SECBINFHSA-N	300.698	0.164	0	40	DCAB	
Cc1cc(C)c2c(c1)C(=O)[C@](O)([C@@H](CC(N)=O)CC(=O)O)O2	1772591743	NNTJACPSCMSJDU-VFZGTOFNSA-N	307.302	0.533	0	40	DCAB	
COc1cc(/C=c2\sc3nncn3c2=O)cc(OC)c1OC	13547545	RJRUYWCZKBZPAL-WDZFZDKYSA-N	319.342	0.725	0	40	DCAB	
O=C(NC1CCCC1)[C@H]1CN(C(=O)Cn2cccn2)CCO1	19747755	FWULBMKAXSPLOQ-CYBMUJFWSA-N	306.366	0.169	0	40	DCAB	
COc1ccc(S(=O)(=O)NCCn2ccnc2)cc1OC	25673327	SPBREVOOGCUVMS-UHFFFAOYSA-N	311.363	0.879	0	40	DCAB	
COCCCN1CCO[C@H]2CN(C(=O)c3cnc(C)nc3)C[C@@H]21	2056224128	RVQOBGIICYZCNN-GJZGRUSLSA-N	320.393	0.347	0	40	DCAB	
CN(C)c1cc(N2CCO[C@@H](C(=O)N3CCCC3)C2)ncn1	2086884679	IOFZDAIOTHSFGE-GFCCVEGCSA-N	305.382	0.370	0	40	DCAB	
O=C(NCCn1ccnc1-c1cnccn1)c1ccc(O)nn1	575610302	VHCDJACCRZPHFR-UHFFFAOYSA-N	311.305	0.266	0	40	DCAB	
COCCNC(=O)CC[C@@H]1NC(=O)c2ccccc2N=C1O	32124343	OYKJXALJBRGNPX-LBPRGKRZSA-N	305.334	0.929	0	40	DCAB	biogenic
Cc1noc(CCCC(=O)N2CCN([C@@H]3CCC[C@H]3O)CC2)n1	84286671	JIIUNZJPVDXSLH-ZIAGYGMSSA-N	322.409	0.758	0	40	DCAB	
COc1ccc(CCNC(=O)C(=O)N2CCCC2)cc1OC	3168261	ALKWLASOGKFAFC-UHFFFAOYSA-N	306.362	0.985	0	40	DCAB	
O=C(NN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C12CC2)c1ccncc1	4719450	QWNBYHIXRNOAAV-RNJOBUHISA-N	309.325	0.924	0	40	DCAB	
O=C(COc1ccc2c(c1)OCO2)N[C@@H]1CCS(=O)(=O)C1	6231671	JPOQIXCRLLMTOJ-SECBINFHSA-N	313.331	0.097	0	40	DCAB	
COc1ccnc(N2CCN(c3ccc4nncn4n3)CC2)n1	69894188	KBQNLMMTUORZMW-UHFFFAOYSA-N	312.337	0.250	0	40	DCAB	
NC(=O)CN1CCC(NC(=O)CSCc2ccccc2)CC1	44067231	WDGZOGVCSRGGPC-UHFFFAOYSA-N	321.446	0.986	0	40	DCAB	
CS(=O)(=O)N1CCO[C@H]2CC[C@H]1[C@H]2OCc1cccnc1	107721529	AWLPMBKGOXMHOL-MELADBBJSA-N	312.391	0.790	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H]1C(=O)NCCN1CCCCCC1	48236244	GHIYVXWOIDTGMW-ZDUSSCGKSA-N	317.455	0.403	0	40	DCAB	
c1ncc2nnnn2c1NC[C@@]1(N2CCOCC2)CCSC1	58424054	PUZNYBHLZAEGNH-ZDUSSCGKSA-N	321.410	0.139	0	40	DCAB	
C[C@@H]1CN(C(=O)c2ccc(CN3C(=O)CNC3=O)cc2)CCO1	11497534	RPFNQXBIDRRXOD-LLVKDONJSA-N	317.345	0.599	0	40	DCAB	
Cc1nc(C)c(C(=O)OCc2cc(=O)n(C)c(=O)n2C)s1	12895552	QWHAOEUWQZGUOA-UHFFFAOYSA-N	309.347	0.514	0	40	DCAB	
C[C@H](Cc1cccc(F)c1)C(=O)O[C@H]1CC(=O)N(CC(N)=O)C1	69967872	SEVBBIUZNJYBMB-MFKMUULPSA-N	322.336	0.634	0	40	DCAB	
C[C@@]1(c2ccc(F)cc2)NC(=O)N(CN2CCOCC2)C1=O	14139757	XWAXOKRGVGKMAY-HNNXBMFYSA-N	307.325	0.882	0	40	DCAB	
O=c1n(CN(C2CC2)[C@@H]2CCS(=O)(=O)C2)nc2ccccn12	14266405	SCOURPIKRDDIOK-GFCCVEGCSA-N	322.390	0.105	0	40	DCAB	
CCCCOC(=O)C1=C(C)N[C@@]2(O)c3ccccc3C(=O)[C@@]12O	6507087	MIQWYWWCDGGBGC-DLBZAZTESA-N	317.341	0.980	0	40	DCAB	biogenic
Cc1ccc(S(=O)(=O)N2CCN([C@@H](C)C(N)=O)CC2)s1	15097960	KWKOCOKKBMJANV-JTQLQIEISA-N	317.436	0.237	0	40	DCAB	
Cc1cnn(CCC(=O)N2CCN(c3ncccn3)CC2)c1	71819768	QRBNXYSJUOMFKR-UHFFFAOYSA-N	300.366	0.720	0	40	DCAB	
NC(=O)[C@H](c1ccccc1)N1CCN(C(=O)[C@H]2CCCO2)CC1	71892811	BDTMWPSIDKIBHJ-CABCVRRESA-N	317.389	0.536	0	40	DCAB	
C[C@@H](NC[C@H]1CCCN1c1cccnn1)C(=O)N1CCOCC1	72276708	BFAXVJPOEWNTIH-ZIAGYGMSSA-N	319.409	0.282	0	40	DCAB	
O=C(CCNCC(F)(F)F)N1CCC[C@H](n2cncn2)C1	72253239	MPQWQZKHSQMDEP-JTQLQIEISA-N	305.304	0.984	0	40	DCAB	
NS(=O)(=O)c1ccc(CCNC(=O)Nc2cn[nH]c2)cc1	42945974	AJTTYZBPBVYHAN-UHFFFAOYSA-N	309.351	0.421	0	40	DCAB	
COCCC(=O)N1CCCC[C@H]1c1nnc2n1CCN(C)C2	72344097	FMEFHCAEGGRQMT-LBPRGKRZSA-N	307.398	0.814	0	40	DCAB	
COC(=O)c1cn(NC(=O)[C@H]2CCCO2)cc2c(O)nnc1-2	524733701	HKOQYIIJOXUWCT-SECBINFHSA-N	306.278	0.124	0	40	DCAB	
O=S1(=O)CC[C@H](N(CCO)[C@@H](O)c2ccc(Cl)cc2)C1	225704163	ZJNCKEJRNMZBRR-STQMWFEESA-N	319.810	0.812	0	40	DCAB	
CN(C)c1cncc(O[C@@H]2CCN(C(=O)c3ncccn3)C2)n1	225406253	BFNVLCFINFGGNB-LLVKDONJSA-N	314.349	0.626	0	40	DCAB	
COc1ccccc1OCc1cn(CC(=O)NC[C@@H](C)O)nn1	227160587	VLHTUHNFNDYXNX-LLVKDONJSA-N	320.349	0.363	0	40	DCAB	
COc1cc(N2CCN(c3nccc(OC)n3)CC2)ncn1	178810450	WGKZJLIMAJEQSR-UHFFFAOYSA-N	302.338	0.610	0	40	DCAB	
CSCC[C@H](CO)NC(=O)C1CCN(c2ncccn2)CC1	230210496	ZMUGGNLVIBHAGO-CYBMUJFWSA-N	324.450	0.923	0	40	DCAB	
Cc1nnc([C@]23COC[C@H]2CN(C(=O)c2ccncn2)C3)o1	96110109	FMRQZYCUTHHSQY-QMTHXVAHSA-N	301.306	0.208	0	40	DCAB	
CNC(=O)C[C@@H]1CN(C(=O)c2cccn2C)Cc2ccnn21	248149880	SYCVRUGRDFSXHF-GFCCVEGCSA-N	301.350	0.555	0	40	DCAB	
O=C(O)CC[C@H]1CCCCN1C(=O)[C@@H]1CCS(=O)(=O)C1	50922030	RVBVHJFUHDPWOX-GHMZBOCLSA-N	303.380	0.667	0	40	DCAB	
Cc1cn(C)c([C@H]2CCN(S(=O)(=O)N3CCOCC3)C2)n1	257253974	KBBCTHQFVLQPDA-LBPRGKRZSA-N	314.411	0.095	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CCOC[C@H]1c1nc(C)c[nH]1	257204935	AWYINDNNUMJWIY-NSHDSACASA-N	302.400	0.678	0	40	DCAB	
CC(C)[C@H](OC(=O)CN1CCCCCC1=O)C(=O)NC(N)=O	5539807	OJQVXGKIWIMQDG-LBPRGKRZSA-N	313.354	0.152	0	40	DCAB	
CC[C@@H](CO)NC(=O)c1ccc(C(=O)N[C@H](CC)CO)cc1	16611348	VBIHKWKAIQFYOR-OKILXGFUSA-N	308.378	0.688	0	40	DCAB	
Nc1nc(O)c2nc3c(nc2n1)C(=O)N(C1CCCCC1)C3	17428948	CXOUOSFYDCRSIV-UHFFFAOYSA-N	300.322	0.996	0	40	DCAB	
CCC[C@H](c1nnnn1C[C@@H]1CCCO1)N1CCN(C)CC1	19501878	HIYVFEYVXFJMEO-UONOGXRCSA-N	308.430	0.941	0	40	DCAB	
Cc1ccc(N2C[C@@H](NC(=O)NCCOCCO)CC2=O)cc1	5123408	AHJKIQJDFXJBJW-ZDUSSCGKSA-N	321.377	0.408	0	40	DCAB	
Cn1ccc2c(N3CCO[C@H](C(=O)N4CCCC4)C3)ncnc21	1889114204	ZAFPRXIAURWKDK-ZDUSSCGKSA-N	315.377	0.796	0	40	DCAB	
Cc1cc(N2CCO[C@H]3CN(C(=O)CC(C)(C)O)C[C@@H]32)ccn1	2056224985	NNGJCPZPMVUDQK-GJZGRUSLSA-N	319.405	0.967	0	40	DCAB	
COCCNC(=O)C(=O)NCCc1ccc2c(c1)CCCN2C	13006763	FRDYKPSSPVVTGY-UHFFFAOYSA-N	319.405	0.490	0	40	DCAB	
COC[C@](O)(CNC(=O)c1cccn(C)c1=O)c1ccccc1	575604293	VVRJRJFBKCSSMT-QGZVFWFLSA-N	316.357	0.649	0	40	DCAB	
O=C(O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1	20265803	OCFUMPVNNJSMMF-AWEZNQCLSA-N	324.402	0.694	0	40	DCAB	
CCc1cc2c(=O)n(C[C@@H](O)CN3CCOCC3)cnc2s1	40490197	MTWHOFBFGGSDKC-NSHDSACASA-N	323.418	0.714	0	40	DCAB	
C[C@H]1CCCC[C@H]1NC(=O)CS(=O)(=O)c1nncn1C	40539997	GOBKPIBYMUQOPU-VHSXEESVSA-N	300.384	0.284	0	40	DCAB	
COc1ccc(OC[C@@H](O)CN2CCC(C(N)=O)CC2)cc1	21473929	ITDADNMFWNSILP-ZDUSSCGKSA-N	308.378	0.632	0	40	DCAB	
CN(Cc1n[nH]c2c1CCCCC2)C[C@@]1(O)CNCCOC1	77407556	QSQOVMOTCOUQGH-INIZCTEOSA-N	308.426	0.461	0	40	DCAB	
COCCNC(=O)CN1CCC(O)(c2ccccc2F)CC1	4967661	BSOMSKSWKYZPLH-UHFFFAOYSA-N	310.369	0.872	0	40	DCAB	
CS(=O)(=O)NCCCn1c(=S)[nH]c2ccccc2c1=O	12538041	WYDLKPCMJKJXBA-UHFFFAOYSA-N	313.404	0.998	0	40	DCAB	
CC(=O)N1CCN([C@H]2CN(Cc3nnc(C)o3)C[C@H]2C)CC1	107058246	DOSFRJLIXYJCDD-RISCZKNCSA-N	307.398	0.362	0	40	DCAB	
CCOC(=O)N1CCN(C(=O)c2cccc(C(N)=O)c2)CC1	23081961	SSRGJBIISKHNGT-UHFFFAOYSA-N	305.334	0.700	0	40	DCAB	
CCOC[C@H](O)CN1CCN(C(=O)c2cccc(OC)c2)CC1	69948652	BBOSOTUVQJSKAV-OAHLLOKOSA-N	322.405	0.850	0	40	DCAB	
Cc1ccc(S(=O)(=O)N[C@@H](C)Cn2cccn2)cc1C(N)=O	44935922	XXDHJKZXFKYCHH-NSHDSACASA-N	322.390	0.657	0	40	DCAB	
C[C@@H](NC(=O)NCCCN(C)S(C)(=O)=O)c1ccccn1	44949997	TYKQQQXTLXXLIE-LLVKDONJSA-N	314.411	0.723	0	40	DCAB	
CCOC(=O)CCNC(=O)c1cc(Cl)ccc1-n1cnnn1	58326412	UFMMWEAZJROGHS-UHFFFAOYSA-N	323.740	0.999	0	40	DCAB	
Cc1ccc(C)c(CS(=O)(=O)CC(=O)N2CCNC(=O)C2)c1	58593219	JASUXZLMEPXJBP-UHFFFAOYSA-N	324.402	0.177	0	40	DCAB	
CCN1CCN([C@H](C)CNS(=O)(=O)c2ccccn2)CC1	97104233	DFYLEXDDWFYGFJ-CYBMUJFWSA-N	312.439	0.386	0	40	DCAB	
CCCCN(CC(N)=O)S(=O)(=O)c1c(C)nn(C)c1Cl	48666459	HOVZRFOTOADESZ-UHFFFAOYSA-N	322.818	0.658	0	40	DCAB	
COC(=O)CNC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	4029749	WAUNCKRTTQLCCN-MNOVXSKESA-N	305.334	0.150	0	40	DCAB	biogenic
CCn1cc(C(=O)NCC(=O)O)c(=O)c2cc3c(cc21)OCO3	6645556	YSOKVLTWXDZSLT-UHFFFAOYSA-N	318.285	0.565	0	40	DCAB	biogenic
O=c1cc(-c2ccccc2)nc(N2CCN(CCO)CC2)[nH]1	24252053	FPGZQJVBRIFZHQ-UHFFFAOYSA-N	300.362	0.551	0	40	DCAB	
COc1ccnc(N2CCN(C(=O)c3cc(C)n[nH]3)CC2)n1	71819953	AIXYLSQZEQYWKC-UHFFFAOYSA-N	302.338	0.479	0	40	DCAB	
Cc1cc(NC(=O)[C@@H](C)N[C@@H]2CCc3nc(C)nn3C2)on1	72268016	LOQWVOYMFSUCGD-MWLCHTKSSA-N	304.354	0.815	0	40	DCAB	
Cc1cc(CS(=O)(=O)NC[C@@H](C)N2CCOCC2)no1	95394573	UHJDYHVARBOAIM-SNVBAGLBSA-N	303.384	0.123	0	40	DCAB	
C[C@H]1C[C@@H](C(=O)N2CCN(C(=O)c3ccco3)CC2)CC(=O)N1	95468812	LXFNSLNOLZLHKA-NWDGAFQWSA-N	319.361	0.479	0	40	DCAB	
C[C@@H]1CN(C(=O)CN2CCC(N3CCN(C)C3=O)CC2)CCO1	75131499	CCVYHBIOYDPFTK-CYBMUJFWSA-N	324.425	0.066	0	40	DCAB	
COC[C@]1(C(=O)O)[C@H](c2ccc(OC)cc2)[C@@H]1S(C)(=O)=O	218075462	FRWHWVDJRXDYJY-DYEKYZERSA-N	314.359	0.923	0	40	DCAB	
CN1CCN(c2cc(C(=O)NCc3cc[nH]n3)ccn2)CC1	78998888	SDNKKFKPZYNNBP-UHFFFAOYSA-N	300.366	0.487	0	40	DCAB	
O=C1NC[C@@H]2CN(Cc3cc4cc(F)ccc4o3)CCN2C1=O	91865890	QHDHVEOUTAAIIJ-GFCCVEGCSA-N	317.320	0.715	0	40	DCAB	
COCCC(=O)N1CCOC[C@]2(CCN(c3ncccn3)C2)C1	96202349	IBJOGRUHPNHIRV-MRXNPFEDSA-N	320.393	0.568	0	40	DCAB	
O=C([C@H]1CC[C@@H]2[C@@H](CCN2C2CCOCC2)O1)N1CCOCC1	96187246	ANORAVCTGDRUPT-BZUAXINKSA-N	324.421	0.646	0	40	DCAB	
CCOc1ncccc1C(=O)N1CC[C@@H]2NC(=O)CO[C@H]2CC1	257305678	SRACJQHSNUEHNZ-STQMWFEESA-N	319.361	0.600	0	40	DCAB	
CN1[C@@H]2CN(C(=O)c3ncccn3)C[C@@H]3CC[C@H]1[C@](C)(C2)[C@@H]3O	257266425	MCYYUSLHBZUVGK-CGEFAEBTSA-N	316.405	0.782	0	40	DCAB	
O=C(CN1CC[C@@](O)(COc2ccccc2)C1)N1CCOCC1	585271023	DZKMNYQNZIKUTO-KRWDZBQOSA-N	320.389	0.361	0	40	DCAB	
C[C@H](Oc1ccc2c(c1)OCO2)C(=O)N1CC(n2nccn2)C1	888107202	XZPFODQPEHTQRC-JTQLQIEISA-N	316.317	0.858	0	40	DCAB	
CN(C)[C@@H]1COC2(CCN(C(=O)Cn3ccccc3=O)CC2)C1	1565554416	ZJEMHCCQTLLFAS-AWEZNQCLSA-N	319.405	0.560	0	40	DCAB	
O=C(c1csnn1)N1C[C@@H]2OCCN(C[C@H]3CCCO3)[C@@H]2C1	1565551803	KLKNEPNXKOHFLY-RTXFEEFZSA-N	324.406	0.242	0	40	DCAB	
O=C(CN1C[C@H]2CN(c3ncccn3)C[C@H]2C1)N1CCCC1	2055730173	HSVVTLMMHGVRTG-OKILXGFUSA-N	301.394	0.467	0	40	DCAB	
CN(C)Cc1noc2c1C[C@H](NC(=O)c1ccn(C)n1)CC2	2055734561	JQBHQUJYESQURH-SNVBAGLBSA-N	303.366	0.757	0	40	DCAB	
O=C(NCCCO)c1ncn2c1CC[C@H](C(=O)N1CCCC1)C2	2055713381	HUVAMXXQKZFRNO-LBPRGKRZSA-N	320.393	0.180	0	40	DCAB	
NS(=O)(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1	100312837	YPFHKBFGEADHCD-RYUDHWBXSA-N	306.343	0.790	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=O)c2ccc3ccccc3n2)CC1	40476666	CKBOMYFWSBOYAC-UHFFFAOYSA-N	319.386	0.952	0	40	DCAB	
CCCN(CCO)C[C@H](O)COCc1ccc2c(c1)OCO2	46342895	ZGNBFMCYCZXTPI-AWEZNQCLSA-N	311.378	0.997	0	40	DCAB	
CN(Cc1cccnc1)S(=O)(=O)c1cc(C(=O)O)n(C)c1	22160198	ODWSWCFEIYUVKU-UHFFFAOYSA-N	309.347	0.939	0	40	DCAB	
CCC1(CC)NC(=O)N(CC(=O)O[C@H]2C[C@@H](C)OC2=O)C1=O	60891848	RIMUZEBPNCMIFA-BDAKNGLRSA-N	312.322	0.344	0	40	DCAB	
C[C@@H](C(=O)NCCc1ccc(F)cc1)N1CCN(CCO)CC1	22943184	ZZWRGPPDYCTYEJ-AWEZNQCLSA-N	323.412	0.483	0	40	DCAB	
NC(=O)[C@@H]1CCCN(S(=O)(=O)N2CCc3ccccc3C2)C1	105873009	HYBDVBMYMBKPQA-CQSZACIVSA-N	323.418	0.487	0	40	DCAB	
COc1ccc(C)cc1CC(=O)NCC1(C(N)=O)CCOCC1	47931079	OHSAIRLNKGOUMM-UHFFFAOYSA-N	320.389	0.944	0	40	DCAB	
CN(C)C(=O)N1CCN(c2cncc(-n3cccn3)n2)CC1	44975538	OZWDYXPGJOGOGT-UHFFFAOYSA-N	301.354	0.466	0	40	DCAB	
Cc1noc(CCCC(=O)NC[C@H]2CCS(=O)(=O)C2)n1	44939672	NKEHJXPTITZFOD-SNVBAGLBSA-N	301.368	0.252	0	40	DCAB	
O=C(NCc1cccnc1-n1cccn1)[C@H]1CCS(=O)(=O)C1	44918802	YBAIUHOIJLNMLQ-LBPRGKRZSA-N	320.374	0.318	0	40	DCAB	
O=C(NC[C@]1(N2CCOCC2)CCSC1)Nc1cn[nH]c1	44971496	HJFSRRVTAVFUOH-CYBMUJFWSA-N	311.411	0.739	0	40	DCAB	
COc1ccc(S(=O)(=O)NCCC[n+]2cc[nH]c2)cc1C	101370758	BBWKNVVAZTWALO-UHFFFAOYSA-O	310.399	0.988	0	40	DCAB	
CC1CCN(CN2C(=O)N[C@@H](CCS(C)(=O)=O)C2=O)CC1	12914154	CGSWQPUSUBIXDM-NSHDSACASA-N	317.411	0.031	0	40	DCAB	
Cc1cnn(CCC(=O)N2CCC(N3CCNC3=O)CC2)c1	71819987	SBHBJWSQRFHKBL-UHFFFAOYSA-N	305.382	0.598	0	40	DCAB	
CC(C)c1nccn1[C@@H]1CCCN(C(=O)Cn2cnnn2)C1	71870855	HOHLJASZISMTRG-GFCCVEGCSA-N	303.370	0.857	0	40	DCAB	
C[C@H](C(=O)NCCS(C)(=O)=O)N1CCc2ccccc2C1	71897897	LALRCQJUIMFCKH-GFCCVEGCSA-N	310.419	0.594	0	40	DCAB	
[O-][N+]1=C2CCc3nonc3[C@@H]2[C@@H]2CCC[C@@]21N1CCOCC1	19332256	VUVWTFLFMZIMLX-ZBINZKHDSA-N	304.350	0.893	0	40	DCAB	
CN(CCNS(C)(=O)=O)Cc1nc2c(F)cccc2[nH]1	83860938	AYJZEPABSWIDAC-UHFFFAOYSA-N	300.359	0.683	0	40	DCAB	
O=C(NCCO)C1CCN(c2nc(Cl)nc3[nH]cnc23)CC1	9421371	QCHJPTFXXWUCTC-UHFFFAOYSA-N	324.772	0.331	0	40	DCAB	
Cc1cnn([C@H](C)[C@H](C)NCC(=O)N[C@@H]2CCCCNC2=O)c1	69536379	QZDZTZPJYMTXFM-BFHYXJOUSA-N	321.425	0.516	0	40	DCAB	
Cc1n[nH]c(C)c1NC(=O)CN1CCN(C(=O)[C@@H]2C[C@H]2C)CC1	96441466	SEMLPPBECDWGQT-ZWNOBZJWSA-N	319.409	0.765	0	40	DCAB	
CC(C)CNS(=O)(=O)c1ccc(C(=O)NC[C@@H](C)O)cc1	97219077	BPERNATVGFDKGI-LLVKDONJSA-N	314.407	0.732	0	40	DCAB	
O=S(=O)(C1=Cc2ccccc2CC1)N(CCO)CCCO	95433069	NUSGTNLDTSCQPH-UHFFFAOYSA-N	311.403	0.980	0	40	DCAB	
CN1CCC[C@@H]1C(=O)N1CCN(C[C@H](O)CC(F)(F)F)CC1	189567056	HAMFXDSPAHDYNK-VXGBXAGGSA-N	323.359	0.538	0	40	DCAB	
CN1C2(CCC2)COC[C@]1(CO)CN[C@H]1CCN2CCC[C@H]2C1	527751836	CUKDPRLFLCUGPZ-XYJFISCASA-N	323.481	0.819	0	40	DCAB	
O=C(O)[C@@H]1CC(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1	49466457	MFTFISPEYSUOGI-GDBMZVCRSA-N	318.373	0.993	0	40	DCAB	
COCCN1C[C@H]2O[C@H](C[C@@H]2C(=O)NCc2cccnc2)C1	96253315	HVJIGGCNJLODBU-QLFBSQMISA-N	305.378	0.434	0	40	DCAB	
Cc1nnc(N2C[C@@H]3COC[C@@H](C(=O)N4CCCO4)[C@@H]3C2)s1	96038655	VTWJWNGJTAQARN-IJLUTSLNSA-N	324.406	0.709	0	40	DCAB	
O=C1C[C@@]2(CCN(S(=O)(=O)C3CC3)C2)CN1c1cncnc1	96239216	FPTNEZLGOUBNKA-CQSZACIVSA-N	322.390	0.398	0	40	DCAB	
COCc1nn(CC(=O)N2CCc3sccc3C2)c(=O)o1	96469824	NGTKHEVUZFAEMM-UHFFFAOYSA-N	309.347	0.629	0	40	DCAB	
CN1CCN(C(=O)c2noc3c2CCCC3)C[C@H](C(N)=O)C1	257250921	JOOXTLFNRVGVOG-SNVBAGLBSA-N	306.366	0.043	0	40	DCAB	
C[C@@]12N=C3SCC(=O)N3[C@@H](c3ccccc3O1)[C@H]2C(N)=O	252495968	PDWKGIJVEUOTGC-COPLHBTASA-N	303.343	0.883	0	40	DCAB	
O=C1[C@H]2CN(S(=O)(=O)C3CC3)C[C@H]2CN1c1cccnc1	96080701	JHKQIFNHWBAROJ-GWCFXTLKSA-N	307.375	0.468	0	40	DCAB	
O=C(O)c1cnc(C(=O)N2CCC(c3nnc(O)o3)CC2)cn1	564967835	QEHPZAHPEAFKKK-UHFFFAOYSA-N	319.277	0.283	0	40	DCAB	
CNC(=O)/C=C/CNC(=O)[C@@H]1CC(=O)N(c2ccc(C)cc2)C1	575617854	RKUIGSOUVUWNKL-ITDFMYJTSA-N	315.373	0.766	0	40	DCAB	
COCCC(=O)N1CCc2c(O)nc(-c3cnccn3)nc2C1	12327080	YAINIAQDBBZPQV-UHFFFAOYSA-N	315.333	0.560	0	40	DCAB	
COC(=O)[C@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OC)[C@@H]1c1cccnc1	12660826	AIIYGGXNHFQOGB-DVZHBHJUSA-N	321.329	0.467	0	40	DCAB	
CC(C)N1C[C@H]2CN(C(=O)c3cn(C)cn3)CC[C@@H]2OCC1=O	2037985156	ZJBPLHDHQUAUPT-OCCSQVGLSA-N	320.393	0.518	0	40	DCAB	
COCC(=O)N[C@@H]1CCc2onc(C(=O)N3CCCC3)c2C1	2055745783	ZVDXHYIVTRXNHI-SNVBAGLBSA-N	307.350	0.531	0	40	DCAB	
O=c1cccnn1CCCNS(=O)(=O)c1ccccc1F	23241953	RCMHWNJLGLEGOX-UHFFFAOYSA-N	311.338	0.751	0	40	DCAB	
Cc1cc(O[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)nc(C)n1	575610702	XKRFJYGRDQQFSB-GFCCVEGCSA-N	314.411	0.743	0	40	DCAB	
COC(=O)C(C)(C)NC(=O)c1ccc(N2CCNC2=O)cc1	46217591	DAZRBWDMYLHYCN-UHFFFAOYSA-N	305.334	0.898	0	40	DCAB	
O=C(C[C@@H](NC[C@H]1CCCO1)C(=O)O)Nc1ccc(O)cc1	202815	XRBXDCNTCKGLNP-CHWSQXEVSA-N	308.334	0.943	0	40	DCAB	
COc1ccccc1NC(=O)[C@@H](C)Sc1n[nH]c(=O)[nH]c1=O	11990948	GBURDGKZCHFZTF-SSDOTTSWSA-N	322.346	0.586	0	40	DCAB	
Cn1c(=O)[nH]c(=O)c2c1nc(NN)n2Cc1ccccc1Cl	290812	PIYTTXJEUJZVNC-UHFFFAOYSA-N	320.740	0.411	0	40	DCAB	
Cc1ccoc1C(=O)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	52610901	XZRDIFFTOVVMGA-LBPRGKRZSA-N	312.391	0.533	0	40	DCAB	
CCN(CC(=O)N(C)[C@H]1CCS(=O)(=O)C1)Cc1ccco1	42148453	WBFHBAFKLFIXKQ-LBPRGKRZSA-N	314.407	0.747	0	40	DCAB	
CC(C)CN(CCc1nc2ccccc2c(=O)[nH]1)CC(N)=O	54174182	COUVWOQEDMNVKV-UHFFFAOYSA-N	302.378	0.909	0	40	DCAB	
CC(C)(C)C(=O)N1CCC(C(=O)N2CCC[C@H](C(N)=O)C2)CC1	47530765	MKOJMYGOWCNVMK-ZDUSSCGKSA-N	323.437	0.995	0	40	DCAB	
CC(C)=C1N=C2NC(=O)C[C@H](C(=O)NCc3ccccc3)N2N1	10153018	WCBMDPYZTNBDBF-GFCCVEGCSA-N	313.361	0.619	0	40	DCAB	
CCN1CCC[C@H]1CN1C[C@@]23C=C[C@H](O2)[C@@H](C(=O)O)[C@@H]3C1=O	100917999	VFTQFIAOSCQNOF-LVYCXYHQSA-N	306.362	0.337	0	40	DCAB	
C[C@@H]1CCCN(C(=O)CN2C(=O)NC3(CCOCC3)C2=O)C1	57947555	YKLJKWFPCHAPJU-LLVKDONJSA-N	309.366	0.346	0	40	DCAB	
O=C(NC[C@@H]1CCS(=O)(=O)C1)N[C@@H]1c2ccccc2C[C@@H]1O	48286350	QZFRALRSLUQXMT-LEWSCRJBSA-N	324.402	0.379	0	40	DCAB	
CC(C)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCc2ccccc2C1	20465255	SVLFYSPSFFLISH-VSZNYVQBSA-N	320.433	0.532	0	40	DCAB	biogenic,in-vitro
Cc1[nH]ncc1CCCNC(=O)NCC1(C(N)=O)CCOCC1	45539451	BXOCRAUJSMBAPT-UHFFFAOYSA-N	323.397	0.232	0	40	DCAB	
Cc1noc(C)c1C(=O)N1CCC[C@@H](NS(C)(=O)=O)C1	29192784	ADCVAOKVENAPMA-SNVBAGLBSA-N	301.368	0.445	0	40	DCAB	
NS(=O)(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1	12998374	TUYDNDFKBAITEN-UHFFFAOYSA-N	318.420	0.899	0	40	DCAB	
COC(=O)[C@@H]1C[C@@H](O)CN1Cc1nc(-c2ccsc2)no1	71892901	DHTBVOVQJHLWFP-ZJUUUORDSA-N	309.347	0.906	0	40	DCAB	
O=C(Cn1cnnn1)N[C@@H]1CCN(c2ccc(F)cc2F)C1	71883059	JAUXSKAXYAAIFE-SNVBAGLBSA-N	308.292	0.346	0	40	DCAB	
CCN(CC)C(=O)CN1CCCC[C@@H]1C(=O)N1CCOCC1	66893447	AMWRKJFEMHGUKR-CQSZACIVSA-N	311.426	0.568	0	40	DCAB	
O=C(CN1CCN(C(=O)[C@H]2CCCO2)CC1)Nc1nccs1	17066431	MCXPYVXKLXZKGJ-LLVKDONJSA-N	324.406	0.405	0	40	DCAB	
NC(=O)c1cccc(CN2CCO[C@@H](Cn3cccn3)C2)c1	69561439	JKDGRSFQDOHYDJ-OAHLLOKOSA-N	300.362	0.883	0	40	DCAB	
Cc1cnn(C[C@H]2CN(CC(=O)Nc3ccncc3)CCO2)c1	69560256	YQEUKIWXWQOSGC-OAHLLOKOSA-N	315.377	0.926	0	40	DCAB	
COC(=O)C[C@H]1C(=O)NCCN1C(=S)Nc1ccccc1	8691435	GTLPHQUYEJAACF-NSHDSACASA-N	307.375	0.747	0	40	DCAB	
CC(C)c1nc(C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)c[nH]1	69975383	GBVCHUZOYQTESO-ZDUSSCGKSA-N	320.393	0.997	0	40	DCAB	
CC[C@@H](O)CN1CCN(C(=O)CCNc2ncccn2)CC1	69969656	YWHJKDNRFXKETC-CYBMUJFWSA-N	307.398	0.194	0	40	DCAB	
O=C(O)[C@H]1COCCN1C(=O)c1cc(Cl)c2c(c1)OCO2	88373584	GGQKMJLWOLWWGD-SECBINFHSA-N	313.693	0.994	0	40	DCAB	
C[C@@H](NC(=O)[C@H]1CC(=O)N(C)C1)c1nnc2n1CCCCC2	89913878	QSPLIAFZEFRXOK-MNOVXSKESA-N	305.382	0.660	0	40	DCAB	
COc1cc(C[C@H](NS(C)(=O)=O)C(=O)O)cc(OC)c1	547872773	PIPBATNWFPUXLR-NSHDSACASA-N	303.336	0.249	0	40	DCAB	
CC(=O)N1CC(c2nc(C)cc(N3CC[C@@H](N(C)C)C3)n2)C1	72365295	MHPNXAVKMYDJEZ-CQSZACIVSA-N	303.410	0.871	0	40	DCAB	
CCCCN(C)C(=O)CNC1=NS(=O)(=O)c2ccccc21	32909646	FTSNSMBWGDOUSE-UHFFFAOYSA-N	309.391	0.984	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H](Cc2cc(NCCO)ncn2)C1	72364834	GHRQRRJXYYDQDR-LLVKDONJSA-N	314.411	0.095	0	40	DCAB	
CO[C@@H]1C[C@@H](CO)N(C(=O)N[C@H]2CCc3nc(C)ncc3C2)C1	560363989	TUHOREVFHICOCY-MELADBBJSA-N	320.393	0.434	0	40	DCAB	
C[C@@](O)(CNC(=O)C(=O)NC[C@H]1CCCO1)c1cccs1	75155955	WZEZXATZZHFWJL-QMTHXVAHSA-N	312.391	0.367	0	40	DCAB	
COC(=O)CNC(=O)c1ccc(=O)n(-c2ccc(OC)cc2)c1	96192074	AGBJBBATPCLLEI-UHFFFAOYSA-N	316.313	0.749	0	40	DCAB	
COC(=O)[C@@H](C)NC(=O)[C@@H](C)n1nnc2ccccc2c1=O	95479616	POQWJCBBPCZJBR-RKDXNWHRSA-N	304.306	0.030	0	40	DCAB	
COCCNC(=O)[C@@]12CCO[C@@H]1CCN(Cc1cc(C)on1)C2	97953332	HXCQTSSZTQBWOL-GDBMZVCRSA-N	323.393	0.727	0	40	DCAB	
CNC(=O)N1CCN(Cc2cccnc2)C[C@]2(CNC(=O)C2)C1	96238333	ZUQBXFUOQAGXQY-INIZCTEOSA-N	317.393	0.045	0	40	DCAB	
CNC(=O)c1cnn2c([C@@H]3CCCN(C(C)=O)C3)ccnc12	257202446	ALUVNQXAVUJHKR-LLVKDONJSA-N	301.350	0.815	0	40	DCAB	
Cc1c[nH]c([C@H]2COCCN2C(=O)CCc2ccnn2C)n1	257304596	SMIUOTVUMQKWOW-CYBMUJFWSA-N	303.366	0.984	0	40	DCAB	
Cc1c[nH]c([C@@H]2CCN(C(=O)CN3C(=O)NC(C)(C)C3=O)C2)n1	257244331	IKVBEDUAPTWCTC-SNVBAGLBSA-N	319.365	0.364	0	40	DCAB	
CO[C@@H]1COC[C@@H](CNC(=O)CCc2c(C)n[nH]c2C)[C@@H]1O	585287345	YAZGLBBOSYXCLF-KYOSRNDESA-N	311.382	0.098	0	40	DCAB	
C[C@@H](CNC(=O)NCCNc1ccccn1)N1CCOCC1	47500735	IFUYASNJKHRZMS-ZDUSSCGKSA-N	307.398	0.513	0	40	DCAB	
C[C@H](NCC(=O)N1CCOCC1)c1ccc(-n2ccnn2)cc1	97033686	HCGQEEOUFQFXMC-ZDUSSCGKSA-N	315.377	0.777	0	40	DCAB	
CS(=O)(=O)N1CCN([C@@H](C(=O)O)c2ccsc2)CC1	566074912	SRSODEHHMMURJX-SNVBAGLBSA-N	304.393	0.451	0	40	DCAB	
O[C@H]1COC[C@]2(CCC[C@H](NCc3ccccc3)[C@H]2O)C[C@H]1O	1547139882	HBTCITSUTIIKCF-RZFLPCETSA-N	321.417	0.818	0	40	DCAB	
CCN(CC)C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(C)(=O)=O	12602244	LHJVJGDTGHUXKT-MELADBBJSA-N	303.472	0.588	0	40	DCAB	biogenic,in-vitro
O=C(C[C@@H]1CSc2nccc(=O)n21)NCc1ccncc1	12666937	DYIBOAFDXRMKFN-LLVKDONJSA-N	302.359	0.992	0	40	DCAB	
Cn1cc(C(=O)N2CC[C@H](C(=O)NC3CCCC3)C2)ccc1=O	19747772	RARXSVUGMYBWJP-LBPRGKRZSA-N	317.389	0.906	0	40	DCAB	
Cc1ccc2c(c1)N(CC(=O)N1CCC(O)CC1)C(=O)CO2	1362102	JTSGWNXZEONRGZ-UHFFFAOYSA-N	304.346	0.704	0	40	DCAB	
COCC(=O)NC[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1	8986952	ANOBAJQYPMSPJG-JTQLQIEISA-N	306.318	0.531	0	40	DCAB	
COc1nn(C)cc1C(=O)NC1CN(c2nnc(C)s2)C1	1888844339	JABSWYFFFQOVCM-UHFFFAOYSA-N	308.367	0.207	0	40	DCAB	
CNC(=O)NC(=O)CN1CCCN(Cc2cccs2)CC1	30210629	SPPPMNBJQWXKHV-UHFFFAOYSA-N	310.423	0.711	0	40	DCAB	
CCOC(=O)C1=C(C)NC(=O)[C@H](C(N)=O)[C@@H]1c1ccccc1	185567	RHLQQSZYRRFVJE-OLZOCXBDSA-N	302.330	0.839	0	40	DCAB	
O=C(NCCN1CCO[C@H](c2ccccc2)C1)C(=O)NC1CC1	17178587	CRRQVHUVTJARNN-HNNXBMFYSA-N	317.389	0.455	0	40	DCAB	
Cc1[nH]c2nc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)nn2c(=O)c1C	101411645	BAYXKHVUNLXCOL-NXEZZACHSA-N	313.317	0.490	0	40	DCAB	
O=C(NCCc1ccc(-n2cccn2)cc1)c1ccc(=O)[nH]n1	21072501	USNMUBKIIHSRJD-UHFFFAOYSA-N	309.329	0.928	0	40	DCAB	
CCn1c(=O)c(=O)[nH]c2cc(C(=O)NC[C@@H]3CCOC3)ccc21	41376694	ACLNAUYJCRLXNX-JTQLQIEISA-N	317.345	0.476	0	40	DCAB	
C[C@@H](NC(=O)CCn1ccc(=O)[nH]c1=O)[C@@H]1C[C@H]2CC[C@H]1C2	103519288	USKHDVXOKRLKAH-VOAKCMCISA-N	305.378	0.868	0	40	DCAB	
CN1CC[C@@H](NC(=O)Nc2ccc(N3CCOCC3)nc2)C1	54411044	PYEUYWVLYRHHRG-CYBMUJFWSA-N	305.382	0.744	0	40	DCAB	
Cc1cccc(CN2CCN([C@@H]3CS(=O)(=O)C[C@H]3O)CC2)c1	22090866	PLUDNYGWQNDGBG-HZPDHXFCSA-N	324.446	0.271	0	40	DCAB	
COCCNS(=O)(=O)c1ccc(C(=O)NCC2CC2)cc1	24928518	LVWASWOABLQYQF-UHFFFAOYSA-N	312.391	0.751	0	40	DCAB	
Cc1cccc(-n2nnc(C(=O)N3CC[C@H](C(N)=O)C3)c2C)c1	56877261	UTGCVTJIZQBNFO-LBPRGKRZSA-N	313.361	0.832	0	40	DCAB	
Cn1nccc1CN1C[C@H](C(=O)NCC2CC2)[C@H]2OCC[C@H]21	108530410	ONRSXVWPBSPCAH-RRFJBIMHSA-N	304.394	0.536	0	40	DCAB	
C[C@@H]1Cc2ccccc2N1C(=O)Cn1cnnc1[S@@](C)=O	112226652	NERGPRYVRWYBIH-UZJPJQLHSA-N	304.375	0.993	0	40	DCAB	
CNC(=O)c1ccc(S(=O)(=O)N[C@H](C)Cn2cccn2)cc1	45742108	DZGVVUUSIHJRGA-LLVKDONJSA-N	322.390	0.610	0	40	DCAB	
C[C@H]1CN(C[C@H](O)CN2CCc3c(ncn3C)C2)C[C@@H](C)O1	69443451	HKACZSQHNXZJHZ-HZSPNIEDSA-N	308.426	0.248	0	40	DCAB	
CC(=O)N1CSC[C@@H]1C(=O)N1CCC[C@H]1[C@@H]1CCCN1C	69455107	JUOBMIYVMTXKKS-MELADBBJSA-N	311.451	0.993	0	40	DCAB	
CCOc1ccc(S(=O)(=O)NC(=O)[C@@H](C)NC(C)=O)cc1	69525037	YYBJSMWRLGBNMV-SECBINFHSA-N	314.363	0.415	0	40	DCAB	
CC(C)c1nn(C)c(N(C)C)c1CN[C@@H]1CCS(=O)(=O)C1	65478809	NMSSKDDHVKTEMI-LLVKDONJSA-N	314.455	0.886	0	40	DCAB	
C[C@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(N)=O	14244221	WQEJAWWZRKCUCE-YFKPBYRVSA-N	306.727	0.018	0	40	DCAB	
COC(=O)CN(Cc1ccccc1C)C(=O)Cn1cnnn1	66291525	MGVVBFLAXYLRRD-UHFFFAOYSA-N	303.322	0.183	0	40	DCAB	
COc1ccc(OC[C@@H](O)CN[C@@H]2CCc3ncnn3C2)cc1	69741018	KNHYNKPXDLPYTA-OLZOCXBDSA-N	318.377	0.631	0	40	DCAB	
O=C1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCN1	7216331	HBRJJWOJKCUIKC-UHFFFAOYSA-N	308.281	0.826	0	40	DCAB	
CN(C)S(=O)(=O)CCCN1CCC[C@H]1c1cnn(C)c1	71799281	CANZCRXMVDPRNF-ZDUSSCGKSA-N	300.428	0.839	0	40	DCAB	
CC(C)CCS(=O)(=O)CC(=O)N1C[C@@H](C(N)=O)CC[C@H]1C	71829544	BFOGTBWNOFOMDL-NEPJUHHUSA-N	318.439	0.560	0	40	DCAB	
Cc1ccoc1C(=O)NCCS(=O)(=O)N1CCSCC1	71884374	JGIAYEROZFDKOC-UHFFFAOYSA-N	318.420	0.696	0	40	DCAB	
COc1c([C@@H]2CCCN2CCS(C)(=O)=O)c(C)nn1C	72253988	QEEQXYMKBLQNIY-NSHDSACASA-N	301.412	0.919	0	40	DCAB	
COc1ccccc1CNC(=O)CN1CCN2C(=O)NC[C@H]2C1	75105991	DPMVLDBPKIKDNI-ZDUSSCGKSA-N	318.377	0.021	0	40	DCAB	
CCc1nnc(CN2CCc3ccc(S(N)(=O)=O)cc32)o1	72661323	UHSBBAXALZVFTG-UHFFFAOYSA-N	308.363	0.842	0	40	DCAB	
COc1cc(N2CCOCC2)nc(NC(=S)NC2CC2)n1	226002606	CJQUUUXURZSLIX-UHFFFAOYSA-N	309.395	0.771	0	40	DCAB	
CCC(=O)Nc1nnc(S(=O)(=O)NCc2ccco2)s1	223078139	AOIOXDAKIHTXLH-UHFFFAOYSA-N	316.364	0.958	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CN(Cc2ccoc2)C[C@@H]2CCCO[C@@H]21	96065176	GQDYEOSSZMIEBX-MJBXVCDLSA-N	314.407	0.808	0	40	DCAB	
CN(C)c1nccc(N2CCN(C(=O)c3cc[nH]n3)CC2)n1	96416572	OVHCLTVKVYYZEA-UHFFFAOYSA-N	301.354	0.228	0	40	DCAB	
COCCNC(=O)[C@@]12CCO[C@@H]1CCN(Cc1cnn(C)c1)C2	97953330	UUOHUXNZCFRKHY-GDBMZVCRSA-N	322.409	0.164	0	40	DCAB	
CS(=O)(=O)[C@@H]1[C@H](c2ccc(Br)cc2)[C@]1(N)CO	252516106	QCSIBHHRBPDCHR-HBNTYKKESA-N	320.208	0.649	0	40	DCAB	
Cc1cccc2nc(CCNC(=O)N[C@H]3CC(=O)N(C)C3)cn12	645263085	KKCBRZHHTNIPPO-ZDUSSCGKSA-N	315.377	0.715	0	40	DCAB	
CC1CCN(S(=O)(=O)N[C@H](C(N)=O)c2ccccc2)CC1	44324978	IOUZOZGJTQVDLV-ZDUSSCGKSA-N	311.407	0.779	0	40	DCAB	
Cc1ccoc1C(=O)N1CC2(C1)CN(C)[C@H](C(=O)N(C)C)CO2	585094416	HGDGUKSDWCDFAH-LBPRGKRZSA-N	321.377	0.201	0	40	DCAB	
COCC(=O)N1CCn2cc(CC(=O)NC3CCC3)nc2[C@@H]1C	585098702	XPOPSSMEZNFYRD-NSHDSACASA-N	320.393	0.644	0	40	DCAB	
Cn1ccc(CSc2nnc(C3CC3)n2CC(N)=O)cc1=O	53740488	SKXLFELLNKGKGE-UHFFFAOYSA-N	319.390	0.632	0	40	DCAB	
Cc1noc(C)c1CNC(=O)[C@@H]1CCc2nn(C)c(=O)cc2C1	238860570	KOLVPGYVBPMRDA-LLVKDONJSA-N	316.361	0.806	0	40	DCAB	
O=C(CN1CCO[C@@H](C(=O)NC2CC2)C1)Nc1ccc(F)cc1	1888928780	AXONHCNFJJMCKJ-CQSZACIVSA-N	321.352	0.744	0	40	DCAB	
COc1cc(OC)nc(N2CCN(c3cnsn3)CC2)n1	1889098682	PLKKSHXMLPUXLV-UHFFFAOYSA-N	308.367	0.672	0	40	DCAB	
Cc1cc(N2C[C@H]3CN(S(=O)(=O)C4CC4)C[C@H]3C2)ncn1	1776009919	ZCOOJTUFCUIHMS-TXEJJXNPSA-N	308.407	0.645	0	40	DCAB	
O=C(NCc1ccc(F)cc1F)[C@@H]1C[C@]2(CNCCO2)CO1	2056226245	NUKYBNXMZKNYTE-ZFWWWQNUSA-N	312.316	0.729	0	40	DCAB	
CN(C)c1ccc(N2CCN([C@@H]3CCCC[C@H]3O)CC2)nn1	2087121393	HVFRPDBPHFTLTN-ZIAGYGMSSA-N	305.426	0.968	0	40	DCAB	
CCN=c1nc(N2CCN(Cc3nnc(C)o3)CC2)cc(C)[nH]1	2087126980	AAEJZMWSEBIGOZ-UHFFFAOYSA-N	317.397	0.652	0	40	DCAB	
COc1ccccc1NC(=O)CSc1nncc(=O)n1N	4338110	DWGKTEAZSPIGPB-UHFFFAOYSA-N	307.335	0.092	0	40	DCAB	
CCOCC(=O)N[C@H]1CCc2onc(C(=O)N3CCCC3)c2C1	2055745481	CNAMYQDAXQPBKX-NSHDSACASA-N	321.377	0.921	0	40	DCAB	
COc1ccccc1CNC(=O)C(=O)NCCn1ccnc1C	38718149	MLDDBPBDCQYOQF-UHFFFAOYSA-N	316.361	0.633	0	40	DCAB	
O=C(C[C@H]1SC[C@H](C(=O)O)NC1=O)NCc1ccccc1	818407	VLPIZFYSXRGAQN-GHMZBOCLSA-N	308.359	0.378	0	40	DCAB	
C[C@H]1CN(C(=O)c2ccc(CS(C)(=O)=O)o2)C[C@@H]1N(C)C	76051576	CKVKLNVMZDNPPO-JQWIXIFHSA-N	314.407	0.846	0	40	DCAB	
CC(C)c1n[nH]c([C@H]2CN(C(=O)c3cnccn3)CCO2)n1	78889348	HCJKDNYHUGNFTH-LLVKDONJSA-N	302.338	0.932	0	40	DCAB	
CCCOC(=O)N[C@H]1[C@H](NC(=O)OCCC)N(C)C(=O)N1C	2278653	FWSWMSADSURGNY-NXEZZACHSA-N	316.358	0.908	0	40	DCAB	
CC(C)NC(=O)NC(=O)[C@H](C)Nc1ccc2[nH]c(=O)[nH]c2c1	52774038	FQKUDENHALUURL-QMMMGPOBSA-N	305.338	0.891	0	40	DCAB	
CCNC(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1	8269944	DKDZJAQQZDTMCQ-GFCCVEGCSA-N	312.391	0.894	0	40	DCAB	
Cc1nc(N2CCC(N3CCNC3=O)CC2)c2cnn(C)c2n1	54123667	CMUPKQHGKAHQON-UHFFFAOYSA-N	315.381	0.666	0	40	DCAB	
O=C(Cn1cccnc1=O)Nc1cccc(N2CCOC2=O)c1	24985462	ZEOZRQADDCTNDD-UHFFFAOYSA-N	314.301	0.839	0	40	DCAB	
CN(C(=O)COc1ccc(F)cc1F)[C@@H]1CCS(=O)(=O)C1	44869155	XWFWPWWFLJNIJO-SNVBAGLBSA-N	319.329	0.989	0	40	DCAB	
Cc1ccccc1-c1noc(=O)n1CC(=O)N1CCNC1=O	58281474	IMKMBDWWHTYCGR-UHFFFAOYSA-N	302.290	0.364	0	40	DCAB	
Cn1nccc1C1CCN(Cc2cc(=O)n(C)c(=O)n2C)CC1	58305275	TYATUGBKBKYZJT-UHFFFAOYSA-N	317.393	0.197	0	40	DCAB	
Cc1ccc(C(=O)OCc2cc(=O)n(C)c(=O)n2C)cc1F	58470813	XDPAHXKSUMSDLL-UHFFFAOYSA-N	306.293	0.889	0	40	DCAB	
CCOC(=O)C1CCN(C(=O)c2ccc(C(N)=O)cn2)CC1	58429743	OWHAMJCXMRSCSQ-UHFFFAOYSA-N	305.334	0.596	0	40	DCAB	
Cc1cc(CCC(=O)O)nc([C@H]2CCCN2S(C)(=O)=O)n1	72344324	FPCQUOWYXMMFOW-LLVKDONJSA-N	313.379	0.899	0	40	DCAB	
CC(C)Sc1ncccc1C(=O)NCCCS(N)(=O)=O	49342225	BWFZXVDBNAJXQA-UHFFFAOYSA-N	317.436	0.991	0	40	DCAB	
CCO[P@](=O)(O)[C@@](O)(Cc1cccnc1)P(=O)(O)O	65748699	NAZAWNBBFXHEFK-SECBINFHSA-N	311.167	0.670	0	40	DCAB	in-vitro
CC[C@H](O)CN1CCN(C(=O)CN2CCCCCC2=O)CC1	70016669	GJDMPACCIGYAOZ-AWEZNQCLSA-N	311.426	0.304	0	40	DCAB	
CC[C@@H](C)NC(=O)CN1NS(=O)(=O)c2ccccc2C1=O	9690290	OXFWXQQSXSQBHW-SECBINFHSA-N	311.363	0.250	0	40	DCAB	
O=c1[nH]c(=O)n(CCS(=O)(=O)c2ccccc2)cc1Cl	72914766	SVKULRAAWANWSW-UHFFFAOYSA-N	314.750	0.664	0	40	DCAB	
CS(=O)(=O)NCCN1CC[C@H]2[C@H](CCCN2C2CC2)C1	95432369	BGPPRHXOMFBJTR-OCCSQVGLSA-N	301.456	0.484	0	40	DCAB	
O=C([C@@H]1CCO1)N1CCC(NS(=O)(=O)c2ccccc2)CC1	95445110	ZHJSPUIAWFGETP-AWEZNQCLSA-N	324.402	0.745	0	40	DCAB	
CC(C)(C)OC(=O)[C@](C)(O)CNC(=O)NCC(F)(F)F	95943930	SKNBWSDJMGTWFO-SNVBAGLBSA-N	300.277	0.941	0	40	DCAB	
COC(=O)[C@](C)(O)CNC(=O)CCn1c(=O)oc2ccccc21	95942122	RHYBRNLSKNCMBE-OAHLLOKOSA-N	322.317	0.025	0	40	DCAB	
CNC(=O)[C@H]1CCCN(C(=O)Cn2cnc3c2CCCC3)C1	95993015	LLJIAUMZQQAVNA-LBPRGKRZSA-N	304.394	0.747	0	40	DCAB	
Cc1c(I)c(N)nn1CC(=O)N(C)C	72339495	WYXLNUINUHFEAD-UHFFFAOYSA-N	308.123	0.467	0	40	DCAB	
O=C(NCCCc1ccccc1)C(=O)NCCN1CCOCC1	38717981	RQIDRLOIVFLBFU-UHFFFAOYSA-N	319.405	0.184	0	40	DCAB	
CC[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)O	35085843	VASAUCRLSXSMBH-SNVBAGLBSA-N	315.347	0.989	0	40	DCAB	
O=C(NC1CC1)[C@@H](O)C1CCN(c2ncnc3[nH]ccc23)CC1	562943139	XTIQQAWVPPQYKV-ZDUSSCGKSA-N	315.377	0.814	0	40	DCAB	
CCOC[C@@H]1CN(C(=O)Nc2cnc(N(C)C)nc2)CCO1	529027180	BNXWTYHMNPHNPU-LBPRGKRZSA-N	309.370	0.812	0	40	DCAB	
CN1C(=O)COc2ccc(S(=O)(=O)Nc3cnn(C)c3)cc21	227161781	HJULQHOSGXXBNP-UHFFFAOYSA-N	322.346	0.576	0	40	DCAB	
CCN1CCN([C@H]2CCN(C(=O)[C@H](N)c3ccccc3)C2)CC1	195554223	ADFRPVMCGVUQIV-DLBZAZTESA-N	316.449	0.925	0	40	DCAB	
CCS(=O)(=O)NCC(=O)N[C@@]1(C)CCc2ccccc2C1	96485403	LDBJFZJMFNVPOE-HNNXBMFYSA-N	310.419	0.990	0	40	DCAB	
Cc1cc(CN2C[C@@H]3COC[C@]3(C(=O)NCC3CC3)C2)no1	96110024	YRJBABFZYCQCMK-CZUORRHYSA-N	305.378	0.958	0	40	DCAB	
O=C(CCO)N1CCO[C@@H]2C[C@H](COc3ccccn3)C[C@H]21	96250542	LPCDDLOHFBWPQV-MGPQQGTHSA-N	306.362	0.849	0	40	DCAB	
C[C@H]1c2ncc(Cn3cncn3)n2CCN1C(=O)c1cnccn1	96062105	SXOVPIPWNYXEJY-NSHDSACASA-N	324.348	0.530	0	40	DCAB	
CN1C[C@@H](C(=O)Nc2nc(Cc3ccc(F)cc3)n[nH]2)CC1=O	95476374	CKHILHNBLHVEMO-JTQLQIEISA-N	317.324	0.951	0	40	DCAB	
O=S1(=O)CC[C@H](S(=O)(=O)NC[C@H]2C[C@H]3CC[C@H]2C3)C1	247335197	QHNPELMWPSIRPC-YFKTTZPYSA-N	307.437	0.529	0	40	DCAB	
CCN(C[C@]1(C)Cc2c(N)nc(N)nc2O1)C(=O)CCC(=O)O	257237352	HGBUCCMBUPCQQN-AWEZNQCLSA-N	323.353	0.048	0	40	DCAB	
Cc1cc(N)cc([C@@H]2CN(C(=O)CN3CCCC3)CCO2)n1	257319195	VRFGVYITEOBABA-HNNXBMFYSA-N	304.394	0.968	0	40	DCAB	
CCN(C(=O)c1ccc2ncccc2c1)[C@@H]1COC[C@@H](O)[C@H]1O	585287230	VCYSDHHNYUAITQ-OAGGEKHMSA-N	316.357	0.818	0	40	DCAB	
CNC(=O)CC[C@@]1(OC)CCCN(C(=O)c2ccc(O)nc2)C1	585277589	NGMUOAOZVLEYIM-INIZCTEOSA-N	321.377	0.935	0	40	DCAB	
C[C@H]1CCCN(S(=O)(=O)N[C@H](C)CN2CCOCC2)C1	106562646	QTOYWAZGNHJULI-QWHCGFSZSA-N	305.444	0.273	0	40	DCAB	
O[C@H]1CO[C@H](Cn2cc(C3CC3)nn2)[C@@H]1NCc1ccncc1	1549160817	HUDMARFYOLDRSM-ARFHVFGLSA-N	315.377	0.469	0	40	DCAB	
O=C(/C=C/c1cccc(Br)c1)NC[C@H](O)CO	1605866	YJVWNLQLTQRMHA-ZWNMCFTASA-N	300.152	0.932	0	40	DCAB	
O=C(c1cnc(O)[nH]1)N1CCN(c2ccc(C3CC3)nn2)CC1	575609352	WKUAGKYHVYZYTM-UHFFFAOYSA-N	314.349	0.745	0	40	DCAB	
CN1CCCC[C@@]2(CN(C(=O)c3nccs3)CCO2)C1=O	2037984863	PZQCOBGLOIHANZ-CQSZACIVSA-N	309.391	0.997	0	40	DCAB	
CC1(C)C[C@@H]1C(=O)N1C[C@@H]2OCCN(c3ncccn3)[C@H]2C1	2056225436	WNNOPPYOROILCZ-AGIUHOORSA-N	302.378	0.939	0	40	DCAB	
COCCN1CCC[C@@]12CCCN(C(=O)c1ncn(C)n1)C2	1565549600	VIUQPIBUEWWERS-OAHLLOKOSA-N	307.398	0.532	0	40	DCAB	
CS(=O)(=O)N1C[C@@H]2CCN(C(=O)CCc3ccc[nH]3)[C@@H]2C1	1565552910	CRVKNVXTFWVABO-WCQYABFASA-N	311.407	0.440	0	40	DCAB	
NS(=O)(=O)CCCNC(=O)[C@@H]1C[C@H]1c1c(F)cccc1F	76016656	CCRRKDXFGPPJFB-RKDXNWHRSA-N	318.345	0.863	0	40	DCAB	
Cc1cnn(CC(=O)NC[C@H](O)COc2ccc(F)cc2)c1	77613453	YELRLOVFNZDYGD-ZDUSSCGKSA-N	307.325	0.887	0	40	DCAB	
O=C(CCNc1ncccn1)NCc1cccnc1-n1cncn1	53187842	GLGIGLIXWWEAMJ-UHFFFAOYSA-N	324.348	0.571	0	40	DCAB	
Cc1cc(C(F)(F)F)nn1CC(=O)NN1CCN(C)CC1	4907235	ILVAVFGARYBYFB-UHFFFAOYSA-N	305.304	0.489	0	40	DCAB	
O=C(NCCNc1ncccn1)N[C@@H]1CCN2CCCC[C@H]12	47058367	QIFFUTJUNREIHS-CHWSQXEVSA-N	304.398	0.815	0	40	DCAB	
NC(=O)CN1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1	53944383	NTRXZJVEYDEKJV-UHFFFAOYSA-N	305.422	0.832	0	40	DCAB	
Cc1cccc(C(=O)NC[C@H]([C@@H]2CCOC2)N2CCOCC2)n1	42394930	YTJGJEVGDSNWBM-GDBMZVCRSA-N	319.405	0.857	0	40	DCAB	
COc1ccc(OC)c(CC(=O)N2CCn3cnnc3C2)c1	105840743	OSDRXDRPCQMTEF-UHFFFAOYSA-N	302.334	0.880	0	40	DCAB	
COc1cccc(CNC(=O)CN2CCO[C@H](CN(C)C)C2)c1	72267639	NNQDGYICLNKPBT-MRXNPFEDSA-N	321.421	0.574	0	40	DCAB	
CNS(=O)(=O)c1cccc(C(=O)NCc2cccnc2)c1	28200679	VZYVKCAKLNPOFW-UHFFFAOYSA-N	305.359	0.920	0	40	DCAB	
CCNC(=O)NC(=O)[C@H](C)NC[C@@H]1COc2ccccc2O1	58123477	IYACIWIUSQADGQ-WDEREUQCSA-N	307.350	0.650	0	40	DCAB	
COc1ccc(F)cc1S(=O)(=O)NCCC[n+]1cc[nH]c1	101370764	HJUVGABASQWXDJ-UHFFFAOYSA-O	314.362	0.819	0	40	DCAB	
Cn1cc(CCNC(=O)N2CCN(c3ccncc3)CC2)cn1	44971177	GNEGDIZOTKQRIY-UHFFFAOYSA-N	314.393	0.889	0	40	DCAB	
COC(=O)c1ccc(OCC(=O)N2CCNC2=O)c(OC)c1	12772539	NLPHQHLXNGKFLL-UHFFFAOYSA-N	308.290	0.412	0	40	DCAB	
COCCn1nc(C(=O)NCCc2ccccn2)ccc1=O	48309096	QJJUZLQLSDIYAW-UHFFFAOYSA-N	302.334	0.257	0	40	DCAB	
CNC(=O)Cc1csc(NC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)n1	71285499	OKXVPTMQZOXUCH-DTWKUNHWSA-N	311.363	0.727	0	40	DCAB	
CN(C)c1ccc(C(=O)OCCNC(=O)c2ccncc2)nn1	65542700	AVZWHJQZIWGSLB-UHFFFAOYSA-N	315.333	0.524	0	40	DCAB	
Cc1nc(C)c(C(=O)N2CCC3(CC2)NC(=O)NC3=O)s1	71793467	JPMRKAIFSLPDJD-UHFFFAOYSA-N	308.363	0.574	0	40	DCAB	
CC(C)C(=O)N[C@@H]1CCCN(C(=O)C(=O)Nc2cccnc2)C1	69329571	RTSCLPAQPSDLFL-CYBMUJFWSA-N	318.377	0.783	0	40	DCAB	
CCCNC(=O)NC(=O)CNc1cc(C(N)=O)cc(F)c1C	69817153	WSEMXRVUJFRDKH-UHFFFAOYSA-N	310.329	0.881	0	40	DCAB	
CCOCCN1CCN([C@@H](C)C(=O)Nc2ncccn2)C[C@@H]1C	69841362	KJXCXLCFZDPXLE-KBPBESRZSA-N	321.425	0.846	0	40	DCAB	
CCO[C@@H]1C[C@H]1C(=O)N1CCN(c2nccc(OC)n2)CC1	71819949	LIVXEFXIURBVLD-VXGBXAGGSA-N	306.366	0.559	0	40	DCAB	
CS(=O)(=O)c1ccc([C@@H](O)CN2CCn3ccnc3C2)cc1	97201581	OCKKPENVVORTFA-AWEZNQCLSA-N	321.402	0.836	0	40	DCAB	
C[C@@H]1CN(C(=O)CN2CCC(c3cnn(C)c3)CC2)CCO1	97203221	RWAKILMLOIBQBF-CYBMUJFWSA-N	306.410	0.847	0	40	DCAB	
CCO[C@@H]1C[C@@H](O)C12CCN(c1nccn3cnnc13)CC2	95404357	RROWUFNPGAOMKT-VXGBXAGGSA-N	303.366	0.881	0	40	DCAB	
CNc1nccnc1[C@@H]1CCCN1S(=O)(=O)c1cn(C)cn1	72364489	WCWYBILHNIRYAQ-JTQLQIEISA-N	322.394	0.778	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCC(c3cncn3C)CC2)c1	72364467	ZXRNXFAVPHYCNQ-UHFFFAOYSA-N	309.395	0.722	0	40	DCAB	
O=C(CNC(=O)c1ccccc1Cl)N[C@@H]1CCCCNC1=O	40554382	WDZUYADDXWPFEZ-GFCCVEGCSA-N	323.780	0.855	0	40	DCAB	
O=C(NCc1nnnn1CC1CC1)N1CCC[C@H]1[C@@H]1CCCO1	567481150	CBGHCJANNGFMSZ-STQMWFEESA-N	320.397	0.936	0	40	DCAB	
CCOC(=O)[C@H]1C[C@@H](C)[C@@](C(=O)OCC)(S(C)(=O)=O)C1	96532494	MLIARCXZWDZMAL-NRUUGDAUSA-N	306.380	0.942	0	40	DCAB	
CCOCC(=O)N1CCCn2c(nnc2Cn2cccc2)C1	96259652	VRQFKUDLPYVKLO-UHFFFAOYSA-N	303.366	0.897	0	40	DCAB	
CCS(=O)(=O)N1CCn2c(CNC(=O)C3CC3)cnc2C1	96061940	ZMCLTHMJJBQFQP-UHFFFAOYSA-N	312.395	0.075	0	40	DCAB	
CC(=O)N1Cc2nccn2C[C@@H](CNC(=O)c2cnccn2)C1	96188679	YIHNDQXYEZFGHJ-GFCCVEGCSA-N	314.349	0.081	0	40	DCAB	
COCCNC(=O)[C@@H]1CN(Cc2cc(C)on2)Cc2ccnn21	247878592	BFZAKLZWKWPAHP-AWEZNQCLSA-N	319.365	0.499	0	40	DCAB	
Cc1cn(C)c([C@@H]2CCN(S(=O)(=O)c3cn(C)nc3C)C2)n1	257328675	XGQZRBYHWBDUBA-GFCCVEGCSA-N	323.422	0.949	0	40	DCAB	
CCOCC(=O)N[C@@H]1CCCC[C@@H](N2CCOCC2)[C@@H]1O	257210201	BTQDIQSAMBMNHO-UMVBOHGHSA-N	300.399	0.143	0	40	DCAB	
CNC(=O)[C@@]1(CCCc2cccnc2)CCCN1CC(N)=O	257316765	VGXAEOVYWJJJIN-MRXNPFEDSA-N	304.394	0.470	0	40	DCAB	
CN1CCN(C(=O)CCc2ccccc2F)C[C@H](C(N)=O)C1	257334786	YHJYNLVVSOGJCX-CYBMUJFWSA-N	307.369	0.634	0	40	DCAB	
CC(C)n1nccc1C(=O)N1CC[C@](O)(CN2CCOCC2)C1	257293236	QORLMWVIHVVNHK-INIZCTEOSA-N	322.409	0.373	0	40	DCAB	
CNC(=O)C[C@@H]1CN(C(=O)c2cnc(C(C)(C)C)nc2)C[C@@H]1O	585279840	ZQDZKOJSWMDIRJ-PWSUYJOCSA-N	320.393	0.343	0	40	DCAB	
CN(C(=O)COc1cccc(F)c1)[C@@H]1CC[C@@H](C(N)=O)[C@@H]1O	585280131	AYOZLFOGZOXQIW-BZPMIXESSA-N	310.325	0.288	0	40	DCAB	
Cc1cccnc1CN1CCOC[C@@](O)(CC(=O)N(C)C)C1	585278802	GOWBVXFXOMPCSZ-MRXNPFEDSA-N	307.394	0.432	0	40	DCAB	
CN(CC(=O)Nc1ccc(-n2cccn2)nc1)S(C)(=O)=O	46196841	IKPFXLKDGZKEOO-UHFFFAOYSA-N	309.351	0.097	0	40	DCAB	
CS(=O)(=O)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1	585501436	FATSXLVUZAIOEC-UHFFFAOYSA-N	311.407	0.404	0	40	DCAB	
COC(=O)C(=O)CC(=O)CCn1ncc(Cl)c(Cl)c1=O	5502763	RPYPTKBZFYTABK-UHFFFAOYSA-N	321.116	0.642	0	40	DCAB	
O=C(NC1CCCC1)[C@@H]1CN(C(=O)Cn2cccn2)CCO1	19747756	FWULBMKAXSPLOQ-ZDUSSCGKSA-N	306.366	0.169	0	40	DCAB	
CC(C)Cn1ccc(C(=O)N[C@H]2CCN([C@H]3CCNC3=O)C2)n1	1014601576	JWMVNWKATMLBRP-JSGCOSHPSA-N	319.409	0.232	0	40	DCAB	
CC(=O)Nc1cnn([C@H]2CCN(C(=O)N3CCN(C)CC3)C2)c1	1888853556	CHEBZUQOKMTQLQ-AWEZNQCLSA-N	320.397	0.456	0	40	DCAB	
Cn1cccc(C(=O)NCCCc2cnc3ncnn3c2)c1=O	238887008	QDVRKDRUMZUZML-UHFFFAOYSA-N	312.333	0.186	0	40	DCAB	
COCCCNS(=O)(=O)c1ccc(OC)c(C(=O)O)c1	36926663	SCVSUJRTDFHSOR-UHFFFAOYSA-N	303.336	0.708	0	40	DCAB	
Cc1cnc(C(=O)N2CCO[C@]3(CCCCN(C)C3=O)C2)cn1	2037985164	ZQUFUYZEVITIDV-MRXNPFEDSA-N	318.377	0.639	0	40	DCAB	
Cc1noc(C)c1C(=O)N1CC[C@H]2CN(S(C)(=O)=O)C[C@H]21	1565542148	WJYQJUXPGNGZST-WDEREUQCSA-N	313.379	0.397	0	40	DCAB	
O=C(NN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C12CC2)c1cccnc1	4462350	YGHPXWCLUHMOKS-RNJOBUHISA-N	309.325	0.924	0	40	DCAB	
COc1ccc(CCNC(=O)Cn2nc(C)ccc2=O)cc1	44394466	NGUYTUURGDYPNJ-UHFFFAOYSA-N	301.346	0.919	0	40	DCAB	
Cc1c(C)n(CCO)c2ncnc(NCCN3CCOCC3)c12	20567289	MAUXXJFZYUXNFI-UHFFFAOYSA-N	319.409	0.785	0	40	DCAB	
Cn1cc(Cl)cc1C(=O)N1CCC2(CC1)NC(=O)NC2=O	21475106	FDOCCTWZRQDFNS-UHFFFAOYSA-N	310.741	0.493	0	40	DCAB	
CC(C)N1C[C@@H](C(=O)NCC(C)(C)N2CCOCC2)CC1=O	32816101	QBQJDRXODGHQLG-ZDUSSCGKSA-N	311.426	0.470	0	40	DCAB	
O=C1COc2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2N1	41237499	BWQOZCRSFSVIKJ-VIFPVBQESA-N	312.347	0.475	0	40	DCAB	
CCc1nc(CS(=O)(=O)[C@@H](C)C(=O)NCCOC)cs1	32929958	JIMKTODVOQVQRI-VIFPVBQESA-N	320.436	0.771	0	40	DCAB	
NC(=O)N1CCC[C@@H](C(=O)Nc2ccc(-n3cccn3)nc2)C1	32965956	WGLNUCPDYHRJOK-LLVKDONJSA-N	314.349	0.997	0	40	DCAB	
CC[C@H](C)[C@H](NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(N)=O	4186360	WAEYXZUGCLXKFI-AEJSXWLSSA-N	301.387	0.916	0	40	DCAB	
O=C(CSc1nc2c(c(=O)[nH]1)CCCC2)N1CCOCC1	12176700	QVRMNGJAPFQFQV-UHFFFAOYSA-N	309.391	0.600	0	40	DCAB	
COC(=O)COC(=O)c1ccc(-n2nnnc2SC)cc1	540166	PZSFVUHKNFAVQY-UHFFFAOYSA-N	308.319	0.714	0	40	DCAB	
CC(C)(CNC(=O)Cn1nnc2ccccc21)N1CCOCC1	41797129	SMQUYVCEHFHOHB-UHFFFAOYSA-N	317.393	0.658	0	40	DCAB	
CCNC(=O)[C@@H](C)NS(=O)(=O)c1cc(C)ccc1OC	7689807	ROFYLBGKLNLZAQ-SNVBAGLBSA-N	300.380	0.807	0	40	DCAB	
C[C@@]1(c2ccc(C(F)(F)F)cc2)NC(=O)N(CC(N)=O)C1=O	47360489	NIDDVQPYJVTKDB-LBPRGKRZSA-N	315.251	0.958	0	40	DCAB	
Cc1ccc(-n2nnnc2N2CCN(S(C)(=O)=O)CC2)cc1	54044917	YAVWZEUUFLNZRH-UHFFFAOYSA-N	322.394	0.052	0	40	DCAB	
NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1c1nn2c(=O)ccnc2s1	106179977	JKWXXCOEQMSREW-UTLUCORTSA-N	319.390	0.774	0	40	DCAB	
O=C(NCCNC(=O)C1CC1)c1cccc(N2CCNC2=O)c1	44835324	POXHEKPTKRXFSF-UHFFFAOYSA-N	316.361	0.472	0	40	DCAB	
C[C@H](NC(=O)CSc1n[nH]c(=O)[nH]c1=O)[C@@H]1C[C@H]2CC[C@H]1C2	102181515	QYRXYOSFSMCGSU-XKNYDFJKSA-N	324.406	0.491	0	40	DCAB	
CN(Cc1cnn(C)c1)C(=O)Cc1ccc(-n2cnnn2)cc1	28538749	WEQNEQGDQTUPJZ-UHFFFAOYSA-N	311.349	0.597	0	40	DCAB	
O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)NCCc1ccccn1	28700405	ITDWLNYRIYQKJI-ZIAGYGMSSA-N	313.357	0.692	0	40	DCAB	
CN1CCCC[C@@H]1C(=O)NCc1ccc(-c2nnn[nH]2)cc1	95399368	LBRNRTRRAUCHFX-CYBMUJFWSA-N	300.366	0.967	0	40	DCAB	
CC(=O)N[C@H]1CCCN(C(=O)NCCNc2cnccn2)C1	65621949	VHPKMUSGKTUVOW-LBPRGKRZSA-N	306.370	0.199	0	40	DCAB	
CC(C)CN1C[C@H](C(=O)N2Cc3cnn(CCO)c3C2)CC1=O	67513567	OVRHLOYFPIFZAQ-GFCCVEGCSA-N	320.393	0.222	0	40	DCAB	
CCCn1c(N)c(C(=O)CN2CCCCCC2)c(=O)n(C)c1=O	16442765	PKOSBHWVMHFGNX-UHFFFAOYSA-N	322.409	0.598	0	40	DCAB	
CCc1nnc2n1CCN(C(=O)[C@@H](C)OC[C@H]1CCCO1)C2	69485228	JNAAELHIZMEKNO-VXGBXAGGSA-N	308.382	0.767	0	40	DCAB	
CC(C)Oc1ccc(C(=O)N2CCCN(CC(N)=O)CC2)cn1	71829290	JHRXBEHSTIIKKW-UHFFFAOYSA-N	320.393	0.502	0	40	DCAB	
C[C@@H](O)CN1CCN(CC(=O)N(C)Cc2ccco2)C[C@H]1C	71877533	FUTGUFYFYRNJHP-ZIAGYGMSSA-N	309.410	0.625	0	40	DCAB	
Cn1cc(N2CC[C@@H](NS(=O)(=O)c3ccccc3)C2)cn1	71910791	GEAOGUXVPUBULA-GFCCVEGCSA-N	306.391	0.977	0	40	DCAB	
COc1ccc(NC(=O)C(=O)NC2CCN(CCO)CC2)cc1	95400104	XXLMZASDSVVJCK-UHFFFAOYSA-N	321.377	0.207	0	40	DCAB	
Cc1nnc2ccc(N3CCN(S(=O)(=O)C4CC4)CC3)nn12	95454389	AFMAHMIMRCIIAE-UHFFFAOYSA-N	322.394	0.047	0	40	DCAB	
CN(C)S(=O)(=O)/C=C/c1ccc(S(=O)(=O)N(C)C)cc1	68755429	MVYUHWBCNVAUKN-MDZDMXLPSA-N	318.420	0.799	0	40	DCAB	
Cn1cnc2cc(S(=O)(=O)N[C@@H]3C=C[C@H](C(=O)O)C3)ccc21	548269019	LLVSHOOJJHNRFO-VHSXEESVSA-N	321.358	0.881	0	40	DCAB	
CCOC(=O)CN1C(=O)[C@@H]2C[C@@H](O)CN2C(=O)c2ccccc21	36575579	PCXIUDUAIJGXIX-MFKMUULPSA-N	318.329	0.172	0	40	DCAB	
CCOC1CN(C(=O)N[C@@H]2CCC(=O)N[C@@H]2[C@@H]2CCCO2)C1	563063091	HZEMGCHFQWNLQY-DYEKYZERSA-N	311.382	0.243	0	40	DCAB	
CCOC(=O)[C@]1(C)N[C@H](c2cccs2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	231645119	NPGQAVBZJYQQNO-UYUMYWFVSA-N	322.386	0.945	0	40	DCAB	
CCS(=O)(=O)N1CCC[C@@]2(CCN(c3cncnc3)C2=O)C1	96048731	BBEXFTJZPNMCHW-CQSZACIVSA-N	324.406	0.645	0	40	DCAB	
COCC(=O)N1CCOC[C@@]2(CCN(Cc3nccn3C)C2)C1	96202083	CYVMJMKYAPACDX-MRXNPFEDSA-N	322.409	0.117	0	40	DCAB	
O=C(NC[C@@H]1Cn2nnc(-c3ccoc3)c2CO1)[C@H]1CCOC1	96199214	KDCYHGMPLJVKTL-NWDGAFQWSA-N	318.333	0.590	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(=O)Cc2cccs2)Cc2ccnn21	247957620	PFTCJQCPLNQDPS-LBPRGKRZSA-N	304.375	0.817	0	40	DCAB	
CN[C@H]1CC2(CCN(C(=O)c3cnco3)CC2)OC[C@]1(C)O	257307274	SXYXDNTYIVCKNT-JSGCOSHPSA-N	309.366	0.409	0	40	DCAB	
Cc1nc(O)cc([C@H]2COCCN2C(=O)C2CCOCC2)n1	257342699	ZPTUQNWOUSINOH-CYBMUJFWSA-N	307.350	0.817	0	40	DCAB	
C[C@H](C(=O)N(C)CC(=O)N1CCC(C(=O)O)CC1)n1cccn1	262499390	HVEIFIFJXTUDTN-LLVKDONJSA-N	322.365	0.226	0	40	DCAB	
Cc1ccc(OC[C@@]2(O)COCCN(C(=O)CN(C)C)C2)cc1	585269036	ILVGAGSAMHEWSR-KRWDZBQOSA-N	322.405	0.525	0	40	DCAB	
Cn1cnc(S(=O)(=O)NCc2nn(C)c3c2CCCC3)c1	96099195	SKXDLVIBBJLODT-UHFFFAOYSA-N	309.395	0.511	0	40	DCAB	
CNC(=O)c1cc(S(=O)(=O)NCCCOC)ccc1OC	13682230	WGJWQIUWIVLBPO-UHFFFAOYSA-N	316.379	0.370	0	40	DCAB	
Cn1nc(C(=O)N2[C@H]3CC[C@H]2CC(n2cncn2)C3)ccc1=O	827887014	HCPVQVVKFDTZDV-QWRGUYRKSA-N	314.349	0.380	0	40	DCAB	
CC(=O)NCC(=O)N1C[C@H](c2ccccc2)[C@H](c2ncon2)C1	238815936	BLXAOZGTGXKTSD-ZIAGYGMSSA-N	314.345	0.915	0	40	DCAB	
O=C(C1CC(O)C1)N1CCO[C@H]2[C@@H](Oc3ccccn3)CC[C@@H]21	1565548425	BXXWIBKULNLASZ-PRMSLIBYSA-N	318.373	0.990	0	40	DCAB	
O=C(N[C@@H]1CCc2onc(CN3CC[C@@H](O)C3)c2C1)C1CC1	2055729824	QULVLAMNKUODMD-VXGBXAGGSA-N	305.378	0.625	0	40	DCAB	
Cn1nc(C(=O)Nc2ccc(N3CCOCC3)cn2)ccc1=O	30976140	IRCBSZVZMBVRRO-UHFFFAOYSA-N	315.333	0.264	0	40	DCAB	
O=S(=O)(NCCc1ccc2c(c1)OCO2)N1CCOCC1	40488238	IZXWCIBRVIBUBV-UHFFFAOYSA-N	314.363	0.124	0	40	DCAB	
CCn1nnc2cc(C(=O)N[C@]3(C)CCS(=O)(=O)C3)ccc21	22547440	GOPIJYARRXXKTB-CQSZACIVSA-N	322.390	0.758	0	40	DCAB	
CC(C)CN1C[C@H](C(=O)NCCNc2ncccn2)CC1=O	47104949	RFMXPNHESMMEEB-GFCCVEGCSA-N	305.382	0.509	0	40	DCAB	
CC(C)C[C@@H](CNC(=O)c1ccc[n+]([O-])c1)N1CCOCC1	22970147	CPDIWUCIHQGDKB-HNNXBMFYSA-N	307.394	0.797	0	40	DCAB	
CN1CC[C@H](C(=O)N2CCN(C[C@H](O)c3ccccc3)CC2)C1	69737529	BGQCNEMKLKBLDL-IRXDYDNUSA-N	317.433	0.816	0	40	DCAB	
O=C(NCc1nnc2ccccn12)c1n[nH]c2ccccc2c1=O	69738673	WZZYKHLXUQIHRV-UHFFFAOYSA-N	320.312	0.896	0	40	DCAB	
COCCNC(=O)CN1CCN(c2nc(C)cs2)[C@H](C)C1	106775724	ZCWDGQDOHGMVLK-GFCCVEGCSA-N	312.439	0.725	0	40	DCAB	
CC[C@@H]1CN(CC(=O)Nc2cccnc2)CCN1C[C@H](C)O	106906960	WDKJUTQEDDIQNB-DZGCQCFKSA-N	306.410	0.797	0	40	DCAB	
CC1(C)[C@]2(C)CC[C@]1(C(=O)NCCN1CCOCC1)OC2=O	100275314	LKLDTEBJTWIVJQ-HZPDHXFCSA-N	310.394	0.557	0	40	DCAB	
COCCN(CCOC)C(=O)Cn1c(=O)oc2ccccc21	57506945	CIXJSIHSVDSVTI-UHFFFAOYSA-N	308.334	0.716	0	40	DCAB	
Cc1ccc(NC(=O)C[C@H](C(=O)O)N2CCNCC2)c(C)c1	22461863	JRWHLCRBVLSWNE-CQSZACIVSA-N	305.378	0.990	0	40	DCAB	
O=C(Cn1nc2ccccn2c1=O)N(C[C@H]1CCOC1)C1CC1	44940994	SZYRACYRCSZIOI-GFCCVEGCSA-N	316.361	0.524	0	40	DCAB	
O=C(O)[C@@H]1C=C[C@@H](NS(=O)(=O)c2c[nH]c3ncccc23)C1	92181769	VAKASKFOVYKMPQ-RKDXNWHRSA-N	307.331	0.871	0	40	DCAB	
Cn1cc(C(=O)NC2CCN(C(=O)C[C@@H]3CCCO3)CC2)cn1	49011344	PMRBSVKKUKTKAE-AWEZNQCLSA-N	320.393	0.710	0	40	DCAB	
Cc1cnc(C(=O)N2CCN(C[C@@H](O)C(C)(C)C)CC2)cn1	69929180	SGBGOBMKUZDOQG-CQSZACIVSA-N	306.410	0.950	0	40	DCAB	
CCN1CCC[C@@H]1CNC(=O)C(=O)Nc1cccc2nonc12	13690785	WCYJRFGPPSTHIM-SNVBAGLBSA-N	317.349	0.762	0	40	DCAB	
CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)N1CCC[C@H](C)C1	65493905	OJRJKYVMFKNYFP-RYUDHWBXSA-N	324.468	0.472	0	40	DCAB	
CS(=O)(=O)N[C@H]1COC[C@@H]2CN(Cc3nccs3)C[C@@H]21	306138633	SCUGCJYLXNGZRE-DCAQKATOSA-N	317.436	0.139	0	40	DCAB	
CN(C(=O)COC(=O)c1cccs1)[C@@H]1CCS(=O)(=O)C1	7141456	KWDGESBPNIJEFI-SECBINFHSA-N	317.388	0.550	0	40	DCAB	
CCN1CCCN(S(=O)(=O)c2cn(CC)c(C)n2)CC1	95453314	WKLXSWVFKJDUIW-UHFFFAOYSA-N	300.428	0.928	0	40	DCAB	
CC(CO)(CO)NC(=O)Nc1ccc(OCC(F)(F)F)nc1	95450303	AZNCCHPRSMSOFE-UHFFFAOYSA-N	323.271	0.888	0	40	DCAB	
O=C(NC1(CO)CC1)c1ccc(=O)n(-c2ccc(F)cc2)n1	89793885	NMFZBYZGIFWAHF-UHFFFAOYSA-N	303.293	0.626	0	40	DCAB	
Cc1cccc([C@H]2NC(=O)NC3=C2C(=O)N(CCCO)C3)c1	35590236	KEMNPGRIOAFXKL-CQSZACIVSA-N	301.346	0.828	0	40	DCAB	
COc1ccccc1CCNC(=O)Cn1cnc(C)cc1=O	38509511	UXGYPCYEPJUKPA-UHFFFAOYSA-N	301.346	0.919	0	40	DCAB	
CC[C@H](C)OC(=O)C1=C(C)N[C@]2(O)c3ccccc3C(=O)[C@]12O	33927944	PVEWOSJNEVBRKX-OCAXQNDTSA-N	317.341	0.978	0	40	DCAB	
CC(C)n1nnnc1CNC(=O)[C@@H]1COc2ccccc2O1	72239345	MTJVOKYMOHRWOS-LBPRGKRZSA-N	303.322	0.710	0	40	DCAB	
COC(=O)[C@H](C)NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	137401414	VFSGAXLCYJEFEL-SDDRHHMPSA-N	319.361	0.539	0	40	DCAB	
CC(=O)N1CC[C@]2(CCC[C@@H](CNC(=O)c3cnccn3)O2)C1	96207860	NVVBECJVIZLWMU-XJKSGUPXSA-N	318.377	0.767	0	40	DCAB	
N[C@H]1CCN(c2nccn3c(=O)n(Cc4ccccc4)nc23)C1	96530683	XAWQFUOTEYXDIU-ZDUSSCGKSA-N	310.361	0.477	0	40	DCAB	
O=C(CN1[C@H]2CC[C@H]1c1snnc1C2)NC[C@@H]1CCCO1	247755186	CZYWAASQEAFEDZ-NHCYSSNCSA-N	308.407	0.895	0	40	DCAB	
COc1ccc(CN(C)C[C@]2(O)CCN(C(=O)CCN)C2)cc1	257318572	VOMYVTOHNYGCBZ-QGZVFWFLSA-N	321.421	0.439	0	40	DCAB	
Cn1cc(CN2CCO[C@H](CCc3cc(O)ncn3)C2)cn1	257325068	WRHLDZNJALJUFT-CQSZACIVSA-N	303.366	0.749	0	40	DCAB	
Cc1ocnc1C(=O)NC[C@@]1(O)CCN(c2ncccn2)C1	257260795	LEKLKLMJFBASTK-AWEZNQCLSA-N	303.322	0.144	0	40	DCAB	
CC(=O)N1CCN(C(=O)c2ccc(C)nc2)C[C@H]1C(=O)N(C)C	257245816	IREPZWKJMZMZAH-AWEZNQCLSA-N	318.377	0.151	0	40	DCAB	
O=C(c1cccnn1)N1C[C@@H](O)[C@H](Oc2cccc(F)c2)C1	257299204	RPCWBJVLSXPGAE-ZIAGYGMSSA-N	303.293	0.880	0	40	DCAB	
CNC(=O)[C@H]1CN(C)CCN(Cc2nc3ccccc3n2C)C1	257273377	NGHWRLWNTQNBPO-ZDUSSCGKSA-N	315.421	0.683	0	40	DCAB	
COCC(=O)N1CC[C@H](Cc2cncc(-c3ccnn3C)n2)C1	257289003	PWOVIYCHCCYTTH-GFCCVEGCSA-N	315.377	0.915	0	40	DCAB	
Cc1ccnn1CCC(=O)N1CCO[C@H](c2cnccn2)C1	257252168	JTUPCDQYQAMQTL-AWEZNQCLSA-N	301.350	0.972	0	40	DCAB	
Cc1cc(C(=O)NCCN2CCC(O)CC2)n2nccc2n1	257273410	NGLSFAVFSHFPPY-UHFFFAOYSA-N	303.366	0.224	0	40	DCAB	
CS(=O)(=O)CCCN1CCNC(=O)[C@@H]1c1cccs1	72799554	RIULAWZNTJVEKI-NSHDSACASA-N	302.421	0.656	0	40	DCAB	
Cc1cccnc1CN1C[C@@H]2OCCS(=O)(=O)N(C)[C@@H]2C1	1534640232	WZMQYSRESJDCRW-KGLIPLIRSA-N	311.407	0.235	0	40	DCAB	
C[C@H](NC(=O)c1ccc(C(=O)N[C@H](C)C(=O)O)cc1)C(=O)O	5919408	KZHKDPYVFNNHHO-OCAPTIKFSA-N	308.290	0.092	0	40	DCAB	
O=C([C@@H]1CN(c2ncccc2Cl)CCO1)N1CCOCC1	1889096385	UTDUJIMCZUQRRU-LBPRGKRZSA-N	311.769	0.799	0	40	DCAB	
O=C1CN(C2CN(c3nccc(C(F)(F)F)n3)C2)CCN1	1149479776	YYRKEDXNKXIULH-UHFFFAOYSA-N	301.272	0.116	0	40	DCAB	
CCN1CCO[C@@H]2CN(C(=O)Cc3nc(C)no3)CC[C@@H]2C1	1565542111	OJQLJEJVOSSMAK-CHWSQXEVSA-N	308.382	0.490	0	40	DCAB	
CCOC[C@H]1CN(C(=O)c2ncn(C)n2)Cc2cn(C)nc21	1565552108	KMOQQBJWEWMIRN-LLVKDONJSA-N	304.354	0.325	0	40	DCAB	
CCCNS(=O)(=O)CCNC(=O)c1cccc(OC)c1	5301853	WUYAFOLXHLHNJQ-UHFFFAOYSA-N	300.380	0.754	0	40	DCAB	
CCCC(=O)NCCn1nc([C@H]2CCNC2)c2nccnc21	19501750	XOUHEIGROUNDFW-NSHDSACASA-N	302.382	0.820	0	40	DCAB	
C[C@H](C(=O)NCCc1ccccc1)S(=O)(=O)c1nncn1C	40539988	JMANGTYPGZBBAD-LLVKDONJSA-N	322.390	0.336	0	40	DCAB	
CC(C)OC(=O)CCNC(=O)c1cccc(-n2cnnn2)c1	32820843	QRANUAUSHUIOQI-UHFFFAOYSA-N	303.322	0.734	0	40	DCAB	
CCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(N)=O	1576011	PEOUOESXEKKYRA-LBPRGKRZSA-N	307.350	0.683	0	40	DCAB	
Cn1cc([C@](C)(O)CNC(=O)[C@H]2COc3ccccc32)cn1	78939692	MPXDSTZGCLHVLK-XJKSGUPXSA-N	301.346	0.920	0	40	DCAB	
Cn1ccc(NC(=O)Cn2ccc3c(cnc4ccnn43)c2=O)n1	79483768	PMVSQSBZCNCJME-UHFFFAOYSA-N	323.316	0.416	0	40	DCAB	
CCCCCCc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O	3646766	DZGIFYLUHQAETO-AGIUHOORSA-N	312.366	0.300	0	40	DCAB	
Cc1noc(COC(=O)CNC(=O)c2ccc3c(c2)OCO3)n1	23374617	YYDRGGAKJBPWSV-UHFFFAOYSA-N	319.273	0.580	0	40	DCAB	
C[C@H](C(=O)N1CCC(Nc2cccnn2)CC1)N1CCOCC1	72279599	MGSGCVIVOUCTHE-CYBMUJFWSA-N	319.409	0.600	0	40	DCAB	
CCNC(=O)NC(=O)CN1CCN(c2ccc(F)cc2)CC1	35361639	ZCDJUVIJHSQDGA-UHFFFAOYSA-N	308.357	0.793	0	40	DCAB	
CN(CC(=O)Nc1cccnc1N1CCCC1)S(C)(=O)=O	44542394	YMXCITGJXUXENS-UHFFFAOYSA-N	312.395	0.512	0	40	DCAB	
O=C(CCN1C(=O)c2ccccc2C1=O)N[C@@H]1CCCNC1=O	58181884	VTWGZWJVCJOZKR-GFCCVEGCSA-N	315.329	0.068	0	40	DCAB	
CCOC(=O)CNC(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2	2133701	KFAPJLNDDTYUNG-RYUDHWBXSA-N	319.361	0.540	0	40	DCAB	
C[C@H]1CO[C@H](C)CN1C(=O)C1CCN(S(C)(=O)=O)CC1	45449471	CPTFJGHSWXNMFS-WDEREUQCSA-N	304.412	0.294	0	40	DCAB	
COCCn1nc(C(=O)N[C@@H](C)c2ccccn2)ccc1=O	28783446	FYZNUWSGMZOJRT-NSHDSACASA-N	302.334	0.776	0	40	DCAB	
Cc1cc(N2CCCN(c3cc(C)nc(N)n3)CC2)nc(N)n1	45725746	NEPLNTIZRHWBFF-UHFFFAOYSA-N	314.397	0.765	0	40	DCAB	
O=S1(=O)CC[C@H](CNCc2cnc(N3CCCC3)nc2)C1	48709556	MVWSWRGMLHYWQM-GFCCVEGCSA-N	310.423	0.601	0	40	DCAB	
COC[C@@]1(C)NC(=O)N(CC(=O)NCCC2=CCCCC2)C1=O	66083905	DQIYKRIUIADHND-MRXNPFEDSA-N	323.393	0.950	0	40	DCAB	
CC[C@H]1CN(C(=O)CN2CCC[C@H](Cn3cncn3)C2)CCO1	69841456	ZUHQHHIITZRSGN-GJZGRUSLSA-N	321.425	0.628	0	40	DCAB	
CN(CC(=O)Nc1cccnc1)CC1CCN(CCO)CC1	69948980	KBLGEVLLMZVQHT-UHFFFAOYSA-N	306.410	0.656	0	40	DCAB	
C[C@@H]1CN(C2CCN(C(=O)c3ccc(O)nn3)CC2)CCO1	71821634	KOYIBBZIBQZFBJ-LLVKDONJSA-N	306.366	0.508	0	40	DCAB	
OCCn1ncc2c(NCCNc3cnccn3)ncnc21	97200188	YMXYZCUHALIZCC-UHFFFAOYSA-N	300.326	0.133	0	40	DCAB	
CCCc1noc2ncc(C(=O)N3CCN(CCO)CC3)cc12	75572796	HGSKDKOZKIIAGQ-UHFFFAOYSA-N	318.377	0.925	0	40	DCAB	
O=C1C[C@@]2(CCc3ccccc32)C(=O)N1CN1CCOCC1	31792650	CIPICUIFZPYMID-QGZVFWFLSA-N	300.358	0.919	0	40	DCAB	
CC(=O)N1CC(c2nc(C)cc(N3CCC[C@@H](CO)C3)n2)C1	72365226	OJVRWHSVKLEKEW-CYBMUJFWSA-N	304.394	0.939	0	40	DCAB	
CCS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@]1(CN)C(=O)O	218613967	LUQZGUCVNLEFQK-NTZNESFSSA-N	301.339	0.756	0	40	DCAB	
O=C(NCC[C@H](O)C1CC1)C(=O)Nc1ccc2c(c1)OCO2	77108361	VYVFIYXKUAWNHS-NSHDSACASA-N	306.318	0.631	0	40	DCAB	
Cn1ccnc1CN1C[C@H](N2CCOCC2)[C@@H]2OCCC[C@@H]21	96185800	ZAEFQDMUQKKGPL-OFQRWUPVSA-N	306.410	0.484	0	40	DCAB	
CN(C)C[C@@H]1CO[C@]2(COCCN(C(=O)N3CCCC3)C2)C1	96051974	XGHDQXHFQOZUQA-GDBMZVCRSA-N	311.426	0.871	0	40	DCAB	
CN(C)CCN1CCO[C@H]2CN(C(=O)c3ccncc3)C[C@H]21	96054307	HJXFFIRCOYVESQ-CABCVRRESA-N	304.394	0.168	0	40	DCAB	
COCC(=O)N1CCOC[C@@]2(CCN(c3ccccn3)C2)C1	96202276	NDBZICBQSCDTKM-MRXNPFEDSA-N	305.378	0.783	0	40	DCAB	
CS(=O)(=O)N1CC[C@]2(CCCN(c3ncc(F)cn3)C2)C1	96158359	JCWJSJQQQIJSGP-ZDUSSCGKSA-N	314.386	0.868	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(=O)Cc2ccsc2)Cc2cncn21	247950512	LSUAWQYJPHOZKN-LBPRGKRZSA-N	304.375	0.817	0	40	DCAB	
CC(=O)N1CCN(C)C[C@H]1C(=O)NCCCc1ccccc1	257247431	IYZUTSYSVBXFHA-INIZCTEOSA-N	303.406	0.898	0	40	DCAB	
O=C(CCCn1cccn1)N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O	257331462	XSYFVFLKEJDWMW-IIAWOOMASA-N	322.409	0.004	0	40	DCAB	
CC1(C)NC(=O)N(CC(=O)N2CCCC[C@H]2c2ccn[nH]2)C1=O	257251050	JPEOZQRQOTWAJW-NSHDSACASA-N	319.365	0.794	0	40	DCAB	
CC(=O)N1CCO[C@@](C)(C(=O)N(C)CCc2ccccn2)C1	257276470	NTVWTLNCMGEKOD-MRXNPFEDSA-N	305.378	0.720	0	40	DCAB	
Cn1cnc(S(=O)(=O)NCCn2cc(-c3ccoc3)cn2)c1	575614827	JQQBKJNLOPOXCG-UHFFFAOYSA-N	321.362	0.855	0	40	DCAB	
O[C@H]1[C@H](NCc2cccnc2)[C@H]2CO[C@H](O2)[C@@H]1n1cccn1	952844862	PBOPPXGSYVHALB-ARILJUKYSA-N	302.334	0.094	0	40	DCAB	biogenic,in-vitro
Cc1nnc2ccc(N3CC(N(C)c4ncc(F)cn4)C3)nn12	585608408	XVGSLNDLKZHDSL-UHFFFAOYSA-N	314.328	0.687	0	40	DCAB	
COCCS(=O)(=O)N1CCN(c2cccc(O)c2)CC1	95399822	QWDCZDYWJVWNEV-UHFFFAOYSA-N	300.380	0.490	0	40	DCAB	
Cc1cc(NC(=O)C(=O)NCC2(OCCO)CCCC2)no1	888107160	SZOCPIKOTCFNDO-UHFFFAOYSA-N	311.338	0.359	0	40	DCAB	
CC(C)(O)C(C)(C)OB(O)c1cccnc1N1CCOCC1	200308194	NILSSCYTDCRJIL-UHFFFAOYSA-N	308.187	0.172	0	40	DCAB	
COC(=O)CN1C(=O)N/C(=C/c2ccc3c(c2)OCO3)C1=O	5006453	PIRDUZVWNNCGRW-RUDMXATFSA-N	304.258	0.481	0	40	DCAB	
CCn1c(SCC(N)=O)nc2cc(S(N)(=O)=O)ccc21	5083889	OYSCZIKCLGPOJS-UHFFFAOYSA-N	314.392	0.281	0	40	DCAB	
C[C@H]1CN(c2nccc(CN3CCN(C)CC3)n2)C[C@H](C)O1	19497692	CZLJDLSZJZURJD-KBPBESRZSA-N	305.426	0.838	0	40	DCAB	
CN(C)C(=O)[C@@H]1CCCN1C(=O)c1cccc2nc(O)[nH]c12	529864566	AEVJJMNIBXJQAE-NSHDSACASA-N	302.334	0.961	0	40	DCAB	
O=C(NCCn1ncc2c(N3CCCC3)ncnc21)C1CC1	11665910	NHFUGOACZTUWFD-UHFFFAOYSA-N	300.366	0.953	0	40	DCAB	
O=C(NCc1nnc2ccc(N3CCCC3)nn12)c1cnc[nH]1	245093428	RNBHRZBGGHBDFX-UHFFFAOYSA-N	312.337	0.378	0	40	DCAB	
COCC[C@@](C)(O)CNS(=O)(=O)CCc1ccccc1	173195041	LWBIYRQWHFTSCM-CQSZACIVSA-N	301.408	0.936	0	40	DCAB	
CC(=O)NCC(=O)N1CCC[C@@](O)(COc2ccc(F)cc2)C1	2037905649	WGFAQRUZJHVPPB-INIZCTEOSA-N	324.352	0.694	0	40	DCAB	
COc1ccc(N2CCC[C@H](C(=O)N3CCOCC3)C2)nn1	96232445	TWSGMPLFKBODBD-LBPRGKRZSA-N	306.366	0.560	0	40	DCAB	
Cc1cc(C(=O)NCCNC(=S)NC2CCCC2)nn1C	2740983	FAVLHLRJUMYZFD-UHFFFAOYSA-N	309.439	0.865	0	40	DCAB	
CCOC(=O)[C@]12COC(=O)[C@@H]1N(C1CCCCC1)C(=O)C2=O	1714908	GTHZYMAGXQJTSM-ZUZCIYMTSA-N	309.318	0.205	0	40	DCAB	
CC(C)OC[C@@H](O)CN1CCC[C@@H]1C(=O)N1CCSCC1	78803021	BQCJWKCOLZDTKG-UONOGXRCSA-N	316.467	0.812	0	40	DCAB	
COC(=O)c1c(O)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-]	2999735	YEPRKNPCBIDELX-UHFFFAOYSA-N	305.073	0.906	0	40	DCAB	
CCOC(=O)N(C)CC(=O)NCC(=O)NCc1ccccc1	52941539	OMLPECNLTJDXQI-UHFFFAOYSA-N	307.350	0.507	0	40	DCAB	
COC(=O)[C@H]1[C@@H](c2cccnc2)c2c(O)n[nH]c2C[C@]1(C)O	4908622	IZHULAXPISZQHL-NVBFEUDRSA-N	303.318	0.739	0	40	DCAB	
CCNS(=O)(=O)c1ccc(CCC(=O)NCCCO)cc1	6349375	AFVRQGMVPLNZQN-UHFFFAOYSA-N	314.407	0.416	0	40	DCAB	
CCNC(=O)c1cc(S(=O)(=O)N(C)CC(=O)O)c(C)s1	6680153	OBTHHXTXPDIMCB-UHFFFAOYSA-N	320.392	0.511	0	40	DCAB	
CCN1C[C@H](C(=O)N(C)CC(=O)Nc2cc(C)ccn2)CC1=O	69570721	DOSKGWFVBJDPIX-GFCCVEGCSA-N	318.377	0.655	0	40	DCAB	
CC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)CC(=O)O)c1	37406535	WAAKMPBMZZAUCL-UHFFFAOYSA-N	300.336	0.659	0	40	DCAB	
O=C(NC[C@@H]1COCCO1)c1cncc(Br)c1	42341085	HZXKNYNBEVYDQG-SNVBAGLBSA-N	301.140	0.989	0	40	DCAB	
CN1CCO[C@H](CNC(=O)COCCOc2ccccc2)C1	58314709	ZXHIEQQBCVLIEL-OAHLLOKOSA-N	308.378	0.529	0	40	DCAB	
O=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1nncs1	12746940	CKGDDJXAVUNKPJ-UHFFFAOYSA-N	306.303	0.635	0	40	DCAB	
CCN1CCN(CC(=O)N[C@H]2CCc3ccccc32)C(=O)C1=O	48309850	RPXAEUXAJBWIHE-AWEZNQCLSA-N	315.373	0.481	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc(C(=O)O[C@H]2CCOC2=O)cc1	3486129	OIFCMKUWSUUZAQ-NSHDSACASA-N	313.331	0.409	0	40	DCAB	
C[C@H](NC(=O)CN1C[C@H](C(N)=O)Oc2ccccc21)C1CC1	8780462	ACICUENWHBNYEC-IINYFYTJSA-N	303.362	0.654	0	40	DCAB	
COC(=O)c1ccc(NC(=O)CN2C(=O)NC(C)(C)C2=O)cc1	4309257	CRZYMBCMSATQEC-UHFFFAOYSA-N	319.317	0.742	0	40	DCAB	
C[C@@H]1Nc2nc(N)[nH]c(=O)c2N(C(=O)c2cccnc2)[C@@H]1C	4938770	BTWHZQREJHEVAN-JGVFFNPUSA-N	300.322	0.596	0	40	DCAB	
COC(=O)CCN1C(=O)N[C@](C)(c2cccc(C(N)=O)c2)C1=O	67783349	CMFBGJIYSSXNTI-OAHLLOKOSA-N	319.317	0.116	0	40	DCAB	
COCCNC(=O)NCC1(N2CCCCC2)CCN(C)CC1	80599358	DHJXRMPPGOEIEE-UHFFFAOYSA-N	312.458	0.882	0	40	DCAB	
CNC(=O)c1cccc(NC(=O)Nc2cnn(CCOC)c2)n1	83882355	FIVLPQWVCHAEPO-UHFFFAOYSA-N	318.337	0.928	0	40	DCAB	
C[C@@H](OC(=O)c1ccccc1-n1cnnn1)C(=O)NC1CC1	9839562	DNDXEGFLXJQSLU-SECBINFHSA-N	301.306	0.486	0	40	DCAB	
O=C(CN1CCN(c2ccncn2)CC1)NCc1ccccc1	95443270	ASCLRGGPJKFAPS-UHFFFAOYSA-N	311.389	0.915	0	40	DCAB	
O=S(=O)(NC[C@H]1COC2(CCCC2)O1)N1CCCCC1	95459479	FFECPCAYBSKJJT-LBPRGKRZSA-N	304.412	0.992	0	40	DCAB	
CCO[C@@H]1C[C@H](NC(=O)c2ccc(=O)n(C)n2)[C@@]12CCCO2	95940072	BBKWTETXIGHLJN-ZOWXZIJZSA-N	307.350	0.237	0	40	DCAB	
C[C@@H]1c2ccc(F)cc2CCN1C(=O)c1nc(O)[nH]c(=O)c1N	89941501	LJFKXMVPHFZMOA-SSDOTTSWSA-N	318.308	0.956	0	40	DCAB	
Cc1nnc(SCC(=O)Nc2ccc(C(=O)O)cc2)n1N	409169846	RGYYLOVEZFQCAJ-UHFFFAOYSA-N	307.335	0.729	0	40	DCAB	
CC(=O)OC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccncc3)C(=O)[C@H]12	409297570	UCPUTBIKKXYGHA-NFFDBFGFSA-N	314.297	0.458	0	40	DCAB	
O=C(O)C(=Cc1cccc(C=C(C(=O)O)C(=O)O)c1)C(=O)O	3844935	IBPQWPVMFIYYDD-UHFFFAOYSA-N	306.226	0.792	0	40	DCAB	biogenic
COc1cc(C(=O)N2CCC[C@H](S(N)(=O)=O)C2)ccc1F	127377214	CICDPDNJHOFYRR-JTQLQIEISA-N	316.354	0.727	0	40	DCAB	
CCNC(=O)CSc1nnc([C@@H]2CCS(=O)(=O)C2)o1	32777741	RGHQUKMGGXKBHL-SSDOTTSWSA-N	305.381	0.200	0	40	DCAB	
CCN1CCN(S(=O)(=O)c2cncc(Cl)c2NN)CC1	72210799	JMFZPXLFTRLHOS-UHFFFAOYSA-N	319.818	0.347	0	40	DCAB	
C[C@@H]1CN(C(=O)NCCCOCC(F)(F)F)CC(=O)N1C	225689349	GCQRXPJCPAYHTO-SECBINFHSA-N	311.304	0.828	0	40	DCAB	
COCC1(O)CN(C(=O)[C@@]2(c3ccccc3)CCC(=O)NC2)C1	570652819	VATYVXJUDJUUNV-KRWDZBQOSA-N	318.373	0.054	0	40	DCAB	
O=C(c1ccc(O)nn1)N1CC(c2nc(-c3ccccn3)no2)C1	49031938	OXRBXNIYJGZLRH-UHFFFAOYSA-N	324.300	0.867	0	40	DCAB	
COCCNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2c2ncc(F)cn2)O1	96186944	YATMOHXARKXSEP-UPJWGTAASA-N	324.356	0.505	0	40	DCAB	
COCCN1CCOC[C@]2(C1)CN(C(=O)CC1CC1)CCO2	96229399	SWOJOMQXZHZSMA-INIZCTEOSA-N	312.410	0.363	0	40	DCAB	
O=C(NC1CC1)[C@H]1CN(c2ncc(F)cn2)C[C@H]2OCC[C@H]21	97953641	HZTGITZNIAUOMC-RWMBFGLXSA-N	306.341	0.736	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CO[C@@H]2CN(Cc3ccoc3)C[C@@H]21	247535106	QFUZHRVAVVRRFO-JHJVBQTASA-N	300.380	0.276	0	40	DCAB	
CS(=O)(=O)NC[C@H]1CN(Cc2ccco2)Cc2ccnn21	247558548	XXOGYROGFDOCTM-LBPRGKRZSA-N	310.379	0.582	0	40	DCAB	
C[C@]1(C(N)=O)CN(C(=O)CCn2cnc3ccccc32)CCO1	257291784	QIPMOHHWLTZTNQ-MRXNPFEDSA-N	316.361	0.529	0	40	DCAB	
Cc1c[nH]c([C@H]2COCCN2C(=O)c2cnc(N(C)C)nc2)n1	257236117	HAVUBJFAMLDLGJ-GFCCVEGCSA-N	316.365	0.788	0	40	DCAB	
O=C(CN1CCCN(C(=O)c2ccncn2)CC1)N1CCCC1	275275622	JRWAXSIIFULGCJ-UHFFFAOYSA-N	317.393	0.247	0	40	DCAB	
CNC(=O)C[C@H]1CN(C(=O)c2[nH]cnc2C)Cc2ccnn21	585095190	JMRYKDWFMRRSHA-NSHDSACASA-N	302.338	0.248	0	40	DCAB	
O=C1NC(C(F)(F)F)=N/C1=C1\NC(C(F)(F)F)=NC1=O	18164841	IRPGPGNSCBAQSL-UPHRSURJSA-N	300.118	0.379	0	40	DCAB	
CCc1ncnc(O[C@@H]2CCN(C(=O)c3cn(C)nn3)C2)c1F	253472403	MAXBXRFAYYIFQR-SECBINFHSA-N	320.328	0.600	0	40	DCAB	
O=C(Cn1cncn1)NCc1nc(-c2cc(C3CC3)on2)no1	238888838	QJZCCUBPLQVOOK-UHFFFAOYSA-N	315.293	0.510	0	40	DCAB	
CN(C)S(=O)(=O)N1C[C@H]2CCN(c3ncccn3)C[C@H]2C1	1251070551	YNAPXSFIHHWEQP-NEPJUHHUSA-N	311.411	0.041	0	40	DCAB	
CS(=O)(=O)N1C[C@H]2CN(C(=O)c3cc(C4CC4)on3)[C@H]2C1	1565550054	NQDCNBKUEYRXDK-ONGXEEELSA-N	311.363	0.268	0	40	DCAB	
CN(C)C(=O)[C@]1(n2ccnc2)CCCN(Cc2cn[nH]c2)C1	2055771710	RVDYIXBOGVZHPQ-HNNXBMFYSA-N	302.382	0.686	0	40	DCAB	
Cc1nnc2c(N3CCN(C(=O)c4ccco4)CC3)nccn12	225799048	COYKPDGREFRSDH-UHFFFAOYSA-N	312.333	0.988	0	40	DCAB	
NC(=O)NC(=O)CCN1CCCN(Cc2cccs2)CC1	30212138	DTMHZFUKKHKITF-UHFFFAOYSA-N	310.423	0.841	0	40	DCAB	
O=C(Cc1ccc2c(c1)OCCO2)N[C@@H]1CCCCNC1=O	40522154	HQBUHOPYDYNGEF-GFCCVEGCSA-N	304.346	0.785	0	40	DCAB	
CCCNC(=O)CN1CCC[C@@H](CNS(=O)(=O)C(C)C)C1	51101853	ALIGHWHUHKQFJB-ZDUSSCGKSA-N	319.471	0.552	0	40	DCAB	
CCCN1CCC(NC(=O)C(=O)Nc2cnn(CC)c2)CC1	79068243	BMCBPFXWNYUSND-UHFFFAOYSA-N	307.398	0.832	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H](C(=O)N2CCCC[C@@H]2C(=O)O)C1	37437280	ZDYBCXAVYYOIHX-GHMZBOCLSA-N	318.395	0.124	0	40	DCAB	
O=C(c1cnc2n(c1=O)CCS2)N1CCO[C@H]2CCC[C@@H]21	53379146	GFLLEJBRMYQXGE-QWRGUYRKSA-N	307.375	0.743	0	40	DCAB	
CC(C)C[C@@H](CNC(=O)c1nccnc1N)N1CCOCC1	22970632	UJOYJFISUYZMOU-LBPRGKRZSA-N	307.398	0.536	0	40	DCAB	
O=C(c1ccncc1)N1CCC[C@H](C(=O)N2CCOCC2)C1	23315215	URBZKZRVADNNBR-AWEZNQCLSA-N	303.362	0.793	0	40	DCAB	
CNC(=O)[C@H](NC(=O)Cn1cccc(C)c1=O)c1ccccc1	84247918	ILNAKURXCZOKKK-OAHLLOKOSA-N	313.357	0.760	0	40	DCAB	
CCN1CCN(S(=O)(=O)N2CCc3ccccc3C2)CC1	48253552	KGZVCLGTOZZVKU-UHFFFAOYSA-N	309.435	0.927	0	40	DCAB	
CCN(Cc1ccco1)C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O	44909440	SOBQUVSJMUYFIZ-BQYQJAHWSA-N	317.345	0.739	0	40	DCAB	
COc1cccc(NC(=O)C[C@@H]2SC[C@@H](C(=O)O)NC2=O)c1	20635086	FOBKVJSGTMZTLI-QWRGUYRKSA-N	324.358	0.709	0	40	DCAB	
COCCCNC(=O)c1ccccc1CN1C(=O)CNC1=O	27689861	SMCAUWDCBHJEKG-UHFFFAOYSA-N	305.334	0.505	0	40	DCAB	
C[C@@H](OC(=O)c1ccc2c(c1)OCCO2)C(=O)N1CCNC1=O	9218273	VOESXXHEDFZJOO-SECBINFHSA-N	320.301	0.555	0	40	DCAB	
CC(C)Cc1nnc(NC(=O)CCn2[nH]c(=O)ccc2=O)s1	7717810	QAFVMNMQLDYFIX-UHFFFAOYSA-N	323.378	0.615	0	40	DCAB	
CCc1nn(C)c2[nH]nc(NC(=O)[C@H]3CN(CC)CCO3)c12	81409721	OVKGAMCZASXRFA-SNVBAGLBSA-N	306.370	0.518	0	40	DCAB	
O=C(CN1CCCC[C@H]1Cn1cncn1)Nc1nncs1	71876372	MNZBPYGTBWHFAB-JTQLQIEISA-N	307.383	0.623	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)N[C@@H]2CCCn3ncnc32)C[C@@H](C)O1	97013435	FLGRMXIHKJGBSB-OUAUKWLOSA-N	315.399	0.057	0	40	DCAB	
Nc1c(C(=O)N[C@@H]2C=CS(=O)(=O)C2)sc2ncccc12	88859886	QJUFDDUIKHQLNZ-SSDOTTSWSA-N	309.372	0.919	0	40	DCAB	
CCC1(CC)NC(=O)N(CC(=O)O[C@@H]2C[C@H](C)OC2=O)C1=O	89948073	RIMUZEBPNCMIFA-DTWKUNHWSA-N	312.322	0.344	0	40	DCAB	
CC(=O)N[C@H]1CCCN(C(=O)NCc2ccnc(N(C)C)c2)C1	89954659	GYRJFXQRKXDVCO-AWEZNQCLSA-N	319.409	0.958	0	40	DCAB	
O=C(C1=NO[C@H](c2ccccc2)C1)N1CCN(CCO)CC1	75572759	BDHXCRZRZLVYMZ-HNNXBMFYSA-N	303.362	0.641	0	40	DCAB	
C[C@]1(C(N)=O)CN(C(=O)CCn2ncc3ccccc32)CCO1	72379615	QITOYLCGSNVNLZ-MRXNPFEDSA-N	316.361	0.529	0	40	DCAB	
CCCN1CCN(C(=O)c2cnc3sccn3c2=O)CC1	32611588	IXCHXVBXCKEBRW-UHFFFAOYSA-N	306.391	0.924	0	40	DCAB	
O=C(NC1CN(C(=O)c2cc(O)nc(C3CC3)n2)C1)C1CC1	570056492	UHAFMWPQARFIJO-UHFFFAOYSA-N	302.334	0.410	0	40	DCAB	
COCCN1CC[C@]2(COCc3c(C)nc(N(C)C)nc32)C1	96244450	BVPNJJZQRMTIBI-MRXNPFEDSA-N	306.410	0.971	0	40	DCAB	
COCCO[C@@H]1CCN(CC(=O)N(C)C)[C@H]1Cc1cnn(C)c1	96200235	WIMSZNOUDYQWSZ-LSDHHAIUSA-N	324.425	0.157	0	40	DCAB	
Cc1ccc(CN2C[C@@H]3[C@@H](COC[C@@H]3NS(C)(=O)=O)C2)o1	96185730	QMVFPGVEOVVQDD-BNOWGMLFSA-N	314.407	0.584	0	40	DCAB	
NC(=O)c1ccc(CNc2cc(-n3cccn3)nc(N)n2)cc1	92886105	WMZYSICILRXYDD-UHFFFAOYSA-N	309.333	0.956	0	40	DCAB	
CCCS(=O)(=O)N1CC[C@H]2OCC[C@@]2(c2nc(C)no2)C1	97953343	CYBPLLGUPYVRIR-DGCLKSJQSA-N	315.395	0.850	0	40	DCAB	
Cn1cc(CN2C[C@@H]3COC[C@H](C(=O)N4CCCO4)[C@@H]3C2)cn1	96040799	JKKJDTFQLSTFDW-KFWWJZLASA-N	320.393	0.278	0	40	DCAB	
O=C(c1cscn1)N1CC[C@H](O)[C@@H](N2CCOCC2)CC1	257270946	MWGXHSNTSZJSEQ-STQMWFEESA-N	311.407	0.441	0	40	DCAB	
Cc1noc(C)c1CCC(=O)N1C[C@@H]2OCC(=O)N(C)[C@H]2C1	257272511	NCQZTTCDHZQZKS-STQMWFEESA-N	307.350	0.292	0	40	DCAB	
O=C(Cc1ccc2c(c1)OCO2)N1C[C@@H](O)[C@H](N2CCCC2)C1	257215027	COJCWUKQWFWAIG-ZIAGYGMSSA-N	318.373	0.625	0	40	DCAB	
Cn1cc(S(=O)(=O)NCc2nccnc2-c2ccco2)cn1	390829709	GALFZCQEPBBWDO-UHFFFAOYSA-N	319.346	0.949	0	40	DCAB	
O=C(NCCn1nc2c(cc1=O)CCCC2)c1ccc(O)nn1	575608526	NZACDSJGWYPWIY-UHFFFAOYSA-N	315.333	0.048	0	40	DCAB	
CCc1cc(C(=O)N2CC[C@@H](OC)[C@H](CC(=O)NC)C2)no1	585276338	IJPLCRBMZXNTNA-ZWNOBZJWSA-N	309.366	0.850	0	40	DCAB	
CNC(=O)CN1CCN(C(=O)Nc2cccc(C(C)=O)c2)CC1	72272991	FKVQPNCCAKWLGK-UHFFFAOYSA-N	318.377	0.785	0	40	DCAB	
Cc1nc(CN2CCN(c3cc(N(C)C)ncn3)CC2)no1	892500488	WTMLYPUZKUNPCP-UHFFFAOYSA-N	303.370	0.556	0	40	DCAB	
COC[C@@H](C)NC(=O)CN(C)S(=O)(=O)c1ccccc1	16576540	VZUHIWVUPOYUMW-LLVKDONJSA-N	300.380	0.458	0	40	DCAB	
CCOC(=O)/C=C(/C(=O)OCC)n1cnc2c(N)ncnc21	5499610	RXMVDZXOYSVTIX-YVMONPNESA-N	305.294	0.376	0	40	DCAB	
O=S(=O)(NC[C@@]1(O)CCOC1)c1cccc2c1N=S=N2	229632816	GBDARRNQFRNMBO-NSHDSACASA-N	315.376	0.843	0	40	DCAB	
Cn1c(=O)c2c(nc([C@H](O)c3ccccc3)n2C)n(C)c1=O	17299786	VVNNNEKIHIGAJU-LLVKDONJSA-N	300.318	0.052	0	40	DCAB	
COCCn1nc(C(=O)N(C)Cc2cc(C)on2)ccc1=O	31657960	PAJLOSYFMRGTLW-UHFFFAOYSA-N	306.322	0.458	0	40	DCAB	
Cc1nn(C)c(Cl)c1S(=O)(=O)N1CCC[C@H]1C(N)=O	33612320	UEFGNPGBLIZISI-ZETCQYMHSA-N	306.775	0.020	0	40	DCAB	
COc1ccc(N2CCCS2(=O)=O)cc1NS(C)(=O)=O	5328963	AGCRICRMJVWPPE-UHFFFAOYSA-N	320.392	0.607	0	40	DCAB	
CN(C)c1ccc(NC(=O)[C@@H]2CCCN2S(C)(=O)=O)cn1	30571613	GPRMRHISGWMJDA-NSHDSACASA-N	312.395	0.510	0	40	DCAB	
COCCNC(=O)c1nc(CC(=O)Nc2ccccc2)no1	32097280	SLOMHHWVOAYPBJ-UHFFFAOYSA-N	304.306	0.627	0	40	DCAB	
CCc1ccc(-n2nc(CO)c(C(=O)N[C@H](CC)CO)n2)cc1	21173203	CXOAIGZKMPZZEC-GFCCVEGCSA-N	318.377	0.823	0	40	DCAB	
CC(C)[C@@H](NS(=O)(=O)c1cccc(C(=O)O)c1)C(=O)O	137370	VQEQQLHFKDMDIE-SNVBAGLBSA-N	301.320	0.772	0	40	DCAB	
COc1ccc(OC)c(NC(=O)CSc2nncn2N)c1	300167	LMGHJTNCVRXXOL-UHFFFAOYSA-N	309.351	0.740	0	40	DCAB	
Cc1cccc(-n2nnnc2S[C@H](C)C(=O)NC(N)=O)c1	2622667	ATAYLJDPDQBPPE-MRVPVSSYSA-N	306.351	0.646	0	40	DCAB	
O=C(CCN1CCC[C@@H](O)C1)NC(=O)NCc1ccccc1	29926180	PFZLCECLXXPONT-CQSZACIVSA-N	305.378	0.859	0	40	DCAB	
C[C@@]1([C@H]2CCCN(CCc3ccncc3)C2)NC(=O)NC1=O	76059295	FFRUIKUBULLSJD-BBRMVZONSA-N	302.378	0.934	0	40	DCAB	
N#C/C(=C/c1ccc(N2CCOCC2)cc1)C(=O)NC(N)=O	6970382	JLXNOAXCZQFMMD-XFXZXTDPSA-N	300.318	0.625	0	40	DCAB	
Cn1cc(NC(=O)Cn2nc3c(cc2=O)CCCCC3)cn1	61720451	IRLCWHNTDYXULS-UHFFFAOYSA-N	301.350	0.884	0	40	DCAB	
CN(CC(=O)NCC1CCC1)C1=NS(=O)(=O)c2ccccc21	26139665	ZPWVYRWSGPVWNE-UHFFFAOYSA-N	321.402	0.984	0	40	DCAB	
NS(=O)(=O)c1ccc(NC[C@H]2COc3ccccc3O2)nc1	58060132	IBPPRRJIKKQJPN-JTQLQIEISA-N	321.358	0.981	0	40	DCAB	
COCCN(CC(N)=O)S(=O)(=O)c1cc(F)ccc1C	58202200	JIGJEGXMADLBLM-UHFFFAOYSA-N	304.343	0.257	0	40	DCAB	
Cc1ccc2nc(CS(=O)(=O)CC(=O)N(C)C)cc(=O)n2c1	44938253	AGFAUNNWRXPHBU-UHFFFAOYSA-N	323.374	0.006	0	40	DCAB	
O=C(NCc1ccc(N2CCOCC2)nc1)Nc1cn[nH]c1	45376021	BUDBISJQASKUPM-UHFFFAOYSA-N	302.338	0.963	0	40	DCAB	
Cc1ccc(-c2noc(Cn3nc(C(N)=O)ccc3=O)n2)cc1	69518530	ICLNPBUVAXKLTI-UHFFFAOYSA-N	311.301	0.749	0	40	DCAB	
Cc1cc(C(=O)NCC(=O)N2C[C@@H](C(N)=O)CC[C@H]2C)c(C)o1	68096380	ATRCZLZFHITEHB-SKDRFNHKSA-N	321.377	0.739	0	40	DCAB	
COc1ccc(CN(C)c2nn(C)c(=O)n(C)c2=O)cc1OC	7974397	NOYZBXHUJVJJLY-UHFFFAOYSA-N	320.349	0.133	0	40	DCAB	
C[C@H](C(N)=O)N1CCN(C(=O)Cc2ccccc2Cl)CC1	71830911	QGGCQEVMJNNXFV-LLVKDONJSA-N	309.797	0.901	0	40	DCAB	
CC(=O)N[C@@](C)(C(=O)N[C@@H]1CCc2nc(C)cn2C1)C1CC1	72254879	ZNEWOCDCWBLWAK-CZUORRHYSA-N	304.394	0.927	0	40	DCAB	
C[C@@H](NC[C@@H]1CCCN1c1cccnn1)C(=O)N1CCOCC1	72276706	BFAXVJPOEWNTIH-KGLIPLIRSA-N	319.409	0.282	0	40	DCAB	
Cc1nn(C)c(Cl)c1CN1CCO[C@H](Cn2cncn2)C1	72267547	RACBEMYNCMUCRE-NSHDSACASA-N	310.789	0.874	0	40	DCAB	
Cc1cnn(CCC(=O)N2CCN([C@@H]3CCC[C@H]3O)CC2)c1	72269252	PXMINRDLQLLSMB-HUUCEWRRSA-N	306.410	0.639	0	40	DCAB	
Cn1cc(-c2noc(-c3ccc(CNS(C)(=O)=O)o3)n2)cn1	84734843	JNHXOXREOOVPDV-UHFFFAOYSA-N	323.334	0.779	0	40	DCAB	
O=C(C[C@H]1NC(=O)NC1=O)NCc1ccc(-n2ccnc2)cc1	97990087	RGBDDWMVCYXGLK-GFCCVEGCSA-N	313.317	0.087	0	40	DCAB	
COCCn1nc(C)c(S(=O)(=O)N2CCOCC2)c1C	95947965	MOWMFZYLZVCCPE-UHFFFAOYSA-N	303.384	0.167	0	40	DCAB	
Cc1noc(C)c1CN(C)C(=O)c1ccc(S(N)(=O)=O)o1	95953877	JSDFNEXLLAQGRL-UHFFFAOYSA-N	313.335	0.804	0	40	DCAB	
CN1C[C@H](C(=O)N[C@H]2CCN(Cc3ccccc3)C2=O)CC1=O	95956343	YFHUAEIPKAVAMS-KGLIPLIRSA-N	315.373	0.382	0	40	DCAB	
Cc1nn(C)c(C)c1[C@@H]1CCCN1CCN1C(=O)CNC1=O	75132394	OCWLIKNSSDFOEP-LBPRGKRZSA-N	305.382	0.726	0	40	DCAB	
CN1C(=O)N[C@@](C)([C@@H]2CCCN(CCn3cccn3)C2)C1=O	89914262	LNQBNYBNJPXQRZ-DOMZBBRYSA-N	305.382	0.535	0	40	DCAB	
COCCNc1ccc(C[C@H]2CCCN(C(=O)CN)C2)nn1	72387254	MJNMFFJEMHMEHD-GFCCVEGCSA-N	307.398	0.275	0	40	DCAB	
Cc1nn(CCNC[C@]2(O)CNCCOC2)c(C)c1Cl	77518252	PJQPCWORWXKWIZ-ZDUSSCGKSA-N	302.806	0.094	0	40	DCAB	
COc1c(C(=O)N[C@@H]2CCCN(c3ncccn3)C2)cnn1C	1058181918	MCGPAWQDHMNKFI-LLVKDONJSA-N	316.365	0.618	0	40	DCAB	
COc1cn(CC(=O)NC[C@@H]2C[C@@H]3C=C[C@H]2C3)c(CO)cc1=O	71285423	CIOVCFSTYXBSCT-AGIUHOORSA-N	318.373	0.678	0	40	DCAB	
Cc1cnccc1N1CCCN(C(=O)C[C@@H]2COCCN2)CC1	72120696	VCKVJCPVDYGDRA-OAHLLOKOSA-N	318.421	0.807	0	40	DCAB	
CCC(C)(C)NC(=O)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1	47666055	PHHCXCFRFBKONN-MNOVXSKESA-N	316.423	0.327	0	40	DCAB	
COc1ccc(NC(=O)C(C)(C)CNS(C)(=O)=O)cn1	225959373	NPDMRVZNJLXFRS-UHFFFAOYSA-N	301.368	0.604	0	40	DCAB	
CN(CCO)C[C@@H]1COCCN1C(=O)c1cc(C2CC2)on1	85470265	CZBVGWMAKCTSRQ-GFCCVEGCSA-N	309.366	0.317	0	40	DCAB	
O=C(O)CN1CCC[C@]2(C[C@H](Nc3ncc(F)cn3)CO2)C1	96223727	OWZLOSMBRUCEMQ-FZMZJTMJSA-N	310.329	0.736	0	40	DCAB	
Cn1cc([C@@H]2CC(=O)NC23CCN(c2ncccn2)CC3)cn1	96199777	AZZFFKISQKPFSW-ZDUSSCGKSA-N	312.377	0.853	0	40	DCAB	
CCN1C[C@H]2CCN(C(=O)[C@@H]3CCCO3)CC[C@H]2S1(=O)=O	96145543	GGHRLEYHMRTMRE-FRRDWIJNSA-N	316.423	0.438	0	40	DCAB	
CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cccnc1)CCO2	96229542	SYGMYPCSMYQVCR-MRXNPFEDSA-N	319.361	0.172	0	40	DCAB	
COCCC(=O)N1CCN(CCc2ccccc2)[C@@H](C(N)=O)C1	257259438	KYITYZWWQLSOMC-OAHLLOKOSA-N	319.405	0.264	0	40	DCAB	
CNC(=O)c1cccc([C@@H]2CNCCN2Cc2cncnc2)c1	257242612	IDHYXAUNYAYICB-INIZCTEOSA-N	311.389	0.983	0	40	DCAB	
Nc1nccnc1[C@@H]1CN(C(=O)CCCn2cccn2)CCO1	257256521	KLVBFXBAAWXPMS-LBPRGKRZSA-N	316.365	0.636	0	40	DCAB	
CN(C)N(Cc1cccc(Cl)c1)[C@H]1CS(=O)(=O)C[C@@H]1O	575421238	NUOPCFDGZFUCKL-STQMWFEESA-N	318.826	0.777	0	40	DCAB	
O=C(CC1(O)CCC1)N1CC(F)(F)C[C@]2(CCNC2=O)C1	585093441	WWPDFJBXYMPKKJ-GFCCVEGCSA-N	302.321	0.665	0	40	DCAB	
COCCCNC(=O)CN(C)S(=O)(=O)c1ccccc1	16187821	VQBGMLZJPRBREB-UHFFFAOYSA-N	300.380	0.460	0	40	DCAB	
Cc1cc(NC(=O)[C@@H]2CCCN(c3ccc(=O)n(C)n3)C2)no1	75166425	BHQLNXWYLLNQPG-LLVKDONJSA-N	317.349	0.932	0	40	DCAB	
COc1cc(N2CCC[C@@H](C(=O)N3CCOCC3)C2)ncn1	408306637	AYXMUNNNLKXHQW-GFCCVEGCSA-N	306.366	0.560	0	40	DCAB	
COC(=O)CN1C(=O)/C(=C/c2ccc(OC)c(O)c2)NC1=S	8163727	AQSTWKOFLBCROA-UITAMQMPSA-N	322.342	0.631	0	40	DCAB	
NC(=O)[C@@]1(F)CCN(c2ccc3nnc(C(F)(F)F)n3n2)C1	1888842708	WYOUYGFDRBTNND-SNVBAGLBSA-N	318.234	0.547	0	40	DCAB	
O=C(c1cnco1)N1C[C@@H]2OCCN(c3ccccn3)[C@H]2C1	2056223493	OMFAEKLANYFAJL-AAEUAGOBSA-N	300.318	0.799	0	40	DCAB	
COCCNC(=O)[C@H]1C[C@@H]2[C@@H](CCN2C(=O)C2(F)CCC2)O1	1565549593	VCLZSBKPPCLQIL-IJLUTSLNSA-N	314.357	0.400	0	40	DCAB	
Cn1nnc2c(=O)n(CC(=O)Nc3ccccc3F)cnc21	12443920	VWSZDVCLLYGZDU-UHFFFAOYSA-N	302.269	0.303	0	40	DCAB	
Cc1ccc(CNC(=O)Cn2cnc3c(nnn3C)c2=O)cc1	12443944	VCMUSZBPVIJNHR-UHFFFAOYSA-N	312.333	0.150	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)N1CCC[C@H]1Cn1nccn1	618254723	FACOJTYGJRSXBI-NSHDSACASA-N	311.367	0.736	0	40	DCAB	
O=C(NCCc1cccnc1)C1=NN(c2ccccc2)C(=O)CN1	40516610	RXTGXPLWBRMTFW-UHFFFAOYSA-N	323.356	0.690	0	40	DCAB	
CS(=O)(=O)NCCCNCc1c[nH]nc1-c1cccnc1	51187442	NDUHLNHHSOIEEV-UHFFFAOYSA-N	309.395	0.501	0	40	DCAB	
CC(NCCc1c[nH]c2ccccc12)=C1C(=O)NC(=O)NC1=O	101043568	GPWZHTWALOVWAW-UHFFFAOYSA-N	312.329	0.940	0	40	DCAB	
O=CN[C@H](NC(=S)N1CCOCC1)C(Cl)(Cl)Cl	3137434	VHQDSWZDIKFDPA-ZCFIWIBFSA-N	320.629	0.635	0	40	DCAB	
COC(=O)C1=NN[C@]2(CC(=O)N(c3cccc(OC)c3)C2=O)C1	545843	PUUGHXZJNHUIGS-HNNXBMFYSA-N	317.301	0.220	0	40	DCAB	
Cc1c(Cl)c(C(=O)N[C@H](C)CN2CCOCC2)nn1C	22238449	PEHYFXPAFXLCIM-SECBINFHSA-N	300.790	0.832	0	40	DCAB	
Cc1cn2c(n1)CC[C@H](NC(=O)c1cnc3ccccn3c1=O)C2	97198543	PYBRQROJWKHZCX-LBPRGKRZSA-N	323.356	0.944	0	40	DCAB	
C[C@@H](CN1CCOCC1)NC(=O)c1ccccc1OCC(N)=O	46888364	JHGKTVSRFYFLKW-LBPRGKRZSA-N	321.377	0.001	0	40	DCAB	
O=C(Cn1cnnn1)Nc1ccc(CCN2CCCC2)cc1	56997873	ZYGHBGGTNGSANT-UHFFFAOYSA-N	300.366	0.950	0	40	DCAB	
CC[C@@]1(c2ccccc2)C(=O)N(C)C(=O)N(CC(=O)NC)C1=O	55175536	BRUXKWZRIMSPHO-MRXNPFEDSA-N	317.345	0.501	0	40	DCAB	
C[C@H](NC(=O)CCn1ccc(=O)[nH]c1=O)[C@@H]1C[C@@H]2CC[C@@H]1C2	101241367	USKHDVXOKRLKAH-LOWDOPEQSA-N	305.378	0.868	0	40	DCAB	
O=C(CN1CCS(=O)(=O)CC1)OCc1cccc(F)c1	58916859	HCBNIZCYTKGRNG-UHFFFAOYSA-N	301.339	0.599	0	40	DCAB	
O=C(c1cc(S(=O)(=O)N2CCOCC2)c[nH]1)N1CCCC1	12742130	DFSOWBLEGUBOFU-UHFFFAOYSA-N	313.379	0.272	0	40	DCAB	
NC(=O)[C@H]1CCCN1S(=O)(=O)c1cc(C(=O)O)cs1	13269905	HMJBXGSALOSJQA-SSDOTTSWSA-N	304.349	0.085	0	40	DCAB	
CCc1ccc(N2C[C@@H](C(=O)NCCNC(C)=O)CC2=O)cc1	22755764	COODDBHBZSYODJ-AWEZNQCLSA-N	317.389	0.854	0	40	DCAB	
COC(=O)c1[nH]n(-c2ccc(C(=O)O)cc2)c(=O)c1CCO	39947552	QIEOWDZGBORLJH-UHFFFAOYSA-N	306.274	0.185	0	40	DCAB	in-vitro
CCn1ncnc1[C@H]1CC(=O)Nc2c1c(C)nn2CC(=O)O	65381157	LPAILPBWYPQQDY-QMMMGPOBSA-N	304.310	0.362	0	40	DCAB	
CCOC(=O)COc1ccc(S(=O)(=O)NCCCO)cc1	409113493	GKZOSLSXHLIKFS-UHFFFAOYSA-N	317.363	0.289	0	40	DCAB	
CC1CCN(CN2C(=O)[C@@]3(CN4CCC3CC4)N=C2O)CC1	71795893	QCRNLUFXFKOKLX-INIZCTEOSA-N	306.410	0.896	0	40	DCAB	
CC(C)[C@@H](NC(=O)c1ccco1)C(=O)N[C@@H]1CCC(=O)N(C)C1	71915360	SWWQIGPUFZMOQQ-BXUZGUMPSA-N	321.377	0.771	0	40	DCAB	
CCOC(=O)[C@H]1C(=O)NC[C@]12CCN(C(=O)OC(C)(C)C)C2	95829444	ANLUMOXJLPUOJI-BMIGLBTASA-N	312.366	0.923	0	40	DCAB	in-vitro
COC(=O)c1ccc(NC(=O)CN2CC(=O)N(C)C2=O)cc1	36618539	AUBHWKFKHLZDTB-UHFFFAOYSA-N	305.290	0.306	0	40	DCAB	
NC(=O)Cc1ccc(NC(=O)CCN2C(=O)CCC2=O)cc1	32045432	PCTNDZLMMUVOFF-UHFFFAOYSA-N	303.318	0.192	0	40	DCAB	
CC(C)(C)CC(=O)NC[C@H]1OC[C@@H](NCc2ccccn2)[C@@H]1O	77263871	QDHIMCCZPSZXJT-FMKPAKJESA-N	321.421	0.852	0	40	DCAB	biogenic,in-vitro
O=C(NCC1CC1)[C@@H]1CN(c2ncc(F)cn2)C[C@H]2OCC[C@H]21	96064888	XUIRGUGDFUPHIM-BFHYXJOUSA-N	320.368	0.983	0	40	DCAB	
Cc1cnc(N2CC[C@H]3[C@H](C[C@@H](Cn4cncn4)N3C)C2)nc1	96185611	DQBQDSGCBASAQK-ILXRZTDVSA-N	313.409	0.976	0	40	DCAB	
COC(=O)[C@@H](C)[C@@H](C)S(=O)(=O)NC(=O)Cc1ccsc1	252479637	BJBATGZFRUTXQF-DTWKUNHWSA-N	319.404	0.934	0	40	DCAB	
CN1CCN([C@H]2CCN(C(=O)c3cscn3)CC[C@@H]2O)CC1	257338236	YWNUAMYYOCMANJ-KBPBESRZSA-N	324.450	0.356	0	40	DCAB	
COC(C)(C)C(=O)N1CC[C@H](O)[C@@H](N2CCOCC2)CC1	257263058	LOEXSFOQZPTENJ-STQMWFEESA-N	300.399	0.096	0	40	DCAB	
CC(=O)N1CCC2(CC1)C(=O)N(Cc1ccncc1)CCN2C	96077181	YZRZPEUIULWHJJ-UHFFFAOYSA-N	316.405	0.737	0	40	DCAB	
CNC(=O)C[C@]1(CO)CCCN1C(=O)CN(C)C1CCCC1	585279629	WKUVLUGPTMKOFO-INIZCTEOSA-N	311.426	0.350	0	40	DCAB	
CCOc1cc(N2CC[C@@H](n3cc(C(=O)O)nn3)C2)ncn1	564321624	NFYJTDPXLYOFBT-SECBINFHSA-N	304.310	0.616	0	40	DCAB	
CN1C(=O)N(C)C(=O)C2(Cc3cc(N)ccc3N(C)C2)C1=O	8791970	SGINMHZMCCVAGP-UHFFFAOYSA-N	302.334	0.298	0	40	DCAB	biogenic
COCC(=O)N1CCC(n2cnc3ncccc3c2=O)CC1	390832518	ZWLVBEVHBVARAR-UHFFFAOYSA-N	302.334	0.601	0	40	DCAB	
Nc1nc(N)nc(CN2C(=O)NC3(CCCCCC3)C2=O)n1	10032480	WHNSDKNSAYWAOZ-UHFFFAOYSA-N	305.342	0.181	0	40	DCAB	
Cc1ncnc(N2CCN(c3ccc4nncn4n3)CC2)c1C	881928783	RLCPNABSDFIDBB-UHFFFAOYSA-N	310.365	0.858	0	40	DCAB	
O=C(CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)N1CCOCC1	2086816551	VZORTMTXVKGVRG-KGLIPLIRSA-N	317.389	0.126	0	40	DCAB	
COc1ccc(CC(=O)N2CC(CN3C(=O)COC3=O)C2)cc1	575617547	WYOHKTMETCFQMC-UHFFFAOYSA-N	318.329	0.675	0	40	DCAB	
CCCCN1C(=O)NC(=O)/C(=C(/C)NC[C@@H]2CCCO2)C1=O	20333059	DYPMZRYQWSEXKI-OCUQMRJBSA-N	309.366	0.908	0	40	DCAB	
CCOC(=O)c1c(-c2ccccc2)nn(CC(N)=O)c1CO	1581147	KVCOABYCGFFYQJ-UHFFFAOYSA-N	303.318	0.704	0	40	DCAB	
CCn1cnnc1CNC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1	47020934	FGCMWYTUOBPUDV-NSHDSACASA-N	317.349	0.556	0	40	DCAB	
CC(=O)NCCNC(=O)c1ccc(S(=O)(=O)C(C)C)cc1	42298470	YKSQHIXSTWOQHE-UHFFFAOYSA-N	312.391	0.735	0	40	DCAB	
CN(C)C(=O)COc1cc(C(=O)NCc2ccco2)nn1C	57312654	QHUVSKRVLGODJQ-UHFFFAOYSA-N	306.322	0.410	0	40	DCAB	
CN(Cc1cnn(C)c1)C(=O)CN1C(=O)COc2ccccc21	24474641	MSZKRGZALIYYBN-UHFFFAOYSA-N	314.345	0.804	0	40	DCAB	
O=C(NCCn1ccnc1)N1CCN(c2ncccn2)CC1	43311703	LOHCBTSAVKMZRR-UHFFFAOYSA-N	301.354	0.205	0	40	DCAB	
C[C@@H]1CN(C(=O)c2cc(OCC(=O)N(C)C)n(C)n2)C[C@@H](C)O1	57312693	XEYDDMDZDPLGSV-GHMZBOCLSA-N	324.381	0.137	0	40	DCAB	
COc1ccccc1CNC(=O)COC(=O)C1=COCCO1	3219324	RGWODHGGWOGLNO-UHFFFAOYSA-N	307.302	0.743	0	40	DCAB	
Cn1cc(S(=O)(=O)N[C@@](C)(C(N)=O)c2ccccc2)cn1	58265990	WFGMINUNNKHMER-CYBMUJFWSA-N	308.363	0.099	0	40	DCAB	
C[C@@H](C(N)=O)S(=O)(=O)Cc1cc(Cl)c2c(c1)OCO2	44938199	JXJHFUAJQBHDHA-LURJTMIESA-N	305.739	0.857	0	40	DCAB	
CC(C)(C)CC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(N)=O	58332909	BCUXHTWQAYMKKQ-CYBMUJFWSA-N	319.405	0.752	0	40	DCAB	
O=C(CN1[C@@H]2CC[C@@H]1CC(O)(c1ccco1)C2)N1CCOCC1	100127756	CATFUYOYOMBTQI-ZIAGYGMSSA-N	320.389	0.953	0	40	DCAB	
O=C(NCCOc1ccccc1)NC[C@@H]1CCS(=O)(=O)C1	45654648	JJXNLUMERLNOQJ-LBPRGKRZSA-N	312.391	0.799	0	40	DCAB	
COc1ccc(NC(=O)CN(C)c2ncnc3[nH]cnc23)cn1	45978380	MZBIFOQRNVQLOT-UHFFFAOYSA-N	313.321	0.831	0	40	DCAB	
COc1cc(C)c(NC(=O)Cn2ccc(=O)[nH]c2=O)cc1OC	12915342	YFAZILQDFCVSCA-UHFFFAOYSA-N	319.317	0.501	0	40	DCAB	
C[C@H](N)[C@H]1CCCCN1S(=O)(=O)c1ccc(C(N)=O)cc1	63194028	OBXRXRYZEQJKMO-GXFFZTMASA-N	311.407	0.676	0	40	DCAB	
COc1ccc(CCN2CC(=O)N3CSC[C@H]3C2=O)cc1	4086248	UCGJVPPMSLGWPL-ZDUSSCGKSA-N	306.387	0.981	0	40	DCAB	biogenic
C[C@@H](Cn1ccnc1)NC(=O)N1CCC[C@H](c2nncn2C)C1	65449749	BKPOEHPOAYNSKS-STQMWFEESA-N	317.397	0.989	0	40	DCAB	
CC(=O)N1CCN(CCNC(=O)NCc2ccc(C)n2C)CC1	65428648	KMKSFSJSIWMAIC-UHFFFAOYSA-N	321.425	0.297	0	40	DCAB	
CN(C)C(=O)COC(=O)[C@H](c1ccccc1)N1CCC(O)CC1	65538216	GLFJGGYCKHIQAB-INIZCTEOSA-N	320.389	0.816	0	40	DCAB	
CCN(CC)C(=O)CN(C)S(=O)(=O)N1CCC[C@H](C)C1	65610248	KARRNGHQTHVHSG-LBPRGKRZSA-N	305.444	0.763	0	40	DCAB	
CCS(=O)(=O)NCCNc1ccc(-n2ccc(C)n2)nn1	19924018	ORVWUNXRRIOMJT-UHFFFAOYSA-N	310.383	0.322	0	40	DCAB	
CNC(=O)NC(=O)[C@H](C)Sc1nc(-c2ccncc2)n[nH]1	5531767	BBSSBWVMQYTWQV-ZETCQYMHSA-N	306.351	0.803	0	40	DCAB	
C[C@@H](OC(=O)CCn1c(=O)oc2ccccc21)C(=O)NC(N)=O	17600303	DCMALYLVMQQPJK-MRVPVSSYSA-N	321.289	0.111	0	40	DCAB	
Nc1nccnc1C(=O)OCC(=O)NC(=O)Cc1ccccc1	22108996	XKJQXEBDCRZSPO-UHFFFAOYSA-N	314.301	0.101	0	40	DCAB	
CCOC(=O)[C@](C)(O)CNS(=O)(=O)c1cc(F)cc(F)c1	95941946	ZENHMRFYKSISGI-GFCCVEGCSA-N	323.317	0.557	0	40	DCAB	
CCn1cc(S(=O)(=O)Nc2cncc(C(=O)OC)c2)cn1	89309920	UELSJNQHCBKKJX-UHFFFAOYSA-N	310.335	0.885	0	40	DCAB	
COC(=O)CNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21	75611263	KZDUFSRXXIPTOY-VDDIYKPWSA-N	315.395	0.001	0	40	DCAB	
Cc1cc(C(=O)NCCN2CCOCC2)c2c(C)nn(C)c2n1	28230725	KLQAAICOUMWMGA-UHFFFAOYSA-N	317.393	0.647	0	40	DCAB	
O=C(NC1CC1)c1nnc2n1C[C@H]1CN(CC3CC3)C[C@H]1C2	306135188	OKIYDJSPPXJWJL-VXGBXAGGSA-N	301.394	0.684	0	40	DCAB	
CCC(=O)N1C[C@]2(F)CN(CC3CCOCC3)C(=O)[C@]2(F)C1	306144996	ZUJJYVVVAJRFQK-HUUCEWRRSA-N	316.348	0.924	0	40	DCAB	
Cc1cc(=O)c(OCC(=O)NCCc2ccccn2)cn1C	524733593	XGANYDHIARIULW-UHFFFAOYSA-N	301.346	0.826	0	40	DCAB	
C[C@@H](C(N)=O)N1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]21	1032811306	XDYXPEMOCKSHSE-VNWOZHDDSA-N	303.406	0.437	0	40	DCAB	
CC(C)N[C@@H]1CO[C@H](CNS(=O)(=O)c2ccccc2)[C@H]1O	77264593	UXZWYVCWLDHLDX-MCIONIFRSA-N	314.407	0.091	0	40	DCAB	biogenic,in-vitro
Cn1cc(N2CC[C@H](N=c3nc(C4CCC4)[nH]o3)C2=O)cn1	560201389	XHZQFLDGYOTOGS-NSHDSACASA-N	302.338	0.710	0	40	DCAB	
C[C@H](O)CNS(=O)(=O)C[C@@H]1CCCN(C(=O)[C@@H]2C[C@@H]2C)C1	521396657	BWDCEALEUBHILD-WUHRBBMRSA-N	318.439	0.181	0	40	DCAB	
CN1CCN(C[C@H](CC(=O)NCc2ccccc2)C(=O)O)CC1	71280381	ISIHODBILGVKTA-HNNXBMFYSA-N	319.405	0.641	0	40	DCAB	
Cc1nnc(CNC(=O)c2cccnc2O[C@@H]2CCOC2)o1	244933342	CMQNYUAHFYYBMO-SNVBAGLBSA-N	304.306	0.871	0	40	DCAB	
O=C(N[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O)c1ccncc1	257280762	OMGNPVKNJFRJJO-RBSFLKMASA-N	305.378	0.426	0	40	DCAB	
CC(=O)N[C@H]1CCN(C(=O)CCc2cccnc2)CC[C@@H]1O	257239853	HRBRATSCQSKGRP-GJZGRUSLSA-N	305.378	0.502	0	40	DCAB	
O=S1(=O)C[C@H](O)[C@@H](NCCNCc2ccccc2Cl)C1	575421784	RMBVIRZBMXFHFS-STQMWFEESA-N	318.826	0.177	0	40	DCAB	
Cc1nocc1C(=O)N1C[C@@H]2C[C@@H](CC(=O)N3CCC3)O[C@@H]2C1	585109429	OSXNXIQHDYKJRX-SGMGOOAPSA-N	319.361	0.835	0	40	DCAB	
COC[C@@]1(CC(N)=O)CCCN1C(=O)c1ccnc(OC)c1	585276239	DZTQTPSUHWZGGF-HNNXBMFYSA-N	307.350	0.587	0	40	DCAB	
Cn1c(=O)c2c(NC(=O)c3cccs3)ccnc2n(C)c1=O	13011033	XOMLEPRVWLSEDU-UHFFFAOYSA-N	316.342	0.946	0	40	DCAB	
COCCn1c(N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C	2447801	OXYZYCSXCKBPIE-UHFFFAOYSA-N	321.381	0.070	0	40	DCAB	
COCCNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(F)cc1	9973983	SJNWEYMRVIJLJV-SECBINFHSA-N	304.343	0.255	0	40	DCAB	
COc1cnc(O[C@H]2CCN(CC(=O)N3CCCCC3)C2)nc1	2086945966	ZZKAOMPJCKHXJV-ZDUSSCGKSA-N	320.393	0.951	0	40	DCAB	
CC(=O)N1CCCc2ccc(NC(=O)C(=O)NCCO)cc21	5252402	MDXQOHMBLLCHEJ-UHFFFAOYSA-N	305.334	0.033	0	40	DCAB	
Cc1ccc(O[C@H]2CCN(S(=O)(=O)c3cn(C)cn3)C2)nn1	225432196	BIAWRRCYBIPYQC-NSHDSACASA-N	323.378	0.361	0	40	DCAB	
CCOC(=O)C1=NO[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]12	100165777	IQTJYXGILGFVMQ-ZYHUDNBSSA-N	318.285	0.503	0	40	DCAB	
Cc1cc(CN(C)CC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)no1	31656299	NAJIWPYPRJSOEW-GFCCVEGCSA-N	315.395	0.060	0	40	DCAB	
CCN(CC(=O)NC)C(=O)CCn1c(=O)oc2ccccc21	40539456	BTYDDYNXQUYLSC-UHFFFAOYSA-N	305.334	0.579	0	40	DCAB	
CC(C)[C@@H](NC(N)=O)C(=O)NCCc1ccc2c(c1)OCCO2	32999650	KNOOGQUYRUVLAV-CQSZACIVSA-N	321.377	0.809	0	40	DCAB	
CC(C)c1nc(CN(C)[C@H]2CCN(CCn3cncn3)C2)no1	78891745	DNHUMBRFAMYQTI-ZDUSSCGKSA-N	319.413	0.991	0	40	DCAB	
O=C(CN1CCC[C@@H](O)C1)N1CCN(Cc2ccccc2)CC1	52875716	DLRFNRDXICNGRK-QGZVFWFLSA-N	317.433	0.788	0	40	DCAB	
O=C(Cn1ccccc1=O)NCCNC(=O)c1ccc(O)cc1	53741711	SGCWDZIUSZTBAZ-UHFFFAOYSA-N	315.329	0.100	0	40	DCAB	
Nc1ncnc(S[C@@H]2CC(=O)N(c3ccccc3)C2=O)n1	102279753	OXHUGLBBJFKHJI-SECBINFHSA-N	301.331	0.878	0	40	DCAB	
CCOC(=O)CN(CC(=O)NC(=O)NC)Cc1ccc(C)cc1	58168494	IWNZCPWYEFNIJK-UHFFFAOYSA-N	321.377	0.816	0	40	DCAB	
CCCCn1nnnc1CN[C@H]1CCc2nc(CC)nn2C1	69819982	FDWLFGWHOGDAFP-NSHDSACASA-N	304.402	0.732	0	40	DCAB	
O=C1CCCN1CCCSc1nnnn1C[C@@H]1CCCO1	58023338	RKNYOLJAXNIVBG-NSHDSACASA-N	311.411	0.957	0	40	DCAB	
CCOc1ncccc1NC(=O)NC1CCN(CC(N)=O)CC1	48207507	DSQIIRWNSHDAMP-UHFFFAOYSA-N	321.381	0.552	0	40	DCAB	
O=C(NCCN1CCOCC1)NCc1cn2ccccc2n1	44946660	QWTNACFYCJOGNN-UHFFFAOYSA-N	303.366	0.466	0	40	DCAB	
C[C@@H](C(=O)NCCc1cnn(-c2ccccc2)c1)S(C)(=O)=O	44951499	ONAWKTYRTUZUET-LBPRGKRZSA-N	321.402	0.964	0	40	DCAB	
CNC(=O)Cc1noc(C(=O)NCc2ccc(OC)cc2)n1	44901349	JGKNSOJGIIUITO-UHFFFAOYSA-N	304.306	0.297	0	40	DCAB	
C[C@@H](NC(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)[C@H]1CCCO1	27893854	ZGYGEXLKSNNISN-PRHODGIISA-N	303.318	0.514	0	40	DCAB	
Cc1cc(NC(=O)CN2CCc3nn(C)c(=O)cc3C2)on1	72302393	FFWWPAQTONEGSR-UHFFFAOYSA-N	303.322	0.074	0	40	DCAB	
CS(=O)(=O)N1CCN(CCC(=O)NC2CCCCC2)CC1	28891696	MJCLMNKVZGLVOM-UHFFFAOYSA-N	317.455	0.403	0	40	DCAB	
CN1C[C@@H](C(=O)N2CCN(Cc3ccccn3)CC2)CC1=O	46176227	GSVBBPGGYWZJLQ-ZDUSSCGKSA-N	302.378	0.204	0	40	DCAB	
COCCNC(=O)NC(=O)CN1CCC[C@H]1c1cc(C)on1	12988711	IJJOXLPJERFALP-LBPRGKRZSA-N	310.354	0.592	0	40	DCAB	
CN1N=C(C(=O)Nc2ccc(Cl)c(C(N)=O)c2)CCC1=O	13006504	WJPMZEPBDKZTEN-UHFFFAOYSA-N	308.725	0.986	0	40	DCAB	
COC[C@@H](C)NC(=O)NCCc1ccc(S(N)(=O)=O)cc1	65436818	XZOKECVOUNZSRR-SNVBAGLBSA-N	315.395	0.211	0	40	DCAB	
CCN(Cc1ccc(F)c(F)c1)C(=O)CS(=O)(=O)NC	83598905	JHOFLKNUZXWOKO-UHFFFAOYSA-N	306.334	0.863	0	40	DCAB	
O=C(Cc1c[nH]c(=O)[nH]c1=O)N1CC[C@@H]1c1ccc(F)cc1	71714471	UWBVOIZCXQDZJB-GFCCVEGCSA-N	303.293	0.718	0	40	DCAB	
NC(=O)COc1cccc(CN2CCC[C@H]2Cn2cncn2)c1	69620759	PKGOORCPNZAVGQ-AWEZNQCLSA-N	315.377	0.807	0	40	DCAB	
CN(Cc1ccccc1)C[C@H](O)CN1CCN(CCO)CC1	69631574	IPMCJQOYKYPPHX-KRWDZBQOSA-N	307.438	0.089	0	40	DCAB	
COC(=O)N(C)CC(=O)N1CC[C@@H]2[C@H](CCC(=O)N2C2CC2)C1	95435073	IPHLLDSICAIIQR-DGCLKSJQSA-N	323.393	0.687	0	40	DCAB	
C[C@@H](CO)NC(=O)C(=O)Nc1cnn(Cc2ccccc2)c1	75110624	IJIMNPFTARPTHH-NSHDSACASA-N	302.334	0.367	0	40	DCAB	
Cc1cc(=O)[nH]c([C@H]2CCCN(C(=O)c3cnn(C)c3)C2)n1	72351259	MJLBXMKDYFPXSH-NSHDSACASA-N	301.350	0.832	0	40	DCAB	
Cn1cc([C@@H]2CN(C(=O)NCc3nccs3)C[C@H]2CO)cn1	562552303	YDOZMJUZAPSSQO-RYUDHWBXSA-N	321.406	0.794	0	40	DCAB	
CC(C)(O)C(C)(C)OB(O)c1cnc(N2CCCCC2=O)nc1	228942822	HGVOQFXXRCVNFE-UHFFFAOYSA-N	321.186	0.247	0	40	DCAB	
COC(=O)[C@H]1C[C@H](O)CN1Cc1cccc(-n2cccn2)c1	195578125	DDGYNJBPQVVMSH-LSDHHAIUSA-N	301.346	0.981	0	40	DCAB	
O=C(c1ccc(=O)[nH]n1)N1CCC[C@@H](Oc2cnccn2)C1	225468332	OXLNHBLDBOGSBC-SNVBAGLBSA-N	301.306	0.244	0	40	DCAB	
CN(C)C(=O)N1CCC2(CC1)[C@@H](c1cnn(C)c1)CC(=O)N2C	96061541	SFBMFZMVWUIZGD-CYBMUJFWSA-N	319.409	0.882	0	40	DCAB	
CNC(=O)[C@@H]1COC[C@H]2CN(Cc3ccc4c(c3)OCO4)C[C@@H]12	97953298	RRZYRBBQDGPUDE-MGPQQGTHSA-N	318.373	0.856	0	40	DCAB	
O=C(NC[C@H]1OC[C@@H](NC2CCCCC2)[C@@H]1O)c1ccncc1	96296133	SJHKLURYDSSIRF-OAGGEKHMSA-N	319.405	0.862	0	40	DCAB	biogenic,in-vitro
COc1cc(CCC(=O)N2CC[C@@]3(CCCO3)[C@@H](O)C2)on1	257259088	KWTUESPXUATVQH-WFASDCNBSA-N	310.350	0.758	0	40	DCAB	
NC(=O)CN1CCC2(CC1)C[C@@H](O)[C@H](c1ccccc1)NC2=O	257340315	ZFLXCNBAGWJZEZ-HIFRSBDPSA-N	317.389	0.176	0	40	DCAB	
Cc1c[nH]c([C@@H]2CN(C(=O)Cn3nc(C)ccc3=O)CCO2)n1	257337641	YTRQBFULOGNROJ-LBPRGKRZSA-N	317.349	0.183	0	40	DCAB	
CNC(=O)[C@H]1CN(C)CCN(C(=O)c2cc(F)ccc2OC)C1	257287338	PPMZTAXBLXZUBQ-NSHDSACASA-N	323.368	0.584	0	40	DCAB	
CCn1cc(C(=O)NC[C@]2(O)CCN(c3ncccn3)C2)cn1	257303261	SGKUJWCMFBSYEX-OAHLLOKOSA-N	316.365	0.064	0	40	DCAB	
CN(C)C[C@@]1(O)CCN(S(=O)(=O)c2ccc(F)c(F)c2)C1	257227793	FQXKBYWBJZQNSY-ZDUSSCGKSA-N	320.361	0.652	0	40	DCAB	
CCOCC(=O)N1Cc2ccnn2[C@@H](C(=O)NC2CCCC2)C1	575403174	FDGYFUYVSKAOFI-CQSZACIVSA-N	320.393	0.862	0	40	DCAB	
CC(C)N1CCc2oc(C(=O)NC[C@@H]3CN(C)CCO3)nc2C1	585112324	OPRGHKZJERBVEK-GFCCVEGCSA-N	322.409	0.502	0	40	DCAB	
CN(C)c1n[nH]c(CNS(=O)(=O)C[C@@]2(C)CC2(F)F)n1	907374586	CLFWOJNQLLXXFW-SECBINFHSA-N	309.342	0.335	0	40	DCAB	
O=C(C1CC(O)C1)N1CC[C@@H]2[C@@H]1CC(=O)N2Cc1ccncc1	585108104	CCEXPFGLSQSAOU-CVSAEHQPSA-N	315.373	0.554	0	40	DCAB	
C[C@]1(C(=O)NC2CCCC2)CN(C(=O)c2csnn2)CCO1	19746935	APACTKQSZXIXPO-CQSZACIVSA-N	324.406	0.828	0	40	DCAB	
CN(C)c1nccnc1O[C@@H]1CCCN(S(C)(=O)=O)C1	225507235	WKFRGROUPOKOGH-SNVBAGLBSA-N	300.384	0.345	0	40	DCAB	
CN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)C1(c2cccc(F)c2)CC1	643586259	QDTMLKQAFCFCDB-DFBGVHRSSA-N	323.364	0.684	0	40	DCAB	
CN1C(=O)[C@@H]2CN(c3ncnc4ccc(F)cc34)C[C@H]2C1=O	1888847425	CMYUGMWIGXBSGY-GHMZBOCLSA-N	300.293	0.820	0	40	DCAB	
CN1CCCC[C@]2(CN(C(=O)C3CCOCC3)CCO2)C1=O	2037978518	ZZPRFKXTZHDHKW-INIZCTEOSA-N	310.394	0.653	0	40	DCAB	
CC(C)N1C[C@@]2(CCN(C(=O)CN3CCCC3)C2)COCC1=O	2037984511	CYXRPUVITBDGOP-KRWDZBQOSA-N	323.437	0.568	0	40	DCAB	
CN(C)[C@@H]1CCN(C(=O)C2CC(O)C2)[C@H]1Cc1cnn(C)c1	1565549326	VNKUSOLXJPZCJH-CVSAEHQPSA-N	306.410	0.265	0	40	DCAB	
CC(C)N(C)CC(=O)N1CC[C@H]2OCC[C@@]2(C(=O)N(C)C)C1	1565549713	ACXLNOLLZJETHL-CZUORRHYSA-N	311.426	0.422	0	40	DCAB	
COC[C@H]1CC2(CCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)CC2)CN1C	1565542467	DCJSCUISPRWYCJ-KBXIAJHMSA-N	308.422	0.838	0	40	DCAB	
COC(=O)C1=NN[C@H]2C(=O)N(c3cc(C)ccc3C)C(=O)[C@@H]12	18006579	GUTVTRKIDBAZQV-GHMZBOCLSA-N	301.302	0.294	0	40	DCAB	
O=C1NC2=C(C(=O)N(CCCO)C2)[C@H](c2cccc(F)c2)N1	12113440	VZBNIRLYWMYWLI-ZDUSSCGKSA-N	305.309	0.658	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CCCN(CC(=O)NC2CCCCC2)C1	76949756	CLWHKZPPDJTHBE-CYBMUJFWSA-N	317.455	0.449	0	40	DCAB	
CC(=O)c1c(C)[nH]c(C(=O)NCCCNS(C)(=O)=O)c1C	31216728	UNPXZLOYKIYJKM-UHFFFAOYSA-N	315.395	0.503	0	40	DCAB	
COc1ccc(OC)c([C@@H](O)CNC(=O)c2nccnc2N)c1	31333066	ZMOMPKZDQSVEMN-NSHDSACASA-N	318.333	0.539	0	40	DCAB	
C[C@@H]1CCCCN1C(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C	40489765	TYFBDVBWTZQKOV-SNVBAGLBSA-N	316.361	0.647	0	40	DCAB	
CS(=O)(=O)CCN1CCN(Cc2ccc3c(c2)CCO3)CC1	40466358	VCILSHHBMKXPGW-UHFFFAOYSA-N	324.446	0.784	0	40	DCAB	
CC(C)(C)NC(=O)COC(=O)c1cccc(-n2cnnn2)c1	12096043	HIYGAFKNRYODBC-UHFFFAOYSA-N	303.322	0.734	0	40	DCAB	
Cc1ccn2ncc(C(=O)N(C)CCN3CCCC3=O)c2n1	84248043	WINTVPGHSBLUNF-UHFFFAOYSA-N	301.350	0.732	0	40	DCAB	
CC(=O)N1CCC(NC(=O)Cn2nnc3ccccc32)CC1	42761648	DLRWPAUKCISTNQ-UHFFFAOYSA-N	301.350	0.558	0	40	DCAB	
CN(C[C@H]1COc2ccccc2O1)C(=O)C1=NN(C)C(=O)CC1	24661319	WRABPUVDGSBSCP-NSHDSACASA-N	317.345	0.893	0	40	DCAB	
N=C1NN(c2ccccc2)C(=O)/C1=C\NC(=S)C(N)=S	104304289	CCSKAFJUVYEJOH-VURMDHGXSA-N	305.388	0.602	0	40	DCAB	
CCN(Cc1ccccc1)C(=O)COC(=O)[C@@H]1CCC(=O)N1	3272861	UOJAHHZTHOANCQ-ZDUSSCGKSA-N	304.346	0.857	0	40	DCAB	
Cc1noc(C)c1COC(=O)Cn1cnc2c(cnn2C)c1=O	21598217	GGWLPRJNHCZZRG-UHFFFAOYSA-N	317.305	0.478	0	40	DCAB	
O=C(NCCc1ccccc1F)N[C@H]1CCS(=O)(=O)C1	48276326	BCGJQDPAAYKVEO-NSHDSACASA-N	300.355	0.855	0	40	DCAB	
CCNC(=O)[C@@H]1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1	28209378	VXYLUBJJZUOXLT-LBPRGKRZSA-N	310.375	0.811	0	40	DCAB	
C[C@H](CNC(=O)c1ccc(=O)n(Cc2ccccc2)n1)N(C)C	46274660	MFCMOCYUVINAEN-CYBMUJFWSA-N	314.389	0.972	0	40	DCAB	
COC[C@@H](C)NC(=O)CSc1nnnn1-c1ccc(O)cc1	3459003	JLTFGJGMMFAWNV-SECBINFHSA-N	323.378	0.611	0	40	DCAB	
CC(C)(C)[C@@H](O)CN1CCN(Cc2nnnn2C2CC2)CC1	69653242	TXNBFYHJYBJLHN-ZDUSSCGKSA-N	308.430	0.533	0	40	DCAB	
O=C(OCC(=O)N1CCCC1)c1n[nH]c(=O)c2ccccc12	5166075	TXRNUTWQCKSEMF-UHFFFAOYSA-N	301.302	0.702	0	40	DCAB	
Cc1ccc(NC(=O)/C=c2\[nH]c(=O)/c(=C\C(=O)O)s2)cc1C	5242803	AMBFEEZRCMYZON-NBPRNCBBSA-N	318.354	0.338	0	40	DCAB	
CNC(=O)NC(=O)Cn1nnc(-c2ccc(C(C)C)cc2)n1	5255242	OSGMKWFSAZUZNO-UHFFFAOYSA-N	302.338	0.919	0	40	DCAB	
CCN(CC)CCNCc1ccc(OCC(N)=O)c(OC)c1	22075343	KTLBSTHGEKBUAO-UHFFFAOYSA-N	309.410	0.991	0	40	DCAB	
CN(Cc1nnc(C2CC2)o1)[C@@H]1CCN(CC(=O)NC2CC2)C1	83867849	MHTKAWPRMNRFDA-CYBMUJFWSA-N	319.409	0.732	0	40	DCAB	
Cc1cc(NC(=O)[C@H](C)N[C@@H]2CCc3nc(C)nn3C2)on1	72268017	LOQWVOYMFSUCGD-GXSJLCMTSA-N	304.354	0.815	0	40	DCAB	
CNC(=O)NCC(=O)N1CCN(c2cccc(OC)c2)CC1	89561923	ZNAJBXSIXVZHLO-UHFFFAOYSA-N	306.366	0.273	0	40	DCAB	
COC(=O)[C@H]1C[C@H](N2CCN(c3ccccn3)CC2)[C@H](O)C1	75104340	NUWLGYXSMBDISC-MELADBBJSA-N	305.378	0.516	0	40	DCAB	
O=C1NC[C@@H](C(=O)NCc2cccnc2N2CCCCC2)N1	89773257	LWVLHKKMEMYJFB-LBPRGKRZSA-N	303.366	0.370	0	40	DCAB	
CC(C)c1n[nH]c([C@H]2CN(C(=O)c3cnns3)CCO2)n1	89893539	AGYDXCRNGFAWAZ-MRVPVSSYSA-N	308.367	0.993	0	40	DCAB	
C[C@@H]1CN(C)CCN1C(=O)c1ccc(N2CCOCC2)nc1	89938576	GBORODOCRMALHE-CYBMUJFWSA-N	304.394	0.694	0	40	DCAB	
CCCNC(=O)CSc1nnc([C@H]2CCS(=O)(=O)C2)o1	32777765	CYAWEPIHKGMBNU-QMMMGPOBSA-N	319.408	0.590	0	40	DCAB	
O=S(=O)(NCc1ccccn1)c1ccc2no[n+]([O-])c2c1	35606298	IFGTZVCGSQOYGW-UHFFFAOYSA-N	306.303	0.335	0	40	DCAB	
COc1ccc(/C=C(\NC(C)=O)C(=O)NCCC(=O)O)cc1	33895470	XBJBLALDXSAKCQ-LCYFTJDESA-N	306.318	0.763	0	40	DCAB	
CN1CCN(S(=O)(=O)c2ncn(C)c2Br)CC1	218816604	YMHDWRZTXXXOAP-UHFFFAOYSA-N	323.216	0.119	0	40	DCAB	
O=C(CN1CCCC1=O)N1CCC(O)(c2cccnc2F)CC1	72340037	NIVUQOUXNSHFSK-UHFFFAOYSA-N	321.352	0.653	0	40	DCAB	
CC(C)CNS(=O)(=O)CCn1cccc(C(=O)O)c1=O	225792348	QONNKAIZKDRSEV-UHFFFAOYSA-N	302.352	0.122	0	40	DCAB	
COC(=O)c1ccc(C(=O)N[C@@H]2CC(=O)N(C3CC3)C2)cc1	75158417	FPPPXXSZHHFEES-GFCCVEGCSA-N	302.330	0.966	0	40	DCAB	
CCN1CC[C@H]2CC[C@@H](C1)N2C(=O)C(=O)Nc1cc(C)n(C)n1	133341886	UBRKSYXNUPNDCD-OLZOCXBDSA-N	319.409	0.752	0	40	DCAB	
CS(=O)(=O)N1C[C@@H]2CCN(C(=O)c3cccc(F)c3)[C@@H]2C1	96246078	OTJJDVMTWGMFGR-WCQYABFASA-N	312.366	0.932	0	40	DCAB	
O=S(=O)(Cc1ccccc1)NC[C@H]1Cn2ccnc2CO1	96112842	BEIWXVRSCQRVBA-ZDUSSCGKSA-N	307.375	0.902	0	40	DCAB	biogenic,in-vitro
C[C@H](C(=O)N[C@@H]1CCC[C@H]1O)N1C(=O)[C@@H]2CCCC[C@H]2C1=O	331799365	LPZVQXVORJMEER-SYLRKERUSA-N	308.378	0.580	0	40	DCAB	
C[C@H](C(=O)O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1	237439734	NINFOKPSIMLISW-LLVKDONJSA-N	309.341	0.855	0	40	DCAB	
Cc1cc([C@@H]2CN(S(=O)(=O)c3cn[nH]c3)CCO2)nc(C)n1	257304035	SJURSLKBFVWHCI-ZDUSSCGKSA-N	323.378	0.579	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H]1c1cnc(N2CCOC2=O)cn1	257213032	CFXNLXDVNPTCBY-JTQLQIEISA-N	312.351	0.530	0	40	DCAB	
CC(=O)N1CCC[C@]1(CO)CC(=O)N(C)Cc1cc(C)on1	585281559	ZHVLFHUFUOSCCL-OAHLLOKOSA-N	309.366	0.705	0	40	DCAB	
CNC(=O)CC[C@@]1(OC)CCCN(C(=O)c2cncc(C)n2)C1	585279545	ZXJRKKRVBRUZMW-INIZCTEOSA-N	320.393	0.932	0	40	DCAB	
CC(=O)Nc1nc2c(s1)CN(S(=O)(=O)C1CC1)CC2	77142069	HPBQSOPXQIDKDT-UHFFFAOYSA-N	301.393	0.952	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)N[C@H]2CCNCC2(C)C)o1	515300413	FXLYFGDGZFEKEG-JTQLQIEISA-N	315.395	0.306	0	40	DCAB	
CC1=CC[C@H](C(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1	5767120	NZNWCYFBFHHMLM-MTWVNVMRSA-N	316.394	0.328	0	40	DCAB	biogenic,in-vitro
O=C(c1nn2cccnc2c1Cl)N1CCn2ncnc2C1	19404218	DPGHMOQSJOWVFY-UHFFFAOYSA-N	303.713	0.630	0	40	DCAB	
CCN1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)CC1	19936427	VMLXOWQOIPRAMN-UHFFFAOYSA-N	311.363	0.447	0	40	DCAB	
Cc1cc(C(=O)N2CCN(C(=O)CC3(N)CCC3)CC2)on1	152207524	DANSYVGTSSNURU-UHFFFAOYSA-N	306.366	0.539	0	40	DCAB	
CCN=c1nc(N2CCN(c3ncc(F)cn3)CC2)cc(C)[nH]1	1888843332	LWBCKRFGUOEOMD-UHFFFAOYSA-N	317.372	0.894	0	40	DCAB	
COC(=O)c1cccc(CN2CCN(S(C)(=O)=O)CC2)c1	32490483	TWMNDAPOGWZTAO-UHFFFAOYSA-N	312.391	0.550	0	40	DCAB	
O=C([C@H]1CN(CCn2cccn2)CCO1)N1CCSCC1	2087130521	CUFYOLRJDVWSIE-CYBMUJFWSA-N	310.423	0.159	0	40	DCAB	
COCCN1C[C@@H]2CN(C(=O)c3ccncc3OC)C[C@@H]2C1=O	1565554553	VFWIJCCTOXDBMP-YPMHNXCESA-N	319.361	0.267	0	40	DCAB	
CNC(=O)[C@@]1(n2cccn2)CCCN(C(=O)c2cnccn2)C1	2055772511	OVSLOUHARHNJGM-OAHLLOKOSA-N	314.349	0.051	0	40	DCAB	
CCn1cc(CN2Cc3ccnn3C[C@@H](C(=O)N(C)C)C2)cn1	2055713282	SXEKAEKSUPBPQK-AWEZNQCLSA-N	316.409	0.820	0	40	DCAB	
C[C@@H](C(=O)O)N1CC[C@@]2(CCC1=O)NC(=O)c1cccnc1N2	12085896	GDNHGBQVDVKVMU-BJOHPYRUSA-N	318.333	0.419	0	40	DCAB	
Cn1c(=O)[nH]c(=O)c2ccc(C(=O)NCCC3CCCC3)nc21	31931697	IOBHENULOZOSHD-UHFFFAOYSA-N	316.361	0.932	0	40	DCAB	
Cc1cc(COC(=O)CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)on1	101815436	VZWXEPAPHBGNJX-NUZBWSBOSA-N	316.313	0.833	0	40	DCAB	
C[C@@H](NS(=O)(=O)N1CCOCC1)c1ccc2c(c1)OCO2	32900098	IUIWEBMBYSXLIY-SNVBAGLBSA-N	314.363	0.643	0	40	DCAB	
Cc1cnc(CN(C)[C@H]2CCN(C[C@H](O)Cn3cccn3)C2)o1	84258806	VYVUGDXFJYNVGB-GJZGRUSLSA-N	319.409	0.747	0	40	DCAB	
Cc1n[nH]c([C@@H]2CN(C(=O)CCCn3cccn3)CCO2)n1	76045169	LOLZTFBUCZCOKH-LBPRGKRZSA-N	304.354	0.690	0	40	DCAB	
CC1=C(C(N)=O)[C@@H](c2cn(C)nc2C)N2C(=O)CSC2=N1	2730637	BZHZPLWNAWEJQY-LLVKDONJSA-N	305.363	0.474	0	40	DCAB	
O=C(c1ccc(O)nn1)N1CCN(C(=O)c2ccco2)CC1	543910	RQVWZKUKRPRLSO-UHFFFAOYSA-N	302.290	0.373	0	40	DCAB	
CC(=O)c1cccc(OC[C@H](O)CN2C(=O)NC(C)(C)C2=O)c1	24087743	AERWWOFIXUPURU-GFCCVEGCSA-N	320.345	0.959	0	40	DCAB	
O=C1CN(C(=O)CS(=O)(=O)c2ccc(Cl)cc2)CCN1	57676597	KSDMVGWGADQYDO-UHFFFAOYSA-N	316.766	0.072	0	40	DCAB	
COc1ccc2cc(C(=O)NCCNS(C)(=O)=O)[nH]c2c1	58377719	DCTCEHKOVLPWFN-UHFFFAOYSA-N	311.363	0.456	0	40	DCAB	
O=C1CN(C(=O)COC(=O)c2cc3c(s2)CCC3)CCN1	13162591	HVOJYUAOZLPDJP-UHFFFAOYSA-N	308.359	0.352	0	40	DCAB	
COc1ccc(CC(=O)NC[C@@H]2CN(C)CCO2)cc1OC	65495763	YLADYAHRAMXQSQ-CYBMUJFWSA-N	308.378	0.693	0	40	DCAB	
O=C(CN1CCN(C(=O)/C=C/c2ccco2)CC1)NC1CC1	14118255	QUXRWPNIMLQUAT-AATRIKPKSA-N	303.362	0.716	0	40	DCAB	
CCS(=O)(=O)Nc1ccc(NC(=O)C2(C(N)=O)CC2)cc1	69670167	RHVRQNFBIHCJAA-UHFFFAOYSA-N	311.363	0.652	0	40	DCAB	
O[C@@H](CN1CCO[C@H](Cn2cncn2)C1)c1ccc(F)c(F)c1	69814098	HIGJVYURWLLGRM-WFASDCNBSA-N	324.331	0.991	0	40	DCAB	
O=C1NC(=O)[C@@H](CC(=O)N2CCO[C@@H](c3ccccc3)C2)N1	97603274	QAYVVOFXGGKFCE-VXGBXAGGSA-N	303.318	0.185	0	40	DCAB	
CCCn1nccc1NC(=O)N[C@]1(C)CCS(=O)(=O)C1	75109198	LHYZUVOILRDUAP-GFCCVEGCSA-N	300.384	0.992	0	40	DCAB	
CCn1c(N2CCN(C(C)=O)CC2)nc2c(C)nn(C)c2c1=O	28556802	GYNLAYNQJOHBPV-UHFFFAOYSA-N	318.381	0.127	0	40	DCAB	
C[C@H](CS(C)(=O)=O)NS(=O)(=O)c1ccccc1C(=O)O	517930833	MXRHLQIOHXZVIH-MRVPVSSYSA-N	321.376	0.096	0	40	DCAB	
CCCNC(=O)CN1C(=O)N(C)c2ccccc2S1(=O)=O	521396176	NGFWLFANNMPCDV-UHFFFAOYSA-N	311.363	0.773	0	40	DCAB	
Cc1ccc(NC(=O)C(=O)NCC2(O)CCOCC2)cc1F	70639002	FCSVEIMHMXIMIH-UHFFFAOYSA-N	310.325	0.730	0	40	DCAB	
Cc1nc(CN2CCC[C@@H](NS(=O)(=O)C3CC3)C2)no1	372633994	CXTJAIQRKODMQU-SNVBAGLBSA-N	300.384	0.424	0	40	DCAB	
O=C1NC(=O)[C@@H]2[C@@H]1Sc1[nH]c(=O)sc1[C@@H]2c1ccco1	136123992	ZBSYMJOOCQVTLP-VQVTYTSYSA-N	308.340	0.908	0	40	DCAB	
CCNC(=O)[C@]1(C)CC(c2cnc(N3CCOCC3)nc2)=NO1	226085067	YTZIYNZBKZVYDR-HNNXBMFYSA-N	319.365	0.332	0	40	DCAB	
Cc1ccc(O[C@H]2CCCN(C(=O)c3ccc(=O)[nH]n3)C2)nn1	225459809	ASGMMGCCXYTVAM-NSHDSACASA-N	315.333	0.552	0	40	DCAB	
O=C1[C@@H](Nc2ncncc2Br)CCCN1CCO	195566598	BXIKQUYVRNBIQE-VIFPVBQESA-N	315.171	0.634	0	40	DCAB	
COCC(=O)N1CC[C@@H](OC)[C@H]2CN(Cc3ccncc3)C[C@H]21	96206468	JKPFSVPQGIXJMS-ARFHVFGLSA-N	319.405	0.776	0	40	DCAB	
CN(C)C(=O)N1CCOC[C@]2(C[C@@H](CN3CCCC3)CO2)C1	96052047	XMZKDOBLTGFUOH-HOCLYGCPSA-N	311.426	0.871	0	40	DCAB	
Cc1cc(CN2Cc3ncn(C)c3[C@@H](C(=O)N(C)C)C2)no1	248016268	QKEBEAKNOPSWJG-LBPRGKRZSA-N	303.366	0.904	0	40	DCAB	
CN(C)C(=O)[C@]1(c2cnccn2)CCCN1Cc1c[nH]cn1	257264662	LVMSDZOVKPOIDC-OAHLLOKOSA-N	300.366	0.779	0	40	DCAB	
Cc1nccc([C@@H]2CCCN(CC(=O)N3CCOCC3)C2)n1	257326645	WYAZNAJFHRYQTD-CQSZACIVSA-N	304.394	0.823	0	40	DCAB	
COCC(=O)N1C[C@@H](C)[C@@]2(CCN(Cc3cccnc3)C2=O)C1	96201735	HTRGDVCSWAAQGP-CXAGYDPISA-N	317.389	0.925	0	40	DCAB	
CNC(=O)CC[C@]1(O)CCCN(C(=O)/C=C/c2cnc[nH]2)C1	585289968	YKBXDVRPGSDTBN-NHZBNJEXSA-N	306.366	0.303	0	40	DCAB	
Cn1nncc1C(=O)N1CCS(=O)(=O)C[C@H]1C(C)(C)C	905905654	YTYKGHILWHBUTE-JTQLQIEISA-N	300.384	0.100	0	40	DCAB	
CCn1ccnc1N1CCN(C(=O)c2cn(C)nc2OC)CC1	62007452	XLWBUUWJCRCLKU-UHFFFAOYSA-N	318.381	0.608	0	40	DCAB	
CC(=O)N1C[C@@H]2CN(C3=NS(=O)(=O)c4ccccc43)C[C@@H]2C1	1647371553	LGCHLURGTHZGPS-TXEJJXNPSA-N	319.386	0.546	0	40	DCAB	
O=C([C@H]1CCCO1)N1CCC[C@H]1c1ncc2c(n1)CCNC2	19292341	MRSKOBZLDXWAHG-UONOGXRCSA-N	302.378	0.965	0	40	DCAB	
COC(=O)c1cc(NC(=O)/C=C\C(=O)O)cc(C(=O)OC)c1	6007944	MQDKTNLPPBONNN-ARJAWSKDSA-N	307.258	0.839	0	40	DCAB	
COc1ccnc(CNC(=O)N2CC[C@@]3(CCN(C)C3)C2)n1	566142397	BRXLVLAXYRUIQC-OAHLLOKOSA-N	305.382	0.722	0	40	DCAB	
CNC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)OC[C@@H]2C)cc1	28058245	BXWODIQGKAEIJW-QWRGUYRKSA-N	312.391	0.844	0	40	DCAB	
CN1C[C@@]2(COCC1=O)CN(Cc1ccc(F)cc1)CCO2	2037980837	JVRCNRHTMOLDBH-INIZCTEOSA-N	308.353	0.885	0	40	DCAB	
CN1CCO[C@H]2CN(C(=O)Cn3cc(Cl)cn3)CC[C@H]2C1	1565547575	LNYRUIOXAXVNHK-AAEUAGOBSA-N	312.801	0.716	0	40	DCAB	
O=C(CCF)N1CC[C@H]2C[C@H](C(=O)N3CCCO3)O[C@@H]2C1	1565548213	ZVJJDTMPRZECGE-QJPTWQEYSA-N	300.330	0.516	0	40	DCAB	
COc1cccc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)c1OC	4504494	XVWYWLFGJUYDRF-JTQLQIEISA-N	313.375	0.963	0	40	DCAB	
O=C(NCCn1ncccc1=O)c1cnn(-c2ccccc2)n1	38488147	BIZRKWVMMDCFEC-UHFFFAOYSA-N	310.317	0.254	0	40	DCAB	
Cc1noc(CNC(=O)CCn2cnc3ccccc3c2=O)n1	44454786	ZNVJFEKHWXMWMJ-UHFFFAOYSA-N	313.317	0.794	0	40	DCAB	
Cc1cc(=O)n2nc(C(=O)Nc3ccc4c(c3)OCO4)nc2[nH]1	101478393	OMOVNDXBDQHQCR-UHFFFAOYSA-N	313.273	0.707	0	40	DCAB	
CCOC(=O)c1nnn(-c2nonc2N)c1-c1ccncc1	139787	DIFSQYBBNDTZBC-UHFFFAOYSA-N	301.266	0.471	0	40	DCAB	
NC(=O)NC(=O)CCN1CCC(C(=O)Nc2ccccn2)CC1	40554269	RJANFQZWPBBAQO-UHFFFAOYSA-N	319.365	0.317	0	40	DCAB	
O=C(Cn1cnnn1)NCc1ccc(OC[C@@H]2CCCO2)cc1	40534224	NXDURDCPOFQEMM-AWEZNQCLSA-N	317.349	0.547	0	40	DCAB	
O=S1(=O)CC[C@H](CNS(=O)(=O)c2ccc(F)cc2)C1	32771426	QCZFMNRKRVFMPW-SECBINFHSA-N	307.368	0.539	0	40	DCAB	
CCn1c(SCC(=O)NCCOC)nc2ncccc2c1=O	32885482	AVBZRDZNBLDYSV-UHFFFAOYSA-N	322.390	0.666	0	40	DCAB	
O=C1OCC[C@@H]1N1CCN(C[C@H](O)COc2ccccc2)CC1	69771882	DEBLDWGTTVAVKL-HOCLYGCPSA-N	320.389	0.359	0	40	DCAB	
CN(C)C(=O)CNC(=O)CCC(=O)c1ccc2c(c1)OCCO2	60796682	DWAYTMZXNXKANF-UHFFFAOYSA-N	320.345	0.625	0	40	DCAB	
COC(=O)c1ccc2c(c1)CCN2C(=O)[C@@H]1CCS(=O)(=O)C1	32900760	BBRBTADFMINBJX-GFCCVEGCSA-N	323.370	0.797	0	40	DCAB	
Cc1cc2nc(Cl)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2cc1C	4830507	PBPXFLSTTJFFOD-QNWHQSFQSA-N	312.753	0.918	0	40	DCAB	
COC(=O)[C@@H](CC(C)C)NC(=O)c1ccc(OCC(N)=O)cc1	24726845	MWIQEEYLFOUOPB-CYBMUJFWSA-N	322.361	0.868	0	40	DCAB	
Nc1nccnc1C(=O)NCc1ccnc(N2CCOCC2)c1	25291109	QHZDOMMJDMJSBF-UHFFFAOYSA-N	314.349	0.220	0	40	DCAB	
Cn1c(=O)n(CC(=O)N2CCC[C@@H](C(N)=O)C2)c2ccccc21	44896817	NDKCVGAWNGTKNF-LLVKDONJSA-N	316.361	0.064	0	40	DCAB	
Cc1cc([C@H](C)NC(=O)CN2CCS(=O)(=O)CC2)c(C)o1	58289674	HLBXLUPZXWULFS-NSHDSACASA-N	314.407	0.804	0	40	DCAB	
COc1ccc(Cl)cc1CNC(=O)Cn1ccc(=O)[nH]c1=O	44953734	RCUWLWNGSURRNR-UHFFFAOYSA-N	323.736	0.515	0	40	DCAB	
COc1ncccc1CNC(=O)NCCN1C[C@H](C)O[C@H](C)C1	44953749	NVAQNIJYRYKKIX-BETUJISGSA-N	322.409	0.999	0	40	DCAB	
Cc1cc(C)n2ncc(C(=O)NC[C@H]3CCS(=O)(=O)C3)c2n1	44908739	RNFSICYGNIVDII-LLVKDONJSA-N	322.390	0.511	0	40	DCAB	
O=C1C[C@@H](N(C(=O)c2ccc3c(c2)OCO3)C2CC2)C(=O)N1	58365443	IYGWXQJZDQKDJD-SNVBAGLBSA-N	302.286	0.435	0	40	DCAB	
CN1C[C@@H](C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)CC1=O	46147911	NDARZRZEJYSWRG-LSDHHAIUSA-N	301.390	0.855	0	40	DCAB	
CCOC[C@H](O)CN1CCN(C(=O)c2ccccc2F)CC1	69814816	AOCRKVKLKYPVRS-CYBMUJFWSA-N	310.369	0.981	0	40	DCAB	
CN1C(=O)N(CC(=O)Nc2ccnn2C)C(=O)C12CCCCC2	65498110	LSNPWKKLSVNFJN-UHFFFAOYSA-N	319.365	0.956	0	40	DCAB	
CN1N=C(C(=O)N2CCNC(=O)[C@@H]2c2ccccc2)CCC1=O	65563304	MPSGUOKMWHXWFV-AWEZNQCLSA-N	314.345	0.294	0	40	DCAB	
O=C(Cn1nnc(-c2ccccc2Cl)n1)N1CCNC1=O	4763420	KBTIZBNUGKRGNQ-UHFFFAOYSA-N	306.713	0.545	0	40	DCAB	
COc1cccc(CNC(=O)CN(C)CC(=O)NC(C)C)c1	7794884	NQRLVVMAEVKBNV-UHFFFAOYSA-N	307.394	0.768	0	40	DCAB	
CCNC(=O)CNC(=O)CSc1nnc(NCC)s1	8250825	CVHJCNSXJITLPH-UHFFFAOYSA-N	303.413	0.314	0	40	DCAB	
CN1CCO[C@H](CNCc2ccccc2N2CCOCC2)C1	69653653	YOKFEGOJAJTDGY-MRXNPFEDSA-N	305.422	0.943	0	40	DCAB	
CCOc1ccc(N2CCN(Cc3nccn3C)CC2)nn1	97082481	DMWNKIYOJIBLBR-UHFFFAOYSA-N	302.382	0.931	0	40	DCAB	
NC(=O)COc1ccccc1C(=O)Nc1ccnc2ccnn12	72273365	XQKZWUIDTBVHOB-UHFFFAOYSA-N	311.301	0.846	0	40	DCAB	
Cc1cccc(C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)n1	73893442	FDCBGQAJTPJDBC-CQSZACIVSA-N	303.362	0.853	0	40	DCAB	
Cc1nnc2ccc(C(=O)N3CCN(C[C@H](C)O)CC3)cn12	89740911	GPLGIMPQGCNVCC-NSHDSACASA-N	303.366	0.176	0	40	DCAB	
COC(=O)c1c(CCc2cc(=O)[nH]c(=O)[nH]2)cccc1OC	35973568	OAUZYVJVOYAXNP-UHFFFAOYSA-N	304.302	0.644	0	40	DCAB	
CS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@]1(CN)C(=O)O	218510179	ICSKYLWBWXKUCE-JBLDHEPKSA-N	303.767	0.880	0	40	DCAB	
CS(=O)(=O)NCC(=O)N1CCC[C@@H](Cc2ccccn2)C1	72386061	XBDXWPQOJXXXCY-LBPRGKRZSA-N	311.407	0.412	0	40	DCAB	
COC(=O)c1sccc1S(=O)(=O)NCc1nc(C)no1	42383347	KEJFKTGSMDTBIC-UHFFFAOYSA-N	317.348	0.705	0	40	DCAB	
CCO[C@@H]1CC[C@H]2[C@H]1OCCN2S(=O)(=O)c1cn(C)cn1	96041442	CZJQUBXQWNRZRE-DMDPSCGWSA-N	315.395	0.377	0	40	DCAB	
CC(=O)N1CCC2(CC1)CN(C(=O)c1ccnnc1)CCO2	96268245	RDRCZIIZHMOFHB-UHFFFAOYSA-N	304.350	0.330	0	40	DCAB	
O=C(N1CCCC1)N1C[C@@H]2OCCN(CCN3CCCC3)[C@@H]2C1	96054397	IQLAMPSFEJJXOY-CVEARBPZSA-N	322.453	0.683	0	40	DCAB	
CCc1nnc2n1C[C@@H](NC(=O)CCOC[C@H]1CCCO1)CC2	97198678	MMTVTTAMLDRLHA-QWHCGFSZSA-N	322.409	0.857	0	40	DCAB	
CS(=O)(=O)N1CC2(C[C@@H](Oc3cccnc3)CS2)C1	247543692	SYLASPMQTDBTTL-LLVKDONJSA-N	300.405	0.980	0	40	DCAB	
Cc1cnn(C)c1CN1CC[C@H](c2[nH]ncc2S(C)(=O)=O)C1	257270183	MTBZCQNVIZWDJM-NSHDSACASA-N	323.422	0.845	0	40	DCAB	
Cc1nccnc1CC[C@H]1COCCN1C(=O)C1CCNCC1	257305114	SOMNGJKVOSOVRZ-HNNXBMFYSA-N	318.421	0.945	0	40	DCAB	
CC(=O)N1CCN(Cc2cscn2)C[C@H](C(=O)N(C)C)C1	257251313	JQFPGAKJGGSPQJ-LBPRGKRZSA-N	310.423	0.512	0	40	DCAB	
Cc1cc(N)cc([C@H]2CN(CC(=O)N3CCCC3)CCO2)n1	257300561	RUTUDXKMXLASKJ-OAHLLOKOSA-N	304.394	0.968	0	40	DCAB	
NC(=O)CN1CCOCC2(CC(Cc3ncncc3F)C2)C1	257234948	GVTJSXGUQROLFK-UHFFFAOYSA-N	308.357	0.372	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCC3(CC2)OCCS3)c1	96025918	MPPAEQHPASPNJZ-UHFFFAOYSA-N	303.409	0.664	0	40	DCAB	
CN([C@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1	575426191	OFVHZSLEBHFPLA-GFCCVEGCSA-N	303.405	0.884	0	40	DCAB	
CNC(=O)C[C@]1(COC)CCCN1C(=O)c1ccc(C)nn1	585276255	FGWABUHYAUDJOI-HNNXBMFYSA-N	306.366	0.542	0	40	DCAB	
Cn1cc([C@@H]2CCN(C(=O)NCc3cc(C(N)=O)co3)C2)cn1	548005496	NNXTWYLLXGSVRK-SNVBAGLBSA-N	317.349	0.811	0	40	DCAB	
Cn1cccc(C(=O)NC[C@]2(O)CCCc3occc32)c1=O	1888843275	UTYSPWYQXNSPRQ-MRXNPFEDSA-N	302.330	0.932	0	40	DCAB	
O=C([C@H]1CN(c2ncccc2Cl)CCO1)N1CCOCC1	1889096383	UTDUJIMCZUQRRU-GFCCVEGCSA-N	311.769	0.799	0	40	DCAB	
CCc1cc(N2CCO[C@@H](C(=O)N3CCOCC3)C2)ncn1	1889108449	NLGSETVRRGACEC-CYBMUJFWSA-N	306.366	0.103	0	40	DCAB	
Cc1ncnc(C(=O)N2C[C@H]3ON=C(C(=O)N(C)C)[C@H]3C2)c1C	1565553080	JJQOJLOIRKUOQT-WDEREUQCSA-N	317.349	0.008	0	40	DCAB	
Cc1sc(NC(=O)CN2C(=O)CCC2=O)c(C(N)=O)c1C	5144894	JGLLIMPBVRQNHF-UHFFFAOYSA-N	309.347	0.551	0	40	DCAB	
COCC(=O)NCCCn1nc(-c2cccnc2)ccc1=O	11745545	NCOONBMHRCMHHM-UHFFFAOYSA-N	302.334	0.458	0	40	DCAB	
CC[C@H](C)[C@H](NC(=O)c1cccc(-n2cnnn2)c1)C(=O)OC	20724715	LOQGOIGAFGNWAC-GWCFXTLKSA-N	317.349	0.980	0	40	DCAB	
CS(=O)(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1	40494334	HXXXVVIXNJTXNS-JTQLQIEISA-N	319.404	0.547	0	40	DCAB	
O=C(Cn1nnn(-c2cccs2)c1=O)Nc1ccccn1	32902576	ITCRQJGXZQTYPK-UHFFFAOYSA-N	302.319	0.524	0	40	DCAB	
CCOC(=O)[C@H](NC(C)=O)[C@H](OC(C)=O)c1cccc(N)c1	3040489	XIGUHIZYNQQUDO-ZIAGYGMSSA-N	308.334	0.941	0	40	DCAB	
COCCNC(=O)[C@H](C)N(c1ccc(C)cc1)S(C)(=O)=O	6204640	XRLXMHOMHRVRTK-LBPRGKRZSA-N	314.407	0.912	0	40	DCAB	
CS(=O)(=O)C1(C(=O)N[C@@H]2CCc3nccn3C2)CCCC1	72278832	REKBWIWIKADZAJ-LLVKDONJSA-N	311.407	0.672	0	40	DCAB	
C[C@@H](NC(=O)NCCNC(=O)c1ccc(F)cc1)C(=O)N(C)C	56835137	OGHVHBFTFITHCB-SNVBAGLBSA-N	324.356	0.331	0	40	DCAB	
CC(=O)N1[C@H](CN(C)C)C[C@@H]2CN(c3ncc(F)cn3)CC[C@@H]21	107202986	FCXIRTXDBXCMRY-SNPRPXQTSA-N	321.400	0.993	0	40	DCAB	
Cc1nc2nc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)nn2c(O)c1C	102815324	DNCGEIFVMKTVRJ-UWVGGRQHSA-N	313.317	0.902	0	40	DCAB	
O=C(O)c1cccc(N2C(=O)C[C@@H](N3CCOCC3)C2=O)c1	100857666	CHXQSZPBIPPTIL-GFCCVEGCSA-N	304.302	0.349	0	40	DCAB	
CCOC(=O)Cn1c(=O)n(Cc2ccccc2)s/c1=N\C	103693376	NQQVPYHZRAFMRU-SQFISAMPSA-N	307.375	0.853	0	40	DCAB	
CC1CCC(NC(=O)Cn2cnc3c(cnn3C)c2=O)CC1	11240035	CQJVZFUQICGKQS-UHFFFAOYSA-N	303.366	0.825	0	40	DCAB	
O=C(NC[C@H](O)c1ccccc1F)N[C@H]1CCS(=O)(=O)C1	48303146	QEXLETAVQKQXKC-CABZTGNLSA-N	316.354	0.345	0	40	DCAB	
C[C@H]1CN(C(=O)CNC(=O)COc2ccccc2)C[C@H](C)O1	3432683	NNCQESXTVYIYMK-STQMWFEESA-N	306.362	0.817	0	40	DCAB	
Cn1cnc(S(=O)(=O)N(CC(N)=O)C2CCCC2)c1Cl	38109998	SLANCVLQYITENW-UHFFFAOYSA-N	320.802	0.492	0	40	DCAB	
O=C1NC(=O)[C@@H](CCC(=O)N2CCN(c3ccccc3)CC2)N1	13097149	GYKPTYVBUHPMNZ-CYBMUJFWSA-N	316.361	0.323	0	40	DCAB	
CCc1n[nH]c([C@H]2CN(C(=O)c3ccc[nH]c3=O)CCO2)n1	83830020	ULKHQZWAUOOOIT-SNVBAGLBSA-N	303.322	0.269	0	40	DCAB	
O=S1(=O)CC[C@@H](N(CCO)CC2=Cc3ccccc3OC2)C1	97032509	RXJZQQZMCVKELP-OAHLLOKOSA-N	323.414	0.944	0	40	DCAB	
O=C(NCc1ccco1)N1CCN(C[C@@H]2COCCO2)CC1	69971627	ZPSWCXHFSIAABX-CQSZACIVSA-N	309.366	0.522	0	40	DCAB	
O=C(CNC[C@H]1CCCN1c1cccnn1)NCc1ccco1	71859840	CNFCGEBOBYFSEA-CYBMUJFWSA-N	315.377	0.944	0	40	DCAB	
O[C@@H](CN1CCO[C@H](Cn2cncn2)C1)c1ccc(F)cc1F	71876595	FJYQBIVXOYXEIO-WFASDCNBSA-N	324.331	0.991	0	40	DCAB	
CCn1nccc1CNC(=O)Cc1ccc(-n2cnnn2)cc1	28236638	SMEYLVDTIPEWSU-UHFFFAOYSA-N	311.349	0.738	0	40	DCAB	
CCN(c1cc(OC)c(OC)cc1C(N)=O)S(C)(=O)=O	22251712	VHQBQJWLZRNSFO-UHFFFAOYSA-N	302.352	0.589	0	40	DCAB	
COC(=O)CCNC(=O)CCn1c(O)nc2ccccc2c1=O	524735192	DWHJJQCPDCJSDZ-UHFFFAOYSA-N	319.317	0.172	0	40	DCAB	
CCCn1cnc2c1c(=O)n(CCCC[C@H](C)O)c(=O)n2C	34032094	CERFGCPAKWKZEK-NSHDSACASA-N	308.382	0.858	0	40	DCAB	in-vitro
O=S(=O)(NCC1(O)CCOCC1)c1c(F)cccc1F	75158056	NPSNHECXNGJMAV-UHFFFAOYSA-N	307.318	0.785	0	40	DCAB	
CCn1nc(C)cc1CNC(=O)CCCC(=O)N1CCOCC1	226746653	KYEWLBNAEJDWOI-UHFFFAOYSA-N	322.409	0.857	0	40	DCAB	
COCCn1cc2c(n1)[C@H](CNC(=O)c1cnccn1)OCC2	96044308	RTPABDSMEBJWEI-ZDUSSCGKSA-N	317.349	0.363	0	40	DCAB	
COc1cc(N2CCCn3cnc(COCCO)c3C2)ncn1	96259964	DTKVTPMGFODLMM-UHFFFAOYSA-N	319.365	0.601	0	40	DCAB	
COCC(=O)N1CCC2(CC[C@@H](C(=O)NCC3CC3)O2)CC1	96061211	PIKJVKCZSDOEKL-ZDUSSCGKSA-N	310.394	0.699	0	40	DCAB	
O=C(O)CN1CCO[C@H]2[C@@H]1CC[C@@H]2CNC(=O)c1ccco1	96250361	QBHGASHMIFSZRP-UHIISALHSA-N	308.334	0.573	0	40	DCAB	
O=S(=O)(C1CC1)N1CC[C@]2(C[C@H](Nc3ncccn3)CO2)C1	96047763	KDPOIPXIBXNVHY-FZMZJTMJSA-N	324.406	0.614	0	40	DCAB	
O=C1N[C@H]2CS(=O)(=O)C[C@H]2N1CCc1c[nH]c2ccccc12	575421139	IGRCORFRKHCRMO-UONOGXRCSA-N	319.386	0.901	0	40	DCAB	
CNC(=O)CC[C@]1(OC)CCCN(C(=O)Cn2cc(C)cn2)C1	585277130	KELAZPUEHBVJGA-MRXNPFEDSA-N	322.409	0.725	0	40	DCAB	
Cc1cc(C(=O)N2CCN([C@H](C)CN3CCOCC3)CC2)on1	91598151	WDMWMYOPWQMPRH-CQSZACIVSA-N	322.409	0.462	0	40	DCAB	
CO[C@H]1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)O1	5431139	JTQYAWBAXLZBQR-YVECIDJPSA-N	304.295	0.174	0	40	DCAB	
Cc1cccc(Cn2c(NN)nc3c2c(=O)n(C)c(=O)n3C)c1	12559492	YJSUKCVCALRZNJ-UHFFFAOYSA-N	314.349	0.076	0	40	DCAB	
CC(C)(C)OC(=O)NCCNC[C@@H](O)CN1CCCC1=O	4276646	BVXKBSLSSYVPMW-LLVKDONJSA-N	301.387	0.084	0	40	DCAB	
CC(=O)Nc1cnn([C@@H]2CCN(C(=O)N3CCN(C)CC3)C2)c1	1888853557	CHEBZUQOKMTQLQ-CQSZACIVSA-N	320.397	0.456	0	40	DCAB	
COCCN(CCOC)CC(=O)Nc1ccc2c(c1)OCO2	23329945	PEDYDKBMEWFKLE-UHFFFAOYSA-N	310.350	0.949	0	40	DCAB	
O=C(O)CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	35126645	SGOHYMBUGONIQR-IZZDOVSWSA-N	310.375	0.689	0	40	DCAB	
O=C(O)[C@H](CNS(=O)(=O)CC1CCC1)C1CCOCC1	566557004	MSBFBPYRMHLVQT-GFCCVEGCSA-N	305.396	0.833	0	40	DCAB	
Cc1cc(NC(=O)C(=O)NC[C@@H](c2ccco2)N(C)C)no1	10330891	JBYMVVQSDPUVLT-JTQLQIEISA-N	306.322	0.934	0	40	DCAB	
Cc1nnc(CN2CCC(NC(=O)c3cnn(C)c3)CC2)o1	40540603	AGSAYVVUOYTKJK-UHFFFAOYSA-N	304.354	0.506	0	40	DCAB	
C[C@H]1CCCC[C@H]1NC(=O)NC(=O)CN1CCC(C(N)=O)CC1	32652127	XOQYSMOFFFWRRK-WCQYABFASA-N	324.425	0.588	0	40	DCAB	
C[C@H]1CO[C@](C)(CC(=O)NN2C(=O)c3ccccc3C2=O)O1	337622	MIPRTAJFKGCCIE-VFZGTOFNSA-N	304.302	0.855	0	40	DCAB	
NC(=O)Cn1cc(C(=O)N2CCC[C@H]2Cc2ccccc2)nn1	79399844	UJTZIBSHJDGQMC-ZDUSSCGKSA-N	313.361	0.611	0	40	DCAB	
C[C@@H]1CN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)C[C@@H](C)O1	2336941	XQNNHCZGTFJWTC-RKDXNWHRSA-N	312.347	0.919	0	40	DCAB	
Cc1cc(=O)n2nc(CC(=O)NCCc3ccccc3)nc2[nH]1	9306034	YYMULLHYXQDSJI-UHFFFAOYSA-N	311.345	0.627	0	40	DCAB	
CC(C)CO[C@@H](C)C(=O)N1CCC[C@@H](NS(C)(=O)=O)C1	42773248	VOZDGTQKKMHCGZ-NWDGAFQWSA-N	306.428	0.588	0	40	DCAB	
COc1ccc(C)cc1S(=O)(=O)NCCC[n+]1cc[nH]c1	101370760	OGFXOXARUGDRJY-UHFFFAOYSA-O	310.399	0.988	0	40	DCAB	
O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)N1CCCSCC1	108456273	OWGFPCOYHMQSQP-CDGCEXEKSA-N	320.414	0.759	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)N(C)Cc2cnn(C)c2)C[C@H](C)O1	44895822	RZSJGWZZGXPFAR-QWRGUYRKSA-N	302.400	0.206	0	40	DCAB	
O=C(Nc1ccc[nH]c1=O)[C@@H]1CC(=O)N(Cc2ccco2)C1	58269098	SHAFCVSADOPVJB-SNVBAGLBSA-N	301.302	0.955	0	40	DCAB	
CCCS(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccn(C)n1	28497302	MKPSHTXXDPIBIQ-JTQLQIEISA-N	300.384	0.563	0	40	DCAB	
C[C@H]1CN(CCNc2cncc(-n3cncn3)n2)C[C@@H](C)O1	48354015	NHRLRWSQERGXAJ-TXEJJXNPSA-N	303.370	0.578	0	40	DCAB	
COCCN1CCN(Cc2cccc(OCC(N)=O)c2)C[C@@H]1C	69840517	IRNFPXBQPIOWQC-AWEZNQCLSA-N	321.421	0.703	0	40	DCAB	
Cc1nc2cc3c(cc2n1CC(=O)N1CCOCC1)OCCO3	64794981	PPCHIMFUXDYREQ-UHFFFAOYSA-N	317.345	0.975	0	40	DCAB	
COC[C@@H](C)NC(=O)NCc1ccc(N2CCN(C)CC2)nc1	65434508	DUPSPZKTGVPHRX-CYBMUJFWSA-N	321.425	0.668	0	40	DCAB	
CON(C)C(=O)CNC(=O)c1ccc(N2CCCC2=O)cc1	8923766	BFNUPWYNEMEKSU-UHFFFAOYSA-N	305.334	0.563	0	40	DCAB	
NC(=O)[C@@H](c1ccccc1)N1CCO[C@H](Cn2cncn2)C1	71876562	NNDSEDFROSCVEB-UONOGXRCSA-N	301.350	0.206	0	40	DCAB	
CN(C)C[C@H]1CN(CC(=O)NCCc2ccc(F)cc2)CCO1	71878880	RUQWQWOOHNDVDD-INIZCTEOSA-N	323.412	0.747	0	40	DCAB	
Cc1cc(NC(=O)CN2CCCC[C@@H]2Cn2cncn2)n(C)n1	71876270	YFPPHIJARJHHOI-CYBMUJFWSA-N	317.397	0.813	0	40	DCAB	
O=C(CN1CSCC1=O)N1CCC(Nc2cccnn2)CC1	71863331	HGFQWPADKKMJMA-UHFFFAOYSA-N	321.406	0.412	0	40	DCAB	
O=C(Cc1nc2ncccn2n1)N1CCC[C@@H](n2cncn2)C1	72272145	IGSRBGXWXPSTRR-LLVKDONJSA-N	312.337	0.122	0	40	DCAB	
O=C(CS(=O)(=O)C1CCCC1)N[C@H]1CCc2nccn2C1	72278631	MYFGNCCLOLHDGQ-NSHDSACASA-N	311.407	0.672	0	40	DCAB	
C[C@H](C(=O)NCc1ccn(C)n1)N1C(=O)NC2(CCCC2)C1=O	95451832	UGCQJLFQUORLSN-SNVBAGLBSA-N	319.365	0.289	0	40	DCAB	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)NC[C@@H]2CCCS2(=O)=O)C1	95967369	PJHADRCTVVQZEI-UTUOFQBUSA-N	324.468	0.376	0	40	DCAB	
CC(=O)NCc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1	23993554	VSHWJYALZAPGBC-CYBMUJFWSA-N	312.391	0.780	0	40	DCAB	
CN1c2ncccc2S(=O)(=O)N(C)[C@@H]2CN(CC3CC3)C[C@@H]21	306141199	VOCSPVVGTKZYMS-QWHCGFSZSA-N	322.434	0.615	0	40	DCAB	
CCOC(=O)C1=CC[C@H](n2cnc3c(=O)[nH]c(N)nc32)CC1	39046908	OHLOGTYKMAVARP-VIFPVBQESA-N	303.322	0.916	0	40	DCAB	
COCCNC(=O)Cn1cc(C(=O)C(N)=O)c2ccccc21	408566058	DSBWMXGTWMEDDR-UHFFFAOYSA-N	303.318	0.072	0	40	DCAB	
COCCNc1ccc(C[C@@H]2CCCN(C(=O)CN)C2)nn1	72387253	MJNMFFJEMHMEHD-LBPRGKRZSA-N	307.398	0.275	0	40	DCAB	
CN1CCN(C[C@@H](CC(=O)Nc2ccc(O)cc2)C(=O)O)CC1	72405993	RGPIUKVLQCAGKR-GFCCVEGCSA-N	321.377	0.669	0	40	DCAB	
CN(Cc1nnc2ccccn12)c1nc2c(cnn2C)c(=O)[nH]1	72281908	DJUGRAZJALOIPR-UHFFFAOYSA-N	310.321	0.336	0	40	DCAB	
NC(=O)c1ccc([C@H]2CN(C(=O)c3cncs3)CCO2)nc1	72388092	IUESJCLKTPVKAC-LLVKDONJSA-N	318.358	0.851	0	40	DCAB	
C[C@H]1C[C@@H](C)CN(C(=O)c2n[nH]c3c2CS(=O)(=O)CC3)C1	41120887	PKFGNPFVSXYWTI-AOOOYVTPSA-N	311.407	0.999	0	40	DCAB	
CC(=O)N1CCN(C(=O)[C@@H]2Cc3ccccc3C(=O)O2)CC1	40460907	ZMWJZFQBRJDTMU-AWEZNQCLSA-N	302.330	0.459	0	40	DCAB	
CNC(=O)CCNC(=O)c1cc(OC)nn1-c1ccccc1	227162676	GRSKZWQJZAOJDR-UHFFFAOYSA-N	302.334	0.747	0	40	DCAB	
CN(CCO)C(=O)CCCNS(=O)(=O)c1ccccc1	46084636	UXVFPKOWFVQKAD-UHFFFAOYSA-N	300.380	0.196	0	40	DCAB	
CCOC[C@H]1CN(C(=O)c2cnccn2)Cc2cnn(C)c21	96060085	FUDACMYBWSUMOU-GFCCVEGCSA-N	301.350	0.986	0	40	DCAB	
CN(C)C[C@@H]1CO[C@@]2(COCCN(S(=O)(=O)C3CC3)C2)C1	96051964	WNJRAANABOXWLF-OCCSQVGLSA-N	318.439	0.148	0	40	DCAB	
Cc1nc(O)cc([C@@H]2CN(C(=O)Cn3cccn3)CCO2)n1	257334686	YGZDUHHUJZPAMX-LBPRGKRZSA-N	303.322	0.287	0	40	DCAB	
COc1cccc(O[C@H]2CCN(CCC(N)=O)CC[C@@H]2O)c1	257321666	WCRAOCPJFQSOGO-GJZGRUSLSA-N	308.378	0.775	0	40	DCAB	
CC(C)CNC[C@]1(O)CN(C(=O)CCc2ccccc2)C[C@H]1O	585291031	HVURINHGGKQRMG-AEFFLSMTSA-N	320.433	0.799	0	40	DCAB	
CO[C@@H]1COC[C@@H](CNC(=O)CC2(O)CCCCC2)[C@@H]1O	585286501	ZCMDMJBPGWFTMH-BZPMIXESSA-N	301.383	0.210	0	40	DCAB	
O=C1[C@@H]2C[C@H]2C(=O)N1C1CN(S(=O)(=O)c2ccccc2)C1	585387004	LUWGYATXXJHCLQ-VXGBXAGGSA-N	306.343	0.064	0	40	DCAB	
CN(C(=O)C1(c2cccc(F)c2)CC1)[C@@H]1COC[C@@H](O)[C@H]1O	585287268	WHJXRHUOHJQIGH-MCIONIFRSA-N	309.337	0.436	0	40	DCAB	
CC(C)C(=O)N1CCN(CCCN2C(=O)NC(C)(C)C2=O)CC1	51594011	COSCDNGSSRRXBS-UHFFFAOYSA-N	324.425	0.507	0	40	DCAB	
CCCn1c(-n2nc(C)cc2C)nc2c1c(=O)n(C)c(=O)n2C	12515938	HMLAVNAQXYIWBY-UHFFFAOYSA-N	316.365	0.646	0	40	DCAB	
C[C@@H]1CN2CCC[C@H]2CN1Cc1cnc(N2CCOCC2)nc1	19575202	MRCWZGHVMOHAFZ-ZBFHGGJFSA-N	317.437	0.982	0	40	DCAB	
CC1(C)OC[C@@H]([C@H]2OC(C)(C)O[C@H]2/C=C2\CC(=O)NC2=O)O1	5493534	GWEFKUFQZHRKIE-SACMNURZSA-N	311.334	0.631	0	40	DCAB	
COCCNC(=O)[C@H]1CN(C(=O)C2(F)CCC2)[C@@H]2CCO[C@H]12	1565553336	UPDVAVDMCYIZSC-QJPTWQEYSA-N	314.357	0.257	0	40	DCAB	
CN(C)[C@@H]1CCOC2(CCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)CC2)C1	1565551919	USDUTSLTPLVCLU-KBXIAJHMSA-N	308.422	0.981	0	40	DCAB	
Cn1cc(C[C@H]2[C@@H](O)CCN2C(=O)CCc2cncnc2)cn1	1565547150	LKJGBFXDYINYSN-GJZGRUSLSA-N	315.377	0.347	0	40	DCAB	
CN[C@@H](CCCNS(=O)(=O)c1ccc(C)cc1)C(=O)O	16932089	VICICLBRYXBAJG-LBPRGKRZSA-N	300.380	0.726	0	40	DCAB	
CCS(=O)(=O)N1CCC(C(=O)N(C)C)(n2ccnc2)CC1	2055713522	ZWQKGMVSGYUJLE-UHFFFAOYSA-N	314.411	0.112	0	40	DCAB	
CN(C[C@H](O)C(F)(F)F)C1CN(c2ccc3nncn3n2)C1	585592835	UPODKCIHFANZEV-VIFPVBQESA-N	316.287	0.168	0	40	DCAB	
O=C(Cn1cnnn1)NCc1cc(Br)ccc1F	41064972	AXLNUTHRAPYXIG-UHFFFAOYSA-N	314.118	0.891	0	40	DCAB	
O=C(C[C@H]1NC(=O)NC1=O)N[C@H]1CCSc2ccccc21	42814298	GMHJZZNWPVUCGZ-VHSXEESVSA-N	305.359	0.938	0	40	DCAB	
CCOc1ccc(NC(=O)CNC(=O)CCn2cncn2)cc1	58005694	DPSUJBULXSTFMN-UHFFFAOYSA-N	317.349	0.822	0	40	DCAB	
CS(=O)(=O)N1CCCC[C@@H]1C(=O)NCCCn1cccn1	44911092	VCVFTCQBAIUJSV-GFCCVEGCSA-N	314.411	0.204	0	40	DCAB	
CCS(=O)(=O)N1CCC(NC(=O)[C@H](C)OCC(C)C)CC1	42467684	PYXDTTCABUOVIZ-LBPRGKRZSA-N	320.455	0.978	0	40	DCAB	
CC(C)NC[C@H](O)C(=O)N[C@@H](C)[C@@H]1COc2ccccc2O1	4024390	NOLYDRWVAQOLDK-HUBLWGQQSA-N	308.378	0.690	0	40	DCAB	biogenic
CCCOC(=O)[C@@H]1[C@H]2C=C[C@]3(CN(CCCOC)C(=O)[C@H]13)O2	4124760	WOASBWCMPINWIO-NFFDBFGFSA-N	309.362	0.758	0	40	DCAB	
Cc1csc([C@H]2CN(CCCNS(C)(=O)=O)CCO2)n1	65463059	IAIIJSBHCBCNLD-LLVKDONJSA-N	319.452	0.764	0	40	DCAB	
CCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C	6561281	WNWSRHJVYSTAPH-UHFFFAOYSA-N	312.391	0.766	0	40	DCAB	
O=C(O)c1c(NC(=O)N(CCO)CCO)sc2c1CCC2	6661421	FSQZACNGWUQRIK-UHFFFAOYSA-N	314.363	0.754	0	40	DCAB	
Cn1c(CN2CCO[C@H](Cn3cccn3)C2)nnc1C1CC1	69391798	MAJDRQYLEGICSY-ZDUSSCGKSA-N	302.382	0.790	0	40	DCAB	
CC(=O)NCC(=O)NCC(=O)N1CCCCc2ccccc21	71799408	HKHYTYPHUBBPNA-UHFFFAOYSA-N	303.362	0.608	0	40	DCAB	
CNC(=O)NC(=O)CN(C)[C@@H]1CCN(c2ccccc2F)C1=O	71900639	BLYSEMLJCJFNRC-GFCCVEGCSA-N	322.340	0.318	0	40	DCAB	
C[C@H]1C[C@H]1C(=O)N1CCN(C(=O)CCCn2ccnc2)CC1	72297616	JMBMPNDOLWELNT-UONOGXRCSA-N	304.394	0.990	0	40	DCAB	
O[C@@H](COc1ccc2c(c1)OCO2)CN1CC(n2cccn2)C1	72254018	MIURIKYQPUOFAF-CYBMUJFWSA-N	317.345	0.908	0	40	DCAB	
O=C(C[C@@H]1NC(=O)NC1=O)NCc1ccc(-n2ccnc2)cc1	97990088	RGBDDWMVCYXGLK-LBPRGKRZSA-N	313.317	0.087	0	40	DCAB	
CC(C)C[C@H](NC(N)=O)C(=O)N1CCC[C@H]1Cn1cccn1	75604375	NBNMXSHKOPZORY-STQMWFEESA-N	307.398	0.957	0	40	DCAB	
O=C(C[C@@H](CN1CCOCC1)C(=O)O)Nc1cccc(O)c1	71283530	SKKJEUBIZISPFK-NSHDSACASA-N	308.334	0.754	0	40	DCAB	
CS(=O)(=O)CCC(=O)N[C@@H]1CCN(CC2CCCC2)C1	75200455	LDRVMZGPYUMUHP-CYBMUJFWSA-N	302.440	0.802	0	40	DCAB	
CC(C)Oc1ccc(NC(=O)Cn2ccc(=O)[nH]c2=O)cc1	49227121	XYXIBIKADVZRTH-UHFFFAOYSA-N	303.318	0.963	0	40	DCAB	
C[C@@H](CCc1ccccc1)NC(=O)CCC(=O)NCC(N)=O	199420525	SZBGGYVCXOZNID-LBPRGKRZSA-N	305.378	0.506	0	40	DCAB	
O=c1[nH]cc(C(F)(F)F)cc1NS(=O)(=O)c1c[nH]cn1	92354265	CLULMZWNHSSRCF-UHFFFAOYSA-N	308.241	0.918	0	40	DCAB	
CC(C)NC(=O)N1CCN(CC2CC2)C[C@@]2(CNC(=O)C2)C1	96036018	CABWFQYGGOWNTJ-MRXNPFEDSA-N	308.426	0.638	0	40	DCAB	
CCOC(=O)N1CCc2nnc(-n3cnc(C(=O)O)c3)cc2C1	96517342	KJCGCRZDKUIZJX-UHFFFAOYSA-N	317.305	0.875	0	40	DCAB	
O=C([C@H]1C[C@H]2[C@H](CCN2Cc2nccs2)O1)N1CCOCC1	96183635	DUQKHAPVXHXTJJ-RWMBFGLXSA-N	323.418	0.734	0	40	DCAB	
CNC(=O)[C@H]1CN(C)CCN1C(=O)c1cccc(N(C)C)c1	257262927	LNQULSDBLUNXLW-CQSZACIVSA-N	304.394	0.255	0	40	DCAB	
Cc1n[nH]c(C)c1CCC(=O)N1[C@H](CN)CC[C@@H]1CC(N)=O	257300052	RSRYYZZVYLNTRG-NEPJUHHUSA-N	307.398	0.153	0	40	DCAB	
COC(=O)N1CCC(CNC(=O)C(=O)Nc2ccon2)CC1	43941791	ROYZRHLFLQVBLU-UHFFFAOYSA-N	310.310	0.208	0	40	DCAB	
Cn1c(CCNC(=O)[C@@H]2C[C@@H](O)CN2)nc2c(F)cccc21	262521359	NVMRFXQDPOYGJR-KOLCDFICSA-N	306.341	0.094	0	40	DCAB	
CC(C)NC(=O)c1cn2c(n1)[C@@H](C)N(C(=O)[C@H]1CCOC1)CC2	585096646	XXLIXYSXQSEXHF-NEPJUHHUSA-N	320.393	0.961	0	40	DCAB	
Cn1c(=O)c2ccccc2n2c(SCCOCCO)nnc12	74015316	JMHCTTOWBQLAEL-UHFFFAOYSA-N	320.374	0.682	0	40	DCAB	
C[C@@H]1Oc2ccc(S(=O)(=O)N(C)CCO)cc2NC1=O	12187704	GBPCVAVOJUBNCH-QMMMGPOBSA-N	300.336	0.019	0	40	DCAB	
NC(=O)[C@H]1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)C1	12985509	WJNVPTHUKZBECL-ZETCQYMHSA-N	314.271	0.845	0	40	DCAB	
O=NN1NC(=O)C[C@@H]1c1ccc([C@H]2CC(=O)NN2N=O)cc1	3844741	RBWHETGYQFRSRL-NXEZZACHSA-N	304.266	0.605	0	40	DCAB	biogenic
Cc1ccc(CC(=O)N2CC[C@@H]3OCC(=O)N(C)C[C@H]3C2)cn1	2037985634	QLTUEQWZCUMNRG-GJZGRUSLSA-N	317.389	0.638	0	40	DCAB	
Cn1cnc(C(=O)N2CCc3ncnc(-c4ccncc4)c3C2)n1	1565556640	OOMQETUQXXZMKP-UHFFFAOYSA-N	321.344	0.866	0	40	DCAB	
O[C@@H]1[C@H](O)[C@H](Nc2ccc(Br)cc2)OC[C@H]1O	12374610	XNRPWNFGHKJOMI-VPOLOUISSA-N	304.140	0.300	0	40	DCAB	
COC(=O)[C@@H](C)Sc1ccnc2c1c(=O)n(C)c(=O)n2C	4942230	CQIQORCKBRTXGA-SSDOTTSWSA-N	309.347	0.286	0	40	DCAB	
COC(=O)/C=C(/Nc1ccc(C(C)=O)cc1)C(=O)NCCO	101525392	XVUZRSBKQVLWKL-UKTHLTGXSA-N	306.318	0.467	0	40	DCAB	
Cn1ncc2c(=O)n(CC(=O)Nc3ccc(F)cc3)cnc21	2694095	YBJGVZDEFHRIKN-UHFFFAOYSA-N	301.281	0.908	0	40	DCAB	
Cc1cc(NC(=O)[C@H](C)N2CCc3nn(C)c(=O)cc3C2)no1	76064682	UNONDPAZUKPWIV-JTQLQIEISA-N	317.349	0.462	0	40	DCAB	
COC(=O)c1nc(N)nc(C(=O)OC)c1C(=O)c1ccccc1	1587997	IDDFEEIHRLDXKA-UHFFFAOYSA-N	315.285	0.863	0	40	DCAB	
Cn1cc(/C=c2/s/c(=C\C(=O)c3ccco3)n(C)c2=O)cn1	103403738	GNILKRMGXNVZTO-JFCLYLFASA-N	315.354	0.266	0	40	DCAB	
CCCNC(=O)CNS(=O)(=O)c1ccc(OC)c(OC)c1	8514749	FMURLFOFIUKATA-UHFFFAOYSA-N	316.379	0.508	0	40	DCAB	
O=C(c1ccccc1)c1nccn1C[C@@H](O)CN1CCOCC1	97114089	NZTRSNKPUQDQRS-HNNXBMFYSA-N	315.373	0.807	0	40	DCAB	
COCCCNC(=O)CNS(=O)(=O)c1ccc(OC)cc1	2065690	YCYAYVQAOAYTDM-UHFFFAOYSA-N	316.379	0.126	0	40	DCAB	
O=C1c2ccccc2C(=O)N1N1C(=O)[C@H]2[C@@H]3CC[C@H](O3)[C@@H]2C1=O	104157019	JGECWOMUNUZZSY-BJDJZHNGSA-N	312.281	0.360	0	40	DCAB	
O=C(NCCOc1cccc(F)c1)N[C@H]1CCS(=O)(=O)C1	44946244	MAROTGYPFZZRJQ-NSHDSACASA-N	316.354	0.691	0	40	DCAB	
COC(=O)[C@]1(C(F)(F)F)N=C(C)OC(N2CCOCC2)=N1	2353813	GOKFDLGSURIVBD-JTQLQIEISA-N	309.244	0.555	0	40	DCAB	
COC1CN(CC(=O)Nc2ccc(CN3CCOCC3)cc2)C1	69897467	HEIQDIZIPYKBIY-UHFFFAOYSA-N	319.405	0.788	0	40	DCAB	
CC[C@H](C)NC(=O)c1ccc(CNC(=O)Cn2cnnn2)cc1	48911662	MAOFFJHDAWTGQU-NSHDSACASA-N	316.365	0.518	0	40	DCAB	
C[C@H](O)[C@@H]1CCCCN1S(=O)(=O)CCCN1CCOCC1	408243123	CLGKSMKJDPLGPZ-KBPBESRZSA-N	320.455	0.274	0	40	DCAB	
C[C@@H](O)Cn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C	4318043	QCFRUTCJCQNDJH-SNVBAGLBSA-N	321.381	0.185	0	40	DCAB	
COCCN1CCCN(C(=O)N[C@@H](C)c2nncn2C)CC1	65437108	VAHIYZPMFWIKAL-LBPRGKRZSA-N	310.402	0.240	0	40	DCAB	
CCOc1ccc(C(=O)N2CCCN(CC(N)=O)CC2)cn1	65539040	RYFMRTVJZUTVDK-UHFFFAOYSA-N	306.366	0.114	0	40	DCAB	
CN1CCN([C@H]2CC(=O)N(CCc3ccccc3)C2=O)CC1	19360688	NWOMSTPRGGWEKV-HNNXBMFYSA-N	301.390	0.604	0	40	DCAB	
CCCn1c(N)c(N(CCOC)C(=O)C2CCC2)c(=O)[nH]c1=O	7967408	XVSIIAXSPYIODZ-UHFFFAOYSA-N	324.381	0.308	0	40	DCAB	
CN(Cc1ccco1)C(=O)CN1CCO[C@@H](Cn2cccn2)C1	69392602	OZDQHPNMUYIDCO-OAHLLOKOSA-N	318.377	0.836	0	40	DCAB	
O=c1onc(-c2ncccn2)n1Cc1cc(=O)n2ccccc2n1	69435260	YDHMCQABFBJUIW-UHFFFAOYSA-N	322.284	0.350	0	40	DCAB	
COC(=O)[C@@H](NC(=O)CNC(=O)Cc1cccc(F)c1)C(C)C	69594632	SWPOEGHQVSLWCO-HNNXBMFYSA-N	324.352	0.798	0	40	DCAB	
Cn1cc(CN2CCCN(C(=O)CN3CCCC3=O)CC2)cn1	71864684	VYQHIENWSQGINE-UHFFFAOYSA-N	319.409	0.077	0	40	DCAB	
C[C@@]1(c2ccccc2F)NC(=O)N(CCS(C)(=O)=O)C1=O	71839111	YHKPICLIGRGYFI-ZDUSSCGKSA-N	314.338	0.637	0	40	DCAB	
CC[C@H]1CN(C(=O)C2(C(=O)NC)CC2)C[C@@H]1N1CCOCC1	84735660	BFKWUGSFDXXAGZ-STQMWFEESA-N	309.410	0.082	0	40	DCAB	
C[C@@H]1CN(C)CCN1C(=O)c1ccc(N2CCNC2=O)cc1	89938526	WTNUODSZEGONNW-GFCCVEGCSA-N	302.378	0.992	0	40	DCAB	
O=C1NCC[C@H]1Oc1ccccc1S(=O)(=O)N1CCCC1	521397030	LYRVBGLPEKQUOZ-GFCCVEGCSA-N	310.375	0.738	0	40	DCAB	
O=C(O)/C=C\C(=O)Nc1ccccc1NC(=O)/C=C/C(=O)O	31719619	BUZUJIODQZZMDT-CGXWXWIYSA-N	304.258	0.845	0	40	DCAB	
COc1cc2nc(N(C)CCCNC=O)nc(N)c2cc1OC	34963992	FWNCTLUUKXETML-UHFFFAOYSA-N	319.365	0.802	0	40	DCAB	in-vitro
O=C(CN1CCOCC1)N1CCOC[C@H](Cc2ccccn2)C1	72388193	KNRCJLRJIVTTIC-OAHLLOKOSA-N	319.405	0.431	0	40	DCAB	
COc1ccccc1N1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H](O)[C@H]3O)[C@H]2C1=O	43753747	PWUYLOQJZOPQAR-OSTXOMKTSA-N	303.314	0.172	0	40	DCAB	
O=C(O)[C@@H]1Cn2c(O)nnc2CN1CC1Cc2ccccc2C1	571396666	JWCWIGOZKMNFGF-ZDUSSCGKSA-N	314.345	0.668	0	40	DCAB	
CN(C)C(=O)CNC(=O)[C@@]1(C)CC(c2ccccc2F)=NO1	96192480	XSZLFZSYOFSECL-OAHLLOKOSA-N	307.325	0.913	0	40	DCAB	
Cc1cncnc1N1CCN(S(=O)(=O)c2cccnc2)CC1	96024476	FQKUAYJDZLTMPS-UHFFFAOYSA-N	319.390	0.691	0	40	DCAB	
O=C(c1cnccn1)N1C[C@H]2CCN(c3cncnc3)C(=O)[C@@H]2C1	96082101	SYRCRSTYMSFRCP-DGCLKSJQSA-N	324.344	0.392	0	40	DCAB	
Cc1cnc(N2CC[C@@]3(C[C@@H]3C(=O)N3CCOCC3)C2)nc1	96228647	OKISWDVOTRYXGW-CZUORRHYSA-N	302.378	0.860	0	40	DCAB	
COc1c(CN2CCN(C[C@@H]3CCOC3)CC2)c(C)nn1C	93817787	JOPKBPQEEGRZND-AWEZNQCLSA-N	308.426	0.891	0	40	DCAB	
O=C(O)CN1CC[C@]2(CC(=O)N(c3ccc4c(c3)OCO4)C2)C1	96239431	VVAHPDVVMYPTGZ-INIZCTEOSA-N	318.329	0.929	0	40	DCAB	
O=C(N1CCCC1)N1CCO[C@@H]2[C@@H](Cn3cnnc3)CC[C@H]21	96082676	VVQUGJIQQPKRHR-MGPQQGTHSA-N	305.382	0.973	0	40	DCAB	
COCCN1C[C@H]2O[C@H](C[C@H]2C(=O)NCc2cccnc2)C1	247831853	HVJIGGCNJLODBU-RBSFLKMASA-N	305.378	0.434	0	40	DCAB	
COc1ccccc1-n1nc(C(=O)O)c(N2CCN(C)CC2)n1	256049332	ZJZVGTHXOQEVTF-UHFFFAOYSA-N	317.349	0.726	0	40	DCAB	
CS(=O)(=O)N1CC[C@@H](Cc2cncc(-c3ncco3)n2)C1	257205307	AYLITSBIIHRQBK-JTQLQIEISA-N	308.363	0.956	0	40	DCAB	
COc1ccccc1[C@@H]1CN(C(=O)CNC(C)=O)CCN1C	257295640	QZGQRQDUOLOQQW-AWEZNQCLSA-N	305.378	0.646	0	40	DCAB	
O=C(CNS(=O)(=O)c1ccc(Cl)cc1)NCCCO	290044741	CVJPAEGUQXGQHX-UHFFFAOYSA-N	306.771	0.117	0	40	DCAB	
CC(=O)NCC(=O)N1CC[C@@H](O)[C@H](Cc2cccc(F)c2)C1	585274704	MDNGOEVBSUMENI-UKRRQHHQSA-N	308.353	0.714	0	40	DCAB	
CCCN(CCO)C[C@@H](O)COCc1ccc2c(c1)OCO2	46342896	ZGNBFMCYCZXTPI-CQSZACIVSA-N	311.378	0.997	0	40	DCAB	
CCCCS(=O)(=O)NCCCN1CCC[C@H]1C(=O)N(C)C	58390948	KYSGNWBJYOXOEO-ZDUSSCGKSA-N	319.471	0.649	0	40	DCAB	
Cc1cc(=O)n2c(n1)SC[C@@H]2CC(=O)NC[C@H]1CCCO1	14031533	DKVMIDYWKHBMHK-WDEREUQCSA-N	309.391	0.884	0	40	DCAB	
CCNC(=O)NC(=O)[C@@H](Sc1nnnn1C)c1ccccc1	6589954	USBJJAWZEVXXAU-JTQLQIEISA-N	320.378	0.889	0	40	DCAB	
Cc1nc(N2CC[C@H](N(C)S(C)(=O)=O)C2)c2ccncc2n1	1888854210	JYHYQHLZBVAWNC-NSHDSACASA-N	321.406	0.803	0	40	DCAB	
Cc1cccc(-c2nnc(S)n2CC(=O)N[C@@H](C)C(N)=O)c1	41842033	SHUIJLPMTOBQMM-VIFPVBQESA-N	319.390	0.532	0	40	DCAB	
CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21	13531668	AMBPJZGWGHQUOG-UHFFFAOYSA-N	313.317	0.899	0	40	DCAB	
CCOC(=O)C1=NN[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]12	100510441	ZSWXBPWBKTXLBE-QWRGUYRKSA-N	317.301	0.076	0	40	DCAB	
NC(=O)C1CCN(CCCn2c(=O)[nH]c3ccccc32)CC1	32753250	OTCRDQPQOUACNN-UHFFFAOYSA-N	302.378	0.917	0	40	DCAB	
COC(=O)C1=NN[C@@]2(CC(=O)N(c3cccc(OC)c3)C2=O)C1	545842	PUUGHXZJNHUIGS-OAHLLOKOSA-N	317.301	0.220	0	40	DCAB	
CCOC(=O)C(=O)[C@H](NC(=O)Cc1ccccc1)C(=O)OCC	1600987	ARZNIFRWWRFOHC-ZDUSSCGKSA-N	321.329	0.409	0	40	DCAB	
C[C@@H](O)CNC(=O)/C(=C/c1ccc[nH]1)NC(=O)c1ccco1	4984170	VKSUEHBWLGGXBK-BKLZJWBFSA-N	303.318	0.876	0	40	DCAB	
CNS(=O)(=O)CC(=O)N[C@H](C)Cc1cccc(Cl)c1	83599326	QERFKCPAEGYJPL-SECBINFHSA-N	304.799	0.936	0	40	DCAB	
Cc1ccc(SCCN[C@@H]2CS(=O)(=O)C[C@H]2O)cc1	23624164	PRJIALPVMFQWQR-CHWSQXEVSA-N	301.433	0.835	0	40	DCAB	
Cn1ncc2c(=O)n(C[C@H](O)COCc3ccccc3)cnc21	42757787	LUEFDMXOCKGYBV-ZDUSSCGKSA-N	314.345	0.708	0	40	DCAB	
CC(C)Cc1nnc(NC(=O)CCn2ccc(=O)[nH]c2=O)s1	28296034	NDUFBHCGVNQQLM-UHFFFAOYSA-N	323.378	0.615	0	40	DCAB	
OCCN1CCN(C[C@@H](O)COC[C@H]2C[C@@H]3CC[C@@H]2C3)CC1	101244475	SHXPZYFBFXCBKJ-QBPKDAKJSA-N	312.454	0.410	0	40	DCAB	
C[C@H](NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1)c1ccccn1	44369853	MYDYYDOQFXKUKG-NWDGAFQWSA-N	311.407	0.930	0	40	DCAB	
C[C@H](NS(C)(=O)=O)C(=O)N1CCC[C@@H](c2ccn[nH]2)C1	72313342	XFFRJBWLQGUSNV-VHSXEESVSA-N	300.384	0.053	0	40	DCAB	
CC(=O)N[C@H](C(=O)N1CCN(c2cnccn2)CC1)C(C)C	44895560	MDHVKBDIJCQSDZ-AWEZNQCLSA-N	305.382	0.286	0	40	DCAB	
CN(C)c1nc(N)nc(COC(=O)c2ccc3c(c2)OCO3)n1	10389255	SOUJPHUADBZXPH-UHFFFAOYSA-N	317.305	0.606	0	40	DCAB	
COCCNC(=O)c1nc(COc2ccccc2C(N)=O)no1	36360155	RIYYFNQLZJZTTD-UHFFFAOYSA-N	320.305	0.124	0	40	DCAB	
CN(Cc1ccsc1)C(=O)NC1CCN(CC(N)=O)CC1	45607955	BRCGPMHGTLIKCO-UHFFFAOYSA-N	310.423	0.839	0	40	DCAB	
Cc1cc(CN2CCN(C(=O)[C@H]3CC(=O)N(C)C3)CC2)no1	46166767	NZQBWJKADXJLPE-LBPRGKRZSA-N	306.366	0.106	0	40	DCAB	
CCCNC(=O)[C@@H](C)NC(=O)c1nn(C)c(=O)c2ccccc12	6540723	BPFSURUAOACPNF-SNVBAGLBSA-N	316.361	0.578	0	40	DCAB	
Cc1nc(C)n(C[C@@H]2CCCN2CC(=O)NC2CCOCC2)n1	69521575	CZRKFOKSUHELBC-HNNXBMFYSA-N	321.425	0.655	0	40	DCAB	
CCOC(=O)CCCNS(=O)(=O)CC1(CC(=O)OC)CC1	72313153	AIBLVFQRMKYQSP-UHFFFAOYSA-N	321.395	0.592	0	40	DCAB	
NC(=O)c1ccccc1NC(=O)C[C@H](CN1CCCC1)C(=O)O	72325328	QPWZHHGQIXBOPV-LLVKDONJSA-N	319.361	0.911	0	40	DCAB	biogenic
C[C@H](C(=O)N1CCOCC1)N1CCC(c2cnn(C)c2)CC1	97202684	KUVFOIFHQDGSIJ-CYBMUJFWSA-N	306.410	0.847	0	40	DCAB	
COc1ccnc(N2CCN(C(=O)Cn3cc(C)cn3)CC2)n1	71830311	KJKQVSSJMADTLK-UHFFFAOYSA-N	316.365	0.339	0	40	DCAB	
Cc1cc(NC(=O)[C@@H](C)N2CCN(c3cnccn3)CC2)on1	96839889	QWOGZCPBNMRUHR-GFCCVEGCSA-N	316.365	0.922	0	40	DCAB	
C[C@H](C(N)=O)N1CCN(c2ncc(Br)cn2)CC1	95356520	HBGKZBPDILDFKJ-MRVPVSSYSA-N	314.187	0.235	0	40	DCAB	
O=C(NC[C@H](O)CN1CCOCC1)[C@@H]1CCCc2sccc21	95442302	ZGCWALOTDZFAIU-GXTWGEPZSA-N	324.446	0.977	0	40	DCAB	
CNC(=O)[C@H]1CCCCN1C(=O)CN(C)C(=O)OC(C)(C)C	89661707	QAQVWQAQXPPQOX-LLVKDONJSA-N	313.398	0.980	0	40	DCAB	
COCCNC(=O)CN(Cc1ccccc1F)S(C)(=O)=O	223141685	JUMSAGIHHASXOO-UHFFFAOYSA-N	318.370	0.350	0	40	DCAB	
CN(C)C(=O)N1CCn2cc(CNC(=O)C3CCC3)nc2C1	96059475	RTMNMCKIEGQGGO-UHFFFAOYSA-N	305.382	0.797	0	40	DCAB	
CNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3ccoc3)C[C@H]2N1C(C)C	96110679	NCEYYEQVLHMJHS-MELADBBJSA-N	305.378	0.949	0	40	DCAB	
CCN1C[C@H]2CCN(C(=O)c3cc[nH]n3)CC[C@H]2S1(=O)=O	96145542	WOEJPJDRBBKPEY-ZYHUDNBSSA-N	312.395	0.296	0	40	DCAB	
COCCC(=O)N1CCCn2c(nnc2Cn2cccc2)C1	96259651	VUONFBIDMMSJCA-UHFFFAOYSA-N	303.366	0.897	0	40	DCAB	
Cc1cncc(C(=O)N2CC[C@H]3[C@H]2CCN3S(C)(=O)=O)c1	96184501	FLNYDUYYWNCZEP-OLZOCXBDSA-N	309.391	0.638	0	40	DCAB	
Cn1cc(CN2C[C@H]3OC[C@H](CC(=O)N4CCCO4)[C@H]3C2)cn1	96216837	VTFLESQSCZLIJG-RRFJBIMHSA-N	320.393	0.421	0	40	DCAB	
Cc1cc(N2CC[C@](O)(CNC(=O)c3cscn3)C2)ncn1	257334492	YGERFNRUSHVDHP-AWEZNQCLSA-N	319.390	0.613	0	40	DCAB	
Cc1ccc(CN(CC(=O)O)[C@H]2CS(=O)(=O)C[C@@H]2O)cc1	575419957	BOGJLVYZHQZHOV-STQMWFEESA-N	313.375	0.040	0	40	DCAB	
CCn1cc(C(=O)N2CCC[C@@]2(COC)CC(=O)NC)c(C)n1	585278910	WUWKHONBGUUZHB-INIZCTEOSA-N	322.409	0.969	0	40	DCAB	
CN(C(=O)c1ccc2ncccc2c1)[C@@H]1COC[C@@H](O)[C@H]1O	585286969	PMFZYLHEYRQDBA-KFWWJZLASA-N	302.330	0.427	0	40	DCAB	
Cc1nn(CN(C)CC(=O)N2CCOCC2)c(=S)s1	71896877	HNQSJHLWODXROV-UHFFFAOYSA-N	302.425	0.731	0	40	DCAB	
O=C(CCNC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)NC1CC1	12321136	FGPUZXRYZAQYDG-LBPRGKRZSA-N	315.373	0.824	0	40	DCAB	
CCCCCNS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1	13582148	VJBMJQSRXNCFOJ-UHFFFAOYSA-N	311.363	0.685	0	40	DCAB	
CCCN(C(=O)c1n[nH]c2ccccc12)[C@@H]1COC[C@@H](O)[C@H]1O	643585440	KPPUVQGJUDJCPA-NFAWXSAZSA-N	319.361	0.536	0	40	DCAB	
CC(=O)N1C[C@@H]2C[C@@H](C)N(c3ncnc4ncn(C)c34)[C@@H]2C1	1888842859	RTBQPYWTLDXHIE-ADEWGFFLSA-N	300.366	0.809	0	40	DCAB	
COC(=O)C1=NN[C@@H]2C(=O)N(c3c(C)cc(C)cc3C)C(=O)[C@H]12	100061363	IBSFJPURTCQVNL-QWRGUYRKSA-N	315.329	0.602	0	40	DCAB	
O=C(N1CCC2(CC(NS(=O)(=O)C3CC3)C2)C1)C1(F)CC1	1565544510	IWQYOALWVQLGGB-UHFFFAOYSA-N	316.398	0.951	0	40	DCAB	
COc1cc([C@@H]2ON=C(C(N)=O)[C@H]2C)c(OC)c2c1OCO2	15081604	GQCSZFIIOQVORT-LHLIQPBNSA-N	308.290	0.981	0	40	DCAB	
COCCNC(=O)Cn1nc2c(c1NC(=O)C1CC1)CSC2	23138892	RQGACEHFEVKYFD-UHFFFAOYSA-N	324.406	0.741	0	40	DCAB	
CN1C(=O)[C@@H](NC(=O)C(=O)NCc2ccncc2)c2ccccc21	101455294	IXKNDTJXMPVGOH-AWEZNQCLSA-N	324.340	0.532	0	40	DCAB	
Cc1nc2c(cc1C(=O)N[C@@H]1CCS(=O)(=O)C1)c(C)nn2C	29793559	QRTBJXWUSQJOPT-SNVBAGLBSA-N	322.390	0.502	0	40	DCAB	
Cn1cc(S(=O)(=O)Nc2ccc(Cl)cn2)cc1C(N)=O	69674578	HNLWERMLQIVRLR-UHFFFAOYSA-N	314.754	0.973	0	40	DCAB	
COC(=O)[C@@H](F)CN1CCN(CCN2[C@@H](C)CC[C@H]2C)CC1	76018444	DHRKINHRJKVRHU-ZNMIVQPWSA-N	315.433	0.988	0	40	DCAB	
CCCc1n[nH]c([C@@H]2CN(C(=O)Cc3cnn(C)c3)CCO2)n1	76045870	VZQKFLDXVYUNHD-LBPRGKRZSA-N	318.381	0.633	0	40	DCAB	
CN(C)C(=O)Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O	1330617	UCUXUCACVSOSBS-UHFFFAOYSA-N	315.308	0.810	0	40	DCAB	
Cc1nnc(SCC(=O)Nc2ccccc2C(N)=O)nc1O	4911671	ZPHJZXRSFJRBHA-UHFFFAOYSA-N	319.346	0.715	0	40	DCAB	
C[C@H]1CCCC[C@H]1OCCNC(=O)Cn1ccc(=O)[nH]c1=O	47005019	NJAXQXMOVRPDRB-NWDGAFQWSA-N	309.366	0.248	0	40	DCAB	
C[C@H](C(=O)O)N(C)S(=O)(=O)c1cccc2nsnc12	54053502	WXMDJZZIIQWKOH-ZCFIWIBFSA-N	301.349	0.785	0	40	DCAB	
Cc1cc(NC(=O)[C@@H](C)N2CCc3nn(C)c(=O)cc3C2)on1	72302323	ZHRQLSSDFFPMPF-SNVBAGLBSA-N	317.349	0.462	0	40	DCAB	
O=C1NC(=O)[C@H](CC(=O)N2CCC(Oc3ccccc3)CC2)N1	56377632	HRPUJIFARIHAQD-ZDUSSCGKSA-N	317.345	0.655	0	40	DCAB	
O=C1NCCN1CCN1CCN(C(=O)c2ccccc2)CC1	26378120	ICPKTAVYZBVYRF-UHFFFAOYSA-N	302.378	0.470	0	40	DCAB	
COC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1	3290116	QBOWRHRTGMENCX-UHFFFAOYSA-N	313.375	0.813	0	40	DCAB	
Cc1ccc(CNC(=O)CN2CCS(=O)(=O)CC2)cc1F	45876666	MRKXBTXDUDPNEL-UHFFFAOYSA-N	314.382	0.481	0	40	DCAB	
CCCn1c(C(=O)NC(C)(C)C)cc2c(=O)n(C)c(=O)n(C)c21	11845262	HXOOFAJYMIYSFP-UHFFFAOYSA-N	320.393	0.977	0	40	DCAB	
CCOc1cc(C)nc(N2CCN(C(=O)c3cc[nH]n3)CC2)n1	69848211	VZVFARSGIRQXHQ-UHFFFAOYSA-N	316.365	0.869	0	40	DCAB	
C[C@@H](C(N)=O)N1CCC(C(=O)NCCc2cccs2)CC1	63301882	DGWLDYBSIXCBDQ-NSHDSACASA-N	309.435	0.993	0	40	DCAB	
O=C(CN1CCC[C@H](O)C1)N1CCN(c2ccccc2F)CC1	39519502	LANMZQQYYGPDRD-AWEZNQCLSA-N	321.396	0.931	0	40	DCAB	
Cc1cc(C)cc(OCCNC(=O)CN2C(=O)CNC2=O)c1	65855066	QTXICFUFBXHZDJ-UHFFFAOYSA-N	305.334	0.350	0	40	DCAB	
O=S1(=O)C[C@H]2NC(=S)N(c3ccc4c(c3)OCO4)[C@H]2C1	6670335	QSAICIIZNHTYKH-BDAKNGLRSA-N	312.372	0.275	0	40	DCAB	
COc1cc([C@H]2CC(=O)Nc3nc(N)[nH]c(=O)c32)ccc1O	17015169	QUTYQXICRZCIDB-SSDOTTSWSA-N	302.290	0.540	0	40	DCAB	
C[C@H]1CN(C(=O)CN2CCCC[C@@H]2Cn2cncn2)CCO1	69493044	NOGBPFZHDFPSPO-UONOGXRCSA-N	307.398	0.380	0	40	DCAB	
O=C(CN1CSCC1=O)Nc1ccc(N2CCOCC2)cc1	8428572	VKROMLMAMXTRKG-UHFFFAOYSA-N	321.402	0.995	0	40	DCAB	
COc1cc2c(nn1)CCN(CC(=O)Nc1nncs1)C2	83925426	VHLJGGIGVKMWDI-UHFFFAOYSA-N	306.351	0.334	0	40	DCAB	
O=C(CN[C@@H](CO)c1cc(F)c(F)c(F)c1)N1CCOCC1	97081984	DTZTXMSSSZQARR-LBPRGKRZSA-N	318.295	0.586	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)N1CCCC[C@H]1c1cn[nH]c1	95452806	YBNVCADSSYOUMH-NEPJUHHUSA-N	312.395	0.833	0	40	DCAB	
CN1C[C@H](COC(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)CC1=O	95459248	PJOOWHIGGACNQQ-ISTVAULSSA-N	312.391	0.462	0	40	DCAB	
O=C1NC[C@H](C(=O)NCc2cc(F)cc(Br)c2)N1	89764393	UTFZJLMUOGXWHO-SECBINFHSA-N	316.130	0.886	0	40	DCAB	
CC(C)N1C(=O)N[C@]2(CCN(CCN3CCCCC3)C2)C1=O	89869842	LTBFUYSZOINABW-INIZCTEOSA-N	308.426	0.877	0	40	DCAB	
C[C@@H](CC(=O)N[C@H]1CCC(=O)N(C)C1)NC(=O)C1CCCC1	89894530	PBMJMJALTOEGDK-AAEUAGOBSA-N	309.410	0.808	0	40	DCAB	
O=C(CN1CCNCC1)Nc1ccc(Cn2cnnc2)cc1	23292109	VXDVUDSNTUMTOV-UHFFFAOYSA-N	300.366	0.170	0	40	DCAB	
O=C(NCC1(O)CN(C(=O)c2ccsc2)C1)[C@@H]1CCCOC1	1041990618	WKZYCPXTIAAXBP-LLVKDONJSA-N	324.402	0.478	0	40	DCAB	
COCCNC(=O)N1CCN(CC(F)(F)C(F)F)CC1	79350540	AISAOWWKVZVUFF-UHFFFAOYSA-N	301.284	0.860	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)C1(CO)CO	218146881	KXNQSQYLYZCQBS-QWHCGFSZSA-N	314.359	0.287	0	40	DCAB	
CCOC(=O)CCCCCN(C=O)[C@H]1CCS(=O)(=O)C1	217391540	QHBLGXKGLZGVBG-LBPRGKRZSA-N	305.396	0.755	0	40	DCAB	
CN1CCC2(CC1)OC[C@@H](C(=O)O)N2C(=O)c1ccncc1	71980059	LAOOSMXXSXRSIQ-LBPRGKRZSA-N	305.334	0.429	0	40	DCAB	
Cc1cc2n(n1)CCCN(C(=O)[C@H]1CC3(CCNCC3)CN1)C2	72143139	VMRIWGDCTTXIQE-OAHLLOKOSA-N	317.437	0.656	0	40	DCAB	
CCN(CC)C(=O)CN1CCC(NC(=O)C2CC(=O)C2)CC1	566614670	CWJSTSNRPMMRGC-UHFFFAOYSA-N	309.410	0.415	0	40	DCAB	
CN1C(=O)CCc2cc(S(=O)(=O)N3CCOCC3)ccc21	49649464	QXLPDKURTMZJMZ-UHFFFAOYSA-N	310.375	0.617	0	40	DCAB	
Cc1cc(-n2ccnc2)ccc1CN1CCN(C(=O)CO)CC1	192131962	RWTVDILOGPKMTP-UHFFFAOYSA-N	314.389	0.817	0	40	DCAB	
Cn1ncnc1CS(=O)(=O)c1nc(Cc2cccs2)n[nH]1	195162854	JYDVNQMIIYIWHX-UHFFFAOYSA-N	324.391	0.559	0	40	DCAB	
CCN1CCO[C@@H](C(=O)Nc2ccc(-n3ccnc3)nc2)C1	81247016	TYJLAKSZTWWUBW-CYBMUJFWSA-N	301.350	0.927	0	40	DCAB	
O=C(O)CCNC(=O)Cn1nc(-c2cccs2)ccc1=O	49544941	DMVCDNMVPLVDKY-UHFFFAOYSA-N	307.331	0.563	0	40	DCAB	
c1cn2c(n1)CN(C[C@@H]1CCOC1)C[C@@H](Cn1cncn1)C2	96188651	HNRKBGOLJFDGBE-UONOGXRCSA-N	302.382	0.643	0	40	DCAB	
Cc1nnc(C[C@H]2C[C@H]3CN(C(=O)c4cocn4)C[C@H]3O2)o1	96209850	QOBAYDSAQMNKEK-HOSYDEDBSA-N	304.306	0.838	0	40	DCAB	
CC(=O)N1CCOC[C@@]2(CN(Cc3nccs3)CCO2)C1	96049904	UUDDNLPEWVABCL-CQSZACIVSA-N	311.407	0.593	0	40	DCAB	
COC[C@H]1CC[C@H]2[C@H](CCN2S(=O)(=O)c2cn(C)cn2)O1	96186618	VYHWNQFXYVRCCI-WOPDTQHZSA-N	315.395	0.377	0	40	DCAB	
CCNC(=O)CN1CCCN(C(=O)c2n[nH]c3c2CCC3)CC1	96402370	QATITTVBZLDLSW-UHFFFAOYSA-N	319.409	0.182	0	40	DCAB	
CN(C)CC(=O)N1C[C@@H](OCc2ccncc2)[C@H]2OCCC[C@H]21	96065953	BDMHFBGEJYWHOV-INMHGKMJSA-N	319.405	0.918	0	40	DCAB	
CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccccn1)CCO2	96049917	RKWIXWQCXQNUOG-MRXNPFEDSA-N	319.361	0.172	0	40	DCAB	
CCS(=O)(=O)N1CCCn2c(nnc2Cn2cccn2)C1	96259663	QUJQHWQIPKQPKH-UHFFFAOYSA-N	310.383	0.078	0	40	DCAB	
O=C(C1CCC1)N1CCn2c(COc3ncccn3)nnc2C1	96259054	KCBIDKAAUMNJGD-UHFFFAOYSA-N	314.349	0.789	0	40	DCAB	
CS(=O)(=O)N1CCO[C@H]2CC[C@H]1[C@@H]2Oc1ncccc1F	247555744	XFSINBFTYCCYFJ-SRVKXCTJSA-N	316.354	0.791	0	40	DCAB	
CC(C)NC(=O)Cc1cn2c(n1)[C@@H](C)N(S(C)(=O)=O)CC2	247997510	MXKCAOYUNHQUDF-SNVBAGLBSA-N	314.411	0.286	0	40	DCAB	
Cc1c[nH]nc1[C@@H]1CCCCN1S(=O)(=O)N1CCOCC1	257326141	WVZRWQVTNHNFRS-LBPRGKRZSA-N	314.411	0.822	0	40	DCAB	
Cc1c[nH]c([C@@H]2CN(C(=O)c3ccc(=O)n(C)c3)CCO2)n1	257299646	RQYGOHFKWGYVMD-LBPRGKRZSA-N	302.334	0.631	0	40	DCAB	
CC(=O)N1CCC(C(=O)N2CCO[C@H](c3nc(C)c[nH]3)C2)CC1	257232375	GKPKIIIBAHGYSR-AWEZNQCLSA-N	320.393	0.877	0	40	DCAB	
CC(=O)Nc1cc(S(=O)(=O)N(C)CC(=O)O)ccc1F	261918201	XHZOJOCNPYNOFQ-UHFFFAOYSA-N	304.299	0.489	0	40	DCAB	
Cn1nccc1/C=C/C(=O)N[C@@H]1CCC[C@@H](N2CCCC2)[C@@H]1O	585289075	FHEFIMARELSWES-JTWJQQFASA-N	318.421	0.927	0	40	DCAB	
CN(C)C[C@@H]1CCn2nccc2CN1C(=O)c1cc(O)ncn1	585097854	RXSFMAULCKCITG-NSHDSACASA-N	316.365	0.355	0	40	DCAB	
Cc1nccc([C@@H]2CCCN(CCS(=O)(=O)N(C)C)C2)n1	585081718	MPZIZRCIPBAGKF-CYBMUJFWSA-N	312.439	0.856	0	40	DCAB	
CN([C@H]1CCCN(c2ncnc3[nH]cnc23)C1)S(C)(=O)=O	78401028	DJAVBAOJOBKXEE-VIFPVBQESA-N	310.383	0.213	0	40	DCAB	
COc1ccccc1CNC(=O)[C@H]1CCCN1S(C)(=O)=O	16960929	BVBNRKCPMBGLIY-GFCCVEGCSA-N	312.391	0.735	0	40	DCAB	
CN1CCN(CC(=O)N2CCN(c3ccccc3)CC2)CC1	19881340	WNKXJGKFHRDCOZ-UHFFFAOYSA-N	302.422	0.583	0	40	DCAB	
CN1CCN([C@@H](CC(=O)Nc2ccc(F)cc2)C(=O)O)CC1	22584917	LVIUGDLKQVZHDZ-ZDUSSCGKSA-N	309.341	0.855	0	40	DCAB	
Cn1cnc(C(=O)N2CCO[C@@H]3[C@H](Cn4cccn4)CC[C@@H]32)n1	1565542127	SQVIENRFYGHUJQ-RWMBFGLXSA-N	316.365	0.331	0	40	DCAB	
O=C([C@@H]1COc2ccccc2O1)N1CC(Nc2cnccn2)C1	675007589	PZBQEZACARMGKB-AWEZNQCLSA-N	312.329	0.939	0	40	DCAB	
O=C(NC[C@H]1CCCO1)[C@H]1CC(=O)N(Cc2ccccn2)C1	40505030	BEBWTLSUXDOMHB-GXTWGEPZSA-N	303.362	0.725	0	40	DCAB	
CCC(Nc1cccc(C(=O)O)c1)=C1C(=O)NC(=O)NC1=O	101041095	HQIFEYHLVGFZAC-UHFFFAOYSA-N	303.274	0.827	0	40	DCAB	
COCC(=O)Nc1ccc(N[C@H](C)C(=O)N2CCNC2=O)cc1	32771666	VWZFCJPGRGBPGM-SNVBAGLBSA-N	320.349	0.624	0	40	DCAB	
C[C@@H](NCC(=O)N[C@H]1CCS(=O)(=O)C1)c1ccccc1F	32811066	XZXJSMUNNTZUDI-MNOVXSKESA-N	314.382	0.780	0	40	DCAB	
CC(C)COC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O	1653732	INHTZSHVHMIHHB-NQMVMOMDSA-N	316.379	0.884	0	40	DCAB	
CCOC(=O)c1nonc1NNc1nonc1C(=O)OCC	2197556	VKXCUOBAERRVMF-UHFFFAOYSA-N	312.242	0.245	0	40	DCAB	
O=C(COC(=O)c1ccccc1F)N[C@@H]1CCS(=O)(=O)C1	3530791	LZEQIKMJULOFNC-SECBINFHSA-N	315.322	0.286	0	40	DCAB	
C[S@@](=O)CCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1	4621841	WYYDADXMRUQBLF-SFHVURJKSA-N	324.811	0.706	0	40	DCAB	
O=C1[C@@H]2[C@H]3C[C@@H]([C@@H](O)[C@H]3O)[C@H]2C(=O)N1c1cccc(Cl)c1	105342022	JHVMYMCZPFIKFZ-GRRRKWKPSA-N	307.733	0.817	0	40	DCAB	
O=C(NCc1ccc2c(c1)OCCO2)N[C@H]1CCCCNC1=O	43162819	QKSWQCZWHNEJCE-LBPRGKRZSA-N	319.361	0.926	0	40	DCAB	
CC(C)CN1CCO[C@@H](CNC(=O)N[C@H](C)Cn2ccnc2)C1	106564387	QYKLIZKZMGNNHW-CABCVRRESA-N	323.441	0.928	0	40	DCAB	
Cn1ccs/c1=N\C(=O)Cn1nnn(-c2cccs2)c1=O	102847508	VEOCZXCQLBBWOE-BENRWUELSA-N	322.375	0.018	0	40	DCAB	
O=C(NC[C@H]1CCS(=O)(=O)C1)[C@@H]1COc2ccccc2O1	44457208	IWWUCYVKPMFYQM-MFKMUULPSA-N	311.359	0.377	0	40	DCAB	
NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CN1CCCC1	27271051	JCCOKPYTDYEXIS-UHFFFAOYSA-N	309.391	0.319	0	40	DCAB	
CCN1CC[C@@H](CNC(=O)N2CCN(c3ncccn3)CC2)C1	48251813	GCUAZXRACWVUCX-AWEZNQCLSA-N	318.425	0.650	0	40	DCAB	
C[C@H]1C[C@@H](C)CN(CCCNC(=O)Cn2nc(O)ccc2=O)C1	44952619	VFDBBCALHWJBOJ-BETUJISGSA-N	322.409	0.433	0	40	DCAB	
Cc1noc(CS(=O)(=O)CC(=O)N2C[C@@H](C)C[C@@H](C)C2)n1	44938342	BKMCXGNEBNCFLP-AOOOYVTPSA-N	315.395	0.797	0	40	DCAB	
O=C(CN1CCCC1=O)NCc1cccnc1N1CCOCC1	44908546	UQRTVQQNXKFNCE-UHFFFAOYSA-N	318.377	0.157	0	40	DCAB	
CC(C)NS(=O)(=O)Cc1ccccc1CNC1=NCCCN1	58366221	UHZHXDAYJDCEGO-UHFFFAOYSA-N	324.450	0.953	0	40	DCAB	
O=C(c1cc(C2CC2)[nH]n1)N1CCN(C(=O)[C@@H]2CCCO2)CC1	45053240	NLEIDVFKIIOOPP-AWEZNQCLSA-N	318.377	0.751	0	40	DCAB	
CC(C)=CC(=O)OCC(=O)NC(=O)[C@@H]1COc2ccccc2O1	3348028	RRZKEHCQVNHBNY-ZDUSSCGKSA-N	319.313	0.979	0	40	DCAB	
O=C(O)C[C@@H](NC(=O)CN1CSCC1=O)c1ccccc1	36969577	HEBHCYFLYBDODR-LLVKDONJSA-N	308.359	0.852	0	40	DCAB	
CN1CCN(c2ccc(CNC(=O)Nc3cn[nH]c3)cn2)CC1	48303028	XLLBPRITIQLDBH-UHFFFAOYSA-N	315.381	0.878	0	40	DCAB	
Cc1cc(NC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)no1	8990203	XPKXHDMURBFECH-UHFFFAOYSA-N	300.274	0.625	0	40	DCAB	
CC(=O)NCCNC(=O)C1CCN(C(=O)c2cccs2)CC1	65458115	QNIGUTXJSREDOH-UHFFFAOYSA-N	323.418	0.853	0	40	DCAB	
O=C1CCC(C(=O)NCc2ccnc(N3CCCC3)c2)=NN1	65608278	FMAVQIFMRBVERH-UHFFFAOYSA-N	301.350	0.564	0	40	DCAB	
CC(C)C[C@H](N)C(=O)N1CCC(C(=O)N[C@H](C)C(=O)O)CC1	5817323	HOFBKIOPHRQWQM-PWSUYJOCSA-N	313.398	0.188	0	40	DCAB	biogenic
O=C(N[C@@H]1CS(=O)(=O)C[C@H]1N1CCCCC1)c1ccco1	69776566	DXGKAFQVLBSPIB-VXGBXAGGSA-N	312.391	0.661	0	40	DCAB	
O=C(CCn1ccccc1=O)N1CCC[C@H](n2cncn2)C1	72234847	GLMOJQMIRABZOW-ZDUSSCGKSA-N	301.350	0.694	0	40	DCAB	
O=C(O)CN1N=C(c2nc(-c3ccncc3)no2)CCC1=O	72265067	KOBRTJWXNMMQBP-UHFFFAOYSA-N	301.262	0.543	0	40	DCAB	
COC(=O)C[C@@H](C)NC(=O)C(=O)Nc1cc(OC)cc(OC)c1	95985747	QURJMBWLZUDUEZ-SECBINFHSA-N	324.333	0.710	0	40	DCAB	
COc1ccc(C)cc1NC(=O)NC[C@@H](O)CN1CCOCC1	89618731	KVWVGFFFSQQYLA-CYBMUJFWSA-N	323.393	0.818	0	40	DCAB	
O=C(NCCn1ncccc1=O)[C@@H]1COc2ccccc2O1	38510229	GKGLUJWVIIJLAW-ZDUSSCGKSA-N	301.302	0.200	0	40	DCAB	
CN(C)C(=O)[C@@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1	38754490	QIJQCBVCVBFCBV-NSHDSACASA-N	318.782	0.955	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCO[C@](C)(c3cc[nH]n3)C2)c1	72364495	LQHOPRRKJPESOF-LBPRGKRZSA-N	311.367	0.080	0	40	DCAB	
COCC(=O)N1CCN(c2cc(-n3cccc3)nc(C)n2)CC1	85557436	SWNYYOUPHXRUGO-UHFFFAOYSA-N	315.377	0.871	0	40	DCAB	
CNC(=O)COc1ccc(S(=O)(=O)NC2CC2)cc1F	226686620	VYLPKEWTINETDF-UHFFFAOYSA-N	302.327	0.391	0	40	DCAB	
Cc1c(-c2ccnc(N3CCN(C)CC3)n2)cnc2ncnn12	49546968	MJTJWTIAKOHZFP-UHFFFAOYSA-N	310.365	0.642	0	40	DCAB	
COc1ccc2c(c1)CCC[C@@]21NC(=O)N(CCC(N)=O)C1=O	40477482	XQUVHIAGNYFIIZ-MRXNPFEDSA-N	317.345	0.654	0	40	DCAB	
CCNS(=O)(=O)CCNC(=O)Cc1cc(F)ccc1F	80177051	HFDRSQAEGDHOOK-UHFFFAOYSA-N	306.334	0.563	0	40	DCAB	
Cn1cc(N2C[C@]3(CCN(Cc4nccn4C)C3)CC2=O)cn1	96239296	DARYJTBHSMNVJY-MRXNPFEDSA-N	314.393	0.783	0	40	DCAB	
c1cnc(N2CC[C@@]3(COCCN([C@@H]4CCOC4)C3)C2)nc1	96070401	OEHCKIAIXUUOGR-ZBFHGGJFSA-N	304.394	0.794	0	40	DCAB	
O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)NC[C@H]1CCCO1	245228375	TXJCYEIIJFAOEZ-UPJWGTAASA-N	308.378	0.847	0	40	DCAB	
Cc1cc(O)nc([C@@H]2CN(C(=O)c3cccnn3)CCO2)n1	257237141	HFIDJKXIDKEDAS-NSHDSACASA-N	301.306	0.494	0	40	DCAB	
CC(=O)N1CCN(CCC(F)(F)F)C[C@@H](C(=O)N(C)C)C1	257304695	SMTHNTQZWVYMOL-LLVKDONJSA-N	309.332	0.807	0	40	DCAB	
Cn1nccc1C(=O)N[C@@H]1C[C@H]2Oc3ccccc3N[C@H]2[C@@H]1O	257260179	LBQWTEJCCWFHQR-JUDXGUMMSA-N	314.345	0.525	0	40	DCAB	
CN1CCN(NC(=O)c2cccnc2O[C@H]2CCOC2)CC1	253408278	XKELQPUZBCHGLE-LBPRGKRZSA-N	306.366	0.142	0	40	DCAB	
CCOC(=O)CN1CCN(c2ccc(C(=O)OCC)cn2)CC1	47866640	UAUDHNUBHAVPID-UHFFFAOYSA-N	321.377	0.943	0	40	DCAB	
C[C@@H](CCc1ccccc1)NC(=O)[C@@H](C)N1CCNC(=O)C1	57024624	PHRYDPRHEMMGEE-UONOGXRCSA-N	303.406	0.944	0	40	DCAB	
COC(=O)[C@@H](CC(C)C)NC(=O)CN1C(=O)NC(C)(C)C1=O	69537987	CQRNRPWWDCWVMV-SECBINFHSA-N	313.354	0.021	0	40	DCAB	
COCCNC(=O)CSc1nc(C(F)(F)F)cc(=O)[nH]1	5155141	DTLWFKCXWSOPJO-UHFFFAOYSA-N	311.285	0.643	0	40	DCAB	
CN([C@@H]1CCN(c2ncnc3ncccc23)C1)S(C)(=O)=O	1888855965	ZPBFODJBLFOUBY-SNVBAGLBSA-N	307.379	0.495	0	40	DCAB	
Cc1nnc2ccc(N3CCO[C@H](C(=O)N4CCCC4)C3)nn12	1889119459	OQJKQYXXHKYXMQ-LBPRGKRZSA-N	316.365	0.260	0	40	DCAB	
CN(C)c1ccc(N2CCN(c3nccn4nccc34)CC2)nn1	1889134439	LICOYZXKLGYEPQ-UHFFFAOYSA-N	324.392	0.912	0	40	DCAB	
CC(=O)Nc1nonc1NC(=O)CSc1nccc(O)n1	8869170	IOLZWXDPKOWMHS-UHFFFAOYSA-N	310.295	0.254	0	40	DCAB	
Cc1cc(N2CCC(C(=O)N3CCN(C)CC3)CC2)nc(N)n1	52161204	NDNGMIXVNVIMSN-UHFFFAOYSA-N	318.425	0.358	0	40	DCAB	
CCNC(=O)c1ncn2c1CC[C@H](C(=O)N1CCOCC1)C2	2055713749	GUZWBRCZGVSJMD-NSHDSACASA-N	306.366	0.054	0	40	DCAB	
O=C(O)c1ccc(Cl)c(S(=O)(=O)Nn2cnnc2)c1	226860659	HVQSTJSOLRWDTQ-UHFFFAOYSA-N	302.699	0.562	0	40	DCAB	
CCCCNC(=O)Cc1noc(CSc2nnnn2C)n1	32322652	WVRBPONXUCQSSN-UHFFFAOYSA-N	311.371	0.344	0	40	DCAB	
COC(=O)CNC(=O)c1nc(SC)ncc1Br	41097757	CVGANSFJFTZGLE-UHFFFAOYSA-N	320.168	0.864	0	40	DCAB	
CCN(Cc1cccs1)C(=O)Cn1ccc(=O)n(C)c1=O	32993430	KBTNKQKAKCZFAL-UHFFFAOYSA-N	307.375	0.657	0	40	DCAB	
Cc1cccc2c(=O)n(CC(=O)N3CCO[C@H](C)C3)cnc12	29790150	YHLRVUGXMQECOD-GFCCVEGCSA-N	301.346	0.952	0	40	DCAB	
CC(C)NC[C@@H](O)C(=O)N[C@H](C)[C@@H]1COc2ccccc2O1	4024393	NOLYDRWVAQOLDK-JMSVASOKSA-N	308.378	0.690	0	40	DCAB	
O=C(O)[C@@H]1[C@@H]2C=C[C@]3(CN(c4ccc5c(c4)OCO5)C(=O)[C@H]13)O2	100917921	SLPZEBLBIJOIBQ-YPHNTLSLSA-N	315.281	0.786	0	40	DCAB	
CN(C)c1nc(N)nc(Cn2nnc(-c3cccc(F)c3)n2)n1	23105621	SCMJOQRYGGZXIV-UHFFFAOYSA-N	315.316	0.361	0	40	DCAB	
COc1ccnc(N2CCN(CCCS(C)(=O)=O)CC2)c1	104720136	SPPJGWBDKVBBKG-UHFFFAOYSA-N	313.423	0.647	0	40	DCAB	
C[C@@H]1CN(C)CCN1C(=O)[C@H](Cc1ccccc1)n1cnnn1	107581179	NOAPFZALBRECLN-HIFRSBDPSA-N	314.393	0.619	0	40	DCAB	
O=S1(=O)C[C@H](O)[C@@H](NC[C@@H](c2ccccc2)N2CCCC2)C1	35380210	FZQXFCKUFDXIGB-JYJNAYRXSA-N	324.446	0.571	0	40	DCAB	
COCCCNC(=O)C(=O)NCCOc1c(C)cccc1C	59417401	XKMDGEYYYNHNBJ-UHFFFAOYSA-N	308.378	0.951	0	40	DCAB	
C[C@H]1CCCN(C(=O)Cn2c(-c3ncccn3)noc2=O)C1	58290070	UJBJOPJQUPKBMK-JTQLQIEISA-N	303.322	0.552	0	40	DCAB	
C[C@@H](C(=O)NC(N)=O)N1CCC(C(=O)NCc2ccco2)CC1	58415699	YXRZTXLNSHMAJA-JTQLQIEISA-N	322.365	0.191	0	40	DCAB	
CCCn1c(N)c(C(=O)CN2CCCCC2)c(=O)n(C)c1=O	3325571	FFAWSQXYMFMSCM-UHFFFAOYSA-N	308.382	0.208	0	40	DCAB	
CC(=O)NCCCNC(=O)c1nc(C)n(-c2ccc(F)cc2)n1	65415693	XULSRMSFAUZIPK-UHFFFAOYSA-N	319.340	0.971	0	40	DCAB	
O=c1n(CN(C2CC2)[C@H]2CCS(=O)(=O)C2)nc2ccccn12	14266406	SCOURPIKRDDIOK-LBPRGKRZSA-N	322.390	0.105	0	40	DCAB	
CCCN1C[C@@H]2Cc3nnc(C(=O)NCCOC)n3C[C@H]2C1	306137208	QOZNFZXNCVOYSU-NWDGAFQWSA-N	307.398	0.168	0	40	DCAB	
O=CN(CCS(=O)(=O)N1CCCCC1)Cc1cccnc1	9302939	ALBKWVWQDMSMSI-UHFFFAOYSA-N	311.407	0.856	0	40	DCAB	
CC(=O)N1CSC[C@@H]1C(=O)N1CCC[C@@H]1Cn1cccn1	69742177	RPYGDAZKECNSGC-CHWSQXEVSA-N	308.407	0.796	0	40	DCAB	
CCn1c(SC[C@H]2CCOCO2)nnc1N1CCOCC1	69770583	LEXPGUJHKRTXGJ-LLVKDONJSA-N	314.411	0.990	0	40	DCAB	
CC(C)(C)CN(CCCO)C(=O)N[C@@H]1CCS(=O)(=O)C1	71882511	NPXGZYGMAUZYQJ-LLVKDONJSA-N	306.428	0.614	0	40	DCAB	
O=C(CNC1(CO)CCOCC1)Nc1cccc2nsnc12	71892998	LFIKLVBAKJUFIX-UHFFFAOYSA-N	322.390	0.761	0	40	DCAB	
CCCc1n[nH]c([C@@H]2CN(C[C@H](O)Cn3cccn3)CCO2)n1	84759011	GXKCJGSHQYYRPQ-STQMWFEESA-N	320.397	0.388	0	40	DCAB	
CNS(=O)(=O)c1ccc(CCC(=O)NC[C@@H](C)CO)cc1	95418237	YTXIKYATGPBTGO-LLVKDONJSA-N	314.407	0.272	0	40	DCAB	
O=C(NC1CC1)[C@@H]1CCC[C@H](NC(=O)[C@]2(O)CCSC2)C1	95451764	WWMCJXZXVLLCIW-GMXABZIVSA-N	312.435	0.808	0	40	DCAB	
O=C(C[C@@H]1NC(=O)NC1=O)NCc1cc2c(s1)CCCC2	97915077	QRABVKHXHCQXRM-JTQLQIEISA-N	307.375	0.841	0	40	DCAB	
CC(C)Cn1cnc(S(=O)(=O)NC[C@H]2CCC[C@H]2O)c1	95975520	CZNYOEYZLMFFEF-VXGBXAGGSA-N	301.412	0.978	0	40	DCAB	
O=C(NCC(=O)N1CCOCC1)c1ccc(F)c(F)c1F	74779219	IEPLMXPNPPGDQA-UHFFFAOYSA-N	302.252	0.693	0	40	DCAB	
CCNS(=O)(=O)c1ccc(CCC(=O)NCCO)cc1	33670499	NREUBMJRAORVID-UHFFFAOYSA-N	300.380	0.026	0	40	DCAB	
C[C@@H](NC(=O)[C@@H]1CC(=O)N(c2ccccc2)C1)C(=O)NC1CC1	41098127	JKMHLJZEWPQVCP-VXGBXAGGSA-N	315.373	0.823	0	40	DCAB	
O=C([C@H]1CCCO1)N1CCc2nnc(Cn3cccc3)n2CC1	96259879	KISKQFSMSRQBCQ-CYBMUJFWSA-N	315.377	0.692	0	40	DCAB	
CCN1CCCN(S(=O)(=O)c2cccc3nonc23)CC1	96476645	ZFTOAMJBMWKBBQ-UHFFFAOYSA-N	310.379	0.939	0	40	DCAB	
O=C(Cn1nnc2ccccc2c1=O)Nc1nc(C2CC2)n[nH]1	95477531	BLPDWCOVSFQSJL-UHFFFAOYSA-N	311.305	0.426	0	40	DCAB	
CNC(=O)N1C[C@H]2O[C@H](C[C@@H]2C(=O)NCc2ccccc2)C1	96253456	PPEWMFKGPAGQOC-HZSPNIEDSA-N	303.362	0.732	0	40	DCAB	
Cc1cc(CN2C[C@@H]3COC[C@]3(CN3CCOCC3)C2)no1	96207261	YLPGBPSOBFJHGY-ZBFHGGJFSA-N	307.394	0.764	0	40	DCAB	
Cc1ccc(C(=O)N2C[C@H]3OCC(=O)N(CC4CC4)[C@@H]3C2)cn1	96246342	ZQYIDKARGPHRKZ-HUUCEWRRSA-N	315.373	0.852	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(=O)Cc2ccccc2OC)CCN1C	257249514	JISAWAIPMHVUPI-ZDUSSCGKSA-N	305.378	0.126	0	40	DCAB	
CC(=O)N1CCN(C(=O)c2ccc(F)cc2)C[C@H]1C(=O)N(C)C	257307064	SXBOQPSUAPPNQC-AWEZNQCLSA-N	321.352	0.587	0	40	DCAB	
CNc1cc([C@H]2CCCN2C(=O)Cn2cc(CO)nn2)ccn1	257210086	BTCHPLYCRGZUBV-CYBMUJFWSA-N	316.365	0.571	0	40	DCAB	
Cc1cc(N2CCOC[C@H](Cc3cc(O)ncn3)C2)ncn1	257230575	GCXIWBMPNXITMK-GFCCVEGCSA-N	301.350	0.976	0	40	DCAB	
C[C@@]1(C(=O)O)CCN(C(=O)CN2Cc3ccccc3C2=O)C1	262193237	SUYBNXNEQOUQEW-MRXNPFEDSA-N	302.330	0.966	0	40	DCAB	
COc1ncnc2c1CCN(C(=O)c1cc(C(C)=O)[nH]n1)CC2	585110475	BSJWMTPLMDTIEA-UHFFFAOYSA-N	315.333	0.652	0	40	DCAB	
C[C@H]1CN(C(=O)CCCN2C(=O)CN(C)C2=O)C[C@H]1N(C)C	76050624	NOWACSUHDHWFMZ-NWDGAFQWSA-N	310.398	0.069	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2C[C@@H]3C[C@H](C2)C(=O)NC3=O)cc1	18044929	OSPKWPGDONGBRE-PHIMTYICSA-N	308.359	0.278	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	4499676	NAVDHTAUKWULJC-SECBINFHSA-N	312.347	0.112	0	40	DCAB	
Cc1cc(N2CCO[C@H](C(=O)N3CCSCC3)C2)nc(C)n1	1888834985	BGGAZGKYSJRDBN-ZDUSSCGKSA-N	322.434	0.874	0	40	DCAB	
NC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(F)cc1F	40460259	CMVALXOTQGXOFA-SNVBAGLBSA-N	304.318	0.993	0	40	DCAB	
Cc1nc(C)c(C(=O)N2CC[C@H]3COCC(=O)N(C)[C@H]3C2)o1	2037985080	XDIFBEJLCUUHFP-RYUDHWBXSA-N	307.350	0.611	0	40	DCAB	
O=C(c1cncnc1)N1CC2(C[C@H](N3CCOCC3)CS2)C1	2056224281	UEVNEOYPIBCWHV-ZDUSSCGKSA-N	320.418	0.509	0	40	DCAB	
COC(=O)c1cc(-c2ccco2)c2c(=O)[nH]c(=O)n(C)c2n1	4751573	DNBRAGQJPXLODL-UHFFFAOYSA-N	301.258	0.668	0	40	DCAB	
CCOC(=O)N1CCC(NC(=O)c2c(C)c(C)n[nH]c2=O)CC1	40139445	MHJUQFRUPQSKQK-UHFFFAOYSA-N	322.365	0.737	0	40	DCAB	
C[C@@H](Cn1cccn1)NC(=O)c1ccc(N2CCOCC2)nc1	31398502	GRJWOQDXMFLBFE-ZDUSSCGKSA-N	315.377	0.933	0	40	DCAB	
C[C@H](c1nc(-c2ccccc2)no1)N1CCN(CC(N)=O)CC1	40487660	HXLYEJAPBAIATJ-GFCCVEGCSA-N	315.377	0.901	0	40	DCAB	
C[C@@H](C(=O)NCc1ccc(Cn2cncn2)cc1)S(C)(=O)=O	40540289	PMWKOJITHQOMOE-NSHDSACASA-N	322.390	0.376	0	40	DCAB	
C[C@H]1CN([C@@H](C)CNC(=O)CN2CCSC2=O)C[C@@H](C)O1	40512351	XESXOAPBEKMULF-SDDRHHMPSA-N	315.439	0.769	0	40	DCAB	
COc1ccc(CC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1F	32784469	FJEQMSZGODANAP-SNVBAGLBSA-N	301.339	0.680	0	40	DCAB	
CCCCN(C)C(=O)C1CCN(c2ccc3nnnn3n2)CC1	32909669	OASFDVAQEBJQPD-UHFFFAOYSA-N	317.397	0.994	0	40	DCAB	
COCCn1c(=O)[nH]c2cc(C(=O)NC3CC3)ccc2c1=O	3906600	UVWKOTURCXZZLI-UHFFFAOYSA-N	303.318	0.228	0	40	DCAB	
CN1C(=O)C(=C(N)COc2ccccc2Cl)C(=O)N(C)C1=O	4002691	OATRDWLLUDRDDT-UHFFFAOYSA-N	323.736	0.982	0	40	DCAB	
C[C@]12C[C@H](c3ccccc3O1)[C@H](C(=O)N1CCOCC1)C(=O)N2	4029590	DZOGEVYEXFQKMC-HACGYAERSA-N	316.357	0.874	0	40	DCAB	biogenic
NC(=O)c1oc2ccccc2c1NC(=O)CN1C(=O)CCC1=O	4135096	NPJXHQFZCWJRHU-UHFFFAOYSA-N	315.285	0.619	0	40	DCAB	
Cc1ccc(S(=O)(=O)NC(=S)N2CCN(C)CC2)cc1	5375799	PLNOXRGUWYHYQR-UHFFFAOYSA-N	313.448	0.806	0	40	DCAB	
COc1ccc(CC[C@@]2(C)NC(=O)N(CC(N)=O)C2=O)cc1	7411508	AAGGYYJVZLLEJK-OAHLLOKOSA-N	305.334	0.424	0	40	DCAB	
CC(C)N1C(=O)[C@H](NC(=O)C(=O)NCCCO)c2ccccc21	9184547	ZACZATKYKJMGKT-CYBMUJFWSA-N	319.361	0.098	0	40	DCAB	
CC(C)C(=O)N1CCN(c2nnnn2-c2ccccc2)CC1	14114182	RGBZFLQHPLCNQY-UHFFFAOYSA-N	300.366	0.967	0	40	DCAB	
Cc1nc(=O)c2nnn(C3CCN(C(=O)C4CC4)CC3)c2[nH]1	19286453	GJKAVPMJIRQZBG-UHFFFAOYSA-N	302.338	0.397	0	40	DCAB	
COCCNC(=O)CN1CCN(Cc2cccc(F)c2)CC1	23304169	FLZTVFSGDAFGLL-UHFFFAOYSA-N	309.385	0.706	0	40	DCAB	
C[C@H](NC(=O)CCn1nnc2ccccc2c1=O)[C@@H]1CCCO1	27883090	ITEOZVTZWFZFFI-FZMZJTMJSA-N	316.361	0.865	0	40	DCAB	
COc1cccc(CN(C)S(=O)(=O)N2CCOCC2)c1	44896129	WKSZJQWLKIDMDJ-UHFFFAOYSA-N	300.380	0.704	0	40	DCAB	
CC(=O)N1CCC(NC(=O)c2ccccc2-n2cnnn2)CC1	44907287	QEVZCSGJWVUXLZ-UHFFFAOYSA-N	314.349	0.403	0	40	DCAB	
NC(=O)CC1CCN(C(=O)CCCNc2ncccn2)CC1	53890527	WNJHVYCJEHPEDM-UHFFFAOYSA-N	305.382	0.783	0	40	DCAB	
C[C@@H]1CN(C(=O)[C@H](Cc2ccccc2)n2cnnn2)CCO1	54214901	NKYNVLSVKAIGEG-OCCSQVGLSA-N	301.350	0.704	0	40	DCAB	
O=C(NC[C@H]1COCCO1)[C@@H]1CC(c2cccc(F)c2)=NO1	55846879	BLYUKWUYCWZASA-JSGCOSHPSA-N	308.309	0.850	0	40	DCAB	
CN1CCC(NC(=O)c2cccc(NS(C)(=O)=O)c2)CC1	61031196	PYHVASGOEQNDEJ-UHFFFAOYSA-N	311.407	0.882	0	40	DCAB	
CCn1c([C@H]2CCCN(Cc3cn[nH]c3C(=O)O)C2)n[nH]c1=O	67695654	LRMMFVMUOXKRNI-VIFPVBQESA-N	320.353	0.392	0	40	DCAB	
Cc1ccccc1C[C@@H](C)NC(=O)CN1CCN(CCO)CC1	69772122	OYUSOVICLSFAJL-MRXNPFEDSA-N	319.449	0.652	0	40	DCAB	
C[C@H](Oc1cccc(F)c1)C(=O)N1CCCN(CC(N)=O)CC1	71829324	KOPKWRPTBKFMKX-LBPRGKRZSA-N	323.368	0.613	0	40	DCAB	
COCCOc1nc(C(=O)N(C)CC(N)=O)cc2ccccc12	71839325	XRWQPJCDYOWTQD-UHFFFAOYSA-N	317.345	0.817	0	40	DCAB	
CCOc1ccc(C[C@@H](CNC(=O)c2c[nH]nn2)C(N)=O)cc1	71841587	CNTWROUEERQUBD-NSHDSACASA-N	317.349	0.277	0	40	DCAB	
CC(C)(C)C(=O)N1CCC[C@H](C(=O)N2CCCS2(=O)=O)C1	78442053	PLBNNZLRHPETDA-NSHDSACASA-N	316.423	0.833	0	40	DCAB	
CC(C)c1nc(CN(C)[C@H]2CCN(CC(=O)N(C)C)C2)no1	78891664	NLJZZWYROKRYII-LBPRGKRZSA-N	309.414	0.787	0	40	DCAB	
CCS(=O)(=O)NCCCN1CCN(C(=O)[C@@H]2C[C@@H]2C)CC1	89274462	VZYAWGCKCJTFHR-QWHCGFSZSA-N	317.455	0.116	0	40	DCAB	
CNC(=O)C1CCN(C(=O)c2cccc(-n3cnnn3)c2)CC1	89386030	WWLXVUHRWBKJJI-UHFFFAOYSA-N	314.349	0.261	0	40	DCAB	
COCCOC(=O)c1c(C)[nH]c(C(=O)NC2(CO)CC2)c1C	89502458	SSLOWPFATKBNLT-UHFFFAOYSA-N	310.350	0.689	0	40	DCAB	
C[C@@H](NS(C)(=O)=O)C(=O)N(C)CCOc1ccccc1	95955360	FORMGZNYQUKYCK-LLVKDONJSA-N	300.380	0.462	0	40	DCAB	
CN(C)C(=O)N1CCOC[C@@]2(CCN(c3ncccn3)C2)C1	96062521	PXRJCIBHXBMNQQ-OAHLLOKOSA-N	305.382	0.687	0	40	DCAB	
Cc1ccc2c(n1)N(C)CCN(S(=O)(=O)c1cn(C)cn1)C2	96199002	RZDQJHUJZRBZQP-UHFFFAOYSA-N	321.406	0.764	0	40	DCAB	
CS(=O)(=O)N1CCC[C@]12CCCN(C(=O)c1ccno1)C2	96215181	YMLLFNLIYWCNNP-ZDUSSCGKSA-N	313.379	0.705	0	40	DCAB	
O=C(CCO)N1CCC[C@@]2(C[C@H](Nc3ncc(F)cn3)CO2)C1	96223733	IBKACNAVSBORMB-SWLSCSKDSA-N	324.356	0.560	0	40	DCAB	
Cc1n[nH]cc1CNCCCN1CCN(c2ncccn2)CC1	97159531	QKZFNUUFARHMLN-UHFFFAOYSA-N	315.425	0.810	0	40	DCAB	
O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@H]2C1=O)c1cccnc1	100066809	PGAGSPWHPNHQCY-CLHCLYRXSA-N	309.325	0.780	0	40	DCAB	
CN1[C@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@@H]1O[C@@H]12	100068371	STECJAGHUSJQJN-AQGHMYMLSA-N	303.358	0.918	0	40	DCAB	in-man
O=CN1CCN(c2c(NCCc3ccccc3)c(=O)c2=O)CC1	101710851	ARMJDBXQMKJKJQ-UHFFFAOYSA-N	313.357	0.216	0	40	DCAB	
C[C@H](NC(=O)NC[C@@H](C)N1C[C@@H](C)O[C@H](C)C1)c1nncn1C	106567707	KIUMMGJDGMFOEX-LPWJVIDDSA-N	324.429	0.673	0	40	DCAB	
CN(CC(=O)N1CCCC1)c1cc(N2CCC[C@H]2CO)ncn1	106905830	LLCJQQQIKAXGEL-ZDUSSCGKSA-N	319.409	0.496	0	40	DCAB	
O=C(c1cc(C2CC2)on1)N1CC[C@@](O)(CN2CCOCC2)C1	257212697	CEOZNZHMQLLWHO-MRXNPFEDSA-N	321.377	0.461	0	40	DCAB	
CC(=O)N1CCNC[C@H]1C(=O)N(C)CCOc1ccc(F)cc1	257217663	CZZMYVVUXUUTSZ-HNNXBMFYSA-N	323.368	0.483	0	40	DCAB	
Cn1cc(C(=O)N2CCO[C@@H](CCc3cc(O)ncn3)C2)cn1	257283200	OXECGNCIFIDJQI-ZDUSSCGKSA-N	317.349	0.390	0	40	DCAB	
CCOC[C@H]1CCN(C)C2(C1)CN(C(=O)c1cn(C)cn1)C2	306139592	TVNOENFPRCCKSC-ZDUSSCGKSA-N	306.410	0.993	0	40	DCAB	
O=C(NCc1cn(-c2ccncc2)nn1)NC1CCOCC1	390831921	VZMARHMACJNSHC-UHFFFAOYSA-N	302.338	0.641	0	40	DCAB	
CN1CC[C@]2(CN(C(=O)c3ccnnc3)CC(F)(F)C2)C1=O	585093180	HQLWRQDTKPCZAF-ZDUSSCGKSA-N	310.304	0.806	0	40	DCAB	
CN(C)C/C=C/C(=O)N1CCC[C@@](O)(CCC(=O)N(C)C)C1	585290408	WAQZLBOYEJDCBW-BIENSFFJSA-N	311.426	0.326	0	40	DCAB	
CC(C)(C)OC(=O)N1CCO[C@H](Cn2cc(C(=O)O)nn2)C1	1535542636	FQFHECYCLACPNE-VIFPVBQESA-N	312.326	0.612	0	40	DCAB	
Cc1cc(C)n(-c2cc(N3CC[C@](F)(C(N)=O)C3)ncn2)n1	1888853698	QZVVJJQEJHODQH-CQSZACIVSA-N	304.329	0.683	0	40	DCAB	
COC(=O)C1=NN[C@]2(CC(=O)N(c3cccc(C)c3)C2=O)C1	545977	XLGHPPXKNHWRQZ-HNNXBMFYSA-N	301.302	0.519	0	40	DCAB	
CC(C)[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O	2210194	NHKKIOMJLVGOAU-ZDUSSCGKSA-N	318.333	0.407	0	40	DCAB	
NC(=O)c1c(NC(=O)CN2C(=O)CCC2=O)sc2c1CCC2	3377215	KHBZGSPGIADNNV-UHFFFAOYSA-N	321.358	0.423	0	40	DCAB	
COc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)cc1	5527018	VWDAZLKDVVACHR-LMOYCYGVSA-N	301.298	0.501	0	40	DCAB	
CCOC(=O)c1ccc(NC(=O)COC(=O)CNC(C)=O)cc1	8474698	IQIURHCRDPWFPG-UHFFFAOYSA-N	322.317	0.481	0	40	DCAB	
COc1cccc(NC(=O)CN(C)[C@@H]2CC(=O)N(C)C2=O)c1	10168253	ZYRDOLSCBWYZKT-GFCCVEGCSA-N	305.334	0.323	0	40	DCAB	
NC(=O)Cn1nc(-c2ccc(F)cc2)n(-c2ccncc2)c1=O	12117393	UMQJPPLMPLWRMT-UHFFFAOYSA-N	313.292	0.720	0	40	DCAB	
CS(=O)(=O)Nc1nc(CC(=O)NC[C@H]2CCCO2)cs1	12324119	DSJWXPZSYQYMHL-SECBINFHSA-N	319.408	0.352	0	40	DCAB	
O=C1CN(C(=O)COCc2nc3ccccc3s2)CCN1	23420301	YHNGIHDUFHJFFJ-UHFFFAOYSA-N	305.359	0.771	0	40	DCAB	
COc1ccc(CC(=O)N[C@H]2CCS(=O)(=O)C2)cc1F	32784471	FJEQMSZGODANAP-JTQLQIEISA-N	301.339	0.680	0	40	DCAB	
O=P(O)(O)CCCCCCOCCOCCOCCO	39337605	KHJUSIUEGSNSQG-UHFFFAOYSA-N	314.315	0.767	0	40	DCAB	
Cc1cc(C)n(CCNC(=O)C(=O)Nc2ccccc2O)n1	40266441	XQCRFESXSAFLRP-UHFFFAOYSA-N	302.334	0.960	0	40	DCAB	
O=C(NCc1ccco1)NC[C@@H]([C@@H]1CCOC1)N1CCOCC1	40490216	OPODGMPMPLKBQK-HIFRSBDPSA-N	323.393	0.816	0	40	DCAB	
Cc1cc(NC(=O)[C@H](C)S(=O)(=O)C[C@@H]2CCCO2)no1	45359830	DHZKRHSKGCWLSA-UWVGGRQHSA-N	302.352	0.904	0	40	DCAB	
Cc1cc(CN2CCN(C(=O)[C@@H]3CCC(=O)NC3)CC2)on1	47793528	CEVKWSXHGNDWOL-GFCCVEGCSA-N	306.366	0.153	0	40	DCAB	
Cn1cnnc1[C@H]1CCCN(S(=O)(=O)N2CCCCC2)C1	47926289	RMCXEBDWVQDXFI-LBPRGKRZSA-N	313.427	0.725	0	40	DCAB	
O=C1CC[C@H](C(=O)Nc2ccc(N3CCOCC3)nc2)CN1	48325547	VFKGEGMVDPNBPB-NSHDSACASA-N	304.350	0.383	0	40	DCAB	
O=C(CCn1cncn1)N1CCN(Cc2ccccn2)CC1	54812845	WGXYQWDGIIDHEH-UHFFFAOYSA-N	300.366	0.408	0	40	DCAB	
NS(=O)(=O)N1CCC(NC(=O)CCc2ccccc2)CC1	65427689	VZRNNOOIAKBZIR-UHFFFAOYSA-N	311.407	0.403	0	40	DCAB	
CCCN1C[C@@H](NC(=O)c2nc3ccccc3c(=O)[nH]2)CC1=O	67446820	DMVMWWRZWYJWAU-JTQLQIEISA-N	314.345	0.664	0	40	DCAB	
CNC(=O)[C@H](NC(=O)c1ccc(O)nn1)c1ccc(F)c(F)c1	71832182	QWKSXBMWQIXDGC-GFCCVEGCSA-N	322.271	0.678	0	40	DCAB	
C[C@@H](NC(=O)CNC[C@H]1CN(C)CCO1)c1ccc(F)cc1	72267907	YTUCELNNIBBZSI-DOMZBBRYSA-N	309.385	0.923	0	40	DCAB	
CNC(=O)[C@@H](C)CN(C)C(=O)CN1C(=O)COc2ccccc21	72311395	LMINQPRXUVUMEO-NSHDSACASA-N	319.361	0.253	0	40	DCAB	
COc1ccc(NC(=O)CCN2CCN(CCO)CC2)cn1	72405481	SVJSPEHVQQOUKJ-UHFFFAOYSA-N	308.382	0.029	0	40	DCAB	
CCS(=O)(=O)C[C@@H](C)NC(=O)c1cc2c(cc1O)OCO2	84811054	UOTKEAKPRPEYMC-MRVPVSSYSA-N	315.347	0.674	0	40	DCAB	
COC(=O)CCN(C[C@H]1CCCO1)C(=O)c1ccc(C)[nH]c1=O	89610839	QIUQGPLAEPMSPZ-GFCCVEGCSA-N	322.361	0.868	0	40	DCAB	
O=S(=O)(C[C@H]1CCCO1)N[C@H]1CCCCC12OCCO2	95443796	QYPYZQBWOVVSMV-NEPJUHHUSA-N	305.396	0.771	0	40	DCAB	
CNC(=O)[C@H](NC(=O)Nc1ccc(=O)n(C)c1)c1ccccc1	95955731	HHVHPWOWHNPUQP-CQSZACIVSA-N	314.345	0.994	0	40	DCAB	
CCS(=O)(=O)N1CCc2nnc(CN(C)C(C)C)n2CC1	96100692	VPDHWSJVHKPGIP-UHFFFAOYSA-N	315.443	0.326	0	40	DCAB	
CS(=O)(=O)NC[C@]12COC[C@H]1CN(Cc1ccco1)C2	96108313	MDQAJTBZLSCZDJ-YPMHNXCESA-N	300.380	0.277	0	40	DCAB	
CN(C)C[C@H]1CC[C@@]2(COCCN(C(=O)c3ccnnc3)C2)O1	96160194	AGZXWCRDUURJNE-GDBMZVCRSA-N	320.393	0.428	0	40	DCAB	
O=C1CCCN1C[C@H]1CN(C(=O)NC2CC2)Cc2nccn2C1	96188480	ACFRPUDOIRMCOK-LBPRGKRZSA-N	317.393	0.809	0	40	DCAB	
COc1cccc(CC(=O)NC[C@H]2Cn3nncc3CO2)c1	96199140	NSOICFXEPPTQOE-AWEZNQCLSA-N	302.334	0.544	0	40	DCAB	
CC(C)CN1C(=O)CO[C@@H]2CN(C(=O)C3CCOCC3)C[C@H]21	96246403	JKNQFAGORGDRRL-ZIAGYGMSSA-N	310.394	0.507	0	40	DCAB	
CNC(=O)N1CC[C@H]2N(C)CC[C@@]2(C(=O)N2CCCC2)CC1	96263632	CARNYABHDGOOIW-CZUORRHYSA-N	308.426	0.735	0	40	DCAB	
C[C@H](O)CN1CCN([C@H](C)C(=O)NCc2ccco2)C[C@@H]1C	106869301	CVIQYEOAPLGENH-MELADBBJSA-N	309.410	0.671	0	40	DCAB	
Cc1sc2ncc(C(=O)N3CCN(C)CC3)c(=O)n2c1C	183383966	CDXZWCJEWDSZCT-UHFFFAOYSA-N	306.391	0.760	0	40	DCAB	
CCOC[C@@]1(N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc2c(c1)OCO2	218137657	ZLVDWJIAFJGQMO-IHRRRGAJSA-N	313.375	0.660	0	40	DCAB	
O=C(/C=C/c1ccncc1)N1CC[C@](O)(CN2CCOCC2)C1	257216177	CTLLBIRDFKAJRV-IMLGJKEDSA-N	317.389	0.390	0	40	DCAB	
CC(C)C(=O)N1CCN(CCc2ccccc2)C[C@H]1C(N)=O	257237309	HFXFUGOYBCFMPN-HNNXBMFYSA-N	303.406	0.883	0	40	DCAB	
O=C(c1ccon1)N1CCO[C@H](CCc2cc(O)ncn2)C1	257249425	JIHDPTOLECTISS-LLVKDONJSA-N	304.306	0.644	0	40	DCAB	
CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)c1cc(CC(C)C)nn1C	257296058	RBAZRYKNULHRDB-OLZOCXBDSA-N	321.425	0.025	0	40	DCAB	
CN(C)N([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1	575421574	JDBRDZMIHCJUEW-LLVKDONJSA-N	318.420	0.341	0	40	DCAB	
C[C@H](Oc1ccccc1F)C(=O)NCCN1C(=O)COC1=O	575617117	RYGGFPDXVKWDLM-VIFPVBQESA-N	310.281	0.688	0	40	DCAB	
CN1CC[C@@]2(CN(C(=O)c3ccn(C)n3)CC(F)(F)C2)C1=O	585093397	USZAZIMQGWYNDG-CYBMUJFWSA-N	312.320	0.750	0	40	DCAB	
O=C(c1csnn1)N1CC[C@@H]2OCCN(CC3CC3)[C@H]2C1	1074310669	YWSREECQOHAFLL-STQMWFEESA-N	308.407	0.863	0	40	DCAB	
CC(C)N1C[C@]2(COCC1=O)CN(C1CCOCC1)CCO2	2037985264	DDXHNRAILSYJHP-INIZCTEOSA-N	312.410	0.504	0	40	DCAB	
COCCNC(=O)c1ncn2c1CC[C@H](C(=O)N1CCCC1)C2	2055713685	YEKPSGWDFNKEID-LBPRGKRZSA-N	320.393	0.444	0	40	DCAB	
Cc1cc(C)c(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)O)c(C)c1	2635353	GPKXJDJMUFBDBV-VXGBXAGGSA-N	313.375	0.820	0	40	DCAB	in-vitro
CC1=C(C(N)=O)[C@H](c2cn(C)nc2C)N2C(=O)CSC2=N1	2730636	BZHZPLWNAWEJQY-NSHDSACASA-N	305.363	0.474	0	40	DCAB	
Cc1nn(C)c(C)c1CC(=O)NCC(=O)NCc1ccco1	22318917	WZVOHZMJMAOPPJ-UHFFFAOYSA-N	304.350	0.605	0	40	DCAB	
NC(=O)[C@@H]1CCN(C(=O)C[C@@H]2Sc3ccccc3NC2=O)C1	53893297	HOIBDMGSIYGWFT-SKDRFNHKSA-N	319.386	0.823	0	40	DCAB	
Cn1cnc(S(=O)(=O)NCCCn2ccnc2)c1Cl	35186409	XQCGSXLTSCSBOR-UHFFFAOYSA-N	303.775	0.639	0	40	DCAB	
COC[C@@H](NC(=O)NC[C@H]1CN(C)CCN1C)c1ccco1	110655128	RAIYGHWSSBTNFB-QWHCGFSZSA-N	310.398	0.512	0	40	DCAB	
C[C@H](NC(=O)c1cccs1)C(=O)N[C@@H](C)C(=O)N1CCCC1	58311234	XMUOSFFOIQUWFL-QWRGUYRKSA-N	323.418	0.994	0	40	DCAB	
Cn1ccc(C(=O)N2[C@@H]3CC[C@@H]2CC(O)(c2ccnn2C)C3)n1	100210040	WLNXPFDQZPQUIR-VXGBXAGGSA-N	315.377	0.808	0	40	DCAB	
CS(=O)(=O)NCCCNC(=O)N[C@H]1CCc2ccccc21	45138863	FIIGDRQPWYONJU-ZDUSSCGKSA-N	311.407	0.912	0	40	DCAB	
C[C@@H]1CN(CCNC(=O)NCCNc2cnccn2)C[C@@H](C)O1	45524014	WSPSCVGJIDLRQS-CHWSQXEVSA-N	322.413	0.297	0	40	DCAB	
CCNC(=O)NC(=O)[C@@H](C)Sc1ncnc2c1cnn2C	11680500	SXWQEPNVLLOTNC-SSDOTTSWSA-N	308.367	0.690	0	40	DCAB	
CN(C1CCN(C(=O)C[C@H]2CCCO2)CC1)S(C)(=O)=O	70450210	ZDJVAZWHQWDXHM-GFCCVEGCSA-N	304.412	0.438	0	40	DCAB	
CCCn1nc(C(=O)N2CCCC[C@@H]2C(=O)NC)ccc1=O	48312899	ARJOKADOFXCPDG-GFCCVEGCSA-N	306.366	0.394	0	40	DCAB	
O=C(O)CNC(=O)CCCCCCCCC(=O)NCC(=O)O	4811946	FGZHLZSBRJQCHU-UHFFFAOYSA-N	316.354	0.509	0	40	DCAB	
Nc1nnc(SCC(=O)N2CCN(c3ccccn3)CC2)[nH]1	7897244	QIBDSJKUYWFCIL-UHFFFAOYSA-N	319.394	0.223	0	40	DCAB	
CCOC(=O)c1ccc(S(=O)(=O)NCCC(=O)OC)cc1	8131846	DRMSDHHSNYXMTL-UHFFFAOYSA-N	315.347	0.705	0	40	DCAB	
Cn1c(CNC[C@@H]2Cc3ccccc3O2)cc(=O)n(C)c1=O	69153728	QWWOHPBGFQZMBZ-ZDUSSCGKSA-N	301.346	0.177	0	40	DCAB	
Cc1nn2c(SCC(=O)Nc3nccs3)nnc2nc1O	9316057	WQTMBIBCCPQJHI-UHFFFAOYSA-N	323.363	0.721	0	40	DCAB	
NC(=O)[C@@H]1COCCN1C(=O)c1cc(-c2ccc(F)cc2)on1	91782817	JXLDSJDEYWACOZ-LBPRGKRZSA-N	319.292	0.807	0	40	DCAB	
Cc1n[nH]cc1CNCCS(=O)(=O)N1C[C@H](C)O[C@H](C)C1	97159638	MBBPVIRWNRITHD-PHIMTYICSA-N	316.427	0.247	0	40	DCAB	
CN(C)[C@H](CNC(=O)NCC[C@@H]1CCCO1)c1cnn(C)c1	72287684	GDFQDTNYPJDSRN-UONOGXRCSA-N	309.414	0.891	0	40	DCAB	
COc1ccc(NC(=O)NCCS(N)(=O)=O)c(Cl)c1	95454953	AGZDVBZLVNVTOH-UHFFFAOYSA-N	307.759	0.759	0	40	DCAB	
C[C@@H]1c2ccccc2O[C@@H]1C(=O)N1CCN2C(=O)NC(=O)[C@@H]2C1	95409802	WYHIIXVIQALZBS-CDMKHQONSA-N	315.329	0.314	0	40	DCAB	
CCOC(=O)C(CCC1OCCO1)(NC(C)=O)C(=O)OCC	3846679	ZZWLBACXPXIYJX-UHFFFAOYSA-N	317.338	0.141	0	40	DCAB	biogenic
CCCCNc1ccc(C(=O)O)cc1S(=O)(=O)NCCO	217456729	IGEPJQUNWPVIJV-UHFFFAOYSA-N	316.379	0.867	0	40	DCAB	
Cc1cc(=O)c(OCC(=O)NCc2c(C)nn(C)c2C)co1	72406158	MCIZFTYRNZWGLY-UHFFFAOYSA-N	305.334	0.994	0	40	DCAB	
CNC(=O)[C@H]1[C@@H](c2ccccc2)[C@@H](C(=O)NC)C(=O)C[C@@]1(C)O	34464265	VFXUVORYQMYBIP-SZOQZIPDSA-N	318.373	0.218	0	40	DCAB	
Cc1cnn(C)c1S(=O)(=O)N1CCC2(CC1)C[C@H]2C(=O)O	567693216	LIMPDVITEUTXEN-JTQLQIEISA-N	313.379	0.604	0	40	DCAB	
Cc1nc(N2CCOCC2)nc2c1CN(CC(=O)N(C)C)CC2	96253888	QFLKNKJLGVSEIN-UHFFFAOYSA-N	319.409	0.068	0	40	DCAB	
CN(C)CC(=O)N1C[C@H](OCc2ccccn2)[C@H]2OCCC[C@H]21	96187176	PXHXVJFAEFVMBD-VYDXJSESSA-N	319.405	0.918	0	40	DCAB	
CN(C)Cc1cc(=O)n2c(n1)CN(Cc1cnn(C)c1)CCC2	96059563	FHQUTJZNQJYRGD-UHFFFAOYSA-N	316.409	0.444	0	40	DCAB	
COc1ncccc1CN1Cc2cncn2[C@H](C(=O)N(C)C)C1	248047404	WVOJXMDSCOCHTR-AWEZNQCLSA-N	315.377	0.932	0	40	DCAB	
COC[C@@H]1CCn2nccc2CN1C(=O)c1cc(OC)no1	585097088	HKPSWDWXWFXCDQ-NSHDSACASA-N	306.322	0.941	0	40	DCAB	
CNC(=O)C[C@H]1CN(Cc2cc(C)nn2C)Cc2ccnn21	585112361	OWSGOMKQPPCZKY-AWEZNQCLSA-N	302.382	0.618	0	40	DCAB	
O=C(C[C@@H]1C[C@H]2CN(C(=O)C3CC(O)C3)C[C@H]2O1)NC1CC1	585109225	DDJPXXOXMPJZJU-OPUCVWMNSA-N	308.378	0.042	0	40	DCAB	
Cc1cccc([C@@H]2C[C@H]2[C@@H](C)NC(=O)NC(C(N)=O)C(N)=O)c1	71828093	GBEBFFXJHBVCIL-USWWRNFRSA-N	318.377	0.125	0	40	DCAB	
C[C@H]1CN(C(=O)CCc2cnn(C)c2)C[C@H]1N1CCOCC1	72300438	ZHDWCRNGKCMCQP-DZGCQCFKSA-N	306.410	0.532	0	40	DCAB	
COC(=O)/C=C(\N)C(=O)NCCc1ccc(OC)c(OC)c1	12324003	ZRXQJVDIDGJGMW-LUAWRHEFSA-N	308.334	0.378	0	40	DCAB	
CCN1CCC[C@@H]1CNS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1	12362097	JIZOYWILBJVMIL-SNVBAGLBSA-N	324.406	0.619	0	40	DCAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)Cc2cn3ccccc3n2)[C@@H]1O	643586303	WYCAZHRLCOJRDQ-IOASZLSFSA-N	319.361	0.110	0	40	DCAB	
O=C(NCCn1c(O)nc2ccsc2c1=O)[C@H]1CCOC1	238819923	CJYPFHUKTTXOAN-QMMMGPOBSA-N	309.347	0.316	0	40	DCAB	
Cc1ccccc1NS(=O)(=O)c1c(C)n(C)c(=O)n(C)c1=O	4270181	RCGBVNYKIRKTOS-UHFFFAOYSA-N	323.374	0.502	0	40	DCAB	
CN(C)Cc1noc2c1C[C@H](NC(=O)c1cnccn1)CC2	2055734722	OBZOTEYXGIZKHE-SNVBAGLBSA-N	301.350	0.814	0	40	DCAB	
COc1ccccc1NC(=O)C(=O)NCCN1CCOCC1	19831307	CDKVLNKLMIMQIW-UHFFFAOYSA-N	307.350	0.082	0	40	DCAB	
COc1cccc(CCNC(=O)Cn2nc(C)ccc2=O)c1	44394545	NOESFHNVFLDOJY-UHFFFAOYSA-N	301.346	0.919	0	40	DCAB	
COc1ccc(C(=O)N2CC(CN3C(=O)COC3=O)C2)cc1F	575617582	XMWHOOZSDWCUCE-UHFFFAOYSA-N	322.292	0.885	0	40	DCAB	
C[C@H](CC(=O)O)NC(=O)Nc1cccc(S(N)(=O)=O)c1	40544357	WCPGCQZZMFIQQY-SSDOTTSWSA-N	301.324	0.319	0	40	DCAB	
CC(C)N1C(=O)C(=O)N(Cc2cnn(-c3ccccc3)n2)C1=O	40542997	ZESFNRDWCUGRRS-UHFFFAOYSA-N	313.317	0.967	0	40	DCAB	
CCS(=O)(=O)NCCC(=O)Nc1ccc(NC(C)=O)cc1	40554889	BGLXUMJGNSTEBQ-UHFFFAOYSA-N	313.379	0.913	0	40	DCAB	
O=C(O)c1nccnc1C(=O)Nc1ccc(-n2cnnn2)cc1	32089322	DOZACONFJYRDRU-UHFFFAOYSA-N	311.261	0.403	0	40	DCAB	
Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)NC(C)C	32879043	TVPFOLMUMOHKDC-UHFFFAOYSA-N	308.382	0.372	0	40	DCAB	
Cc1nc2n(n1)C[C@H](NC[C@@H](O)COCc1ccco1)CC2	69951250	ZREBTPPLAOAMMA-CHWSQXEVSA-N	306.366	0.662	0	40	DCAB	
CC(=O)N1CCC(CN2CCO[C@H](c3nc(C)n[nH]3)C2)CC1	76048406	PNEDSASPKBCAJK-AWEZNQCLSA-N	307.398	0.745	0	40	DCAB	
CN1C(=O)C[C@H](N2CCC(C(N)=O)(C3CCCCC3)CC2)C1=O	102959308	BEPUQNXXFLQCDW-ZDUSSCGKSA-N	321.421	0.892	0	40	DCAB	
COc1ccc(OC)c(CCNC(=O)[C@H]2CC(=O)N(C)C2)c1	53348232	CHOMYYRFDBKDJJ-LBPRGKRZSA-N	306.362	0.841	0	40	DCAB	
CC(C)c1nc2c(n1C)CCN(CCCS(N)(=O)=O)C2	71880227	YKCVNHIRWOMKFU-UHFFFAOYSA-N	300.428	0.580	0	40	DCAB	
N=C(N)NNS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F	8376247	HFPPYVHCNDWLLD-UHFFFAOYSA-N	304.200	0.058	0	40	DCAB	
C[C@H](C(=O)NC(N)=O)N(C)Cc1ccccc1N1CCOCC1	12534725	FRWXZFLRNJZUGD-GFCCVEGCSA-N	320.393	0.538	0	40	DCAB	
CC(C)CN1CCO[C@@H](CNC(=O)N[C@H](C)c2nncn2C)C1	107574753	HTUXAQYNYFABCB-OLZOCXBDSA-N	324.429	0.532	0	40	DCAB	
CCn1c(SCC(=O)NCCOC)nc2cc(C)[nH]c2c1=O	57521754	GQAQSXPNNQAMNV-UHFFFAOYSA-N	324.406	0.908	0	40	DCAB	
O=C(O)[C@@H](Cc1cnc[nH]1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	100320619	MMZUYMRACDCOMP-SDTFLJBVSA-N	301.302	0.213	0	40	DCAB	
CCCNC(=O)[C@H](C)NC(=O)CNC(=O)OCc1ccccc1	58280552	HGFSPCAESJDVNK-LBPRGKRZSA-N	321.377	0.944	0	40	DCAB	
Cc1cc(C(=O)NC[C@H]([C@@H]2CCOC2)N2CCOCC2)no1	44916318	HGQQYMZWOJBROP-TZMCWYRMSA-N	309.366	0.450	0	40	DCAB	
C[C@@H](Cc1ccco1)NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1	44912972	KACMPWGZGLOGFX-NWDGAFQWSA-N	314.407	0.998	0	40	DCAB	
Cc1cc(=O)n2c(n1)NC(N1CCOCC1)=N[C@@H]2c1ccco1	104279841	QAVYULVCDBHXHM-ZDUSSCGKSA-N	315.333	0.805	0	40	DCAB	
C[C@H](NC(=O)CCn1cnc2c(cnn2C)c1=O)[C@@H]1CCCO1	27891897	DSLKDYUAQQDANK-JQWIXIFHSA-N	319.365	0.204	0	40	DCAB	
Cc1nn(C)c(N(C)C)c1CNCCC(=O)N1CCOCC1	58407332	FTSMSRBBUZYHHQ-UHFFFAOYSA-N	309.414	0.133	0	40	DCAB	
COc1cc(C(C)=O)ccc1OCc1cc(=O)n(C)c(=O)n1C	11393993	FHASOXZAIUIZCR-UHFFFAOYSA-N	318.329	0.874	0	40	DCAB	
COCCN1C(=O)CO[C@H]2CN(C(=O)c3ccccc3)C[C@H]21	67897613	LNOGTJMNXKFWHZ-KGLIPLIRSA-N	304.346	0.385	0	40	DCAB	biogenic,in-vitro
CN1CCN(CC(=O)Nc2ccc(S(C)(=O)=O)cc2)CC1	28901026	MRIDFMFTRJZBLX-UHFFFAOYSA-N	311.407	0.276	0	40	DCAB	
CCOc1ncccc1CNC(=O)N1CCN(C(C)=O)CC1	65437066	IDXPCARICOLLMM-UHFFFAOYSA-N	306.366	0.854	0	40	DCAB	
Nc1cc(N)nc(SCC(=O)NCCOc2ccccc2)n1	4458565	XTLYROSYCBAYQO-UHFFFAOYSA-N	319.390	0.928	0	40	DCAB	
COC[C@@H](C)NC(=O)CNS(=O)(=O)c1ccc(Cl)cc1	5493911	FBRNDHBHTANQBV-SECBINFHSA-N	320.798	0.769	0	40	DCAB	
COC[C@]1(C)NC(=O)N(CC(=O)NCc2ccccc2F)C1=O	66083219	WLYOTLFVJXLHTA-HNNXBMFYSA-N	323.324	0.399	0	40	DCAB	
Cc1ccccc1-c1nnn(CC(=O)NC(=O)NC(C)C)n1	6943945	FILUMUBBSAOALO-UHFFFAOYSA-N	302.338	0.883	0	40	DCAB	
NS(=O)(=O)NCC(=O)N1CCC(Cc2ccccc2)CC1	80786874	RVXLBUZDZXZNIV-UHFFFAOYSA-N	311.407	0.261	0	40	DCAB	
Cc1nc(CCCNC(=O)[C@H]2CCCN(C(=O)C3CC3)C2)n[nH]1	80979875	QEVNDSIRPFQKDI-ZDUSSCGKSA-N	319.409	0.811	0	40	DCAB	
COCCNC(=O)NC(=O)CSc1nnc2ccccn12	8342983	LTCBGSOEASBTAC-UHFFFAOYSA-N	309.351	0.294	0	40	DCAB	
COCCc1noc(CN2CCO[C@@H](Cn3cc(C)cn3)C2)n1	69436243	MGMNLQJNNIHCST-CYBMUJFWSA-N	321.381	0.664	0	40	DCAB	
Cc1nnc(NC(=O)CN2CCC[C@H](Cn3cncn3)C2)s1	69662898	WOIGCSGNAKLKPD-NSHDSACASA-N	321.410	0.789	0	40	DCAB	
COCCN1CCN(CC(=O)NCc2ccc(OC)cc2)CC1	69628031	WQARCJBEFKWKHS-UHFFFAOYSA-N	321.421	0.575	0	40	DCAB	
CCOC[C@@H](O)CN1CCN(C(=O)c2cc(Cl)c[nH]2)CC1	69744596	ASUNTQQOYKXAKK-LBPRGKRZSA-N	315.801	0.823	0	40	DCAB	
c1nc(N2CCN(c3ccc4nncn4n3)CC2)c2cc[nH]c2n1	69846125	ZGDGLLFZNLJEAW-UHFFFAOYSA-N	321.348	0.722	0	40	DCAB	
COc1ccc(Br)cc1NC(=O)NOCC(N)=O	95460907	KCASMCDXJDCBJU-UHFFFAOYSA-N	318.127	0.996	0	40	DCAB	
C[C@H](NC(=O)CCc1nc2c([nH]1)c(=O)[nH]c(=O)n2C)C(C)(C)C	95958611	LVZQEVUBHMEAEO-QMMMGPOBSA-N	321.381	0.433	0	40	DCAB	
CNC(=O)c1ccc(NC(=O)c2cc(=O)c(OC)c[nH]2)cc1	524733503	PBXHGZVXARVKFL-UHFFFAOYSA-N	301.302	0.995	0	40	DCAB	
CC(C)CCn1ccc(NC(=O)[C@H](C)NS(C)(=O)=O)n1	122524897	FRZRVMXAQVUTPE-JTQLQIEISA-N	302.400	0.805	0	40	DCAB	
CNC(=O)c1ccc([C@H]2CCCN(CC(N)=O)C2)nc1N(C)C	72367793	JHUURDMFFODUQL-NSHDSACASA-N	319.409	0.172	0	40	DCAB	
Cc1cc(-c2cncnc2)nc(C2CN(S(C)(=O)=O)C2)n1	72365414	VSSIANRBXBTZJS-UHFFFAOYSA-N	305.363	0.601	0	40	DCAB	
O=c1cc(CCc2ccccc2)oc2c1[C@H](O)[C@H](O)[C@H](O)[C@H]2O	14724664	CWMIROLCTHMEEO-YHUYYLMFSA-N	318.325	0.227	0	40	DCAB	biogenic
CN1CCN(CC2CC2)C(=O)C12CCN(c1ncccn1)CC2	96230122	NVAWNSZDHNHFNO-UHFFFAOYSA-N	315.421	1.000	0	40	DCAB	
COCCn1cc2c(n1)[C@@H](CNC(=O)c1cc(C)on1)OCC2	96044314	GZOKXXMHQRRYBK-CYBMUJFWSA-N	320.349	0.870	0	40	DCAB	
CS(=O)(=O)NC[C@H]1Cn2c(-c3ccccc3)cnc2CO1	96296426	QIFQTIOIZGHGEX-LBPRGKRZSA-N	307.375	0.998	0	40	DCAB	biogenic,in-vitro
O=C(c1cnccn1)N1CCn2cc(CN3CCCC3)nc2C1	96197227	NGELJHAPZLXBTC-UHFFFAOYSA-N	312.377	0.925	0	40	DCAB	
CS(=O)(=O)[C@H](CO)[C@H](N)c1ccc(Br)cc1	96525019	OEWNLUBTFSTNMH-NXEZZACHSA-N	308.197	0.854	0	40	DCAB	
CN1CCN(CC(=O)N2CCOCC2)C[C@@H]1c1ccccc1	257214887	CNWIKDSOISXNTB-MRXNPFEDSA-N	303.406	0.834	0	40	DCAB	
Cc1cccc(C(=O)N2CC[C@](O)(CN3CCOCC3)C2)c1	257207660	BIQVDJJCGQCPGR-KRWDZBQOSA-N	304.390	0.904	0	40	DCAB	
CC(=O)N1CCC(C(=O)N2CCO[C@@H](c3nc(C)c[nH]3)C2)CC1	257232376	GKPKIIIBAHGYSR-CQSZACIVSA-N	320.393	0.877	0	40	DCAB	
CCc1noc(C)c1C(=O)N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O	257232886	GMVWEXLVISLKNZ-UMVBOHGHSA-N	323.393	0.499	0	40	DCAB	
CNCC(=O)N1CCO[C@](CO)(Cc2ccc(Cl)cc2)C1	585269311	OUSXZHUEOJRGQK-OAHLLOKOSA-N	312.797	0.692	0	40	DCAB	
O=C(CNC(=O)c1c[nH]c2ccccc2c1=O)Nc1cn[nH]c1	58185487	ZCGCHVGADUPMNV-UHFFFAOYSA-N	311.301	0.620	0	40	DCAB	
COC(=O)c1ccc(N2CCN(S(C)(=O)=O)[C@H](C)C2)cc1	58266055	YDUIHHSPKNTWEI-LLVKDONJSA-N	312.391	0.943	0	40	DCAB	
COc1cccc2c1CC[C@@]2(N)C(=O)NCc1cnnn1C	1579291550	LKKUXLZFEWLZBE-HNNXBMFYSA-N	301.350	0.240	0	40	DCAB	
COc1cc(C=O)ccc1OCCCN1CCN(CCO)CC1	19798069	NIYMYMGGCIGSDW-UHFFFAOYSA-N	322.405	0.887	0	40	DCAB	
CN(C)C(=O)[C@@H]1CCC2(CCN(C(=O)[C@@H]3CCOC3)CC2)O1	1565556102	XALPEKSYUUGTHH-OLZOCXBDSA-N	310.394	0.651	0	40	DCAB	
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)O	2572102	RFJNDTQGEJRBHO-DCAQKATOSA-N	301.387	0.090	0	40	DCAB	
CCn1ncc(CN(C)C(=O)c2nn(C)cc2C(=O)O)c1C	20319259	GDOIDSCIVINEEP-UHFFFAOYSA-N	305.338	0.915	0	40	DCAB	
CS(=O)(=O)Cc1ccc(C(=O)N[C@@H]2CCCCNC2=O)cc1	40521329	WUTDTMSRXNGJTB-CYBMUJFWSA-N	324.402	0.630	0	40	DCAB	
NC(=O)[C@@H]1CCN(c2cc(C(F)(F)F)nc3ncnn23)C1	52394081	VROLNQCJDAIPFU-ZCFIWIBFSA-N	300.244	0.455	0	40	DCAB	
COc1cc2c(cc1OC)C1=NNC(=O)[C@H](CC(=O)O)N1C=N2	32824464	CTCQTWOUVPZSDE-VIFPVBQESA-N	318.289	0.314	0	40	DCAB	
NC(=O)[C@H]1CCC[C@H]1NS(=O)(=O)Cc1ccccc1F	76061960	JANBJSIEAJJEOD-CMPLNLGQSA-N	300.355	0.899	0	40	DCAB	
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(N)=O	1575992	VWFAPOLWIVOQOP-AAEUAGOBSA-N	321.377	0.927	0	40	DCAB	
CC(C)c1n[nH]c([C@@H]2CN(C(=O)[C@@H]3CCC(=O)N3)CCO2)n1	78888972	IYAMPXPNEZWRGJ-UWVGGRQHSA-N	307.354	0.107	0	40	DCAB	
COC(=O)/C=c1\sc2nc3sc(C)c(C)c3c(=O)n2c1=O	522490	KBKNZWQYPPTNRG-DAXSKMNVSA-N	322.367	0.620	0	40	DCAB	
Cn1c(=O)c2c(-c3ccccc3)n(CC(=O)O)cc2n(C)c1=O	538885	VLDGNGQRRROZEN-UHFFFAOYSA-N	313.313	0.790	0	40	DCAB	
Cc1nn(C)c(Cl)c1S(=O)(=O)N1CCC[C@@H]1C(N)=O	33612319	UEFGNPGBLIZISI-SSDOTTSWSA-N	306.775	0.020	0	40	DCAB	
CC[C@@H](C)NC(=O)c1cc(OCC(=O)N2CCOCC2)n(C)n1	57312517	YDDAQOLZYVOCCL-LLVKDONJSA-N	324.381	0.186	0	40	DCAB	
CC(C)CNC(=O)[C@H](C)Oc1ccc(S(N)(=O)=O)cc1	105867132	VZEJZYTWJZITRU-JTQLQIEISA-N	300.380	0.874	0	40	DCAB	
Cc1noc(C)c1CN1CCN(C(=O)[C@@H](C)n2cncn2)CC1	47091732	FDCCMBAJGAGBOB-GFCCVEGCSA-N	318.381	0.788	0	40	DCAB	
CCO[C@@H]1C[C@@H](NC(=O)c2ccc(=O)n(C)n2)[C@]12CCCO2	108394436	BBKWTETXIGHLJN-LALPHHSUSA-N	307.350	0.237	0	40	DCAB	
NC(=O)[C@H]1CCCCN1CC(=O)N1CCC(c2ccccc2)=N1	44871306	LOMBLRFGKPDYKQ-OAHLLOKOSA-N	314.389	0.963	0	40	DCAB	
C[C@@H](CNC(=O)NCCc1cnn(C)c1)N1C[C@@H](C)O[C@H](C)C1	44971171	ZWOSCXNMWZCCPZ-BFHYXJOUSA-N	323.441	0.760	0	40	DCAB	
CC1(C)[C@@]2(C)CC[C@@]1(C(=O)NCCCN1CCOCC1)OC2=O	100260444	KOAGUSIWENDLRO-IRXDYDNUSA-N	324.421	0.947	0	40	DCAB	
C[C@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(CCO)CC1	45311414	HUPBECCXLYMEST-GFCCVEGCSA-N	302.378	0.594	0	40	DCAB	
O=C(O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl	2303471	XRFGACMIQVNXKX-UHFFFAOYSA-N	305.117	0.924	0	40	DCAB	
C[C@@H]1CN(C(=O)C2CCN(S(C)(=O)=O)CC2)[C@H](C)CO1	45449469	CPTFJGHSWXNMFS-GHMZBOCLSA-N	304.412	0.294	0	40	DCAB	
Cc1ccccc1C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	48345548	UBWGMGWEXHRTNY-UHFFFAOYSA-N	312.329	0.625	0	40	DCAB	
CC(=O)[C@@H](Sc1nnnn1-c1ccccc1)C(=O)N(C)C	5283741	FPAUBNMCIMUOQR-LLVKDONJSA-N	305.363	0.800	0	40	DCAB	
CN1CCCN(C)CCN(CCC(=O)O)CCCN(C)CC1	68604168	WPNWBBHDCNBNDI-UHFFFAOYSA-N	314.474	0.352	0	40	DCAB	
C[C@@H]1CCN(C(=O)CN2C(=O)C(=O)N(C)C2=O)[C@@H]2CCCC[C@H]12	69926990	AXWTVVDLZAPLKR-IJLUTSLNSA-N	321.377	0.834	0	40	DCAB	
O=C1C[C@@H](c2ccccc2)N(C(=O)[C@@H]2COCCO2)CCN1	71821277	YHZOAKPEPATMTQ-KBPBESRZSA-N	304.346	0.492	0	40	DCAB	
C[C@H](O)CN1CCN(C(=O)CCCNc2ncccn2)CC1	71871240	MJHAPLMWHQZDIN-ZDUSSCGKSA-N	307.398	0.194	0	40	DCAB	
Cc1ccc(-c2n[nH]cc2CNCC(=O)N2CCN(C)CC2)o1	71837123	VFZQGZYTTLOLND-UHFFFAOYSA-N	317.393	0.842	0	40	DCAB	
c1cnnc(NC[C@H]2CN(Cc3nnnn3C3CC3)CCO2)c1	84429242	CQSIVDUFWKMWBS-LBPRGKRZSA-N	316.369	0.111	0	40	DCAB	
C[C@H](NC(=O)c1n[nH]c2ccccc12)C(=O)N[C@@H]1CCOC1	83967089	DPJPLGBZCWXPTO-VHSXEESVSA-N	302.334	0.586	0	40	DCAB	
CCOCCO[C@@H](C)C(=O)NCCN1CCC(OC)CC1	75106158	NYSNLJVTRFVPLA-ZDUSSCGKSA-N	302.415	0.655	0	40	DCAB	
CCNC(=O)NC(=O)CSc1nnc2cc(C)nc(C)n12	32922582	XVYBHLJIYKSIEH-UHFFFAOYSA-N	308.367	0.679	0	40	DCAB	
COc1cc(-c2nn3cnnc3s2)ccc1OCC(N)=O	226298300	OXIBTTKHEKTLEE-UHFFFAOYSA-N	305.319	0.726	0	40	DCAB	
Cn1nnnc1COc1ccc(C(=O)N2CCOCC2)cc1	96101293	MEEFXLCPRQVOFF-UHFFFAOYSA-N	303.322	0.262	0	40	DCAB	
CN(C)c1nccnc1[C@@H]1CN(Cc2cn(C)cn2)CCO1	257297457	RHHXRADSTNWNHW-ZDUSSCGKSA-N	302.382	0.850	0	40	DCAB	
CN1C(=O)CO[C@@H]2CCN(C(=O)Cc3cccc(F)c3)C[C@@H]21	257206187	BCGCQIPLNRGCIN-UONOGXRCSA-N	306.337	0.826	0	40	DCAB	
CCc1nccn1CCC(=O)N1CC[C@@]2(CCCO2)[C@@H](O)C1	257246621	IUXOGVLZSOIBPA-BBRMVZONSA-N	307.394	0.978	0	40	DCAB	
Cc1nc(C(=O)NC[C@@]2(O)CCN(c3cnccn3)C2)co1	257201459	AHUPDJZACGFQHF-AWEZNQCLSA-N	303.322	0.144	0	40	DCAB	
CC(C)Nc1nc(NCCO)nc(N2CC[C@]3(CCOC3)C2)n1	252490804	LBIXNVNAIWJIBU-HNNXBMFYSA-N	322.413	0.713	0	40	DCAB	
Cc1csc2ncc(C(=O)N[C@@H](C(=O)O)C(C)C)c(=O)n12	263291088	WMTQDFLKQMYONX-SECBINFHSA-N	309.347	0.903	0	40	DCAB	
CCCc1nnc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@@H]32)s1	575422685	MQIACYNDUMTRSX-RQJHMYQMSA-N	302.381	0.186	0	40	DCAB	
CC[C@H](C)N1CCC[C@]2(CN(CCS(C)(=O)=O)C2=O)C1	585099596	RWKVSGBRSFMXRM-GXTWGEPZSA-N	302.440	0.754	0	40	DCAB	
O=C(C1CC(O)C1)N1CC[C@]2(CC(=O)N(c3cncnc3)C2)C1	585101577	FROMNYGIVHEVCI-TZDAIYRESA-N	316.361	0.203	0	40	DCAB	
O=C(NC[C@H]1COCCO1)NC[C@@H]1Cc2ccccc2CO1	685939053	LMBPOHJIQZTZNQ-GJZGRUSLSA-N	306.362	0.843	0	40	DCAB	
CC(=O)N(C)CC(=O)N1CCC[C@@H](c2nnc3ccccn23)C1	44913346	SPMBAXIIRHZTAG-CYBMUJFWSA-N	315.377	0.914	0	40	DCAB	
O=C(O)[C@@H]1COCCN1S(=O)(=O)c1ccc(F)cc1Cl	88376824	CPMNJQHJZRDZER-VIFPVBQESA-N	323.729	0.953	0	40	DCAB	
Cc1nn(C)cc1CN1CCO[C@H](C(=O)NC2CCCC2)C1	19747831	OGQFFMPTIQCWOK-HNNXBMFYSA-N	306.410	0.988	0	40	DCAB	
CNC(=O)[C@]1(C)CCN(C(=O)Nc2cc3ccccn3n2)C1	563468258	QWHMLOBCIVCQLO-OAHLLOKOSA-N	301.350	1.324	0	40	DCAB	
Cc1nc(CN2C[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3C2)no1	1888849910	KCDZOFSJKFEMBM-STQMWFEESA-N	312.329	0.999	0	40	DCAB	
CC(C)CCNC(=O)COC(=O)c1ccc(OCC(N)=O)cc1	18821071	HUORUOKAFHYMEK-UHFFFAOYSA-N	322.361	0.870	0	40	DCAB	
COCCCNC(=O)CN(C)S(=O)(=O)c1cccs1	28202637	RUUFLNCYEHYDQH-UHFFFAOYSA-N	306.409	0.521	0	40	DCAB	
CCN1CCn2nnc(CNC(=O)C3CC(F)(F)C3)c2C1=O	1565556236	QJQZIGLARUEEEL-UHFFFAOYSA-N	313.308	0.415	0	40	DCAB	
CCN=c1cc(C)nc(N2CCN(Cc3ncnn3C)CC2)[nH]1	2086875422	GLKHJAJKWSDAAM-UHFFFAOYSA-N	316.413	0.089	0	40	DCAB	
CNS(=O)(=O)c1ccc(CNC(=O)c2ccc(O)nn2)cc1	32667539	DUTMWDYRMROWLA-UHFFFAOYSA-N	322.346	0.020	0	40	DCAB	
COc1ccc(OC)c([C@H](O)CNC(=O)c2ccc(O)nn2)c1	31342014	SESXPHNFHRAGQW-GFCCVEGCSA-N	319.317	0.663	0	40	DCAB	
O=C(NCCNc1ncccn1)[C@H]1COc2ccccc2O1	40513658	IFAXEMUTEGSTKD-CYBMUJFWSA-N	300.318	0.845	0	40	DCAB	
Cn1c(NC(=O)COc2ccc(Cl)cc2)cc(=O)n(C)c1=O	483391	ZETKELMUYIDBQY-UHFFFAOYSA-N	323.736	0.755	0	40	DCAB	
CS(=O)(=O)N(CC(=O)NC[C@@H]1CCCO1)c1ccccc1	886218	SYYOZNMYTYZTIT-ZDUSSCGKSA-N	312.391	0.748	0	40	DCAB	
CC(=O)OC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12	2674110	PHWOTSJWWWEKMS-KKJSVHSVSA-N	302.323	0.946	0	40	DCAB	biogenic
COC(=O)C[C@H](NC(=O)NCc1ccc(OC)cc1)C(=O)OC	9547800	ARUJREVKHLAZML-LBPRGKRZSA-N	324.333	0.599	0	40	DCAB	
O=C(COc1ccc2nc3n(c(=O)c2c1)CCC3)NCCCO	12901375	YRAZWOSFCGRMEE-UHFFFAOYSA-N	317.345	0.220	0	40	DCAB	biogenic
COc1c([C@H]2ON=C(C(N)=O)[C@@H]2C)cc2c(c1OC)OCO2	15082577	UUGPYRTYBNIBAR-WKEGUHRASA-N	308.290	0.981	0	40	DCAB	
COC(=O)[C@@]1(O)c2c(oc3cccc(O)c3c2=O)C=C[C@H]1O	15258121	HEFOWMGZUBJFBY-BMIGLBTASA-N	304.254	0.247	0	40	DCAB	biogenic,in-vitro
O=C(CN1CCN(c2nccs2)CC1)NCc1ccccn1	19656673	WWKKCFXGCYKLIH-UHFFFAOYSA-N	317.418	0.977	0	40	DCAB	
COc1cc(C)c(CN2CCN(C[C@H](O)CO)CC2)cc1OC	22780793	FVKVSBKVYGIOQT-HNNXBMFYSA-N	324.421	0.483	0	40	DCAB	
COc1ccc(COC[C@@H](O)CNCCN(C)C)cc1OC	22876218	YBGFZEAJZAUJKC-AWEZNQCLSA-N	312.410	0.733	0	40	DCAB	
CC(C)NC(=O)CN1CCN(c2ncnc3c2cnn3C)CC1	24245232	MONSRPMBCKZITH-UHFFFAOYSA-N	317.397	0.010	0	40	DCAB	
Cc1cc(C)cc(OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c1	34894829	IIWXFDZJMWENNY-UHFFFAOYSA-N	317.345	0.545	0	40	DCAB	
CN(Cc1ccc(C(=O)O)cc1)C(=O)[C@H]1CCS(=O)(=O)C1	37863542	HMVZVXLNTAOIEO-LBPRGKRZSA-N	311.359	0.778	0	40	DCAB	
O=C1CN(C(=O)[C@H]2CCCN(C(=O)c3cccs3)C2)CCN1	40496205	AOWAEPUFQMTVBJ-NSHDSACASA-N	321.402	0.559	0	40	DCAB	
C[C@H]1CN(C(=O)COc2cccc(S(C)(=O)=O)c2)CCO1	40538780	KOLSFEJBNYXEOE-NSHDSACASA-N	313.375	0.716	0	40	DCAB	
COc1ccc(OC)c(CCC(=O)N2CC[C@@H](C(N)=O)C2)c1	41130241	UYTXEXJHMQLWTJ-GFCCVEGCSA-N	306.362	0.970	0	40	DCAB	
O=C(NC[C@@H]([C@@H]1CCOC1)N1CCOCC1)c1cccnc1	42394543	WYFCIRSYNQDMAA-CABCVRRESA-N	305.378	0.549	0	40	DCAB	
C[C@H](C(=O)NCC1(N2CCOCC2)CCCCC1)n1cncn1	44576759	AHWDRIIRRLTCKV-CQSZACIVSA-N	321.425	0.990	0	40	DCAB	
Cn1c(=O)n(CC(=O)N2CCC[C@H](C(N)=O)C2)c2ccccc21	44896815	NDKCVGAWNGTKNF-NSHDSACASA-N	316.361	0.064	0	40	DCAB	
c1cnc(N2CCN(c3cncc(-n4cccn4)n3)CC2)nc1	44945195	XQRZXMWFFBJCGZ-UHFFFAOYSA-N	308.349	0.779	0	40	DCAB	
C[C@H](Cn1cccn1)NC(=O)N1CCN(c2cnccn2)CC1	44969568	VMULJRBBTLGCDL-CYBMUJFWSA-N	315.381	0.593	0	40	DCAB	
O=C1c2ccccc2S(=O)(=O)N1CCCN1CCOCC1	47880081	RSLJZINLNWGOCD-UHFFFAOYSA-N	310.375	0.553	0	40	DCAB	
COC(=O)c1ccc(OC)cc1OCC(=O)N1CCOCC1	48264641	PZCNETDADABRDZ-UHFFFAOYSA-N	309.318	0.719	0	40	DCAB	
COC[C@H](C)NC(=O)NCCc1ccc(S(N)(=O)=O)cc1	65436815	XZOKECVOUNZSRR-JTQLQIEISA-N	315.395	0.211	0	40	DCAB	
Cc1cc(C)n(C[C@H]2CN(CCS(C)(=O)=O)CCO2)n1	69370318	XVUABYKIBMKNLD-CYBMUJFWSA-N	301.412	0.245	0	40	DCAB	
C[C@H](NC[C@@H]1CN(C)CCO1)C(=O)N1CCc2ccccc21	69528604	ZEINOANURFEAEM-DZGCQCFKSA-N	303.406	0.884	0	40	DCAB	
Cc1cccc(C(=O)N2CCC(N3CCC[C@H]3C(N)=O)CC2)n1	69700971	WSLYLGAYAQFSMF-HNNXBMFYSA-N	316.405	0.944	0	40	DCAB	
CNC(=O)[C@@H](C)N(C)C(=O)c1cc2c(n(C)c1=O)CCCC2	71770940	CUCNDXDOEQZYAP-SNVBAGLBSA-N	305.378	0.471	0	40	DCAB	
CN(C)C[C@@H](O)CNC(=O)C(=O)Nc1cnc2ccccc2c1	71819760	FMXVTWAFYSGBBJ-ZDUSSCGKSA-N	316.361	0.212	0	40	DCAB	
O=C(CN1CC[C@@H](O)C1)Nc1ccc(N2CCOCC2)cc1	71907434	OYNPJUWKOGISKJ-OAHLLOKOSA-N	305.378	0.528	0	40	DCAB	
CS(=O)(=O)NCCC(=O)N1CCCC[C@@H]1Cn1cccn1	75602030	HUCKKMMSTABKBM-GFCCVEGCSA-N	314.411	0.204	0	40	DCAB	
CC(=O)N[C@@](C)(C(=O)N1CCO[C@H](c2nc(C)n[nH]2)C1)C1CC1	76045277	GZKVTVKRDSOZRH-SWLSCSKDSA-N	321.381	0.318	0	40	DCAB	
CN(C)C(=O)[C@H]1CC[C@@H]2[C@@H](CCN2S(=O)(=O)C2CC2)O1	96057479	VVMCGMXCCIEYHR-IJLUTSLNSA-N	302.396	0.189	0	40	DCAB	
CN(C)C(=O)N1CCn2cc(CNC(=O)CC3CC3)nc2C1	96059464	UXCLZCASAQCCIO-UHFFFAOYSA-N	305.382	0.797	0	40	DCAB	
COCCC(=O)N1CCc2ncc(Cn3cccn3)n2CC1	96196971	GWVLTTXUSNJMFX-UHFFFAOYSA-N	303.366	0.549	0	40	DCAB	
COCCN1CC[C@@]2(COCCN(C(=O)c3ccccn3)C2)C1	96202003	ASRLQSWDKDPGLH-QGZVFWFLSA-N	319.405	0.893	0	40	DCAB	
COCC12[C@@H]3[C@@H]4C([C@H]5[C@H]([C@@H]34)[C@H]51)n1c(=O)n(-c3ccccc3)c(=O)n12	104283274	TXKPJHYIMZUSAU-WGWHBDNUSA-N	323.352	0.449	0	40	DCAB	
Cc1cc(C)n(C[C@@H]2CN(C[C@@H](O)Cn3cccn3)CCO2)n1	106667368	QLYQXQGVVKPKLK-CVEARBPZSA-N	319.409	0.458	0	40	DCAB	
O=C1CSC(=O)N1C1CN(S(=O)(=O)c2cccs2)C1	206955549	IYSIFODSVNXJCU-UHFFFAOYSA-N	318.401	0.816	0	40	DCAB	
Cc1nnsc1C(=O)NCCn1ccc(-c2cnccn2)n1	244983763	IQDSJJOXFUGZEF-UHFFFAOYSA-N	315.362	0.930	0	40	DCAB	
O=C(CN1[C@H]2CC[C@H]1c1snnc1C2)NC[C@H]1CCCO1	247755190	CZYWAASQEAFEDZ-UMNHJUIQSA-N	308.407	0.895	0	40	DCAB	
O=C(c1ccccc1F)N1CC[C@@](O)(CN2CCOCC2)C1	257201353	AHHQPGLZCAFEDH-MRXNPFEDSA-N	308.353	0.735	0	40	DCAB	
C[C@@]1(C(N)=O)CN(C(=O)c2cc(-c3cccnc3)[nH]n2)CCO1	257204399	AUJYTRNLHMOHMY-HNNXBMFYSA-N	315.333	0.188	0	40	DCAB	
CC(=O)NCCNC(=O)c1ccccc1-n1cc(CN)cn1	257247767	JAJLRZOHYYEUIC-UHFFFAOYSA-N	301.350	0.197	0	40	DCAB	
CCCn1cc(S(N)(=O)=O)c(I)n1	408717745	ROOAOVGQZQWHTE-UHFFFAOYSA-N	315.136	0.545	0	40	DCAB	
Cn1cc(CN2C[C@@H](F)C[C@H]2CNCc2cnnn2C)cn1	548021435	FGZLBKDYJYYMGV-STQMWFEESA-N	307.377	0.251	0	40	DCAB	
CNC(=O)[C@@H]1COC2(CN(C(=O)c3cccc(C)c3)C2)CN1C	575404448	MMYXUBGYRURMKE-AWEZNQCLSA-N	317.389	0.266	0	40	DCAB	
CC(C)NC(=O)c1cn2c(n1)[C@H](C)N(C(=O)[C@@H]1CCOC1)CC2	585096647	XXLIXYSXQSEXHF-NWDGAFQWSA-N	320.393	0.961	0	40	DCAB	
CC(=O)N1C[C@@H]2COCCN2C2(CN(Cc3cccnc3)C2)C1	604381838	RDUFRJUOAOZLLK-MRXNPFEDSA-N	316.405	0.199	0	40	DCAB	biogenic,in-vitro
O=C(NC1CC1)C1=NOC2(CCN(C(=O)C3CC(O)C3)CC2)C1	1565550415	CJCATVRQNGUUCD-UHFFFAOYSA-N	321.377	0.173	0	40	DCAB	
CN(C)C(=O)NC1CC2(CCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)CC2)C1	1565553353	VGYCBFJKVBYDRG-WDNDVIMCSA-N	321.421	0.921	0	40	DCAB	
COc1cnc(N2CCCN(S(=O)(=O)C3CC3)CC2)nc1	1889138815	NNNADXSEILMRER-UHFFFAOYSA-N	312.395	0.490	0	40	DCAB	
CNC(=O)[C@@]1(Nc2cccc(F)c2)CCN(C(=O)COC)C1	2055747727	QEUFVEOCOKHDOX-OAHLLOKOSA-N	309.341	0.601	0	40	DCAB	
Cc1nn(C)cc1CN1C[C@@H]2OCCN(c3ncccn3)[C@H]2C1	2056224383	HXSGHJZTKGBFKH-GJZGRUSLSA-N	314.393	0.608	0	40	DCAB	
O=C1CC(C(=O)N2CC[C@@H]3C[C@@]32C(=O)NC2CCC2)=CC=N1	2056225197	HDEOAZGKHYLWIV-BZNIZROVSA-N	301.346	0.574	0	40	DCAB	
Cc1nn(CC(=O)NN2CCN(C)CC2)cc1Br	2780791	QUQYSQNQRDDFCM-UHFFFAOYSA-N	316.203	0.233	0	40	DCAB	
CC(=O)OC[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12	4011504	PHWOTSJWWWEKMS-NGDQXYMTSA-N	302.323	0.946	0	40	DCAB	
COC(=O)C1=NN[C@@]2(C)C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@H]12	4104476	YBIPHAVVFCMZLI-MEDUHNTESA-N	315.329	0.684	0	40	DCAB	
Cn1ncc2c(=O)n(CC(=O)NCc3ccccc3F)cnc21	11403134	SAGNBQOIURKNMS-UHFFFAOYSA-N	315.308	0.586	0	40	DCAB	
CCn1c(=O)c2[nH]c(Br)nc2n(CCOC)c1=O	13207644	HLPVMBDFLCKEHR-UHFFFAOYSA-N	317.143	0.315	0	40	DCAB	
Cc1[nH]c2nc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)nn2c(=O)c1C	18154197	BAYXKHVUNLXCOL-UWVGGRQHSA-N	313.317	0.490	0	40	DCAB	
O=C(NCCn1nnn(-c2cccs2)c1=O)C1CCCC1	19345012	YZWIWJQAYHDZRY-UHFFFAOYSA-N	307.379	0.797	0	40	DCAB	
CN(Cc1c(Cl)cnn1C)C(=O)c1nn(C)cc1C(=O)O	20616066	FKEPQEZUNZKJCM-UHFFFAOYSA-N	311.729	0.777	0	40	DCAB	
CSCC[C@H]1NC(=O)N(CC(=O)N[C@@H](C)C(C)C)C1=O	20823633	MGBWCHCVSRQOHR-VHSXEESVSA-N	301.412	0.821	0	40	DCAB	
O=C(Nc1ccc(N2CCOCC2)nc1)c1ccc(=O)[nH]c1	22225618	GKYUAGXSZLWAEZ-UHFFFAOYSA-N	300.318	0.859	0	40	DCAB	
COc1ccc(N(C)S(C)(=O)=O)cc1C(=O)NCCCO	22251472	JARZXXRVHLIDIP-UHFFFAOYSA-N	316.379	0.203	0	40	DCAB	
CN1N=C(C(=O)N2CCN(c3nccs3)CC2)CCC1=O	22320715	MUYGJEAOZQWGJM-UHFFFAOYSA-N	307.379	0.400	0	40	DCAB	
COCCNC(=O)NC(=O)CSc1ncc2ccccn12	24502803	NVILCFKLMNENNK-UHFFFAOYSA-N	308.363	0.899	0	40	DCAB	
Cc1c(C(=O)N2CCCC[C@H]2CNS(C)(=O)=O)cnn1C	24685267	YKCHXRZQEIWQMT-NSHDSACASA-N	314.411	0.272	0	40	DCAB	
COCCNC(=O)CSc1nc2ccsc2c(=O)n1C	26101787	JAOXFMUCNQNGCS-UHFFFAOYSA-N	313.404	0.850	0	40	DCAB	
CN1N=C(C(=O)NCc2ccc(N3CCCC3)nc2)CCC1=O	31315492	LVBBPDFBEBIXNJ-UHFFFAOYSA-N	315.377	0.906	0	40	DCAB	
COC[C@H](C)NC(=O)C1=NN(c2ccccc2)C(=O)[C@@H](C)N1	32660567	ZKWUVYFMRRMRRN-WDEREUQCSA-N	304.350	0.476	0	40	DCAB	
COc1cc(F)c(S(=O)(=O)N2CCC[C@@H](N)C2)cc1OC	36297203	FFGJOYSMVQZTIL-SECBINFHSA-N	318.370	0.955	0	40	DCAB	
O=C(NCCCN1CCOCC1)C(=O)Nc1cccc(O)c1	40284959	QQKAYIRWYCVUFV-UHFFFAOYSA-N	307.350	0.169	0	40	DCAB	
O=C(C[C@@H]1C=CS(=O)(=O)C1)NCc1ccc2c(c1)OCO2	40468656	PBMKQFKSGROYQQ-NSHDSACASA-N	309.343	0.980	0	40	DCAB	
Cc1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1S(C)(=O)=O	40549706	JDTXGBXWDUKWQC-UHFFFAOYSA-N	324.402	0.736	0	40	DCAB	
O=C(Cc1cnn(-c2ccccc2)c1)N[C@H]1CCS(=O)(=O)C1	44896286	GUNPYVQKHDITCV-ZDUSSCGKSA-N	319.386	0.718	0	40	DCAB	
Cc1c(C(=O)NC2CCN(CC(N)=O)CC2)cnn1C(C)(C)C	45056901	GFROTTAXAJVEKG-UHFFFAOYSA-N	321.425	0.626	0	40	DCAB	
O=C(NCCCN1CCCC1=O)N[C@@H]1c2ccccc2C[C@@H]1O	57003419	KBAWTPWABDDYGH-GOEBONIOSA-N	317.389	0.956	0	40	DCAB	
O=C1C[C@H](C(=O)N2CCCS2(=O)=O)CN1Cc1ccccc1	58214723	KQECQEDXKZLFRW-ZDUSSCGKSA-N	322.386	0.597	0	40	DCAB	
CN(CC(N)=O)C(=O)CCc1nc(-c2ccc(F)cc2)no1	60564959	OZKQUKKKTMTDGD-UHFFFAOYSA-N	306.297	0.752	0	40	DCAB	
CC(=O)NCC(=O)NCC(=O)N[C@H](C)COc1ccc(C)cc1	65608678	FUJYGNYEJPYGOS-GFCCVEGCSA-N	321.377	0.131	0	40	DCAB	
CC(=O)N1CCC[C@H]1C(=O)NCc1nncn1-c1ccccc1	69367666	KWGKNYDXMMIVRR-AWEZNQCLSA-N	313.361	0.894	0	40	DCAB	
NC(=O)[C@H](c1ccc(F)cc1)N1CCO[C@@H](Cn2cccn2)C1	69418047	QZKUPCCPCJJQFE-CABCVRRESA-N	318.352	0.950	0	40	DCAB	
Cc1cnn(C[C@H]2CN(CC(=O)Nc3cccnc3)CCO2)c1	69451649	XTELLYKHAFEHOJ-OAHLLOKOSA-N	315.377	0.926	0	40	DCAB	
Cc1cnn(C[C@@H](C)NCc2cnc(N3CCOCC3)nc2)c1	69490157	CNQXMHUVHUSANK-CQSZACIVSA-N	316.409	0.996	0	40	DCAB	
CN(C)C[C@H]1CN(C[C@H](O)COc2ccc(F)cc2)CCO1	69819109	FXWJXDPHXCUOQR-HOCLYGCPSA-N	312.385	0.828	0	40	DCAB	
O=C(CCN(CCO)CCCO)N1CCc2sccc2C1	69874818	CRGOQRPKKQPQFJ-UHFFFAOYSA-N	312.435	0.700	0	40	DCAB	
C[C@H](O)CN1CCN(C(=O)c2ccc3c(c2)OCC(=O)N3)CC1	71871046	DCVWFDYYZGLLLX-NSHDSACASA-N	319.361	0.156	0	40	DCAB	
CC[C@@H](O)CN1CCN(C(=O)Cc2cn3ccccc3n2)CC1	71881028	MIPKSWQMQXGNJK-OAHLLOKOSA-N	316.405	0.792	0	40	DCAB	
COC(=O)CCN(C)S(=O)(=O)c1ccc(C(=O)OC)o1	71886590	ZMWBVESIMLDYIC-UHFFFAOYSA-N	305.308	0.250	0	40	DCAB	
Cn1cccc1[C@@H](O)CNC(=O)Cn1c(=O)oc2ccccc21	75155067	HBNMOLNAAVBELA-ZDUSSCGKSA-N	315.329	0.783	0	40	DCAB	
C[C@H](C(=O)N1CCOCC1)N1CCC(N2CCN(C)C2=O)CC1	75603991	RXWYFRSUCYJHQD-CYBMUJFWSA-N	324.425	0.066	0	40	DCAB	
C[C@H](C(=O)N1CCN(c2ccccc2O)CC1)n1cncn1	75694412	NHSNYESFRURECR-GFCCVEGCSA-N	301.350	0.894	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)N2C[C@@H](C)[C@@H](N(C)C)C2)o1	76050706	QCIIPCSPMUPLRS-ZJUUUORDSA-N	315.395	0.210	0	40	DCAB	
CCNS(=O)(=O)CCNC(=O)NC/C=C/c1ccccc1	79036464	OXKTYGRKWJEBGI-RMKNXTFCSA-N	311.407	0.938	0	40	DCAB	
CCS(=O)(=O)C[C@H](C)NC(=O)c1cnn(C)c1-n1cccc1	79096081	ONJFSOJUEFTNRW-NSHDSACASA-N	324.406	0.764	0	40	DCAB	
CS(=O)(=O)c1ccc(CN2CCN3C(=O)NC[C@H]3C2)cc1	85436146	CGETWMPMMHBROA-LBPRGKRZSA-N	309.391	0.300	0	40	DCAB	biogenic,in-vitro
COCCN1CCC(CNC(=O)CCNc2ncccn2)CC1	89414250	MNQUENQCNZNGIM-UHFFFAOYSA-N	321.425	0.753	0	40	DCAB	
Cc1cc(S(=O)(=O)N2CC[C@H](S(N)(=O)=O)C2)c(C)s1	89582421	LOJZCGBMVAYQBS-VIFPVBQESA-N	324.449	0.416	0	40	DCAB	
Cn1cnnc1CNS(=O)(=O)c1ccc(C(F)(F)F)nc1	96007588	PKKIFYSVPZLHME-UHFFFAOYSA-N	321.284	0.707	0	40	DCAB	
C[C@H]1C(=O)NC[C@H]2CN(S(=O)(=O)c3ccccc3F)C[C@H]21	96045704	OWYJSMLOJQCCOW-VWYCJHECSA-N	312.366	0.828	0	40	DCAB	
CC(=O)NCC(=O)N[C@H]1CCc2c(ccc(=O)n2CC2CC2)C1	96067672	QNLAPFQDUJUTBB-AWEZNQCLSA-N	317.389	0.368	0	40	DCAB	
Cc1nnn2c1CO[C@H](CNC(=O)NCc1cccnc1)C2	96199162	JKRKJBZQGVKZCI-GFCCVEGCSA-N	302.338	0.380	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@]2(CCN(c3cccnc3)C2=O)C1	96224535	QWJHPCRPFLLOCX-CQSZACIVSA-N	309.391	0.860	0	40	DCAB	
CN(C)CCNc1c(NC[C@H](c2ccco2)N(C)C)c(=O)c1=O	101699467	MXUGQAGBXQRHLP-LLVKDONJSA-N	320.393	0.564	0	40	DCAB	
Cc1cc2ncc3c(n2n1)CCN(C(=O)Cn1ncccc1=O)C3	206952105	KFHIHWAMLOUFFN-UHFFFAOYSA-N	324.344	0.179	0	40	DCAB	
COCCC(=O)N(C)C[C@@]1(O)CCCN(c2cnccn2)C1	257215495	CQJYLALUPKZQBQ-HNNXBMFYSA-N	308.382	0.303	0	40	DCAB	
CC(=O)N1CCC(O)(CN2CCC[C@H]2c2cnccn2)CC1	257331133	XROATIHLVLKGSO-HNNXBMFYSA-N	304.394	0.987	0	40	DCAB	
Cc1cn([C@H]2COC3(CCNCC3)C[C@]2(C)O)c(O)nc1=O	257344618	ZXZQVAHBYIGETJ-FZMZJTMJSA-N	309.366	0.092	0	40	DCAB	
O=C(N[C@H]1CNCCC1(F)F)c1ccnc(-n2cncn2)c1	563116055	XNLXMXJPHBBKOG-JTQLQIEISA-N	308.292	0.389	0	40	DCAB	
CS(=O)(=O)N[C@H]1CCN([C@@H](C(=O)O)c2ccsc2)C1	568066970	IVLOTDUXNQCGNX-VHSXEESVSA-N	304.393	0.497	0	40	DCAB	
O=C(Cc1ccccn1)N1CC(F)(F)C[C@]2(CCNC2=O)C1	585093120	CWFZXGUAPKHFLY-CQSZACIVSA-N	309.316	0.998	0	40	DCAB	
C[C@@H](C(=O)N[C@@H]1CCSC1=O)n1nc2c(cc1=O)CCC2	585150527	PDKUFOSFRSOMMY-GZMMTYOYSA-N	307.375	0.441	0	40	DCAB	
CNc1ncc(CN2CC[C@@H](OC)[C@H](CC(=O)N(C)C)C2)cn1	585278429	SMBDWGIDHXQLLY-ZIAGYGMSSA-N	321.425	0.834	0	40	DCAB	
Cc1cc(C)nc(O[C@H]2CCCN(S(=O)(=O)N(C)C)C2)n1	585340014	MDHOTAXOPNFJKI-LBPRGKRZSA-N	314.411	0.743	0	40	DCAB	
COC[C@]12CCCO[C@H]1CCN(C(=O)CCS(C)(=O)=O)C2	1142529139	HRLSBEDKRBHOEN-GXTWGEPZSA-N	319.423	0.465	0	40	DCAB	
COC[C@@H]1CC2(CCN(C(=O)[C@H]3[C@H]4COC[C@H]43)CC2)CN1C	1565542468	DCJSCUISPRWYCJ-XQLPTFJDSA-N	308.422	0.838	0	40	DCAB	
O=C(N1CCOC[C@]2(C[C@@H](Cn3cnnc3)CO2)C1)C1(F)CC1	1565552660	ROMBLIMOZVKUAF-JSGCOSHPSA-N	324.356	0.414	0	40	DCAB	
Cc1cc(N2CCO[C@@H](C(=O)N3CCSCC3)C2)ncn1	1888834989	DOYJOCQTGBKZAU-GFCCVEGCSA-N	308.407	0.566	0	40	DCAB	
Cn1cnnc1CN1CCC[C@@H](C(=O)N2CCSCC2)C1	1889101408	RSNFXBBNEBZWGP-GFCCVEGCSA-N	309.439	0.603	0	40	DCAB	
COCCOc1ccccc1C(=O)N1CCN(C[C@@H](C)O)CC1	69876137	IYAIAZWWWMLTKM-CQSZACIVSA-N	322.405	0.850	0	40	DCAB	
CC(=O)N1CCCN([C@H]2CN(Cc3nccn3C)C[C@H]2C)CC1	78896241	FGNAURCBEZQFSG-ZBFHGGJFSA-N	319.453	0.795	0	40	DCAB	
CCCNC(=O)COC(=O)Cc1nn(C)c(=O)c2ccccc12	8393703	PWVAZZGFCFKNLE-UHFFFAOYSA-N	317.345	0.545	0	40	DCAB	
COC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(N)=O)CC2)c1C	27064772	MSHLJQMHSROODD-UHFFFAOYSA-N	307.350	0.756	0	40	DCAB	
O=c1cc(CN2CCN(CCO)CC2)nc2ccc(Cl)cn12	44871622	HZRNPDCDJBFJSX-UHFFFAOYSA-N	322.796	0.458	0	40	DCAB	
CCCNC(=O)NC(=O)Cn1c(-c2cccs2)noc1=O	58289363	QJPYMRDHADUAFX-UHFFFAOYSA-N	310.335	0.801	0	40	DCAB	
O=C(CNC(=O)NCc1ccc(F)cc1)Nc1ccc[nH]c1=O	58357529	IALSXQBTNOLCGD-UHFFFAOYSA-N	318.308	0.952	0	40	DCAB	
CCN(C[C@@H]1CCOC1)C(=O)[C@@H]1CCCCN1S(C)(=O)=O	48263383	QVPWBVMPJQPYDS-STQMWFEESA-N	318.439	0.686	0	40	DCAB	
Cc1cnc(C(=O)OCC(=O)NC(=O)Cc2ccccc2)cn1	11480893	HQSLNCMSWUTGQS-UHFFFAOYSA-N	313.313	0.827	0	40	DCAB	
O=C(CCn1cccn1)NC[C@H]([C@H]1CCOC1)N1CCOCC1	46050193	YOMVFOJEAGJXQS-LSDHHAIUSA-N	322.409	0.127	0	40	DCAB	
COc1ccc(NC(=O)c2cnccn2)cc1OCC(N)=O	48344690	IHIOWPPUHVPSJJ-UHFFFAOYSA-N	302.290	0.602	0	40	DCAB	
COCc1cccc(CNC(=O)NCCS(C)(=O)=O)c1	49518732	AIESNZHHVIRSHG-UHFFFAOYSA-N	300.380	0.677	0	40	DCAB	
O=C1C[C@@H](C(=O)N2CCC[C@H]2Cn2cccn2)CN1C1CC1	71866399	AXDQMFKRZSNTHC-OCCSQVGLSA-N	302.378	0.885	0	40	DCAB	
CCCn1c(N)c(C(=O)CN2CCC[C@H](C)C2)c(=O)[nH]c1=O	14095149	NJABIBPSKYSSED-JTQLQIEISA-N	308.382	0.443	0	40	DCAB	
CCO[C@H]1CCCN(C(=O)CN2C(=O)NC3(CCCC3)C2=O)C1	71825550	IANMAPBNLCONIQ-LBPRGKRZSA-N	323.393	0.879	0	40	DCAB	
COC(=O)CCNC(=O)c1ccccc1NS(C)(=O)=O	8131828	DKTKICDBZFEUAI-UHFFFAOYSA-N	300.336	0.351	0	40	DCAB	
CN(C(=O)CN1CCN([C@@H]2CCOC2=O)CC1)C1CCCCC1	69560661	BGZQFIFBHIKKDO-OAHLLOKOSA-N	323.437	0.711	0	40	DCAB	
CCOC(=O)CC[C@H](NC(=O)CCCOC)C(=O)OCC	72288595	LFLASQHEDNRFFM-NSHDSACASA-N	303.355	0.804	0	40	DCAB	
CCc1nc(CN(C)C(=O)CC[C@H]2NC(=O)NC2=O)cs1	97931183	YSUMWZBOXTXCSJ-SECBINFHSA-N	310.379	0.652	0	40	DCAB	
CNC(=O)NC(=O)CN[C@@H](CN1CCCC1)c1ccccc1	95986386	MGACQBNOYCHATH-AWEZNQCLSA-N	304.394	0.869	0	40	DCAB	
CCCS(=O)(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)OC	95986173	YSCKFCAVFGWODQ-JTQLQIEISA-N	308.400	0.020	0	40	DCAB	
Cc1cc(S(N)(=O)=O)cc(NC(=O)CN2CCCC2)c1C	61757146	XAOKNPURVHNAHE-UHFFFAOYSA-N	311.407	0.985	0	40	DCAB	
CCN1CCN(c2ncc(N3CCC(C(=O)O)CC3)cn2)CC1	45796049	DMCGNBAIRHKSKZ-UHFFFAOYSA-N	319.409	0.920	0	40	DCAB	
COC(=O)[C@@H]1CN(C(=O)CN2CCCC2=O)c2ccccc2O1	225885436	RBEBSKHYZJCAJD-ZDUSSCGKSA-N	318.329	0.576	0	40	DCAB	
CS(=O)(=O)N1CCO[C@H]2[C@@H](OCc3ccccn3)CC[C@@H]21	96042258	QZMXHTSLWKMDGC-MELADBBJSA-N	312.391	0.790	0	40	DCAB	
O=C(NCc1ccncc1)C1=NO[C@]2(CCCN(CCO)C2)C1	96225356	HGGWWLCKIXHNKA-MRXNPFEDSA-N	318.377	0.301	0	40	DCAB	
COCCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1ccccn1	96056503	RNCHHOZLKBTWCX-ZIAGYGMSSA-N	303.362	0.934	0	40	DCAB	
OCCN1CCC2(CC1)COCCN(Cc1cccnc1)C2	96078296	ZUXJYUFDRQJGJT-UHFFFAOYSA-N	305.422	0.988	0	40	DCAB	
Cc1cnc(C(=O)N2CC[C@@]3(C[C@H]3C(=O)NC3CC3)C2)cn1	96227609	JMCHXQUDXPOXCL-BLLLJJGKSA-N	300.362	0.916	0	40	DCAB	
CCOCC(=O)N1Cc2ccnn2[C@@H](CN2CCCC2=O)C1	575405891	KMDCGPHHNOTBPL-ZDUSSCGKSA-N	306.366	0.425	0	40	DCAB	
COC(=O)CN(CC(=O)OC(C)(C)C)C(=O)COCC1CC1	69740736	LTAMQMUENVONFG-UHFFFAOYSA-N	315.366	0.756	0	40	DCAB	
CCCNC(=O)CN1CCC[C@H](CNS(=O)(=O)C(C)C)C1	51101852	ALIGHWHUHKQFJB-CYBMUJFWSA-N	319.471	0.552	0	40	DCAB	
CC(=O)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	5919348	JSVJEDYIDZVFBP-AAEUAGOBSA-N	320.345	0.282	0	40	DCAB	
Cc1nn(C)c(C)c1CN1CCO[C@]2(COCC(=O)N(C)C2)C1	2037983865	JDDDMQSCEXYLST-INIZCTEOSA-N	322.409	0.097	0	40	DCAB	
O=C1[C@H]2CN(C(=O)C3(F)CCC3)C[C@H]2CN1CCN1CCCC1	1565543159	ZORAYYXRDTWEQK-KGLIPLIRSA-N	323.412	0.891	0	40	DCAB	
CN(C)S(=O)(=O)N[C@@H]1CC(=O)N(c2ccc(F)cc2)C1	4497779	SQCKDROWZQHXNM-SNVBAGLBSA-N	301.343	0.327	0	40	DCAB	
CC(C)NC(=O)[C@H]1CCc2c(C(=O)N3CCOCC3)ncn2C1	2055715760	HFRXZLHXSYXLFU-LBPRGKRZSA-N	320.393	0.443	0	40	DCAB	
O=C(CN1C(=O)c2ccccc2Oc2ncccc21)NCCO	96118874	CFTUMFRYJOJTSH-UHFFFAOYSA-N	313.313	0.943	0	40	DCAB	
COc1ccccc1C(=O)N1CCCN(S(C)(=O)=O)CC1	32796887	IVCLZQJWTRJQSR-UHFFFAOYSA-N	312.391	0.803	0	40	DCAB	
O=C1C=CC(=O)N1c1ccc(S(=O)(=O)N2CCOCC2)cc1	245904	HXNKCVWCLIKQMX-UHFFFAOYSA-N	322.342	0.137	0	40	DCAB	
CN1C(=O)[C@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	4722468	DCRBRVDUGWUHLR-NEULZYRMSA-N	311.341	0.543	0	40	DCAB	
CSc1cccc(N2C[C@H](C(=O)OCC(N)=O)CC2=O)c1	6123698	QXVQCWQYVHITPB-SECBINFHSA-N	308.359	0.790	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)NCc1nnc2ccccn12	7988660	LMOXQNHZJFSBPV-UHFFFAOYSA-N	307.335	0.813	0	40	DCAB	
Cn1c(=O)c2nc([C@H](O)c3ccc(Cl)cc3)[nH]c2n(C)c1=O	8626623	UWKJCKGKRDBFQR-SNVBAGLBSA-N	320.736	0.695	0	40	DCAB	
CC(C)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1	9950591	PVUVTWMIUMVHRZ-UHFFFAOYSA-N	301.368	0.174	0	40	DCAB	
CC(C)n1nc(C(=O)NN2CCOCC2)c2ccccc2c1=O	14198339	IMHDHTQZCOPRDW-UHFFFAOYSA-N	316.361	0.954	0	40	DCAB	
CCc1nnc(NC(=O)CSc2nnc(CC)n2N)s1	20842931	YTSXVLFLFGARNR-UHFFFAOYSA-N	313.412	0.699	0	40	DCAB	
COc1ccc(C(=O)O)cc1S(=O)(=O)N1CCN(C)CC1	21815656	XGAZICBFVOGRGK-UHFFFAOYSA-N	314.363	0.330	0	40	DCAB	
CCNC(=O)C(=O)NC[C@H](c1ccsc1)N1CCN(C)CC1	22766335	YTDVZTILZMRZSS-CYBMUJFWSA-N	324.450	0.289	0	40	DCAB	
CC(C)C[C@@H](CNC(=O)C1=NN(C)C(=O)CC1)N1CCOCC1	22970445	ODMZFBWCDZJIOQ-ZDUSSCGKSA-N	324.425	0.458	0	40	DCAB	
COc1ccc(OC)c(N2C(=O)C[C@@H]3CS(=O)(=O)C[C@@H]32)c1	32831614	VEMOZJYXQZXSFF-SKDRFNHKSA-N	311.359	0.854	0	40	DCAB	
CON(C)C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	32978617	ILLPSDQSRKOLKZ-JTQLQIEISA-N	306.318	0.831	0	40	DCAB	
COc1ccc(C)cc1NC(=O)CNCCN1CCOCC1	35311405	FXXWGHROPCVMHP-UHFFFAOYSA-N	307.394	0.864	0	40	DCAB	
CN(CCOc1ccc(F)cc1)S(=O)(=O)N1CCOCC1	40488245	JSOKNERUQAVOGV-UHFFFAOYSA-N	318.370	0.713	0	40	DCAB	
O=C1Nc2ccc(S(=O)(=O)Nn3cnnc3)c3cccc1c23	41124567	OORMIKGFTMIFKF-UHFFFAOYSA-N	315.314	0.929	0	40	DCAB	
C[C@H](Cn1ccnc1)NC(=O)C1CCN(S(C)(=O)=O)CC1	42535926	UCIFARJPQYZYRW-LLVKDONJSA-N	314.411	0.059	0	40	DCAB	
O=C1COc2cc(C(=O)NC[C@H]3CCS(=O)(=O)C3)ccc2N1	44720046	MMLOLNFNPPOTTG-SECBINFHSA-N	324.358	0.182	0	40	DCAB	
C[C@@H](C(=O)N1CCN(Cc2cccnc2)CC1)S(C)(=O)=O	44949418	IUSUDQMDYXKCHH-LBPRGKRZSA-N	311.407	0.159	0	40	DCAB	
Cc1nn(C)c(N(C)C)c1CNCC(C)(C)N1CCN(C)CC1	58392232	XSAVUKSITABIAJ-UHFFFAOYSA-N	322.501	0.910	0	40	DCAB	
Cc1nc(C)n(C[C@@H]2CCCN(CCN3C(=O)CNC3=O)C2)n1	69706808	KAAKBWSOZZLNGO-CYBMUJFWSA-N	320.397	0.159	0	40	DCAB	
CS(=O)(=O)NCC(=O)NCCc1nc2c(s1)CCCC2	69812114	WMCVYCYDLBCPLL-UHFFFAOYSA-N	317.436	0.230	0	40	DCAB	
CN(CC1CCN(CCO)CC1)[C@H](C(N)=O)c1ccc(F)cc1	70004896	NOFLHZNGYNGJLT-INIZCTEOSA-N	323.412	0.988	0	40	DCAB	
Cc1nc2sc(C(=O)N3CCNC(=O)C3)c(C)c2c(=O)[nH]1	71281674	YLGZCGHZZPEBLP-UHFFFAOYSA-N	306.347	0.173	0	40	DCAB	
Cc1nc(CN2CCN(C(=O)COC3CCCC3)CC2)no1	71900242	QGKJFECPHNOWOE-UHFFFAOYSA-N	308.382	0.981	0	40	DCAB	
C[C@@]1(C2CC2)NC(=O)N(CC(=O)OC2([C@@H]3CCOC3)CC2)C1=O	71913724	WHHRSGUOKZLRNB-ABAIWWIYSA-N	322.361	0.819	0	40	DCAB	
O=C(Cn1cnc2ccccc2c1=O)NC1(C(=O)O)CCCC1	72277037	OBRYTBDUGSHGFA-UHFFFAOYSA-N	315.329	0.910	0	40	DCAB	
CS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H](n3cncn3)C2)o1	72281820	TZBYSEXJQCNIFF-SNVBAGLBSA-N	324.362	0.752	0	40	DCAB	
Cn1cnnc1CNC(=O)Nc1cc(C(F)(F)F)c[nH]c1=O	75123251	VBWVKVZWXLOTGE-UHFFFAOYSA-N	316.243	0.844	0	40	DCAB	
C[C@]1([C@H]2CCCN(CCc3ccncc3)C2)NC(=O)NC1=O	76059299	FFRUIKUBULLSJD-XJKSGUPXSA-N	302.378	0.934	0	40	DCAB	
COC(=O)[C@H](C)CNS(=O)(=O)c1ccc(OC)c(OC)c1	79112602	YBJJTPXZTBXTDR-SECBINFHSA-N	317.363	0.791	0	40	DCAB	
C[C@@H]1CN(C2CCN(c3ccc(C(N)=O)nn3)CC2)CCO1	91453651	LIPVFBQIUWWIJV-LLVKDONJSA-N	305.382	0.265	0	40	DCAB	
Cc1cc(C)c(CN2CCN3C(=O)C(=O)NC[C@H]3C2)cc1C	91865740	UNCVBGWVJNAJNA-HNNXBMFYSA-N	301.390	0.754	0	40	DCAB	
CCNS(=O)(=O)[C@H]1CCN(c2nc(C3CC3)ns2)C1	92699758	OOIMZQHHQQIGJJ-VIFPVBQESA-N	302.425	0.934	0	40	DCAB	
C[C@@H]1CN=C(N2CCN(C(=O)c3cnn(C)c3N)CC2)S1	95993024	XUECJQHOMRWBJU-SECBINFHSA-N	308.411	0.251	0	40	DCAB	
CS(=O)(=O)N1CCC2(CCN(Cc3ccccn3)C2=O)CC1	96046913	SZXIALBKLHMBJE-UHFFFAOYSA-N	323.418	0.856	0	40	DCAB	
COCCO[C@@H]1C[C@H]2CN(C(=O)Cc3ccccn3)CCN2C1	96183209	NJJOBSGHUOUPKR-JKSUJKDBSA-N	319.405	0.572	0	40	DCAB	
COCC(=O)N1CC[C@@H](N(C)Cc2cccnc2)C[C@H]1C(=O)O	96198767	LCZLOIUGXBTNBX-KGLIPLIRSA-N	321.377	0.604	0	40	DCAB	
COCCN1CC[C@@]2(COCCN(C(=O)c3cc(C)on3)C2)C1	96202002	GYBCUKQMCCWBMQ-MRXNPFEDSA-N	323.393	0.794	0	40	DCAB	
CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1ccsc1)CCO2	96229546	JTLTVTFRVCAXHY-OAHLLOKOSA-N	324.402	0.838	0	40	DCAB	
COc1ncnc2c1CN(CC(=O)NCc1ccco1)CC2	97201945	DJLRPFLTRXWDIX-UHFFFAOYSA-N	302.334	0.753	0	40	DCAB	
O=C1NC(=O)[C@H](CC(=O)N2CCO[C@H](c3ccccc3)C2)N1	97603275	QAYVVOFXGGKFCE-RYUDHWBXSA-N	303.318	0.185	0	40	DCAB	
Cc1nn(C)c(C)c1[C@H]1CCCN1C[C@@H](O)CN1CCOCC1	106908518	JLIDIHWWLSPUQU-JKSUJKDBSA-N	322.453	0.867	0	40	DCAB	
Cc1ccc(S(=O)(=O)Nc2ncc(C(=O)O)c(=O)[nH]2)cc1	217384098	ZFTJKEISYGRQEX-UHFFFAOYSA-N	309.303	0.577	0	40	DCAB	
CN(Cc1cccc(F)c1)S(=O)(=O)c1c[nH]c(=O)[nH]c1=O	223810184	REEPPPVMMDXFGK-UHFFFAOYSA-N	313.310	0.023	0	40	DCAB	
COc1cncc(O[C@H]2CCCN(C(=O)N3CCOCC3)C2)n1	225501292	YHXDVQHUXYMROL-LBPRGKRZSA-N	322.365	0.781	0	40	DCAB	
COc1ccc2nnc(CNC(=O)c3scnc3C)n2n1	252488211	INMNZHWJJVFFLP-UHFFFAOYSA-N	304.335	0.828	0	40	DCAB	
CC(=O)N1CCN(C)C[C@@H]1C(=O)NCCCc1ccccc1	257247432	IYZUTSYSVBXFHA-MRXNPFEDSA-N	303.406	0.898	0	40	DCAB	
CC(C)c1noc(CCC(=O)N2CC[C@H]3OCC(=O)N[C@H]3C2)n1	257341943	ZMMWSGOWUWHIMB-WDEREUQCSA-N	322.365	0.242	0	40	DCAB	
CCC[C@@H](N)C(=O)NC[C@@H]1OCC(=O)N[C@@H]1c1ccccc1	585286407	XYTJPJANCHVRQC-VNHYZAJKSA-N	305.378	0.486	0	40	DCAB	
O=C(c1cnc(O)[nH]1)N1CCC[C@@H](Oc2ncc(F)cn2)C1	585340843	GXRXNIKPKVWJIH-SECBINFHSA-N	307.285	0.728	0	40	DCAB	
Cn1cnc(C(=O)N2C[C@H]3C(=O)N(CC4CC4)CC[C@H]3C2)n1	1565550233	VDNDLLNJRKTEGE-NWDGAFQWSA-N	303.366	0.146	0	40	DCAB	
OC[C@@]1(Cc2ccccc2)CN(CC2(O)CCOCC2)CCO1	1615142776	AKTUVWHAAHVJHF-GOSISDBHSA-N	321.417	0.834	0	40	DCAB	
CCc1nccn1CC1CN(C(=O)Cn2cnc(C)cc2=O)C1	1848745858	SQUYDNJUZGDKKT-UHFFFAOYSA-N	315.377	0.469	0	40	DCAB	
Cn1ccc2c(N3CCO[C@@H](C(=O)N4CCCC4)C3)ncnc21	1889114203	ZAFPRXIAURWKDK-CYBMUJFWSA-N	315.377	0.796	0	40	DCAB	
CN1CCCC[C@@]2(CN(C(=O)C3CCOCC3)CCO2)C1=O	2037978519	ZZPRFKXTZHDHKW-MRXNPFEDSA-N	310.394	0.653	0	40	DCAB	
COCCNC(=O)[C@@]12C[C@@H]1CCN2C(=O)c1cc(C)nn1C	2056224991	ORDKYVVIZPGGBH-XHDPSFHLSA-N	306.366	0.096	0	40	DCAB	
CNC(=O)[C@@H]1C[C@]2(CO1)CN(Cc1ccc(OC)cc1)CCO2	2056226176	MHICVUKNTXUMLX-DOTOQJQBSA-N	320.389	0.801	0	40	DCAB	
CCS(=O)(=O)CCN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2	1321749	ZELKQJIDYHTNBE-STQMWFEESA-N	310.419	0.702	0	40	DCAB	
Cc1cc(=O)oc2cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12	2545118	CQKHENXHLAUMBH-NXPHAWEXSA-N	322.313	0.308	0	40	DCAB	in-vitro
COc1ccccc1C(=O)NC(=O)COC(=O)C1=COCCO1	3514194	PACGIYZVIZTAEU-UHFFFAOYSA-N	321.285	0.383	0	40	DCAB	
COCCCNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(C)cc1	6426928	ZPNFCCGFDRVXIM-GFCCVEGCSA-N	314.407	0.815	0	40	DCAB	
Cn1cccc1C(=O)OCCOc1ccc(S(N)(=O)=O)cc1	7772116	SOLFWXGUFSPNDN-UHFFFAOYSA-N	324.358	0.908	0	40	DCAB	
NC(=O)C1CCN([C@@H]2CC(=O)N(C3CCCCC3)C2=O)CC1	10153720	BXNSSUXDXHRDBO-CYBMUJFWSA-N	307.394	0.644	0	40	DCAB	
O=C1COc2ccc(S(=O)(=O)NCc3ccncc3)cc2N1	12118251	RNCCNXAXJANPHV-UHFFFAOYSA-N	319.342	0.891	0	40	DCAB	
O=C1CCCN1C(=O)CSc1nnnn1C[C@H]1CCCO1	12796237	UFEZKMXMKKJUGQ-SECBINFHSA-N	311.367	0.093	0	40	DCAB	
CC(C)(C)NC(=O)CNC(=O)CCNC(=O)c1ccccc1	12857503	ZPDBQMIAIGHKKK-UHFFFAOYSA-N	305.378	0.837	0	40	DCAB	
Cc1ccc(NC(=O)Cn2cnc3c(nnn3C)c2=O)cc1C	13531206	WCYIXXQQKVERNS-UHFFFAOYSA-N	312.333	0.781	0	40	DCAB	
CCCC(=O)NCCn1nc([C@@H]2CCNC2)c2nccnc21	19501749	XOUHEIGROUNDFW-LLVKDONJSA-N	302.382	0.820	0	40	DCAB	
Cc1cccc(C)c1NC(=O)C(=O)NCCN1CCOCC1	19831309	MRBZUUOQOOAZHR-UHFFFAOYSA-N	305.378	0.690	0	40	DCAB	
O=C(Cn1ccccc1=O)Nc1ccc(N2CCOCC2)nc1	25409032	FDGUSRGOXSXAMT-UHFFFAOYSA-N	314.345	0.719	0	40	DCAB	
C[C@@H](NC(=O)COc1ccccc1)C(=O)N1CCN(C)CC1	25480228	LXYZGDDVXFRMDT-CYBMUJFWSA-N	305.378	0.344	0	40	DCAB	
Cc1noc(C)c1CN1CCN(S(=O)(=O)N(C)C)CC1	27428087	IWYORDSKVZTQBU-UHFFFAOYSA-N	302.400	0.215	0	40	DCAB	
C[C@@H]1C[C@@H]1CNC(=O)CCn1[nH]c(=O)c2ccccc2c1=O	32383542	BUNRFIDJSJSPNW-GHMZBOCLSA-N	301.346	0.852	0	40	DCAB	
COC(=O)CNC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)CCC3)C1	32795765	ILSXJYKYZCTQTI-CYBMUJFWSA-N	316.357	0.817	0	40	DCAB	
Cn1c(=O)c2cc(C(=O)O)n(Cc3ccccc3)c2n(C)c1=O	36294427	SVWLLUUJATVFFE-UHFFFAOYSA-N	313.313	0.785	0	40	DCAB	
Cn1cc(/C=C/C(=O)N2CCC(NC(=O)C3CC3)CC2)cn1	40090969	OATYFEUBLBLBQO-GORDUTHDSA-N	302.378	0.951	0	40	DCAB	
Cc1ccc2c(c1)NC(=O)[C@](C)(C(=O)NCC(=O)N(C)C)O2	40808715	YLMHBNPQOXRPIK-HNNXBMFYSA-N	305.334	0.289	0	40	DCAB	
CC(C)[C@@H](CNC(=O)[C@H]1CCCCN1S(C)(=O)=O)N(C)C	44870157	GVTVUWKGVHZKNS-CHWSQXEVSA-N	319.471	0.503	0	40	DCAB	
O[C@@H](CNc1ccc2nncn2n1)CN1CCc2ccccc2C1	44978668	ZFTJYERATNCALL-HNNXBMFYSA-N	324.388	0.955	0	40	DCAB	
C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1cn[nH]c1	44979761	VYNTUZPKRQXETG-QMMMGPOBSA-N	319.346	0.475	0	40	DCAB	
C[C@H]1CN(C(=O)Cn2nnn(-c3cccs3)c2=O)[C@H](C)CO1	45525251	OIKGQVBBEHXMTR-ZJUUUORDSA-N	323.378	0.126	0	40	DCAB	
Cn1cnnc1[C@@H]1CCCN(S(=O)(=O)N2CCCCC2)C1	47926286	RMCXEBDWVQDXFI-GFCCVEGCSA-N	313.427	0.725	0	40	DCAB	
C[C@H](NC(=O)C1=NNC(=O)CC1)c1nnc2n1CCCCC2	48355941	TWGOWQJJFIIQGV-VIFPVBQESA-N	304.354	0.448	0	40	DCAB	
O=C(Cc1ccc(-n2cnnn2)cc1)N1CCO[C@H]2CCC[C@H]21	53385133	ITRUYJZCQLTRQY-CABCVRRESA-N	313.361	0.985	0	40	DCAB	
COCCN1CCN(CC(=O)N(C)Cc2ccc(C)o2)CC1	54188056	JKEMSIXJYLNSJA-UHFFFAOYSA-N	309.410	0.810	0	40	DCAB	
CC(=O)N1CCC[C@@H](C(=O)N[C@H](C(N)=O)c2ccccc2)C1	55209604	ARGLMOCWHTUFEO-KGLIPLIRSA-N	303.362	0.588	0	40	DCAB	
O=C(O)CCC(=O)N1C[C@@H]2OCC(=O)N(c3ccccc3)[C@@H]2C1	67897413	BCAJCODMBBFQTF-OLZOCXBDSA-N	318.329	0.494	0	40	DCAB	biogenic,in-vitro
CCOCCN1CCN(CC(=O)N(C)c2nccs2)CC1	69655583	FJULVSZPZDPSAD-UHFFFAOYSA-N	312.439	0.760	0	40	DCAB	
Cc1cc(C)n([C@@H]2CCCN(C(=O)CN3C(=O)CNC3=O)C2)n1	72235654	REMNCOCANBBDCG-GFCCVEGCSA-N	319.365	0.215	0	40	DCAB	
NC(=O)C1(CNC(=O)c2nc3ccccc3c(=O)[nH]2)CCCC1	72286282	WQSROKKGZPQLPY-UHFFFAOYSA-N	314.345	0.699	0	40	DCAB	
CN(C)C(=O)[C@@]1(C)CCCN(S(=O)(=O)c2cn(C)cn2)C1	72368822	MEZQYKBXIOJNLR-ZDUSSCGKSA-N	314.411	0.299	0	40	DCAB	
CCN1CCO[C@@H](CNCc2ccc(OCC(N)=O)cc2)C1	75133665	MKRSGMUTJXTBOM-HNNXBMFYSA-N	307.394	0.361	0	40	DCAB	
Cn1ccc(C(=O)N2CCN([C@H]3CCC[C@@H]3O)CC2)cc1=O	84321542	JOIGLWJGCTVLTM-KBPBESRZSA-N	305.378	0.057	0	40	DCAB	
O=C(N[C@H]1C[C@@H](O)[C@@H](CO)C1)[C@H]1CC(=O)N(c2ccccc2)C1	85469142	OOKPCJYMMATMRP-KYEXWDHISA-N	318.373	0.288	0	40	DCAB	
Cc1cnc2n(c1=O)C[C@H](C(=O)NCc1ccccn1)CS2	85473670	WEQJKUHKVKXEIB-NSHDSACASA-N	316.386	0.985	0	40	DCAB	
Cc1nnnn1-c1ccccc1C(=O)NCCN1CCOCC1	95472481	IVVKDPHMSCSUOL-UHFFFAOYSA-N	316.365	0.033	0	40	DCAB	
O=C([C@H]1C[C@@H]2CCN(C3CCOCC3)C[C@@H]2O1)N1CCOCC1	96043205	TWUXQYQAPAIYGP-IMJJTQAJSA-N	324.421	0.504	0	40	DCAB	
COc1ccccc1N1C(=O)[C@@H]2[C@@H]3C=C[C@](CO)(O3)[C@@H]2C1=O	100175088	BJEVEMRRSNALSU-RSUWNVLCSA-N	301.298	0.501	0	40	DCAB	
CCC[C@H](C)NC(=O)[C@H]1CCCN([C@H](C)C(=O)NC(N)=O)C1	106758664	JGCBMWVWAAZEQD-TUAOUCFPSA-N	312.414	0.587	0	40	DCAB	
Cc1cc(=O)n(CC(=O)N[C@@H]2CC[C@H]3OCCO[C@H]3C2)cn1	244933136	CCWQNFPFSYIRHE-UPJWGTAASA-N	307.350	0.004	0	40	DCAB	
COCCN1C(=O)CO[C@H]2CCN(C(=O)c3cnco3)CC[C@@H]21	257212519	CDURPUWEZKFPDJ-RYUDHWBXSA-N	323.349	0.153	0	40	DCAB	
CN1CCN(CC(=O)N2CCOCC2)C[C@H]1c1ccccc1	257214886	CNWIKDSOISXNTB-INIZCTEOSA-N	303.406	0.834	0	40	DCAB	
Nc1nccnc1[C@@H]1CN(C(=O)c2n[nH]c3c2CCC3)CCO1	257245421	IPKDBVGETIYKLL-NSHDSACASA-N	314.349	0.484	0	40	DCAB	
CNc1cc(C)nc([C@H]2CN(S(=O)(=O)N(C)C)CCO2)c1	257257370	KPIHTYQPZAZGIG-CYBMUJFWSA-N	314.411	0.611	0	40	DCAB	
CCn1nc(C)c(CN2CC[C@H](O)[C@@H](NC(C)=O)CC2)c1C	257327809	XCUSLLDUIPCRGL-HOTGVXAUSA-N	308.426	0.981	0	40	DCAB	
CN1CCN(C(=O)CCOc2ccccc2F)C[C@@H]1C(N)=O	257338979	YZRTVVUUEXJCEQ-GFCCVEGCSA-N	309.341	0.223	0	40	DCAB	
CNc1nccnc1[C@H]1CN(S(=O)(=O)c2cn[nH]c2)CCO1	257344922	ZZGGBTBIPJMDEL-SNVBAGLBSA-N	324.366	0.004	0	40	DCAB	
CC(C)NC(=O)COc1ccc(CN(C)S(C)(=O)=O)cc1	408703637	VHAGGQZDJAZGFH-UHFFFAOYSA-N	314.407	0.981	0	40	DCAB	
Cc1ccc(CN(C[C@@H](O)CO)[C@H]2CCS(=O)(=O)C2)cc1	575422776	WLRRZJBWLXEDEF-LSDHHAIUSA-N	313.419	0.337	0	40	DCAB	
CCCCNC[C@]1(O)CN(C(=O)Cc2ccccc2)CC[C@H]1O	585286515	TXWWWYRVOIXKBC-AEFFLSMTSA-N	320.433	0.943	0	40	DCAB	
COC[C@@H]1Cn2nnc(C)c2CN1C(=O)CCc1cncnc1	1614947611	HWOLWXJINDVXKK-ZDUSSCGKSA-N	316.365	0.367	0	40	DCAB	
CN(C)C(=O)[C@@H]1CO[C@@H]2CCN(C(=O)c3cc[nH]c3)C[C@@H]2C1	2055717918	FUYBQTVSLVOZSX-MELADBBJSA-N	305.378	0.970	0	40	DCAB	
O=C(NCc1nnc2ccccn12)[C@@H]1CC(=O)N(CC2CC2)C1	46318976	UCBIGDMGNRSDST-GFCCVEGCSA-N	313.361	0.604	0	40	DCAB	
COCCOc1ccc(NC(=O)N[C@@H]2CCC[C@H]2C(N)=O)cn1	76069211	KWQYFMMJLSGDNE-VXGBXAGGSA-N	322.365	0.882	0	40	DCAB	
C[S@](=O)CCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1	1726536	WYYDADXMRUQBLF-GOSISDBHSA-N	324.811	0.706	0	40	DCAB	
Cc1cc(C)n(-c2ncc3c(n2)N(CCO)CCOC3=O)n1	533463	IQROGKFRSIENIV-UHFFFAOYSA-N	303.322	0.248	0	40	DCAB	
O=C(O[C@@H]1CCOC1=O)c1cccnc1S[C@H]1CCOC1=O	6012549	CUZYBWCXMIFJOX-ZJUUUORDSA-N	323.326	0.962	0	40	DCAB	
COc1ccccc1N1C[C@H](C(=O)Nc2nc[nH]n2)CC1=O	12406549	CRMLUSIKYMHEAK-SECBINFHSA-N	301.306	0.805	0	40	DCAB	
CCOC[C@@H](O)CN1CCN(C(=O)c2cccc(F)c2)CC1	71881950	YDIIWEPDQZPVLI-HNNXBMFYSA-N	310.369	0.981	0	40	DCAB	
COC(=O)[C@H]1[C@@H]2[C@H]3C4[C@@H]3[C@@H]([C@H]1C(=O)OC)[C@@H]1[C@H]2C41COC(C)=O	104281624	SUWDWUSZOHOUOE-QKHRWMBFSA-N	320.341	0.496	0	40	DCAB	
CCn1c(C)nnc1S(=O)(=O)[C@@H](C)C(=O)N1CCCCC1	108597295	ZMLFJNPTOUPSQF-JTQLQIEISA-N	314.411	0.781	0	40	DCAB	
c1ncn(C[C@@H]2CN(Cc3nc(-c4ccoc4)no3)CCO2)n1	71876620	OFHLKCJGDUZWFQ-LBPRGKRZSA-N	316.321	0.822	0	40	DCAB	
CN(Cc1cnn(C)c1)C(=O)CN1CCC[C@@H]1Cn1cccn1	71875676	LOMDRSMJZBSFER-OAHLLOKOSA-N	316.409	0.740	0	40	DCAB	
CCc1nc(NC(=O)Cn2ccc(=O)n(C)c2=O)sc1C	44702137	NSVVZUHFUBLRNN-UHFFFAOYSA-N	308.363	0.513	0	40	DCAB	
C[C@H]1CN(CC(=O)Nc2ccccc2SCC(N)=O)CCO1	22373561	FMFFUMSUEDHHAX-NSHDSACASA-N	323.418	0.923	0	40	DCAB	
C[C@H](Nc1cccc(OCC(N)=O)c1)C(=O)N1CCOCC1	28354371	MFORNTMHELEOFX-NSHDSACASA-N	307.350	0.210	0	40	DCAB	
CCO[C@H](C)C(=O)N1CCCN(CC(=O)N(CC)CC)CC1	58953000	AWEIRIWIVMJWDF-CQSZACIVSA-N	313.442	0.814	0	40	DCAB	
CC1(C)NC(=O)N(CCN2CCN(Cc3ccco3)CC2)C1=O	45736350	YADSHGKXDYSBHM-UHFFFAOYSA-N	320.393	0.728	0	40	DCAB	
O=C(O)/C=C/Nc1cc(NC(=O)/C=C/C(=O)O)cc(C(=O)O)c1	4081830	CNVPYOXEMHYLAZ-MVJNYCIBSA-N	320.257	0.974	0	40	DCAB	
CC(C)(C)OC(=O)N1CCC2(CC1)c1nnnn1C[C@H]2C(=O)O	91302914	NYLBWDINMQVQOB-VIFPVBQESA-N	323.353	0.656	0	40	DCAB	
CC[C@@H](C(N)=O)N1CCN(CC(=O)N2CCCC[C@H]2C)CC1	69349711	PCQVQHSQEYCIGO-KGLIPLIRSA-N	310.442	0.269	0	40	DCAB	
CC(C)OCCC(=O)N[C@H]1CS(=O)(=O)C[C@H]1N1CCCC1	69481974	GNBVQNGCAGYZLE-QWHCGFSZSA-N	318.439	0.179	0	40	DCAB	
COCCN1CCN(C[C@@H](O)CN2CCC(C)CC2)C[C@H]1C	69706665	HESXALZYLKHVQY-SJORKVTESA-N	313.486	0.732	0	40	DCAB	
O=C(c1cnccn1)N1CCN(C[C@H](O)c2ccccc2)CC1	69775608	MIYXEZXXYWIHRE-INIZCTEOSA-N	312.373	0.968	0	40	DCAB	
CN1C[C@@H](NC(=O)N2CCC[C@H](Cc3nccn3C)C2)CC1=O	95424944	LXMKEDLGRWSKNS-OLZOCXBDSA-N	319.409	0.615	0	40	DCAB	
CC(=O)Nc1cc2c(cc1N1CCN(C)CC1)n(C)c(=O)n2C	408530071	INSVLYWEQPEVDC-UHFFFAOYSA-N	317.393	0.587	0	40	DCAB	
CNC(=O)[C@@H]1CCCCN1S(=O)(=O)c1c[nH]c2ncccc12	172179294	PSLBPTLVZJVZFU-NSHDSACASA-N	322.390	0.852	0	40	DCAB	
Cc1ccccc1NC(=O)CN1C(=O)C(=O)N(C2CC2)C1=O	32689089	CMLSHSVTCIRMSN-UHFFFAOYSA-N	301.302	0.887	0	40	DCAB	
CN1CCC[C@@H](CNC(=O)N2CCN(Cc3ccon3)CC2)C1	74161937	JQCCSLJKVNWANK-AWEZNQCLSA-N	321.425	0.844	0	40	DCAB	
O=C(Cn1ncc2ccccc2c1=O)NCc1nnc2n1CCC2	32769297	OLLXKJFNUZEKCR-UHFFFAOYSA-N	324.344	0.251	0	40	DCAB	
CCN1CCN([C@H]2CCN(C(=O)[C@@H](N)c3ccccc3)C2)CC1	195554220	ADFRPVMCGVUQIV-IRXDYDNUSA-N	316.449	0.925	0	40	DCAB	
O=C(NCCn1cnc2sccc2c1=O)c1cc[nH]c(=O)c1	225810473	ZVMPPMKPUOVOAJ-UHFFFAOYSA-N	316.342	0.576	0	40	DCAB	
COCCNC(=O)[C@@H](c1ccccc1)N(C)S(C)(=O)=O	225199430	VSNQWZODIGBENQ-GFCCVEGCSA-N	300.380	0.382	0	40	DCAB	
CCOCC(=O)N1CC[C@H]2CO[C@H](CNc3ncccn3)[C@H]2C1	96185540	GEXWVAMNLJKMBG-MELADBBJSA-N	320.393	0.789	0	40	DCAB	
COCC(=O)N1CCC2(CC1)C[C@@H](N1CCN(C)CC1)CO2	96074156	QLTSFFLHZVBBLI-CQSZACIVSA-N	311.426	0.030	0	40	DCAB	
CC(=O)N1CCN(Cc2cccc(C)n2)[C@H](C(=O)N(C)C)C1	257231319	GGDWEARDGNWCTI-HNNXBMFYSA-N	304.394	0.511	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)cc1	257222834	DUVPXFVOUVLGPH-HUUCEWRRSA-N	310.419	0.825	0	40	DCAB	
NC(=O)[C@H]1CN(Cc2nccs2)CCN(C2CCOCC2)C1	257211180	BXTZPCAATAKWMO-LBPRGKRZSA-N	324.450	0.541	0	40	DCAB	
CNC(=O)[C@@]1(C)CN(C(=O)CCc2cnn(C)c2C)CCO1	257243394	IGTQCOCAHPPOHY-OAHLLOKOSA-N	308.382	0.025	0	40	DCAB	
CN(C)S(=O)(=O)N1CCC[C@@H]1c1nccnc1-c1ncc[nH]1	257317410	VJQDHEBZCMYXGV-SNVBAGLBSA-N	322.394	0.810	0	40	DCAB	
CS(=O)(=O)NCC(=O)N1CCC[C@@H]1CCc1ccncc1	257214874	CNVGJFNGOBGVRB-CYBMUJFWSA-N	311.407	0.554	0	40	DCAB	
Cc1c(F)cccc1S(=O)(=O)N1CCOC[C@H]1C(=O)O	275085520	JKKVNOKOSBGULO-JTQLQIEISA-N	303.311	0.608	0	40	DCAB	
CCn1cc2c(n1)[C@@H](COC)CN(C(=O)Cc1ccn(C)n1)C2	585111025	SEJURZPSFYYIDY-CYBMUJFWSA-N	317.393	0.951	0	40	DCAB	
Cc1ccc(CCNC(=O)N[C@H]2CC(=O)N(C3CC3)C2)cn1	89652222	QBMITJGCNCNWGV-ZDUSSCGKSA-N	302.378	0.995	0	40	DCAB	
CCNC(=O)N1C[C@@H]2CN(c3ncnc4c3ncn4C)C[C@H]2C1	1888869959	UTNGGIORILFYBZ-QWRGUYRKSA-N	315.381	0.461	0	40	DCAB	
NCC(=O)NCC(=O)NCCc1ccc(Cl)cc1Cl	37623285	AITBORVYNAIQHN-UHFFFAOYSA-N	304.177	0.727	0	40	DCAB	
O=C(O)[C@@H](CNS(=O)(=O)CC1CCC1)C1CCOCC1	566557009	MSBFBPYRMHLVQT-LBPRGKRZSA-N	305.396	0.833	0	40	DCAB	
Cc1cc(C)nc(N2CCO[C@@]3(CO[C@H](C(=O)N(C)C)C3)C2)n1	1565543410	QVWPWSJERDZBKY-XJKSGUPXSA-N	320.393	0.546	0	40	DCAB	
O=C(N1CC2(CCN(S(=O)(=O)C3CC3)C2)C1)C1(F)CCC1	1565556034	VCSOMQFFRCZWEP-UHFFFAOYSA-N	316.398	0.905	0	40	DCAB	
CCOCc1cncc2c1CCN(C(=O)c1ncn(C)n1)C2	1565551236	BLMCWQGCGNQWFO-UHFFFAOYSA-N	301.350	0.945	0	40	DCAB	
CCOC(=O)C1=NN[C@@H]2C(=O)N(c3ccccc3F)C(=O)[C@@H]12	100061349	IUVQLEITIGXDTB-ZJUUUORDSA-N	305.265	0.206	0	40	DCAB	
Cc1cccc(OCCNC(=O)N[C@H]2CCS(=O)(=O)C2)c1	31034947	YUWWNAXFOGQFIO-LBPRGKRZSA-N	312.391	0.860	0	40	DCAB	
Cc1nnc(COC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)o1	102591611	AIMCLFJSQXGWPU-AOOOYVTPSA-N	307.306	0.596	0	40	DCAB	
C[C@H]1O[C@@H](Nc2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	4092568	HWRAWYGCOWASEC-OVBJLEGISA-N	323.267	0.825	0	40	DCAB	
Cc1cc2[nH]c(=S)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2cc1C	4830502	FGFPISQFVBBAPC-UMSGYPCISA-N	310.375	0.927	0	40	DCAB	
CC(C)NS(=O)(=O)c1ccc(CCC(=O)NCCO)cc1	6327835	FEZJHUCBEXXEKY-UHFFFAOYSA-N	314.407	0.414	0	40	DCAB	
CCOC(=O)C(=O)Nc1cc(C)nn1-c1nc(C)c(C)c(=O)[nH]1	7420804	KIHQYMFINAHCJC-UHFFFAOYSA-N	319.321	0.382	0	40	DCAB	
CC[C@@H](NC[C@H](O)COc1ccc(N(C)C(C)=O)cc1)C(=O)O	8844664	GHIHXUIYQZCLDY-DZGCQCFKSA-N	324.377	0.862	0	40	DCAB	
CC(C)c1cc(NC(=O)COC(=O)c2nccnc2N)on1	10141612	JNHMJBSXCOFOSO-UHFFFAOYSA-N	305.294	0.966	0	40	DCAB	
CCOCCCNC(=O)Cn1nc(-c2ccco2)cc(N)c1=O	12146671	OPHIPRIBHAZPAJ-UHFFFAOYSA-N	320.349	0.628	0	40	DCAB	
O=C(OCC(=O)N1CCCC1=O)c1cc(=O)[nH]c2ccccc12	16050782	UYYIVCAGYZBKII-UHFFFAOYSA-N	314.297	0.834	0	40	DCAB	
COC(=O)C[C@@H]1CN=C(N2CCc3ccccc3C2)NC1=O	19819359	ZNLNDAFLMSQVBV-CYBMUJFWSA-N	301.346	0.710	0	40	DCAB	
CCn1cccc(-c2nnc(SCC(=O)NC)n2C)c1=O	23136376	AZTKIEKCVMJXMP-UHFFFAOYSA-N	307.379	0.502	0	40	DCAB	
CCOC(=O)C1CCN([C@@H](C)C(=O)NC(=O)NC2CC2)CC1	27342865	WHHCOXWZKLQYLT-JTQLQIEISA-N	311.382	0.638	0	40	DCAB	
O=C1C[C@]2(CCc3ccccc32)C(=O)N1CCN1CCOCC1	31793470	YITBMJIMVSQZOO-SFHVURJKSA-N	314.385	0.962	0	40	DCAB	
CC(C)c1noc([C@H]2CCCN(C(=O)Cn3cnnn3)C2)n1	40714775	HDGVBBSBBHPWSV-JTQLQIEISA-N	305.342	0.586	0	40	DCAB	
CC(=O)N1CCC(NC(=O)NCCNc2ncccn2)CC1	43880287	MKUBWPFWRNBFGL-UHFFFAOYSA-N	306.370	0.199	0	40	DCAB	
CNC(=O)c1ccc(N2CCN(C[C@H]3CCCO3)CC2)nc1	44907897	ZFBHULSQNNDFRS-CQSZACIVSA-N	304.394	0.742	0	40	DCAB	
O=C1c2cnc(N3CCCC3)nc2CN1[C@@H]1CCS(=O)(=O)C1	46088874	GUSIQLLGQASRHS-SNVBAGLBSA-N	322.390	0.220	0	40	DCAB	
COc1ccc(NC(=O)Cn2c(N)nc(C)cc2=O)cc1OC	49410839	GROUNMOAUUXSCF-UHFFFAOYSA-N	318.333	0.790	0	40	DCAB	
COCCOc1ccc(S(=O)(=O)N2CC[C@H](N)C2)cc1	50241773	BPCUHHBDVBFGDR-NSHDSACASA-N	300.380	0.434	0	40	DCAB	
CCc1cc(NC[C@H](O)CN2CCCCC2)n2ncnc2n1	52131510	DPZWMTXASZIEMR-ZDUSSCGKSA-N	304.398	0.945	0	40	DCAB	
CNS(=O)(=O)c1ccccc1N1CCN(C(=O)C2CC2)CC1	57735344	QNZQGVGHHWFYEH-UHFFFAOYSA-N	323.418	0.653	0	40	DCAB	
CN(CC(=O)NC1CC1)C(=O)CNC(=O)OCc1ccccc1	58289947	QUMZXIQBCTYBMY-UHFFFAOYSA-N	319.361	0.650	0	40	DCAB	in-vitro
COc1ccc(CCC(=O)NCCN2CCN(C)CC2)cc1	65520557	CKWAQTTYESDPNJ-UHFFFAOYSA-N	305.422	0.991	0	40	DCAB	
CN(C)CCOc1cccc(CNC(=O)[C@@H]2CC(=O)N(C)C2)c1	65552662	GCZNQIRODKTPMO-CQSZACIVSA-N	319.405	0.722	0	40	DCAB	
C[C@@H](C(=O)NC[C@H]1CCCO1)N1C(=O)NC2(CCCC2)C1=O	66313296	MQUVZRZZLWGBGO-WDEREUQCSA-N	309.366	0.535	0	40	DCAB	
O=C(CCN1CCc2c(ncn2C2CC2)C1)N1CCOCC1	69451849	MMQRYXFHIVAHIL-UHFFFAOYSA-N	304.394	0.825	0	40	DCAB	
C[C@H]1Oc2ccccc2N(CCC(=O)Nc2nnn[nH]2)C1=O	69535180	XLGNYNLUIJROFN-MRVPVSSYSA-N	302.294	0.342	0	40	DCAB	
Cc1cc(C)n(-c2cncc(N3CCN(CCO)CC3)n2)n1	69951196	YKLJRUNWFUTPRK-UHFFFAOYSA-N	302.382	0.393	0	40	DCAB	
C[C@@H]1CN(C[C@H](O)Cn2cnc3sccc3c2=O)C[C@@H](C)O1	71825079	GSTXRNABKYSWEI-UTUOFQBUSA-N	323.418	0.928	0	40	DCAB	
CCN1C(=O)c2ccc(C(=O)N[C@@H]3C[C@H]3C)cc2S1(=O)=O	72094990	ZYMORFICCZODQH-LDYMZIIASA-N	308.359	0.989	0	40	DCAB	
O=C(CNCCn1cccn1)N1CCN(c2ccccn2)CC1	72267800	YDJIJICQIBYNLF-UHFFFAOYSA-N	314.393	0.217	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCC(Cc3ncccn3)CC2)c1	72364550	TWYHRSPLZRTPLO-UHFFFAOYSA-N	321.406	0.854	0	40	DCAB	
CS(=O)(=O)N1CC[C@](O)(CN2CCc3ccccc3C2)C1	72369226	AQFGTKUWFUWCPB-HNNXBMFYSA-N	310.419	0.441	0	40	DCAB	
O=C1CCSC[C@@H](C(=O)Nc2ccc(-n3cnnn3)cc2)N1	75171034	HEZUDXGYRFYOPJ-NSHDSACASA-N	318.362	0.223	0	40	DCAB	
Cn1cnc(S(=O)(=O)NC[C@](O)(c2ccco2)C2CC2)c1	96098345	UGPMBIGPJUMUIQ-CYBMUJFWSA-N	311.363	0.589	0	40	DCAB	
O=C(CCc1nnc2ccccn2c1=O)NCC1CCOCC1	96223332	PCTYFNANOUUNBB-UHFFFAOYSA-N	316.361	0.565	0	40	DCAB	
CCc1nnsc1C(=O)N[C@@H]1CCc2nnc(CC)n2C1	97198161	PKSAJSPTFLSLIK-MRVPVSSYSA-N	306.395	0.999	0	40	DCAB	
COc1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)c1	100230242	YOOUOWNQQMTESH-WFGGJUAMSA-N	301.298	0.501	0	40	DCAB	
O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)NC[C@@H]1CCCO1	103035169	TXJCYEIIJFAOEZ-YNEHKIRRSA-N	308.378	0.847	0	40	DCAB	
Cn1cc(/C=c2/s/c(=C\C(=O)c3ccncc3)[nH]c2=O)cn1	104548266	JGWGACKOZNHWDG-JFCLYLFASA-N	312.354	0.057	0	40	DCAB	
C[C@@H]1CN([C@H](C)CNC(=O)Cn2ccccc2=O)C[C@@H](C)O1	106056168	BGYWMPQCKDNNIW-MGPQQGTHSA-N	307.394	0.462	0	40	DCAB	
Cc1cc(C)n(CCN2CCC[C@H]([C@]3(C)NC(=O)NC3=O)C2)n1	107059300	CAJANTPIEWSKSO-BBRMVZONSA-N	319.409	0.810	0	40	DCAB	
O=C1CO[C@H]2CN(C(=O)c3ccc4c(c3)CCCC4)C[C@@H]2N1	257211714	CABHBZVLAUGQJE-GJZGRUSLSA-N	300.358	0.905	0	40	DCAB	
Cc1cc([C@H]2CN(S(=O)(=O)N(C)C)CCO2)nc(C)n1	257282637	OUPBIDMUUNYJCA-GFCCVEGCSA-N	300.384	0.273	0	40	DCAB	
CCc1c(C(=O)NC[C@@H]2C[C@@H](c3nc[nH]n3)C[C@@H]2O)ccn1C	527559255	OQBGAECPXNDNME-SUNKGSAMSA-N	317.393	0.990	0	40	DCAB	
CCNS(=O)(=O)[C@H]1CCN([C@H](C(=O)O)c2ccccc2)C1	565837458	DKIWUMCDNYNROT-STQMWFEESA-N	312.391	0.826	0	40	DCAB	
Cc1ccc(CN(CC(=O)O)[C@H]2CS(=O)(=O)C[C@H]2O)cc1	575419956	BOGJLVYZHQZHOV-QWHCGFSZSA-N	313.375	0.040	0	40	DCAB	
CC(C)NC(=O)[C@@H]1CN(C(=O)Cc2ccccn2)[C@H]2CCO[C@H]21	585109028	ORBDPSDNLOOMNT-YCPHGPKFSA-N	317.389	0.765	0	40	DCAB	
CS(=O)(=O)NCC[C@@H]1CN(CC2CCC2)Cc2ccnn21	585112569	TUOCQSMKDHXRHD-CQSZACIVSA-N	312.439	0.979	0	40	DCAB	
O=C(OCc1ccccc1)N1CC[C@H]2NCCS(=O)(=O)[C@@H]2C1	585670834	QEGFXBBLBIHMGP-ZIAGYGMSSA-N	324.402	0.784	0	40	DCAB	
Cn1cc(S(=O)(=O)N2CC(COc3cccnc3)C2)cn1	1776001968	WAZQBWMYVCPBBX-UHFFFAOYSA-N	308.363	0.515	0	40	DCAB	
CCN=c1nc(N2CCN([C@@H]3CCCC[C@H]3O)CC2)cc[nH]1	2087122754	QJJCDDSEVHGMGK-ZIAGYGMSSA-N	305.426	0.756	0	40	DCAB	
NC(=O)[C@@H]1CC(C(=O)N2CCSCC2)=NN1c1ccccc1	53818568	FURKPOGJTPQARA-ZDUSSCGKSA-N	318.402	0.682	0	40	DCAB	
CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)O)ccc21	2928298	AUTZTZHBEWMTCY-UHFFFAOYSA-N	312.347	0.349	0	40	DCAB	
CCN1CCN([C@@H](C)CNC(=O)Nc2cc(C)nn2C)CC1	43432486	NNFVTGRCAUSPEK-ZDUSSCGKSA-N	308.430	0.876	0	40	DCAB	
C[C@@H]1CN(C)C[C@H]1NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2	107058937	SYWQYRYUWNNCBH-QMTHXVAHSA-N	323.418	0.800	0	40	DCAB	
CCOC(=O)/C(C(N)=S)=C1/NN=C([C@H](O)c2ccccc2)O1	108775378	KNTSJNFQWBXKAS-WJEYQPDNSA-N	321.358	0.714	0	40	DCAB	
O=C(NCCc1nnc2ccccn12)N[C@@H]1CCCCNC1=O	43882132	NFDVMLPZSZYPBR-LLVKDONJSA-N	316.365	0.240	0	40	DCAB	
O=C(N[C@H]1CCN(C2CC2)C1)C1CCN(C(=O)C2CC2)CC1	58160897	YQOJRBMWQKNUQN-AWEZNQCLSA-N	305.422	0.988	0	40	DCAB	
Cc1csc(=O)n1CC(=O)N1CCN(c2cnccn2)CC1	11544819	XLSVODSQZMSIFT-UHFFFAOYSA-N	319.390	0.357	0	40	DCAB	
Cc1nnc(SCCN2C(=O)c3ccccc3C2=O)n1N	3486443	YOWOMWYKQIUHCM-UHFFFAOYSA-N	303.347	0.689	0	40	DCAB	
CCOc1ccc(S(=O)(=O)NC(=O)[C@H](C)NC(C)=O)cc1	69525038	YYBJSMWRLGBNMV-VIFPVBQESA-N	314.363	0.415	0	40	DCAB	
Cc1cc(C)c(S(=O)(=O)N2CCN(CCO)CC2)cc1C	12998502	FQSGPIMMKBVIHA-UHFFFAOYSA-N	312.435	0.910	0	40	DCAB	
CCn1c(SC[C@@H]2CCOCO2)nnc1N1CCOCC1	69770581	LEXPGUJHKRTXGJ-NSHDSACASA-N	314.411	0.990	0	40	DCAB	
COCCCNC(=O)CN1CCC[C@@H]1[C@H]1CCCN1C(C)=O	69705836	XVNVWOKZAYTFST-HUUCEWRRSA-N	311.426	0.614	0	40	DCAB	
CC(C)Nc1nc(NC(C)C)nc(N(C#N)CC(=O)N(C)C)n1	26951738	DKSNMSSSQXZRSD-UHFFFAOYSA-N	320.401	0.888	0	40	DCAB	
O=C(CC[C@@H]1NC(=O)NC1=O)NCc1cc2c(s1)CCC2	97985735	BRRLYUNWYTZQHH-JTQLQIEISA-N	307.375	0.841	0	40	DCAB	
O=C(NC[C@H]1CCC[C@]12NC(=O)NC2=O)NC1CCCCC1	89818444	IWSTXNNTAFVAPC-BMIGLBTASA-N	308.382	0.997	0	40	DCAB	
Cc1cc(C(=O)N2CCN(CCO)CC2)c2c(C)noc2n1	75572212	VASCSFYZUXPHKO-UHFFFAOYSA-N	304.350	0.590	0	40	DCAB	
CNC(=O)[C@H]1CO[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]21	96219104	PTGHKHWXOLPMFG-HZSPNIEDSA-N	324.402	0.377	0	40	DCAB	
CCc1n[nH]c(=O)c(CNS(=O)(=O)CC(C)C)c1CC	96475341	CBRYIRQLSKZBSJ-UHFFFAOYSA-N	301.412	0.970	0	40	DCAB	
CCS(=O)(=O)N1CC[C@]2(CC(=O)N(c3ccccn3)C2)C1	96239175	UKGXZBXRTIZGPN-AWEZNQCLSA-N	309.391	0.860	0	40	DCAB	
CS(=O)(=O)[C@H](CO)[C@@H](N)c1ccc(Br)cc1	96525023	OEWNLUBTFSTNMH-ZJUUUORDSA-N	308.197	0.854	0	40	DCAB	
O=C(N[C@@H]1CN(C2CCCCCC2)C[C@H]1O)c1cnccn1	257332986	XZOCAZURJHJIIH-HUUCEWRRSA-N	304.394	0.974	0	40	DCAB	
O=C(O)[C@@H](CCO)NS(=O)(=O)c1ccc(C(F)F)cc1	287214866	MSFBISPCLVGUCH-SECBINFHSA-N	309.290	0.738	0	40	DCAB	
O=S1(=O)C=C[C@H](NS(=O)(=O)c2cccc3cccnc23)C1	575424450	AINCJGKWWFCYQC-NSHDSACASA-N	324.383	0.824	0	40	DCAB	
Cc1nn(C[C@H](O)CN2CCOCC2)c(=O)c2ccccc12	42755870	ZFGTUUIAGSZCAR-CYBMUJFWSA-N	303.362	0.398	0	40	DCAB	
C[C@@H]1C(=O)NCCN1C(=O)CN1C(=O)CSc2ccccc21	65587031	HZJWUCIWOYXFFT-SNVBAGLBSA-N	319.386	0.472	0	40	DCAB	
C[C@@H](CNS(=O)(=O)N1CCOCC1)N(C)c1ccccc1	44936215	GBBZYTQHZPZJSX-ZDUSSCGKSA-N	313.423	0.678	0	40	DCAB	
CN1C[C@H](C(=O)N2CCC(Oc3cccnn3)CC2)CC1=O	96119357	SGYJZAHWBPOBBM-LLVKDONJSA-N	304.350	0.325	0	40	DCAB	
C[C@@H]1CC(=O)NN1Cc1nnc2n(C)c(=O)c3ccccc3n12	12597532	KBLSKLFZCPRDKY-SECBINFHSA-N	312.333	0.207	0	40	DCAB	
CN(C)c1nc(N)nc(OCCNC(=O)Nc2ccccc2)n1	16887229	DWYWONONUMIAPK-UHFFFAOYSA-N	317.353	0.720	0	40	DCAB	
CO[C@@H]1COC[C@@H](CNCc2cccn2-c2ccccn2)[C@@H]1O	643585661	WKWDMRFGLHPKRF-UNEWFSDZSA-N	317.389	0.984	0	40	DCAB	
CCOc1ccc(S(=O)(=O)NC[C@@]2(O)CCOC2)cc1F	575415695	QMZSQJXKARKFNP-ZDUSSCGKSA-N	319.354	0.654	0	40	DCAB	
COc1cc(OC)nc(N2CCOC[C@@]3(CC(=O)N(C)C3)C2)n1	1615103491	VPFQRGMOWUMTEV-OAHLLOKOSA-N	322.365	0.179	0	40	DCAB	
O=C([C@@H]1CN(Cc2cncs2)CCO1)N1CCSCC1	2086847973	JHDNNOBRFFLFMH-LBPRGKRZSA-N	313.448	0.919	0	40	DCAB	
COc1cccc(S(=O)(=O)NCCCn2ncccc2=O)c1	38517404	HJNWPSSXHOGVQT-UHFFFAOYSA-N	323.374	0.621	0	40	DCAB	
CN1c2cc(F)c(NS(C)(=O)=O)cc2N(C)S1(=O)=O	575611613	GWYNWTJNHUQYCD-UHFFFAOYSA-N	309.344	0.328	0	40	DCAB	
NS(=O)(=O)c1ccc(NC(=O)c2cc3n(n2)CCCO3)cc1	90583660	YYUZHQVBOQVCMY-UHFFFAOYSA-N	322.346	0.565	0	40	DCAB	
CCc1nnc(NC(=O)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)s1	102287693	QKRGVNWCLXBALZ-DTORHVGOSA-N	320.374	0.990	0	40	DCAB	
O=C(NCCNC(=O)[C@@H]1CCCNC1=O)c1ccc(Cl)cc1	2450164	SOCKAZVPAIAPEI-GFCCVEGCSA-N	323.780	0.712	0	40	DCAB	
COC(=O)CNC(=O)COC(=O)c1ccc(Br)o1	3379236	VTUDSMCSRBGVRV-UHFFFAOYSA-N	320.095	0.488	0	40	DCAB	
CCC(C)(C)n1nnnc1CN1CCC(NC(=O)COC)CC1	4910233	NXTFFJKIUQNBBM-UHFFFAOYSA-N	324.429	0.545	0	40	DCAB	
CCCN(C(=O)CSc1ncn[nH]1)[C@@H]1CCS(=O)(=O)C1	7778146	AMAWCLRXLPEJCP-SECBINFHSA-N	318.424	0.323	0	40	DCAB	
CC(C)C[C@@H](NC(=O)[C@@H](O)[C@@H](N)Cc1ccccc1)C(=O)O	11592554	VGGGPCQERPFHOB-MJBXVCDLSA-N	308.378	0.533	0	40	DCAB	
O=c1[nH]c(N2CCOCC2)nc2c1CN(C1CCCC1)CC2	12113727	UTAGRMYGZRJRKP-UHFFFAOYSA-N	304.394	0.907	0	40	DCAB	
O=C(NCCCN1CCCC1=O)C(=O)Nc1ccnc(Cl)c1	12321397	OYFYIRVRAKUZDT-UHFFFAOYSA-N	324.768	0.802	0	40	DCAB	
O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]2C1=O)C31CC1)c1cccnc1	13139050	YGHPXWCLUHMOKS-MPZDIEGVSA-N	309.325	0.924	0	40	DCAB	
C[C@H]1CC(=O)n2c(s/c(=C/c3ccc4c(c3)OCO4)c2=O)=N1	16608411	PLMBJFGIZSLEDQ-UGZWPXFQSA-N	316.338	0.519	0	40	DCAB	
CN(C)C(=O)[C@H]1CNC[C@@H]1c1ccnc(N2CCCCC2)n1	19581380	RMISXAUOWOOVDF-STQMWFEESA-N	303.410	0.858	0	40	DCAB	
COc1ccc(OC[C@H](O)CN2CCC(C(N)=O)CC2)cc1	21473932	ITDADNMFWNSILP-CYBMUJFWSA-N	308.378	0.632	0	40	DCAB	
C[C@@H](C(=O)N1CCN(Cc2ccccn2)CC1)S(C)(=O)=O	40540255	XCPLZKWVBBYKEJ-LBPRGKRZSA-N	311.407	0.159	0	40	DCAB	
COc1cc(C(=O)N2CCSCC2)ccc1OCC(N)=O	40542208	MEWUMQDWLHKLAJ-UHFFFAOYSA-N	310.375	0.748	0	40	DCAB	
Cc1cnc(C(=O)Nc2ccc(CS(N)(=O)=O)cc2)cn1	44067360	CQEQWYGFJQCIMD-UHFFFAOYSA-N	306.347	0.826	0	40	DCAB	
COC(=O)[C@H]1[C@@H]2[C@H]3C4[C@H]3[C@@H]([C@H]1C(=O)OC)[C@@H]1[C@H]2C41COC(C)=O	45070303	SUWDWUSZOHOUOE-BRGLIHNPSA-N	320.341	0.496	0	40	DCAB	
NC(=O)CN1CCN(C(=O)c2ccc(-n3cccn3)cc2)CC1	47616166	VYRBFESESQMPQF-UHFFFAOYSA-N	313.361	0.115	0	40	DCAB	
CNC(=O)CN1CCC(NC(=O)N[C@@H](C)Cc2ccco2)CC1	48300430	ZZPPROYHBWKVRW-LBPRGKRZSA-N	322.409	0.720	0	40	DCAB	
CN(C)C(=O)CCNC(=O)c1cccc(N2CCNC2=O)c1	58200776	YRPQRNKSPMYAHE-UHFFFAOYSA-N	304.350	0.424	0	40	DCAB	
Cc1nn(C)c(N2CCOCC2)c1CN[C@@H](C)Cn1ccnc1	65474808	JTWXLXPHEORLIN-ZDUSSCGKSA-N	318.425	0.940	0	40	DCAB	
Cc1cnn(C[C@H]2CN(CCCN3CCCC3=O)CCO2)c1	69452072	ICECHNXBNZIAKL-OAHLLOKOSA-N	306.410	0.905	0	40	DCAB	
CCN1N=C(C(=O)N2CCC[C@H](n3cncn3)C2)CCC1=O	72271468	WOAFDOKKNHTQDV-NSHDSACASA-N	304.354	0.440	0	40	DCAB	
COCCNC(=O)CN(C)CC(=O)Nc1cccnc1Cl	72296405	WPKITVOCMWQWIQ-UHFFFAOYSA-N	314.773	0.368	0	40	DCAB	
C[C@@H](NS(C)(=O)=O)C(=O)N1CCC[C@@H](c2ccn[nH]2)C1	72313343	XFFRJBWLQGUSNV-NXEZZACHSA-N	300.384	0.053	0	40	DCAB	
CC(=O)N1CCC(c2cnc(N3CCN(C)CC3)cn2)CC1	72364709	HXNITRCLQHEGOZ-UHFFFAOYSA-N	303.410	0.954	0	40	DCAB	
C[C@]1(C(N)=O)CN(Cc2ccnc(N3CCCC3)n2)CCO1	72378237	FCPIROKINXYKPZ-OAHLLOKOSA-N	305.382	0.153	0	40	DCAB	
O=C(CN1CCC[C@@H]1c1noc(C2CC2)n1)N1CCOCC1	76047643	DJSSQKGNQWBYPM-GFCCVEGCSA-N	306.366	0.943	0	40	DCAB	
Cc1cc(NC(=O)[C@@H]2CCCO2)n([C@H]2CCS(=O)(=O)C2)n1	84101978	LMVPPCAJZQLUEH-QWRGUYRKSA-N	313.379	0.669	0	40	DCAB	
CS(=O)(=O)NCc1cn2c(n1)CN(Cc1ccco1)CC2	96197394	WUYKOPMBWMNBGV-UHFFFAOYSA-N	310.379	0.541	0	40	DCAB	
COc1cc(N2C[C@@H]3COC[C@]3(CC(=O)N(C)C)C2)ncn1	96207013	AUUIBGSORZHNPC-ABAIWWIYSA-N	306.366	0.416	0	40	DCAB	
COc1ccc([C@]2(CS(C)(=O)=O)OC[C@H](CO)O2)cc1	96531752	JUYRJTSEARQSJY-QWHCGFSZSA-N	302.348	0.300	0	40	DCAB	
C1CN(C[C@@H]2CC[C@@]3(COCCN(CC4CC4)C3)O2)CCO1	107739708	IFRHBCQUXJFFCV-DLBZAZTESA-N	310.438	0.979	0	40	DCAB	
CN(C)CCN1CCO[C@H]2CCN(C(=O)c3cc[nH]n3)CC[C@H]21	247946949	BCMPYLDEQWLUQO-CABCVRRESA-N	321.425	0.277	0	40	DCAB	
O=C(Cc1cccs1)N1CC[C@@](O)(CN2CCOCC2)C1	257203344	APOXBHSWFMCVBO-OAHLLOKOSA-N	310.419	0.586	0	40	DCAB	
CNC(=O)[C@@H]1CN(C)CCN1C(=O)Cc1ccccc1OC	257255567	KHYZZVHRBLNCSL-ZDUSSCGKSA-N	305.378	0.126	0	40	DCAB	
CCOc1ccccc1CN1C[C@@H](O)[C@H](NS(C)(=O)=O)C1	257336105	YNFFFPWKPQYUOK-CHWSQXEVSA-N	314.407	0.180	0	40	DCAB	
O=C([C@H]1CCOC1)N1CC2(C[C@@H](Oc3cnccn3)CCO2)C1	575405025	QGLLQWPJFRHZSG-STQMWFEESA-N	319.361	0.652	0	40	DCAB	
CN1C[C@@H](COCC2CC2)CC12CN(C(=O)C1CC(O)C1)C2	585093814	HKMGFFUXUATEAR-NFOMZHRRSA-N	308.422	0.717	0	40	DCAB	
CNC(=O)C[C@]1(COC)CCCN1C(=O)c1n[nH]c2c1CCC2	585278130	QUKAHRDLKXSEAS-INIZCTEOSA-N	320.393	0.656	0	40	DCAB	
O=C(NC[C@@]12CNC[C@]1(C(F)(F)F)C2)N1CCC(CO)CC1	1551573058	ZUTATISLZBIVQI-CHWSQXEVSA-N	321.343	0.942	0	40	DCAB	
Cn1cnc(C(=O)N2C[C@H]3CCN(CC4CC4)C(=O)[C@H]3C2)n1	1565550232	VDNDLLNJRKTEGE-NEPJUHHUSA-N	303.366	0.146	0	40	DCAB	
COC1(CNC(=O)c2ccco2)CCN(S(C)(=O)=O)CC1	1889149391	IKVWFJIWGYNHJX-UHFFFAOYSA-N	316.379	0.450	0	40	DCAB	
Cc1cc(NC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)n(C)n1	41830018	WYMYKICVXXSYDX-SNVBAGLBSA-N	300.384	0.339	0	40	DCAB	
O=C(NCCCN1CCOCC1)[C@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)O	6731379	AJKNOOFLFCMNDP-RFQIPJPRSA-N	310.394	0.572	0	40	DCAB	
NC(=O)c1ccsc1NC(=O)CSc1nc(N)cc(N)n1	8711041	JZCFNTOWNMMKGH-UHFFFAOYSA-N	324.391	0.532	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)c2cnn(C)c2)cc1	26670421	FXLPTCPAFYPXOD-UHFFFAOYSA-N	322.390	0.437	0	40	DCAB	
CCCn1nc(C(=O)N[C@@]2(C(=O)O)CCSC2)ccc1=O	43509231	UICCENPHFNLYHC-ZDUSSCGKSA-N	311.363	0.343	0	40	DCAB	
COc1cccc(CCC(=O)NC2CCN(CC(N)=O)CC2)c1	25539653	KFQUAOWFEIUWLS-UHFFFAOYSA-N	319.405	0.694	0	40	DCAB	
CC(=O)N[C@H](C(=O)NCCC(=O)Nc1ccccn1)C(C)C	44936518	GDUYZVXHUWDQCA-AWEZNQCLSA-N	306.366	0.687	0	40	DCAB	
COC(=O)[C@H]1OCC12CN(S(=O)(=O)c1ccc(C)cc1)C2	110915275	RLJQJHJDDZJUDX-GFCCVEGCSA-N	311.359	0.558	0	40	DCAB	
CN(C(=O)[C@@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2)[C@@H]1CCS(=O)(=O)C1	100838738	XGVURVQFZYSRLN-SVNGYHJRSA-N	313.375	0.155	0	40	DCAB	
Cc1cc(Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)on1	36879888	OFKJXKPDRHMLLN-UHFFFAOYSA-N	323.374	0.978	0	40	DCAB	
NS(=O)(=O)c1ccc(CCNC(=O)c2cnccn2)cc1	3491214	JCSORBVXXHXKGQ-UHFFFAOYSA-N	306.347	0.097	0	40	DCAB	in-vitro
C[C@H]1CCCCN1S(=O)(=O)N1CCC(CC(N)=O)CC1	48670960	KAIHTUXQCWXJTB-NSHDSACASA-N	303.428	0.693	0	40	DCAB	
O=c1[nH]c2ccccc2c(=O)n1NC(=S)NCc1ccco1	6315954	ARLPOLMPYUJXNW-UHFFFAOYSA-N	316.342	0.901	0	40	DCAB	
Cn1c2c(c(=O)[nH]c1=O)[C@H](c1ccccc1)C1=C(COC1=O)N2	4495909	LDRPHFMYAJCBFM-SNVBAGLBSA-N	311.297	0.442	0	40	DCAB	
Cn1cccc1[C@H]1COCCN1C(=O)CN1CCCCC1=O	97144022	MXEMAIGFJBBKDB-CQSZACIVSA-N	305.378	0.938	0	40	DCAB	
COCCN1C(=O)CO[C@H]2CN(Cc3ccccc3OC)C[C@H]21	67897288	YIKXVUVYYVNIIT-ZBFHGGJFSA-N	320.389	0.753	0	40	DCAB	biogenic,in-vitro
COc1ccc(C(=O)OCC(=O)NC[C@H]2CCCO2)c(O)c1	7396824	ANIWYHPJQPPCIL-LLVKDONJSA-N	309.318	0.853	0	40	DCAB	
CNC(=O)NC(=O)[C@@H](C)N(C)Cc1ccc2c(c1)OCCO2	16381387	FJLHJQQPFJTVDT-SNVBAGLBSA-N	307.350	0.734	0	40	DCAB	
CC(C)CN1C[C@@H](C(=O)N2CCC[C@@H](C(=O)N(C)C)C2)CC1=O	69022736	VCBSUQYHSOOADX-KGLIPLIRSA-N	323.437	0.818	0	40	DCAB	
C[C@H]1CC[C@H](C(N)=O)CN1C(=O)c1ccc(-n2cccn2)nc1	71829664	UCRCKXQQHLUDQB-AAEUAGOBSA-N	313.361	0.993	0	40	DCAB	
CNS(=O)(=O)Cc1cccc(CNC(=O)[C@H]2CCCO2)c1	69326098	XZXIQTLYHTVIKL-CYBMUJFWSA-N	312.391	0.531	0	40	DCAB	
CN(C[C@@H](O)COCc1ccccc1)c1ccc2nnnn2n1	71900393	HQYMYFZJCAJKDV-CYBMUJFWSA-N	314.349	0.533	0	40	DCAB	
CN(CC(F)(F)F)C(=O)CN1CCN(C[C@H]2CCCO2)CC1	71915607	NHCSVCSTBDADCI-GFCCVEGCSA-N	323.359	0.804	0	40	DCAB	
Cc1ccnc(NC(=O)CN(C)CC(=O)NC[C@H]2CCCO2)c1	69595590	GHQUFEJHHPKYAE-CYBMUJFWSA-N	320.393	0.556	0	40	DCAB	
Cc1ccc(C)c(CC(=O)N[C@@H]2CCCN(CC(N)=O)C2)c1	69739360	KTRRBJXTEBTSKT-OAHLLOKOSA-N	303.406	0.912	0	40	DCAB	
O=C(Cn1cnc2c(c1=O)CCCN2)NCc1cccs1	69901191	IVKBRDYOEKVRMY-UHFFFAOYSA-N	304.375	0.979	0	40	DCAB	
COC[C@@H](O)CN(C)C(=O)NCCc1cn2ccccc2n1	89340101	PPGVUXAEGDDSES-ZDUSSCGKSA-N	306.366	0.526	0	40	DCAB	
CCn1nc(C)c(S(=O)(=O)NC2(CN)CCOCC2)c1C	528055952	JDKGYQTUCDERIS-UHFFFAOYSA-N	316.427	0.306	0	40	DCAB	
CNC(=O)CCc1cc(C)nc([C@@H]2CCCN2CC(N)=O)n1	72366591	UCCGXWRTIXFLTC-LBPRGKRZSA-N	305.382	0.086	0	40	DCAB	
Cc1ccc(NC(=O)Cn2nnc3c(C)n(C)nc3c2=O)cc1	32647292	WSJIUOXDDVYTOW-UHFFFAOYSA-N	312.333	0.781	0	40	DCAB	
CNC(=O)CN(C)C(=O)/C=C/c1ccc(C(=O)NC2CC2)cc1	40498555	HUCOGWMGVSHFJK-BJMVGYQFSA-N	315.373	0.796	0	40	DCAB	
O=C(CNC(=O)Nc1ccccc1)N[C@@H]1CCS(=O)(=O)C1	40477889	GNCKJBJUZLSKMW-LLVKDONJSA-N	311.363	0.111	0	40	DCAB	
Cc1ccc(O[C@@H]2CCCN(C(=O)c3c[nH]c(=O)[nH]3)C2)nn1	225463182	ZFNOYBYLPWUEGK-SNVBAGLBSA-N	303.322	0.485	0	40	DCAB	
COC(=O)CCC(=O)N1C[C@@H]2CN(Cc3ccccn3)C[C@H]2C1	96080930	LAYMJYJCQJXHHA-KBPBESRZSA-N	317.389	0.925	0	40	DCAB	
CC1(C)CN(CC(F)(F)F)CCN1CC(=O)N1CCOCC1	96492550	XVSSUDNATXZLGR-UHFFFAOYSA-N	323.359	0.804	0	40	DCAB	
CC(=O)N1CCS(=O)(=O)[C@@H]2CCN(CC3CC3)CC[C@@H]21	96251609	WJLWDUAZYXLCFX-UONOGXRCSA-N	300.424	0.506	0	40	DCAB	
OCCN1CCOC[C@@]2(C[C@H](CNc3ccccn3)CO2)C1	96240676	WCVQPAPZPRKBSH-GDBMZVCRSA-N	307.394	0.593	0	40	DCAB	
CCCS(=O)(=O)N1C[C@H]2OC[C@H](c3nnc(C)o3)[C@H]2C1	96216431	CRRZQVXQKAZFKR-OUAUKWLOSA-N	301.368	0.532	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CC[C@@]2(CCCO2)[C@@H](OC)C1	257275082	NNVOEXAIYJDGBZ-STQMWFEESA-N	306.428	0.843	0	40	DCAB	
Cc1nc(O)cc([C@@H]2CN(C(=O)c3cccnn3)CCO2)n1	257331364	XSOBEFFUOZUFCH-LBPRGKRZSA-N	301.306	0.494	0	40	DCAB	
CN[C@@H]1CO[C@@H]2CCN(C(=O)c3cncnc3)C[C@@H]2C[C@@]1(C)O	257267708	MIMHLSNZVWIHBG-ADSMDIBLSA-N	320.393	0.067	0	40	DCAB	
COc1cccc(C(=O)NCC(=O)N2CCC[C@H]2CC(=O)O)c1	262836418	BSZBKGAVBRDFBH-LBPRGKRZSA-N	320.345	0.891	0	40	DCAB	
CCCn1nccc1C(=O)N1CC[C@@H](OC)[C@H](CC(N)=O)C1	585276973	QRWBQUCWOKDVCI-DGCLKSJQSA-N	308.382	0.646	0	40	DCAB	
Cc1cc2cc(C(=O)NC[C@@H]3COC[C@@H](O)[C@H]3O)ccc2o1	585283458	AVVYCNBRCPFLJY-NFAWXSAZSA-N	305.330	0.839	0	40	DCAB	
O=C(CN1CCOCC1)N1CCC[C@H](O)[C@@H]1Cc1ccccc1	585274039	YYJPMAYBZMMHOW-IRXDYDNUSA-N	318.417	0.913	0	40	DCAB	
O[C@H]1[C@H](NCc2ccccc2)[C@H]2CO[C@H](O2)[C@@H]1n1ccnc1	952844636	DCICYRZNLVFZBX-DGXTUMSLSA-N	301.346	0.699	0	40	DCAB	biogenic,in-vitro
CN(CC(=O)Nc1nncs1)[C@@H](C(N)=O)c1cccc(F)c1	71900531	HMUZSDSJPBQHGB-LLVKDONJSA-N	323.353	0.774	0	40	DCAB	
CSCC[C@@](C)(O)CNC(=O)C(=O)NCc1ccco1	77107214	QEGKKWFIXJZUFU-CYBMUJFWSA-N	300.380	0.516	0	40	DCAB	
CC[C@H](C)NC(=O)COC(=O)c1cccc(-n2cnnn2)c1	12096039	JMAUDQHDQXWOFL-JTQLQIEISA-N	303.322	0.734	0	40	DCAB	
Cn1nnc2c(=O)n(CC(=O)N3CCCc4ccccc43)cnc21	12443913	DRFOHKYFSGCBMP-UHFFFAOYSA-N	324.344	0.504	0	40	DCAB	
C[C@H]1CN(C(=O)[C@H]2CCCO2)[C@@H](C)CN1C(=O)[C@@H]1CCCO1	16226220	NCRJFOUCNRHDNJ-XDQVBPFNSA-N	310.394	0.792	0	40	DCAB	
CCn1c(CN2CCC(C)CC2)nc2c1c(=O)n(C)c(=O)n2C	4929969	QSUBBTUZBSHJEF-UHFFFAOYSA-N	319.409	0.686	0	40	DCAB	
CNC(=O)[C@H]1CN(Cc2cncc(C)n2)CC12CCOCC2	2056225320	KTJVJYCBJKPTMN-CQSZACIVSA-N	304.394	0.760	0	40	DCAB	
NC(=O)CSc1ncnc2c1nnn2Cc1ccc(F)cc1	4166423	PPPXTBHNAOAOJC-UHFFFAOYSA-N	318.337	0.986	0	40	DCAB	
NC(=O)c1nn(-c2ccccc2)nc1NC(=O)CN1CCCC1	4624542	SAYJWLXNNPGNJZ-UHFFFAOYSA-N	314.349	0.401	0	40	DCAB	
CCCNC(=O)CN1CCN(C[C@H](O)c2cccs2)CC1	28914631	NFGPVBLABCHCNX-ZDUSSCGKSA-N	311.451	0.925	0	40	DCAB	
Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@@]1(O)CCOC1	179649665	ATOCQMOCMSAAPX-AWEZNQCLSA-N	312.753	0.855	0	40	DCAB	
O=c1ccc(O)nn1CN1CCN(c2ccc(F)cc2)CC1	6493888	PPUQRXNOCLRWJL-UHFFFAOYSA-N	304.325	0.868	0	40	DCAB	
COc1ccc(N2C[C@@H](C(=O)NCCNC(C)=O)CC2=O)cc1	30547705	SXADAXXYFLAXTJ-LBPRGKRZSA-N	319.361	0.300	0	40	DCAB	
CCOC(=O)C1=NN[C@H]2C(=O)N(c3ccccc3OC)C(=O)[C@@H]12	100544178	LPBXLYYIGKHSND-GHMZBOCLSA-N	317.301	0.076	0	40	DCAB	
O=C1O[C@@H](C(=O)N[C@H]2CCS(=O)(=O)C2)Cc2ccccc21	40467986	YUOXVMJLKQPSFV-CMPLNLGQSA-N	309.343	0.071	0	40	DCAB	
O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1nccs1	101996887	OHAMBZMZSMOFBZ-OINDSLJFSA-N	303.343	0.889	0	40	DCAB	
NC(=O)c1cc(CNS(=O)(=O)c2ccc(F)c(F)c2)on1	79099717	QFGDZGYNZLXQDV-UHFFFAOYSA-N	317.273	0.530	0	40	DCAB	
COCCn1nc(C(=O)NCCc2csc(C)n2)ccc1=O	22761687	RUVPXKLOTVDTQV-UHFFFAOYSA-N	322.390	0.627	0	40	DCAB	
CCc1nnc2n1CCN(C[C@H](O)CN1CCC(C)CC1)C2	69773616	MDCONTDHGQSOFB-CQSZACIVSA-N	307.442	0.749	0	40	DCAB	
Cc1nn(C)c2ncc(C(=O)NC[C@H]3CCS(=O)(=O)C3)cc12	44778782	ZUDKEYNHVQQRSB-SNVBAGLBSA-N	322.390	0.441	0	40	DCAB	
CC1=NNC(=O)[C@H]1[C@H]1C/C(=C2\C=Nc3ccccc32)NNC1=O	100326363	TWXOBLJUIAHUDG-QURPOTSGSA-N	309.329	0.876	0	40	DCAB	
Cc1nnc(-c2ccc(NC(=O)C(=O)NC(C)(C)CO)cc2)o1	44893963	WDOMEXFSDREHQV-UHFFFAOYSA-N	318.333	0.871	0	40	DCAB	
CCNC(=O)NC(=O)CN1C(=O)N[C@](C)(c2ccsc2)C1=O	58293180	HLVXYRQVYWLXRZ-CYBMUJFWSA-N	324.362	0.361	0	40	DCAB	
CNC(=O)C1CCN(C(=O)c2cn(-c3ccccc3)nn2)CC1	44911893	OQMKROJHQXWPIN-UHFFFAOYSA-N	313.361	0.866	0	40	DCAB	
Cc1cccc(N(CC(=O)NCCN(C)C)S(C)(=O)=O)c1	10111552	KMFXKFKMUWEICH-UHFFFAOYSA-N	313.423	0.439	0	40	DCAB	
CC1=NN(C(=O)c2ccn(Cn3cccn3)n2)[C@](O)(C(F)F)C1	6394754	NCZIOKBRYLGEKR-CYBMUJFWSA-N	324.291	0.761	0	40	DCAB	
CCn1nc(C(=O)O)c2c1CC[C@@H](NC1(C(N)=O)CCCC1)C2	67490205	BXRXZXBTXPIOGY-SNVBAGLBSA-N	320.393	0.846	0	40	DCAB	
CC(C)[C@H](NC(=O)c1cccs1)C(=O)NC[C@H]1CCC(=O)N1	72283683	YHPAXXMRLPZUTQ-MFKMUULPSA-N	323.418	0.897	0	40	DCAB	
O=C(NCCO)[C@H]1CS[C@H](Cc2ccccc2F)C(=O)N1	97110842	ZRMBSIUKJCGWFL-VXGBXAGGSA-N	312.366	0.077	0	40	DCAB	
Cc1nnnn1CC(=O)N1CCN(c2cccc(Cl)c2)CC1	95412987	KZMBSDFGLHWOKD-UHFFFAOYSA-N	320.784	0.984	0	40	DCAB	
COC(=O)c1cccc(S(=O)(=O)N[C@@H](C)c2nc[nH]n2)c1C	95454407	SQURZIBLFDBKHR-VIFPVBQESA-N	324.362	0.939	0	40	DCAB	
COC[C@](C)(CC(=O)O)NC(=O)CCCNC(=O)C(C)(C)C	95989825	XZCNABAWIPRMDV-HNNXBMFYSA-N	316.398	0.925	0	40	DCAB	
C[C@H]1c2ccc(F)cc2CCN1C(=O)c1nc(O)[nH]c(=O)c1N	89941502	LJFKXMVPHFZMOA-ZETCQYMHSA-N	318.308	0.956	0	40	DCAB	
CS(=O)(=O)Cc1ccc(C(=O)N[C@H]2CCc3nccn3C2)o1	75581997	PQWWNTWKWWUFDR-JTQLQIEISA-N	323.374	0.766	0	40	DCAB	
CN1[C@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@@H]1O[C@@H]12	32297279	STECJAGHUSJQJN-UQTPLXADSA-N	303.358	0.918	0	40	DCAB	
CS(=O)(=O)NCCN1CCC[C@@H](c2nncn2C2CC2)C1	152477179	VENQLIKITWYKTC-LLVKDONJSA-N	313.427	0.342	0	40	DCAB	
COc1cc(N2C[C@H]3OC[C@H](Cc4nc(C)no4)[C@H]3C2)ncn1	96216423	DOIRGFNWNIUGHM-QJPTWQEYSA-N	317.349	0.871	0	40	DCAB	
CN(C)CC(=O)N1CCn2c(COc3ccccn3)nnc2C1	96259042	UZENSYCUOVICTP-UHFFFAOYSA-N	316.365	0.156	0	40	DCAB	
CCS(=O)(=O)N1C[C@H]2CN(C(=O)c3cscn3)C[C@@H]2C1	96080803	AYKPGXRJBCSLFL-NXEZZACHSA-N	315.420	0.497	0	40	DCAB	
COCC(=O)NC[C@@H]1CN(C2CCOCC2)Cc2cncn21	247839006	NEGPNWOCZIXZJA-CQSZACIVSA-N	308.382	0.181	0	40	DCAB	
CCOC(=O)[C@]1(C)N[C@H](c2cccs2)[C@H]2C(=O)N(C)C(=O)[C@H]21	245230224	NPGQAVBZJYQQNO-KIGUWFBYSA-N	322.386	0.945	0	40	DCAB	
Cc1cc(C(=O)N2CCN(C)CC2)nc([C@H]2CCCN2C)n1	257224275	FBBRDIAYWHTAIY-CQSZACIVSA-N	303.410	0.939	0	40	DCAB	
Cc1cc(N2CCN(C3CCOCC3)C[C@@H](C(N)=O)C2)ncn1	257328742	XGXIVLPZBSTEBW-CYBMUJFWSA-N	319.409	0.188	0	40	DCAB	
CO[C@@H]1CCC[C@@H](N(C)S(=O)(=O)c2cccnc2)[C@H]1O	257314219	UVWOWGKXEXZMJP-JHJVBQTASA-N	300.380	0.631	0	40	DCAB	
CC(=O)N1[C@H]2CCN(C(=O)c3cn(C)cn3)C[C@@H]2C[C@]1(C)CO	257338070	YVRYFZOWWXMGHX-DUVNUKRYSA-N	320.393	0.254	0	40	DCAB	
CN(C)C[C@@]1(O)CCN(C(=O)c2cccc(-n3cnnc3)c2)C1	257320207	VVTQHMYFXRNNPZ-INIZCTEOSA-N	315.377	0.406	0	40	DCAB	
Cn1nccc1COCC(=O)N1CCc2ccnc(O)c2C1	284944991	OJUFBNSDWMPIAK-UHFFFAOYSA-N	302.334	0.622	0	40	DCAB	
Cc1cccc(OC[C@@]2(O)COCCN(C(=O)CCN)C2)c1	585269430	UGBSDNXJCQHZQR-INIZCTEOSA-N	308.378	0.313	0	40	DCAB	
CO[C@H]1CN(Cc2cnn(C)c2)C[C@@H]1CC(=O)N1CCCC1	585275565	GUPPFQVIJXSXBS-GJZGRUSLSA-N	306.410	0.879	0	40	DCAB	
CO[C@@H]1COC[C@@H](CNC(=O)CCc2cc(Cl)no2)[C@@H]1O	585285715	RBUUFZXXSVGOCK-JQEORGNBSA-N	318.757	0.399	0	40	DCAB	
CCN(C(=O)/C=C/c1c(C)nn(C)c1C)[C@@H]1COC[C@@H](O)[C@H]1O	585286593	MLKREMZLKAUKRB-ALRGJMFCSA-N	323.393	0.019	0	40	DCAB	
O=C1CN(C(=O)c2cccc(OC[C@@H]3CCCO3)c2)CCN1	28630585	NTCQBECEIQARTA-AWEZNQCLSA-N	304.346	0.816	0	40	DCAB	
O=C(COc1cc(F)ccc1F)N1CCN(CCO)CC1	75605895	LUSFKFVKPSPWPM-UHFFFAOYSA-N	300.305	0.480	0	40	DCAB	
Cc1cc(=O)n2c(n1)SC[C@H]2CC(=O)NC[C@@H]1CCCO1	14031531	DKVMIDYWKHBMHK-MNOVXSKESA-N	309.391	0.884	0	40	DCAB	
COc1cnc(O[C@H]2CCN(CC(=O)NC3CCCC3)C2)nc1	2087045676	NTXJNDIDLIECDP-ZDUSSCGKSA-N	320.393	0.997	0	40	DCAB	
CCn1c2c(=O)[nH]c(=O)n(C)c2n2c(-c3ccccc3)nnc12	10963239	RKDMBVXZXVBXQK-UHFFFAOYSA-N	310.317	0.758	0	40	DCAB	
O=C(Cn1cccnc1=O)NCCc1ccc2c(c1)OCCO2	32980840	HZEXSMCQBLQRLM-UHFFFAOYSA-N	315.329	0.373	0	40	DCAB	
CCCc1n[nH]c([C@@H]2CN(C(=O)CCn3cncn3)CCO2)n1	76046023	UWARAWFCVQRNSS-NSHDSACASA-N	319.369	0.339	0	40	DCAB	
NC(=O)[C@H]1CCCN(C(=S)NC(=O)/C=C/c2ccco2)C1	2747162	QIGMJANIZCOVQK-PORFMDCZSA-N	307.375	0.891	0	40	DCAB	
CCn1nc(C(=O)N2CCC[C@H](n3cncn3)C2)ccc1=O	72277483	OENNPXKMWHLCBO-NSHDSACASA-N	302.338	0.332	0	40	DCAB	
Cn1ccc(NC(=O)C(=O)N2CC[C@H](N3CCCCC3)C2)n1	77760531	KIIMAFPKMQLNCU-LBPRGKRZSA-N	305.382	0.445	0	40	DCAB	
COC(=O)C12C3[C@@H]4[C@H]1C1[C@@H]2[C@H]3C4(Br)C12OCCO2	103073551	AGFXBZCHSCIOAO-LJFMSTLOSA-N	313.147	0.788	0	40	DCAB	
COC(=O)C1CCN(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)CC1	35177056	PZXWYNAXPXMQJD-PHIMTYICSA-N	320.411	0.225	0	40	DCAB	
COc1cccc(C(=O)NC[C@H]2CCS(=O)(=O)C2)c1OC	44456475	DXQQHULJKCQPAR-SNVBAGLBSA-N	313.375	0.868	0	40	DCAB	
CNC(=O)c1ccc(=O)n(CC(=O)N[C@H]2CCCC[C@@H]2C)c1	58162123	CZCGLYNSBWGHSK-AAEUAGOBSA-N	305.378	0.903	0	40	DCAB	
CC[C@H](C)C(=O)NCC(=O)Nc1cccc2c(=O)[nH]nc(O)c12	58249393	WSNNWCLWFLSOHM-QMMMGPOBSA-N	318.333	0.730	0	40	DCAB	
Cc1ccccc1C(=O)c1c(CN(C)C)n(C)c(=O)n(C)c1=O	36354001	YKLRGPCKXNLLLU-UHFFFAOYSA-N	315.373	0.685	0	40	DCAB	
CN(C)c1ccc(C(=O)N2CCN(c3ncccn3)CC2)cn1	28432191	FNUMCWFNMQEUEV-UHFFFAOYSA-N	312.377	0.900	0	40	DCAB	
CCCNC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O	3563626	ZZAHYSRLDUOQQL-INIZCTEOSA-N	301.346	0.906	0	40	DCAB	
COc1cccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(C)C=C[C@@]3(CO)O2)c1	408978360	YXOQNGYBLOAKRB-IXKJSCDLSA-N	315.325	0.891	0	40	DCAB	
Cc1nc(C)n([C@@H]2CCCN(C(=O)[C@@H]3CC(=O)N(C)C3)C2)n1	72235398	DGHSZGZGOCSYLV-CHWSQXEVSA-N	305.382	0.537	0	40	DCAB	
CNC(=O)c1cccc(N2CCC(CN3CCOCC3)CC2)n1	96453515	MAHNFJHTKXJLBW-UHFFFAOYSA-N	318.421	0.990	0	40	DCAB	
CC(=O)c1ccccc1NC(=O)CN1CCCS(=O)(=O)CC1	71893653	UMKZRWYSYWHGJY-UHFFFAOYSA-N	324.402	0.948	0	40	DCAB	
Cc1cccc(NC(=O)CN(C)C(=O)[C@H]2CCC(=O)N2)c1C	8413861	HIVZMTKHLBEUCJ-CYBMUJFWSA-N	303.362	0.979	0	40	DCAB	
COc1ccnc(N2CCCN(Cc3noc(C)n3)CC2)n1	69625686	VNIRMZGEBHFGDQ-UHFFFAOYSA-N	304.354	0.889	0	40	DCAB	
O=C1OCC[C@H]1N1CCN(C[C@@H](O)COc2ccccc2)CC1	69771875	DEBLDWGTTVAVKL-GDBMZVCRSA-N	320.389	0.359	0	40	DCAB	
C[C@]1(C(=O)N2CCO[C@H](C(N)=O)C2)CCCc2ccccc21	89919404	FDAWSYHWLUKXGS-YOEHRIQHSA-N	302.374	0.993	0	40	DCAB	
CC[C@H](C(=O)Nc1ccn([C@@H]2CCNC2)n1)N1CCCC1=O	548018865	IZPXTCYYIICWFY-VXGBXAGGSA-N	305.382	0.757	0	40	DCAB	
CC(=O)OC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cccnc3)C(=O)[C@H]12	409294534	OWOFFIAHNYPOTM-LMOYCYGVSA-N	314.297	0.458	0	40	DCAB	
CC(C)NC(=O)CNC(=O)c1nc2ccccc2c(=O)n1C	32124102	AUIJVVUCVYFJHR-UHFFFAOYSA-N	302.334	0.188	0	40	DCAB	biogenic
O=C(CCn1ccc(=O)[nH]c1=O)Nc1nc2c(s1)COCC2	77155564	OOCWOUSYFRHVAD-UHFFFAOYSA-N	322.346	0.095	0	40	DCAB	
CCN1CCN([C@H](C)CNS(=O)(=O)c2cccnc2)CC1	189119293	AYLRRSJMJZUWBK-CYBMUJFWSA-N	312.439	0.386	0	40	DCAB	
COC(=O)[C@H]1CN(CCN)CCN1C(=O)OCc1ccccc1	79419896	FIBFTMTWZYYNAJ-CQSZACIVSA-N	321.377	0.441	0	40	DCAB	
O=C(COc1ncccn1)NCc1nccc(N2CCCC2)n1	96120760	DRQUGLMPUYOIFJ-UHFFFAOYSA-N	314.349	0.562	0	40	DCAB	
CN(C)CCN1CC[C@@]2(CCCN(C(=O)[C@@H]3CCOC3)C2)C1=O	96073947	TUKHRMPRMOQCCX-RHSMWYFYSA-N	323.437	0.426	0	40	DCAB	
COC(=O)CNC(=O)N1CCN(CCc2ccccn2)CC1	95481227	PMKBJUJSLVJSKE-UHFFFAOYSA-N	306.366	0.124	0	40	DCAB	
Cc1ccc(CN2C[C@@H]3CCN(CC(=O)N(C)C)C(=O)[C@H]3C2)o1	96054626	OPSSPJRQESIOHR-ZFWWWQNUSA-N	319.405	0.957	0	40	DCAB	
COCCNC(=O)C[C@H]1CN(C2CCOCC2)Cc2ccnn21	247831720	HRPIUTFQIKFASY-HNNXBMFYSA-N	322.409	0.572	0	40	DCAB	
Cc1cc(C(=O)N2CCN(C)CC2)nc([C@@H]2CCCN2C)n1	257224274	FBBRDIAYWHTAIY-AWEZNQCLSA-N	303.410	0.939	0	40	DCAB	
Cc1ccnc([C@@H]2CN(S(=O)(=O)c3cccnc3)CCO2)n1	257211567	BZJQLLXWDHDRFH-ZDUSSCGKSA-N	320.374	0.942	0	40	DCAB	
O=C(c1ncccn1)N1CCO[C@H](CCc2cc(O)ncn2)C1	257293429	QPKKPBTTZZOPNO-GFCCVEGCSA-N	315.333	0.446	0	40	DCAB	
Cc1nccnc1CC[C@@H]1COCCN1C(=O)C1CCNCC1	257305115	SOMNGJKVOSOVRZ-OAHLLOKOSA-N	318.421	0.945	0	40	DCAB	
NC(=O)[C@@H]1C[C@@H](O)CN1Cc1cccc2c1OC(F)(F)O2	585099637	ZUIDVKCTYSOVKA-BDAKNGLRSA-N	300.261	0.429	0	40	DCAB	
CCN(CC)C(=O)N1CCN(CC(=O)NCC2CCC2)CC1	66494048	MNJRGFMHUSGRBA-UHFFFAOYSA-N	310.442	0.982	0	40	DCAB	
CNC(=O)c1cc(NC(=O)NCCNC(C)=O)ccc1Cl	47813870	AGMCIBONQSAEKL-UHFFFAOYSA-N	312.757	0.957	0	40	DCAB	
CC(C)c1n[nH]c([C@@H]2CN(C(=O)c3csnn3)CCO2)n1	89893540	GGBJUYUKRJAZTK-VIFPVBQESA-N	308.367	0.993	0	40	DCAB	
CNC(=O)[C@@H]1CCC[C@H]1NC(=O)c1ccc(-n2ccnc2)nc1	95451867	KSJHMKIFSAIGHW-CHWSQXEVSA-N	313.361	0.912	0	40	DCAB	
COc1ncnc2c1CN(CCC(=O)N1CCOCC1)CC2	97201836	FCTLYOIJUQQAQW-UHFFFAOYSA-N	306.366	0.092	0	40	DCAB	
CN(Cc1cc(O)nc2ccccc12)S(=O)(=O)c1ncn[nH]1	12362352	QZRZIHPTXHUBGH-UHFFFAOYSA-N	319.346	0.879	0	40	DCAB	
O=C(Cn1cccn1)N1CCO[C@@H](C(=O)N2CCCCC2)C1	19747336	QXCNYRNZJRLSJJ-CYBMUJFWSA-N	306.366	0.123	0	40	DCAB	
CSCC[C@H](NS(=O)(=O)c1ccc(N)cc1)C(=O)O	4663639	ZWPIJNOFXFIPQL-JTQLQIEISA-N	304.393	0.753	0	40	DCAB	
O=C(NC1CC1)c1ccc(S(=O)(=O)N2CCC[C@@H](O)C2)cc1	35315807	NSDICZFZIOMBCZ-CYBMUJFWSA-N	324.402	0.724	0	40	DCAB	
CCc1ccc(N2C[C@H](C(=O)NCC(=O)OC)CC2=O)cc1	21449722	DOQICXRHQVZUMJ-GFCCVEGCSA-N	304.346	0.891	0	40	DCAB	
CN(C)C(=O)[C@@H]1CCC2(CCN(C(=O)[C@H]3CCOC3)CC2)O1	1565556105	XALPEKSYUUGTHH-STQMWFEESA-N	310.394	0.651	0	40	DCAB	
COc1ccc([C@H]2NC(=O)Nc3c2c(=O)[nH]c(=O)n3C)cc1	20745539	MTFBQKCCIWXMDB-SNVBAGLBSA-N	302.290	0.307	0	40	DCAB	
CC1CCN(C(=O)CN2CCO[C@H](C(=O)NC3CC3)C2)CC1	2298052391	VUNVPYHTSHJODS-AWEZNQCLSA-N	309.410	0.224	0	40	DCAB	
CN(C(=O)c1cnn(C)c1-n1cccc1)[C@@H]1CCS(=O)(=O)C1	40490398	YQTSZUGTXDUNMO-LLVKDONJSA-N	322.390	0.470	0	40	DCAB	
COc1cc(CCC(=O)N2CC[C@@H](C(N)=O)C2)cc(OC)c1	41128712	KXIZHVHEYAZEHE-GFCCVEGCSA-N	306.362	0.970	0	40	DCAB	
COc1ccc(CN2C[C@H](C(=O)N3CCOCC3)CC2=O)cc1	220262	NZUXXRWXJZUREE-CQSZACIVSA-N	318.373	0.903	0	40	DCAB	
COc1ccc(NC(=O)CSc2nnnn2C)c(OC)c1	795854	ZTULDLAIVQAEEP-UHFFFAOYSA-N	309.351	0.958	0	40	DCAB	
O=C1NC(=S)NC(=O)C1Nc1ccc(Br)cc1	1690473	XHJNTCKNZSUKAN-UHFFFAOYSA-N	314.164	0.761	0	40	DCAB	
CNC(=O)NC(=O)COC(=O)c1cc(Cl)ccc1OC	3497743	QXVMLEBIJOQWOR-UHFFFAOYSA-N	300.698	0.961	0	40	DCAB	
O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)N1CCOCC1	4110612	HZMIKCURQSACFK-XCCSTKFXSA-N	304.346	0.042	0	40	DCAB	
CCCCNC(=O)Cn1nc(C)c(S(=O)(=O)N(C)C)c1C	7024302	HKUJRRXXURWJGM-UHFFFAOYSA-N	316.427	0.667	0	40	DCAB	
O=C1CCCN1C(=O)CSc1nnnn1C[C@@H]1CCCO1	12796232	UFEZKMXMKKJUGQ-VIFPVBQESA-N	311.367	0.093	0	40	DCAB	
COC(=O)[C@H]1C[C@@H](C2CCN(S(C)(=O)=O)CC2)N(C)C1	19587777	BKFSDAWHFIXDMJ-RYUDHWBXSA-N	304.412	0.151	0	40	DCAB	
C[C@H](C(=O)NCc1ccc(N2CCOCC2)nc1)n1cccn1	28514634	UXSSPROBOIPKTJ-CYBMUJFWSA-N	315.377	0.992	0	40	DCAB	
NS(=O)(=O)c1ccc(NC[C@H]2CCCO2)c(C(=O)O)c1	37302279	UIPGOVRYBLKCDS-MRVPVSSYSA-N	300.336	0.623	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=O)COCc2ccccc2)CC1	40489075	PBTKDNMBOCEXMC-UHFFFAOYSA-N	312.391	0.307	0	40	DCAB	
CS(=O)(=O)N1CCC(C(=O)NCCN2CCCCC2)CC1	46856357	OKWFVMPHZHUEDZ-UHFFFAOYSA-N	317.455	0.260	0	40	DCAB	
COc1cccc(CN2CCN(C(=O)C(=O)NC3CC3)CC2)c1	48007724	BNYGKKSXWXWATA-UHFFFAOYSA-N	317.389	0.618	0	40	DCAB	
Cc1ccc(CNC(=O)[C@H](CC(C)C)NS(C)(=O)=O)cn1	49201521	OPNNUQLHZWBKCH-ZDUSSCGKSA-N	313.423	0.970	0	40	DCAB	
CNC(=O)NC(=O)[C@H](C)N1CCN(c2ccccc2O)CC1	58143787	UAXILTNMCOHQQY-NSHDSACASA-N	306.366	0.358	0	40	DCAB	
CC(C)c1nn(C)c(N2CCOCC2)c1CN[C@H](C)C(N)=O	58412679	DAWJTKACCUHVQH-LLVKDONJSA-N	309.414	0.344	0	40	DCAB	
CC(=O)N[C@H](C(=O)NCCc1nnc2ccccn12)C(C)C	65590868	HCWKKCVZXFDCLR-AWEZNQCLSA-N	303.366	0.549	0	40	DCAB	
CNC(=O)CN1CCC(NC(=O)N2C[C@@H](C)O[C@H](C)C2)CC1	69455637	CMNTUJMJBRZLAG-VXGBXAGGSA-N	312.414	0.016	0	40	DCAB	
O=C(Cc1c[nH]c(=O)[nH]c1=O)N1CC[C@H]1c1ccc(F)cc1	71714470	UWBVOIZCXQDZJB-LBPRGKRZSA-N	303.293	0.718	0	40	DCAB	
CN(C)c1nc([C@@H]2CCN(C(=O)[C@H]3CCOC3)C2)cc(=O)[nH]1	72395222	MNPTYSJCJIUSQY-MNOVXSKESA-N	306.366	0.188	0	40	DCAB	
Cc1cc(C)n(C[C@H]2CCCN2C(=O)CN2C(=O)CNC2=O)n1	75602061	YRYMJVYPILFVLG-GFCCVEGCSA-N	319.365	0.043	0	40	DCAB	
COCc1ccc(CNC(=O)C(=O)Nc2ccn(C)n2)cc1	77696662	BACANGHHUNSTQU-UHFFFAOYSA-N	302.334	0.821	0	40	DCAB	
CCc1nnsc1C(=O)N1CCN([C@H]2CCC[C@@H]2O)CC1	78788533	UYISQXSDHSCOKT-RYUDHWBXSA-N	310.423	0.772	0	40	DCAB	
Cn1cc(CCCN2CCO[C@H](CNc3cccnn3)C2)cn1	78893710	FKCBKIJEHAGNSB-OAHLLOKOSA-N	316.409	0.956	0	40	DCAB	
CC(C)N1C(=O)N[C@]2(CCN(Cc3noc(C4CC4)n3)C2)C1=O	84597418	GGUBDCSQPQXFEJ-HNNXBMFYSA-N	319.365	0.852	0	40	DCAB	
Cc1nn(C)c(Cl)c1/C=C/C(=O)N1CCOC[C@H]1C(=O)O	88375105	JCYYVDHWWUKKNA-FSIBCCDJSA-N	313.741	0.707	0	40	DCAB	
CNC(=O)[C@@H]1CCCCN1C(=O)CN(C)C(=O)OC(C)(C)C	89661710	QAQVWQAQXPPQOX-NSHDSACASA-N	313.398	0.980	0	40	DCAB	
C[C@@H](NC(=O)C(F)(F)C1(O)CCC1)C(=O)NCc1ccco1	95435217	ZBJFNXDYDXNFQV-SECBINFHSA-N	316.304	0.951	0	40	DCAB	
Cn1cnc(S(=O)(=O)NC[C@](C)(O)c2cccs2)c1	96025992	DETNCNMYELTVPP-NSHDSACASA-N	301.393	0.668	0	40	DCAB	
Cc1ccc(CN2CCn3cc(CNS(C)(=O)=O)nc3C2)o1	96068010	CNCXMMOUYFDPQL-UHFFFAOYSA-N	324.406	0.850	0	40	DCAB	
COCC(=O)N1CCC2(CC1)C[C@H](N1CCN(C)CC1)CO2	96074157	QLTSFFLHZVBBLI-AWEZNQCLSA-N	311.426	0.030	0	40	DCAB	
COC[C@@H]1CCC2(CCN(C(C)=O)CC2)N1S(C)(=O)=O	96220234	DSCIIUBEWRXJGE-LBPRGKRZSA-N	304.412	0.438	0	40	DCAB	
COc1ccc(S(=O)(=O)N2[C@@H]3CC[C@@H]2CC(=O)NC3)cc1	100160090	GYRVLRUPTYJHAV-GHMZBOCLSA-N	310.375	0.737	0	40	DCAB	
CS(=O)(=O)[C@@H]1[C@H](c2ccc(Br)cc2)[C@@]1(N)CN	218193057	VXDGQQJHJDKERH-AXFHLTTASA-N	319.224	0.616	0	40	DCAB	
CN1CCN(Cc2ccc3c(c2)OCCO3)C[C@@H](C(N)=O)C1	257225568	FGTPJJWZNFTZQB-ZDUSSCGKSA-N	305.378	0.307	0	40	DCAB	
O=C(N[C@@H]1CN(CCCc2ccccc2)C[C@H]1O)c1c[nH]cn1	257235634	GYSHVAONRWJUNT-HZPDHXFCSA-N	314.389	0.817	0	40	DCAB	
O=C(NC1(CO)CCOCC1)c1cccc(-c2cncnc2)n1	257329076	XIHUHJPOZSJBJU-UHFFFAOYSA-N	314.345	0.810	0	40	DCAB	
CCN(CCc1nccs1)S(=O)(=O)c1cnnn1C	330144664	KUWBSTWGJRYRGW-UHFFFAOYSA-N	301.397	0.525	0	40	DCAB	
Cc1cccc(C(=O)NCc2nn(CC(N)=O)c(=S)n2C)c1	409175077	PPRVYUPLPZPREU-UHFFFAOYSA-N	319.390	0.675	0	40	DCAB	
CC(C)(C)OC(=O)N1CCC(NC(=O)COCC(=O)O)CC1	409422063	PIXGFIYXEHJPBJ-UHFFFAOYSA-N	316.354	0.603	0	40	DCAB	
O=C([C@@H]1CCOC1)N1CC2(C[C@@H](Oc3cnccn3)CCO2)C1	575405023	QGLLQWPJFRHZSG-OLZOCXBDSA-N	319.361	0.652	0	40	DCAB	
C[C@H]1C[C@H]1C(=O)N1C[C@@H]2OC[C@H](CCOCC(=O)N(C)C)[C@@H]2C1	585094038	KSCKHDWOVPQQJG-RMEBNNNOSA-N	324.421	0.611	0	40	DCAB	
Cc1cccc(N2CCN(C(=O)c3n[nH]c(O)n3)[C@H](C)C2)n1	72285289	AWFHODQSMKMFFX-SNVBAGLBSA-N	302.338	0.565	0	40	DCAB	
Cc1cc(C)n2ncc(C(=O)NC[C@H](C)N3CCOCC3)c2n1	29963624	FXAUCJOCAYQJMP-ZDUSSCGKSA-N	317.393	0.797	0	40	DCAB	
C[C@H](OC(=O)[C@@H]1CCCO1)C(=O)Nc1ccc(C(N)=O)cc1	7034040	JANBPAHONQPWCG-CABZTGNLSA-N	306.318	0.835	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)O)cc1C(N)=O	37419991	VHNACGRRFBFEOA-LLVKDONJSA-N	312.347	0.332	0	40	DCAB	
Cc1ccc(SCCN[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1	23624158	PRJIALPVMFQWQR-OLZOCXBDSA-N	301.433	0.835	0	40	DCAB	
O=C(Cn1nc(-c2cccs2)oc1=O)NC[C@H]1CCOC1	42725533	GLHBRLLBMDJPJG-SECBINFHSA-N	309.347	0.718	0	40	DCAB	
CS(=O)(=O)N1CCC2(CC(NC(=O)c3cnccn3)C2)C1	108528324	FBZZKZHXYUGFEU-UHFFFAOYSA-N	310.379	0.021	0	40	DCAB	
COC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N(C)C)ccc21	27915124	JNVJAYOGYJQYIO-UHFFFAOYSA-N	314.319	0.018	0	40	DCAB	
CCOc1ccc(C(=O)NCC(=O)OCC(N)=O)cc1OCC	3286312	GIIFIPZJHNRWPP-UHFFFAOYSA-N	324.333	0.242	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)N1CCC[C@H]1CN1CCCC1	58196427	UZFSGJNQBIHLLX-OLZOCXBDSA-N	315.439	0.443	0	40	DCAB	
O=C1CN(S(=O)(=O)c2ccc(Br)cc2)CCN1	5120206	YXSRUGGKZBBHJX-UHFFFAOYSA-N	319.180	0.570	0	40	DCAB	
COC(=O)C1=NO[C@H](C(=O)Nc2ccc3c(c2)CCC(=O)N3)C1	65490897	VCMUEVAWOPCDNM-LBPRGKRZSA-N	317.301	0.828	0	40	DCAB	
CCNC(=O)NC(=O)[C@@H](C)N(C)CC(=O)Nc1cccc(C)n1	65609376	RNLILYKJAFSSFS-LLVKDONJSA-N	321.381	0.495	0	40	DCAB	
CCOC(=O)C1=C(CS(=O)(=O)c2ccccc2)NC(=O)NC1	6509656	AHXQWRDONOUCRG-UHFFFAOYSA-N	324.358	0.590	0	40	DCAB	
Cn1cc([C@H]2CCCN2C(=O)CN2C(=O)NC(C)(C)C2=O)cn1	71796983	KXCGQOIKIMIJBG-LLVKDONJSA-N	319.365	0.414	0	40	DCAB	
C[C@@H](Sc1nnnn1C1CCCC1)C(=O)N1CCNC1=O	8230862	LBKIZWOLALATPH-MRVPVSSYSA-N	310.383	0.821	0	40	DCAB	
O=C(O)CN1C(=O)N/C(=C/c2ccc3c(c2)OCCO3)C1=O	408595159	VSBDYRADMSDZDG-WEVVVXLNSA-N	304.258	0.435	0	40	DCAB	
O=c1[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc2[nH]c1=O	8686009	CQGKIWBZJPRYKI-UHFFFAOYSA-N	309.347	0.391	0	40	DCAB	
O=C(NC[C@@H](O)CN1CCOCC1)[C@H]1CCCc2sccc21	95442305	ZGCWALOTDZFAIU-OCCSQVGLSA-N	324.446	0.977	0	40	DCAB	
Cn1cc(CNC(=O)N[C@H]2CCCN(c3cnn(C)c3)C2)cn1	98014435	XIUCKFOFRNXUPU-ZDUSSCGKSA-N	317.397	0.622	0	40	DCAB	
CN1C(=O)c2cccc3c(S(=O)(=O)NCCN)ccc1c23	95996578	QCJWNOBFTJKMCN-UHFFFAOYSA-N	305.359	0.667	0	40	DCAB	
O=C1CCCN1C[C@@H](O)CNCc1cnc(N2CCCC2)nc1	75125746	UIEIXTXLRDVOOF-AWEZNQCLSA-N	319.409	0.150	0	40	DCAB	
CC(C)N1C(=O)N[C@@]2(CCN(CCCc3cn[nH]c3)C2)C1=O	89869840	JNQVPJKVOQROQM-OAHLLOKOSA-N	305.382	0.747	0	40	DCAB	
Cc1noc(C)c1CN1C[C@@H](F)C[C@H]1CNC(=O)c1nc[nH]n1	548354531	SXJDMDZGSQMGBO-QWRGUYRKSA-N	322.344	0.752	0	40	DCAB	
CS(=O)(=O)N1CCN([C@H](C(=O)O)c2ccsc2)CC1	566074911	SRSODEHHMMURJX-JTQLQIEISA-N	304.393	0.451	0	40	DCAB	
O=C(O)[C@@H]1CN(C(=O)[C@H]2Cc3cc(Cl)ccc3O2)CCO1	49864860	MZUAOWANJQIGBZ-NEPJUHHUSA-N	311.721	0.956	0	40	DCAB	
CCOC[C@@H]1CN(S(=O)(=O)N(C)C)Cc2cncn2C1	96207512	VNKNMWBWNSVBQB-NSHDSACASA-N	302.400	0.158	0	40	DCAB	
CCCS(=O)(=O)N1Cc2nccn2C[C@H](Cn2cccn2)C1	96188594	FJFOKGRYZHTYHT-CYBMUJFWSA-N	323.422	0.951	0	40	DCAB	
O=C(c1ccc(=O)[nH]n1)N1CCC(Oc2cccnn2)CC1	96119315	HJIUILHUXYHHGS-UHFFFAOYSA-N	301.306	0.244	0	40	DCAB	
CN(C)CCN1CC[C@@]2(CC(C(=O)NCc3ccco3)=NO2)C1	96225883	PYUASDHUBBATCP-MRXNPFEDSA-N	320.393	0.678	0	40	DCAB	
O=C([C@H]1CCCO1)N1CC[C@@]2(C[C@@H](Oc3ncccn3)CO2)C1	96218778	AZDLOXVDFFXBPC-XJKCOSOUSA-N	319.361	0.794	0	40	DCAB	
Cc1nc(O)cc([C@H]2CN(CC(=O)N3CCCC3)CCO2)n1	257244610	IMBWMBYIWIYWRB-CYBMUJFWSA-N	306.366	0.486	0	40	DCAB	
NC(=O)N[C@@H]1C[C@@H](Oc2cccnc2)[C@H](O)[C@H]1N1CCCC1	257253822	KAJYPEUCNXCJQL-MQYQWHSLSA-N	306.366	0.095	0	40	DCAB	
COCc1ccc(C(=O)N2CCN(C(C)C)[C@H](C(N)=O)C2)cc1	257224284	FBDJPUUZQPHINE-HNNXBMFYSA-N	319.405	0.853	0	40	DCAB	
Cn1nccc1C(=O)N1[C@@H](CN)C[C@@]2(C)[C@H](O)CCCC[C@@H]12	257247809	JAPCADUWDUXJPG-XKVFNRALSA-N	306.410	0.903	0	40	DCAB	
Nc1nccnc1C[C@H]1CCCN(C(=O)C2CCNCC2)C1	257257099	KOCOXDIYEZDEQX-GFCCVEGCSA-N	303.410	0.840	0	40	DCAB	
O=C1CCN(CCS(=O)(=O)c2ccc(Cl)cc2)CCN1	54258072	UZPGCYNCBJVBRA-UHFFFAOYSA-N	316.810	0.936	0	40	DCAB	
COCCNC(=O)[C@@H]1CN(C(=O)[C@H]2C[C@H]2C)Cc2ccnn21	575403294	GXNHPKXGEDCPMM-WXHSDQCUSA-N	306.366	0.185	0	40	DCAB	
COC(=O)c1ccc(OC)cc1NCC(=O)N1CCOCC1	78768436	HUBBYOJZWKTARM-UHFFFAOYSA-N	308.334	0.753	0	40	DCAB	
Cc1ccc(O[C@@H]2CCCN(C(=O)[C@@H]3CCC(=O)N3)C2)nn1	225459435	QQBZECNLPXWLQG-NEPJUHHUSA-N	304.350	0.433	0	40	DCAB	
COc1cc(C(C)=O)ccc1OC[C@H](O)CN1CCOCC1	19999719	UCWXLQPEBXTLHL-CQSZACIVSA-N	309.362	0.970	0	40	DCAB	
Fc1cccnc1N1C[C@H]2CN(CCn3ccnn3)C[C@@H]2C1	2086939550	CLOZYAWEWYDDBH-CHWSQXEVSA-N	302.357	0.880	0	40	DCAB	
COc1cnc(O[C@@H]2CCN(CC(=O)N3CCCCC3)C2)nc1	2086945965	ZZKAOMPJCKHXJV-CYBMUJFWSA-N	320.393	0.951	0	40	DCAB	
O=C(NCC1CC1)[C@H]1C[C@@H]2CCN(C(=O)c3cc[nH]n3)C[C@@H]2O1	1565548069	WZFFYKQQFJBFNQ-YUTCNCBUSA-N	318.377	0.556	0	40	DCAB	
COc1cc([C@@H]2NC(=O)Nc3c2c(=O)[nH]c(=O)n3C)ccc1O	20763188	KEDXSQJLADXIEB-JTQLQIEISA-N	318.289	0.012	0	40	DCAB	biogenic
CCOC(=O)CSc1nnc(CNC(=O)c2ccco2)n1C	426940	CBMCWKUDTUWENZ-UHFFFAOYSA-N	324.362	0.993	0	40	DCAB	
C[C@]1(NC(=O)c2n[nH]c(=O)c3ccccc23)CCS(=O)(=O)C1	30031301	YAXOUCQRXXMWCF-AWEZNQCLSA-N	321.358	0.230	0	40	DCAB	
COc1ccc(OC)c([C@H](O)CNC(=O)c2cnccn2)c1	31338968	JMWNTPIHNJBYRA-CYBMUJFWSA-N	303.318	0.957	0	40	DCAB	
CC[C@]1(C)OC(=O)N(CCNC(=O)c2ccnn2C)[C@]1(C)O	140302	PMRRGRINOHJDSC-UONOGXRCSA-N	310.354	0.479	0	40	DCAB	
O=C(CCn1nc(O)c2ccccc2c1=O)N1CCOCC1	319455	REXGQFYLVWDXMC-UHFFFAOYSA-N	303.318	0.351	0	40	DCAB	
CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O	2561065	TZSUCEBCSBUMDP-SRVKXCTJSA-N	315.414	0.480	0	40	DCAB	in-vitro
NC(=O)NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O	3431530	FCIAJEOAPRSYTD-UHFFFAOYSA-N	305.315	0.543	0	40	DCAB	
O=C(NCCCCCCNC(=O)[C@H]1CCCN1)[C@H]1CCCN1	5600256	OXADJHVEVXHJSW-ZIAGYGMSSA-N	310.442	0.283	0	40	DCAB	
CCOc1ccc(-n2nc(CO)c(C(=O)NCCCO)n2)cc1	9204238	STSOPMNMFNGBRM-UHFFFAOYSA-N	320.349	0.271	0	40	DCAB	
Cc1n[nH]cc1NS(=O)(=O)c1ccc2c(c1)NC(=O)CO2	12116806	ZSXVDAXSVCUOEO-UHFFFAOYSA-N	308.319	0.850	0	40	DCAB	
CCn1nnc2c(=O)n(CC(=O)NCc3ccccc3)cnc21	13531492	XSDDIWQEMNOJNU-UHFFFAOYSA-N	312.333	0.324	0	40	DCAB	
CCn1nnnc1S[C@@H](C)C(=O)Nc1ncnc2nc[nH]c12	14197394	APBRZEDZHBHADF-LURJTMIESA-N	319.354	0.479	0	40	DCAB	
CC(=O)c1cccc(S(=O)(=O)NCCN2CCOCC2)c1	19232314	HOIPHOSRLMVZKO-UHFFFAOYSA-N	312.391	0.500	0	40	DCAB	
COCCN(CCOC)C(=O)COC(=O)c1cccc(C)c1N	26409617	WZWISIKBHTZVEG-UHFFFAOYSA-N	324.377	0.855	0	40	DCAB	
Cn1c(=O)n(C)c2nc(Cl)c(Cc3ccccc3)n2c1=O	28527023	RGQLQMKSPGRIJL-UHFFFAOYSA-N	304.737	0.976	0	40	DCAB	
CCNC(=O)[C@H](C)NC(=O)/C=C/C(=O)N(C)Cc1ccccc1	32736771	FQVBFIXUMYQLAS-NHAQELONSA-N	317.389	0.842	0	40	DCAB	
CN(Cc1ccn(-c2ccccc2)n1)Cc1cc(=O)[nH]c(=O)[nH]1	58265287	QEPPSXRODAKRSU-UHFFFAOYSA-N	311.345	0.881	0	40	DCAB	
Cc1nn(C)c(N2CCOCC2)c1CN[C@H]1CCCCNC1=O	58393601	XGGSIUACMRBJJK-AWEZNQCLSA-N	321.425	0.323	0	40	DCAB	
COCCNC(=O)Cn1c(N2CCCCC2)nc(C)cc1=O	65310911	PIMLKTPOGLLWFE-UHFFFAOYSA-N	308.382	0.305	0	40	DCAB	
CS(=O)(=O)N1CCN(Cn2nccc2-c2ccncc2)CC1	65522465	VVSALEJYOKLGTQ-UHFFFAOYSA-N	321.406	0.480	0	40	DCAB	
COCCN(C)C[C@@H]1CCCN1C(=O)C1=NN(C)C(=O)CC1	65554923	URKHKSCKKPBGBU-LBPRGKRZSA-N	310.398	0.164	0	40	DCAB	
Cc1nc(C)n(C[C@@H]2CCCCN2CCS(C)(=O)=O)n1	69597856	ASOSZLBHUIKLJV-ZDUSSCGKSA-N	300.428	0.794	0	40	DCAB	
O=C(CN1CCO[C@@H](Cn2cccn2)C1)Nc1ccncc1	69877721	WOFKAUVHJBAZOY-CQSZACIVSA-N	301.350	0.618	0	40	DCAB	
Cc1ccc(CN(C)C(=O)CN[C@@H]2CCc3ncnn3C2)o1	69922825	LOTWEBLCTJURAH-GFCCVEGCSA-N	303.366	0.743	0	40	DCAB	
O=C(NC[C@@H](O)Cc1ccccc1)C(=O)NCC(F)(F)F	70639400	ZUDYQMRXPAXIEI-JTQLQIEISA-N	304.268	0.385	0	40	DCAB	
CCCCn1nnnc1CN1CCC[C@@H](N2CCNC2=O)C1	71830571	UAHIQWHFCCVESY-GFCCVEGCSA-N	307.402	0.463	0	40	DCAB	
CS(=O)(=O)N(CC(F)(F)F)C1CCN(CCCO)CC1	71903178	GTBLPFJIECHLLX-UHFFFAOYSA-N	318.361	0.657	0	40	DCAB	
CN1CCC2(CC1)OC[C@@H](C(=O)O)N2C(=O)c1cccnc1	71980061	SHMPFHZELPPQFV-LBPRGKRZSA-N	305.334	0.429	0	40	DCAB	
Cc1nn(C)c(Cl)c1CN1CCO[C@@H](Cn2cncn2)C1	72267548	RACBEMYNCMUCRE-LLVKDONJSA-N	310.789	0.874	0	40	DCAB	
O=C(c1cccc([C@@H]2CCCN(CCO)C2)n1)N1CCOCC1	72358298	SAWMPGKHGSWIRI-CQSZACIVSA-N	319.405	0.726	0	40	DCAB	
Cn1ncc2c(=O)n(CC(=O)Nc3ccc4[nH]ncc4c3)cnc21	73572927	GRUXSBSNLMGJGB-UHFFFAOYSA-N	323.316	0.645	0	40	DCAB	
Cn1cccc1[C@H](O)CNC(=O)C(=O)NCCc1ccccc1	75155144	NRBIRDZVXUBDHB-OAHLLOKOSA-N	315.373	0.534	0	40	DCAB	
O=S(=O)(Cc1ccccc1)N1CCN(C[C@H](O)C2CC2)CC1	85467003	WLXYPXIGJUKUIA-INIZCTEOSA-N	324.446	0.905	0	40	DCAB	
CN(CC(=O)N1CCC[C@H](c2cn[nH]c2)C1)S(C)(=O)=O	89335393	ZJJVDCAQRJVZTN-JTQLQIEISA-N	300.384	0.007	0	40	DCAB	
Cc1nc2ncccc2c(=O)n1CCNC(=O)c1cccnc1	95474098	WZMJEOQRFDNVIM-UHFFFAOYSA-N	309.329	0.925	0	40	DCAB	biogenic
O=C(Cn1cn[nH]c1=O)N[C@@H]1CCCN(c2cccc(F)c2)C1	96007119	ZMMQVPTYDOSNKV-GFCCVEGCSA-N	319.340	0.496	0	40	DCAB	
Cn1cnc(S(=O)(=O)Nc2ccc3c(c2)C(=O)NCC3)c1	96025945	DPGGXAWIBXJBBH-UHFFFAOYSA-N	306.347	0.507	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@]12CCCN(C(=O)c1cnccn1)C2	96071560	KFUQONOMTDQLNW-CQSZACIVSA-N	324.406	0.507	0	40	DCAB	
C[C@@H]1CN(S(C)(=O)=O)C[C@]12CCN(Cc1cccnc1)C2=O	96201737	WUGWWSDMKKVONR-IUODEOHRSA-N	323.418	0.712	0	40	DCAB	
O=C(CCNC1Cc2ccccc2C1)N[C@@H]1CCS(=O)(=O)C1	97378086	WKORZMWVBGYEOA-CQSZACIVSA-N	322.430	0.437	0	40	DCAB	
CNS(=O)(=O)c1cccc(C(=O)OCc2cnn(C)c2)c1	98074071	YCZSBYLVGDBBHM-UHFFFAOYSA-N	309.347	0.685	0	40	DCAB	
O=C(NN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C12CC2)c1cccnc1	104105485	YGHPXWCLUHMOKS-FDYHWXHSSA-N	309.325	0.924	0	40	DCAB	
O=C(N1CCOCC1)N1C[C@@H]2CN(Cc3nccs3)C[C@@H]2C1	107196206	YMLFOTGUFHJSLU-BETUJISGSA-N	322.434	0.959	0	40	DCAB	
Cn1nnnc1SCC(=O)N1CC[C@@H](Oc2ccccn2)C1	238817210	BTHVHFLLKRLIOO-SNVBAGLBSA-N	320.378	0.377	0	40	DCAB	
Cn1nc2c(cc1=O)CN(C(=O)[C@@H]1C[C@H]3CCCC[C@H]3N1)CC2	252540189	OWHFUWGGERUSJV-KYOSRNDESA-N	316.405	0.586	0	40	DCAB	
COC[C@H]1CN(c2cc(C)ncn2)CCN(S(C)(=O)=O)C1	253480112	UZXGYTBELPHORQ-LBPRGKRZSA-N	314.411	0.129	0	40	DCAB	
Cc1c(CCC(=O)N2CC[C@](O)(CN3CCCC3)C2)cnn1C	257230828	GECGYEVTNQXCSU-KRWDZBQOSA-N	320.437	0.720	0	40	DCAB	
CC(=O)NCc1cnc([C@@H]2CCN(C(=O)c3ocnc3C)C2)[nH]1	257260778	LEHRQRTXYZMFJM-LLVKDONJSA-N	317.349	0.972	0	40	DCAB	
Cc1c(CCC(=O)N2CC[C@H](O)[C@]3(CCCO3)C2)cnn1C	257268759	MNAFCXOWYYRBLV-HOCLYGCPSA-N	307.394	0.804	0	40	DCAB	
CC(C)N1CC2(CN(Cc3cccnc3)C[C@@H]3C[C@@H](O)CN32)C1	514289786	OPCCTCGXGYIYLX-DLBZAZTESA-N	316.449	0.795	0	40	DCAB	biogenic,in-vitro
CNC(=O)[C@@]1(C)CCN(C(=O)Nc2cc3ccccn3n2)C1	563468254	QWHMLOBCIVCQLO-HNNXBMFYSA-N	301.350	1.324	0	40	DCAB	
CNC(=O)C1=NO[C@@]2(CCCN(c3nc(C)cc(C)n3)C2)C1	585101311	XIPRRZHVCNMJCW-HNNXBMFYSA-N	303.366	0.955	0	40	DCAB	
O=C(C1CC(F)C1)N1C[C@H]2CN(CCN3CCCC3)C(=O)[C@H]2C1	585107371	VSGGMKVGGJBURE-JYVUQVBGSA-N	323.412	0.747	0	40	DCAB	
CCCN(C(=O)c1cccnc1OC)[C@@H]1COC[C@@H](O)[C@H]1O	643551091	IUIKEFTXXNVFTD-UPJWGTAASA-N	310.350	0.063	0	40	DCAB	
Cn1cc(S(=O)(=O)NC[C@@]2(O)CCCc3occc32)cn1	1565522615	LSHIVWIVDALDEF-ZDUSSCGKSA-N	311.363	0.516	0	40	DCAB	
O=C1CNC(=O)N1C1CN(C[C@@H]2COc3ccccc3O2)C1	1849420870	VDBXVIJUQVWUEW-LLVKDONJSA-N	303.318	0.062	0	40	DCAB	
CCN=c1ccnc(N2CCN(c3ncc(F)cn3)CC2)[nH]1	1888843313	FIAXVMNRBIICPI-UHFFFAOYSA-N	303.345	0.586	0	40	DCAB	
O=C1CN(C2CN(C(=O)CSCc3ccccc3)C2)CCN1	1888864204	PXQZSECOLOOGJB-UHFFFAOYSA-N	319.430	0.562	0	40	DCAB	
c1cnn(-c2cc(N3CCN(c4cnccn4)CC3)ncn2)c1	1889139254	SYNACTWQEXWASS-UHFFFAOYSA-N	308.349	0.779	0	40	DCAB	
Cc1cnc(C(=O)N2CC[C@@H]3OCC(=O)N(C)C[C@H]3C2)cn1	2037984682	JYQIENTZYNLCQO-AAEUAGOBSA-N	304.350	0.104	0	40	DCAB	
N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	2560972	ZARXTZFGQZBYFO-JQWIXIFHSA-N	319.317	0.082	0	40	DCAB	endogenous,in-man
COc1ccc(NC(=O)CN(C)[C@@H]2CCS(=O)(=O)C2)cc1	6552268	FWHWCHMXJOIVJJ-GFCCVEGCSA-N	312.391	0.753	0	40	DCAB	
CC(C)(C)NC(=O)NC(=O)Cn1nnc(-c2ccccc2)n1	6906154	CPFQQMDYXHUQJG-UHFFFAOYSA-N	302.338	0.964	0	40	DCAB	
Nc1c(O)nc2s/c(=C\c3ccc(F)cc3)c(=O)n2c1=O	8782635	OPHNEXBJLBUQPF-YVMONPNESA-N	305.290	0.091	0	40	DCAB	
O=C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CCN1	54369714	YEOWBXKYNRELHW-UHFFFAOYSA-N	300.244	0.469	0	40	DCAB	
O=C(C1CC1)N1CCN(Cn2nnc3ccccc3c2=O)CC1	23640235	GKUVVXGOTYKYJW-UHFFFAOYSA-N	313.361	0.303	0	40	DCAB	
CS(=O)(=O)N[C@@H]1COC[C@@H]2CN(Cc3cccs3)C[C@@H]21	107203750	YFJDZYAQZZVRRB-WCFLWFBJSA-N	316.448	0.744	0	40	DCAB	
Cc1nnc(NC(=O)NC2CCN(S(C)(=O)=O)CC2)s1	43407484	HBBZMYWPSRSEDD-UHFFFAOYSA-N	319.412	0.392	0	40	DCAB	
C[C@@H]1CCCC[C@@H]1OCCNC(=O)Cn1nc(O)ccc1=O	48290495	JFJKNMAURPPISR-NEPJUHHUSA-N	309.366	0.660	0	40	DCAB	
COCCNC(=O)CN(C)S(=O)(=O)c1cccc(F)c1F	58283476	SFHQNULCFKMFLL-UHFFFAOYSA-N	322.333	0.348	0	40	DCAB	
C[C@H](C(=O)NCc1cnn(Cc2ccccc2)c1)S(C)(=O)=O	44952493	DLSGIJMCYNALEZ-GFCCVEGCSA-N	321.402	0.981	0	40	DCAB	
Cc1cccc2c(=O)n(CCC(=O)N(C)CC(N)=O)cnc12	44941635	LMKWZDYFDFDGKP-UHFFFAOYSA-N	302.334	0.039	0	40	DCAB	
COCCN1C[C@@H](C(=O)NC[C@@H]2Cc3ccccc3O2)CC1=O	46277570	DBJZYGUZOKSUPI-KBPBESRZSA-N	318.373	0.601	0	40	DCAB	
CC(=O)OC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(Cc3ccco3)C(=O)[C@H]12	409288438	HJSMKTDNPUMXBI-NFFDBFGFSA-N	317.297	0.651	0	40	DCAB	
NS(=O)(=O)c1ccc(C(=O)NCCSC(F)(F)F)o1	48782065	IMIDFVBDCULHKW-UHFFFAOYSA-N	318.298	0.910	0	40	DCAB	
COc1ccc(S(N)(=O)=O)cc1C(=O)Nc1cnn(C)c1	25305909	WKMQLJDRATXLOI-UHFFFAOYSA-N	310.335	0.328	0	40	DCAB	
O=C(O)CNC(=O)CNC(=O)Cn1ccc2cc(Cl)ccc21	71281865	PIHYJHFEPBOJNY-UHFFFAOYSA-N	323.736	0.612	0	40	DCAB	
Cc1cc(C(=O)N2CCN(CC(=O)NC3CC3)CC2)c(C)o1	14169178	PMBPIYVUGAWOKZ-UHFFFAOYSA-N	305.378	0.933	0	40	DCAB	
CCCn1c(SCC(=O)N2C[C@H](C)O[C@H](C)C2)n[nH]c1=O	14201379	KYELVDCVZXWYEP-AOOOYVTPSA-N	314.411	0.709	0	40	DCAB	
CS(=O)(=O)c1ccc(N2CCC(C(N)=O)CC2)c(F)c1	15443659	YPRZSALPENKYPD-UHFFFAOYSA-N	300.355	0.931	0	40	DCAB	
CCc1c(C(=O)N2CCN3C(=O)NC[C@@H]3C2)cnn1CC(C)C	96484887	VXDOZDREEWTPME-GFCCVEGCSA-N	319.409	0.951	0	40	DCAB	
CNC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)N[C@H](C)C2)cc1	70076743	RBLGUFOCTZKCGE-GHMZBOCLSA-N	311.407	0.417	0	40	DCAB	
Cc1ccc2c(Cn3nc(C(N)=O)ccc3=O)cc(=O)oc2c1	69419750	OPBGFIGMLNLKGY-UHFFFAOYSA-N	311.297	0.805	0	40	DCAB	
C[C@@H](C(N)=O)N1CCN(C(=O)CN2CCc3ccccc32)CC1	71821803	URIIJWROSNPJOE-ZDUSSCGKSA-N	316.405	0.067	0	40	DCAB	
CC(C)(C)[C@@H](CCO)NCC(=O)NC(=O)NCC(F)(F)F	95466601	SJYWIQZFNKQCOK-MRVPVSSYSA-N	313.320	0.761	0	40	DCAB	
C[C@H](C(=O)N[C@H]1CCS(=O)(=O)C1)N1Cc2ccccc2C1=O	85432561	ODOXBLGVCISOFR-PWSUYJOCSA-N	322.386	0.334	0	40	DCAB	
COCCN1CCC(CNC(=O)c2ccc(C(N)=O)cn2)CC1	89414412	RAURYXLRQSQARR-UHFFFAOYSA-N	320.393	0.269	0	40	DCAB	
Cc1nn2c(nc1=O)-c1ccccc1N1C(=O)CC[C@]12C(=O)O	89499469	KLCOQVAUBXCGFU-HNNXBMFYSA-N	312.285	0.492	0	40	DCAB	
CC(C)S(=O)(=O)[C@@H](C)C(=O)N1CCC[C@H](n2cncn2)C1	75583587	BZAKTUKRWBOISQ-RYUDHWBXSA-N	314.411	0.653	0	40	DCAB	
Cc1cc(C(=O)N2C[C@H](c3cnn(C)c3C)[C@@H](C(N)=O)C2)co1	527581248	UWJTUVJGWKTYCE-KGLIPLIRSA-N	316.361	0.971	0	40	DCAB	
COc1ccc([C@@H]2CC3(C)NC(=O)C2C(=O)N3)c(OC)c1OC	62001826	RLYRNVOTMWPCNV-BAJKAOOYSA-N	320.345	0.778	0	40	DCAB	biogenic
O=C(c1cccnc1)N1CCO[C@H](c2cc(CCO)[nH]n2)C1	72385203	RDTNFHJFQAFWPD-AWEZNQCLSA-N	302.334	0.553	0	40	DCAB	
CNc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1C(=O)O	217699368	MNKNRMYGBVEYHW-SECBINFHSA-N	314.363	0.884	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(CN)C(=O)O	218083875	GOWUMOXBLFACIF-YRGRVCCFSA-N	313.375	0.625	0	40	DCAB	
C[C@@H](Cn1cncn1)NC(=O)NCc1csc(N(C)C)n1	83214320	ZQGCYTXLOGHRQG-VIFPVBQESA-N	309.399	0.689	0	40	DCAB	
Cn1cccc(C(=O)NC[C@H](O)c2ccc3c(c2)CCO3)c1=O	85558943	ZKNNNZWLCXWSMM-AWEZNQCLSA-N	314.341	0.784	0	40	DCAB	
COCCN1C(=O)[C@@H]2C[C@@H](CN2C2COC2)Oc2ccccc21	96111936	VFSYAVDWUPHPGV-ZFWWWQNUSA-N	318.373	0.900	0	40	DCAB	biogenic,in-vitro
COCCN1CCOCC2(CCN(C(=O)c3c[nH]cn3)CC2)C1	96078167	DJSLGJVSAKDGTQ-UHFFFAOYSA-N	322.409	0.611	0	40	DCAB	
Cc1ccnc([C@H]2CCN(C(=O)Cn3nc(C)ccc3=O)C2)n1	257210406	BULZOAYYCNDXGC-ZDUSSCGKSA-N	313.361	0.666	0	40	DCAB	
O=C1CO[C@@H]2CCN(C(=O)c3ccc4ccccc4n3)C[C@@H]2N1	257257831	KRGFBRVLVCNIFF-LSDHHAIUSA-N	311.341	0.964	0	40	DCAB	
COC(=O)C[C@@H](NC(=O)c1ccc(=O)n(C)n1)c1ccccc1	24895284	WRGRDYJREHTEMQ-CYBMUJFWSA-N	315.329	0.815	0	40	DCAB	
CNC(=O)C[C@H]1CN(C(=O)CCn2nc(C)cc2C)C[C@@H]1OC	585278719	RHRPWMOSEAHDDY-KBPBESRZSA-N	322.409	0.500	0	40	DCAB	
CC(C)c1nnc2n1C[C@H](CNCCCS(C)(=O)=O)CC2	69892759	FJTWIPOSNZISCJ-LBPRGKRZSA-N	314.455	0.988	0	40	DCAB	
Cc1noc([C@@H]2COCCN2C(=O)c2ccc(C(=O)O)nc2)n1	776365716	MEUZVCAOHLYEJQ-NSHDSACASA-N	318.289	0.685	0	40	DCAB	
Cc1csc(=O)n1CC(=O)NCc1nnc2n1CCCCC2	44896791	BJYCBXMPTXAERN-UHFFFAOYSA-N	321.406	0.853	0	40	DCAB	
O=C(CCOc1cccc(F)c1)NC[C@@H]1COC[C@@H](O)[C@H]1O	1615129997	IAXTXNVDRFROBY-YVLXSGLVSA-N	313.325	0.079	0	40	DCAB	
COc1cccc(NC(=O)C[C@@H]2OCCN(CCN)C2=O)c1	17031528	ARUMXRUSDPKQAF-ZDUSSCGKSA-N	307.350	0.210	0	40	DCAB	
COCCn1nnnc1[C@@H](c1ccccc1)N1CCN(C)CC1	19589912	RPQJVONMARYFJR-OAHLLOKOSA-N	316.409	0.656	0	40	DCAB	
Cn1nc(C(=O)NC[C@@H]2COc3ccccc3O2)ccc1=O	9452689	LFQBBIRJLWSWMS-SNVBAGLBSA-N	301.302	0.350	0	40	DCAB	
CCOC(=O)C1=CN(C[C@@H]2CCCO2)S(=O)(=O)N=C1C	1889096834	KKNALMFNPCJYQA-JTQLQIEISA-N	302.352	0.634	0	40	DCAB	
CCc1ccc(NC(=O)CSc2nncc(=O)n2N)cc1	4338063	WTMFJJCUWSLHIV-UHFFFAOYSA-N	305.363	0.645	0	40	DCAB	
COc1ccc(N2C[C@@H](NC(=O)NCCO)CC2=O)cc1OC	4479773	QLTZFCLXVGNYJV-JTQLQIEISA-N	323.349	0.101	0	40	DCAB	
Cc1ccc(S(N)(=O)=O)cc1NC(=O)c1ccc(O)nn1	4625771	WPOIVDADZDYOMP-UHFFFAOYSA-N	308.319	0.390	0	40	DCAB	
Cn1cc([C@H]2CCCN(C(=O)c3ccc(=O)n(C)n3)C2)cn1	1775965483	YGENCKWXRJXVIW-NSHDSACASA-N	301.350	0.534	0	40	DCAB	
COc1ccccc1C(=O)N1CCN(S(=O)(=O)C2CC2)CC1	42383976	QAVTYAPZBKQXPL-UHFFFAOYSA-N	324.402	0.945	0	40	DCAB	
O=C(CN1CC(C(=O)N2CCOCC2)C1)NCc1ccccc1	2298112676	XTDRIDCEKINOKA-UHFFFAOYSA-N	317.389	0.093	0	40	DCAB	
CCOc1ccc(OC[C@H](O)CN2C(=O)CN(C)C2=O)cc1	40465549	OUCMBQAVYKRIPP-LLVKDONJSA-N	308.334	0.719	0	40	DCAB	
O=C([C@H]1C[C@H](O)CN1)N1CCN(c2cccc(Cl)c2)CC1	20434240	JUFWSTBDMAHEJE-UONOGXRCSA-N	309.797	0.711	0	40	DCAB	
CC(C)(C)NC(=O)COc1ccc(CNn2nnnc2N)cc1	359914	WLVGQXFRJBBXBO-UHFFFAOYSA-N	319.369	0.293	0	40	DCAB	
CCOCCCNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O	2952129	UONYUSSJPAIGTE-UHFFFAOYSA-N	319.361	0.623	0	40	DCAB	
Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1-c1ccccc1N	6061975	XZJRQMICJSDCKL-UHFFFAOYSA-N	310.317	0.556	0	40	DCAB	
CCn1c(N)c(N(C)CCOc2ccccc2)c(=O)[nH]c1=O	7735877	NLBPLUIGYDBAFT-UHFFFAOYSA-N	304.350	0.654	0	40	DCAB	
C[C@@H]1CCCCN1C(=O)Cn1nnn(-c2cccs2)c1=O	10812866	PHBMIIWROGLEST-SNVBAGLBSA-N	307.379	0.892	0	40	DCAB	
COC(=O)C[C@H]1C(=O)NCCN1c1ncnc2ccsc12	12908608	ZZBMKOOTALAOQP-VIFPVBQESA-N	306.347	0.559	0	40	DCAB	
CCCNC(=O)CNC(=O)c1ccc(OCC(=O)NCC)cc1	25467730	TVEISUGRNJJMHF-UHFFFAOYSA-N	321.377	0.458	0	40	DCAB	
Cc1cc(NC(=O)CN2CCN(c3cnccn3)CC2)no1	27629274	SIGWFYOYQPTYOA-UHFFFAOYSA-N	302.338	0.534	0	40	DCAB	
O=C1CN(CC(=O)Nc2ccnn2Cc2cccs2)CCN1	28932873	VGDDCLDTBHVEOU-UHFFFAOYSA-N	319.390	0.363	0	40	DCAB	
CC(=O)NCCNC(=O)CN(C)CCCOc1ccccc1	29853676	WGZKEUWMQOYSPX-UHFFFAOYSA-N	307.394	0.640	0	40	DCAB	
COC(=O)[C@@H](C)N(C(=O)C(C)(C)C)[C@H]1CCS(=O)(=O)C1	32641301	HPZDCJUKMKHBBP-ZJUUUORDSA-N	305.396	0.610	0	40	DCAB	
COc1ccc(N2C(=O)C[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	32912477	VATWDXNNZQSYIC-BXKDBHETSA-N	311.359	0.854	0	40	DCAB	
C[C@@H](C(=O)N1CCN(Cc2ccncc2)CC1)n1cncn1	45198511	XMSNMCNAKDEXGL-ZDUSSCGKSA-N	300.366	0.579	0	40	DCAB	
O=C(NCCCn1nc2n(c1=O)CCCC2)Nc1ccncc1	47160636	LHLLJRZHTDPLNE-UHFFFAOYSA-N	316.365	0.988	0	40	DCAB	
O=C(Cn1nnc2ccccc21)/N=c1/[nH]nc(-c2ccccn2)[nH]1	53525944	GNAHLVOQTWQQDA-UHFFFAOYSA-N	320.316	0.672	0	40	DCAB	
COc1ccc(CN(C)Cc2cc(=O)n(C)c(=O)n2C)cc1	56640776	DRGRFPWGNJRDQD-UHFFFAOYSA-N	303.362	0.725	0	40	DCAB	
O=C(NC[C@H]1CCN(CCN2CCOCC2)C1)Nc1cn[nH]c1	65449579	URVUNCVJNLKYFR-CYBMUJFWSA-N	322.413	0.185	0	40	DCAB	
Cc1nn(C)c(C)c1CCC(=O)N(C)[C@H]1CCS(=O)(=O)C1	65604395	PDVVGJGPBYNFDP-LBPRGKRZSA-N	313.423	0.615	0	40	DCAB	
O=C1CO[C@H]2CN(Cc3ncc[nH]3)C[C@H]2N1Cc1cccnc1	67897136	RGPPJWYSUNVLHE-KGLIPLIRSA-N	313.361	0.417	0	40	DCAB	biogenic,in-vitro
COc1cccc(N2CCO[C@H](C(=O)NCCN(C)C)C2)c1	72356791	RMGQTNIEHCSJLL-HNNXBMFYSA-N	307.394	0.578	0	40	DCAB	
O=C(c1ccc(OCC2CC2)nc1)N1CCN(CCO)CC1	75604522	PZJBLIOFYBBBCT-UHFFFAOYSA-N	305.378	0.621	0	40	DCAB	
CN(C)c1nc(N)nc(CN2CCC[C@H](N3CCCC3)C2)n1	77315329	WYLGOMRRXULLCC-LBPRGKRZSA-N	305.430	0.580	0	40	DCAB	
CCCNC(=O)CNC(=O)Nc1cnn(C[C@@H]2CCCO2)c1	79885356	DNTAVWAWOORSMA-LBPRGKRZSA-N	309.370	0.710	0	40	DCAB	
CC[C@@H](NC(=O)[C@@H]1CNC(=O)N1)c1ccc2c(c1)OCCO2	89947845	MRMSVLDIPOHLFQ-MNOVXSKESA-N	305.334	0.707	0	40	DCAB	
CS(=O)(=O)N1CCN(c2ccc(-n3cccc3)nn2)CC1	90607793	CRRVEFPIPYSZCG-UHFFFAOYSA-N	307.379	0.349	0	40	DCAB	
CN(C)c1ccc([C@@H](O)CNC(=O)c2cccn(C)c2=O)cc1	90611664	CLXUFNIZEKTVMV-HNNXBMFYSA-N	315.373	0.915	0	40	DCAB	
NC(=O)[C@@H]1COCCN1C(=O)c1ccc(OCC2CC2)cc1	91781834	MKCBJRYIABBDJX-AWEZNQCLSA-N	304.346	0.802	0	40	DCAB	
O=C1[C@@H](N2CCN(CCO)CC2)CCCN1c1ccccc1	95397640	RQMDBJGQFHQOCL-INIZCTEOSA-N	303.406	0.792	0	40	DCAB	
CSCC[C@@H]1NC(=O)c2ccccc2N(CC(=O)O)C1=O	96033024	OAFSBQGYOZOAIS-JTQLQIEISA-N	308.359	0.969	0	40	DCAB	
CNC(=O)CN1CCOC[C@]2(CCCN(Cc3ccco3)C2)C1	96049475	BAOLKOVXRYHATH-KRWDZBQOSA-N	321.421	0.940	0	40	DCAB	
COCCN1CC[C@@]2(CCCN(Cc3nccn3C)C2)C1=O	96223989	ITPPJDQUJQDCOQ-MRXNPFEDSA-N	306.410	0.881	0	40	DCAB	
COCCNC(=O)CNC(=O)[C@@H]1C[C@H]1c1c(F)cccc1F	96407454	WBCXQFNEBBXAFS-NXEZZACHSA-N	312.316	0.947	0	40	DCAB	
CSc1cncc(N2CCN(Cc3n[nH]c(C)n3)CC2)n1	97095844	TYNCSOGIZTVRGQ-UHFFFAOYSA-N	305.411	0.947	0	40	DCAB	
CO[C@H]1O[C@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	224907220	RTVWBDNQHISFHI-QPSDPIORSA-N	304.295	0.173	0	40	DCAB	
Cn1nc(-c2cnccn2)cc1CNC(=O)c1ccc(=O)oc1	239611967	FGJCQDLAJSTQOB-UHFFFAOYSA-N	311.301	0.760	0	40	DCAB	
CN1CCN(C(=O)CCn2ncc3ccccc32)C[C@H]1C(N)=O	257224253	FAYSAHFKLCHIJN-AWEZNQCLSA-N	315.377	0.054	0	40	DCAB	
CC(=O)N1CCC[C@@H]1c1cncc(CNC(=O)c2cc[nH]n2)n1	257290288	QCHCMGDWYLQAMB-CQSZACIVSA-N	314.349	0.813	0	40	DCAB	
O=C(O)c1cccc(O[C@@H]2CN(C(=O)c3cc[nH]n3)C[C@H]2O)c1	257315978	VDOYRENEHBZYGF-CHWSQXEVSA-N	317.301	0.372	0	40	DCAB	
CN(C)c1nccnc1[C@@H]1CN(C(=O)Cn2ccnc2)CCO1	257322254	WFEXIBSIOUHZED-LBPRGKRZSA-N	316.365	0.339	0	40	DCAB	
COc1ccc(NC(=O)C(C)(C)C(=O)O)cc1-n1cnnn1	519700050	FSNHAKMGABKXEC-UHFFFAOYSA-N	305.294	0.720	0	40	DCAB	
Cc1ccc(NC(=S)N(C)[C@H]2CS(=O)(=O)C[C@H]2O)cc1	575421251	NXYQBFFVSYJLPS-NWDGAFQWSA-N	314.432	0.782	0	40	DCAB	
CC1(C)C[C@@H](S(=O)(=O)NCC[C@]2(O)CCCOC2)CO1	585123414	PSYYSOLLUAIHFO-DGCLKSJQSA-N	307.412	0.405	0	40	DCAB	
Cn1cccc(C(=O)N2CCN(c3cnsn3)CC2)c1=O	585148751	GGVGGNIVVVDSDG-UHFFFAOYSA-N	305.363	0.199	0	40	DCAB	
COCc1cn(C[C@H]2OC[C@H](O)[C@H]2NCC2CCCCC2)nn1	1549159175	GNRUJQQYJTWUIR-ARFHVFGLSA-N	324.425	0.723	0	40	DCAB	
Cn1cnc(C(=O)N2CC[C@@]3(C[C@H]3C(=O)NC3CCC3)C2)n1	1565550220	UVMRIOAQHISEKQ-XHDPSFHLSA-N	303.366	0.336	0	40	DCAB	
O=C(NC1CCC1)[C@@H]1CCc2c(C(=O)N3CCC3)ncn2C1	2055771943	LTGXOWNUUSFXQJ-LLVKDONJSA-N	302.378	0.960	0	40	DCAB	
NC(=O)NC(=O)COC(=O)COc1ccc2ccccc2c1	2634296	WZPLPVGWGFVSFZ-UHFFFAOYSA-N	302.286	0.957	0	40	DCAB	
Cc1cc(C)nc(N2N=C(CSc3nnnn3C)CC2=O)n1	4502286	IFUXEAPWKKEPTN-UHFFFAOYSA-N	318.366	0.502	0	40	DCAB	
CCc1ccc(N2C(=O)[C@@H]3NN=C(C(=O)OC)[C@@H]3C2=O)cc1	4889084	NCEUTQXYMUSLCC-GHMZBOCLSA-N	301.302	0.239	0	40	DCAB	
Cc1ccc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c(C)c1	8588392	LPJDXGFDSQNNAF-UHFFFAOYSA-N	309.347	0.789	0	40	DCAB	
C[C@H](NC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)c1ccccn1	8710857	KTVMNISRKIFRDF-NSHDSACASA-N	324.340	0.962	0	40	DCAB	
CCCc1cc(CNC(=O)[C@H](C)N2C(=O)NC(C)(C)C2=O)on1	12192439	VNVYDKWTWQVSNY-VIFPVBQESA-N	322.365	0.962	0	40	DCAB	
CCNC(=O)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2	12342490	HDJWASWYGRDTBE-UHFFFAOYSA-N	301.346	0.987	0	40	DCAB	
Cc1ccc2oc(=O)n(CC(=O)Nc3nc(C)n(C)n3)c2c1	36752614	ILJRRZVAHGIQAZ-UHFFFAOYSA-N	301.306	0.979	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)CC(F)(F)F	42723755	RGITVKBJXZMBQU-QMMMGPOBSA-N	302.318	0.869	0	40	DCAB	
CCS(=O)(=O)N1CCC(NC(=O)c2ccc(C)nc2)CC1	42811175	ANRZDQHLWBOLEO-UHFFFAOYSA-N	311.407	0.934	0	40	DCAB	
C[C@@H](C(=O)NC[C@@H]1CCCO1)n1nnc2ccccc2c1=O	44450445	REKHINOJSRCMOE-QWRGUYRKSA-N	302.334	0.648	0	40	DCAB	
NC(=O)CC1CCN(C(=O)c2cnc3n(c2=O)CCS3)CC1	49392523	TUCDZXPTAKOCRO-UHFFFAOYSA-N	322.390	0.077	0	40	DCAB	
NC(=O)[C@@H](NC(=O)CN1CCCCCC1=O)c1ccccc1	55312186	QQCKAIQTCGGXEV-HNNXBMFYSA-N	303.362	0.732	0	40	DCAB	
NS(=O)(=O)c1ccc(C(=O)NC[C@@H]2Cc3ccccc3O2)o1	56892506	GGPIFWWWCNISPF-JTQLQIEISA-N	322.342	0.661	0	40	DCAB	
CC(=O)N1CCC[C@H]1C(=O)N[C@H]1CCc2nnc(C(C)C)n2C1	65493606	YATDDJNPIHGIIX-STQMWFEESA-N	319.409	0.843	0	40	DCAB	
O=C1CN(C(=O)CN2CCC(c3ccccc3)CC2)CCN1	65530517	BFFSPDKGKAHHCJ-UHFFFAOYSA-N	301.390	0.824	0	40	DCAB	
O[C@@H](COCc1ccco1)Cn1nnnc1-c1ccccn1	66738102	DAQOAHLNFDYSKM-LLVKDONJSA-N	301.306	0.906	0	40	DCAB	
Cc1cc(N(C)C)nc(N2CCO[C@@H](Cn3cccn3)C2)n1	69454003	XNSWXKYWTJNZED-CYBMUJFWSA-N	302.382	0.953	0	40	DCAB	
CNC(=O)CN1CCC(NC(=O)N2C[C@H](C)O[C@H](C)C2)CC1	69455634	CMNTUJMJBRZLAG-TXEJJXNPSA-N	312.414	0.016	0	40	DCAB	
Cc1nn(C)c(C)c1NC(=O)[C@@H](C)N1CCO[C@H](CN(C)C)C1	69665555	XKINAPNVCBZSFL-ZIAGYGMSSA-N	323.441	0.626	0	40	DCAB	
COCCNC(=O)NCc1cccc(CN2CCN(C)CC2)c1	69846379	JMEZRLUBQNFACF-UHFFFAOYSA-N	320.437	0.880	0	40	DCAB	
NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cnn(-c2ccccc2)c1	71832838	REQBPMZVELLCMA-ZDUSSCGKSA-N	320.374	0.511	0	40	DCAB	
COCCN1CC[C@H](CNC(=O)c2ccc(N(C)C)nc2)C1	71841837	MBHRDFKLRPNZCA-CYBMUJFWSA-N	306.410	0.846	0	40	DCAB	
CNC(=O)c1cnc(/C=C/c2cn(C)c(=O)n(C)c2=O)s1	72313376	AZVLLXQFFYPHGN-SNAWJCMRSA-N	306.347	0.071	0	40	DCAB	
CC(=O)N(C)Cc1cncc([C@H]2CCCN2CC(=O)N(C)C)n1	72366119	PSKMWQSUIFGBDM-OAHLLOKOSA-N	319.409	0.680	0	40	DCAB	
CC[C@@H]1CN(C(=O)Cn2cc(C)cn2)C[C@H]1N1CCOCC1	84735925	PLAQNNJGVCEGRN-HUUCEWRRSA-N	306.410	0.761	0	40	DCAB	
Cn1cc(CN2CCN3C(=O)N(c4ccccn4)C[C@H]3C2)cn1	85436164	JQDBNFSDVBNYQY-CQSZACIVSA-N	312.377	0.942	0	40	DCAB	biogenic,in-vitro
O=C(O)[C@@H]1COCCN1C(=O)c1cc(Cl)c2c(c1)OCO2	88373587	GGQKMJLWOLWWGD-VIFPVBQESA-N	313.693	0.994	0	40	DCAB	
CN1CCCN(S(=O)(=O)c2cc(Cl)cnc2N)CC1	91028152	OZHVCHIIICVRQR-UHFFFAOYSA-N	304.803	0.643	0	40	DCAB	
CN1CC2(CCN(C(=O)Cc3ccccn3)CC2)OCC1=O	96070202	QHIICHXHLXHERF-UHFFFAOYSA-N	303.362	0.474	0	40	DCAB	
C[C@@H]1CN(C(=O)[C@@H]2C[C@H]2c2cnn(C)c2)C[C@@H]1N1CCOCC1	107057572	CPDDEVQMVJGBTP-BVUBDWEXSA-N	318.421	0.703	0	40	DCAB	
CN1Cc2ccc(NC(=O)[C@@H]3CSCCC(=O)N3)cc2C1=O	226753291	XFMOGZZAIUSSGD-LBPRGKRZSA-N	319.386	0.832	0	40	DCAB	
O=C(CNS(=O)(=O)c1ccc(F)cc1)NC[C@H]1CCCO1	243549847	OJQVSUGKOYBYNS-LLVKDONJSA-N	316.354	0.399	0	40	DCAB	
CCS(=O)(=O)N1C[C@@H]2CCC[C@@](O)(c3nccn3C)[C@H]2C1	248080072	AHSFADNVQJLCJP-OBJOEFQTSA-N	313.423	0.689	0	40	DCAB	
O=C(CN1CCOCC1)NCc1ccnc([C@@H]2CCCO2)n1	257202308	ALFMGZJMFRJXDV-ZDUSSCGKSA-N	306.366	0.277	0	40	DCAB	
CNC(=O)[C@H]1CN(C(=O)c2cc3cc(F)ccc3n2C)CCN1	257218787	DEKOQCHYFZLTMS-GFCCVEGCSA-N	318.352	0.477	0	40	DCAB	
CCc1nnsc1C(=O)N[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O	257235925	HACHDBXWHUBEEO-IJLUTSLNSA-N	310.423	0.818	0	40	DCAB	
CCN(Cc1ccncc1)C[C@]1(O)CCN(C(=O)CNC)C1	257247755	JAHYGVNEALVHCK-MRXNPFEDSA-N	306.410	0.086	0	40	DCAB	
CNC(=O)CCc1cccc([C@@H]2CCCN(C(=O)CO)C2)n1	257249565	JIXNSXXSZCFBHJ-GFCCVEGCSA-N	305.378	0.459	0	40	DCAB	
COc1cccc(F)c1CN1CCN(C(C)=O)C[C@@H](C(N)=O)C1	257338163	YWFJUKNDXPVWCZ-LBPRGKRZSA-N	323.368	0.600	0	40	DCAB	
Cc1ocnc1C(=O)NC[C@@]1(O)CCCN(c2ncccn2)C1	257341765	ZLXGEVKKPMXQMQ-HNNXBMFYSA-N	317.349	0.534	0	40	DCAB	
COc1cccc(S(=O)(=O)N2CC[C@](OC)(C(=O)O)C2)c1	530150533	NGPPKUOOICVQET-CYBMUJFWSA-N	315.347	0.559	0	40	DCAB	
Cc1cccc2nc(N3C[C@@H](C(N)=O)[C@H](C(N)=O)C3)sc12	585141617	YALUABBPDINOQM-RKDXNWHRSA-N	304.375	0.628	0	40	DCAB	
O=C(Cn1ncccc1=O)N1[C@H]2CC[C@H]1CC(n1cncn1)C2	827887000	GOOCOBBSXJYATK-RYUDHWBXSA-N	314.349	0.230	0	40	DCAB	
C[C@H](C(=O)NS(=O)(=O)N1CCOCC1)c1ccccc1F	72310657	CEHPIIUIRFZUJH-JTQLQIEISA-N	316.354	0.622	0	40	DCAB	
CCc1nc([C@H]2CCCN2C(=O)CN2CSCC2=O)no1	76044066	WUYLLFNPTNHLOF-SECBINFHSA-N	310.379	0.828	0	40	DCAB	
Cc1nc([C@H]2CCCN2C(=O)[C@@H]2CCCN(C(N)=O)C2)no1	76043738	JLVNOBWSNILJGO-GHMZBOCLSA-N	307.354	0.832	0	40	DCAB	
Cn1nc2c(cc1=O)CN(C[C@H](O)COCc1ccco1)CC2	78616205	FXZNPWLYKALJHN-ZDUSSCGKSA-N	319.361	0.309	0	40	DCAB	
Cc1c(Br)cnn1CC(=O)NN1CCN(C)CC1	2780367	YARIKUZRBBQFPL-UHFFFAOYSA-N	316.203	0.233	0	40	DCAB	
c1ccc(-n2cnc(OCc3n[nH]c(Cn4cncn4)n3)n2)cc1	3125221	ASQAJQLVQDLKAX-UHFFFAOYSA-N	323.320	0.604	0	40	DCAB	
O=C(CN1CCN(CCO)CC1)N1CCc2sccc2C1	22816297	WSGIKFPZNPROET-UHFFFAOYSA-N	309.435	0.243	0	40	DCAB	
CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@H](C)N)C(C)C)C(=O)O	105729728	RFJNDTQGEJRBHO-GARJFASQSA-N	301.387	0.090	0	40	DCAB	
CCOC(=O)CN1CCN(Cc2nnc3n2CCCCC3)CC1	42596836	RMRCDDDZCSZTCT-UHFFFAOYSA-N	321.425	0.685	0	40	DCAB	
Cn1cc(NC(=O)Cn2cc(Br)ccc2=O)cn1	25310643	DKLCFMYNRNRXGI-UHFFFAOYSA-N	311.139	0.983	0	40	DCAB	
CN(C1CCN(C(=O)c2ccccc2O)CC1)S(C)(=O)=O	58299707	FQFCCQRDQMEVTB-UHFFFAOYSA-N	312.391	0.888	0	40	DCAB	
O=C(NCCN1CCOCC1)[C@H]1CC(=O)N(c2ccccc2)C1	21346348	FBTLBMVRGXSPAM-AWEZNQCLSA-N	317.389	0.488	0	40	DCAB	
CS(=O)(=O)CCSc1nnnn1Cc1cccs1	48598239	ABQXVAOBYOEOGE-UHFFFAOYSA-N	304.422	0.920	0	40	DCAB	
C/C(NCCCO)=C1/C(=O)NC(=O)N(c2ccc(C)cc2)C1=O	6160918	DFQHZQDZFFWINN-ACCUITESSA-N	317.345	0.824	0	40	DCAB	
CN(Cc1nnc2n1CCC2)C(=O)N[C@H]1CCCCNC1=O	65447728	UFZHOWZGLHCLFC-JTQLQIEISA-N	306.370	0.034	0	40	DCAB	
COc1cc(CNC(=O)[C@H](C)SC)ccc1OCC(N)=O	65479148	DGEXZEDPMJLCFK-VIFPVBQESA-N	312.391	0.927	0	40	DCAB	
COc1cc(C(C)=O)ccc1OCC(=O)NCC(=O)NC(C)C	9256198	MMZFCQGXFRVUSK-UHFFFAOYSA-N	322.361	0.917	0	40	DCAB	
CCS(=O)(=O)N1CCC(C(=O)Nc2cnn(C)c2)CC1	25306417	DYJTXLAJQNXEKT-UHFFFAOYSA-N	300.384	0.420	0	40	DCAB	
O=C(CC(=O)NCCc1ccncc1)NCCc1ccncc1	4710200	ACUBWCVWJYTQMQ-UHFFFAOYSA-N	312.373	0.884	0	40	DCAB	
Cc1cccn2c(=O)cc(CN[C@@H]3CCc4ncnn4C3)nc12	69873110	XGUQJMOPOLKDQW-GFCCVEGCSA-N	310.361	0.699	0	40	DCAB	
COC(=O)[C@]12CCC[C@@H]1CN(CC(=O)NCC(F)(F)F)C2	97082962	OUEYHVGXDIKKQU-SKDRFNHKSA-N	308.300	0.940	0	40	DCAB	
CCN1CCC(NC(=O)CN[C@H](C)Cn2cc(C)cn2)CC1	72267518	MVVYRLLOVGZNFX-CQSZACIVSA-N	307.442	0.770	0	40	DCAB	
Cn1ccnc1C(=O)NCC1CCN(C(=O)C(F)(F)F)CC1	84321891	GLTWXBHRITXKLX-UHFFFAOYSA-N	318.299	0.951	0	40	DCAB	
Cc1ccc(N2CCC[C@@H](NC[C@H](O)Cn3cccn3)C2)nn1	95373369	FAPYZMQGWRUMMQ-CABCVRRESA-N	316.409	0.601	0	40	DCAB	
OC[C@]12COCCN1CCN(c1nccc(C(F)(F)F)n1)C2	1548525081	SASGAUVEQLYXNT-GFCCVEGCSA-N	318.299	0.379	0	40	DCAB	
Cc1c[nH]nc1CN1C[C@H](c2cnn(C)c2C)[C@@H](C(N)=O)C1	527587325	KGIUJXORDJWLRF-OLZOCXBDSA-N	302.382	0.461	0	40	DCAB	
CC(C)(C)OC(=O)N[C@H]1CCN(c2nccn3c(=O)[nH]nc23)C1	72238905	RLCWPEPSNSRIJM-VIFPVBQESA-N	320.353	0.521	0	40	DCAB	
Cc1nc2n(n1)CCN(C(=O)Cc1ccc3c(c1)OCO3)C2	72339946	WNDYWHLZRUZWEX-UHFFFAOYSA-N	300.318	0.900	0	40	DCAB	
CC(C)CNC(=O)C(=O)Nc1ccc2c(c1)N(C)C(=O)CO2	40268692	KUOMYSJKBALAFO-UHFFFAOYSA-N	305.334	0.753	0	40	DCAB	
Cc1nc(CN2C[C@@]3(CCN(C(=O)CCO)C3)CC2=O)cs1	96239445	MQGHGNSWWSYHLE-HNNXBMFYSA-N	323.418	0.785	0	40	DCAB	
Cn1ccnc1CN1C[C@H]2[C@H](N3CCOCC3)COC[C@H]2C1	96186824	GYXDTULPKJLRKG-RBSFLKMASA-N	306.410	0.199	0	40	DCAB	
CCS(=O)(=O)N1Cc2ccnn2C[C@@H](c2nc(C)no2)C1	96188875	VSFRAFUBBFJROC-JTQLQIEISA-N	311.367	0.524	0	40	DCAB	
CN(C1CCOCC1)[C@H]1CCN(C(=O)c2ccon2)CC[C@@H]1O	257256638	KMHYCTPGKIUWIX-GJZGRUSLSA-N	323.393	0.751	0	40	DCAB	
Cc1cc(N)cc([C@H]2CN(C(=O)CN3CCCC3)CCO2)n1	257319196	VRFGVYITEOBABA-OAHLLOKOSA-N	304.394	0.968	0	40	DCAB	
CN[C@@H]1CO[C@@H]2CCN(C(=O)c3nccn3C)C[C@@H]2C[C@@]1(C)O	257254434	KDAYNYJASDVMLO-VPWBDBDCSA-N	322.409	0.010	0	40	DCAB	
O=C(Cc1cccs1)N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O	257285233	PGFGHHUSDICVRD-UMVBOHGHSA-N	310.419	0.631	0	40	DCAB	
CNC(=O)C[C@@H]1CN(C(=O)c2cnc(C)nc2C)C[C@@H]1OC	585277117	KCPDYCDIRADEJK-YPMHNXCESA-N	306.366	0.317	0	40	DCAB	
CNC(=O)COc1ccc(CNC(=O)c2ccc[nH]c2=O)cc1	71820038	SAACPSDACMTPCN-UHFFFAOYSA-N	315.329	0.430	0	40	DCAB	
Cn1c(=O)[nH]c2cc(C(=O)N3CC[S@@](=O)C(C)(C)C3)ccc21	88292768	BNMAWEMPJDFFCX-QFIPXVFZSA-N	321.402	0.850	0	40	DCAB	
COCCN[C@@H]1CSC2(C1)CN(C(=O)C1=CC=NC(=O)C1)C2	2056223742	DBVIYIBTZAMWHF-LBPRGKRZSA-N	323.418	0.236	0	40	DCAB	
CC(C)Cn1c(=O)c2sccc2n2c(=O)n(CC(N)=O)nc12	35514511	XTQXCNVEAFGFET-UHFFFAOYSA-N	321.362	0.014	0	40	DCAB	
O=C(N[C@H]1C[C@@H](CO)[C@H](O)C1)c1cc(-c2ccccc2)n[nH]1	85468452	UZYPTTZDNVZLMP-SLEUVZQESA-N	301.346	0.938	0	40	DCAB	
Cc1nc(N2CCN(S(C)(=O)=O)CC2)cc(C(F)(F)F)n1	225733929	OIUHOOAFSNKMDS-UHFFFAOYSA-N	324.328	0.885	0	40	DCAB	
O[C@@H](COC[C@@H]1CCCO1)CN1CCN(c2ncccn2)CC1	40459274	CUQYVDZAWARQTN-CABCVRRESA-N	322.409	0.155	0	40	DCAB	
O=C(NCCN1CCOCC1)[C@@H]1CCCN(c2ncccn2)C1	20649916	XZHUGRFPURPHFT-CQSZACIVSA-N	319.409	0.141	0	40	DCAB	
Cc1n[nH]c([C@@H]2CN(C(=O)[C@H](C)Oc3cccnc3)CCO2)n1	76045662	SORGCCZIRXDEAQ-GWCFXTLKSA-N	317.349	0.876	0	40	DCAB	
COc1ccc2nnc(CCC(=O)Nc3ccn(C)n3)n2n1	79474200	ONFFCRWMEJGBHF-UHFFFAOYSA-N	301.310	0.438	0	40	DCAB	
COCCNC(=O)Cn1nc(-c2ccc(C)cc2)ccc1=O	2965209	LMVCPZVVJMNASK-UHFFFAOYSA-N	301.346	0.981	0	40	DCAB	
C[C@@H]1C[C@@H]1C(=O)N1CCN(c2ncnc3c2cnn3C)CC1	23462328	XKDJWXHCVZJHOG-MNOVXSKESA-N	300.366	0.668	0	40	DCAB	
O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1nc[nH]n1	19851980	UFTGDNZBHTUGAQ-UHFFFAOYSA-N	300.727	0.871	0	40	DCAB	
CCNC(=O)[C@H](C)NC(=O)c1ccc(OC)c(OC)c1OC	26009026	OCUQNHNCEFZVFQ-VIFPVBQESA-N	310.350	0.967	0	40	DCAB	
CCN(C(=O)c1cc(Cl)c2c(c1)OCO2)[C@@H]1CC(=O)NC1=O	58244852	QJCJYYLRLDGZGW-SECBINFHSA-N	324.720	0.946	0	40	DCAB	
C[C@](O)(CN1CCO[C@H](Cn2cncn2)C1)c1ccccc1	71876614	DVDMNTXGLFFSEQ-HOTGVXAUSA-N	302.378	0.887	0	40	DCAB	
Cc1cc(NC(=O)CCS(=O)(=O)C[C@H]2CCCO2)no1	44909273	KMAUECAWEKPJSA-SNVBAGLBSA-N	302.352	0.905	0	40	DCAB	
Cc1cc(CN2CCN(C(=O)NC[C@H]3CCCO3)CC2)on1	48261812	XIFKYABISKNKLV-CYBMUJFWSA-N	308.382	0.989	0	40	DCAB	
Cc1cc(NC(=O)CN2CCN(c3ncccn3)CC2)no1	36235064	ZANGANJPRPOSTF-UHFFFAOYSA-N	302.338	0.534	0	40	DCAB	
COCCCNS(=O)(=O)c1cc2c(cc1C)NC(=O)CO2	20491709	GORSRFGCWWKKIP-UHFFFAOYSA-N	314.363	0.641	0	40	DCAB	
CC(C)Cn1c(N)c(C(=O)CN(C)CC2CC2)c(=O)[nH]c1=O	48367301	DKIUKCSQVPNNCI-UHFFFAOYSA-N	308.382	0.299	0	40	DCAB	
CCN(CC)C(=O)COC(=O)c1n[nH]c(=O)c2ccccc12	6649427	NMBYOZMGHIMEKV-UHFFFAOYSA-N	303.318	0.948	0	40	DCAB	
O=C(OCC(=O)N1CCN(c2ncccn2)CC1)c1ccco1	7197499	XOCNXTAFKQWCLO-UHFFFAOYSA-N	316.317	0.575	0	40	DCAB	
Cc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N(C)C)cc1	19795908	FWJKEFOXAHCCPX-STQMWFEESA-N	317.432	0.496	0	40	DCAB	
Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@]1(O)C(=O)N=C(O)N=C1O	9419146	UQFYLRYNPANMIO-UHFFFAOYSA-N	316.273	0.072	0	40	DCAB	
CC[C@H]1CN(S(C)(=O)=O)CC[C@@H]1NCc1nccn1C	84736439	GKGDHGPPHPNFDR-RYUDHWBXSA-N	300.428	0.570	0	40	DCAB	
C[C@H](Oc1ccc(N(C)C(N)=O)cc1)C(=O)N1CCOCC1	72268103	OBOZOMWKBYWVHX-NSHDSACASA-N	307.350	0.828	0	40	DCAB	
NS(=O)(=O)N1CCN(Cc2ccn(C3CCCC3)n2)CC1	95418514	VSAXFUQZERJLFT-UHFFFAOYSA-N	313.427	0.319	0	40	DCAB	
CNC(=O)CNC(=O)[C@@]12CCC(=O)N1c1ccccc1S2	95469719	LWHHANRHMILIED-AWEZNQCLSA-N	305.359	0.478	0	40	DCAB	
COc1ccc([C@@H](O)CN2CCc3c(nnn3C)C2)cc1OC	70503658	CFNNBTKQGWIEBL-AWEZNQCLSA-N	318.377	0.924	0	40	DCAB	
Cc1cc(C)n(CCCC(=O)N2CCO[C@@](C)(C(N)=O)C2)n1	72379723	SOFFXBALDJOEKF-OAHLLOKOSA-N	308.382	0.383	0	40	DCAB	
CC(=O)N1CCCC[C@@H]1c1cc(C(=O)N2CCOCC2)[nH]n1	72380458	QOPWEQAHROWURC-CQSZACIVSA-N	306.366	0.956	0	40	DCAB	
O=C1CCCC(=O)N1CCS(=O)(=O)NCc1ccsc1	38586574	HLMDFNUVWFLYOQ-UHFFFAOYSA-N	316.404	0.707	0	40	DCAB	
O=C(NCCN1CCOCC1)c1csc(-c2cnccn2)n1	44123838	YCQCMGFEMGEEIO-UHFFFAOYSA-N	319.390	0.662	0	40	DCAB	
CCNC(=O)[C@H](C)NS(=O)(=O)CC1(C(=O)OC)CCCC1	519790816	PHTCPJXCRSEZGS-JTQLQIEISA-N	320.411	0.164	0	40	DCAB	
CS(=O)(=O)N1CCC[C@]2(CCN(Cc3ccncc3)C2=O)C1	96224448	GAYHEXYFUYQVDN-HNNXBMFYSA-N	323.418	0.856	0	40	DCAB	
Cn1nnc(-c2ccc(OCC(=O)NCc3ccccn3)cc2)n1	96232755	NPGMJCQDVXUNJV-UHFFFAOYSA-N	324.344	0.967	0	40	DCAB	
O=C1[C@H]2CN(S(=O)(=O)C3CC3)C[C@H]2CN1Cc1cccnc1	96245081	FOQOCGXQMDCIGK-OCCSQVGLSA-N	321.402	0.464	0	40	DCAB	
CS(=O)(=O)N1CCOCC12CCN(Cc1ccco1)CC2	96048921	KUPQHFYSINZCDC-UHFFFAOYSA-N	314.407	0.906	0	40	DCAB	
CCO[C@H]1CN(S(=O)(=O)c2cn(C)cn2)Cc2cccn2C1	248051920	RETKCAITOIKCKU-CYBMUJFWSA-N	324.406	0.831	0	40	DCAB	
CC1CCN(CC(=O)N2CC[C@H]3OCC(=O)N(C)[C@H]3C2)CC1	257227125	FNUISRXPIMSIDV-UONOGXRCSA-N	309.410	0.176	0	40	DCAB	
O=C(Cn1ncccc1=O)N1CC[C@H](Oc2ccncc2)C1	253473646	WXGSZSNRBISKTB-ZDUSSCGKSA-N	300.318	0.318	0	40	DCAB	
Cc1nc(-c2ccnn2C)cc([C@@H]2CCN(S(C)(=O)=O)C2)n1	257232515	GLFHJINVSHTHLL-LLVKDONJSA-N	321.406	0.934	0	40	DCAB	
Cc1nn(C)c(C)c1CC(=O)N1CC[C@@]2(CCCO2)[C@@H](O)C1	257340912	ZIBPHIPPRIKXJM-HOCLYGCPSA-N	307.394	0.722	0	40	DCAB	
O=C1N[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1nc2ccccc2[nH]1	575423870	SETZMCQDFLWRFE-QWRGUYRKSA-N	306.347	0.254	0	40	DCAB	
CNC(=O)CC[C@@]1(OC)CCCN(C(=O)Cn2cc(C)cn2)C1	585277127	KELAZPUEHBVJGA-INIZCTEOSA-N	322.409	0.725	0	40	DCAB	
CC(C)C(=O)N1Cc2cncn2[C@H](C(=O)N2CCCCO2)C1	585095983	IDXJURWIOGAEMB-ZDUSSCGKSA-N	306.366	0.976	0	40	DCAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)c1ccc2c(c1)OCO2	585288214	RQGLHXZUWOULLT-DFBGVHRSSA-N	323.345	0.916	0	40	DCAB	
CCOC[C@H]1CCS(=O)(=O)C12CN(C1CCOCC1)C2	585103535	PNCPXZRVMIGFOJ-GFCCVEGCSA-N	303.424	0.691	0	40	DCAB	
Cc1cc(NC(=O)C2CCN(c3ccc(=O)n(C)n3)CC2)on1	85470926	CHPCBJUZCLWDHH-UHFFFAOYSA-N	317.349	0.932	0	40	DCAB	
Cc1nc(CNC(=O)c2cccc(-c3nc(=O)o[nH]3)c2)n[nH]1	1558695041	KNMLVNFRURESMT-UHFFFAOYSA-N	300.278	0.386	0	40	DCAB	
CNC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)NC)[C@H]1c1ccccc1	169652599	VFXUVORYQMYBIP-LOUJCGABSA-N	318.373	0.218	0	40	DCAB	
CN([C@H]1CCN(c2ncnc3ncccc23)C1)S(C)(=O)=O	1888855961	ZPBFODJBLFOUBY-JTQLQIEISA-N	307.379	0.495	0	40	DCAB	
NCC(=O)NCC(=O)Nc1ccc(OC(F)F)c(Cl)c1	40850823	RUOXQAMWVZJWBD-UHFFFAOYSA-N	307.684	0.955	0	40	DCAB	
CN1CCO[C@@H]2CN(C(=O)Cc3ccc(F)cn3)CC[C@@H]2C1	1565549341	PTSVKDOORZDZPT-IUODEOHRSA-N	307.369	0.942	0	40	DCAB	
COc1cc(OC)nc(N2CCOC[C@]3(CC(=O)N(C)C3)C2)n1	1565541724	VPFQRGMOWUMTEV-HNNXBMFYSA-N	322.365	0.179	0	40	DCAB	
Cc1ccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1C	4270158	YEHBQNNEDCOLGJ-UHFFFAOYSA-N	323.374	0.502	0	40	DCAB	
O=C([C@H]1CN(c2ccncn2)CCO1)N1CCC(F)(F)CC1	2086881890	WABOHANAJGYEFU-LLVKDONJSA-N	312.320	0.940	0	40	DCAB	
Cc1cc(N2CCN(Cc3nnc(C)o3)CC2)nc(N(C)C)n1	2298183852	LMIUEMJLSRPTNP-UHFFFAOYSA-N	317.397	0.865	0	40	DCAB	
NC(=O)c1ccc(CN(C(=O)c2ccc(=O)[nH]n2)C2CC2)cc1	31168991	OXDQOSDTKGQZGZ-UHFFFAOYSA-N	312.329	0.674	0	40	DCAB	
O=S(=O)(CCNC[C@H]1C[C@H]2C=C[C@H]1C2)N1CCOCC1	101542921	MIQTXCCNDCUZQW-MELADBBJSA-N	300.424	0.450	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H]1C(=O)NCCc1cccc(F)c1	32715889	OFFURJKNYAILGS-CYBMUJFWSA-N	314.382	0.908	0	40	DCAB	
Cc1cccc(N2C(=O)C[C@H](SC[C@@H](N)C(=O)O)C2=O)c1	376959	HBIKEUQQQJEUEJ-MNOVXSKESA-N	308.359	0.772	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCCCC[C@@H](N)C(=O)O)cc1	1644612	FRJAAXSHLGSWAP-GFCCVEGCSA-N	300.380	0.856	0	40	DCAB	
CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NCCO	2453497	YEWDDWUABJHLIK-UHFFFAOYSA-N	305.338	0.860	0	40	DCAB	
COc1cc(/C=C2\C(=O)NC(=N)N2C)ccc1OCC(=O)O	4784163	GYQUFWUACKQXSM-WEVVVXLNSA-N	305.290	0.496	0	40	DCAB	
CC(=O)O[C@@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C)OC(C)=O	4831484	XNZDDCYYLSDAMR-YHIXANTKSA-N	318.322	0.753	0	40	DCAB	
CCNC(=O)CN(c1ccc(OCC)cc1)S(C)(=O)=O	4851523	XYPZZPRGHTXUQQ-UHFFFAOYSA-N	300.380	0.987	0	40	DCAB	
CC(=O)NC(=S)Nc1ccc(S(=O)(=O)NC(C)=O)cc1	6856964	HIGRPOBBNIABCX-UHFFFAOYSA-N	315.376	0.344	0	40	DCAB	
CC(=O)N(CCS(=O)(=O)N1CCCC1)Cc1cccnc1	9340278	YOPRYVLVCMQAAV-UHFFFAOYSA-N	311.407	0.856	0	40	DCAB	
O=S1(=O)N=C(NCc2nnc3ccccn23)c2ccccc21	10382821	GZYNNVNQXVYEAI-UHFFFAOYSA-N	313.342	0.968	0	40	DCAB	
COCCNC(=O)Cn1nc(-c2ccc(C)s2)cc(N)c1=O	19217496	SHTYYEYJWOFBPK-UHFFFAOYSA-N	322.390	0.625	0	40	DCAB	
Cc1ccc(NC(=O)C[C@@H](C(=O)O)N2CCNCC2)c(C)c1	22461858	JRWHLCRBVLSWNE-AWEZNQCLSA-N	305.378	0.990	0	40	DCAB	
O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)C1CC1	23041341	GMGZKAMGSHOGQK-UHFFFAOYSA-N	324.402	0.734	0	40	DCAB	
O=C(NCCn1ncccc1=O)Nc1ccc2c(c1)OCO2	23137085	QXKMTCCGLXSJSX-UHFFFAOYSA-N	302.290	0.794	0	40	DCAB	
C[C@H](CNC(=O)NCc1ccc2c(c1)OCO2)N1CCOCC1	31052554	SZGLGCOZSBQAOO-GFCCVEGCSA-N	321.377	0.935	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc(CNC(=O)[C@@H]2CCCO2)s1	32865712	MEKPNTOWVFIJGT-JTQLQIEISA-N	318.420	0.794	0	40	DCAB	
COC(=O)C1=CCCCC[C@@H](N2CC3OC2O3)[C@H]1C(=O)OC	33848912	JPFOBFOIRMPWHL-AKUZOMFGSA-N	311.334	0.790	0	40	DCAB	
Cc1noc(C)c1CCC(=O)NC[C@H]1CCS(=O)(=O)C1	44457114	PABFSRCCNPBKSC-LLVKDONJSA-N	300.380	0.775	0	40	DCAB	
CC(C)CN1CCO[C@@H](CNC(=O)C2=NN(C)C(=O)CC2)C1	44893837	CHIQDFRSEANCEG-LBPRGKRZSA-N	310.398	0.068	0	40	DCAB	
CN(CC(=O)NCCc1ccccn1)c1ncnc2[nH]cnc12	47403047	YWTZSVPKCNZNMZ-UHFFFAOYSA-N	311.349	0.543	0	40	DCAB	
C[C@@H](C(=O)NC[C@@H]1CCCO1)S(=O)(=O)c1nccs1	49103236	AOCUYSTVWILKNN-IUCAKERBSA-N	304.393	0.601	0	40	DCAB	
CS(=O)(=O)N1CCN(c2ccccc2NC(N)=S)CC1	57327840	UJBKYOJAHNBJBL-UHFFFAOYSA-N	314.436	0.424	0	40	DCAB	
CCNC(=O)NC(=O)CSc1nnnn1CC(F)(F)F	58289894	IRGONRBOMIBFCQ-UHFFFAOYSA-N	312.277	0.173	0	40	DCAB	
CCn1cc(S(=O)(=O)N(CC(=O)O)CC(C)C)nc1C	62742526	QEGISOQENBDYBF-UHFFFAOYSA-N	303.384	0.943	0	40	DCAB	
Cc1nnc2n1C[C@@H](NC(=O)c1ccc(-n3cccn3)nc1)CC2	65530343	TYUHXMBKHKQPMT-ZDUSSCGKSA-N	323.360	0.912	0	40	DCAB	
CCCNC(=O)NCCC(=O)N1CCN(c2ncccn2)CC1	65625956	MQJFOADGAGHCAS-UHFFFAOYSA-N	320.397	0.225	0	40	DCAB	
CCOC(=O)[C@@H]1C(=O)NC[C@@H]1c1cc(OC)c2c(c1)OCO2	66091585	QTMQEUMTOMGEOS-SKDRFNHKSA-N	307.302	0.817	0	40	DCAB	
CCOc1ccnc(N2CCN(C(=O)[C@H]3CCOC3)CC2)n1	69514060	VTKASOUHPRSDLK-LBPRGKRZSA-N	306.366	0.560	0	40	DCAB	
C[C@@H]1Oc2ccccc2N(CCC(=O)Nc2nnn[nH]2)C1=O	69535184	XLGNYNLUIJROFN-QMMMGPOBSA-N	302.294	0.342	0	40	DCAB	
Cc1nc(C)n(C[C@@H]2CCCN(CC(=O)N3CCOCC3)C2)n1	69846234	FEXSPIZJVZQLQL-OAHLLOKOSA-N	321.425	0.466	0	40	DCAB	
O=C(NCCn1nc(-n2cccn2)ccc1=O)c1ccncc1	70640946	HYLSXXBXBUVJJK-UHFFFAOYSA-N	310.317	0.254	0	40	DCAB	
O=C1CN(C(=O)[C@@H]2CCCN(Cc3cccc(F)c3)C2)CCN1	71839317	LGZUAPWGLQBRIK-CQSZACIVSA-N	319.380	0.996	0	40	DCAB	
CN(C)c1cc2c(nn1)CCN(C(=O)c1cn3cccnc3n1)C2	71860217	DVYSQDRNZORCOX-UHFFFAOYSA-N	323.360	0.784	0	40	DCAB	
CC1(C)C(=O)NCCN1C(=O)c1ccc(N2CCOC2=O)cc1	72277481	WDFRQMJQINMVKY-UHFFFAOYSA-N	317.345	0.994	0	40	DCAB	
CC(C)C(=O)N1CCc2c(nc(N3CCOCC3)[nH]c2=O)C1	72346900	DMJGRRHAHFUGBU-UHFFFAOYSA-N	306.366	0.147	0	40	DCAB	
COC(=O)CC1CCN(C(=O)CNC(=O)c2cnccn2)CC1	72404958	WIDVGGZRPTXYPT-UHFFFAOYSA-N	320.349	0.008	0	40	DCAB	
C[C@H]1CN=C(N2CCN(C(=O)CNCC(F)(F)F)CC2)S1	73118463	LOEDXWKEIQTIKC-VIFPVBQESA-N	324.372	0.774	0	40	DCAB	
Cc1cc2c(cc1C)O[C@H](C(=O)Nc1ccn(CC(N)=O)n1)C2	79696224	UYMHVNMLNUGLPC-ZDUSSCGKSA-N	314.345	0.927	0	40	DCAB	
COCc1nn(CCN2C(=O)COc3ccccc32)c(=O)o1	96003435	VAAGGWRZQDGITQ-UHFFFAOYSA-N	305.290	0.408	0	40	DCAB	
O=S(=O)(C1CC1)N1Cc2nccn2C[C@H](Cn2cncn2)C1	96188665	XCRVJSIQGLXPSY-LLVKDONJSA-N	322.394	0.099	0	40	DCAB	
COCCn1c2c(ccc1=O)C[C@@H](NC[C@H]1CCOC1)CC2	96189682	OQALBXYGWDSOBY-HIFRSBDPSA-N	306.406	0.978	0	40	DCAB	
Cc1nc2ccccc2c(N2CCN3C(=O)C(=O)NC[C@@H]3C2)c1C	97085990	NIFKQTLWBAGLHS-CYBMUJFWSA-N	324.384	0.999	0	40	DCAB	
Cc1noc(C)c1CN1C[C@H](OCC(=O)N(C)C)[C@H]2COC[C@H]21	107201216	GBBAULANOYSIGJ-ZNMIVQPWSA-N	323.393	0.595	0	40	DCAB	
CCCC(=O)NCC(=O)Nc1cnc(N2CCOCC2)nc1	206719237	UBEOYLPEUISYSR-UHFFFAOYSA-N	307.354	0.168	0	40	DCAB	
COc1cc(OC)cc(OCC(=O)NCCN2CCOCC2)c1	218892235	KPYUOLKDYZKLFJ-UHFFFAOYSA-N	324.377	0.531	0	40	DCAB	
Cc1oncc1CN1CCN(S(=O)(=O)N2CCCC2)CC1	238913524	SJJGVQLSILBYNR-UHFFFAOYSA-N	314.411	0.441	0	40	DCAB	
O=C(Cc1ccccc1F)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257243659	IHYWCSZKRSEWPH-HUUCEWRRSA-N	308.353	0.272	0	40	DCAB	
Cc1nc(O)cc([C@@H]2CN(C(=O)c3cn(C)nc3C)CCO2)n1	257263298	LPDZUFZIWYRGHM-ZDUSSCGKSA-N	317.349	0.746	0	40	DCAB	
COc1ccc(CN(C)C[C@@]2(O)CCN(C(=O)CCN)C2)cc1	257318571	VOMYVTOHNYGCBZ-KRWDZBQOSA-N	321.421	0.439	0	40	DCAB	
NCC1(NS(=O)(=O)[C@@H]2C[C@H]2c2ccccc2)CCOCC1	528057384	UWFZLXCYLSCKSR-UONOGXRCSA-N	310.419	0.970	0	40	DCAB	
O=C(NC1CC1)c1noc([C@H]2CCCN2CCn2ccnc2)n1	548025219	ZFBJAKVTGYUTJX-GFCCVEGCSA-N	316.365	0.995	0	40	DCAB	
CCOc1cc(N2CC[C@H](n3cc(C(=O)O)nn3)C2)ncn1	564321625	NFYJTDPXLYOFBT-VIFPVBQESA-N	304.310	0.616	0	40	DCAB	
Cn1cc(-c2cc(CNC(=O)N3CCNC3=O)ccn2)cn1	575618247	KOSUGSSIBLMVRC-UHFFFAOYSA-N	300.322	0.717	0	40	DCAB	
CCc1noc([C@@H](C)N2CC[C@@H](N3CCN(C(C)=O)CC3)C2)n1	1045993726	ZKTBJESKWAJOMM-TZMCWYRMSA-N	321.425	0.931	0	40	DCAB	
CN([C@@H]1CCN(c2ncnc(C3CC3)c2F)C1)S(C)(=O)=O	1888844303	SPHNKNPUXVGTAD-SNVBAGLBSA-N	314.386	0.963	0	40	DCAB	
CS(=O)(=O)NC1CC2(CCN(C(=O)CC3(O)CCC3)C2)C1	2056214956	NBAQPBDCXDTISP-UHFFFAOYSA-N	316.423	0.222	0	40	DCAB	
CCN=c1ccnc(N2CCN(CCn3cc(C)cn3)CC2)[nH]1	2086882954	DPPGRNCBNMJDEN-UHFFFAOYSA-N	315.425	0.657	0	40	DCAB	
CCN1CCO[C@@H](CC(=O)Nc2ccc3c(c2)OCO3)C1=O	541691	YQTMGAMMIKDXOD-ZDUSSCGKSA-N	306.318	0.991	0	40	DCAB	
CCNC(=O)N1[C@@H](CC(=O)OCC)C(=O)N[C@@H]2CCCC[C@H]21	4195999	SQEFPRNRXQHVOA-UTUOFQBUSA-N	311.382	0.781	0	40	DCAB	
CN(C(=O)[C@H]1CCCC[C@H]1C(=O)O)[C@H]1CCS(=O)(=O)C1	5576387	YKGNFQSXCHNISB-GARJFASQSA-N	303.380	0.523	0	40	DCAB	
COc1ccc(CCN2C(=O)CC(=O)NC2=S)cc1OC	6679032	MSPRDGVAHUZLIS-UHFFFAOYSA-N	308.359	0.880	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(c2ncccn2)CC1	7376256	OYTPDJSMOIQMGD-UHFFFAOYSA-N	323.378	0.592	0	40	DCAB	
CCOC(=O)N1CCN([C@@H](C)c2nc(N)nc(N(C)C)n2)CC1	12811321	VMKRWANLSXGHCE-JTQLQIEISA-N	323.401	0.355	0	40	DCAB	
CCN1CCN(C(=O)c2cccc(NS(C)(=O)=O)c2)CC1	13681080	DXAKVDHWRIMDJB-UHFFFAOYSA-N	311.407	0.836	0	40	DCAB	
Cc1cnc2n(c1=O)[C@H](CC(=O)NC[C@H]1CCCO1)CS2	14032019	UCIKSRQITKYECZ-GHMZBOCLSA-N	309.391	0.884	0	40	DCAB	
CCCOc1ccc(N2C(=O)C[C@@H](NCC(N)=O)C2=O)cc1	20529046	AHXZPLHXOUTBGV-GFCCVEGCSA-N	305.334	0.182	0	40	DCAB	
CCN1CCN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC1	20608786	QLCKRDILCTWKFC-UHFFFAOYSA-N	315.373	0.837	0	40	DCAB	
Cc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)n1C	26522430	UOZLVPUBTUGEMR-UHFFFAOYSA-N	321.402	0.953	0	40	DCAB	
CCOC(=O)C1CCN([C@H](C)C(=O)NC(=O)NC2CC2)CC1	27342868	WHHCOXWZKLQYLT-SNVBAGLBSA-N	311.382	0.638	0	40	DCAB	
CC1(C)NC(=O)N(CCN2C(=O)NC3(CCCC3)C2=O)C1=O	31437569	LIONUDFNYHLGCN-UHFFFAOYSA-N	308.338	0.181	0	40	DCAB	
O=C1C[C@H](C(=O)NC[C@H]2CCS(=O)(=O)C2)c2ccccc2N1	44723182	RTTSAQRDKGFSDF-PWSUYJOCSA-N	322.386	0.663	0	40	DCAB	
O=C(Cn1nc2ccccn2c1=O)N[C@H]1CCN2CCCC[C@H]12	44941771	BYTIKICLGOHNRW-QWHCGFSZSA-N	315.377	0.239	0	40	DCAB	
COc1cccc(S(=O)(=O)[C@H](C)C(=O)N2CCOCC2)c1	44947722	UTOGIHWXEMDDPS-LLVKDONJSA-N	313.375	0.716	0	40	DCAB	
C[C@H]1CN(CCNC(=O)N(C)Cc2cnn(C)c2)C[C@@H](C)O1	44967781	NIJKEKNTYVIJAA-BETUJISGSA-N	309.414	0.671	0	40	DCAB	
O=C(c1ccsc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	49428080	HDVPEILHORPKNW-GFCCVEGCSA-N	314.432	0.693	0	40	DCAB	
C[C@@H](C(=O)N1CCN(C[C@H](O)C(C)(C)C)CC1)n1ccnc1	69770357	BHIJCXRBSFKNMR-KBPBESRZSA-N	308.426	0.995	0	40	DCAB	
CC(C)(O)CN1CCN(C(=O)Cn2nnc3ccccc32)CC1	69947144	WGTPPVOJEXPMOX-UHFFFAOYSA-N	317.393	0.346	0	40	DCAB	
CC[C@@H]1CN(CC(=O)Nc2c(C)n[nH]c2C)CCN1C[C@@H](C)O	71877548	LLNNGOPJLMHJCG-BXUZGUMPSA-N	323.441	0.742	0	40	DCAB	
O=C(Nc1nncc(-c2ccccc2)n1)N1CCO[C@H](CO)C1	75105161	ATIXRGHIXDNIPS-LBPRGKRZSA-N	315.333	0.764	0	40	DCAB	
Cc1ccc(F)c(-n2nnnc2CNC[C@@H]2CN(C)CCO2)c1	75133287	NNHCLFWVSNDTQW-GFCCVEGCSA-N	320.372	0.530	0	40	DCAB	
CC(C)OC(=O)[C@@H](C)NC(=O)c1nc2ccccc2c(=O)[nH]1	83996198	XTOJNNCTIRINSO-SECBINFHSA-N	303.318	0.993	0	40	DCAB	
CC(C)N1CCOC[C@@]2(C1)CN(S(=O)(=O)C1CC1)CCO2	96049763	PURPFXFQISHGKL-CQSZACIVSA-N	318.439	0.290	0	40	DCAB	
COc1cc(N2C[C@@H]3COC[C@]3(c3nnc(C)o3)C2)ncn1	96208751	HYQXYSJHSZPGNI-QMTHXVAHSA-N	303.322	0.581	0	40	DCAB	
C[C@@H](NC(=O)CN(C)[C@H]1CCS(=O)(=O)C1)c1ccccc1	107353527	XIEASSRDCIKGFP-OCCSQVGLSA-N	310.419	0.983	0	40	DCAB	
CC(C)CN1CCO[C@@H](CNC(=O)N[C@H](C)Cn2cccn2)C1	107573679	MITDBDPRNMGZKN-CABCVRRESA-N	323.441	0.928	0	40	DCAB	
OCCN(CCO)C[C@H](O)COCC[C@H]1C[C@H]2CC[C@H]1C2	252505064	IZBYPEFUOYFAOY-VGWMRTNUSA-N	301.427	0.477	0	40	DCAB	
CC(=O)N[C@@H]1CN(C(=O)Cc2c(F)cccc2Cl)C[C@H]1O	257202062	AKHNHCLPTSOBKQ-CHWSQXEVSA-N	314.744	0.729	0	40	DCAB	
O=C1CNC(=O)N1CC(=O)N1CCC[C@@H]1CCc1ccncc1	257216236	CTQUCKGLDXLZEP-CYBMUJFWSA-N	316.361	0.557	0	40	DCAB	
Cc1ncsc1C(=O)NC[C@]1(O)CCN(c2cnccn2)C1	257236712	HDITWPPGQDWAPA-CQSZACIVSA-N	319.390	0.613	0	40	DCAB	
O=C(CCCn1cncn1)N1CCC[C@H](c2ccnc(O)n2)C1	257305608	SQTIGUSZHNDNIH-LBPRGKRZSA-N	316.365	0.960	0	40	DCAB	
CC(=O)N1CCOC[C@@]2(CC[C@@H](CNCc3ccncc3)O2)C1	306131276	JZXDOBCPBIRXKS-DLBZAZTESA-N	319.405	0.968	0	40	DCAB	
C[C@@H](NC(=O)c1ccccc1)c1nnc(SCC(N)=O)n1C	409129645	VJLZCQBKYYWYOB-SECBINFHSA-N	319.390	0.884	0	40	DCAB	
O=C([C@@H](O)c1cccnc1)N1CCC[C@@H]1c1ccc(O)nn1	530081515	YOFIZULUWHQIFK-OCCSQVGLSA-N	300.318	0.974	0	40	DCAB	
COc1nc(N2CCCC2)nc(-n2nnc(C(C)=O)c2C)n1	108083	CPQSEPWTDBIABD-UHFFFAOYSA-N	303.326	0.572	0	40	DCAB	
CCOC(=O)[C@@H](C)Oc1cccc2c(=O)n(CC(N)=O)ccc12	2712259	ICYCIPCWUMWUNL-SNVBAGLBSA-N	318.329	0.817	0	40	DCAB	
O=C(C[C@@H](NCc1cccnc1)C(=O)O)NCc1ccco1	4116959	YHDFOYHIYSZPLK-CYBMUJFWSA-N	303.318	0.924	0	40	DCAB	
COc1ccc(NC(C)=O)cc1S(=O)(=O)NCC(=O)O	4204632	GCVTVGACEFASLT-UHFFFAOYSA-N	302.308	0.017	0	40	DCAB	
Nc1nc2ncc(COc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1	4706270	UFXDQTVHQVOABV-UHFFFAOYSA-N	313.273	0.573	0	40	DCAB	
CO[C@@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@H](NC(C)=O)[C@@H]1O	5181581	SZNIHFUZKXFSMY-VNAATALASA-N	323.345	0.338	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccn(C)n2)cc1	5336062	AOYZXXBNQVVBCE-UHFFFAOYSA-N	308.363	0.923	0	40	DCAB	
CS(=O)(=O)c1ccc(NC(=O)CN2CSCC2=O)cc1	6879499	VHKAZNIIXBEDIC-UHFFFAOYSA-N	314.388	0.562	0	40	DCAB	
CCCNC(=O)CSc1nnc2[nH]c(=O)c3c(n12)CCCC3	9520615	NZJKAAKLIOEYTJ-UHFFFAOYSA-N	321.406	0.915	0	40	DCAB	
CN(C)c1nc(N)nc(CSc2ncnc3c2cnn3C)n1	11685677	IQNVXXLHCVXJOU-UHFFFAOYSA-N	317.382	0.489	0	40	DCAB	
Cc1ccc(C)c(S(=O)(=O)NCCn2ncccc2=O)c1	11856391	VVHKFAHQDSMTMW-UHFFFAOYSA-N	307.375	0.839	0	40	DCAB	
CN(C)S(=O)(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	19203403	CSUFHGPICLEJKB-GFCCVEGCSA-N	311.363	0.560	0	40	DCAB	
Cn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(Cl)cc1)NC(=O)N2	20729073	REFSHMBSPGVEEK-VIFPVBQESA-N	306.709	0.952	0	40	DCAB	
CC(=O)N1CCCN([C@@H](C)c2nc(N)nc(N(C)C)n2)CC1	27565524	KRJAKBITCNYMSM-JTQLQIEISA-N	307.402	0.135	0	40	DCAB	
C[C@@H](c1ccc(S(C)(=O)=O)cc1)N(C)CC(=O)NC(N)=O	30004342	OKBQLUWKFLPCRA-VIFPVBQESA-N	313.379	0.278	0	40	DCAB	
Cc1ccc(S(N)(=O)=O)cc1C(=O)NCCCn1cccn1	30168199	KMWYUJVKIVVFCQ-UHFFFAOYSA-N	322.390	0.659	0	40	DCAB	
CS(=O)(=O)NCCCNC(=O)c1ccc2c(c1)OCCO2	31217516	DUDCFEFGPZWLHN-UHFFFAOYSA-N	314.363	0.127	0	40	DCAB	
C[C@@]1(C(=O)N[C@@H]2CCS(=O)(=O)C2)Oc2ccccc2N=C1O	36358861	IJNKAUBCJRJPMD-OTYXRUKQSA-N	324.358	0.729	0	40	DCAB	
C[C@H]1CN(C(=O)C[C@@H]2CSc3nccc(=O)n32)C[C@H](C)O1	36662509	CEHKDKGCFYOZBU-GARJFASQSA-N	309.391	0.916	0	40	DCAB	
CS(=O)(=O)NCCN1CCN(c2ccccc2F)CC1	38590859	UAHRCKYTSRSCTK-UHFFFAOYSA-N	301.387	0.497	0	40	DCAB	
CCN(CC(=O)c1c(N)n(CC)c(=O)[nH]c1=O)C1CCCCC1	40468767	WNUHTEBXOTYSKP-UHFFFAOYSA-N	322.409	0.976	0	40	DCAB	
C[C@H]1C[C@H](C)CN(C(=O)c2n[nH]c3c2CS(=O)(=O)CC3)C1	41120890	PKFGNPFVSXYWTI-UWVGGRQHSA-N	311.407	0.999	0	40	DCAB	
COc1ccc(NC(=O)N2CCN(S(C)(=O)=O)CC2)cn1	44950925	LWKLVBUWNMYMRZ-UHFFFAOYSA-N	314.367	0.199	0	40	DCAB	
O=C(NC[C@H]1CCS(=O)(=O)C1)N(C[C@@H]1CCOC1)C1CC1	44968221	GEQFVISXVBXTQG-NEPJUHHUSA-N	316.423	0.632	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)N[C@@H]1CCOc2ccccc21	47595146	MIPLVTJPPIPAER-ZYHUDNBSSA-N	310.375	0.997	0	40	DCAB	
COC(=O)CCCN(C)S(=O)(=O)N1C[C@H](C)O[C@@H](C)C1	51768905	WUYYZFJVQRQFKG-QWRGUYRKSA-N	308.400	0.225	0	40	DCAB	
CCn1nnnc1-c1ccc(OC)c(S(=O)(=O)NC2CC2)c1	57279498	UWMIFVVHSHHTRS-UHFFFAOYSA-N	323.378	0.809	0	40	DCAB	
COC(=O)[C@@H]1CCCCN1S(=O)(=O)c1c(C)nn(C)c1C	58266958	DFBDSDSGNJEFBE-NSHDSACASA-N	315.395	0.753	0	40	DCAB	
O=C(N[C@@H]1CCN(C2CC2)C1)[C@@H]1CCCN(C(=O)C2CC2)C1	58421048	NCRLLQIQJBMJGZ-ZIAGYGMSSA-N	305.422	0.988	0	40	DCAB	
Cc1nc(C)n(C[C@H]2CCCN2C[C@H](O)Cn2cccn2)n1	69521345	GVDBLGYOFHHGLO-CABCVRRESA-N	304.398	0.617	0	40	DCAB	
Cn1cc(CN[C@H]2CS(=O)(=O)C[C@@H]2N2CCCCC2)cn1	69620173	ALNJXDMZEDWIBV-KBPBESRZSA-N	312.439	0.161	0	40	DCAB	
CCCS(=O)(=O)NC[C@@H](Cc1ccc(F)cc1)C(N)=O	69627229	PISOYFVXDGJWEH-LLVKDONJSA-N	302.371	0.799	0	40	DCAB	
C[C@@H](O)CN1CCN(C[C@@H](O)CN(C)Cc2ccccc2)CC1	71877163	ZPDHBEFMPABERU-AEFFLSMTSA-N	321.465	0.478	0	40	DCAB	
CCN(CC)S(=O)(=O)CCNC(=O)Cc1ccccc1O	71883704	WRNCSKLLEAEDOU-UHFFFAOYSA-N	314.407	0.723	0	40	DCAB	
CN1CCN(C(=O)[C@@H]2OCC(=O)N(C)[C@@H]2c2ccccc2)CC1	72238001	FBZJHPOYFFZLAQ-HZPDHXFCSA-N	317.389	0.359	0	40	DCAB	
Cc1nccn1-c1cncc([C@@H]2CCCN(CC(N)=O)C2)n1	72355646	LRPIROWEQISOPY-GFCCVEGCSA-N	300.366	0.635	0	40	DCAB	
CNC(=O)[C@]1(C)CN(S(=O)(=O)Cc2ccccc2)CCO1	72379557	WYVGTKUJKBJZFR-AWEZNQCLSA-N	312.391	0.353	0	40	DCAB	
O=C(C[C@@H]1C=CCC1)NCCS(=O)(=O)N1CCSCC1	78618931	FUVITYUDAZNTCA-GFCCVEGCSA-N	318.464	0.838	0	40	DCAB	
NC(=O)c1cc([C@@H]2CCCN(C(=O)C[C@@H]3CCCO3)C2)n[nH]1	78901585	LLCISYMEXAOGHX-MNOVXSKESA-N	306.366	0.784	0	40	DCAB	
COC(=O)[C@@H](NC(=O)c1cnc(-n2cccn2)cn1)C(C)C	79110688	CHTUXLATCRCNLB-LBPRGKRZSA-N	303.322	0.590	0	40	DCAB	
O=C(NC1CCCCC1)N1CCN(CC2(CO)COC2)CC1	89102965	DLOKYHNLONGQMT-UHFFFAOYSA-N	311.426	0.655	0	40	DCAB	
COC[C@H](NC(=O)c1cc(-c2ccccc2Cl)[nH]n1)C(N)=O	89391450	CAVWVAUQGRNTEH-LBPRGKRZSA-N	322.752	0.960	0	40	DCAB	
COCc1nn(Cc2nc(N)c3c(C)c(C)oc3n2)c(=O)o1	95990904	XLMPJMMNKJVROZ-UHFFFAOYSA-N	305.294	0.766	0	40	DCAB	
CN1CC[C@]2(CN(S(C)(=O)=O)C[C@H]2c2ccccc2)C1=O	96201867	VSNLWPWUOIEBBQ-DZGCQCFKSA-N	308.403	0.894	0	40	DCAB	
Cc1cc(C(=O)N2CC[C@@H]3[C@@H]2CC(=O)N3c2cncnc2)[nH]n1	96245950	ZQQYPEUUWVMKEJ-OLZOCXBDSA-N	312.333	0.528	0	40	DCAB	
COc1cccc(C(=O)NN2C(=O)[C@@H]3[C@@H]4C=C[C@H](O4)[C@@H]3C2=O)c1	101698174	IGKRMRJBZRFISX-ZDEQEGDKSA-N	314.297	0.278	0	40	DCAB	
CC[C@@H]1CCCN([C@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)C1	106064566	ODKDGZIJAATCKW-GHMZBOCLSA-N	322.409	0.359	0	40	DCAB	
C[C@H]1CCCCN1S(=O)(=O)N[C@@H](C(N)=O)c1ccccc1	106558577	SNUKNPQDMMFTGL-WCQYABFASA-N	311.407	0.922	0	40	DCAB	
COCCNc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)O	217572218	WNSAEOQUUUQRJQ-UHFFFAOYSA-N	314.363	0.884	0	40	DCAB	
COc1nccnc1O[C@H]1CCN(C(=O)c2cnccn2)C1	225808045	QSZQZRMLZGDDCC-JTQLQIEISA-N	301.306	0.569	0	40	DCAB	
CN(C)S(=O)(=O)N(C)CC(=O)NCCC1=CCCCC1	225961737	ISHNFFMOECGFPH-UHFFFAOYSA-N	303.428	0.731	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CCO[C@H](c2cnccn2)C1	257237658	HHMXORZIJPTFKF-LBPRGKRZSA-N	300.384	0.437	0	40	DCAB	
CCN1CC2(C1)CN(C(=O)c1ccccc1)C[C@H]1C[C@@H](O)CN12	514290248	VOZORVDGKVPIRT-HZPDHXFCSA-N	315.417	0.652	0	40	DCAB	biogenic,in-vitro
C[C@@]1(NC(=O)OCCN2CCCCC2)CCS(=O)(=O)C1	575424618	UPJMGWVXMIRWNA-CYBMUJFWSA-N	304.412	0.776	0	40	DCAB	
CCn1cc(CN2Cc3ccnn3[C@H](CC(=O)NC)C2)cn1	585111688	FOYLYPOKOSCJFE-CQSZACIVSA-N	302.382	0.793	0	40	DCAB	
C[C@H](C(=O)NCC1CCOCC1)n1nc2c(cc1=O)CCC2	585150549	PPFAPBLULMFYGT-LLVKDONJSA-N	305.378	0.836	0	40	DCAB	
CO[C@]1(CCC(N)=O)CCCN(C(=O)c2ccc(C)nn2)C1	585275913	AYGVIDMJRSBQKE-HNNXBMFYSA-N	306.366	0.672	0	40	DCAB	
CN(C(=O)/C=C/c1ccnn1C)[C@@H]1CC[C@@H](n2ccnc2)[C@@H]1O	585289059	DVUJCPIAXJJMHA-VBCGWKPASA-N	315.377	0.853	0	40	DCAB	
CN(C)c1cc(N2CCC[C@@H](C(=O)N3CCOCC3)C2)ncn1	891664753	DPUQWSKDSSWNPM-CYBMUJFWSA-N	319.409	0.618	0	40	DCAB	
CCCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2nc(C)cc2C)[C@H]1O	952844919	SYWROQGYRDRJQL-XGFWRYKXSA-N	324.381	0.235	0	40	DCAB	biogenic,in-vitro
CC(C)NC(=O)c1ncn2c1CN(C(=O)C1CC(O)C1)CCC2	1565554959	LWXGHTDPSDVYDG-UHFFFAOYSA-N	320.393	0.525	0	40	DCAB	
Cn1cnc2c(N3CCO[C@H](C(=O)N4CCCC4)C3)ncnc21	1888857173	ACNFRRJOEZVLON-NSHDSACASA-N	316.365	0.191	0	40	DCAB	
CN(C)c1nccc(N2CCN(c3ncncc3F)CC2)n1	1889078094	NCEYXGZSVMSYIM-UHFFFAOYSA-N	303.345	0.798	0	40	DCAB	
CC(C)N1C[C@]2(CCN(C(=O)c3nccn3C)C2)COCC1=O	2037984559	FQSLIJIAVURBKQ-MRXNPFEDSA-N	320.393	0.520	0	40	DCAB	
COc1cnc(C(=O)N2C[C@@H]3OCCN(CC4CC4)[C@H]3C2)cn1	2056224638	NCBVJPBHIDJJFA-KBPBESRZSA-N	318.377	0.420	0	40	DCAB	
COCCCN1CC(=O)N2Cc3ccccc3CN2C(=O)C1	1579241	BNFBKSOAJOKZBT-UHFFFAOYSA-N	303.362	0.625	0	40	DCAB	
Cn1c(=O)c2c(SCC(=O)O)nc(C3CC3)nc2n(C)c1=O	4139091	ZKXYCFJEMIUHQT-UHFFFAOYSA-N	322.346	0.081	0	40	DCAB	
CC[C@@H](Sc1ccnc2c1c(=O)n(C)c(=O)n2C)C(=O)OC	4942228	VWTVUXVLEZWMRD-MRVPVSSYSA-N	323.374	0.676	0	40	DCAB	
CCn1c(SCC(=O)NC(=O)NC)nc2ccccc2c1=O	6093455	RFIOHEGQFUEMMA-UHFFFAOYSA-N	320.374	0.964	0	40	DCAB	
O=C(NCc1nnc2ccccn12)c1ccc(-n2cnnn2)cc1	8393640	IWGMIGLFBWJOSR-UHFFFAOYSA-N	320.316	0.635	0	40	DCAB	
Cc1nn(C)c(C)c1CC(=O)N[C@@H](C(N)=O)c1ccccc1	10269120	KKQPKOLJFXFMFS-OAHLLOKOSA-N	300.362	0.922	0	40	DCAB	
CCCCNC(=O)Cn1nnn(-c2ccccc2Cl)c1=O	11101167	KOKRMGGJARIHML-UHFFFAOYSA-N	309.757	0.999	0	40	DCAB	
CN(CC(=O)N1CCN(S(C)(=O)=O)CC1)c1ccccc1	12549832	FPLGSVGQXWCNJJ-UHFFFAOYSA-N	311.407	0.227	0	40	DCAB	
NC(=O)CSc1nnc2n1N=CN(c1ccccc1F)C2	19897472	IIOJLLIARPEYNK-UHFFFAOYSA-N	306.326	0.806	0	40	DCAB	
Cn1cc(C(=O)N2CCC(C(N)=O)CC2)c(=O)c2ccccc21	22234203	ZBHXWGBJUGOTLX-UHFFFAOYSA-N	313.357	0.876	0	40	DCAB	
CN1CCN([C@H](CC(=O)Nc2ccc(F)cc2)C(=O)O)CC1	22584922	LVIUGDLKQVZHDZ-CYBMUJFWSA-N	309.341	0.855	0	40	DCAB	
CC(C)N1C[C@H](C(=O)N2CCN(c3ncccn3)CC2)CC1=O	28432258	XLFPCDZLFWOYSV-CYBMUJFWSA-N	317.393	0.382	0	40	DCAB	
COc1ccc(C)cc1CCNC(=O)CC[C@H]1NC(=O)NC1=O	30912819	BIXNSCRFJJVCOB-GFCCVEGCSA-N	319.361	0.651	0	40	DCAB	
CC(=O)N1CCN(S(=O)(=O)c2ccc(C)c(F)c2)CC1	32401374	ISKQDTAJFUCQOX-UHFFFAOYSA-N	300.355	0.987	0	40	DCAB	
CN1CCN(C(=O)CCn2cnc3ccccc3c2=O)CC1	33545137	GKUUBGVJQQBCQX-UHFFFAOYSA-N	300.362	0.561	0	40	DCAB	
CCC[C@H](NC(=O)[C@H]1CCCCN1S(C)(=O)=O)C(=O)O	36837063	VQQUVFXIDAQGBR-VHSXEESVSA-N	306.384	0.170	0	40	DCAB	
Cc1cccc2c1ccn2CC(=O)NCC(=O)NCC(=O)O	40309051	WYBSDMMWYNLRDE-UHFFFAOYSA-N	303.318	0.267	0	40	DCAB	biogenic
CCCn1cc(CNC(=O)C(=O)Nc2c[nH]ccc2=O)c(C)n1	44891518	MCPFMXSEFIKQHA-UHFFFAOYSA-N	317.349	0.545	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H](C(=O)NCCCn2cccn2)C1	44911099	KRKXQTQPOKPBFV-LBPRGKRZSA-N	314.411	0.061	0	40	DCAB	
CC[C@H](CO)NC(=O)NCc1ccc(Cn2cncn2)cc1	44946619	JJPMOYQIHKVNBD-CQSZACIVSA-N	303.366	0.897	0	40	DCAB	
Cc1noc(C)c1CN(C)C(=O)NC[C@@H]1CCS(=O)(=O)C1	45674535	HDCHNGQIKVWAEA-NSHDSACASA-N	315.395	0.868	0	40	DCAB	
C[C@@]1(c2cccc(C(F)(F)F)c2)NC(=O)N(CC(N)=O)C1=O	47357880	HCWGPLLWSZCGGX-LBPRGKRZSA-N	315.251	0.958	0	40	DCAB	
CN(CCCN1C(=O)c2ccccc2C1=O)CC(=O)N(C)C	48355919	HGJNAGQVSRGFAY-UHFFFAOYSA-N	303.362	0.693	0	40	DCAB	
CS(=O)(=O)NCCCN1CCN(c2nccs2)CC1	49000389	VUTWYBDFKKGSRL-UHFFFAOYSA-N	304.441	0.204	0	40	DCAB	
COCCOc1cccc(CNCCNS(C)(=O)=O)c1	51188318	YIGIFFSVQSEARG-UHFFFAOYSA-N	302.396	0.351	0	40	DCAB	
CS(=O)(=O)CCN1CCC(c2ccnn2CCO)CC1	58341597	GVZMJHRKVJSHFT-UHFFFAOYSA-N	301.412	0.099	0	40	DCAB	
O=C1CN(C(=O)CN2CCc3cncnc3C2)c2ccccc2N1	69493383	FTHCKWYLAGKEAE-UHFFFAOYSA-N	323.356	0.820	0	40	DCAB	
Cc1nccc(C(=O)N2CCN(C[C@H](O)C(C)(C)C)CC2)n1	69894550	XJZGTESOCHZFFL-AWEZNQCLSA-N	306.410	0.950	0	40	DCAB	
CC(C)N1C[C@@H](NC(=O)N[C@@H](C)CN2CCOCC2)CC1=O	72293235	NDYVYDAWJIEPBS-STQMWFEESA-N	312.414	0.016	0	40	DCAB	
CCc1nc([C@H]2CCCN2C(=O)[C@@H]2CCS(=O)(=O)C2)no1	72299274	ZDSKYNWEOITXLA-NXEZZACHSA-N	313.379	0.730	0	40	DCAB	
CNC(=O)c1cnn([C@H]2CCN(C(=O)c3ccn(C)n3)C2)c1	72351080	BSDVMOOAPKKOIX-NSHDSACASA-N	302.338	0.063	0	40	DCAB	
COCC(=O)N1CCC[C@H]1c1cncc(CN(C)C(C)=O)n1	72387961	RAIZUXNRKRCKJO-AWEZNQCLSA-N	306.366	0.765	0	40	DCAB	
CCOCC(=O)NC[C@H](Cc1cccc(F)c1)N1CCNC1=O	85467658	GRZSKNKWIFWAKW-AWEZNQCLSA-N	323.368	0.915	0	40	DCAB	
C[C@@H]1CN(S(=O)(=O)N[C@@H]2CCCC[C@@H]2CN)C[C@@H](C)O1	89107889	WGONFVDGUQRUIU-FDYHWXHSSA-N	305.444	0.448	0	40	DCAB	
CN1CCO[C@@H]2CN(Cc3cn(C)nc3-c3ccncc3)C[C@@H]21	93642286	NKPRTUWHHPHZLK-JKSUJKDBSA-N	313.405	0.997	0	40	DCAB	
Cc1cc(NC(=O)CN(C)Cc2ccnc(N(C)C)n2)on1	95462493	XEODXZSIEFQLAV-UHFFFAOYSA-N	304.354	0.910	0	40	DCAB	
O=C(NCCCO)[C@H]1CC(=O)N(c2n[nH]c3cccc(F)c23)C1	95478048	GVDPGXGIWBXMLL-VIFPVBQESA-N	320.324	0.554	0	40	DCAB	
CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cccs1)CCO2	96049919	OAGNDFXELIMXDH-OAHLLOKOSA-N	324.402	0.838	0	40	DCAB	
Cn1cc(CN2C[C@@H](C(=O)NCC3CC3)C[C@H]3OCC[C@H]32)cn1	96057596	ANQPQLUCAZPUME-ARFHVFGLSA-N	318.421	0.926	0	40	DCAB	
CS(=O)(=O)N1CCC2(CC1)CN(CC1CC1)C(=O)CO2	96062168	HLBOXGOJABCSNA-UHFFFAOYSA-N	302.396	0.049	0	40	DCAB	
O=S(=O)(NC[C@H]1Cn2ccnc2CO1)c1ccc(F)cc1	96112840	NNFBGWGEBPFTCV-NSHDSACASA-N	311.338	0.900	0	40	DCAB	biogenic,in-vitro
CNC(=O)c1ccc(NC(=O)CNC(=O)c2ccn(C)n2)cc1	96192329	KCWHWLBOEBBTHN-UHFFFAOYSA-N	315.333	0.148	0	40	DCAB	
CCN1CCN(C)C2(CCN(C(=O)c3ccnnc3)CC2)C1=O	96230040	IXHNVMNXQGTKFH-UHFFFAOYSA-N	317.393	0.245	0	40	DCAB	
c1cnc(N2CCO[C@H]3CN(Cc4csnn4)C[C@H]32)cn1	96246534	WYKOLCOAQDNDCF-NEPJUHHUSA-N	304.379	0.418	0	40	DCAB	
CCS(=O)(=O)C[C@@]1(c2ccc(C)cc2)OC[C@H](CO)O1	96531829	SDCFOOMUBOCGSS-UONOGXRCSA-N	300.376	0.990	0	40	DCAB	
Cc1cn2c(n1)CC[C@@H](NC(=O)[C@H]1CC(=O)N(CC3CC3)C1)C2	97198464	AJSGJWIFTAPWFM-UONOGXRCSA-N	316.405	0.881	0	40	DCAB	
N[C@H](CSCCCCCCSC[C@@H](N)C(=O)O)C(=O)O	140065879	LKJMQGLNYBMDEF-NXEZZACHSA-N	324.468	0.837	0	40	DCAB	
O=C1CC[C@H](C(=O)N[C@H]2CC[C@H](Oc3ncccn3)CC2)N1	253394256	AZKNCSVYLVJACV-IJLUTSLNSA-N	304.350	0.561	0	40	DCAB	
CC(=O)N1C[C@@H]2CN(S(=O)(=O)C(C)C)CCN2C(C)(C)C1	253400913	MECGSFKHUNIXLD-CYBMUJFWSA-N	317.455	0.352	0	40	DCAB	biogenic,in-vitro
O=C(COc1ccccc1F)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257225167	FFCYOLGQUDTTNS-ZIAGYGMSSA-N	324.352	0.108	0	40	DCAB	
CCOCC(=O)N(C)C[C@@]1(O)CCCN(c2cnccn2)C1	257240701	HUTAMSXMHXTFRI-HNNXBMFYSA-N	308.382	0.303	0	40	DCAB	
CC(=O)N1CCN(C(=O)Cc2ccccc2F)C[C@H](C(N)=O)C1	257307400	SYMKFJJCZWFGCT-CYBMUJFWSA-N	321.352	0.160	0	40	DCAB	
O=C(Cn1ccnc1)NCc1ccnc([C@H]2CCCOC2)n1	257328579	XGHOONOKOBNXPT-LBPRGKRZSA-N	301.350	0.884	0	40	DCAB	
CCOc1ccc(CNC(=O)C(=O)NC[C@@H]2CCCO2)cc1	298086732	FTXGYOVSMNXCNI-AWEZNQCLSA-N	306.362	0.997	0	40	DCAB	
CCOCC(=O)Nc1cc2c(cc1F)N(C)S(=O)(=O)N2C	575612296	LGDOBMDOTVJBCU-UHFFFAOYSA-N	317.342	0.932	0	40	DCAB	
Cn1c(NC(=O)C2(S(C)(=O)=O)CCCC2)nnc1C1CC1	585113311	GAAQSAYGSLRYBH-UHFFFAOYSA-N	312.395	0.988	0	40	DCAB	
O=C1[C@H]2C[C@H]2C(=O)N1C1CN(S(=O)(=O)c2ccccc2)C1	585387003	LUWGYATXXJHCLQ-TXEJJXNPSA-N	306.343	0.064	0	40	DCAB	
COCCN1C[C@@H]2CN(C(=O)CC3(OC)CCC3)C[C@@H]2C1=O	1565555688	NPUIDYMKFQAXHE-OLZOCXBDSA-N	310.394	0.509	0	40	DCAB	
CC(C)NC(=O)[C@@H]1CCc2c(C(=O)N3CCOCC3)ncn2C1	2055715759	HFRXZLHXSYXLFU-GFCCVEGCSA-N	320.393	0.443	0	40	DCAB	
COC(=O)c1sc(C(=O)OC)c(C(=O)OC)c1C(=O)OC	1017368	GUXHNAHZCAOGDO-UHFFFAOYSA-N	316.287	0.895	0	40	DCAB	
NC(=O)[C@@H](N)CCC[C@H]1NC(=S)N(c2ccccc2)C1=O	6575387	XZPWKRZDRFWUGL-WDEREUQCSA-N	306.391	0.259	0	40	DCAB	
Cc1n[nH]c([C@@H]2CN(Cc3nnc(C4CC4)n3C)CCO2)n1	72300119	ZUJLSPRPCXRDNL-NSHDSACASA-N	303.370	0.693	0	40	DCAB	
CCOC(=O)N1CCN(S(=O)(=O)NC2CCCCC2)CC1	54420832	MFVOBVLPHPKNBF-UHFFFAOYSA-N	319.427	0.928	0	40	DCAB	
O=C1NC(=O)[C@H](CC(=O)N2CCC[C@H]2Cc2ccccc2)N1	42910395	HBCJXRJZIZWSLD-STQMWFEESA-N	301.346	0.818	0	40	DCAB	
Cc1cccc(C(=O)N2CCCC[C@@H]2CNS(C)(=O)=O)n1	24685883	CSBJNVHSFKXTHO-GFCCVEGCSA-N	311.407	0.934	0	40	DCAB	
CCCCn1nnnc1CN1CCO[C@@H](c2nc(C)n[nH]2)C1	72300116	DYUGCBSWUQNUIV-LLVKDONJSA-N	306.374	0.473	0	40	DCAB	
COc1cccc(CCNC(=O)N2CC[C@H](C(N)=O)C2)c1OC	56423302	CEUBKJBKKDDQLD-LBPRGKRZSA-N	321.377	0.763	0	40	DCAB	
NC(=O)[C@H]1CC(C(=O)OC[C@H]2CCCO2)=NN1c1ccccc1	43976350	WMGDLMWBDCCCQV-TZMCWYRMSA-N	317.345	0.829	0	40	DCAB	
CC[C@@H]1CN(C(=O)[C@@H](C)n2cncn2)C[C@H]1N1CCOCC1	84735657	AEMWPAOUFDFZQU-MGPQQGTHSA-N	307.398	0.408	0	40	DCAB	
CC(C)(C)NC(=O)COC(=O)c1sccc1-n1cnnn1	58938797	GWPTUFMTHUHRKV-UHFFFAOYSA-N	309.351	0.795	0	40	DCAB	
Cc1noc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)n1	44895673	NGGAGANOXPXIDP-UHFFFAOYSA-N	322.390	0.885	0	40	DCAB	
C[C@@H](C(=O)NC1CCCCC1)N1CCN2C(=O)NC(=O)[C@@H]2C1	95407440	QQUCQCWQLFPQTP-JQWIXIFHSA-N	308.382	0.060	0	40	DCAB	
Cn1c(CN2CCOCC2)cc(=O)c(O)c1CN1CCCCC1	95475270	BRKQRNRAPAGTGB-UHFFFAOYSA-N	321.421	0.909	0	40	DCAB	
Cc1noc2ncc(C(=O)N[C@H](C)C(=O)N3CCOCC3)cc12	58406416	MNLTZOHLLMFGRE-SNVBAGLBSA-N	318.333	0.508	0	40	DCAB	
O=C(NCCS(=O)(=O)N1CCc2ccccc21)[C@H]1CCCO1	10875328	PHURFMOVRFPTCZ-CQSZACIVSA-N	324.402	0.674	0	40	DCAB	
C[C@@H](C(=O)NCCCC(=O)O)n1nnc2ccccc2c1=O	2328411	DWTFQCHJNBDRFC-VIFPVBQESA-N	304.306	0.334	0	40	DCAB	
c1ccc(-n2nnnc2N2CCN(c3cnccn3)CC2)cc1	11010744	MCYLHABUZFBVCU-UHFFFAOYSA-N	308.349	0.779	0	40	DCAB	
Cn1ccc(CN2CCC(c3ccnn3CCO)CC2)cc1=O	65475340	TVAAJRMAGLHLRF-UHFFFAOYSA-N	316.405	0.954	0	40	DCAB	
COc1ccc(CNC(=O)CNC(=O)NC[C@H]2CCCO2)cc1	65593050	KESOMRLITDOYAP-CQSZACIVSA-N	321.377	0.790	0	40	DCAB	
C/C(NCCCO)=C1/C(=O)NC(=O)N(c2ccccc2C)C1=O	6565481	CERNZWFKIGAHJC-ACCUITESSA-N	317.345	0.824	0	40	DCAB	
Cc1nnc2ccc(N3CCN([C@@H]4C[C@H](C)OC4=O)CC3)nn12	71863787	OLEQIGRMHQVMRX-CMPLNLGQSA-N	316.365	0.259	0	40	DCAB	
Cc1nc2n(n1)C[C@H](NCCC(=O)Nc1cc(C)on1)CC2	69950663	DOTCTULFAZGOSM-LLVKDONJSA-N	304.354	0.816	0	40	DCAB	
CCc1cccc(C(=O)OC)c1NCC(=O)N1CCNC1=O	71913954	DKHZLJPHEHHFCL-UHFFFAOYSA-N	305.334	0.999	0	40	DCAB	
CC(=O)c1cn(Cc2nc(CC(C)C)no2)c(=O)n(C)c1=O	89856586	IIDXRZBTQKXUIR-UHFFFAOYSA-N	306.322	0.379	0	40	DCAB	
CCN(C[C@@H]1COc2ccccc2O1)C(=O)[C@@H]1CNC(=O)N1	89969172	SCZDXZVNTPUWPS-MNOVXSKESA-N	305.334	0.356	0	40	DCAB	
CCc1nc(=NC2CCN([C@H]3CCN(C)C3=O)CC2)s[nH]1	521398547	NCXIUUJBDGNSOE-NSHDSACASA-N	309.439	0.629	0	40	DCAB	
COc1ccc2nnc(CCC(=O)Nc3nncs3)n2n1	71285990	XJPXNKBWOQNAOT-UHFFFAOYSA-N	305.323	0.556	0	40	DCAB	
NCCCCC(=O)N1CCOCCOCCOCCOCC1	39988492	UWZPLDWYJHQMPP-UHFFFAOYSA-N	318.414	0.024	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)O)ccc1NC[C@H]1CCCO1	217407394	KDDQTBLQVPUVNW-SNVBAGLBSA-N	314.363	0.884	0	40	DCAB	
Cn1cc(C(=O)N2CCC[C@@H]2c2[nH]ncc2S(C)(=O)=O)cn1	72388647	BJLQOFPKBKYQNY-SNVBAGLBSA-N	323.378	0.524	0	40	DCAB	
CCN(CC)CCNS(=O)(=O)c1cnn(-c2ccccn2)c1	72239021	ICUYYQJFYNQKBD-UHFFFAOYSA-N	323.422	0.887	0	40	DCAB	
C[C@@H](O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	49911252	OBDDJXIVXIKWGQ-LLVKDONJSA-N	302.371	0.513	0	40	DCAB	
CS(=O)(=O)N1CC[C@@H]2[C@@H](CO[C@H]2CNc2ncccn2)C1	96185391	UBFNMCUVGGUFAF-UTUOFQBUSA-N	312.395	0.185	0	40	DCAB	
CCNC(=O)[C@H]1CC(=O)N(c2cnn(CC(F)(F)F)c2)C1	96101434	GCPYBLQBMYSLKT-QMMMGPOBSA-N	304.272	0.934	0	40	DCAB	
O=C([C@H]1CCOC1)N1C[C@@H]2CCN(C(=O)c3cscn3)[C@@H]2C1	96246069	DRXIRNHCUGEZJH-GMXVVIOVSA-N	321.402	0.853	0	40	DCAB	
CNC(=O)[C@H]1C[C@@H]2CN(c3cc(OC)ncn3)C[C@@H]2N1C(C)C	96182650	NFTZXFCDHOIRJW-UPJWGTAASA-N	319.409	0.519	0	40	DCAB	
COCCN1CC[C@]2(CCCN(Cc3nccn3C)C2)C1=O	96223988	ITPPJDQUJQDCOQ-INIZCTEOSA-N	306.410	0.881	0	40	DCAB	
CNC(=O)c1nc2c(s1)CCN(C(=O)c1ccncn1)CC2	96264756	UDHFGUIWXGJJJT-UHFFFAOYSA-N	317.374	0.534	0	40	DCAB	
O=C(CCc1cccs1)N1CC[C@@](O)(CN2CCOCC2)C1	257258888	KVXLDVRHVQWDBA-MRXNPFEDSA-N	324.446	0.976	0	40	DCAB	
CNC(=O)CCc1cc(C)nc([C@H]2CCCN(CC(N)=O)C2)n1	257317439	VJTDNSNRDCQSSR-LBPRGKRZSA-N	319.409	0.128	0	40	DCAB	
CNC(=O)[C@H]1CN(Cc2cccnc2NC)CCN(C(C)=O)C1	257323688	WLLRQFBXJSAJDE-AWEZNQCLSA-N	319.409	0.150	0	40	DCAB	
Cc1ccc2nc(C(=O)N3C[C@@H](O)[C@H](N4CCCC4)C3)cn2c1	257221932	DREVPKGBIJOCEV-HUUCEWRRSA-N	314.389	0.924	0	40	DCAB	
COCCN1CN(S(=O)(=O)c2cc(C)ccc2C)CC1=O	282488066	QVIXOSAFGLKXIS-UHFFFAOYSA-N	312.391	0.740	0	40	DCAB	
Cc1cc(N2CCN(c3nccn4c(C)nnc34)CC2)ncn1	575617570	UVRCUMWABCNCNE-UHFFFAOYSA-N	310.365	0.858	0	40	DCAB	
COCC(=O)N1Cc2ccnn2[C@H](CC(=O)N2CCCCO2)C1	585095758	ITGXXPSUBHAJII-CYBMUJFWSA-N	322.365	0.357	0	40	DCAB	
CN(C)CCN(Cc1ccccn1)S(=O)(=O)c1cnn(C)c1	69631779	CQXVLIIKJQEMCG-UHFFFAOYSA-N	323.422	0.568	0	40	DCAB	
O=C1CCCN1CCN1CCS(=O)(=O)[C@@H]2CCCC[C@H]21	89818765	CHIDPUWZXUMZMQ-CHWSQXEVSA-N	300.424	0.650	0	40	DCAB	
CN1C[C@@H](C(=O)N2CCC(C(=O)c3ccnn3C)CC2)CC1=O	12337215	LCTQMZZDSNJABB-LBPRGKRZSA-N	318.377	0.320	0	40	DCAB	
COc1cc(Cn2cnc3c(nnn3C)c2=O)cc(OC)c1	13531265	URDMNEHDCYLGGP-UHFFFAOYSA-N	301.306	0.591	0	40	DCAB	
Cc1nn(C(C)C)c(C)c1S(=O)(=O)NC[C@]1(O)CCOC1	575415595	FDMNFFIAZOEMHD-CYBMUJFWSA-N	317.411	0.511	0	40	DCAB	
Cc1cc(N2CC(CN(C)C(=O)C3CC3)C2)n2ncnc2n1	1888843729	YPKXQEFGPYFYCH-UHFFFAOYSA-N	300.366	0.737	0	40	DCAB	
O=C(CN1C(=O)CCC1=O)NC[C@]1(O)CCCc2sccc21	1889073526	OJOWWMNHQIYWDA-OAHLLOKOSA-N	322.386	0.537	0	40	DCAB	
Cn1ncc2c(N3CCN(c4cnsn4)CC3)ncnc21	1889136241	BECBMZQLMMJODW-UHFFFAOYSA-N	302.367	0.541	0	40	DCAB	
CN1CCCC[C@]2(CN(C(=O)c3cnn(C)c3)CCO2)C1=O	2037985126	YKTXRXVVNJDXMY-HNNXBMFYSA-N	306.366	0.274	0	40	DCAB	
O=C(Cc1ccc2c(c1)OCO2)N1CC(Cn2cncn2)C1	1565520252	LRVVZCDPBRWUIN-UHFFFAOYSA-N	300.318	0.708	0	40	DCAB	
O=C(c1csnn1)N1C[C@H]2CCN(c3cnccn3)C[C@H]2C1	1565554891	JKTANULNLBCSMH-MNOVXSKESA-N	316.390	0.927	0	40	DCAB	
NC(=O)c1cc(N2CCO[C@H](C(=O)N3CCCCC3)C2)ccn1	2086850166	MFUYZIOMZVXJAT-AWEZNQCLSA-N	318.377	0.398	0	40	DCAB	
Cc1cc(NC(=O)C2CN(c3cc(-n4ccnc4)ncn3)C2)n[nH]1	575609763	PROMEWNJGQMJQG-UHFFFAOYSA-N	324.348	0.769	0	40	DCAB	
CN1CCN(S(=O)(=O)c2cnn(-c3ccccn3)c2)CC1	72239005	UCFOPIVHXGJAAN-UHFFFAOYSA-N	307.379	0.203	0	40	DCAB	
Cn1nc(OCC(=O)NCCN2CCOCC2)c2ccccc21	226755020	YWCAVENXRRJGJU-UHFFFAOYSA-N	318.377	0.401	0	40	DCAB	
CNC(=O)NC(=O)CN1c2ccccc2[C@@H](C(N)=O)C[C@@H]1C	40068528	VXBHVNOGOZAKCH-ONGXEEELSA-N	304.350	0.310	0	40	DCAB	
C[C@]1(C(=O)NCCCNS(C)(=O)=O)CC1(Cl)Cl	31217805	IMHFAZHWVRZKJV-MRVPVSSYSA-N	303.211	0.626	0	40	DCAB	
CC(=O)N[C@H](C)C(=O)Nc1ccc(NS(C)(=O)=O)c(C)c1	32355438	JYFOMENEHKCXCV-SECBINFHSA-N	313.379	0.830	0	40	DCAB	
Cc1cccc(C)c1OCc1nnc(SCC(N)=O)n1N	18763425	BTGDRHACKZJOLO-UHFFFAOYSA-N	307.379	0.765	0	40	DCAB	
Cc1noc(CCCC(=O)N2C[C@H](C)[C@H](N3CCOCC3)C2)n1	76052224	UYBHZGUCXBRHMJ-GXTWGEPZSA-N	322.409	0.880	0	40	DCAB	
Cc1cccc(NC(=O)CN2N=N[C@@H]3C(=O)NC(=O)[C@@H]32)c1C	102906776	YMQJXZKOIKIOOX-NWDGAFQWSA-N	301.306	0.318	0	40	DCAB	
CC(=O)N1CCN([C@@H]2CN(Cc3cc(C)on3)C[C@@H]2C)CC1	76055504	JTOQIOOWTUCVEZ-BLLLJJGKSA-N	306.410	0.967	0	40	DCAB	
COCCn1cc(CC(=O)Nc2nn[nH]n2)c2ccccc21	79464475	IWDUDRXMPVKARW-UHFFFAOYSA-N	300.322	0.982	0	40	DCAB	
CCONC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O	53720003	QXARSILRTWKHNL-HNNXBMFYSA-N	303.318	0.448	0	40	DCAB	
Cc1ccc(S(=O)(=O)N[C@@H]2CN(C)C[C@H]2C)cc1C(N)=O	107142717	IXBOUKTXJQXCPC-ZWNOBZJWSA-N	311.407	0.322	0	40	DCAB	
Fc1ccc(N2CCN(CCNC3=NCCCN3)CC2)cc1	58245882	CPWATYDFMHWLLE-UHFFFAOYSA-N	305.401	0.887	0	40	DCAB	
O=C(NC[C@@H]1CCS(=O)(=O)C1)N(C[C@@H]1CCOC1)C1CC1	44968217	GEQFVISXVBXTQG-RYUDHWBXSA-N	316.423	0.632	0	40	DCAB	
O=C(c1cc(C2CC2)[nH]n1)N1CCN(C(=O)[C@H]2CCCO2)CC1	45053241	NLEIDVFKIIOOPP-CQSZACIVSA-N	318.377	0.751	0	40	DCAB	
C[C@H]1CN(C(=O)C2CCN(S(C)(=O)=O)CC2)[C@H](C)CO1	45449470	CPTFJGHSWXNMFS-MNOVXSKESA-N	304.412	0.294	0	40	DCAB	
CCN(CCO)C(=O)[C@@H]1CC(=O)N(CCc2ccccc2)C1	97177233	KADFYQXFBAAYFO-OAHLLOKOSA-N	304.390	0.918	0	40	DCAB	
CCNC(=O)CN1CCN(c2ncnc3ccsc23)CC1	29529374	GUCXJUKBWHZCTH-UHFFFAOYSA-N	305.407	0.949	0	40	DCAB	
CNC(=O)NC(=O)[C@@H](C)N1CCN(C(=O)CC2CCCC2)CC1	29664264	YDHSRJNSZIDZRK-GFCCVEGCSA-N	324.425	0.555	0	40	DCAB	
COCc1nnc(NC(=O)COc2cn(C)c(C)cc2=O)s1	72400926	ULQNEIMBJBNCEE-UHFFFAOYSA-N	324.362	0.709	0	40	DCAB	
CNC(=O)N1CCN(C(=O)c2ccc3c(c2)nnn3C)CC1	80371290	LPXIPYSYXFWYFP-UHFFFAOYSA-N	302.338	0.066	0	40	DCAB	
CCN(CC(=O)NC[C@@H]1CCS(=O)(=O)C1)[C@H](C)C(C)C	110620932	YOONQVIQFPDLQN-OLZOCXBDSA-N	304.456	0.904	0	40	DCAB	
CCCCn1nc(C(=O)N(CC(N)=O)C2CCCC2)ccc1=O	71821101	BDFHUPLGYRTMIV-UHFFFAOYSA-N	320.393	0.914	0	40	DCAB	
CC(C)(C)c1noc(CN2CCN(CC(=O)NC3CC3)CC2)n1	95948516	SFHXDQMRHWYWDR-UHFFFAOYSA-N	321.425	0.763	0	40	DCAB	
O=C(c1ccc(Cn2cccn2)cc1)N1CCN(CCO)CC1	75572209	RILTVVTVCWMYRT-UHFFFAOYSA-N	314.389	0.682	0	40	DCAB	
O=C(CN1CCCC1=O)N[C@@H]1CCCN(c2ccccn2)C1	129998691	FJUNQDHZIJZCBU-CYBMUJFWSA-N	302.378	0.789	0	40	DCAB	
Cc1nn(C)c(C)c1C(=O)NC[C@@]1(OCCO)CCSC1	1565520170	HTTQECXRHILFOY-AWEZNQCLSA-N	313.423	0.651	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCOCC2)c1Br	218816696	WJYSORSOPLIJSG-UHFFFAOYSA-N	310.173	0.204	0	40	DCAB	
O=C(CN1CCN([C@@H]2CCOC2=O)CC1)NCc1ccccc1	44894499	VNBWWRCGLXUBMV-OAHLLOKOSA-N	317.389	0.236	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CC[C@@H](Oc3cccnn3)C2)c1	225420098	HBHKBCIPDCISGP-SNVBAGLBSA-N	309.351	0.052	0	40	DCAB	
COc1ccc([C@@H](CC(=O)NC2CC2)NS(C)(=O)=O)cc1	225954646	GAXZHPKOUOOFGA-CYBMUJFWSA-N	312.391	0.954	0	40	DCAB	
COCCN1CCN(C)C2(CCN(c3cnccn3)CC2)C1=O	96230069	QHIHYWGMOYMQBV-UHFFFAOYSA-N	319.409	0.236	0	40	DCAB	
CC(=O)c1cccc(NC(=O)CNC(=O)c2ccn(C)n2)c1	96193043	OTKBJFDGTNQYOD-UHFFFAOYSA-N	300.318	0.991	0	40	DCAB	
COc1cc(N2CC3(CCN(S(=O)(=O)C4CC4)C3)C2)ncn1	96202622	MSHIITLYGIEMPR-UHFFFAOYSA-N	324.406	0.490	0	40	DCAB	
CC(C)CS(=O)(=O)N1C[C@H]2O[C@H](C[C@@H]2C(=O)N(C)C)C1	96100402	VBHFMWHMKNNYQU-GRYCIOLGSA-N	304.412	0.150	0	40	DCAB	
Cn1nccc1CCC(=O)N1CC[C@@](O)(CN2CCCC2)C1	257212741	CESNSFLYGLSDKV-MRXNPFEDSA-N	306.410	0.412	0	40	DCAB	
CS(=O)(=O)N1CC[C@H](Cc2cnc(-c3cc[nH]n3)cn2)C1	257301411	RYITWVSQNUCCQM-SNVBAGLBSA-N	307.379	0.691	0	40	DCAB	
O=C(O)CCC(=O)N[C@@H]1CCC[C@@H](Oc2cccnc2)[C@@H]1O	257213534	CHZHWVQDNVCZAY-LALPHHSUSA-N	308.334	0.723	0	40	DCAB	
CC(=O)N[C@H]1CC2(CCN(Cc3cc[nH]n3)CC2)OC[C@]1(C)O	257306247	STKWANPLSBDFMZ-GJZGRUSLSA-N	322.409	0.420	0	40	DCAB	
CN1CCN(C(=O)c2ccc(F)c(Cl)c2)C[C@H](C(N)=O)C1	257284567	PDEWBWHXSNDDPD-SNVBAGLBSA-N	313.760	0.968	0	40	DCAB	
Cn1cc(CN2Cc3ncn(C)c3[C@H](C(=O)N3CCC3)C2)cn1	585110860	RCOWTNWUDDHLOD-CYBMUJFWSA-N	314.393	0.485	0	40	DCAB	
CNC(=O)C[C@@]1(COC)CCCN1Cc1cnc(NC)nc1	585279326	XYDSYEZUTUKQFB-OAHLLOKOSA-N	307.398	0.635	0	40	DCAB	
CC(C)NC(=O)c1cn2c(n1)[C@@H](C)N(C(=O)CCN(C)C)CC2	585096494	QHBOCBYPNIKOCX-GFCCVEGCSA-N	321.425	0.876	0	40	DCAB	
CN(C)C[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CC(=O)N(C)C1	69492636	PGXGBZCABLBILR-HUUCEWRRSA-N	303.406	0.754	0	40	DCAB	
CC(C)(C)NC(=O)CNC(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12	54459740	WDJKTQUFYQZCBM-XPTSAGLGSA-N	313.423	0.471	0	40	DCAB	
C[C@H]1CN(CN2C(=O)N[C@H](Cc3ccccc3)C2=O)CCO1	104667122	MUVPEDJFAWOOPU-GXTWGEPZSA-N	303.362	0.828	0	40	DCAB	
CNc1cc(CN(C)C(=O)CN(C)C)nc([C@H]2CCCN2)n1	19760682	ZCJHZYGEDPVZPO-GFCCVEGCSA-N	306.414	0.463	0	40	DCAB	
Cc1ncc(C(=O)N2CC[C@H]3COCC(=O)N(C)[C@H]3C2)c(C)n1	2037985588	OXZPWRCUBFJZOD-JSGCOSHPSA-N	318.377	0.413	0	40	DCAB	
O=C1CC[C@@]2(CCCN(C(=O)Cn3ccccc3=O)CC2)N1	1565545354	DKMXZCYDTXYHBC-MRXNPFEDSA-N	303.362	0.510	0	40	DCAB	
CCc1cc(=O)n(CC(=O)Nc2ccc3c(c2)OCO3)c(N)n1	1775967425	RBORPHOFXSPKAB-UHFFFAOYSA-N	316.317	0.755	0	40	DCAB	
O=C(CN1CCC[C@H](NS(=O)(=O)C2CC2)C1)N1CCCC1	2086861327	DYCBHZXTQGIHFD-LBPRGKRZSA-N	315.439	0.155	0	40	DCAB	
O=C(NCCn1ncccc1=O)c1csc(-n2cccc2)n1	38679133	QKIUVDGOWGYBGN-UHFFFAOYSA-N	315.358	0.921	0	40	DCAB	
Cn1ccc(C(=O)N2CCN(Cc3ccco3)CC2)cc1=O	40496711	NMYPZSFEMUZRGX-UHFFFAOYSA-N	301.346	0.936	0	40	DCAB	
CC(=O)NCCCNC(=O)NC[C@@H]1COc2ccccc2O1	40498432	QVJZJNRVEOQGQU-GFCCVEGCSA-N	307.350	0.652	0	40	DCAB	
COC(=O)CNC(=O)N1CCc2nc[nH]c2[C@@H]1c1ccncc1	20761296	PTVZDPDEDIJGIH-AWEZNQCLSA-N	315.333	0.635	0	40	DCAB	biogenic
O=C(NCc1ccco1)[C@@H]1CCCN1CC(=O)N1CCOCC1	32804084	YUWBQSXPBFBIJT-AWEZNQCLSA-N	321.377	0.219	0	40	DCAB	
Cc1cc(C)nc(N(C#N)CC(=O)N2CCC(C(N)=O)CC2)n1	534153	PWYSHXWZNMUGTR-UHFFFAOYSA-N	316.365	0.105	0	40	DCAB	
CNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc(C(=O)OC)cc1	4463230	GYCCGHUUTAWRQH-MRVPVSSYSA-N	308.290	0.474	0	40	DCAB	
COCCCNS(=O)(=O)c1cc2c(cc1C)OCC(=O)N2	4512197	STBSPYKQDMWOOX-UHFFFAOYSA-N	314.363	0.641	0	40	DCAB	
COCCCNS(=O)(=O)Cc1ccc(C(=O)OC)cc1	20043227	WRWRRFGFOGQHIR-UHFFFAOYSA-N	301.364	0.929	0	40	DCAB	
C[C@H]1CN([C@@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)CCO1	24113449	FNTAFAAVKJGXIU-UWVGGRQHSA-N	304.350	0.904	0	40	DCAB	
CN(C)c1nc(N)nc(COC(=O)Cc2cccc(F)c2)n1	24975453	AQYZECDENXJOEY-UHFFFAOYSA-N	305.313	0.945	0	40	DCAB	
COc1ccc(-c2noc(CNS(C)(=O)=O)n2)cc1OC	33537303	YBQKIQFEALBNGR-UHFFFAOYSA-N	313.335	0.803	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)NCC(C)(C)N1CCOCC1	38408266	ZULMWKVNBBZKRQ-UHFFFAOYSA-N	317.411	0.681	0	40	DCAB	
C[C@H]1COCCN1C(=O)Cn1cc(Br)ccc1=O	44915711	BNWHSUFNGPWTEV-VIFPVBQESA-N	315.167	0.858	0	40	DCAB	
COCC(=O)N1CCN(CCn2c(=O)oc3ccccc32)CC1	44950717	ITJJKFSJNFOKMJ-UHFFFAOYSA-N	319.361	0.385	0	40	DCAB	
Cn1cc(NC(=O)Cc2csc(N3CCNC3=O)n2)cn1	46787958	SGPGOPBKVBAGRM-UHFFFAOYSA-N	306.351	0.587	0	40	DCAB	
Cn1c(=O)ccn(CC(=O)N2CCC[C@@H]2c2cccs2)c1=O	48128710	ZMAAAEQNQLMLFE-LLVKDONJSA-N	319.386	0.972	0	40	DCAB	
CCc1nnc(CN2CCN(C(=O)c3cc(C)no3)CC2)o1	52965079	HVXVWICRPCRSPZ-UHFFFAOYSA-N	305.338	0.886	0	40	DCAB	
CC(=O)N1CCC(NC(=O)NCCCc2cn[nH]c2C)CC1	65447666	VUWRZGSMHLEVKV-UHFFFAOYSA-N	307.398	0.961	0	40	DCAB	
COc1ccnc(N2CCN(C(=O)CCOC(C)C)CC2)n1	65614956	FGOLEYHHPTZUPS-UHFFFAOYSA-N	308.382	0.949	0	40	DCAB	
Cc1csc(N2CCN(CCN3C(=O)CNC3=O)CC2)n1	69534301	HLHCLFRFHYIHBR-UHFFFAOYSA-N	309.395	0.125	0	40	DCAB	
COCc1ccc(CNC(=O)CN2CCN(CCO)CC2)cc1	69773468	YTKIYYWPCJRUQA-UHFFFAOYSA-N	321.421	0.059	0	40	DCAB	
Cc1cnn(C[C@H]2CCCN2C(=O)c2ccc(C(N)=O)cn2)c1	70003794	DJSPICUUZAPHHZ-CYBMUJFWSA-N	313.361	0.990	0	40	DCAB	
O=C([C@@H]1CCOC1)N1CCN(C[C@H](O)c2ccccc2)CC1	71863744	PFMXSWIWTNDTAB-CVEARBPZSA-N	304.390	0.901	0	40	DCAB	
CC(C)Cc1nc(CN2CCO[C@H](Cn3cncn3)C2)no1	71876572	WCYDUPRRNRGJHE-LBPRGKRZSA-N	306.370	0.761	0	40	DCAB	
CC[C@H](N[C@H]1CCN(S(=O)(=O)C(C)C)C[C@@H]1C)C(N)=O	72300502	UUMUJHAJBSECHI-SRVKXCTJSA-N	305.444	0.289	0	40	DCAB	
CCC(=O)N1CCC[C@H]1[C@@H]1CCCN1CCN1C(=O)CNC1=O	75606041	YZCPHROAXRJJSM-STQMWFEESA-N	322.409	0.404	0	40	DCAB	
COc1ccc(-c2noc(CCN3C(=O)CCC3=O)n2)cn1	78774719	UNHFHPUWQIZMHX-UHFFFAOYSA-N	302.290	0.832	0	40	DCAB	
CCCc1nc([C@H]2CN(C(=O)CN(C)C3CC3)CCO2)n[nH]1	78894332	YNOPVGXNFMEACX-GFCCVEGCSA-N	307.398	0.751	0	40	DCAB	
CCS(=O)(=O)N(C)C1CCN([C@@H]2CCCN(C)C2=O)CC1	95466135	PWGJROJBDCTOFW-CYBMUJFWSA-N	317.455	0.353	0	40	DCAB	
COCc1nnc(NC(=O)CCn2c(C)cc(O)cc2=O)s1	95476626	NKYRVJRYROLJFK-UHFFFAOYSA-N	324.362	0.889	0	40	DCAB	
O=C(NCCCO)[C@@H]1CC(=O)N(c2n[nH]c3cccc(F)c23)C1	95478047	GVDPGXGIWBXMLL-SECBINFHSA-N	320.324	0.554	0	40	DCAB	
C=CC(=O)N1CC[C@@H](NS(C)(=O)=O)[C@@H]1Cc1ccccc1	96200824	WREJYBXKUVEJIC-KGLIPLIRSA-N	308.403	0.934	0	40	DCAB	
CS(=O)(=O)NCc1noc2c1CN(C[C@H]1CCOC1)CC2	96259749	AUCDDUOHFCGKJL-SNVBAGLBSA-N	315.395	0.118	0	40	DCAB	
c1nc(NN2CCOCC2)c2cnn(C3CCNCC3)c2n1	228941914	WXYAWAXZNLSQMO-UHFFFAOYSA-N	303.370	0.410	0	40	DCAB	
CC(C)(C(=O)N1CC[C@](O)(CN2CCCC2)C1)n1cncn1	257203634	AQXYLSHIEYCNOO-HNNXBMFYSA-N	307.398	0.072	0	40	DCAB	
O=C([C@H]1CCOC1)N1C[C@H](OCc2cccnc2)[C@H]2COC[C@H]21	306136083	PIPPOIPTXHIPFM-JONQDZQNSA-N	318.373	0.861	0	40	DCAB	
CNC(=O)c1cccc(NC(=O)c2cc(=O)c(OC)c[nH]2)c1	524735398	AFSPSGDYSYTNAA-UHFFFAOYSA-N	301.302	0.995	0	40	DCAB	
Cc1noc(C)c1C(=O)N1C[C@H](C(=O)NC2CC2)[C@@H]2OCC[C@H]21	585109117	ADARASCTWDPPQA-SCRDCRAPSA-N	319.361	0.800	0	40	DCAB	
CC(C)N1C[C@]2(CCN(C(=O)c3cnn(C)c3)C2)COCC1=O	2037984712	LBFBBHJSBWGGQJ-MRXNPFEDSA-N	320.393	0.520	0	40	DCAB	
CCC1(C(=O)OCC(=O)OCC(=O)O)COC(C)(C)OC1	2060997167	ZGHPIBWTGXQKPL-UHFFFAOYSA-N	304.295	0.337	0	40	DCAB	
O=C([C@@H]1CN(c2cnccn2)CCO1)N1CCC(F)(F)CC1	2087126114	CZDIUEGNKQEKDE-NSHDSACASA-N	312.320	0.940	0	40	DCAB	
O=C(C1CC1)N1CCN(Cc2nnnn2-c2ccccc2)CC1	23134150	AXBUAGZDNSJPNJ-UHFFFAOYSA-N	312.377	0.717	0	40	DCAB	
CN1C(=O)[C@@H]2[C@H]3O[C@H]([C@H]2C1=O)[C@@H]1ON=C(c2ccc(F)cc2)[C@@H]31	105631754	XKRLLAMVOQVICS-CXDPWYCBSA-N	316.288	0.557	0	40	DCAB	
O=c1[nH]c2ccc(S(=O)(=O)NCC3CCCC3)cc2[nH]c1=O	26847483	HULAKQGAXNRSAY-UHFFFAOYSA-N	323.374	0.685	0	40	DCAB	
CC(C)CNC(=O)C(=O)Nc1ccc(-c2nnn(C)n2)cc1	44920126	DKBDRTMXNBDQRF-UHFFFAOYSA-N	302.338	0.588	0	40	DCAB	
O=C(NC[C@@H]([C@H]1CCOC1)N1CCOCC1)c1ccccn1	44911479	WFXUIMCVQWSSBG-ZFWWWQNUSA-N	305.378	0.549	0	40	DCAB	
C[C@H]1CCC[C@@H](NC(=O)CCn2cc(S(N)(=O)=O)cn2)C1	58344307	QBBIVCOBDOIPGK-WDEREUQCSA-N	314.411	0.616	0	40	DCAB	
Cn1nccc1C(=O)NC[C@@]1(N2CCOCC2)CCSC1	63542102	MUHXNBJTOOFXLH-AWEZNQCLSA-N	310.423	0.358	0	40	DCAB	
Cc1noc2ncc(C(=O)N3CCN(S(C)(=O)=O)CC3)cc12	65367810	TYMPIZBELXQZHZ-UHFFFAOYSA-N	324.362	0.249	0	40	DCAB	
C[C@H]1CN2CCC[C@@H]2CN1S(=O)(=O)N1CCO[C@H](C)C1	72298298	IXTNHTYQMNMXCV-YNEHKIRRSA-N	303.428	0.120	0	40	DCAB	
O=S1(=O)C[C@@H]2[C@H](C1)NC(=S)N2c1ccc(F)cc1F	9341049	KSTVTTFNMLJMNA-WCBMZHEXSA-N	304.343	0.825	0	40	DCAB	
CCc1nn2c(=O)cc(CNCCn3cccn3)nc2s1	71879249	FCXVFSNPJCSTKR-UHFFFAOYSA-N	304.379	0.700	0	40	DCAB	
CC(C)[C@@H]1CN(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)CCO1	95465810	NBQLCJOOTSPXOS-UPJWGTAASA-N	306.428	0.697	0	40	DCAB	
Cc1nn(C)c(C)c1[C@@H](C)NC(=O)CC[C@H]1NC(=O)NC1=O	97985452	VHUFPZXLYHSJNF-GMSGAONNSA-N	307.354	0.202	0	40	DCAB	
O=C(c1ccco1)N1CCN(Cc2cc(=O)c(O)co2)CC1	21948377	DKHIMRZXFOZIEA-UHFFFAOYSA-N	304.302	0.896	0	40	DCAB	
COCCN1CCC(CNC(=O)[C@H](NC(N)=O)C(C)C)CC1	89791058	MQBASPVDVMARID-CYBMUJFWSA-N	314.430	0.154	0	40	DCAB	
C[C@@H]1CN(C)CCN1C(=O)Cn1nc(O)c2ccccc2c1=O	89938101	ICSHNYNSXRCEFJ-LLVKDONJSA-N	316.361	0.265	0	40	DCAB	
Cc1nnc2ccc(N3CCCN(C(=O)C4CC4)CC3)nn12	152816437	SCWCVBBUJVCZQI-UHFFFAOYSA-N	300.366	0.881	0	40	DCAB	
COC[C@]1(C)N=C(O)N(CC(=O)N(C)CC(F)(F)F)C1=O	331110092	IPMIKXZBSWEVOF-JTQLQIEISA-N	311.260	0.168	0	40	DCAB	
O=C(CCc1nc(C2CC2)no1)N1CCN(C2CC2)C(=O)C1	96450188	ZERCTUJQOVNRML-UHFFFAOYSA-N	304.350	0.713	0	40	DCAB	
O=C(c1cnccn1)N1CCc2nnc(Cn3cccn3)n2CC1	96259885	OAQLEOHCFHUIGW-UHFFFAOYSA-N	324.348	0.011	0	40	DCAB	
O=C(CCO)N1CCO[C@@H]2C[C@@H](COc3ccccn3)C[C@@H]21	96250547	LPCDDLOHFBWPQV-MELADBBJSA-N	306.362	0.849	0	40	DCAB	
CNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3cccc(C)n3)C[C@H]2N1C	96081536	HQDOTJZUFOADPT-FPMFFAJLSA-N	302.378	0.281	0	40	DCAB	
Cc1ccc(N2CC3(C[C@H](OCC(=O)N(C)C)CCO3)C2)nn1	247995404	MNZOHHCEUROQQI-CYBMUJFWSA-N	320.393	0.628	0	40	DCAB	
Cc1cnn(CC(=O)NC[C@]2(O)CCN(c3ccccn3)C2)c1	257206680	BEMRHDGPFVUTEH-MRXNPFEDSA-N	315.377	0.344	0	40	DCAB	
Cc1cc(C(=O)NC2(C(N)=O)CCOCC2)nn1[C@H](C)C1CC1	584908416	SLXWJDSMMNZMFV-LLVKDONJSA-N	320.393	0.927	0	40	DCAB	
CNC(=O)CC[C@@]1(OC)CCCN(C(=O)c2cncc(O)c2)C1	585278401	SMATYHCVWWSCIW-INIZCTEOSA-N	321.377	0.935	0	40	DCAB	
CNC(=O)C[C@@H]1CN(C(=O)c2ncccn2)Cc2cccn2C1	585099210	VPGIRPRMWPRKHJ-LBPRGKRZSA-N	313.361	0.686	0	40	DCAB	
O=c1cccnn1CCNS(=O)(=O)c1cccc(Cl)c1	11856376	IEFTYCKGZIWZDF-UHFFFAOYSA-N	313.766	0.875	0	40	DCAB	
C[C@@H](C(N)=O)N1CCC(NS(=O)(=O)c2ccccc2)CC1	14083234	MYTDISHZPPWQHZ-NSHDSACASA-N	311.407	0.303	0	40	DCAB	
COCCNC(=S)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	16211539	MPIVKCGHHLPYGL-UHFFFAOYSA-N	315.311	0.940	0	40	DCAB	
O=C(O)CC[C@H]1CCCCN1C(=O)[C@H]1CCS(=O)(=O)C1	50922034	RVBVHJFUHDPWOX-WDEREUQCSA-N	303.380	0.667	0	40	DCAB	
O=C(CS(=O)(=O)c1ccccc1)N[C@H]1CCCCNC1=O	40539967	UGVAEZGNBCMYEN-LBPRGKRZSA-N	310.375	0.245	0	40	DCAB	
COc1cccc(-n2nnc(C(=O)N3CCNC(=O)C3)c2C)c1	40514007	CORLLJYRSWODBT-UHFFFAOYSA-N	315.333	0.156	0	40	DCAB	
COc1ccc(OCCOC[C@H](O)CN2CCOCC2)cc1	20789791	GORSRZQECPDYEL-CQSZACIVSA-N	311.378	0.784	0	40	DCAB	
CC[C@@H]1CN(C(=O)c2cnn(-c3ccc(=O)[nH]n3)c2C)CCO1	32356456	NVADXSMGQUMCBD-LLVKDONJSA-N	317.349	0.515	0	40	DCAB	
CNC(=O)COC(=O)Cc1[nH]c(C(C)=O)c(C)c1C(=O)OC	52475171	UJOSEOZEKHCQLN-UHFFFAOYSA-N	310.306	0.144	0	40	DCAB	
CCOC(=O)[C@@H](N)CS[C@H]1CC(=O)N(c2ccccc2)C1=O	18143049	PUEJXRMYHGJBIJ-RYUDHWBXSA-N	322.386	0.942	0	40	DCAB	
CN(C)Cc1ccccc1CNC(=O)C1=NN(C)C(=O)CC1	21938501	KELSGWKTYMOXCD-UHFFFAOYSA-N	302.378	0.973	0	40	DCAB	
O=C(NC1CCN(C(=O)c2ccncc2)CC1)[C@@H]1CCCO1	53339896	NJLTXCJCCCPERO-AWEZNQCLSA-N	303.362	0.981	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CCN2CCCC[C@H]12	46996744	HCSCPAIDTALWEC-JHJVBQTASA-N	315.439	0.153	0	40	DCAB	
CN1C(=O)N[C@H](c2ccccc2)C2=C1CN(CCCO)C2=O	23424430	ZJGYQJNBJKIEOD-CQSZACIVSA-N	301.346	0.861	0	40	DCAB	
C[C@@H](NC(=O)CCN1CCN(CCO)CC1)c1ccccc1	54424024	URDUVJKTFHMINU-OAHLLOKOSA-N	305.422	0.864	0	40	DCAB	
CC[C@H]1CN(c2ncnc3c2cnn3C)CCN1C[C@H](C)O	107136551	SXKBSXRTYFNBTA-RYUDHWBXSA-N	304.398	0.645	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1nc2c(s1)CCC2	25769257	KMZAFIYOMJAVIU-UHFFFAOYSA-N	320.374	0.888	0	40	DCAB	
O=C(NCCN1CCOCC1)c1cc(Br)c[nH]1	35180147	PNWCZFMOFDBLIR-UHFFFAOYSA-N	302.172	0.839	0	40	DCAB	
COCCn1c(=O)c2ccc(C(F)(F)F)nc2n(C)c1=O	26131063	MXOJDFXHVOVQOC-UHFFFAOYSA-N	303.240	0.760	0	40	DCAB	
COc1ccc(S(N)(=O)=O)cc1C(=O)NCc1ccco1	3355003	UUFDREIVZDBLMJ-UHFFFAOYSA-N	310.331	0.866	0	40	DCAB	
O=C(NCCCNc1ccccn1)N[C@H]1CCCCNC1=O	45666986	RUQHWWZKSSJIOR-LBPRGKRZSA-N	305.382	0.852	0	40	DCAB	
O=C(CNC(=O)OCc1ccccc1)N[C@@H]1CCCCNC1=O	4029335	RCICHKSHQWTLNU-CYBMUJFWSA-N	319.361	0.698	0	40	DCAB	biogenic
CN1CCN(C[C@@H](CC(=O)NCc2ccccc2)C(=O)O)CC1	71280380	ISIHODBILGVKTA-OAHLLOKOSA-N	319.405	0.641	0	40	DCAB	
CN1CCN(C(=O)C2=NNC(=O)CC2)[C@@H](c2ccccc2)C1	65608188	KXPNMLXKIQECHT-CQSZACIVSA-N	300.362	0.768	0	40	DCAB	
CCN(C)[C@@H](C(=O)N1CCO[C@H](C(N)=O)C1)c1ccccc1	69581290	OPJFROGJMOZCGY-UONOGXRCSA-N	305.378	0.392	0	40	DCAB	
O=C(NCCO)[C@H]1CS[C@@H](Cc2ccccc2F)C(=O)N1	97110844	ZRMBSIUKJCGWFL-NEPJUHHUSA-N	312.366	0.077	0	40	DCAB	
COC(=O)CCNC(=O)CC1(Cn2cnnn2)CCCCC1	524733258	BQLHTRBVBOLVTF-UHFFFAOYSA-N	309.370	0.693	0	40	DCAB	
Cc1cc(CN2C[C@H](c3cnn(C)c3C)[C@@H](C(N)=O)C2)n(C)n1	527576796	OODRTPKFSCZMKD-CABCVRRESA-N	316.409	0.471	0	40	DCAB	
CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(CN)C(=O)O	218509916	ICSKYLWBWXKUCE-CKYFFXLPSA-N	303.767	0.880	0	40	DCAB	
Cc1ccc([C@@H]2CN(S(=O)(=O)c3cn(C)cn3)CCO2)nc1	72386236	PIYOJBFRWKOXNK-ZDUSSCGKSA-N	322.390	0.886	0	40	DCAB	
CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)[C@H]1C[C@@H]1C(=O)O	37828230	ONFAOOKKYIVFNF-BQBZGAKWSA-N	307.331	0.664	0	40	DCAB	
Cc1nc([C@@H]2CCCN2S(=O)(=O)c2cn(C)cn2)cc(=O)[nH]1	72364528	BLUITHFFUJBADO-NSHDSACASA-N	323.378	0.338	0	40	DCAB	
CN1CCN(C[C@H](O)CN(C)c2nccc3occc23)CC1	195575268	PZSIBCSZAXQPOA-CYBMUJFWSA-N	304.394	0.872	0	40	DCAB	
COc1coc(Cn2c(=O)c(=O)n(C)c3ccccc32)cc1=O	222376221	KOGGWJHZLJTKCR-UHFFFAOYSA-N	314.297	0.710	0	40	DCAB	
COCC(=O)N1Cc2cn(C)nc2[C@@H](COc2cccnc2)C1	96198036	ZMKDIOCUUXEOFT-CYBMUJFWSA-N	316.361	0.966	0	40	DCAB	
CC1(C)CN(S(=O)(=O)c2cncc(F)c2)CC[S@]1=O	96475488	VIDFCJSBYCNFAQ-SFHVURJKSA-N	306.384	0.752	0	40	DCAB	
O=C(CCO)N1CCO[C@]2(CCCN(C(=O)c3ccco3)C2)C1	96074960	SIOAUIXZENUSHU-MRXNPFEDSA-N	322.361	0.496	0	40	DCAB	
COc1cc(N2C[C@H]3OCC[C@H]3[C@@H](C(=O)NC3CC3)C2)ncn1	96041169	RWYFHZWCMUISQZ-RWMBFGLXSA-N	318.377	0.605	0	40	DCAB	
CNC(=O)[C@H]1C[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@H]1O2	96083562	DIOCSHKOKHHXHE-KWCYVHTRSA-N	324.402	0.519	0	40	DCAB	
CCOC(=O)c1cc(N)n(-c2cccc(S(N)(=O)=O)c2)n1	95094635	DANJNAFRJFQMMD-UHFFFAOYSA-N	310.335	0.279	0	40	DCAB	
O=C(c1cc[nH]n1)N1CC[C@]2(C[C@@H](Oc3ncccn3)CO2)C1	96072572	FZCMKQKLMFUXQU-ABAIWWIYSA-N	315.333	0.652	0	40	DCAB	
CCc1nnc2n1C[C@H](NC(=O)CCOC[C@@H]1CCCO1)CC2	97198675	MMTVTTAMLDRLHA-OLZOCXBDSA-N	322.409	0.857	0	40	DCAB	
COCC(=O)NC[C@H]1CN(Cc2nccs2)Cc2cncn21	247845077	PJPQLKMKWIASDK-LBPRGKRZSA-N	321.406	0.659	0	40	DCAB	
CN(C[C@]1(O)CCCN(c2cnccn2)C1)C(=O)c1ccon1	257339014	YZVWRHJHBKNOAQ-OAHLLOKOSA-N	317.349	0.568	0	40	DCAB	
O=c1cc(CCc2ccccc2)oc2c1[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O	257400904	CWMIROLCTHMEEO-JONQDZQNSA-N	318.325	0.227	0	40	DCAB	
CCn1cc(C(=O)N2CC[C@](O)(CN3CCOCC3)C2)c(C)n1	257322649	WGWCTRGNWMHWPC-INIZCTEOSA-N	322.409	0.121	0	40	DCAB	
CN1CCN(NC(=O)c2cccnc2O[C@@H]2CCOC2)CC1	253408275	XKELQPUZBCHGLE-GFCCVEGCSA-N	306.366	0.142	0	40	DCAB	
C[C@@H]1Oc2cc(S(=O)(=O)Nc3cnn(C)c3)ccc2NC1=O	252480934	CGKUGMYBUDTPHB-QMMMGPOBSA-N	322.346	0.940	0	40	DCAB	
CCNC(=O)CN(C)S(=O)(=O)c1ccc(OCC)cc1	16681668	YELZXFCIGSUFGC-UHFFFAOYSA-N	300.380	0.842	0	40	DCAB	
CC[C@H](O)CN1CCN(C(=O)[C@@H]2CCCN(C(C)=O)C2)CC1	71881757	LTKHMOKFSAXSAG-CABCVRRESA-N	311.426	0.160	0	40	DCAB	
Cc1cc(CS(=O)(=O)CC(=O)NC[C@H]2CCCO2)on1	46109660	XKXQWZJZRNXFPT-SNVBAGLBSA-N	302.352	0.193	0	40	DCAB	
C=CC(=O)NCc1ccc(C(=O)N2CCN(C(C)=O)CC2)cc1	57180252	IYJZCYIVALZKNK-UHFFFAOYSA-N	315.373	0.793	0	40	DCAB	
CN(C)[C@H](CNC(=O)CN1C(=O)CCC1=O)c1cccs1	38628946	JIDDAHKPJVFQEO-SNVBAGLBSA-N	309.391	0.616	0	40	DCAB	
NC(=O)[C@@H]1CC(C(=O)N2CCOCC2)=NN1c1ccc(F)cc1	40493757	PIEDGVOEPOBSCZ-ZDUSSCGKSA-N	320.324	0.105	0	40	DCAB	
O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)NCc1ccco1	12454969	XCMIMRIMWQMLRQ-UHFFFAOYSA-N	313.313	0.989	0	40	DCAB	
O=C(NCCN1CCOCC1)Nc1c[nH]c2ccccc2c1=O	13565862	UZCOHDQETGUHHH-UHFFFAOYSA-N	316.361	0.982	0	40	DCAB	
COc1cc(=O)n(C)cc1C(=O)N[C@@H]1CC[C@H]2OCCO[C@H]2C1	253397733	FYIRRHNZUPQERG-QKCSRTOESA-N	322.361	0.460	0	40	DCAB	
Cc1cc(N2CCO[C@@H](C(=O)N3CCOCC3)C2)nc(C)n1	1889101235	YIGFTVJFWFPYKM-CYBMUJFWSA-N	306.366	0.157	0	40	DCAB	
Cc1nccnc1C(=O)N1CC[C@@]2(COCC(=O)N(C)C2)C1	2037984497	CODPGHZGNFKLKF-HNNXBMFYSA-N	304.350	0.106	0	40	DCAB	
O=C(NC[C@H](c1ccsc1)N1CCOCC1)C(=O)NC1CC1	22766646	CHSMRTTYRWSUQM-CYBMUJFWSA-N	323.418	0.516	0	40	DCAB	
CS(=O)(=O)N1CCC(CNC(=O)NC2CCOCC2)CC1	225554021	NAGYLRUFXMBQAB-UHFFFAOYSA-N	319.427	0.136	0	40	DCAB	
CN1C(=O)[C@@H](NC(=O)C(=O)NC2CCCC2)c2ccccc21	40287907	UYXZBVMGVDMOQC-ZDUSSCGKSA-N	301.346	0.879	0	40	DCAB	
Cn1cccc1C(=O)N1CCC[C@@H](Cn2cc(CO)nn2)C1	20996668	PHOKLYPFBSTPOW-GFCCVEGCSA-N	303.366	0.661	0	40	DCAB	
COc1ccc(CN2C[C@H](O)[C@@H](N3CCOCC3)C2)cc1F	20536943	RQODIHKCPAGZGU-GJZGRUSLSA-N	310.369	0.712	0	40	DCAB	
COc1cc(OC)cc(C(=O)NCC(=O)O[C@@H]2CCOC2=O)c1	2658578	CLSSJHSBQJQNDV-GFCCVEGCSA-N	323.301	0.292	0	40	DCAB	
C[C@H]1CN(C(=O)c2ccc(CS(C)(=O)=O)o2)C[C@H]1N(C)C	76051587	CKVKLNVMZDNPPO-CMPLNLGQSA-N	314.407	0.846	0	40	DCAB	
O=C(CSCC(=O)N1C[C@H]2CCC[C@@H]2C1)N1CCOCC1	79093769	RSBZWSIVZNBFMP-CHWSQXEVSA-N	312.435	0.837	0	40	DCAB	
COC(=O)c1ccccc1NC(=O)CSc1nnc(C)n1N	2684298	SQSIOVVZXHJKQJ-UHFFFAOYSA-N	321.362	0.818	0	40	DCAB	
CCNC(=O)NC(=O)CSc1nnnn1-c1ccccc1	3510512	DFCVOSVPWARBEZ-UHFFFAOYSA-N	306.351	0.600	0	40	DCAB	
CC(=O)N1CCC[C@H]1[C@@H]1CCCN1CCC(=O)N1CCOCC1	71880583	LAJLSZKREBSRQK-HOTGVXAUSA-N	323.437	0.711	0	40	DCAB	
CCCN(CC(=O)NC(N)=O)C[C@@H]1COc2ccccc2O1	26663541	CQYXHWDBGYUNEJ-LLVKDONJSA-N	307.350	0.733	0	40	DCAB	
COc1ccc(S(=O)(=O)NCc2cccnc2)cc1C(N)=O	26745672	HMPFTCLSANJERW-UHFFFAOYSA-N	321.358	0.668	0	40	DCAB	
Cc1nnc(-c2ccc(NC(=O)C(=O)N3CCOCC3)cc2)o1	44892346	NSAKXLNGQSAQAQ-UHFFFAOYSA-N	316.317	0.842	0	40	DCAB	
CCOC(=O)CCNC(=O)c1cc(C)nc2c1c(=O)[nH]n2C	58214041	KCPLDZSULVTZII-UHFFFAOYSA-N	306.322	0.253	0	40	DCAB	
Cc1cc(C(=O)NCCNC(=O)COc2ccccc2)[nH]n1	48272540	ZZSPBSQDGOZYHG-UHFFFAOYSA-N	302.334	0.643	0	40	DCAB	
C[C@@H](Cc1ccco1)NC(=O)N1CCN(S(C)(=O)=O)CC1	44970320	HKAGUWDNAFXFNT-NSHDSACASA-N	315.395	0.497	0	40	DCAB	
O=C(NCCOc1cccc(F)c1)N[C@@H]1CCS(=O)(=O)C1	44946239	MAROTGYPFZZRJQ-LLVKDONJSA-N	316.354	0.691	0	40	DCAB	
CCn1c(=O)n(C[C@@H](O)CN2CCOCC2)c2ccccc21	44907685	VZMCHWVZYILFAQ-ZDUSSCGKSA-N	305.378	0.516	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2CO)cc1C(N)=O	36796836	UHLIKYXTZBRDPM-LLVKDONJSA-N	312.391	0.629	0	40	DCAB	
CNC(=O)C(=O)NCC(=O)NCCCSc1ccccc1	8735241	FTUXMEJHYODHKD-UHFFFAOYSA-N	309.391	0.147	0	40	DCAB	
COC(=O)C1=NN[C@]2(C)C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12	4871913	CWMNPKVIVXJWIM-XPTSAGLGSA-N	321.720	0.720	0	40	DCAB	
CS(=O)(=O)NC[C@H]1CO[C@@H]2CN(CCc3ccccc3)C[C@H]12	306129481	IELQIPRHPRWBHG-ARFHVFGLSA-N	324.446	0.725	0	40	DCAB	
C[C@H]1CCCN(C(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)C1	16642094	MSFMKFDTEQOLSA-NSHDSACASA-N	309.391	0.743	0	40	DCAB	
CC1CCC(NC(=O)CN2CCCS(=O)(=O)CC2)CC1	71897343	SMANQUOZLFYREV-UHFFFAOYSA-N	302.440	0.802	0	40	DCAB	
CO[C@H](C)C(=O)N1CCN([C@@H](C)C(=O)NC2CCCC2)CC1	75127512	ACZKOELAEQMFCX-QWHCGFSZSA-N	311.426	0.613	0	40	DCAB	
COCCn1c(=O)n(CC(=O)N2CCCC2)c2cccnc21	72346855	QWGYZQUDZXILKL-UHFFFAOYSA-N	304.350	0.467	0	40	DCAB	
COc1c(C(=O)O)cc(I)n(C)c1=O	218310991	BNADTRPMJSLFQE-UHFFFAOYSA-N	309.059	0.697	0	40	DCAB	
Cc1cc(N)nc(NCCc2ccc(S(N)(=O)=O)cc2)n1	217462958	FCRXUUASQMVZCN-UHFFFAOYSA-N	307.379	0.669	0	40	DCAB	
Cn1[nH]c([C@H]2CCCN2C(=O)c2ncc(F)cc2F)nc1=N	565091119	CUBKUCSLFSNPPO-SECBINFHSA-N	308.292	0.878	0	40	DCAB	
CC(C)N1CCN(C(=O)COc2ccccc2)[C@@H](C(N)=O)C1	72350905	IMMIPVGHUKQFAH-CQSZACIVSA-N	305.378	0.472	0	40	DCAB	
C=CCOC[C@@H](O)CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	43737040	HETZRKDPACLXIP-ILXRZTDVSA-N	304.390	0.831	0	40	DCAB	
Cc1nc(N2CCOCC2)nc2c1CCN(C(=O)C1CC1)CC2	96254575	VGBUMHPLHBGPCH-UHFFFAOYSA-N	316.405	0.959	0	40	DCAB	
CCOCC(=O)N1Cc2nccn2C[C@@H](Cn2cccn2)C1	96188587	ZAAIZYMZDGBJPU-CYBMUJFWSA-N	303.366	0.775	0	40	DCAB	
CC(=O)N1CCN(Cc2ccoc2)C[C@@]2(CC(=O)N(C)C2)C1	97952732	JJABJFSUBHBLMX-INIZCTEOSA-N	305.378	0.792	0	40	DCAB	
O=S(=O)(C1CC1)N1CCc2onc(Cn3cccn3)c2C1	96259779	NATJAWGWHZYUHO-UHFFFAOYSA-N	308.363	0.770	0	40	DCAB	
Cn1ccnc1CN1CCc2[nH]nc(C(=O)N3CC=CC3)c2C1	96187394	PEWUMCZXFJSSKV-UHFFFAOYSA-N	312.377	0.714	0	40	DCAB	
Cn1cc(CN2C[C@@H]3OCCN(c4ncccn4)[C@@H]3C2)cn1	96054428	UDKVIHISUNYYTI-KGLIPLIRSA-N	300.366	0.300	0	40	DCAB	
COCc1noc(CCNC(=O)c2cc(C)c(C)[nH]c2=O)n1	91973704	OMZZDLVUDAVWLI-UHFFFAOYSA-N	306.322	0.494	0	40	DCAB	
CNc1cc([C@H]2CCCN2C(=O)CN2CCOCC2)nc(C)n1	257292158	QKFXOFNGSHBTBI-CQSZACIVSA-N	319.409	0.822	0	40	DCAB	
Cn1cnc(S(=O)(=O)N[C@@H]2CCCN(c3ccccn3)C2)c1	257310864	UGYRWNCZDZNBAA-GFCCVEGCSA-N	321.406	0.762	0	40	DCAB	
Cc1cnn(CC(=O)N[C@@H]2CCC[C@@H](N3CCCC3)[C@@H]2O)c1	257321075	VZZPZYXQLSLODN-IIAWOOMASA-N	306.410	0.686	0	40	DCAB	
CCO[C@H]1CN(S(=O)(=O)c2cccnc2)Cc2ccnn2C1	253383551	LXOZBTXKERIXIP-ZDUSSCGKSA-N	322.390	0.888	0	40	DCAB	
CN1CCN(C(=O)CN2CCOCC2)C[C@H]1c1ccccc1	257307537	SZDDPPPWVDWTQC-INIZCTEOSA-N	303.406	0.834	0	40	DCAB	
O=C(N[C@@H]1CCN(c2ccc3nncn3n2)C1)c1cscn1	390829301	DJMRWDOHFKCQFR-SECBINFHSA-N	315.362	0.590	0	40	DCAB	
COCCNC(=O)[C@H]1CN(C(=O)c2cccs2)[C@@H]2CCO[C@H]12	585109142	XYRXPUBZXPPKKS-DMDPSCGWSA-N	324.402	0.740	0	40	DCAB	
CCOC(=O)[C@H](C)OC(=O)CCn1nnc2ccccc2c1=O	72305091	VRFIWROHPPNEAO-JTQLQIEISA-N	319.317	0.676	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H](C(=O)NOCc2ccccc2)C1	44375694	CIKUBMZLBVSRPD-ZDUSSCGKSA-N	312.391	0.906	0	40	DCAB	
O=C(NC[C@H]1CCCO1)N1CCN(c2nccs2)C(=O)C1	1565522100	IJCODOIHDUXOHH-SNVBAGLBSA-N	310.379	0.680	0	40	DCAB	
NC(=O)CCN1C(=O)N2CCN=C2c2cnn(-c3ccccc3)c21	19374510	CAJPFAYGCBSGHN-UHFFFAOYSA-N	324.344	0.750	0	40	DCAB	
Cn1cc(S(=O)(=O)N2CC[C@@H](n3cc(C4CC4)nn3)C2)cn1	390826294	HJUHXWMSOMTHIS-LLVKDONJSA-N	322.394	0.525	0	40	DCAB	
CN(C)C(=O)[C@@H]1CO[C@@H]2CCN(C(=O)C3CC(O)C3)C[C@@H]2C1	1614935250	XNFHOEHLOZPVNM-BMYFTYEUSA-N	310.394	0.099	0	40	DCAB	
O=C(C1CC(O)C1)N1CCc2ncnc(NC3CC3)c2CC1	1565548592	FWWBJUITBLRHDU-UHFFFAOYSA-N	302.378	0.749	0	40	DCAB	
C[C@@H](Oc1ccccc1F)C(=O)NCCN1C(=O)COC1=O	575617113	RYGGFPDXVKWDLM-SECBINFHSA-N	310.281	0.688	0	40	DCAB	
Cn1cc(-c2noc(CNc3ncnc4c3cnn4C)n2)cn1	575616987	PEOPLWHKSJGJFD-UHFFFAOYSA-N	311.309	0.759	0	40	DCAB	
CC(=O)NCCNC(=O)c1ccc(N2C[C@H](C)O[C@H](C)C2)nc1	30018376	YBNKUJMIZDCTQL-TXEJJXNPSA-N	320.393	0.561	0	40	DCAB	
NC(=O)[C@H]1CN(C(=O)NCc2nc3ccccc3s2)CCO1	51675192	QINKBKXNNQRJDZ-SNVBAGLBSA-N	320.374	0.692	0	40	DCAB	
Cc1nnc(SCc2nc3ccccc3c(=O)[nH]2)n(N)c1=O	2644933	IDFXOFLYPLMYLO-UHFFFAOYSA-N	316.346	0.189	0	40	DCAB	
Cc1cc(C)n2ncc(C(=O)NC[C@@H](C)N3CCOCC3)c2n1	29963628	FXAUCJOCAYQJMP-CYBMUJFWSA-N	317.393	0.797	0	40	DCAB	
COc1ccc(C(=O)N2C[C@@H](N3CCOCC3)[C@H](C)C2)nn1	76053635	JPUUUNVJHZYOKN-DGCLKSJQSA-N	306.366	0.278	0	40	DCAB	
O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)N1CCSCC1	103269961	KFPRHFZNHFUZSG-XRRVDJEJSA-N	306.387	0.369	0	40	DCAB	
COCCOC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C	6375599	VJGMQUWZFATDFA-UHFFFAOYSA-N	313.331	0.737	0	40	DCAB	
CCOC(=O)[C@@H]1CCCN(Cc2nc3c(cnn3C)c(=O)[nH]2)C1	54417620	SVHZBZRAFGGLTQ-SNVBAGLBSA-N	319.365	0.432	0	40	DCAB	
CCn1c(=O)c2ccccc2n2c(CN3CCOCC3)nnc12	23695826	FNFGRFPFHDLQAY-UHFFFAOYSA-N	313.361	0.896	0	40	DCAB	
Cc1cc(CN2CCN(c3ncnc4c3cnn4C)CC2)no1	24245239	AWFPDAZCQVTXDH-UHFFFAOYSA-N	313.365	0.982	0	40	DCAB	
CCCCn1nnnc1CN1C(=O)C(=O)N(CC(C)C)C1=O	25063401	MLMNCCVUXBUJSQ-UHFFFAOYSA-N	308.342	0.420	0	40	DCAB	
C[C@@H](OC(=O)c1cn2ccccc2n1)C(=O)NC(=O)NC1CC1	95469749	MXNUPLNSIJUXPD-SECBINFHSA-N	316.317	0.868	0	40	DCAB	
C[C@]1([C@H]2CCCN(CC(=O)NCC3CCC3)C2)NC(=O)NC1=O	72300683	MOFZTVBUWLTVPQ-BLLLJJGKSA-N	322.409	0.213	0	40	DCAB	
O=C1NC2=C(C(=O)N(CCCO)C2)[C@@H](c2ccc(O)cc2)N1	9317379	JEKFNMOONKHJKI-CYBMUJFWSA-N	303.318	0.225	0	40	DCAB	
Cc1oc(CO)cc1C(=O)OCc1nc(N)nc(N(C)C)n1	26289927	NIFIAZOJKLZZOH-UHFFFAOYSA-N	307.310	0.271	0	40	DCAB	
COCCNC(=O)CNC(=O)c1ccc2c(c1)CCC(=O)N2	10023886	STAXKYCWHAZUKL-UHFFFAOYSA-N	305.334	0.064	0	40	DCAB	
C[C@@]1(NC(=O)c2ccnc(-n3ccnc3)c2)CCS(=O)(=O)C1	48222731	ASUNCMMYNBSAJT-CQSZACIVSA-N	320.374	0.574	0	40	DCAB	
Cn1ncc2c(N3CCCC[C@H]3CNS(C)(=O)=O)ncnc21	45802089	SXGUVFNXFKJQLK-JTQLQIEISA-N	324.410	0.271	0	40	DCAB	
Cc1cccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)n1	37009307	JHIDTIMOQVEKCG-UHFFFAOYSA-N	305.359	0.967	0	40	DCAB	
COCCN(CCOC)C(=O)COC(=O)c1ccc(O)cc1	3314664	MJOATQGELJGCPH-UHFFFAOYSA-N	311.334	0.670	0	40	DCAB	
O=C(O)c1cccc(NC(=S)N[C@H]2CCS(=O)(=O)C2)c1	4124033	BJGHXGCBWSTMNK-JTQLQIEISA-N	314.388	0.858	0	40	DCAB	
Cn1nc(C(=O)Nc2cccc(C(=O)NC3CC3)c2)ccc1=O	14185628	SGZPCQFSXKYOAN-UHFFFAOYSA-N	312.329	0.925	0	40	DCAB	
O=c1n(CN2CCN(c3ncccn3)CC2)nc2ccccn12	14138122	IRVFDYZFMBTNTM-UHFFFAOYSA-N	311.349	0.066	0	40	DCAB	
C[C@H](Cn1cncn1)NS(=O)(=O)c1ccc2c(c1)COC2	66579569	SMIWVNUGJVJLFU-SNVBAGLBSA-N	308.363	0.675	0	40	DCAB	
NC(=O)NC(=O)CCN1C(=O)C[C@@H](Cc2ccc(F)cc2)C1=O	70014666	JGHOSKYUCXKLMT-SNVBAGLBSA-N	321.308	0.328	0	40	DCAB	
CNC(=O)CN(c1ccccc1C)S(=O)(=O)c1cnn(C)c1	69813399	QIENYSQTVNIKTR-UHFFFAOYSA-N	322.390	0.670	0	40	DCAB	
C[C@@H](Sc1ccccn1)C(=O)NC[C@H]1CN2CCN1CC2	89478602	MMKXNMGCGGRGMO-OLZOCXBDSA-N	306.435	0.678	0	40	DCAB	
CN1CCN(N2CN(CCO)Cn3c2nc2ccccc23)CC1	20637211	JSOPWWSPTOLCIQ-UHFFFAOYSA-N	316.409	0.228	0	40	DCAB	
O=C(N1CCCN(C(=O)C2(O)CCCC2)CC1)C1(O)CCCC1	86588457	CODWFKXISDUSMM-UHFFFAOYSA-N	324.421	0.658	0	40	DCAB	
Cc1ccc(NC(=O)N[C@H](C)CO)cc1NC(=O)N[C@H](C)CO	32779576	HSDWQNBWRAIATL-GHMZBOCLSA-N	324.381	1.000	0	40	DCAB	
COc1cccc(C(=O)N2CCC(C(=O)NCCO)CC2)c1	408969446	NPRXACHZOQRJRX-UHFFFAOYSA-N	306.362	0.656	0	40	DCAB	
C[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2CCCO	524730611	OZTKQEKXAJCTFB-RBOXIYTFSA-N	304.346	0.595	0	40	DCAB	biogenic
CS(=O)(=O)c1cn[nH]c1[C@H]1CCCN(C(=O)c2cnco2)C1	72386338	RRLBDYHHYNNDDG-VIFPVBQESA-N	324.362	0.821	0	40	DCAB	
O=C1CCSC[C@H](C(=O)NCc2ccc3c(c2)OCO3)N1	75171138	STFIZTPBJYWJGD-SNVBAGLBSA-N	308.359	0.653	0	40	DCAB	
O=C([C@H]1CCOC1)N1Cc2nccn2C[C@@H](Cn2cncn2)C1	96188656	SQEQEIHWLJDSHD-OLZOCXBDSA-N	316.365	0.170	0	40	DCAB	
CCS(=O)(=O)C[C@@]1(c2ccc(C)cc2)OC[C@@H](CO)O1	96531833	SDCFOOMUBOCGSS-ZIAGYGMSSA-N	300.376	0.990	0	40	DCAB	
C[C@H](CN1CCN(c2ccccc2)CC1)NC(=O)c1cnn[nH]1	96423778	FLXLTAOISMBWLK-CYBMUJFWSA-N	314.393	0.745	0	40	DCAB	
Cc1cccc(CN2C(=O)CC[C@@H]3[C@H]2CCN3S(C)(=O)=O)n1	96186542	KTNKGLNWWLLEQB-ZIAGYGMSSA-N	323.418	0.915	0	40	DCAB	
COc1nc(N2CCC[C@@H]2C(N)=O)ncc1Br	235021867	FJBVYMWJORZOGS-SSDOTTSWSA-N	301.144	0.702	0	40	DCAB	
CC(=O)Nc1cnn(CC2CCN([C@H]3COC[C@@H]3O)CC2)c1	257312552	UOMMJXOTBVRTSB-GJZGRUSLSA-N	308.382	0.313	0	40	DCAB	
CNC(=O)[C@@H]1CN(C)CCN(C(=O)c2cc(C(C)(C)C)n[nH]2)C1	257301597	RZBVAQQRIIJZDR-LLVKDONJSA-N	321.425	0.457	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H](n2cnc3ccccc3c2=O)C1	575616951	OOZBZRHUMHHWBP-NSHDSACASA-N	307.375	0.993	0	40	DCAB	
CNC(=O)C[C@H]1CN(C(=O)c2ccnnc2)Cc2cccn2C1	585099023	CIHUUHGCJDDBOL-GFCCVEGCSA-N	313.361	0.686	0	40	DCAB	
Cc1noc(C)c1CN1C[C@]2(CCCN(C[C@@H](O)CO)C2)C1=O	585099612	SHDKQCINRXSAGN-CZUORRHYSA-N	323.393	0.069	0	40	DCAB	
CN(CC(N)=O)CC(=O)NCc1cc(Br)cs1	49237029	HTRABDDSQQOGHE-UHFFFAOYSA-N	320.212	0.544	0	40	DCAB	
CCCn1[nH]cc/c1=N\C(=O)CN1CCN(C[C@H](C)O)[C@H](C)C1	106868157	DCGKJTGVDCTDSW-ABPMUZLRSA-N	323.441	0.040	0	40	DCAB	
COCCNS(=O)(=O)c1c[nH]c(C(=O)N[C@@H](C)C2CC2)c1	78869746	YQRRMDQMWJUBEI-VIFPVBQESA-N	315.395	0.468	0	40	DCAB	
C[C@@H]1CC(=O)n2c(s/c(=C/c3ccc4c(c3)OCO4)c2=O)=N1	16608409	PLMBJFGIZSLEDQ-OPYOOOJUSA-N	316.338	0.519	0	40	DCAB	
O=C(O)/C=C\C(=O)NCCCCCCNC(=O)/C=C/C(=O)O	18188873	WPUBWLUSKQXZNQ-CGXWXWIYSA-N	312.322	0.061	0	40	DCAB	
CN(C)C1=N[C@@](NCc2ccccc2)(N(C)C)OC(N(C)C)=N1	19327999	IBDKETAUYNAJSL-INIZCTEOSA-N	318.425	0.815	0	40	DCAB	
CN(C)c1ccc(O[C@H]2CCN(S(=O)(=O)C3CC3)C2)nn1	225450387	QGVFARNBWTYVIO-JTQLQIEISA-N	312.395	0.488	0	40	DCAB	
Cn1cc(C(=O)NC[C@H](c2ccoc2)N2CCSCC2)nn1	245174486	YORMZWLEULIWQE-CYBMUJFWSA-N	321.406	0.928	0	40	DCAB	
COCCn1cc2c(n1)[C@H](CNC(=O)c1csnn1)OCC2	1565550122	QGCQHOJQVJZQJT-NSHDSACASA-N	323.378	0.425	0	40	DCAB	
O=C(NC1CCC1)[C@H]1CCc2c(C(=O)N3CCC3)ncn2C1	2055771944	LTGXOWNUUSFXQJ-NSHDSACASA-N	302.378	0.960	0	40	DCAB	
COCC(=O)N1CCc2ncc(CNC(=O)C3CCC3)n2CC1	2055772215	ISOVSFRJMSYUJK-UHFFFAOYSA-N	320.393	0.331	0	40	DCAB	
O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2nn[nH]c2c1	575607714	NWQDMTLMIKMFEJ-UHFFFAOYSA-N	324.344	0.822	0	40	DCAB	
Cc1cnc(CN2CCN(c3ccc4nnc(C)n4n3)CC2)cn1	69697853	QMRAOMBBYPFEBH-UHFFFAOYSA-N	324.392	0.853	0	40	DCAB	
Cc1noc(COCC(=O)N2C[C@@H](N3CCOCC3)[C@H](C)C2)n1	76054091	HRAIEBCSZLJICE-DGCLKSJQSA-N	324.381	0.074	0	40	DCAB	
Cn1cc(NC(=O)Cc2c[nH]c3ccccc23)c(=O)n(C)c1=O	76019059	AQXGIUMDMYDSEN-UHFFFAOYSA-N	312.329	0.747	0	40	DCAB	
CC(C)NC(=O)CN1C(=O)N[C@]2(CCc3ccccc32)C1=O	3463782	PEWKUZSJFPNWGR-INIZCTEOSA-N	301.346	0.905	0	40	DCAB	
Cn1nnnc1NC(=O)Cn1c(=O)oc2ccc(Cl)cc21	4939989	OSGKGCJUBLRDBU-UHFFFAOYSA-N	308.685	0.410	0	40	DCAB	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)COCCOCC(N)=O)C2	102960148	IRNKFZWRARRMNB-OZVIIMIRSA-N	312.410	0.836	0	40	DCAB	
CCOCCN1CCN(CCS(=O)(=O)C(F)(F)F)CC1	69738312	DJTSVUGRCDPAIP-UHFFFAOYSA-N	318.361	0.575	0	40	DCAB	
CSCC(=O)N1CCC2(CC1)CC(NS(C)(=O)=O)C2	108533986	KACXWWUDPJUWKW-UHFFFAOYSA-N	306.453	0.670	0	40	DCAB	
Cn1c(COC(=O)c2cc3c(s2)CCC3)cc(=O)n(C)c1=O	10620901	PKLHYDJJVVULCY-UHFFFAOYSA-N	320.370	0.991	0	40	DCAB	
CN(C)[C@H](CNC(=O)[C@@H]1CCCN(C(N)=O)C1)c1ccco1	48289065	QDSXEIZVLRBDIT-VXGBXAGGSA-N	308.382	0.789	0	40	DCAB	
C[C@H]1CCCN(S(=O)(=O)NCCCN2CCOCC2)C1	58723602	VGBYAOPGOZLOGH-ZDUSSCGKSA-N	305.444	0.275	0	40	DCAB	
NC(=O)NCCC(=O)N1CCC[C@H]1c1nnc2n1CCCCC2	48355904	QKBLTKFVNQAUEI-NSHDSACASA-N	320.397	0.726	0	40	DCAB	
CCCNC(=O)CN1C(=O)N[C@](C)(c2ccc(OC)cc2)C1=O	8889326	MLFSWAMGPOEULT-MRXNPFEDSA-N	319.361	0.988	0	40	DCAB	
O=C(N1CCOCC1)N1CCN(CC2(O)CCCCC2)CC1	69877190	PKTRJLHTFHDGBR-UHFFFAOYSA-N	311.426	0.751	0	40	DCAB	
CCN(CC)C(=O)CN(C)CC(=O)Nc1c(C)nn(C)c1C	7591505	OLIVMJCQLANDFU-UHFFFAOYSA-N	309.414	0.776	0	40	DCAB	
CN(C)S(=O)(=O)N1CCN(C(=O)Cc2ccsc2)CC1	25206408	HITGFRBMTDPYOL-UHFFFAOYSA-N	317.436	0.241	0	40	DCAB	
O=C(CN1CCN(C(=O)CN2CCCC2)CC1)NC1CCCC1	69373311	MLADMVOXALCVTB-UHFFFAOYSA-N	322.453	0.285	0	40	DCAB	
COCCCCNC(=O)c1nc(Br)cnc1N	72301545	XWXVDAVOFOTGFV-UHFFFAOYSA-N	303.160	0.978	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)N[C@@H]1CCc2c(O)cccc21	71920315	APSHSORLFOKYMB-JOYOIKCWSA-N	310.375	0.866	0	40	DCAB	
O=C(c1c[nH]c2cc(Cl)ccc2c1=O)N1CC[C@H](O)[C@@H](O)C1	72144820	CUJPNSASKANDPH-STQMWFEESA-N	322.748	0.749	0	40	DCAB	
CS(=O)(=O)c1ccc(CCNC(=O)c2ccc[nH]c2=O)cc1	72297204	ZMWBEIGSQZIILM-UHFFFAOYSA-N	320.370	0.751	0	40	DCAB	
C[C@](O)(CNS(=O)(=O)c1cc(F)ccc1Cl)C(=O)O	97895603	GYPJHZJTQTXZAI-JTQLQIEISA-N	311.718	0.593	0	40	DCAB	
C[C@H](O)C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1	95451713	ZQWPKSKIFFXCQZ-JTQLQIEISA-N	316.354	0.039	0	40	DCAB	
CCS(=O)(=O)NCCCNC(=O)[C@H](C1CC1)N1CCCC1	95939785	KRGGDVXQISDNOX-ZDUSSCGKSA-N	317.455	0.306	0	40	DCAB	
Cc1c[nH]nc1[C@H]1CCCN(S(=O)(=O)N2CCOCC2)C1	72385313	MPZXGURQFWTFKQ-LBPRGKRZSA-N	314.411	0.475	0	40	DCAB	
Cc1nnc(CNC(=O)c2nnn(-c3nccs3)c2C)o1	49032432	KLBSYOIDXJBVLD-UHFFFAOYSA-N	305.323	0.654	0	40	DCAB	
Cc1cc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)c(C)s1	44868336	JJBYNXZQXPFXSO-VIFPVBQESA-N	309.434	0.830	0	40	DCAB	
Cc1cnc(C(=O)N2C[C@H]3CN(c4cncnc4)C(=O)[C@H]3C2)cn1	96245195	WHOJMUFJHVCJAI-AAEUAGOBSA-N	324.344	0.310	0	40	DCAB	
COc1ccc(O[C@H]2COCCN(S(C)(=O)=O)C2)cc1	96113218	RNVKAHQETKANCN-CYBMUJFWSA-N	301.364	0.734	0	40	DCAB	biogenic,in-vitro
CC(C)c1n[nH]c(NC(=O)Cn2nnc3ccccc3c2=O)n1	95478201	DNWHWABUJOQPFW-UHFFFAOYSA-N	313.321	0.672	0	40	DCAB	
OCCN1CCN(C2CCN(Cc3cccnc3)CC2)CC1	95346065	GSRMXRQHFDQNRS-UHFFFAOYSA-N	304.438	0.656	0	40	DCAB	
O=C(O)c1ccc(C(=O)N2CCC[C@@H]2Cn2cncn2)cn1	607834243	GFZVSLGMWOQBIJ-LLVKDONJSA-N	301.306	0.676	0	40	DCAB	
Cc1c[nH]c([C@H]2CCCN2C(=O)Cn2nc(C)ccc2=O)n1	257304445	SLQYENWQVXMWQT-GFCCVEGCSA-N	301.350	0.947	0	40	DCAB	
CNC(=O)/C=C/CNC(=O)c1ccc(N2CCCC2=O)cc1	575617825	PACQUPMBNMKDSN-DUXPYHPUSA-N	301.346	0.845	0	40	DCAB	
CC[C@@H](CO)N1CCN(c2ccccc2S(C)(=O)=O)CC1	78524582	FLCDPWFLFUHKGV-ZDUSSCGKSA-N	312.435	0.983	0	40	DCAB	
CN(Cc1ccc(C(=O)O)cc1)C(=O)[C@@H]1CCS(=O)(=O)C1	37863541	HMVZVXLNTAOIEO-GFCCVEGCSA-N	311.359	0.778	0	40	DCAB	
Cn1cnc2c(NCc3cn(-c4ccncc4)nn3)ncnc21	1775972610	NJHOAFKUKFDMHT-UHFFFAOYSA-N	307.321	0.951	0	40	DCAB	
COCCN1CC2=C(C1=O)[C@H](c1cccc(OC)c1)NC(=O)N2	12113444	AQUPUGYNWSFNFT-AWEZNQCLSA-N	317.345	0.792	0	40	DCAB	
CC(C)C(=O)NCCn1nc([C@@H]2CCNC2)c2nccnc21	19086195	UVUZIBATMYBCRO-LLVKDONJSA-N	302.382	0.675	0	40	DCAB	
Cn1cnc(S(=O)(=O)NCCNC(=O)c2cccs2)c1	206633506	QQTPOSMIMZKEQY-UHFFFAOYSA-N	314.392	0.190	0	40	DCAB	
CC(C)C[C@@H](NC(=O)CNC(=O)/C=C/c1ccco1)C(N)=O	1576292	JRGRHYPAYAJGAF-BTDICHCPSA-N	307.350	0.425	0	40	DCAB	
CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)Cc1ccc(Cl)cc1	1848352420	WEWFACYKXYTPAM-OLZOCXBDSA-N	309.797	0.675	0	40	DCAB	
Cc1ccc(O[C@@H]2CCN(S(=O)(=O)c3cn(C)cn3)C2)nc1	238977998	ZYSNXDPBGBUEHH-GFCCVEGCSA-N	322.390	0.966	0	40	DCAB	
CO[C@H]1CCN(C(=O)c2csnn2)[C@H]1Cc1cnn(C)c1	1565552554	ZNIPHZLWCNKXSF-RYUDHWBXSA-N	307.379	0.744	0	40	DCAB	
Cc1nn(C)c(C(=O)N[C@H](C)CN2CCOCC2)c1Cl	20028531	DLMDXCCEFUSVLA-SECBINFHSA-N	300.790	0.832	0	40	DCAB	
CNC(=O)COc1cccc(N[C@H](C)C(=O)N2CCOCC2)c1	30492943	ZXQZAPRXYNWNQW-GFCCVEGCSA-N	321.377	0.471	0	40	DCAB	
CC(C)COc1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1	40512079	KDPQGDVECSXFHM-UHFFFAOYSA-N	312.391	0.842	0	40	DCAB	
NC(=O)C1CCN(CCCc2nnnn2-c2ccccc2)CC1	51185774	WHGJSKPCMZAXRI-UHFFFAOYSA-N	314.393	0.792	0	40	DCAB	
CCCCC(=O)Nc1ccccc1-c1nnn(CC(N)=O)n1	4568765	QRRWRVRTFBXRRJ-UHFFFAOYSA-N	302.338	0.954	0	40	DCAB	
Cc1n[nH]c(NNS(=O)(=O)c2ccc(Cl)cc2)nc1=O	13683298	WYZRZYWWYZTXPS-UHFFFAOYSA-N	315.742	0.432	0	40	DCAB	
CC1CCC2(CC1)NC(=O)N(NC(=O)CNC(C)(C)C)C2=O	14121010	ORNVJTNEKMIJQI-UHFFFAOYSA-N	310.398	0.906	0	40	DCAB	
Cc1cc(C(=O)N2CCCC[C@@H]2CNS(C)(=O)=O)on1	24681363	SSQVTSRLNADCAY-SNVBAGLBSA-N	301.368	0.527	0	40	DCAB	
CN(C)c1ccc(C(=O)NCCNC(=O)c2ccco2)cn1	28984648	PZZMISMVXWYFOP-UHFFFAOYSA-N	302.334	0.900	0	40	DCAB	
COc1cccc(N2Cc3nc(=O)n(CC(C)=O)n3C2=O)c1	36367349	JVFJWLKOADWAME-UHFFFAOYSA-N	302.290	0.631	0	40	DCAB	
COc1ccc(CNC(=O)[C@@H](C)OC(=O)[C@H](C)NC(C)=O)cc1	40456753	BDPSMDWITVPGRC-WDEREUQCSA-N	322.361	0.768	0	40	DCAB	
NS(=O)(=O)N1CCC[C@H]1C(=O)NC1CCCCCCC1	40539327	JTWXQWQUXLWSAW-LBPRGKRZSA-N	303.428	0.883	0	40	DCAB	
O=C(NC[C@@H]1CCOC1)c1cccc(N2CCCS2(=O)=O)c1	41369699	JQOIBWGWPBOBPU-LBPRGKRZSA-N	324.402	0.993	0	40	DCAB	
CCCN1CCN(C(=O)c2cccnc2-n2cncn2)CC1	43607968	LGHQFGCKSAYZFF-UHFFFAOYSA-N	300.366	0.830	0	40	DCAB	
O=C(NC[C@@H](O)c1ccc(O)cc1)C(=O)Nc1ccccc1O	44890678	FJKKIRCYLCCUDW-CQSZACIVSA-N	316.313	0.886	0	40	DCAB	
NC(=O)NC[C@H]1CCCN(Cc2cc(=O)n3ccsc3n2)C1	48287352	NTFYPZLVLLWUJK-SNVBAGLBSA-N	321.406	0.636	0	40	DCAB	
COc1ccc(S(=O)(=O)NC[C@H]2CCOC2)cc1C(N)=O	48354150	MJWOCERGTZRCIY-SECBINFHSA-N	314.363	0.109	0	40	DCAB	
CCOCCN1CCN([C@H](C)C(=O)Nc2cc(C)on2)CC1	69656114	WZTLUTIEYYEAKU-CYBMUJFWSA-N	310.398	0.964	0	40	DCAB	
Cn1cc([C@H]2C[C@@H]2C(=O)N2CCN(CC(C)(C)O)CC2)cn1	69844770	ZBRQCBHYTWMNIG-KGLIPLIRSA-N	306.410	0.439	0	40	DCAB	
O=C1CC[C@@H](C(=O)N[C@H]2CCN(c3ccc(F)cc3F)C2)N1	69977302	XZZZRYBQKVWYAB-JQWIXIFHSA-N	309.316	0.938	0	40	DCAB	
CN(C)C[C@H]1CN(C[C@H](O)COCc2cccs2)CCO1	70004073	MOLWTYDNTQIKAO-KBPBESRZSA-N	314.451	0.888	0	40	DCAB	
CS(=O)(=O)NCCN(CCCO)[C@H]1CCc2ccccc21	71907834	HVGQZWAXPYPYFO-HNNXBMFYSA-N	312.435	0.908	0	40	DCAB	
C[C@]1(C2CC2)NC(=O)N(CC(=O)OC2([C@@H]3CCOC3)CC2)C1=O	71913725	WHHRSGUOKZLRNB-IAQYHMDHSA-N	322.361	0.819	0	40	DCAB	
COc1ccc([C@H]2[C@@H](C(=O)NCCO)CCC(=O)N2C)cc1	72241997	DSXYKMVGHXBEMK-ZFWWWQNUSA-N	306.362	0.713	0	40	DCAB	
C[C@@H](Cn1cccn1)NCC(=O)NCC(C)(C)N1CCOCC1	72267726	VAOSWUACPUQTBH-AWEZNQCLSA-N	323.441	0.088	0	40	DCAB	
Cc1nc([C@@H]2CCCN2C(=O)[C@H]2CCCN(C(N)=O)C2)no1	76043740	JLVNOBWSNILJGO-QWRGUYRKSA-N	307.354	0.832	0	40	DCAB	
C[C@H](NC(=O)c1ccc(N2CCNC2=O)cc1)C(=O)N(C)C	77194290	ZNDUJDMMVVTVEN-JTQLQIEISA-N	304.350	0.423	0	40	DCAB	
CC(C)N1C(=O)N[C@]2(CCN(CCc3cnn(C)c3)C2)C1=O	84597378	HILOXQOBMBCUBI-HNNXBMFYSA-N	305.382	0.367	0	40	DCAB	
Cn1cc(C(=O)N2CC(c3nc(-c4ccco4)no3)C2)nn1	90567436	BUJFZHAXBUZXQY-UHFFFAOYSA-N	300.278	0.698	0	40	DCAB	
CCN1C(=O)C[C@@H](Nc2ccc3c(c2)NC(=O)[C@H](C)O3)C1=O	96839883	OWQIAKCWXCXJNP-GZMMTYOYSA-N	303.318	0.965	0	40	DCAB	
COc1ccc([C@H]2C=C(C(=O)O)Nc3c(C(N)=O)nnn32)cc1	101353793	PFNWJVKOSNUGNQ-SNVBAGLBSA-N	315.289	0.369	0	40	DCAB	
COCCN1CCCC2(CCN(C(=O)[C@H]3CCOC3)CC2)C1=O	108536403	DSWIJFAKCGVRCQ-AWEZNQCLSA-N	324.421	0.901	0	40	DCAB	
CN(C)CCOC[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1c[nH]cn1	248039298	VIFQJRZDNYDPSZ-QEJZJMRPSA-N	322.409	0.608	0	40	DCAB	
CN(C)C[C@@]1(O)CCN(S(=O)(=O)c2cccc(F)c2)C1	257261460	LHKHHZPQIROQDA-ZDUSSCGKSA-N	302.371	0.513	0	40	DCAB	
COc1cc(CCC(=O)N[C@@H]2CC[C@@H](N3CCCC3)[C@@H]2O)on1	257271985	NAPSMYIDSXPYPD-XJKCOSOUSA-N	323.393	0.720	0	40	DCAB	
O=C(c1cccnc1)N1CCOC[C@@H](Cc2cc(O)ncn2)C1	257292152	QKFODEJXXBPKFM-LBPRGKRZSA-N	314.345	0.909	0	40	DCAB	
Cc1cc(C)nc(NCC2(N3CCOCC3)CCOCC2)n1	334023474	FJINMFWLRCBCRH-UHFFFAOYSA-N	306.410	1.387	0	40	DCAB	
O[C@@H]1[C@@H](NCc2ccc(F)cc2)CO[C@H]1CN1CCOCC1	514289722	ZLEPPDDTGPHNIV-HRCADAONSA-N	310.369	0.376	0	40	DCAB	biogenic,in-vitro
Cc1nc(C)c(CCC(=O)N2CCNC[C@](C)(F)C2)c(O)n1	517142715	WQUKVOWMJHJNBI-HNNXBMFYSA-N	310.373	0.892	0	40	DCAB	
C[C@@H]1C[C@@H]1C(=O)N1CC2(C[C@H](OCC(=O)N(C)C)CCO2)C1	575402921	DSGXBXCKORUEQH-UPJWGTAASA-N	310.394	0.507	0	40	DCAB	
COC[C@@H]1CC2(CCN(C(=O)Cc3ccn(C)n3)CC2)CN1C	585103862	SNUDEAVQTBGXHU-HNNXBMFYSA-N	320.437	0.922	0	40	DCAB	
CO[C@H]1CN(C(C)=O)C[C@@H]1CC(=O)NCCc1ccncc1	585281106	TUCSARKANFVCGY-GJZGRUSLSA-N	305.378	0.624	0	40	DCAB	
CN(C)Cc1cncc2c1CCN(C(=O)[C@@H]1[C@H]3COC[C@H]31)C2	1565553199	NUBLNTJRGFQGAW-ZSHCYNCHSA-N	301.390	0.920	0	40	DCAB	
CCN=c1nc(N2CCN(CC(=O)N3CCCC3)CC2)cc[nH]1	1889109034	ZLHDVQVYVVIYFN-UHFFFAOYSA-N	318.425	0.075	0	40	DCAB	
NC(=O)c1cc(OC2CN(C(=O)c3cncc(F)c3)C2)ccn1	1889139087	AOSOBXMORXVBQY-UHFFFAOYSA-N	316.292	0.618	0	40	DCAB	
CCN=c1cc(C)nc(N2CCN(Cc3noc(C)n3)CC2)[nH]1	2087126993	OSSOMKNZFHZEQJ-UHFFFAOYSA-N	317.397	0.652	0	40	DCAB	
COc1ccnc(N2CCN(Cc3cnn(C)c3)[C@H](C)C2)n1	2298031339	RTLRIVMQTAGINU-GFCCVEGCSA-N	302.382	0.929	0	40	DCAB	
CS(=O)(=O)N(CC(=O)NC[C@H]1CCCO1)c1ccccc1	886215	SYYOZNMYTYZTIT-CYBMUJFWSA-N	312.391	0.748	0	40	DCAB	
CC(C)C[C@@H](NC(=O)C(=O)N[C@H](CC(C)C)C(=O)O)C(=O)O	1733688	NLBWWURQVQBCBC-NXEZZACHSA-N	316.354	0.217	0	40	DCAB	biogenic
CCOC(=O)CNS(=O)(=O)c1cccc2nsnc12	2170109	VYLHEMDLSGJXGM-UHFFFAOYSA-N	301.349	0.533	0	40	DCAB	
O=C1CCc2cc(S(=O)(=O)N3CCOCC3)cc3c2N1CC3	5153463	VLIWXVYBYCRRRA-UHFFFAOYSA-N	322.386	0.543	0	40	DCAB	
COCCn1c(C)cc(C(=O)COC(=O)Cn2cnnn2)c1C	7036381	UKTLSJHNEBDXOF-UHFFFAOYSA-N	321.337	0.164	0	40	DCAB	
COC(=O)COc1ccc(S(=O)(=O)NCCO)cc1Cl	8092079	DRQJIDFONKTYIO-UHFFFAOYSA-N	323.754	0.162	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)N[C@@H](C)COC)ccc1OC	8476105	RFXGCXJHWCAODB-VIFPVBQESA-N	316.379	0.368	0	40	DCAB	
CCCn1nnnc1COC(=O)[C@H]1COc2ccccc2O1	8516110	ORJKRXRCBAAWMQ-GFCCVEGCSA-N	304.306	0.966	0	40	DCAB	
Cc1ccc([C@@H]2NC(=O)NC3=C2C(=O)N(C[C@H](C)O)C3)cc1	8755442	FXSFMYTXKXGGCT-HZMBPMFUSA-N	301.346	0.826	0	40	DCAB	
C[C@H](C(=O)O)N1CC[C@@]2(CCC1=O)NC(=O)c1cccnc1N2	12085895	GDNHGBQVDVKVMU-RFAUZJTJSA-N	318.333	0.419	0	40	DCAB	
COC(=O)c1cccc(NC(=O)CCN2C(=O)CCC2=O)c1	12757780	CGYAMBZGSBTHJM-UHFFFAOYSA-N	304.302	0.951	0	40	DCAB	
CCn1c(NCc2cccnc2)nc2c1c(=O)n(C)c(=O)n2C	23115192	QPSFWYKKOXKVIY-UHFFFAOYSA-N	314.349	0.461	0	40	DCAB	
COc1cccc(N2CCN(CCN3C(=O)CCC3=O)CC2)c1	26921193	GYHKVOJIUUDHCF-UHFFFAOYSA-N	317.389	0.966	0	40	DCAB	
O=C(CCn1nnc2ccccc2c1=O)OC[C@H]1CCCO1	28452999	GZFPYBFYVDENGB-LLVKDONJSA-N	303.318	0.904	0	40	DCAB	
CCOCCCNC(=O)C1=NN(c2ccccc2)C(=O)[C@H](C)N1	32659318	JOEDZCSNQSSKEP-LBPRGKRZSA-N	318.377	0.868	0	40	DCAB	
CC(=O)N1CCN([C@@H](C)C(=O)Nc2sccc2C(N)=O)CC1	37224373	ZOKYWQWICWWGFB-VIFPVBQESA-N	324.406	0.338	0	40	DCAB	
C[C@]12CCC(=O)N1[C@H](C(=O)N1CCC[C@@H]1CC(=O)O)CS2	42145299	IVNWVYUXSFKPJO-BFVZDQMLSA-N	312.391	0.906	0	40	DCAB	
CS(=O)(=O)NC(=O)c1ccc(S(=O)(=O)C(F)F)cc1	42280357	GLZDSXZTFHXDSR-UHFFFAOYSA-N	313.303	0.372	0	40	DCAB	
CCN(CC(=O)N(C)C)C(=O)CCNC(=O)c1cccs1	42718172	KUYQUWXYXNGXFP-UHFFFAOYSA-N	311.407	0.805	0	40	DCAB	
NCCCCNS(=O)(=O)c1cncc(Br)c1	44243135	YRJZUMFIOSOJAG-UHFFFAOYSA-N	308.201	0.861	0	40	DCAB	
C[C@H](OCC(F)(F)F)C(=O)N1CCN(S(C)(=O)=O)CC1	44939356	QKYROPOHLVRHEA-QMMMGPOBSA-N	318.317	0.058	0	40	DCAB	
CC[C@H]1CCCCN1C(=O)CS(=O)(=O)c1nncn1C	47623027	FQGWPQVXNLFIRL-JTQLQIEISA-N	300.384	0.380	0	40	DCAB	
CN(CCNC(=O)N1CC[C@@H](C(N)=O)C1)Cc1ccccc1	54764668	WGACSYRDUPHMQC-CQSZACIVSA-N	304.394	0.635	0	40	DCAB	
CCc1ccc(N2C[C@@H](C(=O)NC(C)(C)C(N)=O)CC2=O)cc1	57050261	FQEUILQNYLGNAW-LBPRGKRZSA-N	317.389	0.982	0	40	DCAB	
O=C1CN(c2ccc3nnc(-c4ccccc4F)n3n2)CCN1	58315483	WZQBODYAUFNELJ-UHFFFAOYSA-N	312.308	0.867	0	40	DCAB	
Cc1cccc(OCCN(C)C(=O)CC[C@H]2NC(=O)NC2=O)c1	65550897	AYTCSETUBAWCTC-CYBMUJFWSA-N	319.361	0.820	0	40	DCAB	
COCCc1noc(CN[C@@H]2CCCN(c3cccnn3)C2)n1	69740523	JAOPJYCLBDDRGC-GFCCVEGCSA-N	318.381	0.807	0	40	DCAB	
CCn1nc2c(cc1=O)CN(Cc1nnnn1C1CC1)CC2	72302169	KQKUVDZKJPXBPM-UHFFFAOYSA-N	301.354	0.143	0	40	DCAB	
Cn1nc(C(=O)OCC(=O)N2CCc3ccccc32)ccc1=O	84303296	APMYEJCJMCDASC-UHFFFAOYSA-N	313.313	0.526	0	40	DCAB	
O=c1cc(Cn2cncn2)nc2n1CCCN(c1ncccn1)C2	96059623	KQAXOWPPPDNPNB-UHFFFAOYSA-N	324.348	0.083	0	40	DCAB	
CC(=O)N1CCN(C(=O)CCNC[C@H]2C[C@H]3C=C[C@H]2C3)CC1	101543015	VUJBOYBKAPLSBG-HRCADAONSA-N	305.422	0.869	0	40	DCAB	
COc1ccc(C(=O)NN2C(=O)[C@H]3[C@H]4C=C[C@@H](O4)[C@@H]3C2=O)cc1	104567396	NVTXREHUIIOIME-NDBYEHHHSA-N	314.297	0.278	0	40	DCAB	
COc1cc(C(=O)O)c(-n2nc(C(=O)O)cc2O)cc1OC	217710118	GHAWCJIJYYTRAD-UHFFFAOYSA-N	308.246	0.992	0	40	DCAB	
CN1CCN(c2ncnc3c2cnn3C2CCNCC2)CC1	228934399	CSTQKACMBQCIDC-UHFFFAOYSA-N	301.398	0.503	0	40	DCAB	
O=C(Nc1ncccc1O)c1cc(N2CCOCC2)ncn1	245131294	VNQRHMWRJORCSA-UHFFFAOYSA-N	301.306	0.666	0	40	DCAB	
COC[C@@H]1CCS(=O)(=O)C12CN(C(=O)c1ccc(C)nc1)C2	248126306	XAWWDXCPAPNMJU-ZDUSSCGKSA-N	324.402	0.666	0	40	DCAB	
Cn1nc(C(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)cc1C(F)(F)F	257284046	PBAYGMFRBNYJEP-GTNGPMTGSA-N	307.272	0.443	0	40	DCAB	
COc1cccc(C(=O)N2CC[C@H](O)[C@@H](NC(C)=O)CC2)c1	257311359	UJBIFEBIGWJMTJ-GJZGRUSLSA-N	306.362	0.797	0	40	DCAB	
COc1cc2nc(NN)n(C[C@H]3CCCO3)c(=O)c2cc1OC	408712644	DSMKZNACXJMDTE-SECBINFHSA-N	320.349	0.878	0	40	DCAB	
CCN(CC)C[C@@H]1OC[C@H](NC(=O)Nc2cccnc2)[C@H]1O	514289309	PSESWXOMBDQSJC-MELADBBJSA-N	308.382	0.673	0	40	DCAB	biogenic,in-vitro
Cc1nc(C)c(S(=O)(=O)Nc2cnn(C)c2C(=O)O)s1	538742580	AVJUHDTWJQPCAU-UHFFFAOYSA-N	316.364	0.992	0	40	DCAB	
Cn1nccc1C(=O)N1C[C@H](N2CCOCC2)[C@@H]2OCCC[C@@H]21	585108416	FUUSOZSOMKBWAY-AEGPPILISA-N	320.393	0.124	0	40	DCAB	
CC(C)c1ccc(C(=O)N2C[C@@H](C(N)=O)[C@H](C(N)=O)C2)cc1	585140934	NEIBBNGGXVIAFV-CHWSQXEVSA-N	303.362	0.469	0	40	DCAB	
COCCN1C[C@@]2(COCCN(Cc3cccnc3)C2)CC1=O	1565542340	QXQHQOHFXNJCFO-QGZVFWFLSA-N	319.405	0.779	0	40	DCAB	
O=C([C@@H]1[C@H]2COC[C@H]21)N1CC[C@@]2(C[C@H](n3ccnc3)CO2)C1	1565546733	JFMRKCAOURDUJB-ZHMBSYLPSA-N	303.362	0.708	0	40	DCAB	
COCCN1C(=O)CC[C@H]1c1nc(CNC2CCOCC2)no1	1775964155	USTOPULYEOEJLU-LBPRGKRZSA-N	324.381	0.648	0	40	DCAB	biogenic,in-vitro
Cc1cc(C)nc(N2CC(CN(C)S(=O)(=O)C3CC3)C2)n1	1888849811	PUPOQFPYIGYHTC-UHFFFAOYSA-N	310.423	0.954	0	40	DCAB	
Cc1cc(=NC(=O)[C@H](C)n2nc(C(F)(F)F)ccc2=O)[nH][nH]1	1888909615	OIYPRZVMUBSYLO-ZETCQYMHSA-N	315.255	0.915	0	40	DCAB	
NC(=O)[C@H]1CCN(CC(=O)N[C@H]2CCOc3ccccc32)C1	52942575	MIAJHDXMCCTJRD-AAEUAGOBSA-N	303.362	0.434	0	40	DCAB	
CCOC(=O)C1=NN[C@]2(CC(=O)N(c3ccccc3)C2=O)C1	545701	CYFIHODIFUEEKJ-HNNXBMFYSA-N	301.302	0.601	0	40	DCAB	
Nc1cc(S(=O)(=O)O)cc2ccc(S(=O)(=O)O)cc12	1669729	XGQWHHCZIMXNHG-UHFFFAOYSA-N	303.317	0.915	0	40	DCAB	in-vitro
Cc1noc(C2CCN(C(=O)CCNS(C)(=O)=O)CC2)n1	53448388	QYPYPAZHAZHVHR-UHFFFAOYSA-N	316.383	0.023	0	40	DCAB	
CCN(CC)c1nc2c(c(=O)n(C)c(=O)n2C)n1CC(C)C	12232518	NEPNCKXDCIIKKQ-UHFFFAOYSA-N	307.398	0.936	0	40	DCAB	
CCN1CCN(C(=O)[C@@H](Cc2ccccc2)n2cnnn2)CC1	54483310	KJDVEUMQGRQKHL-OAHLLOKOSA-N	314.393	0.621	0	40	DCAB	
O=C(NCCCN1CCOCC1)c1cc2c([nH]c1=O)CCC2	61717984	MRQAQFZMSICCFN-UHFFFAOYSA-N	305.378	0.316	0	40	DCAB	
CNc1ccccc1C(=O)OCc1nc(N)nc(N(C)C)n1	24957494	RYYRTLFTCMJWBP-UHFFFAOYSA-N	302.338	0.919	0	40	DCAB	
Cc1cc(NC(=O)NC2CCN(S(C)(=O)=O)CC2)n(C)n1	43433085	QDYQHMMSBSKCMD-UHFFFAOYSA-N	315.399	0.274	0	40	DCAB	
CS(=O)(=O)Cc1ccc(CNC(=O)c2cnccn2)cc1	55822246	OWSHNPNUOLTCFG-UHFFFAOYSA-N	305.359	0.951	0	40	DCAB	
CN(C)C(=O)COc1ccc(NC(=O)C2=COCCO2)cc1	25656388	RKXRGOQOLRLNKA-UHFFFAOYSA-N	306.318	0.980	0	40	DCAB	
O=C(NCc1cccnc1N1CCOCC1)N1CCOCC1	27343653	BPIZWIVCIBUJRS-UHFFFAOYSA-N	306.366	0.460	0	40	DCAB	
CCCS(=O)(=O)NCCNC(=O)Cc1ccc(F)cc1	58282044	XKAVSLMSSNTXNI-UHFFFAOYSA-N	302.371	0.814	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1	59880560	ISOVPQYRNREXEX-UHFFFAOYSA-N	312.347	0.102	0	40	DCAB	
CN(C)C(=O)CNC(=O)Nc1cccc(CN2CCOC2=O)c1	48355578	HEIAPWHVPVDPFR-UHFFFAOYSA-N	320.349	0.849	0	40	DCAB	
Cc1ccc(O[C@H](C)C(=O)NCCNS(C)(=O)=O)cc1	12913015	CCCRWKFUJSPKIP-LLVKDONJSA-N	300.380	0.428	0	40	DCAB	
Cc1ccc2oc(=O)n(CN(C)CC(=O)N3CCOCC3)c2c1	71896876	RKZLSRZDGYFSQN-UHFFFAOYSA-N	319.361	0.651	0	40	DCAB	
NC(=O)C1CCN(CCCNC(=O)c2ccc(O)nc2)CC1	65611010	UYIQOQWKPCMMOC-UHFFFAOYSA-N	306.366	0.104	0	40	DCAB	
CCN(CC)S(=O)(=O)CCNC(=O)c1ccc2[nH]cnc2c1	70005632	CSGPFFDFSRKYNV-UHFFFAOYSA-N	324.406	0.964	0	40	DCAB	
CCOC(=O)[C@H](Cc1ccccc1)N(C)S(=O)(=O)N(C)C	69976964	RDMFBGTXUCQQJV-ZDUSSCGKSA-N	314.407	0.899	0	40	DCAB	
CCN(Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2C)c1ccccc1	72314403	SODZGSVHXLCZQD-UHFFFAOYSA-N	313.361	0.987	0	40	DCAB	
COc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(C)C=C[C@@]2(CO)O1	408733369	HNPPAPOMVJEDFE-IXKJSCDLSA-N	315.325	0.891	0	40	DCAB	
COC[C@@H](C)NC(=O)CN(c1cccc(C)c1)S(C)(=O)=O	408630441	UQYXOBRLWJDSGE-GFCCVEGCSA-N	314.407	0.912	0	40	DCAB	
O=C([C@H](O)c1cccnc1)N1CCC[C@@H]1c1ccc(O)nn1	530081518	YOFIZULUWHQIFK-TZMCWYRMSA-N	300.318	0.974	0	40	DCAB	
Cc1snnc1C(=O)NCCCNC(=O)c1cc(C)n(C)n1	72239913	WWANKXBVXMTBDX-UHFFFAOYSA-N	322.394	0.438	0	40	DCAB	
CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@@H](C)N)C(C)C)C(=O)O	30836174	RFJNDTQGEJRBHO-OUAUKWLOSA-N	301.387	0.090	0	40	DCAB	
CC(C)NS(=O)(=O)c1cc(C(=O)O)ccc1NCCCO	217416673	RLUJHCMHTAIIHO-UHFFFAOYSA-N	316.379	0.866	0	40	DCAB	
C[C@H](O)CN1CC2=C(C1=O)[C@H](c1ccc(O)cc1)NC(=O)N2C	36678966	YFSXWBCDCBYPRM-XPTSAGLGSA-N	317.345	0.565	0	40	DCAB	
CCN1CCC[C@@H]1CNC(=O)C(=O)Nc1c(C)nn(C)c1C	40288273	PDSOVUDCPFIMBJ-GFCCVEGCSA-N	307.398	0.576	0	40	DCAB	
Cn1cncc1C(=O)N1C[C@@H]2OCCN(C[C@H]3CCCO3)[C@@H]2C1	96081722	BLGGKGCASKYRCR-YUELXQCFSA-N	320.393	0.124	0	40	DCAB	
c1cnc(N2CCOC3(CCN([C@@H]4CCOC4)CC3)C2)nc1	96159050	VVAWVFMZSWJLHN-CQSZACIVSA-N	304.394	0.937	0	40	DCAB	
COCCNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccccn2)O1	96057338	CKNDGPVRQSTLOU-OAGGEKHMSA-N	319.405	0.966	0	40	DCAB	
CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3cncc(C)c3)C[C@@H]2N1C	96182527	QRAPSDUWZGPGII-MCIONIFRSA-N	302.378	0.281	0	40	DCAB	
CNC(=O)C1(N2CCC[C@H]2C(=O)N2CCCC2)CCOCC1	96113124	IMVXLOPYVKUAPS-ZDUSSCGKSA-N	309.410	0.368	0	40	DCAB	biogenic,in-vitro
COc1cc(N2CC3(CCN(CC(=O)N(C)C)C3)C2)ncn1	96202650	FHMQNLFOPLQHFO-UHFFFAOYSA-N	305.382	0.086	0	40	DCAB	
CC(C)NC(=O)c1ccc2nnc([C@@H]3CN(C)CCN3C)n2c1	96156587	HNJDWFBKLGMNCM-ZDUSSCGKSA-N	316.409	0.786	0	40	DCAB	
COC(=O)[C@]1(C)N[C@H](c2cccc(F)c2)[C@H]2C(=O)N(C)C(=O)[C@H]21	245230205	NIWNVXFRJIUCRS-PVTKRXDGSA-N	320.320	0.633	0	40	DCAB	
CC[C@H](NC(=O)N1CC[C@H](S(C)(=O)=O)C1)[C@H]1CCCO1	252484491	FXPRTJCARURRPN-SDDRHHMPSA-N	304.412	0.773	0	40	DCAB	
COc1ccccc1[C@H]1CN(C(=O)CNC(C)=O)CCN1C	257295641	QZGQRQDUOLOQQW-CQSZACIVSA-N	305.378	0.646	0	40	DCAB	
CN(C)c1ccc([C@@H](O)CNC(=O)C(=O)Nc2ccon2)cc1	90611894	YXOQYLAWPCFMKD-LBPRGKRZSA-N	318.333	0.529	0	40	DCAB	
CO[C@H]1[C@H](C(=O)N(C)C)CC[C@H]1N(C)C(=O)/C=C/c1cnc[nH]1	585288628	FYLSJHCZCJFKPC-NUKRARLBSA-N	320.393	0.763	0	40	DCAB	
CCN1CCO[C@H](CNCc2cnc(N3CCCC3)nc2)C1	75133684	JSMCZLQWOAJVGI-OAHLLOKOSA-N	305.426	0.887	0	40	DCAB	
COCc1nc2n(n1)CCC[C@@H]2NS(=O)(=O)CCC1CC1	92316092	XJQDQJOOBRVJAN-NSHDSACASA-N	314.411	0.979	0	40	DCAB	
Cn1cnnc1S(=O)(=O)C1CCN(C(=O)c2ccco2)CC1	96104176	XRFGDKXGFFGIPT-UHFFFAOYSA-N	324.362	0.487	0	40	DCAB	
C[C@H](NC(=O)CCOc1ccccc1)C(=O)N1CCOCC1	41248165	ZWJHRBFDJXYMJC-ZDUSSCGKSA-N	306.362	0.819	0	40	DCAB	
CCOC(=O)[C@@H](C)CNC(=O)CNC(=O)c1ccc(O)cc1	571385676	PZORFAFLONQZEP-JTQLQIEISA-N	308.334	0.437	0	40	DCAB	
COC(=O)CN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)NC1=S	8092017	IGUUSALUDJSJPV-POHAHGRESA-N	321.314	0.825	0	40	DCAB	
CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1cccnc1OCC	3521062	JUKAGGZHUVCHPI-SECBINFHSA-N	309.322	0.871	0	40	DCAB	
O=C1[C@@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@@H]2CCN1CC1CC1	1565547157	LKQKAPYVWUZIKI-XPABHHOTSA-N	304.390	0.596	0	40	DCAB	
CN(C)Cc1noc2c1C[C@@H](NC(=O)c1ccnn1C)CC2	2055730332	XFVBXTPQBCZGFX-JTQLQIEISA-N	303.366	0.757	0	40	DCAB	
COCCn1ncc2c1COC[C@H]2CNC(=O)[C@@H]1CCOC1	2055759433	YTVCZPODVPBIQX-VXGBXAGGSA-N	309.366	0.296	0	40	DCAB	
Cc1cc(C)n2ncc(-c3noc(C(=O)NC[C@@H](C)O)n3)c2n1	32070114	FLRLMYDAGMBKIB-SECBINFHSA-N	316.321	0.507	0	40	DCAB	
Cc1nc(CNC(=O)[C@H](C)n2nnc(-c3ccccc3)n2)n[nH]1	76065967	ALTDVGFDBKKWDV-VIFPVBQESA-N	312.337	0.644	0	40	DCAB	
CCCN1CCC[C@@H]1C(=O)N1CCN([C@@H]2CCC[C@@H]2O)CC1	78788620	NDZKSJQLUUURKT-OAGGEKHMSA-N	309.454	0.918	0	40	DCAB	
COCCCNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(F)cc1	9973968	CNQUDRLPOCPKRT-SNVBAGLBSA-N	318.370	0.645	0	40	DCAB	
Cc1ccc(C(=O)NCc2cccc(S(N)(=O)=O)c2)n1C	25270974	UNNWWDIFFQWCDP-UHFFFAOYSA-N	307.375	0.911	0	40	DCAB	
O=C(CN1CCN(C[C@H](O)c2ccc(F)cc2)CC1)NC1CC1	25300966	HJKNGAWOGKZWLS-INIZCTEOSA-N	321.396	0.755	0	40	DCAB	
COC[C@H](O)CN1CC[C@H](N(C)Cc2nnc(C3CC3)n2C)C1	107355060	QGQQKOJFKBLVRD-UONOGXRCSA-N	323.441	0.206	0	40	DCAB	
O=C(O)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C[C@@]23C=C[C@H]1O3	101384017	SLPZEBLBIJOIBQ-HBCZOZSTSA-N	315.281	0.786	0	40	DCAB	
COCCn1nc(C(=O)N[C@H](C)Cc2ccco2)ccc1=O	44913609	ZSDZVZDZEGLVGQ-LLVKDONJSA-N	305.334	0.844	0	40	DCAB	
Cn1nnnc1-c1cccc(NCC(=O)NCC(F)(F)F)c1	44914029	CBUXMGBIUPWWOA-UHFFFAOYSA-N	314.271	0.968	0	40	DCAB	
NC(=O)c1ccccc1NCC(=O)NC(=O)NC1CCCC1	10843538	RAUTUDKLQAMZSV-UHFFFAOYSA-N	304.350	0.966	0	40	DCAB	
COCc1nnc(NC(=O)C[C@H]2CCS(=O)(=O)C2)s1	4749920	HSBNLSVJHCUXEM-SSDOTTSWSA-N	305.381	0.448	0	40	DCAB	
CNC(=O)COC(=O)[C@H]1CCCN(C(=O)OC(C)(C)C)C1	16329613	KOBDZJNHNZWJEN-JTQLQIEISA-N	300.355	0.923	0	40	DCAB	
Cn1cnc(CNC(=O)NCc2cccc3c2OCCCO3)n1	91707070	ZKIIUBVEQLUQPJ-UHFFFAOYSA-N	317.349	0.976	0	40	DCAB	
CCc1nc2n(n1)C[C@H](NCC(=O)Nc1cccnc1)CC2	69652272	FAUDEPBMNLTOBN-GFCCVEGCSA-N	300.366	0.779	0	40	DCAB	
Cc1cc(C(=O)N2CCC[C@H](NC(=O)[C@H]3CCCNC3)C2)on1	96482507	COEDLTOUKDDPNF-STQMWFEESA-N	320.393	0.703	0	40	DCAB	
C[C@H](Sc1ccccn1)C(=O)NC[C@@H]1CN2CCN1CC2	89478597	MMKXNMGCGGRGMO-QWHCGFSZSA-N	306.435	0.678	0	40	DCAB	
CN(C[C@H]1COc2ccccc2O1)c1ccc(C(N)=O)nn1	75040951	WXXPDTQYJRKWNX-JTQLQIEISA-N	300.318	0.852	0	40	DCAB	
CC(C)(C)OC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCOCC1	89662486	XUAROYMBWWDSCZ-GHMZBOCLSA-N	320.411	0.009	0	40	DCAB	
C[C@H]1CN(CNC(=O)NCN2C[C@H](C)O[C@H](C)C2)C[C@H](C)O1	31778141	JFODNBILTPTFKB-XDQVBPFNSA-N	314.430	0.419	0	40	DCAB	
CCOc1ccc(S(=O)(=O)NC[C@](C)(O)COC)cc1F	70655707	GXGWYGKAINRQNZ-ZDUSSCGKSA-N	321.370	0.900	0	40	DCAB	
CCS(=O)(=O)[C@H]1[C@H](c2ccc(OC)cc2)[C@@]1(CO)C(=O)O	218086479	PJBYOWFSPXVVHU-SGMGOOAPSA-N	314.359	0.659	0	40	DCAB	
CNc1nc([C@H]2CCN(C(C)=O)C2)nc2c1CN(C(C)=O)CC2	72376485	WOHFMWSVBSJGSD-LBPRGKRZSA-N	317.393	0.759	0	40	DCAB	
CNc1cc([C@H]2CN(C(=O)c3nccn3C)CCO2)nc(C)n1	72387822	KYRSDUSULFHIPU-GFCCVEGCSA-N	316.365	0.774	0	40	DCAB	
CNC(=O)COc1ccc(S(=O)(=O)NCCCOC)cc1	226687275	VOTYAKWCGWHANF-UHFFFAOYSA-N	316.379	0.126	0	40	DCAB	
Cc1conc1NC(=O)[C@H]1OCC(=O)N(C)[C@H]1c1ccccc1	571691845	PTBZMMYOSNABRV-KBPBESRZSA-N	315.329	1.520	0	40	DCAB	
CSCC[C@H](Nc1nnc(C(C)(C)C)c(=O)n1N)C(=O)O	226822920	IYQPCNAPVOTCJL-ZETCQYMHSA-N	315.399	0.268	0	40	DCAB	
C[C@@H](CCc1cccn1C)NC(=O)NC[C@H]1CN(C)CCN1C	96440121	WYNPVGHFEOUGQP-HOCLYGCPSA-N	321.469	0.891	0	40	DCAB	
COCCN1C(=O)CC[C@@H]2[C@@H]1CCN2C(=O)c1ccnnc1	96056501	SVXLKIOKRCXYHI-OLZOCXBDSA-N	304.350	0.329	0	40	DCAB	
CS(=O)(=O)NCc1cnc2n1CCN(Cc1ccco1)CC2	96197014	ZYMJTJSQACEOJO-UHFFFAOYSA-N	324.406	0.584	0	40	DCAB	
COCCN1C[C@@H](C)[C@@]2(COCCN(C(=O)c3ccno3)C2)C1	96202381	ZZTASNGFJOTCHZ-CJNGLKHVSA-N	323.393	0.732	0	40	DCAB	
Cn1c(C(=O)N2CCCC2)nc2c1CCN(C(=O)C1CC1)C2	96147102	KSQDOZOEHQNMHA-UHFFFAOYSA-N	302.378	0.951	0	40	DCAB	
COCC(=O)NCC[C@H]1CN(c2ncccn2)Cc2ccnn21	247848732	QFRWIUSJLKWLKD-LBPRGKRZSA-N	316.365	0.387	0	40	DCAB	
Cc1cc(N)cc([C@@H]2CN(C(=O)c3nccn3C)CCO2)n1	257224308	FBFWSLLEITULJW-ZDUSSCGKSA-N	301.350	0.919	0	40	DCAB	
Cc1cccc(C(=O)N2CC[C@@](O)(CN3CCOCC3)C2)c1	257207661	BIQVDJJCGQCPGR-QGZVFWFLSA-N	304.390	0.904	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCC[C@H](Cc3ccn[nH]3)C2)c1	257303144	SFZMKJHBXLZHIZ-LLVKDONJSA-N	309.395	0.787	0	40	DCAB	
CCS(=O)(=O)N1CC2(C1)OCC[C@@H]2CCN1CCCC1=O	253493221	SOLYAGCNOXLFAS-LBPRGKRZSA-N	316.423	0.440	0	40	DCAB	
CNc1nccnc1[C@@H]1CN(C(=O)c2cnn(C)c2)CCO1	257249971	JKLNGEDIIHZOLO-NSHDSACASA-N	302.338	0.466	0	40	DCAB	
Cn1cc(C(=O)N2CCC(COc3ncccn3)CC2)nn1	1775995651	CVPLWENNFABYOJ-UHFFFAOYSA-N	302.338	0.536	0	40	DCAB	
Cn1cnc(N2CCC[C@H](COc3ncccn3)C2)cc1=O	1776000563	VHBNCGRYKJHSDQ-LBPRGKRZSA-N	301.350	0.866	0	40	DCAB	
Cc1ccc(S(=O)(=O)NC(=O)NCCC[S@](C)=O)cc1	5053149	PBSOWGUFLXQDMX-LJQANCHMSA-N	318.420	0.752	0	40	DCAB	
CC(C)(C)NC(=O)[C@@H]1CNC[C@]12Cc1ccccc1C(=O)N2	12219855	AMTQGPWQSPWFLN-SUMWQHHRSA-N	301.390	0.845	0	40	DCAB	
CCN(CC)CCCOC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O	1731324	PKAHNGYBKCLKLY-BQYQJAHWSA-N	309.366	0.660	0	40	DCAB	
CS(=O)(=O)NCCCNC(=O)c1cc(-c2ccccc2)[nH]n1	31218594	FRAWUIYNKHBEKQ-UHFFFAOYSA-N	322.390	0.746	0	40	DCAB	
Cc1sc2ncn(CC(=O)N3CCNCC3)c(=O)c2c1C	31946092	NRRPFCNRRFOYKK-UHFFFAOYSA-N	306.391	0.507	0	40	DCAB	
O=C(O)/C=C/C(=O)Nc1ccc(NC(=O)/C=C/C(=O)O)cc1	141873	OUMVYHHZWFPSFH-KQQUZDAGSA-N	304.258	0.845	0	40	DCAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCNC(=O)CC2)cc1	1463595	OTUXMLRFMKHMHS-UHFFFAOYSA-N	311.363	0.156	0	40	DCAB	
Cc1ccc(-n2ncc3c(N(CCO)CCO)ncnc32)cc1	4355021	XJEKKNAYXLAYHG-UHFFFAOYSA-N	313.361	0.915	0	40	DCAB	
O=S1(=O)C[C@@H]2NC(=S)N(c3ccc4c(c3)OCO4)[C@H]2C1	6670333	QSAICIIZNHTYKH-IUCAKERBSA-N	312.372	0.275	0	40	DCAB	
COc1cccc(C(=O)OCc2nc(N)nc(N)n2)c1OC	6987255	LTYXXEUQLADVON-UHFFFAOYSA-N	305.294	0.410	0	40	DCAB	
COc1ccc(S(N)(=O)=O)cc1C(=O)NCC(F)(F)F	8344999	RFHNXENSFJBSDU-UHFFFAOYSA-N	312.269	0.635	0	40	DCAB	
O=C(CNC(=O)c1ccc2c(c1)OCO2)OCc1ccno1	10213185	MPTZCMSWLVZZSK-UHFFFAOYSA-N	304.258	0.877	0	40	DCAB	
OC[C@H]1O[C@H](Oc2cccc3ccccc23)[C@H](O)[C@@H](O)[C@H]1O	13544154	CVAOQMBKGUKOIZ-CWVYHPPDSA-N	306.314	0.019	0	40	DCAB	biogenic,in-vitro
Nc1nccnc1C(=O)NCC(=O)Nc1ccc(F)c(F)c1	14053613	AESJNYRDMYSYSS-UHFFFAOYSA-N	307.260	0.706	0	40	DCAB	
CC(C)Cn1c(N)c(C(=O)CN2CCCCC2)c(=O)n(C)c1=O	16442075	VTSXTDHTUGNVIF-UHFFFAOYSA-N	322.409	0.454	0	40	DCAB	
CCNC(=O)[C@@H](C)NC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O	18704092	QOMRDOZGBRMDLO-UTUOFQBUSA-N	323.393	0.193	0	40	DCAB	
Cc1[nH]c(C(=O)N2CCNC(=O)C2)c(C)c1C(=O)OC(C)C	23419973	YRSPZQVABRYVRU-UHFFFAOYSA-N	307.350	0.769	0	40	DCAB	
CN1C(=O)C[C@H](N(C)CC(=O)Nc2ccccc2Cl)C1=O	24756281	JBJNCQCIRVIUGT-NSHDSACASA-N	309.753	0.968	0	40	DCAB	
O=C(CNC1=NS(=O)(=O)c2ccccc21)Nc1ccccn1	27652637	YQXPQWMEUWJXCW-UHFFFAOYSA-N	316.342	0.759	0	40	DCAB	
Cc1nn(CC(=O)NCCN2CCOCC2)c(C)c1Cl	27981957	NQAFVGFJODZJHU-UHFFFAOYSA-N	300.790	0.602	0	40	DCAB	
Cc1ccc(-n2nnnc2SCC(=O)NCCO)c(C)c1	28166654	ADASKQDPBBPHJF-UHFFFAOYSA-N	307.379	0.480	0	40	DCAB	
COc1ccc(S(=O)(=O)NCCNC(C)=O)cc1Cl	30320616	OBSWDCVVPMNOBO-UHFFFAOYSA-N	306.771	0.763	0	40	DCAB	
CCn1cc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c(C(N)=O)n1	36610997	OVCJFJRQNKVWEB-DTWKUNHWSA-N	306.322	0.607	0	40	DCAB	
CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1S(C)(=O)=O)C(=O)O	37430992	HDXIRAORZQGOHF-ZJUUUORDSA-N	306.384	0.026	0	40	DCAB	
CC[C@@H]1CN(C(=O)[C@@H](CC(C)C)NS(C)(=O)=O)CCO1	40512931	XBVZUGOCFSLXMD-VXGBXAGGSA-N	306.428	0.588	0	40	DCAB	
O=C1O[C@@H](C(=O)N[C@@H]2CCCCNC2=O)Cc2ccccc21	40521496	QAHOUWSBMDCECS-CHWSQXEVSA-N	302.330	0.553	0	40	DCAB	
C[C@@H]1CCCN(C(=O)COc2ccc(S(N)(=O)=O)cc2)C1	40543312	QPEDQTHQRVSDCQ-LLVKDONJSA-N	312.391	0.971	0	40	DCAB	
Cc1ccc(=O)n(CC(=O)NCCOc2ccc(F)cc2)n1	44394558	NYBRMKVDRVWGMZ-UHFFFAOYSA-N	305.309	0.886	0	40	DCAB	
C[C@H]1CC(=O)c2cc(C(=O)N3CCN(C)CC3)c(=O)[nH]c2C1	61720706	BPLQIRDAMFSVMX-SNVBAGLBSA-N	303.362	0.528	0	40	DCAB	
CC(=O)N1C[C@H]2CN(S(=O)(=O)c3cccs3)C[C@@H]2C1	63527636	BTLCQSRUXZRPKR-QWRGUYRKSA-N	300.405	0.847	0	40	DCAB	
O=C1CCC(C(=O)NCc2ccc(N3CCCC3)nc2)=NN1	65444234	MXKVMTZMLDJXBU-UHFFFAOYSA-N	301.350	0.564	0	40	DCAB	
CN(Cc1ccccc1)C(=O)CCNC(=O)[C@@H]1CC(=O)N(C)C1	69490505	GNLJBSSTKWAVER-CQSZACIVSA-N	317.389	0.630	0	40	DCAB	
CCOCCC(=O)N1CCN(c2nccc(OCC)n2)CC1	69514125	QYNWYBROPPRLTE-UHFFFAOYSA-N	308.382	0.951	0	40	DCAB	
C[C@]12CCC(=O)N1[C@@H](C(=O)OCCNc1ncccn1)CS2	69590852	YOJJOUMKRQSUOK-YGRLFVJLSA-N	322.390	0.886	0	40	DCAB	
Cc1ccc([C@H](CNC(=O)CCNC(N)=O)N2CCOCC2)o1	69816918	KSUWAKXDGKWMPQ-LBPRGKRZSA-N	324.381	0.136	0	40	DCAB	
Cc1nc2n(n1)C[C@@H](NC[C@@H](O)CN1CCC(C)CC1)CC2	69893005	FWUIGUWZQOSWNL-LSDHHAIUSA-N	307.442	0.584	0	40	DCAB	
Clc1snnc1CN1CCO[C@@H](Cn2cncn2)C1	72253368	LMJFWTIXSANOGW-MRVPVSSYSA-N	300.775	0.684	0	40	DCAB	
O=C(CNCCn1cccn1)NC[C@H]1COc2ccccc2O1	75133265	PAXGSVXTYUUCNC-ZDUSSCGKSA-N	316.361	0.429	0	40	DCAB	
CCOC(=O)[C@H]1CSCCN1CC(=O)NC(=O)NC(C)C	95948772	ASGRJTGNHYBSJV-SNVBAGLBSA-N	317.411	0.201	0	40	DCAB	
CCOC(=O)[C@H](CNC(=O)C(C)(CO)CO)Cc1ccccc1	95976467	LFCWGFQVQHJLGC-AWEZNQCLSA-N	323.389	0.516	0	40	DCAB	
CN1CCO[C@@H](C(=O)Nc2ccc([S@](C)=O)c(F)c2)C1	95979417	ATHNXGZAMGIPRW-BIBXISHDSA-N	300.355	0.832	0	40	DCAB	
OCCn1ncc2c(NC3CCN(C4CC4)CC3)ncnc21	97200125	BOLDMPNEKPEWBC-UHFFFAOYSA-N	302.382	0.857	0	40	DCAB	
CS(=O)(=O)N1Cc2ccnn2[C@H](CC(=O)NC2CCC2)C1	247554710	XAXGEPKCMURIII-GFCCVEGCSA-N	312.395	0.258	0	40	DCAB	
COCC(=O)N1CCC[C@H](Cc2cc(C(N)=O)ncn2)CC1	257240330	HTAIKUVDXLQJFV-NSHDSACASA-N	306.366	0.393	0	40	DCAB	
Cc1ocnc1C(=O)N[C@@H]1CCCC[C@@H](N2CCOCC2)[C@@H]1O	257318449	VNYIUVNCJCZWTM-UMVBOHGHSA-N	323.393	0.717	0	40	DCAB	
COC[C@@]1(CC(=O)N(C)C)CN(Cc2[nH]cnc2C)CCO1	585276880	SKBQELPYQUHNHF-OAHLLOKOSA-N	310.398	0.414	0	40	DCAB	
CNC(=O)C[C@H]1CN(C(=O)c2cccc3cccnc23)C[C@@H]1O	585278701	QXECPBGWIQJZSW-JSGCOSHPSA-N	313.357	0.804	0	40	DCAB	
CNC(=O)CC[C@@]1(O)CCCN(C(=O)CCCn2cccn2)C1	585279342	YEJMYHTYOHDCRU-INIZCTEOSA-N	322.409	0.543	0	40	DCAB	
CCOC[C@@H]1CN(C(=O)c2ncn(C)n2)Cc2cn(C)nc21	1614930585	KMOQQBJWEWMIRN-NSHDSACASA-N	304.354	0.325	0	40	DCAB	
Cn1cc([C@@H]2CCCN(C(=O)c3ccc(=O)n(C)n3)C2)cn1	1775965482	YGENCKWXRJXVIW-LLVKDONJSA-N	301.350	0.534	0	40	DCAB	
Cc1cc(N2CCO[C@@H](C(=O)N3CCCC3)C2)n2ncnc2n1	1889119465	QAKLYCRTSAUMJL-GFCCVEGCSA-N	316.365	0.260	0	40	DCAB	
O=C(c1cccnc1-n1cncn1)N1CCN2CCCC[C@H]2C1	71839837	OACCJNZAIASKAP-ZDUSSCGKSA-N	312.377	0.973	0	40	DCAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccn(C)n2)cc1	18948831	GTTIRYCXIRQCRB-UHFFFAOYSA-N	322.390	0.988	0	40	DCAB	
CN1C[C@H](Nc2cnn(C)c(=O)c2Br)CCC1=O	77992451	JHYHRRKCSPSHPU-SSDOTTSWSA-N	315.171	0.576	0	40	DCAB	
CC[C@H]1CN(CCCS(=O)(=O)N(C)C)CCN1C[C@H](C)O	106906951	LBKJNKXHPIISDR-KBPBESRZSA-N	321.487	0.045	0	40	DCAB	
CC(=O)N1CCCN(Cc2nnnn2-c2ccccc2)CC1	27565191	PMPGNJQLLCPRAD-UHFFFAOYSA-N	300.366	0.717	0	40	DCAB	
NC(=O)N1CCC[C@@H](C(=O)NCc2ccc3c(c2)OCCO3)C1	44872381	CBCVMTLBUCDQFY-GFCCVEGCSA-N	319.361	0.865	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N[C@@H](C)Cc1ccco1	44913010	CMXMLPSAUHICLC-VIFPVBQESA-N	305.334	0.645	0	40	DCAB	
CC[C@@H](C)NC(=O)c1cc(OCC(=O)N2CCCC2)n(C)n1	57355335	WPJYGLFTUZCFMV-LLVKDONJSA-N	308.382	0.950	0	40	DCAB	
CC(=O)c1ccccc1NC(=O)CN1CCN(C(C)=O)CC1	36389707	MSSMMKVXXCAUQV-UHFFFAOYSA-N	303.362	0.992	0	40	DCAB	
C[C@@H](c1ccccc1)N(C)CC(=O)N[C@H]1CCS(=O)(=O)C1	36447639	QJXCRKWVKDHAMG-JSGCOSHPSA-N	310.419	0.983	0	40	DCAB	
Cc1noc(C)c1CN(C)C(=O)NC[C@H]1CCS(=O)(=O)C1	45674537	HDCHNGQIKVWAEA-LLVKDONJSA-N	315.395	0.868	0	40	DCAB	
COc1ccc(CC(=O)NCCCN2CCN(C)CC2)cc1	61524158	SFYUHDLOSDMOCV-UHFFFAOYSA-N	305.422	0.991	0	40	DCAB	
CN1C[C@H](C(=O)NCc2ccnc(N3CCOCC3)c2)CC1=O	29665631	FGPHQDSGHNUGCB-CYBMUJFWSA-N	318.377	0.013	0	40	DCAB	
COCCN1C[C@@H](C(=O)NC[C@H]2Cc3ccccc3O2)CC1=O	46277574	DBJZYGUZOKSUPI-UONOGXRCSA-N	318.373	0.601	0	40	DCAB	
CN1C(=O)NC(=O)[C@]2(Cc3ccccc3N3CCOC[C@@H]32)C1=O	9090004	TZVQGAFUWZDPPL-MLGOLLRUSA-N	315.329	0.143	0	40	DCAB	
CC(C)(C)NC(=O)NC(=O)CN1C(=O)NC2(CCCC2)C1=O	6022825	YVGKVYQFUZOUKR-UHFFFAOYSA-N	310.354	0.475	0	40	DCAB	
Cn1ncc2c(=O)n(CC(=O)Nc3nc4ccccc4[nH]3)cnc21	14048472	JTIVRDMBGVVUOU-UHFFFAOYSA-N	323.316	0.645	0	40	DCAB	
O=C1CNC(=O)N1CCCN1CCO[C@@H](c2nccs2)C1	65594025	YIMMARWULLWEIB-SNVBAGLBSA-N	310.379	0.458	0	40	DCAB	
CC(C)NC(=O)CNC(=O)N[C@@]1(C(=O)O)CCc2ccccc21	65554174	FQZIPSNDTAGFEN-INIZCTEOSA-N	319.361	0.737	0	40	DCAB	
CCN(CC)S(=O)(=O)CCNS(=O)(=O)c1ccccc1	65626661	ATHAAFXACLZJJC-UHFFFAOYSA-N	320.436	0.637	0	40	DCAB	
CCc1noc(CN2CCN(CC(=O)N[C@@H](C)CC)CC2)n1	65605103	FFRGDKVYFJUEFW-LBPRGKRZSA-N	309.414	0.664	0	40	DCAB	
COc1cccc(C(=O)NC(=S)Nn2cnnc2)c1OC	5783373	OHUDAHFXGSOARR-UHFFFAOYSA-N	307.335	0.554	0	40	DCAB	
CN(C)C(=O)CNc1cccc(C(=O)N2CCC[C@H](O)C2)c1	66825305	ZDJMUNIVFOHBLT-AWEZNQCLSA-N	305.378	0.784	0	40	DCAB	
CNS(=O)(=O)c1cccc([C@@H](C)NC(=O)NCCOC)c1	67358728	VQBGRWOVQJLPQU-SNVBAGLBSA-N	315.395	0.601	0	40	DCAB	
COc1ccc(C(=O)NC[C@@](C)(O)CN2CCOCC2)c(O)c1	72311731	NRYADVQNWMLLOH-MRXNPFEDSA-N	324.377	0.214	0	40	DCAB	
Cc1cc(NC(=O)[C@H](C)N2CCO[C@H](Cn3cccn3)C2)no1	69454097	ZNYKQTUSAOQICM-STQMWFEESA-N	319.365	0.908	0	40	DCAB	
CCOCC(=O)N1CC2(C1)[C@@H](COCC)CCS2(=O)=O	306127671	GENPLXXOKMISOZ-LLVKDONJSA-N	305.396	0.075	0	40	DCAB	
CN(CC(=O)N1CCC[C@@H](n2ccnc2)C1)c1cnccn1	69738364	GZIVYWNDWGPNGR-CYBMUJFWSA-N	300.366	0.973	0	40	DCAB	
Cc1nc(C)n(C[C@@H]2CCCCN2c2ccc3nnnn3n2)n1	69897204	BISNYMYRMIWYIH-LBPRGKRZSA-N	313.369	0.787	0	40	DCAB	
C[C@@H](O)CN1CCN(C(=O)Cc2ccc3c(c2)CCO3)CC1	71871129	BDNCYNHHXXNMBL-CYBMUJFWSA-N	304.390	0.689	0	40	DCAB	
C[C@H](NCc1nnc2n1CCCC2)C(=O)NC(=O)NC(C)(C)C	89448404	DNYIVBQHQCQFPS-JTQLQIEISA-N	322.413	0.717	0	40	DCAB	
COCc1cc(N2CCNC(=O)[C@@H]2C(C)C)n2ncnc2n1	89801962	UBOKEOGQDICYAH-LBPRGKRZSA-N	304.354	0.232	0	40	DCAB	
CCN(CC)C[C@@H]1CO[C@@H]2CN(c3ccc4nncn4n3)C[C@@H]21	306125806	DCVSLPRQJLHQAX-MGPQQGTHSA-N	316.409	0.917	0	40	DCAB	
COCCCNC(=O)C(=O)Nc1ccccc1C(=O)NC1CC1	408708894	MWMALGLMUYLPLT-UHFFFAOYSA-N	319.361	0.670	0	40	DCAB	
Cn1c(=O)c2c(nc(N)n2C/C=C/c2ccccc2)n(C)c1=O	72226892	STYPXJVOJZHYFG-RMKNXTFCSA-N	311.345	0.729	0	40	DCAB	
COC(=O)[C@H]1CN(C(=O)C2=NNC(=O)CC2)c2ccccc2O1	35683434	LEUGJHABEDPVJP-GFCCVEGCSA-N	317.301	0.220	0	40	DCAB	
CCCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(CC(C)C)C2)C1=O	225384725	MOSWQGJNEBOYTD-KGLIPLIRSA-N	323.437	0.301	0	40	DCAB	biogenic,in-vitro
CCc1ncc(C2=NO[C@](C)(C(=O)N3CCOCC3)C2)cn1	226082120	GMLWNVFFHKZTNU-HNNXBMFYSA-N	304.350	0.781	0	40	DCAB	
CNC(=O)[C@H]1C[C@@H]2CN(Cc3cccnc3OC)C[C@@H]2N1C	96182496	MWEQGVJGLZTBJI-MCIONIFRSA-N	304.394	0.341	0	40	DCAB	
Cn1cc(C(=O)N2CC[C@@H]3[C@@H]2CCN3C2CCOCC2)cn1	96184562	GCDOTHKISKEGRC-CABCVRRESA-N	304.394	0.888	0	40	DCAB	
O=C([C@H]1CC(=O)N(c2n[nH]c3ccccc23)C1)N1CCOCC1	95479299	AWTJNORYPQDEBB-NSHDSACASA-N	314.345	0.775	0	40	DCAB	
O=C1CO[C@@]2(COCCN(CCO)C2)CN1c1ccsc1	96240253	WVSAMIMMUKNULI-CQSZACIVSA-N	312.391	0.175	0	40	DCAB	
CCN(C)c1ncnc2c1CCN(C(=O)c1ccnnc1)CC2	96255803	KXXDPZIPOPWXIB-UHFFFAOYSA-N	312.377	0.964	0	40	DCAB	
NC(=O)N1CC[C@@H]2O[C@@H](COCC(=O)N3CCCC3)CC[C@@H]21	96186727	VKSLQAWTIHSKMF-AGIUHOORSA-N	311.382	0.326	0	40	DCAB	
COc1ccc(C2(C(=O)N3C[C@@H](O)[C@H](N(C)C)C3)CC2)cc1	257286699	PMPYKKNNPBDJOZ-HUUCEWRRSA-N	304.390	0.860	0	40	DCAB	
CN(C)C[C@@]1(O)CCN(C(=O)CCn2ncc3ccccc32)C1	257232694	GLZZJFDGLSHHTN-KRWDZBQOSA-N	316.405	0.951	0	40	DCAB	
CN(C)C(=O)CO[C@H]1CCOC2(C1)CN(C(=O)C1CCC1)C2	585093707	XIHLODNQFAPLFH-ZDUSSCGKSA-N	310.394	0.651	0	40	DCAB	
Cn1nc2c(c1CN1CCN(S(=O)(=O)C3CC3)CC1)CCC2	895565049	NUPMRXSESZWHSE-UHFFFAOYSA-N	324.450	0.519	0	40	DCAB	
O=C(NCc1ccnc(N2CCOCC2)c1)c1cccc(O)n1	548410944	RJCDUZDSMGDKEJ-UHFFFAOYSA-N	314.345	0.949	0	40	DCAB	
Cc1cc(C(=O)NCC(C)(C)N(C)C)c2c(=O)[nH]n(C)c2n1	42017608	PBQVPFLWGKNSJI-UHFFFAOYSA-N	305.382	0.640	0	40	DCAB	
NS(=O)(=O)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1	98038623	VLESZCKPKUBIDN-UHFFFAOYSA-N	317.798	0.691	0	40	DCAB	
CC1=C(C)C[C@](C)(S(=O)(=O)N2CCOCC2)[S@@](=O)C1	5757451	KUQKIWOEZOZLGP-KPZWWZAWSA-N	307.437	0.853	0	40	DCAB	
Cc1csc(N2CCN(CCCS(N)(=O)=O)C[C@H]2C)n1	106775821	KCYMWNBRNNIDGL-LLVKDONJSA-N	318.468	0.641	0	40	DCAB	
COC[C@@H]1CN(C(=O)c2cc(OC)no2)Cc2cn(C)nc21	1146935323	SESWRQNNQGRGES-JTQLQIEISA-N	306.322	0.803	0	40	DCAB	
Cc1nc2ncnn2c(N2CCC(N3CC[C@@H](O)C3)CC2)c1C	664598227	FZQFLBGCHBRGLK-CQSZACIVSA-N	316.409	0.777	0	40	DCAB	
COc1ccc(OC)c([C@@H](O)CNC(=O)c2ccc[nH]c2=O)c1	31333423	IPHJWKTUZFLENY-ZDUSSCGKSA-N	318.329	0.856	0	40	DCAB	
C[C@@H](NC(=O)Cn1ccc(=O)n(C)c1=O)c1ccccc1F	40513904	ARLBMSATUKCDLR-SNVBAGLBSA-N	305.309	0.564	0	40	DCAB	
CC(C)[C@H](NC(N)=O)C(=O)NCCc1ccc2c(c1)OCCO2	32999651	KNOOGQUYRUVLAV-AWEZNQCLSA-N	321.377	0.809	0	40	DCAB	
O=C(CN1C(=O)c2ccccc2C1=O)NC1(C(=O)O)CCCC1	1719081	JRAWMZWCDVFJTK-UHFFFAOYSA-N	316.313	0.796	0	40	DCAB	in-vitro
COCCNC(=O)c1cc2c(=O)n3ccccc3nc2n1C	2917012	DCZBOEBVPRJCBH-UHFFFAOYSA-N	300.318	0.562	0	40	DCAB	
CCOCCCn1c(C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12	4248591	SOWVPQVQTHGKJQ-UHFFFAOYSA-N	319.365	0.421	0	40	DCAB	
CC(=O)O[C@H]1[C@H]([C@@H]2COC(C)(C)O2)O[C@H]2OC(C)(C)O[C@@H]21	4529583	QZKDRLZSJSWQPS-NGDQXYMTSA-N	302.323	0.946	0	40	DCAB	
COC(=O)c1ccc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1	5018752	AVRMGRCWHPTFED-UXBLZVDNSA-N	304.258	0.451	0	40	DCAB	
Cc1ccccc1OC[C@H](O)COC(=O)CCS(=O)(=O)O	6523270	LDTBADNAVPAMMP-NSHDSACASA-N	318.347	0.556	0	40	DCAB	
Cn1c(=O)n(CCO)c(=O)c2c3c(sc21)COC(C)(C)C3	6719960	JWXIBBRHLWJBBP-UHFFFAOYSA-N	310.375	0.605	0	40	DCAB	
NS(=O)(=O)c1ccc(OCCOC(=O)c2cnccn2)cc1	8064498	CVUBHYDYRQYRRN-UHFFFAOYSA-N	323.330	0.360	0	40	DCAB	
CCn1c(CO)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1	13136913	PWQRNHVVLJDUNL-UHFFFAOYSA-N	300.318	0.447	0	40	DCAB	
O=C(Cc1n[nH]c(=O)c2ccccc12)NCCC(=O)NC1CC1	13687355	RJTUUQLIVFOMHP-UHFFFAOYSA-N	314.345	0.251	0	40	DCAB	
Cc1cc(O)n2nc(CC(=O)N(C)C3CCN(C)CC3)nc2n1	20622498	STVOFJIHPYQGLV-UHFFFAOYSA-N	318.381	0.233	0	40	DCAB	
COC(=O)c1ccc(OC[C@H](O)CN2CCN(C)CC2)cc1	22872442	PRPMDVNCCWZAEX-CQSZACIVSA-N	308.378	0.460	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CCCN(C(=O)c2cccc3cn[nH]c23)C1	29199448	IFPIRKDVQJLONI-LLVKDONJSA-N	322.390	0.717	0	40	DCAB	
Cc1cc(C(=O)N2C[C@@H](C)O[C@H](C)C2)c2c(=O)[nH]n(C)c2n1	32633685	KTIYYHXSOYENOY-NXEZZACHSA-N	304.350	0.819	0	40	DCAB	
CCn1c(=O)n(C[C@H](O)CN2CCOCC2)c2ccccc21	44907682	VZMCHWVZYILFAQ-CYBMUJFWSA-N	305.378	0.516	0	40	DCAB	
CNS(=O)(=O)c1cccc(C(=O)N2C[C@H](C)OC[C@@H]2C)c1	45448782	AAMZKXRLAHWSEP-QWRGUYRKSA-N	312.391	0.844	0	40	DCAB	
CCNC(=O)CN(CC)C(=O)c1cnn(C)c1-n1cccc1	47665789	QCKAXMRJXLDGSV-UHFFFAOYSA-N	303.366	0.809	0	40	DCAB	
NC(=O)C1(CNC(=O)CCOCC(F)(F)F)CCOCC1	57006640	JRLBBRIKMKYGTB-UHFFFAOYSA-N	312.288	0.354	0	40	DCAB	
COC(=O)CCNC(=O)C1=NN(Cc2ccccc2)C(=O)CC1	59036967	VHMPUPYRHUSNDT-UHFFFAOYSA-N	317.345	0.844	0	40	DCAB	
CN1CCN(C(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)CC1	61468570	UIVCYONBQZWDKJ-UHFFFAOYSA-N	323.418	0.396	0	40	DCAB	
CC(=O)N1CCC(C(=O)NCCNC(=O)OC(C)(C)C)CC1	65405103	ZCKKJIABVDMKCC-UHFFFAOYSA-N	313.398	0.886	0	40	DCAB	
Cc1nc(COc2ccccc2C(=O)N(C)CC(N)=O)no1	65417348	AAWSGSHNVLGWSC-UHFFFAOYSA-N	304.306	0.514	0	40	DCAB	
CNC(=O)NC(=O)CN1CCC(NC(=O)CC2CCCC2)CC1	66878239	WCYCKGLGCOBVRG-UHFFFAOYSA-N	324.425	0.603	0	40	DCAB	
O=C(CN1CCO[C@H](Cn2cccn2)C1)Nc1nccs1	69417290	RMZQZNLLNSJLDT-NSHDSACASA-N	307.379	0.679	0	40	DCAB	
CN1CCO[C@H](CNCc2ccccc2OCC(=O)N(C)C)C1	69489515	MICSTYPLDKYHJR-OAHLLOKOSA-N	321.421	0.574	0	40	DCAB	
CCOC(=O)N[C@H]1CCCN(CCCC(=O)NC(N)=O)C1	69670244	GTQOBKSDZDGWGB-JTQLQIEISA-N	300.359	0.172	0	40	DCAB	
C[C@H](O)CN1CCN(C(=O)[C@H]2CC(=O)N(C3CCCC3)C2)CC1	69899356	AWKBUITWWKKJDP-KBPBESRZSA-N	323.437	0.303	0	40	DCAB	
Cc1cc2n(n1)CCCN(C(=O)[C@@H]1CC3(CCNCC3)CN1)C2	72143137	VMRIWGDCTTXIQE-HNNXBMFYSA-N	317.437	0.656	0	40	DCAB	
COc1ccccc1CNC(=O)C(=O)NC[C@H](O)c1ccoc1	75171954	INHCSHTZAZFDJN-ZDUSSCGKSA-N	318.329	0.754	0	40	DCAB	
Cc1nn(C)c2sc(C(=O)N3CCOC[C@H]3C(=O)O)cc12	88374699	XEPIKMQSLBGTLQ-VIFPVBQESA-N	309.347	0.869	0	40	DCAB	
COCCN1CCC(CNC(=O)C2=NN(C)C(=O)CC2)CC1	89374693	NZWVMZIJIMOMJE-UHFFFAOYSA-N	310.398	0.069	0	40	DCAB	
CCn1nc(C)cc1C(=O)N1C[C@@H]2COC[C@@H](C(=O)NC)[C@@H]2C1	96064472	GJYOENWBLAYTNY-JHJVBQTASA-N	320.393	0.292	0	40	DCAB	
O=C(NCc1cc(=O)n2c(n1)CNCCC2)c1ccsc1	96068140	WIQRXMBDPFWRQX-UHFFFAOYSA-N	304.375	0.728	0	40	DCAB	
O=C(CC[C@H]1NC(=O)NC1=O)NCc1cc2c(s1)CCC2	97985734	BRRLYUNWYTZQHH-SNVBAGLBSA-N	307.375	0.841	0	40	DCAB	
CC(=O)NC12C3[C@@H]4[C@H]1C1[C@@H]2[C@@H]3C4(Br)C12OCCO2	100716912	BZDLGPKYZKRUJK-ZQAZIEAYSA-N	312.163	0.503	0	40	DCAB	
O=C(CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)NC(=O)NC1CCCC1	102636613	UPLLCKDPPKREPJ-RYUDHWBXSA-N	321.377	0.930	0	40	DCAB	
COC(=O)c1ccc(CS(=O)(=O)NCCN(C)C)cc1	192891460	IIVZNUOPHIRRBE-UHFFFAOYSA-N	300.380	0.454	0	40	DCAB	
COC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)OC)cc1	198482926	WAOPMPJJAQYFDR-JTQLQIEISA-N	317.363	0.552	0	40	DCAB	
NC(=O)COc1ccc(S(=O)(=O)NCc2ccncc2)cc1	223295206	NMAAHKVZFVLGRZ-UHFFFAOYSA-N	321.358	0.424	0	40	DCAB	
Cc1ncn(CC(=O)N[C@@H](Cn2nccn2)C(C)C)c(=O)c1C	238877503	OKRHOGHBJKVIAW-ZDUSSCGKSA-N	318.381	0.293	0	40	DCAB	
Cc1cn[nH]c1C[C@H]1CCCN(C(=O)CN2C(=O)CNC2=O)C1	257221507	DPJFHMXHDUWTMO-LLVKDONJSA-N	319.365	0.051	0	40	DCAB	
Cc1cn([C@H]2CCN(c3ncccn3)CC[C@@H]2O)c(O)nc1=O	257239507	HPPUGTKUISYKPF-RYUDHWBXSA-N	317.349	0.250	0	40	DCAB	
Cc1ccc(CN2C[C@@H](O)[C@H](NC(=O)c3cc[nH]n3)C2)s1	257262693	LMLPXHKHINIPAH-CHWSQXEVSA-N	306.391	0.755	0	40	DCAB	
COc1ccc(CC(=O)N2CCO[C@@](C)(C(N)=O)C2)cc1F	257286718	PMSVESYNVQHWOF-OAHLLOKOSA-N	310.325	0.480	0	40	DCAB	
CNC(=O)[C@@]1(c2cnccn2)CCCN1Cc1ccnn1C	257303437	SHGDGXPPHHZKKT-HNNXBMFYSA-N	300.366	0.447	0	40	DCAB	
COc1ccc([C@H]2CNCCN2CC(=O)N2CCOCC2)cc1	257312500	UOFYEAYLYVVKSR-MRXNPFEDSA-N	319.405	0.500	0	40	DCAB	
Cn1nccc1-c1cncc([C@@H]2CCCN2S(C)(=O)=O)n1	257324300	WOBKJBICQZDUFF-ZDUSSCGKSA-N	307.379	0.974	0	40	DCAB	
O=C(c1cccc(-n2ccnn2)c1)N1CC[C@](F)(C(=O)O)C1	262083167	DUSPGAKVCKTIDT-CQSZACIVSA-N	304.281	0.906	0	40	DCAB	
Cc1cc2c(cc1/C=C1/NC(=O)N(CC(=O)O)C1=O)OCO2	408594562	UCMAXIOVFLVTAY-YCRREMRBSA-N	304.258	0.701	0	40	DCAB	
Cc1c[nH]cc1C(=O)N1C[C@H](c2cnn(C)c2C)[C@@H](C(N)=O)C1	527580303	GFJMOOLIQDOBSG-KGLIPLIRSA-N	315.377	0.706	0	40	DCAB	
CCOC[C@H]1CN(C(=O)NCCc2ncc(C)cn2)CCO1	527834038	PZRXLLOKSBIYKD-CYBMUJFWSA-N	308.382	0.774	0	40	DCAB	
CN(C)C(=O)CO[C@@H]1CSC2(C1)CN(C(=O)C1CCC1)C2	575405256	XUFUWEZWHMQFNY-LBPRGKRZSA-N	312.435	0.978	0	40	DCAB	
O=C(CN1CC[C@](O)(COc2ccccc2)C1)N1CCOCC1	585271024	DZKMNYQNZIKUTO-QGZVFWFLSA-N	320.389	0.361	0	40	DCAB	
CCCNC(=O)c1n[nH]c2c1C[C@H](CNC(=O)C1(F)CC1)OC2	1565548278	WYJRURBGDSZVHC-SECBINFHSA-N	324.356	0.609	0	40	DCAB	
c1cnc(N2C[C@H]3CN(c4ccc5nncn5n4)C[C@@H]3C2)nc1	1888897494	JCJQBPNSYGVHMB-VXGBXAGGSA-N	308.349	0.487	0	40	DCAB	
CC(=O)OC12C3[C@@H]4[C@H]1C1[C@H]2[C@H]3C4(Br)C12OCCO2	4085804	XZCCOLJFEOMFTM-VEHYUVCDSA-N	313.147	0.930	0	40	DCAB	
O=C(NCCCn1ccnc1)c1c(O)nc2ccccn2c1=O	9830227	VXZFUXUMWYWZGH-UHFFFAOYSA-N	313.317	0.417	0	40	DCAB	
O=C1c2ccccc2S(=O)(=O)N1CCSc1ncn[nH]1	11340733	FNIWCHSGCHWLRK-UHFFFAOYSA-N	310.360	0.742	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1cncn1-c1ccccc1	17636844	CKDYIHSLCHKXFR-LLVKDONJSA-N	305.359	0.789	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1cnn(Cc2ccccc2)c1	17637746	TWSQFVJDTFUZHO-CQSZACIVSA-N	319.386	0.848	0	40	DCAB	
CCOc1ccc(-n2c(=O)[nH]c(C)c(CC(=O)O)c2=O)cc1	20156502	HLNRHSKZZWJTSG-UHFFFAOYSA-N	304.302	0.860	0	40	DCAB	
CCN1CCN(CCn2c(S)nc3ncccc3c2=O)CC1	20618242	DVJSRZWCQYTVEJ-UHFFFAOYSA-N	319.434	0.718	0	40	DCAB	
O=C1CN(C(=O)CN2CCCc3cc(F)c(F)cc32)CCN1	26343806	OLWBYTGRRNXWLN-UHFFFAOYSA-N	309.316	0.676	0	40	DCAB	
CNC(=O)NC(=O)CN(C)Cc1ccc(C(=O)NC2CC2)cc1	27288478	UOERGXCBCTYWJS-UHFFFAOYSA-N	318.377	0.466	0	40	DCAB	
Cc1c(CCC(=O)N[C@@H](C)C2CC2)c(=O)[nH]c2c1c(=O)[nH]n2C	30598683	JYAYSMHRLHCVRA-VIFPVBQESA-N	318.377	0.711	0	40	DCAB	
CC(C)c1noc(CN2CCN([C@H](C)C(=O)NC3CC3)CC2)n1	32905033	WQLPLAJEAOYNCM-GFCCVEGCSA-N	321.425	0.978	0	40	DCAB	
NC(=O)NC[C@@H]1CCCN(CC(=O)NCc2ccccc2F)C1	32935669	SRZJJDKEPCGFAC-LBPRGKRZSA-N	322.384	0.822	0	40	DCAB	
CCN(Cc1ccccc1)C(=O)CS(=O)(=O)c1nncn1C	47622478	VIQCXEYWPSUBLH-UHFFFAOYSA-N	322.390	0.638	0	40	DCAB	
Cn1ccc(C(=O)NCc2ccc(-n3cncn3)nc2)cc1=O	48301789	HOBXQBFKADFRLN-UHFFFAOYSA-N	310.317	0.291	0	40	DCAB	
COC(=O)c1cccn1C1CCN([C@H](C)C(=O)NC(N)=O)CC1	58317054	HIPCEQDDNHYSMT-SNVBAGLBSA-N	322.365	0.495	0	40	DCAB	
COc1cc2[nH]c3c(=O)n(CC(=O)O)cnc3c2cc1OC	67341438	PEPQLUXVAQRUMU-UHFFFAOYSA-N	303.274	0.980	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CSC[C@@H]1C(=O)N(C)C1CC1	69517378	FDWSEMZHOFBNFQ-LLVKDONJSA-N	321.468	0.569	0	40	DCAB	
CCn1ccnc1CN1CCCN(C(=O)c2ccnn2C)CC1	69626791	VECYWTQGNGLBIH-UHFFFAOYSA-N	316.409	0.985	0	40	DCAB	
COCCN1CCN(CC(=O)Nc2c(C)n[nH]c2C)C[C@H]1C	69774898	KOCRJLCQNNJBRT-LLVKDONJSA-N	309.414	0.618	0	40	DCAB	
O[C@H](CN[C@@H]1CCc2ncnn2C1)COCc1ccccc1	69875305	UIGORRLNQJHNBJ-HUUCEWRRSA-N	302.378	0.760	0	40	DCAB	
COCCN1CCN(CC(=O)N(C)Cc2ccco2)C[C@H]1C	70006262	WBNFCZLGIZDWJJ-CQSZACIVSA-N	309.410	0.891	0	40	DCAB	
O=C(Cn1nc(-n2cccn2)ccc1=O)NCc1cccs1	70655871	PUZVNZBLEXSHEB-UHFFFAOYSA-N	315.358	0.807	0	40	DCAB	
CC(C)S(=O)(=O)N1CC[C@H](NCc2cnc[nH]2)[C@H](C)C1	72300612	FKAKSBACPDRJEI-YPMHNXCESA-N	300.428	0.948	0	40	DCAB	
CS(=O)(=O)CCCN1CCNC(=O)[C@H]1c1cccs1	72799556	RIULAWZNTJVEKI-LLVKDONJSA-N	302.421	0.656	0	40	DCAB	
COc1ccc([C@H]2C[C@@H]2C(=O)N2CCN(CCO)CC2)cc1	75604803	OOAJMLUNEUCJPO-CVEARBPZSA-N	304.390	0.935	0	40	DCAB	
NC(=O)NC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1	79099906	XRYXCETWXMVZRT-UHFFFAOYSA-N	305.743	0.203	0	40	DCAB	
COc1cc2c(cc1OC)CN(C(=O)[C@@H]1CNC(=O)N1)CC2	89429424	WZJXYLISKFAVPN-NSHDSACASA-N	305.334	0.270	0	40	DCAB	
C[C@@H](CCCO)NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1	89895411	VKIGDPROYNAVBQ-JTQLQIEISA-N	321.420	0.529	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)N[C@@H]2CC(C)(C)OC2=O)C[C@@H](C)O1	89936739	LTLDNSBTWNHVOW-KXUCPTDWSA-N	306.384	0.024	0	40	DCAB	
C[S@](=O)c1ncn(C[C@@H](O)CN2CCc3ccccc3C2)n1	95438964	PJNMZXWRXJMYEX-RCDICMHDSA-N	320.418	0.435	0	40	DCAB	
O=C(NCCCOCCO)N1CCN(c2ccccc2)CC1	95942789	BGDMWVWYZDEOPN-UHFFFAOYSA-N	307.394	0.917	0	40	DCAB	
COc1cccc(S(=O)(=O)N2CC[C@H](S(C)(=O)=O)C2)c1	96025295	MGIYVQPMIKTABK-LBPRGKRZSA-N	319.404	0.503	0	40	DCAB	
CCS(=O)(=O)N1CCOC[C@@]2(CCN(CCOC)C2)C1	96087607	GWFCCZIXJTWFFF-CYBMUJFWSA-N	306.428	0.007	0	40	DCAB	
Cn1cc(C(=O)N[C@H]2CN(CC3CC3)[C@@H]3CCCO[C@H]23)cn1	96186878	JIBPPXJPPUBXQQ-RRFJBIMHSA-N	304.394	0.792	0	40	DCAB	
O=C(c1c[nH]cn1)N1CCCn2c(nnc2Cn2cccn2)C1	96259672	OCAODHXOAQHCJI-UHFFFAOYSA-N	312.337	0.292	0	40	DCAB	
CC(=O)[C@H](NC(=O)CN1CCN(c2nccs2)CC1)C(C)C	96941534	GEUCPHZXSPTURG-CQSZACIVSA-N	324.450	0.995	0	40	DCAB	
CN1CCc2ccc(C(=O)N3CCc4nn(C)c(=O)cc4C3)cc21	97097342	MQAWPFVJQPIHSA-UHFFFAOYSA-N	324.384	0.971	0	40	DCAB	
O=C(NCc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)O	100616370	NHKZEKPKHWHYRD-VTPLQMEGSA-N	317.297	0.686	0	40	DCAB	
Cc1cc(NC(=O)CN2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)no1	102072152	GKMGTYOJLKWUGJ-RBJBARPLSA-N	303.318	0.953	0	40	DCAB	
CN(C)Cc1c(C(=O)O)[nH]c(=O)n(-c2ccccc2F)c1=O	222662944	AYUOGWCYBODKDE-UHFFFAOYSA-N	307.281	0.425	0	40	DCAB	
O=C(c1ccncc1)N1CC(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)C1	238949865	WUAPFXPKOPKOAA-ZIAGYGMSSA-N	311.341	0.857	0	40	DCAB	
Cn1ccnc1C1(O)C[C@@H]2CC[C@H](C1)N2C(=O)[C@H]1CCCO1	248090544	CDUVAHHUCGSTCL-RYFSFTGQSA-N	305.378	0.940	0	40	DCAB	
COc1cccc(-n2nc(C(=O)O)c(N3CCOCC3)n2)c1	256048655	VEEGOMUAHNJQTM-UHFFFAOYSA-N	304.306	0.811	0	40	DCAB	
Cc1cc(O)nc(=O)n1[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O	257204611	AVMYDXJDVLMTTD-NXEZZACHSA-N	311.338	0.410	0	40	DCAB	
O=C(CN1Cc2ccccc2C1=O)N[C@@H]1CCC[C@@H](O)[C@@H]1O	257232617	GLQHMXWSIDQKOI-UMVBOHGHSA-N	304.346	0.033	0	40	DCAB	
O=C(N[C@@H]1C[C@H]2Oc3ccccc3N[C@H]2[C@@H]1O)c1cn[nH]c1	257268312	MLCKCBZNPXKKQM-FMKGYKFTSA-N	300.318	0.514	0	40	DCAB	
CNC(=O)[C@H]1CN(Cc2ccc(OC)cc2)CCN1C(C)=O	257326818	WYSMBXPGYVOYKT-OAHLLOKOSA-N	305.378	0.474	0	40	DCAB	
Cc1cc(CC[C@H]2CN(CC3(O)CCOCC3)CCO2)ncn1	257342872	ZQLHBDBNVXNIEH-INIZCTEOSA-N	321.421	0.960	0	40	DCAB	
CCOc1ccccc1NC(=O)C(=O)NC[C@](C)(O)CCOC	265538760	JONUQTBMPGCWOX-MRXNPFEDSA-N	324.377	0.928	0	40	DCAB	
COc1cc([C@H]2NC[C@H](C(=O)O)S2)ccc1OCC(N)=O	408979485	RAQRHWZERKJODU-PWSUYJOCSA-N	312.347	0.348	0	40	DCAB	
O=C(O)c1ccccc1CN1CCN(S(=O)(=O)C2CC2)CC1	530163373	COZFLZDNEPAKKS-UHFFFAOYSA-N	324.402	0.995	0	40	DCAB	
O=C(O)c1cccc(CCNS(=O)(=O)c2cccnc2)n1	541002586	YBCFBUZCFHVSOK-UHFFFAOYSA-N	307.331	0.696	0	40	DCAB	
CC(C)Cc1nnc(NC(=O)N[C@@H]2C=CS(=O)(=O)C2)s1	575424556	UAHPFYAEUWUACD-MRVPVSSYSA-N	316.408	1.169	0	40	DCAB	
O=C(NC1CC1)C1=NO[C@@H]2CN(C(=O)c3ccsc3)C[C@H]12	585108927	FOLZMMMUPUYULT-WDEREUQCSA-N	305.359	0.854	0	40	DCAB	
CO[C@@H]1CCN(c2cnccn2)C[C@H]1CC(=O)N1CCOCC1	585273963	HEDYLLWSQNQART-ZIAGYGMSSA-N	320.393	0.567	0	40	DCAB	
COc1cc2ncn([C@@H]3[C@@H](O)[C@H](N)[C@H]4CO[C@@H]3O4)c2cc1OC	952844983	XHVKJXVFLZTBJW-ARILJUKYSA-N	321.333	0.038	0	40	DCAB	biogenic,in-vitro
COC[C@@H]1CC2(CCN(C(=O)Cc3nc(C)no3)CC2)CN1C	1614947090	HVRJBOMUQZGIHN-ZDUSSCGKSA-N	322.409	0.880	0	40	DCAB	
CCOC(=O)CC(=O)CN1C(=O)c2ccccc2S1(=O)=O	3278520	BZENDRQFWGLDRW-UHFFFAOYSA-N	311.315	0.353	0	40	DCAB	
O=C(N[C@@H]1CC(=O)N(c2ccccc2)C1)N1CCC(O)CC1	4359846	YKFLKFYXXFYICO-GFCCVEGCSA-N	303.362	0.958	0	40	DCAB	
O=C(CN1CC1)NCCCCCCCCNC(=O)CN1CC1	4994404	ZDTDUAYRLVDHEJ-UHFFFAOYSA-N	310.442	0.191	0	40	DCAB	
Cc1ccccc1NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	5055887	SYWUWEJJKPZELV-UHFFFAOYSA-N	309.347	0.193	0	40	DCAB	
CCOc1cc2c(cc1/C=C(/C#N)C(=O)NC(N)=O)OCO2	6961676	REISJAXXDTYVIQ-OQFOIZHKSA-N	303.274	0.916	0	40	DCAB	
C[C@@H]1CN(C(=O)COc2ccc(-n3cnnn3)cc2)CCO1	10857838	GMACRPZWZKSDNO-LLVKDONJSA-N	303.322	0.288	0	40	DCAB	
CCS(=O)(=O)N1C[C@@H]2[C@@H](CCC[C@@]2(O)c2nccn2C)C1	12088098	AHSFADNVQJLCJP-SCRDCRAPSA-N	313.423	0.689	0	40	DCAB	
C[C@H]1COCCN1S(=O)(=O)c1ccc2c(c1)NC(=O)CO2	26846994	VGDQFJAOBHDJBW-VIFPVBQESA-N	312.347	0.427	0	40	DCAB	
C[C@@H](NC(=O)C1CCN(S(C)(=O)=O)CC1)[C@@H]1CCCO1	27888590	KGFYLJJNARQADR-PWSUYJOCSA-N	304.412	0.342	0	40	DCAB	
C[C@H](NC(=O)NC(C(N)=O)C(N)=O)c1ccc2c(c1)CCCC2	29331762	USIBWDATFOVIDX-VIFPVBQESA-N	318.377	0.265	0	40	DCAB	
C[C@@H]1Oc2ccccc2O[C@H]1C(=O)N[C@@H]1CCS(=O)(=O)C1	32857750	QKTYLFCIFJBHLI-OPQQBVKSSA-N	311.359	0.518	0	40	DCAB	
CS(=O)(=O)CC[C@@H](N)C(=O)Nc1cnc2ccccc2c1	37020281	TXYAXMKAQVCMKY-GFCCVEGCSA-N	307.375	0.935	0	40	DCAB	
C[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCNC(=O)C1	38342446	MRAXFRZZXXZOSZ-LLVKDONJSA-N	305.334	0.260	0	40	DCAB	in-vitro
CCOCCCNC(=O)C1(NS(C)(=O)=O)CCCCC1	39563675	QZECOJHUSHNQTN-UHFFFAOYSA-N	306.428	0.781	0	40	DCAB	
CN(C)S(=O)(=O)N1CCN(c2cnc3ccccc3n2)CC1	40520074	GBLWVZBKASJHSC-UHFFFAOYSA-N	321.406	0.558	0	40	DCAB	
O=C(CN1CCSCC1)N1CCN(c2ccccn2)CC1	40540657	SKCQMZOQMKNNRD-UHFFFAOYSA-N	306.435	0.779	0	40	DCAB	
CN(C)c1ncccc1CNC(=O)N1CCC(C(N)=O)CC1	42949370	GRMWWBJJPDZAEC-UHFFFAOYSA-N	305.382	0.555	0	40	DCAB	
C[C@H]1C[C@H](C)CN(CCNS(=O)(=O)c2cnn(C)c2)C1	44937497	CVRZDUOSQVUEBU-RYUDHWBXSA-N	300.428	0.676	0	40	DCAB	
COCCCN(CCOC)Cc1nc2c(cnn2C)c(=O)[nH]1	52834043	CRDZWUCCAVPRLP-UHFFFAOYSA-N	309.370	0.142	0	40	DCAB	
CN(C)C(=O)Cn1cc(C(=O)N[C@@H]2CCc3ccccc32)nn1	56970911	SJPLBDKZAPKOFH-CYBMUJFWSA-N	313.361	0.784	0	40	DCAB	
CCN(CCOC(C)(C)C)CC(=O)N[C@@H]1CCS(=O)(=O)C1	58245806	CVJFUFUBYQNPIX-GFCCVEGCSA-N	320.455	0.427	0	40	DCAB	
CCS(=O)(=O)NCc1cccc(CS(=O)(=O)NC)c1	58283491	OLOQZABHMQFREZ-UHFFFAOYSA-N	306.409	0.175	0	40	DCAB	
CNC(=O)CSc1nc2nc(C)cc(C(=O)OC)c2c(=O)[nH]1	65536343	PRWNQRYPGHEGCL-UHFFFAOYSA-N	322.346	0.251	0	40	DCAB	
COC(=O)c1ccc(N2CCN([C@@H](C)C(N)=O)[C@@H](C)C2)cc1	65593129	UZNMTEMCPVSMNC-RYUDHWBXSA-N	305.378	0.858	0	40	DCAB	
CCc1noc([C@@H](C)N2CCC[C@H](CNS(N)(=O)=O)C2)n1	69369037	FGKKNWSUNYYHAX-NXEZZACHSA-N	317.415	0.198	0	40	DCAB	
Cc1nc2n(n1)C[C@@H](N[C@@H](C)C(=O)Nc1cc(C)on1)CC2	69659324	IEIIRZILASADGQ-ONGXEEELSA-N	304.354	0.815	0	40	DCAB	
CC1(C)NC(=O)N(CC(=O)N2CCC[C@@H](n3cccn3)C2)C1=O	71924410	GAHJXXJHLMLZQH-LLVKDONJSA-N	319.365	0.377	0	40	DCAB	
Cc1cnccc1N1CCCN(C(=O)C[C@H]2COCCN2)CC1	72120697	VCKVJCPVDYGDRA-HNNXBMFYSA-N	318.421	0.807	0	40	DCAB	
CS(=O)(=O)Cc1ccc(CNC(=O)c2nccnc2N)cc1	80424632	FUADWKWWWJDFBI-UHFFFAOYSA-N	320.374	0.533	0	40	DCAB	
O=C1CCCN1c1ccc(S(=O)(=O)N[C@H]2CCOC2)cc1	82350679	PKXBYOOYJIKFHM-NSHDSACASA-N	310.375	0.881	0	40	DCAB	
CNC(=O)[C@@H](NC(=O)Cn1cccc(C)c1=O)c1ccccc1	84247917	ILNAKURXCZOKKK-HNNXBMFYSA-N	313.357	0.760	0	40	DCAB	
O=C(c1ccc(Cn2cncn2)cc1)N1CCN(CCO)CC1	84404929	FOOWZBREKPGQBU-UHFFFAOYSA-N	315.377	0.077	0	40	DCAB	
O=C(NCCCn1ncccc1=O)c1cc2n(n1)CCCO2	85555266	HBZXZSOZSDXFGJ-UHFFFAOYSA-N	303.322	0.042	0	40	DCAB	
CCOc1ccc(S(=O)(=O)N2CCOC[C@@H]2C(=O)O)cc1	88376808	JLMPCRQLBYBUMJ-GFCCVEGCSA-N	315.347	0.559	0	40	DCAB	
CC(=O)c1cn(Cc2nc(-c3ccco3)no2)c(=O)n(C)c1=O	89368551	JSJLDAULYSUXMW-UHFFFAOYSA-N	316.273	0.441	0	40	DCAB	
Cc1cc(S(=O)(=O)N2CC[C@@H](S(N)(=O)=O)C2)c(C)s1	89582426	LOJZCGBMVAYQBS-SECBINFHSA-N	324.449	0.416	0	40	DCAB	
CCc1nsc(S(=O)(=O)CC(=O)N(CC)C2CC2)n1	95444216	VKSQZTQACKTZGQ-UHFFFAOYSA-N	303.409	0.885	0	40	DCAB	
COC(=O)[C@@](C)(O)CNC(=O)CCn1c(=O)oc2ccccc21	95942123	RHYBRNLSKNCMBE-HNNXBMFYSA-N	322.317	0.025	0	40	DCAB	
CN(C)CCOC[C@H]1CN(C(=O)CC2CC2)Cc2nnn(C)c21	96045460	CFWGROHUAIYUJX-CYBMUJFWSA-N	321.425	0.619	0	40	DCAB	
O=C1C[C@H]2[C@H](CCN2C(=O)c2ccnnc2)N1Cc1cccnc1	96081313	NWYZDSCMYSHYNZ-GJZGRUSLSA-N	323.356	0.887	0	40	DCAB	
CCOC(=O)C1=NN[C@H]2C(=O)N(c3ccccc3F)C(=O)[C@H]12	100061342	IUVQLEITIGXDTB-VHSXEESVSA-N	305.265	0.206	0	40	DCAB	
COC[C@H]1C[C@@H](NC(=O)c2nc3ccccc3s2)[C@H](O)[C@@H]1O	225507917	RIGMIDRYRYIWEY-DXLKZPDWSA-N	322.386	0.783	0	40	DCAB	biogenic,in-vitro
CN(C)c1cccc(C(=O)N2CC[C@@H](N3C(=O)COC3=O)C2)c1	225699308	GLJXPWCWOPEDBZ-CYBMUJFWSA-N	317.345	0.946	0	40	DCAB	
CN(C)C(=O)CO[C@@H]1CCOC2(C1)CN(Cc1ccccn1)C2	247993522	MCAMYOFAJXECIO-OAHLLOKOSA-N	319.405	0.920	0	40	DCAB	
CN(C[C@]1(O)CCN(c2ncccn2)C1)C(=O)c1cccn1C	257218859	DEPRCDAVNJDSFX-MRXNPFEDSA-N	315.377	0.529	0	40	DCAB	
CNC(=O)c1cccc([C@H]2CNCCN2Cc2ccn(C)n2)c1	257330321	XNWIMUYYXPEHBL-MRXNPFEDSA-N	313.405	0.926	0	40	DCAB	
Cn1cc(-c2c[nH]cc2C(=O)NC[C@H](O)[C@H]2CCCO2)cn1	529764953	HTZNVFKZNFQNKN-UONOGXRCSA-N	304.350	0.685	0	40	DCAB	
COCC(=O)NC[C@@H]1CCC2(CN(C(=O)[C@@H]3C[C@@H]3C)C2)OC1	575403286	HMUUCIUTTJRXSP-RWMBFGLXSA-N	310.394	0.413	0	40	DCAB	
Cn1cc(N2CCC(NC(=O)C(C)(C)C)CC2)c(=O)n(C)c1=O	1888947092	WIFOTIMZJBSNQK-UHFFFAOYSA-N	322.409	0.215	0	40	DCAB	
CNC(=O)C[C@H]1CN(C(=O)C2(c3ccccc3F)CC2)C[C@@H]1O	2037938494	HPEWGYPYHLSDKY-FZMZJTMJSA-N	320.364	0.813	0	40	DCAB	
CCn1cc(CN2Cc3ccnn3C[C@H](C(=O)N(C)C)C2)cn1	2055713283	SXEKAEKSUPBPQK-CQSZACIVSA-N	316.409	0.820	0	40	DCAB	
Cc1cc(C(=O)N2CC[C@@H]3C[C@@]32C(=O)N2CCCC2)n(C)n1	2056225445	WTUSFNSSLMAARU-WBMJQRKESA-N	302.378	0.956	0	40	DCAB	
C[C@@H](c1ccccc1)n1c(NN)nc2c1c(=O)n(C)c(=O)n2C	193564	XSWGXXOGWQRSGR-VIFPVBQESA-N	314.349	0.329	0	40	DCAB	biogenic
Cc1cccc(-n2nnnc2SCC(=O)N2CCOCC2)c1	2634239	PTBLOJSJIQBIEE-UHFFFAOYSA-N	319.390	0.922	0	40	DCAB	
CNC(=O)N[C@H]1OC(=O)C(Br)=C1Br	3172064	CKRQUGONFVLOSJ-BYPYZUCNSA-N	313.933	0.800	0	40	DCAB	
Cc1noc(C)c1C(=O)OCC(=O)N1CCC(C(N)=O)CC1	5198554	XRJYYKQYUZUYME-UHFFFAOYSA-N	309.322	0.172	0	40	DCAB	
CCCc1cc(CNC(=O)[C@@H]2C=CCN2S(C)(=O)=O)on1	12192512	ITTYNZGXXZRIMW-LBPRGKRZSA-N	313.379	0.443	0	40	DCAB	
Cc1nn(CC(N)=O)c(=O)c2c1cnn2-c1ccc(F)cc1	12228227	ZAUWKRCSUMVHRQ-UHFFFAOYSA-N	301.281	0.515	0	40	DCAB	
CS(=O)(=O)N1CCN(CC(=O)Nc2cccc(F)c2)CC1	14119733	BHJAQEZXPRNJCQ-UHFFFAOYSA-N	315.370	0.341	0	40	DCAB	
CC(C)(C)C(=O)COC(=O)Cn1nnc2ccccc2c1=O	16258222	LTOTZYKONNATGZ-UHFFFAOYSA-N	303.318	0.950	0	40	DCAB	
COc1cn(C)c(C(=O)Nc2ccccc2C(N)=O)cc1=O	16848067	VTFCFDXORFDTNC-UHFFFAOYSA-N	301.302	0.745	0	40	DCAB	
CN(C)C1=N[C@@](NC2CCCCC2)(N(C)C)OC(N(C)C)=N1	19327996	MNEYHBYTLFAMNM-HNNXBMFYSA-N	310.446	0.947	0	40	DCAB	
Cc1n[nH]c(=O)c2c(NC(=O)CN3CCO[C@H](C)C3)oc(C)c12	24082719	DZPBNJCNVCSEGB-MRVPVSSYSA-N	320.349	0.792	0	40	DCAB	
CNC(=O)NC(=O)CN(C)Cc1ccc(Br)o1	30214160	FCDMUPWILSPQFO-UHFFFAOYSA-N	304.144	0.930	0	40	DCAB	
C[C@@H](CNC(=O)c1ccc(-n2cncn2)cc1)N1CCOCC1	33081744	OEYAVYDKJUAMOE-ZDUSSCGKSA-N	315.377	0.718	0	40	DCAB	
C[C@H](NC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)[C@@H]1CCCO1	40497647	HKIZSQMAQRQTJL-GWCFXTLKSA-N	317.345	0.374	0	40	DCAB	
CN1CCN(C(=O)CCNC(=O)NCc2cccs2)CC1	42838344	HKCGGZIDTAYFPO-UHFFFAOYSA-N	310.423	0.711	0	40	DCAB	
C[C@H]1CCC[C@H](NC(=O)CCn2cc(S(N)(=O)=O)cn2)C1	58344305	QBBIVCOBDOIPGK-QWRGUYRKSA-N	314.411	0.616	0	40	DCAB	
NC(=O)[C@H](NC(=O)Cn1c(=O)[nH]c2ccccc21)c1ccccc1	65490213	CPLSPABECMUKBM-OAHLLOKOSA-N	324.340	0.672	0	40	DCAB	
C[C@H](c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)Cn1cnnn1	69421008	SKIMLAAFIDAIEF-SNVBAGLBSA-N	323.378	0.296	0	40	DCAB	
C[C@H]1CN(CCN2CCCC2=O)CCN1Cc1nccn1C	69453993	QNJKGEHBFBZMAJ-AWEZNQCLSA-N	305.426	0.549	0	40	DCAB	
Cc1nc(C)n([C@@H]2CCCN(C(=O)CCn3cncn3)C2)n1	72235358	QTOTURSJWFVQSE-CYBMUJFWSA-N	303.370	0.740	0	40	DCAB	
CCCc1n[nH]c([C@@H]2CN(C(=O)c3csnn3)CCO2)n1	76046018	TVMQTJZVOBIIOB-VIFPVBQESA-N	308.367	0.822	0	40	DCAB	
O=C(CN1CCN(c2ccccn2)CC1)NC1(CCO)CCC1	95451268	ZEENNTYXTVWYFV-UHFFFAOYSA-N	318.421	0.625	0	40	DCAB	
Cc1nc(C(=O)NCc2ncn(C)n2)nn1-c1ccc(F)cc1	95454083	MQXMXZSZOFQTDD-UHFFFAOYSA-N	315.312	0.773	0	40	DCAB	
O=C(NCCCO)[C@@H]1CC(=O)N(c2n[nH]c3ccccc23)C1	95475091	CMYFPCUOMQFUCO-SNVBAGLBSA-N	302.334	0.414	0	40	DCAB	
O=C(CC1CC1)N[C@@H]1CN(c2ncc(F)cn2)[C@@H]2COC[C@H]12	96064194	NMZUPHZWOYMGDA-JHJVBQTASA-N	306.341	0.736	0	40	DCAB	
CN(C)CCCNC(=O)C[C@H]1NC(=O)c2ccccc2NC1=O	96113966	JQAKNLAOYAKYQJ-CYBMUJFWSA-N	318.377	0.195	0	40	DCAB	biogenic
O=C([C@H]1CCCO1)N1CC[C@]2(C[C@H](Oc3ncccn3)CO2)C1	96218786	AZDLOXVDFFXBPC-ZENOOKHLSA-N	319.361	0.794	0	40	DCAB	
CS(=O)(=O)N1CCC[C@]2(C[C@H](Oc3ncccn3)CO2)C1	96222648	POFPGNKXPBVQAB-AAEUAGOBSA-N	313.379	0.439	0	40	DCAB	
CC[C@H]1CN(CC(=O)Nc2nccs2)CCN1C[C@H](C)O	107351148	QSUUWYJILMVZSC-RYUDHWBXSA-N	312.439	0.859	0	40	DCAB	
C[C@H]1CCCCN1CCNC(=O)NC[C@H]1CCS(=O)(=O)C1	107575161	RUVZQKZRUFNIIH-QWHCGFSZSA-N	317.455	0.595	0	40	DCAB	
COc1ccc2c(c1OC)C(=O)N1CC(=O)N(CC(=O)O)[C@@H]21	218710370	HXAFANVPAOCXFS-CYBMUJFWSA-N	306.274	0.085	0	40	DCAB	
CC(C)NS(=O)(=O)c1ccc(OCC(=O)N(C)C)c(F)c1	226686820	VEGZNUQSZARZKO-UHFFFAOYSA-N	318.370	0.979	0	40	DCAB	
O=C1[C@@H]2[C@@H](C(=O)N1N1C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C1=O)[C@H]1C=C[C@H]2C1	250654790	NMZMQXTUEKXQKN-LDMLIMFISA-N	324.336	0.516	0	40	DCAB	
CC(=O)N[C@H]1CCN(Cc2ccc(C(=O)O)cc2)CC[C@@H]1O	257218130	DBZDRKYRDDTYPR-GJZGRUSLSA-N	306.362	0.846	0	40	DCAB	
CNC(=O)c1cccc([C@@H]2CN(CCOC)CCN2C(C)=O)c1	257330526	XOTIHRWSAIITAP-INIZCTEOSA-N	319.405	0.898	0	40	DCAB	
CN1CC2(C1)CN(C(=O)Cc1ccccc1)C[C@@H]1C[C@@H](O)CN12	514290237	VJIQHFWVSHLHHM-JKSUJKDBSA-N	315.417	0.191	0	40	DCAB	biogenic,in-vitro
C[C@@H](CS(C)(=O)=O)NS(=O)(=O)c1ccccc1C(=O)O	517930834	MXRHLQIOHXZVIH-QMMMGPOBSA-N	321.376	0.096	0	40	DCAB	
COc1cccc([C@@H](CC(=O)O)NC(=O)[C@@H]2COCCO2)c1	532599395	CYIMRWSNIGZHEU-OLZOCXBDSA-N	309.318	0.743	0	40	DCAB	
O=C(O)c1ccc(CCNC(=O)[C@@H]2CCCS2(=O)=O)cc1	564469374	DJKLWDCYPYQVLB-LBPRGKRZSA-N	311.359	0.621	0	40	DCAB	
CCCN1C[C@H]2C(=O)NC3(CCN(c4cnccn4)CC3)[C@@H]2C1	585106096	LGFSELSSZSTJOL-ZIAGYGMSSA-N	315.421	0.903	0	40	DCAB	
O=C(NCc1cn(-c2ccccc2CO)nn1)C(F)(F)F	585141890	HKKOLVTVVHWIFW-UHFFFAOYSA-N	300.240	0.938	0	40	DCAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)/C=C/c1ccnn1C	585287953	JRQBBOAGXPDLBJ-XTDZIZDXSA-N	309.366	0.321	0	40	DCAB	
Cc1nnc(N2CCN(C(=O)c3ccn(C)c(=O)c3)CC2)s1	1548453835	TYHYAAOMQLWTKD-UHFFFAOYSA-N	319.390	0.508	0	40	DCAB	
CC(C)C(=O)N[C@@H]1CCc2onc(CN3CC[C@@H](O)C3)c2C1	2055731816	ZQYINRUQNWBONK-VXGBXAGGSA-N	307.394	0.871	0	40	DCAB	
CN(C)CCN1CCO[C@@H]2CCN(C(=O)N3CCCC3)CC[C@H]21	2055746072	HIFUYBCVQKTLBX-HZPDHXFCSA-N	324.469	0.929	0	40	DCAB	
O=C(CCn1cccn1)N1C[C@@H]2OCCN(CC3CC3)[C@H]2C1	2056224006	MXXFQZBHASESLP-GJZGRUSLSA-N	304.394	0.595	0	40	DCAB	
COCc1nnc(NC(=O)[C@@H]2CSC(C)(C)N2C=O)s1	115360	VFAOFEZZJOAFQM-ZETCQYMHSA-N	316.408	0.933	0	40	DCAB	
CN(C)CCCNC(=O)C(=O)NCc1ccc2c(c1)OCO2	4476488	GDRHHUMAOQCEJG-UHFFFAOYSA-N	307.350	0.099	0	40	DCAB	
COc1ccc([C@@H]2C=C(C(=O)O)Nc3nnnn32)c(OC)c1	4998553	QLYPCKLJWYLYLU-JTQLQIEISA-N	303.278	0.674	0	40	DCAB	
CC(=O)[C@@H]1[C@@H](c2ccncc2)NC(=O)N[C@@]1(O)C(F)(F)F	6576684	QOZFGMFRFZUXQD-KKZNHRDASA-N	303.240	0.892	0	40	DCAB	
CC[C@@H](C)NC(=O)COC(=O)c1n[nH]c(=O)c2ccccc12	7675934	PKPRACCNEKGCLT-SECBINFHSA-N	303.318	0.995	0	40	DCAB	
O=C(CNc1nc(Cl)nc2[nH]cnc12)NCCc1c[nH]cn1	9421180	ZZHPAVKMIKXZMM-UHFFFAOYSA-N	320.744	0.500	0	40	DCAB	
CCCOc1ccnc2c1c(=O)n(CCOCC)c(=O)n2C	9571970	YJUPHJNSBDHVGU-UHFFFAOYSA-N	307.350	0.921	0	40	DCAB	
COc1cccc([C@@H]2NC(=O)NC3=C2C(=O)N(CCO)C3)c1	12113435	PCDPYARTIWPEOZ-ZDUSSCGKSA-N	303.318	0.138	0	40	DCAB	
CC(=O)Nc1ccc(CNC(=O)CSc2nnc(N)[nH]2)cc1	12364358	VSMYJMCHILAWKO-UHFFFAOYSA-N	320.378	0.754	0	40	DCAB	
CC(C)[C@@H](Sc1nnnn1C(C)(C)C)C(=O)NC(N)=O	16290702	WZYALWIEYFKJPX-SSDOTTSWSA-N	300.388	0.740	0	40	DCAB	
O=C([C@H]1C[C@@H](O)CN1)N1CCN(c2cccc(Cl)c2)CC1	20434241	JUFWSTBDMAHEJE-ZIAGYGMSSA-N	309.797	0.711	0	40	DCAB	
O=C(Cn1c(=O)[nH]c(=O)c2ccccc21)NCc1ccccn1	21325375	USNMMUFAGUWPEA-UHFFFAOYSA-N	310.313	0.401	0	40	DCAB	
O=C(COC(=O)Cn1c(=O)oc2ccccc21)NCC1CC1	28104613	QPDHUIJJDPKTMN-UHFFFAOYSA-N	304.302	0.664	0	40	DCAB	
O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCC(F)(F)F	28981261	XXYMHWIRCQBKTM-UHFFFAOYSA-N	301.224	0.368	0	40	DCAB	
CNC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)NC)[C@H]1c1ccccc1	34464266	VFXUVORYQMYBIP-CFAJVAMVSA-N	318.373	0.218	0	40	DCAB	
C[C@H]1CCCN(C(=O)CN(C)S(=O)(=O)c2cccnc2)C1	40515798	LDGBWJKESQBQJK-LBPRGKRZSA-N	311.407	0.961	0	40	DCAB	
Cn1ccc(NC(=O)C[C@](O)(c2nccn2C)C(F)(F)F)n1	44896280	OSWWFDWRBOJJDJ-NSHDSACASA-N	317.271	0.932	0	40	DCAB	
O=C(CCNc1ncccn1)N1CCN(c2cnccn2)CC1	45057632	NJXMKNWBJQIFLN-UHFFFAOYSA-N	313.365	0.417	0	40	DCAB	
CNS(=O)(=O)c1cccc(C(=O)N2C[C@H](C)OC[C@H]2C)c1	45448780	AAMZKXRLAHWSEP-MNOVXSKESA-N	312.391	0.844	0	40	DCAB	
O=C(CN1CCN(CCO)CC1)NCCc1ccc(F)cc1	48615876	OSWWJVKSTMVXOX-UHFFFAOYSA-N	309.385	0.094	0	40	DCAB	
COC(=O)CC1CCN(Cc2nc(O)c3cnn(C)c3n2)CC1	52863920	OAJLSOPFZKLQNJ-UHFFFAOYSA-N	319.365	0.844	0	40	DCAB	
CCS(=O)(=O)CC(=O)NCCCN1CCc2ccccc2C1	53028322	GKSZCVULVGOFPR-UHFFFAOYSA-N	324.446	0.986	0	40	DCAB	
Cc1cc(NC(=O)[C@@H](C)N2CCN(c3ncccn3)CC2)no1	57752302	WTEQOLXZNSGRAC-GFCCVEGCSA-N	316.365	0.922	0	40	DCAB	
NC(=O)CCn1nc(-c2ccc3c(c2)OCCCO3)ccc1=O	58202044	QWYOTYYYMUNZJY-UHFFFAOYSA-N	315.329	0.947	0	40	DCAB	
CCN(C(=O)c1ccc(OC)c(OC)c1)[C@H]1CC(=O)NC1=O	58226079	GNHSTRHTDGYVPK-JTQLQIEISA-N	306.318	0.581	0	40	DCAB	
COc1ccc(COC[C@@H](O)CNC(=O)c2cnccn2)cc1	58341198	JUOBJOWKLMSCDQ-ZDUSSCGKSA-N	317.345	0.793	0	40	DCAB	
Cc1cn2nc(N3CCO[C@@H](Cn4cncn4)C3)sc2n1	69949299	XNVYFYBQWMGRHR-SNVBAGLBSA-N	305.367	0.596	0	40	DCAB	
COc1cccc(CO[C@@H](C)C(=O)N2CCNC(=O)CC2)c1	71839523	XBNPVJOVMXDNHW-LBPRGKRZSA-N	306.362	0.949	0	40	DCAB	
CC(=O)NCC(=O)N1CCC[C@H]1c1nnc2n1CCCCC2	71898133	FQCRFLJDTXLXHH-LBPRGKRZSA-N	305.382	0.804	0	40	DCAB	
c1cc(CN2CCN3CCCC[C@@H]3C2)nc(N2CCOCC2)n1	72348188	VUBDWJHMLFXSDK-MRXNPFEDSA-N	317.437	0.983	0	40	DCAB	
COCC(=O)N1CCC[C@H]1c1nc(N)ncc1-c1cnn(C)c1	72354748	ATZUVQRSCQWUSE-LBPRGKRZSA-N	316.365	0.769	0	40	DCAB	
CC(C)NC(=O)[C@@H](C)N1CCN(CC(=O)N2CCCC2)CC1	72702094	WNZKWDMURJPRNR-CQSZACIVSA-N	310.442	0.140	0	40	DCAB	
C[C@@H]1CCc2ccccc2N1C(=O)Cn1ccc(=O)n(C)c1=O	78037296	VNFNRPLFSDHMNM-GFCCVEGCSA-N	313.357	0.915	0	40	DCAB	
CC1CCC(O)(CN2CCC(CS(N)(=O)=O)CC2)CC1	89991843	RDRWZDMLIWAINH-UHFFFAOYSA-N	304.456	0.928	0	40	DCAB	
COCCN1CCOCC12CCN(c1cc(OC)ncn1)CC2	96074623	QPUUCNUIMVPOSI-UHFFFAOYSA-N	322.409	0.803	0	40	DCAB	
CCS(=O)(=O)N1C[C@@H]2C[C@H](Cc3nc(C)no3)O[C@@H]2C1	96216175	HVWYLXZUJPXZJH-HBNTYKKESA-N	301.368	0.360	0	40	DCAB	
CN1CC(=O)N(c2ccsc2)C[C@]12CCN(CC(=O)O)C2	96238085	HFYXLERKEOVMKI-CQSZACIVSA-N	309.391	0.556	0	40	DCAB	
NC(=O)[C@@H]1CCCN(C(=O)CN2CCc3ccc(F)cc32)C1	96414840	XTJANRKUIAPYOT-GFCCVEGCSA-N	305.353	0.912	0	40	DCAB	
CNC(=O)NCC(=O)N1CCN([C@H](C)c2cccc(F)c2)CC1	96492205	VRBLONJDIGDRTI-GFCCVEGCSA-N	322.384	0.960	0	40	DCAB	
Cn1c(=O)c(CNCCN2CCOCC2)c(O)c2ccccc21	103536376	AUGJGUQMPXACIJ-UHFFFAOYSA-N	317.389	0.666	0	40	DCAB	
C[C@@H](O)CNC(=O)c1cncc(I)c1	129242100	YMXKDHYSEWSXDL-ZCFIWIBFSA-N	306.103	0.797	0	40	DCAB	
COc1cncc(O[C@@H]2CCCN(C(=O)Cn3cccn3)C2)n1	225498645	WEFPTICYSGYGIY-GFCCVEGCSA-N	317.349	0.752	0	40	DCAB	
C[C@@H](C(=O)NS(=O)(=O)C1CCC1)N(C)CC(F)(F)F	225603613	SGTZPTDRYGSKGJ-ZETCQYMHSA-N	302.318	0.868	0	40	DCAB	
CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C)C(N)=O	253616897	OXKVPIHNMCQPAF-IVZWLZJFSA-N	301.387	0.916	0	40	DCAB	
NC(=O)[C@]1(c2cnccn2)CCCN1C(=O)CN1CCCCC1	257250266	JLUXIXRMAYKBDU-MRXNPFEDSA-N	317.393	0.266	0	40	DCAB	
CS(=O)(=O)c1cn[nH]c1[C@H]1CCN(C(=O)c2cnccn2)C1	257320255	VVYGLUBAIFCPNO-VIFPVBQESA-N	321.362	0.233	0	40	DCAB	
Cc1nc(CC(=O)N2CCN(C)[C@H](C(=O)N(C)C)C2)cs1	257341015	ZILXOSCVTMYFIW-LBPRGKRZSA-N	310.423	0.225	0	40	DCAB	
COC[C@H](C)NC(=O)[C@@H](C)N(c1ccccc1)S(C)(=O)=O	408628084	SWNOLEOHMPHWPW-NWDGAFQWSA-N	314.407	0.992	0	40	DCAB	
C=S(=C)(Cc1ccccc1)NCCNC(=O)c1nonc1N	408722737	FSWXCMCVYJTPBL-UHFFFAOYSA-N	321.406	0.755	0	40	DCAB	
Cn1cnc(CNC(=O)CC2(Cn3cnnn3)CCCCC2)n1	524733283	CZOSHSYHJOHBPG-UHFFFAOYSA-N	318.385	0.459	0	40	DCAB	
CCn1nc(N2CCN(c3ncnc(C)c3C)CC2)ccc1=O	2298028489	OZIKXDNXOBZWQF-UHFFFAOYSA-N	314.393	0.997	0	40	DCAB	
O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)NCC(F)(F)F	102922722	YSGIEEDVONYEIN-AKEJEFCPSA-N	302.252	0.472	0	40	DCAB	
CC(C)C[C@H](C(=O)N(C)CCO)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O	103577541	WLMIRBFKDZDSED-MELADBBJSA-N	322.405	0.803	0	40	DCAB	
CN(C(=O)N1CCC[C@@H](CC(=O)O)C1)[C@@H]1CCS(=O)(=O)C1	54304143	YSVCKPZVOKSGFJ-WDEREUQCSA-N	318.395	0.412	0	40	DCAB	
CCOC(=O)NC(=O)COC(=O)CNC(=O)c1cccc(C)c1	8233394	CNOUBOJPJVIZHR-UHFFFAOYSA-N	322.317	0.541	0	40	DCAB	
COCc1cn(C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)NC(C)C)nn1	8297993	YMMPKDALMUZMHR-YUELXQCFSA-N	321.425	0.660	0	40	DCAB	biogenic,in-vitro
C[C@@H](CN1CCOCC1)NC(=O)NCc1ccc2c(c1)OCO2	47575844	BTODALMHKUWESX-LBPRGKRZSA-N	321.377	0.935	0	40	DCAB	
Cn1ccc(CSc2nnc(Cn3cncn3)o2)cc1=O	55214169	FNDBYXHEISTMCM-UHFFFAOYSA-N	304.335	0.700	0	40	DCAB	
Cn1cc(S(=O)(=O)N(CC(F)F)C2CC2)cc1C(N)=O	106896348	NZLDUCFDXYQPHI-UHFFFAOYSA-N	307.322	0.542	0	40	DCAB	
CCN(C[C@@H]1CCOC1)C(=O)Cn1nc2ccccn2c1=O	48262895	RNPRGOQRFXBJSV-LBPRGKRZSA-N	304.350	0.381	0	40	DCAB	
CC(=O)N[C@H]1CCCN([C@@H](C)C(=O)Nc2c(C)nn(C)c2C)C1	58328760	LKTGNCZAZKXPQM-JSGCOSHPSA-N	321.425	0.964	0	40	DCAB	
Cc1ccsc1CNC(=O)NC1CCN(CC(N)=O)CC1	45866680	CRTIKUHRRCBURF-UHFFFAOYSA-N	310.423	0.805	0	40	DCAB	
CN(C)c1nc(N)nc(COc2ccc(-n3cnnn3)cc2)n1	8935692	FZMJSNYLHPAJIF-UHFFFAOYSA-N	313.325	0.075	0	40	DCAB	
COc1ncnc(OC)c1S(=O)(=O)NCc1ccccc1	4091658	WIZYIEXKEKRHBC-UHFFFAOYSA-N	309.347	0.972	0	40	DCAB	
O=C1CC(=O)N2C(c3ccccc3)=CS[C@]2(OCCO)N1	9190209	CLDMSDYCZIFLEN-CQSZACIVSA-N	306.343	0.701	0	40	DCAB	
COc1cc(CNC(=O)c2cnn(C)c2)ccc1OCC(N)=O	65490894	GWGSLCMNNCMGCR-UHFFFAOYSA-N	318.333	0.223	0	40	DCAB	
CN1CCO[C@@H](CNC[C@H](O)COCc2cccs2)C1	72254049	QUTUCJYCYRROIV-STQMWFEESA-N	300.424	0.546	0	40	DCAB	
CCOC[C@H]1CCS(=O)(=O)C12CN(C(=O)C1(F)CC1)C2	306131470	KFPXJIMBXLDFDB-SNVBAGLBSA-N	305.371	0.541	0	40	DCAB	
Cc1nn(C)c2c(=O)n(C)c(NCCCn3cccn3)nc12	32651611	LXASGIQOHLLLIR-UHFFFAOYSA-N	301.354	0.674	0	40	DCAB	
Cn1cc(NC(=O)C[C@H]2NC(=O)c3ccccc3NC2=O)cn1	85879715	WAFOEQRJZLJXLE-GFCCVEGCSA-N	313.317	0.499	0	40	DCAB	biogenic
O=C1[C@H]2[C@@H]3C[C@@H]([C@H](O)[C@H]3O)[C@H]2C(=O)N1c1ccc(Cl)cc1	43753749	YVRFAOHIQMOIAQ-FQIARQCESA-N	307.733	0.817	0	40	DCAB	
COCCNC(=O)[C@H]1CC(=O)N(c2n[nH]c3ccccc23)C1	95473104	OMPBEIAQNOMURW-JTQLQIEISA-N	302.334	0.678	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@]12CCN(C(=O)CC1CC1)C[C@@H]2O	257323556	WKVUMJNJRIWVDO-JSGCOSHPSA-N	316.423	0.174	0	40	DCAB	
Cc1cn([C@@H]2CN(Cc3c[nH]cn3)CC[C@@]2(C)O)c(O)nc1=O	257230567	GCWSVKJAWDNVFT-IUODEOHRSA-N	319.365	0.178	0	40	DCAB	
CN1CCN(C(=O)c2cncc([C@H]3CCCN(C)C3)n2)CC1	257275277	NOQVLLCMVZPAJR-ZDUSSCGKSA-N	303.410	0.673	0	40	DCAB	
Cc1cnc([C@@H]2CN(S(=O)(=O)N3CCCC3)CCO2)cn1	257233234	GOIYLEQARQGWPS-ZDUSSCGKSA-N	312.395	0.499	0	40	DCAB	
Cc1nc(O)cc([C@@H]2COCCN2C(=O)c2cncnc2C)n1	257239125	HOBCKRBTMVKUMH-ZDUSSCGKSA-N	315.333	0.803	0	40	DCAB	
CNC(=O)CN1CCOC[C@@H](Cc2nccn3cccc23)C1	257309113	TZOVSQORCJJHME-ZDUSSCGKSA-N	302.378	0.571	0	40	DCAB	
O=C1N[C@H]2CS(=O)(=O)C[C@@H]2N1c1nc2ccccc2s1	575423948	HJUVLIHFXLSVBY-IUCAKERBSA-N	309.372	0.992	0	40	DCAB	
CNC(=O)C[C@H]1CN(C(=O)c2ccnc(OC)c2)C[C@@H]1OC	585278060	PUMYXOJCUQQMQI-RYUDHWBXSA-N	307.350	0.313	0	40	DCAB	
CC[C@@H]1CN(C(=O)CCn2cncn2)C[C@H]1N1CCOCC1	84735849	PHRFGOHVRPEDBY-ZIAGYGMSSA-N	307.398	0.237	0	40	DCAB	
COc1cc(N2CCN(c3nccc(N(C)C)n3)CC2)ncn1	302135065	DIXZXDHKPIXLFX-UHFFFAOYSA-N	315.381	0.668	0	40	DCAB	
O=C([C@H](O)c1ccc(Cl)cc1)N1CC[C@@H](c2nn[nH]n2)C1	1548764109	DUHMBAVVQAKQNP-MWLCHTKSSA-N	307.741	0.903	0	40	DCAB	
Nc1nc(SCCO)[nH]c(=O)c1NC(=O)c1ccccc1	5078203	OGKZFPNYLUBAGE-UHFFFAOYSA-N	306.347	0.689	0	40	DCAB	
COc1ccc(CNC(=O)[C@H]2C=CCN2S(C)(=O)=O)cc1	12115061	UVKRGYVXWYNQHA-CYBMUJFWSA-N	310.375	0.511	0	40	DCAB	
COc1ccc(CNC(=O)Cn2c(N)nc(C)c(C)c2=O)cc1	12743355	OWTAIJHMQLDZPX-UHFFFAOYSA-N	316.361	0.767	0	40	DCAB	
COc1cccc(NC(=O)C[C@H]2OCCN(CCN)C2=O)c1	17031530	ARUMXRUSDPKQAF-CYBMUJFWSA-N	307.350	0.210	0	40	DCAB	
COc1ccc(COC[C@@H](O)CN2CCNCC2)cc1OC	19419244	ILKNLRBEBVYEPA-AWEZNQCLSA-N	310.394	0.487	0	40	DCAB	
COc1cc(OC)cc([C@H](C(=O)O)N2CCn3ncnc3C2)c1	568872453	OYTFPXYINHRSNU-CQSZACIVSA-N	318.333	0.937	0	40	DCAB	
O=C([C@H]1CN(c2ccc3nncn3n2)CCO1)N1CCCCC1	1888843225	JDRXBPSJOKCLAW-GFCCVEGCSA-N	316.365	0.342	0	40	DCAB	
COc1cc(OC)nc(N2CCC[C@H](NC(=O)C3CC3)C2)n1	1889082762	QYBHIMYUBMUXOI-NSHDSACASA-N	306.366	0.989	0	40	DCAB	
CC(=O)[C@H](C)n1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12	4370681	AELUEAIIYAOXRK-VIFPVBQESA-N	317.349	0.453	0	40	DCAB	
O=C(NC1CC1)c1ncn2c1CC[C@H](C(=O)N1CCCC1)C2	2055713647	QQRSILGCCGMKPP-NSHDSACASA-N	302.378	0.960	0	40	DCAB	
COc1cnc(N2CCO[C@@H](C(=O)N3CCSCC3)C2)nc1	2298188902	GTWHCCKSWJNOPL-GFCCVEGCSA-N	324.406	0.266	0	40	DCAB	
CC1(C)OC(=O)N(CCN2C(=O)OC(C)(C)[C@]2(C)O)[C@@]1(C)O	49489	MVHAFMJBIFNSGD-KBPBESRZSA-N	316.354	0.865	0	40	DCAB	
O=C(O)c1nccnc1C(=O)Nc1cccc(-n2cnnn2)c1	32101606	TXYOGAXRJANJRJ-UHFFFAOYSA-N	311.261	0.403	0	40	DCAB	
CN(C)C(=O)N1CCN(Cc2nnnn2-c2ccccc2)CC1	29925790	AHNVLSSWQUQFMR-UHFFFAOYSA-N	315.381	0.462	0	40	DCAB	
O=C(CN1CCN(Cc2ccccn2)CC1)NC(=O)NC1CC1	22012109	PBDFXLVBUHRVIA-UHFFFAOYSA-N	317.393	0.187	0	40	DCAB	
Cc1nc([C@@H]2CCCN2C(=O)[C@@H]2CCCN(C(N)=O)C2)no1	76043736	JLVNOBWSNILJGO-MNOVXSKESA-N	307.354	0.832	0	40	DCAB	
C[C@@H]1O[C@H](Nc2ccc(OC(F)(F)F)cc2)[C@H](O)[C@H](O)[C@@H]1O	1089588	HWRAWYGCOWASEC-XQFKGYICSA-N	323.267	0.825	0	40	DCAB	
O=C(CN1CSCC1=O)N[C@H](Cc1ccccc1)C(=O)O	37430628	GEIUAUVXHVTNGM-LLVKDONJSA-N	308.359	0.331	0	40	DCAB	
COCCNC(=O)CN(c1ccccc1C)S(C)(=O)=O	22273065	YOVRVXDVHWRJOS-UHFFFAOYSA-N	300.380	0.524	0	40	DCAB	
OCCN(CCO)C[C@@H](O)COCC[C@H]1C[C@@H]2CC[C@@H]1C2	104492858	IZBYPEFUOYFAOY-LVQVYYBASA-N	301.427	0.477	0	40	DCAB	
CC1=C(C(N)=O)[C@@H](c2cccnc2)N2NC(CCCO)=NC2=N1	1795297	VHMLZPCNAVUNNS-CYBMUJFWSA-N	314.349	0.243	0	40	DCAB	
CC(C)[C@H](NC(=O)c1ccco1)C(=O)N[C@H]1CCC(=O)N(C)C1	71915361	SWWQIGPUFZMOQQ-FZMZJTMJSA-N	321.377	0.771	0	40	DCAB	
CCCN(CC(=O)N1CCN(C(C)=O)CC1)CC(F)(F)F	71902310	FGVRPFXICNACTR-UHFFFAOYSA-N	309.332	0.951	0	40	DCAB	
C[C@@H](C(=O)NCCc1ccc(-n2cccn2)cc1)S(C)(=O)=O	44936754	UBAXDQCYOCBOFI-LBPRGKRZSA-N	321.402	0.964	0	40	DCAB	
CC(=O)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1	23134717	LSGYWXWUMHXFHR-UHFFFAOYSA-N	322.319	0.605	0	40	DCAB	
O=C(COC(=O)C1=COCCO1)NC(=O)NCc1ccccc1	3542719	JSOCBJFWQABZAK-UHFFFAOYSA-N	320.301	0.444	0	40	DCAB	
C[C@](O)(CNS(=O)(=O)c1ccc2c(c1)OCCO2)C1CC1	62021743	OZYCRXSVMAUVAE-AWEZNQCLSA-N	313.375	0.897	0	40	DCAB	
CN(CCS(=O)(=O)c1ccccc1)[C@H]1CCS(=O)(=O)C1	69921305	ITWPFQRDDBIDHF-LBPRGKRZSA-N	317.432	0.579	0	40	DCAB	
COCCNC(=O)CNS(=O)(=O)c1ccc2c(c1)CCC2	14166436	ULLLOCIKFCIFGC-UHFFFAOYSA-N	312.391	0.216	0	40	DCAB	
C[C@@H](NCCCO)C(=O)Nc1ccc(N2CCOCC2)cc1	6552497	BMTZGPUORSMHCC-CYBMUJFWSA-N	307.394	0.822	0	40	DCAB	
CC(=O)N1CCC[C@H]1[C@H]1CCCN1CC(=O)NC1CCOCC1	71880483	NTHZKDRBNCSZFR-CVEARBPZSA-N	323.437	0.757	0	40	DCAB	
CCNC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	8429382	NEUXORVFTKCGDN-UHFFFAOYSA-N	317.349	0.333	0	40	DCAB	
COc1ccc(C(=O)NCC(=O)NO[C@H]2CCCCO2)cc1	69662032	MHYZADLTQIUVOY-AWEZNQCLSA-N	308.334	0.999	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H](NC(=O)c2ccnc(C3CC3)n2)C1	69696720	QKZXYIVZESRARK-LLVKDONJSA-N	324.406	0.508	0	40	DCAB	
CC1CCN(C[C@@H](O)Cn2cnc3cnccc3c2=O)CC1	97080141	JBBSOBPZFSBIKU-CYBMUJFWSA-N	302.378	0.884	0	40	DCAB	
COCc1cccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)c1	72240290	UOFQOJPCYUZPOE-NSHDSACASA-N	319.404	0.298	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCN(c3nccs3)CC2)c1	69095443	OBQDANGZRSRACE-UHFFFAOYSA-N	313.408	0.388	0	40	DCAB	
O=C(NCc1nc2ccccc2[nH]1)NC[C@H]1CCS(=O)(=O)C1	43027244	JNJHGUYSVKXWJI-SNVBAGLBSA-N	322.390	0.797	0	40	DCAB	
CN(C)C(=O)COC[C@H]1CN([C@@H]2CCOC2)Cc2nccn2C1	96066844	OMIBDGUITQHWOH-ZIAGYGMSSA-N	322.409	0.209	0	40	DCAB	
COCCC(=O)N1CCn2cc(CN3CCN(C)CC3)nc2C1	96197322	JFWQODVLFUOOJH-UHFFFAOYSA-N	321.425	0.009	0	40	DCAB	
COC(=O)CNC(=O)[C@H]1CC(=O)N(c2n[nH]c3ccccc23)C1	95480971	ONFSTPFJTDDMNV-VIFPVBQESA-N	316.317	0.205	0	40	DCAB	
CN(C)C(=O)NCc1nnc2n1CCN(Cc1ccoc1)C2	96058934	VAEPBMKMMASVGM-UHFFFAOYSA-N	304.354	0.658	0	40	DCAB	
C[C@H]1CN(CCOCC(F)F)[C@H](C)CN1S(C)(=O)=O	252551770	UGSFSHPVKNYFKE-ZJUUUORDSA-N	300.371	0.622	0	40	DCAB	
C[C@@H](NC(=O)N1CCN(CC(C)(C)O)[C@H](C)C1)c1cn[nH]c1	275747019	CRPZJXVSJJUKSN-VXGBXAGGSA-N	309.414	0.957	0	40	DCAB	
Cn1cncc1CN1CCC[C@@]2(C1)CN(c1ncccn1)C2=O	585099302	CJKITWWINVVPPH-MRXNPFEDSA-N	312.377	0.839	0	40	DCAB	
CCOC(=O)CN1CCCN(C)CCN(C)CCCNCC1	68605104	DFXBPJHSWMEMAX-UHFFFAOYSA-N	314.474	0.099	0	40	DCAB	
Cc1cccc2nc(CN3CCN(S(C)(=O)=O)CC3)cn12	44908332	MIFNMIPNVGIEED-UHFFFAOYSA-N	308.407	0.720	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2CCO[C@@H](CC(=O)O)C2)cc1F	91294156	QCYZQGFXJNOKCT-JTQLQIEISA-N	317.338	0.998	0	40	DCAB	
O=S(=O)(C1CC1)N1CCN(C[C@@H](O)c2cccs2)CC1	85467271	PIOLGYBNWKRCCE-GFCCVEGCSA-N	316.448	0.891	0	40	DCAB	
O=C(O)CC[C@H](NC(=O)[C@@H]1CCCC[C@H]1C(=O)O)C(=O)O	5179567	YUJHXZPGZLBIPU-HLTSFMKQSA-N	301.295	0.312	0	40	DCAB	
CCCc1nc2n(n1)[C@H](C(=O)NC[C@H]1CCCO1)CC(=O)N2	17031543	PZHDPHKXSOIBLB-ZJUUUORDSA-N	307.354	0.409	0	40	DCAB	
CCc1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	4505443	RCQQAAQOLLUDNV-LLVKDONJSA-N	303.405	0.714	0	40	DCAB	
Cc1cc(C(=O)N2CC(Oc3ccnc(C(N)=O)c3)C2)nn1C	1889136030	BEQDCIFWKLZINL-UHFFFAOYSA-N	315.333	0.126	0	40	DCAB	
COc1cc2c(cc1OC)CN(CN1C(=O)CN(C)C1=O)CC2	21763277	IAJSNFNMEIHKLS-UHFFFAOYSA-N	319.361	0.913	0	40	DCAB	
Cc1c(CN2CCO[C@@]3(CCCCN(C)C3=O)C2)cnn1C	2037978498	ZDQMPBNGUMTIGO-INIZCTEOSA-N	306.410	0.942	0	40	DCAB	
O=C(C1CC(O)C1)N1C[C@H](Oc2cccnc2)[C@H]2OCCC[C@H]21	1565550055	NRENZGSMWJGSKM-IATVMINOSA-N	318.373	0.990	0	40	DCAB	
CC[C@@H](CO)NC(=O)N[C@H]1CC(=O)N(c2ccc(OC)cc2)C1	5190773	WJVWWFMRJVWPMP-RYUDHWBXSA-N	321.377	0.871	0	40	DCAB	
COC(=O)c1ccc2c(=O)n(CCC(=O)O)c(S)nc2c1	16942352	IQDYEZXSYUIDDX-UHFFFAOYSA-N	308.315	0.947	0	40	DCAB	
COCC(=O)N1CCn2c(COCc3cccnc3)nnc2C1	2055718123	USABHGXYFNUCJI-UHFFFAOYSA-N	317.349	0.379	0	40	DCAB	
O=C(c1ccncc1F)N1CCN(c2ncc(F)cn2)C(=O)C1	1775965627	GZWMLOZNWBGWMB-UHFFFAOYSA-N	319.271	0.639	0	40	DCAB	
Cc1cc(CN(C)S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)no1	40505369	LRARFZDVIVGYRO-GHMZBOCLSA-N	303.384	0.769	0	40	DCAB	
CS(=O)(=O)CCC(=O)OCC(=O)N1CCc2ccccc21	32831429	GANXWYXCIXTPPP-UHFFFAOYSA-N	311.359	0.554	0	40	DCAB	
Cc1cc(Oc2ccc(=O)n(C)n2)nc(SCC(N)=O)n1	532310	FBYUYSUFPPVSFZ-UHFFFAOYSA-N	307.335	0.248	0	40	DCAB	
N=C(N)NCCC[C@H](NC(=S)Nc1ccccc1)C(=O)O	2290399	BDVWKLYXHUUZSI-JTQLQIEISA-N	309.395	0.689	0	40	DCAB	
O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)NCc1ccco1	4537333	PYRCTAGCSFARAJ-IOQCUFBNSA-N	300.314	0.703	0	40	DCAB	
CCN(CC)CCNC(=O)C(=O)Nc1ccc2c(c1)OCO2	5250932	DHERXMJODLLRHB-UHFFFAOYSA-N	307.350	0.812	0	40	DCAB	
CS(=O)(=O)c1ccc(Cl)c(NC(=O)Cn2cnnn2)c1	6553165	YWNGHCFTPWSXKW-UHFFFAOYSA-N	315.742	0.369	0	40	DCAB	
CCOC(=O)c1c[nH]c(N2CCC[C@@H](C(=O)OCC)C2)nc1=O	14162967	JHDZDKRKYXALNV-SNVBAGLBSA-N	323.349	0.726	0	40	DCAB	
CCn1cc(-c2cncn2CCN[C@H]2CCS(=O)(=O)C2)cn1	19719596	LRGNQHRZDWILTF-ZDUSSCGKSA-N	323.422	0.543	0	40	DCAB	
C[C@@H](C(N)=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1	36338966	PVBHCMVDGWZJSV-JTQLQIEISA-N	315.370	0.006	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)NCCCc1ccccc1	38488399	UGLMSJIMXPEJJM-UHFFFAOYSA-N	301.346	0.663	0	40	DCAB	
O=C1O[C@H](C(=O)N[C@@H]2CCS(=O)(=O)C2)Cc2ccccc21	40467983	YUOXVMJLKQPSFV-PWSUYJOCSA-N	309.343	0.071	0	40	DCAB	
CS(=O)(=O)NC1CCN(C(=O)c2ccc3c(c2)CCO3)CC1	40498458	FCLBGZPEMVNXKV-UHFFFAOYSA-N	324.402	0.775	0	40	DCAB	
COCCn1nc(C(=O)NCc2ccc(O)cc2)ccc1=O	43485114	MUNAYOVHTSHOLS-UHFFFAOYSA-N	303.318	0.525	0	40	DCAB	
Cc1csc(=O)n1CCN1CCN(c2cnccn2)CC1	44906714	BGLAVYTZTGCCGZ-UHFFFAOYSA-N	305.407	0.830	0	40	DCAB	
CN1C[C@@H](C(=O)N2CCN(Cc3cccs3)CC2)CC1=O	46164577	WLUGMCFVFPGZNV-LBPRGKRZSA-N	307.419	0.871	0	40	DCAB	
Cc1cc(C(=O)N[C@H]2CCCCNC2=O)c2c(C)nn(C)c2n1	47212401	AKZMJLFHQSVIPS-LBPRGKRZSA-N	315.377	0.984	0	40	DCAB	
O=C(NCC(=O)N1CCC[C@@H](C(=O)NC2CC2)C1)c1ccco1	51443893	PZTYCAGIZBWJKY-LLVKDONJSA-N	319.361	0.527	0	40	DCAB	
CN(CC(N)=O)C(=O)Cc1cc(Cl)c2c(c1)OCCCO2	60564090	NAPDCANSWZHBDM-UHFFFAOYSA-N	312.753	0.988	0	40	DCAB	
COCCCNC(=O)CN1CCC[C@H]1[C@@H]1CCCN1C(C)=O	69705834	XVNVWOKZAYTFST-GJZGRUSLSA-N	311.426	0.614	0	40	DCAB	
CC(=O)NCCNC(=O)CN1CCC[C@H]1c1c(C)nn(C)c1C	75132287	VVFSFWXYMPXNNL-AWEZNQCLSA-N	321.425	0.426	0	40	DCAB	
COc1ccccc1CCNC(=O)[C@@H]1CSCCC(=O)N1	75171168	HFCXVYMUKRGUJY-LBPRGKRZSA-N	308.403	0.976	0	40	DCAB	
Cc1cnn(CCCNC(=O)N[C@@H]2CC(=O)N(C3CC3)C2)c1	78923109	ZKJLCRUOMRIYSJ-GFCCVEGCSA-N	305.382	0.644	0	40	DCAB	
Cn1ccs/c1=N\C(=O)c1ccc(CNS(C)(=O)=O)o1	84334699	RWJIWESOALTYAW-QBFSEMIESA-N	315.376	0.470	0	40	DCAB	
Cc1oc2ncn(C)c(=O)c2c1C(=O)N1C[C@H](C)[C@@H](N(C)C)C1	89534333	LMAVWQJLOLKSMA-ONGXEEELSA-N	318.377	0.857	0	40	DCAB	
C[C@H](CO)NC(=O)Nc1cccc(S(=O)(=O)NC2CC2)c1	95350304	PIYIFQFSZVIYBK-SECBINFHSA-N	313.379	0.630	0	40	DCAB	
CC(=O)NCC(=O)N1CCC2(CC1)CN(c1ccccc1)C2=O	96202929	CIUFYINXRXUJDW-UHFFFAOYSA-N	315.373	0.778	0	40	DCAB	
Cc1cc(C(=O)N2CCC3(CC2)C(=O)N(C)CCN3C)[nH]n1	96230022	KNJJOJNMIRXSNG-UHFFFAOYSA-N	305.382	0.097	0	40	DCAB	
CCc1ccc(N2C(=O)[C@H]3NN=C(C(=O)OC)[C@@H]3C2=O)cc1	100857529	NCEUTQXYMUSLCC-MNOVXSKESA-N	301.302	0.239	0	40	DCAB	
C[C@@H](NC(=O)COC(=O)C1=NNC(=O)CC1)[C@@H]1C[C@H]2CC[C@H]1C2	102237467	GPXKVUZWIBVMRS-RHYQMDGZSA-N	321.377	0.737	0	40	DCAB	
O=C(O)[C@H](CO)NCc1cnc(NCc2ccccc2)nc1	218765867	LVQHWUSPIMLQFP-ZDUSSCGKSA-N	302.334	0.624	0	40	DCAB	
NC(=O)C1CCN(C(=S)NC(=O)Cc2ccccc2)CC1	226346339	GOPRBTUAFMLENC-UHFFFAOYSA-N	305.403	0.828	0	40	DCAB	
CO[C@@H]1CCC[C@@H](NC(=O)Cn2ccc(C(F)(F)F)n2)[C@H]1O	257325386	WSSUILXOFADHRO-KBVBSXBZSA-N	321.299	0.947	0	40	DCAB	
COc1ccc(C(=O)S(=O)(=O)CC(=O)O)cc1[N+](=O)[O-]	299803687	RMJHIXRQERMTOZ-UHFFFAOYSA-N	303.248	0.243	0	40	DCAB	
CC(=O)NC[C@@H]1CN([C@H](C(=O)O)c2ccc(F)cc2)CCO1	571290737	HWNLQDRSJKYMSS-KGLIPLIRSA-N	310.325	0.788	0	40	DCAB	
CO[C@@H]1COC[C@@H](CNC(=O)CCN2CCC(C)CC2)[C@@H]1O	585284209	GFIGROQPAHCNTJ-FMKPAKJESA-N	314.426	0.247	0	40	DCAB	
CC(=O)N1CCN(Cc2cncs2)C[C@H](C(=O)N(C)C)C1	607854237	DFNFEAOFQKDQAB-LBPRGKRZSA-N	310.423	0.512	0	40	DCAB	
CC(C)N1CCO[C@@H]2CN(C(=O)c3ncn(C)n3)CC[C@@H]2C1	1565546286	XUMRAJLUUSEAND-CHWSQXEVSA-N	307.398	0.386	0	40	DCAB	
CCOC(=O)C(=O)N(CC(=O)OC)C(=O)Cc1ccccc1	1710455	AOYGDUXHVRDBAP-UHFFFAOYSA-N	307.302	0.320	0	40	DCAB	
C[C@H](OC(=O)c1cc(S(C)(=O)=O)ccc1Cl)C(N)=O	3384618	JIOGZEOVYLXYPQ-LURJTMIESA-N	305.739	0.774	0	40	DCAB	
CCn1c(C)c(C)n2c3c(=O)n(CCOC)c(=O)n(C)c3nc12	4314449	WWYYZMWGHVPMFJ-UHFFFAOYSA-N	319.365	0.433	0	40	DCAB	
CC1=NN(S(=O)(=O)c2cnn(C)c2)[C@](O)(C(F)(F)F)C1	8782455	BBCHKFNKQJILLP-MRVPVSSYSA-N	312.273	0.441	0	40	DCAB	
C[C@H](Cn1cccn1)NC(=O)Cn1nnc2ccccc2c1=O	24807204	VFKFFLGUZWMZKK-LLVKDONJSA-N	312.333	0.193	0	40	DCAB	
CNC(=O)c1nn(CN2CCOC[C@@H]2C)c(=O)c2ccccc12	25481486	ZNRQUDQVTJCCSV-NSHDSACASA-N	316.361	0.434	0	40	DCAB	
Cn1ncc2c(N3CCC(NC(=O)C4CC4)CC3)ncnc21	30524733	FGJHTNJVSRBNCT-UHFFFAOYSA-N	300.366	0.858	0	40	DCAB	
Cc1nn(C)c2c(=O)n(CC(=O)N3CCc4ccccc43)nnc12	32648995	XRXKDBUQZLLSIG-UHFFFAOYSA-N	324.344	0.423	0	40	DCAB	
COC(=O)c1ccc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)s1	32906391	YMMFSUHQUWCENT-QMMMGPOBSA-N	317.388	0.794	0	40	DCAB	
NC(=O)C(NC(=O)NCCc1cccc2ccccc12)C(N)=O	42345365	QCTDNBJTUSPMRH-UHFFFAOYSA-N	314.345	0.021	0	40	DCAB	
NC(=O)CN1CCC(NC(=O)[C@@H]2C[C@@H]2c2ccc(F)cc2)CC1	43122446	RWSMDMLYBVGDIQ-HUUCEWRRSA-N	319.380	0.995	0	40	DCAB	
O=C(CN1CCN([C@H]2CCOC2=O)CC1)NCc1ccccc1	44894501	VNBWWRCGLXUBMV-HNNXBMFYSA-N	317.389	0.236	0	40	DCAB	
CCCCn1nnnc1CNC(=O)C(=O)NCc1cccs1	44980519	HFSZAXUGHQSYEG-UHFFFAOYSA-N	322.394	0.467	0	40	DCAB	
CN1CCC[C@](O)(CN2CCN(C(=O)c3ccco3)CC2)C1	46087396	YQAKFOXNQHSHEP-MRXNPFEDSA-N	307.394	0.494	0	40	DCAB	
CC(=O)N1CCCN(C(=O)c2cnc3n(c2=O)CCS3)CC1	48286900	HRWZYHVUOWVCGH-UHFFFAOYSA-N	322.390	0.043	0	40	DCAB	
C[C@H](C(=O)O)N1CCN(S(=O)(=O)c2ccccc2F)CC1	51658898	SDBWGGUUTJPGQM-SNVBAGLBSA-N	316.354	0.605	0	40	DCAB	
CCn1c(N)c(C(=O)CN(C)CC2CCCCC2)c(=O)[nH]c1=O	52511843	UXTVSXDJUULNFS-UHFFFAOYSA-N	322.409	0.834	0	40	DCAB	
COC[C@H](O)CN(C)C(=O)NCc1ccnc(N2CCCC2)c1	65440634	IIWNIADVUXQMPL-CQSZACIVSA-N	322.409	0.831	0	40	DCAB	
Cc1cc(NC(=O)CN2CCc3ncnc(N(C)C)c3C2)on1	65462950	KCDCSDXBQCOVKC-UHFFFAOYSA-N	316.365	0.836	0	40	DCAB	
O=C(NCCNc1ccc2nnnn2n1)c1ccc(F)cc1F	65566290	COUZBONYZNXRBS-UHFFFAOYSA-N	319.275	0.639	0	40	DCAB	
COC[C@@]1(C)NC(=O)N(CC(=O)Nc2ccc(OC)cc2)C1=O	66084063	WENNLTQJPOATQV-OAHLLOKOSA-N	321.333	0.591	0	40	DCAB	
CCCCn1nnnc1CN1CCO[C@H](Cn2cc(C)cn2)C1	69455592	XZSRWZOICXWSDM-AWEZNQCLSA-N	319.413	0.879	0	40	DCAB	
Cc1ccc(F)c(-n2nnnc2CN2CCC[C@H]2C(N)=O)c1	69483766	UHXHTHQHKRRKCL-NSHDSACASA-N	304.329	0.560	0	40	DCAB	
CCNC(=O)NC(=O)CSc1nnc(N(C)C)n1C(C)C	69564799	HWAYNCTVSJBUAX-UHFFFAOYSA-N	314.415	0.863	0	40	DCAB	
CC(=O)N1CCC[C@@H]1[C@H]1CCCN1C[C@H](O)Cn1cccn1	69810593	PSMHAFQQSNVFJT-ARFHVFGLSA-N	306.410	0.719	0	40	DCAB	
COCCN1CCN(CC(=O)N(C)Cc2ccco2)C[C@@H]1C	70006266	WBNFCZLGIZDWJJ-AWEZNQCLSA-N	309.410	0.891	0	40	DCAB	
NC(=O)NC(=O)[C@@H](c1ccccc1)N1CCC(C(N)=O)CC1	71798129	OKROVJBHJGBOAT-GFCCVEGCSA-N	304.350	0.120	0	40	DCAB	
O=C1NC(=O)[C@H](CC(=O)N2CCC[C@@H]2Cc2cccc(F)c2)N1	71821300	RCARWTYPOHKXJO-OLZOCXBDSA-N	319.336	0.957	0	40	DCAB	
CCN(CC)S(=O)(=O)CCNC(=O)c1cccc2cn[nH]c12	71883478	KZZYTUFXKCJMHS-UHFFFAOYSA-N	324.406	0.964	0	40	DCAB	
O=C(Nc1cc(-n2cnnn2)ccc1Cl)[C@H]1COCCO1	71884149	OKPFEWYDCNWWST-LLVKDONJSA-N	309.713	0.670	0	40	DCAB	
NS(=O)(=O)CCNC(=O)[C@@H]1C[C@@H]1c1cc(F)ccc1F	72304063	GAAARQCKGILZDT-PSASIEDQSA-N	304.318	0.473	0	40	DCAB	
CN1CC[C@H](NC(=O)Nc2ccc(N3CCOCC3)nc2)C1=O	75143721	HXTVESBKVPHRAQ-LBPRGKRZSA-N	319.365	0.270	0	40	DCAB	
COCCCNC(=O)[C@H](C)N1CCN(c2ncccc2F)CC1	84486043	YDAIEURYGFQGEH-ZDUSSCGKSA-N	324.400	0.884	0	40	DCAB	
CCO[C@@H]1C[C@H](N2CCN(C(=O)C(=O)NC3CC3)CC2)C1(C)C	95457044	PBBMIRPCSWACDX-UONOGXRCSA-N	323.437	0.613	0	40	DCAB	
O=C(NC1CCC1)[C@H]1CN(c2ccncn2)C[C@H]2OCC[C@H]21	96041164	ADVXHYJWUZIZFI-MELADBBJSA-N	302.378	0.987	0	40	DCAB	
COCCn1cc2c(n1)[C@@H](CNCc1cnn(C)c1)OCC2	96044294	CZXLNEXQGLMAJX-CQSZACIVSA-N	305.382	0.667	0	40	DCAB	
COCCNC(=O)[C@H]1C[C@@H]2CCN(Cc3cnn(C)c3)C[C@H]2O1	96058180	YLWFKCAQHXZBPW-RRFJBIMHSA-N	322.409	0.162	0	40	DCAB	
CNC(=O)CN1C(=O)CC[C@@]12CCCN(Cc1ccccn1)C2	96071220	NKNSKANXCUTXJS-QGZVFWFLSA-N	316.405	0.785	0	40	DCAB	
c1cn2c(n1)CN(C[C@@H]1CCOC1)C[C@H](Cn1cncn1)C2	96188650	HNRKBGOLJFDGBE-KBPBESRZSA-N	302.382	0.643	0	40	DCAB	
C[C@@H]1CCN(CCCNS(C)(=O)=O)C[C@@H]1n1ccnc1	96489090	IHGDPHGCUMHUCB-OLZOCXBDSA-N	300.428	0.705	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)NCCCN1CCOCC1	104757998	NYRBTEFVZPLAAK-UHFFFAOYSA-N	303.384	0.292	0	40	DCAB	
CN1CCO[C@H](CN(C(=O)[C@H]2CCOC2)c2nccs2)C1	108086863	LMTREDNPAVMVGJ-RYUDHWBXSA-N	311.407	0.843	0	40	DCAB	
Cc1nn(C)cc1C(=O)N1CC[C@H](O)[C@@H](N2CCOCC2)CC1	257212289	CCROILJRJXCHES-GJZGRUSLSA-N	322.409	0.026	0	40	DCAB	
O=C(Cn1cccnc1=O)N[C@@H]1CCCN(c2ccccn2)C1	257232092	GJJZHRSDUYYPOH-CYBMUJFWSA-N	313.361	0.424	0	40	DCAB	
CNc1cc([C@H]2CCCN2CC(=O)N2CCOCC2)nc(C)n1	257244153	IKDHDVANPQBQEL-CQSZACIVSA-N	319.409	0.822	0	40	DCAB	
CNC(=O)[C@]1(C)CN(C(=O)Cn2cnc3ccccc32)CCO1	257263544	LQLAHKBPAPMPCT-INIZCTEOSA-N	316.361	0.400	0	40	DCAB	
O=S(=O)(c1cn[nH]c1)N1CCOC[C@@H](Cc2ccncn2)C1	257333968	YDXVSMXFIAMHBX-NSHDSACASA-N	323.378	0.080	0	40	DCAB	
COC[C@H](NS(=O)(=O)c1ccc(C)c(N(C)C)c1)C(=O)O	548544877	KGWGGWDBHIYKNP-NSHDSACASA-N	316.379	0.439	0	40	DCAB	
O=C(O)c1csc(CCNS(=O)(=O)Cc2ccon2)n1	563082256	XRCHQUXIYNEBHG-UHFFFAOYSA-N	317.348	0.491	0	40	DCAB	
COc1ncnc2c1CCN(C(=O)Cc1nc(C)no1)CC2	585110523	ZJPUSLMMBAVJGS-UHFFFAOYSA-N	303.322	0.347	0	40	DCAB	
COc1ccc(F)cc1C(=O)N(C)[C@@H]1COC[C@@H](OC)[C@H]1O	585287373	ZKCKOXCFRBOAFV-BNOWGMLFSA-N	313.325	0.681	0	40	DCAB	
CO[C@H]1CCN(C(=O)/C=C/CN2CCOCC2)C[C@@]12CCCO2	585290346	VDLMBOMGDBLNMX-FCSRKSAXSA-N	324.421	0.671	0	40	DCAB	
C[C@@]1(O)COC2(CCNCC2)C[C@H]1n1cnc2c(N)ncnc21	616576533	VPUHJUJAGLEUJF-QMTHXVAHSA-N	318.381	0.243	0	40	DCAB	
CC(C)N1CCO[C@H]2CN(C(=O)c3cccc(=O)n3C)C[C@H]21	1565550849	GUTOWIZGBFGSQG-KGLIPLIRSA-N	305.378	0.319	0	40	DCAB	
CO[C@@H]1CCN(C(=O)[C@@H]2[C@H]3COC[C@H]32)[C@H]1Cc1cnn(C)c1	1614937705	ICEJHMSBTFPORG-XPABHHOTSA-N	305.378	0.471	0	40	DCAB	
CCc1cc(N2CCO[C@H](C(=O)N3CCOCC3)C2)ncn1	1889108450	NLGSETVRRGACEC-ZDUSSCGKSA-N	306.366	0.103	0	40	DCAB	
CCn1cc(NC(=O)Cn2cc(Cl)c(C)n2)c(C(N)=O)n1	2778998	XKVOBPYEYQKQIV-UHFFFAOYSA-N	310.745	0.799	0	40	DCAB	
CCCNC(=O)NC(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O	4515250	RTJYWGPGWKYVFQ-MEBBXXQBSA-N	324.381	0.723	0	40	DCAB	
C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1c[nH]c(=O)[nH]c1=O	5375884	WKYHOIBUJUWCEH-MRVPVSSYSA-N	307.331	0.203	0	40	DCAB	
CC(C)CNC(=O)NC(=O)CN1C(=O)c2ccccc2C1=O	6383845	SIZSYUHZCTZCIV-UHFFFAOYSA-N	303.318	0.764	0	40	DCAB	
CC1=C(C(=O)OC(C)C)[C@]2(O)C(=O)c3ccccc3[C@]2(O)N1	13471085	SPEITRFVNOZBRU-JKSUJKDBSA-N	303.314	0.588	0	40	DCAB	
O=C(C[C@H](C(=O)O)N1CCNCC1)Nc1ccc(F)cc1F	22593015	REXNGKNNXOTWFQ-GFCCVEGCSA-N	313.304	0.652	0	40	DCAB	
CN1C(=O)C[C@@H](N(C)Cc2nc3ccccc3c(=O)[nH]2)C1=O	24528421	ZCTPTXGJSQKFKF-LLVKDONJSA-N	300.318	0.112	0	40	DCAB	
CS(=O)(=O)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1	40494335	HXXXVVIXNJTXNS-SNVBAGLBSA-N	319.404	0.547	0	40	DCAB	
CCCCNC(=O)NS(=O)(=O)c1ccc2[nH]c(=O)oc2c1	40538650	VNMZYSIGSUULHH-UHFFFAOYSA-N	313.335	0.909	0	40	DCAB	
C[C@@H](CNC(=O)[C@H]1CCCCN1S(C)(=O)=O)N1CCCC1	42509354	VRERJUWBUUVGIY-QWHCGFSZSA-N	317.455	0.401	0	40	DCAB	
O=C(NC[C@H]([C@@H]1CCOC1)N1CCOCC1)Nc1ccncc1	44967833	FXJYSNDRWBJSAY-UKRRQHHQSA-N	320.393	0.940	0	40	DCAB	
Cc1ccc(CN2CCN(C(=O)C(=O)NC3CC3)CC2)cc1	48007417	NGSPTJDGRJMVSF-UHFFFAOYSA-N	301.390	0.918	0	40	DCAB	
C[C@@H](C(=O)NC[C@@H]1CCCO1)N1CCN(c2nccs2)CC1	54620883	XOLMBBSQYNTWHH-STQMWFEESA-N	324.450	0.949	0	40	DCAB	
CN(CC(N)=O)C(=O)CCC(=O)c1ccc2c(c1)OCCO2	60564379	UUBVXBUECNBSFC-UHFFFAOYSA-N	306.318	0.364	0	40	DCAB	
COc1cccc(CNC(=O)[C@@H](C)NC[C@@H]2CN(C)CCO2)c1	69840892	UXPJTAZZBDUODS-CZUORRHYSA-N	321.421	0.620	0	40	DCAB	
CC1(C)NC(=O)N(CCN2CCC[C@H]2Cn2cccn2)C1=O	69930296	BKJKSTCNTXXJDX-LBPRGKRZSA-N	305.382	0.678	0	40	DCAB	
O=C(c1cccnc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	71793452	OUCBPKVSJWHFEG-CYBMUJFWSA-N	309.391	0.027	0	40	DCAB	
CS(=O)(=O)NCCOC(=O)c1cccc2c1OCCO2	71886046	LOSHOLPLHVBDRJ-UHFFFAOYSA-N	301.320	0.164	0	40	DCAB	
Cc1nc(N)cc([C@H]2CN(C(=O)c3c[nH]nc3C)CCO2)n1	72387808	XQYYLLORJOBLPT-GFCCVEGCSA-N	302.338	0.612	0	40	DCAB	
Cc1ccc(CNC(=O)NC2CCN(CC(N)=O)CC2)n1C	89652236	WCULYBOFPBVGPW-UHFFFAOYSA-N	307.398	0.082	0	40	DCAB	
C[C@H](O)CN1CCC(CN(C)CCCN2CCOCC2)CC1	89895939	TXQOFPRDSNQYAF-INIZCTEOSA-N	313.486	0.733	0	40	DCAB	
C[C@@H](CCn1cncn1)NC(=O)[C@H]1CCCN(C(=O)C2CC2)C1	95408083	BOYJTNNNLLPPRL-JSGCOSHPSA-N	319.409	0.822	0	40	DCAB	
CCOC(=O)[C@@H](CNC(=O)C(C)(CO)CO)Cc1ccccc1	95976468	LFCWGFQVQHJLGC-CQSZACIVSA-N	323.389	0.516	0	40	DCAB	
O=C(c1cc[nH]n1)N1CC[C@]2(C[C@H](Oc3ncccn3)CO2)C1	96072573	FZCMKQKLMFUXQU-NHYWBVRUSA-N	315.333	0.652	0	40	DCAB	
Cc1cccc(C(=O)N2CC[C@H]3[C@H]2CCN3S(C)(=O)=O)n1	96184500	QHYFDVGDIBTWMJ-OLZOCXBDSA-N	309.391	0.638	0	40	DCAB	
CCC(=O)N1CC[C@]2(CCC[C@H](CNS(C)(=O)=O)O2)C1	96208071	RXMIIPKXAQROIJ-DGCLKSJQSA-N	304.412	0.486	0	40	DCAB	
CN(Cc1nc(N)nc(N(C)C)n1)Cc1nccn1C(F)F	96443502	CXCYJNMCABSDGZ-UHFFFAOYSA-N	312.328	0.743	0	40	DCAB	
C[C@H]1CCN(CCCNS(C)(=O)=O)C[C@@H]1n1ccnc1	96489091	IHGDPHGCUMHUCB-STQMWFEESA-N	300.428	0.705	0	40	DCAB	
Cc1cc(C)n(CCC(=O)N[C@@H]2CCc3nnc(C)n3C2)n1	97198995	PEVBQBQEDNBVGF-CYBMUJFWSA-N	302.382	0.921	0	40	DCAB	
Cn1ccnc1C1(O)C[C@@H]2CC[C@@H](C1)N2C(=O)N1CCOCC1	100127627	OJXJCIHOYVALMK-STQMWFEESA-N	320.393	0.687	0	40	DCAB	
O=CN1CCN([C@H]2CC(=O)N(c3ccc(F)c(F)c3)C2=O)CC1	102242022	STXPFFQWWFTSOE-ZDUSSCGKSA-N	323.299	0.371	0	40	DCAB	
O=C(CSc1nc(=O)cc[nH]1)Nc1ccc2[nH]c(=O)[nH]c2c1	107949598	KVZGTIUFOJZXKF-UHFFFAOYSA-N	317.330	0.670	0	40	DCAB	
CN(C[C@H](O)CN1CCOCC1)c1noc(-c2ccccc2)n1	157910813	KWEJWYJEHLTWOQ-AWEZNQCLSA-N	318.377	0.866	0	40	DCAB	
CCS(=O)(=O)N1CC[C@H](Oc2cncc(N(C)C)n2)C1	225407289	PRJGNKHRWVBAMO-JTQLQIEISA-N	300.384	0.345	0	40	DCAB	
O=S(=O)(N1CCOCC1)N1CCCC[C@H]1c1cc[nH]n1	257213294	CGYHCCFSQFLUGL-LBPRGKRZSA-N	300.384	0.514	0	40	DCAB	
Cc1cc([C@H]2CN(C(=O)CN3CCCC3=O)CCO2)ccn1	257219318	DGJXNHJKOPFMKE-CQSZACIVSA-N	303.362	0.912	0	40	DCAB	
CC(=O)NCc1cnc([C@H]2CN(C3CCOCC3)CCO2)[nH]1	257300165	RTECSSUFKSSPHE-CQSZACIVSA-N	308.382	0.598	0	40	DCAB	
O=C(c1cncs1)N1CCO[C@H](c2cc(CCO)[nH]n2)C1	257301122	RXCHDHHYRHZEHD-NSHDSACASA-N	308.363	0.615	0	40	DCAB	
O=C(NCCn1cccn1)[C@H](Cc1ccccc1)n1cnnn1	524733751	NASFYMGXSKIIGJ-AWEZNQCLSA-N	311.349	0.470	0	40	DCAB	
O=C(Cn1cccn1)N1CCC(O)(Cc2ccncc2)CC1	536100051	YDAWWLNKDNMICW-UHFFFAOYSA-N	300.362	0.874	0	40	DCAB	
Cc1cc(O)c(-c2ccc3c(=O)nc4nc[nH]n4c3n2)c(=O)o1	1547212451	UHXYPVPQRZBPGY-UHFFFAOYSA-N	311.257	0.600	0	40	DCAB	
CS(=O)(=O)N1CCO[C@H]2CCN(C(=O)C3(F)CCC3)C[C@@H]21	1565544328	IJRKFVXLICZFJA-QWRGUYRKSA-N	320.386	0.140	0	40	DCAB	
CCN(C)C(=O)c1cnn2c1CN(C(=O)c1cc[nH]n1)CCC2	1565547837	OHKBFHDERPKTDL-UHFFFAOYSA-N	316.365	0.744	0	40	DCAB	
O=C([C@@H]1CN(c2ccncc2Cl)CCO1)N1CCOCC1	1889096178	ATBIAUHWMWVCAD-ZDUSSCGKSA-N	311.769	0.799	0	40	DCAB	
Cn1ccc2c(N3CCN(S(=O)(=O)C4CC4)CC3)ncnc21	1889139337	LAUQNJGMBIQXCS-UHFFFAOYSA-N	321.406	0.583	0	40	DCAB	
O=C(CSc1ncn[nH]1)OCN1C(=O)c2ccccc2C1=O	2490609	PHRLOGFQXISOBS-UHFFFAOYSA-N	318.314	0.694	0	40	DCAB	
Cc1cc(NC(=O)COC(=O)Cn2c(C)csc2=O)no1	7985833	PKBDKNONUVEJOS-UHFFFAOYSA-N	311.319	0.697	0	40	DCAB	
COCCNC(=O)Cn1nc2c(C)cc3ccccc3n2c1=O	12183532	YMJXFPHCHGQGFT-UHFFFAOYSA-N	314.345	0.720	0	40	DCAB	
c1cc(-c2nn3c(-c4cnccn4)nnc3s2)c2nnnn2c1	12428612	VZMSIBJYWDIYAE-UHFFFAOYSA-N	322.317	0.748	0	40	DCAB	
CC(C)NC(=O)CNC(=O)C(=O)Nc1ccc2nsnc2c1	13690818	ZAFDXWRABNYORS-UHFFFAOYSA-N	321.362	0.271	0	40	DCAB	
C[C@H](Sc1nncs1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1	14139872	DYZHQVAGMMBXQK-YUMQZZPRSA-N	321.449	0.664	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc(N2C[C@H](C(=O)O)CC2=O)cc1	17087051	LEHADNOAODUGMN-SECBINFHSA-N	312.347	0.374	0	40	DCAB	
C[C@@H](Nc1cccc(OCC(N)=O)c1)C(=O)N1CCOCC1	28354364	MFORNTMHELEOFX-LLVKDONJSA-N	307.350	0.210	0	40	DCAB	
Cn1c(=O)c2ccccc2n2c(CN3CCC[C@H](O)C3)nnc12	32747168	MHYLBCOQCPYYPQ-NSHDSACASA-N	313.361	0.538	0	40	DCAB	
CCONC(=O)CN1C(=O)N[C@](CC)(c2ccccc2)C1=O	32848294	IFHMNKIZFFSXBM-OAHLLOKOSA-N	305.334	0.911	0	40	DCAB	
Cc1ccc(C)c(OCC(=O)NC2CCN(CC(N)=O)CC2)c1	32908382	FXPPCSHIJMVUOQ-UHFFFAOYSA-N	319.405	0.748	0	40	DCAB	
Cc1noc(C)c1CN(C)CC(=O)N[C@H]1CCS(=O)(=O)C1	42132806	YKLCRBCECYLADD-NSHDSACASA-N	315.395	0.027	0	40	DCAB	
Cc1noc(C2CCN(CC(=O)NC[C@@H]3CCCO3)CC2)n1	54347541	CTGNOXJYYCHJCK-ZDUSSCGKSA-N	308.382	0.853	0	40	DCAB	
CS(=O)(=O)c1nnc(NC(=O)[C@H]2C[C@@H]2c2ccccc2)[nH]1	69513154	UGLQUNRRGYXODT-ZJUUUORDSA-N	306.347	0.950	0	40	DCAB	
O=C(CCN1CCO[C@H](Cn2cncn2)C1)NC1CCCC1	71876602	AZMZPZMPLKPQPZ-AWEZNQCLSA-N	307.398	0.428	0	40	DCAB	
CO[C@@H](C)C(=O)N1CCN([C@@H](C)C(=O)NC2CCCC2)CC1	75127517	ACZKOELAEQMFCX-STQMWFEESA-N	311.426	0.613	0	40	DCAB	
Cc1nnc(C2CCN(C(=O)c3ccc(=O)n(C)n3)CC2)s1	75149276	LJAOHWZDZQUDAI-UHFFFAOYSA-N	319.390	0.960	0	40	DCAB	
O=C1CCSC[C@@H](C(=O)NCc2ccc3c(c2)OCO3)N1	75171136	STFIZTPBJYWJGD-JTQLQIEISA-N	308.359	0.653	0	40	DCAB	
Cn1c(=O)n(CC(=O)N[C@H]2CCC[C@H]2C(N)=O)c2ccccc21	76042450	SUQQTYQBXNKETP-MNOVXSKESA-N	316.361	0.110	0	40	DCAB	
O=C1CC[C@@H](CNS(=O)(=O)N2CCC[C@H]2c2ccco2)N1	78880941	HSJPSXLRBADZRG-QWRGUYRKSA-N	313.379	0.530	0	40	DCAB	
Cn1c(=O)[nH]c2cc(C(=O)N3CC[S@](=O)C(C)(C)C3)ccc21	88292766	BNMAWEMPJDFFCX-JOCHJYFZSA-N	321.402	0.850	0	40	DCAB	
CN1CCN(CCN[C@@H]2CCN(C(=O)OC(C)(C)C)C2)CC1	89223469	ANWKSWYCGFELGW-CQSZACIVSA-N	312.458	0.833	0	40	DCAB	
O=C(CC1CC1)N1C[C@H]2OCC(=O)N(Cc3ccncc3)[C@@H]2C1	96081629	AHFBLKRPPUCZEH-HUUCEWRRSA-N	315.373	0.820	0	40	DCAB	
Cn1cc(S(=O)(=O)N2CCC3(CC2)OCCS3)cn1	96120483	DCIDACPLEVWYSC-UHFFFAOYSA-N	303.409	0.664	0	40	DCAB	
O=C(NC1CC1)N1CCc2ncc(CN3CCOCC3)n2CC1	96196922	RGFZJWOJUJKVQG-UHFFFAOYSA-N	319.409	0.445	0	40	DCAB	
CC(C)c1nc(N(C)C)nc(N2CCN(CCCO)CC2)n1	96488999	BNPWTSRGEIJCCC-UHFFFAOYSA-N	308.430	0.565	0	40	DCAB	
Cc1nc(C)c(CCC(=O)N(C)C[C@H]2CCN(C)C2)c(=O)[nH]1	104499358	QYMJUMVXGUWQNE-ZDUSSCGKSA-N	306.410	0.729	0	40	DCAB	
C[C@H]1CCCN([C@H](C)CNS(=O)(=O)N2CCOCC2)C1	106072681	XVIYCIQMWXWQAD-QWHCGFSZSA-N	305.444	0.273	0	40	DCAB	
CC[C@@H]1CN(CC(=O)Nc2cc(C)nn2C)CCN1C[C@H](C)O	106868216	IMJJBLQJFNYULN-UONOGXRCSA-N	323.441	0.444	0	40	DCAB	
O=CNC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1	209720582	BWEPHOKPIKTSCJ-ZDUSSCGKSA-N	319.317	0.121	0	40	DCAB	
COc1ccc(O[C@H]2CCN(C(=O)c3ccc(=O)[nH]c3)C2)nn1	225433132	MUFYBMDSNPXTNO-NSHDSACASA-N	316.317	0.467	0	40	DCAB	
COc1ccccc1OCc1cn(CC(=O)NCCCO)nn1	227160813	QLCCFCAKZIEGAT-UHFFFAOYSA-N	320.349	0.364	0	40	DCAB	
O=C(Cn1ncccc1=O)N[C@@H](Cn1nccn1)c1ccccc1	245130843	VAHYBGZGQLFVRH-AWEZNQCLSA-N	324.344	0.393	0	40	DCAB	
COCC(=O)N1CC2(C1)OCC[C@@H]2COCc1ccncc1	247870552	ZFBROPKJZHVXMG-CQSZACIVSA-N	306.362	0.862	0	40	DCAB	
COC[C@H]1CCS(=O)(=O)C12CN(Cc1cc(C)on1)C2	247907859	KMYZJNYMPXOOCT-LLVKDONJSA-N	300.380	0.619	0	40	DCAB	
COCCNS(=O)(=O)c1ccc2c(c1)O[C@@H](C)C(=O)N2	252485688	HBRHSLGGBZUBRN-QMMMGPOBSA-N	300.336	0.331	0	40	DCAB	
CNC(=O)[C@H]1CN(C(=O)CCCc2ccc(F)cc2)CCN1	257210506	BUYFPMYOWQEXII-CQSZACIVSA-N	307.369	0.695	0	40	DCAB	
CC(C)c1nnc(CCC(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)o1	257210608	BVIRTBAPQUDNAY-CHWSQXEVSA-N	322.409	0.793	0	40	DCAB	
COc1cccc(S(=O)(=O)N2CC[C@@](O)(CN(C)C)C2)c1	257276431	NTSVOLFVRSPDEO-CQSZACIVSA-N	314.407	0.382	0	40	DCAB	
Cn1cncc1CN1CC[C@@H](c2[nH]ncc2S(C)(=O)=O)C1	257292552	QMBHFCADHDHHOE-SNVBAGLBSA-N	309.395	0.536	0	40	DCAB	
O=C(CN1CCCC1)N1CCO[C@H](CCc2cc(O)ncn2)C1	257314980	UZKBSXDJTFNSKB-CQSZACIVSA-N	320.393	0.438	0	40	DCAB	
COc1cc(N2CCN(c3ncnc4nc[nH]c34)CC2)ncn1	302165922	RHEOBCFIKAFKGJ-UHFFFAOYSA-N	312.337	0.478	0	40	DCAB	
CC(C)C(=O)N1Cc2ccnn2[C@@H](CC(=O)N2CCOCC2)C1	575406863	WGGLLFVNCFUNJE-AWEZNQCLSA-N	320.393	0.671	0	40	DCAB	
COCCc1cnc2n1CCN(C(=O)Cc1ccn(C)n1)[C@H]2C	585098275	SUWSOXIOCGPMIW-LBPRGKRZSA-N	317.393	0.951	0	40	DCAB	
COC[C@@]1(CC(=O)NCc2nccn2C)CCCN1C(C)=O	585280297	DRCKJEGPZFCXRR-HNNXBMFYSA-N	308.382	0.454	0	40	DCAB	
O=C(NC1CC1)[C@H]1CN(CC(=O)N2CCCCCC2)CCO1	2298052387	HLFLUFCKRJGJJC-CQSZACIVSA-N	309.410	0.368	0	40	DCAB	
COC(=O)[C@H]1CCCN1C(=O)[C@@H]1CSC(C)(C)N1C=O	1761409	NEFIMXLPXAXKDO-ZJUUUORDSA-N	300.380	0.460	0	40	DCAB	
Nc1nc(SCC(=O)NC(=O)NCc2ccccc2)n[nH]1	2660600	SVRYNNDYXBNWBH-UHFFFAOYSA-N	306.351	0.505	0	40	DCAB	
Cc1cc(C)cc(C(=O)NCC(=O)N2CCC(C(N)=O)CC2)c1	3310004	QMCWJMKTRNHVSV-UHFFFAOYSA-N	317.389	0.757	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)O)c1	3394204	LPWUQSGBMUBVDX-UHFFFAOYSA-N	314.363	0.472	0	40	DCAB	
Nc1sc2c(c1C(=O)N[C@H]1CCS(=O)(=O)C1)CCC2	4400198	VSYWXZHKEIDEDF-ZETCQYMHSA-N	300.405	0.736	0	40	DCAB	
O=C(O)CNC(=O)[C@@H]1CCC(=O)N1[C@@H]1OC(=O)c2ccccc21	6624491	KOMGSELVNUOCFF-IINYFYTJSA-N	318.285	0.047	0	40	DCAB	biogenic
Cc1ccc([C@@H]2NC(=O)N(C)C3=C2C(=O)N(CCO)C3)cc1	12389884	SIYACRHINBIACZ-AWEZNQCLSA-N	301.346	0.780	0	40	DCAB	
C[C@@H]1CCCN(C(=O)Cn2nnn(-c3cccs3)c2=O)C1	14075990	QHJWQWZYRBICBL-SNVBAGLBSA-N	307.379	0.749	0	40	DCAB	
Cc1ccc(-n2ncc3c2N(CC(N)=O)C(=O)N2CCN=C32)cc1	19213379	HMMZSEGZQRQARY-UHFFFAOYSA-N	324.344	0.668	0	40	DCAB	
Cn1cccc1C(=O)N1CCC[C@H](Cn2cc(CO)nn2)C1	20996670	PHOKLYPFBSTPOW-LBPRGKRZSA-N	303.366	0.661	0	40	DCAB	
O=S1(=O)C[C@@H](N[C@H]2CCN(Cc3ccccc3)C2)[C@@H](O)C1	22787024	NZYRXLCDZBUGLI-ZNMIVQPWSA-N	310.419	0.008	0	40	DCAB	
CC(C)Cc1noc(CN2CCN(S(C)(=O)=O)CC2)n1	22845869	BVDWKBXXKNZXHM-UHFFFAOYSA-N	302.400	0.345	0	40	DCAB	
CC(C)Cc1n[nH]c(NC(=O)NC[C@@H]2CCS(=O)(=O)C2)n1	23543939	OXHUWVHUORXDIM-VIFPVBQESA-N	315.399	0.559	0	40	DCAB	
O=C(NC1CC1)[C@@H]1CCCN1S(=O)(=O)N1CCCCC1	28325109	OYAUYTYDXFXDFT-LBPRGKRZSA-N	301.412	0.460	0	40	DCAB	
CSCC[C@H](N)C(=O)N1CCN(c2nccs2)CC1	40458247	PDNXWUYPXFFTLZ-JTQLQIEISA-N	300.453	0.872	0	40	DCAB	
O=C(Cc1ccc2c(c1)OCCO2)N[C@H]1CCCCNC1=O	40522157	HQBUHOPYDYNGEF-LBPRGKRZSA-N	304.346	0.785	0	40	DCAB	
C[C@H](Cc1ccco1)NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1	44912976	KACMPWGZGLOGFX-VXGBXAGGSA-N	314.407	0.998	0	40	DCAB	
CCN1CCN(C(=O)c2cccc(S(=O)(=O)NC)c2)CC1	46465569	RBYQFNWKVVXTOF-UHFFFAOYSA-N	311.407	0.372	0	40	DCAB	
NC(=O)C1CCN(CC(=O)N[C@H]2CCOc3ccccc32)CC1	48234309	GWAPEMRQAUZNME-AWEZNQCLSA-N	317.389	0.824	0	40	DCAB	
O=c1n(CCOc2ccc(-n3cnnn3)cc2)nc2ccccn12	58130606	KHTVODDDVONWKO-UHFFFAOYSA-N	323.316	0.551	0	40	DCAB	
O=C(NCc1cc[nH]n1)C(=O)Nc1ccn(-c2ccccc2)n1	58193565	AXPXPLJRXFAPJR-UHFFFAOYSA-N	310.317	0.850	0	40	DCAB	
NC(=O)[C@H](CNC(=O)[C@@H]1COCCO1)Cc1ccc(F)cc1	71826877	WZMLTIQPOKUBPK-AAEUAGOBSA-N	310.325	0.001	0	40	DCAB	
O=C(CN1[C@H]2CC[C@@H]1CC(O)(c1ccco1)C2)N1CCOCC1	72334585	CATFUYOYOMBTQI-VMZNBEPHSA-N	320.389	0.953	0	40	DCAB	
CNC(=O)c1cnn([C@@H]2CCN(C(=O)c3ccn(C)n3)C2)c1	72351079	BSDVMOOAPKKOIX-LLVKDONJSA-N	302.338	0.063	0	40	DCAB	
CNc1ccc([C@H]2CN(S(=O)(=O)c3cn[nH]c3)CCO2)nc1	72388134	PIWROVLQDSZONT-CYBMUJFWSA-N	323.378	0.609	0	40	DCAB	
C[C@@H]1CN(C(=O)[C@@H]2CC(=O)N(CC(F)(F)F)C2)C[C@@H]1N(C)C	76050472	NMJIPBLNHQYBOE-MXWKQRLJSA-N	321.343	0.806	0	40	DCAB	
COC(=O)c1ccc(NC(=O)C(=O)NCC[C@@H](O)C2CC2)cc1	77108445	GNDKVHCTDYPSTA-CYBMUJFWSA-N	320.345	0.689	0	40	DCAB	
Cn1cc(NC(=O)N2CCN(CC3CCOCC3)CC2)cn1	77185481	QQOAMIAUFLXTSL-UHFFFAOYSA-N	307.398	0.996	0	40	DCAB	
CN(CCN1C(=O)CNC1=O)Cc1nc2ccccc2n1C	83243198	LIYVUWRBDWNIBR-UHFFFAOYSA-N	301.350	0.557	0	40	DCAB	
C[C@@H](NC(=O)c1n[nH]c2ccccc12)C(=O)N[C@H]1CCOC1	83967099	DPJPLGBZCWXPTO-ZJUUUORDSA-N	302.334	0.586	0	40	DCAB	
COC(=O)[C@@H]1CCCC[C@]1(C)NCCCNS(C)(=O)=O	89919303	ILNYIEBUZQTOQJ-AAEUAGOBSA-N	306.428	0.637	0	40	DCAB	
CC(=O)NCC(=O)N1Cc2nccn2C[C@H](CN2CCCC2)C1	96188392	KVYHIPJODYOHDS-AWEZNQCLSA-N	319.409	0.073	0	40	DCAB	
Cc1cc(O)cc(=O)n1CC(=O)NCc1ccc2c(c1)OCO2	96223827	VACXLZIFJHECQW-UHFFFAOYSA-N	316.313	0.907	0	40	DCAB	
COCCN1C(=O)C[C@@H]2[C@H]1CCN2C(=O)c1ccc(C)nc1	96245771	XVHGFJXWHIMVJP-ZIAGYGMSSA-N	303.362	0.852	0	40	DCAB	
CCc1nnsc1C(=O)N[C@H]1CCc2nnc(CC)n2C1	97198162	PKSAJSPTFLSLIK-QMMMGPOBSA-N	306.395	0.999	0	40	DCAB	
CN(C(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2)[C@@H]1CCS(=O)(=O)C1	100838735	XGVURVQFZYSRLN-HGCLJGPKSA-N	313.375	0.155	0	40	DCAB	
CNC(=O)NC(=O)[C@@H](C)OC(=O)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2	102773247	KVBKENKTSXXSDH-XXWQURDFSA-N	324.377	0.705	0	40	DCAB	
C1CN(C[C@@H]2CC[C@]3(COCCN(CC4CC4)C3)O2)CCO1	107739705	IFRHBCQUXJFFCV-IRXDYDNUSA-N	310.438	0.979	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CO[C@@H]2CN(Cc3cccnc3)C[C@@H]21	247531180	OUBGQSGUZQRSNK-MGPQQGTHSA-N	311.407	0.078	0	40	DCAB	
Cc1cn[nH]c1C[C@H]1CCCN(C(=O)c2ccc(=O)[nH]n2)C1	257216752	CVXPDDBTXUSUGF-LLVKDONJSA-N	301.350	0.896	0	40	DCAB	
Cc1c[nH]c([C@@H]2CCCN2C(=O)CN2C(=O)NC(C)(C)C2=O)n1	257222745	DUNWPOWJURFUBR-JTQLQIEISA-N	319.365	0.712	0	40	DCAB	
COc1cccc(O[C@@H]2C[C@@H](NC(=O)C(C)C)[C@H](O)[C@H]2O)c1	257313765	UUANMOIMYDKBDT-KBXIAJHMSA-N	309.362	0.709	0	40	DCAB	
CN1CCN(C(=O)CCCc2ccc(F)cc2)C[C@H]1C(N)=O	257336911	YQNQBMXFRGUPME-AWEZNQCLSA-N	307.369	0.776	0	40	DCAB	
CC(C)(C(=O)O)C(=O)Nc1ccc(CNS(C)(=O)=O)cc1	567971062	XLSWTQPHLPJZDW-UHFFFAOYSA-N	314.363	0.785	0	40	DCAB	
Cc1noc(C)c1C(=O)N1C[C@H](C(=O)NC2CC2)[C@H]2OCC[C@@H]21	585109118	ADARASCTWDPPQA-SGMGOOAPSA-N	319.361	0.800	0	40	DCAB	
C/C=C/C(=O)N1CCC(N2CC(=O)N(CCOC)C2=O)CC1	824411980	XYHHMQAQNJZWIJ-ONEGZZNKSA-N	309.366	0.464	0	40	DCAB	
CC(=O)N(C)Cc1nnc2n1CCCN(C(=O)C1(F)CCC1)C2	1565546458	BUVKDQSETNZWFN-UHFFFAOYSA-N	323.372	0.881	0	40	DCAB	
CNC(=O)C[C@@H]1CN(Cc2cnc(OC)nc2)CC[C@H]1OC	1615144254	KWIWSHQHBUFQGY-CHWSQXEVSA-N	308.382	0.458	0	40	DCAB	
Cc1nc(CN2CCO[C@@H](C(=O)N3CCOCC3)C2)cs1	1889099055	GLVJXTKSBGIIEN-CYBMUJFWSA-N	311.407	0.511	0	40	DCAB	
Cc1ccc(CC(=O)N2CC[C@@H]3OCC(=O)N(C)C[C@H]3C2)nc1	2037985795	WNBGOCXTSJVUDH-ZFWWWQNUSA-N	317.389	0.638	0	40	DCAB	
NC(=O)C[C@@H](Nc1ncc2c(n1)-c1ccccc1OC2)C(=O)O	1651213	YWIIMIOORXJSDO-SNVBAGLBSA-N	314.301	0.777	0	40	DCAB	
Cc1ccc(S(=O)(=O)n2nc(N(C)C)nc2N(C)C)cc1	3104977	ROUHTCVLRZDSSQ-UHFFFAOYSA-N	309.395	0.956	0	40	DCAB	
O=C(O)CCCNC(=O)CCCCC(=O)NCCCC(=O)O	3843082	NHUOVGCDWFKXOD-UHFFFAOYSA-N	316.354	0.509	0	40	DCAB	biogenic
COCCNC(=O)[C@@H]1CCC(=O)N1[C@@H]1OC(=O)c2ccccc21	4045913	IUYZOULOQGLPIH-SWLSCSKDSA-N	318.329	0.609	0	40	DCAB	biogenic
C[C@@H](NC(=O)CN1C[C@H](C(N)=O)Oc2ccccc21)C1CC1	8780463	ACICUENWHBNYEC-QMTHXVAHSA-N	303.362	0.654	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1cc(-c2ccccc2)[nH]n1	17637928	RJVMLSLDEAFJDF-LLVKDONJSA-N	305.359	0.994	0	40	DCAB	
COc1ccc(C)cc1S(=O)(=O)NCCN1CCOCC1	20065250	WJVDUTPFILODHK-UHFFFAOYSA-N	314.407	0.614	0	40	DCAB	
O[C@@H](CN1CCN(C[C@H](O)C(F)(F)F)CC1)C(F)(F)F	20218997	RKHWNUJKWCLCQP-YUMQZZPRSA-N	310.238	0.450	0	40	DCAB	
CCn1cc(CNC(=O)c2cnc3sccn3c2=O)cn1	28233186	DGHKYCNPURESMZ-UHFFFAOYSA-N	303.347	0.902	0	40	DCAB	
CS(=O)(=O)N[C@H]1CCCN(C(=O)c2cc(C3CC3)[nH]n2)C1	29201454	DAZAXQHFINJUNW-JTQLQIEISA-N	312.395	0.441	0	40	DCAB	
CC(=O)c1ccccc1NCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1	29980392	LWKPOHJDUCPYED-GFCCVEGCSA-N	324.402	0.947	0	40	DCAB	
Cc1cc(C)n2ncc(C(=O)N[C@@H]3CCS(=O)(=O)C3)c2n1	40498442	HJVYEAUSTUFFBL-SNVBAGLBSA-N	308.363	0.263	0	40	DCAB	
COCCOc1ccc(NC(=O)C2=NN(C)C(=O)CC2)cn1	40512044	VHFRACMTTIGMBY-UHFFFAOYSA-N	306.322	0.654	0	40	DCAB	
COCCn1nc(C(=O)N2CCOc3ccccc32)ccc1=O	40516655	LLWFKNUAZPSRAD-UHFFFAOYSA-N	315.329	0.929	0	40	DCAB	
Cc1csc(=O)n1CCC(=O)NC[C@H](C)N1CCOCC1	44912755	UISCFSROFOHFKU-NSHDSACASA-N	313.423	0.445	0	40	DCAB	
CC(=O)N(C)CC(=O)NCc1ccnc(N2CCOCC2)c1	46213649	JMEOBRWJZRORGA-UHFFFAOYSA-N	306.366	0.013	0	40	DCAB	
NC(=O)NC[C@@H]1CCCN(Cc2cc(=O)n3ccsc3n2)C1	48287353	NTFYPZLVLLWUJK-JTQLQIEISA-N	321.406	0.636	0	40	DCAB	
Cc1nc(N2CCN[C@H](C(N)=O)C2)c2c3c(sc2n1)CCC3	57386252	NZARCBNYUMXPOP-JTQLQIEISA-N	317.418	0.752	0	40	DCAB	
O=C(N[C@H]1CCCCNC1=O)c1ccc(N2CCOCC2)cc1	58150167	OKECYNISGAWFCV-HNNXBMFYSA-N	317.389	0.922	0	40	DCAB	
CC(C)N(CC(N)=O)Cc1nc2cc(F)ccc2n(C)c1=O	65479580	FUHOHORKEZLTIT-UHFFFAOYSA-N	306.341	0.768	0	40	DCAB	
Cc1cccc(NC(=O)CN(C)[C@@H](C)C(=O)N2CCOCC2)n1	65605264	KLSRRDNCLMVVLQ-ZDUSSCGKSA-N	320.393	0.508	0	40	DCAB	
O=S(=O)(CCN[C@H]1CCc2ncnn2C1)c1ccccc1	69745043	CPWBRFLQKJHUMI-LBPRGKRZSA-N	306.391	0.656	0	40	DCAB	
Cc1nc2n(n1)C[C@@H](NCc1nnnn1-c1ccccc1)CC2	69874418	FPYFRKXICPEAKP-LBPRGKRZSA-N	310.365	0.667	0	40	DCAB	
O=C(CN1CCO[C@@H](Cn2cncn2)C1)NCc1cccs1	70006220	KEKMIKDCTLMDAC-GFCCVEGCSA-N	321.406	0.357	0	40	DCAB	
Cc1nc(CN2CCCN(C[C@H](O)Cn3cccn3)CC2)no1	71877591	GCIWCJOLLGIFHA-AWEZNQCLSA-N	320.397	0.143	0	40	DCAB	
Cc1n[nH]c(C)c1NC(=O)CN1CCO[C@@H](Cn2cccn2)C1	72267578	XLDRFGOWLGNXCV-CYBMUJFWSA-N	318.381	0.563	0	40	DCAB	
COC(=O)[C@@H](C)N1CCN(Cc2nccn2C(F)F)CC1	78970580	VKRKFZXFZMVPBP-SNVBAGLBSA-N	302.325	0.957	0	40	DCAB	
NC(=O)COCCNS(=O)(=O)c1ccc(F)cc1Cl	84344213	JBZLEWKGISWOPK-UHFFFAOYSA-N	310.734	0.259	0	40	DCAB	
O=C([C@H]1COC[C@H]2CN(Cc3cccnc3)C[C@H]21)N1CCCO1	96040803	PEHUHOJMVQTNBU-OAGGEKHMSA-N	317.389	0.940	0	40	DCAB	
O=C([C@@H]1CCO[C@@H]2CCN(c3ncccn3)C[C@@H]21)N1CCCO1	96043530	ULEQMLMLTXDQJC-MGPQQGTHSA-N	318.377	0.872	0	40	DCAB	
CN(C)CC(=O)N1C[C@H](Oc2cccnc2)[C@H]2OCCC[C@H]21	96100060	XSZXODWVKGURBH-YCPHGPKFSA-N	305.378	0.780	0	40	DCAB	
O=C1NCCO[C@H]2CN(C(=O)Cc3ccccc3F)CC[C@@H]12	96208826	NZBGXYTYMSLNLS-OCCSQVGLSA-N	306.337	0.732	0	40	DCAB	
COCCN1CC[C@@]2(CCCN(C(=O)c3ccnn3C)C2)C1=O	96223946	CPLMQYMQOVGABL-MRXNPFEDSA-N	320.393	0.521	0	40	DCAB	
COC(=O)c1ccc([C@@H]2C=C(C(=O)O)Nc3nnnn32)cc1	101675131	FXDUNRNYHQWTKA-JTQLQIEISA-N	301.262	0.443	0	40	DCAB	
COC(=O)N1CCC[C@H](NC(=O)N[C@H]2CCN(C(C)C)C2)C1	106763324	MFINMSJDDOZXDT-STQMWFEESA-N	312.414	0.999	0	40	DCAB	
C[C@H](O)CN1CCN(C[C@@H](O)COCc2ccco2)C[C@H]1C	106869168	QYAHEFNWCDMCHN-QLFBSQMISA-N	312.410	0.544	0	40	DCAB	
CN(C)CC(=O)N1CC2(C1)OCC[C@@H]2COc1ccccn1	247954759	CQVLCDZGPLNBFL-CYBMUJFWSA-N	305.378	0.640	0	40	DCAB	
Cc1cncc([C@H]2CCCN2S(=O)(=O)N2CCOCC2)n1	257256022	KJTUGRHTPCJAMC-CYBMUJFWSA-N	312.395	0.499	0	40	DCAB	
CN1CCN(C(=O)CN2C(=O)CNC2=O)C[C@@H]1c1ccccc1	257280359	OKNLSVWPOPRZIU-CYBMUJFWSA-N	316.361	0.054	0	40	DCAB	
CO[C@@H]1CCC[C@@H](N(C)S(=O)(=O)c2cn(C)nc2C)[C@H]1O	257338548	YXXDUJWFTNLTAR-NQBHXWOUSA-N	317.411	0.277	0	40	DCAB	
CN1CCN(Cc2cnc3n2CC2(CCN(C)CC2)OC3)CC1	306130269	JAOXSQGGZZELSR-UHFFFAOYSA-N	319.453	0.625	0	40	DCAB	
COc1cc(C[C@@H](NS(C)(=O)=O)C(=O)O)cc(OC)c1	547872772	PIPBATNWFPUXLR-LLVKDONJSA-N	303.336	0.249	0	40	DCAB	
Cc1cc(S(=O)(=O)N[C@@H](C(=O)O)[C@@H]2CCOC2)ccc1F	547876895	FWIADINMYFZUOA-BXKDBHETSA-N	317.338	0.902	0	40	DCAB	
Cc1cncc(CN2CCO[C@]3(CO[C@@H](C(=O)N(C)C)C3)C2)n1	1565541956	YXMODEWDKILQMC-ZBFHGGJFSA-N	320.393	0.233	0	40	DCAB	
Cn1cnc(C(=O)N2CCO[C@@H]3[C@@H](Cn4cccn4)CC[C@H]32)n1	1565542126	SQVIENRFYGHUJQ-JHJVBQTASA-N	316.365	0.331	0	40	DCAB	
COCCn1ncc2c1COC[C@@H]2CNC(=O)[C@@H]1CCOC1	2055759430	YTVCZPODVPBIQX-NEPJUHHUSA-N	309.366	0.296	0	40	DCAB	
OC[C@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@H]1O	1319834	XHSQDZXAVJRBMX-WRWGMCAJSA-N	319.144	0.955	0	40	DCAB	in-vitro
COCCNC(=O)NC(=O)N(C1CCCCC1)S(C)(=O)=O	3214990	GONRVLUZBIPSSR-UHFFFAOYSA-N	321.399	0.646	0	40	DCAB	
CC(=O)N1CCC[C@H](C(=O)NCc2c(C)cc(C)[nH]c2=O)C1	7118697	WOESONHKAAOGQP-ZDUSSCGKSA-N	305.378	0.866	0	40	DCAB	
CS(=O)(=O)N1CCN(c2ccc(-c3ccncc3)nn2)CC1	12443451	FPIRLFFSCFVADP-UHFFFAOYSA-N	319.390	0.620	0	40	DCAB	
O=C(O)[C@H]1C2CCC(CC2)[C@@H]1C(=O)NCCN1CCOCC1	13320520	PGLQBYMUSHKMEA-HOAMVYINSA-N	310.394	0.572	0	40	DCAB	
O=C1NCCCC[C@H]1N[C@H]1CC(=O)N(c2ccccc2)C1=O	19889926	QRLYMGHWKKAQIU-OLZOCXBDSA-N	301.346	0.577	0	40	DCAB	
O=C(O)[C@H](Cc1c[nH]cn1)NS(=O)(=O)c1cccs1	21540556	PPNNXOUWDNEFPS-QMMMGPOBSA-N	301.349	0.445	0	40	DCAB	
COc1cccc(NC(=O)C[C@@H](C(=O)O)N2CCNCC2)c1	22592927	YIUIMDODAWJJQR-ZDUSSCGKSA-N	307.350	0.382	0	40	DCAB	
CCN1C(=O)C[C@H](N2CCN(c3ccc(O)cc3)CC2)C1=O	28740758	CISBHSPZJXVBSQ-AWEZNQCLSA-N	303.362	0.662	0	40	DCAB	
Cc1ccc(S(=O)(=O)N(C)C[C@@H](O)CNC(C)C)cc1	31903754	CRQULWQERGQJDX-ZDUSSCGKSA-N	300.424	0.974	0	40	DCAB	
CNC(=O)NC(=O)CN1c2ccccc2[C@H](C(N)=O)C[C@@H]1C	40068530	VXBHVNOGOZAKCH-GXSJLCMTSA-N	304.350	0.310	0	40	DCAB	
O=S(=O)(NCCOc1cccc(F)c1)N1CCOCC1	44936099	WCRVPXQOWLGUND-UHFFFAOYSA-N	304.343	0.371	0	40	DCAB	
C[C@H](CNC(=O)[C@@H](C)S(C)(=O)=O)N1CCc2ccccc21	44952183	SBHIWGXQICCJPH-VXGBXAGGSA-N	310.419	0.987	0	40	DCAB	
O=C(NC[C@H]1CCS(=O)(=O)C1)NC[C@H]1Cc2ccccc2O1	48313589	GVOKITPAHBEVKO-DGCLKSJQSA-N	324.402	0.724	0	40	DCAB	
CNC(=O)c1ccc(S(=O)(=O)N(C)Cc2cnn(C)c2)cc1	48332067	QSVZRANHAVHKFF-UHFFFAOYSA-N	322.390	0.600	0	40	DCAB	
Cn1ncc2c(N3CCC(C(=O)NC4CC4)CC3)ncnc21	54837564	YAAXHFPUSGRUIE-UHFFFAOYSA-N	300.366	0.858	0	40	DCAB	
O=C1NCCCC[C@@H]1NC(=O)[C@@H]1CC(c2ccccc2)=NO1	56978689	ZJYSXWLUHRLNQB-JSGCOSHPSA-N	301.346	0.965	0	40	DCAB	
CN(C1CCCCC1)S(=O)(=O)N1CCS(=O)(=O)CC1	57875758	UUOJFLWOUDDAAB-UHFFFAOYSA-N	310.441	0.226	0	40	DCAB	
C[C@@H]1CN(C[C@H](O)CN2CCc3c(ncn3C)C2)C[C@@H](C)O1	69443461	HKACZSQHNXZJHZ-MGPQQGTHSA-N	308.426	0.248	0	40	DCAB	
Cn1ccnc1CN1CCN(Cc2cccc(C(N)=O)c2)CC1	69455523	UEPGXIWIQOBVDZ-UHFFFAOYSA-N	313.405	0.837	0	40	DCAB	
Cc1ccccc1C[C@H](C)NC(=O)CN1CCN(CCO)CC1	69772127	OYUSOVICLSFAJL-INIZCTEOSA-N	319.449	0.652	0	40	DCAB	
CCNC(=O)N1CCN(C(=O)CCOCC(F)(F)F)CC1	69816952	LYULMWXXKZJQAS-UHFFFAOYSA-N	311.304	0.829	0	40	DCAB	
C[C@@H](CNC(=O)Nc1ccn(CC(F)F)n1)N1CCOCC1	72313319	NDMWUTWJTPUYRJ-JTQLQIEISA-N	317.340	0.990	0	40	DCAB	
COCCC(=O)N1CCCC[C@@H]1c1nnc2n1CCN(C)C2	72344098	FMEFHCAEGGRQMT-GFCCVEGCSA-N	307.398	0.814	0	40	DCAB	
Cc1cc(C(=O)N2CCN(C)CC2)nc([C@@H]2CCCN(C)C2)n1	72369288	UNWZJXZAUXSEJC-CQSZACIVSA-N	317.437	0.982	0	40	DCAB	
C[C@]1(C(N)=O)CN(C(=O)Cn2ccc(C(F)(F)F)n2)CCO1	72379923	WSTYLGSCFDEJFQ-LLVKDONJSA-N	320.271	0.005	0	40	DCAB	
O=C(CN1CCC[C@H]1c1noc(C2CC2)n1)N1CCOCC1	76047645	DJSSQKGNQWBYPM-LBPRGKRZSA-N	306.366	0.943	0	40	DCAB	
O=C(C[C@H]1C=CCC1)NCCS(=O)(=O)N1CCSCC1	78618934	FUVITYUDAZNTCA-LBPRGKRZSA-N	318.464	0.838	0	40	DCAB	
CCc1nc(C2(NCCNS(C)(=O)=O)CCCC2)no1	89289989	XBBNETNMPIMPNO-UHFFFAOYSA-N	302.400	0.540	0	40	DCAB	
O=C1NC[C@@H](C(=O)NC[C@@H]2CCN(c3ccc(F)c(F)c3)C2)N1	89769721	UDEBEGXEHVLHES-ZANVPECISA-N	324.331	0.589	0	40	DCAB	
CCO[C@H](C)C(=O)NCC(CNC(=O)[C@@H](C)OCC)OC	96010621	MRJCXINXHLDZDA-GHMZBOCLSA-N	304.387	0.084	0	40	DCAB	
CN(C)C(=O)CO[C@@H]1CC[C@H]2[C@H]1OCCN2c1ncc(F)cn1	96041569	KDGQLCPUQHAIAM-OUCADQQQSA-N	324.356	0.457	0	40	DCAB	
COCC(=O)N1C[C@@H](C(=O)NCC2CC2)C2(CCOCC2)C1	96052164	OKTALGYSUXUXKO-ZDUSSCGKSA-N	310.394	0.414	0	40	DCAB	
Cn1nnnc1COc1ccccc1C(=O)NC[C@@H]1CCCO1	96101379	XQOXHVFYHLVRAX-NSHDSACASA-N	317.349	0.698	0	40	DCAB	
CS(=O)(=O)NC[C@]12COC[C@H]1CN(Cc1nccs1)C2	96108317	NKRRMCVQPPOKAN-PWSUYJOCSA-N	317.436	0.141	0	40	DCAB	
CC(C)OCCS(=O)(=O)N1CCO[C@@H](c2cnn(C)c2)C1	97012801	BJEOONPGHINQPZ-CYBMUJFWSA-N	317.411	0.548	0	40	DCAB	
C[C@@H]1CN(C)C[C@H]1NS(=O)(=O)c1ccc2c(c1)C(=O)NCC2	107058930	XDESDXJMZMBZCT-QMTHXVAHSA-N	323.418	0.201	0	40	DCAB	
CC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H]2C(=O)NN1CCN(C)CC1	225746242	CDEOFGHMHCLJDG-AYRXBEOTSA-N	321.421	0.958	0	40	DCAB	
CC(=O)OC1=C(C)[C@@]2(OC(C)=O)CC[C@H]1[C@H]1C(=O)NC(=O)[C@H]12	253491892	ODKIAXZDTMMFRC-DDIVZENXSA-N	307.302	0.438	0	40	DCAB	
CC(=O)NCc1cnc([C@H]2CN(Cc3cc[nH]n3)CCO2)[nH]1	257216767	CVZBRVLUWHPGGY-CYBMUJFWSA-N	304.354	0.342	0	40	DCAB	
CC(=O)N[C@H]1CCOC2(CCN(C(=O)c3cnn(C)c3)CC2)C1	257233842	GQZAOJTVLNFTTA-AWEZNQCLSA-N	320.393	0.710	0	40	DCAB	
COc1nc(CNC(=O)COc2cccc(C)c2)nc(OC)n1	575604030	ORHHSAHKAVAHCO-UHFFFAOYSA-N	318.333	0.892	0	40	DCAB	
CCCn1nccc1C(=O)N1CC[C@@H](OC)[C@H](CC(=O)NC)C1	585276883	PKHQUJCPPVELGY-TZMCWYRMSA-N	322.409	0.906	0	40	DCAB	
Cn1ccc2c(N3CCO[C@@H](C(=O)NC4CC4)C3)ncnc21	1889085271	XMGSLDHOFPJBRP-GFCCVEGCSA-N	301.350	0.452	0	40	DCAB	
Cc1ccc(OCC(=O)NCCNC(=O)c2cnccn2)cc1	4985307	SZJPIBLFVXYCCG-UHFFFAOYSA-N	314.345	0.710	0	40	DCAB	
CN(C)C1(CNC(=O)N[C@@H]2CCS(=O)(=O)C2)CCCC1	47594081	STPYURPSUTYWLK-LLVKDONJSA-N	303.428	0.347	0	40	DCAB	
NC(=O)CN1CCCN(c2nccc(C(F)(F)F)n2)CC1	54389033	RGHYYRXQWXMRCU-UHFFFAOYSA-N	303.288	0.493	0	40	DCAB	
CS(=O)(=O)N1CCC(C(=O)N[C@H]2C[C@@H]3CC[C@@H]2C3)CC1	101654764	SOWFEWCFDAQTLC-RTXFEEFZSA-N	300.424	0.963	0	40	DCAB	
CC[C@@H]1CN(CC(=O)Nc2nccs2)CCN1C[C@H](C)O	107351146	QSUUWYJILMVZSC-NWDGAFQWSA-N	312.439	0.859	0	40	DCAB	
Cc1cc(CN(C)C(=O)NC[C@@H]2CCS(=O)(=O)C2)no1	45674365	WVPQWLMNRCSELG-JTQLQIEISA-N	301.368	0.559	0	40	DCAB	
CCCOC(=O)[C@H]1[C@H]2C=C[C@]3(CN(CCCOC)C(=O)[C@H]13)O2	4124761	WOASBWCMPINWIO-LMOYCYGVSA-N	309.362	0.758	0	40	DCAB	
C[C@@H](OC(=O)C1=NNC(=O)CC1)C(=O)N1CCc2ccccc21	4348097	RKXXNFZYMNBTLG-SNVBAGLBSA-N	315.329	0.773	0	40	DCAB	
Cc1cc(NC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)n(C)n1	65433859	XKXMBXBOJOMBPJ-UHFFFAOYSA-N	321.362	0.165	0	40	DCAB	
Cc1cc(C)n(-c2nc3ccccc3c(=O)n2OCC(N)=O)n1	5562131	RYQXWASWWOSBQL-UHFFFAOYSA-N	313.317	0.113	0	40	DCAB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)N(C)C)cc1	7309334	XBWSZVGOQPBHBK-UHFFFAOYSA-N	300.380	0.794	0	40	DCAB	
CCC(CC)NC(=O)Cn1cc(Br)c(=O)[nH]c1=O	9691361	RLWNSPCOLDXSHV-UHFFFAOYSA-N	318.171	0.604	0	40	DCAB	
CN(C)C[C@H]1CN(CC(=O)NCCOc2ccccc2)CCO1	69969874	SHCXNIPKSIBCQY-INIZCTEOSA-N	321.421	0.444	0	40	DCAB	
O=C(CCN1CCO[C@@H](Cn2cncn2)C1)NC1CCCCC1	72268127	TWWNIUMMRYBHOB-OAHLLOKOSA-N	321.425	0.818	0	40	DCAB	
CCOC(=O)C1(C(=O)N(C)CC(=O)Nc2cc(C)on2)CC1	95402764	YHKCVGUTSWFSEV-UHFFFAOYSA-N	309.322	0.723	0	40	DCAB	
C[C@@H](C(=O)N1CCCC1)N1CCC(N2CCN(C)C2=O)CC1	75132943	JJUMLBRWFDRNDU-ZDUSSCGKSA-N	308.426	0.829	0	40	DCAB	
CC(C)(C)[C@H]1CNC(=O)CN1C(=O)C1CCS(=O)(=O)CC1	1548451858	MRDCJMWTVJPIMO-LLVKDONJSA-N	316.423	0.184	0	40	DCAB	
COc1cccc(/C=C2/NC(=O)NC2=O)c1O[C@@H](C)C(=O)O	409243713	ZSGYSEHJXPKYOG-QCCBYXMRSA-N	306.274	0.727	0	40	DCAB	
Cn1ccc(C(=O)N2C[C@@H]3c4ccccc4S(=O)(=O)[C@H]3C2)n1	306142107	WPSGHJXAUGRTMT-RISCZKNCSA-N	317.370	0.816	0	40	DCAB	
CC(C)C[C@@H]1COCCN1C(=O)NC[C@H]1CN(C)CCN1C	79306085	PVHYDBLAXPSOOG-CABCVRRESA-N	312.458	0.689	0	40	DCAB	
CCS(=O)(=O)C[C@]1(c2cccc(F)c2)OC[C@@H](CO)O1	96531856	VLAZFRJGPWTNCG-OLZOCXBDSA-N	304.339	0.821	0	40	DCAB	
Cn1ccnc1CN1CCn2c(CN3CCCC3)nnc2C1	96259845	SSKXJXJEBUIEBU-UHFFFAOYSA-N	301.398	0.623	0	40	DCAB	
Cn1nnnc1COc1ccc(C(=O)Nc2nncs2)cc1	96101285	RQPZEGXCIGTNCA-UHFFFAOYSA-N	317.334	0.893	0	40	DCAB	
O=C(c1cn[nH]n1)N1CCN(c2nncc3ccccc23)CC1	96443701	NFARJZQRMDOXSE-UHFFFAOYSA-N	309.333	0.710	0	40	DCAB	
Cn1cc(-c2cncc(C[C@@H]3CCN(S(C)(=O)=O)C3)n2)cn1	257209905	BSIYGECKCZQDAS-NSHDSACASA-N	321.406	0.701	0	40	DCAB	
O=C(CNC(=O)[C@@H](F)c1ccc(C(F)(F)F)cc1)NCCO	252478649	ARDFNJFKHLQEQE-NSHDSACASA-N	322.258	0.941	0	40	DCAB	
Cc1nc2ccc(C(=O)N3CCN(C)C[C@H](C(N)=O)C3)cc2[nH]1	257241211	HXDOZIDDWCIPAL-LBPRGKRZSA-N	315.377	0.360	0	40	DCAB	
OC[C@@H]1[C@@H](O)[C@@H](O)[C@H](Cc2ccccc2)N1Cc1cccnc1	585295216	QMILFUZCAZBILX-XWTMOSNGSA-N	314.385	0.591	0	40	DCAB	
CN1CC[C@]2(CN(C(=O)c3ccn(C)n3)CC(F)(F)C2)C1=O	585093398	USZAZIMQGWYNDG-ZDUSSCGKSA-N	312.320	0.750	0	40	DCAB	
C[C@H](NC(=O)[C@@H]1CCCCN1S(C)(=O)=O)[C@@H]1CCCO1	27883840	DGUCYLHTKYVHCT-SRVKXCTJSA-N	304.412	0.484	0	40	DCAB	
O=C(NCc1nnnn1CC1CC1)Nc1ccc(C2CC2)nn1	547454008	YJGWVWIROWTBSZ-UHFFFAOYSA-N	314.353	1.072	0	40	DCAB	
CNC(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1	40476226	IKBPGZQZVNFVKZ-UHFFFAOYSA-N	319.333	0.611	0	40	DCAB	
Nc1cc(-c2ccco2)nn(CC(=O)NCc2ccco2)c1=O	12146604	ZGUVKKPPVLYDSE-UHFFFAOYSA-N	314.301	0.995	0	40	DCAB	
COc1nccnc1O[C@H]1CCCN(C(=O)[C@@H]2CCOC2)C1	225495963	TUFMVIDVLJYIGI-NEPJUHHUSA-N	307.350	0.892	0	40	DCAB	
COc1ccccc1CNC(=O)COC(=O)c1nccnc1N	3508541	MOXZNBFAXPKBBS-UHFFFAOYSA-N	316.317	0.541	0	40	DCAB	
O=C(c1nc[nH]n1)N1CCC[C@H](n2cnc3ccccc3c2=O)C1	575619011	ZAOXISPOGXTGKQ-NSHDSACASA-N	324.344	0.992	0	40	DCAB	
O=C(NCCn1cccnc1=O)c1cncc(Br)c1	667411172	WMRAEBDYRLWCEP-UHFFFAOYSA-N	323.150	0.831	0	40	DCAB	
Cc1cnc(C(=O)N2CCC[C@H](CNS(C)(=O)=O)C2)cn1	40515941	RBYMMVYVECUARJ-LLVKDONJSA-N	312.395	0.186	0	40	DCAB	
Cn1nc(C(=O)NCc2ccc(Cn3cncn3)cc2)ccc1=O	32870594	KXQGORBCBMNCBV-UHFFFAOYSA-N	324.344	0.350	0	40	DCAB	
Cc1nn(C)cc1CNC(=O)Cn1nnc(-c2ccccc2)n1	2788014	NEJBSTKUDORULV-UHFFFAOYSA-N	311.349	0.698	0	40	DCAB	
Cc1n[nH]c([C@@H]2CN([C@@H](C)C(=O)Nc3nccs3)CCO2)n1	76042581	HUNMWYSYMHERBG-WPRPVWTQSA-N	322.394	0.970	0	40	DCAB	
O=C1COc2ccc(S(=O)(=O)NCCn3ccnc3)cc2N1	42626455	IBQQUTGLXRAPAY-UHFFFAOYSA-N	322.346	0.193	0	40	DCAB	
C[C@@H]1[C@@H](NC(=O)COC(=O)c2cc(=O)[nH]c(=O)[nH]2)CCC[C@H]1C	108455495	NHELRXVCDFDFDQ-UTLUCORTSA-N	323.349	0.161	0	40	DCAB	
CN(C)C(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O	58158200	GOJOBQUNYBHXIU-ZDUSSCGKSA-N	314.345	0.719	0	40	DCAB	
COc1cc(C(=O)N[C@@H](C)C(=O)N2CCOCC2)ccc1C	58426520	BCJOJMBJOMQDEN-LBPRGKRZSA-N	306.362	0.981	0	40	DCAB	
Cc1ccnc2nc(C(=O)O[C@@H](C)C(=O)N3CCCC3)nn12	12857591	GENHTSIIPPOOFF-JTQLQIEISA-N	303.322	0.600	0	40	DCAB	
CC(=O)c1ccc(NC(=O)CCn2[nH]c(=O)ccc2=O)cc1	12984712	NRJVVDPPEMKVKU-UHFFFAOYSA-N	301.302	0.768	0	40	DCAB	
C[C@H](C(=O)O)n1cc(I)c(C(=O)O)n1	72339421	IPYPVPYIGSZCMK-GSVOUGTGSA-N	310.047	0.832	0	40	DCAB	
C[C@@H](CNC(=O)NC1CCN(c2ncccn2)CC1)N(C)C	65439726	FKCWBLRJYJKPJJ-LBPRGKRZSA-N	306.414	0.695	0	40	DCAB	
COC(=O)c1cn(Cc2cccnc2)cc(C(=O)OC)c1=O	4709940	SCYQITDFHCSBIF-UHFFFAOYSA-N	302.286	0.865	0	40	DCAB	
CNC(=O)CN1CCN(C(=O)C2(c3ccc(F)cc3)CC2)CC1	71796262	GZHOFCJRMOPDJH-UHFFFAOYSA-N	319.380	0.748	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CSC[C@H]1C(=O)N(C)C(C)C	69415784	SODMSELBIFFUHO-NSHDSACASA-N	323.484	0.815	0	40	DCAB	
C[C@@H](C(=O)NCc1ccco1)N1CCO[C@H](Cn2cccn2)C1	69418511	FVURICPGMCLSMQ-ZFWWWQNUSA-N	318.377	0.882	0	40	DCAB	
O=C(c1ccccc1-n1cnnn1)N1CCC[C@@H](n2cncn2)C1	71847051	PRWRTHDSPXOOQF-GFCCVEGCSA-N	324.348	0.731	0	40	DCAB	
COc1cncc(N2CCN(C[C@@H](O)C(F)(F)F)CC2)n1	97141804	CHXMJEZIIXIPHG-SECBINFHSA-N	306.288	0.530	0	40	DCAB	
CN(C)CCN(Cc1ccccc1)C(=O)CN1C(=O)CNC1=O	95956422	AXRLJFLYJGZDNQ-UHFFFAOYSA-N	318.377	0.129	0	40	DCAB	
NC(=O)[C@H]1CCN(C(=O)c2ccc(-c3ccco3)[nH]c2=O)C1	75125437	OKUQAEXQTGUZII-VIFPVBQESA-N	301.302	0.582	0	40	DCAB	
O=C(NCCN1CCOCC1)c1ccc2c(c1)N=C(O)CO2	60781203	OKTVBDMKDGKTCG-UHFFFAOYSA-N	305.334	0.729	0	40	DCAB	
O=C(C1CC1)N1CC[C@H](c2cc(=O)[nH]c(N3CCOCC3)n2)C1	72395195	QNUUZWCHSUJAMC-LBPRGKRZSA-N	318.377	0.332	0	40	DCAB	
Cn1ccnc1CN1CCO[C@@H](c2ccc(C(N)=O)cn2)C1	72388014	VBEYDUIBPSJPHR-CYBMUJFWSA-N	301.350	0.488	0	40	DCAB	
Cc1cn(-c2ccccc2)nc1O[C@H](C)C(=O)NCC(N)=O	226851486	WXCYSRGNMLNJST-LLVKDONJSA-N	302.334	0.550	0	40	DCAB	
C[C@H](C(=O)NCc1cccc(N2CCCC2=O)c1)S(C)(=O)=O	49759184	XBBDLUYNGWSBNP-LLVKDONJSA-N	324.402	0.863	0	40	DCAB	
O=S(=O)(C1CC1)N1CCCn2nnc(Cn3cccc3)c2C1	96259512	IDTNVMJLIJJJMF-UHFFFAOYSA-N	321.406	0.826	0	40	DCAB	
Cc1oncc1C(=O)N1CC[C@H]2[C@@H]1CC(=O)N2c1cncnc1	96081359	HTQZWVPSFIXGEX-STQMWFEESA-N	313.317	0.793	0	40	DCAB	
COCCNC(=O)[C@@H]1C[C@@H]2CCN(c3ncccn3)C[C@H]2O1	96042923	BVUPHYNUPZFXPP-RWMBFGLXSA-N	306.366	0.223	0	40	DCAB	
COCCn1cc2c(n1)[C@@H](CNC(=O)c1cccn1C)OCC2	96044304	YFUWCNKJFYXPNS-CQSZACIVSA-N	318.377	0.912	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(=O)C[C@H](C)n2nc(C)cc2C)CCO1	330799468	HBBGGGXANNNRMK-STQMWFEESA-N	308.382	0.424	0	40	DCAB	
CO[C@H]1CN(C(=O)CCn2ccccc2=O)C[C@@]12CCCO2	257337319	YSHZMCWROTWXNE-BBRMVZONSA-N	306.362	0.645	0	40	DCAB	
CC(=O)N1CCC(Cc2cnc(CN3CC[C@@H](O)C3)cn2)CC1	257224773	FDHLSYKJZYVAPS-QGZVFWFLSA-N	318.421	0.844	0	40	DCAB	
CCc1cc(C(=O)N[C@@H]2CC[C@@H](N3CCOCC3)[C@@H]2O)no1	257308805	TYEJHCVQABRHLS-MRVWCRGKSA-N	309.366	0.191	0	40	DCAB	
NC(=O)[C@H]1CN(Cc2ccccc2)CCN1C(=O)c1ccccn1	257309805	UCLKMSKEWFHTMO-MRXNPFEDSA-N	324.384	0.894	0	40	DCAB	
O=C(O)[C@H]1CCN(C(=O)[C@H]2CC(=O)N(CC(F)(F)F)C2)C1	62118608	FUZLQUVRCWGHOI-YUMQZZPRSA-N	308.256	0.330	0	40	DCAB	
O=C(/C=C/c1ccccc1)N1CC[C@](O)(CN2CCOCC2)C1	257286901	PNOVARWZJHLZGO-DKFQHHCZSA-N	316.401	0.995	0	40	DCAB	
O=C(N[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O)c1cccnc1	257251610	JRLGPNPAPXXYGL-RBSFLKMASA-N	305.378	0.426	0	40	DCAB	
O=C(C1CC(O)C1)N1CC[C@H]2C[C@H](C(=O)N3CCCC3)O[C@@H]2C1	585108933	FYEQLYXNWBBHNH-HTXSYXIBSA-N	322.405	0.386	0	40	DCAB	
COc1cc(C)cc(C(=O)Nc2cnn(CC(N)=O)c2)c1O	71882440	RMOJFBUNAVUIQW-UHFFFAOYSA-N	304.306	0.643	0	40	DCAB	
Cc1ccccc1N1CCN(C(=O)C[C@@H]2NC(=O)NC2=O)CC1	54583797	WZKPLEYLKWYUMB-LBPRGKRZSA-N	316.361	0.242	0	40	DCAB	
O=C(O)COCCNC(=O)c1cc(Cl)c2c(c1)OCO2	93227210	VFZRLUUXSJJRQY-UHFFFAOYSA-N	301.682	0.900	0	40	DCAB	
Cc1ccc(O[C@@H]2CCCN(C(=O)[C@@H]3CC(=O)N(C)C3)C2)nn1	225465310	UMEMUEZKOPDATC-CHWSQXEVSA-N	318.377	0.633	0	40	DCAB	
Cc1oncc1CN1CCO[C@H](C(=O)N2CCSCC2)C1	1888834245	KDKHPCRLFVVBLK-ZDUSSCGKSA-N	311.407	0.759	0	40	DCAB	
Cc1cncnc1N1CCN(c2cc(-n3cncn3)ncn2)CC1	1888890695	FJPSJGLJRSNUHE-UHFFFAOYSA-N	323.364	0.482	0	40	DCAB	
O=C(CN1CCSC1=O)NCc1ccc(-n2cncn2)nc1	40529464	KNYZGZJSTLKKFX-UHFFFAOYSA-N	318.362	0.447	0	40	DCAB	
C[C@@H](CN1CCOCC1)NS(=O)(=O)c1ccc(F)c(F)c1	40528147	ZKSRRVYVHFHFDW-JTQLQIEISA-N	320.361	0.964	0	40	DCAB	
Cn1c(=O)c2ccc(C(=O)N3CCCCC3)nc2n(C)c1=O	32778261	ALVPQKOOLXDBHL-UHFFFAOYSA-N	302.334	0.258	0	40	DCAB	
C[C@H]1CN(C(=O)CCCN2C(=O)NC(C)(C)C2=O)C[C@@H](C)O1	71833132	HPFFVDPHRIGPEG-PHIMTYICSA-N	311.382	0.733	0	40	DCAB	
Cn1nccc1CNC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O	103140298	FRAUTNZHZMUDHZ-VXGBXAGGSA-N	304.350	0.212	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CCC[C@H]2C(N)=O)cc1OC	1440923	NPQHRLOMEMYJOO-JTQLQIEISA-N	314.363	0.342	0	40	DCAB	
O=C1CN(C[C@]2(O)CCNC2)CCN1CCc1ccccc1	77298381	BYXKAXZXDMECQU-KRWDZBQOSA-N	303.406	0.098	0	40	DCAB	
CCNC(=O)COc1cccc(N[C@@H]2CC(=O)N(CC)C2=O)c1	103514848	HMXRVONRSXNMLV-CYBMUJFWSA-N	319.361	0.761	0	40	DCAB	
O=C(Cn1cnnn1)N1CCCN(Cc2ccccc2)CC1	41909288	HBMIKFUVTAKVSD-UHFFFAOYSA-N	300.366	0.408	0	40	DCAB	
CN(Cc1ccco1)C(=O)Cn1c(-c2ncccn2)noc1=O	58292968	XPLPKKISVOVFNQ-UHFFFAOYSA-N	315.289	0.545	0	40	DCAB	
CC1(C)C(=O)NCCN1C(=O)CN1C(=O)c2ccccc2C1=O	21009514	QTPTYDBSICCIKM-UHFFFAOYSA-N	315.329	0.020	0	40	DCAB	
Cc1cccc(-c2noc(CN3C[C@H](O)C[C@@H]3C(N)=O)n2)c1	65493553	HFLORROLUAKDEX-VXGBXAGGSA-N	302.334	0.466	0	40	DCAB	
Cc1cn(C[C@@H](O)CN2CCOCC2)c(=O)n1-c1ccccc1	95430269	KOSWPQQYHIHKCE-INIZCTEOSA-N	317.389	0.641	0	40	DCAB	
CC(=O)N[C@@H]1C(=O)N(CCN2CCOCC2)c2ccc(C)cc21	20567617	KXPLUTCHIGLLEB-INIZCTEOSA-N	317.389	0.851	0	40	DCAB	
C[C@@H](NS(=O)(=O)c1cccs1)C(=O)Nc1cc[nH]n1	69416511	IWXLKAYKFTYBNJ-SSDOTTSWSA-N	300.365	0.777	0	40	DCAB	
CN(C[C@H](O)Cn1cccn1)C[C@@H]1CCCN1c1cccnn1	71877486	PEUZKZHFKNOAHV-GJZGRUSLSA-N	316.409	0.635	0	40	DCAB	
CN1C[C@H](C(=O)N2CCCN(Cc3cscn3)CC2)CC1=O	69776789	OYAQCUKACDVRNU-GFCCVEGCSA-N	322.434	0.656	0	40	DCAB	
CNC(=O)NC(=O)CSc1nnc(N(C)C)n1C(C)C	69769040	UHMUJGOJADQVLI-UHFFFAOYSA-N	300.388	0.473	0	40	DCAB	
Cc1nc(C)n(C[C@@H]2CCCN2C[C@H](O)CN2CCOCC2)n1	69705945	LPSVLSSURZZPFV-JKSUJKDBSA-N	323.441	0.052	0	40	DCAB	
O=C1[C@@H](Nc2ccc3nnnn3n2)CCN1c1ccccc1F	71900452	DXCAZFWVNMHYKB-JTQLQIEISA-N	313.296	0.876	0	40	DCAB	
CNC(=O)C1(C(=O)N2CCC(Nc3cccnn3)CC2)CCC1	72268084	HYHHXQRXWSRGGJ-UHFFFAOYSA-N	317.393	0.796	0	40	DCAB	
CC(C)N1C[C@@H](NC(=O)N[C@H](C)C(=O)NC(C)(C)C)CC1=O	72293231	LYJJMYBNRKQTCC-MNOVXSKESA-N	312.414	0.598	0	40	DCAB	
Cc1n[nH]c(C)c1CNC[C@@H]([C@@H]1CCOC1)N1CCOCC1	97159497	ZYDVUQDNALJZSU-ZBFHGGJFSA-N	308.426	0.853	0	40	DCAB	
Cc1nc2nc(N)nn2c(C)c1CC(=O)N1CCN(C)C[C@@H]1C	89522511	OUECFEWHLIYQSW-VIFPVBQESA-N	317.397	0.028	0	40	DCAB	
NC(=O)[C@@H]1CCCN(C(=O)Cn2cc(Br)cn2)C1	75572747	LHPFFSKACRHCBD-MRVPVSSYSA-N	315.171	0.370	0	40	DCAB	
Cc1cc(C(=O)N2C[C@H](C)O[C@H](C)C2)nc(N2CCOCC2)n1	71195519	YVQBIOMJHGVNQK-BETUJISGSA-N	320.393	0.871	0	40	DCAB	
OC[C@@H]1O[C@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O	37858691	XHSQDZXAVJRBMX-QCNOEVLYSA-N	319.144	0.955	0	40	DCAB	
CNCC(=O)N1CCC[C@H]1c1cncc(CCC(=O)N(C)C)n1	72367003	BVHYDGFGWIYKJU-AWEZNQCLSA-N	319.409	0.380	0	40	DCAB	
Cc1noc([C@H]2CCCN(S(=O)(=O)N3CCOCC3)C2)n1	72363999	MPXOCSDZUHGQFB-NSHDSACASA-N	316.383	0.134	0	40	DCAB	
O=C(N[C@@H]1CCSC1=O)C1CN(C(=O)c2cccs2)C1	62022612	QHNSYHJGFXROBU-SECBINFHSA-N	310.400	0.968	0	40	DCAB	
COc1ccc(N(C)C(=O)[C@H]2CCc3nnnn3CC2)cn1	569462734	FZSNCCKBBXVQOA-JTQLQIEISA-N	302.338	0.692	0	40	DCAB	
CC(=O)NCC(=O)N1CCC[C@@]2(CCN(CC3CC3)C2=O)C1	96224210	UJRCUHWLZJBFLU-MRXNPFEDSA-N	307.394	0.374	0	40	DCAB	
CN(C)c1cccc(S(=O)(=O)N2CCOC[C@@H]2C(=N)O)c1	330959089	DMVWGRZDJCKZDH-GFCCVEGCSA-N	313.379	0.677	0	40	DCAB	
CN1CCN(C(=O)CCc2ccccc2)[C@H](C(=O)N(C)C)C1	257241873	HZZQPLOWKITOCT-HNNXBMFYSA-N	303.406	0.850	0	40	DCAB	
Cc1cc([C@@H]2CN(C(=O)Cc3nonc3C)CCO2)nc(C)n1	257275651	NQHFSVDVWBEZKK-AWEZNQCLSA-N	317.349	0.927	0	40	DCAB	
CSCC(=O)N1Cc2ccnn2[C@H](C(=O)N2CCCCO2)C1	575403178	FDOLRWBQESAFQP-LBPRGKRZSA-N	324.406	0.683	0	40	DCAB	
COC(=O)[C@@H]1NN=C2C(=O)N(c3ccc(C)cc3C)C(=O)[C@H]21	100521753	GULFTNZDMJNZDZ-ZYHUDNBSSA-N	301.302	0.294	0	40	DCAB	
Cc1cc(C)cc(NC(=O)COC(=O)c2cc(=O)[nH]c(O)n2)c1	2638136	QLOXQKLGJKKKDQ-UHFFFAOYSA-N	317.301	0.888	0	40	DCAB	
O=S(=O)(N[C@@H]1CCCN(c2ccc3nncn3n2)C1)C1CC1	1889124950	CYIALIKTNWUPOL-SNVBAGLBSA-N	322.394	0.175	0	40	DCAB	
CC(C)N1C[C@@]2(CCN(C(=O)c3ccn(C)n3)C2)COCC1=O	2037984593	GOYMYXHCYNMLRB-INIZCTEOSA-N	320.393	0.520	0	40	DCAB	
CCN1CCO[C@H]2CN(C(=O)c3cccc(=O)n3C)CC[C@@H]2C1	1565550464	DJLZFJNHOFQXOT-HIFRSBDPSA-N	319.405	0.568	0	40	DCAB	
O=C(NCC1CC1)[C@@H]1C[C@@H]2CCN(C(=O)c3cc[nH]n3)C[C@H]2O1	1565549425	WZFFYKQQFJBFNQ-FPMFFAJLSA-N	318.377	0.556	0	40	DCAB	
Cc1noc(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n1	38680818	MMIWFOIIKWFXRY-UHFFFAOYSA-N	324.362	0.558	0	40	DCAB	
CC[C@@H]1CN(C(=O)c2cccc(S(=O)(=O)NC)c2)CCO1	30853319	LVNHRXQQOHMQMV-GFCCVEGCSA-N	312.391	0.846	0	40	DCAB	
COC(=O)C1=NN[C@@H]2C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@@H]12	100619450	VMYXSAJOWAPRHM-MNOVXSKESA-N	301.302	0.294	0	40	DCAB	
CCn1nc(C(=O)N2CCC[C@H]2c2noc(C)n2)ccc1=O	76043573	ZZUKTLRYBXSHHI-NSHDSACASA-N	303.322	0.932	0	40	DCAB	
COc1ccnc(C(=O)N2CCO[C@H](c3nc(C)n[nH]3)C2)c1	76044720	LOQGRXVNRHOVRT-LBPRGKRZSA-N	303.322	0.730	0	40	DCAB	
CN1CCC(NC(=O)CS[C@H]2CCS(=O)(=O)C2)CC1	78473443	WWPSQZVFASYMAV-NSHDSACASA-N	306.453	0.117	0	40	DCAB	
O=C1CCN([C@@H](C(=O)N2CCOCC2)c2ccccc2)CCN1	54258541	BATCVMHHXURODR-MRXNPFEDSA-N	317.389	0.408	0	40	DCAB	
CNC(=O)[C@@H]1CCCCN1C(=O)CCNC(=O)C1CCCC1	25301517	LTBWSEXFGJIVTG-ZDUSSCGKSA-N	309.410	0.810	0	40	DCAB	
CO[C@H]1O[C@H]2COc3ccccc3O[C@@H]2[C@H]2[C@H]1N2C(N)=S	104169393	FMTMFDCCMVONNO-PVPUDCHYSA-N	308.359	0.494	0	40	DCAB	
Cn1cnnc1S(=O)(=O)CC(=O)N1CCc2ccccc2C1	44947165	CTQJMEAGSWMVFD-UHFFFAOYSA-N	320.374	0.174	0	40	DCAB	
COCCOc1ncccc1C(=O)NC[C@H]1CN(C)CCO1	58323453	SQMXSNGYRCAPMT-LBPRGKRZSA-N	309.366	0.167	0	40	DCAB	
CC(=O)N[C@H](CSc1nc(Cl)nc2nc[nH]c12)C(=O)O	13569193	AJTHHITYMWBJEB-RXMQYKEDSA-N	315.742	0.688	0	40	DCAB	
CCNC(=O)CNCc1c(C(C)C)nn(C)c1N1CCOCC1	65474804	CPKFUGNFYPCRAG-UHFFFAOYSA-N	323.441	0.606	0	40	DCAB	
COC(=O)C[C@H](NS(C)(=O)=O)c1ccc2c(c1)OCO2	5879459	QQPJDMQGOXBYSP-VIFPVBQESA-N	301.320	0.569	0	40	DCAB	
CC(C)c1nc2n(n1)C[C@@H](NCC(=O)NC1CCOCC1)CC2	71871858	MMVXCRWQPNIOKM-ZDUSSCGKSA-N	321.425	0.601	0	40	DCAB	
CC1(C)NC(=O)N(CCCN2CC[C@@](O)(C(F)(F)F)C2)C1=O	81051948	VXQUKHVMWUABGQ-LBPRGKRZSA-N	323.315	0.706	0	40	DCAB	
Cn1cc(C(=O)NC[C@H](Cc2ccc(F)cc2)C(N)=O)cn1	71826726	WMQQVLPLVSWBOR-NSHDSACASA-N	304.325	0.633	0	40	DCAB	
O=C(c1cnn2cccnc12)N1CCN([C@H]2CCC[C@@H]2O)CC1	84614908	NVERGPBCQGIPSU-KBPBESRZSA-N	315.377	0.401	0	40	DCAB	
CC(C)n1nccc1NC(=O)[C@H](C)N1CCN(CCO)CC1	98068861	HYSUUJYRAKUGFG-ZDUSSCGKSA-N	309.414	0.401	0	40	DCAB	
C[C@H](CC(=O)N[C@@H]1CCC(=O)N(C)C1)NC(=O)C1CCCC1	89894529	PBMJMJALTOEGDK-DGCLKSJQSA-N	309.410	0.808	0	40	DCAB	
C[C@H]1CN(C[C@H](O)Cn2cccn2)CCN1c1nccs1	89939424	RYNPKSKGADQNJQ-STQMWFEESA-N	307.423	0.911	0	40	DCAB	
CCN(CCNC(=O)Cn1nc2n(c1=O)CCCCC2)C1CC1	89969201	XKJGKIZXYZWEBH-UHFFFAOYSA-N	321.425	0.372	0	40	DCAB	
C[C@H]1CCN(C(=O)NCCOCCS(C)(=O)=O)C[C@@H]1C	128524761	LNJGVEYEVRWFGD-RYUDHWBXSA-N	306.428	0.735	0	40	DCAB	
CC(=O)Nc1ccc(S(=O)(=O)NCc2nc(C)no2)cc1	38680865	QSOGNSNWVPNENY-UHFFFAOYSA-N	310.335	0.815	0	40	DCAB	
O=C(CN1CCN(c2ccc(F)cc2)CC1)N1CCNC1=O	35325427	HNUGMVMLKKSJOS-UHFFFAOYSA-N	306.341	0.500	0	40	DCAB	
CN1CCN(C(=O)c2cc3cc(F)ccc3n2C)C[C@@H]1C(N)=O	72350977	ZNFZDKCDXJZAQJ-CQSZACIVSA-N	318.352	0.559	0	40	DCAB	
COc1cccc(N2CCO[C@@H](C(=O)N=c3[nH]cc[nH]3)C2)c1	72356808	VYZDTOGSGWZPJP-CYBMUJFWSA-N	302.334	0.684	0	40	DCAB	
CC(C)Oc1ccc2nnc(CCC(=O)N3CCOCC3)n2n1	72403687	FDTSSILOEXSQER-UHFFFAOYSA-N	319.365	0.703	0	40	DCAB	
Cc1nnsc1C(=O)NCc1nc(-c2ccc[nH]c2=O)no1	225803896	OABAHOPQLRVCPO-UHFFFAOYSA-N	318.318	0.515	0	40	DCAB	
O=C(NCCn1c(=O)[nH]c2ncccc2c1=O)c1ccoc1	225795500	NVPZEXDXLYOOIL-UHFFFAOYSA-N	300.274	0.108	0	40	DCAB	
O=C1CCSC[C@@H](C(=O)N2CCN(c3ccccn3)CC2)N1	75171374	BFVZYHYRMQEHQA-LBPRGKRZSA-N	320.418	0.352	0	40	DCAB	
Cn1cnc2c1[C@@H](C(=O)O)CN(S(=O)(=O)c1ccccc1)C2	96196742	JTVYNRHTIBZIAI-NSHDSACASA-N	321.358	0.793	0	40	DCAB	
CC1(C(=O)NC[C@H]2CCCC[C@H]2NS(C)(=O)=O)COC1	332468912	MMNYSEIMVPVKGJ-GHMZBOCLSA-N	304.412	0.247	0	40	DCAB	
COC(=O)[C@@H]1C[C@@H]2[C@H](CC[C@H](C)N2C(=O)c2ccnn2C)O1	252508614	XPWQFYDZPXZYHD-RYDUCSDGSA-N	307.350	0.744	0	40	DCAB	
NCCC(=O)N1CCC[C@@](O)(CN2CCC(F)(F)CC2)CC1	257267031	MFRMVLKCJDUQDP-AWEZNQCLSA-N	319.396	0.810	0	40	DCAB	
O=C(Nc1ccc(-n2cnnn2)cc1)c1cc2n(n1)CCCO2	90626499	HCUBRKLEYNHQNG-UHFFFAOYSA-N	311.305	0.894	0	40	DCAB	
O=C(CCc1ccccc1)N1C[C@@H](O)[C@](O)(Cn2cccn2)C1	585291584	RZLDUXUFSJSGJI-NVXWUHKLSA-N	315.373	0.450	0	40	DCAB	
COCCN(CCOC)S(=O)(=O)N(C)Cc1ccncc1	48290058	BITURMCDIHFORE-UHFFFAOYSA-N	317.411	0.353	0	40	DCAB	
Cc1noc(C)c1CC(=O)N[C@@H]1CCc2nn(C)c(=O)cc2C1	225789221	MOHVRWOXHJSWIF-GFCCVEGCSA-N	316.361	0.601	0	40	DCAB	
O=C(CNC(=O)OCc1ccccc1)N[C@H]1CCCCNC1=O	5872748	RCICHKSHQWTLNU-ZDUSSCGKSA-N	319.361	0.698	0	40	DCAB	biogenic
CN([C@H]1CCN(c2ncc(F)cn2)C1)S(=O)(=O)C1CC1	1888844239	IDRMUBHRDJYWSI-JTQLQIEISA-N	300.359	0.618	0	40	DCAB	
FC(F)(F)c1nnc2ccc(N3CC(n4nccn4)C3)nn12	1889138871	OKXDUAVDISAGBU-UHFFFAOYSA-N	310.243	0.796	0	40	DCAB	
CCCN(CCC)S(=O)(=O)N1CCO[C@H](CC(=O)O)C1	91294121	LLNQFHSEYCDYMC-LLVKDONJSA-N	308.400	0.529	0	40	DCAB	
NC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2cccnc21	6805100	VYISUYKAWWKGRW-UHFFFAOYSA-N	310.313	0.092	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CCCN(Cc2nnc(C3CC3)o2)C1	98132823	NBNNDSUVKTUMKT-SNVBAGLBSA-N	300.384	0.461	0	40	DCAB	
COCCCCNC(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1	40536119	RPCTXGCNHMVHNG-AWEZNQCLSA-N	318.377	0.649	0	40	DCAB	
CC[C@H](C)NC(=O)c1ccc2c(=O)n(CCOC)c(=O)[nH]c2c1	3906604	GYYDKHQZBGCWNH-JTQLQIEISA-N	319.361	0.865	0	40	DCAB	
O=C(O)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)NCc1ccc2c(c1)OCO2	4179833	XHVAQSUMCKGURD-XWUBHJNHSA-N	319.313	0.910	0	40	DCAB	
Cc1cc(NC(=O)CN2C(=O)[C@H]3[C@H]4CC[C@H](C4)[C@H]3C2=O)no1	4506456	GKMGTYOJLKWUGJ-KGOITJQVSA-N	303.318	0.953	0	40	DCAB	
CN(C)CCOC(=O)c1ccc(NC(=O)/C=C\C(=O)O)cc1	4706428	ZJXYNHXJMPMYQS-FPLPWBNLSA-N	306.318	0.984	0	40	DCAB	
Cc1nnc(NC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)s1	12533489	GNHBBGJJZQMTEP-IUCAKERBSA-N	306.347	0.736	0	40	DCAB	
CC(C)CC(=O)N1CCC(NC(=O)N2CCNC(=O)[C@@H]2C)CC1	106552045	DEKJOFANSCEJNW-LBPRGKRZSA-N	324.425	0.553	0	40	DCAB	
Cc1cc(NC(=O)Cn2c(=O)n(C)c(=O)c3ccccc32)no1	57525509	QLRSPMBWWGLQML-UHFFFAOYSA-N	314.301	0.635	0	40	DCAB	
CC[C@@H]1CN(C(=O)[C@@H](C)OCCOC)C[C@@H]1N1CCOCC1	84735619	SOZVLGXDJCQNGJ-KFWWJZLASA-N	314.426	0.607	0	40	DCAB	
COCCCNC(=O)CN(C)C(=O)c1ccc(OC)cc1OC	58331559	XDNUNQSQALQOIX-UHFFFAOYSA-N	324.377	0.929	0	40	DCAB	
CS(=O)(=O)NCCNC(=O)NCc1ccc(Cl)cc1	45652651	XWGPWXYSZXIFFQ-UHFFFAOYSA-N	305.787	0.688	0	40	DCAB	
COC[C@@]1(C)NC(=O)N(C[C@@H](O)c2ccc(F)c(F)c2)C1=O	71186319	WKZPGFXVEQZEKR-BXUZGUMPSA-N	314.288	0.955	0	40	DCAB	
O=C(O)[C@@H]1CCCN(S(=O)(=O)NCCc2ccsc2)C1	49160291	NEPLJLBXJKMNDK-LLVKDONJSA-N	318.420	0.922	0	40	DCAB	
CCNC(=O)[C@@H](C)NC(=O)CNC(=O)c1ccc(OC)cc1	14113626	GBSTTXNGXYMTFR-SNVBAGLBSA-N	307.350	0.066	0	40	DCAB	
O=C1CN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CCN1	7216358	GDXWXQNKSRNLCD-UHFFFAOYSA-N	324.280	0.706	0	40	DCAB	
CCN(CC(=O)NCc1ccc(F)cc1)[C@H]1CCN(C)C1=O	97031837	YWPQIWNYIUQJPJ-AWEZNQCLSA-N	307.369	0.995	0	40	DCAB	
O=C(Nc1nnc(C2CC2)s1)N1CCN2C(=O)NC[C@@H]2C1	75106496	NQHDMUZPFGHADW-MRVPVSSYSA-N	308.367	0.657	0	40	DCAB	
CCc1nc(C(=O)NC2CN([C@H]3CCCN(C)C3=O)C2)c(C)o1	1031091253	UVWFQMBMHNQDIQ-LBPRGKRZSA-N	320.393	0.580	0	40	DCAB	
CCC(=O)N[C@H]1CS(=O)(=O)C[C@H]1N(C=O)Cc1ccccc1	217410511	QBKJSZMRVCWABV-UONOGXRCSA-N	324.402	0.337	0	40	DCAB	
CCN(CC(=O)NCCCO)S(=O)(=O)c1ccc(F)cc1	39985542	SGOVJOWHIYEADV-UHFFFAOYSA-N	318.370	0.335	0	40	DCAB	
COCCNC(=O)c1ccc(NCCN2CCOCC2)c(N)c1	225450801	HAHGBTHHDWDUHS-UHFFFAOYSA-N	322.409	0.389	0	40	DCAB	
Cc1ccc(C(=O)O)cc1S(=O)(=O)N1CCC[C@@H]1C(=O)O	85344814	DXTKNOFRGUCOQN-SNVBAGLBSA-N	313.331	0.931	0	40	DCAB	
Cn1ccnc1CN1CC[C@@]2(CC(=O)N(c3cncnc3)C2)C1	96239196	PWKSNVFDTVMBNE-MRXNPFEDSA-N	312.377	0.839	0	40	DCAB	
C[C@@H]1C(=O)NC[C@H]2CN(S(=O)(=O)c3ccccc3F)C[C@H]21	96043659	OWYJSMLOJQCCOW-DCAQKATOSA-N	312.366	0.828	0	40	DCAB	
Cc1ccncc1CN1C[C@@H](O)[C@H](NC(=O)c2cnccn2)C1	257199834	AAYYPYDEKXWTFS-HUUCEWRRSA-N	313.361	0.155	0	40	DCAB	
O=C(/C=C/c1ccncc1)N1CC[C@@](O)(CN2CCOCC2)C1	257216178	CTLLBIRDFKAJRV-WZHGYECESA-N	317.389	0.390	0	40	DCAB	
Cc1ccc(OCC(=O)N2CC3(C[C@@H](CO)CN3C)C2)cc1	585093983	WDVZPZOWLDFTIM-CQSZACIVSA-N	304.390	0.899	0	40	DCAB	
CCOCC(=O)N1Cc2ccnn2[C@@H](CC(=O)N2CCCO2)C1	585095811	MYVZKADRJCSHCI-ZDUSSCGKSA-N	322.365	0.357	0	40	DCAB	
CNC(=O)CC[C@@]1(O)CCCN(C(=O)c2cnc(C)nc2C)C1	585279547	ZZMOTEICCQVTFX-INIZCTEOSA-N	320.393	0.587	0	40	DCAB	
CNC(=O)[C@H]1COC2(CN(Cc3ccco3)C2)CN1CC1CC1	585109227	DDOMQNSPWLNVFU-OAHLLOKOSA-N	319.405	0.691	0	40	DCAB	
O=C(Cn1ccnc1)N1CCO[C@](CO)(Cc2ccccc2)C1	585276027	LERBDIVOUXRLIA-QGZVFWFLSA-N	315.373	0.716	0	40	DCAB	
COc1cccc([C@H]2CCCN2C(=O)CN(C)CC(N)=O)c1	52831849	MOFYXQMHSRNYBF-CQSZACIVSA-N	305.378	0.776	0	40	DCAB	
CCOC(=O)/C=C/C(=O)OCC(=O)NCc1ccc(OC)cc1	6011819	MBXUUBMVCLJVPE-CMDGGOBGSA-N	321.329	0.974	0	40	DCAB	
Cc1cncnc1N1CCN(c2ccc3nnc(C)n3n2)CC1	1775973050	FPJHMEXUCXFNFR-UHFFFAOYSA-N	310.365	0.858	0	40	DCAB	
Cc1nn(C)cc1S(=O)(=O)Nc1ccc2c(c1)oc(=O)n2C	12117103	DZDDMGMOQQPGFU-UHFFFAOYSA-N	322.346	0.974	0	40	DCAB	
Cn1cc(S(=O)(=O)N[C@@H]2CC[C@H]3OCCO[C@H]3C2)cn1	253473681	XCGZEZBVUKOUKH-JLLWLGSASA-N	301.368	0.035	0	40	DCAB	
Cc1nc2c(c(N3CCC4(CC3)NC(=O)NC4=O)n1)CCC2	1888900799	FWOZUPKLFHHUMK-UHFFFAOYSA-N	301.350	0.452	0	40	DCAB	
Cn1c(SCC(=O)NC2CCCC2)nnc1-c1nonc1N	10337336	ATYDOKKTFLVOAY-UHFFFAOYSA-N	323.382	0.598	0	40	DCAB	
CN(C)C(=O)[C@@H]1CO[C@@H]2CCN(C(=O)c3cc[nH]n3)C[C@@H]2C1	2055734758	SGTMDKNUFNJFLD-GMXVVIOVSA-N	306.366	0.365	0	40	DCAB	
Cc1oc(C)c(S(N)(=O)=O)c1C(=O)NCc1cccnc1	40553276	IKKAVJJNEFKVSL-UHFFFAOYSA-N	309.347	0.869	0	40	DCAB	
Cc1ccc(N2C(=O)C[C@H](SC[C@H](N)C(=O)O)C2=O)cc1	376947	NRIXCUZRSDFPGG-QWRGUYRKSA-N	308.359	0.772	0	40	DCAB	
CN(C(=O)Cn1cnc2c(cnn2C)c1=O)C1CCCCC1	3329579	OHQWKASTKOYBFM-UHFFFAOYSA-N	303.366	0.921	0	40	DCAB	
Cn1nc(C(=O)N[C@@H](CC(=O)O)c2ccccc2)ccc1=O	13224530	VZHFFRRWRZRFNU-LBPRGKRZSA-N	301.302	0.726	0	40	DCAB	
CCCC[C@H](NC(=O)CSc1nc(N)cc(=O)[nH]1)C(C)=O	15083526	POIOGPLTAVFLAX-VIFPVBQESA-N	312.395	0.708	0	40	DCAB	
COC[C@H](C)NC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1	15963941	WETJFYLKPOYIHZ-JTQLQIEISA-N	318.370	0.597	0	40	DCAB	
O=C1OCC[C@@H]1N1CCN(S(=O)(=O)c2ccccc2)CC1	16978654	LYNNVRYRCSDSQX-ZDUSSCGKSA-N	310.375	0.308	0	40	DCAB	
Cc1ccc(C(=O)NCCNC(=O)CN2CCN(C)CC2)cc1	19825716	XRYBVRBZMIALAU-UHFFFAOYSA-N	318.421	0.088	0	40	DCAB	
CC[C@H](C)[C@@H](NC(=O)CN1C[C@H](C)O[C@H](C)C1)C(=O)OC	20939058	SJRYLVZAMOWKNN-CIQGVGRVSA-N	300.399	0.800	0	40	DCAB	
Cc1ccnc2nc(C(=O)NCCNC(=O)c3ccccc3)nn12	24835461	CYMYZLPSNRRCFU-UHFFFAOYSA-N	324.344	0.593	0	40	DCAB	
COc1ccc(C(=O)O[C@H](C)C(=O)N2CCOCC2)c(O)c1	28698922	PPTIIUFOMVXNCZ-SNVBAGLBSA-N	309.318	0.805	0	40	DCAB	
Cc1cc(C(=O)N2C[C@H](C)O[C@@H](C)C2)c2c(=O)[nH]n(C)c2n1	32633687	KTIYYHXSOYENOY-UWVGGRQHSA-N	304.350	0.819	0	40	DCAB	
NC[C@H]1CN(S(=O)(=O)c2cccc3cnccc23)CCO1	41161982	PBFCIGBDCWDVTN-LBPRGKRZSA-N	307.375	0.583	0	40	DCAB	
CCCNC(=O)[C@H](C)NC(=O)[C@H]1CCCN(C(=O)N(C)C)C1	42467733	XHYQTEJKGRPLHG-RYUDHWBXSA-N	312.414	0.411	0	40	DCAB	
Cc1csc(=O)n1CCC(=O)NCc1nnc2n1CCC2	54905780	WXJJASWKLDDYNV-UHFFFAOYSA-N	307.379	0.462	0	40	DCAB	
O=C(Cn1c(-c2ncccn2)noc1=O)NCc1ccccc1	58293096	JJRLWHUVOFVQSK-UHFFFAOYSA-N	311.301	0.610	0	40	DCAB	
OCCn1nccc1C1CCN(Cc2nnnn2C2CC2)CC1	58315705	QBIRONNCSFZNRG-UHFFFAOYSA-N	317.397	0.576	0	40	DCAB	
COc1ccc([C@H](CC(=O)NS(C)(=O)=O)NC(C)=O)cc1	65437297	LBILOJRFGQRDFX-LBPRGKRZSA-N	314.363	0.338	0	40	DCAB	
CCOCCN1CCN(C[C@H](O)CN2CCC(C)CC2)CC1	69627117	YAMQCKNJLXUETN-QGZVFWFLSA-N	313.486	0.733	0	40	DCAB	
CN(C)C[C@H](O)CNC(=O)C(=O)Nc1cnc2ccccc2c1	71819759	FMXVTWAFYSGBBJ-CYBMUJFWSA-N	316.361	0.212	0	40	DCAB	
O=C([C@@H]1CCCN(c2ncccn2)C1)N1CCCn2ncnc21	71826665	GSWAIVGQYHYKQC-GFCCVEGCSA-N	313.365	0.721	0	40	DCAB	
O=C([C@@H]1CCCN1C(=O)COC1CCCC1)N1CCOCC1	71900225	DZLYRONXHJZTMK-AWEZNQCLSA-N	310.394	0.795	0	40	DCAB	
Cc1nc(CCC(=O)N(C)C)cc([C@H]2CCCN2CC(N)=O)n1	72366985	LPEZXUUEHSIUPH-CQSZACIVSA-N	319.409	0.428	0	40	DCAB	
CN(C)[C@H](CNC(=O)NCCS(C)(=O)=O)c1ccco1	76037903	VJOARWXKKICBHQ-SNVBAGLBSA-N	303.384	0.226	0	40	DCAB	
COCCN([C@H](C)C(N)=O)S(=O)(=O)c1cc(C)cc(F)c1	80740914	PBELZJFWPVDBBP-SNVBAGLBSA-N	318.370	0.645	0	40	DCAB	
O=C(Cn1ncc2c(=O)[nH]cnc21)Oc1ccc2cn[nH]c2c1	86029480	ABLDGLUTZSIJPL-UHFFFAOYSA-N	310.273	0.602	0	40	DCAB	
CC(=O)N1CCN([C@@H]2CN(Cc3nc(C)no3)C[C@@H]2C)CC1	89721138	DQIRDMDKSXSZAP-SMDDNHRTSA-N	307.398	0.362	0	40	DCAB	
COC(=O)C[C@@H]1C(=O)NCCN1CCOc1ccccc1F	95966226	FMOAIEHCLDXMIU-GFCCVEGCSA-N	310.325	0.568	0	40	DCAB	
C[C@H]1C[C@H]1C(=O)N1CCN(CC(=O)Nc2ccncc2)CC1	96443483	HDPSLRGLKFZSJT-GXTWGEPZSA-N	302.378	0.820	0	40	DCAB	
NS(=O)(=O)CCNC(=O)C1(c2ccc(F)cc2F)CCC1	96495412	CYZLXKXXKJSZIR-UHFFFAOYSA-N	318.345	0.791	0	40	DCAB	
O=C(O)c1ccccc1NC(=O)[C@@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)O	100352343	NXGUEDMIZJVNAG-YFKTTZPYSA-N	303.270	0.978	0	40	DCAB	
COc1cccc(N2C(=O)C[C@H](SC[C@H](N)C(=O)O)C2=O)c1	100855913	MTPOCQLTBXLKLD-QWRGUYRKSA-N	324.358	0.472	0	40	DCAB	
Cc1ccc(O[C@@H]2CCN(C(=O)c3cccn(C)c3=O)C2)nn1	225421239	YOBOQVLRLISAEE-GFCCVEGCSA-N	314.345	0.777	0	40	DCAB	
COc1ccc(O[C@H]2CCN(C(=O)c3cnccn3)C2)nn1	225436320	DWCIAQFEFPWQTJ-JTQLQIEISA-N	301.306	0.569	0	40	DCAB	
C[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O[C@@H](C)C(=O)O	248322234	VXOYTAOAYPXHKM-NHCYSSNCSA-N	309.318	0.111	0	40	DCAB	
C[C@H](CNC(=O)N1CC[C@H](CN(C)C)C1)N1CCOC[C@H]1C	252585285	HNWKSRUFXALGBP-RBSFLKMASA-N	312.458	0.689	0	40	DCAB	
C[C@@]12C[C@H](CNC(=O)c3ccnnc3)N[C@@H]1CCCC[C@@H]2O	257277338	NXPAUNCACPXPKB-HGTKMLMNSA-N	304.394	0.878	0	40	DCAB	
COCCOc1cc(CN2C[C@H](O)[C@@H](N(C)C)C2)ccc1OC	257295771	QZTRLXUXMBZECD-GJZGRUSLSA-N	324.421	0.827	0	40	DCAB	
Cn1cc(C(=O)NC[C@](O)(c2ccoc2)c2ccco2)nn1	390826518	NGFBPZDJKWCHED-AWEZNQCLSA-N	302.290	0.667	0	40	DCAB	
CN(C)C(=O)N1CCN(c2ncnc3c2ncn3C2CC2)CC1	516702734	XRAHTPFLAIXSNR-UHFFFAOYSA-N	315.381	0.965	0	40	DCAB	
C[C@@H]1C[C@H]1C(=O)N1C[C@@H]2OC[C@H](CCOCC(=O)N(C)C)[C@@H]2C1	585094039	KSCKHDWOVPQQJG-SEBNEYGDSA-N	324.421	0.611	0	40	DCAB	
Cn1nccc1C(=O)N1CC[C@@H]2[C@@H]1CC(=O)N2c1cccnc1	585108121	QIQRVHZWGWROAI-OCCSQVGLSA-N	311.345	0.835	0	40	DCAB	
CN1C(=O)c2cccn2[C@@H]2CN(C(=O)Cc3ccn(C)n3)C[C@H]21	585109859	BEQVEJQEKRMXSM-ZIAGYGMSSA-N	313.361	0.302	0	40	DCAB	
C[C@H](C(=O)N1CCOCC1)N(c1ccccc1)S(C)(=O)=O	80450	LGMRBAGDHMZUAX-GFCCVEGCSA-N	312.391	0.700	0	40	DCAB	
Cc1ccc([C@H]2NC(=O)N(C)C3=C2C(=O)N(CCO)C3)cc1	12389885	SIYACRHINBIACZ-CQSZACIVSA-N	301.346	0.780	0	40	DCAB	
C[C@@]1([C@@H]2CCCN(CCc3ccncc3)C2)NC(=O)NC1=O	76059287	FFRUIKUBULLSJD-CJNGLKHVSA-N	302.378	0.934	0	40	DCAB	
CNC(=O)[C@@H](C)CN(C)c1cnn(C)c(=O)c1Br	97011581	SWYPQAZZQNBVGD-ZETCQYMHSA-N	317.187	0.361	0	40	DCAB	
O=C1NC(=O)C(C(=O)Cc2csc3ccccc23)C(=O)N1	103501958	FSFQPUZVHCBXAI-UHFFFAOYSA-N	302.311	0.995	0	40	DCAB	
O=C(c1cnccn1)N1CCC[C@@H](C(=O)N2CCOCC2)C1	23315377	AQIJUTUZVZCORB-GFCCVEGCSA-N	304.350	0.188	0	40	DCAB	
COc1cc(CNC(=O)c2cccnc2-n2cncn2)ccn1	42655592	ATACHIHRADBVPG-UHFFFAOYSA-N	310.317	0.996	0	40	DCAB	
Nn1cnn2c(SCC(=O)Nc3cccnc3Cl)nnc12	1066297	BIWJPPOWICDJSH-UHFFFAOYSA-N	324.757	0.419	0	40	DCAB	
Cc1cc(NC(=O)c2cc(C)c3c(=O)[nH]c(O)nc3n2)n(C)n1	72292866	ZZLUOGUIFZRYIM-UHFFFAOYSA-N	314.305	0.626	0	40	DCAB	
CCN(C[C@H]1CCOC1)C(=O)NC[C@H]1CCS(=O)(=O)C1	48286919	LGJDWFUWUINSOV-VXGBXAGGSA-N	304.412	0.489	0	40	DCAB	
CS(=O)(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCCC1	56640544	WKJVNPPJNRDXPT-MELADBBJSA-N	301.456	0.342	0	40	DCAB	biogenic,in-vitro
Nc1ncnc2c1nc(S(=O)(=O)O)n2Cc1ccccc1	3656490	YNXVAEIJYKGOBD-UHFFFAOYSA-N	305.319	0.704	0	40	DCAB	
COc1ccc(CC(=O)NCc2nc(C)cc(=O)[nH]2)cc1OC	5611984	NCIDMQSIMSKZRQ-UHFFFAOYSA-N	317.345	0.954	0	40	DCAB	
COc1cc(C)nc(N2CCN(C(=O)COCC3CC3)CC2)n1	69740030	DASMTVMXBOZPHF-UHFFFAOYSA-N	320.393	0.869	0	40	DCAB	
Cc1cnn(CCNCC(=O)N2CC(=O)Nc3ccccc32)c1	75131683	NKQJYMYTBGFTLQ-UHFFFAOYSA-N	313.361	0.766	0	40	DCAB	
CC(C)NC(=O)c1ccccc1NC(=O)C(=O)NC[C@@H](C)O	408708677	KNUOPVRKGKQMNX-SNVBAGLBSA-N	307.350	0.260	0	40	DCAB	
Cc1n[nH]c(C)c1NC(=O)CN1CCS(=O)(=O)[C@H](C)[C@@H]1C	127284297	ARVMZPBBBBDZME-WDEREUQCSA-N	314.411	0.472	0	40	DCAB	
Cc1sc(C(=O)O)cc1CN1CC[C@@H](NS(C)(=O)=O)C1	516576534	VBFXYSXJOOKOMM-SNVBAGLBSA-N	318.420	0.878	0	40	DCAB	
NCc1nnnn1CC(=O)Nc1cccc(C(F)(F)F)c1	570568006	BCQOWAUGLLPTGR-UHFFFAOYSA-N	300.244	0.789	0	40	DCAB	
CC(=O)N1CCN(C(=O)CC(C)C)C[C@@]2(CC(=O)N(C)C2)C1	96143396	ORDDPRUZUYYPSB-MRXNPFEDSA-N	309.410	0.572	0	40	DCAB	
COCCO[C@H]1C[C@@H](CO)CN(C(=O)c2c[nH]cc(C)c2=O)C1	334103827	PIUMGEFVIHIRII-OLZOCXBDSA-N	324.377	0.169	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CCOC[C@H](OC)C2)cc1	96113187	AFZRGRGTVCGVAF-GFCCVEGCSA-N	301.364	0.731	0	40	DCAB	biogenic,in-vitro
O=S(=O)(C1CC1)N1C[C@@H]2COC[C@]2(COc2ccccn2)C1	96109058	ORNDPTKEMUTZSX-DOMZBBRYSA-N	324.402	0.901	0	40	DCAB	
COCC(=O)N1CC[C@]2(C1)CN(c1ccccc1)C(=O)CN2C	96237848	QAMSOLNIWYXCTH-KRWDZBQOSA-N	317.389	0.583	0	40	DCAB	
CS(=O)(=O)N1Cc2ccnn2[C@@H](C(=O)NC2CCCC2)C1	247537477	QZTLAGUZSHEMBS-GFCCVEGCSA-N	312.395	0.258	0	40	DCAB	
O=C(c1cnccn1)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1	257256923	KNKHRGBJNGEDNB-VXGBXAGGSA-N	312.320	0.393	0	40	DCAB	
CN1C(=O)CCC[C@@H]2CN(CC(=O)N3CCOCC3)CC[C@H]21	257331117	XRLCHEOFFOHIQO-ZIAGYGMSSA-N	309.410	0.178	0	40	DCAB	
CCOC(=O)Nc1cccc(N[C@@H]2CS(=O)(=O)C[C@H]2O)c1	256029625	AXPJOAAHBUXTSC-VXGBXAGGSA-N	314.363	0.825	0	40	DCAB	
CNC(=O)[C@]1(c2cnccn2)CCCN1Cc1nccn1C	257250791	JOABRLUARDLIHF-OAHLLOKOSA-N	300.366	0.447	0	40	DCAB	
CCOC(=O)c1cnc(S[C@@H](C)c2nnnn2C)nc1N	390834089	RRVYLVHCTKXNFV-LURJTMIESA-N	309.355	0.612	0	40	DCAB	
CO[C@H]1CN(C(=O)/C=C/c2ccnn2C)C[C@@H]1CC(=O)N(C)C	585288995	CRADLKUJCJIRRV-GSKXSAQWSA-N	320.393	0.385	0	40	DCAB	
COCc1cn([C@H]2CCN(C(=O)c3cccn(C)c3=O)C2)nn1	1775985925	JFJNQAKKNNTQTE-LBPRGKRZSA-N	317.349	0.210	0	40	DCAB	
Cc1n[nH]c([C@@H]2CN([C@@H](C)C(=O)Nc3cc(C)on3)CCO2)n1	76042580	UQBWEHBEJOTCTL-ONGXEEELSA-N	320.353	0.810	0	40	DCAB	
CSc1nc2n(n1)[C@H](C(=O)Nc1ccccn1)CC(=O)N2	14608522	ADHGQQNNSNETFA-ZETCQYMHSA-N	304.335	0.917	0	40	DCAB	
CC(=O)N[C@H]1CCN(Cc2cccc(C(=O)O)c2)CC[C@@H]1O	1848354816	WORCJMGJZHXXIV-GJZGRUSLSA-N	306.362	0.846	0	40	DCAB	
Cn1c(-c2ccccn2)nn(CCNC(=O)c2ccco2)c1=O	38533243	WEIZJKPMZZHNEM-UHFFFAOYSA-N	313.317	0.667	0	40	DCAB	
COCC(=O)N[C@@H]1C[C@@H](c2nc(C)nn2C(C)C)CC[C@H]1O	2332241522	CIDXDWYIRDYVPC-YNEHKIRRSA-N	310.398	0.927	0	40	DCAB	
CNC(=O)[C@H](C)S(=O)(=O)Cc1cc(C(C)=O)ccc1OC	40528620	WHYLBQQWTHORPN-JTQLQIEISA-N	313.375	0.947	0	40	DCAB	
C[C@H](CN1CCOCC1)NC(=O)Cn1ccc(C(F)(F)F)n1	46884970	OMQMVLFVLHCSRS-SNVBAGLBSA-N	320.315	0.739	0	40	DCAB	
O=C(CNC(=O)[C@H]1CCCN1)Nc1ccc(-n2cccn2)cc1	70816733	GEGQYAIFOWQNRG-CQSZACIVSA-N	313.361	0.679	0	40	DCAB	
CCn1cnnc1CNC(=O)CCNC(=O)c1ccsc1	47021233	SBXKCMKPQIATJR-UHFFFAOYSA-N	307.379	0.796	0	40	DCAB	
Cn1nc2c(cc1=O)CN([C@H](C(N)=O)c1ccc(F)cc1)CC2	78620471	FOEMLCFUTBRFIW-HNNXBMFYSA-N	316.336	0.504	0	40	DCAB	
CS(=O)(=O)CCS(=O)(=O)N1CCc2ccccc2C1	72296298	INQOACUHZRAZPO-UHFFFAOYSA-N	303.405	0.419	0	40	DCAB	
CCCn1nc(C(=O)N[C@H](C(N)=O)c2ccccc2)ccc1=O	54691780	VPZKAUHQOJSWAS-AWEZNQCLSA-N	314.345	0.610	0	40	DCAB	
C[C@@H](C(=O)N1CCCN(Cc2cnn(C)c2)CC1)n1cccn1	72279827	DZRPEZNJGYWHEM-AWEZNQCLSA-N	316.409	0.912	0	40	DCAB	
CC(C)[C@H](NC(N)=O)C(=O)NCCc1ccc2c(c1)OCO2	26911961	SYFHMYBJIAEVBY-ZDUSSCGKSA-N	307.350	0.767	0	40	DCAB	
COC(=O)C1(NC(=O)Cn2cccnc2=O)CCC(C)CC1	58224464	WLCADHNCWXVMLA-UHFFFAOYSA-N	307.350	0.481	0	40	DCAB	
CNC(=O)c1ccc(S(=O)(=O)N[C@H](C)[C@@H]2CCCO2)cc1	28327785	LZMYRHLJZDRNBW-MFKMUULPSA-N	312.391	0.892	0	40	DCAB	
CN(CC(=O)Nc1cc(-c2cccs2)n[nH]1)S(C)(=O)=O	49448993	DLQZZRSLTKMTAY-UHFFFAOYSA-N	314.392	0.968	0	40	DCAB	
C[C@H](c1cc(F)ccc1F)N(C)CC(=O)N1CCNC(=O)C1	65549218	XFTWSUXZGCBSNN-SNVBAGLBSA-N	311.332	0.916	0	40	DCAB	
CCc1nn(C)c(CC)c1S(=O)(=O)N1CC(N(C)C)C1	96010035	IIACZSAIROPZKW-UHFFFAOYSA-N	300.428	0.479	0	40	DCAB	
Cc1ccc(C)c(CS(=O)(=O)[C@@H]2CS(=O)(=O)C[C@@H]2O)c1	95450346	FTDQCUACUOIMHX-QWHCGFSZSA-N	318.416	0.376	0	40	DCAB	
Cc1ccc(CC(=O)N2CCN([C@@H]3CCOC3=O)CC2)cc1	69602074	LECQQLJPZCXUKL-OAHLLOKOSA-N	302.374	0.997	0	40	DCAB	
COc1ccc(-c2nc(CN3CCN(CCO)CC3)no2)cc1	69947232	IXZSTHQFXCCTQU-UHFFFAOYSA-N	318.377	0.855	0	40	DCAB	
Cc1ccc(N[C@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1	8728643	PTGFXDMOPALANX-SNVBAGLBSA-N	316.361	0.658	0	40	DCAB	
Cc1cc(S(=O)(=O)N2CCN(CCCO)CC2)c(C)o1	95939410	OWHUZMATXITALM-UHFFFAOYSA-N	302.396	0.585	0	40	DCAB	
O=C(Cn1cc(CCO)c(C(F)(F)F)n1)N1CCOCC1	95994846	TUPXSRAVKLYWCM-UHFFFAOYSA-N	307.272	0.296	0	40	DCAB	
Cn1c(=O)c2c(nc(OCc3ccccc3)n2C)n(C)c1=O	37868689	LSJWXGMOPMJCHP-UHFFFAOYSA-N	300.318	0.550	0	40	DCAB	in-vivo
Cc1nnc(CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)o1	38718750	SJTWDDSXCSKZSV-UHFFFAOYSA-N	318.289	0.404	0	40	DCAB	
CNC(=O)c1cc(NC(=O)CCn2cnnn2)ccc1Cl	524733328	IAAFMMNXVKBOIN-UHFFFAOYSA-N	308.729	0.715	0	40	DCAB	
Cc1nc(N)cc([C@@H]2CN(C(=O)c3cnccn3)CCO2)n1	72387793	XMZRCRWBFXJDFZ-LBPRGKRZSA-N	300.322	0.371	0	40	DCAB	
CNS(=O)(=O)c1ccc(NC[C@H]2CCCO2)c(C(=O)O)c1	217537167	IKUHSEYONPEHDF-SECBINFHSA-N	314.363	0.884	0	40	DCAB	
CC1(C)C[C@@H](NS(=O)(=O)N2CCC[C@@H]2C(=O)O)CCO1	567799509	RUFCZZNIJNUCRR-VHSXEESVSA-N	306.384	0.327	0	40	DCAB	
CCN1CCN([C@@H](C)CNS(=O)(=O)c2cccnc2)CC1	189119267	AYLRRSJMJZUWBK-ZDUSSCGKSA-N	312.439	0.386	0	40	DCAB	
COc1ccc(CN2C[C@@H]3C[C@@H](O)CN3C[C@H]2C)cc1CO	72324813	KINNXLJQNIFESD-UHOFOFEASA-N	306.406	0.827	0	40	DCAB	
O=C(NCc1nccc(N2CCOCC2)n1)c1ncccn1	224171042	HXQGEKHDTMLNHL-UHFFFAOYSA-N	300.322	0.033	0	40	DCAB	
O=C(c1cccs1)N1CCN(Cc2c[nH]c(=O)[nH]c2=O)CC1	223810973	SFJYAXSOPRACPT-UHFFFAOYSA-N	320.374	0.083	0	40	DCAB	
CNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3ccco3)C[C@H]2N1C(C)C	96054234	KFLQCEONIMEIRX-RWMBFGLXSA-N	305.378	0.949	0	40	DCAB	
COC(=O)CNC(=O)CN1C(=O)CC(C)(C)c2ccccc21	96101192	LJQSFDNBQVKGMU-UHFFFAOYSA-N	304.346	0.990	0	40	DCAB	
CCS(=O)(=O)C[C@]1(c2ccccc2C)OC[C@@H](CO)O1	96531863	OQBQAAAIIPNLRZ-OCCSQVGLSA-N	300.376	0.990	0	40	DCAB	
C[C@H]1c2ncc(Cn3cncn3)n2CCN1Cc1cnn(C)c1	96062085	GROPXAYPVLRXAA-LBPRGKRZSA-N	312.381	0.833	0	40	DCAB	
COc1cc(CCC(=O)N2CCOC[C@H]2c2ccn[nH]2)on1	257226511	FKXBYGABBDZRQD-LBPRGKRZSA-N	306.322	0.939	0	40	DCAB	
CC(=O)N1CCN(C(=O)c2ccc(C)cc2)C[C@@H](C(N)=O)C1	257211602	BZMWVOMIGCMKFO-AWEZNQCLSA-N	303.362	0.401	0	40	DCAB	
CC(=O)N[C@@H]1CCOC2(CCN(C(=O)c3cnn(C)c3)CC2)C1	257233843	GQZAOJTVLNFTTA-CQSZACIVSA-N	320.393	0.710	0	40	DCAB	
C[C@@]1(C(=O)N2CCN(c3nccs3)CC2)CN(C=O)CCO1	257302960	SFDQQDGSHVLXLJ-AWEZNQCLSA-N	324.406	0.039	0	40	DCAB	
CN(C(=O)/C=C/c1ccnn1C)[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O	585288845	AXAKMNLCZLLMTK-XDIASTCQSA-N	318.421	0.879	0	40	DCAB	
Cc1nn(CN2CCC[C@H](NS(C)(=O)=O)C2)c(=S)n1C	32916169	BPXVPBRLKBXMCJ-JTQLQIEISA-N	319.456	0.231	0	40	DCAB	
COc1cccc(CCC(=O)N2CC[C@H](C(N)=O)C2)c1OC	71793016	SFRFCRJXKGDZFN-LBPRGKRZSA-N	306.362	0.970	0	40	DCAB	
CCNC(=O)N1CCN(C(=O)CN2CCCCCC2=O)CC1	73439128	IXDKIYGWGMYGRX-UHFFFAOYSA-N	310.398	0.263	0	40	DCAB	
CCN=c1ccnc(N2CCN(c3nnc(C)s3)CC2)[nH]1	1888901198	PYPASWTWZPTGEL-UHFFFAOYSA-N	305.411	0.817	0	40	DCAB	
O=C(NCc1ccco1)C(=O)NC[C@]1(O)CCCc2occc21	1565523534	QDGPGJCQULEJBE-MRXNPFEDSA-N	318.329	0.829	0	40	DCAB	
O=C([C@@H]1CCOC1)N1C[C@@H]2OCCN(Cc3cccnc3)[C@@H]2C1	1565554198	TUEQUYWRVNWORV-OAGGEKHMSA-N	317.389	0.530	0	40	DCAB	
CN(C)C(=O)NC1CC2(CCN(C(=O)Cc3ccn(C)n3)C2)C1	1565547695	WHEONKFQMXFCQV-UHFFFAOYSA-N	319.409	0.615	0	40	DCAB	
COCCN1C(=O)CCC12CCN(C(=O)c1csnn1)CC2	1565548583	FMCNWFNQKVGERF-UHFFFAOYSA-N	324.406	0.782	0	40	DCAB	
O=S(=O)(NCCCOc1ccccc1F)N1CCOCC1	40488248	HPQVGSDPLYGGJC-UHFFFAOYSA-N	318.370	0.761	0	40	DCAB	
O=C(CNc1c(NCc2ccncc2)c(=O)c1=O)N1CCCC1	101691279	LAJJDKRBRKEJDL-UHFFFAOYSA-N	314.345	0.324	0	40	DCAB	
CCCNC(=O)[C@@H](C)NC(=O)CNC(=O)COc1ccccc1	7627426	ARTLNEATTDSNQM-GFCCVEGCSA-N	321.377	0.213	0	40	DCAB	
COCCNC(=O)CNS(=O)(=O)C1=Cc2ccccc2CC1	12896483	PRTCWUSQANUCLQ-UHFFFAOYSA-N	324.402	0.656	0	40	DCAB	
C[C@@H]1C(=O)N(CC(=O)N2CCOCC2)C(=O)N1c1ccccc1	14169759	DDZINXFFTLUZTR-GFCCVEGCSA-N	317.345	0.703	0	40	DCAB	
COC(=O)[C@@]1(C)N[C@@H](c2ccc(F)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21	19460541	STPRPDBQGGFLRO-YWDSYVAPSA-N	320.320	0.633	0	40	DCAB	
COC(=O)/C=c1/sc2n(c1=O)CN(C1CCCCCC1)CN=2	19859444	BYSNKQJWZZYZBH-XYOKQWHBSA-N	323.418	0.436	0	40	DCAB	
O=S1(=O)C[C@H](O)[C@@H](N2CCN(c3ccc(F)cc3)CC2)C1	20650552	STXMHHKAALOWCT-KBPBESRZSA-N	314.382	0.106	0	40	DCAB	
CCOCCOC(=O)CNC1=NS(=O)(=O)c2ccccc21	21838959	ROZKYDZCVSPMBC-UHFFFAOYSA-N	312.347	0.305	0	40	DCAB	
CC(=O)N[C@@H](C)C(=O)Nc1ccc(NS(C)(=O)=O)c(C)c1	32355439	JYFOMENEHKCXCV-VIFPVBQESA-N	313.379	0.830	0	40	DCAB	
C[C@@H](c1nc(N)nc(N(C)C)n1)N1CCC2(CC1)OCCO2	32825297	LJKCVTFCOIONMZ-JTQLQIEISA-N	308.386	0.420	0	40	DCAB	
Cc1ccc(S(=O)(=O)N(C)CCCC(=O)O)cc1C(N)=O	37420004	DIASUBQOHXQBRS-UHFFFAOYSA-N	314.363	0.579	0	40	DCAB	
CC(C)S(=O)(=O)NC1=NCN(CCc2ccccc2)CN1	40387353	WUZZFTGBYYQZAW-UHFFFAOYSA-N	310.423	0.733	0	40	DCAB	
COC(=O)CNC(=O)c1ccc(NC(=O)N2CCOCC2)cc1	43849439	OBQHEYUIKFEYID-UHFFFAOYSA-N	321.333	0.454	0	40	DCAB	
COc1cc(OC)cc(C(=O)NC[C@H]2CCS(=O)(=O)C2)c1	44456477	LXOSPFRYMYMXJM-SNVBAGLBSA-N	313.375	0.868	0	40	DCAB	
CN(Cc1cccnc1)C(=O)CN1C(=O)N[C@](C)(C2CC2)C1=O	44515390	QALUTJICXSPXFZ-MRXNPFEDSA-N	316.361	0.761	0	40	DCAB	
O=C(NC1CCCCC1)c1nc(CC(=O)N2CCOCC2)no1	44894053	KIALNDMQRDQXOS-UHFFFAOYSA-N	322.365	0.533	0	40	DCAB	
CC(C)Sc1ncccc1C(=O)NCCS(N)(=O)=O	56863140	WMBLCAMRYISCFY-UHFFFAOYSA-N	303.409	0.600	0	40	DCAB	
O=C(NC[C@H]([C@H]1CCOC1)N1CCOCC1)Nc1cn[nH]c1	65433704	NHKNIDGUKJZDOB-WCQYABFASA-N	309.370	0.269	0	40	DCAB	
CC(C)c1nc(CC(=O)N2CCCN(CC(N)=O)CC2)cs1	65477327	ISDYUSJEDFFOMS-UHFFFAOYSA-N	324.450	0.829	0	40	DCAB	
CN(CC(=O)N1CCC[C@H](n2cccn2)C1)c1cnccn1	69349689	MQSHXRMZKYPGHU-ZDUSSCGKSA-N	300.366	0.973	0	40	DCAB	
CCc1nc2n(n1)C[C@@H](NCC(=O)N(C)Cc1ccco1)CC2	69700065	YPOQXYAIFTXUBK-LBPRGKRZSA-N	317.393	0.997	0	40	DCAB	
Cc1cnn(C[C@H]2CCCN2CCC(=O)N2CCOCC2)c1	70039490	ROUYNXWPQUHRSW-OAHLLOKOSA-N	306.410	0.905	0	40	DCAB	
COC(=O)C1=C2C(=O)N[C@@H](C)CN2C(=O)N[C@H]1c1ccccc1	72238857	RWSCTWGDAJEWOA-CABZTGNLSA-N	315.329	0.698	0	40	DCAB	
CC(C)(O)CN1CCN(C(=O)CCNCC(F)(F)F)CC1	72269919	WGUMGBKJSXRSEW-UHFFFAOYSA-N	311.348	0.444	0	40	DCAB	
CC(C)S(=O)(=O)N1CC[C@H](NCc2nccn2C)[C@H](C)C1	72300626	PNJKVODPIZYTSN-OLZOCXBDSA-N	314.455	0.958	0	40	DCAB	
CSCC[C@](C)(O)CNC(=O)C(=O)Nc1cc(C)on1	75157608	QLXLAZFVXNPJAW-LBPRGKRZSA-N	301.368	0.542	0	40	DCAB	
NS(=O)(=O)CCNC(=O)[C@@H]1C[C@@H]1c1cccc(F)c1F	76082807	VNRVETVBUQRRCA-RKDXNWHRSA-N	304.318	0.473	0	40	DCAB	
CC(=O)N1CCCN([C@H]2CN(Cc3ncc[nH]3)C[C@H]2C)CC1	89937264	DNCHFYDQPFATCK-HIFRSBDPSA-N	305.426	0.784	0	40	DCAB	
O=C(NCc1ccco1)NC[C@@H]1CCC[C@]12NC(=O)NC2=O	95405185	USZLQXWLHUZDKG-XPTSAGLGSA-N	306.322	0.457	0	40	DCAB	
O=C(CO)N1CC[C@H](F)[C@@]2(CCN(C(=O)c3ccco3)C2)C1	96078734	QJKBGQVEWVAFKG-WFASDCNBSA-N	310.325	0.675	0	40	DCAB	
O=C(CCO)N1CC[C@]2(C[C@H](Nc3ncccc3F)CO2)C1	96220113	HUJXDOXXTXMLSI-NHYWBVRUSA-N	309.341	0.775	0	40	DCAB	
Cc1cc(O)cc(=O)n1CC(=O)Nc1ccc(C(N)=O)cc1	96231463	VHHPUISOZPDKMH-UHFFFAOYSA-N	301.302	0.600	0	40	DCAB	
Cc1cnc(N2CCCn3cnc(COCCO)c3C2)nc1	96259966	CBLREJLSGVQHHJ-UHFFFAOYSA-N	303.366	0.901	0	40	DCAB	
O=C(Cn1nc2n(c1=O)CCCC2)NCc1ccc(F)cc1	98211228	RGXOULARZSZLCL-UHFFFAOYSA-N	304.325	0.837	0	40	DCAB	
O=c1c2sccc2nc2n1[C@H]1CS(=O)(=O)C[C@H]1S2	98212122	OTKMRDUHEXIDPQ-NKWVEPMBSA-N	300.386	0.902	0	40	DCAB	
CCOC(=O)c1ccc(NC(C)=C2C(=O)NC(=O)NC2=O)cc1	101043887	ROJZBJQDYJXSRB-UHFFFAOYSA-N	317.301	0.915	0	40	DCAB	
C[C@@H](NC(=O)CCn1ccc(=O)[nH]c1=O)[C@H]1C[C@H]2CC[C@H]1C2	103519292	USKHDVXOKRLKAH-MROQNXINSA-N	305.378	0.868	0	40	DCAB	
COc1ccccc1C(=O)NN1C(=O)[C@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C1=O	104567406	DUDMCOLAOVMIEZ-NDBYEHHHSA-N	314.297	0.278	0	40	DCAB	
Cc1nc(CN2CC[C@H]3[C@H]2CC(=O)N3CC(=O)N(C)C)cs1	107800299	GGSHRTDJOZTWFY-QWHCGFSZSA-N	322.434	0.715	0	40	DCAB	
CNC(=O)[C@@H]1COC2(CN(C(=O)c3cc(C)oc3C)C2)CN1C	247965568	HPVAEGREOYLZKP-ZDUSSCGKSA-N	321.377	0.168	0	40	DCAB	
CCN1CC[C@H]2[C@@H](C1)OCCN2C(=O)CCOCC(F)F	252510191	ZDIYFXSVQWQYBN-NWDGAFQWSA-N	306.353	0.980	0	40	DCAB	
CC[C@H](C)N(CCO)S(=O)(=O)c1cc(C(=O)NC)n(C)c1	314505125	SGUFWXCLPQXVAI-JTQLQIEISA-N	317.411	0.166	0	40	DCAB	
COCC(=O)NC[C@@H]1CN(C(=O)[C@@H]2C[C@H]2C)Cc2ccnn21	575406511	YDMNNLZMSAJIGX-RAIGVLPGSA-N	306.366	0.185	0	40	DCAB	
O=C(C1CC(O)C1)N1Cc2[nH]nc(COc3cccnc3)c2C1	1565545843	MURZPSNPQKZWHP-UHFFFAOYSA-N	314.345	0.997	0	40	DCAB	
Cc1c(C(=O)N2CC[C@H]3COCC(=O)N(C)[C@H]3C2)cnn1C	2037984770	NJCSLISEBLRZNS-AAEUAGOBSA-N	306.366	0.048	0	40	DCAB	
COc1cc(N2CCC[C@H](NS(=O)(=O)C3CC3)C2)ncn1	2086884651	CQUBVYGEHJUNAS-JTQLQIEISA-N	312.395	0.536	0	40	DCAB	
COc1ccc(N2C[C@@H](C(=O)NCCO)CC2=O)cc1Cl	12408304	MSSFYQOYJDMLIM-VIFPVBQESA-N	312.753	0.810	0	40	DCAB	
O=C(CN1CCN(CC(=O)N2CCCCCC2)CC1)NC1CC1	61798328	AIHSBGROZCKPGX-UHFFFAOYSA-N	322.453	0.285	0	40	DCAB	
CN(C(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O)[C@@H]1CCS(=O)(=O)C1	170626204	XGVURVQFZYSRLN-ROHXPCBUSA-N	313.375	0.155	0	40	DCAB	
Cc1ccc(S(=O)(=O)NC[C@@H]2CCCCN2)cc1C(N)=O	44492846	PZWPCJVFRDBUBF-NSHDSACASA-N	311.407	0.514	0	40	DCAB	
CCOC(=O)[C@H]1CCCCN1S(=O)(=O)NC[C@@H]1CCCO1	58215964	IEFDYUBWFWZEQZ-NWDGAFQWSA-N	320.411	0.417	0	40	DCAB	
COC(=O)N[C@H](CC(C)C)C(=O)N1CCC[C@@H](NC(C)=O)C1	58379838	BQPDNQKODHZRLM-CHWSQXEVSA-N	313.398	0.884	0	40	DCAB	
CCNC(=O)C[C@H]1C(=O)N(c2ccccc2)C(=O)N1CCOC	5028468	VSOBJSGDSDGSQR-ZDUSSCGKSA-N	319.361	0.996	0	40	DCAB	
COCCN1CC[C@@H](N(Cc2nnc(C3CC3)n2C)C(C)=O)C1	84671390	DGLCNADAKMYFHS-CQSZACIVSA-N	321.425	0.762	0	40	DCAB	
c1ccn2c(C3CCN(c4ccc5nnnn5n4)CC3)nnc2c1	14250501	KPVBSOCDFWWIKL-UHFFFAOYSA-N	321.348	0.946	0	40	DCAB	
O=C(NCCCn1ccnc1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1	5452519	DSUDCBWCGPJSLG-UHFFFAOYSA-N	313.317	0.233	0	40	DCAB	
O=C(c1cc[nH]n1)N1CCc2c(nc(N3CCCC3)[nH]c2=O)C1	72346944	CNVYYQYKQNBJGO-UHFFFAOYSA-N	314.349	0.292	0	40	DCAB	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)NCCOC[C@@H]2CCOC2)C1	68943817	WVWXRWUEQHURLH-HZSPNIEDSA-N	320.455	0.852	0	40	DCAB	
Cc1cccc(C)c1NC(=O)CNC(=O)CN1CSCC1=O	17855294	LAHSPZYPWUKEAV-UHFFFAOYSA-N	321.402	0.891	0	40	DCAB	
C[C@@H](O)CN1CCN(C(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)CC1	69899352	AWKBUITWWKKJDP-ZIAGYGMSSA-N	323.437	0.303	0	40	DCAB	
CCO[C@H]1C[C@@H]1C(=O)N1CCN(c2nccc(OC)n2)CC1	71819948	LIVXEFXIURBVLD-RYUDHWBXSA-N	306.366	0.559	0	40	DCAB	
CNC(=O)Cn1cnc(NC(=O)Cc2ccc(Cl)cc2)n1	72296984	ZXSWVKXYQFZGDL-UHFFFAOYSA-N	307.741	0.859	0	40	DCAB	
CCS(=O)(=O)N1CCN(CCNC(=O)OC(C)(C)C)CC1	89274363	CDCJNEWWYBHGRY-UHFFFAOYSA-N	321.443	0.478	0	40	DCAB	
CN(C[C@@H]1CN(CCn2cccn2)CCO1)c1cccnn1	89340295	DCXSISBECPPKQS-CQSZACIVSA-N	302.382	0.510	0	40	DCAB	
COc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)[C@@]1(CO)C=C[C@@]2(C)O1	408733370	HNPPAPOMVJEDFE-KFZJALRRSA-N	315.325	0.891	0	40	DCAB	
COCCCNC(=O)[C@H]1OCC(=O)N(C)[C@H]1c1ccccc1F	72241631	ZPEDXUCKEZKQPU-GJZGRUSLSA-N	324.352	0.877	0	40	DCAB	
CC(C)C[C@H]1OCCC[C@@H]1NC(=O)NCCS(C)(=O)=O	187701698	IYYKJWWBRCIILJ-NWDGAFQWSA-N	306.428	0.924	0	40	DCAB	
Cc1n[nH]c(C)c1CCC(=O)N1CCN(S(C)(=O)=O)CC1	72240442	NDCUOMHJBBLHKB-UHFFFAOYSA-N	314.411	0.063	0	40	DCAB	
Cc1c(CN(C)c2ccnc(N3CCOCC3)n2)cnn1C	562502904	FAXISVGRYAADTE-UHFFFAOYSA-N	302.382	0.992	0	40	DCAB	
CC(=O)N[C@@H](CC(=O)NCC(=O)NC1CC1)c1ccc(C)cc1	39985571	QMQZHGTWVQBZES-HNNXBMFYSA-N	317.389	0.957	0	40	DCAB	
CC1(C)[C@@H](C(=O)N2CCCN(c3ncccn3)CC2)[C@H]1C(=O)O	71282794	PBWBEQRKDUJXGR-NEPJUHHUSA-N	318.377	0.872	0	40	DCAB	
Cc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](C(N)=O)CC(=O)N3)cc1	40400551	HOJVVRIWMDDLIX-VIFPVBQESA-N	313.317	0.733	0	40	DCAB	
CC(C)[C@@H](C)NC(=O)C1CCN(S(=O)(=O)N(C)C)CC1	225204268	PJVDRUBOKZTLQT-LLVKDONJSA-N	305.444	0.666	0	40	DCAB	
CN1Cc2ccc(NC(=O)[C@H]3CSCCC(=O)N3)cc2C1=O	226753297	XFMOGZZAIUSSGD-GFCCVEGCSA-N	319.386	0.832	0	40	DCAB	
CC1(C)CN(S(=O)(=O)c2cncc(F)c2)CC[S@@]1=O	96475487	VIDFCJSBYCNFAQ-GOSISDBHSA-N	306.384	0.752	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CC12CCN(C(=O)c1ccno1)CC2	96238308	WKVLSKIMXVXTHL-JTQLQIEISA-N	313.379	0.466	0	40	DCAB	
CC(=O)N1CCO[C@@H]2CN(C(=O)c3ccccn3)CC[C@@H]2C1	96082396	VDKNGZWMBLNRMW-UKRRQHHQSA-N	303.362	0.791	0	40	DCAB	
O=S(=O)(C1CC1)N1CCn2c(Cn3cccn3)cnc2C1	96201125	NQPPRSDJTRZZAN-UHFFFAOYSA-N	307.379	0.436	0	40	DCAB	
COCC(=O)N1CCC2(CC1)NC(=O)C[C@H]2c1cnn(C)c1	96199833	PZDHRLMRCVDCFD-LBPRGKRZSA-N	306.366	0.031	0	40	DCAB	
Cc1cn([C@H]2CCN(c3ncccn3)C[C@]2(C)O)c(O)nc1=O	257227149	FNXQTVJADPSVTE-NHYWBVRUSA-N	317.349	0.250	0	40	DCAB	
CCOC(=O)c1cnc(S[C@H](C)c2nnnn2C)nc1N	390834090	RRVYLVHCTKXNFV-ZCFIWIBFSA-N	309.355	0.612	0	40	DCAB	
COC(=O)CNC(=O)/C=C/S(=O)(=O)c1ccc(Cl)cc1	14000499	ZSIDGPXYABVPPS-VOTSOKGWSA-N	317.750	0.917	0	40	DCAB	
C[C@@H]1CCC[C@H](NC(=O)COC(=O)c2cc(=O)[nH]c(=O)[nH]2)[C@@H]1C	6049247	NHELRXVCDFDFDQ-BBBLOLIVSA-N	323.349	0.161	0	40	DCAB	
CC(=O)N1C[C@@H]2C[C@H](C)N(c3ncnc4ncn(C)c34)[C@H]2C1	1888842860	RTBQPYWTLDXHIE-DLOVCJGASA-N	300.366	0.809	0	40	DCAB	
Cc1cc(C)nc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)n1	1888879324	QOPLGNBHNIOSLV-UHFFFAOYSA-N	320.374	0.671	0	40	DCAB	
CC(C)N1CCC[C@]2(CC1)Cc1c(n(C)c(=O)n(C)c1=O)O2	2037846394	PVMMITSHXDYEHB-INIZCTEOSA-N	307.394	0.652	0	40	DCAB	
CN(C)CCCNC(=O)C(=O)Nc1ccc2c(c1)OCCO2	5250974	KITQVAAFWUKRHR-UHFFFAOYSA-N	307.350	0.464	0	40	DCAB	
CNS(=O)(=O)Cc1ccc(CNC(=O)c2cnccn2)cc1	30963024	WUZGJPYSQBSKRL-UHFFFAOYSA-N	320.374	0.456	0	40	DCAB	
Cc1ccc(N2N=C(C(=O)NCc3ccccn3)NCC2=O)cc1	32646578	YRJCSDOTSKJVGB-UHFFFAOYSA-N	323.356	0.956	0	40	DCAB	
CS(=O)(=O)Nc1cccc(NC(=O)c2ccc(=O)[nH]c2)c1	32769686	NIMHMNRUUAYYNL-UHFFFAOYSA-N	307.331	0.999	0	40	DCAB	
CCN(CC(=O)Nc1ccccc1OC)Cc1n[nH]c(O)n1	92616920	WTWCEMZZEMSISC-UHFFFAOYSA-N	305.338	0.980	0	40	DCAB	
CSC[C@H](C)C(=O)NC[C@H]1CCC[C@@H]1NS(C)(=O)=O	79094060	LLWQHYUCNDSJHH-AXFHLTTASA-N	308.469	0.820	0	40	DCAB	
C[C@H]1CN(CCNS(=O)(=O)N2CCCCCC2)C[C@H](C)O1	41892520	JERHQYPGHPSRQN-KBPBESRZSA-N	319.471	0.806	0	40	DCAB	
CCn1nc(C)c2nc(C)nc(NCC(=O)N3CCOCC3)c21	57312577	XUUNUHIPGMNCRC-UHFFFAOYSA-N	318.381	0.734	0	40	DCAB	
C[C@@H](Cc1ccco1)NC(=O)[C@H]1CCCN1S(C)(=O)=O	48229906	DCRKDMBNJDBILQ-CMPLNLGQSA-N	300.380	0.751	0	40	DCAB	
O=C(CNS(=O)(=O)c1cccs1)NC[C@@H]1CCCCO1	49121015	FCWQRUODNMGBHJ-JTQLQIEISA-N	318.420	0.712	0	40	DCAB	
CN(Cc1ccccc1)S(=O)(=O)[C@H]1CCS(=O)(=O)C1	5012179	JBNWQZWBRCKWBY-LBPRGKRZSA-N	303.405	0.635	0	40	DCAB	
CCCn1nnnc1CN1CCN(c2nccc(OC)n2)CC1	65540511	OROLPCSLYRXXDF-UHFFFAOYSA-N	318.385	0.204	0	40	DCAB	
Nc1nc(SCC(=O)NC[C@@H]2COc3ccccc3O2)n[nH]1	4957841	ZOVBEWXBUPBVRP-MRVPVSSYSA-N	321.362	0.435	0	40	DCAB	
Cc1nccn1-c1cc(CNC(=O)C2=NNC(=O)CC2)ccn1	71851695	QPNYEOMKTVVNJP-UHFFFAOYSA-N	312.333	0.458	0	40	DCAB	
Cc1ccc(C(=O)N2CCC(N3CCC[C@H]3C(N)=O)CC2)n1C	69744538	GSKCWDFLEPTXFX-AWEZNQCLSA-N	318.421	0.888	0	40	DCAB	
Cc1nc(C)n(C[C@@H]2CCCCN2CCN2C(=O)CNC2=O)n1	69949716	WMHPMPVJBXNWPV-ZDUSSCGKSA-N	320.397	0.301	0	40	DCAB	
O=C(NCCO)c1ccc2nc(N3C(=O)CCC3=O)sc2c1	33557091	BNFJIGGELPTFAG-UHFFFAOYSA-N	319.342	0.672	0	40	DCAB	
COCCCNC(=O)[C@H](C)NS(=O)(=O)c1ccccc1	33793558	ASMFFBHWUSOEED-NSHDSACASA-N	300.380	0.506	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)C1(CO)CO	218086059	DJAFARYWRFBDME-QWHCGFSZSA-N	300.376	0.567	0	40	DCAB	
CC(=O)N1CCC(C(=O)NCCNC(=O)c2cccs2)CC1	46200485	ZUEMYPWWROJZNW-UHFFFAOYSA-N	323.418	0.853	0	40	DCAB	
Cc1cnc(N2CCN3C[C@H](OCCN(C)C)C[C@H]3C2)nc1	96183170	FJHHFGFVUREYJA-LSDHHAIUSA-N	305.426	0.626	0	40	DCAB	
C[C@H](C(=O)N[C@@H]1CCC[C@H]1O)N1C(=O)[C@H]2CCCC[C@H]2C1=O	331799368	LPZVQXVORJMEER-UJPOAAIJSA-N	308.378	0.580	0	40	DCAB	
O=C(c1ccco1)N1C[C@@H]2OCCN(C[C@@H]3CCCO3)[C@@H]2C1	96246483	SHDKBWQMIDQNIX-GUTXKFCHSA-N	306.362	0.984	0	40	DCAB	
O=S(=O)(C1CC1)N1CCc2ncnc(N3CCCC3)c2CC1	96255462	JJRCSVKIEOBPNS-UHFFFAOYSA-N	322.434	0.970	0	40	DCAB	
CC[C@]1(C(=O)OC)N[C@H](c2ccco2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	231643642	YZMXQGOFSZBNHR-CZFOOCMKSA-N	306.318	0.477	0	40	DCAB	
Cc1cccc(NC[C@H]2CCN(CC(=O)N3CCOCC3)C2)n1	97200852	XEJKHJKLSVJHCT-OAHLLOKOSA-N	318.421	0.983	0	40	DCAB	
CC1CCC(N2CCN(CCNS(C)(=O)=O)CC2)CC1	96406631	CQEXXACWHLLBRH-UHFFFAOYSA-N	303.472	0.732	0	40	DCAB	
O=C1C[C@H]2c3ccccc3[C@H]1[C@@H]1C(=O)N(c3ncn[nH]3)C(=O)[C@@H]12	245227775	PBKAZFMLMDKALA-SQNXGDPESA-N	308.297	0.764	0	40	DCAB	
O=C(c1ccncc1)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1	257221057	DNHYZVJJQBFZBN-CHWSQXEVSA-N	311.332	0.998	0	40	DCAB	
Cn1nc(-c2cnccn2)cc1CNC(=O)N1CCNC1=O	253471219	BNPQUWMTEQRTCQ-UHFFFAOYSA-N	301.310	0.112	0	40	DCAB	
O=C(N[C@@H]1CCCC[C@@H](N2CCOCC2)[C@@H]1O)c1cccnc1	257235771	GZJNPQAHACRRDK-BZUAXINKSA-N	319.405	0.816	0	40	DCAB	
CN(C(=O)C1CCOCC1)C1CN(c2ccc3nncn3n2)C1	585592640	MCOKHTWGTZQYPO-UHFFFAOYSA-N	316.365	0.198	0	40	DCAB	
CO[C@H](CNC(=O)N1C[C@H]2CS(=O)(=O)C[C@H]2C1)C(C)(C)C	1548451643	QTIASWZKVNFJII-GRYCIOLGSA-N	318.439	0.734	0	40	DCAB	
C[C@@H]1COCCN1C(=O)Cn1nc(-c2cccs2)oc1=O	44916757	FUTLUXIREFDPGN-SECBINFHSA-N	309.347	0.812	0	40	DCAB	
CCOC(=O)c1ccc(-n2nc3nc(N)[nH]c(=O)c3n2)cc1	16943298	AZTRITPMWHSZNR-UHFFFAOYSA-N	300.278	0.263	0	40	DCAB	
COC(=O)[C@]1(C)N[C@H](c2cccc(F)c2)[C@H]2C(=O)N(C)C(=O)[C@@H]21	19460633	NIWNVXFRJIUCRS-XSUJLISDSA-N	320.320	0.633	0	40	DCAB	
COCC(=O)N1C[C@H](c2ccccc2)[C@H]2OCC(=O)NC[C@H]21	2037983814	HAZQXKOQFDXQPT-XJKCOSOUSA-N	304.346	0.142	0	40	DCAB	
CNC(=O)CN1CCC2(CCCN(C(=O)[C@H]3CCOC3)C2)CC1	1565555671	MYGKZXDKQVXJDI-AWEZNQCLSA-N	323.437	0.474	0	40	DCAB	
CCCCNCCn1c(C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12	7425483	SEDGJQFHHYIULO-UHFFFAOYSA-N	318.381	0.374	0	40	DCAB	
O=C(CN1CCO[C@@H]2[C@H](Cn3cccn3)CC[C@@H]21)N1CCCC1	2055719459	JABNPIVLWLPLEQ-YQQAZPJKSA-N	318.421	0.985	0	40	DCAB	
CNC(=O)[C@]1(n2cccn2)CCCN(C(=O)c2ncccn2)C1	2055771471	APUCCWQJHDCJNI-HNNXBMFYSA-N	314.349	0.051	0	40	DCAB	
COc1cc(C(=O)N2CC[C@@]3(C2)Cn2ccnc2CN3C)on1	2055781562	OJFQNRREOWQPEB-HNNXBMFYSA-N	317.349	0.610	0	40	DCAB	
O=C(NCC[C@H]1C[C@H]2CC[C@H]1C2)C1=NN(CCO)C(=O)CC1	101882606	MXXZNTNUGOHADO-AVGNSLFASA-N	307.394	0.900	0	40	DCAB	
Nc1nccnc1C(=O)Nc1ccc(N2CCNC(=O)C2)cc1	32913501	ZWBSAWBSYXLWFD-UHFFFAOYSA-N	312.333	0.247	0	40	DCAB	
CN1C(=O)CC[C@H](C(=O)OCC(=O)C2CC2)[C@@H]1c1cnn(C)c1	78813956	HNRGEOIFTNXETC-WFASDCNBSA-N	319.361	0.852	0	40	DCAB	
COCCN1CCN(CC(=O)NCCc2ccccc2C)CC1	69952152	DTCOYCRWWGDVLN-UHFFFAOYSA-N	319.449	0.918	0	40	DCAB	
NC(=O)[C@@H]1CCN(C(=O)C2CCN(CC(F)(F)F)CC2)C1	53894878	KIKCXUFVKRIKRA-SNVBAGLBSA-N	307.316	0.595	0	40	DCAB	
Cc1ccc(CNC(=O)Cn2nnc3ccccc3c2=O)n1C	23575941	CIYBYJDYBQAQDO-UHFFFAOYSA-N	311.345	0.755	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)N[C@@]1(C)CCS(=O)(=O)C1	23743544	NXKBDARMDKQCGR-JTQLQIEISA-N	308.381	0.147	0	40	DCAB	
O=C(O)c1nccnc1C(=O)Nc1n[nH]c(C(F)(F)F)n1	72401323	ZJIVMFLXSYKWSY-UHFFFAOYSA-N	302.172	0.564	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)N[C@H](C)Cn2cccn2)C[C@@H](C)O1	106058180	QFZSWKZZCVWCJR-UTUOFQBUSA-N	302.400	0.215	0	40	DCAB	
CC(=O)N1CCN(C(=O)CCNC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)CC1	106670295	QAEPJPFCZISRTB-SOUVJXGZSA-N	321.421	0.620	0	40	DCAB	
C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1cnn(C)c1)C2=O	25305474	YEYQIEORMVALHO-ZUZCIYMTSA-N	319.365	0.859	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)NCCNC(=O)c1ccco1	12737600	ZPSTVIFOZQXEFA-UHFFFAOYSA-N	313.335	0.593	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(=O)[C@@H](C)n2cccn2)c2ccccc2O1	28488911	VKBQEXNAAWCKLA-RISCZKNCSA-N	314.345	0.984	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)NCCN2CCC[C@@H](C)C2)C[C@@H](C)O1	46035202	FMCSATAFCSYAIG-MCIONIFRSA-N	319.471	0.662	0	40	DCAB	
C[C@@H](Cc1ccco1)NC(=O)NC[C@@H]1CCS(=O)(=O)C1	48853098	IARGFUCQMZSLDM-QWRGUYRKSA-N	300.380	0.945	0	40	DCAB	
CC(C)n1c(SCC(=O)N2CCNC2=O)nnc1N(C)C	71799807	QBMYZYJLFSITFZ-UHFFFAOYSA-N	312.399	0.569	0	40	DCAB	
CNS(=O)(=O)CC(=O)NCCc1ccc(F)cc1Cl	83610191	GTRMKEJOJZHCSG-UHFFFAOYSA-N	308.762	0.687	0	40	DCAB	
CN(Cn1c(=S)nc2ncccn21)[C@@H]1CCS(=O)(=O)C1	14161912	BIVZCRVUEIFEIP-SECBINFHSA-N	313.408	0.337	0	40	DCAB	
O=C(COc1ccc2c(c1)CCC2)N[C@@H]1CCS(=O)(=O)C1	14181715	USEHEZZGPJPNGC-CYBMUJFWSA-N	309.387	0.857	0	40	DCAB	
CCNC(=O)NC(=O)CN(CCC1CCCCC1)CC(N)=O	65605083	IOJIQFCMRUECHU-UHFFFAOYSA-N	312.414	0.590	0	40	DCAB	
COc1cccc([C@@H]2C=C(C(=O)O)Nc3nnnn32)c1OC	4942706	RNIAIHCXEHGZRT-VIFPVBQESA-N	303.278	0.674	0	40	DCAB	
Cc1csc(NC(=O)CN2CCO[C@@H](Cn3cccn3)C2)n1	69392566	MTXPCSUPIJUDSX-GFCCVEGCSA-N	321.406	0.988	0	40	DCAB	
O=C(COC(=O)Cn1cc(C(F)(F)F)ccc1=O)NC1CC1	9454895	ZFLKJMKRZVXYHI-UHFFFAOYSA-N	318.251	0.689	0	40	DCAB	
CN(C)c1ccc(NC(=O)CN2CCN(CCO)CC2)cc1	19801766	BEJZNZMNWLHEKL-UHFFFAOYSA-N	306.410	0.301	0	40	DCAB	
C[C@H](COCC(F)(F)F)NC(=O)N1CCC(C(N)=O)CC1	71837295	ILYUZAXLJJPXQP-MRVPVSSYSA-N	311.304	0.861	0	40	DCAB	
CN(C)C[C@@H]1CN(CC(=O)N2CCc3ccccc32)CCO1	72267641	LIFFOYXWKRHLBE-OAHLLOKOSA-N	303.406	0.838	0	40	DCAB	
C[C@H]1CN(C)CCN1C(=O)Cn1nc(O)c2ccccc2c1=O	89938103	ICSHNYNSXRCEFJ-NSHDSACASA-N	316.361	0.265	0	40	DCAB	
Cc1cn2c(n1)CC[C@H](NC(=O)C1CCN(C(N)=O)CC1)C2	75573004	VFBJSSNIXFQMGF-LBPRGKRZSA-N	305.382	0.413	0	40	DCAB	
CN(CC(=O)NC(C)(C)C)Cn1nc2n(c1=O)CCCCC2	21995753	GZPQJPAGIMGACT-UHFFFAOYSA-N	309.414	0.575	0	40	DCAB	
O=C(Nc1ccc2cn[nH]c2c1)C1CN(S(=O)(=O)C2CC2)C1	70839329	HNGNXQBROQRNAZ-UHFFFAOYSA-N	320.374	0.925	0	40	DCAB	
Cn1c(=O)c2ccc(C(=O)Nc3ccncc3)nc2n(C)c1=O	24656316	JBAVQRMFVHITKI-UHFFFAOYSA-N	311.301	0.280	0	40	DCAB	
Cc1nc2c([nH]1)CC[C@H](C(=O)NCCCN1CCOCC1)C2	225516645	ROJNWNDJQTUPNM-ZDUSSCGKSA-N	306.410	0.662	0	40	DCAB	
NC(=O)CONC(=O)COc1ccc(Br)cc1	89508882	SPXGOOMGUMQXFY-UHFFFAOYSA-N	303.112	0.361	0	40	DCAB	
CN(Cc1cc[nH]n1)C(=O)[C@@H]1CC[C@@H](C(F)(F)F)NC1=O	330736890	MNYJBSOOEMAOAN-BDAKNGLRSA-N	304.272	0.825	0	40	DCAB	
CC(C)N1CCOC[C@@]2(CN(C(=O)c3ccnnc3)CCO2)C1	96229383	VEEMBCPHPRAMQF-INIZCTEOSA-N	320.393	0.428	0	40	DCAB	
CS(=O)(=O)N1CCC12CCN(C(=O)c1cnccn1)CC2	96078012	CKSPNIBHBVFDAI-UHFFFAOYSA-N	310.379	0.117	0	40	DCAB	
O=C(C1CCOCC1)N1C[C@@H]2CN(c3ncccn3)C[C@H]2C1	96054031	GOMPRWREZDARTB-ZIAGYGMSSA-N	302.378	0.798	0	40	DCAB	
COCCNC(=O)[C@H]1CN(Cc2cc(C)on2)Cc2ccnn21	247878595	BFZAKLZWKWPAHP-CQSZACIVSA-N	319.365	0.499	0	40	DCAB	
Cc1cc(O)nc([C@H]2CN(CC3(O)CCOCC3)CCO2)n1	257333088	YABXVJRNTMNZAD-GFCCVEGCSA-N	309.366	0.405	0	40	DCAB	
CC(=O)NCC(=O)N1CC[C@H](Oc2cccc(F)c2)[C@@](C)(O)C1	257299717	RRFKOOBLNPKQGU-HOCLYGCPSA-N	324.352	0.693	0	40	DCAB	
CN1CCN(C(=O)CCOc2ccccc2F)C[C@H]1C(N)=O	257338980	YZRTVVUUEXJCEQ-LBPRGKRZSA-N	309.341	0.223	0	40	DCAB	
CC1(C)CN(S(C)(=O)=O)C[C@@H]2CN(C3CCC3)CCN21	253399481	JMFBIJQVPBIEPS-ZDUSSCGKSA-N	301.456	0.579	0	40	DCAB	biogenic,in-vitro
Cc1cn(C)c([C@@H]2CCCN2S(=O)(=O)c2cn(C)cn2)n1	257277949	OADDAUMNBQNDQQ-NSHDSACASA-N	309.395	0.988	0	40	DCAB	
CC(C)(C(=O)N1CCO[C@@H](c2cnccn2)C1)n1cncn1	257215537	CQPYFRMDGHTOSH-GFCCVEGCSA-N	302.338	0.403	0	40	DCAB	
COCC(=O)N1Cc2ccnn2[C@H](C(=O)NC2CCCC2)C1	575403545	GIIKZQVFSCHMLD-ZDUSSCGKSA-N	306.366	0.472	0	40	DCAB	
NC(=O)C[C@]1(O)COCCN(C(=O)c2cccc(Cl)c2)C1	585280374	GHKHCQNFHNEVND-CQSZACIVSA-N	312.753	0.419	0	40	DCAB	
COc1ccccc1CCC(=O)NC[C@@H]1COC[C@@H](OC)[C@H]1O	585287216	UVTVSGRBKMJNDB-UNEWFSDZSA-N	323.389	0.766	0	40	DCAB	
COC[C@H]1CC2(CCN(C(=O)c3ccnn3C)CC2)CN1C	585103530	IMEGPEIPGVSMAB-CYBMUJFWSA-N	306.410	0.993	0	40	DCAB	
CO[C@@H]1COC[C@@H](CNC(=O)COc2ccc(C)cc2)[C@@H]1O	643585671	XOWPNTWDMNRDBI-XPKDYRNWSA-N	309.362	0.512	0	40	DCAB	
O=C([C@@H]1CN(c2ncnc3c2CCC3)CCO1)N1CCCC1	1889095502	PWSLAMKLPLPBJZ-AWEZNQCLSA-N	302.378	0.793	0	40	DCAB	
COCCNC(=O)[C@@H]1CCc2c(C(=O)NC(C)C)ncn2C1	2055714749	QAFFDSXOVKJDAZ-LLVKDONJSA-N	308.382	0.346	0	40	DCAB	
COc1ccccc1CNC(=O)C(=O)NC[C@@H](O)c1ccoc1	75171955	INHCSHTZAZFDJN-CYBMUJFWSA-N	318.329	0.754	0	40	DCAB	
COC(=O)CNC(=O)[C@@H](NC(=O)c1ccc(F)cc1)C(C)C	30693353	IGBWRVUUFHLTNC-ZDUSSCGKSA-N	310.325	0.869	0	40	DCAB	
O=C(CCn1nnc2ccccc2c1=O)NCc1nccs1	40539119	QKNBTGFBKVMPOC-UHFFFAOYSA-N	315.358	0.955	0	40	DCAB	
CC(=O)CCN1CCN(c2nnnn2-c2ccccc2)CC1	40511281	JWDZSNODZFWUIR-UHFFFAOYSA-N	300.366	0.763	0	40	DCAB	
CCc1c(C(=O)NCCNC(C)=O)cnn1-c1ccccn1	40513917	MNHJIPKQUISCIZ-UHFFFAOYSA-N	301.350	0.696	0	40	DCAB	
CC[C@@H](C)N1CNc2c(c(=O)[nH]c(=O)n2Cc2cccnc2)C1	20573679	RDVXPWICKWCMGC-LLVKDONJSA-N	315.377	0.963	0	40	DCAB	
O=C1NCCN(C(=O)C2CCOCC2)[C@@H]1Cc1ccccc1	20777643	WWWPLGDBEZBPQM-OAHLLOKOSA-N	302.374	0.983	0	40	DCAB	
COc1ccc(Cl)cc1N1CC[C@H](NS(N)(=O)=O)C1	102415530	SBSKAZJTPZSOKZ-VIFPVBQESA-N	305.787	0.720	0	40	DCAB	
COc1ccc(/C=C/C(=O)NN2CCN(C)CC2)cc1OC	2755466	AKUJTGQYQLBWJR-FNORWQNLSA-N	305.378	0.996	0	40	DCAB	
CCN(Cc1cccc2c1OCO2)C(=O)CSCC(N)=O	78732928	MZOGOBGAOOWIDY-UHFFFAOYSA-N	310.375	0.982	0	40	DCAB	
CCOC(=O)[C@H]1CCCN(S(=O)(=O)c2cnn(CC)c2)C1	2804046	OYDYWHIJSHLEFS-NSHDSACASA-N	315.395	0.867	0	40	DCAB	
NC(=O)Nc1ccc(C(=O)OCC(=O)NC[C@@H]2CCCO2)cc1	3408979	YDRHQRYRPVVPKR-LBPRGKRZSA-N	321.333	0.629	0	40	DCAB	
O=C(O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)cc1	4144143	QEFAKEKZWPNTQW-KZTGVZKYSA-N	315.281	0.190	0	40	DCAB	
Cc1cc(NC(=O)C2CC2)sc1C(=O)N1CCNC(=O)C1	22884668	SSBDASCTZULHIQ-UHFFFAOYSA-N	307.375	0.977	0	40	DCAB	
CC(C)(C)NC(=O)CNC(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12	54459744	WDJKTQUFYQZCBM-OTYXRUKQSA-N	313.423	0.471	0	40	DCAB	
Cc1ccc(C(=O)C[C@@H](NCCN2CCOCC2)C(=O)O)cc1	20432505	MOJLWWYEJCKKMF-OAHLLOKOSA-N	320.389	0.943	0	40	DCAB	
NC(=O)Cn1cc(NC(=O)NCc2ccc3c(c2)OCO3)cn1	43273275	AUFXXUYLOMNGHW-UHFFFAOYSA-N	317.305	0.419	0	40	DCAB	
O=C1c2ccccc2C(=O)N1CN1CCN(c2cnccn2)CC1	26662046	DFKHNVBDQFNGBK-UHFFFAOYSA-N	323.356	0.852	0	40	DCAB	
CC(C)c1noc([C@H](C)N2CCN(CC(=O)N(C)C)CC2)n1	58215900	XZEMLCVSMHYOOR-LBPRGKRZSA-N	309.414	0.960	0	40	DCAB	
Cn1c(=O)ccn(CC(=O)NCCc2ccc(Cl)cc2)c1=O	44918039	TVLQUEGQIJSUEC-UHFFFAOYSA-N	321.764	0.559	0	40	DCAB	
CCN1CCO[C@@H](CN2CCC[C@@H]2C(=O)NCC(F)(F)F)C1	58342979	QCCPKTMJYDMQIR-VXGBXAGGSA-N	323.359	0.850	0	40	DCAB	
CC(C)NC(=O)[C@H](c1ccccc1)N1CCS(=O)(=O)CC1	58429103	VYYMTQIOQVCNJM-AWEZNQCLSA-N	310.419	0.983	0	40	DCAB	
Cc1cc(CNC(=O)N2CCO[C@H](Cn3cccn3)C2)on1	171905426	YNHGIUHYUHWRHX-ZDUSSCGKSA-N	305.338	0.790	0	40	DCAB	
O=C(NCCc1cnn(-c2ccccc2)c1)c1ccc(=O)[nH]n1	12890067	MQVAZBLCZYZRAA-UHFFFAOYSA-N	309.329	0.928	0	40	DCAB	
CS(=O)(=O)N1CCC(NC(=O)NCc2ccco2)CC1	29318593	QEXSTGPAODPPBV-UHFFFAOYSA-N	301.368	0.503	0	40	DCAB	
C[C@H](CNC(=O)Cn1ccc(C(F)(F)F)n1)N1CCOCC1	46269345	GVUPSUSJDCNIIZ-SNVBAGLBSA-N	320.315	0.739	0	40	DCAB	
CC(C)(C)c1ccc2cc(C(=O)NC(C(N)=O)C(N)=O)[nH]c2c1	29823995	VIXYZULYHYTTGD-UHFFFAOYSA-N	316.361	0.534	0	40	DCAB	
O=S1(=O)CC[C@@H](CNCc2cnc(N3CCCC3)nc2)C1	48709555	MVWSWRGMLHYWQM-LBPRGKRZSA-N	310.423	0.601	0	40	DCAB	
CCCS(=O)(=O)NCc1cccc(OCC(=O)NC)c1	48959365	WPCKBJRIKVGHQB-UHFFFAOYSA-N	300.380	0.641	0	40	DCAB	
C[C@H](CNC(=O)NC1CCN(c2ncccn2)CC1)N(C)C	65439728	FKCWBLRJYJKPJJ-GFCCVEGCSA-N	306.414	0.695	0	40	DCAB	
O=C(NCCn1ccnc1)N1CCN(Cc2ccncc2)CC1	65451777	LMDQQUHXGVTDLX-UHFFFAOYSA-N	314.393	0.806	0	40	DCAB	
O=C(C[C@@H]1SC(=O)NC1=O)Nc1ccc(C(=O)O)c(O)c1	5347686	WJRFGKVAGHNMIO-QMMMGPOBSA-N	310.287	0.771	0	40	DCAB	
Cc1noc(CNC(=O)CCNS(=O)(=O)c2ccccc2)n1	71847376	JNBCOCPEQMSEIW-UHFFFAOYSA-N	324.362	0.363	0	40	DCAB	
Cc1nc2ccccc2n1CC(=O)NCCN1CCOCC1	19878144	KCQGIBSFIBQWKF-UHFFFAOYSA-N	302.378	0.793	0	40	DCAB	
CC(=O)N1CCC[C@H]1C(=O)Nc1n[nH]c(N2CCCCC2)n1	95394872	LAAXBKAGXJRIDZ-NSHDSACASA-N	306.370	0.744	0	40	DCAB	
Cc1noc([C@H]2CCCN(C(=O)[C@H](C)NS(C)(=O)=O)C2)n1	95955367	DSCZCODDMATLSJ-WPRPVWTQSA-N	316.383	0.022	0	40	DCAB	
CO[C@@H]1CC[C@H]2OCCN(S(=O)(=O)c3cnn(C)c3)[C@H]2C1	95974275	VPYKDQVNVUDRTC-KGYLQXTDSA-N	315.395	0.377	0	40	DCAB	
CCc1nc2n(n1)C[C@@H](NCC(=O)NCc1ccccn1)CC2	75603624	XGFONSYNKLTUQO-ZDUSSCGKSA-N	314.393	0.456	0	40	DCAB	
Cn1nccc1[C@@H](CO)NC(=O)c1csc(NC2CC2)n1	560502352	ZNPTUQPLZTUWST-SECBINFHSA-N	307.379	0.914	0	40	DCAB	
O=C(CN1CCOCC1)N1CCN(CCc2ccccn2)CC1	78429136	OEFSJNMXGPCBTM-UHFFFAOYSA-N	318.421	0.101	0	40	DCAB	
CCNC(=O)C[C@@H](NS(C)(=O)=O)c1ccc(OC)cc1	225954354	KMSRISXEATVBSN-GFCCVEGCSA-N	300.380	0.812	0	40	DCAB	
CCS(=O)(=O)C[C@]1(c2ccccc2F)OC[C@H](CO)O1	96531843	BCSFZYUDDUINKI-GWCFXTLKSA-N	304.339	0.821	0	40	DCAB	
CS(=O)(=O)C[C@]1(c2cccc(Cl)c2)OC[C@@H](CO)O1	96531638	GFEUGMOEACHTNY-NEPJUHHUSA-N	306.767	0.945	0	40	DCAB	
CCn1cc(N2C[C@@H](C(=O)N3CCSCC3)CC2=O)cn1	96101462	OWIBZHJZZXAKSI-NSHDSACASA-N	308.407	0.831	0	40	DCAB	
CN(C)C(=O)[C@H]1CCC2(CCN(S(=O)(=O)C3CC3)CC2)O1	96061157	PGOXXJPDNCRMST-GFCCVEGCSA-N	316.423	0.580	0	40	DCAB	
Cc1nccc(CN2CC[C@H](c3[nH]ncc3S(C)(=O)=O)C2)n1	257234931	GVQSJIBKUYEWCJ-NSHDSACASA-N	321.406	0.901	0	40	DCAB	
O=C(CN1CCCC1)N1CC[C@H](O)[C@@H](Oc2cccnc2)CC1	257218694	DEDMMRDYDQEXSV-HOTGVXAUSA-N	319.405	0.908	0	40	DCAB	
COc1ccccc1N1C[C@H](C(=O)NC(C)(C)C(N)=O)CC1=O	57050572	NQYKAVYTROIOCS-SNVBAGLBSA-N	319.361	0.428	0	40	DCAB	
O=C(Cc1ccc(-n2cnnn2)cc1)N1CCO[C@@H]2CCC[C@H]21	53385135	ITRUYJZCQLTRQY-HUUCEWRRSA-N	313.361	0.985	0	40	DCAB	
CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1	4505286	XJHCQYJBANPOJO-NSHDSACASA-N	303.405	0.884	0	40	DCAB	
CC(C)(C)OC(=O)N[C@@H](C(=O)O)C1CCS(=O)(=O)CC1	149094867	GDQPKCZYHYRQCH-SECBINFHSA-N	307.368	0.789	0	40	DCAB	
COC(=O)[C@@]12C[C@H]3CC[C@@]1(C)[C@@]3(C)CN2C(=O)CNC(C)=O	1740818179	HXKVXVQRUZWWPU-MEYUZBJRSA-N	308.378	0.703	0	40	DCAB	
CCCC(=O)OC[C@H]1O[C@@H](n2cc(F)c(N)nc2=O)CS1	5972827	DQXKOXQEQONOBG-SCZZXKLOSA-N	317.342	0.896	0	40	DCAB	
CC(C)C(=O)N1CC[C@H](c2nn(CCN)c3nccnc23)C1	19085130	GASQKCDFSSXBCK-NSHDSACASA-N	302.382	0.757	0	40	DCAB	
NC(=O)c1ccc(C(=O)N2CCC(CCC(=O)O)CC2)nc1	537483827	BFHYONPIRPMRNY-UHFFFAOYSA-N	305.334	0.898	0	40	DCAB	
Cc1cncc(C(=O)N2CCO[C@]3(CCCCN(C)C3=O)C2)n1	2037978208	IHYZMTXCCYYMHX-MRXNPFEDSA-N	318.377	0.639	0	40	DCAB	
O=C(c1ccc(O)nn1)N1C[C@@H]2OCCN(CC3CC3)[C@@H]2C1	1565546309	YZMQAHSTQHDACE-OLZOCXBDSA-N	304.350	0.117	0	40	DCAB	
CCC(=O)N1CCC(C(=O)NCCOC)(n2cccn2)CC1	2055782074	HSGFMOROTXXGCH-UHFFFAOYSA-N	308.382	0.373	0	40	DCAB	
O=C(CN1CCOC1=O)Nc1nc2c(s1)C(=O)NCCC2	211131723	QYHDOFQZWNVICE-UHFFFAOYSA-N	310.335	0.210	0	40	DCAB	
CN(C)c1nc(CNC(=O)Cn2cccc2)nc(N(C)C)n1	575608210	RZXULQOTWXBBTO-UHFFFAOYSA-N	303.370	0.122	0	40	DCAB	
O=C(NC1CCN(CC(=O)N2CCOCC2)CC1)C1CCC1	363459996	VIPKNLTYGPVRQB-UHFFFAOYSA-N	309.410	0.226	0	40	DCAB	
COc1ccc(N2C[C@H](C(=O)NCCNC(C)=O)CC2=O)cc1	30547707	SXADAXXYFLAXTJ-GFCCVEGCSA-N	319.361	0.300	0	40	DCAB	
C[C@@H]1CN(S(=O)(=O)N(C[C@@H]2CCOC2)C2CC2)C[C@@H](C)O1	40525011	OSCMAHQUCZEZOV-UPJWGTAASA-N	318.439	0.841	0	40	DCAB	
CCc1c(C)sc2nc(-c3cn(C)c(=O)[nH]c3=O)[nH]c(=O)c12	103566100	QTLUNRLGDXVTQD-UHFFFAOYSA-N	318.358	0.909	0	40	DCAB	
COc1ccc(S(=O)(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1	4505313	YFFJPXLKPZODIB-JTQLQIEISA-N	319.404	0.503	0	40	DCAB	
CNC(=O)[C@H](C)NS(=O)(=O)c1ccc2c(c1)OCCCO2	47652076	QDQLMMBHJQBJQQ-VIFPVBQESA-N	314.363	0.261	0	40	DCAB	
Cc1nn(C)cc1CN1CCC2(CC(NS(C)(=O)=O)C2)C1	108524609	ROXZWWHDCGGIFU-UHFFFAOYSA-N	312.439	0.632	0	40	DCAB	
CCN(CC)CCN[C@H](CC(=O)Nc1cccnc1)C(=O)O	22884362	NCTYBOITRMWEKK-CYBMUJFWSA-N	308.382	0.795	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CCN(Cc2cc(C)no2)CC1	48234223	WPEVAKMBGBPCFH-UHFFFAOYSA-N	316.427	0.687	0	40	DCAB	
CN(C(=O)CSC1=NCCS1)[C@@H]1CCS(=O)(=O)C1	44865722	WEIRDYWBTYJYKU-MRVPVSSYSA-N	308.450	0.468	0	40	DCAB	
CC(=O)NCC(=O)N1CCC2(CC1)CC(Nc1ncccn1)C2	108531796	NIHMDGSICMYQRZ-UHFFFAOYSA-N	317.393	0.796	0	40	DCAB	
Cc1cc(C)n(CCNC(=O)C(=O)Nc2ccc(O)cc2)n1	36359510	YELJOIGJOPOAKO-UHFFFAOYSA-N	302.334	0.960	0	40	DCAB	
COC(=O)CCNC(=O)[C@H]1CSCN1C(=O)OC(C)(C)C	71185041	JIJKPMYUOYVREK-SECBINFHSA-N	318.395	0.976	0	40	DCAB	
CCNC(=O)C[C@@H]1C(=O)N(c2ccccc2)C(=O)N1CCOC	5028464	VSOBJSGDSDGSQR-CYBMUJFWSA-N	319.361	0.996	0	40	DCAB	
O=C([C@@H]1CCCCN1C(=O)CC1(O)CCCC1)N1CCOCC1	73310604	ZSGPEZSSDSWAOA-AWEZNQCLSA-N	324.421	0.922	0	40	DCAB	
COc1ccc([C@H](C)NC(=O)Cn2[nH]c(=O)ccc2=O)cc1F	65479460	KNRBFZFROUDWFH-VIFPVBQESA-N	321.308	0.562	0	40	DCAB	
NS(=O)(=O)c1ccc(CNC(=O)CN2CCCCC2)cc1	14189862	XXRIVUVQIVMYFF-UHFFFAOYSA-N	311.407	0.436	0	40	DCAB	
CC(=O)N1CCC[C@H](C(=O)Nc2cnn(CCN(C)C)c2)C1	61635601	WUGCBBRPVPRTGS-ZDUSSCGKSA-N	307.398	0.642	0	40	DCAB	
Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N1CC(CO)C1	96012556	FPBRZQAVZWUTJT-UHFFFAOYSA-N	319.404	0.011	0	40	DCAB	
O=C(CN1CCCS1(=O)=O)N1CCC[C@@H](n2ccnc2)C1	71796489	ZRULKVGJXPOTDW-GFCCVEGCSA-N	312.395	0.082	0	40	DCAB	
O[C@H](COCc1ccco1)CN1CCC[C@@H]1Cn1cncn1	69849426	NAHBSSURSLWONH-KGLIPLIRSA-N	306.366	0.913	0	40	DCAB	
Cc1nnc(NC(=O)CN2CCC[C@@H]2Cn2cncn2)s1	69819613	LJWAUUQCQPYCOI-SNVBAGLBSA-N	307.383	0.541	0	40	DCAB	
CCn1c(CN2CCOC[C@H]2C(N)=O)nc2c(F)cccc21	92228895	VEMZVKACNFZNPC-LBPRGKRZSA-N	306.341	0.881	0	40	DCAB	
C[S@@](=O)c1nncn1CC(=O)NCc1ccc(Cl)cc1	71804145	FJKXIRRTHXNBLZ-FQEVSTJZSA-N	312.782	0.985	0	40	DCAB	
CC(C)CCS(=O)(=O)CC(=O)N1C[C@H](C(N)=O)CC[C@H]1C	71829546	BFOGTBWNOFOMDL-VXGBXAGGSA-N	318.439	0.560	0	40	DCAB	
CN(CCNS(C)(=O)=O)Cc1cc2ccccc2[nH]c1=O	71904668	JQJWVBJONWIISL-UHFFFAOYSA-N	309.391	0.509	0	40	DCAB	
C[C@H](C(=O)NCCc1cnc[nH]1)n1nnc2ccccc2c1=O	95480230	LUHZVULGORVFIX-SNVBAGLBSA-N	312.333	0.435	0	40	DCAB	
NC(=O)c1cc(OC2CCN(C(=O)c3cc[nH]n3)CC2)ccn1	89360292	FZSQLEJWHYTYQH-UHFFFAOYSA-N	315.333	0.587	0	40	DCAB	
O=S(=O)(NCCN1CCOCC1)c1cncc(Cl)c1	89764638	NEVOWVXEJSZVSU-UHFFFAOYSA-N	305.787	0.346	0	40	DCAB	
COc1cccc(/C=C2/NC(=S)NC2=O)c1O[C@H](C)C(=O)O	409231518	KXBJCZCWRRASPL-TUOMEMKJSA-N	322.342	0.892	0	40	DCAB	
COc1ccc(NC(C)=O)cc1NC(=O)CCn1cnnn1	524732886	XCDLBCZMJUFGNR-UHFFFAOYSA-N	304.310	0.669	0	40	DCAB	
CCOC[C@@H]1CCS(=O)(=O)C12CN(C(=O)C1(F)CCC1)C2	306124023	BDIJBCGEGUQZOZ-NSHDSACASA-N	319.398	0.931	0	40	DCAB	
CC(=O)NC1(C(=N)NO)CCN(C(=O)OC(C)(C)C)CC1	70453702	QUTOSPGTSKGXSY-UHFFFAOYSA-N	300.359	0.848	0	40	DCAB	
COC(=O)c1ccc(CS(=O)(=O)NCCCN(C)C)cc1	44946756	YNUBWKWBLRVHOC-UHFFFAOYSA-N	314.407	0.844	0	40	DCAB	
CNC(=O)/C=C/CNC(=O)c1cnc2sc(C)cn2c1=O	618254148	HZQNTOIGJULUQY-ONEGZZNKSA-N	306.347	0.096	0	40	DCAB	
CCS(=O)(=O)N1CCn2c(Cn3cccn3)cnc2[C@H]1C	96062077	QYCJSAOABGPXPS-LLVKDONJSA-N	309.395	0.854	0	40	DCAB	
CC(=O)N1Cc2ccnn2[C@@H](CC(=O)NCC2CCOCC2)C1	247921853	HKXZRIPUUHEDHN-HNNXBMFYSA-N	320.393	0.719	0	40	DCAB	
Cc1nc(O)cc([C@H]2CN(C(=O)c3cccnn3)CCO2)n1	257331363	XSOBEFFUOZUFCH-GFCCVEGCSA-N	301.306	0.494	0	40	DCAB	
CN1CCN(C(=O)CCc2ccccc2F)C[C@@H](C(N)=O)C1	257334787	YHJYNLVVSOGJCX-ZDUSSCGKSA-N	307.369	0.634	0	40	DCAB	
CNC(=O)[C@@H]1CN(Cc2cccnc2NC)CCN(C(C)=O)C1	257323689	WLLRQFBXJSAJDE-CQSZACIVSA-N	319.409	0.150	0	40	DCAB	
CN(C)C(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1C	257271571	MYWOYCMQAIPTNT-ZDUSSCGKSA-N	311.407	0.080	0	40	DCAB	
Cc1cc(O)nc([C@@H]2CN(C(=O)c3ccncn3)CCO2)n1	257338928	YZLHXELVMZDNDT-NSHDSACASA-N	301.306	0.494	0	40	DCAB	
COCCn1cnnc1C1CN(C(=O)[C@@]2(C)CCCCN2C)C1	257240526	HTYGERWTSJWGLY-MRXNPFEDSA-N	321.425	0.725	0	40	DCAB	
CC(=O)c1sc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@H]32)nc1C	575420212	APHIFJVYWVMDER-JGVFFNPUSA-N	315.376	0.349	0	40	DCAB	
COc1ncnc2c1CCN(C(=O)c1nnsc1C)CC2	585110489	JBEPSHHPWGAQLM-UHFFFAOYSA-N	305.363	0.886	0	40	DCAB	
CNC(=O)C[C@@]1(COC)CCCN1C(=O)c1cncc(O)c1	585277593	NHRXTMAUIOLPMB-OAHLLOKOSA-N	307.350	0.545	0	40	DCAB	
O[C@H](CN[C@H]1CCc2ncnn2C1)COc1ccc(F)cc1	69876531	UFJPMQIAPNNYMX-QWHCGFSZSA-N	306.341	0.762	0	40	DCAB	
CC(=O)N1CCN([C@H](C)C(=O)Nc2sccc2C(N)=O)CC1	36476315	ZOKYWQWICWWGFB-SECBINFHSA-N	324.406	0.338	0	40	DCAB	
CC[C@H]1CN(C(=O)c2ccc(S(=O)(=O)NC)o2)CCO1	30600682	ZJXUJCGTBLJYFU-VIFPVBQESA-N	302.352	0.439	0	40	DCAB	
CC(=O)[C@H](C)n1c(=O)c2c(nc3n(C)c(C)cn23)n(C)c1=O	5144564	OEESKDUVKRYPCE-QMMMGPOBSA-N	303.322	0.145	0	40	DCAB	
Cc1c(/C=C2\NC(=S)NC2=O)c(=O)n(-c2ccccc2)n1C	16249057	JCGVDIWHMOFYIM-WQLSENKSSA-N	314.370	0.830	0	40	DCAB	
CC1(C)C(=O)NCCN1C(=O)Cc1ccc(S(C)(=O)=O)cc1	12234766	VVBSXVNPNBHMJH-UHFFFAOYSA-N	324.402	0.370	0	40	DCAB	
COc1ccnc(N2CC(Oc3ccnc(C(N)=O)c3)C2)n1	1889109029	YTHMIPKGZABLHZ-UHFFFAOYSA-N	301.306	0.247	0	40	DCAB	
CCn1cc(CN2CC[C@@H]3OCC(=O)N(C)C[C@H]3C2)c(C)n1	2037983818	HIMKPKCFUFNAJG-GJZGRUSLSA-N	306.410	0.891	0	40	DCAB	
Nn1c(SCC(=O)Nc2ccc(Cl)cc2)nncc1=O	4338085	IECGYPJJRVGMPR-UHFFFAOYSA-N	311.754	0.736	0	40	DCAB	
CNC(=O)[C@]1(n2cccn2)CCCN(C(=O)C2CC(F)C2)C1	2055772796	GAGGSNAVKCQNAU-QOZQQMKHSA-N	308.357	0.695	0	40	DCAB	
O=C(NCCO)c1ncn2c1CC[C@H](C(=O)NC1CCCC1)C2	2055714567	HXHIYWVVOHRPND-NSHDSACASA-N	320.393	0.226	0	40	DCAB	
COCC(=O)N1CC[C@@H]2OCCN(Cc3ccncc3)[C@@H]2CC1	2055729810	OZIACXPVRBTSEY-CVEARBPZSA-N	319.405	0.920	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2CCNC(=O)C2)c2cccnc12	40490462	JKNZVUHDJKFWDB-UHFFFAOYSA-N	305.359	0.664	0	40	DCAB	
COc1cccc(/C=C/C(=O)N2CCN(S(C)(=O)=O)CC2)c1	40480855	SEPMRGXXMKKUNV-VOTSOKGWSA-N	324.402	0.812	0	40	DCAB	
NS(=O)(=O)N1CCC[C@@H]1C(=O)NC1CCCCCCC1	40539329	JTWXQWQUXLWSAW-GFCCVEGCSA-N	303.428	0.883	0	40	DCAB	
CCCCN(CC)C(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1	32796450	VKPNEMTZGBYVOX-UHFFFAOYSA-N	318.377	0.894	0	40	DCAB	
CN(CC(N)=O)CC(=O)N[C@H](c1ccccc1)c1nccn1C	52830974	PZPPAOLOHZKJLK-OAHLLOKOSA-N	315.377	0.043	0	40	DCAB	
COc1cc(OC)cc(C(=O)NCC(=O)O[C@H]2CCOC2=O)c1	2658577	CLSSJHSBQJQNDV-LBPRGKRZSA-N	323.301	0.292	0	40	DCAB	
CO[C@@H](C)[C@@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@H]12)C(C)C	3876049	LMFKRLGHEKVMNT-ZGMNHVEMSA-N	313.394	0.327	0	40	DCAB	
COc1cccc(N(CC(=O)NC(C)C)S(C)(=O)=O)c1	5727243	DNPPOQBEXUBEDT-UHFFFAOYSA-N	300.380	0.986	0	40	DCAB	
CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](C)COC)cc1	14234357	DYLRHPNIIUOGRX-JTQLQIEISA-N	300.380	0.750	0	40	DCAB	
O=C(CN1CSCC1=O)NC[C@@H]1COc2ccccc2O1	15325157	PGMPFCTYWXRGOP-SNVBAGLBSA-N	308.359	0.476	0	40	DCAB	
Nc1nc(N)nc(COC(=O)C2C[C@@H]3CCC[C@H](C2)C3=O)n1	17672662	HNUVBFCRMSYUHW-JVHMLUBASA-N	305.338	0.475	0	40	DCAB	
Cc1csc(=O)n1CC(=O)N1CCN(c2ncccn2)CC1	22559562	GODPDEYXPNSZEV-UHFFFAOYSA-N	319.390	0.357	0	40	DCAB	
O=C1CN(C(=O)CCCc2nc3ccccc3c(=O)[nH]2)CCN1	23419037	VJRXNMMUBYJDFD-UHFFFAOYSA-N	314.345	0.204	0	40	DCAB	
C[C@@H](c1ccc(F)c(F)c1)N(C)CC(=O)N1CCNC(=O)C1	24250894	QLIWECDKDKYZDU-JTQLQIEISA-N	311.332	0.916	0	40	DCAB	
CSCC[C@@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	27744090	PESQCPHRXOFIPX-NEPJUHHUSA-N	312.391	0.585	0	40	DCAB	endogenous,in-man
COCCNS(=O)(=O)c1ccc(C(=O)N2CCCC2)cc1	29506331	UZNWSOJKGKVEJJ-UHFFFAOYSA-N	312.391	0.847	0	40	DCAB	
CC(C)CN1C[C@H](C(=O)NCCNC(=O)c2ccco2)CC1=O	29786915	TYBURSGVGMYRCH-GFCCVEGCSA-N	321.377	0.630	0	40	DCAB	
Nc1nc(N)nc(COC(=O)c2ccc(C(F)(F)F)cn2)n1	32903153	FTWKXZKHQSZVNV-UHFFFAOYSA-N	314.227	0.807	0	40	DCAB	
CC(C)CCCNC(=O)c1ccc2c(=O)[nH]c(=O)n(C)c2n1	40508901	GEXFCTNQCPQPNN-UHFFFAOYSA-N	304.350	0.788	0	40	DCAB	
CCC[C@@H](C)C(=O)N1CCN(CC(=O)NCCCOC)CC1	42000002	KWOILKLZPOCJSY-CQSZACIVSA-N	313.442	0.720	0	40	DCAB	
CCCn1nc(C(=O)N(C)Cc2nnc3n2CCC3)ccc1=O	42749651	BPEQBDPNDFSDLV-UHFFFAOYSA-N	316.365	0.463	0	40	DCAB	
CN(Cc1ccccc1)C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O	44892928	RPPWPCIAECBTAV-MDZDMXLPSA-N	313.357	0.756	0	40	DCAB	
CCOC(=O)c1ccc(N2CCN(CC(=O)OC)CC2)nc1	47866642	QJJQAJRVKGAYKC-UHFFFAOYSA-N	307.350	0.553	0	40	DCAB	
Cc1nn(CC(=O)N[C@@H]2CCC(=O)NC2)c(=O)c2ccccc12	58161888	JOCXHNOAQQMRTO-LLVKDONJSA-N	314.345	0.100	0	40	DCAB	
CC(C)CN(CC(C)C)C(=O)CN1CCS(=O)(=O)CC1	59851402	RLPCZAQSEXRILP-UHFFFAOYSA-N	304.456	0.857	0	40	DCAB	
CCOc1ncccc1C(=O)NC1CCN(CC(N)=O)CC1	65403148	BNYBVGLJUDWSMO-UHFFFAOYSA-N	306.366	0.160	0	40	DCAB	
COc1ccccc1[C@H](CNC(=O)C1=NNC(=O)CC1)N(C)C	65608290	HWLBHUCVUFVYQI-ZDUSSCGKSA-N	318.377	0.680	0	40	DCAB	
Cc1ccn2ncc(C(=O)N3CCN(c4cccnn4)CC3)c2n1	68675904	BKOHYLAYPJOPII-UHFFFAOYSA-N	323.360	0.790	0	40	DCAB	
O=C(Cn1[nH]c(=O)ccc1=O)N1CCC[C@H]1c1ccncc1	69348601	QXTPPKMERUWSSL-LBPRGKRZSA-N	300.318	0.295	0	40	DCAB	
Cn1cc(S(=O)(=O)N2CCc3ccccc3[C@@H]2C(N)=O)cn1	69366745	PNTOVLIZZXHPSE-CYBMUJFWSA-N	320.374	0.194	0	40	DCAB	
C[C@@H](NC[C@@H]1CN(C)CCO1)C(=O)NCCc1cccs1	69814198	BFSVCCXZCDEUKR-CHWSQXEVSA-N	311.451	0.716	0	40	DCAB	
CC[C@@H](O)CN1CCN(C(=O)CCOCC(F)(F)F)CC1	69919181	XSXODPNKOLEXCH-LLVKDONJSA-N	312.332	0.871	0	40	DCAB	
Cc1ccc([C@H]2[C@@H](C(=O)O)CC(=O)N2CCN2CCOCC2)o1	72275688	PMRFGSZHFGWGPE-SWLSCSKDSA-N	322.361	0.894	0	40	DCAB	
CN(CC(=O)NC[C@@H]1COc2ccccc2O1)C(C)(C)CO	72290416	BYJNIBKZVBMSJF-GFCCVEGCSA-N	308.378	0.645	0	40	DCAB	
COc1ccc2nnc(CCCC(=O)NC[C@H]3CCCO3)n2n1	72404262	MMNNRKFQHADNEZ-LLVKDONJSA-N	319.365	0.751	0	40	DCAB	
CN1C(=O)CC[C@@H](C(=O)OCC(=O)C2CC2)[C@@H]1c1cnn(C)c1	78813941	HNRGEOIFTNXETC-DOMZBBRYSA-N	319.361	0.852	0	40	DCAB	
Cc1nc(-c2ncccn2)sc1C(=O)NC1=NCC(=O)N1	95954059	RYJCHKVQHWZCFB-UHFFFAOYSA-N	302.319	0.124	0	40	DCAB	
O=C(C1CCOCC1)N1CCn2cc(Cn3cncn3)nc2C1	96068008	GHYUUVWGWBBUQG-UHFFFAOYSA-N	316.365	0.292	0	40	DCAB	
Cn1cc(CN2CC[C@@]3(CC(C(=O)NCC4CC4)=NO3)C2)cn1	96074491	XARCAEDYEWKTAD-MRXNPFEDSA-N	317.393	0.667	0	40	DCAB	
CCN(CC(=O)NCc1ccc(F)cc1)[C@@H]1CCN(C)C1=O	97031835	YWPQIWNYIUQJPJ-CQSZACIVSA-N	307.369	0.995	0	40	DCAB	
COCCNC(=O)CN1[C@H]2CC[C@H]1CC(O)(c1ccccn1)C2	100162143	JTRHCOXKBWWVSG-KBPBESRZSA-N	319.405	0.659	0	40	DCAB	
CCS(=O)(=O)N1CCC(NCc2nc(C)ccc2O)CC1	103341892	QEHFYHFLQNTFKY-UHFFFAOYSA-N	313.423	0.999	0	40	DCAB	
C[C@@H]1C[C@@H]1C(=O)N1CCC2(CC1)CC(NS(C)(=O)=O)C2	108529259	UIWFZNXQZCTLGR-PWSUYJOCSA-N	300.424	0.963	0	40	DCAB	
CC[C@@H](C)[C@@H](NCc1cnc(N2CCOCC2)nc1)C(=O)O	218750640	ZTAFFKYFATZFPY-DGCLKSJQSA-N	308.382	0.902	0	40	DCAB	
O=C(O)COc1ccc(CN2CC[C@@H]3OCC(=O)N[C@H]3C2)cc1	257245992	IRZNJSXLBUJAOQ-KBPBESRZSA-N	320.345	0.239	0	40	DCAB	
CC1(C)Cc2cccc(OCC(=O)N[C@@H]3CC[C@@H](O)[C@@H]3O)c2O1	257278476	OCKQETVFRVVUPH-LALPHHSUSA-N	321.373	0.779	0	40	DCAB	
CNc1nccnc1[C@H]1CN(C(=O)c2cnccn2)CCO1	257316884	VHKPAUIDPCDKSB-LLVKDONJSA-N	300.322	0.522	0	40	DCAB	
CN1C(=O)CO[C@@H]2CCN(C(=O)CCCn3cccn3)C[C@@H]21	257317184	VISBNNHBIPPGNJ-QWHCGFSZSA-N	306.366	0.121	0	40	DCAB	
Cn1cc(CN2CCCN(C(=O)CCn3ccnn3)CC2)cn1	329385819	SDOIJULNJPZUQV-UHFFFAOYSA-N	317.397	0.136	0	40	DCAB	
O=C1CC[C@H](CC(=O)NS(=O)(=O)[C@@H]2C[C@@H]3CC[C@H]2C3)CN1	408502853	TWFFTPREIQCGOC-WISYIIOYSA-N	314.407	0.537	0	40	DCAB	
O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O	524734757	KGVFDGQLEUSHLJ-UHFFFAOYSA-N	319.336	0.729	0	40	DCAB	
O=C(O)[C@@H](NS(=O)(=O)C[C@@H]1CCOC1)c1ccccc1F	547866101	XPHFTPDEHYWQGH-SKDRFNHKSA-N	317.338	0.907	0	40	DCAB	
COc1ncc(CN2C[C@H](CC(=O)N(C)C)[C@@H](OC)C2)cn1	585276779	IVEMJQZTMFEQGF-STQMWFEESA-N	308.382	0.410	0	40	DCAB	
COC(=O)Cn1nc2n(c1=O)C(=O)N(c1ccc(OC)cc1)C2	1547201015	HOTDYUTYJOPQKU-UHFFFAOYSA-N	318.289	0.215	0	40	DCAB	
CCOCC(=O)N1CCC(C(=O)N(C)C)(n2cccn2)CC1	2055772441	JBDHNQRTHPKPGO-UHFFFAOYSA-N	308.382	0.326	0	40	DCAB	
CC(C)NC(=O)CN1CCC[C@H](NS(=O)(=O)C2CC2)C1	2086868984	NJDAOVUDQOOUML-NSHDSACASA-N	303.428	0.057	0	40	DCAB	
C[C@H](NC(=O)N1CCN(Cc2ccco2)CC1)c1nncn1C	46963833	KSKUXOFWYAHQAQ-LBPRGKRZSA-N	318.381	0.997	0	40	DCAB	
COC[C@@H](C)NC(=O)CSc1nc2nc(C)cc(C)n2n1	3397643	GPRWVKJUMXJYAR-SECBINFHSA-N	309.395	0.984	0	40	DCAB	
CCOC(=O)[C@H]1CCCN([C@H](C)c2nc(N)nc(N(C)C)n2)C1	105131775	OVLZEPUSHKAOKO-MNOVXSKESA-N	322.413	0.856	0	40	DCAB	
COC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(C)(C)C2=O)c1C	9833828	QZBTVAGYVJEFQX-UHFFFAOYSA-N	321.333	0.931	0	40	DCAB	
O=c1c(F)cn([C@H]2CCCO2)c(=O)n1C[C@H](O)C(F)(F)F	97377990	MIJYTXGISLTZLP-JGVFFNPUSA-N	312.219	0.381	0	40	DCAB	
C[C@@H]1CCCN(C(=O)c2cc(OCC(=O)N(C)C)n(C)n2)C1	57312695	VOBROBWLFCDIFA-LLVKDONJSA-N	308.382	0.759	0	40	DCAB	
C[C@@H]1CCC[C@@H](C)N1C(=O)Cn1cnc2c(cnn2C)c1=O	26171032	BEDIJCQOKPBANA-GHMZBOCLSA-N	303.366	0.920	0	40	DCAB	
C[C@@H](C(=O)NCC(=O)N1CCCc2ccccc21)S(C)(=O)=O	57271326	PRGWVVWLCRKETG-NSHDSACASA-N	324.402	0.515	0	40	DCAB	
Cc1nc(N2CCN[C@@H](C(N)=O)C2)c2c3c(sc2n1)CCC3	57386253	NZARCBNYUMXPOP-SNVBAGLBSA-N	317.418	0.752	0	40	DCAB	
COc1cc(OC)cc(C(=O)NC[C@@H]2CCS(=O)(=O)C2)c1	44456476	LXOSPFRYMYMXJM-JTQLQIEISA-N	313.375	0.868	0	40	DCAB	
CC(=O)N1CCN(C(=O)c2cnn(-c3ccccn3)c2C)CC1	44911692	DXDKXIZBCBQBIM-UHFFFAOYSA-N	313.361	0.880	0	40	DCAB	
C[C@H](CNS(=O)(=O)c1cc(F)ccc1F)N1CCOCC1	46303460	NMGTXZMCDUNUKK-SNVBAGLBSA-N	320.361	0.964	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc(NC(=O)CN2CCCC2)cc1	3346944	GVNBGLMWZHZNAG-UHFFFAOYSA-N	311.407	0.971	0	40	DCAB	
CCOC(=O)CCCNC(=O)CSc1nnnn1CC	12983026	GUGMKVTYZBMWBO-UHFFFAOYSA-N	301.372	0.245	0	40	DCAB	
CNC(=O)C1CCN(Cn2nc(-c3cccs3)oc2=O)CC1	13007987	ATMFMWRMVIPVDR-UHFFFAOYSA-N	322.390	0.980	0	40	DCAB	
CCOC(=O)Cc1csc(NC(=O)CCn2cncn2)n1	24029619	NYLSJQFLEWXALB-UHFFFAOYSA-N	309.351	0.869	0	40	DCAB	
COc1ccc([C@H](C)NC(=O)CC[C@@H]2NC(=O)NC2=O)cc1F	65611030	XHTFJVBPYVUPCW-KWQFWETISA-N	323.324	1.000	0	40	DCAB	
CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(=O)[nH]n1	14234063	DEPBCEHRLHWSCO-UHFFFAOYSA-N	311.301	0.279	0	40	DCAB	
C[C@@](O)(CNS(=O)(=O)c1ccc(F)c(Cl)c1)C(=O)O	90276943	LIGXCSMHYVIVBD-SNVBAGLBSA-N	311.718	0.593	0	40	DCAB	
Cc1nnc(NC(=O)CN2CCO[C@@H](Cn3cccn3)C2)s1	69376946	HXDHRJAZKRSGOC-LLVKDONJSA-N	322.394	0.383	0	40	DCAB	
CN(C)C[C@@H]1CN(Cc2nc(-c3ccccn3)no2)CCO1	69974009	NGVHQJKJYYJLTP-GFCCVEGCSA-N	303.366	0.894	0	40	DCAB	
Cn1c(CN2CCc3nn(C)c(=O)cc3C2)nnc1C1CC1	72302340	BWOBCNHSQQHNNJ-UHFFFAOYSA-N	300.366	0.345	0	40	DCAB	
CCN1CCN(C[C@@H](O)COc2ccc(C(=O)OC)cc2)CC1	22466334	TVNZTLWUGDLINA-OAHLLOKOSA-N	322.405	0.850	0	40	DCAB	
Cc1nc([C@H]2CCCN(CC(N)=O)C2)ncc1C(=O)N(C)C	72363762	APPCSQNLQYRHHE-NSHDSACASA-N	305.382	0.152	0	40	DCAB	
O=C1CC[C@@](C(=O)NCc2cccnn2)(c2ccccc2)CN1	566451882	DCGHBAHVHYFNLN-KRWDZBQOSA-N	310.357	0.941	0	40	DCAB	
CNC(=O)[C@H]1CN(C(=O)c2cc3cc(F)ccc3[nH]2)CCN1C	72350919	QHTRVWHIMBGAJI-CQSZACIVSA-N	318.352	0.809	0	40	DCAB	
Cc1cc(C(=O)NCc2cccc(N3CCOCC3)n2)cnn1	527063572	ZKEOMMZYUCYVRY-UHFFFAOYSA-N	313.361	0.947	0	40	DCAB	
O=C(c1cc[nH]n1)N1CC[C@@]2(C[C@@H](Nc3cnccn3)CO2)C1	96219430	DIPKANKSSZBIEH-IAQYHMDHSA-N	314.349	0.685	0	40	DCAB	
CS(=O)(=O)NCc1cncc2c1CCN([C@H]1CCOC1)C2	96100532	MYPHOGGJEJVLHP-ZDUSSCGKSA-N	311.407	0.278	0	40	DCAB	
Cc1ccsc1[C@@H](O)CNS(=O)(=O)c1cn(C)cn1	96025752	PCHBLAYOIDFWOW-VIFPVBQESA-N	301.393	0.802	0	40	DCAB	
CC(C)CN1C(=O)CO[C@@H]2CN(C(=O)c3ccnnc3)C[C@@H]21	96246390	TVVXTSSFDHOVNS-QWHCGFSZSA-N	304.350	0.184	0	40	DCAB	
Cc1cc(C(=O)N2CC[C@H]3C(=O)NCCO[C@H]3C2)cc(C)n1	96209312	IXEFIMCEJDKAPN-KGLIPLIRSA-N	303.362	0.676	0	40	DCAB	
CCS(=O)(=O)N1CC[C@]2(C[C@H](Nc3ncccn3)CO2)C1	96219381	ODBJUUQISKZSRF-AAEUAGOBSA-N	312.395	0.472	0	40	DCAB	
Cc1cc([C@H]2CN(C(=O)Cn3cccn3)CCO2)nc(C)n1	257319328	VRXNHCMJWJXULQ-CQSZACIVSA-N	301.350	0.890	0	40	DCAB	
O=C(NC[C@]1(O)CCCN(c2ncccn2)C1)c1cncs1	257344836	ZYVBSCGSKUPDBL-CQSZACIVSA-N	319.390	0.694	0	40	DCAB	
CCOC(=O)[C@]1(N)[C@H](c2cccc(F)c2)[C@H]1S(C)(=O)=O	252514125	BIINAQGFEZBBNM-WZRBSPASSA-N	301.339	0.597	0	40	DCAB	
Cn1c(=O)[nH]c2ccc(C(=O)N3CC[C@](F)(C(=O)O)C3)cc21	262841982	ZXHWNXSGKCVDGL-CQSZACIVSA-N	307.281	0.505	0	40	DCAB	
O=S1(=O)C=C[C@@H](NC(=S)NCc2nc3ccccc3[nH]2)C1	575423373	PRYYTWDADVKSBQ-SECBINFHSA-N	322.415	0.838	0	40	DCAB	
CC(=O)c1sc(NC(=O)N[C@@H]2CCS(=O)(=O)C2)nc1C	575423852	SACOUKVYFQZMOL-MRVPVSSYSA-N	317.392	0.963	0	40	DCAB	
CN(C)C/C=C/C(=O)N1CC[C@@H]2[C@@H](CCCCN2CC(N)=O)C1	585289562	KBHBRIDBXGDKIQ-SJKUQHEZSA-N	322.453	0.293	0	40	DCAB	
C[C@@H](NC(=O)C(=O)NCC1(O)CCOCC1)c1ccccc1	70638991	BWBKWTSHYDEQRP-GFCCVEGCSA-N	306.362	0.522	0	40	DCAB	
COC(=O)c1ccc(S(=O)(=O)NC[C@@](C)(O)C2CC2)cc1	75170331	KSPMJVNTQATLPR-CQSZACIVSA-N	313.375	0.913	0	40	DCAB	
COCCNC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	13017441	UMQKYIWUAJDUGV-NSHDSACASA-N	320.345	0.573	0	40	DCAB	
Cn1c(=O)c2[nH]c(SCc3ccccn3)nc2n(C)c1=O	13284424	SSKMWFGXUJAOJS-UHFFFAOYSA-N	303.347	0.648	0	40	DCAB	
O=C1NC=CC[C@]12CCCN(S(=O)(=O)c1cccnc1)C2	19339946	GIGFXBIZWXYJRR-CQSZACIVSA-N	307.375	0.886	0	40	DCAB	
CCN1CCN(C(=O)CNC(=O)c2ccc(OC)cc2)CC1	19358560	PZCRLHCPNYKRHM-UHFFFAOYSA-N	305.378	0.589	0	40	DCAB	
CC1CCC2(CC1)NC(=O)N(CC(=O)NC[C@@H]1CCCO1)C2=O	9867330	XPHWCNXRPGDZLY-BGMSHATGSA-N	323.393	0.782	0	40	DCAB	
COCCN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)CCc1cncnc1	1565542427	ZFPIZCHJXBPKCX-KBPBESRZSA-N	318.377	0.257	0	40	DCAB	
O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)N1CCOCC1	13807972	ZKAJARIJSLBZJE-UHFFFAOYSA-N	317.320	0.908	0	40	DCAB	
Cn1c(=O)ccn(CC(=O)Nc2nc(C(C)(C)C)cs2)c1=O	30721603	ZBNDQTXCCVJBQW-UHFFFAOYSA-N	322.390	0.940	0	40	DCAB	
COc1cc([C@H]2C=C(C(=O)O)Nc3nnnn32)cc(OC)c1O	101675779	ZQVFQQLKHZZYOM-MRVPVSSYSA-N	319.277	0.379	0	40	DCAB	
CS(=O)(=O)N(CC(=O)NCCO)Cc1ccc(Cl)cc1	6259677	SEEIIRMNWOCFLB-UHFFFAOYSA-N	320.798	0.210	0	40	DCAB	
COC(=O)COc1ccc(S(=O)(=O)NCCCO)cc1C	6471825	RCUKAIPQOXSXLO-UHFFFAOYSA-N	317.363	0.208	0	40	DCAB	
COCCNC(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O	8041720	FSAJQVJADZPFRD-UHFFFAOYSA-N	322.333	0.493	0	40	DCAB	
Cc1cc([C@H]2CCCN2C(=O)CC[C@H]2NC(=O)NC2=O)no1	44710407	WJVUKYXUBQDVOY-MWLCHTKSSA-N	306.322	0.635	0	40	DCAB	
CCS(=O)(=O)N1CCOC[C@]2(C[C@@H](CN(C)C)CO2)C1	107738608	LTSKRXLKDNVJON-STQMWFEESA-N	306.428	0.005	0	40	DCAB	
CN(C)[C@H](CNC(=O)N[C@@H]1CCCCNC1=O)c1ccco1	44966372	RFNZTACVRQWSSX-VXGBXAGGSA-N	308.382	0.850	0	40	DCAB	
CNC(=O)CN1CCC(NC(=O)[C@]2(C)CC2(Cl)Cl)CC1	46448966	RMULPAOPXFMXML-LBPRGKRZSA-N	322.236	0.897	0	40	DCAB	
O=C(NC1CC1)c1nnc2n1C[C@@H]1CN(C(=O)C3CC3)C[C@@H]1C2	306131103	JWPXFVZNUCDEKS-QWRGUYRKSA-N	315.377	0.211	0	40	DCAB	
CC(C)N1CCC(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)O)[C@@H]4C2=O)CC1	5389097	WPMPUQODTSAUIV-ZJOBFFGXSA-N	320.389	0.726	0	40	DCAB	
O=C(NCC(=O)N1CCS(=O)CC1)c1ccc(F)cc1F	66637265	VKNSWYVDFCAUAL-UHFFFAOYSA-N	316.329	0.286	0	40	DCAB	
O=C(NNC(=O)c1csc(N2CCOCC2)n1)c1ccon1	67286501	YMRFUNYGOSMTEL-UHFFFAOYSA-N	323.334	0.043	0	40	DCAB	
O=c1[nH]nc(S(=O)(=O)Cc2ccccc2)n1C[C@H]1CCCO1	71857354	OXBODVLMJXEUGD-GFCCVEGCSA-N	323.374	0.724	0	40	DCAB	
CCc1n[nH]c([C@H]2CN(C(=O)[C@H]3CCN(C)C(=O)C3)CCO2)n1	89289713	FTKHPXJUPDRHAI-WDEREUQCSA-N	321.381	0.135	0	40	DCAB	
Cc1[nH]ccc1C(=O)NCC1(N2CCOCC2)CCOCC1	1550813644	UHAFBLPXSNNMCZ-UHFFFAOYSA-N	307.394	0.934	0	40	DCAB	
COC(=O)CNC(=O)CCn1nc(C)c(Br)c1C	32611175	KWQQBZVNLFWCOU-UHFFFAOYSA-N	318.171	0.942	0	40	DCAB	
O=C1CN(C[C@@]2(O)CCNC2)CCN1CCc1ccccc1	77298383	BYXKAXZXDMECQU-QGZVFWFLSA-N	303.406	0.098	0	40	DCAB	
C[C@@]1(C(N)=O)CN(C(=O)CCn2ncc3ccccc32)CCO1	72379616	QITOYLCGSNVNLZ-INIZCTEOSA-N	316.361	0.529	0	40	DCAB	
COC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C(N)=O	36354813	BWJQPDHDAGYLRO-UHFFFAOYSA-N	314.344	0.659	0	40	DCAB	
C[C@@H](CNC(=O)NC[C@@H]1CN(C)CCN1C)Oc1ccccc1	73060656	VGJGUROWVVBEIT-LSDHHAIUSA-N	320.437	0.999	0	40	DCAB	
CNC(=O)CN1CCO[C@H]2CN(Cc3ccc(OC)cc3)C[C@H]21	96054323	JJZWUEKMBUXXCL-CVEARBPZSA-N	319.405	0.326	0	40	DCAB	
CN(C)C(=O)CO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1cnn(C)c1	96041558	OKRVJQPOVNQXFN-SQWLQELKSA-N	322.409	0.257	0	40	DCAB	
C[C@H](NC(=O)c1ccc2nnnn2c1)c1nnc2ccccn12	96231244	CBSPMUPKIHZBRR-VIFPVBQESA-N	308.305	0.658	0	40	DCAB	
Cn1c(C(=O)N2C[C@@H]3NC(=O)CO[C@H]3C2)cc2cc(F)ccc21	257280086	OJJQYBCNYUTSDA-FZMZJTMJSA-N	317.320	0.657	0	40	DCAB	
CS(=O)(=O)c1cn[nH]c1[C@@H]1CCN(C(=O)c2ccno2)C1	257339972	ZDYYRBGMVREITA-MRVPVSSYSA-N	310.335	0.431	0	40	DCAB	
Cn1nccc1-c1cncc(C[C@H]2CCN(S(C)(=O)=O)C2)n1	257259828	LAGAWCJYRHKTTE-LLVKDONJSA-N	321.406	0.701	0	40	DCAB	
CN(C[C@]1(O)CCN(c2ccccn2)C1)C(=O)CCC(=O)O	257220932	DMWHRKKPLBWQLR-OAHLLOKOSA-N	307.350	0.346	0	40	DCAB	
Cc1nc(C(F)(F)F)ccc1C(=O)N1CCNC[C@H]1C(N)=O	257294303	QTLWYMZZXOFMNW-VIFPVBQESA-N	316.283	0.308	0	40	DCAB	
O=C(C[C@H]1NC(=O)N(c2ccccc2)C1=O)N1CCOCC1	390825825	GRLWGYXGYOUDRI-GFCCVEGCSA-N	303.318	0.360	0	40	DCAB	
O=C1N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1nc2ccccc2s1	575423946	HJUVLIHFXLSVBY-BDAKNGLRSA-N	309.372	0.992	0	40	DCAB	
COC[C@]1(CC(N)=O)CCCN1C(=O)c1ccnc(OC)c1	585276240	DZTQTPSUHWZGGF-OAHLLOKOSA-N	307.350	0.587	0	40	DCAB	
Cc1ccccc1S(=O)(=O)N1Cc2ncn(C)c2C[C@H]1CO	585095016	ZUCDUWVIPOWRMC-LBPRGKRZSA-N	321.402	0.836	0	40	DCAB	
Cc1cc(N2CCC[C@@H](NC(=O)C3CC3)C2)n2ncnc2n1	1058097080	HDPGFFUDZQJXGD-GFCCVEGCSA-N	300.366	0.928	0	40	DCAB	
CN(C)c1cc(N2CCC[C@H](C(=O)N3CCOCC3)C2)ncn1	891664756	DPUQWSKDSSWNPM-ZDUSSCGKSA-N	319.409	0.618	0	40	DCAB	
CN(CC(N)=O)C1CN(c2ncnc(-c3ccccc3)c2F)C1	1776007987	QNUNWNPFGGDBGM-UHFFFAOYSA-N	315.352	0.888	0	40	DCAB	
COC(=O)[C@]1(C)N[C@@H](c2cccc(F)c2)[C@H]2C(=O)N(C)C(=O)[C@H]21	19460629	NIWNVXFRJIUCRS-CENBSLRLSA-N	320.320	0.633	0	40	DCAB	
Cc1nn(C)cc1CN1CC(Oc2ccnc(C(N)=O)c2)C1	1889091756	RZAZGTKAQICCOP-UHFFFAOYSA-N	301.350	0.486	0	40	DCAB	
CN(C)S(=O)(=O)N1CCC2(CC1)C(=O)N[C@H]2c1ccccc1	1251071279	GYDLJWRUCKZUBR-ZDUSSCGKSA-N	323.418	0.746	0	40	DCAB	
CC1CC(C(=O)N2C[C@H]3ON=C(C(=O)N4CCOCC4)[C@H]3C2)C1	1565545425	HYZILCFDOFFRSF-IFWUJCSASA-N	321.377	0.105	0	40	DCAB	
CCOCC(=O)N1CC[C@](Nc2cccc(F)c2)(C(=O)NC)C1	2055747708	MZQSTEMDCTWJPT-MRXNPFEDSA-N	323.368	0.991	0	40	DCAB	
C[C@H](CNS(=O)(=O)c1ncn(C)c1Cl)N1CCOCC1	30338092	YPYCTBBPVAVXIC-SECBINFHSA-N	322.818	0.073	0	40	DCAB	
Cc1ccc(C(N)=O)c(OCc2cc(=O)n(C)c(=O)n2C)c1	40479799	CLKGIINJRGQYAU-UHFFFAOYSA-N	303.318	0.070	0	40	DCAB	
COCCn1c(C(=O)NCCN(C)C)nc2ccccc2c1=O	31813605	JOYRAUQZNZMZGE-UHFFFAOYSA-N	318.377	0.334	0	40	DCAB	
CCS(=O)(=O)NCCCNC(=O)NCCc1ccccc1	51233585	JRQJQUANQYBCLB-UHFFFAOYSA-N	313.423	0.858	0	40	DCAB	
Cc1nn(CC(=O)NC[C@H]2CCOC2)c(=O)c2ccccc12	41368085	JBUWBDQJHQXWCA-GFCCVEGCSA-N	301.346	0.858	0	40	DCAB	
Cc1ccc(-n2c(=O)c3ccccc3n(CC(N)=O)c2=O)cc1	427307	IEFXRPRDJCXXIC-UHFFFAOYSA-N	309.325	0.946	0	40	DCAB	
O=C(O)CCCNS(=O)(=O)c1ccc2c(c1)OCCCO2	4200412	ITGYIUYEIZSBOC-UHFFFAOYSA-N	315.347	0.991	0	40	DCAB	
CS(=O)(=O)NC1CCN(C(=O)c2ccc(F)cc2)CC1	10418618	GFNJIALCYZHAJA-UHFFFAOYSA-N	300.355	0.980	0	40	DCAB	
Cc1n[nH]c(=O)nc1Nc1ccc(N2CCN(C)CC2)cc1	11903636	FPRIQZKULMAVJD-UHFFFAOYSA-N	300.366	0.969	0	40	DCAB	
Cn1c2ccccc2n2c(=O)n(CC(=O)NC(C)(C)C)nc12	12145273	MDLINWMEIBFCJG-UHFFFAOYSA-N	301.350	0.902	0	40	DCAB	
CN1CCN(C(=O)CCNc2nc(Cl)nc3[nH]cnc23)CC1	20647864	BOTSHPQZKJIQTM-UHFFFAOYSA-N	323.788	0.582	0	40	DCAB	
CCNC(=O)c1ccc2c(c1)nc1n2CCN(CCCO)C1	23411517	XTQDMAIBVIEVQY-UHFFFAOYSA-N	302.378	0.984	0	40	DCAB	
CS(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	24051022	MJSUCJKKGDWZBM-UHFFFAOYSA-N	305.377	0.111	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)c2ccc(OCC(=O)O)cc2)CCO1	36969625	KXKLTNXDTVGYCK-JTQLQIEISA-N	315.347	0.559	0	40	DCAB	
NC(=O)CN1CCC(NC(=O)c2cccc3cn[nH]c23)CC1	40490355	MKDZYUPPBXTYOP-UHFFFAOYSA-N	301.350	0.242	0	40	DCAB	
COc1cccc(CNC(=O)[C@H]2CCCN2S(C)(=O)=O)c1	44873901	RXTDMKPYIDJWSO-CYBMUJFWSA-N	312.391	0.735	0	40	DCAB	
COc1ncccc1CNC(=O)NC1CCN(C(C)=O)CC1	48154509	FDGSGZSFOMUEPI-UHFFFAOYSA-N	306.366	0.900	0	40	DCAB	
COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc3cccnc3n2)CN1C	65375400	ZWTAINKITCJFIA-YPMHNXCESA-N	314.345	0.605	0	40	DCAB	
NC(=O)CN1CCCN(C(=O)Cc2ccc3c(c2)CCO3)CC1	65459511	PDGQZFNNDSSMCX-UHFFFAOYSA-N	317.389	0.184	0	40	DCAB	
COc1ccnc(N2CCN(C(=O)C[C@@H]3CCCO3)CC2)n1	65494413	IAPXRHOUQNZXDG-LBPRGKRZSA-N	306.366	0.703	0	40	DCAB	
Cc1cnn(C[C@H]2CN(CCCS(C)(=O)=O)CCO2)c1	69569708	YMACJNYCEGBJSN-CYBMUJFWSA-N	301.412	0.327	0	40	DCAB	
Cc1nnc(NC(=O)CN2CCC[C@@H](Cn3cncn3)C2)s1	69662901	WOIGCSGNAKLKPD-LLVKDONJSA-N	321.410	0.789	0	40	DCAB	
CC[C@H]1CN(CC(=O)NC2CCOCC2)CCN1CCOC	69738027	IPMAFAWQSUAOSN-HNNXBMFYSA-N	313.442	0.324	0	40	DCAB	
Cc1cnn(C[C@@H]2CCCN2C(=O)[C@H](C)N2CCOCC2)c1	71869970	OAUYRAHDQHKPNP-GJZGRUSLSA-N	306.410	0.903	0	40	DCAB	
CN(C)C(=O)CNC(=O)[C@@H]1CSCN1C(=O)C1CCCC1	71880131	GJAPKKDWBRQDGD-NSHDSACASA-N	313.423	0.283	0	40	DCAB	
CN1CCC[C@H](c2cnc(N3CCC(C(N)=O)CC3)cn2)C1	72364954	ITEYYABVGKTWOS-ZDUSSCGKSA-N	303.410	0.988	0	40	DCAB	
CCc1nc(CN2CC[C@@]3(C2)NC(=O)N(C(C)C)C3=O)no1	83830441	CBXIIQHDOHBFGE-AWEZNQCLSA-N	307.354	0.537	0	40	DCAB	
O=C(CCc1nnc2ccccn2c1=O)NCc1cccnc1	95479347	IYOPFXRVNLTKPI-UHFFFAOYSA-N	309.329	0.734	0	40	DCAB	
COCCNC(=O)[C@H]1CN(Cc2cnn(C)c2)C[C@H]2OCC[C@H]21	96041130	CMYYNAFSKSJZQW-SOUVJXGZSA-N	322.409	0.020	0	40	DCAB	
O=C(COCc1nc(-c2ccncc2)no1)N1CCOCC1	96182030	VGFLVDXEWHDLIJ-UHFFFAOYSA-N	304.306	0.507	0	40	DCAB	
CNC(=O)[C@H]1C[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2N1C	96182515	JVIQYBVHPLCVFC-BNOWGMLFSA-N	323.418	0.126	0	40	DCAB	
COCC(=O)N1Cc2nccn2C[C@H](COc2cccnc2)C1	96188021	GLSKMKJQXHPJGU-ZDUSSCGKSA-N	316.361	0.962	0	40	DCAB	
CCCc1nnc(NC(=O)CCNC(=O)c2ccnn2C)s1	96192359	ILKQLTGYCKPSAE-UHFFFAOYSA-N	322.394	0.983	0	40	DCAB	
Cn1cncc1CN1CCC[C@@]2(CCCN2S(C)(=O)=O)C1	96215117	KUHSFRLMZIHUAU-CQSZACIVSA-N	312.439	0.810	0	40	DCAB	
CC(C)C[C@H](NC(=O)c1cnn(C)c1)C(=O)Nc1cc[nH]n1	96446436	OJAAYIUTOKOWMB-NSHDSACASA-N	304.354	0.926	0	40	DCAB	
CNS(=O)(=O)CC(=O)NCC1C2CC3CC(C2)CC1C3	96487338	RZHNJQWSJPWUMD-UHFFFAOYSA-N	300.424	0.724	0	40	DCAB	
O=C([C@H]1CN(Cc2ccncc2)[C@@H]2CCO[C@H]12)N1CCOCC1	108534379	XPMSHJNSGSLVSK-ARFHVFGLSA-N	317.389	0.530	0	40	DCAB	
O=S(=O)(CCCOc1ccccc1)N1CC(n2ccnn2)C1	225694791	NPCNQKJPOUPRID-UHFFFAOYSA-N	322.390	0.934	0	40	DCAB	
CCOC(=O)[C@]1(N)[C@H](c2ccc(OC)cc2)[C@H]1S(C)(=O)=O	252515953	OXDQWDHQDGRIMI-BZPMIXESSA-N	313.375	0.466	0	40	DCAB	
O=C(N[C@@H]1CN(Cc2c(F)cccc2F)C[C@H]1O)c1c[nH]cn1	257202388	ALOFVKBICRTCRC-ZIAGYGMSSA-N	322.315	0.663	0	40	DCAB	
CC(=O)NCc1cnc([C@@H]2CN(C3CCOCC3)CCO2)[nH]1	257300164	RTECSSUFKSSPHE-AWEZNQCLSA-N	308.382	0.598	0	40	DCAB	
CCC(=O)N1CC[C@H](O)[C@@H](n2cnc3c(N)ncnc32)CC1	257323848	WMBISBCXGTXXGF-UWVGGRQHSA-N	304.354	0.343	0	40	DCAB	
COC(=O)C(=Cc1ccc(OCC(=O)O)c(OC)c1)C(=O)OC	409059162	UPRWUTGWTIWJJM-UHFFFAOYSA-N	324.285	0.888	0	40	DCAB	
CN(C)C[C@]1(O)CCN(C(=O)c2cc(-c3cnn(C)c3)on2)C1	585182351	YYRGEYVSXMCAFI-OAHLLOKOSA-N	319.365	0.214	0	40	DCAB	
O=C([C@H]1CO[C@H]2CN(C(=O)C3(F)CC3)C[C@H]21)N1CCCCO1	1565547208	LXIXGCLADKYUJT-SRVKXCTJSA-N	312.341	0.516	0	40	DCAB	
Cc1nc(CN2CCC(NS(=O)(=O)C3CC3)CC2)no1	1849011319	IQBWDIKNHOEJDX-UHFFFAOYSA-N	300.384	0.424	0	40	DCAB	
Cc1nc2c(c(N3CCO[C@@H](C(=O)NC4CC4)C3)n1)CCC2	1888844628	REACQVBAYXJPQR-CQSZACIVSA-N	302.378	0.758	0	40	DCAB	
Cc1cn2nc(C(=O)Nc3nc(CC(N)=O)cs3)ccc2n1	1888964005	VYZMEYJOHINQRV-UHFFFAOYSA-N	316.346	0.774	0	40	DCAB	
CC(=O)CC(=O)N[C@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)O	5920469	JSVJEDYIDZVFBP-DGCLKSJQSA-N	320.345	0.282	0	40	DCAB	
COc1cc(S(=O)(=O)NC2CCCC2)ccc1-n1cnnn1	12471510	VRUFDDLURCPILI-UHFFFAOYSA-N	323.378	0.892	0	40	DCAB	
COCCNC(=O)CNC(=O)c1ccc(Br)o1	13013285	CKGUNCBPDOKZHY-UHFFFAOYSA-N	305.128	0.535	0	40	DCAB	
COc1ccccc1N1CCn2c1nc1c2c(=O)[nH]c(=O)n1C	13540530	BUXNESRYCAXLKZ-UHFFFAOYSA-N	313.317	0.584	0	40	DCAB	
O=C1CN(c2ccc(S(=O)(=O)NC3CCCC3)cn2)CCN1	14199951	QWUXZULPIXPFMH-UHFFFAOYSA-N	324.406	0.239	0	40	DCAB	
CN(C(=O)C1CCN(S(=O)(=O)N(C)C)CC1)C1CCCC1	20047199	VIIYBRZXJCWEGT-UHFFFAOYSA-N	317.455	0.906	0	40	DCAB	
O=c1cc(-c2ccc(F)cc2)nc(N2CCN(CCO)CC2)[nH]1	22239221	RPISCIYABZKCQE-UHFFFAOYSA-N	318.352	0.690	0	40	DCAB	
O=C(NCCN1CCOCC1)N1CCN(c2ccccc2)CC1	26162235	MAYXLPUSZPNGST-UHFFFAOYSA-N	318.421	0.850	0	40	DCAB	
CC(C)(C)OC(=O)NCCC(=O)C1C(=O)OC(C)(C)OC1=O	38296367	BTXIPOJKDQOLSU-UHFFFAOYSA-N	315.322	0.923	0	40	DCAB	
NS(=O)(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1	40217575	ZRDOBVUTKCEYQN-UHFFFAOYSA-N	303.771	0.301	0	40	DCAB	
CCc1ccc([C@@H](CNC(=O)Cn2cnnn2)N(C)C)cc1	41904242	BVULYHADRGTIKA-CQSZACIVSA-N	302.382	0.655	0	40	DCAB	
Cc1csc(=O)n1CCC(=O)NC[C@@H](C)N1CCOCC1	44912751	UISCFSROFOHFKU-LLVKDONJSA-N	313.423	0.445	0	40	DCAB	
COC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)C(=O)N(C)C3=O)C1	45958499	XRMRUMWKKXUZEW-QMMMGPOBSA-N	302.286	0.438	0	40	DCAB	
C[C@@H](C(=O)NCc1nncn1-c1ccccc1)S(C)(=O)=O	48115820	BQUWAUNQHOFGQA-JTQLQIEISA-N	308.363	0.317	0	40	DCAB	
COc1ncccc1C(=O)N1CCC(N2CCNC2=O)CC1	65553201	YYTLNPJGHXHWLZ-UHFFFAOYSA-N	304.350	0.720	0	40	DCAB	
COc1ccccc1COC[C@H](O)CN1C(=O)CN(C)C1=O	66237367	ABYSSMSXUUVEBV-GFCCVEGCSA-N	308.334	0.467	0	40	DCAB	
Cn1cc(CN2CCCN(C(=O)COCC3CC3)CC2)cn1	69740250	UKJRZOLKXJCSSV-UHFFFAOYSA-N	306.410	0.881	0	40	DCAB	
C[C@@H](NC[C@H]1CN(C)CCO1)C(=O)NCCc1cccs1	69814204	BFSVCCXZCDEUKR-OLZOCXBDSA-N	311.451	0.716	0	40	DCAB	
Cn1c(=O)oc2cc(NC(=O)C(=O)NCc3ccoc3)ccc21	69841251	PTBACLYADQHEHL-UHFFFAOYSA-N	315.285	0.979	0	40	DCAB	
CNS(=O)(=O)CCCS(=O)(=O)Cc1cccc(F)c1	69848885	NDBRMLMIHNSYAQ-UHFFFAOYSA-N	309.384	0.680	0	40	DCAB	
CCOC[C@H](O)CN1CCN(C(=O)c2cccc(F)c2)CC1	71881949	YDIIWEPDQZPVLI-OAHLLOKOSA-N	310.369	0.981	0	40	DCAB	
O=C(CCN1CCOCC1)Nc1ccc(Cn2cncn2)cc1	72403192	VNNZEZYLSRNSCH-UHFFFAOYSA-N	315.377	0.987	0	40	DCAB	
CC(C)S(=O)(=O)[C@H](C)C(=O)N1CCC[C@H](n2cncn2)C1	75583596	BZAKTUKRWBOISQ-NEPJUHHUSA-N	314.411	0.653	0	40	DCAB	
CC(C)N1CCC[C@@H](N2CCCN(CC(=O)N(C)C)CC2)C1=O	79014044	COKIHKVDFGTLAO-OAHLLOKOSA-N	324.469	0.482	0	40	DCAB	
NC(=O)NCCCOC(=O)c1ccc(N2CCOCC2)cc1	89781101	FGLSAKLREKQIKY-UHFFFAOYSA-N	307.350	0.738	0	40	DCAB	
O=C1NC[C@H](C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)N1	89800407	BYNDYWUNZFANTP-NEPJUHHUSA-N	317.345	0.803	0	40	DCAB	
CNC(=O)NC(=O)[C@@H](c1ccccc1)N1CCN(C)C[C@@H]1C	107580855	OPGKQUVANHPCDW-GXTWGEPZSA-N	304.394	0.819	0	40	DCAB	
COC[C@H](C)NC(=O)c1ccccc1N(C)S(C)(=O)=O	198483037	UCRGLXMDFSIZOL-JTQLQIEISA-N	300.380	0.847	0	40	DCAB	
C[C@H](C(=O)NCC(N)=O)n1cc(COc2ccccc2)nn1	257173069	BZDJGDAHHGUKSU-SNVBAGLBSA-N	303.322	0.020	0	40	DCAB	
CN(C)c1cc(CC[C@H]2CN(S(C)(=O)=O)CCO2)ccn1	257229685	FZDKTUQQWLRJOV-ZDUSSCGKSA-N	313.423	0.741	0	40	DCAB	
O=C(CCn1ccnc1)N1CCOC[C@H]1CCc1cnccn1	257232410	GKTDKWNPFSQTHP-OAHLLOKOSA-N	315.377	0.923	0	40	DCAB	
CS(=O)(=O)c1cn[nH]c1[C@H]1CCCCN1S(C)(=O)=O	257244232	IKLPREVBWUWCLJ-MRVPVSSYSA-N	307.397	0.300	0	40	DCAB	
CN1C[C@H]2Cc3nnc(C(=O)NCc4ccccc4)n3C[C@@H]2C1	306132883	LVHGSUGMPDSOCQ-KGLIPLIRSA-N	311.389	0.942	0	40	DCAB	
CCn1ncc(S(N)(=O)=O)c1I	408717564	IBESFSKXUHHEKW-UHFFFAOYSA-N	301.109	0.155	0	40	DCAB	
O=C1[C@H]2[C@@H](C(=O)N1c1ccncc1)[C@H]1C=C[C@@]2(C2OCCO2)O1	409290846	VGUDKVSSAXMYOW-AZKPJATDSA-N	314.297	0.268	0	40	DCAB	
COC[C@@H](NS(=O)(=O)c1cccc2ccc(C)nc12)C(=O)O	547577801	PBSOFPJHOOISGA-LLVKDONJSA-N	324.358	0.921	0	40	DCAB	
O=C(NC1CC1)C1=NO[C@@H]2CN(C(=O)c3cccs3)C[C@H]12	585108982	KNKDJAOKARXUHM-VHSXEESVSA-N	305.359	0.854	0	40	DCAB	
COC(=O)c1ccc(N2C(=O)CN(C3CCNCC3)C2=O)cc1	618255075	JTEVIQSOJUMVDJ-UHFFFAOYSA-N	317.345	0.994	0	40	DCAB	
Cc1cc(C(=O)N2CC[C@@H]3C[C@]32C(=O)N2CCCC2)n(C)n1	2056225444	WTUSFNSSLMAARU-MLGOLLRUSA-N	302.378	0.956	0	40	DCAB	
CN(C)c1ccnc(N2CCO[C@H](C(=O)N3CCCC3)C2)n1	2086884773	XAOQMTYDBRPIDW-LBPRGKRZSA-N	305.382	0.370	0	40	DCAB	
COc1cccc(NC(=O)CSc2nnc(C)c(=O)n2N)c1	3242823	DZDNDIPDGLJZIP-UHFFFAOYSA-N	321.362	0.400	0	40	DCAB	
O=C(O)[C@@H]1Cc2cc3c(cc2NC1=O)NC(=O)[C@H](C(=O)O)C3	3844927	TXWWSDYSYZWQMX-HTQZYQBOSA-N	304.258	0.077	0	40	DCAB	biogenic
COc1cc(Cl)c(C)cc1-n1ccn(CC(N)=O)c(=O)c1=O	4570018	ZIHVCAQSSTZNBZ-UHFFFAOYSA-N	323.736	0.455	0	40	DCAB	
CCc1nc(N2CCOCC2)ncc1C(=O)N[C@@H]1CCCOC1	12194260	JOIBCWBPMVVZMC-GFCCVEGCSA-N	320.393	0.784	0	40	DCAB	
COCC(=O)NCC[C@@H]1CCCCN1C(=O)c1c[nH]nc1C	19748995	KLRSYMRBLBHXRY-LBPRGKRZSA-N	308.382	0.866	0	40	DCAB	
COc1cccc(C(=O)N2CCCN(S(C)(=O)=O)CC2)c1	24777067	YAVOSPUVVSUWDB-UHFFFAOYSA-N	312.391	0.803	0	40	DCAB	
CCCc1nnc(S)n1CC(=O)N(C)Cc1cnn(C)c1	25048219	NYFHSSWPTMDNFN-UHFFFAOYSA-N	308.411	0.911	0	40	DCAB	
CNS(=O)(=O)Cc1ccc(CNC(=O)[C@H]2CCCO2)cc1	25407125	QGXJXFPQESJSNW-CYBMUJFWSA-N	312.391	0.531	0	40	DCAB	
CCOC(=O)C(NC(=O)c1ccc2c(c1)OCO2)C(=O)OCC	25973431	YVNBLAHDVKPLRT-UHFFFAOYSA-N	323.301	0.640	0	40	DCAB	
CSc1ncc(Cl)c(C(=O)NN2CC(=O)NC2=O)n1	29019757	JVBHCBGGMAGDFD-UHFFFAOYSA-N	301.715	0.049	0	40	DCAB	
NS(=O)(=O)N1CCC(C(=O)NCC2CCCCC2)CC1	32648568	UFKAZVZDPDKRNB-UHFFFAOYSA-N	303.428	0.598	0	40	DCAB	
Cc1ccc(OCCNC(=O)CC[C@@H]2NC(=O)NC2=O)c(C)c1	32748224	ISCKZLLKZXQWOU-LBPRGKRZSA-N	319.361	0.787	0	40	DCAB	
COC[C@@H](C)NC(=O)CC[C@@H]1NC(=O)c2ccccc2NC1=O	35598208	JLGIZOBHSWTTLM-MFKMUULPSA-N	319.361	0.668	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)NC[C@H](N)c2ccccc2)C[C@@H](C)O1	36297751	OQMRTSYLFSENPN-SCRDCRAPSA-N	313.423	0.630	0	40	DCAB	
Cc1ccc([C@@H]2NC(=O)Nc3c2c(=O)n(C)c(=O)n3C)s1	38671251	IPBRMNWRTKQFRF-VIFPVBQESA-N	306.347	0.678	0	40	DCAB	
Cc1ccn(CCNC(=O)C(=O)Nc2c(C)nn(C)c2C)n1	40267272	QXVNPLJETSTBSS-UHFFFAOYSA-N	304.354	0.297	0	40	DCAB	
CN(C)CCNC(=O)C(=O)Nc1ccc(C(F)(F)F)nc1	40268683	OAIWAGJOVPMWJP-UHFFFAOYSA-N	304.272	0.717	0	40	DCAB	
O=C(NCCCn1cccn1)c1cccnc1N1CCOCC1	40504650	BBZQBYLJUBGAGD-UHFFFAOYSA-N	315.377	0.935	0	40	DCAB	
Cc1ccc(CNC(=O)c2nn(C)c3c2CS(=O)(=O)CC3)o1	41070344	UOSYODGMMSZSRZ-UHFFFAOYSA-N	323.374	0.722	0	40	DCAB	
C[C@H](C(=O)NCc1ccc(N2CCCC2)nc1)S(C)(=O)=O	44936831	QPCXRRWIGAVGBJ-LLVKDONJSA-N	311.407	0.731	0	40	DCAB	
O=C(Cn1cnnn1)NCc1cccnc1OCC(F)(F)F	46276326	BETTYWDBFPZLIY-UHFFFAOYSA-N	316.243	0.326	0	40	DCAB	
O=C1NC(=O)C2(CCN(C(=O)CCc3cccnc3)CC2)N1	54705612	CIFKFIVRNUVTNJ-UHFFFAOYSA-N	302.334	0.215	0	40	DCAB	
CCCCN(C)S(=O)(=O)N1CCC(c2nncn2C)CC1	58323432	HCNVDXJSUALKCS-UHFFFAOYSA-N	315.443	0.971	0	40	DCAB	
CCN(CC)S(=O)(=O)N(C)CC(=O)Nc1ccc(C)cn1	65550585	BUIXEVTVMAGHRI-UHFFFAOYSA-N	314.411	0.847	0	40	DCAB	
Cc1nn2cccnc2c1C(=O)N[C@H]1CCc2nnc(C)n2C1	65563896	CFFKONQEFSVEER-NSHDSACASA-N	311.349	0.682	0	40	DCAB	
O=C(CN1CCO[C@@H](Cn2cccn2)C1)Nc1cccnc1	69376788	FELXAFJLZFMSCY-CQSZACIVSA-N	301.350	0.618	0	40	DCAB	
NC(=O)COc1cccc(CN2CCC[C@@H]2Cn2cncn2)c1	69620757	PKGOORCPNZAVGQ-CQSZACIVSA-N	315.377	0.807	0	40	DCAB	
O=C(O)c1nc(N2CCC(O)CC2)ncc1Br	72220972	GTRDQCUAUMGNNY-UHFFFAOYSA-N	302.128	0.898	0	40	DCAB	
COCCCNC(=O)[C@@H]1OCC(=O)N(C)[C@@H]1c1ccccc1F	72241628	ZPEDXUCKEZKQPU-HUUCEWRRSA-N	324.352	0.877	0	40	DCAB	
CCc1nc(CN2CCO[C@H](Cn3nc(C)nc3C)C2)no1	75133044	HVTMGLNMDQRHOB-LBPRGKRZSA-N	306.370	0.741	0	40	DCAB	
CC[C@@H](C(=O)NCCOC)n1cc(-c2nc(C)no2)ccc1=O	75165636	CMEQGUXCJOZBLB-LBPRGKRZSA-N	320.349	0.920	0	40	DCAB	
CC(C)c1nc([C@@H]2CCCN2CC(=O)N2CCNC2=O)no1	75581759	IGAMVABUCFFEDT-JTQLQIEISA-N	307.354	0.882	0	40	DCAB	
CC[C@@H]1CN(C(=O)[C@@H](C)n2cncn2)C[C@@H]1N1CCOCC1	84735655	AEMWPAOUFDFZQU-MCIONIFRSA-N	307.398	0.408	0	40	DCAB	
Cc1cnc(CN2CC[C@@]3(C2)NC(=O)N(C(C)C)C3=O)cn1	89702249	GNRPRRTZADIQGD-HNNXBMFYSA-N	303.366	0.690	0	40	DCAB	
O=C([C@H]1CCO1)N1CCC(NS(=O)(=O)c2ccccc2)CC1	95445111	ZHJSPUIAWFGETP-CQSZACIVSA-N	324.402	0.745	0	40	DCAB	
CNC(=O)[C@@H]1C[C@H]2CN(Cc3ccncc3)C[C@H]2N1C(C)=O	96054250	BEIVHURUVDBVGI-SOUVJXGZSA-N	302.378	0.249	0	40	DCAB	
CCn1nnc2c1[C@@H](COC)CN(C(=O)c1cnoc1C)C2	96068849	OSOZVZKWSWRHLF-SNVBAGLBSA-N	305.338	0.980	0	40	DCAB	
Cc1cnc(N2CCOC[C@@]3(CCN(CCN(C)C)C3)C2)nc1	96070354	OOVFKKXGFYNSAN-QGZVFWFLSA-N	319.453	0.875	0	40	DCAB	
CC(=O)N1CCN(C(=O)[C@H](C)S(=O)(=O)C2CCCC2)CC1	96403775	OJFPGIJGCRWIRD-NSHDSACASA-N	316.423	0.423	0	40	DCAB	
NC(=O)c1ccc(N2CCN(C[C@H](O)C(F)(F)F)CC2)cc1	97141611	RZNGIUQCHSUYLW-LBPRGKRZSA-N	317.311	0.831	0	40	DCAB	
c1nc2c(c(N3CCOCC3)n1)CN(C[C@H]1CCOC1)CC2	97202025	WMUZRHZCVBEAEB-CYBMUJFWSA-N	304.394	0.708	0	40	DCAB	
CCCN(C)C[C@@H]1CCN(C(=O)Nc2nccn(C)c2=O)C1	97375155	FOAFFPAUSKXQFU-LBPRGKRZSA-N	307.398	0.976	0	40	DCAB	
COCCNC(=O)[C@@H]1C[C@@H]2CCN(Cc3ccncc3)C[C@@H]2O1	97953605	QCFRDHBKKPXHJG-JYJNAYRXSA-N	319.405	0.824	0	40	DCAB	
CC(=O)N1CCN(C(=O)CCNC[C@@H]2C[C@H]3C=C[C@H]2C3)CC1	101543008	VUJBOYBKAPLSBG-JYJNAYRXSA-N	305.422	0.869	0	40	DCAB	
CN1CCN(c2c(NCc3cccc(F)c3)c(=O)c2=O)CC1	101677759	LGBJAUBMGTWYTM-UHFFFAOYSA-N	303.337	0.786	0	40	DCAB	
C[C@@H]1C[C@@H](C)CN(CCNC(=O)N[C@H]2CCS(=O)(=O)C2)C1	107573323	YXQXCMVCSGFHPF-UPJWGTAASA-N	317.455	0.451	0	40	DCAB	
Cc1ccc(C(=O)N(C)CC(=O)N2CCC[C@H](C(=O)O)C2)o1	180168096	LNTCGGORVHBIAQ-NSHDSACASA-N	308.334	0.983	0	40	DCAB	
Cc1ccc(O[C@@H]2CCN(C(=O)c3ccc(=O)[nH]n3)C2)nn1	225421402	PBSRDXZCHFKWNN-SNVBAGLBSA-N	301.306	0.162	0	40	DCAB	
Cc1cc(N2CC[C@@](O)(CN(C)C(=O)c3c[nH]cn3)C2)ncn1	257221044	DNHGGTACYRERKB-OAHLLOKOSA-N	316.365	0.222	0	40	DCAB	
C[C@]1(C(=O)O)CCN(C(=O)CN2Cc3ccccc3C2=O)C1	262193233	SUYBNXNEQOUQEW-INIZCTEOSA-N	302.330	0.966	0	40	DCAB	
NC(=O)[C@@H]1CNCCN1C(=O)CCCc1c[nH]c2ccccc12	322084683	VKBLFRSEGOZSJS-HNNXBMFYSA-N	314.389	0.776	0	40	DCAB	
COCC(=O)N1CC2(C[C@@H](Oc3cncc(C)n3)CCO2)C1	575406537	YPISPZKKDSMZNT-LBPRGKRZSA-N	307.350	0.570	0	40	DCAB	
CC(C)(C)[C@@H]1CNC(=O)[C@@H]1C(=O)NCCCn1ncccc1=O	585149619	JWRJVLCNTRSVGW-YPMHNXCESA-N	320.393	0.158	0	40	DCAB	
COc1ccc(CC(=O)NC[C@@H]2COC[C@@H](O)[C@H]2O)cc1C	585286246	VTGQFFFDEUUEOI-IOASZLSFSA-N	309.362	0.031	0	40	DCAB	
O=C(COc1ccccc1F)N1CC[C@@H](N2C(=O)CNC2=O)C1	585331219	FREXCTYQXGWBGQ-SNVBAGLBSA-N	321.308	0.357	0	40	DCAB	
O=C1[C@H]2C[C@@H]2C(=O)N1C1CN(S(=O)(=O)c2ccccc2)C1	585387002	LUWGYATXXJHCLQ-RYUDHWBXSA-N	306.343	0.064	0	40	DCAB	
COc1ccc(C)cc1S(=O)(=O)N1CC(n2nccn2)C1	888107156	SMOJGTIJFIYRJM-UHFFFAOYSA-N	308.363	0.841	0	40	DCAB	
Cc1ccc(C(=O)O)cc1S(=O)(=O)N1CCN(C=O)CC1	5000291	HXQFLZULJLHHAV-UHFFFAOYSA-N	312.347	0.156	0	40	DCAB	
C[C@@H]1CN(C2=NN=CN=C(N3CCOCC3)S2)C[C@@H](C)O1	8782851	GLZJQCZVYPTCCI-GHMZBOCLSA-N	311.411	0.830	0	40	DCAB	
CS(=O)(=O)CC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)O	12504854	ZSBFDIPIJCQQCV-JTQLQIEISA-N	319.766	0.958	0	40	DCAB	in-vitro
CCOC(=O)c1cn2nc(SCC(=O)OC)nc2nc1C	14165253	HKXQVAOKWTWMFE-UHFFFAOYSA-N	310.335	0.875	0	40	DCAB	
O=C(O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)NCc1ccc2c(c1)OCO2	17054859	XHVAQSUMCKGURD-UVLXDEKHSA-N	319.313	0.910	0	40	DCAB	
COCCNC(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O	24605997	ABDQQPRHXAWNRE-UHFFFAOYSA-N	314.407	0.832	0	40	DCAB	
Cc1nc2c(cc1C(=O)N[C@H]1CCS(=O)(=O)C1)c(C)nn2C	29793562	QRTBJXWUSQJOPT-JTQLQIEISA-N	322.390	0.502	0	40	DCAB	
O=C(CCS(=O)(=O)C1CCCC1)N[C@H]1CCCCNC1=O	40540815	XBESBFMVICCNDF-LBPRGKRZSA-N	316.423	0.519	0	40	DCAB	
C[C@@H]1CCCN(C(=O)CS(=O)(=O)c2nnc3ccccn23)C1	44948118	MIUKXPFOFCBYCW-LLVKDONJSA-N	322.390	0.762	0	40	DCAB	
C[C@@H](CN1CCOCC1)NC(=O)NCc1cccnc1N(C)C	44954700	NXMVRRHHTCMSMS-ZDUSSCGKSA-N	321.425	0.668	0	40	DCAB	
Cc1csc(N2CCN(C[C@H](O)Cn3cccn3)CC2)n1	44975418	FUGMZGSKNYLOJU-ZDUSSCGKSA-N	307.423	0.831	0	40	DCAB	
COc1ncccc1CNC(=O)NC[C@@H](C)N1CCOCC1	48938912	IFWKAPFFAXQVSY-GFCCVEGCSA-N	308.382	0.610	0	40	DCAB	
COCC(=O)N1CCN(C(=O)Cc2noc3ccccc23)CC1	49246544	UZDOQJHWRPAEOS-UHFFFAOYSA-N	317.345	0.688	0	40	DCAB	
Cc1cc(=O)n(CC(=O)NCc2ccc(F)cc2F)c(N)n1	49410988	SRAFZQGTZGVATF-UHFFFAOYSA-N	308.288	0.729	0	40	DCAB	
CCNC(=O)CN1CCN(C(=O)c2cc(CC)ccc2O)CC1	58355166	STBVLLBBVLXYFO-UHFFFAOYSA-N	319.405	0.849	0	40	DCAB	
Cc1nnc(NC(=O)CN2CCO[C@H](Cn3cccn3)C2)s1	69376934	HXDHRJAZKRSGOC-NSHDSACASA-N	322.394	0.383	0	40	DCAB	
CNC(=O)COc1ccccc1CN[C@@H]1CCc2ncnn2C1	69493533	QRMCVFLNZBZUDV-CYBMUJFWSA-N	315.377	0.508	0	40	DCAB	
Cc1cnn([C@H](C)[C@H](C)NC[C@H](O)CN2CCN(C)CC2)c1	69536167	PBQRCGOAWLKLSB-XHSDSOJGSA-N	309.458	0.339	0	40	DCAB	
CCCCN(CC(N)=O)C(=O)c1cnc2ccc(C)cn2c1=O	71795587	DQNZUWACLCPUFR-UHFFFAOYSA-N	316.361	0.731	0	40	DCAB	
COCCCNC(=O)CN(C)[C@@H]1CCCN(c2cccnn2)C1	71877470	MQHLJRRLOZFWMG-CQSZACIVSA-N	321.425	0.530	0	40	DCAB	
CC(C)[C@@H](CNS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)O	87492516	IXVSFQIZBUBJFJ-LLVKDONJSA-N	314.363	0.421	0	40	DCAB	
Cc1[nH]cc(C(=O)NC[C@@H](O)C2CC2)c(=O)c1Br	96004817	HUKBSXQNKURBJF-SECBINFHSA-N	315.167	0.947	0	40	DCAB	
COC(=O)C1=NN[C@@H]2C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@H]12	100639778	KNLOLCCCXCVSNW-QWRGUYRKSA-N	301.302	0.294	0	40	DCAB	
COc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@H]([C@H](O)[C@H]4O)[C@H]3C2=O)cc1	100927001	VQUYMXMZIHBLKK-GAURVVSWSA-N	303.314	0.172	0	40	DCAB	
Cc1cc(CNC(=O)N2CCO[C@@H](Cn3cccn3)C2)on1	171905427	YNHGIUHYUHWRHX-CYBMUJFWSA-N	305.338	0.790	0	40	DCAB	
CC(C)CNc1ccc(C(=O)O)cc1S(=O)(=O)NCCO	217456822	DOFIMPCENISWBJ-UHFFFAOYSA-N	316.379	0.723	0	40	DCAB	
COCC(=O)N1CC2(C1)OCC[C@H]2COCc1ccncc1	247870549	ZFBROPKJZHVXMG-AWEZNQCLSA-N	306.362	0.862	0	40	DCAB	
CCO[C@@H]1CSC2(C1)CN(S(=O)(=O)c1cn(C)cn1)C2	248039724	NTPCYNZBHGODFI-JTQLQIEISA-N	317.436	0.705	0	40	DCAB	
Cn1nc(-c2cccnc2)cc1CNS(=O)(=O)N1CCCC1	253473835	YXOLKEFXGOVGMZ-UHFFFAOYSA-N	321.406	0.912	0	40	DCAB	
CN1C(=O)C2(CCN(CC(N)=O)CC2)C[C@H]1Cc1ccccn1	257237871	HIOKJKVDRWNBOK-CQSZACIVSA-N	316.405	0.422	0	40	DCAB	
Cc1nc(C)c(C(=O)N2CC[C@H]3OCC(=O)N(C)[C@H]3C2)s1	257249686	JJIYJKRXIHTVGV-WDEREUQCSA-N	309.391	0.832	0	40	DCAB	
CC(=O)N1CCN([C@@H]2CCC[C@@H](N(C)C(=O)C3CC3)[C@H]2O)CC1	257262254	LKSNUTQUFWETEN-BZUAXINKSA-N	323.437	0.301	0	40	DCAB	
Cc1cn(C)c([C@H]2CCCN2S(=O)(=O)N2CCOCC2)n1	257303489	SHLMDZBLNIIZOC-GFCCVEGCSA-N	314.411	0.442	0	40	DCAB	
CCn1ncc(CNC(=O)N[C@H](C)c2nnc3n2CCCC3)n1	527821809	KIIFERSPFZVLAN-SNVBAGLBSA-N	318.385	0.786	0	40	DCAB	
CC(=O)N1Cc2ccnn2[C@H](CCNS(=O)(=O)C2CC2)C1	585112943	ZHRCZTSZLUMZNP-GFCCVEGCSA-N	312.395	0.258	0	40	DCAB	
Cc1cc(F)cc(CN2[C@@H]3CNC[C@@H]3OCCS2(=O)=O)c1	1534645862	MSORTNLNDHCPOU-KGLIPLIRSA-N	314.382	0.637	0	40	DCAB	
CC[C@H](C)Nc1nc(OC)nc(Oc2ccc(=O)n(C)n2)n1	526976	RNEHRVYIBRNYIE-QMMMGPOBSA-N	306.326	0.977	0	40	DCAB	
Cc1nc(N2CCN(CC(=O)N3CCOCC3)CC2)sc1C	78876126	MZSAZEAPHISQRA-UHFFFAOYSA-N	324.450	0.741	0	40	DCAB	
Cc1ccc([C@@H](C)NCCNC(=O)[C@H](C)S(C)(=O)=O)o1	79112764	RMINARGDGYSBSC-MNOVXSKESA-N	302.396	0.788	0	40	DCAB	
CC(C)CCC1(CCSC(=N)N)C(=O)NC(=O)NC1=O	4899927	FVAHULUKYLLTRL-UHFFFAOYSA-N	300.384	0.792	0	40	DCAB	
Cc1cccc(NC2=C(Cl)C(=O)O[C@@H]2C(C(N)=O)C(N)=O)c1	101462910	MOMAGXGHSHWHDY-LLVKDONJSA-N	323.736	0.370	0	40	DCAB	
Cn1cc(C(=O)NN2C(=O)N[C@@](C)(c3ccccc3)C2=O)cn1	25875744	JOKSLXINBVCCPX-HNNXBMFYSA-N	313.317	0.532	0	40	DCAB	
CCCn1nc(C(=O)NC(C)(C)C(N)=O)c2ccccc2c1=O	57050854	QSZFAOJIRLGGSS-UHFFFAOYSA-N	316.361	0.800	0	40	DCAB	
CCCc1noc([C@@H](C)n2cnc3c2c(=O)n(C)c(=O)n3C)n1	27775810	RTDVYUDDHCVUJL-MRVPVSSYSA-N	318.337	0.379	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCCC[C@H]2C(N)=O)c1Cl	27976235	MKSJTZAIGCMHEY-ZETCQYMHSA-N	306.775	0.102	0	40	DCAB	
C[C@H](Oc1ccc(F)cc1)C(=O)N[C@@H]1CCS(=O)(=O)C1	2502846	ZITRQXTWNABIBL-GXSJLCMTSA-N	301.339	0.896	0	40	DCAB	
CCS(=O)(=O)c1ccccc1C(=O)N[C@@H]1CC(=O)N(C)C1	71186137	YRHBVMGIYYMYMT-SNVBAGLBSA-N	310.375	0.441	0	40	DCAB	
Cc1cc(NC(=O)CSc2nnnn2C[C@H]2CCCO2)no1	14084672	ASGLZZUCIZELBW-SECBINFHSA-N	324.366	0.879	0	40	DCAB	
COCC(=O)N1CCC(C(=O)NCC(C)(C)CN(C)C)CC1	65540759	CNCYOPHKPRYLHC-UHFFFAOYSA-N	313.442	0.575	0	40	DCAB	
COc1cc(=O)[nH]c(S[C@@H](C)C(=O)Nc2nncs2)n1	4999477	LEZGLLSBFUHSAQ-YFKPBYRVSA-N	313.364	0.749	0	40	DCAB	
CCN(CC)C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCS(=O)(=O)C1	67623049	QBQZTFSPDOHZIZ-NEPJUHHUSA-N	316.423	0.281	0	40	DCAB	
C[C@H](NCCn1cccn1)C(=O)NCc1ccc2c(c1)OCO2	72267809	CMUMACVTGDEJGY-LBPRGKRZSA-N	316.361	0.906	0	40	DCAB	
COC(=O)[C@H](CO)Nc1cc(-c2ccccc2)nc2ncnn12	75606857	MYQUXCHSFSTNAZ-LBPRGKRZSA-N	313.317	0.737	0	40	DCAB	
COc1cccc(/C=C2/NC(=S)NC2=O)c1O[C@@H](C)C(=O)O	409231516	KXBJCZCWRRASPL-QCCBYXMRSA-N	322.342	0.892	0	40	DCAB	
CC(C)C[C@H]1OCCC[C@H]1NC(=O)NCCS(C)(=O)=O	187701657	IYYKJWWBRCIILJ-VXGBXAGGSA-N	306.428	0.924	0	40	DCAB	
Nc1nc(SCCCCC(=O)NCC(=O)O)c2nc[nH]c2n1	6188107	TXIJOQYSMBUPKC-UHFFFAOYSA-N	324.366	0.398	0	40	DCAB	
COc1cnc(C(=O)N2C[C@H](C)[C@H](N3CCOCC3)C2)nc1	551196911	CTQFMFHABZLGRM-WCQYABFASA-N	306.366	0.278	0	40	DCAB	
Cc1nnc(CNC(=O)C(=O)NCc2ccccc2Cl)o1	38718440	XPSXUQCUHBAUJC-UHFFFAOYSA-N	308.725	0.964	0	40	DCAB	
CC(=O)N1CCC[C@H]1c1cnc(CCC(=O)NCCO)cn1	72366469	HLKYOLAPWJDETC-AWEZNQCLSA-N	306.366	0.201	0	40	DCAB	
CN(C)c1nc(N)nc(C(=O)NC[C@@H]2COc3ccccc32)n1	568762392	JBFXZLVWPMYJSA-SECBINFHSA-N	314.349	0.426	0	40	DCAB	
O[C@H](COCc1ccco1)CN1CCN(c2ncccn2)CC1	44866866	AIWYGMJQPQWPFT-AWEZNQCLSA-N	318.377	0.769	0	40	DCAB	
CN(C)CCNC(=O)[C@H]1C[C@@H]2CN(Cc3ccco3)C[C@@H]2N1C	96063696	UXYKIPCDHQJOIJ-BMFZPTHFSA-N	320.437	0.462	0	40	DCAB	
CCOC(=O)c1cc(N)n(-c2ccccc2S(N)(=O)=O)n1	95094636	GMVCLJIUYTZUSX-UHFFFAOYSA-N	310.335	0.279	0	40	DCAB	
Cn1cnn(CC(=O)Nc2ccnn2Cc2ccsc2)c1=O	96496936	ZHXSFSMELRZJEG-UHFFFAOYSA-N	318.362	0.527	0	40	DCAB	
Cn1nccc1CCC(=O)N1CCO[C@@H](c2cnccn2)C1	257245480	IPROEOOQEWMLKM-CQSZACIVSA-N	301.350	0.743	0	40	DCAB	
Cn1cc(C(=O)NC[C@@]2(O)CCCN(c3ccccn3)C2)cn1	257274290	NKJZOSPZHMSKRS-INIZCTEOSA-N	315.377	0.576	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(=O)CCc2nc3ccccc3[nH]2)CCN1	257221604	DPVBMLGAHKLVQA-ZDUSSCGKSA-N	315.377	0.042	0	40	DCAB	
Cc1nonc1CC(=O)N[C@@H]1CCC[C@@H](n2ccnc2)[C@@H]1O	257282875	OVQDVCHHQQHTIZ-MPKXVKKWSA-N	305.338	0.388	0	40	DCAB	
CC(C)OCCN1CCN(C(=O)CNC(=O)NC2CC2)CC1	72307176	KBGUYLOMWLYKGN-UHFFFAOYSA-N	312.414	0.017	0	40	DCAB	
CNC(=O)NC(=O)CN1CCC(C(=O)N[C@@H](C)C(C)C)CC1	58289906	QZILLXPABSVZGZ-NSHDSACASA-N	312.414	0.315	0	40	DCAB	
COC(=O)C1=NN(N=O)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12	5069732	PZCCVITWUIVBNF-GXSJLCMTSA-N	316.273	0.379	0	40	DCAB	
NC(=O)c1ccccc1C(=O)Nc1ccccc1S(N)(=O)=O	5771495	VBBHPYQYJSGMHN-UHFFFAOYSA-N	319.342	0.685	0	40	DCAB	
O=C([C@@H]1CCCO1)N1CCc2nc(N3CCCC3)[nH]c(=O)c2C1	19015001	RURDTUVHOSITTQ-ZDUSSCGKSA-N	318.377	0.434	0	40	DCAB	
O=C([C@H]1CN(Cc2nnc(C3CC3)o2)CCO1)N1CCCC1	1888854167	CMCGOLIOFBXCSU-GFCCVEGCSA-N	306.366	0.770	0	40	DCAB	
COCCn1c2c(ccc1=O)C[C@H](NC(=O)C1(F)CC1)CC2	1615103119	HCSUEEOIVPZZTE-GFCCVEGCSA-N	308.353	0.970	0	40	DCAB	
Cn1cnc2ncnc(N3CCN(c4ccc(O)nn4)CC3)c21	2086992613	SASHJDAHKZPZBY-UHFFFAOYSA-N	312.337	0.186	0	40	DCAB	
CC(C)CN(CC(N)=O)S(=O)(=O)N(C)C1CCCCC1	30337303	QAIFIGYBUTUCHF-UHFFFAOYSA-N	305.444	0.939	0	40	DCAB	
CN1C[C@H](C(=O)N(C)C[C@H]2COc3ccccc3O2)CC1=O	40506249	QKXHBXGXJPZXRF-NEPJUHHUSA-N	304.346	0.763	0	40	DCAB	
Cn1cc(CNCCNS(C)(=O)=O)c(-c2ccncc2)n1	51188293	VTJADDRQDOZLER-UHFFFAOYSA-N	309.395	0.121	0	40	DCAB	
COC(=O)c1nnn(-c2nonc2N)c1CN1CCCCC1	51836	IDVBHBPYGIROOY-UHFFFAOYSA-N	307.314	0.005	0	40	DCAB	
COC(=O)Cc1c(C)c2ccc(OCC(N)=O)cc2oc1=O	489594	BIZZQHILOOPXAZ-UHFFFAOYSA-N	305.286	0.681	0	40	DCAB	biogenic
COc1cc(OC)c(C(=O)OCC(=O)NC(N)=O)cc1OC	2662851	XYHMPRPBXINVIE-UHFFFAOYSA-N	312.278	0.064	0	40	DCAB	
NNc1nc(NCc2ccccc2)nc(N2CCOCC2)n1	3017074	ANLZHCFUERYHGD-UHFFFAOYSA-N	301.354	0.606	0	40	DCAB	
CN(C)c1nc(N(C)C)n(S(=O)(=O)c2cccs2)n1	3104980	APWJBQKDXUIGLP-UHFFFAOYSA-N	301.397	0.709	0	40	DCAB	
CCOC(=O)C1=CC[C@H]2C[C@H](C(=O)OCC)N(C(C)=O)[C@H]2O1	3846733	UCXHIPIJAPEYSV-LOWVWBTDSA-N	311.334	0.980	0	40	DCAB	
COCCNC(=O)Cn1nc(C)n2c(cc3occc32)c1=O	5149259	HMVJANVJQSQFJE-UHFFFAOYSA-N	304.306	0.313	0	40	DCAB	
NC(=O)C(NC(=O)c1ccc(C2CCCCC2)cc1)C(N)=O	12901109	QEGDFZRBQQSWSD-UHFFFAOYSA-N	303.362	0.803	0	40	DCAB	
CCCn1c(SCC(=O)N2C[C@@H](C)O[C@H](C)C2)n[nH]c1=O	14201378	KYELVDCVZXWYEP-NXEZZACHSA-N	314.411	0.709	0	40	DCAB	
CN(CC(=O)NCCO)S(=O)(=O)c1ccc2ccccc2c1	16187860	BIRWRMQIXDTANX-UHFFFAOYSA-N	322.386	0.569	0	40	DCAB	
CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)N2CCCC2)cc1	16322286	SHFNPYAKRRVRMB-LLVKDONJSA-N	312.391	0.984	0	40	DCAB	
CS(=O)(=O)NCC[C@@H]1CCCCN1C(=O)c1cc[nH]n1	19749041	KMLDJLCOZNNADF-JTQLQIEISA-N	300.384	0.344	0	40	DCAB	
COC(=O)c1ccc(NC(=O)CN2CCN(CCO)CC2)cc1	19881450	UXWQZMXCEWGJOC-UHFFFAOYSA-N	321.377	0.022	0	40	DCAB	
C[C@H](Oc1ccc(-n2cnnn2)cc1)C(=O)N1CCN(C)CC1	27976252	DIAOZQJGXAHPRX-LBPRGKRZSA-N	316.365	0.204	0	40	DCAB	
Cc1ccc(NC(=O)Cc2cnc3n(C)c(=O)[nH]c(=O)n23)cc1	28527162	LDPOKINGLGAQDP-UHFFFAOYSA-N	313.317	0.211	0	40	DCAB	
COC(=O)C(C)(C)NC(=O)c1ccc(N2CCOCC2)nc1	36764074	UYASKWQMVHFJSS-UHFFFAOYSA-N	307.350	0.600	0	40	DCAB	
C[C@@H]1CN(C(=O)COc2ccc(S(C)(=O)=O)cc2)CCO1	40479307	YSVDDXPARXOBFY-LLVKDONJSA-N	313.375	0.716	0	40	DCAB	
CN1N=C(C(=O)NC2CCN(c3ncccn3)CC2)CCC1=O	40529278	GIALVLNICIDYGD-UHFFFAOYSA-N	316.365	0.170	0	40	DCAB	
Cn1cc(CNC(=O)[C@]2(C)Oc3ccccc3NC2=O)cn1	41545637	BHSXRMUKKVDLQJ-HNNXBMFYSA-N	300.318	0.826	0	40	DCAB	
O=C(O)[C@H]1CN(C(=O)c2cc(Br)c[nH]2)CCO1	43700683	TTWGMBRESZNVGN-MRVPVSSYSA-N	303.112	0.703	0	40	DCAB	
CCN(C[C@@H]1CCOC1)S(=O)(=O)c1ccc(C(N)=O)cc1	58344178	VYTRJCNSRIEUFX-NSHDSACASA-N	312.391	0.833	0	40	DCAB	
COC(=O)[C@H](C)NC(=O)[C@H]1CSCN1C(=O)OC(C)(C)C	69438240	HHVHCAVOWJGYJC-DTWKUNHWSA-N	318.395	0.974	0	40	DCAB	
CCn1cc(CN2CCCN(C(=O)[C@H]3CCN(C)C3)CC2)cn1	69740997	LFDZPQPJGIRPAH-INIZCTEOSA-N	319.453	0.889	0	40	DCAB	
CC(C)c1nn(C)cc1C(=O)N1CCC2(CC1)NC(=O)NC2=O	71818686	KDBCOGNFDUMVRK-UHFFFAOYSA-N	319.365	0.358	0	40	DCAB	
C[C@@H](Cc1ccco1)NC(=O)c1cn(CC(=O)N(C)C)nn1	71823884	UKWCVBSEWHFENQ-JTQLQIEISA-N	305.338	0.320	0	40	DCAB	
CC(=O)NCC[C@H]1CCCN1S(=O)(=O)c1cn(C)cn1	72368836	MQUSKVWSHDASFS-LLVKDONJSA-N	300.384	0.099	0	40	DCAB	
NC(=O)[C@H]1CCC[C@H]1NC(=O)CCS(=O)(=O)C1CCCC1	76042296	QCEHHIJMKSNHTM-NWDGAFQWSA-N	316.423	0.504	0	40	DCAB	
O=C1CCCN1CCCN1CCO[C@@H](CNc2cccnn2)C1	84429224	YFSLPNLKDKKUNO-AWEZNQCLSA-N	319.409	0.602	0	40	DCAB	
Cn1ccnc1C(=O)N1C[C@@H]2CCN(c3ncccn3)C[C@@H]2C1	96081505	IOVAMWHHRIVJOU-QWHCGFSZSA-N	312.377	0.809	0	40	DCAB	
CS(=O)(=O)[C@H]1CCN(S(=O)(=O)CCc2ccccc2)C1	96098097	ASLQXMTVSMRADA-ZDUSSCGKSA-N	317.432	0.678	0	40	DCAB	
CCN1CCN(C[C@H](C)CNC(=O)N2CCOC[C@H]2C)CC1	96444051	HDDHGXNHLLGRDY-HUUCEWRRSA-N	312.458	0.690	0	40	DCAB	
CC(=O)OC1=C(C)[C@@]2(OC(C)=O)CC[C@H]1[C@H]1C(=O)NC(=O)[C@@H]12	100644142	ODKIAXZDTMMFRC-SQYUCLKFSA-N	307.302	0.438	0	40	DCAB	
O=C(O)C1=C[C@@H](c2ccc3c(c2)OCCO3)n2nnnc2N1	102742028	CDDJQRHRUJTQRI-VIFPVBQESA-N	301.262	0.428	0	40	DCAB	
Cn1cncc1CN1CCC2(CC1)CC(NS(C)(=O)=O)C2	108525167	NXTLXLQLJQGEQH-UHFFFAOYSA-N	312.439	0.714	0	40	DCAB	
CCS(=O)(=O)N1CCC[C@@]2(CCN(CCOC)C2=O)CC1	108536042	VNQMGBZBCFKENQ-CQSZACIVSA-N	318.439	0.687	0	40	DCAB	
COCc1noc(CN2CCN(c3nccc(C)n3)CC2)n1	195571722	RNOMOGZOODSYQN-UHFFFAOYSA-N	304.354	0.637	0	40	DCAB	
O=C(O)c1cnc(NS(=O)(=O)c2ccc(F)cc2)[nH]c1=O	217384379	LXLBLOWOVSOZFX-UHFFFAOYSA-N	313.266	0.408	0	40	DCAB	
Cc1ccc(O[C@@H]2CCN(C(=O)N3CCN(C)CC3)C2)nn1	225430917	DSERQNZFCZZSIY-CYBMUJFWSA-N	305.382	0.606	0	40	DCAB	
COc1ccccc1CC(=O)N[C@@H]1CCc2n[nH]c(=O)cc2C1	225785744	MXFAWPJYDFLAKB-CYBMUJFWSA-N	313.357	0.995	0	40	DCAB	
COCCCNC(=O)c1sc(NS(C)(=O)=O)nc1C	225877034	VEVGSIIXKKUICQ-UHFFFAOYSA-N	307.397	0.589	0	40	DCAB	
Cc1cc(C(=O)NCCn2nnc3ccc(F)cc3c2=O)no1	238884107	PTCXDSGCNJPERE-UHFFFAOYSA-N	317.280	0.657	0	40	DCAB	
COC(=O)c1cc(S(=O)(=O)N(C)Cc2nnc[nH]2)oc1C	252479713	BKQWAQGQERBIPG-UHFFFAOYSA-N	314.323	0.313	0	40	DCAB	
CSc1nc(=O)n(C[C@@H]2C[C@H]3C[C@H]2[C@H]2CCC[C@@H]23)c(=O)n1N	255189038	NIEZJILDPPOVKO-HHHUOAJASA-N	322.434	0.913	0	40	DCAB	
Cc1cncc(C2CCN(C(=O)Cn3cccnc3=O)CC2)n1	257256156	KKHILFKJUMXVGF-UHFFFAOYSA-N	313.361	0.748	0	40	DCAB	
Cn1nccc1C(=O)N1CC[C@H](c2[nH]ncc2S(C)(=O)=O)C1	257291953	QJJIPMZYLGJBOO-VIFPVBQESA-N	323.378	0.176	0	40	DCAB	
CC(C)n1nc2n(c(=O)c1=O)C[C@@]1(CCN(C(=O)C3CC3)C1)C2	306128942	HOYUJYILXVOGPC-INIZCTEOSA-N	318.377	0.171	0	40	DCAB	
C[C@@H](C(=O)N1C[C@@H]2C[C@H](C1)CN1C(=O)CCC[C@H]21)n1cnnn1	524731059	IZGSTJHBTCGFFW-QNWHQSFQSA-N	318.381	0.094	0	40	DCAB	biogenic
CNC(=O)[C@@H]1COC2(CN(C(=O)CC(C)C)C2)CN1CC1CC1	575405456	SOCGICIEMGKKNE-AWEZNQCLSA-N	323.437	0.470	0	40	DCAB	
CNc1ncccc1C(=O)N1CCC[C@]1(COC)CC(N)=O	585277526	MQWLIAQKFZIMPP-OAHLLOKOSA-N	306.366	0.620	0	40	DCAB	
O=C(C1CC(O)C1)N1C[C@@H]2CN(Cc3ccoc3)CCO[C@@H]2C1	1565553506	BIJNOLNHRMXBFN-BHDPWAOGSA-N	320.389	0.710	0	40	DCAB	
O=C1OCCN1[C@H]1CCN(c2cc(=O)n3ccccc3n2)C1	1888842728	GKULNKIMAFOPAY-NSHDSACASA-N	300.318	0.725	0	40	DCAB	
CC(C)N1C[C@]2(COCC1=O)CN(C(=O)c1cocn1)CCO2	2037984131	RJEWJUCOOUEXDF-HNNXBMFYSA-N	323.349	0.153	0	40	DCAB	
O=C(OCCN1C(=O)c2ccccc2C1=O)C1=COCCO1	4871310	KIRUBXMLIBWZOM-UHFFFAOYSA-N	303.270	0.714	0	40	DCAB	
C[C@H](NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)O	8316060	VSEQOHQIPUQVGA-QMMMGPOBSA-N	300.336	0.140	0	40	DCAB	in-vitro
COc1cn(CC(=O)Nc2ccc(C(N)=O)cc2)c(C)cc1=O	12449791	OCFKQKNPENTSON-UHFFFAOYSA-N	315.329	0.903	0	40	DCAB	biogenic
C[C@H](OC(=O)CCNC(=O)c1ccco1)C(=O)N1CCOCC1	12877114	XVVYDZUVZQQXMP-NSHDSACASA-N	324.333	0.190	0	40	DCAB	
C[C@H]1C(=O)N(CC(=O)N2CCOCC2)C(=O)N1c1ccccc1	14169758	DDZINXFFTLUZTR-LBPRGKRZSA-N	317.345	0.703	0	40	DCAB	
O=C(N1CCCCC1)N1CCN(c2ccc3nnnn3n2)CC1	14333508	SVQGGALCTPESJG-UHFFFAOYSA-N	316.369	0.247	0	40	DCAB	
C[C@@H]1CN(C(=O)COc2ccc(-n3cnnn3)cc2)C[C@@H](C)O1	22740481	JQSVBIYZXYVCPH-VXGBXAGGSA-N	317.349	0.677	0	40	DCAB	
Cc1cccc(C)c1NC(=O)CN1CCN(CC(N)=O)CC1	22822059	ZCXAGDJHYSZPGM-UHFFFAOYSA-N	304.394	0.345	0	40	DCAB	
C[C@H](NC(=O)c1ccco1)C(=O)NCc1nnc2ccccn12	23644654	JHYAOPUHFXDFBH-JTQLQIEISA-N	313.317	0.757	0	40	DCAB	
C[C@H](C(=O)N1CCN(C)CC1)n1cc(Br)cn1	28224429	FGXONVLMLCJPSK-SECBINFHSA-N	301.188	0.981	0	40	DCAB	
Cc1nn(C)c(C)c1CNC(=O)C(=O)Nc1ccccc1O	40268156	GJMCBPUDQSSBEK-UHFFFAOYSA-N	302.334	0.997	0	40	DCAB	
CNC(=O)NC(=O)CN1CCC([C@@H](O)c2ccccc2)CC1	40489084	WBRLPMFKWCOWLD-HNNXBMFYSA-N	305.378	0.888	0	40	DCAB	
NS(=O)(=O)c1ccc(CNC(=O)c2cc(C3CC3)[nH]n2)cc1	40497439	RWUUYNZETKIBAZ-UHFFFAOYSA-N	320.374	0.865	0	40	DCAB	
CN(C1CCCCC1)S(=O)(=O)N[C@@H]1CCCCNC1=O	40527143	UHFVCDWNDRDOCM-GFCCVEGCSA-N	303.428	0.754	0	40	DCAB	
O=C(c1ccco1)N1CCN(Cc2cc(=O)c(O)c[nH]2)CC1	41127973	JZBOKUNPLVKXCE-UHFFFAOYSA-N	303.318	0.632	0	40	DCAB	
O=C(CCn1cccn1)NCc1cccnc1N1CCOCC1	42495493	PMMUBMFDFAGRAY-UHFFFAOYSA-N	315.377	0.821	0	40	DCAB	
O=C(CCn1nnc2ccccc2c1=O)NCc1ccncc1	44451369	ZLGLXCJOLFSEDI-UHFFFAOYSA-N	309.329	0.893	0	40	DCAB	
NS(=O)(=O)c1ccc(CNC(=O)CC[C@@H]2CCCO2)cc1	46306399	VZSRQULRSUHBQL-LBPRGKRZSA-N	312.391	0.909	0	40	DCAB	
O=C(NCCNc1ncccn1)C1CCN(C(=O)C2CC2)CC1	47992761	OHEPDIDTFNVAJA-UHFFFAOYSA-N	317.393	0.653	0	40	DCAB	
COc1cc(F)c(S(=O)(=O)N[C@@H]2CCNC2)cc1OC	52093508	IQALPTYLJSQSNY-MRVPVSSYSA-N	304.343	0.483	0	40	DCAB	
CC(C)[C@H](CNC(=O)N[C@H](C)Cn1ccnc1)N1CCOCC1	65399561	RCNJRXSCGTYODO-CABCVRRESA-N	323.441	0.928	0	40	DCAB	
COc1cc([C@@H]2CNC(=O)[C@@H]2C(=O)O)c(OC)c2c1OCO2	66091320	LWLGIQZIEVXYLB-IONNQARKSA-N	309.274	0.347	0	40	DCAB	
CCn1ccnc1CN1CCN(Cc2nnnn2C2CC2)CC1	69432047	YSOFWIFYSHFEAL-UHFFFAOYSA-N	316.413	0.542	0	40	DCAB	
CC(C)OCCC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCCC1	69481961	GNBVQNGCAGYZLE-OLZOCXBDSA-N	318.439	0.179	0	40	DCAB	
Cc1nc(C)n(C[C@@H]2CCCN2CC(=O)N2CCO[C@H](C)C2)n1	69491511	DPNTWEFHROFVDW-DOMZBBRYSA-N	321.425	0.607	0	40	DCAB	
COCc1cccc(S(=O)(=O)NCCN2CCOCC2)c1	72240304	HTAPENRQPBYIPE-UHFFFAOYSA-N	314.407	0.444	0	40	DCAB	
C[C@]1(C(N)=O)CN(S(=O)(=O)c2cccc(F)c2)CCO1	72379558	JLXPEXATTGOTED-GFCCVEGCSA-N	302.327	0.091	0	40	DCAB	
NCC(=O)N1CCC[C@@H](c2ccnc(Nc3cnccn3)n2)C1	72382981	BCQDGCGAPCYINB-LLVKDONJSA-N	313.365	0.675	0	40	DCAB	
COc1ccc([C@@H]2C[C@H]2C(=O)N2CCN(CCO)CC2)cc1	75604809	OOAJMLUNEUCJPO-JKSUJKDBSA-N	304.390	0.935	0	40	DCAB	
O=C([C@H]1CSc2ccccc2O1)N1CCN(CCO)CC1	75604851	UGOWQSIHILZFAH-CYBMUJFWSA-N	308.403	0.676	0	40	DCAB	
Cc1nc(CN(C)[C@@H]2CCN(Cc3nnnn3C3CC3)C2)no1	78891256	FJLWAEUPUXDTQA-GFCCVEGCSA-N	318.385	0.406	0	40	DCAB	
Cn1cc([C@@](C)(O)CNC(=O)[C@@H]2COc3ccccc32)cn1	78939687	MPXDSTZGCLHVLK-CJNGLKHVSA-N	301.346	0.920	0	40	DCAB	
CC(C)N(CC(F)(F)F)C(=O)CN1CCC(NC(N)=O)CC1	81541640	GOSRHONOTGYMGD-UHFFFAOYSA-N	324.347	0.918	0	40	DCAB	
CN1CCN(CCCN2CCN(c3ccccn3)CC2)CC1	89382693	VMUUFPMVZNIDIH-UHFFFAOYSA-N	303.454	0.841	0	40	DCAB	
CC(=O)N1CCCN([C@H]2CN(CCn3cccn3)C[C@H]2C)CC1	89937261	LETWVOXKHYUYSR-WBVHZDCISA-N	319.453	0.758	0	40	DCAB	
CN(C)C(=O)[C@H](Cc1ccccc1)Nc1ccc2nnnn2n1	95975499	UVOGRXXVVFZTQG-LBPRGKRZSA-N	311.349	0.631	0	40	DCAB	
Cn1cc(CN2CCC[C@@]3(CCN(S(C)(=O)=O)C3)C2)cn1	96046998	KAHXKVAMUSJKNW-CQSZACIVSA-N	312.439	0.668	0	40	DCAB	
CNC(=O)CN1CCO[C@H]2CN(C(=O)c3cccc(F)c3)C[C@H]21	96081712	GUSJBNUNJYAHPE-KGLIPLIRSA-N	321.352	0.097	0	40	DCAB	
O=c1n(Cc2nc([C@H]3CCOC3)no2)nc2n1CCCCC2	96462724	YKIZDVDAKFNIDL-JTQLQIEISA-N	305.338	0.706	0	40	DCAB	
O=C(c1c[nH]c(=O)[nH]1)N1CCN(c2ncc(Cl)cn2)CC1	97020778	FDOKUKJODQFWNR-UHFFFAOYSA-N	308.729	0.109	0	40	DCAB	
Cc1nnc2n1C[C@@H](NC(=O)CCOC[C@@H]1CCCO1)CC2	97198402	VQKNMFLUSWFVAJ-STQMWFEESA-N	308.382	0.603	0	40	DCAB	
CCOC(=O)C1=NN(N=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12	101007901	COJFVEBCHFRABB-KOLCDFICSA-N	316.273	0.461	0	40	DCAB	
COc1ccccc1CCNc1c(NCCN(C)C)c(=O)c1=O	101694569	JMJKATXGXWZFGT-UHFFFAOYSA-N	317.389	0.919	0	40	DCAB	
O=C(O)[C@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)N1CCC2(CC1)OCCO2	102329433	OVXSTZJSRAFVMV-BJDJZHNGSA-N	309.318	0.006	0	40	DCAB	
Cc1ccc(N2CC(=O)N[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	102790047	YDLVTWODJUFORV-VXGBXAGGSA-N	314.794	0.750	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)C1[C@H]2CCC[C@H]12	104216541	MLONPSOHYVWXDL-SRVKXCTJSA-N	300.424	0.963	0	40	DCAB	
Nc1cc(C(=O)NC2CC2)ccc1NCCN1CCOCC1	225450744	OHGNETCAKAMUJR-UHFFFAOYSA-N	304.394	0.905	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(=O)c2cc(C)nc(C)c2)Cc2ccnn21	247944852	JQJVOGVLFALKJJ-AWEZNQCLSA-N	313.361	0.838	0	40	DCAB	
CN(C)CC(=O)N1CCO[C@@H]2[C@H](CNc3ncccn3)CC[C@@H]21	248036321	UVLUOPDYSIHRPY-KCQAQPDRSA-N	319.409	0.456	0	40	DCAB	
Cc1ncc(CN2CC[C@H](c3[nH]ncc3S(C)(=O)=O)C2)cn1	257225943	FIMXBZIGHOESEX-LBPRGKRZSA-N	321.406	0.901	0	40	DCAB	
CN1CCC[C@]1(CCCc1cccnc1)C(=O)NCC(N)=O	257285642	PIDBUSUHPRPZFS-MRXNPFEDSA-N	304.394	0.470	0	40	DCAB	
CCN(Cc1cn(C)nn1)C(=O)[C@H]1COCCN1CC(F)F	329536185	ZZCKTYJBYPMLSE-LLVKDONJSA-N	317.340	0.130	0	40	DCAB	
Cc1cc(C(=O)N2CCN(C(=O)[C@@H]3CCCO3)[C@H](C)C2)n[nH]1	332092930	MRBDUVJCXSWTRH-YPMHNXCESA-N	306.366	0.570	0	40	DCAB	
CC(=O)Nc1ncc(S(=O)(=O)N2CCC[C@@H]2C(=O)O)s1	565058016	PJKORVNWZWCRJW-SSDOTTSWSA-N	319.364	0.339	0	40	DCAB	
CC[C@H]1[C@H](CO)CCN1C(=O)c1cc(O)nc2ncn(C)c12	565212634	JOGVQRIRMFFCEJ-ONGXEEELSA-N	304.350	0.907	0	40	DCAB	
Cc1cc(CN2CCCC[C@H]2C(=O)N2CCOCC2)n(C)n1	569947999	RIBAWBAHEULEPJ-HNNXBMFYSA-N	306.410	0.942	0	40	DCAB	
CS(=O)(=O)N1CCC2(CN(C(=O)CCc3ccc[nH]3)C2)C1	1565552071	OHCRPKBEHVYBMX-UHFFFAOYSA-N	311.407	0.441	0	40	DCAB	
CC(C)(C)C(=O)N1CC[C@@H]2CN(S(C)(=O)=O)CCO[C@@H]2C1	2055731569	FJRWEBGYSSPIHU-VXGBXAGGSA-N	318.439	0.541	0	40	DCAB	
Nc1nc(N)c(CCCOc2ccc(C(=O)O)cc2)c(N)n1	1748582	COSWBCSYXHSTSP-UHFFFAOYSA-N	303.322	0.933	0	40	DCAB	
CC(=O)N[C@@H]1[C@H]([C@@H]2COC(C)(C)O2)O[C@H]2OC(C)(C)O[C@@H]21	4530913	ARBXTIYDTCGPSN-MJDLHHQISA-N	301.339	0.519	0	40	DCAB	biogenic
Cn1c(=O)c2c(ncn2CC(=O)c2ccc(F)cc2)n(C)c1=O	4829869	NRHYSRALXWECRV-UHFFFAOYSA-N	316.292	0.456	0	40	DCAB	
COC(=O)c1ccc(/C=C/C(=O)OCC(=O)NC(N)=O)cc1	6602290	OUHFOSKLYGVMOU-QPJJXVBHSA-N	306.274	0.225	0	40	DCAB	
O=C(O)[C@H](Cc1cnc[nH]1)NC[C@H](O)COc1ccccc1	6622737	LLNFAFYDXKAKCD-JSGCOSHPSA-N	305.334	0.435	0	40	DCAB	
Cn1c(COc2cccc3c2CCC3=O)cc(=O)n(C)c1=O	10198268	FRRWGAYTPWWXQP-UHFFFAOYSA-N	300.314	0.792	0	40	DCAB	
COC(=O)c1cc(CNC(=O)c2nccnc2N)ccc1OC	11237604	DNUZUKQWPVCBCW-UHFFFAOYSA-N	316.317	0.784	0	40	DCAB	
CCOC(=O)Cc1c(C)nc(N2CCN(CC)CC2)[nH]c1=O	13639789	RJKBUJAXWOOJJU-UHFFFAOYSA-N	308.382	0.326	0	40	DCAB	
O=c1c2ccc(Cl)cc2ncn1[C@H]1CS(=O)(=O)C[C@H]1O	14198551	ASKKPIVUTWOFDT-WDEREUQCSA-N	314.750	0.380	0	40	DCAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)o1	32627117	LJXCLKXFEKHXCG-QMMMGPOBSA-N	317.319	0.694	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CCC[C@H](c2nncn2C)C1	40527205	YFEKMGHIAJVCIJ-NSHDSACASA-N	301.416	0.581	0	40	DCAB	
Cc1nn(C)c(Cl)c1/C=C/C(=O)N1CCO[C@H](C(=O)O)C1	43701177	BILNBYJJAPDTSR-FSIBCCDJSA-N	313.741	0.707	0	40	DCAB	
Cc1cc(CN2CCN(C(=O)c3ccn(C)c(=O)c3)CC2)no1	44604918	CQTPCZXQMQRNCZ-UHFFFAOYSA-N	316.361	0.640	0	40	DCAB	
COCCCNC(=O)CN1CCN(c2nc(C)cs2)CC1	47890908	IZAXILDPSVYKFF-UHFFFAOYSA-N	312.439	0.726	0	40	DCAB	
O=C1[C@@H]2CCCN2C(=O)N1C[C@@H](O)COCc1ccccc1	65552823	XGUGTMWPAWUBFT-KGLIPLIRSA-N	304.346	0.991	0	40	DCAB	
CC[C@H]1CN(C(=O)NCCCN(C)S(C)(=O)=O)CCO1	65563941	NKHVGCJVBGOTKF-NSHDSACASA-N	307.416	0.088	0	40	DCAB	
Cc1nn(CCO)c(C)c1CNCc1nnc2n1CCCC2	71825231	SPMDSLHLRATBLM-UHFFFAOYSA-N	304.398	0.710	0	40	DCAB	
C[C@@H]1CN(C[C@H](O)Cn2nnc(-c3ccccc3)n2)C[C@@H](C)O1	71832852	JRIHOWNHUAKGFU-NFAWXSAZSA-N	317.393	0.810	0	40	DCAB	
Cn1nccc1[C@@H]1CCCN(CCCNS(C)(=O)=O)C1	72273101	QYTNFACUYZTCJL-GFCCVEGCSA-N	300.428	0.539	0	40	DCAB	
O=C(Cn1cccn1)N[C@H](Cc1ccccc1)C(=O)NC1CC1	72280480	HUWJJZDUCXVYRZ-OAHLLOKOSA-N	312.373	0.889	0	40	DCAB	
COc1ccc(C)cc1CC(=O)N1CCO[C@@](C)(C(N)=O)C1	72379817	KEENVQUHHHZJMM-MRXNPFEDSA-N	306.362	0.649	0	40	DCAB	
COCCn1ccc(NC(=O)N2CCSC[C@@H]2CCO)n1	79110619	DFJJFINITCFQGC-NSHDSACASA-N	314.411	0.861	0	40	DCAB	
O=S(=O)(NCCn1cncn1)N1CCC[C@H]1c1ccco1	84432408	TWFJJKQGLUPNDK-NSHDSACASA-N	311.367	0.543	0	40	DCAB	
O=C(CN1CCN(C[C@@H](O)C2CC2)CC1)NC1CCCCC1	85436832	CPIBOGVUSJSQEN-MRXNPFEDSA-N	309.454	0.824	0	40	DCAB	
COCC(=O)N1C[C@H]2[C@H](CC(=O)N3CCCC3)COC[C@H]2C1	96057220	ZRPRUFVEANYKGJ-MCIONIFRSA-N	310.394	0.366	0	40	DCAB	
O=C(c1cc[nH]n1)N1CCCn2nnc(COCC3CC3)c2C1	96084379	FLTLGUILUNUCGM-UHFFFAOYSA-N	316.365	0.974	0	40	DCAB	
Cn1cc(C(=O)N[C@H]2CN([C@H]3CCOC3)[C@@H]3CCCO[C@H]23)cn1	96186881	ALZYCEAWSAZNGV-BYNSBNAKSA-N	320.393	0.171	0	40	DCAB	
Cn1cc(CN2CC[C@H]3O[C@@H](C(=O)NC4CC4)CC[C@H]32)cn1	96187265	XKSBUZMFSBUBAV-RBSFLKMASA-N	304.394	0.821	0	40	DCAB	
Cn1cncc1CN1CCC[C@]2(CCCN2S(C)(=O)=O)C1	96215114	KUHSFRLMZIHUAU-AWEZNQCLSA-N	312.439	0.810	0	40	DCAB	
O=C(NC[C@@H](O)C(F)(F)F)c1cc(-n2cccn2)ccn1	96450025	OGMGUWTUFKQCGU-SNVBAGLBSA-N	300.240	0.920	0	40	DCAB	
CCOC(=O)c1nnn(C[C@H](O)c2ccc(OC)cc2)c1CO	98211141	UDIKNJLRDDXUDW-ZDUSSCGKSA-N	321.333	0.689	0	40	DCAB	
COC(=O)[C@H]1CCCN1CC(=O)/N=c1\cc[nH]n1[C@@H](C)C1CC1	102067517	YQSJQFQVQXCKTH-ZMJIVUTCSA-N	320.393	0.852	0	40	DCAB	
CNC(=O)[C@@H]1CCCN1C(=O)c1cccc(CS(C)(=O)=O)c1	104357438	BQIBUBSEGJFVNX-ZDUSSCGKSA-N	324.402	0.582	0	40	DCAB	
CCN1CCN([C@@H]2CCN(C(=O)CCN3CCCC3=O)C2)CC1	106806962	OHHSJUKRNSYAEF-OAHLLOKOSA-N	322.453	0.237	0	40	DCAB	
CCOCCN(CC)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O	107492724	DNXXYXAUFMDQFV-UHFFFAOYSA-N	319.361	0.575	0	40	DCAB	
C[C@@H](C(=O)NCC(=O)c1ccccc1)N1CCn2cnnc2C1	195576360	WWPBXKXKDHGQPQ-LBPRGKRZSA-N	313.361	0.481	0	40	DCAB	
CCOC(=O)c1ccc(N/C=c2\sc3ncnn3c2=O)cc1	256027784	BQRTTWUODQOUEC-XFFZJAGNSA-N	316.342	0.897	0	40	DCAB	
CC(=O)N[C@H]1CCN(C(=O)COc2ccccc2F)CC[C@@H]1O	257302467	SDAHVXWLYXDPGY-KBPBESRZSA-N	324.352	0.693	0	40	DCAB	
CNC(=O)[C@H]1CNCCN1C(=O)CCN(C)c1cccc(C)c1	257321794	WDGLJVPZROKWNK-OAHLLOKOSA-N	318.421	0.368	0	40	DCAB	
Cn1cc(-c2c[nH]cc2C(=O)NC[C@@H](O)[C@@H]2CCCO2)cn1	529764952	HTZNVFKZNFQNKN-KGLIPLIRSA-N	304.350	0.685	0	40	DCAB	
CS(=O)(=O)N1CCC(n2cnc3ncccc3c2=O)CC1	575607734	OVZOZEZGGQNYKB-UHFFFAOYSA-N	308.363	0.388	0	40	DCAB	
COC[C@]1(CC(N)=O)CCCN1C(=O)Cn1cc(Cl)cn1	585277551	IPOHIWCUAVIOJK-CYBMUJFWSA-N	314.773	0.420	0	40	DCAB	
CC[C@H](NC(=O)N1CCN(c2nncn2C)CC1)C(F)F	656115845	GQAVLPQPSKNELI-VIFPVBQESA-N	302.329	0.690	0	40	DCAB	
CN(C)c1ccc(N2CCN(CC(=O)N3CCCC3)CC2)nn1	1165057587	RYKAHTSIWIRSIB-UHFFFAOYSA-N	318.425	0.287	0	40	DCAB	
CC(C)n1nc(CN(C)C)c2c1CN(C(=O)c1ncn(C)n1)C2	1565553989	IKZDZXWHTPRARU-UHFFFAOYSA-N	317.397	0.810	0	40	DCAB	
Cc1noc(CN2CCC[C@H](NS(=O)(=O)C3CC3)C2)n1	1889119646	RNRGQWXLBVCMBB-JTQLQIEISA-N	300.384	0.424	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)NC[C@@H](C)N1CCOCC1	24682559	LRYGVMXWCQSXGI-SECBINFHSA-N	303.384	0.290	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)NC[C@H](C)N1CCOCC1	24682554	LRYGVMXWCQSXGI-VIFPVBQESA-N	303.384	0.290	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)NCCOc2ccccc2)o1	24625069	KPRIKVOPPXTULF-UHFFFAOYSA-N	324.358	0.997	0	40	DCAB	
NS(=O)(=O)c1ccc(C(=O)NC[C@H]2Cc3ccccc3O2)o1	56892505	GGPIFWWWCNISPF-SNVBAGLBSA-N	322.342	0.661	0	40	DCAB	
O=C(Cn1ccccc1=O)NCc1ccc2c(c1)OCCO2	44867844	OMDNPGGJDZXPEZ-UHFFFAOYSA-N	300.314	0.936	0	40	DCAB	
CCOC(=O)CCNC(=O)c1ccc2c(c1)NC(=O)CN2C	58297024	QXWFJTZIJSTHHT-UHFFFAOYSA-N	305.334	0.758	0	40	DCAB	
O=C(NC[C@H]1CCS(=O)(=O)C1)[C@H]1COc2ccccc2C1	44908005	ZHELTMDUAVAICM-DGCLKSJQSA-N	309.387	0.789	0	40	DCAB	
CC(C)[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O	2356859	CDCYAYXDNLEFRA-LBPRGKRZSA-N	304.306	0.017	0	40	DCAB	
CCO[C@@H](C)C(=O)N1CCCN(CC(=O)N(CC)CC)CC1	58953001	AWEIRIWIVMJWDF-AWEZNQCLSA-N	313.442	0.814	0	40	DCAB	
CC(C)(C)OC(=O)NC(C)(C)C(=O)NCC(C)(C)C(N)=O	67202184	NBFRXNPYPLYDMS-UHFFFAOYSA-N	301.387	0.917	0	40	DCAB	
O=C(CSc1n[nH]c(=O)n1Cc1ccccc1)NC1CC1	8517728	KGGCLMOKPFQWAU-UHFFFAOYSA-N	304.375	0.990	0	40	DCAB	
CS(=O)(=O)N1CCCC[C@H]1C(=O)Nc1ccnc2ccnn12	71888861	CZNZONJYHIKYNM-JTQLQIEISA-N	323.378	0.482	0	40	DCAB	
NC(=O)CN1CCC(NC(=O)Cn2ccc3ccccc32)CC1	71819836	JEPDLTGHMDWQDX-UHFFFAOYSA-N	314.389	0.707	0	40	DCAB	
CC[C@H]1CN(CC(=O)NCC(F)(F)F)CCN1CCOC	69840609	BBCAEISVRNIBFA-NSHDSACASA-N	311.348	0.708	0	40	DCAB	
CN1CCN(C[C@@H](O)CN(C)c2cnc3ccccc3n2)CC1	71893789	VBBPQLIRUCXOSS-AWEZNQCLSA-N	315.421	0.674	0	40	DCAB	
Nc1cc(=O)[nH]c(SCCN2C(=O)c3ccccc3C2=O)n1	18222557	HKEYSUVUUWKFMV-UHFFFAOYSA-N	316.342	0.740	0	40	DCAB	
CNC(=O)[C@H]1CN(Cc2ccc(N3CCCC3)nc2)CCO1	97081619	WZCLRHWWEJCPNO-CQSZACIVSA-N	304.394	0.629	0	40	DCAB	
Cc1n[nH]c([C@H](NS(=O)(=O)N2CCO[C@H](C)C2)C(C)C)n1	97011969	DDSKDAQSXWPODA-MWLCHTKSSA-N	317.415	0.365	0	40	DCAB	
OC[C@H]1CCCN1c1cc(NCCCN2CCOCC2)ncn1	72275960	JQTWOCASTHIURV-CQSZACIVSA-N	321.425	0.572	0	40	DCAB	
NC(=O)Cn1cc(NC(=O)c2cccc(-n3ccnc3)c2)cn1	72287258	ADQXKTGBZNPWQC-UHFFFAOYSA-N	310.317	0.806	0	40	DCAB	
CNC(=O)[C@H]1CN(CCCN2CCOC2=O)c2ccccc2O1	95373522	FBOPWFAAFKPMSS-CQSZACIVSA-N	319.361	0.842	0	40	DCAB	
Cc1cc(C)c(CNC(=O)NCc2nnc3n2CCC3)c(=O)[nH]1	75111154	PANBOTOIBJUUGV-UHFFFAOYSA-N	316.365	0.529	0	40	DCAB	
Cc1n[nH]c([C@@H]2CN(CC(=O)Nc3nnc(C)s3)CCO2)n1	76049022	UXIDPVOPHATXJW-VIFPVBQESA-N	323.382	0.285	0	40	DCAB	
CCOCCCNC(=O)c1ccccc1CN1C(=O)CNC1=O	32879869	UJEASGUTLHPVON-UHFFFAOYSA-N	319.361	0.895	0	40	DCAB	
CCCCOC(=O)C1=C(C)N[C@]2(O)c3ccccc3C(=O)[C@]12O	6507086	MIQWYWWCDGGBGC-SJORKVTESA-N	317.341	0.980	0	40	DCAB	biogenic
COCCNS(=O)(=O)c1ccc(OCC(=O)N(C)C)cc1	226687122	XJZUQHCLRQUKRG-UHFFFAOYSA-N	316.379	0.078	0	40	DCAB	
CCN1CCOC[C@]2(CCCN(S(=O)(=O)C3CC3)C2)C1	96049617	MRKCIGHXJGRULO-CQSZACIVSA-N	302.440	0.913	0	40	DCAB	
CN(C)C(=O)COC[C@]12COC[C@H]1CN(c1ncc(F)cn1)C2	96108703	HDJUNJYHOHZXFG-ABAIWWIYSA-N	324.356	0.173	0	40	DCAB	
O=C(CCO)N1CCO[C@@]2(CCCN(C(=O)c3ccco3)C2)C1	96074959	SIOAUIXZENUSHU-INIZCTEOSA-N	322.361	0.496	0	40	DCAB	
CCNC(=O)[C@@H]1CC(=O)N(c2cnn(CC(F)(F)F)c2)C1	96101433	GCPYBLQBMYSLKT-MRVPVSSYSA-N	304.272	0.934	0	40	DCAB	
CS(=O)(=O)N1CCc2onc(COc3cccnc3)c2C1	96260111	SVUJGSYNXYTBFX-UHFFFAOYSA-N	309.347	0.966	0	40	DCAB	
c1cnc(N2CC3(CC[C@H](CN4CCOCC4)CO3)C2)nc1	247953452	KYKJQMMKHIXXBC-CQSZACIVSA-N	304.394	0.794	0	40	DCAB	
Cc1ocnc1C(=O)N(C)C[C@]1(O)CCN(c2ncccn2)C1	257288466	PUHIJBNAUFJMIS-OAHLLOKOSA-N	317.349	0.486	0	40	DCAB	
C[C@@H](NC(N)=O)C(=O)N1CCN(CCOc2ccccc2)CC1	25397780	JYRRMIJWSRVUMC-CYBMUJFWSA-N	320.393	0.266	0	40	DCAB	
Cc1nonc1CC(=O)N1CC[C@@H]2[C@@H](CCCC(=O)N2C)C1	257297167	RGEBRGZPFGWSFM-WCQYABFASA-N	306.366	0.780	0	40	DCAB	
C[C@@H]1CCN(CCCNS(C)(=O)=O)C[C@H]1n1ccnc1	252486315	IHGDPHGCUMHUCB-CHWSQXEVSA-N	300.428	0.705	0	40	DCAB	
Cc1cccc(C)c1CS(=O)(=O)N1CCO[C@@H](C(=O)O)C1	568201873	KVGVEUGCPARVLU-CYBMUJFWSA-N	313.375	0.919	0	40	DCAB	
CS(=O)(=O)NC[C@H]1CN(Cc2ccccc2)Cc2ccnn21	585112107	LJHUBMXEIPYVJP-HNNXBMFYSA-N	320.418	0.989	0	40	DCAB	
Cc1cc(C(=O)N2CCN(c3nccs3)C(=O)C2)n(C)n1	1565522650	WPPGUZDMECVNSN-UHFFFAOYSA-N	305.363	0.674	0	40	DCAB	
CC[C@H]1CN(C(=O)COc2cc(C)on2)C[C@H]1N1CCOCC1	84735870	KBBMECRWZCALCI-UONOGXRCSA-N	323.393	0.931	0	40	DCAB	
COC(=O)[C@H]1Cc2nc[nH]c2[C@@H](c2c(CO)cnc(C)c2O)N1	13211773	SQQRDIAUTMZIQN-ZWNOBZJWSA-N	318.333	0.088	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2CC(N3C(=O)CCC3=O)C2)cc1C	206953752	VIXDVCQGGBCJRL-UHFFFAOYSA-N	322.386	0.825	0	40	DCAB	
O=C(OCc1ccccc1)N1CC[C@H]2NCCS(=O)(=O)[C@H]2C1	585670832	QEGFXBBLBIHMGP-KGLIPLIRSA-N	324.402	0.784	0	40	DCAB	
Cc1cc(C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)ncc1F	1889134410	DQKBJMTWDYBNGD-CQSZACIVSA-N	321.352	0.993	0	40	DCAB	
O=S(=O)(N1CCOCC1)N1CCCC[C@@H]1c1cc[nH]n1	257213293	CGYHCCFSQFLUGL-GFCCVEGCSA-N	300.384	0.514	0	40	DCAB	
CC(C)N(C)CC(=O)NCc1nnn2c1C(=O)N(C(C)C)CC2	2055746524	RXMMAYCKGCQXNK-UHFFFAOYSA-N	322.413	0.099	0	40	DCAB	
Cc1nn(C)c(C)c1C(=O)NCc1cn(-c2cccnc2)nn1	575617568	FULLZYUXTDDXBN-UHFFFAOYSA-N	311.349	0.943	0	40	DCAB	
CS(=O)(=O)N[C@H]1CCCN(c2cc(=O)n3ccccc3n2)C1	131367112	VFYREMFRJIMNFJ-NSHDSACASA-N	322.390	0.213	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NCc1cc(F)cc(F)c1	30159810	JNQHMQUYCMXDFJ-UHFFFAOYSA-N	323.299	0.899	0	40	DCAB	
CN(C)c1ccc(NC(=O)[C@H]2CCCN2S(C)(=O)=O)cn1	30571618	GPRMRHISGWMJDA-LLVKDONJSA-N	312.395	0.510	0	40	DCAB	
O=C(COC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)N1CCOCC1	102773412	QLGFZXPIBHEVPE-QJRTVWDNSA-N	323.389	0.720	0	40	DCAB	
NC(=O)Cn1nnc(-c2ccc(CN3CCCCC3)cc2)n1	1371849	CUWHGTJRNRWUCE-UHFFFAOYSA-N	300.366	0.811	0	40	DCAB	
Cc1noc([C@H]2CCCN(C(=O)C3=NN(C)C(=O)CC3)C2)n1	54121416	AXJKCFCXWJMFEZ-JTQLQIEISA-N	305.338	0.692	0	40	DCAB	
Cc1cccc(OCC(=O)NCCNC(=O)c2cnccn2)c1	4985306	IPKKAOPIBLKBQN-UHFFFAOYSA-N	314.345	0.710	0	40	DCAB	
Cc1noc([C@H]2CCCN(C(=O)[C@@H]3CCS(=O)(=O)C3)C2)n1	54662019	AOHYSANOCSRIHJ-WDEREUQCSA-N	313.379	0.519	0	40	DCAB	
CS(=O)(=O)c1ccc(CNC(=O)c2ccc[nH]c2=O)cc1	43072744	MPAFOLQVUZXHOG-UHFFFAOYSA-N	306.343	0.708	0	40	DCAB	
CC(=O)N1CCCN(C(=O)c2nc3nccc(C)n3n2)CC1	55198946	GGESOQYZQIHWLH-UHFFFAOYSA-N	302.338	0.127	0	40	DCAB	
C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)NC[C@@H]1CCCO1)C2=O	12568426	VNTAPGFSFTULSC-WQGACYEGSA-N	323.393	0.782	0	40	DCAB	
Cc1nn(CC(=O)N[C@]2(C)CCS(=O)(=O)C2)c(C)c1Cl	57420514	KFYKEJGYQWYLJB-GFCCVEGCSA-N	319.814	0.847	0	40	DCAB	
CC(=O)N1CCN(C(=O)[C@@H](C)Nc2ccc3c(c2)OCO3)CC1	57923283	GSZXNVAXZXUZAU-LLVKDONJSA-N	319.361	0.906	0	40	DCAB	
C[C@H](C(=O)NCc1ccnc(N2CCCC2)c1)S(C)(=O)=O	44951784	DVBWIQCHHMORJJ-LLVKDONJSA-N	311.407	0.731	0	40	DCAB	
O=S(=O)(N1CCCCC1)N1CCN(c2cnccn2)CC1	28057459	DESYMWRDMOVODN-UHFFFAOYSA-N	311.411	0.329	0	40	DCAB	
O=C1CCC(=O)N1CCSc1nnnn1Cc1ccccc1	28015122	VPURCIZDDUNENW-UHFFFAOYSA-N	317.374	0.963	0	40	DCAB	
C[C@H](C(=O)Nc1ncccn1)N1CCN(c2cnccn2)CC1	58401477	VNCCHYXQTXJJPP-GFCCVEGCSA-N	313.365	0.416	0	40	DCAB	
NC(=O)C1CCN(C(=O)NC[C@H]2Cc3ccccc3O2)CC1	28405582	XSYHWIDLAGIKDC-CYBMUJFWSA-N	303.362	0.897	0	40	DCAB	
CCCn1nc2c(cc1=O)CN(Cc1nnnn1C1CC1)CC2	84759102	ZODFBJKLKKSXLM-UHFFFAOYSA-N	315.381	0.533	0	40	DCAB	
CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1CC(=O)NC1=O	100499191	FUNIGUBTZIWFLM-IUCAKERBSA-N	314.338	0.638	0	40	DCAB	
Cn1c(CNCCc2c(F)cccc2F)cc(=O)n(C)c1=O	48332629	ZYLMPXALDRNBQY-UHFFFAOYSA-N	309.316	0.695	0	40	DCAB	
CN1N=C(C(=O)Nc2cccc(-c3nnnn3C)c2)CCC1=O	14518909	NINQZFOZNULWEZ-UHFFFAOYSA-N	313.321	0.424	0	40	DCAB	
Cc1occc1C(=O)NCC(=O)N[C@H]1CCCC[C@@H]1C(N)=O	96012441	IDQWNVYVVMSVST-RYUDHWBXSA-N	307.350	0.478	0	40	DCAB	
CC(=O)NCc1ccc(C(=O)CSc2nc(N)cc(=O)[nH]2)o1	9636023	WUQRIOQAJSFBKI-UHFFFAOYSA-N	322.346	0.556	0	40	DCAB	
O=C(CNC(=O)c1ccccc1)NCC(=O)Nc1cccnc1	69513197	SKNUCJSXXOBPQG-UHFFFAOYSA-N	312.329	0.566	0	40	DCAB	
C[C@H]1COCCN1C(=O)CCN1C(=O)NC2(CCCC2)C1=O	71804270	OEVKHNMNBLLNBP-NSHDSACASA-N	309.366	0.488	0	40	DCAB	
CCc1n[nH]c([C@@H]2CN(Cc3nnc(C4CC4)n3C)CCO2)n1	89289858	GYDXQRDMQGQGFZ-NSHDSACASA-N	317.397	0.947	0	40	DCAB	
CCc1n[nH]c([C@@H]2CN(C(=O)c3cnn(C)c3C)CCO2)n1	89289798	WNYVZDJCFVTIRV-NSHDSACASA-N	304.354	0.623	0	40	DCAB	
O=C(Nc1nnn[nH]1)[C@H]1CCN(c2ccc(Cl)cc2)C1=O	75137145	WCZKCJBWIDQUPC-SECBINFHSA-N	306.713	0.845	0	40	DCAB	
C[C@@H]1CN(C(=O)[C@H]2COCC(=O)N2Cc2ccccc2)CCO1	89939481	PNJAUTFSRKFQOJ-UKRRQHHQSA-N	318.373	0.661	0	40	DCAB	
CC[C@@H](CO)N1CCN(Cc2ccc(C(=O)NC)cc2)CC1	75962486	YMBBGXBTJAXDES-INIZCTEOSA-N	305.422	0.935	0	40	DCAB	
CNC(=O)COc1ccc(S(=O)(=O)NC(C)(C)C)cc1	409190076	VTELIUZVEYYVMI-UHFFFAOYSA-N	300.380	0.888	0	40	DCAB	
CCOC(=O)Cc1csc(NC(=O)CCn2cnnn2)n1	524732803	OUCXXROEJDNYQQ-UHFFFAOYSA-N	310.339	0.264	0	40	DCAB	
CCn1nnnc1SCC(=O)NCCOc1ccccc1	30970953	SWSFJYZBZQOJSZ-UHFFFAOYSA-N	307.379	0.980	0	40	DCAB	
C[C@H]1CCC(=O)C[C@@H](SC[C@H](O)C(=O)O)CCC(=O)O1	77257154	OGTDCWCKOKLYSK-LSJOCFKGSA-N	304.364	0.999	0	40	DCAB	biogenic,in-vitro
CNC(=O)[C@@]1(C)CN(S(=O)(=O)c2cccc(F)c2)CCO1	72379560	JRCMPMAZLGYWEO-CYBMUJFWSA-N	316.354	0.351	0	40	DCAB	
CNC(=O)[C@@H](C)NS(=O)(=O)c1cc(Cl)ccc1OC	38556545	OZGXNKLLOYBFGT-SSDOTTSWSA-N	306.771	0.761	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1CN1CCN(C(=O)OC(C)(C)C)CC1	223810955	IGRQUFPKJQUNHZ-UHFFFAOYSA-N	324.381	0.424	0	40	DCAB	
O=C([C@@H]1CCCO1)N1CCn2cc(Cn3cncn3)nc2C1	96068005	CUZULEIGFYMXLP-LBPRGKRZSA-N	302.338	0.044	0	40	DCAB	
CS(=O)(=O)[C@H]1CCN(C(=O)c2cnc3ccccc3n2)C1	96364963	PMQHXODNTTZWKO-JTQLQIEISA-N	305.359	0.889	0	40	DCAB	
CCS(=O)(=O)C[C@]1(c2ccc(F)cc2)OC[C@H](CO)O1	96531835	GDIBLLXTYOFEJV-STQMWFEESA-N	304.339	0.821	0	40	DCAB	
CCOC[C@@H]1CN(C(=O)c2ccncn2)Cc2cncn2C1	96215616	RHTVRLUUFUOZAD-GFCCVEGCSA-N	301.350	0.982	0	40	DCAB	
COCCN1C[C@H]2CC[C@@]3(N=C(C)N(CCOC)C3=O)[C@H]2C1	96261522	YCCFFJKZEZBXHB-IJEWVQPXSA-N	309.410	0.620	0	40	DCAB	
Cn1cc([C@@H]2CC(=O)NC23CCN([C@H]2CCOC2)CC3)cn1	96199829	FPLNFVWQQSMKNE-KBPBESRZSA-N	304.394	0.647	0	40	DCAB	
COC[C@H]1C[C@@H]2OCCN(S(=O)(=O)c3cn(C)cn3)[C@H]2C1	96250379	TYGYVMRLEZIMCC-WOPDTQHZSA-N	315.395	0.235	0	40	DCAB	
O=C([C@H]1CCOC1)N1Cc2nccn2C[C@@H](CN2CCCC2)C1	96188398	OIPRKVSRLJUVCX-CABCVRRESA-N	318.421	0.974	0	40	DCAB	
COC(=O)[C@H](NC(=O)c1cnc2scc(C)n2c1=O)C(C)C	95472369	NPFSDVSJVJWFDM-SNVBAGLBSA-N	323.374	0.992	0	40	DCAB	
Cn1nccc1CCC(=O)N[C@@H]1CC[C@@H](n2ccnc2)[C@@H]1O	257332923	XZIYLLZYPSWLGE-UMVBOHGHSA-N	303.366	0.430	0	40	DCAB	
CC(=O)N1CCC(C(=O)N2CCC3(CC2)OCCC[C@@H]3O)CC1	257205034	AXJDCFWGKLVJKO-HNNXBMFYSA-N	324.421	0.777	0	40	DCAB	
CNC(=O)[C@]1(C)CN(C(=O)CCc2cc(Cl)no2)CCO1	257302892	SEVXFQUBYTYBIS-ZDUSSCGKSA-N	315.757	0.624	0	40	DCAB	
C[C@@H](NC(=O)COC(=O)C1=NNC(=O)CC1)[C@H]1C[C@H]2CC[C@H]1C2	102237477	GPXKVUZWIBVMRS-NOOOWODRSA-N	321.377	0.737	0	40	DCAB	
CCc1nc([C@H]2CCCN2CCNS(=O)(=O)CC)no1	72274840	GKUWTULKVUHZOS-SNVBAGLBSA-N	302.400	0.708	0	40	DCAB	
Cc1nc(C)n(C[C@H]2CCCN2C[C@@H](O)CN2CCOCC2)n1	106785706	LPSVLSSURZZPFV-CVEARBPZSA-N	323.441	0.052	0	40	DCAB	
CCc1ccc(CNCCS(=O)(=O)N2CCOCC2)o1	95415457	YMXKGCXNOPNIRZ-UHFFFAOYSA-N	302.396	0.594	0	40	DCAB	
O=C(O[C@H]([C@H]1COCO1)[C@H](O)[C@@H]1COCO1)c1ccccc1	5181807	BZJKHQVJQACHLA-REWJHTLYSA-N	310.302	0.319	0	40	DCAB	
C[C@@H](CO)NS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)(C)O2	12187660	CSACJBQYSKQOGU-QMMMGPOBSA-N	314.363	0.455	0	40	DCAB	
O=C1OCCN1[C@@H]1CCN(c2cc(=O)n3ccccc3n2)C1	1888842727	GKULNKIMAFOPAY-LLVKDONJSA-N	300.318	0.725	0	40	DCAB	
O=C(c1cc[nH]c1)N1CC2(CCN(S(=O)(=O)C3CC3)C2)C1	1565555042	OTHRZMCMAGUPIH-UHFFFAOYSA-N	309.391	0.655	0	40	DCAB	
CC(=O)NCCNC(=O)N(C)Cc1nc2ccccc2c(=O)[nH]1	40476396	BBELZOGAECDXEJ-UHFFFAOYSA-N	317.349	0.201	0	40	DCAB	
CCCCC[C@H](C)NC(=O)Cn1nc(-n2cncn2)ccc1=O	40539755	HVQHPXXRAYQGLU-LBPRGKRZSA-N	318.381	0.909	0	40	DCAB	
O=C(CN1CCC(O)CC1)N1CCN(Cc2ccco2)CC1	51590539	URSBYFMUWAFSIG-UHFFFAOYSA-N	307.394	0.381	0	40	DCAB	
O=C(CN1CCS(=O)(=O)CC1)N1CC[C@@H]1c1ccccc1	53085370	OQGBWNOLYHMPKT-CQSZACIVSA-N	308.403	0.690	0	40	DCAB	
C[C@H](OC(=O)CC[C@H]1NC(=O)NC1=O)C(=O)Nc1ccccc1	19001600	UUNWXPMOJTYZCF-GXSJLCMTSA-N	319.317	0.545	0	40	DCAB	
Cc1cc(C)n2c(SCC(=O)N3CCOCC3)nnc2n1	804308	QJOPITZBAJIECW-UHFFFAOYSA-N	307.379	0.692	0	40	DCAB	
COCCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OC	57946335	CFJKRCVORXNNCE-INIZCTEOSA-N	318.329	0.785	0	40	DCAB	
COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1ccn(C)n1	12557267	VDYMAEZMGJEPOY-UHFFFAOYSA-N	311.319	0.928	0	40	DCAB	
COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)NCC[C@]314	1656906	KFWOOLJUSYSBAD-NZQXGWJPSA-N	303.358	0.498	0	40	DCAB	world
COC(=O)C[C@H](c1ccc[nH]c1=O)c1c(O)cc(C)[nH]c1=O	72403180	QVMFHXALSLRLQB-SNVBAGLBSA-N	304.302	0.772	0	40	DCAB	
CN(CC(=O)N1CCOCC1)C[C@@H]1CCCN1c1cccnn1	72279447	MYVZMYIUEVFUOG-AWEZNQCLSA-N	319.409	0.236	0	40	DCAB	
COc1ccc(CCNC(=N)NCC(=O)N2CCCC2)cc1	57752248	XYTPKRRSJGFYRM-UHFFFAOYSA-N	304.394	0.974	0	40	DCAB	
CC(C)(C)OC(=O)NC[C@@H]1CCCCN1CC(=O)NC(N)=O	58191597	SBYQWXAUSKUDJL-JTQLQIEISA-N	314.386	0.561	0	40	DCAB	
C[C@H](NC(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)[C@@H]1CCCO1	27893848	ZGYGEXLKSNNISN-UFBFGSQYSA-N	303.318	0.514	0	40	DCAB	
Cc1cnn([C@H]2CCCN(C(=O)C3=NN(C)C(=O)CC3)C2)c1	71185767	IZLVMLUUVGFZRT-LBPRGKRZSA-N	303.366	0.963	0	40	DCAB	
O=C1N=C(N2CCOCC2)N/C1=C/c1ccc2c(c1)OCO2	5763900	DHUALHRRYFDDKC-YRNVUSSQSA-N	301.302	0.574	0	40	DCAB	
CCOC(=O)c1sc(NC(=O)c2ccc(=O)n(C)n2)nc1C	7813962	FASSUSVKMPIHCS-UHFFFAOYSA-N	322.346	0.974	0	40	DCAB	
CN1CCN(C(=S)SCC(=O)Nc2nc[nH]n2)CC1	19850366	HDGZIZGAQBSDEE-UHFFFAOYSA-N	300.413	0.009	0	40	DCAB	
C[C@@H]1CN(C(=O)Cn2cnc3c(cnn3C)c2=O)CC(C)(C)O1	71831157	KXWUQLLOLWIFHL-SNVBAGLBSA-N	319.365	0.156	0	40	DCAB	
Cc1cc(C)n(C[C@@H]2CCCN2C(=O)CN2C(=O)CNC2=O)n1	75602059	YRYMJVYPILFVLG-LBPRGKRZSA-N	319.365	0.043	0	40	DCAB	
COc1ccc2c(ccn2CC(=O)N[C@@H]2CCS(=O)(=O)C2)c1	20733155	IYEWPAXTWVXLPG-GFCCVEGCSA-N	322.386	0.953	0	40	DCAB	
COC(=O)Cn1c(=O)nc2n1C(=O)N(c1cccc(OC)c1)C2	36365182	QQHAYWWHFFIIHR-UHFFFAOYSA-N	318.289	0.215	0	40	DCAB	
CCOC(=O)[C@H]1C(=O)NC[C@H]1c1cc(OC)c2c(c1)OCO2	66091582	QTMQEUMTOMGEOS-JOYOIKCWSA-N	307.302	0.817	0	40	DCAB	
O=C(O)[C@@H]1CN(S(=O)(=O)Cc2c(F)cccc2F)CCO1	560480879	AGKRRMGHEAUSQJ-NSHDSACASA-N	321.301	0.580	0	40	DCAB	
O=C(NCCNC(=O)C1CCN(c2ncccn2)CC1)C1CC1	42385050	LESHTINDWNSELY-UHFFFAOYSA-N	317.393	0.335	0	40	DCAB	
O=C(CC1CC1)NC[C@]12COC[C@H]1CN(c1ncc(F)cn1)C2	96108423	KNYPEZXLAPKIKW-WBMJQRKESA-N	320.368	0.985	0	40	DCAB	
O=C(N1CCOCC1)N1C[C@@H]2CN(Cc3cccnc3)C[C@@H]2C1	96161519	WGWHIFYLBRNONL-IYBDPMFKSA-N	316.405	0.897	0	40	DCAB	
Cc1cc(CN2C[C@H]3OC[C@H](C(=O)N4CCCCO4)[C@H]3C2)no1	96209606	NDGIVLWNQBEIFU-QLFBSQMISA-N	321.377	0.984	0	40	DCAB	
CC[C@H](C)N(C)C(=O)c1nc2c(o1)CN(S(C)(=O)=O)C2	96254371	TXHJPKVJDBPHCT-QMMMGPOBSA-N	301.368	0.820	0	40	DCAB	
COCCCNC(=O)CN(C)[C@H](C)C(=O)NCC(F)(F)F	96982288	YETLLOLSOZYHEY-SECBINFHSA-N	313.320	0.138	0	40	DCAB	
COC[C@H](C)NC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1	24546465	IWEJHZMYLMYLHD-WDEREUQCSA-N	320.345	0.919	0	40	DCAB	
Cc1cc(N2CC[C@](O)(CNC(=O)c3cccn3C)C2)ncn1	257243324	IGKCDGFDWIJLBN-INIZCTEOSA-N	315.377	0.495	0	40	DCAB	
CCOC(=O)Nc1cccc(N[C@H]2CS(=O)(=O)C[C@@H]2O)c1	256029624	AXPJOAAHBUXTSC-RYUDHWBXSA-N	314.363	0.825	0	40	DCAB	
COCCNC(=O)c1cn2c(n1)[C@@H](C)N(C(=O)C(C)C)CC2	585096596	VFDNUPHZRCMLRE-LLVKDONJSA-N	308.382	0.819	0	40	DCAB	
CN(C)C(=O)CO[C@@H]1CCOC2(C1)CN(C(=O)C1CCC1)C2	585093706	XIHLODNQFAPLFH-CYBMUJFWSA-N	310.394	0.651	0	40	DCAB	
CN(C)CCNC(=O)c1cccc(CNC(=O)NC2CC2)c1	67015259	MUSGUFUAKSASSH-UHFFFAOYSA-N	304.394	0.940	0	40	DCAB	
COc1ccccc1CCNC(=O)CNC[C@@H]1CN(C)CCO1	72267980	OQGXTEZRWVXLPA-OAHLLOKOSA-N	321.421	0.274	0	40	DCAB	
CC[C@@](C)(CNC(=O)Cn1ccccc1=O)N1CCOCC1	40089361	YEKIQKAYOWVLMY-INIZCTEOSA-N	307.394	0.465	0	40	DCAB	
Cc1nnc(N2CCC(NS(=O)(=O)C3CC3)CC2)s1	1889102311	FNDSXHDNCFJOPK-UHFFFAOYSA-N	302.425	0.897	0	40	DCAB	
COC(=O)[C@H](C(C)=O)C(c1ccncc1)[C@@H](C(C)=O)C(=O)OC	5260813	DIAUSANRALALDL-CHWSQXEVSA-N	321.329	0.922	0	40	DCAB	
C[C@@H]1CN(c2nccc(CN3CCN(C)CC3)n2)C[C@@H](C)O1	19497690	CZLJDLSZJZURJD-ZIAGYGMSSA-N	305.426	0.838	0	40	DCAB	
CC(C)S(=O)(=O)N1CC[C@@H](Oc2cncc(N(C)C)n2)C1	225408056	YLIQKCPARLKDLE-LLVKDONJSA-N	314.411	0.734	0	40	DCAB	
Cc1cc(C(=O)N[C@@H]2CCc3nn(C)c(=O)cc3C2)nn1C	585149404	OPQCPKXHCDJUGJ-LLVKDONJSA-N	301.350	0.110	0	40	DCAB	
Cc1nc(N2CCO[C@H](C(=O)NC3CC3)C2)c2cnn(C)c2n1	1888857234	NZHSJSLXQHMHNX-LBPRGKRZSA-N	316.365	0.156	0	40	DCAB	
CNC(=O)[C@H]1C[C@]2(CO1)CN(Cc1ccc(OC)cc1)CCO2	2056226177	MHICVUKNTXUMLX-NVXWUHKLSA-N	320.389	0.801	0	40	DCAB	
O=c1cccnn1CCNS(=O)(=O)c1ccc(F)cc1F	11856331	SDWGVVDYXBOMPE-UHFFFAOYSA-N	315.301	0.500	0	40	DCAB	
Cn1c(C(=O)N2C[C@H]3CN(CC4CC4)C(=O)[C@H]3C2)cccc1=O	2055772753	YUXFUPPARLOXOI-OLZOCXBDSA-N	315.373	0.326	0	40	DCAB	
C[C@@H](CNS(=O)(=O)c1c(F)cccc1F)N1CCOCC1	40510304	DLJFYSOGMSBFLO-JTQLQIEISA-N	320.361	0.964	0	40	DCAB	
O=C1O[C@H](C(=O)NCCNc2ncccn2)Cc2ccccc21	40535557	OHNYMIISJNORAY-ZDUSSCGKSA-N	312.329	0.786	0	40	DCAB	
O=C(CN1CCCS1(=O)=O)N[C@H]1[C@@H]2c3ccccc3CC[C@H]21	101747484	CIZMHEALVKZNIU-FVQBIDKESA-N	320.414	0.867	0	40	DCAB	
CCn1nc(C(=O)N2CC[C@@H](C(N)=O)C2)c2ccccc2c1=O	41126590	VXOARZJZKBWIHD-SNVBAGLBSA-N	314.345	0.364	0	40	DCAB	
NC(=O)[C@H]1CCN(C(=O)C[C@H]2Sc3ccccc3NC2=O)C1	53893296	HOIBDMGSIYGWFT-JOYOIKCWSA-N	319.386	0.823	0	40	DCAB	
CCn1cc(NC(=O)NCc2ccc(S(N)(=O)=O)cc2)cn1	43645296	GXQYAAKPTNHZRM-UHFFFAOYSA-N	323.378	0.872	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1cc(F)ccc1F	20030495	WVKOEPSDRZTGBQ-UHFFFAOYSA-N	317.273	0.451	0	40	DCAB	
O=C(Cn1cncn1)N1CCC(c2nnc3n2CCC3)CC1	57145733	HUZULZJFISQRNI-UHFFFAOYSA-N	301.354	0.222	0	40	DCAB	
Cc1oncc1C(=O)N1CCC2(CC(NS(C)(=O)=O)C2)C1	108528030	RWYFXJVDPRQOHF-UHFFFAOYSA-N	313.379	0.527	0	40	DCAB	
CCN1C(=O)C[C@H](Nc2ccc3c(c2)NC(=O)[C@H](C)O3)C1=O	44828172	OWQIAKCWXCXJNP-KWQFWETISA-N	303.318	0.965	0	40	DCAB	
CNC(=O)CN(C)C[C@H](O)Cn1cnc2cc(C)c(C)cc21	44975303	NASBLJAAECZVIL-ZDUSSCGKSA-N	304.394	0.692	0	40	DCAB	
CC(=O)Nc1nc2ccc(C(=O)N3CCNC(=O)C3)cc2s1	13736588	JNGHHTAESLFMGE-UHFFFAOYSA-N	318.358	0.827	0	40	DCAB	
CCCn1c(SCC(=O)N[C@H](C(C)=O)C(C)C)n[nH]c1=O	14567012	OELMDWDXECMJLB-NSHDSACASA-N	314.411	0.803	0	40	DCAB	
Cc1cc([C@@H]2CCCN(C(=O)CCNS(C)(=O)=O)C2)n[nH]1	84110428	BGEDFIYMMCDUOK-LLVKDONJSA-N	314.411	0.363	0	40	DCAB	
COC(=O)CNC(=O)[C@@H]1CC(=O)N(Cc2ccc(OC)cc2)C1	69513491	WDVYDDCXQSZHED-GFCCVEGCSA-N	320.345	0.333	0	40	DCAB	
C[C@@H]1CN(C(=O)CCCN2C(=O)NC(C)(C)C2=O)C[C@@H](C)O1	71833134	HPFFVDPHRIGPEG-GHMZBOCLSA-N	311.382	0.733	0	40	DCAB	
COCCN1CCN(CC(=O)NCc2ccccn2)C[C@@H]1C	69815860	GIYPAJHDLUXDJV-AWEZNQCLSA-N	306.410	0.350	0	40	DCAB	
CCN1CCC[C@H]1[C@@H]1CCCN1C(=O)CN1CSCC1=O	69899246	BHIDCZJPTIGXIO-STQMWFEESA-N	311.451	0.995	0	40	DCAB	
NS(=O)(=O)[C@@H]1CCCN(C(=O)CN2CCc3ccccc32)C1	72293133	MMNBCCYMRXZLHB-CYBMUJFWSA-N	323.418	0.329	0	40	DCAB	
CCc1nc(CN(C)[C@H]2CCN([C@@H](C)C(=O)N(C)C)C2)no1	95402654	HFMVXBUTIGHDGH-RYUDHWBXSA-N	309.414	0.615	0	40	DCAB	
Cn1nccc1[C@H]1CCCN(CCN2C(=O)NC(C)(C)C2=O)C1	89917026	BGALXHGIBIFNNU-LBPRGKRZSA-N	319.409	0.930	0	40	DCAB	
COc1cccc(CCNC(=O)CN2CCN(C)C[C@H]2C)c1	89939055	JMHKURCGSWQRKI-CQSZACIVSA-N	305.422	0.990	0	40	DCAB	
CC(C)C[C@@H](N)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)O)CC1	8971725	HOFBKIOPHRQWQM-CMPLNLGQSA-N	313.398	0.188	0	40	DCAB	biogenic
CCOC(=O)COc1ccc(S(=O)(=O)NCCOC)cc1	409121442	WZQSGLRJOLRPDS-UHFFFAOYSA-N	317.363	0.553	0	40	DCAB	
CCCn1ncc(S(N)(=O)=O)c1I	408717476	BVIVPYJEKAVIMT-UHFFFAOYSA-N	315.136	0.545	0	40	DCAB	
CNC(=O)[C@@]1(C)CN(C(=O)Cc2cc(C)ccc2OC)CCO1	72379819	LQHBMCIPICVZRY-QGZVFWFLSA-N	320.389	0.910	0	40	DCAB	
O=c1[nH]c(O)ncc1S(=O)(=O)N[C@@H]1CCCc2ccccc21	33327134	PLPQKEAQPMQDSE-LLVKDONJSA-N	321.358	0.831	0	40	DCAB	
CC(=O)N(C)Cc1cncc([C@@H]2CCCN2CC(=O)N(C)C)n1	72366118	PSKMWQSUIFGBDM-HNNXBMFYSA-N	319.409	0.680	0	40	DCAB	
C[C@@]1(C(N)=O)CN(C(=O)Cc2ccc3c(c2)CCC3)CCO1	72379800	LARAFGXTFNGUKI-KRWDZBQOSA-N	302.374	0.821	0	40	DCAB	
Cc1nn(C)c2sc(C(=O)N3CCO[C@@H](C(=O)O)C3)cc12	49864797	SRIKNDPNWPDMKB-SECBINFHSA-N	309.347	0.869	0	40	DCAB	
Cc1ccc([C@](C)(O)CNC(=O)c2nc3nccc(C)n3n2)o1	80901467	TZHPBLIUTAFIMS-OAHLLOKOSA-N	315.333	0.972	0	40	DCAB	
CN1CCN(C(=O)COCc2nc(-c3ccncc3)no2)CC1	96182044	RVZGEWKVYFFWAQ-UHFFFAOYSA-N	317.349	0.422	0	40	DCAB	
C[C@H](Cc1ccccc1F)C(=O)NCCCS(N)(=O)=O	96414319	JDACQYAEHYBMRY-SNVBAGLBSA-N	302.371	0.799	0	40	DCAB	
O=C(C[C@@H]1Oc2ccccc2NC1=O)NCCc1c[nH]cn1	96232434	FPKJOKYFJWQIDG-ZDUSSCGKSA-N	300.318	0.858	0	40	DCAB	
O=S(=O)(C1CC1)N1CCCn2c(nnc2Cn2cccn2)C1	96259664	NXMQHBXWRZRQDW-UHFFFAOYSA-N	322.394	0.221	0	40	DCAB	
CC(=O)N[C@H](C)C(=O)N1CCN(CC(F)(F)F)C[C@H](C)C1	331935122	WUVURZOMZZPBHE-VHSXEESVSA-N	309.332	0.854	0	40	DCAB	
COC(=O)CCC(=O)N1C[C@H]2CN(Cc3ccccn3)C[C@@H]2C1	96080929	LAYMJYJCQJXHHA-ZIAGYGMSSA-N	317.389	0.925	0	40	DCAB	
CNC(=O)CO[C@H]1COC2(CCN(c3cnccn3)CC2)C1	96220471	WTIBZPGVSFZCLW-GFCCVEGCSA-N	306.366	0.367	0	40	DCAB	
Cc1c[nH]c([C@@H]2CN(C(=O)c3cnc(O)nc3O)CCO2)n1	257264408	LUGPUDCYFXMLIF-VIFPVBQESA-N	305.294	0.133	0	40	DCAB	
CN(CC(=O)N1C[C@@H](C(=O)O)c2ccccc21)S(C)(=O)=O	262833396	RXVLTNRYHHPONY-SNVBAGLBSA-N	312.347	0.093	0	40	DCAB	
C[C@@H](C(=O)NC(N)=O)N1CCN(Cc2ccccc2F)CC1	25412605	MGQQNSSHSASMSR-NSHDSACASA-N	308.357	0.527	0	40	DCAB	
O=C(CCc1ccccc1)N1CC[C@](O)(CNC2CC2)[C@@H](O)C1	585289125	FETYNENIBSZFLQ-WMZOPIPTSA-N	318.417	0.696	0	40	DCAB	
O=C(NC[C@@H]1COC[C@@H](O)[C@H]1O)c1cnc2ccccc2c1	585283657	CNLUNNLCGCVGMN-YUELXQCFSA-N	302.330	0.333	0	40	DCAB	
COc1nn(C)cc1C(=O)NC[C@@]1(O)CCCc2occc21	1565522126	IWMLDLKRFBJLOB-HNNXBMFYSA-N	305.334	0.976	0	40	DCAB	
O=C(c1cnc(-c2ccccn2)s1)N1CCN(CCO)CC1	75604572	UBFZMGZCFURMKN-UHFFFAOYSA-N	318.402	0.955	0	40	DCAB	
Cc1cc(C)n(CCNC(=O)Cn2nc(C3CC3)ccc2=O)n1	575621508	XSKCVOAAGIUSQS-UHFFFAOYSA-N	315.377	0.750	0	40	DCAB	
Cc1nsc(N2CCC[C@@H](NS(=O)(=O)C3CC3)C2)n1	1889102312	HJOIYZYOOURYHH-SECBINFHSA-N	302.425	0.897	0	40	DCAB	
CCn1cc(CN2C[C@@H](C(=O)NC)C3(CCOCC3)C2)cn1	2056225303	KADHLBPGRKLCIX-AWEZNQCLSA-N	306.410	0.878	0	40	DCAB	
O=C(C1CC(O)C1)N1CC[C@H]2C[C@@H](C(=O)N3CCCC3)O[C@H]2C1	1565546876	FYEQLYXNWBBHNH-IIZVFWCOSA-N	322.405	0.386	0	40	DCAB	
COc1ccc(C(=O)NCCn2ncccc2=O)cc1OC	11856243	LHURKUUAMZZNQK-UHFFFAOYSA-N	303.318	0.691	0	40	DCAB	
CCn1nnc2c(=O)n(CC(=O)NC3CCCCC3)cnc21	13531486	JKVHXMXIGBQQAZ-UHFFFAOYSA-N	304.354	0.457	0	40	DCAB	
CC(C)CCNC(=O)NC(=O)COC(=O)C1=COCCO1	4166923	GBSJJSATIWVEIP-UHFFFAOYSA-N	300.311	0.290	0	40	DCAB	
CC(=O)Nc1ccc(OS(=O)(=O)N2CCOCC2)cc1	4666972	IVJIMDJSBUACFH-UHFFFAOYSA-N	300.336	0.601	0	40	DCAB	
Cc1cc2c(=O)n3c(nc2s1)CCN(C(=O)CCCN)CC3	12255054	MFBFYPPCZKIKLM-UHFFFAOYSA-N	320.418	0.890	0	40	DCAB	
Cn1nc(Sc2ccc3c(c2)OCCCO3)c(=O)n(C)c1=O	12850292	JCJLUDYQFZMRPH-UHFFFAOYSA-N	321.358	0.792	0	40	DCAB	
O=C(CCc1ccc(S(=O)(=O)NC2CC2)cc1)NCCO	19930456	VUAKAEIJDUHPQJ-UHFFFAOYSA-N	312.391	0.168	0	40	DCAB	
Cc1nn(C)c(C)c1CN(C)C(=O)c1c(C(=O)O)cnn1C	20318486	WJUKMWMOTGKKFM-UHFFFAOYSA-N	305.338	0.741	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CCCN(C(=O)/C=C/c2cccnc2)C1	29199432	LEOVIERDXNOWKL-KTRBRXNASA-N	309.391	0.635	0	40	DCAB	
CNC(=O)c1ccc(S(=O)(=O)NCCCn2cccn2)cc1	30518636	VFAYSNXZDUTFQT-UHFFFAOYSA-N	322.390	0.611	0	40	DCAB	
C[C@H]1COCCN1C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O	33050195	VFUKSUSNHFPGOJ-NSHDSACASA-N	324.402	0.870	0	40	DCAB	
O=C1O[C@H](C(=O)N[C@@H]2CCCCNC2=O)Cc2ccccc21	40521498	QAHOUWSBMDCECS-OLZOCXBDSA-N	302.330	0.553	0	40	DCAB	
C[C@H](CNC(=O)Cn1ncc2ccccc2c1=O)N1CCCC1	42507436	NCZKYIAITKXVGH-CYBMUJFWSA-N	314.389	0.997	0	40	DCAB	
Cc1ccc(F)cc1NC(=O)C(=O)NCCCN1CCOCC1	42646137	HCOHBKKWHQBIAE-UHFFFAOYSA-N	323.368	0.911	0	40	DCAB	
CS(=O)(=O)NC[C@H]1CCCCN1C(=O)CC(F)(F)F	42723757	RGITVKBJXZMBQU-MRVPVSSYSA-N	302.318	0.869	0	40	DCAB	
C[C@@H]1CN(C(=O)Cn2cnc3ccc(F)cc3c2=O)CCO1	43732215	OQJLBBTUMAPKJF-SNVBAGLBSA-N	305.309	0.783	0	40	DCAB	
O=C(C1CCN(Cc2nnnn2C2CC2)CC1)N1CCOCC1	44071206	WNNKOTKMXCTDIW-UHFFFAOYSA-N	320.397	0.079	0	40	DCAB	
Cc1nc(Cl)cc(N(C)C[C@H](O)CN2CCN(C)CC2)n1	71893784	KUAUYMDXXOCPTJ-LBPRGKRZSA-N	313.833	0.483	0	40	DCAB	
CN(C)C(=O)CNC(=O)[C@@H]1CC(=O)N(C)[C@@H]1c1ccc(F)cc1	72242142	APOMQEYJQYGAGI-IUODEOHRSA-N	321.352	0.550	0	40	DCAB	
Cn1cc(CN2CCC[C@H]2c2[nH]ncc2S(C)(=O)=O)cn1	72366145	AVUQVFHYHHYYEW-NSHDSACASA-N	309.395	0.884	0	40	DCAB	
CS(=O)(=O)N1CC[C@@H](Cc2ccc(-c3cncnc3)nn2)C1	72366221	CYTPPTSCPVUCCV-NSHDSACASA-N	319.390	0.758	0	40	DCAB	
O=C([C@H]1COCC(=O)N1Cc1ccccc1)N1CCSCC1	89834787	ZRAATQPCCDIZMK-CQSZACIVSA-N	320.414	0.989	0	40	DCAB	
COC(=O)c1nc(NC(=O)c2ccc3nnnn3c2)sc1C	95478842	ANNGVCBDPGLZIA-UHFFFAOYSA-N	318.318	0.928	0	40	DCAB	
Fc1cnc(N2CCCn3c(nnc3Cn3cnnc3)C2)nc1	96084785	LILZMUBETGFIKO-UHFFFAOYSA-N	315.316	0.257	0	40	DCAB	
COCCNC(=O)[C@H]1OCC(=O)N(C)[C@@H]1c1ccc(F)cc1	96181739	MDHLHQZMYOXDJB-KGLIPLIRSA-N	310.325	0.487	0	40	DCAB	
CC(C)N1CCO[C@]2(COCCN(Cc3cnn(C)c3)C2)C1	96228945	PLQCURFAOXVDLK-INIZCTEOSA-N	308.426	0.732	0	40	DCAB	
CN(C)C(=O)CN1CCO[C@H]2CN(Cc3cccc(F)c3)C[C@H]21	96248699	NWYJYKSWBXTGSL-CVEARBPZSA-N	321.396	0.799	0	40	DCAB	
COCCN1C[C@@H]2CCCO[C@@H]2[C@H](NC(=O)c2ccnnc2)C1	97953497	YNIMVWQWOUNGMS-ZNMIVQPWSA-N	320.393	0.332	0	40	DCAB	
C[C@H]1CN(c2ccc(CNC(=O)N[C@H](C)CO)cn2)C[C@@H](C)O1	106090585	FDDANMLXWDTDRY-UPJWGTAASA-N	322.409	0.875	0	40	DCAB	
O=S(=O)(NC[C@@H]1CN2CCC[C@H]2CO1)c1cccs1	107348260	XKFSGPAPYXTYEO-WDEREUQCSA-N	302.421	0.890	0	40	DCAB	
CC(=O)N1CCC(Cc2cncc(N3CC[C@H](O)C3)n2)CC1	257328343	XFFBXIBYSGJOHW-HNNXBMFYSA-N	304.394	0.849	0	40	DCAB	
CN(C)c1ccc(C(=O)NC2(C(N)=O)CCOCC2)c(F)c1	378246722	RVWOZQUJRBZUQI-UHFFFAOYSA-N	309.341	0.656	0	40	DCAB	
CCNS(=O)(=O)[C@H]1CCN([C@@H](C(=O)O)c2ccsc2)C1	517382057	RKZOYGRIQANGJS-WDEREUQCSA-N	318.420	0.887	0	40	DCAB	
COc1ccc(CCS(=O)(=O)NC[C@@]2(O)CCOC2)cc1	575415684	OHCTVALBQSYTGP-AWEZNQCLSA-N	315.391	0.309	0	40	DCAB	
CO[C@@H]1CCN(C(=O)CC2(O)CCCCC2)C[C@H]1CC(N)=O	585275636	FKJNRDOKYYGMPI-CHWSQXEVSA-N	312.410	0.811	0	40	DCAB	
Cc1cc(OCC2CCN(C(=O)Cn3cncn3)CC2)ncn1	1565522099	BGZHNPPWIUGKKU-UHFFFAOYSA-N	316.365	0.694	0	40	DCAB	
COC[C@@H]1CN(C)C(=O)[C@H]2CCN(C(=O)c3cc[nH]n3)CC[C@@H]12	1565547623	QSWPKNWEFDCSIG-AVGNSLFASA-N	320.393	0.613	0	40	DCAB	
C[C@@]1(c2n[nH]cc2S(C)(=O)=O)CCCN(CC(=O)O)C1	1848355278	XHIBPMUPWQSYTH-GFCCVEGCSA-N	301.368	0.251	0	40	DCAB	
Cc1noc(CN2CCC(c3nn(C)c(=O)n3C3CC3)CC2)n1	1888856916	XVXPRRCJRGUXLV-UHFFFAOYSA-N	318.381	0.988	0	40	DCAB	
Cc1cncc(C(=O)N2CC[C@]3(COCC(=O)N(C)C3)C2)c1	2037985142	YRITXSSWRWSKCJ-MRXNPFEDSA-N	303.362	0.711	0	40	DCAB	
C[C@](CCP(=O)(O)O)(NC(=O)Cc1ccccc1)C(=O)O	2139773	YHHVYLNLHAWMIC-CYBMUJFWSA-N	315.262	0.756	0	40	DCAB	biogenic
Cc1c(CNC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)cnn1C	2808072	QFPWGIJVEFXZEG-LLVKDONJSA-N	314.411	0.016	0	40	DCAB	
CC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)Nc1ccc(C)cc1	4107549	IIKVNGGJMDHROY-ZDUSSCGKSA-N	312.391	0.873	0	40	DCAB	
CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(N)=O	4611623	OXKVPIHNMCQPAF-UTLUCORTSA-N	301.387	0.916	0	40	DCAB	
O=C1COc2ccc(C(=O)COC(=O)c3cnccn3)cc2N1	6486520	SSWOGERJYCVPHZ-UHFFFAOYSA-N	313.269	0.847	0	40	DCAB	
O=C(O)[C@@H](Cc1cnc[nH]1)NC[C@H](O)COc1ccccc1	6622738	LLNFAFYDXKAKCD-GXTWGEPZSA-N	305.334	0.435	0	40	DCAB	
CCCn1c(SCC(=O)NC[C@@H]2CCCO2)n[nH]c1=O	9593994	UHGBUUZPKAWWQO-VIFPVBQESA-N	300.384	0.369	0	40	DCAB	
O=C(COc1cccc2c1CCC2=O)N[C@@H]1CCS(=O)(=O)C1	10198022	CCVPWEHRJJUWAA-SNVBAGLBSA-N	323.370	0.498	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N[C@H](C)c1ccccn1	28784234	ZCDZKAXTDXLMKO-SNVBAGLBSA-N	302.334	0.577	0	40	DCAB	
CC[C@@](C)(CNC(=O)[C@@H](NC(C)=O)C(C)C)N1CCOCC1	31930650	LDXKMBRTAGNHLZ-HOCLYGCPSA-N	313.442	0.764	0	40	DCAB	
CCn1cc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c(C(N)=O)n1	36611035	ZFIUTISUNPNCGM-IUCAKERBSA-N	308.338	0.831	0	40	DCAB	
Cc1cc(S(N)(=O)=O)cc(NC(=O)[C@H]2CSCN2)c1C	37017632	HMSULSGDDYWSLQ-LLVKDONJSA-N	315.420	0.552	0	40	DCAB	
Cc1noc(C)c1C(=O)NCc1ccc(S(N)(=O)=O)s1	40214622	JGYOELMKUGRIRH-UHFFFAOYSA-N	315.376	0.930	0	40	DCAB	
C[C@@H](c1nc(N)nc(N(C)C)n1)N(C)CC(=O)NC(C)(C)C	40477296	BFXJLMZLLCLNDT-VIFPVBQESA-N	309.418	0.427	0	40	DCAB	
C[C@H]1Oc2ccccc2N(CC(=O)NC[C@H]2CCOC2)C1=O	41370330	YRJKZQFDFZXJIV-VXGBXAGGSA-N	304.346	0.953	0	40	DCAB	
CNC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)OC[C@H]2C)cc1	44910747	BXWODIQGKAEIJW-GHMZBOCLSA-N	312.391	0.844	0	40	DCAB	
C[C@H](CNC(=O)Cn1ccc(=O)[nH]c1=O)N(C)c1ccccc1	44941519	JUZARXXUSNBBKO-GFCCVEGCSA-N	316.361	0.178	0	40	DCAB	
COc1cccc(S(=O)(=O)CC(=O)N2CCO[C@@H](C)C2)c1	44947610	QUKKSXGNGFSDCH-NSHDSACASA-N	313.375	0.716	0	40	DCAB	
CC(=O)N1CCN(C(=O)[C@H]2CCCN(c3ncccn3)C2)CC1	45118683	WCGAOSJGWLARIS-AWEZNQCLSA-N	317.393	0.384	0	40	DCAB	
O=C1CC[C@@H](C(=O)NCCc2ccc3c(c2)OCCO3)CN1	47707639	XVPVCXFFEHMKII-GFCCVEGCSA-N	304.346	0.643	0	40	DCAB	
O=C(Cn1cnc2sccc2c1=O)N[C@H]1CCCCNC1=O	47971834	PVIGHTDWNRCYBP-JTQLQIEISA-N	320.374	0.243	0	40	DCAB	
NS(=O)(=O)c1cnn(CC(=O)NC2CCCCCC2)c1	60295036	QQSFOJNCNDSKTC-UHFFFAOYSA-N	300.384	0.370	0	40	DCAB	
CCN1CCN(C(=O)[C@H](C)N2CC(n3nc(C)cc3C)C2)CC1	69770006	DDMVIZPMZVDKBN-HNNXBMFYSA-N	319.453	0.909	0	40	DCAB	
CCOC[C@H](O)CN1CCN(C(=O)[C@@H]2C[C@@H]2c2ccco2)CC1	71881897	IOZDNWHMYFULSW-QLFBSQMISA-N	322.405	0.925	0	40	DCAB	
C[C@H](CS(C)(=O)=O)NC(=O)N1CCN(C2CCCC2)CC1	72682060	WDVQMAHGXWDYSZ-GFCCVEGCSA-N	317.455	0.689	0	40	DCAB	
Cc1noc(Cn2nc3cc(-c4nc(C)no4)ccn3c2=O)n1	75166069	LXGAXOWFQGJOGV-UHFFFAOYSA-N	313.277	0.594	0	40	DCAB	
CC(C)(C)NC[C@@H](CO)Oc1nsnc1N1CCOCC1	77301546	MAMSPDKEMJALRZ-JTQLQIEISA-N	316.427	0.503	0	40	DCAB	in-vitro
Cc1ccc(S(=O)(=O)NCCc2ncn[nH]2)cc1C(=O)O	80583396	XSINBWKRWHXLPJ-UHFFFAOYSA-N	310.335	0.332	0	40	DCAB	
Cc1nnc(NC(=O)CN2CCn3c(nnc3C3CC3)C2)s1	84291806	UAOXMUDUMQHUEF-UHFFFAOYSA-N	319.394	0.770	0	40	DCAB	
Cn1cc(CN2CCN3C(=O)N(C4CCOCC4)C[C@H]3C2)cn1	85436231	UYIFCUVPMIUSJM-OAHLLOKOSA-N	319.409	0.521	0	40	DCAB	biogenic,in-vitro
CC(C)N1C(=O)N[C@]2(CCN(CCCc3cn[nH]c3)C2)C1=O	89869838	JNQVPJKVOQROQM-HNNXBMFYSA-N	305.382	0.747	0	40	DCAB	
O=C1CCCN1Cc1nnc2n1CCN(Cc1cccnc1)C2	96058900	SQAIMZJLNIAEJK-UHFFFAOYSA-N	312.377	0.811	0	40	DCAB	
Cc1cnc(C(=O)N2C[C@@H]3CN(c4ncccn4)C[C@@H]3C2)cn1	96182396	LVLOWYNCIDOCLP-BETUJISGSA-N	310.361	0.783	0	40	DCAB	
COC[C@H]1CC2(CCN(CCO)CC2)CN1c1ncccn1	96240376	UNONMPMAOFHPNP-CQSZACIVSA-N	306.410	0.776	0	40	DCAB	
Cc1nc2nc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)nn2c(O)c1C	102815327	DNCGEIFVMKTVRJ-NXEZZACHSA-N	313.317	0.902	0	40	DCAB	
CCOC(=O)[C@]1(C)N[C@H](c2ccco2)[C@@H]2C(=O)N(CC)C(=O)[C@@H]21	169299341	PVFHPTHINWHKPS-DSZLRUIBSA-N	320.345	0.867	0	40	DCAB	
CC[C@H](C)NS(=O)(=O)c1cc(C(=O)O)ccc1NCCO	217428206	DXHZQVKLIFTUSA-VIFPVBQESA-N	316.379	0.866	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc(OCCNC(=O)C2CC2)cc1	224271137	KESZEUBPOQFAPZ-UHFFFAOYSA-N	312.391	0.842	0	40	DCAB	
CCS(=O)(=O)c1ccc(N2CCN(CCO)[C@@H](C)C2)cc1	225524239	DHVHZRQIMDTHHD-ZDUSSCGKSA-N	312.435	0.983	0	40	DCAB	
Cn1nc2c(cc1=O)C[C@@H](NC(=O)c1n[nH]c3ccccc13)CC2	225788607	FXSBJEOYDWWKKM-NSHDSACASA-N	323.356	0.944	0	40	DCAB	
CCOC(=O)c1cc(-c2ccc(F)cc2)nn(CC(N)=O)c1=O	225965497	RGDWWWBLUYHOSP-UHFFFAOYSA-N	319.292	0.711	0	40	DCAB	
O=C1N[C@]2(O)C(=O)c3ccccc3[C@]2(O)N1c1cccc(O)c1	226761187	SOSVHHARGGATPT-JKSUJKDBSA-N	312.281	0.652	0	40	DCAB	
Cn1cc(CN2C[C@@H]3OCCN(C[C@H]4CCCO4)[C@@H]3C2)cn1	248162986	YLKBCDMCRNWSKB-OAGGEKHMSA-N	306.410	0.484	0	40	DCAB	
Oc1cc(C[C@@H]2COCCN(CC3(O)CCOCC3)C2)ncn1	257259329	KXVDQPGOCZODNN-ZDUSSCGKSA-N	323.393	0.215	0	40	DCAB	
Cc1nn(C)cc1C(=O)NC[C@]1(O)CCN(c2ccccn2)C1	257305574	SQPHMLMJTUWDAS-MRXNPFEDSA-N	315.377	0.495	0	40	DCAB	
CC(=O)NCC(=O)N1CC[C@H](c2ccccc2)S(=O)(=O)CC1	390830868	NYZBUOYUKLCZAM-CQSZACIVSA-N	324.402	0.511	0	40	DCAB	
CN(Cc1ccc(OCC(=O)NC2CC2)cc1)S(C)(=O)=O	408706352	FTSNGCDRJIXSGV-UHFFFAOYSA-N	312.391	0.735	0	40	DCAB	
NC(=O)CN1CCN(C[C@@H]2CCC3(CCCCC3)O2)CC1=O	516411884	AGKQJGGRTGNDLZ-ZDUSSCGKSA-N	309.410	0.498	0	40	DCAB	
Cc1nn(C)c(C)c1C(=O)N1CC(CN2C(=O)COC2=O)C1	575616764	PDKXRIPMMYSHNU-UHFFFAOYSA-N	306.322	0.088	0	40	DCAB	
O=C(C1CC(O)C1)N1CCCn2nnc(Cn3cccc3)c2C1	1565555093	RDYOMSBGNKWXRV-UHFFFAOYSA-N	315.377	0.631	0	40	DCAB	
CC[C@H]1CN(S(C)(=O)=O)CC[C@@H]1NCc1c[nH]nc1C	78898654	JTYPYVHDKCWGFE-AAEUAGOBSA-N	300.428	0.868	0	40	DCAB	
NC(=O)[C@@H]1CCN(C(=O)c2nc(N3CCCC3)ncc2Cl)C1	53895038	VYEFYHGCGYNHPU-SECBINFHSA-N	323.784	0.678	0	40	DCAB	
Cc1cc(F)ccc1S(=O)(=O)NCCN1CCN(C)CC1	22913341	VZTJURRATYUXNY-UHFFFAOYSA-N	315.414	0.660	0	40	DCAB	
COc1ccccc1N1CCN(c2nc(=O)[nH]nc2C)CC1	1281164	YLVSPDQDWOWERU-UHFFFAOYSA-N	301.350	0.809	0	40	DCAB	
O=C1CC[C@H](CNS(=O)(=O)N2CCC[C@@H]2c2ccco2)N1	107140038	HSJPSXLRBADZRG-GHMZBOCLSA-N	313.379	0.530	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)N1CCC[C@@H]1CN1CCCC1	58196432	UZFSGJNQBIHLLX-QWHCGFSZSA-N	315.439	0.443	0	40	DCAB	
COc1ccc(CC(=O)N2CCN([C@@H](C)C(N)=O)CC2)cc1	58392334	LSJYVNVEHPRFHD-LBPRGKRZSA-N	305.378	0.256	0	40	DCAB	
CCNC(=O)NC(=O)CN(CCC(=O)OC)Cc1ccccc1	58369202	PICWLPXKKWXCQG-UHFFFAOYSA-N	321.377	0.897	0	40	DCAB	
COC(=O)c1ccccc1NCC(=O)NCC(=O)N1CCCC1	58379715	YJBYVJPQOIEYLL-UHFFFAOYSA-N	319.361	0.624	0	40	DCAB	
COCCNC(=O)CNC(=O)CCc1nc2ccccc2[nH]1	28323056	GOXJFWQCKMOPHX-UHFFFAOYSA-N	304.350	0.374	0	40	DCAB	
CC(C)C[C@@]1(C)NC(=O)N(CC(=O)NC(=O)NC(C)C)C1=O	3326070	PCIFWSIWPVNMBT-CQSZACIVSA-N	312.370	0.577	0	40	DCAB	
Cc1nc2n(n1)C[C@@H](NC[C@@H](O)COCc1ccco1)CC2	69951251	ZREBTPPLAOAMMA-QWHCGFSZSA-N	306.366	0.662	0	40	DCAB	
C[C@H](NC(N)=O)C(=O)NCc1ccc(-n2ccnc2)c(F)c1	63123193	LVNWBTDSPWKBIH-VIFPVBQESA-N	305.313	0.684	0	40	DCAB	
CNC(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	113966992	UNKPDOWUQNUGKU-UHFFFAOYSA-N	300.380	0.987	0	40	DCAB	
O=S1(=O)C[C@@H](O)[C@H](NC2CCN(Cc3ccccc3)CC2)C1	13732925	ADFGMMYADXUAPZ-HZPDHXFCSA-N	324.446	0.399	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2CCN([C@H](C)C(N)=O)CC2)s1	15097959	KWKOCOKKBMJANV-SNVBAGLBSA-N	317.436	0.237	0	40	DCAB	
COCCn1ccc2nc(N3CCN(C)CC3)ncc2c1=O	9290357	PMXABMMDRDRBGB-UHFFFAOYSA-N	303.366	0.190	0	40	DCAB	
COC(=O)CN(CCN1CCOCC1)C(=O)c1cccc(C)c1	71893443	BJIDHFSZDHOUQT-UHFFFAOYSA-N	320.389	0.942	0	40	DCAB	
C[C@@H](O)CN1CCN(C[C@@H](O)c2ccc(F)cc2F)CC1	71877159	ZVPQBHUFLXQWOG-IAQYHMDHSA-N	300.349	0.997	0	40	DCAB	
C[C@@H]1CN(CC(=O)NC2CCOCC2)CCN1c1nccs1	95351874	LGWVWUSGEMWVMD-GFCCVEGCSA-N	324.450	0.949	0	40	DCAB	
O=C(Cn1nnc2ccccc2c1=O)N1CCOC[C@@H]1C1CC1	89866528	LWEGLPIVHPQBTO-CQSZACIVSA-N	314.345	0.429	0	40	DCAB	
CN1C[C@@H]2Cc3nnc(C(=O)NCc4ccccc4)n3C[C@H]2C1	306132884	LVHGSUGMPDSOCQ-UONOGXRCSA-N	311.389	0.942	0	40	DCAB	
Cn1cc(CNC(=O)N2CCC[C@H](CN3CCOCC3)C2)cn1	69931885	ZABRKGGIABKSCC-CQSZACIVSA-N	321.425	0.674	0	40	DCAB	
OCc1cn([C@@H]2CCCN(c3ncnc4c3CCC4)C2)nn1	515373836	ANFCGBGIYSIRJJ-GFCCVEGCSA-N	300.366	0.891	0	40	DCAB	
CC(=O)N1CCC2(CC1)Cc1nnc(C(=O)NC3CC3)n1C2	306123185	AGTWHHGDFLFGCR-UHFFFAOYSA-N	303.366	0.355	0	40	DCAB	
Cn1nnnc1-c1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1	72239329	DMKKZZZCHWVJNI-UHFFFAOYSA-N	314.349	0.215	0	40	DCAB	
O=C1CC[C@H](C(=O)NCc2nccc(N3CCCCC3)n2)N1	224161549	AZCACOFVMGBOTE-LLVKDONJSA-N	303.366	0.362	0	40	DCAB	
Cn1cc(N2C[C@@H]3CN(CC4CCOCC4)C[C@@H]3C2=O)cn1	96245232	AVYZXIMCSOHZFV-ZFWWWQNUSA-N	304.394	0.741	0	40	DCAB	
Cn1cc(N2C[C@]3(COCCN(CC4CC4)C3)OCC2=O)cn1	96051442	DWOYFQLXTFFMGT-MRXNPFEDSA-N	320.393	0.264	0	40	DCAB	
CS(=O)(=O)N1CC[C@]2(CCCN(C(=O)c3cccnc3)C2)C1	96158176	XYKDXKZHVOWOQZ-HNNXBMFYSA-N	323.418	0.969	0	40	DCAB	
CCS(=O)(=O)N1C[C@H]2CN(Cc3cccnc3)C(=O)[C@H]2C1	96245080	DRDIJBURYBANDJ-OLZOCXBDSA-N	309.391	0.322	0	40	DCAB	
CN(C)CCN1C[C@@H](NC(=O)c2cccn2C)[C@H]2OCCC[C@H]21	96185916	PZEHXAWZWCBRKS-IIAWOOMASA-N	320.437	0.548	0	40	DCAB	
CC(=O)NCc1cnc([C@H]2CCN(C(=O)c3cnco3)C2)[nH]1	257278625	OCYVNJQMXTZOEW-JTQLQIEISA-N	303.322	0.664	0	40	DCAB	
CCOC(=O)[C@]1(N)[C@@H](c2cccc(F)c2)[C@H]1S(=O)(=O)CC	252514470	COJCJSSZCHXXEK-SCRDCRAPSA-N	315.366	0.987	0	40	DCAB	
CCn1cc(CN2CC[C@@H](c3[nH]ncc3C(=O)NC)C2)cn1	257291667	QICGPAOZNXEXBA-GFCCVEGCSA-N	302.382	0.975	0	40	DCAB	
Cc1nonc1CC(=O)N1CCOC[C@@H]1CCc1cnccn1	257302445	SCZBUNQRENJHHM-ZDUSSCGKSA-N	317.349	0.571	0	40	DCAB	
O=C(O)c1ccc(O[C@@H]2CN(Cc3ncc[nH]3)C[C@H]2O)cc1	257213109	CGFAACLMYOGUTC-CHWSQXEVSA-N	303.318	0.732	0	40	DCAB	
NC(=O)CN1N=C(c2ccccc2)c2ccccc2S1(=O)=O	90610095	FBOXWOQLDFCTOH-UHFFFAOYSA-N	315.354	0.929	0	40	DCAB	
COC[C@]1(CC(=O)N(C)C)CN(Cc2c[nH]nc2C)CCO1	585275649	HRJAIOHUZVYJJF-HNNXBMFYSA-N	310.398	0.414	0	40	DCAB	
CNc1cccc(C(=O)N2CCC[C@@]2(COC)CC(N)=O)n1	585277634	NUOSRRYEKWRWIR-HNNXBMFYSA-N	306.366	0.620	0	40	DCAB	
CN(C)Cc1cnc2n1CCN(C(=O)c1csnn1)CC2	585110595	CBTKXYWYJQALSZ-UHFFFAOYSA-N	306.395	0.495	0	40	DCAB	
CNC(=O)C[C@@H]1CN(C(=O)c2cnccn2)Cc2cccn2C1	585099018	BENXAIKWAZEUFD-LBPRGKRZSA-N	313.361	0.686	0	40	DCAB	
CNC(=O)CC[C@]1(O)CCCN(C(=O)c2n[nH]cc2Cl)C1	585279485	ZTBMHVSXUJSRHM-CYBMUJFWSA-N	314.773	0.556	0	40	DCAB	
CC(=O)O[C@H]1C=C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	14950611	REXNPDYWUANMIX-IGQOVBAYSA-N	314.290	0.283	0	40	DCAB	in-vitro
NC(=O)C1CCN(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1	4046046	TUHFIDPKFCDTJS-CYBMUJFWSA-N	319.361	0.589	0	40	DCAB	biogenic
CN(C(=O)NC1(C(=O)O)CCCCC1)[C@@H]1CCS(=O)(=O)C1	40591394	DBOROXNTLJTQSR-SNVBAGLBSA-N	318.395	0.602	0	40	DCAB	
CO[C@H](C)[C@@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12)C(C)C	296187	LMFKRLGHEKVMNT-UZMCECQYSA-N	313.394	0.327	0	40	DCAB	in-vitro
CN(CC(N)=O)C(=O)[C@H]1CC(=O)N(c2cc(F)cc(F)c2)C1	53054797	NZRMHGMWFPOZQY-QMMMGPOBSA-N	311.288	0.261	0	40	DCAB	
Cc1nn(Cc2nnc(Nc3ccccc3)s2)c(=O)n1N	1106871	ALNXCKZOEAQZMU-UHFFFAOYSA-N	303.351	0.710	0	40	DCAB	
CCOC(=O)N1CCN(C(=O)[C@H](C)n2cc(N)c(C)n2)CC1	2537707	ZXRKHLWIOJYPLW-NSHDSACASA-N	309.370	0.635	0	40	DCAB	
NC(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O	3227040	YFVYALDTWIYJTM-SECBINFHSA-N	320.754	0.337	0	40	DCAB	
NC(=O)COC(=O)c1cccc(I)c1	3275956	PIXIWUHHLMTXHY-UHFFFAOYSA-N	305.071	0.933	0	40	DCAB	
C[C@H](NCCCO)C(=O)Nc1ccc(N2CCOCC2)cc1	6552496	BMTZGPUORSMHCC-ZDUSSCGKSA-N	307.394	0.822	0	40	DCAB	
O=C(O)[C@H]1[C@H]2CC[C@H](C2)[C@H]1C(=O)NCCCN1CCCC1=O	6731636	XQQWDSLGXLWIDO-WVWOOGAGSA-N	308.378	0.862	0	40	DCAB	
O=c1c2ccccc2ncn1CCS(=O)(=O)N1CCCC1	8923487	OCRNTSSBKMZOLM-UHFFFAOYSA-N	307.375	0.822	0	40	DCAB	
CN(C)[C@@H](CNC(=O)C(=O)Nc1ccon1)c1cccn1C	11898909	HDPIYONBQJMKIE-NSHDSACASA-N	305.338	0.371	0	40	DCAB	
Cc1ccc(C(=O)O)cc1S(=O)(=O)NCCCN(C)C	13027527	STANJGHVESCOAF-UHFFFAOYSA-N	300.380	0.923	0	40	DCAB	
CNS(=O)(=O)c1ccc(F)c(C(=O)N2CCN(C)CC2)c1	14165019	QZKBOKQZHPGVJU-UHFFFAOYSA-N	315.370	0.121	0	40	DCAB	
Cn1nnc([C@H](O)CNCc2ccc(Br)cc2)n1	15083754	YVQMFEIOSUVAQV-SNVBAGLBSA-N	312.171	0.796	0	40	DCAB	
CCCn1nnnc1CN(C)Cc1nc2ccccc2c(=O)[nH]1	15447897	KJABKAVICFWSEH-UHFFFAOYSA-N	313.365	0.952	0	40	DCAB	
CCOC(=O)C1=NN[C@H]2C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@@H]12	17858961	HPDVHPKKACYSDP-VXGBXAGGSA-N	315.329	0.684	0	40	DCAB	
O=C(c1cccc(CN2C(=O)CNC2=O)c1)N1CCOCC1	25380240	POEOBZGTOVTVHX-UHFFFAOYSA-N	303.318	0.211	0	40	DCAB	
O=C(Cn1ccccc1=O)NCCc1ccc2c(c1)OCO2	40464687	FCMPHMADAUZEGJ-UHFFFAOYSA-N	300.314	0.936	0	40	DCAB	
CN1N=C(C(=O)N2CCN(Cc3cccnc3)CC2)CCC1=O	40481034	GGSBFLGSKAILQW-UHFFFAOYSA-N	315.377	0.334	0	40	DCAB	
CC(C)[C@@H](CNC(=O)CN1CCSC1=O)N1CCOCC1	41934463	YHQWPCXZYROPCP-GFCCVEGCSA-N	315.439	0.628	0	40	DCAB	
O=C(Cn1nnc2ccccc21)NCCN1CCCCCC1=O	42923309	MXOARGDNGWBBGT-UHFFFAOYSA-N	315.377	0.950	0	40	DCAB	
Cc1ccc(C)c(S(=O)(=O)CCN2C(=O)CN(C)C2=O)c1	44944212	CMIKIGFZLIRTIK-UHFFFAOYSA-N	310.375	0.971	0	40	DCAB	
COC(=O)[C@@H](CC(C)C)NC(=O)CN1CCC(CO)CC1	46091232	HYIWORDXSYAXKF-CYBMUJFWSA-N	300.399	0.395	0	40	DCAB	
CC(=O)N1CCC(NC(=O)[C@H]2Cc3ccccc3C(=O)O2)CC1	48288548	UPOLANPZVBDEHM-OAHLLOKOSA-N	316.357	0.895	0	40	DCAB	
Cc1cc(=O)n(CC(=O)Nc2ccc3c(c2)OCO3)c(N)n1	49410841	VINJTPPFWKGLAL-UHFFFAOYSA-N	302.290	0.501	0	40	DCAB	
CNC(=O)NC(=O)CN1CCC(NC(=O)c2ccc(C)o2)CC1	51097861	XCOODQYYXUNVKL-UHFFFAOYSA-N	322.365	0.238	0	40	DCAB	
NC(=O)C1(CNC(=O)c2cnc3ccccc3n2)CCOCC1	52743437	BSZBQRKCHYHMSG-UHFFFAOYSA-N	314.345	0.642	0	40	DCAB	
CN(C(=O)N1CCC[C@H](CC(=O)O)C1)[C@H]1CCS(=O)(=O)C1	54304141	YSVCKPZVOKSGFJ-MNOVXSKESA-N	318.395	0.412	0	40	DCAB	
C[C@H]1CCCN(C(=O)c2cc(OCC(=O)N(C)C)n(C)n2)C1	57312697	VOBROBWLFCDIFA-NSHDSACASA-N	308.382	0.759	0	40	DCAB	
CCOC(=O)CCN(Cc1cccnc1)C(=O)Cn1cnnn1	65856660	YBCPBWGQIBZSNH-UHFFFAOYSA-N	318.337	0.050	0	40	DCAB	
Cc1nc(NC(=O)[C@@H](C)N2CCN(CCO)CC2)sc1C	69951730	ORTKOHOXPVVPLW-LLVKDONJSA-N	312.439	0.697	0	40	DCAB	
COc1ccnc(N2CCC[C@@H](C(=O)N3CCOCC3)C2)n1	71793337	MVGYUJXVOVPGKU-GFCCVEGCSA-N	306.366	0.560	0	40	DCAB	
COC(=O)C[C@@H](C)NC(=O)C1CCN(c2ncccn2)CC1	71853837	NVGZLGPCJVTYDN-LLVKDONJSA-N	306.366	0.761	0	40	DCAB	
CC(C)c1nnc2n1CCN(C(=O)CN(C)c1cnccn1)C2	71864905	DTDBQEDKAUMTJV-UHFFFAOYSA-N	315.381	0.670	0	40	DCAB	
CN(CC(=O)N1CCC[C@@H](c2ccn[nH]2)C1)S(C)(=O)=O	72283061	IMWRJAOAQSFNKO-SNVBAGLBSA-N	300.384	0.007	0	40	DCAB	
CCCC(=O)N1CCCC[C@H]1C(=O)N(C)C[C@@H](O)COC	75092812	HUUIXYFWJLQHSS-OLZOCXBDSA-N	300.399	0.633	0	40	DCAB	
NS(=O)(=O)CCNC(=O)[C@@H]1C[C@@H]1c1c(F)cccc1Cl	76020024	UQVNCEPQTHCPNG-JGVFFNPUSA-N	320.773	0.987	0	40	DCAB	
CCS(=O)(=O)N1CCN(C[C@H](O)c2cccs2)CC1	85467254	YWLVUXJRJDNNQU-NSHDSACASA-N	304.437	0.749	0	40	DCAB	
CN1C[C@H](C(=O)N2CCC(Oc3cnccn3)CC2)CC1=O	85471880	BOVHRRXNZPOYBX-LLVKDONJSA-N	304.350	0.325	0	40	DCAB	
O=C1NC[C@@H](C(=O)N[C@@H](c2ccc3c(c2)OCCO3)C2CC2)N1	89800374	JCNSVDACXSMTCM-SMDDNHRTSA-N	317.345	0.707	0	40	DCAB	
CS(=O)(=O)N[C@H]1CCN(Cc2c[nH]nc2-c2cccnc2)C1	93531385	FTKDNTPLVPLPIC-ZDUSSCGKSA-N	321.406	0.595	0	40	DCAB	
O=C1[C@H](N2CCN(CCO)CC2)CCCN1c1ccccc1	95397641	RQMDBJGQFHQOCL-MRXNPFEDSA-N	303.406	0.792	0	40	DCAB	
CNC(=O)[C@@H]1COC[C@H]2CN(C(=O)COc3ccccc3)C[C@@H]12	96038602	KKCZOPBTVBCGFX-BPLDGKMQSA-N	318.373	0.532	0	40	DCAB	
COCCNC(=O)[C@H]1C[C@@H]2CCN(c3ccncn3)C[C@H]2O1	96066084	UBLNQHMVIMNVHH-YNEHKIRRSA-N	306.366	0.223	0	40	DCAB	
CN(C)S(=O)(=O)N1CCC2(CC1)C[C@H](OCC1CC1)CO2	96106638	HDQLJXVIYXTPEU-ZDUSSCGKSA-N	318.439	0.843	0	40	DCAB	
Cn1cc(CN2CC[C@H]3[C@@H](CNC(=O)C4CC4)OC[C@H]3C2)cn1	96187321	DNVXGQRWMCVFRB-BZUAXINKSA-N	318.421	0.783	0	40	DCAB	
CCCn1nc(C)cc1NC(=O)CNC(=O)c1ccn(C)n1	96192630	UEOPIEUBOUWIGC-UHFFFAOYSA-N	304.354	0.704	0	40	DCAB	
COCCN1CC[C@]2(COCCN(C(=O)c3cc(C)on3)C2)C1	96202001	GYBCUKQMCCWBMQ-INIZCTEOSA-N	323.393	0.794	0	40	DCAB	
O=C(c1cc[nH]n1)N1CC[C@]2(C[C@H](Nc3cnccn3)CO2)C1	96219421	DIPKANKSSZBIEH-NHYWBVRUSA-N	314.349	0.685	0	40	DCAB	
C[C@@H](CN1CCN(c2ccccn2)CC1)NC(=O)c1cc[nH]n1	96410222	RPMVROJFYWMLMX-ZDUSSCGKSA-N	314.393	0.745	0	40	DCAB	
COc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@](CO)(O4)[C@@H]3C2=O)cc1	222237057	VWDAZLKDVVACHR-QCQGSNGOSA-N	301.298	0.501	0	40	DCAB	
CC(=O)NCC(=O)N1C[C@@H](c2ncon2)[C@H](c2ccccc2)C1	238815935	BLXAOZGTGXKTSD-UONOGXRCSA-N	314.345	0.915	0	40	DCAB	
CC(=O)N1CCN(C(=O)CCOc2ccccc2)C[C@H]1C(N)=O	257222435	DTHDRKASBXLALD-AWEZNQCLSA-N	319.361	0.000	0	40	DCAB	
CN[C@H]1CC2(CCN(C(=O)c3cccnc3)CC2)OC[C@]1(C)O	257248691	JEUBEBOJXCMPBF-HOCLYGCPSA-N	319.405	0.816	0	40	DCAB	
O=C(c1cccnc1)N1CCOC[C@H](Cc2cc(O)ncn2)C1	257292151	QKFODEJXXBPKFM-GFCCVEGCSA-N	314.345	0.909	0	40	DCAB	
CNC(=O)[C@H]1CN(C)CCN(C(=O)Cc2sc(C)nc2C)C1	257318049	VMFZTOKYQDSWDH-LBPRGKRZSA-N	324.450	0.439	0	40	DCAB	
CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)[C@@H](OC)C1CC1	298905022	OBLXOFUFIRFZEM-AWEZNQCLSA-N	324.402	0.909	0	40	DCAB	
CCn1ncc(CNC(=O)N[C@@H]2CC(=O)N([C@@H]3C[C@@H]3C)C2)n1	527814917	ZCFNKGDCBVJKPV-HOSYDEDBSA-N	306.370	0.107	0	40	DCAB	
CCOc1cc(C(=O)N2CCC(n3cnnc3O)CC2)on1	566924669	SPUBKLUKHDGJEJ-UHFFFAOYSA-N	307.310	0.848	0	40	DCAB	
Cn1cccc(C(=O)NCCn2nc(C3CC3)ccc2=O)c1=O	575609605	XUABMZKRBCZDJS-UHFFFAOYSA-N	314.345	0.249	0	40	DCAB	
COCCN1CCOC[C@@]2(CC(=O)N(c3ccncn3)C2)C1	585104071	IKBDUHFNTFCPKW-HNNXBMFYSA-N	306.366	0.178	0	40	DCAB	
CN1CC2(C1)CN(C(=O)c1ccccc1)C[C@@H]1COCCN12	604381812	POWXMHATDNQVOO-OAHLLOKOSA-N	301.390	0.527	0	40	DCAB	biogenic,in-vitro
CCc1ccccc1C(=O)N1CCS(=O)(=O)C[C@H]1C(=O)O	643433045	MUJKBFUHNHENRL-LBPRGKRZSA-N	311.359	0.573	0	40	DCAB	
CCOc1ccc(C(=O)N(CC)C[C@@H]2COC[C@@H](O)[C@H]2O)o1	643586255	PPFNLUSOOPFSPM-GYSYKLTISA-N	313.350	0.509	0	40	DCAB	
O=C(Cc1ccc2c(c1)OCO2)N1CC(Cn2ccnn2)C1	1775968762	UXGYGLXHMPDBGK-UHFFFAOYSA-N	300.318	0.708	0	40	DCAB	
Cc1cc(N2CCO[C@H](C(=O)NC3CC3)C2)n2nccc2n1	1888854691	QXCTZVFKOHTBHK-LBPRGKRZSA-N	301.350	0.522	0	40	DCAB	
COc1cc(N2CCO[C@@H](C(=O)N3CCCCC3)C2)ncn1	1889108442	JIHHZEFDQMPEBE-GFCCVEGCSA-N	306.366	0.703	0	40	DCAB	
CCn1ccc(C(=O)N2CC[C@@]3(COCC(=O)N(C)C3)C2)n1	2037984755	MNPXAGOTBAXAPV-HNNXBMFYSA-N	306.366	0.224	0	40	DCAB	
CN(C)Cc1noc2c1C[C@@H](NC(=O)c1cnccn1)CC2	2055734721	OBZOTEYXGIZKHE-JTQLQIEISA-N	301.350	0.814	0	40	DCAB	
CC(=O)[C@@H](C)n1c(Br)nc2c1c(=O)[nH]c(=O)n2C	189497	SVSPOEAZYCDBKE-SCSAIBSYSA-N	315.127	0.336	0	40	DCAB	
NN(CCc1ccncc1)C1=NS(=O)(=O)c2ccccc21	194130	GGJFMCCSYXRNIJ-UHFFFAOYSA-N	302.359	0.949	0	40	DCAB	
COC(=O)[C@H]1C(=O)C[C@@](C)(O)[C@H](C(=O)OC)[C@@H]1c1cccnc1	200272	AIIYGGXNHFQOGB-LMOYCYGVSA-N	321.329	0.467	0	40	DCAB	
O=C(CNS(=O)(=O)c1ccccc1)NCc1cccnc1	982548	SCFUZXFIKGGHIR-UHFFFAOYSA-N	305.359	0.676	0	40	DCAB	
O=C(NCc1ccc(Cl)cc1)c1n[nH]c(-n2cnnc2)n1	4772714	PXOPCLRGGCEUBE-UHFFFAOYSA-N	303.713	0.969	0	40	DCAB	
COc1ccc(N2C(=O)CS[C@H]3CS(=O)(=O)C[C@@H]32)cc1	5010684	HQLDWLJJXXBRRN-RYUDHWBXSA-N	313.400	0.941	0	40	DCAB	
CCn1c(=O)[nH]c2c(C(N)=O)nc(-c3ccccc3OC)nc21	12114172	DMQCKDWMDRQJMG-UHFFFAOYSA-N	313.317	0.914	0	40	DCAB	
COc1cccc(CNC(=O)Cn2ncc3cccn3c2=O)c1	12143245	QSIVXWGNADLYKB-UHFFFAOYSA-N	312.329	0.821	0	40	DCAB	
O=C(CCn1cnc2sccc2c1=O)O[C@@H]1CCOC1=O	12869963	SOSJMSCQVSBUJR-SECBINFHSA-N	308.315	0.707	0	40	DCAB	
CNS(=O)(=O)c1ccc(N[C@@H](C)COC)c(C(=O)O)c1	13277200	LAFNKWKNGMJXTE-QMMMGPOBSA-N	302.352	0.740	0	40	DCAB	
COc1ccc(OC)c(NC(=O)c2n[nH]c(-n3cnnc3)n2)c1	16215362	RJYBIYJOKBHSSM-UHFFFAOYSA-N	315.293	0.655	0	40	DCAB	
COC(=O)[C@H](CC(C)C)NC(=O)c1nc2nccc(C)n2n1	24728792	YUPVASYCPXIGFX-JTQLQIEISA-N	305.338	0.750	0	40	DCAB	
Cc1ccc(C(=O)N2CCN(S(=O)(=O)N(C)C)CC2)cc1	25205967	VXKKAWRZGDWJOG-UHFFFAOYSA-N	311.407	0.559	0	40	DCAB	
CC(C)Cn1c(N)c(C(=O)CN2CCC[C@H](C)C2)c(=O)[nH]c1=O	28903819	VVYMXDZCQIAHRI-NSHDSACASA-N	322.409	0.689	0	40	DCAB	
C[C@H](NS(=O)(=O)N1CCOCC1)c1ccc2c(c1)OCO2	32900099	IUIWEBMBYSXLIY-JTQLQIEISA-N	314.363	0.643	0	40	DCAB	
COc1ccc(C[N+]23CN4CN(CN(C4)C2)C3)cc1C(=O)O	38694545	GTMGXAZEFLZOEW-UHFFFAOYSA-O	305.358	0.402	0	40	DCAB	
O=C(CNS(=O)(=O)c1cccs1)NC[C@H]1CCCO1	46412545	NAONAKPIEMLDEJ-SECBINFHSA-N	304.393	0.322	0	40	DCAB	
CN(C)[C@H](CNC(=O)Cn1ccc(=O)[nH]c1=O)C1CCCCC1	46949117	RPGCXUQNZFCEKJ-CYBMUJFWSA-N	322.409	0.163	0	40	DCAB	
C[C@@H](C(=O)N(C)Cc1cccc(F)c1)N1CCN(CCO)CC1	58013774	OQGWZROLCSPWBZ-AWEZNQCLSA-N	323.412	0.783	0	40	DCAB	
COCCNC(=O)Cn1nc(-c2cccc(OC)c2)ccc1=O	61717916	KKONWQKCYKCCRJ-UHFFFAOYSA-N	317.345	0.682	0	40	DCAB	
Cc1cc(C(=O)N[C@H](C)c2cccc(S(N)(=O)=O)c2)n(C)n1	67486805	YUMGMUXQZMPJKF-SNVBAGLBSA-N	322.390	0.867	0	40	DCAB	
O=C(Cn1c(-c2cccnc2)noc1=O)NC[C@@H]1CCCO1	69557319	PXVJMCFQNCUNIO-NSHDSACASA-N	304.306	0.194	0	40	DCAB	
COCCNC(=O)N[C@H](CN1CCN(C)CC1)c1ccccc1	69719812	DEDZZBJGSKGAGP-MRXNPFEDSA-N	320.437	0.921	0	40	DCAB	
NC(=O)NC1CCN(C(=O)NCc2ccc3c(c2)OCO3)CC1	75106482	DQABIJIAFFNXBQ-UHFFFAOYSA-N	320.349	0.758	0	40	DCAB	
CCOC(=O)[C@@H](C)N(C)C(=O)Cc1ccc(-n2cnnn2)cc1	79095021	JZSRCDUWDSRZIP-LLVKDONJSA-N	317.349	0.615	0	40	DCAB	
Cn1nc(C(=O)NCCc2nc3ccccc3n2C)ccc1=O	79310236	FGUCZPPUVVKHAX-UHFFFAOYSA-N	311.345	0.640	0	40	DCAB	
CC(=O)N1CCN([C@@H]2CN([C@@H]3C[C@H](C)OC3=O)C[C@@H]2C)CC1	84685871	UFRNUGDXTIYKQJ-DDHJSBNISA-N	309.410	0.175	0	40	DCAB	
Cc1ccc(C)c(CS(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2O)c1	95450347	FTDQCUACUOIMHX-STQMWFEESA-N	318.416	0.376	0	40	DCAB	
COCCNC(=O)[C@H]1C[C@@H]2CCN(c3ccc(C)nn3)C[C@@H]2O1	96043178	HHYOOPXYISRRSW-MJBXVCDLSA-N	320.393	0.531	0	40	DCAB	
Cn1ccc(C(=O)N2C[C@@H]3OCCN(c4cccnc4)[C@@H]3C2)n1	96081759	LCVPSMRCZWJAQR-CABCVRRESA-N	313.361	0.545	0	40	DCAB	
Cn1nc(CNS(C)(=O)=O)c2c1CN(Cc1ccco1)CC2	96084208	ADQLXUSWQVZUKS-UHFFFAOYSA-N	324.406	0.621	0	40	DCAB	
CCc1cnc(N2CCc3ncc(Cn4cncn4)n3CC2)nc1	96100554	RDXYZDHRXFIWRZ-UHFFFAOYSA-N	324.392	0.938	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CCCC2)cc1CCC(N)=O	96125667	MHPDMIWYDMGEEE-UHFFFAOYSA-N	312.391	0.898	0	40	DCAB	
Cc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3cnn(C)c3)C2)o1	96192244	CVCMHYPBPMEZRO-LLVKDONJSA-N	302.334	0.991	0	40	DCAB	
CC(C)NC(=O)C[C@H]1OC[C@H]2CN(S(C)(=O)=O)CC[C@H]21	96216640	ZKKFHMFZXWSFNW-IJLUTSLNSA-N	304.412	0.198	0	40	DCAB	
CN(C)C(=O)CN1CC[C@@H]2CN(c3nccs3)C[C@@H]2C1=O	96249056	RSMJGEAQSOQXMJ-MNOVXSKESA-N	308.407	0.516	0	40	DCAB	
COCC(=O)N1CCc2nc(N3CCCC3)nc(C)c2CC1	96254709	QOHLQTWNYCMIPD-UHFFFAOYSA-N	304.394	0.959	0	40	DCAB	
CS(=O)(=O)C[C@]1(c2ccc(Cl)cc2)OC[C@H](CO)O1	96531660	ZNKQTLXRUNAXIA-RYUDHWBXSA-N	306.767	0.945	0	40	DCAB	
CCS(=O)(=O)C[C@]1(c2ccc(C)cc2)OC[C@H](CO)O1	96531827	SDCFOOMUBOCGSS-KBPBESRZSA-N	300.376	0.990	0	40	DCAB	
O=C(CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)NO[C@@H]1CCCCO1	102097593	LLKMIGZKFYRLSD-NQBHXWOUSA-N	310.350	0.736	0	40	DCAB	
COCCNC(=O)[C@@H]1C[C@@H]2CN(C(=O)c3cccnc3)C[C@@H]2C1	107802062	HFYSRJIVNZTWNE-QKDCVEJESA-N	317.389	0.942	0	40	DCAB	
CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)[C@@]1(N)CN	218192919	VXDGQQJHJDKERH-MXWKQRLJSA-N	319.224	0.616	0	40	DCAB	
CN[C@H]1CC2(CCN(C(=O)c3cccnn3)CC2)OC[C@]1(C)O	257221682	DQCBZESIUGVQHF-ZFWWWQNUSA-N	320.393	0.211	0	40	DCAB	
Cc1nccc([C@@H]2CCCN2S(=O)(=O)N2CCOCC2)n1	257278653	ODCFWLHXAYABDF-ZDUSSCGKSA-N	312.395	0.499	0	40	DCAB	
CN(C)[C@@H]1CN(C(=O)c2cc(-c3cccnc3)[nH]n2)C[C@H]1O	257309180	TZWDPNQQVKVMOX-ZIAGYGMSSA-N	301.350	0.219	0	40	DCAB	
O=C([C@@H]1CCCO1)N1CC[C@@H]2[C@@H]1CC(=O)N2Cc1cccnc1	306123060	ADRYHRCSXUITHW-ILXRZTDVSA-N	315.373	0.962	0	40	DCAB	
CN1C(=O)[C@@]2(CCN(c3ccccc3S(C)(=O)=O)C2)N=C1O	329217425	QCOLPKRBSZWCCQ-AWEZNQCLSA-N	323.374	0.425	0	40	DCAB	
COc1cc2c(cc1OC)[C@@H](NC(=O)CCn1cnnn1)CC2	524733238	BBNNRBNGMAZFTF-LBPRGKRZSA-N	317.349	0.884	0	40	DCAB	
Cc1ccc(-n2cnnc2)c(C(=O)N2CC(=O)N(C)[C@@H](C)C2)c1	548890282	YTOIQOAOEBYDQT-LBPRGKRZSA-N	313.361	0.878	0	40	DCAB	
CNC(=O)C[C@@H]1CN(Cc2cnc(N(C)C)nc2)CC[C@H]1OC	585277417	UJMWALYMXSKGIM-ZIAGYGMSSA-N	321.425	0.516	0	40	DCAB	
C[C@@H](Cn1cncn1)NC(=O)N1CCC(c2cncn2C)CC1	1548453719	VCACJXVNJGRKBL-LBPRGKRZSA-N	317.397	0.989	0	40	DCAB	
Cc1ccnc(N2CCO[C@@H](C(=O)N3CCSCC3)C2)n1	1889095490	NDWYHFYDWAMCEW-GFCCVEGCSA-N	308.407	0.566	0	40	DCAB	
NC(=O)c1cc(OC2CN(C(=O)c3ccncc3F)C2)ccn1	1889139121	YYDHNOAONXJBFI-UHFFFAOYSA-N	316.292	0.618	0	40	DCAB	
Cc1ncccc1C(=O)N1CC[C@]2(COCC(=O)N(C)C2)C1	2037984811	OKORDJKKOLTDOU-MRXNPFEDSA-N	303.362	0.711	0	40	DCAB	
CN1C[C@H]2CN(C(=O)CC3CCOCC3)CC[C@@H]2OCC1=O	2037985561	NWKLKWVFDXKIIB-KBPBESRZSA-N	310.394	0.509	0	40	DCAB	
Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21	2540762	RJWWSGDZPMTGGM-UHFFFAOYSA-N	305.309	0.785	0	40	DCAB	in-vitro
O=C(O)c1ccc(NNC(=S)NCCN2CCOCC2)cc1	3265230	WHPXQZSWHOOZQP-UHFFFAOYSA-N	324.406	0.508	0	40	DCAB	
CC(=O)OC[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]12	4011502	PHWOTSJWWWEKMS-MJDLHHQISA-N	302.323	0.946	0	40	DCAB	
O=C(Nc1nc[nH]n1)c1ccc(S(=O)(=O)N2CCCC2)cc1	6415047	UOBNIVVJCBCKDV-UHFFFAOYSA-N	321.362	0.842	0	40	DCAB	
COc1cc(/C=C(/C#N)C(=O)NC(N)=O)c([N+](=O)[O-])cc1OC	8107446	LERDXQFIMKIMKF-BAQGIRSFSA-N	320.261	0.714	0	40	DCAB	
COc1ccc(C)cc1NCC(=O)N[C@@H]1CCS(=O)(=O)C1	9339065	XKGIVJYEGCUWKV-LLVKDONJSA-N	312.391	0.719	0	40	DCAB	
CN1C(=O)/C(=C2/C[C@@H](c3ccccc3)NN2)C(=O)NC1=S	9419072	SUXKRMPRSONCFK-BLUPIXKYSA-N	302.359	0.353	0	40	DCAB	
C[C@@H]1CN(C(=O)Cn2cc(Br)ccc2=O)CCO1	10907506	AYKUHGVDHDEKLR-SECBINFHSA-N	315.167	0.858	0	40	DCAB	
Cc1ccc(CN(C)CC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	12861535	SGIWPJFAFSXRGK-CQSZACIVSA-N	310.419	0.730	0	40	DCAB	
Cc1ccccc1N1CCN(CC(=O)N2CCNC2=O)CC1	13062113	WYRYWVSULRVDER-UHFFFAOYSA-N	302.378	0.669	0	40	DCAB	
O=C1[C@@H]2[C@@H]3C[C@@H]([C@@H](O)[C@H]3O)[C@H]2C(=O)N1c1cccc(Cl)c1	13656075	JHVMYMCZPFIKFZ-KALVJPODSA-N	307.733	0.817	0	40	DCAB	
O=c1c2ccc(Cl)cc2ncn1[C@H]1CS(=O)(=O)C[C@@H]1O	14198552	ASKKPIVUTWOFDT-QWRGUYRKSA-N	314.750	0.380	0	40	DCAB	
COC(=O)CNC(=O)[C@H]1CCCN(C(=O)c2cccs2)C1	30697443	IZFRCPFRXGUKCT-JTQLQIEISA-N	310.375	0.890	0	40	DCAB	
Cc1ccc(OC[C@H](O)Cn2c(C)cc(=O)n3ncnc23)cc1	32932970	ZGKPSPFHVWGFSR-CYBMUJFWSA-N	314.345	0.948	0	40	DCAB	
O=C1NC[C@]23C=C[C@H](O2)[C@H](C(=O)O)[C@@H]3C(=O)Nc2ccccc21	37133131	SCRYGNWYNGHETK-OVZMXSCWSA-N	314.297	0.393	0	40	DCAB	
C[C@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)C[C@H](C)O1	40489985	VVASZPPLXPTWMY-RYUDHWBXSA-N	303.362	0.799	0	40	DCAB	
COc1cccc(OCCNS(=O)(=O)c2cnn(C)c2)c1	40527975	IFGKOWHUYCCLJR-UHFFFAOYSA-N	311.363	0.786	0	40	DCAB	
CC(C)CN1CCO[C@@H](CNC(=O)N(C)Cc2cnn(C)c2)C1	43822458	TUNPWVFGNOKLCP-HNNXBMFYSA-N	323.441	0.918	0	40	DCAB	
Cn1cc(CCNC(=O)N2CCN(c3cnccn3)CC2)cn1	46987951	VMTICLIJYNGRBT-UHFFFAOYSA-N	315.381	0.284	0	40	DCAB	
C[C@H](NS(=O)(=O)N1CCCC[C@H]1C)C(=O)NC(C)(C)C	49443194	DANYIDZQAVWPEG-MNOVXSKESA-N	305.444	0.998	0	40	DCAB	
Cn1ccc(C(=O)NCc2noc(-c3ccco3)n2)cc1=O	62903072	XWIXVRJLXUMMJQ-UHFFFAOYSA-N	300.274	0.958	0	40	DCAB	
O=C1CC[C@H](C(=O)NCc2ccnc(N3CCOCC3)c2)CN1	65578173	QXWVTAHBEKOXAT-ZDUSSCGKSA-N	318.377	0.061	0	40	DCAB	
CS(=O)(=O)NCC(=O)N[C@@H]1CCCN(C2CCCCC2)C1	68525193	OHQPNOGOFGALFZ-GFCCVEGCSA-N	317.455	0.449	0	40	DCAB	
CN(C)C(=O)[C@H]1CCCN1CCCNC(=O)c1ccccn1	69444377	UJQWQYNUPYKWSC-CQSZACIVSA-N	304.394	0.754	0	40	DCAB	
O=C(N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1)c1ccco1	69776563	DXGKAFQVLBSPIB-NEPJUHHUSA-N	312.391	0.661	0	40	DCAB	
Cc1cccc([C@@H]2C[C@@H]2[C@@H](C)NC(=O)NC(C(N)=O)C(N)=O)c1	71828091	GBEBFFXJHBVCIL-JLLWLGSASA-N	318.377	0.125	0	40	DCAB	
CCN1CCC[C@H]1[C@@H]1CCCN1C(=O)c1ccc(=O)n(C)n1	72234544	KKJXWAGCJCTLGI-KBPBESRZSA-N	304.394	0.869	0	40	DCAB	
Cc1cncc(C2CCN(C(=O)CNS(C)(=O)=O)CC2)n1	72386050	BGSSHBIDIKZKTL-UHFFFAOYSA-N	312.395	0.040	0	40	DCAB	
Cc1cc(C(=O)NCCn2nc(C(F)(F)F)n(C)c2=O)no1	85555765	PLTIVNYBBQPZPG-UHFFFAOYSA-N	319.243	0.327	0	40	DCAB	
O=C(Nc1nncs1)[C@H]1COCC(=O)N1Cc1ccccc1	89834841	WQPMPNYRPDXWJA-LLVKDONJSA-N	318.358	0.904	0	40	DCAB	
CNC(=O)[C@H]1C[C@H]2CN(C(=O)c3cc(C)oc3C)C[C@H]2N1C	96064509	XMPDNYPEAADFMI-IACUBPJLSA-N	305.378	0.787	0	40	DCAB	
CC(C)CS(=O)(=O)C1CN(S(=O)(=O)c2cccnc2)C1	96122019	YMCZPQALUACCDB-UHFFFAOYSA-N	318.420	0.525	0	40	DCAB	
CC(C)C(=O)N1CCO[C@@]2(COCCN(c3ncccn3)C2)C1	96228942	WXJDBVDKZRVUIZ-INIZCTEOSA-N	320.393	0.567	0	40	DCAB	
CS(=O)(=O)[C@H]1CCC[C@H]1NCCC(=O)NC1CCCC1	97033308	OYJQTXBXHBTBMB-OLZOCXBDSA-N	302.440	0.991	0	40	DCAB	
c1nc2c(c(N3CCOCC3)n1)CN(C[C@@H]1CCOC1)CC2	97202024	WMUZRHZCVBEAEB-ZDUSSCGKSA-N	304.394	0.708	0	40	DCAB	
CCN1CCN(CC(=O)N2[C@H]3CC[C@H]2c2snnc2C3)CC1	100214236	MXOJKGNCGCXTHV-AAEUAGOBSA-N	321.450	0.764	0	40	DCAB	
CN(C)c1ccc(O[C@@H]2CCN(C(=O)c3cnccn3)C2)nn1	225446086	PISBLOHVVIMDBN-LLVKDONJSA-N	314.349	0.626	0	40	DCAB	
COCCCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2C	225671987	ZWWGGBNXBUGION-UHFFFAOYSA-N	316.404	0.915	0	40	DCAB	
O=C(COc1cccc(F)c1)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257242808	IEFFGZFPPXTWIS-HUUCEWRRSA-N	324.352	0.108	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(=O)c2cccc(N(C)C)c2)CCN1C	257289257	PXTZXUQNVCUGJJ-AWEZNQCLSA-N	304.394	0.255	0	40	DCAB	
NC(=O)[C@@H]1CN(Cc2ccccc2)CCN1C(=O)c1ccccn1	257309804	UCLKMSKEWFHTMO-INIZCTEOSA-N	324.384	0.894	0	40	DCAB	
CN(C)C[C@@]1(O)CCN(C(=O)CCN(C)Cc2ccccn2)C1	257320614	VXOQAQVCPSLFSG-KRWDZBQOSA-N	320.437	0.429	0	40	DCAB	
O=C1CC[C@@H](NC(=O)c2cnc(-c3cccnc3)s2)C(=O)N1	536438930	UYVOKJLLVOHMOY-SECBINFHSA-N	316.342	0.740	0	40	DCAB	
CO[C@H]1CCCN(C(=O)Cc2cccnc2)[C@H]1CCC(N)=O	585276165	DEMJBQVEUMDMJJ-KBPBESRZSA-N	305.378	0.896	0	40	DCAB	
COC[C@H](C)NC(=O)NCc1ccnc(N2CCN(C)CC2)c1	60939048	YBMQDUFWOXGLOA-ZDUSSCGKSA-N	321.425	0.668	0	40	DCAB	
C[C@@H]1[C@@H](NC(=O)NC(=O)CN2CCNC(=O)C2)CCC[C@H]1C	103438315	SZPATKVSTWQRCM-WOPDTQHZSA-N	310.398	0.069	0	40	DCAB	
COc1cc2nc(CN3CCN(C)CC3)[nH]c(=O)c2cc1OC	22776759	NOCMDYDLPNHXTQ-UHFFFAOYSA-N	318.377	0.688	0	40	DCAB	
CSCC[C@@H](NC(N)=O)C(=O)N1CCN(CC(C)C)CC1	72657471	WSMSTLKOPQYJQI-GFCCVEGCSA-N	316.471	0.577	0	40	DCAB	
Fc1cnc(N2CCN3C[C@H](Oc4cncnc4)C[C@H]3C2)nc1	107197841	IFZOVFMXGKXOTN-QWHCGFSZSA-N	316.340	0.748	0	40	DCAB	
COc1ccc(CC(=O)NCCN2CCOCC2)cc1OC	23379310	XOZORXHGSSZEDT-UHFFFAOYSA-N	308.378	0.695	0	40	DCAB	
C[C@H](C(=O)NCc1ccc(N2CCOCC2)nc1)n1cncn1	27585466	BPLUSLPEJASNAS-GFCCVEGCSA-N	316.365	0.387	0	40	DCAB	
Cn1ccc(NC(=O)C[C@@](O)(c2nccn2C)C(F)(F)F)n1	44896282	OSWWFDWRBOJJDJ-LLVKDONJSA-N	317.271	0.932	0	40	DCAB	
C[C@H](CN1CCOCC1)NC(=O)NC[C@@H](c1ccco1)N(C)C	44949299	CBLDOLYUEWSAHL-KGLIPLIRSA-N	324.425	0.902	0	40	DCAB	
O=C(CN1CCS(=O)(=O)CC1)N[C@H]1CCCc2ccccc21	44936588	SUWVRVVVZJFHFS-HNNXBMFYSA-N	322.430	0.911	0	40	DCAB	
C[C@H](NC(=O)[C@@H]1Cc2ccccc2O1)C(=O)N1CCOCC1	58379879	GDWFYOBYMCJJBN-FZMZJTMJSA-N	304.346	0.354	0	40	DCAB	
O=CN1CCN(C(=O)CCC(=O)NCc2cccs2)CC1	23223787	SWTXWYRUZGBRQF-UHFFFAOYSA-N	309.391	0.445	0	40	DCAB	
COC(=O)CCNC(=O)C[C@H]1NC(=O)c2ccccc2N=C1O	36597106	JIBKZCBPIMXNPQ-LLVKDONJSA-N	319.317	0.456	0	40	DCAB	
NC(=O)[C@H]1CC(C(=O)NCc2cccnc2)=NN1c1ccccc1	29974205	AVVOVSPDWLQKGS-OAHLLOKOSA-N	323.356	0.818	0	40	DCAB	
CCCN1C(=O)N/C(=C/c2ccc(OCC(N)=O)cc2)C1=O	409240286	GFMDXPFDFUKARG-XYOKQWHBSA-N	303.318	0.853	0	40	DCAB	
CNC(=O)CCNC(=O)c1ccc2c(O)[nH]c(=S)nc2c1	63778751	JGSSMKUYIYXIKX-UHFFFAOYSA-N	306.347	0.864	0	40	DCAB	
Cc1cc(C)n(C[C@H]2CCCN2C[C@H](O)CN2CCOCC2)n1	71876998	GTBRSHRDAPJTIE-IAGOWNOFSA-N	322.453	0.657	0	40	DCAB	
CN1CCN(C[C@@H](CC(=O)Nc2cccc(O)c2)C(=O)O)CC1	71282766	UPAQLWJMTNRECG-GFCCVEGCSA-N	321.377	0.669	0	40	DCAB	
CC(C)N1C(=O)C(=O)N(CC(=O)N[C@H]2CCCC[C@H]2C)C1=O	6435892	XYVWXIVTLJBTEE-MNOVXSKESA-N	309.366	0.881	0	40	DCAB	
Cc1nc(S(=O)(=O)NCc2cn3c(n2)CCCC3)cn1C	66103218	ZOXZTIZKJYBORR-UHFFFAOYSA-N	309.395	0.740	0	40	DCAB	
O=C(CNC(=O)c1ccco1)NCC(=O)Nc1ccc(F)cc1	7915474	VPMSXPTWASPLIM-UHFFFAOYSA-N	319.292	0.903	0	40	DCAB	
CC(C)(C)n1ncc2c(=O)[nH]c(N3CCC[C@@H](C(N)=O)C3)nc21	68880920	FNWJATGRYHCWRP-SECBINFHSA-N	318.381	0.576	0	40	DCAB	
O=C(CN1CCO[C@H](Cn2cccn2)C1)NCc1ccco1	69386947	HBWTXKNDRAUMDL-AWEZNQCLSA-N	304.350	0.493	0	40	DCAB	
COCCCNC(=O)CN1CCC[C@@H]1[C@@H]1CCCN1C(C)=O	69705839	XVNVWOKZAYTFST-CABCVRRESA-N	311.426	0.614	0	40	DCAB	
Cn1cc(S(=O)(=O)N[C@H](CCO)c2cccs2)cn1	95433170	RRNFQYSHPHEDII-SNVBAGLBSA-N	301.393	0.884	0	40	DCAB	
Cc1c(C(=O)NS(C)(=O)=O)nnn1-c1ccccc1Cl	72271100	JCDKLDIQVUJBSU-UHFFFAOYSA-N	314.754	0.919	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)CCN1	88059599	JUQCCQOFMDCEBN-JTQLQIEISA-N	318.420	0.073	0	40	DCAB	
NS(=O)(=O)N1CCN(c2ccc(Br)cn2)CC1	89794183	MSTDIEWIWXGYDO-UHFFFAOYSA-N	321.200	0.170	0	40	DCAB	
CC[C@H]1C(=O)NCCN1C(=O)c1ccc2c(c1)[nH]c(=O)n2C	89948224	ZJZLVTBZFCRMAD-NSHDSACASA-N	302.334	0.217	0	40	DCAB	
Cn1c(=O)[nH]c(=O)c2c1ncn2CC(=O)c1ccc(Cl)cc1	4576471	LOEBPUNLWGRMGJ-UHFFFAOYSA-N	318.720	0.960	0	40	DCAB	
CCOC[C@@H]1CCS(=O)(=O)C12CN(C(=O)[C@@H]1CCOC1)C2	306128009	GNQNZKYNDJSMRQ-NEPJUHHUSA-N	317.407	0.075	0	40	DCAB	
Cc1sc(C(=O)O)cc1CN1CC[C@H](NS(C)(=O)=O)C1	516576533	VBFXYSXJOOKOMM-JTQLQIEISA-N	318.420	0.878	0	40	DCAB	
CCOC(=O)[C@@H]1CNC(=O)CC12CN(C(=O)OC(C)(C)C)C2	1535645840	NYRNMKMYKGCXJQ-JTQLQIEISA-N	312.366	0.923	0	40	DCAB	
Cc1cc(C(=O)N2CC[C@@H]3CN(C)S(=O)(=O)[C@@H]3CC2)no1	96145589	QVLOPBHLWWNLCO-ZYHUDNBSSA-N	313.379	0.479	0	40	DCAB	
CN(C)[C@@H](CNC(=O)CN1CCNC(=O)CC1)c1ccccc1	97096438	CROZJIIGWVBSMK-HNNXBMFYSA-N	318.421	0.227	0	40	DCAB	
CC(=O)NCC(=O)N1CCN(CC2CC2)c2ncccc2C1	96198935	VIZMKFWQKYNPRT-UHFFFAOYSA-N	302.378	0.776	0	40	DCAB	
COc1cc(N2C[C@@H]3COC[C@H](C(=O)NC(C)C)[C@@H]3C2)ncn1	96040713	SRQSKZWBPMXQIG-UPJWGTAASA-N	320.393	0.709	0	40	DCAB	
COc1cc2c(cc1OC)Nc1c(ncn(CC(=O)O)c1=O)C2	96511672	SCSJFHKCMBJSIC-UHFFFAOYSA-N	317.301	0.993	0	40	DCAB	
COCCO[C@@H]1C[C@H]2CN(C(=O)c3cnc(C)cn3)CCN2C1	96183201	NZWVBSIOQBKHTB-UONOGXRCSA-N	320.393	0.347	0	40	DCAB	
CN(C)C(=O)[C@H](CCC(N)=O)NC(=O)OCc1ccccc1	96402724	PXRUNAAASAFGBE-LBPRGKRZSA-N	307.350	0.635	0	40	DCAB	
CCN1CCN([C@H](C)CNS(=O)(=O)N2CCC[C@H]2C)CC1	248697040	LKVNSWIGINNQBN-ZIAGYGMSSA-N	318.487	0.331	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CN(Cc2cccc3ccccc23)C[C@H]1O	257300264	RTRBELNVRJJRJU-HZPDHXFCSA-N	320.414	0.934	0	40	DCAB	
CNC(=O)[C@@]1(C)CN(C(=O)C2CCN(C(C)C)CC2)CCO1	257229130	FWTPYNUUZQVQIM-MRXNPFEDSA-N	311.426	0.470	0	40	DCAB	
CCN1CC[C@@H]2[C@H](C1)OCCN2C(=O)CCOCC(F)F	252510190	ZDIYFXSVQWQYBN-NEPJUHHUSA-N	306.353	0.980	0	40	DCAB	
Cn1ccc2ccn(CCNC(=O)c3ccc(O)nc3)c(=O)c21	575414936	RHVVHWCKNIGWIK-UHFFFAOYSA-N	312.329	0.871	0	40	DCAB	
Cc1cccc(OC[C@]2(O)COCCN(C(=O)CCN)C2)c1	585269431	UGBSDNXJCQHZQR-MRXNPFEDSA-N	308.378	0.313	0	40	DCAB	
COc1ccc(NC(=O)C[C@H]2CN(C(C)=O)C[C@@H]2OC)cn1	585281479	YHPHIWXHWNZNGP-AAEUAGOBSA-N	307.350	0.912	0	40	DCAB	
NC(=O)NC(=O)CN1CCC(C(=O)NC2CCCCC2)CC1	65965139	AIUXONLUYDVFCB-UHFFFAOYSA-N	310.398	0.342	0	40	DCAB	
Cc1ccc([C@H](C)NC(=O)NC2CCN(CC(N)=O)CC2)o1	48060599	GATGAFAVZIPEIT-NSHDSACASA-N	308.382	0.898	0	40	DCAB	
O=S(=O)(C1CC1)N1CCN(C[C@H](O)c2cccs2)CC1	85467272	PIOLGYBNWKRCCE-LBPRGKRZSA-N	316.448	0.891	0	40	DCAB	
CNC(=O)CCNC(=O)CCC(=O)c1ccc2c(c1)OCCO2	58976325	PIZVFVRFANRFMQ-UHFFFAOYSA-N	320.345	0.673	0	40	DCAB	
O=C(Nc1ccc(-n2cncn2)nc1)[C@@H]1CC(=O)N(C2CC2)C1	40497000	YVPNYGDBOFNSLE-SNVBAGLBSA-N	312.333	0.612	0	40	DCAB	
COCCNC(=O)c1ccc(=O)n(Cc2cccc(F)c2)n1	11781330	GLACGUZJCATRGO-UHFFFAOYSA-N	305.309	0.807	0	40	DCAB	
O=C(O)CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1	35126661	QFEPLCKVLFMQFE-UHFFFAOYSA-N	302.327	0.217	0	40	DCAB	
COCCN1CCO[C@H]2CCN(C(=O)C3CC(F)(F)C3)C[C@@H]21	1074208874	OLLWBNMXLGFXIR-STQMWFEESA-N	318.364	0.980	0	40	DCAB	
O=C(NC1CCC1)[C@H]1C[C@@H]2CCN(C(=O)C3CC(O)C3)C[C@@H]2O1	1565547124	NNWSOXGSWAFDCU-XTSFFLGKSA-N	322.405	0.432	0	40	DCAB	
CN(C)c1cccc(C(=O)N2CC(CN3C(=O)COC3=O)C2)c1	575616144	JWYYMRAANNXWLK-UHFFFAOYSA-N	317.345	0.803	0	40	DCAB	
CC(C)c1noc(CCC(=O)N[C@H]2CCS(=O)(=O)C2)n1	30870707	MEYKGNYYIPHUBT-VIFPVBQESA-N	301.368	0.429	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)N[C@H](C)[C@@H]2CCCO2)cc1	40497656	JZRLNKTTYFCHKX-MFKMUULPSA-N	312.391	0.892	0	40	DCAB	
O=C(Cc1cc2ccccc2[nH]c1=O)N[C@@H]1CCS(=O)(=O)C1	40535421	NEHFYJNNJOECCK-GFCCVEGCSA-N	320.370	0.374	0	40	DCAB	
O=C(O)C[C@@H](C(=O)OCCc1ccccc1)N1CCOCC1	2246388	YZZMAHSMRDHQDU-AWEZNQCLSA-N	307.346	0.948	0	40	DCAB	
CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)nc2)CC1	3378364	RPTFFSAVQNLSIY-UHFFFAOYSA-N	303.771	0.588	0	40	DCAB	
CC(=O)N[C@]1(C(F)(F)F)NC(=O)N(Cc2ccco2)C1=O	3622822	IFLZUQOFCCEFQX-JTQLQIEISA-N	305.212	0.726	0	40	DCAB	
COc1ccc2c(C)c(CC(=O)NCC(=O)O)c(=O)oc2c1	4064124	MRRGKOFYZAZNJO-UHFFFAOYSA-N	305.286	0.853	0	40	DCAB	biogenic
O=C(NC(=O)c1cccc(F)c1)O[C@@H]1CCS(=O)(=O)C1	4580402	XQTAJEKVRWYHMX-SNVBAGLBSA-N	301.295	0.879	0	40	DCAB	
CC[C@@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O	11867191	SPJWSHIPSVMOHD-SNVBAGLBSA-N	304.306	0.161	0	40	DCAB	
CCCC(=O)N1CCN(c2ncnc3c2nnn3CC)CC1	13532950	IUUMFOWTMPKKLF-UHFFFAOYSA-N	303.370	0.690	0	40	DCAB	
O=C(C[C@H]1SC[C@H](C(=O)O)NC1=O)Nc1ccc(F)cc1	20635083	CVOLZGPGUSANCU-NXEZZACHSA-N	312.322	0.839	0	40	DCAB	
Cc1csc(CNC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)n1	21483323	MLKZRGCXWFHXAQ-UHFFFAOYSA-N	308.363	0.386	0	40	DCAB	
CC(C)(C)NC[C@H](O)c1ccc(OS(=O)(=O)O)c(CO)c1	22047789	FPMLHYFHLRTRMB-NSHDSACASA-N	319.379	0.782	0	40	DCAB	world
CCNC(=O)C1CCN(Cn2nnc3ccccc3c2=O)CC1	26644680	HYRNHKBVJQHHIA-UHFFFAOYSA-N	315.377	0.597	0	40	DCAB	
CS(=O)(=O)N[C@H]1CCCN(C(=O)COc2ccccc2)C1	29207507	LGYRDWHXSCYSSQ-LBPRGKRZSA-N	312.391	0.606	0	40	DCAB	
CCCNC(=O)Cn1nnc2cc3c(cc2c1=O)OCCO3	32647339	CKZRMMUOTUQUPO-UHFFFAOYSA-N	304.306	0.089	0	40	DCAB	
COC[C@@H](C)NC(=O)C1=NN(c2ccc(C)cc2)C(=O)CN1	32660614	XWPKDGFQGMJLDF-LLVKDONJSA-N	304.350	0.396	0	40	DCAB	
C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N[C@@H]1CCS(=O)(=O)C1	32857747	QKTYLFCIFJBHLI-CWSCBRNRSA-N	311.359	0.518	0	40	DCAB	
COc1ccc(CCNC(=O)CN2C(=O)NC(C)(C)C2=O)cc1	37502811	PSZYKLXDDARACM-UHFFFAOYSA-N	319.361	0.684	0	40	DCAB	
Cc1nn(C)c(C)c1CNC(=O)C(=O)Nc1ccc(O)cc1	40286745	MJIKIFAKPVFXEQ-UHFFFAOYSA-N	302.334	0.997	0	40	DCAB	
C[C@@H]1CN(CC(=O)N2CCN(c3ncccn3)CC2)[C@H](C)CO1	40501481	JNQIWOPHFMZZIY-ZIAGYGMSSA-N	319.409	0.234	0	40	DCAB	
NC(=O)CS(=O)(=O)Cc1nc(-c2ccc(Cl)cc2)no1	40528839	XFKPJPAUPKBSCO-UHFFFAOYSA-N	315.738	0.790	0	40	DCAB	
CCn1cnnc1CNC(=O)NC[C@@H](C(C)C)N1CCOCC1	48261768	UWGVRZPIYCXWER-ZDUSSCGKSA-N	324.429	0.454	0	40	DCAB	
COCCNC(=O)NCCC(=O)N1CCc2sccc2C1	52268889	WEOQKEWXESAIPB-UHFFFAOYSA-N	311.407	0.969	0	40	DCAB	
COC(=O)NCC(=O)NCc1cccc(N2CCOC2=O)c1	54084610	DZKJDMSBNSBXKX-UHFFFAOYSA-N	307.306	0.615	0	40	DCAB	
Cc1nn(C)c(N(C)C)c1CNCCN1C[C@H](C)O[C@@H](C)C1	58392159	XDKANALBYMWFRP-STQMWFEESA-N	309.458	0.993	0	40	DCAB	
O=C(CN1C(=O)CCOc2ccccc21)NC[C@H]1CCOC1	65457736	PIPFPYDUCJNNRX-GFCCVEGCSA-N	304.346	0.955	0	40	DCAB	
NC(=O)[C@H]1CCN(C(=O)CCc2nc(-c3ccco3)no2)C1	65487890	NABDSPUWAJFUIA-VIFPVBQESA-N	304.306	0.596	0	40	DCAB	
Cc1nn(C)c(Cl)c1C(=O)N1CCN(CC(C)(C)O)CC1	69771834	CRIYGGRINJKGQS-UHFFFAOYSA-N	314.817	0.911	0	40	DCAB	
CCc1cc(N2CCC[C@@H](N3CCNC3=O)C2)n2ncnc2n1	71840985	USXUSTLQYINFSJ-GFCCVEGCSA-N	315.381	0.681	0	40	DCAB	
CN1CCO[C@@H](CNC[C@H](O)c2ccc3c(c2)OCCO3)C1	71877185	SWDWIKKHIZCEGQ-KBPBESRZSA-N	308.378	0.411	0	40	DCAB	
NC(=O)[C@@H](c1ccccc1)N1CCN(C(=O)[C@H]2CCCO2)CC1	71892812	BDTMWPSIDKIBHJ-HUUCEWRRSA-N	317.389	0.536	0	40	DCAB	
Cc1nc(CN(CC(=O)N2CCCC2)C[C@H]2CCCO2)no1	76047797	ZTDMMUFSJABJGE-CYBMUJFWSA-N	308.382	0.981	0	40	DCAB	
CN(C(=O)CN1CCc2nn(C)c(=O)cc2C1)c1nccs1	76064756	ISTHRYKDSUEOTA-UHFFFAOYSA-N	319.390	0.258	0	40	DCAB	
COCCNC(=O)CNS(=O)(=O)c1cc(C)cc(F)c1	80713378	AWWNASSUCJCBTC-UHFFFAOYSA-N	304.343	0.175	0	40	DCAB	
O=C(O)[C@@H](O)CNS(=O)(=O)c1ccc(C(F)(F)F)cc1	90262727	DSHRHOXVRLVBLG-QMMMGPOBSA-N	313.253	0.429	0	40	DCAB	
CCOC(=O)C1(C)CCN(C(=O)c2ccc(C(N)=O)nc2)CC1	95983373	MNDWQJDWJXLSRS-UHFFFAOYSA-N	319.361	0.986	0	40	DCAB	
Cn1cccc1C(=O)N[C@@H]1CN([C@@H]2CCOC2)[C@@H]2COC[C@H]12	96038586	FYTJHYVPTQSQSG-RGCMKSIDSA-N	305.378	0.243	0	40	DCAB	
CC(C)NC(=O)[C@H]1CN(Cc2cnn(C)c2)C[C@H]2OCC[C@H]21	96041115	ZEBNYCYWKSLPNW-SOUVJXGZSA-N	306.410	0.782	0	40	DCAB	
CS(=O)(=O)N1CC[C@H]2[C@@H]1CCC(=O)N2CCN1CCCC1	96064689	YMXNHLVDMZLCFL-STQMWFEESA-N	315.439	0.107	0	40	DCAB	
COc1ncccc1C(=O)N1C[C@@H]2COC[C@]2(CN(C)C)C1	96108268	JJKWJIPBHNYOPY-WBMJQRKESA-N	305.378	0.740	0	40	DCAB	
O=C(c1cnccn1)N1Cc2nccn2C[C@H](Cn2cccn2)C1	97954781	IRGSKVFKVIGWIJ-ZDUSSCGKSA-N	323.360	0.842	0	40	DCAB	
COc1ccccc1C(=O)N[C@@H](C(=O)NCCCO)C(C)C	98077013	UJSLXNAQMBXPSO-CQSZACIVSA-N	308.378	0.948	0	40	DCAB	
CCCn1[nH]cc/c1=N\C(=O)CN1CCc2cncnc2C1	100882282	YAKBKMZZSUSPOU-XMHGGMMESA-N	300.366	0.502	0	40	DCAB	
CC(C)OC(=O)CC[C@H](C)NC(=O)N1CC(=O)N(C)[C@@H](C)C1	225702225	GWLGZUUMPWUWKB-RYUDHWBXSA-N	313.398	0.979	0	40	DCAB	
C[C@@]12N=C3SCC(=O)N3[C@@H](c3ccccc3O1)[C@@H]2C(N)=O	227171640	PDWKGIJVEUOTGC-UHIISALHSA-N	303.343	0.883	0	40	DCAB	
NCCc1ccc(C(=O)N2CC[C@@]3(CCCO3)[C@@H](O)C2)cc1	257228247	FTBKMHXCNGZWFF-RDJZCZTQSA-N	304.390	0.944	0	40	DCAB	
CN(C[C@@]1(O)CCN(c2cccc3nccn23)C1)C(=O)CCN	257249779	JJSNUJFXHBQFNJ-INIZCTEOSA-N	317.393	0.083	0	40	DCAB	
CC[C@H](NC(C)=O)C(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	263586647	WMDSMJVFXWGPFJ-MJBXVCDLSA-N	317.389	0.709	0	40	DCAB	biogenic
O=C(O)[C@@H](NS(=O)(=O)C[C@H]1CCOC1)c1ccccc1F	547866099	XPHFTPDEHYWQGH-CABZTGNLSA-N	317.338	0.907	0	40	DCAB	
CCCCC(=O)N1CC2(C1)CN(CC1CC1)[C@H](C(=O)NC)CO2	575404619	OHRKNASJEDQNQS-AWEZNQCLSA-N	323.437	0.614	0	40	DCAB	
CCCc1nnc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@H]32)s1	575422682	MQIACYNDUMTRSX-NKWVEPMBSA-N	302.381	0.186	0	40	DCAB	
CCc1ccc(S(=O)(=O)N[C@H]2C=CS(=O)(=O)C2)cc1	575423300	ZUZMEBPFVDABLF-NSHDSACASA-N	301.389	0.838	0	40	DCAB	
Cn1cc(-c2ncccc2CNC(=O)Cn2ncccc2=O)cn1	575619802	ZCQOFURJKZEBGF-UHFFFAOYSA-N	324.344	0.355	0	40	DCAB	
Cc1cccc2nc(N3C[C@H](C(N)=O)[C@@H](C(N)=O)C3)sc12	585141616	YALUABBPDINOQM-IUCAKERBSA-N	304.375	0.628	0	40	DCAB	
Cc1cc(C)nc(O[C@@H]2CCCN(C(=O)c3cn(C)nn3)C2)n1	585147218	AJGOHIUEMOAKRW-GFCCVEGCSA-N	316.365	0.906	0	40	DCAB	
CO[C@@H]1COC[C@@H](N(C)CC(=O)N2CCc3ccccc32)[C@@H]1O	585288312	UWDKPAPVHSFNGZ-INMHGKMJSA-N	320.389	0.282	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CC(Cn3cncn3)C2)cc1	952986409	MLOGOVOVNCJLPN-UHFFFAOYSA-N	308.363	0.607	0	40	DCAB	
Cc1ccccc1CN1C(=O)C[C@H]2[C@@H]1CCN2C[C@H](O)CO	1565541947	YMXCJAMOVRMMQA-JYJNAYRXSA-N	304.390	0.523	0	40	DCAB	
Cc1cc(=NC(=O)[C@@H](C)n2nc(C(F)(F)F)ccc2=O)[nH][nH]1	1888909614	OIYPRZVMUBSYLO-SSDOTTSWSA-N	315.255	0.915	0	40	DCAB	
Cc1cncnc1N1CCN(C(=O)c2ccc3nccn3n2)CC1	1889186369	PJBBIMDHJUJMDS-UHFFFAOYSA-N	323.360	0.790	0	40	DCAB	
CC(=O)N1CCC(C(=O)NCC(F)(F)F)(n2cccn2)CC1	2055782259	WXPFUGBQBJKOMB-UHFFFAOYSA-N	318.299	0.899	0	40	DCAB	
COCCN[C@@H]1CSC2(C1)CN(C(=O)c1cncnc1)C2	2056223689	APWZNUGWGRXLHQ-LBPRGKRZSA-N	308.407	0.413	0	40	DCAB	
Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)ccc2c1N	1693267	VRJRYYZQHXJUEW-UHFFFAOYSA-N	318.332	0.498	0	40	DCAB	
COc1ccc(N2C[C@@H](NC(=O)NCCCO)CC2=O)cc1	4479569	YZDVQTGHUCZUBZ-NSHDSACASA-N	307.350	0.482	0	40	DCAB	
Nc1cccc[n+]1CCOCCOCC[n+]1ccccc1N	5770193	DXSVQQLCOVLJNF-UHFFFAOYSA-P	304.394	0.159	0	40	DCAB	
O=C([C@@H]1CCCO1)N1CCC[C@@H]1c1ncc2c(n1)CCNC2	19292338	MRSKOBZLDXWAHG-KGLIPLIRSA-N	302.378	0.965	0	40	DCAB	
CN(C)C1=N[C@](NC2CCCCC2)(N(C)C)OC(N(C)C)=N1	19319141	MNEYHBYTLFAMNM-OAHLLOKOSA-N	310.446	0.947	0	40	DCAB	
COC(=O)[C@]1(C)N[C@H](c2cccs2)[C@H]2C(=O)N(C)C(=O)[C@@H]21	20150356	LMECHQKVWXHYSA-HGUJLJSRSA-N	308.359	0.555	0	40	DCAB	
O=C(NCCN1CCOCC1)c1nc(-c2ccncc2)no1	20677943	GSPNTVABKVMSIV-UHFFFAOYSA-N	303.322	0.194	0	40	DCAB	
C[C@H]1CN(C=O)C[C@@H](C)N1CCN1[C@H](C)CN(C=O)C[C@H]1C	22581629	FVBASKGPRGZFKZ-FPCVCCKLSA-N	310.442	0.088	0	40	DCAB	
CC[C@@H]1CN(C(=O)Cn2nc(O)c3ccccc3c2=O)CCO1	23893567	XDVABJZIGUIVKY-LLVKDONJSA-N	317.345	0.740	0	40	DCAB	
CN(C)c1ccc(NC(=O)C(=O)NCCN2CCOCC2)cc1	23935633	JXFVBCOKKIUPSB-UHFFFAOYSA-N	320.393	0.140	0	40	DCAB	
C[C@H](CNS(=O)(=O)c1cccc(F)c1)N1CCOCC1	24682057	OGMFJXGDQGKGGR-LLVKDONJSA-N	302.371	0.825	0	40	DCAB	
C[C@H]1CN(C(=O)C2=NN(c3ccccc3)[C@@H](C(N)=O)C2)CCO1	29442341	XPVSIAJASCGKQU-SMDDNHRTSA-N	316.361	0.354	0	40	DCAB	
O=C(NC1CC1)c1ccccc1S(=O)(=O)N1CCOCC1	32655684	ZLGWWDXTBQXKDQ-UHFFFAOYSA-N	310.375	0.600	0	40	DCAB	
CCCCn1c(N)c(N(C)C(=O)[C@@H]2CCCO2)c(=O)[nH]c1=O	32988963	LQDQFANXONPVFB-VIFPVBQESA-N	310.354	0.061	0	40	DCAB	
Cc1cccc2c(=O)n(CC(=O)N3CCOC[C@H]3C)cnc12	40509707	ADNJVQRNMMJXRB-GFCCVEGCSA-N	301.346	0.952	0	40	DCAB	
Cc1ccc(CNC(=O)c2cnc3n(c2=O)CCS3)cn1	40541909	KKJAXXQCOCIPDH-UHFFFAOYSA-N	302.359	0.982	0	40	DCAB	
O=C1CN(C(=O)COc2ccc(N3CCCC3=O)cc2)CCN1	44889074	KHKMHGMDEGCMEP-UHFFFAOYSA-N	317.345	0.151	0	40	DCAB	
CC(C)N1CCN(C(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)CC1	44909687	GHKNYCKZISMVEA-CYBMUJFWSA-N	317.455	0.211	0	40	DCAB	
Cc1ccsc1CNC(=O)CN(C)[C@@H]1CCS(=O)(=O)C1	45578199	OOXMTZLKPXRNBL-LLVKDONJSA-N	316.448	0.792	0	40	DCAB	
COc1cccc(N2C[C@H](C(=O)NC(C)(C)C(N)=O)CC2=O)c1	57051005	UUKZRJZVDZQTRT-SNVBAGLBSA-N	319.361	0.428	0	40	DCAB	
C[C@@H](Cn1cccn1)NC(=O)NCCN1C[C@H](C)O[C@H](C)C1	69350708	DHERFWYMDYXRHB-MELADBBJSA-N	309.414	0.680	0	40	DCAB	
NC(=O)C1CCN(CCC(=O)NCCc2ccccc2)CC1	71833184	KBBOEFJFXXAWPO-UHFFFAOYSA-N	303.406	0.933	0	40	DCAB	
COc1cccc(CO[C@H](C)C(=O)N2CCNC(=O)CC2)c1	71839524	XBNPVJOVMXDNHW-GFCCVEGCSA-N	306.362	0.949	0	40	DCAB	
CC[C@H](O)CN1CCN(C(=O)[C@@H](C)OC[C@@H]2CCCO2)CC1	71881769	VYJHEEPOWIRGTH-ILXRZTDVSA-N	314.426	0.486	0	40	DCAB	
Cc1oc2ncn(C)c(=O)c2c1C(=O)N[C@@H](C(=O)O)C(C)C	72287051	MOCIDFLKCMMLDA-SNVBAGLBSA-N	307.306	0.674	0	40	DCAB	
CCn1c2ccccc2n2c(=O)n(CC(=O)NC(C)C)nc12	72347033	SKTICNFPIMMQIM-UHFFFAOYSA-N	301.350	0.995	0	40	DCAB	
CN1CCC(NC(=O)C2CCN(c3ncccn3)CC2)CC1	72366510	MGSYRJLVFNTNRH-UHFFFAOYSA-N	303.410	0.903	0	40	DCAB	
Cn1cc(CCN2CCO[C@@H](CNc3cccnn3)C2)cn1	78894058	WGBXNTPUIUCMFM-AWEZNQCLSA-N	302.382	0.566	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)O)cc1C(=O)O	85344821	XOEUPTNJUDOCBK-LLVKDONJSA-N	313.331	0.931	0	40	DCAB	
C[C@H]1CN(C)CCN1C(=O)CCn1nnc2ccccc2c1=O	89937992	PWJUOUCULGMIHW-LBPRGKRZSA-N	315.377	0.344	0	40	DCAB	
O=C([C@@H]1COC[C@H]2CN(C3CCOCC3)C[C@@H]12)N1CCCCO1	96038644	ROXOMTOWCWBGKY-FVQBIDKESA-N	324.421	0.914	0	40	DCAB	
Cc1cccc(C(=O)N2CCn3c(Cn4cncn4)cnc3C2)n1	96061921	GSIPRDGQYMXVLW-UHFFFAOYSA-N	323.360	0.882	0	40	DCAB	
O=C(c1n[nH]c2c1CN([C@H]1CCOC1)CC2)N1CCOCC1	96187404	JFMORQHEILVLGS-NSHDSACASA-N	306.366	0.029	0	40	DCAB	
Cn1cc([C@H]2CC(=O)NC23CCN(C[C@@H]2CCOC2)CC3)cn1	96199824	GAXZSCVLVICQGS-DZGCQCFKSA-N	318.421	0.895	0	40	DCAB	
O=C1C[C@]2(CCN(S(=O)(=O)C3CC3)C2)CN1c1cncnc1	96239215	FPTNEZLGOUBNKA-AWEZNQCLSA-N	322.390	0.398	0	40	DCAB	
CCN1CCN([C@@H](C)CNS(=O)(=O)c2ccccn2)CC1	97104232	DFYLEXDDWFYGFJ-ZDUSSCGKSA-N	312.439	0.386	0	40	DCAB	
Cc1ccc2c(c1)C(=O)N(CCCC(=O)NC[C@@H](C)O)C2=O	97178126	RSSFJLQJRMHRHX-LLVKDONJSA-N	304.346	0.868	0	40	DCAB	
COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1NC(=O)CN1CCCNC1=O	101178321	JONGAZJFVXQMFX-UKJIMTQDSA-N	309.366	0.106	0	40	DCAB	
NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1nn2c(=O)ccnc2s1	106179983	JKWXXCOEQMSREW-GUBZILKMSA-N	319.390	0.774	0	40	DCAB	
COCC[C@](C)(O)CNS(=O)(=O)CCc1ccccc1	173195057	LWBIYRQWHFTSCM-AWEZNQCLSA-N	301.408	0.936	0	40	DCAB	
CCOC(=O)[C@]1(CN)[C@@H](c2ccc(F)cc2)[C@H]1S(C)(=O)=O	252514338	CLEKZLFEZSGJQW-OUCADQQQSA-N	315.366	0.844	0	40	DCAB	
O=C(CN1C(=O)CNC1=O)N1CCC[C@H](Cc2ccccn2)C1	257205190	AYAIGXFKOHUCLW-GFCCVEGCSA-N	316.361	0.415	0	40	DCAB	
CN(C)C(=O)CN1CCC[C@@]1(CCCc1cnccn1)C(N)=O	257269387	MPSXIADVFQLLCN-INIZCTEOSA-N	319.409	0.207	0	40	DCAB	
Cn1cc(CN2C[C@H]3OC[C@H](CNc4ncccn4)[C@H]3C2)cn1	306132089	KYCSKEBDUIIIEE-RRFJBIMHSA-N	314.393	0.769	0	40	DCAB	
Cn1ccc(C(=O)N[C@@]2(CO)COc3ccccc3C2)cc1=O	529824022	XBJIGSYKOWODCO-KRWDZBQOSA-N	314.341	0.481	0	40	DCAB	
O=C(Nc1cccnc1)C1CN(c2cc(-n3cncn3)ncn2)C1	575607088	AHUSKKFJIGMSSV-UHFFFAOYSA-N	322.332	0.527	0	40	DCAB	
O=C1CCCN1C[C@@H]1CN(C(=O)c2cc[nH]n2)Cc2ccnn21	585095183	ISDRIZXGUIBHHL-GFCCVEGCSA-N	314.349	0.426	0	40	DCAB	
CN(C)C[C@@]1(O)CCN(C(=O)CCc2ccccc2)C[C@@H]1O	585290717	VDHLXSIUFPEQLK-RDJZCZTQSA-N	306.406	0.505	0	40	DCAB	
CS(=O)(=O)N1CCO[C@H]2CN(C(=O)c3ccccc3)C[C@H]21	1565541983	QUVXEBDLPOJFSF-OLZOCXBDSA-N	310.375	0.171	0	40	DCAB	
CC(C)CNC(=O)[C@@H]1C[C@H]2CN(C(=O)CC3(O)CCC3)C[C@H]1O2	1565545359	DKUYNLWHPQGJRJ-BFHYXJOUSA-N	324.421	0.680	0	40	DCAB	
O=C(NC1CC1)C1=NO[C@@H]2CN(C(=O)C3CC(F)(F)C3)C[C@H]12	1565551708	JNRXWJIGLMFGFW-VHSXEESVSA-N	313.304	0.524	0	40	DCAB	
O=C(NC1CC2(CCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C2)C1)C1CC1	1565553358	VLFULIVCMFKFFF-JLTNHSJASA-N	304.390	0.786	0	40	DCAB	
COCc1nnc(NC(=O)[C@H]2CSC(C)(C)N2C=O)s1	115355	VFAOFEZZJOAFQM-SSDOTTSWSA-N	316.408	0.933	0	40	DCAB	
O=C(c1cnc2n(c1=O)CCS2)N1CCO[C@H]2CCC[C@H]21	53379150	GFLLEJBRMYQXGE-MNOVXSKESA-N	307.375	0.743	0	40	DCAB	
CC(C)NC(=O)CCN1CCO[C@H](CNc2cccnn2)C1	78893391	MLPCFAKANLZLIF-CYBMUJFWSA-N	307.398	0.504	0	40	DCAB	
CCCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(OC)cc1	6398291	HATHCKNDQNDMEN-JTQLQIEISA-N	300.380	0.888	0	40	DCAB	
NCCN1CCO[C@H](CC(=O)Nc2ccc(Cl)cc2)C1=O	8559492	YHWIZYXEOTZJLS-GFCCVEGCSA-N	311.769	0.855	0	40	DCAB	
CCCN(CC(=O)NC(=O)NC)C[C@H]1COc2ccccc2O1	26663663	MJRYTOQNTDJLSD-LBPRGKRZSA-N	321.377	0.994	0	40	DCAB	
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H]1CC(=O)NC1=O	100499324	NIMKPKMABUXTKM-SCZZXKLOSA-N	314.338	0.494	0	40	DCAB	
CN(Cc1ccc(C(=O)O)cc1)C(=O)CN1CSCC1=O	37863473	SUFJSPORLQHKPH-UHFFFAOYSA-N	308.359	0.876	0	40	DCAB	
CN1CCO[C@H](CNC(=O)CCc2ccc3c(c2)OCO3)C1	58332531	ABZHXYYJGGBRDS-CYBMUJFWSA-N	306.362	0.795	0	40	DCAB	
O=C1NC(=O)C2(CCN(C(=O)CCc3ccncc3)CC2)N1	45037539	ALTCQGBQBRWVBC-UHFFFAOYSA-N	302.334	0.215	0	40	DCAB	
COC(=O)c1cc(N)ccc1N1CCN(S(C)(=O)=O)CC1	62096951	KQFABNLLLWLDRP-UHFFFAOYSA-N	313.379	0.137	0	40	DCAB	
CS(=O)(=O)Nc1cccc(CNc2ccc3nnnn3n2)c1	11607634	NNNMKYZLVUPXET-UHFFFAOYSA-N	319.350	0.503	0	40	DCAB	
O=C(NCc1cccnc1)C(=O)NCc1ccc2c(c1)OCO2	4450761	YETGVLPLXPHAIG-UHFFFAOYSA-N	313.313	0.743	0	40	DCAB	
C[C@H](NC(=O)Cn1ccc(=O)[nH]c1=O)c1ccc(F)cc1F	14140030	VRJHGNJOVFFONP-QMMMGPOBSA-N	309.272	0.692	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCC(=O)NCc2cccnc2)cc1	5521123	LPRAIGLRSFNPIN-UHFFFAOYSA-N	319.386	0.985	0	40	DCAB	
CC[C@@H](CO)NC(=O)C(=O)Nc1ccccc1C(=O)NC1CC1	408707485	BZWAPNJMUBMQGT-JTQLQIEISA-N	319.361	0.404	0	40	DCAB	
CN(CC(=O)N1CCC[C@H](n2ccnc2)C1)c1cnccn1	69738363	GZIVYWNDWGPNGR-ZDUSSCGKSA-N	300.366	0.973	0	40	DCAB	
Cc1cccc(C(C)C)c1NC(=O)C(=O)NCc1n[nH]c(=O)[nH]1	95461187	BYLDZRPGPFWLAH-UHFFFAOYSA-N	317.349	0.785	0	40	DCAB	
CN(CC(=O)NCC(=O)NCc1ccco1)[C@H]1CCSC1	89337145	ISAJKEZVXSBKIB-NSHDSACASA-N	311.407	0.449	0	40	DCAB	
O=C1OCC[C@H]1N1CCCN(Cc2noc(C3CC3)n2)CC1	75131330	BLDZWLHCVCHROC-GFCCVEGCSA-N	306.366	0.770	0	40	DCAB	
COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(-n2cnnn2)cc1	20732097	KPZWUVJHVWEKKP-ZDUSSCGKSA-N	317.349	0.980	0	40	DCAB	
CC(C)CNC(=O)[C@H]1CN(S(C)(=O)=O)c2ccccc2O1	38832422	ZGNPUDAMGFUPGG-CYBMUJFWSA-N	312.391	0.986	0	40	DCAB	
CCN(CC)CCNC(=O)c1nn(C)c(S)nc1=S	33488164	IQVGHMVTRNDWHN-UHFFFAOYSA-N	301.441	0.905	0	40	DCAB	
CS(=O)(=O)N(CC(=O)NC1CC1)Cc1ccccc1F	223837086	VLAMPJJFUPDSOC-UHFFFAOYSA-N	300.355	0.866	0	40	DCAB	
Cc1nc(N(C)S(C)(=O)=O)sc1C(=O)N1CCOCC1	225882519	WPZQUMXWDWXMMI-UHFFFAOYSA-N	319.408	0.320	0	40	DCAB	
CN(C)CCN1CCO[C@H]2CCN(C(=O)c3ccc[nH]3)CC[C@@H]21	96249269	GHWSSYHBBSJLMA-HOTGVXAUSA-N	320.437	0.882	0	40	DCAB	
Cn1ncc2c1CN(S(C)(=O)=O)C[C@@H]2COc1cccnc1	96044667	SGTLRMRTIDOBNP-LLVKDONJSA-N	322.390	0.753	0	40	DCAB	
CCCCN(C)C[C@@H]1OC[C@H](NS(=O)(=O)CCC)[C@H]1O	514289023	MDFVMJBUPOJHHL-RWMBFGLXSA-N	308.444	0.176	0	40	DCAB	biogenic,in-vitro
CCOCC(=O)N1CCC[C@H]1c1cncc(CNC(C)=O)n1	257233555	GPSQMCHTKIGVAB-AWEZNQCLSA-N	306.366	0.813	0	40	DCAB	
CN(C)CC(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(N)=O)C1	257302140	SBRKNQARBZORPN-ZFWWWQNUSA-N	319.405	0.720	0	40	DCAB	
COc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](OC)[C@@H]2O)c1	257313398	USFPULJFGKQARA-JHJVBQTASA-N	301.364	0.512	0	40	DCAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)c2ccc(F)cc2F)[C@@H]1O	585287076	SMLAZBZNHZQJIG-UPJWGTAASA-N	301.289	0.812	0	40	DCAB	
CCn1cc(C(=O)N2CCC[C@]2(COC)CC(=O)NC)c(C)n1	585278915	WUWKHONBGUUZHB-MRXNPFEDSA-N	322.409	0.969	0	40	DCAB	
CCOC(=O)N1CCN(c2cc(=O)n3ccccc3n2)CC1	29161297	SPSZWCDKFFLSHU-UHFFFAOYSA-N	302.334	0.973	0	40	DCAB	
CNS(=O)(=O)c1cccc(S(=O)(=O)N[C@H](C)C(C)C)c1	58328464	UYJLFKYPMHQNRK-SNVBAGLBSA-N	320.436	0.918	0	40	DCAB	
Cc1ccc([C@@H](CNC(=O)NCCCO)N2CCOCC2)o1	89652521	ZJTSIHHGTQXSOM-CYBMUJFWSA-N	311.382	0.643	0	40	DCAB	
COc1nn(C)cc1CNC(=O)[C@H]1NCCOc2ccccc21	1579329013	MOOGRCSFCWEPAC-AWEZNQCLSA-N	316.361	0.768	0	40	DCAB	
CC1CCC2(CC1)NC(=O)N(CC(=O)O[C@H]1CCOC1=O)C2=O	41295016	PRLWLEWOXSYDJU-VOZQYIJBSA-N	324.333	0.346	0	40	DCAB	
Cc1nc2n(c(=O)c1C)[C@H](CC(=O)N1CCN(C)CC1)CS2	14034777	HSNXUNVHFFHYHX-GFCCVEGCSA-N	322.434	0.671	0	40	DCAB	
C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(=O)O)[C@@H](C)O	4763809	ONSJKBWEYSPLAL-CKYFFXLPSA-N	324.333	0.252	0	40	DCAB	
CNC(=O)CCc1cccc([C@H]2CCCN2S(C)(=O)=O)n1	2037597092	PESQYEBGBVHLBX-CYBMUJFWSA-N	311.407	0.857	0	40	DCAB	
Cc1ncnc(C(=O)N2CCC3(CC2)OCC(=O)N[C@@H]3C)c1C	1614934441	MUBRKWMLBSRSOI-GFCCVEGCSA-N	318.377	0.603	0	40	DCAB	
COC1(CC(=O)N2C[C@H]3CCN(S(C)(=O)=O)[C@H]3C2)CCC1	1565544317	ICDHOPJNCFYHQX-NEPJUHHUSA-N	316.423	0.438	0	40	DCAB	
CCN(C)C(=O)c1ncn2c1CC[C@@H](C(=O)N1CCOCC1)C2	2055713634	PUGMJBVKASGSOB-GFCCVEGCSA-N	320.393	0.396	0	40	DCAB	
COCCNC(=O)[C@@H]1CCc2c(C(=O)NC3CCC3)ncn2C1	2055715989	PVSAYVKFMPCKED-LLVKDONJSA-N	320.393	0.490	0	40	DCAB	
COc1ccc(OCc2noc(CNS(C)(=O)=O)n2)cc1	49027620	PMYQCIPSURAPLE-UHFFFAOYSA-N	313.335	0.706	0	40	DCAB	
Cc1cccc(OCC(=O)N2CC(N3C(=O)[C@@H]4C[C@H]4C3=O)C2)c1	585386686	HFCDSIAOSMWATB-ZIAGYGMSSA-N	314.341	0.590	0	40	DCAB	
O=C(NCCO)[C@@H]1[C@@H]2C=C[C@@]3(CN(c4ccccc4)C(=O)[C@@H]13)O2	9302624	YJHMFMCJDXYIOD-CFAJVAMVSA-N	314.341	0.082	0	40	DCAB	
CC(=O)N1CCN(C(=O)c2ccc(C)c(S(C)(=O)=O)c2)CC1	40549698	GUMLWZPUDSIMNT-UHFFFAOYSA-N	324.402	0.703	0	40	DCAB	
COC(=O)c1ccc([C@H]2C=C(C(=O)O)Nc3nnnn32)cc1	101675135	FXDUNRNYHQWTKA-SNVBAGLBSA-N	301.262	0.443	0	40	DCAB	
CN1C(=O)C(C(=O)Nc2ccc(N(C)C)cc2)C(=O)N(C)C1=O	101901736	GFZNIBAZVRLTNO-UHFFFAOYSA-N	318.333	0.358	0	40	DCAB	
COC[C@H](C)NC(=O)c1cc2c(=O)n3ccccc3nc2n1C	2917016	NPQMWTRBPXAKRZ-JTQLQIEISA-N	314.345	0.951	0	40	DCAB	
Cc1ccc(OS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1	4338434	QXJTWGYMCGUKHM-UHFFFAOYSA-N	310.331	0.160	0	40	DCAB	
Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccccc1)C1=C(COC1=O)N2	4495910	LDRPHFMYAJCBFM-JTQLQIEISA-N	311.297	0.442	0	40	DCAB	
O=C(CCCCC(=O)N[C@@H]1CCC[C@@H]1O)N[C@H]1CCC[C@H]1O	6261952	MNXYRRKAIMNYTN-LVEBTZEWSA-N	312.410	0.606	0	40	DCAB	
CCCNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	7311017	GNXODJYDCZFFFZ-UHFFFAOYSA-N	312.391	0.847	0	40	DCAB	
COCCn1c(=O)[nH]c(O)c([C@H]2OC(=O)c3ccccc32)c1=O	8995009	PAQRWPBNUWPHKT-NSHDSACASA-N	318.285	0.148	0	40	DCAB	
COc1cccc([C@@H]2CCCN2CC(=O)N2CCNC(=O)C2)c1	9903264	LFLYTVKBZFNPSU-HNNXBMFYSA-N	317.389	0.791	0	40	DCAB	
CC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O	11867192	SPJWSHIPSVMOHD-JTQLQIEISA-N	304.306	0.161	0	40	DCAB	
CC1=C(C(=O)OC(C)C)[C@]2(O)C(=O)c3ccccc3[C@@]2(O)N1	13471087	SPEITRFVNOZBRU-HOTGVXAUSA-N	303.314	0.588	0	40	DCAB	
O=c1cc(N2CCNCC2)cnn1CCOCc1ccccc1	20540310	ITYSYFKWRFKYJH-UHFFFAOYSA-N	314.389	0.870	0	40	DCAB	
O=S1(=O)C[C@@H](N2CCN(c3ccc(F)cc3)CC2)[C@@H](O)C1	20650558	STXMHHKAALOWCT-KGLIPLIRSA-N	314.382	0.106	0	40	DCAB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccccc1Cl)NC(=O)N2	20724648	LSGHAIMXHJCADE-SNVBAGLBSA-N	320.736	0.962	0	40	DCAB	
CCNC(=O)COc1ccc(N[C@H](C)C(=O)NC(N)=O)cc1	28377435	PODPNDHMBGEGCH-SECBINFHSA-N	308.338	0.197	0	40	DCAB	
Cc1cccc(C(=O)N2CCN(CC(=O)NC3CC3)CC2)n1	32243235	SQJWZIFHDPHPOO-UHFFFAOYSA-N	302.378	0.426	0	40	DCAB	
COC[C@@H](C)NC(=O)C1=NN(c2ccccc2)C(=O)[C@H](C)N1	32660569	ZKWUVYFMRRMRRN-MNOVXSKESA-N	304.350	0.476	0	40	DCAB	
Cc1cc(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)nc(C)n1	32782343	PKXLTINUVQXVMY-SNVBAGLBSA-N	315.420	0.489	0	40	DCAB	
Cc1ccnc2nc(C(=O)Nc3ccc4c(c3)C(=O)NC4=O)nn12	32909861	HCHWFNZUZCPWGX-UHFFFAOYSA-N	322.284	0.569	0	40	DCAB	
CC(=O)N1CCN(CC(=O)Nc2ccc3c(c2)OCO3)CC1	36408686	HTMKUAQMJCOMFY-UHFFFAOYSA-N	305.334	0.518	0	40	DCAB	
O=C(Cn1nc(O)c2ccccc2c1=O)NC[C@@H]1CCOC1	41379591	KNLNUFATKZFDPV-JTQLQIEISA-N	303.318	0.255	0	40	DCAB	
CC(=O)N1CCC(C(=O)NCc2nnc3n2CCCCC3)CC1	41820854	BYVUHKXBJDBDMA-UHFFFAOYSA-N	319.409	0.879	0	40	DCAB	
O=C(NC[C@H]1CCOC1)[C@@H](Cc1ccccc1)n1cnnn1	41938857	UIYIBKMIYGATMU-ZIAGYGMSSA-N	301.350	0.610	0	40	DCAB	
C[C@H](CNC(=O)[C@@H]1CCCCN1S(C)(=O)=O)N1CCCC1	42509352	VRERJUWBUUVGIY-OLZOCXBDSA-N	317.455	0.401	0	40	DCAB	
CN(C)CC(C)(C)CNC(=O)[C@H]1CCCCN1S(C)(=O)=O	44869109	VTSPIVOQNFJGBZ-GFCCVEGCSA-N	319.471	0.505	0	40	DCAB	
Cc1cc(C(=O)NC[C@@H]([C@@H]2CCOC2)N2CCOCC2)no1	44916315	HGQQYMZWOJBROP-OCCSQVGLSA-N	309.366	0.450	0	40	DCAB	
O=C(NCc1cc[nH]n1)NC[C@H](O)COc1cccc(F)c1	48254106	RRQVJIGVJUOXIM-LBPRGKRZSA-N	308.313	0.788	0	40	DCAB	
CCCCS(=O)(=O)N1CCCC[C@@H]1CNS(C)(=O)=O	48906031	YGPYIJFVCKKDIA-LLVKDONJSA-N	312.457	0.520	0	40	DCAB	
CC(C)(C)OC(=O)CCN1CCN(CC(=O)NC2CC2)CC1	55058481	RVZKBLCOYLLRMV-UHFFFAOYSA-N	311.426	0.614	0	40	DCAB	
O=C(Cc1ccc(F)cc1)NCCNC(=O)c1ccc[nH]c1=O	58228652	OUSGHBGJKSAZRW-UHFFFAOYSA-N	317.320	0.603	0	40	DCAB	
CC(C)CN1C[C@H](C(=O)N[C@H]2CCc3nccn3C2)CC1=O	65463251	WNRFVCLZDNZXLQ-OLZOCXBDSA-N	304.394	0.819	0	40	DCAB	
O=C1NC(=O)C2(CCN(C(=O)[C@H]3C[C@@H]3c3ccccc3)CC2)N1	65488009	VAMKNKSOHYFQME-OLZOCXBDSA-N	313.357	0.991	0	40	DCAB	
CN(c1cccnc1)S(=O)(=O)c1cccc(-n2cnnn2)c1	69809670	HTUBQWXLWIOSTC-UHFFFAOYSA-N	316.346	0.882	0	40	DCAB	
CCCOC(=O)[C@H](NS(=O)(=O)c1cccs1)[C@@H](C)O	71921346	NSCRCESGDOWOKW-PSASIEDQSA-N	307.393	0.729	0	40	DCAB	
CN(C)C(=O)CN1CCC[C@@H](c2nccnc2-n2ccnc2)C1	72350643	UKPJEHMGDGLEJK-CYBMUJFWSA-N	314.393	0.930	0	40	DCAB	
CC[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1N[C@@H]1C[C@H](C)OC1=O	78897051	ZHRBFGVNZMEBSY-WHOHXGKFSA-N	304.412	0.340	0	40	DCAB	
O=C(NCc1nccs1)N1CCN(c2ncccn2)CC1	80043321	BKADRCIIUUKRMM-UHFFFAOYSA-N	304.379	0.965	0	40	DCAB	
CC1(C)NC(=O)N(CCCN2CC[C@](O)(C(F)(F)F)C2)C1=O	81051944	VXQUKHVMWUABGQ-GFCCVEGCSA-N	323.315	0.706	0	40	DCAB	
CC(C)(O)CN1CCN(C(=O)CCNC(=O)C(C)(C)C)CC1	89621319	ZJHYSDLONQHWJD-UHFFFAOYSA-N	313.442	0.454	0	40	DCAB	
CCn1cc(Br)cc1C(=O)NC[C@](C)(O)C(=O)O	90276358	NBNZOLURMKAVCQ-NSHDSACASA-N	319.155	0.836	0	40	DCAB	
C[C@@H](C(=O)NCC(F)(F)F)N1CC[C@H](CN2CCOCC2)C1	95430716	CCYVEKVJHLBPKP-NWDGAFQWSA-N	323.359	0.708	0	40	DCAB	
CCS(=O)(=O)NCC(=O)NCc1cc(C)c(F)c(C)c1	95443298	FKQNPNQVMXXBFR-UHFFFAOYSA-N	302.371	0.998	0	40	DCAB	
CCOCC(=O)N1C[C@@H]2CN(Cc3ccco3)CCO[C@@H]2C1	96108163	FRRVQTNZHNGACD-DZGCQCFKSA-N	308.378	0.975	0	40	DCAB	
O[C@H](CNC[C@@H]1CCCN1c1cccnn1)Cn1cccn1	106908686	JUNUMULWZGFFBE-UONOGXRCSA-N	302.382	0.293	0	40	DCAB	
O=C(Cn1ccc(=O)c2ccccc21)NCCN1CCOCC1	144219032	LMTXJSIFDSAYQT-UHFFFAOYSA-N	315.373	0.450	0	40	DCAB	
CNc1ccc(C(=O)O)cc1S(=O)(=O)N[C@H](C)COC	217696845	XJTOYCHPJUJJIF-MRVPVSSYSA-N	302.352	0.740	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(N)=S	218302766	JPFYWCGPAHBSIU-UHFFFAOYSA-N	316.404	0.350	0	40	DCAB	
Cn1nccc1CCC(=O)N[C@@H]1CCC[C@@H](N2CCCC2)[C@@H]1O	257213953	CJVGRNKTYKLXIL-BFYDXBDKSA-N	320.437	0.847	0	40	DCAB	
CC(=O)N1CC[C@H]2[C@H](C1)C[C@](C)(CO)N2C(=O)c1cc[nH]n1	257257367	KPHRSTVNVLBQBQ-CORIIIEPSA-N	306.366	0.244	0	40	DCAB	
O=C1CCCCCN1CC(=O)N1CC[C@@](O)(CN2CCCC2)C1	257267690	MIJZFTBDKQGMOJ-QGZVFWFLSA-N	323.437	0.448	0	40	DCAB	
Cc1nccc(N2CCOC[C@@H](Cc3cc(O)ncn3)C2)n1	257276394	NTMVRKNZIPNVLG-LBPRGKRZSA-N	301.350	0.976	0	40	DCAB	
CN(C)S(=O)(=O)N1C[C@H]2CC[C@@H](Oc3cccnc3)[C@H]2C1	257316923	VHORVOITTXVDJD-KWCYVHTRSA-N	311.407	0.977	0	40	DCAB	
CC(C)N1[C@H]2CN(C)C[C@@H]2N(C)c2ncccc2S1(=O)=O	306129339	IAXPHILLESAWGJ-RYUDHWBXSA-N	310.423	0.613	0	40	DCAB	
CCn1cc(S(=O)(=O)N[C@@H]2Cc3ccccc3NC2=O)cn1	528542781	QZQABVROBXMBIV-CYBMUJFWSA-N	320.374	0.745	0	40	DCAB	
COCC(=O)NC[C@H](NC(=O)COC)[C@H](C)c1ccccc1	564472928	QLMCMWGYMFOIPC-OCCSQVGLSA-N	308.378	0.684	0	40	DCAB	
COc1cc(C)nc(N2CCC[C@@](O)(Cc3nncn3C)C2)n1	1548935128	ILJFITUUBKBLRV-OAHLLOKOSA-N	318.381	0.496	0	40	DCAB	
Cc1nn(C)c(C)c1C(=O)N1CCN(c2ccccn2)C(=O)C1	1775966133	SBFYGCUQCWGWCW-UHFFFAOYSA-N	313.361	0.921	0	40	DCAB	
Cc1cnc(OC2CCN(C(=O)N3CCN(C)CC3)CC2)nc1	1776001146	ARPRBALJSNFRPW-UHFFFAOYSA-N	319.409	0.996	0	40	DCAB	
COc1cnc(O[C@H]2CCN(c3nccc(OC)n3)C2)nc1	2086968262	DTMMPXBKVFMWCT-JTQLQIEISA-N	303.322	0.942	0	40	DCAB	
Cc1cccc(-n2cnc3c(N(CCO)CCO)ncnc32)c1	1657430	OOEFGIINHCLSFC-UHFFFAOYSA-N	313.361	0.915	0	40	DCAB	
Cc1ccc(CC(=O)OCC(=O)N2CCC[C@@H](C(N)=O)C2)cc1	7308573	NMFLPURAAMMPJL-CQSZACIVSA-N	318.373	0.805	0	40	DCAB	
C[C@@]1(C2CC2)NC(=O)N(Cc2cc(=O)n3ccsc3n2)C1=O	8389884	ODGJBOWVYIKMCX-AWEZNQCLSA-N	318.358	0.977	0	40	DCAB	
O=C1NC(=O)C2(CCN(c3ncnc4ccsc34)CC2)N1	14301509	HWFJNMKEFVFXCR-UHFFFAOYSA-N	303.347	0.870	0	40	DCAB	
Cc1nnc(COC(=O)Cn2cnc3sccc3c2=O)o1	25071263	YRKGKDMITGVZSM-UHFFFAOYSA-N	306.303	0.893	0	40	DCAB	
Cn1cc(NC(=O)Cn2nnc(COc3ccccc3)n2)cn1	25306930	HJAZYEGEHQUTMD-UHFFFAOYSA-N	313.321	0.624	0	40	DCAB	
O=C(/C=C/c1cnc2ccccc2n1)N[C@@H]1CCS(=O)(=O)C1	31612474	XKSGKRKJLDKAFF-BTDICHCPSA-N	317.370	0.946	0	40	DCAB	
O=C1CN(NC(=O)C[C@@H]2Sc3ccccc3NC2=O)C(=O)N1	31907492	GXNRDNQXZHEFIU-VIFPVBQESA-N	320.330	0.073	0	40	DCAB	
CCOC(=O)/C=C(\N)COCCN1C(=O)c2ccccc2C1=O	38329672	OEBFVKDPQVFAPH-LUAWRHEFSA-N	318.329	0.705	0	40	DCAB	
O=C(NC[C@H]1CCCO1)[C@@H](Cc1ccccc1)n1cnnn1	40480626	VZORCFVLTOVOQC-ZIAGYGMSSA-N	301.350	0.752	0	40	DCAB	
CN(C(=O)c1cn(-c2ccccc2)nn1)[C@H]1CCS(=O)(=O)C1	40508790	RQVPEJNBRULQPR-LBPRGKRZSA-N	320.374	0.526	0	40	DCAB	
COc1ccc(S(=O)(=O)N[C@@H](C)CN2CCOCC2)cc1	40528161	XWRNKIBVEPVARX-LBPRGKRZSA-N	314.407	0.694	0	40	DCAB	
C[C@@H]1CCCC[C@H]1OCCNC(=O)Cn1ccc(=O)n(C)c1=O	40536078	UKTHWRXTXPKZGD-CHWSQXEVSA-N	323.393	0.259	0	40	DCAB	
CC[C@H](CNC(=O)Nc1cnn(CC(N)=O)c1)N1CCCC1	65449104	BJCRZKVBVGCKLK-GFCCVEGCSA-N	308.386	0.364	0	40	DCAB	
CN(C)c1ncnc2c1CN(CC(=O)Nc1nncs1)CC2	65458317	HHBBFQZRCHTFAO-UHFFFAOYSA-N	319.394	0.391	0	40	DCAB	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)NCCOC[C@@H]2CCOC2)C1	68943824	WVWXRWUEQHURLH-MGPQQGTHSA-N	320.455	0.852	0	40	DCAB	
CCO[C@@H](C)C(=O)NS(=O)(=O)c1ccsc1C(=O)OC	69571093	CXPWRXDHNGKCRD-ZETCQYMHSA-N	321.376	0.765	0	40	DCAB	
Cc1cc(C)nc(N2CCN(C(=O)c3cnn(C)c3)CC2)n1	72368527	CCMBJRJBFSOCCM-UHFFFAOYSA-N	300.366	0.789	0	40	DCAB	
CN(C)C(=O)c1cnn2c([C@H]3CCCN3CCO)ccnc12	72379395	DRCWLCVAAYUHSA-GFCCVEGCSA-N	303.366	0.560	0	40	DCAB	
Cn1cc(S(=O)(=O)N2CCO[C@H](c3ccccn3)C2)cn1	72386262	LMSCTCOSSLZZLE-ZDUSSCGKSA-N	308.363	0.577	0	40	DCAB	
O=C(Nc1nnn[nH]1)[C@@H]1CCN(c2ccc(Cl)cc2)C1=O	75137147	WCZKCJBWIDQUPC-VIFPVBQESA-N	306.713	0.845	0	40	DCAB	
Cc1nn(C)c(C)c1CCC(=O)N1CCN(C[C@H](C)O)CC1	75602864	OVLNUAUZTWHLNI-LBPRGKRZSA-N	308.426	0.495	0	40	DCAB	
O=C(NCC(=O)N1CC[C@](O)(C(F)(F)F)C1)c1ccccc1	78025457	YHQGHYXFGZLGRP-CYBMUJFWSA-N	316.279	0.942	0	40	DCAB	
CN1CCCN(C(=O)[C@H](Cc2ccccc2)S(C)(=O)=O)CC1	95442124	DHSRKRDKCJZWPA-HNNXBMFYSA-N	324.446	0.806	0	40	DCAB	
CCC(=O)c1cccc(S(=O)(=O)NCCCOCCO)c1	95468729	IJIBLJRJBZGNDO-UHFFFAOYSA-N	315.391	0.957	0	40	DCAB	
CCS(=O)(=O)N1CCO[C@@]2(COCCN(C(C)C)C2)C1	96049761	PAEMGJCLMSUIAA-CYBMUJFWSA-N	306.428	0.148	0	40	DCAB	
CCOC(=O)N1CCN(C(=O)c2cnn(C)c2Cl)CC1	96181091	GXYHRXHTEHWBBL-UHFFFAOYSA-N	300.746	0.988	0	40	DCAB	
Cc1cnc(N2CC3(CCN(S(=O)(=O)C4CC4)C3)C2)nc1	96202625	MLULJZMLPWGCEI-UHFFFAOYSA-N	308.407	0.789	0	40	DCAB	
CN1CCN(C[C@@H](O)CN(C)c2ncnc3[nH]ccc23)CC1	96405434	RYNWLHNQJYJLTO-LBPRGKRZSA-N	304.398	0.002	0	40	DCAB	
CS(=O)(=O)[C@@H]1CCC[C@H]1NCCC(=O)NC1CCCC1	97033307	OYJQTXBXHBTBMB-CHWSQXEVSA-N	302.440	0.991	0	40	DCAB	
COc1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@](CO)(O3)[C@@H]2C1=O	100175092	BJEVEMRRSNALSU-WFGGJUAMSA-N	301.298	0.501	0	40	DCAB	
COCCn1nnnc1CN1[C@H]2CCC[C@H]1CC(NC(C)=O)C2	100427244	WCMYUVDBWAGWPL-KBPBESRZSA-N	322.413	0.341	0	40	DCAB	
C[C@@H](O)CN1CCN(C(=O)C[C@H]2C(=O)Nc3ccccc32)CC1	100915644	KLYSZPIUXVRPKJ-TZMCWYRMSA-N	317.389	0.637	0	40	DCAB	
Cc1cc(F)cc(S(=O)(=O)N[C@@H](C)CS(C)(=O)=O)c1	179301918	LHSAOIXKXDTOPQ-VIFPVBQESA-N	309.384	0.846	0	40	DCAB	
O=S1(=O)CCN(c2cncc(C[C@@H]3CCCNCC3)n2)CC1	257210073	BTAQKFASGOPQPR-CYBMUJFWSA-N	324.450	0.644	0	40	DCAB	
CC(C)Cc1cc(C(=O)N2CCN(C)C[C@@H](C(N)=O)C2)on1	257210827	BWIMPXSZAVUVLA-LLVKDONJSA-N	308.382	0.362	0	40	DCAB	
CNC(=O)[C@H]1CN(C(=O)CCOc2cccc(F)c2)CCN1	257236377	HBXMHMRVVPPJGM-CYBMUJFWSA-N	309.341	0.141	0	40	DCAB	
COC(C)(C)C(=O)N1[C@H]2CCN(C(C)=O)C[C@@H]2C[C@]1(C)CO	257249061	JGNBOFLPJVIITH-HEHGZKQESA-N	312.410	0.632	0	40	DCAB	
O=C(CN1CCOC[C@H]1CCc1cnccn1)N1CCCC1	257325438	WSYGSTRCBLDZGW-OAHLLOKOSA-N	304.394	0.732	0	40	DCAB	
O=C1CCCN1C[C@H]1CCC2(CN(C(=O)[C@H]3CCOC3)C2)OC1	575403131	DJKHVVVJBAUFOP-KGLIPLIRSA-N	322.405	0.653	0	40	DCAB	
CNC(=O)CC[C@]1(OC)CCCN(Cc2cnc(OC)nc2)C1	585277571	NCLIVYSFAGCJPW-MRXNPFEDSA-N	322.409	0.992	0	40	DCAB	
CO[C@@H]1COC[C@@H](CNC(=O)CCN2CCCCCC2)[C@@H]1O	585285981	GOYICAXBGMMSDZ-FMKPAKJESA-N	314.426	0.391	0	40	DCAB	
Cc1nn(C)c(C)c1C(=O)NC[C@]1(OCCO)CCSC1	1565520176	HTTQECXRHILFOY-CQSZACIVSA-N	313.423	0.651	0	40	DCAB	
O=C(COC(=O)CNC(=O)c1ccco1)NCC(F)(F)F	3334375	MUKBZGRPPPOZHQ-UHFFFAOYSA-N	308.212	0.231	0	40	DCAB	
CCOCCCn1c(C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12	4251107	XYRAZVSGAUZGIR-UHFFFAOYSA-N	305.338	0.411	0	40	DCAB	
CC(C)NC(=O)NC(=O)COC(=O)[C@@H]1COc2ccccc2O1	6054990	PBUSUTFACLBIFU-LBPRGKRZSA-N	322.317	0.604	0	40	DCAB	
CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1OC[C@H](O)CN(CCO)CCO	6617317	DDMGCGGKEMYWRP-KLZNWCGWSA-N	315.454	0.865	0	40	DCAB	
COC(=O)C[C@@H]1C(=O)NCCN1c1ncnc2sccc12	7002783	HTSXGQNUPFJOPB-SECBINFHSA-N	306.347	0.559	0	40	DCAB	
COc1ccc(C)cc1S(=O)(=O)N[C@@H]1CCS(=O)(=O)C1	7667652	ALMKZVWOJNRWRQ-SNVBAGLBSA-N	319.404	0.469	0	40	DCAB	
CCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(OCC)cc1	7689607	YBIDHYITFGNSPB-JTQLQIEISA-N	300.380	0.888	0	40	DCAB	
O=C(Cn1cnnn1)Nc1cc(Cl)ccc1N1CCOCC1	8707508	NPXNPHOGIBTRPQ-UHFFFAOYSA-N	322.756	0.802	0	40	DCAB	
COCC(=O)N1CCC[C@H](Cn2nnc(-c3cccnc3)n2)C1	12326971	COBKZLNIJCHAFY-LBPRGKRZSA-N	316.365	0.620	0	40	DCAB	
CC(=O)OC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@@H]12	13018381	PHWOTSJWWWEKMS-PREPNJAASA-N	302.323	0.946	0	40	DCAB	biogenic
COCCNC(=O)c1nc(COc2ccc3c(c2)OCO3)no1	20716296	LPOUUCVYVOJBEQ-UHFFFAOYSA-N	321.289	0.754	0	40	DCAB	
O=C(O)CN1CCN(S(=O)(=O)c2ccccc2F)CC1	35126647	KHLASXAHLNRHSH-UHFFFAOYSA-N	302.327	0.217	0	40	DCAB	
Cn1nc(C(=O)NCCO)c(F)c1NC(=O)c1ccccc1	41070634	HSPXWLDWDLIYKA-UHFFFAOYSA-N	306.297	0.534	0	40	DCAB	
CC[C@H](CNC(=O)[C@@H]1CCCN1S(C)(=O)=O)N1CCCC1	42498735	KLGZDRAHYTZPDB-OLZOCXBDSA-N	317.455	0.401	0	40	DCAB	
O=C(/C=C/c1ccc2c(c1)OCO2)N[C@@H]1CCS(=O)(=O)C1	44873599	JAIJHJYOIISBJG-JRBALWBOSA-N	309.343	0.732	0	40	DCAB	
CS(=O)(=O)NC1(C(=O)NC[C@H]2CCCO2)CCCCC1	48963684	PVSCKVCQPQHJTJ-LLVKDONJSA-N	304.412	0.534	0	40	DCAB	
Cc1c(C(=O)NCC2(C(N)=O)CCOCC2)cnn1C(C)(C)C	52745055	JVKQYVMCOLSCDO-UHFFFAOYSA-N	322.409	0.958	0	40	DCAB	
CC(=O)NCCNC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1	65401531	LLVBIROMFWVPPP-NSHDSACASA-N	323.780	0.945	0	40	DCAB	
CS(=O)(=O)N1CCC(NC(=O)c2onc3ccccc23)CC1	67772734	UDQJKLJOJJEJNE-UHFFFAOYSA-N	323.374	0.982	0	40	DCAB	
c1cc(CN2CCN(c3cncc4nnnn34)CC2)cs1	69161108	JKFZGQLDYUUBIK-UHFFFAOYSA-N	301.379	0.903	0	40	DCAB	
NC(=O)NC(=O)[C@H](c1ccccc1)N1CCC(C(N)=O)CC1	71798128	OKROVJBHJGBOAT-LBPRGKRZSA-N	304.350	0.120	0	40	DCAB	
C[C@@H]1NC(C(=O)N2CCSCC2)=NN(c2ccccc2)C1=O	71821000	WVNALSCXAZSIDL-NSHDSACASA-N	318.402	0.900	0	40	DCAB	
Cn1ccnc1CN1CCCN(C(=O)c2ccc[nH]c2=O)CC1	71851875	KKMCBYPAQXWLOD-UHFFFAOYSA-N	315.377	0.457	0	40	DCAB	
COCCN(C)S(=O)(=O)N[C@H](C)CN(C)c1ccccc1	71897426	XQVBADHLOOWOLZ-CYBMUJFWSA-N	315.439	0.924	0	40	DCAB	
CNC(=O)CCc1cc(C)nc([C@@H]2CCCN2CC(N)=O)c1	72366585	YFZFPTDBKGAPSI-AWEZNQCLSA-N	304.394	0.691	0	40	DCAB	
CC[C@@H]1C(=O)NCCN1c1ncnc2c1nnn2-c1ccccc1	75103524	VZEWDULUYXKDJZ-GFCCVEGCSA-N	323.360	0.925	0	40	DCAB	
CN(Cc1ccc(F)cc1Cl)C(=O)CNS(C)(=O)=O	89356198	KUFXYDGTMMELLT-UHFFFAOYSA-N	308.762	0.987	0	40	DCAB	
O=C(c1ccncc1)N1CCN(c2ncnc3[nH]cnc23)CC1	94132966	XGYMXJVNCGCRBH-UHFFFAOYSA-N	309.333	0.710	0	40	DCAB	
CC(C)[C@@H](C(=O)Nc1nc[nH]n1)n1nnc2ccccc2c1=O	95479789	PRZXAOYGWZWRHV-NSHDSACASA-N	313.321	0.745	0	40	DCAB	
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O[C@H]1CC(=O)NC1=O	100499243	SNZJUSWCTUVMKZ-IUCAKERBSA-N	312.322	0.344	0	40	DCAB	
CC(C)(C)c1noc(OCC(=O)N2CCC[C@@H](C(N)=O)C2)n1	107421839	XKRZXIHZCAEQEY-SECBINFHSA-N	310.354	0.470	0	40	DCAB	
CN(C)C[C@H]1CO[C@@]2(COCCN(Cc3cnn(C)c3)C2)C1	107738564	LJURODQWSGUGTF-HOCLYGCPSA-N	308.426	0.589	0	40	DCAB	
COc1cncc(O[C@@H]2CCCN(C(=O)N3CCNC3=O)C2)n1	225501335	FNIZCOWGSFURIB-SNVBAGLBSA-N	321.337	0.474	0	40	DCAB	
Cc1cc(N2CCC(NC(=O)c3cccn(C)c3=O)CC2)n[nH]1	253408951	ZCMQARFJNUVHJO-UHFFFAOYSA-N	315.377	0.816	0	40	DCAB	
CCCn1ccc(C(=O)N[C@@H]2CC[C@@H](N3CCOCC3)[C@@H]2O)n1	257228515	FUDWCPKTGRIJJY-BPLDGKMQSA-N	322.409	0.247	0	40	DCAB	
CNC(=O)[C@H]1CN(Cc2ccccc2OC)CCN1C(C)=O	257272388	NCFIFDSSYLMUDP-CQSZACIVSA-N	305.378	0.474	0	40	DCAB	
COc1ccc(CNC(=O)[C@@H]2CNCc3cn(C)nc32)cc1	257334232	YFCNFDSOBKZYAB-CQSZACIVSA-N	300.362	0.932	0	40	DCAB	
CN(CCCc1nc2ccccc2[nH]1)C(=O)[C@H]1C[C@@H](O)CN1	522002468	WOROVUPTMVYSSD-BXUZGUMPSA-N	302.378	0.677	0	40	DCAB	
CN1CCc2ccc(NC(=O)CN3CCCNC3=O)cc2C1=O	531619891	KMLRLRKPPBRFAC-UHFFFAOYSA-N	316.361	0.669	0	40	DCAB	
O=C(O)c1ccc(NCc2cccnc2N2CCOCC2)nn1	567113557	DBPDIJWETJFUMV-UHFFFAOYSA-N	315.333	1.019	0	40	DCAB	
CC(C)c1nnc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@H]32)s1	575422559	LVMXFOXPWNGISN-NKWVEPMBSA-N	302.381	0.357	0	40	DCAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)c2cc(F)ccc2F)[C@@H]1O	585286615	NLRVYBNZGYPQOH-UPJWGTAASA-N	301.289	0.812	0	40	DCAB	
CCC[C@H](O)C[C@@H]1C[C@H](O)C=C[C@H](O)[C@H](O)C(C)(C)C(=O)O1	585660729	SGGHIPLOACRCAZ-ZSLBOAEBSA-N	316.394	0.518	0	40	DCAB	biogenic,in-vitro
Cc1cc(N2CCC[C@H](NC(=O)C3CC3)C2)n2ncnc2n1	1058097081	HDPGFFUDZQJXGD-LBPRGKRZSA-N	300.366	0.928	0	40	DCAB	
O=S(=O)(N[C@H]1CCCN(c2ncc(F)cn2)C1)C1CC1	1889098654	GEPVPLBIIDRSSO-JTQLQIEISA-N	300.359	0.666	0	40	DCAB	
COc1cccc(CN2CCO[C@H](C(=O)N3CCOCC3)C2)c1	1889124898	JLCSTXSUOMQMSM-INIZCTEOSA-N	320.389	0.755	0	40	DCAB	
CCN(CC)CCOC(=O)c1ccccc1S(N)(=O)=O	1704691	HDSIUZDYXGUVHW-UHFFFAOYSA-N	300.380	0.833	0	40	DCAB	
O=C(OCC(=O)N1CCOCC1)c1cc2ccccc2oc1=O	3335407	ATSIPGGUDZTVQL-UHFFFAOYSA-N	317.297	0.809	0	40	DCAB	
COCCNC(=O)/C(C#N)=C/c1ccc(OCC(=O)O)cc1	6914533	DJSMOKVUBQNDLC-XYOKQWHBSA-N	304.302	0.820	0	40	DCAB	
O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1	7871448	YLDAICFBSTUQGD-UHFFFAOYSA-N	306.347	0.185	0	40	DCAB	
COc1ccc(NC(=O)C[C@H]2OCCN(CCN)C2=O)cc1	8559496	UIZHGWXVZKOPAH-CYBMUJFWSA-N	307.350	0.210	0	40	DCAB	
O=C(O)CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	8699059	DZEXZYYBRHNYOT-UHFFFAOYSA-N	302.327	0.217	0	40	DCAB	
Cc1c(CC(=O)N[C@H](C)C(=O)O)c(=O)oc2cc(O)ccc12	16042969	ZTCRRLFZSKKTQV-MRVPVSSYSA-N	305.286	0.939	0	40	DCAB	biogenic
CCNC(=O)NC(=O)[C@H](C)N1CCN(c2ccccn2)CC1	23623908	WOOBCKDCEOKMFK-LBPRGKRZSA-N	305.382	0.438	0	40	DCAB	
CC(C)c1noc(CCC(=O)N[C@@H]2CCS(=O)(=O)C2)n1	30870698	MEYKGNYYIPHUBT-SECBINFHSA-N	301.368	0.429	0	40	DCAB	
CN1C(=O)[C@H]2[C@@H](C1=O)C1(O)c3ccccc3C2(N)c2ccccc21	31818616	ZXBWBJZXTCWRKI-OMGLFLRBSA-N	320.348	0.683	0	40	DCAB	
CC(=O)N1CCN(C(=O)C[C@H](C)NC(=O)c2ccccc2)CC1	40462861	QTVCWQYUZZVATI-ZDUSSCGKSA-N	317.389	0.886	0	40	DCAB	
O=C1CCCN1CCCNS(=O)(=O)c1ccc2c(c1)CCO2	40485742	AGDQBPSCFFYVDQ-UHFFFAOYSA-N	324.402	0.912	0	40	DCAB	
O=C(O)[C@@H]1CN(C(=O)c2cncc(Br)c2)CCO1	43700885	UXIXHXDDCCHWLU-VIFPVBQESA-N	315.123	0.770	0	40	DCAB	
Cc1ccc2nnc(C(=O)N[C@@H]3CCS(=O)(=O)C3)nc2c1	46088611	JOSAZNQWHBJJGL-SECBINFHSA-N	306.347	0.250	0	40	DCAB	
CN(CC(=O)N1CCN(Cc2ccco2)CC1)c1cnccn1	48112003	ZYZNXTQRUIQARL-UHFFFAOYSA-N	315.377	0.850	0	40	DCAB	
CCN(C[C@@H]1CCOC1)C(=O)[C@H]1CCCN(S(C)(=O)=O)C1	48263397	HDMCTXZLIPFLTO-STQMWFEESA-N	318.439	0.543	0	40	DCAB	
Cc1cc(CN2CCN(C[C@H](O)Cn3cccn3)CC2)no1	51254740	VLFCTIOMBABSEC-HNNXBMFYSA-N	305.382	0.358	0	40	DCAB	
CN(CC(N)=O)CC(=O)NCc1ccccc1OC(F)(F)F	51826876	ZTYCOJUMHUHAMH-UHFFFAOYSA-N	319.283	0.619	0	40	DCAB	
C[C@]1(C2CC2)NC(=O)N(CC(=O)N2CCO[C@H]3CCC[C@@H]32)C1=O	53383486	WDRKNYQGSFSMCR-MQIPJXDCSA-N	321.377	0.487	0	40	DCAB	
CC(C)CO[C@H](C)C(=O)NCCCN1CCC[C@H](C(N)=O)C1	65516618	DODXLEWPTBIEOH-KGLIPLIRSA-N	313.442	0.751	0	40	DCAB	
C[C@@H](c1cccnc1)N1CCN(CC(=O)N2CCOCC2)CC1	69463697	LIDWOOGVJBPJOE-HNNXBMFYSA-N	318.421	0.619	0	40	DCAB	
O=C1OCC[C@H]1N1CCC[C@@H](NS(=O)(=O)c2ccccc2)C1	69599525	OVBGOUGUAPKXHG-TZMCWYRMSA-N	324.402	0.745	0	40	DCAB	
CC(=O)N1CCC[C@H]1[C@@H]1CCCN1Cc1nnnn1C1CC1	71880452	KADXUSLSNZCQPB-KBPBESRZSA-N	304.398	0.983	0	40	DCAB	
CN(C)C(=O)CNC(=O)[C@@H]1CN(Cc2ccccc2)CCO1	72294610	JCMQSQHTNXXGOG-AWEZNQCLSA-N	305.378	0.092	0	40	DCAB	
CN(C)C(=O)CCc1cncc([C@@H]2CCCN2C(=O)CO)n1	72360528	QOTBYGPLIUODFH-ZDUSSCGKSA-N	306.366	0.153	0	40	DCAB	
Cc1cc2c(cc1C)O[C@@H](C(=O)Nc1ccn(CC(N)=O)n1)C2	79696227	UYMHVNMLNUGLPC-CYBMUJFWSA-N	314.345	0.927	0	40	DCAB	
C[C@@H](CO)NC(=O)N[C@@H]1CCCN(Cc2ccccc2)C1=O	89239299	VDBMUUBJKXDCQU-GXTWGEPZSA-N	305.378	0.858	0	40	DCAB	
Cc1ccc(SCC(=O)N2CCN(C(=O)CO)CC2)cc1	89548993	ROVWZLVZAVCXDD-UHFFFAOYSA-N	308.403	0.750	0	40	DCAB	
O=C(NCc1cc[nH]n1)[C@@H]1COCC(=O)N1Cc1ccccc1	89834816	LVMPTBYSVUFBTA-AWEZNQCLSA-N	314.345	0.454	0	40	DCAB	
COC[C@H]1c2nnn(CC3CC3)c2CCN1S(C)(=O)=O	96045383	DSSUEIJRSMNQKQ-NSHDSACASA-N	300.384	0.193	0	40	DCAB	
Cn1cnc(S(=O)(=O)NCCn2ccc(C(F)(F)F)n2)c1	96099048	ZFVCPMRYRRDLLK-UHFFFAOYSA-N	323.300	0.614	0	40	DCAB	
C[C@](NS(C)(=O)=O)(C(N)=O)c1cccc(C(F)(F)F)c1	96454057	JUJADEHAVIVNCH-SNVBAGLBSA-N	310.297	0.955	0	40	DCAB	
O=C(CC[C@@H]1NC(=O)NC1=O)NCCc1ccc2c(c1)OCO2	97996545	AUXTUHVBTQBLGL-JTQLQIEISA-N	319.317	0.062	0	40	DCAB	
Cc1nnc(NC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)s1	102293221	GNHBBGJJZQMTEP-RKDXNWHRSA-N	306.347	0.736	0	40	DCAB	
Cc1cnc(C(=O)N2C[C@H]3CC[C@H]2[C@H]3OCCN(C)C)cn1	107265419	DUGZKOIVWFCRLX-SNPRPXQTSA-N	304.394	0.966	0	40	DCAB	
Cc1cccc(OC[C@@]2(CNC(=O)C3CC3)C[C@H](O)[C@H](O)C2)n1	107430209	WEQGWKMAQRZTTR-XOIINTDNSA-N	320.389	0.797	0	40	DCAB	biogenic,in-vitro
Cc1cnc(C(=O)N2CCCC[C@@H]2c2cc(C(N)=O)[nH]n2)cn1	225557424	LCNRNQOTUVTQNA-CYBMUJFWSA-N	314.349	0.974	0	40	DCAB	
COc1cccc(N(C)C(=O)CN(C)S(=O)(=O)N(C)C)c1	225961206	FBKWDFOPQOJMPE-UHFFFAOYSA-N	315.395	0.396	0	40	DCAB	
O=c1[nH]c(=O)c2cc(S(=O)(=O)Nc3cccnc3)ccc2[nH]1	231415062	IFNSHMXNVBDWAM-UHFFFAOYSA-N	318.314	0.412	0	40	DCAB	
CC(=O)N1CCNC[C@@H]1C(=O)N(C)CCOc1ccccc1F	257226524	FKZGSMNKBRUTHN-CQSZACIVSA-N	323.368	0.483	0	40	DCAB	
CNC(=O)c1cn[nH]c1[C@@H]1CCN(Cc2cn(C)nc2C)C1	257246227	ITEGRZYCSBJRRV-LLVKDONJSA-N	302.382	0.801	0	40	DCAB	
Nc1cc(CC[C@H]2CN(C(=O)CCC(=O)O)CCO2)ccn1	257285756	PIQSFCQQDWEYQM-LBPRGKRZSA-N	307.350	0.689	0	40	DCAB	
Cc1noc(C)c1CCC(=O)N1CC[C@H]2OCC(=O)N[C@H]2C1	257325907	WUYNKORXBNOGHU-QWHCGFSZSA-N	307.350	0.340	0	40	DCAB	
CN1CCN(C(=O)COc2ccccc2)[C@H](C(=O)N(C)C)C1	257336508	YOTVSJXNCALJLZ-AWEZNQCLSA-N	305.378	0.296	0	40	DCAB	
COc1ccc(NC(=O)C2(C(=O)O)CC2)cc1-n1cnnn1	262262318	SJNWHJCTWCVYFV-UHFFFAOYSA-N	303.278	0.474	0	40	DCAB	
Cc1noc(C)c1C(=O)N1CC[C@H]2CN(S(C)(=O)=O)C[C@@H]21	1565542147	WJYQJUXPGNGZST-QWRGUYRKSA-N	313.379	0.397	0	40	DCAB	
CC(=O)N1CCC[C@@]1(CO)CC(=O)Nc1c(C)nn(C)c1C	1615086803	KTFVBHIHTAZNIC-HNNXBMFYSA-N	308.382	0.739	0	40	DCAB	
CN1C(=O)[C@H]2CN(c3ncc(Br)cn3)C[C@@H]2C1=O	1888834574	OYWRVYFCJANICI-YUMQZZPRSA-N	311.139	0.290	0	40	DCAB	
Cn1cnnc1CN1CCC[C@H](C(=O)N2CCSCC2)C1	1889101409	RSNFXBBNEBZWGP-LBPRGKRZSA-N	309.439	0.603	0	40	DCAB	
CCCNC(=O)c1ncn2c1CC[C@@H](C(=O)NCCOC)C2	2055715971	OWFXFOSLGGLVSB-LLVKDONJSA-N	308.382	0.348	0	40	DCAB	
CCNC(=O)CNS(=O)(=O)c1ccc(OC)c(OC)c1	2093770	UJSWBWXQCVHHCG-UHFFFAOYSA-N	302.352	0.118	0	40	DCAB	
COC(=O)c1nnn(-c2ccc(OC)cc2OC)c1C(=O)OC	4315923	IVBNWWXIKVQNOT-UHFFFAOYSA-N	321.289	0.858	0	40	DCAB	
COc1ccc(N2C[C@H](NC(=O)N3CCOCC3)CC2=O)cc1	4373442	QBMYTLPPJJXQHJ-GFCCVEGCSA-N	319.361	0.842	0	40	DCAB	
COC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccc(O)c(OC)c1	5016115	GEOAQYUCCPPSKD-LBPRGKRZSA-N	317.305	0.849	0	40	DCAB	
CCOc1ccc(NC(=O)C[C@H](NC[C@H](C)O)C(=O)O)cc1	5257842	FFFYTLUCYIJLLB-GWCFXTLKSA-N	310.350	0.838	0	40	DCAB	
CN(C)CCCNC[C@H](O)COCc1ccc2c(c1)OCO2	6839731	GRPJYHXULRUHIY-AWEZNQCLSA-N	310.394	0.834	0	40	DCAB	
Cc1nc(SCCO)c2c(=O)n(C)c(=O)n(CC(C)C)c2n1	9154200	PRZVJIRONNSYMJ-UHFFFAOYSA-N	324.406	0.539	0	40	DCAB	
C[C@@H](NC(=O)Cc1nnc(O)c2ccccc12)C(=O)NC1CC1	13552465	PMDVWHBPVOHNTM-SECBINFHSA-N	314.345	0.661	0	40	DCAB	
C[C@H]1CN(CCOc2ccc(S(N)(=O)=O)cc2)C[C@@H](C)O1	27270174	LXLIOUXEOPUVRB-TXEJJXNPSA-N	314.407	0.822	0	40	DCAB	
CCc1ccc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)cc1	37387088	HBENRXALMLQYJF-LLVKDONJSA-N	315.347	0.845	0	40	DCAB	
CN1C[C@H](C(=O)N(C)C[C@@H]2COc3ccccc3O2)CC1=O	40506243	QKXHBXGXJPZXRF-VXGBXAGGSA-N	304.346	0.763	0	40	DCAB	
O=C(NCCCn1ccnc1)N1CCN(c2cnccn2)CC1	42895629	VXKLFZPAEKSQRA-UHFFFAOYSA-N	315.381	0.595	0	40	DCAB	
O=C(Cn1ccc(=O)[nH]c1=O)NCC1(c2ccc(F)cc2)CC1	44954911	FHPNRFDTFIAGLU-UHFFFAOYSA-N	317.320	0.524	0	40	DCAB	
C[C@@H]1CN(S(=O)(=O)N(CC(N)=O)C2CCCC2)C[C@@H](C)O1	47281732	ZBEIEKOFCDVXFS-GHMZBOCLSA-N	319.427	0.070	0	40	DCAB	
C[C@H](NC(=O)COCc1ccccc1)C(=O)N1CCOCC1	58214137	NIBGHLZVUKQZPX-ZDUSSCGKSA-N	306.362	0.567	0	40	DCAB	
CCCNC(=O)NC(=O)CN1C=Nc2ccccc2S1(=O)=O	58293079	JNCPFMRPWLANRX-UHFFFAOYSA-N	324.362	0.587	0	40	DCAB	
COCC(=O)N1CCN(Cc2nc3ccccc3n2C)CC1	62012595	HVJCDDZBCIGWMJ-UHFFFAOYSA-N	302.378	0.864	0	40	DCAB	
CCN1C[C@@H](C(=O)N(C)CC(=O)Nc2cc(C)ccn2)CC1=O	69570723	DOSKGWFVBJDPIX-LBPRGKRZSA-N	318.377	0.655	0	40	DCAB	
CCc1nc([C@H]2CCCN2C(=O)[C@H]2CCS(=O)(=O)C2)no1	72299276	ZDSKYNWEOITXLA-VHSXEESVSA-N	313.379	0.730	0	40	DCAB	
O=C(c1ccc[nH]1)N1CC[C@@H]2[C@@H](CCC(=O)N2CCCO)C1	72474333	TVBCPHCFBCFCAA-GXTWGEPZSA-N	305.378	0.850	0	40	DCAB	
CCc1nnc(CN2CCC[C@H](c3cc(C(N)=O)[nH]n3)C2)o1	76059569	LXJVTXCDOLQJQL-VIFPVBQESA-N	304.354	0.834	0	40	DCAB	
O=C(NCCNc1ncccn1)N[C@H]1c2ccccc2C[C@H]1O	84579417	GICJFOVGVPMUKG-KGLIPLIRSA-N	313.361	0.846	0	40	DCAB	
O=C(N[C@@H]1C[C@@H](CO)[C@H](O)C1)c1cnn(-c2ccccc2)n1	85468364	UTBHQPHOOOQLMH-MISXGVKJSA-N	302.334	0.129	0	40	DCAB	
CCN1CCN([C@H](C)CNC(=O)NCc2nncn2CC)CC1	89310130	HIEIWIAXTTYJPM-CYBMUJFWSA-N	323.445	0.123	0	40	DCAB	
Cn1cc(S(=O)(=O)NC[C@@](C)(O)c2ccsc2)cn1	95433173	RVHBQVIOPVOEOO-LLVKDONJSA-N	301.393	0.668	0	40	DCAB	
O=C(CCN1CCN(Cc2ccncc2)CC1)N1CCOCC1	95977223	ISUPZPYIQJHOBR-UHFFFAOYSA-N	318.421	0.448	0	40	DCAB	
Cc1ccc(N2CCO[C@H]3CN(Cc4cnn(C)c4)C[C@H]32)nn1	96054401	VCBOUDZRTLXNSS-CABCVRRESA-N	314.393	0.608	0	40	DCAB	
COc1ccc(C(=O)N2CC[C@H]3[C@H]2CCN3S(C)(=O)=O)cc1	96063964	DTZYKNMGBRBMED-KGLIPLIRSA-N	324.402	0.944	0	40	DCAB	
Cn1cccc1C(=O)N1CCn2cc(Cn3cncn3)nc2C1	96067995	LCVNJZGAHFQQEF-UHFFFAOYSA-N	311.349	0.517	0	40	DCAB	
CN1CCO[C@@H]2CN(C(=O)Cc3ccc4c(c3)OCO4)C[C@@H]2C1	96107951	FFFNYIIBUZIQRD-XJKSGUPXSA-N	318.373	0.747	0	40	DCAB	
O=C(N[C@H]1CN(CC2CC2)[C@@H]2CCCO[C@H]12)c1cnccn1	96186914	QEZLTJDCEUEEET-RRFJBIMHSA-N	302.378	0.848	0	40	DCAB	
C[C@H](CN(C)S(=O)(=O)Cc1ccc(F)cc1)c1nnn[nH]1	97097277	MDYGMSULNAPEMY-SECBINFHSA-N	313.358	0.904	0	40	DCAB	
CN(C)C(=O)[C@H]1CN(C(=O)Cc2ccc(F)cc2)CCN1C	257219684	DHRGBPJRLTZSPM-CQSZACIVSA-N	307.369	0.599	0	40	DCAB	
Cc1cc(-c2nccnc2C[C@H]2CCN(S(C)(=O)=O)C2)[nH]n1	257240086	HRZHFMLPHOEILJ-LLVKDONJSA-N	321.406	0.999	0	40	DCAB	
CN(C)[C@@H]1CN(C(=O)CCN2CCc3ccccc32)C[C@H]1O	257271281	MXRDAKIVIGDJKL-HZPDHXFCSA-N	303.406	0.573	0	40	DCAB	
Cn1nnnc1N1CCN(C(=O)c2ccc(Cl)cc2F)CC1	517389883	VBGUSLPCFBGGPT-UHFFFAOYSA-N	324.747	0.965	0	40	DCAB	
CC(C)c1nnc(NC(=S)N[C@@H]2C=CS(=O)(=O)C2)s1	575421442	ILJDMFYIKGKLFJ-SSDOTTSWSA-N	318.449	1.259	0	40	DCAB	
Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1	585402297	KAKNGDKLHAJTIS-UHFFFAOYSA-N	324.344	0.355	0	40	DCAB	
Cc1cnc(N(C)C2CN(c3ccc4nnc(C)n4n3)C2)nc1	585593546	UXPWKYKVSCWMCQ-UHFFFAOYSA-N	310.365	0.856	0	40	DCAB	
O=C(NC1CC1)[C@@H]1CN(c2ncnc3c2CCCC3)CCO1	1889065369	KNVDYSSOKOZGRK-AWEZNQCLSA-N	302.378	0.839	0	40	DCAB	
CC(=O)N1CCC(N2CC(Oc3ccnc(C(N)=O)c3)C2)CC1	1889104509	YUBRBHYAKUUBLY-UHFFFAOYSA-N	318.377	0.254	0	40	DCAB	
CSc1ncc(C)c(N2CCN(CCn3nccn3)CC2)n1	2086860236	GNGBRCUCRMZMJJ-UHFFFAOYSA-N	319.438	0.921	0	40	DCAB	
CCN=c1nc(N2CCN(CCn3cc(C)cn3)CC2)cc[nH]1	2086883000	QMQJRCZVZXACCP-UHFFFAOYSA-N	315.425	0.657	0	40	DCAB	
CCCn1nnnc1NC(=S)NC(=O)COc1ccccc1	569720	MVYJQAHAJGAULL-UHFFFAOYSA-N	320.378	0.975	0	40	DCAB	
COC(=O)Cn1ncc(N2C[C@H](C)O[C@@H](C)C2)c(Cl)c1=O	3167711	LVYYMEJFLYOROR-IUCAKERBSA-N	315.757	0.683	0	40	DCAB	
COCCN(CCOC)C(=O)CSc1nnc2ccccn12	3346121	YYVDVIXHFFLIIH-UHFFFAOYSA-N	324.406	0.943	0	40	DCAB	
COc1cc(-c2ccc(=O)n(CC(N)=O)n2)cc(OC)c1OC	5409349	MJTCXGMOFJFDTN-UHFFFAOYSA-N	319.317	0.421	0	40	DCAB	
NC(=O)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O	6096398	FCRRSTCOJQAZEG-NSHDSACASA-N	309.322	0.815	0	40	DCAB	
COc1ccc(OCC(=O)NCCn2ncccc2=O)cc1	11856320	SVFIJVCNUCAWMP-UHFFFAOYSA-N	303.318	0.447	0	40	DCAB	
Cc1cccc(N2CCN([C@@H]3CS(=O)(=O)C[C@H]3O)CC2)c1C	13727251	PQLDSTHIIRVRQT-HZPDHXFCSA-N	324.446	0.583	0	40	DCAB	
CCOC(=O)[C@]1(CC)N[C@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@@H]21	19500817	FNQXFFKVMKUUJD-XSUJLISDSA-N	320.345	0.867	0	40	DCAB	
OCCN1CCN(Cc2nc(Cc3cccc(F)c3)no2)CC1	20784348	HRVUVUONYZQBES-UHFFFAOYSA-N	320.368	0.909	0	40	DCAB	
COC(=O)c1ccccc1NC(=O)CSc1cn[nH]c(=O)n1	31773580	LFRICBKKWLHNOB-UHFFFAOYSA-N	320.330	0.682	0	40	DCAB	
C[C@H](NC(=O)NCCCN(C)S(C)(=O)=O)[C@@H]1CCCO1	41375227	OKZJDZDJIDLRKA-QWRGUYRKSA-N	307.416	0.135	0	40	DCAB	
CS(=O)(=O)c1ccc(CNC(=O)c2ccc(=O)[nH]c2)cc1	43070791	OXLIGQJMLVBJAC-UHFFFAOYSA-N	306.343	0.708	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc(-n2cncn2)cc1	44873613	VIAKLQOWKQKRTI-NSHDSACASA-N	306.347	0.184	0	40	DCAB	
CS(=O)(=O)N1CCN(c2ccc(NC(N)=S)cc2)CC1	45958077	NSNJTYQCWUEWNS-UHFFFAOYSA-N	314.436	0.424	0	40	DCAB	
C[C@@H](NC(=O)c1nccnc1N)c1ccc2c(c1)NC(=O)CO2	47511996	XDGYDVDPEXOHRS-MRVPVSSYSA-N	313.317	0.881	0	40	DCAB	
CCN1C(=O)C(C)(C)c2cc(S(=O)(=O)NCCO)ccc21	57280307	PYYZVESOXDROQM-UHFFFAOYSA-N	312.391	0.601	0	40	DCAB	
CN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)Cc1ccccc1	58312800	AXCKOQOGEQFUCO-GFCCVEGCSA-N	303.405	0.635	0	40	DCAB	
COCCOc1ccccc1C(=O)NC[C@@H]1CN(C)CCO1	58314700	NVTCLYSRVNDJDC-CYBMUJFWSA-N	308.378	0.772	0	40	DCAB	
COC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@@H](NC(C)=O)C1	58379836	BQPDNQKODHZRLM-OLZOCXBDSA-N	313.398	0.884	0	40	DCAB	
O=C(NCCCS(=O)(=O)c1ccccc1)c1ccc[nH]c1=O	71834702	IHVBEEJJLPHWOU-UHFFFAOYSA-N	320.370	0.969	0	40	DCAB	
Cc1ccccc1CC(=O)N1CCN([C@@H]2CCOC2=O)CC1	71851715	WRDRPFXVWWMPCK-OAHLLOKOSA-N	302.374	0.997	0	40	DCAB	
c1ncn(C[C@H]2CN(Cc3nc(-c4ccoc4)no3)CCO2)n1	71876621	OFHLKCJGDUZWFQ-GFCCVEGCSA-N	316.321	0.822	0	40	DCAB	
CN(C)C(=O)c1cnn2c([C@H]3CCCN3CC(N)=O)ccnc12	72379427	SORPUJNUOIYTTG-LLVKDONJSA-N	316.365	0.053	0	40	DCAB	
CCN(C[C@@H]1CN(Cc2nccn2C)CCO1)c1cccnn1	84774689	NSWPNBJYGSNQHY-AWEZNQCLSA-N	316.409	0.937	0	40	DCAB	
Cc1cccc2nc(CNC(=O)[C@H]3CN(C)CCO3)n(C)c12	95429879	WVGGEZIDPQGUTH-CYBMUJFWSA-N	302.378	0.829	0	40	DCAB	
NC(=O)[C@@H]1CCC[C@H]1NS(=O)(=O)c1cccc(F)c1F	96428528	QCKFYONHOTZIEV-VXNVDRBHSA-N	304.318	0.897	0	40	DCAB	
O=C(O)Cn1nc2ccc(-c3nc(C4CC4)no3)cn2c1=O	96530629	BCVKIZOTDFIBMK-UHFFFAOYSA-N	301.262	0.508	0	40	DCAB	
Cn1cc(C(=O)NCc2ccccc2CN2CC[C@@H](O)C2)cn1	97081781	DERMMDJLRFBIRI-MRXNPFEDSA-N	314.389	0.917	0	40	DCAB	
O=C(c1ccccc1)c1nccn1C[C@H](O)CN1CCOCC1	97114088	NZTRSNKPUQDQRS-OAHLLOKOSA-N	315.373	0.807	0	40	DCAB	
NCCNC(=O)c1nc(-c2ccc(N3CCCC3)nc2)no1	98086534	XXKBRSIXWVYXKI-UHFFFAOYSA-N	302.338	0.420	0	40	DCAB	
COC(=O)C1=NN(N=O)[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)[C@@H]12	101019893	UZPWBSVAGQUZSZ-ONGXEEELSA-N	316.273	0.379	0	40	DCAB	
Cc1noc(C)c1CN1CCN(CCCS(C)(=O)=O)CC1	103141625	ONSLXBRXDBNEHS-UHFFFAOYSA-N	315.439	0.844	0	40	DCAB	
CS(=O)(=O)N1CCO[C@H]2CCN(C(=O)c3ccoc3)C[C@@H]21	108534190	VITZQHMVHYKTQR-RYUDHWBXSA-N	314.363	0.155	0	40	DCAB	
O=C(CN1CCCC1=O)N[C@H]1CCCN(c2ccccn2)C1	129998495	FJUNQDHZIJZCBU-ZDUSSCGKSA-N	302.378	0.789	0	40	DCAB	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	250654793	NMZMQXTUEKXQKN-PGIFWFAZSA-N	324.336	0.516	0	40	DCAB	
C[C@]1(C(N)=O)CN(Cc2ccc(OCC(=O)O)cc2)CCO1	257203235	APDXNBBAZUFNOG-OAHLLOKOSA-N	308.334	0.226	0	40	DCAB	
Cc1cnn(CC(=O)N2CCO[C@H](CCc3ccncn3)C2)c1	257207168	BGQDMLPWOKKROL-OAHLLOKOSA-N	315.377	0.842	0	40	DCAB	
Cc1nccc([C@@H]2CN(C(=O)C(C)(C)n3cncn3)CCO2)n1	257244661	IMGRARITMOIWSE-ZDUSSCGKSA-N	316.365	0.712	0	40	DCAB	
CCc1noc(CCC(=O)N2CC[C@H](O)[C@]3(CCCO3)C2)n1	257285976	PJPPZDMWCBFBFK-NHYWBVRUSA-N	309.366	0.707	0	40	DCAB	
CN(C)S(=O)(=O)CCN1CCN(Cc2ccccn2)CC1	285921451	IBDLQEYARCYRHM-UHFFFAOYSA-N	312.439	0.091	0	40	DCAB	
O=C1NC(=O)C2(CCN(c3ccc(C(F)(F)F)nn3)CC2)N1	347915720	GUOSTNLDJYOYFK-UHFFFAOYSA-N	315.255	0.674	0	40	DCAB	
CC(C)CN1CC2(C1)CN(C(=O)C(C)C)C[C@@H]1C[C@@H](O)CN12	514289181	JAJUIJSWGBBBDE-LSDHHAIUSA-N	309.454	0.630	0	40	DCAB	biogenic,in-vitro
Cc1cccc2c1OC[C@H](NC(=O)CCn1ncn(C)c1=O)C2	570419954	YMIRRWQWXYMQNN-CYBMUJFWSA-N	316.361	0.400	0	40	DCAB	
C[C@H](Oc1ccccc1)C(=O)N1CC(N2C(=O)[C@H]3C[C@H]3C2=O)C1	585387460	RQKRIMYJUXCZKU-LEWSCRJBSA-N	314.341	0.670	0	40	DCAB	
COC(=O)c1cc(S(=O)(=O)NCc2ccc(C)cc2)n[nH]1	1365014278	BNBFEZKEOFCBDU-UHFFFAOYSA-N	309.347	0.983	0	40	DCAB	
COCCN1CC2(CCC1=O)CCN(C(=O)C1CC(O)C1)CC2	1565545403	HPWHIRWAQOANSD-UHFFFAOYSA-N	324.421	0.635	0	40	DCAB	
CN([C@H]1CCCN(c2ncnc3[nH]ccc23)C1)S(C)(=O)=O	1888853326	DLDDNKLHHGLJAN-JTQLQIEISA-N	309.395	0.818	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc(S[C@@H]2CCOC2=O)nc1	22224796	URUVZAAQGVISDB-SECBINFHSA-N	302.377	0.740	0	40	DCAB	
OC[C@@H]1O[C@H](Nc2cccc3ccccc23)[C@@H](O)[C@H](O)[C@@H]1O	3878471	JRKZPBBOEFJXRA-OTJKEOIZSA-N	305.330	0.052	0	40	DCAB	
C[C@H]1CN(CCNC(=O)NCCNc2ccccn2)C[C@H](C)O1	47500802	ZSHFACDTXRQOKJ-KBPBESRZSA-N	321.425	0.902	0	40	DCAB	
C[C@@]1(c2cccs2)NC(=O)N(CC(=O)N2CCOCC2)C1=O	53863114	KTBDKPGEVLIDSB-AWEZNQCLSA-N	323.374	0.374	0	40	DCAB	
C[C@@H](C(=O)NC1CCCC1)N1CCN(CC(=O)NC2CC2)CC1	23256967	PRWQGWALDUCINE-ZDUSSCGKSA-N	322.453	0.330	0	40	DCAB	
COC(=O)[C@H]1C2[C@@H]3[C@@H]4C([C@H]1C(=O)OC)[C@@H]1C4C3(C(=O)OC)[C@H]21	104281484	PCKYFRAOTBBMKI-NTPZMISISA-N	306.314	0.106	0	40	DCAB	
CC(=O)N[C@@H]1CCCN([C@H](C)C(=O)Nc2c(C)nn(C)c2C)C1	106108217	LKTGNCZAZKXPQM-TZMCWYRMSA-N	321.425	0.964	0	40	DCAB	
CCCn1nnnc1CN1CCC[C@@H](C(=O)NCC2CC2)C1	44950537	ZZLVNEZOIDVZTP-CYBMUJFWSA-N	306.414	0.821	0	40	DCAB	
Cc1nc(-n2cccc2)sc1C(=O)NCC(=O)NCC(=O)O	36358924	DEAFGIRZAXXGRC-UHFFFAOYSA-N	322.346	0.173	0	40	DCAB	
OCCN1CCN(C[C@H](O)COc2ccccc2Cl)CC1	22030881	VWWZTVDPQXPLIY-ZDUSSCGKSA-N	314.813	0.690	0	40	DCAB	
COc1cc(C(=O)OCC(=O)NC(N)=O)cc(OC)c1OC	3400230	HHHHOYTTYYFSAA-UHFFFAOYSA-N	312.278	0.064	0	40	DCAB	
C[C@@H](CN1CCOCC1)NC(=O)Cc1cn2ccsc2n1	65440427	PIDMBFSEXQKCQU-NSHDSACASA-N	308.407	0.775	0	40	DCAB	
CCNC(=O)NC(=O)CN1C(=O)[C@@H](C)N(c2ccccc2)C1=O	14170614	QTCGCUIWXNVEMZ-SNVBAGLBSA-N	318.333	0.689	0	40	DCAB	
COc1ccc(NC(=O)[C@@H](C)N2CCNC(=O)C2)cc1OC	14930448	JNZHLVGWDCSHHO-SNVBAGLBSA-N	307.350	0.463	0	40	DCAB	
O=S(=O)(CCNc1cncc(Cl)n1)N1CCSCC1	70038049	KSQYLCMUHPCUOQ-UHFFFAOYSA-N	322.843	0.921	0	40	DCAB	
CC(C)c1noc(CN2CCN(C(=O)Cn3cncn3)CC2)n1	71839641	XNZAZXYDKPLEIF-UHFFFAOYSA-N	319.369	0.129	0	40	DCAB	
CCCS(=O)(=O)[C@H](C)C(=O)N1CCC[C@@H](n2cncn2)C1	75602592	RYYVRCPRLRHDOT-VXGBXAGGSA-N	314.411	0.655	0	40	DCAB	
Cc1nc2c(c(C(=O)NC(C)C)n1)CN(S(C)(=O)=O)CC2	306124305	BMJCOBZDKGJKCR-UHFFFAOYSA-N	312.395	0.241	0	40	DCAB	
CCC(=O)Nc1cc(S(=O)(=O)NCCCO)ccc1OC	408699671	YMCPELRFGCSIPQ-UHFFFAOYSA-N	316.379	0.704	0	40	DCAB	
O=C(O)[C@H](Cc1c[nH]c2ncccc12)NS(=O)(=O)C1CC1	548525119	OGPWUPGIELYCQS-NSHDSACASA-N	309.347	0.640	0	40	DCAB	
CN(C)C(=O)CN1CCC[C@H]1c1cccc(CCC(N)=O)n1	72360501	JBHMDAKBPVWFNV-AWEZNQCLSA-N	304.394	0.725	0	40	DCAB	
CS(=O)(=O)N1CCO[C@@H]2CN(C(=O)C3=CCCC3)C[C@@H]2C1	96108037	ZUULQRDAEOTCRQ-CHWSQXEVSA-N	314.407	0.216	0	40	DCAB	
CN(C)C[C@@H]1CO[C@]2(COCCN(Cc3cnn(C)c3)C2)C1	96051928	LJURODQWSGUGTF-GDBMZVCRSA-N	308.426	0.589	0	40	DCAB	
C[C@H](C(=O)N[C@@H]1CCC[C@H]1O)N1C(=O)[C@H]2CCCC[C@@H]2C1=O	331799359	LPZVQXVORJMEER-KSSYENDESA-N	308.378	0.580	0	40	DCAB	
CN(C)CCN1C(=O)CC[C@@H]2[C@H]1CCN2S(=O)(=O)C1CC1	96056484	IGPFACLXGFEIFZ-CHWSQXEVSA-N	315.439	0.106	0	40	DCAB	
CC(=O)N1CC2(CCN(CC(=O)N(C)C)CC2)C[C@]1(C)CO	257203592	AQUFIASYLZDJAW-OAHLLOKOSA-N	311.426	0.160	0	40	DCAB	
CC(=O)N1CCN([C@@H]2CC[C@@H](N(C)C(=O)CC3CC3)[C@H]2O)CC1	257253726	KAAKMKVGUXXPEJ-BFYDXBDKSA-N	323.437	0.301	0	40	DCAB	
CC(=O)N(C)[C@@H]1CC[C@@H](C(=O)N2CCN(C(C)C)CC2)[C@@H]1O	585281068	SHWFGONBANDCFI-KFWWJZLASA-N	311.426	0.157	0	40	DCAB	
Cn1ncc2c(N3CCC[C@@H](NC(=O)C4CC4)C3)ncnc21	1058097185	OSLUGEZIWOHRKE-LLVKDONJSA-N	300.366	0.858	0	40	DCAB	
COCCCN(C)CCNC(=O)C1(C(=O)NC2CC2)CCC1	72295864	OJGABVNMWOCXIP-UHFFFAOYSA-N	311.426	0.520	0	40	DCAB	
COc1cc(C(=O)NCC2CC2)cc(OC)c1OCC(N)=O	39551878	QFCPNTVRFBNKGD-UHFFFAOYSA-N	308.334	0.708	0	40	DCAB	
COCC(=O)N1CCN(C(=O)c2cc3n(n2)CCCC3)CC1	225601114	TUBMBDHHDVCASO-UHFFFAOYSA-N	306.366	0.150	0	40	DCAB	
O=C([C@H]1[C@H]2COC[C@H]21)N1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccco1	1565550620	CPTPGXSOTWJWEH-XCYDRWPUSA-N	316.357	0.987	0	40	DCAB	
CCCNC(=O)c1n[nH]c2c1C[C@@H](CNC(=O)C1(F)CC1)OC2	2055756554	WYJRURBGDSZVHC-VIFPVBQESA-N	324.356	0.609	0	40	DCAB	
CS(=O)(=O)CCCNC(=O)c1ccnc(-n2ccnc2)c1	50173048	FJAXWQVTKNBHDP-UHFFFAOYSA-N	308.363	0.432	0	40	DCAB	
COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1NC(=O)CN1CCCNC1=O	101178320	JONGAZJFVXQMFX-DJIHRAIXSA-N	309.366	0.106	0	40	DCAB	
CN1[C@@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H](O)C2	2112569	WTQYWNWRJNXDEG-LEOABGAYSA-N	305.374	0.902	0	40	DCAB	world
O=C(O)C[C@@H](C(=O)OCC(F)(F)C(F)F)N1CCOCC1	2254176	JXSUWGOMISWMHI-ZETCQYMHSA-N	317.235	0.606	0	40	DCAB	
COc1ccc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1	3155080	UXCLDPXDMGLFQG-UHFFFAOYSA-N	311.319	0.181	0	40	DCAB	
COC(=O)[C@]1(C)N[C@H](c2ccc(F)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21	4489284	STPRPDBQGGFLRO-PVTKRXDGSA-N	320.320	0.633	0	40	DCAB	
O=C(O[C@H]([C@@H]1COCO1)[C@H](O)[C@@H]1COCO1)c1ccccc1	5181800	BZJKHQVJQACHLA-IGQOVBAYSA-N	310.302	0.319	0	40	DCAB	
CN(C)S(=O)(=O)c1cccc(CSc2nnnn2C)c1	7737176	TUUGQFRNBXGUGU-UHFFFAOYSA-N	313.408	0.753	0	40	DCAB	
COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@@]4(O)[C@@H](C2)N(C)CC[C@]314	14447049	YPZPXTZKBNWUTF-QMVVXIJUSA-N	315.369	0.616	0	40	DCAB	
CN1CCN(C(=S)NC(=O)c2nn(C)cc2Cl)CC1	19840217	PLCZRJPTXRWXBJ-UHFFFAOYSA-N	301.803	0.336	0	40	DCAB	
CSc1nc2n(n1)[C@H](c1cc(C)nn1C)C(C(N)=O)=C(C)N2	20606609	DACTZAXGBHLWOR-SNVBAGLBSA-N	319.394	0.816	0	40	DCAB	
Cc1ccc(C(=O)N[C@@H](C(=O)/N=c2\[nH]cn[nH]2)C(C)C)cc1	23142738	HSSUYLNRPHDJOQ-GFCCVEGCSA-N	301.350	0.928	0	40	DCAB	
Cc1c(Br)c(C(=O)N2CCN(C)CC2)nn1C	32611308	YKVJHWVFFYXJHY-UHFFFAOYSA-N	301.188	0.879	0	40	DCAB	
Cc1ccc(N2C(=O)C[C@@H](N3CCC[C@H](C(N)=O)C3)C2=O)cc1	36038045	RDWXBOXVQALVDI-GXTWGEPZSA-N	315.373	0.824	0	40	DCAB	
COc1cccc(S(=O)(=O)NC[C@@H]2CCS(=O)(=O)C2)c1	44456966	FPHGAPBCAQCSSZ-JTQLQIEISA-N	319.404	0.408	0	40	DCAB	
C[C@H]1CCC[C@@H](C)N1C(=O)CS(=O)(=O)c1nncn1C	44947145	DYEFBKRZYBWOHB-AOOOYVTPSA-N	300.384	0.378	0	40	DCAB	
CNC(=O)N1CCN(S(=O)(=O)N2CCCCCC2)CC1	48645431	SHBUKCPRRJOXNQ-UHFFFAOYSA-N	304.416	0.064	0	40	DCAB	
NC(=O)[C@H]1CN(C(=O)/C=C/c2ccc3c(c2)OCCO3)CCO1	50859110	KNJGJRFYIXHABI-KWEXDPCDSA-N	318.329	0.184	0	40	DCAB	
O=C(Cc1ccc(-n2cnnn2)cc1)N1CCO[C@H]2CCC[C@@H]21	53385130	ITRUYJZCQLTRQY-GJZGRUSLSA-N	313.361	0.985	0	40	DCAB	
CN1CCN(c2cc(CNC(=O)Cn3cccn3)ccn2)CC1	61632751	JWTOVBAFHXPWND-UHFFFAOYSA-N	314.393	0.346	0	40	DCAB	
O=C(CN1CCCC1=O)N1CCCN(c2nccs2)CC1	64473506	JLHKQYGODYLOIV-UHFFFAOYSA-N	308.407	0.804	0	40	DCAB	
NC(=O)Cn1cc(NC(=O)N[C@H]2CCN3CCCC[C@H]23)cn1	65427684	YSNUXGSBMGIHDI-NWDGAFQWSA-N	306.370	0.117	0	40	DCAB	
CCN(C(=O)c1ccc2c(c1)OCCCO2)[C@@H]1CC(=O)NC1=O	65607650	IBGNVSJTVLTCGZ-LLVKDONJSA-N	318.329	0.725	0	40	DCAB	
COCCc1noc(CN2CCO[C@H](Cn3cc(C)cn3)C2)n1	69436242	MGMNLQJNNIHCST-ZDUSSCGKSA-N	321.381	0.664	0	40	DCAB	
CCCCCS(=O)(=O)N1CCN(S(=O)(=O)CC)CC1	69814694	YGHVIDGFDYGPFJ-UHFFFAOYSA-N	312.457	0.474	0	40	DCAB	
Cc1nc2n(n1)C[C@H](NC[C@H](O)COCc1ccco1)CC2	69951248	ZREBTPPLAOAMMA-OLZOCXBDSA-N	306.366	0.662	0	40	DCAB	
C[C@H]1C[C@@H]1C(=O)N1CCN(C(=O)CCCn2ccnc2)CC1	72297614	JMBMPNDOLWELNT-KBPBESRZSA-N	304.394	0.990	0	40	DCAB	
Cn1nc2c(cc1=O)CN(Cc1nc(-c3ccccn3)no1)CC2	76064803	RAKWPYDVJOTNKO-UHFFFAOYSA-N	324.344	0.784	0	40	DCAB	
CCc1nnsc1C(=O)N1CCN([C@@H]2CCC[C@@H]2O)CC1	78788530	UYISQXSDHSCOKT-NEPJUHHUSA-N	310.423	0.772	0	40	DCAB	
COC[C@@H](O)CN1CC[C@@H](N(C)Cc2noc(C3CC3)n2)C1	95402649	XIISANZGPUGSJR-OLZOCXBDSA-N	310.398	0.460	0	40	DCAB	
CN1CCN(c2ccc3ccc(C(=O)NCCO)cn23)CC1	96038365	JAIVBHLNUQWZFK-UHFFFAOYSA-N	302.378	0.413	0	40	DCAB	
CS(=O)(=O)NC[C@H]1OC[C@H]2CN(Cc3ccoc3)CC[C@@H]12	96065615	HEJADAYQXZLRFU-MGPQQGTHSA-N	314.407	0.666	0	40	DCAB	
CN(C)CCO[C@@H]1CC[C@H]2[C@H]1OCCN2S(=O)(=O)C1CC1	96065761	MXWCBMXWGCXHTP-BFHYXJOUSA-N	318.439	0.289	0	40	DCAB	
CNC(=O)[C@H]1C[C@@H]2CN(C(=O)Cc3ccccc3)C[C@@H]2N1C	96182511	AGCLHMQMFPXQQI-KFWWJZLASA-N	301.390	0.506	0	40	DCAB	
CNC(=O)Cn1nc(-c2ccc(OC)cc2)c(OC)cc1=O	96183166	SIPMWYOLUGIOHJ-UHFFFAOYSA-N	303.318	0.674	0	40	DCAB	
COC[C@H]1C(=O)NCC12CCN(C(=O)c1c(C)noc1C)CC2	96208194	MJWKFAASHSQHKT-LBPRGKRZSA-N	321.377	0.906	0	40	DCAB	
Cc1cnc(C(=O)N2CC[C@]3(C[C@@H]3C(=O)NC3CC3)C2)cn1	96227606	JMCHXQUDXPOXCL-WBMJQRKESA-N	300.362	0.916	0	40	DCAB	
Cn1nc(C2CCN(S(C)(=O)=O)CC2)n(C2CC2)c1=O	207957176	QQLAKTOGNUABMV-UHFFFAOYSA-N	300.384	0.056	0	40	DCAB	
Cc1oncc1C(=O)N1CC(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)C1	217734326	BSSCFSJFUBFADH-TXEJJXNPSA-N	315.329	0.759	0	40	DCAB	
CCS(=O)(=O)N1CC[C@@H](Oc2cncc(N(C)C)n2)C1	225407322	PRJGNKHRWVBAMO-SNVBAGLBSA-N	300.384	0.345	0	40	DCAB	
CCCNC(=O)CN(c1ccccc1OC)S(C)(=O)=O	240633790	AENRPGTXDGZRSI-UHFFFAOYSA-N	300.380	0.987	0	40	DCAB	
O=C(N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1O)c1ncc[nH]1	257204091	ATAAYYRAJUHYSN-NDBYEHHHSA-N	321.308	0.220	0	40	DCAB	
Cc1n[nH]c(C)c1CC(=O)N1CCO[C@H](c2nccnc2N)C1	257263281	LPCMOUVIQAJVJS-LBPRGKRZSA-N	316.365	0.541	0	40	DCAB	
CNc1cncc([C@@H]2CCCN2S(=O)(=O)N2CCCC2)n1	257278826	ODUTZGBZHNLDKM-LBPRGKRZSA-N	311.411	0.996	0	40	DCAB	
O=C(c1c[nH]cn1)N1C[C@@H]2OCC(=O)N(c3ccccc3)[C@H]2C1	257338190	YWJBLVHFGJHYOP-KBPBESRZSA-N	312.329	0.666	0	40	DCAB	
O=C(CCn1cncn1)NCCOc1ccc(C(=O)O)cc1	539685873	OUOUIDMSNYVCRB-UHFFFAOYSA-N	304.306	0.562	0	40	DCAB	
NC(=O)C1(NC(=O)c2ccc(-n3ccnn3)cc2)CCOCC1	584908273	MHHFIYCTXRHZSA-UHFFFAOYSA-N	315.333	0.032	0	40	DCAB	
Cc1cc(O)c(-c2ccc3c(O)nc(=O)n(C)c3n2)c(=O)o1	1547138310	HCJJFOCOCJXHLN-UHFFFAOYSA-N	301.258	0.668	0	40	DCAB	biogenic
CCCN(C(=O)c1ccnn1CCC)[C@@H]1COC[C@@H](O)[C@H]1O	1615106909	ISPDSOYJDWTILQ-MCIONIFRSA-N	311.382	0.266	0	40	DCAB	
CN(C)c1ccnc(N2CCN(c3ccn4nccc4n3)CC2)n1	1889134508	ZWLSMGILXVMLJK-UHFFFAOYSA-N	324.392	0.912	0	40	DCAB	
CCN1C[C@@]2(CC1=O)CN(C(C)=O)CCN(C(=O)C(C)C)C2	2055796062	RCZNPTSDAKFKBR-INIZCTEOSA-N	309.410	0.572	0	40	DCAB	
COc1ccccc1[C@H](O)CNC(=O)N[C@H](C)c1nncn1C	46962898	HFBDFJDUPSIRHJ-ZYHUDNBSSA-N	319.365	0.918	0	40	DCAB	
Cn1c(=O)c2sccc2n(CC(=O)NCc2ccco2)c1=O	6679463	WQAXQCNDEPPEAK-UHFFFAOYSA-N	319.342	0.671	0	40	DCAB	
Cc1nn(C)c2ncc(C(=O)N[C@@H]3CCS(=O)(=O)C3)cc12	55383320	UOOGCLCHHNROQI-SNVBAGLBSA-N	308.363	0.194	0	40	DCAB	
CCOC(=O)/C(C(N)=S)=C1\NN=C([C@H](O)c2ccccc2)O1	100955232	KNTSJNFQWBXKAS-QSARLWQPSA-N	321.358	0.714	0	40	DCAB	
CNC(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2CN)cc1	44556760	USHSHJGYLFTNDR-LBPRGKRZSA-N	311.407	0.548	0	40	DCAB	
CC(=O)N[C@H](C)C(=O)NCC1(N2CCOCC2)CCCCC1	36309770	BOEVKAIPBACNRS-CYBMUJFWSA-N	311.426	0.662	0	40	DCAB	
Cn1cc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cn1	12848257	MQPNCROEKRHCHE-UHFFFAOYSA-N	317.301	0.622	0	40	DCAB	
Cn1cc(S(=O)(=O)N2CCN(Cc3ccncc3)CC2)cn1	46033887	TWNACCJYYGVCIG-UHFFFAOYSA-N	321.406	0.322	0	40	DCAB	
COC(=O)C[C@@H](NC(=O)Cn1cnnn1)c1ccc(F)cc1	59959564	GIAHVLAVOGGDQV-LLVKDONJSA-N	307.285	0.233	0	40	DCAB	
CC(C)c1cnc(S(=O)(=O)Cc2nnnn2C2CC2)n1C	83029112	KPMLKYFFBQVJBG-UHFFFAOYSA-N	310.383	0.839	0	40	DCAB	
CCOc1ccccc1NC(=O)CN1CCN(CCO)CC1	19855074	BYKBSKFUSISOOK-UHFFFAOYSA-N	307.394	0.634	0	40	DCAB	
Cc1ncc2c(n1)CN([C@H](C)C(=O)NC[C@@H]1CCCO1)CC2	69490420	STPNDZCFACHWCD-RISCZKNCSA-N	304.394	0.827	0	40	DCAB	
O=C(CN1CCC[C@H]1Cn1cncn1)NCc1ccccn1	69621002	DFZLROHBNJSYOT-AWEZNQCLSA-N	300.366	0.454	0	40	DCAB	
CC[C@@H]1CN(CC(=O)Nc2nncs2)CCN1CCOC	69841414	SBFKIUQTPDHSHU-LLVKDONJSA-N	313.427	0.519	0	40	DCAB	
C[C@@H](O)CN1CCN(C[C@H](O)c2ccc(F)c(F)c2)CC1	75132666	RIWIPHOBLFLESQ-ABAIWWIYSA-N	300.349	0.997	0	40	DCAB	
Cc1n[nH]c([C@H]2CN(C(=O)COc3cc(C)on3)CCO2)n1	76045146	KREUVNAFUQNCSG-SNVBAGLBSA-N	307.310	0.388	0	40	DCAB	
COC(=O)CNC(=O)c1c(-n2cnnn2)sc2c1CCC2	36354463	WMDAWLZRBUQIRF-UHFFFAOYSA-N	307.335	0.115	0	40	DCAB	
CN(CCN1CCCC1=O)S(=O)(=O)c1cncc(F)c1	522162239	TZULYLIBTGYOKG-UHFFFAOYSA-N	301.343	0.464	0	40	DCAB	
C[C@H]1CCCN(C(=O)CN2CCC(n3cnnc3O)CC2)C1	565637359	SJHKUOSNICWLOF-LBPRGKRZSA-N	307.398	0.879	0	40	DCAB	
Cc1cc(C(=O)CN2CCc3nn(C)c(=O)cc3C2)c(C)[nH]1	78619634	AOKZCSVLUNRUNH-UHFFFAOYSA-N	300.362	0.966	0	40	DCAB	
NS(=O)(=O)c1ccc(N2CCC[C@@H](F)C2)c(C(=O)O)c1	567616844	QMRYOFRTRDXXCA-MRVPVSSYSA-N	302.327	0.971	0	40	DCAB	
CCN1CCC[C@](O)(CN2CCN(c3cnccn3)CC2)C1	46087863	QWYCQIMYMCWPTJ-MRXNPFEDSA-N	305.426	0.445	0	40	DCAB	
CN(C)C(=O)COC[C@H]1CN(CC2CC2)Cc2ccnn2C1	96189074	ROSRWAMGRJOOPK-AWEZNQCLSA-N	306.410	0.830	0	40	DCAB	
O=C(c1ccc[nH]1)N1C[C@@H]2OCCN(C[C@H]3CCCO3)[C@@H]2C1	96246480	JUCYJJQSSZUCPQ-YUELXQCFSA-N	305.378	0.719	0	40	DCAB	
CCNS(=O)(=O)[C@H]1CCN(Cc2cn(C)nc2CC)C1	97235532	QMUDJHCFAJEVLJ-LBPRGKRZSA-N	300.428	0.496	0	40	DCAB	
CCS(=O)(=O)N1CCC2(CN(C(=O)c3cscn3)C2)C1	96070723	XANKBOQBMWTGIH-UHFFFAOYSA-N	315.420	0.641	0	40	DCAB	
CNS(=O)(=O)CC(=O)N[C@@H](C)Cc1c(F)cccc1F	95409328	BPOUMLJWAIAHMI-QMMMGPOBSA-N	306.334	0.561	0	40	DCAB	
CN(C)C[C@H]1CO[C@]2(CCCN(C(=O)c3ccn(C)n3)C2)C1	96075482	NGTAPJXIUFBEOZ-XJKSGUPXSA-N	306.410	0.993	0	40	DCAB	
CC(C)(C(=O)N[C@@H]1CCC[C@@H](N2CCCC2)[C@@H]1O)n1cncn1	257321668	WCROUCHEBDPYLS-MGPQQGTHSA-N	321.425	0.507	0	40	DCAB	
CN(C)S(=O)(=O)N1CCC[C@H](c2ccc3cn[nH]c3n2)C1	257285252	PGHMURKXZZTIRU-NSHDSACASA-N	309.395	0.944	0	40	DCAB	
CN1C(=O)CC[C@H]1C(=O)Nc1nc(-c2cnn(C)c2)ns1	900796951	CDLGBUAXGQVNHQ-QMMMGPOBSA-N	306.351	0.498	0	40	DCAB	
COCCNC(=O)c1cn2c(n1)[C@H](C)N(C(=O)[C@H]1C[C@H]1C)CC2	585096189	AQUMPRSLRHWMIM-WOPDTQHZSA-N	320.393	0.819	0	40	DCAB	
Cn1cnc2c(N3C[C@H]4CN(C(=O)C5CC5)C[C@H]4C3)ncnc21	1065950557	OJZQMDQMOZJIEX-TXEJJXNPSA-N	312.377	0.668	0	40	DCAB	
C[C@H](OC[C@H]1CCCO1)C(=O)Nc1ccn([C@H]2CCNC2)n1	547691696	NGPUPIFZLISNFK-RWMBFGLXSA-N	308.382	0.940	0	40	DCAB	
Cc1noc(C)c1CCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1	40467446	LQCDBVAPTBBRQH-LLVKDONJSA-N	300.380	0.870	0	40	DCAB	
NC(=O)[C@H]1CC(C(=O)N2CCOCC2)=NN1c1ccc(F)cc1	40493759	PIEDGVOEPOBSCZ-CYBMUJFWSA-N	320.324	0.105	0	40	DCAB	
NC(=O)c1ccc(NC(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)O)cc1	17031030	HUZGLMDYNJJDJB-USZNOCQGSA-N	304.302	0.602	0	40	DCAB	
O=C(CCN1C(=O)c2ccccc2C1=O)OCn1cncn1	4402355	MBOZBAICPQAFSV-UHFFFAOYSA-N	300.274	0.465	0	40	DCAB	
CC(C)NC(=O)[C@@H]1CCc2c(C(=O)NCCCCO)ncn2C1	2055717941	KPEVYWWTKJLIQY-GFCCVEGCSA-N	322.409	0.472	0	40	DCAB	
CCOCC(=O)N1CCCN(c2ccc3nncn3n2)CC1	1775968062	MKLMBJJSKPAJFW-UHFFFAOYSA-N	304.354	0.200	0	40	DCAB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2NC(=O)NC2=O)cc1	2699278	QSFKZQNADNMALI-JTQLQIEISA-N	305.290	0.400	0	40	DCAB	
CC(C)C[C@H](CNC(=O)c1ccc[n+]([O-])c1)N1CCOCC1	22970150	CPDIWUCIHQGDKB-OAHLLOKOSA-N	307.394	0.797	0	40	DCAB	
c1csc(Cn2nnnc2Sc2ccc3nnnn3n2)c1	54448851	RLZJTTMQYXIQFI-UHFFFAOYSA-N	317.363	0.767	0	40	DCAB	
C[C@@H]1C[C@@H]1C(=O)N1CCN([C@H](C)C(=O)N2CCOCC2)CC1	106870886	XKPOWSITRBQZQU-MCIONIFRSA-N	309.410	0.034	0	40	DCAB	
C[C@H](Nc1cccc(CN2CCOC2=O)c1)C(=O)NC(N)=O	56160932	MNHXIWUXQDZCQY-VIFPVBQESA-N	306.322	0.634	0	40	DCAB	
CCS(=O)(=O)NCCNc1nnnn1-c1ccc(C)cc1	72230304	ADPQUJIPDOOHBL-UHFFFAOYSA-N	310.383	0.322	0	40	DCAB	
CC(=O)N1CCN(C(=O)[C@H](C)Nc2ccc3c(c2)OCO3)CC1	57923280	GSZXNVAXZXUZAU-NSHDSACASA-N	319.361	0.906	0	40	DCAB	
COc1ccc(C(=O)NCCN2CCCS2(=O)=O)c(O)c1	58216621	VNFZAOKQJYXKME-UHFFFAOYSA-N	314.363	0.166	0	40	DCAB	
COc1cc(C)c(S(=O)(=O)NCCNC(C)=O)c(C)c1	44915134	MVEACLQRHYBQDW-UHFFFAOYSA-N	300.380	0.726	0	40	DCAB	
C[C@H]1CN(CCNC(=O)N(C)Cc2cnn(C)c2)C[C@H](C)O1	44967783	NIJKEKNTYVIJAA-STQMWFEESA-N	309.414	0.671	0	40	DCAB	
CC(C)N(C)C(=O)CC1CCN(C(=O)Cn2cnnn2)CC1	48254124	HPXCTIWSDWQCDB-UHFFFAOYSA-N	308.386	0.169	0	40	DCAB	
O=C1C[C@@H](N2CCN(CCO)CC2)C(=O)N1c1ccccc1F	101274568	ZLSBAAUQXIRYQP-CQSZACIVSA-N	321.352	0.068	0	40	DCAB	
C[C@@H]1CN(C(=O)C2=NN(c3ccccc3)[C@H](C(N)=O)C2)CCO1	29442345	XPVSIAJASCGKQU-RISCZKNCSA-N	316.361	0.354	0	40	DCAB	
O=C(COc1nncc2ccccc12)N[C@@H]1CCS(=O)(=O)C1	3349849	IJLMSLGIEXKCDK-LLVKDONJSA-N	321.358	0.312	0	40	DCAB	
O=C(NCc1cccnc1N1CCOCC1)NC[C@H]1CCOC1	48956340	UYWFWVCGOFZRBB-CYBMUJFWSA-N	320.393	0.754	0	40	DCAB	
O=C(CN1CCCNC1=O)Nc1cc(C(F)(F)F)c[nH]c1=O	65529424	HRTRHRNWUXCYOY-UHFFFAOYSA-N	318.255	0.748	0	40	DCAB	
Cc1n[nH]c(C)c1NC(=O)CN1CCN(C(=O)[C@H]2C[C@@H]2C)CC1	96441465	SEMLPPBECDWGQT-GWCFXTLKSA-N	319.409	0.765	0	40	DCAB	
COC(=O)CNC(=O)[C@H]1CSCN1C(=O)OC(C)(C)C	69438490	BGLRAIOYOKTCQS-MRVPVSSYSA-N	304.368	0.586	0	40	DCAB	
CC(C)C(=O)N[C@H]1CCCN(C(=O)C(=O)Nc2nccs2)C1	71892349	JUCLZAIFXGMWBI-JTQLQIEISA-N	324.406	0.845	0	40	DCAB	
CCC(CC)c1nnc(NC(=O)C[C@@H]2NC(=O)NC2=O)s1	97915162	DENBMTXHQOHYBS-ZETCQYMHSA-N	311.367	0.978	0	40	DCAB	
NS(=O)(=O)c1ccc(CNC(=O)CC2(O)CCCC2)cc1	95962866	DTVJKBWZYXNYBA-UHFFFAOYSA-N	312.391	0.645	0	40	DCAB	
CC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)C[C@H]1N1CCOCC1	89662488	XUAROYMBWWDSCZ-WDEREUQCSA-N	320.411	0.009	0	40	DCAB	
Cc1cn2nc(N3CCc4nn(C)c(=O)cc4C3)sc2n1	76064313	HHEIYWFRDHABHU-UHFFFAOYSA-N	302.363	0.756	0	40	DCAB	
O=C(NCc1nnnn1CC1CC1)N1CCOC[C@@H]1C1CC1	548435827	IATRTRZLKVGDMZ-GFCCVEGCSA-N	306.370	0.404	0	40	DCAB	
COC(=O)[C@@H]1CN(CCO)CCN1C(=O)OCc1ccccc1	79419860	YJKHXLHMFOJQKO-AWEZNQCLSA-N	322.361	0.475	0	40	DCAB	
CN(C)S(=O)(=O)N1CC(=O)N2CCc3ccccc3[C@@H]2C1	36071037	GEUXWSCTPCHSSG-ZDUSSCGKSA-N	309.391	0.234	0	40	DCAB	
Cc1nccn1CC(=O)NCc1nc(-c2ccc[nH]c2=O)no1	225803587	FFAJVHBIPBNPIA-UHFFFAOYSA-N	314.305	0.246	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CN(C(=O)C2CCC2)[C@@H]2CCCO[C@H]12	96185895	JTCLEOBGWVAQFF-IJLUTSLNSA-N	302.396	0.094	0	40	DCAB	
Cn1cc(CN2CC[C@H]3C(=O)N(CC4CC4)CCO[C@H]3C2)cn1	96107093	GXXGYUGOILPJGC-CVEARBPZSA-N	318.421	0.879	0	40	DCAB	
O=S(=O)(NCCCO)c1ccc(CC2CCNCC2)cc1	96509693	IDMQAZMBZZMELV-UHFFFAOYSA-N	312.435	0.889	0	40	DCAB	
CN1CCN(CCO)C(=O)C12CCN(Cc1nccs1)CC2	96077154	BCGMAELAURSFNC-UHFFFAOYSA-N	324.450	0.244	0	40	DCAB	
CC(C)CN1CC[C@@H]2[C@@H]1CCN2S(=O)(=O)c1cn(C)cn1	96184284	YIAJRBWDFYWICR-QWHCGFSZSA-N	312.439	0.913	0	40	DCAB	
CNC(=O)c1ccc(C2CCN([C@H]3COC[C@H]3O)CC2)nc1	257313817	UUFSCWSTJBZKLP-LSDHHAIUSA-N	305.378	0.380	0	40	DCAB	
Cc1cncc(CN2C[C@@H](O)[C@H](NC(=O)c3cc[nH]n3)C2)c1	257253347	JYNLTHHIYFMUAB-ZIAGYGMSSA-N	301.350	0.088	0	40	DCAB	
Cc1cc(-c2cc(C[C@H]3CCN(S(C)(=O)=O)C3)ncn2)[nH]n1	257301955	SATGXIGLYSYPCM-LLVKDONJSA-N	321.406	0.999	0	40	DCAB	
O=C(CCc1cccs1)N1CC[C@](O)(CN2CCOCC2)C1	257258887	KVXLDVRHVQWDBA-INIZCTEOSA-N	324.446	0.976	0	40	DCAB	
CCCCNC(=O)[C@H](C)N1CC[C@@H](c2cc(O)nc(O)n2)C1	585140775	JJPWTNSGDLSSHQ-WDEREUQCSA-N	308.382	0.982	0	40	DCAB	
CN1CC[C@@H](C(=O)N2CCN(c3nccs3)CC2)CC1=O	44363935	CLNVNMCAFUNXLX-LLVKDONJSA-N	308.407	0.660	0	40	DCAB	
Cn1cnc(N2CCC[C@@H](COc3ncccn3)C2)cc1=O	1776000562	VHBNCGRYKJHSDQ-GFCCVEGCSA-N	301.350	0.866	0	40	DCAB	
CS(=O)(=O)NCCN1CCO[C@]2(CCc3ccccc32)C1	95435454	OZJAWJUCVJCOTJ-OAHLLOKOSA-N	310.419	0.710	0	40	DCAB	
CCNC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1	16681677	DVHGKPMCODBTMZ-UHFFFAOYSA-N	312.391	0.986	0	40	DCAB	
COc1cc(CC(=O)NCC(=O)N(C)C)cc(OC)c1OC	18231703	OUAFDFOGIZITBN-UHFFFAOYSA-N	310.350	0.459	0	40	DCAB	
CN(C(=O)Cn1ccc2ccc(F)cc21)[C@@H]1COC[C@@H](O)[C@H]1O	643551154	KWAQOQHPMXPQAR-FMKPAKJESA-N	322.336	0.359	0	40	DCAB	
CC1CCC(NC(=O)CN2CSCC2=O)(C(=O)O)CC1	37457022	FARLBDWVGLXVLM-UHFFFAOYSA-N	300.380	0.669	0	40	DCAB	
CN1CCCC[C@@]2(CN(C(=O)Cc3cccnc3)CCO2)C1=O	2037978425	VSNYIPZOPKPEGM-QGZVFWFLSA-N	317.389	0.864	0	40	DCAB	
CC(C)N(C)CC(=O)N1C[C@H]2ON=C(C(=O)N3CCCC3)[C@H]2C1	1565551849	WMZZBKVSDDUIMT-QWHCGFSZSA-N	322.409	0.162	0	40	DCAB	
CN(C)C(=O)c1nn(C)c2c1CCN(C(=O)c1csnn1)C2	1565552370	RDXGOEDFEIZQQA-UHFFFAOYSA-N	320.378	0.172	0	40	DCAB	
Cc1ccc2c(c1)C(=O)N[C@]1(CCC(=O)N(CC(=O)O)CC1)O2	12086560	OYCASMLQMPSXOK-MRXNPFEDSA-N	318.329	0.911	0	40	DCAB	
CNC(=O)NC(=O)CN1Cc2c(OC)ccc(OC)c2[C@H](O)C1	30588540	DQAUZNKTSNCQFQ-SNVBAGLBSA-N	323.349	0.008	0	40	DCAB	
CCN(CC(C)C)C(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C	31376143	LDSKUTQYUOTUPK-UHFFFAOYSA-N	318.377	0.750	0	40	DCAB	
CN(C(=O)[C@@H]1CC(=O)Nc2ccccc21)[C@H]1CCS(=O)(=O)C1	40488068	SZIKDGASECNMMS-CMPLNLGQSA-N	322.386	0.758	0	40	DCAB	
CN(Cc1c(Cl)cnn1C)S(=O)(=O)c1cnn(C)c1	20602069	UXOKEUDDVFSRGQ-UHFFFAOYSA-N	303.775	0.628	0	40	DCAB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cc(F)ccc1F)CC(=O)N2	21366701	JGEDTFPEZHAWQR-SECBINFHSA-N	321.283	0.836	0	40	DCAB	
CCc1cc(=O)oc2cc(OCC(=O)NCC(=O)O)ccc12	489005	FOJPDRITXTUUKH-UHFFFAOYSA-N	305.286	0.935	0	40	DCAB	biogenic
O=C1CCCN1CCC(=O)N1CCN([C@H]2CCC[C@@H]2O)CC1	78789258	WEFYPMTXTBGCNQ-KBPBESRZSA-N	309.410	0.057	0	40	DCAB	
C[C@@H]1O[C@@H](Nc2ccc(Br)cc2)[C@@H](O)[C@@H](O)[C@H]1O	3897431	BOGJQGFKEAPGGK-NPIRLYGUSA-N	318.167	0.689	0	40	DCAB	
CC(C)(C)c1ccc(CCC(=O)NC(C(N)=O)C(N)=O)cc1	23388315	QQPBJMBIQHOQDC-UHFFFAOYSA-N	305.378	0.372	0	40	DCAB	
N[C@@H](CC(=O)O)c1cnc(NS(=O)(=O)c2ccccc2)nc1	8701469	FXHKFFPUFHLEMY-NSHDSACASA-N	322.346	0.752	0	40	DCAB	
Cc1noc([C@H]2CCCN(C(=O)[C@H]3CCS(=O)(=O)C3)C2)n1	54662023	AOHYSANOCSRIHJ-QWRGUYRKSA-N	313.379	0.519	0	40	DCAB	
CCNC(=O)NC(=O)[C@H](C)OC(=O)c1ccccc1NCCO	9162712	JTSQJWQDQWUFIP-JTQLQIEISA-N	323.349	0.482	0	40	DCAB	
C[C@H](O)CN1CCN(CC(=O)NC(C2CC2)C2CC2)C[C@@H]1C	106929152	YMBKNRDJKVHOFV-STQMWFEESA-N	309.454	0.678	0	40	DCAB	
CC(C)CNC(=O)CNC(=O)N1C[C@@H]2CN3CCCC[C@@H]3[C@H]2C1	106916195	RLDUZGOSCXSALO-SOUVJXGZSA-N	322.453	0.884	0	40	DCAB	
CC(C)N1CCCN(C(=O)N[C@@H](C)CS(C)(=O)=O)CC1	72682324	DANZEFUZEBCMQA-LBPRGKRZSA-N	305.444	0.545	0	40	DCAB	
CCNC(=O)CNC(=O)COc1ccc2c(c1)CCC(=O)N2	95349239	JZNIXWNBDKSNDU-UHFFFAOYSA-N	305.334	0.202	0	40	DCAB	
CCNC(=O)[C@H]1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1	28209379	VXYLUBJJZUOXLT-GFCCVEGCSA-N	310.375	0.811	0	40	DCAB	
C[C@@H](C(=O)N1CCOCC1)S(=O)(=O)c1cc(F)ccc1F	44947480	JYKKRIZGTFJSJB-VIFPVBQESA-N	319.329	0.986	0	40	DCAB	
C[C@H](NC(N)=O)C(=O)NCCc1cnn(-c2ccccc2)c1	11147590	MQJNOKJJFSRWQE-NSHDSACASA-N	301.350	0.588	0	40	DCAB	
NC(=O)C1CCN(CCCNC(=O)Nc2ccncc2)CC1	46428937	LZAUOMKACRMHOA-UHFFFAOYSA-N	305.382	0.791	0	40	DCAB	
CNC(=O)CN1CCC(NC(=O)Cc2ccccc2OC)CC1	25229170	DIBUIUOXVHKKON-UHFFFAOYSA-N	319.405	0.564	0	40	DCAB	
Cc1cc(CN2CCN(S(=O)(=O)NC3CC3)CC2)on1	96012594	GJILNOMRVYUWRC-UHFFFAOYSA-N	300.384	0.097	0	40	DCAB	
c1cc(CN2CCO[C@H](Cn3cncn3)C2)c2c(c1)OCCO2	70006343	SGAPFOUWZBNXTO-AWEZNQCLSA-N	316.361	0.950	0	40	DCAB	
COc1ccccc1OCC(=O)NC1CCN(CC(N)=O)CC1	71795929	LXIDPKWCOITFSU-UHFFFAOYSA-N	321.377	0.140	0	40	DCAB	
O=C(CNc1cc(N2CCC[C@H]2CO)ncn1)N1CCCC1	72276046	OKBVPPWUHSSSQB-LBPRGKRZSA-N	305.382	0.472	0	40	DCAB	
CCOC(=O)[C@@H]1C(=O)NC[C@@]12CCN(C(=O)OC(C)(C)C)C2	95829441	ANLUMOXJLPUOJI-ZUZCIYMTSA-N	312.366	0.923	0	40	DCAB	in-vitro
CCS(=O)(=O)CC(=O)N1CCC[C@@H](n2nc(C)nc2C)C1	75602734	YVRYEVVWUADCSD-GFCCVEGCSA-N	314.411	0.493	0	40	DCAB	
COC[C@H](C)NC(=O)CC[C@@H]1NC(=O)c2ccccc2NC1=O	35598207	JLGIZOBHSWTTLM-GWCFXTLKSA-N	319.361	0.668	0	40	DCAB	
C[C@H](O)CNS(=O)(=O)C[C@@H]1CCCN(C(=O)[C@@H]2C[C@H]2C)C1	521396659	BWDCEALEUBHILD-YVECIDJPSA-N	318.439	0.181	0	40	DCAB	
Cc1ccc(N2CCN(CC(=O)N3CCCCC3)CC2)nn1	605433015	ANDZTSZUBGBYBD-UHFFFAOYSA-N	303.410	0.920	0	40	DCAB	
CS(=O)(=O)[C@H]1[C@@H](c2ccc(Br)cc2)[C@@]1(N)CO	218195305	QCSIBHHRBPDCHR-VWYCJHECSA-N	320.208	0.649	0	40	DCAB	
O=NN1NC(=O)C[C@H]1c1ccc([C@H]2CC(=O)NN2N=O)cc1	17862067	RBWHETGYQFRSRL-AOOOYVTPSA-N	304.266	0.605	0	40	DCAB	biogenic
O=C1c2cnc(N3CCCC3)nc2CN1[C@H]1CCS(=O)(=O)C1	46088876	GUSIQLLGQASRHS-JTQLQIEISA-N	322.390	0.220	0	40	DCAB	
CCOC[C@@H]1CN(C(=O)c2cnccn2)Cc2nccn2C1	96187797	DNUQPNOVYLTXOG-LBPRGKRZSA-N	301.350	0.982	0	40	DCAB	
O=C1NC(=O)[C@@H]2[C@@H]1[C@H]1CCCCN1[C@@]21C(=O)Nc2ccccc21	247947206	RIMRKBFTWVRAFJ-ZOPJHEKZSA-N	311.341	0.591	0	40	DCAB	
Cc1ncccc1O[C@H]1CCN(CC(=O)N(C)C)CC[C@@H]1O	257285881	PJHOMLQTCBJAQB-ZFWWWQNUSA-N	307.394	0.682	0	40	DCAB	
Cc1cc(CC[C@@H]2CN(C(=O)c3nccn3C)CCO2)ncn1	257216985	CWZKXBQOEOQGFH-CQSZACIVSA-N	315.377	0.992	0	40	DCAB	
CCOCC(=O)N(C)C[C@]1(O)CCCN(c2cnccn2)C1	257240702	HUTAMSXMHXTFRI-OAHLLOKOSA-N	308.382	0.303	0	40	DCAB	
Cn1nccc1C(=O)N[C@@H]1C[C@@H](Oc2ccccc2)[C@H](O)[C@H]1O	257330271	XNQIHEAZXLQJSS-RZFFKMDDSA-N	317.345	0.092	0	40	DCAB	
CN[C@@H]1CO[C@@H]2CCN(C(=O)c3ocnc3C)C[C@@H]2C[C@@]1(C)O	257306316	STUNKSSPDIEAQK-VPWBDBDCSA-N	323.393	0.573	0	40	DCAB	
CCOC(=O)[C@]1(N)[C@@H](c2cccc(F)c2)[C@H]1S(C)(=O)=O	252514124	BIINAQGFEZBBNM-LOWVWBTDSA-N	301.339	0.597	0	40	DCAB	
O=C(N[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O)c1cscn1	257253337	JYMLTFCYKNRPQG-RAIGVLPGSA-N	311.407	0.487	0	40	DCAB	
CNC(=O)c1cnn2c([C@@H]3CCCN3C(=O)COC)ccnc12	257252140	JTRZQVGJEOOPLR-NSHDSACASA-N	317.349	0.399	0	40	DCAB	
CCCNC(=O)C[C@@H]1C[C@H]2O[C@H](CNC(C)C)[C@@H](O)[C@H]2O1	604381966	WYSZIVGYFGTNSP-PRSHDEELSA-N	300.399	0.187	0	40	DCAB	biogenic,in-vitro
CCOCC(=O)N1Cc2ccnn2[C@H](C(=O)N2CCCCO2)C1	575405775	TZYYVRGGVMWIGE-ZDUSSCGKSA-N	322.365	0.357	0	40	DCAB	
CC(=O)NCC(=O)N1CC[C@](O)(COc2ccc(F)cc2)C1	585269427	TULVXAOFPFDFBY-OAHLLOKOSA-N	310.325	0.304	0	40	DCAB	
COc1ncccc1C(=O)N(C)[C@@H]1COC[C@@H](OC)[C@H]1OC	585288345	WHYDTUPGEHZIOU-UPJWGTAASA-N	310.350	0.591	0	40	DCAB	
COC[C@]1(CC(N)=O)CCCN1C(=O)CCn1ccnc1C	585276634	GSUSHQUDIKUMPP-OAHLLOKOSA-N	308.382	0.465	0	40	DCAB	
CCS(=O)(=O)NCCNC(=O)[C@@H](C)OCC(F)(F)F	48302919	SIASHKNHTPWIRS-SSDOTTSWSA-N	306.306	0.009	0	40	DCAB	
CC(=O)OC[C@@H]1OCO[C@@H](C)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5732481	SSVUWXQETHWLGB-GIMBAOAISA-N	304.295	0.174	0	40	DCAB	
Cn1c(=O)c2[nH]c([C@@H](O)c3ccc(Cl)cc3)nc2n(C)c1=O	13284954	UWKJCKGKRDBFQR-JTQLQIEISA-N	320.736	0.695	0	40	DCAB	
CCN(CC)CCCNC(=O)c1c(O)nc2sccn2c1=O	16690021	JDOFVJNYJQKITJ-UHFFFAOYSA-N	324.406	0.923	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N(C)C)cc1	10753217	WJSUQQPNESHWIX-ZDUSSCGKSA-N	312.391	0.937	0	40	DCAB	
CCn1nccc1C(=O)N1CC[C@H]2COCC(=O)N(C)[C@H]2C1	2037984659	ISYHYCNWTHBBRI-AAEUAGOBSA-N	306.366	0.222	0	40	DCAB	
CCc1ccc(C(=O)N2CCC3(CC2)CNC(=O)CO3)cn1	1565544466	LJSIVQKYXGWQSM-UHFFFAOYSA-N	303.362	0.765	0	40	DCAB	
CC[C@@H]1CN(C(=O)c2cc(S(=O)(=O)NC)cn2C)CCO1	30852162	PFLBRZHVVURJNA-SNVBAGLBSA-N	315.395	0.184	0	40	DCAB	
C[C@H]1CN(C(C)(C)CNC(=O)c2ccc(=O)[nH]c2)C[C@H](C)O1	40489226	BGLPOGLYAJILTC-RYUDHWBXSA-N	307.394	0.993	0	40	DCAB	
CC(C)C(=O)N1CCN([C@H](C)c2nc(N)nc(N(C)C)n2)CC1	40477283	IYSUYXHZJJMCFH-LLVKDONJSA-N	321.429	0.381	0	40	DCAB	
Cc1ccc(Cn2c(NN)nc3c2c(=O)n(C)c(=O)n3C)cc1	351092	GKGOCHBHLFDFTR-UHFFFAOYSA-N	314.349	0.076	0	40	DCAB	
Cc1cc(C)n2nc(C(=O)NCCC(=O)N3CCCC3)nc2n1	32721352	ZGXWXAUDCJBDSJ-UHFFFAOYSA-N	316.365	0.483	0	40	DCAB	
C[C@H]1CO[C@@](C)(CC(=O)NN2C(=O)c3ccccc3C2=O)O1	337625	MIPRTAJFKGCCIE-BJOHPYRUSA-N	304.302	0.855	0	40	DCAB	
Nn1c(SCC(=O)Nc2ccc(F)cc2F)nncc1=O	4338098	YKXBGENZDNSWSC-UHFFFAOYSA-N	313.289	0.361	0	40	DCAB	
NC(=O)c1ccc(-n2nnnc2SCCn2ccnc2)cc1	4625183	ZZQQDZFCIMUUPA-UHFFFAOYSA-N	315.362	0.750	0	40	DCAB	
C[C@@H]1C[C@@H]2OC(=O)[C@@H](CN3CC3)[C@@H]2C[C@@]2(C)[C@@H](O)C[C@@H](O)[C@H]12	5395616	QCASIPJMROQIDD-RMNCUYTGSA-N	309.406	0.638	0	40	DCAB	
CC(C)NC(=O)NC(=O)[C@@H](C)Sc1n[nH]c(=O)n1C1CC1	7776305	XMXIDPYPSSIFFY-SSDOTTSWSA-N	313.383	0.621	0	40	DCAB	
Cc1cc(NC(=O)CSc2nnnn2C[C@@H]2CCCO2)no1	14084671	ASGLZZUCIZELBW-VIFPVBQESA-N	324.366	0.879	0	40	DCAB	
COc1ccc(CCn2c(=O)[nH]cc(CC(=O)O)c2=O)cc1	20156419	JHMGCIXVFNQOPR-UHFFFAOYSA-N	304.302	0.415	0	40	DCAB	
CC(C)C(=O)NCCNC(=O)[C@H]1CC(=O)N(c2ccccc2)C1	20733715	GIUJURGKELOERP-ZDUSSCGKSA-N	317.389	0.928	0	40	DCAB	
CC(=O)N1CCN(Cc2nnnn2-c2ccc(C)cc2)CC1	23134599	IVKHTZCVYXIWKH-UHFFFAOYSA-N	300.366	0.635	0	40	DCAB	
CCCN1CCN(CC(=O)Nc2ccccc2C(N)=O)CC1	23477127	FBUXFQWGEZCYCH-UHFFFAOYSA-N	304.394	0.752	0	40	DCAB	
Cn1c(=O)c2c(ncn2C[C@@H](O)c2ccc(F)cc2)n(C)c1=O	25225983	YIALRRKPUIBZRN-LLVKDONJSA-N	318.308	0.306	0	40	DCAB	
Cc1ccccc1OCC(=O)O[C@H](C)C(=O)N1CCNC1=O	32774299	XUTUJSAPMCOFNG-LLVKDONJSA-N	306.318	0.857	0	40	DCAB	
COCCOCC(=O)Nc1cccc(NS(C)(=O)=O)c1	40512941	JHWIUCUIFHZIOK-UHFFFAOYSA-N	302.352	0.660	0	40	DCAB	
C[C@H]1CN([C@@H](C)CNS(=O)(=O)c2cnn(C)c2)C[C@@H](C)O1	40528114	VQYMSFNJGAHFNG-SDDRHHMPSA-N	316.427	0.196	0	40	DCAB	
COCCCCNC(=O)C1=NN(c2ccccc2)[C@@H](C(N)=O)C1	40536121	RPCTXGCNHMVHNG-CQSZACIVSA-N	318.377	0.649	0	40	DCAB	
CCn1c(N)c(C(=O)CN(C)Cc2ccsc2)c(=O)[nH]c1=O	44869543	CXSJZBFGFHORSS-UHFFFAOYSA-N	322.390	0.515	0	40	DCAB	
C[C@@H](Cc1ccc(Cl)cc1)NC(=O)Cn1ccc(=O)[nH]c1=O	44939088	ONXMPFKLSNODNM-JTQLQIEISA-N	321.764	0.937	0	40	DCAB	
Cc1ccc([C@@H](CNC(=O)Cn2cccn2)N2CCOCC2)o1	48278946	BFQKZHODWBUFNT-CQSZACIVSA-N	318.377	0.974	0	40	DCAB	
NC(=O)[C@H]1CCN(c2ccc(S(=O)(=O)N3CCCC3)cn2)C1	52392490	WJVUPFQJCYPPIP-NSHDSACASA-N	324.406	0.178	0	40	DCAB	
CCN(CC)S(=O)(=O)N[C@H](C)C(=O)N1CCCC[C@@H]1C	58268651	MEHUNOUWGACVQE-NWDGAFQWSA-N	305.444	0.952	0	40	DCAB	
CC(=O)NCCNC(=O)CN1CC[C@@H](CNc2ccccn2)C1	65593617	AQGDKMWVHOTTBA-AWEZNQCLSA-N	319.409	0.068	0	40	DCAB	
Cc1cc(C)n(CC(=O)NCC(=O)N(C)Cc2ccncc2)n1	65604853	UQDRHZGOIKTRMH-UHFFFAOYSA-N	315.377	0.670	0	40	DCAB	
COC[C@H](C)NC(=O)[C@H](C)NS(=O)(=O)c1ccccc1	69006247	ZKSIMSPEEJKERU-QWRGUYRKSA-N	300.380	0.505	0	40	DCAB	
CCOCCN1CCN(c2ncnc3c2cnn3C)C[C@@H]1C	69951397	AEXNMVBHCREYDE-LBPRGKRZSA-N	304.398	0.910	0	40	DCAB	
Cc1cc(C)n2nc(CC(=O)N3CCC(N(C)C)CC3)nc2n1	71828417	XDUHZAVMUCZTTE-UHFFFAOYSA-N	316.409	0.836	0	40	DCAB	
CN(C)c1cc2c(nn1)CCN(C(=O)c1n[nH]c3c1CCC3)C2	72279527	IYYHLPUOBZKNCS-UHFFFAOYSA-N	312.377	0.953	0	40	DCAB	
COc1cccc(C(=O)NCCNC(=O)NC[C@@H]2CCCO2)c1	72282570	JPUOFHIDNPKPMD-AWEZNQCLSA-N	321.377	0.903	0	40	DCAB	
CN1CCC[C@H](CNC(=O)N2CCN(Cc3ccon3)CC2)C1	74161934	JQCCSLJKVNWANK-CQSZACIVSA-N	321.425	0.844	0	40	DCAB	
O=C(NC[C@H]1OC[C@@H](NCc2ccccn2)[C@@H]1O)C1CCCC1	77264052	VZJRQRYUNTXCTQ-OAGGEKHMSA-N	319.405	0.606	0	40	DCAB	biogenic,in-vitro
C[C@@H](CNC(=O)NCCCn1cncn1)N1C[C@@H](C)O[C@H](C)C1	89930291	AAAGFCYPKRKQSP-BFHYXJOUSA-N	324.429	0.465	0	40	DCAB	
C[C@H]1CN(C)CCN1C(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1	89937843	ZQRCBRVDZDVERT-QWHCGFSZSA-N	305.378	0.791	0	40	DCAB	
Cn1ccnc1C[C@H]1CCCN(CCC(=O)N2CCOCC2)C1	90003398	RLYSIPYVLPKMRJ-OAHLLOKOSA-N	320.437	0.924	0	40	DCAB	
COCCn1cc2c(n1)[C@@H](CNS(=O)(=O)C1CC1)OCC2	96059719	WUVFYYSDEXMEIS-GFCCVEGCSA-N	315.395	0.225	0	40	DCAB	
CCOCC(=O)N1CCOC[C@@]2(CCN(c3ncccn3)C2)C1	96202352	OZQMJONTDXZDCL-INIZCTEOSA-N	320.393	0.568	0	40	DCAB	
CC(=O)N[C@H](C)C(=O)/N=c1\[nH]nc(Cc2cccc(F)c2)[nH]1	97080812	IAWIOONJDBKQEE-MRVPVSSYSA-N	305.313	0.420	0	40	DCAB	
O=C(CN1CCCS1(=O)=O)N[C@@H]1[C@H]2CCc3ccccc3[C@@H]21	101747490	CIZMHEALVKZNIU-CWRNSKLLSA-N	320.414	0.867	0	40	DCAB	
CC(=O)O[C@@H]1[C@H]([C@@H]2COC(C)(C)O2)O[C@H]2OC(C)(C)O[C@H]21	216190155	QZKDRLZSJSWQPS-SVNGYHJRSA-N	302.323	0.946	0	40	DCAB	
NS(=O)(=O)c1cc(C(=O)O)ccc1NC[C@H]1CCCO1	217404429	ICQWLAAJBBOXCC-SECBINFHSA-N	300.336	0.623	0	40	DCAB	
COC(=O)[C@]1(C)N[C@H](c2ccc(C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	222435691	OJGQHCIGWMQXKO-HPTBWKMGSA-N	316.357	0.802	0	40	DCAB	
CC(C)c1nccn1CCC(=O)N1CCO[C@@](C)(C(N)=O)C1	257287488	PQFCYVNNGDMDAN-OAHLLOKOSA-N	308.382	0.499	0	40	DCAB	
O=C(O)[C@@H](C[C@H]1CCOC1)NS(=O)(=O)c1cccs1	548206220	PDNUFJZYMBHDRO-RKDXNWHRSA-N	305.377	0.906	0	40	DCAB	
CC(=O)NC[C@@H]1CN([C@@H](C(=O)O)c2ccccc2C)CCO1	566359323	HTYFEYPKIBCMNW-UKRRQHHQSA-N	306.362	0.958	0	40	DCAB	
O=C(Nc1cnccn1)C1CN(c2cc(-n3cccn3)ncn2)C1	575609411	LCBHKOZSVREAKF-UHFFFAOYSA-N	322.332	0.527	0	40	DCAB	
O=C(CC1(O)CCC1)N1CC(F)(F)C[C@@]2(CCNC2=O)C1	585093442	WWPDFJBXYMPKKJ-LBPRGKRZSA-N	302.321	0.665	0	40	DCAB	
COC[C@@H]1c2c(cnn2C)CCN1C(=O)Cc1ccn(C)n1	585110934	ASDOJBPWPNQCNL-CYBMUJFWSA-N	303.366	0.469	0	40	DCAB	
CCN(C(=O)c1cn2ccc(C)cc2n1)[C@@H]1COC[C@@H](O)[C@H]1O	585286058	IHQBHSJJPOOVIU-NFAWXSAZSA-N	319.361	0.225	0	40	DCAB	
O=C1CN(c2ccc3nncn3n2)CCN1Cc1ccccc1	1150142124	AZMQVZDRECUYRH-UHFFFAOYSA-N	308.345	0.973	0	40	DCAB	
CN(C)C(=O)NC1CC2(CCN(C(=O)c3csnn3)C2)C1	1565545334	FRKFVWIQVFECQA-UHFFFAOYSA-N	309.395	0.804	0	40	DCAB	
CS(=O)(=O)N1CCC(COc2ccc3nccn3n2)CC1	1888863862	NHXCPKJOFIFVJW-UHFFFAOYSA-N	310.379	0.780	0	40	DCAB	
CN1CC[C@@H](N2CC(Cn3cc(Br)cn3)C2)C1=O	1889057315	QMQYJCYFVDBXAJ-LLVKDONJSA-N	313.199	0.808	0	40	DCAB	
CCO[C@@H]1OCCn2c1c(Br)c(=O)n(C)c2=O	385715	HMXNVNFNCJGEMY-SECBINFHSA-N	305.128	0.375	0	40	DCAB	
COCCNC(=O)CN1CCC(O)(c2ccc(F)cc2)CC1	4967663	HJMSIIAPBLKCKL-UHFFFAOYSA-N	310.369	0.872	0	40	DCAB	
COCCn1c(C)cc(C(=O)CN2C(=O)C(=O)N(C)C2=O)c1C	5629155	LRCIKGNPASVHKS-UHFFFAOYSA-N	321.333	0.355	0	40	DCAB	
O=c1ccn(S(=O)(=O)c2cccc3cccnc23)c(=O)[nH]1	5678406	CPDXVLIGNLPCFX-UHFFFAOYSA-N	303.299	0.322	0	40	DCAB	
COc1cccc([C@H]2NC(=O)NC3=C2C(=O)N(CCO)C3)c1	12113436	PCDPYARTIWPEOZ-CYBMUJFWSA-N	303.318	0.138	0	40	DCAB	
O=C1NC(N2CCOCC2)=N/C1=C/c1ccc(-n2cncn2)cc1	12338433	BWZYYWHEFFKUSJ-NTEUORMPSA-N	324.344	0.426	0	40	DCAB	
Cc1ccccc1N1C(=O)C[C@H](SC[C@H](N)C(=O)O)C1=O	19720201	VNOZXPYOUZOEDE-ONGXEEELSA-N	308.359	0.772	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1ccccc1C(N)=O	23141994	QWWAUWGQCXUEPB-UHFFFAOYSA-N	316.317	0.042	0	40	DCAB	
CC(=O)N1CCN(C[C@@H](O)COCc2ccccc2F)CC1	23623578	FEOWFJCOXCWMHL-OAHLLOKOSA-N	310.369	0.867	0	40	DCAB	
CC(=O)N(C)CC(=O)NCc1cccnc1N1CCOCC1	32355239	FAOLDDHCUQAXMM-UHFFFAOYSA-N	306.366	0.013	0	40	DCAB	
CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@H](N)C2)cc1	36297180	AMEGJJIHTXRNTK-JTQLQIEISA-N	318.420	0.202	0	40	DCAB	
CC(=O)N1CCC(NC(=O)c2ccc(CNC(N)=O)cc2)CC1	40465421	NOWFMLXOQVZSKH-UHFFFAOYSA-N	318.377	0.596	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=O)CCOc2ccccc2)CC1	40473112	GSVQVWNVDCEXMR-UHFFFAOYSA-N	312.391	0.559	0	40	DCAB	
C[C@@H]1Oc2ccccc2N(CC(=O)NCCn2ccnc2)C1=O	40479894	SXPIPOUXELRPQQ-LBPRGKRZSA-N	314.345	0.813	0	40	DCAB	
Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)N1CCOCC1	45677055	ITHOCZOWUDETPB-UHFFFAOYSA-N	324.402	0.908	0	40	DCAB	
NC(=O)[C@H]1CCN(CCS(=O)(=O)c2ccc(Cl)cc2)C1	48036422	WJUJTRFLWWNTHT-JTQLQIEISA-N	316.810	0.921	0	40	DCAB	
CC(C)CN1C[C@H](C(=O)N[C@@H](C)c2nnc3n2CCC3)CC1=O	48253503	YSDGKYDPVSZEDC-NWDGAFQWSA-N	319.409	0.906	0	40	DCAB	
C[C@H](NS(=O)(=O)N1CCCC[C@@H]1C)C(=O)NC(C)(C)C	49443196	DANYIDZQAVWPEG-QWRGUYRKSA-N	305.444	0.998	0	40	DCAB	
CN(C)C(=O)Cn1cc(C(=O)NCCC2=CCCCC2)nn1	56969038	DQPGMPZYCWHENK-UHFFFAOYSA-N	305.382	0.987	0	40	DCAB	
CNC(=O)C1(NC(=O)[C@@H](C)NC(=O)c2ccco2)CCCCC1	65577250	IFIQPRLGJHZFLH-LLVKDONJSA-N	321.377	0.963	0	40	DCAB	
Cc1cc(C)n(C[C@H]2CN(CCN3CCCC3=O)CCO2)n1	69393496	FRJSFKYIGVIKST-OAHLLOKOSA-N	306.410	0.823	0	40	DCAB	
CN(C)[C@H](CNC(=O)CCN1C(=O)CCC1=O)c1ccccc1	69565932	INHALJBMWCAYRI-CQSZACIVSA-N	317.389	0.945	0	40	DCAB	
Cc1nc(CN2CCN(C[C@@H](O)Cn3cccn3)CC2)oc1C	69654072	WHRJMBJJWAGNLX-OAHLLOKOSA-N	319.409	0.667	0	40	DCAB	
c1cc(CCN2CCN(c3ccc4nncn4n3)CC2)ccn1	69817105	FSCHTISCWSLSKI-UHFFFAOYSA-N	309.377	0.884	0	40	DCAB	
NC(=O)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)cn1	69847233	YIMAUILHQRIIDY-UHFFFAOYSA-N	311.345	0.822	0	40	DCAB	
NC(=O)[C@H]1CCC[C@@H]1NC(=O)CCS(=O)(=O)C1CCCC1	76042298	QCEHHIJMKSNHTM-RYUDHWBXSA-N	316.423	0.504	0	40	DCAB	
COCCC(=O)N1CCc2nnc(CN3CCCCC3)n2CC1	96084985	XTKOZABUIVOWTP-UHFFFAOYSA-N	321.425	0.685	0	40	DCAB	
CN(C)CC(=O)N1CCC2(CC1)CN(c1ncccn1)CCO2	96159053	ZOFHBHZLVWGLAE-UHFFFAOYSA-N	319.409	0.236	0	40	DCAB	
Cc1nnc(N2C[C@H]3OC[C@H](C(=O)NCC4CC4)[C@H]3C2)s1	96215921	AUBQKBSEJIDIIP-GRYCIOLGSA-N	308.407	0.824	0	40	DCAB	
O=C([C@@H]1CCOC1)N1C[C@@H]2CCN(C(=O)c3cscn3)[C@@H]2C1	96246068	DRXIRNHCUGEZJH-DMDPSCGWSA-N	321.402	0.853	0	40	DCAB	
O=C(O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)NCCCN1CCCC1=O	101980722	ZUTVXFGIIVQHBD-XCCSTKFXSA-N	306.362	0.638	0	40	DCAB	
Cc1nc([C@H]2CCCN2CC(=O)N[C@H]2CCCCNC2=O)no1	107046873	NQFYJYPQWYXNGK-NWDGAFQWSA-N	321.381	0.300	0	40	DCAB	
O=C(CN1CCN(c2ccccn2)CC1)N1CCC[C@H]1CO	125073337	ATGOLEJAJMSHIR-AWEZNQCLSA-N	304.394	0.187	0	40	DCAB	
COc1ccccc1C1=NO[C@](C)(C(=O)NCC(=O)N(C)C)C1	222283547	FIOPETJKEWLIAE-INIZCTEOSA-N	319.361	0.783	0	40	DCAB	
Cc1ccc(-n2c(=O)[nH]c(C(=O)O)c(CN(C)C)c2=O)cc1C	222660690	DVHNXMLWECERPN-UHFFFAOYSA-N	317.345	0.902	0	40	DCAB	
NC(=O)COc1ccc(S(=O)(=O)NCc2cccnc2)cc1	223295133	UAAOULWQDBRENQ-UHFFFAOYSA-N	321.358	0.424	0	40	DCAB	
COc1ccc(O[C@H]2CCN(C(=O)N3CCOCC3)C2)nn1	225441283	SMOXMXXZLOSKRJ-NSHDSACASA-N	308.338	0.391	0	40	DCAB	
CCn1nc(C)cc1C(=O)N1Cc2ccnn2[C@H](C(=O)NC)C1	247857677	YGPAMMJOYKESRM-ZDUSSCGKSA-N	316.365	0.351	0	40	DCAB	
COc1ccc2nnc(CNC(=O)c3csc(C)n3)n2n1	253471826	FXASNPCVRWCMRA-UHFFFAOYSA-N	304.335	0.828	0	40	DCAB	
CNc1cc([C@@H]2CCCN2CC(=O)N2CCOCC2)nc(C)n1	257244152	IKDHDVANPQBQEL-AWEZNQCLSA-N	319.409	0.822	0	40	DCAB	
CN(C)C(=O)[C@@]1(c2cnccn2)CCCN1Cc1cncn1C	257258045	KSENYAKQUDLNFG-INIZCTEOSA-N	314.393	0.790	0	40	DCAB	
COc1cccc(CC(=O)N2CC[C@H](O)[C@@H](NC(C)=O)CC2)c1	257325052	WRFWAQKGASMBAA-HOTGVXAUSA-N	320.389	0.726	0	40	DCAB	
CC(C)NC(=O)c1ccccc1NC(=O)C(=O)NCCN(C)C	408708028	FUPWVAGEHIXADF-UHFFFAOYSA-N	320.393	0.441	0	40	DCAB	
Cn1cc(C[C@@H](CO)CNC(=O)c2cc(Cl)cn2C)cn1	521394124	AGJJCLACTCVLRU-LLVKDONJSA-N	310.785	0.993	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@]12CCCN(C(=O)C1(F)CC1)C2	1565544457	HNUKJWVXVGKLFU-GFCCVEGCSA-N	304.387	0.905	0	40	DCAB	
CCOC(=O)c1nnn(-c2nonc2N)c1CN1CCCCC1	51140	HYPBVCMGNXWGBJ-UHFFFAOYSA-N	321.341	0.395	0	40	DCAB	
O=C(CN1CCOCCOCCOCC1)Nc1ccccc1	358710	GMNCNLQDUDSCJO-UHFFFAOYSA-N	308.378	0.991	0	40	DCAB	
COc1ccc(S(=O)(=O)N[C@H](C)C(=O)NC(C)C)cc1	6049698	HGOFMTWOFJXVJM-SNVBAGLBSA-N	300.380	0.887	0	40	DCAB	
Cc1ccc(CN(C)C(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)o1	27402269	QTKRLIKNQIDPKR-UHFFFAOYSA-N	305.334	0.864	0	40	DCAB	
Cc1cc(C(=O)NC[C@H]([C@H]2CCOC2)N2CCOCC2)no1	44916325	HGQQYMZWOJBROP-GXTWGEPZSA-N	309.366	0.450	0	40	DCAB	
CS(=O)(=O)NCCNC(=O)c1ccccc1Br	29679676	BHHCATMOLYPZOH-UHFFFAOYSA-N	321.196	0.728	0	40	DCAB	
COC(=O)c1cc(Nc2nncc(=O)[nH]2)cc(C(=O)OC)c1	11903656	UIHUCPZWUKAYIE-UHFFFAOYSA-N	304.262	0.482	0	40	DCAB	
O=C(c1cccc(N2C(=O)CCS2(=O)=O)c1)N1CCCC1	11996822	FRIXJRXVZCHPAZ-UHFFFAOYSA-N	308.359	0.989	0	40	DCAB	
C[C@@H](CNC(=O)N[C@@H]1CCS(=O)(=O)C1)CN1CCCC1	48731044	ZNULVOYKFGYHRF-NWDGAFQWSA-N	303.428	0.205	0	40	DCAB	
CCn1c(=O)c2c(nc3n(CCOC)c(C)c(C)n23)n(C)c1=O	4314347	OLNJKMNGVHCNPU-UHFFFAOYSA-N	319.365	0.433	0	40	DCAB	
Cc1cc(NC(=O)COC(=O)[C@@H]2[C@H]3C(=O)O[C@@H]4C[C@H]2C[C@H]34)no1	4942392	WWQCLVLBDLKRQQ-BGYSENGCSA-N	320.301	0.662	0	40	DCAB	
O=C(CNC[C@@H]1CCCN1c1cccnn1)NCc1ccco1	71859841	CNFCGEBOBYFSEA-ZDUSSCGKSA-N	315.377	0.944	0	40	DCAB	
CCOC1CCN(C(=O)Cn2nnc3ccccc3c2=O)CC1	71820677	HWKQEOLKOKDXLU-UHFFFAOYSA-N	316.361	0.819	0	40	DCAB	
C[C@H](CNC(=O)N1CC(=O)N[C@@H]2CCCC[C@@H]21)Cn1cccn1	95426883	KQLPTBKODVSGLH-MCIONIFRSA-N	319.409	0.972	0	40	DCAB	
CNC(=O)[C@H]1CCC[C@@H]1NC(=O)c1ccc(-n2ccnc2)nc1	95451866	KSJHMKIFSAIGHW-STQMWFEESA-N	313.361	0.912	0	40	DCAB	
Cn1ccc(S(=O)(=O)NCCNC(=O)[C@H]2CC=CCC2)c1	95973247	CJOIFQAULJTAFM-LBPRGKRZSA-N	311.407	0.776	0	40	DCAB	
C[C@@H](O)CN1CCN(C(=O)c2c[nH]nc2-c2ccncc2)CC1	75604483	JOWVWGWAPAJXJW-GFCCVEGCSA-N	315.377	0.610	0	40	DCAB	
CC(C)(C)OC(=O)N[C@H]1CNCC12CCS(=O)(=O)CC2	1535545204	KLIJNPDDNAMPCL-JTQLQIEISA-N	304.412	0.678	0	40	DCAB	
O=C1CN(C(=O)CC2CCN(c3ncccn3)CC2)CCN1	72352815	HZTQBMBBXYNINS-UHFFFAOYSA-N	303.366	0.042	0	40	DCAB	
Cc1cc(C(=O)NCc2ncc[nH]2)nc(C2CCNCC2)n1	72365703	CPBFRHREGKWBCM-UHFFFAOYSA-N	300.366	0.905	0	40	DCAB	
CCS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1(CN)C(=O)O	218614126	LUQZGUCVNLEFQK-GMXVVIOVSA-N	301.339	0.756	0	40	DCAB	
CO[C@H]1COCC[C@H]1CC(=O)N1CCC(n2cnnc2O)CC1	566458746	ZHZDAJQHLRHJHJ-AAEUAGOBSA-N	324.381	0.589	0	40	DCAB	
Cc1cc(C(=O)N2CC[C@](O)(CN(C)C)C2)c2c(C)noc2n1	72174290	LTWNNCNDBSSVKT-INIZCTEOSA-N	318.377	0.978	0	40	DCAB	
Cc1cccc(CC(=O)N2CCOC[C@H]2CN(C)CCO)c1	85470025	BHJLJLRRTAOPGX-MRXNPFEDSA-N	306.406	0.689	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1cnc2c(F)cccc2c1O	49544427	INACSLSKNQXOKH-MRVPVSSYSA-N	324.333	0.996	0	40	DCAB	
CS(=O)(=O)[C@@H]1CCN(C(=O)c2cnc3ccccc3n2)C1	96364962	PMQHXODNTTZWKO-SNVBAGLBSA-N	305.359	0.889	0	40	DCAB	
CS(=O)(=O)[C@@H](CO)[C@@H](N)c1ccc(Br)cc1	96525021	OEWNLUBTFSTNMH-UWVGGRQHSA-N	308.197	0.854	0	40	DCAB	
Cn1ccc(C(=O)N2C[C@@H]3CN(CC4CC4)CCO[C@@H]3C2)n1	96107993	WBNIPXLKBJPZSO-DZGCQCFKSA-N	304.394	0.603	0	40	DCAB	
COc1c(C(=O)N2CCOCC2)nnn1Cc1ccccc1	96183326	JMYOQIUNHMWHJN-UHFFFAOYSA-N	302.334	0.807	0	40	DCAB	
CS(=O)(=O)N1CCO[C@@]2(CCCN(c3cccnc3)C2)C1	96226355	QTSDYUOMSNFPON-CQSZACIVSA-N	311.407	0.712	0	40	DCAB	
CNC(=O)[C@@H]1COC2(CN(Cc3cccc(C)n3)C2)CN1C	247961173	DQRUPTCFFHVPGO-AWEZNQCLSA-N	304.394	0.021	0	40	DCAB	
CNC(=O)[C@]1(C)CN(C(=O)c2cc(F)ccc2OC)CCO1	257291945	QJIXJHJJXHKQAO-HNNXBMFYSA-N	310.325	0.811	0	40	DCAB	
O=C(NCCO)c1cc([C@H]2CNCCO2)nc2ccccc12	257311147	UIETXJJITKGQEC-OAHLLOKOSA-N	301.346	0.618	0	40	DCAB	
COc1cccc(C(=O)NCC(=O)N2CCC[C@@H]2CC(=O)O)c1	262836416	BSZBKGAVBRDFBH-GFCCVEGCSA-N	320.345	0.891	0	40	DCAB	
CCCCC(=O)N1CC2(C1)CN(CC1CC1)[C@@H](C(=O)NC)CO2	575404622	OHRKNASJEDQNQS-CQSZACIVSA-N	323.437	0.614	0	40	DCAB	
CC(=O)N(C)[C@@H]1CC[C@@H](C(=O)N(C)CCn2ccnc2C)[C@@H]1O	585280733	OFJYWPLGORUMTQ-KFWWJZLASA-N	322.409	0.268	0	40	DCAB	
C[C@@H](C(=O)N1CCN(Cc2ccco2)CC1)S(C)(=O)=O	44949343	GUUYNOWTERPFFA-NSHDSACASA-N	300.380	0.357	0	40	DCAB	
CC[C@@H](CO)NC(=O)c1nc(S(C)(=O)=O)n2ccccc12	95456310	ZDEXEIZTRVOVNN-VIFPVBQESA-N	311.363	0.239	0	40	DCAB	
Cn1ccc(C(=O)NCc2cc(=O)[nH]c(N3CCCC3)n2)n1	19291002	BCEHOXSRZKESNK-UHFFFAOYSA-N	302.338	0.034	0	40	DCAB	
COc1nn(C)cc1C(=O)N1CCC[C@H](Oc2ccncn2)C1	575606254	UABJVYIAVYEBMB-NSHDSACASA-N	317.349	0.902	0	40	DCAB	
O=S(=O)(N[C@H]1CCCN(C[C@@H]2CCCOC2)C1)C1CC1	1889116296	TXQQKUMPELUFBC-STQMWFEESA-N	302.440	0.959	0	40	DCAB	
Cn1cnc(C(=O)N2C[C@@H]3CC[C@H](C2)N3C(=O)c2ccco2)n1	968353187	QRTOEGXJEHYYNG-PHIMTYICSA-N	315.333	0.537	0	40	DCAB	
CC(C)[C@@H](C(=O)N[C@H](C)C(=O)O)n1nnc2ccccc2c1=O	5789827	VVOFXJZMSNYBFE-SKDRFNHKSA-N	318.333	0.578	0	40	DCAB	
COCCNS(=O)(=O)c1cc2c(cc1C)n(C)c(=O)n2C	12446825	QMNWSEDYDVHOPY-UHFFFAOYSA-N	313.379	0.110	0	40	DCAB	
Cc1ccc(CNS(=O)(=O)c2cc(C(N)=O)n(C)c2)cc1	32770576	VBMOFIMGVQLFMY-UHFFFAOYSA-N	307.375	0.911	0	40	DCAB	
Cc1nc2nc(N)nn2c(C)c1CC(=O)NCc1ccoc1	53020805	MRPFMWFKCDLNPP-UHFFFAOYSA-N	300.322	0.775	0	40	DCAB	
CCCN(CCC)Cc1c(C(=O)O)nnn1-c1nonc1N	1446126	VDUVOIKYAFWASW-UHFFFAOYSA-N	309.330	0.553	0	40	DCAB	
CCn1nc(C(=O)O[C@@H]2CCOC2=O)c2ccccc2c1=O	2664643	DBTMJCVYRHKXNH-LLVKDONJSA-N	302.286	0.889	0	40	DCAB	
CCNC(=O)COC(=O)c1ccc2c(c1)[nH]c(=O)c(=O)n2CC	6650410	WANBJSCJQDFDDR-UHFFFAOYSA-N	319.317	0.003	0	40	DCAB	
O=S1(=O)C[C@H]2NC(=S)N(Cc3ccc(F)cc3)[C@H]2C1	9485502	OQNXOTBWPVUGAS-MNOVXSKESA-N	300.380	0.681	0	40	DCAB	
Cc1nc2n(n1)[C@@H](CC(=O)Nc1ccc3c(c1)OCO3)C(=O)N2	13728545	OAPPXYORBJRRHQ-VIFPVBQESA-N	315.289	0.837	0	40	DCAB	
O=C(NCCN1CCOCC1)C(=O)Nc1ccc(Cl)cn1	20622782	LAYKINWBKLDIHQ-UHFFFAOYSA-N	312.757	0.122	0	40	DCAB	
C[C@H](CNC1=NS(=O)(=O)c2ccccc21)N1CCOCC1	27349100	BYVZAQXCNVDWII-LLVKDONJSA-N	309.391	0.446	0	40	DCAB	
CN(C(=O)CN1CCOc2ccccc21)[C@H]1CCS(=O)(=O)C1	30594469	PFCIVAJBVGQJGH-LBPRGKRZSA-N	324.402	0.531	0	40	DCAB	
C[C@H](NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)C(=O)NC1CC1	32090841	JKMHLJZEWPQVCP-RYUDHWBXSA-N	315.373	0.823	0	40	DCAB	
O=C(Cn1cccnc1=O)N1CCO[C@@H](c2ccc(F)cc2)C1	33004847	OQJQIAZLHHFCNI-CQSZACIVSA-N	317.320	0.983	0	40	DCAB	
O=C(CN1CCN(C(=O)CCc2ccco2)CC1)NC1CC1	35326304	UKYYEQJSCIPUBR-UHFFFAOYSA-N	305.378	0.635	0	40	DCAB	
Cn1nc(C(=O)N[C@@H]2CCCCNC2=O)c2ccccc2c1=O	40521764	VGRXGWHMPFCNCL-GFCCVEGCSA-N	314.345	0.332	0	40	DCAB	
COc1cc(CNC[C@@H]2CCS(=O)(=O)C2)cc2c1OCO2	42187535	FMEPWBNPZHPWNS-JTQLQIEISA-N	313.375	0.948	0	40	DCAB	
COCCOC[C@@H](O)CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	43741117	JRIGTVRHELNNNO-ILXRZTDVSA-N	322.405	0.291	0	40	DCAB	
O=C1CC[C@@H](C(=O)NCc2ccc(N3CCOCC3)nc2)CN1	48757452	ZOSFBBCIXGNOAM-CYBMUJFWSA-N	318.377	0.061	0	40	DCAB	
Cc1cc(=O)n(CC(=O)Nc2ccc3c(c2)OCCO3)c(N)n1	49410843	KQMVQNVIUFXTLP-UHFFFAOYSA-N	316.317	0.544	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCC2(C(N)=O)CCOCC2)s1	55246078	ZCVJWJAJLRGBNN-UHFFFAOYSA-N	318.420	0.617	0	40	DCAB	
Cc1nc(C)n(C[C@H]2CCCN2CC(=O)NC2CCOCC2)n1	69521578	CZRKFOKSUHELBC-OAHLLOKOSA-N	321.425	0.655	0	40	DCAB	
COCCCNC(=O)CN1CCC[C@H]1[C@H]1CCCN1C(C)=O	69705832	XVNVWOKZAYTFST-LSDHHAIUSA-N	311.426	0.614	0	40	DCAB	
CCc1ncc2c(n1)CN([C@@H](C)C(=O)N1CCOCC1)CC2	71880332	UKKGWBPTFWOPRS-LBPRGKRZSA-N	304.394	0.644	0	40	DCAB	
CC(C)C[C@H](NC(N)=O)C(=O)N1CCC[C@@H]1Cn1cccn1	75604370	NBNMXSHKOPZORY-OLZOCXBDSA-N	307.398	0.957	0	40	DCAB	
CCC1(C(=O)NCC(=O)NCc2ccc(OC)cc2)COC1	84735406	QJDLFPNUHOXMOT-UHFFFAOYSA-N	306.362	0.854	0	40	DCAB	
COC(=O)c1cccc(CCNC(=O)Nc2ncnn2C)c1	91184797	KLIJJTCSLXFTHY-UHFFFAOYSA-N	303.322	0.966	0	40	DCAB	
C[C@@H]1C[C@@H](NS(=O)(=O)c2ccc3c(c2)C(=O)NCC3)CCO1	95455543	YDNPKUFRUJJJMY-PWSUYJOCSA-N	324.402	0.818	0	40	DCAB	
COC(=O)c1cn(C2CCN(C(=O)[C@H](C)SC)CC2)nn1	95940069	QSFQFVFSNCFPKO-VIFPVBQESA-N	312.395	0.980	0	40	DCAB	
O=C(O)CN1CC[C@@H]2CN(C(=O)c3ccsc3)CCO[C@@H]2C1	96082407	WQPGTFBEAMUEFA-DGCLKSJQSA-N	324.402	0.996	0	40	DCAB	
Cn1cc(CN2C[C@@H]3C[C@H](CC(=O)N4CCC4)O[C@@H]3C2)cn1	96219629	OINQOXVASSMEPE-RRFJBIMHSA-N	304.394	0.632	0	40	DCAB	
CCN(CC(=O)NC[C@H]1CCS(=O)(=O)C1)[C@@H](C)C(C)C	96424245	YOONQVIQFPDLQN-QWHCGFSZSA-N	304.456	0.904	0	40	DCAB	
CNC(=O)[C@H]1CN(Cc2nc(-c3ccccc3)no2)CCO1	97082034	BDYBPNIJTSNNJB-GFCCVEGCSA-N	302.334	0.683	0	40	DCAB	
CCOC(=O)c1cn([C@H]2CC(=O)N(c3ccccc3)C2=O)nn1	98063834	XRXSZBANRNNPBR-LBPRGKRZSA-N	314.301	0.959	0	40	DCAB	
CN(C)C(=O)COC[C@H]1CN([C@H]2CCOC2)Cc2nccn2C1	107776151	OMIBDGUITQHWOH-KGLIPLIRSA-N	322.409	0.209	0	40	DCAB	
CN(C)S(=O)(=O)N1CC[C@H](S(=O)(=O)Cc2ccco2)C1	206695727	UTULSHWHFXSBHW-NSHDSACASA-N	322.408	0.075	0	40	DCAB	
CC(=O)N[C@@H]1CC[C@H]2Oc3ccccc3N(C(C)=O)[C@H]2[C@@H]1O	257245854	IRILKALUIMMIRL-RAEVTNRLSA-N	304.346	0.829	0	40	DCAB	
Nc1nccnc1[C@H]1CN(C(=O)CCCn2cccn2)CCO1	257256520	KLVBFXBAAWXPMS-GFCCVEGCSA-N	316.365	0.636	0	40	DCAB	
Nc1nccnc1[C@@H]1CN(S(=O)(=O)C2CCCC2)CCO1	257272962	NEQXJBDYBITDLF-NSHDSACASA-N	312.395	0.705	0	40	DCAB	
CNc1cc([C@@H]2CCCN2C(=O)CCn2cnnn2)ccn1	257274063	NJJMMIPQMCAAOX-LBPRGKRZSA-N	301.354	0.864	0	40	DCAB	
CNC(=O)[C@@]1(C)CN(C(=O)c2ccc(C(C)C)nc2O)CCO1	257279652	OHPDFUDHHCXXIO-MRXNPFEDSA-N	321.377	0.888	0	40	DCAB	
C[C@@H]1CNC[C@H]1C(=O)N[C@@H]1CCCN(CC(F)(F)F)C1=O	333810966	JIBRJIVAQSDGQB-OPRDCNLKSA-N	307.316	0.511	0	40	DCAB	
Cc1cc(C)n2nc(NC(=O)NC[C@@]3(O)CCOC3)nc2n1	534353950	UKBGQALELYSDFF-ZDUSSCGKSA-N	306.326	0.014	0	40	DCAB	
CCn1cc(CN2Cc3ccnn3[C@@H](CC(=O)NC)C2)cn1	585111687	FOYLYPOKOSCJFE-AWEZNQCLSA-N	302.382	0.793	0	40	DCAB	
Cc1c(CN2[C@@H](C)[C@H](O)[C@H](O)[C@H]2CO)[nH]c2ccc(F)cc12	585294530	HUWJQYZMNIFZMY-AKVMBCECSA-N	308.353	0.902	0	40	DCAB	
O=C(NC1CCC1)C1=NO[C@@H]2CN(C(=O)c3csnn3)C[C@H]12	1565545674	KDZWASQUOFGZHE-WCBMZHEXSA-N	321.362	0.034	0	40	DCAB	
COCCN1C(=O)CCC12CCN(C(=O)[C@@H]1[C@H]3COC[C@H]31)CC2	1565548948	MXDRJFJTLASVSO-NHAGDIPZSA-N	322.405	0.509	0	40	DCAB	
CO[C@H]1[C@H](CNC(=O)COc2ccccc2)COC[C@H]1OC	1615127396	CQKNPNWCCMTCKU-XPKDYRNWSA-N	309.362	0.858	0	40	DCAB	
CCn1ncc(C(=O)N2CC[C@H]3COCC(=O)N(C)[C@H]3C2)c1C	2037985389	IDQHVFFLTGBRSU-JSGCOSHPSA-N	320.393	0.531	0	40	DCAB	
Cc1ccc(C)c(NC(=O)CSc2nncc(=O)n2N)c1	4338051	FOOURSQUAUANIO-UHFFFAOYSA-N	305.363	0.700	0	40	DCAB	
CC(=O)O[C@H]1[C@@H]([C@@H]2COC(=S)O2)O[C@H]2OC(C)(C)O[C@@H]21	4933582	LASRVJJVNCSBHU-LRPJSKTQSA-N	304.320	0.495	0	40	DCAB	
O=C(NC[C@@H]1CCCO1)C(=O)NC[C@@H]1COC2(CCCC2)O1	5353008	XIXWZMZLNMZBQZ-NWDGAFQWSA-N	312.366	0.084	0	40	DCAB	
C[C@@H](O)CN1CC2=C(C1=O)[C@H](c1ccc(O)cc1)NC(=O)N2	8878068	FUHWWPOKRWUWRI-OQPBUACISA-N	303.318	0.223	0	40	DCAB	
C[C@@H](Cn1nnn(-c2ccccc2)c1=O)NC(=O)c1ccco1	12145880	RNGXGHPIELCSHA-NSHDSACASA-N	313.317	0.841	0	40	DCAB	
COC(=O)c1ccc(C)c(NC(=O)Cn2ccc(=O)[nH]c2=O)c1	12751446	WJBMJTLBTRKGMD-UHFFFAOYSA-N	317.301	0.270	0	40	DCAB	
CCOCCCNc1ccc(S(N)(=O)=O)cc1C(=O)O	13277114	DJTPAMSHHXBZKR-UHFFFAOYSA-N	302.352	0.871	0	40	DCAB	
CCc1cnc2c(c1NC[C@H]1CCCO1)c(=O)n(C)c(=O)n2C	22767723	FXSFABHRPPWWCP-LLVKDONJSA-N	318.377	0.786	0	40	DCAB	
Cn1ccs/c1=N\C(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O	30991427	QFFMDCWGXPXIAQ-DTRJXZAZSA-N	307.375	0.689	0	40	DCAB	
C[C@@H](Cn1cccn1)NC(=O)c1ccccc1OCC(N)=O	31400132	KUCRWMVWHMRLSU-NSHDSACASA-N	302.334	0.566	0	40	DCAB	
CCOC(=O)[C@H]1CCCN(C(=O)c2nn(C)cc2C(=O)O)C1	36615427	AOWNWMDIJXWAQH-VIFPVBQESA-N	309.322	0.534	0	40	DCAB	
CC(=O)NCCNC(=O)[C@H]1CCCN(C(=O)c2ccoc2)C1	37170406	METIVGZGXUMKTI-LBPRGKRZSA-N	307.350	0.384	0	40	DCAB	
O=C(Cn1ccc(=O)[nH]c1=O)N(Cc1cccc(F)c1)C1CC1	40498913	ARENSHYGTIHCPS-UHFFFAOYSA-N	317.320	0.867	0	40	DCAB	
O=C(Cn1cnc2ccc(F)cc2c1=O)NC[C@@H]1CCOC1	40514268	BLXDKONSOMOCCC-JTQLQIEISA-N	305.309	0.688	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)NCCc2ccccn2)cc1	44870566	LULFZYFLLGNWGW-UHFFFAOYSA-N	319.386	0.962	0	40	DCAB	
O=C(CNC(=O)[C@H]1COc2ccccc2O1)NCC(F)(F)F	57007669	SRYAMZPTTSCHBC-SNVBAGLBSA-N	318.251	0.621	0	40	DCAB	
CCC(=O)N[C@H]1CCCN(Cc2nc3c(cnn3C)c(=O)[nH]2)C1	65433608	FRQHGCPHHFJHRJ-JTQLQIEISA-N	318.381	0.147	0	40	DCAB	
CN(C)[C@H](CNC(=O)C1=NNC(=O)CC1)c1cccc(F)c1	65608192	JRQSYKVLRJAHDO-CYBMUJFWSA-N	306.341	0.811	0	40	DCAB	
C[C@@H]1C[C@@H]1C(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1	69442460	VGNGSQXYQJGLSF-XQHKEYJVSA-N	300.424	0.410	0	40	DCAB	
C[C@H](O)CN1CCN(Cc2cccc(OCC(N)=O)c2)CC1	69652610	CTLLGSPZOUPJQZ-ZDUSSCGKSA-N	307.394	0.049	0	40	DCAB	
COCCN1CCN(CC(=O)NCCc2ccccc2)CC1	69779821	TXPAPQKCPHROCY-UHFFFAOYSA-N	305.422	0.609	0	40	DCAB	
COc1ncccc1C(=O)N1CCC[C@@H](N2CCNC2=O)C1	71841711	IVPMZNQASNHYOJ-LLVKDONJSA-N	304.350	0.720	0	40	DCAB	
COc1ncccc1C(=O)N1CCN([C@H]2CCC[C@H]2O)CC1	72269401	VFHDRHREPOGCFA-UONOGXRCSA-N	305.378	0.761	0	40	DCAB	
C[C@H](C(=O)O)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1O2	72326747	YLNQQEFNRRXEJU-QLJPJBMISA-N	318.329	0.991	0	40	DCAB	
Cc1cc(C[C@@H]2COCCN(C(=O)c3cncnc3)C2)ncn1	72388314	OVJUHHGVDXOALK-ZDUSSCGKSA-N	313.361	0.906	0	40	DCAB	
CS(=O)(=O)CCC(=O)N1CCN(Cc2cccnc2)CC1	76176081	RMWLMQDCZVBRJT-UHFFFAOYSA-N	311.407	0.161	0	40	DCAB	
CCOC(=O)C1CCN(Cn2c(=O)n(C)c3ccncc32)CC1	78876008	YQVFVVLNAXCDGN-UHFFFAOYSA-N	318.377	0.968	0	40	DCAB	
Cc1nc2ccccc2c(=O)n1CC(=O)N1CCN(C)C[C@@H]1C	89729922	GEIJAJMXCJLUBO-LBPRGKRZSA-N	314.389	0.867	0	40	DCAB	
C[C@@H](Cn1cccn1)NC(=O)N(C)[C@H]1CCS(=O)(=O)C1	89904339	YKDBUIQSDMOUOW-QWRGUYRKSA-N	300.384	0.100	0	40	DCAB	
CCOC(=O)[C@](C)(O)CN1CCN(Cc2ccccn2)CC1	95943810	LBELDGAPZDGCNY-MRXNPFEDSA-N	307.394	0.513	0	40	DCAB	
CC[C@@](NC(=O)c1ccc2c(c1)nnn2C)(C(N)=O)C(C)C	96005973	RPRGIKPPJOZSPZ-HNNXBMFYSA-N	303.366	0.988	0	40	DCAB	
COCC(=O)N1CCO[C@]2(CCCN(c3cnccn3)C2)C1	96049175	YBVLYGNDMDKOBI-HNNXBMFYSA-N	306.366	0.321	0	40	DCAB	
CN(C)CC(=O)N1CCO[C@@H]2[C@@H](CNc3ncccn3)CC[C@H]21	96082562	UVLUOPDYSIHRPY-UMVBOHGHSA-N	319.409	0.456	0	40	DCAB	
CS(=O)(=O)NC[C@]12COC[C@H]1CN(C(=O)C1=CCCC1)C2	96108353	CCELNIHVJCVMRD-OCCSQVGLSA-N	314.407	0.121	0	40	DCAB	
CC(C)(CN1CCN2C(=O)C(=O)NC[C@@H]2C1)c1ccccc1	97033994	PWCDIFIBTOUGQD-CQSZACIVSA-N	301.390	0.607	0	40	DCAB	
CCCNC(=O)[C@H]1CCCN(CC(=O)NC2CCOCC2)C1	102768387	ZSXCHRFLCYBBAP-ZDUSSCGKSA-N	311.426	0.520	0	40	DCAB	
CCOc1ccc(NS(=O)(=O)C2=NN=C[C@@H]2C(=O)O)cc1	102921916	MZEJNPAQQURARJ-JTQLQIEISA-N	311.319	0.926	0	40	DCAB	
O=C(O)c1cnc(CCN2C(=O)c3ccccc3C2=O)[nH]c1=O	223178670	SKKGYHOEPPIGOQ-UHFFFAOYSA-N	313.269	0.307	0	40	DCAB	
Cn1nc(C2CC2)cc1N1CCN(C(=O)N2CCOCC2)CC1	225570739	CXTXMGIQOFWBQS-UHFFFAOYSA-N	319.409	0.872	0	40	DCAB	
O=C(NCC(=O)N1CC(n2ccnn2)C1)OCc1ccccc1	225693571	IHMNAYONVQTMRV-UHFFFAOYSA-N	315.333	0.588	0	40	DCAB	
CCc1cc(C(=O)NC[C@]2(O)CCN(c3ncccn3)C2)no1	257247904	JBCBULISZBFBQR-OAHLLOKOSA-N	317.349	0.398	0	40	DCAB	
Cc1nc[nH]c1CN1C[C@@H](O)[C@H](NC(=O)c2ccccn2)C1	257311880	ULJRIFGHRWKVFU-ZIAGYGMSSA-N	301.350	0.088	0	40	DCAB	
CN(C)c1cccc([C@@H]2CN(S(=O)(=O)N(C)C)CCO2)n1	257324729	WPWVXTUHHZLZBW-LBPRGKRZSA-N	314.411	0.327	0	40	DCAB	
C[C@@H](C(=O)N[C@H](c1ccccc1)c1nccn1C)n1cnnn1	524733336	ISZGUWLGGOJGJR-WCQYABFASA-N	311.349	0.873	0	40	DCAB	
COCCc1nsc(N2CCO[C@H](C(=O)NC3CC3)C2)n1	1889090333	CXTOZOUXFGVOJJ-JTQLQIEISA-N	312.395	0.211	0	40	DCAB	
COCCCNC(=O)c1ncn2c1CC[C@@H](C(=O)NC(C)C)C2	2055717936	JSVBQIVDBPDSAM-GFCCVEGCSA-N	322.409	0.736	0	40	DCAB	
O=C(Cn1cnnn1)N1CCC[C@]2(CCCN(CC3CC3)C2)C1	2056223764	DYAMTPHOXTVYQR-INIZCTEOSA-N	318.425	0.788	0	40	DCAB	
O=c1c2nnc3ncnn3c2ccn1-c1ccc2c(c1)OCO2	72452257	PRZAZVKYDWCCQG-UHFFFAOYSA-N	308.257	0.552	0	40	DCAB	
O=C(Cn1c(-c2ncccn2)noc1=O)NCc1ccco1	58294740	DEFXFIVOQQTYEW-UHFFFAOYSA-N	301.262	0.203	0	40	DCAB	
Cn1cc(S(=O)(=O)N2CCc3cc(C(=O)O)ccc32)cn1	36983542	SYYGFKYEYCEAEH-UHFFFAOYSA-N	307.331	0.870	0	40	DCAB	
CCN1C(=O)N/C(=C/c2ccc3c(c2)n(C)c(=O)n3C)C1=O	409230589	ZUOBPVXLYQCIAK-JXMROGBWSA-N	300.318	0.790	0	40	DCAB	
CC(C)N1C[C@@H](C(=O)NCCN2C(=O)CSC2=O)CC1=O	65430474	DQMACOYWAPSHBE-VIFPVBQESA-N	313.379	0.055	0	40	DCAB	
CNc1cc([C@H]2CN(C(=O)Cn3cccn3)CCO2)nc(C)n1	72387820	PRAVGZRNQSXVFG-CYBMUJFWSA-N	316.365	0.623	0	40	DCAB	
CNC(=O)COc1ccccc1CNC[C@H]1CN(C)CCO1	65615080	XVRRQEGSWSERDF-AWEZNQCLSA-N	307.394	0.232	0	40	DCAB	
COc1ccc(F)cc1Cn1cnc2c1c(=O)n(C)c(=O)n2C	6972429	VNAFFUKPIRXBDG-UHFFFAOYSA-N	318.308	0.630	0	40	DCAB	
Cc1cc(NC(=O)[C@H](C)N2CCO[C@H](Cn3cccn3)C2)on1	69414977	FEMMLUGHSVHJFN-STQMWFEESA-N	319.365	0.908	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(-n2cccn2)cc1	17636938	UKAJXYRNNMXPBS-GFCCVEGCSA-N	305.359	0.789	0	40	DCAB	
CN1CC[C@H](NC(=O)Cn2cnnn2)[C@@H]1c1ccc(F)c(F)c1	97031806	YJZSPVYSNXJXGG-JSGCOSHPSA-N	322.319	0.513	0	40	DCAB	
O=C1NC(=O)[C@]2(CCN(C(=O)C3(c4cccc(F)c4)CC3)C2)N1	72290637	IZVDUWONKWYAHF-MRXNPFEDSA-N	317.320	0.668	0	40	DCAB	
CC(=O)N1CC(C(=O)N[C@H](C)c2ccc3c(c2)NC(=O)CO3)C1	97105283	QTEISZOEJDGIMU-SECBINFHSA-N	317.345	0.673	0	40	DCAB	
Cc1cccc(CNC(=O)CN(C)c2ncnc3[nH]cnc23)n1	95954325	GCRMCDFQHWCNKL-UHFFFAOYSA-N	311.349	0.809	0	40	DCAB	
Cc1ccccc1CS(=O)(=O)N[C@@H]1CCS(=O)(=O)C1	74924210	FAAJSYOSBMXRLA-GFCCVEGCSA-N	303.405	0.602	0	40	DCAB	
O=c1[nH]c(=O)n(Cc2cc(=O)n3ccccc3n2)cc1Cl	76092695	KDSMGARLFPTWHN-UHFFFAOYSA-N	304.693	0.246	0	40	DCAB	
CC(C)Cn1nc2n(c(=O)c1=O)C[C@@H]1CCN(C(C)C)C[C@H]21	306125820	DCYQOTMIQJZATB-STQMWFEESA-N	306.410	0.889	0	40	DCAB	
CCOC(=O)c1cnc(N2CCOC[C@@H]2c2nc[nH]n2)nc1C	553343083	DABICWWVQIMPRO-LLVKDONJSA-N	318.337	0.658	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCNCC2(C)C)o1	515300414	FXLYFGDGZFEKEG-SNVBAGLBSA-N	315.395	0.306	0	40	DCAB	
C[C@@H]1CN(C(=O)CN2CCC[C@@H]2c2ccc(O)nn2)C[C@@H](C)O1	528792921	WDZBXDQVLXNBHO-YRGRVCCFSA-N	320.393	0.955	0	40	DCAB	
CN(C)C(=O)c1cccc([C@H]2CN(CC(N)=O)CCN2C)c1	72366604	MSWRMJGBMALJLI-CQSZACIVSA-N	304.394	0.162	0	40	DCAB	
O=C(/C=C/c1ccc2c(c1)OCO2)N[C@H]1CCS(=O)(=O)C1	44873604	JAIJHJYOIISBJG-FWEMWIAWSA-N	309.343	0.732	0	40	DCAB	
O=C(NCCn1c(=O)[nH]c2ccsc2c1=O)c1ccoc1	225805920	SRMFPBJLNDFSKY-UHFFFAOYSA-N	305.315	0.774	0	40	DCAB	
COc1ncccc1CN1CCC2(CC1)CN(C)C(=O)CO2	96201342	PUHLEDLYTNIOHC-UHFFFAOYSA-N	305.378	0.913	0	40	DCAB	
CCOC(=O)[C@@H]1CCCN(S(=O)(=O)N2CCCCC2)C1	35220079	DWLYSGKIEPPDHN-GFCCVEGCSA-N	304.412	0.992	0	40	DCAB	
O=C(NCC1CC1)[C@H]1C[C@@H]2CCN(c3ncccn3)C[C@@H]2O1	96043150	NNKMVIYUNLRQDT-MJBXVCDLSA-N	302.378	0.987	0	40	DCAB	
CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3cccs3)C[C@@H]2N1C(C)=O	96182773	RAXGZFHJXILYAR-UTUOFQBUSA-N	321.402	0.556	0	40	DCAB	
Cc1nnc(C[C@H]2C[C@H]3CN(C(=O)c4cnccn4)C[C@H]3O2)o1	96218422	DHELEBLREYPHMO-DMDPSCGWSA-N	315.333	0.640	0	40	DCAB	
Cn1nccc1CNC(=O)c1ccccc1-n1cc(CN)cn1	257231154	GFNSATYDKVXTLU-UHFFFAOYSA-N	310.361	0.995	0	40	DCAB	
CNC(=O)[C@H]1CN(C)CCN(C(=O)CCc2cccnc2)C1	257275903	NRLPKZZLMUPHBP-AWEZNQCLSA-N	304.394	0.150	0	40	DCAB	
CNC(=O)[C@H]1CN(C)CCN(C(=O)c2ccc(OC)c(F)c2)C1	257259232	KXKSMYPSRYFETN-LBPRGKRZSA-N	323.368	0.584	0	40	DCAB	
CN(C)C(=O)c1cccc(C2CCN([C@@H]3COC[C@H]3O)CC2)n1	257250501	JMTYXITYQJLFHZ-HZPDHXFCSA-N	319.405	0.723	0	40	DCAB	
Cn1cc(CN2CC[C@H](c3[nH]ncc3S(C)(=O)=O)C2)cn1	257295963	RAPVQWHOMQDMQZ-NSHDSACASA-N	309.395	0.536	0	40	DCAB	
O=C(Cn1ccnc1)N1CCOC[C@@H]1CCc1cnccn1	257282505	OTZGRMTUSNMAFF-AWEZNQCLSA-N	301.350	0.533	0	40	DCAB	
O=C(c1cnc(O)nc1O)N1CCC[C@@H](Cc2ccn[nH]2)C1	257283790	OZWGAUJYACFHPD-VIFPVBQESA-N	303.322	0.706	0	40	DCAB	
Cc1cc(C[C@H]2COCCN(C(=O)c3c[nH]cn3)C2)ncn1	257205101	AXRJBMUZNGHHCX-GFCCVEGCSA-N	301.350	0.839	0	40	DCAB	
Cn1nncc1C(=O)N1CCS(=O)(=O)C[C@@H]1C(C)(C)C	905905655	YTYKGHILWHBUTE-SNVBAGLBSA-N	300.384	0.100	0	40	DCAB	
CN(Cc1cnn(C)c1)S(=O)(=O)c1ccc(C(N)=O)cc1	44889501	ZFUJUESUXGFABW-UHFFFAOYSA-N	308.363	0.340	0	40	DCAB	
O=S(=O)(NCCCN1CCOCC1)c1ccc(F)cc1	19807815	UVVURTZXLXRGBZ-UHFFFAOYSA-N	302.371	0.826	0	40	DCAB	
Cc1cc(C)n2c(CN3CCN4C(=O)NC[C@@H]4C3)cnc2n1	91864697	NQXVOCMSIJIUPL-GFCCVEGCSA-N	300.366	0.556	0	40	DCAB	
CCOC(=O)c1cn(C)c2c1C(O)=C(C(=O)OC)CC(=O)N2	5837025	NCZPSHLUVBSCMR-UHFFFAOYSA-N	308.290	0.986	0	40	DCAB	
O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1cccc2c(=O)[nH][nH]c(=O)c12	13218483	CGWOFLNMBFNSFA-ZTCHHREXSA-N	323.308	0.528	0	40	DCAB	
Cn1c(=O)c2c(nc(OCC3CCCCC3)n2C)n(C)c1=O	17420207	BBNKAUMJPWKIPE-UHFFFAOYSA-N	306.366	0.930	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1	415559	UZDGGSRRIPNXOD-UHFFFAOYSA-N	304.393	0.378	0	40	DCAB	
CN1CCCC[C@]2(CN(C(=O)c3cscn3)CCO2)C1=O	2037984956	SWSVFFHFQGRAOY-AWEZNQCLSA-N	309.391	0.997	0	40	DCAB	
COCc1noc(Cn2ncc(N3CCCCC3)cc2=O)n1	20455345	GQIPTIFFBBEWLA-UHFFFAOYSA-N	305.338	0.811	0	40	DCAB	
COCCNc1nc2nnnn2c2sc3c(c12)CCN(C)C3	20518192	VUWUUNZUDISLNX-UHFFFAOYSA-N	319.394	0.780	0	40	DCAB	
Cn1ncc(C(=O)O)c1C(=O)Nc1ccc(-n2cncn2)cc1	20616719	ORDYWIQJAPQKBS-UHFFFAOYSA-N	312.289	0.951	0	40	DCAB	
CN(C(=O)c1cc(=O)[nH]c2ccccc12)[C@H]1CCS(=O)(=O)C1	32780635	ZQOKQWSGAGVFEK-JTQLQIEISA-N	320.370	0.787	0	40	DCAB	
CCn1cnnc1CNC(=O)NC[C@H](O)c1ccc(OC)cc1	41451639	SKSXSKVCNXUXQK-ZDUSSCGKSA-N	319.365	0.839	0	40	DCAB	
Cn1cccc1C(=O)NCCNC(=O)c1cccc(C(N)=O)c1	23099679	IAGZCODLRWEACT-UHFFFAOYSA-N	314.345	0.284	0	40	DCAB	
CCOC(=O)COc1ccc(/C=C(/C#N)C(=O)NC(N)=O)cc1	6954967	ZLFJQXSKFRLJLD-XFFZJAGNSA-N	317.301	0.730	0	40	DCAB	
COCC(=O)N1CC[C@H](N(C)Cc2cccnc2)C[C@@H]1C(=O)O	107214561	LCZLOIUGXBTNBX-UONOGXRCSA-N	321.377	0.604	0	40	DCAB	
O=C(NCc1cccc(Cn2ccnc2)c1)[C@H]1COCCO1	24753121	MDSDNZQXHIGJLT-OAHLLOKOSA-N	301.346	0.963	0	40	DCAB	
C[C@H](NC(=O)NCCNC(=O)c1ccc(F)cc1)C(=O)N(C)C	56835136	OGHVHBFTFITHCB-JTQLQIEISA-N	324.356	0.331	0	40	DCAB	
Nc1nc(Cl)cc(N2CCN(C(=O)[C@@H]3CCCO3)CC2)n1	58670050	ZPQFFLQQJOIGQO-VIFPVBQESA-N	311.773	0.540	0	40	DCAB	
Cc1nc(CN2C[C@H](C(=O)N3CCCCO3)[C@H]3OCC[C@H]32)c[nH]1	108524674	ATWDPEMEVYMUJD-RRFJBIMHSA-N	320.393	0.861	0	40	DCAB	
O=C(Cc1ccccc1)N[C@H](CCCP(=O)(O)O)C(=O)O	2139855	XIXARRXCSHROMO-LLVKDONJSA-N	315.262	0.756	0	40	DCAB	biogenic
CN1C[C@@H](C(=O)N2CCN(Cc3ccccc3F)CC2)CC1=O	28427630	CEEMOTOOIXPUNA-AWEZNQCLSA-N	319.380	0.948	0	40	DCAB	
Cc1cccn2c(=O)c(C=O)c(N[C@H]3CCS(=O)(=O)C3)nc12	4087389	HGZYJYYFRWBBNS-JTQLQIEISA-N	321.358	0.414	0	40	DCAB	
C[C@H](O)Cn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C	4318042	QCFRUTCJCQNDJH-JTQLQIEISA-N	321.381	0.185	0	40	DCAB	
Cc1nc(C2(NCC(=O)N3CCNC(=O)C3)CCCCC2)no1	65543034	YBDFKZBYHIZVTJ-UHFFFAOYSA-N	321.381	0.085	0	40	DCAB	
C[C@H](Nc1cccc(C(=O)NC2CC2)c1)C(=O)N1CCNC1=O	8026916	PTTYFVHXZDKROW-JTQLQIEISA-N	316.361	0.931	0	40	DCAB	
Cc1cnn(C[C@H]2CCCN2C(=O)CN2CSCC2=O)c1	70036559	FLYWUCAIVFUNHG-GFCCVEGCSA-N	308.407	0.715	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)NCCCOCC2CC2)C[C@@H](C)O1	69415029	MQSLICUULJYTFQ-TXEJJXNPSA-N	306.428	0.747	0	40	DCAB	
Cc1nc(CN2CCC[C@@H](NCCCN3CCCC3=O)C2)no1	69875041	MXFHVXQKXKLAKG-CQSZACIVSA-N	321.425	0.945	0	40	DCAB	
CN1CCN2C[C@@H](NC(=O)c3scc4c3OCCO4)C[C@H]2C1	67965015	UVYFTXJZRZWTCX-QWRGUYRKSA-N	323.418	0.637	0	40	DCAB	
O=C1OCCN1CCN1CCN(C[C@H](O)c2ccccc2)CC1	71864082	ZDXQANUNAHDDPW-INIZCTEOSA-N	319.405	0.790	0	40	DCAB	
c1cnnc(N2CCC[C@H]2CNCc2nnnn2C2CC2)c1	71859899	MDOBTLIBQNQLLM-LBPRGKRZSA-N	300.370	0.557	0	40	DCAB	
CN(C)C(=O)CN(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1	95977256	INKKLPUNJNRTJF-CYBMUJFWSA-N	302.440	0.896	0	40	DCAB	
O=C(Cn1ccnc1)NC[C@@H](O)COc1ccc(F)c(F)c1	89769926	WIOJOFFLLGPKCV-SNVBAGLBSA-N	311.288	0.717	0	40	DCAB	
COCCCNC(=O)CN(c1cccc(C)c1)S(C)(=O)=O	22273084	IIEMZLAKPDSINE-UHFFFAOYSA-N	314.407	0.914	0	40	DCAB	
Cc1cc(=O)c(OCC(=O)Nc2cccn3nnnc23)c[nH]1	524735613	NLMVAJLPYBWPSJ-UHFFFAOYSA-N	300.278	0.139	0	40	DCAB	
CCS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(N)COC	218149370	OIQCYFAQKFLRSR-IHRRRGAJSA-N	313.375	0.660	0	40	DCAB	
Cc1nn(-c2ccc3nncn3n2)c(N)c1[C@@H](O)C(F)(F)F	79478548	VTSYRMMTKZSYIB-SECBINFHSA-N	313.243	0.796	0	40	DCAB	
COC(=O)c1ccc(C(=O)N[C@H]2CC(=O)N(C3CC3)C2)cc1	75158418	FPPPXXSZHHFEES-LBPRGKRZSA-N	302.330	0.966	0	40	DCAB	
CCCCS(=O)(=O)NC[C@H]1COCc2c(C)nnn2C1	96199371	DXPCLOBICKBCDU-LLVKDONJSA-N	302.400	0.452	0	40	DCAB	
O=C(Cc1nc2ncccn2n1)N1CCCN(CC(F)F)CC1	534309299	BANIQJPRBCJRJB-UHFFFAOYSA-N	324.335	0.466	0	40	DCAB	
CNS(=O)(=O)[C@@H]1CCCN(Cc2cc(OC)cc(C)n2)C1	535285872	JOLPKWOGJUFVJU-CQSZACIVSA-N	313.423	0.912	0	40	DCAB	
O=C([C@@H]1CCCO1)N1CCCn2c(nnc2Cn2ccnc2)C1	96259655	FYAXMHJWBDTBAW-LBPRGKRZSA-N	316.365	0.434	0	40	DCAB	
COC(=O)CC(C)(C)C(=O)NC[C@H]1CCCN1S(C)(=O)=O	252496747	PQVFOYZMKZEZSS-SNVBAGLBSA-N	320.411	0.116	0	40	DCAB	
Cc1nccc(CN2CC[C@H](O)[C@@H](NC(=O)C(C)C)CC2)n1	257236673	HDEFNHBOLJGJHG-GJZGRUSLSA-N	306.410	0.883	0	40	DCAB	
Cc1ccnc([C@H]2CN(C(=O)Cc3nonc3C)CCO2)n1	257226124	FJFQTHCOKUPJKZ-GFCCVEGCSA-N	303.322	0.619	0	40	DCAB	
CN(CC(=O)N1CCC[C@H](C(=O)O)C1)C(=O)[C@@H]1CCCOC1	262210633	PSQJVBJTPXWIBV-NWDGAFQWSA-N	312.366	0.195	0	40	DCAB	
O=C(c1ccc(=O)[nH]n1)N1CCC(Oc2ccccn2)CC1	90607471	AHQSPAADWIGJRQ-UHFFFAOYSA-N	300.318	0.849	0	40	DCAB	
CCN1CCC[C@H]1CNC(=O)[C@@H]1CCCCN1S(C)(=O)=O	44869192	UTEBLFAJAZHTCT-STQMWFEESA-N	317.455	0.401	0	40	DCAB	
O=C(NC[C@@H]1COCCO1)N1CCN(c2ccccc2O)CC1	57082835	CTPQQBQOZKMCQA-CYBMUJFWSA-N	321.377	0.639	0	40	DCAB	
COCC(=O)NC[C@H](Cc1cccc(F)c1)N1CCNC1=O	85467646	GEGOTKJZYNRSQN-ZDUSSCGKSA-N	309.341	0.525	0	40	DCAB	
Cc1nc(N)n(CC(=O)NCCc2ccccc2)c(=O)c1C	12743341	UEOISMXFHGBESD-UHFFFAOYSA-N	300.362	0.801	0	40	DCAB	
COC(=O)[C@@]1(C)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(C)C(=O)[C@@H]21	19460635	LTCQVMPLFLONCN-BUWBCJGYSA-N	320.320	0.633	0	40	DCAB	
COc1cncc(O[C@H]2CCN(C(=O)N3CCOCC3)C2)n1	225396369	FDMJTZSTMKUIMP-NSHDSACASA-N	308.338	0.391	0	40	DCAB	
Cn1cc(C(=O)N2CCC[C@@H](Oc3ncc(Cl)cn3)C2)nn1	575604700	DDRSXGCMONWBNN-SNVBAGLBSA-N	322.756	0.942	0	40	DCAB	
COc1cccc(-c2noc(CN3CCN(CCO)CC3)n2)c1	22943227	VRAPDHPWZQNXLY-UHFFFAOYSA-N	318.377	0.855	0	40	DCAB	
CS(=O)(=O)CCC(=O)N1CC[C@H](O)[C@@H]1Cc1ccccc1	1565548090	QVALIQHJXGERBT-KBPBESRZSA-N	311.403	0.626	0	40	DCAB	
O=C1O[C@@H](C(=O)NCCNc2ncccn2)Cc2ccccc21	40535555	OHNYMIISJNORAY-CYBMUJFWSA-N	312.329	0.786	0	40	DCAB	
CC[C@@H](CO)NC(=O)c1nn(-c2ccc(C)cc2)nc1CO	21172712	DGRRCFJIRWPQAV-NSHDSACASA-N	304.350	0.569	0	40	DCAB	
O=c1cc2c(nn1CN1CCN(c3ncccn3)CC1)CCC2	72404387	RIGYLSUAVLXEHG-UHFFFAOYSA-N	312.377	0.302	0	40	DCAB	
CS(=O)(=O)NCCCCCCCCNS(C)(=O)=O	2748956	DIBLBSFGOMETPG-UHFFFAOYSA-N	300.446	0.425	0	40	DCAB	
Cc1cccc(CCC(=O)NC2CCN(CC(N)=O)CC2)c1	43122284	MAJSHJNNNSYNPQ-UHFFFAOYSA-N	303.406	0.994	0	40	DCAB	
COC(=O)c1cc(-c2cccnc2)nc2c1c(=O)[nH]c(=O)n2C	12527537	XQUBFKBKNNDOKJ-UHFFFAOYSA-N	312.285	0.470	0	40	DCAB	
COCCN(CC(N)=O)S(=O)(=O)c1ccc(C)c(C)c1	58191138	NBAUUZXWKDFQAB-UHFFFAOYSA-N	300.380	0.426	0	40	DCAB	
C[C@@H]1CN(S(=O)(=O)N(C)Cc2cnn(C)c2)C[C@@H](C)O1	44895824	RZSJGWZZGXPFAR-GHMZBOCLSA-N	302.400	0.206	0	40	DCAB	
COC(=O)c1ccc(S(=O)(=O)N(C)CC(N)=O)c(Cl)c1	58281056	CDLIPMYLQCTYEN-UHFFFAOYSA-N	320.754	0.232	0	40	DCAB	
C[C@H](Cn1cccn1)NC(=O)NC[C@@H](O)CN1CCCCC1	44954804	QNBJXQBGXSFXFL-ZIAGYGMSSA-N	309.414	0.418	0	40	DCAB	
COC(=O)[C@@]1(C(F)(F)F)N=C(C)OC(N2CCOCC2)=N1	2353815	GOKFDLGSURIVBD-SNVBAGLBSA-N	309.244	0.555	0	40	DCAB	
Cn1cc(C(=O)NC2CCN(C[C@H](O)C(F)(F)F)CC2)cn1	97141586	BCPMHCUYWOVFSK-NSHDSACASA-N	320.315	0.538	0	40	DCAB	
CC(C)NC(=O)CCNC(=O)NCCNC(=O)c1ccccc1	45559541	DCZDCJYYXZCOLE-UHFFFAOYSA-N	320.393	0.630	0	40	DCAB	
COC(=O)C(C)(C)NC(=O)Cn1nc(C)c2ccccc2c1=O	46217664	ZHCQEKJHZPBFGO-UHFFFAOYSA-N	317.345	0.773	0	40	DCAB	
CNC(=O)CN1CCC(NC(=O)Nc2cccnc2OC)CC1	48353916	FQUGNKRFMOYXFJ-UHFFFAOYSA-N	321.381	0.422	0	40	DCAB	
CCN1C[C@H](C(=O)NCc2ccnc(-n3cccn3)c2)CC1=O	48340656	VIDAJMCIEXWDCM-CYBMUJFWSA-N	313.361	0.752	0	40	DCAB	
CCOC(=O)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O	6497450	DKAPKOSBJGTIEI-UHFFFAOYSA-N	312.303	0.104	0	40	DCAB	
CCNC(=O)NC(=O)[C@H](Sc1nnnn1C)c1ccccc1	6589953	USBJJAWZEVXXAU-SNVBAGLBSA-N	320.378	0.889	0	40	DCAB	
CNC(=O)NC(=O)[C@@H](C)Sc1nc2ccccc2c(=O)n1C	6587378	CFATUSFXEFMFOV-MRVPVSSYSA-N	320.374	0.870	0	40	DCAB	
CS[C@]1(NCc2ccc3c(c2)OCO3)NN=C(C)C(=O)N1	19793763	XVYLCVRNQZUMDY-ZDUSSCGKSA-N	308.363	0.575	0	40	DCAB	
CCCn1nc(C(=O)O)c2c1CC[C@H](NCCNC(C)=O)C2	67919661	XDKXBJPKMYTIRR-NSHDSACASA-N	308.382	0.574	0	40	DCAB	
O=C1NCCN1C1CCN(C[C@H](O)COc2ccccc2)CC1	69374038	RFTGXJCBZRCUMA-HNNXBMFYSA-N	319.405	0.916	0	40	DCAB	
Cc1cnn(C[C@@H]2CN(CC(=O)Nc3cccnc3)CCO2)c1	69451648	XTELLYKHAFEHOJ-HNNXBMFYSA-N	315.377	0.926	0	40	DCAB	
NC(=O)[C@H]1CCCN1Cc1nc(-c2ccc3c(c2)OCO3)no1	69557543	PHBJOQNIEXWREX-SNVBAGLBSA-N	316.317	0.915	0	40	DCAB	
C[C@@H](O)CN1CCN([C@H](C(=O)N(C)C)c2ccccc2)CC1	71877430	LRYZNOTXXUKNOG-ZBFHGGJFSA-N	305.422	0.814	0	40	DCAB	
COC(=O)c1ccc(C(=O)N[C@@](C)(CC(C)C)C(N)=O)nc1	71896846	KCOKORSJLAHAQZ-HNNXBMFYSA-N	307.350	0.888	0	40	DCAB	
Cc1nnc2ccc(N3CCN([C@H]4C[C@@H](C)OC4=O)CC3)nn12	71863796	OLEQIGRMHQVMRX-PWSUYJOCSA-N	316.365	0.259	0	40	DCAB	
CC(C)(C)C1CCN(S(=O)(=O)NCC2(CO)COC2)CC1	92015564	IINDILLBSZQLCY-UHFFFAOYSA-N	320.455	0.588	0	40	DCAB	
CC(=O)N1CCC[C@H]1[C@H]1CCCN1CC(=O)N1CCOCC1	71880510	NKYWBHUHENTBKI-CABCVRRESA-N	309.410	0.321	0	40	DCAB	
CN(C(=O)c1cc2c([nH]c1=O)CCC2)[C@@H]1CCS(=O)(=O)C1	83855729	BTZDYYVGYIJIOK-SNVBAGLBSA-N	310.375	0.123	0	40	DCAB	
Cc1cncc(C(=O)NC[C@H](Cc2cnn(C)c2)C(N)=O)c1	95450665	SIMBGHIFEKHAMH-LBPRGKRZSA-N	301.350	0.198	0	40	DCAB	
COc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(OC)c1O	408592216	LSLDIJDGTYFLCO-FPYGCLRLSA-N	322.273	0.387	0	40	DCAB	
O=C(NC[C@@H]1CN(C(=O)c2cocn2)CCCO1)c1cocn1	1019550620	WVEATCNBDSFBPR-SNVBAGLBSA-N	320.305	0.324	0	40	DCAB	
C[C@@H](CNC(=O)c1ccc(-n2ccnc2)nc1)N1CCOCC1	47510126	VQDMIIFBIVIRJP-ZDUSSCGKSA-N	315.377	0.718	0	40	DCAB	
Cc1nc(O)cc([C@H]2CN(C(=O)Cn3ccnc3C)CCO2)n1	257280010	OJCHSJVSRCIMDF-CYBMUJFWSA-N	317.349	0.596	0	40	DCAB	
CCCn1c(N)c(C(=O)CN2C[C@@H](C)OC[C@H]2C)c(O)nc1=O	253531062	HFPQRHRVRTWINY-NXEZZACHSA-N	324.381	0.233	0	40	DCAB	
Nc1nccnc1[C@H]1CN(C(=O)CN2CCCCC2)CCO1	257264629	LVJDVQQKVCBDLH-GFCCVEGCSA-N	305.382	0.445	0	40	DCAB	
Cc1cc(-c2cnc(C[C@H]3CCN(S(C)(=O)=O)C3)cn2)[nH]n1	257223983	DZTUUORRZIAGMN-LLVKDONJSA-N	321.406	0.999	0	40	DCAB	
CC(=O)Nc1nnc(S(=O)(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)s1	260813129	PTLFUSCQMKDKAV-XHNCKOQMSA-N	316.408	0.963	0	40	DCAB	
CN1c2ccc(NC(=O)c3nc[nH]n3)cc2N(C)S1(=O)=O	390827448	HCXZAMKAQIZINQ-UHFFFAOYSA-N	308.323	0.188	0	40	DCAB	
Cc1ccccc1S(=O)(=O)N1Cc2ncn(C)c2C[C@@H]1CO	585095015	ZUCDUWVIPOWRMC-GFCCVEGCSA-N	321.402	0.836	0	40	DCAB	
Cc1cccc(N(CCC(N)=O)CC(=O)N2CCNC2=O)c1	69570244	CKWYTKCRODTDAB-UHFFFAOYSA-N	304.350	0.229	0	40	DCAB	
Cn1ccnc(N2CCC(Oc3ncc(F)cn3)CC2)c1=O	1776009455	MYFFFUJNKQICSB-UHFFFAOYSA-N	305.313	0.757	0	40	DCAB	
NS(=O)(=O)c1ccc(CNC(=O)c2ccc[nH]c2=O)s1	40216688	ATSQPRJGAKJVMX-UHFFFAOYSA-N	313.360	0.014	0	40	DCAB	
CCn1c(=O)n(CC(=O)NC[C@H]2CCOC2)c2ccccc21	41370805	WLCNHHRMKPQRIJ-GFCCVEGCSA-N	303.362	0.976	0	40	DCAB	
O=S(=O)(NCC1(N2CCSCC2)CCOCC1)C1CC1	1888853773	OHZKPSQMTWPRFE-UHFFFAOYSA-N	320.480	0.666	0	40	DCAB	
COc1ccc(-c2noc(C(=O)NCCCO)n2)cc1OC	12391584	OQYICKWUYVWLAY-UHFFFAOYSA-N	307.306	0.866	0	40	DCAB	
O=C(NCCn1nnn(-c2cccs2)c1=O)c1ccccn1	19400344	JDORJUTXXJRNAG-UHFFFAOYSA-N	316.346	0.316	0	40	DCAB	
O=C1N[C@]2(CCSC2)C(=O)N1C[C@@H](O)COc1ccccc1	24096841	IXUYFPKIRPFBRI-ABAIWWIYSA-N	322.386	0.854	0	40	DCAB	
CN(C)C[C@H]1CO[C@]2(COCCN(C(=O)c3cc[nH]c3)C2)C1	1565544351	IQUIAZHWUJZADX-XJKSGUPXSA-N	307.394	0.824	0	40	DCAB	
COc1cccc(CC(=O)N2CC(N3C(=O)[C@H]4C[C@H]4C3=O)C2)c1	585387357	QLBQOPIDCJVNPN-OKILXGFUSA-N	314.341	0.453	0	40	DCAB	
COCCN1CC2=C(C1=O)[C@H](c1ccc(O)cc1)NC(=O)N2	8878129	CTSDLDZFRIZACQ-ZDUSSCGKSA-N	303.318	0.489	0	40	DCAB	
Cc1cccc(OCCNC(=O)NCCNS(C)(=O)=O)c1	31034369	ADACZBZKZWCWHY-UHFFFAOYSA-N	315.395	0.222	0	40	DCAB	
COc1ccc(OC)c(CNS(=O)(=O)N2CCOCC2)c1	40493335	STSRSZODVIVXEF-UHFFFAOYSA-N	316.379	0.370	0	40	DCAB	
CN(CC1CC1)C(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C	40555163	VQAMNQJKXFIKCU-UHFFFAOYSA-N	302.334	0.114	0	40	DCAB	
CCCNC(=O)NC(=O)COc1ccc(OC)cc1C(N)=O	51970750	BBXAQQAOMBHKTD-UHFFFAOYSA-N	309.322	0.409	0	40	DCAB	
CC(=O)N1CCC[C@@H]1C(=O)O[C@H](C)C(=O)Nc1cc(C)on1	32776135	QJMYSPDRANPZME-MWLCHTKSSA-N	309.322	0.864	0	40	DCAB	
CC(=O)N[C@H]1[C@@H]([C@@H]2COC(C)(C)O2)O[C@H]2OC(C)(C)O[C@@H]21	4530916	ARBXTIYDTCGPSN-HGCLJGPKSA-N	301.339	0.519	0	40	DCAB	
C/C(NCc1ccc2c(c1)OCO2)=C1\C(=O)NC(=O)N(C)C1=O	8554101	DUFWDHWYTSCRGW-WQLSENKSSA-N	317.301	0.487	0	40	DCAB	
COc1ccccc1N1CCN(c2ccc3nnnn3n2)CC1	8726857	JRSVESCZQWQKBC-UHFFFAOYSA-N	311.349	0.855	0	40	DCAB	
C[C@H](NC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C)C1CC1	12818362	WNYARPPWMKWLFU-QMMMGPOBSA-N	302.334	0.161	0	40	DCAB	
CCOC(=O)CN1CCS(=O)(=O)c2c(F)c(F)nc(F)c21	13727181	RECGLVCSLKHJEE-UHFFFAOYSA-N	324.280	0.656	0	40	DCAB	
Cc1ccc([C@@H]2NC(=O)NC3=C2C(=O)N(CCCO)C3)cc1	14113970	KKNBYLWKGJWRNH-AWEZNQCLSA-N	301.346	0.828	0	40	DCAB	
C[C@H](OC(=O)CC[C@@H]1NC(=O)NC1=O)C(=O)Nc1ccccc1	19001595	UUNWXPMOJTYZCF-ONGXEEELSA-N	319.317	0.545	0	40	DCAB	
NC(=O)C1CCN(C(=O)CNC(=O)Cc2ccccc2)CC1	22407305	VZTVCTSSAZOCBX-UHFFFAOYSA-N	303.362	0.069	0	40	DCAB	
COCCN1C(=O)C[C@H](N2CCN(c3ccccc3)CC2)C1=O	24529024	QKNUBEYWOFTHRD-HNNXBMFYSA-N	317.389	0.583	0	40	DCAB	
Cn1c(=O)n(CCC(=O)NC[C@H]2CCOC2)c2ccccc21	41370035	XPXQKNPFAMYJAY-GFCCVEGCSA-N	303.362	0.883	0	40	DCAB	
Cc1cc(C)n(C[C@H](C)CNC(=O)[C@H](C)S(C)(=O)=O)n1	44953243	YOYXBACWDCIHFV-SKDRFNHKSA-N	301.412	0.685	0	40	DCAB	
CN1CCN(c2cc(CNC(=O)N3CCOCC3)ccn2)CC1	45846082	FJBWHPMFXCHVJN-UHFFFAOYSA-N	319.409	0.375	0	40	DCAB	
CCCn1nc(C(=O)N2CCC(CNC(C)=O)CC2)ccc1=O	48278298	VYZCMPPFOOEBAK-UHFFFAOYSA-N	320.393	0.642	0	40	DCAB	
CN(C)C1(CNC(=O)N[C@@H]2CCS(=O)(=O)C2)CCCCC1	53507723	YFPSQWFNNCVRCK-GFCCVEGCSA-N	317.455	0.737	0	40	DCAB	
Cc1nc(N2CCCN(S(C)(=O)=O)CC2)c2cnn(C)c2n1	54056517	QKYRADDXEXLOFW-UHFFFAOYSA-N	324.410	0.143	0	40	DCAB	
CCCNC(=O)CCNCc1c(C)nn(C)c1N1CCOCC1	65475085	WDODUKWMANSZGJ-UHFFFAOYSA-N	323.441	0.571	0	40	DCAB	
CC(C)c1noc(CCC(=O)N2CCCN(CC(N)=O)CC2)n1	65495483	KVISBHKCLNOYIR-UHFFFAOYSA-N	323.397	0.145	0	40	DCAB	
CCNC(=O)NC(=O)[C@H](C)N(C)CC(=O)Nc1cccc(C)n1	65609377	RNLILYKJAFSSFS-NSHDSACASA-N	321.381	0.495	0	40	DCAB	
O=C(CN1CSCC1=O)NC[C@]1(O)CCCc2ccccc21	66931553	AZGJEGWBXPGSIH-MRXNPFEDSA-N	320.414	0.860	0	40	DCAB	
COc1ccc(COCC(=O)N2CCC[C@@H](C(N)=O)C2)cc1	69517493	CNTSFHJOFNIFFT-CYBMUJFWSA-N	306.362	0.936	0	40	DCAB	
COc1cc2c(=O)n(C(C)C)c(=O)n(CC(N)=O)c2cc1OC	71279571	DACJWFSECOYTPN-UHFFFAOYSA-N	321.333	0.247	0	40	DCAB	
C[C@H](C(N)=O)N1CCN(C(=O)CN2CCc3ccccc32)CC1	71821804	URIIJWROSNPJOE-CYBMUJFWSA-N	316.405	0.067	0	40	DCAB	
Cn1cc([C@@H]2C[C@H]2C(=O)N2CCC[C@H](n3cncn3)C2)cn1	72272134	XOOVLCUJNVYJQS-MELADBBJSA-N	300.366	0.979	0	40	DCAB	
CCn1ccnc1CN1CCN(C[C@H]2CN(C)CCO2)CC1	72279888	NPTCDKCRTPUZGW-OAHLLOKOSA-N	307.442	0.351	0	40	DCAB	
CCc1ccc(CN2CCN(C(=O)c3nc(=O)[nH][nH]3)CC2)s1	72291939	CHOFDMLGRIHICC-UHFFFAOYSA-N	321.406	0.680	0	40	DCAB	
Cc1nn(C)cc1C(=O)N1CCN(C2=NC[C@@H](C)S2)CC1	73117965	AZPOWPRKGMJGHF-SNVBAGLBSA-N	307.423	0.978	0	40	DCAB	
O=C(N[C@H]1CCSC1=O)c1ccc(N2CCOCC2)nn1	75172737	PYDATSZAMLFHTO-JTQLQIEISA-N	308.363	0.075	0	40	DCAB	
C[C@@H]1CN(C(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)C[C@@H]1N(C)C	76050927	HLVXECUUTVUYEA-UPJWGTAASA-N	317.455	0.067	0	40	DCAB	
O=C(NCCS(=O)(=O)N1CCSCC1)C1CCCC1	78619052	XDFKOZSMLHZDPM-UHFFFAOYSA-N	306.453	0.671	0	40	DCAB	
Cc1cc(C)nc(N2CCC(C(=O)NCCN(C)C)CC2)n1	79482236	GCYUBMJLBDXLLA-UHFFFAOYSA-N	305.426	0.988	0	40	DCAB	
CCc1n[nH]c([C@H]2CN(C(=O)c3cnc(C)cn3)CCO2)n1	83830048	GPNBOKRCNNJMKI-LLVKDONJSA-N	302.338	0.679	0	40	DCAB	
CC[C@H]1CN(C(=O)NCc2ccc(-n3cncn3)nc2)CCO1	89949256	WXBFMYUFFZTAQS-ZDUSSCGKSA-N	316.365	0.983	0	40	DCAB	
O=C(Cn1cc(C(=O)O)ccc1=O)Nc1ccsc1C(=O)O	95471817	FKVDMTITTSSFOQ-UHFFFAOYSA-N	322.298	0.945	0	40	DCAB	
CC(C)(C)OC(=O)[C@@](C)(O)CNC(=O)NCC(F)(F)F	95943931	SKNBWSDJMGTWFO-JTQLQIEISA-N	300.277	0.941	0	40	DCAB	
CCn1nnc2c1[C@H](COC)CN(C(=O)c1ccncn1)C2	96045521	QTKNTIRNIYCFJD-JTQLQIEISA-N	302.338	0.474	0	40	DCAB	
Cc1cc(C(=O)N2C[C@H]3OCC(=O)N(CC4CC4)[C@@H]3C2)no1	96246347	QINQLLNFAAJIPI-CHWSQXEVSA-N	305.334	0.445	0	40	DCAB	
CCCn1[nH]cc/c1=N\C(=O)CN1CCN(C[C@@H](C)O)[C@H](C)C1	100892186	DCGKJTGVDCTDSW-FTKQKGMFSA-N	323.441	0.040	0	40	DCAB	
CS(=O)(=O)NC1CC2(CCN(C(=O)C3CCOCC3)C2)C1	108525466	DKKLJUOFEGOCHN-UHFFFAOYSA-N	316.423	0.343	0	40	DCAB	
Cc1cc(C)n(CC(=O)N(C)[C@@H]2CC[C@@H](N3CCCC3)[C@@H]2O)n1	257273008	NEWUQYCMIBTAKB-BFYDXBDKSA-N	320.437	0.946	0	40	DCAB	
Cn1nccc1CN1CCO[C@H](CCc2cc(O)ncn2)C1	257291089	QFOMDUTUQBVZFF-CQSZACIVSA-N	303.366	0.749	0	40	DCAB	
CO[C@@H]1CCC[C@@H](N(C)C(=O)Cn2cc(Cl)cn2)[C@H]1O	257311506	UJUSBVOXJPBKGA-NQBHXWOUSA-N	301.774	0.923	0	40	DCAB	
COC[C@@H](C)NC(=O)CN(c1ccccc1)S(C)(=O)=O	408617056	FBCXYIOLUNBNNP-LLVKDONJSA-N	300.380	0.604	0	40	DCAB	
CO[C@H]1C[C@@H](CN2CCCC2)N(C(=O)CN2CCCC2=O)C1	568671395	RUCKKVZYMDPDAJ-KBPBESRZSA-N	309.410	0.321	0	40	DCAB	
CCS(=O)(=O)c1ccccc1C(=O)N1CCCn2nnnc21	569276802	VYOBVXBSRXOJQN-UHFFFAOYSA-N	321.362	0.517	0	40	DCAB	
CC(C)NC(=O)[C@H]1COC2(CN(C(=O)C3CCC3)C2)CN1C	575402756	BQBIGDUIAZTHCM-CYBMUJFWSA-N	309.410	0.223	0	40	DCAB	
CO[C@@H]1CCN(C(=O)CCCn2cccn2)C[C@H]1CC(N)=O	585276210	LDDGPYUCPCDJSH-CHWSQXEVSA-N	308.382	0.402	0	40	DCAB	
O=c1ccc(C2CC2)nn1CC1CN(c2ccc3nncn3n2)C1	585603253	MGZNGVYERAZVHV-UHFFFAOYSA-N	323.360	0.695	0	40	DCAB	
CN1[C@H](C(=O)NCC2CC2)C[C@H]2CN(C(=O)C3(F)CC3)C[C@H]21	1565549036	NUQYSFCRCSAZOK-RWMBFGLXSA-N	309.385	0.546	0	40	DCAB	
COCCN1CCO[C@H]2CCN(C(=O)C3(F)CCC3)C[C@@H]21	1565552434	SWYPUAJDTVXMNU-STQMWFEESA-N	300.374	0.827	0	40	DCAB	
Cc1nnc(N2CC(Nc3ncnc4c3cnn4C)C2)s1	1889136270	KLDMONMOERFENA-UHFFFAOYSA-N	302.367	0.824	0	40	DCAB	
Cc1cn([C@@H](NC=O)C(Cl)(Cl)Cl)c(=O)[nH]c1=O	967459	PBWUKOLXZFWBLL-ZCFIWIBFSA-N	300.529	0.460	0	40	DCAB	
COC(=O)c1cccc(NC(=O)CSc2nnnn2C)c1	1357409	HUNVVCFEIIZUGC-UHFFFAOYSA-N	307.335	0.728	0	40	DCAB	
COC(=O)Cc1oc(=O)n(-c2ccccc2)c(=O)c1C(=O)OC	1737136	HRHTUOXPCWKFKW-UHFFFAOYSA-N	319.269	0.293	0	40	DCAB	
COC(=O)CCNC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	2149749	POUHBDQHVOKRRI-NWDGAFQWSA-N	319.361	0.540	0	40	DCAB	biogenic
C[C@H](Sc1nnc(C2CCCCC2)n1N)C(=O)NC(N)=O	2637203	XOWCFBJETWOLBZ-ZETCQYMHSA-N	312.399	0.715	0	40	DCAB	
C[C@@H]1CN(C(=O)COC(=O)c2ccc(O)cc2O)C[C@@H](C)O1	3417917	LZWWFWJHOLVALU-NXEZZACHSA-N	309.318	0.890	0	40	DCAB	
O=C(CN1C(=O)CCC1=O)Nc1nnc(-c2cccnc2)o1	4107462	FNWQYLGXHQKRJZ-UHFFFAOYSA-N	301.262	0.219	0	40	DCAB	
COC(=O)c1cc(Br)c(=O)n(CCN(C)C)c1	4862856	NLTLULDXISIYJN-UHFFFAOYSA-N	303.156	0.959	0	40	DCAB	
COC(=O)c1c(NC(=O)C(=O)NCCO)sc2c1CCC2	6758714	LEYVUBYQINXSME-UHFFFAOYSA-N	312.347	0.070	0	40	DCAB	
Cn1c(=O)c2nc(Oc3ccc(F)cc3)n(C)c2n(C)c1=O	8716898	MTVXNSPTQCQEKD-UHFFFAOYSA-N	304.281	0.902	0	40	DCAB	
O=C(NCCO)[C@@H]1CCCN(c2nc(Cl)nc3[nH]cnc23)C1	13569304	GUSADNYVDLDLDM-MRVPVSSYSA-N	324.772	0.331	0	40	DCAB	
COc1ccc2c(c1OC)C(=O)O[C@H]2NN1CCN(C)CC1	19170297	LLVWHXWEWOFMQI-CQSZACIVSA-N	307.350	0.625	0	40	DCAB	
CCN1CCN(C[C@H](O)COc2ccc(C(=O)OC)cc2)CC1	22466330	TVNZTLWUGDLINA-HNNXBMFYSA-N	322.405	0.850	0	40	DCAB	
CN(C)C(=O)N1CCN(C[C@@H](O)COc2ccccc2)CC1	30968915	VOCDXRZPZKTFFT-CQSZACIVSA-N	307.394	0.726	0	40	DCAB	
Nc1cnc(N2CCN(c3ncc(N)cc3N)CC2)c(N)c1	31719312	VYBAWXUKSQVEPT-UHFFFAOYSA-N	300.370	0.132	0	40	DCAB	
CC(C)(Cn1c(=O)[nH]c2ccccc2c1=O)N1CCOCC1	40489987	GVSJXWZULOCAKV-UHFFFAOYSA-N	303.362	0.801	0	40	DCAB	
COc1cccc(-n2nnc(C(=O)NCCNC(C)=O)c2C)c1	44918130	LSMHYLUQTPOEMT-UHFFFAOYSA-N	317.349	0.450	0	40	DCAB	
CC(C)C[C@@H](CNC(=O)[C@@H](C)n1cncn1)N1CCOCC1	45236563	BTXNTSMGEKCPLT-KGLIPLIRSA-N	309.414	0.702	0	40	DCAB	
C[C@H]1CN(C(=O)Cc2ccc(-n3cnnn3)cc2)[C@@H](C)CO1	47447349	CIGCNGKSPUBYSA-RYUDHWBXSA-N	301.350	0.841	0	40	DCAB	
NC(=O)c1cnc(N2CCC(N3CCNC3=O)CC2)c(Cl)c1	54123654	JAHSOMKRYOLLFB-UHFFFAOYSA-N	323.784	0.828	0	40	DCAB	
CC(=O)N1CCC[C@H]1C(=O)N1CCN(c2nccs2)CC1	54485486	YLOKOTKSJTUOEN-LBPRGKRZSA-N	308.407	0.803	0	40	DCAB	
Nc1ncc(Br)cc1S(=O)(=O)N1CC[C@@H](O)C1	61713803	NZYIBNMOYBEJQQ-SSDOTTSWSA-N	322.184	0.182	0	40	DCAB	
CCN(C)CCNC(=O)C1CCN(S(=O)(=O)CC)CC1	65403862	JXGGSHJEENZZPD-UHFFFAOYSA-N	305.444	0.116	0	40	DCAB	
COc1ccnc(N2CCN(C(=O)[C@@H](C)OCC3CC3)CC2)n1	65611250	ATLCEIBVLWHZFP-GFCCVEGCSA-N	320.393	0.949	0	40	DCAB	
COCCOCC(=O)N1Cc2ccccc2C[C@H]1C(=O)OC	67508556	JYNATICYEFLVAB-AWEZNQCLSA-N	307.346	0.776	0	40	DCAB	
CNS(=O)(=O)Cc1cccc(CNC(=O)[C@@H]2CCCO2)c1	69326092	XZXIQTLYHTVIKL-ZDUSSCGKSA-N	312.391	0.531	0	40	DCAB	
FC(F)(F)c1ccnc(N2CCO[C@@H](Cn3cncn3)C2)n1	69879968	YSBBSXZAYUYNME-SECBINFHSA-N	314.271	0.992	0	40	DCAB	
O=C(O)c1cc(S(=O)(=O)NCCN2CCOCC2)cs1	70156473	QHWXACJDJZMHMN-UHFFFAOYSA-N	320.392	0.057	0	40	DCAB	
CCn1ccc(C(=O)Nc2c(C(=O)N(C)C)nn(C)c2C)n1	72250373	KJRDNIPDFMTYOU-UHFFFAOYSA-N	304.354	0.899	0	40	DCAB	
CCOC(=O)[C@H](C)NC(=O)COc1ccc(CC(N)=O)cc1	72274527	FVNQNRNJOUFNIX-JTQLQIEISA-N	308.334	0.161	0	40	DCAB	
CN(CCNC(=O)C(=O)Nc1cccn(C)c1=O)C1CCCC1	72314615	MLGJRPCOEZWKQT-UHFFFAOYSA-N	320.393	0.314	0	40	DCAB	
NC(=O)CN1C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccccc21	72341578	GZMSATGPDWLEIR-NSHDSACASA-N	323.374	0.062	0	40	DCAB	
CN(C)S(=O)(=O)CCCN1CCCC[C@@H]1Cn1cncn1	75131979	GVUWSEUCYKUQQA-CYBMUJFWSA-N	315.443	0.414	0	40	DCAB	
O=C1CCSC[C@H](C(=O)NCc2nc3ccccc3[nH]2)N1	75171027	ZLMLKQXBSKIIMI-LLVKDONJSA-N	304.375	0.801	0	40	DCAB	
CN1C(=O)N[C@@](C)([C@@H]2CCCN(CCc3cnn(C)c3)C2)C1=O	76058816	BCHCLJQDSGPWNI-CJNGLKHVSA-N	319.409	0.615	0	40	DCAB	
C[C@H](NC[C@H]1CCCS1(=O)=O)c1ccc(-n2cnnn2)cc1	90466445	YPUGAJXNCXJVRY-SMDDNHRTSA-N	321.406	0.890	0	40	DCAB	
CC[C@@H](NC(=O)NCCOC)c1cccc(S(N)(=O)=O)c1	95351228	JRQXKLNSGBLHPK-GFCCVEGCSA-N	315.395	0.731	0	40	DCAB	
O=C(Nc1cccnc1N1CCCC1)N1C[C@H](O)C[C@@H]1CO	95445354	GNQOIFNJFKRQKC-VXGBXAGGSA-N	306.366	0.641	0	40	DCAB	
COC(=O)CCN1CC[C@@H](NC(=O)c2cc(F)ccc2O)C1=O	95452864	FHWSPBQSQNUSPD-LLVKDONJSA-N	324.308	0.425	0	40	DCAB	
Cn1cc(S(=O)(=O)N2CCC3(CC2)OCCCO3)cn1	96120507	KOQFJNAWLSTHTM-UHFFFAOYSA-N	301.368	0.338	0	40	DCAB	
CCS(=O)(=O)N1CC[C@@]2(C[C@@H](N3CCCC3=O)CCO2)C1	96206920	NRXPZRXMGNJBDD-GXTWGEPZSA-N	316.423	0.582	0	40	DCAB	
COc1ccccc1CNCCS(=O)(=O)N1CCOCC1	96404227	VHASSLJSSXNWED-UHFFFAOYSA-N	314.407	0.447	0	40	DCAB	
O=C(CN1CCN(c2ccccn2)CC1)N[C@@H]1CCCOC1	96436387	PBJMPQYXBTUWIS-CQSZACIVSA-N	304.394	0.499	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@]1(CN)CO	242495426	GFGHAPQXAMBNIF-MCIONIFRSA-N	313.375	0.253	0	40	DCAB	
COc1ccccc1[C@H]1CN(C(C)=O)CCN1CC(=O)N(C)C	257210931	BWTFHJDAORPAJN-OAHLLOKOSA-N	319.405	0.989	0	40	DCAB	
N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCC(O)CC1	257220310	DKIPOYMZRRHGDJ-WCVJEAGWSA-N	310.369	0.490	0	40	DCAB	
CN(C)C(=O)CN1CCC[C@]1(CCCc1cnccn1)C(N)=O	257269388	MPSXIADVFQLLCN-MRXNPFEDSA-N	319.409	0.207	0	40	DCAB	
CS(=O)(=O)c1cn[nH]c1[C@@H]1CCN(Cc2cnccn2)C1	257324819	WQHYSWDDDDKJGH-SNVBAGLBSA-N	307.379	0.593	0	40	DCAB	
O=C(Cc1ccc2c(c1)CCO2)N1CCC(O)(C(=O)O)CC1	262559672	ZFTNISOUTACOBJ-UHFFFAOYSA-N	305.330	0.602	0	40	DCAB	
Cc1nccn1[C@@H]1[C@@H](O)[C@H](NCc2nccs2)[C@H]2CO[C@@H]1O2	952844884	QWGXWYLEJIBKBS-JTDRMQGGSA-N	322.390	0.464	0	40	DCAB	biogenic,in-vitro
O=C(C1CC(O)C1)N1C[C@H](Oc2ccccn2)[C@H]2OCCC[C@H]21	1565549546	SUZNYMBGMVLGPV-BNURMWFWSA-N	318.373	0.990	0	40	DCAB	
Cn1c(N)c(C(=O)CSc2ccccc2)c(=O)n(C)c1=O	3512988	FVBWQMPGKJOLLD-UHFFFAOYSA-N	305.359	0.641	0	40	DCAB	
C[C@H]1Cc2ccccc2N1C(=O)COC(=O)C1=NNC(=O)CC1	4349098	QJTBPQZHXXWNNQ-JTQLQIEISA-N	315.329	0.773	0	40	DCAB	
CCCNC(=O)NC(=O)CSc1nnc(-c2ccco2)n1N	4538166	MTUFFIDGOUTXJT-UHFFFAOYSA-N	324.366	0.580	0	40	DCAB	
O=C(O)[C@@H]1CCCN1C(=O)CCn1nnc2ccccc2c1=O	5442826	PRHSKZHADORVTC-LBPRGKRZSA-N	316.317	0.257	0	40	DCAB	
C[C@H]1C[C@H]1C(=O)OCC(=O)N1CCN(c2ncccn2)CC1	8099970	WPALNQXJVWKFGV-NWDGAFQWSA-N	304.350	0.324	0	40	DCAB	
Cc1ccc2c(NC(=O)C(=O)NCCCN(C)C)n[nH]c2n1	13735803	MACUZUFTJWUTDA-UHFFFAOYSA-N	304.354	0.273	0	40	DCAB	
CCCn1c(N)c(C(=O)CN2CCCC[C@@H]2CC)c(=O)[nH]c1=O	16445006	VNBVGVBBNKBTJP-NSHDSACASA-N	322.409	0.976	0	40	DCAB	
CC(C)NC(=O)C(=O)NCCN1CCO[C@H](c2ccccc2)C1	17113415	ZWIPXDJWAGUCOR-HNNXBMFYSA-N	319.405	0.701	0	40	DCAB	
Cc1nn(CC(=O)N2CCN(C)CC2)c(=O)c2ccccc12	19973706	TWQBZZIJNALPGH-UHFFFAOYSA-N	300.362	0.479	0	40	DCAB	
CCOC(=O)[C@]1(C)N[C@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@@H]21	20150352	ULEMRGJHRPAYEQ-MYQWFSQQSA-N	306.318	0.477	0	40	DCAB	
Cn1ccc(NC(=O)c2cc(S(N)(=O)=O)ccc2Cl)n1	24833002	PGRRLVOIZOTIAK-UHFFFAOYSA-N	314.754	0.973	0	40	DCAB	
CCNC(=O)C1CCN([C@H](C)c2nc(N)nc(N(C)C)n2)CC1	27414711	PZRFFBNLUVPXCU-SNVBAGLBSA-N	321.429	0.429	0	40	DCAB	
CC[C@H]1CN(C(=O)c2cc(S(=O)(=O)NC)cn2C)CCO1	30852166	PFLBRZHVVURJNA-JTQLQIEISA-N	315.395	0.184	0	40	DCAB	
CCN1CCN(CCCNS(=O)(=O)N2CCCCC2)CC1	32916512	PDHCBKNNHIHKBL-UHFFFAOYSA-N	318.487	0.334	0	40	DCAB	
O=S(=O)(c1c(F)cccc1F)N1CCN(CCO)CC1	35102149	PVYNZNUKRCPYQD-UHFFFAOYSA-N	306.334	0.263	0	40	DCAB	
CC[C@@H](CNC(=O)[C@H]1CCCN1S(C)(=O)=O)N1CCCC1	42498738	KLGZDRAHYTZPDB-QWHCGFSZSA-N	317.455	0.401	0	40	DCAB	
NC(=O)NCCC(=O)NC[C@@H](c1ccco1)N1CCCCC1	44870650	MTXBZMNJTSXDGL-LBPRGKRZSA-N	308.382	0.981	0	40	DCAB	
CCn1cnnc1CNC(=O)c1ccc(CNC(C)=O)cc1	47021308	HQTLVDNFGGLZPV-UHFFFAOYSA-N	301.350	0.864	0	40	DCAB	
Cc1cc(S(=O)(=O)N2CCN(CC(N)=O)CC2)c(C)s1	49334872	UKPGGGDRQPVYAF-UHFFFAOYSA-N	317.436	0.157	0	40	DCAB	
NC(=O)C(NC(=O)c1cnc(-c2ccccc2F)s1)C(N)=O	65521464	BXIFETQDJPTLPE-UHFFFAOYSA-N	322.321	0.018	0	40	DCAB	
Cc1nnc2n1C[C@H](NC(=O)c1cn(-c3ccccc3)nn1)CC2	65577978	HBLZHEQPWXPNFZ-GFCCVEGCSA-N	323.360	0.912	0	40	DCAB	
Cc1nnc2n1C[C@@H](NC(=O)c1cn(-c3ccccc3)nn1)CC2	65577981	HBLZHEQPWXPNFZ-LBPRGKRZSA-N	323.360	0.912	0	40	DCAB	
CNS(=O)(=O)c1ccc(CCC(=O)N[C@H](C)COC)cc1	69534561	FVVPOJSUCPPBFS-LLVKDONJSA-N	314.407	0.678	0	40	DCAB	
NC(=O)CCN1CCC[C@H](NS(=O)(=O)c2ccccc2)C1	69589224	QNNRHFSORNWEKM-LBPRGKRZSA-N	311.407	0.305	0	40	DCAB	
NC(=O)CNC(=O)C[C@H]1Sc2ccc(Cl)cc2NC1=O	69621595	NUMGEUPBTPSGBV-SECBINFHSA-N	313.766	0.744	0	40	DCAB	
COc1ccc(S(=O)(=O)N[C@@H]2CCCNC2)cc1OC	71397382	WPVJDDMLRQYTPE-SNVBAGLBSA-N	300.380	0.734	0	40	DCAB	
O=C(c1cn[nH]n1)N1CCN(Cc2ccc3c(c2)CCO3)CC1	71819788	RVGAVOPTNVPVMS-UHFFFAOYSA-N	313.361	0.698	0	40	DCAB	
CCOCCCNS(=O)(=O)c1cnn(-c2ccccn2)c1	72238989	YBTSREDLDYONKI-UHFFFAOYSA-N	310.379	0.972	0	40	DCAB	
CN1C(=O)CO[C@H](C(=O)NCCCO)[C@@H]1c1cccc(F)c1	72241747	XXSPPEVCEZCFFH-KBPBESRZSA-N	310.325	0.223	0	40	DCAB	
COc1cccc(-c2cc(C(=O)N[C@@H]3CNC(=O)C3)[nH]n2)c1	75158222	JVSCMZXJZDIAPJ-JTQLQIEISA-N	300.318	0.704	0	40	DCAB	
O=C1C[C@@H](NS(=O)(=O)c2ccc(Br)cc2)CN1	75158325	BJOKYEQXUOFTDM-MRVPVSSYSA-N	319.180	0.616	0	40	DCAB	
COc1ccc(OC)c(CSc2nnc(C)c(=O)n2N)c1	76568713	BAHLICYAFPIEIS-UHFFFAOYSA-N	308.363	0.970	0	40	DCAB	
Cc1nc(Cl)cc(NC[C@@](C)(O)CN2CCOCC2)n1	78343444	DNXCOZJSKCXPII-CYBMUJFWSA-N	300.790	0.934	0	40	DCAB	
COC[C@H](NC(=O)c1ccc(-n2cccn2)c(F)c1)C(N)=O	89375161	ZIAXGYUCVWHVDM-NSHDSACASA-N	306.297	0.242	0	40	DCAB	
CC(C)N1CCO[C@@]2(COCCN(C(=O)c3ccnnc3)C2)C1	96228950	XFIYMTATJSXCQW-INIZCTEOSA-N	320.393	0.428	0	40	DCAB	
O=S(=O)(C1CC1)N1CCCn2c(nnc2Cn2cccc2)C1	96259645	OHOCDSXOSFTSCT-UHFFFAOYSA-N	321.406	0.826	0	40	DCAB	
COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1NC(=O)CCCNC(=O)C1CC1	101178333	IOSZRFQGKISJTD-VIRABCJISA-N	322.405	0.997	0	40	DCAB	
C[C@@H](CN1CCOCC1)NC(=O)C1C(=O)CC(C)(C)CC1=O	101901954	ZMJUNASALXWSHI-NSHDSACASA-N	310.394	0.398	0	40	DCAB	
CCCS(=O)(=O)N1CCC[C@@H]1C(=O)N[C@H](C)c1ncon1	108151780	MPLWXWQOIQKDCX-NXEZZACHSA-N	316.383	0.451	0	40	DCAB	
Cc1cc(CN2CCO[C@](C)(C(=O)N3CCOCC3)C2)no1	257242415	ICJMVJDDZBXGGS-HNNXBMFYSA-N	309.366	0.433	0	40	DCAB	
CN(Cc1ccc(F)cc1)[C@@H]1CN(C(=O)CCC(=O)O)C[C@H]1O	257316400	VFLACJMTHFWAOY-ZIAGYGMSSA-N	324.352	0.694	0	40	DCAB	
O=C([C@H](O)c1cccnc1)N1CCC[C@H]1c1ccc(O)nn1	530081513	YOFIZULUWHQIFK-GXTWGEPZSA-N	300.318	0.974	0	40	DCAB	
CCCC(=O)N1CC2(C1)CN(CC1CC1)[C@@H](C(=O)NC)CO2	575405452	IAQUZGJBRUBWGG-CYBMUJFWSA-N	309.410	0.224	0	40	DCAB	
O=C(N[C@@H]1CCN(c2nccn3cnnc23)C1)c1ccccn1	575615806	GUECQDRACFGERS-LLVKDONJSA-N	309.333	0.528	0	40	DCAB	
O=C(Cn1nc(C2CC2)ccc1=O)Nc1ncnc2[nH]cnc12	575620747	SUOUTPTXPMSGAK-UHFFFAOYSA-N	311.305	0.426	0	40	DCAB	
O=C([C@@H]1CN(c2ncnc3c2CCC3)CCO1)N1CCOCC1	1889101239	YUTUJSPCMSQKGQ-AWEZNQCLSA-N	318.377	0.029	0	40	DCAB	
O=C(NCc1n[nH]c(=O)[nH]1)c1ccc(F)c(Br)c1	78998473	RKIDFUXATYTKKZ-UHFFFAOYSA-N	315.102	0.930	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1C(N)=O	991135	FEHKHSJOXCVTHS-GHMZBOCLSA-N	312.391	0.892	0	40	DCAB	
CN(C)C(=O)COc1cc(C(=O)NCC2CCCC2)nn1C	57312634	MGUWPKAGACBKOD-UHFFFAOYSA-N	308.382	0.807	0	40	DCAB	
COC[C@@H](O)CN(CCO)C[C@@H](O)Cn1ccc2ccccc21	21364639	QHFPUUSVICKZOS-CVEARBPZSA-N	322.405	0.304	0	40	DCAB	
NC(=O)COC(=O)c1cc(Br)c2c(c1)OCCO2	58281453	RKFRSQQDURZRLK-UHFFFAOYSA-N	316.107	0.862	0	40	DCAB	
O=C(Cn1nnc(COc2ccccc2)n1)N1CCSCC1	44955018	YSFXSVCFXNPUOR-UHFFFAOYSA-N	319.390	0.828	0	40	DCAB	
CC[C@H](C)[C@H](NC(=O)CN1CCC(CO)CC1)C(=O)OC	46090696	YUNLGXRGEXROSA-FZMZJTMJSA-N	300.399	0.395	0	40	DCAB	
COc1ccc(N([C@H]2CCS(=O)(=O)C2)S(C)(=O)=O)cc1	4158637	PETKWUXSVAYTGV-NSHDSACASA-N	319.404	0.648	0	40	DCAB	
Cc1nnc(NC(=O)Cn2nc3c(cc2=O)CSCC3)s1	71286395	OOSJKGPVDDGLSR-UHFFFAOYSA-N	323.403	0.831	0	40	DCAB	
O=C1C[C@H](C(=O)N2CCC[C@H]2Cn2cccn2)CN1C1CC1	71866403	AXDQMFKRZSNTHC-JSGCOSHPSA-N	302.378	0.885	0	40	DCAB	
COCCNC(=O)CNS(=O)(=O)c1ccc2ccccc2c1	14247613	RHCCNDVXSJKPKZ-UHFFFAOYSA-N	322.386	0.881	0	40	DCAB	
CCOCCCNC(=O)[C@H]1CCCN(S(=O)(=O)N(C)C)C1	20458255	HXOLFXCGIIJLFC-LBPRGKRZSA-N	321.443	0.048	0	40	DCAB	
Cc1cc(C(=O)N2CCN(Cc3cc(C)on3)CC2)n(C)n1	71817193	GCNNEWSJZVLFQH-UHFFFAOYSA-N	303.366	0.983	0	40	DCAB	
O=C(NCCO)[C@@H]1CS[C@H](Cc2ccccc2F)C(=O)N1	97110839	ZRMBSIUKJCGWFL-NWDGAFQWSA-N	312.366	0.077	0	40	DCAB	
CC(=O)N[C@@](C)(C(=O)N1CCC[C@@H](n2cncn2)C1)C1CC1	75602640	IOIZXWCOVOPRKS-UKRRQHHQSA-N	305.382	0.746	0	40	DCAB	
COc1ccnc(C(=O)N2CCO[C@@H](c3nc(C)n[nH]3)C2)c1	76044722	LOQGRXVNRHOVRT-GFCCVEGCSA-N	303.322	0.730	0	40	DCAB	
C[C@@H]1OCC[C@@]12CN(C(=O)NCCc1ncn(C)n1)C[C@@H](C)O2	556103105	ISZFZAFVODRZDB-TYNCELHUSA-N	323.397	0.336	0	40	DCAB	
COc1nn(C)cc1C(=O)NC[C@]1(O)CCCc2occc21	1565522129	IWMLDLKRFBJLOB-OAHLLOKOSA-N	305.334	0.976	0	40	DCAB	
CC1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)CC1	44849183	HDNIWTNJYRUVOV-CYBMUJFWSA-N	317.455	0.763	0	40	DCAB	
Cc1ccc(-n2cnc3nc(N4CCOCC4)nc(=O)c-3n2)cc1	40385367	GGJFACJVHFRVDR-UHFFFAOYSA-N	324.344	0.667	0	40	DCAB	
O=S(=O)(C1CC1)N1CCN(C[C@H](O)c2ccco2)CC1	85467168	LHPOGWNRRUDSON-LBPRGKRZSA-N	300.380	0.423	0	40	DCAB	
COCC(=O)N1C[C@H](N(C)Cc2cncnc2)[C@H]2OCCC[C@H]21	96065220	LCCRKGMYTXJFQZ-YCPHGPKFSA-N	320.393	0.313	0	40	DCAB	
Cc1cnc(N2CCn3c(CN4CCOCC4)nnc3C2)nc1	96084954	DGBWOIKCBPEZPQ-UHFFFAOYSA-N	315.381	0.229	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1OC[C@H]2CN(Cc3ccoc3)CC[C@H]21	96185276	HEJADAYQXZLRFU-MCIONIFRSA-N	314.407	0.666	0	40	DCAB	
COc1ncnc2c1CCN(S(=O)(=O)c1cn(C)cn1)CC2	96255579	BANIYYINYVTUHU-UHFFFAOYSA-N	323.378	0.008	0	40	DCAB	
O=C(NC[C@H]1COCc2nc3cccnc3n21)c1cnccn1	96112548	TWOGFNASEQVFJX-JTQLQIEISA-N	310.317	0.723	0	40	DCAB	biogenic,in-vitro
CN(C)CCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1cnn(C)c1	96092196	SKELPEWNWVNPKB-HUUCEWRRSA-N	305.426	0.547	0	40	DCAB	
CCS(=O)(=O)N1C[C@@H]2OCCN(Cc3ccccc3)[C@H]2C1	245344030	WYXJSGJXAGVNOJ-GJZGRUSLSA-N	310.419	0.921	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(=O)c2c(C)noc2C)CCN1C(C)C	257237692	HHQDQQJEYFBQQT-LBPRGKRZSA-N	308.382	0.572	0	40	DCAB	
O=C(c1cnc(O)nc1O)N1CCC[C@@H](c2cnccn2)C1	257240046	HRUWZKUWAIBJLG-SECBINFHSA-N	301.306	0.698	0	40	DCAB	
CCOC(=O)[C@]1(N)[C@@H](c2ccc(OC)cc2)[C@H]1S(C)(=O)=O	252515954	OXDQWDHQDGRIMI-SCRDCRAPSA-N	313.375	0.466	0	40	DCAB	
Cn1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)ccc1=O	43072327	DRDJHDOEDXGDQZ-UHFFFAOYSA-N	321.358	0.114	0	40	DCAB	
O=C(COc1ccc(F)cc1Cl)N1CCN(CCO)CC1	35110123	UCPWGBREGBDUDN-UHFFFAOYSA-N	316.760	0.994	0	40	DCAB	
CS(=O)(=O)[C@H](Cc1ccccc1)C(=O)OCCCC(N)=O	72310831	TWQSIZDBZXXKSX-GFCCVEGCSA-N	313.375	0.451	0	40	DCAB	
CCS(=O)(=O)CC(=O)Nc1cccnc1-n1ccnc1C	57223808	OAGDRELHEPODFL-UHFFFAOYSA-N	308.363	0.949	0	40	DCAB	
COc1ccccc1CN(C)C(=O)CNC[C@@H]1CN(C)CCO1	75133345	VIFPBWYDBYOMTA-OAHLLOKOSA-N	321.421	0.574	0	40	DCAB	
C[C@H](C(=O)NC[C@H]1CCCO1)N1CCC[C@@H]1Cn1cncn1	75132986	YNYBKVLBNFJRLR-MGPQQGTHSA-N	307.398	0.426	0	40	DCAB	
O=C1CN(c2ccc(NC(=O)c3ccncc3O)cc2)CCN1	75108452	RZXAAULHKMYAGN-UHFFFAOYSA-N	312.329	0.976	0	40	DCAB	
O=S(=O)(N1CCCCC1)N1CCN(c2ccccn2)CC1	36051250	KAWJCMBWMHFPDE-UHFFFAOYSA-N	310.423	0.934	0	40	DCAB	
COc1cccc(N2CCN(C(=O)CCNC(C)=O)CC2)c1	6787802	FGNXVJQLLVPPFY-UHFFFAOYSA-N	305.378	0.870	0	40	DCAB	
O=C1CC(C(=O)N2CC3(C[C@H](NCC4CC4)CS3)C2)=CC=N1	2056224474	RLGYVMNXRHXINZ-ZDUSSCGKSA-N	319.430	1.000	0	40	DCAB	
COC1(CC(=O)N2C[C@H]3ON=C(C(=O)NC4CC4)[C@H]3C2)CCC1	1565552284	NJZIICZALKPYOH-NWDGAFQWSA-N	321.377	0.437	0	40	DCAB	
O=C(N1CCc2ncnc(N3CCOCC3)c2CC1)C1(F)CC1	1565544668	QCKTZLBNEUNZIF-UHFFFAOYSA-N	320.368	0.743	0	40	DCAB	
CNC(=O)c1c(NC(=O)CN2C(=O)CCC2=O)sc(C)c1C	5144978	GUEXWEZTTWHWBR-UHFFFAOYSA-N	323.374	0.812	0	40	DCAB	
CCCN(CCC)C(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1	32796399	CWCWNTAZGFHYHW-UHFFFAOYSA-N	318.377	0.894	0	40	DCAB	
COc1ccc(C)cc1C(=O)CCC(=O)N1CCNC(=O)C1	33019795	DLWORLQYHFSIAR-UHFFFAOYSA-N	304.346	0.925	0	40	DCAB	
CCn1cnnc1CNC(=O)c1ccc(S(C)(=O)=O)cc1	47020533	OMBFQVAKQXUVEK-UHFFFAOYSA-N	308.363	0.632	0	40	DCAB	
CN1C[C@@H](Nc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)CCC1=O	77992766	LFVVLDDTJSJQQM-VIFPVBQESA-N	318.381	0.907	0	40	DCAB	
C[C@H]1CN(C(=O)Cn2nnc3ccccc3c2=O)C[C@@H]1N(C)C	78894735	ONTWNBGLUXZOKG-FZMZJTMJSA-N	315.377	0.200	0	40	DCAB	
NC(=O)CSCCC(=O)NCC(=O)OCc1ccccc1	23082533	RXJJOWFCPDHAJP-UHFFFAOYSA-N	310.375	0.455	0	40	DCAB	
CCS[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O	4963032	KHMKNFSYFOAPMZ-UMSGYPCISA-N	319.379	0.464	0	40	DCAB	
COC(=O)CCNC(=O)Nc1cccc(N2CCNC2=O)c1	56499327	TVYKJIMGBPSSIQ-UHFFFAOYSA-N	306.322	0.901	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc2c(c1)OCCCO2	58263375	JPOQABSKFOFKHR-NSHDSACASA-N	311.359	0.765	0	40	DCAB	
NC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O	3227039	YFVYALDTWIYJTM-VIFPVBQESA-N	320.754	0.337	0	40	DCAB	
CCCN1CC(=O)N(c2ccccc2)[C@H]2CS(=O)(=O)C[C@@H]21	57738234	JHFASALQOKAMKY-KBPBESRZSA-N	308.403	0.911	0	40	DCAB	
CCOC(=O)CN(CC(=O)N1CCNC1=O)Cc1ccccc1	58178489	MQAHFUKCAZTSAC-UHFFFAOYSA-N	319.361	0.604	0	40	DCAB	
Cc1ccc(OCCCNS(=O)(=O)N2CCOCC2)cc1	58268525	STNOHHSIWXUIKS-UHFFFAOYSA-N	314.407	0.931	0	40	DCAB	
Cc1ccc([C@H](C)NC(=O)CN2CCS(=O)(=O)CC2)o1	44967012	MBEOOOOHUIWQCT-NSHDSACASA-N	300.380	0.496	0	40	DCAB	
CC(C)[C@@H](C(=O)NCCC(=O)O)n1nnc2ccccc2c1=O	2208104	HEPFABKZBBGERM-ZDUSSCGKSA-N	318.333	0.580	0	40	DCAB	
O=C(NCc1ccc(-n2cncn2)nc1)NC[C@@H]1CCCO1	65410346	RPBZNOADZYPABZ-LBPRGKRZSA-N	302.338	0.641	0	40	DCAB	
Cc1sc2ncn(CC(=O)N3CCNC3=O)c(=O)c2c1C	5319509	MQQYXKMQRWGDLN-UHFFFAOYSA-N	306.347	0.627	0	40	DCAB	
CCC(CC)[C@@H](CNC(=O)C1=NNC(=O)CC1)N1CCOCC1	65609414	ZWZNSTXWSGBTGL-CQSZACIVSA-N	324.425	0.506	0	40	DCAB	
CN1N=C(C(=O)N2CCCN(c3cccnn3)CC2)CCC1=O	70039725	ZJVCUBYNOBMHHY-UHFFFAOYSA-N	316.365	0.124	0	40	DCAB	
Cc1nn(C)c(C)c1S(=O)(=O)N(C)CCN1CCCC1	69326843	RLVAGWCEZYFVIX-UHFFFAOYSA-N	300.428	0.753	0	40	DCAB	
COc1ccnc(NC2CCN(CC(=O)N3CCCC3)CC2)n1	71840998	PXSMDLGKBCOSKY-UHFFFAOYSA-N	319.409	0.984	0	40	DCAB	
CC(C)CNC(=O)CNC(=O)N1C[C@@H]2CN3CCCC[C@@H]3[C@@H]2C1	72294919	RLDUZGOSCXSALO-RRFJBIMHSA-N	322.453	0.884	0	40	DCAB	
CC[C@H](C)NS(=O)(=O)c1ccc(C(=O)N[C@@H](C)CO)cc1	95349455	WPZVNAPXARJXAS-QWRGUYRKSA-N	314.407	0.874	0	40	DCAB	
CN(C)C1CCN(CCNC(=O)NCc2cccnc2)CC1	95407375	NDSXGEYRFOFVKT-UHFFFAOYSA-N	305.426	0.907	0	40	DCAB	
COCCO[C@H](C)C(=O)N1C[C@@H](N2CCOCC2)[C@H](C)C1	76053614	SNGMNZRTTCQJLC-MGPQQGTHSA-N	300.399	0.217	0	40	DCAB	
CCN1CCN(C(=O)NC[C@H](O)c2cc(C)oc2C)C(=O)C1=O	1565520402	ROIUQVUAOGHSBL-LBPRGKRZSA-N	323.349	0.330	0	40	DCAB	
O=C(O)[C@H]1[C@@H]2C=C[C@@]3(CN(CCCn4ccnc4)C(=O)[C@@H]13)O2	34785025	HNARYFHSHQGQAZ-OHTBPHCPSA-N	303.318	0.140	0	40	DCAB	
CN(C)Cc1cc(C[C@@H]2C[C@H](NC(=O)C(=O)O)C2(C)C)no1	77262254	AXSJLRSYXKASRW-SKDRFNHKSA-N	309.366	0.894	0	40	DCAB	biogenic,in-vitro
Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)Nc1nc2c(s1)CCCC2	38488385	HJCRKLPZQOBQJG-UHFFFAOYSA-N	320.374	0.888	0	40	DCAB	
Cc1cc2ccccc2n1CC(=O)N1CCN(C)[C@@H](C(N)=O)C1	72350979	JGTVNVTXSZPZJI-OAHLLOKOSA-N	314.389	0.578	0	40	DCAB	
CN(C)C(=O)N[C@H]1CCO[C@]2(CCN(Cc3cnn(C)c3)C2)C1	96209426	TUPZJBXCUCTUKK-GOEBONIOSA-N	321.425	0.815	0	40	DCAB	
CN(C)C(=O)COC[C@@H]1CN(C2CCC2)Cc2ncn(C)c21	96044888	XIHNKYONCAVIIT-LBPRGKRZSA-N	306.410	0.977	0	40	DCAB	
Cc1nnc(N2C[C@@H]3COC[C@]3(C(=O)NCC3CC3)C2)s1	96219373	USFXXSNIUKPNLK-BXUZGUMPSA-N	308.407	0.826	0	40	DCAB	
C[C@H](NC(=O)c1cccc(Cn2cccn2)c1)c1n[nH]c(=O)[nH]1	91757301	TVXNOHZNBVJFTO-JTQLQIEISA-N	312.333	0.834	0	40	DCAB	
O=C([C@H]1CCOC1)N1C[C@H]2CN(c3cccnc3)C(=O)[C@H]2C1	96245185	FTTVLUOOGQODIV-OBJOEFQTSA-N	301.346	0.539	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(=O)CCOc2cccc(F)c2)CCN1C	257261274	LGNJDWSPWUNHTH-AWEZNQCLSA-N	323.368	0.483	0	40	DCAB	
COCCN1CN(C(=O)NCc2ccnc(N(C)C)c2)CC1=O	252495725	OXUSXJGJTHSTLC-UHFFFAOYSA-N	321.381	0.105	0	40	DCAB	
Cn1cccc1C(=O)N1CC[C@H](c2[nH]ncc2S(C)(=O)=O)C1	257339025	YZWXQKPMLIWYFP-JTQLQIEISA-N	322.390	0.781	0	40	DCAB	
COc1ccc(CCN2CCN(C(C)=O)C[C@@H]2C(N)=O)cc1	257214981	COEGQTJTSYTKFO-OAHLLOKOSA-N	305.378	0.256	0	40	DCAB	
CN(C)C(=O)[C@H]1CN(C(=O)c2n[nH]c3c2CCCC3)CCN1C	257270705	MVIWUNCOXYHSGP-CYBMUJFWSA-N	319.409	0.133	0	40	DCAB	
CNC(=O)[C@@]1(C)CN(C(=O)CCCn2nc(C)cc2C)CCO1	257252021	JTFSHKVNLVWLJS-MRXNPFEDSA-N	322.409	0.644	0	40	DCAB	
O=C(CCn1ccnc1)NC[C@]1(O)CCN(c2ccccn2)C1	257323364	WJWCKJWIZNDZFV-MRXNPFEDSA-N	315.377	0.426	0	40	DCAB	
COCC[C@@H](CO)NC(=O)Nc1ncn(C2CCCCC2)n1	390835636	SXXSNGGLRHHWPL-NSHDSACASA-N	311.386	1.302	0	40	DCAB	
O=C(NCC1CC1)[C@H]1CO[C@@H]2CN(C(=O)C3CC(F)C3)C[C@@H]21	585108594	XBXKNYPKHPOZJF-MYXTYHMWSA-N	310.369	0.734	0	40	DCAB	
O=C(Cn1nnc2ccccc2c1=O)NCCN1CCCC1	34531155	GDLPMKMAIZAMKV-UHFFFAOYSA-N	301.350	0.004	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=O)N[C@H]2CCc3ccccc32)CC1	45305861	JAZFGZNMCWEPRA-AWEZNQCLSA-N	323.418	0.961	0	40	DCAB	
CC[C@H](Cn1nnc2ccccc2c1=O)NC(=O)c1cnccn1	12182662	YRBIVLJWORAPAT-LLVKDONJSA-N	324.344	0.790	0	40	DCAB	
CCOC(=O)[C@]1(C)N[C@H](c2ccco2)[C@H]2C(=O)N(CC)C(=O)[C@@H]21	12496114	PVFHPTHINWHKPS-XSUJLISDSA-N	320.345	0.867	0	40	DCAB	
O=C(O)[C@H]1COCCN1S(=O)(=O)c1cccc(Cl)c1F	88376554	IGLQIYMLYBEAND-MRVPVSSYSA-N	323.729	0.953	0	40	DCAB	
COC(=O)Cn1cnc2c(nnn2Cc2ccccc2F)c1=O	4266581	UNGGMPCQSZNHND-UHFFFAOYSA-N	317.280	0.348	0	40	DCAB	
CSc1nccc(N2CCC[C@@H](NS(C)(=O)=O)C2)n1	2298187953	VBMYLMMMEJXBPH-SECBINFHSA-N	302.425	0.717	0	40	DCAB	
CNS(=O)(=O)c1cccc(C(=O)N[C@H](C)Cn2cccn2)c1	31396659	XEQMLRIXIWFTMJ-LLVKDONJSA-N	322.390	0.610	0	40	DCAB	
NC(=O)CN1CCC(C(=O)N2CCc3ccccc3C2)CC1	32804123	FBFAUIIAZBVLSF-UHFFFAOYSA-N	301.390	0.769	0	40	DCAB	
NC(=O)C1CCN(Cn2nnn(-c3ccccc3)c2=S)CC1	523307	ZXCPVSMOKCNPSO-UHFFFAOYSA-N	318.406	0.953	0	40	DCAB	
C/C(Cl)=C/Cn1c(N(C)C)nc2c1c(=O)n(C)c(=O)n2C	12232499	FATRIDXNGABCSI-VURMDHGXSA-N	311.773	0.642	0	40	DCAB	
CCN1C(=O)[C@@H]2NN=C(C(=O)c3ccc4ccccc4n3)[C@@H]2C1=O	103462795	PUPNBHXGDTUZEQ-GXTWGEPZSA-N	322.324	0.750	0	40	DCAB	
O=C(CN1CSCC1=O)Nc1cccnc1-n1cccn1	23171431	RPMSYEPLJSSGST-UHFFFAOYSA-N	303.347	0.739	0	40	DCAB	
Cc1ccn2cc(C(=O)NCCCN(C)S(C)(=O)=O)nc2c1	44919130	KZONOMFAKIMKDO-UHFFFAOYSA-N	324.406	0.654	0	40	DCAB	
CC[C@H]1CN(CCCS(=O)(=O)N(C)C)CCN1C[C@@H](C)O	72279809	LBKJNKXHPIISDR-KGLIPLIRSA-N	321.487	0.045	0	40	DCAB	
CNC(=O)NC(=O)CCN1CCN(Cc2ccccc2C)CC1	58644035	HGJDNTTUUQDWQH-UHFFFAOYSA-N	318.421	0.958	0	40	DCAB	
CC[C@@H](C)[C@@H](NC(=O)CN1CCC(CO)CC1)C(=O)OC	46090697	YUNLGXRGEXROSA-BXUZGUMPSA-N	300.399	0.395	0	40	DCAB	
Cn1c(CNC(=O)Cc2ccc(F)cc2)cc(=O)n(C)c1=O	5489399	UKVBOOJAEHCZIF-UHFFFAOYSA-N	305.309	0.082	0	40	DCAB	
O=c1nncc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]1	19795422	KFQNHADOTDRREQ-UHFFFAOYSA-N	315.333	0.216	0	40	DCAB	
CCS(=O)(=O)CCSc1nnc(-c2ccco2)n1N	70013189	BBTGUVXMPCWXFZ-UHFFFAOYSA-N	302.381	0.779	0	40	DCAB	
CCSc1nnc2n1CCCN2C(=O)CN1CCOCC1	17173082	OZYRXIRIATWFOZ-UHFFFAOYSA-N	311.411	0.459	0	40	DCAB	
CCOC(=O)c1cnn(CCN2CCC[C@H]2C(=O)N(C)C)c1N	69701389	KHZBWLURTWUDAL-LBPRGKRZSA-N	323.397	0.195	0	40	DCAB	
CCN1CCN(C(=O)[C@@H](C)N2CC(n3nc(C)cc3C)C2)CC1	69770005	DDMVIZPMZVDKBN-OAHLLOKOSA-N	319.453	0.909	0	40	DCAB	
CCc1c(C(=O)CN2CCOC[C@@H]2C(N)=O)[nH]c(C)c1C(C)=O	92228890	DECDSQMTPDWCKN-GFCCVEGCSA-N	321.377	0.457	0	40	DCAB	
C[C@H]1CCCN(c2ccc(C(=O)N3CCNC(=O)C3)cn2)C1	71902367	XGJYRBLVZXQRRO-LBPRGKRZSA-N	302.378	0.890	0	40	DCAB	
Cc1noc(CNC(=O)CN2C(=O)c3ccccc3C2=O)n1	38680834	BAYJDRVOPZKYFZ-UHFFFAOYSA-N	300.274	0.290	0	40	DCAB	
O=C(N[C@@H]1CNCCC1(F)F)c1ccnc(-n2cncn2)c1	563116059	XNLXMXJPHBBKOG-SNVBAGLBSA-N	308.292	0.389	0	40	DCAB	
C[C@@H](CNc1ccccc1)NC(=O)C(=O)Nc1cnn(C)c1	189628810	FWHGRGVYRNIAKP-NSHDSACASA-N	301.350	0.975	0	40	DCAB	
CC(C)S(=O)(=O)NC1=NCN(CCc2cccs2)CN1	40387357	NEQMRENCQFNESO-UHFFFAOYSA-N	316.452	0.795	0	40	DCAB	
CCC(C)(C)NC(=O)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1	47666056	PHHCXCFRFBKONN-QWRGUYRKSA-N	316.423	0.327	0	40	DCAB	
COc1ccc(N2CCC[C@@H](C(=O)N3CCOCC3)C2)nn1	96232446	TWSGMPLFKBODBD-GFCCVEGCSA-N	306.366	0.560	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)N2C[C@H](C)O[C@@H](C)C2)n(C)c1	25434345	LRUUXGLLRGPPFO-UWVGGRQHSA-N	315.395	0.183	0	40	DCAB	
COc1ccccc1C(=O)N1C[C@@H](O)[C@H](N2CCN(C)CC2)C1	257206757	BEUOHGOZOYWWIY-HUUCEWRRSA-N	319.405	0.128	0	40	DCAB	
CN1CCC(N2CC[C@@](C)(O)[C@H](n3ccc(O)nc3=O)C2)CC1	257258273	KTCMDQGNGKETIZ-CZUORRHYSA-N	322.409	0.041	0	40	DCAB	
CNC(=O)[C@@H]1COC2(CN(C(=O)[C@@H]3C[C@@H]3C)C2)CN1CC1CC1	575406189	XURVMXONINCFBW-YUTCNCBUSA-N	321.421	0.080	0	40	DCAB	
CC(C)C(=O)N1CC2(C[C@@H](OCC(=O)N(C)C)CS2)C1	575404131	QAWXUNHSCTUYPU-LLVKDONJSA-N	300.424	0.834	0	40	DCAB	
CC(C)c1nnc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@@H]32)s1	575422558	LVMXFOXPWNGISN-BQBZGAKWSA-N	302.381	0.357	0	40	DCAB	
CCOCC(=O)N1Cc2cncn2[C@@H](C(=O)NCC2CC2)C1	585095792	LATGGCWVZRFDMA-CYBMUJFWSA-N	306.366	0.329	0	40	DCAB	
Cc1nonc1CC(=O)N1[C@@H](CN)C[C@@]2(C)[C@H](O)CCCC[C@@H]12	585261608	SEFPKTWDSIQXAI-XKVFNRALSA-N	322.409	0.790	0	40	DCAB	
CC[C@H]1C(=O)NCCN1c1ncnc2c1nnn2-c1ccccc1	75103526	VZEWDULUYXKDJZ-LBPRGKRZSA-N	323.360	0.925	0	40	DCAB	
COc1cccc(NC(=O)C[C@H]2SC(NC(=N)N)=NC2=O)c1	13637710	NSEYZXSICTYYRE-SECBINFHSA-N	321.362	0.505	0	40	DCAB	
CC(C)N1C[C@@]2(CCN(C(=O)c3ccon3)C2)COCC1=O	2037984065	OWENLLYPUSUVEW-HNNXBMFYSA-N	307.350	0.774	0	40	DCAB	
CN1CCCC[C@@]2(CN(C(=O)c3ccccn3)CCO2)C1=O	2037984776	NQOBAHRWZLUMPY-MRXNPFEDSA-N	303.362	0.935	0	40	DCAB	
COc1cnc(O[C@H]2CCN(CC(=O)N3CCCC3)C2)nc1	2086945949	QHGRCLXAYQVVIR-LBPRGKRZSA-N	306.366	0.561	0	40	DCAB	
CS(=O)(=O)N1CCO[C@H]2CN(C(=O)c3ccccc3)C[C@@H]21	1565541985	QUVXEBDLPOJFSF-STQMWFEESA-N	310.375	0.171	0	40	DCAB	
O=c1ccc(-n2cccn2)nn1CC1CCN(CCO)CC1	585501843	MUOCDQRXCGHWDI-UHFFFAOYSA-N	303.366	0.133	0	40	DCAB	
CC(=O)N1CCCc2ccc(NC(=O)C(=O)NCCCO)cc21	5252405	SWKKOJOZRPKKLN-UHFFFAOYSA-N	319.361	0.423	0	40	DCAB	
C[C@H]1C[C@@H]1C(=O)NCC(=O)NCC(=O)NCc1ccccc1	31423566	NLGZLLYDURMZMI-AAEUAGOBSA-N	303.362	0.191	0	40	DCAB	
CCCCN1CNc2c(c(=O)[nH]c(=O)n2Cc2cccnc2)C1	20573562	CJQYJYVEQWIRPM-UHFFFAOYSA-N	315.377	0.965	0	40	DCAB	
COc1ccc(-c2nnnn2[C@H]2CC(=O)[C@H]3OC[C@H]2O3)cc1	103006114	ULEGEYRULHFLMG-SUHUHFCYSA-N	302.290	0.604	0	40	DCAB	
CC(C)[C@@H](C(=O)NCC(=O)O)n1nnc2ccccc2c1=O	2357332	DTDWGXPYIGIIHS-LBPRGKRZSA-N	304.306	0.189	0	40	DCAB	
O=C(COC(=O)C1CC1)NC(=O)[C@H]1COc2ccccc2O1	2649640	YPMDTAKPKXGQFL-GFCCVEGCSA-N	305.286	0.422	0	40	DCAB	
Cc1cccn2c(=O)c(C=O)c(N[C@@H]3CCS(=O)(=O)C3)nc12	4087388	HGZYJYYFRWBBNS-SNVBAGLBSA-N	321.358	0.414	0	40	DCAB	
c1ccc(-n2nnnc2N2CCN(C[C@@H]3CCCO3)CC2)cc1	14014670	DVSFYIBCKWFLJW-HNNXBMFYSA-N	314.393	0.963	0	40	DCAB	
O=C(Cn1cc(NC(=O)c2ccccn2)cn1)NCC(F)F	19749850	MGBWZIWAZJDYQF-UHFFFAOYSA-N	309.276	0.912	0	40	DCAB	
O=C1C=C(N2CCN(CCO)CC2)C(=O)N1c1ccc(F)cc1	19831735	VFNKAOYNIODWLZ-UHFFFAOYSA-N	319.336	0.193	0	40	DCAB	
CC(C)CCN1C(Br)=N[C@H]2C(=O)N=C(N)N=C21	21303984	LRMUCKSYDISBAL-ZCFIWIBFSA-N	300.160	0.721	0	40	DCAB	
CCOc1ccc(CN(C)CN2C(=O)C(=O)N(C)C2=O)cc1	23383873	JHFHSYOOZKSAGL-UHFFFAOYSA-N	305.334	0.895	0	40	DCAB	
COc1cc(C(=O)N[C@@H](C)[C@H]2CCCO2)ccc1OCC(N)=O	27872982	ILYPSAZMLPLLKQ-CMPLNLGQSA-N	322.361	0.857	0	40	DCAB	
COC(=O)[C@@H](NC(=O)Cn1nnc2ccccc2c1=O)C(C)C	32074951	HOXMDHJRZBHJSO-ZDUSSCGKSA-N	318.333	0.105	0	40	DCAB	
NC(=O)C1CCN(CC(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1	40468761	ABBUJWVGGRTREF-UHFFFAOYSA-N	302.334	0.236	0	40	DCAB	
O=C(CN1CCCC1=O)N1CCC(c2nnc3n2CCC3)CC1	47231172	QPGKTYNXZSYLIF-UHFFFAOYSA-N	317.393	0.553	0	40	DCAB	
Cn1cc(C(=O)NC2CCN(C(=O)C[C@H]3CCCO3)CC2)cn1	49011346	PMRBSVKKUKTKAE-CQSZACIVSA-N	320.393	0.710	0	40	DCAB	
COCCOc1ncccc1C(=O)NCC(=O)Nc1cn[nH]c1	51412855	XQURMLBILVTUDQ-UHFFFAOYSA-N	319.321	0.198	0	40	DCAB	
COCCNC(=O)CSc1nc2cc(C)[nH]c2c(=O)n1C	57521259	JIWVTUYIRRBUQQ-UHFFFAOYSA-N	310.379	0.425	0	40	DCAB	
Cc1cc(=O)[nH]c(N2CCC(C(N)=O)(N3CCCCC3)CC2)n1	65307516	CNEAIHOMMNLUOP-UHFFFAOYSA-N	319.409	0.389	0	40	DCAB	
CCS(=O)(=O)N[C@@H]1CCCN(c2ncnc3c2cnn3C)C1	65415620	CPBSHLMFKYQIKE-SNVBAGLBSA-N	324.410	0.271	0	40	DCAB	
CC(C)CS(=O)(=O)CCC(=O)N[C@H]1CCc2nccn2C1	65474094	KXDYCQJAQXRKPR-LBPRGKRZSA-N	313.423	0.775	0	40	DCAB	
CC(C)N(C)CCNC(=O)c1cccnc1N1CCOCC1	65516466	DKPYDCDFCZVYPE-UHFFFAOYSA-N	306.410	0.988	0	40	DCAB	
C[C@H](NC(=O)CN1CCC[C@H](CNS(C)(=O)=O)C1)C1CC1	65586496	GJWMHOGELKNHPO-NWDGAFQWSA-N	317.455	0.162	0	40	DCAB	
CNC(=O)CN(CCO)Cc1ccccc1Br	69706874	KNQVNIQNDNARCW-UHFFFAOYSA-N	301.184	0.989	0	40	DCAB	
O=C(CN[C@H]1CCc2ncnn2C1)Nc1ccc(Cl)cn1	69739532	FQBDPRLGEWJJEK-JTQLQIEISA-N	306.757	0.870	0	40	DCAB	
CN(C1CCOCC1)S(=O)(=O)N1CCN2CCC[C@@H]2C1	72292498	CILAPZVTUYFQKM-CYBMUJFWSA-N	303.428	0.122	0	40	DCAB	
COCCn1ccc(NC(=O)C(=O)NC[C@H]2CC=CCC2)n1	75105772	YOKJRQVUHZRYIS-LBPRGKRZSA-N	306.366	0.941	0	40	DCAB	
CC(C)(C)C(=O)NCCC(=O)O[C@H]1CCCS(=O)(=O)C1	75106565	YRMBSWUJVZADEZ-JTQLQIEISA-N	305.396	0.659	0	40	DCAB	
O=C(NC[C@H]1OC[C@@H](NCC2CC2)[C@@H]1O)c1ccc(F)cc1	77264398	UKTFRZRYBBRFKG-KFWWJZLASA-N	308.353	0.683	0	40	DCAB	biogenic,in-vitro
COCCN1CCC(CNC(=O)[C@H]2CC(=O)N(C3CC3)C2)CC1	89414168	HQWXKJOKAPBEPG-AWEZNQCLSA-N	323.437	0.472	0	40	DCAB	
C[C@@H](NC(=O)[C@@H]1CN(C)CCO1)c1cn(-c2ccccc2)nn1	89913489	KZVOYXSUSWGJKL-DOMZBBRYSA-N	315.377	0.775	0	40	DCAB	
CCOC(=O)CN1C(=O)NC2(CCN(CC(C)C)CC2)C1=O	94993287	HBCRECYBIJTIIO-UHFFFAOYSA-N	311.382	0.592	0	40	DCAB	
O=C(c1ccncc1)N1C[C@H]2CN(c3cncnc3)C(=O)[C@H]2C1	96053655	LPTOSSQXEGUTJQ-JSGCOSHPSA-N	309.329	0.607	0	40	DCAB	
Cn1cc(CN2CC[C@@H]3[C@@H]2CCN3C(=O)[C@@H]2CCOC2)cn1	96063997	ORPHJZRNNHQOGY-QLFBSQMISA-N	304.394	0.632	0	40	DCAB	
Cc1nsc(C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)n1	96098491	SUJSRJZHWOBZCA-SNVBAGLBSA-N	310.379	0.310	0	40	DCAB	
CN1CC(=O)N(c2cnn(C)c2)C[C@@]12CCN(CC1CC1)C2	96230547	XIJGLEXMACFGQY-INIZCTEOSA-N	303.410	0.553	0	40	DCAB	
Fc1cnc(N2CCCn3c(nnc3Cn3ccnc3)C2)nc1	96259654	SBZSAOFOJFYCBA-UHFFFAOYSA-N	314.328	0.862	0	40	DCAB	
COC(=O)[C@@H]1[C@@H]2C(=O)N(CCCOC(C)C)C[C@@]23C=C[C@H]1O3	100173531	QUBYIAGDCXXOFL-IATRGZMQSA-N	309.362	0.757	0	40	DCAB	biogenic
CCOC(=O)[C@]1(CN)[C@@H](c2cccc(F)c2)[C@H]1S(C)(=O)=O	242648940	RLJKFTSIVROBMQ-OUCADQQQSA-N	315.366	0.844	0	40	DCAB	
Cn1nccc1CN1C[C@@H](O)[C@H](Oc2cccc(C(=O)O)c2)C1	257201396	AHNMOQNVOATQGL-HUUCEWRRSA-N	317.345	0.742	0	40	DCAB	
O=C(c1ccncc1)N1CCOC[C@@H](Cc2cc(O)ncn2)C1	257221047	DNHKJFOFOHEOIJ-LBPRGKRZSA-N	314.345	0.909	0	40	DCAB	
Cn1ccc(C(=O)N[C@@H]2CCCC[C@@H](N3CCOCC3)[C@@H]2O)n1	257239377	HPARNIVGQBDHHR-BPLDGKMQSA-N	322.409	0.154	0	40	DCAB	
Cc1n[nH]c(C)c1CC(=O)N1CCO[C@H](c2cnccn2)C1	257257973	KRVZGZSPYLMMKK-AWEZNQCLSA-N	301.350	0.959	0	40	DCAB	
CNC(=O)[C@@]1(c2cnccn2)CCCN1C(=O)c1ccn(C)n1	257260379	LCPGWSSOBDVKCE-HNNXBMFYSA-N	314.349	0.088	0	40	DCAB	
C[C@@]1(O)CC2(CCNCC2)OC[C@H]1n1cnc2c(N)ncnc21	257293268	QOUDICLYPBEZMA-QMTHXVAHSA-N	318.381	0.243	0	40	DCAB	
CN1CCN(C(=O)CCOc2cccc(F)c2)C[C@@H]1C(N)=O	257296226	RBUFBYNWFQGUIB-CYBMUJFWSA-N	309.341	0.223	0	40	DCAB	
COc1ccc(F)cc1C(=O)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257332082	XVRCXNRWPJXUOJ-ZIAGYGMSSA-N	324.352	0.352	0	40	DCAB	
CCn1cc(CN2Cc3cncn3[C@@H](C(=O)N(C)C)C2)cn1	306127623	GDQNLVYLZJTETJ-CQSZACIVSA-N	302.382	0.745	0	40	DCAB	
O=C(O)C1(O)CCN(c2ncnc3c2ncn3C2CC2)CC1	514864610	IFRNFABKXTWYIG-UHFFFAOYSA-N	303.322	0.577	0	40	DCAB	
O=S(=O)(C1CC1)N1CCN(c2ncnc3[nH]ccc23)CC1	528120436	ZTYIBQKVBWTNMU-UHFFFAOYSA-N	307.379	0.572	0	40	DCAB	
O=C(NCCOCCN1C(=O)CCC1=O)Nc1nccs1	575618476	APKCNNSHXBATAE-UHFFFAOYSA-N	312.351	0.430	0	40	DCAB	
CCOC[C@@H]1CN(C)C2(C1)CN(C(=O)c1cnc(C)cn1)C2	585093899	NYEHFBDHRHVHDC-ZDUSSCGKSA-N	304.394	0.968	0	40	DCAB	
CO[C@H]1CN(C(C)=O)C[C@@H]1CC(=O)N(C)CCn1ccnc1C	585280764	OPXFAEBASAMYEE-GJZGRUSLSA-N	322.409	0.533	0	40	DCAB	
CCOC(=O)[C@H](C)OC(=O)c1ccnc(N2CCN(C)CC2)c1	97164849	WDXCYYUVQWFZTM-LBPRGKRZSA-N	321.377	0.942	0	40	DCAB	
C[C@H](NC(=O)CCS(=O)(=O)c1ccc(F)cc1)C(=O)O	12389229	QKYAEWMMTGCAQC-QMMMGPOBSA-N	303.311	0.579	0	40	DCAB	
CCCn1nnnc1NCc1ccc(OCC(N)=O)c(OC)c1	7263362	SUAYYZNHHHGCEU-UHFFFAOYSA-N	320.353	0.568	0	40	DCAB	
COC[C@H](C)NC(=O)c1cc2c(=O)n(C)c(=O)n(C)c2s1	12422782	BZTSWILIGATHHH-ZETCQYMHSA-N	311.363	0.063	0	40	DCAB	
CNC(=O)c1cccc(NC(=O)[C@@H](CCSC)NC(N)=O)c1	8726429	TVJGCADQUWDJEG-LLVKDONJSA-N	324.406	0.775	0	40	DCAB	
CCc1ccc(N2C(=O)[C@@H]3C(C(=O)OC)=NN[C@H]3C2=O)cc1	100857539	NCEUTQXYMUSLCC-WDEREUQCSA-N	301.302	0.239	0	40	DCAB	
CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)noc2C)C1	44891337	CYXLMFVYNHLHOY-SNVBAGLBSA-N	301.368	0.438	0	40	DCAB	
C[C@@H](CNC(=O)Nc1ccc(N(C)C)nc1)N1CCOCC1	44951560	DLMQQRGECZWQEF-LBPRGKRZSA-N	307.398	0.990	0	40	DCAB	
COCCNC(=O)/C=C/c1ccc(CN(C)S(C)(=O)=O)o1	20449818	OPRXGGSLMNFTKO-VOTSOKGWSA-N	316.379	0.447	0	40	DCAB	
Cc1nc(C)c(C)c(N(C)C[C@H](O)CN2CCN(C)CC2)n1	97228107	LKYRVOQXJRTRLF-HNNXBMFYSA-N	307.442	0.446	0	40	DCAB	
CC(=O)c1c(C)[nH]c(C(=O)N[C@H](C)C(=O)N2CCOCC2)c1C	62885675	NIVOHYSKDFDXIQ-LLVKDONJSA-N	321.377	0.811	0	40	DCAB	
CC1(C)[C@@H](C(=O)O)[C@H]1C(=O)Nc1cccc(-n2cnnn2)c1	71280286	BWONXPRRGAISFT-WDEREUQCSA-N	301.306	0.958	0	40	DCAB	
Cc1nn(CCO)c(C)c1CNCC(=O)NCc1ccco1	65476947	LERBSPISMPBTKG-UHFFFAOYSA-N	306.366	0.491	0	40	DCAB	
CCOc1ccc(C(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1	6662151	PWAYKZZMUNBNNH-UHFFFAOYSA-N	317.345	0.413	0	40	DCAB	
COC(=O)C1=C(C)NC(=O)C[C@H]1C(=O)NCCc1ccccc1	9483650	IIYJIGSUNJRTFU-CYBMUJFWSA-N	316.357	0.928	0	40	DCAB	
Cc1nnc2ccc(N3CCN(Cc4nccn4C)CC3)nn12	69444187	QBNLUVYZELCDSE-UHFFFAOYSA-N	312.381	0.488	0	40	DCAB	
O=C(NCCNc1nnnn1-c1ccccc1)c1ccccn1	69561011	ZGHKTDTZJQQAKJ-UHFFFAOYSA-N	309.333	0.899	0	40	DCAB	
NC(=O)c1ccc(OCC(=O)N2CCO[C@H]3CCC[C@H]32)cc1	71830317	NLMNZXVTWLUTCB-KGLIPLIRSA-N	304.346	0.944	0	40	DCAB	
CN(C1CCN(C(=O)C[C@@H]2CCCO2)CC1)S(C)(=O)=O	70450209	ZDJVAZWHQWDXHM-LBPRGKRZSA-N	304.412	0.438	0	40	DCAB	
O=C(Cn1cnnn1)N[C@@H]1CCN(c2ccc(Cl)c(F)c2)C1	95978289	DVIVDHGWVGHRBC-SECBINFHSA-N	324.747	0.861	0	40	DCAB	
Cc1cc(C)c(CNC(=O)[C@@H]2CC(=O)N(C(C)C)C2)c(=O)[nH]1	89568533	REMZCOAKMZZQES-GFCCVEGCSA-N	305.378	0.865	0	40	DCAB	
CCOC1CN(C(=O)NC[C@@]23CNC[C@@]2(C(F)(F)F)C3)C1	1551539444	BSIKWTLHTMWYDB-NEPJUHHUSA-N	307.316	0.959	0	40	DCAB	
CC(=O)N(C)c1ccc(NC(=O)N[C@@H]2CCCN(C)C2=O)cn1	529125139	YZCXSXYXBWXFQJ-GFCCVEGCSA-N	319.365	0.807	0	40	DCAB	
CN(C)C(=O)[C@H]1CCCN1C(=O)c1cccc2nc(O)[nH]c12	553426238	AEVJJMNIBXJQAE-LLVKDONJSA-N	302.334	0.961	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1c[nH]c2ccc(F)cc2c1=O	44891630	BXTSXVWJKHJNAT-SECBINFHSA-N	324.333	0.584	0	40	DCAB	
CNS(=O)(=O)c1cccc(C(=O)NCCCn2ccnc2)c1	47465540	KLJSGWUGKZLIIF-UHFFFAOYSA-N	322.390	0.611	0	40	DCAB	
CNC(=O)[C@H](CC(C)C)NC(=O)c1nc2nc(C)cc(C)n2n1	69456628	WAEKTPHROKCJQL-NSHDSACASA-N	318.381	0.632	0	40	DCAB	
CC(=O)N1[C@H]2CCN([C@@H]3CCOC3)C[C@H]2C[C@@H]1Cn1cccn1	96064453	FLMVNACLOOLBHQ-VQHPVUNQSA-N	318.421	0.983	0	40	DCAB	
Cn1cc(N2C(=O)C[C@@H]3[C@@H]2CCN3C(=O)c2cnccn2)cn1	96055750	IIFAISFVRLQTBT-QWHCGFSZSA-N	312.333	0.230	0	40	DCAB	
CC(C)C(=O)N1C[C@@H]2COCCN2C2(C1)CN(C(=O)C1CC1)C2	604381840	RFKYOIHLGOZRGZ-CQSZACIVSA-N	321.421	0.176	0	40	DCAB	biogenic,in-vitro
O[C@H]1CN(Cc2ccc(OCCF)cc2)C[C@@H]1N1CCOCC1	257265166	LXPFICOLDPYUSC-IRXDYDNUSA-N	324.396	0.912	0	40	DCAB	
Cc1c[n+]([O-])n(-c2ccc3cc(-n4cncn4)c(=O)oc3c2)n1	255187663	FZZCUDKKRPRCKO-UHFFFAOYSA-N	310.273	0.501	0	40	DCAB	
CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)c1ccc(OC(C)C)cc1	257341558	ZKWUQNFHAUUGHY-CABCVRRESA-N	319.405	0.880	0	40	DCAB	
O=S(=O)(O)OCCS(=O)(=O)c1ccc(Cl)cc1	255189812	SGFKAWKASZZAAR-UHFFFAOYSA-N	300.741	0.933	0	40	DCAB	
CN1CCN(C(=O)C2=Cc3ccccc3OC2)C[C@@H](C(N)=O)C1	257299050	RONJVTHXINGFKA-AWEZNQCLSA-N	315.373	0.338	0	40	DCAB	
CC(C)CO[C@H](C)C(=O)N1CCC[C@H](NS(C)(=O)=O)C1	42773244	VOZDGTQKKMHCGZ-NEPJUHHUSA-N	306.428	0.588	0	40	DCAB	
O[C@@H]1C[C@@H](c2nc(-c3cnccn3)no2)N(Cc2ncc[nH]2)C1	15674058	HQCMPEPGARYLMS-KOLCDFICSA-N	313.321	0.558	0	40	DCAB	biogenic,in-vitro
Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)NCCO)c(C)c1	16267454	BFXVNZOUVKZQOL-UHFFFAOYSA-N	314.407	0.341	0	40	DCAB	
CCc1cc(C(=O)N2CC[C@@H]3OCC(=O)N(C)C[C@H]3C2)on1	2037984624	HPBPVJSQQSMKLY-JQWIXIFHSA-N	307.350	0.556	0	40	DCAB	
Cc1ncsc1C(=O)N1CC[C@@]2(COCC(=O)N(C)C2)C1	2037985431	JRCYVMRKNLFYME-AWEZNQCLSA-N	309.391	0.772	0	40	DCAB	
CCN1C[C@@]2(COCCN(C(=O)C3CC(C)C3)C2)OCC1=O	1614927947	HIUURHJBVVERQT-SEEARECTSA-N	310.394	0.509	0	40	DCAB	
O=C(Cc1ccc(F)cn1)N1CCCn2nnc(CO)c2C1	1565550033	NDYKRWBGEPJBDU-UHFFFAOYSA-N	305.313	0.280	0	40	DCAB	
Cn1cnc(C(=O)N2CCc3ncnc(-c4cncnc4)c3C2)n1	2055771691	QXOUBLMFARGFCS-UHFFFAOYSA-N	322.332	0.261	0	40	DCAB	
CCOC(=O)C1=NN[C@H]2C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@H]12	100916240	HPDVHPKKACYSDP-NWDGAFQWSA-N	315.329	0.684	0	40	DCAB	
NC(=O)CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1	387221	NKCZDRXBLFMWCM-UHFFFAOYSA-N	301.331	0.686	0	40	DCAB	
Cc1c(C(=O)NCc2ccc(CS(N)(=O)=O)cc2)cnn1C	32831849	LVHYARBXRDBGMA-UHFFFAOYSA-N	322.390	0.447	0	40	DCAB	
CCOC(=O)[C@@H](C[C@](CO)(C(C)=O)C(=O)OCC)C(C)=O	1670539	VTQKQEPGWWARIG-FZMZJTMJSA-N	302.323	0.276	0	40	DCAB	
CC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	2508299	JMAZYXIVZMESFH-ZDUSSCGKSA-N	303.318	0.416	0	40	DCAB	
CC(=O)OC[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21	4011503	PHWOTSJWWWEKMS-IIRVCBMXSA-N	302.323	0.946	0	40	DCAB	
CC1=C(C(N)=O)[C@H](c2ccccc2)N2NC(CCCO)=NC2=N1	4177159	LFXLZAQQWTZYFV-AWEZNQCLSA-N	313.361	0.848	0	40	DCAB	
O[C@@H]1CO[C@@H]2[C@@H](n3nnnc3SCc3ccco3)CO[C@H]12	4259309	IUYMWOGSBKOJNG-LNFKQOIKSA-N	310.335	0.258	0	40	DCAB	biogenic,in-vitro
Cc1ccccc1OS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	4338495	WDLKBGBCSNCDRI-UHFFFAOYSA-N	310.331	0.160	0	40	DCAB	
COc1ccccc1N1C(=O)[C@H]2[C@@H]3C[C@@H]([C@@H](O)[C@H]3O)[C@H]2C1=O	6182621	PWUYLOQJZOPQAR-VFUWWIHJSA-N	303.314	0.172	0	40	DCAB	
COc1ccc(OC)c([C@H]2NC(=O)NC3=C2C(=O)N(C)C3)c1	7991003	WDMNSYQAMDGSMH-CYBMUJFWSA-N	303.318	0.784	0	40	DCAB	
CN1N=C(c2ccccc2)Cn2c1nc1c2c(=O)n(C)c(=O)n1C	9060188	XTCMNRSBGWOHDW-UHFFFAOYSA-N	324.344	0.288	0	40	DCAB	
O=C1NC2=C(C(=O)N(CCCO)C2)[C@H](c2ccc(F)c(F)c2)N1	12144529	MOISGDYEDUQBCS-ZDUSSCGKSA-N	323.299	0.797	0	40	DCAB	
COC(=O)[C@@H](C)OC(=O)c1cc(S(N)(=O)=O)ccc1OC	14070661	ADHPQXJCXVWYRQ-SSDOTTSWSA-N	317.319	0.061	0	40	DCAB	
COc1ccc(C(=O)NN2C(=O)[C@@H]3[C@H]4C=C[C@H](O4)[C@@H]3C2=O)cc1	17969124	NVTXREHUIIOIME-MPZDIEGVSA-N	314.297	0.278	0	40	DCAB	
CCOCC(=O)NC1CCN(c2ncc3c(n2)CCOC3)CC1	19530996	VHVRHCVPITYXKM-UHFFFAOYSA-N	320.393	0.671	0	40	DCAB	
C[C@H]1CN(C(=O)Cn2nnn(-c3cccs3)c2=O)C[C@@H](C)O1	29974274	VNRXHPZWXAQTJB-AOOOYVTPSA-N	323.378	0.126	0	40	DCAB	
O=C(Cn1ccc(=O)[nH]c1=O)NCCCOc1ccccc1F	32263562	HYFSAPYVMXLNQL-UHFFFAOYSA-N	321.308	0.261	0	40	DCAB	
COC(=O)C1=CCCCC[C@@H](N2CC3OC2O3)[C@@H]1C(=O)OC	33848913	JPFOBFOIRMPWHL-NGWKBDRKSA-N	311.334	0.790	0	40	DCAB	
CCOC(=O)C(Cc1ccncc1)(NC(C)=O)C(=O)OCC	34161533	RGXXPOSPOXYBRD-UHFFFAOYSA-N	308.334	0.625	0	40	DCAB	
COc1cccc(O[C@H](C)C(=O)NCCN2CCOCC2)c1	41288526	GZBFDSMYLBGNFW-CYBMUJFWSA-N	308.378	0.911	0	40	DCAB	
Cc1ccc2nc(SCC(=O)NC(N)=O)n(C)c(=O)c2c1	42177446	UVDGHJADVHRVSH-UHFFFAOYSA-N	306.347	0.529	0	40	DCAB	
Cc1cc(C)n(CC(=O)NC2CCN(S(C)(=O)=O)CC2)n1	44860421	YOLMGZBHYKROGE-UHFFFAOYSA-N	314.411	0.040	0	40	DCAB	
O=C(NCCc1ccccc1F)N[C@@H]1CCS(=O)(=O)C1	48276324	BCGJQDPAAYKVEO-LLVKDONJSA-N	300.355	0.855	0	40	DCAB	
O=C(NC[C@H]1COCCO1)[C@H]1CC(c2cccc(F)c2)=NO1	55846880	BLYUKWUYCWZASA-GXTWGEPZSA-N	308.309	0.850	0	40	DCAB	
Cc1cc(C)n(C2CN(CC(=O)N[C@H]3CCCCNC3=O)C2)n1	69515428	FSVPJYPWTQLFDP-AWEZNQCLSA-N	319.409	0.142	0	40	DCAB	
Cc1cnn(CC(=O)N2CCN(C[C@H](O)C(C)(C)C)CC2)c1	69952037	XHGWMBFJVKKUMF-AWEZNQCLSA-N	308.426	0.743	0	40	DCAB	
C[C@@H](C(=O)NC(N)=O)N1CCC[C@H](C(=O)N2CCCCCC2)C1	70009335	WNFOXZFGTKIXAK-STQMWFEESA-N	324.425	0.684	0	40	DCAB	
CS(=O)(=O)Cc1ccc(CNC(=O)c2ccc[nH]c2=O)cc1	71819997	VOPHSJHMWCOOKF-UHFFFAOYSA-N	320.370	0.850	0	40	DCAB	
Cc1cnc(C(=O)NC[C@@H](Cc2ccc(F)cc2)C(N)=O)cn1	71826895	FPJCOIWPXPXUIL-GFCCVEGCSA-N	316.336	0.998	0	40	DCAB	
CN(C)C(=O)CCc1cncc([C@H]2CCCN2C(=O)CO)n1	72360529	QOTBYGPLIUODFH-CYBMUJFWSA-N	306.366	0.153	0	40	DCAB	
CN(C)Cc1ccc(C(=O)N2CCO[C@@](C)(C(N)=O)C2)cc1	72378241	KTPBRYXBQKYXGI-MRXNPFEDSA-N	305.378	0.465	0	40	DCAB	
Cc1c[nH]nc1[C@H]1CCN(S(=O)(=O)N2CCOCC2)C1	72385315	HMHFAPBKSNDIQZ-NSHDSACASA-N	300.384	0.084	0	40	DCAB	
Cc1ccc(C(=O)NC[C@H](O)COc2ccccc2)c(=O)[nH]1	75119755	CWQIETJLUHPZES-LBPRGKRZSA-N	302.330	0.853	0	40	DCAB	
CCc1nc([C@@H]2CCCN2CCCN2C(=O)CNC2=O)no1	75573260	DFZWCLVDPSYWDD-JTQLQIEISA-N	307.354	0.711	0	40	DCAB	
Cc1n[nH]c([C@@H]2CN(C(=O)c3ccc(N(C)C)nn3)CCO2)n1	76045017	ACUJINHPQYQEIK-NSHDSACASA-N	317.353	0.183	0	40	DCAB	
Cn1cc(S(=O)(=O)NCCSc2nccn2C)cn1	77383471	FDNVYWUOOGZFEB-UHFFFAOYSA-N	301.397	0.224	0	40	DCAB	
Cc1cnc(CN2CCc3ccc(S(N)(=O)=O)cc32)cn1	78950045	YXFNBSKOSRBQFU-UHFFFAOYSA-N	304.375	0.995	0	40	DCAB	
COCCN(C(=O)CN(C)c1ncnc2[nH]cnc12)C1CC1	95954262	QXROYGZIBYKCFG-UHFFFAOYSA-N	304.354	0.427	0	40	DCAB	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)NC[C@@H]2CCCS2(=O)=O)C1	95967367	PJHADRCTVVQZEI-TUAOUCFPSA-N	324.468	0.376	0	40	DCAB	
CS(=O)(=O)[C@@H](CO)[C@@H](O)c1ccc(Br)cc1	96521763	QQLPXBFKWTUGAI-UWVGGRQHSA-N	309.181	0.888	0	40	DCAB	
Cc1cnn(CCNC(=O)N2CCCN(C(=O)C3CC3)CC2)c1	97102927	INYCSPMKXKLXNI-UHFFFAOYSA-N	319.409	0.845	0	40	DCAB	
C[C@@H]1CN(C[C@@H](O)Cn2nc(-c3ccco3)oc2=O)C[C@@H](C)O1	106830555	BZICFCPHWAXTFG-IJLUTSLNSA-N	323.349	0.566	0	40	DCAB	
CS(=O)(=O)NC1CC2(CCN(C(=O)c3cccnc3)C2)C1	108533884	KTQFOAGPWGCVOS-UHFFFAOYSA-N	309.391	0.626	0	40	DCAB	
Cn1nc(C(=O)NC[C@H]2CCCN2c2nccs2)ccc1=O	206779858	RLEVPALTQXTULB-SNVBAGLBSA-N	319.390	0.636	0	40	DCAB	
COc1cncc(O[C@H]2CCCN(C(=O)Cn3cccn3)C2)n1	225498674	WEFPTICYSGYGIY-LBPRGKRZSA-N	317.349	0.752	0	40	DCAB	
CS(=O)(=O)N1[C@H]2CC[C@H]1Cn1c(nc3ccccc3c1=O)C2	247564402	ZXIZPZUZQKQLBQ-QWRGUYRKSA-N	319.386	0.745	0	40	DCAB	
CO[C@H]1CSC2(C1)CN(S(=O)(=O)c1cccnc1)C2	247835618	JADBUUXSHBXCSZ-SNVBAGLBSA-N	300.405	0.977	0	40	DCAB	
CNC(=O)C[C@H]1CN(C(=O)COC2CCCC2)Cc2ccnn21	247948336	KPIYUJCPCSKVJE-ZDUSSCGKSA-N	320.393	0.862	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@]1(N)COC	252515888	OIQCYFAQKFLRSR-BFHYXJOUSA-N	313.375	0.660	0	40	DCAB	
Cc1nccn1CC(=O)N1CCOC[C@@H]1CCc1cnccn1	257204148	ATFNWNJKRBXQBO-HNNXBMFYSA-N	315.377	0.842	0	40	DCAB	
CC(C)Cc1cc(C(=O)N2CCN(C)C[C@H](C(N)=O)C2)on1	257210828	BWIMPXSZAVUVLA-NSHDSACASA-N	308.382	0.362	0	40	DCAB	
CC(=O)N1CCN(C(=O)Cc2ccc(C)s2)C[C@@H](C(N)=O)C1	257245365	IPDMLKQPQZEZNB-LBPRGKRZSA-N	323.418	0.391	0	40	DCAB	
Cc1cn(C)c([C@H]2CCCN(C(=O)Cn3cccnc3=O)C2)n1	257269898	MRWTZRSXYMRFPL-ZDUSSCGKSA-N	315.377	0.691	0	40	DCAB	
CN1CCN([C@@H]2CN(C(=O)/C=C/c3cccs3)C[C@H]2O)CC1	257307361	SYHXRHHYZSNYGB-DPOFCPOHSA-N	321.446	0.580	0	40	DCAB	
O=C(Cn1cnc2ccccc21)N1C[C@@H](O)[C@H](N2CCCC2)C1	257344146	ZVYQDSXFFYSBSZ-HZPDHXFCSA-N	314.389	0.704	0	40	DCAB	
CC(=O)c1sc(N2C(=O)N[C@H]3CS(=O)(=O)C[C@@H]32)nc1C	575420214	APHIFJVYWVMDER-YUMQZZPRSA-N	315.376	0.349	0	40	DCAB	
COc1cc(C=c2sc3n(c2=O)CCN=3)cc(OC)c1O	585680323	MVSBBUPHUIRWLK-UHFFFAOYSA-N	306.343	0.095	0	40	DCAB	
COC(=O)Cn1nc2n(c1=O)C(=O)N(c1cccc(Cl)c1)C2	1547201026	JDDNHMJADJVYRT-UHFFFAOYSA-N	322.708	0.860	0	40	DCAB	
Cc1cncc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)n1	1888881787	VDITXKVDFINBEC-UHFFFAOYSA-N	306.347	0.362	0	40	DCAB	
Cc1cncc(C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)n1	1889139455	XFEFWPICIBBMNL-ZDUSSCGKSA-N	304.350	0.248	0	40	DCAB	
CC(C)N1C[C@H]2CN(C(=O)c3cnccn3)CC[C@@H]2OCC1=O	2037984540	FDBPJDRHEICIHM-OCCSQVGLSA-N	318.377	0.575	0	40	DCAB	
Cc1ncccc1C(=O)N1CC[C@@]2(COCC(=O)N(C)C2)C1	2037984810	OKORDJKKOLTDOU-INIZCTEOSA-N	303.362	0.711	0	40	DCAB	
Cn1c(=O)c2c(nc3n2CCCN3C2CCCC2)n(C)c1=O	385804	NARMXGYEFNCBFB-UHFFFAOYSA-N	303.366	0.586	0	40	DCAB	
CC(C)(C)OC(=O)NCCc1nnc(SCC(N)=O)o1	530174	CRXHATZWBNEOGF-UHFFFAOYSA-N	302.356	0.714	0	40	DCAB	
O=C(Nc1ccc(N2CCCS2(=O)=O)cc1)C(=O)NC1CC1	5315339	GHXLXGNGDCCDDD-UHFFFAOYSA-N	323.374	0.444	0	40	DCAB	
O=C(Nc1ccccn1)C1CCN(c2ccc3nnnn3n2)CC1	12538460	JKSZUZVRVVSLAH-UHFFFAOYSA-N	324.348	0.769	0	40	DCAB	
Cn1nnc2c(SCC(=O)NC[C@@H]3CCCO3)ncnc21	13531874	DRFFGOOCQASVIY-QMMMGPOBSA-N	308.367	0.146	0	40	DCAB	
C[C@H]1CCCN(C(=O)Cn2nnn(-c3cccs3)c2=O)C1	14075992	QHJWQWZYRBICBL-JTQLQIEISA-N	307.379	0.749	0	40	DCAB	
CNS(=O)(=O)c1cccc(C(=O)N[C@@H](C)Cn2cccn2)c1	31396654	XEQMLRIXIWFTMJ-NSHDSACASA-N	322.390	0.610	0	40	DCAB	
Cn1nnnc1SCC(=O)Nc1nc2c(s1)C(=O)CCC2	38490448	UYULCTYJYLRGLD-UHFFFAOYSA-N	324.391	0.916	0	40	DCAB	
COc1ncccc1CNC(=O)c1ccc(S(N)(=O)=O)cc1	40498492	WDZJBLACLXCKBY-UHFFFAOYSA-N	321.358	0.668	0	40	DCAB	
Cn1cc(S(=O)(=O)NCCCOC[C@H]2CCCO2)cn1	40528072	OASFLLMQQCGRHC-LLVKDONJSA-N	303.384	0.284	0	40	DCAB	
Cc1cc(C)n2nc(C(=O)NC[C@H](C)N3CCCC3)nc2n1	40540843	KZOUNSTWFJLCGU-LBPRGKRZSA-N	302.382	0.955	0	40	DCAB	
Cc1ncsc1C(=O)N1CCC[C@@H](CNS(C)(=O)=O)C1	41164606	WPBDZTMUEVCYTQ-JTQLQIEISA-N	317.436	0.853	0	40	DCAB	
C[C@H](O)CNC(=O)C(=O)Nc1ccccc1Br	42645785	LGJAJVVAXSCPMM-ZETCQYMHSA-N	301.140	0.885	0	40	DCAB	
CC(C)CN1C[C@H](C(=O)NC[C@H]2CCS(=O)(=O)C2)CC1=O	45897828	JEMKBSIEHSPCHA-VXGBXAGGSA-N	316.423	0.042	0	40	DCAB	
CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@@H](c2nncn2C)C1	48285676	VWTJOJPTNPQFGG-OLZOCXBDSA-N	305.382	0.532	0	40	DCAB	
O=C(Nc1ccc(-n2cccn2)nc1)N[C@@H]1CCS(=O)(=O)C1	48368829	WJXFAATZHSHXDB-LLVKDONJSA-N	321.362	0.576	0	40	DCAB	
COc1ccnc(N2CCN(C(=O)[C@@H](C)n3cccn3)CC2)n1	57254060	LWVFPDFRLORVDP-GFCCVEGCSA-N	316.365	0.592	0	40	DCAB	
COCCN(CC(N)=O)S(=O)(=O)c1ccc(F)c(F)c1	58279293	XGBQMIWBYZACSZ-UHFFFAOYSA-N	308.306	0.087	0	40	DCAB	
COc1ccc2cc(C(=O)N3CCO[C@@H](C(N)=O)C3)[nH]c2c1	58434305	IDSWBNAYRCQRIV-CYBMUJFWSA-N	303.318	0.503	0	40	DCAB	
NC(=O)CN1CCCN(C(=O)c2n[nH]c3ccccc23)CC1	65514790	UKCRXGWZJPTGRO-UHFFFAOYSA-N	301.350	0.196	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)NC[C@@H]1CCOC1	65586881	QEKOYGPHBWSDPR-RYUDHWBXSA-N	319.427	0.136	0	40	DCAB	
CC(=O)NC[C@H]1CCCN(S(=O)(=O)N2CCCCCC2)C1	67436704	GJZOTWFRVWMIDT-CQSZACIVSA-N	317.455	0.955	0	40	DCAB	
CCOC(=O)CSCCn1ncc(C(=O)OCC)c1N	69811788	REVDHCMZICKGCA-UHFFFAOYSA-N	301.368	0.938	0	40	DCAB	
C[C@@H](O)CN1CCN(C[C@@H](O)COCc2cccs2)CC1	71877167	OERKKAULKQRDJC-ZIAGYGMSSA-N	314.451	0.624	0	40	DCAB	
Cc1nc(Cl)cc(N2CCC(CS(N)(=O)=O)CC2)n1	71899624	VCROKBHUXCZVJD-UHFFFAOYSA-N	304.803	0.943	0	40	DCAB	
CCn1nc2c(cc1=O)CN(CC(=O)Nc1cc(C)on1)CC2	72302162	OXJNVUXAVBHVAQ-UHFFFAOYSA-N	317.349	0.556	0	40	DCAB	
Cc1ccc(C(=O)N2CCN(Cc3nonc3C)CC2)c(=O)[nH]1	75125889	RHVIBRROWZLLOJ-UHFFFAOYSA-N	317.349	0.333	0	40	DCAB	
O=C(CCCNc1ncccn1)N[C@H]1CCc2nccn2C1	75572960	HDQCCXXNTQGNMM-LBPRGKRZSA-N	300.366	0.996	0	40	DCAB	
C[C@@H]1CN=C(N2CCN(CC(=O)NCC(F)(F)F)CC2)S1	89941282	WZVVTUHUWDEEHD-SECBINFHSA-N	324.372	0.774	0	40	DCAB	
CCOC(=O)N1CCC(NC(=O)c2cc(C)[nH]c(=O)n2)CC1	89984724	RCJKFUQTZOXTEF-UHFFFAOYSA-N	308.338	0.429	0	40	DCAB	
CC(C)[C@H](NC(=O)c1[nH]c(=O)[nH]c(=O)c1N)c1ccccc1	95961719	HCSDFFJIVLQPQU-NSHDSACASA-N	302.334	0.773	0	40	DCAB	
CCS(=O)(=O)N1C[C@H]2[C@H](Cc3nc(C)no3)COC[C@H]2C1	96040853	NGWSKQMFLGDKAG-UTUOFQBUSA-N	315.395	0.465	0	40	DCAB	
CNC(=O)[C@H]1C[C@H]2OCC[C@H]2N(Cc2cccnc2OC)C1	96041232	OALHSMOQPLSJDP-BFHYXJOUSA-N	305.378	0.816	0	40	DCAB	
O=C1C[C@@H]2[C@H](CCN2C(=O)c2ccnnc2)N1c1cccnc1	96081337	WBBYFBBWFJBIGK-UONOGXRCSA-N	309.329	0.892	0	40	DCAB	
CS(=O)(=O)N[C@H]1CN(Cc2ccncc2)[C@@H]2CCCO[C@H]12	96186856	KXLDJMWZKUOORW-BFHYXJOUSA-N	311.407	0.363	0	40	DCAB	
COC[C@@H]1CC2(CCN(CCO)CC2)CN1c1ncccn1	96240375	UNONMPMAOFHPNP-AWEZNQCLSA-N	306.410	0.776	0	40	DCAB	
Cc1nc(CN[C@H]2CS(=O)(=O)C[C@@H]2N2CCCC2)oc1C	96407660	XPTCILJDRLOWOT-STQMWFEESA-N	313.423	0.642	0	40	DCAB	
Cn1cc(N2CC[C@H](N[C@H](CO)c3ccccc3)C2=O)cn1	97081907	MUKGMNKPBMBGKP-LSDHHAIUSA-N	300.362	0.849	0	40	DCAB	
Cc1nn(C)c(C)c1CNc1c(NCCN(C)C)c(=O)c1=O	101697701	RHIRUXBGKXZBAO-UHFFFAOYSA-N	305.382	0.219	0	40	DCAB	
CN1C(=O)C(C(=O)c2noc3c2CCCC3)C(=O)N(C)C1=O	103502034	RPOJARCLNFMHRE-UHFFFAOYSA-N	305.290	0.403	0	40	DCAB	
COC[C@H](O)CN1CC[C@H](N(C)Cc2noc(C3CC3)n2)C1	108087690	XIISANZGPUGSJR-QWHCGFSZSA-N	310.398	0.460	0	40	DCAB	
CCNc1ccc(C(=O)O)cc1S(=O)(=O)NCCCO	217701329	RIFDQUDLDUZTTB-UHFFFAOYSA-N	302.352	0.477	0	40	DCAB	
COc1cncc(O[C@@H]2CCCN(C(=O)N3CCOCC3)C2)n1	225501252	YHXDVQHUXYMROL-GFCCVEGCSA-N	322.365	0.781	0	40	DCAB	
COC(=O)c1cccc(S(=O)(=O)NC2CCN(C)CC2)c1	225597533	BWFYUAMLQIIEGO-UHFFFAOYSA-N	312.391	0.846	0	40	DCAB	
O=S1(=O)CC[C@H](N(CCO)[C@H](O)c2ccc(Cl)cc2)C1	242750274	ZJNCKEJRNMZBRR-QWHCGFSZSA-N	319.810	0.812	0	40	DCAB	
O=C(c1ccoc1)N1CCN(C2CCS(=O)(=O)CC2)CC1	252523045	BSEVLVCWJOGTCN-UHFFFAOYSA-N	312.391	0.615	0	40	DCAB	
CCS(=O)(=O)c1ccc(N2CCN(CCO)[C@H](C)C2)cc1	252527765	DHVHZRQIMDTHHD-CYBMUJFWSA-N	312.435	0.983	0	40	DCAB	
CCCc1cc(C(=O)N2CC[C@](O)(CN3CCOCC3)C2)no1	257204786	AWHJOFHAGOUITF-INIZCTEOSA-N	323.393	0.536	0	40	DCAB	
Cn1ccnc1-c1cnc([C@H]2CCCN2S(C)(=O)=O)cn1	257223937	DZPDNGGBOHAZHH-GFCCVEGCSA-N	307.379	0.974	0	40	DCAB	
O=C(Cc1cccs1)N1CC[C@H](O)[C@@H](N2CCOCC2)CC1	257296365	RCMXAXKQVPJFBV-GJZGRUSLSA-N	324.446	0.975	0	40	DCAB	
O=C(CN1CCCCC1)NC[C@@]1(O)CCN(c2cnccn2)C1	257333901	YDPOSEMHPHEFSS-INIZCTEOSA-N	319.409	0.020	0	40	DCAB	
CC(C)[C@@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)N(C)C)C1	260901759	NRUIFQKIRJKDDT-NEPJUHHUSA-N	305.444	0.666	0	40	DCAB	
CN1CCN(C[C@H]2CC3(CCN(C(=O)C4CC4)CC3)O2)CC1	306142438	WZIOHRNARIGWGL-OAHLLOKOSA-N	307.438	0.794	0	40	DCAB	
Cc1nccnc1N1CCN(C(=O)CCc2ncc[nH]2)CC1	329361432	YOSMQOTUVVMCLI-UHFFFAOYSA-N	300.366	0.790	0	40	DCAB	
OCc1ccc(CN2CC[C@@H](Nc3ccc4nccn4n3)C2)o1	548678039	XWTCSAUNZLNWPA-GFCCVEGCSA-N	313.361	1.501	0	40	DCAB	
O=C1N[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2ncccc2c1	575425258	SAUCNFXAXZAKMC-STQMWFEESA-N	303.343	0.930	0	40	DCAB	
O=C(Cn1ncccc1=O)N[C@@H]1CCN(Cc2ccsc2)C1	618256977	NLMYKOHSBWJGAN-CYBMUJFWSA-N	318.402	0.696	0	40	DCAB	
CN(C)C[C@@H]1CC[C@]2(COCCN(C(=O)[C@H]3[C@H]4COC[C@H]43)C2)O1	1565547418	PJQBUNXBDFSEIO-JBXGNFEISA-N	324.421	0.217	0	40	DCAB	
CC(C)CNC(=O)[C@@H]1C[C@H]2CN(C(=O)C3CC(O)C3)C[C@H]1O2	1565553557	DDBSGQKHKLIHNP-PNKMZZHYSA-N	310.394	0.145	0	40	DCAB	
Fc1cccnc1N1C[C@@H]2CN(CCn3nccn3)C[C@H]2C1	2086939572	RHTCJWZEIBFICO-STQMWFEESA-N	302.357	0.880	0	40	DCAB	
O=C(c1cnc2n(c1=O)CCS2)N(C[C@@H]1CCOC1)C1CC1	46937448	BXHYJYMXDUEBGF-JTQLQIEISA-N	321.402	0.990	0	40	DCAB	
O=C1CCC(C(=O)N2CCN(Cc3ccsc3)CC2)=NN1	37495345	QUQFISOBHDCAAJ-UHFFFAOYSA-N	306.391	0.658	0	40	DCAB	
COc1ccc(C(=O)OCC(=O)N2CCCC[C@H]2C(N)=O)cc1	7888798	ZTJKNNFWCBJBHZ-ZDUSSCGKSA-N	320.345	0.718	0	40	DCAB	
Cc1cccc(OC[C@H](O)CN2CCN(CCO)CC2)c1C	26780491	DEUUWULPTJQSML-MRXNPFEDSA-N	308.422	0.653	0	40	DCAB	
Cc1nn(C)cc1CN(C)c1nc(N)nc2c1nc(C)n2C	57279140	NRKYYWDGQUZQPP-UHFFFAOYSA-N	300.370	0.932	0	40	DCAB	
CC(C)CN1CCO[C@@H](CNS(=O)(=O)N2CCCCC2)C1	26958760	OWKPQQPMRUANPO-AWEZNQCLSA-N	319.471	0.664	0	40	DCAB	
CC(=O)N1CCc2cc(S(=O)(=O)NC[C@@H]3CCOC3)ccc21	48261936	PSMVKHDIFUWSEW-LBPRGKRZSA-N	324.402	0.910	0	40	DCAB	
CCN(C[C@H]1CCOC1)C(=O)[C@@H]1CCCN(S(C)(=O)=O)C1	48263395	HDMCTXZLIPFLTO-CHWSQXEVSA-N	318.439	0.543	0	40	DCAB	
COC(=O)[C@H]1C2[C@@H]3[C@H]4C([C@H]1C(=O)OC)[C@@H]1C4C3(C(=O)OC)[C@H]21	104281494	PCKYFRAOTBBMKI-COEIAVAISA-N	306.314	0.106	0	40	DCAB	
CCc1nnc2n1C[C@H](NC(=O)[C@@H]1CCCN1C(C)=O)CC2	97199205	UGXGQEPIAFGBCA-NEPJUHHUSA-N	305.382	0.282	0	40	DCAB	
CN(C)CCCNC(=O)C(=O)Nc1ccc2nsnc2c1	13736097	VYMHWOFFXCXRSS-UHFFFAOYSA-N	307.379	0.698	0	40	DCAB	
CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCC(N)=O	65552589	PXEIPVWJVCLZJI-LBPRGKRZSA-N	311.769	0.696	0	40	DCAB	
COc1ccc(CNC(=O)C[S@](=O)CC(=O)O)cc1OC	5351451	CONGEKDSFSXCHV-OAQYLSRUSA-N	315.347	0.153	0	40	DCAB	
O=C(NCCNC(=O)c1cccnc1Cl)c1cnccn1	9305692	CKCOEFWYXAMCEN-UHFFFAOYSA-N	305.725	0.685	0	40	DCAB	
O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCCO	9305196	ZBDDIBKHCALSNS-UHFFFAOYSA-N	320.349	0.043	0	40	DCAB	
Cc1cc(NC(=O)[C@@H]2CCCO2)n([C@@H]2CCS(=O)(=O)C2)n1	84101975	LMVPPCAJZQLUEH-MNOVXSKESA-N	313.379	0.669	0	40	DCAB	
Cc1cc(NC(=O)c2ccnn2C)n([C@H]2CCS(=O)(=O)C2)n1	84102058	YVEKSBXIZQPYPV-JTQLQIEISA-N	323.378	0.537	0	40	DCAB	
COc1ccccc1CNC(=O)CN1CCO[C@H](CN(C)C)C1	70020645	AEFNDHGRCRPCSA-OAHLLOKOSA-N	321.421	0.574	0	40	DCAB	
O=C(c1cc[nH]n1)N1CCN(C[C@@H](O)c2ccccc2)CC1	70016045	IEKLJGNTRBWOOL-OAHLLOKOSA-N	300.362	0.901	0	40	DCAB	
CCN1CCN(C[C@H](C)CNC(=O)N2CCC[C@@H](O)C2)CC1	74657418	PWHZDHRGZJIKPQ-HUUCEWRRSA-N	312.458	0.426	0	40	DCAB	
COc1ccc(CNC(=O)[C@@H]2NCc3ncncc32)cc1OC	1553366050	WWXBBJQKTVOPJD-OAHLLOKOSA-N	314.345	0.955	0	40	DCAB	
C[C@@H]1NC(=S)N(Cc2ccc(NS(C)(=O)=O)cc2)C1=O	48642168	XTMDQRLADZHPPM-QMMMGPOBSA-N	313.404	0.663	0	40	DCAB	
Cc1ccccc1CC(=O)N1CCC2(CC1)NC(=O)NC2=O	44894574	RQZBBSWLSIIHEU-UHFFFAOYSA-N	301.346	0.738	0	40	DCAB	
Cn1ccnc1C(=O)N1C[C@@H]2OCCN(C[C@H]3CCCO3)[C@@H]2C1	96081724	DWMSTCKLNMXWBZ-MCIONIFRSA-N	320.393	0.124	0	40	DCAB	
CCS(=O)(=O)N1C[C@H]2CN(c3ccsc3)C(=O)[C@H]2C1	96053700	ZARSKEMZHXCRLG-ONGXEEELSA-N	300.405	0.992	0	40	DCAB	
O=C(c1ccco1)N1C[C@@H]2C[C@H](C1)CN2S(=O)(=O)C1CC1	96252292	JXSVLJGBPIAEPB-MNOVXSKESA-N	310.375	0.918	0	40	DCAB	
O=C(c1ccoc1)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1	96054434	LHVBDWQRTGQFKM-OLZOCXBDSA-N	300.318	0.799	0	40	DCAB	
O=C(NCc1ccccc1CN1CC[C@@H](O)C1)c1cnccn1	97237872	NYRGTESWVYFOAC-OAHLLOKOSA-N	312.373	0.973	0	40	DCAB	
COCC(=O)NCCNS(=O)(=O)c1cc(C)ccc1C	25727087	AWUWKNWVGINOQK-UHFFFAOYSA-N	300.380	0.344	0	40	DCAB	
CNCC(=O)N1CCC[C@@H]1c1cccc(CN2CCOCC2)n1	257276617	NUMPXZISWHCYBG-MRXNPFEDSA-N	318.421	0.797	0	40	DCAB	
C[C@@H](C1CC1)N(C)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1	25510485	QMMDBWBCZITNIZ-QMMMGPOBSA-N	323.374	0.635	0	40	DCAB	
COCCNC(=O)Cc1cn2c(n1)[C@H](C)N(C(=O)C(C)C)CC2	585096525	RKOVFLFTAGUEOG-LBPRGKRZSA-N	322.409	0.747	0	40	DCAB	
CCCN(CCO)CC(=O)N1CCC[C@H](C(=O)OCC)C1	52915284	IUCNXBUWZCLHQL-ZDUSSCGKSA-N	300.399	0.492	0	40	DCAB	
CCN(CC)S(=O)(=O)N[C@@H](C)C(=O)N1CCCC[C@@H]1C	58268650	MEHUNOUWGACVQE-RYUDHWBXSA-N	305.444	0.952	0	40	DCAB	
CN(CCO)C[C@H]1COCCN1C(=O)COc1ccccc1	85469921	LRWKUFXXAZKWMX-AWEZNQCLSA-N	308.378	0.217	0	40	DCAB	
Cn1cc([C@@](C)(O)CNC(=O)[C@H]2COc3ccccc32)cn1	78939700	MPXDSTZGCLHVLK-BBRMVZONSA-N	301.346	0.920	0	40	DCAB	
C[C@H](CCO)NC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1	84637397	WDJMRSAKXFKNFI-SNVBAGLBSA-N	312.391	0.628	0	40	DCAB	
COc1ccc2c(COC(=O)Cn3cnnn3)cc(=O)oc2c1	5938693	DNQKVSDXQKJFPY-UHFFFAOYSA-N	316.273	0.532	0	40	DCAB	
CC(C)N1CCC[C@@]2(CC1)Cc1c(n(C)c(=O)n(C)c1=O)O2	2037846395	PVMMITSHXDYEHB-MRXNPFEDSA-N	307.394	0.652	0	40	DCAB	
CC(C)NC(=O)[C@@H]1CCc2c(C(=O)N3CC(F)C3)ncn2C1	2055715755	GQNMYJPAVNGALX-SNVBAGLBSA-N	308.357	0.764	0	40	DCAB	
COC(=O)CCNC(=O)c1ccc(Cl)cc1-n1cnnn1	20427119	HNJQTJBCRNFCSQ-UHFFFAOYSA-N	309.713	0.609	0	40	DCAB	
O=c1c(NCCCn2ccnc2)c(NCc2ccccn2)c1=O	101695699	XPRYDUCMNNWBFV-UHFFFAOYSA-N	311.345	0.988	0	40	DCAB	
C[C@H](C[C@@H](C)C(=O)N1CCOCCOCCOCC1)C(=O)O	5004218	ROUJABBPLJRZBQ-CHWSQXEVSA-N	317.382	0.625	0	40	DCAB	
Cn1nnnc1S[C@@H](C(=O)N1CCOCC1)c1ccccc1	6841887	MHXVYWCZILDMEW-GFCCVEGCSA-N	319.390	0.902	0	40	DCAB	
Cn1c(=O)c2nc(Cc3ccc4c(c3)OCO4)[nH]c2n(C)c1=O	8616174	WOFLFQKMXURSBU-UHFFFAOYSA-N	314.301	0.280	0	40	DCAB	
COc1nn(C)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1	9069594	QWJUYBCEGLXKFL-UHFFFAOYSA-N	318.333	0.620	0	40	DCAB	
CCNC(=O)CN(c1ccc(OC)cc1OC)S(C)(=O)=O	22273401	OUWCCIMBXGQXJI-UHFFFAOYSA-N	316.379	0.606	0	40	DCAB	
CNC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)N1CCOCC1	32804033	KVMMOTOOVQISNM-HNNXBMFYSA-N	317.389	0.018	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)CCNC(=O)C2CCCC2)C[C@@H](C)O1	32914985	HVSUHQJQXRLIIG-TXEJJXNPSA-N	318.439	0.732	0	40	DCAB	
CSCC[C@H](N)C(=O)N1CCN(Cc2ccncc2)CC1	40464491	LPJIKDRIRGRKNO-AWEZNQCLSA-N	308.451	0.806	0	40	DCAB	
CC(C)CN1C[C@H](C(=O)NC[C@@H]2CCS(=O)(=O)C2)CC1=O	45897824	JEMKBSIEHSPCHA-NWDGAFQWSA-N	316.423	0.042	0	40	DCAB	
Cc1noc(C2CCN(C(=O)[C@@H]3CCN(C)C(=O)C3)CC2)n1	53448400	PSLKCBYSXXHGBW-GFCCVEGCSA-N	306.366	0.952	0	40	DCAB	
CC(=O)N1CCC[C@@H](C(=O)N[C@@H](C(N)=O)c2ccccc2)C1	55209608	ARGLMOCWHTUFEO-ZIAGYGMSSA-N	303.362	0.588	0	40	DCAB	
COC(=O)c1ccccc1S(=O)(=O)N1CCN(C2CC2)CC1	58181164	NYEZYMXFMJVERC-UHFFFAOYSA-N	324.402	0.942	0	40	DCAB	
O=C(OCC1CC1)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1	58232040	SNXSKVJBABHHLY-UHFFFAOYSA-N	314.363	0.602	0	40	DCAB	
O=C(Cn1c(=O)cnc2ccccc21)N[C@H]1CCc2nccn2C1	65463143	OXCUFEBYEZVWKU-LBPRGKRZSA-N	323.356	0.724	0	40	DCAB	
O=C(Cc1ccc(-n2cnnn2)cc1)N[C@@H]1CCc2nccn2C1	65475835	ZPCBVKZWSVXLMK-CYBMUJFWSA-N	323.360	0.533	0	40	DCAB	
C[C@H](O)CN1CCN(C(=O)CN(C)Cc2ccccc2)CC1	69870697	AIWBBFSBVHPFLT-HNNXBMFYSA-N	305.422	0.643	0	40	DCAB	
O=C(Cn1cccn1)N1CCN(C[C@@H](O)c2ccccc2)CC1	71863663	XOILYZJAMKCHOI-MRXNPFEDSA-N	314.389	0.761	0	40	DCAB	
C=C1c2ccccc2C(=O)N1CC(=O)NCCS(C)(=O)=O	83984650	DYGHYFWIZXTZLS-UHFFFAOYSA-N	308.359	0.274	0	40	DCAB	
CC(=O)N1CCC[C@H](C(=O)N2CCN([C@@H]3CCC[C@@H]3O)CC2)C1	84718309	HBFRUXBTZAHDGT-XHSDSOJGSA-N	323.437	0.303	0	40	DCAB	
CC(=O)N1CCN(C(=O)NCc2nnc3ccccn23)CC1	89954507	QFSMVDYISMLGJC-UHFFFAOYSA-N	302.338	0.103	0	40	DCAB	
O=C([C@H]1CCCO1)N1CCn2cc(Cn3cncn3)nc2C1	96068006	CUZULEIGFYMXLP-GFCCVEGCSA-N	302.338	0.044	0	40	DCAB	
Cn1cccc1C(=O)NCc1cc(=O)n2c(n1)CNCCC2	96197649	DHVBJFFWLRFKDT-UHFFFAOYSA-N	301.350	0.005	0	40	DCAB	
COCC(=O)N1CCOC[C@]2(CCN(Cc3nccn3C)C2)C1	96202084	CYVMJMKYAPACDX-INIZCTEOSA-N	322.409	0.117	0	40	DCAB	
Cc1noc(C[C@H]2C[C@H]3CN(C(=O)c4cnccn4)C[C@H]3O2)n1	96219284	PAXFZEOCDVGLOY-DMDPSCGWSA-N	315.333	0.640	0	40	DCAB	
COC(=O)CN1CCC(NC2(c3noc(C)n3)CCC2)CC1	97085104	IIQPOAZETFTUDN-UHFFFAOYSA-N	308.382	0.984	0	40	DCAB	
Cn1cc(CN2C[C@H]3OCC[C@H]3[C@H](C(=O)NC3CC3)C2)cn1	97953399	LZFMFGLBKSBWDZ-RRFJBIMHSA-N	304.394	0.536	0	40	DCAB	
CN1[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@H]12	102535523	STECJAGHUSJQJN-LPDKMCHLSA-N	303.358	0.918	0	40	DCAB	
COc1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@]2(C)O3)nn1	105826146	NBQZBHRLHDNTRD-VTEVMWQTSA-N	305.290	0.468	0	40	DCAB	
COCCC1(CNC(=O)NC[C@H]2CN(C)CCN2C)CCC1	107363208	PONKMZMAPMYMKW-AWEZNQCLSA-N	312.458	0.738	0	40	DCAB	
CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@]1(CN)C(=O)O	242648604	RDFWXNYOFZFOBN-UMNHJUIQSA-N	303.767	0.880	0	40	DCAB	
O=C(NC[C@@]1(O)CCCN(c2ccccn2)C1)C1CCOCC1	257245544	IQAOWHLQCOZAHM-KRWDZBQOSA-N	319.405	0.956	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCC[C@@H]2c2csc(N)n2)c1	257258842	KVTDMXVLXVKJTF-SECBINFHSA-N	313.408	0.985	0	40	DCAB	
CN1c2ccc(NC(=O)[C@@H]3CCOC3)cc2N(C)S1(=O)=O	390827603	ZQODAOQUYBVXFT-SECBINFHSA-N	311.363	0.792	0	40	DCAB	
CCN(C(=S)Nc1ccccc1)[C@@H]1CS(=O)(=O)C[C@@H]1O	575419964	BTHNQXJYKBFVQR-NEPJUHHUSA-N	314.432	0.863	0	40	DCAB	
Cc1noc(C)c1C(=O)N1CC[C@H]2COCC(=O)N(C)[C@H]2C1	2037985090	XPYJAVWXNQUCLH-RYUDHWBXSA-N	307.350	0.611	0	40	DCAB	
NC(=O)c1cc(N2CCO[C@@H](C(=O)N3CCCCC3)C2)ccn1	2086850167	MFUYZIOMZVXJAT-CQSZACIVSA-N	318.377	0.398	0	40	DCAB	
CCOC(=O)[C@H]1[C@H]2C=C[C@]3(CN(C[C@@H]4CCCO4)C(=O)[C@H]13)O2	490417	XEPQPPSBVXFJOA-CGOYYEKTSA-N	307.346	0.511	0	40	DCAB	biogenic
COc1ccc2c(c1)C(=O)N(C)C(=O)/C2=C\N1CCOCC1	844830	WPATZIKHYGWVQZ-UVTDQMKNSA-N	302.330	0.981	0	40	DCAB	
CC(=O)NCCNS(=O)(=O)c1cccc2nsnc12	2913935	UAALZVYQXXLSNT-UHFFFAOYSA-N	300.365	0.106	0	40	DCAB	
O=C(NCc1ccc2c(c1)OCO2)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O	4179832	XHVAQSUMCKGURD-WVWOOGAGSA-N	319.313	0.910	0	40	DCAB	
COC(=O)[C@@H](CCSC)NC(=O)CNC(=O)OC(C)(C)C	5714122	ADNDMWJTOZXKCQ-SECBINFHSA-N	320.411	0.922	0	40	DCAB	
COc1ccc(NC(=O)CN2CCC(C(N)=O)CC2)c(OC)c1	7435785	CTIBNWQPINEZQA-UHFFFAOYSA-N	321.377	0.840	0	40	DCAB	
NC(=O)NC(=O)COC(=O)c1cnn(Cc2ccccc2)c1	12854630	WDLGRVJXWIOAAT-UHFFFAOYSA-N	302.290	0.283	0	40	DCAB	
CCOC(=O)[C@H](N)CS[C@H]1CC(=O)N(c2ccccc2)C1=O	18143050	PUEJXRMYHGJBIJ-NEPJUHHUSA-N	322.386	0.942	0	40	DCAB	
Cc1nc(CC(=O)O[C@@H](C)C(=O)NC(=O)NC2CC2)cs1	21977589	FPXVVCSTVYDUTM-ZETCQYMHSA-N	311.363	0.914	0	40	DCAB	
CC(C)CCNC(=O)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1	28097517	YFWCGDGJNXHNPP-RYUDHWBXSA-N	316.423	0.184	0	40	DCAB	
C[C@H](NC(=O)C1CCN(S(C)(=O)=O)CC1)c1ccccn1	28784422	MGTGNYGHUIBBPQ-NSHDSACASA-N	311.407	0.930	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=O)[C@H]2COc3ccccc3C2)CC1	40480873	XRRXWOXTBBNZPZ-CYBMUJFWSA-N	324.402	0.342	0	40	DCAB	
COCCNC(=O)CN1CCC(C(=O)N2CCCCC2)CC1	41106524	XPHBIJXHLIIXBC-UHFFFAOYSA-N	311.426	0.474	0	40	DCAB	
CCOCC(=O)NCCN1CCN(C(=O)OC(C)(C)C)CC1	44227084	FTVIFCXTXWTDFQ-UHFFFAOYSA-N	315.414	0.692	0	40	DCAB	
CNC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2CN)cc1	44556757	USHSHJGYLFTNDR-GFCCVEGCSA-N	311.407	0.548	0	40	DCAB	
CN(Cc1cccnc1)C(=O)[C@H]1CCCCN1S(C)(=O)=O	44916009	WATZNSMHGNLCHZ-CYBMUJFWSA-N	311.407	0.854	0	40	DCAB	
CC(C)(C)NC(=O)NC(=O)Cn1c(-c2ccccn2)noc1=O	58283092	SOLUOPBTYAEGPQ-UHFFFAOYSA-N	319.321	0.523	0	40	DCAB	
Cc1cc(NC2CCN(CC(=O)N(C)C)CC2)n2ncnc2n1	68773109	LABBUGZEQPXSGU-UHFFFAOYSA-N	317.397	0.397	0	40	DCAB	
Cc1ccc(F)c(-n2nnnc2CN2CCC[C@@H]2C(N)=O)c1	69483765	UHXHTHQHKRRKCL-LLVKDONJSA-N	304.329	0.560	0	40	DCAB	
CN(C(=O)CN1CCC[C@H]1Cn1cncn1)c1nccs1	69601341	XUYVPSKLVPHRKL-NSHDSACASA-N	306.395	0.862	0	40	DCAB	
COc1cc(CNC(=O)C[C@H]2CCCO2)ccc1OCC(N)=O	71815186	WNVKHKMPKSXORE-GFCCVEGCSA-N	322.361	0.745	0	40	DCAB	
CCCC[C@@H](NC(N)=O)C(=O)N[C@H](C(N)=O)c1ccccc1	71831117	XUFXYPLYVDEWRF-NEPJUHHUSA-N	306.366	0.556	0	40	DCAB	
O=C1CCN(CC(=O)N2CCC[C@@H](c3nccs3)C2)C(=O)N1	72285104	DQNSDQBFAWLDNW-SNVBAGLBSA-N	322.390	0.791	0	40	DCAB	
C[C@H]1CN(C[C@@H]2CN(C)CCO2)CCN1Cc1nccn1C	75132006	QCSLQIRTUHZUKY-GJZGRUSLSA-N	307.442	0.257	0	40	DCAB	
CN1CC[C@@H](NC(=O)Nc2ccc(N3CCOCC3)nc2)C1=O	75143725	HXTVESBKVPHRAQ-GFCCVEGCSA-N	319.365	0.270	0	40	DCAB	
Cc1noc(CCCC(=O)N2C[C@H](C)[C@@H](N3CCOCC3)C2)n1	76052234	UYBHZGUCXBRHMJ-JSGCOSHPSA-N	322.409	0.880	0	40	DCAB	
C[C@H]1CN(C(=O)C2(S(C)(=O)=O)CCCC2)C[C@@H]1N(C)C	78896471	JQOSDVFQIFTQME-RYUDHWBXSA-N	302.440	0.752	0	40	DCAB	
Cc1cc(C)n(CCN2CC[C@]3(C2)NC(=O)N(C(C)C)C3=O)n1	84104728	UTAWKGRNENGKHI-MRXNPFEDSA-N	319.409	0.905	0	40	DCAB	
CC[C@H]1CN(C(=O)c2ccc(OC)nn2)C[C@@H]1N1CCOCC1	84736083	URICKAZSSNCIFF-JSGCOSHPSA-N	320.393	0.668	0	40	DCAB	
CN(CC1CC1)C(=O)CN1CCCN(C(=O)[C@@H]2CCCO2)CC1	89340199	HUENGYHBTHDJPM-HNNXBMFYSA-N	323.437	0.568	0	40	DCAB	
Cc1ccc(C)c(NC(=O)CN2CCN3C(=O)NC(=O)[C@@H]3C2)c1	95407436	RWYBMOJVJPNZAH-ZDUSSCGKSA-N	316.361	0.478	0	40	DCAB	
O=C(Nc1cccnc1)[C@H]1CCCN(c2ccc3nnnn3n2)C1	95479627	AMIIIHUBNCOWTG-NSHDSACASA-N	324.348	0.769	0	40	DCAB	
COCCN1CCC2(CCN(C(=O)C3CCOCC3)CC2)C1=O	96046809	OSYODULUVIAZMB-UHFFFAOYSA-N	324.421	0.901	0	40	DCAB	
Cn1cc(N2C(=O)C[C@@H]3[C@@H]2CCN3C(=O)c2cccnc2)cn1	96055749	ZUQRVCOFAKLTBO-UONOGXRCSA-N	311.345	0.835	0	40	DCAB	
O=C([C@@H]1COC[C@H]2CN(c3ncccn3)C[C@@H]12)N1CCCCO1	96064489	WFZGKEHNQNKXFD-MGPQQGTHSA-N	318.377	0.729	0	40	DCAB	
O=S(=O)(c1ccccc1)N1CCC(N2CC[C@H](O)C2)CC1	96099698	XCDKHZZZWWPCJE-AWEZNQCLSA-N	310.419	0.906	0	40	DCAB	
O=C(N[C@@H]1CN(C[C@@H]2CCOC2)[C@@H]2CCCO[C@H]12)c1ccno1	96185947	UPZYMIGPFFCLMH-KYEXWDHISA-N	321.377	0.673	0	40	DCAB	
CS(=O)(=O)N[C@H]1COC[C@@H]2CN(Cc3ccco3)C[C@@H]21	96186830	BGRATRYUMSZSSK-DRZSPHRISA-N	300.380	0.276	0	40	DCAB	
O=C1NC(=O)C2(CCN(C(=O)COCc3ccccc3)CC2)N1	97529114	UOQDXLVDXVAQDW-UHFFFAOYSA-N	317.345	0.404	0	40	DCAB	
CC(C)c1n[nH]c([C@@H]2CN(C[C@@H](O)Cn3cccn3)CCO2)n1	107354485	KVILTWLDAVGRQI-OLZOCXBDSA-N	320.397	0.559	0	40	DCAB	
CC(C)COCCN1CCS(=O)(=O)C[C@H]1c1cnn(C)c1	242389403	ZWYMQYPWIDRXPD-AWEZNQCLSA-N	315.439	0.864	0	40	DCAB	
COCCN1C[C@H](COC)C2(CCN(S(C)(=O)=O)CC2)C1	247825503	FRUYBBNFNJZQJV-CYBMUJFWSA-N	320.455	0.253	0	40	DCAB	
Cc1n[nH]cc1-c1nccnc1C[C@@H]1CCN(S(C)(=O)=O)C1	257201920	AJQFBTSKJXUKCB-NSHDSACASA-N	321.406	0.999	0	40	DCAB	
Cc1ncncc1C(=O)N(C)[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O	257280505	OLDDGRANIVNSKX-RBSFLKMASA-N	304.394	0.845	0	40	DCAB	
Cc1n[nH]c(C)c1CCC(=O)N1CC[C@@H]2OCC(=O)N(C)[C@H]2C1	257311793	ULADJZOCTXKAQW-KBPBESRZSA-N	320.393	0.417	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)NC(C)(C)c2ncc[nH]2)cn1	564830086	VLAHPZOABBTCMI-UHFFFAOYSA-N	323.378	0.378	0	40	DCAB	
Cc1cc(NCc2nnc3ccc(N4CCCC4)nn23)ncn1	575618121	ZWWBVRXFFGRFQH-UHFFFAOYSA-N	310.365	1.435	0	40	DCAB	
Cc1ccoc1C(=O)N1CC2(C1)CN(C)[C@@H](C(=O)N(C)C)CO2	585094415	HGDGUKSDWCDFAH-GFCCVEGCSA-N	321.377	0.201	0	40	DCAB	
CNC(=O)C[C@]1(OC)COCCN(Cc2ccnc(C)n2)C1	585278275	BAXJJSQMSWDGAN-OAHLLOKOSA-N	308.382	0.139	0	40	DCAB	
Cc1nc(N2CC[C@@H](N3CCOC3=O)C2)c2cnn(C)c2n1	853806270	BUQLIFNELGSSPL-SNVBAGLBSA-N	302.338	0.703	0	40	DCAB	
COCC(=O)N1CC[C@@]2(COCC(=O)N(c3ccccc3)C2)C1	2037978301	OEFPWKSJSNLLMB-QGZVFWFLSA-N	318.373	0.915	0	40	DCAB	
Cc1ccnc(C(=O)N2CC[C@@H]3OCC(=O)N(C)C[C@H]3C2)n1	2037984522	DKZBRSKKYJZNQL-RYUDHWBXSA-N	304.350	0.104	0	40	DCAB	
O=C(NCC1CC1)[C@@H]1CCc2c(C(=O)N3CCC3)ncn2C1	2055772352	BEBCQOXBKPGRSW-GFCCVEGCSA-N	302.378	0.818	0	40	DCAB	
O=C(c1ncn2c(=O)n(-c3ccccc3)nnc12)N1CCCC1	1414456	XJOZBQZJUUMHIF-UHFFFAOYSA-N	310.317	0.511	0	40	DCAB	
CCCNC(=O)NC(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O	4515247	RTJYWGPGWKYVFQ-BMIGLBTASA-N	324.381	0.723	0	40	DCAB	
O=C1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CCN1	7216376	ZBOZCRYOUZPUHJ-UHFFFAOYSA-N	308.281	0.826	0	40	DCAB	
CN1C(=O)[C@H](NC(=O)C(=O)NCc2cccnc2)c2ccccc21	9306510	ZYYRIKHFRWBDFS-CQSZACIVSA-N	324.340	0.532	0	40	DCAB	
O=C(Nc1nc[nH]n1)c1cccc(S(=O)(=O)N2CCCC2)c1	10435151	KMFUGEWLLFFCOC-UHFFFAOYSA-N	321.362	0.842	0	40	DCAB	
O=C(CN1C(=O)[C@H]2CCCN2C(=O)c2ccccc21)NC1CC1	12146257	GNWRZEWJVIDOJJ-CQSZACIVSA-N	313.357	0.916	0	40	DCAB	
CC[C@H](C)[C@H](NC(=O)c1ccc(-n2cnnn2)cc1)C(=O)OC	12321977	SJNUWMNFDZFEOV-GWCFXTLKSA-N	317.349	0.980	0	40	DCAB	
O=C(Cn1ccc(=O)[nH]c1=O)Nc1nc2ccccc2s1	14115958	OPFQCMUWPFINSG-UHFFFAOYSA-N	302.315	0.785	0	40	DCAB	
COCCNC(=O)C(=O)NCCc1ccc(N2CCCC2)cc1	16942657	RURGENISPLBDGE-UHFFFAOYSA-N	319.405	0.708	0	40	DCAB	
O=C1c2ccccc2C(=O)N1N1C(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1=O	17021749	JGECWOMUNUZZSY-USZNOCQGSA-N	312.281	0.360	0	40	DCAB	
CNC(=O)C1CCN([C@@H](C)c2nc(N)nc(N(C)C)n2)CC1	29165999	WKWZJYBDUCKTMX-VIFPVBQESA-N	307.402	0.039	0	40	DCAB	
Cn1c(=O)c2c(ncn2CCOc2cccc(F)c2)n(C)c1=O	32323556	SUIZEMSNTCDXDF-UHFFFAOYSA-N	318.308	0.652	0	40	DCAB	
O=C(CN1C(=O)C(=O)N(C2CC2)C1=O)Nc1cccc(F)c1	32689011	WBZWLDYDFWNIIJ-UHFFFAOYSA-N	305.265	0.717	0	40	DCAB	
CCOC(=O)C(=O)NC[C@@H](c1cccnc1)N1CCOCC1	36096862	PVFGGWOACNZHNW-ZDUSSCGKSA-N	307.350	0.134	0	40	DCAB	
O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1C[C@H](O)CN1	40834016	BWQZDPCKHIRQEQ-ONGXEEELSA-N	304.268	0.924	0	40	DCAB	
NC(=O)CN1CCC(NC(=O)[C@H]2C[C@@H]2c2ccc(F)cc2)CC1	43122442	RWSMDMLYBVGDIQ-CABCVRRESA-N	319.380	0.995	0	40	DCAB	
COC[C@H](C)NC(=O)C1=NN(c2ccc(F)cc2)[C@@H](C(N)=O)C1	44908108	CNVVMRYXAXOXEK-TVQRCGJNSA-N	322.340	0.397	0	40	DCAB	
COc1ccc(OC)c(CNC(=O)[C@@H](C)S(C)(=O)=O)c1	44950032	MRUXETOPZUHJQQ-SECBINFHSA-N	301.364	0.753	0	40	DCAB	
Cc1cn2nc(N3CCC[C@H]3C(=O)N3CCOCC3)sc2n1	51910072	VGAWVTMQYWUHPV-NSHDSACASA-N	321.406	0.927	0	40	DCAB	
CC(C)CNC(=O)[C@@H]1CCCN(c2ccc3nnnn3n2)C1	52100528	SYLWRZZZUHANGH-LLVKDONJSA-N	303.370	0.508	0	40	DCAB	
CC(C)(C)n1cc(C(=O)NCC2(C(N)=O)CCOCC2)cn1	52745439	VIRZJZTVQQICAU-UHFFFAOYSA-N	308.382	0.650	0	40	DCAB	
CC(=O)N1CSC[C@@H]1C(=O)N1CCC[C@@H](n2cccn2)C1	69378083	OECQACBJHCSRAP-CHWSQXEVSA-N	308.407	0.968	0	40	DCAB	
COc1ccnc(N2CCN(C(=O)CCCCN(C)C)CC2)n1	69389892	PSCXHYGXGJNPII-UHFFFAOYSA-N	321.425	0.866	0	40	DCAB	
Cc1nc2n(n1)C[C@H](N[C@H](C)C(=O)Nc1cc(C)on1)CC2	69659316	IEIIRZILASADGQ-MWLCHTKSSA-N	304.354	0.815	0	40	DCAB	
Cc1cc(NC(=O)CCCN)n([C@@H]2CCS(=O)(=O)C2)n1	72220457	IOPZFWZQWZRGEO-SNVBAGLBSA-N	300.384	0.229	0	40	DCAB	
COCCN1CCO[C@@H](c2cc(N3CCOCC3)nc(C)n2)C1	72387696	XFEXEIXSWKOFQS-OAHLLOKOSA-N	322.409	0.641	0	40	DCAB	
CC(C)(C)NC[C@H](CO)Oc1nsnc1N1CCOCC1	77301549	MAMSPDKEMJALRZ-SNVBAGLBSA-N	316.427	0.503	0	40	DCAB	in-vitro
CCCc1n[nH]c([C@H]2CN(C(=O)c3cnns3)CCO2)n1	78889873	ULPHAULQMSSWFU-MRVPVSSYSA-N	308.367	0.822	0	40	DCAB	
CC[C@H]1CN(S(C)(=O)=O)CC[C@@H]1NCc1ccc(CO)o1	84736341	YSORVVREZOPIDB-FZMZJTMJSA-N	316.423	0.922	0	40	DCAB	
C[C@H]1CN(C)CCN1C(=O)[C@@H]1CCCN(c2ncccn2)C1	89937869	QZTKECFGRSZEQT-UONOGXRCSA-N	303.410	0.856	0	40	DCAB	
COCCNC(=O)Cn1cc(NCc2ccc(C)cn2)cn1	91066542	BCVRSCRGWVVRGI-UHFFFAOYSA-N	303.366	0.961	0	40	DCAB	
C[C@H](C(=O)NC1CCCCC1)N1CCN2C(=O)NC(=O)[C@@H]2C1	95407441	QQUCQCWQLFPQTP-PWSUYJOCSA-N	308.382	0.060	0	40	DCAB	
O=S1(=O)CCN(Cc2cc(F)cc3c2OCOC3)CC1	95707532	LACBIFKKUQUYGG-UHFFFAOYSA-N	301.339	0.923	0	40	DCAB	
Cn1c(CNC(=O)NC[C@@H]2CCCO2)nc2ccccc2c1=O	96013226	XBMGRXYITPESLX-NSHDSACASA-N	316.361	0.912	0	40	DCAB	
Cc1noc([C@]23COC[C@H]2CN(C(=O)c2ccncn2)C3)n1	96110047	UDUXYQMRPGFHFZ-QMTHXVAHSA-N	301.306	0.208	0	40	DCAB	
Cc1noc(C[C@H]2C[C@H]3CN(C(=O)c4cnn(C)c4)C[C@H]3O2)n1	96218863	IOBZIWOUQZUCOJ-CYZMBNFOSA-N	317.349	0.584	0	40	DCAB	
CNC(=O)CN1CCO[C@H]2CN(C(=O)c3cccs3)C[C@H]21	96246469	XPJCZAQKEQOZHM-MNOVXSKESA-N	309.391	0.019	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CCN(C(=O)Cc2ccc(F)cc2)C1	96408592	RGSCNRWJUULBPB-GFCCVEGCSA-N	300.355	0.518	0	40	DCAB	
Cn1cc([C@](C)(O)CNC(=O)[C@H]2Cc3cc(F)ccc3O2)cn1	96437412	BLORXBKFDBNSCX-GDBMZVCRSA-N	319.336	0.887	0	40	DCAB	
O=C(NCCc1cc(F)ccc1F)N1CCS(=O)(=O)CC1	96447017	XIOBZQCDNJEBHV-UHFFFAOYSA-N	318.345	0.947	0	40	DCAB	
COC(=O)[C@H]1NN=C2C(=O)N(c3ccc(C)cc3C)C(=O)[C@H]21	100521759	GULFTNZDMJNZDZ-PWSUYJOCSA-N	301.302	0.294	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2C[C@H](C)OC[C@H]2C)cc1C(N)=O	106054235	PGBWVYJNHGTPSH-MNOVXSKESA-N	312.391	0.892	0	40	DCAB	
COc1ccccc1CN1CCN(C(C)=O)C[C@@H](C(N)=O)C1	257217208	CYACTIPNAJSHCO-AWEZNQCLSA-N	305.378	0.461	0	40	DCAB	
CN1c2ccccc2O[C@@H]2C[C@@H](NC(=O)c3cn[nH]c3)[C@@H](O)[C@@H]21	257254095	KBOFMGLKMIAQOB-JUDXGUMMSA-N	314.345	0.539	0	40	DCAB	
COc1ccc(C(=O)CN[C@H]2C=CS(=O)(=O)C2)cc1OC	575424952	WHFWHCFQKTVROH-NSHDSACASA-N	311.359	0.787	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CN(CC2CCCC2)Cc2ccnn21	585112713	UFVOIRCDTWQIGD-CQSZACIVSA-N	312.439	0.979	0	40	DCAB	
CN1CCC(CC(=O)N2CCC[C@H](CCNCC(N)=O)C2)CC1	1568068929	IBNMKJWVSJFMLP-OAHLLOKOSA-N	324.469	0.422	0	40	DCAB	
CCS(=O)(=O)N1CCC[C@@](C(=O)N(C)C)(n2ccnc2)C1	2055772525	QNQLWDNHODFSNR-CYBMUJFWSA-N	314.411	0.112	0	40	DCAB	
Cc1nc([C@H]2CC[C@@H](O)[C@H](NC3CCN(C)CC3)C2)n(C)n1	2332241637	QQQGTJWBWLYITD-NWANDNLSSA-N	307.442	0.804	0	40	DCAB	
COC(=O)[C@H](NC=O)[C@](O)(c1ccc(OC)cc1)C(F)(F)F	160723	YMSFIWDVMABWCQ-CMPLNLGQSA-N	321.251	0.733	0	40	DCAB	
CCOC(=O)NC(=O)c1cn(C2CCCCC2)c(=O)n(C)c1=O	1624883	ALXOFWSCLRIHEH-UHFFFAOYSA-N	323.349	0.939	0	40	DCAB	
C[C@@H](Oc1ccc(F)cc1)C(=O)N[C@@H]1CCS(=O)(=O)C1	2502847	ZITRQXTWNABIBL-MWLCHTKSSA-N	301.339	0.896	0	40	DCAB	
CC(C)C(=O)N1CCN(c2ccc(N3CCOCC3)nn2)CC1	4583331	XXSJWCQUBSBFOL-UHFFFAOYSA-N	319.409	0.618	0	40	DCAB	
Cc1ccc(-n2nnc3c(=O)n(CC(N)=O)cnc32)cc1Cl	5057352	NTWSBHKVZZFCQL-UHFFFAOYSA-N	318.724	0.424	0	40	DCAB	
C[C@H](C(N)=O)N1CCC(NS(=O)(=O)c2cccs2)CC1	9512151	DTTSOFOAVPSQAX-SECBINFHSA-N	317.436	0.365	0	40	DCAB	
Cc1noc(C)c1CC(=O)N1CCN(c2cnccn2)CC1	11544862	PEUMNKCDLMRHQK-UHFFFAOYSA-N	301.350	0.973	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCCCNS(C)(=O)=O)cc1F	32416997	ZWWNYJMNFBHDEA-UHFFFAOYSA-N	324.399	0.352	0	40	DCAB	
COC[C@H](C)NC(=O)CCc1c(C)c2c(C)nn(C)c2[nH]c1=O	32827193	XWAHHSYAENHCKE-VIFPVBQESA-N	320.393	0.962	0	40	DCAB	
COC(=O)c1ccc(N2C(=O)C[C@H]3CS(=O)(=O)C[C@@H]32)cc1	32912484	FJJHHUVYWKTYLN-JQWIXIFHSA-N	309.343	0.623	0	40	DCAB	
CC[C@H](C)NC(=O)CN1CCN([C@@H](C)c2nc(C)no2)CC1	44744117	PXSIFIQRZZKYKL-RYUDHWBXSA-N	309.414	0.971	0	40	DCAB	
C[C@H]1CCCN([C@@H](C)CNS(=O)(=O)N2CCOCC2)C1	44936211	XVIYCIQMWXWQAD-STQMWFEESA-N	305.444	0.273	0	40	DCAB	
Cc1ncc2c(n1)CCN(Cn1nc3n(c1=O)CCCCC3)C2	44979271	HUCLNSMVAHYOMB-UHFFFAOYSA-N	314.393	0.885	0	40	DCAB	
COC(=O)C(C)(C)NC(=O)[C@@H]1CC(=O)N(Cc2ccccn2)C1	45905237	MWNZAQOJNHLMFA-LLVKDONJSA-N	319.361	0.498	0	40	DCAB	
O=C(Cn1cnnn1)NCc1ccc(N2CCCCC2)nc1	48250328	DEKGFFATTLCMLY-UHFFFAOYSA-N	301.354	0.375	0	40	DCAB	
Nc1nc(Cl)cc(NCc2cccc(S(N)(=O)=O)c2)n1	48893687	ZPGPEAYMZAYCPJ-UHFFFAOYSA-N	313.770	0.972	0	40	DCAB	
CN(CCO)Cc1cc(=O)n2cc(Br)ccc2n1	49633515	QZWJZFLMIOIMTJ-UHFFFAOYSA-N	312.167	0.881	0	40	DCAB	
CCNC(=O)CN1CCN(Cc2cccc3c2OCCO3)CC1	54173569	LKOLKZAXVNTOPO-UHFFFAOYSA-N	319.405	0.712	0	40	DCAB	
CN(CCNC(=O)N1CC[C@H](C(N)=O)C1)Cc1ccccc1	54764666	WGACSYRDUPHMQC-AWEZNQCLSA-N	304.394	0.635	0	40	DCAB	
Cn1nnnc1-c1cccc(NC(=O)N2CCC[C@@H]2CO)c1	58212295	SWOCSZJFHSAXMF-GFCCVEGCSA-N	302.338	0.866	0	40	DCAB	
CC(=O)N1CCN(CCNC(=O)c2n[nH]c3ccccc23)CC1	65451852	KTTDZPXYWFJBDY-UHFFFAOYSA-N	315.377	0.457	0	40	DCAB	
Cc1nc(C)c(CCC(=O)N[C@@H]2CCc3nccn3C2)c(=O)[nH]1	65603694	CFSJUYQWTKMCFF-GFCCVEGCSA-N	315.377	0.647	0	40	DCAB	
CN(CCNC(=O)[C@@H](N)CC1CCCCC1)S(C)(=O)=O	67966227	OEVQUQPMVULNMP-LBPRGKRZSA-N	305.444	0.292	0	40	DCAB	
Cc1nc2n(n1)C[C@@H](N[C@H](C)C(=O)Nc1cc(C)on1)CC2	69659322	IEIIRZILASADGQ-KOLCDFICSA-N	304.354	0.815	0	40	DCAB	
Cc1nc2n(n1)C[C@H](NCCS(=O)(=O)c1ccccc1)CC2	69820345	NBNAEDXMGOOEOI-CYBMUJFWSA-N	320.418	0.965	0	40	DCAB	
Cc1cnn(CCNCc2cnc(N3CCOCC3)nc2)c1	69900509	YTFMRQXGUYRDGO-UHFFFAOYSA-N	302.382	0.608	0	40	DCAB	
CNC(=O)COc1cccc(CNC(=O)c2ccc[nH]c2=O)c1	71819976	HPGAFCOPZHBPBD-UHFFFAOYSA-N	315.329	0.430	0	40	DCAB	
CCCc1cc(N2CCO[C@@H](CN(C)C)C2)n2ncnc2n1	72276586	JFGACDCFUAQWGO-ZDUSSCGKSA-N	304.398	0.844	0	40	DCAB	
CC(C)(O)CNC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1	72304483	VEISWSKRRMVCCY-AWEZNQCLSA-N	304.390	0.965	0	40	DCAB	
O=C(C1CC1)N1CC[C@@H](c2cc(=O)[nH]c(N3CCOCC3)n2)C1	72395194	QNUUZWCHSUJAMC-GFCCVEGCSA-N	318.377	0.332	0	40	DCAB	
CCCc1n[nH]c([C@H]2CN(CCN3CCCC3=O)CCO2)n1	76049410	PGPKASNHJXNUSJ-GFCCVEGCSA-N	307.398	0.753	0	40	DCAB	
COCCN1CCC[C@H](NC(=O)C(=O)Nc2cccc(F)c2)C1	78602876	QGGUMWXPKYLTRE-AWEZNQCLSA-N	323.368	0.991	0	40	DCAB	
O=C1NC[C@@H](C(=O)Nc2cccnc2N2CCSCC2)N1	89773297	DOVUXAPUTPAZDQ-JTQLQIEISA-N	307.379	0.255	0	40	DCAB	
CN1C[C@H](COC(=O)[C@@H]2CS[C@@]3(C)CCC(=O)N23)CC1=O	95459249	PJOOWHIGGACNQQ-BFVZDQMLSA-N	312.391	0.462	0	40	DCAB	
Cc1cc(NC(=O)CN2CCN(Cc3noc(C)n3)CC2)on1	95959661	AJUGXONAZMOXPJ-UHFFFAOYSA-N	320.353	0.431	0	40	DCAB	
CCOC[C@H]1CN(S(=O)(=O)N(C)C)Cc2nn(CC)cc21	96045222	GCIVWCFTBCLSGC-LLVKDONJSA-N	316.427	0.645	0	40	DCAB	
COCC(=O)N1CCC[C@]2(C[C@H](Nc3ncc(F)cn3)CO2)C1	96048534	DVPUWXHCRZNDQC-WFASDCNBSA-N	324.356	0.824	0	40	DCAB	
O=C(c1cnccn1)N1CCn2cc(Cn3cccn3)nc2C1	96197342	OPULJXJORCVQJB-UHFFFAOYSA-N	309.333	0.574	0	40	DCAB	
COCCN1CCN(Cc2ccc(N3CCCC3)nc2)CC1=O	97052010	FZEYQPIKURPVNT-UHFFFAOYSA-N	318.421	0.972	0	40	DCAB	
COC(=O)[C@]12CCC[C@H]1CN(CC(=O)NCC(F)(F)F)C2	97082964	OUEYHVGXDIKKQU-CABZTGNLSA-N	308.300	0.940	0	40	DCAB	
O=C(NCCO)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1	98072455	SLDARUXBAPOELZ-GFCCVEGCSA-N	312.391	0.196	0	40	DCAB	
CC(C)C(=O)NCCNC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O	102916937	JBNRWHIGAPHRHZ-TXEJJXNPSA-N	323.393	0.050	0	40	DCAB	
COCCN1C(=O)/C(=C(\C)Nc2ccccn2)C(=O)NC1=S	105209969	BESIMGWVGOIXPY-PKNBQFBNSA-N	320.374	0.657	0	40	DCAB	
CN(C)C[C@@H]1CN(C[C@@H](O)COc2ccc(F)cc2)CCO1	106785910	FXWJXDPHXCUOQR-GDBMZVCRSA-N	312.385	0.828	0	40	DCAB	
Cn1ccc(C(=O)N2CC[C@@H]3OCCN(CC4CC4)[C@H]3C2)n1	108527554	HEZDQOIYBLHLQQ-GJZGRUSLSA-N	304.394	0.745	0	40	DCAB	
CC(=O)N1CCc2ccc(=O)n(CCN3CCOCC3)c2CC1	108536433	GQYGDISEKNWTFS-UHFFFAOYSA-N	319.405	0.128	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)O)ccc1N[C@H](C)COC	217408203	NZZIEZTVSBMQJM-MRVPVSSYSA-N	302.352	0.740	0	40	DCAB	
COCC[C@@H](CO)NC(=O)NC[C@H]1N(C)CCCC1(C)C	225585097	YFQDUVWOVLNMGY-QWHCGFSZSA-N	301.431	0.803	0	40	DCAB	
Cn1cccc(C(=O)NCCn2ccc(-c3cnccn3)n2)c1=O	245020865	MKUCEQBQLOYYMG-UHFFFAOYSA-N	324.344	0.469	0	40	DCAB	
COC(=O)[C@]1(C)N[C@H](c2ccccc2F)[C@@H]2C(=O)N(C)C(=O)[C@H]21	245230111	LTCQVMPLFLONCN-AZKPJATDSA-N	320.320	0.633	0	40	DCAB	
Cc1nn(C)cc1S(=O)(=O)N1CC[C@H]2NCCCC[C@H]2C1	257204823	AWKXMDVMVLYSIS-QWHCGFSZSA-N	312.439	0.881	0	40	DCAB	
Cn1ccnc1-c1cncc([C@@H]2CCCN2S(C)(=O)=O)n1	257207007	BFWPWFYRVKENMO-LBPRGKRZSA-N	307.379	0.974	0	40	DCAB	
CC(=O)Nc1cc(C(=O)N2CCOC[C@@H]2c2ccn[nH]2)ccn1	257250452	JMOUZYSSSOFMGO-CYBMUJFWSA-N	315.333	0.977	0	40	DCAB	
Cc1nonc1CC(=O)NC[C@@]1(O)CCN(c2ccccn2)C1	257265010	LWXMAXKLRPIOML-HNNXBMFYSA-N	317.349	0.073	0	40	DCAB	
NC(=O)[C@@H]1CN(C(=O)CCCc2c[nH]c3ccccc23)CCN1	257324706	WPTWCSWNOFALLZ-HNNXBMFYSA-N	314.389	0.776	0	40	DCAB	
CCS(=O)(=O)N1CC[C@](O)(CN2CCC(F)(F)CC2)C1	257328544	XGDOTELOHGXQNF-NSHDSACASA-N	312.382	0.504	0	40	DCAB	
CC(C)NC(=O)[C@@H]1CN(C(=O)Cc2ccccn2)[C@@H]2CCO[C@H]12	585109026	ORBDPSDNLOOMNT-IIAWOOMASA-N	317.389	0.765	0	40	DCAB	
COC[C@@]1(CC(N)=O)CCCN1C(=O)Cn1ccc(C2CC2)n1	585279680	XFTLYYPPUHGZAL-INIZCTEOSA-N	320.393	0.644	0	40	DCAB	
CC(C)N1CCO[C@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)CC[C@H]2C1	1565546404	AIYLYJTXHCSJSI-ARKGTOAJSA-N	308.422	0.837	0	40	DCAB	
O=C([C@@H]1CN(c2ncnc3cnccc23)CCO1)N1CCCC1	1888859539	MLITVSFYZBSCAZ-AWEZNQCLSA-N	313.361	0.852	0	40	DCAB	
Cc1nn(C)cc1C(=O)N1CCO[C@@]2(CCCCN(C)C2=O)C1	2037984653	IODSCXHRISGYFH-INIZCTEOSA-N	320.393	0.582	0	40	DCAB	
Cc1nn(C)cc1C(=O)N1CC[C@@]2(COCC(=O)N(C)C2)C1	2037984803	OIXHHDRKCLLPRW-HNNXBMFYSA-N	306.366	0.049	0	40	DCAB	
COc1cc(C(=O)NN2CCN(C)CC2)cc(OC)c1OC	168530	YGOSHSDGRPRRRK-UHFFFAOYSA-N	309.366	0.605	0	40	DCAB	
NC(=O)c1cccc(C(=O)N[C@@H](O)C(=O)c2ccc(F)cc2)n1	338809	ZTRSDKMPHRISBC-HNNXBMFYSA-N	317.276	0.251	0	40	DCAB	
Nn1c(SCC(=O)N2CCCC2=O)nnc1-c1cccnc1	3444289	JGUVZLWBFLGFJM-UHFFFAOYSA-N	318.362	0.295	0	40	DCAB	
O=C(O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCCCN1CCCC1=O	6731638	XQQWDSLGXLWIDO-XWUBHJNHSA-N	308.378	0.862	0	40	DCAB	
Cn1c(=O)c2c(SCCN3CCCC3)ccnc2n(C)c1=O	10217091	HOARZWGOHIWXKP-UHFFFAOYSA-N	320.418	0.820	0	40	DCAB	
CCc1nc(C(N)=O)c2[nH]c(=O)n(-c3cccc(F)c3)c2n1	12114156	UNIRFSFDOTZBDL-UHFFFAOYSA-N	301.281	0.909	0	40	DCAB	
CS(=O)(=O)N1CCC(n2nnn(-c3ccccc3)c2=O)CC1	12142836	PZZUMGFEPDBKMX-UHFFFAOYSA-N	323.378	0.026	0	40	DCAB	
CNc1nc(N2CCC(C(N)=O)CC2)nc2c1C(=O)CCC2	20673102	CIDUOJAMJWWSCZ-UHFFFAOYSA-N	303.366	0.739	0	40	DCAB	
CC(C)C(=O)NCCNC(=O)[C@H]1CC(=O)N(C2CCCC2)C1	23326822	DBAITMAQUXITBP-LBPRGKRZSA-N	309.410	0.666	0	40	DCAB	
C[C@H](Sc1nnnn1C)C(=O)NC(=O)NCC(F)(F)F	25401101	OLFKFQRSLAOZAX-BYPYZUCNSA-N	312.277	0.079	0	40	DCAB	
O=C(c1cccc(N2CCCS2(=O)=O)c1)N1CCC[C@@H](O)C1	26240258	IJMGMOWQNSFXGY-CQSZACIVSA-N	324.402	0.823	0	40	DCAB	
O=C(CCC(=O)N1CCOCC1)NCCOc1ccccc1	33026651	NGIQMTPPUWQQBU-UHFFFAOYSA-N	306.362	0.821	0	40	DCAB	
COC(=O)Cn1c(=O)nc2n1C(=O)N(c1ccc(Cl)cc1)C2	36367026	LOIWYZSDJTXFOS-UHFFFAOYSA-N	322.708	0.860	0	40	DCAB	
Cn1cc(S(=O)(=O)NCCCN2CCCCCC2=O)cn1	40528047	DMOQEVYDUDZDEO-UHFFFAOYSA-N	314.411	0.491	0	40	DCAB	
Cc1cc(NS(=O)(=O)N2CCOCC2)ccc1C(=O)O	44750146	GPCYOFGKKOONIF-UHFFFAOYSA-N	300.336	0.682	0	40	DCAB	
CN(C(=O)NCC1(N(C)C)CCCC1)[C@H]1CCS(=O)(=O)C1	44966438	KRNIHDJKKHRWPM-LBPRGKRZSA-N	317.455	0.689	0	40	DCAB	
C[C@@H](Cn1ccnc1)NC(=O)N1CCN(c2ncccn2)CC1	47028706	BTKNEYFJLPUJCY-ZDUSSCGKSA-N	315.381	0.593	0	40	DCAB	
O=C(Cn1cnc2sccc2c1=O)N[C@@H]1CCCCNC1=O	47971831	PVIGHTDWNRCYBP-SNVBAGLBSA-N	320.374	0.243	0	40	DCAB	
CCN(C[C@H]1CCOC1)C(=O)C1CCN(S(C)(=O)=O)CC1	48263325	LCWZZGRGWWJDMH-GFCCVEGCSA-N	318.439	0.543	0	40	DCAB	
NC(=O)[C@H]1CN(C(=O)NCc2ccc(Cl)s2)CCO1	51687663	DWIODRDLDKAMRF-MRVPVSSYSA-N	303.771	0.797	0	40	DCAB	
CCS(=O)(=O)N1CCN(C(=O)Cc2cccc(F)c2)CC1	58192799	MKNNMEWSSCRFOH-UHFFFAOYSA-N	314.382	0.862	0	40	DCAB	
CS(=O)(=O)NC1CCN(C(=O)NCc2cccnc2)CC1	65439574	FYPWUWBYROVCCQ-UHFFFAOYSA-N	312.395	0.305	0	40	DCAB	
C[C@H](Cn1cncn1)NS(=O)(=O)c1cccc(F)c1F	69737932	DDCNBBXLIAGGNZ-MRVPVSSYSA-N	302.306	0.923	0	40	DCAB	
CCN1CCN(C(=O)[C@H](C)N[C@@H](C)[C@@H](C)n2cccn2)CC1	69920206	FLKSVLMKQYOMQB-SOUVJXGZSA-N	307.442	0.975	0	40	DCAB	
Cc1nc(CN2CCC[C@H](NCCCS(C)(=O)=O)C2)no1	71870635	MSOXKTBXCSFBGY-LBPRGKRZSA-N	316.427	0.367	0	40	DCAB	
O=C(CCN1CCCC[C@@H]1Cn1cncn1)N1CCOCC1	71876371	URSQOAYUJKAUNG-CQSZACIVSA-N	307.398	0.382	0	40	DCAB	
COCCS(=O)(=O)NCCOc1ccc2c(c1)OCO2	72230523	WCQSQPMLFXHBRU-UHFFFAOYSA-N	303.336	0.360	0	40	DCAB	
CCn1nc2c(cc1=O)CN(c1cc(C)nc3ncnn13)CC2	72302159	TXRVSLPTMOWYHG-UHFFFAOYSA-N	311.349	0.572	0	40	DCAB	
CC(C)c1ccc(C(=O)N2CCO[C@@](C)(C(N)=O)C2)c(=O)[nH]1	72379829	OIDVRCSCCUGMMN-OAHLLOKOSA-N	307.350	0.215	0	40	DCAB	
COCC(=O)N1CCC[C@H](c2n[nH]cc2S(C)(=O)=O)C1	72380893	YICMWXZZCBGRSC-VIFPVBQESA-N	301.368	0.166	0	40	DCAB	
NC(=O)[C@H]1CC(C(=O)Nn2cccc2)=NN1c1ccc(F)cc1	75107545	OZRYWBITLWQNHN-CYBMUJFWSA-N	315.308	0.818	0	40	DCAB	
O[C@H](CN[C@@H]1CCc2ncnn2C1)COCc1ccccc1F	75132579	MTAFACLDSPSDIA-ZIAGYGMSSA-N	320.368	0.899	0	40	DCAB	
Cc1nc(C)c(C(=O)N2CCOC[C@@H]2CN(C)CCO)s1	85470078	MIWRFRSVUKSPHY-LBPRGKRZSA-N	313.423	0.525	0	40	DCAB	
O=C(CN1CCOCC1)N1CCN(c2ncccc2F)CC1	95964496	VVHQCZHGJSTNEI-UHFFFAOYSA-N	308.357	0.202	0	40	DCAB	
O=C(N1CCOCC1)[C@@]12CCO[C@@H]1CCN(C1CCOCC1)C2	96038724	DNWKFTPIXSLFKN-NVXWUHKLSA-N	324.421	0.505	0	40	DCAB	
COCCn1c2c(ccc1=O)CCN(C(=O)NC1CC1)CC2	96067749	ZIOWFRQVHDKEFJ-UHFFFAOYSA-N	305.378	0.767	0	40	DCAB	
COCCn1c2c(ccc1=O)C[C@@H](NC[C@@H]1CCOC1)CC2	96189680	OQALBXYGWDSOBY-ZFWWWQNUSA-N	306.406	0.978	0	40	DCAB	
CCc1nnc(NC(=O)CCNC(=O)c2ccnn2C)s1	96192358	YIOZWOQRZCHXRJ-UHFFFAOYSA-N	308.367	0.593	0	40	DCAB	
CNC(=O)[C@H]1CO[C@@H]2CN(Cc3ccc4c(c3)OCO4)C[C@@H]21	96219564	WEYMZQHPFRRDJB-TYNCELHUSA-N	304.346	0.608	0	40	DCAB	
CC(C)CN1C(=O)CO[C@H]2CN(C(=O)c3ccnnc3)C[C@H]21	96246387	TVVXTSSFDHOVNS-OLZOCXBDSA-N	304.350	0.184	0	40	DCAB	
CC(C)[C@H]1C(=O)NCCN1C(=O)Cc1ccc2c(c1)OCCO2	108805121	VEONTEZTEKGLMW-INIZCTEOSA-N	318.373	0.983	0	40	DCAB	
Cc1nc(C(=O)NC[C@@]2(O)CCCN(c3ncccn3)C2)co1	257220053	DJHTUHJQAAFOBH-HNNXBMFYSA-N	317.349	0.534	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCC[C@@H](Cc3ccn[nH]3)C2)c1	257303145	SFZMKJHBXLZHIZ-NSHDSACASA-N	309.395	0.787	0	40	DCAB	
CNc1cncc([C@@H]2CCCN2CC(=O)N2CCOCC2)n1	257307040	SWYZKGUSLZQWQL-ZDUSSCGKSA-N	305.382	0.514	0	40	DCAB	
O=C(NC[C@]1(O)CN(C2CCCCC2)C[C@H]1O)c1ccccn1	257329837	XLTBKUSXUHAGSB-WBVHZDCISA-N	319.405	0.552	0	40	DCAB	
C[C@@H](C(=O)O)N(C(=O)c1ccc(-n2cncn2)nc1)C1CC1	262814388	UROMGVJCCIBORW-VIFPVBQESA-N	301.306	0.740	0	40	DCAB	
CSc1ccccc1NC(=O)C(=O)NC[C@@]1(O)CCOC1	270160155	SGFHEAHJXNFSPR-AWEZNQCLSA-N	310.375	0.615	0	40	DCAB	
O=C(NCCO)C(=O)Nc1ccccc1C(=O)NC1CCCC1	408709444	TURTYIGQQOWSCQ-UHFFFAOYSA-N	319.361	0.406	0	40	DCAB	
CS(=O)(=O)N1CC[C@]2(CCC[C@H]2C(=O)N2CC(F)(F)C2)C1	503791767	URQUQNSNMVKQJC-CMPLNLGQSA-N	322.377	0.916	0	40	DCAB	
CO[C@@H]1C[C@@H](c2n[nH]c(C)n2)N(S(=O)(=O)CC2CC2)C1	556671308	CQQNPCRFVPPJOT-MNOVXSKESA-N	300.384	0.615	0	40	DCAB	
O=C(NCCn1nc2c(cc1=O)CCCC2)NC1CCOCC1	575608209	MIQRKUMWBXMFCM-UHFFFAOYSA-N	320.393	0.600	0	40	DCAB	
COC(=O)Cn1nc2n(c1=O)C(=O)N(c1cccc(OC)c1)C2	1547201202	OVOMEQJZGHLOKJ-UHFFFAOYSA-N	318.289	0.215	0	40	DCAB	
O=C(c1csnn1)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1	1565554893	JKTANULNLBCSMH-WDEREUQCSA-N	316.390	0.927	0	40	DCAB	
O=C(c1ncn2c1CC[C@@H](C(=O)N1CCOCC1)C2)N1CCC1	2055713759	IANCTNDEXQXKSQ-GFCCVEGCSA-N	318.377	0.150	0	40	DCAB	
CNC(=O)OCc1nc(SC)n(C)c1COC(=O)NC	3975	BGYXTIDVSRHUEP-UHFFFAOYSA-N	302.356	0.854	0	40	DCAB	
CC(=O)c1c(C)nc(N2CCOCC2)nc1N1CCOCC1	46936	CJXBZKHZLHCSRT-UHFFFAOYSA-N	306.366	0.661	0	40	DCAB	
COC(=O)CCCNC(=O)CNC(=O)c1ccc(OC)cc1	22750674	ZMSLUVGEHJUAHS-UHFFFAOYSA-N	308.334	0.494	0	40	DCAB	
COc1ccc(COC[C@@H](O)CN2CCN(C(C)=O)CC2)cc1	23466398	AZPUQEPXIQKQAN-INIZCTEOSA-N	322.405	0.737	0	40	DCAB	
CC[C@@H](NC[C@@H](O)COc1ccc(N(C)C(C)=O)cc1)C(=O)O	8844666	GHIHXUIYQZCLDY-UKRRQHHQSA-N	324.377	0.862	0	40	DCAB	
CCOC(=O)C1CCN(Cc2cnnn2-c2nonc2N)CC1	54969057	UKPCXEUXUSAGPK-UHFFFAOYSA-N	321.341	0.008	0	40	DCAB	
COC(=O)N1C[C@@H](O)[C@H](N2CCCCC2)CN1C(=O)OC	1275871	MMZZRSKYKIOHML-GHMZBOCLSA-N	301.343	0.267	0	40	DCAB	
NC(=O)[C@@H](c1ccc(F)cc1)N1CCO[C@H](Cn2cccn2)C1	106665416	QZKUPCCPCJJQFE-LSDHHAIUSA-N	318.352	0.950	0	40	DCAB	
Nc1c(NC[C@H]2CCCO2)c(=O)[nH]c(=O)n1Cc1ccccc1	3272855	NWLKCGNIXRBJHY-GFCCVEGCSA-N	316.361	0.758	0	40	DCAB	
CCOc1ccccc1N1C(=O)C[C@H](N2CCN(C)CC2)C1=O	101274038	RRMVRDQNJAVKFM-AWEZNQCLSA-N	317.389	0.965	0	40	DCAB	
CS(=O)(=O)N[C@H]1CCCN(C(=O)CCc2ccco2)C1	29193772	YDJXUVMAYNBHSS-NSHDSACASA-N	300.380	0.752	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nncs2)o1	29258644	WJLAOWGIMKKSND-UHFFFAOYSA-N	302.337	0.634	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(CN2CCCC2)o1	27984054	SVXVSWGMKKNESZ-LLVKDONJSA-N	312.391	0.792	0	40	DCAB	
C[C@@H]1CN(S(=O)(=O)CCNCc2ccccn2)C[C@@H](C)O1	48783554	JNEDAPCZSZVOSQ-CHWSQXEVSA-N	313.423	0.610	0	40	DCAB	
COc1ncccc1CNC(=O)N[C@@H](C)CN1CCOCC1	48939302	WOBXRTNGJGLLAO-LBPRGKRZSA-N	308.382	0.610	0	40	DCAB	
Cn1cc(C(=O)NCCS(=O)(=O)c2ccccc2)ccc1=O	65552661	ORPWFHJKJBYWBJ-UHFFFAOYSA-N	320.370	0.589	0	40	DCAB	
Cc1cn2c(n1)CC[C@@H](NS(=O)(=O)CCOC(C)C)C2	90168440	BPIPNVIEVRQNFC-GFCCVEGCSA-N	301.412	0.851	0	40	DCAB	
CC[C@H]1CN(CC(=O)Nc2ccncc2)CCN1C[C@@H](C)O	84736457	FCYLWKNIXXQWKE-HIFRSBDPSA-N	306.410	0.797	0	40	DCAB	
Cc1cc(C)c(C(N)=O)c(N(C)C[C@@H](C)N2CCOCC2)n1	32558414	NATWLTFZJVFRDN-CYBMUJFWSA-N	306.410	0.954	0	40	DCAB	
Cc1ccc(C(=O)NCc2cccc(S(N)(=O)=O)c2)cn1	36834701	QXAKACBOTKMLDK-UHFFFAOYSA-N	305.359	0.967	0	40	DCAB	
CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)[C@@]1(N)CO	218195230	QCSIBHHRBPDCHR-MXWKQRLJSA-N	320.208	0.649	0	40	DCAB	
CN(C)C(=O)Cn1cc2c(n1)[C@@H](CNC1CCOCC1)OCC2	96044347	SRTUIRAJVGTHRR-CQSZACIVSA-N	322.409	0.354	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CCO[C@]2(CCN(c3ncccn3)C2)C1	96206897	GHPWEIILOOQTID-DGCLKSJQSA-N	312.395	0.154	0	40	DCAB	
CCOC[C@@]12CCCO[C@H]1CCN(S(=O)(=O)N(C)C)C2	96039448	PAUBPSZNHZTOGW-STQMWFEESA-N	306.428	0.700	0	40	DCAB	
O=C(CO)N1CC[C@@H](F)[C@@]2(CCN(C(=O)c3ccco3)C2)C1	96078736	QJKBGQVEWVAFKG-DOMZBBRYSA-N	310.325	0.675	0	40	DCAB	
C[C@@](NS(C)(=O)=O)(C(N)=O)c1cccc(C(F)(F)F)c1	96454059	JUJADEHAVIVNCH-JTQLQIEISA-N	310.297	0.955	0	40	DCAB	
CCOCC(=O)N1CCC2(CC1)COCCN2CCOC	96226166	IPOYIWBUQMOCQL-UHFFFAOYSA-N	300.399	0.363	0	40	DCAB	
CCCS(=O)(=O)N1C[C@@H]2CCN(CC3CC3)C(=O)[C@H]2C1	249702845	ZFSSCBNLVCUHOC-STQMWFEESA-N	300.424	0.917	0	40	DCAB	
Cc1c[nH]c([C@@H]2CCCN(S(=O)(=O)N3CCOCC3)C2)n1	257292423	QLJWVHZUKWVUGI-GFCCVEGCSA-N	314.411	0.475	0	40	DCAB	
CNC(=O)[C@H]1CN(C(=O)CCN(C)c2cccc(C)c2)CCN1	257319890	VUMDFTFMSLHOIT-OAHLLOKOSA-N	318.421	0.368	0	40	DCAB	
C[C@@H]1c2nc(C(=O)N(C)C)cn2CCN1C(=O)c1cnccn1	585096661	YNLZGEKHOSJLBB-SNVBAGLBSA-N	314.349	0.592	0	40	DCAB	
COC(=O)[C@]1(C)N[C@@H](c2ccc(F)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21	19460543	STPRPDBQGGFLRO-CENBSLRLSA-N	320.320	0.633	0	40	DCAB	
CN1CCN(C(=O)N2CCC[C@H](Oc3ncc(F)cn3)C2)CC1	575605410	PCCRVZYANFUVSK-ZDUSSCGKSA-N	323.372	0.826	0	40	DCAB	
CN1CC2(C[C@@H]3CC[C@H](C2)N3c2ncncc2F)OCC1=O	1888843710	WPHDKFLCNVRYMT-YWXMQNBFSA-N	306.341	0.974	0	40	DCAB	
CS(=O)(=O)N1CCC(NC(=O)c2ccccc2F)CC1	37982247	WNLNCMWHZVKCRZ-UHFFFAOYSA-N	300.355	0.980	0	40	DCAB	
CCn1cc(CN2CC[C@H]3[C@H](CC(=O)NC)OC[C@H]3C2)cn1	1565543310	NPFWECOJIRZKNX-KFWWJZLASA-N	306.410	0.876	0	40	DCAB	
CCNC(=O)N1[C@@H](CC(=O)OCC)C(=O)N[C@H]2CCCC[C@@H]21	4195998	SQEFPRNRXQHVOA-SRVKXCTJSA-N	311.382	0.781	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCCn2ncccc2=O)cc1C	11856340	DAHWHDLAZAVPTQ-UHFFFAOYSA-N	307.375	0.839	0	40	DCAB	
O=C(Cc1ccc2c(c1)OCO2)NCCOCCn1ccnc1	575619110	GOUZDRNMAJERGL-UHFFFAOYSA-N	317.345	0.987	0	40	DCAB	
COCCN1C[C@H](C(=O)NC(C)(C)CCC(=O)O)CC1=O	50195692	XGQLMMGLBHVTGS-SNVBAGLBSA-N	300.355	0.241	0	40	DCAB	
Cc1cc(C(=O)N2CCN(CCn3cncn3)CC2)c(C)o1	20118305	QQKPVBABYJWAHR-UHFFFAOYSA-N	303.366	0.946	0	40	DCAB	
CCCN(CCC)C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	117170	XXUIJNWREZALIF-UHFFFAOYSA-N	321.381	0.082	0	40	DCAB	biogenic
Cn1cnnc1CNS(=O)(=O)c1ccc2c(c1)OCCCO2	32778056	GTNGBGBVBKUDNA-UHFFFAOYSA-N	324.362	0.455	0	40	DCAB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCCC(=O)O)cc1	1796451	ZQSFYVIOFAXEDT-UHFFFAOYSA-N	308.290	0.393	0	40	DCAB	
COCCCNC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O	2952186	ONVHBCWKSQTKQR-UHFFFAOYSA-N	319.361	0.623	0	40	DCAB	
COc1ccc(NC(=O)C(=O)NC[C@H]2CCCO2)c(OC)c1	4122304	VEDYNITXEQCWIV-LLVKDONJSA-N	308.334	0.938	0	40	DCAB	
CO[C@@H](C)[C@@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12)C(C)C	4311419	LMFKRLGHEKVMNT-ADSMDIBLSA-N	313.394	0.327	0	40	DCAB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H]1c3cc(N)ccc3OC[C@@H]1CO2	6623962	KTIHGMHJGBNFNA-PELKAZGASA-N	315.329	0.199	0	40	DCAB	biogenic
C[C@H](OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)NC1CC1	7250486	OFHGTPCNCVJQAT-VIFPVBQESA-N	301.306	0.486	0	40	DCAB	
CCNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(OCC)cc1	7689604	YBIDHYITFGNSPB-SNVBAGLBSA-N	300.380	0.888	0	40	DCAB	
COC(=O)CNC(=O)CCCn1cnc2ccccc2c1=O	8935442	ZNZXPIPQCUEYQK-UHFFFAOYSA-N	303.318	0.466	0	40	DCAB	
Nn1c(SCC(=O)N2CCCC2)nc2ccccc2c1=O	11519681	IKWJPEBJQLUPRY-UHFFFAOYSA-N	304.375	0.825	0	40	DCAB	
CC(C)Cc1nc2n(n1)[C@H](C(=O)NC[C@H]1CCCO1)CC(=O)N2	17055771	OXTLGQYEDJRXAX-MNOVXSKESA-N	321.381	0.655	0	40	DCAB	
COc1cc(C(=O)NCCSc2nccn2C)nc(OC)n1	19291533	MNIGXCAULBGCEX-UHFFFAOYSA-N	323.378	0.749	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N[C@@H](C)c1ccncc1	27407966	WOHYFBPZZLVBJF-VIFPVBQESA-N	302.334	0.577	0	40	DCAB	
CC(=O)N1CCN(C(=O)CSc2nc(C)cc(C)n2)CC1	28425362	JRRSRMUXEBSKNL-UHFFFAOYSA-N	308.407	0.876	0	40	DCAB	
CNc1snc(C)c1C(=O)N1CCN(C(=O)N(C)C)CC1	31505593	XSPNACFFPZKDMQ-UHFFFAOYSA-N	311.411	0.933	0	40	DCAB	
Cc1ccc(OC[C@@H](O)Cn2c(C)cc(=O)n3ncnc23)cc1	32932969	ZGKPSPFHVWGFSR-ZDUSSCGKSA-N	314.345	0.948	0	40	DCAB	
Cc1ccc(-c2nnc(CCC(=O)N(C)CC(N)=O)o2)cc1	40534725	UEQBSBIAECINHA-UHFFFAOYSA-N	302.334	0.921	0	40	DCAB	
CN(CCS(=O)(=O)CCC(N)=O)[C@@H]1CCc2ccccc21	42626992	ZWJWLWBNIHCGQE-CQSZACIVSA-N	310.419	0.896	0	40	DCAB	
COc1ccc([C@H](C)NC(=O)CCNS(C)(=O)=O)cc1F	44916093	PIUOBVBLQJLDGI-VIFPVBQESA-N	318.370	0.951	0	40	DCAB	
C[C@@H](NC(=O)NCCNS(C)(=O)=O)c1ccc(F)c(F)c1	45653327	CHPCIOMZSMTOEL-MRVPVSSYSA-N	321.349	0.874	0	40	DCAB	
Cc1nn(C(C)C)c2cnn(CC(=O)N3CCN(C)CC3)c12	46087545	HBHREKYBPWCEKZ-UHFFFAOYSA-N	304.398	0.896	0	40	DCAB	
CC[C@@H](CO)NC(=O)NCc1ccc(S(C)(=O)=O)cc1	47601990	KFLRTSUFNWJAPZ-NSHDSACASA-N	300.380	0.660	0	40	DCAB	
CCC[C@H](C)NC(=O)[C@@H]1CCCN([C@@H](C)C(=O)NC(N)=O)C1	51055529	JGCBMWVWAAZEQD-SDDRHHMPSA-N	312.414	0.587	0	40	DCAB	
COC1CCN(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)CC1	53884790	WGDCTRSLGUDANS-UHFFFAOYSA-N	323.393	0.879	0	40	DCAB	
O=C(NCCc1nnc2n1CCC2)c1ccc2c(c1)OCO2	54562516	RWVXBINLLCKXLH-UHFFFAOYSA-N	300.318	0.926	0	40	DCAB	
CCNC(=O)C1CCN(C(=O)CNC(=O)c2ccco2)CC1	54759405	ZOWDVRYEZDMICI-UHFFFAOYSA-N	307.350	0.384	0	40	DCAB	
CC[C@H](C)NC(=O)c1cc(OCC(=O)N2CCCC2)n(C)n1	57355336	WPJYGLFTUZCFMV-NSHDSACASA-N	308.382	0.950	0	40	DCAB	
NC1=c2c(cc(=O)n3c2=N[C@H]2C=CC=C[C@@H]23)CN1Cc1ccco1	57940732	QGXREZRGNJJXHS-KBPBESRZSA-N	320.352	0.150	0	40	DCAB	
O=C(NC[C@@H]1CCS(=O)(=O)C1)c1ccnc(-n2ccnc2)c1	58379475	KWJSMLGDFNJFDG-NSHDSACASA-N	320.374	0.432	0	40	DCAB	
COCC(=O)NN1C(=O)N[C@](C)(CCc2ccccc2)C1=O	70891913	NRWCKKAOZZSUKE-OAHLLOKOSA-N	305.334	0.607	0	40	DCAB	
CCOC(=O)c1c[nH]c(=O)c(I)c1O	71789046	NAEVKPUTXWCATO-UHFFFAOYSA-N	309.059	0.862	0	40	DCAB	
Cn1cc([C@@H]2C[C@@H]2C(=O)N2CCN(c3cnccn3)CC2)cn1	71830466	NIFVYXCGGZAQRV-KBPBESRZSA-N	312.377	0.662	0	40	DCAB	
Cc1nc(CN2CCC[C@@H](N(C)CCS(C)(=O)=O)C2)no1	71876925	TXNCQHBLMNOAKC-GFCCVEGCSA-N	316.427	0.319	0	40	DCAB	
NC(=O)N1CCC(C(=O)N2CCC[C@@H](n3cncn3)C2)CC1	72234719	LWLVLVFSWYXTBD-GFCCVEGCSA-N	306.370	0.232	0	40	DCAB	
CC(C)S(=O)(=O)N1CC[C@@H](N[C@H]2C[C@@H](C)OC2=O)[C@@H](C)C1	72300496	DNRFLUSWJPMOCL-LOWDOPEQSA-N	318.439	0.729	0	40	DCAB	
CC(C)n1c(=O)n(CC(=O)N2CCOCC2)c2cccnc21	72346854	IUSWTXCEMPYCMY-UHFFFAOYSA-N	304.350	0.638	0	40	DCAB	
O=C(Nc1ccncc1)c1c[nH]c(=O)n(Cc2ccco2)c1=O	75172498	PNEDQNSKHJGBDH-UHFFFAOYSA-N	312.285	0.825	0	40	DCAB	
CCc1nc(CN2CCC[C@@H](c3cc(C(N)=O)[nH]n3)C2)no1	78900656	VIOMSKNUVQWZCC-SECBINFHSA-N	304.354	0.834	0	40	DCAB	
CC(=O)N[C@@H](C)C(=O)NC[C@@H](Cc1ccc(C)cc1)C(=O)O	89632199	RJJOIOJOGVQKAP-SMDDNHRTSA-N	306.362	0.879	0	40	DCAB	
C[C@H]1CN(CCNC(=O)NCCCn2cncn2)C[C@@H](C)O1	89936666	PDEDCYSBPDVJAA-BETUJISGSA-N	310.402	0.077	0	40	DCAB	
O=C(CN1CCC(c2nnc3n2CCC3)CC1)NCC1CC1	95953921	PTPLNDDDWQVDGG-UHFFFAOYSA-N	303.410	0.930	0	40	DCAB	
O=C(c1cnccn1)N1C[C@H]2CN(C(=O)c3ccco3)C[C@H]2C1	96053968	YPVPZNABJQJCLJ-TXEJJXNPSA-N	312.329	0.914	0	40	DCAB	
Cc1noc(C[C@H]2C[C@H]3CN(C(=O)c4cocn4)C[C@H]3O2)n1	96216642	GEPXUGNVPSBTBN-HOSYDEDBSA-N	304.306	0.838	0	40	DCAB	
CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1cccnc1)CCO2	96229543	SYGMYPCSMYQVCR-INIZCTEOSA-N	319.361	0.172	0	40	DCAB	
COCC(=O)N1CC[C@@]2(C1)CN(c1ccccc1)C(=O)CN2C	96237849	QAMSOLNIWYXCTH-QGZVFWFLSA-N	317.389	0.583	0	40	DCAB	
CN(C1CCCCC1)S(=O)(=O)N1CCCC[C@H]1C(N)=O	106043223	ULBMDVPKHMYZNU-LBPRGKRZSA-N	303.428	0.836	0	40	DCAB	
C[C@@H]1CCN(C(=O)NC[C@@H](c2cnn(C)c2)N(C)C)[C@@H]1CO	190567253	CHGQHSNMHPTCSG-KWCYVHTRSA-N	309.414	0.435	0	40	DCAB	
O=C(c1cnccn1)N1CC[C@H](S(=O)(=O)Cc2ccco2)C1	206691013	CZVBTFNWXGZLMT-LBPRGKRZSA-N	321.358	0.899	0	40	DCAB	
COc1ccc(CCn2c(=O)cc(C(=O)O)[nH]c2=O)cc1OC	222647701	NFZUQHWSLCIWBT-UHFFFAOYSA-N	320.301	0.495	0	40	DCAB	
COc1ccc2nnc(CNC(=O)c3c(C)n[nH]c3C)n2n1	238864301	LKHPRTKTZBIIDJ-UHFFFAOYSA-N	301.310	0.403	0	40	DCAB	
O=C(Cc1cccc(F)c1)NCc1nnc2c(O)nccn12	245173972	YERPSMOMDVRMND-UHFFFAOYSA-N	301.281	0.828	0	40	DCAB	
CN(C)CC(=O)N1CCC(c2cc(O)n3nccc3n2)CC1	257312525	UOJFHNMXCSFORZ-UHFFFAOYSA-N	303.366	0.703	0	40	DCAB	
CN1CCC[C@]2(CN(C(=O)C3CC3)C[C@H]2c2ccnn2C)C1=O	306129228	HXZGLAQHJAIEGY-SUMWQHHRSA-N	316.405	0.995	0	40	DCAB	
C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCCO	408553162	OJCVVYMTYRFXAS-LLVKDONJSA-N	322.386	0.615	0	40	DCAB	
COC[C@H]1Cc2c(ncn2C)CN1C(=O)c1cnc(C)cn1	585094673	GSGGSNBAJBJTCG-LLVKDONJSA-N	301.350	0.732	0	40	DCAB	
Cn1ccc(CC(=O)N2CC[C@@H]3[C@@H]2CC(=O)N3CC2CC2)n1	585107633	BTCOUSVTFJBZHG-KGLIPLIRSA-N	302.378	0.574	0	40	DCAB	
COC[C@]1(CC(N)=O)CN(C(=O)/C=C/c2ccccc2)CCO1	585277603	NKIJUAHYLDYKPD-OZSKJFCKSA-N	318.373	0.819	0	40	DCAB	
Cc1cc(N2CCN([C@@H](C(=O)O)C3CC3)CC2)n2ncnc2n1	635016081	KTYSYQIYUGYGQW-CYBMUJFWSA-N	316.365	0.418	0	40	DCAB	
CCCN(C(=O)c1cccnc1OCC)[C@@H]1COC[C@@H](O)[C@H]1O	643550980	CDTWRBGMGIZHPD-MCIONIFRSA-N	324.377	0.453	0	40	DCAB	
O=C(C1CC(O)C1)N1CC[C@H]2CN(Cc3cccnc3)C[C@H]21	1565552117	KWKCQBHAYPCJDM-SLTXQBBLSA-N	301.390	0.885	0	40	DCAB	
COCCn1cc2c(n1)[C@@H](CNC(=O)CN(C)C(C)C)OCC2	1614931784	IKBRYDMFMAMTQB-CQSZACIVSA-N	324.425	0.600	0	40	DCAB	
COC(=O)[C@H]1C[C@@H](N(CCCCO)C(=O)OC(C)(C)C)CN1	1857793431	HEPGVMMCYOHJTH-VXGBXAGGSA-N	316.398	0.900	0	40	DCAB	
CNC(=O)CC[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)O	1578930	KLVWGRQAXNOKKU-LLVKDONJSA-N	314.363	0.253	0	40	DCAB	
CC1(C)O[C@H]2[C@@H](n3cnc4c(=S)[nH]cnc43)O[C@H](CO)[C@H]2O1	4538849	HXZCOKXEDYVENB-PPSWKLDYSA-N	324.362	0.899	0	40	DCAB	
COC(=O)C1=C[C@H](O)[C@]23C[C@H]1[C@](C)(CO)[C@H]2CC[C@@H]3C(=O)OC	4829900	RPRKMIRJBCDBPO-VXIFJJJUSA-N	324.373	0.664	0	40	DCAB	
O=C1CN([C@@H]2CCS(=O)(=O)C2)C(=S)N1c1ccccc1	5938254	RQJRLDIUQXFOLK-LLVKDONJSA-N	310.400	0.807	0	40	DCAB	
Cc1nn(CC(=O)NC(C)C)c(C)c1S(=O)(=O)N(C)C	7024269	MEHKMYYNAQZEQM-UHFFFAOYSA-N	302.400	0.275	0	40	DCAB	
CNC(=O)CN(C)S(=O)(=O)c1ccccc1Br	8225367	MVUPZQMZYBDPBH-UHFFFAOYSA-N	321.196	0.816	0	40	DCAB	
Cc1ccc(N2C[C@H](CNS(=O)(=O)N(C)C)CC2=O)cc1	9036901	XKEUKRPRNVHTJO-LBPRGKRZSA-N	311.407	0.744	0	40	DCAB	
CN(C)[C@H](CNc1nn(C)c(=O)n(C)c1=O)c1ccccc1	12750345	ZMLFLLQUBWHDGK-GFCCVEGCSA-N	303.366	0.194	0	40	DCAB	
C[C@H]1C[C@H](C)CN([C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)C1	12909955	IDOMCNAYGAWNAG-DCAQKATOSA-N	322.409	0.215	0	40	DCAB	
CC(C)CCNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]1O[C@@H]1C(=O)O	13507148	SCMSYZJDIQPSDI-UTUOFQBUSA-N	314.382	0.532	0	40	DCAB	in-vitro
CC(=O)O[C@@H]1OCCO[C@H]1NC(=S)NCc1ccco1	13634323	CXFZSCKXTJFRHO-MNOVXSKESA-N	300.336	0.506	0	40	DCAB	
COc1cc(NC(=O)CN2C(=O)NC(C)(C)C2=O)cc(OC)c1	15314864	QEDNBYULGZEJOW-UHFFFAOYSA-N	321.333	0.973	0	40	DCAB	
C[C@@H](C(=O)O[C@@H]1CCOC1=O)N1C(=O)c2ccccc2C1=O	24971060	HVURQZOQWCAZKW-GZMMTYOYSA-N	303.270	0.530	0	40	DCAB	
CS(=O)(=O)N1CCCN(S(=O)(=O)c2cccs2)CC1	32906206	XDYFTMAAJHOBRU-UHFFFAOYSA-N	324.449	0.404	0	40	DCAB	
CCN(CC)C(=O)c1ccc2c(c1)N(CC(=O)O)C(=O)CO2	32918674	BVRJBGLRUJZORH-UHFFFAOYSA-N	306.318	0.979	0	40	DCAB	
CNC(=O)c1ccccc1OCc1cc(=O)n(C)c(=O)n1C	40520332	LRTWIIMLEFCRFC-UHFFFAOYSA-N	303.318	0.023	0	40	DCAB	
O=C1NCCCC[C@@H]1NS(=O)(=O)N1CCc2ccccc2C1	44935856	FWGRYIRYVMERCR-AWEZNQCLSA-N	323.418	0.548	0	40	DCAB	
O=C(NCc1ccc(-n2cncn2)nc1)N1CCSCC1	44968716	WQFUZFPEBQQXHI-UHFFFAOYSA-N	304.379	0.921	0	40	DCAB	
CCN(C[C@@H]1CCOC1)C(=O)NC[C@H]1CCS(=O)(=O)C1	48286917	LGJDWFUWUINSOV-NEPJUHHUSA-N	304.412	0.489	0	40	DCAB	
O=C1C[C@H](C(=O)Nc2cccc(C(=O)O)c2)n2cnnc2N1	49551746	HWPZTBAAPWZFPQ-SECBINFHSA-N	301.262	0.498	0	40	DCAB	
CN(C)C(=O)COc1cc(C(=O)N2CCCCCC2)nn1C	57312701	BSEYAEOFAUCYRL-UHFFFAOYSA-N	308.382	0.903	0	40	DCAB	
CN1CCN(C[C@H](CC(=O)Nc2ccccc2)C(=O)O)CC1	61721214	FYYUIYRCDCNQAA-ZDUSSCGKSA-N	305.378	0.963	0	40	DCAB	
Cc1nnc2n1C[C@@H](NC(=O)c1cnn(-c3ccccc3)n1)CC2	65520145	XXUSIILOIDFMPJ-LBPRGKRZSA-N	323.360	0.912	0	40	DCAB	
C[C@@H]1CN(CCN2CCCC2=O)CCN1Cc1nccn1C	69453991	QNJKGEHBFBZMAJ-CQSZACIVSA-N	305.426	0.549	0	40	DCAB	
CCOc1ncccc1CNC(=O)N[C@@H]1CCCCNC1=O	69483984	DFMWIXNDXLJPCU-GFCCVEGCSA-N	306.366	0.948	0	40	DCAB	
CSc1sc(NC(=O)CNC(=O)CNC(C)=O)nc1C	69530605	OXAMLWXBNLVILK-UHFFFAOYSA-N	316.408	0.364	0	40	DCAB	
CN(C)CCCNC(=O)[C@H]1OCC(=O)N(C)[C@H]1c1ccccc1	72237966	SHCVSWMDYZFIFU-HOTGVXAUSA-N	319.405	0.653	0	40	DCAB	
COCCNC(=O)[C@@H]1OCC(=O)N(C)[C@H]1c1cccc(F)c1	72241733	BCEFHZGDFRJOIQ-UONOGXRCSA-N	310.325	0.487	0	40	DCAB	
COc1cccc2c1ccn2CC(=O)N[C@@H]1CCS(=O)(=O)C1	79501552	CZMWHZMFDZMDAJ-LLVKDONJSA-N	322.386	0.953	0	40	DCAB	
O=C(N[C@@H]1C[C@@H](O)[C@@H](CO)C1)[C@H]1CC(=O)N(c2ccccc2)C1	85469144	OOKPCJYMMATMRP-SFDCQRBFSA-N	318.373	0.288	0	40	DCAB	
C[C@@H]1N(CC2CC2)C(=O)COC12CCN(S(C)(=O)=O)CC2	96062253	BVKZWTGMHDXEIN-NSHDSACASA-N	316.423	0.438	0	40	DCAB	
c1cnc(N2CCC3(CC2)C[C@@H](N2CCOCC2)CO3)nc1	96073265	BQOYHZJXVJKKGB-CQSZACIVSA-N	304.394	0.937	0	40	DCAB	
CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3ccncc3F)C[C@@H]2N1C	96182537	SNEWJWOQKIUMLA-WQAKAFBOSA-N	306.341	0.111	0	40	DCAB	
CCS(=O)(=O)N1CC[C@@]2(CC(=O)N(c3cnn(C)c3)C2)C1	96239320	UIVFQNBIEYEXPY-CYBMUJFWSA-N	312.395	0.199	0	40	DCAB	
CCS(=O)(=O)C[C@@]1(c2ccc(OC)cc2)OC[C@@H](CO)O1	96531909	KVKPSOMWLXDPKI-ZIAGYGMSSA-N	316.375	0.690	0	40	DCAB	
Cn1c(=O)oc2cc(S(=O)(=O)NCCN3CC=CC3)ccc21	101416446	ZSIFVLAXCQZIOS-UHFFFAOYSA-N	323.374	0.282	0	40	DCAB	
O=C(c1ccc2c(c1)OCO2)N1CC[C@H](N2C(=O)COC2=O)C1	225699347	KKJBHCPPTBBRGD-JTQLQIEISA-N	318.285	0.609	0	40	DCAB	
COCCN1C(=O)CO[C@H]2CCN(C(=O)c3ccon3)CC[C@@H]21	257208887	BNXRGBMQNAOQOU-STQMWFEESA-N	323.349	0.153	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCO[C@H](Cc3cccnc3)C2)c1	257237550	HHAIUYIWNRZFKK-CYBMUJFWSA-N	322.390	0.447	0	40	DCAB	
CNC(=O)c1ccc(C[C@@H]2COCCN(CC(=O)O)C2)nc1	257344752	ZYNZFXRJILZECP-NSHDSACASA-N	307.350	0.017	0	40	DCAB	
CC(=O)OC(C)(C)C(=O)NCC1CCN([C@H]2CCOC2)CC1	575617154	ZUJUFVQOLGSMTK-AWEZNQCLSA-N	312.410	0.945	0	40	DCAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)CCCn1cccn1	585288027	NHVOKPSHRRWBRO-NFAWXSAZSA-N	311.382	0.551	0	40	DCAB	
CN(C[C@@H]1COCCO1)c1ccc2nnc(C(F)(F)F)n2n1	853828061	DQXULZUPNOASTA-MRVPVSSYSA-N	317.271	0.995	0	40	DCAB	
O=C([C@@H]1CN(Cc2nnc3n2CCC3)CCO1)N1CCCCC1	1888901106	KVMOUHDNINNWBO-ZDUSSCGKSA-N	319.409	0.438	0	40	DCAB	
CC(C)n1ccc(C(=O)N2CC[C@]3(COCC(=O)N(C)C3)C2)n1	2037985577	OLEUNVDRIOZLNI-MRXNPFEDSA-N	320.393	0.785	0	40	DCAB	
O=C(Nc1nccs1)N1CCN(C(=O)[C@H]2CCCO2)CC1	42735802	WRSOXYDWNPIYTQ-SNVBAGLBSA-N	310.379	0.998	0	40	DCAB	
Cn1c(=O)c2[nH]c(NCCc3ccc(F)cc3)nc2n(C)c1=O	1409291	XKQVLJFUSKLHCN-UHFFFAOYSA-N	317.324	0.754	0	40	DCAB	
CS(=O)(=O)N[C@H]1CCCN(C(=O)[C@@H](N)c2ccccc2)C1	37811544	MZIMITCXMMJJKL-STQMWFEESA-N	311.407	0.227	0	40	DCAB	
COc1ccc2c(c1)CCC[C@@]21NC(=O)N(CC(N)=O)C1=O	3305288	IVJWJDDAMODEJK-OAHLLOKOSA-N	303.318	0.264	0	40	DCAB	
CC(=O)N1CCC[C@@H](C(=O)OCC(=O)Nc2cc(C)on2)C1	10745091	PYNCTUYBIVKCPS-LLVKDONJSA-N	309.322	0.723	0	40	DCAB	
CNC(=O)[C@@H]1C[C@@H](N)[C@H](c2ccccc2)N1C(=O)C(F)(F)F	113385866	QDBUSBYREMIDGE-VWYCJHECSA-N	315.295	0.964	0	40	DCAB	
CNC(=O)NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O	3513519	SGIZBVFGYVXWLV-UHFFFAOYSA-N	319.342	0.804	0	40	DCAB	
COC(=O)C1=NN[C@@]2(C)C(=O)N(c3ccccc3F)C(=O)[C@H]12	4844461	WFVRFFIRAMABOE-LKFCYVNXSA-N	305.265	0.206	0	40	DCAB	
CCOc1ccc(CS(=O)(=O)[C@H](CC(=O)O)C(=O)O)cc1	4899205	LFPZGFWAGZTOLJ-LLVKDONJSA-N	316.331	0.928	0	40	DCAB	
COc1ccc(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)cn1	9314740	CCIFKOXMCOASMK-UHFFFAOYSA-N	318.333	0.990	0	40	DCAB	
Cc1cccc2[nH]cc(CC(=O)N3CCOC[C@H]3C(N)=O)c12	91784627	JLNCVMXSRSUYIE-ZDUSSCGKSA-N	301.346	0.732	0	40	DCAB	
Cc1noc(C)c1CC(=O)N1CCC[C@H](N2CCNC2=O)C1	71841740	MTYIEVRXVIKGHJ-LBPRGKRZSA-N	306.366	0.850	0	40	DCAB	
O=C([C@@H]1CCOC1)N1CCN(C[C@@H](O)c2ccccc2)CC1	71863741	PFMXSWIWTNDTAB-HZPDHXFCSA-N	304.390	0.901	0	40	DCAB	
CC(=O)NCC(=O)N1CCC[C@@H]1c1nnc2n1CCCCC2	71898131	FQCRFLJDTXLXHH-GFCCVEGCSA-N	305.382	0.804	0	40	DCAB	
CCN(CC(=O)NCC(=O)NC)Cc1ccc2c(c1)OCCO2	95994239	QDPKMJPECDLFJR-UHFFFAOYSA-N	321.377	0.142	0	40	DCAB	
O=C(Nc1ccccc1)[C@H](O)[C@@H](O)C(=O)Nc1ccccc1	280747	RMACBBOFZDWABJ-ZIAGYGMSSA-N	300.314	0.986	0	40	DCAB	biogenic
COc1c2c(c(CNC(C)=O)c3c1C(=O)N(C)CC3)OCO2	524729103	CPNLXBYEQWGJHO-UHFFFAOYSA-N	306.318	0.688	0	40	DCAB	biogenic
COC(=O)[C@@H]1Cc2ncn(C(C)C)c2CN1C(=O)CCC(=O)O	35442246	QFOFLVSVKKCIDR-NSHDSACASA-N	323.349	0.755	0	40	DCAB	biogenic,in-vitro
COC(=O)[C@H]1CN(CCO)CCN1C(=O)OCc1ccccc1	79419861	YJKHXLHMFOJQKO-CQSZACIVSA-N	322.361	0.475	0	40	DCAB	
CC1(C)[C@H]2CC[C@]1(C)C(=O)N(C[C@H](O)CN1CCOCC1)C2=O	36507764	ZUVQPSTUHKYASO-IIYDPXPESA-N	324.421	0.491	0	40	DCAB	
Cc1cc(NCCO)nc([C@H]2CCCN2S(C)(=O)=O)n1	72386591	PJTCUWNAQOWTLZ-SNVBAGLBSA-N	300.384	0.286	0	40	DCAB	
CCN1CCN(C(=O)[C@H]2CCC(=O)N2Cc2ccco2)CC1	72239631	YNIOEAJVCYHHII-CQSZACIVSA-N	305.378	0.935	0	40	DCAB	
CCCc1noc([C@@H]2CCCCN2C(=O)Cn2cnnn2)n1	40714890	RFCUKNDYJZXVAK-JTQLQIEISA-N	305.342	0.762	0	40	DCAB	
CN1C(=O)c2cccnc2O[C@H]2CN(C3CCOCC3)C[C@H]21	514290204	VNKMAMUKHFHBRB-KGLIPLIRSA-N	303.362	0.778	0	40	DCAB	biogenic,in-vitro
O[C@@H]1[C@@H](NC2CCC(F)(F)CC2)CO[C@H]1CN1CCOCC1	514288587	INCATQQCKTUTSA-MELADBBJSA-N	320.380	0.614	0	40	DCAB	biogenic,in-vitro
O=C1CN(C(=O)c2cc(OCc3ccccc3)ncn2)CCN1	239612031	FHYPHCLCDJGMEG-UHFFFAOYSA-N	312.329	0.628	0	40	DCAB	
CNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)Cc2ccsc2)C1	257287075	POJMWMSPLJRTTA-ZDUSSCGKSA-N	323.418	0.344	0	40	DCAB	
Cc1cc(C[C@@H]2COCCN(C(=O)c3ccnn3C)C2)ncn1	257237467	HGPFGEZZRBIIRY-ZDUSSCGKSA-N	315.377	0.850	0	40	DCAB	
CC(=O)N1CCN(C)C[C@H]1C(=O)NCCOc1ccccc1	257223061	DVTAUFMKKULBRF-HNNXBMFYSA-N	305.378	0.344	0	40	DCAB	
CC(=O)N1CCC(C(=O)N[C@@H]2CC[C@@H](n3ccnc3)[C@@H]2O)CC1	257253341	JYMZQXCLEIZEEP-RBSFLKMASA-N	320.393	0.322	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(=O)c2cnc(C)cn2)CCN1C(C)C	257275759	NQTSLBQYJHEQES-ZDUSSCGKSA-N	305.382	0.066	0	40	DCAB	
Cc1cccc2nc(N3C[C@@H](C(N)=O)[C@@H](C(N)=O)C3)sc12	585141611	YALUABBPDINOQM-DTORHVGOSA-N	304.375	0.628	0	40	DCAB	
CO[C@@H]1COC[C@@H](N(C)Cc2ccc3c(c2)OCCO3)[C@@H]1O	585290487	DTODUBILCGYIJJ-WQVCFCJDSA-N	309.362	0.664	0	40	DCAB	
COc1cccc(CNC(=O)[C@@H]2NCc3ncncc32)c1OC	1553387156	TYPDBTMPRWUQCT-CQSZACIVSA-N	314.345	0.955	0	40	DCAB	
CC(=O)CCc1ccc(OC[C@H](O)CN2CCNC(=O)C2)cc1	32774686	HNVQYRYQUDDSOF-OAHLLOKOSA-N	320.389	0.380	0	40	DCAB	
COC[C@@H](C)NC(=O)N(C)C[C@@H](O)COCCOC(C)C	71913541	YNNUTRQMFWBVFH-CHWSQXEVSA-N	306.403	0.465	0	40	DCAB	
C[C@H](C(=O)NC1CC1)N1CCN(C(=O)C2(N(C)C)CCC2)CC1	89448679	IAGPBKMILRBODC-CYBMUJFWSA-N	322.453	0.282	0	40	DCAB	
Cc1sc(=O)n(CC(=O)N2CCNC(=O)[C@@H]2C(C)C)c1C	108805989	YXMXGWAOSNPBFH-LBPRGKRZSA-N	311.407	0.510	0	40	DCAB	
COc1cccc(CN2CCO[C@@]3(COCC(=O)N(C)C3)C2)c1	2037981166	XPEKZVZIFZUMNE-QGZVFWFLSA-N	320.389	0.755	0	40	DCAB	
CCN1CCO[C@@H]2CN(C(=O)c3cc(OC)no3)CC[C@H]2C1	1565553109	KUWKBYKSKLHHOY-WCQYABFASA-N	309.366	0.866	0	40	DCAB	
CCN1CCN(CC(=O)NCc2ccccc2Cl)C(=O)C1=O	4326392	SGOXDNSBUUAADM-UHFFFAOYSA-N	323.780	0.647	0	40	DCAB	
COc1ccc([C@@H]2NC(=O)Nc3c2c(=O)[nH]c(=O)n3C)cc1	20745538	MTFBQKCCIWXMDB-JTQLQIEISA-N	302.290	0.307	0	40	DCAB	
CS(=O)(=O)NC[C@H]1CCCCN1C(=O)CCn1cccn1	40522901	QAXGKSGCMXKJJW-GFCCVEGCSA-N	314.411	0.204	0	40	DCAB	
Cc1nn(CC(=O)N2CC[C@@H](C(N)=O)C2)c(=O)c2ccccc12	41129560	KZGMHMIWHQDSAK-LLVKDONJSA-N	314.345	0.039	0	40	DCAB	
CNC(=O)CN1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O	3329490	OGGUNJWOCRMUJF-LBPRGKRZSA-N	300.318	0.377	0	40	DCAB	
C[C@H]1O[C@@H](Nc2ccc(Br)cc2)[C@@H](O)[C@@H](O)[C@H]1O	3897430	BOGJQGFKEAPGGK-FXFBJLSPSA-N	318.167	0.689	0	40	DCAB	
COc1cccc(N2C[C@H](NC(=O)NC[C@H](C)O)CC2=O)c1	4373300	PETSFAFAKNFJPF-WDEREUQCSA-N	307.350	0.481	0	40	DCAB	
COCC(=O)Nc1c2c(nn1-c1ccccc1)CS(=O)(=O)C2	5077935	AXFBUYOBICYNIG-UHFFFAOYSA-N	321.358	0.886	0	40	DCAB	
CCOC(=O)Cc1c(C)[nH]c2nc(-c3ccncc3)nn2c1=O	10338670	FHOPIVFCBXQCGN-UHFFFAOYSA-N	313.317	0.894	0	40	DCAB	
CC[C@H](C)[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O	13540151	OUONDYVBQZANCF-ZANVPECISA-N	318.333	0.407	0	40	DCAB	
CCNC(=O)[C@@H](C)NC(=O)c1ccc(OC)c(OC)c1OC	26009021	OCUQNHNCEFZVFQ-SECBINFHSA-N	310.350	0.967	0	40	DCAB	
COCCn1c(C(=O)NCCCO)nc2ccccc2c1=O	32074497	ZMNCAHNWTXKDBL-UHFFFAOYSA-N	305.334	0.155	0	40	DCAB	
CC1(C)OC[C@@H]([C@H]2OC(C)(C)O[C@H]2/C=C2/CC(=O)NC2=O)O1	38315224	GWEFKUFQZHRKIE-FNMKIXFLSA-N	311.334	0.631	0	40	DCAB	
COc1ccccc1N1CCN(CCNS(C)(=O)=O)CC1	38589681	MTTBNGAJBCDVEW-UHFFFAOYSA-N	313.423	0.366	0	40	DCAB	
C[C@@H](Cn1ccnc1)NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1	42536253	ASXWVLPQBPUIDP-RYUDHWBXSA-N	314.411	0.059	0	40	DCAB	
Cc1nn(C)c2ncc(C(=O)N[C@@H](C)CN3CCOCC3)cc12	44534805	QZLLJCGIYHXDSB-NSHDSACASA-N	317.393	0.727	0	40	DCAB	
Cc1cccc2c(=O)n(CC(=O)N3CCC[C@@H](O)C3)cnc12	44891402	VIIVWGAOMXTPQU-GFCCVEGCSA-N	301.346	0.688	0	40	DCAB	
COc1ccccc1CCNC(=O)N[C@H]1CCS(=O)(=O)C1	44892460	SYOAFPVBYUSXSO-LBPRGKRZSA-N	312.391	0.724	0	40	DCAB	
O=C(O)CCNC(=O)Cn1nc(-c2ccccc2)ccc1=O	44892811	QDNZSBQGLMERPD-UHFFFAOYSA-N	301.302	0.501	0	40	DCAB	
O=C(c1ccsc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	49428082	HDVPEILHORPKNW-LBPRGKRZSA-N	314.432	0.693	0	40	DCAB	
C[C@@H](C(=O)NCCc1c[nH]c2ccccc12)N(C)CC(N)=O	52831358	SKAISCYYXPIJNG-NSHDSACASA-N	302.378	0.632	0	40	DCAB	
Cn1cc(/C=C2/C(=O)Nc3ccc(S(N)(=O)=O)cc32)cn1	53107520	QEKJWOKGCNMZQP-NYYWCZLTSA-N	304.331	0.560	0	40	DCAB	
C[C@H](NC(=O)NCCCN1CCCC1=O)C(=O)NC1CCCC1	58158286	LZPGIRHFAAMYGK-LBPRGKRZSA-N	324.425	0.745	0	40	DCAB	
Cc1ccccc1-c1noc(=O)n1CC(=O)N1CCOCC1	58280114	PXUGYIYADZGNSR-UHFFFAOYSA-N	303.318	0.671	0	40	DCAB	
CCCc1cc(C(=O)NCCN2CCCS2(=O)=O)[nH]n1	65405175	YCTOZXGAIXKNCN-UHFFFAOYSA-N	300.384	0.128	0	40	DCAB	
NC(=O)c1ccc(=O)n(CC(=O)NCCCC2CCCCC2)n1	71803676	LUXRSVRPVKDEHF-UHFFFAOYSA-N	320.393	0.819	0	40	DCAB	
Cc1cccc(OCCNC(=O)Cn2cnnc2[S@@](C)=O)c1	71804142	GLMHOEDFFXJIBJ-QFIPXVFZSA-N	322.390	0.519	0	40	DCAB	
CN(C)C(=O)CNC(=O)[C@H]1CSCN1C(=O)CC(C)(C)C	71880134	GMSGCBOWJAZHNR-SNVBAGLBSA-N	315.439	0.529	0	40	DCAB	
CC(=O)N1CCC[C@H]1[C@H]1CCCN1Cc1nnnn1C1CC1	71880455	KADXUSLSNZCQPB-KGLIPLIRSA-N	304.398	0.983	0	40	DCAB	
Cn1nc2c(cc1=O)CN(Cc1nc(-c3ccco3)no1)CC2	72302377	AWLBWHNFGFVBEH-UHFFFAOYSA-N	313.317	0.982	0	40	DCAB	
COCC(=O)Nc1ccc([C@H]2OCC(=O)N(C)[C@@H]2CO)cc1	72321456	XEFJWEQYCGZTBQ-IUODEOHRSA-N	308.334	0.162	0	40	DCAB	biogenic,in-vitro
Cn1ccc(C(=O)N2CCO[C@@H](c3ccc(C(N)=O)cn3)C2)n1	72388062	WMBWCBANQNWRBT-CYBMUJFWSA-N	315.333	0.128	0	40	DCAB	
Cc1nc(CN(CC(=O)N2CCCC2)C[C@@H]2CCCO2)no1	76047796	ZTDMMUFSJABJGE-ZDUSSCGKSA-N	308.382	0.981	0	40	DCAB	
Cc1nccn1C[C@H]1CCCN1S(=O)(=O)c1cn(C)cn1	76050198	HTXZJNYFQLXZKT-GFCCVEGCSA-N	309.395	0.778	0	40	DCAB	
CCc1nsc(N2CCCN(CC(=O)NC3CC3)CC2)n1	76185000	ZVEXHZYOKKEGTG-UHFFFAOYSA-N	309.439	0.891	0	40	DCAB	
O=C(Cn1nc2c(cc1=O)CCCC2)NCCc1ccccn1	79475763	YUWZBRWBQDCLGU-UHFFFAOYSA-N	312.373	0.876	0	40	DCAB	
O=C([C@H]1CCCO1)N1Cc2nccn2C[C@@H](Cn2cccn2)C1	96067072	BUXVIFALSHGFPX-ZIAGYGMSSA-N	315.377	0.917	0	40	DCAB	
Cn1cc(C(=O)N2CCO[C@@H]3CN(C4CCC4)C[C@@H]3C2)cn1	96108088	BLQFKHXXIJMVCX-DZGCQCFKSA-N	304.394	0.745	0	40	DCAB	
CN(C)C(=O)NC[C@]12COC[C@H]1CN(Cc1ccncc1)C2	96108298	ZHWZCQJURIRNLN-ZBFHGGJFSA-N	304.394	0.801	0	40	DCAB	
O=C(COCc1nc(-c2cccnc2)no1)NC[C@@H]1CCCO1	96182089	ZMLPGDBLBMTALM-LBPRGKRZSA-N	318.333	0.943	0	40	DCAB	
COC[C@H]1CN(S(=O)(=O)c2ccccc2)Cc2ncnn2C1	96189196	DEEOQPNZAXUSMQ-LBPRGKRZSA-N	322.390	0.745	0	40	DCAB	
COc1cccc(CN(C)C(=O)CN2CCN(CCO)CC2)c1	96288992	FMGLDZAMSOUBJY-UHFFFAOYSA-N	321.421	0.264	0	40	DCAB	
COC(=O)C1=NO[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12	100165773	IRLFDERRZXNXJQ-GXSJLCMTSA-N	304.258	0.112	0	40	DCAB	
O[C@@H](CN1CCn2c(nnc2C(F)(F)F)C1)Cn1cccn1	172657209	WUCRBXBOGGGEQP-VIFPVBQESA-N	316.287	0.370	0	40	DCAB	
Cc1cnc([C@H]2CCCN(C(=O)CN3C(=O)CNC3=O)C2)s1	257334944	YHYPTEPKTMHKFU-JTQLQIEISA-N	322.390	0.709	0	40	DCAB	
CC(=O)N1Cc2ccnn2[C@@H](CCNC(=O)N2CCCC2)C1	306124999	CEGGILCQKSTCJL-ZDUSSCGKSA-N	305.382	0.982	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCC[C@@H](c3ccn(C)n3)C2)c1	390831724	UJRIBFCLXZIGSV-LLVKDONJSA-N	309.395	0.722	0	40	DCAB	
COC(=O)C[C@@H]1C(=O)NC(=O)c2ccc(Br)n21	575410909	QZJVDEOLQNEQRG-ZCFIWIBFSA-N	301.096	0.625	0	40	DCAB	
O=C(COc1ccccc1F)N1CC[C@H](N2C(=O)CNC2=O)C1	585331218	FREXCTYQXGWBGQ-JTQLQIEISA-N	321.308	0.357	0	40	DCAB	
O=C1NC(=O)[C@]2(CCN(c3ncnc4ccc(F)cc34)C2)N1	678398997	CHXDIFYXBAXVCJ-CQSZACIVSA-N	301.281	0.557	0	40	DCAB	
O[C@H]1[C@H](NCc2nccs2)[C@H]2CO[C@H](O2)[C@@H]1n1cccn1	1534639837	KACBKFPCXIVDNH-ZGYLKHSLSA-N	308.363	0.155	0	40	DCAB	
COCC(=O)N1CCN2CC(=O)Nc3ccccc3OC[C@H]2C1	1772594689	LIZSWXCGTDKUOD-GFCCVEGCSA-N	319.361	0.177	0	40	DCAB	
O=C(NC1CC1)c1ncn2c1CC[C@@H](C(=O)NCC1CC1)C2	2055714761	QNEFLOKHOXZURO-LLVKDONJSA-N	302.378	0.864	0	40	DCAB	
CN[C@H](CCCNS(=O)(=O)c1ccc(C)cc1)C(=O)O	1717856	VICICLBRYXBAJG-GFCCVEGCSA-N	300.380	0.726	0	40	DCAB	
CNC(=O)C1CCN(C(=O)Cn2ccc(C(F)(F)F)n2)CC1	42005432	RKMAWAFIGASTPO-UHFFFAOYSA-N	318.299	0.887	0	40	DCAB	
CCOC(=O)C1=C(COC(=O)c2ccco2)NC(=O)N[C@@H]1C	6122997	GBYPJIMGSDNOIU-MRVPVSSYSA-N	308.290	0.955	0	40	DCAB	
COC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H]2[C@H]3C4[C@H]3[C@@H]1[C@H]1[C@@H]2C41COC(C)=O	104281619	SUWDWUSZOHOUOE-QGIKWRBZSA-N	320.341	0.496	0	40	DCAB	
C[C@H]1CCCN(C(=O)COC(=O)CNC(=O)c2ccco2)C1	9514664	CGKGHEILNTXVCF-NSHDSACASA-N	308.334	0.811	0	40	DCAB	
C[C@@H](Cn1cccn1)NS(=O)(=O)c1cccc(C(=O)O)c1	35275752	WQKZYRUGAWRSAS-JTQLQIEISA-N	309.347	0.948	0	40	DCAB	
CC(=O)NC12C3[C@@H]4[C@H]1C1[C@@H]2[C@H]3C4(Br)C12OCCO2	100716913	BZDLGPKYZKRUJK-ALBZLBGDSA-N	312.163	0.503	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CCCN(C(=O)CCn2cccn2)C1	44955676	SDACYTQSUZNBAP-LBPRGKRZSA-N	314.411	0.061	0	40	DCAB	
CN(C)C(=O)N1CCN(C[C@@H](O)COCc2ccco2)CC1	44917911	VJXAHKSHTLWFED-CYBMUJFWSA-N	311.382	0.456	0	40	DCAB	
C[C@@H]1CCC[C@@H](NC(=O)CCn2cc(S(N)(=O)=O)cn2)C1	58344306	QBBIVCOBDOIPGK-GHMZBOCLSA-N	314.411	0.616	0	40	DCAB	
CCn1c(=O)c([C@@]2(C)NNC(=S)N2)c(O)c2ccccc21	103462026	PVBQGWSKCIGEIH-CQSZACIVSA-N	304.375	0.882	0	40	DCAB	
CC(C)(CNC(=O)Cn1cnnn1)N1CCc2ccccc2C1	45525952	YLGMLBFARHNBAL-UHFFFAOYSA-N	314.393	0.626	0	40	DCAB	
CC(=O)c1sc2c(c1C)c(=O)n(C)c(=O)n2CCN(C)C	13655445	ZBZQBSUIUYXVGC-UHFFFAOYSA-N	309.391	0.834	0	40	DCAB	
CS(=O)(=O)N1CCC(C(=O)NCCCn2ccnc2)CC1	4911497	SOYPKFWCEFFYRD-UHFFFAOYSA-N	314.411	0.061	0	40	DCAB	
COc1nccnc1O[C@@H]1CCN(C(=O)Cn2cccc2)C1	225808660	XYZCGFFVNSUVCY-GFCCVEGCSA-N	302.334	0.967	0	40	DCAB	
CNC(=O)C(C)(C)CNC(=O)c1[nH]c(C)c(C(=O)OC)c1C	89502474	MGBSUDKGBXLEMI-UHFFFAOYSA-N	309.366	0.920	0	40	DCAB	
CC(=O)NCCNC(=O)c1ccc(OCc2noc(C)n2)cc1	27671848	DIYSHVGFLOLWDI-UHFFFAOYSA-N	318.333	0.823	0	40	DCAB	
COc1ccc(CCn2c(=O)[nH]c(C)c(CC(=O)O)c2=O)cc1	20156471	MYJNERINSFMATB-UHFFFAOYSA-N	318.329	0.723	0	40	DCAB	
COc1cccc(N2C(=O)[C@H]3[C@H](C2=O)[C@@]2(CO)C=C[C@@]3(C)O2)c1	408978361	YXOQNGYBLOAKRB-KFZJALRRSA-N	315.325	0.891	0	40	DCAB	
C[C@H]1CN(CCO)CCN1c1ncc(Br)cn1	516394944	TWCQQUJNJRILSF-VIFPVBQESA-N	301.188	0.742	0	40	DCAB	
C[C@@](O)(CNC(=O)C(=O)NCC(F)(F)F)c1ccccc1	70639792	JVQWBOOUTJRFBI-GFCCVEGCSA-N	304.268	0.689	0	40	DCAB	
CC[C@@H](C)NC(=O)Cn1nnc2cc3c(cc2c1=O)OCCO3	32647390	XEPFWXMZXQQFRQ-SECBINFHSA-N	318.333	0.477	0	40	DCAB	
CCCCNc1cc(N2CCN(C(=O)COC)CC2)nc(N)n1	225538564	CGGAFUQWGJNZNV-UHFFFAOYSA-N	322.413	0.566	0	40	DCAB	
O=C(NC[C@]12COC[C@H]1CN(C1CCOCC1)C2)c1ccno1	96206458	WYCDBOADBFMQEE-WBMJQRKESA-N	321.377	0.532	0	40	DCAB	
O=C([C@H]1CCCO1)N1CC[C@@]2(C[C@H](Oc3ncccn3)CO2)C1	96218781	AZDLOXVDFFXBPC-WOSRLPQWSA-N	319.361	0.794	0	40	DCAB	
COC(=O)c1nnn(C[C@@H](O)c2cccc(OC)c2)c1CO	98211152	GDNLBXBTLUIAIZ-GFCCVEGCSA-N	307.306	0.299	0	40	DCAB	
CN1CC(=O)N(c2ccsc2)C[C@@]12CCN(CC(=O)O)C2	96238084	HFYXLERKEOVMKI-AWEZNQCLSA-N	309.391	0.556	0	40	DCAB	
CS(=O)(=O)N1CC2(C1)OCC[C@H]2COCc1ccncc1	247502226	FUXGQSLLCYMAHB-ZDUSSCGKSA-N	312.391	0.649	0	40	DCAB	
O=C(COc1ccc(F)cc1F)N[C@@H]1CCS(=O)(=O)C1	24801395	ZLPLNBWCVXOQPP-SECBINFHSA-N	305.302	0.647	0	40	DCAB	
O=C(c1cnccn1)N1CCO[C@H](CCc2cc(O)ncn2)C1	257239335	HOVBBTAUANPTDT-GFCCVEGCSA-N	315.333	0.446	0	40	DCAB	
CNC(=O)[C@]1(C)CN(C(=O)COc2ccccc2F)CCO1	257290201	QBZMPAGIKFBNMU-HNNXBMFYSA-N	310.325	0.568	0	40	DCAB	
Cc1nc2ccc(NCC3CCN(S(C)(=O)=O)CC3)nn2n1	252481810	CSUUIRASDLMKHH-UHFFFAOYSA-N	324.410	0.516	0	40	DCAB	
CN(CC(=O)N1CCC[C@@H](C(=O)O)C1)C(=O)c1cscn1	262099049	DGTBSFWGNRCTIN-SECBINFHSA-N	311.363	0.538	0	40	DCAB	
O=c1ncccn1CCNS(=O)(=O)c1ccc(F)c(F)c1	670964119	FPGBKGQZAHDCRX-UHFFFAOYSA-N	315.301	0.500	0	40	DCAB	
CO[C@H]1CCN(C(=O)/C=C/c2cnc[nH]2)CC[C@@H]1CC(N)=O	585288455	AXHSEGIQNWXBPN-KTTDLOKESA-N	306.366	0.552	0	40	DCAB	
Cc1nn(C)c2ncc(C(=O)N[C@H]3CCS(=O)(=O)C3)cc12	55383323	UOOGCLCHHNROQI-JTQLQIEISA-N	308.363	0.194	0	40	DCAB	
Cc1noc(C)c1CN(C)CC(=O)N1CCC[C@@H](C(N)=O)C1	95949344	PYKVLNRFQMLIRF-GFCCVEGCSA-N	308.382	0.447	0	40	DCAB	
COCCNC(=O)N1CC[C@@H](S(=O)(=O)c2ccccc2)C1	96025408	JOBVLHJVQCTZMN-CYBMUJFWSA-N	312.391	0.891	0	40	DCAB	
CC[C@@H](C)NC(=O)COC(=O)c1cccc(-n2cnnn2)c1	12096036	JMAUDQHDQXWOFL-SNVBAGLBSA-N	303.322	0.734	0	40	DCAB	
COC(=O)[C@H](C)OC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O	14186230	VNMNYQSBJZSUAO-BDAKNGLRSA-N	305.286	0.776	0	40	DCAB	
CS(=O)(=O)N1CC(n2nc(-c3cccs3)ccc2=O)C1	19572209	QTJXTZIXTYTLRS-UHFFFAOYSA-N	311.388	0.788	0	40	DCAB	
O=C1CCC(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)=NN1	4349063	SJJYKPRRBHXYQX-UHFFFAOYSA-N	319.273	0.163	0	40	DCAB	
CC(C)NC(=O)c1nc2c(o1)CCN(C(=O)[C@H]1CCCO1)C2	2056225577	RVXZMHLOUZAYAB-GFCCVEGCSA-N	307.350	0.877	0	40	DCAB	
CC(=O)c1cc(C(=O)N2CC[C@@H]3CN(C)CCO[C@@H]3C2)n[nH]1	1565549087	PPAIVBPZPKNBGN-BXUZGUMPSA-N	306.366	0.405	0	40	DCAB	
Cc1cncc(CN2CCO[C@]3(CO[C@H](C(=O)N(C)C)C3)C2)n1	1565541955	YXMODEWDKILQMC-HOCLYGCPSA-N	320.393	0.233	0	40	DCAB	
O=C(NCc1ccco1)C(=O)NC[C@H]1COC2(CCCC2)O1	5353269	ASLLAMMPILDYKC-LBPRGKRZSA-N	308.334	0.698	0	40	DCAB	
CCCS(=O)(=O)NCc1nnnn1-c1ccc(F)c(F)c1	9571213	ZIONQBLHURZAAH-UHFFFAOYSA-N	317.321	0.770	0	40	DCAB	
O[C@@H]1CCN(Cc2noc3c2C[C@@H](NCc2cn[nH]c2)CC3)C1	2055730180	IPEBXLGISUGUNO-QWHCGFSZSA-N	317.393	0.611	0	40	DCAB	
O=c1cc2c(nn1CC1CN(c3ccc4nncn4n3)C1)CCC2	585603829	LQTLRNAXMKUJDD-UHFFFAOYSA-N	323.360	0.306	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H]1Cn1nccn1	618254721	FACOJTYGJRSXBI-LLVKDONJSA-N	311.367	0.736	0	40	DCAB	
O=C(c1cnn(-c2ccccc2)n1)N1CC(Nc2cccnn2)C1	606440571	CCRXPLQFUMKYKH-UHFFFAOYSA-N	321.344	0.994	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)NCCCn2cccn2)C[C@H](C)O1	40504544	BCDGYVTYYTWZGJ-RYUDHWBXSA-N	302.400	0.217	0	40	DCAB	
Cn1cc(S(=O)(=O)N[C@H]2CCN(Cc3ccccc3)C2)cn1	40528017	JOGMRGBHJOEKIP-AWEZNQCLSA-N	320.418	0.973	0	40	DCAB	
Cc1cc2c(cc1NC(=O)CN1CCOCC1)n(C)c(=O)n2C	20853571	AMUSGNNTJIZWJF-UHFFFAOYSA-N	318.377	0.456	0	40	DCAB	
O=C1C[C@H](C(=O)NC2CCCCC2)NC(N2CCOCC2)=N1	1461476	KLAMKXXVRFURIF-GFCCVEGCSA-N	308.382	0.012	0	40	DCAB	
CC(C)(C)OC(=O)/C(=C/N)NC(=O)c1ccccc1C(N)=O	1707420	WQNBPGZJZXHNAP-FLIBITNWSA-N	305.334	0.657	0	40	DCAB	
CC(C)C[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O	2346378	GWVVZPFHNADKPZ-LBPRGKRZSA-N	318.333	0.407	0	40	DCAB	
Cn1nc(C(F)(F)F)cc1C(=O)Nc1cnn(C)c1C(N)=O	2774980	GOPSZFFLNXEJCM-UHFFFAOYSA-N	316.243	0.524	0	40	DCAB	
O=C(CN1CCC(O)CC1)N1CCN(c2ccccn2)CC1	10053401	OUXYSUFNTTWYKV-UHFFFAOYSA-N	304.394	0.187	0	40	DCAB	
CCOc1ccc(N2C(=O)C[C@@H](N[C@@H](C)C(=O)OC)C2=O)cc1	20113380	QVJPQDCDNXREIF-GXFFZTMASA-N	320.345	0.868	0	40	DCAB	biogenic
NS(=O)(=O)c1ccc(OCCSc2ncn[nH]2)cc1	26911816	MOUHLSCVHXFUPR-UHFFFAOYSA-N	300.365	0.623	0	40	DCAB	
Cc1nnnn1-c1cccc(NC(=O)C(=O)NCC2CC2)c1	40287574	KHITYZKDMXRWTB-UHFFFAOYSA-N	300.322	0.435	0	40	DCAB	
COc1ccc(Cl)cc1C(=O)NCCCS(N)(=O)=O	40382764	MALZXRANMKUTCR-UHFFFAOYSA-N	306.771	0.757	0	40	DCAB	
CC(C)N1C[C@@H](C(=O)NCc2nnc3ccccn23)CC1=O	46318983	NDZRWCNCODXJNH-NSHDSACASA-N	301.350	0.602	0	40	DCAB	
CCNC(=O)NC(=O)CNc1ccccc1CS(C)(=O)=O	58420794	WVZZZITUZMSENB-UHFFFAOYSA-N	313.379	0.489	0	40	DCAB	
CCOC(=O)N1CCN(c2ncc(C(=O)OC)c(N)n2)CC1	67334683	SZPIJSKFDKPWAA-UHFFFAOYSA-N	309.326	0.124	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CSC[C@H]1C(=O)N1CCCC1	69484294	NIPMOJUJACHAFX-NSHDSACASA-N	321.468	0.570	0	40	DCAB	
CCO[C@@H]1C[C@@H]1C(=O)N1CCN(c2nccc(OC)n2)CC1	71819947	LIVXEFXIURBVLD-NWDGAFQWSA-N	306.366	0.559	0	40	DCAB	
COCCN1CCN(CC(=O)NCCc2ccccc2)C[C@H]1C	71864755	RKYDLLKYBQDFIQ-MRXNPFEDSA-N	319.449	0.998	0	40	DCAB	
CCN1N=C(C(=O)N2C[C@@H](N3CCOCC3)[C@H](C)C2)CCC1=O	76051994	DZOQGKGAKOPFEK-TZMCWYRMSA-N	322.409	0.164	0	40	DCAB	
Cc1oc2ncn(C)c(=O)c2c1C(=O)N1C[C@@H](N(C)C)[C@H](C)C1	89534328	LMAVWQJLOLKSMA-MWLCHTKSSA-N	318.377	0.857	0	40	DCAB	
O=C(O)COCCNS(=O)(=O)c1ccc2c(c1)CCCC2	93228536	KDIBLLBEQIURPH-UHFFFAOYSA-N	313.375	0.945	0	40	DCAB	
C[C@@H]1CN(C(=O)Nc2ccc3c(c2)OCO3)C[C@H](C(N)=O)O1	95965829	RDUWMFKEYVUARV-PRHODGIISA-N	307.306	0.522	0	40	DCAB	
COCCNC(=O)C[C@@H]1COC[C@H]2CN(c3ncccn3)C[C@@H]12	96040834	UHBNHXXAYCUOTJ-MCIONIFRSA-N	320.393	0.328	0	40	DCAB	
CNC(=O)CN1CC[C@H]2CN(C(=O)c3ccsc3)C[C@H]2C1	96246118	CAKNMCAOTUYPQI-WCQYABFASA-N	307.419	0.888	0	40	DCAB	
COc1ncccc1CN1C[C@@H]2OCCN(CCN(C)C)[C@@H]2C1	96246465	UVDSWUWDHIIHLH-CVEARBPZSA-N	320.437	0.537	0	40	DCAB	
COCCN1CC[C@@]2(CCCN(C(=O)[C@H]3CCOC3)CC2)C1=O	108536008	RRTWYKMCXMPURD-YOEHRIQHSA-N	324.421	0.901	0	40	DCAB	
O=C1[C@H](Nc2ncncc2Br)CCCN1CCO	195566602	BXIKQUYVRNBIQE-SECBINFHSA-N	315.171	0.634	0	40	DCAB	
CC[C@@H](C)[C@H](NCc1cnc(N2CCOCC2)nc1)C(=O)O	218750736	ZTAFFKYFATZFPY-YPMHNXCESA-N	308.382	0.902	0	40	DCAB	
CN(C)C(=O)COC[C@H]1CCOC12CN(Cc1cccnc1)C2	247981533	JLPOHEWICUTTRR-OAHLLOKOSA-N	319.405	0.777	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(=O)c2cnc(C)nc2)CCN1C(C)C	257208325	BLRWCGVUHCJBTD-ZDUSSCGKSA-N	305.382	0.066	0	40	DCAB	
Cc1cn(C)c([C@H]2CN(C(=O)CN3CCCC3=O)CCO2)n1	257208822	BNSHMULKVLMMMX-GFCCVEGCSA-N	306.366	0.251	0	40	DCAB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C	408623594	PDGGBBLGPPLCNM-UHFFFAOYSA-N	311.407	0.890	0	40	DCAB	
COCc1nnc2n1CCN(Cc1cc(C)nn1C)[C@H](C)C2	585096798	AVGJQXISLZPMOK-GFCCVEGCSA-N	304.398	0.913	0	40	DCAB	
Cc1noc(CC(=O)N2Cc3ccnn3CC[C@@H]2CN(C)C)n1	585098121	UIPWAJYCPDMEQF-GFCCVEGCSA-N	318.381	0.480	0	40	DCAB	
COCCN1CCO[C@H]2CN(C(=O)c3cccc(F)c3)C[C@H]21	585107710	KPCKBEKFYQKNKT-CABCVRRESA-N	308.353	0.997	0	40	DCAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)CC(=O)NCc1ccccn1	585288294	UJXYVEMQNAHWBG-FMKPAKJESA-N	323.393	0.058	0	40	DCAB	
CN(c1ncncc1F)C1CN(c2ccc3nncn3n2)C1	585592649	MIRNLKZYECNVRL-UHFFFAOYSA-N	300.301	0.378	0	40	DCAB	
Cn1nc(C(=O)N2CCc3nc4ncccc4cc3C2)ccc1=O	1890126844	AOOCWUZUZYFADJ-UHFFFAOYSA-N	321.340	0.922	0	40	DCAB	
CCS(=O)(=O)N1CCC[C@@](C(=O)N(C)C)(n2cccn2)C1	2055772084	VLLHEEHNKXKDTM-CYBMUJFWSA-N	314.411	0.112	0	40	DCAB	
O=S(=O)(N[C@H]1CCCN(CCC2OCCO2)C1)C1CC1	2086868915	BDUAMNWIANAJHH-NSHDSACASA-N	304.412	0.296	0	40	DCAB	
O=C(Nn1cc(F)c(=O)[nH]c1=O)C12CC3CC(CC(C3)C1)C2	5822430	PDKDCUWYURDJIJ-UHFFFAOYSA-N	307.325	0.962	0	40	DCAB	
O=C(CSc1nnc(C2CC2)o1)N[C@@H]1CCS(=O)(=O)C1	8245311	SOVVTFWNVGUXIA-MRVPVSSYSA-N	317.392	0.342	0	40	DCAB	
NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)CCC(=O)N2	10746823	QGIXUFUXJSUWEE-GFCCVEGCSA-N	323.374	0.210	0	40	DCAB	
O=C(NCCn1nc(-c2ccco2)ccc1=O)[C@@H]1CCCO1	12158034	TXZXYUJHOIANBY-ZDUSSCGKSA-N	303.318	0.799	0	40	DCAB	
CCn1nnc2c(=O)n(Cc3ccc(C(=O)OC)cc3)cnc21	13531650	JVOZYBUCFDQTIE-UHFFFAOYSA-N	313.317	0.843	0	40	DCAB	
Cn1ccc(NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)n1	24473939	LRCYVDNBBQLNJZ-GHMZBOCLSA-N	302.334	0.700	0	40	DCAB	
COC(=O)c1ccc(CCNC(=O)CN2CSCC2=O)cc1	25076654	BLNIGQPELXODIK-UHFFFAOYSA-N	322.386	0.665	0	40	DCAB	
C[C@H](NC(=O)N1CCOCC1)c1ccc(S(N)(=O)=O)cc1	27339232	GFAHMAAIXKDISR-JTQLQIEISA-N	313.379	0.437	0	40	DCAB	
CNC(=O)c1ccc(S(=O)(=O)N[C@@H](C)[C@H]2CCCO2)cc1	28327790	LZMYRHLJZDRNBW-GXFFZTMASA-N	312.391	0.892	0	40	DCAB	
O=C(Cn1ccc(=O)[nH]c1=O)NCCCOC1CCCCC1	31498120	GDAKZFHEKXANFQ-UHFFFAOYSA-N	309.366	0.392	0	40	DCAB	
CC1(C)O[C@@H](/C=C2/CC(=O)NC2=O)[C@@H]([C@H]2COC(C)(C)O2)O1	38315222	GWEFKUFQZHRKIE-ADGQMDEWSA-N	311.334	0.631	0	40	DCAB	
CC(C)CN1CCO[C@@H](CNC(=O)c2ccn(C)c(=O)c2)C1	44604533	NRQGTHJUJFSLSH-AWEZNQCLSA-N	307.394	0.472	0	40	DCAB	
COC(=O)CNC(=O)[C@@H](C)N1CCO[C@H](c2ccc(F)cc2)C1	44737147	QBDAAHTXUQKVCH-RISCZKNCSA-N	324.352	0.877	0	40	DCAB	
Cc1cccc(OCCCNC(=O)CC[C@H]2NC(=O)NC2=O)c1	44890566	YSUVUXOKETXEOL-CYBMUJFWSA-N	319.361	0.868	0	40	DCAB	
O=S1(=O)CC[C@H](N2CCN(Cn3cc(Cl)cn3)CC2)C1	49320231	AJBXNNAZHXIWGS-LBPRGKRZSA-N	318.830	0.299	0	40	DCAB	
Cc1cc(NC(=O)[C@@H](C)N2CCN(c3ncccn3)CC2)on1	57935181	CLABKZZKNMVDOB-GFCCVEGCSA-N	316.365	0.922	0	40	DCAB	
COCCCNC(=O)CN(C)c1ncnc2c1CN(C)CC2	65478822	JHAZBZGQWBYYND-UHFFFAOYSA-N	307.398	0.053	0	40	DCAB	
O=C(C1CC1)N1C[C@@H]2OCC(=O)N(Cc3ccncc3)[C@@H]2C1	67897498	DFRPGTWKDJBAJP-KGLIPLIRSA-N	301.346	0.430	0	40	DCAB	biogenic,in-vitro
O=C(O)CC[C@]1(c2ccc3c(c2)CC(=O)N3)NC(=O)NC1=O	71657829	PCFRDNPDGMMGQK-CQSZACIVSA-N	303.274	0.081	0	40	DCAB	
Cc1ccc(N2CCCN(C(=O)c3cnn(C)c3)CC2)nn1	71860371	UIKMBHMJGDTMML-UHFFFAOYSA-N	300.366	0.871	0	40	DCAB	
C[C@H](O)CN1CCN(C(=O)COCCc2ccccc2)CC1	71871428	YQZFKJUVODREQH-HNNXBMFYSA-N	306.406	0.771	0	40	DCAB	
Cc1ccc(F)cc1C(=O)NCC(=O)NCCN1CCOCC1	71896745	LFJFQEVUYAOFSA-UHFFFAOYSA-N	323.368	0.312	0	40	DCAB	
COCc1ccc(CNC(=O)C(=O)Nc2cnn(C)c2)cc1	75110628	RQYOWGUDFFQFJX-UHFFFAOYSA-N	302.334	0.821	0	40	DCAB	
O=C1NC[C@@H](C(=O)NC[C@@H](c2ccco2)N2CCCCC2)N1	89794424	XVPPRSQTKUINDN-RYUDHWBXSA-N	306.366	0.604	0	40	DCAB	
COCC(=O)N1Cc2cncn2C[C@@H](COc2ccccn2)C1	96207337	OBXMIOSZKGWATK-ZDUSSCGKSA-N	316.361	0.962	0	40	DCAB	
O=C1[C@H]2CN(c3ncccn3)C[C@H]2CN1CCN1CCCC1	96245055	TZVLSDIQTXHHLD-KGLIPLIRSA-N	301.394	0.467	0	40	DCAB	
C[C@@H](NC(=O)CCn1ccc(=O)[nH]c1=O)[C@H]1C[C@@H]2CC[C@@H]1C2	101241377	USKHDVXOKRLKAH-FDYHWXHSSA-N	305.378	0.868	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(N)C(=O)O	218148253	WGLFXCDUCVCZJN-LOWVWBTDSA-N	313.331	0.098	0	40	DCAB	
CSc1nc(=O)n(C[C@@H]2C[C@H]3C[C@H]2[C@@H]2CCC[C@@H]32)c(=O)n1N	255189039	NIEZJILDPPOVKO-KKJSVHSVSA-N	322.434	0.913	0	40	DCAB	
CN(Cc1cn(-c2ccccc2C(=O)O)cn1)S(C)(=O)=O	257208910	BOARISIBOHGMJF-UHFFFAOYSA-N	309.347	0.962	0	40	DCAB	
CN(C)c1nccnc1[C@H]1CN(Cc2cn(C)cn2)CCO1	257297456	RHHXRADSTNWNHW-CYBMUJFWSA-N	302.382	0.850	0	40	DCAB	
CN(C)C(=O)[C@@]1(c2cnccn2)CCCN1Cc1cncnc1	257319713	VTTSZMAQSGOKGA-INIZCTEOSA-N	312.377	0.846	0	40	DCAB	
c1cn2c(n1)CN(C[C@H]1CCOC1)C[C@H](Cn1cncn1)C2	306128887	HNRKBGOLJFDGBE-KGLIPLIRSA-N	302.382	0.643	0	40	DCAB	
CN(C)C(=O)NC[C@H]1CO[C@@H]2CN(Cc3ccccn3)C[C@H]12	306142256	WUROSLRVFPGCPT-NWANDNLSSA-N	304.394	0.800	0	40	DCAB	
CCCCNS(=O)(=O)c1ccc(OCC(=O)NC)cc1	408527001	CYPFCWWRUKNLTN-UHFFFAOYSA-N	300.380	0.890	0	40	DCAB	
CN1CC2(C1)CN(C(=O)Cc1ccccc1)C[C@H]1C[C@@H](O)CN12	514290235	VJIQHFWVSHLHHM-HZPDHXFCSA-N	315.417	0.191	0	40	DCAB	biogenic,in-vitro
Cn1cc([C@H]2CCN(C(=O)NCc3cc(C(N)=O)co3)C2)cn1	548005495	NNXTWYLLXGSVRK-JTQLQIEISA-N	317.349	0.811	0	40	DCAB	
O=C1CCCN1C[C@H]1CCC2(CN(C(=O)c3cc[nH]n3)C2)OC1	575404571	OKDOFWMVYGCFAC-GFCCVEGCSA-N	318.377	0.653	0	40	DCAB	
CNC(=O)[C@H]1COC2(CN(C(=O)CC(C)C)C2)CN1CC1CC1	575405458	SOCGICIEMGKKNE-CQSZACIVSA-N	323.437	0.470	0	40	DCAB	
CCN(C(=S)Nc1ccccc1)[C@@H]1CS(=O)(=O)C[C@H]1O	575419967	BTHNQXJYKBFVQR-VXGBXAGGSA-N	314.432	0.863	0	40	DCAB	
CNC(=O)CC[C@H]1[C@@H](OC)CCCN1C(=O)c1nccc(C)n1	643576836	HBLVNHHGZQTYDE-STQMWFEESA-N	320.393	0.931	0	40	DCAB	
CCc1ncnc(N2CC[C@@H](n3cc(C(=O)O)nn3)C2)c1F	644168915	QUYLRPCKNQGRPV-MRVPVSSYSA-N	306.301	0.919	0	40	DCAB	
O=C(O)[C@H]1COCCN1S(=O)(=O)CCc1ccccc1F	656515111	KSGKBFFHYYTOIT-GFCCVEGCSA-N	317.338	0.483	0	40	DCAB	
COCCn1cc2c(n1)[C@@H](CNC(=O)CC1(O)CCC1)OCC2	1614932511	ASOPQEGVDIOUSZ-CYBMUJFWSA-N	323.393	0.565	0	40	DCAB	
COCCC(=O)N[C@H]1CCc2onc(C(=O)NC(C)C)c2C1	2055745629	OZQWAZGEWUJKEU-JTQLQIEISA-N	309.366	0.823	0	40	DCAB	
NN(CCc1ccccn1)C1=NS(=O)(=O)c2ccccc21	34315	TXVPSQYJKVUJTM-UHFFFAOYSA-N	302.359	0.949	0	40	DCAB	
COn1cc(C(=O)O)c(=O)c2c3sc(=O)n(C)c3ccc21	2024586	TVLXGTGDMJPEHB-UHFFFAOYSA-N	306.299	0.672	0	40	DCAB	
CSCC[C@H](N)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	2147377	ZMSKGTWYKHTIRQ-AGIUHOORSA-N	321.446	0.874	0	40	DCAB	biogenic
Nn1c(SCC(=O)NC[C@H]2CCCO2)nnc1-c1ccco1	5335919	LTINWICDBPCDDI-SECBINFHSA-N	323.378	0.639	0	40	DCAB	
NC(=O)NC(=O)COC(=O)c1ccccc1Br	5691487	CIOWUVNNCZEQFE-UHFFFAOYSA-N	301.096	0.801	0	40	DCAB	
COc1ccc(S(N)(=O)=O)cc1C(=O)O[C@@H]1CCCC1=O	7983551	ADFAFYBUALKAPK-GFCCVEGCSA-N	313.331	0.621	0	40	DCAB	
C[C@H](O)CN1CC2=C(C1=O)[C@@H](c1cccc(F)c1)NC(=O)N2	8755410	OCLSWHCROQWDJA-ISVAXAHUSA-N	305.309	0.657	0	40	DCAB	
O=S1(=O)C[C@@H]2NC(=S)N(CCc3ccc(F)cc3)[C@H]2C1	9341313	UKYNTADNGSLVPI-RYUDHWBXSA-N	314.407	0.724	0	40	DCAB	
Cc1ccc(OC[C@H](O)CN2CCN(CCO)CC2)c(C)c1	19372289	RJZOHAQPXWWWKT-MRXNPFEDSA-N	308.422	0.653	0	40	DCAB	
COc1ccccc1CC(=O)N1CCC2(CC1)NC(=O)NC2=O	21473259	QDCLJNKDWBXCIJ-UHFFFAOYSA-N	317.345	0.438	0	40	DCAB	
CCOC(=O)N1CCN(C(=O)c2ccc3[nH]nnc3c2)CC1	21866807	YXTSZUYWVNTQNL-UHFFFAOYSA-N	303.322	0.872	0	40	DCAB	
CC(C)(C)NC(=O)CN1CCN(C(=O)c2ccc[nH]c2=O)CC1	21927391	IHFPCACORMXGNU-UHFFFAOYSA-N	320.393	0.047	0	40	DCAB	
Cc1ccccc1CN1CCN(CC(=O)N2CCNC2=O)CC1	22927225	NDZCPMZGIANHMM-UHFFFAOYSA-N	316.405	0.664	0	40	DCAB	
O=C(O)C12CC3(C(=O)O)CC(C(=O)O)(C1)CC(C(=O)O)(C2)C3	32267223	VWAIZPYLEYEEFK-UHFFFAOYSA-N	312.274	0.652	0	40	DCAB	
Cc1ccccc1OCC(=O)O[C@@H](C)C(=O)N1CCNC1=O	32774301	XUTUJSAPMCOFNG-NSHDSACASA-N	306.318	0.857	0	40	DCAB	
CCc1nc(CC(=O)N2CCC3(CC2)NC(=O)NC3=O)cs1	55160506	GDDUWVJKOUXVKT-UHFFFAOYSA-N	322.390	0.449	0	40	DCAB	
CNS(=O)(=O)Cc1cccc(CNC(=O)c2cc(C)on2)c1	58330632	XMOKITPBXHJCCP-UHFFFAOYSA-N	323.374	0.962	0	40	DCAB	
Cc1cc(N2CCn3c2nc2c3c(=O)[nH]c(=O)n2C)ccc1O	62720404	ZBTVVIVVLUGTDG-UHFFFAOYSA-N	313.317	0.589	0	40	DCAB	
CC[C@H](Oc1ccccc1)C(=O)N1CCCN(CC(N)=O)CC1	71829409	CHEPKUUOYVQDCI-HNNXBMFYSA-N	319.405	0.864	0	40	DCAB	
CC1(C)NC(=O)N(CCN2CCc3c(ncn3C3CC3)C2)C1=O	71878901	XVAJHONEUDYLNA-UHFFFAOYSA-N	317.393	0.907	0	40	DCAB	
CN(C)C(=O)Cc1nc(CN[C@@H]2CCc3ncnn3C2)cs1	72267456	GXSOZQMEBAQAJB-SNVBAGLBSA-N	320.422	0.470	0	40	DCAB	
Cn1nccc1[C@H]1CCCN(CCCNS(C)(=O)=O)C1	72273102	QYTNFACUYZTCJL-LBPRGKRZSA-N	300.428	0.539	0	40	DCAB	
Cc1ccc(C(=O)NCCc2nnc3n2CCCCC3)c(=O)[nH]1	75119244	MRRTVXUALYCHDU-UHFFFAOYSA-N	315.377	0.974	0	40	DCAB	
CN1CC[C@@H](C(=O)N2CCCN(Cc3nccn3C)CC2)C1	75131352	ZXCLYOOJDPGGBH-CQSZACIVSA-N	305.426	0.406	0	40	DCAB	
Cc1nn(C)c(C)c1[C@H]1CCCN1CCN1C(=O)CNC1=O	75132395	OCWLIKNSSDFOEP-GFCCVEGCSA-N	305.382	0.726	0	40	DCAB	
Cc1ccc(-c2noc(CCC(=O)NC(CO)CO)n2)cc1F	95456348	PAYNMHVCYWFUAJ-UHFFFAOYSA-N	323.324	0.586	0	40	DCAB	
CN(C)c1nc(N)nc(CN2CCC(Cn3ccnn3)CC2)n1	95973435	UYWFPHLECUCGOS-UHFFFAOYSA-N	317.401	0.024	0	40	DCAB	
CCc1ccc(CN2CCN(C(=O)Cn3cnnn3)CC2)s1	96414531	SXJSHCXFDQKGPK-UHFFFAOYSA-N	320.422	0.641	0	40	DCAB	
CCN1CCN([C@H](C)CNc2ncccc2C(=O)NC)CC1	96453488	VLTPEZWNXYEVRR-CYBMUJFWSA-N	305.426	0.879	0	40	DCAB	
O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@H]2C1=O)c1ccncc1	100066818	RGTBYNJLXMRUQN-CLHCLYRXSA-N	309.325	0.780	0	40	DCAB	
C[C@H]1CN([C@H](C)CNC(=O)NCCCn2cncn2)C[C@@H](C)O1	107573950	AAAGFCYPKRKQSP-MCIONIFRSA-N	324.429	0.465	0	40	DCAB	
COCCNC(=O)C(=O)NCC[C@@H](CCO)c1ccccc1	206628313	NFAGRIVQEFNGHQ-AWEZNQCLSA-N	308.378	0.422	0	40	DCAB	
CNC(=O)[C@@H]1COC2(CN(C(=O)CC3CCCC3)C2)CN1C	247962364	FTVJRTBWIWJYBV-ZDUSSCGKSA-N	309.410	0.224	0	40	DCAB	
Cn1ccc2cc([C@@H](O)CNC(=O)N3CCNC3=O)ccc21	252492549	MPAGDYYIDKILKY-ZDUSSCGKSA-N	302.334	0.947	0	40	DCAB	
CC(=O)N1CCN(Cc2ncccc2C)C[C@H](C(=O)N(C)C)C1	257267927	MJMHAZRDJZEYFU-HNNXBMFYSA-N	318.421	0.759	0	40	DCAB	
CC(C)C(=O)N1C[C@H]2OC[C@H](CNC(=O)c3cccnc3)[C@H]2C1	575404462	CRZBEXSDZMCBDW-RRFJBIMHSA-N	317.389	0.941	0	40	DCAB	
CO[C@@]1(CCC(N)=O)CCCN(C(=O)c2cnc(C)nc2C)C1	585277993	OLDHWRUDFNQOTB-MRXNPFEDSA-N	320.393	0.980	0	40	DCAB	
CNC(=O)C[C@@]1(OC)COCCN(Cc2ccnc(C)n2)C1	585278274	BAXJJSQMSWDGAN-HNNXBMFYSA-N	308.382	0.139	0	40	DCAB	
Cc1cc(N2CCN(c3cnsn3)CC2)n2ncnc2n1	1889136242	CODNZRCTINQTEH-UHFFFAOYSA-N	302.367	0.611	0	40	DCAB	
CN1C[C@]2(CCN(C(=O)Cc3cccnc3)C2)COCC1=O	2037984584	GJOWQAFQJMLURN-INIZCTEOSA-N	303.362	0.331	0	40	DCAB	
Cc1nccnc1C(=O)N1CC[C@@H]2OCC(=O)N(C)C[C@H]2C1	2037985050	WGTUOBKNTDYERJ-RYUDHWBXSA-N	304.350	0.104	0	40	DCAB	
CN1CCCC[C@@]2(CN(C(=O)c3ccn(C)n3)CCO2)C1=O	2037985173	ZUBQFXFMGQGRGN-OAHLLOKOSA-N	306.366	0.274	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)NCC(C)(C)N(C)C)n(C)c1	53757410	BTQLIZXMPJLHCH-UHFFFAOYSA-N	316.427	0.003	0	40	DCAB	
O=C1CCCN1C[C@@H]1CN(C[C@H]2CCOC2)Cc2nccn2C1	107209589	AMOUVZRXLRPKGM-HUUCEWRRSA-N	318.421	0.974	0	40	DCAB	
Cn1cc(NC(=O)CCn2nc(O)c3ccccc3c2=O)cn1	24585028	IRAQUOZKABAYTA-UHFFFAOYSA-N	313.317	0.864	0	40	DCAB	
COC(=O)CNC(=O)[C@H](C)N1CCO[C@H](c2ccc(F)cc2)C1	44737144	QBDAAHTXUQKVCH-FZMZJTMJSA-N	324.352	0.877	0	40	DCAB	
Cc1cc(-c2nnn(CC(=O)N3CCOCC3)n2)ccc1F	58182301	ZVKYVHDFFQSHKV-UHFFFAOYSA-N	305.313	0.646	0	40	DCAB	
Cc1noc(Cn2cnc3c(nnn3-c3ccccc3)c2=O)n1	58225305	GTRWDCLGVBEGIA-UHFFFAOYSA-N	309.289	0.717	0	40	DCAB	
COCC12[C@@H]3[C@H]4C([C@H]5[C@@H]1[C@@H]5[C@H]43)n1c(=O)n(-c3ccccc3)c(=O)n12	104283288	TXKPJHYIMZUSAU-USWYCFEJSA-N	323.352	0.449	0	40	DCAB	
CCN(CC)S(=O)(=O)NC[C@H](C)N1C[C@H](C)O[C@H](C)C1	58328853	YDZVLMYBGIWPJM-RWMBFGLXSA-N	307.460	0.660	0	40	DCAB	
COc1cc(F)c(S(=O)(=O)N2CCN(C)CC2)cc1OC	27931159	TUFKVLGJFKAKLE-UHFFFAOYSA-N	318.370	0.779	0	40	DCAB	
CC(=O)N1CCC[C@H](C(=O)OCC(=O)Nc2cc(C)on2)C1	10745104	PYNCTUYBIVKCPS-NSHDSACASA-N	309.322	0.723	0	40	DCAB	
COC(=O)c1sc(N)c(C(=O)OC)c1CN1CCOCC1	19229927	VELDRMMMUHREEL-UHFFFAOYSA-N	314.363	0.736	0	40	DCAB	
COCCCNC(=O)[C@H](C)N[C@@H]1CCCN(c2cccnn2)C1	71859690	IQVMJDSZVDMASS-UONOGXRCSA-N	321.425	0.576	0	40	DCAB	
C[C@@H](NC(=O)N1CCC(NS(C)(=O)=O)CC1)[C@@H]1CCCO1	65447674	YWANXNLQRGNZSN-PWSUYJOCSA-N	319.427	0.277	0	40	DCAB	
COC(=O)c1cc(Br)c(=O)n(CCC(=O)O)c1	4406274	YUMASFAGFQGPKE-UHFFFAOYSA-N	304.096	0.872	0	40	DCAB	
CC(=O)c1ccc(N2C(=S)N[C@H]3CS(=O)(=O)C[C@@H]32)cc1	6670142	IZZYPRKFRXGQRS-RYUDHWBXSA-N	310.400	0.749	0	40	DCAB	
CNC(=O)NC(=O)[C@H](C)OC(=O)CNC(=O)c1cccc(C)c1	8233441	PDAVVIHUIRNGBI-JTQLQIEISA-N	321.333	0.112	0	40	DCAB	
CC[C@H]1CN(CCCS(=O)(=O)N(C)C)CCN1CCOC	70016636	WEAWXGIVKXKJFI-AWEZNQCLSA-N	321.487	0.311	0	40	DCAB	
O=C(NCCC(=O)N1CCCC1)c1ccc(-n2cnnn2)cc1	9645991	PCGHZTPEJRETGB-UHFFFAOYSA-N	314.349	0.405	0	40	DCAB	
C[C@@H](CCO)NC(=O)c1ccc(S(=O)(=O)NC2CC2)cc1	84637394	WDJMRSAKXFKNFI-JTQLQIEISA-N	312.391	0.628	0	40	DCAB	
COc1cc(OC)cc(C(=O)NCC(=O)N2CCO[C@@H](C)C2)c1	9854098	STGRUXPZZBMZKG-NSHDSACASA-N	322.361	0.681	0	40	DCAB	
COC[C@H](C)S(=O)(=O)N1CC[C@H](Oc2cccnc2)C1	97015614	DDYLEHRESVLSOR-AAEUAGOBSA-N	300.380	0.899	0	40	DCAB	
CC(C)N1C[C@@H](NC(=O)N[C@H](C)CN2CCOCC2)CC1=O	72293237	NDYVYDAWJIEPBS-OLZOCXBDSA-N	312.414	0.016	0	40	DCAB	
CC[C@H](N[C@@H]1CCN(S(=O)(=O)C(C)C)C[C@@H]1C)C(N)=O	72300500	UUMUJHAJBSECHI-SDDRHHMPSA-N	305.444	0.289	0	40	DCAB	
Cn1nc2c(cc1=O)CN(Cc1nc(N)c3ccccc3n1)CC2	72302439	CSLOQOLSQCKLPO-UHFFFAOYSA-N	322.372	0.864	0	40	DCAB	
CC(C)[C@@H](NC(=O)c1[nH]c(=O)[nH]c(=O)c1N)c1ccccc1	95961720	HCSDFFJIVLQPQU-LLVKDONJSA-N	302.334	0.773	0	40	DCAB	
CC(=O)N[C@H]1CCCN(C(=O)CCS(=O)(=O)CC(C)C)C1	95950693	SIFLPDZTQGLLLW-ZDUSSCGKSA-N	318.439	0.574	0	40	DCAB	
Cc1ccc(=O)n(CCNC(=O)CCc2c(C)noc2C)n1	62007447	KDHBBLJSCSMZIY-UHFFFAOYSA-N	304.350	0.906	0	40	DCAB	
CCOC(=O)CNC(=O)[C@@H]1COCC(=O)N1Cc1ccccc1	75164225	RCEKLIGXQXESQI-ZDUSSCGKSA-N	320.345	0.093	0	40	DCAB	
C[C@@H](CNC(=O)Cc1ccccc1O)CN1CCN(C)CC1	81765035	QDIPFULOCUHLBX-AWEZNQCLSA-N	305.422	0.934	0	40	DCAB	
CN(Cc1cc[nH]n1)C(=O)[C@H]1CC[C@H](C(F)(F)F)NC1=O	330736892	MNYJBSOOEMAOAN-DTWKUNHWSA-N	304.272	0.825	0	40	DCAB	
CC(C)N1CCOC[C@]2(CN(C(=O)c3ccnnc3)CCO2)C1	96229382	VEEMBCPHPRAMQF-MRXNPFEDSA-N	320.393	0.428	0	40	DCAB	
Cn1cc(N2C[C@]3(CCN(c4ncc(F)cn4)C3)CC2=O)cn1	96077569	QFHGJNFQQMYZKB-OAHLLOKOSA-N	316.340	0.983	0	40	DCAB	
COc1cc(N2Cc3cncn3[C@H](C(=O)N(C)C)C2)ncn1	248054926	YAIZBMWOCJYDBQ-NSHDSACASA-N	302.338	0.331	0	40	DCAB	
Cc1nccn1[C@@H]1CC[C@@H](NC(=O)CCn2nccc2C)[C@H]1O	257245291	IOWBFMRQYXSAKQ-IIAWOOMASA-N	317.393	0.967	0	40	DCAB	
CNC(=O)[C@@]1(C)CN(C(=O)CCOc2ccccc2)CCO1	257286039	PJYQAENGIBYIMT-MRXNPFEDSA-N	306.362	0.819	0	40	DCAB	
CC(C)Cc1cc(C(=O)N2CC[C@H]3OCC(=O)N[C@H]3C2)n(C)n1	257202239	ALAHUUWWVKCFHP-GXTWGEPZSA-N	320.393	0.348	0	40	DCAB	
Cn1cc(-c2nccnc2C[C@@H]2CCN(S(C)(=O)=O)C2)cn1	257311789	UKZYYUWJXAPEFS-NSHDSACASA-N	321.406	0.701	0	40	DCAB	
Cc1cc2ncc(CN(C)C)c([C@H]3CN(CCO)CCO3)n2n1	257208974	BOIWFIWFVOQUOI-CQSZACIVSA-N	319.409	0.465	0	40	DCAB	
O=S1(=O)CC=C(NC(=S)NCc2nc3ccccc3[nH]2)C1	575425081	XMRSXCROHSOUOK-UHFFFAOYSA-N	322.415	0.839	0	40	DCAB	
C[C@@H]1C[C@H]1C(=O)N1Cc2cncn2[C@@H](C(=O)NCC2CC2)C1	585096082	ZOIGSACTCONWOY-LERXQTSPSA-N	302.378	0.949	0	40	DCAB	
O=C(NC[C@H]1CCCO1)N1CCN(c2cccnc2)C(=O)C1	1775986041	QOBUEQIVBDOADU-CYBMUJFWSA-N	304.350	0.619	0	40	DCAB	
COc1ccc(COC[C@H](O)CN2CCNCC2)cc1OC	19419246	ILKNLRBEBVYEPA-CQSZACIVSA-N	310.394	0.487	0	40	DCAB	
Cn1cc(-c2noc(CNC(=O)NC[C@H]3CCCO3)n2)cn1	575608776	VCSNAQWMIIPBMG-SNVBAGLBSA-N	306.326	0.448	0	40	DCAB	
CC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)OCC(N)=O	2625127	FQQAHRZANJAFED-LBPRGKRZSA-N	314.363	0.018	0	40	DCAB	
CC(C)(C)NC(=O)NC(=O)CN1C(=O)c2ccccc2C1=O	5976507	FHDBMJXLFQAXOD-UHFFFAOYSA-N	303.318	0.907	0	40	DCAB	
CS(=O)(=O)N1CCC[C@]12CCCN(C(=O)C1(F)CC1)C2	1614946944	HNUKJWVXVGKLFU-LBPRGKRZSA-N	304.387	0.905	0	40	DCAB	
CN1CCO[C@H]2CN(C(=O)Cn3cc(Cl)cn3)CC[C@@H]2C1	1565547578	LNYRUIOXAXVNHK-YPMHNXCESA-N	312.801	0.716	0	40	DCAB	
Cc1cc(C)cc(OS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1	4338441	BPRSWVDOHOPOBU-UHFFFAOYSA-N	324.358	0.469	0	40	DCAB	
Cc1noc(C[C@H]2C[C@H]3CN(CC(=O)N4CCCC4)C[C@H]3O2)n1	2055717960	NHHWBXKDLTXLAB-BFHYXJOUSA-N	320.393	0.632	0	40	DCAB	
O=C(CNC(=O)c1cc(Cl)ccn1)NCCCn1cccn1	30169704	INWYEPRQANQDHC-UHFFFAOYSA-N	321.768	0.868	0	40	DCAB	
O=C(CN1CCOCC1)Nc1ccc(N2CCOCC2)c(F)c1	20405423	SIKFKFAGBNFNBV-UHFFFAOYSA-N	323.368	0.933	0	40	DCAB	
O=C(NCCN1CCOCC1)c1cccc(N2CCNC2=O)c1	40527868	ISQNLJOXHFJYIZ-UHFFFAOYSA-N	318.377	0.278	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)[C@H]1CC(=O)N(c2ccccc2)C1	40509311	GXQISEURYCHRJT-NWDGAFQWSA-N	322.386	0.343	0	40	DCAB	
COc1ccc(C(=O)N[C@@H](C)C(=O)N2CCOCC2)cc1OC	41248141	OEFKLOWKKILERS-NSHDSACASA-N	322.361	0.681	0	40	DCAB	
NC(=O)CSc1nnc(-c2cnccn2)n1Cc1ccco1	533440	QIRSHOMRAOIUKZ-UHFFFAOYSA-N	316.346	0.954	0	40	DCAB	
Cc1nnc(SCC(=O)NCc2ccc(F)cc2)n(N)c1=O	2652734	GDXSFNQRXBXEJG-UHFFFAOYSA-N	323.353	0.208	0	40	DCAB	
NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	3291707	JOUDNANKFDGVSS-UHFFFAOYSA-N	312.347	0.113	0	40	DCAB	
NC(=O)CSc1ncnc2c1nnn2-c1ccc(F)cc1	4166655	TVOKINKFPSLWHL-UHFFFAOYSA-N	304.310	0.927	0	40	DCAB	
CCNC(=O)O[C@@H]1CO[C@@H]2[C@@H](NC(=O)c3ccccn3)CO[C@H]12	4259146	GDGOLXJJLSRCBC-UMSGYPCISA-N	321.333	0.092	0	40	DCAB	biogenic,in-vitro
COc1ccccc1-n1nnc(C(=O)N2CCOCC2)c1N	4984926	HPXIDBUJVHFLOF-UHFFFAOYSA-N	303.322	0.331	0	40	DCAB	
NC(=O)C(C(N)=O)[C@H]1OC(=O)C(Cl)=C1Nc1ccccc1	5005841	OPOGJEKWZGGBBX-SNVBAGLBSA-N	309.709	0.061	0	40	DCAB	
CNC(=O)Cn1cnc2c(cnn2-c2cccc(C)c2C)c1=O	5169281	UBSJJEZSGBNKNW-UHFFFAOYSA-N	311.345	0.945	0	40	DCAB	
O=C(O)CNC(=O)[C@@H]1CCC(=O)N1[C@H]1OC(=O)c2ccccc21	6624492	KOMGSELVNUOCFF-HZMBPMFUSA-N	318.285	0.047	0	40	DCAB	biogenic
COc1ccc(Cl)cc1NC(=O)Cn1ccc(=O)[nH]c1=O	8940822	MQXUHPZCGGQDPP-UHFFFAOYSA-N	309.709	0.837	0	40	DCAB	
O=C(c1ccc(N2C(=O)CCS2(=O)=O)cc1)N1CCOCC1	11996815	XJIFHHLKDDEGQX-UHFFFAOYSA-N	324.358	0.226	0	40	DCAB	
CN1C(=O)[C@@H](NC(=O)C(=O)NCc2ccco2)c2ccccc21	13628939	CNYZNQSMGGLVOX-ZDUSSCGKSA-N	313.313	0.730	0	40	DCAB	
CN1CCN(CC(=O)N2CCN(c3ccccc3F)CC2)CC1	19589979	HMFYXHVVVVUFLB-UHFFFAOYSA-N	320.412	0.722	0	40	DCAB	
CC[C@@H](C)[C@@H](NC(N)=O)C(=O)NCC(=O)OCc1ccccc1	25398480	AXRTXSLLBAMENN-BXUZGUMPSA-N	321.377	0.929	0	40	DCAB	
CCCCC(=O)N([C@H]1CCS(=O)(=O)C1)[C@@H](C)C(=O)OC	32641313	FKOUTUHZWHZKNC-QWRGUYRKSA-N	305.396	0.754	0	40	DCAB	
CC(C)S(=O)(=O)c1ccc(C(=O)N2CCNC(=O)C2)cc1	40553370	CWCOBKFAHFNCHW-UHFFFAOYSA-N	310.375	0.441	0	40	DCAB	
CCCS(=O)(=O)N1CCN(c2ncnc3c2cnn3C)CC1	42102649	ATTUZFWLOFTLQW-UHFFFAOYSA-N	324.410	0.225	0	40	DCAB	
Cc1ccc(OCCN(C)C(=O)C[C@H]2NC(=O)NC2=O)cc1	42815703	LWRJTKFXSFSVJK-GFCCVEGCSA-N	305.334	0.430	0	40	DCAB	
CO[C@@H](CNS(=O)(=O)N1CCOCC1)c1ccccc1	44936163	DTUYQZXWLLHBJQ-ZDUSSCGKSA-N	300.380	0.541	0	40	DCAB	
CCN1C[C@@H](C(=O)NCCNC(=O)c2ccccc2)CC1=O	46196054	SDDDGCGAOKRZDD-ZDUSSCGKSA-N	303.362	0.401	0	40	DCAB	
O=C1C[C@H](C(=O)N[C@@H]2CCS(=O)(=O)C2)C2(CCCCC2)O1	57355714	LFPIVNOBQOCCDV-GHMZBOCLSA-N	315.391	0.556	0	40	DCAB	
CCNC(=O)C(=O)NCc1nc(-c2ccc(OCC)cc2)no1	58186182	WAZVLNRPFMKJIL-UHFFFAOYSA-N	318.333	0.888	0	40	DCAB	
Cc1cc(N2CCC(c3ccnn3CCO)CC2)nc(N)n1	58341924	HNAJDTRUVVYVLT-UHFFFAOYSA-N	302.382	0.940	0	40	DCAB	
CC[C@H](C(N)=O)N1CCN(CC(=O)N2CCCC[C@@H]2C)CC1	69349710	PCQVQHSQEYCIGO-UONOGXRCSA-N	310.442	0.269	0	40	DCAB	
O=S(=O)(c1cccnc1)N1CCN(Cc2ccno2)CC1	69660804	QUCAXJUUOJFVKN-UHFFFAOYSA-N	308.363	0.576	0	40	DCAB	
CC(C)[C@H](C(=O)N1CCN(C[C@@H](C)O)CC1)N1CCCC1=O	69739676	WUORKBWFGHSGEO-UKRRQHHQSA-N	311.426	0.158	0	40	DCAB	
CCc1nc(NC(=O)CN2CCN(CCO)CC2)sc1C	69772285	HWSWPQLPACWCPH-UHFFFAOYSA-N	312.439	0.562	0	40	DCAB	
COCCN1CCN(Cc2cccc(OCC(N)=O)c2)CC1	69841905	OELYXVRCIWNQIF-UHFFFAOYSA-N	307.394	0.315	0	40	DCAB	
Cc1cnn(C[C@@H]2CCCN2[C@@H](C)C(=O)N2CCOCC2)c1	71875779	ZSLQSKYYBBSIEQ-GJZGRUSLSA-N	306.410	0.903	0	40	DCAB	
Cc1nc(C)n(C[C@H]2CN(CC(=O)NC3CCCC3)CCO2)n1	72253430	LCTNFFLJIKXPON-OAHLLOKOSA-N	321.425	0.655	0	40	DCAB	
C[C@@H]1CN(C(=O)N[C@H]2CCCN(c3cnn(C)c3)C2)CCO1	74614088	RFCDUXKQPNNRRZ-OLZOCXBDSA-N	307.398	0.819	0	40	DCAB	
Cc1n[nH]c([C@@H]2CN(C(=O)CCCn3cncn3)CCO2)n1	76044873	JCAINSBFHODXTD-NSHDSACASA-N	305.342	0.085	0	40	DCAB	
O=C1NC[C@@H](C(=O)N[C@H](c2ccc3c(c2)OCCO3)C2CC2)N1	89800375	JCNSVDACXSMTCM-FZMZJTMJSA-N	317.345	0.707	0	40	DCAB	
Cn1c(=O)[nH]c(=O)c2[nH]c(CC3(CC(=O)O)CCCC3)nc21	95944239	LWXGMKBKZPMWLQ-UHFFFAOYSA-N	306.322	0.528	0	40	DCAB	
COCCN1C(=O)CC[C@H]2[C@@H]1CCN2C(=O)c1cccnc1	96056499	BTISXGKJEZXWAX-KBPBESRZSA-N	303.362	0.934	0	40	DCAB	
CN(C)CC(=O)N1CCc2ncnc(-c3cncnc3)c2CC1	96187673	DCNNETBHWYSLEJ-UHFFFAOYSA-N	312.377	0.422	0	40	DCAB	
Cc1cccnc1[C@H](NCC(=O)N1CCNC(=O)C1)C(C)C	96424399	WUWGMVRAEVIIKT-OAHLLOKOSA-N	304.394	0.635	0	40	DCAB	
Cc1[nH]c2nc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)nn2c(=O)c1C	98170453	BAYXKHVUNLXCOL-AOOOYVTPSA-N	313.317	0.490	0	40	DCAB	
O=C(NCCn1ccc2ccoc2c1=O)[C@H]1CCS(=O)(=O)C1	238821578	CTQPZJLZFYHVHV-NSHDSACASA-N	324.358	0.145	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@]1(CN)CO	242495427	GFGHAPQXAMBNIF-MJBXVCDLSA-N	313.375	0.253	0	40	DCAB	
O=C(NCCn1nnc2ccc(F)cc2c1=O)c1ccco1	252486165	HIIKIGMPCOGKOF-UHFFFAOYSA-N	302.265	0.954	0	40	DCAB	
Cc1noc(C)c1C(=O)N1CCO[C@@H](c2nccnc2N)C1	257256339	KKZWHMVZMDOZHR-SNVBAGLBSA-N	303.322	0.877	0	40	DCAB	
Cn1ccc(C(=O)N[C@]2(CO)COc3ccccc3C2)cc1=O	529824023	XBJIGSYKOWODCO-QGZVFWFLSA-N	314.341	0.481	0	40	DCAB	
CO[C@H]1CCCN(C(C)=O)[C@H]1CCC(=O)Nc1ccn(C)n1	585280472	JDIKASJZOYMHIH-STQMWFEESA-N	308.382	1.165	0	40	DCAB	
O=C(c1ccccc1)N1CC[C@@H](O)[C@](O)(Cn2cccn2)C1	585289104	DTSZINOPTIIJIH-GDBMZVCRSA-N	301.346	0.521	0	40	DCAB	
O=C(NCCn1ccccc1=O)[C@H]1CCCN(C(=O)C2CC2)C1	603111104	LKWNLHFOKSLLCW-AWEZNQCLSA-N	317.389	0.613	0	40	DCAB	
CNC(=O)[C@@]1(COC)CCCN1C(=O)[C@H]1CCc2cccnc21	616433150	FJNIOIXIYYWIQS-GUYCJALGSA-N	317.389	0.865	0	40	DCAB	
O=C(NC1CCC1)[C@@H]1C[C@]12CCN(C(=O)[C@H]1[C@H]3COC[C@H]31)C2	1565543379	HDVOOGIXBZKGGA-WLZFUECHSA-N	304.390	0.786	0	40	DCAB	
COc1nc(OC)nc(N(C)C2CN(c3cnccn3)C2)n1	1889108787	MNAZCCQFGFNJKD-UHFFFAOYSA-N	303.326	0.004	0	40	DCAB	
O=C(O)CNC(=O)CN1C(=O)S/C(=C\c2ccccc2)C1=O	1871280	MTADDOKKSUPSCN-POHAHGRESA-N	320.326	0.924	0	40	DCAB	
Cc1ccc(S(=O)(=O)N[C@H](CCC(N)=O)C(=O)O)c(C)c1	2638913	XRCFYLHXXLSTTD-SNVBAGLBSA-N	314.363	0.300	0	40	DCAB	
COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1	4985293	BBNMRTSVXKOXMD-UHFFFAOYSA-N	300.318	0.645	0	40	DCAB	
CC/C(NCCO)=C1/C(=O)NC(=O)N(c2ccccc2)C1=O	6294056	BJVOZKMVDAORSJ-VAWYXSNFSA-N	303.318	0.515	0	40	DCAB	
C[C@H](CC(=O)Nc1ccccc1)NC[C@H](O)CN1CCOCC1	8429094	TYLGDHGSPGYSOM-ZBFHGGJFSA-N	321.421	0.686	0	40	DCAB	
CC[C@H](NC[C@@H](O)COc1ccc(N(C)C(C)=O)cc1)C(=O)O	8844665	GHIHXUIYQZCLDY-HIFRSBDPSA-N	324.377	0.862	0	40	DCAB	
O=S1(=O)C[C@H](NC2CC2)[C@@H](S(=O)(=O)c2cccs2)C1	13371050	XDKSOKULXMAXIX-UWVGGRQHSA-N	321.445	0.439	0	40	DCAB	
O=C(NC1CC1)c1ccccc1NC(=O)[C@@H]1CCS(=O)(=O)C1	14671289	OWMSOFBSEHJMAR-SNVBAGLBSA-N	322.386	0.952	0	40	DCAB	
NC(=O)[C@H]1CCCN([C@H]2CC(=O)N(c3ccccc3)C2=O)C1	19855261	MLZJDHFHGJFLBQ-AAEUAGOBSA-N	301.346	0.516	0	40	DCAB	
C[C@@H]1CN(C(C)(C)CNC(=O)c2ccc(=O)[nH]n2)C[C@@H](C)O1	21048135	NDYDKAIAWRVPBY-GHMZBOCLSA-N	308.382	0.388	0	40	DCAB	
CNC(=O)[C@H]1CCCCN1S(=O)(=O)c1c(C)noc1C	24686405	PDTBZEGCFHQHQB-SNVBAGLBSA-N	301.368	0.581	0	40	DCAB	
CCOC(=O)CN1C(=O)CS[C@]12C(=O)Nc1ccccc12	32594594	GLYGGRQLEHJWRW-CQSZACIVSA-N	306.343	0.930	0	40	DCAB	
Cc1cc(S(=O)(=O)N(C)CC(N)=O)ccc1Br	37408609	VAZBWFGTGFDSPW-UHFFFAOYSA-N	321.196	0.863	0	40	DCAB	
CCNC(=O)CN(C)C(=O)CCn1cnc2ccccc2c1=O	40554192	ANGNUNVEYRZGAK-UHFFFAOYSA-N	316.361	0.381	0	40	DCAB	
C[C@H]1CN(CCNC(=O)NCCCn2cccn2)C[C@H](C)O1	44953777	QXFFAOMCXKEKEF-KBPBESRZSA-N	309.414	0.682	0	40	DCAB	
COCc1ccc(CNC(=O)N[C@H]2CCS(=O)(=O)C2)cc1	47594639	OZPLBPWNICQCOC-ZDUSSCGKSA-N	312.391	0.819	0	40	DCAB	
O=C(CN1CCC[C@H](O)C1)NCCc1ccc2c(c1)OCCO2	48301553	YZUFPCNPGIEWLJ-AWEZNQCLSA-N	320.389	0.573	0	40	DCAB	
O=C(NCCN1CCOCC1)c1c[nH]c2ccccc2c1=O	53760042	GYGOJCMVYHIMQN-UHFFFAOYSA-N	301.346	0.590	0	40	DCAB	
CS(=O)(=O)c1nc(C(=O)NCc2cc[nH]n2)c2ccccn12	58295643	MDNRKZXRFSNXKI-UHFFFAOYSA-N	319.346	0.391	0	40	DCAB	
C[C@]1(C(=O)NCCN2CCCS2(=O)=O)CC1(Cl)Cl	58394032	YWYSDCRNVAAZBB-SECBINFHSA-N	315.222	0.722	0	40	DCAB	
C[C@H](NC(=O)NCc1nnc2n1CCCCC2)c1nncn1C	65563864	SKHAKHTUYVELHD-JTQLQIEISA-N	318.385	0.693	0	40	DCAB	
Cc1cnn([C@H](C)[C@@H](C)NC[C@H](O)CN2CCN(C)CC2)c1	69536160	PBQRCGOAWLKLSB-OAGGEKHMSA-N	309.458	0.339	0	40	DCAB	
Cc1cnn(CCNCC(=O)NCc2ccc3c(c2)OCO3)c1	69777882	WAXJTZSUDOUFQB-UHFFFAOYSA-N	316.361	0.826	0	40	DCAB	
CC(C)(C)c1cc(NC(=O)C2CN(S(C)(=O)=O)C2)on1	70816995	WXSFKPOJCVGAMN-UHFFFAOYSA-N	301.368	0.802	0	40	DCAB	
O=C1CCN(C(=O)COc2ccc3c(c2)CCC(=O)N3)CCN1	71839558	AFVFIPVWAUAQAZ-UHFFFAOYSA-N	317.345	0.299	0	40	DCAB	
CC(C)N(C)CC(=O)NC[C@@H](Cc1ccc(F)cc1)C(N)=O	71841492	FVCQQWIRUYNORL-CYBMUJFWSA-N	309.385	0.926	0	40	DCAB	
COCCN1C[C@@H](C(=O)NCc2c(C)cc(C)[nH]c2=O)CC1=O	72274674	BUFBYYVBMDRRGE-LBPRGKRZSA-N	321.377	0.103	0	40	DCAB	
O=C(NC[C@H]1OC[C@@H](NCc2ccc(F)cc2)[C@@H]1O)C1CC1	77263959	YRYSWJVCOCKLQY-KFWWJZLASA-N	308.353	0.570	0	40	DCAB	biogenic,in-vitro
Cc1cc([C@H]2CCCN(C(=O)CN3CCCNC3=O)C2)n[nH]1	78902107	APOFNTHHUDFDRK-LBPRGKRZSA-N	305.382	0.839	0	40	DCAB	
Cc1noc([C@@H](C)OC(=O)[C@@H]2CCCCN2S(C)(=O)=O)n1	78985945	JQTDKPIYZFHMPF-SCZZXKLOSA-N	317.367	0.796	0	40	DCAB	
Cc1sc(C(=O)O)cc1S(=O)(=O)NCCc1ncn[nH]1	80583337	CNOIOENYLUPMES-UHFFFAOYSA-N	316.364	0.394	0	40	DCAB	
COc1ccc(CCNC(=O)N2CCN(C[C@@H](C)O)CC2)cc1	85466902	SZZULMMUVNPNCH-CQSZACIVSA-N	321.421	0.946	0	40	DCAB	
C[C@H]1CN(C)CCN1C(=O)c1csc(S(N)(=O)=O)c1	89938416	PQYLAJGDVCRIRM-QMMMGPOBSA-N	303.409	0.172	0	40	DCAB	
CCOC[C@@]12CCCO[C@@H]1CCN(S(=O)(=O)N(C)C)C2	96039446	PAUBPSZNHZTOGW-OLZOCXBDSA-N	306.428	0.700	0	40	DCAB	
O=C(N[C@@H]1CN(C[C@H]2CCOC2)[C@@H]2CCCO[C@H]12)c1ccno1	96185948	UPZYMIGPFFCLMH-RGCMKSIDSA-N	321.377	0.673	0	40	DCAB	
O=C(O)CN1CC[C@@]2(CC(=O)N(c3ccc4c(c3)OCO4)C2)C1	96239432	VVAHPDVVMYPTGZ-MRXNPFEDSA-N	318.329	0.929	0	40	DCAB	
CN(CCn1cnnc1)CC(=O)NC[C@H]1Cc2ccccc2O1	96466230	DEIODAIUSBAQII-CQSZACIVSA-N	315.377	0.330	0	40	DCAB	
O=C(CN1CCC[C@@H]1CO)N[C@H]1CCN(c2ccccn2)C1	96494431	CHBMRFXNZJXXBH-UONOGXRCSA-N	304.394	0.233	0	40	DCAB	
NC1(CC(=O)N2CCc3ccc(S(N)(=O)=O)cc32)CCC1	97019827	STJOUHWLTMULCH-UHFFFAOYSA-N	309.391	0.495	0	40	DCAB	
COC(=O)c1nn2c(=O)[nH]c3ccccc3c2c1C(=O)OC	104188670	UTKODRSJSBALCZ-UHFFFAOYSA-N	301.258	0.749	0	40	DCAB	
O=C1[C@H]2[C@H]3COCCN3O[C@H]2C(=O)N1c1ccc(Cl)cc1	106345321	XYHVDHOGTZELOX-GRYCIOLGSA-N	308.721	0.844	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)NCCn1ccn2nccc12	206745945	LBUGRYJLGJUECB-UHFFFAOYSA-N	309.351	0.719	0	40	DCAB	
Cc1cn(C)c([C@@H]2CN(C(=O)CN3CCCC3=O)CCO2)n1	257208823	BNSHMULKVLMMMX-LBPRGKRZSA-N	306.366	0.251	0	40	DCAB	
CC(=O)NCc1cnc([C@@H]2CCN(C(=O)C3(N)CCCC3)C2)[nH]1	257338482	YXPNWQBLJOEHMK-GFCCVEGCSA-N	319.409	0.633	0	40	DCAB	
CCO[C@@H]1C[C@@](NC(=O)[C@H]2COCCO2)(C(=O)O)C1(C)C	262765329	GILVDIDZINPVLH-GPCCPHFNSA-N	301.339	0.176	0	40	DCAB	
COc1cncc(S(=O)(=O)Nc2cnn(C)c2C(=O)O)c1	524457931	RAFZUNGUIXELAE-UHFFFAOYSA-N	312.307	0.323	0	40	DCAB	
CNS(=O)(=O)[C@@H]1CCN(Cc2cnc(OC)c(Cl)c2)C1	533098917	JTQBLXXXENNEIK-SNVBAGLBSA-N	319.814	0.867	0	40	DCAB	
O=C(O)[C@@H](C[C@@H]1CCOC1)NS(=O)(=O)c1cccs1	548206218	PDNUFJZYMBHDRO-DTWKUNHWSA-N	305.377	0.906	0	40	DCAB	
CN1CCC(C)(C(=O)N2CCC[C@](O)(CCC(N)=O)C2)CC1	585279689	XGNQDFSSHUNKQX-INIZCTEOSA-N	311.426	0.337	0	40	DCAB	
C[C@@H]1Cc2cc(CCC(=O)N[C@@H]3COC[C@@H](O)[C@H]3O)ccc2O1	585284144	FHFKHCGEQIZNCY-PRBJMDPQSA-N	321.373	0.179	0	40	DCAB	
O=C(C1=NO[C@@H]2CN(C(=O)C3(F)CCC3)C[C@H]12)N1CCCC1	1565544794	RIHIZGRVEIXOOD-WDEREUQCSA-N	309.341	0.714	0	40	DCAB	
CN1C[C@]2(CCN(C(=O)COc3ccccc3)C2)COCC1=O	2037985608	POHYYRUCVRIOFF-KRWDZBQOSA-N	318.373	0.773	0	40	DCAB	
Cn1c2c(c(=O)n(C)c1=O)[C@H]1c3ccccc3OC[C@@H]1CO2	1401550	FZDZCSYWZKEFFE-BXKDBHETSA-N	300.314	0.617	0	40	DCAB	biogenic
CCCOC(=O)Cn1cnc2sc(C(N)=O)c(C)c2c1=O	1910724	FKEOTKPFDXTHLW-UHFFFAOYSA-N	309.347	0.819	0	40	DCAB	
Cc1ccc(NC(=O)C[C@@H](NCCOCCO)C(=O)O)cc1	4939474	QPOVWBJDBHYZTQ-CYBMUJFWSA-N	310.350	0.375	0	40	DCAB	
C[C@@H](OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)NC1CC1	7250488	OFHGTPCNCVJQAT-SECBINFHSA-N	301.306	0.486	0	40	DCAB	
CNC(=O)c1ccc(CN(C)C(=O)CN2CSCC2=O)cc1	7847537	QMHPFFZJUZLHRO-UHFFFAOYSA-N	321.402	0.538	0	40	DCAB	
O=C(CN1C(=O)NC2(CCCC2)C1=O)NCc1cccnc1	12563858	XWMNGWXKSSBFSH-UHFFFAOYSA-N	302.334	0.562	0	40	DCAB	
CCOC(=O)C1=C(COC(=O)c2c(C)noc2C)NC(=O)NC1	18333224	YRASBPWJMNLESE-UHFFFAOYSA-N	323.305	0.578	0	40	DCAB	
NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc(C(=O)O)c2)C1	20008101	CAOVBCRDNBHVGA-JTQLQIEISA-N	312.347	0.271	0	40	DCAB	
COc1ccc(NC(=O)C[C@H]2SC(NC(=N)N)=NC2=O)cc1	20028238	VROQIUICLWUCGU-SECBINFHSA-N	321.362	0.505	0	40	DCAB	
COC(=O)Cn1cnc2c(cnn2Cc2ccccc2F)c1=O	36662970	POHPVTKLZIANHR-UHFFFAOYSA-N	316.292	0.953	0	40	DCAB	
Cc1nnnn1-c1cccc(NC(=O)C(=O)NCC(C)C)c1	40266693	CCGOAAJPWLBRSI-UHFFFAOYSA-N	302.338	0.681	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)N[C@@H](C)CN1CCOCC1	40528149	NPIQXGPVTRRNEL-VIFPVBQESA-N	303.384	0.290	0	40	DCAB	
COCCCNC(=O)c1nc(N2CCOCC2)ncc1Cl	42127471	ZZXGVNUWKXICCH-UHFFFAOYSA-N	314.773	0.733	0	40	DCAB	
NC(=O)C1(CNC(=O)[C@@H]2COc3ccccc3O2)CCOCC1	47930925	OLVLSWHGMXUDQJ-ZDUSSCGKSA-N	320.345	0.225	0	40	DCAB	
O=C(NCCN1CCOCC1)C1CCN(C(=O)C2CC2)CC1	48090301	ODUWPPOPEYLIQO-UHFFFAOYSA-N	309.410	0.083	0	40	DCAB	
COc1cc(OC)cc(C(=O)NCC(=O)Nc2ccn(C)n2)c1	48252658	ZQWICGYVERGFIU-UHFFFAOYSA-N	318.333	0.806	0	40	DCAB	
CCS(=O)(=O)N1CCN(C(=O)c2ccc(C)cc2O)CC1	52152802	ABEFEZRMNBXSJF-UHFFFAOYSA-N	312.391	0.808	0	40	DCAB	
C[C@@H]1CN(Cc2ccccc2NCC(=O)NC(N)=O)C[C@@H](C)O1	55870351	TWKCIENIRPEZQC-VXGBXAGGSA-N	320.393	0.903	0	40	DCAB	
CC(C)(C)NC(=O)NC(=O)CNc1ccc(C(N)=O)c(F)c1	65593030	PQCCRARALSESAE-UHFFFAOYSA-N	310.329	0.961	0	40	DCAB	
CN(Cc1ccco1)C(=O)CN1CCC[C@H]1Cn1cncn1	69617581	UQAYAOWHYOFNGG-ZDUSSCGKSA-N	303.366	0.994	0	40	DCAB	
CCOC[C@H](O)CN1CCN(C(=O)c2cn[nH]c2CC)CC1	72269664	KODDLTOVMDWWJA-GFCCVEGCSA-N	310.398	0.127	0	40	DCAB	
CNCC(=O)N1CCC[C@H]1c1ccnc(Nc2cnccn2)n1	72383017	IOHXDMRAARMGSO-LBPRGKRZSA-N	313.365	0.893	0	40	DCAB	
COc1ccnc(N2CCN(CCN3CC[C@@H](C)C3)CC2)n1	75109091	OVNVWDULKOTHAH-CQSZACIVSA-N	305.426	0.949	0	40	DCAB	
COc1ccccc1[C@H]1C[C@H]1C(=O)N1CCN(CCO)CC1	75604826	GDMAUJYSURMVPL-HUUCEWRRSA-N	304.390	0.935	0	40	DCAB	
CN(C)[C@@H](CNC(=O)NCCS(C)(=O)=O)c1ccco1	76037901	VJOARWXKKICBHQ-JTQLQIEISA-N	303.384	0.226	0	40	DCAB	
CCc1n[nH]c([C@@H]2CN(C(=O)c3ccc[nH]c3=O)CCO2)n1	83830019	ULKHQZWAUOOOIT-JTQLQIEISA-N	303.322	0.269	0	40	DCAB	
CC(=O)N1CCN([C@H]2CN(CCn3cccn3)C[C@@H]2C)CC1	89937286	RXWLVHSKOMDYBK-HOCLYGCPSA-N	305.426	0.368	0	40	DCAB	
CC(C)NC(=O)[C@H]1C[C@@H]2CN(S(=O)(=O)C3CC3)C[C@H]1O2	96083587	PYNQXMWUJJIGIZ-ADEWGFFLSA-N	302.396	0.093	0	40	DCAB	
C=CC(=O)N1CC[C@@H]2O[C@@H](COCCN3CCOCC3)CC[C@@H]21	96186730	GNTQRRSKWWDJAP-PMPSAXMXSA-N	324.421	0.670	0	40	DCAB	
O=C(c1ccnnc1)N1Cc2nccn2C[C@H](Cn2cccn2)C1	96188561	XTJULMXPSHNPIW-ZDUSSCGKSA-N	323.360	0.842	0	40	DCAB	
COCCN1CCO[C@H]2CN(C(=O)c3ccncc3F)C[C@H]21	96246451	ABDPUCPQZOWNNE-KGLIPLIRSA-N	309.341	0.392	0	40	DCAB	
CCN1C(=O)C[C@H](c2cnn(C)c2)C12CCN(CCO)CC2	96261222	UGIOBECWUTUZNI-CQSZACIVSA-N	306.410	0.583	0	40	DCAB	
O=C(c1cnccn1)N1C[C@@H]2OCC(=O)N(c3ccccc3)[C@H]2C1	211722795	PYQAHUFXCKIGDF-GJZGRUSLSA-N	324.340	0.733	0	40	DCAB	
O=C(CN1CCOC[C@@H]1CCc1cnccn1)N1CCCC1	257325437	WSYGSTRCBLDZGW-HNNXBMFYSA-N	304.394	0.732	0	40	DCAB	
Cn1nccc1C(=O)NC[C@H]1CO[C@@H]2CN(C3CCC3)C[C@H]12	306142705	XGXSUANYLYVPPU-NJZAAPMLSA-N	304.394	0.649	0	40	DCAB	
CCOc1ccc(S(=O)(=O)N2CCn3nncc3C2)cn1	516088776	PKMYFRRAPFUHQT-UHFFFAOYSA-N	309.351	0.276	0	40	DCAB	
CNc1ncccc1CN1C[C@H](CC(=O)N2CCCC2)[C@@H](O)C1	585278085	QINKAAJQMIHKHU-GJZGRUSLSA-N	318.421	0.929	0	40	DCAB	
COCCNC(=O)[C@H]1C[C@@H]2[C@@H](CCN2C(=O)C2CC(C)C2)O1	1565548431	CVSOWUYNBJVWCZ-YTPFDHIKSA-N	310.394	0.554	0	40	DCAB	
COCCn1cc2c(n1)[C@H](CNC(=O)[C@@H]1[C@H]3COC[C@H]31)OCC2	1565550070	ONKNIQXMLOWQMV-RFQIPJPRSA-N	321.377	0.152	0	40	DCAB	
CC(C)CN1C[C@@H]2CN(C(=O)Cn3ccccc3=O)C[C@@H]2C1=O	1565553939	NDUJJJMLHPWOHT-KBPBESRZSA-N	317.389	0.421	0	40	DCAB	
O=S(=O)(Nc1nccs1)c1ccc(-n2cnnn2)cc1	181261	WJFMBGMKGIRMGN-UHFFFAOYSA-N	308.348	0.920	0	40	DCAB	
NC(=O)C1CCN(c2nc3ccccn3c(=O)c2C=O)CC1	484994	IMRLJPWEXHEVDF-UHFFFAOYSA-N	300.318	0.209	0	40	DCAB	
CCn1nc(C(=O)O[C@H]2CCOC2=O)c2ccccc2c1=O	2664642	DBTMJCVYRHKXNH-NSHDSACASA-N	302.286	0.889	0	40	DCAB	
CCNC(=O)NC(=O)CSc1nc2ccccc2c(=O)n1C	3518458	LEDRCDWUCHAOGD-UHFFFAOYSA-N	320.374	0.871	0	40	DCAB	
Cc1csc2nc(COC(=O)C3=COCCO3)cc(=O)n12	4871308	IYOHXASNQOTMRM-UHFFFAOYSA-N	308.315	0.996	0	40	DCAB	
C[C@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1F)C(N)=O	6436488	HVAMACRAQYFKGH-ZETCQYMHSA-N	318.326	0.107	0	40	DCAB	
CC(=O)c1cccc(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@H]32)c1	6719401	JRAMKMPCAPOWEP-VXGBXAGGSA-N	310.400	0.749	0	40	DCAB	
Cc1ccc(C(=O)OCC(=O)N2CCC[C@@H](C(N)=O)C2)cc1	7895790	JSIUGCDRMBKGJE-CYBMUJFWSA-N	304.346	0.876	0	40	DCAB	
Cc1cccc(N2CCN([C@@H]3CS(=O)(=O)C[C@@H]3O)CC2)c1C	13727245	PQLDSTHIIRVRQT-CVEARBPZSA-N	324.446	0.583	0	40	DCAB	
O=C(c1ccco1)N1CCN(CC(=O)N2CCOC2=O)CC1	14240681	DVPKBSOTNXFDCD-UHFFFAOYSA-N	307.306	0.016	0	40	DCAB	
CCN1C(=O)C[C@H](N2CCN(c3cc(C)nc(C)n3)CC2)C1=O	15080542	WAUOPYJPQAACKF-ZDUSSCGKSA-N	317.393	0.363	0	40	DCAB	
CNC(=O)NC(=O)[C@H](C)N(C)Cc1ccc2c(c1)OCCO2	16381389	FJLHJQQPFJTVDT-JTQLQIEISA-N	307.350	0.734	0	40	DCAB	
Cc1cc(NC(=O)CN2CCN(C3CCCC3)C(=O)C2)nn1C	19658748	AQXGGMAAOLAALX-UHFFFAOYSA-N	319.409	0.754	0	40	DCAB	
Cc1cc(S(=O)(=O)NCCN2CCOCC2)c(C)s1	20528372	VIICYSKLEJKRMZ-UHFFFAOYSA-N	304.437	0.975	0	40	DCAB	
OCCN1CCN(C2CCN(Cc3ccncc3)CC2)CC1	20534605	QQXUUXNSRGIZDM-UHFFFAOYSA-N	304.438	0.656	0	40	DCAB	
Cc1cc(CN(C)C(=O)Cn2nnc3ccccc3c2=O)no1	25137638	DPUAYCZPTFPCBW-UHFFFAOYSA-N	313.317	0.747	0	40	DCAB	
CN(CC(=O)N[C@H]1CCS(=O)(=O)C1)CC1CCCCC1	29455126	VXDUIPZGAAABTF-ZDUSSCGKSA-N	302.440	0.802	0	40	DCAB	
COCCn1nnnc1CN1CCN(c2ccc(F)cc2)CC1	35311195	XHRGJXCYSJAWBJ-UHFFFAOYSA-N	320.372	0.781	0	40	DCAB	
O=C(CCN1CCSC1=O)N1CCN(c2cnccn2)CC1	44896652	LUAGWQWABQQTRT-UHFFFAOYSA-N	321.406	0.684	0	40	DCAB	
CNCCCNC(=O)C(=O)Nc1c(C)nn(CC(C)C)c1C	44900620	WOIBWCQFBPVPTB-UHFFFAOYSA-N	309.414	0.820	0	40	DCAB	
C[C@@H]1NC(C(=O)NC[C@H]2CCCO2)=NN(c2ccccc2)C1=O	44911194	RHWUTMLTLBCVMS-WCQYABFASA-N	316.361	0.620	0	40	DCAB	
CC(C)OC(=O)CCNC(=O)NCc1nnc2ccccn12	55045663	SIGYVDLSEONXHV-UHFFFAOYSA-N	305.338	0.870	0	40	DCAB	
Cc1ccc(-n2nnc(C(=O)N3CC[C@H](C(N)=O)C3)c2C)cc1	56877347	REMSBIXMZVMTMN-LBPRGKRZSA-N	313.361	0.832	0	40	DCAB	
CC(=O)N1C[C@H]2CN(S(=O)(=O)c3cccs3)C[C@H]2C1	63527635	BTLCQSRUXZRPKR-PHIMTYICSA-N	300.405	0.847	0	40	DCAB	
CCN1CCN(C(=O)NC2CCN(c3ncccn3)CC2)CC1	65415601	VHSDBNNLXMTJPC-UHFFFAOYSA-N	318.425	0.793	0	40	DCAB	
O=C1[C@H]2CCCN2C(=O)N1C[C@@H](O)COCc1ccccc1	65552827	XGUGTMWPAWUBFT-ZIAGYGMSSA-N	304.346	0.991	0	40	DCAB	
CCCN1C[C@H](NC(=O)c2nc3ccccc3c(=O)[nH]2)CC1=O	67446819	DMVMWWRZWYJWAU-SNVBAGLBSA-N	314.345	0.664	0	40	DCAB	
COC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2F)CCO1	69416692	QVEGASYMOSIHIC-LLVKDONJSA-N	317.338	0.697	0	40	DCAB	
CCCCN(C)c1ccc(S(=O)(=O)NCC(=O)OC)cn1	75147130	NVHMZTVUHFSTSO-UHFFFAOYSA-N	315.395	0.769	0	40	DCAB	
C[C@H]1c2cccn2CCN1C(=O)CNC(=O)C1CCOCC1	89941532	XYYWPSDMIFOQII-LBPRGKRZSA-N	305.378	0.934	0	40	DCAB	
O=C(C1CCOCC1)N1C[C@H]2CN(c3cncnc3)C(=O)[C@H]2C1	96053666	POFYQRBEJNNAGM-JSGCOSHPSA-N	316.361	0.324	0	40	DCAB	
COCCn1cc2c(n1)[C@H](CNS(=O)(=O)C1CC1)OCC2	96059718	WUVFYYSDEXMEIS-LBPRGKRZSA-N	315.395	0.225	0	40	DCAB	
CN(C)C(=O)CNC(=O)[C@]1(C)CC(c2ccccc2F)=NO1	96192481	XSZLFZSYOFSECL-HNNXBMFYSA-N	307.325	0.913	0	40	DCAB	
CC(C)CN1C(=O)CO[C@@H]2CN(C(=O)N3CCOCC3)C[C@H]21	96246402	MKLUVNVWDPZUGP-CHWSQXEVSA-N	311.382	0.006	0	40	DCAB	
COc1ccc([C@]2(CS(C)(=O)=O)OC[C@@H](CO)O2)cc1	96531756	JUYRJTSEARQSJY-CHWSQXEVSA-N	302.348	0.300	0	40	DCAB	
O=c1c(NCC2CC2)c(N2CCN(c3ccccn3)CC2)c1=O	101709140	PSXZWXRNPYIKDH-UHFFFAOYSA-N	312.373	0.826	0	40	DCAB	
O=C(O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@](CO)(O4)[C@@H]3C2=O)cc1	169687017	QEFAKEKZWPNTQW-YWDSYVAPSA-N	315.281	0.190	0	40	DCAB	
O=C(CCn1cnc2ccccc2c1=O)N1CC(n2ccnn2)C1	225692704	GRUZJKMKINVYBZ-UHFFFAOYSA-N	324.344	0.462	0	40	DCAB	
FC(F)(F)c1nnc2n1CCN(c1ncnc3nc[nH]c13)C2	265814325	MMXNMKCFJSSBKA-UHFFFAOYSA-N	310.243	0.983	0	40	DCAB	
CCN(Cc1cn(C)nn1)C(=O)[C@@H]1COCCN1CC(F)F	329536186	ZZCKTYJBYPMLSE-NSHDSACASA-N	317.340	0.130	0	40	DCAB	
COc1nc(CNC(=O)[C@H](C)Oc2ccccc2)nc(OC)n1	575604310	WGSDLZKYFGLWQQ-JTQLQIEISA-N	318.333	0.973	0	40	DCAB	
O=C(N=c1nc(CC2CC2)[nH]s1)[C@H]1CCc2nncn2C1	585114242	ONFACRWSRXZFHY-VIFPVBQESA-N	304.379	0.705	0	40	DCAB	
CN1C(=O)C[C@@H](CN=c2ncnc3[nH][nH]cc2-3)[C@@H]1c1ccncc1	1553745257	LVBNVIHKDBUADX-FZMZJTMJSA-N	323.360	0.753	0	40	DCAB	
O=S(=O)(c1ccccc1)N1CCN(Cc2ncon2)CC1	1849119807	ONKGSDHPXUVESN-UHFFFAOYSA-N	308.363	0.576	0	40	DCAB	
CCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC	40768	BKTBUTFCNYKTFT-UHFFFAOYSA-N	312.351	0.098	0	40	DCAB	
COC(=O)[C@H]1CC(=O)NN(C(=O)CSc2ccccn2)C1	1393318	IOJRVHOPKFVGKM-VIFPVBQESA-N	309.347	0.226	0	40	DCAB	
O=C(Cn1cnnn1)NN1C(=O)c2cccc3cccc(c23)C1=O	6638648	KKJVSTNVWUMMAG-UHFFFAOYSA-N	322.284	0.154	0	40	DCAB	
C[C@H](OC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1)C(N)=O	10241678	JFQLSVCPVPIQSP-LURJTMIESA-N	305.739	0.774	0	40	DCAB	
CCCn1nnnc1COC(=O)[C@H](C)NC(=O)c1ccccc1	11420915	MXCAGKLXHHUUDD-NSHDSACASA-N	317.349	0.945	0	40	DCAB	
Cc1ccc(S(=O)(=O)N(C)Cc2nc(N)nc(N)n2)cc1	15551458	ZRXPBTHRGQSOEA-UHFFFAOYSA-N	308.367	0.165	0	40	DCAB	
CCn1cc(S(=O)(=O)N2CCC3(CC2)CNC(=O)C3)cn1	19525021	AFPBSHINSHMRQK-UHFFFAOYSA-N	312.395	0.194	0	40	DCAB	
CCn1cc(S(=O)(=O)N2CCC[C@]3(CC=CNC3=O)C2)cn1	19525056	IMNHIIRKJSZGIU-CQSZACIVSA-N	324.406	0.708	0	40	DCAB	
COCCC(=O)N1Cc2cn(C)nc2[C@@H](C(=O)NC2CC2)C1	19701449	HTDUXFJISNQGKS-LBPRGKRZSA-N	306.366	0.161	0	40	DCAB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1	36054874	PGOINVFOBJNDNI-UHFFFAOYSA-N	312.391	0.799	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)NCCOc1ccc(F)cc1	38488386	WTZZSTQFACNFRH-UHFFFAOYSA-N	321.308	0.248	0	40	DCAB	
CCn1cnnc1CNC(=O)NC[C@@H](O)c1ccc(OC)cc1	41451642	SKSXSKVCNXUXQK-CYBMUJFWSA-N	319.365	0.839	0	40	DCAB	
CCN(C[C@@H]1CCOC1)C(=O)[C@H]1CCCCN1S(C)(=O)=O	48263387	QVPWBVMPJQPYDS-QWHCGFSZSA-N	318.439	0.686	0	40	DCAB	
O=C(c1ccccn1)N1CCC[C@@H](C(=O)N2CCOCC2)C1	48333373	NTDSWMPRLBTYIF-CYBMUJFWSA-N	303.362	0.793	0	40	DCAB	
O=C1CSc2ccc(C(=O)N3CCCS3(=O)=O)cc2N1	48762693	HNJGVKZMZVUAFY-UHFFFAOYSA-N	312.372	0.907	0	40	DCAB	
O=C(CC1CCCCC1)NCCS(=O)(=O)N1CCOCC1	51986645	XLCSGHPSXAFLKC-UHFFFAOYSA-N	318.439	0.735	0	40	DCAB	
NS(=O)(=O)c1ccc(NC(=O)COc2ncccn2)cc1	56906900	QBZRJPJDTGSCIJ-UHFFFAOYSA-N	308.319	0.142	0	40	DCAB	
CCO[C@H]1CCCN(C(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)C1	65459392	RDPUIYGLXSLXHD-LRDDRELGSA-N	323.393	0.734	0	40	DCAB	
C[C@@H](CN1CCOCC1)NC[C@@H](O)c1ccc2c(c1)OCO2	69161055	WDLJDQFEIVQJCA-GXTWGEPZSA-N	308.378	0.759	0	40	DCAB	
CCNC(=O)CN(CC)S(=O)(=O)c1ccc2c(c1)CCO2	69608924	OFQUCWKSWCLSCT-UHFFFAOYSA-N	312.391	0.768	0	40	DCAB	
O=S(=O)(CCN[C@@H]1CCc2ncnn2C1)c1ccccc1	69745041	CPWBRFLQKJHUMI-GFCCVEGCSA-N	306.391	0.656	0	40	DCAB	
O=C(NCc1ccco1)C(=O)NC[C@@H](O)Cc1ccccc1	70958779	JGGSGWCBENOFHT-ZDUSSCGKSA-N	302.330	0.616	0	40	DCAB	
CCO[C@@H](C(=O)NC1CCN(CC(N)=O)CC1)c1ccccc1	71827302	GRQJDTHCRPSCQX-MRXNPFEDSA-N	319.405	0.830	0	40	DCAB	
O=C1NC(=O)C2(CCN(C(=O)CCc3ccccn3)CC2)N1	71841940	CUTRPBBXTKMJFV-UHFFFAOYSA-N	302.334	0.215	0	40	DCAB	
CC(=O)N1CCC(CN2CCN(Cc3nccn3C)CC2)CC1	71879124	SYZHAVXCHUDUKF-UHFFFAOYSA-N	319.453	0.796	0	40	DCAB	
CN1C(=O)CO[C@@H](C(=O)N2CCOCC2)[C@H]1c1ccccc1F	72241577	MWJRLVYOBWWDME-HUUCEWRRSA-N	322.336	0.583	0	40	DCAB	
CC[C@H](C(=O)NCCOC)n1cc(-c2nc(C)no2)ccc1=O	75165638	CMEQGUXCJOZBLB-GFCCVEGCSA-N	320.349	0.920	0	40	DCAB	
CN1C[C@H]2CN(Cc3ccc(S(C)(=O)=O)cc3)CCN2C1=O	77266817	JOSVVPIQEQFHOM-ZDUSSCGKSA-N	323.418	0.642	0	40	DCAB	biogenic,in-vitro
Cc1cc(C)c(CNC(=O)[C@H]2CC(=O)N(C(C)C)C2)c(=O)[nH]1	89568534	REMZCOAKMZZQES-LBPRGKRZSA-N	305.378	0.865	0	40	DCAB	
C[C@H](NC(=O)[C@H]1CN(C)CCO1)c1cn(-c2ccccc2)nn1	89913490	KZVOYXSUSWGJKL-SWLSCSKDSA-N	315.377	0.775	0	40	DCAB	
COCCN1CCOC[C@@]2(C1)CN(C(=O)CC1CC1)CCO2	96229398	SWOJOMQXZHZSMA-MRXNPFEDSA-N	312.410	0.363	0	40	DCAB	
CC(C)C[C@H](C(=O)NCC[S@@](C)=O)N1CCCCC1=O	96461583	RTGIDBSQHQEXHG-ODXCJYRJSA-N	302.440	0.908	0	40	DCAB	
CS(=O)(=O)C[C@]1(c2ccc(Cl)cc2)OC[C@@H](CO)O1	96531665	ZNKQTLXRUNAXIA-NEPJUHHUSA-N	306.767	0.945	0	40	DCAB	
O=C(CN1CCn2ccnc2C1)NCCOc1ccccc1	97201595	DGCJBBSFGANERW-UHFFFAOYSA-N	300.362	0.894	0	40	DCAB	
NS(=O)(=O)c1ccc(CC(=O)N2C[C@H]3CC[C@H]2C3)s1	108628867	PEHCJSHIKFGILA-IUCAKERBSA-N	300.405	0.949	0	40	DCAB	
CC(C)NS(=O)(=O)c1cc(C(=O)O)ccc1NCCO	217416578	DONUUWAPDNDXEF-UHFFFAOYSA-N	302.352	0.476	0	40	DCAB	
C[C@@H]1CCC(=O)C[C@@H](SC[C@@H](O)C(=O)O)CCC(=O)O1	229760442	OGTDCWCKOKLYSK-DVVUODLYSA-N	304.364	0.999	0	40	DCAB	biogenic,in-vitro
Cc1cc(CN2Cc3ncn(C)c3[C@H](C(=O)N(C)C)C2)no1	248016267	QKEBEAKNOPSWJG-GFCCVEGCSA-N	303.366	0.904	0	40	DCAB	
COC1(CNC(=O)CN2C(=O)CCC2=O)CCSCC1	252538087	MQIQCAGUJHWWLO-UHFFFAOYSA-N	300.380	0.164	0	40	DCAB	
Cc1nc2ccccn2c1CC(=O)N1CC[C@](O)(CN(C)C)C1	257238158	HJVDNVHLZVKUCR-KRWDZBQOSA-N	316.405	0.710	0	40	DCAB	
Cc1ncc(C(=O)N2CC[C@H](O)[C@@H](N3CCOCC3)CC2)cn1	257294358	QTTCDWMEXAFCKU-GJZGRUSLSA-N	320.393	0.083	0	40	DCAB	
CCn1cc(C(=O)N[C@@H]2CCC[C@@H](n3ccnc3)[C@@H]2O)cn1	257313564	UTEVWQHIBXDNSQ-MGPQQGTHSA-N	303.366	0.984	0	40	DCAB	
O=C(N[C@H]1CCCC[C@H]1n1cc(CO)nn1)c1ncccc1O	530359847	WVSRGGHAULEVGS-NWDGAFQWSA-N	317.349	0.785	0	40	DCAB	
CC[C@@H]1CN(C(=O)c2ncc(OC)cn2)C[C@@H]1N1CCOCC1	556393096	CDGUFNVBGPDBEW-OCCSQVGLSA-N	320.393	0.668	0	40	DCAB	
CN1C[C@@H]2COCCN2C2(C1)CN(C(=O)c1ccccc1)C2	604381126	DOBBJZRZOKIPFS-OAHLLOKOSA-N	301.390	0.527	0	40	DCAB	biogenic,in-vitro
Cc1ncnc(N2CCO[C@H](C(=O)N3CCSCC3)C2)c1C	1888834970	AIBDKFGQEXDGFI-ZDUSSCGKSA-N	322.434	0.874	0	40	DCAB	
COc1cc(N2CCN(CC(=O)NC(C)(C)C)CC2=O)ccn1	1888906377	ZEQLZSWOIKAKCP-UHFFFAOYSA-N	320.393	0.654	0	40	DCAB	
CCN=c1ccnc(N2CCN(c3nccc(OC)n3)CC2)[nH]1	1889101111	NGNHMOIGDGQJCJ-UHFFFAOYSA-N	315.381	0.456	0	40	DCAB	
CCc1cc(C(=O)N2CC[C@@H]3OCC(=O)N(C)C[C@H]3C2)no1	2037984641	ICTUDKDWEUMSHQ-GWCFXTLKSA-N	307.350	0.556	0	40	DCAB	
CC(C)N1C[C@]2(CCN(C(=O)C3CCOCC3)C2)COCC1=O	2037985013	UVQBORJEJWKECH-QGZVFWFLSA-N	324.421	0.899	0	40	DCAB	
O=C(C[C@@H](NCc1cccnc1)C(=O)O)NCc1cccnc1	352271	NSTBOEZGXFWMKG-CQSZACIVSA-N	314.345	0.726	0	40	DCAB	
Cc1cc(S(=O)(=O)N[C@H](C(N)=O)C(C)C)cnc1Cl	78771668	GCHSCFRSYAKUBW-VIFPVBQESA-N	305.787	0.832	0	40	DCAB	
CC(=O)OC[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21	4011501	PHWOTSJWWWEKMS-ZIQFBCGOSA-N	302.323	0.946	0	40	DCAB	
NS(=O)(=O)c1ccc(CCNC(=O)[C@H]2CCCOC2)cc1	54769604	QULPVKYEHJXCCG-LBPRGKRZSA-N	312.391	0.419	0	40	DCAB	
Cn1ccs/c1=N\C(=O)Cn1c(=O)cnc2ccccc21	24008146	CSLGOXJHEDLNIC-PEZBUJJGSA-N	300.343	0.924	0	40	DCAB	
CNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]2CCO[C@H]12	108527574	JMROLDAZULEEAJ-BFHYXJOUSA-N	324.402	0.519	0	40	DCAB	
CN(CCOc1ccc(Br)cc1)S(N)(=O)=O	44907568	DZTRVARXSMJVII-UHFFFAOYSA-N	309.185	0.963	0	40	DCAB	
COC[C@@H](C)NC(=O)C1=NN(c2ccc(F)cc2)[C@H](C(N)=O)C1	44908105	CNVVMRYXAXOXEK-RNCFNFMXSA-N	322.340	0.397	0	40	DCAB	
COc1cccc(CCNC(=O)N[C@@H]2CCS(=O)(=O)C2)c1	44945852	ZZAZTRMYCNCQKK-GFCCVEGCSA-N	312.391	0.724	0	40	DCAB	
O=S(=O)(c1cccc(F)c1)N1CCN(CCCO)CC1	48234686	IUVIDLRPKHXQPC-UHFFFAOYSA-N	302.371	0.514	0	40	DCAB	
CCN1C(=O)CO[C@@H]2CN(Cc3ccc4c(c3)OCO4)C[C@@H]21	107252816	MHRMXXJUDYAJJK-SWLSCSKDSA-N	304.346	0.847	0	40	DCAB	
CCCc1nc(CN2CCC[C@H]([C@@]3(C)NC(=O)NC3=O)C2)no1	72300772	MNNRTRZWZZYFDQ-ZUZCIYMTSA-N	321.381	0.832	0	40	DCAB	
Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1CC(C)C	5251868	PGWFHZLHBRBOBS-UHFFFAOYSA-N	303.366	0.959	0	40	DCAB	
Cc1ccnc(NC[C@@H]2CCN(CC(=O)N3CCNC3=O)C2)c1	65459409	FMNLUTXMQOBPMK-ZDUSSCGKSA-N	317.393	0.676	0	40	DCAB	
COC[C@@H](C)N(C)C(=O)CCn1[nH]c(=O)c2ccccc2c1=O	65433577	SMSMRTUCARTXIQ-LLVKDONJSA-N	319.361	0.573	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)NC[C@H]1CCOC1	65586890	QEKOYGPHBWSDPR-NEPJUHHUSA-N	319.427	0.136	0	40	DCAB	
COc1ccc(C(=O)N[C@@H](CO)c2n[nH]c(=S)n2C)cc1	4520752	NUZMHOQWCMWXFJ-JTQLQIEISA-N	308.363	0.950	0	40	DCAB	
O=C(CNC(=O)c1cnccn1)NCc1c(F)cccc1F	96223761	BCZVHRDEQPEUEB-UHFFFAOYSA-N	306.272	0.801	0	40	DCAB	
COc1ccc([C@]2(C)NC(=O)N(CC(=O)N(C)C)C2=O)cc1	7986949	RJUIJMNPTGIXJH-HNNXBMFYSA-N	305.334	0.550	0	40	DCAB	
C[C@H]1c2ccsc2CCN1CCS(=O)(=O)CCC(N)=O	16420631	PVJNSVZPQGBSMO-JTQLQIEISA-N	316.448	0.957	0	40	DCAB	
O=C(Cn1ccc(=O)[nH]c1=O)NCC12CC3CC(CC(C3)C1)C2	17062485	MZJLPENEDYUMOH-UHFFFAOYSA-N	317.389	0.869	0	40	DCAB	
C[C@H](c1nc(C2CC2)no1)N1CCN(CCn2cncn2)CC1	69438058	PXHYWYYTHWFKOZ-GFCCVEGCSA-N	317.397	0.917	0	40	DCAB	
Cc1noc(C2CCN(Cc3cc(=O)n(C)c(=O)n3C)CC2)n1	71817163	YCQISYMFXXSLOY-UHFFFAOYSA-N	319.365	0.155	0	40	DCAB	
CS(=O)(=O)Cc1cccc(C(=O)N2CCC[C@@H](C(N)=O)C2)c1	69619112	WEINSYCRWQGLCB-CYBMUJFWSA-N	324.402	0.569	0	40	DCAB	
c1nc2c(c(N3CCN(c4ccc5nncn5n4)CC3)n1)CCC2	71859481	ZOJJYASVMZTRPQ-UHFFFAOYSA-N	322.376	0.730	0	40	DCAB	
O=C(N[C@@H]1CCCNC1=O)c1ccc(-c2ccco2)[nH]c1=O	75126149	XIVYPVRQCAVLGJ-LLVKDONJSA-N	301.302	0.643	0	40	DCAB	
CC(=O)N[C@@H]1CCCN(C(=O)NCc2ccnc(N(C)C)c2)C1	89954658	GYRJFXQRKXDVCO-CQSZACIVSA-N	319.409	0.958	0	40	DCAB	
C[C@H](Cn1cccn1)NC(=O)N1CCC[C@@H](c2nncn2C)C1	89904350	UTWSKGHKTOJRFQ-CHWSQXEVSA-N	317.397	0.989	0	40	DCAB	
C[C@@H]1CN(C)CCN1C(=O)Cn1nnc(-c2ccccc2)n1	89938124	ATYJBQVVKALYJL-GFCCVEGCSA-N	300.366	0.503	0	40	DCAB	
O=C(C1CC1)N1C[C@@H]2OCC(=O)N(Cc3cccnc3)[C@@H]2C1	67897483	DZISMEFODFGNKW-KGLIPLIRSA-N	301.346	0.430	0	40	DCAB	biogenic,in-vitro
CCn1cc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c(C(N)=O)n1	36611034	ZFIUTISUNPNCGM-BDAKNGLRSA-N	308.338	0.831	0	40	DCAB	
Nc1nc(N2CCN(C(=O)c3ccco3)CC2)c2nc[nH]c2n1	31818245	PMGWVRZIVVDKBS-UHFFFAOYSA-N	313.321	0.491	0	40	DCAB	
COc1ccc(NC(=O)C(=O)NCC2(O)CCOCC2)cc1	70638996	DEJQIFKEIXWFJV-UHFFFAOYSA-N	308.334	0.291	0	40	DCAB	
CCCNC(=O)CSc1nnc([C@@H]2CCS(=O)(=O)C2)o1	32777763	CYAWEPIHKGMBNU-MRVPVSSYSA-N	319.408	0.590	0	40	DCAB	
CCc1nc([C@H]2CCCN2CC(=O)NC[C@@H]2CCOC2)no1	72279378	IMGKBNONUKOWBC-NWDGAFQWSA-N	308.382	0.922	0	40	DCAB	
COc1ncccc1OCC(=O)N1CCC[C@H](NC(C)=O)C1	330926655	XFJXNYQCRGUYGT-LBPRGKRZSA-N	307.350	0.596	0	40	DCAB	
Cc1cnc(C(=O)N2CC[C@@]3(C[C@@H](n4cnnc4)CO3)C2)cn1	96219716	DMZSXIGNQUMDTK-IUODEOHRSA-N	314.349	0.623	0	40	DCAB	
Cc1nn(C)c(=O)c(C(=O)NCc2ccc(C(=O)O)o2)c1C	237798074	WALBWEXTRNEDQV-UHFFFAOYSA-N	305.290	0.618	0	40	DCAB	
CN(C)[C@@H]1CCN(S(=O)(=O)C2CC2)[C@H]1Cc1cnn(C)c1	96200932	CWIWHLIBJLBFOM-KGLIPLIRSA-N	312.439	0.459	0	40	DCAB	
CCS(=O)(=O)N1C[C@H]2C(=O)N(c3cncnc3)CC[C@H]2C1	96082078	UETPRERGIBCUPW-CMPLNLGQSA-N	310.379	0.111	0	40	DCAB	
CC(C)N(C)Cc1nnc2n1CCN(Cc1cnn(C)c1)CC2	96058949	XPWBTEZOGMBQTE-UHFFFAOYSA-N	317.441	0.910	0	40	DCAB	
O=C(c1ccoc1)N1C[C@@H]2OCCN(CCN3CCCC3)[C@@H]2C1	96054382	ZWQHKZKCQYGRGF-CVEARBPZSA-N	319.405	0.901	0	40	DCAB	
Cc1n[nH]c(C)c1NC(=O)CN1CCS(=O)(=O)[C@H](C)[C@H]1C	246576916	ARVMZPBBBBDZME-GHMZBOCLSA-N	314.411	0.472	0	40	DCAB	
COC(=O)CCCN(C)S(=O)(=O)N1C[C@@H](C)O[C@H](C)C1	51768906	WUYYZFJVQRQFKG-GHMZBOCLSA-N	308.400	0.225	0	40	DCAB	
Cn1cnc(C(=O)N[C@@H]2CCCC[C@@H](N3CCCC3)[C@@H]2O)c1	257297073	RFRMTPXBGKSTQE-BPLDGKMQSA-N	306.410	0.918	0	40	DCAB	
COC(=O)c1cc(S(=O)(=O)N(C)c2cnccn2)c(C)o1	252488346	IPTLVUYHMVLQMR-UHFFFAOYSA-N	311.319	0.990	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@]1(CO)C(=O)O	252516692	VYCNPKJXECXNEO-WZRBSPASSA-N	302.323	0.790	0	40	DCAB	
Cc1c[nH]c([C@H]2COCCN2S(=O)(=O)N2CCCC2)n1	257331016	XRAGUYXWRAACKS-LLVKDONJSA-N	300.384	0.432	0	40	DCAB	
O=S(=O)(c1cccs1)N1C[C@@H](O)[C@H](N2CCCC2)C1	257318238	VNBBFRJQVKMFKX-GHMZBOCLSA-N	302.421	0.578	0	40	DCAB	
O=C(O)[C@H]1CS(=O)(=O)CCN1C(=O)c1ccc2c(c1)CCC2	643431529	NNYGNDUGBLBFBL-CYBMUJFWSA-N	323.370	0.499	0	40	DCAB	
CN([C@@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1	575426192	OFVHZSLEBHFPLA-LBPRGKRZSA-N	303.405	0.884	0	40	DCAB	
CCc1nnc(NC(=S)N[C@H]2C=CS(=O)(=O)C2)s1	575420816	DYKWYWPUNNNERU-LURJTMIESA-N	304.422	0.698	0	40	DCAB	
CN(CC(=O)NCc1ccc2c(c1)OCO2)Cc1cnn(C)c1	32539582	ZZMDKHXLKXKBCI-UHFFFAOYSA-N	316.361	0.897	0	40	DCAB	
Cc1nn(C)c(Cl)c1C(=O)NCCCNS(C)(=O)=O	44706745	BKOQVMJXZOTTRF-UHFFFAOYSA-N	308.791	0.051	0	40	DCAB	
COC(=O)C[C@H](C)NC(=O)Cn1ncc(=O)c2ccccc21	72966279	JSMJGUPRSHDAMW-JTQLQIEISA-N	303.318	0.464	0	40	DCAB	
CCN(CC)C(=O)Cn1c(=O)n(CCOC)c2ncccc21	12222110	OSEOORAHZNYDEU-UHFFFAOYSA-N	306.366	0.713	0	40	DCAB	
COc1cc(NC(=O)[C@@H]2CCCS2(=O)=O)ccc1C(=O)O	568246654	UOZDQZQZOUBBIC-NSHDSACASA-N	313.331	0.909	0	40	DCAB	
N=C(N)SCc1cccc(S(=O)(=O)N2CCOCC2)c1	7715643	BIWLYHUIKMHNGP-UHFFFAOYSA-N	315.420	0.834	0	40	DCAB	
O=C(COc1ccc(F)cc1)NC1CN(c2cnccn2)C1	1888857001	LEYJKGDJKJWBLK-UHFFFAOYSA-N	302.309	1.000	0	40	DCAB	
O=C1COc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2N1	24996190	QQFHRPAAPMWDDX-UHFFFAOYSA-N	318.329	0.997	0	40	DCAB	
COCCN1CCC2(C1)CN(C(=O)c1ncc(OC)cn1)C2	1434846683	SREADFIJAQZXDB-UHFFFAOYSA-N	306.366	0.280	0	40	DCAB	
Cn1cnc(C(=O)N2CC[C@]3(C[C@H]3C(=O)NC3CCC3)C2)n1	1565550219	UVMRIOAQHISEKQ-NHYWBVRUSA-N	303.366	0.336	0	40	DCAB	
Cc1nnc(SCC(=O)Nc2cccc(F)c2)n(N)c1=O	4337918	WDYWZHQBOFCELO-UHFFFAOYSA-N	309.326	0.530	0	40	DCAB	
CCN1CCN(CC(=O)Nc2ccc(OC)cc2)C(=O)C1=O	4326314	LLPBCKCKMZSANX-UHFFFAOYSA-N	305.334	0.324	0	40	DCAB	
C[C@@]12C[C@H](c3ccccc3O1)[C@H](C(=O)N1CCOCC1)C(=O)N2	100622028	DZOGEVYEXFQKMC-IFIJOSMWSA-N	316.357	0.874	0	40	DCAB	
O=C(CN1CCSC1=O)NCc1cccnc1-n1cncn1	40535667	QEQXFGJCYVEBLS-UHFFFAOYSA-N	318.362	0.447	0	40	DCAB	
NC(=O)C1CCN(CC(=O)N2CCO[C@@H]3CCCC[C@H]32)CC1	51186150	LSHFXNLYGJTDIL-ZIAGYGMSSA-N	309.410	0.354	0	40	DCAB	
C[C@@H]1CO[C@@](C)(CC(=O)NN2C(=O)c3ccccc3C2=O)O1	337628	MIPRTAJFKGCCIE-RFAUZJTJSA-N	304.302	0.855	0	40	DCAB	
CC1(C)NC(=O)N(CC(=O)NCCc2ccc(F)cc2)C1=O	4516691	XJMAFNXBFBFAHU-UHFFFAOYSA-N	307.325	0.815	0	40	DCAB	
CCNC(=O)c1cc(S(=O)(=O)N(C)CC(=O)O)cs1	6681667	MUCWMJKWKGJMEL-UHFFFAOYSA-N	306.365	0.203	0	40	DCAB	
Cc1nn(C)cc1C(=O)NCCc1nc(-c2ccncc2)n[nH]1	12115838	CLTRZIJXUBXEAH-UHFFFAOYSA-N	311.349	0.881	0	40	DCAB	
COCCNC(=O)CN1C(=O)N2CCCN=C2c2ccccc21	12142789	GFFAOMFYZKFHOA-UHFFFAOYSA-N	316.361	0.842	0	40	DCAB	
CCn1nnc2c(=O)n(CC(=O)Nc3ccccc3F)cnc21	13531387	URYAJMYCFBTBEL-UHFFFAOYSA-N	316.296	0.786	0	40	DCAB	
CCS(=O)(=O)N1CCc2cc(C(=O)NCCOC)ccc21	13610121	XRXBQFKIVXCTFK-UHFFFAOYSA-N	312.391	0.775	0	40	DCAB	
COC(CN(CC(OC)OC)c1ncnc2[nH]cnc12)OC	17064657	HNBSQRUYEQONCD-UHFFFAOYSA-N	311.342	0.397	0	40	DCAB	
COc1ccc(Cl)cc1NC(=O)C[C@H](NCCN)C(=O)O	19370539	SIIANGMGBWKGSW-JTQLQIEISA-N	315.757	0.679	0	40	DCAB	
CC[C@@H]1CN(C(=O)c2ccc(S(=O)(=O)NC)cc2)CCO1	30762953	ZGMJGZXAVBUFKU-GFCCVEGCSA-N	312.391	0.846	0	40	DCAB	
O=C(O)CN1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	35126686	JUCLVRYWQITOSK-UHFFFAOYSA-N	324.811	0.792	0	40	DCAB	
C[C@H](C(=O)NCc1ccnc(-n2cccn2)c1)S(C)(=O)=O	40540837	CGEBRGFZUQKYTF-SNVBAGLBSA-N	308.363	0.317	0	40	DCAB	
O=C(CC[C@H]1NC(=O)NC1=O)NC[C@H]1COc2ccccc2C1	41997847	OMXWUMYFZLSYIQ-CMPLNLGQSA-N	317.345	0.342	0	40	DCAB	
CN(Cc1cccnc1)C(=O)CN1C(=O)N[C@@](C)(C2CC2)C1=O	44515388	QALUTJICXSPXFZ-INIZCTEOSA-N	316.361	0.761	0	40	DCAB	
O=C(NC[C@H]([C@@H]1CCOC1)N1CCOCC1)c1ccccn1	44911476	WFXUIMCVQWSSBG-UKRRQHHQSA-N	305.378	0.549	0	40	DCAB	
C[C@H](C(=O)NC1CC1)S(=O)(=O)Cc1noc(C(C)(C)C)n1	44938706	YVUQYWRVVQHTMZ-MRVPVSSYSA-N	315.395	0.949	0	40	DCAB	
CN1CCC[C@@](O)(CN2CCN(Cc3ccncc3)CC2)C1	46087378	SPXVTAGGCOSJKP-KRWDZBQOSA-N	304.438	0.656	0	40	DCAB	
O=C(Nc1nncs1)N[C@H]1CCCc2c1cnn2CCO	47125429	VOSQHFCOWXDBPN-VIFPVBQESA-N	308.367	0.926	0	40	DCAB	
O=c1c2ccccc2nnn1CN1CCN(c2ncccn2)CC1	57395144	SWBWNAMMIFBMPE-UHFFFAOYSA-N	323.360	0.361	0	40	DCAB	
O=C1NC2(CCOCC2)C(=O)N1C[C@H](O)c1cccc(F)c1	69167901	QQDPKJHWKJBAMS-LBPRGKRZSA-N	308.309	0.960	0	40	DCAB	
O=C(NCCCNS(=O)(=O)N1CCCC1)c1ccccc1	69705920	BQQCVUQGDVEITG-UHFFFAOYSA-N	311.407	0.737	0	40	DCAB	
CCN(CC)[C@H](C)CNC(=O)COc1ccc(CC(N)=O)cc1	69743272	OTOXWTLOBNWFEL-CYBMUJFWSA-N	321.421	0.940	0	40	DCAB	
Cc1cc(C(=O)NC[C@H](Cc2ccc(F)cc2)C(N)=O)[nH]n1	71841511	CTHBDJBJYFXSGT-NSHDSACASA-N	304.325	0.931	0	40	DCAB	
O=C(CCCn1cncn1)N1CCC[C@H](N2CCNC2=O)C1	71841670	DHHSCYGVRXXYMH-LBPRGKRZSA-N	306.370	0.075	0	40	DCAB	
Cc1nn(C)cc1C(=O)N1CCN(C2=NC[C@H](C)S2)CC1	73117962	AZPOWPRKGMJGHF-JTQLQIEISA-N	307.423	0.978	0	40	DCAB	
CN1[C@H](Cn2cccn2)C[C@@H]2CN(C(=O)[C@@H]3CCCO3)CC[C@@H]21	96185683	PFTYMSKWFCUJHT-UGUYLWEFSA-N	318.421	0.983	0	40	DCAB	
Cn1cc(CN2CCO[C@@H]3CN(C4CCOCC4)C[C@@H]3C2)cn1	96220711	YCFVIEOKKZOYRG-DOTOQJQBSA-N	320.437	0.732	0	40	DCAB	
CCOC(=O)C(=CN/C(=C\C(N)=O)SC)C(=O)OCC	104804041	CGQLPLXKHDEUNB-UXBLZVDNSA-N	302.352	0.276	0	40	DCAB	
O=C(Cn1cccn1)N1CC[C@H](O)[C@@H](Oc2cccnc2)CC1	257205012	AXFMPIVPWYOUHX-GJZGRUSLSA-N	316.361	0.709	0	40	DCAB	
Cc1cn([C@H]2CCN(Cc3c[nH]cn3)C[C@]2(C)O)c(O)nc1=O	257231809	GIHDGLFOSIEOAB-WFASDCNBSA-N	319.365	0.178	0	40	DCAB	
O=C1CO[C@H]2CCN(C(=O)c3ccc4[nH]cnc4c3)C[C@@H]2N1	257233661	GQDWHYHQQQDOQE-STQMWFEESA-N	300.318	0.292	0	40	DCAB	
CN1CCN(C(=O)c2ccc(F)c(Cl)c2)C[C@@H](C(N)=O)C1	257284566	PDEWBWHXSNDDPD-JTQLQIEISA-N	313.760	0.968	0	40	DCAB	
CO[C@@H]1CC[C@@H](N(C)C(=O)c2ccnc(NC(C)=O)c2)[C@H]1O	257286747	PMWLEKURGMAYEK-YRGRVCCFSA-N	307.350	0.650	0	40	DCAB	
Cn1cc(C(=O)N[C@]2(CO)COc3ccccc3C2)ccc1=O	529824281	YJYJMGLOENBDTK-QGZVFWFLSA-N	314.341	0.481	0	40	DCAB	
O=C(Cc1ccn(-c2ccccc2)n1)N1CCCn2nnnc21	567235945	MAMLRZDYUCYWHO-UHFFFAOYSA-N	309.333	0.838	0	40	DCAB	
Cc1noc(C)c1C(=O)N1C[C@H](C(=O)N(C)C)[C@@H]2OCC[C@@H]21	585109045	PYCPADXAZKUJSA-GVXVVHGQSA-N	307.350	0.609	0	40	DCAB	
O=C([C@@H]1[C@H]2COC[C@H]21)N1C[C@H]2CN(c3cccnc3)C(=O)[C@H]2C1	1565545279	CNNJNGDKICRCMM-HWKXDMQWSA-N	313.357	0.395	0	40	DCAB	
COC(=O)[C@H]1C[C@H](N(CCCCO)C(=O)OC(C)(C)C)CN1	1857793429	HEPGVMMCYOHJTH-NWDGAFQWSA-N	316.398	0.900	0	40	DCAB	
CCN=c1nc(N2CCN(c3ncncc3F)CC2)cc[nH]1	1889085888	DLTBIFQXHKLHFZ-UHFFFAOYSA-N	303.345	0.586	0	40	DCAB	
CC(C)CCNC(=O)CN1C(=O)c2ccccc2S1(=O)=O	2457899	HPGCJDHBVSXILB-UHFFFAOYSA-N	310.375	0.993	0	40	DCAB	
Cc1cc(=O)oc2cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)ccc12	15206219	CQKHENXHLAUMBH-JKNOJPNLSA-N	322.313	0.308	0	40	DCAB	in-vitro
Cc1ccc(C(=O)O)cc1N1C(=O)C[C@H](N2CCOCC2)C1=O	19767006	XLYBVXUPPJUGPY-ZDUSSCGKSA-N	318.329	0.657	0	40	DCAB	
COc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1	19807967	COSLKXSCJZCZIH-UHFFFAOYSA-N	314.407	0.696	0	40	DCAB	
CN1CCN(c2ccc(NC(=O)c3ccc(O)nn3)cn2)CC1	22702065	LOQRUAPOZQMTSW-UHFFFAOYSA-N	314.349	0.581	0	40	DCAB	
COc1ccccc1C(=O)NC1CCN(S(C)(=O)=O)CC1	36391131	ZSXPKFHWWIICPJ-UHFFFAOYSA-N	312.391	0.849	0	40	DCAB	
O=C(O)[C@@H]1[C@H]2C=C[C@]3(CN(CCCn4ccnc4)C(=O)[C@H]13)O2	45202186	HNARYFHSHQGQAZ-MCYUEQNJSA-N	303.318	0.140	0	40	DCAB	
CS(=O)(=O)N[C@H]1CCCN(C(=O)NCc2ccoc2)C1	48308699	OEVOPWORFBSCPF-NSHDSACASA-N	301.368	0.503	0	40	DCAB	
CS(=O)(=O)NC[C@H]1CCCN(c2ncnc3[nH]ncc23)C1	48325411	WSTQTLBUUGXZMR-SECBINFHSA-N	310.383	0.119	0	40	DCAB	
O=C([C@H]1CCS(=O)(=O)C1)N1CCN(Cc2ccccn2)CC1	53195033	KZHSRKVUVURMJT-ZDUSSCGKSA-N	323.418	0.161	0	40	DCAB	
O=C(Cn1cnnn1)N1CCC(OCc2ccccc2)CC1	65446330	RDPWMRVIBAMNTR-UHFFFAOYSA-N	301.350	0.881	0	40	DCAB	
CCc1nc2n(n1)C[C@H](NCC(=O)N(C)Cc1ccco1)CC2	69700063	YPOQXYAIFTXUBK-GFCCVEGCSA-N	317.393	0.997	0	40	DCAB	
Cc1cc(NC(=O)CN[C@@H]2CCCN(c3cccnn3)C2)on1	69738762	FSPLXQBXCHVJMY-GFCCVEGCSA-N	316.365	0.970	0	40	DCAB	
COc1ccccc1N1CC[C@@H](CNC(=O)C(=O)NC2CC2)C1	69950863	FIUREIQAOIAXSZ-LBPRGKRZSA-N	317.389	0.916	0	40	DCAB	
Cc1cc(C(=O)NCc2cccnc2)nc(N2CCOCC2)n1	71195513	LEPGAHVEKKBEIW-UHFFFAOYSA-N	313.361	0.947	0	40	DCAB	
CC1(C)[C@@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)[C@H]1C(=O)O	71286326	FXVRDISCJQZWOV-ZJUUUORDSA-N	312.347	0.629	0	40	DCAB	
Cc1ccc(CC(=O)N2CC[C@@]3(C2)NC(=O)NC3=O)cc1C	72290700	LHYVXYQKAUVZBH-INIZCTEOSA-N	301.346	0.656	0	40	DCAB	
CN1C(=O)CO[C@H](c2ccc(NC(=O)C3CC3)cc2)[C@H]1CO	72321447	LGHKIMAQEUGUTK-UKRRQHHQSA-N	304.346	0.926	0	40	DCAB	biogenic,in-vitro
O=C(O)CN1CC[C@]2(CCC1=O)NC(=O)c1cccnc1N2	72326471	YUQXSECSLHJUGF-AWEZNQCLSA-N	304.306	0.030	0	40	DCAB	
Cc1cc(C(=O)Nc2ccc(-n3nnn(C)c3=O)cc2)no1	75163140	KPNQFZZRQDBZFK-UHFFFAOYSA-N	300.278	0.515	0	40	DCAB	
COC(=O)c1cccc(-c2nnn(CC(=O)N(C)C3CC3)n2)c1	78876819	XZRHVCLJGIXOPX-UHFFFAOYSA-N	315.333	0.748	0	40	DCAB	
O=C(CN1CCO[C@@H](CNc2cccnn2)C1)NCC1CC1	78893995	RZJPDGVGHDYHRZ-ZDUSSCGKSA-N	305.382	0.116	0	40	DCAB	
O=C1CCN(S(=O)(=O)N2CCC[C@@H]2c2ccco2)CCN1	84432373	DXHPJFRABTVOGB-LLVKDONJSA-N	313.379	0.483	0	40	DCAB	
C[C@H]1CN(CCN2C(=O)CNC2=O)CCN1c1nccs1	89939427	YYRVSEPITRZPCJ-JTQLQIEISA-N	309.395	0.205	0	40	DCAB	
CCCN(Cc1nccn1C)C(=O)C1CCN(CC(N)=O)CC1	91547415	LXIKAVWVQWLFQR-UHFFFAOYSA-N	321.425	0.356	0	40	DCAB	
CN1C(=O)CN(NC(=O)c2ncoc2-c2cccs2)C1=O	95456622	AQUXIGLMRVEPKE-UHFFFAOYSA-N	306.303	0.942	0	40	DCAB	
C=CC(=O)N1Cc2nnn(C)c2[C@H](COCCN2CCCC2)C1	96068836	XGSWWHGYXLLWKS-ZDUSSCGKSA-N	319.409	0.539	0	40	DCAB	
CNC(=O)CN1CCCC12CCN(C(=O)[C@H]1CCCO1)CC2	96075256	UEKPQWJEOXQYCO-CYBMUJFWSA-N	309.410	0.368	0	40	DCAB	
O=C([C@@H]1CCOC1)N1Cc2nccn2C[C@@H](Cn2cncn2)C1	96188654	SQEQEIHWLJDSHD-CHWSQXEVSA-N	316.365	0.170	0	40	DCAB	
COCCNC(=O)CNC(=O)[C@H]1C[C@H]1c1c(F)cccc1F	96407455	WBCXQFNEBBXAFS-ZJUUUORDSA-N	312.316	0.947	0	40	DCAB	
NC(=O)C1CCN(C(=O)c2ccc(O[C@@H]3CCOC3)nc2)CC1	225707117	DKBYWNFZGFPGPP-CYBMUJFWSA-N	319.361	0.587	0	40	DCAB	
Cc1nnc(CNC(=O)c2ccnc(O[C@@H]3CCOC3)c2)o1	252485354	GSAIHTMZUWTHGN-LLVKDONJSA-N	304.306	0.871	0	40	DCAB	
C[C@H]1Oc2cc(S(=O)(=O)Nc3ccn(C)n3)ccc2NC1=O	252509165	YDVUMIFOVWQSIQ-MRVPVSSYSA-N	322.346	0.940	0	40	DCAB	
Cn1ccnc1-c1cncc([C@H]2CCCN2S(C)(=O)=O)n1	257207006	BFWPWFYRVKENMO-GFCCVEGCSA-N	307.379	0.974	0	40	DCAB	
CC(=O)N[C@@]12CCNC[C@@H]1CN(S(=O)(=O)c1ccccc1)C2	257287009	POAFBUSSKTXIKU-UKRRQHHQSA-N	323.418	0.175	0	40	DCAB	
COCCS(=O)(=O)N1CC[C@@H](c2ccccc2)[C@@H]1C(=O)O	548258536	AGZYKQZPZSOTLT-QWHCGFSZSA-N	313.375	0.905	0	40	DCAB	
Cc1nn(C)cc1S(=O)(=O)NC[C@H](C(=O)O)c1ccccc1	548768292	XLLMSWKACWKXFF-LBPRGKRZSA-N	323.374	0.875	0	40	DCAB	
Cc1nccc(O[C@H]2CCN(C(=O)Cn3ncccc3=O)C2)n1	585147199	YJAVIBCYIBJYGD-LBPRGKRZSA-N	315.333	0.022	0	40	DCAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)c2cccc3c2OCCO3)[C@@H]1O	585286721	OLGKLNAPHQXNAI-BNOWGMLFSA-N	323.345	0.305	0	40	DCAB	
CC(C)N(C)C[C@H]1CN(C(=O)C2CC(O)C2)Cc2nccn2C1	1614947240	IQMIPVZTLYZBIN-WLYUNCDWSA-N	320.437	0.953	0	40	DCAB	
O=C(CN1CCO[C@@H]2[C@@H](Cn3cccn3)CC[C@H]21)N1CCCC1	2055719457	JABNPIVLWLPLEQ-BFYDXBDKSA-N	318.421	0.985	0	40	DCAB	
O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCNC1=O	4647672	RSUYOJOHOWKGAZ-LBPRGKRZSA-N	316.317	0.898	0	40	DCAB	
C[C@H](Cn1cccn1)NC(=O)[C@H]1CCCCN1S(C)(=O)=O	42502325	PNGGJRLKWUQPMF-VXGBXAGGSA-N	314.411	0.202	0	40	DCAB	
O=C(COC(=O)c1cccnc1N1CCOCC1)NC1CC1	23640242	IZGFRVPNOSCBKV-UHFFFAOYSA-N	305.334	0.354	0	40	DCAB	
CS(=O)(=O)Nc1ccc(NC(=O)c2ccc(=O)[nH]n2)cc1	12583948	JUAKKJPYMWVLJJ-UHFFFAOYSA-N	308.319	0.394	0	40	DCAB	
CCCn1c(S[C@@H](C)c2nc(N)nc(N(C)C)n2)n[nH]c1=O	24975820	BRNYUBAZYNPCDD-ZETCQYMHSA-N	324.414	0.668	0	40	DCAB	
CC(=O)Nn1ccc2c(cnc3nc(C(F)(F)F)nn32)c1=O	20639027	QKLSWVCIDGTCLJ-UHFFFAOYSA-N	312.211	0.548	0	40	DCAB	
CN(C)c1nc(N)nc(Cc2nc3ccc(F)cc3c(=O)[nH]2)n1	53856162	JQLJHQUHBZZDHD-UHFFFAOYSA-N	315.312	0.486	0	40	DCAB	
O=C(CNC(=O)NCC(=O)N1CCCCC1)NC1CCCCC1	58570071	ACKQXJJWZHMKIK-UHFFFAOYSA-N	324.425	0.747	0	40	DCAB	
CC(=O)c1cccc(S(=O)(=O)NCCC(=O)NC2CC2)c1	11660849	BJHZNWALIKGKAW-UHFFFAOYSA-N	310.375	0.836	0	40	DCAB	
Cn1cc(C(=O)N2CCN(c3nccs3)CC2)ccc1=O	48303810	ZGWLLZHXKGYWHH-UHFFFAOYSA-N	304.375	0.804	0	40	DCAB	
COc1ccc2c(c1OC)C(=O)O[C@@H]2c1c(O)[nH]c(=O)[nH]c1=O	3863586	BIKJSVALRAWGNY-VIFPVBQESA-N	320.257	0.046	0	40	DCAB	biogenic
O=C(O)CCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	13509480	KHLNNZMNFAFRMJ-AUTRQRHGSA-N	315.395	0.303	0	40	DCAB	
CN1C(=O)[C@@H](NC(=O)C(=O)NCc2ccccn2)c2ccccc21	9303442	XNLYFFBZUFWIPW-AWEZNQCLSA-N	324.340	0.532	0	40	DCAB	
CCO[C@@H]1CCCN(C(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)C1	71825599	DMYQEFVOMBFKGG-LLVKDONJSA-N	309.366	0.332	0	40	DCAB	
O=C(Cn1cnnn1)N1C[C@@H](O)C[C@H]1c1cc(F)ccc1F	91758785	UGKJOONAGINYJI-CABZTGNLSA-N	309.276	0.286	0	40	DCAB	
C[C@H](C(=O)NCc1ccccc1F)N1CCN(CCO)CC1	69948513	JZGSBHVIGVUZOI-CYBMUJFWSA-N	309.385	0.440	0	40	DCAB	
COC(=O)c1cnc(/C=C/c2cn(C)c(=O)n(C)c2=O)s1	72313374	DWTKPEKKFQEGQN-SNAWJCMRSA-N	307.331	0.498	0	40	DCAB	
Cc1ccc(O)c(NC(=O)C[C@@H](C(=O)O)N2CCN(C)CC2)c1	22585101	NLFOWUVRJGBYGR-ZDUSSCGKSA-N	321.377	0.730	0	40	DCAB	
CN(CC(=O)NCCc1ccco1)c1ncnc2[nH]cnc12	95953836	OYRKBEGBKNPKAQ-UHFFFAOYSA-N	300.322	0.741	0	40	DCAB	
CC[C@H](CO)N1CCN(c2ccccc2S(C)(=O)=O)CC1	78524591	FLCDPWFLFUHKGV-CYBMUJFWSA-N	312.435	0.983	0	40	DCAB	
Cc1ccc(CN2C(=O)CC[C@H]2C(=O)N2CCN(C)CC2)o1	72239858	BLCCAORTIRQIJI-AWEZNQCLSA-N	305.378	0.853	0	40	DCAB	
CNC(=O)CCNC(=O)COc1cccc2c1NC(=O)CC2	227158811	JUOUOEZVXGYCML-UHFFFAOYSA-N	305.334	0.202	0	40	DCAB	
CCS(=O)(=O)N1CC(CNCc2cnn(C(C)C)c2)C1	190281886	BNFPGKFXIJVLAK-UHFFFAOYSA-N	300.428	0.835	0	40	DCAB	
Cc1noc(CN2CCCC[C@@H]2CCNS(C)(=O)=O)n1	48580590	ZSESVWKRTCAEPR-LLVKDONJSA-N	302.400	0.672	0	40	DCAB	
Cn1cc(N2C[C@@H]3CN(C(=O)C4CCOCC4)C[C@@H]3C2=O)cn1	96053678	LKKJKMVEMUABDA-JSGCOSHPSA-N	318.377	0.268	0	40	DCAB	
COc1cc(N2C[C@@H]3COC[C@]3(C(=O)N3CCCO3)C2)ncn1	96208959	HLQWJBKBSKWZRJ-IAQYHMDHSA-N	320.349	0.102	0	40	DCAB	
COCCN1C[C@H](COC)C2(CCN(C(=O)COC)CC2)C1	247830308	HIVQDFCAQVWROD-CQSZACIVSA-N	314.426	0.466	0	40	DCAB	
O=C(CN1CCOCC1)NCc1ccnc([C@H]2CCCO2)n1	257202307	ALFMGZJMFRJXDV-CYBMUJFWSA-N	306.366	0.277	0	40	DCAB	
CN1CCN(C(=O)CCn2ncc3ccccc32)C[C@@H]1C(N)=O	257224254	FAYSAHFKLCHIJN-CQSZACIVSA-N	315.377	0.054	0	40	DCAB	
CC(=O)N[C@H]1CCN(C(=O)c2sc(C)nc2C)CC[C@@H]1O	257228124	FSJLEWQWWYARFF-RYUDHWBXSA-N	311.407	0.862	0	40	DCAB	
COc1cc(C)n(CCNC(=O)Cc2cccnc2)c(=O)c1	252535746	GSYYOHGTDKYVBC-UHFFFAOYSA-N	301.346	0.919	0	40	DCAB	
CCCS(=O)(=O)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1	257258077	KSINOFROTWXDLW-GHMZBOCLSA-N	312.382	0.502	0	40	DCAB	
COCC(=O)N1CCC[C@H]1c1cncc(N2CCOC2=O)n1	257337869	YUTWTSLFFWVAIN-NSHDSACASA-N	306.322	0.743	0	40	DCAB	
CC(C)N1CC2(C1)[C@H](COc1ncccn1)CCS2(=O)=O	585104389	ZMVNIIVAPOGABH-LBPRGKRZSA-N	311.407	0.753	0	40	DCAB	
CNC(=O)[C@@H]1CCC[C@H]1Nc1ccn2c(C(=O)OC)cnc2n1	585142444	WQYRDWIEUAKLCY-NXEZZACHSA-N	317.349	0.843	0	40	DCAB	
C[C@@H]1CN(C(=O)CN2CCC[C@@H]2Cn2cccn2)C[C@@H](C)O1	71875541	ZQUQDFXKUSWTAW-RBSFLKMASA-N	306.410	0.983	0	40	DCAB	
Cc1cc(C)n(CCC(=O)N2CCO[C@@H](c3nc(C)n[nH]3)C2)n1	76045473	YGYOTZFHBJQCCS-CYBMUJFWSA-N	318.381	0.917	0	40	DCAB	
O=C(c1ccc(O)nn1)N1CCC[C@H](Oc2ncc(F)cn2)C1	585341009	LPCPJOFTSNOTCD-JTQLQIEISA-N	319.296	0.795	0	40	DCAB	
CC(=O)N[C@@H]1C(O)=C2O[C@H](c3ccccc3)OC[C@H]2O[C@H]1O	1560404629	WXFOXDIESQZYBU-YIKOMLBNSA-N	307.302	0.724	0	40	DCAB	
O=C(NCCCN1CCCC1=O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)O	16551972	XQQWDSLGXLWIDO-XCCSTKFXSA-N	308.378	0.862	0	40	DCAB	
Cc1cc(C(=O)NCc2nc(N(C)C)nc(N(C)C)n2)no1	575603296	CPIHQKKVKPRIQP-UHFFFAOYSA-N	305.342	0.230	0	40	DCAB	
O=C1NC(=O)[C@]2(CCN(c3ncc(Br)cn3)C2)N1	605697509	LGMQDMTZRHIXCX-SNVBAGLBSA-N	312.127	0.027	0	40	DCAB	
Cc1cc(N2CCO[C@H](C(=O)N3CCCC3)C2)n2nccc2n1	2086854625	MFSUAHKALSCEJS-ZDUSSCGKSA-N	315.377	0.865	0	40	DCAB	
CCCCN(CC)C(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C	40490129	LILIJQZVFAFGQZ-UHFFFAOYSA-N	318.377	0.894	0	40	DCAB	
O[C@H](COC[C@@H]1CCCO1)CN1CCN(c2ncccn2)CC1	40459272	CUQYVDZAWARQTN-GJZGRUSLSA-N	322.409	0.155	0	40	DCAB	
O=C(NC1CC1)C(=O)N1CCN(C(=O)c2cccs2)CC1	40539305	ISIPVFNSYVHLML-UHFFFAOYSA-N	307.375	0.311	0	40	DCAB	
CS(=O)(=O)Nc1ccccc1CNC(=O)c1ccc(=O)[nH]c1	32930714	SFUTYRDNXCPCKV-UHFFFAOYSA-N	321.358	0.676	0	40	DCAB	
CCc1noc(CCCC(=O)NCC2(C(N)=O)CCOCC2)n1	52745448	OPBJDYMOSRHXJS-UHFFFAOYSA-N	324.381	0.353	0	40	DCAB	
CSc1nc2cc(C)c(C)cc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	1711731	NIVGWMZXARPLTJ-REWJHTLYSA-N	324.402	0.987	0	40	DCAB	
CCCCNCC(=O)N1CCN(C(=O)CNCCCC)CC1	4895347	MSXQOJGPKMONMG-UHFFFAOYSA-N	312.458	0.437	0	40	DCAB	
CN(C)c1nc(N)nc(COc2cccc(S(C)(=O)=O)c2)n1	47363754	FLSSHHLFUFOGJY-UHFFFAOYSA-N	323.378	0.502	0	40	DCAB	
COc1ccc(N2C[C@H](C(=O)NCCO)CC2=O)cc1Cl	12408305	MSSFYQOYJDMLIM-SECBINFHSA-N	312.753	0.810	0	40	DCAB	
Cc1n[nH]c([C@@H]2CN(C(=O)[C@H]3C[C@@H]3c3cnn(C)c3)CCO2)n1	72299549	WZZLMOHHNZHHFL-AGIUHOORSA-N	316.365	0.550	0	40	DCAB	
COC(=O)[C@@H](CC(C)C)NC(=O)c1nc2nccc(C)n2n1	24728790	YUPVASYCPXIGFX-SNVBAGLBSA-N	305.338	0.750	0	40	DCAB	
O=C1NC(=O)[C@H](CC(=O)N2CCO[C@H](c3ccc(F)cc3)C2)N1	44709525	SGOLMBGXUZZXPI-RYUDHWBXSA-N	321.308	0.324	0	40	DCAB	
O=C(Cn1ccc(=O)[nH]c1=O)NCC1(c2ccccc2)CCC1	10221928	QUMPNDLFULBGCO-UHFFFAOYSA-N	313.357	0.775	0	40	DCAB	
NC(=O)COC(=O)c1cc(I)ccc1O	10591282	UDUUXSLYRJDVKN-UHFFFAOYSA-N	321.070	0.639	0	40	DCAB	
CCOC(=O)N1CCN(C(=O)c2nn(C)cc2C(=O)O)CC1	36615441	BFRPKURBRNPSED-UHFFFAOYSA-N	310.310	0.033	0	40	DCAB	
O=C1CCc2cc(S(=O)(=O)NC[C@H]3CCOC3)ccc2N1	45743070	OULZHIMWXPVKKA-SNVBAGLBSA-N	310.375	0.886	0	40	DCAB	
O=C(O)CCCNS(=O)(=O)c1ccc2c(c1)OCCO2	3894305	DGXXDRKDKYCRLS-UHFFFAOYSA-N	301.320	0.601	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H](NC(=O)c2cc(Cl)c[nH]2)C1	49035589	NYLNQROMZGDOSQ-VIFPVBQESA-N	305.787	0.822	0	40	DCAB	
O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccccn1	4330249	SKGXWEYFXSCNFH-UHFFFAOYSA-N	317.326	0.865	0	40	DCAB	
Cc1n[nH]c(=S)n(CC(=O)Nc2ccc3c(c2)OCO3)c1=O	4717558	URPSZNUOUKZVTN-UHFFFAOYSA-N	320.330	0.977	0	40	DCAB	
COC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)c1ccccc1O	95464800	BNBRUVSMQFMSAP-LBPRGKRZSA-N	322.361	0.826	0	40	DCAB	
C[C@H](O)CN1CCN(C(=O)c2ccc(-n3cnnc3)cc2)CC1	75603007	FGCXYBIKLFJUKP-ZDUSSCGKSA-N	315.377	0.406	0	40	DCAB	
Cc1cc(N2CCCC[C@@H]2CNS(C)(=O)=O)n2ncnc2n1	76169991	LEXFFWBGYVJDLU-LLVKDONJSA-N	324.410	0.341	0	40	DCAB	
COc1ccc2c(c1)OC[C@@H]2CC(=O)N1C[C@@H](O)[C@H](OC)C1	518706606	NLPPHKNDHXBBIH-PSOPSSQASA-N	307.346	0.779	0	40	DCAB	
C[C@@H]1CCN(C(=O)NCCOCCS(C)(=O)=O)C[C@@H]1C	128524524	LNJGVEYEVRWFGD-NEPJUHHUSA-N	306.428	0.735	0	40	DCAB	
Cc1nc(Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)no1	31709747	ZPGSYZYTKGDNSJ-UHFFFAOYSA-N	324.362	0.373	0	40	DCAB	
O=C1CC[C@@H](C(=O)NCC2CCN(c3ncc(F)cn3)CC2)N1	1057794666	JCPVZNVFTYWIHT-LBPRGKRZSA-N	321.356	0.227	0	40	DCAB	
CC(C)CC(=O)N1CCN(C(=O)N(C)C)C[C@@]2(CNC(=O)C2)C1	96262022	AEBQNHUSLZEJNB-INIZCTEOSA-N	324.425	0.365	0	40	DCAB	
CC(C)(CNc1cc(Cl)nc(N)n1)N1CCS(=O)CC1	96418719	IDUCLJVVGGRRRY-UHFFFAOYSA-N	317.846	0.967	0	40	DCAB	
CCO[C@H]1COC2(CCN(C(=O)CS(C)(=O)=O)CC2)C1	96218333	PQYVSPGUXDVCLS-LLVKDONJSA-N	305.396	0.218	0	40	DCAB	
CC(=O)N1C[C@H]2OC[C@@H](CC(=O)NCc3cccnc3)[C@H]2C1	96216019	PKHVXGOMJAZPTG-RBSFLKMASA-N	303.362	0.581	0	40	DCAB	
CN(C)CC(=O)N1CC[C@]2(C[C@@H](OCc3cccnc3)CO2)C1	96209045	BYLCZYRSLXPSTK-WBVHZDCISA-N	319.405	0.920	0	40	DCAB	
COc1cc(N2CC[C@@H]3[C@@H]2CCN3C(=O)[C@@H]2CCOC2)ncn1	96100478	AEENCFBOYWBPOW-FRRDWIJNSA-N	318.377	0.701	0	40	DCAB	
CCN(C[C@@H]1CCN(S(=O)(=O)N(C)C)C1)CC(F)(F)F	96449252	XVNKVSBPJQTUKB-JTQLQIEISA-N	317.377	0.999	0	40	DCAB	
Cc1ccc(/C=C/C(=O)NC[C@H]2CCN(S(C)(=O)=O)C2)o1	95435304	KHBVSVMZYSQFIF-BTDICHCPSA-N	312.391	0.999	0	40	DCAB	
Cc1nccnc1CC[C@H]1COCCN1C(=O)c1cnn(C)c1	257256839	KNBXFLYATGINBW-AWEZNQCLSA-N	315.377	0.992	0	40	DCAB	
CS(=O)(=O)c1cn[nH]c1[C@H]1CCN(C(=O)c2ccccn2)C1	257303266	SGLHRYLCDJUDJC-JTQLQIEISA-N	320.374	0.838	0	40	DCAB	
CCc1noc(CCC(=O)N2CC[C@@](O)(CN3CCCC3)C2)n1	257243150	IFQLQPZINCCTCW-MRXNPFEDSA-N	322.409	0.624	0	40	DCAB	
O=C1CO[C@@H]2CCN(C(=O)c3n[nH]c4c3CCCC4)C[C@@H]2N1	257322550	WGKHCVGRSUVPIW-NWDGAFQWSA-N	304.350	0.018	0	40	DCAB	
Cn1cnc(C(=O)N2CCC[C@H](Cc3nccnc3N)C2)c1	257320534	VXGFKRPMQCWOEU-LLVKDONJSA-N	300.366	0.887	0	40	DCAB	
O=S(=O)(N1CCCC1)N1CCN(Cc2cccnc2)CC1	26129765	ZBBLCDUILGOZIF-UHFFFAOYSA-N	310.423	0.540	0	40	DCAB	
Cc1ccc(CN2Cc3ccnn3[C@@H](CNS(C)(=O)=O)C2)o1	585111868	HXQPEPIYZQTDKE-ZDUSSCGKSA-N	324.406	0.891	0	40	DCAB	
Cc1ccc(CN2CCOC[C@](O)(CC(=O)N(C)C)C2)cn1	585278251	AKTQXUBZRDMSLE-INIZCTEOSA-N	307.394	0.432	0	40	DCAB	
O=C(c1cc[nH]n1)N1CCO[C@@](CO)(Cc2ccc(F)cc2)C1	585276054	LNMJUXASSUCLDU-INIZCTEOSA-N	319.336	0.995	0	40	DCAB	
O=C(Cn1c(=O)cnc2ccccc21)N[C@@H]1CCc2nccn2C1	65463139	OXCUFEBYEZVWKU-GFCCVEGCSA-N	323.356	0.724	0	40	DCAB	
CN(C(=O)[C@@H]1CCCC[C@@H]1C(=O)O)[C@H]1CCS(=O)(=O)C1	16033744	YKGNFQSXCHNISB-AXFHLTTASA-N	303.380	0.523	0	40	DCAB	
CCS(=O)(=O)N1CCN(C(=O)c2cc(C)ccc2O)CC1	52152788	KAQSGYXMBZSVOJ-UHFFFAOYSA-N	312.391	0.808	0	40	DCAB	
COc1ccccc1COC[C@H](O)CN1CCN(CCO)CC1	83980370	UTUGYYYYTPWGSM-MRXNPFEDSA-N	324.421	0.183	0	40	DCAB	
Cn1ncc2c(=O)n(CC(=O)N3CCc4ccccc43)cnc21	11367907	HJHRITLEUWLVIF-UHFFFAOYSA-N	309.329	0.719	0	40	DCAB	
CCCCn1c(Br)nc2c1c(=O)n(C)c(=O)n2C	12551617	USKPLHRGRMWYLC-UHFFFAOYSA-N	315.171	0.996	0	40	DCAB	
CC1CCC(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)CC1	13284802	CTXYKWGQHYADKR-UHFFFAOYSA-N	306.366	0.928	0	40	DCAB	
CS(=O)(=O)N1CCC2(CC1)CNC(=O)c1ccccc1O2	19572352	WSEGWZMCRJRNOV-UHFFFAOYSA-N	310.375	0.603	0	40	DCAB	
COc1ccc2[nH]cc(C(=O)N3CCO[C@@](C)(C(N)=O)C3)c2c1	1848351992	OJQNZBRJISOHDO-MRXNPFEDSA-N	317.345	0.893	0	40	DCAB	
C[C@H]1CN(CC(=O)NCC(=O)Nc2ccc(F)cc2)CCO1	24014333	FVCHUTONTYTFNP-NSHDSACASA-N	309.341	0.601	0	40	DCAB	
CC(=O)N1CCC(N2CC[C@@H]3OCC(=O)N(C)[C@H]3CC2)CC1	2037849758	FWHLUQFYPWDDOK-GJZGRUSLSA-N	309.410	0.319	0	40	DCAB	
O=C(NC1CC1)c1ncn2c1CC[C@H](C(=O)N1CCOCC1)C2	2055713536	BIEXOEVKCCPQED-NSHDSACASA-N	318.377	0.197	0	40	DCAB	
Cn1ccnc1S(=O)(=O)C1CN(C(=O)/C=C/c2ccco2)C1	585322710	ZZFPYQJLZUSRHB-SNAWJCMRSA-N	321.358	0.711	0	40	DCAB	
COc1ccc2c3c1O[C@H]1[C@H](O)CC[C@@]4(O)[C@@H](C2)NCC[C@]314	1656905	KFWOOLJUSYSBAD-BGMJHJHJSA-N	303.358	0.498	0	40	DCAB	world
CC(C)N1C(=O)[C@H](NC(=O)C(=O)NC2CC2)c2ccccc21	101657886	OGNVOZFZXMZJMF-CYBMUJFWSA-N	301.346	0.878	0	40	DCAB	
NC(=O)CN(CC(=O)NCCOc1ccccc1)C1CCCC1	52826384	NVQCQDYTSXAREM-UHFFFAOYSA-N	319.405	0.912	0	40	DCAB	
O=C(c1cnc2n(c1=O)CCS2)N1CCO[C@@H]2CCC[C@H]21	53379153	GFLLEJBRMYQXGE-GHMZBOCLSA-N	307.375	0.743	0	40	DCAB	
O=C(O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O	3358825	LTJPGQOVVLLXSE-SECBINFHSA-N	321.738	0.936	0	40	DCAB	
CSc1nc(C)c(CCC(=O)NS(C)(=O)=O)c(C)n1	42279712	DBJCTKIHANVVPC-UHFFFAOYSA-N	303.409	0.824	0	40	DCAB	
Cc1cnc(C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)cn1	47647682	JPXVAQYSMHPTHK-ZDUSSCGKSA-N	304.350	0.248	0	40	DCAB	
CCCn1nnnc1CN1CCN(Cc2noc(C)n2)CC1	71907401	MYNUDTZZOZPMKF-UHFFFAOYSA-N	306.374	0.092	0	40	DCAB	
CCN(C[C@@H]1CCOC1)C(=O)[C@@H]1CCCN1S(C)(=O)=O	48262802	WUAIDQQOEFABMX-RYUDHWBXSA-N	304.412	0.295	0	40	DCAB	
Cc1cc(CNS(=O)(=O)c2cccc(-n3cnnn3)c2)no1	58282922	UBZYKLVXMBNQDU-UHFFFAOYSA-N	320.334	0.437	0	40	DCAB	
COCCN(CC(N)=O)S(=O)(=O)c1cc(F)cc(F)c1	58215742	HFOBGSGWNAIPPB-UHFFFAOYSA-N	308.306	0.087	0	40	DCAB	
COC(=O)CNC(=O)COC(=O)c1ccc(Cl)c(N)c1	3319058	OHOQHPPFCUOIJW-UHFFFAOYSA-N	300.698	0.368	0	40	DCAB	
C[C@H]1CN(CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)CCO1	14139789	MRRBEJMYWLCBEA-LBPRGKRZSA-N	317.345	0.656	0	40	DCAB	
COC(=O)CNC(=O)CSc1nc2ncc(Cl)cc2[nH]1	9219787	YNXVBJJUIPDMRQ-UHFFFAOYSA-N	314.754	0.993	0	40	DCAB	
Nc1ncccc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1	67292159	XBNVCLCXDQNTJK-UHFFFAOYSA-N	320.374	0.284	0	40	DCAB	
CC[C@@H](C)NC(=O)Cn1c(N2CCCC2)nc(COC)cc1=O	67256861	LMSCOZGXZGVFLU-GFCCVEGCSA-N	322.409	0.905	0	40	DCAB	
C[C@H](C(=O)NC[C@@H]1CCCO1)N1CCC[C@H](Cn2cncn2)C1	70011749	YTSXCCXGXYPPHR-ILXRZTDVSA-N	321.425	0.674	0	40	DCAB	
Cc1cnn(C[C@@H](C)NCC(=O)NC2CCN(C3CC3)CC2)c1	71874870	GBEFRNRPBOXCTE-CQSZACIVSA-N	319.453	0.913	0	40	DCAB	
CN1CCO[C@H](CNC[C@H](O)COc2ccc(Cl)cc2)C1	71877194	MNGFHRNEZSCNHS-DZGCQCFKSA-N	314.813	1.000	0	40	DCAB	
COC[C@@H](C)S(=O)(=O)N1CCO[C@H](c2cnn(C)c2)C1	97012698	UZOYHFPTWQAEPR-PWSUYJOCSA-N	303.384	0.158	0	40	DCAB	
CC(C)(Cc1ccccc1)C(=O)N1CCN(C(=O)CO)CC1	97047442	WNASEQQOLFEJHV-UHFFFAOYSA-N	304.390	0.918	0	40	DCAB	
CCOCCN1CCN(C(=O)CNC(=O)[C@H](C)CC)C[C@H]1C	84721264	JQICOMKFQXSCHO-ZIAGYGMSSA-N	313.442	0.718	0	40	DCAB	
C[C@@H](Cn1cncn1)NC(=O)CC1(N2CCOCC2)CCCC1	76092578	CZNIWFIEODTJID-AWEZNQCLSA-N	321.425	0.818	0	40	DCAB	
O=C(NC1CC1)c1noc([C@@H]2CCCN2CCn2ccnc2)n1	548025221	ZFBJAKVTGYUTJX-LBPRGKRZSA-N	316.365	0.995	0	40	DCAB	
CCc1c(C)sc2ncn3c(=O)n(CCC(N)=O)nc3c12	72389531	MSPHHDPJYVDTJR-UHFFFAOYSA-N	305.363	0.852	0	40	DCAB	
COC[C@](C)(O)CNC(=O)C(=O)Nc1ccccc1SC	70779711	XTRGLQHAWQSYLI-CQSZACIVSA-N	312.391	0.861	0	40	DCAB	
Cc1cc(NC(=O)C(=O)NC[C@@](O)(c2ccco2)C2CC2)no1	75154974	YGWBMLVYULOBBI-HNNXBMFYSA-N	319.317	0.929	0	40	DCAB	
CCOC(=O)[C@@H](C)CNC(=O)c1ccc(S(N)(=O)=O)cc1	225564677	DYMQEQZDTDFGJC-VIFPVBQESA-N	314.363	0.263	0	40	DCAB	
CCc1nnc(NC(=O)NC[C@H]2CCS(=O)(=O)C2)s1	48473765	XSVAGJOYCVJIOG-SSDOTTSWSA-N	304.397	0.657	0	40	DCAB	
CN1CCS(=O)(=O)[C@@H]2CCN(C(=O)C3CCC3)CC[C@@H]21	96251532	OWPCOOVAAUFXTK-QWHCGFSZSA-N	300.424	0.506	0	40	DCAB	
Cc1ccc(S(=O)(=O)N(C)CCn2cnnc2)cc1N(C)C	96472830	ALTLUEUIQMPUFK-UHFFFAOYSA-N	323.422	0.973	0	40	DCAB	
Cn1nc(N2CCC(C(=O)Nc3ncccn3)CC2)ccc1=O	96119213	SFAHCQNGTIMRBR-UHFFFAOYSA-N	314.349	0.425	0	40	DCAB	
O=C1Nc2ccccc2C[C@@H]1NS(=O)(=O)C[C@@H]1CCOC1	528541686	IOUAGRVYULYICG-MFKMUULPSA-N	310.375	0.506	0	40	DCAB	
Cc1cnc(N2CC[C@]3(C[C@H]3C(=O)N3CCOCC3)C2)nc1	253601289	OKISWDVOTRYXGW-BBRMVZONSA-N	302.378	0.860	0	40	DCAB	
Cc1c(CCC(=O)N[C@@H]2CC[C@@H](N3CCCC3)[C@@H]2O)cnn1C	257268064	MKAZEMMTAFARPM-BFYDXBDKSA-N	320.437	0.765	0	40	DCAB	
CCN(CC)c1ccc(CNC(=O)[C@H](C)S(C)(=O)=O)cn1	44952580	HLHINTFMGMKELN-NSHDSACASA-N	313.423	0.977	0	40	DCAB	
Cn1nc2c(cc1=O)CN(Cc1nc(-c3cccnc3)no1)CC2	72302359	YCIQOEICNLSNNE-UHFFFAOYSA-N	324.344	0.784	0	40	DCAB	
O=C(O)c1cc(S(=O)(=O)NC[C@@H]2CCCO2)ccc1O	19230484	ZBGIIEOQXHIDKL-QMMMGPOBSA-N	301.320	0.548	0	40	DCAB	
CS(=O)(=O)NCc1nnc(S)n1-c1ccc(F)cc1	13533943	BPRQZZQEFUZVFG-UHFFFAOYSA-N	302.356	0.744	0	40	DCAB	
CCCc1nc2n(n1)[C@H](C(=O)NC[C@@H]1CCCO1)CC(=O)N2	17031540	PZHDPHKXSOIBLB-UWVGGRQHSA-N	307.354	0.409	0	40	DCAB	
NNc1cc(N2CCOCC2)nc(OCCc2ccccn2)n1	33983	WXUFSUOATCYYET-UHFFFAOYSA-N	316.365	0.615	0	40	DCAB	in-vitro
Cn1cc(C(=O)N2CCC[C@H](Oc3ncc(Cl)cn3)C2)nn1	575604699	DDRSXGCMONWBNN-JTQLQIEISA-N	322.756	0.942	0	40	DCAB	
CN(C)S(=O)(=O)c1cccc(NC(=O)C2=COCCO2)c1	14907195	BKXVCSKXIIASIB-UHFFFAOYSA-N	312.347	0.764	0	40	DCAB	
CN(C)CCN1CCO[C@H]2CCN(C(=O)c3cc[nH]c3)CC[C@@H]21	1565551251	LCJXMXAFIPLWAP-HOTGVXAUSA-N	320.437	0.882	0	40	DCAB	
O=C(NC1CC1)c1ncn2c1CC[C@H](C(=O)NCC1CC1)C2	2055714765	QNEFLOKHOXZURO-NSHDSACASA-N	302.378	0.864	0	40	DCAB	
Cc1cc(=O)n(CC(=O)NCCOc2ccc(F)cc2)cn1	38509550	JWOJTOYELLRLRP-UHFFFAOYSA-N	305.309	0.886	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1cccnc1N1CCCC1	40468063	WNSSKNGXPPXPEG-LLVKDONJSA-N	309.391	0.599	0	40	DCAB	
COc1cccc(COCC(=O)N[C@H]2CCS(=O)(=O)C2)c1	40529746	XLUYZMJBTWZMBY-LBPRGKRZSA-N	313.375	0.515	0	40	DCAB	
O=S(=O)(c1ccccc1)N1CCN(c2ncccn2)CC1	213905	IENHGDSGTMNWCT-UHFFFAOYSA-N	304.375	0.988	0	40	DCAB	
C[C@]1(NC(=O)c2cc(=O)c3ccccc3[nH]2)CCS(=O)(=O)C1	41796025	OLLZLOOFYICXQY-HNNXBMFYSA-N	320.370	0.835	0	40	DCAB	
CSCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC=O)C(=O)O	1576195	QXQWSZPNISDOON-CHWSQXEVSA-N	324.402	0.666	0	40	DCAB	
COc1ccc2c3c1O[C@@H]1C(=O)C=C[C@]4(O)[C@@H](C2)N(C)CC[C@]314	2040405	YYCRAERBSFHMPL-ZSGPHXLJSA-N	313.353	0.824	0	40	DCAB	biogenic,in-vitro
CC(C)NS(=O)(=O)CCNC(=O)c1ccc2c(c1)OCO2	4941048	IURMATDSJOBZAU-UHFFFAOYSA-N	314.363	0.473	0	40	DCAB	
Cc1ccc(C(=O)OCC(=O)N2CCC(C(N)=O)CC2)c(O)c1	5227027	ZRBPCFBANWEXCU-UHFFFAOYSA-N	320.345	0.581	0	40	DCAB	
CNC(=O)C(=O)Nc1cc(N2CCCS2(=O)=O)ccc1C	5339877	PCXAIZTYYZGUAA-UHFFFAOYSA-N	311.363	0.219	0	40	DCAB	
CCCn1nnnc1NCc1ccc2c(c1)n(C)c(=O)n2C	7263436	DLASJVIPBMWFTO-UHFFFAOYSA-N	301.354	0.886	0	40	DCAB	
CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc(C(=O)OC)cc1	9479988	YFWHXDCEJJWYHF-SECBINFHSA-N	322.317	0.864	0	40	DCAB	
CCS(=O)(=O)N1CCc2ccc(NC(=O)COC)cc2C1	17316598	IMOSZRAWNXCHTJ-UHFFFAOYSA-N	312.391	0.979	0	40	DCAB	
C[C@@H]1CN2CCC[C@@H]2CN1Cc1cnc(N2CCOCC2)nc1	19575200	MRCWZGHVMOHAFZ-GDBMZVCRSA-N	317.437	0.982	0	40	DCAB	
Cc1cc(C)n(-c2ccc(NCCNS(C)(=O)=O)nn2)n1	19924110	DOUYHRRUPCBBEW-UHFFFAOYSA-N	310.383	0.240	0	40	DCAB	
CC(=O)c1ccccc1NCC(=O)N[C@]1(C)CCS(=O)(=O)C1	22894046	SBVGFTNOKOCOON-OAHLLOKOSA-N	324.402	0.995	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)N(C)Cc2cnn(C)c2)o1	25304042	RQXVSKSZXWOTGL-UHFFFAOYSA-N	312.351	0.193	0	40	DCAB	
C[C@H](Oc1ccc(-n2cnnn2)cc1)C(=O)NC[C@H]1CCCO1	27976240	MQDMIERWMDNWEP-SMDDNHRTSA-N	317.349	0.725	0	40	DCAB	
COC(=O)CCN(C(=O)CC(C)C)[C@@H]1CCS(=O)(=O)C1	32641491	NGROPYCKYTUITC-LLVKDONJSA-N	305.396	0.611	0	40	DCAB	
Cn1cc(CCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cn1	35670689	BWPZGJIEZYYUMZ-UHFFFAOYSA-N	322.390	0.317	0	40	DCAB	
C[C@@]1(NC(=S)NCCCCCCN)CCS(=O)(=O)C1	40167854	GEJKSDUZVNQXII-GFCCVEGCSA-N	307.485	0.547	0	40	DCAB	
CN(C(=O)[C@@H]1CC(=O)Nc2ccccc21)[C@@H]1CCS(=O)(=O)C1	40488067	SZIKDGASECNMMS-ZYHUDNBSSA-N	322.386	0.758	0	40	DCAB	
CCS(=O)(=O)N1CCC[C@H](C(=O)NC(C)(C)C(=O)OC)C1	58105302	ZZPVZOWWVQBOAI-JTQLQIEISA-N	320.411	0.116	0	40	DCAB	
COc1ncccc1NC(=O)NCCN1CCN(C(C)=O)CC1	65394006	XKKIZKJCBMYUHV-UHFFFAOYSA-N	321.381	0.376	0	40	DCAB	
Cn1c(=O)n(C)c2cc(CN3C[C@@H](C(=O)O)CC3=O)ccc21	65505547	HFKGFFGBAQJYLJ-JTQLQIEISA-N	303.318	0.310	0	40	DCAB	
NC(=O)[C@@H]1CCN(C(=O)/C=C/c2cnn(-c3ccccc3)n2)C1	71821059	UMSOJUYCQLPWLU-NNNHXZLVSA-N	311.345	0.614	0	40	DCAB	
C[C@]1(c2[nH]ncc2C(N)=O)CCCN(C(=O)c2cnccn2)C1	72388769	YNNNLYGWQMRJPJ-HNNXBMFYSA-N	314.349	0.493	0	40	DCAB	
O=C([C@H]1CCCCN1C(=O)CC1(O)CCCC1)N1CCOCC1	73310606	ZSGPEZSSDSWAOA-CQSZACIVSA-N	324.421	0.922	0	40	DCAB	
CN1CCN(C2CCN(CC(=O)Nc3nccs3)CC2)C1=O	75604109	SDNARJVJPZEEHH-UHFFFAOYSA-N	323.422	0.913	0	40	DCAB	
Cc1ccc(C(=O)NCCS(N)(=O)=O)cc1Br	93220934	IBRMIEHRGLWARV-UHFFFAOYSA-N	321.196	0.776	0	40	DCAB	
CCCN(C(=O)NC[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1	95444202	SMBQWWMNYZGBIP-VXGBXAGGSA-N	304.412	0.774	0	40	DCAB	
O=C(c1cnccn1)N1C[C@H]2CCN(c3cncnc3)C(=O)[C@H]2C1	96082103	SYRCRSTYMSFRCP-YPMHNXCESA-N	324.344	0.392	0	40	DCAB	
Cn1cc(CN2CCC[C@]3(CCCN3S(C)(=O)=O)C2)cn1	96215099	IDUXMYPDIZSYGE-AWEZNQCLSA-N	312.439	0.810	0	40	DCAB	
COc1ccc(C(=O)NCCc2ccc[nH]2)cc1-n1cnnn1	97081775	LOESELMUSHKKSJ-UHFFFAOYSA-N	312.333	0.972	0	40	DCAB	
CCOC(=O)[C@@H](N)CS[C@@H]1CC(=O)N(c2ccccc2)C1=O	97466812	PUEJXRMYHGJBIJ-NWDGAFQWSA-N	322.386	0.942	0	40	DCAB	
O=C([C@H]1COC[C@H]2CN(c3ncccn3)C[C@H]21)N1CCOCC1	97953526	HANOKMDWWYZRTA-MCIONIFRSA-N	318.377	0.034	0	40	DCAB	
O=C(NC[C@H]1CCCN2CCCC[C@H]12)C(=O)Nc1cc[nH]n1	101413848	FMOHRHZYUWIUEQ-VXGBXAGGSA-N	305.382	0.729	0	40	DCAB	
CN(C)CCn1ccc(NC(=O)CNC(=O)c2cccs2)n1	102470741	RJYPINILAQPJFW-UHFFFAOYSA-N	321.406	0.875	0	40	DCAB	
COc1ccccc1OCC(=O)N(C1CC1)[C@@H]1CC(=O)NC1=O	104111191	RRYJUSQMFROKFH-LLVKDONJSA-N	318.329	0.480	0	40	DCAB	
CC[C@@H]1CN(CCCS(=O)(=O)N(C)C)CCN1C[C@H](C)O	106906949	LBKJNKXHPIISDR-UONOGXRCSA-N	321.487	0.045	0	40	DCAB	
COC[C@H]1CCS(=O)(=O)C12CN(C(=O)c1ccncc1)C2	247878684	PGQBUGKGWKAVGY-GFCCVEGCSA-N	310.375	0.357	0	40	DCAB	
OCCN(CCO)C[C@H](O)COCC[C@@H]1C[C@H]2CC[C@H]1C2	252505063	IZBYPEFUOYFAOY-JONQDZQNSA-N	301.427	0.477	0	40	DCAB	
COc1cc(OC)cc(C(=O)N2C[C@@H](O)[C@H](NC(C)=O)C2)c1	257273591	NHHYBCJSQNNZMI-ZIAGYGMSSA-N	308.334	0.025	0	40	DCAB	
CNC(=O)c1ccc(C2CCN([C@@H]3COC[C@@H]3O)CC2)nc1	257313814	UUFSCWSTJBZKLP-CABCVRRESA-N	305.378	0.380	0	40	DCAB	
CCOC(=O)C1=C(C)N=C(NN)N[C@@H]1c1ccc2c(c1)OCO2	408731292	LOGYUJCZRIGKJC-CYBMUJFWSA-N	318.333	0.716	0	40	DCAB	
COCc1ccc(C(=O)N(C)[C@@H]2COC[C@@H](OC)[C@H]2O)cc1	585285468	DOISTPCMPWLJBB-KFWWJZLASA-N	309.362	0.680	0	40	DCAB	
CS(=O)(=O)N1CC[C@@H]2CN(C(=O)Cc3ccccc3)C[C@@H]21	1565542948	LSGAHFGVGPQLAH-KGLIPLIRSA-N	308.403	0.721	0	40	DCAB	
Cn1cc(C(=O)N2CCC23CN(C(=O)C2CC(F)(F)C2)C3)cn1	1565547969	ZMGKMRORERGXRO-UHFFFAOYSA-N	324.331	0.892	0	40	DCAB	
CN(C)CCN1CC[C@]2(CCCN(C(=O)C3(F)CC3)C2)C1=O	1614947662	FVTFXYHONRMELR-HNNXBMFYSA-N	311.401	0.891	0	40	DCAB	
Cc1ccc(C(=O)N2CC[C@]3(COCC(=O)N(C)C3)C2)nc1	2037985092	XRMYNFQDTONJJJ-MRXNPFEDSA-N	303.362	0.711	0	40	DCAB	
Cc1cnc(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)cn1	3235704	MEOLQMJNCAREQS-UHFFFAOYSA-N	314.301	0.679	0	40	DCAB	
COc1ccccc1NC(=O)C[C@@H](NCCNC(C)=O)C(=O)O	6856972	RDLGDUYNGKEMPJ-GFCCVEGCSA-N	323.349	0.203	0	40	DCAB	
O=C(CCNC(=O)Nc1ccccc1)NCCN1CCOCC1	14255493	WGMOTXYZYOWJEU-UHFFFAOYSA-N	320.393	0.647	0	40	DCAB	
CS[C@@]1(NCc2ccc3c(c2)OCO3)NN=C(C)C(=O)N1	19793762	XVYLCVRNQZUMDY-CYBMUJFWSA-N	308.363	0.575	0	40	DCAB	
C[C@H]1CCc2c(sc3nc(SCC(N)=O)n(N)c(=O)c23)C1	19797109	CUKZBQGYEOXYQD-LURJTMIESA-N	324.431	0.874	0	40	DCAB	
O=C(NCCN1CCOCC1)C(=O)Nc1ccc(Cl)cc1	19831302	CXHIMVPAKYTOMN-UHFFFAOYSA-N	311.769	0.727	0	40	DCAB	
Cc1nn(C)cc1-c1cc(C(=O)O)n2nc(C(=O)O)cc2n1	20605710	PYDHGNKCIUSYIB-UHFFFAOYSA-N	301.262	0.835	0	40	DCAB	
O=C(CNc1cccc(-n2cnnn2)c1)NCC(F)(F)F	25616810	AOWXOFTZXHSOJS-UHFFFAOYSA-N	300.244	0.753	0	40	DCAB	
COCCCNC(=O)CCN1C(=O)NC2(CCCCC2)C1=O	25705251	KVKBXVAPNHIANC-UHFFFAOYSA-N	311.382	0.784	0	40	DCAB	
CNS(=O)(=O)c1ccc(/C=C/C(=O)N2CCO[C@H](C)C2)cc1	26063115	SDYRAOOWMBEILU-FZKGZDJFSA-N	324.402	0.855	0	40	DCAB	
CN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C1CCCCCC1	29166350	RGPXCDMPGNZDSZ-GFCCVEGCSA-N	302.440	0.944	0	40	DCAB	
Cc1nccn1CC(=O)NN1C(=O)NC2(CCC(C)CC2)C1=O	30697755	NWJCTMGOTWNIIE-UHFFFAOYSA-N	319.365	0.723	0	40	DCAB	
COCCCNC(=O)c1nc(COc2c(C)occc2=O)no1	32073855	QKIISPAJJXBJDW-UHFFFAOYSA-N	323.305	0.677	0	40	DCAB	
COCCCNC(=O)[C@@H](C)NS(=O)(=O)c1ccccc1	33793559	ASMFFBHWUSOEED-LLVKDONJSA-N	300.380	0.506	0	40	DCAB	
CN(C(=O)c1cnn(C)c1-n1cccc1)[C@H]1CCS(=O)(=O)C1	40490399	YQTSZUGTXDUNMO-NSHDSACASA-N	322.390	0.470	0	40	DCAB	
O=C(NCc1ccc(OC(F)(F)F)cc1)[C@H]1C[C@H](O)CN1	40834018	BWQZDPCKHIRQEQ-GXSJLCMTSA-N	304.268	0.924	0	40	DCAB	
COCCOCC(=O)N[C@H](C)c1ccc2c(c1)NC(=O)CO2	44916408	MLOQPYYDHIWSOO-SNVBAGLBSA-N	308.334	0.858	0	40	DCAB	
CNC(=O)CCNS(=O)(=O)c1cccc2cc(C)cnc12	55267065	IVKSLGRWUKMFSB-UHFFFAOYSA-N	307.375	0.958	0	40	DCAB	
COc1ccnc(N2C[C@@H]3OCC(=O)N(CC4CC4)[C@@H]3C2)n1	67897367	FVXNJBPYCKKSNG-NEPJUHHUSA-N	304.350	0.311	0	40	DCAB	biogenic,in-vitro
CN(C(=O)CN1CCC[C@@H]1Cn1cncn1)c1nccs1	69601337	XUYVPSKLVPHRKL-LLVKDONJSA-N	306.395	0.862	0	40	DCAB	
CCN1CCC(NC(=O)CN2CCC[C@H]2Cn2cccn2)CC1	69632038	WCTWDHSJRCJCCG-INIZCTEOSA-N	319.453	0.948	0	40	DCAB	
COC(=O)C[C@H](C)NC(=O)C1CCN(c2ncccn2)CC1	71853836	NVGZLGPCJVTYDN-NSHDSACASA-N	306.366	0.761	0	40	DCAB	
Cc1nccc([C@H]2CN(S(=O)(=O)c3cn(C)cn3)CCO2)n1	72364540	KTOWPSAWOAABFF-GFCCVEGCSA-N	323.378	0.281	0	40	DCAB	
CN1CCC(c2cnc(CCC(=O)N(C)CCO)cn2)CC1	72366470	RTLQFXIKAAFHBB-UHFFFAOYSA-N	306.410	0.669	0	40	DCAB	
O=C(C[C@@H]1C(=O)Nc2ccccc21)N[C@@H]1CCS(=O)(=O)C1	74715197	OEXIIMDTJRQVAC-KOLCDFICSA-N	308.359	0.416	0	40	DCAB	
Cc1ccccc1CN1CCN([C@H]2CS(=O)(=O)C[C@H]2O)CC1	84243933	WVOCCNFSZVPIKU-JKSUJKDBSA-N	324.446	0.271	0	40	DCAB	
Cc1cnc(CN2CCO[C@H](CN(C)c3cccnn3)C2)cn1	84258451	NDLHREXNOMPEQL-OAHLLOKOSA-N	314.393	0.912	0	40	DCAB	
COCCn1c(C)cc(C(=O)CN2CCS(=O)CC2)c1C	85793398	CIENYFJILAXJHI-UHFFFAOYSA-N	312.435	0.998	0	40	DCAB	
Cc1nccn1-c1ccc(CNC(=O)[C@@H]2CNC(=O)N2)cc1F	89735868	QXKARVDUCWHBKU-LBPRGKRZSA-N	317.324	0.617	0	40	DCAB	
O=C(NC[C@@H]1CCC[C@@]12NC(=O)NC2=O)NC1CCCCC1	89818446	IWSTXNNTAFVAPC-ZUZCIYMTSA-N	308.382	0.997	0	40	DCAB	
O=C(CN1CCOCC1)OC[C@H]1CC(=O)N(c2ccccc2)C1	95943909	RZVRDJQZGPIOPQ-AWEZNQCLSA-N	318.373	0.915	0	40	DCAB	
O=C([C@@H]1C[C@@H]2CCN(C3CCOCC3)C[C@H]2O1)N1CCOCC1	96042944	TWUXQYQAPAIYGP-CWRNSKLLSA-N	324.421	0.504	0	40	DCAB	
Cc1ccccc1S(=O)(=O)N1C[C@@H]2CNC(=O)[C@H](C)[C@@H]2C1	96045706	WNSIVSLNBQFZGN-AGIUHOORSA-N	308.403	0.998	0	40	DCAB	
COCCNC(=O)[C@H]1OCC(=O)N(C)[C@@H]1c1ccc(C)cc1	96181495	HGYPQANGMMRGMJ-CABCVRRESA-N	306.362	0.656	0	40	DCAB	
C[C@H]1Cc2ccccc2N1CCNC(=O)C[C@H]1NC(=O)NC1=O	97989789	UVTDQDTYCDZIRZ-CMPLNLGQSA-N	316.361	0.152	0	40	DCAB	
c1nc(N2CCN(c3ccc4nncn4n3)CC2)c2[nH]cnc2n1	108947111	NHXXDURXWABYEN-UHFFFAOYSA-N	322.336	0.117	0	40	DCAB	
Cn1nc(C(=O)N2CCC[C@@H](Oc3cccnn3)C2)ccc1=O	225451899	BEDGLDKCZKJVNQ-LLVKDONJSA-N	315.333	0.254	0	40	DCAB	
CCOC(=O)Nc1cccc(N[C@H]2CS(=O)(=O)C[C@H]2O)c1	256029623	AXPJOAAHBUXTSC-NWDGAFQWSA-N	314.363	0.825	0	40	DCAB	
CC(=O)N1CCN(CCC(F)(F)F)C[C@H](C(=O)N(C)C)C1	257304696	SMTHNTQZWVYMOL-NSHDSACASA-N	309.332	0.807	0	40	DCAB	
CC(=O)NC[C@]1(O)CN(Cc2c(C)[nH]c3ccccc23)C[C@H]1O	257306731	SVONZTSZXHOQKK-SJORKVTESA-N	317.389	0.520	0	40	DCAB	
Cc1ccccc1[C@@H](C(=O)O)N1CCN(S(C)(=O)=O)CC1	566860746	SUWCPBDEIFZVOO-ZDUSSCGKSA-N	312.391	0.698	0	40	DCAB	
Cc1cc(C(=O)N2CCO[C@]3(COCC(=O)N(C)C3)C2)ccn1	2037984436	BFGPWRNSYDWACD-INIZCTEOSA-N	319.361	0.090	0	40	DCAB	
CC(=O)N1CC[C@@H](N2CCN(C)CC2)[C@@H]1Cc1cnn(C)c1	2055715931	MQRLGMGRZPKZOA-CVEARBPZSA-N	305.426	0.199	0	40	DCAB	
CCN(CC)C(=O)c1ncn2c1CC[C@@H](C(=O)NCCOC)C2	2055716010	QTIOLLBRJNQTDA-GFCCVEGCSA-N	322.409	0.690	0	40	DCAB	
COc1ccc(-c2nnc(SCC(=O)O)n2N)cc1OC	525004	VUKKWOOYNBTJTR-UHFFFAOYSA-N	310.335	0.853	0	40	DCAB	
CNC(=O)[C@H](C)NC(=O)CN1C[C@@H](c2ccccc2)CC1=O	3150397	GTMSYJWCQWBIOB-AAEUAGOBSA-N	303.362	0.253	0	40	DCAB	
CNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc(C(=O)OC)cc1	4463229	GYCCGHUUTAWRQH-QMMMGPOBSA-N	308.290	0.474	0	40	DCAB	
CCN1CCC[C@H]1CNC(=O)C(=O)NCCc1ccccc1	4700433	IKAZYGDMROOJEG-HNNXBMFYSA-N	303.406	0.946	0	40	DCAB	
CC1=NN(C2=NNC(=N)Cc3ncnn32)[C@H](C(F)(F)F)C1	5243246	XYXPKVTYVVLULE-LURJTMIESA-N	300.248	0.533	0	40	DCAB	
COCCN1C(=O)C[C@@H](N2CCN(c3ccccc3)CC2)C1=O	8774778	QKNUBEYWOFTHRD-OAHLLOKOSA-N	317.389	0.583	0	40	DCAB	
O=C1NC(=O)C2(Cc3cccc(F)c3N3CCC[C@H]32)C(=O)N1	8974890	LFYRHVQJIDASHP-JTQLQIEISA-N	303.293	0.703	0	40	DCAB	
C[C@H](NC(=O)CNC(=O)N1CC(O)=Nc2ccccc21)C(=O)O	9043921	QHHWHNPCQJUSLJ-QMMMGPOBSA-N	320.305	0.394	0	40	DCAB	biogenic
CCOc1ccc(-c2cc3c(=O)n(CC(N)=O)ncn3n2)cc1	11666429	TXLKPPCKTOOZOZ-UHFFFAOYSA-N	313.317	0.442	0	40	DCAB	
CCOC(=O)CNC(=O)CSc1ncnc2c1nnn2CC	13532192	RCKSQNRRFDGECA-UHFFFAOYSA-N	324.366	0.013	0	40	DCAB	
CCOC(=O)N1CCN(C(=O)c2c(C(=O)O)cnn2C)CC1	20616518	OXOBSMBOOLEPCQ-UHFFFAOYSA-N	310.310	0.033	0	40	DCAB	
COCCNC(=O)C(=O)NCC1CCN(Cc2ccco2)CC1	23127467	RFULNJAQNJLSTC-UHFFFAOYSA-N	323.393	0.370	0	40	DCAB	
COc1ccc(C(=O)N2CCC3(CC2)NC(=O)NC3=O)cc1F	29656241	XZNUQQUWOSXFKW-UHFFFAOYSA-N	321.308	0.649	0	40	DCAB	
Cc1nn(C)c(C)c1CNC1CCN(S(C)(=O)=O)CC1	30656836	GGVDDUMKQQYFAI-UHFFFAOYSA-N	300.428	0.551	0	40	DCAB	
CN(C)[C@@H](CNC(=O)CN1C(=O)CCC1=O)c1cccs1	38628944	JIDDAHKPJVFQEO-JTQLQIEISA-N	309.391	0.616	0	40	DCAB	
Cn1cc(S(=O)(=O)NCCCOC[C@@H]2CCCO2)cn1	40528071	OASFLLMQQCGRHC-NSHDSACASA-N	303.384	0.284	0	40	DCAB	
COC(=O)CNC(=O)c1cc(NC(=O)c2cccs2)n(C)n1	40768267	UXOPOLDKFNVYQU-UHFFFAOYSA-N	322.346	0.637	0	40	DCAB	
COc1ncccc1CNC(=O)[C@H]1CC(=O)N(CC2CC2)C1	44911954	NYUPZTGVZLLKTJ-ZDUSSCGKSA-N	303.362	0.965	0	40	DCAB	
O=C1CC[C@@H](C(=O)NCc2ccc(Cn3cncn3)cc2)CN1	47798880	XJEAPEOMSVHYML-CQSZACIVSA-N	313.361	0.469	0	40	DCAB	
CN(C)C1(CNC(=O)C[C@@H]2CCS(=O)(=O)C2)CCCC1	58380060	XIIUCLMFIYBOBQ-LBPRGKRZSA-N	302.440	0.802	0	40	DCAB	
C[C@@H]1C[C@H](OC(=O)CCN2C(=O)[C@H]3CCCC[C@H]3C2=O)C(=O)O1	61308635	WWAUVLAYXACZBH-WYUUTHIRSA-N	323.345	0.799	0	40	DCAB	
Cn1c(=O)n(CC(=O)NO[C@H]2CCCCO2)c2ccccc21	69415182	VIZJKEKFXGBQKD-AWEZNQCLSA-N	305.334	0.914	0	40	DCAB	
CCOc1cc(C)nc(N2CCN(C(=O)[C@@H]3CCOC3)CC2)n1	69513816	AVNMQZLISRKBFI-CYBMUJFWSA-N	320.393	0.869	0	40	DCAB	
COC[C@]1(C)NC(=O)N(C[C@@H](O)c2ccc(F)c(F)c2)C1=O	71186318	WKZPGFXVEQZEKR-RISCZKNCSA-N	314.288	0.955	0	40	DCAB	
C[C@@]1(C(=O)N2CCOCC2)CN(Cc2cccnc2)CCO1	72379449	AGDVRBSZJKMIPN-INIZCTEOSA-N	305.378	0.531	0	40	DCAB	
CNCC(=O)N1CC(c2cc(Nc3ncccn3)nc(C)n2)C1	72383036	SIYQBTRBNYRMQF-UHFFFAOYSA-N	313.365	0.464	0	40	DCAB	
CN1CCN(C[C@@H](O)CN(C)C(=O)Nc2ccccc2F)CC1	78871522	CJZSYTSABKEZQT-ZDUSSCGKSA-N	324.400	0.898	0	40	DCAB	
C[C@H](NC(=O)N[C@@H]1CC(=O)N([C@H]2C[C@H]2C)C1)c1cnn(C)c1	78996972	GCQMWQWCHFYTKK-DNIRFERGSA-N	305.382	0.790	0	40	DCAB	
Cc1cc(NC(=O)[C@H]2CCCO2)n([C@@H]2CCS(=O)(=O)C2)n1	84101980	LMVPPCAJZQLUEH-GHMZBOCLSA-N	313.379	0.669	0	40	DCAB	
CC[C@@H](CNC(=O)NC[C@@H]1CCS(=O)(=O)C1)N1CCCC1	89943400	AJGOAMAMZXWMCU-STQMWFEESA-N	317.455	0.595	0	40	DCAB	
Cc1ccccc1OCC(=O)N1CCN([C@H]2CCOC2=O)CC1	95394260	OPYOAGNSPOORDK-AWEZNQCLSA-N	318.373	0.834	0	40	DCAB	
CN(C)C1CN(S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)C1	95462093	VNZOTKIABXGFCE-UHFFFAOYSA-N	318.420	0.025	0	40	DCAB	
CN(C)C(=O)[C@H]1C[C@]2(CCCN(C(=O)c3ccno3)C2)CO1	96224841	UGOXOTNJVDPRSY-DOMZBBRYSA-N	307.350	0.774	0	40	DCAB	
O=C(CCN1CCN(Cc2cccnc2)CC1)N1CCOCC1	96485788	KQDFOYIBCLPDFG-UHFFFAOYSA-N	318.421	0.448	0	40	DCAB	
CN(CC(=O)NC1CC1)[C@H]1CCCN(CC(F)(F)F)C1=O	96486693	CJCKRNPNPHUKCH-JTQLQIEISA-N	307.316	0.750	0	40	DCAB	
O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)NCCN1CCCS1(=O)=O	106516992	ULEPOLYSTIVXNZ-AVGNSLFASA-N	300.424	0.964	0	40	DCAB	
COCCNC(=O)Cc1ccc(N(C)S(C)(=O)=O)cc1	225976295	ZELFMIZVWHKFOI-UHFFFAOYSA-N	300.380	0.388	0	40	DCAB	
COc1cc(=O)n(C)cc1C(=O)N[C@@H]1CC[C@@H]2OCCO[C@@H]2C1	253397737	FYIRRHNZUPQERG-SCDSUCTJSA-N	322.361	0.460	0	40	DCAB	
CN(C[C@]1(O)CCCN(c2cnccn2)C1)C(=O)c1cc[nH]n1	257200942	AFKJZOWLURHMCB-OAHLLOKOSA-N	316.365	0.303	0	40	DCAB	
Cc1cnn(C)c1CN1CC[C@@H](c2[nH]ncc2S(C)(=O)=O)C1	257270182	MTBZCQNVIZWDJM-LLVKDONJSA-N	323.422	0.845	0	40	DCAB	
Cc1cncc([C@H]2CCCN(C(=O)CN3C(=O)CNC3=O)C2)n1	257272226	NBNHYLBIXVBELD-NSHDSACASA-N	317.349	0.043	0	40	DCAB	
Cc1ccccc1CNC(=O)C(=O)NCCCN1CCOCC1	298122824	VEIBFGGMVJZLIQ-UHFFFAOYSA-N	319.405	0.450	0	40	DCAB	
CS(=O)(=O)NC[C@H]1CO[C@@H]2CN(Cc3ccco3)C[C@H]12	306125930	DFZYZQBNFIOADX-CYZMBNFOSA-N	300.380	0.276	0	40	DCAB	
Cc1cc(CN2Cc3ccnn3[C@@H](C(=O)N(C)C)C2)n(C)n1	306143646	YHSWLFVOZZKXCT-CQSZACIVSA-N	302.382	0.570	0	40	DCAB	
CN(C)C(=O)N1CCC(CNC(=O)c2cccn(C)c2=O)CC1	390831922	VZNPBXQFMUASJA-UHFFFAOYSA-N	320.393	0.509	0	40	DCAB	
O=C1CC[C@H](NC(=O)c2cnc(-c3cccnc3)s2)C(=O)N1	536438931	UYVOKJLLVOHMOY-VIFPVBQESA-N	316.342	0.740	0	40	DCAB	
O=C(NCc1nnnn1CC1CC1)N1CCC[C@@H]1[C@H]1CCCO1	567481147	CBGHCJANNGFMSZ-CHWSQXEVSA-N	320.397	0.936	0	40	DCAB	
CC(C)C(=O)N1CC2(C[C@H](OCC(=O)N(C)C)CS2)C1	575404135	QAWXUNHSCTUYPU-NSHDSACASA-N	300.424	0.834	0	40	DCAB	
CO[C@H]1[C@H](CNC(=O)CCn2nccc2C)COC[C@H]1OC	643585524	RKTUMDMVUYJZQF-NFAWXSAZSA-N	311.382	0.374	0	40	DCAB	
CC(C)(O)C1CN(C(=O)NC[C@@]23CNC[C@]2(C(F)(F)F)C3)C1	1551551648	QWRGPZZYPACLDN-CHWSQXEVSA-N	321.343	0.941	0	40	DCAB	
COCc1cn([C@H]2CCN(C(=O)NC3CCOCC3)C2)nn1	1565522332	MOUGRBUOSZVCPB-ZDUSSCGKSA-N	309.370	0.560	0	40	DCAB	
Cc1ccnc(N2C[C@@H]3CN(C(=O)c4cn(C)nn4)C[C@H]3C2)n1	1888843176	VZLWIYGIHVWIPN-RYUDHWBXSA-N	313.365	0.122	0	40	DCAB	
O=C(O)c1nc(-c2ccc(S(=O)(=O)O)cc2)[nH]c1C(=O)O	1648367	UKXQKFAGNJCMBL-UHFFFAOYSA-N	312.259	0.720	0	40	DCAB	
Cc1cc(C)n(CCCNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)O)n1	6922180	GXSOIEZNSLSJSW-RQJABVFESA-N	321.377	0.884	0	40	DCAB	
Nc1nccnc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2	6942774	AQIUTZPUECCERI-UHFFFAOYSA-N	315.285	0.870	0	40	DCAB	
CC(=O)c1cc(C(=O)O[C@@H](C)C(=O)N2CCNC2=O)n(C)c1	9750389	CEGVSTZGKZQFAZ-VIFPVBQESA-N	307.306	0.325	0	40	DCAB	
CC(=O)c1ccc(N2CCN(C(=O)CN(C)C(N)=O)CC2)cc1	12543593	CGJZHNZQSRRSIJ-UHFFFAOYSA-N	318.377	0.548	0	40	DCAB	
O=C(Cc1csc(NC(=O)[C@H]2CCC(=O)N2)n1)NC1CC1	12879545	SRGVVZKFVBXCAV-SECBINFHSA-N	308.363	0.181	0	40	DCAB	
CC(C)NC(=O)CN1CCN(Cc2nc(CC3CC3)no2)CC1	20775780	ZUGYUQZFYHYCHL-UHFFFAOYSA-N	321.425	0.664	0	40	DCAB	
Cc1[nH]ncc1CCCNC(=O)N1CCC(CC(N)=O)CC1	45539151	VCRCVWLJGQQRKF-UHFFFAOYSA-N	307.398	0.948	0	40	DCAB	
CC(=O)N1CCN(C(=O)c2c[nH]c3c(F)cccc3c2=O)CC1	49546939	UQXHTNLCTZOTGS-UHFFFAOYSA-N	317.320	0.972	0	40	DCAB	
COCCn1nc(C(=O)n2nc(N)c3ccccc32)ccc1=O	57963972	XAFMCNSAGAQMRF-UHFFFAOYSA-N	313.317	0.510	0	40	DCAB	
NC(=O)[C@@H]1CCN(C(=O)CCc2nc(-c3ccco3)no2)C1	65487891	NABDSPUWAJFUIA-SECBINFHSA-N	304.306	0.596	0	40	DCAB	
CCS(=O)(=O)NCCn1c(-c2ccccc2C)noc1=O	68052731	QORQTACDRWXQMV-UHFFFAOYSA-N	311.363	0.751	0	40	DCAB	
Cc1cnn(C[C@@H]2CCCN2Cc2cc(=O)n(C)c(=O)n2C)c1	70040111	WJLOTJXUAQECLP-ZDUSSCGKSA-N	317.393	0.254	0	40	DCAB	
O=Cc1cn(-c2ccccc2)nc1S(=O)(=O)N1CCOCC1	72193617	APMDZDUNUKLUAA-UHFFFAOYSA-N	321.358	0.706	0	40	DCAB	
C[C@@H]1CN(C(=O)CCc2cnn(C)c2)C[C@H]1N1CCOCC1	72300437	ZHDWCRNGKCMCQP-UKRRQHHQSA-N	306.410	0.532	0	40	DCAB	
CC(C)Cc1cc(C(=O)N2CCO[C@@](C)(C(N)=O)C2)n(C)n1	72379743	HZFZOHQFLGPMIY-OAHLLOKOSA-N	308.382	0.335	0	40	DCAB	
CNc1cnc(C[C@@H]2COCCN(Cc3noc(C)n3)C2)cn1	72388220	VYZDGBZAKWLMLT-LBPRGKRZSA-N	318.381	0.901	0	40	DCAB	
C[C@@H](O)CN1CCN(C(=O)c2ccc(CN(C)C)cc2)CC1	75603010	HXXIKKXXUHWOHN-CQSZACIVSA-N	305.422	0.887	0	40	DCAB	
Cc1nc(C)n(C[C@@H]2CCCCN2CCCS(N)(=O)=O)n1	75604497	ULOKSSVNZQRAKH-ZDUSSCGKSA-N	315.443	0.428	0	40	DCAB	
C[C@H]1CN=C(N2CCN(C[C@H](O)Cn3cccn3)CC2)S1	79497137	HDPNWYWAENKUIG-STQMWFEESA-N	309.439	0.353	0	40	DCAB	
C[C@@H]1NCCC[C@H]1NS(=O)(=O)c1ccc2c(c1)OCCO2	91496825	NJDQQIQXLPAJDM-CMPLNLGQSA-N	312.391	0.877	0	40	DCAB	
C[C@](NS(=O)(=O)c1ccccn1)(C(N)=O)c1ccccc1	95972587	ZTRXXRSDZOXLBX-CQSZACIVSA-N	305.359	0.761	0	40	DCAB	
O=C1NC[C@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C(=O)Nc2ccccc21	104028521	SCRYGNWYNGHETK-JBBSTSQOSA-N	314.297	0.393	0	40	DCAB	
O=C(NCCCN[C@@H]1CCS(=O)(=O)C1)C1CCCCC1	217345030	ADOOGJKDKSFSRL-CYBMUJFWSA-N	302.440	0.850	0	40	DCAB	
O=C1NCCN1C(=O)N1CCc2nc3ccccn3c(=O)c2C1	238878554	ORCOWJHVAUHMDG-UHFFFAOYSA-N	313.317	0.198	0	40	DCAB	
CNC(=O)[C@H]1CN(C(=O)C2CCSCC2)Cc2ccnn21	247927570	DZLYFHOSPWSPIS-GFCCVEGCSA-N	308.407	0.656	0	40	DCAB	
CN1C(=O)CO[C@H]2CCN(C(=O)CCc3ccnn3C)CC[C@@H]21	257210258	BTVGUBKCTUWBIK-KBPBESRZSA-N	320.393	0.201	0	40	DCAB	
COCC(=O)N1CC[C@H](Cc2cnc(-c3ccnn3C)cn2)C1	257239394	HPCKZKJVASUSBQ-GFCCVEGCSA-N	315.377	0.915	0	40	DCAB	
Cc1cc(-c2nccnc2C[C@@H]2CCN(S(C)(=O)=O)C2)[nH]n1	257240087	HRZHFMLPHOEILJ-NSHDSACASA-N	321.406	0.999	0	40	DCAB	
CCC(=O)N(C)[C@@H]1CCC[C@H](N2CCC(C(=O)O)CC2)[C@H]1O	257277036	NWFJBDLGIGXQBW-IPYPFGDCSA-N	312.410	0.933	0	40	DCAB	
CNC(=O)c1ccc(C2CCN([C@@H]3COC[C@H]3O)CC2)nc1	257313816	UUFSCWSTJBZKLP-HUUCEWRRSA-N	305.378	0.380	0	40	DCAB	
c1nc(N2CCN(c3ccc4nncn4n3)CC2)c2cn[nH]c2n1	301171554	KCMJRZJJENOTSG-UHFFFAOYSA-N	322.336	0.117	0	40	DCAB	
Cn1cc(C(=O)NC[C@@H]2CC(=O)N(Cc3ccccc3)C2)nn1	342142463	QEKYZVOZDPSQOQ-ZDUSSCGKSA-N	313.361	0.594	0	40	DCAB	
Cn1nccc1S(=O)(=O)NC[C@H](Cc1ccccn1)C(=O)O	548207614	KFZNZGMCWJMHBB-JTQLQIEISA-N	324.362	0.037	0	40	DCAB	
O=C(c1cc[nH]n1)N1C[C@H]2OCC[C@H]2[C@H](C(=O)N2CCCC2)C1	1565549957	KZHVLIWDSFXXDK-OUCADQQQSA-N	318.377	0.509	0	40	DCAB	
CC(=O)N1CCN(C(=O)CO)C[C@H](COc2ccccc2)C1	1848355110	CDMYGLMJCNESFY-CQSZACIVSA-N	306.362	0.365	0	40	DCAB	
O=C([C@H]1CN(c2ncc(F)cn2)CCO1)N1CCSCC1	1888835121	VQYCLWYTPASAES-LLVKDONJSA-N	312.370	0.396	0	40	DCAB	
O=C(Cn1cnc2ccccc2c1=O)N1CC(Cn2ccnc2)C1	1889206520	LDMVDBPZNNBCII-UHFFFAOYSA-N	323.356	0.752	0	40	DCAB	
CCOC(=O)[C@H](Sc1n[nH]c(=O)[nH]c1=O)c1ccccc1	116806	UUZFYUQGEKHKRL-SECBINFHSA-N	307.331	0.855	0	40	DCAB	
CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cnn(C)c2C)C1	2733746	WYYHCYHJBQFQBG-LLVKDONJSA-N	314.411	0.265	0	40	DCAB	
CCOC(=O)c1ccc(NC(=O)NCc2n[nH]c(=O)[nH]2)cc1	79067697	GVBYXGZCGYNRSN-UHFFFAOYSA-N	305.294	0.596	0	40	DCAB	
CC[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)Oc1ccccc1	10039857	PQVCILAARQCCHF-JQWIXIFHSA-N	307.350	0.934	0	40	DCAB	
O[C@@H](CN1CCN(Cc2ccccn2)CC1)Cn1cccn1	48290158	XHEKTVBALBOFLX-INIZCTEOSA-N	301.394	0.457	0	40	DCAB	
COc1ncccc1CNC(=O)N(C)[C@H]1CCS(=O)(=O)C1	44968815	QNYBIVAMCOYZDG-NSHDSACASA-N	313.379	0.419	0	40	DCAB	
O=C1[C@H]2[C@@H]3C[C@H]([C@H](O)[C@H]3O)[C@@H]2C(=O)N1c1cccc(Cl)c1	100927006	JHVMYMCZPFIKFZ-JIQZXMICSA-N	307.733	0.817	0	40	DCAB	
CN1N=C(C(=O)NCCC(=O)NC2CCCCC2)CCC1=O	48310725	CVADPAVVPIULQD-UHFFFAOYSA-N	308.382	0.550	0	40	DCAB	
CS(=O)(=O)N1CCC(NC(=O)NCc2cccnc2)CC1	29315912	ZFOIRDFORPIEQM-UHFFFAOYSA-N	312.395	0.305	0	40	DCAB	
Cc1cc([C@H]2CCCN2CC(=O)N2CCC(C(N)=O)CC2)on1	48303790	LHAJLXDLIWXEGX-CYBMUJFWSA-N	320.393	0.844	0	40	DCAB	
COC[C@@H](C)NC(=O)CN(c1ccc(F)cc1)S(C)(=O)=O	408606641	LDMVNZRAVALKTH-SNVBAGLBSA-N	318.370	0.743	0	40	DCAB	
NC(=O)[C@@H]1CCCN(C(=S)NCc2ccc3c(c2)OCO3)C1	13685122	IOAVDEHWJRUWNX-LLVKDONJSA-N	321.402	0.987	0	40	DCAB	
NS(=O)(=O)c1cccc(NC(=O)CSc2ncn[nH]2)c1	7141309	XAGRJZVDYDPGQE-UHFFFAOYSA-N	313.364	0.183	0	40	DCAB	
CCNC(=O)C1=CC(c2ccccc2OC)=NS(=O)(=O)N1C	20608884	QFAYWIUOUPUBEE-UHFFFAOYSA-N	323.374	0.695	0	40	DCAB	
Cc1cc(F)c(S(=O)(=O)N[C@@H]2CC(=O)N(C)C2)cc1F	96475476	DKYSXBMBOAHNPR-MRVPVSSYSA-N	304.318	0.782	0	40	DCAB	
CCNC(=O)[C@@H](C)NC(=O)C1=NN(c2ccccc2)C(=O)CC1	8267646	CISRVUMVMFNTLF-LLVKDONJSA-N	316.361	0.810	0	40	DCAB	
Cc1cc(N(C)C)nc(N2CCN(Cc3nccn3C)CC2)n1	69444473	LPEVMXCCHSNEMH-UHFFFAOYSA-N	315.425	0.907	0	40	DCAB	
COC(=O)c1ccc(CNC(=O)Cn2ccccc2=O)cc1	17477484	MOAFUONJGXIBSF-UHFFFAOYSA-N	300.314	0.951	0	40	DCAB	
CN1CCO[C@H](CNCC(=O)N2CCO[C@H]3CCCC[C@@H]32)C1	72267852	SPAXYPUKEAVQDT-ILXRZTDVSA-N	311.426	0.077	0	40	DCAB	
CCc1n[nH]c([C@H]2CN(C(=O)c3cnn(C)c3C)CCO2)n1	89289799	WNYVZDJCFVTIRV-LLVKDONJSA-N	304.354	0.623	0	40	DCAB	
C[C@@H](Sc1ccccn1)C(=O)NC[C@@H]1CN2CCN1CC2	89478599	MMKXNMGCGGRGMO-CHWSQXEVSA-N	306.435	0.678	0	40	DCAB	
COc1ccnc(N2CCO[C@@H](Cn3nc(C)nc3C)C2)n1	75128652	UTSIDYBDQPVENZ-GFCCVEGCSA-N	304.354	0.599	0	40	DCAB	
O=C(COc1ccc(-n2cnnn2)cc1)NCc1cccnc1	27976031	FDOSRWTYNBXHHQ-UHFFFAOYSA-N	310.317	0.753	0	40	DCAB	
OCc1ccc(CN2CC[C@H](Nc3ccc4nccn4n3)C2)o1	548678041	XWTCSAUNZLNWPA-LBPRGKRZSA-N	313.361	1.501	0	40	DCAB	
COCc1ccccc1S(=O)(=O)N1CCO[C@@H](C(=O)O)C1	516851640	WZJDYFWOFNAEGT-LLVKDONJSA-N	315.347	0.307	0	40	DCAB	
C[C@]1(NC(=S)NCCCCCCN)CCS(=O)(=O)C1	40167852	GEJKSDUZVNQXII-LBPRGKRZSA-N	307.485	0.547	0	40	DCAB	
CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)O[C@H]1CC(=O)NC1=O	40448863	SNZJUSWCTUVMKZ-BDAKNGLRSA-N	312.322	0.344	0	40	DCAB	
C[C@H]1C[C@H](N2CCOCC2)CN1C(=O)N[C@H](C)Cn1cncn1	332811319	LUFQARYKAYLRSV-RDBSUJKOSA-N	322.413	0.171	0	40	DCAB	
C[C@H](O)C(=O)N[C@H](Cc1ccccc1)C(=O)O[C@@H](C)C(=O)O	248322232	VXOYTAOAYPXHKM-JBLDHEPKSA-N	309.318	0.111	0	40	DCAB	
COCCC(=O)N1CCC2(CC1)CN(C(C)=O)[C@@](C)(CO)C2	257207676	BISPDZPHZZXRQY-OAHLLOKOSA-N	312.410	0.635	0	40	DCAB	
CN(C)c1ncccc1O[C@H]1CCN(S(=O)(=O)N(C)C)C1	252509080	YCCOAFVIDOUDKW-NSHDSACASA-N	314.411	0.407	0	40	DCAB	
CC1(C)OCC2(CO1)CN(C(=O)c1cnn3c1OCCC3)C2	90583994	YDQANFVTGINPMS-UHFFFAOYSA-N	307.350	0.891	0	40	DCAB	
CO[C@H]1CN(C(=O)/C=C/c2cnc[nH]2)C[C@@H]1CC(=O)N(C)C	585290049	ZKIQGSZTOWEYRM-JQBPPHQNSA-N	306.366	0.375	0	40	DCAB	
CNC(=O)CC[C@@]1(O)CCCN(C(=O)CCc2cccnc2)C1	585277077	JTXFNVSYDOHGKX-KRWDZBQOSA-N	319.405	0.894	0	40	DCAB	
COC[C@@H]1CCn2nccc2CN1C(=O)Cc1ccn(C)n1	585098062	SYGKMGBTVLURPW-AWEZNQCLSA-N	303.366	0.607	0	40	DCAB	
O[C@H]1[C@H](NCc2ccccc2F)[C@H]2CO[C@H](O2)[C@@H]1n1cccn1	952844905	RXZQYLLURACWGT-DGXTUMSLSA-N	319.336	0.838	0	40	DCAB	biogenic,in-vitro
Cc1csc(C(=O)NCCOCCN2C(=O)CCC2=O)c1	575606819	UGYPKVSINTZBKU-UHFFFAOYSA-N	310.375	0.952	0	40	DCAB	
Cc1ccc2nc(COC(=O)c3nccnc3N)cc(=O)n2c1	5216943	RPNIDYACNPZRKC-UHFFFAOYSA-N	311.301	0.732	0	40	DCAB	
CS(=O)(=O)N1CC[C@@H](Cc2nccnc2-c2ncc[nH]2)C1	2037666351	OZDARZFYWZOBDU-JTQLQIEISA-N	307.379	0.691	0	40	DCAB	
CN(C)S(=O)(=O)NC[C@H]1CC(=O)N(Cc2ccccc2)C1	9037678	MKQGETVZXXYFFN-CYBMUJFWSA-N	311.407	0.431	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CCC[C@H]2CN)cc1OC	20182666	RKCQBGCSUCIEOV-JTQLQIEISA-N	300.380	0.816	0	40	DCAB	
C/C(NCCCO)=C1/C(=O)NC(=O)N(c2ccccc2)C1=O	20290145	KDSZHZLKZDWOCE-ZRDIBKRKSA-N	303.318	0.515	0	40	DCAB	
CN(C(=O)[C@@H]1COc2ccccc2C1)[C@H]1CCS(=O)(=O)C1	40473661	DQTHIPGNIRBIMU-STQMWFEESA-N	309.387	0.883	0	40	DCAB	
CNS(=O)(=O)c1ccc(CNC(=O)c2cnccn2)cc1	40498975	COTRPAKCIPIHKR-UHFFFAOYSA-N	306.347	0.315	0	40	DCAB	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4096262	GZSDZJZIZBGBON-HUXDRDGTSA-N	318.410	0.264	0	40	DCAB	biogenic,in-vitro
CC(=O)[C@@H](C)n1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12	4370682	AELUEAIIYAOXRK-SECBINFHSA-N	317.349	0.453	0	40	DCAB	
CC(=O)Nc1ccc(S(=O)(=O)NCCc2c[nH]cn2)cc1	6692610	BHZUAWKMFDORED-UHFFFAOYSA-N	308.363	0.889	0	40	DCAB	
O=C(c1ccccc1)N1CCN(c2ccc3nnnn3n2)CC1	8855923	OZETUVNZZYCHJV-UHFFFAOYSA-N	309.333	0.482	0	40	DCAB	
CC(C)=C1N=C2NC(=O)C[C@@H](C(=O)Nc3ccncc3)N2N1	14607196	KMWYBARQANUYFX-JTQLQIEISA-N	300.322	0.336	0	40	DCAB	
Cc1nnc(NC(=O)Cn2nc3n(c2=O)CCCCC3)s1	30612339	JRVUZQVNIZZHKU-UHFFFAOYSA-N	308.367	0.570	0	40	DCAB	
CCN(CC(=O)NCCO)S(=O)(=O)c1ccc(Cl)cc1	39986759	NIUPVMRPUIWLDK-UHFFFAOYSA-N	320.798	0.459	0	40	DCAB	
CC1(C)Cc2cccc(OCC(=O)N3CCNC(=O)C3)c2O1	46867380	DWWHOELXIRKIKW-UHFFFAOYSA-N	304.346	0.737	0	40	DCAB	
O=C(NC[C@@H](O)CN1CCc2ccccc2C1)Nc1cn[nH]c1	48249673	FFHAZCPCIIWGIV-OAHLLOKOSA-N	315.377	0.950	0	40	DCAB	
NC(=O)NCCC(=O)N1CCC[C@@H]1c1nnc2n1CCCCC2	48355905	QKBLTKFVNQAUEI-LLVKDONJSA-N	320.397	0.726	0	40	DCAB	
C[C@H](NC(=O)COc1ccc(N2CCCC2=O)cc1)C(N)=O	53331324	SYIVLQINLWIDMV-JTQLQIEISA-N	305.334	0.182	0	40	DCAB	
Cc1nc(C)c(C(=O)NCCn2nc3ccccn3c2=O)s1	57240254	DLMIGQOXXOPCAO-UHFFFAOYSA-N	317.374	0.999	0	40	DCAB	
CCS(=O)(=O)NCCNC(=O)C1CCN(CC(C)C)CC1	63644678	SNKZGQLCSOTPHA-UHFFFAOYSA-N	319.471	0.410	0	40	DCAB	
C[C@H](CN1CCOCC1)NC[C@H](O)c1ccc2c(c1)OCO2	69161054	WDLJDQFEIVQJCA-OCCSQVGLSA-N	308.378	0.759	0	40	DCAB	
COc1ccc(COCC(=O)N2CCC[C@H](C(N)=O)C2)cc1	69517491	CNTSFHJOFNIFFT-ZDUSSCGKSA-N	306.362	0.936	0	40	DCAB	
CC(C)(C)OC(=O)N1CC(NS(=O)(=O)c2cccnc2)C1	71914017	VMAGUJUDYGXBEQ-UHFFFAOYSA-N	313.379	0.979	0	40	DCAB	
COC(=O)[C@@H](O)CNc1ccc2nnc(C(F)(F)F)n2n1	96011333	WZYVAZVPDIHXON-YFKPBYRVSA-N	305.216	0.089	0	40	DCAB	
CC(C)NC(=O)N1CCN(C(=O)C(C)C)C[C@]2(CNC(=O)C2)C1	96143383	RSUIQIHLNZEFEH-INIZCTEOSA-N	324.425	0.411	0	40	DCAB	
CC(=O)NCC(=O)N1CCC2(CCCN(CC3CC3)C2=O)CC1	108534404	PTIMXULQERXSAP-UHFFFAOYSA-N	321.421	0.764	0	40	DCAB	
CCNC(=O)CN1CCCN(C(=O)c2cc(CC)ccn2)CC1	180773375	SAZPIRNWZVHAOF-UHFFFAOYSA-N	318.421	0.928	0	40	DCAB	
Cc1ccc(O[C@H]2CCCN(C(=O)[C@H]3CC(=O)N(C)C3)C2)nn1	225465278	UMEMUEZKOPDATC-STQMWFEESA-N	318.377	0.633	0	40	DCAB	
CCn1nccc1C(=O)NCc1nc(-c2ccc[nH]c2=O)no1	225804803	IIKIWUKKMSEFDH-UHFFFAOYSA-N	314.305	0.571	0	40	DCAB	
COCCNC(=O)Cn1cc(COc2ccc(F)cc2)nn1	227160856	CKNYYUWBGUEADF-UHFFFAOYSA-N	308.313	0.759	0	40	DCAB	
CCN1CCN(c2ncnc3c2cnn3C2CCNCC2)CC1	228935667	CBGTYHICEOUZPB-UHFFFAOYSA-N	315.425	0.893	0	40	DCAB	
CNc1ncccc1CN1CCN(C)C[C@@H](C(=O)N(C)C)C1	257210633	BVNPQQQCLSDGMX-CQSZACIVSA-N	305.426	0.575	0	40	DCAB	
CN(C)C(=O)[C@H]1CN(C(=O)CCc2ccccc2)CCN1C	257286863	PNJHBMZTPXPQDH-OAHLLOKOSA-N	303.406	0.850	0	40	DCAB	
O=C([C@H]1CCS(=O)(=O)C1)N1CCC(c2cnccn2)CC1	257298124	RKGMBIUHJIGCRP-LBPRGKRZSA-N	309.391	0.617	0	40	DCAB	
O=C(O)c1coc(C(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)c1	262416077	ZCNFWBLIAVHULJ-JTQLQIEISA-N	313.331	0.770	0	40	DCAB	
CCOc1cccc(N2CCN(C[C@@](C)(O)C(C)=O)CC2)n1	331297629	DAHXKKLIXXRGDT-MRXNPFEDSA-N	307.394	0.942	0	40	DCAB	
O=C(C[S@@](=O)c1ccc2[nH]ncc2c1)NC[C@@H]1CCCO1	566784279	QZKPABVWCMXOPS-WIUDPPPLSA-N	307.375	0.966	0	40	DCAB	
CC(=O)N1C[C@H](O)C[C@H]1C(=O)N1CCC[C@@H]2OC(C)(C)C[C@@H]21	585283412	APTTVANXRGROBS-RFGFWPKPSA-N	310.394	0.527	0	40	DCAB	
O[C@H]1CO[C@H](Cn2cc(C3CC3)nn2)[C@@H]1NC1CCOCC1	1549160245	BQCGCIYHHQSJBE-RRFJBIMHSA-N	308.382	0.052	0	40	DCAB	
CN1CCC(CC(=O)N2CCC[C@@H](CCNCC(N)=O)C2)CC1	1568068928	IBNMKJWVSJFMLP-HNNXBMFYSA-N	324.469	0.422	0	40	DCAB	
O=C([C@H]1CN(c2ccc3nccn3n2)CCO1)N1CCCC1	1888854730	YZRYQZODZALTHC-GFCCVEGCSA-N	301.350	0.557	0	40	DCAB	
Cc1ncnc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1C	1888860327	YTKSRSWLIJOFJM-UHFFFAOYSA-N	306.347	0.993	0	40	DCAB	
CNC(=O)[C@]1(n2cccn2)CCCN(C(=O)c2ccncc2)C1	2055771813	AUVXEJLAQJWECN-INIZCTEOSA-N	313.361	0.656	0	40	DCAB	
COc1cc([C@H]2CC3(C)NC(=O)C2C(=O)N3)cc(OC)c1OC	1864264	RMOFNLPICOFCTQ-KADTZOLHSA-N	320.345	0.778	0	40	DCAB	biogenic
COc1ccc([C@@H]2NC(=O)NC3=C2C(=O)N(C)C3)cc1OC	4854760	LXZIUKBDDPDSDE-ZDUSSCGKSA-N	303.318	0.784	0	40	DCAB	biogenic
O=C(Nc1nnnn1CCOC(=O)C(F)(F)F)C(F)(F)F	5725092	NAPLGXJFPXHJJK-UHFFFAOYSA-N	321.137	0.279	0	40	DCAB	
Cn1c(SCC(=O)N2CCNC2=O)nnc1-c1ccco1	5862614	MFKXKYGYWUZHLG-UHFFFAOYSA-N	307.335	0.719	0	40	DCAB	
C[C@H]1CN(C(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)CCO1	11497678	BRDGHHVSETXHOZ-NSHDSACASA-N	324.402	0.870	0	40	DCAB	
Cn1cc(CN2CCc3c(N)nc(N4CCCC4)nc3C2)cn1	12338383	GUTADCHWCNSZPU-UHFFFAOYSA-N	313.409	0.951	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H](Cn2nnc(-c3ccccn3)n2)C1	12471349	RLXGQFCUMQOOFN-LLVKDONJSA-N	322.394	0.407	0	40	DCAB	
O=C(C[C@@H]1CSc2nccc(=O)n21)NCc1ccccn1	12666847	USEFTCBNCQSILA-LLVKDONJSA-N	302.359	0.992	0	40	DCAB	
NC(=O)C1CCN(C(=O)CN2CCc3sccc3C2)CC1	22549780	LAOZCGUMWNTRDI-UHFFFAOYSA-N	307.419	0.830	0	40	DCAB	
CC(C)NC(=O)NC(=O)[C@H](C)N1CCN(c2ccccn2)CC1	24572826	XPYDVJBDXBOPPI-ZDUSSCGKSA-N	319.409	0.826	0	40	DCAB	
COc1ccc(CN(CC(N)=O)[C@H]2CCS(=O)(=O)C2)cc1	27648968	NISYEPFFMGZQCT-LBPRGKRZSA-N	312.391	0.170	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1cccnc1N1CCCC1	40468066	WNSSKNGXPPXPEG-NSHDSACASA-N	309.391	0.599	0	40	DCAB	
C[C@@H](Cn1ccnc1)NC(=O)[C@@H]1CCCCN1S(C)(=O)=O	42535746	JESBOMOVLKLFAM-RYUDHWBXSA-N	314.411	0.202	0	40	DCAB	
Cc1nc(-c2cccs2)sc1C(=O)NC(C(N)=O)C(N)=O	42788986	KDPCBKRSLRATSJ-UHFFFAOYSA-N	324.387	0.249	0	40	DCAB	
C[C@H](Cn1cccn1)NC(=O)N1CCN(c2ncccn2)CC1	46465504	FAZSIHJZNJEYOX-CYBMUJFWSA-N	315.381	0.593	0	40	DCAB	
CN(C)S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)NC1CC1	58278908	OZWHKMCWNBZGMP-CYBMUJFWSA-N	311.407	0.272	0	40	DCAB	
NC(=O)[C@@H](NC(=O)Cn1c(=O)[nH]c2ccccc21)c1ccccc1	65490209	CPLSPABECMUKBM-HNNXBMFYSA-N	324.340	0.672	0	40	DCAB	
CC(C)CCC(=O)NCC(=O)N1CCN(c2cnccn2)CC1	69619535	IYVAVSLOKIJPKK-UHFFFAOYSA-N	319.409	0.678	0	40	DCAB	
CCc1nnc2n1CCN([C@@H](C)C(=O)Nc1cc(C)no1)C2	69849064	ITDUAYNODALISV-JTQLQIEISA-N	304.354	0.980	0	40	DCAB	
O=C(Cn1nc2ccccn2c1=O)N1CCN2CCCC[C@H]2C1	71839841	BDDBCKUCCXYGBM-ZDUSSCGKSA-N	315.377	0.193	0	40	DCAB	
O=C(C1CC1)N1CCC[C@@H]1Cn1nnn(-c2cccs2)c1=O	72325111	GAMSCBIIARQBGA-LLVKDONJSA-N	319.390	0.892	0	40	DCAB	
CNc1cncc([C@H]2CCCN2S(=O)(=O)c2cn[nH]c2)n1	72386283	AFTXZZDNEIAJNP-LLVKDONJSA-N	308.367	0.767	0	40	DCAB	
Cn1ncc(N2CCN(Cc3ccon3)CC2)c(Cl)c1=O	78451633	ZYIKCNFOUZUION-UHFFFAOYSA-N	309.757	0.744	0	40	DCAB	
CCc1n[nH]c([C@@H]2CN(Cc3nc(CCOC)no3)CCO2)n1	78892626	ZAHWNONLWTVLTL-JTQLQIEISA-N	322.369	0.513	0	40	DCAB	
Cc1oc2ncn(C)c(=O)c2c1C(=O)N1C[C@@H](C)[C@@H](N(C)C)C1	89534334	LMAVWQJLOLKSMA-KOLCDFICSA-N	318.377	0.857	0	40	DCAB	
Cn1ccnc1CN1C[C@@H](NC(=O)C2CCC2)[C@H]2COC[C@H]21	96185128	CKZCRASKDATBRL-MGPQQGTHSA-N	304.394	0.536	0	40	DCAB	
CCN1C(=O)C[C@@H](c2cnn(C)c2)C12CCN(CCO)CC2	96261223	UGIOBECWUTUZNI-AWEZNQCLSA-N	306.410	0.583	0	40	DCAB	
Cc1nnnn1[C@H](Cc1ccc(F)cc1)C(=O)NCCCO	97367477	ZYTLMFQWBWBLQB-CYBMUJFWSA-N	307.329	0.403	0	40	DCAB	
CN(C[C@@H]1CCCC[C@H]1O)C(=O)NC[C@@H]1CN2CCN1CC2	195555407	FPZNLTJOYRMHSN-RRFJBIMHSA-N	310.442	0.179	0	40	DCAB	
Cc1ccc(O[C@H]2CCCN(C(=O)[C@@H]3CCC(=O)N3)C2)nn1	225459373	QQBZECNLPXWLQG-RYUDHWBXSA-N	304.350	0.433	0	40	DCAB	
CC1(C)[C@H]2CC[C@@]1(C)[C@@H](N(CCO)CCO)[C@@H]2NCCO	226337375	ZYCSCYZDDHQTMB-FQLMCAECSA-N	300.443	0.048	0	40	DCAB	
O=C(CN1CCOCC1)N1C[C@@H](O)[C@H](Oc2cccc(F)c2)C1	257263969	LSHQVXJJDQEDPH-HUUCEWRRSA-N	324.352	0.108	0	40	DCAB	
CC(C)c1cc(C(=O)NCc2cn(CC(=O)O)nn2)n(C)n1	262847411	WCGBDYVWMPDTFJ-UHFFFAOYSA-N	306.326	0.150	0	40	DCAB	
CCOc1cccc(CNC(=O)c2nc(N)nc(N(C)C)n2)c1	561153574	JEJRFXSSUYXTEF-UHFFFAOYSA-N	316.365	0.849	0	40	DCAB	
Cn1c(O)nc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1=O	952987948	ZWLQQWCPVGZPED-UHFFFAOYSA-N	310.354	0.543	0	40	DCAB	
Cc1ncc(C(=O)N(C)C[C@H]2OCC[C@H]2c2nc[nH]n2)c(C)n1	1551457790	APRKZLYJDFKZSL-DGCLKSJQSA-N	316.365	0.856	0	40	DCAB	
Cc1cc(C(=O)N2CCO[C@H](c3cnccn3)C2)nc(O)n1	1848355452	PVBWXTMARVWCCK-LBPRGKRZSA-N	301.306	0.494	0	40	DCAB	
O=C(C[C@@H]1CSc2nccc(=O)n21)O[C@@H]1CCCNC1=O	1848985607	ADQVNNSDDYVDTQ-RKDXNWHRSA-N	309.347	0.102	0	40	DCAB	
COc1ccnc(N2C[C@@H]3CN(c4ncncc4F)C[C@H]3C2)n1	1888842983	XDHWQVCHGNWMJV-QWRGUYRKSA-N	316.340	0.987	0	40	DCAB	
COc1nccnc1N1CCC(NS(=O)(=O)C2CC2)CC1	1889109977	IFEBQMSDVLFRCQ-UHFFFAOYSA-N	312.395	0.536	0	40	DCAB	
Cc1cnc(C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)c(F)c1	1889134497	YMEJOOUPAOQKFJ-ZDUSSCGKSA-N	321.352	0.993	0	40	DCAB	
CN(C)c1ccc(N2CCN([C@H]3CCCC[C@@H]3O)CC2)nn1	2087121390	HVFRPDBPHFTLTN-KBPBESRZSA-N	305.426	0.968	0	40	DCAB	
CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H](O)C2	488597	WTQYWNWRJNXDEG-DGXTUMSLSA-N	305.374	0.902	0	40	DCAB	biogenic
COCCn1nnnc1CN1[C@H]2CCC[C@@H]1CC(NC(C)=O)C2	4409360	WCMYUVDBWAGWPL-AGUYFDCRSA-N	322.413	0.341	0	40	DCAB	
CCS(=O)(=O)NCc1nnnn1-c1ccc(F)c(F)c1	9571212	AONRKGQXOXVUKE-UHFFFAOYSA-N	303.294	0.380	0	40	DCAB	
CCNC(=O)[C@@H](C)NC(=O)c1ccccc1NS(C)(=O)=O	12532594	KYLQCGNNBMBLCQ-SECBINFHSA-N	313.379	0.313	0	40	DCAB	
CN(C)[C@@H](CNc1nn(C)c(=O)n(C)c1=O)c1ccccc1	12750340	ZMLFLLQUBWHDGK-LBPRGKRZSA-N	303.366	0.194	0	40	DCAB	
COc1cccc([C@@H]2CC(=O)Nc3c2c(=O)[nH]c2ncnn32)c1	13544200	SAHLSUNCFGLPFM-JTQLQIEISA-N	311.301	0.900	0	40	DCAB	
COc1ccc(OC)c(S(=O)(=O)NCc2cnn(C)c2)c1	14249197	FUXTYHISJBYGAC-UHFFFAOYSA-N	311.363	0.916	0	40	DCAB	
NC(=O)CCN1CCN(S(=O)(=O)c2cccc(F)c2)CC1	22910746	KVJDMFFCFSHDBQ-UHFFFAOYSA-N	315.370	0.007	0	40	DCAB	
C[C@@H]1CN(C(=O)Cn2nc(-c3ccccc3)oc2=O)CCO1	40477911	SFDZNEGXRZJZSJ-LLVKDONJSA-N	303.318	0.751	0	40	DCAB	
CN(Cc1ccncc1)C(=O)[C@@H]1CCCN(S(C)(=O)=O)C1	42392614	HABCQXURBGDGBM-CYBMUJFWSA-N	311.407	0.712	0	40	DCAB	
CS(=O)(=O)NCCCNC(=O)c1cncn1-c1ccccc1	44706581	MUCZJRDWKKNYOC-UHFFFAOYSA-N	322.390	0.541	0	40	DCAB	
CN(C)C(=O)C1CCN(Cc2nnnn2-c2ccccc2)CC1	44871649	PCFSNPWTAQZYIV-UHFFFAOYSA-N	314.393	0.963	0	40	DCAB	
NC(=O)[C@@H]1CCCN(C(=O)[C@@H]2Cc3ccccc3C(=O)O2)C1	44893717	GJTPHPIIUOUKFK-YPMHNXCESA-N	302.330	0.492	0	40	DCAB	
C[C@@H](CNC(=O)CCNS(C)(=O)=O)N(C)c1ccccc1	44941541	GJSLPTJKBXFYQR-LBPRGKRZSA-N	313.423	0.567	0	40	DCAB	
O=C(CCN1CCN(C(=O)[C@@H]2CCCO2)CC1)N1CCCCC1	46502682	BGNULIHQPYCTET-HNNXBMFYSA-N	323.437	0.712	0	40	DCAB	
CCN(C[C@H]1CCOC1)C(=O)[C@@H]1CCCN1S(C)(=O)=O	48262804	WUAIDQQOEFABMX-NEPJUHHUSA-N	304.412	0.295	0	40	DCAB	
CS(=O)(=O)NC1CCN(C(=O)c2cn3ccccc3n2)CC1	54483775	NVEPCXLXYOTCBZ-UHFFFAOYSA-N	322.390	0.488	0	40	DCAB	
COc1ccc(NC(=O)[C@@H](CC(C)C)NS(C)(=O)=O)cn1	55544675	SSBMZHOHHRCLDI-LLVKDONJSA-N	315.395	0.993	0	40	DCAB	
Cc1cc2nc(SCC(=O)N3CCOCC3)n(C)c(=O)c2[nH]1	57522147	FDWALLMJSWTVMW-UHFFFAOYSA-N	322.390	0.521	0	40	DCAB	
C[C@H]1CN(C[C@H](O)Cn2nnnc2-c2ccccn2)C[C@@H](C)O1	66738332	TUPMEEGWQYWOAO-XQQFMLRXSA-N	318.381	0.205	0	40	DCAB	
C[C@H]1CN(Cc2nnnn2C2CC2)CCN1Cc1nccn1C	69444234	ONSGNELVTQOVES-LBPRGKRZSA-N	316.413	0.448	0	40	DCAB	
CN(CC(N)=O)C(=O)[C@H](c1ccccc1)N1CCSCC1	69516089	AMPZGCJGTPKEOY-AWEZNQCLSA-N	307.419	0.720	0	40	DCAB	
Cc1ccc(N2CCC[C@@H](NCC(=O)NCC3CC3)C2)nn1	69921078	PGIAMHBDLPXCMV-CQSZACIVSA-N	303.410	0.870	0	40	DCAB	
CC(C)CCS(=O)(=O)CC(=O)N1C[C@@H](C(N)=O)CC[C@@H]1C	71829545	BFOGTBWNOFOMDL-RYUDHWBXSA-N	318.439	0.560	0	40	DCAB	
CC(C)c1nc2n(n1)C[C@H](NCc1nnnn1C1CC1)CC2	71871819	MPMSACIHWGFBGK-SNVBAGLBSA-N	302.386	0.828	0	40	DCAB	
CCC(=O)N[C@H]1CCCN(C(=O)Nc2cccn(C)c2=O)C1	71920113	CUYIKGKLHBIXLT-NSHDSACASA-N	306.366	0.908	0	40	DCAB	
C[C@]1(C(=O)N2CCOCC2)CN(CC2CCOCC2)CCO1	72379827	QXMZEDRJMHIVIE-MRXNPFEDSA-N	312.410	0.363	0	40	DCAB	
Cc1n[nH]c([C@@H]2CN(CC(=O)NCc3ccccn3)CCO2)n1	76048090	IJJCVGWJNLRWRC-ZDUSSCGKSA-N	316.365	0.198	0	40	DCAB	
CCN(CC)C(=O)[C@H](C)N1CCC[C@H]([C@@]2(C)NC(=O)NC2=O)C1	76059305	HQFVOSOXLBMAQP-MQIPJXDCSA-N	324.425	0.553	0	40	DCAB	
CC[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1NCc1nccn1C	84736438	GKGDHGPPHPNFDR-NEPJUHHUSA-N	300.428	0.570	0	40	DCAB	
Cc1noc(C)c1CC(=O)N1CCN(C[C@@H](O)C2CC2)CC1	85436700	VWWGAAWKGXHONP-OAHLLOKOSA-N	307.394	0.749	0	40	DCAB	
O=c1[nH]c(Cn2nc3ccccn3c2=O)nc2cc(F)ccc12	97085256	SEUFRAVCGGMWRV-UHFFFAOYSA-N	311.276	0.920	0	40	DCAB	
C[C@H]1CN([C@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)CCO1	103505205	FNTAFAAVKJGXIU-VHSXEESVSA-N	304.350	0.904	0	40	DCAB	
CCO[C@@H]1[C@H]2CC[C@H]1N(S(=O)(=O)c1cn(C)cn1)CCO2	107720416	YIPOPFPYCWTQHZ-WZRBSPASSA-N	315.395	0.377	0	40	DCAB	
CCC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1N(C=O)Cc1ccccc1	217410427	QBKJSZMRVCWABV-ZIAGYGMSSA-N	324.402	0.337	0	40	DCAB	
CC1(C)CC(N[C@@H]2CCS(=O)(=O)C2)CC(C)(C)N1C=O	225705211	KCKSDKRZGUSSLU-LLVKDONJSA-N	302.440	0.941	0	40	DCAB	
Cc1c[nH]c([C@@H]2COCCN2S(=O)(=O)c2cn(C)cn2)n1	257248861	JFNGFYRPHWPUDR-JTQLQIEISA-N	311.367	0.214	0	40	DCAB	
C[C@@H](C(=O)NCCn1cccc1)n1nc2c(cc1=O)CCC2	575620920	UMBMSFYZAVYXFF-LBPRGKRZSA-N	300.362	0.911	0	40	DCAB	
COc1cc(OC)nc(N2CCC[C@@H](NS(C)(=O)=O)C2)n1	672163298	CHAQNOFQNYKIDB-SECBINFHSA-N	316.383	0.012	0	40	DCAB	
CN(C)C(=O)CCNC(=O)N[C@H]1CCN(c2ccccc2)C1=O	78593247	CYUUWOAHWLPSKR-ZDUSSCGKSA-N	318.377	0.569	0	40	DCAB	
NC(=O)C1CCN(CCCNC(=O)Nc2nncs2)CC1	47497696	WZYSWMFHDGMKHQ-UHFFFAOYSA-N	312.399	0.247	0	40	DCAB	
CC1(C)O[C@@H]2O[C@H]([C@H](O)CO)[C@@H](OC(=O)c3ccccc3)[C@H]2O1	8700280	FVMGHHSPTSHJCW-HVNMYJMUSA-N	324.329	0.442	0	40	DCAB	
CC(C)OCCCNC(=O)N1CCC[C@@H](NS(C)(=O)=O)C1	43062288	CAEPBYWPFWXCML-GFCCVEGCSA-N	321.443	0.525	0	40	DCAB	
CC(C)NC(=O)NC[C@]1(COc2cccnc2)C[C@H](O)[C@H](O)C1	107430707	GZLPOXNXSCUAGI-MIFYACCESA-N	323.393	0.670	0	40	DCAB	biogenic,in-vitro
Cc1cc(C)c(CNC(=O)[C@H]2CC(=O)N(CC3CC3)C2)c(=O)[nH]1	72277098	YQBOGHPPIXTBLP-ZDUSSCGKSA-N	317.389	0.866	0	40	DCAB	
O=C1CCCN1CCCSc1nnnn1C[C@H]1CCCO1	58023336	RKNYOLJAXNIVBG-LLVKDONJSA-N	311.411	0.957	0	40	DCAB	
Cn1ccs/c1=N\C(=O)CN1C(=O)N[C@](C)(C2CC2)C1=O	23224397	HBUKTRFPLJRTHD-NXXVSJRMSA-N	308.363	0.234	0	40	DCAB	
O=C1OCC[C@H]1N1CCN(S(=O)(=O)Cc2ccccc2)CC1	12790402	CWBMMDPDOIAHQE-CQSZACIVSA-N	324.402	0.450	0	40	DCAB	
COCCNS(=O)(=O)CCn1ccc2ccccc2c1=O	12943277	TVAYLHCBNBCERU-UHFFFAOYSA-N	310.375	0.567	0	40	DCAB	
CN1CCCN(C(=O)N[C@H]2CCCN(c3ncccn3)C2)CC1	65440479	IBNUTMCYOMSABI-AWEZNQCLSA-N	318.425	0.793	0	40	DCAB	
Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CCC2	4400197	VSYWXZHKEIDEDF-SSDOTTSWSA-N	300.405	0.736	0	40	DCAB	
C[C@H]1CCCC[C@H]1NC(=O)Cn1cnc2c(cnn2C)c1=O	14244562	BBGOBENZBUNWKG-CMPLNLGQSA-N	303.366	0.825	0	40	DCAB	
O=C1CN([C@H]2CCS(=O)(=O)C2)C(=S)N1c1ccccc1	5938255	RQJRLDIUQXFOLK-NSHDSACASA-N	310.400	0.807	0	40	DCAB	
NC(=O)c1ccsc1NC(=O)CCC(=O)N1CCOCC1	8133466	YAWYXGLJVAUYKJ-UHFFFAOYSA-N	311.363	0.425	0	40	DCAB	
C[C@H]1CN(C2CCN(C(=O)c3ccc(=O)n(C)n3)CC2)CCO1	71821653	OMJBLVXMKKPQTC-LBPRGKRZSA-N	320.393	0.106	0	40	DCAB	
NC(=O)CN1CCN(Cc2cc(Cl)cc3c2OCC3)CC1	97084269	NAGONIVVYODPPF-UHFFFAOYSA-N	309.797	0.878	0	40	DCAB	
Cc1ccc(N[C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1	8728641	PTGFXDMOPALANX-JTQLQIEISA-N	316.361	0.658	0	40	DCAB	
Cc1nnc2n1C[C@H](NC(=O)c1cccc(-n3cnnn3)c1)CC2	65530368	IBOZAXWIWKLQLW-GFCCVEGCSA-N	324.348	0.307	0	40	DCAB	
CC(C)[C@H](CNC(=O)N[C@H](C)Cn1cccn1)N1CCOCC1	89791348	POBVHRFGPVJFOH-CABCVRRESA-N	323.441	0.928	0	40	DCAB	
CCOC[C@@H](C(=O)OC)N(C)CCn1c(C)csc1=O	89986661	GGRGXMGOVOUHDN-NSHDSACASA-N	302.396	0.728	0	40	DCAB	
COCCS(=O)(=O)N1CC[C@H](c2ccccc2)[C@@H]1C(=O)O	548258534	AGZYKQZPZSOTLT-CHWSQXEVSA-N	313.375	0.905	0	40	DCAB	
COCC1(CNC(=O)[C@@H]2CCc3cnn(C)c3C2)CCNCC1	515054345	SUSAACOJWOGKRE-CYBMUJFWSA-N	320.437	0.657	0	40	DCAB	
O=C(NCCn1ncccc1=O)c1cc(-c2ccco2)on1	38488152	MHLZPVBXPNWJJH-UHFFFAOYSA-N	300.274	0.921	0	40	DCAB	
CC(C)Nc1ncc(CN[C@H](Cc2c[nH]cn2)C(=O)O)cn1	218760743	MEFQWIAYBFJTPV-GFCCVEGCSA-N	304.354	0.806	0	40	DCAB	
Cc1cc(C(=O)N2CC[C@H](c3cc(=O)[nH]c(N(C)C)n3)C2)on1	72395224	QTNZLQBSONMZDK-JTQLQIEISA-N	317.349	0.762	0	40	DCAB	
O=C(CCCNS(=O)(=O)c1ccccc1)NCCCO	95116905	KRAJECMCYYHXMF-UHFFFAOYSA-N	300.380	0.244	0	40	DCAB	
COCC(=O)N1CCC2(CC[C@H](C(=O)NCC3CC3)O2)CC1	96061210	PIKJVKCZSDOEKL-CYBMUJFWSA-N	310.394	0.699	0	40	DCAB	
COc1ccc(C(=O)N2CC[C@H]3C(=O)NCCO[C@H]3C2)cc1	96205860	KLWUDXJLOWLZBH-KGLIPLIRSA-N	304.346	0.672	0	40	DCAB	
CCOCC(=O)N1Cc2nccn2C[C@H](Cn2cccn2)C1	96188586	ZAAIZYMZDGBJPU-ZDUSSCGKSA-N	303.366	0.775	0	40	DCAB	
CC(=O)N1[C@H](CN(C)C)C[C@@H]2CN(Cc3cnn(C)c3)CC[C@@H]21	247996456	MPQZEZZFQVAQEN-IKGGRYGDSA-N	319.453	0.793	0	40	DCAB	
CC(=O)N1[C@H]2CCN(C(=O)c3ncoc3C)C[C@@H]2C[C@]1(C)CO	257270580	MUUSQAJCRWKRAB-HEHGZKQESA-N	321.377	0.817	0	40	DCAB	
O=C1CCc2cc(S(=O)(=O)NCCn3ccnc3)ccc2N1	25872900	YALLRSWCTGRUFE-UHFFFAOYSA-N	320.374	0.746	0	40	DCAB	
CCc1ccccc1C(=O)N1CCS(=O)(=O)C[C@@H]1C(=O)O	643433044	MUJKBFUHNHENRL-GFCCVEGCSA-N	311.359	0.573	0	40	DCAB	
COc1cc(OC)cc(C(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)c1	585182241	ACLLULDSHVFCJN-HZPDHXFCSA-N	320.389	0.985	0	40	DCAB	
Cn1nncc1NC(=O)N1CC(=O)NC[C@H]1c1ccccc1	931277893	UUDHUTREOJIQAU-NSHDSACASA-N	300.322	0.520	0	40	DCAB	
COC[C@H](NC(=O)c1cc(C)cc(Br)c1)C(N)=O	195565657	AWPTUKHICHXDEQ-JTQLQIEISA-N	315.167	0.988	0	40	DCAB	
CC[C@@]1(C(=O)OC)N[C@@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@@H]21	19500810	YZMXQGOFSZBNHR-BQVMBELUSA-N	306.318	0.477	0	40	DCAB	
CCCn1ncc(C(=O)N2CCN(CC(=O)N(C)C)CC2)c1C	19525880	DOFWIIWEXGPXIJ-UHFFFAOYSA-N	321.425	0.448	0	40	DCAB	
CNC(=O)[C@]1(C)CCCN(C(=O)Cn2nnc3ccccc32)C1	19746693	VUNCUKJQMXSDSL-MRXNPFEDSA-N	315.377	0.806	0	40	DCAB	
O=C([C@@H]1CC=CCC1)N1CCC(N2C(=O)COCC2=O)CC1	575607596	IWMOUDKTHWENMA-GFCCVEGCSA-N	306.362	0.719	0	40	DCAB	
COc1cnc(OC2CCN(C(=O)c3cncn3C)CC2)nc1	1889136057	SSVYWNWPSWLJBW-UHFFFAOYSA-N	317.349	0.902	0	40	DCAB	
CC(=O)N1CCN([C@H]2CCN(C3CCCC3)CC[C@@H]2O)CC1	2037849833	SFVQXMVHOLZTKP-IRXDYDNUSA-N	309.454	0.918	0	40	DCAB	
CN1C[C@H]2CN(C(=O)CCc3cccnc3)CC[C@@H]2OCC1=O	2037985523	MPTXIBPVMZHEEV-GJZGRUSLSA-N	317.389	0.720	0	40	DCAB	
Cc1nc([C@H]2C[C@@H]3CCN(C(=O)[C@@H]4CCOC4)C[C@H]3O2)n[nH]1	2055771991	PBLWAUXWKPQWOJ-UMSGYPCISA-N	306.366	0.828	0	40	DCAB	
Cc1nc(C(=O)NCCn2nnc3ccccc3c2=O)cs1	225796575	MZYHREYFKDGESP-UHFFFAOYSA-N	315.358	0.986	0	40	DCAB	
Cn1ccc(C(=O)NCCOc2ccc3c(c2)OCO3)cc1=O	40541367	HSTHJAUKAOIWRK-UHFFFAOYSA-N	316.313	0.923	0	40	DCAB	
CN1C(=O)NC(=O)/C(=C(O)\C=C\c2ccc3c(c2)OCO3)C1=O	101387380	MXXMRHGSGWAHTA-XDFADHSESA-N	316.269	0.949	0	40	DCAB	
COCC(=O)Nc1ccc(N[C@@H](C)C(=O)N2CCNC2=O)cc1	32771665	VWZFCJPGRGBPGM-JTQLQIEISA-N	320.349	0.624	0	40	DCAB	
CN1CCN(c2cc(C(=O)N[C@@H]3CCCOC3)ccn2)CC1	79001463	MRIJJPLUICJVQU-CQSZACIVSA-N	304.394	0.742	0	40	DCAB	
O=C(NCc1ccc(N2CCOCC2)nc1)NC[C@H]1CCOC1	42309536	DNOIVSQKPLARAT-CQSZACIVSA-N	320.393	0.754	0	40	DCAB	
CN(C(=O)c1ccc(-n2ccnc2)nc1)[C@H]1CCS(=O)(=O)C1	24970924	OQICLXVOMVYJRL-LBPRGKRZSA-N	320.374	0.526	0	40	DCAB	
Cc1nn(C)c(C)c1CCC(=O)NCC1(C(N)=O)CCOCC1	47909143	HVDQUSJFVWSMKK-UHFFFAOYSA-N	322.409	0.368	0	40	DCAB	
CCOC(=O)c1cn(CC)nc1S(=O)(=O)N1CCOCC1	57478178	WTNDTFPNJQDXFD-UHFFFAOYSA-N	317.367	0.101	0	40	DCAB	
COCCN1CCCC2(CCN(S(C)(=O)=O)CC2)C1=O	108530656	RPEBNRGYNAZBEB-UHFFFAOYSA-N	304.412	0.297	0	40	DCAB	
CS(=O)(=O)Cc1nc2ccccc2n1CC(=O)NC1CC1	12627794	QGGYCGIRXOXHNW-UHFFFAOYSA-N	307.375	0.860	0	40	DCAB	
Cc1nn(C)c(C)c1CN(C)C(=O)c1nn(C)cc1C(=O)O	20319263	KDFCNYPLECVAIV-UHFFFAOYSA-N	305.338	0.741	0	40	DCAB	
CN1CC(=O)N=C1NS(=O)(=O)c1ccc2ccccc2c1	28248936	IAHRXPAZYBEHDO-UHFFFAOYSA-N	303.343	0.946	0	40	DCAB	
C[C@H](C(=O)NCCOc1ccc2c(c1)OCO2)n1cncn1	48537113	ZFSPVJZNVKGXRH-SNVBAGLBSA-N	304.306	0.763	0	40	DCAB	
CC(=O)NCC1CCN(c2ncnc3c2CN(C)CC3)CC1	65565464	AHXLVPMRWHITAA-UHFFFAOYSA-N	303.410	0.817	0	40	DCAB	
COC(=O)[C@H](O)CNc1ccc2nnc(C(F)(F)F)n2n1	96011332	WZYVAZVPDIHXON-RXMQYKEDSA-N	305.216	0.089	0	40	DCAB	
CN1CCO[C@@H](CNC(=O)c2ccc(S(C)(=O)=O)cc2)C1	65564613	UCSNKRUNGWEIFU-LBPRGKRZSA-N	312.391	0.151	0	40	DCAB	
CNC(=O)C(=O)Nc1ccc(C(=O)N2CCSCC2)cc1C	65613957	PPNODSHJUMTJIC-UHFFFAOYSA-N	321.402	0.869	0	40	DCAB	
C[C@H]1CN(C(=O)Cn2nnc(-c3ccccc3)n2)C[C@H](C)O1	4549409	SDTJWUVJIYBNCG-RYUDHWBXSA-N	301.350	0.976	0	40	DCAB	
CC1=NN(C2=NNC(=N)Cc3ncnn32)[C@@H](C(F)(F)F)C1	4501669	XYXPKVTYVVLULE-ZCFIWIBFSA-N	300.248	0.533	0	40	DCAB	
COCCN(CCOC)C(=O)c1nc2nc(C)cc(C)n2n1	5429092	LDQNQMHPYSOZAS-UHFFFAOYSA-N	307.354	0.476	0	40	DCAB	
C[C@@H]1C[C@H]1C(=O)N1CCN(C(=O)CCCn2ccnc2)CC1	72297615	JMBMPNDOLWELNT-ZIAGYGMSSA-N	304.394	0.990	0	40	DCAB	
CC1CCN(C[C@@H](O)CN2CCO[C@H](Cn3cccn3)C2)CC1	69376725	CLVUZJXDPNXVFA-SJORKVTESA-N	322.453	0.677	0	40	DCAB	
C[C@@H](O)CN1CCN(CC(=O)N2CCc3sccc3C2)CC1	69698128	SKCZIFKODFLTMN-CYBMUJFWSA-N	323.462	0.631	0	40	DCAB	
C[C@@]12CSCC(=O)N1[C@H](C(=O)N1CCOCC1)CS2	71815219	XZVYAIPKCJFSKM-JOYOIKCWSA-N	302.421	0.252	0	40	DCAB	
CCc1nc([C@@H]2CCCN(S(=O)(=O)[C@@H]3CCOC3)C2)no1	69703535	KUHCNRVBHZPCTC-GHMZBOCLSA-N	315.395	0.930	0	40	DCAB	
CCN1CCN(C[C@H](C)CNC(=O)NC[C@H]2CCCO2)CC1	71920299	HSPFMSDZQGOZIA-HUUCEWRRSA-N	312.458	0.738	0	40	DCAB	
O=C(NC[C@@H]1CCCC[C@H]1OCC(F)(F)F)c1n[nH]c(=O)[nH]1	95400290	RLSFGSOWFRWEDJ-JGVFFNPUSA-N	322.287	0.966	0	40	DCAB	
Cc1nnc2n1C[C@@H](NC(=O)c1cnc3ccccn3c1=O)CC2	65575869	SUHOEGWIVUDWDH-NSHDSACASA-N	324.344	0.339	0	40	DCAB	
COC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1C	74965940	QSVCYHXLNBEVCD-UHFFFAOYSA-N	312.391	0.718	0	40	DCAB	
CCN1C[C@]2(CC1=O)CN(C(C)=O)CCN(C(=O)NC(C)C)C2	96262116	QCWGPDZJMAEGOY-MRXNPFEDSA-N	324.425	0.507	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@]12CCCN(C(=O)c1cc[nH]n1)C2	96215208	KWPRDLXIEOJHFK-CYBMUJFWSA-N	312.395	0.440	0	40	DCAB	
CC(C)OCc1nnc2n1CCN(C(=O)c1ccno1)CC2	96259196	CMHUEEXBZUZCSG-UHFFFAOYSA-N	305.338	0.890	0	40	DCAB	
O=C(CC1CC1)N1CCc2ncc(CN3CCOCC3)n2CC1	96196920	ZPCBRJJNIZHLAH-UHFFFAOYSA-N	318.421	0.900	0	40	DCAB	
CCOc1ccccc1CN1CCN(C(C)=O)C[C@H](C(N)=O)C1	257243137	IFPNGWSKDBHBDJ-OAHLLOKOSA-N	319.405	0.851	0	40	DCAB	
Cc1cc(C[C@H]2COCCN(C(=O)c3cn(C)cn3)C2)ncn1	257281588	OQAHDOSRCXTSDC-CYBMUJFWSA-N	315.377	0.850	0	40	DCAB	
CO[C@@](C)(CNC(=O)CN1C(=O)CCC1=O)c1ccccc1F	96123460	ZNQFLKMTVHZEJP-INIZCTEOSA-N	322.336	0.953	0	40	DCAB	
CN(CC1CCN(Cc2ccoc2)CC1)[C@@H]1COC[C@@H](O)[C@H]1O	585291506	PNNGOYSEZHOJEH-ZACQAIPSSA-N	324.421	0.544	0	40	DCAB	
NC(=O)c1ccc(OCC(=O)N2CCO[C@@H]3CCC[C@@H]32)cc1	71830316	NLMNZXVTWLUTCB-UONOGXRCSA-N	304.346	0.944	0	40	DCAB	
CC(=O)N1CCC(NS(=O)(=O)c2c(C)nn(C)c2C)CC1	52782545	OEOBUAAHZWKAGQ-UHFFFAOYSA-N	314.411	0.326	0	40	DCAB	
O=C(CN1CCN(C[C@@H](O)C2CC2)CC1)Nc1nccs1	85436844	LTSPRNCAMJCBFM-GFCCVEGCSA-N	310.423	0.470	0	40	DCAB	
Cc1cc(NC(=O)[C@@H](C)N2CCO[C@H](c3nc(C)n[nH]3)C2)on1	76042589	PYFMZJXHUPFYDP-KOLCDFICSA-N	320.353	0.810	0	40	DCAB	
O=C1CN(C(=O)CN(CC2CCC2)CC(F)(F)F)CCN1	84136424	JJJCWSFSIPBQNW-UHFFFAOYSA-N	307.316	0.609	0	40	DCAB	
O=C(O)CC[C@H](NC(=O)[C@H]1CCCC[C@@H]1C(=O)O)C(=O)O	5179568	YUJHXZPGZLBIPU-CIUDSAMLSA-N	301.295	0.312	0	40	DCAB	
COCCN1C(=O)CO[C@H]2CCN(Cc3cnn(C)c3)CC[C@@H]21	643914102	KVCSJFFCSSEQSP-GJZGRUSLSA-N	322.409	0.258	0	40	DCAB	
CC(C)(C)NCC(=O)NCCc1ccc(S(N)(=O)=O)cc1	16473677	LGBWURLWDLZYMN-UHFFFAOYSA-N	313.423	0.381	0	40	DCAB	
O=C(CN1CCC[C@H](NC(=O)C2CC2)C1)NC[C@@H]1CCCO1	1417901017	AUWPNLSTRBHSGZ-KBPBESRZSA-N	309.410	0.272	0	40	DCAB	
Cc1ccc([C@H]2NC(=O)NC3=C2C(=O)N(C[C@@H](C)O)C3)cc1	8755436	FXSFMYTXKXGGCT-QMTHXVAHSA-N	301.346	0.826	0	40	DCAB	
CCc1noc(CSc2nnc(N3CCOCC3)n2C)n1	30975896	BLNZHWHEKWMZOM-UHFFFAOYSA-N	310.383	0.889	0	40	DCAB	
O=C(CS(=O)(=O)Cc1nc(-c2ccccc2)no1)N1CCC1	40543195	QOJCHKMDQKRXIR-UHFFFAOYSA-N	321.358	0.884	0	40	DCAB	
C[C@H]1CCCC[C@@]12NC(=O)N(CN1CCC(C(N)=O)CC1)C2=O	33029250	NTFROZIUAQQUAJ-MEDUHNTESA-N	322.409	0.642	0	40	DCAB	
CC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)cc1	4181070	PEHNGVCKIJVITR-XJIUQZFPSA-N	313.309	0.695	0	40	DCAB	
COc1ccc(NC(=O)C[C@@H]2SC[C@H](C(=O)O)NC2=O)cc1	9288396	DQZWVUNXBSDSTJ-MNOVXSKESA-N	324.358	0.709	0	40	DCAB	
C[C@@H](O)CN1CC2=C(C1=O)[C@H](c1ccc(F)cc1)NC(=O)N2	12345869	CRWYIKADYNRFIW-OQPBUACISA-N	305.309	0.657	0	40	DCAB	
NC(=O)C(=O)N[C@H]1C(=O)N(Cc2ccccc2)c2ccccc21	13623857	IYIAZFZBGCHTOP-CQSZACIVSA-N	309.325	0.876	0	40	DCAB	
CN(C)CCCNC(=O)c1ccccc1N(C)S(C)(=O)=O	13647495	ZQLVUXLOXPMIQO-UHFFFAOYSA-N	313.423	0.764	0	40	DCAB	
CN1CCN(C(=O)CSc2nnc(NC3CC3)s2)CC1	23989887	IWHCJPKYQQLOII-UHFFFAOYSA-N	313.452	0.979	0	40	DCAB	
C[C@@H]1NC(C(=O)Nc2cnn(C)c2)=NN(c2ccccc2)C1=O	25310200	FLHIWOHMRMUOGJ-JTQLQIEISA-N	312.333	0.697	0	40	DCAB	
CNS(=O)(=O)c1cccc(CNC(=O)c2cnc(C)cn2)c1	27346835	ZDCNXMVPPKZWFH-UHFFFAOYSA-N	320.374	0.623	0	40	DCAB	
C[C@@H]1CN(C(=O)C2=NN(c3ccccc3)C(=O)CN2)C[C@@H](C)O1	32633759	GOCXRZUQAZGIFQ-VXGBXAGGSA-N	316.361	0.572	0	40	DCAB	
NS(=O)(=O)CCCNC(=O)Cc1c(F)cccc1Cl	40383255	DFUZGTPNZLTDPK-UHFFFAOYSA-N	308.762	0.816	0	40	DCAB	
CSCC[C@H](N)C(=O)Nc1cccc(-c2nnnn2C)c1	40462844	FVXLBXDJNWVISU-NSHDSACASA-N	306.395	0.896	0	40	DCAB	
COC(=O)c1cc(S(N)(=O)=O)ccc1NC[C@@H]1CCCO1	42623048	WJBQCOYIARAUQI-VIFPVBQESA-N	314.363	0.712	0	40	DCAB	
O=C(N[C@H]1CCN2CCCC[C@@H]12)N[C@@H]1CCS(=O)(=O)C1	42871320	LIFJZSOGDWJKGI-WOPDTQHZSA-N	301.412	0.100	0	40	DCAB	
CCN1CCC[C@H]1CNC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1	44344547	VEKMBMPOUMPJTB-OLZOCXBDSA-N	317.455	0.259	0	40	DCAB	
Cc1nc(CNC(=O)NC2CCN(CC(N)=O)CC2)cs1	45326025	XKVQMAIKTKDRIB-UHFFFAOYSA-N	311.411	0.200	0	40	DCAB	
Cn1cc(C(=O)NCCCNS(C)(=O)=O)c2ccccc21	46355261	FPBXXFBKILASPY-UHFFFAOYSA-N	309.391	0.847	0	40	DCAB	
CCNc1cc(NCCNC(=O)c2ncccn2)nc(C)n1	56906802	DJNZJXFJKXLCPF-UHFFFAOYSA-N	301.354	0.849	0	40	DCAB	
Cc1c(Nc2nc(N)nc3c2nc(C)n3C)c(C(N)=O)nn1C	57279195	PGFAJCUYZONWPX-UHFFFAOYSA-N	315.341	0.138	0	40	DCAB	
O=C1CCC(=O)N1c1ccc(S(=O)(=O)NCCCO)cc1	59501714	CEFFYPSSGALYSM-UHFFFAOYSA-N	312.347	0.001	0	40	DCAB	
CCC(=O)Nc1ccc(O)c(C(=O)N[C@H]2CCCNC2=O)c1	64099208	JQVVXTXOESQXRW-NSHDSACASA-N	305.334	0.749	0	40	DCAB	
CCC(=O)N1CCCN(Cc2nc3c(cnn3C)c(=O)[nH]2)CC1	65415562	OENINKSKFVSVFV-UHFFFAOYSA-N	318.381	0.101	0	40	DCAB	
O=C(Cc1ccc(F)cc1)NCCNC(=O)NC[C@H]1CCCO1	65609450	JPJRMCGADALIHE-CQSZACIVSA-N	323.368	0.963	0	40	DCAB	
O=C(Cn1[nH]c(=O)ccc1=O)NC[C@H]1CCCc2ccccc21	69391499	SXAICJDAVGSIOS-CYBMUJFWSA-N	313.357	0.773	0	40	DCAB	
C[C@H](O)CN1CCN(Cc2cccc(C(=O)N(C)C)c2)CC1	69630446	SWKCUXWNVSHHAD-AWEZNQCLSA-N	305.422	0.887	0	40	DCAB	
CCOCCN1CCN(c2ccc3nnnn3n2)C[C@@H]1CC	69697908	FJBLVSVZCNHDNL-LBPRGKRZSA-N	305.386	0.456	0	40	DCAB	
CCn1ccnc1CN1CCCN(C(=O)c2cnn(C)c2)CC1	69743475	CTFVMZVUZLYKQF-UHFFFAOYSA-N	316.409	0.985	0	40	DCAB	
CNC(=O)NC(=O)CNc1ccc(OC)cc1C(=O)NC1CC1	69808778	QBRBPOALYKMUSG-UHFFFAOYSA-N	320.349	0.455	0	40	DCAB	
CN(CC(=O)Nc1nncs1)[C@H](C(N)=O)c1cccc(F)c1	71900530	HMUZSDSJPBQHGB-NSHDSACASA-N	323.353	0.774	0	40	DCAB	
CC(C)[C@@H](NC(=O)c1cccs1)C(=O)NC[C@H]1CCC(=O)N1	72283684	YHPAXXMRLPZUTQ-ZWNOBZJWSA-N	323.418	0.897	0	40	DCAB	
NC(=O)c1cc([C@H]2CCCN(C(=O)C[C@@H]3CCCO3)C2)n[nH]1	78901592	LLCISYMEXAOGHX-QWRGUYRKSA-N	306.366	0.784	0	40	DCAB	
CN(C)[C@@H](CNC(=O)[C@@H]1CCC(=O)N1)c1c(F)cccc1F	79363146	OTBPEGPDEOGYOF-RYUDHWBXSA-N	311.332	0.962	0	40	DCAB	
C[C@@H](CC(=O)OCC(=O)N1CCNC(=O)C1)c1ccncc1	84636930	ZDWPEPKPFMSCRT-NSHDSACASA-N	305.334	0.077	0	40	DCAB	
CCN(CC(=O)N(C1CC1)[C@@H](C)CS(C)(=O)=O)C1CC1	89960950	MHQLDZDLAQERCV-NSHDSACASA-N	302.440	0.895	0	40	DCAB	
NC(=O)N1Cc2ncn(CC3CCOCC3)c2[C@@H](C(=O)O)C1	96067866	RYBIVIAHXQUGPQ-JTQLQIEISA-N	308.338	0.372	0	40	DCAB	
CS(=O)(=O)N1CC[C@]2(CCC[C@H](CN3CCOCC3)O2)C1	96207034	CJPYJSLUWNJRMV-ZIAGYGMSSA-N	318.439	0.292	0	40	DCAB	
CS(=O)(=O)CC(=O)N1CC[C@]2(C[C@@H](OCC3CC3)CO2)C1	96209781	WSEXTSJHWGHKFR-OCCSQVGLSA-N	317.407	0.218	0	40	DCAB	
COCCNC(=O)C[C@@H]1NC(=O)N(Cc2ccccc2)C1=O	96221636	JQDUZSUHVQORDJ-LBPRGKRZSA-N	305.334	0.260	0	40	DCAB	biogenic
O=C(C1CC=CC1)N1CCn2c(CN3CCOCC3)nnc2C1	96259860	GOHNKCNQVJPFSG-UHFFFAOYSA-N	317.393	0.419	0	40	DCAB	
C[C@H](CCO)CNS(=O)(=O)c1ccc2c(c1)OCCO2	97444576	CYYKCKYLTSZWOI-SNVBAGLBSA-N	301.364	0.755	0	40	DCAB	
CCOc1ccc(N2C(=O)C[C@H](N[C@@H](C)C(=O)OC)C2=O)cc1	100748146	QVJPQDCDNXREIF-GWCFXTLKSA-N	320.345	0.868	0	40	DCAB	biogenic
CNc1ccc(C(=O)O)cc1S(=O)(=O)NCCCOC	217704686	IUAKRLAZGFJVLJ-UHFFFAOYSA-N	302.352	0.741	0	40	DCAB	
COC(=O)c1cccc(S(=O)(=O)NCCCN(C)C)c1	222648191	BWLWOWRMBJOMOK-UHFFFAOYSA-N	300.380	0.703	0	40	DCAB	
COc1ccc(OC)c(C[C@H](C(=O)O)N2CCN(C)CC2)c1	225148562	WKDUIJDXFVBCLH-CQSZACIVSA-N	308.378	0.947	0	40	DCAB	
CN1C[C@H](C(=O)O)CN2CCN(Cc3ccccc3)C[C@H]2C1	248029042	NPTSVSYMNJMIAH-JKSUJKDBSA-N	303.406	0.819	0	40	DCAB	
Cc1noc(C)c1CC(=O)N[C@@H]1CC[C@@H](n2ccnc2)[C@@H]1O	257202226	AKZSFCWCVNZTGN-UMVBOHGHSA-N	304.350	0.911	0	40	DCAB	
Cc1nccnc1CC[C@@H]1COCCN1S(=O)(=O)N(C)C	257237562	HHBCNYMOWBEJNF-GFCCVEGCSA-N	314.411	0.225	0	40	DCAB	
Cc1nc(O)cc([C@@H]2COCCN2C(=O)c2ccnnc2)n1	257249238	JHKDWIFIKQRTEN-LBPRGKRZSA-N	301.306	0.494	0	40	DCAB	
CCc1noc(CCC(=O)N2CC[C@H]3OCC(=O)N(C)[C@H]3C2)n1	257260948	LFEFSICCANKRLS-WDEREUQCSA-N	322.365	0.023	0	40	DCAB	
Cc1ccc(C(=O)N2CC[C@@](O)(CN3CCOCC3)C2)cc1	257275038	NNRKSEMVZOKRRR-QGZVFWFLSA-N	304.390	0.904	0	40	DCAB	
Cn1cccc1C(=O)N1CCO[C@@H](CCc2cc(O)ncn2)C1	257276769	NVANFFAEPYGVNW-ZDUSSCGKSA-N	316.361	0.995	0	40	DCAB	
CN(C)C[C@@]1(O)CCN(C(=O)CCc2cc(Cl)no2)C1	257342930	ZQRDTIQFGOMWTC-ZDUSSCGKSA-N	301.774	0.786	0	40	DCAB	
Cn1c(=O)[nH]c2ccc(C(=O)N3CC[C@@](F)(C(=O)O)C3)cc21	262841977	ZXHWNXSGKCVDGL-AWEZNQCLSA-N	307.281	0.505	0	40	DCAB	
O=C(NC1CC1)c1nnc2n1C[C@H]1CN(C3CCC3)C[C@H]1C2	306143239	XWYCYEUNLVRCCM-GHMZBOCLSA-N	301.394	0.827	0	40	DCAB	
O=C1[C@@H]2[C@H]3C=C[C@@](C4OCCO4)(O3)[C@@H]2C(=O)N1c1ccncc1	409290853	VGUDKVSSAXMYOW-LSSIXWDNSA-N	314.297	0.268	0	40	DCAB	
CN1CCO[C@H](CNC(=O)NCc2noc3ccccc23)C1	521367277	YBFMWVIXBSLVNS-LLVKDONJSA-N	304.350	0.958	0	40	DCAB	
Cc1ccccc1C[C@@]1(CO)CN(C(=O)CN(C)C)CCO1	585276043	LMPRFKPQZXQTDS-KRWDZBQOSA-N	306.406	0.689	0	40	DCAB	
COc1cnc(O[C@H]2CCN(c3ncc(OC)cn3)C2)nc1	2087131072	XEFPQBSPRBXNKS-JTQLQIEISA-N	303.322	0.942	0	40	DCAB	
CCCNS(=O)(=O)c1ccc(CCC(=O)NCCO)cc1	6880239	MXQCKAGPPFNIGY-UHFFFAOYSA-N	314.407	0.416	0	40	DCAB	
O=c1c(NCCO)c(N2CCN(c3ccc(F)cc3)CC2)c1=O	101690936	CVIROWYANYCALT-UHFFFAOYSA-N	319.336	0.153	0	40	DCAB	
CN(C[C@H]1COc2ccccc2O1)C(=O)[C@H]1CCC(=O)NC1	47700564	FWNDHLFVFIAAOK-RYUDHWBXSA-N	304.346	0.811	0	40	DCAB	
Cc1cc(NC(=O)[C@@H](C)N[C@H]2CCc3nc(C)nn3C2)on1	72268018	LOQWVOYMFSUCGD-KOLCDFICSA-N	304.354	0.815	0	40	DCAB	
CS(=O)(=O)NCCC(=O)N1CCN(c2ccccc2)CC1	42777685	ITUFUUIOPHBKHM-UHFFFAOYSA-N	311.407	0.275	0	40	DCAB	
Cc1cc(C(=O)NC[C@H](O)COc2ccc3c(c2)OCO3)[nH]n1	67845933	ZBMJXFVAMGIGJU-JTQLQIEISA-N	319.317	0.617	0	40	DCAB	
CC(C)CNC(=O)[C@@H]1C[C@H]2CN(Cc3cnn(C)c3)C[C@H]1O2	107263446	MKHIYSZBYKGWRB-RRFJBIMHSA-N	306.410	0.782	0	40	DCAB	
C[C@H](CNC(=O)c1ccccc1OCC(N)=O)N1CCOCC1	46268753	KUZZNAKDWUAQCG-GFCCVEGCSA-N	321.377	0.001	0	40	DCAB	
CSCC[C@H](NC(N)=O)C(=O)NC[C@@H]1Cc2ccccc2O1	46278898	ZBDYJECVEDJIQL-RYUDHWBXSA-N	323.418	0.896	0	40	DCAB	
COCC(=O)N1CCN(C(=O)c2cnc3ccccc3n2)CC1	49244707	INFGSGLRKVBGGE-UHFFFAOYSA-N	314.345	0.561	0	40	DCAB	
CCCn1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)n1	27971629	MLCPIONJWSQNQV-UHFFFAOYSA-N	322.390	0.871	0	40	DCAB	
CCOC[C@H]1CCS(=O)(=O)C12CN(C(=O)C1CC(F)C1)C2	306130970	JTTICHPEBFFHRU-MOENNCHZSA-N	319.398	0.787	0	40	DCAB	
Cc1cc(C)n(C[C@H]2CCCCN2CCN2C(=O)CNC2=O)n1	70041023	VFHIKAVKHMFYSK-CQSZACIVSA-N	319.409	0.906	0	40	DCAB	
COC(=O)[C@@H]1C[C@@H](O)CN1Cc1cc(=O)n2cccc(C)c2n1	71892886	OMISVNBIQNDNRL-OLZOCXBDSA-N	317.345	0.111	0	40	DCAB	
Cc1cc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)on1	69419335	KZKMNDMZBZMSLZ-UHFFFAOYSA-N	321.314	0.766	0	40	DCAB	
Cc1nnc(COC(=O)Cc2c(C)nc3cc(=O)[nH]n3c2C)o1	69419841	RMCCAQCIWDUDAM-UHFFFAOYSA-N	317.305	0.617	0	40	DCAB	
COC(=O)[C@@H](NC(=O)c1cccc(-n2cccn2)c1)[C@@H](C)O	95945605	SJCBNVHPZLZNTO-MFKMUULPSA-N	303.318	0.525	0	40	DCAB	
CC(C)N1CCC[C@H](n2cnc3c2c(=O)n(C)c(=O)n3C)C1=O	89885188	MVWKDNRJXJPCIB-JTQLQIEISA-N	319.365	0.006	0	40	DCAB	
Cn1nc(NC(=O)[C@H]2CCS(=O)(=O)C2)cc1C(F)(F)F	1548452888	WTQBQNVGHKBTDA-LURJTMIESA-N	311.285	0.812	0	40	DCAB	
CCn1ncc(CNC(=O)N[C@@H]2CC(=O)N([C@@H]3C[C@H]3C)C2)n1	527814915	ZCFNKGDCBVJKPV-CKYFFXLPSA-N	306.370	0.107	0	40	DCAB	
CNC(=O)NC[C@H]1CN(c2nc3ccc(F)cc3n2C)CCO1	528123309	ZSYFNHOBVYPWFN-NSHDSACASA-N	321.356	0.847	0	40	DCAB	
CCOC(=O)Cn1nc2n(c1=O)C(=O)N(c1ccccc1)C2	1547201181	NXLVJHZUIGJWFD-UHFFFAOYSA-N	302.290	0.596	0	40	DCAB	
CCCCC(=O)N([C@@H]1CCS(=O)(=O)C1)[C@H](C)C(=O)OC	32641315	FKOUTUHZWHZKNC-GHMZBOCLSA-N	305.396	0.754	0	40	DCAB	
COCC(=O)NCCn1nc([C@@H]2CCN(C)C2)c2nccnc21	72391641	PLQIUEFRHKDZTN-LLVKDONJSA-N	318.381	0.008	0	40	DCAB	
COC(=O)CNC(=O)[C@@]1(C)Oc2ccc(Cl)cc2NC1=O	41550340	NDPOWTAPRXASCI-CYBMUJFWSA-N	312.709	0.719	0	40	DCAB	
COC(=O)c1c(CCO)c(=O)[nH]n1-c1ccc(C(=O)O)cc1	45946539	OQCMZEKDLIQISK-UHFFFAOYSA-N	306.274	0.185	0	40	DCAB	
NC(=O)c1cccnc1N1CCN(c2cncc(Cl)n2)CC1	96453640	GEPWYOYAYJBUOK-UHFFFAOYSA-N	318.768	0.951	0	40	DCAB	
CC(=O)N1Cc2cncn2C[C@H](COCC(=O)N2CCCC2)C1	96220401	DGABTXGVRCVABE-CQSZACIVSA-N	320.393	0.500	0	40	DCAB	
O=C(c1ccno1)N1CCO[C@@H](CCc2cc(O)ncn2)C1	257328962	XHULGYCUXUUKFK-NSHDSACASA-N	304.306	0.644	0	40	DCAB	
Cc1ccnc([C@@H]2COCCN2S(=O)(=O)c2cn(C)cn2)n1	257252188	JTVNJCNLUDPKET-NSHDSACASA-N	323.378	0.281	0	40	DCAB	
C[C@@H]1Oc2cc(S(=O)(=O)N3CCOCC3)ccc2NC1=O	252510351	ZIARTXDTMAFQQV-VIFPVBQESA-N	312.347	0.427	0	40	DCAB	
CCS(=O)(=O)N1CC[C@@H]2[C@@H]1CC(=O)N2Cc1cccnc1	253495115	ZVQPQGGPBBTLGN-OLZOCXBDSA-N	309.391	0.607	0	40	DCAB	
O=C(O)[C@@H]1COCCN1S(=O)(=O)Cc1cccc(F)c1F	650416441	HQOWPMYNAUGBJX-JTQLQIEISA-N	321.301	0.580	0	40	DCAB	
CCCN(Cc1cnc2ccccc2n1)[C@@H]1COC[C@@H](O)[C@H]1O	585291597	QOHGGMWGJLSNCL-ZACQAIPSSA-N	317.389	0.962	0	40	DCAB	
CN(C(=O)CCn1cnc2ccccc21)[C@@H]1COC[C@@H](O)[C@H]1O	585286591	MJXFYSIKWFPKBV-FMKPAKJESA-N	319.361	0.005	0	40	DCAB	
CSCC(=O)N1Cc2ccnn2[C@H](CN2CCCC2=O)C1	585095367	ROGHANAKJYUXGL-GFCCVEGCSA-N	308.407	0.752	0	40	DCAB	
Cc1nccn1[C@@H]1[C@@H](O)[C@H](NCC2CCCC2)[C@H]2CO[C@@H]1O2	952844934	VCOCRKQGEJTVKA-DGXTUMSLSA-N	307.394	0.997	0	40	DCAB	biogenic,in-vitro
Cn1ccc(C(=O)NCc2ccc(-n3cccn3)nc2)cc1=O	44611956	KTRQCVVEJUEHCA-UHFFFAOYSA-N	309.329	0.896	0	40	DCAB	
CCONC(=O)CN1C(=O)N[C@](C)(c2ccc(C)cc2)C1=O	36700680	OMJCIVDUBMXYJU-OAHLLOKOSA-N	305.334	0.830	0	40	DCAB	
O=C(c1ccc[nH]c1=O)N1CCN(Cc2cscn2)CC1	55438449	FSGCNVCIDIRNII-UHFFFAOYSA-N	304.375	0.789	0	40	DCAB	
CC[C@H]1CN(C(=O)CCn2cncn2)C[C@@H]1N1CCOCC1	84735848	PHRFGOHVRPEDBY-KBPBESRZSA-N	307.398	0.237	0	40	DCAB	
C[C@H]1CN(C(=O)Cn2nc(-c3cccs3)oc2=O)CCO1	40477938	PGXNJTYQHNATBZ-VIFPVBQESA-N	309.347	0.812	0	40	DCAB	
O=C1[C@@H](N2CCCC[C@@H]2CN2CCOCC2)CCN1C1CC1	107509791	DWJQRYZIJWZERD-CVEARBPZSA-N	307.438	0.936	0	40	DCAB	
Cc1cc2nc([C@@H](C)NC(=O)Cn3cccn3)cc(O)n2n1	19129732	PHGWZONOBQTSHG-SNVBAGLBSA-N	300.322	0.817	0	40	DCAB	
COCN1CC[C@H]2N(COC)CC[C@H]3N(COC)CC[C@H]1N32	19325934	XROGVOJWUBGOFF-SOUVJXGZSA-N	314.430	0.196	0	40	DCAB	
CCn1ccc(C(=O)N2CCO[C@H](C(=O)NC3CCCC3)C2)n1	19747764	FTNCBQJJIMVCLT-AWEZNQCLSA-N	320.393	0.803	0	40	DCAB	
COCCNC(=O)[C@]12C[C@H]1CCN2C(=O)CC1CCOCC1	2056224897	DVGCXIVGDPVETQ-CJNGLKHVSA-N	310.394	0.557	0	40	DCAB	
COC(=O)C1=NN[C@H]2C(=O)N(c3cc(C)ccc3C)C(=O)[C@H]12	100050363	GUTVTRKIDBAZQV-WDEREUQCSA-N	301.302	0.294	0	40	DCAB	
CS(=O)(=O)CCCN1CCN(C(=O)c2ccco2)CC1	103138585	TWZYYQCRKNAKDO-UHFFFAOYSA-N	300.380	0.472	0	40	DCAB	
CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CCOCC2)c1C	3587326	HGSRDNLYJLYMGX-UHFFFAOYSA-N	308.334	0.850	0	40	DCAB	
CNC(=O)C1CCN(Cc2nnnn2Cc2ccccc2)CC1	12334747	AATKXSWCCPMSDJ-UHFFFAOYSA-N	314.393	0.679	0	40	DCAB	
COC(=O)c1ccc(NC(=O)CC[C@@H]2NC(=O)NC2=O)cc1	12728722	AKFATPOJDQRWON-JTQLQIEISA-N	305.290	0.400	0	40	DCAB	
COC(=O)CNC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	16040737	WAUNCKRTTQLCCN-WDEREUQCSA-N	305.334	0.150	0	40	DCAB	
O=c1c2[nH]c3ccc(F)cc3c2ncn1CCN1CCNCC1	19372477	AECXSTJFNZOSCK-UHFFFAOYSA-N	315.352	0.922	0	40	DCAB	
Cn1c2c(c(=O)[nH]c1=O)[C@H](c1ccccc1Cl)NC(=O)N2	20717284	PLAKCHOJOVXFMY-VIFPVBQESA-N	306.709	0.952	0	40	DCAB	
COc1cccc(NC(=O)CN(C)S(=O)(=O)N(C)C)c1	27975175	LHOFXTUYJJQYSK-UHFFFAOYSA-N	301.368	0.372	0	40	DCAB	
FC(F)(F)c1nc(-c2ccnc(N3CCNCC3)n2)no1	36533769	CDXQQSRTUIOVTI-UHFFFAOYSA-N	300.244	0.955	0	40	DCAB	
O=C(O)[C@H]1C[C@@H](O)CN1C(=O)c1cc(F)c(F)c(F)c1F	36976536	CCNRUFLXXKYCMY-CLZZGJSISA-N	307.199	0.903	0	40	DCAB	
O=C(NC1CC1)[C@H]1CCCN(c2nc3nc[nH]c(=O)c3s2)C1	40478775	KOUCXUPRKJMTOJ-QMMMGPOBSA-N	319.390	0.875	0	40	DCAB	
Cc1cc(NC(=O)NC[C@H]([C@H]2CCOC2)N2CCOCC2)no1	40490223	AYAYZHWFEUAKPJ-QWHCGFSZSA-N	324.381	0.842	0	40	DCAB	
CS(=O)(=O)N[C@H]1CCCN([C@H](C(N)=O)c2ccccc2)C1	41622423	ILDKEEVBDRSINW-STQMWFEESA-N	311.407	0.227	0	40	DCAB	
O=C(NCC1CCN(c2ccccn2)CC1)C(=O)NC1CC1	43941330	LRICHRKJTPFUQN-UHFFFAOYSA-N	302.378	0.693	0	40	DCAB	
O=C(CN1CSCC1=O)N1CCN(Cc2cccnc2)CC1	54485667	AQJIBOMMQJHFJE-UHFFFAOYSA-N	320.418	0.259	0	40	DCAB	
CN(Cc1ccccc1)C[C@@H](O)CN1CCN(CCO)CC1	69631578	IPMCJQOYKYPPHX-QGZVFWFLSA-N	307.438	0.089	0	40	DCAB	
COc1ccnc(N2CCN(C(=O)CN(C)C(C)C)CC2)n1	71837371	PPOYWVWJAFNFHL-UHFFFAOYSA-N	307.398	0.474	0	40	DCAB	
CN(C)C(=O)CNC(=O)[C@H]1CC(=O)N(C)[C@@H]1c1ccc(F)cc1	72242144	APOMQEYJQYGAGI-SWLSCSKDSA-N	321.352	0.550	0	40	DCAB	
OC[C@H]1CCCN1c1cc(NCCN2CCOCC2)ncn1	72275968	RVDHQUAJQVMYKP-CYBMUJFWSA-N	307.398	0.182	0	40	DCAB	
NC(=O)c1ccc([C@@H]2CN(C(=O)c3cncs3)CCO2)nc1	72388091	IUESJCLKTPVKAC-NSHDSACASA-N	318.358	0.851	0	40	DCAB	
Cc1noc(Cl)c1CC(=O)N1CCN(C[C@@H](C)O)CC1	75131259	XFIGNLPBXXJWOZ-SECBINFHSA-N	301.774	0.704	0	40	DCAB	
CC(=O)N1CCN(C(=O)c2ccc(S(C)(=O)=O)cc2)[C@@H](C)C1	84715021	UBAOTSKDXAKGPU-NSHDSACASA-N	324.402	0.783	0	40	DCAB	
CCN(C[C@@H]1CN(CCn2cccn2)CCO1)c1cccnn1	84774630	YXBMSHFRJYRYMU-HNNXBMFYSA-N	316.409	0.900	0	40	DCAB	
Cc1ccccc1CN1CCN(C(=O)[C@H]2CNC(=O)N2)CC1	89689356	IKQOZDQCEXODOO-CQSZACIVSA-N	302.378	0.321	0	40	DCAB	
CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccccn1)CCO2	96049918	RKWIXWQCXQNUOG-INIZCTEOSA-N	319.361	0.172	0	40	DCAB	
COCC(=O)N1CCn2cc(CNC(=O)CC3CC3)nc2C1	96059460	POLIQIAWYIFLII-UHFFFAOYSA-N	306.366	0.288	0	40	DCAB	
COc1cc2cc(C(=O)Nc3nnn[nH]3)n(C)c2cc1OC	96117388	VJZAWMXDHRBTNJ-UHFFFAOYSA-N	302.294	0.961	0	40	DCAB	
CN(C)C[C@@H]1CC[C@@]2(COCCN(C(=O)c3ccnnc3)C2)O1	96160193	AGZXWCRDUURJNE-GOEBONIOSA-N	320.393	0.428	0	40	DCAB	
C[C@H]1CN=C(N2CCN(c3ncnc4[nH]cnc34)CC2)S1	96453749	SEYAMANOUSYKEG-VIFPVBQESA-N	303.395	0.966	0	40	DCAB	
O=C(CC[C@H]1NC(=O)NC1=O)N[C@@H]1CCOc2ccccc21	97922865	CBXPBIIOUKOUCP-GHMZBOCLSA-N	303.318	0.615	0	40	DCAB	
CC(=O)N1CCN(Cc2ccoc2)C[C@]2(CC(=O)N(C)C2)C1	97952731	JJABJFSUBHBLMX-MRXNPFEDSA-N	305.378	0.792	0	40	DCAB	
CC(C)(C)C(=O)COC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	102273592	QWOTUHZISQDAQZ-NUZBWSBOSA-N	319.357	0.952	0	40	DCAB	
CC(=O)N1[C@H](Cn2cccn2)C[C@@H]2CN([C@H]3CCOC3)CC[C@@H]21	107769964	FLMVNACLOOLBHQ-QZWWFDLISA-N	318.421	0.983	0	40	DCAB	
COc1ccc(OC)c(C[C@@H](C(=O)O)N2CCN(C)CC2)c1	225148518	WKDUIJDXFVBCLH-AWEZNQCLSA-N	308.378	0.947	0	40	DCAB	
CNC(=O)[C@@H]1COC2(CN(Cc3sccc3C)C2)CN1C	248092646	VVMUWDOOLJWPRH-LBPRGKRZSA-N	309.435	0.688	0	40	DCAB	
Cc1nn(C)c(C)c1CC(=O)N[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O	257200638	AEEJRFITMOFLJA-BFYDXBDKSA-N	320.437	0.683	0	40	DCAB	
Cn1nccc1C(=O)NC[C@@]1(O)CCCN(c2ccccn2)C1	257210390	BUKPDAMYLMMMGQ-INIZCTEOSA-N	315.377	0.576	0	40	DCAB	
CCn1cnc2cc(C(=O)N3CCO[C@H](C(=O)O)C3)ccc21	257223332	DWWYPTWHHCZUEW-ZDUSSCGKSA-N	303.318	0.982	0	40	DCAB	
Cc1ccc(=O)n(CC(=O)N2CCC[C@H](c3ccn[nH]3)C2)n1	257265040	LXAPRSSGVGNHQV-LBPRGKRZSA-N	301.350	0.681	0	40	DCAB	
CN(C)S(=O)(=O)N(C)[C@@H]1CC[C@H](Oc2ccccc2)[C@H]1O	257334305	YFJJZBSDQPJVGK-RDBSUJKOSA-N	314.407	0.696	0	40	DCAB	
COc1ccccc1OCC(=O)N1CC2(C[C@H](CO)CN2C)C1	585093935	QKHRQFFWKAUZKX-ZDUSSCGKSA-N	320.389	0.599	0	40	DCAB	
CO[C@H]1CN(C(=O)/C=C/c2ccnn2C)C[C@H]1CC(=O)N(C)C	585288996	CRADLKUJCJIRRV-LJXRPBPOSA-N	320.393	0.385	0	40	DCAB	
CS(=O)(=O)N1CCC(Cn2cnc(C3CC3)cc2=O)CC1	585632862	YAXPBXLOWSLERA-UHFFFAOYSA-N	311.407	0.792	0	40	DCAB	
COCCN1CCO[C@H]2CCN(C(=O)c3csnn3)C[C@@H]21	1074309328	CAYMANUTUSGZCX-RYUDHWBXSA-N	312.395	0.100	0	40	DCAB	
O=C(NC1CC1)[C@H]1CN(c2ncnc3c2CCCC3)CCO1	1889065371	KNVDYSSOKOZGRK-CQSZACIVSA-N	302.378	0.839	0	40	DCAB	
CSc1nccc(N2CCN(S(=O)(=O)C3CC3)CC2)n1	1889133930	BRWKNPCCNXJZDT-UHFFFAOYSA-N	314.436	0.813	0	40	DCAB	
Cc1noc(CC(=O)N2Cc3nc(C(=O)NC(C)C)oc3C2)n1	2055704343	PRPWJMLFDORQNF-UHFFFAOYSA-N	319.321	0.589	0	40	DCAB	
COC(=O)[C@@H](NC=O)[C@@](O)(Cc1ccccc1)C(F)(F)F	3102125	ABMFGIMJEWDYRN-PWSUYJOCSA-N	305.252	0.810	0	40	DCAB	
O=C(CN1CCC(O)(c2ccccc2)CC1)N1CCOCC1	4967531	SGLAZZKTHVYJSN-UHFFFAOYSA-N	304.390	0.829	0	40	DCAB	
COc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@@H](O)[C@H]4O)[C@H]3C2=O)cc1	5513771	VQUYMXMZIHBLKK-LRRLDJKKSA-N	303.314	0.172	0	40	DCAB	
CNC(=O)NC(=O)[C@H](C)N(C)CC(=O)Nc1cccc(OC)c1	8065726	XZLTUBNMBDKFMB-JTQLQIEISA-N	322.365	0.410	0	40	DCAB	
COC(=O)/C=C1\N=C(Nc2nc(C)c3ccccc3n2)NC1=O	17027852	NCXWSQIGXDOACZ-XFFZJAGNSA-N	311.301	0.893	0	40	DCAB	
C[C@H]1CCCCN1CC(=O)Nc1cc(C(N)=O)cc(C(N)=O)c1	18904345	ISDUPXYUUHOCCO-JTQLQIEISA-N	318.377	0.697	0	40	DCAB	
Cc1ccsc1C(=O)N1CCN(S(=O)(=O)N(C)C)CC1	25205857	IHNUUOWTFZKICT-UHFFFAOYSA-N	317.436	0.621	0	40	DCAB	
CNC(=O)c1ccc(S(=O)(=O)N[C@H](C)[C@H]2CCCO2)cc1	28327795	LZMYRHLJZDRNBW-ZWNOBZJWSA-N	312.391	0.892	0	40	DCAB	
CS(=O)(=O)N1CCC(NC(=O)c2cccc(F)c2)CC1	32770968	DEXYAXIBIABYDR-UHFFFAOYSA-N	300.355	0.980	0	40	DCAB	
C[C@H](OCc1ccccc1)C(=O)NCCNS(C)(=O)=O	32966144	JQDCIRPBPWEANP-NSHDSACASA-N	300.380	0.257	0	40	DCAB	
O=C(O)CCN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	35122370	ZJDJNEBUMQCOKE-UHFFFAOYSA-N	316.354	0.607	0	40	DCAB	
O=S(=O)(c1ccc(-[n+]2noc(O)n2)cc1)N1CCCCC1	35681938	BARDVPJNMOYSNH-UHFFFAOYSA-O	311.343	0.227	0	40	DCAB	
COc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@H]1CCOC1	41371301	DHDCURXXQAWBHT-SECBINFHSA-N	314.363	0.109	0	40	DCAB	
O=C(NC[C@@H]1CCS(=O)(=O)C1)c1cc(=O)[nH]c2ccccc12	44717841	NOLONNLVPLDKEJ-JTQLQIEISA-N	320.370	0.693	0	40	DCAB	
O=C1CCc2cc(C(=O)N[C@@H]3CCS(=O)(=O)C3)ccc2N1	44889370	RWLMCCAMBIUJJG-LLVKDONJSA-N	308.359	0.488	0	40	DCAB	
NC(=O)[C@H]1CCN(C(=O)NC[C@@H]2COc3ccccc3C2)C1	45128394	ZNTBVRANKBHUPT-YPMHNXCESA-N	303.362	0.755	0	40	DCAB	
NC(=O)CN1CCC(NC(=O)N2CCc3sccc3C2)CC1	45608354	GQZALHVFTNLCJU-UHFFFAOYSA-N	322.434	0.766	0	40	DCAB	
C[C@H](CNC(=O)NCc1cccnc1N(C)C)N1CCOCC1	48251506	CFVSTVOZSZIOLP-CYBMUJFWSA-N	321.425	0.668	0	40	DCAB	
NC(=O)C1(CNS(=O)(=O)/C=C/c2ccccc2)CCOCC1	55246088	APMDWORBPVPMRP-IZZDOVSWSA-N	324.402	0.859	0	40	DCAB	
CC(=O)Nn1c(C)cc(CN2CCN3CCN(C)C[C@@H]3C2)c1C	65407382	ZSPIIEBXSOIWKN-QGZVFWFLSA-N	319.453	0.627	0	40	DCAB	
CCO[C@@H]1CCCN(C(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)C1	65459389	RDPUIYGLXSLXHD-WBMJQRKESA-N	323.393	0.734	0	40	DCAB	
CN(Cc1ccccc1)C[C@@H](O)CN1C(=O)NC(C)(C)C1=O	71279559	WZTAGKSUQVSEIW-CYBMUJFWSA-N	305.378	0.810	0	40	DCAB	
C[C@@H](CN1CCN(C)CC1)NC(=O)Nn1cnc2ccccc21	71882586	GUDSQVQVRYVEJD-ZDUSSCGKSA-N	316.409	0.925	0	40	DCAB	
CN(C)c1ccnc(N2CC[C@H]3N(C)CCC[C@]3(C(=O)O)C2)n1	72476095	JFSGHKAEVXOLKY-WBMJQRKESA-N	319.409	0.918	0	40	DCAB	
CC(C)CCC(=O)NCC(=O)NC[C@@H](c1cnn(C)c1)N(C)C	75140652	NWSTXAQXJIFZIY-AWEZNQCLSA-N	323.441	0.691	0	40	DCAB	
Cc1nn(CCNC[C@@]2(O)CNCCOC2)c(C)c1Cl	77518257	PJQPCWORWXKWIZ-CYBMUJFWSA-N	302.806	0.094	0	40	DCAB	
Cc1nc(S(=O)(=O)N2CC[S@](=O)C(C)(C)C2)cn1C	89709010	DENMWSXWEAJLSF-GOSISDBHSA-N	305.425	0.260	0	40	DCAB	
CCS(=O)(=O)c1cccc(S(=O)(=O)N2CC[C@H](N)C2)c1	95972678	HCOMACHXWSXWBT-JTQLQIEISA-N	318.420	0.202	0	40	DCAB	
CC(=O)N1CCN(Cc2cccnc2)C[C@@]2(CC(=O)N(C)C2)C1	96036043	AXALDMSTQJFYPJ-KRWDZBQOSA-N	316.405	0.594	0	40	DCAB	
CN(C)C(=O)c1nn(C)c2c1CCN(Cc1cnn(C)c1)C2	96066673	GXERGPCDTRCJDD-UHFFFAOYSA-N	302.382	0.414	0	40	DCAB	
CCCCS(=O)(=O)N1Cc2ncn(C)c2[C@H](C(=O)O)C1	96067829	JLDZCWLHXVBRTH-SECBINFHSA-N	301.368	0.534	0	40	DCAB	
c1cnc(N2CC[C@]3(COCCN([C@@H]4CCOC4)C3)C2)nc1	96070402	OEHCKIAIXUUOGR-GDBMZVCRSA-N	304.394	0.794	0	40	DCAB	
Cn1cc(N2C(=O)C[C@H]3[C@H]2CCN3C(=O)c2ccno2)cn1	96205766	TUMZZGGYHSWXHP-MNOVXSKESA-N	301.306	0.428	0	40	DCAB	
O=C1CC[C@H](C(=O)N[C@@H]2CCN(c3ccc(F)cc3F)C2)N1	106791336	XZZZRYBQKVWYAB-ZYHUDNBSSA-N	309.316	0.938	0	40	DCAB	
COc1ccc(NC(=O)C(C)(C)NS(C)(=O)=O)cc1OC	225957691	WNPOHHZAJILRKL-UHFFFAOYSA-N	316.379	0.970	0	40	DCAB	
Cc1cccc(OCC(=O)N2CC[C@H](N3C(=O)COC3=O)C2)c1	238820858	CPSMQTAVPUENCX-LBPRGKRZSA-N	318.329	0.954	0	40	DCAB	
Cc1cnc(N2C[C@H]3O[C@H](C[C@H]3C(=O)N3CCOCC3)C2)nc1	253601181	LIWQCXKIKOFVIM-MGPQQGTHSA-N	318.377	0.238	0	40	DCAB	
CC(=O)NCc1cnc([C@H]2CCN(C(=O)c3ocnc3C)C2)[nH]1	257260779	LEHRQRTXYZMFJM-NSHDSACASA-N	317.349	0.972	0	40	DCAB	
CN1CCC[C@@]1(CCCc1cccnc1)C(=O)NCC(N)=O	257285641	PIDBUSUHPRPZFS-INIZCTEOSA-N	304.394	0.470	0	40	DCAB	
Cc1n[nH]c(C)c1CCC(=O)N1CC[C@@H]2OCC(=O)N[C@H]2C1	257289508	PYYLQJTWXKGAAX-STQMWFEESA-N	306.366	0.075	0	40	DCAB	
CC(=O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)nc1	408012111	ZYJFRHPNDHOWTO-CQSZACIVSA-N	323.418	0.593	0	40	DCAB	
O=C1[C@H]2[C@@H](C(=O)N1c1ccccc1)[C@H]1C=C[C@@]2(C2OCCO2)O1	409306221	PHUVQVQMYVZZOM-IPJQOSJUSA-N	313.309	0.873	0	40	DCAB	
CN(C)C(=O)[C@H]1CN(C(=O)c2cccc(O)c2)Cc2ccnn21	575406936	YKKNGXSKMZJSPR-CQSZACIVSA-N	314.345	0.874	0	40	DCAB	
O=C(NC1CC1)[C@@H]1CN(C(=O)Cc2ccccn2)[C@H]2CCO[C@H]21	585109474	RWCRLEASYJIACZ-YCPHGPKFSA-N	315.373	0.519	0	40	DCAB	
CCn1cc(C(=O)N2CCC[C@]2(COC)CC(N)=O)c(C)n1	585276225	DUFLNSPKYXDKAX-OAHLLOKOSA-N	308.382	0.708	0	40	DCAB	
CN(C)Cc1cnc2n1CCN(C(=O)CC1(O)CCC1)CC2	1565548175	YWPZUHYLNIJEPF-UHFFFAOYSA-N	306.410	0.635	0	40	DCAB	
Cc1nc(C)c(C(=O)N2CC[C@@H]3OCC(=O)N(C)C[C@H]3C2)o1	2037984521	DJDYAABBDUVHMX-RYUDHWBXSA-N	307.350	0.611	0	40	DCAB	
CN(C)C(=O)COCc1ncn2c1CN(C(=O)C1CC1)CC2	2055713852	ROAHEMNLOFPWKC-UHFFFAOYSA-N	306.366	0.240	0	40	DCAB	
CC(=O)NCCS[C@@H](NC(=O)Cc1ccccc1)C(=O)O	1569070	OOQAGLRFFCYLEF-CYBMUJFWSA-N	310.375	0.625	0	40	DCAB	
Cn1nnnc1SCC(=O)N1CC(=O)Nc2ccccc21	2630578	XRFCHEZOLNQCSI-UHFFFAOYSA-N	304.335	0.288	0	40	DCAB	
CCCNC(=O)NC(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O	4515245	RTJYWGPGWKYVFQ-ZUZCIYMTSA-N	324.381	0.723	0	40	DCAB	
CN(c1cn([C@H]2CC[C@H](CO)O2)c(=O)[nH]c1=O)C1CCCCC1	6145123	DMTNMFQFGOJLAG-TZMCWYRMSA-N	323.393	0.975	0	40	DCAB	
CCN(C(=O)CSc1nncs1)[C@@H]1CCS(=O)(=O)C1	10416908	RPMDKZWJXNRYMA-MRVPVSSYSA-N	321.449	0.666	0	40	DCAB	
Cc1noc(C)c1CC(=O)OCc1nc(N)nc(N(C)C)n1	11008529	YXVUJLRLYRSKOE-UHFFFAOYSA-N	306.326	0.411	0	40	DCAB	
COc1ccc(-c2noc(C(=O)NC[C@@H](C)O)n2)cc1OC	12323504	VKYHCOYCWJGKFE-MRVPVSSYSA-N	307.306	0.864	0	40	DCAB	
O=C(C[C@H]1CSc2nccc(=O)n21)NCc1ccncc1	12666942	DYIBOAFDXRMKFN-NSHDSACASA-N	302.359	0.992	0	40	DCAB	
O=C(NC1CC1)c1ccccc1NC(=O)[C@H]1CCS(=O)(=O)C1	14671290	OWMSOFBSEHJMAR-JTQLQIEISA-N	322.386	0.952	0	40	DCAB	
CC/C(NCCCO)=C1/C(=O)NC(=O)N(c2ccccc2)C1=O	20329428	JGHLYIGKPZEFKF-OUKQBFOZSA-N	317.345	0.906	0	40	DCAB	
CCNc1nc(NCOC)nc(Oc2ccc(=O)n(C)n2)n1	20731236	MFNULJYWVMMUSS-UHFFFAOYSA-N	307.314	0.205	0	40	DCAB	
Cc1ccc(NC(=O)CN2CCN([C@@H](C)C(N)=O)CC2)cc1	23249011	ALACSWXQSMHLEM-ZDUSSCGKSA-N	304.394	0.425	0	40	DCAB	
NC(=O)C1CCN(CN2C(=O)NC3(CCCCCC3)C2=O)CC1	23584592	LUBPDQIFMHBAHA-UHFFFAOYSA-N	322.409	0.786	0	40	DCAB	
CC(=O)N1CCN(C(=O)NC[C@H]2COc3ccccc3O2)CC1	30981618	ODEDXXWNRYQCJK-ZDUSSCGKSA-N	319.361	0.700	0	40	DCAB	
COC(=O)CCN(C(=O)C(C)(C)C)[C@@H]1CCS(=O)(=O)C1	32641445	NFLCCWNNOQHHOM-SNVBAGLBSA-N	305.396	0.611	0	40	DCAB	
CCNC(=O)NC(=O)Cn1cnc2sc(CC)cc2c1=O	32747069	OVPJFKGATIQIBL-UHFFFAOYSA-N	308.363	0.866	0	40	DCAB	
Cc1ccc(-c2nnc(CCC(=O)N3CCNC(=O)C3)o2)cc1	32780984	DVCATZGHNRIHLY-UHFFFAOYSA-N	314.345	0.936	0	40	DCAB	
CC(C)n1ncc2cc(C(=O)N[C@H]3CCS(=O)(=O)C3)cnc21	40479858	CJGDTUDEHJNQLO-LBPRGKRZSA-N	322.390	0.929	0	40	DCAB	
CCN(CC)S(=O)(=O)NCc1ccnc(-n2cccn2)c1	40511358	JBIFYXDUYGDVPH-UHFFFAOYSA-N	309.395	0.944	0	40	DCAB	
C[C@H](CN1CCOCC1)NS(=O)(=O)c1ccc(F)c(F)c1	40528148	ZKSRRVYVHFHFDW-SNVBAGLBSA-N	320.361	0.964	0	40	DCAB	
Cn1nc(C(=O)NCc2cccnc2)c2c1CCS(=O)(=O)C2	41070323	WXELIHQWYRWHIQ-UHFFFAOYSA-N	320.374	0.216	0	40	DCAB	
C[C@H](NS(=O)(=O)c1cccs1)C(=O)N1CCOCC1	41248329	ZLJCYPMIHNVUFR-VIFPVBQESA-N	304.393	0.274	0	40	DCAB	
C[C@@H](C(=O)NCCc1ccc2c(c1)OCCO2)n1cncn1	44908772	OUVUIJSOUGPYRH-NSHDSACASA-N	302.334	0.969	0	40	DCAB	
Cn1nc(C(C)(C)C)cc1NC(=O)Cn1ccc(=O)n(C)c1=O	44918485	XBNCWECXCAXEGS-UHFFFAOYSA-N	319.365	0.217	0	40	DCAB	
Cc1cc(CN2CCN(C(=O)NC[C@@H]3CCCO3)CC2)on1	48261809	XIFKYABISKNKLV-ZDUSSCGKSA-N	308.382	0.989	0	40	DCAB	
Cn1cc(CNCCCNS(C)(=O)=O)c(-c2ccncc2)n1	51187374	GRLJSUQZNCRDIA-UHFFFAOYSA-N	323.422	0.511	0	40	DCAB	
O=C(Cn1cnc2cc3c(cc21)OCCO3)N1CCOCC1	64794777	LTBUINDKOIURHX-UHFFFAOYSA-N	303.318	0.666	0	40	DCAB	
C[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)c1cn(-c2ccccc2)nn1	71829612	FLWXLCBMANCBOT-VXGBXAGGSA-N	313.361	0.993	0	40	DCAB	
CCN1CCC2(CC1)OC[C@@H](C(=O)O)N2C(=O)c1ccncc1	71980210	METWCBQNMITGHZ-ZDUSSCGKSA-N	319.361	0.819	0	40	DCAB	
c1cnc(N2CCCN(Cc3cc4n(n3)CCNC4)CC2)nc1	72129045	ITFBPBHFGWXXRT-UHFFFAOYSA-N	313.409	0.489	0	40	DCAB	
COc1ccc(CNC(=O)N2C[C@@H]3C[C@H]2C(=O)O3)cc1OC	75162544	CYERBOKMLQVCGV-QWRGUYRKSA-N	306.318	0.913	0	40	DCAB	
Cc1nnc2n1C[C@@H](CNCCN1C(=O)NC(C)(C)C1=O)CC2	89740899	QFWLZORHMHQPEW-LLVKDONJSA-N	320.397	0.069	0	40	DCAB	
CC(C)CCC1CCN(C(=O)c2[nH]c(=O)[nH]c(=O)c2N)CC1	89821144	HXVWOQVBVGPDRI-UHFFFAOYSA-N	308.382	0.934	0	40	DCAB	
Cc1cc(NC(=O)N[C@H]2CCCN(S(C)(=O)=O)C2)no1	95955024	CLMAHKYNWLXUPS-VIFPVBQESA-N	302.356	0.529	0	40	DCAB	
CS(=O)(=O)N1CC[C@]2(CCCN(C(=O)c3cnccn3)C2)C1	96047099	ULOATFYFAGFDNB-AWEZNQCLSA-N	324.406	0.364	0	40	DCAB	
Cn1nccc1-c1nnn2c1CO[C@@H](CNC(=O)CC1CC1)C2	96069338	FENKJCXUQHIDRW-NSHDSACASA-N	316.365	0.494	0	40	DCAB	
CS(=O)(=O)NC[C@]12COC[C@H]1CN(Cc1ccsc1)C2	96108316	WLLWSPXJWZACJT-OLZOCXBDSA-N	316.448	0.746	0	40	DCAB	
CC(=O)N1CCOC[C@@]2(CN(Cc3ccccn3)CCO2)C1	96229525	MUTQPSHMFOCGSR-MRXNPFEDSA-N	305.378	0.531	0	40	DCAB	
CN1[C@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@@H]21	100368387	STECJAGHUSJQJN-VTMBPIDISA-N	303.358	0.918	0	40	DCAB	in-vitro
C[C@H]1CN(C)C[C@H]1NS(=O)(=O)c1ccc2c(c1)C(=O)NCC2	107058926	XDESDXJMZMBZCT-IINYFYTJSA-N	323.418	0.201	0	40	DCAB	
Cc1ccn2c(O)c(C(=O)NC[C@H]3CCCO3)c(=O)nc2c1	140424444	SITGXSGDNKNZBV-SNVBAGLBSA-N	303.318	0.617	0	40	DCAB	
CNS(=O)(=O)[C@H]1CCN(C(=O)c2c(F)ccc(F)c2F)C1	195567233	ROPSYMDIOBGRFA-ZETCQYMHSA-N	322.308	0.868	0	40	DCAB	
CCS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@@]1(CN)C(=O)O	218617906	RGJJSLSYXBYDMD-GMXVVIOVSA-N	301.339	0.756	0	40	DCAB	
O=C(NCc1nc(-c2ccnc(O)c2)no1)NC[C@H]1CCCO1	253537720	QFQYEDPXAGGIOS-SNVBAGLBSA-N	319.321	0.815	0	40	DCAB	
CC(C)N1CCN(C(=O)CCOc2ccccc2)C[C@H]1C(N)=O	257220467	DKYFRFZOSIMSPQ-HNNXBMFYSA-N	319.405	0.862	0	40	DCAB	
COCC1(O)CCN(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)CC1	1551489971	GIINNDVVKQFSKB-HUUCEWRRSA-N	319.405	0.794	0	40	DCAB	
Cc1ncnc(N2CCO[C@@H](C(=O)N3CCSCC3)C2)c1C	1888834967	AIBDKFGQEXDGFI-CYBMUJFWSA-N	322.434	0.874	0	40	DCAB	
CSCC[C@@H]1NC(=O)N(CC(=O)Nc2cc(C)on2)C1=O	3307352	JDEJGLFLTXKNIX-QMMMGPOBSA-N	312.351	0.595	0	40	DCAB	
O=C(C[C@H](NCc1cccnc1)C(=O)O)NCc1ccco1	4116957	YHDFOYHIYSZPLK-ZDUSSCGKSA-N	303.318	0.924	0	40	DCAB	
CC(=O)[C@H](C)n1c(=O)c2c(nc3n(C)c(C)c(C)n23)n(C)c1=O	4314498	ZERSFTGRSPPCRT-VIFPVBQESA-N	317.349	0.453	0	40	DCAB	
COc1ccc(N2C[C@H](NC(=O)NCCCO)CC2=O)cc1	4479568	YZDVQTGHUCZUBZ-LLVKDONJSA-N	307.350	0.482	0	40	DCAB	
CCOC(=O)[C@]1(C)N[C@@H](c2cccs2)[C@H]2C(=O)N(C)C(=O)[C@H]21	4883617	NPGQAVBZJYQQNO-USXUVBGUSA-N	322.386	0.945	0	40	DCAB	
O=C(N[C@H]1CC(=O)N(c2ccc(F)cc2)C1)NN1CCOCC1	5195219	WBRAYWZCRIHYML-LBPRGKRZSA-N	322.340	0.477	0	40	DCAB	
COc1cc(/C=C2/NC(=O)N(C)C2=O)ccc1OCC(N)=O	8091576	HILFPMRZXZNSGU-WEVVVXLNSA-N	305.290	0.082	0	40	DCAB	
C[C@@H](C(=O)NC(N)=O)N1CCN(CCc2ccccc2)CC1	23249385	PBUWSGGJBSYAJG-ZDUSSCGKSA-N	304.394	0.430	0	40	DCAB	
CCN(CCCO)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	24932398	AGSMITXTMOANTD-UHFFFAOYSA-N	318.377	0.376	0	40	DCAB	
CC(C)CN1C[C@@H](C(=O)NCc2nnc3ccccn23)CC1=O	29760686	NMKVVUIUZCZXOJ-LBPRGKRZSA-N	315.377	0.850	0	40	DCAB	
Cc1noc(C)c1C(=O)NC1CCN(S(C)(=O)=O)CC1	40497303	ZUHIQDQXKSRDCP-UHFFFAOYSA-N	301.368	0.445	0	40	DCAB	
CC1CCN(S(=O)(=O)NC[C@H](C)N2CCOCC2)CC1	40510943	JCVKCLMKXRKHNS-ZDUSSCGKSA-N	305.444	0.273	0	40	DCAB	
COc1ccc(CCNC(=O)N2CC[C@@H](C(N)=O)C2)cc1OC	43000772	YYSSLVWPTJIEQI-GFCCVEGCSA-N	321.377	0.763	0	40	DCAB	
CCN1C[C@H](C(=O)NCCNC(=O)c2ccccc2)CC1=O	46196053	SDDDGCGAOKRZDD-CYBMUJFWSA-N	303.362	0.401	0	40	DCAB	
CN1CCN(C(=O)c2ccccc2N(C)S(C)(=O)=O)CC1	47080705	IQHXAPQJWJRQHR-UHFFFAOYSA-N	311.407	0.470	0	40	DCAB	
Cc1cc(C)n(C[C@@H](C)CNC(=O)CC[C@H]2NC(=O)NC2=O)n1	48410039	DNOGFUGOCIWLFK-JOYOIKCWSA-N	321.381	0.240	0	40	DCAB	
C[C@]1(C(=O)N2CCCN(CC(N)=O)CC2)CC1(Cl)Cl	49090346	MCQQUICKVYHSRU-LLVKDONJSA-N	308.209	0.590	0	40	DCAB	
C[C@H](NC(=O)CCN1CCN(CCO)CC1)c1ccccc1	54424023	URDUVJKTFHMINU-HNNXBMFYSA-N	305.422	0.864	0	40	DCAB	
Cc1cc(C(=O)NC2CCN(C(=O)[C@H]3CCCO3)CC2)on1	58173078	QNNHJFYSTYVWBW-GFCCVEGCSA-N	307.350	0.883	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2CC[C@H](C(=O)O)C2)cc1C(N)=O	62132650	PGKQEISEQGOCBJ-VIFPVBQESA-N	312.347	0.189	0	40	DCAB	
Cc1nc(C)n(C[C@H]2CCCN2Cc2nnnn2C2CC2)n1	69493143	BEVVFAQDYSFHQE-CYBMUJFWSA-N	302.386	0.881	0	40	DCAB	
CC(C)c1nc(C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)c[nH]1	69975387	GBVCHUZOYQTESO-CYBMUJFWSA-N	320.393	0.997	0	40	DCAB	
Cc1csc(NC(=O)CN2CCO[C@H](Cn3cncn3)C2)n1	70004046	DVUCHDPTIZBMKD-NSHDSACASA-N	322.394	0.383	0	40	DCAB	
CNC(=O)[C@@H]1CN(C)CCN1C(=O)c1cc2cc(F)ccc2[nH]1	72350916	IKPVPMAEOWGESI-AWEZNQCLSA-N	318.352	0.809	0	40	DCAB	
CCOC(=O)[C@H]1CCCN(C(=O)CN2CCOC(C)(C)C2)C1	73872111	UAMJFFNDKDRQGF-ZDUSSCGKSA-N	312.410	0.899	0	40	DCAB	
CN1CCN(C(=O)CSc2nnc(-c3ccncc3)o2)CC1	75332328	GWBIVLFEMXNWRM-UHFFFAOYSA-N	319.390	0.998	0	40	DCAB	
O=C1CCCN1CCCN1CCO[C@H](CNc2cccnn2)C1	84429223	YFSLPNLKDKKUNO-CQSZACIVSA-N	319.409	0.602	0	40	DCAB	
O=C(Nc1nncs1)[C@@H]1COCC(=O)N1Cc1ccccc1	89834840	WQPMPNYRPDXWJA-NSHDSACASA-N	318.358	0.904	0	40	DCAB	
C[C@H](CN1CCOCC1)NC(=O)NCc1ccnc(N(C)C)c1	89900536	ZSMGPWVJUZEJSH-CYBMUJFWSA-N	321.425	0.668	0	40	DCAB	
CC(C)OC(=O)CCNS(=O)(=O)N1C[C@H](C)O[C@@H](C)C1	89936750	XCBGHDXVURLJKC-QWRGUYRKSA-N	308.400	0.272	0	40	DCAB	
O=C(NCC1CC1)C1=NO[C@]2(CCN(C(=O)c3ccno3)C2)C1	96074495	MOWFSONNSIALIM-OAHLLOKOSA-N	318.333	0.562	0	40	DCAB	
CN(C)C(=O)COC[C@H]1CN(CC2CC2)Cc2nnn(C)c21	96086926	LXHNLSLIEWGIKH-GFCCVEGCSA-N	307.398	0.229	0	40	DCAB	
CS(=O)(=O)NC[C@]12COC[C@H]1CN(Cc1cccs1)C2	96108314	OQPUZDRXAXYBKB-YPMHNXCESA-N	316.448	0.746	0	40	DCAB	
Cn1ccnc1CN1C[C@H](NC(=O)C2CC2)[C@@H]2OCCC[C@@H]21	96185902	VRVADYGJAWXGPR-YDHLFZDLSA-N	304.394	0.678	0	40	DCAB	
CS(=O)(=O)N1CCCn2nnc(COCC3CC3)c2C1	96258986	XDTWXKDJMASBGD-UHFFFAOYSA-N	300.384	0.370	0	40	DCAB	
Cc1nn(C(C)(C)C)c(=O)n1CC(=O)N1C[C@@H](C)O[C@H](C)C1	97235246	XGPKZNRSSLBKMG-GHMZBOCLSA-N	310.398	0.744	0	40	DCAB	
C[C@@H](CN1CCC(N2CCO[C@H](C)C2)CC1)C(=O)OCCO	107149767	VUJICXWPYPGXSV-UONOGXRCSA-N	314.426	0.343	0	40	DCAB	
Cc1cnc(C(=O)N2CCC3(CC(NS(C)(=O)=O)C3)C2)cn1	108525714	GYPSDFQPZRCNEF-UHFFFAOYSA-N	324.406	0.329	0	40	DCAB	
O=C1NC(=O)c2cc(S(=O)(=O)NCc3ccco3)ccc21	226860063	JARPHSGVSYEPOO-UHFFFAOYSA-N	306.299	0.642	0	40	DCAB	
O=C(Cc1ccsc1)N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O	257228085	FSFUKZKSCMIYIT-UMVBOHGHSA-N	310.419	0.631	0	40	DCAB	
CS(=O)(=O)c1cn[nH]c1[C@@H]1COCCN1C1CCOCC1	257228185	FSRYFIOWQGBXQK-NSHDSACASA-N	315.395	0.366	0	40	DCAB	
COc1ccc(F)cc1C(=O)N1CC[C@H](O)[C@@H](NC(C)=O)CC1	257230500	GCOTZGZUCNSYNN-KBPBESRZSA-N	324.352	0.936	0	40	DCAB	
Cc1cc2ncc(C(=O)N[C@H]3CS(=O)(=O)C3(C)C)c(C)n2n1	521396464	STYRTALJFWACEA-NSHDSACASA-N	322.390	0.652	0	40	DCAB	
CC(C)c1nnc(NC(=S)N[C@@H]2CCS(=O)(=O)C2)s1	575420633	DAWROWOUIMVBLR-SSDOTTSWSA-N	320.465	1.135	0	40	DCAB	
O=C(O)[C@@H]1COCCN1C(=O)Cc1ccc2c(c1)CCCO2	580431643	VLYKRAXPWRXRLD-ZDUSSCGKSA-N	305.330	0.866	0	40	DCAB	
Cc1cc(C)c2c(c1)N(C(=O)Cn1nc(C)n(C)c1=O)CCO2	585140811	JRPUJIWHCFEQMD-UHFFFAOYSA-N	316.361	0.933	0	40	DCAB	
CCc1cnc(OC2CCN(S(=O)(=O)N(C)C)CC2)nc1	1775972541	KBMNAQFFBAMSDQ-UHFFFAOYSA-N	314.411	0.689	0	40	DCAB	
O=C([C@H]1CN(c2ccncc2Cl)CCO1)N1CCOCC1	1889096177	ATBIAUHWMWVCAD-CYBMUJFWSA-N	311.769	0.799	0	40	DCAB	
CN(Cc1cnn(C)c1)S(=O)(=O)c1cccc(C(=O)O)c1	37493641	MYTDYTAROLKTCT-UHFFFAOYSA-N	309.347	0.939	0	40	DCAB	
COC(=O)[C@@](NS(C)(=O)=O)(c1cccn1C)C(F)(F)F	2469700	KYIKNGAEVVFHGI-VIFPVBQESA-N	314.285	0.505	0	40	DCAB	
CN1N=C(C(=O)N2CCN(Cc3cscn3)CC2)CCC1=O	55436645	RGOYLKQVSZADBC-UHFFFAOYSA-N	321.406	0.396	0	40	DCAB	
CCNC(=O)COc1ccc(NC(=O)c2nccnc2N)cc1	25652229	BOHPSNZWTZTSQJ-UHFFFAOYSA-N	315.333	0.826	0	40	DCAB	
O[C@@H](CNC[C@@H]1CNc2ccnn2C1)COc1ccccc1	58307294	JWLBVYVCBGYCSR-KGLIPLIRSA-N	302.378	0.954	0	40	DCAB	
O=C(Cn1cnc2ccccc2c1=O)NO[C@H]1CCCCO1	58418165	JLSFTOSOZBXUMV-AWEZNQCLSA-N	303.318	0.971	0	40	DCAB	
COc1ccc(OC)c(NC(=O)CN2C(=O)CN(C)C2=O)c1	3376934	QJIIDTABDDRZAP-UHFFFAOYSA-N	307.306	0.536	0	40	DCAB	
C[C@H](C(=O)N(C)C[C@H]1COc2ccccc2O1)S(C)(=O)=O	45881503	MISSMZQQHRHMMJ-MNOVXSKESA-N	313.375	0.718	0	40	DCAB	
O=C(NCc1ccnc(N2CCOCC2)c1)Nc1cn[nH]c1	45845316	RARVKWQWEBWXGM-UHFFFAOYSA-N	302.338	0.963	0	40	DCAB	
COC[C@@H](O)CN(C)C(=O)NCCc1ccc2c(c1)OCCO2	65428654	LTVRFZFOMBHABP-ZDUSSCGKSA-N	324.377	0.649	0	40	DCAB	
NC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCC2	19791883	GNHVOJOKJJKBBJ-UHFFFAOYSA-N	309.391	0.606	0	40	DCAB	
NC(=O)c1ccsc1NC(=O)COC(=O)c1ccc[n+]([O-])c1	6650045	VOODANNQRIHYPG-UHFFFAOYSA-N	321.314	0.276	0	40	DCAB	
CCn1c(SCCO)nc2cc(S(N)(=O)=O)ccc21	6971220	BJNNINQJDHWHHX-UHFFFAOYSA-N	301.393	0.788	0	40	DCAB	
COCCNC(=O)CN1CCc2cc(OC)c(OC)cc2C1	16341021	LZXYLIVMLLDDJO-UHFFFAOYSA-N	308.378	0.825	0	40	DCAB	
COC[C@]1(C)NC(=O)N(C[C@H](O)COc2cccc(C)c2)C1=O	69418776	HKQHITDFCLXJOJ-LRDDRELGSA-N	322.361	0.692	0	40	DCAB	
CC[C@H]1CN(CC(=O)Nc2cc(C)nn2C)CCN1C[C@@H](C)O	71864679	IMJJBLQJFNYULN-KGLIPLIRSA-N	323.441	0.444	0	40	DCAB	
Cc1nc2n(n1)C[C@@H](NC[C@H](O)COc1ccccc1)CC2	69975959	QBERJFGKPFPSBS-KBPBESRZSA-N	302.378	0.931	0	40	DCAB	
CN(Cc1nnc(C2CC2)o1)[C@H]1CCN(CC(=O)NC2CC2)C1	83867852	MHTKAWPRMNRFDA-ZDUSSCGKSA-N	319.409	0.732	0	40	DCAB	
Cc1nn(C)c(C)c1[C@H](C)NC(=O)CC[C@@H]1NC(=O)NC1=O	97985455	VHUFPZXLYHSJNF-XVKPBYJWSA-N	307.354	0.202	0	40	DCAB	
C[C@H](CCc1cccn1C)NC(=O)NCCS(C)(=O)=O	76069867	WKNALZKCIYFXCJ-LLVKDONJSA-N	301.412	0.690	0	40	DCAB	
C[C@@H]([C@@H](C)N(C)CC(=O)N(C)Cc1ccco1)S(C)(=O)=O	79100394	LTRRBBIPDHUVDD-NEPJUHHUSA-N	316.423	0.991	0	40	DCAB	
O=C(CN1C(=O)CCC1=O)NC[C@@](O)(c1ccco1)C1CC1	75154881	HYCGQADTYFHCRA-HNNXBMFYSA-N	306.318	0.142	0	40	DCAB	
Nc1ccc2nc([C@H]3CC(=O)N(N(O)C(=O)O)C3=O)ccc2c1	96125866	HJSLLDMCEGRNTK-SECBINFHSA-N	316.273	0.944	0	40	DCAB	
COCC(=O)NC[C@]12COC[C@H]1CN(Cc1ccccn1)C2	96108398	HGYVEWDZLZRJLN-CJNGLKHVSA-N	305.378	0.293	0	40	DCAB	
Cc1ncsc1CN1C[C@@H](O)[C@H](NC(=O)c2cscn2)C1	257209579	BQYKFIWHYPMDTI-MWLCHTKSSA-N	324.431	0.883	0	40	DCAB	
Cc1cc(CC[C@@H]2CN(C(=O)CCC(=O)O)CCO2)ncn1	257271925	NAJPCZWPJHIAGV-CYBMUJFWSA-N	307.350	0.810	0	40	DCAB	
CN(C)C[C@@]1(O)CCN(C(=O)c2ccc3oc(=O)n(C)c3c2)C1	257210252	BTUVJZRWJBZOSP-INIZCTEOSA-N	319.361	0.270	0	40	DCAB	
O=C(OCc1cccc2c1OCCO2)[C@@H]1CCS(=O)(=O)C1	63238913	MFZHILQLYSDZGP-LLVKDONJSA-N	312.343	0.936	0	40	DCAB	
O=C(N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O)c1cccc(F)c1O	257270051	MSOWBMZGOVOWQD-UMVBOHGHSA-N	324.352	0.485	0	40	DCAB	
CS(=O)(=O)c1cn[nH]c1[C@H]1CCCN(Cc2c[nH]cn2)C1	257306240	STKLSKIEBPTWCP-JTQLQIEISA-N	309.395	0.916	0	40	DCAB	
CCOC(=O)CN1CCC(C(=O)N2C[C@H](C)O[C@@H](C)C2)CC1	51764758	NJESQKRSJYZCLP-STQMWFEESA-N	312.410	0.897	0	40	DCAB	
Cc1ccc(CN(C)C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)o1	40479545	AGVCUFRSDGWDBI-SOFGYWHQSA-N	317.345	0.657	0	40	DCAB	
OC[C@]1(Cc2ccccc2)CN(CC2(O)CCOCC2)CCO1	1615142779	AKTUVWHAAHVJHF-SFHVURJKSA-N	321.417	0.834	0	40	DCAB	
O=C(c1cnccn1)N1CC[C@@H](S(=O)(=O)Cc2ccco2)C1	206690972	CZVBTFNWXGZLMT-GFCCVEGCSA-N	321.358	0.899	0	40	DCAB	
CCOC(=O)/C(C(N)=O)=C1\OC(c2ccc(OC)cc2)=NN1C	6463248	ABMFBJSLJIYSNA-KAMYIIQDSA-N	319.317	0.579	0	40	DCAB	
COc1ccnc(N2C[C@H]3CN(Cc4nc(C)no4)C[C@@H]3C2)n1	1888843481	ATQOQJPAGQOPAN-VXGBXAGGSA-N	316.365	0.745	0	40	DCAB	
Cc1nc(N2CC(CN(C)S(C)(=O)=O)C2)c2ccncc2n1	1888857107	MXMDZBPPJCQAIR-UHFFFAOYSA-N	321.406	0.661	0	40	DCAB	
COCCN[C@H]1CSC2(C1)CN(C(=O)c1cc(C)nn1C)C2	2056223703	BHZAFRKUEJWOHJ-GFCCVEGCSA-N	324.450	0.665	0	40	DCAB	
CNC(=O)CSc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1	5082332	DBNBPVRDFDRZLF-UHFFFAOYSA-N	323.334	0.036	0	40	DCAB	
COCCNC(=O)C1(n2cccn2)CCN(C(=O)C(C)C)CC1	2055781627	YOUPQAHQINSPGJ-UHFFFAOYSA-N	322.409	0.619	0	40	DCAB	
CC(C)C(=O)N[C@H]1COC2(CCN(C(=O)c3cc[nH]n3)CC2)C1	2055747301	YFOXNNXSJUWNHP-GFCCVEGCSA-N	320.393	0.946	0	40	DCAB	
O=C(NCC1(N2CCOCC2)CCC1)C(=O)Nc1ccccc1	1775974290	FODQDBGHSFPUKP-UHFFFAOYSA-N	317.389	0.996	0	40	DCAB	
CC(=O)OC(C)(C)C(=O)NCC1CCN([C@@H]2CCOC2)CC1	575617155	ZUJUFVQOLGSMTK-CQSZACIVSA-N	312.410	0.945	0	40	DCAB	
C[C@H](C(=O)O)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1O2	72326745	YLNQQEFNRRXEJU-HWPZZCPQSA-N	318.329	0.991	0	40	DCAB	
CN(C(=O)[C@H]1CC(=O)Nc2ccccc21)[C@@H]1CCS(=O)(=O)C1	40488069	SZIKDGASECNMMS-PWSUYJOCSA-N	322.386	0.758	0	40	DCAB	
COCCN1CCN(CC(=O)N(C)Cc2ccsc2)CC1	54188047	ZOVRHRRJNKUVCT-UHFFFAOYSA-N	311.451	0.971	0	40	DCAB	
CCNC(=O)c1cc(S(=O)(=O)NCCC(=O)O)c(C)s1	6680063	GIYUNJAIGSJXKF-UHFFFAOYSA-N	320.392	0.559	0	40	DCAB	
COc1cccc(-n2nnc(C(=O)NCCCC(N)=O)c2C)c1	42924630	XHJGORMAKMSGKC-UHFFFAOYSA-N	317.349	0.580	0	40	DCAB	
CCCN(CCC)S(=O)(=O)NCC1(C(N)=O)CCOCC1	55246040	SDILEXWDJWRLJP-UHFFFAOYSA-N	321.443	0.225	0	40	DCAB	
CC(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1	44567232	GNBXAYUQXULFCP-UHFFFAOYSA-N	302.327	0.805	0	40	DCAB	
COc1ccc2c(CCNc3nnc(C)c(=O)n3N)c[nH]c2c1	27526464	KPCVNJSYGWEPBW-UHFFFAOYSA-N	314.349	0.805	0	40	DCAB	
NC(=O)Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2ccccc21	36008617	VCPPAXJXYCTAFD-UHFFFAOYSA-N	313.288	0.777	0	40	DCAB	
CC(C)(C)c1nc(CN2CCC[C@@H](NS(C)(=O)=O)C2)no1	44977454	JKXNCRLQCUUFGW-SNVBAGLBSA-N	316.427	0.881	0	40	DCAB	
CN(C)C(=O)COCC[C@H]1CO[C@H]2CN(c3ncccn3)C[C@@H]12	306128162	GSMHAZQQBAMCOD-IHRRRGAJSA-N	320.393	0.423	0	40	DCAB	
COc1ccc(OC)c(NC(=O)C[C@@H]2C(=O)Nc3ncnn32)c1	13693207	QLDROEAPKXTEQS-SNVBAGLBSA-N	317.305	0.817	0	40	DCAB	
CCCn1c(N)c(C(=O)CSc2nccn2C)c(=O)[nH]c1=O	6370050	CZNAEGGXAVLQBJ-UHFFFAOYSA-N	323.378	0.237	0	40	DCAB	
NC(=O)CNC(=O)c1nn(-c2ccccc2F)c2c1CCC2	65513327	BQLNHMHPOLUBDP-UHFFFAOYSA-N	302.309	0.715	0	40	DCAB	
CNC(=O)NC(=O)[C@H](Sc1nnnn1C)c1ccccc1	6643607	QVXJCCKCBILPLN-SECBINFHSA-N	306.351	0.499	0	40	DCAB	
COc1ccccc1C(=O)NCc1cc(=O)n(C)c(=O)n1C	6662518	KEDMAROCASEWQX-UHFFFAOYSA-N	303.318	0.023	0	40	DCAB	
COc1ccc([C@H]2C=C(C(=O)O)Nc3nnnn32)cc1OC	4942699	QIIMLHPPTOESNG-SECBINFHSA-N	303.278	0.674	0	40	DCAB	
CCN(CCNC(=O)N1CCNC(=O)C1)c1ccccc1C	80021152	VIAXJWDWUFVYKJ-UHFFFAOYSA-N	304.394	0.963	0	40	DCAB	
C[C@H](O)CN1CCN(C(=O)Cc2ccc3c(c2)OCCO3)CC1	71871012	LEWSXQQCWLPAEY-ZDUSSCGKSA-N	320.389	0.525	0	40	DCAB	
Clc1snnc1CN1CCO[C@H](Cn2cncn2)C1	72253367	LMJFWTIXSANOGW-QMMMGPOBSA-N	300.775	0.684	0	40	DCAB	
O=C(CN1CCCCC1=O)NCCc1nnc2n1CCCCC2	97292306	ZWMVGBWGPIHMDD-UHFFFAOYSA-N	319.409	0.676	0	40	DCAB	
CN1CCO[C@@H](C(=O)NCCc2nc(-c3ccccc3)n[nH]2)C1	97379623	TYZPAGQFOIAURP-CYBMUJFWSA-N	315.377	0.461	0	40	DCAB	
c1nc(CN2CCC[C@H](c3cc(N4CCNCC4)n[nH]3)C2)n[nH]1	1549285623	ABWHODSAHOPBAN-LBPRGKRZSA-N	316.413	0.317	0	40	DCAB	
CCC[C@H](O)C[C@@H]1C[C@H](O)/C=C/[C@H](O)[C@H](O)C(C)(C)C(=O)O1	67913860	SGGHIPLOACRCAZ-UOPWFKHBSA-N	316.394	0.518	0	40	DCAB	biogenic,in-vitro
CCS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)C1(CN)CN	218144080	HUUCMBCUMFBAET-OLZOCXBDSA-N	312.391	0.220	0	40	DCAB	
O=C(NCc1cccs1)C1CN(S(=O)(=O)C2CC2)C1	70818333	XAVVRZKCIBAPOR-UHFFFAOYSA-N	300.405	0.788	0	40	DCAB	
Cc1cc(CCC(=O)N(C)CCO)nc([C@H]2CCCN2C)n1	72366475	MGPKONUXAXELRH-CQSZACIVSA-N	306.410	0.935	0	40	DCAB	
C[C@@H](CNC(=O)C1(O)Cc2ccccc2C1)CN1CCOCC1	81432360	KKSSMKCMGMRLQC-AWEZNQCLSA-N	318.417	0.601	0	40	DCAB	
CS(=O)(=O)N1CCC2(CC[C@@H](C(=O)NCC3CC3)O2)CC1	96109913	CBUUTRDSXIDJQO-LBPRGKRZSA-N	316.423	0.486	0	40	DCAB	
O=C(O)[C@@H]1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)C1	96517432	CEJVOASBZGSEAB-SSDOTTSWSA-N	312.303	0.216	0	40	DCAB	
CC(C)N(C)Cc1nnc2n1CCN(Cc1nccn1C)C2	96259844	LIPFRMGZVQYFMZ-UHFFFAOYSA-N	303.414	0.868	0	40	DCAB	
COCCNC(=O)[C@H]1CN(Cc2ccoc2)Cc2ccnn21	247848003	NPZGSMOGZKQOAV-CQSZACIVSA-N	304.350	0.796	0	40	DCAB	
Cc1ccnc([C@@H]2CN(C(=O)Cc3nonc3C)CCO2)n1	257226125	FJFQTHCOKUPJKZ-LBPRGKRZSA-N	303.322	0.619	0	40	DCAB	
CC(=O)N1CCNC[C@H]1C(=O)N(C)CCOc1ccccc1F	257226523	FKZGSMNKBRUTHN-AWEZNQCLSA-N	323.368	0.483	0	40	DCAB	
COCC(=O)N1CC[C@@H](Cc2cncc(-c3ccnn3C)n2)C1	257289004	PWOVIYCHCCYTTH-LBPRGKRZSA-N	315.377	0.915	0	40	DCAB	
COc1cccc(S(=O)(=O)N(C)[C@@H]2CCC[C@@H](O)[C@@H]2O)c1	257287821	PRQLTJPUNKYOQY-MGPQQGTHSA-N	315.391	0.590	0	40	DCAB	
CNC(=O)[C@@H]1CNCCN1C(=O)CCN(C)c1ccc(F)cc1	257299226	RPEKHIVPBORKKS-AWEZNQCLSA-N	322.384	0.198	0	40	DCAB	
NC(=O)[C@H]1CCCN1S(=O)(=O)c1cnn(-c2ccccc2)c1	71832837	REQBPMZVELLCMA-CYBMUJFWSA-N	320.374	0.511	0	40	DCAB	
CCSCCOC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1	48764806	QGFYWRDZCGXBGL-UHFFFAOYSA-N	316.404	0.780	0	40	DCAB	
O=C(Nc1cccnc1)C(=O)N1CCN(c2ncccn2)CC1	38719847	HDANSPUSKLWVOT-UHFFFAOYSA-N	312.333	0.159	0	40	DCAB	
COC(=O)CN1C(=O)N/C(=C/c2ccc(OC)c(OC)c2)C1=O	5006436	ZVLBZOLWSXBTMN-UXBLZVDNSA-N	320.301	0.770	0	40	DCAB	
CC(C)[C@@H](C)NC(=O)COC(=O)c1cccc(-n2cnnn2)c1	12795915	DCAOWNNWWYHWON-LLVKDONJSA-N	317.349	0.980	0	40	DCAB	
O=C(CN1CCc2nc(N3CCCC3)[nH]c(=O)c2C1)NC1CC1	19015009	UNKZEMHGSMYSHC-UHFFFAOYSA-N	317.393	0.007	0	40	DCAB	
O=C([C@H]1CN(c2ccc(Cl)cn2)CCO1)N1CCOCC1	1889096403	XIZOQZWYROVEAO-GFCCVEGCSA-N	311.769	0.799	0	40	DCAB	
Cn1c(N2CCO[C@H](C(=O)N3CCCC3)C2)nc2cccnc21	1889114192	VXGLILBCJPATHX-ZDUSSCGKSA-N	315.377	0.796	0	40	DCAB	
Cc1nn(C)cc1C(=O)N1CC[C@]2(COCC(=O)N(C)C2)C1	2037984804	OIXHHDRKCLLPRW-OAHLLOKOSA-N	306.366	0.049	0	40	DCAB	
CN(C)C[C@H]1CO[C@@]2(COCCN(C(=O)c3cc[nH]c3)C2)C1	1565544345	IQUIAZHWUJZADX-BBRMVZONSA-N	307.394	0.824	0	40	DCAB	
Cc1cnc2c(c1NCc1cccnc1)c(=O)n(C)c(=O)n2C	12226737	ZADNMVGCMDCAMW-UHFFFAOYSA-N	311.345	0.948	0	40	DCAB	
CN(C)C(=O)C1(n2ccnc2)CCN(Cc2cn[nH]c2)CC1	2055704322	KFFNFNTVYBEHGO-UHFFFAOYSA-N	302.382	0.686	0	40	DCAB	
O=C(Cn1ccc(=O)[nH]c1=O)N(Cc1cccs1)C1CC1	30302529	INNWHJKYGMAFDA-UHFFFAOYSA-N	305.359	0.789	0	40	DCAB	
NC(=O)C1CCN(C(=O)[C@@H]2Cc3ccccc3C(=O)O2)CC1	40460939	QNWCYJSEJPRDTO-ZDUSSCGKSA-N	302.330	0.492	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)NCCCn2cccn2)C[C@@H](C)O1	40504540	BCDGYVTYYTWZGJ-TXEJJXNPSA-N	302.400	0.217	0	40	DCAB	
COc1ccc(CCNc2c(NCCN(C)C)c(=O)c2=O)cc1	101691156	ZALSKAQZAWJENZ-UHFFFAOYSA-N	317.389	0.919	0	40	DCAB	
COc1ccc(-c2[nH]c3c(=O)n(C)c(=O)n(C)c3c2O)cc1	510448	PDEKQYCKMHTARW-UHFFFAOYSA-N	301.302	0.947	0	40	DCAB	
O=C(Cc1ccc(-n2cnnn2)cc1)N1CCO[C@@H]2CCC[C@@H]21	53385132	ITRUYJZCQLTRQY-LSDHHAIUSA-N	313.361	0.985	0	40	DCAB	
Cc1cccc(NS(=O)(=O)c2c(C)n(C)c(=O)n(C)c2=O)c1	4270171	XIERAIGNAAXUHV-UHFFFAOYSA-N	323.374	0.502	0	40	DCAB	
CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)NC(=O)NC)C1=O	4305837	ZYHXALLXPWRJIP-OAHLLOKOSA-N	318.333	0.299	0	40	DCAB	
CC[C@H]1CN(S(C)(=O)=O)CC[C@H]1CC(=O)NCCOC	5414196	ZPJFNJKFNTZLBA-RYUDHWBXSA-N	306.428	0.447	0	40	DCAB	biogenic,in-vitro
O=C(CN1CCNC(=O)C1)NCCc1nc2ccccc2s1	15479732	WUALJNMOEZAVHC-UHFFFAOYSA-N	318.402	0.387	0	40	DCAB	
Cc1nn(C)cc1NC(=O)CN1CCN(C2CCCC2)C(=O)C1	19658898	UGVXMHKNKMOJJT-UHFFFAOYSA-N	319.409	0.754	0	40	DCAB	
CCN1CCN(CC(=O)NC(=O)NCCCOC(C)C)CC1	22793312	HGFXPMCCIGWMIX-UHFFFAOYSA-N	314.430	0.265	0	40	DCAB	
COCCNC(=S)NNS(=O)(=O)c1ccc(C)cc1	23485072	IKFAOMLEPQCWKZ-UHFFFAOYSA-N	303.409	0.299	0	40	DCAB	
COC(=O)C[C@@H]1C(=O)NCCN1C(=O)C(=O)c1ccc(C)cc1	25028498	PFDPRQIPURMCGQ-GFCCVEGCSA-N	318.329	0.068	0	40	DCAB	
Cn1cc(NC(=O)c2cccc(CN3C(=O)CNC3=O)c2)cn1	25308638	HQPUMFBEKFEIDW-UHFFFAOYSA-N	313.317	0.724	0	40	DCAB	
CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)N2CCNC(=O)C2)C1	28622745	WRLYGJBLDTXXAX-LLVKDONJSA-N	311.382	0.592	0	40	DCAB	
Nc1ccccc1C1=NN[C@]2(CC(c3ccco3)=NN2)C(=O)N1	32815344	UJRMZCPFGRZORA-OAHLLOKOSA-N	310.317	0.337	0	40	DCAB	
Cc1ccnn1CCNC(=O)C(=O)Nc1n[nH]c2ncccc12	40284496	OBMYIZOAABHOTP-UHFFFAOYSA-N	313.321	0.218	0	40	DCAB	
O=C(Cn1cnc2ccc(F)cc2c1=O)NC[C@H]1CCOC1	40514269	BLXDKONSOMOCCC-SNVBAGLBSA-N	305.309	0.688	0	40	DCAB	
C[C@@H]1Oc2ccccc2N(CC(=O)NC[C@H]2CCOC2)C1=O	41370332	YRJKZQFDFZXJIV-NWDGAFQWSA-N	304.346	0.953	0	40	DCAB	
CO[C@H](CNS(=O)(=O)N1CCOCC1)c1ccccc1	44936167	DTUYQZXWLLHBJQ-CYBMUJFWSA-N	300.380	0.541	0	40	DCAB	
C[C@@H]1CN(C(=O)Cc2ccc(-n3cnnn3)cc2)[C@H](C)CO1	47447346	CIGCNGKSPUBYSA-VXGBXAGGSA-N	301.350	0.841	0	40	DCAB	
Cc1cc(=O)n(CC(=O)NCc2ccc3c(c2)OCO3)c(N)n1	49410986	VAHTWUNOABXENP-UHFFFAOYSA-N	316.317	0.179	0	40	DCAB	
COc1ccc(OC)c(CCNC(=O)[C@@H]2CC(=O)N(C)C2)c1	53348231	CHOMYYRFDBKDJJ-GFCCVEGCSA-N	306.362	0.841	0	40	DCAB	
COCCN(CC(N)=O)S(=O)(=O)c1ccc2c(c1)CCC2	58185180	VHYGIVBFQRVLFJ-UHFFFAOYSA-N	312.391	0.298	0	40	DCAB	
O[C@@H](CNC[C@H]1CNc2ccnn2C1)COc1ccccc1	58307297	JWLBVYVCBGYCSR-KBPBESRZSA-N	302.378	0.954	0	40	DCAB	
NC(=O)Cn1cc(NC(=O)NC[C@H](O)c2ccc(F)cc2)cn1	65422804	DGRGQZXAILWPBK-LBPRGKRZSA-N	321.312	0.363	0	40	DCAB	
C[C@H](CNC(=O)Nc1cnn(CC(N)=O)c1)CN1CCCC1	65429148	FPHCUQAJMMRDNK-LLVKDONJSA-N	308.386	0.222	0	40	DCAB	
CCS(=O)(=O)c1ccccc1C(=O)N[C@H]1CC(=O)N(C)C1	71186138	YRHBVMGIYYMYMT-JTQLQIEISA-N	310.375	0.441	0	40	DCAB	
COc1cccc(C(=O)N2CCN(C[C@H](C)O)CC2)c1OC	71870976	SSNBTBHVKMCZKV-LBPRGKRZSA-N	308.378	0.842	0	40	DCAB	
C[C@H](C(=O)NC[C@H]1CCCO1)N1CCCC[C@@H]1Cn1cncn1	71878708	LNZIKERFRJALBS-RBSFLKMASA-N	321.425	0.816	0	40	DCAB	
CN(CC(=O)N1CCC[C@H](c2ccn[nH]2)C1)S(C)(=O)=O	72283060	IMWRJAOAQSFNKO-JTQLQIEISA-N	300.384	0.007	0	40	DCAB	
COC(=O)[C@@H](NC(=O)Cc1nc2nc(C)cc(C)n2n1)C1CC1	72305434	JWAOIVSFSMRHRI-ZDUSSCGKSA-N	317.349	0.351	0	40	DCAB	
C[C@H](CO)NC(=O)C(=O)Nc1cnn(Cc2ccccc2)c1	75110626	IJIMNPFTARPTHH-LLVKDONJSA-N	302.334	0.367	0	40	DCAB	
C[C@H](CN1CCOCC1)NC(=O)NCc1nnc2ccccn12	89900545	VEKYBNSUICQFJG-GFCCVEGCSA-N	318.381	0.249	0	40	DCAB	
CCN1CCN(C(=O)[C@@H](C)N(C)CCNC(=O)C(C)C)CC1	95453478	GEZOYTNKIZYGAB-CQSZACIVSA-N	312.458	0.243	0	40	DCAB	
CCOC(=O)[C@@](C)(O)CNS(=O)(=O)c1cc(F)cc(F)c1	95941947	ZENHMRFYKSISGI-LBPRGKRZSA-N	323.317	0.557	0	40	DCAB	
CN(C)CC(=O)N1C[C@@H](Oc2cccnc2)[C@H]2OCCC[C@H]21	96065928	XSZXODWVKGURBH-FMKPAKJESA-N	305.378	0.780	0	40	DCAB	
Cc1cc(C)n(CCNC(=O)c2ccc(-n3cncn3)nn2)n1	96097869	YUXYRGLRLDTNCC-UHFFFAOYSA-N	312.337	0.301	0	40	DCAB	
CN1C(=O)CO[C@H](C(=O)NCCCO)[C@@H]1c1ccc(F)cc1	96181755	UXHQXJKXSPEFGS-KBPBESRZSA-N	310.325	0.223	0	40	DCAB	
Cc1ccccc1OCC(=O)N1CC[C@H]2C(=O)NCCO[C@H]2C1	96208823	NSFAFJXGPRIENX-HIFRSBDPSA-N	318.373	0.737	0	40	DCAB	
CCS(=O)(=O)N1C[C@H]2OC[C@@H](Cc3nnc(C)o3)[C@H]2C1	96215572	YTCFMVOROSNHON-GMTAPVOTSA-N	301.368	0.217	0	40	DCAB	
Cc1cn2c(n1)CC[C@@H](NC(=O)c1cccc(-n3cnnn3)c1)C2	97198108	LFDMRTAHXLOIML-CYBMUJFWSA-N	323.360	0.912	0	40	DCAB	
O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C1=O)c1cccnc1	100660691	PGAGSPWHPNHQCY-FDFVQJQPSA-N	309.325	0.780	0	40	DCAB	
C[C@H](C(=O)N1CCOCC1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	101148465	GQFYVVVSHXWIHH-MOLYVOAJSA-N	304.346	0.041	0	40	DCAB	
COC(=O)/C1=C\CCCC[C@@H](N2CC3OC2O3)[C@H]1C(=O)OC	104098452	JPFOBFOIRMPWHL-IIOXXLFYSA-N	311.334	0.790	0	40	DCAB	
CCc1nc([C@H]2CCCN2CC(=O)NC[C@H]2CCOC2)no1	106903381	IMGKBNONUKOWBC-VXGBXAGGSA-N	308.382	0.922	0	40	DCAB	
CS(=O)(=O)N1CC[C@@]2(CCC[C@H]2C(=O)N2CCOCC2)C1	108532179	HBSFGHGTLBHAAG-JSGCOSHPSA-N	316.423	0.297	0	40	DCAB	
COC[C@]1(C(=O)O)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(OC)cc1	218075712	FRWHWVDJRXDYJY-SGMGOOAPSA-N	314.359	0.923	0	40	DCAB	
C[C@@H](Cc1ccc2c(c1)CCO2)NC(=O)CN1C(=O)CCC1=O	225597164	PKVJBGMQGOGJAQ-NSHDSACASA-N	316.357	0.818	0	40	DCAB	
COCCNS(=O)(=O)c1nnc(NC(=O)C(C)C)s1	225615448	WSXUOCQVYCJVTG-UHFFFAOYSA-N	308.385	0.057	0	40	DCAB	
CN(C)C(=O)[C@]1(c2cnccn2)CCCN1Cc1cnccn1	257320401	VWQHECIHKDRLNK-MRXNPFEDSA-N	312.377	0.846	0	40	DCAB	
CCn1ncc(CNC(=O)Nc2ccnn2C[C@H]2CCOC2)n1	529064647	AOOHBAPKKZXPNA-LLVKDONJSA-N	319.369	0.853	0	40	DCAB	
c1cn2nc(N[C@H]3CCN(Cc4csnn4)C3)ccc2n1	548022435	PLQHURSXAFUEHG-JTQLQIEISA-N	301.379	1.267	0	40	DCAB	
CN1CC[C@]2(CN(C(=O)C3CC(O)C3)CC(F)(F)C2)C1=O	585093100	BWXBJHWZBHHJDA-ZPPKWKGLSA-N	302.321	0.473	0	40	DCAB	
CO[C@@]1(CCC(N)=O)CCCN(C(=O)/C=C/c2cnn(C)c2)C1	585290280	QBGXEHVVNKLKNX-DWTRPJMMSA-N	320.393	0.706	0	40	DCAB	
COCCn1cc2c(n1)[C@@H](CNC(=O)[C@@H]1[C@H]3COC[C@H]31)OCC2	1565550071	ONKNIQXMLOWQMV-RQJABVFESA-N	321.377	0.152	0	40	DCAB	
CC(C)N1C[C@@]2(COCC1=O)CN(C(=O)c1cocn1)CCO2	2037984132	RJEWJUCOOUEXDF-OAHLLOKOSA-N	323.349	0.153	0	40	DCAB	
Cn1c(N)c(NC(=S)NC2CCCCC2)c(=O)n(C)c1=O	1646389	NKCLHVMXLTVIGI-UHFFFAOYSA-N	311.411	0.285	0	40	DCAB	
COC(=O)C1=NN[C@]2(C)C(=O)N(c3cccc(C)c3)C(=O)[C@H]12	4524764	KEOWIIDSPGGARJ-BONVTDFDSA-N	301.302	0.375	0	40	DCAB	
CNC(=O)c1cc(S(=O)(=O)NC[C@@H]2CCCO2)ccc1C	5060434	FUHDLFQKVPMYHM-NSHDSACASA-N	312.391	0.812	0	40	DCAB	
CN(C)S(=O)(=O)c1cccc(NC(=O)c2cnccn2)c1	7140969	HNTYUYFSMMYCOW-UHFFFAOYSA-N	306.347	0.979	0	40	DCAB	
COC(=O)CCCNC(=O)COc1ccc(C(=O)OC)cc1	7897427	IFYUIUWHOKHWKR-UHFFFAOYSA-N	309.318	0.921	0	40	DCAB	
O=C(Nc1c[nH]c(=O)[nH]c1=O)c1ccc(Br)o1	8906999	NZLUSPZCIHXLDY-UHFFFAOYSA-N	300.068	0.671	0	40	DCAB	
C[C@H]1Oc2ccc(S(=O)(=O)N(C)CCO)cc2NC1=O	12187705	GBPCVAVOJUBNCH-MRVPVSSYSA-N	300.336	0.019	0	40	DCAB	
NC(=O)[C@H]1CCCCN1CC(=O)Nc1ccc2c(c1)OCO2	14183500	HFTMVQPZIBQRSC-LLVKDONJSA-N	305.334	0.694	0	40	DCAB	
C[C@H](Cn1cccn1)NC(=O)Cc1n[nH]c(=O)c2ccccc12	24807675	WYMNTERJDALNFK-LLVKDONJSA-N	311.345	0.867	0	40	DCAB	
C[C@H]1CN(C(=O)C2=NN(c3ccccc3)C(=O)CN2)C[C@H](C)O1	32633761	GOCXRZUQAZGIFQ-RYUDHWBXSA-N	316.361	0.572	0	40	DCAB	
Cn1c(=O)c2ccc(C(=O)NC3CCCCC3)nc2n(C)c1=O	32778275	YOHRZOHIWHWGPF-UHFFFAOYSA-N	316.361	0.695	0	40	DCAB	
Cc1cccc(C(=O)NC[C@H]([C@H]2CCOC2)N2CCOCC2)n1	42394938	YTJGJEVGDSNWBM-GOEBONIOSA-N	319.405	0.857	0	40	DCAB	
O=C(Cn1ccccc1=O)N[C@H]1CCCN(c2ncccn2)C1	46424159	RTXUZUMCMBOZPQ-ZDUSSCGKSA-N	313.361	0.424	0	40	DCAB	
NC(=O)[C@H]1CN(C(=O)COc2ccc3ccccc3c2)CCO1	50858929	BHTSATIJEWPCOS-OAHLLOKOSA-N	314.341	0.931	0	40	DCAB	
CCNC(=O)NC(=O)Cn1nc(-c2ccccc2)ccc1=O	54658679	FRHNWURKCPBLBY-UHFFFAOYSA-N	300.318	0.756	0	40	DCAB	
CN(C(=O)CC[C@@H]1NC(=O)NC1=O)C1Cc2ccccc2C1	56299914	QMUPLDKSHUZZEI-ZDUSSCGKSA-N	301.346	0.600	0	40	DCAB	
CCc1ccc(N2C[C@H](C(=O)NC(C)(C)C(N)=O)CC2=O)cc1	57050260	FQEUILQNYLGNAW-GFCCVEGCSA-N	317.389	0.982	0	40	DCAB	
O=C1C[C@@H](C(=O)N[C@@H]2CCS(=O)(=O)C2)C2(CCCCC2)O1	57355712	LFPIVNOBQOCCDV-MNOVXSKESA-N	315.391	0.556	0	40	DCAB	
CCN1CCN(CCCNC(=O)c2cccnc2OC)CC1	58370301	MQJWBLXLHTXIKR-UHFFFAOYSA-N	306.410	0.848	0	40	DCAB	
C[C@]1(C(=O)O)CCN(C(=O)[C@H]2CCCCN2S(C)(=O)=O)C1	62913613	ANCKDWVQDFBFKI-MFKMUULPSA-N	318.395	0.124	0	40	DCAB	
C[C@@H](c1nc(C2CC2)no1)N1CCN(CCn2cncn2)CC1	69438053	PXHYWYYTHWFKOZ-LBPRGKRZSA-N	317.397	0.917	0	40	DCAB	
C[C@H](O)CN1CCC(CN(C)CCCS(C)(=O)=O)CC1	69663281	QUGJGOKMWGUXSY-ZDUSSCGKSA-N	306.472	0.446	0	40	DCAB	
COCCNC(=O)N[C@@H](CN1CCN(C)CC1)c1ccccc1	69719811	DEDZZBJGSKGAGP-INIZCTEOSA-N	320.437	0.921	0	40	DCAB	
C[C@H](NC[C@@H]1CN(C)CCO1)C(=O)NCCc1ccc(F)cc1	69743477	VHHTXDLDYANZRD-XJKSGUPXSA-N	323.412	0.793	0	40	DCAB	
NC(=O)C1(CNc2ncc(Br)cn2)CCOCC1	71905770	ZGJVDLKBKLXSJH-UHFFFAOYSA-N	315.171	0.933	0	40	DCAB	
CC(=O)N[C@](C)(C(=O)N1CCC[C@@H](n2cncn2)C1)C1CC1	75602639	IOIZXWCOVOPRKS-HIFRSBDPSA-N	305.382	0.746	0	40	DCAB	
CC(C)(C)CC(=O)NC[C@H]1OC[C@@H](NC2CCNCC2)[C@@H]1O	77263857	MYPXLHMFEISPOL-NFAWXSAZSA-N	313.442	0.009	0	40	DCAB	biogenic,in-vitro
CN(C[C@@H]1COCCO1)C(=O)CN1C(=O)c2ccccc2C1=O	85472998	JNMPITCBYZYDMN-LLVKDONJSA-N	318.329	0.156	0	40	DCAB	
Cc1cccc([C@H](C)NC(=O)C2CCN(CC(N)=O)CC2)n1	91664303	POBBYNZCUZSYBJ-LBPRGKRZSA-N	304.394	0.765	0	40	DCAB	
Cc1noc([C@@H]2CNC(=O)[C@@H]3CCN([C@H]4CCOC4)CC[C@H]23)n1	96066432	INKRETREVADVKA-IGQOVBAYSA-N	320.393	0.709	0	40	DCAB	
O=C([C@H]1C[C@@H]2CN(c3ncc(F)cn3)C[C@H]1O2)N1CCCC1	96253171	BDWUUHIYEOVBGR-FRRDWIJNSA-N	306.341	0.832	0	40	DCAB	
CCN1C(=O)C[C@H](N2CCN(c3ccc(Cl)nn3)CC2)C1=O	101744566	QJJCGFNYIJVRJX-JTQLQIEISA-N	323.784	0.399	0	40	DCAB	
O=C(NCC1CC1)[C@@H]1CN(c2ncc(F)cn2)Cc2cncn21	247496728	OLTHOZISOHLCKV-ZDUSSCGKSA-N	316.340	0.900	0	40	DCAB	
COc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(CO)C(=O)O)cc1	252516491	SUFHVOPXKWEQEE-NTZNESFSSA-N	300.332	0.269	0	40	DCAB	
Cn1nccc1C(=O)NCCn1c(O)nc2ccsc2c1=O	253534966	RQFRLAMWCNSRLO-UHFFFAOYSA-N	319.346	0.327	0	40	DCAB	
CNc1cc(C)nc([C@@H]2COCCN2S(=O)(=O)N(C)C)n1	257214480	CMDNYSGANMUSLY-JTQLQIEISA-N	315.399	0.006	0	40	DCAB	
O=C(N[C@@H]1CN(Cc2ccccn2)C[C@H]1O)c1cscn1	257227467	FPKVHECBNNNDOF-DGCLKSJQSA-N	304.375	0.513	0	40	DCAB	
CS(=O)(=O)N1CC[C@@H](Cc2cnc(-c3cn[nH]c3)cn2)C1	257288402	PUAZQPHLJXGGHY-JTQLQIEISA-N	307.379	0.691	0	40	DCAB	
CN1c2ccccc2O[C@@H]2C[C@@H](NC(=O)c3cnco3)[C@@H](O)[C@@H]21	257307112	SXGZCVZMIIMJHW-WZZPKWGDSA-N	315.329	0.804	0	40	DCAB	
Cc1ncsc1C(=O)NC[C@]1(O)CCN(c2ncccn2)C1	257315763	VCRDANIGTXDMPV-CQSZACIVSA-N	319.390	0.613	0	40	DCAB	
CCS(=O)(=O)N1CC[C@@H]2[C@@H](CCCC(=O)N2CCOC)C1	257332439	XXIQUPLQQWHOAG-QWHCGFSZSA-N	318.439	0.686	0	40	DCAB	
Cn1cnc2c(c1=O)OCCN(C(=O)c1ccc(F)cc1)C2	306134944	OCDJXCWGQUYVPY-UHFFFAOYSA-N	303.293	0.954	0	40	DCAB	
COCCNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)Oc1ccccc1	409003761	URXDHWYYNMWPFN-YPMHNXCESA-N	308.334	0.383	0	40	DCAB	
Cn1cnc(C(=O)N2[C@H]3CC[C@H]2CN(Cc2cccnc2)C3)n1	1017528456	PTYOWIAHQHSUOI-KBPBESRZSA-N	312.377	0.699	0	40	DCAB	
Cc1cncc(C(=O)N2CC[C@]3(COCC(=O)N(C)C3)C2)n1	2037985171	ZTGSDOXZAYKSES-OAHLLOKOSA-N	304.350	0.106	0	40	DCAB	
COCC(=O)N1CCO[C@]2(CCCN(c3nncs3)C2)C1	2055824361	HBDJWCJVFCWCDG-CYBMUJFWSA-N	312.395	0.382	0	40	DCAB	
C[C@H](O)C(=O)N[C@H](Cc1ccsc1)C(=O)O[C@@H](C)C(=O)O	2060999871	IXFGEVHWZTTWGW-OYNCUSHFSA-N	315.347	0.173	0	40	DCAB	
O=C1[C@@H]2CN(Cc3ncon3)C[C@@H]2C(=O)N1Cc1ccccc1	2087131119	QSVZJWVSHKJLOM-BETUJISGSA-N	312.329	0.687	0	40	DCAB	
CCOC(=O)c1nnn(-c2nc(OCC)nc(N(C)C)n2)c1C	105061	ICMQKOZJWACFMK-UHFFFAOYSA-N	321.341	0.402	0	40	DCAB	
CN1CCN(c2cc(=O)n(-c3ccccc3Cl)c(=O)[nH]2)CC1	252400	FYKZOKRROIVQAC-UHFFFAOYSA-N	320.780	0.931	0	40	DCAB	
CC(C)C(=O)NC(=S)Nc1ccc(S(N)(=O)=O)cc1	2137020	HAKDUFPSQDSSCE-UHFFFAOYSA-N	301.393	0.803	0	40	DCAB	
CCCn1c(SCn2nnc3ccccc3c2=O)n[nH]c1=O	9390472	IJUITQYVCLAGTP-UHFFFAOYSA-N	318.362	0.836	0	40	DCAB	
O=C(c1ccc[nH]c1=O)N1CCC[C@H](C(=O)N2CCOCC2)C1	14054294	FETHCVWPVUDCOG-LBPRGKRZSA-N	319.361	0.086	0	40	DCAB	
O=C(C[C@H]1CCS(=O)(=O)C1)Nc1ccc2c(c1)NC(=O)CO2	24345535	FVWYBUJLALXGIQ-SECBINFHSA-N	324.358	0.781	0	40	DCAB	
CCOC(=O)N1CCC[C@@H](C(=O)N[C@H]2CCS(=O)(=O)C2)C1	30805310	UGNYTACDRJBNHI-MNOVXSKESA-N	318.395	0.158	0	40	DCAB	
CC[C@H]1CN(C(=O)CCCN2C(=O)NC(C)(C)C2=O)CCO1	30855277	PHUZYTJMLZGKJR-NSHDSACASA-N	311.382	0.734	0	40	DCAB	
COc1cccc(N2CCN(C(=O)[C@@H]3COCCO3)CC2)c1	30884146	XRLDKLKNBGGQOI-HNNXBMFYSA-N	306.362	0.759	0	40	DCAB	
CCC[C@@H](NC(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1)C(=O)O	36836902	UQMHCVVEGHPLDX-HTQZYQBOSA-N	310.272	0.767	0	40	DCAB	
Cn1c(=O)n(CC(=O)N[C@@H]2CCCCNC2=O)c2ccccc21	40522178	SPGDKVWEOAPLQY-LLVKDONJSA-N	316.361	0.125	0	40	DCAB	
CC(=O)c1c[nH]c(C(=O)NCCCN(C)S(C)(=O)=O)c1	41422314	YMRHJDMXHSLSFP-UHFFFAOYSA-N	301.368	0.229	0	40	DCAB	
O=C(O)[C@H]1CCCC[C@H]1C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O	43755173	MIUMMNSWCYUYCA-OUAUKWLOSA-N	309.322	0.413	0	40	DCAB	
CC(=O)N1CCC(NS(=O)(=O)c2ccc3c(c2)CCO3)CC1	44869715	ZYBLQOPAOFCEQR-UHFFFAOYSA-N	324.402	0.911	0	40	DCAB	
COCCn1nc(C(=O)NC[C@H]2CCN(C3CC3)C2)ccc1=O	44934316	PFAKKXXQXJQGCF-GFCCVEGCSA-N	320.393	0.104	0	40	DCAB	
Cc1cc(N2CC[C@H](C(N)=O)C2)n2nc(C(F)(F)F)nc2n1	52393901	MIZCGUSNRAZDIY-ZETCQYMHSA-N	314.271	0.763	0	40	DCAB	
O=C(NCCn1ccnc1)Nc1cccnc1N1CCOCC1	54481147	MPPGAYVFHMKSOT-UHFFFAOYSA-N	316.365	0.936	0	40	DCAB	
Cc1nnnn1-c1cccc(NC(=O)CNC(=O)C2CC2)c1	57261645	HMXHRXBXJMNXBL-UHFFFAOYSA-N	300.322	0.435	0	40	DCAB	
CC(C)CNC(=O)c1cc(OCC(=O)N2CCOCC2)n(C)n1	57312516	QKOUARLOBQRLTC-UHFFFAOYSA-N	324.381	0.044	0	40	DCAB	
Cc1cnc(C(=O)NCCCN2CCC[C@H]2C(=O)N(C)C)cn1	60359767	AIWDEQVRXFVVKO-AWEZNQCLSA-N	319.409	0.458	0	40	DCAB	
COC(=O)[C@H](C)NC(=O)[C@@H]1CSCN1C(=O)C1CCCC1	69873930	QTNKZPXTGCKHPP-ONGXEEELSA-N	314.407	0.756	0	40	DCAB	
Cc1nc(C)n(C[C@H]2CCCCN2CCN2C(=O)CNC2=O)n1	69949718	WMHPMPVJBXNWPV-CYBMUJFWSA-N	320.397	0.301	0	40	DCAB	
Cc1nc2ncnn2c(C)c1CCC(=O)N1CCNC(=O)CC1	71839603	OGUHGNQFLULPEM-UHFFFAOYSA-N	316.365	0.022	0	40	DCAB	
CC(C)(C)OC(=O)CCN1CCC[C@H](CNS(N)(=O)=O)C1	71885895	MOPJZARDORURJV-LLVKDONJSA-N	321.443	0.223	0	40	DCAB	
Cc1ccc(C2(CNC(=O)c3n[nH]c(=O)[nH]3)CCOCC2)cc1	71890868	VKXPZJNCEPZOEE-UHFFFAOYSA-N	316.361	0.885	0	40	DCAB	
CS(=O)(=O)CCNC(=O)NCCOc1ccc(F)cc1F	72270218	UDNFVESERNLQEO-UHFFFAOYSA-N	322.333	0.687	0	40	DCAB	
Cc1cc2ccccc2n1CC(=O)N1CCN(C)[C@H](C(N)=O)C1	72350978	JGTVNVTXSZPZJI-HNNXBMFYSA-N	314.389	0.578	0	40	DCAB	
O=C(Cn1ccnc1)N1CCOC[C@H](Cc2ccccn2)C1	72388179	ZLUZBEMTSNYZGM-CQSZACIVSA-N	300.362	0.996	0	40	DCAB	
C[C@H]1CN(C(=O)CCCCNC(N)=O)C[C@@H]1N1CCOCC1	76053091	LKPCJJVMSOISCX-STQMWFEESA-N	312.414	0.004	0	40	DCAB	
COCC(=O)N1CCN2C(=O)N(Cc3ccccn3)C[C@H]2C1	77266186	GOKCHGWVLZVSFG-CYBMUJFWSA-N	304.350	0.176	0	40	DCAB	biogenic,in-vitro
Cc1cnn(CCCNC(=O)N[C@H]2CC(=O)N(C3CC3)C2)c1	78923112	ZKJLCRUOMRIYSJ-LBPRGKRZSA-N	305.382	0.644	0	40	DCAB	
CC[C@H]1CN(C(=O)Cn2cc(C)cn2)C[C@@H]1N1CCOCC1	84735924	PLAQNNJGVCEGRN-GJZGRUSLSA-N	306.410	0.761	0	40	DCAB	
C[C@@H]1CN(CCCS(N)(=O)=O)CCN1c1nccs1	95351870	HOKRZWRDAKKYQG-SNVBAGLBSA-N	304.441	0.332	0	40	DCAB	
C[C@@H](C(N)=O)N1CCN(c2ncc(Br)cn2)CC1	95356519	HBGKZBPDILDFKJ-QMMMGPOBSA-N	314.187	0.235	0	40	DCAB	
CNC(=O)COC1CN(C(=O)c2c(F)cc(F)cc2F)C1	95408070	SPFROSGOMZFMDO-UHFFFAOYSA-N	302.252	0.691	0	40	DCAB	
CCc1ccccc1N1C(=O)[C@H]2NN=C(C(=O)OC)[C@@H]2C1=O	95481302	BYXNYHPMEAWBOU-MNOVXSKESA-N	301.302	0.239	0	40	DCAB	
N[C@@H](c1ccc(F)cc1)c1nc(CCN2CCOCC2)n[nH]1	95533292	VXSATISJRGSSNU-AWEZNQCLSA-N	305.357	0.867	0	40	DCAB	
CC(=O)NCC(=O)N[C@H]1c2ccccc2[C@@H]2CN(C(C)=O)C[C@@H]21	96156984	MGQURPMXITXGLI-ZOBUZTSGSA-N	315.373	0.556	0	40	DCAB	
COc1ncccc1CN1CCC2(CC1)OCC(=O)N[C@H]2C	96201485	IJPPCGPDIKPKIP-LBPRGKRZSA-N	305.378	0.960	0	40	DCAB	
CC(=O)N1C[C@@H]2COC[C@]2(CNS(=O)(=O)c2ccccc2)C1	96207503	YVLDQEOFNZGEGB-HIFRSBDPSA-N	324.402	0.460	0	40	DCAB	
O=C(CNC(=O)C(F)(F)C1(O)CCC1)NCc1ccccc1	96486452	BOCVWSYESMXFHN-UHFFFAOYSA-N	312.316	0.969	0	40	DCAB	
C[C@H](Nc1ccn(CC(F)(F)F)n1)C(=O)N1CCNC1=O	97148548	INEBXHSUNIVWEF-ZETCQYMHSA-N	305.260	0.798	0	40	DCAB	
O=C(O)[C@H]1[C@H]2C=C[C@@H](C2)[C@H]1C(=O)NCCCN1CCOCC1	100617284	FIWQFRKYOLVSGR-FQUUOJAGSA-N	308.378	0.348	0	40	DCAB	
COc1cccc(-n2nc(C(=O)O)c(N3CCN(C)CC3)n2)c1	256046412	FSMGJCRMBHCILO-UHFFFAOYSA-N	317.349	0.726	0	40	DCAB	
Cc1cc(C(=O)NC[C@@]2(O)CCN(c3cnccn3)C2)on1	257235934	HACZCLBUVXICHK-AWEZNQCLSA-N	303.322	0.144	0	40	DCAB	
CN(C)S(=O)(=O)N1CCC[C@H](Cc2cnc(N)cn2)CC1	257236658	HDCUXZOFZBRMQQ-NSHDSACASA-N	313.427	0.510	0	40	DCAB	
CS(=O)(=O)c1cn[nH]c1C[C@H]1CCCN(Cc2c[nH]cn2)C1	257267784	MISSNZYUYFZVAE-LLVKDONJSA-N	323.422	0.991	0	40	DCAB	
Cn1cnc(C(=O)N2C[C@@H](O)[C@H](Oc3cccc(F)c3)C2)c1	257310809	UGRFDVKDXNUTQG-ZIAGYGMSSA-N	305.309	0.824	0	40	DCAB	
C[C@@]1(C(N)=O)CN(C(=O)CCc2nc3ccccc3[nH]2)CCO1	257323594	WLAGYZQAOMKPMW-INIZCTEOSA-N	316.361	0.598	0	40	DCAB	
C[C@H](CNC(=O)C(=O)NCCN1CCOCC1)c1ccccc1	408706836	FSYBXLQBQQEUGF-CQSZACIVSA-N	319.405	0.355	0	40	DCAB	
O=C([C@@H]1C[C@H](O)CN1C(=O)Oc1ccccc1)N1CCOCC1	408737316	NLLXCHWCKMIYJG-JSGCOSHPSA-N	320.345	0.479	0	40	DCAB	
Nc1cccc(CNS(=O)(=O)CCCN2CCOCC2)c1	546629807	GWAKPQYBQXGMTL-UHFFFAOYSA-N	313.423	0.411	0	40	DCAB	
C[C@H](OC[C@@H]1CCCO1)C(=O)Nc1ccn([C@@H]2CCNC2)n1	547691697	NGPUPIFZLISNFK-XQQFMLRXSA-N	308.382	0.940	0	40	DCAB	
CCCCC(=O)N1Cc2ccnn2[C@H](C(=O)NCCOC)C1	575405326	SCKVEGAGMYRKNI-ZDUSSCGKSA-N	308.382	0.719	0	40	DCAB	
CN(C)C(=O)[C@]1(c2cnccn2)CCCN1Cc1nccn1C	607854590	LKFIJIMYGALSKH-MRXNPFEDSA-N	314.393	0.790	0	40	DCAB	
CS(=O)(=O)N1CCO[C@H]2CN(C(=O)c3cccs3)C[C@H]21	1565542267	HKLGCGONXQRCFU-ZJUUUORDSA-N	316.404	0.233	0	40	DCAB	
CN(C)C[C@H]1CO[C@]2(COCCN(C(=O)C3(F)CC3)C2)C1	1565549446	XEKAVLNLLLSJAN-GXTWGEPZSA-N	300.374	0.684	0	40	DCAB	
CN([C@H]1CCCN(c2ncnc3cnccc23)C1)S(C)(=O)=O	1888854159	BOKURCDADSENCE-NSHDSACASA-N	321.406	0.885	0	40	DCAB	
CC(C)N1CCOC[C@]2(CN(c3ccccn3)C(=O)CO2)C1	2055803539	FJPDLZATNVLRGS-MRXNPFEDSA-N	305.378	0.924	0	40	DCAB	
Cc1cccc(-n2nnnc2S[C@@H](C)C(=O)NC(N)=O)c1	2622666	ATAYLJDPDQBPPE-QMMMGPOBSA-N	306.351	0.646	0	40	DCAB	
C[C@H](NC(=O)c1cnccn1)c1ccc(S(N)(=O)=O)cc1	3418159	DQHYEBMDCUTQAQ-VIFPVBQESA-N	306.347	0.615	0	40	DCAB	
CCNC(=O)c1cc(S(=O)(=O)N[C@@H](C)C(=O)O)c(C)s1	6680060	WFHALDOYOZFFJH-LURJTMIESA-N	320.392	0.558	0	40	DCAB	
COc1ccc(NC(C)=O)cc1NCC(=O)N1CCOCC1	11619837	HXFPPJFXQLFKEO-UHFFFAOYSA-N	307.350	0.924	0	40	DCAB	
CN(C)c1ccc(C(=O)N2CCC3(CC2)NC(=O)NC3=O)cc1	12562815	FAGRHEBHPXSOCA-UHFFFAOYSA-N	316.361	0.567	0	40	DCAB	
Cc1ccsc1CNC(=O)CCc1c(C)[nH]c(=O)[nH]c1=O	25720519	NKHATNRUROBWAQ-UHFFFAOYSA-N	307.375	0.991	0	40	DCAB	
CCn1cnnc1CNC(=O)NCc1cccc(C(=O)NC)c1	41369240	ZIHFZPWTMBPGHD-UHFFFAOYSA-N	316.365	0.657	0	40	DCAB	
CNC(=O)CS(=O)(=O)Cc1noc(-c2ccc(C)cc2)n1	44938648	XFULVOICFAXZLD-UHFFFAOYSA-N	309.347	0.706	0	40	DCAB	
Cc1ccc(CNC(=O)N2CCN(S(C)(=O)=O)CC2)cn1	46872174	AQVPPPGOIUYNIU-UHFFFAOYSA-N	312.395	0.177	0	40	DCAB	
CC(=O)N1CCN(C(=O)Nc2ccc(-n3cncn3)nc2)CC1	48133907	SYWJMZMTOWBQRH-UHFFFAOYSA-N	315.337	0.358	0	40	DCAB	
COC(=O)N1CCCN(C(=O)C(=O)Nc2cccnc2)CC1	69462152	AMXNKDQKNLTXTI-UHFFFAOYSA-N	306.322	0.321	0	40	DCAB	
Cn1ccnc1CN1CCCN(C(=O)COCC2CC2)CC1	69878273	GRULANISNQDGKJ-UHFFFAOYSA-N	306.410	0.881	0	40	DCAB	
C[C@H](NC(N)=O)C(=O)N[C@H]1CCN(c2ccc(F)cc2F)C1	71883532	VXRLGLDBQHRKSI-WPRPVWTQSA-N	312.320	0.717	0	40	DCAB	
O=S1(=O)CCCN(c2ncc(Br)cn2)CC1	72291258	HLYCFQNWSCLRRJ-UHFFFAOYSA-N	306.185	0.864	0	40	DCAB	
CC(C)N1C[C@H](NC(=O)N[C@@H](C)CN2CCOCC2)CC1=O	72293234	NDYVYDAWJIEPBS-QWHCGFSZSA-N	312.414	0.016	0	40	DCAB	
CNCC(=O)N1CCC[C@@H]1c1cncc(CCC(=O)N(C)C)n1	72367002	BVHYDGFGWIYKJU-CQSZACIVSA-N	319.409	0.380	0	40	DCAB	
O=C(COCc1ccccc1Cl)N1CCN(CCO)CC1	75572595	ASFZTCXMKSRCSH-UHFFFAOYSA-N	312.797	0.993	0	40	DCAB	
Cc1cc(NC(=O)CN2CCC(N3CCN(C)C3=O)CC2)on1	75604091	JBSAFDHBNXSPND-UHFFFAOYSA-N	321.381	0.753	0	40	DCAB	
COc1c(C(=O)N2C[C@H](C)[C@@H](N3CCOCC3)C2)c(C)nn1C	78895941	TVQUWRQKKDQEEP-AAEUAGOBSA-N	322.409	0.530	0	40	DCAB	
C=CC(=O)NCCNC(=O)c1cc(Br)cn1C	80172675	RPTLFAULTPTJQM-UHFFFAOYSA-N	300.156	0.820	0	40	DCAB	
Cc1ccc(OCC(=O)N2CCN(C(=O)[C@@H](C)O)CC2)cc1C	95451933	QDDICUWVAJLREL-CQSZACIVSA-N	320.389	0.734	0	40	DCAB	
NC(=O)CN1CCC(N[C@@H]2CC[C@H]3SCCS[C@H]23)CC1	95460384	NPPYAUDXRWWYCI-YRGRVCCFSA-N	315.508	0.905	0	40	DCAB	
COCC(=O)NC[C@]12COC[C@H]1CN(Cc1ccsc1)C2	96108392	MRPZZMJYMONWHL-HIFRSBDPSA-N	310.419	0.959	0	40	DCAB	
O=C(CC1CC1)NCc1cnc2n1CCN([C@@H]1CCOC1)CC2	96197051	UFFZPWUNZOFRKT-CQSZACIVSA-N	318.421	0.946	0	40	DCAB	
COc1cc(N2CCN(C(=O)Cc3cc(C)on3)CC2)ncn1	183814719	SIBPDDWYUQCUIU-UHFFFAOYSA-N	317.349	0.673	0	40	DCAB	
CN(C(=O)[C@@H]1CCCC[C@H]1C(=O)O)[C@@H]1CCS(=O)(=O)C1	218491945	YKGNFQSXCHNISB-GMTAPVOTSA-N	303.380	0.523	0	40	DCAB	
CNC(=O)[C@@H]1C[C@H]2CN(Cc3ccsc3)C[C@H]2N1C(C)=O	247951421	QRZWCTGXQITVHR-MELADBBJSA-N	307.419	0.915	0	40	DCAB	
CN(C)C(=O)CO[C@@H]1CSC2(C1)CN(c1ncccn1)C2	247990147	LGDDUXCKFAKJQY-NSHDSACASA-N	308.407	0.646	0	40	DCAB	
O=S(=O)(N[C@H]1CCCN(c2ccccn2)C1)N1CCCC1	257268978	MOARSCCYGWKHDW-ZDUSSCGKSA-N	310.423	0.981	0	40	DCAB	
CNC(=O)[C@@H]1CN(C)CCN(C(=O)CCc2cccnc2)C1	257275904	NRLPKZZLMUPHBP-CQSZACIVSA-N	304.394	0.150	0	40	DCAB	
CNC(=O)[C@]1(C)CN(C(=O)c2cn3c(C)cccc3n2)CCO1	257329882	XLXDSNRVJQBZKS-INIZCTEOSA-N	316.361	0.620	0	40	DCAB	
Cc1nc(O)cc([C@H]2CN(C(=O)Cn3cccn3)CCO2)n1	257334685	YGZDUHHUJZPAMX-GFCCVEGCSA-N	303.322	0.287	0	40	DCAB	
O=C(O)c1ccc2c(c1)CCN(S(=O)(=O)c1cnc[nH]1)CC2	365093836	BJFQTWPMEGDEAS-UHFFFAOYSA-N	321.358	0.897	0	40	DCAB	
Cn1cc(C(=O)N[C@@]2(CO)COc3ccccc3C2)ccc1=O	529824280	YJYJMGLOENBDTK-KRWDZBQOSA-N	314.341	0.481	0	40	DCAB	
CCCC(=O)N1Cc2ccnn2[C@H](CC(=O)N2CCOCC2)C1	575406964	ZTFODJPQFPAQEK-CQSZACIVSA-N	320.393	0.815	0	40	DCAB	
CCCNS(=O)(=O)N1CCN(c2cc(C3CC3)[nH]n2)CC1	644200768	ORPWWMZSNADMPG-UHFFFAOYSA-N	313.427	0.654	0	40	DCAB	
Cn1cnc(CN2CCC[C@@H]3[C@H]2CCCCN3CC(N)=O)c1	1615155055	JMNNSDBGDPNCIX-HUUCEWRRSA-N	305.426	0.724	0	40	DCAB	
O=C1NC(=O)C2(CCN(c3cc(C(F)(F)F)ncn3)CC2)N1	1888901094	GIPADRVZLFJOJH-UHFFFAOYSA-N	315.255	0.674	0	40	DCAB	
COC(=O)C[C@@H](C[P@](=O)(O)CN1CCCC1=O)C(=O)OC	4577694	ISOPTCCWWMIMMZ-VIFPVBQESA-N	321.266	0.189	0	40	DCAB	
CCOC(=O)CNC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	6206159	KFAPJLNDDTYUNG-NWDGAFQWSA-N	319.361	0.540	0	40	DCAB	biogenic
O=C(Cn1nnc(-c2cccc(F)c2)n1)NC[C@H]1CCCO1	9576905	ZPXVDKBZIWPSII-GFCCVEGCSA-N	305.313	0.774	0	40	DCAB	
Cc1cc(NC(=O)C(=O)NC[C@H](c2ccco2)N(C)C)no1	10330896	JBYMVVQSDPUVLT-SNVBAGLBSA-N	306.322	0.934	0	40	DCAB	
O=C(NCCCN1CCCC1=O)c1nc(-c2ccncc2)no1	12409662	CHWTZKBLYJBYBR-UHFFFAOYSA-N	315.333	0.874	0	40	DCAB	
COCCN1CCC(CNC(=O)C(=O)NC2CCCC2)CC1	23127336	JSOJIJQTSFEAQY-UHFFFAOYSA-N	311.426	0.520	0	40	DCAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCNC(=O)C2)nc1	24096823	SZEKVZITIIGQOJ-UHFFFAOYSA-N	312.395	0.048	0	40	DCAB	
Cc1cnc(C(=O)NCc2ccc(CS(N)(=O)=O)cc2)cn1	24609998	CKCSIJZZAWCDFK-UHFFFAOYSA-N	320.374	0.504	0	40	DCAB	
Cn1ccc(NC(=O)C2=NN(c3ccccc3)[C@H](C(N)=O)C2)n1	29439229	GFJNLRLPCDAYGT-LBPRGKRZSA-N	312.333	0.479	0	40	DCAB	
C[C@H]1C[C@@H]1CNC(=O)CCn1[nH]c(=O)c2ccccc2c1=O	32383543	BUNRFIDJSJSPNW-WDEREUQCSA-N	301.346	0.852	0	40	DCAB	
CCOC(=O)C(=O)Nc1cn(C)nc1C(=O)NCc1ccco1	36612201	KWRDSXAYMZUSFE-UHFFFAOYSA-N	320.305	0.445	0	40	DCAB	
O=C(NCCCN1CCOCC1)c1cnn(-c2ccccc2)n1	40460928	XIWPIOFZCPJWCA-UHFFFAOYSA-N	315.377	0.719	0	40	DCAB	
Cc1ccc(CNC(=O)C2CCN(S(N)(=O)=O)CC2)cc1	40497583	UGJMQLUAZGQAKM-UHFFFAOYSA-N	311.407	0.527	0	40	DCAB	
Nc1nc(Cl)cc(NCc2ccc(S(N)(=O)=O)cc2)n1	40497756	UHXICYYYGFGLHK-UHFFFAOYSA-N	313.770	0.972	0	40	DCAB	
CN(Cc1ccsc1)C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O	44892975	CIGRDGQVJDBNNS-SNAWJCMRSA-N	319.386	0.817	0	40	DCAB	
CCn1cnnc1CNC(=O)c1cccnc1N1CCOCC1	48239568	XITQTVXMMLEKPT-UHFFFAOYSA-N	316.365	0.460	0	40	DCAB	
CCN(C[C@@H]1CCOC1)C(=O)[C@@H]1CCCN(S(C)(=O)=O)C1	48263393	HDMCTXZLIPFLTO-QWHCGFSZSA-N	318.439	0.543	0	40	DCAB	
C[C@@H](NC(=O)CCc1ccccc1O)C(=O)N1CCOCC1	58283841	WWYCKYWZFFWLGI-GFCCVEGCSA-N	306.362	0.688	0	40	DCAB	
CCN(C(=O)CSC1=NCCS1)[C@H]1CCS(=O)(=O)C1	58406170	ULDKDIAFCBKGMC-VIFPVBQESA-N	322.477	0.858	0	40	DCAB	
CCN(CC)S(=O)(=O)NCC(=O)NCCc1ccccc1	58501247	VXHFQBWZTMQVNF-UHFFFAOYSA-N	313.423	0.522	0	40	DCAB	
O=C(NC[C@@H]([C@H]1CCOC1)N1CCOCC1)Nc1cn[nH]c1	65433702	NHKNIDGUKJZDOB-AAEUAGOBSA-N	309.370	0.269	0	40	DCAB	
CNC(=O)C1(C(=O)N2CCN(C[C@H](O)C(C)(C)C)CC2)CC1	69771608	RLVOXBDHMGWVET-LBPRGKRZSA-N	311.426	0.064	0	40	DCAB	
CC(C)CS(=O)(=O)CC(=O)N1CCC[C@H](n2cncn2)C1	72234901	LAATTZHUWFEDEZ-LBPRGKRZSA-N	314.411	0.512	0	40	DCAB	
O=C(CCCn1cccn1)N1CCN([C@H]2CCC[C@H]2O)CC1	72269015	OFILMCOPBRWIQA-LSDHHAIUSA-N	306.410	0.721	0	40	DCAB	
O=C(CNCCn1cccn1)NC[C@@H]1COc2ccccc2O1	75133274	PAXGSVXTYUUCNC-CYBMUJFWSA-N	316.361	0.429	0	40	DCAB	
O=C(CSc1nnnn1C[C@H]1CCCO1)Nc1ccncc1	75572918	JKWNNHIHTNCHSA-LLVKDONJSA-N	320.378	0.978	0	40	DCAB	
CCCc1n[nH]c([C@H]2CN(C[C@H](O)Cn3cccn3)CCO2)n1	84759012	GXKCJGSHQYYRPQ-QWHCGFSZSA-N	320.397	0.388	0	40	DCAB	
O=C(O)[C@@H]1COCCN1C(=O)[C@@H]1Cc2cc(Cl)ccc2O1	88374323	KBLISVJNDNDDAU-JQWIXIFHSA-N	311.721	0.956	0	40	DCAB	
CCOc1ccc(-c2cn(C3CN(C(=O)CO)C3)nn2)cc1	95998050	KLODYHVRQOQIBR-UHFFFAOYSA-N	302.334	0.719	0	40	DCAB	
CN1C(=O)CO[C@@H](C(=O)N2CCOCC2)[C@H]1c1ccc(F)cc1	96181701	HTBAQCSMBNAMKE-HUUCEWRRSA-N	322.336	0.583	0	40	DCAB	
O=C(CCCc1nnc2ccc(Cl)nn12)Nc1nc[nH]n1	96230976	WNXWFGSJANRBOZ-UHFFFAOYSA-N	306.717	0.857	0	40	DCAB	
Cn1cc(CN2C[C@H]3O[C@H](C[C@@H]3C(=O)NC3CCC3)C2)cn1	96253069	CVYITCZQTNKBOR-QLFBSQMISA-N	304.394	0.678	0	40	DCAB	
COc1cncc(N2CCN(C[C@H](O)C(F)(F)F)CC2)n1	97141803	CHXMJEZIIXIPHG-VIFPVBQESA-N	306.288	0.530	0	40	DCAB	
COc1cc(N2CCN(CC(=O)N3CCCC3)CC2)ncn1	178800499	HGYLEFBMSZZRSE-UHFFFAOYSA-N	305.382	0.230	0	40	DCAB	
Cc1nc(NS(=O)(=O)c2ccccc2)[nH]c(=O)c1CC(=O)O	217394642	NUKRFXJHCVZHIX-UHFFFAOYSA-N	323.330	0.506	0	40	DCAB	
CN(C)c1cncc(O[C@@H]2CCN(C(=O)Cn3cccn3)C2)n1	225402858	QWHHBMIJKLSDIO-GFCCVEGCSA-N	316.365	0.419	0	40	DCAB	
CS(=O)(=O)N[C@@H]1COC[C@@H]2CN(Cc3cccnc3)C[C@@H]21	247499557	FDVRACNPDJVJHV-MELADBBJSA-N	311.407	0.078	0	40	DCAB	
COC[C@H]1CCS(=O)(=O)C12CN(Cc1cc(C)nn1C)C2	248037009	NCYBZVBYOJEJKU-GFCCVEGCSA-N	313.423	0.364	0	40	DCAB	
CS(=O)(=O)N1CC[C@@H](Cc2nccnc2-c2cn[nH]c2)C1	257239537	HPTSUKHIIVCFAV-JTQLQIEISA-N	307.379	0.691	0	40	DCAB	
CC(=O)N[C@@H]1CN(C(=O)c2ccc(F)c(Cl)c2)C[C@H]1O	257263563	LQOCVWDTSOYKFH-VXGBXAGGSA-N	300.717	0.801	0	40	DCAB	
O=C(N[C@@H]1C[C@@H](Oc2ccccc2)[C@H](O)[C@H]1O)c1cccnc1	257301307	RXXNHPDQUODYSK-WCVJEAGWSA-N	314.341	0.753	0	40	DCAB	
CN(C)C(=O)N1CC(=O)N(c2cccnc2)C[C@@]12CCNC2	306128403	GZMSFWLRSJVJBE-HNNXBMFYSA-N	303.366	0.144	0	40	DCAB	
CNC(=O)C[C@@H]1CN(C(=O)c2ccnnc2)Cc2cccn2C1	585099024	CIHUUHGCJDDBOL-LBPRGKRZSA-N	313.361	0.686	0	40	DCAB	
Cn1c(N2CCO[C@@H](C(=O)N3CCCC3)C2)nc2cccnc21	1889114191	VXGLILBCJPATHX-CYBMUJFWSA-N	315.377	0.796	0	40	DCAB	
O=C(Nc1ccccn1)[C@H]1CCCN(c2ccc3nnnn3n2)C1	47254152	XGGMZYHJPQEMPN-NSHDSACASA-N	324.348	0.769	0	40	DCAB	
CCc1c(C)nc(-n2nc(C)cc2NC(=O)COC)[nH]c1=O	7421668	CATMSRXFYWFGQX-UHFFFAOYSA-N	305.338	0.720	0	40	DCAB	
C[C@@H]1CN(C(=O)[C@H]2CC(=O)N(CC(F)(F)F)C2)C[C@H]1N(C)C	107057177	NMJIPBLNHQYBOE-OUAUKWLOSA-N	321.343	0.806	0	40	DCAB	
CS(=O)(=O)N[C@H]1CCCN(C(=O)c2cc(C3CC3)on2)C1	29198743	SCYBGRJCDVCAOM-JTQLQIEISA-N	313.379	0.706	0	40	DCAB	
COC(=O)c1ccn(CSc2nnc(C(F)(F)F)n2N)n1	2554030	XLGAUXYTSPJOCL-UHFFFAOYSA-N	322.272	0.744	0	40	DCAB	
O=C(Nc1ccc(OCC(F)(F)F)nc1)[C@H]1C[C@@H](O)CN1	37012562	SABVTHQTVOYILS-RKDXNWHRSA-N	305.256	0.684	0	40	DCAB	
CN1c2ncccc2S(=O)(=O)N(C)[C@H]2CN(CC3CC3)C[C@H]21	306141198	VOCSPVVGTKZYMS-OLZOCXBDSA-N	322.434	0.615	0	40	DCAB	
CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)NC(N)=O)C1=O	4308489	OJYCBWVKHXMLIQ-CQSZACIVSA-N	322.296	0.178	0	40	DCAB	
CCn1nnc2cc(C(=O)OCC(=O)N3CCNC3=O)ccc21	5805027	XCPJYQZHOKYIIW-UHFFFAOYSA-N	317.305	0.160	0	40	DCAB	
CC[C@@H]1CN(CC(=O)NC2CCOCC2)CCN1CCOC	69738026	IPMAFAWQSUAOSN-OAHLLOKOSA-N	313.442	0.324	0	40	DCAB	
COC(=O)C1CCN(C(=O)CN2CCCC[C@@H]2[C@H](C)O)CC1	69847683	RIDCKLYMDDJZSB-GXTWGEPZSA-N	312.410	0.633	0	40	DCAB	
CCOC(=O)c1cnn2c(=O)n(-c3ccc(OC)cc3)nnc12	8757620	QSJYVCPMJXRRLM-UHFFFAOYSA-N	315.289	0.461	0	40	DCAB	
CCc1nc(CN2c3ccc(S(N)(=O)=O)cc3C[C@H]2C)n[nH]1	97096308	LJUQBWRRCDVTLP-SECBINFHSA-N	321.406	0.966	0	40	DCAB	
Cc1nc(C)n([C@@H]2CCCN(C(=O)C3=NNC(=O)CC3)C2)n1	72235198	OOVMOGFPRHIQBN-LLVKDONJSA-N	304.354	0.324	0	40	DCAB	
COCCNC(=O)CN1CCN(C2Cc3ccccc3C2)CC1	72275094	LGUYHDKERQLNAN-UHFFFAOYSA-N	317.433	0.534	0	40	DCAB	
COC(=O)Cn1ncc2c(N(C)Cc3nc(C)n[nH]3)ncnc21	72307711	UDTWSSJQBPOSPF-UHFFFAOYSA-N	316.325	0.062	0	40	DCAB	
Cn1cnc([C@@H]2CN(C(=O)NCCC3CCNCC3)C[C@H]2N)c1	1553509991	XLQGWCMIDVZJTE-ZIAGYGMSSA-N	320.441	0.246	0	40	DCAB	
COCCCNC(=O)[C@@H]1C[C@H](O)CN1C(=O)OC(C)(C)C	6159272	YDGCJBSHNCVQJX-QWRGUYRKSA-N	302.371	0.509	0	40	DCAB	
Cc1cc(COC(=O)C2CCN(S(C)(=O)=O)CC2)no1	56900973	ZRRLRWCZQPIZMG-UHFFFAOYSA-N	302.352	0.698	0	40	DCAB	
Cc1cc(NC(=O)CSCC(=O)O[C@@H]2CCOC2)no1	78612329	XGLQQFHTYCIGFG-SECBINFHSA-N	300.336	0.987	0	40	DCAB	
CCS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1(CO)C(=O)O	218477200	NTHUQFATVDELME-NTZNESFSSA-N	302.323	0.790	0	40	DCAB	
COCCCNC(=O)[C@@H](c1ccccc1)N(C)S(C)(=O)=O	223716781	QOXFSYFZXZVNSV-CYBMUJFWSA-N	314.407	0.772	0	40	DCAB	
CCN1CCN(C(=O)Cn2ncc3c2c(C)nn3CC)CC1	41124207	BYGVPFYNXNPJHR-UHFFFAOYSA-N	304.398	0.725	0	40	DCAB	
COCC(=O)N1CCC2(CC[C@H]2NC(=O)c2cnccn2)CC1	96051535	LPXIULRSYOKAJY-CYBMUJFWSA-N	318.377	0.624	0	40	DCAB	
O=C(c1ccnnc1)N1CCCn2cnc(COCCO)c2C1	96085062	SVCYZNIZMUEHSB-UHFFFAOYSA-N	317.349	0.228	0	40	DCAB	
CNC(=O)CN1CC[C@H]2CN(C(=O)Cc3ccsc3)C[C@H]2C1	96246117	PEVDRGFDOPELFZ-UONOGXRCSA-N	321.446	0.817	0	40	DCAB	
CCc1nnc2n1C[C@@H](NC(=O)c1cnn3cccnc13)CC2	97198024	HXETYGAUUGRIRP-JTQLQIEISA-N	311.349	0.628	0	40	DCAB	
O=C(N[C@@H]1C[C@@H](Oc2ccccc2)[C@H](O)[C@H]1O)c1cocn1	257260892	LEXXRRMIEBDZDZ-ZZVYKPCYSA-N	304.302	0.346	0	40	DCAB	
Cc1nn(C)cc1S(=O)(=O)N1CC[C@H](O)[C@]2(CCCO2)C1	257302248	SCCQHIFBTVZAFP-STQMWFEESA-N	315.395	0.033	0	40	DCAB	
Cc1nn(C)cc1C(=O)N[C@@H]1CCC[C@@H](n2ccnc2)[C@@H]1O	257303792	SISYPWBFRPFRNR-MGPQQGTHSA-N	303.366	0.810	0	40	DCAB	
COc1ccc(CCN2CCN(C(C)=O)[C@H](C(N)=O)C2)cc1	257318894	VPVVSXPTNBTVSW-HNNXBMFYSA-N	305.378	0.256	0	40	DCAB	
Cn1ccnc1CN1CCC[C@@]2(C1)CN(c1ncccn1)C2=O	585099328	FGUZZTGQPGMIQQ-MRXNPFEDSA-N	312.377	0.839	0	40	DCAB	
CO[C@H]1CN(C(C)=O)C[C@@H]1CC(=O)N(C)Cc1nonc1C	585281560	ZJLIESIQNWMYQX-AAEUAGOBSA-N	310.354	0.220	0	40	DCAB	
Cn1nncc1NC(=O)N1CC(=O)NC[C@@H]1c1ccccc1	931277892	UUDHUTREOJIQAU-LLVKDONJSA-N	300.322	0.520	0	40	DCAB	
C[C@H]1CN(CCNC(=O)NCCNc2cnccn2)C[C@@H](C)O1	45524010	WSPSCVGJIDLRQS-BETUJISGSA-N	322.413	0.297	0	40	DCAB	
CSc1nc2n(n1)[C@@H](C(=O)Nc1ccncc1)CC(=O)N2	14608521	PVSORXSXXGKPPW-MRVPVSSYSA-N	304.335	0.917	0	40	DCAB	
Cc1nc(N2CCO[C@@H](C(=O)NC3CC3)C2)c2ccncc2n1	1888859542	MSAURJXGRDXCLD-CQSZACIVSA-N	313.361	0.817	0	40	DCAB	
CN(C)C(=O)NC1CC2(CCN(C(=O)c3ccnn3C)C2)C1	1565547191	GKDKAUJACKLSHV-UHFFFAOYSA-N	305.382	0.686	0	40	DCAB	
COC(CNC(=O)C(=O)NCc1cccc(Cl)c1)OC	1775966676	SYNLPMFIPFIFGB-UHFFFAOYSA-N	300.742	0.691	0	40	DCAB	
CCCn1c(=O)n(CC(=O)NS(C)(=O)=O)c2ccccc21	40543871	RFEXMBZSXRRVCT-UHFFFAOYSA-N	311.363	0.289	0	40	DCAB	
CN(C)CCNc1c(NC2CC(C)(C)NC(C)(C)C2)c(=O)c1=O	101690214	WKLKDVNDPOWOQS-UHFFFAOYSA-N	322.453	0.977	0	40	DCAB	
COC(=O)[C@@H](c1ccccc1)N(C)C(=O)C1=NN(C)C(=O)CC1	72290115	AMMTVFLWJIFICD-CQSZACIVSA-N	317.345	0.967	0	40	DCAB	
Cc1cc([C@@H]2CCCN(Cc3cc(=O)n(C)c(=O)n3C)C2)n[nH]1	78901152	OHHRTOOWEGGPPQ-GFCCVEGCSA-N	317.393	0.495	0	40	DCAB	
COC(=O)c1nc(N)nc(C(=O)OC)c1C(=O)c1ccco1	1588003	AJBPHSBTKJWCPW-UHFFFAOYSA-N	305.246	0.456	0	40	DCAB	
COC(=O)[C@H]1CCC(=O)N1CN(C(C)=O)c1cccc(O)c1	1650042	QYNQYVYDOIWELF-CYBMUJFWSA-N	306.318	0.867	0	40	DCAB	
Cc1ccc(NCCCNC(=O)N2CCNC(=O)[C@H]2C)nc1	106533130	DXUYOWFNZQOPLK-GFCCVEGCSA-N	305.382	0.722	0	40	DCAB	
COC(=O)c1ccc(CNC(=O)CSc2nnnn2C)cc1	3275287	CQGILBIGDOOPFF-UHFFFAOYSA-N	321.362	0.405	0	40	DCAB	
COC(=O)CNC(=O)COC(=O)c1ccc2ccccc2n1	3283489	FZUTVUCGBHEYAY-UHFFFAOYSA-N	302.286	0.681	0	40	DCAB	
CS(=O)(=O)NCCNC(=O)C1(c2ccc(F)cc2)CC1	44387796	IDVMYMVZDHGCST-UHFFFAOYSA-N	300.355	0.523	0	40	DCAB	
COc1c(CNCCC(=O)N2C[C@H](C)O[C@@H](C)C2)c(C)nn1C	58404234	VLUCZIBADXHFDB-RYUDHWBXSA-N	324.425	0.853	0	40	DCAB	
NC(=O)Nc1ccc(CNC(=O)CN2CSCC2=O)cc1	36391980	SXQNXVGVNMRVRE-UHFFFAOYSA-N	308.363	0.326	0	40	DCAB	
CCN1CCN(CC(=O)NC(=O)Nc2ccc(OC)cc2)CC1	24164666	ITXNEASITXCWPB-UHFFFAOYSA-N	320.393	0.981	0	40	DCAB	
CS(=O)(=O)N1CCC(NC(=O)CCc2cccnc2)CC1	29993212	MMLYIQLZSBPUQV-UHFFFAOYSA-N	311.407	0.554	0	40	DCAB	
CN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)Cc1cccc(F)c1	12929161	DUQOESVZIQNNGX-CYBMUJFWSA-N	314.382	0.561	0	40	DCAB	
CCOC(=O)N1CCC(NC(=O)[C@H](NC(C)=O)C(C)C)CC1	12942419	CFGWWQXWBNUBST-CYBMUJFWSA-N	313.398	0.884	0	40	DCAB	
CC(=O)NCCNC(=O)CN1CC[C@H](CNc2ccccn2)C1	65593614	AQGDKMWVHOTTBA-CQSZACIVSA-N	319.409	0.068	0	40	DCAB	
COc1cccc(C(=O)NCc2cc(=O)n(C)c(=O)n2C)c1	6669599	DKETXZGJKYGYQP-UHFFFAOYSA-N	303.318	0.023	0	40	DCAB	
O=C([C@@H]1CSCN1C(=O)CCCn1ccnn1)N1CCCC1	94075320	WCYDEXCGLRTJIF-LBPRGKRZSA-N	323.422	0.582	0	40	DCAB	
COC(=O)[C@](C)(COc1ccccc1)NS(=O)(=O)N(C)C	69442726	JXKYEDCBLMSUEH-ZDUSSCGKSA-N	316.379	0.393	0	40	DCAB	
Cc1cnn(C[C@H]2CCCCN2C(=O)CN2C(=O)CNC2=O)c1	72279982	WJJUZPCUEVMZHK-GFCCVEGCSA-N	319.365	0.124	0	40	DCAB	
CN(C(=O)NC[C@@H]1Cc2ccccc2O1)[C@@H]1CCS(=O)(=O)C1	89335155	VKVGFNVBWCOXPM-OLZOCXBDSA-N	324.402	0.819	0	40	DCAB	
Cc1nn(C)c(C)c1[C@H]1CCCN1CC(=O)N1CCNC1=O	75132259	HOADHHIBNSMABQ-GFCCVEGCSA-N	305.382	0.726	0	40	DCAB	
O=C1CN(CN2CCCCC2)C(=O)CN1CN1CCCCC1	31720547	URZZUVVXVQGSNW-UHFFFAOYSA-N	308.426	0.544	0	40	DCAB	
O=C(NC1CC1)c1nnc2n1C[C@H]1CN(C3CCC3)C[C@@H]1C2	306143242	XWYCYEUNLVRCCM-WDEREUQCSA-N	301.394	0.827	0	40	DCAB	
Cc1cc(NCCN(C)C)nc(C2CN(S(C)(=O)=O)C2)n1	72365008	GFTNBEGLXPCOKM-UHFFFAOYSA-N	313.427	0.117	0	40	DCAB	
O=C(O)[C@@H]1CCCN(S(=O)(=O)c2cnn3c2OCCC3)C1	566179020	LFSXCRBMOQMZQT-SECBINFHSA-N	315.351	0.151	0	40	DCAB	
Cc1cnc(C[C@@H]2COCCN(C(=O)Cn3cccn3)C2)cn1	72388252	DQZMIXYLMNFIIC-AWEZNQCLSA-N	315.377	0.699	0	40	DCAB	
Cc1cc2[nH]c(=O)oc2cc1S(=O)(=O)NCc1ccn(C)n1	227161623	KWEQAYOHZOXJCJ-UHFFFAOYSA-N	322.346	0.642	0	40	DCAB	
COCC(=O)N1Cc2cncn2C[C@H](COc2ccccn2)C1	96207336	OBXMIOSZKGWATK-CYBMUJFWSA-N	316.361	0.962	0	40	DCAB	
CCS(=O)(=O)C[C@]1(c2cccc(F)c2)OC[C@H](CO)O1	96531852	VLAZFRJGPWTNCG-STQMWFEESA-N	304.339	0.821	0	40	DCAB	
CN(C)C(=O)COC[C@@H]1CN([C@@H]2CCOC2)Cc2ccnn2C1	96044196	DRPATPRTAUTRNS-UKRRQHHQSA-N	322.409	0.209	0	40	DCAB	
CCOC(=O)[C@]1(N)[C@H](c2cccc(F)c2)[C@H]1S(=O)(=O)CC	252514469	COJCJSSZCHXXEK-BZPMIXESSA-N	315.366	0.987	0	40	DCAB	
CNC(=O)CCc1cc(C)nc([C@@H]2CCCN(CC(N)=O)C2)n1	257317438	VJTDNSNRDCQSSR-GFCCVEGCSA-N	319.409	0.128	0	40	DCAB	
CN1CCN(C(=O)CSc2nnc(-c3ccncc3)[nH]2)CC1	253562110	CWQMYSJYVKHSQN-UHFFFAOYSA-N	318.406	0.733	0	40	DCAB	
Cn1nccc1C(=O)N1CCC[C@@H](Cc2nccnc2N)C1	257297227	RGKKSCGFIWQQRA-NSHDSACASA-N	300.366	0.887	0	40	DCAB	
O=C(c1cc(O)ncn1)N1CCN(C(=O)c2ccco2)CC1	252572609	ZMPARLMBMWLGBH-UHFFFAOYSA-N	302.290	0.373	0	40	DCAB	
COc1ccc(CC(=O)N2C[C@@H](O)[C@H](NC(C)=O)C2)cc1F	257236067	HAQNQDUNNMEUBU-CHWSQXEVSA-N	310.325	0.085	0	40	DCAB	
C[C@H]1CN(C[C@H](O)CN2CCc3cncnc3C2)C[C@@H](C)O1	69626598	LGNGDBSFWFBMTA-VNHYZAJKSA-N	306.410	0.305	0	40	DCAB	
Cn1c(CN2CCCC[C@@H]2Cn2cccn2)cc(=O)n(C)c1=O	69632201	PFUSCVCYBOAADL-CYBMUJFWSA-N	317.393	0.335	0	40	DCAB	
CCOc1ccc(C(=O)NCCNS(C)(=O)=O)cc1OC	29678979	DZEGZSZFJAFQJR-UHFFFAOYSA-N	316.379	0.373	0	40	DCAB	
CC[C@H](O)CN1CCN(C(=O)c2ccc3nncn3c2)CC1	89943349	DTQFZRNQJAZBLD-ZDUSSCGKSA-N	303.366	0.258	0	40	DCAB	
CCCN(C(=O)c1cc(C2CC2)on1)[C@@H]1COC[C@@H](O)[C@H]1O	1615106813	HSRUFEKCBGRICA-BZPMIXESSA-N	310.350	0.525	0	40	DCAB	
C[C@H](NC(=O)c1cccc(C(=O)N[C@H](C)C(=O)O)c1)C(=O)O	5919412	LHKRKQPIFWIFHX-OCAPTIKFSA-N	308.290	0.092	0	40	DCAB	
COCCn1c(SCC(N)=O)nc2c(c1=O)S[C@@H](C)C2	4108062	VEEDSIIMGREDBU-ZETCQYMHSA-N	315.420	0.504	0	40	DCAB	
COc1cc(OC)nc(N2CCO[C@H](C(=O)N3CCCC3)C2)n1	1889117820	OIMYRPATVYRVFS-NSHDSACASA-N	322.365	0.321	0	40	DCAB	
Cc1ccnc(C(=O)N2CC[C@]3(COCC(=O)N(C)C3)C2)n1	2037984535	DYNHQEQJCYTGOR-OAHLLOKOSA-N	304.350	0.106	0	40	DCAB	
O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ncccn1	4940604	ROPKPWVQVISKDW-UHFFFAOYSA-N	318.314	0.260	0	40	DCAB	
COCCN1C[C@@]2(CCCCN2C(=O)c2cc[nH]n2)CC1=O	2055772766	AQVSFEVPRYAZOK-OAHLLOKOSA-N	306.366	0.653	0	40	DCAB	
CC(=O)N1C[C@@H]2COC[C@]2(CC(=O)N(C)Cc2ccccn2)C1	2055756586	ZPBFWLBMYZEMQS-PBHICJAKSA-N	317.389	0.925	0	40	DCAB	
COC(=O)C1=NN(N=O)[C@H]2C(=O)N(c3cccc(C)c3)C(=O)[C@H]12	101019900	UZPWBSVAGQUZSZ-MWLCHTKSSA-N	316.273	0.379	0	40	DCAB	
CC[C@H]1CN(C(=O)c2cnn(-c3ccc(=O)[nH]n3)c2C)CCO1	32356457	NVADXSMGQUMCBD-NSHDSACASA-N	317.349	0.515	0	40	DCAB	
C[C@@H](NCC(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccccc1F	32811061	XZXJSMUNNTZUDI-GHMZBOCLSA-N	314.382	0.780	0	40	DCAB	
COc1ccccc1N1C[C@H](C(=O)N2CCNCC2)CC1=O	3602935	SHCJZCVGJSVRHE-GFCCVEGCSA-N	303.362	0.480	0	40	DCAB	
O=C(COC(=O)c1ccc(Cn2cncn2)cc1)NC1CC1	10655139	WFTDBOTVIWXPBR-UHFFFAOYSA-N	300.318	0.762	0	40	DCAB	
O=S(=O)(c1ccc(Br)cc1)N(CCO)CCO	11566237	AEMXGMOFDSBCKX-UHFFFAOYSA-N	324.196	0.424	0	40	DCAB	
CCC(NCCc1c[nH]cn1)=C1C(=O)N(C)C(=O)N(C)C1=O	19899377	ZQCOUWXLRYPUDT-UHFFFAOYSA-N	305.338	0.256	0	40	DCAB	
O=C([C@H]1C[C@@H](O)CN1)N1CCN(c2ccccc2Cl)CC1	20434640	NOJBWDBMIGUMBD-DGCLKSJQSA-N	309.797	0.711	0	40	DCAB	
CS(=O)(=O)C1=C(O)C(=O)N(CCN)[C@@H]1c1ccc(F)cc1	22028030	QTHANLJXSJUJIK-SNVBAGLBSA-N	314.338	0.482	0	40	DCAB	
O=S(=O)(NCCN1CCOCC1)c1ccc2c(c1)CCC2	23640704	QKKPAAXLHPWWSF-UHFFFAOYSA-N	310.419	0.786	0	40	DCAB	
COCCCNC(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1	29540824	JHKSDTOJOPPJLB-UHFFFAOYSA-N	318.333	0.186	0	40	DCAB	
NS(=O)(=O)c1ccc(CNC(=O)NCc2ccco2)cc1	32841335	KBHJFAGSGLKHMZ-UHFFFAOYSA-N	309.347	0.926	0	40	DCAB	
Cc1ccc(CN(C)C(=O)[C@@H]2CCCN2S(C)(=O)=O)o1	44893647	MSIUYJLKDCDJBW-LBPRGKRZSA-N	300.380	0.970	0	40	DCAB	
Cn1cc(NC(=O)C2=NN(c3ccccc3)[C@@H](C(N)=O)C2)cn1	44915767	BUXOMOOPMWGFDU-CYBMUJFWSA-N	312.333	0.479	0	40	DCAB	
COCCn1nc(C(=O)N(C[C@@H]2CCOC2)C2CC2)ccc1=O	44941234	JVTHPABMRNQCRT-LBPRGKRZSA-N	321.377	0.531	0	40	DCAB	
C[C@H](C(=O)N1CCN(Cc2cccnc2)CC1)n1cncn1	45888867	FOMRVXCWRIWZGJ-CYBMUJFWSA-N	300.366	0.579	0	40	DCAB	
CN(C)c1ncccc1C(=O)N1CCC(N2CCNC2=O)CC1	55786598	DVRBPSUPRDMJPQ-UHFFFAOYSA-N	317.393	0.777	0	40	DCAB	
Cn1cnnc1[C@H]1CCCN(C(=O)NCCn2ccnc2)C1	65449286	AZMDZMQPAPBJNR-LBPRGKRZSA-N	303.370	0.601	0	40	DCAB	
O=C(CN1CCN(CCO)CC1)N(Cc1cccs1)C1CC1	69773473	HOMSCRNLLGYZBL-UHFFFAOYSA-N	323.462	0.849	0	40	DCAB	
CN(c1ccc2nnnn2n1)[C@H]1CCCN(c2cccnn2)C1	71859461	VHUKTXFVVKNGHJ-NSHDSACASA-N	311.353	0.415	0	40	DCAB	
C[C@H](O)CN1CCN(C[C@@H](O)c2ccc(F)cc2F)CC1	71877158	ZVPQBHUFLXQWOG-XHDPSFHLSA-N	300.349	0.997	0	40	DCAB	
CC(C)COC(=O)[C@H](NS(=O)(=O)c1cccs1)[C@H](C)O	71921344	DGYOYLIWRAASPZ-GXSJLCMTSA-N	321.420	0.975	0	40	DCAB	
CCOc1c(Cl)cncc1S(=O)(=O)N1CCNCC1	72210781	ADNGHUKNWQDRMF-UHFFFAOYSA-N	305.787	0.728	0	40	DCAB	
CC[C@@H]1CN(CC(=O)Nc2cccnc2)CCN1C[C@@H](C)O	72279815	WDKJUTQEDDIQNB-UKRRQHHQSA-N	306.410	0.797	0	40	DCAB	
Cc1cc(C)c(CNC(=O)N[C@@H](C)CN2CCOCC2)c(=O)[nH]1	75111142	KACUZFRWEIBZIT-ZDUSSCGKSA-N	322.409	0.512	0	40	DCAB	
C[C@H]1CCc2ccccc2N1C(=O)Cn1ccc(=O)n(C)c1=O	78037298	VNFNRPLFSDHMNM-LBPRGKRZSA-N	313.357	0.915	0	40	DCAB	
COC[C@@H](O)CN1CC[C@@H](N(C)Cc2nnc(C3CC3)n2C)C1	84304120	QGQQKOJFKBLVRD-KGLIPLIRSA-N	323.441	0.206	0	40	DCAB	
O=S(=O)(N1CCOCC1)N1CCC[C@H](c2cn[nH]c2)C1	89764506	FEQROKBVVQCOID-NSHDSACASA-N	300.384	0.166	0	40	DCAB	
COCC(=O)N1CC[C@H]2[C@H]1CC(=O)N2Cc1csc(C)n1	96055660	ONKILHJLJBZEKB-NWDGAFQWSA-N	309.391	0.800	0	40	DCAB	
CC(C)NC(=O)[C@@H]1C[C@@H]2CCN(Cc3cnn(C)c3)C[C@H]2O1	96058231	COHMRVCQGJEXLD-SOUVJXGZSA-N	306.410	0.924	0	40	DCAB	
CCc1nnc2n1C[C@@H](NC(=O)[C@@H]1CCCN1C(C)=O)CC2	97199206	UGXGQEPIAFGBCA-RYUDHWBXSA-N	305.382	0.282	0	40	DCAB	
Cc1nn2c(=O)cc(CN3CCn4ccnc4C3)nc2s1	97201630	QPFAYXFFPMERRV-UHFFFAOYSA-N	302.363	0.672	0	40	DCAB	
O=C1O[C@@H]2[C@@H](I)[C@@H]3CC[C@H]2[C@H]1[C@H]3CO	101149714	REXUMYWXJZUFHW-VAUWVPPJSA-N	308.115	0.980	0	40	DCAB	
CCn1ncc(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)c1C(N)=O	101616983	JKEOJYLVOZMOHJ-HLFFCZDVSA-N	318.333	0.463	0	40	DCAB	
CCc1nc([C@@H]2CCCN2CC(=O)NC[C@H]2CCOC2)no1	106903379	IMGKBNONUKOWBC-NEPJUHHUSA-N	308.382	0.922	0	40	DCAB	
CC(C)[C@@H]1C(=O)NCCN1C(=O)Cc1ccc2c(c1)OCCO2	108805119	VEONTEZTEKGLMW-MRXNPFEDSA-N	318.373	0.983	0	40	DCAB	
O=C(CN1C(=O)CCC1=O)NC[C@@H](c1ccsc1)N1CCC1	225593447	KWFIDWDOSJVCKJ-LBPRGKRZSA-N	321.402	0.760	0	40	DCAB	
Cc1cnc(N2CCC(N3CCS(=O)(=O)CC3)CC2)nc1	225602920	FTNFGZMLIHKZOL-UHFFFAOYSA-N	310.423	0.484	0	40	DCAB	
CCOC(=O)[C@]1(N)[C@@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)CC	242648721	RECZXNBGLUZFFH-SCRDCRAPSA-N	315.366	0.987	0	40	DCAB	
CCOC(=O)[C@@]1(COC)CCCN(C(=O)N[C@@H]2CCOC2)C1	252485279	GQBSEKWCSSPSEG-DOMZBBRYSA-N	314.382	0.777	0	40	DCAB	
CN(n1nnc2ccccc2c1=O)S(=O)(=O)c1ccccc1	255189053	NKJUTWROSSHODT-UHFFFAOYSA-N	316.342	0.748	0	40	DCAB	
Cn1cc(C(=O)N2CCO[C@H](CCc3ccnc(N)c3)C2)cn1	257200499	ADORWXNCLYFUBY-CQSZACIVSA-N	315.377	0.871	0	40	DCAB	
CC(=O)N1CC2(CCN(Cc3ncc[nH]3)CC2)C[C@@]1(C)CO	257311323	UIYHAARVNZIMED-HNNXBMFYSA-N	306.410	0.995	0	40	DCAB	
CCOC(=O)[C@@H]1CO[C@]2(CCN(C(=O)OC(C)(C)C)C2)CN1	261250584	ZPXDUDVPHRRGSW-XHDPSFHLSA-N	314.382	0.918	0	40	DCAB	
CC[C@H](C)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1	409001771	KFMBJBZWCIHSLG-LBPRGKRZSA-N	321.377	0.944	0	40	DCAB	
C[C@@H]1CN(C(=O)NCc2nnnn2CC2CC2)C[C@H](C2CC2)O1	525922612	BIAPMARWFSZWQG-ZWNOBZJWSA-N	320.397	0.792	0	40	DCAB	
Cc1nn(C)cc1S(=O)(=O)NC[C@@H](C(=O)O)c1ccccc1	548768291	XLLMSWKACWKXFF-GFCCVEGCSA-N	323.374	0.875	0	40	DCAB	
CC(C)c1nnc(NC(=S)N[C@H]2C=CS(=O)(=O)C2)s1	575421443	ILJDMFYIKGKLFJ-ZETCQYMHSA-N	318.449	1.259	0	40	DCAB	
Cc1noc(CCCNC(=O)Cn2nc(C3CC3)ccc2=O)n1	575618539	CHVRZSCMSTYULP-UHFFFAOYSA-N	317.349	0.561	0	40	DCAB	
CS(=O)(=O)NCC[C@H]1CN(Cc2ccoc2)Cc2ccnn21	585112934	ZFUFVLIKTYAHHF-AWEZNQCLSA-N	324.406	0.972	0	40	DCAB	
COc1cnc(O[C@@H]2CCN(CC(=O)NC3CCCC3)C2)nc1	2087045675	NTXJNDIDLIECDP-CYBMUJFWSA-N	320.393	0.997	0	40	DCAB	
Cn1ncc(Br)c1C(=O)N[C@@H]1CCSC1=O	204766	HWQCZVWUOSMNFE-ZCFIWIBFSA-N	304.169	0.945	0	40	DCAB	
CC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCO3)C1=O	5077239	ANZCCIVWEWKPQH-HNNXBMFYSA-N	304.302	0.814	0	40	DCAB	
NC(=O)CSc1nc(=O)n(Cc2ccncc2)c2c1CCC2	5264081	JEGNWOMDCLYFMA-UHFFFAOYSA-N	316.386	0.753	0	40	DCAB	
CC(=O)NCCS[C@H](NC(=O)Cc1ccccc1)C(=O)O	5602269	OOQAGLRFFCYLEF-ZDUSSCGKSA-N	310.375	0.625	0	40	DCAB	
O=C(CNC(=O)c1ccccc1)OCC(=O)N1CCCC1=O	5715960	IMHJMTGSIILPAN-UHFFFAOYSA-N	304.302	0.109	0	40	DCAB	
CCOC(=O)COc1ccccc1/C=C(/C#N)C(=O)NC(N)=O	6955106	MLLXTKCPBPYCOM-XFFZJAGNSA-N	317.301	0.730	0	40	DCAB	
Cc1nnc(SCC(=O)NC(=O)NCC(F)(F)F)n1C	7172363	OLLOIZQZOUELIF-UHFFFAOYSA-N	311.289	0.604	0	40	DCAB	
COC(=O)C1=CC(c2ccccc2OC)=NS(=O)(=O)N1C	18210352	JLZCOWADIFUZLF-UHFFFAOYSA-N	310.331	0.731	0	40	DCAB	
N=C(N)NC1=NC(=O)[C@@H](CC(=O)Nc2ccccc2F)S1	20673398	RHAPKYXNGAFZDP-MRVPVSSYSA-N	309.326	0.635	0	40	DCAB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cc(F)ccc1F)CC(=O)N2	21366695	JGEDTFPEZHAWQR-VIFPVBQESA-N	321.283	0.836	0	40	DCAB	
CNS(=O)(=O)c1ccc(C)c(C(=O)NCCCOC)c1	22190103	FHWLCAKLHWXNJO-UHFFFAOYSA-N	300.380	0.669	0	40	DCAB	
CN(C)c1ccc(NC(=O)Cn2nnc3ccccc3c2=O)cn1	22420487	FFQZBTIONAMYQX-UHFFFAOYSA-N	324.344	0.891	0	40	DCAB	
Cc1cc(F)ccc1NC(=O)C1CCN(S(N)(=O)=O)CC1	24650024	ZSEPENNFERHCJG-UHFFFAOYSA-N	315.370	0.988	0	40	DCAB	
O=C(NCc1ccc(N2CCOCC2)nc1)NC[C@@H]1CCCO1	27333286	ZCYJSXOQXAVRAV-AWEZNQCLSA-N	320.393	0.896	0	40	DCAB	
O=C(NCc1ccc(N2CCOCC2)nc1)NC[C@H]1CCCO1	27333289	ZCYJSXOQXAVRAV-CQSZACIVSA-N	320.393	0.896	0	40	DCAB	
Cc1c2nnn(CC(=O)Nc3ccc(F)cc3)c(=O)c2nn1C	32647416	SFWURHIJBIKGMI-UHFFFAOYSA-N	316.296	0.611	0	40	DCAB	
O=S(=O)(NCc1ccc(-n2cncn2)nc1)N1CCCCC1	32932886	SQQVKOTVHBERFK-UHFFFAOYSA-N	322.394	0.483	0	40	DCAB	
Cc1cccc(C(=O)NC[C@@H]([C@H]2CCOC2)N2CCOCC2)n1	42394934	YTJGJEVGDSNWBM-HOCLYGCPSA-N	319.405	0.857	0	40	DCAB	
CC1CCN(S(=O)(=O)NCC(C)(C)N2CCOCC2)CC1	44299551	PGEGWMDSHCMISY-UHFFFAOYSA-N	319.471	0.664	0	40	DCAB	
CN(CC(N)=O)CC(=O)N(C)Cc1ccc(Br)o1	52831993	MCFAZFCZAJMSNX-UHFFFAOYSA-N	318.171	0.418	0	40	DCAB	
Cc1nc(C)n(C[C@H]2CCCN(C[C@H](O)Cn3cccn3)C2)n1	69847504	YEYPURWZKGMPBR-HOTGVXAUSA-N	318.425	0.865	0	40	DCAB	
CC(=O)N1CC(C(=O)N2CCC[C@H](Cn3ccnc3C)C2)C1	72344554	QLJQOMZMOXFHOW-CQSZACIVSA-N	304.394	0.908	0	40	DCAB	
CNC(=O)c1cn[nH]c1[C@@H]1CCCN1C(=O)c1cnn(C)c1	72388645	NSMOPYDUBCCZTA-NSHDSACASA-N	302.338	0.480	0	40	DCAB	
Cc1cc(C)n(CCN2CCC[C@@H]([C@@]3(C)NC(=O)NC3=O)C2)n1	76059130	CAJANTPIEWSKSO-CZUORRHYSA-N	319.409	0.810	0	40	DCAB	
COc1cccc(OCC(=O)N2CCOC[C@@H]2CN(C)C)c1	85469947	MMQKRHHEYUYWCP-ZDUSSCGKSA-N	308.378	0.863	0	40	DCAB	
O=C(Nc1ccccn1)[C@@H]1CCCN(CC2(CO)COC2)C1	89103932	BQNVNJOBVGKCPQ-CYBMUJFWSA-N	305.378	0.741	0	40	DCAB	
CCN1CCCN(CC(=O)NC2CCN(C3CC3)CC2)CC1	95351193	GBWNAWLHRDLYRX-UHFFFAOYSA-N	308.470	0.757	0	40	DCAB	
CCOC[C@H]1CN(S(=O)(=O)N(C)C)Cc2ncn(C)c21	96068624	MFEXHUAWEQIXHP-SNVBAGLBSA-N	302.400	0.162	0	40	DCAB	
CC(=O)N1CC(=O)N(c2ccsc2)C[C@]12CCN(CCO)C2	96238233	GCGJYZJSANOBEH-OAHLLOKOSA-N	323.418	0.380	0	40	DCAB	
O=C(CN1[C@@H]2CC[C@@H]1c1snnc1C2)NC[C@H]1CCCO1	100214706	CZYWAASQEAFEDZ-CKYFFXLPSA-N	308.407	0.895	0	40	DCAB	
CCOC(=O)C1=NN[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12	100510443	ZSWXBPWBKTXLBE-GHMZBOCLSA-N	317.301	0.076	0	40	DCAB	
C[C@H]1CN(C)CCN1C(=O)[C@H](C)N1C(=O)NC2(CCCC2)C1=O	107581750	LPLKMPANGXDRTJ-RYUDHWBXSA-N	322.409	0.402	0	40	DCAB	
COC(=O)COC(=O)c1ccc(C(=O)OCC(=O)OC)cc1	142828357	WQVOKQGGEYJFDN-UHFFFAOYSA-N	310.258	0.346	0	40	DCAB	
CN(C)C(=O)CO[C@H]1CCOC2(C1)CN(c1ncc(F)cn1)C2	248051492	XMIQGTGCEANJTK-LBPRGKRZSA-N	324.356	0.458	0	40	DCAB	
CC(=O)N1CCC(C(=O)N2CCOC[C@@H]2c2nc(C)c[nH]2)CC1	257227044	FNJRKHSSGJVJEL-CQSZACIVSA-N	320.393	0.877	0	40	DCAB	
CN(C)C(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1C	257271570	MYWOYCMQAIPTNT-CYBMUJFWSA-N	311.407	0.080	0	40	DCAB	
CN1C(=O)CO[C@@H]2CCN(C(=O)COc3ccc(F)cc3)C[C@@H]21	257278919	OEEPWHJCGNOEBA-UONOGXRCSA-N	322.336	0.663	0	40	DCAB	
Cn1nccc1CNC(=O)[C@]1(c2ccccc2)CCC(=O)NC1	561118953	ULHAULJZHFVJNV-QGZVFWFLSA-N	312.373	0.884	0	40	DCAB	
C[C@H]1Cc2cc(CC(=O)NC[C@@H]3COC[C@@H](O)[C@H]3O)ccc2O1	585285751	RSAGWPCQJXQKKI-YYGKBEQOSA-N	321.373	0.037	0	40	DCAB	
CNC(=O)C[C@H]1CN(C(=O)/C=C/c2ccnn2C)C[C@@H]1OC	585289287	HJOAQHXJHBIKKK-JQBPPHQNSA-N	306.366	0.043	0	40	DCAB	
CS(=O)(=O)C1(CNC(=O)N2C[C@@H]3CC[C@]3(N)C2)CCC1	1553496293	VCTFLRNOSLKRNX-GWCFXTLKSA-N	301.412	0.086	0	40	DCAB	
O=C(c1csnn1)N1C[C@@H]2CN(c3cnccn3)CC[C@H]2C1	1565554892	JKTANULNLBCSMH-QWRGUYRKSA-N	316.390	0.927	0	40	DCAB	
CC(C)NC(=O)[C@@H](C)N1CCN(Cc2nnc3n2CCC3)CC1	2087023437	MXFHRDOODQXTOE-CYBMUJFWSA-N	320.441	0.255	0	40	DCAB	
CC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1nnnn1C	6643604	CSUXAVFJLCKRRY-LBPRGKRZSA-N	319.390	0.619	0	40	DCAB	
C[C@H]1CCCCN1C(=O)Cn1nnn(-c2ccccc2)c1=O	8251160	NMCLDMCTJNAVKF-LBPRGKRZSA-N	301.350	0.830	0	40	DCAB	
O=C(COc1cccc2c1CCC2=O)N[C@H]1CCS(=O)(=O)C1	10198024	CCVPWEHRJJUWAA-JTQLQIEISA-N	323.370	0.498	0	40	DCAB	
C[C@@H](C(N)=O)N1CCC(NS(=O)(=O)c2cccs2)CC1	12598745	DTTSOFOAVPSQAX-VIFPVBQESA-N	317.436	0.365	0	40	DCAB	
CCCc1cc(O)nc(SCc2cc(=O)n(C)c(=O)n2C)n1	14084885	LPCDWHKHLFWHQL-UHFFFAOYSA-N	322.390	0.824	0	40	DCAB	
Cc1cc(C)n2nc(C(=O)NC[C@@H](C)N3CCOCC3)nc2n1	19719856	DSXYMBVZSXLDTA-GFCCVEGCSA-N	318.381	0.192	0	40	DCAB	
O=C(NCCN1CCOCC1)C(=O)Nc1ccc2[nH]ccc2c1	20623464	FXXPYKWKUFUARU-UHFFFAOYSA-N	316.361	0.555	0	40	DCAB	
Cc1cc(COC(=O)Cn2cnc3c(cnn3C)c2=O)on1	21598335	FHCLWSLCCQIKSH-UHFFFAOYSA-N	303.278	0.170	0	40	DCAB	
O=C(Cc1n[nH]c(=O)c2ccccc12)NCc1nnc2n1CCC2	22190786	BGYKANKINQAKBM-UHFFFAOYSA-N	324.344	0.320	0	40	DCAB	
COCCNC(=O)CNC(=O)CCc1ccc2c(c1)OCCO2	22697101	ZSCGDCFBASLREJ-UHFFFAOYSA-N	322.361	0.269	0	40	DCAB	
CNC(=O)[C@@H]1CCCCN1C(=O)c1csc(NC(C)=O)n1	25301632	NIDXQTLMWVDCGX-JTQLQIEISA-N	310.379	0.842	0	40	DCAB	
Cn1cc(NC(=O)CNC(=O)NCc2ccc(F)cc2)cn1	25308191	MKOLYVONZYTEKJ-UHFFFAOYSA-N	305.313	0.997	0	40	DCAB	
CC(C)CCNC(=O)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1	28097505	YFWCGDGJNXHNPP-NWDGAFQWSA-N	316.423	0.184	0	40	DCAB	
C[C@@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)n1cnc2ccccc21	30604699	LZWRNOSAYVCVIU-WDEREUQCSA-N	307.375	0.901	0	40	DCAB	
CCOc1ccc(OC[C@@H](O)CN2C(=O)CN(C)C2=O)cc1	40465551	OUCMBQAVYKRIPP-NSHDSACASA-N	308.334	0.719	0	40	DCAB	
O=C(CN1CCc2sccc2C1)N[C@@H]1CCCCNC1=O	40528227	VKMSNNZQMFZUAT-GFCCVEGCSA-N	307.419	0.891	0	40	DCAB	
Cc1cc(F)ccc1NC(=O)C(=O)NCCCN1CCOCC1	42646067	KOZNUGLDNXQNAK-UHFFFAOYSA-N	323.368	0.911	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H]1C(=O)Nc1sccc1C(N)=O	44357487	UGOJNDDKNVXKEX-MRVPVSSYSA-N	317.392	0.210	0	40	DCAB	
CS(=O)(=O)NCCNC(=O)NCCc1c[nH]c2ccccc12	45652482	DBKHYTPPPDTXFK-UHFFFAOYSA-N	324.406	0.559	0	40	DCAB	
CCOC(=O)[C@@H]1CCCCN1CCN1C(=O)NC(C)(C)C1=O	45736022	HBYASDYWBJRVFL-NSHDSACASA-N	311.382	0.734	0	40	DCAB	
Cn1c(=O)ccn(CC(=O)N[C@@H]2CCCc3ccccc32)c1=O	46672994	SQFQDEJWHMTOQA-CQSZACIVSA-N	313.357	0.741	0	40	DCAB	
O=C(Nc1cccnc1)N1CCN(C(=O)[C@H]2CCCO2)CC1	53247395	BMKLBURJCYWOSG-CYBMUJFWSA-N	304.350	0.937	0	40	DCAB	
COc1nn(C)cc1C(=O)NCC(=O)NCCc1cccs1	56909794	GNHNRASZHPLFHL-UHFFFAOYSA-N	322.390	0.579	0	40	DCAB	
CC(=O)NCC(=O)NCC(=O)N[C@H](C)COc1ccccc1C	56997754	ANCSOGZIBRDGSR-GFCCVEGCSA-N	321.377	0.131	0	40	DCAB	
C[C@H](c1cccnc1)N1CCN(CC(=O)N2CCOCC2)CC1	69463701	LIDWOOGVJBPJOE-OAHLLOKOSA-N	318.421	0.619	0	40	DCAB	
CCO[C@H](C)C(=O)NS(=O)(=O)c1ccccc1C(=O)OC	69525772	KGLQIRPEROWCPG-SECBINFHSA-N	315.347	0.703	0	40	DCAB	
FC(F)(F)c1ccnc(N2CCO[C@H](Cn3cncn3)C2)n1	69879966	YSBBSXZAYUYNME-VIFPVBQESA-N	314.271	0.992	0	40	DCAB	
NC(=O)[C@@H](CNC(=O)[C@H]1COCCO1)Cc1ccc(F)cc1	71826880	WZMLTIQPOKUBPK-DGCLKSJQSA-N	310.325	0.001	0	40	DCAB	
Cn1cc([C@@H]2C[C@H]2C(=O)N2CCN(c3cnccn3)CC2)cn1	71830468	NIFVYXCGGZAQRV-UONOGXRCSA-N	312.377	0.662	0	40	DCAB	
O=C1CCN(C(=O)c2cccnc2OCC(F)(F)F)CCN1	71839570	YVDQCAOXBZHMPX-UHFFFAOYSA-N	317.267	0.985	0	40	DCAB	
CCn1nc2c(cc1=O)CN(Cc1cccc(C(N)=O)c1)CC2	72302273	DRWIQJBHNZGZEK-UHFFFAOYSA-N	312.373	0.920	0	40	DCAB	
CNC(=O)[C@]1(C)CN(S(=O)(=O)c2ccccc2C)CCO1	72379583	CGDCSDJGFUKBFB-AWEZNQCLSA-N	312.391	0.521	0	40	DCAB	
O=C(CCNC(=O)c1cnccn1)Nc1ccc2c(c1)OCO2	72406032	GSZMYYVAHNYRQM-UHFFFAOYSA-N	314.301	0.964	0	40	DCAB	
C[C@@H](CNC(=O)N1CCN(Cc2ccon2)CC1)N(C)C1CC1	74100659	DOIXCEVBDAXPPR-ZDUSSCGKSA-N	321.425	0.985	0	40	DCAB	
CCCC(=O)N1CCCC[C@@H]1C(=O)N(C)C[C@@H](O)COC	75092811	HUUIXYFWJLQHSS-CHWSQXEVSA-N	300.399	0.633	0	40	DCAB	
C[C@H]1CN(C2CCN(C[C@@H](C)C(=O)OCCO)CC2)CCO1	78995955	VUJICXWPYPGXSV-KGLIPLIRSA-N	314.426	0.343	0	40	DCAB	
Cn1cc(/C=C/C(=O)NCCNS(C)(=O)=O)c2ccccc21	79439276	OXMKERXDQVGBMS-BQYQJAHWSA-N	321.402	0.857	0	40	DCAB	
CC(C)N1C(=O)N[C@@]2(CCN(Cc3nc(C4CC4)no3)C2)C1=O	84597417	AGZUDFHWBRUGQL-OAHLLOKOSA-N	319.365	0.852	0	40	DCAB	
CC(=O)N(Cc1noc(C)n1)[C@@H]1CCN(CCn2cncn2)C1	89718319	FCNBQMQJUFOJBZ-CYBMUJFWSA-N	319.369	0.093	0	40	DCAB	
CC[C@@H](O)CN1CCN(C(=O)c2cn(C)nc2SC)CC1	95458636	JNAFMDNATJZKAW-LLVKDONJSA-N	312.439	0.671	0	40	DCAB	
CC(=O)N1CCCN(C(=O)C2(N)Cc3ccccc3C2)CC1	95971452	MQKODBDQGNAWQW-UHFFFAOYSA-N	301.390	0.564	0	40	DCAB	
CN(C)S(=O)(=O)N1CC[C@@H]2CN(Cc3ccco3)C[C@@H]2C1	96054133	GLFDEBQUUCGLMH-CHWSQXEVSA-N	313.423	0.840	0	40	DCAB	
O=C(NC[C@H]1Cn2ccnc2CO1)c1ccc2c(c1)OCO2	96269250	IRRPFRJPMLDCEQ-NSHDSACASA-N	301.302	0.941	0	40	DCAB	biogenic,in-vitro
Cc1cc(F)ccc1S(=O)(=O)N1CC[C@H](S(C)(=O)=O)C1	96365200	ZQXOCWPUYBSRML-NSHDSACASA-N	321.395	0.942	0	40	DCAB	
CCS(=O)(=O)C[C@@]1(c2cccc(C)c2)OC[C@H](CO)O1	96531879	ZUEDZYXVHRFLPA-UONOGXRCSA-N	300.376	0.990	0	40	DCAB	
O=C1[C@@H]2[C@@H](C(=O)N1c1cccc3c(=O)[nH][nH]c(=O)c13)[C@H]1C=C[C@H]2C1	100930676	CGWOFLNMBFNSFA-OSTYVCCYSA-N	323.308	0.528	0	40	DCAB	
O=C1[C@@H]2[C@H]3C[C@@H]([C@H](O)[C@H]3O)[C@H]2C(=O)N1c1cccc(Cl)c1	105342018	JHVMYMCZPFIKFZ-PTEOKISQSA-N	307.733	0.817	0	40	DCAB	
C[C@@H](NC(=O)N1CCN([C@@H]2C[C@H]3CC[C@H]2C3)CC1)C(=O)N(C)C	107150180	ZREHBRVVGWDLPT-CBBWQLFWSA-N	322.453	0.979	0	40	DCAB	
O=C(C1CC1)N1CCN(c2cc(N3CCOCC3)cnn2)CC1	224321321	VSEAPNCHKCERTB-UHFFFAOYSA-N	317.393	0.372	0	40	DCAB	
COCCNC(=O)c1cc(N)ccc1NCCN1CCOCC1	225497474	VFDTYYQVZWNCOL-UHFFFAOYSA-N	322.409	0.389	0	40	DCAB	
O=C(NCC1CC1)[C@H]1CN(c2ncc(F)cn2)Cc2cncn21	247496720	OLTHOZISOHLCKV-CYBMUJFWSA-N	316.340	0.900	0	40	DCAB	
COc1ccc(C(=O)N2CCN(C)C[C@H](C(N)=O)C2)cc1F	257251046	JPEIUNANRPLLED-NSHDSACASA-N	309.341	0.323	0	40	DCAB	
Cc1cc(C(=O)NC[C@@]2(O)CCN(c3cnccn3)C2)no1	257289485	PYVOZYZWQDGIFY-AWEZNQCLSA-N	303.322	0.144	0	40	DCAB	
Cn1nccc1S(=O)(=O)N1CC[C@H](C(=O)O)C(F)(F)C1	289549725	CXVQUQVHEYXGMK-SSDOTTSWSA-N	309.294	0.151	0	40	DCAB	
O=C(Nc1cnn(C[C@H]2CCCCO2)c1)c1cc(O)nc(O)n1	390829191	WZRFNNSFHPTVHW-SNVBAGLBSA-N	319.321	0.906	0	40	DCAB	
COCC(=O)NC[C@@H](NC(=O)COC)[C@H](C)c1ccccc1	564472929	QLMCMWGYMFOIPC-TZMCWYRMSA-N	308.378	0.684	0	40	DCAB	
CN(C)[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(-c2cccc(F)c2)nn1	1549160465	DHXHIQQTRXWYLN-RRFJBIMHSA-N	306.341	0.774	0	40	DCAB	
Cc1nn(C)c(C)c1C(=O)N1CCN(c2nccs2)C(=O)C1	1565521978	HBMAFXHWIIUTBJ-UHFFFAOYSA-N	319.390	0.982	0	40	DCAB	
O=C(NC1CCC1)[C@@H]1CC[C@@H]2[C@@H](CCN2C(=O)C2CC(O)C2)O1	1565550189	TXCFZNFNJTZULU-KWFJHTOBSA-N	322.405	0.575	0	40	DCAB	
CC(C)N1CC2(CN(C(=O)[C@H]3CCOC3)C2)c2nccnc21	2055794492	VGJBQUZUCOIXFI-LBPRGKRZSA-N	302.378	0.822	0	40	DCAB	
CC[C@]1(C)OC(=O)N(CCNC(=O)c2ccnn2C)[C@@]1(C)O	140296	PMRRGRINOHJDSC-KBPBESRZSA-N	310.354	0.479	0	40	DCAB	
CC[C@@H](C)n1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C	237783	ISBCDRWCQCZASP-SNVBAGLBSA-N	320.397	0.146	0	40	DCAB	biogenic
Cc1cccc(N2C(=O)C[C@H](SC[C@H](N)C(=O)O)C2=O)c1	376955	HBIKEUQQQJEUEJ-QWRGUYRKSA-N	308.359	0.772	0	40	DCAB	
CCCNC(=O)NC(=O)CN1C(=O)NC2(CCCCCC2)C1=O	4287912	BBDKFTVFKYAEJW-UHFFFAOYSA-N	324.381	0.867	0	40	DCAB	
COCCCNC(=O)C(=O)NCCc1c[nH]c2ccccc12	4498289	PHYGFOORYVOMGZ-UHFFFAOYSA-N	303.362	0.979	0	40	DCAB	
COc1ccc(S(=O)(=O)NCCCN(C)C)c(OC)c1	8705308	GCNUBQHQDXOGEB-UHFFFAOYSA-N	302.396	0.934	0	40	DCAB	
C[C@@H]1CCCN(S(=O)(=O)CCN2C(=O)NC(C)(C)C2=O)C1	9532162	LRZABHYZQSRMDK-SNVBAGLBSA-N	317.411	0.379	0	40	DCAB	
NC(=O)c1ccsc1NC(=O)COC(=O)C1=COCCO1	11444827	NTPGWUPZLUETBB-UHFFFAOYSA-N	312.303	0.217	0	40	DCAB	
Cc1nc(O)c2nnn(C[C@H]3CCCN(C(=O)C4CC4)C3)c2n1	12337287	DVJOCNMIIHKXPU-JTQLQIEISA-N	316.365	0.884	0	40	DCAB	
CN1CCN(C2=N[C@@H](CC(=O)Nc3ccccc3)C(=O)N2)CC1	13693027	XRMWAEQEVILFBK-ZDUSSCGKSA-N	315.377	0.117	0	40	DCAB	
O=C(O)c1c(F)c(F)c(S(=O)(=O)CCO)c(F)c1F	13729261	CADJPXDVDVWDSN-UHFFFAOYSA-N	302.201	0.707	0	40	DCAB	
Cc1ccc([C@H]2NC(=O)NC3=C2C(=O)N(CCCO)C3)cc1	14113974	KKNBYLWKGJWRNH-CQSZACIVSA-N	301.346	0.828	0	40	DCAB	
CC(=O)c1ccc(OC[C@@H](O)CN2C(=O)NC(C)(C)C2=O)cc1	14251266	RKRBNXBXUMAWAW-LBPRGKRZSA-N	320.345	0.959	0	40	DCAB	
COCCn1nnnc1[C@H](c1ccccc1)N1CCN(C)CC1	19589911	RPQJVONMARYFJR-HNNXBMFYSA-N	316.409	0.656	0	40	DCAB	
COc1ccccc1O[C@@H](C)C(=O)NCCN1CCOCC1	20567964	FYOYMUFQZXHXCY-ZDUSSCGKSA-N	308.378	0.911	0	40	DCAB	
COC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1N1CCNCC1	22462487	FJYKRHNTBHJIFD-HZPDHXFCSA-N	303.406	0.565	0	40	DCAB	
Cc1ccc(NCCNS(=O)(=O)c2c(C)noc2C)nn1	36705722	WNJHJRCKRQXKKL-UHFFFAOYSA-N	311.367	0.780	0	40	DCAB	
C[C@H]1CCCN(S(=O)(=O)NCc2ccc(C(N)=O)cc2)C1	40501560	FZNVYJNKCZZQMX-NSHDSACASA-N	311.407	0.852	0	40	DCAB	
COc1ccc(S(=O)(=O)NC(C)C)cc1NS(C)(=O)=O	44838660	ZBPAIFTXZCZJQV-UHFFFAOYSA-N	322.408	0.753	0	40	DCAB	
C[C@@H]1CCC[C@@H](C)N1C(=O)CS(=O)(=O)c1nncn1C	44947155	DYEFBKRZYBWOHB-NXEZZACHSA-N	300.384	0.378	0	40	DCAB	
Cc1cc(NC(=O)CS[C@@H]2CCS(=O)(=O)C2)n(C)n1	48939661	NWVVMTIJMKMHIS-SECBINFHSA-N	303.409	0.587	0	40	DCAB	
O=C(CCN1CCN(CCO)CC1)N1CCc2sccc2C1	55897528	NFFDOTGIMREODP-UHFFFAOYSA-N	323.462	0.633	0	40	DCAB	
C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)N1CCNC(=O)C1	57024626	PHRYDPRHEMMGEE-KBPBESRZSA-N	303.406	0.944	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=O)c2ccc(C(=O)O)s2)CC1	60645025	NBDSOJNTDHRHFZ-UHFFFAOYSA-N	318.376	0.164	0	40	DCAB	
COC(=O)C[C@H]1C(=O)NCCN1CCOc1ccc(F)cc1	63999981	OFEUKNZUFMMHHX-ZDUSSCGKSA-N	310.325	0.568	0	40	DCAB	
Cc1noc(C)c1CNC(=O)[C@@H]1CCCCN1S(C)(=O)=O	65521754	OMAAIZHOVPKDFO-LBPRGKRZSA-N	315.395	0.722	0	40	DCAB	
C[C@H](OC[C@H]1CCCO1)C(=O)N1CCN(CC(C)(C)O)CC1	69922881	CYKKRSPCLIYHGC-UONOGXRCSA-N	314.426	0.486	0	40	DCAB	
CS(=O)(=O)CCCNC(=O)c1cc2ccccc2c(=O)[nH]1	71821889	FQMJTLAZRCUKQM-UHFFFAOYSA-N	308.359	0.693	0	40	DCAB	
Cc1nc(C)c(CC(=O)N2CCN3CCCC[C@@H]3C2)c(=O)[nH]1	71839784	ARXPYBAQEWYYPB-CYBMUJFWSA-N	304.394	0.626	0	40	DCAB	
CCn1ccnc1CN1CCN([C@@H]2CCN(C)C2=O)C[C@@H]1C	72286542	NTOAFTNPEHEJRW-UONOGXRCSA-N	305.426	0.640	0	40	DCAB	
Cc1nc(N)cc([C@H]2CN(C(=O)Cn3cccn3)CCO2)n1	72387818	CYZMZFIFUPEBRA-GFCCVEGCSA-N	302.338	0.164	0	40	DCAB	
Cc1cc(=O)[nH]c([C@]2(C)CCCN2C(=O)Cn2cccn2)n1	72388455	KJCCCWNGBUKZRI-HNNXBMFYSA-N	301.350	0.813	0	40	DCAB	
Cn1ccc(NC(=O)C(=O)N2CC[C@@H](N3CCCCC3)C2)n1	77760532	KIIMAFPKMQLNCU-GFCCVEGCSA-N	305.382	0.445	0	40	DCAB	
CN(C[C@@H]1CN(Cc2nccn2C)CCO1)c1cccnn1	84331627	IMSRAHUILZEXJB-CYBMUJFWSA-N	302.382	0.547	0	40	DCAB	
CCNCC1CCN(S(=O)(=O)N2C[C@@H](C)OC[C@@H]2C)CC1	88961014	KCJBAYNIOPKLPJ-QWHCGFSZSA-N	319.471	0.662	0	40	DCAB	
CN1CCN(C(=O)CSc2ncnc3c2cnn3C)CC1	89745573	KJODGAAHNAVKBZ-UHFFFAOYSA-N	306.395	0.229	0	40	DCAB	
O=C(O)[C@@H](O)CNS(=O)(=O)c1cccc(Cl)c1Cl	90262980	HOHJGGNITDMJMA-LURJTMIESA-N	314.146	0.717	0	40	DCAB	
NC(=O)C1CCN(S(=O)(=O)c2cncc(Cl)c2)CC1	95437243	VBFYIOLBXUIXSS-UHFFFAOYSA-N	303.771	0.621	0	40	DCAB	
CC(C)N1CCOC[C@]2(C1)CN(S(=O)(=O)C1CC1)CCO2	96049764	PURPFXFQISHGKL-AWEZNQCLSA-N	318.439	0.290	0	40	DCAB	
c1cnc(N2CCO[C@H]3CN(CC4CCOCC4)C[C@H]32)nc1	96054444	AEHBMTGHTCYNLR-CABCVRRESA-N	304.394	0.793	0	40	DCAB	
Cc1nnc(C[C@H]2C[C@H]3CN(Cc4cnn(C)c4)C[C@H]3O2)o1	96219160	ZLSQTTUKSIDIMP-BFHYXJOUSA-N	303.366	0.944	0	40	DCAB	
O=C(Cn1cc(CCCO)c(C(F)(F)F)n1)N1CCOCC1	97047981	HHMUCWFJTQUELV-UHFFFAOYSA-N	321.299	0.686	0	40	DCAB	
O=C(N[C@@H]1CCc2nccn2C1)[C@H]1CC(=O)N(CC2CC2)C1	97197931	ULQNLFMYSNGFJK-QWHCGFSZSA-N	302.378	0.573	0	40	DCAB	
O=C(C[C@@H]1NC(=O)NC1=O)NCc1ncc(-c2ccccc2)o1	97907394	HGYYZTNEJUNFDA-JTQLQIEISA-N	314.301	0.556	0	40	DCAB	
CC(=O)N1Cc2nccn2C[C@@H](CNC(=O)c2ccnnc2)C1	101452331	LEXROINEDFWLHM-GFCCVEGCSA-N	314.349	0.081	0	40	DCAB	
C[C@@H](NC(=O)OC(C)(C)C)c1cnc(S(C)(=O)=O)nn1	149972675	OSSPFTDLVFBSEB-SSDOTTSWSA-N	302.356	0.861	0	40	DCAB	
CC(C)Nc1ccc(S(=O)(=O)NCCO)cc1C(=O)O	217588485	TXBADHHMNMGBIN-UHFFFAOYSA-N	302.352	0.476	0	40	DCAB	
CNC(=O)COc1ccc(S(=O)(=O)NCc2ccco2)cc1	223274746	VXOFDCHXJYJMTG-UHFFFAOYSA-N	324.358	0.883	0	40	DCAB	
NC(=O)COc1ccc(S(=O)(=O)NC2CC2)cc1Cl	226687937	XEKIWJJSILEIMT-UHFFFAOYSA-N	304.755	0.645	0	40	DCAB	
COC(=O)[C@]1(C)CN(C(=O)N[C@H]2CC[S@](=O)C2)C[C@H]1C	252488103	IJMNFZZCBJMWCF-RLONLNJASA-N	302.396	0.348	0	40	DCAB	
Nc1nccnc1[C@H]1CN(S(=O)(=O)c2cccnc2)CCO1	257210548	BVDCEHMOXWSQMZ-LLVKDONJSA-N	321.362	0.216	0	40	DCAB	
CC(=O)N1CC[C@H]2[C@H](C1)C[C@](C)(CO)N2Cc1[nH]cnc1C	257264267	LTRCXRWMSJBECG-CWRNSKLLSA-N	306.410	0.912	0	40	DCAB	
CNC(=O)[C@@]1(C)CN(C(=O)c2cc(F)ccc2OC)CCO1	257291946	QJIXJHJJXHKQAO-OAHLLOKOSA-N	310.325	0.811	0	40	DCAB	
CC(=O)NCC(=O)N1CCC[C@@H](c2cc3ccnn3c(N)n2)C1	257295272	QXQVAVISWKNXPW-LLVKDONJSA-N	316.365	0.154	0	40	DCAB	
CO[C@@H]1C[C@@H](c2nc[nH]n2)N(C(=O)CCn2cc(C)cn2)C1	328965739	MMHGGFMZYHDFRB-NEPJUHHUSA-N	304.354	0.688	0	40	DCAB	
CN(C)C(=O)COC[C@H]1CN(C)C2(C1)CN(Cc1cn[nH]c1)C2	585093794	GFIHTJZOONHCIL-CYBMUJFWSA-N	321.425	0.021	0	40	DCAB	
Cc1cc(C)nc(O[C@H]2CCCN(C(=O)c3cn(C)nn3)C2)n1	585147219	AJGOHIUEMOAKRW-LBPRGKRZSA-N	316.365	0.906	0	40	DCAB	
O=C(COc1ccc(F)cc1)N1CC(N2C(=O)[C@H]3C[C@@H]3C2=O)C1	585386530	CYEDZOFYWWFLBQ-STQMWFEESA-N	318.304	0.420	0	40	DCAB	
COCCN1CC2(CCN(C(=O)c3csnn3)CC2)CC1=O	1565545485	IPZYBZHBNLTYFW-UHFFFAOYSA-N	324.406	0.639	0	40	DCAB	
Cc1cc(N2CCO[C@@H](C(=O)N3CCSCC3)C2)nc(C)n1	1888834982	BGGAZGKYSJRDBN-CYBMUJFWSA-N	322.434	0.874	0	40	DCAB	
CNC(=O)[C@@H]1Cc2ccccc2CN1Cc1nnnn1C1CC1	47853225	OIARGBUAHYSPIC-AWEZNQCLSA-N	312.377	0.681	0	40	DCAB	
O=C(C[C@@H]1CCS(=O)(=O)C1)Nc1ccc2c(c1)NC(=O)CO2	24345528	FVWYBUJLALXGIQ-VIFPVBQESA-N	324.358	0.781	0	40	DCAB	
CS(=O)(=O)n1cc(-c2ccccn2)c(N2CCOCC2)n1	1395587	RPZIGBMEOXCADD-UHFFFAOYSA-N	308.363	0.589	0	40	DCAB	
COCCN1CCN(C[C@H](O)CN2CCC(C)CC2)C[C@@H]1C	106785555	HESXALZYLKHVQY-DLBZAZTESA-N	313.486	0.732	0	40	DCAB	
CNC(=O)C1(C(=O)NC[C@H](C)CNC(=O)OC(C)(C)C)CC1	84638286	ZUJWJCYZRIIMOW-JTQLQIEISA-N	313.398	0.790	0	40	DCAB	
CS(=O)(=O)N1CCN(CCNC[C@@H]2C[C@H]3C=C[C@H]2C3)CC1	104242861	ALOSKEVSKHTPDZ-KKUMJFAQSA-N	313.467	0.365	0	40	DCAB	
CC(C)CN1CCO[C@@H](CNC(=O)NCCc2cnn(C)c2)C1	43820973	QNKMCTJDYIKDPW-HNNXBMFYSA-N	323.441	0.619	0	40	DCAB	
O=C1NCCCC[C@@H]1NC(=O)[C@H]1CC(c2ccccc2)=NO1	56978690	ZJYSXWLUHRLNQB-GXTWGEPZSA-N	301.346	0.965	0	40	DCAB	
O=C1C[C@@H](C(=O)NC[C@H]2CCS(=O)(=O)C2)c2ccccc2N1	44723179	RTTSAQRDKGFSDF-ZYHUDNBSSA-N	322.386	0.663	0	40	DCAB	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](N(CCO)CCO)[C@@H]2NCCO	100364763	ZYCSCYZDDHQTMB-NHIYQJMISA-N	300.443	0.048	0	40	DCAB	
Cc1sc2ncn(C[C@@H](O)CN3CCOCC3)c(=O)c2c1C	29333990	FPMJGPVHOJWTEI-LBPRGKRZSA-N	323.418	0.768	0	40	DCAB	
COCCCNC(=O)NCCS(=O)(=O)c1ccccc1	49030179	DMKYHYFHBVQJCE-UHFFFAOYSA-N	300.380	0.796	0	40	DCAB	
NC(=O)c1cccc(C(=O)N2CCN([C@@H]3CCC[C@H]3O)CC2)c1	84364146	AWSMWFULVFWJMK-HUUCEWRRSA-N	317.389	0.457	0	40	DCAB	
Cn1cccc1C(=O)NC(=O)CSc1nnnn1C1CC1	8313808	URDIGNUDDWCUTB-UHFFFAOYSA-N	306.351	0.395	0	40	DCAB	
NC(=O)[C@@H](CNC(=O)c1cnccn1)Cc1ccc(F)cc1	71826894	IQVHFJVVGFHFPA-LLVKDONJSA-N	302.309	0.690	0	40	DCAB	
Cc1nnc2n1CCN(C(=O)c1cnn(-c3ccccc3)n1)C2	69511434	GHBSIFZRBXJCSE-UHFFFAOYSA-N	309.333	0.823	0	40	DCAB	
NC(=O)[C@@H]1COCCN1C(=O)COc1ccc(F)cc1F	91785695	SOCJKNFRJQYQOU-JTQLQIEISA-N	300.261	0.056	0	40	DCAB	
CN(Cc1cccs1)C(=O)CN[C@H]1CCc2ncnn2C1	69879805	RISRROKWHOBLLR-NSHDSACASA-N	305.407	0.903	0	40	DCAB	
C[C@@H]1CN([C@@H]2CCN(c3ccccc3F)C2=O)C[C@@H](C(N)=O)O1	83996125	JOZMFILUDJVIFV-HONMWMINSA-N	321.352	0.506	0	40	DCAB	
Cn1ccc(NC(=O)[C@@H]2COCC(=O)N2Cc2ccccc2)n1	89756676	RJZQVEDKZBPMEI-ZDUSSCGKSA-N	314.345	0.786	0	40	DCAB	
CCCc1n[nH]c([C@H]2CN(C(=O)c3csnn3)CCO2)n1	76046020	TVMQTJZVOBIIOB-SECBINFHSA-N	308.367	0.822	0	40	DCAB	
O=C1Nc2ccc(S(=O)(=O)N3CCSCC3)cc2C1=O	65748841	UYTDODWBVJYAQH-UHFFFAOYSA-N	312.372	0.559	0	40	DCAB	in-vitro
COCCN[C@@H]1[C@@H](O)[C@H](NCC2CCCCC2)[C@H]2CO[C@@H]1O2	20463791	DSVFOYYJEUJJAS-DGXTUMSLSA-N	314.426	0.246	0	40	DCAB	biogenic,in-vitro
Cc1cc(=O)[nH]c([C@@H]2CCCN(C(=O)c3ccn(C)n3)C2)n1	72351256	UNBVAZJNFMVRFJ-LLVKDONJSA-N	301.350	0.832	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)NCc1c(F)cccc1F	36708413	UXNSVVTYZZRIJP-UHFFFAOYSA-N	309.272	0.509	0	40	DCAB	
COc1c2n(cc(C(=O)O)c1=O)C[C@H]1O[C@@H]3CC[C@@H](C3)N1C2=O	218820253	GARGTTZRFPGJSI-QXFUBDJGSA-N	320.301	0.288	0	40	DCAB	
Cc1cc(C)n(CCCNC(=O)CNC(=O)c2ccnn2C)n1	226746237	ZFGOYGLIAMLCSZ-UHFFFAOYSA-N	318.381	0.170	0	40	DCAB	
Cn1nnc2c1CCN(S(C)(=O)=O)[C@@H]2COCC1CC1	96100110	AZCLANSEATVQSH-LLVKDONJSA-N	300.384	0.101	0	40	DCAB	
O=C(O)COc1cc(OCC(=O)O)cc(OCC(=O)O)c1	95830596	OMPLWOKOQNOVCD-UHFFFAOYSA-N	300.219	0.077	0	40	DCAB	
CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3ccno3)C[C@@H]2N1C(C)C	96182661	XGIPXFVRJWDISS-UTUOFQBUSA-N	306.366	0.344	0	40	DCAB	
Cn1ccnc1CN1CCC[C@@]2(CCCN2S(C)(=O)=O)C1	96215111	UWJBZLBEJLMSQV-CQSZACIVSA-N	312.439	0.810	0	40	DCAB	
CCS(=O)(=O)C[C@@]1(c2cccc(F)c2)OC[C@H](CO)O1	96531854	VLAZFRJGPWTNCG-QWHCGFSZSA-N	304.339	0.821	0	40	DCAB	
CCn1nc(C)c(S(=O)(=O)CCN2CCNCC2)c1C	96524241	DZCRFTXXWWLMRD-UHFFFAOYSA-N	300.428	0.199	0	40	DCAB	
CC(C)(CNC1CCN(CC(F)F)CC1)NS(C)(=O)=O	96492727	YLGPLLNPGDLTCL-UHFFFAOYSA-N	313.414	0.633	0	40	DCAB	
O=C(O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCC[C@H]1C(=O)O	247396168	MIUMMNSWCYUYCA-MXWKQRLJSA-N	309.322	0.413	0	40	DCAB	
Cn1nccc1C(=O)N1CCO[C@H](CCc2cc(O)ncn2)C1	257344653	ZYEGWZDYGUOHKG-GFCCVEGCSA-N	317.349	0.390	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CN(Cc2ccc(F)cc2Cl)C[C@H]1O	257304026	SJUJJCQIWLYGJY-VXGBXAGGSA-N	322.789	0.573	0	40	DCAB	
CN(C)c1cc(C[C@@H]2CNCCN(C3CCOCC3)C2)ncn1	257237686	HHPYKIRQVYDMIV-CQSZACIVSA-N	319.453	0.786	0	40	DCAB	
Cc1cc(=O)oc(C)c1C(=O)OCc1nc(N)nc(N(C)C)n1	26017270	QOYKMQQNDOLXNH-UHFFFAOYSA-N	319.321	0.447	0	40	DCAB	
CN(C)C[C@@]1(O)CCN(C(=O)C2=Cc3ccccc3OC2)C1	257316033	VDVSABVBIWIFCY-KRWDZBQOSA-N	302.374	0.987	0	40	DCAB	
CN1C(=O)c2cccn2[C@@H]2CN(C(=O)Cc3ccn(C)n3)C[C@@H]21	585109858	BEQVEJQEKRMXSM-UONOGXRCSA-N	313.361	0.302	0	40	DCAB	
C[C@@H](CNS(=O)(=O)c1cc(F)ccc1F)N1CCOCC1	46303457	NMGTXZMCDUNUKK-JTQLQIEISA-N	320.361	0.964	0	40	DCAB	
COC(=O)CN1C(=O)N/C(=C/c2ccc(C(=O)OC)cc2)C1=O	5006498	HXFAYPCNMDOVLH-YRNVUSSQSA-N	318.285	0.539	0	40	DCAB	
COC[C@@H](C)NS(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H](C)O2	12187766	XGNBAXUDEADLSG-RKDXNWHRSA-N	314.363	0.719	0	40	DCAB	
CCn1c(=O)oc2cc(S(=O)(=O)N[C@H](C)COC)ccc21	19936866	RRYVDZKFQRNZJX-SECBINFHSA-N	314.363	0.928	0	40	DCAB	
C[C@H]1C[C@@H]1C(=O)N1CC(CS(=O)(=O)NCc2ccccn2)C1	521398242	FZKIKLCNDMHYOL-FZMZJTMJSA-N	323.418	0.615	0	40	DCAB	
O=C1NCCC[C@@H]1N1CC(Cn2cc(Br)cn2)C1	1889057374	XCQFHDHPJCCNEY-NSHDSACASA-N	313.199	0.856	0	40	DCAB	
CN1CCCC[C@]2(CN(C(=O)c3nccn3C)CCO2)C1=O	2037984734	LXEIGQNLMCHKGM-HNNXBMFYSA-N	306.366	0.274	0	40	DCAB	
CC(=O)NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21	9821980	XVYNEWDFAKOJPQ-UHFFFAOYSA-N	311.345	0.777	0	40	DCAB	
O=C(NCCCn1cccn1)[C@H]1CC(=O)N(CC(F)(F)F)C1	40508931	LFHOYWKEHGGEMJ-JTQLQIEISA-N	318.299	0.800	0	40	DCAB	
CNS(=O)(=O)c1cccc(C(=O)NCCc2cccnc2)c1	32348214	OJRJNCRJKBGPCN-UHFFFAOYSA-N	319.386	0.962	0	40	DCAB	
CC(=O)N1CCCc2cc(S(=O)(=O)NCC(=O)O)ccc21	32917928	OSSROUCQLONOPY-UHFFFAOYSA-N	312.347	0.349	0	40	DCAB	
COc1nc2cc(C)c(C)cc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4830585	ZJSVSEMLJNMOBM-RFQIPJPRSA-N	308.334	0.273	0	40	DCAB	
COc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1	4985296	ODDKCUVJBKRLOK-UHFFFAOYSA-N	300.318	0.645	0	40	DCAB	
O=C(/C=C/c1ccc2c(c1)OCO2)OCC(=O)N1CCOCC1	5732453	CXJCCPNVIZWCDT-DUXPYHPUSA-N	319.313	0.831	0	40	DCAB	
Cn1c(=O)c2c(O)c(Cc3ccccc3)c(=O)[nH]c2n(C)c1=O	8855198	YXRFQBNSGRSULK-UHFFFAOYSA-N	313.313	0.222	0	40	DCAB	
O=C1CCCc2cc(S(=O)(=O)N3CCOCC3)ccc2N1	9096174	ZBLNNJBATGFZTL-UHFFFAOYSA-N	310.375	0.982	0	40	DCAB	
CCOC(=O)CCNC(=O)NCc1nnnn1-c1ccccc1	9615637	LCUYQQQWWLYXIH-UHFFFAOYSA-N	318.337	0.415	0	40	DCAB	
COc1ccc(COC[C@H](O)CN2CCN(C(C)=O)CC2)cc1	23466399	AZPUQEPXIQKQAN-MRXNPFEDSA-N	322.405	0.737	0	40	DCAB	
NC(=O)CN1CCc2cc(S(=O)(=O)N3CCCCC3)ccc21	24509778	UQJOIODKIARNOL-UHFFFAOYSA-N	323.418	0.709	0	40	DCAB	
Cn1cnc2c1c(=O)n(CCCN1CCCCC1)c(=O)n2C	40473137	YNSWRAJKUJONCO-UHFFFAOYSA-N	305.382	0.310	0	40	DCAB	
CN1CCN(C[C@H](O)COCCOc2ccc(F)cc2)CC1	41690239	IKOKFYGNTCNMTL-HNNXBMFYSA-N	312.385	0.829	0	40	DCAB	
O=C1NC(=O)[C@@H](CC(=O)N2CCC[C@@H]2Cc2ccccc2)N1	42910391	HBCJXRJZIZWSLD-CHWSQXEVSA-N	301.346	0.818	0	40	DCAB	
CN1CCN(C(=O)[C@@H]2CC(=O)N(C)C2)[C@@H](c2ccccc2)C1	46166511	AVDISBZDQFBSTB-HUUCEWRRSA-N	301.390	0.980	0	40	DCAB	
Cn1ccc(CN2CCCC[C@@H]2CNS(C)(=O)=O)cc1=O	51734930	RPOAGNZAPDOSQR-CYBMUJFWSA-N	313.423	0.289	0	40	DCAB	
CN(CC(=O)NCC(F)(F)F)c1ncnc2c1cnn2C	52314010	HNQJXYFIYOXPLE-UHFFFAOYSA-N	302.260	0.478	0	40	DCAB	
COC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H](NC(C)=O)C1	58379833	BQPDNQKODHZRLM-STQMWFEESA-N	313.398	0.884	0	40	DCAB	
CCOC(=O)C1=C(CN2C[C@H](C)OC[C@@H]2C)NC(=O)N[C@H]1C	58381957	GMQLJFHVJCXQHU-DCAQKATOSA-N	311.382	0.614	0	40	DCAB	
CNC(=O)CCNC(=O)CCN1C(=O)[C@H](C)Oc2ccccc21	58407014	MRPKFASOQXLOKS-NSHDSACASA-N	319.361	0.443	0	40	DCAB	
Nc1nccnc1C(=O)NCc1ccccc1N1CCOCC1	65490821	SRJWYOMVPUZHNJ-UHFFFAOYSA-N	313.361	0.825	0	40	DCAB	
C[C@@H]1CN(CCCS(C)(=O)=O)CCN1Cc1nccn1C	69442865	GRHBPVZMAWRCDE-CYBMUJFWSA-N	314.455	0.361	0	40	DCAB	
CCc1nnc2n1CCN(C(=O)CN1CCCCCC1=O)C2	69652093	IFQTXZMBKPJZEI-UHFFFAOYSA-N	305.382	0.585	0	40	DCAB	
C[C@H](NC[C@H]1CCCN1c1cccnn1)C(=O)N1CCOCC1	72276707	BFAXVJPOEWNTIH-UONOGXRCSA-N	319.409	0.282	0	40	DCAB	
CCN1CCN(C[C@H](C)CNC(=O)N2CCO[C@@H](C)C2)CC1	74659041	DWMCVOVIDGSMER-CABCVRRESA-N	312.458	0.690	0	40	DCAB	
C[C@H]1CN(C(=O)CN(C)Cc2nnc(C3CC3)n2C)C[C@@H](C)O1	75008811	CBEHLTPSXZWENY-TXEJJXNPSA-N	321.425	0.760	0	40	DCAB	
CC(=O)Nc1ccc(S(=O)(=O)NCCCn2cncn2)cc1	78745955	NKFKPQGORPUNRG-UHFFFAOYSA-N	323.378	0.605	0	40	DCAB	
Fc1cccnc1N1CCN(c2ccc3nnnn3n2)CC1	90144576	WJCMINPFKWSSLG-UHFFFAOYSA-N	300.301	0.380	0	40	DCAB	
COc1c(CN2CCN(c3cnn(C)c3)C(=O)C2)c(C)nn1C	93530527	ZVIZRPGRTIBCIP-UHFFFAOYSA-N	318.381	0.319	0	40	DCAB	
CC(C)N1CCN(Cc2nc(CS(C)(=O)=O)no2)CC1	95962558	KXVYAPJQSOAXOT-UHFFFAOYSA-N	302.400	0.140	0	40	DCAB	
CN(C)C(=O)[C@@H]1CCC2(CCN(S(=O)(=O)C3CC3)CC2)O1	96061156	PGOXXJPDNCRMST-LBPRGKRZSA-N	316.423	0.580	0	40	DCAB	
CS(=O)(=O)NC[C@H]1Cn2cc(-c3ccccc3)nc2CO1	96112865	BGMBCACDECDGNB-LBPRGKRZSA-N	307.375	0.998	0	40	DCAB	biogenic,in-vitro
Cn1ccc(C(=O)N2C[C@@H]3COC[C@]3(COCC3CC3)C2)n1	96218106	UDOIZURFZNOZJJ-CZUORRHYSA-N	305.378	0.935	0	40	DCAB	
O=C(c1cnccn1)N1Cc2nccn2C[C@@H](Cn2cccn2)C1	97954780	IRGSKVFKVIGWIJ-CYBMUJFWSA-N	323.360	0.842	0	40	DCAB	
CNc1ccc(S(=O)(=O)N[C@@H](C)COC)cc1C(=O)O	217711955	GFRMGRDDTJDYQJ-QMMMGPOBSA-N	302.352	0.740	0	40	DCAB	
CC(C)CN1CCO[C@H](CN[C@H]2CCCS(=O)(=O)C2)C1	252486336	IQMCKIMIHKLMBS-UONOGXRCSA-N	304.456	0.510	0	40	DCAB	
O=C(NCc1nnc2c(C(F)(F)F)cccn12)c1ncn[nH]1	252488210	INMLCOZZLHJWEF-UHFFFAOYSA-N	311.227	0.796	0	40	DCAB	
Cc1nc(S(=O)(=O)N[C@@H]2CC[C@@H]3OCCO[C@@H]3C2)cn1C	253402736	OPVGGBFWESAZHN-GRYCIOLGSA-N	315.395	0.343	0	40	DCAB	
CCOc1cc(C(=O)N2CCN(c3ncccn3)CC2)ncn1	253406032	UCRRVDAUBSFNGC-UHFFFAOYSA-N	314.349	0.628	0	40	DCAB	
O=C(CN1CCN(CCO)CC1)N1CCCC[C@@H]1c1ccn[nH]1	257214429	CLYKICKFYCRQSZ-OAHLLOKOSA-N	321.425	0.073	0	40	DCAB	
O=C(Cn1cccn1)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1	257268636	MMNOUGFBMBEHOU-VXGBXAGGSA-N	314.336	0.186	0	40	DCAB	
COCCN1C(=O)CCC[C@H]2CN(C(=O)c3cc[nH]n3)CC[C@H]21	257279684	OHSQJXMIWCAHHA-GXTWGEPZSA-N	320.393	0.899	0	40	DCAB	
Cc1cc(C(=O)N2CCCNC(=O)[C@@H]2C)nn1C1CCOCC1	529134229	FKNVWOFEQJQMMA-LBPRGKRZSA-N	320.393	0.894	0	40	DCAB	
O=C1COc2cc(C(=O)NC[C@@H]3CNCCCO3)ccc2N1	566213625	YSZYINUGUJLVDI-NSHDSACASA-N	305.334	0.126	0	40	DCAB	
CC(C)c1nnc(N2C(=S)N[C@H]3CS(=O)(=O)C[C@@H]32)s1	575421048	GKVOXGDSCWBOGI-BQBZGAKWSA-N	318.449	0.522	0	40	DCAB	
O=C1N[C@H]2CS(=O)(=O)C[C@H]2N1Cc1nc2ccccc2[nH]1	575423871	SETZMCQDFLWRFE-WDEREUQCSA-N	306.347	0.254	0	40	DCAB	
CN(C)S(=O)(=O)N1CCC(CNC(=O)c2ccoc2)CC1	575616453	PZPXVUPGGCXBCK-UHFFFAOYSA-N	315.395	0.528	0	40	DCAB	
CCc1nccn1CC(=O)N1CCC[C@@](O)(CCC(=O)NC)C1	585276723	HSGJJJAYJWMPEJ-MRXNPFEDSA-N	322.409	0.325	0	40	DCAB	
CNC(=O)CC[C@]1(O)CCCN(C(=O)CCCn2cccn2)C1	585279344	YEJMYHTYOHDCRU-MRXNPFEDSA-N	322.409	0.543	0	40	DCAB	
O=C(c1ccc(N2CCOCC2)cc1)N1CC(n2nccn2)C1	888107070	WSYYJTGGVWZQNR-UHFFFAOYSA-N	313.361	0.812	0	40	DCAB	
CS(=O)(=O)NC1CC2(CCN(C(=O)c3cc[nH]c3)CC2)C1	1565544472	LPCGRQPWWUBRGA-UHFFFAOYSA-N	311.407	0.949	0	40	DCAB	
CC1(C)Cc2c(sc3c2-n2nnnc2-n2nnnc2-3)CO1	501951	PDZSVNFHKWFKTR-UHFFFAOYSA-N	302.323	0.531	0	40	DCAB	
CCCCS(=O)(=O)CCN1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O	1732787	VOYRTJCIEXLCII-BKUVIOGVSA-N	315.391	0.364	0	40	DCAB	
Nc1nc(SCC(=O)NC[C@H]2COc3ccccc3O2)n[nH]1	4957838	ZOVBEWXBUPBVRP-QMMMGPOBSA-N	321.362	0.435	0	40	DCAB	
CC1(C)O[C@H]2[C@@H](N3C(=O)c4ccccc4C3=O)[C@H](CO)O[C@@H]2O1	5119199	JGBVCIZIHVLUHU-JUFZMCDQSA-N	319.313	0.520	0	40	DCAB	
CC(=O)Nc1ccc(NC(=O)C[C@@H](NCCCO)C(=O)O)cc1	5257969	FAVRWELQSGFWNT-CYBMUJFWSA-N	323.349	0.399	0	40	DCAB	
C[C@H]1CN(C(=O)Cn2nnc3ccccc3c2=O)C[C@H](C)O1	6671926	JZUKNUXCOOFPPF-QWRGUYRKSA-N	302.334	0.427	0	40	DCAB	
O=C([C@@H]1CCS(=O)(=O)C1)N1CCN(c2ccccc2)CC1	7754756	QOOGMRFGAJZWPL-CYBMUJFWSA-N	308.403	0.770	0	40	DCAB	
COc1cc([C@@H]2CC(=O)Nc3[nH]ncc32)ccc1OCC(N)=O	15085256	JIIIEWFGOQXPAI-VIFPVBQESA-N	316.317	0.757	0	40	DCAB	
COCCn1nnnc1[C@@H](c1cccs1)N1CCC(O)CC1	19594146	GREXGJBJDSPELO-CYBMUJFWSA-N	323.422	0.927	0	40	DCAB	
C[C@H]1CN(C(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)CCO1	29902673	XKROHDLHNGWFLN-JTQLQIEISA-N	321.308	0.890	0	40	DCAB	
COc1ccc([C@@H]2NC(=O)NC3=C2C(=O)N(CCCO)C3)cc1	35590245	LHQKFNVHUUJTHQ-AWEZNQCLSA-N	317.345	0.528	0	40	DCAB	
CS(=O)(=O)c1ccc(NCCCO)c(S(C)(=O)=O)c1	40477500	AWFRSVMHHPRQBV-UHFFFAOYSA-N	307.393	0.288	0	40	DCAB	
O=C(NC[C@H]([C@@H]1CCOC1)N1CCOCC1)c1ccncc1	44911465	MFGWDIFEUZZWRK-HUUCEWRRSA-N	305.378	0.549	0	40	DCAB	
C[C@@H](NC(=O)NCCCNS(C)(=O)=O)c1ccncc1	47903383	OEGALLQVRZTHQY-SNVBAGLBSA-N	300.384	0.381	0	40	DCAB	
CCCCN1C(=O)C(=O)N(CC(=O)NCc2ccco2)C1=O	48278832	GMINKSLDFVYNOV-UHFFFAOYSA-N	307.306	0.487	0	40	DCAB	
Cn1cc(CNCCNS(C)(=O)=O)c(-c2cccnc2)n1	51188292	PIFWMFVZRSURCF-UHFFFAOYSA-N	309.395	0.121	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc2c(c1)OCCCO2	58263370	JPOQABSKFOFKHR-LLVKDONJSA-N	311.359	0.765	0	40	DCAB	
CCN1CCO[C@H](CN2CCC[C@@H]2C(=O)NCC(F)(F)F)C1	58342978	QCCPKTMJYDMQIR-NWDGAFQWSA-N	323.359	0.850	0	40	DCAB	
C[C@H](CNC(=O)CN1CCc2sccc2C1)N1CCOCC1	58796041	IXWIWMWXIXZSFO-CYBMUJFWSA-N	323.462	0.943	0	40	DCAB	
CCOC(=O)N1CCN(C[C@@H](O)COC[C@@H]2CCCO2)CC1	68049038	ZBWAHTPERBCCLL-KGLIPLIRSA-N	316.398	0.317	0	40	DCAB	
Cc1cc(C)cc(C(=O)NCC(=O)N2CCS(=O)CC2)c1	69369246	JFRVKSRTRWDJTG-UHFFFAOYSA-N	308.403	0.624	0	40	DCAB	
O=C(CN1CCO[C@H](Cn2cccn2)C1)NC(C1CC1)C1CC1	69392517	QYSKVVIPRFUHNO-HNNXBMFYSA-N	318.421	0.889	0	40	DCAB	
Cc1ncncc1C(=O)N1CCN(C[C@@H](O)C(C)(C)C)CC1	69771873	QPZFETWLPDYHFM-CQSZACIVSA-N	306.410	0.950	0	40	DCAB	
COc1cc(Cc2c[n+]([O-])c(N)nc2N)cc(OC)c1OC	71621469	FOPGIVDHWKZJDQ-UHFFFAOYSA-N	306.322	0.496	0	40	DCAB	
CC(C)N(Cc1cnn(C)c1)Cc1cc(=O)n(C)c(=O)n1C	71818448	RIBUCSWQMKSGKB-UHFFFAOYSA-N	305.382	0.228	0	40	DCAB	
CC[C@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1cn(C)c(C)n1	72300164	CXUCGLVXHWXCAB-QWHCGFSZSA-N	312.439	0.976	0	40	DCAB	
O=C(O[C@@H]1CCS(=O)(=O)C1)c1cnn(-c2ccccc2)n1	73189719	HIBLSYTZBOYDGG-LLVKDONJSA-N	307.331	0.611	0	40	DCAB	
Cc1nn(CC(C)C)c(C)c1CC(=O)N1CCN(CCO)CC1	78762575	KWFZHFXDTPTXCE-UHFFFAOYSA-N	322.453	0.835	0	40	DCAB	
CN(Cc1ccc(F)cc1F)C(=O)Cn1nc(O)ccc1=O	89356210	OQJVWSVOJUHBRC-UHFFFAOYSA-N	309.272	0.886	0	40	DCAB	
CC(C)(C)OC(=O)N1CCC(CN2CCNC(=O)C2=O)CC1	96032933	KOSJGDCILUUSDU-UHFFFAOYSA-N	311.382	0.592	0	40	DCAB	
O=C([C@H]1COC[C@H]2CN(Cc3ccncc3)C[C@H]21)N1CCCO1	96040804	JYOQALFTEXWDQS-OAGGEKHMSA-N	317.389	0.940	0	40	DCAB	
CCOCC(=O)N1CCCn2nnc(CN3CCCC3=O)c2C1	96084696	KOAJUMWUZRCLEN-UHFFFAOYSA-N	321.381	0.169	0	40	DCAB	
CCN1CCn2c(C)cnc2C12CCN(C(=O)COC)CC2	96145019	UKYMXKQFFILBGP-UHFFFAOYSA-N	306.410	0.991	0	40	DCAB	
COCCCNC(=O)c1ccc2c(=O)n(C)c(S)nc2c1	102175052	HUYIKDUDZQEWOE-UHFFFAOYSA-N	307.375	0.989	0	40	DCAB	
C[C@@H]1CN([C@H](C)CNS(=O)(=O)c2cnn(C)c2)C[C@@H](C)O1	106074453	VQYMSFNJGAHFNG-IJLUTSLNSA-N	316.427	0.196	0	40	DCAB	
Cc1noc(C)c1CC(=O)NC[C@@H](O)Cn1ccccc1=O	206889731	XYTQPGUFUPINFI-GFCCVEGCSA-N	305.334	0.173	0	40	DCAB	
CCOC[C@H](O)CN1CCC(S(=O)(=O)N2CCCC2)CC1	330390969	ZNSZGPNYTNNLGP-CYBMUJFWSA-N	320.455	0.274	0	40	DCAB	
COC[C@@H](NS(=O)(=O)c1ccc(C)c(N(C)C)c1)C(=O)O	548544873	KGWGGWDBHIYKNP-LLVKDONJSA-N	316.379	0.439	0	40	DCAB	
Cc1ccc(NC(=S)N(C)[C@@H]2CS(=O)(=O)C[C@@H]2O)cc1	575421249	NXYQBFFVSYJLPS-NEPJUHHUSA-N	314.432	0.782	0	40	DCAB	
O=S1(=O)C[C@H](O)[C@@H](NCCNCc2cccc(Cl)c2)C1	575421409	QKOUQXKPYZDAAX-STQMWFEESA-N	318.826	0.177	0	40	DCAB	
O=C(OCc1ccccn1)N1CC(CN2C(=O)COC2=O)C1	575616717	OAXJHDXSZSPYFF-UHFFFAOYSA-N	305.290	0.629	0	40	DCAB	
CCCc1nnc(NC(=O)N[C@H]2CCc3c(nnn3C)C2)s1	585090814	NBWCGLOGZKNNDB-QMMMGPOBSA-N	321.410	1.298	0	40	DCAB	
O=C(Cc1ccccc1)N1CC[C@](O)(CNC2CC2)[C@@H](O)C1	585289107	DVBKEKDXEWNINT-RDJZCZTQSA-N	304.390	0.305	0	40	DCAB	
CCOc1ccc(CN2CCN(C)C[C@H](C(N)=O)C2)cc1CO	1848355539	UOJMZYUUWQYODD-HNNXBMFYSA-N	321.421	0.427	0	40	DCAB	
COc1cnc(N2CCC[C@@H](NS(=O)(=O)C3CC3)C2)nc1	1889110021	ZLGJSKNQAMTIQN-SNVBAGLBSA-N	312.395	0.536	0	40	DCAB	
CCn1ccc(C(=O)N2CC[C@]3(COCC(=O)N(C)C3)C2)n1	2037984756	MNPXAGOTBAXAPV-OAHLLOKOSA-N	306.366	0.224	0	40	DCAB	
Cn1c(N2CC(N3C[C@@H]4CCC[C@H]4C3)C2)cc(=O)n(C)c1=O	2298032369	TUXHGSFDMGTIHH-RYUDHWBXSA-N	304.394	0.005	0	40	DCAB	
C[C@H](Sc1nnc(-c2ccncc2)n1C)C(=O)NC(N)=O	2628541	FIXOBMFZMYOWTK-ZETCQYMHSA-N	306.351	0.553	0	40	DCAB	
NC(=O)NC(=O)COC(=O)c1cccc(Br)c1	3377416	HVLNOBADOGRWEC-UHFFFAOYSA-N	301.096	0.801	0	40	DCAB	
O=C(CSc1nc(O)c2c[nH]nc2n1)NC[C@H]1CCCO1	4249672	JSUSWHCNPHNTQC-SSDOTTSWSA-N	309.351	0.446	0	40	DCAB	
COCC(=O)OCC(=O)Nc1sc2c(c1C(N)=O)CCC2	4806305	RQRBZYIEKWWXMM-UHFFFAOYSA-N	312.347	0.464	0	40	DCAB	
O=C(CNC1CC1)NCC(=O)Nc1ccc(F)c(F)c1F	8339530	CNVBNAUXDLIQEP-UHFFFAOYSA-N	301.268	0.911	0	40	DCAB	
CC(C)N(CC(N)=O)CC(=O)N1CC(=O)Nc2ccccc21	8532729	OMGNVWQAVPBLTF-UHFFFAOYSA-N	304.350	0.167	0	40	DCAB	
C[C@@]1(NS(=O)(=O)c2cccc(F)c2)CCS(=O)(=O)C1	9548710	QYNMBYDJMLOSNS-LLVKDONJSA-N	307.368	0.681	0	40	DCAB	
CS(=O)(=O)c1ccc(-c2nnc(SCC(N)=O)o2)cc1	9764095	JVCMZALZRXOWIC-UHFFFAOYSA-N	313.360	0.718	0	40	DCAB	
COCC(=O)NCCn1nc(-c2cc(C)oc2C)ccc1=O	12232781	FRTYIALBRFZTBS-UHFFFAOYSA-N	305.334	0.883	0	40	DCAB	
CC(=O)N[C@H](C)C(=O)NCCNC(=O)c1ccc(Cl)cc1	12925614	DYVHDXVGQSCRJU-SECBINFHSA-N	311.769	0.711	0	40	DCAB	
Cc1nn(C)cc1CNC(=O)C(=O)Nc1cccc2nonc12	13728015	AUUOCKGJILRHOK-UHFFFAOYSA-N	314.305	0.520	0	40	DCAB	
C[C@H]1CN(CC(=O)NC(=O)Nc2ccc3c(c2)OCO3)CCO1	25837564	OUSCTMWKKDOGBA-JTQLQIEISA-N	321.333	0.784	0	40	DCAB	
CN(Cc1ccc2c(c1)OCO2)Cc1nc(N)nc(N(C)C)n1	27364752	AQHGZNBBLVPQSN-UHFFFAOYSA-N	316.365	0.881	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CCCC[C@H]2C(N)=O)cc1F	30333034	AOVARUVDMGNDQP-NSHDSACASA-N	316.354	0.863	0	40	DCAB	
C[C@@H]1CN(S(=O)(=O)CCNC(=O)C2CCCC2)C[C@@H](C)O1	32914983	HVSUHQJQXRLIIG-VXGBXAGGSA-N	318.439	0.732	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)CCNC(=O)[C@@H]2C[C@@H]2C)C[C@@H](C)O1	41403828	YFALIFYLIJQUGZ-NNYUYHANSA-N	304.412	0.198	0	40	DCAB	
Cc1ccc([C@H](C)NC(=O)NCCCNS(C)(=O)=O)o1	48061200	RLNLIDDNVXGYOZ-JTQLQIEISA-N	303.384	0.888	0	40	DCAB	
NC(=O)[C@H]1CCCN(S(=O)(=O)N2CCc3ccccc3C2)C1	48237815	HYBDVBMYMBKPQA-AWEZNQCLSA-N	323.418	0.487	0	40	DCAB	
CC(C)NC(=O)c1cc(OCC(=O)N2CCCCC2)n(C)n1	57355344	ZDRXSRXTSGJBQV-UHFFFAOYSA-N	308.382	0.950	0	40	DCAB	
CCOC(=O)[C@H](C)N1CCN(c2ncnc3c2cnn3C)CC1	58439887	SFVFFUWOKZCHCO-NSHDSACASA-N	318.381	0.437	0	40	DCAB	
CC(C)[C@H](CNC(=O)N[C@@H](C)Cn1ccnc1)N1CCOCC1	65399559	RCNJRXSCGTYODO-GJZGRUSLSA-N	323.441	0.928	0	40	DCAB	
CCN(CC)C(=O)N1CCN(CCCNS(C)(=O)=O)CC1	65539424	OOMYZHNZFCFZAO-UHFFFAOYSA-N	320.459	0.005	0	40	DCAB	
CCCn1nnnc1CN1CCc2ncnc(OCC)c2C1	65595896	VOGAYSGHXBAAOF-UHFFFAOYSA-N	303.370	0.830	0	40	DCAB	
C[C@H](C(N)=O)N1CCC(C(=O)NCCc2cccs2)CC1	68827790	DGWLDYBSIXCBDQ-LLVKDONJSA-N	309.435	0.993	0	40	DCAB	
Cc1cc(C)n(C[C@@H]2CN(C[C@H](O)Cn3cccn3)CCO2)n1	69368930	QLYQXQGVVKPKLK-HOTGVXAUSA-N	319.409	0.458	0	40	DCAB	
O=C(Cc1ccccn1)N1CCN(C(=O)C[C@H]2CCCO2)CC1	71799491	IWMGMORVLWSCLZ-OAHLLOKOSA-N	317.389	0.864	0	40	DCAB	
O=C1NC(=O)[C@@H](CC(=O)N2CCN(CC3CCCCC3)CC2)N1	71837420	MJKLLNYWVYXZKV-CYBMUJFWSA-N	322.409	0.309	0	40	DCAB	
CC[C@H]1CN(Cc2nnc(C3CC3)n2C)CCN1C[C@@H](C)O	71864702	MQHLPVFJGXJCBB-OCCSQVGLSA-N	307.442	0.970	0	40	DCAB	
Cc1nc2n(n1)C[C@@H](NCC(=O)N(C)Cc1ccco1)CC2	72268029	KECRCEWAGRGHBJ-LBPRGKRZSA-N	303.366	0.743	0	40	DCAB	
C[C@@H](Nc1nccn2nnnc12)c1cccc(S(N)(=O)=O)c1	72311014	MRNQKNDHZVLUFJ-MRVPVSSYSA-N	319.350	0.340	0	40	DCAB	
O=C(O)CN1CC[C@@]2(CCC1=O)NC(=O)c1cccnc1N2	72326472	YUQXSECSLHJUGF-CQSZACIVSA-N	304.306	0.030	0	40	DCAB	
CC(C)c1n[nH]c([C@H]2CN(C(=O)CCn3cncn3)CCO2)n1	78889450	PXRBKFRGLKYBBR-LLVKDONJSA-N	319.369	0.510	0	40	DCAB	
COCCNC(=O)CCCNS(=O)(=O)c1ccc(C)cc1	95116901	PJYSTDKCXXSORZ-UHFFFAOYSA-N	314.407	0.816	0	40	DCAB	
COC(=O)c1ccccc1CC(=O)N1CCC[C@@H](C(N)=O)C1	95456763	QTHVPMNRRLDALC-GFCCVEGCSA-N	304.346	0.740	0	40	DCAB	
CC(=O)N[C@H](C(=O)N1CCC[C@@H](NC(C)=O)C1)C1CCCC1	95950673	RFKGJKZQBKGIHU-CABCVRRESA-N	309.410	0.808	0	40	DCAB	
Cc1ccc(O[C@H]2CCCN(C(=O)N3CCNC3=O)C2)nn1	225466151	XRFFSRJYZOTXFH-NSHDSACASA-N	305.338	0.773	0	40	DCAB	
COCC[C@H](CO)NC(=O)NC[C@@H]1N(C)CCCC1(C)C	225585035	YFQDUVWOVLNMGY-OLZOCXBDSA-N	301.431	0.803	0	40	DCAB	
O=C(C[C@H]1CN(C2CCOCC2)Cc2ccnn21)N1CCCO1	247880037	VJHBAZCHYGAFET-HNNXBMFYSA-N	320.393	0.973	0	40	DCAB	
CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@]1(CO)C(=O)O	252516334	SCFNXIJUTVXRIW-UMNHJUIQSA-N	304.751	0.914	0	40	DCAB	
CNC(=O)c1cnn2c([C@H]3CCN(c4ccncn4)C3)ccnc12	257232351	GKNBLPLIZUSXIP-NSHDSACASA-N	323.360	0.873	0	40	DCAB	
Cc1cncc([C@@H]2CCCN2S(=O)(=O)N2CCOCC2)n1	257256023	KJTUGRHTPCJAMC-ZDUSSCGKSA-N	312.395	0.499	0	40	DCAB	
Cc1nc(C(F)(F)F)ccc1C(=O)N1CCNC[C@@H]1C(N)=O	257294302	QTLWYMZZXOFMNW-SECBINFHSA-N	316.283	0.308	0	40	DCAB	
Cc1cc(CC[C@@H]2CN(C(=O)c3cc[nH]n3)CCO2)ncn1	257333659	YCMOGFJQDWWOBZ-CYBMUJFWSA-N	301.350	0.982	0	40	DCAB	
CCNC(=O)c1cc(S(=O)(=O)NCCCO)ccc1C	408610048	URIDMITYRLJIOK-UHFFFAOYSA-N	300.380	0.405	0	40	DCAB	
CNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccco1	408709752	WPIVFVYNCOCGFQ-UHFFFAOYSA-N	301.302	0.894	0	40	DCAB	
COc1c[nH]c(C(=O)NC[C@@H]2COc3ccccc3O2)cc1=O	524733653	AEHLYUWXSZHTGY-SNVBAGLBSA-N	316.313	0.953	0	40	DCAB	
CCCCc1ncc(CN2CCOC[C@@](O)(CC(=O)NC)C2)[nH]1	585279424	LYMSGMHDMNQVHS-MRXNPFEDSA-N	324.425	0.452	0	40	DCAB	
O=C(OCc1ccccc1)N1CC[C@@H]2NCCS(=O)(=O)[C@H]2C1	585670831	QEGFXBBLBIHMGP-KBPBESRZSA-N	324.402	0.784	0	40	DCAB	
CO[C@H]1[C@H](CNC(=O)c2noc3c2CCCC3)COC[C@H]1OC	643585685	ZCRFZTJOYGPFIR-YVLXSGLVSA-N	324.377	0.960	0	40	DCAB	
CC(C)N(C)CC(=O)N1CCc2nc(C(N)=O)sc2CC1	1565554367	PNNHCCATVPHMQM-UHFFFAOYSA-N	310.423	0.509	0	40	DCAB	
CN(Cc1noc(C2CC2)n1)[C@H]1CCN([C@@H]2CCOC2=O)C1	95402319	RWRYHVFMNGPZLZ-NWDGAFQWSA-N	306.366	0.769	0	40	DCAB	
CC(C)[C@@H](CNC(=O)C1=NN(C)C(=O)CC1)N1CCOCC1	42029027	SXQVNVNVBVVECN-CYBMUJFWSA-N	310.398	0.068	0	40	DCAB	
NC(=O)[C@@]1(CCC(=O)NCc2ccccc2)CCC(=O)NC1	1424730	ZBUIRBMLSAQOHA-INIZCTEOSA-N	303.362	0.465	0	40	DCAB	
Cc1nn(C)c(C)c1OCC(=O)NCC1(C(N)=O)CCCC1	79101827	DSZTWHBKMYNWRG-UHFFFAOYSA-N	308.382	0.578	0	40	DCAB	
Cc1cn([C@H](NC=O)C(Cl)(Cl)Cl)c(=O)[nH]c1=O	967458	PBWUKOLXZFWBLL-LURJTMIESA-N	300.529	0.460	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)N(C[C@@H]1CCOC1)C1CC1	42871934	IYZRXVKEUJIHSP-WDEREUQCSA-N	302.396	0.384	0	40	DCAB	
CCOC(=O)c1ccc(NC2CCN(CC(N)=O)CC2)nc1	43534032	JDOVJFDRISGSPY-UHFFFAOYSA-N	306.366	0.620	0	40	DCAB	
Cc1nn(-c2ccccc2)nc1C(=O)N1CCC(C(N)=O)CC1	26535121	IODRBDOQEROCIT-UHFFFAOYSA-N	313.361	0.913	0	40	DCAB	
C[C@H](OCC1CC1)C(=O)N1CCC(N(C)S(C)(=O)=O)CC1	58306463	UXCIYOCLCNZHRD-NSHDSACASA-N	318.439	0.684	0	40	DCAB	
CCCS(=O)(=O)N[C@H]1CCN(C(=O)Nc2cc(C)on2)C1	58316031	CFRBANAWCTVKKK-JTQLQIEISA-N	316.383	0.919	0	40	DCAB	
O=c1[nH]nc2n(c1=O)C[C@@]1(CCN(Cc3ccsc3)C1)OC2	306131362	KCLSNSLXZSQNOV-AWEZNQCLSA-N	320.374	0.168	0	40	DCAB	
Cc1csc([C@@H]2CN(CCCNS(C)(=O)=O)CCO2)n1	65463056	IAIIJSBHCBCNLD-NSHDSACASA-N	319.452	0.764	0	40	DCAB	
CC(C)[C@@H](C(=O)N1CCOCC1)n1nnc2ccccc2c1=O	5302983	MDWPOSRGXOMAJQ-AWEZNQCLSA-N	316.361	0.847	0	40	DCAB	
O=C(Cn1nnnc1-c1ccc(Cl)cc1)N1CCOCC1	8297405	ISUBBPISXVWSEF-UHFFFAOYSA-N	307.741	0.852	0	40	DCAB	
COc1cc(CNC(=O)c2cccnc2)ccc1OCC(N)=O	71814857	XBYMVVKGQXOEIJ-UHFFFAOYSA-N	315.329	0.884	0	40	DCAB	
O=C(CCn1cncn1)N1CCN(C(=O)c2ccoc2)CC1	25238987	CDVPKVQJWKOFJV-UHFFFAOYSA-N	303.322	0.246	0	40	DCAB	
C[C@]12CSCC(=O)N1[C@@H](C(=O)N1CCOCC1)CS2	71815222	XZVYAIPKCJFSKM-SKDRFNHKSA-N	302.421	0.252	0	40	DCAB	
COC(=O)c1ccc(C(=O)OCCNS(C)(=O)=O)s1	69874333	KEBLRURKUPEYHE-UHFFFAOYSA-N	307.349	0.241	0	40	DCAB	
C[C@@H]1OCC[C@]12CN(C(=O)NCCc1ncn(C)n1)C[C@@H](C)O2	556103106	ISZFZAFVODRZDB-XUJVJEKNSA-N	323.397	0.336	0	40	DCAB	
Cn1nccc1[C@@H]1[C@@H](C(=O)N2CC(O)C2)CCC(=O)N1C1CC1	560279630	DUKHMSGBINJOHT-WFASDCNBSA-N	318.377	0.065	0	40	DCAB	
Cn1ccnc1CNC(=O)[C@H]1CN(c2ccncc2)CCO1	72366509	IRZXFFROEQJNNM-CYBMUJFWSA-N	301.350	0.337	0	40	DCAB	
CCN(CC)Cc1c(C(=O)O)[nH]c(=O)n(CCCOC)c1=O	222654452	GXDLJDNMDRUIHB-UHFFFAOYSA-N	313.354	0.113	0	40	DCAB	
CC(=O)N1CCc2ccc(S(=O)(=O)N3CCCO3)cc2CC1	225449269	PGEOBHYJWDQCRD-UHFFFAOYSA-N	324.402	0.960	0	40	DCAB	
Cc1cc(C(=O)N(C2CC2)[C@@H]2CC(=O)NC2=O)nn1C(C)(C)C	69518207	OZUIYPGAVFHXFQ-GFCCVEGCSA-N	318.377	0.966	0	40	DCAB	
CN(C)CCNS(=O)(=O)c1cc2c(cc1Cl)OCCO2	136438804	JIZKWSMFEFWDSX-UHFFFAOYSA-N	320.798	0.951	0	40	DCAB	
COCCN1CC[C@@H]2O[C@H](C(=O)NCc3cccnc3)C[C@@H]21	96186584	CKWWHYNTFYTIDS-KKUMJFAQSA-N	305.378	0.576	0	40	DCAB	
Cn1cc(CN2C[C@H]3CN(c4cnn(C)c4)C(=O)[C@H]3C2)cn1	96245247	LQHXHCHRTGCZHB-JSGCOSHPSA-N	300.366	0.248	0	40	DCAB	
CCCS(=O)(=O)N1CCc2ncc(Cn3cncn3)n2CC1	96197011	UYCHXHFHAFHQDX-UHFFFAOYSA-N	324.410	0.121	0	40	DCAB	
CNC(=O)CN1CCC2(CCCN(c3cnccn3)C2)CC1	96217489	DMUBANVQHOFRID-UHFFFAOYSA-N	303.410	0.905	0	40	DCAB	
COCCO[C@@H]1C[C@H](CO)CN(C(=O)c2c[nH]cc(C)c2=O)C1	334103829	PIUMGEFVIHIRII-QWHCGFSZSA-N	324.377	0.169	0	40	DCAB	
O=C(CCCn1ccnc1)N1CC[C@](O)(CN2CCCC2)C1	257238108	HJQAGKLVJPZMNF-INIZCTEOSA-N	306.410	0.723	0	40	DCAB	
CN(C)C(=O)c1cnn(CC2CCN([C@@H]3COC[C@H]3O)CC2)c1	257267815	MIWZKQYULJKJBN-HUUCEWRRSA-N	322.409	0.057	0	40	DCAB	
Cc1cc(C)cc([C@H](O)CNC(=O)NCc2nnn(C)n2)c1	252492667	MRWNTSOLTPWRNT-GFCCVEGCSA-N	304.354	0.360	0	40	DCAB	
CNc1cncc([C@@H]2CCCN2C(=O)c2ccc(=O)[nH]n2)n1	257329500	XKFONYVJTGCMSK-NSHDSACASA-N	300.322	0.579	0	40	DCAB	
CC(=O)N(C)[C@@H]1CC[C@@H](C(=O)NCCn2nc(C)cc2C)[C@@H]1O	585280727	ODKSUCVTIHVRDJ-KFWWJZLASA-N	322.409	0.234	0	40	DCAB	
C[C@H]1CCC[C@@H](C)N1C(=O)CN1CCS(=O)(=O)C[C@H]1C	245339016	PYLNAPPSWBGXTA-FRRDWIJNSA-N	302.440	0.895	0	40	DCAB	
COc1ccc([C@@H]2C[C@@H]2C(=O)N2CCN(CCO)CC2)cc1	75604801	OOAJMLUNEUCJPO-HOTGVXAUSA-N	304.390	0.935	0	40	DCAB	
Cn1c(=O)[nH]c(=O)c2c1nc1scc(CN3CCCCC3)n12	15081071	IIMAWXOPYYFGKA-UHFFFAOYSA-N	319.390	0.922	0	40	DCAB	
Cc1ccc2c(CC(=O)NC[C@@H]3COC[C@@H](O)[C@H]3O)coc2c1	643585195	QZVRZGZFRUSYDN-MRRJBJDNSA-N	319.357	0.768	0	40	DCAB	
COc1ccc(CNC(=O)COC(=O)c2ccc[nH]c2=O)cc1	3228169	XOMQBJHLGHJJPF-UHFFFAOYSA-N	316.313	0.857	0	40	DCAB	
Cc1cc(N2CCO[C@H](C(=O)NC3CC3)C2)n2nc(C)cc2n1	1888854249	OVFBZTUTKJRJGB-ZDUSSCGKSA-N	315.377	0.830	0	40	DCAB	
Cc1nc(C(=O)N2CCC3(CC2)OCC(=O)N[C@H]3C)cs1	1565553093	KFKMKVMFVRVZDY-VIFPVBQESA-N	309.391	0.961	0	40	DCAB	
C[C@H](Oc1ccccc1)C(=O)N1CC(N2C(=O)[C@H]3C[C@@H]3C2=O)C1	585387458	RQKRIMYJUXCZKU-BPNCWPANSA-N	314.341	0.670	0	40	DCAB	
CN1CCCC[C@H]1CCn1cnc2c1c(=O)n(C)c(=O)n2C	40466706	VSCVNZSTVXBDLT-NSHDSACASA-N	305.382	0.308	0	40	DCAB	
COC(=O)C[C@H]1C(=O)NCCN1C(=O)c1ccccc1Cl	31649074	OQCRQSHTRHNUQW-NSHDSACASA-N	310.737	0.844	0	40	DCAB	
COc1ccc(C(=O)N[C@H](CO)c2n[nH]c(=S)n2C)cc1	4520751	NUZMHOQWCMWXFJ-SNVBAGLBSA-N	308.363	0.950	0	40	DCAB	
CN(Cc1c(C(=O)O)nnn1-c1nonc1N)C1CCCCC1	5484012	BEPALIXPHSEMKR-UHFFFAOYSA-N	321.341	0.695	0	40	DCAB	
CCNC(=O)CNC(=O)Cc1ccc(N2CCCC2=O)cc1	8094854	ZCTRMGQPFBPQMK-UHFFFAOYSA-N	303.362	0.608	0	40	DCAB	
CC(C)N1C(=O)C(=O)N(CC(=O)N(C)c2ccccc2)C1=O	8312704	JIJYXHXVPVNXMC-UHFFFAOYSA-N	303.318	0.849	0	40	DCAB	
CCc1ccc(-n2nc(CO)c(C(=O)NCCOC)n2)cc1	8613729	ZVQHTNNJQKBIFO-UHFFFAOYSA-N	304.350	0.698	0	40	DCAB	
C[C@H]1CN(C(=O)Cc2nn(C)c(=O)c3ccccc23)CCO1	11497244	LOWVEPRQCSMRGP-NSHDSACASA-N	301.346	0.723	0	40	DCAB	
Nc1cc(=O)[nH]c(SCC(=O)NCc2ccc(F)cc2)n1	15587200	YCELZDDJGCJZFN-UHFFFAOYSA-N	308.338	0.900	0	40	DCAB	
O=c1cnn2c(=O)/c(=C/c3c(F)cccc3Cl)sc2n1	16755050	JIZMVQWKFDZJOT-WTKPLQERSA-N	309.709	0.851	0	40	DCAB	
CN1CCN(c2nc(N3CCCC3)c3cnn(C)c3n2)CC1	20738571	DFBFDRZHAVAEKE-UHFFFAOYSA-N	301.398	0.715	0	40	DCAB	
Cn1cc(C(=O)NCCCN2C(=O)NC3(CCCC3)C2=O)cn1	21561749	GJJABLJQBGFCJP-UHFFFAOYSA-N	319.365	0.405	0	40	DCAB	
COC(=O)C[C@@H]1C(=O)NCCN1C(=O)CCCc1cccs1	25021147	JOIFTFFQDQUUPB-GFCCVEGCSA-N	324.402	0.961	0	40	DCAB	
COc1ncccc1C(=O)N1CCC[C@@H](NS(C)(=O)=O)C1	29200549	FJFDRSOBJZWXJL-SNVBAGLBSA-N	313.379	0.244	0	40	DCAB	
O=C(NCC(=O)N1CCCC1)[C@H]1CC(=O)N(c2ccccc2)C1	32090423	FJAVPLGFPTVKMX-ZDUSSCGKSA-N	315.373	0.778	0	40	DCAB	
NC(=O)N1CCC[C@@H](C(=O)Nc2ccc(-n3cncn3)nc2)C1	33008163	TYQNXNLNTBXOGR-SNVBAGLBSA-N	315.337	0.392	0	40	DCAB	
Cn1cnnc1CNC(=O)COc1ccc2c(c1)CCC(=O)N2	40512120	LCCBGPROMKNUAS-UHFFFAOYSA-N	315.333	0.395	0	40	DCAB	
NC(=O)N1CCC(C(=O)NCCc2cn3ccccc3n2)CC1	42660083	IZNACNXVCLHQHS-UHFFFAOYSA-N	315.377	0.784	0	40	DCAB	
O=C(NCCn1ccnc1)NC1CCN(c2ncccn2)CC1	43310858	GVZUOKKVZKPHGF-UHFFFAOYSA-N	315.381	0.641	0	40	DCAB	
C[C@@H](Cc1ccc(O)cc1)NC(=O)NCCN1CCOCC1	55083739	ZELMLWJGABSWEC-ZDUSSCGKSA-N	307.394	0.955	0	40	DCAB	
CC(C)[C@@H](C)NC(=O)C1CCN([C@H](C)C(=O)NC(N)=O)CC1	58296614	UECYOFMJUMCZHC-GHMZBOCLSA-N	312.414	0.443	0	40	DCAB	
C[C@H](NC(=O)N1CCC(NS(C)(=O)=O)CC1)[C@H]1CCCO1	65447677	YWANXNLQRGNZSN-CMPLNLGQSA-N	319.427	0.277	0	40	DCAB	
CCOC(=O)N1CCN(C[C@@H](O)CN2CCC(C)CC2)CC1	66475279	NBHCPBHURUDTAQ-HNNXBMFYSA-N	313.442	0.853	0	40	DCAB	
CN(C)C(=O)[C@@H]1CCCN1CCCNC(=O)c1ccccn1	69444374	UJQWQYNUPYKWSC-AWEZNQCLSA-N	304.394	0.754	0	40	DCAB	
CNS(=O)(=O)c1ccc(CCC(=O)NCCCOC)cc1	69526424	XCQYKKVQGQEHQO-UHFFFAOYSA-N	314.407	0.680	0	40	DCAB	
COC(=O)c1ccc(N2CCN(c3ncccn3)CC2)nn1	69532716	UASPHORKDYTWIF-UHFFFAOYSA-N	300.322	0.380	0	40	DCAB	
CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1CC(=O)Nc1nncs1	69739188	FYYCPKCXPOCQLP-NWDGAFQWSA-N	323.422	0.952	0	40	DCAB	
CC(C)[C@@H](CNS(=O)(=O)N(C)C(C)C)N1CCN(C)CC1	71850368	XYEJNIZVNHMOTN-CQSZACIVSA-N	320.503	0.433	0	40	DCAB	
Cc1cn2c(n1)CC[C@H](NC(=O)CCn1ccccc1=O)C2	72278995	LTUAYRPEMZNXHI-ZDUSSCGKSA-N	300.362	0.875	0	40	DCAB	
CN1CCC[C@@H]1C(=O)N1CCCN(Cc2nccn2C)CC1	78777050	DNJTURBQSYAVEM-CQSZACIVSA-N	305.426	0.549	0	40	DCAB	
Cc1cc(N[C@@H](CC(C)C)C(=O)NCCO)n2ncnc2n1	79099265	AJHHUDNZHWZUOF-NSHDSACASA-N	306.370	0.368	0	40	DCAB	
CC1(C)C[C@@H](NC(=O)Nc2ccc3c(c2)C(=O)NC3=O)C(=O)O1	89917869	DWWGHAAJJWNGBZ-SNVBAGLBSA-N	317.301	0.786	0	40	DCAB	
C[C@@H]1CN(C(=O)Nc2ccc3c(c2)OCO3)C[C@@H](C(N)=O)O1	95965830	RDUWMFKEYVUARV-PELKAZGASA-N	307.306	0.522	0	40	DCAB	
Cn1ccnc1C(=O)N1C[C@@H]2OCCN(C[C@@H]3CCCO3)[C@@H]2C1	96081723	DWMSTCKLNMXWBZ-MJBXVCDLSA-N	320.393	0.124	0	40	DCAB	
CS(=O)(=O)N1CC[C@]2(C[C@@H](OCCN3CCCC3)CO2)C1	96110892	VYYIKYFLJGIEMZ-KGLIPLIRSA-N	318.439	0.292	0	40	DCAB	
CS(=O)(=O)N1CCN(c2cnnc(N3CCCC3)c2)CC1	96121063	CUTRNQMYTXWHFE-UHFFFAOYSA-N	311.411	0.158	0	40	DCAB	
Cc1cc(C(=O)NCCC(=O)NCCCn2cccn2)n(C)n1	96192427	MWHURMJXOQVLQB-UHFFFAOYSA-N	318.381	0.251	0	40	DCAB	
CCNC(=O)CN1CCN(c2nnc(C(F)(F)F)s2)CC1	97098783	NQLKSCSWARINON-UHFFFAOYSA-N	323.344	0.815	0	40	DCAB	
O=C1[C@@H]2CN(S(=O)(=O)C3CC3)C[C@@H]2CCN1c1cncnc1	107802869	AUNMDSKFFUPVNU-GXFFZTMASA-N	322.390	0.254	0	40	DCAB	
CS(=O)(=O)NCC(=O)N1CCC[C@@H](c2nccs2)C1	109053079	VIXYJFWXKKAHGO-SECBINFHSA-N	303.409	0.398	0	40	DCAB	
CN(C)c1nccc(CNC(=O)CNC(=O)c2ccccc2)n1	224236928	KVMQLFABOVYNNQ-UHFFFAOYSA-N	313.361	0.589	0	40	DCAB	
CCCCS(=O)(=O)Nc1cnc(N2CCOCC2)nc1	224275054	SAFNAJUUYCZMML-UHFFFAOYSA-N	300.384	0.855	0	40	DCAB	
CN1C(=O)CO[C@H](C(=O)NC[C@H]2CCCO2)[C@@H]1c1ccccc1	226158980	IKDIPZDDUGZAIS-KBMXLJTQSA-N	318.373	0.880	0	40	DCAB	
CN(C[C@@H]1CCCC[C@H]1O)C(=O)NC[C@H]1CN2CCN1CC2	253369618	FPZNLTJOYRMHSN-SOUVJXGZSA-N	310.442	0.179	0	40	DCAB	
Cc1ncsc1CN1C[C@@H](O)[C@H](NC(=O)c2ccccn2)C1	257214041	CKGMOHOESORFRM-CHWSQXEVSA-N	318.402	0.822	0	40	DCAB	
Cc1ncc(CN2CC[C@@H](c3[nH]ncc3S(C)(=O)=O)C2)cn1	257225942	FIMXBZIGHOESEX-GFCCVEGCSA-N	321.406	0.901	0	40	DCAB	
Cn1cc([C@@H]2N(C(=O)c3cnc(O)n(C)c3=O)CC2(C)C)cn1	560568154	RMPUIQCLLYPHDE-NSHDSACASA-N	317.349	0.443	0	40	DCAB	
O=S1(=O)CC[C@@H](NC(=S)NCc2nc3ccccc3[nH]2)C1	575420859	FUDBEFIRURSKLY-SECBINFHSA-N	324.431	0.714	0	40	DCAB	
O=C1NCCN1C(=O)NCCn1cc(-c2ccncc2)cn1	575613048	UBSHZMTYELWBCB-UHFFFAOYSA-N	300.322	0.680	0	40	DCAB	
Cn1cccc(C(=O)NC[C@@H](OCCO)c2ccsc2)c1=O	575621760	SZAPEFSSEYVXKE-CYBMUJFWSA-N	322.386	0.927	0	40	DCAB	
CN(C)[C@H]1CN(Cc2ccc(OCCOCCO)cc2)C[C@@H]1O	585270295	SXUCXFMZOVURCT-IRXDYDNUSA-N	324.421	0.181	0	40	DCAB	
CN1C(=O)CO[C@H]2CN(C(=O)c3cc4cc(F)ccc4[nH]3)C[C@@H]21	643258777	OTMNSRKFQOVCLY-KBPBESRZSA-N	317.320	0.989	0	40	DCAB	
CC(C)N1C[C@H]2CN(C(=O)CN3CCCC3)CC[C@@H]2OCC1=O	2037984828	OZKNZPJERYIDOJ-CABCVRRESA-N	323.437	0.567	0	40	DCAB	
CS(=O)(=O)CCC(=O)N1C[C@H]2CC[C@H]1[C@H]2OCC1CC1	2055739068	KAIYBBDHDGTFQN-DYEKYZERSA-N	301.408	0.837	0	40	DCAB	
CCN(CC)CCNC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1	4149099	CROXUDSHGJTNPN-GFCCVEGCSA-N	305.444	0.116	0	40	DCAB	
NC(=O)C1(CNC(=O)NCCc2ccccn2)CCOCC1	42964002	YBBGGTBWTPGPKE-UHFFFAOYSA-N	306.366	0.205	0	40	DCAB	
COCCN1CCN(CC(=O)Nc2cc(C)nn2C)C[C@@H]1C	106776672	LLBRBZOQSIIXSM-ZDUSSCGKSA-N	309.414	0.320	0	40	DCAB	
O=C(c1cn2ccccc2n1)N1CCC(N2CCNC2=O)CC1	55786037	JWSNDPTVCCNDBB-UHFFFAOYSA-N	313.361	0.964	0	40	DCAB	
O=C(c1cnccn1)N(Cc1ccco1)[C@@H]1CCS(=O)(=O)C1	25814681	PNVGSMXRXFIANR-LLVKDONJSA-N	321.358	0.899	0	40	DCAB	
C[C@@H](COc1ccc(F)cc1F)NC(=O)N1CCNC(=O)C1	56898184	RARRCAYIDCADFH-VIFPVBQESA-N	313.304	0.874	0	40	DCAB	
O=C1C[C@@H](C(=O)O)c2c(n(Cc3ccccc3)c(=O)[nH]c2=O)N1	100006600	BMVBZABWVXXYSE-SECBINFHSA-N	315.285	0.095	0	40	DCAB	
CCCn1c(=O)c2c(nc3n2CC(C)=NN3CC)n(C)c1=O	10329759	FYEMLASMDXNDRL-UHFFFAOYSA-N	304.354	0.523	0	40	DCAB	
CNC(=O)CN1CCC(NC(=O)N(C)Cc2cc(C)on2)CC1	48326380	JNYBTIGRACIOEA-UHFFFAOYSA-N	323.397	0.335	0	40	DCAB	
CC(C)(C)n1cc(C(=O)N2CCC3(CC2)NC(=O)NC3=O)cn1	48364243	CZLMQNOOLPHYGO-UHFFFAOYSA-N	319.365	0.452	0	40	DCAB	
COC(=O)Cn1ncc(N2C[C@H](C)O[C@H](C)C2)c(Cl)c1=O	13136930	LVYYMEJFLYOROR-DTORHVGOSA-N	315.757	0.683	0	40	DCAB	
CCCCNS(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2C(C)=O	6051126	DSZLJWGRTNDRHH-UHFFFAOYSA-N	324.358	0.841	0	40	DCAB	
O=C(CN[C@@H](CO)c1ccc(Cl)c(F)c1)N1CCOCC1	96006515	MNNXANWTBOMWDQ-ZDUSSCGKSA-N	316.760	0.961	0	40	DCAB	
O=C(CCn1[nH]c(=O)ccc1=O)NCCOc1ccccc1	13987068	MUNRAMDNHZZMNJ-UHFFFAOYSA-N	303.318	0.122	0	40	DCAB	
O=C1CC[C@@H](C(=O)NCc2ccc(F)c(Cn3ccnc3)c2)N1	65401433	FYVHDAMZCUVJSK-AWEZNQCLSA-N	316.336	0.965	0	40	DCAB	
COc1ccnc(N2CCC[C@H](C(=O)N3CCOCC3)C2)n1	71793336	MVGYUJXVOVPGKU-LBPRGKRZSA-N	306.366	0.560	0	40	DCAB	
O=C1NC[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C(=O)Nc2ccccc21	15414381	SCRYGNWYNGHETK-AZKPJATDSA-N	314.297	0.393	0	40	DCAB	
CN1CCN(C[C@H](O)CN(C)c2cnc3ccccc3n2)CC1	71893788	VBBPQLIRUCXOSS-CQSZACIVSA-N	315.421	0.674	0	40	DCAB	
Cc1ccc2oc(=O)n(CN(C)[C@@H]3CCS(=O)(=O)C3)c2c1	71817261	XWWQDBDVPQSJLO-LLVKDONJSA-N	310.375	0.979	0	40	DCAB	
CS(=O)(=O)N(CCCN1CCOCC1)Cc1ccncc1	69420527	KQKFMKUVSAXQHD-UHFFFAOYSA-N	313.423	0.566	0	40	DCAB	
CNC(=O)CCNC(=O)[C@@H](C)N1C(=O)c2ccc(C)cc2C1=O	69874389	KQQKGWNIPHDXDB-SNVBAGLBSA-N	317.345	0.232	0	40	DCAB	
O=C(O)[C@H]1COCCN1C(=O)[C@H]1Cc2cc(Cl)ccc2O1	88374316	KBLISVJNDNDDAU-ZYHUDNBSSA-N	311.721	0.956	0	40	DCAB	
Cc1cc(S(=O)(=O)N[C@H](C(=O)O)[C@H]2CCOC2)ccc1F	547876897	FWIADINMYFZUOA-CABZTGNLSA-N	317.338	0.902	0	40	DCAB	
Cn1cc(C(=O)N2CCC[C@H](c3cccc(C(N)=O)n3)C2)cn1	72358314	WDVYRMLHCICANA-NSHDSACASA-N	313.361	0.934	0	40	DCAB	
CC(=O)N1CCC(c2cncc(N3CC(C(=O)O)C3)n2)CC1	72365206	KJFGUXNKLRQCIV-UHFFFAOYSA-N	304.350	0.723	0	40	DCAB	
COC(=O)CN1C(=O)N/C(=C/c2cc3c(cc2C)OCO3)C1=O	33731299	WOBJVIHMEMLNQF-ONNFQVAWSA-N	318.285	0.789	0	40	DCAB	
COC(=O)[C@H]1CCCCN1C(=O)CNC(=O)c1ccccc1	72265572	XFEJNFAGEAUBDP-CYBMUJFWSA-N	304.346	0.971	0	40	DCAB	
CN(C)C(=O)CN1CCC[C@H]1c1cncc(-n2ccnc2)n1	72378775	QBLNFYCBDVRQIV-ZDUSSCGKSA-N	300.366	0.887	0	40	DCAB	
CCN(CC)C(=O)[C@H]1CCCN(Cn2nc(O)ccc2=O)C1	226758811	JDCMCZPLYJGDKS-LBPRGKRZSA-N	308.382	0.487	0	40	DCAB	
O=C(c1ccc2c(c1)OCO2)N1CC[C@@H](N2C(=O)COC2=O)C1	225699369	KKJBHCPPTBBRGD-SNVBAGLBSA-N	318.285	0.609	0	40	DCAB	
Cc1cc(C)n(-c2ccccc2CNC(=O)Cn2cnnn2)n1	96473365	NWPHFJMARCUNNM-UHFFFAOYSA-N	311.349	0.792	0	40	DCAB	
COc1ncccc1OCC(=O)N1CCC[C@@H](NC(C)=O)C1	330926654	XFJXNYQCRGUYGT-GFCCVEGCSA-N	307.350	0.596	0	40	DCAB	
COc1ccc(-n2c(C)cc(=O)n(CCC(=O)O)c2=O)cc1	98063785	OUEQYNLJKVIGFF-UHFFFAOYSA-N	304.302	0.791	0	40	DCAB	
CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@]1(CN)C(=O)O	252515276	ICSKYLWBWXKUCE-FOGDFJRCSA-N	303.767	0.880	0	40	DCAB	
COCC(=O)N[C@@H]1CC[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1O	257242738	IDXXUSCSVFSIAQ-UXOAXIEHSA-N	313.325	0.220	0	40	DCAB	
C[C@H](C(=O)NC(N)=O)N1CCN(Cc2ccccc2F)CC1	25412601	MGQQNSSHSASMSR-LLVKDONJSA-N	308.357	0.527	0	40	DCAB	
CN(CC(=O)N1CCC(C(=O)O)CC1)C(=O)[C@@H]1CCCOC1	262109881	ODFOBBJBNCRJNO-GFCCVEGCSA-N	312.366	0.195	0	40	DCAB	
Cc1noc(CC(=O)N2C[C@@H]3CN(CC(C)C)CCO[C@@H]3C2)n1	585108017	VRFMTSSTRCYIQP-UONOGXRCSA-N	322.409	0.736	0	40	DCAB	
CO[C@@H]1CN(C(=O)/C=C/CN2CCOCC2)CC[C@@]12CCCO2	585290799	GAMKLGZHEOTGOK-VOXDIGERSA-N	324.421	0.671	0	40	DCAB	
Cn1cc(N2CCN(c3cncc(-n4cccn4)n3)CC2)cn1	80606379	BNEKOQYPQMDXOO-UHFFFAOYSA-N	310.365	0.722	0	40	DCAB	
COCC(=O)N[C@H]1CCCc2nc(N3CCOCC3)ncc21	12327007	DRXMJBCNOCNTTD-LBPRGKRZSA-N	306.366	0.453	0	40	DCAB	
COCCNC(=O)N1CCC(N2CC(=O)N(C3CC3)C2=O)CC1	618256814	XOFMTCKIEKRZMV-UHFFFAOYSA-N	324.381	0.233	0	40	DCAB	
Cc1nn(C)c(C)c1CN1CCO[C@@]2(COCC(=O)N(C)C2)C1	2037983866	JDDDMQSCEXYLST-MRXNPFEDSA-N	322.409	0.097	0	40	DCAB	
CC(C)n1ccnc1CN1CCO[C@@]2(COCC(=O)N(C)C2)C1	2037984011	NGGYSLARQXIXOP-MRXNPFEDSA-N	322.409	0.524	0	40	DCAB	
CN(C)c1ccnc(N2CCN([C@H]3CCCC[C@@H]3O)CC2)n1	2087121394	PWRFXYQBSJGVEU-KBPBESRZSA-N	305.426	0.968	0	40	DCAB	
CN(C)CCN1C[C@H]2CN(C(=O)C3CC(F)(F)C3)C[C@@H]2C1=O	1565545186	WZSSYEPOIJBCJY-RYUDHWBXSA-N	315.364	0.510	0	40	DCAB	
Cc1cc([C@@H](O)CNC(=O)C(=O)NCc2ccco2)c(C)o1	1565520287	LUXTWVBNMSBRRE-ZDUSSCGKSA-N	306.318	0.955	0	40	DCAB	
Cc1ccc(NC(=O)Cn2cnc3c(nnn3C)c2=O)c(C)c1	12443917	XBHUMOHYPWFXJI-UHFFFAOYSA-N	312.333	0.781	0	40	DCAB	
NC(=O)[C@H]1CN(C(=O)c2cc3ccccc3oc2=O)CCO1	50858753	NRERYLQDWOAUNC-GFCCVEGCSA-N	302.286	0.119	0	40	DCAB	
COc1ccc(CN(C)C(=O)CN2CCN(CCO)CC2)cc1	52876753	UCRVBPRLSJNYKQ-UHFFFAOYSA-N	321.421	0.264	0	40	DCAB	
CCNC(=O)N1[C@@H](CC(=O)OCC)C(=O)N[C@H]2CCCC[C@H]21	1432185	SQEFPRNRXQHVOA-TUAOUCFPSA-N	311.382	0.781	0	40	DCAB	
CCCOC(=O)[C@H]1[C@H]2C=C[C@]3(CN(C[C@@H]4CCCO4)C(=O)[C@H]13)O2	4124745	CWKHMXLOOBRICA-IQNXINDISA-N	321.373	0.901	0	40	DCAB	
COC(=O)C1=NN[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12	4188237	MPOQDJNXYFLADA-BDAKNGLRSA-N	307.693	0.330	0	40	DCAB	
COc1ccc(C(=O)O)cc1S(=O)(=O)N1CCO[C@@H](C)C1	13455956	MDDHQPFNDFJIBU-VIFPVBQESA-N	315.347	0.803	0	40	DCAB	
CCNC(=O)[C@H](C)NC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O	18704094	QOMRDOZGBRMDLO-SRVKXCTJSA-N	323.393	0.193	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)NCc1ccc(Cl)cc1	38488397	FMNBNFIGUFMBCP-UHFFFAOYSA-N	307.737	0.884	0	40	DCAB	
O=C(NCCn1ncccc1=O)c1cc(=O)c2ccccc2o1	38510273	MJSPNHLSRBKPTF-UHFFFAOYSA-N	311.297	0.780	0	40	DCAB	
O=C(Cn1cnnn1)NCc1cc(Cl)c2c(c1)OCCCO2	40464828	UHWCMQIOCIEEFN-UHFFFAOYSA-N	323.740	0.804	0	40	DCAB	
CCc1noc(CN2CCC(NC(=O)c3cnn(C)c3)CC2)n1	40540605	MRXSQSRZGCWJOO-UHFFFAOYSA-N	318.381	0.760	0	40	DCAB	
CS(=O)(=O)c1cccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)c1	44873757	HFSZVESTCJTBFW-SNVBAGLBSA-N	317.388	0.007	0	40	DCAB	
CCOCCNc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O	48601389	LLDRYHXSGBQZNH-UHFFFAOYSA-N	321.420	0.942	0	40	DCAB	
COc1cccc(CNC(=O)N2CC[C@H](C(N)=O)C2)c1OC	56445070	AQNALRFQCJOGAR-NSHDSACASA-N	307.350	0.721	0	40	DCAB	
COCCNC(=O)CN(C)CC(=O)Nc1cccc(OC)c1	58764756	DHYPQRUJIXIIHP-UHFFFAOYSA-N	309.366	0.328	0	40	DCAB	
Cc1cnc(C(=O)NCCCN2CCC[C@@H]2C(=O)N(C)C)cn1	60359766	AIWDEQVRXFVVKO-CQSZACIVSA-N	319.409	0.458	0	40	DCAB	
Cn1cnnc1[C@H]1CCCN(C(=O)N[C@H]2CCCCNC2=O)C1	65553423	TYMNPMWQANAOCB-RYUDHWBXSA-N	320.397	0.373	0	40	DCAB	
CCCc1nc(CN2NS(=O)(=O)c3ccccc3C2=O)no1	66409182	NCUKSHYABHOXMK-UHFFFAOYSA-N	322.346	0.871	0	40	DCAB	
O=C(NCC(=O)N1CCC(C2OCCO2)CC1)c1ccco1	69276555	CKNRFHCQVSRXEF-UHFFFAOYSA-N	308.334	0.621	0	40	DCAB	
CCc1ccc(CNC(=O)CCc2n[nH]c(=O)[nH]c2=O)s1	69593606	ZQAJQGPFBPOABK-UHFFFAOYSA-N	308.363	0.331	0	40	DCAB	
C[C@@H](O)CN1CCN(C(=O)C(C)(C)n2cc(Cl)cn2)CC1	70040194	CQDCFVAKNDXXJV-LLVKDONJSA-N	314.817	0.797	0	40	DCAB	
COc1ccc(OC)c([C@@H](O)CN2CCO[C@H](CN(C)C)C2)c1	72254006	SRNZWVTUUUPJRX-ZBFHGGJFSA-N	324.421	1.000	0	40	DCAB	
Cc1cc([C@@H](C)C(=O)N2CC[C@@]3(C2)NC(=O)NC3=O)c(C)o1	72290657	XURNYGBPGDFNLU-PSLIRLAXSA-N	305.334	0.810	0	40	DCAB	
CN1CCN(C(=O)c2cc3cc(F)ccc3n2C)C[C@H]1C(N)=O	72350976	ZNFZDKCDXJZAQJ-AWEZNQCLSA-N	318.352	0.559	0	40	DCAB	
CN1CCN(c2ncc(CNC3CCC(O)CC3)cn2)CC1	75110078	LLYQQTYFMXHQBO-UHFFFAOYSA-N	305.426	0.622	0	40	DCAB	
CC(=O)N1CCC[C@H]1[C@H]1CCCN1CCN1C(=O)CNC1=O	75133594	RTCBBWZMXBCWDX-OLZOCXBDSA-N	308.382	0.014	0	40	DCAB	
COc1ccc(CC(=O)NCC2(O)CCOCC2)cc1OC	75158052	XMUHDMQBCNFUJS-UHFFFAOYSA-N	309.362	0.904	0	40	DCAB	
CCNC(=O)c1ccc(N2CCC(n3ccnn3)CC2)nn1	95999390	QMCXSMRWRCRHRA-UHFFFAOYSA-N	301.354	0.659	0	40	DCAB	
Cn1cc(S(=O)(=O)N2CCC[C@@H](Cn3cncn3)C2)cn1	96496850	VAEOHTLABJCECY-NSHDSACASA-N	310.383	0.113	0	40	DCAB	
CC1(C)CN(C(=O)Cn2cnnn2)CCN1Cc1ccccc1	104650877	HTWBGVGZPUMMRK-UHFFFAOYSA-N	314.393	0.796	0	40	DCAB	
NC(=O)[C@H]1CC[C@@H](CNC(=O)NCc2nc(C3CC3)cs2)O1	152588034	ADIDRAAIUDCXLB-GXSJLCMTSA-N	324.406	0.853	0	40	DCAB	
COc1ccc(C[C@@](C)(O)CNC(=O)c2cn(C)nn2)cc1	206706215	HTPMBBOMEJFJGV-OAHLLOKOSA-N	304.350	0.547	0	40	DCAB	
CCOC(=O)[C@@]1(CN)[C@@H](S(C)(=O)=O)[C@@H]1c1cccc(F)c1	218543487	RLJKFTSIVROBMQ-SGMGOOAPSA-N	315.366	0.844	0	40	DCAB	
NCC(=O)N1CCC[C@](O)(CN2CCC(F)(F)CC2)CC1	257208586	BMTLRWHZILBYJG-CYBMUJFWSA-N	305.369	0.420	0	40	DCAB	
CNC(=O)NC1CN(S(=O)(=O)c2ccc(C(C)=O)cc2)C1	282626920	NBFOOWRGBCCJQV-UHFFFAOYSA-N	311.363	0.191	0	40	DCAB	
CN(C)C(=O)NC[C@@H]1CO[C@@H]2CN(Cc3nccs3)C[C@@H]21	306133978	NAVUXNFIMZTTKQ-IJLUTSLNSA-N	310.423	0.861	0	40	DCAB	
CN(C)S(=O)(=O)N1Cc2ccnn2[C@@H](CN2CCCC2)C1	306135654	OWWIUUODHDVGBO-ZDUSSCGKSA-N	313.427	0.142	0	40	DCAB	
COc1cccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(CO)C=C[C@@]3(C)O2)c1	408978359	YXOQNGYBLOAKRB-GFOFROLCSA-N	315.325	0.891	0	40	DCAB	
CC1=C(C(N)=O)[C@@H](c2ccccc2)NC(SCC(N)=O)=N1	408987703	GJPUYWXWUCTVMY-GFCCVEGCSA-N	304.375	0.665	0	40	DCAB	
CC(C)C(=O)N1C[C@H]2OC[C@@H](CNC(=O)c3cccnc3)[C@H]2C1	575402611	CRZBEXSDZMCBDW-RBSFLKMASA-N	317.389	0.941	0	40	DCAB	
O=C(CCn1ccccc1=O)N1CC[C@]2(CCCO2)C(=O)C1	585289729	WHOABTACXJPDCS-MRXNPFEDSA-N	304.346	0.589	0	40	DCAB	
CCN1CCN(CC(=O)N2CCC(c3cnccn3)CC2)CC1	607854958	VELWFQZLEIHZNQ-UHFFFAOYSA-N	317.437	0.820	0	40	DCAB	
CCN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)c1ccc(COC)cc1	643551260	TXALDOQLXJDTSK-OAGGEKHMSA-N	323.389	0.663	0	40	DCAB	
CO[C@@H]1COC[C@@H](CNCc2ccc3c(c2)OCCO3)[C@@H]1O	643585666	WVBQLCUUYCAJLY-WQVCFCJDSA-N	309.362	0.570	0	40	DCAB	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C2	2332243348	JMCFZBXJPGDESD-SYRHXFOYSA-N	316.394	0.018	0	40	DCAB	
O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@H]3C4C5[C@@]16COC[C@]56[C@H]2[C@@H]43	104287444	PGQKHTSIWXLVNJ-APGCTJRDSA-N	321.336	0.419	0	40	DCAB	
COc1ccc(-c2noc(=O)n2CC(=O)N(C)C)cc1OC	58289690	WRBLCPHVGYUWKO-UHFFFAOYSA-N	307.306	0.609	0	40	DCAB	
O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C1=O)c1ccncc1	100659994	RGTBYNJLXMRUQN-FDFVQJQPSA-N	309.325	0.780	0	40	DCAB	
CNC(=O)[C@H]1Cc2ccccc2CN1C[C@H](O)Cn1cccn1	44975410	STSUXZNYKFNJBX-JKSUJKDBSA-N	314.389	0.417	0	40	DCAB	
O=C(CN1CCOc2ccccc21)N[C@H]1CCCCNC1=O	58420593	YRSWQGGBIBLHTL-LBPRGKRZSA-N	303.362	0.670	0	40	DCAB	
CCCn1nc(C(=O)NCc2ccc(C(N)=O)cc2)ccc1=O	36727822	HAYBEVXVDNYGDI-UHFFFAOYSA-N	314.345	0.682	0	40	DCAB	
Cn1cnc(S(=O)(=O)N[C@@H]2CCN3CCCC[C@H]23)c1Cl	37990618	BLQLLSFHFUGJSY-NXEZZACHSA-N	318.830	0.979	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)NCc2ccc(C)nc2)n(C)c1	49198273	MQCOZCNZBQNODJ-UHFFFAOYSA-N	322.390	0.567	0	40	DCAB	
CCCCCN1N=C(C)Cn2c1nc1c2c(=O)n(C)c(=O)n1C	5147950	AJVPWOPEIGXKSY-UHFFFAOYSA-N	318.381	0.820	0	40	DCAB	
NC(=O)[C@@H](CNC(=O)c1cnns1)Cc1ccc(F)cc1	65462513	VGXNPORHGIXNIP-SECBINFHSA-N	308.338	0.751	0	40	DCAB	
Cc1cccc(OCCN(C)C(=O)CC[C@@H]2NC(=O)NC2=O)c1	65550899	AYTCSETUBAWCTC-ZDUSSCGKSA-N	319.361	0.820	0	40	DCAB	
O[C@H](CN1CCO[C@H](Cn2cncn2)C1)c1ccc(F)cc1F	71876593	FJYQBIVXOYXEIO-SWLSCSKDSA-N	324.331	0.991	0	40	DCAB	
Cc1csc2nc(CN[C@H]3CCc4ncnn4C3)cc(=O)n12	69588803	JJXCLOAGUUGZDV-JTQLQIEISA-N	316.390	0.761	0	40	DCAB	
CC(C)(C)[C@@H](O)CN1CCN(C(=O)CN2CCCC2=O)CC1	69771703	WUOZWGXWRKWDNX-ZDUSSCGKSA-N	311.426	0.160	0	40	DCAB	
CC[C@@H]1CN(C(=O)c2ccc(OC)nn2)C[C@H]1N1CCOCC1	84736084	URICKAZSSNCIFF-TZMCWYRMSA-N	320.393	0.668	0	40	DCAB	
NC(=O)[C@H]1CCCN1C1CCN(C(=O)c2cccnc2O)CC1	72278382	RLLGBQQFIKVDSB-CYBMUJFWSA-N	318.377	0.342	0	40	DCAB	
CNS(=O)(=O)c1cccc(CNc2nccn3cnnc23)c1	72289815	MVZLPQOYWWSYBN-UHFFFAOYSA-N	318.362	0.645	0	40	DCAB	
O=C(CC[C@H]1NC(=O)NC1=O)Nc1cnn(-c2ccccc2)c1	97931239	ROFAUOQRRNBETJ-GFCCVEGCSA-N	313.317	0.799	0	40	DCAB	
COCCCNC(=O)CN1CCc2ncnc(N(C)C)c2C1	65458652	QBBJCRQVKFEHIL-UHFFFAOYSA-N	307.398	0.053	0	40	DCAB	
Cn1nc([C@H]2CCN(C(=O)c3cnccn3)C2)cc1CCO	72363975	VJRLWEHRIPWUDV-NSHDSACASA-N	301.350	0.375	0	40	DCAB	
CCOC(=O)[C@@H](C(C)=O)C(=O)CN1C(=O)c2ccccc2C1=O	37638044	MKDJBBDWVLYJHE-ZDUSSCGKSA-N	317.297	0.620	0	40	DCAB	
Cc1cc(C(=O)N2CCOC[C@H](Oc3cnccn3)C2)n(C)n1	85435969	SOPOVJFRQHNNEG-GFCCVEGCSA-N	317.349	0.439	0	40	DCAB	biogenic,in-vitro
Cn1cc(CN2CC[C@@H]3O[C@@H](C(=O)N4CCOCC4)C[C@@H]32)cn1	96183632	JYWRUVBPPPYMHQ-SOUVJXGZSA-N	320.393	0.011	0	40	DCAB	
CNC(=O)[C@@H]1COC2(CN(C(=O)c3ccc(C)s3)C2)CN1C	248081916	QKGPHVZERLMWCV-NSHDSACASA-N	323.418	0.328	0	40	DCAB	
O=C1C[C@H]2c3ccccc3[C@H]1[C@@H]1C(=O)N(c3ncn[nH]3)C(=O)[C@H]12	245227773	PBKAZFMLMDKALA-RYDUCSDGSA-N	308.297	0.764	0	40	DCAB	
CN(C)Cc1cnc(CC2CCN(C(=O)CCN)CC2)cn1	257300105	RSXZWXDBEZRHRP-UHFFFAOYSA-N	305.426	0.668	0	40	DCAB	
COc1nc(OC)nc(N2CC[C@H](c3nccc(C)n3)C2)n1	257338676	YYMIXVVWSAHBGG-JTQLQIEISA-N	302.338	0.981	0	40	DCAB	
COCCNC(=O)Cc1cn2c(n1)[C@@H](C)N(CC1CC1)CC2	253592797	ZDRFOJMSPUYDIU-GFCCVEGCSA-N	306.410	0.975	0	40	DCAB	
O=C(Cn1ncccc1=O)Nc1nc2c(s1)C(=O)NCCC2	96124404	AXRNGOPPDAVSDF-UHFFFAOYSA-N	319.346	0.015	0	40	DCAB	
CNC(=O)C[C@@]1(COC)CCCN1C(=O)c1ccn(C)c(=O)c1	585279381	YPIOLRFBGWSCPP-MRXNPFEDSA-N	321.377	0.143	0	40	DCAB	
COCCNC(=O)[C@@H]1CN(Cc2ccco2)Cc2ncn(C)c21	585110878	SKNPDCMHSTTYBU-CYBMUJFWSA-N	318.377	0.875	0	40	DCAB	
O[C@H]1[C@H](NCc2nccs2)[C@H]2CO[C@H](O2)[C@@H]1n1ccnc1	952844968	XEDNNWMNDNTGPW-ZGYLKHSLSA-N	308.363	0.155	0	40	DCAB	biogenic,in-vitro
CCCn1nc(C(=O)N[C@@H](C(N)=O)c2ccccc2)ccc1=O	54691783	VPZKAUHQOJSWAS-CQSZACIVSA-N	314.345	0.610	0	40	DCAB	
OCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@H](O)C=C[C@H]3[C@@H]1C5	5495698	DQDFAEOEIHIMTM-SNFWNPNHSA-N	301.342	0.518	0	40	DCAB	
COCCNC(=O)Cn1nc(C)n2c(cc3oc(C)cc32)c1=O	12115500	PCIFKEIXKXDIRV-UHFFFAOYSA-N	318.333	0.622	0	40	DCAB	
Cn1nnc2c(N3CCN(C(=O)c4ccccc4)CC3)ncnc21	13532429	CSPFPWPRJPMFKW-UHFFFAOYSA-N	323.360	0.721	0	40	DCAB	
CN(C)c1nc([C@H]2CCN(C(=O)C[C@H]3CCCO3)C2)cc(=O)[nH]1	19585129	DQMIRAYTEJKRPP-NWDGAFQWSA-N	320.393	0.721	0	40	DCAB	
CCOc1ccccc1NC(=O)C(=O)NCCN1CCOCC1	19831295	QVMZUAVNNVHLJE-UHFFFAOYSA-N	321.377	0.472	0	40	DCAB	
O=C(CN1CCN(C[C@@H](O)c2cccs2)CC1)NC1CC1	28914659	GEOMXXBHHCQUML-CYBMUJFWSA-N	309.435	0.678	0	40	DCAB	
CCOC(=O)c1ccc(S(=O)(=O)N[C@H](C)C(N)=O)cc1	10518512	LGDLNVIHCWYLAP-MRVPVSSYSA-N	300.336	0.015	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc(C(=O)NCC(F)(F)F)o1	32827645	REBOGYJKRMORPQ-UHFFFAOYSA-N	300.258	0.822	0	40	DCAB	
Cn1ccc(CC(=O)N2C[C@@H]3CN(CC4CCOCC4)C[C@@H]32)n1	1565542052	HAKZVEAAQCZITR-HOCLYGCPSA-N	318.421	0.532	0	40	DCAB	
Cc1cc(NC(=O)C(=O)NC[C@@]2(O)CCc3ccccc32)no1	75155748	AYERJKCGHWXSFU-INIZCTEOSA-N	315.329	0.872	0	40	DCAB	
CN(C(=O)[C@H]1COc2ccccc2C1)[C@H]1CCS(=O)(=O)C1	40473655	DQTHIPGNIRBIMU-OLZOCXBDSA-N	309.387	0.883	0	40	DCAB	
COC(=O)CCNC(=O)CCNC(=O)c1ccc(OC)cc1	41097882	OTKFVPRHHQRDBW-UHFFFAOYSA-N	308.334	0.494	0	40	DCAB	
CN(C)S(=O)(=O)CCCn1cc(Br)ccc1=O	77565762	WKFNUNQKYSSDBD-UHFFFAOYSA-N	323.212	0.892	0	40	DCAB	
C[C@@H]1CN(C[C@@H](O)Cn2cnc3sccc3c2=O)C[C@@H](C)O1	106830537	GSTXRNABKYSWEI-IJLUTSLNSA-N	323.418	0.928	0	40	DCAB	
CC(=O)N1CCN([C@@H]2CN([C@H](C)C(=O)NC3CC3)C[C@@H]2C)CC1	107141850	QBKWYJAOPWUOHF-WOSRLPQWSA-N	322.453	0.138	0	40	DCAB	
CC(C)C[C@H](NC(=O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)O	1733685	NLBWWURQVQBCBC-UWVGGRQHSA-N	316.354	0.217	0	40	DCAB	biogenic
O=C(NC[C@@H]1CCS(=O)(=O)C1)[C@H]1COc2ccccc2O1	44457205	IWWUCYVKPMFYQM-GXFFZTMASA-N	311.359	0.377	0	40	DCAB	
Cc1cc(C(=O)NC[C@@H]([C@H]2CCOC2)N2CCOCC2)no1	44916322	HGQQYMZWOJBROP-JSGCOSHPSA-N	309.366	0.450	0	40	DCAB	
CN(C)CCNC(=O)[C@@H]1C[C@@]2(CO1)CN(C)c1ccccc12	107275429	GKQWKTVFGSJBKW-RDJZCZTQSA-N	303.406	0.841	0	40	DCAB	
COC[C@H](C)N(C)C(=O)CCn1[nH]c(=O)c2ccccc2c1=O	65433573	SMSMRTUCARTXIQ-NSHDSACASA-N	319.361	0.573	0	40	DCAB	
O=C(NCCN1CCOCC1)N[C@H]1CCN(c2ccccc2)C1	65610077	GJUGIBLASQSLNA-HNNXBMFYSA-N	318.421	0.897	0	40	DCAB	
Cc1ccc(N2CCC[C@@H](NCc3nnnn3C3CC3)C2)nn1	70021857	FQRGHMDTLCWAKI-GFCCVEGCSA-N	314.397	0.865	0	40	DCAB	
CCOc1ccnc(N2CCN(C(=O)[C@@H]3CCCO3)CC2)n1	69518302	GRZMAZJWQGGUTJ-LBPRGKRZSA-N	306.366	0.703	0	40	DCAB	
Cc1csc2nc(CN[C@@H]3CCc4ncnn4C3)cc(=O)n12	69588801	JJXCLOAGUUGZDV-SNVBAGLBSA-N	316.390	0.761	0	40	DCAB	
CS(=O)(=O)N1CCCC[C@@H]1C(=O)Nc1ccnc2ccnn12	71888860	CZNZONJYHIKYNM-SNVBAGLBSA-N	323.378	0.482	0	40	DCAB	
COCCN1CCC[C@H](Nc2nc(O)c3cnn(C)c3n2)C1	521332209	NCUBJJDAXZMQAG-JTQLQIEISA-N	306.370	0.592	0	40	DCAB	
C[C@@](O)(CNC(=O)C(=O)NCc1ccco1)c1ccccc1	70961786	PDLBLTYPICILRH-MRXNPFEDSA-N	302.330	0.920	0	40	DCAB	
COCCCNS(=O)(=O)c1cc2oc(=O)[nH]c2cc1C	227167561	OKFDLGUILZQWEC-UHFFFAOYSA-N	300.336	0.744	0	40	DCAB	
CN(C)S(=O)(=O)N(C)CC(=O)N1CCOc2ccccc21	225960153	ZLEUUHZCWVXFGI-UHFFFAOYSA-N	313.379	0.150	0	40	DCAB	
Cc1cc2[nH]c(=O)oc2cc1S(=O)(=O)N1CCC(O)CC1	227168581	GBQDODBYYBDONT-UHFFFAOYSA-N	312.347	0.575	0	40	DCAB	
O=C(C[C@@H]1NC(=O)N(Cc2ccccc2)C1=O)N1CCOCC1	96222959	VMFPKEFOFLBSDW-ZDUSSCGKSA-N	317.345	0.356	0	40	DCAB	
Cc1noc([C@H]2C[C@H]3OCC[C@H]3N(C(=O)c3cnccn3)C2)n1	96057632	QRNBIEJQKYWAEG-CYZMBNFOSA-N	315.333	0.955	0	40	DCAB	
O=C(CN1CCOCC1=O)NC1(Cc2ccc(F)cc2)CC1	333971945	WPYAUBADOVNULJ-UHFFFAOYSA-N	306.337	0.876	0	40	DCAB	
Cn1nnnc1COc1cccc(C(=O)N2CCOCC2)c1	96101336	YVLFSASAVOUAPL-UHFFFAOYSA-N	303.322	0.262	0	40	DCAB	
CS(=O)(=O)N1CCO[C@@H]2[C@@H]1CC[C@H]2OCc1ccccn1	96041831	QZMXHTSLWKMDGC-BFHYXJOUSA-N	312.391	0.790	0	40	DCAB	
Cn1cc(CN2CCn3c(nnc3CN3CCCC3=O)C2)cn1	96058894	IGVJHYWMIPQMEV-UHFFFAOYSA-N	315.381	0.150	0	40	DCAB	
C[C@]1(C(=O)NCc2cccs2)CN(S(C)(=O)=O)CCO1	257288793	PVSGFBYRPFMBDQ-GFCCVEGCSA-N	318.420	0.415	0	40	DCAB	
CNC(=O)CC[C@@]1(OC)CCCN(C(=O)Cc2cnc[nH]2)C1	585276544	POWPUTDYBBMRGR-HNNXBMFYSA-N	308.382	0.486	0	40	DCAB	
CN(C)C(=O)[C@H]1CN(C(=O)Cc2ccccc2)[C@@H]2CCO[C@@H]12	585109095	UMYVXFPTFYKERM-LZWOXQAQSA-N	302.374	0.933	0	40	DCAB	
COc1nn(C)cc1C(=O)N1CCC[C@@H](Oc2ccncn2)C1	575606253	UABJVYIAVYEBMB-LLVKDONJSA-N	317.349	0.902	0	40	DCAB	
CN1C[C@]2(COCC1=O)CN(C(=O)c1ccc(F)cc1)CCO2	2037985185	ZYVAZMZMGJFGOJ-MRXNPFEDSA-N	322.336	0.526	0	40	DCAB	
CS(=O)(=O)N1CCOCC12CCN(C(=O)C1(F)CC1)CC2	1565544263	CQOJHDBSDMXVOS-UHFFFAOYSA-N	320.386	0.142	0	40	DCAB	
CCS(=O)(=O)N1CCC[C@H](C(=O)NC[C@H]2CCCO2)C1	3007894	TYICPZVACOFTOP-NWDGAFQWSA-N	304.412	0.343	0	40	DCAB	
CC(=O)NCCNC(=O)N[C@H]1CC(=O)N(c2ccccc2)C1	5123236	DUQNRIGPOUADRA-LBPRGKRZSA-N	304.350	0.227	0	40	DCAB	
O=c1ccc(C2CC2)nn1CC1CN(c2ncnc3[nH]cnc23)C1	585603090	IHFSWAIACHVEKN-UHFFFAOYSA-N	323.360	0.923	0	40	DCAB	
CCNC(=O)c1cccc(CNC(=O)c2ccc(=O)[nH]n2)c1	40536113	CKQSPLPKWXFVLS-UHFFFAOYSA-N	300.318	0.450	0	40	DCAB	
CC(C)(C)C(=O)N1CCC(Nc2ccc3nnnn3n2)CC1	52218433	MLXXJSVXWUUAKP-UHFFFAOYSA-N	303.370	0.968	0	40	DCAB	
CC(=O)N1CCN(C(=O)[C@H](C)OC(=O)c2ccccn2)CC1	22474435	STEVMTPCKREQCK-NSHDSACASA-N	305.334	0.318	0	40	DCAB	
O=C(O)c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc12	179248	GBSJAXQEEOQIFP-UHFFFAOYSA-N	310.331	0.887	0	40	DCAB	
Cn1c(=O)[nH]c(=O)c2c1nc(NN)n2Cc1ccc(Cl)cc1	305676	GBFCTXDLFJAAAJ-UHFFFAOYSA-N	320.740	0.411	0	40	DCAB	
CCNC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(OC)c1	4364835	VYLZFANPYFVLIC-UHFFFAOYSA-N	316.379	0.460	0	40	DCAB	
Cn1cnnc1SCC(=O)N1C(=O)c2ccccc2C1=O	4616773	XIGNKPUTUVNWHB-UHFFFAOYSA-N	302.315	0.730	0	40	DCAB	
O=C(CN1CC1)NCCCCCCCCCNC(=O)CN1CC1	4994406	YBHJZUPYYYKJGB-UHFFFAOYSA-N	324.469	0.581	0	40	DCAB	
Cc1ccc(-c2nnn(CC(=O)NC[C@H]3CCCO3)n2)cc1	5491882	JIYUEEVLLJCOBY-CYBMUJFWSA-N	301.350	0.944	0	40	DCAB	
Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCCC1	6665611	NIACTOTWNXQZPB-UHFFFAOYSA-N	316.365	0.080	0	40	DCAB	
CCC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	8315713	HFKXYWCLDXYACC-UHFFFAOYSA-N	312.391	0.734	0	40	DCAB	
O=C(O)CN1CC[C@]2(CCC1=O)NC(=O)c1ccccc1O2	12085894	VHYYZENXQRJBFD-OAHLLOKOSA-N	304.302	0.602	0	40	DCAB	
COC(=O)[C@@H](C)OC(=O)[C@@H](C)N1C(=O)c2ccccc2C1=O	14186228	VNMNYQSBJZSUAO-RKDXNWHRSA-N	305.286	0.776	0	40	DCAB	
OCCN1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1	20131857	BOHLQZDZORVFNM-UHFFFAOYSA-N	324.388	0.930	0	40	DCAB	
CC(C)C(=O)NCCNC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1	23326826	DBAITMAQUXITBP-GFCCVEGCSA-N	309.410	0.666	0	40	DCAB	
CC(C)(C)c1nnc(CN2CCN(S(C)(=O)=O)CC2)o1	27224343	WZHWNMZQMVRDJD-UHFFFAOYSA-N	302.400	0.444	0	40	DCAB	
CCCN1CCN(C(=O)[C@H]2CCCN(S(C)(=O)=O)C2)CC1	28223341	SNHCKLRHBPMJOH-ZDUSSCGKSA-N	317.455	0.212	0	40	DCAB	
Cc1cc(NC(=O)CN2CCN(c3ncccn3)CC2)n(C)n1	29598400	YSLROCUETQNNQJ-UHFFFAOYSA-N	315.381	0.279	0	40	DCAB	
CCOC(=O)C(=O)Nc1ccc(N2CCCS2(=O)=O)cc1	36657860	CEBVKUBLLUOKOF-UHFFFAOYSA-N	312.347	0.728	0	40	DCAB	
CN(Cc1cccc(Cl)c1)C(=O)Cn1ccc(=O)n(C)c1=O	40513902	LCJBHUSHJOKLFR-UHFFFAOYSA-N	321.764	0.859	0	40	DCAB	
O=C(Cn1nnc2ccccc2c1=O)NCCN1CCCCC1	40534250	GGOPHYYJZUONJE-UHFFFAOYSA-N	315.377	0.394	0	40	DCAB	
O=C1CN(CC(=O)N2CCO[C@H](c3ccc(F)cc3)C2)CCN1	51379789	USLPBRWRWABPLS-AWEZNQCLSA-N	321.352	0.157	0	40	DCAB	
CC(C)CN1C[C@@H](C(=O)NCCNC(=O)c2ccoc2)CC1=O	55395452	NXQDHAXORBSTJG-ZDUSSCGKSA-N	321.377	0.630	0	40	DCAB	
COc1ccc(C(=O)NCCNC(=O)c2cnns2)cc1	55567172	VIRSNRMQPYUNJF-UHFFFAOYSA-N	306.347	0.707	0	40	DCAB	
CN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)Cc1ccccc1	58312803	AXCKOQOGEQFUCO-LBPRGKRZSA-N	303.405	0.635	0	40	DCAB	
CCS(=O)(=O)N1CCC(C(=O)NC[C@@H]2CCCN2C)CC1	58330664	XPBDQFKZAMBGJG-ZDUSSCGKSA-N	317.455	0.259	0	40	DCAB	
C[C@@H]1C[C@H](N2CCN(c3ccc4nncn4n3)[C@H](C)C2)C(=O)O1	69458604	KTTYJZMRAQDOHB-UTUOFQBUSA-N	316.365	0.339	0	40	DCAB	
O=C(Cn1c(-c2cnccn2)noc1=O)NCc1ccco1	69535911	HSZXGYIGQVLBNZ-UHFFFAOYSA-N	301.262	0.203	0	40	DCAB	
O[C@H](COC[C@@H]1CCCO1)CN1CCCC[C@H]1Cn1cncn1	71877022	FVJUPHLRWSUWDD-JYJNAYRXSA-N	324.425	0.689	0	40	DCAB	
Cc1cc(N2CCN(S(=O)(=O)c3cn[nH]c3)CC2)nc(C)n1	72368745	ULYRCESCGNVHOS-UHFFFAOYSA-N	322.394	0.327	0	40	DCAB	
CCCNC(=O)CNC(=O)Nc1cnn(C[C@H]2CCCO2)c1	79885361	DNTAVWAWOORSMA-GFCCVEGCSA-N	309.370	0.710	0	40	DCAB	
CC(C)c1n[nH]c([C@H]2CN(CCCS(C)(=O)=O)CCO2)n1	84630899	SXVHRLGBADVWRP-LLVKDONJSA-N	316.427	0.736	0	40	DCAB	
CCCN(C[C@@H]1COc2ccccc2O1)C(=O)[C@@H]1CNC(=O)N1	89958873	LKSLKQLFIFPFAS-NEPJUHHUSA-N	319.361	0.746	0	40	DCAB	
C[C@H](NC(=O)C(F)(F)C1(O)CCC1)C(=O)NCc1ccco1	95435216	ZBJFNXDYDXNFQV-VIFPVBQESA-N	316.304	0.951	0	40	DCAB	
CC(C)NC(=O)N1CCN(CC2CC2)C[C@]2(CC(=O)N(C)C2)C1	96036118	AGOWYPROFIDKNI-QGZVFWFLSA-N	322.453	0.981	0	40	DCAB	
CN1C[C@@]23CN(C(=O)c4ccccc4)C[C@@H](C[C@@H]2S1(=O)=O)O3	96146066	VNNQKMLYJIEUKQ-VNHYZAJKSA-N	322.386	0.314	0	40	DCAB	
Cc1oncc1C(=O)N1CC[C@@H]2[C@@H]1CC(=O)N2c1cnn(C)c1	96205774	VBYQLPRRTLKMEP-OLZOCXBDSA-N	315.333	0.737	0	40	DCAB	
COCC(=O)N1C[C@@H]2COC[C@]2(Cc2nnc(C3CC3)o2)C1	96208422	CYEZDTJWRJOZQH-ABAIWWIYSA-N	307.350	0.611	0	40	DCAB	
O[C@H](Cn1cnc2c(N3CCOCC3)ncnc21)C(F)(F)F	97141608	XCICYCWYDQZVMM-MRVPVSSYSA-N	317.271	0.586	0	40	DCAB	
CN1CC[C@@H](N2CC[C@@H](N(C)Cc3noc(C4CC4)n3)C2)C1=O	108087138	QFXWUFJWRYLDLK-CHWSQXEVSA-N	319.409	0.684	0	40	DCAB	
CCC(=O)N(Cc1ccc(OC)cc1)[C@@H](C)C(=O)NCCO	222975553	YGYSFGDQSZOOHS-LBPRGKRZSA-N	308.378	0.931	0	40	DCAB	
O=C(Nc1cccnc1)C(=O)N1C[C@@H]2CN3CCCC[C@H]3[C@@H]2C1	245339347	SEBLEXMEDDEHGQ-CFVMTHIKSA-N	314.389	0.963	0	40	DCAB	
O=S(=O)(c1cn[nH]c1)N1CCC[C@H](c2ccnc(O)n2)C1	257247575	IZODJUHQTOJRHZ-VIFPVBQESA-N	309.351	0.474	0	40	DCAB	
Cc1nc(O)cc([C@H]2COCCN2C(=O)c2ccnnc2)n1	257249237	JHKDWIFIKQRTEN-GFCCVEGCSA-N	301.306	0.494	0	40	DCAB	
C[C@@]1(O)CCN(C2CCOCC2)C[C@H]1n1ccc(O)nc1=O	257288860	PVZUAEJOXPVRBQ-IUODEOHRSA-N	309.366	0.126	0	40	DCAB	
Cc1nc(O)cc([C@@H]2CN(C(=O)C3(N)CCCC3)CCO2)n1	257300172	RTERWCYOZPQSER-LBPRGKRZSA-N	306.366	0.662	0	40	DCAB	
Cc1cc(N)cc([C@@H]2CN(CC(=O)N3CCCC3)CCO2)n1	257300560	RUTUDXKMXLASKJ-HNNXBMFYSA-N	304.394	0.968	0	40	DCAB	
CC(=O)N1CCN(C(=O)c2ccc(F)cc2)C[C@@H]1C(=O)N(C)C	257307065	SXBOQPSUAPPNQC-CQSZACIVSA-N	321.352	0.587	0	40	DCAB	
CNc1nccnc1[C@H]1CN(C(=O)c2ncccn2)CCO1	257315347	VAXDKNYFUKZAAZ-SNVBAGLBSA-N	300.322	0.522	0	40	DCAB	
CCN(Cc1ccncc1)C[C@]1(O)CCCN(C(=O)CN)CC1	257341117	ZIWSVAOYNODJNZ-KRWDZBQOSA-N	320.437	0.606	0	40	DCAB	
COC[C@H]1CCCN1C[C@@H]1OC[C@H](NCc2ccccn2)[C@H]1O	514288962	LOPWBLAUZZXYSD-LTIDMASMSA-N	321.421	0.410	0	40	DCAB	biogenic,in-vitro
Cn1cnc2cc(S(=O)(=O)N[C@@H]3C=C[C@@H](C(=O)O)C3)ccc21	548269007	LLVSHOOJJHNRFO-NXEZZACHSA-N	321.358	0.881	0	40	DCAB	
CN(C)N(Cc1cccc(F)c1)[C@H]1CS(=O)(=O)C[C@H]1O	575420128	GDKJKJBYKPGWPA-QWHCGFSZSA-N	302.371	0.262	0	40	DCAB	
COc1ccc(C)cc1S(=O)(=O)N1CC(Cn2cncn2)C1	1565523497	OZXVMSZBUYHNQG-UHFFFAOYSA-N	322.390	0.916	0	40	DCAB	
CN1C(=O)[C@H]2CN(c3ncnc4ccc(F)cc34)C[C@@H]2C1=O	1888847427	CMYUGMWIGXBSGY-QWRGUYRKSA-N	300.293	0.820	0	40	DCAB	
O=C([C@H]1CN(c2ncnc3c2CCC3)CCO1)N1CCOCC1	1889101240	YUTUJSPCMSQKGQ-CQSZACIVSA-N	318.377	0.029	0	40	DCAB	
O=S(=O)(Nc1ncccn1)c1ccc(-n2cnnn2)cc1	411407	WMWGUKFIMRWPTD-UHFFFAOYSA-N	303.307	0.253	0	40	DCAB	
O=C(Cn1nnc(-c2ccc(F)cc2)n1)NC[C@@H]1CCCO1	413474	JIALPZVWFQOFOR-LBPRGKRZSA-N	305.313	0.774	0	40	DCAB	
O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1nccs1	4290015	OHAMBZMZSMOFBZ-OEIWMXHLSA-N	303.343	0.889	0	40	DCAB	
CC(C)(C)n1nnc(CCOCCc2nnn(C(C)(C)C)n2)n1	4492462	NFSOTIUZUKHCRW-UHFFFAOYSA-N	322.417	0.971	0	40	DCAB	
COC(=O)[C@H]1CS[C@H](CC(=O)Nc2ccccc2)C(=O)N1	5031792	HPOZRNFHYXHELK-GHMZBOCLSA-N	308.359	0.788	0	40	DCAB	
CN1C(=O)NC2(CCN(C(=O)c3cccc(F)c3)CC2)C1=O	11612492	JGWPFHSIVCBGSC-UHFFFAOYSA-N	305.309	0.982	0	40	DCAB	
CCn1nnc2c(=O)n(CC(=O)Nc3cccc(F)c3)cnc21	13531390	WVOFDVGDSZCACS-UHFFFAOYSA-N	316.296	0.786	0	40	DCAB	
COc1ccc(-n2c(=O)[nH]cc(CC(=O)O)c2=O)cc1Cl	20156452	YFMDWRQNGALIKY-UHFFFAOYSA-N	310.693	0.815	0	40	DCAB	
CNS(=O)(=O)c1cccc(C(=O)/N=c2\sccn2C)c1	22900254	DELCPMNSVLYXOA-OWBHPGMISA-N	311.388	0.736	0	40	DCAB	
CCNC(=O)CN1CCN(Cc2cc(C)c(C(=O)OC)o2)CC1	25950399	GKDQMMYYXYLZEW-UHFFFAOYSA-N	323.393	0.628	0	40	DCAB	
C[C@H](NC(=O)Cn1nnc2ccccc2c1=O)[C@@H]1CCCO1	27881628	ZTHIZTQIQYMDCV-GWCFXTLKSA-N	302.334	0.475	0	40	DCAB	
CCNC(=O)[C@@H](C)NC(=O)/C=C/C(=O)N(C)Cc1ccccc1	32736770	FQVBFIXUMYQLAS-OCHBPSSRSA-N	317.389	0.842	0	40	DCAB	
NS(=O)(=O)c1ccc(NC[C@@H]2CCCO2)c(C(=O)O)c1	37302277	UIPGOVRYBLKCDS-QMMMGPOBSA-N	300.336	0.623	0	40	DCAB	
CS(=O)(=O)N1CCCC[C@H]1C(=O)N1CCC[C@H](C(=O)O)C1	37436514	ILTWONWNPCQWMI-QWRGUYRKSA-N	318.395	0.124	0	40	DCAB	
COc1ccc(S(=O)(=O)NC[C@H](C)N(C)C)cc1C(=O)O	38088259	ADHKBOBATCULSP-VIFPVBQESA-N	316.379	0.622	0	40	DCAB	
O=C([C@H]1CCCN(Cc2nnnn2C2CC2)C1)N1CCOCC1	40494071	SVGMPTJEZSPJTH-LBPRGKRZSA-N	320.397	0.079	0	40	DCAB	
Cc1nnnn1[C@H](Cc1cccc(F)c1)C(=O)N1CCOCC1	40540061	XUZTWUQAAJGEIA-CQSZACIVSA-N	319.340	0.763	0	40	DCAB	
CC(C)N1CCN(C(=O)[C@H]2CCCN(S(C)(=O)=O)C2)CC1	44909691	GHKNYCKZISMVEA-ZDUSSCGKSA-N	317.455	0.211	0	40	DCAB	
Cc1ccsc1CNC(=O)CN(C)[C@H]1CCS(=O)(=O)C1	45578201	OOXMTZLKPXRNBL-NSHDSACASA-N	316.448	0.792	0	40	DCAB	
Cc1csc(CNC(=O)CN(C)c2ncnc3[nH]cnc23)n1	56458191	BYGZOYNITFXNIX-UHFFFAOYSA-N	317.378	0.870	0	40	DCAB	
CN1C(=O)C(C)(C)c2cc(S(=O)(=O)NCCCO)ccc21	57280264	RTOKNDAAROEJAT-UHFFFAOYSA-N	312.391	0.601	0	40	DCAB	
CN(CC(=O)Nc1ccc2c(c1)CCO2)[C@@H]1CCS(=O)(=O)C1	58197968	KCNMJLUPFRFENG-CYBMUJFWSA-N	324.402	0.679	0	40	DCAB	
O=C1[C@H]2CCCN2C(=O)N1C[C@H](O)COCc1ccccc1	65552829	XGUGTMWPAWUBFT-UONOGXRCSA-N	304.346	0.991	0	40	DCAB	
CCNC(=O)CNC(=O)C(=O)Nc1cccc2ccc(C)nc12	65621588	GNNMRPMJKDUNPH-UHFFFAOYSA-N	314.345	0.734	0	40	DCAB	
CCc1nnc([C@@H](C)N2CCN(CC(=O)N3CCCC3)CC2)o1	69702132	OAZZTZJMTYLNRI-CYBMUJFWSA-N	321.425	0.933	0	40	DCAB	
Cc1nn(C)c(C)c1CCC(=O)N1CCN(CC(C)(C)O)CC1	69876357	KNKDBBDKNPIVEM-UHFFFAOYSA-N	322.453	0.885	0	40	DCAB	
CC1CCN(C[C@@H](O)Cn2nnc3ccccc3c2=O)CC1	71825033	ZIVQMNUMCFGFSB-CYBMUJFWSA-N	302.378	0.884	0	40	DCAB	
NS(=O)(=O)CCNC(=O)c1csc(-c2ccsc2)n1	71897891	SUTMGGZVQSECAX-UHFFFAOYSA-N	317.417	0.890	0	40	DCAB	
CC(C)c1nnc2n1CCN(CCCS(=O)(=O)N(C)C)C2	72253027	RZUJBYPFKMRSBA-UHFFFAOYSA-N	315.443	0.499	0	40	DCAB	
CC(=O)N[C@](C)(C(=O)N[C@H]1CCc2nc(C)cn2C1)C1CC1	72254881	ZNEWOCDCWBLWAK-BBRMVZONSA-N	304.394	0.927	0	40	DCAB	
CC(C)OCCS(=O)(=O)NCC(=O)Nc1ccccc1	72311356	FIXHRZZLADPCPF-UHFFFAOYSA-N	300.380	0.970	0	40	DCAB	
O=C(C[C@@H]1C(=O)Nc2ccccc21)NCCN1CCOCC1	74715172	ULOSTLGGNHKYNZ-ZDUSSCGKSA-N	303.362	0.561	0	40	DCAB	
O=C(C[C@@H]1C=CCC1)N[C@H]1CC(=O)N(CCN2CCOCC2)C1	75141577	FZKYQEIAQRWSLR-CABCVRRESA-N	321.421	0.392	0	40	DCAB	
CN(C)C(=O)[C@@H]1CCCN1C(=O)Cn1c(=O)[nH]c2ccccc21	79389822	AJIABRJDHALUKF-ZDUSSCGKSA-N	316.361	0.409	0	40	DCAB	
Cn1cc(N2CCN(C(=O)[C@@H](N)c3ccccc3)CC2=O)cn1	95971142	DWYYPJQZZSNIEV-HNNXBMFYSA-N	313.361	0.295	0	40	DCAB	
CN(C)c1cccc(NC(=O)CCC(=O)N2CCOCC2)n1	96006483	AZBNZCRTJKDQGG-UHFFFAOYSA-N	306.366	0.725	0	40	DCAB	
Cn1c(CNC(=O)NC[C@H]2CCCO2)nc2ccccc2c1=O	96013227	XBMGRXYITPESLX-LLVKDONJSA-N	316.361	0.912	0	40	DCAB	
Cc1ccc(N2C[C@@H]3COC[C@H](C(=O)N4CCCO4)[C@@H]3C2)nn1	96040808	SNXFPHIHKUXVBY-MCIONIFRSA-N	318.377	0.648	0	40	DCAB	
O=C(NC[C@@H]1Cn2nnc(-c3ccoc3)c2CO1)[C@@H]1CCOC1	96199212	KDCYHGMPLJVKTL-VXGBXAGGSA-N	318.333	0.590	0	40	DCAB	
O=C(NCC1CC1)[C@@H]1CCC2(CN(C(=O)c3ccno3)C2)O1	96239491	GJWNBMOFVUVUPP-NSHDSACASA-N	305.334	0.574	0	40	DCAB	
Cc1noc(C)c1CN1CCN(c2ccc3nnnn3n2)CC1	97054116	SFGMHNONRVMNDI-UHFFFAOYSA-N	314.353	0.446	0	40	DCAB	
CN1CCO[C@@H](CN(C(=O)[C@H]2CCOC2)c2nccs2)C1	108086867	LMTREDNPAVMVGJ-NWDGAFQWSA-N	311.407	0.843	0	40	DCAB	
NC(=O)CSC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2	113481620	LHKKDURBMJAYPF-UWVGGRQHSA-N	323.443	0.771	0	40	DCAB	
O=C(NCCn1c(=O)[nH]c2ccsc2c1=O)c1ccccn1	225805709	WQSQSLBLRNSGIN-UHFFFAOYSA-N	316.342	0.576	0	40	DCAB	
O=S(=O)(C1CCN(S(=O)(=O)C2CC2)CC1)N1CCCC1	252485095	GNLLUNUZNLJBSG-UHFFFAOYSA-N	322.452	0.369	0	40	DCAB	
CCS(=O)(=O)N1CC2(C1)OCC[C@H]2CCN1CCCC1=O	253493220	SOLYAGCNOXLFAS-GFCCVEGCSA-N	316.423	0.440	0	40	DCAB	
O=C(C1CC1)N1C[C@@H](O)[C@H](N2CCN(c3ccccc3)CC2)C1	257328624	XGLQSKABNFBQBG-IAGOWNOFSA-N	315.417	0.790	0	40	DCAB	
CC[C@@H](NC(C)=O)C(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	263586646	WMDSMJVFXWGPFJ-BFHYXJOUSA-N	317.389	0.709	0	40	DCAB	biogenic
CCN(CC)S(=O)(=O)c1ccc(OCC(=O)NC)cc1	408603493	KKSYWDAMCMQOHM-UHFFFAOYSA-N	300.380	0.842	0	40	DCAB	
CCCC(=O)N1CC2(C1)CN(CC1CC1)[C@H](C(=O)NC)CO2	575405454	IAQUZGJBRUBWGG-ZDUSSCGKSA-N	309.410	0.224	0	40	DCAB	
O=C1CC[C@@H](C(=O)N2CCN(c3ccc(C4CC4)nn3)CC2)N1	575607001	HUHXHNNSWHNLKN-ZDUSSCGKSA-N	315.377	0.281	0	40	DCAB	
O=C(Cn1ncccc1=O)NCc1nccnc1-c1cccnc1	575620193	QYFZHDZCMRIZBV-UHFFFAOYSA-N	322.328	0.412	0	40	DCAB	
Cc1cc(-c2noc(CNS(=O)(=O)N3CCCC3)n2)no1	585149282	FSAAAYXVRWQUTE-UHFFFAOYSA-N	313.339	0.463	0	40	DCAB	
Cn1ncnc1C1(O)CCN(c2ncnc3c2CCC3)CC1	1548488578	NJMFLJBAJODZFZ-UHFFFAOYSA-N	300.366	0.582	0	40	DCAB	
CC(C)N(C)CC(=O)N1C[C@H]2ON=C(C(=O)NC3CCC3)[C@H]2C1	1565544331	INGFJHLDZVHPAI-QWHCGFSZSA-N	322.409	0.209	0	40	DCAB	
O=C(c1cc[nH]n1)N1CCO[C@@]2(COCCN(CC3CC3)C2)C1	1565551847	WLFMPSSQYOSJPT-MRXNPFEDSA-N	320.393	0.363	0	40	DCAB	
Cc1ncnc(N2CCN(C(=O)c3cnccn3)CC2)c1F	1888844391	RECUPKIHSMUOIA-UHFFFAOYSA-N	302.313	0.677	0	40	DCAB	
CCS(=O)(=O)N1CCC[C@](C(=O)N(C)C)(n2cccn2)C1	2055772085	VLLHEEHNKXKDTM-ZDUSSCGKSA-N	314.411	0.112	0	40	DCAB	
O=C([C@H]1CN(c2ncncc2F)CCO1)N1CCSCC1	2086856785	NFDBRZBMHUVMFE-LLVKDONJSA-N	312.370	0.396	0	40	DCAB	
NC(=O)[C@H]1CCN(C(=O)NCCOc2ccc3c(c2)OCO3)C1	46942131	WJIRPQBDOGGAKM-JTQLQIEISA-N	321.333	0.311	0	40	DCAB	
CNC(=O)CSc1nnnn1-c1ccc(OC)c(OC)c1	415267	SGKWQMZGHKGVDN-UHFFFAOYSA-N	309.351	0.518	0	40	DCAB	
CN(C)c1ccc(C(=O)N2CCN([C@@H]3CCC[C@H]3O)CC2)cn1	78788805	RYRFODAAEWEMCI-HUUCEWRRSA-N	318.421	0.819	0	40	DCAB	
CNC[C@@H]1CCN(S(=O)(=O)c2cccc3nsnc23)C1	71145019	GWLOFKLYXOGTIB-VIFPVBQESA-N	312.420	0.921	0	40	DCAB	
O=C(NCCc1ccccn1)N1CCN(c2cnccn2)CC1	42963011	FPENWFONQFGBIU-UHFFFAOYSA-N	312.377	0.946	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1c2ccccc2C[C@@H]1C	20489265	FLEXLSPPKFDQAU-QMMMGPOBSA-N	321.358	0.512	0	40	DCAB	
NC(=O)[C@H]1CCN(C(=O)NCCc2ccc3c(c2)OCO3)C1	43889454	WAMGWLIAQNGTDJ-NSHDSACASA-N	305.334	0.475	0	40	DCAB	
CN1C(=O)N(CC(=O)NC[C@H]2CCCO2)C(=O)C12CCCCC2	10030591	AYZDHAJBIKAASH-GFCCVEGCSA-N	323.393	0.879	0	40	DCAB	
CCN1CCN([C@H]2CC(=O)N(c3ccccc3OC)C2=O)CC1	101274146	IEFQAGTWJCNUBK-AWEZNQCLSA-N	317.389	0.965	0	40	DCAB	
O=C1NC(=O)[C@@]2(CCN(C(=O)C[C@H]3CCc4ccccc43)C2)N1	72290743	LMYILKIKAJYZHT-PXAZEXFGSA-N	313.357	0.917	0	40	DCAB	
C[C@H](CNC(=O)NC[C@H](c1ccco1)N(C)C)N1CCOCC1	44949274	PIBVQLIEQPUJRY-ZIAGYGMSSA-N	324.425	0.902	0	40	DCAB	
O=C(Cn1cnnn1)NC[C@@H]1CCCN(Cc2ccccc2)C1	62231170	LVJNCIZYMBJUOO-HNNXBMFYSA-N	314.393	0.702	0	40	DCAB	
C[C@@H]1COCCN1C(=O)NC1CCN(c2ncccn2)CC1	45710570	PVZWXWNJXAIIQD-GFCCVEGCSA-N	305.382	0.876	0	40	DCAB	
COc1cc(S(=O)(=O)NCCO)ccc1Br	11566255	CIOSUPBMSNVMSH-UHFFFAOYSA-N	310.169	0.728	0	40	DCAB	
C[C@@]12CCC(=O)N1[C@@H](C(=O)NCCCn1cccn1)CS2	45936224	GSWVBXSZXAXAGA-BXUZGUMPSA-N	308.407	0.843	0	40	DCAB	
CC1(C)C(=O)OCCN1S(=O)(=O)c1ccc2c(c1)OCO2	12193315	HXMKFYAUTIFLMS-UHFFFAOYSA-N	313.331	0.741	0	40	DCAB	
Cc1cc(NC(=O)[C@@H](C)N2CCO[C@H](Cn3cccn3)C2)no1	69454096	ZNYKQTUSAOQICM-OLZOCXBDSA-N	319.365	0.908	0	40	DCAB	
CCCN1CCC(NC(=O)C(=O)Nc2c(C)nn(C)c2C)CC1	84755297	OWRAKTWQYNRYBL-UHFFFAOYSA-N	321.425	0.966	0	40	DCAB	
CCN(CC(=O)NC(=O)NC)C1CN(C(=O)OC(C)(C)C)C1	84761297	XMVSEUSYONRHFS-UHFFFAOYSA-N	314.386	0.383	0	40	DCAB	
COC(=O)CCNC(=O)Cn1nc2c(cc1=O)CCCCC2	95473297	DEWKQXULPBGYAW-UHFFFAOYSA-N	307.350	0.192	0	40	DCAB	
O=S(=O)(O)c1cncc(Br)c1N1CCNCC1	72210944	UYYHQWATYXIOPG-UHFFFAOYSA-N	322.184	0.500	0	40	DCAB	
O=C(NC[C@@H]1CCS(=O)(=O)C1)c1ccc2nsnc2c1	42383733	MDQBERRKXNPXIP-QMMMGPOBSA-N	311.388	0.856	0	40	DCAB	
CCn1nnc2c1[C@H](COC)CN(C(=O)c1cnc(C)cn1)C2	96045511	RORHSOHGNOPXLN-NSHDSACASA-N	316.365	0.782	0	40	DCAB	
Cn1nc2c(cc1=O)CN(C(=O)C(F)(F)C1(O)CCC1)CC2	95449858	VHJVPURGGFQMFK-UHFFFAOYSA-N	313.304	0.215	0	40	DCAB	
COCC(=O)N[C@@H]1CCc2c(ccc(=O)n2CCN(C)C)C1	96189653	HHAPAKSKPRRYOT-CYBMUJFWSA-N	307.394	0.030	0	40	DCAB	
CN(C(=O)c1ccnn1C)[C@@H]1CCC[C@@H](N2CCCC2)[C@@H]1O	257268529	MMCWYSJOFRVJGN-UMVBOHGHSA-N	306.410	0.870	0	40	DCAB	
O=C(Cn1cccn1)N1CCOC[C@H]1CCc1cnccn1	257241354	HXTPLYLFALTUNB-CQSZACIVSA-N	301.350	0.533	0	40	DCAB	
CNC(=O)CC[C@]1(O)CCCN(C(=O)c2ccc(C)nc2)C1	585276280	FPYRGHSTOJSOAV-MRXNPFEDSA-N	305.378	0.883	0	40	DCAB	
C[C@@H]1C[C@@H]1C(=O)N1Cc2cncn2[C@@H](C(=O)NCC2CC2)C1	585096080	ZOIGSACTCONWOY-DDTOSNHZSA-N	302.378	0.949	0	40	DCAB	
C[C@@H](C(=O)NCc1ccc(N2CCOCC2)nc1)n1cccn1	28514632	UXSSPROBOIPKTJ-ZDUSSCGKSA-N	315.377	0.992	0	40	DCAB	
Nc1cnn(C2CCCC2)c1C(=O)NCCN1CCOCC1	685936156	HUXNLTGPICIZLZ-UHFFFAOYSA-N	307.398	0.642	0	40	DCAB	
COC(=O)c1cc(NC(=O)C(=O)NC[C@H](C)O)c(F)cc1F	48664055	LBJTZMIKCMFCNK-LURJTMIESA-N	316.260	0.187	0	40	DCAB	
C[C@H]1CN(C(=O)/C=C/c2ccc(OCC(N)=O)cc2)CCO1	54214933	KQQLWWXZSLOTLZ-NTYUQYKDSA-N	304.346	0.811	0	40	DCAB	
CN([C@@H]1CCCN(c2ncnc3[nH]cnc23)C1)S(C)(=O)=O	78401023	DJAVBAOJOBKXEE-SECBINFHSA-N	310.383	0.213	0	40	DCAB	
C[C@H](O)CN1CCN(C(=O)c2ccc3nsnc3c2)CC1	85436803	OXDSVXRZUMHBAX-JTQLQIEISA-N	306.391	0.830	0	40	DCAB	
CCOc1nc(C)c(NC(=O)c2ccc(=O)n(C)n2)c(C)n1	585493318	MXKNNPYUHUPYJI-UHFFFAOYSA-N	303.322	0.838	0	40	DCAB	
COC(=O)CN1C(=O)/C(=C/c2ccc(O)c(OC)c2)NC1=S	8112433	JBSROOGFGBPQII-UITAMQMPSA-N	322.342	0.631	0	40	DCAB	
COc1ccc(CN2CCO[C@@H](C(=O)N3CCOCC3)C2)cc1	1889124886	FRNPLAFCWYVPKE-MRXNPFEDSA-N	320.389	0.755	0	40	DCAB	
O=C([C@@H]1CN(c2ccn3nccc3n2)CCO1)N1CCCCC1	2086860412	QDLPPQDRNYAKJT-ZDUSSCGKSA-N	315.377	0.947	0	40	DCAB	
Cn1cc(C(=O)NCCn2nc(-c3ccco3)ccc2=O)nn1	38489100	PPWKWTKKCXDUFM-UHFFFAOYSA-N	314.305	0.062	0	40	DCAB	
CSc1nc2n(n1)[C@@H](c1cc(C)nn1C)C(C(N)=O)=C(C)N2	20606610	DACTZAXGBHLWOR-JTQLQIEISA-N	319.394	0.816	0	40	DCAB	
Cc1nc(N2CCC(N3CC[C@H](O)C3)CC2)c2cnn(C)c2n1	853966299	SFNVQHKUYQGBMC-ZDUSSCGKSA-N	316.409	0.707	0	40	DCAB	
C[C@H](NC(=O)c1nccnc1N)c1ccc(S(C)(=O)=O)cc1	21415909	QJEHBZJGFBTBCM-VIFPVBQESA-N	320.374	0.953	0	40	DCAB	
COC(=O)C1=NN[C@@]2(C)C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12	382333	MJVRDYGXWVKTPB-YMTOWFKASA-N	321.720	0.720	0	40	DCAB	
O=C(COc1ccc2c(c1)CCC2)OCC(=O)N1CCNC1=O	5229974	LHOLOWMQABWJCY-UHFFFAOYSA-N	318.329	0.649	0	40	DCAB	
C[C@@H](O)Cn1c(N2CCC[C@@H](C)C2)nc2c1c(=O)[nH]c(=O)n2C	7425770	HCCSGHREVNYPGU-NXEZZACHSA-N	321.381	0.040	0	40	DCAB	
Cc1nc(C)c(C(=O)OCc2nc(N)nc(N(C)C)n2)s1	9114456	WJNUNMUVQHKKCX-UHFFFAOYSA-N	308.367	0.950	0	40	DCAB	
Cn1c(=O)c2cc(C(=O)NC3CCCC3)cnc2n(C)c1=O	12818350	DAXPUQCVTBRCFD-UHFFFAOYSA-N	302.334	0.305	0	40	DCAB	
Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)OCCO2	14253080	PGUMIWPRZOOMRB-UHFFFAOYSA-N	315.395	0.565	0	40	DCAB	
O=C([C@@H]1CCCO1)N1CCC[C@H]1c1ncc2c(n1)CCNC2	19292340	MRSKOBZLDXWAHG-KBPBESRZSA-N	302.378	0.965	0	40	DCAB	
O=CN1CCN(C(=O)c2cccc(CN3CCOCC3)c2)CC1	20491022	BTEXXALXHAFAMP-UHFFFAOYSA-N	317.389	0.433	0	40	DCAB	
C[C@@H](CNS(=O)(=O)c1cc(F)cc(F)c1)N1CCOCC1	30338123	BTPQVKLAOXKLFS-JTQLQIEISA-N	320.361	0.964	0	40	DCAB	
COc1ccc(NC(=O)C(=O)NCCn2ccc(C)n2)cn1	40266967	CCWLPVTXRWZIIV-UHFFFAOYSA-N	303.322	0.350	0	40	DCAB	
C[C@@H](O)CNC(=O)C(=O)Nc1cccc(Br)c1	42645788	RZRFACYHWKIPEQ-SSDOTTSWSA-N	301.140	0.885	0	40	DCAB	
C[C@@H]1CN(C(=O)CN2CCN(c3nccs3)CC2)CCO1	44894432	DSWGBTLKOBXDHT-GFCCVEGCSA-N	310.423	0.512	0	40	DCAB	
CC1(C)NC(=O)N(CCN2CCN(CC(F)(F)F)CC2)C1=O	45736422	LQHZMRROSAJAMS-UHFFFAOYSA-N	322.331	0.497	0	40	DCAB	
C[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCOCC1	46869735	FMIZSSGQUMFBPB-SNVBAGLBSA-N	316.354	0.351	0	40	DCAB	
O=C(Nc1cc(C(F)(F)F)c[nH]c1=O)[C@H]1CCS(=O)(=O)C1	47502050	FIKWPUONUYIIAQ-LURJTMIESA-N	324.280	0.767	0	40	DCAB	
CCN1CCN(C(=O)Cn2nc(-c3cccs3)oc2=O)CC1	55169649	QOYYJFVDKRIYDP-UHFFFAOYSA-N	322.390	0.729	0	40	DCAB	
Cc1cc(N(C)C)nc(NCCNC(=O)c2ncccn2)n1	56906808	HEOYBHOGXVSUHO-UHFFFAOYSA-N	301.354	0.483	0	40	DCAB	
CC(=O)c1cccc(NC(=O)NC[C@@H](O)CN2CCCC2=O)c1	58331594	REVYSZGZCUEBPR-CQSZACIVSA-N	319.361	0.994	0	40	DCAB	
Cc1cc(C)n([C@H](C)C(=O)NCCS(=O)(=O)N(C)C)n1	67921288	VLBJZIBTXZSAAW-LLVKDONJSA-N	302.400	0.069	0	40	DCAB	
C[C@@H](C(=O)N1CCN(C[C@@H](O)C(C)(C)C)CC1)n1ccnc1	69770362	BHIJCXRBSFKNMR-UONOGXRCSA-N	308.426	0.995	0	40	DCAB	
COc1cccc(NC(=O)C[C@H](CN(C)CCO)C(=O)O)c1	70666384	GPDSAFDUGCWDPI-LLVKDONJSA-N	310.350	0.649	0	40	DCAB	biogenic
CNc1nc([C@@H]2CCN(C(C)=O)C2)nc2c1CN(C(C)=O)CC2	72376484	WOHFMWSVBSJGSD-GFCCVEGCSA-N	317.393	0.759	0	40	DCAB	
Nc1ccc(C[C@H]2CCCN(S(=O)(=O)c3cn[nH]c3)C2)nn1	72387392	DHVWXZCZESEPRO-SNVBAGLBSA-N	322.394	0.425	0	40	DCAB	
CC(=O)N1CCC(CN2CCO[C@@H](c3nc(C)n[nH]3)C2)CC1	76048413	PNEDSASPKBCAJK-CQSZACIVSA-N	307.398	0.745	0	40	DCAB	
CNS(=O)(=O)CC(=O)N[C@@H]1C[C@H]1c1cccc(F)c1F	83613585	GDFINXVOAHELGV-WCBMZHEXSA-N	304.318	0.486	0	40	DCAB	
CCOCCNC(=O)Cn1cc(I)cn1	84506336	YGVRNFVQGCHSCK-UHFFFAOYSA-N	323.134	0.640	0	40	DCAB	
O=C(CCC(=O)N1CCN2C(=O)NC(=O)[C@@H]2C1)c1cccs1	95407664	FHEMOUJZZFZAFV-VIFPVBQESA-N	321.358	0.474	0	40	DCAB	
CN(C)C(=O)[C@@H]1CCO[C@@H]2CCN(c3ncc(F)cn3)C[C@H]21	96043308	JXSKJCDYOYHASF-FRRDWIJNSA-N	308.357	0.935	0	40	DCAB	
CC(=O)Nn1c(C)cc(CN2CCN3CCN(C)C[C@H]3C2)c1C	106258562	ZSPIIEBXSOIWKN-KRWDZBQOSA-N	319.453	0.627	0	40	DCAB	
C[C@H](C(=O)NS(=O)(=O)C1CCC1)N(C)CC(F)(F)F	225603640	SGTZPTDRYGSKGJ-SSDOTTSWSA-N	302.318	0.868	0	40	DCAB	
CN(C)C(=O)CNC(=O)[C@@]1(C)CC(c2ccc(F)cc2)=NO1	226747137	OYGSGHUSVLAUQD-OAHLLOKOSA-N	307.325	0.913	0	40	DCAB	
CNC(=O)[C@@H]1CN(C)CCN1C(=O)c1cccc(N(C)C)c1	257262926	LNQULSDBLUNXLW-AWEZNQCLSA-N	304.394	0.255	0	40	DCAB	
CNC(=O)[C@@H]1CN(C)CCN(C(=O)Cc2ccccc2C)C1	257272813	NDZDRAZVMOCISB-OAHLLOKOSA-N	303.406	0.674	0	40	DCAB	
CNc1cc([C@@H]2CCCN2C(=O)CN2CCOCC2)nc(C)n1	257292157	QKFXOFNGSHBTBI-AWEZNQCLSA-N	319.409	0.822	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(=O)c2ccc(C)nc2)CCN1C(C)C	257292268	QKSQJNSLBQBGIT-AWEZNQCLSA-N	304.394	0.671	0	40	DCAB	
CO[C@H]1CN(C(=O)c2ccc3[nH]nnc3c2)C[C@@]12CCCO2	257296388	RCPGFMBEPOVUMM-ZFWWWQNUSA-N	302.334	0.978	0	40	DCAB	
CCn1cc(C(=O)N2CCO[C@H](c3cc(O)nc(C)n3)C2)cn1	257306226	STJNKECPTGBYQM-ZDUSSCGKSA-N	317.349	0.921	0	40	DCAB	
O=C1CO[C@H]2CN(c3ncccn3)C[C@@H]2N1C1CCOCC1	257330913	XQOSWRQWHCSNIQ-STQMWFEESA-N	304.350	0.072	0	40	DCAB	
COC(=O)[C@H](O)C(C)(C)NS(=O)(=O)c1ccc(F)c(F)c1	276887367	CXNACPCZUDOHDX-JTQLQIEISA-N	323.317	0.556	0	40	DCAB	
Cn1cc(-c2cnc3n2CCN(C(=O)c2ccn(C)n2)C3)cn1	306124178	BIHMEOONXWRDMB-UHFFFAOYSA-N	311.349	0.673	0	40	DCAB	
CCNC(=O)CN(CC)S(=O)(=O)CCOCC1CCCC1	416375138	SLWCAYDKEPCTLL-UHFFFAOYSA-N	320.455	0.981	0	40	DCAB	
CO[C@@H]1COCC[C@H]1CC(=O)N1CCC(n2cnnc2O)CC1	566458748	ZHZDAJQHLRHJHJ-WCQYABFASA-N	324.381	0.589	0	40	DCAB	
Cc1noc(C)c1CN1C[C@]2(CCCN(C[C@H](O)CO)C2)C1=O	585099613	SHDKQCINRXSAGN-XJKSGUPXSA-N	323.393	0.069	0	40	DCAB	
CNC(=O)CC[C@]1(OC)CCCN(C(=O)c2cncc(O)c2)C1	585278402	SMATYHCVWWSCIW-MRXNPFEDSA-N	321.377	0.935	0	40	DCAB	
CN1CCCc2cc(C(=O)NC[C@@H]3COC[C@@H](O)[C@H]3O)ccc21	643585239	XNXCERSPYGFERM-BMFZPTHFSA-N	320.389	0.167	0	40	DCAB	
CC1(C)C[C@]2(CCCN2C(=O)c2ccnnc2)[C@H](CC(N)=O)O1	643585923	CZYAOLMLNRCZSM-BLLLJJGKSA-N	318.377	0.894	0	40	DCAB	
COCCN1CCCC2(CCN(C(=O)c3cc[nH]n3)CC2)C1=O	1565545246	YIGXRQQGSIGXCK-UHFFFAOYSA-N	320.393	0.901	0	40	DCAB	
CCOCc1nn(C)c2c1CN(C(=O)[C@@H]1[C@H]3COC[C@H]31)CC2	1565547272	HVCQFMJNIBXOGG-JYAVWHMHSA-N	305.378	0.734	0	40	DCAB	
CN(C)CC(=O)N1CC[C@]2(C1)CN(c1ccccc1)C(=O)CO2	2037840235	JWEWSUMFPONEMK-KRWDZBQOSA-N	317.389	0.583	0	40	DCAB	
COC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2[C@H]1c1ccncc1	8581643	DKEZNBUOSFVVEK-LLVKDONJSA-N	313.313	0.946	0	40	DCAB	
CCCn1c(SCC(=O)NC[C@H]2CCCO2)n[nH]c1=O	9593996	UHGBUUZPKAWWQO-SECBINFHSA-N	300.384	0.369	0	40	DCAB	
COCCN1CC2=C(C1=O)[C@H](c1ccccc1F)NC(=O)N2	12346632	UHQZTBOAIWGFNU-ZDUSSCGKSA-N	305.309	0.922	0	40	DCAB	
C[C@]12CN(S(C)(=O)=O)C[C@H]1C(=O)Nc1ccccc1C(=O)N2	19576369	LAECZZDNNDDEBY-HZMBPMFUSA-N	323.374	0.019	0	40	DCAB	
COC(=O)[C@H](C)N(C(=O)CC(C)C)[C@H]1CCS(=O)(=O)C1	32641383	MPERIGVYAMBWLN-QWRGUYRKSA-N	305.396	0.610	0	40	DCAB	
CN(CCCNC(=O)[C@@]1(C)CC1(Cl)Cl)S(C)(=O)=O	32915125	AMNNNYMACMJTHN-SECBINFHSA-N	317.238	0.968	0	40	DCAB	
COCC(=O)N1CCN(Cc2nc3cc(OC)ccc3[nH]2)CC1	38670662	DTGOSWXYYWAREE-UHFFFAOYSA-N	318.377	0.862	0	40	DCAB	
COc1ccc(C)cc1NC(=O)CNC(=O)CCn1cncn1	40493933	BUMSZXWDKPIRGN-UHFFFAOYSA-N	317.349	0.740	0	40	DCAB	
Cn1cc(S(=O)(=O)NCCCN2CCCCCC2)cn1	40527970	MJQKBGNMMPIBFE-UHFFFAOYSA-N	300.428	0.965	0	40	DCAB	
COc1cccc(NC(=O)[C@H](C)Sc2nnc(O)[nH]c2=O)c1	41606007	JSQSHVXIKUDBNR-ZETCQYMHSA-N	322.346	0.998	0	40	DCAB	
CCN1CCN([C@H](C)CNC(=O)Nc2cc(C)nn2C)CC1	43432488	NNFVTGRCAUSPEK-CYBMUJFWSA-N	308.430	0.876	0	40	DCAB	
CNC(=O)CN1CCC(NCc2cccc3c2OCCO3)CC1	48353668	OTFCFNDSVKVAMX-UHFFFAOYSA-N	319.405	0.758	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)c1cnsn1	53027785	FWLHRAZJXRUYJO-QMMMGPOBSA-N	304.397	0.082	0	40	DCAB	
COCCN(CCOC)CCN1C(=O)c2ccccc2C1=O	58010592	NZNGPWSBLPRXDL-UHFFFAOYSA-N	306.362	0.877	0	40	DCAB	
CN(C)CCN(CCCc1ccccc1)C(=O)Cn1cnnn1	66946267	JMSHKMGIYJNREY-UHFFFAOYSA-N	316.409	0.696	0	40	DCAB	
C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCN(C)CC1	69131529	FRLAMFHFLNRVJR-GFCCVEGCSA-N	311.407	0.127	0	40	DCAB	
CN(CC(N)=O)CC1CCN(C[C@H](O)c2ccccc2)CC1	69490238	JPBVRSNJXQTSKL-INIZCTEOSA-N	305.422	0.849	0	40	DCAB	
CC[C@@H]1CN(CC(=O)NCc2ccccn2)CCN1CCOC	69842250	UGEJHJYQTDEJGM-MRXNPFEDSA-N	320.437	0.740	0	40	DCAB	
c1nc(CN2CCN(c3ccc4nncn4n3)CC2)cs1	69878538	UBLLWYNYRTWUHP-UHFFFAOYSA-N	301.379	0.903	0	40	DCAB	
O[C@H](COC[C@@H]1CCCO1)CN1CCC[C@H]1Cn1cccn1	69893048	KRSKZRVPBPTOCK-JYJNAYRXSA-N	309.410	0.904	0	40	DCAB	
CC(C)N1CCO[C@H](CN2CCN(Cc3nccn3C)CC2)C1	69947187	CMYBWIBFRRMUTG-MRXNPFEDSA-N	321.469	0.647	0	40	DCAB	
CNC[C@H]1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)C1	71144705	CJRSVRKIAVSHKK-LLVKDONJSA-N	314.407	0.934	0	40	DCAB	
CCOC(=O)C[C@@H](c1cnn(C)c1)c1oc(CO)cc(=O)c1O	72324578	HJGKCHPONZSXHS-NSHDSACASA-N	322.317	0.656	0	40	DCAB	biogenic
Cc1nc([C@@H]2CN(S(C)(=O)=O)CCO2)cc(N(C)C)n1	72387721	NWEWBRYUSFPDNE-NSHDSACASA-N	300.384	0.184	0	40	DCAB	
Cc1nc(CN2CCN([C@@H](C(N)=O)c3ccccc3)CC2)no1	74311217	QBSUXZJENPMYTP-OAHLLOKOSA-N	315.377	0.722	0	40	DCAB	
Cn1cccc1[C@@H](O)CNC(=O)C(=O)NCCc1ccccc1	75155145	NRBIRDZVXUBDHB-HNNXBMFYSA-N	315.373	0.534	0	40	DCAB	
CC1(C)CN=C(N2CCN(C[C@@H](O)Cn3cccn3)CC2)S1	95409816	DCFFHVSIONJCPS-CYBMUJFWSA-N	323.466	0.743	0	40	DCAB	
Cc1noc([C@@]23CCO[C@@H]2CCN(C(=O)c2cnccn2)C3)n1	96038736	WWWKNTNJPBVKKA-IUODEOHRSA-N	315.333	0.741	0	40	DCAB	
CN(C)CCN1CCOC[C@@]2(C1)CN(Cc1ccoc1)CCO2	96049773	JIUNUQRVJMOAQR-QGZVFWFLSA-N	323.437	0.744	0	40	DCAB	
O=C([C@H]1CO[C@@H]2CN(Cc3cccnc3)C[C@@H]21)N1CCCO1	96219433	HGGYCZZBRFVYNO-QLFBSQMISA-N	303.362	0.692	0	40	DCAB	
O=C(CCO)N1CC[C@@]2(C[C@@H](Nc3ncccc3F)CO2)C1	96220105	HUJXDOXXTXMLSI-IAQYHMDHSA-N	309.341	0.775	0	40	DCAB	
CCN1CCN(C)C2(CCN(C(=O)c3cc[nH]n3)CC2)C1=O	96230045	SIRFUMYFLOYEAC-UHFFFAOYSA-N	305.382	0.178	0	40	DCAB	
CS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]c2=O)CC1	97201272	ZDIPRFRDSKTPNX-UHFFFAOYSA-N	322.390	0.000	0	40	DCAB	
COCC(=O)N1CC[C@@H](N(C)Cc2cccnc2)C[C@@H]1C(=O)O	107214563	LCZLOIUGXBTNBX-ZIAGYGMSSA-N	321.377	0.604	0	40	DCAB	
CCOC[C@H]1CCS(=O)(=O)C12CN(Cc1cnn(C)c1)C2	248117679	JARIIXMROSJLJN-CYBMUJFWSA-N	313.423	0.446	0	40	DCAB	
CC(=O)N[C@H]1CCN(C(=O)Cc2c(C)noc2C)CC[C@@H]1O	257216518	CUVUOMYTLVOJGA-KBPBESRZSA-N	309.366	0.322	0	40	DCAB	
CC(=O)N1CCO[C@](C)(C(=O)NCCc2nc(C)cs2)C1	257269461	MQAHSVMYFAQFHH-AWEZNQCLSA-N	311.407	0.748	0	40	DCAB	
CC(=O)N1CCN(C(=O)Cc2ccccc2F)C[C@@H](C(N)=O)C1	257307401	SYMKFJJCZWFGCT-ZDUSSCGKSA-N	321.352	0.160	0	40	DCAB	
Cn1cccc1C(=O)N1CCOC[C@@H](Cc2cc(O)ncn2)C1	257333591	YCEWUVLCSWPISG-LBPRGKRZSA-N	316.361	0.852	0	40	DCAB	
CCS(=O)(=O)CCN1Cc2ccnn2[C@H](CCOC)C1	306128494	HCAKUEMGEOVSIN-CYBMUJFWSA-N	301.412	0.711	0	40	DCAB	
O=C(c1ccc(Cl)cc1)N1C[C@@H]2COCCN2C2(CNC2)C1	604381825	QHERMPXVXCTFBA-CQSZACIVSA-N	321.808	0.839	0	40	DCAB	biogenic,in-vitro
CN1C(=O)[C@@H]2CN(c3ncc(Br)cn3)C[C@@H]2C1=O	866164091	OYWRVYFCJANICI-OCAPTIKFSA-N	311.139	0.290	0	40	DCAB	
COCCN1CC[C@@]2(CCCN(C(=O)c3cc[nH]n3)CC2)C1=O	1565544219	GIUKRHWYPLYNOU-INIZCTEOSA-N	320.393	0.901	0	40	DCAB	
Cn1cccc(C(=O)NCC2(N3CCOCC3)CCC2)c1=O	1888834268	OOMLAPYVOQERSP-UHFFFAOYSA-N	305.378	0.370	0	40	DCAB	
O=C([C@@H]1CN(c2nnc(C3CC3)s2)CCO1)N1CCOCC1	1889108784	LJEBVBKDSVPPJQ-NSHDSACASA-N	324.406	0.480	0	40	DCAB	
CSc1nc(C)cc(N2CCN(S(C)(=O)=O)CC2)n1	1889128726	RPUXEYLGTHGIMS-UHFFFAOYSA-N	302.425	0.589	0	40	DCAB	
CNC(=O)C[C@H]1C[C@H]2CN(C(=O)c3csc(C)n3)C[C@H]2O1	2055714882	WNLFICIWGQLVHS-HOSYDEDBSA-N	309.391	0.817	0	40	DCAB	
Cc1cncc(N2CCO[C@H](C(=O)N3CCSCC3)C2)n1	2086883025	VSEDODXKFIIWIL-LBPRGKRZSA-N	308.407	0.566	0	40	DCAB	
COC(=O)CC[C@@H](C(=O)OC)N1C(=O)c2ccccc2C1=O	3623488	AGWBTFOIAUGNNH-NSHDSACASA-N	305.286	0.777	0	40	DCAB	
CCn1c(C)cn2c3c(=O)n([C@H](C)C(C)=O)c(=O)n(C)c3nc12	4314182	MIQRHASVNRVFGX-SECBINFHSA-N	317.349	0.628	0	40	DCAB	
O=C(N[C@H]1CC(=O)N(c2ccccc2)C1)N1CCC(O)CC1	4359847	YKFLKFYXXFYICO-LBPRGKRZSA-N	303.362	0.958	0	40	DCAB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(c1ccccc1)c1ccccc1	4962318	WFEHCZZKICVZRS-VDHUWJSZSA-N	318.369	0.254	0	40	DCAB	
COCCN(CCOC)C(=O)Cc1n[nH]c(=O)c2ccccc12	6657616	LJTQUPIIIFKXGG-UHFFFAOYSA-N	319.361	0.587	0	40	DCAB	
COc1ccc(CN2C(=S)N[C@H]3CS(=O)(=O)C[C@H]32)cc1	13692409	IJCAPWMYIMIKMW-NWDGAFQWSA-N	312.416	0.551	0	40	DCAB	
Cc1cc(C(F)F)nn1CC(=O)N[C@H](C)CN1CCOCC1	22239210	JNXMXOWXEAASNA-SNVBAGLBSA-N	316.352	0.966	0	40	DCAB	
CCC(=O)N1CCN(Cc2nnnn2-c2ccc(F)cc2)CC1	23232063	FLUMACYYIPFDIL-UHFFFAOYSA-N	318.356	0.856	0	40	DCAB	
CC(=O)NCCNc1ccc(S(=O)(=O)N2CCCC2)cn1	23641001	GKJUSILYQUWXPC-UHFFFAOYSA-N	312.395	0.414	0	40	DCAB	
CN(CCn1nc2ccccn2c1=O)CC(=O)N1CCCC1	26909750	CKPGYRIXQYCRLO-UHFFFAOYSA-N	303.366	0.050	0	40	DCAB	
NC(=O)[C@H]1CC(C(=O)NCc2ccccn2)=NN1c1ccccc1	29435509	HZKREMZLEYODJN-OAHLLOKOSA-N	323.356	0.818	0	40	DCAB	
COC(=O)CCN1C(=O)CS[C@@]12C(=O)Nc1ccccc12	32594711	GHNVAUCENZCURG-AWEZNQCLSA-N	306.343	0.930	0	40	DCAB	
Cc1cccc(C(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)n1	43647779	JVNPYEIFEWPVAB-ZDUSSCGKSA-N	323.418	0.335	0	40	DCAB	
C[C@@H](C(=O)NCCOc1ccc2c(c1)OCO2)S(C)(=O)=O	44953842	PAXFONRJMHGCBA-VIFPVBQESA-N	315.347	0.343	0	40	DCAB	
COC(=O)C(C)(C)NC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1	46217146	XFGHGAPRIAPLCG-SNVBAGLBSA-N	308.334	0.696	0	40	DCAB	
CN(CC(N)=O)CC(=O)Nc1ccc(Br)cn1	47628523	LQLXEAMVTAQTJI-UHFFFAOYSA-N	301.144	0.200	0	40	DCAB	
C[C@@H]1CCCC[C@H]1OCCNC(=O)Cn1nc(O)ccc1=O	48290497	JFJKNMAURPPISR-VXGBXAGGSA-N	309.366	0.660	0	40	DCAB	
Cc1n[nH]cc1CNC(=O)Cn1c(=O)[nH]c2ccccc2c1=O	51382350	BDGOKYNZLHLAGQ-UHFFFAOYSA-N	313.317	0.038	0	40	DCAB	
C[C@H]1CN(C(=O)c2ccccc2CN2C(=O)CNC2=O)CCO1	58429172	XDAYNSSYDMXSKF-NSHDSACASA-N	317.345	0.599	0	40	DCAB	
CC(=O)N1CCN(C(=O)NC[C@H]2Cc3ccccc3O2)CC1	65440755	DHZGROXLGIYYND-CQSZACIVSA-N	303.362	0.864	0	40	DCAB	
CN(C)S(=O)(=O)CCCN1CCC[C@@H]1Cn1cncn1	70015579	QOHOXMHULABZFG-GFCCVEGCSA-N	301.416	0.024	0	40	DCAB	
Cn1cc(C(=O)NC[C@@H](Cc2ccc(F)cc2)C(N)=O)cn1	71826725	WMQQVLPLVSWBOR-LLVKDONJSA-N	304.325	0.633	0	40	DCAB	
C[C@@H](C(=O)O)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1O2	72326744	YLNQQEFNRRXEJU-QFYYESIMSA-N	318.329	0.991	0	40	DCAB	
Cc1cnc(C[C@H]2COCCN(C(=O)c3cncnc3)C2)cn1	72388233	CTGWQQNRTJPDMS-CYBMUJFWSA-N	313.361	0.906	0	40	DCAB	
O[C@@]1(CN2CCC(OCc3ccccn3)CC2)CNCCOC1	77357661	FNGLIJILJSXZCP-QGZVFWFLSA-N	321.421	0.414	0	40	DCAB	
CN(CCNS(C)(=O)=O)C(=O)CSc1ccccc1	78694729	WEYCHSIAFQCBGC-UHFFFAOYSA-N	302.421	0.786	0	40	DCAB	
CN(CCO)C[C@H]1COCCN1C(=O)c1ccc2c(c1)OCO2	85469862	XITVETHKDNPRPB-ZDUSSCGKSA-N	322.361	0.180	0	40	DCAB	
COc1ccc(C2=CCN(C(=O)[C@H]3CNC(=O)N3)CC2)cc1	89438973	PGTHBOVIFMKJKY-CQSZACIVSA-N	301.346	0.992	0	40	DCAB	
Cc1nn(C)c(C)c1S(=O)(=O)NC[C@H](O)Cc1ccccc1	89512379	SIIVILJDFMISOF-CQSZACIVSA-N	323.418	0.919	0	40	DCAB	
C[C@H](NC(=O)NCCN1CCCCCC1=O)c1nncn1C	89913973	GKWQHCDCODZWLY-NSHDSACASA-N	308.386	0.578	0	40	DCAB	
C[C@@]1(C(=O)N2CCO[C@@H](C(N)=O)C2)CCCc2ccccc21	89919407	FDAWSYHWLUKXGS-RHSMWYFYSA-N	302.374	0.993	0	40	DCAB	
CCC[C@H](NC(=O)[C@@H]1CNC(=O)N1)c1nnc2ccccn12	89949784	XJIWMKYUHRZZTD-UWVGGRQHSA-N	302.338	0.368	0	40	DCAB	
Cc1cc(F)ccc1C(=O)NC[C@@H](Cc1cnn(C)c1)C(N)=O	95450668	QKPKQMOWOOWBEN-GFCCVEGCSA-N	318.352	0.942	0	40	DCAB	
CNC(=O)[C@@H]1CCC[C@@H]1NC(=O)c1ccc(-n2ccnc2)nc1	95451865	KSJHMKIFSAIGHW-OLZOCXBDSA-N	313.361	0.912	0	40	DCAB	
CC(C)C(=O)N1CCN(C(=O)N(C)C)C[C@]2(CC(=O)N(C)C2)C1	96036084	IZWHOSFCYHRRCL-INIZCTEOSA-N	324.425	0.317	0	40	DCAB	
CC(=O)N1CCO[C@@H]2CN(C(=O)Cc3ccccn3)CC[C@@H]2C1	96082394	OLCPOTHXDQMTJF-GDBMZVCRSA-N	317.389	0.720	0	40	DCAB	
O=C(CC1CC1)NC[C@]12COC[C@H]1CN(c1ncccn1)C2	96108422	KZSUUAJDLHYLSC-CJNGLKHVSA-N	302.378	0.846	0	40	DCAB	
CN(C)C(=O)N[C@@H]1CCO[C@]2(CCN(Cc3cnn(C)c3)C2)C1	96209226	TUPZJBXCUCTUKK-GDBMZVCRSA-N	321.425	0.815	0	40	DCAB	
O=C(NC1CC1)c1ncn2c1CNS(=O)(=O)c1ccccc1-2	96266071	HGLFXJLOCVCIGF-UHFFFAOYSA-N	318.358	0.556	0	40	DCAB	
COc1ccccc1[C@@H](CNC(=O)CN1C(=O)CCC1=O)OC	96384487	UICQFKCMRCKNKP-CYBMUJFWSA-N	320.345	0.648	0	40	DCAB	
CNC(=O)c1cccc(N2CCN(C[C@H]3CCCO3)CC2)n1	96453206	CPEQXLISHODHMM-CYBMUJFWSA-N	304.394	0.742	0	40	DCAB	
CS(=O)(=O)N1CCO[C@H]2CCN(Cc3ccncc3)C[C@@H]21	108535305	VCWRJUAASAUJAV-KBPBESRZSA-N	311.407	0.316	0	40	DCAB	
O[C@H](CN1CCn2c(nnc2C(F)(F)F)C1)Cn1cccn1	172657207	WUCRBXBOGGGEQP-SECBINFHSA-N	316.287	0.370	0	40	DCAB	
CCOC(=O)[C@]1(N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(OC)cc1	218070748	OXDQWDHQDGRIMI-SGMGOOAPSA-N	313.375	0.466	0	40	DCAB	
Cn1c(=O)[nH]c2c(c1=O)C=NCN2C(=O)c1ccc(F)cc1	226820445	CSBGSTIMPPNIHE-UHFFFAOYSA-N	302.265	0.250	0	40	DCAB	
CNc1nc([C@H]2CCCN2C(C)=O)nc2c1CN(CCO)CC2	257238098	HJPCCYDWJZXINZ-CQSZACIVSA-N	319.409	0.552	0	40	DCAB	
CN(C[C@]1(O)CCN(c2ccccn2)C1)C(=O)c1nccn1C	257247244	IYCULYXNYSWFKE-MRXNPFEDSA-N	315.377	0.529	0	40	DCAB	
O=C(c1cnc(C2CC2)nc1)N1C[C@@H](O)[C@H](N2CCCC2)C1	257250387	JMIMGNBEKKVKQS-ZIAGYGMSSA-N	302.378	0.635	0	40	DCAB	
CO[C@@H]1CCCC[C@@H](N(C)S(=O)(=O)c2cn(C)cn2)[C@H]1O	257275439	NPKIFXDAUHLBFN-NQBHXWOUSA-N	317.411	0.359	0	40	DCAB	
O=C(Cn1nnc2c1CCCC2)NCc1ccccc1CO	571342999	PHOFTJRLZUQGIF-UHFFFAOYSA-N	300.362	0.966	0	40	DCAB	
CCOC(=O)CCC(=O)NCc1nc(-c2cnn(C)c2)no1	575414479	KVJMQIKHXJKARB-UHFFFAOYSA-N	307.310	0.430	0	40	DCAB	
O=C(C[C@@H]1C[C@H]2CN(C(=O)C3CC(O)C3)C[C@H]2O1)NCC1CC1	585109683	ZURUQRLZDHHRNL-NNVWEFMASA-N	322.405	0.290	0	40	DCAB	
CN(C(=O)C1(c2ccccc2F)CC1)[C@@H]1CC[C@@H](C(N)=O)[C@@H]1O	585281391	WYPJZLVBGKOKCU-HONMWMINSA-N	320.364	0.941	0	40	DCAB	
O=C(NCC1CC1)[C@H]1C[C@@H]2[C@@H](CCN2C(=O)[C@@H]2[C@H]3COC[C@H]32)O1	1565548420	BXHFDXUGXNLSRV-FVUFVHQMSA-N	320.389	0.163	0	40	DCAB	
O=C(c1cc[nH]c1)N1CCC2(CC1)C(=O)NCCN2CC1CC1	1565552503	XOMIXLDAMUZWLH-UHFFFAOYSA-N	316.405	0.831	0	40	DCAB	
COC(=O)c1ccc(C(=O)N2CC(Cn3ccnn3)C2)cc1	1775966613	PGKXKGKJIHNXFX-UHFFFAOYSA-N	300.318	0.837	0	40	DCAB	
CCNC(=O)CN1C(=O)N[C@@](C)(c2ccc(F)cc2F)C1=O	47359135	YUXWRTHCMZXALA-AWEZNQCLSA-N	311.288	0.868	0	40	DCAB	
C[C@@H]1C[C@@H](C)CN(C(=O)CN(C)C2CCS(=O)(=O)CC2)C1	79470059	KJNSYVNGJSSWOS-CHWSQXEVSA-N	316.467	1.000	0	40	DCAB	
CN1CC[C@@H](C(=O)NCc2nncn2-c2ccccc2)CC1=O	42496739	QASWLJPHJLSTIX-GFCCVEGCSA-N	313.361	0.752	0	40	DCAB	
COc1cc(C(C)=O)ccc1OC[C@@H](O)CN1CCNC(=O)C1	23709548	GGWKGVLUAMVEAN-ZDUSSCGKSA-N	322.361	0.069	0	40	DCAB	
COCCOC(OCCOC)(OCCOC)OCCOC	4758810	ONZPTGJVWTVTMO-UHFFFAOYSA-N	312.359	0.250	0	40	DCAB	
NS(=O)(=O)c1ccc(CNC(=O)NCCn2ccnc2)cc1	42954667	GUNDUOMQNUSDHS-UHFFFAOYSA-N	323.378	0.030	0	40	DCAB	
OCCN(CCO)C[C@@H](O)COCC[C@H]1C[C@H]2CC[C@H]1C2	104492867	IZBYPEFUOYFAOY-YHUYYLMFSA-N	301.427	0.477	0	40	DCAB	
COc1ccc(-c2noc(CN3CCNC(=O)C3)n2)cc1OC	55941453	VMRVAWHSCJMYMI-UHFFFAOYSA-N	318.333	0.686	0	40	DCAB	
CCOC(=O)CS(=O)(=O)CC(=O)Nc1ccc(F)cc1	36108764	NSDBWHUMKAEKSU-UHFFFAOYSA-N	303.311	0.742	0	40	DCAB	
CS(=O)(=O)NCCNC(=O)NCCc1ccccc1F	29324758	YZCBQXKLLNMAOI-UHFFFAOYSA-N	303.359	0.217	0	40	DCAB	
COC(=O)[C@H](NC(=O)CSc1n[nH]c(N)n1)c1ccccc1	13945156	BNPMBDFHGNGRGR-SNVBAGLBSA-N	321.362	0.510	0	40	DCAB	
C[C@H](O)CN1CCN(C(=O)Cn2ccc(C(F)(F)F)n2)CC1	71871022	ACEAXEZHTARIKF-JTQLQIEISA-N	320.315	0.427	0	40	DCAB	
CN(C(=O)CN1CCO[C@@H](Cn2cccn2)C1)c1nccs1	69376119	CZYWODAVBTZHAK-GFCCVEGCSA-N	321.406	0.703	0	40	DCAB	
Cc1ccc2nc(CN3CCn4c(C)nnc4C3)cc(=O)n2c1	69484992	XZYVYCPSDWUZDX-UHFFFAOYSA-N	310.361	0.919	0	40	DCAB	
O=C(CN1CCC[C@H](Cn2cncn2)C1)Nc1nncs1	69657836	PATIJWRZRVOOBT-JTQLQIEISA-N	307.383	0.480	0	40	DCAB	
C[C@@H](O)CN1CCN(C(=O)CN(C)Cc2ccccc2)CC1	69870698	AIWBBFSBVHPFLT-OAHLLOKOSA-N	305.422	0.643	0	40	DCAB	
O=C(CN1CCC[C@H](c2ccn[nH]2)C1)N[C@@H]1CCCCNC1=O	72270687	DAFYZEFSOHFOSH-GXTWGEPZSA-N	319.409	0.374	0	40	DCAB	
CN(CC(F)(F)F)C(=O)CN1CC[S@](=O)C(C)(C)C1	88565429	NAGSOOLEWOESPK-LJQANCHMSA-N	300.346	0.850	0	40	DCAB	
CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)N(C)CC(N)=O	95949385	SOYKMJXCROHHPU-AWEZNQCLSA-N	303.362	0.466	0	40	DCAB	
Cc1[nH]nc(C(N)=O)c1NS(=O)(=O)c1cn(C)c(Cl)n1	95971761	RVTCMNDHTXHDOS-UHFFFAOYSA-N	318.746	0.005	0	40	DCAB	
CCOC(=O)CN1C(=O)[C@H]2C[C@H](O)CN2C(=O)c2ccccc21	36575577	PCXIUDUAIJGXIX-GXFFZTMASA-N	318.329	0.172	0	40	DCAB	
C#CC(CC)(CC)NC(=O)CN1CCN(c2ncccn2)CC1	37197379	DSPPMVQZDGYJSO-UHFFFAOYSA-N	315.421	0.907	0	40	DCAB	
Cn1c(=O)n(CC(=O)N2CCC(C(=O)O)CC2)c2ccccc21	72280581	QRMCLOUDVYSFDW-UHFFFAOYSA-N	317.345	0.663	0	40	DCAB	
O=C(O)[C@H]1CN(S(=O)(=O)Cc2c(F)cccc2F)CCO1	560480875	AGKRRMGHEAUSQJ-LLVKDONJSA-N	321.301	0.580	0	40	DCAB	
CCN(C(=O)c1ccc(Cl)cc1)[C@H]1CS(=O)(=O)C[C@H]1O	217375439	YXPAKVOLBXFNTI-NWDGAFQWSA-N	317.794	0.960	0	40	DCAB	
COC(=O)C1=C2C(=O)N[C@H](C)CN2C(=O)N[C@@H]1c1ccccc1	72238858	RWSCTWGDAJEWOA-BXKDBHETSA-N	315.329	0.698	0	40	DCAB	
O=C1CC[C@](C(=O)NCc2cccnn2)(c2ccccc2)CN1	566451885	DCGHBAHVHYFNLN-QGZVFWFLSA-N	310.357	0.941	0	40	DCAB	
O=C(O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCCC[C@@H]1C(=O)O	43755174	MIUMMNSWCYUYCA-DCAQKATOSA-N	309.322	0.413	0	40	DCAB	
Cc1cccc(O[C@@H]2CCN(C(=O)Cn3ncccc3=O)C2)n1	238826412	DVYQNSXZFLQRRC-CYBMUJFWSA-N	314.345	0.627	0	40	DCAB	
CN(C)C(=O)N1C[C@H]2[C@H](CC(=O)N3CCCC3)COC[C@H]2C1	96057223	NMPIVJDKYDCMJV-MCIONIFRSA-N	309.410	0.875	0	40	DCAB	
COCCNC(=O)[C@@H]1C[C@@H]2CCN(Cc3cc(C)on3)C[C@H]2O1	96042925	KMDCUXSKSQYMNB-AEGPPILISA-N	323.393	0.725	0	40	DCAB	
CC(C)C(=O)NCC[C@H]1CN(S(C)(=O)=O)Cc2ccnn21	248176836	WDVLBWUTPFWAAK-NSHDSACASA-N	314.411	0.362	0	40	DCAB	
O=C(Cn1cnc2ccccc21)NCc1nnc2c(O)nccn12	253395382	BVSVSJGVGSSMHE-UHFFFAOYSA-N	323.316	0.496	0	40	DCAB	
Cc1n[nH]c(C)c1CC(=O)N1CC[C@](O)(CN2CCCC2)C1	257333645	YCLKGZNIOWVHPK-INIZCTEOSA-N	306.410	0.628	0	40	DCAB	
O=C1CCCN1C[C@@H]1CCC2(CN(C(=O)[C@@H]3CCOC3)C2)OC1	575403132	DJKHVVVJBAUFOP-UONOGXRCSA-N	322.405	0.653	0	40	DCAB	
CO[C@H]1CN(C(=O)/C=C/CN(C)C)C[C@@H]1CC(=O)N1CCCC1	585289767	NLRXZZQQOLYQBK-KXLSMFKISA-N	323.437	0.590	0	40	DCAB	
O=C(c1cc(C2CC2)[nH]n1)N1CCC(N2CCNC2=O)CC1	54317965	BLGMQNLVUVXXKN-UHFFFAOYSA-N	303.366	0.917	0	40	DCAB	
CN1C(=O)N[C@](C)([C@@H]2CCCN(CCc3cnn(C)c3)C2)C1=O	76058819	BCHCLJQDSGPWNI-CZUORRHYSA-N	319.409	0.615	0	40	DCAB	
NC(=O)C(C(N)=O)[C@H]1OC(=O)C(Nc2ccccc2)=C1Cl	5672659	MWHCUZRNUJWQKL-SNVBAGLBSA-N	309.709	0.061	0	40	DCAB	
O=C(O)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)NCCCN1CCCC1=O	12343427	ZUTVXFGIIVQHBD-WVWOOGAGSA-N	306.362	0.638	0	40	DCAB	
CCOc1nc(NCCN2CCOCC2)nc(NC(C)C)n1	19520234	QFMNRYAEUDKHEI-UHFFFAOYSA-N	310.402	0.835	0	40	DCAB	
Cc1c([C@H]2CN(C(=O)COC(C)C)C[C@@H]2C(N)=O)cnn1C	527583067	WRWSVPDQPUMDLO-OLZOCXBDSA-N	308.382	0.181	0	40	DCAB	
Cn1cc(-c2nccnc2CNC(=O)NC2CCOCC2)cn1	575606890	VISOVNQWSMCTDH-UHFFFAOYSA-N	316.365	0.855	0	40	DCAB	
O=S(=O)(NC1CCN(c2ncc(F)cn2)CC1)C1CC1	1888864258	AXUQYKRRSSMALA-UHFFFAOYSA-N	300.359	0.666	0	40	DCAB	
O=S(=O)(N[C@H]1CCCN(CC2CCOCC2)C1)C1CC1	1889116253	AWXQLGLKIWYPMX-ZDUSSCGKSA-N	302.440	0.959	0	40	DCAB	
O=C(N=c1cc[nH]cc1)C1CN(c2cc(-n3ccnc3)ncn2)C1	575610291	VFSVIJGWPYRICF-UHFFFAOYSA-N	321.344	0.554	0	40	DCAB	
Cc1c(C(=O)N[C@@H]2CCS(=O)(=O)C2)cnn1-c1ccccn1	40508588	MXBLRARWCWXKQI-LLVKDONJSA-N	320.374	0.493	0	40	DCAB	
O=C(Cn1c(=O)oc2ccccc21)NCCCn1cccn1	40504451	AKRXSFRBFJZINX-UHFFFAOYSA-N	300.318	0.998	0	40	DCAB	
Cc1c(Cl)cccc1NC(=O)C(=O)C1C(=O)NC(=O)NC1=O	1630095	CZEDNUJPQVBVBE-UHFFFAOYSA-N	323.692	0.138	0	40	DCAB	
CC1=C(C(N)=O)[C@H](c2cccs2)N2NC(CCCO)=NC2=N1	4294237	UWAGTJLHCJESQV-LBPRGKRZSA-N	319.390	0.909	0	40	DCAB	
Cn1nnc2c(N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)ncnc21	5442409	JIGLQPGLDIRCFH-MNOVXSKESA-N	323.360	0.544	0	40	DCAB	
CCn1nnc2cc(C(=O)OCC(=O)N3CCCC3=O)ccc21	5805092	RGZSZTQDVXRLDO-UHFFFAOYSA-N	316.317	0.757	0	40	DCAB	
OCCOCCNC[C@@H](O)COCc1ccccc1Cl	6552546	GAQQFFVLASHJSE-CYBMUJFWSA-N	303.786	0.816	0	40	DCAB	
CCCn1c(S[C@@H](C)C(=O)NC[C@H]2CCCO2)n[nH]c1=O	8183940	GXJGTEFDXOKHPV-VHSXEESVSA-N	314.411	0.757	0	40	DCAB	
CCS(=O)(=O)NC[C@H](c1ccc2c(c1)OCO2)N(C)C	12196487	WOXNTZSVKQPBEE-LLVKDONJSA-N	300.380	0.957	0	40	DCAB	
C[C@H]1CN(CC(=O)NC(=O)NCCc2cccs2)CCO1	12344042	SNTVPYVIYUVZSI-NSHDSACASA-N	311.407	0.837	0	40	DCAB	
COC(=O)[C@@]1(C)N[C@@H](c2cccc(F)c2)[C@H]2C(=O)N(C)C(=O)[C@H]21	19460627	NIWNVXFRJIUCRS-YWDSYVAPSA-N	320.320	0.633	0	40	DCAB	
N=C(N)NC1=NC(=O)[C@H](CC(=O)NCCc2ccccc2)S1	20673436	PWFAXOPJPULJDX-JTQLQIEISA-N	319.390	0.216	0	40	DCAB	
CN(Cc1ccc2c(c1)OCO2)C(=O)CN1CSCC1=O	23750759	LULRUWWHBNZCQW-UHFFFAOYSA-N	308.359	0.907	0	40	DCAB	
COc1ccc(C(=O)N2CCCN(S(C)(=O)=O)CC2)cn1	24779595	ZXTOCHNPUYTEMB-UHFFFAOYSA-N	313.379	0.198	0	40	DCAB	
O=C(Cn1ccc(=O)[nH]c1=O)NC[C@@H]1CCCc2ccccc21	29109116	VLXFHHJOLFAYMB-ZDUSSCGKSA-N	313.357	0.773	0	40	DCAB	
CS(=O)(=O)N[C@H]1CCCN(C(=O)c2ccc3c(c2)CCO3)C1	29204735	CDLVRSVYNTUXKM-ZDUSSCGKSA-N	324.402	0.775	0	40	DCAB	
CCNC(=O)NC(=O)CN1CCN(C(=O)CC2CCCC2)CC1	29664238	IFYSKIDYGFCVEG-UHFFFAOYSA-N	324.425	0.557	0	40	DCAB	
C[C@H](Sc1nccn1C)C(=O)N(C)[C@H]1CCS(=O)(=O)C1	29997152	MZGUWTRXMJUXAJ-UWVGGRQHSA-N	317.436	0.546	0	40	DCAB	
COc1cccc2c(=O)n(CCN3CCN(C)CC3)cnc12	32576746	YNGXMXLJMAYMDI-UHFFFAOYSA-N	302.378	0.653	0	40	DCAB	
NC(=O)CN1CCC(NC(=O)NCc2ccc(F)cc2)CC1	32802736	YWXNQVKLCCZQMW-UHFFFAOYSA-N	308.357	0.575	0	40	DCAB	
COC(=O)c1ccc(N2C(=O)C[C@@H]3CS(=O)(=O)C[C@H]32)cc1	32912485	FJJHHUVYWKTYLN-ZYHUDNBSSA-N	309.343	0.623	0	40	DCAB	
C[C@H]1CN(C(=O)C2=NN(c3ccccc3)C(=O)CN2)CCO1	32920308	CMGSAUPTWGBWDV-NSHDSACASA-N	302.334	0.184	0	40	DCAB	
CS(=O)(=O)Nc1ccccc1CNC(=O)c1cnccn1	32930712	HNBVFHVUJPEJFD-UHFFFAOYSA-N	306.347	0.778	0	40	DCAB	
NC(=O)c1ccc(NC(=O)[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)O)cc1	35898179	HUZGLMDYNJJDJB-RHYQMDGZSA-N	304.302	0.602	0	40	DCAB	
CSCC[C@@H](NC(=O)c1c(C(=O)O)cnn1C)C(=O)O	36617530	SMRURMNKQDHGIJ-SSDOTTSWSA-N	301.324	0.054	0	40	DCAB	
CN(Cc1nc2ccccc2[nH]1)S(=O)(=O)N1CCOCC1	40501637	CIAZLPHGGIDVKS-UHFFFAOYSA-N	310.379	0.572	0	40	DCAB	
O=C(Cn1ccccc1=O)NC1CCN(c2ncccn2)CC1	40529270	CILZNZKGRZDWNK-UHFFFAOYSA-N	313.361	0.424	0	40	DCAB	
NC(=O)C1CCN(C(=O)NCc2ccc3c(c2)OCCO3)CC1	44890922	JNUQCWDLIUAGNE-UHFFFAOYSA-N	319.361	0.865	0	40	DCAB	
C[C@H](C(=O)N(C)Cc1ccc2c(c1)OCCO2)S(C)(=O)=O	44936373	CPVNLGCZMBTHOH-SNVBAGLBSA-N	313.375	0.849	0	40	DCAB	
C[C@H](C(=O)N1CCN(Cc2ccccn2)CC1)n1cncn1	45221499	GDCSNBDIPHNZFK-CYBMUJFWSA-N	300.366	0.579	0	40	DCAB	
C[C@@H]1C[C@@H](C)CN(C(=O)[C@@H](C)S(=O)(=O)c2nncn2C)C1	47633153	KRDAWJXQCFOKID-GMTAPVOTSA-N	314.411	0.482	0	40	DCAB	
O=C(NCc1cc[nH]n1)NC1CCN(c2ncccn2)CC1	48230116	CDZFLBNBENFZBY-UHFFFAOYSA-N	301.354	0.668	0	40	DCAB	
Cc1nc(-c2ccccn2)[nH]c(=O)c1CC(=O)N1CCOCC1	48298497	LJQJJCKFJPICNN-UHFFFAOYSA-N	314.345	0.542	0	40	DCAB	
O=C(CN1CCS(=O)(=O)CC1)N1CC[C@H]1c1ccccc1	53085369	OQGBWNOLYHMPKT-AWEZNQCLSA-N	308.403	0.690	0	40	DCAB	
COC(=O)CCNC(=O)Cc1csc(-c2ncccn2)n1	54123777	QIROIEPHCKNFSW-UHFFFAOYSA-N	306.347	0.822	0	40	DCAB	
CC[C@@H]1CCCCN1C(=O)CN1C(=O)NC2(CCOCC2)C1=O	57947333	MDHISPFOMVXCDQ-GFCCVEGCSA-N	323.393	0.879	0	40	DCAB	
O=C1COc2ccc(S(=O)(=O)NC[C@H]3CCOC3)cc2N1	58176618	UCWZCVOBNPCSTN-SECBINFHSA-N	312.347	0.332	0	40	DCAB	
CC(C)[C@H](NC(=O)Cn1nc(-c2ccco2)ccc1=O)C(=O)O	61719110	MEOQJBOKADSING-AWEZNQCLSA-N	319.317	0.729	0	40	DCAB	
CC(C)CN1C[C@@H](C(=O)N2CCC[C@H](C(=O)N(C)C)C2)CC1=O	63686762	VCBSUQYHSOOADX-KBPBESRZSA-N	323.437	0.818	0	40	DCAB	
NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cn2cccnc2n1	69743237	KYORGMICFRBNBQ-GFCCVEGCSA-N	309.329	0.556	0	40	DCAB	
CCc1nc2n(n1)C[C@@H](NCCCS(=O)(=O)N(C)C)CC2	69876994	KSRDITGTURYTSC-NSHDSACASA-N	315.443	0.026	0	40	DCAB	
O=C(CN1CCCN(c2nccs2)CC1)N1CCNC1=O	71830503	CHUACJUDUPHRCA-UHFFFAOYSA-N	309.395	0.207	0	40	DCAB	
Cc1cnn(-c2ccc(C(=O)N3CCN(CCO)CC3)cc2)c1	75572596	WTPVCNNZEYQYLU-UHFFFAOYSA-N	314.389	0.931	0	40	DCAB	
CCc1n[nH]c([C@@H]2CN(CC(=O)NC[C@@H]3CCCO3)CCO2)n1	95402433	XBSPJVDFWVMMQH-RYUDHWBXSA-N	323.397	0.036	0	40	DCAB	
Cc1nn(C)c2ncc(S(=O)(=O)N3CCC[C@H](CO)C3)cc12	95972856	SPRBMHSANBDEDV-NSHDSACASA-N	324.406	0.670	0	40	DCAB	
Cc1nn(C)c(C)c1S(=O)(=O)NC[C@H](O)c1cccn1C	96025749	OBQAEFWCEKZBDQ-LBPRGKRZSA-N	312.395	0.387	0	40	DCAB	
Cn1cc(C(=O)NCc2cn3c(n2)CN(CC2CC2)CC3)cn1	96197450	OTDHCBDALHBDDZ-UHFFFAOYSA-N	314.393	0.772	0	40	DCAB	
O=C1[C@H]2CN(CC3CCOCC3)C[C@H]2CN1c1cncnc1	96245193	GVKOIBCMQVTOLM-ZFWWWQNUSA-N	302.378	0.798	0	40	DCAB	
CN(C)c1ncnc2c1CCN(C(=O)C1CCOCC1)CC2	96255437	NGTZLVDLRQUFNF-UHFFFAOYSA-N	304.394	0.896	0	40	DCAB	
COc1cc2c(c(OC)c1OC)CN[C@]1(C(=O)O)CN(C)C[C@H]21	217674855	QHPXSDWOGGTAIG-BDJLRTHQSA-N	322.361	0.668	0	40	DCAB	
CN(C)c1ncc(C2=NO[C@](C)(C(=O)N3CCOCC3)C2)cn1	226083979	CKOXBVMZDZINDZ-HNNXBMFYSA-N	319.365	0.285	0	40	DCAB	
CC(=O)N[C@H](C(=O)NC[C@H](C)N1C[C@H](C)O[C@@H](C)C1)C(C)C	245225362	TUYOCKFILANZFW-ABHRYQDASA-N	313.442	0.761	0	40	DCAB	
CN(C)[C@@H]1CN(C(=O)CCn2ncc3ccccc32)C[C@H]1O	257284315	PCFCDJDRICVURJ-HUUCEWRRSA-N	302.378	0.560	0	40	DCAB	
CN1CCN(C(=O)CCOc2cccc(F)c2)C[C@H]1C(N)=O	257296227	RBUFBYNWFQGUIB-ZDUSSCGKSA-N	309.341	0.223	0	40	DCAB	
COCCC(=O)N1CCC(NC(=O)c2ccc(C(=O)O)o2)CC1	262758776	KDTMKINRSQNJLL-UHFFFAOYSA-N	324.333	0.735	0	40	DCAB	
Cc1nn(C)c(-n2cccn2)c1C(=O)N[C@H]1CCN(C2CC2)C1	547647215	UWFBSHBOVVSYGC-LBPRGKRZSA-N	314.393	0.881	0	40	DCAB	
CCOC(=O)[C@H](C)N1CCC(NC(=O)N2CCOCC2)CC1	570970149	PRIVDYMJMLHKJX-LBPRGKRZSA-N	313.398	0.444	0	40	DCAB	
Cc1nc(N2C(=S)N[C@H]3CS(=O)(=O)C[C@@H]32)sc1C	575422088	MAKCRIAHBTYZKF-YUMQZZPRSA-N	303.434	0.620	0	40	DCAB	
COC[C@@]1(CC(=O)N(C)C)CN(Cc2c(C)cnn2C)CCO1	585275262	BLBGXSAOUWOZML-MRXNPFEDSA-N	324.425	0.424	0	40	DCAB	
COCCn1c2c(ccc1=O)C[C@@H](NC(=O)C1(F)CC1)CC2	1565541876	HCSUEEOIVPZZTE-LBPRGKRZSA-N	308.353	0.970	0	40	DCAB	
CC(C)c1ncc2c(n1)C[C@@H]1CN(C(=O)[C@H]3NCC[C@@H]3O)C[C@@H]21	1565553968	NIKYYYQUZYQSCD-DWZYQQQCSA-N	316.405	0.421	0	40	DCAB	
CSCC[C@H](NCc1oc(CO)cc(=O)c1O)C(=O)O	1697458	GZEAQLNHTBGEPS-QMMMGPOBSA-N	303.336	0.134	0	40	DCAB	biogenic
CC(C)NC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	5000680	PNCOBVBMOXUFAR-UHFFFAOYSA-N	314.363	0.706	0	40	DCAB	
CC1=NN(S(=O)(=O)c2cnn(C)c2)[C@@](O)(C(F)(F)F)C1	8782456	BBCHKFNKQJILLP-QMMMGPOBSA-N	312.273	0.441	0	40	DCAB	
Cc1cnc(C(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)cn1	14093228	ITHFPZXLXHVXDE-UHFFFAOYSA-N	317.349	0.931	0	40	DCAB	
COc1ccc(Cl)cc1NC(=O)C[C@@H](NCCN)C(=O)O	19370542	SIIANGMGBWKGSW-SNVBAGLBSA-N	315.757	0.679	0	40	DCAB	
COCCNC(=O)CN1CCN(Cc2ccccc2C)CC1	22847781	KRSIQCAKGAFECG-UHFFFAOYSA-N	305.422	0.875	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)N1CCN(c2cnccn2)CC1	28057549	GNLRURADLQYJGI-UHFFFAOYSA-N	323.378	0.592	0	40	DCAB	
CS(=O)(=O)NCCCNC(=O)c1ccc2c(c1)OCO2	31216945	NBHNMMWNHFXLEL-UHFFFAOYSA-N	300.336	0.084	0	40	DCAB	
Cn1c(=O)ccn(CC(=O)N[C@H]2CCOc3ccccc32)c1=O	32710177	HMKURGXRKHKJPL-LBPRGKRZSA-N	315.329	0.187	0	40	DCAB	
CON(C)C(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	32978619	ILLPSDQSRKOLKZ-SNVBAGLBSA-N	306.318	0.831	0	40	DCAB	
CCN(CC(=O)NC)C(=O)CCN1C(=O)c2ccccc2C1=O	40515496	VCECSUYOCAJEMH-UHFFFAOYSA-N	317.345	0.267	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)NC[C@H]1CCS(=O)(=O)C1	42384430	QOTCFFAKSIKPCP-SECBINFHSA-N	308.381	0.004	0	40	DCAB	
Cn1ncc2c1CCC[C@H]2NC(=O)NCCNc1cnccn1	44971228	JTMJWAPUKJHCPI-GFCCVEGCSA-N	315.381	0.999	0	40	DCAB	
CSCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O	44973174	WUXNCFGVOXRLLX-UHFFFAOYSA-N	319.386	0.723	0	40	DCAB	
CS(=O)(=O)NCCNC(=O)C1=NO[C@@H](c2ccccc2)C1	54655312	VTRZJEBQMWHVSK-GFCCVEGCSA-N	311.363	0.169	0	40	DCAB	
Cn1cc([C@H]2C[C@H]2C(=O)N2CCN(c3ncccn3)CC2)cn1	65523226	KSRFRVWLOYZLSV-ZIAGYGMSSA-N	312.377	0.662	0	40	DCAB	
CCN(C(=O)CN1C(=O)NC2(CCSCC2)C1=O)C1CC1	69589258	KDHJNKNNCJTWPH-UHFFFAOYSA-N	311.407	0.815	0	40	DCAB	
O=C(CSc1nc(=O)ccn1C1CC1)NC[C@H]1CCCO1	69657274	ZACCTBNFUKRPJU-LLVKDONJSA-N	309.391	0.966	0	40	DCAB	
NC(=O)[C@H]1CCN(C(=O)/C=C/c2cnn(-c3ccccc3)n2)C1	71821058	UMSOJUYCQLPWLU-SYTKJHMZSA-N	311.345	0.614	0	40	DCAB	
C[C@H]1CC[C@H](C(N)=O)CN1C(=O)c1cn(-c2ccccc2)nn1	71829610	FLWXLCBMANCBOT-RYUDHWBXSA-N	313.361	0.993	0	40	DCAB	
Cn1cc([C@H]2C[C@H]2C(=O)N2CCN(c3cnccn3)CC2)cn1	71830469	NIFVYXCGGZAQRV-ZIAGYGMSSA-N	312.377	0.662	0	40	DCAB	
CC(=O)N1CCN(c2cc(C[C@H]3CCCNC3)ncn2)CC1	72365055	KFHKRQTZJWRDFP-CQSZACIVSA-N	303.410	0.687	0	40	DCAB	
CC(C)S(=O)(=O)[C@@H](C)C(=O)N1CCC[C@@H](n2cncn2)C1	75583601	BZAKTUKRWBOISQ-NWDGAFQWSA-N	314.411	0.653	0	40	DCAB	
COC(=O)c1sc(NC(=O)c2ccn3nnnc3c2)nc1C	79478770	LOLRCTRXTWOPGQ-UHFFFAOYSA-N	318.318	0.928	0	40	DCAB	
C[C@H]1CN(C)CCN1CC1CCN(S(=O)(=O)C2CC2)CC1	85468272	KZVVSPWTOQDSLH-ZDUSSCGKSA-N	315.483	0.827	0	40	DCAB	
COC(=O)CCN(C[C@@H]1CCCO1)C(=O)c1ccc(C)[nH]c1=O	89610837	QIUQGPLAEPMSPZ-LBPRGKRZSA-N	322.361	0.868	0	40	DCAB	
C[C@H](Cn1cccn1)NC(=O)N(C)[C@H]1CCS(=O)(=O)C1	89904340	YKDBUIQSDMOUOW-MNOVXSKESA-N	300.384	0.100	0	40	DCAB	
O=C(O)[C@H]1C=C[C@H](NS(=O)(=O)c2c[nH]c3ncccc23)C1	92181770	VAKASKFOVYKMPQ-IUCAKERBSA-N	307.331	0.871	0	40	DCAB	
COCCCNC(=O)[C@H]1OCC(=O)N(C)[C@H]1c1ccc(F)cc1	96181763	QYTDEPOKOXXABA-GJZGRUSLSA-N	324.352	0.877	0	40	DCAB	
COCCN1CCN(C(=O)[C@H]2CCOC2)Cc2cccnc21	96198872	WMWVCLMJYCMDNY-AWEZNQCLSA-N	305.378	0.913	0	40	DCAB	
Cn1cc(C[C@H]2[C@@H](O)CCN2S(=O)(=O)c2ccccc2)cn1	96200579	LTOXOQWOFRUBFB-GJZGRUSLSA-N	321.402	0.787	0	40	DCAB	
CC(C)CN1C(=O)CO[C@@H]2CN(S(=O)(=O)C3CC3)C[C@H]21	96246399	CXWSTWWWRDAJNC-VXGBXAGGSA-N	302.396	0.046	0	40	DCAB	
CN1C[C@H]2[C@@H](C1)S(=O)(=O)CC[C@H]2C(=O)Nc1ccccc1	96251071	VJOAUVNRLIDVGF-MGPQQGTHSA-N	308.403	0.990	0	40	DCAB	
O=C(c1ccncc1)N1CCCn2nnc(COCCO)c2C1	96256073	PTBIOENMJUZKGG-UHFFFAOYSA-N	317.349	0.228	0	40	DCAB	
Cn1ncnc1CNC(=O)N1CCO[C@@H](Cc2ccccc2)C1	97035153	MJQIIIILHJIVRN-AWEZNQCLSA-N	315.377	0.968	0	40	DCAB	
CN(C)C(=O)COC[C@@H]1CN([C@H]2CCOC2)Cc2ccnn2C1	107722312	DRPATPRTAUTRNS-HIFRSBDPSA-N	322.409	0.209	0	40	DCAB	
Cc1cc(C(=O)N2CCC3(CC(NS(C)(=O)=O)C3)C2)no1	108527455	GWSYZYQIJIBAFO-UHFFFAOYSA-N	313.379	0.527	0	40	DCAB	
CC(=O)N[C@@H](CCC(=O)O)C(=O)NCCc1ccc(O)cc1	225456588	QKTVHZCBVNESSR-ZDUSSCGKSA-N	308.334	0.420	0	40	DCAB	biogenic,in-vitro
COC(=O)[C@]1(C)N[C@H](c2ccc(C)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21	245230260	OJGQHCIGWMQXKO-APNQJHFZSA-N	316.357	0.802	0	40	DCAB	
CC(C)c1nnc(CCC(=O)N2CCN(C)C[C@@H](C(N)=O)C2)o1	257227889	FRKDTXMANPXYGP-LLVKDONJSA-N	323.397	0.001	0	40	DCAB	
CC(=O)NCc1ccnc([C@@H]2CCCN2CC(=O)N(C)C)n1	257247814	JAQGFMZHDQDKGC-ZDUSSCGKSA-N	305.382	0.338	0	40	DCAB	
COCCNC(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C	390830788	NLKBGEHMLRPTFA-UHFFFAOYSA-N	314.367	0.585	0	40	DCAB	
O=C(N[C@@H]1CCN(c2ccc3nncn3n2)C1)O[C@H]1CCOC1	390832475	ZPMGRYURZZAXQP-MNOVXSKESA-N	318.337	0.218	0	40	DCAB	
CC(=O)NC[C@@H]1CN([C@H](C(=O)O)c2ccccc2C)CCO1	566359322	HTYFEYPKIBCMNW-HIFRSBDPSA-N	306.362	0.958	0	40	DCAB	
O=C(c1cc[nH]n1)N1CC2(C[C@@H](Oc3cnccn3)CCO2)C1	575402590	CFEIBTHBZKYLRY-NSHDSACASA-N	315.333	0.652	0	40	DCAB	
CN(C)C[C@@H]1CCn2nccc2CN1C(=O)c1ccn(C)n1	585097399	KYUVSQLSEXSTAI-LBPRGKRZSA-N	302.382	0.593	0	40	DCAB	
CN(C)C(=O)C[C@H]1C[C@H]2CN(C(=O)Cc3ccn(C)n3)C[C@H]2O1	585109011	NRPNQUPGTUCTGH-IACUBPJLSA-N	320.393	0.057	0	40	DCAB	
Cc1noc([C@H]2COCCN2C(=O)c2ccc(C(=O)O)nc2)n1	776365715	MEUZVCAOHLYEJQ-LLVKDONJSA-N	318.289	0.685	0	40	DCAB	
O=C(Cc1ccc2c(c1)OCO2)NCCn1cccnc1=O	827849443	HBAAAWWOXZWNSJ-UHFFFAOYSA-N	301.302	0.331	0	40	DCAB	
Cc1cccc(N2CCN(C[C@H]3CNC(=O)CO3)CC2)c1C	1888842583	QGNUJHJIXHHXFR-OAHLLOKOSA-N	303.406	0.940	0	40	DCAB	
COCCNC(=O)[C@@H]1CCc2c(C(=O)NCC3CC3)ncn2C1	2055714806	SGPPJAOZVGTWHU-GFCCVEGCSA-N	320.393	0.348	0	40	DCAB	
CC(=O)N1CCC2(CC1)CN(Cc1ccccn1)C(=O)CO2	2055824421	QNNSBGWJIDLZHC-UHFFFAOYSA-N	303.362	0.822	0	40	DCAB	
Nn1c(SCC(=O)N2CCOCC2)nnc1-c1cccnc1	1291479	XKXSIXXJIVCAOI-UHFFFAOYSA-N	320.378	0.005	0	40	DCAB	
NC(=O)CC[C@@H](NC(=O)c1cnc2ccccc2n1)C(=O)O	1615675	BQAFPVLQTAJRFU-SNVBAGLBSA-N	302.290	0.078	0	40	DCAB	
O=C(COC(=O)c1cnccn1)NCc1ccc2c(c1)OCO2	4966357	CQFDGZSYVZJCAL-UHFFFAOYSA-N	315.285	0.679	0	40	DCAB	
Cc1ccc(NC(=O)[C@H]2CC(=O)N=C(NC(=N)N)S2)cc1	5429179	MYENVFOVHXHFAQ-SECBINFHSA-N	305.363	0.805	0	40	DCAB	
COC(=O)[C@@H]1c2c(oc3cc(CO)cc(O)c3c2=O)C=C[C@H]1O	6482462	MPAKYMOQGZITTQ-OQPBUACISA-N	318.281	0.635	0	40	DCAB	biogenic,in-vitro
O[C@H](CNCc1cnn(-c2ccccc2)n1)CN1CCOCC1	8756552	NEPKQZHHQQHRFZ-MRXNPFEDSA-N	317.393	0.050	0	40	DCAB	
C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)Cn1ccnc1	10809880	JIOWOHOMALLZNL-JTQLQIEISA-N	320.374	0.508	0	40	DCAB	
O=c1c2ccccc2c(O)nn1CN1CCC2(CC1)OCCO2	12360251	ZWVGXKIAMUKJPK-UHFFFAOYSA-N	317.345	0.899	0	40	DCAB	
O=C(CN1CCN(c2ccccc2O)CC1)N1CCNC1=O	13041040	YQPZAVUSVUIMMT-UHFFFAOYSA-N	304.350	0.066	0	40	DCAB	
CN(CC(=O)NC1CCCCCC1)[C@@H]1CCS(=O)(=O)C1	14019589	QGLKURORMPKWNP-CYBMUJFWSA-N	302.440	0.944	0	40	DCAB	
O=C1CN(CC(=O)Nc2ccc(N3CCCC3=O)cc2)CCN1	14160480	RPHSDTLPEGTRBM-UHFFFAOYSA-N	316.361	0.184	0	40	DCAB	
CCn1cncc1C(=O)N1CCO[C@@H](C(=O)NC2CCCC2)C1	19750366	LWKWEYCFLWFTHJ-CQSZACIVSA-N	320.393	0.803	0	40	DCAB	
CC(C)Cc1n[nH]c(NC(=O)NC[C@H]2CCS(=O)(=O)C2)n1	23543943	OXHUWVHUORXDIM-SECBINFHSA-N	315.399	0.559	0	40	DCAB	
Cc1ccc(NC(=O)CN(C)C(=O)CN2CCOCC2)cc1	24165044	FZQVCAGUTJAIOY-UHFFFAOYSA-N	305.378	0.724	0	40	DCAB	
O=C1CN(C(=O)CN2CCCSc3ccccc32)CCN1	24240573	NHSBIIQCTGXIPK-UHFFFAOYSA-N	305.403	0.947	0	40	DCAB	
C[C@H](CCc1ccccc1)NC(=O)NCCNS(C)(=O)=O	29319575	MRUNQFLBYLCORZ-GFCCVEGCSA-N	313.423	0.856	0	40	DCAB	
COc1ccccc1CNC(=O)[C@H](C)N1CCN(C(C)=O)CC1	36390071	VVBFWDGYBFSSJC-ZDUSSCGKSA-N	319.405	0.864	0	40	DCAB	
COC(=O)CNC(=O)CC[C@H]1NC(=O)c2ccccc2N=C1O	36597276	JYVCLRKPMOCKPP-LLVKDONJSA-N	319.317	0.456	0	40	DCAB	
C[C@H]1CCCN(C(=O)CS(=O)(=O)c2nnc3ccccn23)C1	44948122	MIUKXPFOFCBYCW-NSHDSACASA-N	322.390	0.762	0	40	DCAB	
CCC[C@@H](NC(N)=O)C(=O)Nc1cccc(-c2nnnn2C)c1	64289561	IGALTSANUFEOJH-LLVKDONJSA-N	317.353	0.653	0	40	DCAB	
CCc1cc(N2CCC[C@H](N3CCNC3=O)C2)n2ncnc2n1	71840984	USXUSTLQYINFSJ-LBPRGKRZSA-N	315.381	0.681	0	40	DCAB	
CCOC[C@H](O)CN1CCN(C(=O)c2cnc(C)s2)CC1	71881971	UGOFFROWNZWTHT-GFCCVEGCSA-N	313.423	0.607	0	40	DCAB	
C[C@H](Cc1ccccc1)C(=O)N1CC[C@]2(C1)NC(=O)NC2=O	72290634	CXTFDVUUKXXHAL-BDJLRTHQSA-N	301.346	0.676	0	40	DCAB	
CCS(=O)(=O)NCC(=O)Nc1cc(CC(C)(C)C)n[nH]1	89274434	HNTZNIZPHWNBON-UHFFFAOYSA-N	302.400	0.876	0	40	DCAB	
COC[C@@H](NC(=O)c1cc(-c2ccccc2Cl)[nH]n1)C(N)=O	89391452	CAVWVAUQGRNTEH-GFCCVEGCSA-N	322.752	0.960	0	40	DCAB	
CCOc1ncccc1CNC(=O)c1cnc(C(=O)OC)cn1	95456804	VWNLNIIAKYQIFH-UHFFFAOYSA-N	316.317	0.987	0	40	DCAB	
CN(C)S(=O)(=O)N1CC[C@@]2(C1)C(=O)NC[C@H]2c1ccccc1	96161453	DRXHCYZZKSNVJU-ZFWWWQNUSA-N	323.418	0.399	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CN(Cc2cccnc2)[C@@H]2CCCO[C@H]12	96185875	IOMCXTHWAVTNFZ-MGPQQGTHSA-N	311.407	0.363	0	40	DCAB	
CC(=O)N1CCOC[C@@]2(C1)CN(C(=O)c1cnoc1C)CCO2	96229544	CKOLWJNDHQFZCJ-OAHLLOKOSA-N	323.349	0.073	0	40	DCAB	
CC(C)NS(=O)(=O)c1cccc(C(=O)NCCCO)c1	97176618	GDLPRCJGGOTWND-UHFFFAOYSA-N	300.380	0.486	0	40	DCAB	
Cc1nn(C)c(C)c1S(=O)(=O)NCCn1ccn2nccc12	206748046	YDVGEWNFOOIVPW-UHFFFAOYSA-N	322.394	0.465	0	40	DCAB	
C[C@]1(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)CCS(=O)(=O)C1	217990655	YEHHJPKSHIPXOT-SEKJGCFDSA-N	313.375	0.203	0	40	DCAB	
CCS(=O)(=O)N(C)CC(=O)Nc1ccc(OC)cc1OC	225959122	AZMWUVDPAKNNGN-UHFFFAOYSA-N	316.379	0.924	0	40	DCAB	
CCCNC(=O)CN(c1cccc(OC)c1)S(C)(=O)=O	243351492	LVPDFCPDEPFPOO-UHFFFAOYSA-N	300.380	0.987	0	40	DCAB	
CC(=O)N1CCC[C@@H](c2cnc(N3CC(C(=O)O)C3)cn2)C1	257201214	AGTSAHLGJBEIHI-LLVKDONJSA-N	304.350	0.723	0	40	DCAB	
O=C(N[C@@H]1CCCC[C@@H](N2CCCC2)[C@@H]1O)c1cnccn1	257244147	IKCORJOVHOBFOK-BPLDGKMQSA-N	304.394	0.974	0	40	DCAB	
O=C(O)c1ccc(O[C@@H]2CN(Cc3c[nH]cn3)C[C@H]2O)cc1	257279624	OHLDCEMBEHSOCW-ZIAGYGMSSA-N	303.318	0.732	0	40	DCAB	
CS(=O)(=O)c1cn[nH]c1[C@@H]1CCN(Cc2cncnc2)C1	257336637	YPHURSFXMQZDLQ-LLVKDONJSA-N	307.379	0.593	0	40	DCAB	
Cn1cc([C@H]2CCCCN2C(=O)c2ccc(=O)n(C)n2)cn1	328911057	NXIKQANHGGDVLK-CYBMUJFWSA-N	301.350	0.881	0	40	DCAB	
COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1	375781727	ZUJWYAXFWKMDST-UHFFFAOYSA-N	322.346	0.310	0	40	DCAB	
O=C(Cn1cccc1)N[C@@H]1CCN(c2ccc3nncn3n2)C1	390831232	QPBYUJMNSZEXTF-GFCCVEGCSA-N	311.349	0.321	0	40	DCAB	
COC[C@@H](C)NC(=O)CN(c1ccc(C)cc1)S(C)(=O)=O	408615654	BUIMXUGCYSTFBR-GFCCVEGCSA-N	314.407	0.912	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2Cc3ncn(C)c3C[C@H]2CO)cc1	585094898	SUBQSCVXLQHHDT-LBPRGKRZSA-N	321.402	0.836	0	40	DCAB	
CCc1nc(C)c(CN2CCOC[C@](CC(N)=O)(OC)C2)[nH]1	585278978	JQVFYBOCVYLFFQ-OAHLLOKOSA-N	310.398	0.373	0	40	DCAB	
C[C@H]1[C@H](O)[C@H](O)[C@@H](CO)N1Cc1cn(C)c2cc(F)ccc12	585293890	BNKXHHAZPAJXSI-AKVMBCECSA-N	308.353	0.604	0	40	DCAB	
O=C(c1cc[nH]c1)N1CC[C@H]2[C@H]1CCN2S(=O)(=O)C1CC1	1565550812	GEZQYCUSSJYHKP-OLZOCXBDSA-N	309.391	0.796	0	40	DCAB	
Cc1cncc(C(=O)N2CC[C@H]3COCC(=O)N(C)[C@H]3C2)n1	2037984784	NVIIJHHZSVTZBT-AAEUAGOBSA-N	304.350	0.104	0	40	DCAB	
Cc1ncc(C(=O)N2CC[C@]3(COCC(=O)N(C)C3)C2)cn1	2037984940	SHPCSRYXDYFUHQ-OAHLLOKOSA-N	304.350	0.106	0	40	DCAB	
O=C(C[C@H]1SC[C@@H](C(=O)O)NC1=O)NCc1ccccc1	818409	VLPIZFYSXRGAQN-WDEREUQCSA-N	308.359	0.378	0	40	DCAB	
O=C(CN1C(=O)N[C@H](c2ccc(F)cc2)C1=O)N1CCOCC1	2632954	HSAGGPSSBHWPRN-CYBMUJFWSA-N	321.308	0.277	0	40	DCAB	
OC[C@@H]1O[C@@H](Nc2cccc3ccccc23)[C@H](O)[C@H](O)[C@@H]1O	3878470	JRKZPBBOEFJXRA-UYJHQMFVSA-N	305.330	0.052	0	40	DCAB	
Cc1cccc(OCCn2cnc3c2c(=O)n(C)c(=O)n3C)c1	5263216	GIVWZGATLBDJLS-UHFFFAOYSA-N	314.345	0.821	0	40	DCAB	
CCc1nc(N2CCOCC2)ncc1C(=O)N[C@H]1CCCOC1	12194263	JOIBCWBPMVVZMC-LBPRGKRZSA-N	320.393	0.784	0	40	DCAB	
O=C(CCNc1ncnc2[nH]cnc12)NCCCn1ccnc1	12323706	PNXSCADVSANWMX-UHFFFAOYSA-N	314.353	0.558	0	40	DCAB	
Cc1cccc(NC(=O)C[C@H]2SC(NC(=N)N)=NC2=O)c1	13637704	GBTZPDSSWTWBQI-SECBINFHSA-N	305.363	0.805	0	40	DCAB	
COc1ccc(C(=O)N2CCN(CC(=O)N(C)C)CC2)cc1F	14122074	CVWAMYJWUQEGFS-UHFFFAOYSA-N	323.368	0.680	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCCCN(C)C)cc1C(=O)O	21049929	FTWHLARTWMVCMQ-UHFFFAOYSA-N	300.380	0.923	0	40	DCAB	in-vitro
O=C(c1cccc(N2CCCS2(=O)=O)c1)N1CCC[C@H](O)C1	26240264	IJMGMOWQNSFXGY-AWEZNQCLSA-N	324.402	0.823	0	40	DCAB	
O=C(Cn1[nH]c(=O)c2ccccc2c1=O)NC(C1CC1)C1CC1	29382803	KEWIZIKRUDLMKJ-UHFFFAOYSA-N	313.357	0.995	0	40	DCAB	
CS(=O)(=O)N1CCC(NC(=O)Cc2ccccc2F)CC1	32770978	SLVHHZKVCWVKJM-UHFFFAOYSA-N	314.382	0.908	0	40	DCAB	
COC(=O)c1sccc1NC(=O)[C@@H]1CCS(=O)(=O)C1	35163782	NDYAXSOTGSIJQK-SSDOTTSWSA-N	303.361	0.908	0	40	DCAB	
COCCNC(=O)c1ccc(=O)n(Cc2ccc(F)cc2)n1	38664519	AOCNJIWHYPVSEY-UHFFFAOYSA-N	305.309	0.807	0	40	DCAB	
C[C@@H](O)CNc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O	40477504	LDCDUMHTTHREOR-MRVPVSSYSA-N	307.393	0.286	0	40	DCAB	
C[C@H]1CCCCN1C(=O)CN1CCN(c2cnccn2)CC1	42632942	ZUEOPFAWRAEZOR-AWEZNQCLSA-N	303.410	1.000	0	40	DCAB	
C[C@@H](C(=O)N(C)C[C@H]1COc2ccccc2O1)S(C)(=O)=O	45881500	MISSMZQQHRHMMJ-QWRGUYRKSA-N	313.375	0.718	0	40	DCAB	
CCOC(=O)[C@@H]1CC(=O)N(c2ccc3c(c2)C(=O)N(C)C3=O)C1	45958491	QSONKOGYFHFLNJ-SECBINFHSA-N	316.313	0.828	0	40	DCAB	
CN(C)c1ncccc1CNC(=O)N[C@@H]1CCS(=O)(=O)C1	47594668	YDVPLEMHYLUCFF-LLVKDONJSA-N	312.395	0.134	0	40	DCAB	
O=C(c1cccs1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	48217560	KCTTWWOGPFWHNV-LLVKDONJSA-N	314.432	0.693	0	40	DCAB	
CN(C)C(=O)CNc1cc(N2CCCS2(=O)=O)ccc1F	55896393	RVBVRENJTXSKIW-UHFFFAOYSA-N	315.370	0.866	0	40	DCAB	
O=C(NCCO)C1CCN(c2nccc(C(F)(F)F)n2)CC1	58264902	UQPZUFPCVGDVAI-UHFFFAOYSA-N	318.299	0.820	0	40	DCAB	
CC(C)n1ncc2cc(NC(=O)N3CCNC(=O)C3)cnc21	61353780	XZYXZAJFGGPRNE-UHFFFAOYSA-N	302.338	0.976	0	40	DCAB	
CCc1nc(CN2CCC[C@@H](NCCS(C)(=O)=O)C2)no1	69708232	IJYJFDWLZCQYAZ-LLVKDONJSA-N	316.427	0.231	0	40	DCAB	
COc1ccnc(N2CCN(C(=O)c3ccc(=O)[nH]c3)CC2)n1	71819924	AONFVTZOTRFOME-UHFFFAOYSA-N	315.333	0.136	0	40	DCAB	
C[C@H]1CN(C[C@H](O)Cn2nc(-c3ccco3)oc2=O)C[C@@H](C)O1	71825101	BZICFCPHWAXTFG-TUAOUCFPSA-N	323.349	0.566	0	40	DCAB	
CC[C@H](CO)NC(=O)C(=O)Nc1sccc1C(=O)OC	72305050	VQTKOVWLBNJRMZ-SSDOTTSWSA-N	300.336	0.360	0	40	DCAB	
COc1ccccc1CNC(=O)CNC[C@@H]1CN(C)CCO1	75133362	SCKPVOJEFIEGLG-CQSZACIVSA-N	307.394	0.232	0	40	DCAB	
NC(=O)c1cc([C@H]2CCCN(Cc3nnnn3C3CC3)C2)n[nH]1	76060262	GWMSHWNXGFBLHD-VIFPVBQESA-N	316.369	0.210	0	40	DCAB	
CC(=O)NC[C@H](O)CNc1ccc(N2CCOCC2)c(F)c1	77292707	VKPSVASMDWRRJS-ZDUSSCGKSA-N	311.357	0.571	0	40	DCAB	in-vitro
COC(=O)[C@H](C)NC(=O)CCc1nc2ccccc2[nH]c1=O	85432608	XWVSCLHSHXFCDB-VIFPVBQESA-N	303.318	0.533	0	40	DCAB	
O=C(NCc1nnc2n1CCC2)NC[C@@H](O)c1ccc(F)cc1	89782920	SBOVZGHJYFLHKK-GFCCVEGCSA-N	319.340	0.896	0	40	DCAB	
Cn1c(=O)oc2c(C(=O)Nc3ccnc4ncnn34)cccc21	96005838	YAGSAZJIFTWVGE-UHFFFAOYSA-N	310.273	0.822	0	40	DCAB	
O=C([C@H]1CCCO1)N1CC[C@]2(CC(=O)N(c3cncnc3)C2)C1	96077542	HVSMWNULIUYOMC-CJNGLKHVSA-N	316.361	0.611	0	40	DCAB	
CC(C)CNC(=O)N1CC[C@@H]2CN(C)S(=O)(=O)[C@@H]2CC1	96145586	RZTMPXWVDWNMFO-VXGBXAGGSA-N	303.428	0.708	0	40	DCAB	
NC(=O)c1nc2c(s1)CCN(C(=O)c1cccnc1)CC2	96146987	QDQKGWQFQVGGQU-UHFFFAOYSA-N	302.359	0.878	0	40	DCAB	
CC(=O)N1CCOC[C@@]2(CC[C@@H](Cn3ncccc3=O)O2)C1	96160743	GABBPGVZHCRYOV-DZGCQCFKSA-N	307.350	0.040	0	40	DCAB	
O=C(NCCc1nnc2ccccn12)c1ccn2nnnc2c1	96223470	UZLOBAIDWWLOSX-UHFFFAOYSA-N	308.305	0.140	0	40	DCAB	
CC(CO)(CO)NC(=O)c1cnn(-c2ccccc2Cl)c1	97098000	JBRUDKOEJNMSRZ-UHFFFAOYSA-N	309.753	0.999	0	40	DCAB	
CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@H]21	100196319	STECJAGHUSJQJN-YTQIUSBHSA-N	303.358	0.918	0	40	DCAB	in-man
CC(=O)OC1=C(C)[C@]2(OC(C)=O)CC[C@@H]1[C@H]1C(=O)NC(=O)[C@@H]12	100644141	ODKIAXZDTMMFRC-UYUMYWFVSA-N	307.302	0.438	0	40	DCAB	
CN(C)C(=O)N1CCC2(CC1)O[C@H](C(=O)O)Cn1ccnc12	104792240	KGNIPKYGCMGLEZ-JTQLQIEISA-N	308.338	0.339	0	40	DCAB	
COc1ccc([C@H](O)CNC(=O)C(=O)NC(C)(C)C)cc1OC	211089039	KVSVOMVILFMDBG-LLVKDONJSA-N	324.377	0.768	0	40	DCAB	
CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NCc1ccccc1	217363785	RBWFLVNWTYLYSV-CHWSQXEVSA-N	312.391	0.688	0	40	DCAB	
CCOC(=O)[C@]1(N)[C@H](c2ccc(F)cc2)[C@H]1S(C)(=O)=O	242649047	RSPYTXSSTGQENQ-WZRBSPASSA-N	301.339	0.597	0	40	DCAB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	250654797	NMZMQXTUEKXQKN-UEICNUPNSA-N	324.336	0.516	0	40	DCAB	
C[C@H](CNC(=O)N1CC[C@@H](CN(C)C)C1)N1CCOC[C@H]1C	252585284	HNWKSRUFXALGBP-KFWWJZLASA-N	312.458	0.689	0	40	DCAB	
O[C@@H]1[C@H](O)C[C@H](CNCc2ccccc2)[C@H]1N1CCOCC1	257223697	DYNZRYASJMGWCK-QBPKDAKJSA-N	306.406	0.219	0	40	DCAB	
CNc1nccnc1[C@@H]1CN(C(=O)c2nccn2C)CCO1	257294014	QSBUZUKKJGQIEA-JTQLQIEISA-N	302.338	0.466	0	40	DCAB	
CS(=O)(=O)NC[C@H]1CN(C(=O)C2=CCCC2)Cc2cncn21	306134178	NFEGZRKYPRQBHB-ZDUSSCGKSA-N	324.406	0.426	0	40	DCAB	
Cn1cc([C@H]2CN(C(=O)Cn3cnnc3O)CC2(C)C)cn1	566454700	CAXQMDWILULGAF-LLVKDONJSA-N	304.354	0.369	0	40	DCAB	
CN1CC[C@@]2(CN(C(=O)C3CC(O)C3)CC(F)(F)C2)C1=O	585093099	BWXBJHWZBHHJDA-SRHKJQAYSA-N	302.321	0.473	0	40	DCAB	
O=C(c1cc[nH]n1)N1CCO[C@](CO)(Cc2cccc(F)c2)C1	585276003	KJFWLZWDOGZBDP-MRXNPFEDSA-N	319.336	0.995	0	40	DCAB	
CNC(=O)C[C@@]1(COC)CCCN1C(=O)c1ncccc1O	585278484	TXTXVHLWZAGDEA-OAHLLOKOSA-N	307.350	0.545	0	40	DCAB	
O=C(CCc1cncnc1)N1CC2CC1(C(=O)NCC1CC1)C2	1565545300	FFVSCXNXNJZISV-UHFFFAOYSA-N	314.389	0.926	0	40	DCAB	
O=C(COc1ccccc1)N1CC[C@@](O)(CN2CCOCC2)C1	1848352450	DTVPUCDMTBFBMJ-QGZVFWFLSA-N	320.389	0.361	0	40	DCAB	
Cn1nc2c(c1CN1CCO[C@@H](C(=O)N3CCCC3)C1)CCC2	1889101152	CVNVAKNLZRMPBN-MRXNPFEDSA-N	318.421	0.732	0	40	DCAB	
COCCCN1CCO[C@H]2CN(C(=O)c3ccnc(F)c3)C[C@@H]21	2056224691	PWJVBRSOIZKLNN-KBPBESRZSA-N	323.368	0.782	0	40	DCAB	
Cc1nc2c(c(N3CC(C(=O)N4CCOCC4)C3)n1)CCC2	2298034791	GJJZBKXIWXQSQK-UHFFFAOYSA-N	302.378	0.569	0	40	DCAB	
O=C(CN1C(=O)S/C(=C/c2ccccc2)C1=O)NCCO	2347713	BIDDUCIJVMPASE-DHZHZOJOSA-N	306.343	0.831	0	40	DCAB	
CC[C@@H](C)NC(=O)c1ccc2c(=O)n(CCOC)c(=O)[nH]c2c1	3906603	GYYDKHQZBGCWNH-SNVBAGLBSA-N	319.361	0.865	0	40	DCAB	
CC(C)(C)OC(=O)NCCNC[C@H](O)CN1CCCC1=O	4276645	BVXKBSLSSYVPMW-NSHDSACASA-N	301.387	0.084	0	40	DCAB	
C[C@H](CC(=O)Nc1ccccc1)NC[C@@H](O)CN1CCOCC1	8429096	TYLGDHGSPGYSOM-GDBMZVCRSA-N	321.421	0.686	0	40	DCAB	
COc1ccccc1N1C[C@@H](C(=O)Nc2nc[nH]n2)CC1=O	12406547	CRMLUSIKYMHEAK-VIFPVBQESA-N	301.306	0.805	0	40	DCAB	
CCC(=O)Nc1ccc(S[C@H](C(C)=O)C(=O)N(C)C)nn1	13805304	KZUMFZSKZLSLQF-GFCCVEGCSA-N	310.379	0.963	0	40	DCAB	
Nn1cnnc1SCC(=O)NC(=O)Nc1ccccc1F	15517041	SPJCYEWMWNARHR-UHFFFAOYSA-N	310.314	0.571	0	40	DCAB	
C[C@@H]1CN(CC(=O)Nc2ccccc2SCC(N)=O)CCO1	22373555	FMFFUMSUEDHHAX-LLVKDONJSA-N	323.418	0.923	0	40	DCAB	
CC[C@H](C)NS(=O)(=O)c1ccc(C(=O)OCC(N)=O)cc1	24977945	ZQTQJPGNLJRESL-VIFPVBQESA-N	314.363	0.406	0	40	DCAB	
Cc1cccc(C)c1OC[C@H](O)CN[C@H]1CCS(=O)(=O)C1	32230029	RHYBOLJDONTVES-UONOGXRCSA-N	313.419	0.820	0	40	DCAB	
C[C@@H](O)CN1CC2=C(C1=O)[C@@H](c1ccc(O)cc1)NC(=O)N2C	36678972	YFSXWBCDCBYPRM-YMTOWFKASA-N	317.345	0.565	0	40	DCAB	
COc1ccc(S(N)(=O)=O)cc1NC(=O)[C@H]1C[C@H]1C(=O)O	37796069	YLCHMDBWABWIIG-JGVFFNPUSA-N	314.319	0.002	0	40	DCAB	
C[C@@H]1C[C@@H](C)CN(C(=O)c2n[nH]c3c2CS(=O)(=O)CC3)C1	41120893	PKFGNPFVSXYWTI-NXEZZACHSA-N	311.407	0.999	0	40	DCAB	
NC(=O)[C@H]1CCN(C(=O)CN2C(=O)CSc3ccccc32)C1	41128208	XIIAUVJFJWYUFY-JTQLQIEISA-N	319.386	0.459	0	40	DCAB	
O=C(NC[C@H](O)c1ccc(O)cc1)C(=O)Nc1ccccc1O	44890675	FJKKIRCYLCCUDW-AWEZNQCLSA-N	316.313	0.886	0	40	DCAB	
NC(=O)[C@H]1CCCN(S(=O)(=O)c2cc(F)cc(F)c2)C1	44891545	ZYKMDKCQBUANJW-QMMMGPOBSA-N	304.318	0.851	0	40	DCAB	
CNC(=O)CCS(=O)(=O)Cc1nc2ccccc2nc1C	44938241	MBSRFJVGTIIZNI-UHFFFAOYSA-N	307.375	0.989	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCCCC(=O)N(C)CCO)cc1	46084639	DXQCHYSMRKNGNG-UHFFFAOYSA-N	314.407	0.504	0	40	DCAB	
C[C@@H](NC(=O)NC[C@H](O)COc1ccccc1)c1nncn1C	46963169	VAZFPDPJCRIFGM-NEPJUHHUSA-N	319.365	0.615	0	40	DCAB	
Cc1ccc(CNC(=O)[C@@H](CC(C)C)NS(C)(=O)=O)cn1	49201516	OPNNUQLHZWBKCH-CYBMUJFWSA-N	313.423	0.970	0	40	DCAB	
COc1ccc(C2=CCN(C(=O)CN(C)CC(N)=O)CC2)cc1	52831813	RCWPYUACQBQODP-UHFFFAOYSA-N	317.389	0.728	0	40	DCAB	
C[C@@H](Nc1cccc(CN2CCOC2=O)c1)C(=O)NC(N)=O	56160933	MNHXIWUXQDZCQY-SECBINFHSA-N	306.322	0.634	0	40	DCAB	
Cc1cc(C(=O)NCCn2ncc3c2c(C)nn3C)n(C)n1	57279789	ATQHAANYMBPQGW-UHFFFAOYSA-N	301.354	0.550	0	40	DCAB	
O=C(COc1cc(F)cc(F)c1)N[C@@H]1CCS(=O)(=O)C1	58343694	XUVDOBSQSRANEZ-SNVBAGLBSA-N	305.302	0.647	0	40	DCAB	
O=C1CO[C@H]2CN(C3CCOCC3)C[C@H]2N1Cc1ccncc1	67897138	BKSYIHNEUGRYRN-CVEARBPZSA-N	317.389	0.672	0	40	DCAB	biogenic,in-vitro
O=C1C[C@H](C(=O)N2CCC[C@@H]2Cn2cccn2)CN1C1CC1	71866404	AXDQMFKRZSNTHC-GXTWGEPZSA-N	302.378	0.885	0	40	DCAB	
CCCc1nc(C[S@@](=O)[C@@H](C)C(=O)NCCCOC)no1	79324583	IIUZSPTUPDCPHY-CWKPULSASA-N	317.411	0.812	0	40	DCAB	
C[C@H]1CN(C)CCN1C(=O)Nc1ccc(S(C)(=O)=O)nc1	89938199	INAVXDMRLCAHTD-JTQLQIEISA-N	312.395	0.653	0	40	DCAB	
COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H]([C@H]2O)N(C)CC[C@@]341	95864691	ZDGQZOCAKDGPRA-QYCRFYRPSA-N	315.369	0.992	0	40	DCAB	in-vitro
CCOC(=O)[C@@H]1CN(S(=O)(=O)CC)Cc2ncn(CC)c21	96059393	VQMOCZMAAXCYRE-SNVBAGLBSA-N	315.395	0.715	0	40	DCAB	
CN(C)CC(=O)N1C[C@@H](OCc2ccccn2)[C@H]2OCCC[C@H]21	96065960	PXHXVJFAEFVMBD-INMHGKMJSA-N	319.405	0.918	0	40	DCAB	
CO[C@H]1COC2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)C1	96158790	CPBABBFMGMXVIO-LLVKDONJSA-N	315.395	0.379	0	40	DCAB	
Cc1nc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)sc1C	96427034	OOXLOXZERWTGKS-UHFFFAOYSA-N	305.363	0.555	0	40	DCAB	
C[C@@H](Nc1ccn(CC(F)(F)F)n1)C(=O)N1CCNC1=O	97148550	INEBXHSUNIVWEF-SSDOTTSWSA-N	305.260	0.798	0	40	DCAB	
CN1C[C@]2(CNCCN(C(=O)Nc3ccccc3)C2)CC1=O	105040407	DIZQCQZXMSVNIH-MRXNPFEDSA-N	302.378	0.972	0	40	DCAB	
CC(=O)Nc1cc(C(=O)N2C[C@H](O)[C@]3(CCCO3)C2)ccn1	257208350	BLULTXIAEPDAAV-WFASDCNBSA-N	305.334	0.406	0	40	DCAB	
COc1ccc(CNC(=O)[C@H]2CNCc3cn(C)nc32)cc1	257334231	YFCNFDSOBKZYAB-AWEZNQCLSA-N	300.362	0.932	0	40	DCAB	
COC[C@@H](C)n1ccc(NC(=O)N2CCC[C@@H](C(=O)OC)C2)n1	390835364	LVKXSRBRJIOBGR-VXGBXAGGSA-N	324.381	1.507	0	40	DCAB	
CCNS(=O)(=O)c1cc(C(=O)NCCO)ccc1OCC	408697722	LMTMRWBVOQDVHU-UHFFFAOYSA-N	316.379	0.106	0	40	DCAB	
CN(C)c1ncc(CN[C@]2(CO)COc3ccccc3C2)cn1	527769936	SUAFLUCCXQKHNN-QGZVFWFLSA-N	314.389	0.998	0	40	DCAB	
COC[C@@H]1CC2(CCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)CC2)CN1C	1565542466	DCJSCUISPRWYCJ-BYNSBNAKSA-N	308.422	0.838	0	40	DCAB	
Cc1nc([C@H]2C[C@@H]3CCN(C(=O)C4CC(O)C4)C[C@H]3O2)no1	1565549362	QFCVLMFKZPJYSA-UHYZFRFASA-N	307.350	0.827	0	40	DCAB	
CN(CC1CN(c2cc(C(F)(F)F)ncn2)C1)S(C)(=O)=O	1888844278	PRHWMBDHOCVADT-UHFFFAOYSA-N	324.328	0.823	0	40	DCAB	
COc1cc(OC)nc(N(C)C2CN(c3cnccn3)C2)n1	1889005467	YUMTXLMHPPGVOE-UHFFFAOYSA-N	302.338	0.609	0	40	DCAB	
NC(=O)CC[C@H](NC(=O)c1cnc2ccccc2n1)C(=O)O	1995993	BQAFPVLQTAJRFU-JTQLQIEISA-N	302.290	0.078	0	40	DCAB	
CCN(CC)CCCNC(=O)C(=O)NCCCN(CC)CC	4506240	XCWYINIJRWCOCY-UHFFFAOYSA-N	314.474	0.683	0	40	DCAB	
O=C(O)Cn1nnnc1Cn1nnc(-c2ccc(Cl)cc2)n1	4770374	LVAYEPXKGWFRSW-UHFFFAOYSA-N	320.700	0.113	0	40	DCAB	
CCCOC(=O)[C@H]1[C@H]2C=C[C@]3(CN(C[C@H]4CCCO4)C(=O)[C@H]13)O2	5215806	CWKHMXLOOBRICA-NLIDSEJHSA-N	321.373	0.901	0	40	DCAB	
CCOC(=O)CCCNC(=O)Cn1c(=O)cnc2ccccc21	6053807	ADKNSYWNJPZLIG-UHFFFAOYSA-N	317.345	0.856	0	40	DCAB	
C[C@@H](OC(=O)c1cc(S(=O)(=O)N(C)C)ccc1F)C(N)=O	6436490	HVAMACRAQYFKGH-SSDOTTSWSA-N	318.326	0.107	0	40	DCAB	
CCCS(=O)(=O)N1CCN(c2cc(OC)nc(C)n2)CC1	12224462	BAIFXUDYGPFPMZ-UHFFFAOYSA-N	314.411	0.655	0	40	DCAB	
CCNC(=O)CSc1nnnn1-c1cccc(NC(C)=O)c1	12922165	SRXQGFITYWOUMZ-UHFFFAOYSA-N	320.378	0.849	0	40	DCAB	
OC[C@@H]1COCCN1C[C@@H](O)COc1ccc(Cl)cc1	16429064	BSHYBLOBBYFJDO-CHWSQXEVSA-N	301.770	0.773	0	40	DCAB	
COc1ccc(C(=O)Cc2nc3nnc(N)n3nc2O)cc1	16942971	CRMIKQVHCCXJPP-UHFFFAOYSA-N	300.278	0.241	0	40	DCAB	
CN(C)C(=O)CN(C)[C@@H]1c2ccccc2C2(CCNCC2)[C@H]1O	23250897	MLNSMNOEODZJES-SJORKVTESA-N	317.433	0.743	0	40	DCAB	
COc1cccc(NC(=O)CN(C)C(=O)C2=COCCO2)c1	24590455	AHSMHXNUXQITFD-UHFFFAOYSA-N	306.318	0.980	0	40	DCAB	
COC(=O)[C@@H](C)NC(=O)C[C@@H]1NC(=O)c2ccccc2N=C1O	32123902	KWWCBFUMEADSTI-KCJUWKMLSA-N	319.317	0.454	0	40	DCAB	biogenic
O=C(CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)NCc1ccccn1	32998088	UMWPBELURDFKDT-CHWSQXEVSA-N	301.346	0.873	0	40	DCAB	
O=c1cc(CNCCN2CCOCC2)c2ccc(O)cc2o1	40161230	GPTBNBSKEDDJNQ-UHFFFAOYSA-N	304.346	0.920	0	40	DCAB	
Cn1c(=O)ccn(CC(=O)NCc2ccccc2Cl)c1=O	40513940	CCZCHFAXSHJGCA-UHFFFAOYSA-N	307.737	0.517	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)NCC(C)(C)N(C)C)o1	42017621	CCXJKRPIZLGAPP-UHFFFAOYSA-N	303.384	0.258	0	40	DCAB	
COc1cccc(CC(=O)N2CCN([C@H](C)C(N)=O)CC2)c1	58394256	GSGDDPPVBKVUJU-GFCCVEGCSA-N	305.378	0.256	0	40	DCAB	
CC(=O)N1CCN(CCNCc2c[nH]nc2C(C)(C)C)CC1	71819582	QBRYFCGZILIWNN-UHFFFAOYSA-N	307.442	0.961	0	40	DCAB	
COc1ccc(OC)c(C(=O)N2CCN(C[C@@H](C)O)CC2)c1	71871039	FOBJTOWQEWOGDX-GFCCVEGCSA-N	308.378	0.842	0	40	DCAB	
CN(CC(=O)Nc1ccncc1)CC1CCN(CCO)CC1	71871572	UVVZTHADJWXNMN-UHFFFAOYSA-N	306.410	0.656	0	40	DCAB	
Cc1ccc(C(=O)NCCS(=O)(=O)N2CCSCC2)o1	71884328	BQHKSIXJEISUBX-UHFFFAOYSA-N	318.420	0.696	0	40	DCAB	
Cc1ccc2nc(C(=O)N3CCO[C@](C)(C(N)=O)C3)cn2c1	72379878	UTOGVVPUYJXLNW-HNNXBMFYSA-N	302.334	0.359	0	40	DCAB	
Cn1cc(N2C[C@@]3(COCCN(CC4CC4)C3)OCC2=O)cn1	96051443	DWOYFQLXTFFMGT-INIZCTEOSA-N	320.393	0.264	0	40	DCAB	
Cc1cnc(N2CCc3c(C(=O)N(C)C)nn(C)c3C2)nc1	96066676	IIOQMGOOQKNEOJ-UHFFFAOYSA-N	300.366	0.783	0	40	DCAB	
O=C(NCC1CC1)[C@H]1CN(c2ncccn2)Cc2ccnn2C1	96067177	VTOKNKXBMAQBJL-ZDUSSCGKSA-N	312.377	0.836	0	40	DCAB	
CN(C)CCN1CCO[C@@H]2CCN(C(=O)c3cc[nH]n3)CC[C@@H]21	96082193	BCMPYLDEQWLUQO-LSDHHAIUSA-N	321.425	0.277	0	40	DCAB	
CNC(=O)[C@@H]1C[C@H]2CN(Cc3ccccn3)C[C@H]2N1C(C)=O	96111218	PSTYUITUSRFPIT-AEGPPILISA-N	302.378	0.249	0	40	DCAB	
CN(C)Cc1cc(CNC(=O)CCS(C)(=O)=O)ccc1F	96406922	PAVWYPQOWJPZGU-UHFFFAOYSA-N	316.398	0.938	0	40	DCAB	
COC[C@H](NC(=O)NC[C@@H]1CN(C)CCN1C)c1ccco1	96446131	RAIYGHWSSBTNFB-OLZOCXBDSA-N	310.398	0.512	0	40	DCAB	
CC(=O)N1[C@H]2CCN([C@H]3CCOC3)C[C@H]2C[C@@H]1Cn1cccn1	107769968	FLMVNACLOOLBHQ-TWMKSMIVSA-N	318.421	0.983	0	40	DCAB	
CNS(=O)(=O)CCCN1CCOC[C@H]1c1cccn1C	131635461	ZESIZSHBMOBYQD-ZDUSSCGKSA-N	301.412	0.338	0	40	DCAB	
Cc1cccc(OCC(=O)N2CC[C@@H](N3C(=O)COC3=O)C2)c1	238820857	CPSMQTAVPUENCX-GFCCVEGCSA-N	318.329	0.954	0	40	DCAB	
CN(C)[C@H]1CC2(CCN(C(=O)c3c[nH]cn3)CC2)OC[C@]1(C)O	257267733	MIOMBAHGVSUQBL-ZFWWWQNUSA-N	322.409	0.486	0	40	DCAB	
Cn1cc(CCCNS(=O)(=O)c2cncc(C(=O)O)c2)cn1	563072421	LLMNJNLJOJFBNJ-UHFFFAOYSA-N	324.362	0.424	0	40	DCAB	
CCCn1ccc(C(=O)N2CCC[C@](O)(CCC(=O)NC)C2)n1	585279459	ZKOUYCSTKQUTAP-INIZCTEOSA-N	322.409	0.786	0	40	DCAB	
CC(=O)N1CCC(O)(CN2CC[C@@H]3NC(=O)CCCC[C@H]32)CC1	585285059	VSDLAZBGZWODQE-LSDHHAIUSA-N	323.437	0.493	0	40	DCAB	
CCCn1nc(C(=O)N(CC(N)=O)C2CCCC2)ccc1=O	47236417	NAMHUJUDPLVRQR-UHFFFAOYSA-N	306.366	0.523	0	40	DCAB	
O=C(CS[C@H]1CCS(=O)(=O)C1)NCCCn1cccn1	47663673	ISRGPMKFIQLFEK-NSHDSACASA-N	317.436	0.310	0	40	DCAB	
COc1ccnc(N2CCN(C(=O)c3cnc(C)cn3)CC2)n1	47693882	MCAORXMGUGKIFD-UHFFFAOYSA-N	314.349	0.546	0	40	DCAB	
COc1ccc2nnc(CCC(=O)Nc3cc(C)n(C)n3)n2n1	79485673	PCFHUGZVYNKNSK-UHFFFAOYSA-N	315.337	0.746	0	40	DCAB	
O=C(C[C@@H]1NC(=O)NC1=O)N[C@@H]1CCSc2ccccc21	42814303	GMHJZZNWPVUCGZ-ZJUUUORDSA-N	305.359	0.938	0	40	DCAB	
CCN(CCCn1nc(C)cc1C)[C@H]1CS(=O)(=O)C[C@@H]1O	55243775	SIJTYMAUKMZKDN-KBPBESRZSA-N	315.439	0.370	0	40	DCAB	
O=C(NCCNc1ncccn1)N[C@@H]1c2ccccc2C[C@@H]1O	48272719	GICJFOVGVPMUKG-UONOGXRCSA-N	313.361	0.846	0	40	DCAB	
COC(=O)c1nc(NC(=O)c2ccc(S(C)(=O)=O)cc2)n[nH]1	48249715	TXOSWQBHIRWFLA-UHFFFAOYSA-N	324.318	0.247	0	40	DCAB	
Cc1nn(C)c(C)c1CCC(=O)NC[C@H]1CCS(=O)(=O)C1	44722550	NWNQVRUVZHVXSV-GFCCVEGCSA-N	313.423	0.520	0	40	DCAB	
CCOC(=O)c1ccc(S(=O)(=O)NCCCC(N)=O)cc1	44867193	XYRCZMSHJKMBGZ-UHFFFAOYSA-N	314.363	0.407	0	40	DCAB	
O=C(Cn1nnn(-c2cccs2)c1=O)NCCc1ccco1	44892964	NPPURONIDJNAMY-UHFFFAOYSA-N	319.346	0.442	0	40	DCAB	
NC(=O)CN1CCCN(C(=O)CCc2ccccc2F)CC1	58202197	WAKKYIXDPLLZSS-UHFFFAOYSA-N	307.369	0.778	0	40	DCAB	
Nc1nc(N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)[nH]c(=S)n1	22607152	KLAPLZUUWBVOJV-BDAKNGLRSA-N	316.390	0.902	0	40	DCAB	
C[C@@H](Cn1cccn1)NS(=O)(=O)c1ncn(C)c1Cl	37989566	NHUAPFIDLSHWAB-QMMMGPOBSA-N	303.775	0.637	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1C	11566109	GFBLEZPOAOFDRO-UHFFFAOYSA-N	312.391	0.856	0	40	DCAB	
Cc1nc(SCC(=O)N2CCNC2=O)c(C(N)=O)c(C)c1C	8231605	BXRQVSOAFVRTOT-UHFFFAOYSA-N	322.390	0.750	0	40	DCAB	
COCC(=O)N1CCC2(CC1)C[C@@H](CN1CCN(C)CC1)O2	306139663	TWVAASASDJPFTB-AWEZNQCLSA-N	311.426	0.030	0	40	DCAB	
c1coc(-c2noc(CN3CCO[C@H](Cn4cncn4)C3)n2)c1	71876574	TWZSYBKWWXRVMK-NSHDSACASA-N	316.321	0.822	0	40	DCAB	
NC(=O)c1ccc(OCC(=O)N2CCO[C@@H]3CCC[C@H]32)cc1	71830318	NLMNZXVTWLUTCB-ZIAGYGMSSA-N	304.346	0.944	0	40	DCAB	
CCC(=O)N1CCCN(CCCN2C(=O)NC(C)(C)C2=O)CC1	71817069	GFARUYMATVWDRA-UHFFFAOYSA-N	324.425	0.651	0	40	DCAB	
CNC(=O)C1(C(=O)N2CCCN(c3cccnn3)CC2)CCC1	69918584	ITVKXHIMIDWTBJ-UHFFFAOYSA-N	317.393	0.432	0	40	DCAB	
CCN(CC)C(=O)CN(C)S(=O)(=O)c1c(C)noc1C	18940904	JWFGVMYONIDHOC-UHFFFAOYSA-N	303.384	0.780	0	40	DCAB	
CC(=O)N1CCN(C(=O)CCNC(=O)c2ccc(C)o2)CC1	96725814	CQRZWUFLDXUQSF-UHFFFAOYSA-N	307.350	0.399	0	40	DCAB	
COc1cccc(CC(=O)N2CCN(CCC(=O)O)CC2)c1	72281709	NTOUGBOMTZPAQN-UHFFFAOYSA-N	306.362	0.857	0	40	DCAB	
CC(C)(C)c1cn2c(n1)CC[C@@H](NC(=O)Cn1cnnn1)C2	97199194	GQMFTINYNKRFTJ-SNVBAGLBSA-N	303.370	0.298	0	40	DCAB	
CCN1N=C(C(=O)N2C[C@H](C)[C@@H](N3CCOCC3)C2)CCC1=O	76051998	DZOQGKGAKOPFEK-JSGCOSHPSA-N	322.409	0.164	0	40	DCAB	
COc1ccc(O[C@@H](C)C(=O)NCCN2CCOCC2)cc1	27773758	MVKAPVMYUKRGQY-ZDUSSCGKSA-N	308.378	0.911	0	40	DCAB	
Cc1cc(CS(=O)(=O)N[C@@H](C[C@@H]2CCOC2)C(=O)O)on1	548536371	ZSYAAMUOWJCWOV-ONGXEEELSA-N	318.351	0.282	0	40	DCAB	
COC(=O)CCN(C(=O)C(C)(C)C)[C@H]1CCS(=O)(=O)C1	32641447	NFLCCWNNOQHHOM-JTQLQIEISA-N	305.396	0.611	0	40	DCAB	
C[C@@H]1c2ncc(Cn3cncn3)n2CCN1Cc1cnn(C)c1	96062084	GROPXAYPVLRXAA-GFCCVEGCSA-N	312.381	0.833	0	40	DCAB	
Cn1cc(I)c(C(=O)N2CCOCC2)n1	96528695	SLTBGLPPQBUVKD-UHFFFAOYSA-N	321.118	0.497	0	40	DCAB	
CNC(=O)[C@H]1C[C@@H]2CN(Cc3ccc4c(c3)OCO4)C[C@@H]2N1C	96190043	JTTZTKMBYQBPCK-MCIONIFRSA-N	317.389	0.666	0	40	DCAB	
COCCn1cc2c(n1)[C@@H](CNC(=O)c1cnccn1)OCC2	96044309	RTPABDSMEBJWEI-CYBMUJFWSA-N	317.349	0.363	0	40	DCAB	
c1c(CN2CCOCC2)nc2n1CCN(C1CCOCC1)C2	96197307	MJBGBLZPZPLSQZ-UHFFFAOYSA-N	306.410	0.710	0	40	DCAB	
CN(C)CC(=O)N1C[C@@H]2COC[C@]2(c2nnc(C3CC3)o2)C1	96207091	UHNWYJSQWSRNBI-IAQYHMDHSA-N	306.366	0.235	0	40	DCAB	
CN(C)C(=O)CO[C@H]1CCOC2(C1)CN(Cc1ccccn1)C2	247993519	MCAMYOFAJXECIO-HNNXBMFYSA-N	319.405	0.920	0	40	DCAB	
NC(=O)CN1CCCC[C@H]2CN(C(=O)c3ccccn3)CC[C@H]21	257262247	LKSIHGONKVOHMV-DZGCQCFKSA-N	316.405	0.884	0	40	DCAB	
O=C(c1ccnnc1)N1CCO[C@H](CCc2cc(O)ncn2)C1	257220160	DJUVBJDISOXZNS-CYBMUJFWSA-N	315.333	0.446	0	40	DCAB	
NCCC(=O)NC[C@@]1(O)CCN(c2ccnc3cccnc23)C1	257200927	AFJHZJPCGSGFQX-INIZCTEOSA-N	315.377	0.036	0	40	DCAB	
COCCN1C(=O)CCC[C@H]2CN(S(C)(=O)=O)CC[C@H]21	257280953	ONBOJUKYTHAOOE-NWDGAFQWSA-N	304.412	0.295	0	40	DCAB	
Cn1ccnc1C(=O)N1CCO[C@@H](CCc2ccnc(N)c2)C1	257269030	MOGQNMVMTTYLKS-ZDUSSCGKSA-N	315.377	0.871	0	40	DCAB	
CN(C(=S)Nc1ccccc1)[C@@H]1CS(=O)(=O)C[C@H]1O	575420747	KEHCECVXGGAULX-GHMZBOCLSA-N	300.405	0.473	0	40	DCAB	
Cc1nc(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@@H]32)sc1C	575422087	MAKCRIAHBTYZKF-SFYZADRCSA-N	303.434	0.620	0	40	DCAB	
O=C(c1cc[nH]n1)N1CCO[C@](CO)(Cc2ccc(F)cc2)C1	585276055	LNMJUXASSUCLDU-MRXNPFEDSA-N	319.336	0.995	0	40	DCAB	
O[C@@H]1[C@H](O)COC[C@H]1N1CCN(CCCc2ccccc2)CC1	585291707	RXPNJOUASSAFCS-KURKYZTESA-N	320.433	0.357	0	40	DCAB	
CC[C@H](O)CN1CCN(C(=O)[C@@H]2C[C@@H]2c2cnn(C)c2)CC1	69901734	WXYOXQLAKIVAIE-RRFJBIMHSA-N	306.410	0.439	0	40	DCAB	
O=C([C@@H]1COc2ccccc2O1)N1CC(Cn2cncn2)C1	952993437	WQVOCBGLLXXUCR-AWEZNQCLSA-N	300.318	0.577	0	40	DCAB	
CN(C)c1ccc(C(=O)N2CCN([C@H]3CCC[C@H]3O)CC2)nn1	72269908	IFNGWQLIRITOQJ-UONOGXRCSA-N	319.409	0.214	0	40	DCAB	
CC(C)Cc1nc(CN2CCc3nn(C)c(=O)cc3C2)no1	72302455	OGQDFWSXOHIOSH-UHFFFAOYSA-N	303.366	0.920	0	40	DCAB	
C[C@H]1NC(=S)N(C[C@H]2CN(Cc3ccccc3)CCO2)C1=O	12924540	VLAOUUISLNZGAM-TZMCWYRMSA-N	319.430	0.993	0	40	DCAB	
COCCC(=O)NCCn1nc([C@H]2CCNC2)c2cccnc21	19593252	USBCOTJXOSRQCB-LBPRGKRZSA-N	317.393	0.661	0	40	DCAB	
COCCCn1c(=O)[nH]c(=O)c2c3c(cnc21)C(=O)CCC3	19818733	VRWAKBMFIRUKPD-UHFFFAOYSA-N	303.318	0.640	0	40	DCAB	
O=C1CCCc2c1cnc1c2c(=O)[nH]c(=O)n1C[C@@H]1CCCO1	19818741	UCYCIVOZCAUUIW-VIFPVBQESA-N	315.329	0.783	0	40	DCAB	
COc1nccnc1O[C@@H]1CCCN(C(=O)[C@H]2CCOC2)C1	225495860	TUFMVIDVLJYIGI-NWDGAFQWSA-N	307.350	0.892	0	40	DCAB	
O=C(NCC(=O)N1CCC1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1	1889139004	ZSJLOSLSZLXXEN-NSHDSACASA-N	319.336	0.527	0	40	DCAB	
O=S(=O)(NC1CCN(c2ccn3nccc3n2)CC1)C1CC1	2086861396	KTMBDQBUAUAQJG-UHFFFAOYSA-N	321.406	0.780	0	40	DCAB	
COc1cccc(S(=O)(=O)N2CC(N3C(=O)CCC3=O)C2)c1	206953816	YVVXRYMEICTMDV-UHFFFAOYSA-N	324.358	0.217	0	40	DCAB	
CSCC[C@@H]1NC(=O)N(CC(=O)N[C@H](C)C(C)C)C1=O	20823635	MGBWCHCVSRQOHR-ZJUUUORDSA-N	301.412	0.821	0	40	DCAB	
O=C(CN1CCC[C@H](O)C1)N[C@@H]1CCN(Cc2ccccc2)C1	20942021	UPDHAVJZLGTVOX-SJORKVTESA-N	317.433	0.834	0	40	DCAB	
NC(=O)[C@H](c1ccccc1)N1CCC(N2CCNC2=O)CC1	53283637	WDPRLKIOVPJLHQ-AWEZNQCLSA-N	302.378	0.703	0	40	DCAB	
CN1[C@@H]2C[C@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@H](O)C2	5525710	WTQYWNWRJNXDEG-OLMNGRFOSA-N	305.374	0.902	0	40	DCAB	
Cc1ccc(C(=O)[C@@H]2CC(=O)N=C(N3CCOCC3)N2)cc1	6661203	GXGMHFWDXOKRLH-ZDUSSCGKSA-N	301.346	0.754	0	40	DCAB	
CSCc1nnc(S[C@@H](C)C(=O)N2CCNC2=O)o1	9457154	FEUJIWALYPIAFI-LURJTMIESA-N	302.381	0.965	0	40	DCAB	
CCCCNC(=O)[C@H]1C[C@@H](c2ccco2)NS(=O)(=O)N1C	12159738	OAVOEWIWHZQIPJ-WDEREUQCSA-N	315.395	0.776	0	40	DCAB	
Cc1nc(N2CCC[C@H](NC(=O)[C@@H]3CCCO3)C2)[nH]c(=O)c1C	12743187	LECMQEFOWNFSOX-STQMWFEESA-N	320.393	0.651	0	40	DCAB	
C[C@H]1C[C@@H](C)CN([C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)C1	12909950	IDOMCNAYGAWNAG-AXFHLTTASA-N	322.409	0.215	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)c2ccc(O)c(C(=O)O)c2)C[C@@H](C)O1	13196598	XYIFMABRTZDEHM-DTORHVGOSA-N	315.347	0.888	0	40	DCAB	
C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)CN1CCCC1	14189088	NFEWQJMQOHFUCZ-NSHDSACASA-N	323.418	0.707	0	40	DCAB	
Cc1nc2sccn2c(=O)c1S(=O)(=O)N1CCOCC1	16249195	RITDJSBHYMSOBN-UHFFFAOYSA-N	315.376	0.085	0	40	DCAB	
C[C@@H]1CN(C(=O)[C@H]2CCCN(S(C)(=O)=O)C2)C[C@@H](C)O1	28223364	DLLCSBPBRHDOFU-UTUOFQBUSA-N	304.412	0.294	0	40	DCAB	
C[C@@H]1CN(C(=O)CCn2nc(O)c3ccccc3c2=O)CCO1	29986668	HDTUFJONUYRVPL-LLVKDONJSA-N	317.345	0.740	0	40	DCAB	
Cc1cccc(C)c1OC[C@@H](O)CN[C@@H]1CCS(=O)(=O)C1	32230022	RHYBOLJDONTVES-KGLIPLIRSA-N	313.419	0.820	0	40	DCAB	
CC(=O)N1CCN(CC(=O)NCCOc2cccc(C)c2)CC1	36389820	MNYSBSVFPDEJHV-UHFFFAOYSA-N	319.405	0.654	0	40	DCAB	
NS(=O)(=O)c1ccc(CCNC(=O)c2ccoc2)s1	40218143	JOAKQDRHMBJGDV-UHFFFAOYSA-N	300.361	0.961	0	40	DCAB	
C[C@@H](OCCCNC(=O)C[C@@H]1NC(=O)NC1=O)c1ccccc1	42853189	NETZVWBDINGHHT-YPMHNXCESA-N	319.361	0.869	0	40	DCAB	
CN1C[C@H](C(=O)NCc2ccc(S(C)(=O)=O)cc2)CC1=O	43083055	ZWJBORHOTJBIBE-LLVKDONJSA-N	310.375	0.185	0	40	DCAB	
CN(CCC(=O)O)S(=O)(=O)c1cncc(Br)c1	44243058	VWGLAVFSYWOXDV-UHFFFAOYSA-N	323.168	0.939	0	40	DCAB	
C[C@@H](C(=O)NC1CC1)S(=O)(=O)Cc1noc(C(C)(C)C)n1	44938702	YVUQYWRVVQHTMZ-QMMMGPOBSA-N	315.395	0.949	0	40	DCAB	
C[C@@H](C(=O)NCc1ccnc(N2CCCC2)c1)S(C)(=O)=O	44951781	DVBWIQCHHMORJJ-NSHDSACASA-N	311.407	0.731	0	40	DCAB	
C[C@H](C(=O)NCc1cccnc1N1CCOCC1)n1ccnc1	45883364	DXQDIDYFWGBWFN-CYBMUJFWSA-N	315.377	0.992	0	40	DCAB	
Cc1csc(N2CCN(C(=O)[C@@H]3CCN(C)C(=O)C3)CC2)n1	48165829	PJJCEFJABDHCIG-GFCCVEGCSA-N	322.434	0.969	0	40	DCAB	
Cc1ccc(N[C@@H](C)C(=O)NC(N)=O)c(OCC(=O)N(C)C)c1	58158525	VTLGQVFIFGJYEJ-JTQLQIEISA-N	322.365	0.457	0	40	DCAB	
O=C(NCCN1CCCS1(=O)=O)c1ccc(O)c(Cl)c1	58216589	XRTPOFPGMOQONL-UHFFFAOYSA-N	318.782	0.811	0	40	DCAB	
O=C(N[C@@H]1CCN(C2CC2)C1)[C@H]1CCCN(C(=O)C2CC2)C1	58421046	NCRLLQIQJBMJGZ-UONOGXRCSA-N	305.422	0.988	0	40	DCAB	
CCc1nc(C)c(C(=O)N[C@H](C)c2nnc3n2CCNCC3)o1	67847610	NXMROPWEOPGLAA-SNVBAGLBSA-N	318.381	0.774	0	40	DCAB	
OCCN1CCN(CCCc2nnnn2-c2ccccc2)CC1	69383456	NPVBCOMANXMZRQ-UHFFFAOYSA-N	316.409	0.205	0	40	DCAB	
CN1CCO[C@H](CNCC(=O)N[C@@H]2CCOc3ccccc32)C1	69626413	YTGUSCDNUHBHQF-UKRRQHHQSA-N	319.405	0.547	0	40	DCAB	
Cc1cc(CNC(=O)CN2CCN(C[C@@H](C)O)CC2)ccc1F	69652424	CCILTQVBLSYDCZ-CQSZACIVSA-N	323.412	0.749	0	40	DCAB	
Cc1ccc2nc(CN[C@H]3CCc4ncnn4C3)cc(=O)n2c1	69949728	PBYUGPKZYPTEAG-LBPRGKRZSA-N	310.361	0.699	0	40	DCAB	
CC[C@@H]1CN(Cc2nnc(C3CC3)n2C)CCN1C[C@@H](C)O	71864701	MQHLPVFJGXJCBB-TZMCWYRMSA-N	307.442	0.970	0	40	DCAB	
C[C@@H](NCCn1cccn1)C(=O)NCc1ccc2c(c1)OCO2	72267810	CMUMACVTGDEJGY-GFCCVEGCSA-N	316.361	0.906	0	40	DCAB	
O=C(CCNC(=O)c1cnccn1)NC[C@H]1C[C@@H]2C=C[C@H]1C2	72405499	PVMQSFUNNGUIBW-FRRDWIJNSA-N	300.362	0.925	0	40	DCAB	
NC(=O)NCCNC(=O)c1cccc(NC(=O)c2ccco2)c1	75141310	ZHBHEZFYLDRGMH-UHFFFAOYSA-N	316.317	0.930	0	40	DCAB	
COc1ccc(CNC(=O)N2C[C@H]3C[C@@H]2C(=O)O3)cc1OC	75162540	CYERBOKMLQVCGV-GHMZBOCLSA-N	306.318	0.913	0	40	DCAB	
O=C(c1ccc2c(c1)OCCCO2)N1CCN(CCO)CC1	75572105	VZCDOWWMKKSGBZ-UHFFFAOYSA-N	306.362	0.598	0	40	DCAB	
C[C@@H]1CN(C(=O)[C@@H]2CC(=O)N(CC(F)(F)F)C2)C[C@H]1N(C)C	76050479	NMJIPBLNHQYBOE-GMTAPVOTSA-N	321.343	0.806	0	40	DCAB	
C[C@H]1CN(C(=O)CCCn2cncn2)C[C@@H]1N1CCOCC1	76053110	RDNKBOIDZDPPGV-KBPBESRZSA-N	307.398	0.237	0	40	DCAB	
O=C(NCCCN1C(=O)CNC1=O)c1ccc2ccccc2n1	78712865	MLDIGXKNXJKLHX-UHFFFAOYSA-N	312.329	0.907	0	40	DCAB	
Cc1cc([C@H]2CCCN(CCCNS(C)(=O)=O)C2)n[nH]1	89599039	QSMFJUIECIFONH-LBPRGKRZSA-N	300.428	0.837	0	40	DCAB	
Cn1nccc1[C@@H]1CCCN(CCN2C(=O)NC(C)(C)C2=O)C1	89917027	BGALXHGIBIFNNU-GFCCVEGCSA-N	319.409	0.930	0	40	DCAB	
CN([C@H](C(N)=O)c1cccc(Br)c1)S(C)(=O)=O	93049704	UTOMRUZATOGCHS-VIFPVBQESA-N	321.196	0.867	0	40	DCAB	
Cc1ccc(N2CCC[C@H](NC[C@H](O)Cn3cccn3)C2)nn1	95373368	FAPYZMQGWRUMMQ-GJZGRUSLSA-N	316.409	0.601	0	40	DCAB	
CO[C@H]1CCCN(C(=O)[C@H](NS(C)(=O)=O)C(C)(C)C)C1	95972002	MZIISMXSEUMGGC-QWRGUYRKSA-N	306.428	0.588	0	40	DCAB	
COCCN1CC[C@]2(COCCN(Cc3cnn(C)c3)C2)C1	96062296	LROAZFVIKLMTLN-INIZCTEOSA-N	308.426	0.591	0	40	DCAB	
CCC(CC)c1nnc(NC(=O)C[C@H]2NC(=O)NC2=O)s1	97915161	DENBMTXHQOHYBS-SSDOTTSWSA-N	311.367	0.978	0	40	DCAB	
COCCNC(=S)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2	103505975	MKSDTKWEEMIEGJ-VXGBXAGGSA-N	307.419	0.788	0	40	DCAB	
Cn1ncnc1S(=O)(=O)Cc1nc(-c2cccs2)n[nH]1	195059962	LBKWMEBIKSTLGE-UHFFFAOYSA-N	310.364	0.636	0	40	DCAB	
COC(=O)[C@H]1C[C@@H](Oc2ccccc2F)CN1S(C)(=O)=O	206804648	WJWYPMVKXAAGHN-MWLCHTKSSA-N	317.338	0.780	0	40	DCAB	
C[C@@]1(NC(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)CCS(=O)(=O)C1	217990575	YEHHJPKSHIPXOT-ADADXYTCSA-N	313.375	0.203	0	40	DCAB	
C[C@@H](C(=O)NCC(N)=O)n1cc(COc2ccccc2)nn1	257173068	BZDJGDAHHGUKSU-JTQLQIEISA-N	303.322	0.020	0	40	DCAB	
Cc1cc(O)nc([C@H]2CN(C(=O)c3cnccn3)CCO2)n1	257233166	GOCBZWGWRCILAT-LLVKDONJSA-N	301.306	0.494	0	40	DCAB	
COCC(=O)N1CC2(C1)OCC[C@H]2COCc1ccccn1	306131133	JXQOLUNASNRFOZ-ZDUSSCGKSA-N	306.362	0.862	0	40	DCAB	
CN(C)c1ncccc1N(C)C(=O)CN1CCC(=O)NC1=O	331206144	ZKWGSVOKVQTDPZ-UHFFFAOYSA-N	305.338	0.052	0	40	DCAB	
CN1CCC[C@@]2(CCN(c3ncccc3S(N)(=O)=O)C2)C1	549190456	PEGDRNZLOARPTK-CQSZACIVSA-N	310.423	0.651	0	40	DCAB	
Cc1noc(CC(=O)N2C[C@@H]3[C@@H](C2)n2cccc2C(=O)N3C)n1	585109895	IHUAPHKQFVJVKV-VXGBXAGGSA-N	315.333	0.260	0	40	DCAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)CN(C)C1CCCC1	585288236	SEJDZSWVPCFFQM-FMKPAKJESA-N	314.426	0.748	0	40	DCAB	
COCc1cn(C[C@H]2OC[C@H](O)[C@H]2NCc2cccs2)nn1	1549159189	IKHGVBWXOYOVHM-BFHYXJOUSA-N	324.406	0.404	0	40	DCAB	
COC[C@H]1CN(C)C[C@@]12CCN(C(=O)Cn1ccccc1=O)C2	1565550100	PISYMIXNPOWKJN-RHSMWYFYSA-N	319.405	0.275	0	40	DCAB	
CCc1cc(N2CCO[C@H](C(=O)N3CCSCC3)C2)ncn1	1888834279	SGKAKIVVFUXLQH-ZDUSSCGKSA-N	322.434	0.820	0	40	DCAB	
COCCc1nsc(N2CCO[C@@H](C(=O)NC3CC3)C2)n1	1889090334	CXTOZOUXFGVOJJ-SNVBAGLBSA-N	312.395	0.211	0	40	DCAB	
Cn1ccc2c(N3CC(C(=O)N4CCOCC4)C3)ncnc21	2298194308	KIBOBPWOHRSXCP-UHFFFAOYSA-N	301.350	0.263	0	40	DCAB	
NS(=O)(=O)N1CCCN(Cc2cccc(Cl)n2)CC1	72630588	BNZMBHQXQOJBAX-UHFFFAOYSA-N	304.803	0.446	0	40	DCAB	
O=C(S)CNC(=O)c1ccccc1C(=O)NCC(=O)S	1715379	RWRGGNDXZDGYOT-UHFFFAOYSA-N	312.372	0.059	0	40	DCAB	
COC(=O)[C@H](NC(=O)OC(C)(C)C)C1CCS(=O)(=O)CC1	2527613	AMGAHYUHOCOXTN-SNVBAGLBSA-N	321.395	0.878	0	40	DCAB	
O=C(NC[C@H]([C@H]1CCOC1)N1CCOCC1)c1cccnc1	42394556	WYFCIRSYNQDMAA-LSDHHAIUSA-N	305.378	0.549	0	40	DCAB	
O=C1NC(=O)C2(CCN(C(=S)N[C@@H]3C[C@H]4CC[C@H]3C4)CC2)N1	107328994	JBNUGUFUPQCNAC-GARJFASQSA-N	322.434	0.724	0	40	DCAB	
CCOC(=O)C1=C(CN2C[C@H](C)OC[C@@H]2C)NC(=O)N[C@@H]1C	27642606	GMQLJFHVJCXQHU-GARJFASQSA-N	311.382	0.614	0	40	DCAB	
Cc1ccc(SCC(=O)N[C@H]2CCS(=O)(=O)C2)nc1	58225636	XYCMRKATITXHGP-JTQLQIEISA-N	300.405	0.785	0	40	DCAB	
O=C(Nc1ccc[nH]c1=O)[C@H]1CC(=O)N(Cc2ccco2)C1	58269099	SHAFCVSADOPVJB-JTQLQIEISA-N	301.302	0.955	0	40	DCAB	
NC(=O)CN1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1	36390260	IDXZVUSRUZPWPC-UHFFFAOYSA-N	317.798	0.132	0	40	DCAB	
O=C(O)c1cccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1	11755824	XWOSWGHVFUMWOU-JTQLQIEISA-N	304.345	0.346	0	40	DCAB	
COc1ccc(CCNC(=O)C(=O)NCCCN(C)C)cc1	170341225	VTZPDVCGRFFOGW-UHFFFAOYSA-N	307.394	0.422	0	40	DCAB	
CCn1cnnc1CNC(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1	60583698	KRHXQGYROKXPNH-QMMMGPOBSA-N	319.287	0.325	0	40	DCAB	
CCOc1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1	6314754	ZHTUIRHBJKWRNU-UHFFFAOYSA-N	312.391	0.938	0	40	DCAB	
COc1ccc(OCC(=O)NC(=S)N2CCOCC2)cc1	6405764	IPQKRAUTCBFEHL-UHFFFAOYSA-N	310.375	0.807	0	40	DCAB	
COC[C@@H](C)NC(=O)[C@H](C)NS(=O)(=O)c1ccc(F)cc1	27472584	BSJJCUWSJQMJJN-ZJUUUORDSA-N	318.370	0.644	0	40	DCAB	
C[C@@H]1CN(C2CCN(C(=O)C3=NN(C)C(=O)CC3)CC2)CCO1	71821642	FJUZAUCZIIWKRW-GFCCVEGCSA-N	322.409	0.306	0	40	DCAB	
CC(=O)N[C@@H](C(=O)Nc1ccc(-n2cnnn2)cc1)C(C)C	8344936	CCSUATSHXDMULI-CYBMUJFWSA-N	302.338	0.762	0	40	DCAB	
COC(=O)CCN(C[C@H]1CCCO1)C(=O)c1ccnc(C)n1	71908079	RKJKFSZNBYWLNX-GFCCVEGCSA-N	307.350	0.969	0	40	DCAB	
COCc1ccccc1CNC(=O)CN1CCC[C@@H]1C(N)=O	71904303	RXMDXSWDBQTJCR-CQSZACIVSA-N	305.378	0.399	0	40	DCAB	
CC(=O)NCCNC(=O)[C@H]1CC(=O)N(c2ccc(C)c(F)c2)C1	27672213	OVFPNPNXDMNAAR-LBPRGKRZSA-N	321.352	0.739	0	40	DCAB	
Cc1nccc(C(=O)N[C@H](C(=O)N2CCOCC2)C(C)C)n1	84210330	ZIASUZCEKNOQJR-ZDUSSCGKSA-N	306.366	0.398	0	40	DCAB	
Cc1cc(C(=O)NCC(=O)N2CCOCC2)nn1C(C)(C)C	95989250	HEQNJJABDLEJOH-UHFFFAOYSA-N	308.382	0.535	0	40	DCAB	
Cc1ccc(S(N)(=O)=O)cc1C(=O)N[C@@H]1CCCN(C)C1	95954116	ITBFUHAHNOTIFO-LLVKDONJSA-N	311.407	0.466	0	40	DCAB	
CCc1n[nH]c([C@H]2CN(Cc3ccn(C)c(=O)c3)CCO2)n1	89289845	HXNTWXYHPBGDBS-GFCCVEGCSA-N	303.366	0.639	0	40	DCAB	
O=C(CN1CCC[C@@H](N2CCCC2)CC1)NC(=O)NC1CC1	89819068	HTTHKGQFOHLDPN-CQSZACIVSA-N	308.426	0.925	0	40	DCAB	
Cn1cc(C(=O)N[C@@H]2Cc3cnccc3NC2=O)c(C2CC2)n1	1548793325	HEWUWFPWOMTNOO-CYBMUJFWSA-N	311.345	0.986	0	40	DCAB	
Cc1nc([C@H]2CCCN2S(=O)(=O)c2cn(C)cn2)cc(=O)[nH]1	72364529	BLUITHFFUJBADO-LLVKDONJSA-N	323.378	0.338	0	40	DCAB	
NS(=O)(=O)NC[C@H]1CCCN(Cc2ccnc(Cl)c2)C1	78656582	HUOILLCLKWMBKD-LLVKDONJSA-N	318.830	0.740	0	40	DCAB	
O=C(NCCc1cccs1)C1CN(C(=O)c2cnccn2)C1	70809124	XGNLFAONCYJMBO-UHFFFAOYSA-N	316.386	0.969	0	40	DCAB	
CN(C)CCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2C	225676836	AEJIUGJGQJESHC-UHFFFAOYSA-N	315.420	0.440	0	40	DCAB	
O=C(Nn1ccc2c(nnc3ccnn32)c1=O)c1ccc(F)cc1	40388128	CBMSWSNOKFHVNH-UHFFFAOYSA-N	324.275	0.962	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1c[nH]c2ccc(F)cc2c1=O	44891633	BXTSXVWJKHJNAT-VIFPVBQESA-N	324.333	0.584	0	40	DCAB	
CCN1CCN(C)C(=O)C12CCN(c1ncc(C)cn1)CC2	96230245	ODEPDSGMYZEHSM-UHFFFAOYSA-N	303.410	0.918	0	40	DCAB	
CS(=O)(=O)N1Cc2ccnn2[C@@H](CCN2CCCC2=O)C1	247550574	VTBUWNLHEVINAY-LBPRGKRZSA-N	312.395	0.212	0	40	DCAB	
Cc1ccc(C(=O)N[C@@H]2CC[C@@H](N3CCOCC3)[C@@H]2O)c(O)c1	257215535	CQPOPXAAKLJCEC-IIAWOOMASA-N	320.389	0.655	0	40	DCAB	
COCC(=O)N1CC[C@@H](Cc2nccnc2-c2cn[nH]c2)C1	257343270	ZSGDUWGIBXSPJU-NSHDSACASA-N	301.350	0.904	0	40	DCAB	
CN(C)c1nccnc1[C@@H]1CN(Cc2cncn2C)CCO1	257303675	SIFBKWQTCDODQL-ZDUSSCGKSA-N	302.382	0.850	0	40	DCAB	
O=C(O)c1cnc(C(=O)Nc2cc([C@H]3CCCO3)[nH]n2)cn1	564966920	JGPMCQMGVIDXMJ-SNVBAGLBSA-N	303.278	1.002	0	40	DCAB	
CC(C)(C)NC(=O)CNC(=O)[C@H]1CS[C@]2(C)CCC(=O)N12	54459742	WDJKTQUFYQZCBM-YMTOWFKASA-N	313.423	0.471	0	40	DCAB	
COCC(=O)NCC[C@@H]1CCCCN1C(=O)c1cncnc1C	19745848	QQLJQMBOBKAHTC-ZDUSSCGKSA-N	320.393	0.932	0	40	DCAB	
Cc1nc(S(=O)(=O)NCc2c3c(nn2C)CCC3)cn1C	225819413	SFPKBFWFPOAQME-UHFFFAOYSA-N	309.395	0.429	0	40	DCAB	
O=C(OCCCOC(=O)c1cc[n+]([O-])cc1)c1cc[n+]([O-])cc1	7781421	BSZKXQFUHYVBOR-UHFFFAOYSA-N	318.285	0.357	0	40	DCAB	
Cc1cc(CN2CCO[C@@H](C(=O)N3CCSCC3)C2)on1	1888900829	MJLXMSXCSXNLLN-CYBMUJFWSA-N	311.407	0.759	0	40	DCAB	
O=C([C@@H]1CN(c2nc3ccccc3o2)CCO1)N1CCOCC1	1889136120	KNMAMSDXDXDNAR-AWEZNQCLSA-N	317.345	0.892	0	40	DCAB	
COCCN1C(=O)CO[C@H]2CCN(C3CCOCC3)CC[C@@H]21	2037849801	MFBUQZVJBIBIAI-GJZGRUSLSA-N	312.410	0.504	0	40	DCAB	
CCN=c1ccnc(N2CCN(Cc3cc(C)on3)CC2)[nH]1	2087124869	PDHHTLQOWREZNL-UHFFFAOYSA-N	302.382	0.949	0	40	DCAB	
COC[C@H]1CN(C(=O)CCc2cncnc2)Cc2cn(C)nc21	1565547140	KYVCMDJMTOAICG-CQSZACIVSA-N	315.377	0.915	0	40	DCAB	
Cc1cc(NC(=O)C(=O)NC[C@H](c2cccn2C)N(C)C)no1	11898890	IWPXQJKIAYLNAW-GFCCVEGCSA-N	319.365	0.679	0	40	DCAB	
Cc1cnc(C)c(N2CCO[C@@H](C(=O)N3CCOCC3)C2)n1	2086884559	KLHBCONYJGQACB-CYBMUJFWSA-N	306.366	0.157	0	40	DCAB	
CCn1ccc2ccn(CCNC(=O)N3CCNC3=O)c(=O)c21	575617376	OMHWCIBOEXUKEC-UHFFFAOYSA-N	317.349	0.558	0	40	DCAB	
O=C1N[C@]2(O)C(=O)c3ccccc3[C@@]2(O)N1c1cccc(O)c1	226761176	SOSVHHARGGATPT-HOTGVXAUSA-N	312.281	0.652	0	40	DCAB	
CCc1nc(C)c(C(=O)NCCN2CCCS2(=O)=O)s1	50631109	HNWJWHQEBJXNNQ-UHFFFAOYSA-N	317.436	0.779	0	40	DCAB	
NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cccnc1	51137726	GXIQIXWNQZARAC-CYBMUJFWSA-N	305.359	0.457	0	40	DCAB	
CC(C)c1cccc(O[C@@H](C)C(=O)NC(C(N)=O)C(N)=O)c1	51348742	ZAIORBMKMPIPPF-VIFPVBQESA-N	307.350	0.033	0	40	DCAB	
O=C(CN1CCN(C(=O)c2ccccn2)CC1)N1CCCC1	32731554	KBANLLOCNLGECN-UHFFFAOYSA-N	302.378	0.462	0	40	DCAB	
CCc1cc(N2CCC(N3CCNC3=O)CC2)n2ncnc2n1	52486967	XMHDADGHWUVLAV-UHFFFAOYSA-N	315.381	0.681	0	40	DCAB	
COc1cc(F)c(S(=O)(=O)NC[C@@H]2CCCN2)cc1OC	53254700	JWPBIDZOAMZPLT-VIFPVBQESA-N	318.370	0.873	0	40	DCAB	
CN(C(=O)CCNC(=O)CCn1cncn1)c1ccccc1	46910594	FTGQZVIFVQMWEX-UHFFFAOYSA-N	301.350	0.838	0	40	DCAB	
COc1ccc(-n2cnc3c(=O)n(CC(=O)O)cnc32)cc1	12394753	LSFCIDAFGLNMTC-UHFFFAOYSA-N	300.274	0.675	0	40	DCAB	
O=C(Cn1cnnn1)NC1CCN(Cc2ccccc2)CC1	61476522	DREXWKXGINCHCB-UHFFFAOYSA-N	300.366	0.454	0	40	DCAB	
O=C1CN(C(=O)[C@H]2CCCCN2C(=O)c2ccccc2)CCN1	104203096	FNVWBXNNQSZSAL-CQSZACIVSA-N	315.373	0.640	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=O)c2cn3ccccc3n2)CC1	44893850	YJIVZMBYZJAHKC-UHFFFAOYSA-N	308.363	0.052	0	40	DCAB	
COc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)cc1	100173659	VWDAZLKDVVACHR-WFGGJUAMSA-N	301.298	0.501	0	40	DCAB	
C[C@H]1CN([C@@H](C)CNC(=O)NCCc2cnn(C)c2)C[C@@H](C)O1	44971165	ZWOSCXNMWZCCPZ-MELADBBJSA-N	323.441	0.760	0	40	DCAB	
CCOC(=O)/C(C(N)=S)=C1/NN=C([C@@H](O)c2ccccc2)O1	108775380	KNTSJNFQWBXKAS-JMZICWNOSA-N	321.358	0.714	0	40	DCAB	
O=C(CS(=O)(=O)Cc1ccccc1)N[C@@H]1CCCCNC1=O	46107580	RQLBOKPFYLSYEC-CYBMUJFWSA-N	324.402	0.386	0	40	DCAB	
N=C(N)NC1=NC(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S1	13637688	ZSOQCVIVXBFXKH-MRVPVSSYSA-N	309.326	0.635	0	40	DCAB	
C[C@H]1C[C@@H](C)CN(C(=O)Cn2nnn(-c3cccs3)c2=O)C1	14022561	XBLUQGPPKLDTID-PHIMTYICSA-N	321.406	0.995	0	40	DCAB	
CC(=O)N[C@H]1CCCN(C(=O)NCc2cccnc2N(C)C)C1	65554648	FKULORPEZJONEK-AWEZNQCLSA-N	319.409	0.958	0	40	DCAB	
CCOC[C@@H]1CCN(C)C2(C1)CN(C(=O)c1cn(C)cn1)C2	306139591	TVNOENFPRCCKSC-CYBMUJFWSA-N	306.410	0.993	0	40	DCAB	
O=C(O)c1c(S(=O)(=O)NC2CC2)sc2c1CCNC2	67785356	BKWZBEFNXIPJJU-UHFFFAOYSA-N	302.377	0.533	0	40	DCAB	
Cn1cc([C@@H]2CCCN2CCN2C(=O)NC(C)(C)C2=O)cn1	71797216	SUPORJYWXMSUNO-LBPRGKRZSA-N	305.382	0.887	0	40	DCAB	
COc1ccc(OC)c(C(=O)N2CCN(C[C@H](C)O)CC2)c1	71871038	FOBJTOWQEWOGDX-LBPRGKRZSA-N	308.378	0.842	0	40	DCAB	
CS(=O)(=O)CCN1CCN(c2ccc(Cl)cn2)CC1	71833225	PJOYFDNJLULWFZ-UHFFFAOYSA-N	303.815	0.902	0	40	DCAB	
CN(CC(=O)N1CCC[C@H]1[C@@H]1CCCN1C)c1cnccn1	69840737	YZZUHGVMQYBOAY-KBPBESRZSA-N	303.410	0.998	0	40	DCAB	
CN(C)C[C@@H]1CN(CC(=O)NCCc2cccs2)CCO1	69849496	LMFBZVMKMKDVHP-CYBMUJFWSA-N	311.451	0.669	0	40	DCAB	
COc1ccnc(N2CCN(c3nccc(OC)n3)[C@@H](C)C2)n1	69902591	ICGOAIZYCHCOII-NSHDSACASA-N	316.365	0.999	0	40	DCAB	
CS(=O)(=O)CCS(=O)(=O)NCc1ccc(Cl)cc1	72296303	KEEFVBYXKUXGJY-UHFFFAOYSA-N	311.812	0.804	0	40	DCAB	
COC(=O)CN(CCN1CCOCC1)C(=O)c1cc(C)oc1C	75136870	IRRFFAPJJFDBHY-UHFFFAOYSA-N	324.377	0.844	0	40	DCAB	
CCN1C[C@@H](NS(=O)(=O)c2cccc(C(N)=O)c2)[C@H](C)C1	76058366	QHLODQSUAKNYLR-ZWNOBZJWSA-N	311.407	0.404	0	40	DCAB	
COCCNC(=O)c1c(-n2cnnn2)sc2c1CCCC2	32093672	VCMNVEAGLDQJAA-UHFFFAOYSA-N	307.379	0.979	0	40	DCAB	
O=c1onc(-c2cccnc2)n1CCn1nc2ccccn2c1=O	69630423	GSXXPDKIULLJAF-UHFFFAOYSA-N	324.300	0.408	0	40	DCAB	
CC(C)NC(=O)N[C@H]1CO[C@@H](CN2CCC(F)(F)C2)[C@@H]1O	514289043	OTGZSHYAYYDWGH-GARJFASQSA-N	307.341	0.163	0	40	DCAB	biogenic,in-vitro
Cc1nn(C)c(C)c1CC(=O)N1CC[C@H](O)[C@]2(CCCO2)C1	257315907	VDFHXNJOXQIMFZ-HOCLYGCPSA-N	307.394	0.722	0	40	DCAB	
NC(=O)C1(CNC(=O)NCCc2ccccc2)CCOCC1	42863359	IVJAPCSUIJKNBK-UHFFFAOYSA-N	305.378	0.810	0	40	DCAB	
Cn1ccnc1-c1nccnc1C[C@@H]1CCN(S(C)(=O)=O)C1	257248149	JCHZQMKKIQBNJK-NSHDSACASA-N	321.406	0.701	0	40	DCAB	
CSCC(=O)N1CC2(C[C@H](OCC(=O)N(C)C)CS2)C1	575402386	BXOJYGNNWARIPI-JTQLQIEISA-N	318.464	0.541	0	40	DCAB	
CC(C)NC(=O)c1cn2c(n1)[C@H](C)N(C(=O)[C@H]1CCOC1)CC2	585096648	XXLIXYSXQSEXHF-RYUDHWBXSA-N	320.393	0.961	0	40	DCAB	
CC(C)C(=O)N1Cc2cncn2[C@@H](C(=O)N2CCCCO2)C1	585095979	IDXJURWIOGAEMB-CYBMUJFWSA-N	306.366	0.976	0	40	DCAB	
CCCCN(CC(N)=O)CC(C)CN(CCCC)CC(N)=O	69815720	UAXLAPRRFSMRMP-UHFFFAOYSA-N	314.474	0.797	0	40	DCAB	
O=C(Cn1nc(-c2ccccc2)ccc1=O)NC(=O)NC1CC1	54658602	QBPQEQUKDLELOB-UHFFFAOYSA-N	312.329	0.899	0	40	DCAB	
O=C(NCc1ccccc1OC(F)(F)F)[C@H]1C[C@H](O)CN1	40855953	OVIRACXPWNSNHH-VHSXEESVSA-N	304.268	0.924	0	40	DCAB	
COC(=O)CC(C)(C)CC(=O)N(C)[C@@H]1CCS(=O)(=O)C1	95451406	HDFMMXOGRUASFM-SNVBAGLBSA-N	305.396	0.611	0	40	DCAB	
COC[C@@H](C)NS(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](C)O2	12187761	XGNBAXUDEADLSG-BDAKNGLRSA-N	314.363	0.719	0	40	DCAB	
COc1ccc(C(=O)N2CCOCC2)nc1N1CCOCC1	19872911	QGZMVBNVANOCAI-UHFFFAOYSA-N	307.350	0.399	0	40	DCAB	
CC(=O)NS(=O)(=O)c1ccc(-c2ccc(C(N)=O)o2)cc1	226302091	PWFWLBWPZNQXTE-UHFFFAOYSA-N	308.315	0.870	0	40	DCAB	
O=C(c1ccco1)N1CCN(C2CCS(=O)(=O)CC2)CC1	238868710	MJMOPRGNIBWBFG-UHFFFAOYSA-N	312.391	0.615	0	40	DCAB	
O=C(N[C@H]1CCN(c2ccc3nncn3n2)C1)O[C@H]1CCOC1	390832476	ZPMGRYURZZAXQP-QWRGUYRKSA-N	318.337	0.218	0	40	DCAB	
Cc1nnc(SCC(=O)N(C)c2ccccc2)n(N)c1=O	3303863	UHYYQDBCSIQUDA-UHFFFAOYSA-N	305.363	0.416	0	40	DCAB	
O=C([C@H]1CN(c2nccn3nccc23)CCO1)N1CCCC1	1889114145	FKGHFWGSIHCASM-CYBMUJFWSA-N	301.350	0.557	0	40	DCAB	
Cc1cccc(C(=O)N2CC[C@@H]3OCC(=O)N(C)C[C@H]3C2)n1	2037985038	VXIQUECTCRINKO-JSGCOSHPSA-N	303.362	0.709	0	40	DCAB	
CCn1nccc1C(=O)N1C[C@@H]2OCCN(CC3CC3)[C@H]2C1	2056224043	PADZPSRJLIVLDZ-GJZGRUSLSA-N	304.394	0.838	0	40	DCAB	
O=C(Cn1ncccc1=O)NCc1cn(-c2cccs2)nn1	575617211	RAPVOOZZIQXGMR-UHFFFAOYSA-N	316.346	0.202	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1cccc(Cl)c1	224224	UELNDWUOZKIWMY-UHFFFAOYSA-N	315.738	0.826	0	40	DCAB	
Cn1ncc2c(N3CCC[C@@H](CNS(C)(=O)=O)C3)ncnc21	32923717	WCECAMDQJUVDOQ-JTQLQIEISA-N	324.410	0.129	0	40	DCAB	
O=C(O)CC[C@H](NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)C(=O)O	5179565	YUJHXZPGZLBIPU-VGMNWLOBSA-N	301.295	0.312	0	40	DCAB	
CCNC(=O)NC(=O)CSc1nnnn1-c1cccc(F)c1	5219987	UFSOELJLMCLCTD-UHFFFAOYSA-N	324.341	0.739	0	40	DCAB	
CCOC(=O)CCC(=O)NCc1n[nH]c(=O)c2ccccc12	5313231	JADNJPCNJSZFTA-UHFFFAOYSA-N	303.318	0.883	0	40	DCAB	
COc1ccc(N2C(=O)C[C@H](NCCc3cnc[nH]3)C2=O)cc1	17052695	BTNCFGDKDXJXMS-AWEZNQCLSA-N	314.345	0.883	0	40	DCAB	
COc1ccc(-n2[nH]c3[nH]c(C)c(CCO)c(=O)c3c2=O)cc1	17053148	RCMVINKBHSIOHG-UHFFFAOYSA-N	315.329	0.859	0	40	DCAB	
O=C(Cn1ccc(C(F)(F)F)n1)N[C@@H]1CCS(=O)(=O)C1	27935756	FGJFCXNSKDGBSN-SSDOTTSWSA-N	311.285	0.205	0	40	DCAB	
CN(CC(N)=O)S(=O)(=O)c1cccc(Br)c1	37408610	PJIBINHXNDQNNN-UHFFFAOYSA-N	307.169	0.555	0	40	DCAB	
COc1ccc([C@@H]2OC[C@H]3O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]3O2)cc1	39416070	RFXAHIIJEKSSSM-OJVARPOJSA-N	312.318	0.202	0	40	DCAB	
Cc1cc(C)n2ncc(C(=O)N[C@H]3CCS(=O)(=O)C3)c2n1	40498443	HJVYEAUSTUFFBL-JTQLQIEISA-N	308.363	0.263	0	40	DCAB	
CCOC(=O)N1CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1	41604395	SANFPFPLSJPSPD-UHFFFAOYSA-N	306.366	0.927	0	40	DCAB	
CN(C)[C@@H](CNC(=O)N[C@H]1CCCCNC1=O)c1ccco1	44966374	RFNZTACVRQWSSX-RYUDHWBXSA-N	308.382	0.850	0	40	DCAB	
CN1C[C@H](C(=O)NCCOc2ccc3c(c2)OCO3)CC1=O	48230473	WJFSFKKCEZRQBR-SNVBAGLBSA-N	306.318	0.389	0	40	DCAB	
CN(C)C1(CNC(=O)N[C@H]2CCS(=O)(=O)C2)CCCCC1	53507726	YFPSQWFNNCVRCK-LBPRGKRZSA-N	317.455	0.737	0	40	DCAB	
O=C(CCCn1cncn1)N[C@H]1CCCc2[nH]c(=O)ccc21	54548092	IBZQEMCBWOVQLY-LBPRGKRZSA-N	301.350	0.940	0	40	DCAB	
C[C@@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCNC(=O)C1	57322861	PFZMCKQBJCRRGU-GVMDUPDNSA-N	305.422	0.892	0	40	DCAB	
CCC(CC)NC(=O)N1CCN(S(=O)(=O)N(C)C)CC1	58167806	YQTWKARQAJUVKK-UHFFFAOYSA-N	306.432	0.309	0	40	DCAB	
CCCS(=O)(=O)NCCNC(=O)Cc1cccc(F)c1	58282030	NUCMBFPGMDYZIP-UHFFFAOYSA-N	302.371	0.814	0	40	DCAB	
Cc1cc(F)ccc1NC(=O)Cn1cc(S(N)(=O)=O)cn1	58441994	GYVIDHFBEHYQQX-UHFFFAOYSA-N	312.326	0.617	0	40	DCAB	
O=C(Cc1ccc(F)cc1)NCCNC(=O)NC[C@@H]1CCCO1	65609449	JPJRMCGADALIHE-AWEZNQCLSA-N	323.368	0.963	0	40	DCAB	
CC(=O)N1CSC[C@H]1C(=O)N1CCC[C@H]1Cn1cccn1	69742188	RPYGDAZKECNSGC-STQMWFEESA-N	308.407	0.796	0	40	DCAB	
CCSc1ccc([C@@H](C)NC(=O)NC(C(N)=O)C(N)=O)cc1	71803247	GBDOAFYHBYVRSE-MRVPVSSYSA-N	324.406	0.498	0	40	DCAB	
CC(C)[C@@H](C(=O)N[C@@H]1CCc2nccn2C1)N1CCCC1=O	72279408	KOFBUVNECNZJSO-DOMZBBRYSA-N	304.394	0.961	0	40	DCAB	
NC(=O)[C@H]1CCCN(C(=O)CNc2cccc3c2OCCO3)C1	72313913	SCMHVSDSGWPZSL-NSHDSACASA-N	319.361	0.594	0	40	DCAB	
CCn1ccnc1CN1CC[C@]2(C1)NC(=O)N(C(C)C)C2=O	83843616	WYRPDWWNULZJNK-OAHLLOKOSA-N	305.382	0.808	0	40	DCAB	
CC(C)(C)[C@H](CCO)NCC(=O)NC(=O)NCC(F)(F)F	95466602	SJYWIQZFNKQCOK-QMMMGPOBSA-N	313.320	0.761	0	40	DCAB	
Cn1cc(CN2CC[C@]3(CCN(c4cnn(C)c4)C3=O)C2)cn1	96050515	DPQOWGJPRKOLKW-INIZCTEOSA-N	314.393	0.783	0	40	DCAB	
CN(C)C[C@@H]1CO[C@@]2(CCCN(C(=O)c3ccn(C)n3)C2)C1	96075479	NGTAPJXIUFBEOZ-CJNGLKHVSA-N	306.410	0.993	0	40	DCAB	
CC(C)c1cc(C(=O)N2CCN(S(C)(=O)=O)CC2)no1	96181196	QHWJOGBNMIZBKL-UHFFFAOYSA-N	301.368	0.515	0	40	DCAB	
CCc1nnc(NC(=O)CNC(=O)c2cc(C)nn2C)s1	96192407	DGEGTPYAURCPME-UHFFFAOYSA-N	308.367	0.511	0	40	DCAB	
CC(C)CN1C(=O)CO[C@H]2CN(C(=O)c3ccnnc3)C[C@@H]21	96246388	TVVXTSSFDHOVNS-STQMWFEESA-N	304.350	0.184	0	40	DCAB	
CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)O[C@@H]1CC(=O)NC1=O	100499230	SNZJUSWCTUVMKZ-RKDXNWHRSA-N	312.322	0.344	0	40	DCAB	
O=C([C@H]1C[C@H]2CN(Cc3ccncc3)C[C@H]1O2)N1CCOCC1	107264245	HIPJTKDQPUDLTR-HRCADAONSA-N	317.389	0.530	0	40	DCAB	
Cc1nc2ccccn2c1CC(=O)N1C[C@H](O)[C@]2(CCCO2)C1	257250059	JKVQUDTXWSKFLP-YOEHRIQHSA-N	315.373	0.938	0	40	DCAB	
CC(=O)N1CCC(O)(CN2CCO[C@@H](c3cnccn3)C2)CC1	257264522	LUUFXVGYLQXBFB-OAHLLOKOSA-N	320.393	0.223	0	40	DCAB	
O=C1CO[C@@H]2CCN(C(=O)c3nccc4ccccc34)C[C@@H]2N1	257311029	UHQADAJBSZVZME-UONOGXRCSA-N	311.341	0.964	0	40	DCAB	
CN1CCN(C[C@]2(O)CCN(C(=O)c3ccsc3)C2)CC1	257327280	XATZXTCSUNCYLR-OAHLLOKOSA-N	309.435	0.573	0	40	DCAB	
CCS(=O)(=O)N1CCN(c2ccc(C(F)(F)F)nn2)CC1	301829634	REIZUIHMNKDGMJ-UHFFFAOYSA-N	324.328	0.967	0	40	DCAB	
O=C(NC1CCN([C@@H]2CCS(=O)(=O)C2)CC1)c1ccoc1	390831689	UFGXHQGJTACICE-CYBMUJFWSA-N	312.391	0.661	0	40	DCAB	
COc1nc(OC)nc(N2CCC[C@H](NC(=O)C3CC3)C2)n1	1889090369	UFKKIMAINYKLAO-JTQLQIEISA-N	307.354	0.384	0	40	DCAB	
O=S(=O)(C1CC1)N1CCN(c2ccc3nccn3n2)CC1	1889139371	JZZRTFMNOIUEDR-UHFFFAOYSA-N	307.379	0.344	0	40	DCAB	
COCCC(=O)N[C@H]1CCc2onc(CN3CCOCC3)c2C1	2055732369	FIGSDKNVTCUHBW-LBPRGKRZSA-N	323.393	0.517	0	40	DCAB	
COc1ccnc(N2CCN(C(=O)[C@H]3CCC(=O)NC3)CC2)c1	104519425	SLSCJFJEPYLGOS-LBPRGKRZSA-N	318.377	0.265	0	40	DCAB	
O[C@H]1CO[C@@H](Oc2ccc(Br)cc2)[C@H](O)[C@H]1O	4028609	RYMCGIWYPIFYRA-MMWGEVLESA-N	305.124	0.267	0	40	DCAB	
Cc1cc(CN2CCN(C(=O)C3=NN(C)C(=O)CC3)CC2)no1	54459540	JHZLYPRLBRJYNM-UHFFFAOYSA-N	319.365	0.235	0	40	DCAB	
COc1ccccc1[S@@](=O)CC(=O)N[C@H]1CCCCNC1=O	95394030	NOPORXBWSSPVKK-KPWVOAKYSA-N	324.402	0.588	0	40	DCAB	
COC(=O)CNC(=O)COC(=O)c1cnc(Cl)c(Cl)c1	3297755	KPTVVTYOVGQVDB-UHFFFAOYSA-N	321.116	0.834	0	40	DCAB	
C[C@@H](C(=O)N[C@H]1CCS(=O)(=O)C1)N(C)Cc1ccccc1	35283969	MFQTWQUICLCFHM-JSGCOSHPSA-N	310.419	0.810	0	40	DCAB	
CCNC(=O)CNC(=O)CN1CCN(c2ccccc2)CC1	57355055	NLTBJRBPDVELER-UHFFFAOYSA-N	304.394	0.061	0	40	DCAB	
O=C(C1CC1)N1CCN(CCn2nc3ccccn3c2=O)CC1	26923311	NGFGPAKXOXRDON-UHFFFAOYSA-N	315.377	0.050	0	40	DCAB	
NC(=O)[C@@H]1CCCN(CN2C(=O)NC3(CCCCCC3)C2=O)C1	58169425	FGALAXFDNLVKKG-GFCCVEGCSA-N	322.409	0.786	0	40	DCAB	
CCOc1ncccc1C(=O)NCCN1CCN(C(C)=O)CC1	44936572	XNDAYAXQOUTGSS-UHFFFAOYSA-N	320.393	0.374	0	40	DCAB	
C[C@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)N1CCOCC1	58305484	AGJSWIOEVDIANI-NSHDSACASA-N	320.345	0.435	0	40	DCAB	
CC(=O)N1CCN(CC(=O)Nc2ccc3c(c2)OCCO3)CC1	36389687	MGRSMESFRIKPRY-UHFFFAOYSA-N	319.361	0.560	0	40	DCAB	
CNC(=O)CN(C)[C@@H]1CC(=O)N(CCc2ccccc2)C1=O	102815172	BYUMHZITERVKQA-CYBMUJFWSA-N	303.362	0.034	0	40	DCAB	
C[C@H](NC(=O)N1CCC[C@H](NS(C)(=O)=O)C1)[C@H]1CCCO1	48326008	GVNDOQOWEMSWHU-SDDRHHMPSA-N	319.427	0.277	0	40	DCAB	
CC(C)CN1CC[C@@H](C(=O)N2CCS(=O)(=O)C(C)(C)C2)C1	95415673	KBPVYNSNRQIZOA-CYBMUJFWSA-N	316.467	1.000	0	40	DCAB	
Cc1cc(C)n(C[C@@H]2CCCN2CCN2C(=O)CNC2=O)n1	71876088	NPIORKHKNGEALB-ZDUSSCGKSA-N	305.382	0.516	0	40	DCAB	
CCN(CC)S(=O)(=O)CCNC(=O)N1C[C@@H](C)O[C@H](C)C1	71883619	UUDXKIXUVMYNDX-VXGBXAGGSA-N	321.443	0.477	0	40	DCAB	
O[C@@H](COc1ccc(-c2nnco2)cc1)CN1CCOCC1	19908913	NKUKGAFZZSRQMB-CYBMUJFWSA-N	305.334	0.809	0	40	DCAB	
COC[C@@]1(C)NC(=O)N(C[C@@H](O)COc2cccc(C)c2)C1=O	69418770	HKQHITDFCLXJOJ-MLGOLLRUSA-N	322.361	0.692	0	40	DCAB	
CCOC[C@@H](O)CN1CCN(C(=O)Cc2cccs2)CC1	69739951	QZTHIPBABQFXGF-ZDUSSCGKSA-N	312.435	0.832	0	40	DCAB	
CCOC[C@@H](O)CN1CCN(C(=O)c2csc(C)n2)CC1	69817429	FZFYPSBPSJCGPW-LBPRGKRZSA-N	313.423	0.607	0	40	DCAB	
CCCNC(=O)CN1CCC(Nc2nccn3cnnc23)CC1	72289818	ZHYVWIMGIXWILI-UHFFFAOYSA-N	317.397	0.527	0	40	DCAB	
C[C@@H]1CN(C(=O)CN(C)Cc2nnc(C3CC3)n2C)C[C@@H](C)O1	75008813	CBEHLTPSXZWENY-VXGBXAGGSA-N	321.425	0.760	0	40	DCAB	
O=C1NC[C@@H](O)CC12CN(c1ccc(C(F)(F)F)nn1)C2	1548523505	PELYETDFWLRXJX-ZETCQYMHSA-N	302.256	0.183	0	40	DCAB	
CNC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)c(C)s1	35784219	JFOQBOIZYUITGO-UHFFFAOYSA-N	317.436	0.352	0	40	DCAB	
COC(=O)C1(CNC(=O)[C@H]2COc3ccc(O)cc3O2)CC1	521396365	QVWDOZVDEBHBJD-GFCCVEGCSA-N	307.302	0.601	0	40	DCAB	
CNC(=O)[C@@]1(C)CN(S(=O)(=O)c2ccc(F)cc2)CCO1	72379502	IRHQSOJQAAQSJZ-CYBMUJFWSA-N	316.354	0.351	0	40	DCAB	
COCc1nsc(N2CCN(S(=O)(=O)C3CC3)CC2)n1	528119877	WVPKYZYDIPBVKD-UHFFFAOYSA-N	318.424	0.299	0	40	DCAB	
Cn1nc2c(cc1=O)CN(C(=O)[C@@H]1C[C@@H]3CCCC[C@@H]3N1)CC2	225465088	OWHFUWGGERUSJV-WHOFXGATSA-N	316.405	0.586	0	40	DCAB	
CN(C)CCNC(=O)c1nc2c(o1)CN(c1ncccn1)C2	96266048	OOAPNUVJKOWVQW-UHFFFAOYSA-N	302.338	0.276	0	40	DCAB	
O=C(Cc1ccccc1O)N1CCC[C@H](n2cc(CO)nn2)C1	332396036	LORCRJCHEAZVJS-AWEZNQCLSA-N	316.361	0.882	0	40	DCAB	
CN(C)CCN1CC[C@H]2CN(C(=O)c3cccn3C)C[C@H]2C1	96246106	AFBPKJJMPSVPKQ-LSDHHAIUSA-N	304.438	0.981	0	40	DCAB	
CCCS(=O)(=O)N1C[C@H]2C(=O)N(CC3CC3)CC[C@H]2C1	96081988	ZFSSCBNLVCUHOC-QWHCGFSZSA-N	300.424	0.917	0	40	DCAB	
CCN(C)c1ncnc2c1CCN(C(=O)c1cnccn1)CC2	96058807	PIWRRKNLOXZQEI-UHFFFAOYSA-N	312.377	0.964	0	40	DCAB	
CC(C)NC(=O)N1Cc2nccn2C[C@H](Cn2cncn2)C1	96188668	KBTUXWJMTNIKSU-LBPRGKRZSA-N	303.370	0.725	0	40	DCAB	
C[C@@H](C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1)n1cnnn1	524733064	PVXIMXMOCAFXBI-JTQLQIEISA-N	324.385	0.750	0	40	DCAB	
CNC(=O)[C@@H]1CN(C)CCN(C(=O)CCc2ccccc2F)C1	257236266	HBKHDVSKQRFWOT-CQSZACIVSA-N	321.396	0.895	0	40	DCAB	
CC(=O)N1CCNC[C@H]1C(=O)NCCOc1ccccc1C	257204283	ATUWMFLXYBMQSL-AWEZNQCLSA-N	305.378	0.310	0	40	DCAB	
Cc1nc[nH]c1CN1CCN(C2CCOCC2)C[C@H](C(N)=O)C1	257268699	MMVBNGULIUZJCH-CYBMUJFWSA-N	321.425	0.116	0	40	DCAB	
CN(C)S(=O)(=O)NCc1ccncc1OCC(F)(F)F	252497669	QMPPGDIQIMEUJW-UHFFFAOYSA-N	313.301	0.919	0	40	DCAB	
CN(C)C[C@H]1CCn2nccc2CN1C(=O)c1cnccn1	585097893	SPJAXXWLEYZTGB-GFCCVEGCSA-N	300.366	0.649	0	40	DCAB	
CC(C)C[C@@H](NC(=O)CNC(=O)c1ccco1)C(=O)N(C)C	32933046	OHNAUHUNMDOEMY-LLVKDONJSA-N	309.366	0.629	0	40	DCAB	
NC(=O)c1cc([C@@H]2CCCN(Cc3nnnn3C3CC3)C2)n[nH]1	76060259	GWMSHWNXGFBLHD-SECBINFHSA-N	316.369	0.210	0	40	DCAB	
O=C(CN1CCOC1=O)N1CCC[C@H](Oc2ncc(F)cn2)C1	575605488	QGGJVNZWDJUGJZ-NSHDSACASA-N	324.312	0.438	0	40	DCAB	
Oc1cc(N2C[C@@H]3CN(c4ncc(F)cn4)C[C@H]3C2)nc(O)n1	1888843827	FIXZFIQYBYLPCM-RKDXNWHRSA-N	318.312	0.390	0	40	DCAB	
Cc1cc(N2CCO[C@@H](C(=O)NC3CC3)C2)n2nccc2n1	1888854690	QXCTZVFKOHTBHK-GFCCVEGCSA-N	301.350	0.522	0	40	DCAB	
COc1cnc(N2CCC[C@@H](C(=O)N3CCOCC3)C2)nc1	1889108473	QGTACVZDOOYBGX-GFCCVEGCSA-N	306.366	0.560	0	40	DCAB	
O=C(CN1CCOCC1)Nc1ccccc1C(=O)NC1CC1	23624890	JREKUAPGADWIKN-UHFFFAOYSA-N	303.362	0.850	0	40	DCAB	
O=C(O)[C@H]1COCCN1S(=O)(=O)c1ccc(F)c(Cl)c1	88376623	WBKKGTIIPUKPAE-SNVBAGLBSA-N	323.729	0.953	0	40	DCAB	
O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)Nc1ncn[nH]1	206242480	IYJBDSBMSYMUQY-WEDXCCLWSA-N	310.383	0.469	0	40	DCAB	
COCC(=O)N[C@@H]1CCc2onc(C(=O)NC3CCCC3)c2C1	2055745652	QWXJPXKCUCWMST-LLVKDONJSA-N	321.377	0.967	0	40	DCAB	
Cc1csc(N2CCN(C(=O)[C@@H](C)n3cncn3)CC2)n1	30701870	AOMUSLDOHRDNAZ-LLVKDONJSA-N	306.395	0.953	0	40	DCAB	
Cc1cc(C)c(S(=O)(=O)N2C[C@@H](O)C[C@@H]2C(=O)O)c(C)c1	4218969	GPKXJDJMUFBDBV-NWDGAFQWSA-N	313.375	0.820	0	40	DCAB	in-vitro
Cc1cc(C)n2nc(SCC(=O)N3CCCC3=O)nc2n1	4523540	WANGXSBUBRHJJZ-UHFFFAOYSA-N	305.363	0.982	0	40	DCAB	
C[C@@]1(c2ccc3c(c2)CCC3)NC(=O)N(CCC(N)=O)C1=O	7206609	WUJYABNTVHVYOB-INIZCTEOSA-N	301.346	0.818	0	40	DCAB	
CC(=O)c1ccc(OCC(=O)OCC(=O)N2CCNC2=O)cc1	7243163	SJIHQZMUUPOYCE-UHFFFAOYSA-N	320.301	0.363	0	40	DCAB	
Cc1ccc(N(C)S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1	8844140	SJNNCLYPEVQGDG-LBPRGKRZSA-N	303.405	0.948	0	40	DCAB	
Nc1cc(N)nc(SCC(=O)NC(=O)NCC(F)(F)F)n1	9322763	NEWAXLFCXDEWKY-UHFFFAOYSA-N	324.288	0.121	0	40	DCAB	
Cc1c(CC(=O)Nn2cnnc2)c(=O)oc2cc(O)cc(O)c12	9341617	VOVAWAJDBBGNFM-UHFFFAOYSA-N	316.273	0.417	0	40	DCAB	
C[C@H](C(=O)O)N1CC[C@]2(CCC1=O)NC(=O)c1cccnc1N2	12085897	GDNHGBQVDVKVMU-PSLIRLAXSA-N	318.333	0.419	0	40	DCAB	
C[C@@H]1C(=O)NCCN1C(=O)CCCS(=O)(=O)c1ccccc1	12443714	PYGOSMVOAYZOOA-GFCCVEGCSA-N	324.402	0.587	0	40	DCAB	
C[C@@H]1CCc2c(sc3nc(SCC(N)=O)n(N)c(=O)c23)C1	19797108	CUKZBQGYEOXYQD-ZCFIWIBFSA-N	324.431	0.874	0	40	DCAB	
CCN(CC(N)=O)S(=O)(=O)c1ccc(OC)c(Cl)c1	19930018	OBTQLDXFFLVCFX-UHFFFAOYSA-N	306.771	0.845	0	40	DCAB	
COc1ccc2c(c1OC)C(=O)O[C@@H]2NCCN1CCNCC1	20227229	RXGYTNMLKFQHHU-HNNXBMFYSA-N	321.377	0.368	0	40	DCAB	
COC(=O)c1ccc(OCc2noc(C(=O)NCCO)n2)cc1	20744659	CBANBPINNNOEOJ-UHFFFAOYSA-N	321.289	0.157	0	40	DCAB	
Cn1cc(NC(=O)Cn2ncc(N3CCCC3)cc2=O)cn1	20785593	PBNBDUGWGCAMPR-UHFFFAOYSA-N	302.338	0.216	0	40	DCAB	
CCC[C@@H](C)N(C)C(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C	41474023	NGMKZNKBAKOFQY-SNVBAGLBSA-N	318.377	0.893	0	40	DCAB	
CC(C)CN1CCO[C@H](CNC(=O)CN2CCSC2=O)C1	44874984	VTFFKUICVORGDW-GFCCVEGCSA-N	315.439	0.628	0	40	DCAB	
Cc1cc(C(=O)NC[C@@H]([C@@H]2CCOC2)N2CCOCC2)on1	44911394	PDLQHENTSJPSID-OLZOCXBDSA-N	309.366	0.450	0	40	DCAB	
COc1ccc2nnc(C(=O)NCCN3CCOCC3)nc2c1	46088291	DLYFPTPWSJEMIG-UHFFFAOYSA-N	317.349	0.095	0	40	DCAB	
CC[C@H](C)[C@@H](NC(=O)CN1CCC(CO)CC1)C(=O)OC	46090698	YUNLGXRGEXROSA-SMDDNHRTSA-N	300.399	0.395	0	40	DCAB	
Cc1nn(C)c(Cl)c1/C=C/C(=O)N1CCO[C@@H](C(=O)O)C1	49864793	BILNBYJJAPDTSR-HMDXOVGESA-N	313.741	0.707	0	40	DCAB	
COc1cccc(CN(C)Cc2cc(=O)n(C)c(=O)n2C)c1	56640581	HFTNXTIAWFWVQA-UHFFFAOYSA-N	303.362	0.725	0	40	DCAB	
O=C(NCc1ccnc(N2CCOCC2)c1)NCc1cc[nH]n1	65434526	WWXCRTATAHOCPU-UHFFFAOYSA-N	316.365	0.641	0	40	DCAB	
O=C(NCCN1CCOCC1)N[C@@H]1CCN(c2ccccc2)C1	65610078	GJUGIBLASQSLNA-OAHLLOKOSA-N	318.421	0.897	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CCCN(C(=O)Cc2ccccc2O)C1	69347552	YRLNLCXCKCKATH-GFCCVEGCSA-N	312.391	0.475	0	40	DCAB	
CCN(CC)CC(=O)N1CCN([C@H](C)C(=O)N2CCCC2)CC1	69529611	YEWHTPBVFSJYFV-OAHLLOKOSA-N	324.469	0.483	0	40	DCAB	
Cn1cc(Cn2cnc3c(nnn3-c3ccccc3)c2=O)cn1	69778049	FYYNRUOMWPCVOF-UHFFFAOYSA-N	307.317	0.759	0	40	DCAB	
COC(=O)C1CCN(C(=O)CN2CCCC[C@H]2[C@H](C)O)CC1	69847679	RIDCKLYMDDJZSB-JSGCOSHPSA-N	312.410	0.633	0	40	DCAB	
CN(c1ccc2nnnn2n1)[C@@H]1CCCN(c2cccnn2)C1	71859460	VHUKTXFVVKNGHJ-LLVKDONJSA-N	311.353	0.415	0	40	DCAB	
O=C(CCNC[C@H]1CCCN1c1cccnn1)N1CCOCC1	72276765	XCWBFJGSCXGTDM-CQSZACIVSA-N	319.409	0.284	0	40	DCAB	
CC(=O)COC(=O)[C@H]1C[C@H](O)CN1C(=O)COc1ccccc1	75145630	WUDOCHJACHQKPS-GXTWGEPZSA-N	321.329	0.159	0	40	DCAB	
C[C@H](COCc1ccccc1)C(=O)N1CCN(CCO)CC1	75572792	SWDNIHMLQPHPSD-OAHLLOKOSA-N	306.406	0.976	0	40	DCAB	
CCC[C@H]1CN(CC(=O)NC2CC2)CCN1CC(=O)NC1CC1	79058956	UXTWKYYAZYMXID-HNNXBMFYSA-N	322.453	0.330	0	40	DCAB	
CC[C@H]1CN(C(=O)CCc2cnn(C)c2)C[C@@H]1N1CCOCC1	84735832	ZKVVYIBXJFJQCP-HOTGVXAUSA-N	320.437	0.922	0	40	DCAB	
CC(=O)N1CCN(C(=O)NCCc2cn3ccccc3n2)CC1	89954500	UPWQJNHQPJBKBQ-UHFFFAOYSA-N	315.377	0.751	0	40	DCAB	
CCc1ccccc1N1C(=O)[C@@H]2NN=C(C(=O)OC)[C@@H]2C1=O	95481304	BYXNYHPMEAWBOU-GHMZBOCLSA-N	301.302	0.239	0	40	DCAB	
CNC(=O)CO[C@@H]1CO[C@@]2(CCCN(Cc3c[nH]cn3)C2)C1	96073551	OQFKRDPPUDGWME-ZFWWWQNUSA-N	308.382	0.296	0	40	DCAB	
O=C(c1ccnnc1)N1Cc2nccn2C[C@@H](Cn2cccn2)C1	96188560	XTJULMXPSHNPIW-CYBMUJFWSA-N	323.360	0.842	0	40	DCAB	
O=C(NCc1ccco1)C1=NO[C@]2(CCN([C@@H]3CCOC3)C2)C1	96225886	UILZKAKRYUMPQN-MLGOLLRUSA-N	319.361	0.906	0	40	DCAB	
CCOC[C@]1(N)[C@H](c2ccc3c(c2)OCO3)[C@H]1S(C)(=O)=O	242750332	ZLVDWJIAFJGQMO-MCIONIFRSA-N	313.375	0.660	0	40	DCAB	
CCOCC(=O)N1CCC[C@@H]1c1cncc(CNC(C)=O)n1	257233556	GPSQMCHTKIGVAB-CQSZACIVSA-N	306.366	0.813	0	40	DCAB	
CNC(=O)[C@]1(C)CN(S(=O)(=O)c2cccs2)CCO1	257304730	SMYGALSTHOOGAB-NSHDSACASA-N	304.393	0.274	0	40	DCAB	
Cc1nc2ccccn2c1CC(=O)N[C@@H]1CCS(=O)(=O)C1	257337151	YRQAFLNUWRGHNG-LLVKDONJSA-N	307.375	0.489	0	40	DCAB	
CN1[C@H]2C[C@H](OC(=O)[C@](O)(CO)c3ccccc3)C[C@@H]1[C@@H]1O[C@H]12	261362720	JEJREKXHLFEVHN-XSNIPSOOSA-N	319.357	0.022	0	40	DCAB	
Cc1cc(C)n2nc(NC(=O)NC[C@]3(O)CCOC3)nc2n1	534353949	UKBGQALELYSDFF-CYBMUJFWSA-N	306.326	0.014	0	40	DCAB	
Cc1cc(C)nc(N(C)C2CN(c3ccc4nncn4n3)C2)n1	585592632	LUDBDZHKYSDSID-UHFFFAOYSA-N	310.365	0.856	0	40	DCAB	
CCN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)/C=C/c1ccncc1	643551172	LODHENXWQVKPFL-RBUHOSLGSA-N	306.362	0.312	0	40	DCAB	
COCCN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)Cc1ccc(F)cn1	1565542376	TWHWFVZHFLSPSK-KBPBESRZSA-N	321.352	0.611	0	40	DCAB	
COCCn1cc2c(n1)[C@H](CNC(=O)CN(C)C(C)C)OCC2	1565550951	IKBRYDMFMAMTQB-AWEZNQCLSA-N	324.425	0.600	0	40	DCAB	
Cc1nnc(N2CC(NC(=O)c3c(C)nn(C)c3C)C2)s1	1888842895	AMZGZRODMGOFDZ-UHFFFAOYSA-N	306.395	0.815	0	40	DCAB	
CS(=O)(=O)c1nc2ccccc2n1CC(=O)N1CCOCC1	2478122	APHYVHKBWZKIAY-UHFFFAOYSA-N	323.374	0.299	0	40	DCAB	
COCCNC(=O)CN1CCN(Cc2cccc(C)c2)CC1	23304238	JKZFWVOMDPFJJO-UHFFFAOYSA-N	305.422	0.875	0	40	DCAB	
NS(=O)(=O)Cc1ccc(CNC(=O)c2ccc[nH]c2=O)cc1	24610562	GGILOAMWFWQVNT-UHFFFAOYSA-N	321.358	0.093	0	40	DCAB	
C[C@H](O)CN1CCN(C[C@H](O)COCc2ccco2)C[C@H]1C	106869166	QYAHEFNWCDMCHN-ILXRZTDVSA-N	312.410	0.544	0	40	DCAB	
Cc1nc(CN(C)[C@H]2CCN(C[C@@H](O)Cn3cccn3)C2)no1	107056194	NYERKXUJCINVLX-UONOGXRCSA-N	320.397	0.142	0	40	DCAB	
COc1cc(C(C)=O)ccc1OC[C@@H](O)CN1CCN(C)CC1	25561559	XIQJJMDXZDBZSW-HNNXBMFYSA-N	322.405	0.885	0	40	DCAB	
COc1ccnc(N2CCN(C(=O)CCn3cccn3)CC2)n1	57253978	CVGDLODKKWIWSC-UHFFFAOYSA-N	316.365	0.421	0	40	DCAB	
Cc1nc2ncnn2c(C)c1CCC(=O)NCCN(C)C1CC1	48289664	LPMIMBKVQPPDAU-UHFFFAOYSA-N	316.409	0.884	0	40	DCAB	
CCCn1nc(C(=O)N2CCCN(CCOC)CC2)ccc1=O	48289712	LWOBUHIPYPBQRE-UHFFFAOYSA-N	322.409	0.448	0	40	DCAB	
CNC(=O)NC(=O)CNc1cccc(N2CCCC2=O)c1C	58159039	QLIDLBFGQVFYQV-UHFFFAOYSA-N	304.350	0.989	0	40	DCAB	
CNC(=O)CN(C)C(=O)CCc1nnc(-c2ccccc2)o1	44870678	PNLMKYGRCPKAAY-UHFFFAOYSA-N	302.334	0.874	0	40	DCAB	
CNC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)noc2C)C1	44891334	CYXLMFVYNHLHOY-JTQLQIEISA-N	301.368	0.438	0	40	DCAB	
O=C(NCCNC(=O)c1ccc[nH]c1=O)c1ccc(F)cc1F	58250633	XUJBNTOCTIKCRA-UHFFFAOYSA-N	321.283	0.813	0	40	DCAB	
C[C@H]1NC(C(=O)NC[C@H]2CCCO2)=NN(c2ccccc2)C1=O	44911191	RHWUTMLTLBCVMS-DGCLKSJQSA-N	316.361	0.620	0	40	DCAB	
CNC(=O)NC(=O)CSc1ccc(C(=O)N2CCCC2)cn1	12813520	PUFFJRWRZVILLW-UHFFFAOYSA-N	322.390	0.865	0	40	DCAB	
CN(C)C(=O)Cn1cc(NC(=O)[C@H]2Cc3ccccc3O2)cn1	66384516	VQNXZNZUNAAOCU-CQSZACIVSA-N	314.345	0.914	0	40	DCAB	
CCN1C(=O)C[C@@H](N2CCN(c3ccc(Cl)nn3)CC2)C1=O	19890271	QJJCGFNYIJVRJX-SNVBAGLBSA-N	323.784	0.399	0	40	DCAB	
Cn1c(=O)c2c(ncn2Cc2cccc(F)c2F)n(C)c1=O	8459665	VNBOSKNKXIUOMT-UHFFFAOYSA-N	306.272	0.760	0	40	DCAB	
CCc1noc(CN2CC[C@]3(C2)NC(=O)N(C(C)C)C3=O)n1	83830511	NGIMSZKBYFMVPB-CQSZACIVSA-N	307.354	0.537	0	40	DCAB	
CN1N=C(C(=O)N2CCN(c3ccccc3)CC2)CCC1=O	17358399	JQJDMNDMCHECQM-UHFFFAOYSA-N	300.362	0.943	0	40	DCAB	
COC[C@]1(C)NC(=O)N(Cc2ccc3c(c2)OCCO3)C1=O	69618022	SWZMNTFUCRLSBK-HNNXBMFYSA-N	306.318	0.915	0	40	DCAB	
CC(=O)NCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	82400654	KDSCBFZWTOTTQN-UHFFFAOYSA-N	319.361	0.196	0	40	DCAB	
Cn1nc2c(cc1=O)CN(Cc1cnn(-c3ccccc3)n1)CC2	72302410	IGFNOMWIPYKHGF-UHFFFAOYSA-N	322.372	0.919	0	40	DCAB	
Nc1noc(CCNC(=O)c2ccc(N3CCCC3)nc2)n1	75093013	IFQOAGZAXDEJJD-UHFFFAOYSA-N	302.338	0.620	0	40	DCAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N)n2CC(C)(C)c1ccccc1	72226871	IZZGCZDRLJUZJL-UHFFFAOYSA-N	313.361	0.983	0	40	DCAB	
CNC(=O)c1cc(C)nc([C@@]2(C)CCCN2S(C)(=O)=O)n1	72388374	AHBKCDDBHACFOK-CYBMUJFWSA-N	312.395	0.415	0	40	DCAB	
O=C(C1=Cc2ccccc2OC1)N1CCn2c(CO)nnc2C1	72347498	YQZAFYCEUQQJLN-UHFFFAOYSA-N	312.329	0.589	0	40	DCAB	
CSC1=NC(=O)C2=c3ccccc3=N[C@@H](c3ccco3)N2N1	137249716	NJLFJDAZWZFOHM-CYBMUJFWSA-N	312.354	0.786	0	40	DCAB	
CC1(C)OC(=O)C[C@@H]1C(=O)Nc1ccc(-n2cnnn2)cc1	96117997	GLQMEKJTGFGIFG-LLVKDONJSA-N	301.306	0.943	0	40	DCAB	
O=C(O)CN1CCO[C@@H]2[C@H](CNC(=O)c3ccco3)CC[C@H]21	96250358	QBHGASHMIFSZRP-MISXGVKJSA-N	308.334	0.573	0	40	DCAB	
COCCNC(=O)[C@H]1OCC(=O)N(C)[C@H]1c1ccc(F)cc1	96181740	MDHLHQZMYOXDJB-KBPBESRZSA-N	310.325	0.487	0	40	DCAB	
CNC(=O)[C@H]1COC2(CN(C(=O)CC3=CCCCC3)C2)CN1C	248087918	TWFFXCQDJPFXNR-CQSZACIVSA-N	321.421	0.535	0	40	DCAB	
CCCS(=O)(=O)N(C)C[C@]1(O)CCN(c2cnccn2)C1	257252958	JWXGKUGYFMOKRM-CYBMUJFWSA-N	314.411	0.089	0	40	DCAB	
O=C(CN1CCCC1)N[C@@H]1C[C@@H](Oc2ccccc2)[C@H](O)[C@H]1O	257306495	SUMLASPWIXNOHO-JHNDHUHGSA-N	320.389	0.140	0	40	DCAB	
Nc1cccc([C@@H]2CN(S(=O)(=O)c3cccnc3)CCO2)n1	257301031	RWQLBKVBIQDUTO-ZDUSSCGKSA-N	320.374	0.821	0	40	DCAB	
Cc1cc(C)nc([C@@H]2CN(S(=O)(=O)N(C)C)CCO2)n1	257263344	LPLDTJNTOOAFIT-NSHDSACASA-N	300.384	0.273	0	40	DCAB	
Cc1nccnc1CC[C@H]1COCCN1C(=O)Cn1cccn1	257229331	FXRFXERTBWFGFH-AWEZNQCLSA-N	315.377	0.842	0	40	DCAB	
COCCN1CCN(C(=O)c2ccc(-n3ccnc3)nc2)CC1	298151386	ABKLWWCIWRIJMK-UHFFFAOYSA-N	315.377	0.672	0	40	DCAB	
COc1ccc(OC)c(C(=O)N[C@@H](C)C(=O)N2CCOCC2)c1	58406962	AJZUPSPHYGFJQW-NSHDSACASA-N	322.361	0.681	0	40	DCAB	
O=C(NCCCN1CCCC1=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O	12343428	ZUTVXFGIIVQHBD-XWUBHJNHSA-N	306.362	0.638	0	40	DCAB	
CCCS(=O)(=O)N1CC[C@@H](Oc2ccc(N(C)C)nn2)C1	225449950	WFIZDYYHRJCWOK-LLVKDONJSA-N	314.411	0.736	0	40	DCAB	
COc1nc(CNC(=O)Cc2c(C)noc2C)nc(OC)n1	575604294	VYMOHCQTNAWHCN-UHFFFAOYSA-N	307.310	0.353	0	40	DCAB	
Cn1ccc(CN2CCO[C@@H](C(=O)N3CCCCC3)C2)cc1=O	1888849972	ZKWVLIZPLNOSRY-OAHLLOKOSA-N	319.405	0.599	0	40	DCAB	
O=C1CC(C(=O)N2CC[C@@H]3C[C@@]32C(=O)N2CCCC2)=CC=N1	2056225226	ITXGIXMLYTXGSX-WBMJQRKESA-N	301.346	0.527	0	40	DCAB	
COCCN1C(=O)C[C@H]2[C@H]1CCN2C(=O)Cc1ccc(F)cn1	1565542377	TWHWFVZHFLSPSK-KGLIPLIRSA-N	321.352	0.611	0	40	DCAB	
CN(C)[C@@H]1COC2(CCN(C(=O)c3cccc(=O)n3C)CC2)C1	1565554344	PAPUMMDLNSQAHZ-ZDUSSCGKSA-N	319.405	0.711	0	40	DCAB	
O=C(Cc1ccccc1)N[C@@H](CCP(=O)(O)O)C(=O)O	2139986	LWEKZOMJMNLYAS-JTQLQIEISA-N	301.235	0.366	0	40	DCAB	biogenic
CCN(C[C@H](O)COc1ccc(C)cc1OC)S(=O)(=O)O	3117443	YUDYOOYVPWFNCP-NSHDSACASA-N	319.379	0.868	0	40	DCAB	
CCCCNC(=O)c1ccc2c(=O)n(CCOC)c(=O)[nH]c2c1	3906584	CAPRGBBXPGXRGF-UHFFFAOYSA-N	319.361	0.866	0	40	DCAB	
CC(C)CCNC(=O)C(=O)NCc1n[nH]c(=O)c2ccccc12	17113099	ZNVXKMDVRRCWNL-UHFFFAOYSA-N	316.361	0.702	0	40	DCAB	
CNC(=O)[C@@]1(n2cccn2)CCCN(C(=O)c2cocn2)C1	2055772544	SGMYRMNJQPPEPG-CQSZACIVSA-N	303.322	0.249	0	40	DCAB	
CN1CCN(C[C@@H]2CC3(CCN(C(=O)C4CC4)CC3)O2)CC1	503807535	WZIOHRNARIGWGL-HNNXBMFYSA-N	307.438	0.794	0	40	DCAB	
Cc1ccn(CCNC(=O)C(=O)Nc2n[nH]c3ncccc23)n1	40284595	QSNFJFLMNARRAS-UHFFFAOYSA-N	313.321	0.218	0	40	DCAB	
CS(=O)(=O)NC[C@H]1CCCN(C(=O)COCC2CC2)C1	40542733	RUUUPMRGJICEKT-GFCCVEGCSA-N	304.412	0.201	0	40	DCAB	
COc1cn(CC(=O)NC[C@H]2C[C@H]3C=C[C@H]2C3)c(CO)cc1=O	101715362	CIOVCFSTYXBSCT-RWMBFGLXSA-N	318.373	0.678	0	40	DCAB	
CN(C)C(=O)[C@@H]1CCCN1CC(=O)Nc1sccc1C(N)=O	32851148	OKAOSJNGCBHFOV-JTQLQIEISA-N	324.406	0.338	0	40	DCAB	
CS(=O)(=O)N(CC(=O)NC[C@H]1CCCO1)C1CCCCC1	574924	DYHSEVVZSMYPEA-CYBMUJFWSA-N	318.439	0.876	0	40	DCAB	
COc1ccc(C(=O)NCC(=O)OCC(=O)NC(C)(C)C)cc1	3319483	VJGIZYKFTFNALR-UHFFFAOYSA-N	322.361	0.883	0	40	DCAB	
CC(=O)NCCC(=O)O[C@H](C)C(=O)Nc1ccc(C(N)=O)cc1	4339287	MCOJIAODGHLKLO-SECBINFHSA-N	321.333	0.182	0	40	DCAB	
CC(=O)N[C@H]1[C@H]([C@@H]2COC(C)(C)O2)O[C@H]2OC(C)(C)O[C@@H]21	4530914	ARBXTIYDTCGPSN-NGDQXYMTSA-N	301.339	0.519	0	40	DCAB	
CCN1CCC[C@H]1CN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O	6645467	VFTQFIAOSCQNOF-IPNGBCKKSA-N	306.362	0.337	0	40	DCAB	
CCNS(=O)(=O)c1ccc(C(=O)NCCCOC)cc1	8267783	PMNWAGWCTGMFIF-UHFFFAOYSA-N	300.380	0.751	0	40	DCAB	
CCNC(=O)CN1C(=O)N[C@](C)(c2ccc(OC)cc2)C1=O	8889256	XISJOXXQNSFBLM-OAHLLOKOSA-N	305.334	0.598	0	40	DCAB	
CCn1c(=O)oc2cc(S(=O)(=O)N[C@@H](C)COC)ccc21	19936865	RRYVDZKFQRNZJX-VIFPVBQESA-N	314.363	0.928	0	40	DCAB	
C[C@H](COC[C@H](O)CN1CCN(CCO)CC1)c1ccccc1	22465262	YYSXXIALKGJBLH-SJLPKXTDSA-N	322.449	0.778	0	40	DCAB	
CCn1c(=O)c(=O)[nH]c2cc(C(=O)Nc3cnn(C)c3)ccc21	25305725	OZUUKVNAEZHOQE-UHFFFAOYSA-N	313.317	0.696	0	40	DCAB	
Cc1nnsc1C(=O)NCC1CCN(S(C)(=O)=O)CC1	43979523	LTOOYUJXHWAESY-UHFFFAOYSA-N	318.424	0.248	0	40	DCAB	
CNC(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1	44892209	DQSZPCKBTUPTKZ-UHFFFAOYSA-N	313.379	0.137	0	40	DCAB	
COc1ccc(OC)c(CNC(=O)[C@H](C)S(C)(=O)=O)c1	44950029	MRUXETOPZUHJQQ-VIFPVBQESA-N	301.364	0.753	0	40	DCAB	
C[C@@H](NC(=O)NC(C(N)=O)C(N)=O)c1cc2ccccc2o1	45615097	SBHNELGIWRRBOL-SSDOTTSWSA-N	304.306	0.132	0	40	DCAB	
O=C(O)[C@H]1CC(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1	49466468	MFTFISPEYSUOGI-HOCLYGCPSA-N	318.373	0.993	0	40	DCAB	
O=C1CN(CC(=O)N2CCO[C@@H](c3ccc(F)cc3)C2)CCN1	51379791	USLPBRWRWABPLS-CQSZACIVSA-N	321.352	0.157	0	40	DCAB	
COC(=O)C(C)(C)NC(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1	65415611	DRMGMPODCMTPKE-SSDOTTSWSA-N	310.272	0.465	0	40	DCAB	
Nc1nc(Cn2c(-c3cnccn3)noc2=O)nc2ccccc12	69385140	SDPOMQNSOBPSIM-UHFFFAOYSA-N	321.300	0.867	0	40	DCAB	
CCN(C)[C@H](C(=O)N1CCO[C@H](C(N)=O)C1)c1ccccc1	69581287	OPJFROGJMOZCGY-KBPBESRZSA-N	305.378	0.392	0	40	DCAB	
O[C@@H](COc1ccccc1)CN1CCO[C@H](Cn2cncn2)C1	69810407	FFPHVRICEYFSCC-ZBFHGGJFSA-N	318.377	0.419	0	40	DCAB	
C[C@H](O)CN1CCN(C(=O)COCCOc2ccccc2)CC1	70020714	LGAAZTWFWBHGBA-HNNXBMFYSA-N	322.405	0.607	0	40	DCAB	
O=C1C[C@@H](NC(=O)N2CCOCC2)CN1Cc1ccccc1	71856571	GOMRPTQFYYXTOG-CQSZACIVSA-N	303.362	0.829	0	40	DCAB	
CN1CCN(C2CCN(Cc3nnnn3C3CC3)CC2)C1=O	71871866	OBYFKIKHWFXTRL-UHFFFAOYSA-N	305.386	0.340	0	40	DCAB	
CC[C@H](O)CN1CCN(C(=O)c2ccc3nnc(C)n3c2)CC1	75606106	KCFYWGHHRKZYLD-AWEZNQCLSA-N	317.393	0.566	0	40	DCAB	
CC(C)(C)C(=O)N1CCC[C@@H](C(=O)N2CCCS2(=O)=O)C1	78442054	PLBNNZLRHPETDA-LLVKDONJSA-N	316.423	0.833	0	40	DCAB	
CCOC(=O)[C@H]1CN(Cc2ccno2)CCN1Cc1ccno1	78970254	LVJSWLNLZBJNOH-CQSZACIVSA-N	320.349	0.912	0	40	DCAB	
CCC(CO)(CO)NC(=O)Nc1cc(C(=O)N(C)C)ccc1C	95454917	UWTXCSBCGDVYGB-UHFFFAOYSA-N	323.393	0.952	0	40	DCAB	
Cn1ccnc1C(=O)NC[C@H](O)C(=O)OCc1ccccc1	95462231	VRDFMLGXMPHZHH-LBPRGKRZSA-N	303.318	0.254	0	40	DCAB	
O=C(c1cccnc1)N1C[C@H]2CN(C(=O)c3cnccn3)C[C@H]2C1	96053971	ZNYRBKXMAZVKKF-OKILXGFUSA-N	323.356	0.716	0	40	DCAB	
Cc1ncc(CN2CCC3(CC(NS(C)(=O)=O)C3)C2)cn1	108526250	MNLOJWLYFYAQEU-UHFFFAOYSA-N	310.423	0.689	0	40	DCAB	
O=C(NCCCCCO)C(=O)NCc1ccc2c(c1)OCO2	170344527	JQZYDEMDFBVTFU-UHFFFAOYSA-N	308.334	0.310	0	40	DCAB	
CCNc1ccc(S(=O)(=O)NCCOC)cc1C(=O)O	217706203	XOLVOHGJBQJACB-UHFFFAOYSA-N	302.352	0.741	0	40	DCAB	
COc1nccnc1O[C@@H]1CCN(C(=O)N2CCNC2=O)C1	225390052	GXXICUWVNUVUOF-SECBINFHSA-N	307.310	0.084	0	40	DCAB	
CCCS(=O)(=O)N1CC[C@H](Oc2ccc(N(C)C)nn2)C1	225449907	WFIZDYYHRJCWOK-NSHDSACASA-N	314.411	0.736	0	40	DCAB	
C[C@H](NC(=O)CN(C)S(=O)(=O)N(C)C)c1ccc(F)cc1	225961478	PTTXQTZAZFEQOR-JTQLQIEISA-N	317.386	0.741	0	40	DCAB	
COCCN1CCO[C@@H]2CCN(C(=O)c3ccc[nH]3)CC[C@H]21	247831746	HSGYAVCDYYRATL-HUUCEWRRSA-N	307.394	0.967	0	40	DCAB	
O=C([C@H]1CN(CC2CCOCC2)Cc2ccnn21)N1CCCO1	247870958	QPROYGAFMUPVDC-OAHLLOKOSA-N	320.393	0.830	0	40	DCAB	
CC[C@H](NC(=O)N1CC[C@H](S(C)(=O)=O)C1)[C@@H]1CCCO1	252484492	FXPRTJCARURRPN-SRVKXCTJSA-N	304.412	0.773	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CCO[C@@H](c2nccnc2N)C1	257262851	LNEISGGYHILTEU-SNVBAGLBSA-N	315.399	0.019	0	40	DCAB	
Cc1c[nH]c([C@H]2CN(C(=O)c3ccc(=O)n(C)c3)CCO2)n1	257299645	RQYGOHFKWGYVMD-GFCCVEGCSA-N	302.334	0.631	0	40	DCAB	
Cc1nonc1CC(=O)N[C@@H]1CC[C@@H](n2ccnc2C)[C@@H]1O	257315040	UZQUHAGWXRXNBS-MPKXVKKWSA-N	305.338	0.306	0	40	DCAB	
CS(=O)(=O)NC[C@H]1CO[C@@H]2CN(Cc3cccs3)C[C@H]12	306138867	SJRGCEYEIYODAQ-CYZMBNFOSA-N	316.448	0.744	0	40	DCAB	
CCOC(=O)CCN1N=N[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21	409081696	HPBYVNLUKDXWKT-STQMWFEESA-N	316.317	0.933	0	40	DCAB	
CCOC(=O)[C@]1(F)CN(C(=O)[C@@H]2CCCOC2)CC12COC2	521394386	YAYQRFWNHIUDPT-IAQYHMDHSA-N	315.341	0.543	0	40	DCAB	
O=C(N[C@@H]1CCN(c2nccn3cnnc23)C1)c1ccncc1	575414608	NFBNOQKVWOGXLB-GFCCVEGCSA-N	309.333	0.528	0	40	DCAB	
CCN(CC)C[C@@H](O)CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2	526182	QSLQVIBFXQMVCH-HRCADAONSA-N	319.449	0.970	0	40	DCAB	biogenic
OCCN(CCCN(CCO)C(=S)S)C(=S)S	4691836	DJXHDMCPRZSSJI-UHFFFAOYSA-N	314.523	0.395	0	40	DCAB	
CNC(=O)C1CCN([C@H](C(=O)NC(N)=O)c2ccccc2)CC1	24781915	WAQLILBBKHHBAZ-ZDUSSCGKSA-N	318.377	0.381	0	40	DCAB	
O=C(NC[C@H]1CCOC1)N[C@H]1CCCN(c2ncccn2)C1	106568081	QJKQLOCKBRRYSA-OLZOCXBDSA-N	305.382	0.781	0	40	DCAB	
O=C(NCc1cn2ccccc2n1)N[C@H]1CCCCNC1=O	43476608	MVUKNBLSTBPBKH-LBPRGKRZSA-N	301.350	0.802	0	40	DCAB	
CN1C[C@@H](C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)CC1=O	28841769	OTUQLEOMHXPQAU-JTQLQIEISA-N	314.345	0.360	0	40	DCAB	
CCCCN(CC(N)=O)C(=O)Cn1ncc2ccccc2c1=O	45746400	KCCNGRIBGJJPQT-UHFFFAOYSA-N	316.361	0.511	0	40	DCAB	
CCc1nnsc1C(=O)N1CCN(c2ncccn2)CC1	12848975	JXDOZOSDJCMYPP-UHFFFAOYSA-N	304.379	0.853	0	40	DCAB	
O=C1CN(C(=O)c2[nH]nc(C3CC3)c2Br)CCN1	49157316	XMJVYYMITNLYQO-UHFFFAOYSA-N	313.155	0.622	0	40	DCAB	
O=C1NC(=O)C2(CCN(C(=O)[C@@H]3C[C@H]3c3ccccc3)CC2)N1	65488010	VAMKNKSOHYFQME-QWHCGFSZSA-N	313.357	0.991	0	40	DCAB	
COc1ccc(C(=O)Nc2cc(=O)[nH]c3ncnn23)cc1OC	9319860	JPMIZJDRXUPTGM-UHFFFAOYSA-N	315.289	0.687	0	40	DCAB	
COCCn1cnnc1SCC(=O)N[C@H](C(=O)O)C(C)C	6871482	JOGYPQJBOBMUFL-JTQLQIEISA-N	316.383	0.242	0	40	DCAB	
Cc1nc(COc2ccc(NC(=O)Cn3cnnn3)cc2)no1	71888191	WKJJQKXZHHDBGY-UHFFFAOYSA-N	315.293	0.582	0	40	DCAB	
Cc1cc(COC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)no1	8393934	XTDONDXCMRYIRL-UHFFFAOYSA-N	323.330	0.524	0	40	DCAB	
CCc1nc(CCNS(=O)(=O)N2CCOCC2)sc1C	69444530	TYRUKUYSLZHBKK-UHFFFAOYSA-N	319.452	0.723	0	40	DCAB	
CCc1noc([C@H](C)N2CCN(c3cnn(C)c3)C(=O)C2)n1	83830469	FAYVQYLOGXCWKB-JTQLQIEISA-N	304.354	0.775	0	40	DCAB	
C[C@@H](C(=O)N1CCOCC1)N1CCC[C@H](Cn2cncn2)C1	69873334	OMNKPVBRMLZXHI-KBPBESRZSA-N	307.398	0.237	0	40	DCAB	
O[C@H](CN1CCN(c2ccc3nncn3n2)CC1)c1ccccc1	69814833	NGPRODABSJMFNR-OAHLLOKOSA-N	324.388	0.980	0	40	DCAB	
CC(=O)N1CCN(S(=O)(=O)c2cn[nH]c2C(C)(C)C)CC1	95400391	RZRAYBOVMXHBTL-UHFFFAOYSA-N	314.411	0.560	0	40	DCAB	
COC(=O)c1ccc(C)c(S(=O)(=O)N2CC(=O)N(C)C2)c1	95465306	JINBUHIKZSXHHN-UHFFFAOYSA-N	312.347	0.202	0	40	DCAB	
O=C(O)[C@H]1COCCN1C(=O)c1ccc(Br)cn1	88374477	PLXSKTHRVMYACY-SECBINFHSA-N	315.123	0.770	0	40	DCAB	
C[C@H](NC(=O)[C@H]1CC(=O)N(C)C1)c1nnc2n1CCCCC2	89913877	QSPLIAFZEFRXOK-QWRGUYRKSA-N	305.382	0.660	0	40	DCAB	
CCS(=O)(=O)N(CC(=O)NC)c1ccc2c(c1)OCO2	408703499	SRLQXEZCDBZYGE-UHFFFAOYSA-N	300.336	0.317	0	40	DCAB	
COc1nn(C)cc1C(=O)Nc1nnc(-c2cc(C)nn2C)o1	36709532	KRQJABRTPFQILH-UHFFFAOYSA-N	317.309	0.773	0	40	DCAB	
CCS(=O)(=O)N1CC2(C1)OCC[C@@H]2COc1ccccn1	306128735	HJFAAGYCWBUSFU-GFCCVEGCSA-N	312.391	0.901	0	40	DCAB	
Cn1c(CO)nnc1SCC(=O)NCC(=O)c1ccccc1	30952965	OHOLGDCTWNSXCH-UHFFFAOYSA-N	320.374	0.399	0	40	DCAB	
CN(C)C[C@@H]1CCC2(CN(c3ccc4nncn4n3)C2)OC1	306124637	BVPCAEMUAMBEOB-LBPRGKRZSA-N	302.382	0.671	0	40	DCAB	
Cc1nc(N)cc([C@H]2CN(C(=O)c3cnccn3)CCO2)n1	72387794	XMZRCRWBFXJDFZ-GFCCVEGCSA-N	300.322	0.371	0	40	DCAB	
CN(C)C(=O)CCc1cncc([C@@H]2CCCN2C(=O)CN)n1	72366609	ZYCSRULOQVHOHO-ZDUSSCGKSA-N	305.382	0.120	0	40	DCAB	
Cc1cncc([C@H]2CCCN(C(=O)CNS(C)(=O)=O)C2)n1	72386052	ZOZPWXKLKXCKAG-NSHDSACASA-N	312.395	0.040	0	40	DCAB	
COC[C@@]1(C(=O)O)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(OC)cc1	218075637	FRWHWVDJRXDYJY-OBJOEFQTSA-N	314.359	0.923	0	40	DCAB	
COC(=O)c1sccc1N(S(C)(=O)=O)S(C)(=O)=O	34424101	QFHYFRBXBMBHHW-UHFFFAOYSA-N	313.378	0.260	0	40	DCAB	
Cn1c(=O)c2c(nc(N)n2Cc2ccccc2F)n(C)c1=O	72226884	YYEXYOVNGWMXOS-UHFFFAOYSA-N	303.297	0.203	0	40	DCAB	
Cc1c(CCC(=O)NC[C@]2(O)CN3CCC2CC3)cnn1C	563842887	QQSKMUDFJZAVDD-INIZCTEOSA-N	306.410	0.234	0	40	DCAB	
Cc1cc(N2CCOCC2)nc(CNC(=O)c2ccccn2)n1	224179115	JVCFFKRNHDDKBM-UHFFFAOYSA-N	313.361	0.947	0	40	DCAB	
COc1cccc(CCNC(=O)Cc2c(C)[nH]c(=O)[nH]c2=O)c1	44441038	KWRIHSHEMNENSA-UHFFFAOYSA-N	317.345	0.282	0	40	DCAB	
NC(=O)c1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)O)cc1	225671765	RLADDIZJVPEVAS-QCNOEVLYSA-N	302.286	0.378	0	40	DCAB	
Cn1ncnc1S(=O)(=O)Cc1cnn(-c2ccccc2)c1	191068057	CUBDXMGNZQXZIQ-UHFFFAOYSA-N	303.347	0.975	0	40	DCAB	
O=C(NC[C@H]1CC2(CO1)CN(c1ncccn1)C2)C1CCC1	96239528	IWCASJKRFBWWAT-CYBMUJFWSA-N	302.378	0.988	0	40	DCAB	
CC(CO)(CO)NC(=O)Cc1ccn(-c2ccc(F)cc2)n1	97098075	WYAIGSYMFGJLRZ-UHFFFAOYSA-N	307.325	0.413	0	40	DCAB	
CNC(=O)C[C@@H]1C[C@H]2CN(Cc3cccnc3OC)C[C@H]2O1	96217275	IWUFCLFOXCNNNX-MELADBBJSA-N	305.378	0.816	0	40	DCAB	
CNC(=O)[C@H]1C[C@@H]2CN(C(=O)NCc3ccccc3)C[C@@H]2N1C	96182568	GVBDETYGFXDMBU-KFWWJZLASA-N	316.405	0.647	0	40	DCAB	
Cc1nc(O)cc([C@H]2COCCN2C(=O)C2CCN(C)CC2)n1	257223212	DWKDRXYVUPNILE-CQSZACIVSA-N	320.393	0.732	0	40	DCAB	
C[C@@]1(C(N)=O)CN(C(=O)CCn2cnc3ccccc32)CCO1	257291783	QIPMOHHWLTZTNQ-INIZCTEOSA-N	316.361	0.529	0	40	DCAB	
Cc1nonc1CC(=O)NCc1ccnc([C@@H]2CCCOC2)n1	257277382	NXTPXQXPRVJPFE-LLVKDONJSA-N	317.349	0.921	0	40	DCAB	
C[C@@]1(C(N)=O)CN(C(=O)C2(c3ccccc3F)CC2)CCO1	257275050	NNSNLMXCNGAEDU-HNNXBMFYSA-N	306.337	0.960	0	40	DCAB	
Cc1nc(O)cc([C@@H]2CN(CC3(O)CCOCC3)CCO2)n1	257266341	MCOYPGWQDDUULC-ZDUSSCGKSA-N	309.366	0.405	0	40	DCAB	
O=C(O)c1ccc(O[C@@H]2CN(C3CCOCC3)C[C@H]2O)cc1	257218141	DBZNZODKCFJSQT-HUUCEWRRSA-N	307.346	0.988	0	40	DCAB	
CC[C@H](O)CN1CCN(C(=O)CCOCC(F)(F)F)CC1	69919179	XSXODPNKOLEXCH-NSHDSACASA-N	312.332	0.871	0	40	DCAB	
O=C(O)c1cn[nH]c1S(=O)(=O)NCCc1ccccc1F	37731764	PKEWVBLWORNWCO-UHFFFAOYSA-N	313.310	0.768	0	40	DCAB	
CCn1c(=O)oc2cc(S(=O)(=O)NCCOC)ccc21	19936719	HVUQJFMJNYQRCH-UHFFFAOYSA-N	300.336	0.539	0	40	DCAB	
COc1nccnc1O[C@@H]1CCCN(C(=O)[C@@H]2CCOC2)C1	225495927	TUFMVIDVLJYIGI-VXGBXAGGSA-N	307.350	0.892	0	40	DCAB	
C[C@H](OC(=O)C1=COCCO1)C(=O)Nc1ccc(C(N)=O)cc1	5895287	GDWLNXCTZRCAIB-VIFPVBQESA-N	320.301	0.544	0	40	DCAB	
NC(=O)NC(=O)CN1CCCN(Cc2ccc(F)cc2)CC1	24245164	VDKDLUNHGFJNSL-UHFFFAOYSA-N	308.357	0.528	0	40	DCAB	
CCn1ncc(C(=O)N2CC[C@@H]3OCC(=O)N(C)C[C@H]3C2)c1C	2037985784	WDCYOVYVUQCAOU-JSGCOSHPSA-N	320.393	0.531	0	40	DCAB	
CCN(C1CCN(Cc2cn(C)nn2)CC1)S(C)(=O)=O	407950877	GZQQLOQPUMWOGG-UHFFFAOYSA-N	301.416	0.061	0	40	DCAB	
O=C([C@@H]1C[C@H](O)CN1)N1CCN(c2cccc(Cl)c2)CC1	20434242	JUFWSTBDMAHEJE-KBPBESRZSA-N	309.797	0.711	0	40	DCAB	
CN(C)C[C@@H]1CO[C@@]2(COCCN(C(=O)c3cc[nH]c3)C2)C1	1565544347	IQUIAZHWUJZADX-CJNGLKHVSA-N	307.394	0.824	0	40	DCAB	
COc1ccc(NC(=O)Cc2nc3[nH]c(C)cc(=O)n3n2)cc1	13624804	SCXOUMKZLNWOSA-UHFFFAOYSA-N	313.317	0.916	0	40	DCAB	
COc1ccc(S(=O)(=O)c2c[nH]c3ncnn3c2=O)cc1	100025376	XNMNWLOGLXXKGL-UHFFFAOYSA-N	306.303	0.259	0	40	DCAB	
CC[C@@H]1CCCCN1S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O	92862	HCGDXVQCAGBSQS-SECBINFHSA-N	301.368	0.325	0	40	DCAB	
O=C(NCc1ccc2c(c1)OCO2)N[C@@H]1CCS(=O)(=O)C1	31034950	AWCFCXSOECLSBY-SNVBAGLBSA-N	312.347	0.402	0	40	DCAB	
CS(=O)(=O)CC[C@H](C(=O)O)N1C(=O)c2ccccc2C1=O	206323	LHFMZTWTJXSQGK-SNVBAGLBSA-N	311.315	0.171	0	40	DCAB	
COc1ccccc1N(C)CC(=O)N[C@@H]1CCCCNC1=O	52190444	UISMAVYTWJFXET-GFCCVEGCSA-N	305.378	0.916	0	40	DCAB	
CC(=O)N1CCN(C(=O)CNC(=O)c2ccc(C)c(C)c2)CC1	33023653	NWFKMCQZJSWUMJ-UHFFFAOYSA-N	317.389	0.724	0	40	DCAB	
CCN1CCN(CC(=O)N2CCCc3ccccc32)C(=O)C1=O	4326231	HFNJKQILFNGZJJ-UHFFFAOYSA-N	315.373	0.657	0	40	DCAB	
CN(C)C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O	5450037	BDTLPVUGMRLCBK-OAHLLOKOSA-N	319.317	0.271	0	40	DCAB	
COc1ccccc1[C@H](C)NC(=O)Cn1ccc(=O)[nH]c1=O	12999941	DBEPGDMHGJIUBF-JTQLQIEISA-N	303.318	0.423	0	40	DCAB	
NC(=O)C1CCN(C(=O)Cn2cnc3ccccc3c2=O)CC1	13624337	HOSKRQQJMDKBHH-UHFFFAOYSA-N	314.345	0.120	0	40	DCAB	
[O-][N+]1=C2CCc3nonc3[C@H]2[C@H]2CCC[C@]21N1CCOCC1	19322619	VUVWTFLFMZIMLX-RIEGTJTDSA-N	304.350	0.893	0	40	DCAB	
CCOC(=O)c1c(C)[nH]c(C(=O)NCCN2CCOCC2)c1C	22015502	NWOSXTVZHMVRSD-UHFFFAOYSA-N	323.393	0.870	0	40	DCAB	
O=C(Nc1cccnc1-n1cccn1)[C@H]1CCS(=O)(=O)C1	23170930	FBCCLBZAQYOCCE-JTQLQIEISA-N	306.347	0.641	0	40	DCAB	
C[C@@H](Nc1ccc2c(c1)NC(=O)CO2)C(=O)N1CCOCC1	25672655	YMTCPPGIBVDFIQ-SNVBAGLBSA-N	305.334	0.677	0	40	DCAB	
C[C@H](NC(=O)Cn1nnc2ccccc2c1=O)[C@H]1CCCO1	27881642	ZTHIZTQIQYMDCV-GXFFZTMASA-N	302.334	0.475	0	40	DCAB	
CNC(=O)NC(=O)[C@H](C)N1CCN(C(=O)C2CCCC2)CC1	29661901	RZYSFKLMWZEVJU-NSHDSACASA-N	310.398	0.165	0	40	DCAB	
Cc1cc(C)c(CNC(=O)Cc2c(C)nc(C)[nH]c2=O)c(=O)[nH]1	31220998	TWVWZKKHUYQPIA-UHFFFAOYSA-N	316.361	0.551	0	40	DCAB	
CCNC(=O)CSc1nc2ncccc2c(=O)n1CCOC	31615792	FNEASMVXFPFLHI-UHFFFAOYSA-N	322.390	0.666	0	40	DCAB	
CC(=O)Nc1cccc(C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c1	32780640	IXTIJDRPPCKREZ-CYBMUJFWSA-N	310.375	0.904	0	40	DCAB	
COCCOc1ccc(S(=O)(=O)N2CCC[C@H](N)C2)cc1	36296919	GFJLRCRERMYTME-LBPRGKRZSA-N	314.407	0.824	0	40	DCAB	
O=C(CCn1cnc2ccccc2c1=O)NC[C@H]1CCOC1	41370621	PSAMDNFFSYWTRV-GFCCVEGCSA-N	301.346	0.939	0	40	DCAB	
CNC(=O)[C@H]1CCCCN1C(=O)CCn1c(C)csc1=O	48273450	XAHTXUDJVFWZQH-LLVKDONJSA-N	311.407	0.735	0	40	DCAB	
O=C(c1cccc(O)c1)N1CCN(C(=O)[C@H]2CCCO2)CC1	57380827	SYZFNSJVXGCARC-CQSZACIVSA-N	304.346	0.856	0	40	DCAB	
C[C@@H]1CCCCN1C(=O)Cn1c(-c2ncccn2)noc1=O	58292994	UTFWMXCRKUEKHK-SNVBAGLBSA-N	303.322	0.694	0	40	DCAB	
CC1CCN(S(=O)(=O)NCCCN2CCCC2=O)CC1	58328634	KTXMNJCHQWEBGZ-UHFFFAOYSA-N	303.428	0.565	0	40	DCAB	
CNC(=O)CCCS(=O)(=O)Cc1nc(CC(C)C)no1	63965049	UOIINHPNHWGUNG-UHFFFAOYSA-N	303.384	0.709	0	40	DCAB	
CC(=O)N1CCN(CCNC(=O)Nc2ncccc2C)CC1	65393133	FJNMDQZEXILKSA-UHFFFAOYSA-N	305.382	0.676	0	40	DCAB	
CC(C)C[C@H](C)N(C)C(=O)CCn1cc(S(N)(=O)=O)cn1	65553272	KMNNEIQOLMFNMV-NSHDSACASA-N	316.427	0.814	0	40	DCAB	
COCCN1CCN(CC(=O)NCCc2ccsc2)CC1	69814950	MSFMADLMLKTDML-UHFFFAOYSA-N	311.451	0.671	0	40	DCAB	
COc1cc(C)c(S(=O)(=O)NOCC(=O)O)cc1OC	70186282	QYQKDVRHWGMASU-UHFFFAOYSA-N	305.308	0.307	0	40	DCAB	
Cc1cnn(CCNC[C@H](O)COc2ccc3c(c2)OCO3)c1	71872136	YTCIRBHRTOHRQX-ZDUSSCGKSA-N	319.361	0.950	0	40	DCAB	
CN(CC(=O)NCc1ncc[nH]1)S(=O)(=O)c1ccccc1	72283634	XMBWFDPJURPLAO-UHFFFAOYSA-N	308.363	0.347	0	40	DCAB	
CON(C)C[C@@H](O)Cn1cc(NC(=O)Nc2cc(C)on2)cn1	72291876	VTKOBORAXLGWIA-LLVKDONJSA-N	324.341	0.678	0	40	DCAB	
COCC(=O)N1CCN(C[C@H](O)COc2ccccc2)CC1	77666397	TXTQXBRZNZQEMB-AWEZNQCLSA-N	308.378	0.217	0	40	DCAB	
COC(=O)CCNC(=O)c1cnc2sc(C)c(C)n2c1=O	79480136	ZMITYNLPPMYYMO-UHFFFAOYSA-N	309.347	0.666	0	40	DCAB	
Cn1cccc1CN1CCN(CCN2C(=O)CCC2=O)CC1	92148331	RWSKTAVMWBZVLW-UHFFFAOYSA-N	304.394	0.292	0	40	DCAB	
CC(C)N1CCOC[C@]2(CN(C(=O)c3cn(C)cn3)CCO2)C1	96076597	GXMZMHHPSICYNJ-MRXNPFEDSA-N	322.409	0.372	0	40	DCAB	
COC(=O)c1cn(C2CCN(CCn3cccn3)CC2)nn1	97376370	MFSREKNRLPXVLC-UHFFFAOYSA-N	304.354	0.598	0	40	DCAB	
O=[N+]([O-])C(=C1NCCCN1)C(=C(Cl)Cl)N1CCOCC1	100636328	YGDQMCPMNAOESX-UHFFFAOYSA-N	323.180	0.994	0	40	DCAB	
C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1cc(=O)[nH]c(=O)[nH]1	108455491	NHELRXVCDFDFDQ-KXUCPTDWSA-N	323.349	0.161	0	40	DCAB	
Cc1ccc(O[C@H]2CCN(C(=O)[C@@H]3CC(=O)N(C)C3)C2)nn1	225430070	LPWGGPBATOJLHK-NEPJUHHUSA-N	304.350	0.243	0	40	DCAB	
Cc1onc(C(C)C)c1C(=O)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257266758	MEJRTPHURDWKQI-CHWSQXEVSA-N	323.393	0.624	0	40	DCAB	
CNC(=O)[C@@H](Cc1ccccn1)n1cc(C(=O)O)ccc1=O	257305267	SPFAMOPSJAQNIF-GFCCVEGCSA-N	301.302	0.471	0	40	DCAB	
COc1ccc(NC(=O)c2nnc3n2C[C@@H]2CNC[C@H]2C3)cc1	306134714	NVVDWAXGKYUTEX-MNOVXSKESA-N	313.361	0.931	0	40	DCAB	
COC[C@H](C)NC(=O)CN(Cc1ccccc1)S(C)(=O)=O	408623461	QZSPKIRSGUKXRP-LBPRGKRZSA-N	314.407	0.599	0	40	DCAB	
Cc1c(C(=O)NC[C@@H]2CCCO2)nnn1Cc1ccncc1	556772852	BZQJRQRPHHWHNE-ZDUSSCGKSA-N	301.350	0.939	0	40	DCAB	
CC(C)(C)c1cn(C[C@H]2OC[C@H](O)[C@H]2NCc2cnc[nH]2)nn1	1549160101	ALTOARPQFWTUFD-OUCADQQQSA-N	320.397	0.217	0	40	DCAB	
O=C(NCC1CC1)[C@@H]1C[C@H]2CN(C(=O)CC3(O)CCC3)C[C@H]1O2	1565554493	SSOYUGCPTUYCHW-BFHYXJOUSA-N	322.405	0.434	0	40	DCAB	
Cc1nsc(N2CCO[C@@H](C(=O)N3CCSCC3)C2)n1	1888834337	JLSYCAOCONSYHI-SNVBAGLBSA-N	314.436	0.627	0	40	DCAB	
Cc1csc2c(N3CC(N4CCNC(=O)C4)C3)ncnc12	1889078045	WSZAXICPAZNABD-UHFFFAOYSA-N	303.391	0.620	0	40	DCAB	
CS(=O)(=O)N1CCN(c2nccc(-c3ccccn3)n2)CC1	2298048307	VHYZVVJEJIGTIR-UHFFFAOYSA-N	319.390	0.620	0	40	DCAB	
Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2C(C)C)n1	265506	KQCLTRMGEJZLQR-UHFFFAOYSA-N	302.338	0.807	0	40	DCAB	
O=C(Cn1[nH]c(=O)c2ccccc2c1=O)NCc1ccncc1	6506811	KBBHUAONSQWVHZ-UHFFFAOYSA-N	310.313	0.401	0	40	DCAB	
O=C(COC(=O)C1=COCCO1)NC(=O)Cc1ccccc1	7983479	UQKWDWGXVRHGON-UHFFFAOYSA-N	305.286	0.303	0	40	DCAB	
Cn1c(Cn2cc(C(F)(F)F)ccc2=O)cc(=O)n(C)c1=O	10497485	WAYVCFNANBKYNV-UHFFFAOYSA-N	315.251	0.313	0	40	DCAB	
CC(=O)Nc1ccc(SCC(=O)NC[C@@H]2CCCO2)nn1	11027494	ZNSVDDIIKXHZRG-JTQLQIEISA-N	310.379	0.822	0	40	DCAB	
O=C(O)[C@H]1CCCN1S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1	11691476	IZEAOCKBKFHULV-SNVBAGLBSA-N	311.319	0.094	0	40	DCAB	
COCCNC(=O)[C@H]1CC(c2ccc(OC)c(OC)c2)=NO1	12848239	RBVUVOCKFHBACP-CQSZACIVSA-N	308.334	0.959	0	40	DCAB	
COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCCC2)cc1	14051366	DHQQDMHHFHMLIK-NSHDSACASA-N	312.391	0.984	0	40	DCAB	
COc1ccc([C@@H]2CC(=O)Nc3nc(N)[nH]c(=O)c32)c(OC)c1	16956836	HFKLELCCWQFYNW-VIFPVBQESA-N	316.317	0.843	0	40	DCAB	
COC(=O)[C@@]1(C)N[C@H](c2ccc(C)cc2)[C@H]2C(=O)N(C)C(=O)[C@H]21	19209068	OJGQHCIGWMQXKO-JRATXPSKSA-N	316.357	0.802	0	40	DCAB	
O=C(O)CN1CC[C@]2(CCC1=O)CNC(=O)c1ccccc1O2	19374725	TVFFRWZORMRUHC-MRXNPFEDSA-N	318.329	0.645	0	40	DCAB	
N[C@@H](CS[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O)C(=O)O	19720210	YCCBGHMBQCJRCB-UWVGGRQHSA-N	312.322	0.603	0	40	DCAB	
Cc1cc(NC(=O)c2ccc3c(=O)n(C)c(=O)n(C)c3n2)no1	24656130	QVJRRURPUOADRK-UHFFFAOYSA-N	315.289	0.181	0	40	DCAB	
O=C1CN(C(=O)c2ccccc2OC[C@@H]2CCCO2)CCN1	29558520	NPOMJPDCVXZGCY-LBPRGKRZSA-N	304.346	0.816	0	40	DCAB	
Cc1nc(C)c(CC(=O)Nc2nc(CC(N)=O)cs2)c(=O)[nH]1	31257934	HQFKKVNIZQYLHY-UHFFFAOYSA-N	321.362	0.052	0	40	DCAB	
CCOc1ccccc1C(=O)N1CCNC(=O)[C@H]1CC(=O)OC	32860194	QRWXDWQNTLCSNT-GFCCVEGCSA-N	320.345	0.589	0	40	DCAB	
Cc1cccc(N2CCN([C@@H]3CS(=O)(=O)C[C@@H]3O)CC2)c1	37489143	JXSSBYGSLHGAOA-CABCVRRESA-N	310.419	0.275	0	40	DCAB	
COc1cc(Cc2c(N)nc(N)[nH]c2=O)cc(OC)c1OC	39249335	FYJKTYLNKCUCLP-UHFFFAOYSA-N	306.322	0.551	0	40	DCAB	in-vitro
Cc1cccnc1NC(=O)C1=CC=CN2CCS(=O)(=O)N=C12	40475383	KVWMIIXDXLHSQD-UHFFFAOYSA-N	318.358	0.826	0	40	DCAB	
C[C@H](NC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)[C@H]1CCCO1	40497649	HKIZSQMAQRQTJL-GXFFZTMASA-N	317.345	0.374	0	40	DCAB	
C[C@H](C(=O)O)c1nn(CC(=O)N(C)C)c(=O)c2ccccc12	72209279	YLESWLZEXOFIGD-VIFPVBQESA-N	303.318	0.673	0	40	DCAB	
O=S(=O)(Nc1ccc(-n2cnnn2)cc1)[C@H]1CCCC[C@@H]1O	72232508	NKYYCXSMSVUJQB-STQMWFEESA-N	323.378	0.708	0	40	DCAB	
Cc1cccc(OCCNC(=O)CNC[C@H]2CN(C)CCO2)c1	72267911	YUQXGKKIJNGKLV-INIZCTEOSA-N	321.421	0.410	0	40	DCAB	
NC(=O)c1cccc(S(=O)(=O)N2CCN3CCC[C@@H]3C2)c1	72277719	FHMUVAJCDGVCMM-GFCCVEGCSA-N	309.391	0.254	0	40	DCAB	
CN1CCN(c2ccccc2NC(=O)NCC[S@](C)=O)CC1	72287573	BHHJNBCYGGACOX-JOCHJYFZSA-N	324.450	0.938	0	40	DCAB	
Cc1nc(Nc2ncccn2)cc([C@@H]2CCCN2C(=O)CN)n1	72360891	LWMMRKSVGCHEQT-LBPRGKRZSA-N	313.365	0.941	0	40	DCAB	
O=C(CN1CCC[C@H](N2CCCC2)CC1)NC(=O)NC1CC1	89819069	HTTHKGQFOHLDPN-AWEZNQCLSA-N	308.426	0.925	0	40	DCAB	
CN1CCN(C[C@H](O)CN(C)C(=O)C2C(C)(C)C2(C)C)CC1	89917382	RQYZMWXODWSJRL-CYBMUJFWSA-N	311.470	0.735	0	40	DCAB	
CC(C)NC(=O)N(C[C@H]1CCCO1)[C@H]1CCS(=O)(=O)C1	95951621	DTPQITUNURTYBF-NWDGAFQWSA-N	304.412	0.773	0	40	DCAB	
COc1cc(N2CC[C@@H]3[C@@H]2CCN3C(=O)[C@H]2CCOC2)ncn1	96100479	AEENCFBOYWBPOW-RWMBFGLXSA-N	318.377	0.701	0	40	DCAB	
O=C1CO[C@@]2(COCCN(CCO)C2)CN1c1ccccc1	96240237	SDYVJLQSVTWLOP-MRXNPFEDSA-N	306.362	0.113	0	40	DCAB	
CC(C)(C)OC(=O)N1CCN(c2nccn3c(=O)[nH]nc23)CC1	96530660	HVVDBYCRPGFHCF-UHFFFAOYSA-N	320.353	0.475	0	40	DCAB	
O=C1[C@H]2[C@@H]3C[C@H]([C@H](O)[C@H]3O)[C@H]2C(=O)N1c1ccccc1Cl	100675921	HMMPSZDOEBFYEE-WKXKGOSISA-N	307.733	0.817	0	40	DCAB	
COCCN1C(=O)/C(=C(\C)Nc2cccnc2)C(=O)NC1=S	105209950	LVCDHLZUVPZRDD-PKNBQFBNSA-N	320.374	0.657	0	40	DCAB	
CC(=O)N1CCN([C@H]2CN(Cc3nc(C)no3)C[C@@H]2C)CC1	107584126	DQIRDMDKSXSZAP-FZMZJTMJSA-N	307.398	0.362	0	40	DCAB	
O=C(COc1ccccc1)N1CC[C@H](NS(=O)(=O)C2CC2)C1	225755668	ZQZVWZYESYKPGA-LBPRGKRZSA-N	324.402	0.748	0	40	DCAB	
COCCOc1cc(C(=O)NC[C@H](O)c2ccccn2)ccn1	244975118	ICGSVQVRNCUVHC-AWEZNQCLSA-N	317.345	0.965	0	40	DCAB	
Nc1cccc([C@@H]2CN(C(=O)c3cnn4cccnc34)CCO2)n1	257310493	UFHCVGPRKZEQOL-ZDUSSCGKSA-N	324.344	0.920	0	40	DCAB	
CN(C[C@@]1(O)CCCN(c2ncccn2)C1)C(=O)c1ccon1	257340242	ZFDZQCKAJMLHKR-HNNXBMFYSA-N	317.349	0.568	0	40	DCAB	
O=c1[nH]nc2n(c1=O)C[C@]1(CCN(Cc3ccsc3)C1)OC2	306131363	KCLSNSLXZSQNOV-CQSZACIVSA-N	320.374	0.168	0	40	DCAB	
O=C([C@@H]1CCCCN1C(=O)[C@H]1CCCO1)N1C[C@@H]2CNC[C@@H]2C1	390833370	GQXFHDKWIPVCIE-LJISPDSOSA-N	321.421	0.224	0	40	DCAB	
CCN(CC)C[C@@H]1OC[C@@H](NC(=O)c2ccc(OC)cc2)[C@H]1O	514289571	VILZPNUGEJOVRQ-OWCLPIDISA-N	322.405	0.895	0	40	DCAB	biogenic,in-vitro
CCOC[C@@H]1CN(C(=O)NC[C@H]2CCN(C)C(=O)C2)CCO1	528027767	RXTHYLTXJVOJPH-STQMWFEESA-N	313.398	0.302	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CCN([C@H](C(=O)O)c2ccccc2F)C1	563284139	RFBPUZXWVMBFOD-SKDRFNHKSA-N	316.354	0.575	0	40	DCAB	
COCCNC(=O)[C@@H]1CN(C(=O)C2CCC2)Cc2ccnn21	575404860	PCZFQQUJCFMDTL-ZDUSSCGKSA-N	306.366	0.329	0	40	DCAB	
O=C(NCCn1nc(C2CC2)ccc1=O)NC[C@@H]1CCCO1	575607658	JHNWQHYYKNVKOG-LBPRGKRZSA-N	306.366	0.599	0	40	DCAB	
CNC(=O)[C@H]1CCC[C@H]1Nc1ccn2c(C(=O)OC)cnc2n1	585142447	WQYRDWIEUAKLCY-VHSXEESVSA-N	317.349	0.843	0	40	DCAB	
CNC(=O)C[C@H]1CN(C(=O)Cc2ccccc2Cl)C[C@@H]1O	585276665	CCSROIHGNSMWBG-AAEUAGOBSA-N	310.781	0.838	0	40	DCAB	
CNC(=O)CC[C@@]1(OC)CCCN(C(=O)/C=C/c2cnc[nH]2)C1	585288635	GBSJXJBGIMBEII-APHBUQMISA-N	320.393	0.957	0	40	DCAB	
C[C@@H](Oc1ccc2c(c1)OCO2)C(=O)N1CC(n2nccn2)C1	888107203	XZPFODQPEHTQRC-SNVBAGLBSA-N	316.317	0.858	0	40	DCAB	
CCN=c1cc(C)nc(N2CCN(c3ncncc3F)CC2)[nH]1	1889089291	DIKMPBJZLZDRJE-UHFFFAOYSA-N	317.372	0.894	0	40	DCAB	
O=C(NC[C@@H]1Cn2nnc(-c3ccoc3)c2CO1)c1cc[nH]n1	2055732390	GSWGZSJZNZFFNK-SNVBAGLBSA-N	314.305	0.590	0	40	DCAB	
O=C(NCCCN1CCCC1=O)c1nc(-c2cccnc2)no1	12391335	DNZGNVRNRPHVMI-UHFFFAOYSA-N	315.333	0.874	0	40	DCAB	
O=C(NCCN1CCCS1(=O)=O)c1n[nH]c2ccccc12	61598929	MRPFGHGOPZLKPJ-UHFFFAOYSA-N	308.363	0.328	0	40	DCAB	
CC(C)OC(=O)Cn1nnc2c(cnn2-c2ccccc2)c1=O	1344771	INFNSIFWEGJCDR-UHFFFAOYSA-N	313.317	0.929	0	40	DCAB	
C[C@@H](C(=O)N[C@H](C)CCc1ccccc1)N1CCNC(=O)C1	57024627	PHRYDPRHEMMGEE-KGLIPLIRSA-N	303.406	0.944	0	40	DCAB	
CC(C)[C@H](NC(N)=O)C(=O)NCc1ccc(N2CCCC2)nc1	44938933	DFBRVHMWESXCSE-AWEZNQCLSA-N	319.409	0.991	0	40	DCAB	
CCc1n[nH]c([C@H]2CN(C(=O)[C@H](C)n3cccn3)CCO2)n1	95402171	GHAGGBGHASTIDS-WDEREUQCSA-N	304.354	0.725	0	40	DCAB	
CCc1ncc2c(n1)CN([C@H](C)C(=O)N1CCOCC1)CC2	71880333	UKKGWBPTFWOPRS-GFCCVEGCSA-N	304.394	0.644	0	40	DCAB	
CCc1n[nH]c([C@H]2CN(CC(=O)Nc3cccnc3)CCO2)n1	83830095	VIUXQTVHZOHEDJ-GFCCVEGCSA-N	316.365	0.774	0	40	DCAB	
O=C(C[C@@H](C(=O)O)N1CCNCC1)Nc1ccc2c(c1)OCO2	22592953	LPRNKULPBGOFOO-NSHDSACASA-N	321.333	0.102	0	40	DCAB	
Cc1cnc(N2CCN([C@H](C)C(=O)N3CCCC3)CC2)nc1	301818956	AIRQASZAWMLBQM-CQSZACIVSA-N	303.410	0.918	0	40	DCAB	
COC(=O)Cn1ccc(NC(=O)CNC(=O)c2ccccc2)n1	69486420	XMKGIWMUFXOJPP-UHFFFAOYSA-N	316.317	0.425	0	40	DCAB	
Cc1nn(C)cc1CNC(=O)Cc1ccc(-n2cnnn2)cc1	28236624	AQWXMEHFHIUHRL-UHFFFAOYSA-N	311.349	0.563	0	40	DCAB	
O=C1NC[C@@H]2CN(C/C=C/c3ccc(F)cc3)CCN2C1=O	91866602	OGIVKALTSATZGT-VSZDKKFSSA-N	303.337	0.482	0	40	DCAB	
CCOc1ccc(-n2nc(CO)c(C(=O)NC[C@@H](C)O)n2)cc1	8613628	LZSTVCLCFQQQIE-SNVBAGLBSA-N	320.349	0.269	0	40	DCAB	
COc1ncccc1NC(=O)N(CCCO)CC(OC)OC	95942624	ZKBKIRNRXRIUSN-UHFFFAOYSA-N	313.354	0.925	0	40	DCAB	
CCN(CC)CCNC(=O)c1c(O)nc2ccccn2c1=O	20356065	ACDAUAQITFVHBR-UHFFFAOYSA-N	304.350	0.472	0	40	DCAB	
CCN1C[C@@H](C(=O)NCc2ccc(-n3ccnc3)nc2)CC1=O	33044561	KFSMXEILEPNVGA-ZDUSSCGKSA-N	313.361	0.752	0	40	DCAB	
CC(C)(C)Nc1ccc(C(=O)O)cc1S(=O)(=O)NCCO	217457108	QMGGOTHCWIEMKW-UHFFFAOYSA-N	316.379	0.866	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@]1(CN)C(=O)O	218614049	LUQZGUCVNLEFQK-DMDPSCGWSA-N	301.339	0.756	0	40	DCAB	
CN(C)S(=O)(=O)N1CCC[C@H](CNC(=O)c2ccco2)C1	225755629	LWPHYBCBMRIFOR-LLVKDONJSA-N	315.395	0.528	0	40	DCAB	
Cc1ccc(S(=O)(=O)N(C)Cc2ncc(C(N)=O)cn2)cc1	223385120	BJJFTROPCNRLMI-UHFFFAOYSA-N	320.374	0.705	0	40	DCAB	
O=C(CN1CC[C@@H](CNc2ccccn2)C1)N1CCOCC1	97200507	BJADGBSGVRKENR-AWEZNQCLSA-N	304.394	0.674	0	40	DCAB	
CC(=O)NCC(=O)N1CC[C@]2(CC(=O)N(c3ccccc3)C2)C1	96238437	YLIXSDXLAMTKAR-KRWDZBQOSA-N	315.373	0.778	0	40	DCAB	
CCn1ncc2c1[C@H](COC)CN(C(=O)CS(C)(=O)=O)C2	96068319	YUZYULFHOWSFGC-NSHDSACASA-N	315.395	0.020	0	40	DCAB	
CCS(=O)(=O)N1CCCn2nnc(COCC3CC3)c2C1	96058858	KEYMMKIXOXGDSR-UHFFFAOYSA-N	314.411	0.760	0	40	DCAB	
COc1ncccc1CN1Cc2cncn2[C@@H](C(=O)N(C)C)C1	248047406	WVOJXMDSCOCHTR-CQSZACIVSA-N	315.377	0.932	0	40	DCAB	
Cc1cc([C@@H]2CN(C(=O)c3ccc(=O)[nH]n3)CCO2)ccn1	257261906	LJGKOMKDPBJNBG-ZDUSSCGKSA-N	300.318	0.687	0	40	DCAB	
Cc1c(CCC(=O)N2CCOC[C@@H]2c2ccn[nH]2)cnn1C	257303346	SGVJNZRFZWOEJR-CQSZACIVSA-N	303.366	0.984	0	40	DCAB	
O=C(c1ccccc1)N1CC[C@@H](O)[C@](O)(Cn2ccnc2)C1	585290928	XZYLZMIXCSGDTK-ZBFHGGJFSA-N	301.346	0.521	0	40	DCAB	
O=C(CN1CSCC1=O)NCCc1ccc(C(=O)O)cc1	36908744	SADYHMFCVXNFLK-UHFFFAOYSA-N	308.359	0.576	0	40	DCAB	
CC(C)NC(=O)[C@H](C)N1CCN(c2ncccc2C#N)CC1	73108486	LBQMJQQXIITHSN-ZDUSSCGKSA-N	301.394	0.988	0	40	DCAB	
COC(=O)C1=NNC[C@H]1C(=O)N1Cc2cc3ccccc3nc2C1	5052853	IWKUVTXTTSUXRO-GFCCVEGCSA-N	324.340	0.825	0	40	DCAB	
CS(=O)(=O)NCC[C@H]1CCCCN1C(=O)c1cc[nH]n1	19749042	KMLDJLCOZNNADF-SNVBAGLBSA-N	300.384	0.344	0	40	DCAB	
Cc1cc(OC[C@@]2(O)CN(C3COC3)CC[C@@H]2O)ccc1F	2037946952	BAOMTDPOGANPHR-HOTGVXAUSA-N	311.353	0.709	0	40	DCAB	
O=C1[C@@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@H]2CCN1CC1CC1	1565547158	LKQKAPYVWUZIKI-ZSAUSMIDSA-N	304.390	0.596	0	40	DCAB	
O=C(N[C@H]1CC(=O)N(c2ccc(F)cc2)C1)N1CCOCC1	5194465	ANYUNHQFDWFKCV-LBPRGKRZSA-N	307.325	0.973	0	40	DCAB	
Cn1cc(CNCCCNS(C)(=O)=O)c(-c2cccnc2)n1	51187373	XBOIOICBZVHGOW-UHFFFAOYSA-N	323.422	0.511	0	40	DCAB	
C[C@@H]1CCCN(S(=O)(=O)N2CCC[C@@H]2C(=O)NC2CC2)C1	32808871	DHQMONRRAXXTRK-DGCLKSJQSA-N	315.439	0.706	0	40	DCAB	
Cc1c(CNC(=O)C2CCN(S(C)(=O)=O)CC2)cnn1C	2804787	SWEHLYOMNQIVDX-UHFFFAOYSA-N	314.411	0.016	0	40	DCAB	
Cn1cc(C(=O)N2CCC(C(N)=O)CC2)c(C(F)(F)F)n1	47302886	AANBQHPOTPVLDS-UHFFFAOYSA-N	304.272	0.776	0	40	DCAB	
CCCOc1ccc(N2C(=O)C[C@H](NCC(N)=O)C2=O)cc1	3095237	AHXZPLHXOUTBGV-LBPRGKRZSA-N	305.334	0.182	0	40	DCAB	
CC(=O)N1CCCN(C(=O)CNC(=O)c2ccc(C)cc2)CC1	23241485	ONBNVCPPXJSTON-UHFFFAOYSA-N	317.389	0.806	0	40	DCAB	
COc1ccc(Cc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1	8616172	OKAOCLOPJXFQQP-UHFFFAOYSA-N	300.318	0.560	0	40	DCAB	
Cn1cnnc1SCC(=O)NCc1ccc2c(c1)OCO2	3251276	WATUGOAGWPDAFK-UHFFFAOYSA-N	306.347	0.952	0	40	DCAB	
C[C@H](C(=O)N1CCCC1)N1CCC[C@@H]([C@@]2(C)NC(=O)NC2=O)C1	107059352	MYCIDNYXIIZUGM-XHBSWPGZSA-N	322.409	0.307	0	40	DCAB	
NC(=O)CSc1cc(-n2ccc(C(=O)NC3CC3)n2)ncn1	57522401	VJIXMQYIVCPMLY-UHFFFAOYSA-N	318.362	0.132	0	40	DCAB	
O=C(Cn1nc2ccccn2c1=O)NC[C@@H]1CCN(C2CC2)C1	44934366	JKPGXLXROOQIKJ-LBPRGKRZSA-N	315.377	0.097	0	40	DCAB	
O=C(NC[C@H]([C@H]1CCOC1)N1CCOCC1)c1ccccn1	44911482	WFXUIMCVQWSSBG-DZGCQCFKSA-N	305.378	0.549	0	40	DCAB	
CC(C)(C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O	2269418	GWLWMMHPHXGQBP-LBPRGKRZSA-N	306.362	0.961	0	40	DCAB	
COc1ccc([C@@H](NC(=O)CN2CCNC(=O)C2)C(C)C)cc1	28932750	RWZQIZLOQCFPBI-KRWDZBQOSA-N	319.405	0.940	0	40	DCAB	
C[C@@H](NC(=O)N1CCN(c2ncccn2)CC1)c1nncn1C	46964092	MXMUTNMDBQRNOK-LLVKDONJSA-N	316.369	0.198	0	40	DCAB	
O=C(COC(=O)C1=NNC(=O)CC1)NCCC1=CCCCC1	4334109	IKNHAIZYBOWHOO-UHFFFAOYSA-N	307.350	0.802	0	40	DCAB	
O=C(CCN1C(=O)CCC1=O)Nc1ccc(-n2ccnc2)nc1	65547297	JLLWUWCHEKRVAV-UHFFFAOYSA-N	313.317	0.745	0	40	DCAB	
O=C1CCN(C(=O)CCCN2C(=O)NC3(CCCC3)C2=O)CC1	14138970	RKVJTAYUNBOJPQ-UHFFFAOYSA-N	321.377	0.823	0	40	DCAB	
CC(=O)N1CCC(NC(=O)c2n[nH]c(=O)c3ccccc23)CC1	15091335	AXIKGJWPPKCYIY-UHFFFAOYSA-N	314.345	0.664	0	40	DCAB	
CN(Cc1ccccc1)Cc1cc(C(=O)NC[C@H](O)CO)no1	67642329	XMSFFFRDQWUPGK-ZDUSSCGKSA-N	319.361	0.390	0	40	DCAB	
COCCCNC(=O)[C@H](C)N1CCN(c2cccc(F)n2)CC1	69633186	ZZWDDCKYIPIHTB-ZDUSSCGKSA-N	324.400	0.884	0	40	DCAB	
C[C@@H](Cn1cncn1)NS(=O)(=O)c1cccc(F)c1F	69737931	DDCNBBXLIAGGNZ-QMMMGPOBSA-N	302.306	0.923	0	40	DCAB	
COC(=O)c1cccc(NC(=O)CN2CCN(C(C)=O)CC2)c1	24165139	ZRLSSGZQSRTMTE-UHFFFAOYSA-N	319.361	0.576	0	40	DCAB	
C[C@@H]1CC[C@H](C(N)=O)CN1CC(=O)NC(=O)Nc1ccccc1	69870584	LVUPGCRSRHRDQM-NEPJUHHUSA-N	318.377	0.921	0	40	DCAB	
CC(C)(C)c1nnc(CN2CCO[C@H](Cn3cncn3)C2)o1	72267557	CDYKHWAKGQVHIB-NSHDSACASA-N	306.370	0.860	0	40	DCAB	
C[C@@H](CCc1cccn1C)NC(=O)NCCS(C)(=O)=O	76069865	WKNALZKCIYFXCJ-NSHDSACASA-N	301.412	0.690	0	40	DCAB	
Cc1nc2c(c(=O)[nH]1)CC[C@@H]1CN(C(=O)CN3CCCC3)C[C@H]21	72336070	LNKNFXBZVUVFHM-OCCSQVGLSA-N	316.405	0.662	0	40	DCAB	
Cc1[nH]c2ncnn2c(=O)c1CCC(=O)Nc1cnn(C)c1	71285257	NGTZGCRBDPZUDQ-UHFFFAOYSA-N	301.310	0.031	0	40	DCAB	
NC(=O)[C@@H]1Cc2ccccc2N1C(=O)c1nccnc1C(=O)O	72401346	GOQBSOINCYASFI-JTQLQIEISA-N	312.285	0.232	0	40	DCAB	
COCC(=O)NCCn1nc([C@H]2CCN(C)C2)c2nccnc21	72391640	PLQIUEFRHKDZTN-NSHDSACASA-N	318.381	0.008	0	40	DCAB	
Cn1cnc(S(=O)(=O)NCC[C@@H](O)c2cccs2)c1	96025964	HKENDJLYYUPDEF-SECBINFHSA-N	301.393	0.884	0	40	DCAB	
O=C(c1ccc[nH]1)N1CC[C@@H]2[C@@H]1CC(=O)N2CCN1CCCC1	96183938	UQKFSIQDNMFPPC-CABCVRRESA-N	316.405	0.926	0	40	DCAB	
COc1ccc(C(=O)N2CC[C@H](O)[C@@H](NC(C)=O)CC2)cc1	257271524	MYQVPBZTXYGSMV-GJZGRUSLSA-N	306.362	0.797	0	40	DCAB	
O=C(N[C@@H]1CC[C@H](O)[C@@H](N2CCCCC2)[C@@H]1O)c1cnco1	257269823	MROACPYWSWKGQS-ZMJPVWNMSA-N	309.366	0.143	0	40	DCAB	
Cc1cc(N)cc([C@@H]2CN(C(=O)c3cnn(C)c3)CCO2)n1	257217414	CYVKSUBGBSUJOG-AWEZNQCLSA-N	301.350	0.919	0	40	DCAB	
COCCCNS(=O)(=O)c1ccc2c(c1)O[C@H](C)C(=O)N2	252496064	PENBOYYJYXUOLF-SECBINFHSA-N	314.363	0.721	0	40	DCAB	
CCOCC(=O)N1Cc2ccnn2[C@@H](C(=O)N2CCCCO2)C1	575405774	TZYYVRGGVMWIGE-CYBMUJFWSA-N	322.365	0.357	0	40	DCAB	
CNC(=O)C[C@@H]1CN(Cc2cccnc2OC)Cc2ccnn21	585111874	HXTMDLPAFWAOEL-CQSZACIVSA-N	315.377	0.980	0	40	DCAB	
O=C(NC[C@@H]1COC[C@@H](O)[C@H]1O)C1(c2ccccc2F)CC1	585286459	YKHPGKGGFADYAK-HONMWMINSA-N	309.337	0.342	0	40	DCAB	
CCCCn1nnnc1CN1CCN(Cc2nccn2C)CC1	69463779	DXDQBAGFQRLRGD-UHFFFAOYSA-N	318.429	0.525	0	40	DCAB	
COCCCNC(=O)C1=NN(c2ccccc2)C(=O)[C@@H](C)N1	32648115	KNSXOLHDUYCHBD-LLVKDONJSA-N	304.350	0.478	0	40	DCAB	
NCCCCc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O	1772768763	ZPVGRECNQKDDQY-AWEZNQCLSA-N	315.373	0.729	0	40	DCAB	
C[C@H](CC(=O)NCC(C)(C)S(C)(=O)=O)[C@H]1CCCNC1	96476278	ACPOMFUHWRKEMR-NEPJUHHUSA-N	304.456	0.952	0	40	DCAB	
O=C1OC[C@]2(c3nn[nH]n3)COC[C@@H](Cc3ccccc3)N12	1772820915	JRYWYPXPFKAUBD-RISCZKNCSA-N	301.306	0.489	0	40	DCAB	
[O-][N+]1=C2CCc3nonc3[C@H]2[C@H]2CCC[C@@]21N1CCOCC1	19332263	VUVWTFLFMZIMLX-DGFSRKRXSA-N	304.350	0.893	0	40	DCAB	
COC(=O)[C@]1(C)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(C)C(=O)[C@@H]21	19460637	LTCQVMPLFLONCN-MEQWQQMJSA-N	320.320	0.633	0	40	DCAB	
O=C(O)[C@H]1[C@@H]2C=C[C@@H](O2)[C@H]1C(=O)N1CCC2(CC1)OCCO2	35898206	OVXSTZJSRAFVMV-KXNHARMFSA-N	309.318	0.006	0	40	DCAB	
COc1ccc(NC(=O)C[S@@](=O)CC(=O)NC2CC2)cc1	1371802	DXQBMIPIFUVXEC-OAQYLSRUSA-N	310.375	0.661	0	40	DCAB	
O=C(CN1CCN(c2ccccn2)CC1)N1CCC[C@@H]1CO	154095200	ATGOLEJAJMSHIR-CQSZACIVSA-N	304.394	0.187	0	40	DCAB	
O=C1CC[C@H](C(=O)N2CCN(c3ccc(C4CC4)nn3)CC2)N1	575606999	HUHXHNNSWHNLKN-CYBMUJFWSA-N	315.377	0.281	0	40	DCAB	
COc1cc(N2CCN(c3nccn4nccc34)CC2)ncn1	1889139029	UBDAYUJQGSSLBD-UHFFFAOYSA-N	311.349	0.855	0	40	DCAB	
Cc1cc(N2C[C@@H]3CN(C(=O)c4csnn4)C[C@H]3C2)ncn1	2087132292	VHCSSMAKQVLNDQ-GHMZBOCLSA-N	316.390	0.845	0	40	DCAB	
COC(=O)CS[C@H]1CCN(S(=O)(=O)c2cn(C)cn2)C1	217569062	NWSWYHYJGMQFDX-VIFPVBQESA-N	319.408	0.089	0	40	DCAB	
NC(=O)C1CCN(CC(=O)N2CCO[C@H]3CCCC[C@@H]32)CC1	51186154	LSHFXNLYGJTDIL-KBPBESRZSA-N	309.410	0.354	0	40	DCAB	
Cn1cc(-c2nc(C(=O)NCCN3CCOCC3)cs2)cn1	40553233	VOCOVCQFROAACX-UHFFFAOYSA-N	321.406	0.606	0	40	DCAB	
COc1cccc(C(=O)N2CCC3(CC2)NC(=O)NC3=O)c1	21473639	RRFLDSYFDVBJMD-UHFFFAOYSA-N	303.318	0.509	0	40	DCAB	
CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1nccnc1N	22186796	WPBZLDXRBNWMJA-UHFFFAOYSA-N	316.346	0.629	0	40	DCAB	
Cc1cccn2c(=O)c(C=O)c(N3CCC(C(N)=O)CC3)nc12	572312	BEDJTDIVIFWQDG-UHFFFAOYSA-N	314.345	0.517	0	40	DCAB	
CCc1nnc(NC(=O)CCC(=O)N2CCC[C@H](O)C2)s1	1223953	JOGFLDWMEXQVGB-VIFPVBQESA-N	312.395	0.803	0	40	DCAB	
COC(=O)[C@@H](C)NC(=O)CCN1C(=O)c2ccccc2C1=O	3070431	VEVVGBYNCKPVOA-SECBINFHSA-N	304.302	0.350	0	40	DCAB	
O=C(C[C@H]1SC(=O)NC1=O)Nc1ccc(C(=O)O)c(O)c1	5347684	WJRFGKVAGHNMIO-MRVPVSSYSA-N	310.287	0.771	0	40	DCAB	
Cn1nnnc1S[C@H](C(=O)N1CCOCC1)c1ccccc1	6841884	MHXVYWCZILDMEW-LBPRGKRZSA-N	319.390	0.902	0	40	DCAB	
O=C(COC(=O)/C=C/c1ccccc1)N[C@@H]1CCS(=O)(=O)C1	7058563	QDAOYASWNFHGMP-KTRBRXNASA-N	323.370	0.546	0	40	DCAB	
COCCNS(=O)(=O)CCCOc1ccc2c(c1)OCO2	12440659	GXBKVJUGZMALLD-UHFFFAOYSA-N	317.363	0.750	0	40	DCAB	
CCOC(CNC(=O)c1c(O)nc2ccccn2c1=O)OCC	16689970	VDNGFDHGVXAXCA-UHFFFAOYSA-N	321.333	0.529	0	40	DCAB	
Cn1cc(C(=O)N2CC[C@@H](C(=O)NC3CCCC3)C2)ccc1=O	19747771	RARXSVUGMYBWJP-GFCCVEGCSA-N	317.389	0.906	0	40	DCAB	
CC(C)C(=O)NCCNC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O	28212455	JBNRWHIGAPHRHZ-VXGBXAGGSA-N	323.393	0.050	0	40	DCAB	
CC(C)NC(=O)NC(=O)CSc1nnc(C(C)(C)C)n1N	28789902	ZPVPGJFYIOLPNZ-UHFFFAOYSA-N	314.415	0.616	0	40	DCAB	
COCCCNC(=O)C(=O)Nc1cccc(-n2nnnc2C)c1	40284484	XFTFVPHQDJOPDV-UHFFFAOYSA-N	318.337	0.062	0	40	DCAB	
Cc1nn(C)c(Cl)c1C(=O)NCCN1C(=O)CSC1=O	40554806	YNAZZOHRMSTYFB-UHFFFAOYSA-N	316.770	0.807	0	40	DCAB	
CCN1CCN(CCCNC(=O)c2ccn(C)c(=O)c2)CC1	41442058	IGHKYUAYMZNXBA-UHFFFAOYSA-N	306.410	0.143	0	40	DCAB	
Cc1noc(CCCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)n1	46752936	QGRCPMAQVDPUPZ-SNVBAGLBSA-N	301.368	0.346	0	40	DCAB	
C[C@@H](CN1CCOCC1)NC(=O)[C@@H]1CC(=O)Nc2ccccc21	46889711	JXDLAMNHFMUMKR-GXTWGEPZSA-N	317.389	0.949	0	40	DCAB	
Cn1cnnc1[C@H]1CCCN(C(=O)CN2CCCCCC2=O)C1	48285692	AZLZBHUWUNRERG-ZDUSSCGKSA-N	319.409	0.924	0	40	DCAB	
Oc1ccc(N2CCN(C[C@@H](O)Cn3cccn3)CC2)cc1	51293688	NWEXLUDEIYMTMC-MRXNPFEDSA-N	302.378	0.772	0	40	DCAB	
CCN(CC)S(=O)(=O)NC1CCN(c2ncccn2)CC1	56059031	LEOCBXAKSVZMEW-UHFFFAOYSA-N	313.427	0.622	0	40	DCAB	
CN(C)c1ccc(C(=O)NCCN2CCCS2(=O)=O)cc1	58406120	QSIUBXXLFBIPGD-UHFFFAOYSA-N	311.407	0.518	0	40	DCAB	
Cc1nnc(CN2CCc3ncnc(N4CCOCC4)c3C2)o1	65520592	MKXBCLQBFNSJAZ-UHFFFAOYSA-N	316.365	0.563	0	40	DCAB	
Cc1cnn(C[C@H](C)NCc2cnc(N3CCOCC3)nc2)c1	69490158	CNQXMHUVHUSANK-AWEZNQCLSA-N	316.409	0.996	0	40	DCAB	
C[C@H]1CN(CC2CCN(CCS(N)(=O)=O)CC2)C[C@H](C)O1	69951752	UDJOUDSOYQXRQO-STQMWFEESA-N	319.471	0.096	0	40	DCAB	
CC(C)CS(=O)(=O)CC(=O)N1C[C@H](C(N)=O)CC[C@@H]1C	71829539	PQQKSSOGWHDONR-WDEREUQCSA-N	304.412	0.170	0	40	DCAB	
CC[C@@H](O)CN1CCN(C(=O)c2cn3cccnc3n2)CC1	72268901	AEGTWHBBNKWJPP-GFCCVEGCSA-N	303.366	0.258	0	40	DCAB	
COC(=O)CN1C(=O)N/C(=C\c2ccc3c(c2)OCO3)C1=O	75374256	PIRDUZVWNNCGRW-WTKPLQERSA-N	304.258	0.481	0	40	DCAB	
Cc1nn(C)c2ncc(S(=O)(=O)N[C@H]3CN(C)C[C@@H]3C)cc12	76058296	HFKPYLKSIKNOMF-ZANVPECISA-N	323.422	0.505	0	40	DCAB	
CN1C(=O)CC[C@@H](C(=O)OCC(=O)C2CC2)[C@H]1c1cnn(C)c1	78813936	HNRGEOIFTNXETC-IUODEOHRSA-N	319.361	0.852	0	40	DCAB	
NS(=O)(=O)c1cnc(N[C@H](CO)Cc2ccccc2)s1	78850424	OYFKPCZEDCYFCD-JTQLQIEISA-N	313.404	0.806	0	40	DCAB	
O=C(N[C@@H](Cc1ccccc1)C(=O)NCCO)c1ccco1	84525682	QMEMKDVUZGZVGU-ZDUSSCGKSA-N	302.330	0.729	0	40	DCAB	
CC1CCN(C[C@@H](O)Cn2ccnc2S(C)(=O)=O)CC1	95438709	GGIPAVBMHNUGNV-GFCCVEGCSA-N	301.412	0.379	0	40	DCAB	
Cn1cc(CN2CC[C@@H]3O[C@@H](C(=O)NCC4CC4)C[C@@H]32)cn1	96183593	XHHVAZMHXITHCQ-SOUVJXGZSA-N	304.394	0.678	0	40	DCAB	
CC(=O)CCCOC(=O)CN1C(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@@H]2C1=O	108091656	BCTJHBILDBZHEH-WFFHOREQSA-N	309.318	0.061	0	40	DCAB	
Nc1nccnc1[C@H]1CN(C(=O)CCCn2ccnc2)CCO1	257269573	MQNPLMXIGZQACW-GFCCVEGCSA-N	316.365	0.636	0	40	DCAB	
CC1(C)C[C@H](NS(=O)(=O)N2CCC[C@@H]2C(=O)O)CCO1	567799507	RUFCZZNIJNUCRR-NXEZZACHSA-N	306.384	0.327	0	40	DCAB	
Cc1nccc(C[C@@H]2[C@@H](CO)[C@H](O)C[C@H]2NC2CCOCC2)n1	604382066	BWEIPIYTKZSENB-QBPKDAKJSA-N	321.421	0.454	0	40	DCAB	biogenic,in-vitro
CN(CC1CCS(=O)(=O)CC1)C1CN(c2cnccn2)C1	1776001855	OJCQDOGDBFEHQJ-UHFFFAOYSA-N	310.423	0.422	0	40	DCAB	
Cn1c(=O)oc2ccc(S(=O)(=O)Nc3nncs3)cc21	2087097722	LTFVHJGROIJHNZ-UHFFFAOYSA-N	312.332	0.784	0	40	DCAB	
CC[C@H]1CCCCN1S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O	92860	HCGDXVQCAGBSQS-VIFPVBQESA-N	301.368	0.325	0	40	DCAB	
CCS(=O)(=O)N1CCC[C@@H](C(=O)NC[C@@H]2CCCO2)C1	4034924	TYICPZVACOFTOP-NEPJUHHUSA-N	304.412	0.343	0	40	DCAB	
CCOC(=O)[C@@H]1C[C@@H](CN2C(=O)c3ccccc3C2=O)OC1=O	4410913	NXUPFKOOJSNJCJ-CABZTGNLSA-N	317.297	0.777	0	40	DCAB	
CSc1nc2cc(C)c(C)cc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4830495	NIVGWMZXARPLTJ-CRWXNKLISA-N	324.402	0.987	0	40	DCAB	
Cc1ccc(NC(=O)C[C@H](NCCOCCO)C(=O)O)cc1	4939473	QPOVWBJDBHYZTQ-ZDUSSCGKSA-N	310.350	0.375	0	40	DCAB	
CC(=O)N[C@H]1CO[C@@H]2[C@@H](Nc3nccc(C(C)(C)C)n3)CO[C@H]12	5433886	KRGODSXFDXBTAK-CDGCEXEKSA-N	320.393	0.857	0	40	DCAB	biogenic,in-vitro
OC[C@@H]1O[C@H](Oc2ccc3ccccc3c2)[C@@H](O)[C@@H](O)[C@@H]1O	6342769	MWHKPYATGMFFPI-QRJUGERDSA-N	306.314	0.019	0	40	DCAB	in-vitro
Cc1n[nH]c(C)c1S(=O)(=O)N(C)c1ccccc1C(N)=O	8726466	XGDPFIUNNMZDQZ-UHFFFAOYSA-N	308.363	0.951	0	40	DCAB	
OCCN(CCO)C[C@H](O)COC12CC3CC(CC(C3)C1)C2	10434658	OGICOODSYAEWNY-KLZNEWFBSA-N	313.438	0.619	0	40	DCAB	
NC(=O)NCC(=O)NCc1ccc(NC(=O)c2ccco2)cc1	11146091	OPZUYWHQLOKVAH-UHFFFAOYSA-N	316.317	0.816	0	40	DCAB	
CN(C)c1cccc2c(S(=O)(=O)NNC(=N)N)cccc12	13808171	QDJMPJLVUGQLNM-UHFFFAOYSA-N	307.379	0.582	0	40	DCAB	
Cc1cnc(-c2nnc(CNC(=O)CN3CCCCC3)o2)cn1	19239259	YHQJYKIXCCCPDO-UHFFFAOYSA-N	316.365	0.937	0	40	DCAB	
CCS(=O)(=O)N1CCN(CC(=O)NC2CCCCC2)CC1	36056735	FXUCQFKSGRMGMU-UHFFFAOYSA-N	317.455	0.403	0	40	DCAB	
Cc1cc(NC(=O)Cc2noc(C(=O)N3CCOCC3)n2)no1	40286882	BPBRYVMZMJUCBD-UHFFFAOYSA-N	321.293	0.020	0	40	DCAB	
O=C(NC[C@@H]1CCS(=O)(=O)C1)c1cnc2ccccc2n1	44457225	JSLZTPYRBBAGOJ-JTQLQIEISA-N	305.359	0.794	0	40	DCAB	
COc1ncccc1NC(=O)N1CCN(S(C)(=O)=O)CC1	44953561	KKLRHTIQHYLNNQ-UHFFFAOYSA-N	314.367	0.199	0	40	DCAB	
CCS(=O)(=O)N1CCC(NC(=O)c2cc(C)on2)CC1	47667513	LJLYSGHXHXFWTO-UHFFFAOYSA-N	301.368	0.527	0	40	DCAB	
Cc1ccn2c(=O)cc(CN3C(=O)NC(C)(C)C3=O)nc2c1	48290884	QMMPJDUUQDTWJT-UHFFFAOYSA-N	300.318	0.833	0	40	DCAB	
CN(Cn1cc(Br)cn1)[C@H]1CCS(=O)(=O)C1	49319974	KPUGULLRSPBXKS-VIFPVBQESA-N	308.201	0.722	0	40	DCAB	
Cc1c(C(=O)N2CCOCC2)cnn1[C@@H]1CCS(=O)(=O)C1	49658016	GMEDKZKVGRLKIN-LLVKDONJSA-N	313.379	0.024	0	40	DCAB	
COC(=O)[C@H]1CCCCN1C(=O)[C@@H](C)NC(=O)c1ccoc1	50607338	SXEUBIDBOJOIIA-ZYHUDNBSSA-N	308.334	0.952	0	40	DCAB	
CCOC(=O)N[C@@H](C(=O)N1CCCN(C(C)=O)CC1)C(C)C	58166843	DVTVMALDTWAOET-CYBMUJFWSA-N	313.398	0.838	0	40	DCAB	
NC(=O)NC(=O)CCN1c2cccc3cccc(c23)S1(=O)=O	58378091	STEDKYRQVTVHFJ-UHFFFAOYSA-N	319.342	0.934	0	40	DCAB	
O=C1CN(C(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)CCN1	63161283	WNELODGTEMPZSY-UHFFFAOYSA-N	304.228	0.357	0	40	DCAB	
O=C(NCCCn1cncn1)N1CCC[C@H](N2CCCC2)C1	65437089	VRHRTWBVUWCSHO-AWEZNQCLSA-N	306.414	0.938	0	40	DCAB	
CC(C)c1cc(N[C@@H](C)C(=O)N2CCOCC2)n2ncnc2n1	69485374	OLRQLYCMAPCLOD-NSHDSACASA-N	318.381	0.907	0	40	DCAB	
O=C(N[C@H]1CCc2c(O)cccc21)N[C@@H]1CCS(=O)(=O)C1	71920312	APSHSORLFOKYMB-SKDRFNHKSA-N	310.375	0.866	0	40	DCAB	
O=C(Cn1cccn1)N[C@@H](Cc1ccccc1)C(=O)NC1CC1	72280479	HUWJJZDUCXVYRZ-HNNXBMFYSA-N	312.373	0.889	0	40	DCAB	
Cn1cc(C(=O)N2CCC[C@@H](c3cc(CCO)[nH]n3)C2)cn1	72364394	KNAGHQBVHCBZKE-LLVKDONJSA-N	303.366	0.698	0	40	DCAB	
CCCc1n[nH]c([C@H]2CN(C(=O)c3cnccn3)CCO2)n1	78889963	LHCONJGGMZRCLH-LLVKDONJSA-N	302.338	0.761	0	40	DCAB	
COc1cccc2c1ccn2CC(=O)N[C@H]1CCS(=O)(=O)C1	79501555	CZMWHZMFDZMDAJ-NSHDSACASA-N	322.386	0.953	0	40	DCAB	
COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)CC1CCCCC1	83891535	SUGHQMBUWJONDZ-RYUDHWBXSA-N	305.396	0.505	0	40	DCAB	
CCS(=O)(=O)N(C)C1CCN([C@H]2CCCN(C)C2=O)CC1	95466136	PWGJROJBDCTOFW-ZDUSSCGKSA-N	317.455	0.353	0	40	DCAB	
O=S(=O)(C1CC1)N1CCc2ncnc([C@@H]3CCOC3)c2CC1	96058687	AALASKRITXLOFV-LLVKDONJSA-N	323.418	0.873	0	40	DCAB	
COCCn1cc2c(n1)[C@H](CNC(=O)C1CCOCC1)OCC2	96059722	WGUDMJILXAJSOK-AWEZNQCLSA-N	323.393	0.686	0	40	DCAB	
O=C(NC1CC1)[C@@H]1C[C@@H]2CCN(CCN3CCCC3)C[C@@H]2O1	96065480	HLVXCPQMYJCQBP-BPUTZDHNSA-N	307.438	0.840	0	40	DCAB	
O=C(CCn1nc2ccccn2c1=O)NCCc1cscn1	96408459	AFGODIOUIMFJQZ-UHFFFAOYSA-N	317.374	0.702	0	40	DCAB	
O=C(NCCCNC(=O)c1cccc(O)c1)c1cc[n+]([O-])cc1	97000773	ZSPYCSOHWGSBCT-UHFFFAOYSA-N	315.329	0.576	0	40	DCAB	
C[C@@](O)(CNS(=O)(=O)c1cc(F)ccc1Cl)C(=O)O	97895602	GYPJHZJTQTXZAI-SNVBAGLBSA-N	311.718	0.593	0	40	DCAB	
O=C(O)c1ccc(N2CCCC2)c(S(=O)(=O)NCCO)c1	217459105	JMHRUXQUSVWDBB-UHFFFAOYSA-N	314.363	0.256	0	40	DCAB	
CC(C)(C)NS(=O)(=O)c1ccc(NCCO)c(C(=O)O)c1	217564433	BHGASVHKLULWRT-UHFFFAOYSA-N	316.379	0.866	0	40	DCAB	
COc1cc(C)n(CCNC(=O)c2cccn(C)c2=O)c(=O)c1	238840279	HRUYQGFEFRLGOY-UHFFFAOYSA-N	317.345	0.294	0	40	DCAB	
CNc1cc([C@H]2CCCN2C(=O)CCn2cnnn2)ccn1	257274062	NJJMMIPQMCAAOX-GFCCVEGCSA-N	301.354	0.864	0	40	DCAB	
COC(=O)c1cn(Nc2nc(C)cc(O)n2)cc2c(O)nnc1-2	524733492	NSKFONLQEWPHCL-UHFFFAOYSA-N	316.277	0.554	0	40	DCAB	
COCC1(C(=O)O)CCN(S(=O)(=O)c2ccoc2)CC1	551998072	NACWRTWHNNTBEP-UHFFFAOYSA-N	303.336	0.782	0	40	DCAB	
O=S1(=O)CC[C@@H](N(Cc2cccc(F)c2)C[C@@H](O)CO)C1	575421108	MWOFRYNDGRNGOG-ZIAGYGMSSA-N	317.382	0.168	0	40	DCAB	
CC(=O)NCC(=O)N1CCC[C@](O)(COc2ccccc2)CC1	585269489	WMGAZTPDQNCGOP-QGZVFWFLSA-N	320.389	0.945	0	40	DCAB	
O[C@H]1[C@H](NCc2ccccc2F)[C@H]2CO[C@H](O2)[C@@H]1n1ccnc1	952844999	YAJSJIMRDNGAHU-DGXTUMSLSA-N	319.336	0.838	0	40	DCAB	biogenic,in-vitro
CN(C)CC1(O)CCN(c2ccc(S(C)(=O)=O)cn2)CC1	1548453370	QGDGDFCOHFLLRT-UHFFFAOYSA-N	313.423	0.378	0	40	DCAB	
O=C([C@H]1CN(c2ncnc3cnccc23)CCO1)N1CCCC1	1888859540	MLITVSFYZBSCAZ-CQSZACIVSA-N	313.361	0.852	0	40	DCAB	
CC(=O)N[C@@H](C(=O)NCc1cccnc1-n1cncn1)C(C)C	47123066	NZTISJXHUMFYSE-CYBMUJFWSA-N	316.365	0.439	0	40	DCAB	
Cn1nnc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)n1	558088	BOKKKRPQNNZQGI-UHFFFAOYSA-N	310.770	0.919	0	40	DCAB	
O=S(=O)(N[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12)c1ccc(Cl)cc1	4236127	UZZVVWPJWBLZEV-IRCOFANPSA-N	319.766	0.145	0	40	DCAB	biogenic,in-vitro
Cc1cccc(NC(=O)C[C@@H](NCCOCCO)C(=O)O)c1	4939484	OGCKQEMJDPLMIP-CYBMUJFWSA-N	310.350	0.375	0	40	DCAB	
COC(=O)C[C@H]1C(=O)NCCN1Cc1nnsc1Cl	24807304	CQYAWFHLJPALBK-ZETCQYMHSA-N	304.759	0.055	0	40	DCAB	
Cc1noc([C@H](C)N2CC[C@]3(C2)NC(=O)N(C(C)C)C3=O)n1	84281606	MEPKGGHBKYYOGE-LKFCYVNXSA-N	307.354	0.844	0	40	DCAB	
O=C1CC[C@H](C(=O)NCc2ccc(N3CCCC3)nc2)CN1	48125249	ZUAABILQZDJROR-ZDUSSCGKSA-N	302.378	0.824	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)N1CCN(c2ccccc2)CC1	44891054	PCXKUGJQYGOLRX-CYBMUJFWSA-N	323.418	0.705	0	40	DCAB	
CC(C)CC(=O)NCC(=O)Nc1cccc2c(=O)[nH]nc(O)c12	58230840	WYMBAXQASNCBCJ-UHFFFAOYSA-N	318.333	0.730	0	40	DCAB	
CCOC(=O)N1CCN(c2nn3c(=O)cc(C)nc3s2)CC1	12766160	CBDUVQANEPZIBM-UHFFFAOYSA-N	323.378	0.738	0	40	DCAB	
COC(=O)Cc1nnn(CC(=O)N2CCCc3ccccc32)n1	58363746	KNGWPMGQBWFCDN-UHFFFAOYSA-N	315.333	0.368	0	40	DCAB	
C[C@@H](NC(=O)C1CCN(S(C)(=O)=O)CC1)c1ccccn1	28784420	MGTGNYGHUIBBPQ-LLVKDONJSA-N	311.407	0.930	0	40	DCAB	
O=C(CN1CCN(c2ncccn2)CC1)Nc1nccs1	37078533	QTIKYVIMYDAXPW-UHFFFAOYSA-N	304.379	0.694	0	40	DCAB	
CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(=O)[nH]c1	12998670	BEDVMJLMTUUPQB-UHFFFAOYSA-N	310.313	0.884	0	40	DCAB	
CC(=O)N(C)C1CCN(c2ncnc3c2cnn3CCO)CC1	97200404	WTTXMHXSIYAHQA-UHFFFAOYSA-N	318.381	0.266	0	40	DCAB	
Cc1cnn(C[C@@H]2CCCN2CC(=O)NC2CCOCC2)c1	70039913	WUTOIIVVISYZNM-HNNXBMFYSA-N	306.410	0.951	0	40	DCAB	
CN(Cc1ccco1)C(=O)CN1CCO[C@H](Cn2cccn2)C1	69392597	OZDQHPNMUYIDCO-HNNXBMFYSA-N	318.377	0.836	0	40	DCAB	
O=C1[C@H](Nc2ccc3nnnn3n2)CCN1c1ccccc1F	71900453	DXCAZFWVNMHYKB-SNVBAGLBSA-N	313.296	0.876	0	40	DCAB	
CN1CCO[C@@H](CNCC(=O)NCCc2ccc(F)cc2)C1	72267989	UMWCHYORWJMFKG-HNNXBMFYSA-N	309.385	0.405	0	40	DCAB	
Cc1cc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)ccc1F	74924177	IQOPLJMVQBARJD-VIFPVBQESA-N	307.368	0.600	0	40	DCAB	
C[C@@H](CNC(=O)[C@@H]1COCC(=O)N1Cc1ccccc1)N(C)C	89900637	PTPOBXMOUSSRFQ-ZFWWWQNUSA-N	319.405	0.480	0	40	DCAB	
CCOC(=O)C1=C(C)NC(NN)=N[C@H]1c1ccc(OC)cc1	33498393	NIAVZTSWPCOYMS-ZDUSSCGKSA-N	304.350	0.996	0	40	DCAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)NCCN(C)C)cc1	45164875	PQCKYVXCQPMKNS-UHFFFAOYSA-N	313.423	0.293	0	40	DCAB	
Cc1cc(NC(=O)C(=O)N2CCC[C@H]2Cn2ccnc2)n(C)n1	190759449	CDNJIAQPUIPRNO-LBPRGKRZSA-N	316.365	0.555	0	40	DCAB	
COc1c2c(c(S(N)(=O)=O)c3c1OCO3)CCN(C)C2	40309116	QVFKKXWZCMVFNI-UHFFFAOYSA-N	300.336	0.059	0	40	DCAB	biogenic
O=C1CO[C@@]2(COCCN(CCO)C2)CN1c1ccc(F)cc1	96240241	QYFQZCJSGNHZMA-MRXNPFEDSA-N	324.352	0.252	0	40	DCAB	
CS(=O)(=O)N1CC[C@]2(CCC[C@H](CNC(=O)C3CC3)O2)C1	96208084	ZLEHUDBTLIAERK-TZMCWYRMSA-N	316.423	0.486	0	40	DCAB	
CC(=O)N1CC[C@H]2OCC[C@@]2(C(=O)NCc2cccnc2)C1	96038789	NVYLGJNJYSCRAU-GDBMZVCRSA-N	303.362	0.725	0	40	DCAB	
CCN1C[C@@]23CN(C(=O)C(C)C)C[C@@H](C[C@@H]2S1(=O)=O)O3	96146046	GMGZQWWHFFPBIP-MDZLAQPJSA-N	302.396	0.046	0	40	DCAB	
CN1CCN(C(=O)Cc2ccc3c(c2)CCC3)C[C@@H](C(N)=O)C1	257342701	ZPUBTUGKCNNQSD-INIZCTEOSA-N	315.417	0.593	0	40	DCAB	
O=C(Cn1nnc2ccccc21)N1CCO[C@H](c2cnccn2)C1	257306926	SWPGHBOYKZAUFU-HNNXBMFYSA-N	324.344	0.821	0	40	DCAB	
CC(=O)N1CCNC[C@H]1C(=O)NCCCOc1ccccc1F	257329335	XJLNDDAYSRBNFG-AWEZNQCLSA-N	323.368	0.531	0	40	DCAB	
CNC(=O)[C@@H]1CN(Cc2ccc(OC)cc2)CCN1C(C)=O	257326817	WYSMBXPGYVOYKT-HNNXBMFYSA-N	305.378	0.474	0	40	DCAB	
CSCC(=O)N1CC2(C[C@@H](Oc3cnccn3)CCO2)C1	575404997	QSMGHYYKMSWABH-NSHDSACASA-N	309.391	0.978	0	40	DCAB	
C[C@@H](CNS(=O)(=O)c1cn(C)nc1C(F)(F)F)C(=O)O	576986150	PFBMFBNTPQEYEP-YFKPBYRVSA-N	315.273	0.438	0	40	DCAB	
CC(=O)N1CCC(C(=O)N2CCN(c3ccccn3)CC2)CC1	49934958	MYRWKTXKATWCBF-UHFFFAOYSA-N	316.405	0.989	0	40	DCAB	
CO[C@H]1CN(C(=O)CCCn2cncn2)C[C@H]1CC(=O)N(C)C	1615082616	CATPZLYOWOKGGI-OLZOCXBDSA-N	323.397	0.010	0	40	DCAB	
COc1ccc2[nH]cc(CCNc3nnc(C)c(=O)n3N)c2c1	5274820	DYHWBIMWUZAMRZ-UHFFFAOYSA-N	314.349	0.805	0	40	DCAB	
CC(C)(CO)NC(=O)CCNS(=O)(=O)c1ccccc1	5553996	UNNRLCJUSBAIRR-UHFFFAOYSA-N	300.380	0.242	0	40	DCAB	
CCc1nn(CC(=O)N(C)OC)c(=O)c2cc3occc3n12	12115468	YMONIPREYAJAGL-UHFFFAOYSA-N	304.306	0.824	0	40	DCAB	
O=C(c1cnn2cccnc12)N1CCn2c(nnc2C2CC2)C1	12158664	UJHGUHOVPRLAEH-UHFFFAOYSA-N	309.333	0.854	0	40	DCAB	
CN(C(=O)[C@@H]1CCCC[C@H]1C(=O)O)C1CCS(=O)(=O)CC1	14162615	SEORMSQZVFJNOW-VXGBXAGGSA-N	317.407	0.913	0	40	DCAB	
CC(=O)OCc1ccc(CN2C[C@H]3C[C@@H](O)CN3C[C@H]2C)o1	19575255	POMUFINPAFPRKF-MRVWCRGKSA-N	308.378	0.982	0	40	DCAB	
Cc1c(NC(=O)CN2CCN(CCOC(C)C)CC2)cnn1C	19553808	YEDUGBSWDRXWKX-UHFFFAOYSA-N	323.441	0.710	0	40	DCAB	
CC(C)n1ccn(Cc2cc(=O)n3ccccc3n2)c(=O)c1=O	2086968370	AIOPDJGHFXWUHD-UHFFFAOYSA-N	312.329	0.647	0	40	DCAB	
C[C@H]1CN(C(C)(C)CNC(=O)c2nccnc2N)C[C@@H](C)O1	21063657	JUBWXBZYQRFFGS-PHIMTYICSA-N	307.398	0.676	0	40	DCAB	
CCONC(=O)CN1C(=O)N[C@](C)(c2ccc(OC)cc2)C1=O	32848307	HZXDVRSWULLKBR-OAHLLOKOSA-N	321.333	0.530	0	40	DCAB	
COC(=O)c1cccc(N2C(=O)C[C@@H]3CS(=O)(=O)C[C@@H]32)c1	32912395	OUARLAIHPNFTGS-PWSUYJOCSA-N	309.343	0.623	0	40	DCAB	
Cc1ccn2cc(C(=O)N[C@]3(C)CCS(=O)(=O)C3)nc2c1	41903602	FMNOXGJELMTXDD-CQSZACIVSA-N	307.375	0.950	0	40	DCAB	
CC(=O)N1CCC2(CC1)NC(=O)N(c1ccc(C(=O)O)cc1)N2	1431711	BSSUVGHJLMUCPL-UHFFFAOYSA-N	318.333	0.758	0	40	DCAB	
Cc1ccccc1NC(=O)COC(=O)c1c[nH]c(=O)[nH]c1=O	2638137	UTZJTQPYMFGACL-UHFFFAOYSA-N	303.274	0.167	0	40	DCAB	
Cn1c(N)c(-c2csc(-c3ccccn3)n2)c(=O)n(C)c1=O	8984755	LFUDKTZMAUZHAB-UHFFFAOYSA-N	315.358	0.852	0	40	DCAB	
O=C1COc2ccc(NC(=O)[C@H]3CCS(=O)(=O)C3)cc2N1	12886150	BQGIVPSXHDDIDO-QMMMGPOBSA-N	310.331	0.391	0	40	DCAB	
Cc1ccccc1CN(C)CC(=O)N[C@@H]1CCS(=O)(=O)C1	12916220	YVHDSXGIFOWWIE-CQSZACIVSA-N	310.419	0.730	0	40	DCAB	
Fc1ccccc1CN1CCN(c2ccc3nnnn3n2)CC1	14068247	FASHTPCQBOCVPZ-UHFFFAOYSA-N	313.340	0.981	0	40	DCAB	
CCOC(=O)CCCNC(=O)COC(=O)c1c(C)noc1N	16326619	GIDLSOCBGWPZTK-UHFFFAOYSA-N	313.310	0.182	0	40	DCAB	
O=C(NCCNC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)C1CC1	20735873	JKKFOSUNFUYZCI-ZDUSSCGKSA-N	315.373	0.682	0	40	DCAB	
C[C@H](C(=O)Nc1ccc(N2CCOCC2)cn1)n1cncn1	27586413	IKQAECSLPHHDKL-LLVKDONJSA-N	302.338	0.709	0	40	DCAB	
CCN(C[C@@H]1COc2ccccc2O1)S(=O)(=O)N(C)C	27975350	OYQYRYADIZDERJ-LLVKDONJSA-N	300.380	0.955	0	40	DCAB	
C[C@@H](C(=O)N1CCN(C)CC1)n1cc(Br)cn1	28224426	FGXONVLMLCJPSK-VIFPVBQESA-N	301.188	0.981	0	40	DCAB	
Cc1oc(C)c(S(N)(=O)=O)c1C(=O)N1C[C@H](C)O[C@H](C)C1	40527819	IFEDXTDXMFFEKD-OCAPTIKFSA-N	316.379	0.793	0	40	DCAB	
Cc1ccc(F)cc1NC(=O)C(=O)NCCN1CCOCC1	42646138	WXMOKJWATZROAC-UHFFFAOYSA-N	309.341	0.521	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H]1C(=O)NC[C@@H]1Cc2ccccc2O1	46278078	NHIXIGQGVHYONP-STQMWFEESA-N	324.402	0.530	0	40	DCAB	
Cc1cn(Cc2nc(CCc3ccccc3)n[nH]2)c(=O)[nH]c1=O	65406909	JCOLZMBFPNTBJJ-UHFFFAOYSA-N	311.345	0.797	0	40	DCAB	
CN1CCN(C(=O)NCCN2CCOCC2)Cc2ccccc21	69567046	RZYNGLCDINBQAU-UHFFFAOYSA-N	318.421	0.980	0	40	DCAB	
O=C(CCCn1cncn1)N1CCC(N2CCNC2=O)CC1	71819985	RLYPNJWTTGTNQE-UHFFFAOYSA-N	306.370	0.075	0	40	DCAB	
CC(C)c1nnc2n1CCN(CC(=O)Nc1nncs1)C2	71871972	QDDRBPYKAJMEKN-UHFFFAOYSA-N	307.383	0.707	0	40	DCAB	
O=C(CN1CCO[C@H](Cn2cncn2)C1)Nc1cccnc1	72253405	XDMMUAUNKJNHNN-ZDUSSCGKSA-N	302.338	0.013	0	40	DCAB	
COc1nn(C)cc1C(=O)NC[C@@]1(O)CCOc2ccccc21	75158092	GDZPBOAMJFVGMW-INIZCTEOSA-N	317.345	0.829	0	40	DCAB	
CN(Cc1n[nH]c2c1CCCCC2)C[C@]1(O)CNCCOC1	77407555	QSQOVMOTCOUQGH-MRXNPFEDSA-N	308.426	0.461	0	40	DCAB	
CN(C)S(=O)(=O)N(C)CCOC(=O)c1ccc(F)c(F)c1	78715134	RKEPXYJNPJKUTP-UHFFFAOYSA-N	322.333	0.860	0	40	DCAB	
NC(=O)C[C@H]1CCCN(S(=O)(=O)N2CCCCCC2)C1	80796592	YTJZXQHDBUVAMV-GFCCVEGCSA-N	303.428	0.695	0	40	DCAB	
CN(C)c1cc(C(=O)N2CCN([C@H]3CCC[C@H]3O)CC2)ccn1	89322969	QYMHVZSJZHURSY-LSDHHAIUSA-N	318.421	0.819	0	40	DCAB	
COC(=O)C(NCCNC(=O)OCc1ccccc1)C(=O)OC	95951517	BGYPEFYBNBLZJD-UHFFFAOYSA-N	324.333	0.217	0	40	DCAB	
c1ccc(-n2nnnc2NCCNc2ncnc3[nH]cnc23)cc1	95973012	GNZCJDKPAZZJKW-UHFFFAOYSA-N	322.336	0.853	0	40	DCAB	
CS(=O)(=O)N1C[C@H]2CCCN(Cc3nccs3)[C@H]2C1	96054179	APTNZZABVBUHDU-MNOVXSKESA-N	301.437	0.999	0	40	DCAB	
COc1coc(Cn2c(=O)n(C)c(=O)c3ccccc32)cc1=O	96191845	VBJPAIJTHCJWRZ-UHFFFAOYSA-N	314.297	0.710	0	40	DCAB	
CCS(=O)(=O)N1C[C@@H](c2ccccc2)[C@@]2(CCNC2=O)C1	96201834	DOBPPWHPZIVCIZ-DZGCQCFKSA-N	308.403	0.942	0	40	DCAB	
NC(=O)[C@H]1CCCN(C(=O)CN2CCc3ccc(F)cc32)C1	96414839	XTJANRKUIAPYOT-LBPRGKRZSA-N	305.353	0.912	0	40	DCAB	
CN(C)S(=O)(=O)c1ccccc1CNCc1cnn(C)c1	97197998	MCSNZXSFERIWGN-UHFFFAOYSA-N	308.407	0.960	0	40	DCAB	
COC(=O)CC(C)(C)CC(=O)NCCNC(=O)c1cccnc1	97230401	OSZDSGPHSORBAG-UHFFFAOYSA-N	321.377	0.907	0	40	DCAB	
C[C@@H](OC(=O)c1ccc(N2CC=CC2)cc1)C(=O)NC(N)=O	101265524	BXSKLPAKEMTVSZ-SNVBAGLBSA-N	303.318	0.803	0	40	DCAB	
CCNC(=O)[C@H](C)NC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O	103317728	QOMRDOZGBRMDLO-SDDRHHMPSA-N	323.393	0.193	0	40	DCAB	
NC(=O)C[C@@H](NCc1cnc(-c2ccccc2)nc1)C(=O)O	218764819	IDXJLXUDKFQZDT-GFCCVEGCSA-N	300.318	0.562	0	40	DCAB	
Cn1nc(C(=O)N[C@@H](Cn2nccn2)c2ccccc2)ccc1=O	253400515	LHTSZGMIIUYAGR-AWEZNQCLSA-N	324.344	0.543	0	40	DCAB	
C[C@]1(C(N)=O)CN(C(=O)Cn2cnc3ccccc32)CCO1	257256461	KLPHSBIFCHINHB-OAHLLOKOSA-N	302.334	0.139	0	40	DCAB	
COCC(=O)N1CCC(c2cncc(N3CCOC3=O)n2)CC1	257332945	XZKRPYJUZPYWDV-UHFFFAOYSA-N	320.349	0.786	0	40	DCAB	
CC(=O)NCc1cnc(C)nc1[C@@H]1CCCN1S(C)(=O)=O	257333360	YBGGTGKLGDHSPM-LBPRGKRZSA-N	312.395	0.518	0	40	DCAB	
O=C(NC1CC1)c1nnc2n1C[C@@H]1CN(C3CCC3)C[C@H]1C2	306143240	XWYCYEUNLVRCCM-MNOVXSKESA-N	301.394	0.827	0	40	DCAB	
C[C@@H](CC(=O)N1C[C@H](O)C[C@H]1C(N)=O)Cc1cccc(F)c1	529779280	KVRNMXAVAITQCE-HONMWMINSA-N	308.353	0.842	0	40	DCAB	
CC(C)C(=O)N1CC2(C1)CN(C)[C@H](C(=O)NC1CCCC1)CO2	575406265	WKRTXZXLZQJLNW-AWEZNQCLSA-N	323.437	0.613	0	40	DCAB	
CCCC(=O)N1CCn2cc(C(=O)NCCOC)nc2[C@@H]1C	585096176	AQMOOEIVSZNDNO-NSHDSACASA-N	308.382	0.963	0	40	DCAB	
Cc1noc(CN2CCO[C@H](C(=O)N3CCSCC3)C2)n1	1888853485	LWFRRDSCLQBBCL-NSHDSACASA-N	312.395	0.154	0	40	DCAB	
COCCNC(=O)[C@@]12C[C@H]1CCN2C(=O)c1cc(C)nn1C	2056224989	ORDKYVVIZPGGBH-IAQYHMDHSA-N	306.366	0.096	0	40	DCAB	
COC(=O)Cn1nc(C(=O)NC2CC2)c2ccccc2c1=O	12417664	XLPGQSZEJWEVPX-UHFFFAOYSA-N	301.302	0.462	0	40	DCAB	
CNc1nc2cc(C)c(C)cc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4830592	KAMXNGWDXQIHBT-CRWXNKLISA-N	307.350	0.306	0	40	DCAB	
Cc1ccccc1OCCN(C)C(=O)C[C@@H]1NC(=O)NC1=O	42816601	IVJQHFHXEQLKCZ-NSHDSACASA-N	305.334	0.430	0	40	DCAB	
NC(=O)CN1CCC(NC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)CC1	43122444	RWSMDMLYBVGDIQ-LSDHHAIUSA-N	319.380	0.995	0	40	DCAB	
C[C@H]1CCCCN1S(=O)(=O)N[C@H](C)C(=O)NC(C)(C)C	106515269	DANYIDZQAVWPEG-WDEREUQCSA-N	305.444	0.998	0	40	DCAB	
O=C1CN(C(=O)CN2CCC[C@@H]2Cc2ccccc2)CCN1	25359667	XPTPXLLHQQSTAF-OAHLLOKOSA-N	301.390	0.652	0	40	DCAB	
C[C@@H](c1nc2ccccc2c(=O)[nH]1)N1CCN(CCO)CC1	45311410	HUPBECCXLYMEST-LBPRGKRZSA-N	302.378	0.594	0	40	DCAB	
CN(CC(=O)Nc1cnc(-c2ccccc2)nc1)S(C)(=O)=O	46178867	FCXHXNJUIWPKJO-UHFFFAOYSA-N	320.374	0.974	0	40	DCAB	
C[C@@H]1c2ccccc2O[C@H]1C(=O)N1CCN2C(=O)NC(=O)[C@@H]2C1	95409804	WYHIIXVIQALZBS-SUZMYJTESA-N	315.329	0.314	0	40	DCAB	
Cc1nn(C)c(C(=O)NN2CCOCC2)c1Br	2775120	RWYFMCJXAVUJIE-UHFFFAOYSA-N	303.160	0.468	0	40	DCAB	
CC(C)Oc1ccc(CNC(=O)N2CC[C@H](C(N)=O)C2)cn1	46824205	QNHVBDIZYZGVFV-LBPRGKRZSA-N	306.366	0.886	0	40	DCAB	
Cc1cc(C)n(C[C@@H](C)CNC(=O)CC[C@@H]2NC(=O)NC2=O)n1	48410044	DNOGFUGOCIWLFK-CABZTGNLSA-N	321.381	0.240	0	40	DCAB	
COC(=O)C1(NC(=O)CSCC(N)=O)CCC(C)CC1	71821600	KENYVTJACZISQZ-UHFFFAOYSA-N	302.396	0.443	0	40	DCAB	
NC(=O)[C@@H]1CCCN(C(=O)COCCOc2ccccc2)C1	69349604	AJPKIDOIKFSXDE-CYBMUJFWSA-N	306.362	0.806	0	40	DCAB	
COC(=O)c1n[nH]c2ccc(NC(=O)CCn3cncn3)cc12	69485119	PKHVIKZZKKJQOK-UHFFFAOYSA-N	314.305	0.970	0	40	DCAB	
CC[C@@H](C)NC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1=O	71921709	QQXVCQSIIWUOEL-LLVKDONJSA-N	313.398	0.980	0	40	DCAB	
CCO[P@](=O)(O)CO[C@@H](C)Cn1cnc2c(N)ncnc21	85210532	RKTDGEHXFPNCDC-QMMMGPOBSA-N	315.270	0.993	0	40	DCAB	in-vitro
COC(CNC(=O)[C@H]1COCC(=O)N1Cc1ccccc1)OC	70641329	IYPUFJNGVRSOCP-CYBMUJFWSA-N	322.361	0.149	0	40	DCAB	
C[C@@H](O)[C@@H]1CCN(c2cc(N3CCC(C(=O)O)CC3)ncn2)C1	564089944	KTUFGRPSDKJKPY-DGCLKSJQSA-N	320.393	0.985	0	40	DCAB	
CNc1nc(C)cc(C(=O)NCCC(=O)Nc2ccncc2)n1	225558272	NARDELPYCRTXGE-UHFFFAOYSA-N	314.349	0.980	0	40	DCAB	
COCc1cccc(CNC(=O)CN2C(=O)CN(C)C2=O)c1	47026362	OUCPSRXHNLYQRS-UHFFFAOYSA-N	305.334	0.343	0	40	DCAB	
CN(C)c1cnnc(N2CCN(C(=O)[C@H]3CCCO3)CC2)c1	224309194	QWLOOAVDIGHSCJ-CYBMUJFWSA-N	305.382	0.370	0	40	DCAB	
CNC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1	48645730	YGGPZVCYHWEVLM-UHFFFAOYSA-N	301.343	0.471	0	40	DCAB	
CNS(=O)(=O)[C@H]1CCCN(Cc2cc(OC)cc(C)n2)C1	535285871	JOLPKWOGJUFVJU-AWEZNQCLSA-N	313.423	0.912	0	40	DCAB	
CS(=O)(=O)NC[C@H]1OC[C@@H]2CCN(Cc3ccoc3)C[C@H]12	96185444	FFBMBQQBZZHBDS-MELADBBJSA-N	314.407	0.666	0	40	DCAB	
CN(C)C(=O)N1CCOC[C@]2(C1)CN(c1ccoc1)C(=O)CO2	96051419	XEJZSXNJZRAYRZ-HNNXBMFYSA-N	323.349	0.395	0	40	DCAB	
CCS(=O)(=O)N1CC[C@](O)(CN2CCc3ccccc3C2)C1	257241742	HZLKXASNHGAJTR-INIZCTEOSA-N	324.446	0.831	0	40	DCAB	
CNC(=O)[C@@]1(C)CN(C(=O)c2ccnc(NC(C)=O)c2)CCO1	257268798	MNFYYOGALKLSCP-OAHLLOKOSA-N	320.349	0.017	0	40	DCAB	
COC[C@H]1Cc2c(ncn2C)CN1C(=O)Cc1ccccn1	585094957	WSYGXQDYQOMAFW-CYBMUJFWSA-N	300.362	0.958	0	40	DCAB	
CNC(=O)C[C@]1(COC)CCCN1C(=O)c1ncccc1O	585278483	TXTXVHLWZAGDEA-HNNXBMFYSA-N	307.350	0.545	0	40	DCAB	
CN(C)C(=O)C1=NO[C@@H]2CN(C(=O)Cc3ccccc3)C[C@H]12	585108985	KUXXVZZNMMUKBB-QWHCGFSZSA-N	301.346	0.531	0	40	DCAB	
CN1CCN(C(=O)N2CCC(Oc3ncc(F)cn3)CC2)CC1	1776008705	NAFHQXSTWHKCLY-UHFFFAOYSA-N	323.372	0.826	0	40	DCAB	
CCn1cnnc1CNC(=O)NCc1c(C)cc(C)[nH]c1=O	75111247	KBNNILMDOFKCOT-UHFFFAOYSA-N	304.354	0.603	0	40	DCAB	
CN(C)c1ccnc(N2CCC[C@@H](C(=O)N3CCOCC3)C2)n1	301670427	FEPWIVSCJFGWKA-CYBMUJFWSA-N	319.409	0.618	0	40	DCAB	
O=S1(=O)CC[C@@H](S(=O)(=O)NCCc2ccccc2)C1	5012168	LCSCHTSUTCJKPM-GFCCVEGCSA-N	303.405	0.336	0	40	DCAB	
CCOC(=O)[C@H](C)OC(=O)/C=C/C(=O)O[C@H](C)C(=O)OCC	16951686	PVSLHMRMQFZKMW-JKEVLIGASA-N	316.306	0.532	0	40	DCAB	
CN1CCCC[C@]2(CN(C(=O)Cc3ccncc3)CCO2)C1=O	2037984790	NWVHUMKHHGOQBI-KRWDZBQOSA-N	317.389	0.864	0	40	DCAB	
CNC(=O)[C@]1(n2cccn2)CCCN(Cc2cnn(C)c2C)C1	2055772726	UXLYLFBSGDBMHX-INIZCTEOSA-N	316.409	0.662	0	40	DCAB	
Cn1ccnc1S(=O)(=O)C1CN(C(=O)Cc2cccnc2)C1	585322950	OWKWYRALFACRNB-UHFFFAOYSA-N	320.374	0.042	0	40	DCAB	
C[C@@H](O)CN1CC2=C(C1=O)[C@@H](c1cccc(F)c1)NC(=O)N2	8755414	OCLSWHCROQWDJA-AMIZOPFISA-N	305.309	0.657	0	40	DCAB	
CCc1nnc(CN2CCN(C(=O)c3ccccn3)CC2)o1	32804100	CQUWERCQVCRFIH-UHFFFAOYSA-N	301.350	0.985	0	40	DCAB	
CCCCN(CC(N)=O)C(=O)Cn1c(=O)cnc2ccccc21	32925577	KECYVUQPXGNHLQ-UHFFFAOYSA-N	316.361	0.511	0	40	DCAB	
O=c1[nH]nc2nc(N3CCCCC3)nc(N3CCCCC3)n12	32938	JTTTWFIEFWXQTO-UHFFFAOYSA-N	303.370	0.793	0	40	DCAB	
O=C1CC(=O)NC(NN2C(=O)CS[C@@H]2c2ccccc2)=N1	1651108	BRFYTHSKZGPAPK-GFCCVEGCSA-N	304.331	0.168	0	40	DCAB	
CN(C=O)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1	1707251	CAMASILIKYRQMK-LLVKDONJSA-N	308.290	0.327	0	40	DCAB	
COC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1ccc(Cl)cc1	3306752	QYKVZZMAOJFNHZ-LLVKDONJSA-N	310.737	0.844	0	40	DCAB	
COc1ccc(-c2noc(CCC(=O)Nc3nnn[nH]3)n2)cc1	4785322	BSDOKNXVUUIZNQ-UHFFFAOYSA-N	315.293	0.830	0	40	DCAB	
CCOC(=O)C1=C(COC(=O)c2cc(C)no2)NC(=O)N[C@@H]1C	5565937	GAMZYHSXIOOLAW-MRVPVSSYSA-N	323.305	0.658	0	40	DCAB	
NC(=O)COC(=O)[C@@H]1CC(=O)N(Cc2ccccc2Cl)C1	5786087	LUIFZAATWJZOSQ-SNVBAGLBSA-N	310.737	0.717	0	40	DCAB	
Cc1nc(N)[nH]c(=O)c1CCCNC(=O)c1ccc(N)cc1	8627251	LKNOERIRZCXVGC-UHFFFAOYSA-N	301.350	0.605	0	40	DCAB	
C[C@@H]1CN(CC(=O)Nc2ccccc2S(C)(=O)=O)CCO1	24014111	DHGYRTWJGWGDHU-LLVKDONJSA-N	312.391	0.749	0	40	DCAB	
CCN1C(=O)C(=O)N(Cc2cc(=O)n3c(C)cccc3n2)C1=O	29875196	WVVGSYZOERDVJW-UHFFFAOYSA-N	314.301	0.314	0	40	DCAB	
O=C(Cn1ccc(=O)[nH]c1=O)N1CCC(c2ccccc2)CC1	32366803	CEJBEHYUODNKMF-UHFFFAOYSA-N	313.357	0.943	0	40	DCAB	
Cn1c(=O)ccn(CC(=O)N[C@@H]2CCOc3ccccc32)c1=O	32710176	HMKURGXRKHKJPL-GFCCVEGCSA-N	315.329	0.187	0	40	DCAB	
C[C@H]1CCCN(S(=O)(=O)N2CCC[C@@H]2C(=O)NC2CC2)C1	32808872	DHQMONRRAXXTRK-WCQYABFASA-N	315.439	0.706	0	40	DCAB	
CS(=O)(=O)NC(=O)CCC(=O)c1ccc2c(c1)OCCO2	40543809	IPMXVZIOUTYHNA-UHFFFAOYSA-N	313.331	0.497	0	40	DCAB	
CN(Cc1ccco1)C(=O)NC1CCN(S(C)(=O)=O)CC1	40553495	AGRHXFKHWJSGLT-UHFFFAOYSA-N	315.395	0.845	0	40	DCAB	
CC(C)(CNC(=O)c1ccc2[nH]nnc2c1)N1CCOCC1	41903701	JHZKYKPVUIUJAR-UHFFFAOYSA-N	303.366	0.799	0	40	DCAB	
COc1ccc(CNC(=O)[C@H](C)S(C)(=O)=O)cc1OC	44938424	HKMCBVRCAZQDPN-VIFPVBQESA-N	301.364	0.753	0	40	DCAB	
Cn1ncc2c1CCC[C@@H]2NC(=O)NCCNc1cnccn1	44971231	JTMJWAPUKJHCPI-LBPRGKRZSA-N	315.381	0.999	0	40	DCAB	
NC(=O)[C@H]1CC(=O)N(c2ccc(CN3CCOCC3)cc2)C1	45957867	PWTPXYWGZLVIMO-ZDUSSCGKSA-N	303.362	0.357	0	40	DCAB	
COCCOc1ncccc1C(=O)N1CCC(CC(N)=O)CC1	53062153	WBWHPJLAHVZZQP-UHFFFAOYSA-N	321.377	0.834	0	40	DCAB	
NC(=O)C1(CNS(=O)(=O)c2cccs2)CCOCC1	55246092	ILHXRWLSEFAQQV-UHFFFAOYSA-N	304.393	0.309	0	40	DCAB	
CCOC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1cncn1	56272353	PYGJPRPYLUASSL-ZDUSSCGKSA-N	302.334	0.569	0	40	DCAB	
O=C(NC[C@@H]1COc2ccccc2O1)C(=O)Nc1ccn[nH]1	61717899	STNIDKVYPQVGMY-SECBINFHSA-N	302.290	0.304	0	40	DCAB	
CC(C)[C@@H](C(=O)N1CCN(C[C@H](C)O)CC1)N1CCCC1=O	69739677	WUORKBWFGHSGEO-ZFWWWQNUSA-N	311.426	0.158	0	40	DCAB	
C[C@@H](NC(N)=O)C(=O)N[C@@H]1CCN(c2ccc(F)cc2F)C1	71883531	VXRLGLDBQHRKSI-PSASIEDQSA-N	312.320	0.717	0	40	DCAB	
CCc1nnc(CN2CCO[C@@H](CNc3cccnn3)C2)o1	76049860	XEIXBEPUJRGXRA-NSHDSACASA-N	304.354	0.735	0	40	DCAB	
Cc1noc(CCCC(=O)N2C[C@@H](C)[C@@H](N3CCOCC3)C2)n1	76052239	UYBHZGUCXBRHMJ-OCCSQVGLSA-N	322.409	0.880	0	40	DCAB	
CCn1nc(C(=O)N2C[C@H](C)[C@H](N3CCOCC3)C2)ccc1=O	76053289	PSLBLSKJYFUXOK-GXTWGEPZSA-N	320.393	0.056	0	40	DCAB	
O=C(O)[C@H]1COCCN1S(=O)(=O)c1ccc(Cl)cc1F	88376740	MFRVWHRJVWTJIY-SECBINFHSA-N	323.729	0.953	0	40	DCAB	
Cn1c(CN2CCOCC2)cc(=O)c(O)c1CN1CCCC1	95479662	HZAXOTXPTPDWTJ-UHFFFAOYSA-N	307.394	0.519	0	40	DCAB	
COCCN1CCCn2c(nc(Cn3ccnc3)cc2=O)C1	96068114	PONCHXMAJTXWDX-UHFFFAOYSA-N	303.366	0.340	0	40	DCAB	
CCCS(=O)(=O)N1C[C@@H]2C[C@@H](c3nc(C)no3)O[C@@H]2C1	96070467	LZJGIRNRFKICDK-GARJFASQSA-N	301.368	0.880	0	40	DCAB	
CC(=O)NCC(=O)N1CC[C@]2(CC(=O)N(c3ccsc3)C2)C1	96239265	FJHUXHOVQOHFPW-HNNXBMFYSA-N	321.402	0.840	0	40	DCAB	
O=C([C@H]1CCOC1)N1C[C@H]2CN(Cc3cccnc3)C(=O)[C@H]2C1	96245085	OUVMCXROQQGPEK-ZNMIVQPWSA-N	315.373	0.535	0	40	DCAB	
O=C([C@H]1COC[C@H]2CN(c3ccncn3)C[C@H]21)N1CCCC1	97953525	IHKOSMNJRRNISQ-MCIONIFRSA-N	302.378	0.798	0	40	DCAB	
c1cn2c(n1)CN([C@H]1CCOC1)C[C@@H](CN1CCOCC1)C2	107776504	FZJKNIXBGPNDNO-GJZGRUSLSA-N	306.410	0.436	0	40	DCAB	
C[C@@H]1CN(C(=O)[C@H]2CN(C)CCO2)CCN1CC(F)(F)F	110697714	LEKPLBJWDRZMGE-GHMZBOCLSA-N	309.332	0.412	0	40	DCAB	
O=C(O)c1ccc(NC2CC2)c(S(=O)(=O)NCCCO)c1	217461030	QFPMSYXMWTYGHM-UHFFFAOYSA-N	314.363	0.620	0	40	DCAB	
CO[C@@H]1CC[C@@H](NC(=O)c2cc(C(F)(F)F)n(C)n2)[C@H]1O	257251807	JSIDGDOBAAIDIA-GTNGPMTGSA-N	307.272	0.707	0	40	DCAB	
Cc1ccsc1C(=O)N1CC[C@@](O)(CN2CCOCC2)C1	257263021	LOAIMLGIOCVSHG-OAHLLOKOSA-N	310.419	0.966	0	40	DCAB	
O=C1CO[C@@H]2CCN(C(=O)C3CCC(F)(F)CC3)C[C@@H]2N1	257294323	QTPAAFZGJKHNEU-WDEREUQCSA-N	302.321	0.928	0	40	DCAB	
O=C(NCc1nnnn1CC1CC1)N1CCO[C@@H](C2CC2)C1	547621270	LVMNDVKIEQQORA-GFCCVEGCSA-N	306.370	0.404	0	40	DCAB	
COC[C@H]1CN(C)C[C@@]12CCN(C(=O)CCc1cncnc1)C2	1565547051	DQIXZIPEKRXXDZ-NVXWUHKLSA-N	318.421	0.836	0	40	DCAB	
O=C1CNC(=O)N1C1CN(c2ncnc3ccc(F)cc23)C1	1776008326	CYFGKAHRXPKSRU-UHFFFAOYSA-N	301.281	0.509	0	40	DCAB	
Cc1cnn(CCN2CCO[C@@H](C(=O)N3CCSCC3)C2)c1	1888853193	QQEKWCGYJRSPLW-CQSZACIVSA-N	324.450	0.468	0	40	DCAB	
O=C(c1cncnc1)N1CC[C@@H]2C[C@]21C(=O)NCc1cccnc1	2056224057	PZFAOMYACTVGEB-RHSMWYFYSA-N	323.356	0.793	0	40	DCAB	
C[C@H](O)C(=O)N[C@@H](Cc1ccsc1)C(=O)O[C@@H](C)C(=O)O	2060999870	IXFGEVHWZTTWGW-NRPADANISA-N	315.347	0.173	0	40	DCAB	
CCOC(=O)NC(=O)c1cn(C2CCCCC2)c(=O)[nH]c1=O	1622438	DKCNIRWUYNCKKU-UHFFFAOYSA-N	309.322	0.928	0	40	DCAB	
CCOc1ccc(NC(=O)C[C@H](NC(C)=O)C(=O)O)c(O)c1	1717030	LGUUEHREDGZRJX-NSHDSACASA-N	310.306	0.709	0	40	DCAB	
COC[C@@H](C)NC(=O)c1cc2c(=O)n3ccccc3nc2n1C	2917018	NPQMWTRBPXAKRZ-SNVBAGLBSA-N	314.345	0.951	0	40	DCAB	
O=C(O)c1cccc(NC(=O)[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)O)c1	3194801	GHYJXCXAMYPBLP-RHYQMDGZSA-N	303.270	0.978	0	40	DCAB	
Cn1nc(C(=O)Nc2ccc(N3CCOCC3)cc2)ccc1=O	3335877	KZISMHNAFHXGNX-UHFFFAOYSA-N	314.345	0.869	0	40	DCAB	
NC(=O)CSc1nc(=O)n(Cc2ccccn2)c2c1CCC2	5264079	VLOWTCLYPHLUPD-UHFFFAOYSA-N	316.386	0.753	0	40	DCAB	
O=C(O)c1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)cc1	6058513	DTZKAZUPJHYGKX-UHFFFAOYSA-N	313.331	0.870	0	40	DCAB	
COCCNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(OC)cc1	6266975	KXXGUZKSKVMTDJ-SNVBAGLBSA-N	316.379	0.125	0	40	DCAB	
O=C(NCCO)[C@H]1[C@@H]2C=C[C@@]3(CN(c4ccccc4)C(=O)[C@@H]13)O2	9302623	YJHMFMCJDXYIOD-ZJOBFFGXSA-N	314.341	0.082	0	40	DCAB	
COC(=O)CNC(=O)[C@H]1CC(=O)N(c2ccccc2OC)C1	12391973	SLICURBJVHIJOA-JTQLQIEISA-N	306.318	0.337	0	40	DCAB	
CC(=O)N[C@@H](CC(=O)N1CCN(C(C)=O)CC1)c1ccccc1	12744464	DIDXXMWCLMVNPY-INIZCTEOSA-N	317.389	0.945	0	40	DCAB	
CCC[C@H](C)NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1	13582154	DAHKZRIEXXTMRU-QMMMGPOBSA-N	311.363	0.683	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc(N2CCCC2=O)cc1	14075968	HUYBVTVEVIPCTQ-LBPRGKRZSA-N	322.386	0.730	0	40	DCAB	
COC(=O)c1ccc(=O)n(CC(=O)NCCc2ccccc2)c1	14381387	YGQVIGNEGZUAFL-UHFFFAOYSA-N	314.341	0.994	0	40	DCAB	
CNC(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	22273627	AKOYRPQGYVAYEC-UHFFFAOYSA-N	306.771	0.861	0	40	DCAB	
CCn1c(=O)n(CC(C)=O)c(=O)c2c3c(cnc21)C(=O)CCC3	22610562	ANBOIHAUGBJXAA-UHFFFAOYSA-N	315.329	0.686	0	40	DCAB	
CCOC(=O)c1cccc(OC[C@H](O)CN2CCOCC2)c1	23624281	JMQNWYFHPWBBJG-CQSZACIVSA-N	309.362	0.935	0	40	DCAB	
C[C@@H](CNC(=O)NCc1ccc2c(c1)OCO2)N1CCOCC1	31052551	SZGLGCOZSBQAOO-LBPRGKRZSA-N	321.377	0.935	0	40	DCAB	
CCCCC(=O)N(CCC(=O)OC)[C@H]1CCS(=O)(=O)C1	32641454	XULDADUZTKZITH-NSHDSACASA-N	305.396	0.755	0	40	DCAB	
CCCCn1c(N)c(N(C)C(=O)[C@H]2CCCO2)c(=O)[nH]c1=O	32988964	LQDQFANXONPVFB-SECBINFHSA-N	310.354	0.061	0	40	DCAB	
NC(=O)[C@@H]1CCN(C(=O)CCCn2c(=O)oc3ccccc32)C1	41126536	XPURGGWVFIVESG-LLVKDONJSA-N	317.345	0.709	0	40	DCAB	
Cc1nn(C)c(Cl)c1C(=O)N[C@H](C)CN1CCOCC1	46884732	RTOXTGWZKJXJCR-SECBINFHSA-N	300.790	0.832	0	40	DCAB	
COCCCNC(=O)Cn1nnc(-c2ccc(F)c(C)c2)n1	58291124	GJBQBHABWHECTL-UHFFFAOYSA-N	307.329	0.940	0	40	DCAB	
COCc1nc(C(=O)NCC2(C(N)=O)CCOCC2)cs1	65487880	RGLVSNRNNNDLDY-UHFFFAOYSA-N	313.379	0.301	0	40	DCAB	
O=C(CNC(=O)c1cnn[nH]1)Nc1ccc(-n2cccn2)cc1	69414403	WGLDELHBRCNQDI-UHFFFAOYSA-N	311.305	0.359	0	40	DCAB	
CN(CCS(=O)(=O)c1ccccc1)[C@@H]1CCS(=O)(=O)C1	69921303	ITWPFQRDDBIDHF-GFCCVEGCSA-N	317.432	0.579	0	40	DCAB	
O=C1NC(=O)[C@@H](CC(=O)N2CCC[C@@H]2Cc2cccc(F)c2)N1	71821298	RCARWTYPOHKXJO-CHWSQXEVSA-N	319.336	0.957	0	40	DCAB	
C[C@]1(c2ccccc2F)NC(=O)N(CCS(C)(=O)=O)C1=O	71839112	YHKPICLIGRGYFI-CYBMUJFWSA-N	314.338	0.637	0	40	DCAB	
CC(C)[C@H](CNS(=O)(=O)N(C)C(C)C)N1CCN(C)CC1	71850369	XYEJNIZVNHMOTN-AWEZNQCLSA-N	320.503	0.433	0	40	DCAB	
CCc1nnc2n1CCN(C(=O)[C@H]1CC(=O)N(C(C)C)C1)C2	71864846	JNUCILURMYWJIE-NSHDSACASA-N	305.382	0.440	0	40	DCAB	
CC(C)Cc1nc(C(=O)N2CC[C@@]3(C2)NC(=O)NC3=O)cs1	72290756	BPOFQNSSJPPRKF-AWEZNQCLSA-N	322.390	0.766	0	40	DCAB	
CC(C)NC(=O)Nc1ccc([C@H]2OCC(=O)N[C@@H]2CO)cc1	72321061	YDXVMMLDGQRXNS-TZMCWYRMSA-N	307.350	0.765	0	40	DCAB	biogenic,in-vitro
Cn1cccc(NC(=O)[C@H]2CCCN(C(=O)C3CC3)C2)c1=O	74019948	NRHOMDZNXRHDGO-LBPRGKRZSA-N	303.362	0.972	0	40	DCAB	
COC(=O)[C@H](CCC(=O)N(C)OC)NC(=O)OC(C)(C)C	83291143	FVFINGTWVXTYFS-VIFPVBQESA-N	304.343	0.853	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)NCc1ccoc1	89486710	YIEXZPYUHBCTAB-LBPRGKRZSA-N	315.395	0.893	0	40	DCAB	
CN1CC[C@@H](C(=O)NC2(C(=O)O)Cc3ccccc3C2)CC1=O	95424506	CWBOGGIGNHXJHZ-LLVKDONJSA-N	316.357	0.593	0	40	DCAB	
COCCO[C@@H]1CCN([C@H]2CCOC2)[C@H]1Cc1cnn(C)c1	96200237	SHHRFJPECMNSBP-HRCADAONSA-N	309.410	0.857	0	40	DCAB	
Cc1cc(=O)n2nc(CC(=O)Nc3ncc(C)s3)nc2[nH]1	96298672	CAUXSCNYQWDCHS-UHFFFAOYSA-N	304.335	0.672	0	40	DCAB	
Cc1cccc(CN2CC3(C2)CN(C)[C@@H](C(=O)N(C)C)CO3)n1	247977460	ISJKZIHPQRCJRO-OAHLLOKOSA-N	318.421	0.363	0	40	DCAB	
CC(=O)NC1CCN(C(=O)c2cc(C)nc3ccnn23)CC1	257205316	AYMPGTSKJMZYTO-UHFFFAOYSA-N	301.350	0.778	0	40	DCAB	
Cc1cn[nH]c1C[C@@H]1CCCN(C(=O)CN2C(=O)CNC2=O)C1	257221508	DPJFHMXHDUWTMO-NSHDSACASA-N	319.365	0.051	0	40	DCAB	
Cn1cc(C(=O)N2CCC[C@H]2c2ccc(O)nn2)ccc1=O	530075332	HKHIIWBQTLCFFQ-LBPRGKRZSA-N	300.318	0.858	0	40	DCAB	
COCC(=O)N1CC2(CC[C@H](CNC(=O)CC3CC3)CO2)C1	575406904	XPJMGBGLQLTDSI-CYBMUJFWSA-N	310.394	0.557	0	40	DCAB	
CO[C@@H]1COC[C@@H](CNC(=O)CCc2c(C)noc2C)[C@@H]1O	585287249	VOQPKTWOCYQIPR-KYOSRNDESA-N	312.366	0.363	0	40	DCAB	
CN(C(=O)c1cnc(-c2ccccc2)[nH]1)[C@@H]1COC[C@@H](O)[C@H]1O	585287387	ZSMLZADUAIVDNG-MCIONIFRSA-N	317.345	0.269	0	40	DCAB	
O=C(O)[C@H]1Cc2cc3c(cc2NC1=O)NC(=O)[C@@H](C(=O)O)C3	3844928	TXWWSDYSYZWQMX-YUMQZZPRSA-N	304.258	0.077	0	40	DCAB	biogenic
Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1Cc1cccnc1	4248599	IHHCFFHZPCNARV-UHFFFAOYSA-N	324.344	0.438	0	40	DCAB	
CCN1CCN(CC(=O)Nc2cc(C)cc(C)c2)C(=O)C1=O	4326268	MWHBPDIXUQQZEP-UHFFFAOYSA-N	303.362	0.933	0	40	DCAB	
CCOc1ccc(OCCC(=O)O[C@@H](C)C(=O)NC(N)=O)cc1	7780385	BSTIJTNSSVHHLZ-JTQLQIEISA-N	324.333	0.981	0	40	DCAB	
CCCn1c(=O)[nH]c(O)c([C@@H]2OC(=O)c3ccccc32)c1=O	8972322	JIABVBXGCMGDEG-LLVKDONJSA-N	302.286	0.912	0	40	DCAB	
O=C(Cc1n[nH]c(=O)c2ccccc12)NCCCn1ccnc1	9060040	IREVTRNOPYQCGF-UHFFFAOYSA-N	311.345	0.869	0	40	DCAB	
C[C@@H]1CCCN(C(=O)COC(=O)CNC(=O)c2ccco2)C1	9514662	CGKGHEILNTXVCF-LLVKDONJSA-N	308.334	0.811	0	40	DCAB	
CN(CCC(=O)NC(N)=O)Cc1cnn(-c2ccccc2)c1	11459940	BOFJOSCAYJAUFY-UHFFFAOYSA-N	301.350	0.889	0	40	DCAB	
Cc1n[nH]c(SCC(=O)N2CCN(c3ncccn3)CC2)n1	11706800	IVPMZVAZJXFNFF-UHFFFAOYSA-N	319.394	0.344	0	40	DCAB	
C[C@H](OC(=O)CCC(=O)N1CCC(c2ccccc2)=N1)C(N)=O	12972706	BWLBLKONDRPUHY-NSHDSACASA-N	317.345	0.820	0	40	DCAB	
O=C(NCCN1CCOCC1)c1c(O)c2c([nH]c1=O)CCCC2	20101629	FWXNMUMTWXDEEK-UHFFFAOYSA-N	321.377	0.021	0	40	DCAB	
CSc1nc2n(n1)[C@@H](c1ccnn1C)C(C(N)=O)=C(C)N2	20607940	NYUJNHAHLRKLHK-VIFPVBQESA-N	305.367	0.508	0	40	DCAB	
COCCNC(=O)Cc1c(C)nc2nc(SC)nn2c1C	27337360	HLFOFTFRLIHGCR-UHFFFAOYSA-N	309.395	0.768	0	40	DCAB	
NC(=O)C1CCN(CCN2C(=O)c3ccccc3C2=O)CC1	32668139	NRZHLRXKPGPTQI-UHFFFAOYSA-N	301.346	0.480	0	40	DCAB	
C[C@@H](Cn1cccn1)NC(=O)c1cnc2n(c1=O)CCS2	42501028	WHXPGNAZFQZCHY-VIFPVBQESA-N	305.363	0.364	0	40	DCAB	
NC(=O)N1CCC(C(=O)NC[C@@H]2Cc3ccccc3O2)CC1	42726463	OREAHIGLGRCGFZ-ZDUSSCGKSA-N	303.362	0.897	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H](C(=O)NCCCn2cccn2)C1	44911102	KRKXQTQPOKPBFV-GFCCVEGCSA-N	314.411	0.061	0	40	DCAB	
CC(C)N(CCCNC(=O)N1CCOC[C@H]1C)S(C)(=O)=O	44971456	WLHKJFCPKXZIRL-GFCCVEGCSA-N	321.443	0.477	0	40	DCAB	
O=C(NCCCN1C(=O)NC2(CCCC2)C1=O)[C@H]1CCOC1	69325000	AEDAIEQLIZQRJY-NSHDSACASA-N	309.366	0.394	0	40	DCAB	
Cc1nn(C)c(N(C)C)c1CNC[C@@H]1CCS(=O)(=O)C1	69329496	QMDIJUMZMLTTPT-NSHDSACASA-N	300.428	0.319	0	40	DCAB	
Cc1cc(C)n(C[C@@H]2CCCCN2CC(=O)N2CCNC2=O)n1	69897953	HGNWVPSYWNOJMS-AWEZNQCLSA-N	319.409	0.906	0	40	DCAB	
Cc1csc(N2CCN(CCN3C(=O)CNC3=O)C[C@@H]2C)n1	69951239	XOYWRJPDQMLPLQ-NSHDSACASA-N	323.422	0.514	0	40	DCAB	
COC(=O)Cn1c(=O)nc2n1C(=O)N(c1cccc(Cl)c1)C2	71283304	GNIAGNSGPNUADW-UHFFFAOYSA-N	322.708	0.860	0	40	DCAB	
O=C([C@H]1CCOC1)N1CCN(C[C@H](O)c2ccccc2)CC1	71863749	PFMXSWIWTNDTAB-HOTGVXAUSA-N	304.390	0.901	0	40	DCAB	
CN(C)C(=O)CNC(=O)[C@@H]1CSCN1C(=O)CC(C)(C)C	71880135	GMSGCBOWJAZHNR-JTQLQIEISA-N	315.439	0.529	0	40	DCAB	
CC(=O)N1CCC[C@@H]1[C@H]1CCCN1CC(=O)N1CCOCC1	71880507	NKYWBHUHENTBKI-HUUCEWRRSA-N	309.410	0.321	0	40	DCAB	
CN1C(=O)CO[C@@H](C(=O)NCCO)[C@H]1c1ccc(Cl)cc1	72241296	SVTPADNBVXSQMP-CHWSQXEVSA-N	312.753	0.347	0	40	DCAB	
Cc1cc(C)n(-c2cncc(N3CCC[C@H](C(N)=O)C3)n2)n1	72283096	WGXNDIPCIBRUTE-LBPRGKRZSA-N	300.366	0.981	0	40	DCAB	
COc1ccc(C(=O)NC[C@](C)(O)CN2CCOCC2)c(O)c1	72311732	NRYADVQNWMLLOH-INIZCTEOSA-N	324.377	0.214	0	40	DCAB	
CNC(=O)[C@@H]1CN(c2ncccn2)CCN1Cc1ccccc1	72365978	VWIAUCZGTLAKLL-HNNXBMFYSA-N	311.389	0.913	0	40	DCAB	
Cc1ccc(C(=O)NCc2ccc(-n3cncn3)nc2)c(=O)[nH]1	75120010	CSBWXUAYCQHXHI-UHFFFAOYSA-N	310.317	0.589	0	40	DCAB	
C[C@@H](NC(=O)c1n[nH]c2ccccc12)C(=O)N[C@@H]1CCOC1	83967091	DPJPLGBZCWXPTO-NXEZZACHSA-N	302.334	0.586	0	40	DCAB	
CCc1nc(CN2CCC(N3CCC[C@@H]3C(N)=O)CC2)no1	89290013	JSFJQVMVZMBNGN-GFCCVEGCSA-N	307.398	0.546	0	40	DCAB	
CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)[C@@H]1COCCN1C	95456793	SZMJICWOZVGPDO-JTQLQIEISA-N	322.390	0.274	0	40	DCAB	
O=C(CCNc1ncccn1)Nc1nc([C@H]2CCCO2)n[nH]1	95478127	YWXJAODYWWCRBX-SECBINFHSA-N	303.326	0.887	0	40	DCAB	
CN1CC(=O)N(c2cccc(F)c2)C[C@]12CCN(CCO)C2	96237885	WRQRPOOFDYAMEP-MRXNPFEDSA-N	307.369	0.541	0	40	DCAB	
CCn1cc(C(=O)N2CC[C@H](O)[C@@H](NC(C)=O)CC2)c(C)n1	257208696	BNGSZNKAHPJYRK-KBPBESRZSA-N	308.382	0.313	0	40	DCAB	
C[C@]1(C(N)=O)CN(Cc2ccccc2OCC(=O)O)CCO1	257240372	HTDDGYPKZVRVPJ-OAHLLOKOSA-N	308.334	0.226	0	40	DCAB	
CC(=O)N1CCC(O)(CN2CCC[C@@H]2c2cnccn2)CC1	257331134	XROATIHLVLKGSO-OAHLLOKOSA-N	304.394	0.987	0	40	DCAB	
CS(=O)(=O)[C@H]1CCN(C(=O)NC[C@H]2CCN(C3CC3)C2)C1	332700926	BNTIGZXKJLKHBW-YPMHNXCESA-N	315.439	0.299	0	40	DCAB	
O=C(NCCn1nc2c(cc1=O)CCC2)NC[C@@H]1CCCO1	575609321	VUMXPXLAHPDPIO-LBPRGKRZSA-N	306.366	0.210	0	40	DCAB	
COCCN1CC[C@@H]2CN(C(=O)c3ccnc(F)c3)C[C@H]2C1=O	585107862	WJHMEWKUSFZRFJ-CHWSQXEVSA-N	321.352	0.788	0	40	DCAB	
Cn1cc(CN2CCC[C@@H]3[C@H]2CCCCN3CC(N)=O)cn1	643913434	XIHCPKWXPGFHJN-HUUCEWRRSA-N	305.426	0.724	0	40	DCAB	
CN1CCO[C@@H]2CN(C(=O)c3cccn(C)c3=O)CC[C@@H]2C1	1565550117	PYQPQFKGLHHHJD-TZMCWYRMSA-N	305.378	0.178	0	40	DCAB	
CN(C)CCN1CCO[C@@H]2CCN(C(=O)c3cc[nH]c3)CC[C@@H]21	1565551253	LCJXMXAFIPLWAP-JKSUJKDBSA-N	320.437	0.882	0	40	DCAB	
COCc1cnc2n1CCN(C(=O)c1cccc(=O)n1C)[C@@H]2C	1614940002	AMVOYCQQBKDGEZ-LLVKDONJSA-N	316.361	0.945	0	40	DCAB	
OCCc1cc([C@H]2CN(c3ncnc4[nH]cnc34)CCO2)n[nH]1	2037843541	FHMLYLZJXPSECM-LLVKDONJSA-N	315.337	0.189	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@]12CCN(C1CCOCC1)C[C@@H]2O	2037849903	ILUVGPRSZPWVNZ-KBPBESRZSA-N	318.439	0.026	0	40	DCAB	
Cc1nccc(C(=O)N2CCO[C@@]3(CCCCN(C)C3=O)C2)n1	2037978455	XGYNKFMJLYAHRN-INIZCTEOSA-N	318.377	0.639	0	40	DCAB	
Cc1cnccc1C(=O)N1CC[C@H]2COCC(=O)N(C)[C@H]2C1	2037984649	IIUDGHVGHGBWBN-JSGCOSHPSA-N	303.362	0.709	0	40	DCAB	
C=CC(=O)N1CCC(C(=O)NCCOC)(n2cccn2)CC1	2055771596	KSQKRZYOLWSNKU-UHFFFAOYSA-N	306.366	0.149	0	40	DCAB	
CC(C)CN(CC(N)=O)S(=O)(=O)c1ccc(C(=O)O)cc1	37502203	LQYHOUPQVYHVAA-UHFFFAOYSA-N	314.363	0.517	0	40	DCAB	
CS(=O)(=O)CC[C@H]1NC(=O)N(Cc2ccccc2F)C1=O	8507000	UVVTZCZBSIWZNR-LLVKDONJSA-N	314.338	0.681	0	40	DCAB	
CN(C(=O)COC(=O)c1ccsc1)[C@H]1CCS(=O)(=O)C1	25118408	JOOCPAFPASEBKV-JTQLQIEISA-N	317.388	0.550	0	40	DCAB	
CCN1CCN([C@H]2CCN(C(=O)CCN3CCCC3=O)C2)CC1	106806964	OHHSJUKRNSYAEF-HNNXBMFYSA-N	322.453	0.237	0	40	DCAB	
CCN(CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)C1CCCCC1	27284862	XFCKGKFXWMHDLJ-UHFFFAOYSA-N	322.409	0.504	0	40	DCAB	
COCCCNC(=O)CN(C)c1nnnn1-c1ccccc1	10044639	LLUFAWNWGLNAIV-UHFFFAOYSA-N	304.354	0.251	0	40	DCAB	
CNC(=O)CN(C)[C@@H]1CC(=O)N(Cc2ccc(Cl)cc2)C1=O	102815179	ZJYJDVWOPLSQFJ-GFCCVEGCSA-N	323.780	0.645	0	40	DCAB	
CCOc1ccc(N2C(=O)C[C@H](N[C@H](C)C(=O)OC)C2=O)cc1	100748149	QVJPQDCDNXREIF-MFKMUULPSA-N	320.345	0.868	0	40	DCAB	biogenic
O=C(N[C@H]1CCS(=O)(=O)C1)N1CCN(c2ccccc2)CC1	44891056	PCXKUGJQYGOLRX-ZDUSSCGKSA-N	323.418	0.705	0	40	DCAB	
CN1CC[C@@H](NC(=O)CSCC(=O)c2ccccc2)C1=O	72291769	WTRICGGXVJWFAY-GFCCVEGCSA-N	306.387	0.949	0	40	DCAB	
C[C@@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1cccc(C(N)=O)c1	72282373	CXARFAHOHLXJRA-DGCLKSJQSA-N	323.418	0.643	0	40	DCAB	
CC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)OCC(N)=O)cc1	24977940	ZQTQJPGNLJRESL-SECBINFHSA-N	314.363	0.406	0	40	DCAB	
Cc1cc(C(=O)O)cc(S(=O)(=O)N2CCNC(=O)C2)c1C	13088479	QCLADMGFKMACEN-UHFFFAOYSA-N	312.347	0.122	0	40	DCAB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnn[nH]2)cc1	6173300	PAUGBWZIUMBHRR-UHFFFAOYSA-N	324.366	0.483	0	40	DCAB	
O=C1CN(S(=O)(=O)c2ccccc2Br)CCN1	6314188	HBRGMSUFIXEOAB-UHFFFAOYSA-N	319.180	0.570	0	40	DCAB	
COC(=O)c1ccc(OC)c(CSc2nnc(O)[nH]c2=O)c1	71405395	XYMODKPJLPCATR-UHFFFAOYSA-N	323.330	0.958	0	40	DCAB	
CCOCCC(=O)NCc1ccccc1S(=O)(=O)N(C)C	65609016	DFXKKIYIXTXZOM-UHFFFAOYSA-N	314.407	0.980	0	40	DCAB	
CN1C(=O)/C(=C2/C[C@H](c3ccccc3)NN2)C(=O)NC1=S	9419071	SUXKRMPRSONCFK-ZAGORRGESA-N	302.359	0.353	0	40	DCAB	
CC(C)OCCS(=O)(=O)N1CCN(CC(F)F)CC1	84621908	DEIUMWCIGFOQTA-UHFFFAOYSA-N	300.371	0.624	0	40	DCAB	
C[C@H](NCC(=O)N[C@@H]1CCCCNC1=O)[C@@H](C)n1cccn1	69926533	PRIMPMOUSGXAIZ-YNEHKIRRSA-N	307.398	0.207	0	40	DCAB	
O[C@H]1C[C@@H]2CN(C3CCN(c4ncccn4)CC3)C[C@@H]2C[C@H]1O	72151722	JHVCZJAWVSGYFA-UPUJQMMVSA-N	318.421	0.509	0	40	DCAB	
C[C@@H](Sc1nc(N)nc(N)n1)C(=O)NCCc1cccs1	9835359	QFDVFBAOOFERHQ-SSDOTTSWSA-N	324.435	0.937	0	40	DCAB	
CCc1nc(CN(C)C(=O)CC[C@@H]2NC(=O)NC2=O)cs1	97931184	YSUMWZBOXTXCSJ-VIFPVBQESA-N	310.379	0.652	0	40	DCAB	
Cc1cc(S(=O)(=O)N[C@H](C(=O)O)[C@@H]2CCOC2)ccc1F	547876899	FWIADINMYFZUOA-SKDRFNHKSA-N	317.338	0.902	0	40	DCAB	
CN1C(=O)CO[C@H](C(=O)N2CCOCC2)[C@H]1c1ccccc1	72237925	LPXNOBPHHLOIIU-CABCVRRESA-N	304.346	0.444	0	40	DCAB	
CCn1ncnc1CNS(=O)(=O)c1c(C)nn(CC)c1C	331112444	JFUXPIJKSJXPEW-UHFFFAOYSA-N	312.399	0.610	0	40	DCAB	
COC[C@H]1CN(C(=O)c2cccc(C)n2)Cc2nnn(C)c21	96060631	IQXPXDWKEFJRRW-LLVKDONJSA-N	301.350	0.905	0	40	DCAB	
CS(=O)(=O)NCc1cn2c(n1)CN(Cc1cccnc1)CC2	96197403	GQTWOPWBXGIIFK-UHFFFAOYSA-N	321.406	0.343	0	40	DCAB	
CN(C)CC(=O)N1CC[C@@]2(C[C@@H](N(C)c3ncccn3)CO2)C1	96072877	ZTNGFWUELNRGJV-CZUORRHYSA-N	319.409	0.234	0	40	DCAB	
COCCN1CCN(C(=O)N2CCOCC2)Cc2cccnc21	96198874	UTPCJXRRTSKWQN-UHFFFAOYSA-N	320.393	0.802	0	40	DCAB	
CCN1CCN(C[C@@H](C)CNC(=O)N2CCOC[C@@H]2C)CC1	96444048	HDDHGXNHLLGRDY-GJZGRUSLSA-N	312.458	0.690	0	40	DCAB	
O=C(NC1CCC1)[C@@H]1C[C@]12CCN(C(=O)c1ccnnc1)C2	96075905	AMDRIKCRCPFIQB-BBRMVZONSA-N	300.362	0.998	0	40	DCAB	
O=C(NC1CC1)[C@H]1CN(C(=O)c2cnccn2)Cc2ccnn21	585094661	SHJJQKAIEQRITC-CYBMUJFWSA-N	312.333	0.149	0	40	DCAB	
CCCNC(=O)CN1CCN(c2cnnc(O)c2Cl)CC1	44874392	REQZMHCMIHNYQB-UHFFFAOYSA-N	313.789	0.484	0	40	DCAB	
NC(=O)CN1CCC(NC(=O)CCc2ccccc2F)CC1	45891149	VGASULFKNUDPSM-UHFFFAOYSA-N	307.369	0.824	0	40	DCAB	
Cn1cccc(C(=O)NCC2(O)CSCCSC2)c1=O	1888947272	UGYIUBQIWKUORL-UHFFFAOYSA-N	314.432	0.326	0	40	DCAB	
COCCc1nsc(N2CCN(c3cnsn3)CC2)n1	1889091929	YJDPKCHCJCXFIQ-UHFFFAOYSA-N	312.424	0.905	0	40	DCAB	
COC(=O)c1cc(C(=O)OC)c(C(=O)OC)nc1C(=O)OC	245179	FRNKWNJKUPKZOW-UHFFFAOYSA-N	311.246	0.228	0	40	DCAB	
O=C(NC1CC1)[C@@H]1CN(CC(=O)N2CCCCCC2)CCO1	2298052386	HLFLUFCKRJGJJC-AWEZNQCLSA-N	309.410	0.368	0	40	DCAB	
O=c1[nH]c(SCc2ccccn2)nc2c1cnn2CCO	7418103	NXLJLDOYQJORNE-UHFFFAOYSA-N	303.347	0.799	0	40	DCAB	
CNC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	40476263	URXOBELJLMFUJL-UHFFFAOYSA-N	317.798	0.986	0	40	DCAB	
CNC(=O)NC(=O)CCn1c(S(C)(=O)=O)nc2ccccc21	31766222	LDPYOQIHRIIDCE-UHFFFAOYSA-N	324.362	0.286	0	40	DCAB	
CN(C)c1nc(N)nc(COc2ccc(S(C)(=O)=O)cc2)n1	40500952	MNPNTOAJJJAKDL-UHFFFAOYSA-N	323.378	0.502	0	40	DCAB	
CC(C)N(C)S(=O)(=O)N1CCN(Cc2ccccn2)CC1	40528073	CTTYOVNNONTMGQ-UHFFFAOYSA-N	312.439	0.784	0	40	DCAB	
CC(C)CN1CCN(CCCN2C(=O)NC(C)(C)C2=O)CC1	51993354	DEQVNLDUMPNNRQ-UHFFFAOYSA-N	310.442	0.981	0	40	DCAB	
COc1ccc(S(=O)(=O)NC[C@@H]2CCS(=O)(=O)C2)cc1	32771412	KMMBJCGKRLBHPM-JTQLQIEISA-N	319.404	0.408	0	40	DCAB	
O=C(C[C@@H](NC[C@@H]1CCCO1)C(=O)O)Nc1ccc(O)cc1	202822	XRBXDCNTCKGLNP-QWHCGFSZSA-N	308.334	0.943	0	40	DCAB	
Cc1cc(C(=O)N2CCC[C@@H](c3cc(C(N)=O)[nH]n3)C2)no1	78901288	LECIPDUAYYNMQK-SECBINFHSA-N	303.322	0.825	0	40	DCAB	
C[C@H]1CN(C(=O)[C@@H]2CCCO2)[C@@H](C)CN1C(=O)[C@@H]1CCCO1	6253758	NCRJFOUCNRHDNJ-XUXIUFHCSA-N	310.394	0.792	0	40	DCAB	
COc1ccccc1CCC(=O)OCc1nc(N)nc(N)n1	7184359	NWQBZSOQWFTOLQ-UHFFFAOYSA-N	303.322	0.721	0	40	DCAB	
COCCCNC(=O)c1ccc(CN2C(=O)CNC2=O)cc1	25376870	VLVXQTJZDQVMJV-UHFFFAOYSA-N	305.334	0.505	0	40	DCAB	
CN(C)[C@H](CNS(=O)(=O)N1CCOCC1)c1ccco1	44896168	UCVIHAICZIWVIH-LLVKDONJSA-N	303.384	0.049	0	40	DCAB	
C[C@@H](C(=O)NCc1ccc(N2CCCC2)nc1)S(C)(=O)=O	44936827	QPCXRRWIGAVGBJ-NSHDSACASA-N	311.407	0.731	0	40	DCAB	
COc1c(/C=C2\NC(=S)NC2=O)cccc1OCC(=O)O	36245378	IAOCJEATEQVXBA-YVMONPNESA-N	308.315	0.504	0	40	DCAB	
C[C@H](C(=O)Nc1ccc(F)c(F)c1F)N1CCNC(=O)C1	3350476	SNYUKMMZCQSXHR-SSDOTTSWSA-N	301.268	0.863	0	40	DCAB	
CNC(=O)[C@H]1CCCN1c1ccc2nnc(C(F)(F)F)n2n1	48363894	CLWRTDRBRZFUPD-SSDOTTSWSA-N	314.271	0.858	0	40	DCAB	
O=C(O)CCCCCNC(=O)Cn1nnc2ccccc2c1=O	2433376	GIBHMWSWXUUBLD-UHFFFAOYSA-N	318.333	0.553	0	40	DCAB	
O=C(NC1CCN(c2ncccn2)CC1)N1CCC(CO)CC1	45710445	DXJUJEBFGVLTBD-UHFFFAOYSA-N	319.409	0.859	0	40	DCAB	
Cc1nn(C)c(C)c1CC(=O)N1CCN(c2cnccn2)CC1	11546126	ZFTJNVRFFRGBCP-UHFFFAOYSA-N	314.393	0.718	0	40	DCAB	
C[C@]1(NC(=O)CN2CCc3ccccc3C2)CCS(=O)(=O)C1	37213051	IGTYPUHIJLPSNB-INIZCTEOSA-N	322.430	0.738	0	40	DCAB	
COc1ccc(Cc2nnc(NCCO)[nH]c2=O)cc1OC	13113950	PARMKERRNYZWEM-UHFFFAOYSA-N	306.322	0.177	0	40	DCAB	
C[C@H](OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(N)=O	5428186	VKKLRDVNTWOUBS-LURJTMIESA-N	307.274	0.714	0	40	DCAB	
CNC(=O)CSc1nc2ccccc2c(=O)n1CCOC	6637267	GKZUEPMEVZWJBG-UHFFFAOYSA-N	307.375	0.881	0	40	DCAB	
CC(=O)c1cccc(S(=O)(=O)NNc2nc(C)cc(=O)[nH]2)c1	15587719	RNDUBHVTTOWIFX-UHFFFAOYSA-N	322.346	0.586	0	40	DCAB	
O=C(Cn1nc2ccccn2c1=O)N1CCN2CCCC[C@@H]2C1	71839840	BDDBCKUCCXYGBM-CYBMUJFWSA-N	315.377	0.193	0	40	DCAB	
CCN(CC(=O)NC)C(=O)[C@@H]1COc2cc(OC)ccc2C1	69600676	BLDBOVIUSFHDFO-LBPRGKRZSA-N	306.362	0.841	0	40	DCAB	
CCCNC(=O)COc1ccc(N(C)S(C)(=O)=O)cc1	22230375	XFBDCZZZKLQDNJ-UHFFFAOYSA-N	300.380	0.987	0	40	DCAB	
CC(=O)N1CCN(C(=O)C2(c3ccccc3)CCNCC2)CC1	95954962	UYIOYQBHVPSDBK-UHFFFAOYSA-N	315.417	0.999	0	40	DCAB	
CCN(CC)C[C@@H]1CN(S(=O)(=O)N(C)C)Cc2cncn21	306141161	VMVYLXTVFQJPQX-CYBMUJFWSA-N	315.443	0.388	0	40	DCAB	
O=C(Cc1noc(CCn2cncn2)n1)NC1CCCCC1	78773434	JPIKDSIDZQVTNO-UHFFFAOYSA-N	304.354	0.895	0	40	DCAB	
CS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(CO)C(=O)O	218384578	SCFNXIJUTVXRIW-JBLDHEPKSA-N	304.751	0.914	0	40	DCAB	
COC(=O)[C@@H](C)NC(=O)Cc1nn(C)c(=O)c2ccccc12	71286428	BYVHLDAOSFWMSO-SECBINFHSA-N	303.318	0.154	0	40	DCAB	
Cc1cc(C)n(-c2cncc(N3CCS(=O)(=O)CC3)n2)n1	84927215	FEEXDNCNLTWGSO-UHFFFAOYSA-N	307.379	0.514	0	40	DCAB	
CCN1C[C@@H]2C[C@@H](O)CN2C2(C1)CN(C(=O)c1cccnc1)C2	514289766	OKNTVMBNAYFQMX-LSDHHAIUSA-N	316.405	0.047	0	40	DCAB	biogenic,in-vitro
Cc1nnn2c1COC[C@H](CNC(=O)Cc1ccccn1)C2	96199328	ZSXGPPITDFMSSK-GFCCVEGCSA-N	301.350	0.487	0	40	DCAB	
CCCn1cc(CN2CC[C@@H](S(=O)(=O)NCC)C2)cn1	97235464	IZEUDPCSVUVESZ-CYBMUJFWSA-N	300.428	0.807	0	40	DCAB	
COc1cc(N2Cc3ccnn3[C@@H](CC(=O)N(C)C)C2)ncn1	248030398	SWVJPCQTCKQUHJ-LBPRGKRZSA-N	316.365	0.721	0	40	DCAB	
O=C(c1ccnnc1)N1CCOC[C@@H](Cc2cc(O)ncn2)C1	257227585	FPZRHTPZGTWOTF-NSHDSACASA-N	315.333	0.304	0	40	DCAB	
CC(C)(C)c1cc(C(=O)N2C[C@@H](O)[C@H](N3CCOCC3)C2)[nH]n1	257270039	MSNQVLYBVPMZHE-CHWSQXEVSA-N	322.409	0.225	0	40	DCAB	
CCOC(=O)Nc1cccc(N[C@@H]2CS(=O)(=O)C[C@@H]2O)c1	256029622	AXPJOAAHBUXTSC-NEPJUHHUSA-N	314.363	0.825	0	40	DCAB	
CCC[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)OC	390833865	OESPBUWOXCBLJQ-NSHDSACASA-N	314.363	0.406	0	40	DCAB	
CN1CCO[C@H]2CN(C(=O)c3cn(C)nc3C(F)(F)F)C[C@H]21	152614409	SHXCZRJKVZTOMD-ZJUUUORDSA-N	318.299	0.594	0	40	DCAB	
Cn1cnc2c1C[C@H](CNc1ncccn1)N(S(C)(=O)=O)C2	585094856	QEYIJOVWXYZLNS-SNVBAGLBSA-N	322.394	0.009	0	40	DCAB	
CNC(=O)CC[C@]1(OC)CCCN(C(=O)c2nonc2C)C1	585276678	HDBRTAGVSVWPLW-CQSZACIVSA-N	310.354	0.525	0	40	DCAB	
Cc1cccc([C@@H]2C[C@H]2C(=O)N2CC[C@]3(C2)NC(=O)NC3=O)c1	72290689	HPGAQBSVIYYDTN-OGHNNQOOSA-N	313.357	0.909	0	40	DCAB	
O=C(O)[C@@H]1O[C@H](Oc2cccc3ccccc23)[C@H](O)[C@H](O)[C@@H]1O	5260582	KEQWBZWOGRCILF-SGPHBRAGSA-N	320.297	0.111	0	40	DCAB	
C[C@H](C(=O)O)N1C(=O)COc2ccc(C(=O)CCC(=O)O)cc21	19775950	BNIFCETXCGXWNQ-MRVPVSSYSA-N	321.285	0.933	0	40	DCAB	
COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1NC(=O)CCCNC(=O)C1CC1	101178334	IOSZRFQGKISJTD-JURCDPSOSA-N	322.405	0.997	0	40	DCAB	
C[C@H]1CN(C(=O)C[C@H]2CSc3nccc(=O)n32)C[C@@H](C)O1	14030941	CEHKDKGCFYOZBU-AXFHLTTASA-N	309.391	0.916	0	40	DCAB	
CN([C@H]1CCN(c2ncnc(C3CC3)c2F)C1)S(C)(=O)=O	1888844302	SPHNKNPUXVGTAD-JTQLQIEISA-N	314.386	0.963	0	40	DCAB	
O=C(N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1O)c1cn[nH]c1	2037829315	ODAIQTUREBSHOZ-MQYQWHSLSA-N	321.308	0.220	0	40	DCAB	
Cn1nc(N2CCN(c3cc(C4CC4)ncn3)CC2)ccc1=O	2086861269	VVKZFEIUWKLMOH-UHFFFAOYSA-N	312.377	0.774	0	40	DCAB	
COC(=O)[C@H](C)Sc1c(C)cnc2c1c(=O)n(C)c(=O)n2C	10216491	SXFBYSPMUVSHRQ-QMMMGPOBSA-N	323.374	0.594	0	40	DCAB	
Cn1cccc1[C@@H](O)CNC(=O)C(=O)NCc1cccs1	75155143	KDWROBKNLYGTHS-LBPRGKRZSA-N	307.375	0.553	0	40	DCAB	
CN(Cc1ccco1)C(=O)Cn1nnn(-c2cccs2)c1=O	40479559	HJFYMXHELWQOSB-UHFFFAOYSA-N	319.346	0.742	0	40	DCAB	
CS(=O)(=O)NCCNC(=O)COCc1ccccc1Cl	51208376	USVLJEZNYZFIPG-UHFFFAOYSA-N	320.798	0.522	0	40	DCAB	
NC(=O)[C@@H]1CCN(c2ccc(S(=O)(=O)N3CCCC3)cn2)C1	52392493	WJVUPFQJCYPPIP-LLVKDONJSA-N	324.406	0.178	0	40	DCAB	
O=C(NCCS(=O)(=O)Cc1ccccc1)c1ccc[nH]c1=O	41656931	GIKJEYJSGCHDJC-UHFFFAOYSA-N	320.370	0.720	0	40	DCAB	
CNC(=S)NNc1nc(N2CCCC2)nc(N2CCCC2)n1	1101209	JMTPBWPOUDFTQO-UHFFFAOYSA-N	322.442	0.493	0	40	DCAB	
COc1ccc(CCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1	5117875	YKRDZHYKFDJCGH-UHFFFAOYSA-N	314.345	0.685	0	40	DCAB	
O=C1C[C@H](n2nnn(-c3ccc(O)cc3)c2=S)[C@H]2CO[C@@H]1O2	6659573	FIGBNIDZYHAHEP-MVWJERBFSA-N	320.330	0.759	0	40	DCAB	
CCCN(C(=O)CSc1ncn[nH]1)[C@H]1CCS(=O)(=O)C1	7778147	AMAWCLRXLPEJCP-VIFPVBQESA-N	318.424	0.323	0	40	DCAB	
COc1ccc(S(=O)(=O)Nc2ncc(C(=O)O)cn2)cc1	8701481	CCDHLKGIRFMZNV-UHFFFAOYSA-N	309.303	0.984	0	40	DCAB	
C[C@H](O)CN1CC2=C(C1=O)[C@H](c1cccc(F)c1)NC(=O)N2	8755405	OCLSWHCROQWDJA-SDBXPKJASA-N	305.309	0.657	0	40	DCAB	
COc1ccc(S(N)(=O)=O)cc1C(=O)NC1=NCCS1	9376818	ZVWSPWJTMCWZAV-UHFFFAOYSA-N	315.376	0.175	0	40	DCAB	
CC[C@H](C)NC(=O)CN1NS(=O)(=O)c2ccccc2C1=O	9690291	OXFWXQQSXSQBHW-VIFPVBQESA-N	311.363	0.250	0	40	DCAB	
COc1cc2ncn(CC3(O)CCNCC3)c(=O)c2cc1OC	12187000	AWURIKBKLLJBAZ-UHFFFAOYSA-N	319.361	0.528	0	40	DCAB	
COC(CN1CC2=C(C1=O)[C@H](c1ccccc1)NC(=O)N2)OC	12345428	FFGQZTZAFOJGTF-AWEZNQCLSA-N	317.345	0.756	0	40	DCAB	
COCCN1C(=O)C(=O)N(CC(=O)Nc2ccc(F)cc2)C1=O	14165612	GBGFCXOIXKGEQV-UHFFFAOYSA-N	323.280	0.201	0	40	DCAB	
CCOC(=O)C1CCN(C(=O)c2c(C(=O)O)cnn2C)CC1	20614493	ITVKAQMPJZJXMM-UHFFFAOYSA-N	309.322	0.534	0	40	DCAB	
O=c1c2ccc(F)cc2ncn1C[C@H](O)CN1CCOCC1	28690006	XDTQAWBMDAYGIA-GFCCVEGCSA-N	307.325	0.229	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)CCNC(=O)c2ccco2)C[C@@H](C)O1	29188894	AJYLMTQRJPDGDM-PHIMTYICSA-N	316.379	0.448	0	40	DCAB	
O=C(CNC(=O)[C@@H]1Cc2ccccc2CN1)NC[C@@H]1CCCO1	35485336	BLGNNNCFVIPVRR-GJZGRUSLSA-N	317.389	0.112	0	40	DCAB	
O=C(CNC(=O)[C@H]1Cc2ccccc2CN1)NC1CCCC1	36548439	BVCPVYIGHQGRRP-OAHLLOKOSA-N	301.390	0.876	0	40	DCAB	
CCCCn1nc(C(=O)OCC(=O)NCC(C)C)ccc1=O	39572034	WTVSBMBCSMROCS-UHFFFAOYSA-N	309.366	0.972	0	40	DCAB	
COCCNC(=O)C(=O)Nc1ccc(-c2nnc(C)o2)cc1	44889825	HBKPNGYSJVSMPA-UHFFFAOYSA-N	304.306	0.746	0	40	DCAB	
COc1ccc([C@H](C)NC(=O)CN(C)S(C)(=O)=O)cc1F	46041802	ZKGAHBDNUJGGIC-VIFPVBQESA-N	318.370	0.903	0	40	DCAB	
O=C(CNS(=O)(=O)c1cccs1)NC[C@@H]1CCCO1	46412543	NAONAKPIEMLDEJ-VIFPVBQESA-N	304.393	0.322	0	40	DCAB	
CN(C)c1ncccc1CNC(=O)N[C@H]1CCS(=O)(=O)C1	47594669	YDVPLEMHYLUCFF-NSHDSACASA-N	312.395	0.134	0	40	DCAB	
Cc1cc(C)n(C[C@H](C)CNC(=O)Cn2nc(O)ccc2=O)n1	48278014	UVLFSKXOPJMCKJ-SNVBAGLBSA-N	319.365	0.215	0	40	DCAB	
Cn1cc(CNC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)cn1	50061104	WNVMRUHAKRCNCL-UHFFFAOYSA-N	314.349	0.932	0	40	DCAB	
Oc1ccc(N2CCN(C[C@H](O)Cn3cccn3)CC2)cc1	51293691	NWEXLUDEIYMTMC-INIZCTEOSA-N	302.378	0.772	0	40	DCAB	
C[C@H](Cc1ccc(O)cc1)NC(=O)NCCN1CCOCC1	55083742	ZELMLWJGABSWEC-CYBMUJFWSA-N	307.394	0.955	0	40	DCAB	
COc1c[nH]c(CN2CCN(C(=O)c3ccco3)CC2)cc1=O	62715955	SDJWSUSULQINLF-UHFFFAOYSA-N	317.345	0.935	0	40	DCAB	
NC(=O)c1ccc(C(=O)NC[C@H]2CCS(=O)(=O)C2)s1	65552503	BZVIKKGYAFQVBA-SSDOTTSWSA-N	302.377	0.012	0	40	DCAB	
CCc1nc([C@H]2CCCN(C(=O)CN3CCCNC3=O)C2)no1	67940442	PFHSPVAGKSWKJM-NSHDSACASA-N	321.381	0.753	0	40	DCAB	
NC(=O)c1cccc(CN2CCO[C@H](Cn3cccn3)C2)c1	69561434	JKDGRSFQDOHYDJ-HNNXBMFYSA-N	300.362	0.883	0	40	DCAB	
CC(C)(C)[C@H](O)CN1CCN(CCCS(C)(=O)=O)CC1	69706256	XCDHFUSUTUSEDG-CYBMUJFWSA-N	306.472	0.446	0	40	DCAB	
CN1C[C@H](C(=O)NC(C)(C)CNC(=O)OC(C)(C)C)CC1=O	69809392	AGJQKQYFMWKQGQ-SNVBAGLBSA-N	313.398	0.884	0	40	DCAB	
CC(C)N(CC(F)(F)F)C(=O)CN1CCN(CCO)CC1	69928058	WSSBKUAPILDZQO-UHFFFAOYSA-N	311.348	0.396	0	40	DCAB	
O=C(NCCS(=O)(=O)N1CCSCC1)c1ccsc1	71884349	WXCYPBGSMOEEMT-UHFFFAOYSA-N	320.461	0.857	0	40	DCAB	
C[C@@H](C(=O)O)c1nn(CC(=O)N(C)C)c(=O)c2ccccc12	72209280	YLESWLZEXOFIGD-SECBINFHSA-N	303.318	0.673	0	40	DCAB	
CCN1N=C(C(=O)N[C@H]2CCc3nc(C)cn3C2)CCC1=O	72271428	IVTJFRKSJFMXDB-NSHDSACASA-N	303.366	0.621	0	40	DCAB	
Cc1nccc(N2CCO[C@@](C)(C(=O)N3CCOCC3)C2)n1	72379715	QRAMPRIEJFZJDN-OAHLLOKOSA-N	306.366	0.239	0	40	DCAB	
Cc1n[nH]cc1C(=O)N1CCC[C@@H]1c1[nH]ncc1S(C)(=O)=O	72388633	SQVOOOAYVLWUSJ-SNVBAGLBSA-N	323.378	0.822	0	40	DCAB	
CN1CC[C@H](NC(=O)c2cn(-c3ccccc3Cl)nn2)C1=O	75143185	BEEVCPSMMSKUEL-JTQLQIEISA-N	319.752	0.881	0	40	DCAB	
O=C(C[C@@H]1CCS(=O)(=O)C1)N1CCC[C@H](n2cncn2)C1	75583702	KCWZUVUKMMWIMS-RYUDHWBXSA-N	312.395	0.266	0	40	DCAB	
CN(CCCO)C1CCN(c2cncc(-n3cccn3)n2)CC1	89346043	WEUCGZJEUZDONB-UHFFFAOYSA-N	316.409	0.945	0	40	DCAB	
O=C(CN1CCN(c2ccncc2)CC1)NCc1cccnc1	95415788	NOLYMACDYMYESE-UHFFFAOYSA-N	311.389	0.915	0	40	DCAB	
CN(C)C(=O)OCCN1CCN(C(=O)c2ccc(O)cc2)CC1	96012982	KGXZFTBRASKPQI-UHFFFAOYSA-N	321.377	0.848	0	40	DCAB	
CS(=O)(=O)N1CC[C@@H](N2CCOCC2)[C@@H]1Cc1ccccc1	96200814	DFAXKZPOAVDUQA-CVEARBPZSA-N	324.446	0.964	0	40	DCAB	
O=C(O)CN1CCO[C@@H]2[C@H](CNC(=O)c3ccco3)CC[C@@H]21	96250360	QBHGASHMIFSZRP-COPLHBTASA-N	308.334	0.573	0	40	DCAB	
CN1CCN(C[C@H](O)CN(C)c2ncnc3[nH]ccc23)CC1	96405433	RYNWLHNQJYJLTO-GFCCVEGCSA-N	304.398	0.002	0	40	DCAB	
COC(=O)c1nnn(C[C@H](O)c2cccc(OC)c2)c1CO	98211153	GDNLBXBTLUIAIZ-LBPRGKRZSA-N	307.306	0.299	0	40	DCAB	
CCCCOCCNC(=O)CN1c2ccccc2C[C@H]1C(N)=O	101547366	SHJXKAGPPOTVDR-HNNXBMFYSA-N	319.405	0.836	0	40	DCAB	
Cc1cc(=O)n2c(n1)NC(N1CCOCC1)=N[C@H]2c1ccco1	104279846	QAVYULVCDBHXHM-CYBMUJFWSA-N	315.333	0.805	0	40	DCAB	
Cc1cc2[nH]c(=O)oc2cc1S(=O)(=O)N1CCN(C)CC1	227161598	SNDXTYMGHJGKFG-UHFFFAOYSA-N	311.363	0.366	0	40	DCAB	
O=C(Cn1nnc2ccccc21)N1C[C@@H](O)[C@H](N2CCCC2)C1	257312352	UNODCTAYUIXGGZ-HUUCEWRRSA-N	315.377	0.099	0	40	DCAB	
CNc1cc([C@H]2CCCN2C(=O)CN2C(=O)CNC2=O)ccn1	257319216	VRICLYVIAPIOEJ-LLVKDONJSA-N	317.349	0.339	0	40	DCAB	
C[C@H]1CCCCN1C(=O)CN1CCN(CCn2cncn2)CC1	328853359	JEMGTHZIOSVCCC-HNNXBMFYSA-N	320.441	0.297	0	40	DCAB	
CN1CCN(C(=O)CC2(Cn3cnnn3)CCCCC2)CC1	524733201	FEQZRYVQSPVOBV-UHFFFAOYSA-N	306.414	0.788	0	40	DCAB	
CN(C)c1ncnc2c1CCN(C(=O)[C@@H]1[C@H]3COC[C@H]31)CC2	1565551426	NFYZZMOIIFGXSX-IMRBUKKESA-N	302.378	0.362	0	40	DCAB	
CN(C)[C@H]1COC2(CCN(C(=O)Cn3ccccc3=O)CC2)C1	1614940893	ZJEMHCCQTLLFAS-CQSZACIVSA-N	319.405	0.560	0	40	DCAB	
COc1cc(N2CCN(C(=O)c3ccncc3)CC2=O)ccn1	1776007929	NCEJUTPQDLGJMP-UHFFFAOYSA-N	312.329	0.974	0	40	DCAB	
C[C@H](C(=O)N1C[C@H]2CN(c3ncccn3)C[C@@H]2C1)n1cccn1	1888843094	GEJAOCSFLMNLOF-RDBSUJKOSA-N	312.377	0.829	0	40	DCAB	
CCn1cnnc1CNC(=O)c1cccc(S(=O)(=O)NC)c1	47020564	UJUBLFTVPRWRMH-UHFFFAOYSA-N	323.378	0.136	0	40	DCAB	
CS(=O)(=O)c1ccc([C@H](O)CN2CCn3ccnc3C2)cc1	97201580	OCKKPENVVORTFA-CQSZACIVSA-N	321.402	0.836	0	40	DCAB	
CCN(CC)C[C@@H](O)CNC(=O)[C@@H]1COc2ccccc2O1	2679839	ZVAXTJMUCHBWPY-WFASDCNBSA-N	308.378	0.645	0	40	DCAB	
O=C(O)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)NCCn1cc(Cl)cn1	2771003	HFXHXQGIWDVJDK-RCWTZXSCSA-N	313.741	0.531	0	40	DCAB	
Cc1ccc([C@H](C)NC(=O)Cn2cnc3c(cnn3C)c2=O)o1	23307052	ADQOMUMFSZRMNL-JTQLQIEISA-N	315.333	0.909	0	40	DCAB	
C[C@H]1C[C@H]1C(=O)NCCS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1	106510868	YFALIFYLIJQUGZ-IRCOFANPSA-N	304.412	0.198	0	40	DCAB	
COc1ccc(NC(=O)Nc2c[nH]c(=O)[nH]c2=O)cc1OC	9607281	ZAARJHUWQLRJDW-UHFFFAOYSA-N	306.278	0.724	0	40	DCAB	
CCCCN(C[C@@H](O)Cn1cccn1)C[C@@H](O)Cn1cccn1	1900521	GRILMJRDQXJGMC-HZPDHXFCSA-N	321.425	0.604	0	40	DCAB	
CCOC(=O)CCNC(=O)CCS(=O)(=O)C1CCCC1	58216211	QKRTZJZNFYLVIH-UHFFFAOYSA-N	305.396	0.803	0	40	DCAB	
C[C@@H](CN1CCOCC1)NS(=O)(=O)N1CCC[C@@H](C)C1	46035660	QTOYWAZGNHJULI-OLZOCXBDSA-N	305.444	0.273	0	40	DCAB	
C[C@H](CNC(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N1CCCC1	65427606	YPTMYIIXMXQETA-VXGBXAGGSA-N	303.428	0.299	0	40	DCAB	
CN1CCO[C@@H](CNCc2ccc(-n3cncn3)c(F)c2)C1	65611160	LWGFWDQXUTVTDT-ZDUSSCGKSA-N	305.357	0.827	0	40	DCAB	
Cc1cccc(NC(=O)CN(C)CCC(=O)N2CCOCC2)n1	65605047	JHCZIHZBPANICA-UHFFFAOYSA-N	320.393	0.509	0	40	DCAB	
CNS(=O)(=O)CC(=O)N[C@@H](C)Cc1cccc(Cl)c1	83599325	QERFKCPAEGYJPL-VIFPVBQESA-N	304.799	0.936	0	40	DCAB	
C[C@H](OC(=O)CCc1nc2ccccc2c(=O)n1C)C(N)=O	7269128	KBMPVZVYDVRFHX-VIFPVBQESA-N	303.318	0.283	0	40	DCAB	
Cc1n[nH]c(=O)c(C(=O)NCc2nc(C(=O)O)cs2)c1C	90932561	NHUACHRDOAQXIE-UHFFFAOYSA-N	308.319	0.471	0	40	DCAB	
O=C(NCc1ccoc1)[C@H]1CC(=O)N(CCN2CCOCC2)C1	69142497	SKBWOUUACWBZBG-AWEZNQCLSA-N	321.377	0.077	0	40	DCAB	
O=C(/C=C/c1ccco1)N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCCC1	69667199	LVIZBKQVMYUBEC-IHDARNGBSA-N	324.402	0.670	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1cc(=O)[nH]c2ccccc12	17636433	RNJVLRSRZGTBIR-VIFPVBQESA-N	306.343	0.445	0	40	DCAB	
CC(C)c1nc(CN2CCCN(CCn3cncn3)CC2)no1	71871666	LXCQWZORXYSGHQ-UHFFFAOYSA-N	319.413	0.992	0	40	DCAB	
COCCN1CCN([C@H](C)C(=O)NCCc2ccccc2)CC1	69877574	KKRFQMABECPQFE-MRXNPFEDSA-N	319.449	0.998	0	40	DCAB	
Cc1cccc(C)c1N1C(=O)C[C@@H](NN2CCOCC2)C1=O	19168414	SPGLGAPHSSITFC-CYBMUJFWSA-N	303.362	0.772	0	40	DCAB	
O=C1NC[C@@H](C(=O)NC[C@H]2CCN(c3ccc(F)c(F)c3)C2)N1	89769720	UDEBEGXEHVLHES-RNCFNFMXSA-N	324.331	0.589	0	40	DCAB	
C[C@H](Cn1cccn1)NC(=O)N1CCC[C@H](c2nncn2C)C1	89904348	UTWSKGHKTOJRFQ-OLZOCXBDSA-N	317.397	0.989	0	40	DCAB	
O=C(Cc1ccc2c(c1)OCCO2)N1CCN(CCO)CC1	75568070	XBLUSCSVUTZZRB-UHFFFAOYSA-N	306.362	0.137	0	40	DCAB	
O=C(c1cnn(-c2ccccc2F)c1)N1CCN(CCO)CC1	75604870	YWUZEADTYBNDBS-UHFFFAOYSA-N	318.352	0.762	0	40	DCAB	
CC(C)(C)c1nnc(S[C@@H]2CCS(=O)(=O)C2)[nH]c1=O	217341298	LIGOHYCBWOUCKM-SSDOTTSWSA-N	303.409	0.742	0	40	DCAB	
CSC[C@H](C)C(=O)NCC(C)(C)N1CCS(=O)CC1	79310571	WBXAEXVNXDHOQU-NSHDSACASA-N	306.497	0.945	0	40	DCAB	
Cc1nc(C)c(C(=O)N2CCOC[C@H]2CN(C)CCO)s1	85470081	MIWRFRSVUKSPHY-GFCCVEGCSA-N	313.423	0.525	0	40	DCAB	
COc1cc(C)nc(N2CCN(C(=O)c3cnc[nH]3)CC2)n1	69779751	MPARCITWRDEUSK-UHFFFAOYSA-N	302.338	0.479	0	40	DCAB	
CCS(=O)(=O)N1CC[C@]2(CC(=O)N(c3cnn(C)c3)C2)C1	96239319	UIVFQNBIEYEXPY-ZDUSSCGKSA-N	312.395	0.199	0	40	DCAB	
COCC(=O)N1C[C@H](C(=O)NCC2CC2)C2(CCOCC2)C1	96052163	OKTALGYSUXUXKO-CYBMUJFWSA-N	310.394	0.414	0	40	DCAB	
O=S(=O)(C1CC1)N1C[C@@H]2CN(Cc3ccccn3)C[C@@H]2C1	96161648	CIILODIILWWCQB-BETUJISGSA-N	307.419	0.937	0	40	DCAB	
CCOCC(=O)N1CCCn2c(CN3CCCC3)nnc2C1	96084757	YYQMODHGBNIBPF-UHFFFAOYSA-N	307.398	0.643	0	40	DCAB	
COCCNC(=O)c1cc(-c2cnc(N(C)C)nc2)cn1C	96147565	WVZWSLLPLNGFID-UHFFFAOYSA-N	303.366	0.924	0	40	DCAB	
O=C(N[C@H]1CN([C@@H]2CCOC2)[C@@H]2CCCO[C@H]12)c1cnccn1	96186918	YAOSXJKLYJVNTR-FAAHXZRKSA-N	318.377	0.227	0	40	DCAB	
CC(=O)N1CCC(C(=O)N2CCC3(CC2)OCCC[C@H]3O)CC1	257205035	AXJDCFWGKLVJKO-OAHLLOKOSA-N	324.421	0.777	0	40	DCAB	
Cn1cc(C(=O)N2CCO[C@@](C)(C(N)=O)C2)c2ccccc21	257325938	WVCBISGLLFLLGY-MRXNPFEDSA-N	301.346	0.895	0	40	DCAB	
Cc1cn(C)c([C@@H]2CCN(S(=O)(=O)N3CCOCC3)C2)n1	257253973	KBBCTHQFVLQPDA-GFCCVEGCSA-N	314.411	0.095	0	40	DCAB	
CC(=O)NCC(=O)N1CCC[C@H](c2cc3ccnn3c(N)n2)C1	257295273	QXQVAVISWKNXPW-NSHDSACASA-N	316.365	0.154	0	40	DCAB	
CCOC(=O)[C@@H]1C[C@@H](C)[C@](C(=O)OCC)(S(C)(=O)=O)C1	252515664	MLIARCXZWDZMAL-GIPNMCIBSA-N	306.380	0.942	0	40	DCAB	
Cn1nccc1-c1nccnc1C[C@@H]1CCN(S(C)(=O)=O)C1	257220156	DJUHPQFDBXLRLQ-NSHDSACASA-N	321.406	0.701	0	40	DCAB	
O=C(NCc1ccc2c(c1)OCO2)c1ccc(-n2cncn2)nn1	96097814	MKKRYEQQQPNZAH-UHFFFAOYSA-N	324.300	0.716	0	40	DCAB	
CCS(=O)(=O)C[C@@H](C)NC(=O)c1nnc2ccccc2n1	390833133	CNSKVKIYMBRYDR-SECBINFHSA-N	308.363	0.578	0	40	DCAB	
CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@](CO)(O4)[C@@H]3C2=O)cc1	12380090	PEHNGVCKIJVITR-WSMBLCCSSA-N	313.309	0.695	0	40	DCAB	
COc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1C	12442717	MVOUAZHUGZXEPT-UHFFFAOYSA-N	300.318	0.491	0	40	DCAB	
CCCCN1C(=O)C(=C2C(=O)NC(=O)NC2=O)c2ccccc21	164689734	DLHLUMXNVRTNGC-UHFFFAOYSA-N	313.313	0.953	0	40	DCAB	
NC(=O)Cn1c(=O)n(C2CCCCC2)c(=O)c2cccnc21	20861167	ILXAMYDGNVVCBJ-UHFFFAOYSA-N	302.334	0.549	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)N1CC[C@H](OCC2CC2)C1	575609622	YEVONSGWLULAQE-NEPJUHHUSA-N	302.396	0.384	0	40	DCAB	
CCOCCCNc1nc(N2CCOCC2)c2n[nH]nc2n1	70637484	BOVBZWLHWCQLPC-UHFFFAOYSA-N	307.358	0.423	0	40	DCAB	
C[C@@H](NC(=O)COCC1CC1)c1ccc(S(N)(=O)=O)cc1	40535343	HRCZYJULYUOISS-SNVBAGLBSA-N	312.391	0.938	0	40	DCAB	
CCc1noc(CN2CCN(C(=O)c3ccccn3)CC2)n1	32804104	VSQMLGLSFMVRGH-UHFFFAOYSA-N	301.350	0.985	0	40	DCAB	
Cn1c(=O)cc(N2CCOCC2)n(Cc2ccccc2)c1=O	4228396	RYFUZYSKEWDGPL-UHFFFAOYSA-N	301.346	0.432	0	40	DCAB	
O=C(O)CCNC(=O)c1cccc(C(=O)NCCC(=O)O)c1	5944148	HIGNUZCYRQTKJH-UHFFFAOYSA-N	308.290	0.096	0	40	DCAB	
Cc1cn([C@@H]2CCN(C[C@@H]3COC(C)(C)O3)O2)c(=O)[nH]c1=O	5954911	USLXQSDJLZPARW-MNOVXSKESA-N	311.338	0.132	0	40	DCAB	
Cc1ccc(C)c(NC(=O)CN(C)C(=O)C2=NNC(=O)CC2)c1	7140938	NDBACAHTLJVWBD-UHFFFAOYSA-N	316.361	0.966	0	40	DCAB	
CC(C)NC(=O)CNC(=O)c1ccc(CS(C)(=O)=O)cc1	8167349	RZSOZHMLJUKYQR-UHFFFAOYSA-N	312.391	0.486	0	40	DCAB	
Cc1nnc(NC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)s1	9167821	JWWAZDMMPAMCGC-UHFFFAOYSA-N	303.303	0.629	0	40	DCAB	
Cc1cc(-c2cc(N)c(=O)n(CC(=O)NC3CC3)n2)c(C)o1	12146797	LESXHVJTVZELBV-UHFFFAOYSA-N	302.334	0.981	0	40	DCAB	
Nc1ncccc1C(=O)OCC(=O)NC(=O)NC1CCCCC1	12927232	CBTMPBZXVUOSLK-UHFFFAOYSA-N	320.349	0.979	0	40	DCAB	
CNC(=O)NC(=O)CN1CCN(Cc2ccccc2C)CC1	22918672	ZPGLJATZDSFZSK-UHFFFAOYSA-N	304.394	0.568	0	40	DCAB	
O=C(NCCCn1ccnc1)c1cnc2sccn2c1=O	28223126	YFGAFPQWPUFHEJ-UHFFFAOYSA-N	303.347	0.773	0	40	DCAB	
COCCCNC(=O)C1=NN(c2ccccc2)C(=O)[C@H](C)N1	32648117	KNSXOLHDUYCHBD-NSHDSACASA-N	304.350	0.478	0	40	DCAB	
O=C(Cn1ccccc1=O)NCc1ccccc1Cn1cncn1	32818651	KRJNDPSBNLGOKC-UHFFFAOYSA-N	323.356	0.805	0	40	DCAB	
C[C@H](CNC(=O)c1ccc(-n2cncn2)cc1)N1CCOCC1	33081745	OEYAVYDKJUAMOE-CYBMUJFWSA-N	315.377	0.718	0	40	DCAB	
CN1CCN(C(=O)c2nnn3c2nc(O)c2ccccc23)CC1	33435950	RHAYFCQIIAWRPO-UHFFFAOYSA-N	312.333	0.371	0	40	DCAB	
COC(=O)[C@@H](C)NC(=O)C[C@H]1NC(=O)c2ccccc2N=C1O	36601589	KWWCBFUMEADSTI-LDYMZIIASA-N	319.317	0.454	0	40	DCAB	
O=C1NC(=S)NC(=O)C1=C1C(=O)Nc2ccc(Cl)cc21	39555999	KCMRGMNEVDXDGR-UHFFFAOYSA-N	307.718	0.577	0	40	DCAB	
O=C(O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O	43755172	MIUMMNSWCYUYCA-VWYCJHECSA-N	309.322	0.413	0	40	DCAB	
Cc1cc(C(=O)NCCCn2ncc3c2c(C)nn3C)n(C)n1	57279052	PJPDILWVUIZFCJ-UHFFFAOYSA-N	315.381	0.940	0	40	DCAB	
O=C(NCc1ccc(-n2cncn2)nc1)c1cn2cccnc2n1	58161496	HUMNGIBGLPBNHW-UHFFFAOYSA-N	320.316	0.635	0	40	DCAB	
O=C(CNC(=O)NCCNC(=O)C1CC1)NC1CCCCC1	58214873	VXUHUBKFPDWINO-UHFFFAOYSA-N	310.398	0.261	0	40	DCAB	
CCOCCN1CCN(C[C@@H](O)CN2CCC(C)CC2)CC1	69627118	YAMQCKNJLXUETN-KRWDZBQOSA-N	313.486	0.733	0	40	DCAB	
Cn1nc2c(cc1=O)CN(CC(=O)NCc1ccco1)CC2	72302416	LDTGFUIXUCWQNA-UHFFFAOYSA-N	302.334	0.048	0	40	DCAB	
COCCN1CCO[C@H](c2cc(N3CCOCC3)nc(C)n2)C1	72387695	XFEXEIXSWKOFQS-HNNXBMFYSA-N	322.409	0.641	0	40	DCAB	
COc1ccnc(N2CCN(CCN3CC[C@H](C)C3)CC2)n1	75109093	OVNVWDULKOTHAH-AWEZNQCLSA-N	305.426	0.949	0	40	DCAB	
Cc1ncc2c(n1)CN(CC(=O)N1CCCC[C@@H]1C(N)=O)CC2	75584782	PDYZGOFFQMFXTI-CQSZACIVSA-N	317.393	0.010	0	40	DCAB	
CC(C)C[C@@H](NC(N)=O)C(=O)N1CCC[C@H]1Cn1cccn1	75604379	NBNMXSHKOPZORY-QWHCGFSZSA-N	307.398	0.957	0	40	DCAB	
Cc1csc(S(=O)(=O)CC(=O)N2C[C@H](C)O[C@H](C)C2)n1	76926149	RFSGEZLJRXRRPV-AOOOYVTPSA-N	318.420	0.861	0	40	DCAB	
O=C1C[C@@H](C(=O)N2CCN(C3CC3)CC2)CN1Cc1ccco1	84432623	JIALKYJHFIAWRV-CYBMUJFWSA-N	317.389	0.935	0	40	DCAB	
C[C@H]1CN(C)CCN1C(=O)[C@@H](Cc1ccccc1)n1cnnn1	89937828	NOAPFZALBRECLN-DZGCQCFKSA-N	314.393	0.619	0	40	DCAB	
CCNC(=O)c1ncn2c1CN(C)S(=O)(=O)c1ccccc1-2	96147331	WFOKURNKTATHTJ-UHFFFAOYSA-N	320.374	0.756	0	40	DCAB	
O=C(C[C@]12COC[C@H]1CN(Cc1ccoc1)C2)N1CCOCC1	96206547	NLJOBENAJFYXFK-WBVHZDCISA-N	320.389	0.977	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CCC[C@]2(CCN(CC3CC3)C2)O1	96207889	YPFGUABVXKZJQU-UONOGXRCSA-N	302.440	0.959	0	40	DCAB	
CCS(=O)(=O)C[C@]1(c2cccc(C)c2)OC[C@@H](CO)O1	96531881	ZUEDZYXVHRFLPA-KGLIPLIRSA-N	300.376	0.990	0	40	DCAB	
CCS(=O)(=O)N1CCC(NCC(=O)OC(C)(C)C)CC1	98113880	NDKUZFNQRXBRHA-UHFFFAOYSA-N	306.428	0.732	0	40	DCAB	
Cc1nccc(C[C@@H]2COCCN(C(=O)c3cnccn3)C2)n1	257288917	PWFIWTMJSPCCOL-ZDUSSCGKSA-N	313.361	0.906	0	40	DCAB	
Nc1cc(CC[C@H]2CN(CC(=O)N3CCCC3)CCO2)ccn1	257320825	VYUGYZITUZWGJC-HNNXBMFYSA-N	318.421	0.920	0	40	DCAB	
COC[C@H](C)NC(=O)CN(c1cccc(F)c1)S(C)(=O)=O	408626718	WBQTXZUYIWKYSJ-JTQLQIEISA-N	318.370	0.743	0	40	DCAB	
Cc1cc(C)c(S(=O)(=O)NCC(=O)NCCCO)c(C)c1	409116780	LGWXJQHCZFQPBK-UHFFFAOYSA-N	314.407	0.389	0	40	DCAB	
C[C@H]1Oc2cc(F)ccc2[C@H]1NC(=O)CCn1ncn(C)c1=O	564595285	XEZVPCXANNQWRW-OTYXRUKQSA-N	320.324	0.749	0	40	DCAB	
COCC(=O)NC[C@H]1CN(C(=O)CC(C)C)Cc2ccnn21	575406870	WQMWILAMBXZGBZ-ZDUSSCGKSA-N	308.382	0.575	0	40	DCAB	
CCCN1CCO[C@]2(COCCN(C(=O)C3CC(O)C3)C2)C1	585101548	ODXCHZJSJZRRKP-ZBCRRDGASA-N	312.410	0.097	0	40	DCAB	
CCOc1ccc(CN2C[C@@H](CC(N)=O)[C@@H](OC)C2)cc1CO	585276695	COVJQNCBQGSTLA-CJNGLKHVSA-N	322.405	0.900	0	40	DCAB	
CS(=O)(=O)N1CCC(C(=O)NC[C@@]2(O)C=CCCC2)CC1	606440433	TWRNIQIIFVZNEU-CQSZACIVSA-N	316.423	0.245	0	40	DCAB	
Cn1ccc(CC(=O)N2C[C@@H]3COC[C@]3(COCC3CC3)C2)n1	1565542285	IGBPGUMSCUCAGX-RHSMWYFYSA-N	319.405	0.864	0	40	DCAB	
CN(C)C[C@H]1CC[C@]2(COCCN(C(=O)[C@H]3[C@H]4COC[C@H]43)C2)O1	1565547417	PJQBUNXBDFSEIO-GAGVYUBLSA-N	324.421	0.217	0	40	DCAB	
CN1C[C@@]2(COCC1=O)CN(CCc1ccccc1)CCO2	2037981155	XEMBOMWMBZOYAI-KRWDZBQOSA-N	304.390	0.789	0	40	DCAB	
CN(C)c1ccnc(N2CCN([C@H]3CCCC[C@H]3O)CC2)n1	2087121396	PWRFXYQBSJGVEU-UONOGXRCSA-N	305.426	0.968	0	40	DCAB	
COCCn1c(S)nc(=O)c2c(C(=O)OC)cc(C)nc21	12394826	DSIAYRFORCXPSA-UHFFFAOYSA-N	309.347	0.822	0	40	DCAB	
Cc1ccc(C(=O)NCCNC(=O)c2ccc(=O)[nH]c2)cc1F	22976164	YKLMMKNLRGJMDG-UHFFFAOYSA-N	317.320	0.982	0	40	DCAB	
C[C@@H](NC(=O)c1cnccn1)c1ccc(S(N)(=O)=O)cc1	3418162	DQHYEBMDCUTQAQ-SECBINFHSA-N	306.347	0.615	0	40	DCAB	
CCCS(=O)(=O)N[C@@H](C)C(=O)NCc1cccnc1OC	42494435	LZCSSUGORHQKLK-JTQLQIEISA-N	315.395	0.424	0	40	DCAB	
CCOC(=O)CNC(=O)C1CCN(c2nc(C)cc(C)n2)CC1	4966016	XQRGQFXRJYHMRO-UHFFFAOYSA-N	320.393	0.989	0	40	DCAB	
O=C(NCC(=O)N1CCC[C@H](C(=O)NC2CC2)C1)c1ccco1	51443891	PZTYCAGIZBWJKY-NSHDSACASA-N	319.361	0.527	0	40	DCAB	
CC(=O)N1CCC[C@H](C(=O)NCCNC(=O)OC(C)(C)C)C1	58291532	DZKSJJXAZYKRNU-LBPRGKRZSA-N	313.398	0.886	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)N(CCOC)C2CC2)o1	44972922	CRDZXVWRHSDVRW-UHFFFAOYSA-N	302.352	0.439	0	40	DCAB	
C[C@H]1CN(C(=O)c2cc(OCC(=O)N(C)C)n(C)n2)C[C@@H](C)O1	57312687	XEYDDMDZDPLGSV-PHIMTYICSA-N	324.381	0.137	0	40	DCAB	
CS(=O)(=O)N1CC[C@]2(CCC[C@@H]2C(=O)N2CC(F)(F)C2)C1	108528740	URQUQNSNMVKQJC-ZYHUDNBSSA-N	322.377	0.916	0	40	DCAB	
Cc1nnc(N2C[C@H]3OCC[C@H]3[C@H](C(=O)NC3CC3)C2)s1	107710781	VGZCGKXECRWILK-QJPTWQEYSA-N	308.407	0.966	0	40	DCAB	
O=C(c1ccc(N2CCOCC2)nc1)N1CCN(C2CC2)CC1	71836709	OLXWOWCLFKDWMU-UHFFFAOYSA-N	316.405	0.838	0	40	DCAB	
Cc1ccc(CC(=O)N2CCN([C@H]3CCOC3=O)CC2)cc1	69602076	LECQQLJPZCXUKL-HNNXBMFYSA-N	302.374	0.997	0	40	DCAB	
CCCCn1nnnc1CNC[C@@H]1CCc2nnc(CC)n2C1	69739214	ZLMBYHYTBVVUPN-LBPRGKRZSA-N	318.429	0.979	0	40	DCAB	
CC[C@H](O)CN1CCN(C(=O)Cn2nnc3ccccc32)CC1	69950005	OWGLSSKKCQTUAH-ZDUSSCGKSA-N	317.393	0.346	0	40	DCAB	
COc1ccccc1CN(C)Cc1cc(=O)n(C)c(=O)n1C	8751006	RDMKQDBMESBCQL-UHFFFAOYSA-N	303.362	0.725	0	40	DCAB	
CCCCN(C)S(=O)(=O)N1CCO[C@H](c2cnn(C)c2)C1	97012611	RHAYXKWHNXXIHU-ZDUSSCGKSA-N	316.427	0.770	0	40	DCAB	
Cc1ccc(N2CCC[C@H](NCCCS(C)(=O)=O)C2)nn1	72276675	IAUBYQVXFAMRIX-ZDUSSCGKSA-N	312.439	0.778	0	40	DCAB	
Cn1cc(C2CCN(CCC(=O)N3CCOCC3)CC2)cn1	97202989	BZSVAMAZYJMZHA-UHFFFAOYSA-N	306.410	0.848	0	40	DCAB	
Cc1noc([C@H]2CCCN(C(=O)[C@@H](C)NS(C)(=O)=O)C2)n1	95955365	DSCZCODDMATLSJ-SCZZXKLOSA-N	316.383	0.022	0	40	DCAB	
Cc1cc(NC(=O)[C@H](C)N2CCO[C@H](c3nc(C)n[nH]3)C2)on1	76042592	PYFMZJXHUPFYDP-ONGXEEELSA-N	320.353	0.810	0	40	DCAB	
COC(=O)CN1C(=O)N/C(=C/c2ccc3c(c2)OCCO3)C1=O	408549700	XIKQRMIEAHXMEU-UXBLZVDNSA-N	318.285	0.524	0	40	DCAB	
C[C@@]1(NC(=O)c2ccc3c(c2)CCC(=O)N3)CCS(=O)(=O)C1	44890031	JXEBIYDVEDVHSH-OAHLLOKOSA-N	322.386	0.878	0	40	DCAB	
O=C(Nc1cnc(N2CCNCC2)nc1)[C@]12CCC[C@H]1NCC2	1552927312	QCCUDYUZPITTIA-CJNGLKHVSA-N	316.409	0.357	0	40	DCAB	
O=C1OC[C@]2(c3nnn[nH]3)COC[C@H](Cc3ccccc3)N12	306145592	JRYWYPXPFKAUBD-FZMZJTMJSA-N	301.306	0.489	0	40	DCAB	
CC(C)CNC(=O)NC(=O)CN1CCN(C(=O)C2CC2)CC1	36383425	DZFDTAXSLSFKEV-UHFFFAOYSA-N	310.398	0.022	0	40	DCAB	
CCCCOc1ccc(S(=O)(=O)N(CCO)CCO)cc1	41096553	DAYIZPFUYOLSFU-UHFFFAOYSA-N	317.407	0.841	0	40	DCAB	
COc1ccc(O[C@H]2CCN(C(=O)c3ncccn3)C2)nn1	225440044	SGVIWQHMOGBMQS-JTQLQIEISA-N	301.306	0.569	0	40	DCAB	
CN(C)S(=O)(=O)N(C)CC(=O)NC1CCCCCCC1	225963546	FDJJPKGMOHBIRH-UHFFFAOYSA-N	305.444	0.954	0	40	DCAB	
CNS(=O)(=O)CCCN(C)CC(=O)Nc1cccc(F)c1	95395011	LEBAZOAWMSDDCL-UHFFFAOYSA-N	317.386	0.635	0	40	DCAB	
NC(=O)N1CCC[C@]2(C(=O)O)CN(c3nncs3)C[C@@H]2C1	96185244	UZOMRUQQODMVRB-UFBFGSQYSA-N	311.367	0.220	0	40	DCAB	
CCS(=O)(=O)N1C[C@H](c2nc(C)no2)C[C@H]2OCC[C@H]21	96064930	VNWQHJLJYOOPBL-GMTAPVOTSA-N	301.368	0.675	0	40	DCAB	
CS(=O)(=O)N1C[C@@H]2C[C@@H](CC(=O)N3CCCC3)O[C@@H]2C1	96218216	NHPMDSNQEZFUCW-SDDRHHMPSA-N	302.396	0.048	0	40	DCAB	
O=C(c1cnccn1)N1C[C@@H]2CN(C[C@H]3CCOC3)C[C@@H]2C1	96182344	RPGWFLGICCJRRD-MCIONIFRSA-N	302.378	0.517	0	40	DCAB	
COCCNC(=O)[C@@H]1CN(Cc2cc(C)on2)Cc2cncn21	247884936	DBRHEUTXYNMWBV-AWEZNQCLSA-N	319.365	0.499	0	40	DCAB	
O=C(c1cnc(O)nc1O)N1CCC[C@H](c2cnccn2)C1	257240047	HRUWZKUWAIBJLG-VIFPVBQESA-N	301.306	0.698	0	40	DCAB	
CN(C(=O)Cn1cnc2ccccc21)[C@@H]1CCC[C@@H](O)[C@@H]1O	257260857	LETAPAUZLLIVFY-IIAWOOMASA-N	303.362	0.769	0	40	DCAB	
COC(C)(C)CC(=O)N1CCN(c2ncccc2C(N)=O)CC1	278618182	JWDFXIAQZGBLCI-UHFFFAOYSA-N	320.393	0.644	0	40	DCAB	
CO[C@H]1CCN(C2CCN(C(=O)c3ccc(=O)n(C)n3)CC2)C1	1565522186	UXHGGJDEZYTGJB-ZDUSSCGKSA-N	320.393	0.106	0	40	DCAB	
Cc1cc(=O)[nH]c(N2CCN(C(=O)N3CCCCC3)CC2)n1	12113662	UOERLYISFJVRIG-UHFFFAOYSA-N	305.382	0.806	0	40	DCAB	
CCc1cnc2c(c1N[C@@H](CC)CO)c(=O)n(C)c(=O)n2C	22767706	UITGOGDEDDCAMY-JTQLQIEISA-N	306.366	0.377	0	40	DCAB	
CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)NC1CC1	3493145	YTNLURUGDURJJL-NTEUORMPSA-N	302.330	0.985	0	40	DCAB	
CN1C(=O)[C@H]2CN(Cc3nnc(C(F)(F)F)o3)C[C@@H]2C1=O	1888835029	HVIJQZIXODPYMO-WDSKDSINSA-N	304.228	0.135	0	40	DCAB	
O=S(=O)(N[C@H]1CCCN(C[C@H]2CCCOC2)C1)C1CC1	1889116294	TXQQKUMPELUFBC-OLZOCXBDSA-N	302.440	0.959	0	40	DCAB	
CS(=O)(=O)NCc1nnc2ccc(-c3ccsc3)nn12	238839138	HLBBPWZZDIUZFV-UHFFFAOYSA-N	309.376	0.902	0	40	DCAB	
CNC(=O)C1(Nc2ccnn2C)CCN(C(=O)CC(C)C)CC1	2055746422	BTHWYMRPQAISGZ-UHFFFAOYSA-N	321.425	0.985	0	40	DCAB	
CCOC(=O)Cn1c(=O)c2c(nc3oc(C)c(C)n32)n(C)c1=O	12361246	CKYIHYUDFWUFHI-UHFFFAOYSA-N	320.305	0.121	0	40	DCAB	
COC(=O)c1ccc(S(=O)(=O)NCc2nc(C)no2)cc1	44226999	HLCNQLNQTCSVGP-UHFFFAOYSA-N	311.319	0.643	0	40	DCAB	
Cc1ccc(CN2CCn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1	42792	BJOBGWLZOKTNRR-UHFFFAOYSA-N	311.345	0.752	0	40	DCAB	
CCOC(=O)N1CCC[C@H](C(=O)N[C@@H]2CCS(=O)(=O)C2)C1	30805306	UGNYTACDRJBNHI-WDEREUQCSA-N	318.395	0.158	0	40	DCAB	
COc1cc2nc(CN3CCOCC3)[nH]c(=O)c2cc1OC	20228793	QCRNBQOSCFNIKM-UHFFFAOYSA-N	305.334	0.773	0	40	DCAB	
Cc1cc(C)n(CC(=O)N2CCC(NS(C)(=O)=O)CC2)n1	40487845	XVVRKXXVMWVYHX-UHFFFAOYSA-N	314.411	0.040	0	40	DCAB	
CC(C)N(CC(N)=O)CC(=O)NCCOc1ccc(F)cc1	51966469	QVOTWVNORLLKBV-UHFFFAOYSA-N	311.357	0.516	0	40	DCAB	
COc1ccc2c(ccn2CC(=O)N2CC[C@@H](C(N)=O)C2)c1	41129266	MLSSYCBIBUYPMC-GFCCVEGCSA-N	301.346	0.984	0	40	DCAB	
Cn1c(SCC(=O)N2CCOCC2)nnc1-c1ccncc1	422617	VCHKGIRIYTWFBQ-UHFFFAOYSA-N	319.390	0.828	0	40	DCAB	
Cc1conc1C(=O)c1no[n+]([O-])c1C(=O)c1nocc1C	368797	KFRRAVIZKRSNCH-UHFFFAOYSA-N	304.218	0.363	0	40	DCAB	
O=c1[nH]cc(S(=O)(=O)N2CCCc3ccccc32)c(=O)[nH]1	4479992	WPVXUXNHDFMZGT-UHFFFAOYSA-N	307.331	0.205	0	40	DCAB	
CC(C)n1c(SCCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C	4730671	CWXAAIAZPMDPCY-UHFFFAOYSA-N	312.351	0.571	0	40	DCAB	
CC1CCC2(CC1)NC(=O)N(NC(=O)c1cnccn1)C2=O	8342651	LOHUBJTWOCPKOT-UHFFFAOYSA-N	303.322	0.622	0	40	DCAB	
CCNC(=O)[C@@H](C)NC(=O)NS(=O)(=O)c1ccc(C)cc1	9154314	LXHHZEGJTUTMIE-SNVBAGLBSA-N	313.379	0.508	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H](C(=O)NCCCn2ccnc2)C1	16248496	POTIUCBMJIPWDJ-LBPRGKRZSA-N	314.411	0.061	0	40	DCAB	
O=C(O)c1cc(S(=O)(=O)NC[C@H]2CCCO2)ccc1O	19230485	ZBGIIEOQXHIDKL-MRVPVSSYSA-N	301.320	0.548	0	40	DCAB	
Cn1cc(C(=O)O)c(C(=O)N2CCN(c3ccccn3)CC2)n1	20614524	JWLCVAPSKUJUHJ-UHFFFAOYSA-N	315.333	0.476	0	40	DCAB	
O=C(CN1CCCCCC1=O)N1CCN(c2ncccn2)CC1	21333721	PSRGAECIZBMKPJ-UHFFFAOYSA-N	317.393	0.528	0	40	DCAB	
NS(=O)(=O)c1ccc(CNC(=O)c2n[nH]cc2Cl)cc1	28226475	ZFMIJHCUVMVBID-UHFFFAOYSA-N	314.754	0.641	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)[C@H]2CCCO2)cc1	30777153	PSQJIEGZPYTSOE-CYBMUJFWSA-N	312.391	0.569	0	40	DCAB	
C[C@@H](Cn1cc(Cl)cn1)C(=O)N[C@@H]1CCS(=O)(=O)C1	32648209	HDESSUVVRQEBFX-WCBMZHEXSA-N	305.787	0.476	0	40	DCAB	
O=S(=O)(NCCN1CCOCC1)c1c(F)cccc1F	38429352	MHCMYNPTMKQCMP-UHFFFAOYSA-N	306.334	0.575	0	40	DCAB	
COc1cccc(CC(=O)N2CCC[C@@H](S(N)(=O)=O)C2)c1	40381244	FRTOBHJIFKNRRT-CYBMUJFWSA-N	312.391	0.517	0	40	DCAB	
COc1cccc(O[C@@H](C)C(=O)NCCN2CCOCC2)c1	41288523	GZBFDSMYLBGNFW-ZDUSSCGKSA-N	308.378	0.911	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)CCNC(=O)[C@@H]2C[C@H]2C)C[C@@H](C)O1	41403824	YFALIFYLIJQUGZ-WISYIIOYSA-N	304.412	0.198	0	40	DCAB	
CN(C(=O)CSC1=NCCS1)[C@H]1CCS(=O)(=O)C1	44865726	WEIRDYWBTYJYKU-QMMMGPOBSA-N	308.450	0.468	0	40	DCAB	
O=C(CN1CCS(=O)(=O)CC1)N[C@@H]1CCCc2ccccc21	44936592	SUWVRVVVZJFHFS-OAHLLOKOSA-N	322.430	0.911	0	40	DCAB	
O=C(CS(=O)(=O)c1ccc2c(c1)OCCO2)NCC1CC1	47653199	CEOHHKMYVIDKQT-UHFFFAOYSA-N	311.359	0.758	0	40	DCAB	
O=C(NCc1ccc(Cn2cncn2)cc1)N1CCOCC1	48236230	PWJZVQMYLXYZAG-UHFFFAOYSA-N	301.350	0.868	0	40	DCAB	
C[C@@H](C(=O)NCCOc1ccc2c(c1)OCO2)n1cncn1	48537111	ZFSPVJZNVKGXRH-JTQLQIEISA-N	304.306	0.763	0	40	DCAB	
CCCS(=O)(=O)N1CCN(CCNC(=O)C2CCC2)CC1	69874556	JKMSOMJPFGBOKL-UHFFFAOYSA-N	317.455	0.260	0	40	DCAB	
Cc1cc(C(=O)N2C[C@@H](C)O[C@H](C)C2)nc(N2CCOCC2)n1	71195520	YVQBIOMJHGVNQK-CHWSQXEVSA-N	320.393	0.871	0	40	DCAB	
CC(C)N1CCN(C(=O)Cn2c(=O)cnc3ccccc32)CC1	71800819	WGHJDQZHRYHTKK-UHFFFAOYSA-N	314.389	0.949	0	40	DCAB	
CCc1nnc2n1CCN(C(=O)[C@@H]1CC(=O)N(C(C)C)C1)C2	71864844	JNUCILURMYWJIE-LLVKDONJSA-N	305.382	0.440	0	40	DCAB	
OC[C@@H]1CCCN1c1cc(N2CCN(CC3CC3)CC2)ncn1	72276147	TYVKYKZPNNURFA-HNNXBMFYSA-N	317.437	0.970	0	40	DCAB	
Cc1cc(Nc2cnccn2)nc([C@H]2CCN(C(=O)CN)C2)n1	72382992	TWGZLMRZXYMTHQ-NSHDSACASA-N	313.365	0.593	0	40	DCAB	
C[C@@](O)(CNC(=O)c1cnccn1)c1ccc2c(c1)OCO2	75155412	DQGFQGOMYUSSHA-OAHLLOKOSA-N	301.302	0.843	0	40	DCAB	
CNS(=O)(=O)c1cccc(CNc2cc(C)nc(N)n2)c1	75669388	OEJQYPOXDRKVCE-UHFFFAOYSA-N	307.379	0.887	0	40	DCAB	
CN(Cc1nnn[nH]1)C(=O)[C@@H]1CSCN1C(=O)C1CCCC1	78914732	NNSYUJZIBSOUEJ-JTQLQIEISA-N	324.410	0.250	0	40	DCAB	
O=C(O)[C@H]1COCCN1C(=O)c1cncc(Br)c1	88374185	UFRBOUMFTYHHHO-SECBINFHSA-N	315.123	0.770	0	40	DCAB	
Cc1nc2ccccc2c(=O)n1CC(=O)N1CCN(C)C[C@H]1C	89729924	GEIJAJMXCJLUBO-GFCCVEGCSA-N	314.389	0.867	0	40	DCAB	
C[C@H]1CN(C)CCN1C(=O)[C@@H](C)N1C(=O)NC2(CCCC2)C1=O	89937810	LPLKMPANGXDRTJ-NWDGAFQWSA-N	322.409	0.402	0	40	DCAB	
C[C@H]1CN(CC(=O)NC2CCOCC2)CCN1c1nccs1	95351875	LGWVWUSGEMWVMD-LBPRGKRZSA-N	324.450	0.949	0	40	DCAB	
COC(=O)[C@H](NC(=O)c1cccc(-n2cccn2)c1)[C@H](C)O	95945606	SJCBNVHPZLZNTO-GXFFZTMASA-N	303.318	0.525	0	40	DCAB	
COC(=O)[C@H](NC(=O)c1cccc(-n2cccn2)c1)[C@@H](C)O	95945607	SJCBNVHPZLZNTO-ZWNOBZJWSA-N	303.318	0.525	0	40	DCAB	
CCN(CC)CCn1cc(NC(=O)[C@@H]2CC(=O)N(C)C2)cn1	95955508	YRRDGCVWPFPTBQ-GFCCVEGCSA-N	307.398	0.642	0	40	DCAB	
COC[C@@H]1C(=O)NCC12CCN(C(=O)c1c(C)noc1C)CC2	96208195	MJWKFAASHSQHKT-GFCCVEGCSA-N	321.377	0.906	0	40	DCAB	
CC1=CC(=C2C(=O)N(C)C(=O)N(C)C2=O)C=C(C)N1CCO	96346816	WPLOHNGPMQRYHD-UHFFFAOYSA-N	305.334	0.449	0	40	DCAB	
C[C@@H](Nc1cc(-n2cccn2)nc(N)n1)c1nnc2n1CCC2	97115239	FSPDMJREQONHGT-SECBINFHSA-N	311.353	0.955	0	40	DCAB	
CCN1CCN(C(=O)[C@@H](C)N2CCC(C(=O)OC)CC2)CC1	98068218	KWBIMZHWPJEEQC-CYBMUJFWSA-N	311.426	0.424	0	40	DCAB	
COCC12C3[C@H]4[C@@H]3[C@@H]3[C@@H]1[C@@H]2[C@@H]4n1c(=O)n(-c2ccccc2)c(=O)n13	101044879	PUBYPULNWGFBOW-GVFKUBEHSA-N	323.352	0.665	0	40	DCAB	
O=S(=O)(C1CC1)N1CC[C@H]2CN(c3ncccn3)CC[C@@H]21	107254740	VNGPFMFZNPHXNQ-AAEUAGOBSA-N	308.407	0.869	0	40	DCAB	
CC(C)(C)NS(=O)(=O)c1cc(C(=O)O)ccc1NCCO	217433484	BGNWAMBKUJXNKE-UHFFFAOYSA-N	316.379	0.866	0	40	DCAB	
COC[C@H]1CCS(=O)(=O)C12CN(C(=O)c1ccc(C)cn1)C2	247919639	NIRGDOOPVDPOLC-GFCCVEGCSA-N	324.402	0.666	0	40	DCAB	
COc1ccccc1-n1nc(C(=O)O)c(N2CCOCC2)n1	256047003	JPAWCSIDDJGCML-UHFFFAOYSA-N	304.306	0.811	0	40	DCAB	
CN(C)c1cc(CC[C@@H]2CN(S(C)(=O)=O)CCO2)ccn1	257229684	FZDKTUQQWLRJOV-CYBMUJFWSA-N	313.423	0.741	0	40	DCAB	
CNC(=O)[C@]1(C)CN(C(=O)c2cnc(C3CC3)nc2)CCO1	257257724	KQVZJOKSGZWQLU-HNNXBMFYSA-N	304.350	0.331	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCC[C@H](c3ccnc(O)n3)C2)c1	257273579	NHGFQEMDMYWJIG-JTQLQIEISA-N	323.378	0.484	0	40	DCAB	
CNC(=O)[C@@]1(c2cnccn2)CCCN1C(=O)CN1CCCC1	257327516	XBQHQSZSFGPFRZ-INIZCTEOSA-N	317.393	0.136	0	40	DCAB	
CCOC(=O)[C@@H]1CO[C@@]2(CCN(C(=O)OC(C)(C)C)C2)CN1	261250575	ZPXDUDVPHRRGSW-NHYWBVRUSA-N	314.382	0.918	0	40	DCAB	
CNC(=O)C[C@@H]1C[C@H]2CN(C(=O)c3nnsc3C)C[C@H]2O1	585109513	VMFFLEKPYBAFGO-LPEHRKFASA-N	310.379	0.212	0	40	DCAB	
CC(C)(C)[C@H]1CNC(=O)[C@H]1C(=O)Nc1nc(CC(N)=O)cs1	585149770	NGVQBMVHOHDBPF-WPRPVWTQSA-N	324.406	0.518	0	40	DCAB	
CO[C@@H]1COC[C@@H](CNC(=O)CCc2ccc(F)cc2)[C@@H]1O	585283584	CCSDVORFUGXYEK-XPKDYRNWSA-N	311.353	0.897	0	40	DCAB	
CC(C)(C)OC(=O)N1C[C@@H](N)C2(CCS(=O)(=O)CC2)C1	1535545213	QGLJPYRZXUVWTI-SNVBAGLBSA-N	304.412	0.759	0	40	DCAB	
COCCNC(=O)c1cnn2c1CN(C(=O)C1(F)CC1)CCC2	1565552309	ZKNIBDIVMQQQLM-UHFFFAOYSA-N	324.356	0.494	0	40	DCAB	
NC(=O)c1cc(N2CCO[C@H](C(=O)N3CCCC3)C2)ccn1	1888850327	PMTKDSRZMOKETP-ZDUSSCGKSA-N	304.350	0.008	0	40	DCAB	
Cn1cc(S(=O)(=O)CC(=O)N2CCOCC2)c2ccccc21	201429	OXAZXNUVNFBYOR-UHFFFAOYSA-N	322.386	0.811	0	40	DCAB	
COc1ccccc1CN(C)C(=O)CN1C(=O)NC(C)(C)C1=O	5168178	KEGSYTJLXLLCQZ-UHFFFAOYSA-N	319.361	0.984	0	40	DCAB	
COCCNC(=O)[C@@H](C)n1nc(-c2ccco2)cc(N)c1=O	12181426	PFIOMKAJBQWUIV-SECBINFHSA-N	306.322	0.409	0	40	DCAB	
O=C(Cn1cnc2ccccc21)OCC(=O)N1CCOCC1	12658942	VIUWOGLNDDJSCF-UHFFFAOYSA-N	303.318	0.438	0	40	DCAB	
OCCOc1nc(N2CCCCC2)nc(N2CCOCC2)n1	16887254	JQPHVCFBDFHIFL-UHFFFAOYSA-N	309.370	0.070	0	40	DCAB	
CNc1nc(N2CCN(CCO)CC2)nc2c1C(=O)C[C@@H](C)C2	20478186	WTVAETQQDVPROZ-NSHDSACASA-N	319.409	0.398	0	40	DCAB	
CCCNC(=O)Cn1nc2c(c1NC(=O)COC)CSC2	23138741	OOLNLKSOLGUYOO-UHFFFAOYSA-N	312.395	0.741	0	40	DCAB	
COc1ccc(S(=O)(=O)NC[C@H]2CCS(=O)(=O)C2)cc1	32771414	KMMBJCGKRLBHPM-SNVBAGLBSA-N	319.404	0.408	0	40	DCAB	
Cn1c(=O)ccn(CC(=O)N2CCC[C@@H]2c2ccsc2)c1=O	40535818	AUAWWZIHSRZFNA-GFCCVEGCSA-N	319.386	0.972	0	40	DCAB	
CC[C@H](C)c1ccccc1OCC(=O)NC(C(N)=O)C(N)=O	44020447	BACSUVMHARMGAG-VIFPVBQESA-N	307.350	0.034	0	40	DCAB	
O=C(NCCCNc1ccccn1)N[C@@H]1CCCCNC1=O	45666985	RUQHWWZKSSJIOR-GFCCVEGCSA-N	305.382	0.852	0	40	DCAB	
O=C(O)CCCNC(=O)Cn1nc2c(cc1=O)CCCCC2	49548886	OCTWVPQWEOOCTD-UHFFFAOYSA-N	307.350	0.493	0	40	DCAB	
CCNC(=O)COc1cccc(N[C@H]2CC(=O)N(CC)C2=O)c1	55145423	HMXRVONRSXNMLV-ZDUSSCGKSA-N	319.361	0.761	0	40	DCAB	
C[C@@H]1CCCN(S(=O)(=O)NCCCN2CCCC2=O)C1	58268563	IGMTUFCBFPVVRW-GFCCVEGCSA-N	303.428	0.565	0	40	DCAB	
C[C@H]1CCCN(S(=O)(=O)NCCCN2CCCC2=O)C1	58268565	IGMTUFCBFPVVRW-LBPRGKRZSA-N	303.428	0.565	0	40	DCAB	
COc1cccc(-n2nnc(C(=O)NC(C)(C)C(N)=O)c2C)c1	65406069	JBTJMJKAIBNOBH-UHFFFAOYSA-N	317.349	0.578	0	40	DCAB	
COCCNC(=O)CN(C)Cc1nc2ccccc2[nH]c1=O	65458189	HPZOOMZLKGLBCV-UHFFFAOYSA-N	304.350	0.118	0	40	DCAB	
CC(=O)NCCCOC(=O)c1ccc(-n2cnnn2)cc1Cl	65517381	HJRHJHGFQFLOHK-UHFFFAOYSA-N	323.740	0.999	0	40	DCAB	
Cc1nc2n(n1)C[C@H](N[C@@H](C)C(=O)Nc1cc(C)on1)CC2	69659319	IEIIRZILASADGQ-GXSJLCMTSA-N	304.354	0.815	0	40	DCAB	
CCCCNC(=O)Cc1noc(-c2nc3nccc(C)n3n2)n1	69808786	LDXZBDMYAWLARM-UHFFFAOYSA-N	315.337	0.942	0	40	DCAB	
O=C1C(=O)N(CCn2cncn2)C(=O)N1CCc1cccs1	69892965	LCTGJPPGRRCNQJ-UHFFFAOYSA-N	319.346	0.373	0	40	DCAB	
C[C@H]1CC[C@@H](C(N)=O)CN1C(=O)c1cn(-c2ccccc2)nn1	71829613	FLWXLCBMANCBOT-NWDGAFQWSA-N	313.361	0.993	0	40	DCAB	
NC(=O)c1ccn(-c2ccccc2NC(=O)Cn2cccn2)n1	72284870	RLVOZOUKMDOQKS-UHFFFAOYSA-N	310.317	0.806	0	40	DCAB	
Cc1nc([C@@H]2CCCN2C(=O)Cc2nc3ncccn3n2)no1	76043602	BQAQVBHXGBUZRC-JTQLQIEISA-N	313.321	0.722	0	40	DCAB	
C[C@H]1CN(C)C[C@@H]1NS(=O)(=O)c1ccc2c(c1)C(=O)NCC2	76058313	XDESDXJMZMBZCT-HZMBPMFUSA-N	323.418	0.201	0	40	DCAB	
CN1CCO[C@@H](C(=O)NCc2cn(-c3ccccc3)nn2)C1	88201163	LNCWYGZIGXKNJX-CQSZACIVSA-N	301.350	0.214	0	40	DCAB	
CCN1C(=O)N[C@](C)([C@@H]2CCCN(CC(=O)NC3CC3)C2)C1=O	95402594	JYWZEECPYZPRSG-BDJLRTHQSA-N	322.409	0.307	0	40	DCAB	
CCN1C(=O)N[C@@](C)([C@@H]2CCCN(CC(=O)NC3CC3)C2)C1=O	95402595	JYWZEECPYZPRSG-BZNIZROVSA-N	322.409	0.307	0	40	DCAB	
Cc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@H]2O)c(C)c1	95450341	KXTZSQLRFBRADN-PWSUYJOCSA-N	304.389	0.235	0	40	DCAB	
COC(=O)N1CCC(CNS(=O)(=O)c2cnn(C)c2)CC1	96120373	JGLPWQZAIRFVBZ-UHFFFAOYSA-N	316.383	0.177	0	40	DCAB	
COCCN1CC2(CCN(C(=O)COC)CC2)C[C@@H]1COC	96207475	WCWMJOFNFVXKGS-CQSZACIVSA-N	314.426	0.609	0	40	DCAB	
CCN1C[C@@]2(CC1=O)CN(C(C)=O)CCN(C(=O)NC(C)C)C2	96262115	QCWGPDZJMAEGOY-INIZCTEOSA-N	324.425	0.507	0	40	DCAB	
CC(=O)OC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]12	101847579	PHWOTSJWWWEKMS-RNWYCLNJSA-N	302.323	0.946	0	40	DCAB	biogenic
CNC(=O)CN1CC[C@H](O)[C@@H](Oc2cccc(OC)c2)CC1	257208313	BLPSDWGGBYVKCY-GJZGRUSLSA-N	308.378	0.645	0	40	DCAB	
Cc1c[nH]c([C@H]2CN(S(=O)(=O)N3CCCC3)CCO2)n1	257211047	BXIDSPJHILSUPR-LLVKDONJSA-N	300.384	0.432	0	40	DCAB	
Cn1ccnc1CNC(=O)[C@@H]1CN(c2ccc(F)cc2)CCN1	257237852	HIMOAPSOFVEEGI-AWEZNQCLSA-N	317.368	0.654	0	40	DCAB	
Cc1ocnc1C(=O)NC[C@]1(O)CCN(c2ncccn2)C1	257260796	LEKLKLMJFBASTK-CQSZACIVSA-N	303.322	0.144	0	40	DCAB	
CC(=O)NCC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(C)=O	257312589	UORMZZNBJGLJTL-KNCOVGOOSA-N	307.394	0.513	0	40	DCAB	
CCN1CC[C@H]2OCCN(C(=O)c3cncc(OC)n3)[C@H]2C1	293987659	WDICNITYXWDEBL-QWHCGFSZSA-N	306.366	0.420	0	40	DCAB	
CCOCC(=O)N1Cc2ccnn2[C@H](CN2CCCC2=O)C1	575405889	KMDCGPHHNOTBPL-CYBMUJFWSA-N	306.366	0.425	0	40	DCAB	
CC(C)c1nnc(NC(=O)N[C@@H]2C=CS(=O)(=O)C2)s1	575422091	KVKLRJQHPQGNEA-SSDOTTSWSA-N	302.381	1.094	0	40	DCAB	
CNC(=O)C[C@H]1CN(C(=O)c2ncccn2)Cc2cccn2C1	585099209	VPGIRPRMWPRKHJ-GFCCVEGCSA-N	313.361	0.686	0	40	DCAB	
Cn1ccc(C(=O)N2CCC[C@@H]2c2ncc(C(N)=O)s2)n1	585182367	UNCWEDJHHHSOIV-SECBINFHSA-N	305.363	0.953	0	40	DCAB	
CO[C@]1(CCC(=O)NCc2ccnn2C)CCCN(C(C)=O)C1	585281423	XIBNTNCLFADWLJ-INIZCTEOSA-N	322.409	0.844	0	40	DCAB	
CO[C@@H]1COC[C@@H](N(C)Cc2ccc3nccnc3c2)[C@@H]1O	585290988	JWNXRTFMKKTJCI-OAGGEKHMSA-N	303.362	0.836	0	40	DCAB	
CCN1C[C@@]2(COCCN(C(=O)C3(F)CCC3)C2)OCC1=O	1614931062	INUQCZJDCJPOEY-CQSZACIVSA-N	314.357	0.355	0	40	DCAB	
Cc1ccc(N2CC(N(C)S(=O)(=O)c3nccn3C)C2)nn1	1888859309	KOGJSLBFRHBZOK-UHFFFAOYSA-N	322.394	0.028	0	40	DCAB	
O=C([C@@H]1CCCN(c2nccn3nccc23)C1)N1CCOCC1	1889114186	UDNGWTIQBHFRHX-CYBMUJFWSA-N	315.377	0.805	0	40	DCAB	
CCN=c1cc(C)nc(N2CCN(Cc3nnc(C)o3)CC2)[nH]1	2087127004	VZABUBLDTLIWFL-UHFFFAOYSA-N	317.397	0.652	0	40	DCAB	
CNC(=O)CSc1nnnn1-c1ccc2c(c1)OCCO2	415238	PUSLKUZPEQHIGU-UHFFFAOYSA-N	307.335	0.272	0	40	DCAB	
O=C(O)CCCNC(=O)CCn1nnc2ccccc2c1=O	2197800	PLNOYWRLIFDSRN-UHFFFAOYSA-N	304.306	0.163	0	40	DCAB	
Cc1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)n1N	3486504	MHJOSYZQWOAULN-UHFFFAOYSA-N	321.362	0.438	0	40	DCAB	
O=c1[nH]c(=O)n([C@@H]2CCCO2)cc1I	4995023	ZKQGZGDTIRUECV-LURJTMIESA-N	308.075	0.450	0	40	DCAB	
Cc1ccc(C(=O)OCC(=O)NCC(=O)NC(C)C)cc1O	9515223	POGNPLZVBCYECG-UHFFFAOYSA-N	308.334	0.498	0	40	DCAB	
CC[C@H](CO)NC(=O)C(=O)NCCc1c[nH]c2ccccc12	10017690	NNCGSFIXVODEIE-GFCCVEGCSA-N	303.362	0.714	0	40	DCAB	
CSc1nc2n(n1)[C@H](c1cn(C)nc1C)C(C(N)=O)=C(C)N2	17054951	KSJCKPIUGHNAMK-SNVBAGLBSA-N	319.394	0.816	0	40	DCAB	
CCOC(=O)C1=C(COC(=O)c2ccccc2)NC(=O)NC1	18323143	YCXYAWOMVIPHRY-UHFFFAOYSA-N	304.302	0.973	0	40	DCAB	
CN(C)C(=O)[C@]1(C)CN(CC(=O)Nc2nccs2)CCO1	19747111	RYFLNGBVLCYMBO-ZDUSSCGKSA-N	312.395	0.261	0	40	DCAB	
CC1(C)[C@H]2CC[C@]1(C)C(=O)N(C[C@@H](O)CN1CCOCC1)C2=O	24983464	ZUVQPSTUHKYASO-GDZNZVCISA-N	324.421	0.491	0	40	DCAB	
CCCc1noc([C@H](C)n2cnc3c2c(=O)n(C)c(=O)n3C)n1	27775814	RTDVYUDDHCVUJL-QMMMGPOBSA-N	318.337	0.379	0	40	DCAB	
CNS(=O)(=O)c1cccc(CNC(=O)c2ccc(=O)[nH]c2)c1	32914575	IHKMXXUZVJKKMW-UHFFFAOYSA-N	321.358	0.213	0	40	DCAB	
OC[C@@H]1O[C@H](n2cnc3cc(Cl)c(Cl)cc32)[C@@H](O)[C@@H]1O	37858695	XHSQDZXAVJRBMX-USZNOCQGSA-N	319.144	0.955	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H]1C(=O)NCCc1ccc(F)cc1	40468128	XBGYNBCWFZNIGI-CYBMUJFWSA-N	314.382	0.908	0	40	DCAB	
C[C@@H](OCCCNC(=O)C[C@H]1NC(=O)NC1=O)c1ccccc1	42853185	NETZVWBDINGHHT-DGCLKSJQSA-N	319.361	0.869	0	40	DCAB	
Cn1nc(C(=O)NCCc2cnn(-c3ccccc3)c2)ccc1=O	44895427	FSIAULDGBVWIBE-UHFFFAOYSA-N	323.356	0.939	0	40	DCAB	
COC[C@H](C)NC(=O)CS(=O)(=O)c1ccc(OC)cc1	44947827	AJGVPLYXKXYLET-JTQLQIEISA-N	301.364	0.620	0	40	DCAB	
O=C1NCCN(Cc2cccnc2)[C@H]1CC(=O)N1CCCCO1	55359058	XYWLOZUEDOWYQT-AWEZNQCLSA-N	318.377	0.326	0	40	DCAB	
c1csc(CN2CCN(c3ccc4nnnn4n3)CC2)c1	57373604	SAJGDFVCBOLALJ-UHFFFAOYSA-N	301.379	0.903	0	40	DCAB	
Cc1cc(C(=O)NCC(=O)OCC2CC2)ccc1-n1cnnn1	58305208	VMIQACWWJSJXAI-UHFFFAOYSA-N	315.333	0.654	0	40	DCAB	
C[C@@H](C(=O)N1CCC[C@H](CNS(C)(=O)=O)C1)n1cccn1	61985444	COXKRJHUSVJLAN-NWDGAFQWSA-N	314.411	0.232	0	40	DCAB	
Cc1cnn([C@H](C)[C@H](C)NCc2cc(=O)n(C)c(=O)n2C)c1	69489700	GWQRXPVLKMABBF-NWDGAFQWSA-N	305.382	0.328	0	40	DCAB	
COc1cc(C)nc(N2CCN(C(=O)[C@H]3CCOC3)CC2)n1	69656312	NOZMYYMQOSKYMC-LBPRGKRZSA-N	306.366	0.479	0	40	DCAB	
CC(=O)N1CSC[C@@H]1C(=O)N1CCC[C@H]1Cn1cccn1	69742186	RPYGDAZKECNSGC-QWHCGFSZSA-N	308.407	0.796	0	40	DCAB	
Cc1cnn(CCNCCOc2ccc(S(N)(=O)=O)cc2)c1	72253107	YAYMFNYHESWQJV-UHFFFAOYSA-N	324.406	0.508	0	40	DCAB	
COCCNC(=O)Cn1nc(C)n2c(cc3ccsc32)c1=O	72334581	HONUAMDYLDIUNE-UHFFFAOYSA-N	320.374	0.782	0	40	DCAB	
CC(C)(NCC(=O)N[C@H]1CCCCNC1=O)c1nccs1	72662831	KFCNXXXQLNGWLD-JTQLQIEISA-N	310.423	0.753	0	40	DCAB	
CCCc1n[nH]c([C@H]2CN(C(=O)CCn3ccnc3)CCO2)n1	76046227	MAYZLMBHRTWKLS-GFCCVEGCSA-N	318.381	0.944	0	40	DCAB	
O=C(Nc1nnc[nH]1)[C@H]1COCC(=O)N1Cc1ccccc1	89834831	CJYOBBVOEWSWNU-LLVKDONJSA-N	301.306	0.171	0	40	DCAB	
CCCCS(=O)(=O)N1CCC(C(=O)NCCC(=O)O)CC1	95424230	DSMLJYAEEYKXCG-UHFFFAOYSA-N	320.411	0.419	0	40	DCAB	
CNC(=O)CN1c2ccccc2C(=O)N(C)[C@@H]1c1nccn1C	95962034	XKWNSEQUVLECET-HNNXBMFYSA-N	313.361	0.757	0	40	DCAB	
CC(C)Cn1cnc(S(=O)(=O)NC[C@H]2CCC[C@@H]2O)c1	95975518	CZNYOEYZLMFFEF-NEPJUHHUSA-N	301.412	0.978	0	40	DCAB	
Cn1cc(N2C[C@@H]3CN(C(=O)c4ccccn4)C[C@@H]3C2=O)cn1	96053673	MLUQBXXCCVKCFH-AAEUAGOBSA-N	311.345	0.550	0	40	DCAB	
Cc1ccnc(OC[C@]23COC[C@H]2CN(S(C)(=O)=O)C3)n1	96111020	GMMSHHXCBWAIJT-YPMHNXCESA-N	313.379	0.072	0	40	DCAB	
CN1CC(=O)N(c2cccc(F)c2)C[C@@]12CCN(CCO)C2	96237884	WRQRPOOFDYAMEP-INIZCTEOSA-N	307.369	0.541	0	40	DCAB	
CN(C)C(=O)CN1C[C@H]2CN(Cc3ccncc3)C(=O)[C@H]2C1	96245135	SUQAVRKRFQCRBX-KBPBESRZSA-N	302.378	0.060	0	40	DCAB	
O=C(NCc1ccccc1)[C@@H]1CCS(=O)(=O)[C@@H]2CNC[C@@H]21	96251081	DGXSVFRDKVPSQZ-MGPQQGTHSA-N	308.403	0.326	0	40	DCAB	
NC(=O)N1CCCN(C(=O)COCCc2ccccc2)CC1	97001412	IHHNKHLDEVMAGP-UHFFFAOYSA-N	305.378	0.859	0	40	DCAB	
COC(=O)[C@H]1[C@@H]2C=C[C@]3(CN(CCCOC(C)C)C(=O)[C@H]13)O2	102812144	QUBYIAGDCXXOFL-WFGGJUAMSA-N	309.362	0.757	0	40	DCAB	
Cn1cc(NC(=O)C(=O)N2CCCC[C@H]2c2ncc[nH]2)cn1	126379077	XKHFTJRQDXDJRY-NSHDSACASA-N	302.338	0.836	0	40	DCAB	
CN1CCN(NC(=O)c2ccnc(O[C@@H]3CCOC3)c2)CC1	245174545	YRNMXCKFSBSQAD-CYBMUJFWSA-N	306.366	0.142	0	40	DCAB	
CNC(=O)[C@H]1CN(C(=O)Cc2ccsc2)Cc2cncn21	247950511	LSUAWQYJPHOZKN-GFCCVEGCSA-N	304.375	0.817	0	40	DCAB	
CCS(=O)(=O)CCN1Cc2ccnn2[C@@H](CCN(C)C)C1	248088370	DZSQGUWDQDSCDG-AWEZNQCLSA-N	314.455	0.626	0	40	DCAB	
Cc1cc(CCC(=O)N(C)C)nc([C@@H]2CCCN(CCO)C2)n1	257204613	AVNDMHAIXVOINC-CQSZACIVSA-N	320.437	0.978	0	40	DCAB	
CNc1cc([C@H]2CCCN(C(=O)CCn3cnnn3)C2)ccn1	257227998	FRXQXGDPZJGZRB-ZDUSSCGKSA-N	315.381	0.906	0	40	DCAB	
O=C(CCn1ccnc1)N1CCO[C@H](CCc2ccncn2)C1	257234855	GVJGKWPANTVHEO-OAHLLOKOSA-N	315.377	0.923	0	40	DCAB	
Cc1cccnc1CN1C[C@@H](O)[C@H](NC(=O)c2cnccn2)C1	257264193	LTHHUYLAZQYYRF-HUUCEWRRSA-N	313.361	0.155	0	40	DCAB	
Cc1cc(O)nc([C@@H]2CN(C(=O)c3cn(C)cn3)CCO2)n1	257343660	ZTXJFYINOVBVGX-NSHDSACASA-N	303.322	0.438	0	40	DCAB	
CCC[C@H]1CN(C(=O)c2cn[nH]c2)CCN1C(=O)c1cn[nH]c1	332123500	XFZHJNCHHAFRSV-ZDUSSCGKSA-N	316.365	0.900	0	40	DCAB	
CC(=O)NC[C@H]1CN([C@@H](C(=O)O)c2ccccc2C)CCO1	566359321	HTYFEYPKIBCMNW-DZGCQCFKSA-N	306.362	0.958	0	40	DCAB	
O=C(NC1CC1)C1=NO[C@@H]2CN(C(=O)Cc3ccccn3)C[C@H]12	585108993	LRJPEYCNHXMQBF-QWHCGFSZSA-N	314.345	0.116	0	40	DCAB	
CC(C)CN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)Cc1ccncc1	585287691	AYNOEDVTBHYQEM-INMHGKMJSA-N	322.405	0.477	0	40	DCAB	
O=C(C1CCOCC1)N1CCOC[C@@H](Cc2cncnc2)C1	607855164	SLNJDVVTAINUCA-AWEZNQCLSA-N	305.378	0.921	0	40	DCAB	
CS(=O)(=O)N1C[C@@H]2CCN(C(=O)c3cccs3)[C@@H]2C1	1565542133	TXRJJJIYUAPISQ-VHSXEESVSA-N	300.405	0.854	0	40	DCAB	
CC(C)c1noc(CN2CCO[C@@H](C(=O)N3CCOCC3)C2)n1	1889119426	BHCDXAKLIIOZAJ-GFCCVEGCSA-N	324.381	0.253	0	40	DCAB	
CCn1nnc(NC(=O)c2cc(OC)c(OC)c(OC)c2)n1	557542	MRSLSKDURZDFCB-UHFFFAOYSA-N	307.310	0.971	0	40	DCAB	
CCn1cc(NC(=O)c2nn(C)c(C)c2Cl)c(C(N)=O)n1	2781350	SKIASEVAUZMOLA-UHFFFAOYSA-N	310.745	0.950	0	40	DCAB	
CC(=O)N[C@@H](CCS(C)(=O)=O)C(=O)Nc1cccc(C)c1	4107517	XZPAYVFPBIHWBX-ZDUSSCGKSA-N	312.391	0.873	0	40	DCAB	
NC(=O)C[C@H](Nc1ncc2c(n1)-c1ccccc1OC2)C(=O)O	6582871	YWIIMIOORXJSDO-JTQLQIEISA-N	314.301	0.777	0	40	DCAB	
O=C1NC2=C(C(=O)N(CCCO)C2)[C@H](c2ccc(O)cc2)N1	9317385	JEKFNMOONKHJKI-ZDUSSCGKSA-N	303.318	0.225	0	40	DCAB	
Cc1nc2c(c(NCCCN3CCOCC3)n1)CN(C)CC2	19286265	KKIUCKGFNKFILT-UHFFFAOYSA-N	305.426	0.907	0	40	DCAB	
CC(C)NC(=O)CNC(=O)[C@H]1CC(=O)N(c2ccccc2)C1	32097260	YXIFHTGTEVBIPS-LBPRGKRZSA-N	303.362	0.680	0	40	DCAB	
COC(=O)c1cccc(N2C(=O)C[C@H]3CS(=O)(=O)C[C@@H]32)c1	32912393	OUARLAIHPNFTGS-JQWIXIFHSA-N	309.343	0.623	0	40	DCAB	
O=C(C[C@@H]1CSc2nc3c(c(=O)n21)CCC3)N1CCOCC1	38756112	DFFOVVWWFWLEKY-SNVBAGLBSA-N	321.402	0.628	0	40	DCAB	
NC(=O)[C@@H]1CC(=O)Nc2nc(Nc3ccc(F)cc3)[nH]c(=O)c21	40399793	WIXOQNHQWRBBAG-MRVPVSSYSA-N	317.280	0.564	0	40	DCAB	
O=C1NC(=O)[C@@H](CC(=O)N2CCO[C@@H](c3ccc(F)cc3)C2)N1	44709524	SGOLMBGXUZZXPI-VXGBXAGGSA-N	321.308	0.324	0	40	DCAB	
Cc1nn(C)c(Cl)c1C(=O)NC[C@H]1CCS(=O)(=O)C1	44722742	JTFQINNZRMVVGB-MRVPVSSYSA-N	305.787	0.546	0	40	DCAB	
O=C1CC[C@H](C(=O)NCCc2ccc3c(c2)OCCO3)CN1	47707641	XVPVCXFFEHMKII-LBPRGKRZSA-N	304.346	0.643	0	40	DCAB	
CCOC(=O)CCS(=O)(=O)N1CCC(C(=O)OC)CC1	49064429	LXFLYBQBUZCYNF-UHFFFAOYSA-N	307.368	0.154	0	40	DCAB	
CN(Cc1nc(C(=O)O)cc(=O)[nH]1)S(=O)(=O)c1ccccc1	49470194	WSGGVJYXUFBBIT-UHFFFAOYSA-N	323.330	0.289	0	40	DCAB	
c1cc2nnnn2nc1N(C[C@H]1CCCO1)C[C@H]1CCCO1	52314533	YSXFBORGAOYMEV-VXGBXAGGSA-N	304.354	0.684	0	40	DCAB	
O=C(NCCN1CCN(c2ccccc2)CC1)C(=O)NC1CC1	56997760	RZLYUDIKPBETPO-UHFFFAOYSA-N	316.405	0.203	0	40	DCAB	
C[C@@H](NC(=O)c1cccs1)C(=O)N[C@H](C)C(=O)N1CCCC1	58311248	XMUOSFFOIQUWFL-GHMZBOCLSA-N	323.418	0.994	0	40	DCAB	
COC(=O)C1=C2C(=O)NCCN2C(=O)N[C@@H]1c1ccccc1	58420679	QFGKOHTYZJYVLJ-LLVKDONJSA-N	301.302	0.310	0	40	DCAB	
Cc1nn(C)c(N(C)C)c1CNC[C@H]1CCS(=O)(=O)C1	69329502	QMDIJUMZMLTTPT-LLVKDONJSA-N	300.428	0.319	0	40	DCAB	
CNC(=O)NC(=O)CSc1nncn1-c1ccc(OC)nc1	69631189	BMQWNCQEJFQGEU-UHFFFAOYSA-N	322.350	0.219	0	40	DCAB	
COC(CNC(=O)[C@@H]1COCC(=O)N1Cc1ccccc1)OC	70641326	IYPUFJNGVRSOCP-ZDUSSCGKSA-N	322.361	0.149	0	40	DCAB	
Cc1ccc(=O)n(CC(=O)N2CCC[C@@H](n3cncn3)C2)n1	72235129	CRRIWUNUNYLZME-GFCCVEGCSA-N	302.338	0.007	0	40	DCAB	
CCN1CCN(C(=O)c2ccc(-c3nnnn3C)cc2)CC1	72239335	CSAFWSKIORVBHE-UHFFFAOYSA-N	300.366	0.655	0	40	DCAB	
O[C@@H](CNC[C@@H]1CCCN1c1cccnn1)Cn1cccn1	72267400	JUNUMULWZGFFBE-KBPBESRZSA-N	302.382	0.293	0	40	DCAB	
CC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)N[C@@H](C)CO)cc1	95349454	WPZVNAPXARJXAS-MNOVXSKESA-N	314.407	0.874	0	40	DCAB	
Cc1ccccc1OCC(=O)N1CCN([C@@H]2CCOC2=O)CC1	95394259	OPYOAGNSPOORDK-CQSZACIVSA-N	318.373	0.834	0	40	DCAB	
CN(C)C[C@H]1CO[C@@]2(COCCN(S(=O)(=O)C3CC3)C2)C1	96051963	WNJRAANABOXWLF-JSGCOSHPSA-N	318.439	0.148	0	40	DCAB	
CCc1nn(C)c(CC)c1S(=O)(=O)N1CCC[C@H]1CN	97234920	ICEMQYHOQFLPRO-JTQLQIEISA-N	300.428	0.657	0	40	DCAB	
O=C(O)c1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C(=O)O)cc1	100352355	VQBGKKRSOPBMSU-YFKTTZPYSA-N	303.270	0.978	0	40	DCAB	
CC1(C)[C@@H](OC[C@H](O)CN(CCO)CCO)[C@]2(C)CC[C@@H]1C2	100831843	DDMGCGGKEMYWRP-KCYZZUKISA-N	315.454	0.865	0	40	DCAB	
C[C@@H](O)CNc1c(N2CCN(c3ccccc3)CC2)c(=O)c1=O	101698867	NUTHQPDZLNWBTE-GFCCVEGCSA-N	315.373	0.402	0	40	DCAB	
CN(C)C(=O)N1CCC2(CC1)O[C@@H](C(=O)O)Cn1ccnc12	104792238	KGNIPKYGCMGLEZ-SNVBAGLBSA-N	308.338	0.339	0	40	DCAB	
O=C(NC[C@H]1CCOC1)N[C@@H]1CCCN(c2ncccn2)C1	106568079	QJKQLOCKBRRYSA-CHWSQXEVSA-N	305.382	0.781	0	40	DCAB	
C[C@@]1(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)CCS(=O)(=O)C1	217990427	YEHHJPKSHIPXOT-AHMQBVQWSA-N	313.375	0.203	0	40	DCAB	
NC(=O)CN1C[C@@H](c2ccccc2F)[C@@]2(CCCC(=O)N2)C1	257256017	KJTIFZPWSHGZSQ-BLLLJJGKSA-N	305.353	0.749	0	40	DCAB	
CN(C)c1nccnc1[C@H]1CN(C(=O)Cn2ccnc2)CCO1	257322253	WFEXIBSIOUHZED-GFCCVEGCSA-N	316.365	0.339	0	40	DCAB	
CN1CCN(C(=O)CCc2cc(Cl)no2)C[C@H](C(N)=O)C1	257342398	ZOJZSDWVFOQRNJ-SECBINFHSA-N	314.773	0.136	0	40	DCAB	
O=S1(=O)N[C@@H]2CN(C3CCOCC3)C[C@@H]2Oc2ccccc21	514289263	GYWUECRWYDJXSV-OCCSQVGLSA-N	324.402	0.589	0	40	DCAB	biogenic,in-vitro
CC[C@]1(C(=O)O)CCCN1S(=O)(=O)c1c(N)noc1C	516930019	ADDMYENPDYDMHM-LLVKDONJSA-N	303.340	0.583	0	40	DCAB	
CN(C)c1ncc(CN[C@@]2(CO)COc3ccccc3C2)cn1	527769935	SUAFLUCCXQKHNN-KRWDZBQOSA-N	314.389	0.998	0	40	DCAB	
C[C@H](OC[C@@H]1CCCO1)C(=O)Nc1ccn([C@H]2CCNC2)n1	547691695	NGPUPIFZLISNFK-AVGNSLFASA-N	308.382	0.940	0	40	DCAB	
CN(C(=O)c1c(F)cccc1Cl)[C@@H]1COC[C@@H](O)[C@H]1O	585286575	MAYHOUACMZXIHT-FOGDFJRCSA-N	303.717	0.672	0	40	DCAB	
O=C1[C@@H]2C[C@H]2C(=O)N1C1CN(S(=O)(=O)c2cccs2)C1	585388706	XXRGUSQAVFISTE-RKDXNWHRSA-N	312.372	0.126	0	40	DCAB	
O=C(NC1CC1)[C@@H]1CN(c2cc(=O)n3ccccc3n2)CCO1	1888856875	RSFCDARFNYSJJM-LBPRGKRZSA-N	314.345	0.178	0	40	DCAB	
O=C(COc1ccccc1)NN1C(=O)[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C1=O	408040	AMNGUFLBATWEBG-XCCSTKFXSA-N	314.297	0.035	0	40	DCAB	
CC(C)[C@H](NC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O	536508	NNWUZDTWYYJOFR-JTQLQIEISA-N	315.351	0.565	0	40	DCAB	
CCOC(=O)N1CCN(C(=O)CSc2nncn2C)CC1	4263040	QTQMNXSINRNNIF-UHFFFAOYSA-N	313.383	0.208	0	40	DCAB	
COC(=O)C[C@H]1C(=O)NCCN1c1ncnc2sccc12	7002786	HTSXGQNUPFJOPB-VIFPVBQESA-N	306.347	0.559	0	40	DCAB	
CC(C)(C)NC(=O)NC(=O)CSc1n[nH]c(=O)n1C1CC1	8213199	ZLHLFPQZUANYDL-UHFFFAOYSA-N	313.383	0.623	0	40	DCAB	
O=C(CSc1nnc([C@H]2CCS(=O)(=O)C2)o1)NC1CC1	8261804	ZWBMWSTXHJGXNS-ZETCQYMHSA-N	317.392	0.342	0	40	DCAB	
COC(=O)CNC(=O)CSc1nnc(C2CC2)n1C1CC1	12983110	XWZCUFKQPBXNLU-UHFFFAOYSA-N	310.379	0.872	0	40	DCAB	
COC[C@@H](C)NC(=O)CN(C)S(=O)(=O)c1ccc(C)cc1	16309305	KNGSXWOSORUSLZ-GFCCVEGCSA-N	314.407	0.767	0	40	DCAB	
Cc1ccc(S(=O)(=O)N(C)C[C@H](O)CNC(C)C)cc1	31903753	CRQULWQERGQJDX-CYBMUJFWSA-N	300.424	0.974	0	40	DCAB	
O=S1(=O)CC[C@@H](S(=O)(=O)n2cnc3ccccc32)C1	35289650	JZMSNHONQHOXRX-SECBINFHSA-N	300.361	0.401	0	40	DCAB	
COCCNC(=O)C[C@@H]1CSc2nc3c(c(=O)n21)CCC3	38756162	XMEKNGGAXZTXFX-SECBINFHSA-N	309.391	0.532	0	40	DCAB	
COCCNC(=O)C[C@H]1CSc2nc3c(c(=O)n21)CCC3	38756164	XMEKNGGAXZTXFX-VIFPVBQESA-N	309.391	0.532	0	40	DCAB	
CCCn1nc(C(=O)N2CCC[C@H]2C(=O)N(C)C)ccc1=O	42008983	HULVFBQLQGNUAR-LBPRGKRZSA-N	306.366	0.346	0	40	DCAB	
Cc1nnc(CNC(=O)[C@@H](C)n2nnc3ccccc3c2=O)o1	42382867	YENIFWJASFSVLW-MRVPVSSYSA-N	314.305	0.360	0	40	DCAB	
CN(C)C(=O)N1CCC(C(=O)NCCNc2ncccn2)CC1	52776037	ICMSJJRYRKBDJT-UHFFFAOYSA-N	320.397	0.398	0	40	DCAB	
O=C(NCc1nnc2ccccn12)c1ccnc(-n2cncn2)c1	54705693	KZVNTKOAXVKPKZ-UHFFFAOYSA-N	320.316	0.635	0	40	DCAB	
CCCn1nnnc1CN1CCC(c2ccnn2CCO)CC1	58355040	XLUIMDIFIRSTMT-UHFFFAOYSA-N	319.413	0.652	0	40	DCAB	
C[C@@H](NC(=O)c1sccc1NC(=O)c1ccncc1)C(N)=O	65520611	RBUPQWVQZQCHEU-MRVPVSSYSA-N	318.358	0.999	0	40	DCAB	
C[C@H]1CN=C(N2CCN(C(=O)c3cnn(C)c3N)CC2)S1	95993025	XUECJQHOMRWBJU-VIFPVBQESA-N	308.411	0.251	0	40	DCAB	
O=C(NCC1CC1)[C@H]1CN(c2ncc(F)cn2)C[C@H]2OCC[C@H]21	96041121	XUIRGUGDFUPHIM-MELADBBJSA-N	320.368	0.983	0	40	DCAB	
CCS(=O)(=O)N1CCC[C@]2(CCN(c3cncnc3)C2=O)C1	96048730	BBEXFTJZPNMCHW-AWEZNQCLSA-N	324.406	0.645	0	40	DCAB	
Cc1nc(NC[C@H]2CCCO2)cc(C(=O)N2CCOCC2)n1	96182819	FGGAZEKAIHUTLV-GFCCVEGCSA-N	306.366	0.848	0	40	DCAB	
CC(=O)N1CC[C@H]2N(C(C)=O)CC[C@@]2(C(=O)N2CCCC2)CC1	96263598	UGKWGCVCZJRZSI-WBVHZDCISA-N	321.421	0.858	0	40	DCAB	
O=S1(=O)CC[C@H](N(CCO)CC2=Cc3ccccc3OC2)C1	97032510	RXJZQQZMCVKELP-HNNXBMFYSA-N	323.414	0.944	0	40	DCAB	
COC(=O)C1=NN(N=O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12	101022425	NKXLTYSZOUSQJX-KOLCDFICSA-N	316.273	0.066	0	40	DCAB	
Cc1ccc(N2C[C@H]3CN(C(=O)c4cnccn4)C[C@H]3C2)nn1	107196648	AORNGTDMAZXZDI-BETUJISGSA-N	310.361	0.783	0	40	DCAB	
CN(C)C(=O)CN1CC[C@H]2CN(c3nccs3)C[C@H]2C1=O	107254328	RSMJGEAQSOQXMJ-WDEREUQCSA-N	308.407	0.516	0	40	DCAB	
Cn1cc(CN2CCC3(CC(NS(=O)(=O)C4CC4)C3)C2)cn1	108534800	GOUUTTKHOFCXCM-UHFFFAOYSA-N	324.450	0.856	0	40	DCAB	
C[C@H]1COCCN1[C@H](C)CNC(=O)N1CC[C@@H](CN(C)C)C1	195570422	HNWKSRUFXALGBP-ILXRZTDVSA-N	312.458	0.689	0	40	DCAB	
C[C@H](Oc1ccc2c(c1)OCO2)C(=O)NCCC(=O)N(C)C	223291943	QWFVCGGBTJCDPR-JTQLQIEISA-N	308.334	0.777	0	40	DCAB	
CCOc1cc(C(N)=O)ccc1OCC(=O)N1CCOCC1	226360699	GAWGVRYTZIQMES-UHFFFAOYSA-N	308.334	0.422	0	40	DCAB	
CC(=O)N1C[C@H]2OC[C@H](CNS(=O)(=O)c3ccccc3)[C@H]2C1	247968806	XVSJMUVZUUPZTG-NWANDNLSSA-N	324.402	0.458	0	40	DCAB	
Cc1cc(C(=O)N2CCC(C)(C(N)=O)CC2)n2nccc2n1	257277828	NZPZIFRFOAANJM-UHFFFAOYSA-N	301.350	0.765	0	40	DCAB	
CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)NC)cc1	409196562	WDASFKXRYIGHSO-JTQLQIEISA-N	300.380	0.888	0	40	DCAB	
CCOC(=O)c1cnc(N[C@@H](CO)CN2CCOCC2)nc1C	521398673	YGLSAWQCYMGDLE-GFCCVEGCSA-N	324.381	0.067	0	40	DCAB	
CN(c1ncnc2[nH]ccc12)C1CN(c2ccc3nncn3n2)C1	585592727	PQPANORYOYWQHZ-UHFFFAOYSA-N	321.348	0.721	0	40	DCAB	
Cn1cccc(C(=O)N2CCC(Oc3nncs3)CC2)c1=O	828185487	XXUYTWHUJABRTK-UHFFFAOYSA-N	320.374	0.920	0	40	DCAB	
CS(=O)(=O)N1CCO[C@@H]2CN(C(=O)c3cccs3)C[C@H]21	1565542260	HKLGCGONXQRCFU-NXEZZACHSA-N	316.404	0.233	0	40	DCAB	
Cn1c2c(ccc1=O)C[C@H](NC(=O)Cn1ccccc1=O)CC2	1614934603	WRGOYQJGONIIOZ-CYBMUJFWSA-N	313.357	0.221	0	40	DCAB	
CC(=O)N1CCN(C(=O)CO)C[C@@H](COc2ccccc2)C1	1848355109	CDMYGLMJCNESFY-AWEZNQCLSA-N	306.362	0.365	0	40	DCAB	
Cc1cc(C(=O)N2CCO[C@@H](c3nc(C)cn3C)C2)nc(O)n1	2037677823	ZJJQHZKDEZVMEE-GFCCVEGCSA-N	317.349	0.746	0	40	DCAB	
O=C(C1CN(c2ncnc3c2CCCC3)C1)N1CCOCC1	2298183892	VOJXXVNJUVGNOR-UHFFFAOYSA-N	302.378	0.650	0	40	DCAB	
Cc1ncc2c(c1O)[C@@H](c1c(O)n(C)c(S)nc1=O)OC2	487690	LOJBTEPBIJNKJX-JTQLQIEISA-N	307.331	0.803	0	40	DCAB	biogenic
Cc1cccn2c(=O)nc(SCC(=O)N3CCOCC3)nc12	4503997	WZSDDRFAOVCOPB-UHFFFAOYSA-N	320.374	0.349	0	40	DCAB	
CCCn1c(N)c(C(=O)CN2C[C@@H](C)C[C@@H](C)C2)c(=O)[nH]c1=O	7811121	FKBOQHZGVFLNOH-PHIMTYICSA-N	322.409	0.689	0	40	DCAB	
CC(=O)N1CCN(c2ncnc3c2nnn3-c2ccccc2)CC1	9823807	FLGKOKRQYFLJCJ-UHFFFAOYSA-N	323.360	0.879	0	40	DCAB	
COCCNC(=O)[C@@H]1CC(c2ccc(OC)c(OC)c2)=NO1	12848231	RBVUVOCKFHBACP-AWEZNQCLSA-N	308.334	0.959	0	40	DCAB	
COC(=O)[C@@H]1C[C@H](C2CCN(S(C)(=O)=O)CC2)N(C)C1	19587779	BKFSDAWHFIXDMJ-VXGBXAGGSA-N	304.412	0.151	0	40	DCAB	
CS(=O)(=O)NCCCNC(=O)c1ccn(-c2ccccc2)n1	33013441	UUUSJBIIJVIMEB-UHFFFAOYSA-N	322.390	0.541	0	40	DCAB	
CS(=O)(=O)N[C@H]1CCCN(C(=O)[C@H](N)c2ccccc2)C1	37811542	MZIMITCXMMJJKL-QWHCGFSZSA-N	311.407	0.227	0	40	DCAB	
CN(C(=O)NCC1(N(C)C)CCCC1)[C@@H]1CCS(=O)(=O)C1	44966436	KRNIHDJKKHRWPM-GFCCVEGCSA-N	317.455	0.689	0	40	DCAB	
Cc1ccc2nnc(C(=O)N[C@H]3CCS(=O)(=O)C3)nc2c1	46088612	JOSAZNQWHBJJGL-VIFPVBQESA-N	306.347	0.250	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)N[C@@H]1CCOc2ccccc21	47595148	MIPLVTJPPIPAER-CMPLNLGQSA-N	310.375	0.997	0	40	DCAB	
O=C(NC[C@H](O)COc1cccc(F)c1)c1ccc[n+]([O-])c1	56671290	QFHUDYBAJPYNLP-ZDUSSCGKSA-N	306.293	0.629	0	40	DCAB	
CCCc1noc([C@H](C)N2CCN(CC(=O)N(C)C)CC2)n1	58218865	UZOUUVPMFVBNLU-LBPRGKRZSA-N	309.414	0.789	0	40	DCAB	
CC(C)[C@H](C)NC(=O)C1CCN([C@H](C)C(=O)NC(N)=O)CC1	58296617	UECYOFMJUMCZHC-WDEREUQCSA-N	312.414	0.443	0	40	DCAB	
O=C(CNC(=O)NC[C@@H]1CCCO1)NCCc1ccccc1	58478755	LWMJUSHPZAYEKL-AWEZNQCLSA-N	305.378	0.824	0	40	DCAB	
CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1	65543214	UMWULRALPRKUCB-UHFFFAOYSA-N	324.402	0.768	0	40	DCAB	
CC(=O)N[C@@H](C(=O)NCCc1nnc2ccccn12)C(C)C	65590870	HCWKKCVZXFDCLR-CQSZACIVSA-N	303.366	0.549	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CSC[C@@H]1C(=O)N(C)C(C)C	69415783	SODMSELBIFFUHO-LLVKDONJSA-N	323.484	0.815	0	40	DCAB	
Cc1cnn([C@H](C)[C@@H](C)NCc2cc(=O)n(C)c(=O)n2C)c1	69489697	GWQRXPVLKMABBF-VXGBXAGGSA-N	305.382	0.328	0	40	DCAB	
COC(=O)c1cccc(OS(=O)(=O)c2c[nH]ccc2=O)c1	71921870	ARBMEMOPAMHGOD-UHFFFAOYSA-N	309.299	0.929	0	40	DCAB	
CN1C(=O)CO[C@@H](C(=O)NCCCO)[C@@H]1c1cccc(F)c1	72241745	XXSPPEVCEZCFFH-UONOGXRCSA-N	310.325	0.223	0	40	DCAB	
C[C@@H]1c2cccn2CCN1C(=O)CNC(=O)C1CCOCC1	89941531	XYYWPSDMIFOQII-GFCCVEGCSA-N	305.378	0.934	0	40	DCAB	
C[C@H](C(=O)N(C)C1CC(O)C1)S(=O)(=O)c1ccc(F)cc1	95940296	LAFHXHTVAPWYNN-OIKLOGQESA-N	315.366	0.970	0	40	DCAB	
COCC(=O)N1CCC2(CC1)CN(c1ccccn1)CCO2	96159007	ZTLDLOYCIJLFLI-UHFFFAOYSA-N	305.378	0.926	0	40	DCAB	
COCC(=O)N[C@H]1CCc2c(ccc(=O)n2CCN(C)C)C1	96189652	HHAPAKSKPRRYOT-ZDUSSCGKSA-N	307.394	0.030	0	40	DCAB	
CCC1=N[C@@]2(CC[C@@H]3CN(S(C)(=O)=O)C[C@@H]32)C(=O)N1CC	96261622	NUTQMLYZNBDDDS-UHIISALHSA-N	313.423	0.697	0	40	DCAB	
C[C@@H]1C(=O)NCCN1C(=O)c1cc(Br)cn1C	105324932	JULRXKUXVLRFJT-SSDOTTSWSA-N	300.156	0.748	0	40	DCAB	
CCC[C@H](C)NC(=O)[C@@H]1CCCN([C@H](C)C(=O)NC(N)=O)C1	106758658	JGCBMWVWAAZEQD-QJPTWQEYSA-N	312.414	0.587	0	40	DCAB	
COCCNC(=O)[C@@H]1CCC(=O)N1Cc1ccc2c(c1)OCO2	223354349	ZCXNYGPHAZBMIG-LBPRGKRZSA-N	320.345	0.669	0	40	DCAB	
Cn1ccnc1S(=O)(=O)C1CN(C(=O)[C@H]2CC=CCC2)C1	225678094	PCAYRTMYEWWJHJ-NSHDSACASA-N	309.391	0.761	0	40	DCAB	
O=S(=O)(C1CCCCC1)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257221526	DPKUVSRHWJQEQK-ZIAGYGMSSA-N	318.439	0.026	0	40	DCAB	
CN1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)C[C@H](C(N)=O)C1	257289094	PWYUZNSAVNKBBD-LLVKDONJSA-N	318.352	0.796	0	40	DCAB	
CNC(=O)[C@@]1(C)CN(C(=O)c2cc(C)c(C)nc2O)CCO1	257316258	VEVPNNOVRCRRFZ-OAHLLOKOSA-N	307.350	0.381	0	40	DCAB	
CN1CCN(C(=O)Cn2cccnc2=O)C[C@@H]1c1ccccc1	257322275	WFHJDRYTKDQFPO-OAHLLOKOSA-N	312.373	0.759	0	40	DCAB	
CNC(=O)[C@H]1CN(Cc2ncccc2C)CCN(C(C)=O)C1	257341833	ZMCYAJJKWLLJDP-AWEZNQCLSA-N	304.394	0.416	0	40	DCAB	
CCN1CCC[C@H]1CNC(=O)C(=O)NCc1ccccc1OC	298094422	IUNJUSANADQCKX-AWEZNQCLSA-N	319.405	0.912	0	40	DCAB	
Cc1cn2nc(N[C@H]3CCN(C(=O)c4ccon4)C3)ccc2n1	570833887	JTKSKVPCMIZRLB-NSHDSACASA-N	312.333	1.352	0	40	DCAB	
CN([C@H]1CCN(c2cc(=O)n3ccccc3n2)C1)S(C)(=O)=O	1888853685	NMKWGXLPWHXVLK-NSHDSACASA-N	322.390	0.165	0	40	DCAB	
O=C(CN1CCC[C@@H](NS(=O)(=O)C2CC2)C1)N1CCCC1	2086861326	DYCBHZXTQGIHFD-GFCCVEGCSA-N	315.439	0.155	0	40	DCAB	
O=C(NCCNS(=O)(=O)c1cccc2nonc12)C1CC1	12391602	ZQNHLYOBXQGYAF-UHFFFAOYSA-N	310.335	0.027	0	40	DCAB	
Cc1ccc(NC(=O)CSc2nncc(=O)n2N)c(C)c1	4338056	WHPBBPTVHREUPC-UHFFFAOYSA-N	305.363	0.700	0	40	DCAB	
C[C@@H](NC(=O)N1CCN(S(C)(=O)=O)CC1)c1ccccn1	43181489	GDIGYRSHTLMVSS-LLVKDONJSA-N	312.395	0.429	0	40	DCAB	
COC(=O)[C@H](C)NC(=O)c1ccc(S(=O)(=O)C(F)F)cc1	8277319	FPRFKZFXVDBLPR-ZETCQYMHSA-N	321.301	0.974	0	40	DCAB	
COC(=O)C[C@H]1C(=O)NCCN1C(=O)Cc1ccc(OC)cc1	25033538	KFUFMOZIAFVCHL-ZDUSSCGKSA-N	320.345	0.128	0	40	DCAB	
CCCCCN(C(=O)NC(=O)NCCOC)S(C)(=O)=O	3215031	QXBYOMFVBAOHAL-UHFFFAOYSA-N	309.388	0.504	0	40	DCAB	
CCN1C(=O)C[C@@H](N2CCN(c3cc(C)nc(C)n3)CC2)C1=O	103462968	WAUOPYJPQAACKF-CYBMUJFWSA-N	317.393	0.363	0	40	DCAB	
CN(C)C(C)(C)CNC(=O)Cn1cnc2ccc(F)cc2c1=O	44908672	WCXBCICOFZJXBZ-UHFFFAOYSA-N	320.368	0.992	0	40	DCAB	
CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)NCCS(C)(=O)=O	56015291	YVVOOKDVLPEVTE-SNVBAGLBSA-N	320.411	0.547	0	40	DCAB	
NC(=O)c1ccc(NC(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)O)cc1	102331199	HUZGLMDYNJJDJB-YFKTTZPYSA-N	304.302	0.602	0	40	DCAB	
Cc1noc(C)c1C(=O)N1CCC[C@H](NS(C)(=O)=O)C1	29192787	ADCVAOKVENAPMA-JTQLQIEISA-N	301.368	0.445	0	40	DCAB	
C[C@@H](O)CNC(=O)C(=O)NCC1(c2ccccc2)CCOCC1	20717610	FZWOTHWFBYQYEL-CYBMUJFWSA-N	320.389	0.348	0	40	DCAB	
CN(c1ncnc2[nH]cnc12)[C@H]1CCN(CC(F)(F)F)C1=O	95431084	GJPSIBUIOGRXSH-ZETCQYMHSA-N	314.271	0.952	0	40	DCAB	
C[C@@H](Cn1ccnc1)NC(=O)CN1C(=O)COc2ccccc21	65400266	RAWLFDHQVBVZOT-LBPRGKRZSA-N	314.345	0.813	0	40	DCAB	
C[C@H](Cn1ccnc1)NC(=O)CN1C(=O)COc2ccccc21	65400267	RAWLFDHQVBVZOT-GFCCVEGCSA-N	314.345	0.813	0	40	DCAB	
CC(=O)N1CCOC[C@H]1C(=O)NC[C@@H]1Cc2ccccc2O1	95440937	WWHAOSXDHQJDHS-KBPBESRZSA-N	304.346	0.354	0	40	DCAB	
CC(C)c1nnc2n1C[C@H](NC(=O)CN1CSCC1=O)CC2	65539102	RTULNLRWEQCUGL-SNVBAGLBSA-N	323.422	0.365	0	40	DCAB	
COc1ccc(C(=O)NC(=O)CSc2n[nH]c(N)n2)cc1	6441466	XFYMWAUQTCKEKF-UHFFFAOYSA-N	307.335	0.444	0	40	DCAB	
COc1ccccc1N1C[C@H](C(=O)NN2CCOCC2)CC1=O	9516217	PRLUHBCLCYJMIC-GFCCVEGCSA-N	319.361	0.412	0	40	DCAB	
O=C(O)c1ccc(C(=O)N[C@@H]2CCCS(=O)(=O)C2)s1	69145864	RUWQBDXZZHLTFR-SSDOTTSWSA-N	303.361	0.753	0	40	DCAB	
O=C(CCCn1cncn1)N1CCC[C@@H](N2CCNC2=O)C1	71841671	DHHSCYGVRXXYMH-GFCCVEGCSA-N	306.370	0.075	0	40	DCAB	
COC(=O)[C@@](C)(COc1ccccc1)NS(=O)(=O)N(C)C	69442725	JXKYEDCBLMSUEH-CYBMUJFWSA-N	316.379	0.393	0	40	DCAB	
O=C(CN1CCC[C@@H](O)C1)N1CCN(c2ccccn2)CC1	71874806	JULSMHNYYGPZJM-CQSZACIVSA-N	304.394	0.187	0	40	DCAB	
CC[C@@H]1CN(CC(=O)Nc2cc(C)nn2C)CCN1CCOC	69842231	KWTREASHLPZKOX-CQSZACIVSA-N	323.441	0.710	0	40	DCAB	
COc1c([C@@H]2CCCN2CCCS(N)(=O)=O)c(C)nn1C	72253813	ANVZHRGSAUPWQB-NSHDSACASA-N	316.427	0.553	0	40	DCAB	
C[C@]12CCC(=O)N1[C@H](C(=O)N[C@@H]1CCc3nccn3C1)CS2	97197769	SOGIEMALIOTPKM-ZETOZRRWSA-N	320.418	0.768	0	40	DCAB	
COCCN(Cc1ccccn1)C(=O)[C@@H]1CCN(C)C(=O)C1	95954467	CBIJJRVURWJWJU-CYBMUJFWSA-N	305.378	0.925	0	40	DCAB	
CC(C)NC(=O)NC(=O)[C@@H](C)N1CCN([C@H]2CCOC2)CC1	89885271	LYTLRHCRUYQJOK-OLZOCXBDSA-N	312.414	0.016	0	40	DCAB	
COc1ccc(CCNC(=O)CN2CCN(C)C[C@@H]2C)cc1	89939054	QJOAEXITUDLBGH-AWEZNQCLSA-N	305.422	0.990	0	40	DCAB	
CCc1nc(CNS(=O)(=O)c2c[nH]nc2C)ccc1C(=O)O	547561975	LNZJULCTVFOISM-UHFFFAOYSA-N	324.362	0.852	0	40	DCAB	
CC(=O)N1CCOC[C@@]2(CC[C@H](CNCc3ccncc3)O2)C1	306131277	JZXDOBCPBIRXKS-IAGOWNOFSA-N	319.405	0.968	0	40	DCAB	
O=C(O)c1cc(S(=O)(=O)NC2CC2)ccc1NCCCO	217572092	BOMSKOBIOZVQLW-UHFFFAOYSA-N	314.363	0.620	0	40	DCAB	
O=S1(=O)CCN(c2cnc(C[C@@H]3CCCNC3)cn2)CC1	72365506	PAFRPIVUDKBGGA-LBPRGKRZSA-N	310.423	0.254	0	40	DCAB	
NC(=O)COc1ccc(S(=O)(=O)NCc2ccccn2)cc1	223295053	JTXUYZNARHJMTP-UHFFFAOYSA-N	321.358	0.424	0	40	DCAB	
CCOc1ccc(NC(=O)CN(C)S(=O)(=O)N(C)C)cc1	225962633	DBOOUPFVGDOOGZ-UHFFFAOYSA-N	315.395	0.762	0	40	DCAB	
Cn1nnc(-c2ccc(NC(=O)C(=O)NCC3CC3)cc2)n1	49546130	WUDUDEAWDGUENB-UHFFFAOYSA-N	300.322	0.342	0	40	DCAB	
O=C(c1ccc(=O)[nH]n1)N1CCC[C@H](Oc2cnccn2)C1	225468298	OXLNHBLDBOGSBC-JTQLQIEISA-N	301.306	0.244	0	40	DCAB	
CS(=O)(=O)N[C@H]1CN(Cc2cccnc2)[C@@H]2CCCO[C@H]12	96186855	IOMCXTHWAVTNFZ-BFHYXJOUSA-N	311.407	0.363	0	40	DCAB	
CCn1cc2c(n1)CN(C(=O)CS(C)(=O)=O)C[C@@H]2COC	96045208	IDRGAXULMKXSRU-SNVBAGLBSA-N	315.395	0.020	0	40	DCAB	
CN1CCC(c2nccnc2CNC(=O)c2cn(C)cn2)CC1	257330489	XOQVNRMZRJZWFH-UHFFFAOYSA-N	314.393	0.949	0	40	DCAB	
CC(=O)N[C@@H](CC(C)C)C(=O)/N=c1/ccnc2n(C)[nH]cc1-2	253393307	ZSBVALVOPVOTKH-QXGSTRBFSA-N	303.366	0.831	0	40	DCAB	
COCCN1C(=O)CO[C@H]2CN(Cc3ccccc3F)C[C@@H]21	257308767	TYAKHLXVPLZHQH-GJZGRUSLSA-N	308.353	0.884	0	40	DCAB	
Cn1cc(S(=O)(=O)Nc2ccc3c(c2)C(=O)NCC3)cn1	96103682	IALSAAHOQKSWQC-UHFFFAOYSA-N	306.347	0.507	0	40	DCAB	
O=S1(=O)C[C@H]2NC(=S)N(Cc3nc4ccccc4[nH]3)[C@H]2C1	575420293	BXRPEHRXTDPMEB-MNOVXSKESA-N	322.415	0.419	0	40	DCAB	
CNC(=O)CC[C@]1(O)CCCN(C(=O)/C=C/c2cnn(C)c2)C1	585289483	ICGTUXDTNKUFGW-DWTRPJMMSA-N	320.393	0.313	0	40	DCAB	
CCc1cnc(C(=O)N2CCC[C@@]2(COC)CC(=O)NC)nc1	585279497	ZVIUBFPPDGVAMV-INIZCTEOSA-N	320.393	0.796	0	40	DCAB	
CN1CCO[C@H](CNCC(=O)NCCc2ccc(F)cc2)C1	72267988	UMWCHYORWJMFKG-OAHLLOKOSA-N	309.385	0.405	0	40	DCAB	
COCC(=O)NCCc1nc(-c2ccccc2)ncc1C(N)=O	19697221	KZINWKFBEOBTIE-UHFFFAOYSA-N	314.345	0.548	0	40	DCAB	
CSc1nccc(N2CCO[C@@H](C(=O)N3CCOCC3)C2)n1	1889108414	CLXYCOUKNPDSTC-LLVKDONJSA-N	324.406	0.263	0	40	DCAB	
CN1C(=O)COC[C@@H]2CCN(C(=O)Cc3ccncc3)C[C@@H]21	2037984820	OWKZYOJTQSUPAB-KBPBESRZSA-N	303.362	0.330	0	40	DCAB	
CN1C[C@H]2CN(C(=O)CCc3ccncc3)CC[C@@H]2OCC1=O	2037985471	LDDOWAQKWVOYCV-GJZGRUSLSA-N	317.389	0.720	0	40	DCAB	
COc1cc(C(=O)N2CCC3(CC2)OCC(=O)N[C@@H]3C)on1	1614935064	OESKZVPQRAUCBI-SECBINFHSA-N	309.322	0.193	0	40	DCAB	
CCN1CCN(CC(=O)NCCc2ccccc2)C(=O)C1=O	4326393	FHWGKFRLVVJXEG-UHFFFAOYSA-N	303.362	0.036	0	40	DCAB	
CC1(C)[C@H]2CC[C@@]1(C)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C2	2332243350	JMCFZBXJPGDESD-WDKWNDDJSA-N	316.394	0.018	0	40	DCAB	
C/C(NCCN(C)C)=C1/C(=O)NC(=O)N(c2ccccc2)C1=O	20359644	JUQSNLHMUPRSLX-ACCUITESSA-N	316.361	0.695	0	40	DCAB	
Cc1ccc(C(C)C)c(O[C@@H](C)C(=O)NC(C(N)=O)C(N)=O)c1	51348740	LVWYTCIFIMWMDJ-JTQLQIEISA-N	321.377	0.341	0	40	DCAB	
CC(=O)N1CCc2cc(NC(=O)CN3CCC(O)CC3)ccc21	32738493	OANRLRRVDPNMRH-UHFFFAOYSA-N	317.389	0.991	0	40	DCAB	
O=C(NCc1nnc2n1CCCCC2)[C@@H]1CC(=O)N(C2CC2)C1	41820894	NBPIBTUUEHNXLN-LLVKDONJSA-N	317.393	0.632	0	40	DCAB	
CC(=O)N1CCC(C(=O)NCCN2C[C@@H](C)O[C@H](C)C2)CC1	42032009	WCUVUBSNBVWIGR-CHWSQXEVSA-N	311.426	0.470	0	40	DCAB	
CC(C)[C@H](CNC(=O)C1=NN(C)C(=O)CC1)N1CCOCC1	42029030	SXQVNVNVBVVECN-ZDUSSCGKSA-N	310.398	0.068	0	40	DCAB	
CC(=O)Nc1cccc(C(=O)OCC(=O)N2CCCC2=O)c1	3521374	XWEXCFZKQCQPGD-UHFFFAOYSA-N	304.302	0.951	0	40	DCAB	
C[C@H](O)CNC(=O)/C(=C/c1ccc[nH]1)NC(=O)c1ccco1	4984162	VKSUEHBWLGGXBK-UVIKPUKZSA-N	303.318	0.876	0	40	DCAB	
Cc1cc(C(=O)NN2C(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C2=O)cs1	6233273	AHCCMFSQBMPLSK-DTIDVZRVSA-N	306.343	0.864	0	40	DCAB	
CCN1CCN(S(=O)(=O)c2cc(C(=O)OC)cs2)CC1	25044449	VQYOKYYPAHIHEV-UHFFFAOYSA-N	318.420	0.861	0	40	DCAB	
C[C@H](OCC1CC1)C(=O)N1CCC(N2CCC[C@H]2C(N)=O)CC1	106647012	YSXFTRFPJOTKNH-WFASDCNBSA-N	323.437	0.742	0	40	DCAB	
C[C@H](NC(=O)C(C)(C)C)C(=O)N1CCN(C(=O)C2CC2)CC1	25170339	ZDBIEURQGJRHDG-NSHDSACASA-N	309.410	0.618	0	40	DCAB	
O=C(Cn1c(NCCO)nc2ccccc21)NC[C@H]1CCCO1	12546582	LKPBAAYEESTZDX-GFCCVEGCSA-N	318.377	0.736	0	40	DCAB	
O=C1CN(C(=O)[C@H]2CCCN(Cc3ccccc3)C2)CCN1	57139045	KRSNWSUSYFBCFO-HNNXBMFYSA-N	301.390	0.857	0	40	DCAB	
COCC(=O)NC1CCN(Cn2c(=O)oc3ccccc32)CC1	48279588	VEHRVHRHUGGOJL-UHFFFAOYSA-N	319.361	0.779	0	40	DCAB	
COC(=O)c1ccc(NC(=O)CC[C@H]2NC(=O)NC2=O)cc1	12728726	AKFATPOJDQRWON-SNVBAGLBSA-N	305.290	0.400	0	40	DCAB	
CN1C(=O)[C@H](NC(=O)C(=O)NCc2ccco2)c2ccccc21	101458251	CNYZNQSMGGLVOX-CYBMUJFWSA-N	313.313	0.730	0	40	DCAB	
Cc1csc(=O)n1CCC(=O)N[C@H](C)CN1CCOCC1	46888818	AVWFRAHTBRZSIG-LLVKDONJSA-N	313.423	0.445	0	40	DCAB	
CC(C)CNc1nc(Oc2ccc(=O)n(C)n2)nc(N(C)C)n1	5274367	VNJGWJXZQIBGBU-UHFFFAOYSA-N	319.369	0.892	0	40	DCAB	
CC(C)CN1C[C@@H](C(=O)N[C@H]2CCc3nccn3C2)CC1=O	65463254	WNRFVCLZDNZXLQ-STQMWFEESA-N	304.394	0.819	0	40	DCAB	
COc1ccnc(N2CCN(C(=O)c3cncnc3C)CC2)n1	65623695	IUGMRGBGTPZEAX-UHFFFAOYSA-N	314.349	0.546	0	40	DCAB	
CC1CCC2(CC1)NC(=O)N(CC(=O)NC[C@H]1CCCO1)C2=O	9867340	XPHWCNXRPGDZLY-BWBHSNQOSA-N	323.393	0.782	0	40	DCAB	
CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1c(C)noc1C	7216608	XJOMVTXZXHXNKT-JTQLQIEISA-N	322.408	0.489	0	40	DCAB	
Cc1cc(NC(=O)CN2CCC[C@@H](Cn3cncn3)C2)on1	69662443	ZNYBZUPIOQHMCY-GFCCVEGCSA-N	304.354	0.925	0	40	DCAB	
CN(C)S(=O)(=O)NCCCNC(=O)c1ccc(F)cc1	69740826	CFPLHXNNEIDJDA-UHFFFAOYSA-N	303.359	0.342	0	40	DCAB	
CCNS(=O)(=O)[C@@H]1CCN(C(=O)c2cc(Cl)c[nH]2)C1	92569430	VOXKLGXUNWLJBC-SECBINFHSA-N	305.787	0.822	0	40	DCAB	
COC[C@H](C)NC(=O)N(C)C[C@@H](O)COCCOC(C)C	71913539	YNNUTRQMFWBVFH-QWHCGFSZSA-N	306.403	0.465	0	40	DCAB	
CCc1n[nH]c([C@@H]2CN(C(=O)CCCn3cncn3)CCO2)n1	89289734	JJWSFEPYPOLKDQ-NSHDSACASA-N	319.369	0.339	0	40	DCAB	
Cc1cc([C@@H]2CCCN(C(=O)CN3CSCC3=O)C2)n[nH]1	89598987	QUANCPOUKTWVQA-LLVKDONJSA-N	308.407	0.957	0	40	DCAB	
CC(=O)N1CCN(C(=O)Cc2ccccc2)[C@@H](C(=O)N(C)C)C1	72365958	ZVIOIJBGOBHVMI-OAHLLOKOSA-N	317.389	0.377	0	40	DCAB	
C[C@@H]1CC(=O)Nc2c1c(NC(=O)c1ccc(=O)[nH]c1)nn2C	42380646	KFYINXHFIIMUPF-SSDOTTSWSA-N	301.306	0.806	0	40	DCAB	
CC1CCN(C[C@@H](O)Cn2ncc3ncccc3c2=O)CC1	77416502	YQLHMUJAHXVAQD-CYBMUJFWSA-N	302.378	0.884	0	40	DCAB	
NC(=O)c1cccc(CCNC(=O)c2ccc(C(=O)O)cn2)c1	570233167	VJHKJVYTXXMAJY-UHFFFAOYSA-N	313.313	0.851	0	40	DCAB	
CN(C)c1cnnc(N2CCN(C(=O)c3cnccn3)CC2)c1	224310459	DXTFABSNICGALT-UHFFFAOYSA-N	313.365	0.295	0	40	DCAB	
O=C1CN(C(=O)/C=C/c2ccc(C(=O)NC3CC3)cc2)CCN1	40498536	DULCGWKFVKUACG-FPYGCLRLSA-N	313.357	0.550	0	40	DCAB	
Cn1cc(CN2CC[C@H]3OCC[C@@]3(C(=O)NC3CC3)C2)cn1	96038781	OAGDUMFDZVVLOH-GDBMZVCRSA-N	304.394	0.680	0	40	DCAB	
CC(=O)N1Cc2nc(C(=O)NCCc3cccnc3)oc2C1	96147301	VUAXUIGNHWFYEE-UHFFFAOYSA-N	300.318	0.904	0	40	DCAB	
CN(C)C(=O)CO[C@@H]1CC[C@H]2[C@H]1OCCN2c1ccncn1	96041573	PRZFAAICEVMDRV-YWPYICTPSA-N	306.366	0.318	0	40	DCAB	
NCCCC(=O)N1C[C@H](O)[C@H](Cc2ccnc3cccnc23)C1	257324824	WQIZRTFKYONCAM-HIFRSBDPSA-N	314.389	0.731	0	40	DCAB	
Cc1n[nH]c(C)c1CC(=O)N1CC[C@H](O)[C@@H](n2ccnc2)CC1	257236241	HBIIYQIVXZGIDB-GJZGRUSLSA-N	317.393	0.990	0	40	DCAB	
Cn1ncc(I)c1C(=O)N1CCOCC1	192504	RRCWFLLXMQCGOG-UHFFFAOYSA-N	321.118	0.497	0	40	DCAB	
CN(C(=O)c1cnn(C)c1)[C@@H]1CC[C@@H](Oc2cccnc2)[C@@H]1O	257291157	QFXFIAUISWNBNR-RBSFLKMASA-N	316.361	0.858	0	40	DCAB	
CCOc1ccc(C(=O)NC[C@@H]2COC[C@@H](OC)[C@H]2O)cc1	585287347	YGFAFFBUNDJWJM-YUELXQCFSA-N	309.362	0.837	0	40	DCAB	
Cn1ccnc(N2CCC[C@@H](COc3ncccn3)C2)c1=O	1776000488	JGCHVHQVXHQELY-GFCCVEGCSA-N	301.350	0.866	0	40	DCAB	
Cn1ncnc1CN1CC(Cn2cc(Br)cn2)C1	1889083300	KWQOETDMYXUVBP-UHFFFAOYSA-N	311.187	0.906	0	40	DCAB	
COc1ncc(C2(O)CCN(C[C@H]3CCOC3)CC2)c(OC)n1	12186348	VIMVMXRICTVGQF-GFCCVEGCSA-N	323.393	0.814	0	40	DCAB	
CCNS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)O)c1	168140487	IURHLTOWFITUKS-UHFFFAOYSA-N	314.363	0.520	0	40	DCAB	
CO[C@H]1[C@H](CNC(=O)c2ccc3c(c2)OCO3)COC[C@H]1OC	643585481	OVFNEJNGVSQUAY-DFBGVHRSSA-N	323.345	0.822	0	40	DCAB	
CCc1cc(C(=O)N2CC[C@H]3COCC(=O)N(C)[C@H]3C2)no1	2037984813	OQBIDEQJFQYFGY-GWCFXTLKSA-N	307.350	0.556	0	40	DCAB	
O=C(NCc1ccc(F)cc1F)[C@H]1C[C@]2(CNCCO2)CO1	2056226243	NUKYBNXMZKNYTE-HIFRSBDPSA-N	312.316	0.729	0	40	DCAB	
COC[C@@]12CCCO[C@H]1CCN(C(=O)CCS(C)(=O)=O)C2	1142529140	HRLSBEDKRBHOEN-JSGCOSHPSA-N	319.423	0.465	0	40	DCAB	
O=C(NCCN1CCOCC1)c1cc2ccccc2oc1=O	20085915	PNUUMNMNQPEBBR-UHFFFAOYSA-N	302.330	0.855	0	40	DCAB	
CC(C)[C@@H](C(=O)NC(N)=O)n1nnc(-c2cccc(F)c2)n1	31734233	ISUNNSAXVZCBNT-JTQLQIEISA-N	306.301	0.871	0	40	DCAB	
CCn1ncc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)c1C(N)=O	101616987	JKEOJYLVOZMOHJ-UUTMEEIUSA-N	318.333	0.463	0	40	DCAB	
O=C(CNS(=O)(=O)c1ccc(Cl)cc1)N1CCOCC1	983025	CXOVEXPVEBFQNK-UHFFFAOYSA-N	318.782	0.477	0	40	DCAB	
CCCNC(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O	2179154	URMKHKNBRIPHKP-UHFFFAOYSA-N	300.380	0.987	0	40	DCAB	
CC[C@H](C)[C@H](NC(=O)CN1C[C@@H](C)O[C@H](C)C1)C(=O)OC	105934163	SJRYLVZAMOWKNN-SFTQSGBHSA-N	300.399	0.800	0	40	DCAB	
CC(=O)c1ccc(N2CCN(CC(=O)NC(N)=O)CC2)c(F)c1	12532859	DDECXFCQDTYORA-UHFFFAOYSA-N	322.340	0.345	0	40	DCAB	
C[C@H](C(=O)NCCN(C)C)N(c1ccccc1)S(C)(=O)=O	10111573	HHBHYXWSIOZPCT-GFCCVEGCSA-N	313.423	0.519	0	40	DCAB	
CNC(=O)COc1cccc(CNC(=O)c2ccc(=O)[nH]c2)c1	55782336	BRGRCBUGBQPONV-UHFFFAOYSA-N	315.329	0.430	0	40	DCAB	
Cc1cc(N2CCC(C(=O)N3CCOCC3)CC2)nc(N)n1	43532954	QFPCKNLEJODGTK-UHFFFAOYSA-N	305.382	0.442	0	40	DCAB	
C[C@H](C(=O)N(C)Cc1cccc(F)c1)N1CCN(CCO)CC1	58013775	OQGWZROLCSPWBZ-CQSZACIVSA-N	323.412	0.783	0	40	DCAB	
CC(C)[C@H](NC(=O)Cn1cnc2ccccc2c1=O)C(=O)O	2135145	DAQRBDIBPFZXJS-ZDUSSCGKSA-N	303.318	0.622	0	40	DCAB	biogenic
Cc1cc(O[C@@H](C)C(=O)NC(C(N)=O)C(N)=O)ccc1C(C)C	45063449	ALGCSDZZWVIDQC-JTQLQIEISA-N	321.377	0.341	0	40	DCAB	
COc1ccnc(N2CCN(c3nccc(OC)n3)CC2)n1	45026273	CWWQAUVVYCMTDN-UHFFFAOYSA-N	302.338	0.610	0	40	DCAB	
CNC(=O)NC(=O)CN1CCC[C@@H]1C(=O)Nc1ccccc1	28074754	IXFPVDAMMNALKZ-GFCCVEGCSA-N	304.350	0.545	0	40	DCAB	
CCc1noc([C@H](C)N2CCN(CCN3CCNC3=O)CC2)n1	58415467	QBBUNXFDGCPAAS-LBPRGKRZSA-N	322.413	0.336	0	40	DCAB	
CCn1nc(C)c2ncnc(NCC(=O)N3CCOCC3)c21	57280039	XZQZZQJVZQHADP-UHFFFAOYSA-N	304.354	0.425	0	40	DCAB	
CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N2CCNC(=O)C2)C1	28622747	WRLYGJBLDTXXAX-NSHDSACASA-N	311.382	0.592	0	40	DCAB	
CCN(CC(=O)N1CCc2cc(S(N)(=O)=O)ccc21)C1CC1	29913711	PBJMXDYAYMBGSY-UHFFFAOYSA-N	323.418	0.707	0	40	DCAB	
COCC(=O)N1CCC[C@H](S(=O)(=O)NC2CCCC2)C1	96005360	ZZLIUJKYBICTMO-LBPRGKRZSA-N	304.412	0.486	0	40	DCAB	
NS(=O)(=O)N1CCN(Cc2cc3cc(F)ccc3o2)CC1	95982425	SIGMLCCDWOMOAX-UHFFFAOYSA-N	313.354	0.893	0	40	DCAB	
CN(C)c1nc(OCC(F)(F)F)nc(N2CCOCC2)n1	4590553	XBNJOXKNKCLXQL-UHFFFAOYSA-N	307.276	0.715	0	40	DCAB	
Cn1ccnc1CN1CCN(CCn2ccccc2=O)CC1	69453994	NLCWLXITOVDHDI-UHFFFAOYSA-N	301.394	0.400	0	40	DCAB	
COCCCNC(=O)CN[C@H]1CCCN(c2cccnn2)C1	69902206	QLMKZXOSUJEZNW-ZDUSSCGKSA-N	307.398	0.188	0	40	DCAB	
Cc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@@H]2O)c(C)c1	95450338	KXTZSQLRFBRADN-CMPLNLGQSA-N	304.389	0.235	0	40	DCAB	
O=C(COc1ccc(-n2cnnn2)cc1)NC[C@@H]1CCCO1	27976025	OTKFBQIPPLNOHW-ZDUSSCGKSA-N	303.322	0.336	0	40	DCAB	
CC(=O)Nc1cc(NC(C)=O)c(OCCO)cc1OCCO	3844565	OUQVNQOZXKITRC-UHFFFAOYSA-N	312.322	0.346	0	40	DCAB	biogenic
Cc1onc(N)c1S(=O)(=O)NCc1ccc2c(c1)OCO2	72240900	VNVVVALXXYCHMF-UHFFFAOYSA-N	311.319	0.772	0	40	DCAB	
CCCNc1ncc(CN[C@@H](Cc2c[nH]cn2)C(=O)O)cn1	218760809	IPPDCPKZCZYQLA-LBPRGKRZSA-N	304.354	0.807	0	40	DCAB	
C[C@H]1Cc2ccccc2N1C(=O)CN(C)S(=O)(=O)N(C)C	225959822	WAEZPNMQGMIWAS-NSHDSACASA-N	311.407	0.702	0	40	DCAB	
Cc1n[nH]c(C)c1CNC(=O)[C@H]1CCc2nn(C)c(=O)cc2C1	238815947	BLYWTYLKTDUOCE-NSHDSACASA-N	315.377	0.542	0	40	DCAB	
COCCC(=O)N1C[C@H]2CN(Cc3cccnc3)C(=O)[C@H]2C1	96245090	SKQLCOGWAQQYIY-KBPBESRZSA-N	303.362	0.535	0	40	DCAB	
CN(C)CCN1CC[C@]2(CCCN(C(=O)[C@@H]3CCOC3)C2)C1=O	96073946	TUKHRMPRMOQCCX-PBHICJAKSA-N	323.437	0.426	0	40	DCAB	
COc1ncccc1CN1CCC2(CC1)OCC(=O)N[C@@H]2C	96201484	IJPPCGPDIKPKIP-GFCCVEGCSA-N	305.378	0.960	0	40	DCAB	
CN(C)CCN1CCO[C@@H]2CCN(C(=O)c3ccc[nH]3)CC[C@H]21	247964912	GHWSSYHBBSJLMA-HZPDHXFCSA-N	320.437	0.882	0	40	DCAB	
CN(CCO)C(=O)c1cc([C@H]2CNCCO2)nc2ccccc12	257290237	QCCZYCVONBDPOZ-MRXNPFEDSA-N	315.373	0.960	0	40	DCAB	
Nc1cc(CC[C@H]2CN(C(=O)c3ccncn3)CCO2)ccn1	257285930	PJLQLBSFRYYQFY-ZDUSSCGKSA-N	313.361	0.928	0	40	DCAB	
NCCC(=O)NC[C@@]1(O)CCN(c2ccnc3ccncc23)C1	257227807	FQZLGTAWDCXDDQ-INIZCTEOSA-N	315.377	0.036	0	40	DCAB	
NC(=O)C[C@@]1(O)COCCN(Cc2cccc3cccnc23)C1	585281065	SFBXNSZBQBXEHU-KRWDZBQOSA-N	315.373	0.674	0	40	DCAB	
CNC(=O)CC[C@@]1(O)CCCN(C(=O)/C=C/c2cnc[nH]2)C1	585289964	YKBXDVRPGSDTBN-BWPKMQGJSA-N	306.366	0.303	0	40	DCAB	
CN(C)C(=O)C[C@@]1(O)COCCN(Cc2ccc(F)cn2)C1	585279842	QNUFLTAZAUALAS-HNNXBMFYSA-N	311.357	0.262	0	40	DCAB	
CC(C)N(CCCNC(=O)C1CCOCC1)S(C)(=O)=O	58283606	GIXLLQPIZORVDU-UHFFFAOYSA-N	306.428	0.589	0	40	DCAB	
CCCCn1nnnc1CN1CCC(N2CCN(C)C2=O)CC1	75604054	IXNHOYSEUFGZFA-UHFFFAOYSA-N	321.429	0.805	0	40	DCAB	
O=C(COc1ccccc1F)NC[C@@H]1CCS(=O)(=O)C1	42383761	SYSJXSSABNGPJM-JTQLQIEISA-N	301.339	0.755	0	40	DCAB	
Cc1ccc(N2N=C(C(=O)NCc3cccnc3)NCC2=O)cc1	24648262	RPXSOQIQHPAABV-UHFFFAOYSA-N	323.356	0.956	0	40	DCAB	
O=C(c1cc[nH]n1)N1CC2(CCN(S(=O)(=O)C3CC3)C2)C1	1565555280	DYKIUZNEKKNCFR-UHFFFAOYSA-N	310.379	0.050	0	40	DCAB	
COCC(=O)N1CCO[C@@]2(CCCN(c3nncs3)C2)C1	2055824362	HBDJWCJVFCWCDG-ZDUSSCGKSA-N	312.395	0.382	0	40	DCAB	
CC(=O)N[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)C1CCCC1	40489385	DMDYTMFVDYDKHD-STQMWFEESA-N	316.423	0.327	0	40	DCAB	
Cn1c(COc2cccc(S(C)(=O)=O)c2)cc(=O)n(C)c1=O	40538770	GEJTZHKYJFDTOF-UHFFFAOYSA-N	324.358	0.067	0	40	DCAB	
CN(C)C[C@@H](O)COc1cccc(OC[C@H](O)CN(C)C)c1	358423	ZFHISOYCJCHVCX-ZIAGYGMSSA-N	312.410	0.289	0	40	DCAB	
C[C@H](O)[C@H](NS(=O)(=O)c1ccc(F)c(F)c1F)C(=O)O	37405887	GRCKYTZHFIXOGM-IGJIYHIXSA-N	313.253	0.216	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H]1C(=O)NC1CCC(C(=O)O)CC1	37561445	JENQIGNVWNRWKW-VQXHTEKXSA-N	318.395	0.170	0	40	DCAB	
CC(C)C[C@@H](NC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)O	1643986	KYHBJUCZZYAJIQ-GFCCVEGCSA-N	318.329	0.898	0	40	DCAB	
CC(=O)c1cccc(OC[C@@H](O)CN2CCC(C(N)=O)CC2)c1	23387116	MMUCWAFWKHUWKN-HNNXBMFYSA-N	320.389	0.826	0	40	DCAB	
C[C@H](C(=O)NC[C@H]1CCCO1)N1CCN(c2nccs2)CC1	54620893	XOLMBBSQYNTWHH-CHWSQXEVSA-N	324.450	0.949	0	40	DCAB	
CCOC(=O)N[C@@H]1CCCN(C(=O)CCN2CCOC2=O)C1	55280781	SZRCABIDVOLUTD-LLVKDONJSA-N	313.354	0.566	0	40	DCAB	
CN1N=C(C(=O)NCc2nncn2-c2ccccc2)CCC1=O	47930567	HKQRTGQUYUQFIK-UHFFFAOYSA-N	312.333	0.492	0	40	DCAB	
C[C@H]1CN([C@@H](C)CNC(=O)NCCCn2cncn2)C[C@@H](C)O1	89930289	AAAGFCYPKRKQSP-MELADBBJSA-N	324.429	0.465	0	40	DCAB	
O=C(Nc1cn[nH]c1)N1CCCN(C(=O)Nc2cn[nH]c2)CC1	58078327	KVXMEGCAXNFIND-UHFFFAOYSA-N	318.341	0.905	0	40	DCAB	
CN1C(=O)N[C@@](NC(=O)c2ccccc2F)(C(F)(F)F)C1=O	2378992	NGNBPGQOTWPRCI-LLVKDONJSA-N	319.214	0.996	0	40	DCAB	
O=C(NC[C@H]1Cc2ccccc2O1)N[C@H]1CCCCNC1=O	45666631	UFRCIQDWHGADMB-OLZOCXBDSA-N	303.362	0.958	0	40	DCAB	
O=C1NC(=O)C2(CCN(C(=O)CCc3cccs3)CC2)N1	29656239	IBZZPTUJUXKEIH-UHFFFAOYSA-N	307.375	0.881	0	40	DCAB	
CCCC(=O)Nc1nnc(S(=O)(=O)N2CCOCC2)s1	20902110	MIHFMHOYMHLYEE-UHFFFAOYSA-N	320.396	0.298	0	40	DCAB	
COc1ccc(NC(=O)CCn2[nH]c(=O)ccc2=O)c(OC)c1	12977709	DIMPQMUSCJNDMZ-UHFFFAOYSA-N	319.317	0.583	0	40	DCAB	
CCCn1c(=O)n(CC(=O)NCCNC(C)=O)c2ccccc21	22759007	UKZYAMXXPGVKIL-UHFFFAOYSA-N	318.377	0.465	0	40	DCAB	
COCCCNC(=O)N1CCCC[C@@H]1CNS(C)(=O)=O	65447695	QYYZDCAOFOIGOC-LLVKDONJSA-N	307.416	0.136	0	40	DCAB	
CCOC(=O)CN(Cc1nc2c(cnn2C)c(=O)[nH]1)C1CC1	65413969	PLUXKARAGHMGBX-UHFFFAOYSA-N	305.338	0.184	0	40	DCAB	
COC(=O)C1=NN[C@@H]2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12	4893454	NCSPAOJVBXCTFA-OLZOCXBDSA-N	323.308	0.830	0	40	DCAB	
CCCn1nnnc1COC(=O)c1ccc(S(C)(=O)=O)cc1	7017577	BPAUJUYALGVDDM-UHFFFAOYSA-N	324.362	0.844	0	40	DCAB	
O=C(CCNS(=O)(=O)c1ccccc1)NC1=NCCS1	8313740	ZSAOQPZZKNATGH-UHFFFAOYSA-N	313.404	0.574	0	40	DCAB	
COC[C@@H](C)NC(=O)CN(c1ccccc1F)S(C)(=O)=O	408624769	UGWZOIHTYLMXMW-SNVBAGLBSA-N	318.370	0.743	0	40	DCAB	
NC(=O)CCN1CCC(C(=O)NCCc2cccs2)CC1	71842047	GFKKJYHDAJOXPG-UHFFFAOYSA-N	309.435	0.994	0	40	DCAB	
CCc1n[nH]c([C@@H]2CN(C(=O)Cc3cccnc3)CCO2)n1	89289762	PMCVXTSJQSYTBC-LBPRGKRZSA-N	301.350	0.905	0	40	DCAB	
O=C(NCC(=O)N1CCCC1)[C@@H]1CC(=O)N(c2ccccc2)C1	32090427	FJAVPLGFPTVKMX-CYBMUJFWSA-N	315.373	0.778	0	40	DCAB	
O=C(CN1CCC(C(=O)NC2CC2)CC1)NC[C@H]1CCCO1	56511413	QAJHLNGXOQWUDF-CQSZACIVSA-N	309.410	0.272	0	40	DCAB	
Cc1nn(C)c2c(=O)n(CC(=O)NCc3ccco3)cnc12	32649017	VVQAZGLQJPRTOD-UHFFFAOYSA-N	301.306	0.348	0	40	DCAB	
CS(=O)(=O)N1CCN(Cc2csc(C(=O)O)c2)CC1	566359162	QTSYBGCLQWCBQW-UHFFFAOYSA-N	304.393	0.524	0	40	DCAB	
O=C(CN1CCC[C@H](C(=O)N2CCOCC2)C1)NC1CCCC1	9982020	GBUFUXUAGILZCW-AWEZNQCLSA-N	323.437	0.616	0	40	DCAB	
CCc1cccc(N2C[C@@H](C(=O)NCCNC(C)=O)CC2=O)c1	44301828	VRYNZMMIGHFUMA-AWEZNQCLSA-N	317.389	0.854	0	40	DCAB	
CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)NC2CC2)s1	222598754	MCFYILXFYQNUAR-UHFFFAOYSA-N	304.397	0.963	0	40	DCAB	
CC(=O)NC[C@H]1CN([C@@H](C(=O)O)c2ccc(F)cc2)CCO1	571290738	HWNLQDRSJKYMSS-UONOGXRCSA-N	310.325	0.788	0	40	DCAB	
Cc1nn(C)c2cnn([C@H](C)C(=O)NCC(=O)N3CCCC3)c12	40714961	VIHTYFRDEHQQCE-LLVKDONJSA-N	318.381	0.378	0	40	DCAB	
COC[C@H]1CN(CC2CC2)C[C@@]12CCN(S(C)(=O)=O)C2	96219944	NHWXIRHCGNQYCO-ZIAGYGMSSA-N	302.440	0.626	0	40	DCAB	
O=C(c1cnccn1)N1C[C@H]2CCN(c3cccnc3)C(=O)[C@@H]2C1	96082064	WULRZYFJWCXPRV-TZMCWYRMSA-N	323.356	0.997	0	40	DCAB	
COc1ccccc1CC(=O)N1CC(N2C(=O)CCC2=O)C1	238846707	IMGJXUHGIPPBHW-UHFFFAOYSA-N	302.330	0.598	0	40	DCAB	
Cc1nnnn1-c1cccc(C(=O)N2CCCN(C)CC2)c1	95479850	FPIOPBWVOZPNKE-UHFFFAOYSA-N	300.366	0.748	0	40	DCAB	
O=C(c1ccncc1)N1CCCn2nnc(Cn3cccn3)c2C1	96084726	JELDIPWWWAKUJM-UHFFFAOYSA-N	323.360	0.964	0	40	DCAB	
COCCN1CC2(CCN(C(=O)c3cnoc3C)CC2)C1=O	96202838	FSWUPYLUFJNUHF-UHFFFAOYSA-N	307.350	0.694	0	40	DCAB	
O=C(NC1CC1)N1Cc2nccn2C[C@@H](CN2CCOCC2)C1	96188524	ZDSDPSIZTVZOAL-CYBMUJFWSA-N	319.409	0.519	0	40	DCAB	
O=C(CCCn1cncn1)N1CCC[C@@H]1c1ccnc(O)n1	257318521	VOHCYLFSHNBUTF-GFCCVEGCSA-N	302.338	0.918	0	40	DCAB	
CN1CCN(C(=O)CN2C(=O)CNC2=O)C[C@H]1c1ccccc1	257280360	OKNLSVWPOPRZIU-ZDUSSCGKSA-N	316.361	0.054	0	40	DCAB	
CS(=O)(=O)N1CCC2(CCO[C@@H]2Cc2cncnc2)CC1	257276798	NVDMDKRUFZEKEU-CYBMUJFWSA-N	311.407	0.850	0	40	DCAB	
CC1(C(N)=O)CCN(C(=O)c2ccc(-n3cccn3)nc2)CC1	257288108	PSWJWCRIFCIBMT-UHFFFAOYSA-N	313.361	0.995	0	40	DCAB	
O=S1(=O)C[C@H]2NC(=S)N(Cc3nc4ccccc4[nH]3)[C@@H]2C1	575420290	BXRPEHRXTDPMEB-GHMZBOCLSA-N	322.415	0.419	0	40	DCAB	
O[C@H]1[C@H](NCc2ccncc2F)[C@H]2CO[C@H](O2)[C@@H]1n1ccnc1	952844922	TYHDEJUBDNANLI-ARILJUKYSA-N	320.324	0.233	0	40	DCAB	biogenic,in-vitro
Cc1nn(C)c(C)c1CC(=O)N1CCC(N2CCNC2=O)CC1	54317939	MSUMCDPWVBSTFL-UHFFFAOYSA-N	319.409	0.596	0	40	DCAB	
O=C(CN1CCSC1=O)N[C@@H]1CCCN(c2ncccn2)C1	40553736	CSYKVMYFBVDKNL-LLVKDONJSA-N	321.406	0.730	0	40	DCAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)CCN1	88059598	JUQCCQOFMDCEBN-SNVBAGLBSA-N	318.420	0.073	0	40	DCAB	
COCCNC(=O)c1nc(Cn2nc(C)c(Cl)c2C)no1	15082709	MPSFQMVEBGMHKN-UHFFFAOYSA-N	313.745	0.961	0	40	DCAB	
CC(=O)N1CCC(C(=O)N2CC[C@H](Oc3cccnn3)C2)CC1	225410209	UJIWSVLDJFEYNR-AWEZNQCLSA-N	318.377	0.715	0	40	DCAB	
CN(C(=O)c1cncn1C)C1CN(c2cc3c(nn2)CCC3)C1	1888843164	QQXZDGHSTDPYDB-UHFFFAOYSA-N	312.377	0.660	0	40	DCAB	
O=S(=O)(c1ccc2c(c1)OCCO2)N1CC(n2nccn2)C1	1849488097	ACRLKVSSEFUPDN-UHFFFAOYSA-N	322.346	0.295	0	40	DCAB	
CC(C)N1C[C@]2(CCN(C(=O)c3cncnc3)C2)COCC1=O	2037984608	GZAZVCZTPYNOKF-MRXNPFEDSA-N	318.377	0.576	0	40	DCAB	
CC(C)NC(=O)c1n[nH]c2c1C[C@@H](CNC(=O)C1(F)CC1)OC2	2055756363	INUZYJPGCJWOQA-VIFPVBQESA-N	324.356	0.608	0	40	DCAB	
COc1ccnc(N2CCN(CCn3cc(C)cn3)CC2)n1	332158958	SDKOMGFAZIYDRM-UHFFFAOYSA-N	302.382	0.812	0	40	DCAB	
CC1(C)OC(=O)N(CCN2C(=O)OC(C)(C)[C@@]2(C)O)[C@]1(C)O	49492	MVHAFMJBIFNSGD-ZIAGYGMSSA-N	316.354	0.865	0	40	DCAB	
O=C(Cn1ncc2ccccc2c1=O)N[C@H]1CCCCNC1=O	40521913	WLUCYEYWHUYFAA-ZDUSSCGKSA-N	314.345	0.181	0	40	DCAB	
CCCC1(c2ccccc2)C2C(=O)NC(=O)C1C(=O)NC2=O	1700513	SWXINMIUGHNFHN-UHFFFAOYSA-N	300.314	0.270	0	40	DCAB	
COc1ccc(C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1OC	4504489	CRGZLARAMBNPKA-LLVKDONJSA-N	313.375	0.963	0	40	DCAB	
O=C(NCc1ccco1)C(=O)NC[C@@H]1COc2ccccc2O1	4552610	DBOUSMQROIIFLO-GFCCVEGCSA-N	316.313	0.852	0	40	DCAB	
O=C(O)[C@@H]1O[C@H](Oc2cccc3ccccc23)[C@@H](O)[C@H](O)[C@@H]1O	5260586	KEQWBZWOGRCILF-SRTKAIALSA-N	320.297	0.111	0	40	DCAB	
CCOc1ccc(/C=c2\sc3n(c2=O)CCN=3)cc1OC	5553006	JTNDBCVBIGKJCS-LCYFTJDESA-N	304.371	0.779	0	40	DCAB	
CN(C(=O)Cn1nnc2ccccc21)[C@@H]1CCS(=O)(=O)C1	6652564	QIFLXNOUYDVVDK-SNVBAGLBSA-N	308.363	0.077	0	40	DCAB	
Cc1cnc(C(=O)OCC(=O)c2ccc3[nH]c(=O)[nH]c3c2)cn1	7780065	HNRHAWVPLWSWPW-UHFFFAOYSA-N	312.285	0.994	0	40	DCAB	
C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCCCO	8223260	DVYAMVGJQLEWDA-SECBINFHSA-N	320.798	0.505	0	40	DCAB	
Cc1ccc(CN2C[C@@H](C(=O)NN3CCOCC3)CC2=O)cc1	8882044	WWLJRHCBHONQGV-HNNXBMFYSA-N	317.389	0.707	0	40	DCAB	
O=c1cccnn1CCNS(=O)(=O)c1ccc(Cl)s1	11856330	VEBHGRKGHKRBPT-UHFFFAOYSA-N	319.795	0.937	0	40	DCAB	
COc1ccccc1C[C@@H](NC(C)=O)C(=O)N1CCNCC1	13997798	XMXKPIOAWGLBMC-CQSZACIVSA-N	305.378	0.174	0	40	DCAB	
O=C(CCc1nc2ccccc2[nH]1)N1CCN(CCO)CC1	20572341	GMGNXZHUVDZASG-UHFFFAOYSA-N	302.378	0.632	0	40	DCAB	
CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)/N=c1\[nH]cn[nH]1	23143251	AFVPMSTVJUWUKX-CYBMUJFWSA-N	301.350	0.549	0	40	DCAB	
CCN(CC(=O)NC)S(=O)(=O)c1ccc(C(=O)OC)cc1	30436469	DURRPDNKQVVVEK-UHFFFAOYSA-N	314.363	0.230	0	40	DCAB	
CN(C(=O)c1cccnc1N1CCCC1)[C@H]1CCS(=O)(=O)C1	40473650	YKFMYMOTAUTOAV-LBPRGKRZSA-N	323.418	0.941	0	40	DCAB	
Cn1c(=O)ccn(CC(=O)N2CCC[C@H]2c2ccsc2)c1=O	40535820	AUAWWZIHSRZFNA-LBPRGKRZSA-N	319.386	0.972	0	40	DCAB	
COc1ccc(C)cc1NC(=O)C(=O)NCC(=O)N1CCCC1	41246597	FQTICCUVPTVRFX-UHFFFAOYSA-N	319.361	0.681	0	40	DCAB	
COc1ccccc1CCNC(=O)CC[C@H]1NC(=O)NC1=O	41593105	MJVSIFUKPCGITM-LLVKDONJSA-N	305.334	0.342	0	40	DCAB	
C[C@@H]1COCCN1C(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1	44912266	ZPQGUYDSTHOOCH-RISCZKNCSA-N	316.361	0.354	0	40	DCAB	
NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)CCO3)C1	46171603	AMZPPGNUEVEQRQ-LLVKDONJSA-N	310.375	0.508	0	40	DCAB	
CN(C)S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CC1	58278906	OZWHKMCWNBZGMP-ZDUSSCGKSA-N	311.407	0.272	0	40	DCAB	
CCCCn1nnnc1CNC[C@H]1CCc2nnc(CC)n2C1	69739215	ZLMBYHYTBVVUPN-GFCCVEGCSA-N	318.429	0.979	0	40	DCAB	
Cc1cnn(C[C@@H]2CN(CC(=O)NCc3ccco3)CCO2)c1	71186458	FSEXJEHYKZBDJY-HNNXBMFYSA-N	318.377	0.802	0	40	DCAB	
O[C@@H]1CN(c2ncnc3ccsc23)CC[C@H]1N1CCOCC1	71707908	UWMAONZOWNTLLK-CHWSQXEVSA-N	320.418	0.963	0	40	DCAB	
Cc1noc([C@@H]2CCCN(CCN3C(=O)NC(C)(C)C3=O)C2)n1	71822592	XUDKLYMGJIKPKU-LLVKDONJSA-N	321.381	0.888	0	40	DCAB	
NC(=O)NCCNC(=O)[C@H]1CC(c2ccc(Cl)s2)=NO1	72288411	VHJDSHPQBNTTLL-SSDOTTSWSA-N	316.770	0.679	0	40	DCAB	
CCc1n[nH]c([C@@H]2CN(C(=O)c3snnc3CC)CCO2)n1	89282690	ISYXPSNKWUEMSX-VIFPVBQESA-N	322.394	0.995	0	40	DCAB	
CCc1nc(NC(=O)CN2CC[C@@H](NC(N)=O)C2)sc1C	95447667	CPLOFAAQSZUOSV-SECBINFHSA-N	311.411	0.695	0	40	DCAB	
NS(=O)(=O)N1CCN(c2nc(C(F)(F)F)cs2)CC1	95966332	AEJBATVEMMBVCW-UHFFFAOYSA-N	316.330	0.487	0	40	DCAB	
O=C(NCC1CC1)[C@@H]1C[C@@H]2CCN(c3ncccn3)C[C@H]2O1	96042898	NNKMVIYUNLRQDT-MELADBBJSA-N	302.378	0.987	0	40	DCAB	
CN(C)CCN1CCOC[C@@]2(C1)CN(Cc1ccco1)CCO2	96049769	IFYZKKREKIFVBZ-QGZVFWFLSA-N	323.437	0.744	0	40	DCAB	
Cn1cc([C@@H]2CC(=O)NC23CCN(C[C@@H]2CCOC2)CC3)cn1	96199823	GAXZSCVLVICQGS-ZFWWWQNUSA-N	318.421	0.895	0	40	DCAB	
CN(C)C(=O)[C@H]1C[C@@]2(CCCN(C(=O)c3ccno3)C2)CO1	96224839	UGOXOTNJVDPRSY-IUODEOHRSA-N	307.350	0.774	0	40	DCAB	
CCOC(=O)C1=NN[C@@H]2C(=O)N(c3cc(C)ccc3C)C(=O)[C@@H]12	96316600	MDDAPCSZKDCYDM-NEPJUHHUSA-N	315.329	0.684	0	40	DCAB	
C[C@@H](CNS(=O)(=O)c1cccnc1)CN1CCN(C)CC1	96428373	OQLGBWOGNUNJJA-ZDUSSCGKSA-N	312.439	0.243	0	40	DCAB	
CCc1nnc2n1C[C@@H](NC(=O)CCOC[C@@H]1CCCO1)CC2	97198676	MMTVTTAMLDRLHA-STQMWFEESA-N	322.409	0.857	0	40	DCAB	
COCC(=O)NC[C@]1(COc2cccc(C)n2)C[C@H](O)[C@H](O)C1	107430221	JIJUMUOABDSJRL-YWVIFJGQSA-N	324.377	0.033	0	40	DCAB	biogenic,in-vitro
CC[C@@H](C)Nc1ccc(S(=O)(=O)NCCO)cc1C(=O)O	217588817	HIUDWHOWSGCTPB-SECBINFHSA-N	316.379	0.866	0	40	DCAB	
CC(=O)NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1	224274317	WNTJJIVWPSYEBT-UHFFFAOYSA-N	312.391	0.986	0	40	DCAB	
Cn1cc(C(=O)NCC2CCN(c3cccnc3)CC2)nn1	225655477	MCQQEYBZXPUBHJ-UHFFFAOYSA-N	300.366	0.857	0	40	DCAB	
O=S(=O)(c1ccc2c3c(cccc13)CC2)N(CCO)CCO	226862286	GNINUBMPEXFJHV-UHFFFAOYSA-N	321.398	0.914	0	40	DCAB	
COCCN1C[C@@H](COC)C2(CCN(S(C)(=O)=O)CC2)C1	247825504	FRUYBBNFNJZQJV-ZDUSSCGKSA-N	320.455	0.253	0	40	DCAB	
Cc1ccnc([C@@H]2CCN(C(=O)c3cnc(O)nc3O)C2)n1	257247076	IXHRVDSGGLBACU-SECBINFHSA-N	301.306	0.616	0	40	DCAB	
CC(=O)N1CC[C@H]2[C@H](C1)C[C@](C)(CO)N2Cc1cnn(C)c1C	257262803	LMZRCQMDUQIJRK-BHYGNILZSA-N	320.437	0.922	0	40	DCAB	
Cc1ccnc([C@@H]2CN(S(=O)(=O)c3cn(C)cn3)CCO2)n1	257342416	ZOMQJEVETFIVKF-NSHDSACASA-N	323.378	0.281	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H](c2ncc(C(=O)O)c(O)n2)C1	260679582	SEYPPSWNUGVSKF-ZETCQYMHSA-N	301.324	0.019	0	40	DCAB	
O=C(C[C@@H]1NC(=O)N(c2ccccc2)C1=O)N1CCOCC1	390825826	GRLWGYXGYOUDRI-LBPRGKRZSA-N	303.318	0.360	0	40	DCAB	
Cn1cc(S(=O)(=O)N2CCc3ccc(CC(=O)O)cc32)cn1	451107346	IGFQBNJLLYBGHT-UHFFFAOYSA-N	321.358	0.799	0	40	DCAB	
Cc1nc(CCNS(=O)(=O)NC2CC2)sc1C(=O)O	548201221	JKQKSHFLRIMYCE-UHFFFAOYSA-N	305.381	0.279	0	40	DCAB	
O=C(C[C@@H]1C[C@H]2CN(C(=O)CC3(O)CCC3)C[C@H]2O1)N1CCC1	585109417	NWFMPSDGJVLIPD-MELADBBJSA-N	322.405	0.530	0	40	DCAB	
CN1C[C@@]2(CCN(C(=O)CCc3cccnc3)C2)COCC1=O	2037985242	CHGJPGILDUFLPG-QGZVFWFLSA-N	317.389	0.722	0	40	DCAB	
COc1cccc(-c2nnn(CC(=O)N3CCOCC3)n2)c1	416111	KRTRNORDTSCKGX-UHFFFAOYSA-N	303.322	0.208	0	40	DCAB	
CCOC(=O)[C@]12COC(=O)[C@H]1N(C1CCCCC1)C(=O)C2=O	1714906	GTHZYMAGXQJTSM-MEBBXXQBSA-N	309.318	0.205	0	40	DCAB	
O=C(Cn1cnnn1)Nc1cc(Cl)ccc1-n1cncn1	6648585	HBGGFSUSSZDWKQ-UHFFFAOYSA-N	304.701	0.546	0	40	DCAB	
CCOC(=O)c1c(C)oc2ncn(CC(=O)NC3CC3)c(=O)c12	7552964	CKHFMFUDBNRPSJ-UHFFFAOYSA-N	319.317	0.753	0	40	DCAB	
NC(=O)COc1ccc(C(=O)OCC(=O)N2CCCC2)cc1	7580936	KHLJRYGGPYHELR-UHFFFAOYSA-N	306.318	0.330	0	40	DCAB	
CN(C)S(=O)(=O)NC[C@H]1CC(=O)N(c2ccc(F)cc2)C1	9036297	NURQUJFRFKCGQU-SNVBAGLBSA-N	315.370	0.575	0	40	DCAB	
Cn1c(COc2ccc(-c3nnco3)cc2)cc(=O)n(C)c1=O	11384928	NNAHMRGFEHNFSC-UHFFFAOYSA-N	314.301	0.713	0	40	DCAB	
COC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1cccc2cn[nH]c12	25028625	BRAMXPUDMUUUME-LLVKDONJSA-N	316.317	0.067	0	40	DCAB	
C[C@@H]1CN(S(=O)(=O)CCNC(=O)C2CCC2)C[C@@H](C)O1	29188674	OWKYPKZEPFPEQD-GHMZBOCLSA-N	304.412	0.342	0	40	DCAB	
O=C1COc2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2N1	41237502	BWQOZCRSFSVIKJ-SECBINFHSA-N	312.347	0.475	0	40	DCAB	
CNS(=O)(=O)c1ccc(C)c(C(=O)NC[C@@H]2CCOC2)c1	41370265	KYJMTKMEJVCLSJ-NSHDSACASA-N	312.391	0.669	0	40	DCAB	
CN(Cc1ccc(Br)o1)C(=O)Cn1cnnn1	42752943	BZVRWZLRQUJPHE-UHFFFAOYSA-N	300.116	0.687	0	40	DCAB	
O=C(NC[C@@H]([C@@H]1CCOC1)N1CCOCC1)c1ccncc1	44911462	MFGWDIFEUZZWRK-CABCVRRESA-N	305.378	0.549	0	40	DCAB	
Cn1ccc(C(=O)N2CCN(Cc3cccnc3)CC2)cc1=O	45056974	DOAJWMQPFYTFRG-UHFFFAOYSA-N	312.373	0.738	0	40	DCAB	
CC(C)CN1C[C@@H](C(=O)NC[C@@H]2CCS(=O)(=O)C2)CC1=O	45897826	JEMKBSIEHSPCHA-RYUDHWBXSA-N	316.423	0.042	0	40	DCAB	
O=C(NCc1nnc2n1CCC2)[C@H]1CC(=O)N(CC2CC2)C1	46329942	MYSPTBDZKGYANI-NSHDSACASA-N	303.366	0.099	0	40	DCAB	
CN(Cc1ncc(C(=O)O)cn1)S(=O)(=O)c1ccccc1	49468376	XDVIXBFMKJTQHH-UHFFFAOYSA-N	307.331	0.996	0	40	DCAB	
CN(C)C(=O)Cn1cc(C(=O)N2CCc3sccc3C2)nn1	56973327	MLXHXBJFTTUUQG-UHFFFAOYSA-N	319.390	0.626	0	40	DCAB	
Cc1cc(NC(=O)CN2CCN(Cc3nccn3C)CC2)no1	69371446	RFHNKZFPJULKRE-UHFFFAOYSA-N	318.381	0.473	0	40	DCAB	
NC(=O)c1ccc(CN2CCO[C@H](Cn3cccn3)C2)cc1	69415372	CZSYPLSMDCHLAP-HNNXBMFYSA-N	300.362	0.883	0	40	DCAB	
Cn1ncc2c(=O)[nH]c(NCCNC(=O)C3CCCCC3)nc21	69562684	WVCFRUBJRFYLNP-UHFFFAOYSA-N	318.381	0.765	0	40	DCAB	
Cc1cc(NC(=O)[C@@H](C)N2CCO[C@H](Cn3cncn3)C2)on1	71876563	GOOIXLIKKCBGSR-NEPJUHHUSA-N	320.353	0.303	0	40	DCAB	
CC(=O)Nc1nc(CN2CCO[C@@H](Cn3cncn3)C2)cs1	72253362	CJATWXOHNZSEFX-GFCCVEGCSA-N	322.394	0.594	0	40	DCAB	
O=C(c1nccs1)C1CCN(C(=O)CCn2cnnn2)CC1	72334834	BPVBJNXCNAAXMR-UHFFFAOYSA-N	320.378	0.641	0	40	DCAB	
O=C([C@@H]1CSc2ccccc2O1)N1CCN(CCO)CC1	75604849	UGOWQSIHILZFAH-ZDUSSCGKSA-N	308.403	0.676	0	40	DCAB	
Cc1nonc1NC(=O)CN(C)S(=O)(=O)c1ccccc1	76279105	OYKKGXXYNOSPHC-UHFFFAOYSA-N	310.335	0.637	0	40	DCAB	
CC(=O)N1CCCN([C@@H]2CN([C@@H]3C[C@@H](C)OC3=O)C[C@@H]2C)CC1	84685854	IOTZDPAQXYFIAN-SJXGUFTOSA-N	323.437	0.565	0	40	DCAB	
CCS(=O)(=O)NCCCN1CC[C@H](Oc2cccnc2)C1	89274454	SPMBSNRXFQQBKP-AWEZNQCLSA-N	313.423	0.864	0	40	DCAB	
COC(=O)CCN1CC[C@H](NC(=O)c2cc(F)ccc2O)C1=O	95452863	FHWSPBQSQNUSPD-NSHDSACASA-N	324.308	0.425	0	40	DCAB	
CCOC[C@@H]1CC2(CCN(C(=O)CS(C)(=O)=O)CC2)CO1	96105912	WAVPYVXFORCARU-LBPRGKRZSA-N	319.423	0.465	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CC3(CCN(CC4CC4)C3)C2)c1	96202656	QXFRIARGWULAHD-UHFFFAOYSA-N	310.423	0.527	0	40	DCAB	
C[C@@H](C(=O)/N=c1\[nH]nc(Cc2cccc(F)c2)[nH]1)n1cncn1	96500666	QUDNVKBHJQBHOY-VIFPVBQESA-N	315.312	0.748	0	40	DCAB	
Cc1nc2n(n1)CCC[C@@H]2NS(=O)(=O)CC[C@H]1CCCO1	97015069	NUTCQMFINAKTIG-NEPJUHHUSA-N	314.411	0.910	0	40	DCAB	
C[C@@H](C(=O)N1CCOCC1)N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	101148454	GQFYVVVSHXWIHH-PJSNJIKXSA-N	304.346	0.041	0	40	DCAB	
Cc1ccc(-c2nc(C(=O)NC(C)(CO)CO)cs2)n1C	195567823	PCRDXFYWADSQKM-UHFFFAOYSA-N	309.391	0.930	0	40	DCAB	
O=C(NCCCN[C@H]1CCS(=O)(=O)C1)C1CCCCC1	217345099	ADOOGJKDKSFSRL-ZDUSSCGKSA-N	302.440	0.850	0	40	DCAB	
CN(C)C(=O)[C@]1(C)CC(c2cnc(N3CCOCC3)nc2)=NO1	226085038	PVLKAFPKOPTERM-HNNXBMFYSA-N	319.365	0.285	0	40	DCAB	
CCOCC[C@H]1CN(S(=O)(=O)N(C)C)Cc2ccnn21	247938964	HVTUMSZEQTWZMI-LBPRGKRZSA-N	302.400	0.473	0	40	DCAB	
COCC(=O)N1CC[C@H](Cc2cncc(-c3cncn3C)n2)C1	257330501	XORPQYICIDVOKW-GFCCVEGCSA-N	315.377	0.915	0	40	DCAB	
C[C@@H]1C[C@H]1C(=O)N1CC2(C1)OCC[C@H]2COCC(=O)N(C)C	306137056	QKJRRKDUDSCCON-FRRDWIJNSA-N	310.394	0.365	0	40	DCAB	
COC(=O)c1ccc(C(=O)NCCN2C(=O)COC2=O)cc1	575617256	VCCKPLBZEASLSN-UHFFFAOYSA-N	306.274	0.182	0	40	DCAB	
CO[C@]1(CCC(N)=O)CCCN(C(=O)c2cnc(C)nc2C)C1	585277992	OLDHWRUDFNQOTB-INIZCTEOSA-N	320.393	0.980	0	40	DCAB	
COCCN1CC[C@]2(CCCN(C(=O)C3CC(O)C3)CC2)C1=O	1614947373	GJXJKCOEOKSICI-MQBCKMQZSA-N	324.421	0.635	0	40	DCAB	
Cc1nccnc1C(=O)N1CC[C@]2(COCC(=O)N(C)C2)C1	2037984498	CODPGHZGNFKLKF-OAHLLOKOSA-N	304.350	0.106	0	40	DCAB	
O=C(O)CC[C@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)O	3358670	HLWUFGHBMPJCRM-VIFPVBQESA-N	321.738	0.936	0	40	DCAB	
COC(=O)CN1C(=O)N/C(=C/c2cccc(OC)c2OC)C1=O	5006654	ABBPSBHKEOXREZ-JXMROGBWSA-N	320.301	0.770	0	40	DCAB	
Cc1cc(C)c(CNC(=O)C[C@H]2CCS(=O)(=O)C2)c(=O)[nH]1	7118692	ONZUMAGPTZFPCS-LLVKDONJSA-N	312.391	0.433	0	40	DCAB	
CCc1ccc(S(=O)(=O)NCCn2ncccc2=O)cc1	11856350	VIQGINJFXFDFOC-UHFFFAOYSA-N	307.375	0.784	0	40	DCAB	
Cc1nnc(COC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)o1	12848187	CEOODAPMNVURAL-QWRGUYRKSA-N	321.333	0.987	0	40	DCAB	
O=C(CNCCN1CCOCC1)N1CCc2ccccc2C1	22029723	WORHSDPBQZQBEQ-UHFFFAOYSA-N	303.406	0.493	0	40	DCAB	
O=C(CNCCN1CCOCC1)Nc1ccc2c(c1)OCCO2	22794624	WZWVRQGSCRKPFJ-UHFFFAOYSA-N	321.377	0.318	0	40	DCAB	
Cc1noc(C)c1CC(=O)N1CCC[C@H](NS(C)(=O)=O)C1	29191803	SNFPVEAGBJUZKP-NSHDSACASA-N	315.395	0.374	0	40	DCAB	
COC(=O)CNC(=O)[C@H](C)N1CCO[C@@H](c2ccc(F)cc2)C1	29659042	QBDAAHTXUQKVCH-SMDDNHRTSA-N	324.352	0.877	0	40	DCAB	
CC[C@@H](C)NC(=O)Cn1nnn(-c2ccccc2Cl)c1=O	29950390	HGVIEAZPIXFXDH-SECBINFHSA-N	309.757	0.997	0	40	DCAB	
COc1cc2ncnc(N3CCN(CCO)CC3)c2cc1OC	32544378	AMHSUWSTPMBMPU-UHFFFAOYSA-N	318.377	0.761	0	40	DCAB	
O=C(O)CCN1CCN(S(=O)(=O)c2ccccc2F)CC1	35122371	BJQQKNCKYFRCFG-UHFFFAOYSA-N	316.354	0.607	0	40	DCAB	
COC(=O)CCNS(=O)(=O)c1cccc(C(=O)OC)c1	40429725	QRHSXGVIPWLUGT-UHFFFAOYSA-N	301.320	0.315	0	40	DCAB	
CCNC(=O)CN1CCN(CCc2ccc(OC)cc2)CC1	44739776	QKDSCJWWESVNDW-UHFFFAOYSA-N	305.422	0.991	0	40	DCAB	
C[C@@H](Cn1cccn1)NC(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1	44934105	NIXRNUJLQQUWJU-UWVGGRQHSA-N	318.299	0.799	0	40	DCAB	
COC[C@H](C)NC(=O)CS(=O)(=O)c1cc(F)ccc1F	44947473	ZQKKPDOBENABLU-QMMMGPOBSA-N	307.318	0.890	0	40	DCAB	
O=C(NCc1ccoc1)NC[C@H]([C@@H]1CCOC1)N1CCOCC1	44967825	HTVQNXXMENSRCR-HUUCEWRRSA-N	323.393	0.816	0	40	DCAB	
O=C(NCc1cccnc1-n1cncn1)N1CCSCC1	44969085	PGLASPLSBGVECM-UHFFFAOYSA-N	304.379	0.921	0	40	DCAB	
CCc1nnsc1C(=O)NCCn1nc2ccccn2c1=O	57240027	IEUIEUBRJQBGEK-UHFFFAOYSA-N	318.362	0.340	0	40	DCAB	
CCn1nnc(NC(=S)NC(=O)COc2ccccc2C)n1	57316515	YRKQUPHGSRHSEZ-UHFFFAOYSA-N	320.378	0.893	0	40	DCAB	
CCCCn1nnnc1CN1C(=O)CS/C1=C\C(=O)OC	58141475	GOKVEFZAKZNAEY-WDZFZDKYSA-N	311.367	0.563	0	40	DCAB	
COCCN(CC(N)=O)S(=O)(=O)c1cccc(Cl)c1	58179115	KYPYCJRAYADMGC-UHFFFAOYSA-N	306.771	0.462	0	40	DCAB	
CCN1CCN(C(=O)[C@@H](C)N[C@H](C)Cn2cc(C)cn2)CC1	69814987	QFUQHHSVHFJNSU-HUUCEWRRSA-N	307.442	0.722	0	40	DCAB	
CC(C)=CC(=O)N[C@H]1CS(=O)(=O)C[C@H]1N1CCCCC1	69841274	KPZQPNVESYWXJW-QWHCGFSZSA-N	300.424	0.720	0	40	DCAB	
CC(=O)N1CCC[C@H]1[C@H]1CCCN1CCCNS(C)(=O)=O	71880430	YYRULRZZUZDEDP-KGLIPLIRSA-N	317.455	0.401	0	40	DCAB	
CC(C)[C@@H](NC(=O)c1cccs1)C(=O)NC[C@@H]1CCC(=O)N1	72283682	YHPAXXMRLPZUTQ-GXFFZTMASA-N	323.418	0.897	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H](c2cnc(CCC(=O)O)cn2)C1	72344315	KRZNEDYBFXDXCR-JTQLQIEISA-N	313.379	0.633	0	40	DCAB	
COc1ccc(-n2nnc(C(=O)NCc3ccncc3)n2)cc1	75163492	PMIHMPGODWTWAB-UHFFFAOYSA-N	310.317	0.996	0	40	DCAB	
O=C1CNC(=O)N1CCN1CCO[C@@H](c2ccc(F)cc2)C1	75609391	UFCMTJMEKRPSRK-CYBMUJFWSA-N	307.325	0.751	0	40	DCAB	
CN(CCOC(=O)[C@H]1CCS(=O)(=O)C1)C(=O)OC(C)(C)C	78715073	MSPSGQHAPQRXMJ-JTQLQIEISA-N	321.395	0.831	0	40	DCAB	
C[C@H]1C[C@H](C)CN(C(=O)CN(C)C2CCS(=O)(=O)CC2)C1	79470056	KJNSYVNGJSSWOS-STQMWFEESA-N	316.467	1.000	0	40	DCAB	
Cc1noc(CCCC(=O)N2CCN([C@H]3CCC[C@H]3O)CC2)n1	84286672	JIIUNZJPVDXSLH-UONOGXRCSA-N	322.409	0.758	0	40	DCAB	
Cn1c(CNCC2(C(N)=O)CCOCC2)nc2ccccc21	86250668	MYCUAEXSGYZLSS-UHFFFAOYSA-N	302.378	0.945	0	40	DCAB	
CC[C@@H]1CN(C(=O)COc2cc(C)on2)CCN1CCOC	89949223	DTANAPLMJYAHRH-CYBMUJFWSA-N	311.382	0.931	0	40	DCAB	
CCS(=O)(=O)NCC(=O)N[C@@H](C)Cc1cccc(F)c1	95442946	NIBTZESKFISPOQ-JTQLQIEISA-N	302.371	0.812	0	40	DCAB	
CN(C)CCN1CCOC[C@]2(CCCN(c3ncccn3)C2)C1	96076363	KSRMAPMHYZEFTO-QGZVFWFLSA-N	319.453	0.957	0	40	DCAB	
CS(=O)(=O)NCc1cncc2c1CCN([C@@H]1CCOC1)C2	96100531	MYPHOGGJEJVLHP-CYBMUJFWSA-N	311.407	0.278	0	40	DCAB	
CCn1cc(N2C[C@H](C(=O)N3CCSCC3)CC2=O)cn1	96101461	OWIBZHJZZXAKSI-LLVKDONJSA-N	308.407	0.831	0	40	DCAB	
COCCC(=O)N1CC[C@]2(COCc3cnc(N(C)C)nc32)C1	96244044	SHWNGBPOZIJFKI-MRXNPFEDSA-N	320.393	0.579	0	40	DCAB	
CS(=O)(=O)N1Cc2nc(C(=O)NCc3ccccc3)oc2C1	96266061	NLHAYNAEIMAEOV-UHFFFAOYSA-N	321.358	0.880	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCCC(=O)N[C@H](C)CO)c(C)c1	97203028	OFFLPZHRUFNHNZ-GFCCVEGCSA-N	314.407	0.469	0	40	DCAB	
C[C@H](COc1ccc(F)cc1)NC(=O)CC[C@@H]1NC(=O)NC1=O	97915170	WDDQZGAZRPGRMP-SKDRFNHKSA-N	323.324	0.697	0	40	DCAB	
Cc1nc2cc(=O)[nH]n2c(C)c1CC(=O)NCc1nccs1	104852164	YJZNGPNKMVTYEK-UHFFFAOYSA-N	317.374	0.955	0	40	DCAB	
CN(C)S(=O)(=O)N1CCC[C@@H](Cc2cnc(N)cn2)CC1	257236657	HDCUXZOFZBRMQQ-LLVKDONJSA-N	313.427	0.510	0	40	DCAB	
CNC(=O)[C@H]1CN(C(C)C)CCN1C(=O)COc1ccccc1	257329996	XMIIHHYMZGMWOM-OAHLLOKOSA-N	319.405	0.733	0	40	DCAB	
O=C(CN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)NC[C@@H]1CCCO1	408688790	XNWZLNMRTFHSRB-FFNLUWKOSA-N	306.362	0.313	0	40	DCAB	
O=C(CCn1cnnn1)NCc1cc(Cl)cc2c1OCOC2	524735198	FMEZYIDNBLRHDJ-UHFFFAOYSA-N	323.740	0.900	0	40	DCAB	
Cn1cnc2c1C[C@@H](CNc1ncccn1)N(S(C)(=O)=O)C2	585094855	QEYIJOVWXYZLNS-JTQLQIEISA-N	322.394	0.009	0	40	DCAB	
CCCCNC(=O)[C@@H](C)N1CC[C@H](c2cc(O)nc(O)n2)C1	585140772	JJPWTNSGDLSSHQ-MNOVXSKESA-N	308.382	0.982	0	40	DCAB	
O[C@H]1[C@H](NCc2cccs2)[C@H]2CO[C@H](O2)[C@@H]1n1ccnc1	952844772	IDUKSPLZDXRYDI-XGFWRYKXSA-N	307.375	0.760	0	40	DCAB	biogenic,in-vitro
CS(=O)(=O)N1CC[C@@H]2CN(C(=O)c3cccs3)C[C@@H]21	1565542065	HYPKPBVWJPJXKL-ZJUUUORDSA-N	300.405	0.854	0	40	DCAB	
O=C1CCCN1Cc1nnc2n1CCN(C(=O)C1(F)CC1)CC2	1565550322	YWBBKVRZSRLHOB-UHFFFAOYSA-N	321.356	0.287	0	40	DCAB	
Cc1cc(N2CCC3(CC2)NC(=O)NC3=O)n2nccc2n1	1888913271	QUBBMVQXNLIIIK-UHFFFAOYSA-N	300.322	0.216	0	40	DCAB	
NC(=O)c1cc(OC2CN(C(=O)C3CCOCC3)C2)ccn1	1889111306	CSXCBCHOQYBFSV-UHFFFAOYSA-N	305.334	0.197	0	40	DCAB	
CN(C)CC(=O)N[C@@H]1CCc2onc(C(=O)NCC3CC3)c2C1	2055738804	RMBDIXFKFKPLMG-LLVKDONJSA-N	320.393	0.350	0	40	DCAB	
COCCNC(=O)[C@]12C[C@@H]1CCN2C(=O)c1cc(C)nn1C	2056224990	ORDKYVVIZPGGBH-NHYWBVRUSA-N	306.366	0.096	0	40	DCAB	
COc1cc(/C=c2/sc3ncnn3c2=O)cc(OC)c1OC	208373	RXIWKXLJRRVHBV-IZZDOVSWSA-N	319.342	0.725	0	40	DCAB	
COCCNC(=O)CCNS(=O)(=O)c1ccc(C)cc1	3021161	FYKVURHRFMTEOD-UHFFFAOYSA-N	300.380	0.426	0	40	DCAB	
O=C1N(C2CCCCC2)C[C@@H]2[C@H](c3cccnc3)NN[C@@]12O	5106209	FOIFNJFBTJSUIH-YCPHGPKFSA-N	302.378	0.710	0	40	DCAB	
Cn1c(=O)c2c(ncn2CCOc2ccc(F)cc2)n(C)c1=O	5263218	DKMHIIJWMGGBBH-UHFFFAOYSA-N	318.308	0.652	0	40	DCAB	
C[C@H]1C(=O)O[C@@H]2CCn3ccc(c32)COC(=O)[C@](C)(O)[C@]1(C)O	6037256	ZONSVLURFASOJK-LLAGZRPASA-N	323.345	0.671	0	40	DCAB	in-vitro
Cc1ccnc2nc(C(=O)Nc3ccc(-n4cnnn4)cc3)nn12	7265604	FTYMKUJBTBLBLC-UHFFFAOYSA-N	321.304	0.661	0	40	DCAB	
O=C(NCCN1CCOCC1)[C@@H]1CC(=O)N(c2ccccc2)C1	21346345	FBTLBMVRGXSPAM-CQSZACIVSA-N	317.389	0.488	0	40	DCAB	
CC(C)N1C(=O)C(=O)N(CC(=O)N(C)Cc2cccs2)C1=O	24311493	FJKQIXGRGLZOMN-UHFFFAOYSA-N	323.374	0.906	0	40	DCAB	
C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1cnn(C)c1)C2=O	25305479	YEYQIEORMVALHO-BONVTDFDSA-N	319.365	0.859	0	40	DCAB	
CS(=O)(=O)N1CCN(Cn2c(=O)oc3ccccc32)CC1	28787174	XEIRFUVSLAXREY-UHFFFAOYSA-N	311.363	0.129	0	40	DCAB	
Cc1cc(C)c(C(N)=O)c(N(C)C[C@H](C)N2CCOCC2)n1	32558413	NATWLTFZJVFRDN-ZDUSSCGKSA-N	306.410	0.954	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H]1C(=O)NCCc1cccc(F)c1	32715890	OFFURJKNYAILGS-ZDUSSCGKSA-N	314.382	0.908	0	40	DCAB	
NS(=O)(=O)c1ccc(CNC(=O)NCc2ccoc2)cc1	42954011	NPTYSACPWQHIMK-UHFFFAOYSA-N	309.347	0.926	0	40	DCAB	
CCNC(=O)CNC(=O)c1ccc2c(O)[nH]c(=S)nc2c1	48302791	LAAKPNBBHILKER-UHFFFAOYSA-N	306.347	0.864	0	40	DCAB	
C[C@@H](NC(=O)NC(C(N)=O)C(N)=O)c1ccc(Cl)s1	48448224	JXYGWGXKEMYPLB-SCSAIBSYSA-N	304.759	0.101	0	40	DCAB	
CCS(=O)(=O)N1CCN(C(=O)[C@@H]2C[C@H]2c2cccnc2)CC1	52152478	JSCYJJQTLROYJD-UONOGXRCSA-N	323.418	0.679	0	40	DCAB	
COC(=O)COc1ccc(NC(=O)Cn2cnnn2)c(C)c1	55906638	BCQBANIMMSUXRM-UHFFFAOYSA-N	305.294	0.172	0	40	DCAB	
Cc1noc([C@@H](C)N2CCN(CCn3ccccc3=O)CC2)n1	69348215	TWFOBUZBPTYBJV-CYBMUJFWSA-N	317.393	0.919	0	40	DCAB	
Cc1cnc(C(=O)NC[C@H](Cc2ccc(F)cc2)C(N)=O)cn1	71826896	FPJCOIWPXPXUIL-LBPRGKRZSA-N	316.336	0.998	0	40	DCAB	
CN(Cc1nc2c(c(=O)[nH]c(=O)n2C)n1C)CC1CCCCC1	71828125	ZQHXRNMDGGWPSJ-UHFFFAOYSA-N	319.409	0.972	0	40	DCAB	
Cc1cc(C)n2ncc(-c3noc(CNS(C)(=O)=O)n3)c2n1	72274935	MEQMXARZYDXPLB-UHFFFAOYSA-N	322.350	0.445	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1nn(-c2ccccc2)cc1O	72857106	UCNKNPJUARPDLC-JTQLQIEISA-N	321.358	0.495	0	40	DCAB	
NC(=O)[C@@H](NCC1CCN(CCO)CC1)c1ccc(F)cc1	75602798	FCPRHHLDGNGXDN-HNNXBMFYSA-N	309.385	0.646	0	40	DCAB	
CCNS(=O)(=O)CCNC(=O)c1ccc(F)c(F)c1F	78736630	NYXDTBRRDABNBB-UHFFFAOYSA-N	310.297	0.773	0	40	DCAB	
CC(C)[C@@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)O	85432489	WYNUVWKXIBKXMI-LLVKDONJSA-N	307.354	0.417	0	40	DCAB	
CN(C)c1nc(N)nc(Cn2nc(C(F)(F)F)ccc2=O)n1	89326866	UGNANBFKEMNRLX-UHFFFAOYSA-N	315.259	0.144	0	40	DCAB	
O=C(O)c1ccc(CNS(=O)(=O)c2cncc(F)c2)o1	94554803	CRYSCSLIVZDMEY-UHFFFAOYSA-N	300.267	0.990	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2CCOC[C@@H]2C(N)=O)c(F)c1	95455717	QNPIYOXFSQNJLY-SNVBAGLBSA-N	302.327	0.009	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)N1CC[S@](=O)C(C)(C)C1	96475492	QYFYLNBCSUMRON-GOSISDBHSA-N	306.409	0.823	0	40	DCAB	
CCCOC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(C[C@@H]4CCCO4)C(=O)[C@H]13)O2	100885799	CWKHMXLOOBRICA-JEJJNBGPSA-N	321.373	0.901	0	40	DCAB	
O=C1NCCCC[C@H]1N[C@@H]1CC(=O)N(c2ccccc2)C1=O	101339364	QRLYMGHWKKAQIU-CHWSQXEVSA-N	301.346	0.577	0	40	DCAB	
Cc1n[nH]c([C@@H]2CN(C(=O)[C@H]3C[C@H]3c3cnn(C)c3)CCO2)n1	106917994	WZZLMOHHNZHHFL-AVGNSLFASA-N	316.365	0.550	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)O)ccc1NCCCOC	217406461	FMNJKNQKAIAYDA-UHFFFAOYSA-N	302.352	0.741	0	40	DCAB	
CCS(=O)(=O)N1CCN(c2cc(C(F)(F)F)ncn2)CC1	225730088	AQKQUOCFTUQJRY-UHFFFAOYSA-N	324.328	0.967	0	40	DCAB	
Cc1nc(NS(C)(=O)=O)sc1C(=O)N1CCN(C)CC1	225878550	MYTHTIDLMVRPIA-UHFFFAOYSA-N	318.424	0.211	0	40	DCAB	
CCC[C@]1(C(=O)OC)N[C@H](c2ccco2)[C@@H]2C(=O)N(C)C(=O)[C@H]21	245230625	VKWUBLVZBOKIQT-JBBSTSQOSA-N	320.345	0.867	0	40	DCAB	
O=c1c2ccccc2nnn1NS(=O)(=O)c1ccccc1	255190328	WMHSFLCKBMFEMI-UHFFFAOYSA-N	302.315	0.724	0	40	DCAB	
Cn1cc(C(=O)N[C@@H]2CCC[C@@H](Oc3cccnc3)[C@@H]2O)cn1	257311349	UJAKGOXSEZJNCC-RBSFLKMASA-N	316.361	0.906	0	40	DCAB	
CS(=O)(=O)c1cccnc1N1CCN(c2ncccn2)CC1	302461590	RQITYKDIKUGCOQ-UHFFFAOYSA-N	319.390	0.602	0	40	DCAB	
CC[C@@H]1CN(C(=O)c2ncc(OC)cn2)C[C@H]1N1CCOCC1	556393097	CDGUFNVBGPDBEW-TZMCWYRMSA-N	320.393	0.668	0	40	DCAB	
CCCCc1ncc(CN2CCOC[C@](O)(CC(=O)NC)C2)[nH]1	585279423	LYMSGMHDMNQVHS-INIZCTEOSA-N	324.425	0.452	0	40	DCAB	
C=CC(=O)Nc1ccc(O)c(C(=O)NCCC(=O)N(C)C)c1	1520799909	JPQQYSZWZSKFBE-UHFFFAOYSA-N	305.334	0.725	0	40	DCAB	
CN1CCC[C@]2(C1)CN(C(=O)CCc1cncnc1)CCO2	1565550338	ZLRMEOLNOSWULG-INIZCTEOSA-N	304.394	0.732	0	40	DCAB	
COC[C@@H]1CN(C(=O)c2cccc(=O)n2C)Cc2cn(C)nc21	1614931877	GSOHEPQBZROSOW-LBPRGKRZSA-N	316.361	0.505	0	40	DCAB	
COCCN1CCC[C@]12CCCN(C(=O)c1ncn(C)n1)C2	1614935213	VIUQPIBUEWWERS-HNNXBMFYSA-N	307.398	0.532	0	40	DCAB	
Cc1cc(C(=O)N2CC[C@@](O)(CN3CCCC3)C2)nc(O)n1	1848356157	DVLKVJPNLCIDMA-OAHLLOKOSA-N	306.366	0.163	0	40	DCAB	
O=c1n(C[C@H]2CCCOC2)nc2c(-n3ccnc3)nccn12	1888881783	UIPTWYPKCRAADJ-LLVKDONJSA-N	300.322	0.503	0	40	DCAB	
COc1cnc(N2CCC[C@H](NS(=O)(=O)C3CC3)C2)nc1	1889110020	ZLGJSKNQAMTIQN-JTQLQIEISA-N	312.395	0.536	0	40	DCAB	
Cc1cccc(CN2CCO[C@@]3(COCC(=O)N(C)C3)C2)n1	2037981215	ZSOODLJVQDGWBX-MRXNPFEDSA-N	305.378	0.450	0	40	DCAB	
C[C@H]1NC(=O)COC12CCN(C(=O)CCc1ccc[nH]1)CC2	2055713742	FHNGBAAXOLWGGP-GFCCVEGCSA-N	305.378	0.843	0	40	DCAB	
COCc1ccc(CNC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	47594638	OZPLBPWNICQCOC-CYBMUJFWSA-N	312.391	0.819	0	40	DCAB	
CCS(=O)(=O)N1CCC(NC(=O)[C@@H](C)OCC(C)C)CC1	42467682	PYXDTTCABUOVIZ-GFCCVEGCSA-N	320.455	0.978	0	40	DCAB	
O=C1O[C@H](C(=O)NCc2nnc3n2CCC3)Cc2ccccc21	42663646	TZOJQSDATLJLOW-LBPRGKRZSA-N	312.329	0.622	0	40	DCAB	
CNC(=O)NC(=O)CSc1nncn1-c1ccccc1F	6129195	BOCDRMGKGRFBCS-UHFFFAOYSA-N	309.326	0.954	0	40	DCAB	
Cn1c(NS(=O)(=O)c2ccccc2)c(N=O)c(=O)[nH]c1=O	6270350	ZTGJPNQAWHRIRY-UHFFFAOYSA-N	310.291	0.272	0	40	DCAB	
COCCCNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCC(C)C	6616134	OGMMQJVIPQHUTD-NEPJUHHUSA-N	302.371	0.367	0	40	DCAB	
C[C@H](NCC(=O)N[C@H]1CCCCNC1=O)[C@H](C)n1cccn1	106790229	PRIMPMOUSGXAIZ-AVGNSLFASA-N	307.398	0.207	0	40	DCAB	
COC(=O)C1=NN(N=O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12	101022429	NKXLTYSZOUSQJX-GXSJLCMTSA-N	316.273	0.066	0	40	DCAB	
CN(C(=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)O)[C@@H]1CCS(=O)(=O)C1	170626205	XGVURVQFZYSRLN-LVEVGFFFSA-N	313.375	0.155	0	40	DCAB	
O=C1CCCCCN1CC(=O)N1CCC[C@@H](n2cncn2)C1	72272252	CNIAXIZZULKDQE-CYBMUJFWSA-N	305.382	0.844	0	40	DCAB	
O=C(NCCCNS(=O)(=O)c1ccccc1)c1cnccn1	7871494	WXBVANBEAKNVDS-UHFFFAOYSA-N	320.374	0.575	0	40	DCAB	
C[C@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)N(C)Cc1ccco1	16381270	WNUVHCAPHDSJSJ-VXGBXAGGSA-N	314.407	0.745	0	40	DCAB	
Cn1ncc2c(Nc3ccc(S(N)(=O)=O)cc3)ncnc21	9532174	QRAVPSZUJAXSQH-UHFFFAOYSA-N	304.335	0.754	0	40	DCAB	
COC[C@H](C)S(=O)(=O)NC[C@H](C(C)C)N1CCOCC1	69699301	BBQOAYKTLMUJTJ-QWHCGFSZSA-N	308.444	0.298	0	40	DCAB	
COc1cc(C)nc(N2CCN(C(=O)[C@H]3CCCO3)CC2)n1	69740119	WKKOKVNKPFPKPD-GFCCVEGCSA-N	306.366	0.621	0	40	DCAB	
O=S(=O)(c1c[nH]cn1)N1CCN(Cc2ccncc2)CC1	70416521	JNGHVGNSVSDVDU-UHFFFAOYSA-N	307.379	0.311	0	40	DCAB	
Nc1cc(=O)[nH]c(SCn2nnc3ccccc3c2=O)n1	18158228	UKDDVPFPJLOQMN-UHFFFAOYSA-N	302.319	0.207	0	40	DCAB	
C[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCN(C)CC1	69131528	FRLAMFHFLNRVJR-LBPRGKRZSA-N	311.407	0.127	0	40	DCAB	
C[C@@H]1CCC[C@H](OCC(=O)NS(=O)(=O)c2ccnn2C)C1	408475619	GBXFBNGWZZYKJJ-MNOVXSKESA-N	315.395	0.820	0	40	DCAB	
Cn1cc(S(=O)(=O)N2CCN(Cc3ccco3)CC2)cn1	36611150	NIXAITLWQDFHRK-UHFFFAOYSA-N	310.379	0.520	0	40	DCAB	
C[C@H]1CN(C(=O)CN2CCC[C@@H]2c2ccc(O)nn2)C[C@@H](C)O1	528792912	WDZBXDQVLXNBHO-MBNYWOFBSA-N	320.393	0.955	0	40	DCAB	
NC(=O)Cn1c(=O)n(Cc2cccs2)c(=O)c2cccnc21	6805204	KRXNRDWXASDXHW-UHFFFAOYSA-N	316.342	0.153	0	40	DCAB	
CC[C@@H]1[C@@H](CO)CCN1C(=O)c1cc(O)nc2ncn(C)c12	565212630	JOGVQRIRMFFCEJ-MWLCHTKSSA-N	304.350	0.907	0	40	DCAB	
CCCCC(=O)N([C@@H](C)C(=O)OC)[C@@H]1CCS(=O)(=O)C1	32641311	FKOUTUHZWHZKNC-WDEREUQCSA-N	305.396	0.754	0	40	DCAB	
CCOC(=O)[C@@]1(N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(F)cc1	218435360	RSPYTXSSTGQENQ-GVXVVHGQSA-N	301.339	0.597	0	40	DCAB	
Cc1c(CNC(=O)c2cc(NC(=O)C3CC3)n(C)n2)cnn1C	46089093	GRGGEKMXEPMIPX-UHFFFAOYSA-N	316.365	0.741	0	40	DCAB	
CN1CCN(Cc2nc(C3(O)CCN(C)CC3)cs2)CC1	225471754	SGQHUVFKCYVVBC-UHFFFAOYSA-N	310.467	0.804	0	40	DCAB	biogenic,in-vitro
CN(C)C(=O)CNC(=O)[C@]1(C)Sc2ccccc2N(C)C1=O	40808251	VEJDEVQJULDVBU-HNNXBMFYSA-N	321.402	0.718	0	40	DCAB	
CC[C@H](O)CN1CCN(C(=O)CCCNc2ncccn2)CC1	69895720	YSKQGLWSVTYEHJ-AWEZNQCLSA-N	321.425	0.584	0	40	DCAB	
Cc1cc(C(=O)N2CCc3ncc(CN(C)C)n3CC2)no1	96196801	QBHRWLDGJPTFOT-UHFFFAOYSA-N	303.366	0.940	0	40	DCAB	
CN(C)C(=O)NCc1nnc2n1CCN(Cc1cccnc1)C2	96084952	CDCMFZRBWXRVHR-UHFFFAOYSA-N	315.381	0.460	0	40	DCAB	
COCCNC(=O)[C@H]1C[C@H]2[C@H](CCN2Cc2c(C)noc2C)O1	96183614	XWUSUCGWDLVCJM-SOUVJXGZSA-N	323.393	0.786	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCC(=O)NC[C@H]2CCCO2)cc1	240790900	AYMVZEGJWJINBD-GFCCVEGCSA-N	312.391	0.569	0	40	DCAB	
CN1[C@@H]2CN(C(=O)c3cnccn3)C[C@@H]3CC[C@H]1[C@](C)(C2)[C@@H]3O	257208081	BKQHSVWOBHVOMR-RPVAFNKOSA-N	316.405	0.782	0	40	DCAB	
Cc1nc(O)cc([C@@H]2CN(C(=O)Cn3ccnc3C)CCO2)n1	257280011	OJCHSJVSRCIMDF-ZDUSSCGKSA-N	317.349	0.596	0	40	DCAB	
O=S(=O)(N1CCOCC1)N1CCC[C@H](Cc2ccn[nH]2)C1	257288276	PTPACRCXEKPQEI-GFCCVEGCSA-N	314.411	0.241	0	40	DCAB	
O=C(O)CCCCc1nnc2nc(C(F)(F)F)[nH]n2c1=O	584905893	VQWJOCGTJMSCQU-UHFFFAOYSA-N	305.216	0.629	0	40	DCAB	
NC(=O)C1CCN(C(=O)COc2ccc3c(c2)C(=O)CC3)CC1	38488336	YFKPWCOOXZNDTN-UHFFFAOYSA-N	316.357	0.918	0	40	DCAB	
COc1cccc(S(=O)(=O)N2CC3(CC(=O)N(C)O3)C2)c1	1549168873	ZOMGDIVGERKRJC-UHFFFAOYSA-N	312.347	0.232	0	40	DCAB	
O=C(COC(=O)c1ccc(-n2cnnn2)cc1)Nc1ccon1	11683372	VALTULNATAZNAN-UHFFFAOYSA-N	314.261	0.446	0	40	DCAB	
O=C1[C@H]2Cc3ccccc3CN2C(=O)N1[C@H]1CCS(=O)(=O)C1	16031209	WPKUKLQILSUIFX-QWHCGFSZSA-N	320.370	0.563	0	40	DCAB	biogenic
O=C(c1cccnc1N1CCN(CCO)CC1)N1CCCC1	19815604	ILMYQBRDOSZTEW-UHFFFAOYSA-N	304.394	0.432	0	40	DCAB	
COC(=O)c1cccc(-n2ccn3c(O)nnc3c2=O)c1C	1888930636	YJNQFVXQSNIZNM-UHFFFAOYSA-N	300.274	0.681	0	40	DCAB	
Cc1ncc(C(=O)N2CC[C@@]3(COCC(=O)N(C)C3)C2)cn1	2037984939	SHPCSRYXDYFUHQ-HNNXBMFYSA-N	304.350	0.106	0	40	DCAB	
O=C([C@@H]1CN(C(=O)c2csnn2)[C@@H]2CCO[C@H]12)N1CCCC1	1565556194	YJAIBKSUFKYSSL-YUSALJHKSA-N	322.390	0.390	0	40	DCAB	
O=C(NCCn1nc(-c2ccco2)ccc1=O)c1ccno1	48985230	WTYNMUMGMLGXNV-UHFFFAOYSA-N	300.274	0.921	0	40	DCAB	
COc1cnc(N2CCO[C@H](C(=O)N3CCSCC3)C2)nc1	2298188903	GTWHCCKSWJNOPL-LBPRGKRZSA-N	324.406	0.266	0	40	DCAB	
Cn1ncc2c(=O)n(C[C@@H](O)COc3ccccc3F)cnc21	40490206	AVIUMTCTFKZVPY-SNVBAGLBSA-N	318.308	0.709	0	40	DCAB	
CN(C(=O)[C@H]1[C@@H](C(=O)O)[C@H]2C=C[C@H]1C2)[C@H]1CCS(=O)(=O)C1	100838736	XGVURVQFZYSRLN-NGDQXYMTSA-N	313.375	0.155	0	40	DCAB	
CN(C(=O)c1cn(-c2ccccc2)nn1)[C@@H]1CCS(=O)(=O)C1	40508787	RQVPEJNBRULQPR-GFCCVEGCSA-N	320.374	0.526	0	40	DCAB	
CCN1C[C@H](C(=O)NCc2ccc(-n3ccnc3)nc2)CC1=O	33044562	KFSMXEILEPNVGA-CYBMUJFWSA-N	313.361	0.752	0	40	DCAB	
Cc1cc(NC(=O)[C@@H]2CCCCN2S(C)(=O)=O)n(C)n1	41830074	STZAECMALPPEQK-JTQLQIEISA-N	300.384	0.481	0	40	DCAB	
CN(C)c1cccc(N2C(=S)N[C@H]3CS(=O)(=O)C[C@@H]32)c1	2416053	ZHZWZTVAUODNOE-RYUDHWBXSA-N	311.432	0.613	0	40	DCAB	
CCCCN(C)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1	23390383	DXXZBZYMHDNCDZ-UHFFFAOYSA-N	311.363	0.637	0	40	DCAB	
Cc1cnc(C(=O)NC[C@@H](C(C)C)N2CCN(C)CC2)cn1	42578932	BUXKPDFVPRIFPT-HNNXBMFYSA-N	305.426	0.787	0	40	DCAB	
CCOCCn1c(=O)c2c(nc3n(C)c(C)c(C)n23)n(C)c1=O	4386568	GMHZUCXPUDETPW-UHFFFAOYSA-N	319.365	0.340	0	40	DCAB	
CON(C)S(=O)(=O)c1cccc(C(=O)Nc2cc[nH]n2)c1	58192470	JPEWECCKLXJHOW-UHFFFAOYSA-N	310.335	0.844	0	40	DCAB	
CS(=O)(=O)N1CCO[C@H]2CCN(Cc3cccnc3)C[C@@H]21	108531337	DAAUEFMPTUQOQU-KBPBESRZSA-N	311.407	0.316	0	40	DCAB	
CN1C(=O)[C@@](NC(=O)c2ccncc2)(C(F)(F)F)N=C1O	2265166	MKPDUYUPBFHKGJ-JTQLQIEISA-N	302.212	0.456	0	40	DCAB	
CCc1cc(=O)n2nc(NCC[S@@](=O)CC)sc2n1	72284364	DOJYEOHERXQVDH-LJQANCHMSA-N	300.409	0.894	0	40	DCAB	
C[C@H]1CN2CCC[C@@H]2CN1S(=O)(=O)N(C)C1CCOCC1	72292500	CQXNRFADMRRSJN-GXTWGEPZSA-N	317.455	0.511	0	40	DCAB	
N[C@H](CS[C@H]1CC(=O)N(c2cccc(F)c2)C1=O)C(=O)O	100856001	ZOZJVPXVPDHDOS-ZJUUUORDSA-N	312.322	0.603	0	40	DCAB	
Cn1nnnc1SCCC(=O)NC(=O)NCc1ccccc1	11147749	XJFPMPGEKUHKNG-UHFFFAOYSA-N	320.378	0.718	0	40	DCAB	
Cc1cc2ccccc2n1CC(=O)NCCNS(C)(=O)=O	29682481	RHSCREOBQCVOBB-UHFFFAOYSA-N	309.391	0.615	0	40	DCAB	
CCCn1nc(C(=O)N[C@@H]2CCc3nccn3C2)ccc1=O	97197594	KAUIICNQQHIWEY-LLVKDONJSA-N	301.350	0.595	0	40	DCAB	
CC(=O)c1cccc(S(=O)(=O)N2CCC(C(N)=O)CC2)c1	3437799	DELLTWIHSNSFOQ-UHFFFAOYSA-N	310.375	0.775	0	40	DCAB	
Cc1cc(C)n(C[C@H](C)CNC(=O)CC[C@H]2NC(=O)NC2=O)n1	48410041	DNOGFUGOCIWLFK-BXKDBHETSA-N	321.381	0.240	0	40	DCAB	
CC1=C(C(N)=O)[C@@H](c2cccs2)N2NC(CCCO)=NC2=N1	4294238	UWAGTJLHCJESQV-GFCCVEGCSA-N	319.390	0.909	0	40	DCAB	
COCCNC(=O)COC(=O)/C=C/c1cnc2ccccc2n1	6579953	LNFRHKPJZHCZOS-VOTSOKGWSA-N	315.329	0.949	0	40	DCAB	
O=CNCCCCCCNC(=S)NC1=CCS(=O)(=O)C1	217402311	FXIVBNJTMBKZED-UHFFFAOYSA-N	319.452	0.069	0	40	DCAB	
O=C(NCCS(=O)(=O)N1CCCC1)c1cccc2ccnn12	72129122	RSFURXWWJPCUNQ-UHFFFAOYSA-N	322.390	0.490	0	40	DCAB	
CC(=O)N1CCC[C@@H]1[C@H]1CCCN1CCCS(C)(=O)=O	69924121	JSTBYRSMTWHRHU-ZIAGYGMSSA-N	302.440	0.896	0	40	DCAB	
C[C@@H]1CN(CCNS(=O)(=O)c2ccccc2)[C@H](C)CN1C	95454177	YNGKKOOEXYJVJC-ZIAGYGMSSA-N	311.451	0.989	0	40	DCAB	
CC(=O)N1CCC(C(=O)N[C@H](C)C(N)=O)(c2ccccc2)CC1	95947469	YSXNODHCWXDEIL-GFCCVEGCSA-N	317.389	0.557	0	40	DCAB	
COCCOc1ccc(NC(=O)N[C@@H]2CCCCNC2=O)cn1	95950642	OVGYWMSAWWJLMZ-GFCCVEGCSA-N	322.365	0.897	0	40	DCAB	
CCn1cc(S(=O)(=O)NC[C@@H](O)Cc2ccccc2)cn1	89309913	XCHYDHZVJFKDGF-ZDUSSCGKSA-N	309.391	0.785	0	40	DCAB	
Cc1nc2nc(N)nn2c(C)c1CC(=O)N1CCN(C)C[C@H]1C	89522516	OUECFEWHLIYQSW-SECBINFHSA-N	317.397	0.028	0	40	DCAB	
NC(=O)[C@@H]1CCN(C(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)C1	75123202	NYAHTWHWUIEFQW-ZCFIWIBFSA-N	318.255	0.733	0	40	DCAB	
CC(=O)NC1CCN(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)CC1	1551521410	QZUQSBHMUPNKDO-HZPDHXFCSA-N	316.405	0.921	0	40	DCAB	
Cc1cc(CS(=O)(=O)N[C@H](C[C@H]2CCOC2)C(=O)O)on1	548536370	ZSYAAMUOWJCWOV-MWLCHTKSSA-N	318.351	0.282	0	40	DCAB	
COC(=O)[C@H](C)NC(=O)C[C@H]1NC(=O)c2ccccc2N=C1O	36601587	KWWCBFUMEADSTI-GZMMTYOYSA-N	319.317	0.454	0	40	DCAB	
COc1nc(=N)nc(Oc2ccc(=O)n(-c3ccccc3)n2)[nH]1	524732422	BJUDADYZOCNRCU-UHFFFAOYSA-N	312.289	0.631	0	40	DCAB	
Cc1noc(C)c1CN1CCN(C(=O)[C@H](C)n2cnnn2)CC1	524732439	DBOIYKQWHLDSNT-NSHDSACASA-N	319.369	0.183	0	40	DCAB	
C[C@H]1NC(=O)CC[C@H]1NC(=O)c1ccc(Cn2ccnn2)cc1	529276091	PMLSUZYDUKGRID-BXUZGUMPSA-N	313.361	0.723	0	40	DCAB	
COC(=O)COc1cccc(NC(=O)c2nccnc2N)c1	32830640	USDDXYFXRDEAND-UHFFFAOYSA-N	302.290	0.863	0	40	DCAB	
COc1cccc(N2CCO[C@@H](C(=O)NCCN(C)C)C2)c1	72356792	RMGQTNIEHCSJLL-OAHLLOKOSA-N	307.394	0.578	0	40	DCAB	
NS(=O)(=O)C[C@H]1CCCN1C(=O)c1ccc(C(=O)O)cc1	563886438	KRVJULHVNBEONC-LLVKDONJSA-N	312.347	0.278	0	40	DCAB	
CCOC(=O)c1cc(-c2ccccc2)nn(CC(N)=O)c1=O	225963938	HDYNKSUVCHGKCO-UHFFFAOYSA-N	301.302	0.572	0	40	DCAB	
COc1nn(C)cc1C(=O)N1CC[C@@H](Oc2cccnn2)C1	225413092	JCAYGCCHBGLBIQ-SNVBAGLBSA-N	303.322	0.512	0	40	DCAB	
CCCS(=O)(=O)N1CCc2ncc(Cn3cccn3)n2CC1	96196975	MYADXJPBSRAMJT-UHFFFAOYSA-N	323.422	0.726	0	40	DCAB	
COCC(=O)N1CC[C@@H](N(C)C(C)C)[C@@H]1Cc1cnn(C)c1	96200946	LDLSLVJNUCRGNO-CABCVRRESA-N	308.426	0.919	0	40	DCAB	
Cc1cc(=O)c(OCC(=O)NCCc2nccs2)cn1C	95480402	VUFGPYNHLCLIHN-UHFFFAOYSA-N	307.375	0.888	0	40	DCAB	
CCN1C[C@@]23CN(C(=O)C4CCC4)C[C@@H](C[C@@H]2S1(=O)=O)O3	96146053	YZFXMTLJVOWFDU-DYEKYZERSA-N	314.407	0.190	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(=O)c2ccc(OC)cc2)Cc2ccnn21	247968425	SYCLIYIGDBFRQD-AWEZNQCLSA-N	314.345	0.835	0	40	DCAB	
CC(=O)N1CCN(C(=O)c2sccc2C)C[C@H](C(N)=O)C1	257339127	ZAHNEASWCXUKNI-LLVKDONJSA-N	309.391	0.462	0	40	DCAB	
CNC(=O)[C@H]1CN(C)CCN(C(=O)C2CCC(F)(F)CC2)C1	257256955	KNNKIVDGYQTDDE-LBPRGKRZSA-N	317.380	0.948	0	40	DCAB	
C[C@@H]1C[C@@H]1C(=O)N1Cc2ccnn2[C@H](C(=O)N2CCOCC2)C1	575406303	ZMXKONWVGXWPIK-XBFCOCLRSA-N	318.377	0.281	0	40	DCAB	
Cn1cc(CN2Cc3ncn(C)c3[C@@H](C(=O)N3CCC3)C2)cn1	585110861	RCOWTNWUDDHLOD-ZDUSSCGKSA-N	314.393	0.485	0	40	DCAB	
CCOC[C@@H]1CN(C)C2(C1)CN(C(=O)c1cc(O)ncn1)C2	585093779	FPYXTSHOHMOAPC-NSHDSACASA-N	306.366	0.365	0	40	DCAB	
CC(C)c1nc2n(n1)[C@@H](C(=O)NC[C@@H]1CCCO1)CC(=O)N2	18029849	LXJIJUCVJZREIZ-VHSXEESVSA-N	307.354	0.580	0	40	DCAB	
COc1nccnc1O[C@@H]1CCN(C(=O)[C@H]2CCCN(C)C2)C1	225806628	JGHVOQVRXWSVPS-QWHCGFSZSA-N	320.393	0.807	0	40	DCAB	
CO[C@@H]1COC[C@@H](CNC(=O)c2ccc3ncccc3c2)[C@@H]1O	643585683	YUZWDTABJQTZPK-BMFZPTHFSA-N	316.357	0.987	0	40	DCAB	
Cc1cc(=O)oc2cc(O[C@@H]3SC[C@@H](O)[C@H](O)[C@H]3O)ccc12	31597280	JRHNIQQUVJOPQC-AQNFWKISSA-N	324.354	0.636	0	40	DCAB	investigational
O=C(N[C@H]1CC(=O)N(c2ccccc2)C1)NN1CCOCC1	5123264	OFKMHTNMQZKYFR-LBPRGKRZSA-N	304.350	0.338	0	40	DCAB	
O=C(NCCN1C(=O)COC1=O)[C@H]1CCc2ccccc2O1	575617337	VTJGASMSPPESSA-GFCCVEGCSA-N	304.302	0.475	0	40	DCAB	
Cc1ccsc1C(=O)N1CCN(CCS(C)(=O)=O)CC1	72256490	YTGDLZRBQYERQP-UHFFFAOYSA-N	316.448	0.859	0	40	DCAB	
COCCNC(=O)CN1CCN(C(=O)Cc2ccccc2)CC1	52554061	IXIIDZJLOUFVPP-UHFFFAOYSA-N	319.405	0.136	0	40	DCAB	
O=C(C1CCNCC1)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2	103464867	VIVZVNQFGWIOBQ-JSGCOSHPSA-N	301.390	0.794	0	40	DCAB	biogenic
CN(Cc1ccccc1)C(=O)Cn1cnc2c(cnn2C)c1=O	3329525	XSAWCUXHEZTOSN-UHFFFAOYSA-N	311.345	0.789	0	40	DCAB	
COC(=O)[C@@H]1SC[C@@H](C(=O)OC)N1C(=O)NC(C)(C)C	4106672	JDKJHAIDSWRPEG-YUMQZZPRSA-N	304.368	0.584	0	40	DCAB	
CC(C)OCCCNC(=O)CCC(=O)NC[C@H]1CCCO1	4616654	VXOJGFPNBSMLAZ-CYBMUJFWSA-N	300.399	0.993	0	40	DCAB	
CNC(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1	9621891	UTVHEWNVQVPLSC-UHFFFAOYSA-N	315.358	0.947	0	40	DCAB	
CS(=O)(=O)NCCNC(=O)c1ccc(OC(F)F)cc1	13015125	JFRBPMMLIHWYSB-UHFFFAOYSA-N	308.306	0.567	0	40	DCAB	
CCCc1nc2n(n1)[C@@H](C(=O)NC[C@@H]1CCCO1)CC(=O)N2	17031541	PZHDPHKXSOIBLB-VHSXEESVSA-N	307.354	0.409	0	40	DCAB	
COc1ccc2c(c1)s/c(=N\N)n2CCCS(=O)(=O)O	17123282	PLTCOVUVRYSSPC-QBFSEMIESA-N	317.392	0.764	0	40	DCAB	
O=C(O)c1ccc(CNS(=O)(=O)N2CCOCC2)cc1	21507938	OREHGDCKYYMIRK-UHFFFAOYSA-N	300.336	0.051	0	40	DCAB	
NC(=O)CCS(=O)(=O)CCN1CCC[C@@H]1Cc1ccccc1	25440503	AVMSVJMLXVECNY-OAHLLOKOSA-N	324.446	0.984	0	40	DCAB	
COC(=O)c1ccc(CNC(=O)NCCN2CCOCC2)cc1	26182422	MWHRHEQPIBYOSL-UHFFFAOYSA-N	321.377	0.605	0	40	DCAB	
COCCNC(=O)c1nc(-c2cnn3c(C)cc(C)nc23)no1	32106047	XJLQEQZGYFWNIN-UHFFFAOYSA-N	316.321	0.772	0	40	DCAB	
CNC(=O)[C@@H](C)N1C(=O)N[C@@](C)(c2ccc3c(c2)OCO3)C1=O	32936338	JHUCNIORUKMPSQ-GLEZIHRCSA-N	319.317	0.317	0	40	DCAB	
COC(=O)c1c(C)oc(C)c1S(=O)(=O)NC1CCNCC1	36286155	JPDUYEYWONCPTD-UHFFFAOYSA-N	316.379	0.713	0	40	DCAB	
O=C(O)c1ccc2c(c1)C(=O)N([C@H]1CCS(=O)(=O)C1)C2=O	37295662	IABZZPAAVQPBGD-QMMMGPOBSA-N	309.299	0.168	0	40	DCAB	in-vitro
CNC(=O)[C@H](C)OC(=O)c1sccc1NS(C)(=O)=O	40138916	YHNWCXLOHMIASP-LURJTMIESA-N	306.365	0.411	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1cc(Cl)c2c(c1)OCO2	40467999	KQMYNANLKINUJG-QMMMGPOBSA-N	317.750	0.986	0	40	DCAB	
C[C@H]1Cc2c(NC(=O)c3cccn(C)c3=O)nn(C)c2NC1=O	44213413	YNTAKFGKVSNLLT-QMMMGPOBSA-N	315.333	0.502	0	40	DCAB	
COCCN(C(=O)NC1CCN(S(C)(=O)=O)CC1)C1CC1	44967562	WJNVKQUNYORJCF-UHFFFAOYSA-N	319.427	0.231	0	40	DCAB	
CCCN(CCO)CC(=O)NC[C@@H]1CN(CC(C)C)CCO1	53094426	KUPGNWGSYQEXJG-OAHLLOKOSA-N	315.458	0.164	0	40	DCAB	
COCCc1noc(CNC[C@H]2CCCN2c2cccnn2)n1	71859942	ZZZXKYBNJYMKCG-GFCCVEGCSA-N	318.381	0.807	0	40	DCAB	
CN(C)C(=O)Cn1ccc2cc(NC(=O)NCCO)ccc21	71883751	CJBSKKKPABNHDY-UHFFFAOYSA-N	304.350	0.843	0	40	DCAB	
COCCn1cnnc1[C@]1(C)CCCN(S(C)(=O)=O)C1	72385118	XGJHQLSCXAOINV-GFCCVEGCSA-N	302.400	0.238	0	40	DCAB	
CC(=O)N1CCCN([C@H]2CN(CCn3cncn3)C[C@@H]2C)CC1	84714467	BJDOVCPLBYQGOR-HOCLYGCPSA-N	320.441	0.153	0	40	DCAB	
C[C@@H]1CN(CCNC(=O)NCCCn2cncn2)C[C@@H](C)O1	89936668	PDEDCYSBPDVJAA-CHWSQXEVSA-N	310.402	0.077	0	40	DCAB	
O=c1cc(C2CCCC2)ncn1CCNS(=O)(=O)C1CC1	96119189	MAHOMZWDZMIGCB-UHFFFAOYSA-N	311.407	0.983	0	40	DCAB	
O=C(NCCNC(=O)N1CCc2ccccc2C1)c1ccn[nH]1	97055313	YBIGEKUIDVNMJB-UHFFFAOYSA-N	313.361	0.907	0	40	DCAB	
Cc1nnnn1[C@H](Cc1cccc(F)c1)C(=O)NCCCO	97367489	QQVFYDWZRYCWFZ-CYBMUJFWSA-N	307.329	0.403	0	40	DCAB	
CCOC(=O)[C@]1(N)[C@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)CC	218475188	RECZXNBGLUZFFH-DYEKYZERSA-N	315.366	0.987	0	40	DCAB	
CNC(=O)[C@H]1CN(Cc2ccccc2)CCN1C(=O)COC	257221805	DQOYPZYMEIJIBC-CQSZACIVSA-N	305.378	0.092	0	40	DCAB	
CC(=O)N[C@H]1CCN(C(=O)c2ccc3c(c2)OCO3)CC[C@@H]1O	257318869	VPSNSKSCMRDZSL-STQMWFEESA-N	320.345	0.517	0	40	DCAB	
CNC(=O)[C@@]1(CCCc2cnccn2)CCCN(CC(N)=O)C1	257331237	XRYABQPWPYABQZ-INIZCTEOSA-N	319.409	0.113	0	40	DCAB	
CCO[C@@H]1C[C@@](NC(=O)c2nccnc2N)(C(=O)O)C1(C)C	262688456	BKKAGEQNSUMWGF-XLKFXECMSA-N	308.338	0.447	0	40	DCAB	
COCC1(CNC(=O)[C@H]2CCc3cnn(C)c3C2)CCNCC1	515054346	SUSAACOJWOGKRE-ZDUSSCGKSA-N	320.437	0.657	0	40	DCAB	
O=C(Cn1c(O)nc2ccccc2c1=O)NCCc1cnc[nH]1	524734488	JZENOQKWBWYFTJ-UHFFFAOYSA-N	313.317	0.184	0	40	DCAB	
COC[C@H]1CN(C(=O)Cc2nnc(O)c3ccccc23)CCO1	525256268	HRIKPLSTHVPAMZ-LLVKDONJSA-N	317.345	0.752	0	40	DCAB	
O=C(Nc1ccn([C@@H]2CCNC2)n1)[C@@H]1C[C@H]2CCCC[C@H]2N1	547691383	NTZJDDNDJDCIKZ-SYQHCUMBSA-N	303.410	1.277	0	40	DCAB	
C[C@@H](Oc1ccccc1)C(=O)N1CC[C@H](N2C(=O)CNC2=O)C1	575607313	SHZFLOBMTVVMIG-NEPJUHHUSA-N	317.345	0.607	0	40	DCAB	
O=C(Cc1ccc2c(c1)OCO2)N1C[C@H]2C[C@H]1CS2(=O)=O	575616601	RDNYFFQZAJGBQJ-WDEREUQCSA-N	309.343	0.356	0	40	DCAB	
CCCc1n[nH]cc1C(=O)N(C)[C@@H]1COC[C@@H](OC)[C@H]1OC	585287715	CAGCAPUBWDQWMA-MCIONIFRSA-N	311.382	0.863	0	40	DCAB	
Cn1nc(C(=O)N2CC[C@]3(CCCO3)C(=O)C2)c2c1CCC2	585288625	FWVCXRYNKXKTFB-MRXNPFEDSA-N	303.362	0.873	0	40	DCAB	
CN(C)CCN1CCO[C@H]2CCN(C(=O)c3cc[nH]c3)CC[C@H]21	1565551249	LCJXMXAFIPLWAP-CVEARBPZSA-N	320.437	0.882	0	40	DCAB	
CCOc1ncccc1C(=O)N1CCO[C@](C)(C(=O)NC)C1	1848352386	IQAGVWLWQNRILJ-HNNXBMFYSA-N	307.350	0.457	0	40	DCAB	
CSc1nc(C)c(C)c(N2CCN(S(C)(=O)=O)CC2)n1	1888860130	HSEHCVQEBZJOOV-UHFFFAOYSA-N	316.452	0.897	0	40	DCAB	
CN1C[C@@]2(COCC1=O)CN(C(=O)c1ccc(F)cc1)CCO2	2037985184	ZYVAZMZMGJFGOJ-INIZCTEOSA-N	322.336	0.526	0	40	DCAB	
CCN1C[C@]2(CC1=O)CN(C(C)=O)CCN(C(=O)C(C)C)C2	2055796063	RCZNPTSDAKFKBR-MRXNPFEDSA-N	309.410	0.572	0	40	DCAB	
CN(C)S(=O)(=O)N1CCC2(CC1)C[C@@H](N1CCCC1)CO2	2055837437	ANBUEMWESSCHBO-CYBMUJFWSA-N	317.455	0.512	0	40	DCAB	
C[C@]1(c2cccs2)NC(=O)N(CC(=O)N2CCNC2=O)C1=O	53864333	VXPHQEBQSPKCGO-CYBMUJFWSA-N	322.346	0.067	0	40	DCAB	
O=C(NCCCn1ccnc1)NC[C@@H]1CCS(=O)(=O)C1	47597468	IOUQMPJANYFVDB-NSHDSACASA-N	300.384	0.007	0	40	DCAB	
CC(=O)N1CCC(C(=O)N[C@@H](C(N)=O)c2ccccc2)CC1	54691939	FMCRGXTYXRLVTH-CQSZACIVSA-N	303.362	0.588	0	40	DCAB	
CNC(=O)NC(=O)[C@@H](C)Oc1ccc(C(=O)OC)cc1OC	7033247	YSEDLLNFHJRGBW-MRVPVSSYSA-N	310.306	0.705	0	40	DCAB	
CCOC(=O)C1CCN([C@@H](C)c2nc(N)nc(N(C)C)n2)CC1	57378943	KFROGWWBPRYNOB-JTQLQIEISA-N	322.413	0.856	0	40	DCAB	
CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC[C@H](O)CN(CCO)CCO)C2	9970716	YFIFEYBQMMKHOO-ANQUJSFKSA-N	315.454	0.865	0	40	DCAB	
Cc1cc(C(=O)NN2C(=O)[C@H]3[C@@H]4CC[C@H](O4)[C@@H]3C2=O)cs1	102211512	AHCCMFSQBMPLSK-NAKRPEOUSA-N	306.343	0.864	0	40	DCAB	
C[C@H](C(=O)NCc1nncn1-c1ccccc1)S(C)(=O)=O	48115821	BQUWAUNQHOFGQA-SNVBAGLBSA-N	308.363	0.317	0	40	DCAB	
O=C(CCn1cccn1)N1CCCN(C[C@H]2CCCO2)CC1	44911270	VRFNGFQHMHECAO-OAHLLOKOSA-N	306.410	0.987	0	40	DCAB	
Cc1cc(C)n(-c2ccc(SCCC(=O)NC(N)=O)nn2)n1	11142225	AWJKABSKYNHTDM-UHFFFAOYSA-N	320.378	0.956	0	40	DCAB	
Cn1cnc(S(=O)(=O)N[C@H]2CCCCNC2=O)c1Cl	37989550	KVMDRMFAMCZVME-ZETCQYMHSA-N	306.775	0.021	0	40	DCAB	
COCCOc1ccc(CNC(=O)[C@@H]2CCC(=O)NC2)cn1	48390413	WUGOIVJVWKMNJR-GFCCVEGCSA-N	307.350	0.249	0	40	DCAB	
C[C@@H](c1ccc(F)cc1)N(C)C(=O)CNC(=O)Cn1cncn1	48302395	CMLGKWDGIXIVDS-NSHDSACASA-N	319.340	0.753	0	40	DCAB	
CC(=O)N(C)CC(=O)N1CCN(Cc2csc(C)n2)CC1	42749483	LOICLJDYMGNLHA-UHFFFAOYSA-N	310.423	0.574	0	40	DCAB	
COC(=O)[C@@H]1CS[C@H](C(=O)OC)N1C(=O)NC(C)(C)C	4106669	JDKJHAIDSWRPEG-JGVFFNPUSA-N	304.368	0.584	0	40	DCAB	
O=C(CNC(=O)c1ccc2c(c1)OCO2)NCC(F)(F)F	5172502	TXXZALCZQRCSHS-UHFFFAOYSA-N	304.224	0.824	0	40	DCAB	
CC(C)c1nn(C)c(N2CCOCC2)c1CNCC(=O)N(C)C	65476878	UFLIMPBANWFCAI-UHFFFAOYSA-N	323.441	0.558	0	40	DCAB	
NC(=O)CCN1C(=O)N[C@](c2ccccc2)(C(F)(F)F)C1=O	65611892	ZZGJMPNZKISBPP-LBPRGKRZSA-N	315.251	0.871	0	40	DCAB	
CCN(C(=O)CN1CCCC[C@H]1C(=O)N1CCOCC1)C1CC1	66892448	QONLPVIPCAZOGU-HNNXBMFYSA-N	323.437	0.711	0	40	DCAB	
C[C@@H](Nc1cccc(C(=O)NC2CC2)c1)C(=O)N1CCNC1=O	8026921	PTTYFVHXZDKROW-SNVBAGLBSA-N	316.361	0.931	0	40	DCAB	
CC(C)COCCCNS(=O)(=O)N1C[C@H](C)O[C@@H](C)C1	69414827	RQYIMCNVGSAUSZ-STQMWFEESA-N	308.444	0.993	0	40	DCAB	
C[C@H](C(=O)NC[C@@H]1CCCO1)N1CCn2c(nnc2C2CC2)C1	71880910	JXIGXFOXDHWMJS-YPMHNXCESA-N	319.409	0.655	0	40	DCAB	
C[C@@H]1C(=O)N(CC(=O)NC(N)=O)C(=O)N1c1ccc(F)cc1	21267527	XDYQXPCUAXQSKQ-SSDOTTSWSA-N	308.269	0.178	0	40	DCAB	
CCOC[C@H](O)CN1CCN(C(=O)c2csc(C)n2)CC1	69817428	FZFYPSBPSJCGPW-GFCCVEGCSA-N	313.423	0.607	0	40	DCAB	
COC(=O)c1cn(-c2ncccc2O)cc(C(=O)OC)c1=O	8702637	ATKHLCJVPDMSKP-UHFFFAOYSA-N	304.258	0.511	0	40	DCAB	
Cn1ccc(NC(=O)C(=O)N2CCC[C@H](N3CCCC3)C2)n1	97212562	FYFJPLKCFADDEH-LBPRGKRZSA-N	305.382	0.445	0	40	DCAB	
Cc1noc(C)c1CN1CCN(C(=O)CCn2cnnn2)CC1	524735484	FHEKAEJGLLZXOV-UHFFFAOYSA-N	319.369	0.012	0	40	DCAB	
NC(=S)c1cccc(-c2nc(C(N)=S)c(C(N)=S)[nH]2)c1	72284228	QWURKDGDFZOTSH-UHFFFAOYSA-N	321.456	0.979	0	40	DCAB	
CC(C)c1ccc(C(=O)N2CCO[C@](C)(C(N)=O)C2)c(=O)[nH]1	72379830	OIDVRCSCCUGMMN-HNNXBMFYSA-N	307.350	0.215	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(-n2cncn2)cc1	44873608	VIAKLQOWKQKRTI-LLVKDONJSA-N	306.347	0.184	0	40	DCAB	
CC(C)OC(=O)CC[C@@H](C)NC(=O)N1CC(=O)N(C)[C@H](C)C1	225702145	GWLGZUUMPWUWKB-VXGBXAGGSA-N	313.398	0.979	0	40	DCAB	
O=C(c1cnccn1)N1C[C@@H]2CCN(c3cccnc3)C(=O)[C@H]2C1	96082063	WULRZYFJWCXPRV-JSGCOSHPSA-N	323.356	0.997	0	40	DCAB	
CN(C)CCNC(=O)[C@H]1C[C@]2(CO1)CN(C)c1ccccc12	96262822	GKQWKTVFGSJBKW-NVXWUHKLSA-N	303.406	0.841	0	40	DCAB	
CS(=O)(=O)N1CCOCC12CCN(Cc1ccoc1)CC2	96048923	HOLWWQUAHRHDOJ-UHFFFAOYSA-N	314.407	0.906	0	40	DCAB	
CC(=O)N1CCN(Cc2cccc(C)n2)C[C@@H](C(=O)N(C)C)C1	257292926	QNMHKVSXHGTACJ-OAHLLOKOSA-N	318.421	0.759	0	40	DCAB	
O=C(N[C@@H]1CCCC[C@@H](N2CCOCC2)[C@@H]1O)c1cnco1	257275344	NOYGTTMJWZEFJU-YRGRVCCFSA-N	309.366	0.409	0	40	DCAB	
Cc1cc(N)cc([C@@H]2CN(CC(=O)N3CCOCC3)CCO2)n1	257274987	NNMVRUMZDHRAEM-HNNXBMFYSA-N	320.393	0.204	0	40	DCAB	
Cc1ccc(CN2C[C@@H](O)[C@H](NC(=O)c3cnccn3)C2)s1	257315141	VAASKJSNXHQCNC-ZIAGYGMSSA-N	318.402	0.822	0	40	DCAB	
COCCC(=O)N(C)C[C@]1(O)CCCN(c2ncccn2)C1	257309547	UBIWOKXDGDXAPT-OAHLLOKOSA-N	308.382	0.303	0	40	DCAB	
Cc1cc([C@@H]2CN(C(=O)Cn3cccn3)CCO2)nc(C)n1	257319327	VRXNHCMJWJXULQ-AWEZNQCLSA-N	301.350	0.890	0	40	DCAB	
Cc1cc(C)nc([C@@H]2CN(C(=O)Cc3nonc3C)CCO2)n1	257221862	DQVSMTSFAXYAOQ-ZDUSSCGKSA-N	317.349	0.927	0	40	DCAB	
O=C(C1CCOCC1)N1CCOC[C@H](Cc2ncccn2)C1	257250483	JMRSUKVWGVKMHS-CYBMUJFWSA-N	305.378	0.921	0	40	DCAB	
C[C@@H]1C[C@@H]1C(=O)N1C[C@@H]2OC[C@H](CCOCC(=O)N(C)C)[C@@H]2C1	585094037	KSCKHDWOVPQQJG-QTVXIADOSA-N	324.421	0.611	0	40	DCAB	
C[C@@H]1C[C@@H]1C(=O)N1Cc2cncn2[C@H](C(=O)N2CCCCO2)C1	585096188	XRBDJYICZVLXQL-XBFCOCLRSA-N	318.377	0.976	0	40	DCAB	
COc1ncc(CN2C[C@@H](CC(=O)N(C)C)[C@@H](OC)C2)cn1	585276778	IVEMJQZTMFEQGF-OLZOCXBDSA-N	308.382	0.410	0	40	DCAB	
Cc1cccc(C(=O)N[C@@H]2CS(=O)(=O)C[C@@H]2N2CCCC2)n1	69482351	YFLKOUZCNLLQBL-KGLIPLIRSA-N	323.418	0.381	0	40	DCAB	
O=C1NC(=O)C2(CCN(C(=O)[C@H]3C[C@@H]3c3ccco3)CC2)N1	71835220	FCINGVJAAVYYHU-UWVGGRQHSA-N	303.318	0.584	0	40	DCAB	
NC(=O)CN(Cc1cc(=O)n2ccsc2n1)C1CCCC1	47274314	XCJWFYGYUJJVGF-UHFFFAOYSA-N	306.391	0.986	0	40	DCAB	
COC(=O)c1ccc(-c2nnn(CCS(C)(=O)=O)n2)cc1	76040561	SZKHVYIBKBBVDE-UHFFFAOYSA-N	310.335	0.171	0	40	DCAB	
C[C@@H]1CN(C(=O)c2ccc(S(C)(=O)=O)o2)C[C@@H]1N(C)C	76051683	PGGLOANQJWUDPO-ZJUUUORDSA-N	300.380	0.705	0	40	DCAB	
C[C@H](CCCO)NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1	89895414	VKIGDPROYNAVBQ-SNVBAGLBSA-N	321.420	0.529	0	40	DCAB	
CN(C1CCCCC1)S(=O)(=O)N1CCOC[C@H]1C(=O)O	250350744	AJJOPBLCDCRATR-NSHDSACASA-N	306.384	0.281	0	40	DCAB	
COC[C@H](C)NS(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](C)O2	12187764	XGNBAXUDEADLSG-IUCAKERBSA-N	314.363	0.719	0	40	DCAB	
CCN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)/C=C/c1cccnc1	643551102	JIBOTGIJWKIKBM-PZQPDHTJSA-N	306.362	0.312	0	40	DCAB	
CC(=O)NCCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1	6053708	IUCJUEDJULSYNI-UHFFFAOYSA-N	313.379	0.402	0	40	DCAB	
CO[C@H]1[C@H](CNC(=O)[C@]2(C)CCCN2C)COC[C@H]1OC	2037961635	HFFDXKPVKVQZQZ-CXTNEJHOSA-N	300.399	0.263	0	40	DCAB	
C[C@@H]1NC(=O)COC12CCN(C(=O)C1CC(F)(F)C1)CC2	1565551556	SNYIOYZPSIPHHG-VIFPVBQESA-N	302.321	0.928	0	40	DCAB	
CNC(=O)CN1CCC(NC(=O)c2ccnc(N(C)C)c2)CC1	40535525	ZWJQZVIKNDBGQU-UHFFFAOYSA-N	319.409	0.088	0	40	DCAB	
CC[C@](C)(CNC(=O)C1=NN(C)C(=O)CC1)N1CCOCC1	40515332	RJPCDUMOKGSKTP-OAHLLOKOSA-N	310.398	0.212	0	40	DCAB	
NC(=O)NC[C@H]1CCCN(CC(=O)NCc2ccccc2F)C1	32935670	SRZJJDKEPCGFAC-GFCCVEGCSA-N	322.384	0.822	0	40	DCAB	
CCOC(=O)[C@H](C)Sc1ccnc2c1c(=O)n(C)c(=O)n2C	4942224	CMCPVDGSSIJUQF-QMMMGPOBSA-N	323.374	0.676	0	40	DCAB	
CONC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1	8919889	XPJGMCOKVYPHQS-UHFFFAOYSA-N	304.393	0.826	0	40	DCAB	
COC(=O)[C@H](C)NC(=O)c1ccc(=O)n(Cc2ccccc2)n1	12874540	RFCRXKHQOLBDFA-NSHDSACASA-N	315.329	0.583	0	40	DCAB	
C[C@@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1CCCCCC1	14124387	USQJPMALXUDSSU-JTQLQIEISA-N	308.382	0.113	0	40	DCAB	
CCCCS(=O)(=O)CCN1C(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C1=O	17021812	VOYRTJCIEXLCII-USZNOCQGSA-N	315.391	0.364	0	40	DCAB	
Cc1cccc(NC(=O)C(=O)NCCCN2CCOCC2)c1	19831227	ZZPQDIMMVWETEJ-UHFFFAOYSA-N	305.378	0.772	0	40	DCAB	
O=C(Cn1ccc(=O)[nH]c1=O)NCCCCc1ccccc1	24758276	APNNIFPTFMAJRL-UHFFFAOYSA-N	301.346	0.676	0	40	DCAB	
C[C@@H](NC(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)[C@@H]1CCCO1	27893842	ZGYGEXLKSNNISN-PELKAZGASA-N	303.318	0.514	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc(=O)n(C[C@H]2CCCCO2)c1	29876024	VLWDBIJZSQHJON-LLVKDONJSA-N	300.380	0.668	0	40	DCAB	
NS(=O)(=O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1	34412164	LARKOLFEAXKGBN-UHFFFAOYSA-N	312.372	0.648	0	40	DCAB	
Cc1cccc2c1ccn2CCC(=O)NCC(=O)NCC(=O)O	40310195	IRMJFGTVQMEGRY-UHFFFAOYSA-N	317.345	0.657	0	40	DCAB	biogenic
O=C(CN1CCOCC1)N1CCN(CCc2ccccc2)CC1	40487674	VKOZQBXELWULQA-UHFFFAOYSA-N	317.433	0.706	0	40	DCAB	
CC[C@@H]1CN(C(=O)CCn2nnc3ccccc3c2=O)CCO1	40497524	BMFDBVSKXJGPNO-GFCCVEGCSA-N	316.361	0.819	0	40	DCAB	
C[C@@H](NC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)[C@H]1CCCO1	40497650	HKIZSQMAQRQTJL-ZWNOBZJWSA-N	317.345	0.374	0	40	DCAB	
NC(=O)c1ccc(S(=O)(=O)NCCCn2cccn2)cc1	40504553	QWEFOHIVWJJOAG-UHFFFAOYSA-N	308.363	0.351	0	40	DCAB	
O=C(NCCOc1ccc2c(c1)OCO2)c1ccc(=O)[nH]n1	40541369	ZOHMOFALFYGILZ-UHFFFAOYSA-N	303.274	0.307	0	40	DCAB	
O=C(NCCNC(=O)C1CCN(C(=O)C2CC2)CC1)C1CC1	41597455	XRKFZNHMTJTWLW-UHFFFAOYSA-N	307.394	0.277	0	40	DCAB	
COC(=O)C(C)(C)NC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1	46217148	XFGHGAPRIAPLCG-JTQLQIEISA-N	308.334	0.696	0	40	DCAB	
COCCn1cc(NC(=O)NC[C@@H](C)N2CCOCC2)cn1	46261643	AFSPMEYCKLZXMB-GFCCVEGCSA-N	311.386	0.372	0	40	DCAB	
Cc1ccc2nnc(C(=O)NCCN3CCOCC3)nc2c1	57279288	OUQYJMHEBRTBLR-UHFFFAOYSA-N	301.350	0.395	0	40	DCAB	
CCOc1ncccc1C(=O)N[C@@H](C)C(=O)N1CCOCC1	58343170	MHXRLVWPDQROIL-NSHDSACASA-N	307.350	0.457	0	40	DCAB	
C[C@H](NC(=O)[C@H]1Cc2ccccc2O1)C(=O)N1CCOCC1	58379882	GDWFYOBYMCJJBN-SMDDNHRTSA-N	304.346	0.354	0	40	DCAB	
Cc1ccc([C@H](CNC(=O)[C@H]2CCC(=O)N2)N2CCOCC2)o1	65436895	ZFZXTTDMBUHCKG-OLZOCXBDSA-N	321.377	0.356	0	40	DCAB	
CC[C@@H]1CN(C(=O)[C@@H]2CCCCN2S(C)(=O)=O)CCO1	65612585	ZHVXANXDHORJFT-NEPJUHHUSA-N	304.412	0.438	0	40	DCAB	
COC[C@@]1(C)NC(=O)N(CC(=O)N2CCCCCCC2)C1=O	66083125	UWZZSYGQVGPWCD-OAHLLOKOSA-N	311.382	0.736	0	40	DCAB	
COC(=O)CNC(=O)CCN1CCN(c2cccc(C)c2)CC1	69769756	UQNGDIWMOJBBKF-UHFFFAOYSA-N	319.405	0.796	0	40	DCAB	
NC(=O)CN1CCCN(C(=O)c2cnc3ccccc3n2)CC1	71829370	VIIKGUAUCDPGTB-UHFFFAOYSA-N	313.361	0.263	0	40	DCAB	
COc1ccc(CC(=O)N2CCCN(CC(N)=O)CC2)cc1	71829387	NKXXQEDMLPWBLU-UHFFFAOYSA-N	305.378	0.257	0	40	DCAB	
CCn1cc(NC(=O)N2CCC(CC(N)=O)CC2)ccc1=O	71831275	UJBKCCGHSNTOPU-UHFFFAOYSA-N	306.366	0.988	0	40	DCAB	
Cc1ccc(CC(=O)N2CC[C@]3(C2)NC(=O)NC3=O)cc1C	72290699	LHYVXYQKAUVZBH-MRXNPFEDSA-N	301.346	0.656	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCC(c3cnccn3)CC2)c1	72364507	LBQAJEMBENTHHA-UHFFFAOYSA-N	307.379	0.778	0	40	DCAB	
CNc1cc([C@@H]2CN(C(=O)c3ccn(C)n3)CCO2)nc(C)n1	72387811	KOZRAVZUSZVWGO-ZDUSSCGKSA-N	316.365	0.774	0	40	DCAB	
Cc1cnc(C[C@@H]2COCCN(C(=O)c3cncnc3)C2)cn1	72388234	CTGWQQNRTJPDMS-ZDUSSCGKSA-N	313.361	0.906	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1cc(-c2cccnc2)[nH]n1	74629693	DFCLVIDIVBWEEG-SNVBAGLBSA-N	306.347	0.389	0	40	DCAB	
CS(=O)(=O)NCCCNC(=O)C1(c2cccc(F)c2)CC1	79361440	HHTYIINIMVBRQX-UHFFFAOYSA-N	314.382	0.913	0	40	DCAB	
Cc1cccc(S(=O)(=O)N[C@H]2CC(=O)N(C(C)C)C2=O)c1	83998247	DRFLGMKGGKTJDW-LBPRGKRZSA-N	310.375	0.809	0	40	DCAB	
CCn1cc(S(=O)(=O)NCc2nnc3ccccn23)cn1	88767876	RSIZJXLXVIDRIC-UHFFFAOYSA-N	306.351	0.424	0	40	DCAB	
Cc1cnc(CN2CC[C@]3(C2)NC(=O)N(C(C)C)C3=O)cn1	89702248	GNRPRRTZADIQGD-OAHLLOKOSA-N	303.366	0.690	0	40	DCAB	
Cn1cc(CN2CCC[C@@]3(CCCN3S(C)(=O)=O)C2)cn1	96215102	IDUXMYPDIZSYGE-CQSZACIVSA-N	312.439	0.810	0	40	DCAB	
O=C([C@H]1CCCO1)N1C[C@@H]2OCCN(c3cccnc3)[C@@H]2C1	96246517	JDMNTVJBIRMWTQ-KFWWJZLASA-N	303.362	0.677	0	40	DCAB	
CS(=O)(=O)c1cc(=O)n(CC(=O)O)nc1-c1ccccc1	96532010	ISZQMTHVXVXNSA-UHFFFAOYSA-N	308.315	0.398	0	40	DCAB	
CCN(CCc1ccccn1)C(=O)CC[C@H]1NC(=O)NC1=O	97931246	DFQCQVIAHDZKNC-GFCCVEGCSA-N	304.350	0.461	0	40	DCAB	
CN1C[C@@]2(CNCCN(C(=O)Nc3ccccc3)C2)CC1=O	105040411	DIZQCQZXMSVNIH-INIZCTEOSA-N	302.378	0.972	0	40	DCAB	
Cc1cc(C(=O)N2CCOC[C@@H](Cc3cc(O)ncn3)C2)on1	257242343	ICAXAPPUEFZLCD-NSHDSACASA-N	318.333	0.810	0	40	DCAB	
Cc1ccc(C(=O)N2CC[C@@](O)(CN3CCOCC3)C2)cn1	257325566	WTNQTQFBBGWOFD-MRXNPFEDSA-N	305.378	0.299	0	40	DCAB	
Cc1oc(C(=O)N[C@@H]2CC[C@H](C(=O)O)C2)cc1S(N)(=O)=O	262948323	OGKRYJHKJAYAPJ-JGVFFNPUSA-N	316.335	0.219	0	40	DCAB	
O=C(C1CCC1)N1Cc2ccnn2[C@H](C(=O)N2CCOCC2)C1	575405153	RLEQVXZHQSXIJA-AWEZNQCLSA-N	318.377	0.425	0	40	DCAB	
O=S1(=O)C[C@H](O)[C@@H](N(CCO)Cc2ccccc2Cl)C1	575422247	UEXPIRCXMZDGJC-STQMWFEESA-N	319.810	0.292	0	40	DCAB	
NC(=O)C[C@@]1(O)COCCN(C(=O)c2cccc(Cl)c2)C1	585280373	GHKHCQNFHNEVND-AWEZNQCLSA-N	312.753	0.419	0	40	DCAB	
CNC(=O)CC[C@H]1[C@@H](OC)CCCN1C(=O)/C=C/c1cnc[nH]1	585289979	YOGKVFCJWXZAAK-NSDHSQQOSA-N	320.393	0.955	0	40	DCAB	
CN(C)[C@H]1CC2(CCN(Cc3cn(C)cn3)CC2)OC[C@]1(C)O	643913577	CAJAUAHGLIPJMC-HOTGVXAUSA-N	322.453	0.856	0	40	DCAB	
Cn1nnc2c1[C@@H](COCC1CC1)CN(C(=O)c1cc[nH]n1)C2	1565548949	MZESVESNSVOKBJ-LLVKDONJSA-N	316.365	0.704	0	40	DCAB	
COc1cnc(OC2CCN(C(=O)c3cn(C)nn3)CC2)nc1	1889141325	ORBWBQDFPKWSBS-UHFFFAOYSA-N	318.337	0.297	0	40	DCAB	
O=C(CN1CCC(Oc2nccs2)CC1)N1CCOCC1	2086850135	GRZVMTXBFXUDBF-UHFFFAOYSA-N	311.407	0.845	0	40	DCAB	
O=C(NC[C@H]1COCCO1)c1cncc(Br)c1	42341087	HZXKNYNBEVYDQG-JTQLQIEISA-N	301.140	0.989	0	40	DCAB	
COc1ccc(CNC(=O)COC(=O)c2cnccn2)cc1	3228362	JVTOHZKWVINCKX-UHFFFAOYSA-N	301.302	0.958	0	40	DCAB	
COC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OC)[C@@H]1c1cccnc1	12660827	AIIYGGXNHFQOGB-FOCJUVANSA-N	321.329	0.467	0	40	DCAB	biogenic
Cc1cc(C)nc(-n2[nH]c3[nH]c(C)c(CCO)c(=O)c3c2=O)n1	9926405	HEPVTPUSOUUTBO-UHFFFAOYSA-N	315.333	0.257	0	40	DCAB	
COCCN(CC(N)=O)S(=O)(=O)c1cc(C)ccc1F	58191055	DEQQPAJCSFVYFW-UHFFFAOYSA-N	304.343	0.257	0	40	DCAB	
Cc1cc(C(=O)N2CCOC(C)(C)C2)c2c(=O)[nH]n(C)c2n1	27643740	DPBHIOWRHMTFHR-UHFFFAOYSA-N	304.350	0.821	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H]2C[C@@H]3CC[C@@H]2C3)C1	101649111	OSIOJOVSFGVUBQ-FDYHWXHSSA-N	300.424	0.963	0	40	DCAB	
CCN(CC)S(=O)(=O)NC[C@](C)(CC)N1CCOCC1	36392852	YSLDEIXSVQDHSK-ZDUSSCGKSA-N	307.460	0.664	0	40	DCAB	
NC(=O)[C@@H]1CN(C(=O)COC(=O)C2CCC2)c2ccccc2O1	29274079	YZNABHQOCRQODH-ZDUSSCGKSA-N	318.329	0.609	0	40	DCAB	
CC(=O)NCC(=O)O[C@@H](C)C(=O)Nc1ccc(C(C)=O)cc1	2659661	CANNLWZLGTXBBG-JTQLQIEISA-N	306.318	0.896	0	40	DCAB	
Cc1ccc(N([C@H]2CCS(=O)(=O)C2)S(C)(=O)=O)cc1	4078933	IAOLTLJQNKWZCD-LBPRGKRZSA-N	303.405	0.948	0	40	DCAB	
COCCc1noc(CN2CCC(N3CCCC3=O)CC2)n1	71415543	XJJSPGQZNREDAL-UHFFFAOYSA-N	308.382	0.845	0	40	DCAB	
Cn1cnnc1[C@@H]1CCCN(C(=O)NCCn2ccnc2)C1	65449284	AZMDZMQPAPBJNR-GFCCVEGCSA-N	303.370	0.601	0	40	DCAB	
CC(=O)NCCOC(=O)c1cccc(N2C(=O)CCC2=O)c1	14129001	TXCRYRLOSJFKJY-UHFFFAOYSA-N	304.302	0.633	0	40	DCAB	
COC(=O)c1cn[nH]c1S(=O)(=O)NCCc1ccccn1	67245104	UDNCQIJIIHFWNE-UHFFFAOYSA-N	310.335	0.112	0	40	DCAB	
O=C([C@@H]1CC(=O)N(C2CC2)C1)N1CCC[C@H](n2cncn2)C1	72234812	SXQMOJCTXXRBHE-YPMHNXCESA-N	303.366	0.453	0	40	DCAB	
COc1ccc(OC)c([C@@H]2NC(=O)NC3=C2C(=O)N(C)C3)c1	7991002	WDMNSYQAMDGSMH-ZDUSSCGKSA-N	303.318	0.784	0	40	DCAB	
CN(C1CCCCC1)S(=O)(=O)N1CCO[C@H](CC(=O)O)C1	91294074	NMMHPBGUFGUDHS-GFCCVEGCSA-N	320.411	0.671	0	40	DCAB	
CCCC[C@]1(C)NC(=O)N(CC(=O)NC(=O)NC(C)C)C1=O	8328233	MWCPOATVOBRLJX-AWEZNQCLSA-N	312.370	0.721	0	40	DCAB	
CCOC[C@H](O)CN1CCN(C(=O)c2ccc(OC)nc2)CC1	69920741	PUTMERWOQYIUNY-CQSZACIVSA-N	323.393	0.245	0	40	DCAB	
C[C@@H](NC(=O)CCc1nc2c([nH]1)c(=O)[nH]c(=O)n2C)C(C)(C)C	95958612	LVZQEVUBHMEAEO-MRVPVSSYSA-N	321.381	0.433	0	40	DCAB	
Cn1cc(Cl)c(CNC(=O)N[C@H]2CCS(=O)(=O)C2)n1	1548451833	HNQBYLJTICLKBO-ZETCQYMHSA-N	306.775	0.060	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCO[C@@](C)(c3cc[nH]n3)C2)c1	72364494	LQHOPRRKJPESOF-GFCCVEGCSA-N	311.367	0.080	0	40	DCAB	
CO[C@H]1COCC[C@@H]1CC(=O)N1CCC(n2cnnc2O)CC1	566458749	ZHZDAJQHLRHJHJ-YPMHNXCESA-N	324.381	0.589	0	40	DCAB	
CCn1nc(C)c2c1cnn2CC(=O)N(C)Cc1ccnn1C	41124183	WPUYOLHASSXDGY-UHFFFAOYSA-N	315.381	0.953	0	40	DCAB	
CCC(=O)N(Cc1ccc(OC)cc1)[C@H](C)C(=O)NCCO	222975607	YGYSFGDQSZOOHS-GFCCVEGCSA-N	308.378	0.931	0	40	DCAB	
Cn1ccnc1C(=O)c1ccc(NC(=O)C(=O)NC2CC2)cc1	40284738	WQUDSASBRKHGTC-UHFFFAOYSA-N	312.329	0.868	0	40	DCAB	
O=C(c1c[nH]cn1)N1CCCn2c(nnc2Cn2cccc2)C1	96259653	RGSLDSKITMYKRL-UHFFFAOYSA-N	311.349	0.897	0	40	DCAB	
CC(C)(C(N)=O)n1nnc(C(=O)O)c1-c1ccc2c(c1)OCO2	94988212	IVGLWZZGJRKRDH-UHFFFAOYSA-N	318.289	0.592	0	40	DCAB	
C[C@@H]1N(C)C(=O)COC12CCN(C(=O)c1ccnnc1)CC2	96201515	FJWOZDVLRDHVFV-NSHDSACASA-N	304.350	0.329	0	40	DCAB	
CN(C)[C@@H]1CCN(C(=O)[C@H]2CCCO2)[C@H]1Cc1cnn(C)c1	96200929	WNDMOHFQBWMSMK-QLFBSQMISA-N	306.410	0.673	0	40	DCAB	
CNC(=O)[C@]1(c2cnccn2)CCCN1C(=O)c1ccnn1C	257308642	TXMSWIOZBATIHH-OAHLLOKOSA-N	314.349	0.088	0	40	DCAB	
CN(C)N(Cc1cccc(Cl)c1)[C@@H]1CS(=O)(=O)C[C@@H]1O	575421235	NUOPCFDGZFUCKL-OLZOCXBDSA-N	318.826	0.777	0	40	DCAB	
O=C(O)CN1CC[C@H](n2c(=O)sc3ccccc3c2=O)C1=O	663220107	NPAHYPJUSANQNR-VIFPVBQESA-N	320.326	0.281	0	40	DCAB	
Cc1cc(C(=O)N(C)C2CN(c3ccc4nncn4n3)C2)no1	585592231	ACNZXJKETGWQJH-UHFFFAOYSA-N	313.321	0.382	0	40	DCAB	
CO[C@@H]1CCN(Cc2cc[nH]n2)C[C@H]1CC(=O)N1CCOCC1	585273984	HQEFQMGBCDNOBS-UKRRQHHQSA-N	322.409	0.496	0	40	DCAB	
C[C@H](O)CNS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)(C)O2	12187656	XODZHMJCBGXKRY-QMMMGPOBSA-N	314.363	0.455	0	40	DCAB	
CN(C[C@@H](O)CN1CCOCC1)c1noc(-c2ccccc2)n1	157910966	KWEJWYJEHLTWOQ-CQSZACIVSA-N	318.377	0.866	0	40	DCAB	
C[C@@]1(O)CCN(Cc2cscn2)C[C@H]1n1ccc(O)nc1=O	643913572	BXSKGUMHGITPBC-BXUZGUMPSA-N	322.390	0.603	0	40	DCAB	
Cc1nc2ncnn2c(N2CC[C@H](N3CCOC3=O)C2)c1C	853809016	KFZXZSTVJPLMLV-NSHDSACASA-N	302.338	0.772	0	40	DCAB	
O=C(NCC(=O)N1CCC1)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1	1889139003	ZSJLOSLSZLXXEN-LLVKDONJSA-N	319.336	0.527	0	40	DCAB	
CC(C)n1nccc1C(=O)N1CC[C@]2(COCC(=O)N(C)C2)C1	2037985678	RXHXJITVMITYNT-MRXNPFEDSA-N	320.393	0.785	0	40	DCAB	
COCc1cnc2n1CCN(C(=O)CCS(C)(=O)=O)[C@H]2C	1565554816	GEFKJRIYOZIAMB-JTQLQIEISA-N	315.395	0.367	0	40	DCAB	
CS(=O)(=O)N1CCO[C@H]2CN(C(=O)c3cccs3)C[C@@H]21	1565542263	HKLGCGONXQRCFU-UWVGGRQHSA-N	316.404	0.233	0	40	DCAB	
O=S(=O)(N[C@@H]1CCCN(CCC2OCCO2)C1)C1CC1	2086868914	BDUAMNWIANAJHH-LLVKDONJSA-N	304.412	0.296	0	40	DCAB	
COC(=O)c1cc(NCC(=O)N2CCNC2=O)c(F)cc1F	32788538	AMXRMAHKUKAVEG-UHFFFAOYSA-N	313.260	0.715	0	40	DCAB	
COC[C@@H](C)NC(=O)CCc1c(C)c2c(C)nn(C)c2[nH]c1=O	32827191	XWAHHSYAENHCKE-SECBINFHSA-N	320.393	0.962	0	40	DCAB	
C[C@H]1CN(C(=O)COC(=O)c2ccc(O)cc2O)C[C@H](C)O1	3417920	LZWWFWJHOLVALU-UWVGGRQHSA-N	309.318	0.890	0	40	DCAB	
COCC(=O)Nn1cnc2c(cnn2-c2ccc(F)cc2)c1=O	10251784	OVBSZVCBXWOPCC-UHFFFAOYSA-N	317.280	0.438	0	40	DCAB	
C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)OCc1nc(N)nc(N)n1	10955431	XAQXGSBDKWGTCX-CPCISQLKSA-N	317.305	0.308	0	40	DCAB	
COC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C(C)C	16839506	KAZYSEDVNMUOQW-UHFFFAOYSA-N	312.351	0.269	0	40	DCAB	
CN(CC(=O)NCc1ccc(F)cc1)[C@@H]1CCS(=O)(=O)C1	20678690	WRXCEXSUPMTBKE-CYBMUJFWSA-N	314.382	0.561	0	40	DCAB	
CC(=O)NCCNC(=O)c1cccnc1OCC(F)(F)F	24557639	KWEGDHRDJXVTTQ-UHFFFAOYSA-N	305.256	0.889	0	40	DCAB	
CC(C)c1noc([C@@H](C)n2cnc3c2c(=O)n(C)c(=O)n3C)n1	27775791	FDGNQPMHFAPINV-MRVPVSSYSA-N	318.337	0.549	0	40	DCAB	
Cc1csc(N2CCN(C(=O)CCn3cncn3)CC2)n1	30702378	HHNCBSIGIQANGC-UHFFFAOYSA-N	306.395	0.782	0	40	DCAB	
O=C(CNC1=NS(=O)(=O)c2ccccc21)NCC1CCC1	31442120	NVWXJWOSCVWBEA-UHFFFAOYSA-N	307.375	0.641	0	40	DCAB	
Cc1occc1C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O	32109912	PDAOKCWWODOTAA-SBMIAAHKSA-N	324.358	0.833	0	40	DCAB	
CSCC[C@@H]1NC(=S)N(Cc2nnc3n2CCC3)C1=O	32778509	FGYIDGFBGOPVHQ-QMMMGPOBSA-N	311.436	0.563	0	40	DCAB	
C[C@@H]1Oc2ccc(NC(=O)C3=NN(C)C(=O)CC3)cc2NC1=O	32836954	KGUBEJGOCSQXQG-QMMMGPOBSA-N	316.317	0.953	0	40	DCAB	
COC(=O)CCCNC(=O)c1ccc(N2CCOCC2)nc1	32879661	LSKGCHJMEWESMM-UHFFFAOYSA-N	307.350	0.601	0	40	DCAB	
COc1ccc([C@]2(C)NC(=O)N(CC(=O)N(C)OC)C2=O)cc1	36037322	IQZIORONRIWCHW-HNNXBMFYSA-N	321.333	0.482	0	40	DCAB	
C[C@@H](NC(=O)CCS(=O)(=O)c1ccc(F)cc1)C(=O)O	36593530	QKYAEWMMTGCAQC-MRVPVSSYSA-N	303.311	0.579	0	40	DCAB	
CC(C)(CO)NC(=O)C(=O)Nc1ccc(C(F)(F)F)nc1	40287676	QFNQUINYFDGFMI-UHFFFAOYSA-N	305.256	0.926	0	40	DCAB	
Cc1nn(CC(=O)NC[C@@H]2CCOC2)c(=O)c2ccccc12	41368082	JBUWBDQJHQXWCA-LBPRGKRZSA-N	301.346	0.858	0	40	DCAB	
CCn1cnnc1CNC(=O)c1ccc2c(c1)OCC(=O)N2	44942283	LBOSYVNBLNCOMF-UHFFFAOYSA-N	301.306	0.559	0	40	DCAB	
C[C@@H](NC(=O)NCCCN(C)S(C)(=O)=O)c1cccnc1	48068113	IHMYTIPKOSIRBC-LLVKDONJSA-N	314.411	0.723	0	40	DCAB	
CNC(=O)COc1cccc(NC(=O)c2cccc[n+]2[O-])c1	52733589	FKMMUVPVJQUHJQ-UHFFFAOYSA-N	301.302	0.697	0	40	DCAB	
COc1ccc([C@H]2CCCN2C(=O)CN(C)CC(N)=O)cc1	52831690	UFGPEDIUJHCHNI-CQSZACIVSA-N	305.378	0.776	0	40	DCAB	
NC(=O)[C@H](c1ccccc1)N1CCO[C@H](Cn2cccn2)C1	69414781	AHHQUFRTRAUACO-GJZGRUSLSA-N	300.362	0.811	0	40	DCAB	
Cn1cc(CCC(=O)N2CCN(C[C@@H](O)C(C)(C)C)CC2)cn1	69966594	JZTBGCYLVDYWKE-OAHLLOKOSA-N	322.453	0.904	0	40	DCAB	
Cc1csc(NC(=O)CN2CCO[C@@H](Cn3cncn3)C2)n1	70004048	DVUCHDPTIZBMKD-LLVKDONJSA-N	322.394	0.383	0	40	DCAB	
CNC(=O)NC(=O)CNC1(c2ccc(F)cc2)CCOCC1	70009986	ZZCGOCPYPNDFMB-UHFFFAOYSA-N	309.341	0.877	0	40	DCAB	
CN(C)C(=O)c1cccc(C[C@@H]2COCCN(CCO)C2)n1	72381116	MIPOWLALCFUJHY-ZDUSSCGKSA-N	307.394	0.267	0	40	DCAB	
NS(=O)(=O)c1ccc(CNC(=O)c2n[nH]c3c2CCC3)cc1	74643168	RKTPBKQLBNKNHU-UHFFFAOYSA-N	320.374	0.476	0	40	DCAB	
NC(=O)CO[C@H]1CCN([C@@H](C(=O)NC2CC2)c2ccccc2)C1	75094054	IKCVHGWQQCZYQR-GOEBONIOSA-N	317.389	0.583	0	40	DCAB	
Cc1nn(C)c(C)c1CC(=O)N1CCN([C@@H]2CCC[C@H]2O)CC1	89505726	IEKSBWHLPOVXPY-HZPDHXFCSA-N	320.437	0.637	0	40	DCAB	
C[C@@H](Cn1ccnc1)NC(=O)NCCN1CCCCCC1=O	89904428	UVVAITKVGLNOIY-ZDUSSCGKSA-N	307.398	0.973	0	40	DCAB	
O=C(Cc1ccccn1)N1CCn2cc(Cn3cncn3)nc2C1	96067997	XGGJDHVNNAKJLC-UHFFFAOYSA-N	323.360	0.503	0	40	DCAB	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)Nc1nc[nH]n1	96114967	IYJBDSBMSYMUQY-NRPADANISA-N	310.383	0.469	0	40	DCAB	biogenic
Cn1cc(N2CC3(CCN([C@@H]4CCOC4)CC3)OCC2=O)cn1	96201457	NUJLVIOQLNAKFI-CYBMUJFWSA-N	320.393	0.407	0	40	DCAB	
CC(C)N(C)Cc1ncn2c1CN(C(=O)c1nc[nH]n1)CCC2	96259275	LYZIFPUZUYDJJQ-UHFFFAOYSA-N	317.397	0.888	0	40	DCAB	
O=C(COc1ccccc1)NN1C(=O)[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C1=O	104132195	AMNGUFLBATWEBG-IMIFBBOLSA-N	314.297	0.035	0	40	DCAB	
O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)NCC(F)(F)F	106506103	YSGIEEDVONYEIN-YIKMNZTOSA-N	302.252	0.472	0	40	DCAB	
COCCN1CCO[C@H]2CCN(C(=O)c3ccnnc3)C[C@@H]21	108525474	YAMQFKWEEODLHG-KBPBESRZSA-N	306.366	0.038	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@]1(N)C(=O)O	242701526	WGLFXCDUCVCZJN-NQBHXWOUSA-N	313.331	0.098	0	40	DCAB	
Cc1nccc([C@H]2CN(C(=O)Cn3ccnc3C)CCO2)n1	257229258	FXJOZXFQOGITDG-CQSZACIVSA-N	301.350	0.890	0	40	DCAB	
CN1CCN(C(=O)CCCc2ccc(F)cc2)C[C@@H]1C(N)=O	257336912	YQNQBMXFRGUPME-CQSZACIVSA-N	307.369	0.776	0	40	DCAB	
O=C([C@H]1CCCO1)N1CC[C@@H]2[C@@H]1CC(=O)N2Cc1cccnc1	306123061	ADRYHRCSXUITHW-QLFBSQMISA-N	315.373	0.962	0	40	DCAB	
O=C1C[C@H]2CC[C@@H](CN1)N2C(=O)C1CCN(CC(F)F)CC1	332823336	FIMGIODKDWIONP-NEPJUHHUSA-N	315.364	0.843	0	40	DCAB	
CN(C)c1nc(CNC(=O)[C@H]2CCOC2)nc(N2CCCC2)n1	575607692	VVEDFQOTZIHLAX-NSHDSACASA-N	320.397	0.191	0	40	DCAB	
C[C@@H](Oc1ccccc1)C(=O)N1CC(CN2C(=O)COC2=O)C1	575616194	KCEJAKFZHZQFOC-LLVKDONJSA-N	318.329	0.891	0	40	DCAB	
CCCS(=O)(=O)N1CCn2cc(C(=O)N(C)C)nc2[C@@H]1C	585096223	BOPDJOOGASIITP-JTQLQIEISA-N	314.411	0.701	0	40	DCAB	
CNC(=O)C[C@]1(COC)CCCN1Cc1cnc(NC)nc1	585279321	XYDSYEZUTUKQFB-HNNXBMFYSA-N	307.398	0.635	0	40	DCAB	
COc1ccc(CN2CCO[C@]3(COCC(=O)N(C)C3)C2)cc1	2037980799	JBMDSXWGHXRBJQ-KRWDZBQOSA-N	320.389	0.755	0	40	DCAB	
COc1cnc(O[C@@H]2CCN(c3cc(=O)n(C)cn3)C2)nc1	2086954091	BBWGTUDJISCOCI-SNVBAGLBSA-N	303.322	0.237	0	40	DCAB	
CCOC(=O)c1c(CN)[nH]c(C(=O)OC)c1CCC(=O)OC	1652211	HLQTXVCGTZQMCU-UHFFFAOYSA-N	312.322	0.542	0	40	DCAB	
Cc1ccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1	5055861	GXTZAESLGJRHCA-UHFFFAOYSA-N	309.347	0.193	0	40	DCAB	
NC(=O)Nc1cccc(C(=O)NCC(=O)NCc2ccco2)c1	7953396	VUIVADOHLQOLGA-UHFFFAOYSA-N	316.317	0.816	0	40	DCAB	
O=C(NCCCN1CCCC1=O)C(=O)NCc1cccs1	10326631	JOKQMEQERYJMHG-UHFFFAOYSA-N	309.391	0.493	0	40	DCAB	
CCNC(=O)[C@H](C)NC(=O)CNC(=O)c1ccc(OC)cc1	14113630	GBSTTXNGXYMTFR-JTQLQIEISA-N	307.350	0.066	0	40	DCAB	
CC(C)(C)OC(=O)COC(=O)c1csc(S(N)(=O)=O)c1	22747944	ZUYMTHCMWFCEOY-UHFFFAOYSA-N	321.376	0.894	0	40	DCAB	
Cn1cccc1C(=O)CN1C(=O)C(=O)N(C2CCCC2)C1=O	23869830	SMCJPRUPPOJCIF-UHFFFAOYSA-N	303.318	0.941	0	40	DCAB	
O=C(CN1CCCCCC1=O)NCCc1nnc2ccccn12	25550874	CTWREDHTFMDFNK-UHFFFAOYSA-N	315.377	0.791	0	40	DCAB	
CNC(=O)NC(=O)CNc1ccc(-c2nnnn2C2CC2)cc1	29400509	KSNHCMCCEKEDSW-UHFFFAOYSA-N	315.337	0.543	0	40	DCAB	
COC(=O)CNC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2	32676167	QVVVLHWYOBITQP-UHFFFAOYSA-N	322.405	0.998	0	40	DCAB	
O=c1[nH]c(O)ncc1S(=O)(=O)N[C@H]1CCCc2ccccc21	33327135	PLPQKEAQPMQDSE-NSHDSACASA-N	321.358	0.831	0	40	DCAB	
CC(=O)Nc1nnc(S(=O)(=O)NCc2ccccc2)s1	36182583	JKQDONUBUPLRCD-UHFFFAOYSA-N	312.376	0.975	0	40	DCAB	
Cc1cc(C(=O)N[C@H](C)Cc2cn(C)nc2C)n2ncnc2n1	36619196	BUQLFWZUTBVXTA-SECBINFHSA-N	313.365	0.836	0	40	DCAB	
CN(CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)c1ccc(F)cc1	48374271	DNPFRXDAQUIUPR-UHFFFAOYSA-N	320.324	0.124	0	40	DCAB	
CCc1nc(CC(=O)NCC2(C(N)=O)CCOCC2)cs1	55247418	IMDKCYCFHKGJNH-UHFFFAOYSA-N	311.407	0.646	0	40	DCAB	
CCOCCO[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(N)=O	58392970	UPRAVWSKNRGBGP-GXTWGEPZSA-N	308.378	0.641	0	40	DCAB	
Cc1ccnc(NC[C@H]2CCN(CC(=O)N3CCNC3=O)C2)c1	65459412	FMNLUTXMQOBPMK-CYBMUJFWSA-N	317.393	0.676	0	40	DCAB	
O=C(CN1CCN(CCO)CC1)NCc1ccc(Cl)s1	69773498	OMDBCEMLYLXXST-UHFFFAOYSA-N	317.842	0.628	0	40	DCAB	
COC(=O)c1ccc(NC(=O)NCCS(C)(=O)=O)c(C)c1	71854909	BVSFEIYHDICKSH-UHFFFAOYSA-N	314.363	0.948	0	40	DCAB	
OC[C@H]1CCCN1c1cc(N2CCN(CC3CC3)CC2)ncn1	72276145	TYVKYKZPNNURFA-OAHLLOKOSA-N	317.437	0.970	0	40	DCAB	
CN(C)C(=O)CCc1cncc([C@H]2CCCN2C(=O)CN)n1	72366610	ZYCSRULOQVHOHO-CYBMUJFWSA-N	305.382	0.120	0	40	DCAB	
NS(=O)(=O)C[C@@H]1CCCN1CCc1ccc2c(c1)CCO2	72632817	CYWTXWYVHJXHPU-AWEZNQCLSA-N	310.419	0.917	0	40	DCAB	
CCCn1nnnc1CN1CC[C@@H](N(C)Cc2noc(C)n2)C1	76047347	HOTMPMHFUCFJFY-GFCCVEGCSA-N	320.401	0.481	0	40	DCAB	
NC(=O)c1cc(N)ccc1Sc1nnc(C(F)(F)F)n1N	78406808	JWGOOBZAISAILU-UHFFFAOYSA-N	318.284	0.843	0	40	DCAB	
COC(=O)NCC(=O)Nc1ccc(N2C[C@@H](C)O[C@H](C)C2)nc1	84713747	UHXHZOFFAAHZQM-GHMZBOCLSA-N	322.365	0.990	0	40	DCAB	
CC(C)CN1CCO[C@@H](CNC(=O)N[C@@H](C)Cn2cccn2)C1	89840198	MITDBDPRNMGZKN-GJZGRUSLSA-N	323.441	0.928	0	40	DCAB	
CC(=O)N1CCOC[C@]2(CN(Cc3nccs3)CCO2)C1	96049903	UUDDNLPEWVABCL-AWEZNQCLSA-N	311.407	0.593	0	40	DCAB	
CS(=O)(=O)[C@@H]1CCN(S(=O)(=O)CCc2ccccc2)C1	96098096	ASLQXMTVSMRADA-CYBMUJFWSA-N	317.432	0.678	0	40	DCAB	
CN1[C@@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]12	100024900	STECJAGHUSJQJN-UYJHQMFVSA-N	303.358	0.918	0	40	DCAB	in-vivo
COCCNC(=O)[C@@H]1[C@H]2C(=O)Nc3ccccc3C(=O)[C@]12C	100217077	MOLNUXCXZQZQTR-MQIPJXDCSA-N	302.330	0.836	0	40	DCAB	
NC(=O)c1cnc(N2C[C@H](O)[C@@H](N3CCCC3)C2)c(Cl)c1	106857161	MNMNEPSEBHAWAO-RYUDHWBXSA-N	310.785	0.479	0	40	DCAB	
NS(=O)(=O)c1ccc2c(c1)CCN2C[C@H](O)C(F)(F)F	121527674	RZMWCSCYGYQLTP-JTQLQIEISA-N	310.297	0.620	0	40	DCAB	
O=C(O)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)NCc1ccc2c(c1)OCO2	169302212	NHKZEKPKHWHYRD-UVLXDEKHSA-N	317.297	0.686	0	40	DCAB	
Cc1c[nH]c([C@H]2CCCN2S(=O)(=O)N2CCOCC2)n1	257201828	AJEQERLEZIWKOQ-LLVKDONJSA-N	300.384	0.432	0	40	DCAB	
Cc1nc2ccc(C(=O)N3CCN(C)C[C@@H](C(N)=O)C3)cc2[nH]1	257241210	HXDOZIDDWCIPAL-GFCCVEGCSA-N	315.377	0.360	0	40	DCAB	
Cc1cnc(C(=O)N[C@H]2CCN(c3ccc4nncn4n3)C2)cn1	390831819	VFPLCNVMWGEWFF-NSHDSACASA-N	324.348	0.231	0	40	DCAB	
CCc1ccc(CNC(=O)C(=O)NCCN2CCOCC2)cc1	408707810	QYLNLUBFJXAEJN-UHFFFAOYSA-N	319.405	0.314	0	40	DCAB	
O=C(NCc1nnnn1CC1CC1)[C@H]1CCc2cncn2C1	564659574	YQXCGSXSEUXZLQ-NSHDSACASA-N	301.354	0.158	0	40	DCAB	
CO[C@@H]1CCN(C(C)=O)C[C@H]1CC(=O)N(C)Cc1nonc1C	585280381	GXFRYHWXBNKLCH-TZMCWYRMSA-N	324.381	0.610	0	40	DCAB	
O=C(O)[C@@H]1COCCN1S(=O)(=O)CCc1ccccc1F	656515112	KSGKBFFHYYTOIT-LBPRGKRZSA-N	317.338	0.483	0	40	DCAB	
O=C(CCc1ncc[nH]1)NCC1(O)CN(C(=O)C2=CCCC2)C1	1042823906	RAXFLLKZTBKPMP-UHFFFAOYSA-N	318.377	0.142	0	40	DCAB	
COC1(CC(=O)N2Cc3c(C(=O)N(C)C)nn(C)c3C2)CCC1	1565551563	PDDYHDDKPACIGN-UHFFFAOYSA-N	320.393	0.923	0	40	DCAB	
NC(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCCC1	1848354657	QZDHHSIWRKSROD-KBXIAJHMSA-N	323.368	0.839	0	40	DCAB	
CCOCC(=O)N[C@@H]1CCc2onc(CN3CCOCC3)c2C1	2055734552	ISGNFLILLAFBME-GFCCVEGCSA-N	323.393	0.517	0	40	DCAB	
O=C(Nc1nncs1)N[C@@H]1CCCc2c1cnn2CCO	47125430	VOSQHFCOWXDBPN-SECBINFHSA-N	308.367	0.926	0	40	DCAB	
COC(=O)[C@H](NC(=O)CN1CCCNC1=O)c1ccccc1F	79094283	RJXSJZSXVXIYIN-CYBMUJFWSA-N	323.324	0.571	0	40	DCAB	
COC(=O)C[C@H]1C(=O)NCCN1C(=O)c1sc(C)nc1C	25028201	JGHLXLLEPDHFRD-VIFPVBQESA-N	311.363	0.264	0	40	DCAB	
O=C(CCn1cncn1)NCC1(N2CCOCC2)CCCCC1	55528637	JDKNNFOTXKLMFP-UHFFFAOYSA-N	321.425	0.820	0	40	DCAB	
O=C(C1CC1)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	25382204	VAVODQSOTSIPFR-OAHLLOKOSA-N	316.357	0.907	0	40	DCAB	
C[C@H](C(=O)NCCN1CCc2ccccc2C1)S(C)(=O)=O	44952176	FWTCKUNVHDHLOF-GFCCVEGCSA-N	310.419	0.594	0	40	DCAB	
C[C@@H](Cn1cccn1)NS(=O)(=O)N1C[C@H](C)O[C@H](C)C1	44917597	QFZSWKZZCVWCJR-SDDRHHMPSA-N	302.400	0.215	0	40	DCAB	
C[C@H]1COCCN1C(=O)Cc1nn(C)c(=O)c2ccccc12	44912629	ABNPCGWWXPXZNW-NSHDSACASA-N	301.346	0.723	0	40	DCAB	
CNS(=O)(=O)c1cccc(CNC(=O)N2CCOCC2)c1	44917484	ZZWBNFZANHUUFR-UHFFFAOYSA-N	313.379	0.137	0	40	DCAB	
CS(=O)(=O)c1ccc(NC(=O)CSc2ncn[nH]2)cc1	11357925	DTMIHQLOVYDHKE-UHFFFAOYSA-N	312.376	0.939	0	40	DCAB	
CNC(=O)c1ccc(S(=O)(=O)N[C@@H](C)Cn2cccn2)cc1	45742106	DZGVVUUSIHJRGA-NSHDSACASA-N	322.390	0.610	0	40	DCAB	
COCCNC(=O)CN1C(=O)[C@H](C)N(c2ccccc2)C1=O	14170301	IQLWZAMYKRJLPD-NSHDSACASA-N	305.334	0.606	0	40	DCAB	
Cn1nnc([C@@H](O)CNCc2ccc(Br)cc2)n1	15083751	YVQMFEIOSUVAQV-JTQLQIEISA-N	312.171	0.796	0	40	DCAB	
Cc1cc(C)n2nc(S(=O)(=O)NC[C@@H]3CCCO3)nc2n1	15107995	PLYSOFVUSXQBKT-JTQLQIEISA-N	311.367	0.198	0	40	DCAB	
CC(C)N1CCC(N(C)S(=O)(=O)c2cn(C)cn2)CC1	69096054	XWNCNQZYXZONCU-UHFFFAOYSA-N	300.428	0.913	0	40	DCAB	
NC(=O)CN(C(=O)CCCNc1ncccn1)C1CCCC1	71821139	QXEFQOLQRQHNEV-UHFFFAOYSA-N	305.382	0.925	0	40	DCAB	
COCCNC(=O)Cc1c(C)c2c(O)cc(O)cc2oc1=O	8490554	GSAWMLMPMKJSMQ-UHFFFAOYSA-N	307.302	0.818	0	40	DCAB	
CCCS(=O)(=O)NCCOc1ccc(S(C)(=O)=O)cc1	69847864	SHMOMEPBGULWQG-UHFFFAOYSA-N	321.420	0.798	0	40	DCAB	
CC(C)(O)CN1CCN(C(=O)CCNc2ncccn2)CC1	69840955	JBUZIIMTBZDKQP-UHFFFAOYSA-N	307.398	0.194	0	40	DCAB	
COCCCNC(=O)CN[C@@H]1CCCN(c2cccnn2)C1	69902201	QLMKZXOSUJEZNW-CYBMUJFWSA-N	307.398	0.188	0	40	DCAB	
O=C(O)[C@@H]1COCCN1S(=O)(=O)c1c[nH]c2ncccc12	88376567	TUWHRLXFTPBSSU-VIFPVBQESA-N	311.319	0.037	0	40	DCAB	
C[C@H](Sc1ccccn1)C(=O)NC[C@H]1CN2CCN1CC2	89478600	MMKXNMGCGGRGMO-STQMWFEESA-N	306.435	0.678	0	40	DCAB	
COc1ccccc1[C@@H]1C[C@@H]1C(=O)N1CCN(CCO)CC1	75604813	GDMAUJYSURMVPL-GJZGRUSLSA-N	304.390	0.935	0	40	DCAB	
CC(=O)NC[C@@H]1CN(c2nc(C(F)(F)F)ns2)CCO1	547762982	UCVIJHPKNCIJPI-SSDOTTSWSA-N	310.301	0.898	0	40	DCAB	
O=C(NC[C@@H]1CCCS1(=O)=O)c1nnc2ccccc2n1	518628355	SMRDNAPKEVCJGL-VIFPVBQESA-N	306.347	0.332	0	40	DCAB	
Cn1ncc2cc(C(=O)N[C@@H]3CCC(=O)N[C@H]3C3CC3)cnc21	551668434	RHTCCZDWGMHVDU-OCCSQVGLSA-N	313.361	0.755	0	40	DCAB	
COCCCNC(=O)[C@@H]1OCC(=O)N(C)[C@@H]1c1cccc(F)c1	72241752	PBFZHCPCSPGFSA-HUUCEWRRSA-N	324.352	0.877	0	40	DCAB	
COC(=O)[C@H]1C[C@@H](O)CN1Cc1cnn(C)c1C(F)(F)F	185537474	KBNFIHJSYLCNFZ-RKDXNWHRSA-N	307.272	0.547	0	40	DCAB	
CC(C)CN1CCN(c2ncnc(-n3cccn3)c2N)CC1=O	195571681	JZBHNDCKOFIWLB-UHFFFAOYSA-N	315.381	0.549	0	40	DCAB	
O=C(CCNc1ncccn1)NCCc1nnc2ccccn12	45875986	MFLZHNOPDYOUCX-UHFFFAOYSA-N	311.349	0.680	0	40	DCAB	
O=C(c1cnccn1)N1CCC2(CC1)CN(CC1CC1)C2=O	96202858	VJHPZCOGQLUPKO-UHFFFAOYSA-N	300.362	0.951	0	40	DCAB	
COCC(=O)N1CCC[C@]2(C[C@@H](Nc3ncc(F)cn3)CO2)C1	96048536	DVPUWXHCRZNDQC-DOMZBBRYSA-N	324.356	0.824	0	40	DCAB	
Cn1cc([C@H]2CC(=O)NC23CCN(C[C@H]2CCOC2)CC3)cn1	96199826	GAXZSCVLVICQGS-UKRRQHHQSA-N	318.421	0.895	0	40	DCAB	
CC(=O)N1CC2(CCN(C(=O)c3c[nH]cn3)CC2)C[C@@]1(C)CO	257243023	IFFBMGFIVKWCIZ-HNNXBMFYSA-N	320.393	0.635	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(=O)c2cccc(N3CCCC3)c2)CCN1	257211505	BZCCWJXIMFOTQX-HNNXBMFYSA-N	316.405	0.447	0	40	DCAB	
Cc1nccc(C[C@H]2COCCN(C(=O)c3cnn(C)c3)C2)n1	257208256	BLJAFUQHZIKWMP-CYBMUJFWSA-N	315.377	0.850	0	40	DCAB	
CNS(=O)(=O)c1ccc(/C=C/C(=O)N2CCO[C@@H](C)C2)cc1	26063112	SDYRAOOWMBEILU-ZCRIDZFUSA-N	324.402	0.855	0	40	DCAB	
CN(C(=O)CN1CCOCC1)[C@H]1CCCN(c2ccccn2)C1	257309564	UBKXGQVPLVMDCG-HNNXBMFYSA-N	318.421	0.841	0	40	DCAB	
O=C(Cc1cccc(F)c1)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257246138	ISQDZFGVPMXPLQ-HUUCEWRRSA-N	308.353	0.272	0	40	DCAB	
Cn1cc(C(=O)NC[C@]2(O)CCCN(c3ccccn3)C2)cn1	257274291	NKJZOSPZHMSKRS-MRXNPFEDSA-N	315.377	0.576	0	40	DCAB	
CCO[C@H]1C[C@@](NC(=O)c2nccnc2N)(C(=O)O)C1(C)C	262688452	BKKAGEQNSUMWGF-RMLUDKJBSA-N	308.338	0.447	0	40	DCAB	
O=C(NCCn1nc(-n2cncn2)ccc1=O)c1ccsc1	96097954	KGPJQGQEBVIEAL-UHFFFAOYSA-N	316.346	0.316	0	40	DCAB	
COCC(=O)NC[C@H]1CCC2(CN(C(=O)C3CCC3)C2)OC1	575406766	SEPHTWRWNAGAGR-GFCCVEGCSA-N	310.394	0.557	0	40	DCAB	
CO[C@H]1[C@H](C(=O)NCc2cnn(C)c2C)CC[C@H]1N(C)C(C)=O	585280533	JXOUKZMQZADCKV-KFWWJZLASA-N	322.409	0.617	0	40	DCAB	
COc1ccnc(N2CCN(C(=O)[C@H]3CCN(C)C3)CC2)n1	69416270	KCNRHDKSITZYTG-LBPRGKRZSA-N	305.382	0.086	0	40	DCAB	
CC[C@@H](C)n1nccc1NC(=O)[C@H](C)N1CCN(CCO)CC1	66863411	ONBPVLPHZAIKGP-KGLIPLIRSA-N	323.441	0.791	0	40	DCAB	
Cc1cc(CN2CCN(C(=O)NC[C@H]3CCCO3)CC2)no1	53507181	VNDJIERXWNTJTE-CQSZACIVSA-N	308.382	0.989	0	40	DCAB	
O=C(NCCCC(=O)N(CCO)CCO)OCc1ccccc1	95441842	WOBNRAONADBBDS-UHFFFAOYSA-N	324.377	0.506	0	40	DCAB	
COC(=O)COc1ccccc1/C=C(/C#N)C(=O)NC(N)=O	8092091	IZWIWDYLUYYIFL-POHAHGRESA-N	303.274	0.340	0	40	DCAB	
CC(=O)c1sc2c(c1N)c(=O)[nH]c(=O)n2C[C@H]1CCCO1	3329028	BQKXKPGYARMNRU-SSDOTTSWSA-N	309.347	0.715	0	40	DCAB	
CC(C)(O)CC(=O)N1C[C@@H]2OCCN(c3ncccn3)[C@H]2C1	2056224785	VVRGMGFBDSXDDF-RYUDHWBXSA-N	306.366	0.054	0	40	DCAB	
Cc1nc(N2C[C@H]3CN(c4ncccn4)C[C@@H]3C2)nc(O)c1F	2086939586	GTBSMNNIFHQHRS-GHMZBOCLSA-N	316.340	0.992	0	40	DCAB	
O=C([C@H]1CCOC1)N1CCn2cc(Cn3cccn3)nc2C1	1565555528	CECDNDDNPIDWMG-LBPRGKRZSA-N	301.350	0.507	0	40	DCAB	
CNC(=O)C(=O)Nc1ccc2c(c1)N(S(C)(=O)=O)CCC2	5442253	KUXIZHOKXDRJGE-UHFFFAOYSA-N	311.363	0.083	0	40	DCAB	
CN(C)C(=O)[C@@]1(n2cccn2)CCCN(Cc2cnn(C)c2)C1	2055771572	JDERABQZFODYHU-MRXNPFEDSA-N	316.409	0.696	0	40	DCAB	
CC(C)(C)[C@H]1CNC(=O)[C@@H]1C(=O)Nc1nc(CC(N)=O)cs1	585149769	NGVQBMVHOHDBPF-WCBMZHEXSA-N	324.406	0.518	0	40	DCAB	
COC(=O)[C@@H](C)n1cnc2c(nnn2-c2ccc(F)cc2)c1=O	4139903	COGMDMLFCUMLNF-MRVPVSSYSA-N	317.280	0.850	0	40	DCAB	
O=C(CCc1ccc2c(c1)OCO2)NCCN1CCOCC1	36686280	AELMYLREJCWNSE-UHFFFAOYSA-N	306.362	0.796	0	40	DCAB	
O=C(O)CNC(=O)CNC(=O)CCn1ccc2ccc(F)cc21	40287791	FVTIABPUBNWNKS-UHFFFAOYSA-N	321.308	0.488	0	40	DCAB	
COc1ccc(CCC(=O)N2CCN(CCO)CC2)cc1OC	31946029	SALDXDWLAFWNPV-UHFFFAOYSA-N	322.405	0.773	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)C2)cc1	189514	NDDDMGSZOXUNDX-UHFFFAOYSA-N	304.393	0.218	0	40	DCAB	
O=c1[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc2[nH]c1=O	423443	FMVPWNHFXDTAOG-UHFFFAOYSA-N	323.374	0.781	0	40	DCAB	
CCN1CCN(CC(=O)NCc2ccc(F)cc2)C(=O)C1=O	4326387	KAQJHAQQNPTSGT-UHFFFAOYSA-N	307.325	0.133	0	40	DCAB	
CC1(C)O[C@@H](/C=C2\CC(=O)NC2=O)[C@@H]([C@H]2COC(C)(C)O2)O1	5493533	GWEFKUFQZHRKIE-QFGAWWPFSA-N	311.334	0.631	0	40	DCAB	
CCNC(=O)[C@H]1CCCN1C1=NS(=O)(=O)c2ccccc21	8324942	CVNVZGUCXXXXSX-LLVKDONJSA-N	307.375	0.736	0	40	DCAB	
COc1ccccc1C(=O)N1CCC(NS(C)(=O)=O)CC1	10418649	HEWXENSCDJFPRO-UHFFFAOYSA-N	312.391	0.849	0	40	DCAB	
O=S1(=O)N=C(NCc2nnc3n2CCC3)c2ccccc21	10464437	CZIARLUBWWEXBT-UHFFFAOYSA-N	303.347	0.463	0	40	DCAB	
CNC(=O)C1CCN(CN2C(=O)CC3(CCCC3)C2=O)CC1	12852368	RONYHXBEDOODOF-UHFFFAOYSA-N	307.394	0.721	0	40	DCAB	
NC(=O)c1ccc(CN(c2ccc3nnnn3n2)C2CC2)cc1	12920903	UHOYFPFDGJZNKF-UHFFFAOYSA-N	309.333	0.787	0	40	DCAB	
CC(C)c1c(O)nc(SCC(=O)N2CCOCC2)[nH]c1=O	13108298	VVRHSLLNBBEXLN-UHFFFAOYSA-N	313.379	0.550	0	40	DCAB	
c1ccc(-n2nnnc2N2CCN(C[C@H]3CCCO3)CC2)cc1	14014667	DVSFYIBCKWFLJW-OAHLLOKOSA-N	314.393	0.963	0	40	DCAB	
COc1ccc(C)cc1N(CC(=O)N(C)C)S(C)(=O)=O	22273538	NSSKSYRKQNJGNW-UHFFFAOYSA-N	300.380	0.858	0	40	DCAB	
CCONC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	22874226	TWQRFPLTYTZIOB-JTQLQIEISA-N	306.318	0.878	0	40	DCAB	
Cc1ccc(C(=O)OCC(=O)N2CCCC[C@H]2C(N)=O)cn1	24131390	MZKSFLOYTANVRC-LBPRGKRZSA-N	305.334	0.413	0	40	DCAB	
CN(C)C(=O)c1cccc(NC(=O)CN2CSCC2=O)c1	25326232	LDYOQFRJIOWBEQ-UHFFFAOYSA-N	307.375	0.860	0	40	DCAB	
C[C@@H](NC(=O)C1CCN(S(C)(=O)=O)CC1)[C@H]1CCCO1	27888603	KGFYLJJNARQADR-ZYHUDNBSSA-N	304.412	0.342	0	40	DCAB	
C[C@@H]1Oc2ccccc2N(CCC(=O)NCCC(=O)O)C1=O	33520826	SQMJGQJDQCSJHH-JTQLQIEISA-N	306.318	0.782	0	40	DCAB	
O=C(O)CN(Cc1cccc(F)c1)[C@H]1CCS(=O)(=O)C1	37594503	KFKOJRNNUVYONP-LBPRGKRZSA-N	301.339	0.899	0	40	DCAB	
CS(=O)(=O)NC1CCN(C(=O)c2cc(C3CC3)[nH]n2)CC1	40497474	ZNYGODQPAQKWBU-UHFFFAOYSA-N	312.395	0.441	0	40	DCAB	
C[C@@H](NC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)C(=O)NC1CC1	41098130	JKMHLJZEWPQVCP-NEPJUHHUSA-N	315.373	0.823	0	40	DCAB	
CN(CCCNC(=O)c1ccc2c(c1)CCO2)S(C)(=O)=O	44919102	XKHPRLQMXNCRLR-UHFFFAOYSA-N	312.391	0.633	0	40	DCAB	
Cc1cc(C)n2nc(C(=O)N[C@@H](C)CN3CCOCC3)nc2n1	44943501	NOALOTFFIAHWSR-NSHDSACASA-N	318.381	0.192	0	40	DCAB	
Cc1cc(CN2CCN(C[C@@H](O)Cn3cccn3)CC2)on1	44974292	VBFABLKFRPXDNG-CQSZACIVSA-N	305.382	0.358	0	40	DCAB	
CCNC(=O)CN1C(=O)N[C@](C)(c2ccc(F)cc2F)C1=O	47359133	YUXWRTHCMZXALA-CQSZACIVSA-N	311.288	0.868	0	40	DCAB	
COCCn1nc(C(=O)NOCc2ccccc2)ccc1=O	49600829	KTTGPGMMLXJSTA-UHFFFAOYSA-N	303.318	0.751	0	40	DCAB	
CCOC(=O)[C@@H]1CCCCN1S(=O)(=O)NC[C@@H]1CCCO1	58215962	IEFDYUBWFWZEQZ-RYUDHWBXSA-N	320.411	0.417	0	40	DCAB	
NC(=O)[C@@H]1CCN(Cn2nc(-c3ccc(F)cc3)oc2=O)C1	62639999	OKGLFPOBTULLSC-SNVBAGLBSA-N	306.297	0.407	0	40	DCAB	
CN1CCN(C(=O)CCNS(=O)(=O)C2CCCCC2)CC1	66575921	OAXZGDPCVHYWJG-UHFFFAOYSA-N	317.455	0.403	0	40	DCAB	
CCNC(=O)Nc1ccc([C@@H](O)[C@H]2COCC(=O)N2C)cc1	67896951	XPSVGXLKKDMRCJ-TZMCWYRMSA-N	307.350	0.719	0	40	DCAB	biogenic,in-vitro
CCN1CCC[C@@H]1[C@@H]1CCCN1C(=O)CN1CSCC1=O	69899244	BHIDCZJPTIGXIO-OLZOCXBDSA-N	311.451	0.995	0	40	DCAB	
Cc1noc2ncc(C(=O)N3CCN(C[C@@H](C)O)CC3)cc12	71871172	YXRDHOHXYDECOW-SNVBAGLBSA-N	304.350	0.670	0	40	DCAB	
CC(=O)N[C@](C)(C(=O)N[C@@H]1CCc2nc(C)cn2C1)C1CC1	72254882	ZNEWOCDCWBLWAK-CJNGLKHVSA-N	304.394	0.927	0	40	DCAB	
C[C@@](O)(CNC(=O)c1cccc2c1OCO2)CN1CCOCC1	72306607	ZWAZHOHZCGHJTD-MRXNPFEDSA-N	322.361	0.228	0	40	DCAB	
O=C1C[C@H](NS(=O)(=O)c2ccc(Br)cc2)CN1	75158326	BJOKYEQXUOFTDM-QMMMGPOBSA-N	319.180	0.616	0	40	DCAB	
COc1ccc2nnc(CCCC(=O)Nc3ccn(C)n3)n2n1	79488215	GCYJMRUCQODDMZ-UHFFFAOYSA-N	315.337	0.828	0	40	DCAB	
O=C(NCCCN1CCOCC1)C1(n2cnnn2)CCCCC1	79501351	NIDCLNAPBISQIY-UHFFFAOYSA-N	322.413	0.171	0	40	DCAB	
Cc1cn2c(n1)CC[C@H](NS(=O)(=O)CCOC(C)C)C2	90168438	BPIPNVIEVRQNFC-LBPRGKRZSA-N	301.412	0.851	0	40	DCAB	
CS(=O)(=O)N1CCc2c(Cl)nc(N3CCOCC3)nc21	91302254	YCIXFNRCKBRWSA-UHFFFAOYSA-N	318.786	0.289	0	40	DCAB	
O=C(CCNC(=O)CN1CCOCC1)NCc1ccccc1	95453122	JZPQHXLKAPJUJZ-UHFFFAOYSA-N	305.378	0.141	0	40	DCAB	
CCn1cnnc1CNC(=O)NC[C@H]1COC2(CCCC2)O1	95459415	QBIXMSDEXBBUFA-NSHDSACASA-N	309.370	0.783	0	40	DCAB	
CCCn1cnc2c1c(=O)n(Cc1cc(C)no1)c(=O)n2C	95955592	FMKLSCIYOZNBDX-UHFFFAOYSA-N	303.322	0.651	0	40	DCAB	
CO[C@H]1CCN(C(=O)c2ccnnc2)[C@H]1Cc1cnn(C)c1	96045678	SZDFXMQFISWICD-KBPBESRZSA-N	301.350	0.682	0	40	DCAB	
O=C(C[C@H]1CO[C@@H]2CN(c3ncccn3)C[C@@H]21)N1CCCC1	96216048	NXQGLEAQNYQQAA-BFHYXJOUSA-N	302.378	0.940	0	40	DCAB	
COCc1nc(C(=O)N2CCN(c3nccn3C)CC2)cs1	96426904	FZWGBXYVDCHPMC-UHFFFAOYSA-N	321.406	0.985	0	40	DCAB	
COCc1nn(Cc2cc(=O)n3cc(Cl)ccc3n2)c(=O)o1	96494641	HRSGGTJSYMDDFO-UHFFFAOYSA-N	322.708	0.692	0	40	DCAB	
CCOc1cc(N2CCN(Cc3nc(C)no3)CC2)ncn1	97096794	SWUGYSWXFRCCJB-UHFFFAOYSA-N	304.354	0.889	0	40	DCAB	
C[C@H](NC(=O)CCn1ccc(=O)[nH]c1=O)[C@H]1C[C@H]2CC[C@H]1C2	103519295	USKHDVXOKRLKAH-ZDEQEGDKSA-N	305.378	0.868	0	40	DCAB	
COC(=O)c1cc(B(O)OC(C)(C)C(C)(C)O)cnc1OC	200309333	WNGXWXVPOMCQRL-UHFFFAOYSA-N	311.143	0.130	0	40	DCAB	
CN(C)Cc1c(C(=O)O)[nH]c(=O)n(Cc2ccccc2)c1=O	222654837	RASKVHRXDQYKLV-UHFFFAOYSA-N	303.318	0.345	0	40	DCAB	
CC(=O)OC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(Cc3ccco3)C(=O)[C@@H]12	409288439	HJSMKTDNPUMXBI-OQMKEHIESA-N	317.297	0.651	0	40	DCAB	
COCCn1cnc2ccc(NC3=CC(=O)NC3)cc2c1=O	524734972	WBVMIHXKEQIAJG-UHFFFAOYSA-N	300.318	0.469	0	40	DCAB	
CCOC[C@H]1CN(C(=O)NCc2nn(CC)nc2C)CCO1	528029446	ZTGFHXHRBKGTCN-GFCCVEGCSA-N	311.386	0.553	0	40	DCAB	
Cc1nnc(CN2CCCN(S(=O)(=O)C3CC3)CC2)o1	555066065	IWHWFLCUKGMRRZ-UHFFFAOYSA-N	300.384	0.378	0	40	DCAB	
O=C(NC1CC1)[C@H]1C[C@@H]2CCN(C(=O)C3CC(O)C3)C[C@@H]2O1	585108642	PVQWNBSMHVWUKZ-FCLXLUSYSA-N	308.378	0.042	0	40	DCAB	
CO[C@@]1(CCC(N)=O)CCCN(C(=O)/C=C/c2cnc[nH]2)C1	585288486	BQAJQBGAPOOCEJ-NHZBNJEXSA-N	306.366	0.696	0	40	DCAB	
O=C(NC[C@]1(OCCO)CCOC1)[C@@H]1COc2ccccc2O1	617717452	HTTPBUXAFPYNGT-GOEBONIOSA-N	323.345	0.111	0	40	DCAB	
O[C@H]1[C@H](NCC2CCCCC2)[C@H]2CO[C@H](O2)[C@@H]1n1cncn1	1534639836	JZHANBCWQRDBLA-ARILJUKYSA-N	308.382	0.474	0	40	DCAB	
Fc1cncnc1N1CCCN(c2ccc3nncn3n2)CC1	1565520728	JRSMUMLXVSJEPQ-UHFFFAOYSA-N	314.328	0.770	0	40	DCAB	
COCCN1C(=O)CO[C@H]2CCN(Cc3cncn3C)CC[C@@H]21	1615525511	IJOZKUYDQAQYIA-GJZGRUSLSA-N	322.409	0.258	0	40	DCAB	
Cc1nnc(CN2CCO[C@@H](C(=O)N3CCSCC3)C2)o1	1888853520	SYLPLHVTZJXNPO-LLVKDONJSA-N	312.395	0.154	0	40	DCAB	
CC(C)N1C[C@@]2(CCN(C(=O)c3cocn3)C2)COCC1=O	2037984160	RXWBGXUYKHCVOY-HNNXBMFYSA-N	307.350	0.774	0	40	DCAB	
CCOC(=O)[C@@H](NC(C)=O)[C@@H](OC(C)=O)c1cccc(N)c1	3040495	XIGUHIZYNQQUDO-KBPBESRZSA-N	308.334	0.941	0	40	DCAB	
COC(=O)C1=NN[C@H]2C(=O)N(c3c(C)cc(C)cc3C)C(=O)[C@H]12	4481405	IBSFJPURTCQVNL-WDEREUQCSA-N	315.329	0.602	0	40	DCAB	
CO[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	4721273	RTVWBDNQHISFHI-JMQJUWAASA-N	304.295	0.173	0	40	DCAB	
CS(=O)(=O)CC[C@@H]1NC(=O)N(CC(=O)c2ccccc2)C1=O	8036331	MWCJGYJQENILCP-NSHDSACASA-N	324.358	0.224	0	40	DCAB	
CC[C@@]1(C)NC(=O)N(NC(=O)c2ccc3c(c2)OCO3)C1=O	8324136	IHXMSWFJKQFLAY-CQSZACIVSA-N	305.290	0.781	0	40	DCAB	
CCNC(=O)[C@H](C)NC(=O)NS(=O)(=O)c1ccc(C)cc1	9154315	LXHHZEGJTUTMIE-JTQLQIEISA-N	313.379	0.508	0	40	DCAB	
CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C/c1cnn(C)c1)N2	14179317	XQMOXPHDDQOUGR-POHAHGRESA-N	315.333	0.340	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1cc(=O)[nH]c2ccccc12	17636430	RNJVLRSRZGTBIR-SECBINFHSA-N	306.343	0.445	0	40	DCAB	
O=C1NCCCC[C@@H]1N[C@H]1CC(=O)N(c2ccccc2)C1=O	19889929	QRLYMGHWKKAQIU-STQMWFEESA-N	301.346	0.577	0	40	DCAB	
O=C(CN1CCN(C(=O)C2CC2)CC1)NC(C1CC1)C1CC1	24596022	IRRBCCOVRHNUPP-UHFFFAOYSA-N	305.422	0.845	0	40	DCAB	
Cc1cccc(C(=O)Nc2ccc(N3CCNC(=O)C3)nc2)n1	27267200	QFOCDCNEAKYQAY-UHFFFAOYSA-N	311.345	0.974	0	40	DCAB	
CN1C[C@@H](C(=O)NCc2ccnc(N3CCOCC3)c2)CC1=O	29665629	FGPHQDSGHNUGCB-ZDUSSCGKSA-N	318.377	0.013	0	40	DCAB	
NC(=O)C1CCN(C[C@@H](O)COCc2ccccc2F)CC1	33018727	SSRYENAZUVUFNB-CQSZACIVSA-N	310.369	0.901	0	40	DCAB	
CN(C)C(C)(C)CNC(=O)Nc1ccc(S(N)(=O)=O)cc1	36397705	OBIJAIMCQPCLST-UHFFFAOYSA-N	314.411	0.796	0	40	DCAB	
CN1C(=O)N[C@@H](c2ccc(F)cc2)C2=C1CN(CCO)C2=O	36678933	NLPJKXMFYKOCRF-ZDUSSCGKSA-N	305.309	0.610	0	40	DCAB	
Cn1ncc(C(=O)N[C@H]2CCS(=O)(=O)C2)c1-n1cccc1	43076055	WAXDFFMRQLXUAL-JTQLQIEISA-N	308.363	0.128	0	40	DCAB	
COc1ccc(CC(=O)NC[C@@H]2CCS(=O)(=O)C2)cc1F	44720244	AGOPIRYCBUFGJL-NSHDSACASA-N	315.366	0.928	0	40	DCAB	
CN1CCN(c2cc(CNC(=O)Nc3cn[nH]c3)ccn2)CC1	48286391	UFXZTIMRRDKYRC-UHFFFAOYSA-N	315.381	0.878	0	40	DCAB	
C[C@@H]1CN(C(=O)CCNc2ncnc3c2cnn3C)C[C@@H](C)O1	52445203	ZZRXCECZQRXLSN-GHMZBOCLSA-N	318.381	0.801	0	40	DCAB	
CCN1CC[C@@H](CNC(=O)NC[C@@H]2CCS(=O)(=O)C2)C1	65439567	PRSPKIQDCYETBX-RYUDHWBXSA-N	303.428	0.062	0	40	DCAB	
C[C@@]12CCC(=O)N1[C@@H](C(=O)OCCNc1ncccn1)CS2	69590846	YOJJOUMKRQSUOK-QMTHXVAHSA-N	322.390	0.886	0	40	DCAB	
CC(C)c1nnc2n1CCN(C(=O)c1ccc(N(C)C)nn1)C2	69770472	JZPWHZXXSYMBLL-UHFFFAOYSA-N	315.381	0.914	0	40	DCAB	
CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1C[C@H](O)Cn1cccn1	69810588	PSMHAFQQSNVFJT-HRCADAONSA-N	306.410	0.719	0	40	DCAB	
CC(C)[C@H](NC(=O)Cc1nn(C)c(=O)c2ccccc12)C(=O)O	75572852	JCSGFWAKVFPQEU-AWEZNQCLSA-N	317.345	0.701	0	40	DCAB	
NC(=O)[C@H]1CCC[C@@H]1NS(=O)(=O)Cc1ccccc1F	76061964	JANBJSIEAJJEOD-JQWIXIFHSA-N	300.355	0.899	0	40	DCAB	
O=C(CN1C(=O)CC2(CCCC2)C1=O)NCC1CCOCC1	79491272	BVFGCORTPDYBIA-UHFFFAOYSA-N	308.378	0.849	0	40	DCAB	
C[C@@H]1CNCC[C@H]1NS(=O)(=O)c1ccc2c(c1)OCCO2	94345671	XXUVFWNNUQGFQY-ZYHUDNBSSA-N	312.391	0.734	0	40	DCAB	
O=C1CCCN1C[C@@H]1CN(C[C@@H]2CCOC2)Cc2nccn2C1	96188465	AMOUVZRXLRPKGM-LSDHHAIUSA-N	318.421	0.974	0	40	DCAB	
CN(C)C(=O)NCc1nn(C)c2c1CN(Cc1cncn1C)C2	96259105	LUZGAZTWDJLXTB-UHFFFAOYSA-N	317.397	0.441	0	40	DCAB	
O=C(Cn1nc2cnccn2c1=O)Nc1ccc(F)cc1F	97372568	GPWPSKZROUMEOB-UHFFFAOYSA-N	305.244	0.808	0	40	DCAB	
O=S(=O)(C[C@H]1CCOC1)N1CC[C@H](Oc2cccnc2)C1	108459309	CICSSJDBJWKIKX-JSGCOSHPSA-N	312.391	0.901	0	40	DCAB	
COc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(CO)C(=O)O)cc1	218074032	SUFHVOPXKWEQEE-MDZLAQPJSA-N	300.332	0.269	0	40	DCAB	
COc1cc(N2Cc3cncn3[C@@H](C(=O)N(C)C)C2)ncn1	248054919	YAIZBMWOCJYDBQ-LLVKDONJSA-N	302.338	0.331	0	40	DCAB	
Cn1cc(CN2CC[C@@H]3[C@@H]2CCN3S(=O)(=O)C2CC2)cn1	248138053	PIQRDZKDACFNSB-UONOGXRCSA-N	310.423	0.561	0	40	DCAB	
Cc1nccnc1CC[C@@H]1COCCN1C(=O)Cn1cccn1	257229332	FXRFXERTBWFGFH-CQSZACIVSA-N	315.377	0.842	0	40	DCAB	
Cc1nn(C)cc1C(=O)N1C[C@@H](O)[C@H](Oc2ccccc2)C1	257232735	GMDWKJBAUCZDLT-HUUCEWRRSA-N	301.346	0.993	0	40	DCAB	
CC(C)N1CCN(C(=O)c2cccc(N(C)C)c2)[C@@H](C(N)=O)C1	257260555	LDJJQWQLNVFZTQ-OAHLLOKOSA-N	318.421	0.773	0	40	DCAB	
Cc1nc(C)c(CC(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)s1	257327859	XDAWGYDBJNUTJA-CHWSQXEVSA-N	309.435	0.970	0	40	DCAB	
Cc1nc(CN2CCC[C@H](NS(=O)(=O)C3CC3)C2)no1	372633993	CXTJAIQRKODMQU-JTQLQIEISA-N	300.384	0.424	0	40	DCAB	
COC[C@@]1(CC(N)=O)CCCN1C(=O)c1ccc2c(c1)OCO2	585278100	LRXOTDRXAONOQQ-INIZCTEOSA-N	320.345	0.912	0	40	DCAB	
CN1CCO[C@H]2CN(C(=O)c3ncc(Cl)cn3)CC[C@@H]2C1	1565546986	CZOIFDVLDMUYMU-PWSUYJOCSA-N	310.785	0.923	0	40	DCAB	
COc1cc2c(cc1OC)CN(C[C@@H]1CNC(=O)CO1)CC2	1888842773	WGCREOXERRKADA-ZDUSSCGKSA-N	306.362	0.577	0	40	DCAB	
COc1ccc(CN2CCO[C@H](C(=O)N3CCOCC3)C2)cc1	1889124885	FRNPLAFCWYVPKE-INIZCTEOSA-N	320.389	0.755	0	40	DCAB	
CO[C@@H](OC(=O)CN1C(=O)c2ccccc2C1=O)C(C)(C)O	2048691	NWRGYGPDONGLNJ-AWEZNQCLSA-N	307.302	0.569	0	40	DCAB	
CC1CCN(C[C@@H](O)CN2CCN(C[C@H](C)O)[C@H](C)C2)CC1	106869151	HODYAMGWQIFNOB-IXDOHACOSA-N	313.486	0.466	0	40	DCAB	
COc1ncccc1CNC(=O)[C@@H]1CC(=O)N(CC2CC2)C1	44911951	NYUPZTGVZLLKTJ-CYBMUJFWSA-N	303.362	0.965	0	40	DCAB	
Cc1ccc(S(C)(=O)=O)cc1NCC(=O)N1CCNC1=O	11037257	PITXMQUFVMUAEQ-UHFFFAOYSA-N	311.363	0.362	0	40	DCAB	
NC(=O)[C@@H]1CC(C(=O)NC[C@@H]2CCCO2)=NN1c1ccccc1	29403492	CQJGCAAYRGYTTQ-JSGCOSHPSA-N	316.361	0.402	0	40	DCAB	
CCOC(=O)NC(=O)CN1C(=O)N[C@](C)(c2ccccc2)C1=O	3459962	FNSRQUGCTROHSZ-OAHLLOKOSA-N	319.317	0.726	0	40	DCAB	
COC(=O)C[C@@H]1C(=O)NCCN1C(=S)Nc1ccccc1	13496540	GTLPHQUYEJAACF-LLVKDONJSA-N	307.375	0.747	0	40	DCAB	
Cn1nnnc1SCCn1c(=O)[nH]c2ccccc2c1=O	5387365	XGYVMSJWYPFPLF-UHFFFAOYSA-N	304.335	0.006	0	40	DCAB	
C[C@H](Sc1ccc(S(=O)(=O)N2CCCC2)cn1)C(N)=O	5704226	QSUAGYZOGSQMPZ-VIFPVBQESA-N	315.420	0.832	0	40	DCAB	
COC(=O)CCCNC(=O)Cn1nnc(-c2ccc(C)cc2)n1	7019533	FSVDQHUFYRBOHW-UHFFFAOYSA-N	317.349	0.718	0	40	DCAB	
Cc1csc([C@@H]2CN(c3ccc4nnnn4n3)CCO2)n1	65474510	PIRNFZSTKCJSKO-VIFPVBQESA-N	303.351	0.862	0	40	DCAB	
Cn1ccs/c1=N/C(=O)Cn1nnn(-c2cccs2)c1=O	22134437	VEOCZXCQLBBWOE-ZRDIBKRKSA-N	322.375	0.018	0	40	DCAB	
C[S@](=O)c1nncn1CC(=O)NCc1ccc(Cl)cc1	71804146	FJKXIRRTHXNBLZ-HXUWFJFHSA-N	312.782	0.985	0	40	DCAB	
NS(=O)(=O)c1ccc(C(=O)N[C@@H]2COc3ccccc32)o1	97000091	LKSMWOYBFWEAHZ-SECBINFHSA-N	308.315	0.791	0	40	DCAB	
C[C@H](CS(C)(=O)=O)NC(=O)c1cc(Br)c[nH]1	72282310	ZTTYMQIXKBCJGP-ZCFIWIBFSA-N	309.185	0.940	0	40	DCAB	
CCCCn1nnnc1CN1CCc2nn(C)c(=O)cc2C1	72302422	WSALIQWFERQAGU-UHFFFAOYSA-N	303.370	0.125	0	40	DCAB	
CN(C)c1nc(N)nc(Cn2c(=O)sc3ccccc32)n1	72675021	VSSGRTXNSCKZBP-UHFFFAOYSA-N	302.363	0.945	0	40	DCAB	
CN1C[C@H](NC(=O)N2CCC[C@H](Cc3nccn3C)C2)CC1=O	95424942	LXMKEDLGRWSKNS-CHWSQXEVSA-N	319.409	0.615	0	40	DCAB	
O=C(Cc1csc(N2CCNC2=O)n1)OC[C@H]1CCCO1	89764708	UDIOLPSFMWOTCQ-SNVBAGLBSA-N	311.363	0.937	0	40	DCAB	
O=C(NC1CCN(c2ncccn2)CC1)N1CCC(O)CC1	89884830	MFEZENFEIXPOCB-UHFFFAOYSA-N	305.382	0.612	0	40	DCAB	
CCC[C@@H](NC(=O)[C@@H]1CNC(=O)N1)c1nnc2ccccn12	89949786	XJIWMKYUHRZZTD-ZJUUUORDSA-N	302.338	0.368	0	40	DCAB	
C[C@H]1CN=C(N2CCN(c3ncnc4[nH]ncc34)CC2)S1	76064098	VMQARDXMZQDKLC-VIFPVBQESA-N	303.395	0.966	0	40	DCAB	
CS(=O)(=O)N(CCCC(N)=O)c1ccc2c(c1)OCO2	113943067	VTVCEHJVUQYBJE-UHFFFAOYSA-N	300.336	0.447	0	40	DCAB	
COc1ccc2c(CC(=O)N3C[C@H](O)C[C@H]3C(N)=O)coc2c1	529778525	RHRQHBFNDBKIMQ-MFKMUULPSA-N	318.329	0.431	0	40	DCAB	
COc1cnc(C(=O)N2C[C@@H](N3CCOCC3)[C@H](C)C2)nc1	551196910	CTQFMFHABZLGRM-DGCLKSJQSA-N	306.366	0.278	0	40	DCAB	
COc1ccc(NC(=O)N2CCC[C@@H](n3ccnn3)C2)nn1	564887173	DAHGVVHRBYWMHY-SNVBAGLBSA-N	303.326	0.946	0	40	DCAB	
O=C([C@H]1CCCN1C1CC1)N1CCC(n2cnnc2O)CC1	560435662	XVLORVWJTMSCKR-CYBMUJFWSA-N	305.382	0.774	0	40	DCAB	
OCCN(CCO)C[C@@H](O)COCC[C@H]1C[C@@H]2CC[C@H]1C2	41690386	IZBYPEFUOYFAOY-FXUDXRNXSA-N	301.427	0.477	0	40	DCAB	
C[C@](O)(CNC(=O)C(=O)NCCc1ccccc1)c1ccco1	75156264	PENNVAMMNRVUTO-KRWDZBQOSA-N	316.357	0.962	0	40	DCAB	
CN(C)CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccnnc1	96065754	NQCICPMDTJLTID-RRFJBIMHSA-N	320.393	0.427	0	40	DCAB	
Cc1nc(O)cc([C@H]2CN(S(=O)(=O)C(C)C)CCO2)n1	257294690	QVHJHBYPDOVIOR-LLVKDONJSA-N	301.368	0.602	0	40	DCAB	
CC(C)NC1(c2nc(Cl)c(Cl)[nH]2)N(C)C(=O)C(=O)N1C	255187384	DDOAXUTZZLLPQM-UHFFFAOYSA-N	320.180	0.755	0	40	DCAB	
O=C(NCCNc1cc(-n2cccc2)ncn1)[C@H]1CCCO1	85557420	UKTHTJXXPIZSKO-GFCCVEGCSA-N	301.350	0.974	0	40	DCAB	
O=c1/c(=C/N2CCN(c3ccccc3)CC2)sc2ncnn12	618255366	ZABLFTJFVGXMNP-RAXLEYEMSA-N	313.386	0.430	0	40	DCAB	
Cc1cc(C)cc(OCC(=O)Nc2ncn(CC(=O)O)n2)c1	647782380	JRIZBYXGDDRYNJ-UHFFFAOYSA-N	304.306	0.997	0	40	DCAB	
O=C(CCc1ccc([C@H]2CNCCO2)nc1)N1CCOCC1	585177466	VUKNJAIXZPZWOO-OAHLLOKOSA-N	305.378	0.534	0	40	DCAB	
Cc1ccc2c(c1)c(C)c(C(=O)N[C@@H]1COC[C@@H](O)[C@H]1O)n2C	585284545	JORPDBYJKGNIKF-XPKDYRNWSA-N	318.373	0.646	0	40	DCAB	
COCC(=O)N1CCC2(CC1)CC(=O)N(C)c1cc(C)nn12	1772596178	OSIPOFYUCGTFBA-UHFFFAOYSA-N	306.366	0.522	0	40	DCAB	
COCCCNS(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H](C)O2	12187702	YKYAQVYQQZTDIF-SECBINFHSA-N	314.363	0.721	0	40	DCAB	
CCOC(=O)/C(=C1/NN=C(c2ccco2)O1)[C@H]1NC(=O)CS1	6463272	ZSSHFVDUDQZJFC-MMRAYRKESA-N	323.330	0.525	0	40	DCAB	
O=C([C@@H](O)C1CCOCC1)N1CCC[C@@H]1c1ccc(O)nn1	530075321	HSLLLFQQYHPEBH-OCCSQVGLSA-N	307.350	0.633	0	40	DCAB	
Cc1ccc(C(=O)NCC(=O)N[C@@]2(C)CCS(=O)(=O)C2)cc1	22550335	ASTYVJZGXPDEGH-HNNXBMFYSA-N	324.402	0.418	0	40	DCAB	
CN1CCN(NC(=O)C(=O)NCc2ccccc2Cl)CC1	9995425	CGDJIAJQUKCZIO-UHFFFAOYSA-N	310.785	0.235	0	40	DCAB	
CNC(=O)C(=O)NC[C@@H](c1cccn1C)N1CCCCCC1	11898810	OQBPDASEKCYFKU-AWEZNQCLSA-N	306.410	0.804	0	40	DCAB	
COc1ccc(-n2nnc3c(N4CCNCC4)ncnc32)cc1	11920064	REGJMCWHKZYMQU-UHFFFAOYSA-N	311.349	0.629	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)N[C@H](C)c2cccnc2)n(C)c1	41976747	GXFCCOGFWHCPGU-SNVBAGLBSA-N	322.390	0.819	0	40	DCAB	
O=C1[C@H]2[C@@H]3C[C@@H]([C@@H](O)[C@H]3O)[C@H]2C(=O)N1c1cccc(Cl)c1	5529271	JHVMYMCZPFIKFZ-BCFCROPCSA-N	307.733	0.817	0	40	DCAB	
COC(=O)[C@@H]1CCC(=O)N1CN(C(C)=O)c1cccc(O)c1	5602036	QYNQYVYDOIWELF-ZDUSSCGKSA-N	306.318	0.867	0	40	DCAB	
O=C(CCCN1C(=O)NC2(CCCC2)C1=O)N1CCOCC1	9377482	KTNVGLXDSZMDOQ-UHFFFAOYSA-N	309.366	0.490	0	40	DCAB	
O=C1CCCN1C[C@H](O)CN1CCN(c2ccccc2)CC1	13490664	AFBKGQPVUQUMRC-MRXNPFEDSA-N	303.406	0.792	0	40	DCAB	
CC(=O)N[C@@H](C(=O)N1CCN(c2ncccn2)CC1)C(C)C	22745412	OGEIERQPIQOOIZ-CYBMUJFWSA-N	305.382	0.286	0	40	DCAB	
CN1CCN([C@H](CNS(C)(=O)=O)c2ccc(F)cc2)CC1	22783073	AMYSEPLEGMNFQY-CQSZACIVSA-N	315.414	0.663	0	40	DCAB	
C[C@@H](OC(=O)CCNC(N)=O)C(=O)N1CCCc2ccccc21	26412086	HTLNMIFFRHIMDD-LLVKDONJSA-N	319.361	0.956	0	40	DCAB	
COc1ccccc1C(=O)N1CCC[C@@H](NS(C)(=O)=O)C1	29207939	XOSKFYJXQNTRHJ-LLVKDONJSA-N	312.391	0.849	0	40	DCAB	
CNC(=O)c1ccc(NC(=O)CN2CCC(C(N)=O)CC2)cc1	32753251	WNJROOXDYPHPIK-UHFFFAOYSA-N	318.377	0.182	0	40	DCAB	
C[C@H]1C[C@@H](C)CN(CCNS(=O)(=O)c2cnn(C)c2)C1	44937494	CVRZDUOSQVUEBU-TXEJJXNPSA-N	300.428	0.676	0	40	DCAB	
CSCC(=O)N1CCN(Cc2ccc(C(N)=O)cc2)CC1	47000226	BUBLGFXVRKLBGS-UHFFFAOYSA-N	307.419	0.793	0	40	DCAB	
Cc1nc(NC(=O)N2CCN(C3CCCC3)C(=O)C2)nn1C	48428398	KTSOTFKUEZPWMC-UHFFFAOYSA-N	306.370	0.742	0	40	DCAB	
CS(=O)(=O)CCNC(=O)[C@H]1CCCN1Cc1ccccc1	57174247	POLWJQUCIICOBC-CQSZACIVSA-N	310.419	0.812	0	40	DCAB	
C[C@@H](c1nc(N)nc(N(C)C)n1)N1CCC(C(=O)N(C)C)CC1	65415447	PSDPHGLXSAWWPK-JTQLQIEISA-N	321.429	0.381	0	40	DCAB	
COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cnn(C)c1	65498857	RYFLIKFFSPJQFP-ZDUSSCGKSA-N	323.374	0.483	0	40	DCAB	
COc1ccc(CN2CCN(C(=O)Cn3cncn3)CC2)cc1	71853611	WPZFYFWJNLDSKL-UHFFFAOYSA-N	315.377	0.631	0	40	DCAB	
Cn1cc(NS(=O)(=O)c2cnn(-c3ccccn3)c2)cn1	72238929	YMYTYWVRGZBPFO-UHFFFAOYSA-N	304.335	0.802	0	40	DCAB	
C[C@@]1(C(=O)N2CCOCC2)CN(Cc2ccccn2)CCO1	72379457	JLSAFAUOBPZJBZ-INIZCTEOSA-N	305.378	0.531	0	40	DCAB	
C[C@H](C(=O)N1CCO[C@H](CO)C1)n1nnc(-c2ccccc2)n1	83927554	YPKNYCKLOJWSBR-YPMHNXCESA-N	317.349	0.121	0	40	DCAB	
CC(C)[C@@H](CNC(=O)N[C@@H](C)Cn1cccn1)N1CCOCC1	89791343	POBVHRFGPVJFOH-LSDHHAIUSA-N	323.441	0.928	0	40	DCAB	
O=C1NCCO[C@H]2CN(C(=O)c3ccc4c(c3)OCO4)CC[C@@H]12	96107063	BOQUNWGMIGAKKG-RISCZKNCSA-N	318.329	0.392	0	40	DCAB	
CN1CCN(CCO)C(=O)C12CCN(C(=O)c1ccco1)CC2	96230106	ISZVYIRSYHOSKR-UHFFFAOYSA-N	321.377	0.021	0	40	DCAB	
Cc1cccc(CN2C[C@@H]3OCCN(CC(=O)N(C)C)[C@@H]3C2)c1	96248700	TUMQZEJINDWXJH-SJORKVTESA-N	317.433	0.968	0	40	DCAB	
C[S@@](=O)C[C@H](NC(=O)c1nccnc1N)c1ccccc1	96445511	YSFNWIYMVSOGBS-MQJDWESPSA-N	304.375	0.908	0	40	DCAB	
CC(=O)NCCN(Cc1ccsc1)S(=O)(=O)N(C)C	252498628	RGIUDODZNLTKTR-UHFFFAOYSA-N	305.425	0.493	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CCO[C@H](c2cnc(C)cn2)C1	257299976	RSJFCJHUXJZEGV-ZDUSSCGKSA-N	314.411	0.745	0	40	DCAB	
C[C@]1(COc2cccnc2)C[C@@H]2CN(C(=O)CN)CC[C@@H]2O1	257331599	XTOAVGZTKGQJLZ-IVMMDQJWSA-N	305.378	0.815	0	40	DCAB	
CCS(=O)(=O)c1cccc(S(=O)(=O)N(C)CC(=O)O)c1	261776645	JGYDRUKXTLJCID-UHFFFAOYSA-N	321.376	0.185	0	40	DCAB	
CCN1CCN(C(=O)[C@H](C)N(C)CCc2cnccn2)CC1	271376494	SCUSFOOMULBDSM-AWEZNQCLSA-N	305.426	0.504	0	40	DCAB	
CN1C2(CCC2)COC[C@]1(CO)CN[C@@H]1CCN2CCC[C@@H]2C1	527751833	CUKDPRLFLCUGPZ-JFIYKMOQSA-N	323.481	0.819	0	40	DCAB	
CCc1nc(C)c(CN2CCO[C@](COC)(CC(=O)NC)C2)[nH]1	585278865	WBGANDVYFAXZBA-MRXNPFEDSA-N	324.425	0.634	0	40	DCAB	
Cn1cnc2c(N3C[C@H]4CN(c5ncccn5)C[C@@H]4C3)ncnc21	1888897291	ORBYLXVIIJOTPI-RYUDHWBXSA-N	322.376	0.726	0	40	DCAB	
CC(C)(O)CC(=O)N1C[C@@H]2OCCN(c3ccccn3)[C@H]2C1	2056225446	WZWKXJUDVQTCBS-STQMWFEESA-N	305.378	0.659	0	40	DCAB	
Cc1ccc(NC(=O)CSc2nnc3n(N)cnn23)nc1	85405	ZBIZMVWONOWQBU-UHFFFAOYSA-N	304.339	0.074	0	40	DCAB	
COc1ccc(C)cc1NS(=O)(=O)c1cnc(O)[nH]c1=O	4270300	WKPLRQWEUTYARX-UHFFFAOYSA-N	311.319	0.593	0	40	DCAB	
O=C(COC(=O)c1ccccc1F)N[C@H]1CCS(=O)(=O)C1	5117916	LZEQIKMJULOFNC-VIFPVBQESA-N	315.322	0.286	0	40	DCAB	
C[C@H](NC(=O)c1cccc(C(=O)N[C@@H](C)C(=O)O)c1)C(=O)O	5919411	LHKRKQPIFWIFHX-YUMQZZPRSA-N	308.290	0.092	0	40	DCAB	
COc1ccc(S(=O)(=O)NCCCC(=O)O)cc1C(=O)O	7089910	UUDQTBINJXMEGD-UHFFFAOYSA-N	317.319	0.537	0	40	DCAB	
CCOc1ccc(S(=O)(=O)NCC(=O)O)cc1OCC	8390516	HPTQKYWBICPVGW-UHFFFAOYSA-N	303.336	0.847	0	40	DCAB	
CN1C(=O)NC(=O)[C@@]2(Cc3ccccc3N3CCOC[C@@H]32)C1=O	9090005	TZVQGAFUWZDPPL-WBMJQRKESA-N	315.329	0.143	0	40	DCAB	
C[C@@H]1Cc2cc(S(N)(=O)=O)ccc2N1C(=O)Cn1ccnc1	10809879	JIOWOHOMALLZNL-SNVBAGLBSA-N	320.374	0.508	0	40	DCAB	
COc1ccc(S(=O)(=O)NCCn2ncccc2=O)cc1	11856347	DKNKHVWWYZCWMB-UHFFFAOYSA-N	309.347	0.230	0	40	DCAB	
Cc1ccc(C(=O)OCC(=O)N2CCC[C@@H](C(N)=O)C2)cn1	24131394	POROUIZMNSTCCH-GFCCVEGCSA-N	305.334	0.271	0	40	DCAB	
CCCS(=O)(=O)NC1CCN(c2nccc(OC)n2)CC1	29586136	ONRMUTATXKBREF-UHFFFAOYSA-N	314.411	0.783	0	40	DCAB	
C[C@H]1C[C@H]1C(=O)NCCC(=O)N1CCN(c2nccs2)CC1	31537507	AAOXOMDJANNKQZ-NWDGAFQWSA-N	322.434	0.954	0	40	DCAB	
O=C(CNC(=O)Cc1ccccc1)NCCC(=O)N1CCCC1	32716743	IPKMGSQKMOFVFE-UHFFFAOYSA-N	317.389	0.474	0	40	DCAB	
CC(=O)N1CCC[C@H]1C(=O)O[C@H](C)C(=O)Nc1cc(C)on1	32776133	QJMYSPDRANPZME-KOLCDFICSA-N	309.322	0.864	0	40	DCAB	
C[C@@H](OCc1ccccc1)C(=O)NCCNS(C)(=O)=O	32966143	JQDCIRPBPWEANP-LLVKDONJSA-N	300.380	0.257	0	40	DCAB	
O=C(CN1CCN(C(=O)NC2CCCCC2)CC1)[C@@H]1CCCN1	35191194	NICMVNKSTZDHFA-HNNXBMFYSA-N	322.453	0.967	0	40	DCAB	
Cc1ccc(N2C[C@@H](C(=O)N3CCNC(=O)C3)CC2=O)c(F)c1	46317316	QKMHFTBVQJNTRF-NSHDSACASA-N	319.336	0.445	0	40	DCAB	
NC(=O)CN1CCCN(C(=O)NCc2ccccc2F)CC1	47672058	DYRBNWHHYHNSOX-UHFFFAOYSA-N	308.357	0.528	0	40	DCAB	
CCNC(=O)NC(=O)[C@@H](C)NC[C@@H]1COc2ccccc2O1	58123474	IYACIWIUSQADGQ-GHMZBOCLSA-N	307.350	0.650	0	40	DCAB	
Cn1cnnc1[C@H]1CCCN(C(=O)NCCCn2ccnc2)C1	65449294	AHEPLOIDJKKVTG-ZDUSSCGKSA-N	317.397	0.991	0	40	DCAB	
NC(=O)[C@@H]1CCN(C(=O)c2ccn(-c3cccc(F)c3)n2)C1	65466976	HZBXXDGLJIBEKC-SNVBAGLBSA-N	302.309	0.959	0	40	DCAB	
NS(=O)(=O)N1CCCN(c2cnc3ccccc3n2)CC1	69652895	DNMPZGKADJIUOR-UHFFFAOYSA-N	307.379	0.345	0	40	DCAB	
Cc1noc(CCNC(=O)NCC(=O)NCc2ccccc2)n1	69658821	RJNCVWGCBCDPNA-UHFFFAOYSA-N	317.349	0.536	0	40	DCAB	
COC(=O)c1cncn(CC(=O)N2CCCCCCC2)c1=O	69698495	KVJQLXXUCMLDIR-UHFFFAOYSA-N	307.350	0.823	0	40	DCAB	
NC(=O)CC1CCN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1	71808785	ZUFPEVKPTDXBMJ-UHFFFAOYSA-N	314.345	0.651	0	40	DCAB	
CN1C(=O)CO[C@@H](C(=O)N2CCOCC2)[C@@H]1c1ccccc1	72237924	LPXNOBPHHLOIIU-LSDHHAIUSA-N	304.346	0.444	0	40	DCAB	
CCn1cncc1S(=O)(=O)NCCNC(=O)c1ccccc1	75093742	MGJKOSGLLSSNNM-UHFFFAOYSA-N	322.390	0.611	0	40	DCAB	
NC(=O)c1ccc(CN2CCO[C@H](Cn3cncn3)C2)cc1	75132052	SBZAHDXPOJPDOL-AWEZNQCLSA-N	301.350	0.278	0	40	DCAB	
Cc1oc(-c2ccccc2)nc1CS(=O)(=O)C[C@H](O)CO	79015712	FNEFGNNQJFUKJW-GFCCVEGCSA-N	311.359	0.918	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1C(=O)O	85344823	XOEUPTNJUDOCBK-NSHDSACASA-N	313.331	0.931	0	40	DCAB	
COc1ncc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cn1	90607746	MOSAIFFQFWKNFG-UHFFFAOYSA-N	314.367	0.095	0	40	DCAB	
CS(=O)(=O)N1CCC2(CCN(C(=O)c3cccnc3)CC2)C1	96157650	POURGEPZLFVSSG-UHFFFAOYSA-N	323.418	0.969	0	40	DCAB	
Cn1cccc1C(=O)NCc1cn2c(n1)CN(C(N)=O)CC2	96197446	PRTDHHLLBQXVEO-UHFFFAOYSA-N	302.338	0.046	0	40	DCAB	
O=c1c(F)cn([C@@H]2CCCO2)c(=O)n1C[C@H](O)C(F)(F)F	97377989	MIJYTXGISLTZLP-YUMQZZPRSA-N	312.219	0.381	0	40	DCAB	
CS(=O)(=O)N1CCC(C(=O)N[C@@H]2C[C@@H]3CC[C@@H]2C3)CC1	101654761	SOWFEWCFDAQTLC-RAIGVLPGSA-N	300.424	0.963	0	40	DCAB	
CCOCCCNc1ccc(C(=O)O)cc1S(N)(=O)=O	217404740	PFTUUNJXEFRGIX-UHFFFAOYSA-N	302.352	0.871	0	40	DCAB	
CCc1ccc(-n2c(=O)[nH]c(C(=O)O)c(CN(C)C)c2=O)cc1	222662071	HBMAGAVERDQSLO-UHFFFAOYSA-N	317.345	0.848	0	40	DCAB	
COc1nccnc1O[C@@H]1CCN(C(=O)N2CCN(C)CC2)C1	225389963	YLMWIEQTODYORL-GFCCVEGCSA-N	321.381	0.306	0	40	DCAB	
O=C(c1cnn2c1OCCC2)N1CC[C@@H](Oc2cnccn2)C1	225795961	XVQUKAVZRGLRDO-LLVKDONJSA-N	315.333	0.749	0	40	DCAB	
Cn1cccc1C(=O)NCCn1c(O)nc2ncccc2c1=O	253537654	AQZQKPIZRZZNGD-UHFFFAOYSA-N	313.317	0.266	0	40	DCAB	
O=C(CCc1ccccc1)N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O	257204821	AWKSEWYQVQOIQT-JFIYKMOQSA-N	318.417	0.960	0	40	DCAB	
CC(C)C(=O)N1CCN(CCc2ccccc2)C[C@@H]1C(N)=O	257237310	HFXFUGOYBCFMPN-OAHLLOKOSA-N	303.406	0.883	0	40	DCAB	
Cn1ccc([C@H]2CCCN(C(=O)c3ccc(=O)n(C)n3)C2)n1	390830271	JWMQKGVGMBVRTB-NSHDSACASA-N	301.350	0.534	0	40	DCAB	
O=C(NCc1nc2ccccc2[nH]1)N[C@@H]1C=CS(=O)(=O)C1	575423398	PYIGHPJPNGNLJX-SECBINFHSA-N	306.347	0.673	0	40	DCAB	
Cn1c(=O)c2c(nc(Nc3ccccc3)n2CCO)n(C)c1=O	32603	AUFUHCQDJCYXTK-UHFFFAOYSA-N	315.333	0.170	0	40	DCAB	
CCOC(=O)C(C(=O)OCC)[C@]1(O)C(=O)Nc2ccccc21	2795960	OQKKDWWYJZMVRM-HNNXBMFYSA-N	307.302	0.569	0	40	DCAB	biogenic
COc1cc(OC)cc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)c1	4504499	TYAZVUGRKXIKQC-NSHDSACASA-N	313.375	0.963	0	40	DCAB	
O=C(NCCO)[C@H](C(=O)c1ccc(F)cc1)n1ccccc1=O	4700286	GTQLXGXKAXUIAG-AWEZNQCLSA-N	318.304	0.520	0	40	DCAB	
COc1ccc(N2C(=O)CS[C@H]3CS(=O)(=O)C[C@H]32)cc1	5010681	HQLDWLJJXXBRRN-NEPJUHHUSA-N	313.400	0.941	0	40	DCAB	
C[C@@H]1C[C@H]1C(=O)OCC(=O)N1CCN(c2ncccn2)CC1	8099969	WPALNQXJVWKFGV-VXGBXAGGSA-N	304.350	0.324	0	40	DCAB	
O=C1NCCOc2ccc(S(=O)(=O)NCc3ccco3)cc21	12291656	YOZVVOVUSGPXLI-UHFFFAOYSA-N	322.342	0.880	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(N)=O)cc1C(=O)O	13269893	CYWVRLFETFDZDJ-NSHDSACASA-N	312.347	0.332	0	40	DCAB	
COc1ccc(C(=S)N2CCN(CCO)CC2)cc1OC	13547785	WPUXOLDQYHROIF-UHFFFAOYSA-N	310.419	0.989	0	40	DCAB	
Cn1c(SCCN2CCOCC2)nnc1-c1cnccn1	26417289	YJAKODZFMXYFAE-UHFFFAOYSA-N	306.395	0.696	0	40	DCAB	
O=C(c1ccoc1)N1CCN(S(=O)(=O)c2cccnc2)CC1	33090562	RCBMCDBRECXLIG-UHFFFAOYSA-N	321.358	0.821	0	40	DCAB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)N(C)C	33695041	MTQNZYGHMVRHNX-UHFFFAOYSA-N	324.377	0.968	0	40	DCAB	
CN(C)Cc1c(C(=O)c2ccc(F)cc2)c(=O)n(C)c(=O)n1C	36357728	PLVTYNABYCVCDX-UHFFFAOYSA-N	319.336	0.516	0	40	DCAB	
Cc1cccc(N2CCN([C@H]3CS(=O)(=O)C[C@@H]3O)CC2)c1	37489144	JXSSBYGSLHGAOA-GJZGRUSLSA-N	310.419	0.275	0	40	DCAB	
COc1ccc(COC[C@H](O)CN2C(=O)CN(C)C2=O)cc1	40465543	XHERWGKMMWPUJA-GFCCVEGCSA-N	308.334	0.467	0	40	DCAB	
O=C(NC[C@]1(N2CCOCC2)CCSC1)N1CCOCC1	42309937	VYPPSIZCWUCOMN-CQSZACIVSA-N	315.439	0.236	0	40	DCAB	
CC[C@H](CNC(=O)[C@H]1CCCN1S(C)(=O)=O)N1CCCC1	42498740	KLGZDRAHYTZPDB-CHWSQXEVSA-N	317.455	0.401	0	40	DCAB	
Cc1cc(C)n(-c2ccc(NC(=O)CCNC(N)=O)cn2)n1	44954235	KJEYNVVHSQQERB-UHFFFAOYSA-N	302.338	0.881	0	40	DCAB	
C[C@]1(c2cccc(C(F)(F)F)c2)NC(=O)N(CC(N)=O)C1=O	47357882	HCWGPLLWSZCGGX-GFCCVEGCSA-N	315.251	0.958	0	40	DCAB	
CCN(CCCNC(=O)c1ccccc1O)S(C)(=O)=O	48746670	FEFIPOQPQYTNLU-UHFFFAOYSA-N	300.380	0.794	0	40	DCAB	
O=C(OCc1ccccc1)N1CCc2[nH]c(=O)[nH]c(=O)c2CC1	49582214	AWRLIPKSEFZOCO-UHFFFAOYSA-N	315.329	0.801	0	40	DCAB	
Cc1cc(C)c(CCNC(=O)CN2CCNC(=O)C2)c(C)c1	51380012	IZEOXVHDIZMVIF-UHFFFAOYSA-N	303.406	0.702	0	40	DCAB	
CS(=O)(=O)c1cc(S(N)(=O)=O)ccc1N1CCCCC1	65562193	KJNHCNVUEHSXGX-UHFFFAOYSA-N	318.420	0.728	0	40	DCAB	
O=C(CCN1CCO[C@H](Cn2cncn2)C1)N1CCCCC1	69969878	GBTSRJZWTCXTFL-AWEZNQCLSA-N	307.398	0.382	0	40	DCAB	
CCOC[C@@H](O)CN1CCN(C(=O)c2cccnc2OC)CC1	71881962	UHXTXGOGJTWSJX-ZDUSSCGKSA-N	323.393	0.245	0	40	DCAB	
COc1ccc(C(N)=O)cc1NCC(=O)NCC(F)(F)F	71904272	PORWKYGCHYWIKV-UHFFFAOYSA-N	305.256	0.885	0	40	DCAB	
CC[C@H](O)CN1CCN(C(=O)c2cn3cccnc3n2)CC1	72268900	AEGTWHBBNKWJPP-LBPRGKRZSA-N	303.366	0.258	0	40	DCAB	
O=S(=O)(N1CCOCC1)N1CCC(c2ccccn2)CC1	72363996	MGBPUXCESQQXQX-UHFFFAOYSA-N	311.407	0.838	0	40	DCAB	
COC[C@@H](O)CN(C)C(=O)CNC(=O)OCc1ccccc1	75092813	JOHWLGLMTQCAGY-ZDUSSCGKSA-N	310.350	0.379	0	40	DCAB	
CN(C)C(=O)N1CCC(C(=O)NC2(C(=O)O)CCCC2)CC1	75572415	WJUJQMNNLMXXOC-UHFFFAOYSA-N	311.382	0.894	0	40	DCAB	
Cc1nnc2ccc(C(=O)N3CCN(CC(C)(C)O)CC3)cn12	75606578	UAZZOOZLXZOXNZ-UHFFFAOYSA-N	317.393	0.566	0	40	DCAB	
O=C1NC[C@H](C(=O)NCc2cccnc2N2CCCCC2)N1	89773259	LWVLHKKMEMYJFB-GFCCVEGCSA-N	303.366	0.370	0	40	DCAB	
O=C(CCCN1C(=O)c2cccnc2C1=O)Nc1nc[nH]n1	95472134	ANHKEHGJAFIONW-UHFFFAOYSA-N	300.278	0.215	0	40	DCAB	
Cc1nnc(N2CCC[C@]3(CN(C(=O)NC4CC4)CCO3)C2)o1	96226662	BTNIACYJRRDWGW-HNNXBMFYSA-N	321.381	0.921	0	40	DCAB	
COc1ccc(C(=O)NN2C(=O)[C@H]3[C@@H]4C=C[C@H](O4)[C@@H]3C2=O)cc1	101698488	NVTXREHUIIOIME-CYDGBPFRSA-N	314.297	0.278	0	40	DCAB	
Cn1ccs/c1=N/C(=O)CN1C(=O)c2ccccc2C1=O	103038674	MZDMMGHODADPAE-CCEZHUSRSA-N	301.327	0.810	0	40	DCAB	
COC[C@H](C)NC(=O)CCc1ccc(S(N)(=O)=O)cc1	105716227	DBCICTAFNFDTIF-JTQLQIEISA-N	300.380	0.418	0	40	DCAB	
C[C@H](C(=O)N1CCCC1)N1CCC[C@H]([C@]2(C)NC(=O)NC2=O)C1	107059360	MYCIDNYXIIZUGM-WQGACYEGSA-N	322.409	0.307	0	40	DCAB	
Cc1noc(C)c1CCC(=O)N1CCN(C)C[C@@H](C(N)=O)C1	257255641	KIHWWXSRTFTGBX-GFCCVEGCSA-N	308.382	0.100	0	40	DCAB	
O=C(c1ccc2[nH]nnc2c1)N1CC[C@H](O)[C@]2(CCCO2)C1	257327609	XCAVJPZGJRXMSC-ZFWWWQNUSA-N	302.334	0.714	0	40	DCAB	
CN1CCN(C(=O)CCc2cc(Cl)no2)C[C@@H](C(N)=O)C1	257342399	ZOJZSDWVFOQRNJ-VIFPVBQESA-N	314.773	0.136	0	40	DCAB	
C[C@@H]1NC(=O)CC[C@@H]1NC(=O)c1ccc(Cn2ccnn2)cc1	529276092	PMLSUZYDUKGRID-FZMZJTMJSA-N	313.361	0.723	0	40	DCAB	
Cc1nc2n(n1)CCN(CC(=O)Nc1nc3c(s1)CCC3)C2	533023541	MONLAZIQTIHGLX-UHFFFAOYSA-N	318.406	0.986	0	40	DCAB	
OCc1nnn2c1CN(Cc1cccc(-n3cccn3)c1)CC2	564731857	OASHKPLVNJDCCU-UHFFFAOYSA-N	310.361	0.972	0	40	DCAB	
O=C(O)[C@H]1Cn2c(O)nnc2CN1CC1Cc2ccccc2C1	571396665	JWCWIGOZKMNFGF-CYBMUJFWSA-N	314.345	0.668	0	40	DCAB	
CC(=O)Nc1ncc(S(=O)(=O)N2C[C@H]3C[C@H]2CS3)s1	575616941	SZFTZQPEEUEZJT-JGVFFNPUSA-N	319.433	0.980	0	40	DCAB	
O=C1NC[C@H](O)CC12CN(c1ccc(C(F)(F)F)nn1)C2	1548523500	PELYETDFWLRXJX-SSDOTTSWSA-N	302.256	0.183	0	40	DCAB	
Cc1nnc2ccc(N3CC(N(C)S(=O)(=O)C4CC4)C3)nn12	1565520708	IBVDTPFBDMKJEJ-UHFFFAOYSA-N	322.394	0.045	0	40	DCAB	
Cc1nc2c(c(N3CCO[C@H](C(=O)NC4CC4)C3)n1)CCC2	1888844627	REACQVBAYXJPQR-AWEZNQCLSA-N	302.378	0.758	0	40	DCAB	
COc1cc(NC(=O)CSc2nncn2N)cc(OC)c1	415209	MUCHEAQVSYPPRA-UHFFFAOYSA-N	309.351	0.740	0	40	DCAB	
COCCN(CC(N)=O)C(=O)Cc1coc2cc(OC)ccc12	78718673	YKIZPZODHLIFAU-UHFFFAOYSA-N	320.345	0.944	0	40	DCAB	
CN(C)C(=O)[C@H]1CCCN1C(=O)Cn1c(=O)[nH]c2ccccc21	79389823	AJIABRJDHALUKF-CYBMUJFWSA-N	316.361	0.409	0	40	DCAB	
CNC(=O)c1ccc(NC(=O)c2nccnc2C(=O)O)cc1	71287505	LKFVFGSGRKHMSJ-UHFFFAOYSA-N	300.274	0.787	0	40	DCAB	
CN(C)c1ccc(C(=O)N2CCC(N3CCNC3=O)CC2)cn1	55786551	LZJXXYFTHLCMKD-UHFFFAOYSA-N	317.393	0.777	0	40	DCAB	
C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1cnn(C)c1)C2=O	25305477	YEYQIEORMVALHO-BMIGLBTASA-N	319.365	0.859	0	40	DCAB	
C[C@H](C(=O)N[C@H]1CCS(=O)(=O)C1)N(C)Cc1ccccc1	35283972	MFQTWQUICLCFHM-OCCSQVGLSA-N	310.419	0.810	0	40	DCAB	
CCc1cccc(N2C[C@H](C(=O)NC(C)(C)C(N)=O)CC2=O)c1	57050946	VCCQLPANFLBXBQ-GFCCVEGCSA-N	317.389	0.982	0	40	DCAB	
C[C@H](C(N)=O)N(C)CCCOc1cccc(S(C)(=O)=O)c1	57910244	KWOXQSWILDNSIA-LLVKDONJSA-N	314.407	0.665	0	40	DCAB	
Cc1ccc(CNC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)cn1	44954905	HCOHGVLIGIORKD-ZDUSSCGKSA-N	311.407	0.678	0	40	DCAB	
CC[C@H](C)NC(=O)c1cccc(CNC(=O)Cn2cnnn2)c1	48366095	XHKSDJQJCJIRPP-NSHDSACASA-N	316.365	0.518	0	40	DCAB	
O=C(CCN1C(=O)c2ccccc2C1=O)NC1=NCCS1	2648942	YUHCNTAYJYZXBF-UHFFFAOYSA-N	303.343	0.892	0	40	DCAB	
O=C1COc2ccc(C(=O)NCCCN3CCOCC3)cc2N1	60781107	CKYXEOQQBFGALW-UHFFFAOYSA-N	319.361	0.470	0	40	DCAB	
CCNC(=O)NC(=O)CSc1nnc2nc(C)cc(C)n12	6326131	GQUUQYWFTXPPPA-UHFFFAOYSA-N	308.367	0.679	0	40	DCAB	
CCN1CCN(c2nc3ccc(C)cn3c(=O)c2C=O)CC1	16806122	JOVRLEZXHGPIRV-UHFFFAOYSA-N	300.362	0.957	0	40	DCAB	
C[C@@H]1Oc2c(cccc2C(=O)NCCN2CCOCC2)NC1=O	74733458	YZPIKAMIBOYIOC-NSHDSACASA-N	319.361	0.468	0	40	DCAB	
O=C(CN1CCC[C@H](Cn2cncn2)C1)NCc1ccco1	69662625	INCNQYQMYGVCRA-ZDUSSCGKSA-N	303.366	0.900	0	40	DCAB	
CC(C)=CC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCCCC1	69841273	KPZQPNVESYWXJW-CHWSQXEVSA-N	300.424	0.720	0	40	DCAB	
C[C@@H]1CN(C)CCN1C(=O)c1csc(S(N)(=O)=O)c1	89938414	PQYLAJGDVCRIRM-MRVPVSSYSA-N	303.409	0.172	0	40	DCAB	
NC(=O)[C@@H]1CCC[C@@H]1NS(=O)(=O)Cc1ccccc1F	76061970	JANBJSIEAJJEOD-PWSUYJOCSA-N	300.355	0.899	0	40	DCAB	
Cc1nn(C)cc1CCC(=O)N1C[C@@H]2COC[C@]2(C(=O)O)C1	1549223192	NZVXBQNGPOGKKC-IUODEOHRSA-N	307.350	0.221	0	40	DCAB	
CCOC(=O)[C@@H](N)CSCC(=O)NCCc1ccccc1	20366742	IQNXRHNXPZWTQR-ZDUSSCGKSA-N	310.419	0.969	0	40	DCAB	
COc1cnc(C(=O)N2C[C@H](C)[C@@H](N3CCOCC3)C2)nc1	551196909	CTQFMFHABZLGRM-AAEUAGOBSA-N	306.366	0.278	0	40	DCAB	
Cn1cc(C(=O)N[C@H]2Cc3cnccc3NC2=O)c(C2CC2)n1	1548793326	HEWUWFPWOMTNOO-ZDUSSCGKSA-N	311.345	0.986	0	40	DCAB	
CN1CCC[C@H]1c1cncc(C(=O)N2CCC(C(N)=O)CC2)n1	72387148	DSGVWBQUKAYIIZ-AWEZNQCLSA-N	317.393	0.581	0	40	DCAB	
O=C1[C@@H]2Cc3ccccc3CN2C(=O)N1CCN1CCOCC1	31841773	LSGZWIRCSAOQCO-HNNXBMFYSA-N	315.373	0.708	0	40	DCAB	
O=C(O)CN1CCOC[C@]2(C[C@@H](CNc3ccccn3)CO2)C1	96078540	VPCCKQLHEIVFQD-BBRMVZONSA-N	321.377	0.686	0	40	DCAB	
O=C(c1cnccn1)N1C[C@H]2C(=O)N(c3cccnc3)CC[C@H]2C1	96082065	WULRZYFJWCXPRV-GXTWGEPZSA-N	323.356	0.997	0	40	DCAB	
Cc1nc(CN2C(=O)C[C@@H]3[C@@H]2CCN3S(C)(=O)=O)cs1	96055662	SVLZQUPKYDFFHH-WDEREUQCSA-N	315.420	0.586	0	40	DCAB	
O=C([C@H]1CCCO1)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1	96246226	OVXJHFCFCFJKFV-BFHYXJOUSA-N	302.378	0.940	0	40	DCAB	
COc1ccc(CC(=O)NC[C@@H]2Cn3nncc3CO2)cc1	96199131	KKYWCCJJAVVIIF-CQSZACIVSA-N	302.334	0.544	0	40	DCAB	
CC(C)NC(=O)c1ncn2c1CNS(=O)(=O)c1ccccc1-2	96147321	UQJMKMCAPLRAHH-UHFFFAOYSA-N	320.374	0.802	0	40	DCAB	
Cc1nccc([C@@H]2CN(S(=O)(=O)c3cn[nH]c3)CCO2)n1	257295281	QXRMPUAOHXBEBU-LBPRGKRZSA-N	309.351	0.270	0	40	DCAB	
COc1ccc(-n2nc(C(=O)O)c(N3CCN(C)CC3)n2)cc1	256046465	GBNMAULUNVMYHK-UHFFFAOYSA-N	317.349	0.726	0	40	DCAB	
Cn1cnc(S(=O)(=O)N[C@H]2CCCN(c3ccccn3)C2)c1	257310865	UGYRWNCZDZNBAA-LBPRGKRZSA-N	321.406	0.762	0	40	DCAB	
Cc1cc(CCC(=O)N(C)C)nc([C@H]2CCCN(CCO)C2)n1	257204612	AVNDMHAIXVOINC-AWEZNQCLSA-N	320.437	0.978	0	40	DCAB	
O=C(O)[C@H]1COCCN1C(=O)Cc1ccc2c(c1)CCCO2	580431642	VLYKRAXPWRXRLD-CYBMUJFWSA-N	305.330	0.866	0	40	DCAB	
C[C@@H]1CN(C(=O)[C@@H]2CS[C@@]3(C)CSCC(=O)N23)CCO1	71815238	HNXNBDBLAQGOBB-NRUUGDAUSA-N	316.448	0.641	0	40	DCAB	
CN(C1CCN(c2ncnc3cnccc23)CC1)S(C)(=O)=O	1166921667	WFVRBKUBRFEFEW-UHFFFAOYSA-N	321.406	0.885	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(N2CCOC2=O)cc1	40523550	TYWJGJLTPLDOMY-LLVKDONJSA-N	324.358	0.560	0	40	DCAB	
CN1C[C@@H](C(=O)N2CC(O)C2)[C@@H]2COc3ccc(F)cc3[C@@H]21	1772595478	AHAZLDDTJQLYCH-IPYPFGDCSA-N	306.337	0.640	0	40	DCAB	
O=C(Cn1cccn1)N1CCO[C@H](C(=O)N2CCCCC2)C1	19747337	QXCNYRNZJRLSJJ-ZDUSSCGKSA-N	306.366	0.123	0	40	DCAB	
CC1=CCN(S(=O)(=O)c2cccc(S(N)(=O)=O)c2)CC1	160032681	IRBVQGSMZZEDQH-UHFFFAOYSA-N	316.404	0.675	0	40	DCAB	
Cc1cc(CN2CCO[C@@H](C(=O)N3CCSCC3)C2)no1	1888900813	JMKOFWWUJODIBG-CYBMUJFWSA-N	311.407	0.759	0	40	DCAB	
O=C(NCC(=O)N1CC[C@@H](c2ncon2)C1)c1ccccc1	238845321	IEEQAOPVOBVGNV-GFCCVEGCSA-N	300.318	0.816	0	40	DCAB	
Cc1cnccc1C(=O)N1CC[C@]2(COCC(=O)N(C)C2)C1	2037984974	UCNRTQNIKPOHQT-MRXNPFEDSA-N	303.362	0.711	0	40	DCAB	
COCCN1CCC2(C1)CN(C(=O)Cc1ccc(F)cn1)C2	1072860822	IWIRWKIWXHIIKE-UHFFFAOYSA-N	307.369	0.944	0	40	DCAB	
CN1[C@H](C(=O)NCC2CC2)C[C@H]2CN(C(=O)c3cc[nH]c3)C[C@H]21	1565550265	WVPLHZKGOFWNDO-SOUVJXGZSA-N	316.405	0.686	0	40	DCAB	
CCN1CCN(CC(=O)Nc2cccc(OC)c2)C(=O)C1=O	4326310	RCSMSNIRNIPOQO-UHFFFAOYSA-N	305.334	0.324	0	40	DCAB	
CCOc1ccc(NCC(=O)OC)cc1S(=O)(=O)N(C)C	40497215	QZWSTBQITDPZPA-UHFFFAOYSA-N	316.379	0.921	0	40	DCAB	
C[C@H]1C[C@H]1C(=O)NCC(=O)NCC(=O)NCc1ccccc1	31423570	NLGZLLYDURMZMI-WCQYABFASA-N	303.362	0.191	0	40	DCAB	
Cc1ccc(CN2CCCN(C(=O)Cn3cnnn3)CC2)cc1	40512942	GPGKSHHDIZKROL-UHFFFAOYSA-N	314.393	0.716	0	40	DCAB	
Cc1nn(-c2ccccc2)nc1C(=O)N[C@@H]1CCCCNC1=O	40521264	JRCGOFDADXLEAX-CYBMUJFWSA-N	313.361	0.974	0	40	DCAB	
COCCCNC(=O)C[C@@H]1NC(=O)c2ccccc2N=C1O	32123763	JQUNYMDCZQTAIL-LBPRGKRZSA-N	305.334	0.929	0	40	DCAB	biogenic
CNC(=O)[C@H]1CN(Cc2nnnn2C2CC2)c2ccccc2O1	52799490	FBXSUBASDKOMAQ-CYBMUJFWSA-N	314.349	0.522	0	40	DCAB	
CCn1nc(-c2ccc(OC)cc2)nc2c(=O)n(C)c(=O)nc1-2	488333	OYEOXFZRVNDRKZ-UHFFFAOYSA-N	313.317	0.532	0	40	DCAB	biogenic
C[C@@H]1CN(C(C)(C)CNc2ccc3nnnn3n2)C[C@@H](C)O1	22385884	WOVQAQSJUWZTSD-GHMZBOCLSA-N	305.386	0.819	0	40	DCAB	
C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N(CCO)CC(=O)N21	490559	XAMJMOMNYYXGTP-HZMBPMFUSA-N	313.357	0.817	0	40	DCAB	biogenic
COC(=O)[C@H]1CCCN1C(=O)[C@H]1CSC(C)(C)N1C=O	1761408	NEFIMXLPXAXKDO-NXEZZACHSA-N	300.380	0.460	0	40	DCAB	
O=C(NCCCO)C(=O)Nc1ccc(Br)cc1	3060097	VBCMAGMDRFHMON-UHFFFAOYSA-N	301.140	0.886	0	40	DCAB	
COc1nc2cc(C)c(C)cc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4830582	ZJSVSEMLJNMOBM-DGAVXFQQSA-N	308.334	0.273	0	40	DCAB	
COC(=O)CCNC(=O)CCCN1C(=O)c2ccccc2C1=O	6997412	AVYSCSDSYLSKQA-UHFFFAOYSA-N	318.329	0.742	0	40	DCAB	
O=C(Cc1csc(NC(=O)[C@@H]2CCC(=O)N2)n1)NC1CC1	13574947	SRGVVZKFVBXCAV-VIFPVBQESA-N	308.363	0.181	0	40	DCAB	
O=C(NCCc1ccc(F)cc1)C1CN(C(=O)c2cc[nH]n2)C1	19747434	OCOSHZQHFUFUGA-UHFFFAOYSA-N	316.336	0.980	0	40	DCAB	
CCOC(=O)[C@H]1CCc2sc3ncn(CC(N)=O)c(=O)c3c21	19797240	YYTYQKMYOUEXFH-ZETCQYMHSA-N	321.358	0.536	0	40	DCAB	
O=C(CN1CCN(CC(=O)NC2CC2)CC1)Nc1ccccc1	22935542	MAOUZISATSUMGW-UHFFFAOYSA-N	316.405	0.521	0	40	DCAB	
O=C(N[C@@H](Cc1ccccc1)C(=O)O)[C@@H]1CCS(=O)(=O)C1	37430649	UUPVGQZOBSKDHA-NEPJUHHUSA-N	311.359	0.233	0	40	DCAB	
O=C(NCc1nnc2n1CCC2)c1cc(=O)[nH]c2ccccc12	40037538	WSDVNLGJINTNFO-UHFFFAOYSA-N	309.329	0.996	0	40	DCAB	
CC(=O)Nc1cccc(OCc2noc(C(=O)NCCO)n2)c1	40284748	KFCBQYDWUXLRNV-UHFFFAOYSA-N	320.305	0.329	0	40	DCAB	
NC(=O)C1CCN(C(=O)NCCc2cn3ccccc3n2)CC1	40487802	RWWNLNSOEMEGQM-UHFFFAOYSA-N	315.377	0.784	0	40	DCAB	
CCN(CC)C(=O)CNC(=O)CCn1c(=O)oc2ccccc21	48355453	ULRQCAZPDNEPFC-UHFFFAOYSA-N	319.361	0.969	0	40	DCAB	
O=C(CCNC(=O)c1ccc(Cl)cc1)N[C@@H]1CCCNC1=O	58218909	XZQLNPFPFUGGGI-GFCCVEGCSA-N	323.780	0.855	0	40	DCAB	
O=C(NCCNc1cnccn1)c1n[nH]c(=O)c2ccccc12	58323226	AWBCJFPYHBYJTD-UHFFFAOYSA-N	310.317	0.555	0	40	DCAB	
CNC(=O)[C@@H](C)Sc1nnnn1-c1cc(OC)ccc1OC	58342586	NVNAVTMZRGVVKZ-MRVPVSSYSA-N	323.378	0.906	0	40	DCAB	
O=C1NC2(Cc3ccccc3C2)C(=O)N1Cc1nnnn1C1CC1	65577212	WQJXHJNPPIRBQR-UHFFFAOYSA-N	324.344	0.597	0	40	DCAB	
O=C(CSc1nnnn1C1CC1)N[C@@H]1CCN(C2CC2)C1	65588742	OQIWEECSMCRBHV-SECBINFHSA-N	308.411	0.453	0	40	DCAB	
CCNC(=O)COc1ccc(CNC[C@H]2CN(C)CCO2)cc1	65624358	VNULVCNQJWVMBE-INIZCTEOSA-N	321.421	0.622	0	40	DCAB	
C[C@@H](O)CN1CCN(Cc2cccc(C(=O)N(C)C)c2)CC1	69630448	SWKCUXWNVSHHAD-CQSZACIVSA-N	305.422	0.887	0	40	DCAB	
COc1ccc(COCC(=O)N2CCN(C[C@@H](C)O)CC2)cc1	71871309	ZDTWEALURGQTMO-CQSZACIVSA-N	322.405	0.737	0	40	DCAB	
CNS(=O)(=O)CCCN1CCC[C@@H](c2ccnn2C)C1	72277635	IDIPGAXCXBJEGY-GFCCVEGCSA-N	300.428	0.539	0	40	DCAB	
Cc1cc([C@@H]2CCCN(C[C@H](O)CN3CCCC3=O)C2)n[nH]1	84111109	HNNWLJWUGUWMPC-KGLIPLIRSA-N	306.410	0.881	0	40	DCAB	
CC1CCN(C[C@H](O)Cn2ccnc2S(C)(=O)=O)CC1	95438708	GGIPAVBMHNUGNV-LBPRGKRZSA-N	301.412	0.379	0	40	DCAB	
CN1CCN(C(=O)c2cccc(OCc3nnnn3C)c2)CC1	96101345	RFULDGUMHFCNGT-UHFFFAOYSA-N	316.365	0.177	0	40	DCAB	
Cc1nccn1-c1cncc(N2CCS(=O)(=O)[C@H](C)C2)n1	97142340	TWLHCCUXDNNZDY-SNVBAGLBSA-N	307.379	0.594	0	40	DCAB	
CCOC(=O)C1=NN[C@@H]2C(=O)N(c3ccccc3CC)C(=O)[C@H]12	100998011	LEYBITBXYNKQLF-RYUDHWBXSA-N	315.329	0.629	0	40	DCAB	
O=C1C[C@H](N(C(=O)c2ccc3c(c2)OCO3)C2CC2)C(=O)N1	103278832	IYGWXQJZDQKDJD-JTQLQIEISA-N	302.286	0.435	0	40	DCAB	
CSCC[C@@H](NC(C)=O)C(=O)N1CC(Oc2cccnc2)C1	238865327	LQJBMCFKIWGRSW-CQSZACIVSA-N	323.418	0.929	0	40	DCAB	
CN(C)Cc1ccc(C(=O)N2C[C@@H]3OCC(=O)N(C)[C@H]3C2)cc1	257246243	ITFZWLQIICBNRC-GJZGRUSLSA-N	317.389	0.430	0	40	DCAB	
O=C(O)Cc1ccc(O[C@@H]2CN(Cc3cc[nH]n3)C[C@H]2O)cc1	257270730	MVLJALVLVCHINY-HUUCEWRRSA-N	317.345	0.661	0	40	DCAB	
CC(=O)NCC(=O)N1CCN(C(C)=O)[C@H](c2ccccc2)C1	257287064	POIKENZHQRAGAD-HNNXBMFYSA-N	303.362	0.555	0	40	DCAB	
COc1cccc(CN2CCN(C(C)=O)[C@H](C(=O)N(C)C)C2)c1	257320741	VYJVGUZIZCNTBP-INIZCTEOSA-N	319.405	0.816	0	40	DCAB	
CNC(=O)[C@@]1(C)CN(C(=O)c2cn3c(C)cccc3n2)CCO1	257329883	XLXDSNRVJQBZKS-MRXNPFEDSA-N	316.361	0.620	0	40	DCAB	
COCCN1C[C@]2(COCCN(Cc3ccncc3)C2)CC1=O	1614938701	COHVCNBTHAAJKW-KRWDZBQOSA-N	319.405	0.779	0	40	DCAB	
O=C1NCCC[C@H]1N1CC(Cn2cc(Br)cn2)C1	1889057373	XCQFHDHPJCCNEY-LLVKDONJSA-N	313.199	0.856	0	40	DCAB	
C[C@H]1O[C@@H](Nc2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@@H](O)[C@H]1O	4092566	HWRAWYGCOWASEC-FXFBJLSPSA-N	323.267	0.825	0	40	DCAB	
COc1ccc(CNC(=O)COC(=O)C2=NNC(=O)CC2)cc1	4349401	WZJBTXHRNUMWKX-UHFFFAOYSA-N	319.317	0.121	0	40	DCAB	
O=C(CSc1nnnn1-c1ccccc1Cl)NCCO	5016369	IYQWQHMUAMUYGS-UHFFFAOYSA-N	313.770	0.516	0	40	DCAB	
CCNC(=O)[C@@H](C)NS(=O)(=O)c1cc(OC)ccc1OC	8130765	GBCWZHNKNNVIGB-SECBINFHSA-N	316.379	0.507	0	40	DCAB	
CC(C)N(C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(C)C	8710084	STQCUOLYNLYDAU-UHFFFAOYSA-N	321.381	0.079	0	40	DCAB	
Cc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)C(=O)NC(C)C)n1	9037253	ZMYPSDXZRILTDA-UHFFFAOYSA-N	318.337	0.036	0	40	DCAB	
CN(CCO)S(=O)(=O)c1ccc2c(c1)NC(=O)C(C)(C)O2	12187645	HYTLGVPBISBMTO-UHFFFAOYSA-N	314.363	0.409	0	40	DCAB	
O=C(Nc1ccc(SCC(=O)N2CCOCC2)nn1)C1CC1	13701950	UWLNXWIMJSCTBC-UHFFFAOYSA-N	322.390	0.776	0	40	DCAB	
Cn1c(SCC(=O)Nc2nc[nH]n2)nnc1-c1ccncc1	19850494	KDCZZUWNOIRIDN-UHFFFAOYSA-N	316.350	0.726	0	40	DCAB	
COc1ccccc1OCC(=O)NCCCN1CCOCC1	19877525	GTFMTQYSECRTDR-UHFFFAOYSA-N	308.378	0.913	0	40	DCAB	
O=C(Cn1ccc(=O)[nH]c1=O)Nc1cccc(Br)c1	25052953	GEDVTGWMOHUCAV-UHFFFAOYSA-N	324.134	0.938	0	40	DCAB	
COc1cc(OC)cc([C@@H](NCCC(N)=O)c2nccn2C)c1	28692531	FKUMPVJNYNIZPD-OAHLLOKOSA-N	318.377	0.992	0	40	DCAB	
CC(C)NC(=O)CNC(=O)C(=O)Nc1ccc2cc[nH]c2c1	32074878	XISMUUZMVIRFGN-UHFFFAOYSA-N	302.334	0.747	0	40	DCAB	
CCCN1CCN(C(=O)Cc2ccc(-n3cnnn3)cc2)CC1	32501777	SGWBPKGLEFQXLD-UHFFFAOYSA-N	314.393	0.759	0	40	DCAB	
CN(CCCOc1ccccc1)Cc1cc(=O)n(C)c(=O)n1C	32913825	NXXJGEBMKZSFFA-UHFFFAOYSA-N	317.389	0.985	0	40	DCAB	
CNC(=O)[C@H]1CCCCN1C(=O)c1cnc2n(c1=O)CCS2	33212302	OTBRHIQANIPREB-SNVBAGLBSA-N	322.390	0.090	0	40	DCAB	
CN1CC[C@H](C(=O)NCc2nncn2-c2ccccc2)CC1=O	42496738	QASWLJPHJLSTIX-LBPRGKRZSA-N	313.361	0.752	0	40	DCAB	
CN(CC(N)=O)CC(=O)NC1CCN(Cc2ccccc2)CC1	46066335	BJKVYIPIYUZCJW-UHFFFAOYSA-N	318.421	0.184	0	40	DCAB	
C[C@@H]1CCCC[C@@H]1OCCNC(=O)Cn1ccc(=O)[nH]c1=O	47005013	NJAXQXMOVRPDRB-NEPJUHHUSA-N	309.366	0.248	0	40	DCAB	
CS(=O)(=O)CCCNc1ccc2nnc(C(F)(F)F)n2n1	49980028	NHBSPVWBOMLELS-UHFFFAOYSA-N	323.300	0.990	0	40	DCAB	
Cc1cc(C)n(CC(=O)N2CCC(N3CCNC3=O)CC2)n1	55786274	MIEAODCDHILNPK-UHFFFAOYSA-N	305.382	0.516	0	40	DCAB	
O=C(NCCN1CCOCC1)c1ccccc1N1CCOCC1	64334988	HKOIVYFKXZTJED-UHFFFAOYSA-N	319.405	0.585	0	40	DCAB	
CCCN(CC(=O)OCC)Cc1nc2c(cnn2C)c(=O)[nH]1	65415519	NTVUIBXIXVLVQX-UHFFFAOYSA-N	307.354	0.432	0	40	DCAB	
COCCCNC(=O)CN(C)C(=O)c1ccc(NC2CC2)nc1	65605066	URJQRCNEHYYASG-UHFFFAOYSA-N	320.393	0.881	0	40	DCAB	
CC(C)(CNS(=O)(=O)c1ccccc1)NS(C)(=O)=O	68940803	SXEDDCVSQHWJSK-UHFFFAOYSA-N	306.409	0.293	0	40	DCAB	
Cc1cc(C)n(C[C@@H]2CN(CCCS(C)(=O)=O)CCO2)n1	69351332	NWVMGIPCLOSCOJ-AWEZNQCLSA-N	315.439	0.635	0	40	DCAB	
CNS(=O)(=O)c1ccc(CCC(=O)N[C@@H](C)COC)cc1	69534557	FVVPOJSUCPPBFS-NSHDSACASA-N	314.407	0.678	0	40	DCAB	
O=C(CSc1nc(=O)ccn1C1CC1)NC[C@@H]1CCCO1	69657270	ZACCTBNFUKRPJU-NSHDSACASA-N	309.391	0.966	0	40	DCAB	
CCN1CCC[C@H]1[C@@H]1CCCN1C(=O)CS(=O)(=O)CC	69843673	IRUZDODHHQGWPC-STQMWFEESA-N	302.440	0.896	0	40	DCAB	
O=C1CCCCCN1CC(=O)N1CCC[C@H](n2cncn2)C1	72272253	CNIAXIZZULKDQE-ZDUSSCGKSA-N	305.382	0.844	0	40	DCAB	
Cc1cc(C(=O)N2CC[C@@H](c3cc(=O)[nH]c(N(C)C)n3)C2)on1	72395225	QTNZLQBSONMZDK-SNVBAGLBSA-N	317.349	0.762	0	40	DCAB	
CC(=O)N1CCN(Cc2nccs2)C[C@@]2(CC(=O)N(C)C2)C1	96036037	PVYVDCVVRWSWRT-HNNXBMFYSA-N	322.434	0.656	0	40	DCAB	
O=C(NC1CCC1)[C@@H]1CN(c2ncccn2)C[C@H]2OCC[C@H]21	96038880	WAOWSIAMRFTKMD-BFHYXJOUSA-N	302.378	0.987	0	40	DCAB	
COCC(=O)N1C[C@@H](C(=O)Nc2cccnc2)C[C@H]2OCC[C@H]21	96057752	HZPOIOVHGKMDBL-IACUBPJLSA-N	319.361	0.673	0	40	DCAB	
CNC(=O)CN1CC[C@@]12CCN(C(=O)Cc1ccccc1)C2	96076015	KYBFGQWXVJATRZ-QGZVFWFLSA-N	301.390	0.652	0	40	DCAB	
CN(C)S(=O)(=O)N1CC[C@]2(C[C@@H](OCC3CC3)CO2)C1	96107718	YOIANQNDCMMSOJ-OLZOCXBDSA-N	304.412	0.453	0	40	DCAB	
C[C@@]1(O)CCN(C(=O)c2cccc(N3CCOCC3)c2)C[C@@H]1O	96138146	CGCWAGDVDXPICC-DOTOQJQBSA-N	320.389	0.481	0	40	DCAB	
C[C@H](NS(=O)(=O)c1ccc2c(c1)OC(F)(F)O2)C(=O)O	96528503	MXTBBLXCOAHNQO-YFKPBYRVSA-N	309.246	0.760	0	40	DCAB	
CC(C)OC(=O)[C@@H]1CC(c2cnc(N3CCOCC3)nc2)=NO1	226081301	GWOPXYZYJNTKMM-ZDUSSCGKSA-N	320.349	0.758	0	40	DCAB	
CN(C)C(=O)c1cccc(C2CCN([C@H]3COC[C@@H]3O)CC2)n1	257250500	JMTYXITYQJLFHZ-HOTGVXAUSA-N	319.405	0.723	0	40	DCAB	
COc1ccc(CN2CCN(C(C)=O)C[C@H](C(N)=O)C2)cc1	257279131	OFDFXMFEBQXHDF-CQSZACIVSA-N	305.378	0.461	0	40	DCAB	
NCC1(NC(=O)c2ccc(CS(N)(=O)=O)cc2)CCCC1	262587857	XDEGPZRLGPHVCA-UHFFFAOYSA-N	311.407	0.476	0	40	DCAB	
C[C@H](O)CNS(=O)(=O)CC1CN(C(=O)c2cccs2)C1	521398258	OEYNWXUZZAYVHP-VIFPVBQESA-N	318.420	0.120	0	40	DCAB	
Cc1c(C(=O)N2CCC[C@H](N3CCNC3=O)C2)nnn1C(C)C	550381318	FCGXKQOYFQGPTB-LBPRGKRZSA-N	320.397	0.797	0	40	DCAB	
CSCC(=O)N1CC2(CC[C@@H](CN3CCCC3=O)CO2)C1	575406177	VWVXBRCVNRQQGL-LBPRGKRZSA-N	312.435	0.979	0	40	DCAB	
CC1(C)C[C@]2(CCCN2C(=O)c2cccnn2)[C@H](CC(N)=O)O1	585288341	WAHWMRVYCMCSKT-BLLLJJGKSA-N	318.377	0.894	0	40	DCAB	
CS(=O)(=O)N1CC[C@@H]2CN(C(=O)CCc3ccc[nH]3)C[C@@H]21	1565546245	XFCXTGHDVKTYCN-YPMHNXCESA-N	311.407	0.440	0	40	DCAB	
CC(=O)NCCSC(=O)CCC(=O)SCCNC(C)=O	4416557	YLBYJYHDCZWLPQ-UHFFFAOYSA-N	320.436	0.558	0	40	DCAB	
COc1cccc([C@H]2NC(=O)NC3=C2C(=O)N(C)C3)c1OC	7778817	IZZBLZHFRABJBE-GFCCVEGCSA-N	303.318	0.784	0	40	DCAB	
C[C@H](Sc1nc(N)nc(N)n1)C(=O)NCCc1cccs1	9835356	QFDVFBAOOFERHQ-ZETCQYMHSA-N	324.435	0.937	0	40	DCAB	
COC(CNC(=O)c1c(O)nc2cc(C)ccn2c1=O)OC	10166621	IAIJWGJBEWXEDA-UHFFFAOYSA-N	307.306	0.057	0	40	DCAB	
O=C(CN1CCN(c2ccccc2O)CC1)N1CCOCC1	16481421	UVBKOYQCUGELMJ-UHFFFAOYSA-N	305.378	0.373	0	40	DCAB	
COC(=O)C1=C(N)C(=O)N(CCc2ccc(OC)c(OC)c2)C1	35587942	SHMSZXFZFGJMIP-UHFFFAOYSA-N	320.345	0.474	0	40	DCAB	
C[C@H](O)CNc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O	40477503	LDCDUMHTTHREOR-QMMMGPOBSA-N	307.393	0.286	0	40	DCAB	
Cc1nc(C)n(C[C@@H]2CCCN2Cc2nnnn2C2CC2)n1	69493141	BEVVFAQDYSFHQE-ZDUSSCGKSA-N	302.386	0.881	0	40	DCAB	
CCN1C[C@H](C(=O)Nc2ccc3c(c2)oc(=O)n3C)CC1=O	69570447	KCYNDOBDEXCWOS-SECBINFHSA-N	303.318	0.938	0	40	DCAB	
CN1CCO[C@H](CNCCC(=O)N2CCc3sccc3C2)C1	69589929	YHPOGGSTFYPFKJ-CQSZACIVSA-N	323.462	0.943	0	40	DCAB	
CN(Cc1ccsc1)C(=O)CN[C@@H]1CCc2ncnn2C1	69894522	ZHLJVQGVOBERDU-GFCCVEGCSA-N	305.407	0.903	0	40	DCAB	
COc1cc(CNC(=O)c2cnccn2)ccc1OCC(N)=O	71814860	TYRSMWXEJMMLFC-UHFFFAOYSA-N	316.317	0.279	0	40	DCAB	
CS(=O)(=O)CCN1C(=O)N[C@H](CCc2ccccc2)C1=O	71824998	JPOQFHXYCJUQJF-GFCCVEGCSA-N	310.375	0.584	0	40	DCAB	
C[C@H]1C[C@H](C)CN(S(=O)(=O)N2CCC(NC(N)=O)CC2)C1	72313112	KAAWWFOGJUJYCT-QWRGUYRKSA-N	318.443	0.342	0	40	DCAB	
CCNC(=O)C1CN(CC(=O)NC(=O)NCc2ccccc2)C1	75094653	KPYXUQBQNCCHDM-UHFFFAOYSA-N	318.377	0.080	0	40	DCAB	
Cc1nc([C@@H]2CCCN2CC(=O)N[C@@H]2CCCCNC2=O)no1	75573146	NQFYJYPQWYXNGK-NEPJUHHUSA-N	321.381	0.300	0	40	DCAB	
CCc1nc(CN(C)[C@H]2CCN(CCS(C)(=O)=O)C2)no1	78891447	QSZVHQLLOLTOCR-NSHDSACASA-N	316.427	0.183	0	40	DCAB	
O=C(Cc1ccc(C(F)(F)F)cc1)NCc1n[nH]c(=O)[nH]1	78995220	POOACEYQYCXKJH-UHFFFAOYSA-N	300.240	0.976	0	40	DCAB	
Cc1cc(=O)c(O)c(CN2CCN(C3CCOCC3)CC2)n1C	79490347	IBNSLJWVWJXNFV-UHFFFAOYSA-N	321.421	0.696	0	40	DCAB	
NS(=O)(=O)CC1CCN(Cc2nc(C3CC3)no2)CC1	95441997	KGGPEVPDCUOLTO-UHFFFAOYSA-N	300.384	0.448	0	40	DCAB	
COC[C@H](NC(=O)CCCNC(=O)c1ccccc1)C(=O)OC	95994590	JOJQFFCCHVTUOG-ZDUSSCGKSA-N	322.361	0.501	0	40	DCAB	
O=C([C@H]1CCCO1)N1Cc2nccn2C[C@H](Cn2cccn2)C1	96067073	BUXVIFALSHGFPX-UONOGXRCSA-N	315.377	0.917	0	40	DCAB	
CN(C)c1cc(NC[C@@H]2CC[C@]3(CNCCOC3)O2)ncn1	96160690	OBCPOJDJEPOULR-SWLSCSKDSA-N	307.398	0.492	0	40	DCAB	
CC(=O)N1C[C@@H]2CN(Cc3cnn(C)c3)CCC[C@]2(C(=O)O)C1	96185203	RHSKVNGUASIHGF-HOCLYGCPSA-N	320.393	0.565	0	40	DCAB	
CCc1nc2[nH]c(CSc3nnc(N)s3)cc(=O)n2n1	100071743	UTUQEGGDAFAQQV-UHFFFAOYSA-N	309.380	0.706	0	40	DCAB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N1C(=O)[C@@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O	100259221	NMZMQXTUEKXQKN-HXVKMORWSA-N	324.336	0.516	0	40	DCAB	
CC(=O)N1Cc2nccn2C[C@H](CNC(=O)c2ccnnc2)C1	101452329	LEXROINEDFWLHM-LBPRGKRZSA-N	314.349	0.081	0	40	DCAB	
COCCS(=O)(=O)NC1CCN(Cc2ccccn2)CC1	101572692	RDFRIZXRORDOSQ-UHFFFAOYSA-N	313.423	0.612	0	40	DCAB	
CC(C)CNc1ccc(S(=O)(=O)NCCO)cc1C(=O)O	217588701	ZNZXOEIBTOIROC-UHFFFAOYSA-N	316.379	0.723	0	40	DCAB	
COc1nccnc1O[C@@H]1CCN(C(=O)c2cnccn2)C1	225808029	QSZQZRMLZGDDCC-SNVBAGLBSA-N	301.306	0.569	0	40	DCAB	
C[C@@]1(C(N)=O)CN(C(=O)c2cccc3c2OCCO3)CCO1	257296404	RCRGZUDCKIDQDS-HNNXBMFYSA-N	306.318	0.174	0	40	DCAB	
CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)NC(C)C)cc1	408594836	PJYQTHNGAJUFAV-JTQLQIEISA-N	300.380	0.887	0	40	DCAB	
CCOC(=O)[C@@]1(F)CN(C(=O)[C@H]2CCCOC2)CC12COC2	521394387	YAYQRFWNHIUDPT-NHYWBVRUSA-N	315.341	0.543	0	40	DCAB	
COC[C@]1(NC(=O)[C@@H]2COCCN2C)COc2ccccc2C1	529958098	LWXGACOXRHNKCI-YOEHRIQHSA-N	320.389	0.454	0	40	DCAB	
CCS(=O)(=O)N1CC2(C[C@@H](OCC(=O)N(C)C)CS2)C1	575402311	ABJFQPBDAQZMRI-SNVBAGLBSA-N	322.452	0.001	0	40	DCAB	
O=C(COc1ccccc1)N1CCC(O)(c2nn[nH]n2)CC1	585139780	QTISFMBLJVXZKC-UHFFFAOYSA-N	303.322	0.089	0	40	DCAB	
CNc1cc(C(=O)N2CCC[C@H](OC)[C@@H]2CCC(N)=O)ccn1	585275952	BOUFXYPZBQWRRM-STQMWFEESA-N	320.393	1.008	0	40	DCAB	
COC[C@@]12CCCO[C@H]1CCN(C(=O)Cn1ccccc1=O)C2	1141898717	ZDKUVRVEKGACND-YOEHRIQHSA-N	320.389	0.892	0	40	DCAB	
O=C(C1CCC1)N1C[C@@H]2CN(c3ccc4nncn4n3)C[C@H]2C1	1888865776	WGYRAHKTEMAIAW-STQMWFEESA-N	312.377	0.819	0	40	DCAB	
CN1CCCC[C@]2(CN(C(=O)c3ccncc3)CCO2)C1=O	2037983922	LANSSRUKBPHPNU-INIZCTEOSA-N	303.362	0.935	0	40	DCAB	
CCOCC(=O)N[C@H]1CCc2onc(C(=O)NC(C)C)c2C1	2055738728	MPURJNXBSYCDQE-JTQLQIEISA-N	309.366	0.823	0	40	DCAB	
Cc1noc(CN2CCN(c3ccc(N(C)C)nn3)CC2)n1	2087124854	FSBZDSKRVFFCCX-UHFFFAOYSA-N	303.370	0.556	0	40	DCAB	
NC(=O)C1CCN(CC(=O)NCc2ccc3c(c2)OCO3)CC1	148027	RNSLJOSVRLSMFA-UHFFFAOYSA-N	319.361	0.229	0	40	DCAB	
COCCOC[C@@H](O)CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	2147885	JRIGTVRHELNNNO-ZNMIVQPWSA-N	322.405	0.291	0	40	DCAB	biogenic
CCNC(=O)NC(=O)[C@@H](C)OC(=O)[C@H]1COc2ccccc2O1	6612360	OKAPATYHJOVFJD-BXKDBHETSA-N	322.317	0.604	0	40	DCAB	
Cc1cccc(C)c1NC(=O)CN(C)CC(=O)N1CCNC1=O	8092644	YAOIHHHBFONINF-UHFFFAOYSA-N	318.377	0.726	0	40	DCAB	
Cc1ccc(CN2C[C@H](C(=O)NN3CCOCC3)CC2=O)cc1	8882040	WWLJRHCBHONQGV-OAHLLOKOSA-N	317.389	0.707	0	40	DCAB	
CC[C@@H]1CCCCN1CC(=O)c1c(N)n(C)c(=O)n(C)c1=O	16445066	QYADZPDVPSSTAV-SNVBAGLBSA-N	308.382	0.113	0	40	DCAB	
CNc1nc(N2CCN(CCO)CC2)nc2c1C(=O)C[C@H](C)C2	20478184	WTVAETQQDVPROZ-LLVKDONJSA-N	319.409	0.398	0	40	DCAB	
NC(=O)N1CCC[C@H](C(=O)Nc2cccnc2-n2cccn2)C1	25010876	TWCWOWHMCNWRSG-NSHDSACASA-N	314.349	0.997	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CCCN(C(=O)c2cc(C3CC3)[nH]n2)C1	29201450	DAZAXQHFINJUNW-SNVBAGLBSA-N	312.395	0.441	0	40	DCAB	
COc1ccc(S(=O)(=O)NCc2cnn(C)c2)c2nonc12	32579215	SXWMPTBFJNBFHV-UHFFFAOYSA-N	323.334	0.443	0	40	DCAB	
CNC(=O)[C@@H]1CCCCN1C(=O)c1n[nH]c(=O)c2ccccc12	33209906	IYNIMYMWRBDQRQ-LBPRGKRZSA-N	314.345	0.664	0	40	DCAB	
Cc1nc(S)sc1CC(=O)NC[C@H]1CCS(=O)(=O)C1	44724747	MJWZMNSPSMETRR-MRVPVSSYSA-N	320.461	0.834	0	40	DCAB	
O=C(Nc1ccccn1)[C@@H]1CCCN(c2ccc3nnnn3n2)C1	47254150	XGGMZYHJPQEMPN-LLVKDONJSA-N	324.348	0.769	0	40	DCAB	
COc1cccc(-c2nnn(C[C@H](O)CN3CCOCC3)n2)c1	48368700	OBQUDZGJCUGZSU-CYBMUJFWSA-N	319.365	0.042	0	40	DCAB	
CN1CCN(C(=O)c2cc3c([nH]c2=O)CC(C)(C)CC3=O)CC1	49548899	HEIPNGLPQUPQLQ-UHFFFAOYSA-N	317.389	0.918	0	40	DCAB	
C[C@@H]1C[C@@H](N2CCN(c3ccc4nncn4n3)[C@H](C)C2)C(=O)O1	69458609	KTTYJZMRAQDOHB-IJLUTSLNSA-N	316.365	0.339	0	40	DCAB	
Cn1nccc1NC(=O)CCn1c(=O)[nH]c(=O)c2ccccc21	69770975	YVQFYVMEOLFQSF-UHFFFAOYSA-N	313.317	0.452	0	40	DCAB	
Cc1cnn(C[C@@H]2CCCN2CCCS(=O)(=O)N(C)C)c1	71876026	YQOBJEFRDTVXST-AWEZNQCLSA-N	314.455	0.937	0	40	DCAB	
CC(=O)N1CC(c2nc(C)cc(NC[C@H]3COCCO3)n2)C1	72365192	LNQRZUFFTXLJKH-ZDUSSCGKSA-N	306.366	0.558	0	40	DCAB	
CCc1ccccc1N1C(=O)[C@H]2NN=C(C(=O)OC)[C@H]2C1=O	95481303	BYXNYHPMEAWBOU-QWRGUYRKSA-N	301.302	0.239	0	40	DCAB	
CCCS(=O)(=O)N1Cc2nccn2C[C@@H](Cn2cncn2)C1	96188663	ZSUHTFOGVWKTHM-LBPRGKRZSA-N	324.410	0.346	0	40	DCAB	
CN1CCN(CCO)C(=O)C12CCN(Cc1ccoc1)CC2	96230089	PXDQSNYBXJTOPZ-UHFFFAOYSA-N	307.394	0.381	0	40	DCAB	
CN(C)[C@@H](CNC(=O)CC[C@H]1NC(=O)NC1=O)c1ccccc1	97653524	KYYAOIDCYPMLDX-OLZOCXBDSA-N	318.377	0.394	0	40	DCAB	
CCN1C[C@H]2CCN(C(=O)c3cnccn3)CC[C@H]2S1(=O)=O	107183919	LEVBNUBDDCFHKF-DGCLKSJQSA-N	324.406	0.363	0	40	DCAB	
C[C@H](C(=O)NCC(=O)c1ccccc1)N1CCn2cnnc2C1	195576363	WWPBXKXKDHGQPQ-GFCCVEGCSA-N	313.361	0.481	0	40	DCAB	
Cc1cccc(-n2c(=O)[nH]c(C(=O)O)c(CN(C)C)c2=O)c1	222658549	JESOIJIPJXHYIL-UHFFFAOYSA-N	303.318	0.594	0	40	DCAB	
Cc1ccc(O[C@H]2CCN(C(=O)[C@H]3CC(=O)N(C)C3)C2)nn1	225430110	LPWGGPBATOJLHK-RYUDHWBXSA-N	304.350	0.243	0	40	DCAB	
CN(C)c1ccc(O[C@@H]2CCN(C(=O)N3CCNC3=O)C2)nn1	225449857	VZDHEXQEUHDEQP-SNVBAGLBSA-N	320.353	0.141	0	40	DCAB	
Cc1n[nH]c(C)c1CC(=O)N1CCN(CC(=O)C2CC2)CC1	252494597	NZJHTGRSRXZIIS-UHFFFAOYSA-N	304.394	0.692	0	40	DCAB	
CC(=O)N1CCN(C(=O)c2c(C)noc2C)C[C@@H]1C(=O)N(C)C	257339989	ZEBMRIUJISHQML-GFCCVEGCSA-N	322.365	0.053	0	40	DCAB	
Cc1nn(C(C)C)c(C)c1S(=O)(=O)NC[C@@]1(O)CCOC1	575415597	FDMNFFIAZOEMHD-ZDUSSCGKSA-N	317.411	0.511	0	40	DCAB	
CC(C)NC(=O)[C@@H]1CN(C(=O)Cc2ccccn2)[C@H]2CCO[C@@H]21	585109027	ORBDPSDNLOOMNT-IJEWVQPXSA-N	317.389	0.765	0	40	DCAB	
C[C@H]1Cc2cc(CCC(=O)N[C@@H]3COC[C@@H](O)[C@H]3O)ccc2O1	585284148	FHFKHCGEQIZNCY-YYGKBEQOSA-N	321.373	0.179	0	40	DCAB	
CN(C(=O)Cc1c(F)cccc1Cl)[C@@H]1COC[C@@H](O)[C@H]1O	585285958	GKXKRYTXQBDMSD-BZPMIXESSA-N	317.744	0.601	0	40	DCAB	
O=C1CN([C@H]2CCC[C@@H](Oc3cccc(F)c3)[C@@H]2O)CCN1	585289377	ISZLIWYWIDNOBH-SQWLQELKSA-N	308.353	0.918	0	40	DCAB	
O=C(O)[C@@H]1CS(=O)(=O)CCN1C(=O)c1ccc2c(c1)CCC2	643431530	NNYGNDUGBLBFBL-ZDUSSCGKSA-N	323.370	0.499	0	40	DCAB	
CCOCCC(=O)N1C[C@@H]2OCCN(Cc3cccnc3)[C@H]2C1	2056223941	IEQJZDOTRPTZII-HOTGVXAUSA-N	319.405	0.920	0	40	DCAB	
Cc1cccc(NC2=C(Cl)C(=O)O[C@H]2C(C(N)=O)C(N)=O)c1	171550	MOMAGXGHSHWHDY-NSHDSACASA-N	323.736	0.370	0	40	DCAB	
COCCNc1nnc(SCC(=O)N2CCNC2=O)s1	5078497	UDNXNPYGORWYHF-UHFFFAOYSA-N	317.396	0.240	0	40	DCAB	
Cc1nc2ccc(C(=O)O[C@H](C)C(=O)NC(N)=O)cc2nc1C	5507327	DBUVNGSFZDFXLT-SECBINFHSA-N	316.317	0.987	0	40	DCAB	
CC(=O)CC(=O)N[C@@H](C)C(=O)N[C@H](Cc1ccccc1)C(=O)O	5919363	JSVJEDYIDZVFBP-WCQYABFASA-N	320.345	0.282	0	40	DCAB	
COc1ccc([C@@]2(C)NC(=O)N(CC(=O)N(C)C)C2=O)cc1	7986950	RJUIJMNPTGIXJH-OAHLLOKOSA-N	305.334	0.550	0	40	DCAB	
C[C@@H](C(=O)O)c1ccc(-n2nnc3c(O)nnc(O)c32)cc1	17261314	JMYWCIDVJQKLDI-ZCFIWIBFSA-N	301.262	0.810	0	40	DCAB	
CCOC(=O)c1cc2c(nc1N)sc1c(O)nc(=O)[nH]c12	19624481	RFZXHQWYIZPQGE-UHFFFAOYSA-N	306.303	0.997	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=O)COc2ccc(F)cc2)CC1	24223069	LPQWFOLOMHSZEK-UHFFFAOYSA-N	316.354	0.308	0	40	DCAB	
Cc1noc(CN2c3ccc(S(N)(=O)=O)cc3C[C@H]2C)n1	27893769	JEMMWJXJROSVCH-MRVPVSSYSA-N	308.363	0.977	0	40	DCAB	
CN(C(=O)[C@@H]1COc2ccccc2C1)[C@@H]1CCS(=O)(=O)C1	40473659	DQTHIPGNIRBIMU-QWHCGFSZSA-N	309.387	0.883	0	40	DCAB	
O=S(=O)(NCc1cnn(-c2ccccc2)c1)N1CCOCC1	40488265	LPZHJFLPTJIITB-UHFFFAOYSA-N	322.390	0.539	0	40	DCAB	
O=C(NCC1CC1)[C@H]1CCCN(Cc2nnnn2C2CC2)C1	40540624	RMBYZOWSSCKWRH-LBPRGKRZSA-N	304.398	0.746	0	40	DCAB	
C[C@H](NC(N)=O)C(=O)NCc1cnn(Cc2ccccc2)c1	46700341	NUKCHJMYBWHISP-NSHDSACASA-N	301.350	0.604	0	40	DCAB	
CC(C)Oc1ncccc1CNC(=O)N1CC[C@H](C(N)=O)C1	46826167	ROPMNQJDYWYXFZ-LBPRGKRZSA-N	306.366	0.886	0	40	DCAB	
CNC(=O)CN1CCC(NC(=O)Nc2ncccc2C)CC1	48287449	PMGDDYGJNDRTLT-UHFFFAOYSA-N	305.382	0.722	0	40	DCAB	
CN(C)[C@@H](CNC(=O)Cn1cnnn1)c1ccccc1Cl	61498679	AYZVHSYKWGACLG-LBPRGKRZSA-N	308.773	0.746	0	40	DCAB	
CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)N1CCC[C@H](C)C1	65493902	OJRJKYVMFKNYFP-NWDGAFQWSA-N	324.468	0.472	0	40	DCAB	
CC(C)[C@@H]1C(=O)NCCN1C(=O)[C@H](C)NC(=O)C1CCCC1	66653225	AKCWUKGVIPBAIQ-WCQYABFASA-N	309.410	0.664	0	40	DCAB	
COCCN(C)S(=O)(=O)NC[C@H](c1cccs1)N(C)C	69738023	XUTJLLCRWMYAFR-LLVKDONJSA-N	321.468	0.763	0	40	DCAB	
NC(=O)C1(CNC(=O)c2cn3ccccc3n2)CCOCC1	71820869	VOZNGGKTSJLQAD-UHFFFAOYSA-N	302.334	0.346	0	40	DCAB	
CCOC[C@H](O)CN1CCN(C(=O)c2cccnc2OC)CC1	71881961	UHXTXGOGJTWSJX-CYBMUJFWSA-N	323.393	0.245	0	40	DCAB	
Cc1cnn(CCNCC(=O)NCC(C)(C)N2CCOCC2)c1	72253086	QYWXLURCCHTTET-UHFFFAOYSA-N	323.441	0.008	0	40	DCAB	
CN(CC(=O)N1CCCC1)c1cc(N2CCC[C@@H]2CO)ncn1	72276028	LLCJQQQIKAXGEL-CYBMUJFWSA-N	319.409	0.496	0	40	DCAB	
O=C(N[C@H]1CC(=O)N(C2CC2)C1)N1CC[C@](O)(C(F)(F)F)C1	79051786	ZBFNZIZHNYIKQY-QPUJVOFHSA-N	321.299	0.458	0	40	DCAB	
Cc1ccc(CC(=O)N2CCN([C@@H]3CCNC3=O)CC2)cc1	89632176	ANMARJAOIVQAFS-OAHLLOKOSA-N	301.390	0.570	0	40	DCAB	
Cn1cc([C@@]2(C)CN(c3cnn(C)c(=O)c3Cl)CCO2)cn1	89919570	OQZIEPADWJIUJV-CQSZACIVSA-N	323.784	0.919	0	40	DCAB	
O=C1CO[C@@]2(CN1)COCCN(C(=O)OCc1ccccc1)C2	91302934	BKQHTVQPQIDGHU-MRXNPFEDSA-N	320.345	0.541	0	40	DCAB	in-vitro
O=C1CO[C@@]2(COCCN(CC3CC3)C2)CN1c1cccnc1	96051352	FNJCIWCQOMFBNJ-QGZVFWFLSA-N	317.389	0.926	0	40	DCAB	
O=C(c1cnccn1)N1C[C@H]2CN(c3cncnc3)C(=O)[C@H]2C1	96053657	FCRHAYOQOZNRGL-JQWIXIFHSA-N	310.317	0.002	0	40	DCAB	
O=C([C@H]1COC[C@H]2CN(CCN3CCCC3)C[C@H]21)N1CCCO1	96065260	ZGTNLNMCAHIGKT-OAGGEKHMSA-N	323.437	0.441	0	40	DCAB	
COCCN1CCO[C@@H]2CCN(C(=O)c3c[nH]cn3)CC[C@@H]21	96082202	CBELJQWCCYIZMB-UONOGXRCSA-N	308.382	0.362	0	40	DCAB	
CCOC(=O)CN1C[C@@H]2OCCN(c3ncc(F)cn3)[C@@H]2C1	96248864	LMEGJGQNYQBFPZ-NEPJUHHUSA-N	310.329	0.068	0	40	DCAB	
CCCC[C@@H](N)C(=O)N1CCN(C(=O)c2ccncc2)CC1	97234813	QODBGVYINWGIER-CQSZACIVSA-N	304.394	0.884	0	40	DCAB	
NC(=O)N1CCCN(Cc2nnnn2-c2ccccc2)CC1	102178893	DVGLZJFTTUJADB-UHFFFAOYSA-N	301.354	0.249	0	40	DCAB	
Cc1cc(-c2noc(CNC(=O)CN3CCOC3=O)n2)no1	225813506	JPQWGTNACAKMEI-UHFFFAOYSA-N	307.266	0.101	0	40	DCAB	
CC(=O)[C@@H]1C[C@H](C(=O)NS(=O)(=O)C[C@H]2CCCO2)C1(C)C	408485838	QKEFYOPUPSSLPT-GRYCIOLGSA-N	317.407	0.863	0	40	DCAB	
CC(C)C(=O)N1C[C@H]2OC[C@H](CNC(=O)c3cccn3C)[C@H]2C1	575404240	MHTNUQMESPYZQA-GZBFAFLISA-N	319.405	0.884	0	40	DCAB	
O=C(N=c1nc(CC2CC2)[nH]s1)[C@@H]1CCc2nncn2C1	585114241	ONFACRWSRXZFHY-SECBINFHSA-N	304.379	0.705	0	40	DCAB	
CNC(=O)C[C@]1(COC)CCCN1C(=O)c1cccc(NC)n1	585277108	KBCAUKQAYARKAW-INIZCTEOSA-N	320.393	0.881	0	40	DCAB	
CCCn1ccc(C(=O)N2CCC[C@@](O)(CCC(=O)NC)C2)n1	585279465	ZKOUYCSTKQUTAP-MRXNPFEDSA-N	322.409	0.786	0	40	DCAB	
COC(=O)CCCC(=O)N1CCN(c2cccnc2)C(=O)C1	618256757	MIIMZPZJZIINSK-UHFFFAOYSA-N	305.334	0.600	0	40	DCAB	
CC1(C)O[C@H]2OC(CO)(CO)[C](OCc3ccccc3)[C@H]2O1	1560408704	XACXANRHHSOQBK-OCCSQVGLSA-N	309.338	0.966	0	40	DCAB	
Cc1nn(C)c(C)c1C(=O)N1CCCN([C@@H]2CCOC2)CC1	1565522048	OYLKHSUTOYVYHU-CQSZACIVSA-N	306.410	0.974	0	40	DCAB	
CO[C@@H]1CCN(C(=O)CN(C)C(C)C)[C@H]1Cc1cnn(C)c1	1614936232	ZJYBOPWGSOPXKF-LSDHHAIUSA-N	308.426	0.919	0	40	DCAB	
CN([C@H]1CCN(c2nccc(C(F)(F)F)n2)C1)S(C)(=O)=O	1888843737	ZTABJMTVEOEQAS-QMMMGPOBSA-N	324.328	0.966	0	40	DCAB	
CCn1cc(CN2CCC[C@](C(=O)NC)(n3cccn3)C2)cn1	2055772717	UCNPDAYIPCAVAW-INIZCTEOSA-N	316.409	0.837	0	40	DCAB	
CC[C@@H](C(N)=O)N1CCN(Cc2nccn2C(F)F)CC1	78970655	BOWMUEYNNDONJW-JTQLQIEISA-N	301.341	0.660	0	40	DCAB	
Cn1cc(CCNC(=O)c2ccc(N3CCOCC3)nc2)cn1	42729711	CZTCXKODOWZOQT-UHFFFAOYSA-N	315.377	0.624	0	40	DCAB	
CC[C@@H]1CN(CC(=O)NCc2ccccn2)CCN1C[C@H](C)O	106929224	YJUXBNNVRDQYIJ-GOEBONIOSA-N	320.437	0.475	0	40	DCAB	
C[C@H]1CN(C)C[C@H]1NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2	107058935	SYWQYRYUWNNCBH-IINYFYTJSA-N	323.418	0.800	0	40	DCAB	
CNC(=O)CN1CCC(NC(=O)c2cccnc2OC)CC1	25235493	MZBQDRZDUDWJIM-UHFFFAOYSA-N	306.366	0.030	0	40	DCAB	
COCCN(CC(N)=O)S(=O)(=O)c1ccc(F)cc1C	58214976	PPWYNQIFWZJOLB-UHFFFAOYSA-N	304.343	0.257	0	40	DCAB	
CN(C)C(=O)N1CCN(C[C@H](O)COCc2ccco2)CC1	44917905	VJXAHKSHTLWFED-ZDUSSCGKSA-N	311.382	0.456	0	40	DCAB	
COCCNC(=O)[C@@H](C)S(=O)(=O)c1cccc(OC)c1	44947667	YOSSQGCZVCWJIL-SNVBAGLBSA-N	301.364	0.620	0	40	DCAB	
COc1cc(OC)cc([C@H](NCCC(N)=O)c2nccn2C)c1	28692533	FKUMPVJNYNIZPD-HNNXBMFYSA-N	318.377	0.992	0	40	DCAB	
CCn1cc(CNC(=O)Cn2nnc(-c3ccccc3)n2)cn1	2787772	RCWMEVKLMJLTPG-UHFFFAOYSA-N	311.349	0.873	0	40	DCAB	
CS(=O)(=O)NC1CCN(C(=O)NCc2ccco2)CC1	48455527	FSACQCSZLNPXCE-UHFFFAOYSA-N	301.368	0.503	0	40	DCAB	
COc1ccc(CN2C(=S)N[C@@H]3CS(=O)(=O)C[C@H]32)cc1	13692411	IJCAPWMYIMIKMW-VXGBXAGGSA-N	312.416	0.551	0	40	DCAB	
CCC(=O)O[C@@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1	6011086	OSLFTOPVFNQHTF-QMMMGPOBSA-N	300.336	0.614	0	40	DCAB	
CS(=O)(=O)NCCNC(=O)N1CC2C[C@H]3CC1C[C@@H](C2)C3	65988680	SFSVGXHZBQBYAQ-MPEURRAXSA-N	315.439	0.756	0	40	DCAB	
CNC(=O)NC(=O)[C@@H](Sc1nnnn1C)c1ccccc1	6643608	QVXJCCKCBILPLN-VIFPVBQESA-N	306.351	0.499	0	40	DCAB	
COc1ccc2c(c1)CCCN(CC(=O)N1CCNC1=O)C2	69596587	PJOOMWMEQULWCE-UHFFFAOYSA-N	303.362	0.995	0	40	DCAB	
Cc1cc(C)n(C2CN(CCN3C(=O)NC(C)(C)C3=O)C2)n1	69616390	QQUYRCFEAZAKDG-UHFFFAOYSA-N	305.382	0.687	0	40	DCAB	
CCn1cc(S(=O)(=O)N2CC[S@@](=O)C(C)(C)C2)cn1	89309888	SLBABAVYUKAEHN-SFHVURJKSA-N	305.425	0.435	0	40	DCAB	
O=C1CCC(=O)N1c1cccc(S(=O)(=O)NCCCO)c1	408721659	KMUNNPXUDUTQTC-UHFFFAOYSA-N	312.347	0.001	0	40	DCAB	
CCCOC(=O)CNC1(CNC(=O)OC(C)(C)C)COC1	306145898	VAQOPGSBSPKMMU-UHFFFAOYSA-N	302.371	0.823	0	40	DCAB	
O=C(NCCCN1C(=O)NC2(CCCC2)C1=O)[C@@H]1CCCO1	21122554	OCICTRVHIVBNBV-NSHDSACASA-N	309.366	0.536	0	40	DCAB	
Cc1ccnc(N2CCN(c3ncnc4c3cnn4C)CC2)n1	122598416	PWXYDBKQUOTSFN-UHFFFAOYSA-N	310.365	0.788	0	40	DCAB	
O=C(Cn1nc2ncccn2c1=O)Nc1ccc2c(c1)OCO2	70701723	OIZVHNCWUGJPGO-UHFFFAOYSA-N	313.273	0.258	0	40	DCAB	
O=C(NCc1nc[nH]n1)C1=NN(Cc2ccccc2)C(=O)CC1	78914928	UPLBOBYURYYKHX-UHFFFAOYSA-N	312.333	0.600	0	40	DCAB	
CCN1CCN(S(=O)(=O)c2c(C)nn(CC)c2C)CC1	72239112	PDRWLHCRDNEXLU-UHFFFAOYSA-N	300.428	0.846	0	40	DCAB	
Cn1cc(C[C@H]2[C@H](O)CCN2C(=O)Cc2ccccn2)cn1	96200174	BXYCRONBIQHDKR-LSDHHAIUSA-N	300.362	0.562	0	40	DCAB	
CC(=O)N1CC[C@@]2(C[C@H](NC(=O)c3cnccn3)CCO2)C1	96205918	NUWLGUHRKMHHFT-IUODEOHRSA-N	304.350	0.376	0	40	DCAB	
CS(=O)(=O)NC[C@]12COC[C@H]1CN(Cc1ccccn1)C2	96108320	KEVMZACHYXTXAC-OCCSQVGLSA-N	311.407	0.079	0	40	DCAB	
CN(C)CCN1CCOC[C@@]2(CCCN(c3ncccn3)C2)C1	96076364	KSRMAPMHYZEFTO-KRWDZBQOSA-N	319.453	0.957	0	40	DCAB	
O=C1C[C@H]2[C@@H](CCN2Cc2ccco2)N1CCN1CCOCC1	97954349	YLPTWOOUHRPSQT-CVEARBPZSA-N	319.405	0.787	0	40	DCAB	
CCc1nnc2n1C[C@@H](NCc1c(C)nn(CCO)c1C)CC2	97199525	PQPUCQNUNMWHBB-ZDUSSCGKSA-N	318.425	0.751	0	40	DCAB	
CNC(=O)CO[C@H]1CO[C@]2(CCCN(Cc3cccnc3)C2)C1	96073540	UHJXNMAQHYXALH-NVXWUHKLSA-N	319.405	0.968	0	40	DCAB	
Cn1cc(C[C@H]2[C@@H](O)CCN2C(=O)Cc2ccccn2)cn1	96069949	BXYCRONBIQHDKR-GJZGRUSLSA-N	300.362	0.562	0	40	DCAB	
Cc1nc(O)cc([C@@H]2CN(C(=O)CCn3ccnc3)CCO2)n1	257255574	KHZZERHHSBEONX-ZDUSSCGKSA-N	317.349	0.677	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(=O)CCCc2ccc(F)cc2)CCN1	257210505	BUYFPMYOWQEXII-AWEZNQCLSA-N	307.369	0.695	0	40	DCAB	
CN1CCN(C(=O)CCOc2ccccc2)[C@H](C(=O)N(C)C)C1	257227032	FNIRMOXNLLGXGD-HNNXBMFYSA-N	319.405	0.686	0	40	DCAB	
Cc1cn(C)c([C@H]2CCCN2C(=O)c2cnc(O)nc2O)n1	257316410	VFMCXPGBGCIXSW-SNVBAGLBSA-N	303.322	0.907	0	40	DCAB	
O=C(N[C@H]1CCN(c2ccc3nncn3n2)C1)c1ccccn1	390830586	MBEOCZARSYKOSZ-NSHDSACASA-N	309.333	0.528	0	40	DCAB	
CC(=O)N1CCC[C@]1(CO)CC(=O)NCc1cnn(C)c1C	585281574	ZWIAOSFYZVWOIH-OAHLLOKOSA-N	308.382	0.108	0	40	DCAB	
CC(C)c1noc(CN2CC[C@H](N(C)S(C)(=O)=O)C2)n1	1888854126	XDUGYXFHJVWZHK-JTQLQIEISA-N	302.400	0.659	0	40	DCAB	
C[C@@H](O)CN1CCC(CN(C)Cc2nnnn2C2CC2)CC1	69658996	XNLYFDYRCDQQBM-GFCCVEGCSA-N	308.430	0.533	0	40	DCAB	
CN(CC(=O)N1CCOCC1)Cn1c(=O)n(C)c2ccccc21	71896880	MLGYEUIUKTWJKC-UHFFFAOYSA-N	318.377	0.088	0	40	DCAB	
CN1CCCC[C@@H]1CCn1cnc2c1c(=O)n(C)c(=O)n2C	40466708	VSCVNZSTVXBDLT-LLVKDONJSA-N	305.382	0.308	0	40	DCAB	
CCc1ccc(S(=O)(=O)N[C@@H](CC(=O)O)C(=O)O)cc1	57905434	QAWCWCIGEFRZFR-JTQLQIEISA-N	301.320	0.455	0	40	DCAB	
CCC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC(N)=O	5785537	PEOUOESXEKKYRA-GFCCVEGCSA-N	307.350	0.683	0	40	DCAB	
CN1C(=O)/C(=C/c2ccc(OCC#N)cc2)C(=O)NC1=S	15227040	NVLKTDFNIKRIIP-DHZHZOJOSA-N	301.327	0.845	0	40	DCAB	
[O-][N+]1=C2CCc3nonc3[C@@H]2[C@@H]2CCC[C@]21N1CCOCC1	19325834	VUVWTFLFMZIMLX-PSOPSSQASA-N	304.350	0.893	0	40	DCAB	
COC(=O)[C@]1(C)N[C@H](c2ccc(F)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21	19460547	STPRPDBQGGFLRO-XSUJLISDSA-N	320.320	0.633	0	40	DCAB	
COc1ccccc1[C@@H]1CN(S(=O)(=O)N(C)C)CCN1C	169853022	TXTPDSPWUVBEMA-ZDUSSCGKSA-N	313.423	0.790	0	40	DCAB	
Cc1nccn1CCNC(=O)c1cc(N2CCOCC2)ncn1	253473000	QXRVLRABLXILHM-UHFFFAOYSA-N	316.365	0.248	0	40	DCAB	
NC(=O)CSc1nc2nccnc2c(=O)n1Cc1ccco1	15674615	QJKFUUZPEVRFGP-UHFFFAOYSA-N	317.330	0.405	0	40	DCAB	
O=C(C1CC(F)C1)N1C[C@@H]2CN(c3ncccn3)CCO[C@@H]2C1	1565542271	HWGAIYSJFMLHHH-GNRIBBGQSA-N	320.368	0.888	0	40	DCAB	
CN(C)C[C@@H]1CC[C@]2(COCCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C2)O1	1565547420	PJQBUNXBDFSEIO-XGYYKPKNSA-N	324.421	0.217	0	40	DCAB	
CCS(=O)(=O)N1CCC2(CN(C(=O)C3(F)CCC3)C2)C1	1565546323	YITBQHLSBKOOGZ-UHFFFAOYSA-N	304.387	0.763	0	40	DCAB	
O=S(=O)(c1ccc2c(c1)CCO2)N1CC(Cn2ccnn2)C1	585386230	WFDRZKCQQTVEFR-UHFFFAOYSA-N	320.374	0.534	0	40	DCAB	
O=S(=O)(NC[C@@]1(O)CCOC1)c1cccc2cccnc12	178986265	ARRROTVDTOEKCN-AWEZNQCLSA-N	308.359	0.665	0	40	DCAB	
C[C@@H](C(=O)O)N1CC[C@]2(CCC1=O)NC(=O)c1cccnc1N2	12085898	GDNHGBQVDVKVMU-VFZGTOFNSA-N	318.333	0.419	0	40	DCAB	
COc1ccc(N2CCC[C@H](C(=O)NCCN(C)C)C2)nn1	96231507	MSGYFKNEQRBJNG-LBPRGKRZSA-N	307.398	0.379	0	40	DCAB	
CNC(=O)N1CCCN(S(=O)(=O)c2c(C)noc2C)CC1	40487635	PXTYMVRSUAOJPR-UHFFFAOYSA-N	316.383	0.327	0	40	DCAB	
C[C@@H](C(=O)O)N1CCN(S(=O)(=O)c2ccccc2F)CC1	51658896	SDBWGGUUTJPGQM-JTQLQIEISA-N	316.354	0.605	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)N2C[C@H](C)O[C@H](C)C2)o1	32633728	AMPWKOXYPRUENI-DTORHVGOSA-N	302.352	0.437	0	40	DCAB	
O=C(Cn1[nH]c(=O)c2ccccc2c1=O)Nc1nncs1	21213006	OAKHZMROJJXFDG-UHFFFAOYSA-N	303.303	0.180	0	40	DCAB	
CC(C)CN1C[C@@H](C(=O)NCCNc2ncccn2)CC1=O	47104951	RFMXPNHESMMEEB-LBPRGKRZSA-N	305.382	0.509	0	40	DCAB	
CN(C)c1ccc(C(=O)N2CCN([C@@H]3CCC[C@@H]3O)CC2)cn1	78788798	RYRFODAAEWEMCI-CABCVRRESA-N	318.421	0.819	0	40	DCAB	
NC(=O)CCCNC(=O)c1ccc(=O)n(-c2ccccc2)n1	42924951	CMOLYAQSLOSXAP-UHFFFAOYSA-N	300.318	0.228	0	40	DCAB	
C[C@H]1CN([C@H](C)CNC(=O)CN2CCSC2=O)C[C@@H](C)O1	106056175	XESXOAPBEKMULF-UTUOFQBUSA-N	315.439	0.769	0	40	DCAB	
O=C(O)[C@@H]1CN(C(=O)c2cc(Br)c[nH]2)CCO1	43700682	TTWGMBRESZNVGN-QMMMGPOBSA-N	303.112	0.703	0	40	DCAB	
CCn1c(C)nnc1S(=O)(=O)[C@H](C)C(=O)N1CCCCC1	108597297	ZMLFJNPTOUPSQF-SNVBAGLBSA-N	314.411	0.781	0	40	DCAB	
O=C(NC[C@@H]1CCS(=O)(=O)C1)[C@@H]1COc2ccccc2O1	44457206	IWWUCYVKPMFYQM-GWCFXTLKSA-N	311.359	0.377	0	40	DCAB	
CNS(=O)(=O)c1cccc(CNC(=O)c2cnccn2)c1	27346917	XVBSCFACEQXTSD-UHFFFAOYSA-N	306.347	0.315	0	40	DCAB	
Cn1cc(CN2C[C@H](C(=O)N3CCCCO3)[C@H]3OCC[C@H]32)cn1	108536138	WGQZPALNRRAYHX-RRFJBIMHSA-N	320.393	0.563	0	40	DCAB	
Cc1cc(CN(C)C(=O)[C@H](CC(C)C)NS(C)(=O)=O)no1	44916669	AVVHHTIRVGLETB-LBPRGKRZSA-N	317.411	0.905	0	40	DCAB	
CC(=O)N1CCN(C(=O)c2cc(C)nc3c2c(C)nn3C)CC1	12768269	DFEDEJQSQXPFNN-UHFFFAOYSA-N	315.377	0.889	0	40	DCAB	
CC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nncn1C	95949249	QQWJUGKDIFBKBW-AWEZNQCLSA-N	313.361	0.405	0	40	DCAB	
C[C@@H](NC(=O)CCn1nnc2ccccc2c1=O)[C@H]1CCCO1	27883097	ITEOZVTZWFZFFI-BXUZGUMPSA-N	316.361	0.865	0	40	DCAB	
COc1c(CN[C@@H]2CCCN(S(C)(=O)=O)C2)c(C)nn1C	58433533	OJIZWHLVOAKVMQ-LLVKDONJSA-N	316.427	0.251	0	40	DCAB	
O=C(NCCN1CCCCC1)NC[C@H]1CCS(=O)(=O)C1	45208625	POENRVBNQIKKKN-GFCCVEGCSA-N	303.428	0.206	0	40	DCAB	
CC(=O)N1CCC(NC(=O)CCn2c(C)csc2=O)CC1	48326802	JITPXROLHSHBLH-UHFFFAOYSA-N	311.407	0.735	0	40	DCAB	
Cc1nc2ccccc2n1CCNC(=O)CNC(=O)C1CC1	29235262	QOIQHYHVSXVOBB-UHFFFAOYSA-N	300.362	0.987	0	40	DCAB	
CC(=O)NCCC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1	2620817	RPCCGLQPCYEGEI-UHFFFAOYSA-N	313.379	0.402	0	40	DCAB	
Cc1ccsc1C(=O)OCC(=O)N[C@H]1CCS(=O)(=O)C1	5110310	CIZGMBWKKXBBGN-VIFPVBQESA-N	317.388	0.517	0	40	DCAB	
Cc1cccc(NC[C@@H]2CCN(CC(=O)N3CCNC3=O)C2)n1	65575172	LIGZKCGXFUFJDU-ZDUSSCGKSA-N	317.393	0.676	0	40	DCAB	
Cc1ccc(S(=O)(=O)NC[C@](C)(O)c2cnn(C)c2)s1	95433199	SGOTVTMOKPEIHD-LBPRGKRZSA-N	315.420	0.976	0	40	DCAB	
Cn1c(=O)n(CC(=O)NO[C@@H]2CCCCO2)c2ccccc21	69415181	VIZJKEKFXGBQKD-CQSZACIVSA-N	305.334	0.914	0	40	DCAB	
CCOc1ccnc(N2CCN(Cc3nccn3C)CC2)n1	69778797	YOKGMZBWFMSQOM-UHFFFAOYSA-N	302.382	0.931	0	40	DCAB	
CCn1ccnc1CN1CCCN(C(=O)[C@@H]2CCOC2)CC1	69738380	JPQFCFXSERROLL-CQSZACIVSA-N	306.410	0.974	0	40	DCAB	
CCN(CC)CCn1cc(NC(=O)[C@H]2CC(=O)N(C)C2)cn1	95955509	YRRDGCVWPFPTBQ-LBPRGKRZSA-N	307.398	0.642	0	40	DCAB	
CCN(CC(C)(C)O)C(=O)[C@H]1CCCN(S(C)(=O)=O)C1	76093352	AAWLQNJWEYZKGN-NSHDSACASA-N	306.428	0.277	0	40	DCAB	
CCN1C(=O)C(=C2C(=O)NC(=S)NC2=O)c2ccccc21	409146684	SIGGNDVWASDASJ-UHFFFAOYSA-N	301.327	0.338	0	40	DCAB	
CN1C[C@H]2Cn3c(nnc3C(=O)NCc3ccccc3)C[C@H]2C1	306132882	LVHGSUGMPDSOCQ-KBPBESRZSA-N	311.389	0.942	0	40	DCAB	
Cc1ccn(C(=O)c2ccnn2C)/c(=N/C(=O)c2ccnn2C)c1	32578937	UQBPACQCCVBISI-XMHGGMMESA-N	324.344	0.693	0	40	DCAB	
O=C(NC1CC1)c1ccc(S(=O)(=O)N2CCC[C@H](O)C2)cc1	35315806	NSDICZFZIOMBCZ-ZDUSSCGKSA-N	324.402	0.724	0	40	DCAB	
Cc1nc(CCC(=O)N(C)CCO)cc([C@H]2CCCNC2)n1	72366473	QZSKLAQUQFEUEC-ZDUSSCGKSA-N	306.410	0.635	0	40	DCAB	
CNC(=O)[C@H]1CN(C(=O)C[C@@H](C)n2nc(C)cc2C)CCO1	330799462	HBBGGGXANNNRMK-CHWSQXEVSA-N	308.382	0.424	0	40	DCAB	
CN(C)C(=O)[C@H]1C[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@H]1O2	96252807	JAQUUAKMGMJRKB-KWCYVHTRSA-N	324.402	0.553	0	40	DCAB	
CN(C)C(=O)CN1C(=O)C[C@@H]2[C@@H]1CCN2C(=O)c1cscn1	96246024	JQOJNXQXCURBLD-WDEREUQCSA-N	322.390	0.047	0	40	DCAB	
O=C(NCC1CC1)C1=NO[C@@]2(CCN(C(=O)c3ccno3)C2)C1	96074494	MOWFSONNSIALIM-HNNXBMFYSA-N	318.333	0.562	0	40	DCAB	
Cn1cc(N2CC[C@]3(CCN(C(=O)[C@@H]4CCOC4)C3)C2=O)cn1	96159584	PFBGHUCAZBLPME-WBMJQRKESA-N	318.377	0.412	0	40	DCAB	
O=C([C@H]1CCCO1)N1C[C@H]2CN(c3cccnc3)C(=O)[C@H]2C1	96245189	MLYGTRZWKJGDAS-FPMFFAJLSA-N	301.346	0.682	0	40	DCAB	
CN(C)C(=O)CNC(=O)[C@@]1(C)CC(c2cccc(F)c2)=NO1	96192948	BKCQZWGUVGCWBK-OAHLLOKOSA-N	307.325	0.913	0	40	DCAB	
CS(=O)(=O)N1CCO[C@@H]2[C@@H]1CC[C@H]2OCc1cccnc1	96041745	FKDBKKJGTSMDSY-BFHYXJOUSA-N	312.391	0.790	0	40	DCAB	
c1cnc(N2CCOC[C@]3(CC[C@H](Cn4cncn4)O3)C2)nc1	96063434	ORJAYHUMOHHUCS-HIFRSBDPSA-N	316.365	0.523	0	40	DCAB	
COCCN1C[C@H]2[C@@H](C1)N(c1cc(OC)ncn1)CC[C@H]2OC	96209656	QCNGRAANXCFXPB-BFHYXJOUSA-N	322.409	0.657	0	40	DCAB	
O=C(c1noc2c1CCCC2)N1C[C@@H](O)[C@H](N2CCCC2)C1	257248168	JCKJDWABVVJOLX-CHWSQXEVSA-N	305.378	0.835	0	40	DCAB	
CCc1nc2ccccc2n1CC(=O)NC[C@H]1CNC[C@H]1O	262327690	RXUQMAOERINTAX-BXUZGUMPSA-N	302.378	0.295	0	40	DCAB	
CNC(=O)CC[C@]1(OC)CCCN(C(=O)Cc2cnc[nH]2)C1	585276545	POWPUTDYBBMRGR-OAHLLOKOSA-N	308.382	0.486	0	40	DCAB	
CNC(=O)C[C@@H]1CN(C(=O)c2cccc3cccnc23)C[C@@H]1O	585278702	QXECPBGWIQJZSW-OCCSQVGLSA-N	313.357	0.804	0	40	DCAB	
CNCC(=O)N1CCOC[C@@](O)(COc2ccc(C)cc2)C1	585269433	UGDDKOFCOXWWOA-MRXNPFEDSA-N	308.378	0.183	0	40	DCAB	
C[C@@H]1CCCN(S(=O)(=O)N[C@H](C(N)=O)c2ccccc2)C1	45799289	OIXLPRNPUNOANN-YPMHNXCESA-N	311.407	0.779	0	40	DCAB	
Cc1cccc(OCCC(=O)N2CCO[C@H](C(N)=O)C2)c1C	50853872	NXAVSMDYYOPPNJ-AWEZNQCLSA-N	306.362	0.785	0	40	DCAB	
C[C@H]1C(=O)NCCN1C(=O)CCS(=O)(=O)c1ccccc1	11694208	AYLZOUWPJOUSMB-NSHDSACASA-N	310.375	0.197	0	40	DCAB	
CN(C)c1nc(NC2CC2)nc(Oc2ccc(=O)n(C)n2)n1	16856957	RRNACTUKLRAXNR-UHFFFAOYSA-N	303.326	0.398	0	40	DCAB	
CCNC(=O)C(=O)NCCN1CCO[C@H](c2ccccc2)C1	17296712	ACBMANPBQIJKDW-AWEZNQCLSA-N	305.378	0.312	0	40	DCAB	
NS(=O)(=O)NC[C@@H]1CCCN(C(=O)Cc2ccsc2)C1	40378439	HJWVLKGJCHWRBO-NSHDSACASA-N	317.436	0.322	0	40	DCAB	
CC(C)N1C[C@]2(COCC1=O)CN(C(=O)CC1CC1)CCO2	2037983826	HRIWIOPNHDGPHH-INIZCTEOSA-N	310.394	0.651	0	40	DCAB	
Cc1c(C(=O)N2CC[C@@]3(COCC(=O)N(C)C3)C2)cnn1C	2037984723	LJOWYEPMETVNCV-HNNXBMFYSA-N	306.366	0.049	0	40	DCAB	
Cc1cc(N2CCN(c3ccc(O)nn3)CC2)n2nccc2n1	2086988825	ZYNSIYLALKXZHD-UHFFFAOYSA-N	311.349	0.860	0	40	DCAB	
COCCNC(=O)c1cnc2n1[C@@H](CNC(=O)C1(F)CC1)CC2	1565545732	LXDGGIOTJRJCSV-SNVBAGLBSA-N	324.356	0.365	0	40	DCAB	
COc1ccc(S(=O)(=O)NCCCn2ncccc2=O)cc1	23137457	VZLGMIAHCZIPFB-UHFFFAOYSA-N	323.374	0.621	0	40	DCAB	
CC(C)(C)NC(=O)CN1CCC[C@@H](NS(=O)(=O)C2CC2)C1	2086868932	CXINLZSBRSSYNS-LLVKDONJSA-N	317.455	0.447	0	40	DCAB	
CN(CC(=O)NCc1ccco1)CC(=O)NCC(F)(F)F	41106724	ZUENUXYEMRPZPI-UHFFFAOYSA-N	307.272	0.506	0	40	DCAB	
Cc1cc(NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)n(C)n1	41830020	WYMYKICVXXSYDX-JTQLQIEISA-N	300.384	0.339	0	40	DCAB	
COc1ccc(S(N)(=O)=O)cc1C(=O)NC[C@H]1CCCO1	3357817	YSKUYXVYFPRVTG-SECBINFHSA-N	314.363	0.251	0	40	DCAB	
C[C@H](NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1ccccc1	4337609	ZCIRFVWGGMMUKC-JTQLQIEISA-N	323.374	0.124	0	40	DCAB	
Cc1cc2nc(Cl)n([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2cc1C	4830505	PBPXFLSTTJFFOD-LOWDOPEQSA-N	312.753	0.918	0	40	DCAB	
OC[C@@H]1O[C@H](n2nnc3cc(Cl)c(Cl)cc32)[C@@H](O)[C@@H]1O	5049032	XUIJNCCBICNURA-VLEAKVRGSA-N	320.132	0.350	0	40	DCAB	
CCCCn1nnnc1CN1C(=O)c2ccccc2S1(=O)=O	6842144	KSSYHKJMRSOFHG-UHFFFAOYSA-N	321.362	0.818	0	40	DCAB	
COc1cccc(C(=O)N2CCC(NS(C)(=O)=O)CC2)c1	10660482	POEGGJMGMPPQRK-UHFFFAOYSA-N	312.391	0.849	0	40	DCAB	
NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2	10745930	LVXNLWNAOWQYEP-JTQLQIEISA-N	312.347	0.096	0	40	DCAB	
COc1cn(CC(=O)NCCc2ccccc2)c(CO)cc1=O	12230841	DLARVGPVKFBUMM-UHFFFAOYSA-N	316.357	0.708	0	40	DCAB	
Cc1ccc(COc2cn(CC(N)=O)c(CO)cc2=O)cc1	12231167	CMEZVYURKMYVGK-UHFFFAOYSA-N	302.330	0.713	0	40	DCAB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(N)=O)cc2)no1	13735466	FMEJPXHVTAEELT-UHFFFAOYSA-N	324.318	0.208	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)NCCOC)cc(C)c1C	17321468	BETQZDCXVHBDFB-UHFFFAOYSA-N	300.380	0.588	0	40	DCAB	
COc1cccc(OC[C@@H](O)CN2CCN(CCO)CC2)c1	19367378	KJHOZTGNZMVAGW-AWEZNQCLSA-N	310.394	0.045	0	40	DCAB	
CN1CCN(C(=O)COC(=O)c2ccc3c(c2)OCO3)CC1	19721898	GJTRCTLFPDYSEO-UHFFFAOYSA-N	306.318	0.346	0	40	DCAB	
CCOC(=O)N1CCN(c2nc(COC)c(CC)c(=O)[nH]2)CC1	22448432	TUJOPCICAUVPFT-UHFFFAOYSA-N	324.381	0.757	0	40	DCAB	
COc1ccc(N[C@H](C)C(N)=O)cc1S(=O)(=O)N(C)C	28853245	FNSHFJOZMPMBNV-MRVPVSSYSA-N	301.368	0.231	0	40	DCAB	
O=c1c2c3c(sc2ncn1CCN1CCNCC1)CCC3	32561006	NBWOWNWRCRTHIY-UHFFFAOYSA-N	304.419	0.852	0	40	DCAB	
COC(=O)C(C)(C)NC(=O)c1ccc2c(c1)C(=O)N(C)C2=O	32816738	YVGONECIBQKRIT-UHFFFAOYSA-N	304.302	0.594	0	40	DCAB	
CN1N=C(C(=O)NCc2cccnc2-n2cccn2)CCC1=O	40514135	DKZJDHQNNURHPK-UHFFFAOYSA-N	312.333	0.492	0	40	DCAB	
C[C@H](CN1CCOCC1)NC(=O)c1cnc2ccccn2c1=O	47151271	ZBDCXTOWNQISRQ-GFCCVEGCSA-N	316.361	0.145	0	40	DCAB	
COc1ccccc1OCC(=O)NCc1nnc2n1CCC2	54904186	IQPHZFRFRHCRMH-UHFFFAOYSA-N	302.334	0.928	0	40	DCAB	
CC[C@H]1CCCCN1C(=O)CN1C(=O)NC2(CCOCC2)C1=O	57947335	MDHISPFOMVXCDQ-LBPRGKRZSA-N	323.393	0.879	0	40	DCAB	
COc1ncccc1CNC(=O)N(C)Cc1nnc2n1CCC2	65415633	IWTYLEFUSCNQLM-UHFFFAOYSA-N	316.365	0.970	0	40	DCAB	
COC(=O)c1cn(C)nc1S(=O)(=O)N1CCC[C@@H](C)C1	67245711	UNFPKCCSMSUCBX-SECBINFHSA-N	301.368	0.627	0	40	DCAB	
COC(=O)[C@H](C)NC(=O)[C@@H]1CSCN1C(=O)C(C)(C)C	69484458	WDUSCKZFBIHUQB-IUCAKERBSA-N	302.396	0.612	0	40	DCAB	
CCN1CCC[C@@H]1[C@@H]1CCCN1C(=O)CS(=O)(=O)CC	69843670	IRUZDODHHQGWPC-OLZOCXBDSA-N	302.440	0.896	0	40	DCAB	
C[C@H](OCc1ccccc1)C(=O)N1CCCN(CC(N)=O)CC1	71829305	SSNSRUQECGZWAP-AWEZNQCLSA-N	319.405	0.611	0	40	DCAB	
COc1c([C@H]2CCCN2CCCS(N)(=O)=O)c(C)nn1C	72253814	ANVZHRGSAUPWQB-LLVKDONJSA-N	316.427	0.553	0	40	DCAB	
CCCn1nc(C(=O)N2CCC[C@@H](n3cncn3)C2)ccc1=O	72272245	GXXVLZYDUCLWBT-GFCCVEGCSA-N	316.365	0.722	0	40	DCAB	
O=C(O)CCc1cncc([C@@H]2CN(c3ncccn3)CCO2)n1	72384585	PUABLJHHCPMYGE-ZDUSSCGKSA-N	315.333	0.862	0	40	DCAB	
Cc1cc(C)cc(OCCNC(=O)c2c[nH]c(=O)n(C)c2=O)c1	75172493	BPGDNTNSFOXYQA-UHFFFAOYSA-N	317.345	0.499	0	40	DCAB	
O=C1CN(C(=O)C2(O)Cc3ccccc3C2)CCN1C1CC1	95407105	KBRPTOXJJRSNSK-UHFFFAOYSA-N	300.358	0.350	0	40	DCAB	
O=C([C@H]1COC[C@H]2CN(CC3CCC3)C[C@H]21)N1CCOCC1	96040724	OFJXJFBRTFETKQ-OAGGEKHMSA-N	308.422	0.840	0	40	DCAB	
CC(=O)N1CCCC2(CCN(C(=O)[C@@H]3CSCN3)CC2)C1	96156898	CXEISCUNBSETOC-ZDUSSCGKSA-N	311.451	0.900	0	40	DCAB	
CCS(=O)(=O)NC[C@H]1CCC[C@]2(CCN(C(C)=O)C2)O1	96208397	KYASLLLYHUAHRJ-CHWSQXEVSA-N	304.412	0.486	0	40	DCAB	
CCN(CC)CCN1CCC(N2CCS(=O)(=O)CC2)CC1	97094642	FEOQVIJFROYJMU-UHFFFAOYSA-N	317.499	0.523	0	40	DCAB	
CC(C)[C@H](NC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)C(N)=O	101004529	PUMQJBXNRUZVRU-GVXVVHGQSA-N	323.393	0.178	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCC[C@@H](Oc3cccnn3)C2)c1	225458576	IONVQCKBTLBNHK-LLVKDONJSA-N	323.378	0.442	0	40	DCAB	
CCOCCCNC(=O)c1sc(NS(C)(=O)=O)nc1C	225878703	RXRUXCXKKSBVPS-UHFFFAOYSA-N	321.424	0.979	0	40	DCAB	
CNC(=O)[C@]1(C)CN(C(=O)c2ccc3c(c2)OCCO3)CCO1	257217811	DASXXISTYAQWHX-INIZCTEOSA-N	320.345	0.435	0	40	DCAB	
CN1CCN(C(=O)Cc2ccc(F)cc2)[C@H](C(=O)N(C)C)C1	257233722	GQLVMDYRLPWCHY-AWEZNQCLSA-N	307.369	0.599	0	40	DCAB	
OC1(CN2CCOC[C@H]2CCc2cnccn2)CCOCC1	257266244	MCCQRQSQBQGGGW-OAHLLOKOSA-N	307.394	0.652	0	40	DCAB	
CC[C@@H](NC(=O)c1cc(F)ccc1NS(C)(=O)=O)C(=O)O	262992429	SSWHSHGATFWBQA-SECBINFHSA-N	318.326	0.790	0	40	DCAB	
Cn1nccc1C(=O)N1C[C@H]2c3ccccc3S(=O)(=O)[C@H]2C1	306132664	LOQLRNCEHNHKAP-FZMZJTMJSA-N	317.370	0.816	0	40	DCAB	
CC(=O)N1C[C@@H]2CN(C3CCCCC3)CCN2[C@](C)(CO)C1	514288335	LZAWRUNLKWDHJG-IRXDYDNUSA-N	309.454	0.918	0	40	DCAB	biogenic,in-vitro
CCn1nncc1CNS(=O)(=O)Cc1ccc(C(=O)O)cc1	530149712	RDBSXYAFCSTFIB-UHFFFAOYSA-N	324.362	0.616	0	40	DCAB	
Cc1cccc(C)c1CS(=O)(=O)N1CCO[C@H](C(=O)O)C1	568201874	KVGVEUGCPARVLU-ZDUSSCGKSA-N	313.375	0.919	0	40	DCAB	
CCCNC(=O)CCCN1C[C@@H](CO)[C@H](c2cnn(C)c2)C1	569984859	DPYOTWMSCRJOBD-GJZGRUSLSA-N	308.426	0.734	0	40	DCAB	
Cc1nc(/C=C/C(=O)N2C[C@H](CC(=O)N(C)C)[C@@H](O)C2)cs1	585290370	QPGPJCOOZCDSQR-JQBPPHQNSA-N	323.418	0.762	0	40	DCAB	
CCCN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)/C=C/c1ccnn1C	643551058	GNQNTNMJTNZUTG-BACCUPQASA-N	323.393	0.040	0	40	DCAB	
COCc1ccc(C(=O)NC[C@@H]2COC[C@@H](OC)[C@H]2O)cc1	643585344	BAERULIZXZYAPP-KFWWJZLASA-N	309.362	0.585	0	40	DCAB	
COCCN[C@H]1CSC2(C1)CN(C(=O)c1cnc(C)nc1)C2	2056224221	MGHIOGZWOFQZFC-CYBMUJFWSA-N	322.434	0.721	0	40	DCAB	
Cc1cccc(N([C@@H]2CCS(=O)(=O)C2)S(C)(=O)=O)c1	4852315	JWLZXMFQMKJPDF-GFCCVEGCSA-N	303.405	0.948	0	40	DCAB	
COC[C@@H](C)NS(=O)(=O)c1cc(NC(C)=O)ccc1OC	8262399	YFDGSNKZIHSRDC-SECBINFHSA-N	316.379	0.967	0	40	DCAB	
Cc1nc(N2CCC[C@@H](NC(=O)[C@@H]3CCCO3)C2)[nH]c(=O)c1C	12743173	LECMQEFOWNFSOX-OLZOCXBDSA-N	320.393	0.651	0	40	DCAB	
O=c1cc(CO)oc(CN2CCN(c3ccccn3)CC2)c1O	13060100	YTNDTWPIXUHQMB-UHFFFAOYSA-N	317.345	0.555	0	40	DCAB	
CCc1c(C(=O)N2CCOCC2)cnn1-c1ccc(OC)nn1	24487755	FCCKPZYXNGCXIY-UHFFFAOYSA-N	317.349	0.706	0	40	DCAB	
COC(=O)C[C@@H]1C(=O)NCCN1C(=O)Cc1ccc(OC)cc1	25033543	KFUFMOZIAFVCHL-CYBMUJFWSA-N	320.345	0.128	0	40	DCAB	
C[C@@H](NC(=O)Cn1nnc2ccccc2c1=O)[C@@H]1CCCO1	27881620	ZTHIZTQIQYMDCV-MFKMUULPSA-N	302.334	0.475	0	40	DCAB	
C[C@@H]1C[C@@H]1C(=O)NCCC(=O)N1CCN(c2nccs2)CC1	31537496	AAOXOMDJANNKQZ-NEPJUHHUSA-N	322.434	0.954	0	40	DCAB	
Cc1cc(C)n2ncc(-c3noc(C(=O)NCCO)n3)c2n1	32091786	NKEBNKCTWQYPMY-UHFFFAOYSA-N	302.294	0.118	0	40	DCAB	
O=C([C@H]1COCCO1)N1CCC[C@H]1c1nnc2ccccn12	32821447	VSLLSAMKUSPEKF-NWDGAFQWSA-N	302.334	0.808	0	40	DCAB	
C[C@@H](C(=O)NCC1(N2CCOCC2)CCCCC1)n1cncn1	44576758	AHWDRIIRRLTCKV-AWEZNQCLSA-N	321.425	0.990	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H]1C(=O)NCCCN1CCCCC1	44893762	AHSDECBLPYFJNW-CYBMUJFWSA-N	317.455	0.403	0	40	DCAB	
O=C(NC[C@@H]1Cc2ccccc2O1)N[C@@H]1CCS(=O)(=O)C1	47594978	OPGXQRKGEGHZBQ-NEPJUHHUSA-N	310.375	0.476	0	40	DCAB	
CC[C@H]1CN(C(=O)Cc2ccc(-n3cnnn3)cc2)CCO1	48137806	XRRFFDSCXMTUJX-AWEZNQCLSA-N	301.350	0.842	0	40	DCAB	
CN(Cn1cc(Br)cn1)[C@@H]1CCS(=O)(=O)C1	49319972	KPUGULLRSPBXKS-SECBINFHSA-N	308.201	0.722	0	40	DCAB	
CN(CC(N)=O)CC(=O)Nc1ccnn1Cc1cccs1	51827474	PXFYYTQWWCIVIX-UHFFFAOYSA-N	307.379	0.349	0	40	DCAB	
CCN1CCN(C(=O)c2nn(C)cc2Br)CC1	55009899	WAZAZDYOSFWQSD-UHFFFAOYSA-N	301.188	0.960	0	40	DCAB	
CCNC(=O)NC(=O)[C@@H](C)NC[C@H]1COc2ccccc2O1	58123484	IYACIWIUSQADGQ-MNOVXSKESA-N	307.350	0.650	0	40	DCAB	
COC(=O)[C@H](C)NC(=O)c1cc(C)ccc1NS(C)(=O)=O	69440072	UZRAEZJOGVZVBB-VIFPVBQESA-N	314.363	0.658	0	40	DCAB	
CCOc1cc(C)nc(N2CCN(C(=O)[C@H]3CCOC3)CC2)n1	69513818	AVNMQZLISRKBFI-ZDUSSCGKSA-N	320.393	0.869	0	40	DCAB	
CC(=O)N1CCC[C@H]1[C@@H]1CCCN1CCCS(C)(=O)=O	69924116	JSTBYRSMTWHRHU-KBPBESRZSA-N	302.440	0.896	0	40	DCAB	
CCNC(=O)[C@H]1CCCN1S(=O)(=O)c1sc(=O)[nH]c1C	71922158	KGEJAMXVSCQAQH-MRVPVSSYSA-N	319.408	0.034	0	40	DCAB	
COc1c([C@@H]2CCCN2CCN2C(=O)CNC2=O)c(C)nn1C	72253749	VZQLMBWGTLAZHV-NSHDSACASA-N	321.381	0.426	0	40	DCAB	
COC(=O)c1ccc(S(=O)(=O)NC[C@@H](C)N(C)C)s1	72272672	KNHSBIIGCVQKHU-MRVPVSSYSA-N	306.409	0.763	0	40	DCAB	
CC(=O)N1CCN(c2cc([C@H]3COCCN3)nc(C)n2)CC1	72366308	GKIOCLPBVMSHLK-CQSZACIVSA-N	305.382	0.114	0	40	DCAB	
C[C@H](C(=O)N1CCN(CCO)CC1)c1ccc2c(c1)OCCO2	75604560	ZQMQPIXOBCTGAT-ZDUSSCGKSA-N	320.389	0.698	0	40	DCAB	
CC(C)CCNC(=O)C1CCN(CCS(N)(=O)=O)CC1	77267006	ZLUHVOCGSBGECW-UHFFFAOYSA-N	305.444	0.149	0	40	DCAB	
NC(=O)c1cccc(C(=O)N2CCN([C@H]3CCC[C@H]3O)CC2)c1	84364151	AWSMWFULVFWJMK-LSDHHAIUSA-N	317.389	0.457	0	40	DCAB	
O=C1NCCC[C@H]1NS(=O)(=O)N1CCc2ccccc2C1	84582007	GLRUZFXPLPRRDY-CYBMUJFWSA-N	309.391	0.158	0	40	DCAB	
Cc1noc([C@@H]2C[C@H]3OCC[C@H]3N(S(=O)(=O)N(C)C)C2)n1	96038932	WTSUVAVOGUJMCD-GMTAPVOTSA-N	316.383	0.131	0	40	DCAB	
O=C(c1ccccn1)N1C[C@H]2CN(C(=O)c3cnccn3)C[C@H]2C1	96053973	WCHBPIBPICBXPT-BETUJISGSA-N	323.356	0.716	0	40	DCAB	
Cc1cc(N2CCOCC2)nc(CNC(=O)c2cnccn2)n1	96120916	BSOKFWNBOUQCQZ-UHFFFAOYSA-N	314.349	0.342	0	40	DCAB	
C[C@H](O)CN1CCN([C@H](C)C(=O)NCC(F)(F)F)C[C@@H]1C	106908701	ZLIBFPUUMJCMMN-GARJFASQSA-N	311.348	0.440	0	40	DCAB	
CCNS(=O)(=O)c1cc(C(=O)O)ccc1NCCOC	217409691	KJFWJJGRHMZFRP-UHFFFAOYSA-N	302.352	0.741	0	40	DCAB	
COc1nccnc1O[C@@H]1CCCN(C(=O)N2CCNC2=O)C1	225496383	UKCLSMYVVHZUGX-SNVBAGLBSA-N	321.337	0.474	0	40	DCAB	
Cc1n[nH]cc1-c1nccnc1C[C@H]1CCN(S(C)(=O)=O)C1	257201919	AJQFBTSKJXUKCB-LLVKDONJSA-N	321.406	0.999	0	40	DCAB	
CNc1cc(N2CCC[C@@](O)(CNC(=O)C3CC3)C2)ncn1	257211098	BXMMMILUUXFFPK-OAHLLOKOSA-N	305.382	0.376	0	40	DCAB	
CNC(=O)[C@H]1CN(C(=O)CCc2nc3ccccc3[nH]2)CCN1	257221603	DPVBMLGAHKLVQA-CYBMUJFWSA-N	315.377	0.042	0	40	DCAB	
CNC(=O)[C@]1(C)CN(C(=O)c2ccnc(NC(C)=O)c2)CCO1	257268797	MNFYYOGALKLSCP-HNNXBMFYSA-N	320.349	0.017	0	40	DCAB	
CNC(=O)[C@@H]1CN(C)CCN(C(=O)CCc2ccc(F)cc2)C1	257294263	QTHLHCGDHPFGQF-CQSZACIVSA-N	321.396	0.895	0	40	DCAB	
Cc1cnn(C)c1S(=O)(=O)NC[C@H](C(=O)O)c1ccccc1	569443517	XVWBTIZGOQCJKX-LBPRGKRZSA-N	323.374	0.875	0	40	DCAB	
O=C(C[C@@H]1C[C@H]2CN(C(=O)c3csnn3)C[C@H]2O1)N1CCC1	585109275	FWLSNWFRMOYFLK-JBLDHEPKSA-N	322.390	0.390	0	40	DCAB	
O=C(Cc1cnc[nH]1)N1CC[C@](O)(COc2ccccc2)C1	585276906	KJCDVNZWNSMNSO-MRXNPFEDSA-N	301.346	0.995	0	40	DCAB	
CN(Cc1ccc2c(c1)OCCO2)C[C@@H]1COC[C@@H](O)[C@H]1O	643585912	BSDZCFGSNOEOQP-IOASZLSFSA-N	309.362	0.258	0	40	DCAB	
Cc1ncnc(C(=O)N2CCC3(CC2)CNC(=O)CO3)c1C	1147068007	XDXVCUKFQSVNJC-UHFFFAOYSA-N	304.350	0.215	0	40	DCAB	
COCCN1C[C@@H]2CN(C(=O)C3CC(F)(F)C3)C[C@@H]2C1=O	1565555923	SCKMQYDUAOGWDP-MNOVXSKESA-N	302.321	0.595	0	40	DCAB	
O=C([C@@H]1CN(Cc2ccccn2)CCO1)N1CCSCC1	1888834282	UDADEGPIBDOTEQ-AWEZNQCLSA-N	307.419	0.858	0	40	DCAB	
CCn1ccc(C(=O)N2CC[C@H]3COCC(=O)N(C)[C@H]3C2)n1	2037984518	DIMJZXPREKTHFR-AAEUAGOBSA-N	306.366	0.222	0	40	DCAB	
COCCNC(=O)[C@@H]1CCc2c(C(=O)N3CCC3)ncn2C1	2055718026	WNBIFTHJVNGSGW-LLVKDONJSA-N	306.366	0.054	0	40	DCAB	
CNC(=O)[C@@H]1C[C@@]2(CO1)CN(Cc1ccc(OC)cc1)CCO2	2056226178	MHICVUKNTXUMLX-RDJZCZTQSA-N	320.389	0.801	0	40	DCAB	
COc1cnc(O[C@@H]2CCN(c3nccc(N(C)C)n3)C2)nc1	2087128238	LECVQNBNKZAXFL-LLVKDONJSA-N	316.365	0.999	0	40	DCAB	
CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2cnn(C)c2C)C1	2733745	WYYHCYHJBQFQBG-NSHDSACASA-N	314.411	0.265	0	40	DCAB	
NS(=O)(=O)c1ccc(NC(=O)CSc2cn[nH]n2)cc1	4386607	ZBLTZBAGKANPKG-UHFFFAOYSA-N	313.364	0.183	0	40	DCAB	
N[C@@H](Cc1ccc(O)cc1I)C(=O)O	6092093	BMBZSHPNHVPCNG-QMMMGPOBSA-N	307.087	0.951	0	40	DCAB	
COC(=O)[C@@H]1CN(C(=O)Nc2ccccc2)CCN1C(C)=O	6131124	ZHKQZLCDABKGII-ZDUSSCGKSA-N	305.334	0.924	0	40	DCAB	biogenic,in-vitro
O=C(Cn1cnnn1)Nc1cccc(Cl)c1N1CCOCC1	12543522	NXHVDKMSFKFESI-UHFFFAOYSA-N	322.756	0.802	0	40	DCAB	
CCCCCN1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C	17193834	GULREXMAIJNIBN-UHFFFAOYSA-N	305.382	0.834	0	40	DCAB	
NS(=O)(=O)Cc1ccc(CNC(=O)c2ccc(=O)[nH]c2)cc1	21972520	YNJKACDHDHTSRA-UHFFFAOYSA-N	321.358	0.093	0	40	DCAB	
CC(C)C[C@@H](CNC(=O)c1ccc(O)nn1)N1CCOCC1	22969867	QZHHEFIKPLOJSM-LBPRGKRZSA-N	308.382	0.659	0	40	DCAB	
O=C(c1cccnc1-n1cncn1)N1CCC2(CC1)OCCO2	24998329	NDTLLPZASZIKSM-UHFFFAOYSA-N	315.333	0.641	0	40	DCAB	
CSCC[C@H](N)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	27744102	PESQCPHRXOFIPX-NWDGAFQWSA-N	312.391	0.585	0	40	DCAB	endogenous,in-man
CC1(C)NC(=O)N(CCN2CCN(c3nccs3)CC2)C1=O	28082123	KRVCJXZCQVRMEY-UHFFFAOYSA-N	323.422	0.596	0	40	DCAB	
Cn1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)cc1C(N)=O	28196097	WLXZLWSOLASMFB-UHFFFAOYSA-N	323.330	0.623	0	40	DCAB	
Cc1nn(C)c2c(N3CCN(C(=O)C4CC4)CC3)ncnc12	28557325	CEUUWPAKISNVPN-UHFFFAOYSA-N	300.366	0.730	0	40	DCAB	
CC(C)[C@H](C(=O)NC(N)=O)n1nnc(-c2cccc(F)c2)n1	31734236	ISUNNSAXVZCBNT-SNVBAGLBSA-N	306.301	0.871	0	40	DCAB	
COC(=O)CCNC(=O)Cc1nn(C)c(=O)c2ccccc12	32989291	RVYRQGSWGWWNDB-UHFFFAOYSA-N	303.318	0.155	0	40	DCAB	
Nn1c(SCC(=O)N2CCOCC2)nnc1-c1ccccc1	40924949	JONHZUSLYZJNEK-UHFFFAOYSA-N	319.390	0.610	0	40	DCAB	
NS(=O)(=O)N1CCN(Cc2ccc(F)cc2Cl)CC1	42634016	ZYAMTNZNXOMHIV-UHFFFAOYSA-N	307.778	0.800	0	40	DCAB	
CC(C)CNC(=O)[C@@H]1CCCN(C(=O)CCn2cncn2)C1	46974162	QZJHSWIKRCTDOG-CYBMUJFWSA-N	307.398	0.679	0	40	DCAB	
COc1cccc(C(=O)NCCNC(=O)c2ccnc(C)n2)c1	48290982	ACMWZGDPMMYRBF-UHFFFAOYSA-N	314.345	0.953	0	40	DCAB	
Cn1nc(C(=O)N2CCN(CC(F)(F)F)CC2)ccc1=O	54371950	MGPKEJPCDCDSPS-UHFFFAOYSA-N	304.272	0.100	0	40	DCAB	
O=C1CN(C(=O)C2CCN(Cc3ccccc3)CC2)CCN1	57139043	BAZOPJMJBQGYMN-UHFFFAOYSA-N	301.390	0.857	0	40	DCAB	
CN1CCCN(C(=O)Cc2csc(N3CCCC3=O)n2)CC1	61197384	TXGAWVDOUZFBNQ-UHFFFAOYSA-N	322.434	0.977	0	40	DCAB	
Cc1nc2n(n1)C[C@@H](NC[C@H](O)CN1CCC(C)CC1)CC2	69893002	FWUIGUWZQOSWNL-GJZGRUSLSA-N	307.442	0.584	0	40	DCAB	
COc1cccc(CC(=O)N2CCN([C@@H]3CCOC3=O)CC2)c1	71832822	AMYMJIOAQVCFMH-OAHLLOKOSA-N	318.373	0.697	0	40	DCAB	
CN1C(=O)CO[C@@H](C(=O)N2CCOCC2)[C@H]1c1cccc(F)c1	72241696	LZZIJJSRWFKBKG-HUUCEWRRSA-N	322.336	0.583	0	40	DCAB	
Cc1n[nH]c([C@H]2CN(C(=O)Cc3c(C)nn(C)c3C)CCO2)n1	76045161	VWEMTSUTIMNJJK-CYBMUJFWSA-N	318.381	0.606	0	40	DCAB	
COC(=O)C[C@H]1C(=O)NCCN1CCC(=O)c1ccccc1	95992416	HRKWSJZKFDEXBK-ZDUSSCGKSA-N	304.346	0.623	0	40	DCAB	
CNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3cccn3C)C[C@H]2N1C(C)C	96054235	YPIJXHULMBPPSP-AEGPPILISA-N	318.421	0.694	0	40	DCAB	
CN1C[C@@H]2[C@H](C1)c1nc(NCC3CC3)ncc1CS2(=O)=O	96251931	PHUCIALLEUWZQR-NWDGAFQWSA-N	308.407	0.625	0	40	DCAB	
Cc1nc2nc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)nn2c(O)c1C	102815321	DNCGEIFVMKTVRJ-AOOOYVTPSA-N	313.317	0.902	0	40	DCAB	
Cn1nccc1CN1CCC2(CC(NS(=O)(=O)C3CC3)C2)C1	108526542	KEXSPFUWIVLBCN-UHFFFAOYSA-N	324.450	0.856	0	40	DCAB	
CS(=O)(=O)N1CCO[C@H]2CCN(C(=O)CC3CC3)C[C@@H]21	108535958	SGTLSJBKZWZLIY-RYUDHWBXSA-N	302.396	0.048	0	40	DCAB	
COC[C@@H](NC(=O)NC[C@@H]1CN(C)CCN1C)c1ccco1	110655118	RAIYGHWSSBTNFB-CHWSQXEVSA-N	310.398	0.512	0	40	DCAB	
CCOC(=O)[C@]1(N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(F)cc1	218435281	RSPYTXSSTGQENQ-GMXVVIOVSA-N	301.339	0.597	0	40	DCAB	
CN(C)Cc1c(C(=O)O)[nH]c(=O)n(-c2ccccc2Cl)c1=O	222663858	MYFPIVBECDMIPG-UHFFFAOYSA-N	323.736	0.939	0	40	DCAB	
O=C(CNS(=O)(=O)c1ccc(F)cc1)NC[C@@H]1CCCO1	243549848	OJQVSUGKOYBYNS-NSHDSACASA-N	316.354	0.399	0	40	DCAB	
CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)[C@]1(N)CO	252516105	QCSIBHHRBPDCHR-GMTAPVOTSA-N	320.208	0.649	0	40	DCAB	
O=C1CO[C@H]2CCN(C(=O)CCc3ccccc3F)C[C@@H]2N1	257204186	ATLBGFPFVWNORP-KBPBESRZSA-N	306.337	0.874	0	40	DCAB	
CN(C)C[C@@]1(O)CCN(C(=O)c2cc(C(F)(F)F)n(C)n2)C1	257310145	UDVQKERCHAJJPI-LBPRGKRZSA-N	320.315	0.578	0	40	DCAB	
CC(C)C(=O)N1CC2(C1)OCC[C@@H]2COCC(=O)N1CCCC1	306125676	CXNSRPREICZUAU-CQSZACIVSA-N	324.421	0.899	0	40	DCAB	
CCOc1cccc(CCC(=O)N[C@H]2CCC(=O)NC2=O)c1	528868608	RAHSCWVDEHFIGX-ZDUSSCGKSA-N	304.346	0.939	0	40	DCAB	
COC[C@@H]1CN(C(=O)c2cnn(C)c2)CC12CCN(C)CC2	585103628	QBWRIMQOSJLDIE-AWEZNQCLSA-N	306.410	0.851	0	40	DCAB	
Cc1cccc(OCC(=O)N2CC(N3C(=O)[C@H]4C[C@@H]4C3=O)C2)c1	585386684	HFCDSIAOSMWATB-KBPBESRZSA-N	314.341	0.590	0	40	DCAB	
Cc1ncsc1C(=O)N1CC[C@]2(COCC(=O)N(C)C2)C1	2037985432	JRCYVMRKNLFYME-CQSZACIVSA-N	309.391	0.772	0	40	DCAB	
O=C1CC(C(=O)N2CC[C@H]3C[C@]32C(=O)N2CCCC2)=CC=N1	2056225223	ITXGIXMLYTXGSX-BLLLJJGKSA-N	301.346	0.527	0	40	DCAB	
Cc1ccc(C(=O)NC[C@H]([C@H]2CCOC2)N2CCOCC2)cn1	42394273	SNHPIGZEFRWENE-JKSUJKDBSA-N	319.405	0.857	0	40	DCAB	
O=C(NC[C@H]1COc2ccccc2O1)C(=O)Nc1ccn[nH]1	61717898	STNIDKVYPQVGMY-VIFPVBQESA-N	302.290	0.304	0	40	DCAB	
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4096337	GZSDZJZIZBGBON-YRDUFCKGSA-N	318.410	0.264	0	40	DCAB	biogenic,in-vitro
CCN1CCC[C@H]1CNC(=O)CN1C(=O)CC2(CCCC2)C1=O	95475558	MIBSWAADOZIXOU-ZDUSSCGKSA-N	321.421	0.906	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)Nc2ccc[nH]c2=O)cc1	58277421	JJUFRNLGGCNGDV-UHFFFAOYSA-N	307.331	0.535	0	40	DCAB	
C[C@@H](CN1CCOCC1)NC(=O)c1cnn(C)c1-n1cccc1	44940309	YPEVIEPLTOBFEE-ZDUSSCGKSA-N	317.393	0.661	0	40	DCAB	
Cc1cnc(C(=O)N2C[C@H]3CC[C@H]2[C@@H]3OCCN(C)C)cn1	104818331	DUGZKOIVWFCRLX-VHDGCEQUSA-N	304.394	0.966	0	40	DCAB	
O=C(O)c1ccc(CCNC(=O)[C@@H]2CCS(=O)(=O)C2)cc1	36908882	BCRNFLCUEHHUEN-GFCCVEGCSA-N	311.359	0.478	0	40	DCAB	
CC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)N1CCCN(c2ncccn2)CC1	71282792	PBWBEQRKDUJXGR-VXGBXAGGSA-N	318.377	0.872	0	40	DCAB	
COc1cccc(CN2C(=S)N[C@H]3CS(=O)(=O)C[C@H]32)c1	13626372	UNZRSVYPDIXITB-NWDGAFQWSA-N	312.416	0.551	0	40	DCAB	
O=C(CNC(=O)c1cnccn1)Nc1ccc2occc(=O)c2c1	72402581	ZCJOLRKTRJCADJ-UHFFFAOYSA-N	324.296	0.952	0	40	DCAB	
CCNC(=O)NC(=O)Cn1cnc2ccc(Cl)cc2c1=O	5253676	CKKVNDCPVKALCU-UHFFFAOYSA-N	308.725	0.896	0	40	DCAB	
CC(=O)N[C@H](C)C(=O)N1CCC(Nc2ccc(C)nn2)CC1	71863517	ZMKZDYHJHMKPAX-LLVKDONJSA-N	305.382	0.713	0	40	DCAB	
CCCCNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)o1	22317085	FPQXMTVNSRNIEM-UHFFFAOYSA-N	316.379	0.830	0	40	DCAB	
CCCc1n[nH]c([C@H]2CN(Cc3nnnn3C3CC3)CCO2)n1	84759018	IBMHEWLVDMPZFY-LLVKDONJSA-N	318.385	0.652	0	40	DCAB	
CCc1nnc(Cn2nnc3c(cnn3-c3ccccc3)c2=O)o1	89296280	OFGWJWSUPJSHBX-UHFFFAOYSA-N	323.316	0.971	0	40	DCAB	
CC(C)OC(=O)CCNS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1	89936751	XCBGHDXVURLJKC-GHMZBOCLSA-N	308.400	0.272	0	40	DCAB	
CC[C@@H]1C(=O)NCCN1C(=O)c1ccc2c(c1)[nH]c(=O)n2C	89948223	ZJZLVTBZFCRMAD-LLVKDONJSA-N	302.334	0.217	0	40	DCAB	
NC(=O)[C@@H]1CCC[C@@H]1NC(=O)CCS(=O)(=O)C1CCCC1	76042303	QCEHHIJMKSNHTM-NEPJUHHUSA-N	316.423	0.504	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H](n2nnn(-c3ccccc3)c2=O)C1	72341966	XUQKWJJDQNJQKH-GFCCVEGCSA-N	323.378	0.026	0	40	DCAB	
COC[C@H](C)NC(=O)[C@@H](C)NS(=O)(=O)c1ccc(F)cc1	72532901	BSJJCUWSJQMJJN-VHSXEESVSA-N	318.370	0.644	0	40	DCAB	
COc1cccc(CO[C@H](C)C(=O)N(C)Cc2nnn[nH]2)c1	78914747	BJWLYOAWQRDRLW-SNVBAGLBSA-N	305.338	0.772	0	40	DCAB	
COCCNC(=O)[C@H]1C[C@@H]2CCN(Cc3ccncc3)C[C@H]2O1	96042705	QCFRDHBKKPXHJG-ARFHVFGLSA-N	319.405	0.824	0	40	DCAB	
O=S(=O)(NC[C@]12COC[C@H]1CN(c1ncccn1)C2)C1CC1	96206753	ASKUQAGIIFEWJX-RISCZKNCSA-N	324.406	0.011	0	40	DCAB	
Cn1cc(CN2CC[C@@H]3[C@@H]2CCN3C(=O)N2CCOCC2)cn1	96064002	OCWSBHUUUWYQAC-LSDHHAIUSA-N	319.409	0.521	0	40	DCAB	
CC(=O)N1CC[C@@H]2NS(=O)(=O)c3ccccc3O[C@H]2CC1	96145682	ZMGBXNPHSVWXSC-RYUDHWBXSA-N	310.375	0.737	0	40	DCAB	
Cc1ncsc1C(=O)NC[C@@]1(O)CCN(c2ncccn2)C1	257315762	VCRDANIGTXDMPV-AWEZNQCLSA-N	319.390	0.613	0	40	DCAB	
CNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)c2ncccc2C)C1	257316748	VGVAFNRCZBYGCV-ZDUSSCGKSA-N	318.377	0.057	0	40	DCAB	
COc1ccccc1CN1CCN(C(C)=O)C[C@H](C(N)=O)C1	257217209	CYACTIPNAJSHCO-CQSZACIVSA-N	305.378	0.461	0	40	DCAB	
CCOC[C@@H]1Cc2c(ncn2C)CN1C(=O)c1ccn(C)n1	585094922	UMHVYFMZPFCOQF-NSHDSACASA-N	303.366	0.757	0	40	DCAB	
Cc1cc(C(=O)NC[C@@H]2COC[C@@H](O)[C@H]2O)c2ccccc2n1	585284286	GXTFNEQEACJTRY-LYRGGWFBSA-N	316.357	0.641	0	40	DCAB	
COC(=O)c1cccc(N2C(=O)C[C@@H]3CS(=O)(=O)C[C@H]32)c1	32912394	OUARLAIHPNFTGS-ZYHUDNBSSA-N	309.343	0.623	0	40	DCAB	
CC(C)N1C(=O)N[C@@]2(CCN(Cc3noc(C4CC4)n3)C2)C1=O	84597419	GGUBDCSQPQXFEJ-OAHLLOKOSA-N	319.365	0.852	0	40	DCAB	
O=C(CC[C@@H]1NC(=O)NC1=O)N[C@H]1CCOc2ccccc21	97922868	CBXPBIIOUKOUCP-QWRGUYRKSA-N	303.318	0.615	0	40	DCAB	
COC(=O)[C@]1(C)N[C@H](c2ccccc2F)[C@H]2C(=O)N(C)C(=O)[C@@H]21	19460641	LTCQVMPLFLONCN-XSUJLISDSA-N	320.320	0.633	0	40	DCAB	
CN(C(=O)Cc1ccc2ccccc2c1)[C@@H]1COC[C@@H](O)[C@H]1O	643551162	LDUDICDNRWIAKQ-NUJGCVRESA-N	315.369	0.961	0	40	DCAB	
O=C(NC1CC1)[C@H]1CN(c2nccc(C(F)(F)F)n2)CCO1	1889065421	RZVMBTPZZIBBEY-SECBINFHSA-N	316.283	0.979	0	40	DCAB	
COc1nccnc1N1CCC[C@H](NS(=O)(=O)C2CC2)C1	1889109975	HJHQRUUBNFYFFC-JTQLQIEISA-N	312.395	0.536	0	40	DCAB	
CC[C@@H](C)NC(=O)C(=O)NCc1n[nH]c(=O)c2ccccc12	9623301	VCDOHJVXKGBZLI-SECBINFHSA-N	302.334	0.454	0	40	DCAB	
O=C(NCC(=O)N1CCCC1)C(=O)Nc1cccc2[nH]ccc12	32101959	VGYYKQJMEIXULV-UHFFFAOYSA-N	314.345	0.845	0	40	DCAB	
CC(=O)Nc1cccc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)c1	32780642	IXTIJDRPPCKREZ-ZDUSSCGKSA-N	310.375	0.904	0	40	DCAB	
FC(F)(F)CN1CC[C@H](CNc2ccc3nnnn3n2)C1	52412868	NWZKQSDPKLEAEW-MRVPVSSYSA-N	301.276	0.815	0	40	DCAB	
O=C(Cn1cccnc1=O)Nc1ccc(N2CCOCC2)nc1	32925392	HAWQPVQLYXJSIS-UHFFFAOYSA-N	315.333	0.114	0	40	DCAB	
C[C@@H](Sc1n[nH]c(=O)[nH]c1=O)C(=O)Nc1ccc(F)cc1	115612	MTYLPHNWVRTVTB-ZCFIWIBFSA-N	310.310	0.717	0	40	DCAB	
O=C1[C@H]2ON3CCOC[C@@H]3[C@H]2C(=O)N1c1ccc(Cl)cc1	12338616	XYHVDHOGTZELOX-UTUOFQBUSA-N	308.721	0.844	0	40	DCAB	
O=C(CNc1ccc(F)c(F)c1F)N[C@H]1CCS(=O)(=O)C1	22907377	VCCZTJBYCXDOCY-ZETCQYMHSA-N	322.308	0.819	0	40	DCAB	
C[C@@H](Cn1cccn1)NC(=O)[C@H]1CCCCN1S(C)(=O)=O	42502322	PNGGJRLKWUQPMF-NWDGAFQWSA-N	314.411	0.202	0	40	DCAB	
COc1ccc(OC[C@@H](O)CN2C(=O)[C@H]3CCCN3C2=O)cc1	24719725	MWDWDGIFPDJWSM-SMDDNHRTSA-N	320.345	0.862	0	40	DCAB	
CCn1cc(Nc2nc(N)nc3c2nc(C)n3C)c(C(N)=O)n1	57279163	JCRGMMBLTCWWTJ-UHFFFAOYSA-N	315.341	0.313	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc(=O)n(CC(=O)c2cccn2C)c1	26021178	RXKLXBGUWMPYNK-UHFFFAOYSA-N	323.374	0.320	0	40	DCAB	
CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccccc1NCCO	9162711	JTSQJWQDQWUFIP-SNVBAGLBSA-N	323.349	0.482	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CCCN(C[C@@H]2CCCO2)CC1	48250997	GVIKTDBCMOIFEO-AWEZNQCLSA-N	319.471	0.760	0	40	DCAB	
C[C@H]1CN(C(=O)CN2CCN(c3nccs3)CC2)CCO1	44894434	DSWGBTLKOBXDHT-LBPRGKRZSA-N	310.423	0.512	0	40	DCAB	
Cc1cc(C)n2nc(C(=O)N[C@H](C)CN3CCOCC3)nc2n1	44943505	NOALOTFFIAHWSR-LLVKDONJSA-N	318.381	0.192	0	40	DCAB	
Cc1ccc(C)c(NC(=O)CN2CCN3C(=O)NC(=O)[C@H]3C2)c1	95407437	RWYBMOJVJPNZAH-CYBMUJFWSA-N	316.361	0.478	0	40	DCAB	
CN1CCN(C(=O)NCCOc2ccc3c(c2)OCO3)CC1	65439776	KDLITEFFEZDDMC-UHFFFAOYSA-N	307.350	0.751	0	40	DCAB	
O=C1NC2=C(C(=O)N(CCO)C2)[C@@H](c2ccccc2Cl)N1	7778820	JTOXYCCJQWQGEL-GFCCVEGCSA-N	307.737	0.783	0	40	DCAB	
COCCCNC(=O)CN(C)[C@H]1CCCN(c2cccnn2)C1	71877471	MQHLJRRLOZFWMG-AWEZNQCLSA-N	321.425	0.530	0	40	DCAB	
CC1(CNC(=O)CCn2cnc3sccc3c2=O)OCCO1	95432298	DGYKQWMBAIQHRR-UHFFFAOYSA-N	323.374	0.727	0	40	DCAB	
C[C@H]1C[C@H](C(=O)N2CCN(C(=O)c3ccco3)CC2)CC(=O)N1	95468810	LXFNSLNOLZLHKA-RYUDHWBXSA-N	319.361	0.479	0	40	DCAB	
Cc1cc(CNC(=O)N2CCCN(S(C)(=O)=O)CC2)no1	95955027	AKOWORZCUVWGSM-UHFFFAOYSA-N	316.383	0.160	0	40	DCAB	
Cc1cccc2c(=O)n(CC(=O)NC[C@H]3CCCN3C)cnc12	95955528	OQIQIVNTVQFURW-CYBMUJFWSA-N	314.389	0.915	0	40	DCAB	
NC(=O)[C@H](NCC1CCN(CCO)CC1)c1ccc(F)cc1	75602799	FCPRHHLDGNGXDN-OAHLLOKOSA-N	309.385	0.646	0	40	DCAB	
O=C(CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)NC[C@@H]1CCCO1	408688791	XNWZLNMRTFHSRB-NARNDRFESA-N	306.362	0.313	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCCCO)cc1C(=O)NC(C)C	408597203	UDQSBHSTNYDEAF-UHFFFAOYSA-N	314.407	0.794	0	40	DCAB	
COC(=O)C1(CNC(=O)[C@@H]2COc3ccc(O)cc3O2)CC1	521396366	QVWDOZVDEBHBJD-LBPRGKRZSA-N	307.302	0.601	0	40	DCAB	
CN1CC(=O)N(CC(=O)NC2(c3cccc(F)c3)CC2)C1=O	128526640	QIPRFPVFKKCQOX-UHFFFAOYSA-N	305.309	0.825	0	40	DCAB	
C[C@@]1(C(N)=O)CN(C(=O)CCN2CCc3ccccc32)CCO1	72378236	RCEQRDVUDUKPCP-KRWDZBQOSA-N	317.389	0.542	0	40	DCAB	
CC(=O)N1CCC(O)(CN2CCC(c3noc(C)n3)CC2)CC1	72367445	YVASGPIEGTVOET-UHFFFAOYSA-N	322.409	0.931	0	40	DCAB	
O=C(NCc1cccs1)c1n[nH]c2c1CS(=O)(=O)CC2	41120923	HMAMOGKKXMCAPO-UHFFFAOYSA-N	311.388	0.872	0	40	DCAB	
CCCCN(C)S(=O)(=O)NCc1cccnc1-n1cncn1	40105119	FHKHGRZJWWVOMR-UHFFFAOYSA-N	324.410	0.729	0	40	DCAB	
NC(=O)[C@H]1CCC[C@H]1NS(=O)(=O)c1ccc(C(=O)O)cc1	225587211	GHUVTELTVUTTNA-WDEREUQCSA-N	312.347	0.317	0	40	DCAB	
CN(C)C[C@@H]1CO[C@@]2(COCCN(Cc3cnn(C)c3)C2)C1	96051927	LJURODQWSGUGTF-ZBFHGGJFSA-N	308.426	0.589	0	40	DCAB	
CN(C)C(=O)CN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1nccs1	96056536	CVIPVELSDUWEQA-VXGBXAGGSA-N	322.434	0.797	0	40	DCAB	
Cn1cc(C(=O)N[C@@H]2CN(CC3CC3)[C@@H]3CCCO[C@H]23)cn1	96185924	JIBPPXJPPUBXQQ-RBSFLKMASA-N	304.394	0.792	0	40	DCAB	
CO[C@H](C)CCNC(=O)N[C@@H]1CCN(CC(F)(F)F)C1=O	95395474	BXHLDQPGYXWRPA-RKDXNWHRSA-N	311.304	0.874	0	40	DCAB	
CS(=O)(=O)N1CCn2cc(CNC(=O)C3CCC3)nc2C1	96197439	OKKTZDPVIGDGDV-UHFFFAOYSA-N	312.395	0.075	0	40	DCAB	
Nc1cc(CC[C@@H]2CN(C(=O)c3ccnnc3)CCO2)ccn1	257216628	CVLCLUCKNBZSHC-CQSZACIVSA-N	313.361	0.928	0	40	DCAB	
O=C(CN1CCN(C[C@@H](O)C2CC2)CC1)Nc1cccnc1	85436870	ZMZVOVMYSCJSJJ-OAHLLOKOSA-N	304.394	0.409	0	40	DCAB	
CO[C@@H](CNC(=O)CN1C(=O)CCC1=O)c1cccc(F)c1	96388009	AEHKEIAXNGIEAC-LBPRGKRZSA-N	308.309	0.778	0	40	DCAB	
Cc1nn(C)c2nccc(N3CC[C@H](NS(C)(=O)=O)C3)c12	644871413	MMZDWJKCHQPODM-JTQLQIEISA-N	309.395	0.405	0	40	DCAB	
CCOc1ccc(C(=O)N2CCCN(CC(=O)NC)CC2)cn1	58341234	YHRVDODTCWHFPL-UHFFFAOYSA-N	320.393	0.374	0	40	DCAB	
O[C@H](CN1CCC(CN2CCOCC2)CC1)Cn1cccn1	51960152	LYDYEKYMCGELDO-MRXNPFEDSA-N	308.426	0.288	0	40	DCAB	
O=C(NC1CCOCC1)NC1CCN(c2cnsn2)CC1	575607094	KYPUXMXHEYSMJS-UHFFFAOYSA-N	311.411	0.985	0	40	DCAB	
NC(=O)[C@H]1CCCN(S(=O)(=O)Cc2ccc(F)cc2)C1	19862214	IEBNWJPMRZPIHQ-NSHDSACASA-N	300.355	0.853	0	40	DCAB	
Cc1noc(CN2CCC(NS(=O)(=O)C3CC3)CC2)n1	1849011687	SAPWSRSLDRJQSP-UHFFFAOYSA-N	300.384	0.424	0	40	DCAB	
Cc1cc(N2CCO[C@H](C(=O)N3CCOCC3)C2)nc(C)n1	1889101236	YIGFTVJFWFPYKM-ZDUSSCGKSA-N	306.366	0.157	0	40	DCAB	
CN1C[C@@]2(COCC1=O)CN(Cc1ccccc1F)CCO2	2037980805	JDYHDYLSIWUGGL-INIZCTEOSA-N	308.353	0.885	0	40	DCAB	
Cn1cnc(C(=O)N2C[C@@H]3OCCN(c4ccccn4)[C@H]3C2)c1	2056223369	HWSVMUOCCUOLNV-KBPBESRZSA-N	313.361	0.545	0	40	DCAB	
O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccon1	4940680	GJQRGJZMTCKHNZ-UHFFFAOYSA-N	321.314	0.848	0	40	DCAB	
COc1ccnc(N2CCO[C@@H](C(=O)N3CCCCC3)C2)n1	2086848023	PCULIABUKNQUGT-GFCCVEGCSA-N	306.366	0.703	0	40	DCAB	
O=c1cccnn1CC1CN(c2ncc(Br)cn2)C1	585602353	YCIXHKLDRCBGMW-UHFFFAOYSA-N	322.166	0.932	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CCCN(C(=O)COCC(F)(F)F)C1	40534092	QSHIWWFBNJEAFD-MRVPVSSYSA-N	318.317	0.106	0	40	DCAB	
Cc1ccc(C(=O)N2CCC[C@H](CNS(C)(=O)=O)C2)cn1	40542845	WUYOYBJNDCDSMQ-GFCCVEGCSA-N	311.407	0.791	0	40	DCAB	
COC[C@@H](C)N(C)C(=O)Cn1c(=O)[nH]c(=O)c2ccccc21	40555187	MYDFVZOGYIAIFV-SNVBAGLBSA-N	305.334	0.183	0	40	DCAB	
Cc1c(C(=O)NCc2cccnc2N2CCOCC2)cnn1C	32017879	REKSAVIRTCFIST-UHFFFAOYSA-N	315.377	0.890	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CCCN([C@H](C(N)=O)c2ccccc2)C1	41622421	ILDKEEVBDRSINW-OLZOCXBDSA-N	311.407	0.227	0	40	DCAB	
NC(=O)C1CCN(C(=O)Cn2cnc3ccsc3c2=O)CC1	22186996	IFJDZJLMYJFQGT-UHFFFAOYSA-N	320.374	0.182	0	40	DCAB	
COc1ccc(COC[C@H](O)CNCCN(C)C)cc1OC	22876222	YBGFZEAJZAUJKC-CQSZACIVSA-N	312.410	0.733	0	40	DCAB	
CCOc1ccc(N([C@H](C)C(=O)NC)S(C)(=O)=O)cc1	80463	LZMFLKYNIKVZHH-SNVBAGLBSA-N	300.380	0.986	0	40	DCAB	
NC(=O)COC(=O)CNC(=O)c1ccc(Br)cc1	3286701	MDSKOWXXFHSNEV-UHFFFAOYSA-N	315.123	0.207	0	40	DCAB	
Cn1c(N)c(C(=O)Nc2cccc(Cl)c2)c(=O)n(C)c1=O	6939257	WIIFSXQWWSTMOP-UHFFFAOYSA-N	308.725	0.572	0	40	DCAB	
CCCn1c(=O)[nH]c(O)c([C@H]2OC(=O)c3ccccc32)c1=O	8972317	JIABVBXGCMGDEG-NSHDSACASA-N	302.286	0.912	0	40	DCAB	
O=C1[C@@H]2[C@@H]3C[C@@H]([C@@H](O)[C@H]3O)[C@H]2C(=O)N1c1ccc(Cl)cc1	16428015	YVRFAOHIQMOIAQ-KALVJPODSA-N	307.733	0.817	0	40	DCAB	
CC(C)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1N(C)Cc1ccccc1	20465970	FSXVWNJYXZBZSH-YYIAUSFCSA-N	308.422	0.606	0	40	DCAB	biogenic,in-vitro
CC(=O)c1cccc(OC[C@@H](O)CN2C(=O)NC(C)(C)C2=O)c1	24087741	AERWWOFIXUPURU-LBPRGKRZSA-N	320.345	0.959	0	40	DCAB	
CS(=O)(=O)N1CCc2cc(C(=O)N3CCC[C@@H](O)C3)ccc21	26241476	ZLQQIBHPCZTMMU-CYBMUJFWSA-N	324.402	0.606	0	40	DCAB	
O=C(NC1CC1)[C@H]1CCCN1S(=O)(=O)N1CCCCC1	28325113	OYAUYTYDXFXDFT-GFCCVEGCSA-N	301.412	0.460	0	40	DCAB	
Cc1cc(C)n2nc(C(=O)N[C@@H]3CCCCNC3=O)nc2n1	40540816	WAALJBUEEUBVAC-SNVBAGLBSA-N	302.338	0.140	0	40	DCAB	
Cc1ccc2c(c1)NC(=O)[C@@](C)(C(=O)NCC(=O)N(C)C)O2	40808713	YLMHBNPQOXRPIK-OAHLLOKOSA-N	305.334	0.289	0	40	DCAB	
O=C([C@H]1CNCCO1)N1CCN(c2ccccc2Cl)CC1	43707870	GXLVQVKNNFDGHN-CQSZACIVSA-N	309.797	0.977	0	40	DCAB	
CN(C(=O)[C@@H]1COc2ccccc2O1)[C@H]1CCS(=O)(=O)C1	44873149	YQMVGHOJJLONAV-GWCFXTLKSA-N	311.359	0.472	0	40	DCAB	
CN(C(=O)[C@H]1COc2ccccc2O1)[C@H]1CCS(=O)(=O)C1	44873159	YQMVGHOJJLONAV-GXFFZTMASA-N	311.359	0.472	0	40	DCAB	
Cc1ccc(CNC(=O)[C@@H]2CCCCN2S(C)(=O)=O)cn1	44954883	VKQVDFSJEHPUPE-ZDUSSCGKSA-N	311.407	0.820	0	40	DCAB	
CCOc1ccc(NC(=O)CNC(=O)Cn2cncn2)cc1	58230489	WYLYURCCPTXGMT-UHFFFAOYSA-N	303.322	0.432	0	40	DCAB	
C[C@](O)(CCc1ccccc1)CNC(=O)CN1C(=O)CCC1=O	62021432	WVIVMHYKLBGAPU-KRWDZBQOSA-N	318.373	0.635	0	40	DCAB	
Cc1noc(C2CCN(Cc3nc(N)nc(N(C)C)n3)CC2)n1	69704583	POMFDKDFLVTWTP-UHFFFAOYSA-N	318.385	0.591	0	40	DCAB	
CCS(=O)(=O)NCc1ccc(N(C)S(C)(=O)=O)cc1	69815012	FHAGXKSVEGBXBP-UHFFFAOYSA-N	306.409	0.522	0	40	DCAB	
c1cnnc(N2CCC[C@@H](NCc3nnnn3C3CC3)C2)c1	71859695	VLMUWXIPONLIFJ-LLVKDONJSA-N	300.370	0.557	0	40	DCAB	
CC(=O)NCC[C@@H]1CCCN(S(=O)(=O)c2cn(C)cn2)C1	72368827	YHZCBZYDTPANND-LBPRGKRZSA-N	314.411	0.347	0	40	DCAB	
Cc1cc(Nc2cnccn2)nc([C@@H]2CCN(C(=O)CN)C2)n1	72382991	TWGZLMRZXYMTHQ-LLVKDONJSA-N	313.365	0.593	0	40	DCAB	
Cn1ccc(C(=O)N2CCC[C@@H](Cc3ccc(N)nn3)C2)n1	72387364	ISROLBKNJGZFCD-NSHDSACASA-N	300.366	0.887	0	40	DCAB	
O=C(NCCN1C(=O)CNC1=O)c1ccc(C(F)(F)F)cc1	74802472	CADXQQFMZUGBJO-UHFFFAOYSA-N	315.251	0.987	0	40	DCAB	
COCCN(CCN(C)C)C(=O)Nc1cnn(CCOC)c1	75128014	SMZJGIBOMKSHSU-UHFFFAOYSA-N	313.402	0.571	0	40	DCAB	
COc1cc(NC(=O)Cn2cnc3ccccc3c2=O)ncn1	75166460	KWVSSHDCKNDWFB-UHFFFAOYSA-N	311.301	0.834	0	40	DCAB	
Cc1cccc(CC(=O)N(C)C[C@@H](O)CN2CCOCC2)c1	83002101	LLDGMYQHWJRPTL-MRXNPFEDSA-N	306.406	0.689	0	40	DCAB	
COc1cccc(S(=O)(=O)N2CCN(C[C@@H](C)O)CC2)c1	85467185	JCKROANHKFFWGA-GFCCVEGCSA-N	314.407	0.382	0	40	DCAB	
C[C@@](O)(CNS(=O)(=O)c1ccc(F)cc1Cl)C(=O)O	90276912	UKRAVVVAILFGIR-SNVBAGLBSA-N	311.718	0.593	0	40	DCAB	
O=C1CCCN1Cc1nnc2n1CCN(C(=O)c1ccoc1)C2	96058902	SKOKJIFZOBTASO-UHFFFAOYSA-N	315.333	0.650	0	40	DCAB	
Cn1cc([C@H]2CC(=O)NC23CCN(c2ncccn2)CC3)cn1	96199778	AZZFFKISQKPFSW-CYBMUJFWSA-N	312.377	0.853	0	40	DCAB	
CCS(=O)(=O)C[C@]1(c2ccccc2F)OC[C@@H](CO)O1	96531847	BCSFZYUDDUINKI-MFKMUULPSA-N	304.339	0.821	0	40	DCAB	
NC(=O)[C@H]1CCCN([C@@H]2CC(=O)N(c3ccccc3)C2=O)C1	100088854	MLZJDHFHGJFLBQ-WCQYABFASA-N	301.346	0.516	0	40	DCAB	
O=C(CCNC(=O)c1cnccn1)NC[C@H]1C[C@H]2C=C[C@H]1C2	101729668	PVMQSFUNNGUIBW-RWMBFGLXSA-N	300.362	0.925	0	40	DCAB	
CN(C)CC(=O)N1CC2(C1)OCC[C@H]2COc1ccccn1	247954762	CQVLCDZGPLNBFL-ZDUSSCGKSA-N	305.378	0.640	0	40	DCAB	
O=C(N[C@@H]1CCCC[C@@H](N2CCOCC2)[C@@H]1O)c1ccon1	257268915	MNTSIFMTJMVXBR-MRVWCRGKSA-N	309.366	0.409	0	40	DCAB	
CS(=O)(=O)N1CCC(N2CCOC[C@@H]2c2ccn[nH]2)CC1	257320332	VWHMYBMKJOYXOK-CYBMUJFWSA-N	314.411	0.207	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(=O)CCn2ccnc2C)CCN1C(C)C	257332789	XYQCQBRMMSFTEF-AWEZNQCLSA-N	321.425	0.249	0	40	DCAB	
CC(C)(C(=O)O)C1(O)CCN(S(=O)(=O)[C@H]2CCOC2)CC1	548770187	RQNQFMCFXRKTSV-JTQLQIEISA-N	321.395	0.043	0	40	DCAB	
O=C([C@H]1CCc2nnnn2CC1)N1CCOCC2(CCC2)C1	565078690	KGQVSHXFKBQIFP-LBPRGKRZSA-N	305.382	0.655	0	40	DCAB	
COc1ccc(CCC(=O)NC[C@@H]2COC[C@@H](O)[C@H]2O)cc1	585285087	MKSUIBBWDXYMEV-XPKDYRNWSA-N	309.362	0.112	0	40	DCAB	
O=C(Cn1ncccc1=O)N1[C@H]2CC[C@H]1CC(n1cccn1)C2	1565519403	GTKOFAVAHSKUGH-STQMWFEESA-N	313.361	0.835	0	40	DCAB	
COCCN1CCC[C@]12CCCN(C(=O)c1ncn(C)n1)CC2	1614947088	CBBRIROYBPBQLZ-INIZCTEOSA-N	321.425	0.922	0	40	DCAB	
Cc1cc(N2CCO[C@H](C(=O)N3CCCC3)C2)n2ncnc2n1	1889119466	QAKLYCRTSAUMJL-LBPRGKRZSA-N	316.365	0.260	0	40	DCAB	
CC(=O)N1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3)C2)CC1	12390405	DXHPOKWKGMLNNB-AWEZNQCLSA-N	315.373	0.730	0	40	DCAB	
CC(C)(O)CNC(=O)C(=O)Nc1cnn(-c2ccccc2)c1	79111342	XMAPCSIINRUVFM-UHFFFAOYSA-N	302.334	0.698	0	40	DCAB	
CCCS(=O)(=O)N[C@H](C)C(=O)NCc1cccnc1OC	42494437	LZCSSUGORHQKLK-SNVBAGLBSA-N	315.395	0.424	0	40	DCAB	
C[C@H]1C[C@H]1C(=O)N1CCC2(CC1)CC(NS(C)(=O)=O)C2	108529269	UIWFZNXQZCTLGR-CMPLNLGQSA-N	300.424	0.963	0	40	DCAB	
C[C@H](C1CC1)N(C)C(=O)Cn1[nH]c(=O)c2ccccc2c1=O	25472306	UNNVGDWXWKIFDZ-SNVBAGLBSA-N	301.346	0.947	0	40	DCAB	
C[C@@H](NC(=O)N1CCOCC1)c1ccc(S(N)(=O)=O)cc1	27339230	GFAHMAAIXKDISR-SNVBAGLBSA-N	313.379	0.437	0	40	DCAB	
CCN(C(=O)CN1C(=O)c2ccccc2CS1(=O)=O)C1CC1	58292739	BGIMOPIXIJDABT-UHFFFAOYSA-N	322.386	0.983	0	40	DCAB	
O=C(NCc1ccnc(N2CCOCC2)c1)c1ccc(=O)[nH]c1	44909431	DYTOITFQUAPLRK-UHFFFAOYSA-N	314.345	0.537	0	40	DCAB	
COC(=O)/C1=C\CCCC[C@@H](N2CC3OC2O3)[C@@H]1C(=O)OC	104098457	JPFOBFOIRMPWHL-TVPZSOCQSA-N	311.334	0.790	0	40	DCAB	
Cc1cc(NC(=O)CN2C(=O)N[C@@]3(CCSC3)C2=O)no1	3339162	SSCZQCFTVIPPFN-GFCCVEGCSA-N	310.335	0.349	0	40	DCAB	
C[C@@H](NC(=O)COCC(F)(F)F)C(=O)NCc1ccco1	95956327	WKPAZXZVONUABH-MRVPVSSYSA-N	308.256	0.979	0	40	DCAB	
COc1ccc(C)cc1CCNc1nn(C)c(=O)n(C)c1=O	12874010	OOMRKIFAOOZSGX-UHFFFAOYSA-N	304.350	0.451	0	40	DCAB	
Cn1cc(C[C@@H]2CC(=O)N(CC(=O)c3cccn3C)C2=O)cn1	173471665	HNXALFWJPYJOAV-GFCCVEGCSA-N	314.345	0.559	0	40	DCAB	
CC(C)[C@@H](CNC(=O)Cn1nnc2ccccc2c1=O)N(C)C	12949331	AHCWFNRUWGYVMU-CQSZACIVSA-N	317.393	0.494	0	40	DCAB	
CNC(=O)CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1	13077206	YWOUYUININIWNT-UHFFFAOYSA-N	320.754	0.405	0	40	DCAB	
CC(C)CS(=O)(=O)CCC(=O)Nc1ccc(=O)n(C)c1	65472959	CKXDONLYFYEGAT-UHFFFAOYSA-N	300.380	0.785	0	40	DCAB	
COc1cccc(CN(C)C(=O)CN2C(=O)C(=O)N(C)C2=O)c1	66316215	KDPOGZLDUWYXLI-UHFFFAOYSA-N	319.317	0.074	0	40	DCAB	
CCCCN(CC(N)=O)C(=O)Cc1cnn(-c2ccccc2)n1	71795589	LDLRBZDZVDXLDT-UHFFFAOYSA-N	315.377	0.924	0	40	DCAB	
Cc1cc(NC(=O)CN2C(=O)N[C@@](C)(c3ccco3)C2=O)on1	69618704	SFEQMKFZLSNNHG-AWEZNQCLSA-N	318.289	0.982	0	40	DCAB	
CNC(=O)CCNS(=O)(=O)c1cccc(Br)c1	9682998	QRUPNGVZPKJBGI-UHFFFAOYSA-N	321.196	0.864	0	40	DCAB	
Cc1cc(NC(=O)c2ccnn2C)n([C@@H]2CCS(=O)(=O)C2)n1	84102057	YVEKSBXIZQPYPV-SNVBAGLBSA-N	323.378	0.537	0	40	DCAB	
CC(=O)NCC[C@H]1CCCN(S(=O)(=O)c2cn(C)cn2)C1	72368828	YHZCBZYDTPANND-GFCCVEGCSA-N	314.411	0.347	0	40	DCAB	
Cc1cc(C)nc(N2CCO[C@H](c3cc(CCO)[nH]n3)C2)n1	72385432	GIRVSSHNGVDHAG-AWEZNQCLSA-N	303.366	0.929	0	40	DCAB	
COCCNS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1	225287516	CUJFWOMNLXZKFK-UHFFFAOYSA-N	322.412	0.447	0	40	DCAB	
O=C(COc1ccc(F)cc1)N1CC[C@@H](N2C(=O)COC2=O)C1	225699500	DVKDYJAGYFNDBX-LLVKDONJSA-N	322.292	0.784	0	40	DCAB	
CN(C)C(=O)N[C@@H]1CN(Cc2nccn2C)[C@@H]2CCCO[C@H]12	96185837	OFQAPFFZBHCUQR-YRGRVCCFSA-N	307.398	0.423	0	40	DCAB	
Cn1cc(CN2C[C@@H](N3CCCC3=O)[C@H]3OCCC[C@H]32)cn1	96185785	JJAPTXHPOAEFON-FMKPAKJESA-N	304.394	0.774	0	40	DCAB	
O=C(NCc1cnc2n1CCN(C1CCOCC1)C2)C1CC1	96201185	AGUBTACXEVVDMJ-UHFFFAOYSA-N	304.394	0.904	0	40	DCAB	
CS(=O)(=O)N1CCO[C@H]2[C@@H](OCc3cccnc3)CC[C@@H]21	96042186	FKDBKKJGTSMDSY-MELADBBJSA-N	312.391	0.790	0	40	DCAB	
Cn1cc([C@@](C)(O)CNC(=O)[C@H]2Cc3cc(F)ccc3O2)cn1	96437413	BLORXBKFDBNSCX-ZBFHGGJFSA-N	319.336	0.887	0	40	DCAB	
CCCS(=O)(=O)N1Cc2nccn2C[C@@H](Cn2cccn2)C1	96188595	FJFOKGRYZHTYHT-ZDUSSCGKSA-N	323.422	0.951	0	40	DCAB	
CN1C[C@H]2CCN(C(=O)NC3CCCC3)CC[C@H]2S1(=O)=O	96145576	QEGUQXSXCIIAJN-DGCLKSJQSA-N	315.439	0.994	0	40	DCAB	
COCCCNC(=O)CN(Cc1ccccc1)S(C)(=O)=O	240827429	BEIDZXHHSQUYFW-UHFFFAOYSA-N	314.407	0.601	0	40	DCAB	
CN1CCC(N2C[C@@H](O)[C@H](Oc3ccc(C(=O)O)cc3)C2)CC1	257263690	LRAVUAOJGZOKEK-HZPDHXFCSA-N	320.389	0.903	0	40	DCAB	
CNC(=O)c1cnc([C@@H]2CCCCN2S(C)(=O)=O)s1	257255851	KJCLIUIIPWOFIW-QMMMGPOBSA-N	303.409	0.989	0	40	DCAB	
CNC(=O)[C@]1(c2cnccn2)CCCN1C(=O)c1ccccn1	257309989	UDFSATKXFAGNOB-MRXNPFEDSA-N	311.345	0.749	0	40	DCAB	
O=C(NCc1ccnc([C@H]2CCCOC2)n1)C1CCNCC1	257334169	YEUSFBHYNODUBZ-ZDUSSCGKSA-N	304.394	0.986	0	40	DCAB	
COCc1ccccc1CNC(=O)[C@H]1CNCCN1C(C)=O	257216373	CUHPXKYEBCINOD-OAHLLOKOSA-N	305.378	0.270	0	40	DCAB	
O=C1CO[C@H]2CCN(Cc3cccc(OCCO)c3)CC[C@@H]2N1	257308850	TYKATVDCYGOWOR-HOTGVXAUSA-N	320.389	0.537	0	40	DCAB	
C[C@@H](Oc1ccccc1)C(=O)N1CC[C@@H](N2C(=O)CNC2=O)C1	575607316	SHZFLOBMTVVMIG-VXGBXAGGSA-N	317.345	0.607	0	40	DCAB	
COCCN1CCc2oc(C(=O)N3CC[C@H](OC)C3)nc2C1	585111683	FJQUUZRKWMRQAF-NSHDSACASA-N	309.366	0.540	0	40	DCAB	
COC[C@]1(CC(=O)N(C)Cc2nonc2C)CCCN1C(C)=O	585280711	NRORAXYMQIZMQS-OAHLLOKOSA-N	324.381	0.754	0	40	DCAB	
CC(=O)N[C@H]1CCCN(CC(N)=O)[C@H]1Cc1ccc(F)cc1	585269305	OSLZQLQYBRCPRS-GJZGRUSLSA-N	307.369	0.823	0	40	DCAB	
CC(=O)[C@H](Sc1nnnn1-c1ccccc1)C(=O)N(C)C	5283718	FPAUBNMCIMUOQR-NSHDSACASA-N	305.363	0.800	0	40	DCAB	
C[C@@H]1C[C@@H]1C(=O)N1CC(CS(=O)(=O)NCc2ccccn2)C1	521398243	FZKIKLCNDMHYOL-RISCZKNCSA-N	323.418	0.615	0	40	DCAB	
O=S(=O)(NC[C@]1(O)CCOC1)c1cccc2c1N=S=N2	229632826	GBDARRNQFRNMBO-LLVKDONJSA-N	315.376	0.843	0	40	DCAB	
CCCc1cc(CNC(=O)[C@H]2C=CCN2S(C)(=O)=O)on1	12192520	ITTYNZGXXZRIMW-GFCCVEGCSA-N	313.379	0.443	0	40	DCAB	
OC[C@@H]1[C@@H](O)[C@@H](O)[C@H](Cc2ccccc2)N1Cc1nccs1	2037971217	XIXGQKWPAXAMLW-LQKXBSAESA-N	320.414	0.653	0	40	DCAB	
CN1C[C@]2(COCC1=O)CN(C(=O)c1cccc(F)c1)CCO2	2037984915	ROIDUBJJNGKOIU-MRXNPFEDSA-N	322.336	0.526	0	40	DCAB	
CS(=O)(=O)N1CCO[C@@H]2CN(C(=O)c3cccs3)C[C@@H]21	1565542265	HKLGCGONXQRCFU-VHSXEESVSA-N	316.404	0.233	0	40	DCAB	
O=C(c1cc[nH]n1)N1CC[C@H]2C[C@H](C(=O)N3CCCC3)O[C@@H]2C1	1565550127	QPZKYGWSNXDQTO-IACUBPJLSA-N	318.377	0.652	0	40	DCAB	
Cc1csc(NC(=O)CSc2nnc(C)c(=O)n2N)n1	4337983	WNTYNPBXUFEZMF-UHFFFAOYSA-N	312.380	0.156	0	40	DCAB	
NC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1O	10275765	MGPYXZJSJIEVCL-UHFFFAOYSA-N	310.107	0.800	0	40	DCAB	
CCCN(C)C(=O)c1ncn2c1CC[C@H](C(=O)NCCOC)C2	2055715798	JKNZEBXDTHPRAB-LBPRGKRZSA-N	322.409	0.690	0	40	DCAB	
Cc1ccc(C(=O)N2C[C@H]3CN(c4cncnc4)C(=O)[C@H]3C2)cn1	2055771637	NXPPAMCWYVURHH-ZFWWWQNUSA-N	323.356	0.915	0	40	DCAB	
CC(C)(C)C(=O)NC1CCN(CC(=O)N2CCOCC2)CC1	1004021085	PXGHTBUWGGWJEY-UHFFFAOYSA-N	311.426	0.472	0	40	DCAB	
CC[C@@]1(C)OC(=O)N(CCNC(=O)c2ccnn2C)[C@@]1(C)O	140299	PMRRGRINOHJDSC-KGLIPLIRSA-N	310.354	0.479	0	40	DCAB	
Cc1cc(=O)n2nc(N3CCC4(CC3)OCCO4)sc2n1	32824987	RTJIQVZPJDREKK-UHFFFAOYSA-N	308.363	0.803	0	40	DCAB	
COc1ccc(CC(=O)C2C(=O)N(C)C(=O)N(C)C2=O)cc1	103257467	GRQGNSTZWMAVNG-UHFFFAOYSA-N	304.302	0.473	0	40	DCAB	
COC(=O)C1=[N+]([O-])O[C@H](C(=O)OC)[C@H]1c1ccc(OC)cc1	1590411	MLHJRFGGXNOJGD-JQWIXIFHSA-N	309.274	0.390	0	40	DCAB	
O=C(O)[C@@H](Cc1cnc[nH]1)NC[C@@H](O)COc1ccccc1	6622735	LLNFAFYDXKAKCD-TZMCWYRMSA-N	305.334	0.435	0	40	DCAB	
C[C@]1(NC(=O)c2cnc3ccccc3n2)CCS(=O)(=O)C1	6848734	AYKXIIIASQDNPO-AWEZNQCLSA-N	305.359	0.937	0	40	DCAB	
COCCNC(=O)[C@@H](C)S(=O)(=O)Cc1ccccc1F	44640462	ZBHSVVHXMVCKIF-SNVBAGLBSA-N	303.355	0.892	0	40	DCAB	
Cc1cc(=O)n2nc(N3CCC[C@@H]3C(=O)NC3CC3)sc2n1	44913949	UMTSCBCWGJOMKA-SNVBAGLBSA-N	319.390	0.707	0	40	DCAB	
CCCCS(=O)(=O)NCCCN1CCC[C@@H]1C(=O)N(C)C	58390944	KYSGNWBJYOXOEO-CYBMUJFWSA-N	319.471	0.649	0	40	DCAB	
CNC(=O)CN(C)C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1	24094481	OJVXLSVDDCJQBP-VOTSOKGWSA-N	322.361	0.930	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1cccc(Cn2cccn2)c1	28575303	HGZZNIYVQBRLKK-AWEZNQCLSA-N	319.386	0.848	0	40	DCAB	
CC(C)OCC(=O)NCCCN1C(=O)NC2(CCCC2)C1=O	63692089	YFNWSJBBEFQDSS-UHFFFAOYSA-N	311.382	0.782	0	40	DCAB	
CC(C)(C)OC(=O)[C@H]1CCCN1S(=O)(=O)N1CCOCC1	72313972	QSXKDUYISLXIKL-LLVKDONJSA-N	320.411	0.370	0	40	DCAB	
CCCCN(CC(N)=O)C(=O)c1cnc2ccccn2c1=O	49743777	NJVLGJDMELDTGQ-UHFFFAOYSA-N	302.334	0.422	0	40	DCAB	
CC(C)[C@H](C(=O)N1CCN(c2ncccn2)CC1)n1cncn1	65467490	NQVMOWASMSGZCS-CYBMUJFWSA-N	315.381	0.614	0	40	DCAB	
C[C@H](NC(=O)CN1CCO[C@H](Cn2cncn2)C1)c1ccco1	70011641	KREHONZJQAAKGR-STQMWFEESA-N	319.365	0.449	0	40	DCAB	
COc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(N)=O)cc1C	28209685	MCZHUGRKSKDLAL-JTQLQIEISA-N	312.347	0.169	0	40	DCAB	
O=C(CNC1=NS(=O)(=O)c2ccccc21)NCc1ccco1	17304861	CZRORNRKKKOXIB-UHFFFAOYSA-N	319.342	0.635	0	40	DCAB	
O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1csnn1	95431020	NPVCEVZZULGHQI-CYBMUJFWSA-N	318.402	0.687	0	40	DCAB	
O=S(=O)(N[C@@H]1CN(Cc2ccccc2)CC[C@@H]1CO)C1CC1	89914144	UJKBANJHWMJPCG-GDBMZVCRSA-N	324.446	0.951	0	40	DCAB	
COC(=O)C[C@@H](c1cnn(C)c1)c1c(O)n(C)c(C)cc1=O	1547212369	ZFUILHHKVFNTDE-NSHDSACASA-N	305.334	0.828	0	40	DCAB	
O=C1CN(NC(=O)C[C@H]2Sc3ccccc3NC2=O)C(=O)N1	31907496	GXNRDNQXZHEFIU-SECBINFHSA-N	320.330	0.073	0	40	DCAB	
NC(=O)[C@@H]1CN(C(=O)NCc2ccc(Cl)s2)CCO1	51687662	DWIODRDLDKAMRF-QMMMGPOBSA-N	303.771	0.797	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@@]1(CO)C(=O)O	218086386	PJBYOWFSPXVVHU-OUCADQQQSA-N	314.359	0.659	0	40	DCAB	
CCCNS(=O)(=O)c1cc(C(=O)O)ccc1NCCCO	217413184	JUMVGXRGBVRGSV-UHFFFAOYSA-N	316.379	0.867	0	40	DCAB	
Cc1ncc(C(=O)N2CCO[C@H](c3nccnc3N)C2)c(C)n1	257220693	DLSUUVOZZVEXHX-LBPRGKRZSA-N	314.349	0.679	0	40	DCAB	
Cc1ccnc([C@@H]2CN(C(=O)CCn3ccnc3)CCO2)n1	257275694	NQMPHDHRQWIVQN-ZDUSSCGKSA-N	301.350	0.972	0	40	DCAB	
Cc1noc(C)c1CCC(=O)N1CCN(C)[C@H](C(=O)N(C)C)C1	257344398	ZXAWRGSPTSTTFR-AWEZNQCLSA-N	322.409	0.455	0	40	DCAB	
CNC(=O)[C@@]1(C)CN(C(=O)Cc2ccc(OC)c(F)c2)CCO1	257225437	FGEUBKURTBMOLH-MRXNPFEDSA-N	324.352	0.740	0	40	DCAB	
COCC(=O)N1CC[C@@H](Cc2nccnc2-c2cc[nH]n2)C1	257324042	WMXKTBORIMMJSS-NSHDSACASA-N	301.350	0.904	0	40	DCAB	
CN1c2ccc(NC(=O)c3cn(C)nn3)cc2N(C)S1(=O)=O	390829233	XPYLRZSJDOKWDF-UHFFFAOYSA-N	322.350	0.198	0	40	DCAB	
CCCC(=O)N1Cc2ccnn2[C@H](C(=O)N2CCOCC2)C1	575402751	BKBLVKADVAZPCS-ZDUSSCGKSA-N	306.366	0.425	0	40	DCAB	
CCCS(=O)(=O)N1Cc2ccnn2[C@H](CC(=O)NC)C1	575406742	RRKUFOBKEHCXJM-LLVKDONJSA-N	300.384	0.116	0	40	DCAB	
COCCNC(=O)c1cn2c(n1)[C@H](C)N(C(=O)C(C)C)CC2	585096597	VFDNUPHZRCMLRE-NSHDSACASA-N	308.382	0.819	0	40	DCAB	
O=C(N[C@@H]1COC[C@@H](O)[C@H]1O)C1(c2ccccc2)CCCC1	585285670	QHVBPNHIYHCTBA-KFWWJZLASA-N	305.374	0.735	0	40	DCAB	
Cc1nn(C)c(C)c1/C=C/C(=O)N(C)[C@@H]1CCC[C@@H](O)[C@@H]1O	585290903	XPKZGRSECIXHRW-MXGUUFQVSA-N	307.394	0.783	0	40	DCAB	
O=C(CN1CCCC1=O)Nc1cc(C(F)(F)F)c[nH]c1=O	45837374	CCYMCVYIYPIXDR-UHFFFAOYSA-N	303.240	0.955	0	40	DCAB	
CC1(C)CCc2nnc([C@H]3CN(S(C)(=O)=O)CCO3)n2C1	1548449083	DNADRFRYQOIRGW-SNVBAGLBSA-N	314.411	0.583	0	40	DCAB	
CNCc1cc(NC)nc([C@H]2CCCN2CC(=O)N(C)C)n1	19760397	QVBAAWYVGXYQHT-GFCCVEGCSA-N	306.414	0.463	0	40	DCAB	
CN1CCCC[C@@]2(CN(C(=O)c3nccn3C)CCO2)C1=O	2037984735	LXEIGQNLMCHKGM-OAHLLOKOSA-N	306.366	0.274	0	40	DCAB	
COCCNC(=O)[C@@H]1CCc2c(C(=O)NC3CC3)ncn2C1	2055715766	IKHIUDJXCXDJCQ-SNVBAGLBSA-N	306.366	0.100	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCC[C@H](Oc3cccnn3)C2)c1	225458540	IONVQCKBTLBNHK-NSHDSACASA-N	323.378	0.442	0	40	DCAB	
Cn1nc(C(=O)N[C@@H]2CCc3n[nH]c(=O)cc3C2)c2ccccc21	225786683	CLAWYAOEGUXHGI-LLVKDONJSA-N	323.356	0.944	0	40	DCAB	
NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccnc1	51137724	GXIQIXWNQZARAC-ZDUSSCGKSA-N	305.359	0.457	0	40	DCAB	
O=C1CN(C(=O)[C@@H]2CCCN(c3ccc(Cl)nn3)C2)CCN1	40553369	NNTHXWDPFWUNOB-SNVBAGLBSA-N	323.784	0.305	0	40	DCAB	
C[C@@H](CC(=O)O)CC(=O)Nc1ccc(S(N)(=O)=O)cc1	206535	JMVLYTLDKYADRF-MRVPVSSYSA-N	300.336	0.773	0	40	DCAB	
CC(=O)Nc1ccc(N2C(=O)C[C@H]3CS(=O)(=O)C[C@@H]32)cc1	32912717	JGNBFIYVMHNRBF-GWCFXTLKSA-N	308.359	0.795	0	40	DCAB	
CC(C)[C@H](NC(=O)CNC(=O)/C=C/c1ccccc1)C(N)=O	71886032	CHYXJCOJUMJVFA-HVHJFMEUSA-N	303.362	0.442	0	40	DCAB	
Cc1ccc(S(=O)(=O)N[C@H](CCC(N)=O)C(=O)O)cc1C	2634447	NMXOUNKQTBTTJA-LLVKDONJSA-N	314.363	0.300	0	40	DCAB	
Cc1c(NS(C)(=O)=O)cccc1C(=O)N1CCN(C)CC1	10112794	BPHBSPMRHDKBDK-UHFFFAOYSA-N	311.407	0.754	0	40	DCAB	
C[C@H]1CN(C(=O)CNc2ccc3c(c2)C(=O)N(C)C3=O)CCO1	25737015	AFHIKXZEIMPTIV-JTQLQIEISA-N	317.345	0.572	0	40	DCAB	
CCc1n[nH]c([C@@H]2CN(C(=O)Cc3cnn(C)c3)CCO2)n1	83829940	TVHNJMLNXYHZIO-NSHDSACASA-N	304.354	0.243	0	40	DCAB	
COC(=O)C1=NN[C@H]2C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@H]12	100619455	VMYXSAJOWAPRHM-WDEREUQCSA-N	301.302	0.294	0	40	DCAB	
C[C@H]1COCCN1C(=O)NCc1cccnc1-n1cncn1	46096559	FWDGYGRNSMLHLU-NSHDSACASA-N	302.338	0.593	0	40	DCAB	
CN(CCCNC(=O)CCc1ccccc1O)S(C)(=O)=O	46688053	NXRJPOHZOBEQOH-UHFFFAOYSA-N	314.407	0.723	0	40	DCAB	
CC(C)C[C@H](NC(=O)Cn1nc2c(cc1=O)CCCC2)C(=O)O	49549140	MVCOXKYLMOQRCV-ZDUSSCGKSA-N	321.377	0.738	0	40	DCAB	
CC(C)(C)NC(=O)NC(=O)CN1CCN(c2ccccn2)CC1	5855842	VJMXVBZKBLQFJJ-UHFFFAOYSA-N	319.409	0.828	0	40	DCAB	
CC(C)CNC(=O)Nc1ccc(S(=O)(=O)NCCO)cc1	408585575	ZXXBBNUZXHLVBW-UHFFFAOYSA-N	315.395	0.735	0	40	DCAB	
CS(=O)(=O)c1nnc(NC(=O)[C@@H]2COc3ccccc3C2)[nH]1	69535816	GPRATYNSRLWGRY-VIFPVBQESA-N	322.346	0.398	0	40	DCAB	
CC(=O)N1CCC[C@H](C(=O)N2CCN(CC(C)(C)O)CC2)C1	69897191	XKPHEHATKUPIBT-AWEZNQCLSA-N	311.426	0.160	0	40	DCAB	
Cc1noc([C@H]2CCCN(CCN3C(=O)NC(C)(C)C3=O)C2)n1	71822593	XUDKLYMGJIKPKU-NSHDSACASA-N	321.381	0.888	0	40	DCAB	
CCC[C@H](NC(=O)[C@H]1CNC(=O)N1)c1nnc2ccccn12	89949788	XJIWMKYUHRZZTD-VHSXEESVSA-N	302.338	0.368	0	40	DCAB	
CCC[C@@H](NC(=O)Cn1c(=O)[nH]c2ccccc21)c1nnn[nH]1	89949614	SQNCCRITWAJAFU-SNVBAGLBSA-N	315.337	0.500	0	40	DCAB	
C[C@H](C(=O)N1CCCC1)N1CCC[C@H]([C@@]2(C)NC(=O)NC2=O)C1	76059272	MYCIDNYXIIZUGM-BFQNTYOBSA-N	322.409	0.307	0	40	DCAB	
Cn1nccc1C(=O)N1C[C@@H]2c3ccccc3S(=O)(=O)[C@@H]2C1	306132663	LOQLRNCEHNHKAP-BXUZGUMPSA-N	317.370	0.816	0	40	DCAB	
O=C(Nc1nccs1)c1c[nH]c(=O)n(Cc2ccco2)c1=O	75172501	OBFAEUVVMAPMKN-UHFFFAOYSA-N	318.314	0.887	0	40	DCAB	
O=C(NCc1nnnn1CC1CC1)N1CCC[C@H]1[C@H]1CCCO1	567481149	CBGHCJANNGFMSZ-QWHCGFSZSA-N	320.397	0.936	0	40	DCAB	
CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3C)CC1	49649474	JAJQYWQHKQUGOD-UHFFFAOYSA-N	323.418	0.532	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCCCC(=O)NCCCO)cc1	95116904	AVEQSRMCVOADNM-UHFFFAOYSA-N	314.407	0.552	0	40	DCAB	
O=C(O)CN1CCOC[C@@]2(C[C@H](CNc3cccnc3)CO2)C1	96240664	MFMHLEYFUNMMCG-CZUORRHYSA-N	321.377	0.686	0	40	DCAB	
CN1CC(=O)N(c2ccccc2)C[C@@]12CCN(CC(=O)O)C2	96077277	UYQMMCBFMVLQLU-INIZCTEOSA-N	303.362	0.494	0	40	DCAB	
CN(C[C@@]1(O)CCCN(c2ncccn2)C1)C(=O)c1cc[nH]n1	257329064	XIFZSCSYTOPKEQ-HNNXBMFYSA-N	316.365	0.303	0	40	DCAB	
O=C(CO)N1CCC[C@H]1c1ccc(CN2CCOCC2)cn1	257222382	DTBRBWPVSIWTMV-HNNXBMFYSA-N	305.378	0.570	0	40	DCAB	
COc1ccc(C(=O)N2CCC(N3C(=O)COC3=O)CC2)cn1	253405094	RTTFKQIQFCMGQH-UHFFFAOYSA-N	319.317	0.674	0	40	DCAB	
COC[C@]1(O)C(=O)OC[C@@H]2C(C(=O)O)=C[C@@H]3[C@@H](C)C(C)=C[C@]231	257371713	XUAPMMUUGHTLKV-XFGHUUIASA-N	308.330	0.760	0	40	DCAB	biogenic,in-vitro
CN(C)Cc1ccnc([C@H]2CCCN2S(=O)(=O)N(C)C)n1	257202951	ANZASHJFABGFMF-GFCCVEGCSA-N	313.427	0.482	0	40	DCAB	
CN(C)C(=O)[C@H]1CN(C(=O)Cc2ccccc2)[C@H]2CCO[C@@H]12	585109094	UMYVXFPTFYKERM-DZKIICNBSA-N	302.374	0.933	0	40	DCAB	
CNc1cc(C(=O)N2CCC[C@@]2(COC)CC(N)=O)ccn1	585277132	KGFMYNWLFBAIGL-HNNXBMFYSA-N	306.366	0.620	0	40	DCAB	
CNC(=O)C[C@H]1CN(C(=O)c2ccc3ncccc3c2)C[C@@H]1O	585277569	IVFDATLVDRAXEC-ZFWWWQNUSA-N	313.357	0.804	0	40	DCAB	
CCN(C)CCNC(=O)CCn1nnc2ccccc2c1=O	66958587	DNKQJHYZPWQZGO-UHFFFAOYSA-N	303.366	0.250	0	40	DCAB	
O=C(NCCc1ccn(-c2ccc(F)cc2)n1)c1n[nH]c(=O)[nH]1	76089129	ZGHMZQVEEPRSDR-UHFFFAOYSA-N	316.296	0.395	0	40	DCAB	
COCCn1ccc(NC(=O)C(=O)NC[C@@H]2CC=CCC2)n1	75105773	YOKJRQVUHZRYIS-GFCCVEGCSA-N	306.366	0.941	0	40	DCAB	
Cc1nn(C)c(Cl)c1[C@@H]1CCCN1C(=O)c1nc(=O)[nH][nH]1	75604419	XCSHSEWGQTUZQI-ZETCQYMHSA-N	310.745	0.771	0	40	DCAB	
Cc1cc(S(=O)(=O)NCc2cnn(C)c2)sc1C(=O)O	41159721	SMQDINNCJBAYFZ-UHFFFAOYSA-N	315.376	0.967	0	40	DCAB	
COc1cc(N2CCC[C@H](C(=O)N3CCOCC3)C2)ncn1	408306638	AYXMUNNNLKXHQW-LBPRGKRZSA-N	306.366	0.560	0	40	DCAB	
CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H](OC(C)=O)C[C@@H]1OC(C)=O	5031532	MCRKABDCFOWPHD-KJGYPYNMSA-N	316.306	0.507	0	40	DCAB	
O=C(NCCn1nc2c(cc1=O)CCC2)NC[C@H]1CCCO1	575609320	VUMXPXLAHPDPIO-GFCCVEGCSA-N	306.366	0.210	0	40	DCAB	
Cn1cnc(N2CCC[C@@H](C(=O)N3CCSCC3)C2)cc1=O	1888844569	ISUREWIARGFJTJ-GFCCVEGCSA-N	322.434	0.572	0	40	DCAB	
COCCN1C(=O)C[C@H]2[C@H]1CCN2C(=O)CCc1cncnc1	1565542428	ZFPIZCHJXBPKCX-KGLIPLIRSA-N	318.377	0.257	0	40	DCAB	
CN(C)CCN1CC[C@]2(CCCN(C(=O)c3cc[nH]n3)C2)C1=O	2055837485	LHAYGOOUSQUPRG-INIZCTEOSA-N	319.409	0.426	0	40	DCAB	
COC(=O)C1=NO[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12	100165767	IRLFDERRZXNXJQ-ONGXEEELSA-N	304.258	0.112	0	40	DCAB	
CN(C(=O)[C@H]1COc2ccccc2C1)[C@@H]1CCS(=O)(=O)C1	40473652	DQTHIPGNIRBIMU-CHWSQXEVSA-N	309.387	0.883	0	40	DCAB	
COC(=O)C1=NN[C@]2(C)C(=O)N(c3cccc(C)c3)C(=O)[C@@H]12	547541	KEOWIIDSPGGARJ-BMIGLBTASA-N	301.302	0.375	0	40	DCAB	
CCN1CCN(C(=O)CCC(=O)Nc2nnc(C)s2)CC1	1294248	LRVIIZPRLFOART-UHFFFAOYSA-N	311.411	0.729	0	40	DCAB	
CCOC(=O)CC[C@@H](NC(=O)c1cncc(O)c1)C(=O)OCC	2267946	CSNTWDPAZCYDKX-GFCCVEGCSA-N	324.333	0.792	0	40	DCAB	biogenic
COc1cccc(C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c1OC	4504493	XVWYWLFGJUYDRF-SNVBAGLBSA-N	313.375	0.963	0	40	DCAB	
COC(=O)CN1C(=O)N/C(=C/c2ccc(C(=O)O)cc2)C1=O	5006570	QKHCSTCVKMPVPU-UXBLZVDNSA-N	304.258	0.451	0	40	DCAB	
C[C@H](OC(=O)CCCc1nc2ccccc2c(=O)[nH]1)C(N)=O	5312847	JGTYFTRDMSSTIX-VIFPVBQESA-N	303.318	0.663	0	40	DCAB	
O=C(O)c1cccc(NC(=O)[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)O)c1	5344304	GHYJXCXAMYPBLP-KXNHARMFSA-N	303.270	0.978	0	40	DCAB	
CC(C)C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O	5519479	LSPYFSHXDAYVDI-WOPDTQHZSA-N	315.414	0.480	0	40	DCAB	
NC(=O)C1CCN(S(=O)(=O)c2cc(F)cc(F)c2)CC1	21974478	JCOXIEBALHCURL-UHFFFAOYSA-N	304.318	0.851	0	40	DCAB	
O=C1C(=O)N(CN2CCOCC2)C(=O)N1Cc1ccccc1	23381591	OLUKSISPLOLBOO-UHFFFAOYSA-N	303.318	0.267	0	40	DCAB	
COc1cccc([C@@H]2NC(=O)Nc3c2c(=O)[nH]c(=O)n3C)c1	36559083	AETUCXFCLQCICV-JTQLQIEISA-N	302.290	0.307	0	40	DCAB	
CC(C)(C(=O)N1CCN(S(N)(=O)=O)CC1)c1ccccc1	40217738	JNFOFTGDFMGCDA-UHFFFAOYSA-N	311.407	0.312	0	40	DCAB	
Cn1c(=O)ccn(CC(=O)N[C@H]2CCCc3ccccc32)c1=O	46672996	SQFQDEJWHMTOQA-AWEZNQCLSA-N	313.357	0.741	0	40	DCAB	
CC(=O)NCCCNC(=O)N(C)C[C@H]1COc2ccccc2O1	46889858	LKUJWWXJLUTOJC-ZDUSSCGKSA-N	321.377	0.994	0	40	DCAB	
CN(CC(N)=O)C(=O)C1CCN(c2ccc(Cl)cn2)CC1	47109490	PHRBWPGTALAJIF-UHFFFAOYSA-N	310.785	0.895	0	40	DCAB	
CCN(C[C@H]1CCOC1)C(=O)[C@H]1CCCCN1S(C)(=O)=O	48263389	QVPWBVMPJQPYDS-CHWSQXEVSA-N	318.439	0.686	0	40	DCAB	
Cc1ccc(C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)n1C	54455447	GUAQOUPPPTXSIH-CQSZACIVSA-N	305.378	0.797	0	40	DCAB	
CCc1cc(NC(=O)C2CCN(S(=O)(=O)CC)CC2)[nH]n1	58313556	CQTYLOQNEZINAA-UHFFFAOYSA-N	314.411	0.972	0	40	DCAB	
C[C@H](NC[C@H]1CN(C)CCO1)C(=O)NCCc1cccs1	69814201	BFSVCCXZCDEUKR-STQMWFEESA-N	311.451	0.716	0	40	DCAB	
C[C@H]1CCCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2C)CC1	71842056	QYLGTZFTADKEKS-JTQLQIEISA-N	305.382	0.582	0	40	DCAB	
Cc1cc(NC(=O)CN2CCCC[C@H]2Cn2cncn2)n(C)n1	71876272	YFPPHIJARJHHOI-ZDUSSCGKSA-N	317.397	0.813	0	40	DCAB	
COC(=O)[C@@H](NC(=O)Cn1ncc2ccccc2c1=O)C(C)C	74088855	PVCGJOZIMFTVQL-AWEZNQCLSA-N	317.345	0.710	0	40	DCAB	
CO[C@H](C)C(=O)N1CCN([C@H](C)C(=O)NC2CCCC2)CC1	75127516	ACZKOELAEQMFCX-CHWSQXEVSA-N	311.426	0.613	0	40	DCAB	
CCc1nsc(NCCC(=O)N2CCN(C(C)=O)CC2)n1	80788510	MILBXQFBKABACI-UHFFFAOYSA-N	311.411	0.593	0	40	DCAB	
CCc1n[nH]c([C@@H]2CN(C(=O)c3ccnc(C)n3)CCO2)n1	83830029	VPWXNRQGGRUGAL-NSHDSACASA-N	302.338	0.679	0	40	DCAB	
Cc1nnc2n1CCN(C(=O)[C@H]1CC(=O)N(C3CCCC3)C1)C2	84296976	NGAUTSQPVUKWEQ-LBPRGKRZSA-N	317.393	0.720	0	40	DCAB	
O=C(CN1CCO[C@@H](Cn2cncn2)C1)NC(C1CC1)C1CC1	84618649	RBPZNGGUNMNFMM-CQSZACIVSA-N	319.409	0.284	0	40	DCAB	
O=C(NC[C@@H]1CCCO1)[C@@H]1COCC(=O)N1Cc1ccccc1	89834802	AINMJBHOHXMDNL-GJZGRUSLSA-N	318.373	0.709	0	40	DCAB	
Cn1c(=O)[nH]c(=O)c2cc(C(=O)N3CC(C)(C)C3(C)C)cnc21	95409007	ZTCVYVHLESLQOW-UHFFFAOYSA-N	316.361	0.882	0	40	DCAB	
CNC(=O)Cn1cc(NC(=O)CCc2c(C)noc2C)cn1	95954055	JYSFSEZMPCPDKG-UHFFFAOYSA-N	305.338	0.805	0	40	DCAB	
Cn1cnc(S(=O)(=O)NC[C@@H](O)c2ccc3c(c2)CCO3)c1	96026039	IWSQFITVESVWME-GFCCVEGCSA-N	323.374	0.367	0	40	DCAB	
CN(C)C(=O)N1CCOC[C@]2(C[C@H](CN3CCCC3)CO2)C1	96052045	XMZKDOBLTGFUOH-ZBFHGGJFSA-N	311.426	0.871	0	40	DCAB	
CNC(=O)CN1CCC2(CCCN(Cc3c[nH]cn3)C2)CC1	96071813	CMFJASJOLUSJOY-UHFFFAOYSA-N	305.426	0.834	0	40	DCAB	
COCC(=O)N1CC[C@H]2[C@@H]1CCC(=O)N2Cc1ccncc1	96083149	DLGWNIWSCAMKLE-KBPBESRZSA-N	303.362	0.820	0	40	DCAB	
O=C(CO)N1CCC2(CC1)COCCN(c1cccnc1)C2	96239988	VOHBQSAWBDMMRV-UHFFFAOYSA-N	305.378	0.519	0	40	DCAB	
CS(=O)(=O)N1CCc2onc(CNc3cccnc3)c2C1	96259747	CUXSRDNKAGYAEC-UHFFFAOYSA-N	308.363	0.999	0	40	DCAB	
Cc1nc(S(=O)(=O)N2CC[C@@H](Oc3cccnc3)C2)cn1C	97015892	LLNRJFXKJAFVFR-CYBMUJFWSA-N	322.390	0.966	0	40	DCAB	
CCc1[nH]c(C(=O)N2CCN(CCO)CC2)c(C)c1C(=O)OC	97044648	NZTAMCUMASKQFU-UHFFFAOYSA-N	323.393	0.422	0	40	DCAB	
CC(C)OC(=O)CC[C@H](C)NC(=O)N1CC(=O)N(C)[C@H](C)C1	225702176	GWLGZUUMPWUWKB-NWDGAFQWSA-N	313.398	0.979	0	40	DCAB	
COC(=O)[C@@H]1CS(=O)(=O)CCN1CCSC(C)(C)C	225786885	PFMCRYIPHFLSHQ-JTQLQIEISA-N	309.453	0.790	0	40	DCAB	
O=C(NCCn1nnc2ccc(F)cc2c1=O)C1CCOCC1	253399411	JCDCCEJJYPKUAS-UHFFFAOYSA-N	320.324	0.473	0	40	DCAB	
CC(=O)N1CCC(O)(CN2CC[C@@H](c3nccc(C)n3)C2)CC1	257265762	MADVDALDAMQXJB-OAHLLOKOSA-N	318.421	0.948	0	40	DCAB	
O=C(O)c1coc(C(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)c1	262416079	ZCNFWBLIAVHULJ-SNVBAGLBSA-N	313.331	0.770	0	40	DCAB	
CCOC[C@H]1CCS(=O)(=O)C12CN(C(=O)C1CCC1)C2	306128802	HKYPBZUVAJAMDV-GFCCVEGCSA-N	301.408	0.839	0	40	DCAB	
COc1ccc2[nH]cc(C(=O)N3CCO[C@](C)(C(N)=O)C3)c2c1	1848351991	OJQNZBRJISOHDO-INIZCTEOSA-N	317.345	0.893	0	40	DCAB	
Cc1cc(CN2CCO[C@]3(CO[C@H](C(=O)N(C)C)C3)C2)n[nH]1	2056226519	SUFDKXUFRXZVIA-ZFWWWQNUSA-N	308.382	0.166	0	40	DCAB	
COCCc1nsc(N2CC(C(=O)N3CCOCC3)C2)n1	2298196404	ZZACGEMMHWVCSF-UHFFFAOYSA-N	312.395	0.022	0	40	DCAB	
COc1ccc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1OC	5018709	DNDBZXWZXBPHSC-WEVVVXLNSA-N	306.274	0.681	0	40	DCAB	
CCOC(=O)Nc1ccc(S(=O)(=O)NCCCO)cc1	6655692	FBSPUUSPMKWADE-UHFFFAOYSA-N	302.352	0.916	0	40	DCAB	
CC(=O)Nc1ccc(S(=O)(=O)Nc2n[nH]cc2C(N)=O)cc1	6692612	UBXDWKHRHLDINX-UHFFFAOYSA-N	323.334	0.268	0	40	DCAB	
O=S(=O)(c1cc(Cl)ccc1Cl)N(CCO)CCO	11566233	MTVPPTPAJIUJAJ-UHFFFAOYSA-N	314.190	0.969	0	40	DCAB	
Cn1cnc(NC(=O)[C@H]2CC(=O)N(c3cccc(F)c3)C2)n1	19291805	UFYLJZJQLKZCEM-VIFPVBQESA-N	303.297	0.946	0	40	DCAB	
CN(Cc1ncc(C(=O)O)c(=O)[nH]1)S(=O)(=O)c1ccccc1	20134298	SVGYUJIOLQTGJU-UHFFFAOYSA-N	323.330	0.289	0	40	DCAB	
O=C(CN1CCC(O)CC1)N[C@H]1CCN(Cc2ccccc2)C1	20950986	BWVBNXBPBYRCQJ-INIZCTEOSA-N	317.433	0.834	0	40	DCAB	
Cc1ccc(OCC(=O)OCc2nc(N)nc(N(C)C)n2)cc1	24976914	WHKOPNKZIUOYHI-UHFFFAOYSA-N	317.349	0.950	0	40	DCAB	
C[C@@H](NC(=O)Cn1nnn(-c2cccs2)c1=O)[C@H]1CCCO1	27893232	INTJBTCCCDTTRD-NXEZZACHSA-N	323.378	0.174	0	40	DCAB	
NC(=O)[C@@H]1CC(C(=O)NCc2ccccn2)=NN1c1ccccc1	29435506	HZKREMZLEYODJN-HNNXBMFYSA-N	323.356	0.818	0	40	DCAB	
CCC(C)(C)NC(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1	29864917	MTXPNFATOZNQQT-UHFFFAOYSA-N	304.350	0.551	0	40	DCAB	
CN1N=C(C(=O)Nc2ccc(N3CCOCC3)cn2)CCC1=O	30975650	DLMGGEPOXRWHSD-UHFFFAOYSA-N	317.349	0.465	0	40	DCAB	
CCCn1nnnc1COC(=O)c1ccccc1-n1cnnn1	32745261	HFIQGPABRQVSSI-UHFFFAOYSA-N	314.309	0.416	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)O)ccc1N1CCOCC1	36720837	VEDONXDTTKXXFZ-UHFFFAOYSA-N	300.336	0.130	0	40	DCAB	
OCCN(CCO)C[C@@H](O)COCC[C@H]1C[C@H]2CC[C@@H]1C2	41690389	IZBYPEFUOYFAOY-XUWVNRHRSA-N	301.427	0.477	0	40	DCAB	
Cn1cc(Br)cc1C(=O)N1CCO[C@@H](C(=O)O)C1	43700689	OVNWEECAXRJXIR-SECBINFHSA-N	317.139	0.713	0	40	DCAB	
CN(CC(=O)NC12CC3CC(CC(C3)C1)C2)S(C)(=O)=O	46112593	PRWZLGIRTPQUTC-UHFFFAOYSA-N	300.424	0.963	0	40	DCAB	
C[C@@H](C(=O)O)N(C)S(=O)(=O)c1cccc2nsnc12	54053501	WXMDJZZIIQWKOH-LURJTMIESA-N	301.349	0.785	0	40	DCAB	
CN(C)C(=O)CN(C)S(=O)(=O)c1cnn(-c2ccccc2)c1	58267202	ILJKVEGUMQCTFL-UHFFFAOYSA-N	322.390	0.581	0	40	DCAB	
CCS(=O)(=O)N1CCC(C(=O)NC[C@H]2CCCN2C)CC1	58330666	XPBDQFKZAMBGJG-CYBMUJFWSA-N	317.455	0.259	0	40	DCAB	
CN1CCN(C(=O)NCCS(C)(=O)=O)Cc2ccccc21	69306091	FTSLXPBHKCXBTG-UHFFFAOYSA-N	311.407	0.693	0	40	DCAB	
O=C(CN1CCC(N2CCNC2=O)CC1)NCc1ccccc1	69348442	YMVXHOPSTKYTNO-UHFFFAOYSA-N	316.405	0.792	0	40	DCAB	
Cc1cc(NC(=O)CCN2CCO[C@H](Cn3cccn3)C2)no1	69418236	ZUNYBEOXKDATAE-ZDUSSCGKSA-N	319.365	0.909	0	40	DCAB	
CCn1c(CN2CCO[C@@H](C(N)=O)C2)nc2c(F)cccc21	69594615	RJLRFZNQEIGMON-GFCCVEGCSA-N	306.341	0.881	0	40	DCAB	
Cc1cn2c(n1)CC[C@H](NC(=O)c1ccc(S(C)(=O)=O)o1)C2	72281603	UINYCSWRTZIMPZ-JTQLQIEISA-N	323.374	0.933	0	40	DCAB	
Cc1nc(Nc2cnccn2)cc([C@H]2CCCN2C(=O)CN)n1	72360894	LJWQVKYHJYEYGR-GFCCVEGCSA-N	313.365	0.941	0	40	DCAB	
C[C@@H]1CN(C[C@@H]2CN(C)CCO2)CCN1Cc1nccn1C	75132002	QCSLQIRTUHZUKY-CABCVRRESA-N	307.442	0.257	0	40	DCAB	
C[C@@H]1CCC(=O)C[C@H](SC[C@H](O)C(=O)O)CCC(=O)O1	77257146	OGTDCWCKOKLYSK-IEBDPFPHSA-N	304.364	0.999	0	40	DCAB	biogenic,in-vitro
CNS(=O)(=O)C[C@H]1CCCN1C(=O)CCc1ccco1	79019009	DXVCDMULQPVIKV-LLVKDONJSA-N	300.380	0.752	0	40	DCAB	
COc1ccc([C@@H](O)CNC(=O)N[C@H]2CCCCNC2=O)cc1	89438843	NXEVUEKGWBXOQV-KBPBESRZSA-N	321.377	0.697	0	40	DCAB	
CCCNc1ncc(CN2CCN(C(C)=O)C[C@@H](O)C2)cn1	91770306	DRTOWZMDIMRTRQ-AWEZNQCLSA-N	307.398	0.324	0	40	DCAB	
CCOC(=O)[C@]1(C)N[C@H](c2ccco2)[C@H]2C(=O)N(CC)C(=O)[C@H]21	95252480	PVFHPTHINWHKPS-PVTKRXDGSA-N	320.345	0.867	0	40	DCAB	
CCOC(=O)[C@H]1CCCCN1CCN1C(=O)NC(C)(C)C1=O	95948702	HBYASDYWBJRVFL-LLVKDONJSA-N	311.382	0.734	0	40	DCAB	
COCc1nn(CCn2cc(Br)cn2)c(=O)o1	95990888	WFINHROMIKJMSA-UHFFFAOYSA-N	303.116	0.642	0	40	DCAB	
O=C1CO[C@]2(COCCN(CC3CC3)C2)CN1c1ccccn1	96051377	FFXRGTMMVVLHPM-KRWDZBQOSA-N	317.389	0.926	0	40	DCAB	
CN(C)C(=O)Cn1cc2c(n1)[C@H](CNCc1ccco1)OCC2	96059724	DUHYUDPMLRNTJD-AWEZNQCLSA-N	318.377	0.968	0	40	DCAB	
CNC(=O)CO[C@@H]1CO[C@@]2(CCN(Cc3ccncc3F)C2)C1	96072297	PWEUNNWKNLWBPY-BBRMVZONSA-N	323.368	0.717	0	40	DCAB	
Cn1ccnc1CN1CCCn2c(nnc2Cn2cnnc2)C1	96259676	QTQCYTWMBOFMBJ-UHFFFAOYSA-N	313.369	0.057	0	40	DCAB	
COC(=O)C1=NN[C@@H]2C(=O)N(c3ccc(C)cc3C)C(=O)[C@@H]12	100056113	CGPGAUDCVLLLEW-MNOVXSKESA-N	301.302	0.294	0	40	DCAB	
COc1cc([C@@H]2C=C(C(=O)O)Nc3nnnn32)cc(OC)c1O	101675777	ZQVFQQLKHZZYOM-QMMMGPOBSA-N	319.277	0.379	0	40	DCAB	
CS(=O)(=O)N1Cc2ccnn2[C@H](CCN2CCCC2=O)C1	247550569	VTBUWNLHEVINAY-GFCCVEGCSA-N	312.395	0.212	0	40	DCAB	
NC(=O)[C@@H]1CCCC[C@@H]1N[C@H]1CCN(CC(F)(F)F)C1=O	249089687	CWCULIKULCJJDQ-UTLUCORTSA-N	307.316	0.783	0	40	DCAB	
COCCN1C(=O)CO[C@H]2CN(Cc3cccc(F)c3)C[C@@H]21	257244848	INBGBJSRNUCFJM-GJZGRUSLSA-N	308.353	0.884	0	40	DCAB	
CN(CC(=O)N1CCO[C@H](c2nccnc2N)C1)C1CCCC1	257265702	LZXURFSWFNFNTJ-ZDUSSCGKSA-N	319.409	0.833	0	40	DCAB	
O=C(CC1CCOCC1)NC[C@@]1(O)CCN(c2cnccn2)C1	257273294	NGADSOHUWQAVAG-INIZCTEOSA-N	320.393	0.351	0	40	DCAB	
Cc1c[nH]c([C@@H]2CN(C(=O)CCc3ccnn3C)CCO2)n1	257302831	SEQRPYLEJYUMSV-ZDUSSCGKSA-N	303.366	0.984	0	40	DCAB	
O=C(C1CCNCC1)N1CCOC[C@H]1CCc1cnccn1	257337213	YRXKQYABTVMNHV-OAHLLOKOSA-N	304.394	0.636	0	40	DCAB	
CN1c2ncccc2S(=O)(=O)N(C)[C@@H]2CN(CC3CC3)C[C@H]21	306141197	VOCSPVVGTKZYMS-CHWSQXEVSA-N	322.434	0.615	0	40	DCAB	
CCOc1ccc(CNC(=O)C(=O)NCCCN(C)C)cc1	408706719	DECYNUKLDLZAOL-UHFFFAOYSA-N	307.394	0.769	0	40	DCAB	
O=C(C[S@](=O)c1ccc2[nH]ncc2c1)NC[C@@H]1CCCO1	566784278	QZKPABVWCMXOPS-MQJDWESPSA-N	307.375	0.966	0	40	DCAB	
Cc1cc(C)c(S(=O)(=O)NCc2nc(C(N)=O)co2)s1	585091924	KJGGOCXJFCPQLH-UHFFFAOYSA-N	315.376	0.930	0	40	DCAB	
O=C1NC(=O)[C@@]2(CCN(c3ncc(Br)cn3)C2)N1	605697508	LGMQDMTZRHIXCX-JTQLQIEISA-N	312.127	0.027	0	40	DCAB	
COCC[C@@](C)(O)CNC(=O)C(=O)NCc1ccc(OC)cc1	1565523786	VZBLBNXEHDKJGQ-MRXNPFEDSA-N	324.377	0.215	0	40	DCAB	
COc1cccc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1	224226	IZYDQKLPGPHETC-UHFFFAOYSA-N	311.319	0.181	0	40	DCAB	
CN(C)C(=O)CCNS(=O)(=O)c1ccc2c(c1)OCCO2	47651859	OKYGTFJKRYVMMU-UHFFFAOYSA-N	314.363	0.214	0	40	DCAB	
Cn1c(=O)cc(N2CCN(c3ccc(F)cc3)CC2)[nH]c1=O	4033782	FFLWWDFVIGFWRE-UHFFFAOYSA-N	304.325	0.539	0	40	DCAB	
NC(=O)C1(CNC(=O)c2n[nH]c3ccccc23)CCOCC1	47931149	KHQCOJZISWDOMS-UHFFFAOYSA-N	302.334	0.575	0	40	DCAB	
COc1ccc(CC(=O)O)cc1S(=O)(=O)N1CCOCC1	3280961	RPZLZRBTEXGDMP-UHFFFAOYSA-N	315.347	0.343	0	40	DCAB	
Cn1ccc(C(=O)N2CCN([C@@H]3CCC[C@H]3O)CC2)cc1=O	84321545	JOIGLWJGCTVLTM-ZIAGYGMSSA-N	305.378	0.057	0	40	DCAB	
COc1c(CNCCn2nc3ccccn3c2=O)c(C)nn1C	58406438	QNWQCMRICNXRMI-UHFFFAOYSA-N	316.365	0.336	0	40	DCAB	
Cc1cnc(C(=O)NCc2ccc(N3CCOCC3)nc2)cn1	10718483	OTLCFPPXXFCXTC-UHFFFAOYSA-N	313.361	0.947	0	40	DCAB	
FC(F)(F)c1nnc2ccc(NCCN3CCOCC3)nn12	28707480	CJDGKTNOGVMFJA-UHFFFAOYSA-N	316.287	0.887	0	40	DCAB	
CCOc1ccc(S(=O)(=O)N[C@H]2CCCn3ncnc32)cn1	97081397	NXQIUHFSGUCNSL-NSHDSACASA-N	323.378	0.885	0	40	DCAB	
C[C@@H](C(=O)NCc1ccc(-n2cccn2)cc1)S(C)(=O)=O	49744610	PMSRHQDZXJYJDC-NSHDSACASA-N	307.375	0.922	0	40	DCAB	
CC/C=C(\C)C(=O)N1CCN([C@H](C)C(=O)N2CCOCC2)CC1	97315685	OHRGUEJYIHEMGF-ZXZGFYSFSA-N	323.437	0.734	0	40	DCAB	
CCOCCCNC(=O)c1cccc(S(=O)(=O)NC)c1	6935865	SZKLPKKLSLFQCY-UHFFFAOYSA-N	300.380	0.751	0	40	DCAB	
Cc1csc(SCC(=O)N[C@H]2CCS(=O)(=O)C2)n1	7195767	APUCLSXAPPVDPT-QMMMGPOBSA-N	306.434	0.847	0	40	DCAB	
Cn1cc([C@H]2CCCN2CCN2C(=O)NC(C)(C)C2=O)cn1	71797215	SUPORJYWXMSUNO-GFCCVEGCSA-N	305.382	0.887	0	40	DCAB	
Cc1n[nH]cc1CNCCNS(=O)(=O)Cc1ccccc1	97160111	YDEALVMRYXSOMG-UHFFFAOYSA-N	308.407	0.927	0	40	DCAB	
O=C1CCCN1C[C@H](O)CNCc1cnc(N2CCCC2)nc1	75125751	UIEIXTXLRDVOOF-CQSZACIVSA-N	319.409	0.150	0	40	DCAB	
O=C(NCCCn1cncn1)NC[C@H](O)c1ccccc1F	89813260	VUDZBZPRDFNRRF-ZDUSSCGKSA-N	307.329	0.840	0	40	DCAB	
COCC(=O)N1CC2(C1)[C@@H](COCC1CC1)CCS2(=O)=O	306129516	IFQJHUQWQQGTAY-GFCCVEGCSA-N	317.407	0.075	0	40	DCAB	
N=C(N)SCCN(CCSC(=N)N)CCSC(=N)N	31554209	GGDUORJVTMUGNU-UHFFFAOYSA-N	323.517	0.168	0	40	DCAB	
COC(=O)c1nn(CC(=O)O)cc1I	72339422	YBXHTNNCGSTQKW-UHFFFAOYSA-N	310.047	0.359	0	40	DCAB	
C[C@H]1c2ncc(Cn3cccn3)n2CCN1S(=O)(=O)C1CC1	96201271	ZXMLWWVHKHZTIP-NSHDSACASA-N	321.406	0.997	0	40	DCAB	
O=C(c1ccccc1)N1CCS(=O)(=O)[C@@H]2CCNCC[C@@H]21	96251617	NFEHVQWEFKELBY-UONOGXRCSA-N	308.403	0.678	0	40	DCAB	
C[C@@H](C(=O)N1CCOCC1)N1CCN(c2ncccc2F)CC1	95433671	UMZRHPYFTJACMY-ZDUSSCGKSA-N	322.384	0.590	0	40	DCAB	
O=c1cc(Cn2ccnc2)nc2n1CCCN(c1ncccn1)C2	96059605	ISRPLFHIXXGTJN-UHFFFAOYSA-N	323.360	0.688	0	40	DCAB	
Cn1cc(C(=O)N2CCO[C@H](CCc3cc(O)ncn3)C2)cn1	257283199	OXECGNCIFIDJQI-CYBMUJFWSA-N	317.349	0.390	0	40	DCAB	
CS(=O)(=O)c1cn[nH]c1[C@@H]1CCN(C(=O)Cn2cccn2)C1	257334355	YFNSPTOCSLYNAD-SNVBAGLBSA-N	323.378	0.026	0	40	DCAB	
CCO[C@@H]1CN(S(=O)(=O)c2cccnc2)Cc2ccnn2C1	253383550	LXOZBTXKERIXIP-CYBMUJFWSA-N	322.390	0.888	0	40	DCAB	
COc1ccc(C(=O)NCc2nc(OC)nc(OC)n2)cc1	575603690	ITPKDITZPUIHSY-UHFFFAOYSA-N	304.306	0.827	0	40	DCAB	
COc1ccccc1CC(=O)N(C)[C@@H]1CC[C@@H](C(N)=O)[C@@H]1O	585280143	BJIZXKPRICJEPY-JMSVASOKSA-N	306.362	0.321	0	40	DCAB	
CNC(=O)CC[C@]1(OC)CCCN(C(=O)Cc2nonc2C)C1	585277539	MTWANMFWAMVZKW-OAHLLOKOSA-N	324.381	0.454	0	40	DCAB	
Cc1ccc(OCC2CCN(S(=O)(=O)N(C)C)CC2)nn1	1775996302	SPDCARFFFIOHGI-UHFFFAOYSA-N	314.411	0.682	0	40	DCAB	
COC(=O)[C@]1(NC(=O)c2nc(C)n3c2CCCC3)CCOC1	88328340	LQEBKBWGOLWDDA-HNNXBMFYSA-N	307.350	0.590	0	40	DCAB	
Cn1nc(CNC(=O)CN2C(=O)CCC2=O)c2c1CCCC2	96099118	LDNZYRZLHIGJLK-UHFFFAOYSA-N	304.350	0.064	0	40	DCAB	
CCc1nc(Cl)c(C)c(N(C)CCNS(C)(=O)=O)n1	96449401	AOFDUWJZZYCVSS-UHFFFAOYSA-N	306.819	0.986	0	40	DCAB	
Cn1cnc(NC(=O)[C@@H]2CC(=O)N(c3cccc(F)c3)C2)n1	19291806	UFYLJZJQLKZCEM-SECBINFHSA-N	303.297	0.946	0	40	DCAB	
Cc1nnc2c(N3CCO[C@H](C(=O)N4CCCC4)C3)nccn12	1889119468	QSGLGGOJLIZQLR-LBPRGKRZSA-N	316.365	0.260	0	40	DCAB	
Cn1nc(C(=O)N2CC(Cn3cc(Cl)cn3)C2)ccc1=O	1889125007	LHMWSDDXEDWQTQ-UHFFFAOYSA-N	307.741	0.402	0	40	DCAB	
O=C([C@H]1CN(c2ccn3nccc3n2)CCO1)N1CCCCC1	2086860411	QDLPPQDRNYAKJT-CYBMUJFWSA-N	315.377	0.947	0	40	DCAB	
CC(C)(C)OC(=O)NCCNC(=O)C(=O)Nc1cccc(O)c1	40288200	IMUDOBGIMRYMSA-UHFFFAOYSA-N	323.349	0.972	0	40	DCAB	
CCOC(=O)N1CCC[C@H](C(=O)N[C@H]2CCS(=O)(=O)C2)C1	30805316	UGNYTACDRJBNHI-QWRGUYRKSA-N	318.395	0.158	0	40	DCAB	
O=C(O)/C=C/C(=O)Nc1ccccc1NC(=O)/C=C/C(=O)O	116571	BUZUJIODQZZMDT-KQQUZDAGSA-N	304.258	0.845	0	40	DCAB	
CC1CCC2(CC1)NC(=O)N(CC(=O)O[C@@H]1CCOC1=O)C2=O	41295015	PRLWLEWOXSYDJU-KGXJWFGYSA-N	324.333	0.346	0	40	DCAB	
Cn1nnc(NC(=O)COc2ccc(Br)cc2)n1	558068	OOCHIUFTCRRGTO-UHFFFAOYSA-N	312.127	0.990	0	40	DCAB	
COCCn1cc(NC(=O)N2CC[S@@](=O)C(C)(C)C2)cn1	79076194	AMJWQPNINVURJX-NRFANRHFSA-N	314.411	0.904	0	40	DCAB	
CCNC(=O)c1ccc2c(c1)nc1n2CCN(C[C@@H](C)O)C1	23411520	OHQNHXYWDKCMEJ-LLVKDONJSA-N	302.378	0.982	0	40	DCAB	
CCNC(=O)NC(=O)[C@@H](C)N1CCN(c2ccccn2)CC1	23623905	WOOBCKDCEOKMFK-GFCCVEGCSA-N	305.382	0.438	0	40	DCAB	
C[C@@H](OC(=O)[C@@H]1CCCO1)C(=O)Nc1ccc(C(N)=O)cc1	7034041	JANBPAHONQPWCG-SKDRFNHKSA-N	306.318	0.835	0	40	DCAB	
CN(CCOc1ccccc1)Cc1cc(=O)n(C)c(=O)n1C	56650066	PLBPPIIGKMHASB-UHFFFAOYSA-N	303.362	0.595	0	40	DCAB	
CC(=O)N[C@@H]1CCCN(C(=O)C[S@](=O)[C@H](C)C(C)C)C1	107523545	RSJLQBQELXUNNA-JNHSQIPHSA-N	302.440	0.907	0	40	DCAB	
CC(C)(O)CNC(=O)CCCN1C(=O)c2ccccc2C1=O	36111305	KOPDXVKUONZBNS-UHFFFAOYSA-N	304.346	0.950	0	40	DCAB	
C[C@H]1CCCN(C(=O)CCn2cnc3c(cnn3C)c2=O)C1	29510474	XHQYXPMPSJYONZ-NSHDSACASA-N	303.366	0.779	0	40	DCAB	
NC(=O)c1ccccc1NC(=O)C[C@@H](CN1CCCC1)C(=O)O	72325326	QPWZHHGQIXBOPV-NSHDSACASA-N	319.361	0.911	0	40	DCAB	biogenic
COc1cc(NC(=O)C[C@@H]2C(=O)Nc3ncnn32)cc(OC)c1	13691787	KWVOMUZKRXGERO-LLVKDONJSA-N	317.305	0.817	0	40	DCAB	
CN(C(=O)CSc1ncccn1)[C@H]1CCS(=O)(=O)C1	6912613	QFNPYRHBJBIMMG-VIFPVBQESA-N	301.393	0.214	0	40	DCAB	
C[C@@H]1CN(CC2CCN(CCS(N)(=O)=O)CC2)C[C@@H](C)O1	69951753	UDJOUDSOYQXRQO-CHWSQXEVSA-N	319.471	0.096	0	40	DCAB	
CCNS(=O)(=O)[C@H]1CCN(C(=O)CCC(F)(F)F)C1	92560790	QRTWGGQWVILBDM-QMMMGPOBSA-N	302.318	0.869	0	40	DCAB	
O=C1CCCN1C[C@H]1CO[C@@H]2CN(C(=O)N3CCCC3)C[C@H]12	306144873	ZRDKBYLYELMNAP-BFHYXJOUSA-N	307.394	0.771	0	40	DCAB	
CC(C)N1C(=O)C[C@@H](Nc2nc(O)c3cnn(C)c3n2)C1=O	537834039	YMVNUWUFECDZHP-MRVPVSSYSA-N	304.310	0.017	0	40	DCAB	
CCN1CCN(S(=O)(=O)c2cncc(Cl)c2N)CC1	72210795	HEHXZFYHPJSXHL-UHFFFAOYSA-N	304.803	0.643	0	40	DCAB	
COC[C@@H]1C[C@@H]2OCCN(S(=O)(=O)c3cn(C)cn3)[C@H]2C1	96250378	TYGYVMRLEZIMCC-SRVKXCTJSA-N	315.395	0.235	0	40	DCAB	
CS(=O)(=O)N1CC[C@H]2[C@H]1CCN2C(=O)c1cscn1	96205787	FZMUXQKQSBTEKU-VHSXEESVSA-N	301.393	0.392	0	40	DCAB	
O=C(C[C@]12COC[C@H]1CN(c1ncccn1)C2)N1CCCCO1	96207415	SBTIOIHGAAJLGZ-CJNGLKHVSA-N	318.377	0.874	0	40	DCAB	
Cn1ccc2cc(NC(=O)CCc3n[nH]c(=O)[nH]c3=O)ccc21	95474337	MSSROIZTAWVKQB-UHFFFAOYSA-N	313.317	0.521	0	40	DCAB	
COCCCNC(=O)[C@H]1CCCN(c2ccc(OC)nn2)C1	95476189	NMPDFJRPFUZTCG-LBPRGKRZSA-N	308.382	0.854	0	40	DCAB	
NC1(C(=O)N2CCOC[C@@H](Cc3ccncn3)C2)CCCC1	257337108	YRKORMIVGWOCQU-ZDUSSCGKSA-N	304.394	0.766	0	40	DCAB	
CN(CC(=O)N1CC[C@H](O)[C@]2(CCCO2)C1)Cc1cccnc1	257279408	OGKPFOGLZNSCPV-RDJZCZTQSA-N	319.405	0.656	0	40	DCAB	
O=C(O)Cc1ccc(O[C@@H]2CN(Cc3c[nH]cn3)C[C@H]2O)cc1	257224556	FCHFDDQYCGXCOM-HUUCEWRRSA-N	317.345	0.661	0	40	DCAB	
COc1ccccc1CCC(=O)N(C)[C@@H]1COC[C@@H](OC)[C@H]1O	585285621	FMKPGNLLQFHDBV-UNEWFSDZSA-N	323.389	0.861	0	40	DCAB	
Cn1cc(/C=C/C(=O)N[C@@H]2CC[C@@H](N3CCCC3)[C@@H]2O)cn1	585290967	YMGZGGUINAHFRA-CUBFUVFKSA-N	304.394	0.537	0	40	DCAB	
CN1C(=O)N[C@](C)([C@H]2CCCN(CCc3cnn(C)c3)C2)C1=O	76058826	BCHCLJQDSGPWNI-XJKSGUPXSA-N	319.409	0.615	0	40	DCAB	
O=C(O)[C@H]1COCCN1S(=O)(=O)c1c[nH]c2ncccc12	88376565	TUWHRLXFTPBSSU-SECBINFHSA-N	311.319	0.037	0	40	DCAB	
CN(CCNS(C)(=O)=O)c1cncc(Br)c1	96429506	SETQZAMRRJGVDJ-UHFFFAOYSA-N	308.201	0.830	0	40	DCAB	
Cc1nc(CN2C[C@H](O)[C@@H](n3cc(C)c(O)nc3=O)C2)cs1	1615192159	RLBSDHORFXDMFL-RYUDHWBXSA-N	322.390	0.440	0	40	DCAB	
Cc1ccc(-c2cc(N)c(=O)n(CC(=O)NCC3CC3)n2)o1	19216735	LACQVZZKACRLDA-UHFFFAOYSA-N	302.334	0.920	0	40	DCAB	
O=C(c1cnn(-c2ccccc2)n1)N1CC[C@@H](n2ccnn2)C1	206929889	PCHRCOVRRTYEDJ-CYBMUJFWSA-N	309.333	0.946	0	40	DCAB	
CC(=O)c1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1	19925685	KRFFCVZEYUBDMZ-UHFFFAOYSA-N	312.391	0.188	0	40	DCAB	
O=C(O)[C@@H]1[C@@H]2C(=O)N(CCCn3ccnc3)C[C@@]23C=C[C@H]1O3	100478736	HNARYFHSHQGQAZ-ZAZJYDDPSA-N	303.318	0.140	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc(-n2ccnc2)nc1	40493501	DISRJJWKLBKDCH-NSHDSACASA-N	306.347	0.184	0	40	DCAB	
COC(=O)[C@@H](NC=O)[C@](O)(c1ccc(OC)cc1)C(F)(F)F	160720	YMSFIWDVMABWCQ-ZYHUDNBSSA-N	321.251	0.733	0	40	DCAB	
O=C(NCCNc1ncccn1)[C@@H]1COc2ccccc2O1	40513659	IFAXEMUTEGSTKD-ZDUSSCGKSA-N	300.318	0.845	0	40	DCAB	
O=C1C[C@H](c2ccccc2)N(C(=O)CN2CCCC2=O)CCN1	47229000	XAASFBXCFABDPL-CQSZACIVSA-N	315.373	0.699	0	40	DCAB	
CCOC(=O)[C@@H](C[C@@](CO)(C(C)=O)C(=O)OCC)C(C)=O	1670537	VTQKQEPGWWARIG-SMDDNHRTSA-N	302.323	0.276	0	40	DCAB	
Cc1ccccc1OC[C@@H](O)COC(=O)CCS(=O)(=O)O	1681382	LDTBADNAVPAMMP-LLVKDONJSA-N	318.347	0.556	0	40	DCAB	
O=C(NCc1ccc2c(c1)OCCO2)N[C@@H]1CCCCNC1=O	43162818	QKSWQCZWHNEJCE-GFCCVEGCSA-N	319.361	0.926	0	40	DCAB	
COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)N(C)C)c1	25658208	VFDAZFWZIMBLOC-UHFFFAOYSA-N	316.379	0.413	0	40	DCAB	
Cc1n[nH]c2ncc(C(=O)NCC3(C(N)=O)CCOCC3)cc12	57010382	DZOBBDDENWKNSX-UHFFFAOYSA-N	317.349	0.278	0	40	DCAB	
CCc1ccc(S(=O)(=O)N(CCOC)CC(N)=O)s1	58174218	SCNHCQLRGGMWSF-UHFFFAOYSA-N	306.409	0.433	0	40	DCAB	
COc1cccc(OC)c1C(=O)O[C@@H](C)C(=O)N1CCNC1=O	58152679	XAJKSJXHZAJAGC-VIFPVBQESA-N	322.317	0.801	0	40	DCAB	
CCOC(=O)CCCNS(=O)(=O)N1C[C@H](C)O[C@H](C)C1	58264330	RDYODPGLQDARCE-PHIMTYICSA-N	308.400	0.273	0	40	DCAB	
O=C(NCCCn1cccn1)N1CCN(c2cnccn2)CC1	44968370	NXGQIWWYIRXKSD-UHFFFAOYSA-N	315.381	0.595	0	40	DCAB	
O=C(NC[C@@H]([C@@H]1CCOC1)N1CCOCC1)Nc1ccncc1	44967831	FXJYSNDRWBJSAY-HIFRSBDPSA-N	320.393	0.940	0	40	DCAB	
CC(=O)N1CCN([C@@H]2CN(Cc3cnc(C)cn3)C[C@@H]2C)CC1	76055842	SBGNEVQJFNBQJB-SUMWQHHRSA-N	317.437	0.769	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)N2C[C@H](C)OC[C@@H]2C)n(C)c1	45449076	IFOVNAKLQOYTNM-UWVGGRQHSA-N	315.395	0.183	0	40	DCAB	
CCc1ccc(C(=O)N2CCC[C@H](NS(C)(=O)=O)C2)o1	29202911	WARKXFXZNUWMOI-JTQLQIEISA-N	300.380	0.996	0	40	DCAB	
CCc1cccc(N2C[C@H](C(=O)N(C)CC(N)=O)CC2=O)c1	46980107	OFXGLSYAFBAFKR-GFCCVEGCSA-N	303.362	0.546	0	40	DCAB	
C[C@@H]1CCCCN1S(=O)(=O)N1CCC(CC(N)=O)CC1	48670958	KAIHTUXQCWXJTB-LLVKDONJSA-N	303.428	0.693	0	40	DCAB	
CC(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCO3)C1=O	5077238	ANZCCIVWEWKPQH-OAHLLOKOSA-N	304.302	0.814	0	40	DCAB	
COc1cc(F)c(S(=O)(=O)N[C@H]2CCCNC2)cc1OC	71397451	ZDKKOEVMXOLKNM-VIFPVBQESA-N	318.370	0.873	0	40	DCAB	
CCOCCN1CCN(CC(=O)NCc2ccco2)C[C@@H]1C	70020687	FYWDXHCWSVQGCG-AWEZNQCLSA-N	309.410	0.938	0	40	DCAB	
C[C@H]1CC[C@@H](C(N)=O)CN1C(=O)c1cnc2n(c1=O)CCS2	71830214	RDXCSXDXKKSYLL-DTWKUNHWSA-N	322.390	0.075	0	40	DCAB	
CN(C1CCN(c2ncnc3c2cnn3C)CC1)S(C)(=O)=O	97160172	AFYHSMGAIKRRSD-UHFFFAOYSA-N	324.410	0.224	0	40	DCAB	
O=C1NCC[C@@]12CN(Cc1cccnc1)CC21CCNCC1	306131691	KMTKTQWIFDVUAT-QGZVFWFLSA-N	300.406	0.773	0	40	DCAB	
O=C(Cc1noc(C(=O)NC2CC2)n1)NCc1ccccc1	36359901	ZXRMJWGXFCDJGU-UHFFFAOYSA-N	300.318	0.821	0	40	DCAB	
C[C@@H]1CCCCN1C(=O)CN1CCN(CCn2cncn2)CC1	328853365	JEMGTHZIOSVCCC-OAHLLOKOSA-N	320.441	0.297	0	40	DCAB	
CNS(=O)(=O)CC(=O)NCCCc1ccccc1Cl	195536538	QDNRXYURTWMRSX-UHFFFAOYSA-N	304.799	0.938	0	40	DCAB	
COc1cccc([C@@H]2CC(=O)N(C3CCNCC3)CC(=O)N2)c1	91689959	YCNFERCBEOSIQK-HNNXBMFYSA-N	317.389	0.837	0	40	DCAB	
CS(=O)(=O)NCc1cn2c(n1)CN(Cc1ccccn1)CC2	96197402	OPZBXTSCWFEAMJ-UHFFFAOYSA-N	321.406	0.343	0	40	DCAB	
O=S(=O)(C1CC1)N1CC[C@@]2(C[C@@H](Nc3ncccn3)CO2)C1	96047760	KDPOIPXIBXNVHY-BXUZGUMPSA-N	324.406	0.614	0	40	DCAB	
CC(=O)Nc1cnn(CC2CCN([C@@H]3COC[C@@H]3O)CC2)c1	257312551	UOMMJXOTBVRTSB-CABCVRRESA-N	308.382	0.313	0	40	DCAB	
O=C(CN1CCO[C@H](Cn2cccn2)C1)Nc1ccncc1	69877716	WOFKAUVHJBAZOY-AWEZNQCLSA-N	301.350	0.618	0	40	DCAB	
CCOC(=O)[C@]1(COC)CCCN(C(=O)N[C@@H]2CCOC2)C1	252485280	GQBSEKWCSSPSEG-IUODEOHRSA-N	314.382	0.777	0	40	DCAB	
CNC(=O)[C@H]1CN(C(=O)c2ccc(F)cc2)CCN1C(C)=O	257258767	KVLKIBATFSLOSX-CYBMUJFWSA-N	307.325	0.245	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CC[C@@](O)(CN(C)C)C2)cc1	257277879	NZWMDJFSAKMARY-CQSZACIVSA-N	314.407	0.382	0	40	DCAB	
C[C@]1(NC(=O)Nc2ncnc3[nH]cnc23)CCS(=O)(=O)C1	575424661	VCNYCPWJGOTCKN-NSHDSACASA-N	310.339	0.052	0	40	DCAB	
CNCC(=O)N1CCOC[C@](O)(COc2ccc(C)cc2)C1	585269432	UGDDKOFCOXWWOA-INIZCTEOSA-N	308.378	0.183	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CN(Cc2ccccc2)Cc2ccnn21	585112108	LJHUBMXEIPYVJP-OAHLLOKOSA-N	320.418	0.989	0	40	DCAB	
CCOC[C@H]1Cc2c(ncn2C)CN1C(=O)Cc1ccn(C)n1	585094899	SUSWYUCRBAVIHO-CYBMUJFWSA-N	317.393	0.686	0	40	DCAB	
Cc1cc(C(=O)N2CCC(CN3CCOCC3)CC2)n(C)n1	71818889	ZRPOZTPBIGBONP-UHFFFAOYSA-N	306.410	0.913	0	40	DCAB	
O=C(CC(F)(F)F)N1CCN(c2ncnc3[nH]cnc23)CC1	60211275	UBJPKRPUURKPCI-UHFFFAOYSA-N	314.271	0.954	0	40	DCAB	
CCOC(=O)c1ccc(/N=c2\[nH]c3nonc3[nH]\c2=N\N)cc1	6026566	YCFOXDHPWWQOPQ-UHFFFAOYSA-N	315.293	0.063	0	40	DCAB	
CNC(=O)COC(=O)Cn1cnc2c(oc3ccccc32)c1=O	17152185	QZTUVHAPKJPEOT-UHFFFAOYSA-N	315.285	0.432	0	40	DCAB	
CC1(C)Oc2ccc(S(=O)(=O)NCCO)cc2NC1=O	12187643	GHKNIAIMFGAYOA-UHFFFAOYSA-N	300.336	0.067	0	40	DCAB	
C[C@H]1CN(c2ccnc3c2c(=O)n(C)c(=O)n3C)C[C@H](C)O1	12227251	ZNSXQVCVDGITFH-UWVGGRQHSA-N	304.350	0.246	0	40	DCAB	
CSCC[C@H](N)C(=O)n1nc(C(=O)O)nc1Br	1857778748	WVMPRCHEWOYRQI-BYPYZUCNSA-N	323.172	0.459	0	40	DCAB	
CC(C)N1C[C@]2(COCC1=O)CN(C(=O)C1CCC1)CCO2	2037983750	DNNBCDPLNSTDJM-INIZCTEOSA-N	310.394	0.651	0	40	DCAB	
Cc1c(C(=O)N2CC[C@]3(COCC(=O)N(C)C3)C2)cnn1C	2037984724	LJOWYEPMETVNCV-OAHLLOKOSA-N	306.366	0.049	0	40	DCAB	
CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)NN1CCN(C)CC1)[C@H]2C(=O)O	102329561	CDEOFGHMHCLJDG-GBOPCIDUSA-N	321.421	0.958	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc(S[C@H]2CCOC2=O)nc1	22224797	URUVZAAQGVISDB-VIFPVBQESA-N	302.377	0.740	0	40	DCAB	
COC(=O)C[C@](OC(=O)c1ccccc1)(C(C)=O)C(=O)OC	2044934	GWHOZIQATXRFPL-HNNXBMFYSA-N	308.286	0.907	0	40	DCAB	
CN1C(=O)C(=C2C(=O)Nc3ccccc32)C(=O)N(C)C1=S	5668641	QKNNHGGCMMWQTD-UHFFFAOYSA-N	301.327	0.608	0	40	DCAB	
C[C@@H](OC(=O)CN(C)c1ncccn1)C(=O)NC1CCCC1	23173925	VWORCUVJBSPOHB-LLVKDONJSA-N	306.366	0.903	0	40	DCAB	
Cc1nc(C)c(CC(=O)N[C@H](C)CN2CCCCC2)c(=O)[nH]1	32664518	GNKOHGNLTLXFDJ-LLVKDONJSA-N	306.410	0.920	0	40	DCAB	
CCNC(=O)[C@@H]1CCCN(c2c3c(nc4ncnn24)CCC3)C1	35314576	YNQXQUYDEGCRLZ-LLVKDONJSA-N	314.393	0.966	0	40	DCAB	
C[C@H](C1CC1)N(C)C(=O)CN(C)S(=O)(=O)c1cccnc1	40516205	CONQPHZHVMMTRA-LLVKDONJSA-N	311.407	0.959	0	40	DCAB	
CCCNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN(C(=O)N(C)C)C1	42467727	XHYQTEJKGRPLHG-NWDGAFQWSA-N	312.414	0.411	0	40	DCAB	
Cc1ccc([C@H](CNC(=O)[C@@H]2CCC(=O)N2)N2CCOCC2)o1	65436891	ZFZXTTDMBUHCKG-STQMWFEESA-N	321.377	0.356	0	40	DCAB	
Cc1nn(C)c(C)c1S(=O)(=O)NC[C@H](C)N(C)C1CC1	65495730	LUHZDAFXKVCLQY-VIFPVBQESA-N	300.428	0.798	0	40	DCAB	
C[C@H](CNC(=O)c1cccc(-n2cnnn2)c1)N1CCCC1	69529417	WDMNCSJIESQITE-GFCCVEGCSA-N	300.366	0.876	0	40	DCAB	
CC(C)c1nnc(NC(=O)NCCCc2n[nH]c(=O)[nH]2)s1	72306268	CUNQARBCTAAJLS-UHFFFAOYSA-N	311.371	0.827	0	40	DCAB	
CC(C)(C)OC(=O)[C@@H]1CCCN1S(=O)(=O)N1CCOCC1	72313971	QSXKDUYISLXIKL-NSHDSACASA-N	320.411	0.370	0	40	DCAB	
CC(C)N1C(=O)N[C@@]2(CCN(CCCc3cnn(C)c3)C2)C1=O	84597345	DTXYBQNMSFIYPC-MRXNPFEDSA-N	319.409	0.757	0	40	DCAB	
O=C(c1cnn2cccnc12)N1CCN([C@@H]2CCC[C@H]2O)CC1	84614910	NVERGPBCQGIPSU-ZIAGYGMSSA-N	315.377	0.401	0	40	DCAB	
CC[C@@H](NC(=O)[C@H]1CNC(=O)N1)c1ccc2c(c1)OCCO2	89947847	MRMSVLDIPOHLFQ-GHMZBOCLSA-N	305.334	0.707	0	40	DCAB	
Cn1cc(CN2CC[C@@H]3O[C@@H](C(=O)N4CCCC4)C[C@@H]32)cn1	96092069	GCTZVBLJDZCOEL-SOUVJXGZSA-N	304.394	0.774	0	40	DCAB	
O=C(c1cnccn1)N1C[C@@H]2CN(C3CCOCC3)C[C@@H]2C1	96182352	SLPNFURXAIRTQW-BETUJISGSA-N	302.378	0.659	0	40	DCAB	
COC[C@@H]1C(=O)NCC12CCN(C(=O)c1cc(C)on1)CC2	96206103	WMIAUHJSFGTVJN-LLVKDONJSA-N	307.350	0.598	0	40	DCAB	
CS(=O)(=O)N1C[C@H]2O[C@H](C[C@@H]2C(=O)NCc2ccccc2)C1	96253449	JTBPXULKUKZXRC-HZSPNIEDSA-N	324.402	0.352	0	40	DCAB	
CC(=O)c1cn(Cc2c(C)nc3ccccn23)c(=O)n(C)c1=O	96472021	AZJOOQGUDASVJZ-UHFFFAOYSA-N	312.329	0.754	0	40	DCAB	
CC(=O)c1cccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)c1	100377116	YQBLFXRVZSTXBF-QDEZUTFSSA-N	313.309	0.695	0	40	DCAB	
O=C(C1=COCCO1)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2	100744003	MJSDCTVPVPJBKT-VXGBXAGGSA-N	302.330	0.682	0	40	DCAB	biogenic
CC(C)CNC(=O)CNc1c(NCc2ccncc2)c(=O)c1=O	101698217	WVUBOFMZPIOUCB-UHFFFAOYSA-N	316.361	0.474	0	40	DCAB	
CC(=O)N1CCO[C@H]2CCN(C(=O)c3cnccc3C)C[C@@H]21	108525746	WIPHOHHBLUEZEH-GJZGRUSLSA-N	303.362	0.852	0	40	DCAB	
CC(C)NC(=O)[C@@H]1CC(c2cnc(N3CCOCC3)nc2)=NO1	226081426	KQMFRMVTVRHWTD-ZDUSSCGKSA-N	319.365	0.331	0	40	DCAB	
CCOc1ccc2nnc(CNC(=O)c3ccc(O)nc3)n2n1	253537325	NGBPRICMNNEODX-UHFFFAOYSA-N	314.305	0.554	0	40	DCAB	
CN(C[C@]1(O)CCCN(c2ccccn2)C1)C(=O)c1cc[nH]n1	257218927	DEVXBRTZEQLMIH-MRXNPFEDSA-N	315.377	0.908	0	40	DCAB	
CCn1cc(C(=O)N[C@@H]2CC[C@@H](Oc3cccnc3)[C@@H]2O)cn1	257287282	PPHCBOFVYIPFDY-RBSFLKMASA-N	316.361	0.999	0	40	DCAB	
O=C(N[C@@H]1CN(Cc2nccs2)C[C@H]1O)c1cscn1	257301187	RXIUGBOLZUSAFP-PSASIEDQSA-N	310.404	0.575	0	40	DCAB	
CNC(=O)[C@H]1CN(C)CCN(C(=O)CCc2cccs2)C1	257301736	RZSVGLAFHPBZMU-LBPRGKRZSA-N	309.435	0.817	0	40	DCAB	
CCn1cc(CN2C[C@@H](C(=O)N(C)C)C[C@H]3OCC[C@H]32)cn1	585108751	VDGPAJAWTFAGAD-RRFJBIMHSA-N	306.410	0.971	0	40	DCAB	
O=C(Cc1cnc[nH]1)N1CCO[C@@](CO)(Cc2ccccc2)C1	585275300	CMEWETOQTYHPQY-KRWDZBQOSA-N	315.373	0.785	0	40	DCAB	
CN(C)C/C=C/C(=O)N1CCC[C@](O)(CCC(=O)N(C)C)C1	585290409	WAQZLBOYEJDCBW-YERXGYGTSA-N	311.426	0.326	0	40	DCAB	
O=C([C@@H]1CN(C(=O)c2csnn2)[C@H]2CCO[C@H]21)N1CCCC1	1565556192	YJAIBKSUFKYSSL-USWWRNFRSA-N	322.390	0.390	0	40	DCAB	
CN(C)c1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(F)cc1	119695	DFOJNUFWQFESOT-UHFFFAOYSA-N	317.324	0.677	0	40	DCAB	
COC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O	4894866	PGRKYBQVFRAZSG-AWEZNQCLSA-N	317.345	0.504	0	40	DCAB	
COc1cccc(OC)c1C(=O)NCCN1CCN(C)CC1	22830024	WXSWFNWIMFUBSA-UHFFFAOYSA-N	307.394	0.681	0	40	DCAB	
CC(C)C(=O)NCC(=O)Nc1cccc2c(=O)[nH]nc(O)c12	58281988	JYIWFGFXMPZYBZ-UHFFFAOYSA-N	304.306	0.339	0	40	DCAB	
COC(=O)CNC(=O)c1c(-n2cnnn2)sc2c1CCCC2	36357960	FFQJYPRLPAMNIQ-UHFFFAOYSA-N	321.362	0.505	0	40	DCAB	
O=C1[C@H]2[C@@H]3C[C@H]([C@H](O)[C@H]3O)[C@@H]2C(=O)N1c1ccccc1Cl	100675922	HMMPSZDOEBFYEE-HNUDOTCJSA-N	307.733	0.817	0	40	DCAB	
CC(C)N1C[C@@H](NC(=O)N[C@@H](C)C(=O)NC(C)(C)C)CC1=O	72293229	LYJJMYBNRKQTCC-QWRGUYRKSA-N	312.414	0.598	0	40	DCAB	
C[C@H]1CN(C(=O)Cn2cnc3cc(F)ccc3c2=O)CCO1	29904322	QATCJBAHQSHBDW-JTQLQIEISA-N	305.309	0.783	0	40	DCAB	
COCc1nnc(NC(=O)C[C@@H]2CCS(=O)(=O)C2)s1	4749919	HSBNLSVJHCUXEM-ZETCQYMHSA-N	305.381	0.448	0	40	DCAB	
CN(Cc1ccsc1)C(=O)COC(=O)c1nccnc1N	9477390	XLFYQMLBKRZEJS-UHFFFAOYSA-N	306.347	0.936	0	40	DCAB	
C[C@@]1(NS(=O)(=O)c2ccccc2F)CCS(=O)(=O)C1	7304256	RJXXOPOWBYPPPH-LLVKDONJSA-N	307.368	0.681	0	40	DCAB	
C[C@@H]1c2ccsc2CCN1CCS(=O)(=O)CCC(N)=O	16420632	PVJNSVZPQGBSMO-SNVBAGLBSA-N	316.448	0.957	0	40	DCAB	
CNC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)N[C@@H](C)C2)cc1	70076742	RBLGUFOCTZKCGE-QWRGUYRKSA-N	311.407	0.417	0	40	DCAB	
O[C@@H](CNCCn1cccn1)COc1ccc2c(c1)OCO2	70021253	WEWBKRHBSHJJNW-LBPRGKRZSA-N	305.334	0.641	0	40	DCAB	
NC(=O)[C@@H](CNC(=O)[C@@H]1COCCO1)Cc1ccc(F)cc1	71826878	WZMLTIQPOKUBPK-YPMHNXCESA-N	310.325	0.001	0	40	DCAB	
Cn1c(COc2ccc3c(c2)OCO3)nnc1SCC(N)=O	17043104	ZQKQDVJADSKNKV-UHFFFAOYSA-N	322.346	0.700	0	40	DCAB	
CCc1nnc2n1CCN(C(=O)Cn1nnc3ccccc31)C2	69571156	PSIOIEJFPALOOC-UHFFFAOYSA-N	311.349	0.628	0	40	DCAB	
O=C(O)[C@H]1C=C[C@@H](NS(=O)(=O)c2c[nH]c3ncccc23)C1	92181771	VAKASKFOVYKMPQ-DTWKUNHWSA-N	307.331	0.871	0	40	DCAB	
CC[C@@H](O)CN1CCN(C(=O)Cn2nnc3ccccc32)CC1	69950006	OWGLSSKKCQTUAH-CYBMUJFWSA-N	317.393	0.346	0	40	DCAB	
CCCn1nc(C(=O)N(C)C2(C(N)=O)CCCC2)ccc1=O	95441875	SRVCCDRGVJSMBI-UHFFFAOYSA-N	306.366	0.523	0	40	DCAB	
C[C@H](O)CNC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1	98076057	AWEKROLSLDSTPL-NSHDSACASA-N	312.391	0.582	0	40	DCAB	
CN1C[C@H](C(=O)NC2CCN(Cc3ccccn3)CC2)CC1=O	95954274	JZVUSLIQIOEYKA-CYBMUJFWSA-N	316.405	0.641	0	40	DCAB	
CCCn1nc(C(=O)N(CC)CC(=O)NC(C)C)ccc1=O	32667801	CXRVJXPFQDQMGI-UHFFFAOYSA-N	308.382	0.640	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc(N2CCNCC2)c(Cl)c1	35314872	HMUZTFQNCNYSPL-UHFFFAOYSA-N	303.815	1.000	0	40	DCAB	
CCN1C(=O)c2ccc(C(=O)N[C@H]3C[C@H]3C)cc2S1(=O)=O	72094991	ZYMORFICCZODQH-KCJUWKMLSA-N	308.359	0.989	0	40	DCAB	
O=C(CNS(=O)(=O)c1cccnc1)N1CCCc2n[nH]cc21	563019244	NNKPSMJUHOTSQN-UHFFFAOYSA-N	321.362	0.062	0	40	DCAB	
COC[C@H]1CCCN1C[C@@H]1OC[C@H](NC(=O)C2CCC2)[C@H]1O	514289106	SOPFLDGDNUQHSJ-CBBWQLFWSA-N	312.410	0.142	0	40	DCAB	biogenic,in-vitro
COC(=O)[C@H](C)NC(=O)[C@H](C)n1nnc2ccccc2c1=O	94993082	POQWJCBBPCZJBR-IUCAKERBSA-N	304.306	0.030	0	40	DCAB	
Cc1nnc(N2CCC[C@@]3(CN(C(=O)NC4CC4)CCO3)C2)o1	96226663	BTNIACYJRRDWGW-OAHLLOKOSA-N	321.381	0.921	0	40	DCAB	
CNC(=O)[C@H]1CN(c2ccncn2)CCN(C2CCOCC2)C1	257317755	VKZPGIZLKYJNTD-CYBMUJFWSA-N	319.409	0.140	0	40	DCAB	
CN(C)N(Cc1cccc(Cl)c1)[C@@H]1CS(=O)(=O)C[C@H]1O	575421230	NUOPCFDGZFUCKL-CHWSQXEVSA-N	318.826	0.777	0	40	DCAB	
CO[C@H]1CCCN(C(=O)CCc2ccno2)[C@H]1CCC(N)=O	585276709	HOIQYFKQVIWIFN-STQMWFEESA-N	309.366	0.879	0	40	DCAB	
Cn1ccnc1C1(O)C[C@@H]2CC[C@H](C1)N2C(=O)N1CCOCC1	12114335	OJXJCIHOYVALMK-OCZCAGDBSA-N	320.393	0.687	0	40	DCAB	
COc1cncc(O[C@H]2CCCN(C(=O)[C@@H]3CCOC3)C2)n1	225500041	RECMMEVHCMYMCI-NEPJUHHUSA-N	307.350	0.892	0	40	DCAB	
CCc1[nH]nc(C(=O)N(CC)C[C@@H]2COC[C@@H](O)[C@H]2O)c1C	643551286	WSZNUEFVOXNIIK-QKCSRTOESA-N	311.382	0.111	0	40	DCAB	
NC(=O)CN1CCC(Cn2cnc3cc(F)ccc3c2=O)CC1	1848590823	WFPOBGMMLBCNQV-UHFFFAOYSA-N	318.352	0.733	0	40	DCAB	
O=C([C@@H]1CN(c2ccc3nncn3n2)CCO1)N1CCCCC1	1888843226	JDRXBPSJOKCLAW-LBPRGKRZSA-N	316.365	0.342	0	40	DCAB	
Cn1nnnc1NC(=O)Cn1c(=O)oc2cc(Cl)ccc21	4742926	IFFUQPRRRYKAKP-UHFFFAOYSA-N	308.685	0.410	0	40	DCAB	
CC(=O)NCC(=O)N1CC[C@@H](Oc2cnc3ccccc3n2)C1	618255245	OBTDWTPGVSOJKY-GFCCVEGCSA-N	314.345	0.746	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)CCNC(=O)C(C)(C)C)C[C@H](C)O1	40089305	QEOSHZWXWOOYOS-QWRGUYRKSA-N	306.428	0.588	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H]1C(=O)NCCc1ccccc1F	30556525	HAXSZINBJIWWDB-CYBMUJFWSA-N	314.382	0.908	0	40	DCAB	
CN(CC(=O)N1CCCC1)Cc1nc2ccccc2c(=O)[nH]1	31085296	HVVJCWQGAKFQCM-UHFFFAOYSA-N	300.362	0.977	0	40	DCAB	
NC(=O)c1ccc(S(=O)(=O)NCCc2ccccn2)cc1	40474127	VISWPWZNYSUTTA-UHFFFAOYSA-N	305.359	0.702	0	40	DCAB	
NC(=O)[C@@H]1CN(C(=O)COc2ccc3ccccc3c2)CCO1	50858928	BHTSATIJEWPCOS-HNNXBMFYSA-N	314.341	0.931	0	40	DCAB	
NC(=O)C(=O)N[C@@H]1C(=O)N(Cc2ccccc2)c2ccccc21	101435621	IYIAZFZBGCHTOP-AWEZNQCLSA-N	309.325	0.876	0	40	DCAB	
CCOC(=O)C1=C(CN2CCO[C@H]3CCCC[C@@H]32)NC(=O)NC1	51995799	RQCOXIPSWQQPAV-KBPBESRZSA-N	323.393	0.760	0	40	DCAB	
CC(C)=C1[C@H]2CC[C@H]1[C@H](C(=O)NN1CCN(C)CC1)[C@H]2C(=O)O	102599278	CDEOFGHMHCLJDG-UXOAXIEHSA-N	321.421	0.958	0	40	DCAB	
O=S(=O)(NCCN1CCOCC1)c1ccc2c(c1)CCO2	41231597	NUVUSYIBQWLWHP-UHFFFAOYSA-N	312.391	0.232	0	40	DCAB	
O=C(NCc1nnc2n1CCCCC2)[C@H]1CC(=O)N(C2CC2)C1	41820895	NBPIBTUUEHNXLN-NSHDSACASA-N	317.393	0.632	0	40	DCAB	
COc1cc(NC(=O)Cn2cnnn2)c(C(=O)O)cc1OC	2739254	JKIFFIVZVBCPGB-UHFFFAOYSA-N	307.266	0.027	0	40	DCAB	
CN(C)CCNC(=O)c1cc2c(=O)n3ccccc3nc2n1C	2917022	CWTSHLPAZQAXOQ-UHFFFAOYSA-N	313.361	0.478	0	40	DCAB	
CC(=O)NCCNC(=O)CCNC(=O)c1ccc(Cl)cc1	3338660	GFLVFBNMYQWPRJ-UHFFFAOYSA-N	311.769	0.712	0	40	DCAB	
COc1ccc2c(CC(=O)OCC(=O)NC(N)=O)coc2c1	3379993	WOZZPDWSCIEWST-UHFFFAOYSA-N	306.274	0.722	0	40	DCAB	
CC(C)CCNC(=O)NC(=O)CSc1nc(N)cc(N)n1	3510246	AJLQBTVLUGJASH-UHFFFAOYSA-N	312.399	0.605	0	40	DCAB	
CCN(CC)C(=O)CSc1nnc2[nH]c(=O)c(C)c(C)n12	4250425	GQBZYUJXFHWTKH-UHFFFAOYSA-N	309.395	0.995	0	40	DCAB	
Cc1ccccc1NC(=O)CSc1nnc(C)c(=O)n1N	4338019	YVHHKLNCJQZMEU-UHFFFAOYSA-N	305.363	0.700	0	40	DCAB	
Cc1ccc(C)c(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)c1	4505384	TUZPKPPVPCZDSG-LLVKDONJSA-N	303.405	0.769	0	40	DCAB	
CC(=O)O[C@@H]1[C@H]([C@@H]2COC(=S)O2)O[C@H]2OC(C)(C)O[C@@H]21	4933578	LASRVJJVNCSBHU-OEZYJKACSA-N	304.320	0.495	0	40	DCAB	
Cc1ccccc1C(=O)NCc1nn(CC(N)=O)c(=S)n1C	8570965	TVXMGRCFHFHVBX-UHFFFAOYSA-N	319.390	0.675	0	40	DCAB	
Cc1nc2nc(N)nn2c(C)c1CC(=O)NCc1ccco1	9314061	HKKSTDOPGAXPIQ-UHFFFAOYSA-N	300.322	0.775	0	40	DCAB	
CNc1nc(N2CCN(C=O)CC2)nc2c1C(=O)CC(C)(C)C2	10157650	QHUHUUUSMFFUFK-UHFFFAOYSA-N	317.393	0.952	0	40	DCAB	
O=C(O)CCNC(=O)CCS(=O)(=O)c1ccc(F)cc1	12321106	ZEDLYGQGEOSKNE-UHFFFAOYSA-N	303.311	0.580	0	40	DCAB	
CCCNC(=O)C(=O)NCCN1CCO[C@@H](c2ccccc2)C1	17286097	SBJMCJMSDHIOBV-OAHLLOKOSA-N	319.405	0.702	0	40	DCAB	
COC(=O)[C@]1(C)N[C@H](c2ccc(C)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21	19209070	OJGQHCIGWMQXKO-SFDCBXKLSA-N	316.357	0.802	0	40	DCAB	
CCOC(=O)NC(=O)COC(=O)CCn1c(C)csc1=O	22381745	LUKNXYMNNZBWTO-UHFFFAOYSA-N	316.335	0.424	0	40	DCAB	
Cc1nnc(COC(=O)c2cc(S(N)(=O)=O)ccc2F)o1	25446795	WTNYMBDXHPMXCT-UHFFFAOYSA-N	315.282	0.522	0	40	DCAB	
C[C@H]1CCCN(C(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)C1	29299299	QLCNFLVIGZUYPS-JTQLQIEISA-N	316.361	0.504	0	40	DCAB	
NC(=O)[C@H]1CC(C(=O)NC[C@H]2CCCO2)=NN1c1ccccc1	29403504	CQJGCAAYRGYTTQ-TZMCWYRMSA-N	316.361	0.402	0	40	DCAB	
Cc1cnc(C(=O)NC[C@@]2(N3CCOCC3)CCSC2)cn1	31941303	MWMFBCBBYUNGHO-HNNXBMFYSA-N	322.434	0.723	0	40	DCAB	
O=C(CNCCN1CCOCC1)Nc1ccc2c(c1)OCO2	35311461	MFZYJVKEPLWWQQ-UHFFFAOYSA-N	307.350	0.276	0	40	DCAB	
C[C@@H](CNS(=O)(=O)c1cnn(C)c1)N1C[C@@H](C)O[C@H](C)C1	40528116	VQYMSFNJGAHFNG-QJPTWQEYSA-N	316.427	0.196	0	40	DCAB	
COc1ccccc1S(=O)(=O)NC[C@@H]1CCS(=O)(=O)C1	44457615	HEEYUZVDQAPLOJ-JTQLQIEISA-N	319.404	0.408	0	40	DCAB	
Cc1nn(C)c(C)c1CCNC(=O)C(=O)Nc1c[nH]ccc1=O	44893210	JOPDCCQFEZIFST-UHFFFAOYSA-N	317.349	0.023	0	40	DCAB	
C[C@H](CNC(=O)c1ccc(-n2ccnc2)nc1)N1CCOCC1	47510127	VQDMIIFBIVIRJP-CYBMUJFWSA-N	315.377	0.718	0	40	DCAB	
CCOC(=O)NCCC(=O)N[C@H]1CCCN(c2ncccn2)C1	54016639	UQSMKUOVHWCCNA-LBPRGKRZSA-N	321.381	0.698	0	40	DCAB	
Cc1nnc2n1C[C@H](NC(=O)[C@H]1CC(=O)N(CC3CC3)C1)CC2	65520822	OJHUHZGZSJPKPK-QWHCGFSZSA-N	317.393	0.276	0	40	DCAB	
O=C1CO[C@H]2CN(Cc3ncc[nH]3)C[C@H]2N1Cc1ccccn1	67897164	OSHOXSQLZNPGKE-KGLIPLIRSA-N	313.361	0.417	0	40	DCAB	biogenic,in-vitro
C[C@H](c1nc(C2CC2)no1)N1CCN([C@@H]2CCOC2=O)CC1	69418624	BTCGNRKSRLVKIS-ZYHUDNBSSA-N	306.366	0.941	0	40	DCAB	
CS[C@H](C)C(=O)Nc1ccc2c(c1)N(S(N)(=O)=O)CC2	69484371	CMRYRTYSCAUQAS-MRVPVSSYSA-N	315.420	0.943	0	40	DCAB	
C[C@H](NC[C@H]1CN(C)CCO1)C(=O)N1CCc2ccccc21	69528610	ZEINOANURFEAEM-ZFWWWQNUSA-N	303.406	0.884	0	40	DCAB	
CC(=O)N1CCN(CCNCc2cnn(C(C)(C)C)c2)CC1	69680934	GSYNJIAXCYPYKO-UHFFFAOYSA-N	307.442	0.892	0	40	DCAB	
Cn1cc(CCC(=O)N2CCN(C[C@H](O)C(C)(C)C)CC2)cn1	69966599	JZTBGCYLVDYWKE-HNNXBMFYSA-N	322.453	0.904	0	40	DCAB	
O=C(CN1CCN(CCc2cccs2)CC1)N1CCNC1=O	71824836	GHDICFPAOLUXDR-UHFFFAOYSA-N	322.434	0.460	0	40	DCAB	
Cc1ccnc2nc(C(=O)N3CCN4CCCC[C@@H]4C3)nn12	71839844	ZVTQBLHXMVEAIX-GFCCVEGCSA-N	300.366	0.743	0	40	DCAB	
CCNC(=O)C1CN(C(=O)c2ccc3c(c2)C(=O)N(C)C3=O)C1	72314343	ZPKSENPNZURJQK-UHFFFAOYSA-N	315.329	0.121	0	40	DCAB	
Cc1[nH]ncc1S(=O)(=O)NCc1ccnc(-n2ccnc2)c1	74354692	LRQLSYDQQNXJRB-UHFFFAOYSA-N	318.362	0.777	0	40	DCAB	
O=C(c1ccn(-c2ccc(F)cc2)n1)N1CCN(CCO)CC1	75572399	LGUGBOHBXYRQIJ-UHFFFAOYSA-N	318.352	0.762	0	40	DCAB	
Cn1nc2c(cc1=O)CN(CC(=O)N1CCc3ccccc31)CC2	76064695	UXMLZVFAHXAHIA-UHFFFAOYSA-N	324.384	0.728	0	40	DCAB	
Cc1nc(CN2CCN(Cc3cc(C(N)=O)cs3)CC2)no1	93274480	ZKMGNAPQVIBZRX-UHFFFAOYSA-N	321.406	0.856	0	40	DCAB	
CN(C)CCOCc1nnn2c1CN(C(=O)N(C)C)CCC2	96084349	IKVYLXSANHNBLQ-UHFFFAOYSA-N	310.402	0.244	0	40	DCAB	
CS(=O)(=O)N1CCOC[C@@]2(CCN(c3ccccn3)C2)C1	96202282	YOYREFNUPVXJMH-CQSZACIVSA-N	311.407	0.570	0	40	DCAB	
CN(CC(C)(CO)CO)C(=O)c1ccc(-n2cccc2)nc1	97236617	ZOAKMPLXQDEAKX-UHFFFAOYSA-N	303.362	0.935	0	40	DCAB	
Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(N)=O)O2)cc1F	131485122	CTHDBFLQUPSCSY-BXKDBHETSA-N	316.354	0.445	0	40	DCAB	
COc1ccc(CCNC(=O)C(=O)NCCCCCO)cc1	170341249	YLLNDAZTUPFVFO-UHFFFAOYSA-N	308.378	0.633	0	40	DCAB	
O=C(NCCSc1ncn[nH]1)c1cnc2sccn2c1=O	223034582	PWEIZOJESFCHIG-UHFFFAOYSA-N	322.375	0.396	0	40	DCAB	
CN(C)c1ccc(O[C@H]2CCN(C(=O)N3CCOCC3)C2)nn1	225449733	YKIJEXHLZRKCAU-LBPRGKRZSA-N	321.381	0.448	0	40	DCAB	
Cn1nc(C(=O)N[C@H]2CCc3n[nH]c(=O)cc3C2)c2ccccc21	225786710	CLAWYAOEGUXHGI-NSHDSACASA-N	323.356	0.944	0	40	DCAB	
O=C(CNS(=O)(=O)c1ccc(F)cc1)NCc1ccncc1	244316946	XGBOGKCSHDYYDJ-UHFFFAOYSA-N	323.349	0.815	0	40	DCAB	
CNC(=O)[C@@]1(C)CN(C(=O)COc2ccc(F)cc2)CCO1	257235404	GXROVYZRWCTGTL-OAHLLOKOSA-N	310.325	0.568	0	40	DCAB	
Cc1noc(C)c1CCC(=O)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257245892	IRNOWZQLHFZEDQ-HUUCEWRRSA-N	323.393	0.128	0	40	DCAB	
CN1C(=O)CO[C@H]2CCN(C(=O)CC3(O)CCCCC3)CC[C@@H]21	257299980	RSKFLOZEAIPRJY-KBPBESRZSA-N	324.421	0.920	0	40	DCAB	
CNc1cc(C)nc([C@H]2COCCN2C(=O)c2ccnn2C)n1	257324734	WPXWWGKJHXGHBE-GFCCVEGCSA-N	316.365	0.774	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CN(Cc2ccc3ncccc3c2)C[C@H]1O	257337852	YUSAQVHGFVXQFY-HUUCEWRRSA-N	321.402	0.329	0	40	DCAB	
C[C@@H]1C[C@@H]1C(=O)N1CC2(C[C@H](OCC(=O)N(C)C)CS2)C1	575403725	NFZOMUSHBGPQOI-WOPDTQHZSA-N	312.435	0.834	0	40	DCAB	
CC(=O)N1CCN(CC2(O)CCCCCC2)C[C@H](C(=O)O)C1	585284734	VPJRIQJSSYCGQZ-AWEZNQCLSA-N	312.410	0.937	0	40	DCAB	
Cn1cnc(C(=O)N2C[C@H]3CCN(CC4CC4)C(=O)[C@@H]3C2)n1	1565550235	VDNDLLNJRKTEGE-VXGBXAGGSA-N	303.366	0.146	0	40	DCAB	
COc1cc([C@@H](O)c2cnc(N)nc2N)cc(OC)c1OC	13760478	ZQRSRBQVQNNQKD-LLVKDONJSA-N	306.322	0.749	0	40	DCAB	
O=C(NCCCN1CCOCC1)c1nc(-c2cccnc2)no1	20713934	BLGBAYRRZCKLPI-UHFFFAOYSA-N	317.349	0.584	0	40	DCAB	
O=C(NCC1CC1)[C@@H]1CCCN(c2ccc3nnnn3n2)C1	52360015	JNQGOHWCVVMIJM-LLVKDONJSA-N	301.354	0.262	0	40	DCAB	
CC1(C)Oc2cc(S(=O)(=O)NCCO)ccc2NC1=O	57280377	RSHQLSIWFIGVMA-UHFFFAOYSA-N	300.336	0.067	0	40	DCAB	
CC(C)CNC(=O)CN1CCC(N(C)S(C)(=O)=O)CC1	58291495	HYWZFNNPLFMMKD-UHFFFAOYSA-N	305.444	0.114	0	40	DCAB	
Cc1oc(CNS(=O)(=O)C[C@H]2CCCO2)cc1C(=O)O	63155563	KUYAFUUFQGZGIQ-SECBINFHSA-N	303.336	0.885	0	40	DCAB	
C[C@@H]1CCCN(CCNC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)C1	65452731	DAGPKPPAOKQKHL-CHWSQXEVSA-N	317.455	0.547	0	40	DCAB	
COc1ccc(NCC(=O)N[C@@H]2CCS(=O)(=O)C2)c(C)c1	65493254	AQCYEGLXKYJNDQ-LLVKDONJSA-N	312.391	0.719	0	40	DCAB	
CON(C)C(=O)c1cccc(CN2CCS(=O)(=O)CC2)c1	69413818	YDYQXXKPILEVBB-UHFFFAOYSA-N	312.391	0.550	0	40	DCAB	
Cc1cc(C(=O)NCCS(N)(=O)=O)cc(C)c1OC(F)F	69980526	DXJTZYMTZFRYCA-UHFFFAOYSA-N	322.333	0.923	0	40	DCAB	
CC[C@H](C)[C@H](NC(=O)Cn1nc2c(cc1=O)CCCC2)C(=O)O	71333644	MFIRDZWODIBWLA-BONVTDFDSA-N	321.377	0.738	0	40	DCAB	
CNC(=O)c1ccc(N2CCC[C@@H](c3nc(C)no3)C2)nn1	71922424	SOIBPSVTTMPGJQ-SNVBAGLBSA-N	302.338	0.912	0	40	DCAB	
CC(=O)N1CCC(O)(CN2CCC(c3nncn3C)CC2)CC1	72367452	WSLLZENYBLABJX-UHFFFAOYSA-N	321.425	0.368	0	40	DCAB	
COCC(=O)N1CCN2C(=O)N(Cc3cccnc3)C[C@H]2C1	77266152	KMDABFMLVJDWAM-CYBMUJFWSA-N	304.350	0.176	0	40	DCAB	biogenic,in-vitro
COCCN1CCN(C(=O)c2ccc3c(c2)ncn3C)CC1=O	91983088	OHBJCJAGRGERPS-UHFFFAOYSA-N	316.361	0.504	0	40	DCAB	
CC1CCC(N(C(=O)CN2CCOC[C@H]2C(N)=O)C2CC2)CC1	92421563	KSWPEJTXDUQYIO-PIMMBPRGSA-N	323.437	0.742	0	40	DCAB	
COCC(=O)N1CCC2(CC1)NC(=O)C[C@H]2c1cccnc1	96061478	AQBKMDQYYHTPEZ-ZDUSSCGKSA-N	303.362	0.693	0	40	DCAB	
Cc1noc(C[C@H]2CO[C@@H]3CN(C(=O)c4cnccn4)C[C@@H]32)n1	96216404	ZZPLXTAVKLBUML-DMDPSCGWSA-N	315.333	0.498	0	40	DCAB	
C[C@H](CCc1cccc(F)c1)N1CCN2C(=O)C(=O)NC[C@@H]2C1	97084463	SCCPGHDSNBTMEL-IUODEOHRSA-N	319.380	0.789	0	40	DCAB	
Cn1nc(C(=O)N[C@H]2CCc3nccn3C2)c2ccccc2c1=O	97197703	GUPQSGYCLOZDTB-NSHDSACASA-N	323.356	0.875	0	40	DCAB	
CC1(C)NC(=O)N(CCN2CCO[C@H](c3nccs3)C2)C1=O	97199879	HPKKGZJVCZNQIZ-JTQLQIEISA-N	324.406	0.847	0	40	DCAB	
CN(CC(C)(CO)CO)C(=O)c1cc(Br)c[nH]1	97236609	PXFGKHFRYQHFNW-UHFFFAOYSA-N	305.172	0.840	0	40	DCAB	
CCCn1[nH]cc/c1=N\C(=O)CN1CCC[C@@H]1Cn1cncn1	100929191	JTSQZMZFSMNKBR-DVDIPCOMSA-N	317.397	0.410	0	40	DCAB	
Cc1noc(COC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)n1	102717851	WJGFKRYRHAQBJI-UWVGGRQHSA-N	305.290	0.372	0	40	DCAB	
CNC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)NC)[C@@H]1c1ccccc1	169444286	VFXUVORYQMYBIP-WBOJAVRRSA-N	318.373	0.218	0	40	DCAB	
CS(=O)(=O)N1CCC(C(=O)Nc2ccn3nccc3c2)CC1	225595241	LBTLXWJDVHJYMY-UHFFFAOYSA-N	322.390	0.944	0	40	DCAB	
CC(=O)N1CCC(Cc2cnc(CN3CC[C@H](O)C3)cn2)CC1	257224772	FDHLSYKJZYVAPS-KRWDZBQOSA-N	318.421	0.844	0	40	DCAB	
CC(=O)NCc1cnc(CC2CCN(CC(=O)O)CC2)cn1	257246535	IUOQCCPKDXNCMM-UHFFFAOYSA-N	306.366	0.452	0	40	DCAB	
O=S(=O)(NC[C@@H]1CNCc2nccn2C1)c1ccccc1	306139269	STQXZTJKDPXIHT-LBPRGKRZSA-N	306.391	0.581	0	40	DCAB	
COc1ncnc2c1CCN(C(=O)CCc1cncnc1)CC2	585110481	FTRYERZTNGWQNL-UHFFFAOYSA-N	313.361	0.835	0	40	DCAB	
O=C(NC[C@]1(OCCO)CCSC1)C(=O)Nc1ccccc1	1565519674	KUUVYLSUKNUKMS-OAHLLOKOSA-N	324.402	0.626	0	40	DCAB	
CC(=O)c1cc(C(=O)N2CCC3(CC2)CC(=O)N(C)C3)n[nH]1	1565545488	ISYXBRVXDULGCK-UHFFFAOYSA-N	304.350	0.697	0	40	DCAB	
COCCN1C[C@@H]2CN(C(=O)c3ncc(Cl)cn3)C[C@@H]2C1=O	1565554758	ZHCAPQBAVGEFMI-KOLCDFICSA-N	324.768	0.307	0	40	DCAB	
Cc1nnc(CN2CCC[C@H](C(=O)N3CCSCC3)C2)n1C	1889101374	FWNFYIURLMPBEA-ZDUSSCGKSA-N	323.466	0.911	0	40	DCAB	
Cc1nc(Nc2ncccn2)cc([C@@H]2CCCN2CC(N)=O)n1	2037834981	NUTUWPZDEWPFKK-LBPRGKRZSA-N	313.365	0.941	0	40	DCAB	
O=C(O)CCC(=O)Nc1ccc(N2CCOCC2)c2nonc12	204354	ZCUZWNFKBGPTIH-UHFFFAOYSA-N	320.305	0.863	0	40	DCAB	
O=S(=O)(NCc1ccncc1)c1ccc(-n2cnnn2)cc1	4160953	XGHTXTCOTFFVMZ-UHFFFAOYSA-N	316.346	0.536	0	40	DCAB	
O=C(NCc1ccnc(N2CCOCC2)c1)c1ccc(O)nn1	25289598	SDOMHJTUBADUMP-UHFFFAOYSA-N	315.333	0.344	0	40	DCAB	
O=C(N[C@]1(C(=O)O)CCSC1)[C@@H]1COc2ccccc2O1	43503659	DSQHOEUAIARHHO-SMDDNHRTSA-N	309.343	0.903	0	40	DCAB	
CCOC(=O)C1(NS(=O)(=O)c2cnn(C)c2)CCCCC1	56095066	LJCYXZRMJAPHNO-UHFFFAOYSA-N	315.395	0.964	0	40	DCAB	
Cc1noc(C)c1CCC(=O)NCC1(C(N)=O)CCOCC1	47931157	QRMSEGVAGUVKNG-UHFFFAOYSA-N	309.366	0.622	0	40	DCAB	
CN(C)S(=O)(=O)CCCN1CCN(c2nccs2)CC1	57872057	OWNGYKKLAHAFGY-UHFFFAOYSA-N	318.468	0.547	0	40	DCAB	
CN(Cc1nnc2n1CCC2)C(=O)CCN1CCSC1=O	48234355	ZTXXJEVGHLNIPW-UHFFFAOYSA-N	309.395	0.742	0	40	DCAB	
C[C@@H](C(=O)N1CCC(CN2CCOCC2)CC1)n1cncn1	44953613	DLQFHUKFCSAQOU-ZDUSSCGKSA-N	307.398	0.410	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H]1C(=O)NC1CCN(C2CC2)CC1	45065535	AKKQRCUDLKAXMH-ZDUSSCGKSA-N	315.439	0.153	0	40	DCAB	
COCCNC(=O)CNCc1c(C(C)C)nn(C)c1N(C)C	58420007	FBJYSGPYMWKBJJ-UHFFFAOYSA-N	311.430	0.462	0	40	DCAB	
NC(=O)C1CCN(C(=O)[C@H]2CCCN(c3ncccn3)C2)CC1	45131314	ZMKNZMHNIXJKEZ-ZDUSSCGKSA-N	317.393	0.417	0	40	DCAB	
O=C(O)CCCNC(=O)CCCn1nnc2ccccc2c1=O	2229089	OPSQZMPGGXYIIQ-UHFFFAOYSA-N	318.333	0.553	0	40	DCAB	
CN1C[C@H](C(=O)NCCc2ccc3c(c2)OCCO3)CC1=O	46141790	UOZZWZTXPUVDOC-GFCCVEGCSA-N	304.346	0.595	0	40	DCAB	
CC(=O)Nc1nc(C(=O)N[C@@H](C)CN2CCOCC2)cs1	46890122	PAEYYZQNIVLYAT-VIFPVBQESA-N	312.395	0.552	0	40	DCAB	
COc1ccc(NC(=O)NCCCNS(C)(=O)=O)cc1	12985457	QHFLCJUCMVPSHK-UHFFFAOYSA-N	301.368	0.756	0	40	DCAB	
C[C@H](NC(=O)CN1CCN(CCO)CC1)c1ccc(F)cc1	48615842	HWINIXBUJCNYFK-ZDUSSCGKSA-N	309.385	0.613	0	40	DCAB	
C[C@H]1CC[C@H](C(N)=O)CN1C(=O)c1n[nH]c(=O)c2ccccc12	71808787	HVUYSYRFNCSINP-UWVGGRQHSA-N	314.345	0.649	0	40	DCAB	
O=C(NCCCN1C(=O)NC2(CCCC2)C1=O)[C@@H]1CCOC1	69324996	AEDAIEQLIZQRJY-LLVKDONJSA-N	309.366	0.394	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CCN(c2nc(C)ns2)CC1	71924124	WWHPCNBQGXXJNC-UHFFFAOYSA-N	319.456	0.555	0	40	DCAB	
Cc1nn(C)c(C)c1CCC(=O)N1CCNC(=O)[C@@H]1C(C)C	69918126	MNKFUBDLHMBYRW-HNNXBMFYSA-N	306.410	0.953	0	40	DCAB	
CC(=O)N[C@@H]1CCCN(C(=O)NCc2c(C)cc(C)[nH]c2=O)C1	84072732	BTTAPJBAFSNFFQ-CYBMUJFWSA-N	320.393	0.802	0	40	DCAB	
O=C(NCc1cn[nH]n1)c1cccc(N2CCCNC2=O)c1	97011727	LSDSGBKXZCRHMO-UHFFFAOYSA-N	300.322	0.654	0	40	DCAB	
CC(C)(CN1CCN2C(=O)C(=O)NC[C@H]2C1)c1ccccc1	97033995	PWCDIFIBTOUGQD-AWEZNQCLSA-N	301.390	0.607	0	40	DCAB	
Cc1nn(C)c(C)c1[C@H]1CCCN1CCCS(N)(=O)=O	72253596	YPPZBDLDEHANLK-GFCCVEGCSA-N	300.428	0.852	0	40	DCAB	
NCCCOc1ccc(S(=O)(=O)N2CCOCC2)cc1	88906168	CLDFUHZJQREVLG-UHFFFAOYSA-N	300.380	0.435	0	40	DCAB	
CC(C)CCC(=O)NCC(=O)NC[C@H](c1cnn(C)c1)N(C)C	75140655	NWSTXAQXJIFZIY-CQSZACIVSA-N	323.441	0.691	0	40	DCAB	
O=C(N[C@@H](CO)CC(=O)N1CCOCC1)OCc1ccccc1	65734732	CSTZZPLJUOWYCH-CQSZACIVSA-N	322.361	0.523	0	40	DCAB	in-vitro
O=C(Cn1ccnc1)NC[C@H](O)COc1ccc(F)c(F)c1	89769928	WIOJOFFLLGPKCV-JTQLQIEISA-N	311.288	0.717	0	40	DCAB	
CCn1nc(C)c2nnn(CC(=O)Nc3ccccc3)c(=O)c21	72265381	KFKUROKBUGVENW-UHFFFAOYSA-N	312.333	0.955	0	40	DCAB	
CN1C(=O)CO[C@H](C(=O)N2CCOCC2)[C@@H]1c1ccccc1	72237926	LPXNOBPHHLOIIU-GJZGRUSLSA-N	304.346	0.444	0	40	DCAB	
COCc1nnc(NC(=O)c2cc(=O)c(OC)cn2C)s1	49551205	CRZWHFFIULGBRM-UHFFFAOYSA-N	310.335	0.644	0	40	DCAB	
O=C(NCC1CCN(c2ncc(F)cn2)CC1)[C@H]1CCOC1	618255500	RFMZBSBTRJPMME-LBPRGKRZSA-N	308.357	0.985	0	40	DCAB	
Cc1n[nH]c(C)c1CNC(=O)[C@@H]1CCc2nn(C)c(=O)cc2C1	238815946	BLYWTYLKTDUOCE-LLVKDONJSA-N	315.377	0.542	0	40	DCAB	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](N(CCO)CCO)[C@H]2NCCO	245241303	ZYCSCYZDDHQTMB-AYDFFVQHSA-N	300.443	0.048	0	40	DCAB	
CC(=O)N[C@H]1CCN(C(=O)c2ccnn2C(C)C)CC[C@@H]1O	257267311	MGSYFMSNIMJUFE-JSGCOSHPSA-N	308.382	0.566	0	40	DCAB	
O=S(=O)(NCc1cnc([C@@H]2CCCCO2)nc1)c1cn[nH]c1	257300203	RTIQIFYFUYACCL-LBPRGKRZSA-N	323.378	0.920	0	40	DCAB	
CCOCC(=O)NC[C@@]1(O)CCCN(c2ccc(F)cn2)C1	257280365	OKOGRGDSXCBGLI-HNNXBMFYSA-N	311.357	0.705	0	40	DCAB	
CNc1nccnc1C[C@@H]1CCCN(S(=O)(=O)N(C)C)C1	257208953	BOGMVMKKTXVGRR-NSHDSACASA-N	313.427	0.579	0	40	DCAB	
CNC(=O)C[C@@H]1CN(C(=O)c2cocn2)Cc2cccn2C1	585099062	HCRNEGZUZKMRPF-NSHDSACASA-N	302.334	0.884	0	40	DCAB	
COCCN1CCO[C@H]2CN(C(=O)c3c(C)noc3C)C[C@H]21	585107709	GCSTXXIUZQIKEB-OLZOCXBDSA-N	309.366	0.463	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2CCC3(CC2)NC(=O)NC3=O)cc1	40481184	ATJRABLTTLHPDY-UHFFFAOYSA-N	323.374	0.358	0	40	DCAB	
COCCOc1ccc(C(=O)N[C@@H]2CNCCC[C@H]2O)cc1	15672201	BXECYFNJUFEHAP-HUUCEWRRSA-N	308.378	0.555	0	40	DCAB	biogenic,in-vitro
CCCCc1ncc(CN(CC)C[C@@H]2COC[C@@H](O)[C@H]2O)[nH]1	643585968	JEWHASODPAXCDI-XPKDYRNWSA-N	311.426	0.942	0	40	DCAB	
Cc1cc(C)nc(O[C@@H]2CCN(C(=O)N3CCNC3=O)C2)n1	575413849	DVTWSAAHZSNEQC-LLVKDONJSA-N	305.338	0.692	0	40	DCAB	
COCC(=O)NCCn1ncc2c(N3CCCCC3)ncnc21	35590432	IUTDDYUIILHBIU-UHFFFAOYSA-N	318.381	0.579	0	40	DCAB	
CCc1cnc(N2CC(CN(C)S(=O)(=O)C3CC3)C2)nc1	1888850002	IQSFGCZSDVSGHZ-UHFFFAOYSA-N	310.423	0.899	0	40	DCAB	
COCCN1C(=O)CCC12CCN(C(=O)C1CC(O)C1)CC2	1565547302	PNAPFXKIICUFRC-UHFFFAOYSA-N	310.394	0.387	0	40	DCAB	
COCc1cncc2c1CCN(C(=O)Cn1ccccc1=O)C2	1565549204	NVTGKKRUXJJXAW-UHFFFAOYSA-N	313.357	0.975	0	40	DCAB	
CCCNC(=O)CSc1nnc(-c2cn(C)nc2OC)n1C	12422592	DQONVLMCBFCRNP-UHFFFAOYSA-N	324.410	0.843	0	40	DCAB	
COC(=O)N1CCC(CNC(=O)C(=O)NCc2ccco2)CC1	43941795	UYOMAKGPJWUVFU-UHFFFAOYSA-N	323.349	0.490	0	40	DCAB	
COC(=O)Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O	4139894	MHGUVSDXYJIINZ-UHFFFAOYSA-N	303.253	0.289	0	40	DCAB	
CC(=O)NC12C3[C@H]4[C@H]1C1[C@@H]2[C@H]3C4(Br)C12OCCO2	101024882	BZDLGPKYZKRUJK-GBGBNHMKSA-N	312.163	0.503	0	40	DCAB	
CC[C@@](C)(CNC(=O)C1=NN(C)C(=O)CC1)N1CCOCC1	40515330	RJPCDUMOKGSKTP-HNNXBMFYSA-N	310.398	0.212	0	40	DCAB	
CCN(CC(=O)NC)C(=O)c1cc(OC)c(OC)c(OC)c1	32924621	WUWZXRJVXJSTID-UHFFFAOYSA-N	310.350	0.921	0	40	DCAB	
O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)N1CCCSCC1	103267755	OWGFPCOYHMQSQP-AUZPSNTRSA-N	320.414	0.759	0	40	DCAB	
CCOc1cccc(C(=O)NC(=S)Nc2nnn(C)n2)c1	558149	VWFWTCFBYSKWNZ-UHFFFAOYSA-N	306.351	0.736	0	40	DCAB	
O=C(CN1CCS(=O)(=O)CC1)Nc1nc2ccccc2[nH]1	44833363	MTRIGJYGALSKCD-UHFFFAOYSA-N	308.363	0.232	0	40	DCAB	
CC(C)c1noc([C@H](C)n2cnc3c2c(=O)n(C)c(=O)n3C)n1	27775796	FDGNQPMHFAPINV-QMMMGPOBSA-N	318.337	0.549	0	40	DCAB	
COc1cccc(CCNC(=O)N[C@H]2CCS(=O)(=O)C2)c1	44945858	ZZAZTRMYCNCQKK-LBPRGKRZSA-N	312.391	0.724	0	40	DCAB	
COc1ccccc1C(=O)N1CCC[C@H](NS(C)(=O)=O)C1	29207943	XOSKFYJXQNTRHJ-NSHDSACASA-N	312.391	0.849	0	40	DCAB	
NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)CCO3)C1	46171602	AMZPPGNUEVEQRQ-NSHDSACASA-N	310.375	0.508	0	40	DCAB	
O=C1CN(C(=O)Cc2ccc(N3CCCC3=O)cc2)CCN1	23420540	AHWMTIPYOHHWSX-UHFFFAOYSA-N	301.346	0.314	0	40	DCAB	
NC(=O)NC(=O)COC(=O)c1ccc(OC(F)(F)F)cc1	3429228	OWMDJXSNSZRFSN-UHFFFAOYSA-N	306.196	0.937	0	40	DCAB	
Cc1ccccc1OCCN(C)C(=O)Cn1ccc(=O)[nH]c1=O	12943496	IEDCQIWJGIAABV-UHFFFAOYSA-N	317.345	0.382	0	40	DCAB	
NC(=O)NCCNC(=O)[C@@H]1CC(c2ccc(Cl)s2)=NO1	72288409	VHJDSHPQBNTTLL-ZETCQYMHSA-N	316.770	0.679	0	40	DCAB	
CC1=C(C(N)=O)[C@@H](c2ccc(C)o2)N2NC(CCCO)=NC2=N1	4294243	JMMYOHRSNKPUDV-CYBMUJFWSA-N	317.349	0.749	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCc2cccnc2)cc1C(N)=O	4749130	NHFQIUHNZJZWRO-UHFFFAOYSA-N	305.359	0.967	0	40	DCAB	
CCOc1cc(N2CCN(Cc3n[nH]c(C)n3)CC2)ncn1	97163660	WDNNJFDUFGWAOA-UHFFFAOYSA-N	303.370	0.624	0	40	DCAB	
Cc1nc(S(=O)(=O)NCCC(=O)NCCC(C)C)cn1C	69515241	GJAKYGXDHFZKAT-UHFFFAOYSA-N	316.427	0.559	0	40	DCAB	
CC(C)CN1CCC(C(=O)N2CCN(C[C@H](C)O)CC2)CC1	69632095	AUSHOJFFUJCBHR-HNNXBMFYSA-N	311.470	0.879	0	40	DCAB	
C[C@H](NC(=O)c1nccnc1N)C(=O)N1CCc2ccccc21	69617152	VYQUJHWEXYJWBX-JTQLQIEISA-N	311.345	0.766	0	40	DCAB	
O=C(Cn1cnc2cc(Cl)ccc2c1=O)N1CCNC1=O	9750420	BLPUDMKUGKYRDF-UHFFFAOYSA-N	306.709	0.602	0	40	DCAB	
CNC[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cnc1N	95996599	WIJCXTBLPNZCSO-VIFPVBQESA-N	304.803	0.690	0	40	DCAB	
CCc1ccnc(C(=O)N2CCC[C@]3(C2)NC(=O)NC3=O)c1	408450906	KCDNCNNOMQBXFG-OAHLLOKOSA-N	302.334	0.458	0	40	DCAB	
CNC(=O)CCc1cc(C)nc([C@H]2CCCN2CC(N)=O)c1	72366586	YFZFPTDBKGAPSI-CQSZACIVSA-N	304.394	0.691	0	40	DCAB	
C[C@@]1(C(N)=O)CN(Cc2ccnc(N3CCCC3)n2)CCO1	72378238	FCPIROKINXYKPZ-HNNXBMFYSA-N	305.382	0.153	0	40	DCAB	
CC1(C)C[C@H](NS(=O)(=O)N2CCC[C@H]2C(=O)O)CCO1	567799510	RUFCZZNIJNUCRR-ZJUUUORDSA-N	306.384	0.327	0	40	DCAB	
CN1CCC2(CC1)OC[C@H](C(=O)O)N2C(=O)Cc1ccccc1	71979971	HAMATSZLWMIRRK-CQSZACIVSA-N	318.373	0.963	0	40	DCAB	
NS(=O)(=O)c1ccc(CNc2ncnc3[nH]ncc23)cc1	41121202	JGQKTBFPPAHSFQ-UHFFFAOYSA-N	304.335	0.612	0	40	DCAB	
C[C@@H]1Oc2cc(F)ccc2[C@@H]1NC(=O)CCn1ncn(C)c1=O	564595284	XEZVPCXANNQWRW-LKFCYVNXSA-N	320.324	0.749	0	40	DCAB	
C[C@H](CN1CCOCC1)NC(=O)c1ccc(-n2cccn2)nc1	47151504	QVMWNGDILVPHBH-CYBMUJFWSA-N	315.377	0.718	0	40	DCAB	
Cc1cccn2c(=O)cc(CN[C@H]3CCc4ncnn4C3)nc12	69873113	XGUQJMOPOLKDQW-LBPRGKRZSA-N	310.361	0.699	0	40	DCAB	
COCCN1CC[C@]2(CCCN(C(=O)c3ccnn3C)C2)C1=O	96223944	CPLMQYMQOVGABL-INIZCTEOSA-N	320.393	0.521	0	40	DCAB	
CN1C(=O)CO[C@@H](C(=O)NCCCO)[C@H]1c1ccc(F)cc1	96181752	UXHQXJKXSPEFGS-ZIAGYGMSSA-N	310.325	0.223	0	40	DCAB	
O=C(O)CCC(=O)N1CC[C@@H]2[C@H]1CC(=O)N2c1cccnc1	96246037	MHAFFNQFIYJXFG-VXGBXAGGSA-N	303.318	0.653	0	40	DCAB	
CN1C(=O)CCC[C@H]2CN(S(=O)(=O)N3CCCC3)CC[C@H]21	257217968	DBJAYDDKTQCQKQ-QWHCGFSZSA-N	315.439	0.660	0	40	DCAB	
CNC(=O)[C@H]1CN(Cc2c[nH]cn2)CCN(C2CCOCC2)C1	257332938	XZJTVHNTIAYVSG-ZDUSSCGKSA-N	321.425	0.069	0	40	DCAB	
O=C(CCn1ccnc1)N[C@@H]1CCC[C@@H](N2CCCC2)[C@@H]1O	257221916	DRCVCZYTYMDYOB-IIAWOOMASA-N	306.410	0.767	0	40	DCAB	
COc1nc(OC)nc(N2CCO[C@@H](c3nccc(C)n3)C2)n1	257273526	NGYWVQRQRZVZHE-SNVBAGLBSA-N	318.337	0.565	0	40	DCAB	
Cc1nnc(CN2CCC[C@@H](C(=O)N3CCOCC3)C2)n1C	52440697	IMDLTCCXMYBNSC-CYBMUJFWSA-N	307.398	0.194	0	40	DCAB	
O=S1(=O)C[C@@H](O)[C@H](NCCNCc2ccccc2Cl)C1	575421781	RMBVIRZBMXFHFS-CHWSQXEVSA-N	318.826	0.177	0	40	DCAB	
COCC[C@H]1CN(C(=O)CS(C)(=O)=O)Cc2cccn2C1	585095517	VBTCCLFUVRDRCP-GFCCVEGCSA-N	314.407	0.528	0	40	DCAB	
CS(=O)(=O)NC[C@H]1CCn2nccc2CN1Cc1ccco1	585096724	BGHMQVKDBKTAFD-GFCCVEGCSA-N	324.406	0.800	0	40	DCAB	
CN(C)C[C@@H]1CN(CC(=O)N(C)Cc2cccs2)CCO1	70018157	ULZILCOLACZBRK-CYBMUJFWSA-N	311.451	0.969	0	40	DCAB	
CN(Cc1ccncc1)C(=O)[C@H]1CCCCN1S(C)(=O)=O	47632267	AQHHNHACWSKYNL-CYBMUJFWSA-N	311.407	0.854	0	40	DCAB	
CC(C)CN(CC(N)=O)Cc1ccc(S(=O)(=O)N(C)C)o1	44977166	JAUIUPBNEQLPGA-UHFFFAOYSA-N	317.411	0.473	0	40	DCAB	
CN1CCN(c2cc(C(=O)N[C@H]3CCCOC3)ccn2)CC1	79001465	MRIJJPLUICJVQU-AWEZNQCLSA-N	304.394	0.742	0	40	DCAB	
Cn1cc(S(=O)(=O)NC[C@@]2(O)CCc3ccccc32)cn1	162213368	IZGHFWHEJTUUQB-AWEZNQCLSA-N	307.375	0.532	0	40	DCAB	
Cc1ccc(S(=O)(=O)N[C@H](CC(=O)O)C(=O)O)cc1C	2641518	OSLPLWKKEQGSGL-SNVBAGLBSA-N	301.320	0.510	0	40	DCAB	
Cc1ccc(CC(=O)N2CC[C@H]3COCC(=O)N(C)[C@H]3C2)nc1	2037985767	VNBSWEHYNYLFHW-ZFWWWQNUSA-N	317.389	0.638	0	40	DCAB	
CC(=O)c1cc(C(=O)N2C[C@@H]3OCCN(C(C)C)[C@H]3C2)n[nH]1	1565551730	RBALNXLKXGWSRT-KBPBESRZSA-N	306.366	0.546	0	40	DCAB	
O=C(C[C@@H]1CSc2nccc(=O)n21)O[C@H]1CCCNC1=O	1848985604	ADQVNNSDDYVDTQ-BDAKNGLRSA-N	309.347	0.102	0	40	DCAB	
O=C(CC[C@@H]1NC(=O)NC1=O)NCCCOc1ccccc1	31971216	JUQAHQIQQKZHBY-LBPRGKRZSA-N	305.334	0.560	0	40	DCAB	
CN1CC(=O)N(C[C@@H](O)COCc2ccc3c(c2)OCO3)C1=O	32750838	WSSJAHBGNZBNRZ-LLVKDONJSA-N	322.317	0.187	0	40	DCAB	
C[C@@H](NC(=O)NCCCN(C)S(C)(=O)=O)[C@H]1CCCO1	41375236	OKZJDZDJIDLRKA-GHMZBOCLSA-N	307.416	0.135	0	40	DCAB	
C[C@]1(c2cccs2)NC(=O)N(CC(=O)N2CCOCC2)C1=O	53863116	KTBDKPGEVLIDSB-CQSZACIVSA-N	323.374	0.374	0	40	DCAB	
COc1ccc2c(CC(=O)NCCC(=O)O)cc(=O)oc2c1	489953	ZKRPJDHVBDGRMN-UHFFFAOYSA-N	305.286	0.935	0	40	DCAB	biogenic
CC(=O)NC12C3[C@@H]4[C@H]1C1[C@H]2[C@H]3C4(Br)C12OCCO2	4085799	BZDLGPKYZKRUJK-VEHYUVCDSA-N	312.163	0.503	0	40	DCAB	
COc1ccc(OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1	4504781	GGLCKKHXWAVUPW-NSHDSACASA-N	313.375	0.720	0	40	DCAB	
CCOCCCNC(=O)CN(C)S(=O)(=O)c1ccccc1	6354808	DJDDGWUFDFXLAA-UHFFFAOYSA-N	314.407	0.850	0	40	DCAB	
COCCNC(=O)CN(C)S(=O)(=O)c1ccc(OC)cc1	6545289	SFJVCEMGMZRWRR-UHFFFAOYSA-N	316.379	0.078	0	40	DCAB	
CCOCCCNC(=O)C1CCN(S(=O)(=O)N(C)C)CC1	10370619	YMDCVUSVKDDNOB-UHFFFAOYSA-N	321.443	0.048	0	40	DCAB	
CN(C)c1nc(N)nc(COc2ccc(Cl)cc2C(N)=O)n1	11115947	WFNPQFUWELISKS-UHFFFAOYSA-N	322.756	0.851	0	40	DCAB	
O=c1cccnn1CCNS(=O)(=O)c1ccc(Cl)cc1	11856358	PBWRAFHMWKGGMW-UHFFFAOYSA-N	313.766	0.875	0	40	DCAB	
NC(=O)CSC(=S)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	13573119	LHKKDURBMJAYPF-VHSXEESVSA-N	323.443	0.771	0	40	DCAB	
Cn1ccnc1N1CCN(CC(=O)NC2CCCCC2)CC1	13694356	GPWSWXBNQUDCNK-UHFFFAOYSA-N	305.426	0.991	0	40	DCAB	
NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CN1CCCCC1	14190626	WCNDGNJZGIMGOS-UHFFFAOYSA-N	323.418	0.709	0	40	DCAB	
NC(=O)CN1CCC(NC(=O)c2ccc3ccccc3n2)CC1	22226957	ZELRHTGDCPCHLQ-UHFFFAOYSA-N	312.373	0.914	0	40	DCAB	
Cc1c(C(=O)N2CCCC[C@@H]2CNS(C)(=O)=O)cnn1C	24685262	YKCHXRZQEIWQMT-LLVKDONJSA-N	314.411	0.272	0	40	DCAB	
CS(=O)(=O)NCCCNC(=O)c1ccc(-n2cccn2)cc1	31217846	QZUCBTFREMIZDQ-UHFFFAOYSA-N	322.390	0.541	0	40	DCAB	
COc1ncccc1C(=O)N1CCCN(S(C)(=O)=O)CC1	32796903	UBDVZJKTXPVTSD-UHFFFAOYSA-N	313.379	0.198	0	40	DCAB	
CC1CCN(S(=O)(=O)NC[C@@H](C)N2CCOCC2)CC1	40510942	JCVKCLMKXRKHNS-CYBMUJFWSA-N	305.444	0.273	0	40	DCAB	
CCNC(=O)CNC(=O)c1ccc(N2C[C@H](C)O[C@H](C)C2)nc1	44915670	OVHNCUXMRQCGCO-TXEJJXNPSA-N	320.393	0.561	0	40	DCAB	
CC[C@@H](C)NC(=O)c1cccc(CNC(=O)Cn2cnnn2)c1	48366093	XHKSDJQJCJIRPP-LLVKDONJSA-N	316.365	0.518	0	40	DCAB	
CCOC(=O)[C@@H](C)N1CCN(c2ncnc3c2cnn3C)CC1	58439883	SFVFFUWOKZCHCO-LLVKDONJSA-N	318.381	0.437	0	40	DCAB	
CCN1CCN(C2CCN(C[C@@H](O)Cn3cccn3)CC2)C1=O	69709414	QQCBUZJGNJXIGQ-OAHLLOKOSA-N	321.425	0.466	0	40	DCAB	
CC(C)NC(=O)[C@@H](c1ccccc1)N1CCN(CCO)CC1	69771962	NOQZIMSQVSRFOX-MRXNPFEDSA-N	305.422	0.862	0	40	DCAB	
CC(=O)N1CCC[C@H]1[C@H]1CCCN1CCC(=O)N1CCOCC1	71880587	LAJLSZKREBSRQK-CVEARBPZSA-N	323.437	0.711	0	40	DCAB	
Cc1cc(C)n2nc(C(=O)N3CCO[C@](C)(C(N)=O)C3)cc2n1	72379646	JAHQSTOIDXHLFN-HNNXBMFYSA-N	317.349	0.063	0	40	DCAB	
C[C@H]1CNCC[C@H]1NS(=O)(=O)c1ccc2c(c1)OCCO2	94345672	XXUVFWNNUQGFQY-CMPLNLGQSA-N	312.391	0.734	0	40	DCAB	
CCN1C(=O)CO[C@@H]2CN(c3cc(C(F)(F)F)ncn3)C[C@H]21	96054251	PFYRXOJTZILJEV-RKDXNWHRSA-N	316.283	0.931	0	40	DCAB	
CN(C)CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1ccno1	96186214	SYZGWGUGDVSKSY-VXGBXAGGSA-N	306.366	0.442	0	40	DCAB	
COC[C@@H]1CN(CC2CC2)C[C@@]12CCN(S(C)(=O)=O)C2	96209765	NHWXIRHCGNQYCO-UONOGXRCSA-N	302.440	0.626	0	40	DCAB	
Cc1noc(C[C@@H]2CO[C@@H]3CN(C(=O)c4ccnnc4)C[C@H]23)n1	96216014	USCZACLFUMSRDS-JHJVBQTASA-N	315.333	0.498	0	40	DCAB	
O=C(c1cc[nH]n1)N1CC[C@@]2(C[C@H](Nc3cnccn3)CO2)C1	96219424	DIPKANKSSZBIEH-XHDPSFHLSA-N	314.349	0.685	0	40	DCAB	
COC(=O)c1nnn(CC(=O)c2ccccc2F)c1C(=O)OC	98211086	IMICXPVSWAGWJC-UHFFFAOYSA-N	321.264	0.873	0	40	DCAB	
O=C(CN[C@@H]1CCc2ncnn2C1)N1CCO[C@H]2CCCC[C@H]21	106781844	IVUPHMJIGQIGRA-MCIONIFRSA-N	319.409	0.353	0	40	DCAB	
COC(=O)c1cc(S(=O)(=O)NCCN(C)C)ccc1Cl	136444263	JLARROWMKDTBGG-UHFFFAOYSA-N	320.798	0.967	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(C)=O)CCN(C(=O)c2ccsc2)C1	257220489	DLAXOWUWXSIXDC-GFCCVEGCSA-N	309.391	0.415	0	40	DCAB	
Cc1nccn1[C@@H]1CCC[C@@H](NC(=O)c2ccnnc2)[C@H]1O	257222437	DTHFYZASWSRBSW-MGPQQGTHSA-N	301.350	0.866	0	40	DCAB	
COCCN(C)[C@@H]1CCC[C@H](N2CCC(C(=O)O)CC2)[C@H]1O	257237008	HEUWCKCIVXZCQZ-ILXRZTDVSA-N	314.426	0.643	0	40	DCAB	
Cc1nc2ccc(C(=O)N3CC[C@H]4OCC(=O)N[C@H]4C3)cc2[nH]1	257280418	OKTGQSCHHPIHLL-UONOGXRCSA-N	314.345	0.601	0	40	DCAB	
CNC(=O)c1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CO)C2)cc1	519769648	HYEMDEOQZVYOPJ-PWSUYJOCSA-N	312.391	0.486	0	40	DCAB	
CCN1CCC(NC[C@@]2(CO)COCC3(CCC3)N2C)CC1	527943346	BKQIOGYGGMNRRZ-QGZVFWFLSA-N	311.470	0.676	0	40	DCAB	
CC(C)c1n[nH]c([C@H]2CN(C(=O)[C@H]3CCC(=O)N3)CCO2)n1	78888989	IYAMPXPNEZWRGJ-NXEZZACHSA-N	307.354	0.107	0	40	DCAB	
CN(C[C@H]1COc2ccccc2O1)C(=O)CN1CCCC1=O	23183891	NSHNZODXHVTSRQ-LBPRGKRZSA-N	304.346	0.907	0	40	DCAB	
CCCCO[C@@H]1O[C@H](CO)[C@@H](OC)[C@H](OC)[C@H]1NC(C)=O	4027454	DJNMJQSJOBIZTO-DHGKCCLASA-N	305.371	0.055	0	40	DCAB	biogenic
NC(=O)[C@H]1CCCCN1Cc1nnnn1Cc1ccccc1	44892676	YFWOOLXYOHBPRW-CYBMUJFWSA-N	300.366	0.561	0	40	DCAB	
COc1cc(C(=O)OCC(F)F)cc(OC)c1OCC(N)=O	58265324	XUGNOEJUJNWWQK-UHFFFAOYSA-N	319.260	0.990	0	40	DCAB	
CC(=O)N1CCC(NC(=O)c2sccc2-n2cnnn2)CC1	44967038	AMCUKURXAVGOKU-UHFFFAOYSA-N	320.378	0.465	0	40	DCAB	
Cc1ccc(CNC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)cn1	44954902	HCOHGVLIGIORKD-CYBMUJFWSA-N	311.407	0.678	0	40	DCAB	
CCS(=O)(=O)c1ccc(NCC(=O)N2CCOCC2)cc1	11038513	YOZWVVLQUMQVBP-UHFFFAOYSA-N	312.391	0.751	0	40	DCAB	
O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NC(C1CC1)C1CC1	28981117	GTDJNODZHJGTNC-UHFFFAOYSA-N	313.357	0.995	0	40	DCAB	
NC(=O)c1ccc(C(=O)N2CCN(c3cnccn3)CC2)cc1	11544744	GOAPDEVZEKQRFE-UHFFFAOYSA-N	311.345	0.538	0	40	DCAB	
Cc1c(CC(=O)NCC(=O)O)c(=O)oc2c(C)c(O)ccc12	4062866	RDUDGDSHBWLLTB-UHFFFAOYSA-N	305.286	0.859	0	40	DCAB	biogenic
CC(C)C[C@H](N)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)O)CC1	4060979	HOFBKIOPHRQWQM-JQWIXIFHSA-N	313.398	0.188	0	40	DCAB	biogenic
CCc1nc2ccccc2n1CC(=O)N[C@@H]1CCS(=O)(=O)C1	5265907	NFEBRIMDMWDCDI-LLVKDONJSA-N	321.402	0.902	0	40	DCAB	
CCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1CCC1	71794575	JISCTWDJLNABRL-CQSZACIVSA-N	308.403	0.995	0	40	DCAB	
COC(=O)c1sc2nc(C[n+]3ccn(C)c3)[nH]c(=O)c2c1C	7738562	WMRBQFSRFVGYAM-UHFFFAOYSA-O	319.366	0.754	0	40	DCAB	
CNC(=O)CCNC(=O)CCc1c(C)nc2cc(O)nn2c1C	69486933	NQAYKFNWFPOVNX-UHFFFAOYSA-N	319.365	0.237	0	40	DCAB	
O=C(/C=C/c1ccco1)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCCC1	69667206	LVIZBKQVMYUBEC-QAMKJQMISA-N	324.402	0.670	0	40	DCAB	
COc1ccccc1[C@H](C)NC(=O)CNC[C@H]1CN(C)CCO1	72267956	PMWZLYOHLJQFDJ-KBPBESRZSA-N	321.421	0.793	0	40	DCAB	
O=c1[nH]c2ccccc2n1C1CCN(C[C@]2(O)CCNC2)CC1	72430585	WUDVLQGDXUIFNP-KRWDZBQOSA-N	316.405	0.691	0	40	DCAB	
CC(=O)N[C@](C)(C(=O)N1CCO[C@H](c2nc(C)n[nH]2)C1)C1CC1	76045282	GZKVTVKRDSOZRH-WFASDCNBSA-N	321.381	0.318	0	40	DCAB	
Cc1cc(NC(=O)[C@@H](C)N2CCc3nn(C)c(=O)cc3C2)no1	76064677	UNONDPAZUKPWIV-SNVBAGLBSA-N	317.349	0.462	0	40	DCAB	
C[C@H](CC(=O)Nc1ccn([C@H]2CCNC2)n1)C1CCNCC1	548345531	ZTFOYZZWQFVXOI-OCCSQVGLSA-N	305.426	1.382	0	40	DCAB	
C[C@H](O)CNS(=O)(=O)C[C@@H]1CCCN(C(=O)[C@H]2C[C@@H]2C)C1	521396656	BWDCEALEUBHILD-RVMXOQNASA-N	318.439	0.181	0	40	DCAB	
CN(C(=O)CNS(=O)(=O)c1ccc(C(=O)O)cc1)C1CC1	531748711	QJNXLZGEOSLZNA-UHFFFAOYSA-N	312.347	0.284	0	40	DCAB	
CCOC(=O)C1=CC[C@@H](n2cnc3c(=O)[nH]c(N)nc32)CC1	39046909	OHLOGTYKMAVARP-SECBINFHSA-N	303.322	0.916	0	40	DCAB	
CCCCn1c(N)c(N(C)C(=O)c2cc(C)no2)c(=O)[nH]c1=O	32740673	CRGVEXSXSWAQTL-UHFFFAOYSA-N	321.337	0.492	0	40	DCAB	
CCS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(N)COC	218149220	OIQCYFAQKFLRSR-RDBSUJKOSA-N	313.375	0.660	0	40	DCAB	
N[C@H](Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)C(=O)O	34144472	IEPQCXGWBMQBJZ-SECBINFHSA-N	321.249	0.643	0	40	DCAB	
O=C(O)c1cc(S(=O)(=O)NCCO)ccc1NC1CC1	217589197	PEIIFGXYWRVFJF-UHFFFAOYSA-N	300.336	0.230	0	40	DCAB	
COC(=O)CNC(=O)[C@@]1(C)Sc2ccccc2N(C)C1=O	40808237	YUUGCEFYQIRGHL-CQSZACIVSA-N	308.359	0.803	0	40	DCAB	
CC(C)(C)N(CCNC(=O)n1cc(F)c(=O)[nH]c1=O)C(=O)O	228980577	RTXHZIOWUKTVJN-UHFFFAOYSA-N	316.289	0.012	0	40	DCAB	
CNC(=O)NC(=O)CCN1CC[C@H](NC(=O)OC(C)(C)C)C1	96404639	INLYJLWAOKHDLL-JTQLQIEISA-N	314.386	0.431	0	40	DCAB	
COCCNC(=O)[C@H]1C[C@@H]2CCN(c3nncs3)C[C@H]2O1	96042706	KPPPEUMTIQORIM-HBNTYKKESA-N	312.395	0.285	0	40	DCAB	
COC[C@H]1CCS(=O)(=O)C12CN(Cc1c(C)noc1C)C2	247816107	BFQKDYZHQRCIJW-GFCCVEGCSA-N	314.407	0.927	0	40	DCAB	
CS(=O)(=O)c1ccccc1N1CCO[C@@H](Cn2cncn2)C1	606154904	PGNTVQNVKLYVFJ-GFCCVEGCSA-N	322.390	0.587	0	40	DCAB	
Cc1cc(O)nc([C@@H]2CN(CC(=O)N3CCCC3)CCO2)n1	257339605	ZCLDUTBWRWMUBD-LBPRGKRZSA-N	306.366	0.486	0	40	DCAB	
O=C(c1ccno1)N1CCO[C@H](CCc2cc(O)ncn2)C1	257328961	XHULGYCUXUUKFK-LLVKDONJSA-N	304.306	0.644	0	40	DCAB	
CC(C)(C)OC(=O)[C@@H]1CCCCN1C(=O)C1(NC(N)=O)CC1	390834600	HVRSWZFBCZTGGY-JTQLQIEISA-N	311.382	0.910	0	40	DCAB	
CNC(=O)C[C@]1(COC)CN(C(=O)c2ccncc2C)CCO1	585278818	VRBNHJSBQAQVQZ-MRXNPFEDSA-N	321.377	0.384	0	40	DCAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)CCn2nc(C)cc2C)[C@@H]1O	585286053	IDPXZEVPUZOSNO-NFAWXSAZSA-N	311.382	0.123	0	40	DCAB	
O=C(c1cn[nH]n1)N1CCN(CCOc2ccccc2)CC1	71819777	CNPQHOWYYDINIM-UHFFFAOYSA-N	301.350	0.642	0	40	DCAB	
O=C(C[C@H]1CSc2nc3c(c(=O)n21)CCC3)N1CCOCC1	38756114	DFFOVVWWFWLEKY-JTQLQIEISA-N	321.402	0.628	0	40	DCAB	
O=C(CN1CCOc2ccccc21)N[C@@H]1CCCCNC1=O	58420592	YRSWQGGBIBLHTL-GFCCVEGCSA-N	303.362	0.670	0	40	DCAB	
C[C@H]1C[C@H]2OC(=O)[C@@H](CN3CC3)[C@@H]2C[C@@]2(C)[C@@H](O)C[C@@H](O)[C@H]12	5395615	QCASIPJMROQIDD-DYOSSALPSA-N	309.406	0.638	0	40	DCAB	
O=C(NCCCCCCNC(=O)[C@@H]1CCCN1)[C@@H]1CCCN1	5600388	OXADJHVEVXHJSW-KBPBESRZSA-N	310.442	0.283	0	40	DCAB	
CC(=O)N1CCC(C(=O)N[C@@H]2CC[C@@H]3OCCO[C@@H]3C2)CC1	252511081	ZTIODKNBKIEAJC-QLFBSQMISA-N	310.394	0.698	0	40	DCAB	
O=C([C@@H]1COc2ccccc2O1)N1C[C@H]2C[C@H]1CS2(=O)=O	575607494	NOBYISQZHXAVBF-CWSCBRNRSA-N	309.343	0.224	0	40	DCAB	
CCOC(=O)C1CCN(C(=O)Cc2c(C)nc(C)[nH]c2=O)CC1	19937472	ITNVISSVPLXTQV-UHFFFAOYSA-N	321.377	0.731	0	40	DCAB	
CN1C(=O)COC[C@@H]2CCN(C(=O)CCc3ccncc3)C[C@@H]21	2037985333	GFSFPSLMZILMPY-GJZGRUSLSA-N	317.389	0.720	0	40	DCAB	
O=C([C@@H]1C[C@H]2OCC[C@H]2N(C(=O)c2cc[nH]n2)C1)N1CCCC1	1565545365	GOHFWMYHFGFAPM-MRVWCRGKSA-N	318.377	0.652	0	40	DCAB	
C[C@@H](O)CN1CC2=C(C1=O)[C@@H](c1ccccc1F)NC(=O)N2	11665675	XSMYZHFBRMLSQG-AMIZOPFISA-N	305.309	0.657	0	40	DCAB	
CN1[C@H]2C[C@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21	100115339	STECJAGHUSJQJN-WGGGBPLMSA-N	303.358	0.918	0	40	DCAB	biogenic,in-vitro
NC(=S)Cn1c(CN2CCOCC2)nc2ccccc2c1=O	20268267	WVMXTQFZUUFLOZ-UHFFFAOYSA-N	318.402	0.515	0	40	DCAB	
CNS(=O)(=O)c1ccc(NC(=S)N2CCOCC2)cc1	40488450	VWDRTWRJAHLQIP-UHFFFAOYSA-N	315.420	0.624	0	40	DCAB	
Cc1nn(C)c(C(=O)N2CCN(C)CC2)c1Br	22238454	CSGBLSPMLOPQMV-UHFFFAOYSA-N	301.188	0.879	0	40	DCAB	
CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1ccc[nH]c1=O	22321936	ITGGEYLVUMMNBH-UHFFFAOYSA-N	316.342	0.945	0	40	DCAB	
CC(=O)OCC(=O)NCc1ccc(C(=O)N2CCOCC2)cc1	22438716	OEWBCLDDFIFCAS-UHFFFAOYSA-N	320.345	0.338	0	40	DCAB	
O=C(O)c1cccc(N2C(=O)[C@@H]3[C@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)c1	197727	RTOIUVQMNQZCCM-LSSIXWDNSA-N	315.281	0.190	0	40	DCAB	
COc1ccc2nnc(CCC(=O)N3CCSCC3)n2n1	71287737	KKGLBVFHWKKKMZ-UHFFFAOYSA-N	307.379	0.641	0	40	DCAB	
CC(C)CN1CCO[C@H](CNC(=O)N[C@H](C)Cn2ccnc2)C1	106564385	QYKLIZKZMGNNHW-HUUCEWRRSA-N	323.441	0.928	0	40	DCAB	
C[C@@H]1CN(CC(=O)NC(=O)Nc2ccc3c(c2)OCO3)CCO1	25837559	OUSCTMWKKDOGBA-SNVBAGLBSA-N	321.333	0.784	0	40	DCAB	
CCOC(=O)C1=CC[C@@H]2C[C@@H](C(=O)OCC)N(C(C)=O)[C@@H]2O1	103213715	UCXHIPIJAPEYSV-NTZNESFSSA-N	311.334	0.980	0	40	DCAB	
C[C@@H](C(=O)N1CCOCC1)S(=O)(=O)c1ccc(F)cc1F	44948305	YRCWIIFOFVJZGZ-VIFPVBQESA-N	319.329	0.986	0	40	DCAB	
CC[C@@H](C)NC(=O)CN1CCN(c2nccc(OC)n2)CC1	29532157	RIYOKEOTUPYICN-GFCCVEGCSA-N	307.398	0.522	0	40	DCAB	
CS(=O)(=O)NCCNC(=O)NCCc1cccc(F)c1	29723910	XCHPPSUSJKOWJL-UHFFFAOYSA-N	303.359	0.217	0	40	DCAB	
C[C@@]1(NC(=O)c2cc3ccccc3c(=O)[nH]2)CCS(=O)(=O)C1	48435279	UNCGUABKOVMJGO-OAHLLOKOSA-N	320.370	0.835	0	40	DCAB	
COc1ccc(CCNC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	6624178	IHWGLUYBJLVDTL-LBPRGKRZSA-N	324.333	0.855	0	40	DCAB	biogenic
OCCN(CCO)C[C@H](O)COCc1ccccc1Cl	5771228	MTHMZXBQXIZZRV-ZDUSSCGKSA-N	303.786	0.504	0	40	DCAB	
NC(=O)[C@H]1CCCCN1C(=O)COC(=O)c1cccc(F)c1	8065797	KRUVOLOTVWFVPP-GFCCVEGCSA-N	308.309	0.849	0	40	DCAB	
CC(=O)N1CCC[C@@H]1[C@H]1CCCN1Cc1nnnn1C1CC1	71880453	KADXUSLSNZCQPB-ZIAGYGMSSA-N	304.398	0.983	0	40	DCAB	
O=C(O)CONS(=O)(=O)c1ccc2c(c1)OCCCO2	70185534	BBVRWYJXKKYFAW-UHFFFAOYSA-N	303.292	0.142	0	40	DCAB	
C[C@H]1CN(CCCS(C)(=O)=O)CCN1Cc1nccn1C	69442866	GRHBPVZMAWRCDE-ZDUSSCGKSA-N	314.455	0.361	0	40	DCAB	
O=C1N[C@H](c2cnc(N3CCOCC3)nc2)Nc2ncccc21	69740885	OVLYDCWVKFXXHO-GFCCVEGCSA-N	312.333	0.562	0	40	DCAB	
Cc1cn2c(=O)c(C(=O)N3CCN(C4CC4)CC3)cnc2s1	92884501	LNKCNWCETVTJEC-UHFFFAOYSA-N	318.402	0.985	0	40	DCAB	
O=C1NC(=O)[C@H](CC(=O)OCCOc2ccccc2Cl)N1	95466493	WSRFGDMCYXFHRX-VIFPVBQESA-N	312.709	0.860	0	40	DCAB	
Cc1cc(C)n2nc(C)c(C(=O)NC[C@H]3COCCO3)c2n1	84109758	ACMFKPLYDXZBAE-LBPRGKRZSA-N	304.350	0.800	0	40	DCAB	
Cc1cnc(CNc2cc(N3CCOCC3)nc(N)n2)cn1	65371103	DEFGQHDJJAAVHH-UHFFFAOYSA-N	301.354	0.606	0	40	DCAB	
O=C([C@@H](O)c1ccc(Cl)cc1)N1CC[C@@H](c2nn[nH]n2)C1	1548764107	DUHMBAVVQAKQNP-KOLCDFICSA-N	307.741	0.903	0	40	DCAB	
NS(=O)(=O)CCOCCNc1cc(-c2ccccc2)ncn1	1559185395	QPQVUHHVQYUGCY-UHFFFAOYSA-N	322.390	0.861	0	40	DCAB	
COc1ccc2nnc(CCCC(=O)Nc3nncs3)n2n1	71288767	ZAZZZOLFZFVQJS-UHFFFAOYSA-N	319.350	0.946	0	40	DCAB	
CCNS(=O)(=O)[C@H]1CCN([C@@H](C(=O)O)c2ccccc2)C1	565837457	DKIWUMCDNYNROT-QWHCGFSZSA-N	312.391	0.826	0	40	DCAB	
Cc1ccc2nc(=O)c(C(=O)NC[C@H]3CCCO3)c(O)n2c1	226821941	SDUVNYANSBIDPP-SNVBAGLBSA-N	303.318	0.617	0	40	DCAB	
CCOC(=O)[C@H](C)CNC(=O)c1ccc(S(N)(=O)=O)cc1	225564647	DYMQEQZDTDFGJC-SECBINFHSA-N	314.363	0.263	0	40	DCAB	
CCOC(=O)C1=NN[C@@H]2C(=O)N(c3cc(C)ccc3C)C(=O)[C@H]12	96316599	MDDAPCSZKDCYDM-RYUDHWBXSA-N	315.329	0.684	0	40	DCAB	
Cc1nc(S(=O)(=O)N2CCCC[C@H]2CC(=O)O)cn1C	50253277	MVCMCOFFBDNPEO-JTQLQIEISA-N	301.368	0.746	0	40	DCAB	
Cn1cc(N2CC[C@@]3(CCN(C(=O)[C@H]4CCCO4)C3)C2=O)cn1	96159589	NZPMEKDDDBFHMA-CZUORRHYSA-N	318.377	0.555	0	40	DCAB	
CC(C)CNC(=O)N1CC[C@H]2[C@@H](CC1)S(=O)(=O)CCN2C	96251539	KYEXCOGFJGKKTA-QWHCGFSZSA-N	317.455	0.545	0	40	DCAB	
COCCN1C(=O)CC[C@H]2[C@@H]1CCN2C(=O)c1ccncc1	96056498	OEWFFQQWIPEYTM-KBPBESRZSA-N	303.362	0.934	0	40	DCAB	
C[C@H]1C[C@@H](C)CN(CCNC(=O)N[C@@H]2CCS(=O)(=O)C2)C1	47595741	YXQXCMVCSGFHPF-FRRDWIJNSA-N	317.455	0.451	0	40	DCAB	
Cc1nn(C)cc1CN1CC[C@@H](c2[nH]ncc2S(C)(=O)=O)C1	257203703	ARGMDXAFFKQRBK-LLVKDONJSA-N	323.422	0.845	0	40	DCAB	
CCCc1cc(C(=O)N2CC[C@H]3OCC(=O)N(C)[C@H]3C2)no1	257303219	SGGLBYIKMPBTNR-QWHCGFSZSA-N	307.350	0.699	0	40	DCAB	
CCCc1nnc(NC(=O)N[C@@H]2CCc3c(nnn3C)C2)s1	585090813	NBWCGLOGZKNNDB-MRVPVSSYSA-N	321.410	1.298	0	40	DCAB	
CNC(=O)C[C@H]1CN(C(=O)c2ccn(C)n2)Cc2cccn2C1	585099079	ITKPGBAKRFOQQU-GFCCVEGCSA-N	315.377	0.630	0	40	DCAB	
Cc1ncc(CN2C[C@H](CC(=O)N3CCCC3)[C@@H](O)C2)cn1	585276093	LVXJPOAPXDALDA-GJZGRUSLSA-N	304.394	0.590	0	40	DCAB	
COc1cc(N2CCN(C(=O)C3CCOCC3)CC2=O)ccn1	1776007856	HWRSCOVJFVTABS-UHFFFAOYSA-N	319.361	0.692	0	40	DCAB	
CN(C)/C=C(\C=[N+](C)C)c1cc(/C(C=[N+](C)C)=C/N(C)C)[nH]n1	28382	SQFFXPJTYZWASZ-UHFFFAOYSA-N	318.469	0.901	0	40	DCAB	
NC(=O)c1ccc2c(ccn2[C@@H]2CN(C3COC3)C[C@H]2O)c1	1615158953	SNDQULDAWGLCPF-HUUCEWRRSA-N	301.346	0.357	0	40	DCAB	
CCOC(=O)c1cn(C)c2c1C(=O)[C@@H](C(=O)OCC)CC(=O)N2	5521020	YQDRPRSGGABYTI-QMMMGPOBSA-N	322.317	0.906	0	40	DCAB	
CCCNC(=O)COc1ccc(CN(C)S(C)(=O)=O)cc1	14400694	IUIHKLHMPAHVHW-UHFFFAOYSA-N	314.407	0.983	0	40	DCAB	
O=C(NCCCN1CCOCC1)c1n[nH]cc1Br	22239217	AJGAUEAFURGSOT-UHFFFAOYSA-N	317.187	0.624	0	40	DCAB	
CC(C)N(C)CC(=O)N1Cc2c(C(=O)N(C)C)nn(C)c2C1	1565551521	OOAWKANCJLLLIB-UHFFFAOYSA-N	307.398	0.304	0	40	DCAB	
CCOCC(=O)NC[C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1	8986956	JBJLNZXJFXHXPA-NSHDSACASA-N	320.345	0.921	0	40	DCAB	
Cc1cc(NC(=O)Cc2noc(C(=O)NCC(C)C)n2)no1	40286787	IVSQOGBNWAAATL-UHFFFAOYSA-N	307.310	0.933	0	40	DCAB	
Cc1ccnn1CCNc1c(NCc2ccccn2)c(=O)c1=O	101696926	JXJPDWAEYXJURT-UHFFFAOYSA-N	311.345	0.907	0	40	DCAB	
COC(=O)[C@H](C)Nc1ccc(OC)c(S(=O)(=O)N(C)C)c1	32870509	ROWKXCISBYLKHK-VIFPVBQESA-N	316.379	0.919	0	40	DCAB	
O=C1C[C@H](c2ccccc2)N(CC(=O)N2CCOCC2)CCN1	52834116	SFIVDOYUMNWMLJ-OAHLLOKOSA-N	317.389	0.408	0	40	DCAB	
COCCNC(=O)CNS(=O)(=O)c1ccc(Cl)cc1	3060600	LYKYKLRDUUYZCK-UHFFFAOYSA-N	306.771	0.381	0	40	DCAB	
CCCc1cc(CNC(=O)[C@@H](C)N2C(=O)NC(C)(C)C2=O)on1	12192433	VNVYDKWTWQVSNY-SECBINFHSA-N	322.365	0.962	0	40	DCAB	
CCOc1cc(N2CCN(S(=O)(=O)CC)CC2)nc(C)n1	12224653	PSMPOGFXEXKKLI-UHFFFAOYSA-N	314.411	0.655	0	40	DCAB	
COCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(C)C	12232575	ISNZNTDFHWIGEJ-UHFFFAOYSA-N	323.397	0.538	0	40	DCAB	
Cn1nc(C(=O)N[C@H](CC(=O)O)c2ccc(F)cc2)ccc1=O	13177054	YOEPKSJFKXDPGA-GFCCVEGCSA-N	319.292	0.865	0	40	DCAB	
COc1cccc(NC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)c1	23141984	YQPWTOWTDXTVGR-UHFFFAOYSA-N	303.318	0.952	0	40	DCAB	
O=C(NCc1cccnc1N1CCOCC1)c1ccc(O)nn1	31326057	APSWCGXYOZTENQ-UHFFFAOYSA-N	315.333	0.344	0	40	DCAB	
CN1CCN(c2cc(CNC(=O)c3cnccn3)ccn2)CC1	40541092	YBVHXWFYDWCYHH-UHFFFAOYSA-N	312.377	0.553	0	40	DCAB	
CC(C)[C@@H](NS(=O)(=O)c1ccc2nc(O)oc2c1)C(=O)O	41125009	FLCXKYKAKDZINF-SNVBAGLBSA-N	314.319	0.921	0	40	DCAB	
O=C(NC[C@@H]1CCCO1)NC1CCN(c2ncccn2)CC1	44945757	LQIJXXVMYWLPLI-ZDUSSCGKSA-N	305.382	0.924	0	40	DCAB	
OCCN1CCN(c2cc(C(F)(F)F)nc3ncnn23)CC1	51149419	OKKGCNFYXCXGCR-UHFFFAOYSA-N	316.287	0.257	0	40	DCAB	
O=C1C[C@H](C(=O)N[C@H]2CCS(=O)(=O)C2)C2(CCCCC2)O1	57355717	LFPIVNOBQOCCDV-WDEREUQCSA-N	315.391	0.556	0	40	DCAB	
CC1CCC(NC(=O)CN2C(=O)NC3(CCOCC3)C2=O)CC1	57947521	XFCKKRPDIFQKAZ-UHFFFAOYSA-N	323.393	0.782	0	40	DCAB	
CNC(=O)CCNC(=O)c1ccc(S(=O)(=O)C(F)F)cc1	58393435	VCBCMCXKVUCMAJ-UHFFFAOYSA-N	320.317	0.549	0	40	DCAB	
Cc1nn(C)c(N2CCOCC2)c1CN[C@@H]1CCCCNC1=O	58393600	XGGSIUACMRBJJK-CQSZACIVSA-N	321.425	0.323	0	40	DCAB	
C[C@@H]1CN(CCNC(=O)NCc2nnc3n2CCC3)C[C@@H](C)O1	65440787	YOZDIRKLROSUCH-VXGBXAGGSA-N	322.413	0.133	0	40	DCAB	
COCCN1CCN(CCS(=O)(=O)C(F)(F)F)CC1	69814258	XUDHHTOODAUWNV-UHFFFAOYSA-N	304.334	0.185	0	40	DCAB	
C[C@H](O)CN1CCN(C(=O)C(C)(C)n2cc(Cl)cn2)CC1	70040193	CQDCFVAKNDXXJV-NSHDSACASA-N	314.817	0.797	0	40	DCAB	
O=C(NCc1ccc(Cn2cncn2)cc1)c1ccc[nH]c1=O	71889251	VZIUWVGUDYTBBJ-UHFFFAOYSA-N	309.329	0.945	0	40	DCAB	
CS(=O)(=O)NCCN1CCC[C@H]1c1noc(C2CC2)n1	76047447	CNNIRMCAIXVFRR-JTQLQIEISA-N	300.384	0.633	0	40	DCAB	
CCS(=O)(=O)N(C)CC(=O)Nc1cc(OC)cc(OC)c1	89272419	VNJVJVOXIIGFNC-UHFFFAOYSA-N	316.379	0.924	0	40	DCAB	
CCc1nn(C)c(CC)c1S(=O)(=O)N1CCCN(C)CC1	91028215	AHQJCVIVKHVWHP-UHFFFAOYSA-N	314.455	0.871	0	40	DCAB	
COC(=O)C[C@H](C(=O)OC)N1CCN(Cc2ccccc2)CC1	95186673	RRXNDDWYFLJWDW-OAHLLOKOSA-N	320.389	0.909	0	40	DCAB	
CN(C)C(=O)N1CCC2(CCOC[C@H]2NS(C)(=O)=O)CC1	96217140	ARQZRNJMEDJEMQ-LLVKDONJSA-N	319.427	0.088	0	40	DCAB	
C[C@H](CO)NC(=O)NCc1ccc(N2C[C@@H](C)O[C@H](C)C2)nc1	106090582	FDDANMLXWDTDRY-JHJVBQTASA-N	322.409	0.875	0	40	DCAB	
COC(=O)[C@@H]1OCC12CN(S(=O)(=O)c1ccc(C)cc1)C2	110915271	RLJQJHJDDZJUDX-LBPRGKRZSA-N	311.359	0.558	0	40	DCAB	
CC(=O)N1CCN(Cc2cccc3[nH]ccc23)C[C@@H](C(N)=O)C1	257200008	ABPNHELFLXPOHS-CQSZACIVSA-N	314.389	0.934	0	40	DCAB	
COCc1c(C(=O)N[C@@H]2CC[C@@H](n3ccnc3)[C@@H]2O)noc1C	257264686	LVQBHPXGLFXGJV-YRGRVCCFSA-N	320.349	0.820	0	40	DCAB	
CN1[C@@H]2CN(C(=O)c3ccncn3)C[C@@H]3CC[C@H]1[C@](C)(C2)[C@@H]3O	257270428	MUEKUXYAXIDJAW-RPVAFNKOSA-N	316.405	0.782	0	40	DCAB	
O=C(O)C[C@H](NS(=O)(=O)c1ccoc1)C1CCOCC1	551999273	RJHSXRFWURQJKS-NSHDSACASA-N	303.336	0.828	0	40	DCAB	
Cc1conc1NC(=O)[C@H]1OCC(=O)N(C)[C@@H]1c1ccccc1	571691846	PTBZMMYOSNABRV-KGLIPLIRSA-N	315.329	1.520	0	40	DCAB	
CC(=O)c1sc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@@H]32)nc1C	575420213	APHIFJVYWVMDER-SFYZADRCSA-N	315.376	0.349	0	40	DCAB	
Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1	575619574	WMPGUIQJDWUITF-UHFFFAOYSA-N	324.344	0.355	0	40	DCAB	
Cc1ccnc(N2CCN(c3ncnc4c3ncn4C)CC2)n1	1889138792	ATNQIZVCWUVMRW-UHFFFAOYSA-N	310.365	0.788	0	40	DCAB	
Cc1ccc(CN2CCO[C@]3(COCC(=O)N(C)C3)C2)cn1	2037980672	DLYHPBDIDDIDPT-INIZCTEOSA-N	305.378	0.450	0	40	DCAB	
COCC(=O)N1C[C@@H](OCCCn2cccn2)[C@@H]2OCCC[C@H]21	2055745718	WQNQOKVIIPJCGQ-IIAWOOMASA-N	323.393	0.695	0	40	DCAB	
COc1cnc(O[C@H]2CCN(c3cc(OC)ncn3)C2)nc1	2087131068	OPEAZNTXTWXJPI-JTQLQIEISA-N	303.322	0.942	0	40	DCAB	
NC(=O)C1CCN(C(=O)CCS(=O)(=O)C2CCCC2)CC1	47721029	POVVLRJLTAOBQX-UHFFFAOYSA-N	316.423	0.458	0	40	DCAB	
C[C@H]1CN(C(=O)C2(S(C)(=O)=O)CCCC2)C[C@H]1N(C)C	78896480	JQOSDVFQIFTQME-NWDGAFQWSA-N	302.440	0.752	0	40	DCAB	
Cc1cc(/C=C(/C#N)C(=O)NC(N)=O)ccc1N1CCOCC1	6963820	DCNPARSYQXFYKB-LCYFTJDESA-N	314.345	0.934	0	40	DCAB	
C[C@@H]1CN(C(=O)CNc2cccc(-c3nnnn3C)c2)CCO1	25705730	FGDWIUFSWAWUOT-LLVKDONJSA-N	316.365	0.536	0	40	DCAB	
Cn1c(S)nnc1CNC(=O)c1ccc([S@](C)=O)cc1	109054594	BXBADMRWYNECBD-HXUWFJFHSA-N	310.404	0.771	0	40	DCAB	
Cc1nc2n(n1)CCC[C@H]2NS(=O)(=O)CC[C@H]1CCCO1	97015071	NUTCQMFINAKTIG-VXGBXAGGSA-N	314.411	0.910	0	40	DCAB	
CC(=O)NCCNC(=O)N[C@H](C)c1ccc2c(c1)OCCO2	48275254	WLRRVLLEKZEREV-SNVBAGLBSA-N	307.350	0.954	0	40	DCAB	
Cc1cccc2c(=O)n(CC(=O)N3CCO[C@@H](C)C3)cnc12	29790152	YHLRVUGXMQECOD-LBPRGKRZSA-N	301.346	0.952	0	40	DCAB	
CCOc1ccc(S(=O)(=O)N[C@H](CC(=O)O)C(=O)O)cc1	2641480	CAXONEFXEQPHMD-SNVBAGLBSA-N	317.319	0.292	0	40	DCAB	
CN(CCC#N)C(=O)COC(=O)c1n[nH]c(=O)c2ccccc12	5182230	VBHSIGZJUVZQGX-UHFFFAOYSA-N	314.301	0.452	0	40	DCAB	
COc1cccc(NC(=O)C[C@H]2SC[C@H](C(=O)O)NC2=O)c1	20635094	FOBKVJSGTMZTLI-GHMZBOCLSA-N	324.358	0.709	0	40	DCAB	
COc1ccc(N2C(=O)C[C@@H](SC[C@H](N)C(=O)O)C2=O)cc1	19720205	PTIQUTKBLSYTIH-WDEREUQCSA-N	324.358	0.472	0	40	DCAB	
CN(C)C(=O)Cn1cc(NC(=O)[C@@H]2Cc3ccccc3O2)cn1	66384515	VQNXZNZUNAAOCU-AWEZNQCLSA-N	314.345	0.914	0	40	DCAB	
Cc1cc(C)n(C[C@H]2CCCN2CCN2C(=O)CNC2=O)n1	71876089	NPIORKHKNGEALB-CYBMUJFWSA-N	305.382	0.516	0	40	DCAB	
O=C(Nc1cc(-n2cnnn2)ccc1Cl)[C@@H]1COCCO1	71884147	OKPFEWYDCNWWST-NSHDSACASA-N	309.713	0.670	0	40	DCAB	
Cn1cc(C(=O)N2CCN(C[C@H](O)c3ccccc3)CC2)cn1	71863650	ACVIWVRMVZIIRO-INIZCTEOSA-N	314.389	0.912	0	40	DCAB	
CCc1ccc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)o1	70005444	MBFYRAQVHIHTKE-UHFFFAOYSA-N	314.407	0.644	0	40	DCAB	
CCN1CCN(C2CCN(CC(=O)N3CCOCC3)CC2)C1=O	69491589	CFUKZMMEXQIXKM-UHFFFAOYSA-N	324.425	0.067	0	40	DCAB	
CCN(CC)CC(=O)N1CCN(Cc2noc(C3CC3)n2)CC1	69582215	HMVZYXMTVCQWJQ-UHFFFAOYSA-N	321.425	0.933	0	40	DCAB	
C[C@H](NCC(=O)N[C@@H]1CCCCNC1=O)[C@H](C)n1cccn1	69926540	PRIMPMOUSGXAIZ-RWMBFGLXSA-N	307.398	0.207	0	40	DCAB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CCSC2=O)cc1	8716876	GMFDUHKZZUUUTA-LLVKDONJSA-N	314.388	0.955	0	40	DCAB	
CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)NCCOC)cc1	408613137	ZYSKSMVDPGMYNM-JTQLQIEISA-N	316.379	0.125	0	40	DCAB	
O=C(NCCCn1cncn1)NC[C@@H](O)c1ccccc1F	89813257	VUDZBZPRDFNRRF-CYBMUJFWSA-N	307.329	0.840	0	40	DCAB	
CNS(=O)(=O)c1cccc(C(=O)N2CCOC[C@@H]2C2CC2)c1	89975273	ILNUNWXQXADYOH-CQSZACIVSA-N	324.402	0.846	0	40	DCAB	
CN(C)C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N(C)CCc1ccccc1	20465839	MJRBJGNDMRPFDD-LTIDMASMSA-N	308.422	0.212	0	40	DCAB	biogenic,in-vitro
O=C(CC[C@H]1NC(=O)c2ccccc2NC1=O)Nc1nc[nH]n1	35598217	NSFDJCIKKNFVGG-SNVBAGLBSA-N	314.305	0.274	0	40	DCAB	biogenic
O=C(O)COc1ccc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1	408590182	GQMBRAGMTYIIGM-BJMVGYQFSA-N	320.257	0.127	0	40	DCAB	
O=C(N[C@@H]1C[C@H]1c1cnn(-c2ccccc2)c1)c1n[nH]c(O)n1	564512271	RMQIXMMNWWKOON-NWDGAFQWSA-N	310.317	0.982	0	40	DCAB	
Cc1ncc2c(n1)CC[C@@H](NC[C@@H](O)COC1CCOCC1)C2	564844130	FSQJJWXNGFGWHE-HUUCEWRRSA-N	321.421	0.788	0	40	DCAB	
C[C@]1(F)CNCCN(C(=O)c2ccc(-n3ccnc3)nn2)C1	566009077	ACOUUSNVXSIBFD-AWEZNQCLSA-N	304.329	0.436	0	40	DCAB	
CCCS(=O)(=O)N[C@H]1CO[C@@H](CN2CCC(C)CC2)[C@@H]1O	514288996	LZCWSZZDXSVDQA-MELADBBJSA-N	320.455	0.176	0	40	DCAB	biogenic,in-vitro
C[C@H]1COCCN1[C@H](C)CNC(=O)N1CC[C@H](CN(C)C)C1	195570424	HNWKSRUFXALGBP-QLFBSQMISA-N	312.458	0.689	0	40	DCAB	
COc1cc(N2C[C@@H]3C[C@@H](CC(=O)N(C)C)O[C@@H]3C2)ncn1	96207391	LNEBCEVPFUVCEW-SDDRHHMPSA-N	306.366	0.557	0	40	DCAB	
CCS(=O)(=O)N1C[C@@H]2OCCN(c3ccc(C)nn3)[C@@H]2C1	96054420	BBAVPYOQDAHXFD-NEPJUHHUSA-N	312.395	0.024	0	40	DCAB	
CCCS(=O)(=O)N1CCO[C@@H]2[C@@H]1CC[C@H]2OCCN(C)C	96065760	LWIQJIHMWUJLGB-BFHYXJOUSA-N	320.455	0.536	0	40	DCAB	
Cn1cc(CN2C[C@H]3O[C@H](C[C@@H]3C(=O)NCC3CC3)C2)cn1	96252986	NSQRRIHFTLUDIO-QLFBSQMISA-N	304.394	0.536	0	40	DCAB	
Cn1cc(CN2C[C@H]3OCC[C@H]3[C@@H](C(=O)NC3CCC3)C2)cn1	96041159	XDNPECFWHWGDQN-HRCADAONSA-N	318.421	0.926	0	40	DCAB	
O=C(O)c1ccccc1NC(=O)[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1O2	245240024	NXGUEDMIZJVNAG-WISYIIOYSA-N	303.270	0.978	0	40	DCAB	
CC(=O)N[C@H]1CC2(CCN(Cc3c[nH]cn3)CC2)OC[C@]1(C)O	257252822	JWFLLKREYHHRLH-GJZGRUSLSA-N	322.409	0.420	0	40	DCAB	
NC(=O)CN1CC[C@@]2(CCCN2CCc2ccccc2)[C@@H](O)C1	257206357	BDAHPBVEITVTMY-WMZOPIPTSA-N	317.433	0.616	0	40	DCAB	
CC(=O)N1CCN(Cc2ccccc2F)[C@H](C(=O)N(C)C)C1	257334532	YGINRZHRGLOBOQ-HNNXBMFYSA-N	307.369	0.947	0	40	DCAB	
CN1CCO[C@@H](CNCC(=O)N[C@@H]2CCOc3ccccc32)C1	69626415	YTGUSCDNUHBHQF-DZGCQCFKSA-N	319.405	0.547	0	40	DCAB	
O=C(COc1ccccc1F)NC[C@H]1CCS(=O)(=O)C1	42383767	SYSJXSSABNGPJM-SNVBAGLBSA-N	301.339	0.755	0	40	DCAB	
Cc1noc(C)c1C(=O)N1CC(C(=O)N2CCN(C)CC2)C1	19747465	DEXPZPBBGHHGAX-UHFFFAOYSA-N	306.366	0.137	0	40	DCAB	
Cc1oncc1C(=O)NCc1nc(N(C)C)nc(N(C)C)n1	575604295	VYXLFZXXJQUPAR-UHFFFAOYSA-N	305.342	0.230	0	40	DCAB	
CC1CC(C(=O)N2C[C@H]3COC[C@@H](N4CCN(C)CC4)[C@H]3C2)C1	1565550947	HUYWTHFQWUWGAE-LMNGEROHSA-N	321.465	0.753	0	40	DCAB	
O=C(NCC1CC1)[C@@H]1CN(C(=O)C2(F)CC2)C[C@H]2OCC[C@H]21	1565552259	XSTVKRIVKIWGGE-YNEHKIRRSA-N	310.369	0.878	0	40	DCAB	
COc1cccc(NC(=O)CSc2nncc(=O)n2N)c1	4338114	KQWIIJZQKOUJKS-UHFFFAOYSA-N	307.335	0.092	0	40	DCAB	
COCCC(=O)N[C@@H]1CCc2onc(C(=O)N3CCCC3)c2C1	2055738961	DPSIHLZWVWJKOR-LLVKDONJSA-N	321.377	0.921	0	40	DCAB	
Cc1nn(C)c(C)c1NC(=O)C(=O)NCCCn1ccnc1	40266583	NPVPZLHCKHSICU-UHFFFAOYSA-N	304.354	0.378	0	40	DCAB	
CCn1cc(C(=O)N2CCNC(=O)C2)c(=O)c2ccc(C)nc21	12388985	QFIGVIPIWLHLLV-UHFFFAOYSA-N	314.345	0.297	0	40	DCAB	
c1cnnc(NC[C@@H]2CN(CCOC[C@@H]3CCCO3)CCO2)c1	78893673	OHKDCRGRVFWNIP-LSDHHAIUSA-N	322.409	0.785	0	40	DCAB	
Cc1cccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1	4270143	OLHZRACHWXHITB-UHFFFAOYSA-N	309.347	0.193	0	40	DCAB	
CCCc1cc(C(=O)OCc2cc(=O)n(C)c(=O)n2C)[nH]n1	25459637	PZQPHASLWQVEMJ-UHFFFAOYSA-N	306.322	0.117	0	40	DCAB	
C[C@H](NC(=O)NC[C@H]1CN(Cc2ccccc2)CCO1)C(N)=O	48235270	FWWNKJHHOXWTPQ-JSGCOSHPSA-N	320.393	0.060	0	40	DCAB	
O=C1NC(=O)[C@]2(CCN(C(=O)Cc3ccc4c(c3)CCC4)C2)N1	72290711	ZDIBTGCGTHJNDG-QGZVFWFLSA-N	313.357	0.528	0	40	DCAB	
C[C@@H]1CN(C(=O)Cn2nnn(-c3cccs3)c2=O)[C@H](C)CO1	45525249	OIKGQVBBEHXMTR-NXEZZACHSA-N	323.378	0.126	0	40	DCAB	
COc1cccc(S(=O)(=O)CCSc2nnnn2C)c1	60364467	DQSYCJZCUPEWNQ-UHFFFAOYSA-N	314.392	0.785	0	40	DCAB	
CCc1ccc(S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	37387087	HBENRXALMLQYJF-NSHDSACASA-N	315.347	0.845	0	40	DCAB	
Cc1nn(Cc2ccccc2)c(C)c1NC(=O)C(=O)NCCO	13691559	DQZJQXDRZZYHLA-UHFFFAOYSA-N	316.361	0.595	0	40	DCAB	
C[C@@H]1CN(CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)CCO1	14139788	MRRBEJMYWLCBEA-GFCCVEGCSA-N	317.345	0.656	0	40	DCAB	
O=C(CCn1nnc2ccccc2c1=O)Nc1ncccc1O	9339054	VUYFIRRSGYIMSB-UHFFFAOYSA-N	311.301	0.921	0	40	DCAB	
C[C@H](NC(N)=O)C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2	6754156	YKVGPAGAWKMTBC-HMHCLHNZSA-N	323.393	0.671	0	40	DCAB	
CCN1C(=O)C(=O)N(CC(=O)N2CCc3ccccc32)C1=O	5878732	ODKDAUDGQUIIDI-UHFFFAOYSA-N	301.302	0.386	0	40	DCAB	
C[C@H](NC(=O)C(=O)NCCCN1CCOCC1)c1ccccc1	19831220	GYUVPHRWLLGPLU-AWEZNQCLSA-N	319.405	0.702	0	40	DCAB	
CNC(=O)c1c(NC(=O)Cc2nnn[nH]2)sc2c1CCCC2	16750147	JSGREIXTMHDIIR-UHFFFAOYSA-N	320.378	0.681	0	40	DCAB	
Cc1noc(CCCC(=O)N2CCC[C@H](N3CCNC3=O)C2)n1	71841692	VJVGJCUGYXMJQQ-LBPRGKRZSA-N	321.381	0.717	0	40	DCAB	
Cc1cc(N2CCN(c3ccc4nncn4n3)CC2)nc(N)n1	69877950	XOUDXYAXNFEEHU-UHFFFAOYSA-N	311.353	0.132	0	40	DCAB	
C[C@@H](C(=O)N[C@@H]1CCN(c2cnn(C)c2)C1=O)n1cccn1	98010374	NBYHPNZIIRFCFB-CMPLNLGQSA-N	302.338	0.099	0	40	DCAB	
CC(C)NC(=O)N(C[C@H]1CCCO1)[C@@H]1CCS(=O)(=O)C1	95951619	DTPQITUNURTYBF-VXGBXAGGSA-N	304.412	0.773	0	40	DCAB	
CC(C)Cn1nnnc1SCC(=O)NCCCN(C)C	89856672	ZYTYMFIVDVESTF-UHFFFAOYSA-N	300.432	0.489	0	40	DCAB	
O=C(O)CN1C(=O)N/C(=C/c2ccc(N3CCOCC3)o2)C1=O	408592573	MRGVSVUFEQHJLR-JXMROGBWSA-N	321.289	0.094	0	40	DCAB	
Cn1ncc2c1CCC[C@H]2NC(=O)N1CCC(C(N)=O)CC1	42948882	DFBUVNAROPCJOA-GFCCVEGCSA-N	305.382	0.704	0	40	DCAB	
CCCN1CCC(N2CCN(C[C@H](O)COCC)CC2)CC1	79099957	RTFDRZQMGCSSSA-KRWDZBQOSA-N	313.486	0.876	0	40	DCAB	
CN1CCN(C(=O)NCc2noc3ccccc23)[C@@H](CN)C1	568533998	YXHGRNZGUNIRCF-NSHDSACASA-N	303.366	0.612	0	40	DCAB	
NC(=O)[C@@H]1CN(Cn2ccc(-c3ccc(F)cc3)n2)CCO1	78404891	RMUUZTWEJMGQBA-AWEZNQCLSA-N	304.325	0.833	0	40	DCAB	
COCCN(Cc1ccnn1C)C(=O)c1cnc(C(=O)O)cn1	568391789	NYHTZAFAEZQWAG-UHFFFAOYSA-N	319.321	0.197	0	40	DCAB	
C[C@H](O)[C@H]1CCN(c2cc(N3CCC(C(=O)O)CC3)ncn2)C1	564089943	KTUFGRPSDKJKPY-AAEUAGOBSA-N	320.393	0.985	0	40	DCAB	
CCOC(=O)[C@]1(C)CC(c2cnc(N3CCOCC3)nc2)=NO1	226084903	VJMTYFOCESOWPW-HNNXBMFYSA-N	320.349	0.759	0	40	DCAB	
Cn1ncc(Br)c1CS(=O)(=O)N1CCOCC1	96524426	QKLKLYAHJZSSIB-UHFFFAOYSA-N	324.200	0.345	0	40	DCAB	
CN(C)C(=O)CN1C(=O)C[C@@H]2[C@H]1CCN2C(=O)c1cscn1	96246023	JQOJNXQXCURBLD-GHMZBOCLSA-N	322.390	0.047	0	40	DCAB	
CNC(=O)[C@]1(C)CN(C(=O)c2ccc(OC)c(F)c2)CCO1	257222978	DVJDVRUEDCUPSC-HNNXBMFYSA-N	310.325	0.811	0	40	DCAB	
COCC(=O)NCc1cnc2cc(C)nn2c1[C@@H]1CCCN1	257244468	ILLMYGDZGHJRHC-LBPRGKRZSA-N	303.366	0.725	0	40	DCAB	
O=C(NCCO)c1cc([C@@H]2CNCCO2)nc2ccccc12	257311146	UIETXJJITKGQEC-HNNXBMFYSA-N	301.346	0.618	0	40	DCAB	
Cc1cc(N2CC[C@@](O)(CNC(=O)c3cscn3)C2)ncn1	257334493	YGERFNRUSHVDHP-CQSZACIVSA-N	319.390	0.613	0	40	DCAB	
O=C(N[C@@H]1C[C@@H](Oc2ccccc2)[C@H](O)[C@H]1O)c1ccccn1	257254654	KECWRJRAEUUGMW-WCVJEAGWSA-N	314.341	0.753	0	40	DCAB	
CS(=O)(=O)N1CC[C@H](Cc2cncc(-c3cc[nH]n3)n2)C1	257209263	BPRFOMQRIJZJFB-SNVBAGLBSA-N	307.379	0.691	0	40	DCAB	
CCCC(=O)N1CCn2cc(C(=O)NCCOC)nc2[C@H]1C	585096173	AQMOOEIVSZNDNO-LLVKDONJSA-N	308.382	0.963	0	40	DCAB	
CC(C)CO[C@@H](C)C(=O)N1CCCC[C@H]1CNS(C)(=O)=O	42723722	MTHLTUDIHIJSAJ-STQMWFEESA-N	320.455	0.978	0	40	DCAB	
CN(C(=O)[C@H]1CCCC[C@H]1C(=O)O)C1CCS(=O)(=O)CC1	14162618	SEORMSQZVFJNOW-NWDGAFQWSA-N	317.407	0.913	0	40	DCAB	
CC(C)N(C(=O)Cn1cnc2c(cnn2CCO)c1=O)C(C)C	5271367	KHEVNVRDCSYBSQ-UHFFFAOYSA-N	321.381	0.231	0	40	DCAB	
O=C(NCCn1cnc2ccsc2c1=O)NC[C@H]1CCCO1	238879117	OUOAITHJETYDBY-SNVBAGLBSA-N	322.390	0.936	0	40	DCAB	
CC(=O)N[C@@H](C(=O)Nc1cccc(-c2nnnn2C)c1)C(C)C	14516362	BEPBKNGDQGUGJT-CYBMUJFWSA-N	316.365	0.976	0	40	DCAB	
Cc1cnccc1C(=O)N1CC[C@@H]2OCC(=O)N(C)C[C@H]2C1	2037984981	UGXXFTKTPXBPNG-JSGCOSHPSA-N	303.362	0.709	0	40	DCAB	
CC(C)n1ccc(C(=O)N2CC[C@H]3COCC(=O)N(C)[C@H]3C2)n1	2037985235	CEIIQWPKUYGHLE-JSGCOSHPSA-N	320.393	0.783	0	40	DCAB	
CC(=O)c1cc(C(=O)N2C[C@@H]3OCCN(C(C)C)[C@@H]3C2)n[nH]1	1565551732	RBALNXLKXGWSRT-KGLIPLIRSA-N	306.366	0.546	0	40	DCAB	
O=C(C1CC(O)C1)N1C[C@@H]2CCN(Cc3cccnc3)[C@@H]2C1	1565550143	RCGSYUMILQUHQT-SLTXQBBLSA-N	301.390	0.885	0	40	DCAB	
CCOCC(=O)N[C@@H]1CCc2onc(C(=O)N3CCCC3)c2C1	2055745480	CNAMYQDAXQPBKX-LLVKDONJSA-N	321.377	0.921	0	40	DCAB	
C[C@H](Cc1ccc2c(c1)CCO2)NC(=O)CN1C(=O)CCC1=O	225597196	PKVJBGMQGOGJAQ-LLVKDONJSA-N	316.357	0.818	0	40	DCAB	
Cc1cc2ncnc(N3CC(C(=O)N4CCOCC4)C3)c2[nH]1	2298047650	NYURMBOPODADKO-UHFFFAOYSA-N	301.350	0.561	0	40	DCAB	
C[C@@](O)(CNC(=O)C(=O)NCCc1ccccc1)c1ccco1	75156263	PENNVAMMNRVUTO-QGZVFWFLSA-N	316.357	0.962	0	40	DCAB	
Cc1nnnn1-c1cccc(NC(=O)C(=O)NC2CCCC2)c1	40286567	MKRZTLKSOLADDU-UHFFFAOYSA-N	314.349	0.968	0	40	DCAB	
CCOC(=O)C1=NN[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12	100510423	DUSKOZOKHATRJQ-ZJUUUORDSA-N	321.720	0.720	0	40	DCAB	
CCN(CC)C(=O)N1CCN(C(=O)c2nccnc2N)CC1	31502641	XZNKBANREXCERB-UHFFFAOYSA-N	306.370	0.278	0	40	DCAB	
CC(C)NC(=O)CN1CCCN(CC(=O)NC2CCCC2)CC1	40511273	WQDLKPPALIVBCO-UHFFFAOYSA-N	324.469	0.578	0	40	DCAB	
Cn1c(=O)[nH]cc(C(=O)/C=C/c2ccc(C(=O)O)cc2)c1=O	79098578	WWWZRISBAQJRQA-QPJJXVBHSA-N	300.270	0.668	0	40	DCAB	
CS(=O)(=O)N1CC[C@@H]2OCCN(Cc3cccnc3)[C@H]2C1	108525178	DDYULKRCSPLZQZ-KBPBESRZSA-N	311.407	0.316	0	40	DCAB	
COc1cccc(OC)c1C(=O)O[C@H](C)C(=O)N1CCNC1=O	58152681	XAJKSJXHZAJAGC-SECBINFHSA-N	322.317	0.801	0	40	DCAB	
COC(=O)c1ccc(/C=C/C(=O)N2CC[C@@H](NC(N)=O)C2)cc1	95447655	UGULUEZBUGPMFU-WXJAXGNASA-N	317.345	0.756	0	40	DCAB	
CCOC(=O)c1cn(C)nc1NC(=O)c1ccn(C)c(=O)c1	95462392	HFZLQHHQZWGODL-UHFFFAOYSA-N	304.306	0.548	0	40	DCAB	
O=C1CN(NC(=O)Cc2ccc(C(F)(F)F)cc2)C(=O)N1	67508882	OILVOZHIZJTRPF-UHFFFAOYSA-N	301.224	0.831	0	40	DCAB	
CCN(CC)C(=O)CN1NS(=O)(=O)c2ccccc2C1=O	9594999	ZKMAGYFHQVKIIB-UHFFFAOYSA-N	311.363	0.204	0	40	DCAB	
CCN(CC)c1ncc(Cl)c(C(=O)N2CCNC(=O)C2)n1	71831110	GJLKAJAXESBPCW-UHFFFAOYSA-N	311.773	0.548	0	40	DCAB	
C[C@@H](C(=O)Nc1ncccn1)N1CCO[C@H](Cn2cccn2)C1	69372460	NOPCWEPEZSOWQO-STQMWFEESA-N	316.365	0.401	0	40	DCAB	
CC(C)c1nc2n(n1)C[C@@H](NCc1nnnn1C1CC1)CC2	71871820	MPMSACIHWGFBGK-JTQLQIEISA-N	302.386	0.828	0	40	DCAB	
Cc1cnn(C[C@@H]2CN(CC(=O)Nc3nccs3)CCO2)c1	69452117	KTMMPKSRXRCNRA-LBPRGKRZSA-N	321.406	0.988	0	40	DCAB	
COC(=O)N1CCC[C@@H](NC(=O)C(=O)Nc2ccccc2)C1	69670021	ONYJDPLSVYUVPW-GFCCVEGCSA-N	305.334	0.972	0	40	DCAB	
C[C@@H](C(=O)NCc1ccccc1F)N1CCN(CCO)CC1	69948512	JZGSBHVIGVUZOI-ZDUSSCGKSA-N	309.385	0.440	0	40	DCAB	
Cc1cc(C)n(C[C@@H]2CCCN2CC(=O)N2CCNC2=O)n1	69919411	JYIVVRSMLPPPJN-ZDUSSCGKSA-N	305.382	0.516	0	40	DCAB	
Cc1ccc(N2CCC[C@H](NCC(=O)NCC3CC3)C2)nn1	69921076	PGIAMHBDLPXCMV-AWEZNQCLSA-N	303.410	0.870	0	40	DCAB	
CCCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C	8944926	XPICLKYMXBRWKQ-UHFFFAOYSA-N	315.395	0.186	0	40	DCAB	
CCCc1nnc(NC(=O)N[C@@H]2CCS(=O)(=O)C2)s1	48475526	GLBRFLKQWDELGS-SSDOTTSWSA-N	304.397	0.799	0	40	DCAB	
O=C(CNC(=O)[C@@H]1Cc2ccccc2CN1)NC1CCCC1	35485332	BVCPVYIGHQGRRP-HNNXBMFYSA-N	301.390	0.876	0	40	DCAB	
Cc1cc(CN2CCCC[C@@H]2C(=O)N2CCOCC2)n(C)n1	569948001	RIBAWBAHEULEPJ-OAHLLOKOSA-N	306.410	0.942	0	40	DCAB	
CS(=O)(=O)N1CC[C@@]2(CCCN(c3ncc(F)cn3)C2)C1	96158360	JCWJSJQQQIJSGP-CYBMUJFWSA-N	314.386	0.868	0	40	DCAB	
CC(=O)N1CCC2(CC1)[C@@H]1CN(C(=O)N(C)C)C[C@@H]1C(=O)N2C	96262280	SNPDGXUXUKKTCG-QWHCGFSZSA-N	322.409	0.069	0	40	DCAB	
CO[C@H]1CCN(S(C)(=O)=O)[C@@H]2CN(Cc3ccco3)C[C@H]12	96109503	HEVKOFJXXBUZRA-MJBXVCDLSA-N	314.407	0.760	0	40	DCAB	
Cn1ccnc1CN1CCC[C@]2(CCCN2S(C)(=O)=O)C1	96215109	UWJBZLBEJLMSQV-AWEZNQCLSA-N	312.439	0.810	0	40	DCAB	
NS(=O)(=O)N1CCN(CCCc2cccc(F)c2)CC1	97233685	XCDLFGXNSKRRFD-UHFFFAOYSA-N	301.387	0.579	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CCO[C@@H](c2cnc(C)cn2)C1	257299975	RSJFCJHUXJZEGV-CYBMUJFWSA-N	314.411	0.745	0	40	DCAB	
CCCn1cc(CN2CCN(C(C)=O)C[C@@H](C(=O)NC)C2)cn1	257234758	GUYLYVURAHEVDF-HNNXBMFYSA-N	321.425	0.319	0	40	DCAB	
CNC(=O)[C@H]1CN(Cc2ccc(OC)cc2)CCN(C(C)=O)C1	257265431	LYQBJPRZNONGFY-HNNXBMFYSA-N	319.405	0.722	0	40	DCAB	
Cc1c[nH]c([C@@H]2COCCN2S(=O)(=O)N2CCCC2)n1	257331017	XRAGUYXWRAACKS-NSHDSACASA-N	300.384	0.432	0	40	DCAB	
CN(C(=O)C1(c2ccc(F)cc2)CC1)[C@@H]1CC[C@@H](C(N)=O)[C@@H]1O	585280754	OLXBSBZQLPVAOA-MCIONIFRSA-N	320.364	0.941	0	40	DCAB	
CCc1ncc(C(=O)NCCN2CCCS2(=O)=O)s1	61597363	PXPOSDVPNZPLNK-UHFFFAOYSA-N	303.409	0.471	0	40	DCAB	
CC[C@@H](CO)NC(=O)N[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1	5190759	WJVWWFMRJVWPMP-NWDGAFQWSA-N	321.377	0.871	0	40	DCAB	
Cn1ncnc1CN1CCC[C@H](C(=O)N2CCSCC2)C1	1889101356	AOWVHFOXIOXCGS-LBPRGKRZSA-N	309.439	0.603	0	40	DCAB	
COC(=O)[C@H]1[C@@H]2C=C[C@@]3(CN(CCCOC(C)C)C(=O)[C@@H]13)O2	4062101	QUBYIAGDCXXOFL-JFILPPLUSA-N	309.362	0.757	0	40	DCAB	
CNC(=O)C(=O)Nc1ccc(N2CCCCS2(=O)=O)cc1	5250758	AJQBFAXIYDDVGQ-UHFFFAOYSA-N	311.363	0.301	0	40	DCAB	
CNC(=O)C1(Nc2cccc(F)c2)CCN(C(=O)COC)CC1	2055738776	PVHYJYZZSVPPAW-UHFFFAOYSA-N	323.368	0.991	0	40	DCAB	
CN(C)C(=O)[C@]1(n2cccn2)CCCN(Cc2cnn(C)c2)C1	2055771571	JDERABQZFODYHU-INIZCTEOSA-N	316.409	0.696	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)N1CC[C@@H](Oc2cccnn2)C1	225419074	XUMAUXDVPDAEPL-LLVKDONJSA-N	324.362	0.923	0	40	DCAB	
CCCN([C@H]1CCNC1)S(=O)(=O)c1c(C)nn(C)c1C	50252990	XXTLCGDZKSCXKE-LBPRGKRZSA-N	300.428	0.800	0	40	DCAB	
CCn1c(NCc2ccccn2)nc2c1c(=O)n(C)c(=O)n2C	105209	DWLUQZHZDLIOEP-UHFFFAOYSA-N	314.349	0.461	0	40	DCAB	
Cc1ccc(C(=O)N2CCC[C@H](CNS(C)(=O)=O)C2)o1	40542755	UMSSBQXNDGLFMC-LLVKDONJSA-N	300.380	0.989	0	40	DCAB	
CC(=O)N1CCCN(S(=O)(=O)N2CCC[C@@H](C)C2)CC1	40501590	QTFLITNVYPUVHW-GFCCVEGCSA-N	303.428	0.517	0	40	DCAB	
O=C1CCCCCN1CCNS(=O)(=O)N1CCCCC1	32443942	TZPVNQOMCIZUFR-UHFFFAOYSA-N	303.428	0.709	0	40	DCAB	
Cc1cc(C(=O)N2CCN(CCS(C)(=O)=O)CC2)c(C)o1	52240954	KJMGHVWYQUUXPF-UHFFFAOYSA-N	314.407	0.699	0	40	DCAB	
CC(=O)c1cc2c(cc1NC(=O)CN1CCN(C)CC1)OCO2	22858942	DNCLERRKCDJSBJ-UHFFFAOYSA-N	319.361	0.804	0	40	DCAB	
COc1ccccc1OC[C@H](O)CN1C(=O)NC(C)(C)C1=O	787168	UIGBHQVGYGQNMW-SNVBAGLBSA-N	308.334	0.765	0	40	DCAB	
CCN1CCN(CC(=O)Nc2cccc(C)c2C)C(=O)C1=O	4326255	HCRVOEGBQPDWNW-UHFFFAOYSA-N	303.362	0.933	0	40	DCAB	
CCCNC(=O)CSc1nnc(-n2nc(C)cc2C)n1N	7530571	OPTYAKMPSHMKPR-UHFFFAOYSA-N	309.399	0.413	0	40	DCAB	
CCCCNC(=O)COC(=O)c1n[nH]c(=O)c2ccccc12	7675938	FCPIBDGBVQFXAW-UHFFFAOYSA-N	303.318	0.996	0	40	DCAB	
Cc1ccc(N(C)S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1	8844139	SJNNCLYPEVQGDG-GFCCVEGCSA-N	303.405	0.948	0	40	DCAB	
C[C@@H]1NC(=S)N(C[C@H]2CN(Cc3ccccc3)CCO2)C1=O	12924535	VLAOUUISLNZGAM-GXTWGEPZSA-N	319.430	0.993	0	40	DCAB	
Cn1nccc1C(=O)NCc1cc(=O)[nH]c(N2CCCC2)n1	19289209	RWVBQCWSBMVZIL-UHFFFAOYSA-N	302.338	0.034	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N[C@@H](C)c1cccnc1	28006629	ADWMQKCUQFWVCU-VIFPVBQESA-N	302.334	0.577	0	40	DCAB	
C[C@H]1C[C@@H]1CNC(=O)Cn1cc(Br)c(=O)[nH]c1=O	32384704	RHAZONHAUMRLMD-NKWVEPMBSA-N	316.155	0.071	0	40	DCAB	
COc1ccccc1NC(=O)CN1C(=O)C(=O)N(C2CC2)C1=O	32689146	ADCOORXGGLAPEQ-UHFFFAOYSA-N	317.301	0.587	0	40	DCAB	
C[C@H](NCC(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccccc1F	32811063	XZXJSMUNNTZUDI-WDEREUQCSA-N	314.382	0.780	0	40	DCAB	
COc1cccc(COCC(=O)NCCN2CCOCC2)c1	36391871	ZZADSKRCLNMGFK-UHFFFAOYSA-N	308.378	0.660	0	40	DCAB	
O=C(NCc1cc(F)ccc1Br)[C@@H]1C[C@@H](O)CN1	38039484	MBZFJPBBFNLXFS-KOLCDFICSA-N	317.158	0.927	0	40	DCAB	
O=C(N1CCCCC1)N1CCN(Cc2nnnn2C2CC2)CC1	40497704	UPIGVDYBQMULCO-UHFFFAOYSA-N	319.413	0.732	0	40	DCAB	
CCN(C[C@@H]1COc2ccccc2O1)C(=O)NCCNC(C)=O	43140478	AQUCIMCSIAHJLV-CYBMUJFWSA-N	321.377	0.994	0	40	DCAB	
O=C(NCCCNc1ccccc1)C(=O)Nc1c[nH]ccc1=O	44902600	KSUAWVXBASVGAX-UHFFFAOYSA-N	314.345	0.932	0	40	DCAB	
CCN(C[C@@H]1CCOC1)C(=O)c1cnc2n(c1=O)CCS2	48311742	HIOVAPYWFOYHTK-JTQLQIEISA-N	309.391	0.848	0	40	DCAB	
Cc1nn(C)c2nc(C(C)C)cc(C(=O)N(C)CC(N)=O)c12	53141535	LPOTYRHDHXNGEI-UHFFFAOYSA-N	303.366	0.957	0	40	DCAB	
O=C(Cc1ccccc1)NCCNC[C@H]1CNc2ccnn2C1	58328922	DKZQZVMPHKZURY-HNNXBMFYSA-N	313.405	0.873	0	40	DCAB	
O=C1CC[C@@H](C(=O)NC[C@@H](c2cccs2)N2CCOCC2)N1	65590686	SXIIXDPQLOBXFU-RYUDHWBXSA-N	323.418	0.516	0	40	DCAB	
CCc1nc([C@@H]2CCCN(C(=O)CN3CCCNC3=O)C2)no1	67940441	PFHSPVAGKSWKJM-LLVKDONJSA-N	321.381	0.753	0	40	DCAB	
O=C(CN1C(=O)CNC1=O)N1CCO[C@H](c2ccc(F)cc2)C1	71837470	VFUSBMNCRQPWIR-LBPRGKRZSA-N	321.308	0.277	0	40	DCAB	
C[C@H](Cc1ccccc1)C(=O)N1CC[C@@]2(C1)NC(=O)NC2=O	72290636	CXTFDVUUKXXHAL-BZNIZROVSA-N	301.346	0.676	0	40	DCAB	
CCC(=O)N1CCCN(S(=O)(=O)CC2CCOCC2)CC1	72301955	SWSHDGFLTHRPFB-UHFFFAOYSA-N	318.439	0.687	0	40	DCAB	
O=C(Cn1cccn1)N1CCO[C@H](C(=O)N2CCCCCC2)C1	72392068	YVQKNUGFWOZKAS-AWEZNQCLSA-N	320.393	0.513	0	40	DCAB	
CS(=O)(=O)Cc1cccc(S(=O)(=O)NCC2CC2)c1	89484383	ODSZCZBWNKLDRH-UHFFFAOYSA-N	303.405	0.920	0	40	DCAB	
C[C@H]1CNCC[C@@H]1NS(=O)(=O)c1ccc2c(c1)OCCO2	94345670	XXUVFWNNUQGFQY-JQWIXIFHSA-N	312.391	0.734	0	40	DCAB	
COC(=O)CN1CCN(c2ccc(C(F)(F)F)nn2)CC1	95981500	RFKYWJBBWFYAHO-UHFFFAOYSA-N	304.272	0.790	0	40	DCAB	
COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1ccc(N2CCCC2)nc1	95993525	OBWQOOCQVQSINX-OLZOCXBDSA-N	319.361	0.430	0	40	DCAB	
Cn1cccc1C(=O)N[C@@H]1CN([C@H]2CCOC2)[C@@H]2COC[C@H]12	96038587	FYTJHYVPTQSQSG-KYEXWDHISA-N	305.378	0.243	0	40	DCAB	
COCCN1C[C@H]2[C@@H](C1)N(Cc1cnn(C)c1)CC[C@H]2OC	96108541	APBKAMNBLGXBFT-ARFHVFGLSA-N	308.426	0.588	0	40	DCAB	
CS(=O)(=O)N[C@@H]1COC[C@@H]2CN(Cc3ccco3)C[C@@H]21	96185728	BGRATRYUMSZSSK-WCFLWFBJSA-N	300.380	0.276	0	40	DCAB	
Cc1nnc(N2CCC[C@]3(C2)CN(S(C)(=O)=O)CCO3)o1	96226669	SLQJDNVIQUVVLN-LBPRGKRZSA-N	316.383	0.009	0	40	DCAB	
Nc1nc2ccc(OC[C@H](O)CN3CCCCC3)cc2[n+](=O)[nH]1	104281458	TVYCJMRRCIKYPB-LLVKDONJSA-N	320.373	0.285	0	40	DCAB	
C[C@@H]1CN(C[C@@H](O)CN2CCc3cncnc3C2)C[C@@H](C)O1	106666164	LGNGDBSFWFBMTA-NFAWXSAZSA-N	306.410	0.305	0	40	DCAB	
NC(=O)CO[C@@H]1CCN([C@H](C(=O)NC2CC2)c2ccccc2)C1	107069623	IKCVHGWQQCZYQR-ZBFHGGJFSA-N	317.389	0.583	0	40	DCAB	
COCCNC(=O)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccncc2)O1	107207780	NIKQFGHIJSOZTD-BZUAXINKSA-N	319.405	0.966	0	40	DCAB	
O=C(Nc1cccnc1)C(=O)N1C[C@@H]2CN3CCCC[C@@H]3[C@H]2C1	110619051	SEBLEXMEDDEHGQ-AEGPPILISA-N	314.389	0.963	0	40	DCAB	
CCOCCCNS(=O)(=O)c1nnc(NC(=O)CC)s1	223217192	YODUVCFOLNLQMA-UHFFFAOYSA-N	322.412	0.592	0	40	DCAB	
Cc1cc2n(CCNS(=O)(=O)c3cn(C)c(C)n3)ccn2n1	225580453	HRWQVEBMTOQAKM-UHFFFAOYSA-N	322.394	0.465	0	40	DCAB	
CNc1nccnc1[C@H]1CN(C(=O)c2ccnc(C)n2)CCO1	257200872	AFENSUXEQRINIR-GFCCVEGCSA-N	314.349	0.830	0	40	DCAB	
Cc1nccc(C[C@@H]2COCCN(C(=O)c3cnn(C)c3)C2)n1	257208257	BLJAFUQHZIKWMP-ZDUSSCGKSA-N	315.377	0.850	0	40	DCAB	
Cn1cnc(C(=O)N[C@@H]2CCCC[C@@H](N3CCOCC3)[C@@H]2O)c1	257255105	KGDHPEMFIMLVHE-BPLDGKMQSA-N	322.409	0.154	0	40	DCAB	
CC1(C(N)=O)CCN(C(=O)c2ccc(-n3ccnc3)nc2)CC1	257338732	YYSXZVKFRCBGNG-UHFFFAOYSA-N	313.361	0.995	0	40	DCAB	
CCc1ncnc(O[C@@H]2CCN(C(=O)c3cnc(O)[nH]3)C2)c1F	390826966	DDUAPADLGGEOSE-MRVPVSSYSA-N	321.312	0.900	0	40	DCAB	
O=C1[C@H]2[C@H]3C=C[C@@](C4OCCO4)(O3)[C@@H]2C(=O)N1c1cccnc1	409299675	RLIPDQSKILNMKG-KZTGVZKYSA-N	314.297	0.268	0	40	DCAB	
CCn1c(C)nnc1CN1C[C@@H](OC)C[C@H]1C(=O)N1CCCC1	517251477	VJBNNCYYTNCZMG-KBPBESRZSA-N	321.425	0.818	0	40	DCAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)c2n[nH]c3c2C[C@@H](C)CC3)[C@@H]1O	585287006	QRWFJEMQLBUODC-FWHFQCOYSA-N	323.393	0.381	0	40	DCAB	
COCC(=O)N[C@@H]1CN(Cc2cccc3[nH]ccc23)C[C@H]1O	1848354284	CCMNOIPEPWMWFT-HUUCEWRRSA-N	303.362	0.476	0	40	DCAB	
O=C(NC1CC1)c1ncn2c1CC[C@@H](C(=O)N1CCOCC1)C2	2055713535	BIEXOEVKCCPQED-LLVKDONJSA-N	318.377	0.197	0	40	DCAB	
CCCCNC(=O)c1ncn2c1CC[C@@H](C(=O)NCCOC)C2	2055714811	SHEZGXJDSUZXQO-GFCCVEGCSA-N	322.409	0.738	0	40	DCAB	
Cc1cc(N(C)C)nc(N2CCN(Cc3noc(C)n3)CC2)n1	2087124879	VGPNKDIMLCHDDE-UHFFFAOYSA-N	317.397	0.865	0	40	DCAB	
O=C(COC(=O)C1=COCCO1)Nc1ccc2[nH]c(=O)[nH]c2c1	2639305	PAUYYDLSKLGCJN-UHFFFAOYSA-N	319.273	0.226	0	40	DCAB	
COC(=O)C[C@@H]1C(=O)NCCN1C(=O)Nc1ccc(OC)cc1	4029740	UCOQLQATWYYVSB-GFCCVEGCSA-N	321.333	0.591	0	40	DCAB	biogenic
CCOc1ccccc1OCC(=O)N[C@H]1CCS(=O)(=O)C1	5987503	JDQQGHUAUMUBOU-NSHDSACASA-N	313.375	0.767	0	40	DCAB	
CCCc1cc(=O)[nH]c(S[C@@H](C)C(=O)N2CCNC2=O)n1	7062425	ISAJYYBEIWEHRE-QMMMGPOBSA-N	310.379	0.755	0	40	DCAB	
COc1cc(C(=O)N2CCNC(=O)[C@@H]2C)cc(OC)c1OC	11694202	HMKGVSKCSONNNG-VIFPVBQESA-N	308.334	0.673	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1cc2ccccc2[nH]c1=O	12616140	FYFAKXGDYYMNPW-JTQLQIEISA-N	306.343	0.445	0	40	DCAB	
O=c1[nH]c2ccc(S(=O)(=O)NCc3ccco3)cc2[nH]c1=O	13582059	DEJJBYYFTAWVND-UHFFFAOYSA-N	321.314	0.288	0	40	DCAB	
C[C@@H]1CCCC[C@@H]1NC(=O)Cn1cnc2c(cnn2C)c1=O	14244559	BBGOBENZBUNWKG-PWSUYJOCSA-N	303.366	0.825	0	40	DCAB	
CC(C)Cc1nc2n(n1)[C@@H](C(=O)NC[C@H]1CCCO1)CC(=O)N2	17055774	OXTLGQYEDJRXAX-GHMZBOCLSA-N	321.381	0.655	0	40	DCAB	
O=C1CCC(=O)N1CN(Cc1ccco1)CN1C(=O)CCC1=O	20227750	BWXKXEGSYYHYJE-UHFFFAOYSA-N	319.317	0.295	0	40	DCAB	
CCNC(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	20244988	UEVVLEWMWVREQK-UHFFFAOYSA-N	303.359	0.575	0	40	DCAB	
CC(=O)N1CCCN(S(=O)(=O)c2ncn(C)c2Cl)CC1	27965805	FSOAAIBGAXETRN-UHFFFAOYSA-N	320.802	0.316	0	40	DCAB	
Cc1cc(C)n2ncc(-c3noc(C(=O)NCCCO)n3)c2n1	32092912	ISYNAUMKNPUBMD-UHFFFAOYSA-N	316.321	0.508	0	40	DCAB	
CNC(=O)[C@H]1CCCCN1C(=O)c1n[nH]c(=O)c2ccccc12	33209907	IYNIMYMWRBDQRQ-GFCCVEGCSA-N	314.345	0.664	0	40	DCAB	
CC(C)C(=O)N1CCN([C@@H](C)c2nc(N)nc(N(C)C)n2)CC1	40477282	IYSUYXHZJJMCFH-NSHDSACASA-N	321.429	0.381	0	40	DCAB	
COc1ccc(CNC(=O)N2CCC(C(N)=O)CC2)cc1O	40549285	NHRJNXCSWSRZNW-UHFFFAOYSA-N	307.350	0.808	0	40	DCAB	
COCCn1nc(C(=O)N(C)Cc2cccnc2)ccc1=O	48299871	SKEQSWNMMDKCNB-UHFFFAOYSA-N	302.334	0.557	0	40	DCAB	
CC(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCS(C)(=O)=O	53298012	AUALJSSTYPFUQJ-AWEZNQCLSA-N	324.402	0.121	0	40	DCAB	
CN(CC(N)=O)S(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C	56058544	GFAHVKZWOQRUCO-NOZJJQNGSA-N	302.396	0.129	0	40	DCAB	
CCNC(=O)NC(=O)[C@H](C)NC[C@H]1COc2ccccc2O1	58123493	IYACIWIUSQADGQ-QWRGUYRKSA-N	307.350	0.650	0	40	DCAB	
O=C(Cc1ccc(-n2cnnn2)cc1)NO[C@H]1CCCCO1	58390645	RWEWJZAZZUDWQN-AWEZNQCLSA-N	303.322	0.779	0	40	DCAB	
CC(C)[C@@H](NC(N)=O)C(=O)NCc1ccnc(-n2cccn2)c1	65428734	DOIZGJRWKWXRLX-CYBMUJFWSA-N	316.365	0.576	0	40	DCAB	
CCC[C@@H](O)C[C@@H]1C[C@H](O)/C=C/[C@H](O)[C@H](O)C(C)(C)C(=O)O1	67913861	SGGHIPLOACRCAZ-ZAKFAEGCSA-N	316.394	0.518	0	40	DCAB	biogenic,in-vitro
COc1cccc(CNC(=O)CNC[C@H]2CN(C)CCO2)c1	69656182	AONZSNOGXJXZLW-HNNXBMFYSA-N	307.394	0.232	0	40	DCAB	
O=C([C@H]1CCCN(c2cnccn2)C1)N1CCCn2ncnc21	71826916	UAYSZGFKYCAYGP-LBPRGKRZSA-N	313.365	0.721	0	40	DCAB	
O=C(NC[C@@H]1CCC[C@@H]1O)N[C@H]1CCCN(c2ncccn2)C1	73749110	ZUMVARYPOALUEW-IHRRRGAJSA-N	319.409	0.906	0	40	DCAB	
CC(C)c1n[nH]c([C@H]2CN(C(=O)[C@@H]3CCC(=O)N3)CCO2)n1	78888977	IYAMPXPNEZWRGJ-VHSXEESVSA-N	307.354	0.107	0	40	DCAB	
O=C([C@H]1NCCc2ccccc21)N1CCN2C(=O)NC[C@@H]2C1	95962707	ILHVLGBEXZTQOW-OCCSQVGLSA-N	300.362	0.109	0	40	DCAB	
Cn1cc(C(=O)NC[C@H]2OC[C@@H]3CCN(CC4CC4)C[C@H]23)cn1	96185481	AAHWJISSLAPVMC-CWRNSKLLSA-N	318.421	0.897	0	40	DCAB	
Cn1cc(N2C(=O)CC[C@@H]3[C@H]2CCN3C(=O)[C@H]2CCCO2)cn1	96186519	WXOQBEKTWCPGDM-MGPQQGTHSA-N	318.377	0.695	0	40	DCAB	
CS(=O)(=O)N1CCN(CCNC[C@H]2C[C@H]3C=C[C@H]2C3)CC1	104242866	ALOSKEVSKHTPDZ-SOUVJXGZSA-N	313.467	0.365	0	40	DCAB	
CN(C)CCNC(=O)[C@H](c1ccccc1)N(C)S(C)(=O)=O	225489127	ROBXOWVAJHTZHX-ZDUSSCGKSA-N	313.423	0.297	0	40	DCAB	
CC(=O)OC1=C(C)[C@@]2(OC(C)=O)CC[C@H]1[C@@H]1C(=O)NC(=O)[C@@H]12	226641963	ODKIAXZDTMMFRC-ZVXAKGHKSA-N	307.302	0.438	0	40	DCAB	
COc1ccccc1N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H](O)[C@H]3O)[C@H]2C1=O	248140759	PWUYLOQJZOPQAR-JBOVTWEVSA-N	303.314	0.172	0	40	DCAB	
CN(C)C[C@@]1(O)CCN(C(=O)CN(C)Cc2cccnc2)C1	257224201	FASKOURNBOCGEG-INIZCTEOSA-N	306.410	0.038	0	40	DCAB	
CCCn1cc(CN2CCN(C(C)=O)C[C@H](C(=O)NC)C2)cn1	257234759	GUYLYVURAHEVDF-OAHLLOKOSA-N	321.425	0.319	0	40	DCAB	
CNc1cncc([C@H]2CCCN2C(=O)CCn2cnnn2)n1	257262191	LKMRDOVDBSUZCC-LLVKDONJSA-N	302.342	0.259	0	40	DCAB	
O=C(N[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O)c1cncs1	257274461	NLDQMVWGAXISMI-NQBHXWOUSA-N	311.407	0.487	0	40	DCAB	
CC(C)CN1C[C@H]2C[C@@H](O)CN2C2(C1)CN(C(=O)C(C)C)C2	514289902	PUXCKSSIWVQPGI-HUUCEWRRSA-N	309.454	0.630	0	40	DCAB	biogenic,in-vitro
C[C@@H]1CN(C(=O)CN2CCC[C@H]2c2ccc(O)nn2)C[C@@H](C)O1	528792908	WDZBXDQVLXNBHO-BZPMIXESSA-N	320.393	0.955	0	40	DCAB	
Cc1cnn(C)c1S(=O)(=O)N1CCC2(CC1)C[C@@H]2C(=O)O	567693217	LIMPDVITEUTXEN-SNVBAGLBSA-N	313.379	0.604	0	40	DCAB	
O=S1(=O)C[C@H]2C[C@H]1CN2S(=O)(=O)c1cc(F)cc(F)c1	575605374	DXLTYZWYSFFVPE-KOLCDFICSA-N	323.342	0.525	0	40	DCAB	
Cc1nccc(OC2CCN(C(=O)CN3CCOC3=O)CC2)n1	585146988	DFSCRCZSRAAHHW-UHFFFAOYSA-N	320.349	0.607	0	40	DCAB	
Cc1cc(C(=O)N(CC(C)C)C[C@@H]2COC[C@@H](O)[C@H]2O)ccn1	585288064	ORRXBUCQRUTKHB-OAGGEKHMSA-N	322.405	0.856	0	40	DCAB	
CO[C@H]1CN(C(=O)/C=C/CN2CCOCC2)CC[C@@]12CCCO2	585290795	GAMKLGZHEOTGOK-FCSRKSAXSA-N	324.421	0.671	0	40	DCAB	
Cc1cnn(CC2CN(C(=O)Cn3cnc(C)c(C)c3=O)C2)c1	1848628953	FPYHFWCBWATHFD-UHFFFAOYSA-N	315.377	0.524	0	40	DCAB	
CNC(=O)[C@@]1(n2cccn2)CCCN(Cc2cc(C)on2)C1	2055772322	WMODCCVXKMVENS-OAHLLOKOSA-N	303.366	0.917	0	40	DCAB	
CCOc1ccc([C@@H]2NC(=O)N(CC(=O)N(C)C)C2=O)cc1	2645081	RKIWEWOOGUJFBG-ZDUSSCGKSA-N	305.334	0.766	0	40	DCAB	
CCn1c(=O)c2ccccc2n(CC(=O)NCCCOC)c1=O	4999877	HJACLIBFFBPENM-UHFFFAOYSA-N	319.361	0.336	0	40	DCAB	
O=C(CCCCC(=O)N[C@@H]1CCC[C@H]1O)N[C@@H]1CCC[C@@H]1O	6261962	MNXYRRKAIMNYTN-SYQHCUMBSA-N	312.410	0.606	0	40	DCAB	
COc1ccc(-n2cnnc2SCC(=O)NC(N)=O)cc1	6621962	BGRANZMKZXFYMD-UHFFFAOYSA-N	307.335	0.563	0	40	DCAB	
COCCNC(=O)c1nn(-c2ccccc2C)c(=O)cc1OC	7456484	BKQZZKATXJSMJB-UHFFFAOYSA-N	317.345	0.926	0	40	DCAB	
CCOCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1	13197028	CNXCEYMZGLSHRA-UHFFFAOYSA-N	303.336	0.795	0	40	DCAB	
NC(=O)COc1ccc(Cl)cc1S(=O)(=O)N1CCCC1	19935163	LGRNADIMAJCFOD-UHFFFAOYSA-N	318.782	0.989	0	40	DCAB	
Cc1noc(COC(=O)Cn2c(=O)[nH]c(=O)c3ccccc32)n1	23382989	LETBUHIBYXLGNI-UHFFFAOYSA-N	316.273	0.125	0	40	DCAB	
O=C1CN(C(=O)CCCn2c(=O)oc3ccccc32)CCN1	23419000	YDEBDTFUMDSNGN-UHFFFAOYSA-N	303.318	0.333	0	40	DCAB	
C[C@H](C1CC1)N(C)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1	25510487	QMMDBWBCZITNIZ-MRVPVSSYSA-N	323.374	0.635	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NCCOc1ccccc1	25645149	ATGJYFXVTJNFQM-UHFFFAOYSA-N	317.345	0.499	0	40	DCAB	
C[C@H]1Oc2ccc(NC(=O)C3=NN(C)C(=O)CC3)cc2NC1=O	32836955	KGUBEJGOCSQXQG-MRVPVSSYSA-N	316.317	0.953	0	40	DCAB	
O=C1CC[C@H](C(=O)NCCOc2ccc3c(c2)OCO3)CN1	48301196	MNKMJKKLBXQCCG-JTQLQIEISA-N	306.318	0.437	0	40	DCAB	
Cn1cccc1[C@H]1CCCN1Cc1cc(=O)n(C)c(=O)n1C	57406603	AHASSXPGOPJCSU-CQSZACIVSA-N	302.378	0.760	0	40	DCAB	
O=C1CC[C@H](C(=O)NC[C@@H](c2cccs2)N2CCOCC2)N1	65590693	SXIIXDPQLOBXFU-NEPJUHHUSA-N	323.418	0.516	0	40	DCAB	
CCCCCNC(=O)NC1CCN(CCS(C)(=O)=O)CC1	69041638	HRMZPIMSCWLSKN-UHFFFAOYSA-N	319.471	0.985	0	40	DCAB	
C[C@H](O)CN1CCN(CC(=O)N(C)Cc2ccsc2)CC1	69949751	YLDLTLFICNQRSB-ZDUSSCGKSA-N	311.451	0.705	0	40	DCAB	
CCO[C@@H]1CCCN(C(=O)CN(C)c2ncnc3[nH]cnc23)C1	71827141	RMSZUJBMTSRBBP-LLVKDONJSA-N	318.381	0.817	0	40	DCAB	
O=C1NC(=O)[C@H](CC(=O)N2CCN(CC3CCCCC3)CC2)N1	71837421	MJKLLNYWVYXZKV-ZDUSSCGKSA-N	322.409	0.309	0	40	DCAB	
COCCOc1ccc(S(=O)(=O)Nc2nnc(C)[nH]2)cc1	72301875	AKLNWTMBCILGJF-UHFFFAOYSA-N	312.351	0.939	0	40	DCAB	
CC(=O)N1CCN(C(=O)C2(n3cnnn3)CCCCC2)CC1	72404963	SYTHDGMZMQPBAQ-UHFFFAOYSA-N	306.370	0.023	0	40	DCAB	
C[C@](O)(CNC(=O)C(=O)NCc1cccs1)c1ccco1	75156258	YSCUTBBRMOQMBP-AWEZNQCLSA-N	308.359	0.981	0	40	DCAB	
NS(=O)(=O)CCNC(=O)[C@@H]1C[C@H]1c1c(F)cccc1Cl	76020022	UQVNCEPQTHCPNG-HTQZYQBOSA-N	320.773	0.987	0	40	DCAB	
O=C(NC[C@H]1OC[C@@H](NCc2ncc[nH]2)[C@@H]1O)c1cccs1	77264248	PDMZEJHPOWGWHD-BREBYQMCSA-N	322.390	0.119	0	40	DCAB	biogenic,in-vitro
CCOC(=O)N1CCN(C(=O)CN2CCc3n[nH]cc3C2)CC1	84793564	ZRORZAFDXUKTGJ-UHFFFAOYSA-N	321.381	0.069	0	40	DCAB	
Cc1cn2c(=O)c(C(=O)NCCN3CCOCC3)cnc2s1	95480142	GYLHXCZOITUYPH-UHFFFAOYSA-N	322.390	0.126	0	40	DCAB	
Cn1cc(C(=O)N2CCN(Cc3ccccn3)CC2)ccc1=O	95954187	ZXBDKBZZCAJNOF-UHFFFAOYSA-N	312.373	0.738	0	40	DCAB	
COc1cccc([C@H](O)Cn2ncc3cnn(C)c(=O)c32)c1	95974802	MXOFVFSYPYTYCS-CYBMUJFWSA-N	300.318	0.872	0	40	DCAB	
O=C(NC1CC1)[C@@]12CCO[C@@H]1CCN(c1ncc(F)cn1)C2	96064857	NIFOWAYOPLTBOZ-IUODEOHRSA-N	306.341	0.880	0	40	DCAB	
CC(C)NC(=O)N1CC[C@H]2[C@@H](CC1)S(=O)(=O)CCN2C	96251535	MZTDMANEELIQNR-NWDGAFQWSA-N	303.428	0.298	0	40	DCAB	
CS(=O)(=O)[C@@H](CO)[C@H](N)c1ccc(Br)cc1	96525016	OEWNLUBTFSTNMH-VHSXEESVSA-N	308.197	0.854	0	40	DCAB	
CC(C)C[C@@H]1OCCC[C@H]1NC(=O)NCCS(C)(=O)=O	187701677	IYYKJWWBRCIILJ-NEPJUHHUSA-N	306.428	0.924	0	40	DCAB	
O=C1NC(=O)[C@@H]2[C@@H]1[C@@H]1CCCCN1[C@]21C(=O)Nc2ccccc21	247947204	RIMRKBFTWVRAFJ-MRHIQRDNSA-N	311.341	0.591	0	40	DCAB	
CCN(CC)C[C@@H]1OC[C@H](NC(=O)NCc2ccccc2)[C@H]1O	514288622	JGJWBJRAMPXESD-HRCADAONSA-N	321.421	0.956	0	40	DCAB	biogenic,in-vitro
C[C@@H](CC(=O)Nc1ccn([C@@H]2CCNC2)n1)C1CCNCC1	548345528	ZTFOYZZWQFVXOI-GXTWGEPZSA-N	305.426	1.382	0	40	DCAB	
CCOC1CC(CCNS(=O)(=O)N2CCC[C@@H]2C(=O)O)C1	563954327	AXMZYWJRFARGRC-HTAVTVPLSA-N	320.411	0.575	0	40	DCAB	
CCc1ccc(S(=O)(=O)N[C@@H]2C=CS(=O)(=O)C2)cc1	575423299	ZUZMEBPFVDABLF-LLVKDONJSA-N	301.389	0.838	0	40	DCAB	
COc1ncccc1C(=O)N1Cc2ccnn2CC[C@H]1CO	585098052	SRCZVSJUEDHZFD-LBPRGKRZSA-N	302.334	0.694	0	40	DCAB	
COc1cc(CCC(=O)N[C@@H]2COC[C@@H](O)[C@H]2O)ccc1C	585284188	FWIRNLLZMFNREV-IOASZLSFSA-N	309.362	0.173	0	40	DCAB	
O=C(NCC1(O)CN(C(=O)c2ccsc2)C1)[C@H]1CCCOC1	1041990621	WKZYCPXTIAAXBP-NSHDSACASA-N	324.402	0.478	0	40	DCAB	
CCc1ncnc(N2CCN(c3cc(O)nc(O)n3)CC2)c1F	1565520653	AYVDIWJLBIBSGF-UHFFFAOYSA-N	320.328	0.706	0	40	DCAB	
O=C(Cn1cnc2sccc2c1=O)N1Cc2cncnc2C1	1569708089	PNRMXNJUEPDGSM-UHFFFAOYSA-N	313.342	0.790	0	40	DCAB	
CS(=O)(=O)NC1CCN(Cc2cn3ccccc3n2)CC1	12531923	ZLZLBHFCZMZXKN-UHFFFAOYSA-N	308.407	0.848	0	40	DCAB	
CS(=O)(=O)NC[C@H]1CCCCN1C(=O)c1ccncc1F	78083984	AAEBWIQRNRYGKF-SNVBAGLBSA-N	315.370	0.765	0	40	DCAB	
C[C@@H](O)CN1CCN(C(=O)C[C@@H]2C(=O)Nc3ccccc32)CC1	95360760	KLYSZPIUXVRPKJ-OCCSQVGLSA-N	317.389	0.637	0	40	DCAB	
COCCNc1ncc2c(=O)n(Cc3ccco3)c(=O)[nH]c2n1	102911223	PBZKJAWSOPKQOC-UHFFFAOYSA-N	317.305	0.179	0	40	DCAB	
O=C1CC[C@H](C(=O)NCc2cccnc2N2CCOCC2)CN1	48113338	BYDSBJVZKKSXNC-ZDUSSCGKSA-N	318.377	0.061	0	40	DCAB	
O=C(NCc1nnc2n1CCC2)N[C@@H]1c2ccccc2C[C@@H]1O	48287374	AXXHVQDVNWYLJJ-SWLSCSKDSA-N	313.361	0.682	0	40	DCAB	
CN1N=C(C(=O)NCCOc2ccc3c(c2)OCO3)CCC1=O	44953857	AYLXVTUTTHJDDY-UHFFFAOYSA-N	319.317	0.519	0	40	DCAB	
Cc1ccc(O)c(C(=O)N2CCCN(S(C)(=O)=O)CC2)c1	48354046	XIQXMWUUEGSKLL-UHFFFAOYSA-N	312.391	0.808	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)NCc2ccccn2)n(C)c1	29694934	DBGJHNPXWNLBEX-UHFFFAOYSA-N	308.363	0.258	0	40	DCAB	
COC(=O)[C@@H](C)Sc1c(C)cnc2c1c(=O)n(C)c(=O)n2C	10216492	SXFBYSPMUVSHRQ-MRVPVSSYSA-N	323.374	0.594	0	40	DCAB	
Cc1occc1C(=O)NCC(=O)N[C@@H]1CCCC[C@H]1C(N)=O	96012442	IDQWNVYVVMSVST-VXGBXAGGSA-N	307.350	0.478	0	40	DCAB	
COC(=O)[C@H]1CS[C@H](C(=O)OC)N1C(=O)NC(C)(C)C	4106671	JDKJHAIDSWRPEG-HTQZYQBOSA-N	304.368	0.584	0	40	DCAB	
CCCn1c(SCC(=O)N[C@@H](C(C)=O)C(C)C)n[nH]c1=O	14567014	OELMDWDXECMJLB-LLVKDONJSA-N	314.411	0.803	0	40	DCAB	
CC[C@H](CO)NC[C@@H](O)COCc1ccc(OC)c(OC)c1	6949346	WKVXFLZYMPZSLW-ZIAGYGMSSA-N	313.394	0.942	0	40	DCAB	
Cc1cc(CN2CCN(C(=O)c3cc(C)nn3C)CC2)on1	71817196	REVFYVBPCZFERS-UHFFFAOYSA-N	303.366	0.983	0	40	DCAB	
CN(Cc1nnnn1C1CC1)C[C@H]1CCCN1c1cccnn1	71860031	LEWKLYNFKCMPIX-CYBMUJFWSA-N	314.397	0.899	0	40	DCAB	
C[C@H](C(N)=O)S(=O)(=O)c1nc(CCC2CCCC2)n[nH]1	69300237	DPBPTCZFIGQXQW-MRVPVSSYSA-N	300.384	0.575	0	40	DCAB	
C[C@H]1CN(C(=O)CN2CCC[C@H](Cn3cncn3)C2)C[C@@H](C)O1	69815082	LNZZAZUYWLYDNH-ZNMIVQPWSA-N	321.425	0.626	0	40	DCAB	
O=C1NC[C@@H](C(=O)NCc2ccc(N3CCCCC3)nc2)N1	89794229	QQMRBFOLKORARC-LBPRGKRZSA-N	303.366	0.370	0	40	DCAB	
Cc1cc(C(=O)N2C[C@H](C)O[C@@H](C)C2)nc(N2CCOCC2)n1	71195521	YVQBIOMJHGVNQK-STQMWFEESA-N	320.393	0.871	0	40	DCAB	
O=C(O)c1ccc(NC2CC2)c(S(=O)(=O)NCCO)c1	217457313	UMEUFFKMDANJFB-UHFFFAOYSA-N	300.336	0.230	0	40	DCAB	
COc1cc2nc3n(c(=O)c2cc1OC)CCN(C(C)=O)CC3	72340083	AZKUZFSHJHCJNJ-UHFFFAOYSA-N	317.345	0.818	0	40	DCAB	
OCCCN1CCN(c2ncc(Br)cn2)CC1	45944820	QEOBLVOFJIKOIM-UHFFFAOYSA-N	301.188	0.744	0	40	DCAB	
Cc1ccc2c(ccn2CCC(=O)NCC(=O)NCC(=O)O)c1	40309512	NOCNLYXQJLOTOA-UHFFFAOYSA-N	317.345	0.657	0	40	DCAB	biogenic
CC1CCN(C[C@@H](O)CNC(=O)c2ncncc2Cl)CC1	85524022	YSGXNLABMJGKQK-NSHDSACASA-N	312.801	0.953	0	40	DCAB	
COCC(=O)N1CC[C@H](N(C)Cc2cccnc2)C[C@H]1C(=O)O	96198768	LCZLOIUGXBTNBX-KBPBESRZSA-N	321.377	0.604	0	40	DCAB	
CC(=O)N1CCOC[C@@]2(CC[C@H](Cn3ncccc3=O)O2)C1	96160739	GABBPGVZHCRYOV-UKRRQHHQSA-N	307.350	0.040	0	40	DCAB	
CN(C)C(=O)COC[C@]12COC[C@H]1CN(c1ncccn1)C2	96108702	DDIKJECOJSPGIW-DOMZBBRYSA-N	306.366	0.034	0	40	DCAB	
Cn1ccnc1S(=O)(=O)C1CN(C(=O)c2ccsc2)C1	244975303	IKKGYSVCNFJZOF-UHFFFAOYSA-N	311.388	0.780	0	40	DCAB	
CC(=O)N1Cc2ccnn2[C@H](CC(=O)NCC2CCOCC2)C1	247921855	HKXZRIPUUHEDHN-OAHLLOKOSA-N	320.393	0.719	0	40	DCAB	
CN(C)S(=O)(=O)N1CCC[C@@H]1c1ncc(C(N)=O)s1	257328948	XHSSHGFNLRUBHR-SSDOTTSWSA-N	304.397	0.185	0	40	DCAB	
COc1ccccc1CC(=O)N1CCN(C)C[C@@H]1C(=O)N(C)C	257211489	BZBAJGPRCWPQNA-CQSZACIVSA-N	319.405	0.469	0	40	DCAB	
O=C(c1cncnc1)N1C[C@@H](O)[C@H](N2CCc3ccccc3C2)C1	257332799	XYRQTFMAARMIEB-IAGOWNOFSA-N	324.384	0.720	0	40	DCAB	
COc1nc(OC)nc(N2CCC[C@@H](c3ccnc(O)n3)C2)n1	257303009	SFKJAXCAMCJRIR-SECBINFHSA-N	318.337	0.768	0	40	DCAB	
O=C(c1ccoc1)N1CCC(CNC(=O)N2CCNC2=O)CC1	96120565	DOXKDSMGFUVVGP-UHFFFAOYSA-N	320.349	0.867	0	40	DCAB	
O=S1(=O)C[C@@H](N(CCO)Cc2cccc(Cl)c2)[C@@H](O)C1	575420408	HOCBJCUXXVHMIV-OLZOCXBDSA-N	319.810	0.292	0	40	DCAB	
COc1cccc(CC(=O)N2CC(N3C(=O)[C@H]4C[C@@H]4C3=O)C2)c1	585387356	QLBQOPIDCJVNPN-KBPBESRZSA-N	314.341	0.453	0	40	DCAB	
CO[C@@H]1COC[C@@H](N(C)Cc2cnn3c(C)cc(C)nc23)[C@@H]1O	585290434	CNOUFTSGFOJMBC-KFWWJZLASA-N	320.393	0.553	0	40	DCAB	
COCCN(CC(=O)N(C)C)Cc1nc(-c2ccco2)no1	51920535	DTHCXXWPTFCDQB-UHFFFAOYSA-N	308.338	0.866	0	40	DCAB	
CC(C)(C)NCc1nnnn1-c1ccc(S(C)(=O)=O)cc1	48554096	IFKWXJNUVIFZOQ-UHFFFAOYSA-N	309.395	0.954	0	40	DCAB	
COCCNC(=O)c1nnc2n(c1=O)CCN2c1ccccc1	12233471	BVPPVAYOMJTNMF-UHFFFAOYSA-N	315.333	0.166	0	40	DCAB	
COc1nccnc1O[C@@H]1CCN(C(=O)c2snnc2C)C1	225807861	PFLKNTADIUFQGJ-SECBINFHSA-N	321.362	0.939	0	40	DCAB	
COCC(=O)NCCn1ncc2c(N3CCCC3)ncnc21	11665907	BVZLSQWCSJEKKD-UHFFFAOYSA-N	304.354	0.189	0	40	DCAB	
O=C(CN1CCOC1=O)N1CCC[C@@H](Oc2ncc(F)cn2)C1	575605480	QGGJVNZWDJUGJZ-LLVKDONJSA-N	324.312	0.438	0	40	DCAB	
O=C(CN1C(=O)CCC1=O)N1CC(Cn2cc(Cl)cn2)C1	1848823968	KBPVBEGDKBTNTD-UHFFFAOYSA-N	310.741	0.144	0	40	DCAB	
CN1C(=O)[C@@H]2CN(c3cc(C(F)(F)F)ncn3)C[C@H]2C1=O	1888834387	BXTPMZPMTQPJCV-RNFRBKRXSA-N	300.240	0.546	0	40	DCAB	
CC(C)n1nccc1C(=O)N1CC[C@@]2(COCC(=O)N(C)C2)C1	2037985677	RXHXJITVMITYNT-INIZCTEOSA-N	320.393	0.785	0	40	DCAB	
O=C(O)CCCCCOC(=O)CNC(=O)CCCCCO	2060999778	JVYLTBVFJPANDJ-UHFFFAOYSA-N	303.355	0.844	0	40	DCAB	
COCC(=O)NCCS(=O)(=O)N1CCc2ccccc2C1	10704893	JSPCFZHALJYDIA-UHFFFAOYSA-N	312.391	0.137	0	40	DCAB	
CN(C)c1cccc(C(=O)N2CC(CN3C(=O)CCC3=O)C2)c1	585148982	UGKXBYFRMPYMDN-UHFFFAOYSA-N	315.373	0.974	0	40	DCAB	
CC(C)n1ncc2cc(C(=O)N3CC[C@@H](C(N)=O)C3)cnc21	41129224	PBWSEBUHZYRVBP-SNVBAGLBSA-N	301.350	0.960	0	40	DCAB	
CC(C)C[C@H](CNC(=O)C1=NN(C)C(=O)CC1)N1CCOCC1	22970448	ODMZFBWCDZJIOQ-CYBMUJFWSA-N	324.425	0.458	0	40	DCAB	
CNC(=O)c1cccc(CNC(=O)CCCn2cncn2)c1	47829225	YEPYTVMMGXSFPL-UHFFFAOYSA-N	301.350	0.734	0	40	DCAB	
CO[C@@H](C)[C@@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12)C(C)C	4245678	LMFKRLGHEKVMNT-YYWXWVFPSA-N	313.394	0.327	0	40	DCAB	in-vitro
C[C@H](OC[C@@H]1CCCCO1)C(=O)NCCNc1cnccn1	58017704	GRPDUDICCSAHHE-STQMWFEESA-N	308.382	0.979	0	40	DCAB	
CC(C)COc1ccc(C(=O)NCC(=O)NCC(=O)O)cc1	2097749	QRCMZLMNVCQNMO-UHFFFAOYSA-N	308.334	0.652	0	40	DCAB	biogenic
CCOC(=O)N[C@H]1CCCN(Cn2nc3ccccn3c2=O)C1	54518284	PKCFXUACNNHBJC-LBPRGKRZSA-N	319.365	0.664	0	40	DCAB	
CC[C@@H]1CN(C(=O)c2nccnc2N)C[C@@H]1N1CCOCC1	84735958	ZTWHLODCEUEELM-NEPJUHHUSA-N	305.382	0.242	0	40	DCAB	
COc1ccc(OC)c(-n2nnnc2S[C@H](C)C(N)=O)c1	58306574	GKKGFAVDFWJUNX-SSDOTTSWSA-N	309.351	0.645	0	40	DCAB	
CN(CC(N)=O)C(=O)CCCn1cnc2ccccc2c1=O	46979956	INCZNSMCDXNOPI-UHFFFAOYSA-N	302.334	0.120	0	40	DCAB	
CCOC(=O)NC(=O)CSc1nnc(-c2ccco2)n1N	6497469	XRGRTGQGTLQWTB-UHFFFAOYSA-N	311.323	0.617	0	40	DCAB	
Cc1cc([C@H]2CCCN2Cc2cc(=O)n(C)c(=O)n2C)no1	71797381	QACBCEUBKRPYBW-CYBMUJFWSA-N	304.350	0.718	0	40	DCAB	
CC(=O)N1CCC[C@H]1[C@@H]1CCCN1CCCNS(C)(=O)=O	71880426	YYRULRZZUZDEDP-KBPBESRZSA-N	317.455	0.401	0	40	DCAB	
COc1ccc(CC(=O)N2CCN(C[C@H](C)O)CC2)cc1F	70040984	XQJCODUAMSKDLU-LBPRGKRZSA-N	310.369	0.902	0	40	DCAB	
C[C@H]1CCCC[C@@H]1NC(=O)C(=O)NCCCN1CCOCC1	170369948	ZQRQCQUEUBTEIZ-KBPBESRZSA-N	311.426	0.520	0	40	DCAB	
COc1ccc(C(=O)N2CCN(C[C@@H](C)O)CC2)c(OC)c1	69980960	JMTOZNRYMNIPHJ-GFCCVEGCSA-N	308.378	0.842	0	40	DCAB	
C[C@@H](OC(=O)CC[C@H]1NC(=O)NC1=O)C(=O)Nc1ccccc1	19001598	UUNWXPMOJTYZCF-MWLCHTKSSA-N	319.317	0.545	0	40	DCAB	
CC(C)S(=O)(=O)N1CC[C@H](NCc2cnc[nH]2)[C@@H](C)C1	72300613	FKAKSBACPDRJEI-AAEUAGOBSA-N	300.428	0.948	0	40	DCAB	
CN1[C@H](Cn2cccn2)C[C@@H]2CN(C(=O)[C@H]3CCCO3)CC[C@@H]21	306135987	PFTYMSKWFCUJHT-FXUDXRNXSA-N	318.421	0.983	0	40	DCAB	
O=C(O)[C@H]1COCCN1C(=O)c1ccc(Br)o1	88374979	YICKBCUXBUIMQQ-ZCFIWIBFSA-N	304.096	0.968	0	40	DCAB	
CN1C(=O)C2(CCN(S(C)(=O)=O)CC2)Nc2ccccc21	306124681	BWIPGUROLQXEPG-UHFFFAOYSA-N	309.391	0.869	0	40	DCAB	
CN1CCN(CCCNC(=O)[C@@H]2COc3ccccc3O2)CC1	22829644	BPGSCYMYKUKASJ-INIZCTEOSA-N	319.405	0.580	0	40	DCAB	
COCCS(=O)(=O)N1CCC(NC(=O)c2ccco2)CC1	72265425	JZXDYNVQYKNYCR-UHFFFAOYSA-N	316.379	0.450	0	40	DCAB	
CN1CCC2(CC1)OC[C@H](C(=O)O)N2C(=O)c1ccncc1	71980060	LAOOSMXXSXRSIQ-GFCCVEGCSA-N	305.334	0.429	0	40	DCAB	
COc1ccc(O[C@@H]2CCN(C(=O)c3cnccn3)C2)nn1	225436275	DWCIAQFEFPWQTJ-SNVBAGLBSA-N	301.306	0.569	0	40	DCAB	
CC(=O)NCCC(=O)NCCC(=O)NCCc1ccccc1	225419461	VWEFOONSLASGNK-UHFFFAOYSA-N	305.378	0.378	0	40	DCAB	biogenic,in-vitro
O=S(=O)(NCC[C@H]1CNCc2ccnn21)c1ccccc1	247350065	VXSOJOJTTKVLCG-ZDUSSCGKSA-N	306.391	0.896	0	40	DCAB	
Cc1ccc(=O)n(CC(=O)N2CCC[C@]3(C)NCCC[C@@H]23)n1	257246916	IWMYGRRXQLHFJS-CJNGLKHVSA-N	304.394	0.685	0	40	DCAB	
CN(C)CC[C@H]1CCCCN1S(=O)(=O)c1cn(C)cn1	257252134	JTRBPPOHEYTLTI-GFCCVEGCSA-N	300.428	0.915	0	40	DCAB	
Cc1cc(C)n2ncc(CN3CCN(C)C[C@@H](C(N)=O)C3)c2n1	257250926	JOPCMZXTSKQWCZ-CQSZACIVSA-N	316.409	0.195	0	40	DCAB	
Cc1ncoc1C(=O)N1CCOC[C@@H](Cc2cc(O)ncn2)C1	257323314	WJQDKXKAAPAVSB-NSHDSACASA-N	318.333	0.810	0	40	DCAB	
CC(C)(CNC(=O)CNS(C)(=O)=O)c1ccc(F)cc1	103104856	NBOWAMWTEPFRTB-UHFFFAOYSA-N	302.371	0.769	0	40	DCAB	
CNC(=O)CC[C@]1(OC)CCCN(C(=O)c2cnn(C)c2)C1	585276398	OEAOVTSXIZWWLS-OAHLLOKOSA-N	308.382	0.568	0	40	DCAB	
CN(C(=O)c1nccc2ccccc12)[C@@H]1CC[C@@H](C(N)=O)[C@@H]1O	585280219	CWBIXEVQNDOCJL-NFAWXSAZSA-N	313.357	0.932	0	40	DCAB	
O=C([C@@H]1C[C@H](O)CN1)N1CCO[C@H](c2ccc(Cl)cc2)C1	37822447	KYNWDASZMVEUST-IHRRRGAJSA-N	310.781	0.963	0	40	DCAB	
COC(=O)CN1C(=O)N/C(=C/c2ccc(OC)cc2OC)C1=O	5006442	NWETXSBNZCEMDX-IZZDOVSWSA-N	320.301	0.770	0	40	DCAB	
CNC(=O)NC(=O)CSc1nnnn1-c1ccc(C)cc1C	5414548	IDVGYDQJJDNFBK-UHFFFAOYSA-N	320.378	0.827	0	40	DCAB	
CS(=O)(=O)N[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	4499677	NAVDHTAUKWULJC-VIFPVBQESA-N	312.347	0.112	0	40	DCAB	
CCCN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)/C=C/c1cnn(C)c1	643550973	BLFAUDIGNNVVRQ-HQONHFRSSA-N	323.393	0.040	0	40	DCAB	
Cc1cccnc1C(=O)N1CC[C@H]2COCC(=O)N(C)[C@H]2C1	2037984668	JIYLGXXIFLLEFF-STQMWFEESA-N	303.362	0.709	0	40	DCAB	
CCc1cc(C(=O)N2CC[C@H]3COCC(=O)N(C)[C@H]3C2)on1	2037984802	OIJQIIBPVGHMHO-JQWIXIFHSA-N	307.350	0.556	0	40	DCAB	
O=C(CN1CCC(NS(=O)(=O)C2CC2)CC1)N1CCCC1	361378681	ORLVMNUMTZZOPB-UHFFFAOYSA-N	315.439	0.155	0	40	DCAB	
O=C1CCCN1C(=O)Cn1nc(-c2ccc(F)cc2)oc1=O	10423073	PAXUJSNRCMYWKZ-UHFFFAOYSA-N	305.265	0.791	0	40	DCAB	
CC[C@@H](C)[C@H](NC(=O)NCCN1CCOCC1)C(=O)OC	20440724	NHINASDRTMXAOA-NEPJUHHUSA-N	301.387	0.206	0	40	DCAB	
CC(C)NC(=O)N1CCN(c2nnnn2-c2ccccc2)CC1	40549196	PRRKTCBMUVSDHL-UHFFFAOYSA-N	315.381	0.902	0	40	DCAB	
C[C@@H]1CN(CCNC(=O)CN2CCSC2=O)C[C@@H](C)O1	41943746	HMIINONVGPPWNL-GHMZBOCLSA-N	301.412	0.381	0	40	DCAB	
COC(=O)C1=NN[C@@]2(C)C(=O)N(c3cccc(C)c3)C(=O)[C@@H]12	547540	KEOWIIDSPGGARJ-MEBBXXQBSA-N	301.302	0.375	0	40	DCAB	
CC(=O)N1CCN(C(=O)C[C@H]2OC(=O)c3ccccc32)CC1	3360388	BNAUHUMLQUDITK-CQSZACIVSA-N	302.330	0.979	0	40	DCAB	
O=C(O)c1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)c1	4551390	RTOIUVQMNQZCCM-KZTGVZKYSA-N	315.281	0.190	0	40	DCAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)OC)c(C)c1	6826082	OJEYWOWRVIUJLE-UHFFFAOYSA-N	317.363	0.472	0	40	DCAB	
Cc1c(CCC(=O)NC[C@@H](O)CO)c(=O)oc2cc(O)ccc12	8764981	RQTLWWXXFXUQSF-LLVKDONJSA-N	321.329	0.209	0	40	DCAB	biogenic
O=C(CSc1nc2[nH]ncc2c(=O)[nH]1)NC[C@@H]1CCCO1	9636034	JSUSWHCNPHNTQC-ZETCQYMHSA-N	309.351	0.034	0	40	DCAB	
CCc1ccccc1N(CC(=O)NCCOC)S(C)(=O)=O	22273192	OGZLNROFIRHREG-UHFFFAOYSA-N	314.407	0.778	0	40	DCAB	
Cc1cc(CN(C)C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)no1	25137899	BVBHDIABFNRBMK-AATRIKPKSA-N	318.333	0.052	0	40	DCAB	
Cc1cc(Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)no1	26103364	YPAUOLPPPSOZKZ-UHFFFAOYSA-N	323.374	0.978	0	40	DCAB	
Cn1c(C(=O)NCCCn2ccnc2)nc2ccccc2c1=O	31806823	MSBRYNUBTGNTIS-UHFFFAOYSA-N	311.345	0.950	0	40	DCAB	
COc1ccc(OC)c(N2C(=O)C[C@H]3CS(=O)(=O)C[C@H]32)c1	32831603	VEMOZJYXQZXSFF-JOYOIKCWSA-N	311.359	0.854	0	40	DCAB	
CC[C@@H](C)[C@H](NC(=O)c1ccccc1-n1cnnn1)C(=O)OC	36580040	DBABZFCBQCUZLJ-MFKMUULPSA-N	317.349	0.980	0	40	DCAB	
O=C(CN1CCS(=O)(=O)CC1)N1CCc2sccc2C1	45878869	NBOGCEDOJFCLNC-UHFFFAOYSA-N	314.432	0.363	0	40	DCAB	
COc1ncccc1NC(=O)NC1CCN(CC(N)=O)CC1	48264950	KFNQQLVLAMDDMK-UHFFFAOYSA-N	307.354	0.161	0	40	DCAB	
CCOCCO[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	58392969	UPRAVWSKNRGBGP-OCCSQVGLSA-N	308.378	0.641	0	40	DCAB	
O=C(NCCN1CCS(=O)(=O)CC1)c1ccc(Cl)o1	58423912	NCSAOWSJSOHNIP-UHFFFAOYSA-N	306.771	0.393	0	40	DCAB	
CN1CCO[C@@H](CNCC(=O)N(C)Cc2cccc(F)c2)C1	69702851	XGOUGNQGXCJZRR-HNNXBMFYSA-N	309.385	0.704	0	40	DCAB	
CC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)Nc1cccc(S(N)(=O)=O)c1	71284641	IDVWKUUHLDAKLU-NXEZZACHSA-N	312.347	0.629	0	40	DCAB	
Cc1cccn2c(CC(=O)N3CC[C@@](O)(CN(C)C)C3)cnc12	72145666	PAHKGBCVRNQRIM-QGZVFWFLSA-N	316.405	0.710	0	40	DCAB	
CN1C(=O)CO[C@H](C(=O)N2CCOCC2)[C@@H]1c1cccc(F)c1	72241699	LZZIJJSRWFKBKG-GJZGRUSLSA-N	322.336	0.583	0	40	DCAB	
O=C1NC(=O)[C@]2(CCN(C(=O)[C@H]3C[C@H]3c3cccc(F)c3)C2)N1	72290679	UVEFQZMCBGUGAU-MQIPJXDCSA-N	317.320	0.740	0	40	DCAB	
CCC[C@@H]1[C@H](C)CCCN1C(=O)Cn1ccc(=O)n(C)c1=O	78933812	DEJSUEMXYSTDSN-CHWSQXEVSA-N	307.394	0.974	0	40	DCAB	
CCOC(=O)[C@@H](NC(=O)COCCOC)c1cccc(O)c1	84791202	XDHDJHXOTICHAF-AWEZNQCLSA-N	311.334	0.776	0	40	DCAB	
C[C@@H]1CN(C)CCN1C(=O)CCn1ncc(=O)c2ccccc21	89938001	FOTRSORWGFBTSA-CYBMUJFWSA-N	314.389	0.949	0	40	DCAB	
Cn1cc(C(=O)Nc2ccc(CN3CCOCC3)cn2)cn1	95443711	LCTINPQYHFCHMU-UHFFFAOYSA-N	301.350	0.900	0	40	DCAB	
O=C(CCCN1C(=O)c2ccncc2C1=O)Nc1nc[nH]n1	95475445	MXXWJJVHTBQZFW-UHFFFAOYSA-N	300.278	0.215	0	40	DCAB	
O=C(c1cccnc1)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1	96054438	SBVKTFRWDUODPY-KGLIPLIRSA-N	311.345	0.601	0	40	DCAB	
CCS(=O)(=O)N1CCC2(CC1)NC(=O)C[C@H]2c1cccnc1	96061480	XNOPOQWTYVITDA-ZDUSSCGKSA-N	323.418	0.869	0	40	DCAB	
COCCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1cscn1	96064672	KZXPOADNNNRGNB-VXGBXAGGSA-N	309.391	0.995	0	40	DCAB	
CS(=O)(=O)NCc1noc2c1CN(C(=O)C1CCC1)CC2	96084829	RGLAFVGPGABMHG-UHFFFAOYSA-N	313.379	0.409	0	40	DCAB	
COc1ccc(NC(C)=C2C(=O)NC(=O)NC2=O)c(OC)c1	101067765	MHUHMAZBQJOBAH-UHFFFAOYSA-N	305.290	0.756	0	40	DCAB	
CCCn1[nH]cc/c1=N\C(=O)COC(=O)c1ccc(OC)nc1	103999847	YRYROUPCRZVCHF-LDADJPATSA-N	318.333	0.914	0	40	DCAB	
CCS(=O)(=O)N1CC[C@H]2[C@H]1CC(=O)N2Cc1cccc(C)n1	107198778	FBLTWAOVUGBGCK-UONOGXRCSA-N	323.418	0.915	0	40	DCAB	
O=C(Cc1ccccn1)N1CCN(C[C@@H](O)C(F)(F)F)CC1	162091419	ZUFYWIDEOYETKL-GFCCVEGCSA-N	317.311	0.692	0	40	DCAB	
C[C@]1(O)CC2(CCNCC2)OC[C@@H]1n1cnc2c(N)ncnc21	257293267	QOUDICLYPBEZMA-HZMBPMFUSA-N	318.381	0.243	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCC[C@@H](c3ccncn3)C2)c1	257336468	YOOULXINFUQISJ-LLVKDONJSA-N	307.379	0.778	0	40	DCAB	
O=C(NC[C@@]1(O)CCCN(c2ncccn2)C1)c1cncs1	257344835	ZYVBSCGSKUPDBL-AWEZNQCLSA-N	319.390	0.694	0	40	DCAB	
Cc1cc(CS(=O)(=O)N[C@@H]2Cc3ccccc3NC2=O)no1	528540041	BUJZCHSNZYNITL-CYBMUJFWSA-N	321.358	0.966	0	40	DCAB	
Cn1ncn(CC(=O)c2ccc3c(c2)C(C)(C)C(=O)N3)c1=O	542829166	PVAQEFLHVSPJPU-UHFFFAOYSA-N	300.318	0.694	0	40	DCAB	
Cc1ccc(CCCC(=O)N(C)[C@@H]2COC[C@@H](O)[C@H]2O)cc1	643551285	WPYGICRUQANNNB-INMHGKMJSA-N	307.390	0.897	0	40	DCAB	
CC(C)N1C[C@]2(CCN(Cc3cncnc3)C2)COCC1=O	2037981224	ZYFCUSAFWHXWNQ-MRXNPFEDSA-N	304.394	0.936	0	40	DCAB	
CN(C)CCNc1nc(-c2noc(NCCN(C)C)n2)no1	27760	BKRHWYUQCUCVTN-UHFFFAOYSA-N	310.362	0.067	0	40	DCAB	
NC(=O)[C@@H]1CCCCN1C(=O)COC(=O)c1cc(Cl)c[nH]1	25199821	IYGRRIVUMSSCRV-JTQLQIEISA-N	313.741	0.691	0	40	DCAB	
O=C(NCC1CCN(C(=O)[C@@H]2CCCO2)CC1)[C@H]1CCCO1	1456991	XYSSQLSRICWXBQ-KGLIPLIRSA-N	310.394	0.699	0	40	DCAB	
CCOC(=O)[C@H]1CCCN(CCN2C(=O)NC(C)(C)C2=O)C1	26898126	LZGWVFHDPJDBQA-NSHDSACASA-N	311.382	0.592	0	40	DCAB	
CCn1cnnc1CNC(=O)Nc1ccc(-n2cncn2)nc1	48131751	IWZOWHUTMJNQHW-UHFFFAOYSA-N	313.325	0.595	0	40	DCAB	
NC(=O)N1CCC[C@H](C(=O)NCCc2ccc3c(c2)OCO3)C1	44872667	WGZOMKBQFCFJFH-LBPRGKRZSA-N	319.361	0.865	0	40	DCAB	
C[C@H](NC(N)=O)C(=O)NCCc1ccc(-n2cccn2)cc1	10222256	OPGKMZPNWCDYCE-NSHDSACASA-N	301.350	0.588	0	40	DCAB	
Cc1cc(C(=O)O)c(O)c(S(=O)(=O)Nc2cnn(C)c2)c1	58244451	LZYCDWSJYKLWIE-UHFFFAOYSA-N	311.319	0.933	0	40	DCAB	
COC(=O)C1=C2C(=O)NCCN2C(=O)N[C@H]1c1ccccc1F	58420677	KOLASRDFCWZHJC-NSHDSACASA-N	319.292	0.449	0	40	DCAB	
C[C@H]1CN(C(=O)C2=NN(c3ccccc3)[C@H](C(N)=O)C2)CCO1	29442349	XPVSIAJASCGKQU-FZMZJTMJSA-N	316.361	0.354	0	40	DCAB	
CCCCS(=O)(=O)N[C@H](C)C(=O)N1CCC(OC)CC1	46042478	GDOGYBBVCQILJL-LLVKDONJSA-N	306.428	0.732	0	40	DCAB	
CN(C)C(=O)Cc1nc(CN[C@H]2CCc3ncnn3C2)cs1	72267457	GXSOZQMEBAQAJB-JTQLQIEISA-N	320.422	0.470	0	40	DCAB	
CC[C@@]1(C)NC(=O)N(CC(=O)Nc2ccc(OC)nc2)C1=O	66061365	ZLWYSFHHKFXZRV-CQSZACIVSA-N	306.322	0.749	0	40	DCAB	
O=C(Cn1cc(Br)cn1)N[C@H]1CCc2nccn2C1	97197706	BVRNUDDXOGMHRD-JTQLQIEISA-N	324.182	0.973	0	40	DCAB	
CC(C)NC(=O)[C@H](C)N1CCN(C(=O)CN2CCCC2)CC1	69417362	QNLLHIIKUFWORC-AWEZNQCLSA-N	310.442	0.140	0	40	DCAB	
O=C1[C@H]2[C@H]3C=C[C@@](C4OCCO4)(O3)[C@@H]2C(=O)N1c1ccncc1	409290850	VGUDKVSSAXMYOW-KZTGVZKYSA-N	314.297	0.268	0	40	DCAB	
CCNCC1CCN(S(=O)(=O)N2C[C@H](C)OC[C@@H]2C)CC1	88961012	KCJBAYNIOPKLPJ-STQMWFEESA-N	319.471	0.662	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(N)COC	218149284	OIQCYFAQKFLRSR-MJBXVCDLSA-N	313.375	0.660	0	40	DCAB	
CC[C@@H]1CN(c2ncnc3c2cnn3C)CCN1CCOC	69738100	YIJFCXSJLFJXGM-GFCCVEGCSA-N	304.398	0.910	0	40	DCAB	
Cc1cccc(NC(=O)CCNC(=O)CNCC(F)(F)F)n1	79044638	XIHHQVZCTJJTAA-UHFFFAOYSA-N	318.299	0.987	0	40	DCAB	
O=C(COc1ccccc1)N1CC[C@@H](NS(=O)(=O)C2CC2)C1	225755691	ZQZVWZYESYKPGA-GFCCVEGCSA-N	324.402	0.748	0	40	DCAB	
Cc1nccn1-c1ccc(=O)n(CCNC(=O)c2ccncc2)n1	75163034	JONVONNGPUNLDG-UHFFFAOYSA-N	324.344	0.562	0	40	DCAB	
O=C(Cn1ccccc1=O)Nc1ccc(N2CCOCC2)cn1	40051069	MPFVJFKFBJCMOB-UHFFFAOYSA-N	314.345	0.719	0	40	DCAB	
COC[C@@H](C)NC(=O)c1ccccc1N(C)S(C)(=O)=O	198483052	UCRGLXMDFSIZOL-SNVBAGLBSA-N	300.380	0.847	0	40	DCAB	
O=C1CO[C@@H]2CN(c3ncccn3)C[C@H]2N1Cc1ccncc1	96090734	GDHBAWPPHYHZAA-ZIAGYGMSSA-N	311.345	0.488	0	40	DCAB	
O=S(=O)(C1CC1)N1CCO[C@@H]2CN(C3CCC3)C[C@@H]2C1	96205888	YSDHHFRFLUIRGF-BXUZGUMPSA-N	300.424	0.664	0	40	DCAB	
CC(=O)N1CCN(C(=O)NC(C)C)C[C@@]2(CC(=O)N(C)C2)C1	96143446	WVPLSMAJXONFPK-OAHLLOKOSA-N	310.398	0.117	0	40	DCAB	
CCCCn1cc(CN2C[C@@H](O)[C@H](NC(=O)COC)C2)c(C)n1	257240592	HUFZNMAKMJBGNG-HUUCEWRRSA-N	324.425	0.299	0	40	DCAB	
CC(=O)N1CCO[C@](C)(C(=O)N(C)CCc2ccccn2)C1	257276469	NTVWTLNCMGEKOD-INIZCTEOSA-N	305.378	0.720	0	40	DCAB	
CCCCC(=O)N1Cc2ccnn2[C@@H](C(=O)NCCOC)C1	575405319	SCKVEGAGMYRKNI-CYBMUJFWSA-N	308.382	0.719	0	40	DCAB	
CNC(=O)C[C@H]1CN(C(=O)c2ccc(N(C)C)nc2)C[C@@H]1OC	585278191	MWPULALPXYZXSY-STQMWFEESA-N	320.393	0.371	0	40	DCAB	
O=C(NC1CCOCC1)N1CCN(c2cccnc2)C(=O)C1	1775995272	KXDPGLJJODSYSM-UHFFFAOYSA-N	304.350	0.619	0	40	DCAB	
O=C(NCCn1cnnc1C1CC1)c1nc2ccccc2c(=O)[nH]1	75110092	BDIIIBGLMFXXNG-UHFFFAOYSA-N	324.344	0.822	0	40	DCAB	
Cc1n[nH]c([C@@H]2CN(CC(=O)Nc3cc(C)on3)CCO2)n1	76048886	BRDBVMNAYVKSDM-JTQLQIEISA-N	306.326	0.422	0	40	DCAB	
CCn1nc(C(=O)N2C[C@H](C)[C@@H](N3CCOCC3)C2)ccc1=O	76053296	PSLBLSKJYFUXOK-JSGCOSHPSA-N	320.393	0.056	0	40	DCAB	
COC(=O)[C@@H]1CN2C[C@H](O)C[C@@H]2CN1C(=O)OC(C)(C)C	205584950	ODHUTZNBKWYYAJ-MXWKQRLJSA-N	300.355	0.214	0	40	DCAB	
CS(=O)(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCCCC1	12602462	MHPZYWOCQOYISA-SOUVJXGZSA-N	315.483	0.732	0	40	DCAB	biogenic,in-vitro
Cn1ncc2c(N3CCO[C@H](C(=O)N4CCCC4)C3)ncnc21	1889119453	LZOPEOFJCSCGLR-LBPRGKRZSA-N	316.365	0.191	0	40	DCAB	
O=C(NC1CCC1)[C@H]1C[C@@H]2CCN(C(=O)c3cc[nH]n3)C[C@@H]2O1	1565550292	XTSGYIBREYYXGO-GDLCADMTSA-N	318.377	0.698	0	40	DCAB	
Cc1nnc(SCC(=O)NCCc2ccccc2)n(N)c1=O	4337970	LFORBZYKAJCHAU-UHFFFAOYSA-N	319.390	0.112	0	40	DCAB	
NC(=O)[C@H]1CCN(c2cc(C(F)(F)F)nc3ncnn23)C1	52394079	VROLNQCJDAIPFU-LURJTMIESA-N	300.244	0.455	0	40	DCAB	
COC(=O)C12C3[C@@H]4[C@@H]1C1[C@@H]2[C@@H]3C4(Br)C12OCCO2	103073547	AGFXBZCHSCIOAO-VNSYDAJYSA-N	313.147	0.788	0	40	DCAB	
CC(=O)N/C(=C/c1ccc2c(c1)OCO2)C(=O)N1CCOCC1	5008168	BWKZQQIBVRHDAV-MDWZMJQESA-N	318.329	0.751	0	40	DCAB	
CN(C)C(=O)c1ccc(NC(=O)c2ccc(=O)n(C)n2)cc1	8071760	BTZZXYGISUJOKY-UHFFFAOYSA-N	300.318	0.734	0	40	DCAB	
COc1ccccc1C(=O)N[C@H](CCS(C)(=O)=O)C(=O)O	8939840	DDTVYRVUEMUBRK-SNVBAGLBSA-N	315.347	0.313	0	40	DCAB	in-vitro
NC(=O)CSc1nc(=O)n(C[C@H]2CCCO2)c2c1CCCC2	10255440	LYSYLAYUTYYLAJ-SNVBAGLBSA-N	323.418	0.879	0	40	DCAB	
COCC(=O)N[C@@H]1CCCc2nc(N3CCOCC3)ncc21	12327003	DRXMJBCNOCNTTD-GFCCVEGCSA-N	306.366	0.453	0	40	DCAB	
O=c1n(CN2CCN(c3ccccn3)CC2)nc2ccccn12	12869933	QOJGFRXOKKALON-UHFFFAOYSA-N	310.361	0.671	0	40	DCAB	
CCOC(=O)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1	16092333	LHLPMRSMWPDEBG-UHFFFAOYSA-N	317.367	0.754	0	40	DCAB	
O=C(NCCCN1CCOCC1)c1nc2ccccc2c(=O)[nH]1	20719756	RMXCHPDTBUIITN-UHFFFAOYSA-N	316.361	0.375	0	40	DCAB	
CN(C)c1nc(N)nc(Cn2cccc(C(F)(F)F)c2=O)n1	23107711	ZXNSICHTHPSOSQ-UHFFFAOYSA-N	314.271	0.749	0	40	DCAB	
C[C@@H](Cn1cccn1)NC(=O)Cc1n[nH]c(=O)c2ccccc12	24807669	WYMNTERJDALNFK-NSHDSACASA-N	311.345	0.867	0	40	DCAB	
CCOCCCNC(=O)[C@@H](C)Oc1ccc(-n2cnnn2)cc1	28575913	YWBJOVPEKKGAGQ-GFCCVEGCSA-N	319.365	0.972	0	40	DCAB	
CS(=O)(=O)NCCCNC(=O)c1cc(=O)c2ccccc2o1	31217053	DDZQDZSFGZKLPG-UHFFFAOYSA-N	324.358	0.462	0	40	DCAB	
O=C(CCn1c(=O)oc2ccccc21)N[C@H]1CCS(=O)(=O)C1	40468054	DNCSLSUEJZLIAD-JTQLQIEISA-N	324.358	0.288	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3C2)CC1	40480876	XRRXWOXTBBNZPZ-ZDUSSCGKSA-N	324.402	0.342	0	40	DCAB	
Cn1cnc(S(=O)(=O)NCCCn2cncn2)c1Cl	40527701	NREXETNKMFAXHJ-UHFFFAOYSA-N	304.763	0.034	0	40	DCAB	
C[C@H](C(=O)NCCc1ccc(-n2cccn2)cc1)S(C)(=O)=O	44936757	UBAXDQCYOCBOFI-GFCCVEGCSA-N	321.402	0.964	0	40	DCAB	
CC[C@@H]1CCCCN1C(=O)CS(=O)(=O)c1nncn1C	47623026	FQGWPQVXNLFIRL-SNVBAGLBSA-N	300.384	0.380	0	40	DCAB	
Cn1cnnc1[C@@H]1CCCN(C(=O)CN2CCCCCC2=O)C1	48285690	AZLZBHUWUNRERG-CYBMUJFWSA-N	319.409	0.924	0	40	DCAB	
COc1ccc(N2C[C@H](C(=O)NC(C)(C)C(N)=O)CC2=O)cc1	57051000	JISWSDLLBZFCKM-SNVBAGLBSA-N	319.361	0.428	0	40	DCAB	
COc1c(CNCCC(=O)N2C[C@@H](C)O[C@H](C)C2)c(C)nn1C	58404232	VLUCZIBADXHFDB-VXGBXAGGSA-N	324.425	0.853	0	40	DCAB	
COCCN(Cc1nc2c(cnn2C)c(=O)[nH]1)[C@H](C)COC	65415698	QAJNZJXALRKCES-SNVBAGLBSA-N	309.370	0.140	0	40	DCAB	
Cc1cc(C(=O)NCC(=O)N2C[C@H](C(N)=O)CC[C@@H]2C)c(C)o1	68096376	ATRCZLZFHITEHB-JOYOIKCWSA-N	321.377	0.739	0	40	DCAB	
CCN1CCN(C2CCN(CC(=O)N3CCCC3)CC2)C1=O	69493247	JDZXKPNWUBUFCL-UHFFFAOYSA-N	308.426	0.831	0	40	DCAB	
Cc1ccc(OCC(=O)N2CCN(C(=O)C3CC3)CC2)cn1	69772985	XJUQQOCIHYKDNX-UHFFFAOYSA-N	303.362	0.850	0	40	DCAB	
COCCNC(=O)CCc1nnc2ccc(OC(C)C)nn12	72403021	XFBWNBNUTFDFNS-UHFFFAOYSA-N	307.354	0.607	0	40	DCAB	
Cc1cccc(C)c1-n1nnnc1CNC[C@H]1CN(C)CCO1	75133284	QFSGVSLKNNDUCT-AWEZNQCLSA-N	316.409	0.699	0	40	DCAB	
Cn1ccnc1N1CCN(c2cnn(C)c(=O)c2Cl)CC1	78293504	VXPUEPBDYAPISZ-UHFFFAOYSA-N	308.773	0.494	0	40	DCAB	
C[C@H](CNC(=O)Cc1ccccc1O)CN1CCN(C)CC1	81765038	QDIPFULOCUHLBX-CQSZACIVSA-N	305.422	0.934	0	40	DCAB	
CCc1n[nH]c([C@@H]2CN(C(=O)COCC(F)(F)F)CCO2)n1	83829904	QXLGRMSQSPGFQW-QMMMGPOBSA-N	322.287	0.846	0	40	DCAB	
C[C@H](CN(C)C(=O)c1sccc1S(C)(=O)=O)C(=O)O	89895822	BSFYUENXOQCSLE-SSDOTTSWSA-N	305.377	0.944	0	40	DCAB	
C[C@@H](NC(=O)NCCN1CCCCCC1=O)c1nncn1C	89913974	GKWQHCDCODZWLY-LLVKDONJSA-N	308.386	0.578	0	40	DCAB	
COC[C@@H](C)NC(=O)Cn1c(=O)ncn1-c1cc(C)ccc1C	92276880	DYQHYZLSSLTPIQ-CYBMUJFWSA-N	318.377	0.802	0	40	DCAB	
Cc1cc(=O)c(OCC(=O)NCc2c(C)nn(C)c2C)c[nH]1	95479828	IDRWTPJXAAGDRM-UHFFFAOYSA-N	304.350	0.729	0	40	DCAB	
Fc1cnc(N2CCn3c(Cn4cncn4)cnc3C2)nc1	96201140	GHAYAAZFINUZJZ-UHFFFAOYSA-N	300.301	0.472	0	40	DCAB	
CCS(=O)(=O)N1C[C@@H]2C[C@@H](Cc3nc(C)no3)O[C@@H]2C1	96220318	HVWYLXZUJPXZJH-GARJFASQSA-N	301.368	0.360	0	40	DCAB	
COc1ccc(CN2C(=O)N[C@@H](CC(=O)NC3CC3)C2=O)cc1	96231996	OSSUGKAATBHQQG-ZDUSSCGKSA-N	317.345	0.784	0	40	DCAB	
COCCn1nc(C)c(CNc2ccc3nnnn3n2)c1C	97160088	XJEHHCRNGYPBLD-UHFFFAOYSA-N	302.342	0.591	0	40	DCAB	
O=c1c(F)cn([C@@H]2CCCO2)c(=O)n1C[C@@H](O)C(F)(F)F	97377991	MIJYTXGISLTZLP-SFYZADRCSA-N	312.219	0.381	0	40	DCAB	
O=C(O)[C@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)NCc1ccc2c(c1)OCO2	100616373	NHKZEKPKHWHYRD-IMIFBBOLSA-N	317.297	0.686	0	40	DCAB	
CCOC(=O)C1=NO[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12	100639130	ABFHOVXTVRLVQZ-PWSUYJOCSA-N	302.286	0.802	0	40	DCAB	
C[C@@H](C(=O)N1C[C@H](C)C[C@@H](C)C1)S(=O)(=O)c1nncn1C	106083784	KRDAWJXQCFOKID-MXWKQRLJSA-N	314.411	0.482	0	40	DCAB	
CC(C)c1nc2c(n1C)CCN([C@H]1CS(=O)(=O)C[C@H]1O)C2	106869495	YQCBHCDFIQSWJP-QWHCGFSZSA-N	313.423	0.060	0	40	DCAB	
CC(C)[C@@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)N(C)C)C1	225215002	NRUIFQKIRJKDDT-VXGBXAGGSA-N	305.444	0.666	0	40	DCAB	
CCOc1cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)ncn1	225530996	ZMOWHNRKLYYQSA-UHFFFAOYSA-N	322.346	0.775	0	40	DCAB	
CS(=O)(=O)NC[C@H]1CN(CC2CCCC2)Cc2cncn21	247513244	IZAWKFRUHFSDEF-AWEZNQCLSA-N	312.439	0.979	0	40	DCAB	
Cc1nc(C(=O)NC[C@]2(O)CCCN(c3ncccn3)C2)co1	257220054	DJHTUHJQAAFOBH-OAHLLOKOSA-N	317.349	0.534	0	40	DCAB	
CN(C)C[C@]1(O)CCN(S(=O)(=O)c2ccccc2F)C1	257229891	FZWQEKDEBYUUBP-CYBMUJFWSA-N	302.371	0.513	0	40	DCAB	
CNC(=O)[C@@]1(c2cnccn2)CCCN1C(=O)c1cscn1	257282718	OUYNXTYWFZKSIZ-AWEZNQCLSA-N	317.374	0.811	0	40	DCAB	
COc1ccc(S(N)(=O)=O)cc1C(=O)N[C@H](C)c1ncc[nH]1	557049868	UJGHUOAHVQTKRT-MRVPVSSYSA-N	324.362	0.557	0	40	DCAB	
O=C(NC1CC1)[C@H](O)C1CCN(c2ncnc3[nH]ccc23)CC1	562943138	XTIQQAWVPPQYKV-CYBMUJFWSA-N	315.377	0.814	0	40	DCAB	
Cc1noc(CC(=O)N2C[C@H]3[C@H](C2)n2cccc2C(=O)N3C)n1	585109894	IHUAPHKQFVJVKV-RYUDHWBXSA-N	315.333	0.260	0	40	DCAB	
O=C(NCC1CCN(c2ncc(F)cn2)CC1)[C@@H]1CCOC1	618255499	RFMZBSBTRJPMME-GFCCVEGCSA-N	308.357	0.985	0	40	DCAB	
C[C@H](C(N)=O)N1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1[C@H]2[C@@H]3CC[C@@H](C3)[C@H]21	1032811307	XDYXPEMOCKSHSE-YFNMPKMDSA-N	303.406	0.437	0	40	DCAB	
C[C@@H]1CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@@H](C)O1	47439505	RINKELBNALVDDC-VXGBXAGGSA-N	301.350	0.841	0	40	DCAB	
CCC[C@@H]1CN(CC(=O)NC2CC2)CCN1CC(=O)NC1CC1	79058951	UXTWKYYAZYMXID-OAHLLOKOSA-N	322.453	0.330	0	40	DCAB	
CC1(c2ccc(Cl)cc2)C2C(=O)NC(=O)C1C(=O)NC2=O	1624711	ASNBHZVKTBAQKW-UHFFFAOYSA-N	306.705	0.143	0	40	DCAB	
CNS(=O)(=O)c1cccc(C(=O)OCc2nnc(C)o2)c1	8186087	GOYXWZSKFNVSRI-UHFFFAOYSA-N	311.319	0.643	0	40	DCAB	
C[C@H]1C[C@@H](C)CN(C(=O)COC(=O)c2cc(=O)[nH]c(O)n2)C1	12658272	RVGBQAQXYZIECJ-DTORHVGOSA-N	309.322	0.137	0	40	DCAB	
Cc1cc(NC(=O)[C@H](C)N2CCN(c3ncccn3)CC2)on1	57935184	CLABKZZKNMVDOB-LBPRGKRZSA-N	316.365	0.922	0	40	DCAB	
C[C@@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)N(C)Cc1ccccc1	12774808	MFQTWQUICLCFHM-GXTWGEPZSA-N	310.419	0.810	0	40	DCAB	
CS(=O)(=O)c1ccc(Nc2cn[nH]c2)c(S(C)(=O)=O)c1	58280535	NQYUOCOUHGCVDW-UHFFFAOYSA-N	315.376	0.960	0	40	DCAB	
CC(=O)N[C@@H](C(=O)NCCC(=O)Nc1ccccn1)C(C)C	44936522	GDUYZVXHUWDQCA-CQSZACIVSA-N	306.366	0.687	0	40	DCAB	
CN(C)c1ccc(NS(=O)(=O)[C@@H]2CCS(=O)(=O)C2)cc1	11990885	JLEJJYCPUCXXIP-GFCCVEGCSA-N	318.420	0.681	0	40	DCAB	
C[C@H](O)CN(C)C(=O)NCc1ccccc1N1CCN(C)CC1	95459705	DLVBAJKFCWPMAM-AWEZNQCLSA-N	320.437	0.961	0	40	DCAB	
CN(CC(=O)NC1CC1)Cc1nc2cc(F)ccc2n(C)c1=O	65458797	CENAVSURUMGYLA-UHFFFAOYSA-N	318.352	0.783	0	40	DCAB	
CCOC(=O)N[C@@H]1CCCN(C(=O)[C@H]2C[C@@H]2c2nc[nH]n2)C1	95465173	XYYAPJPLRSYHHF-VWYCJHECSA-N	307.354	0.645	0	40	DCAB	
O=C(NCCc1cccnc1)NC[C@@H]1CN2CCC[C@@H]2CO1	71856604	LLAUBHNATRJRIJ-HUUCEWRRSA-N	304.394	0.787	0	40	DCAB	
CCOc1ccc(C[C@H](CNC(=O)c2c[nH]nn2)C(N)=O)cc1	71841588	CNTWROUEERQUBD-LLVKDONJSA-N	317.349	0.277	0	40	DCAB	
Cc1n[nH]c(C(=O)N2CCNC(=O)CC2)c1Br	71839475	JZXMOICYARRKHD-UHFFFAOYSA-N	301.144	0.443	0	40	DCAB	
O=C(NCCN1CCOCC1)c1c(O)[nH]c2ccccc2c1=O	19228995	HULLBLSNLVDTEY-UHFFFAOYSA-N	317.345	0.296	0	40	DCAB	
CNCC1CCN(C(=O)c2ccc3c(c2)C(=O)N(C)C3=O)CC1	97019639	ATNOYSZTKDXZAE-UHFFFAOYSA-N	315.373	0.984	0	40	DCAB	
CC1(C)Cc2cccc(OCCNC(=O)[C@H]3CNC(=O)N3)c2O1	89919709	JKDYCAZQYABOIY-LLVKDONJSA-N	319.361	0.577	0	40	DCAB	
CC(=O)N1CCN([C@H]2CN(CCc3cnn(C)c3)C[C@@H]2C)CC1	89937282	UHYQICMSXAGYFT-YOEHRIQHSA-N	319.453	0.447	0	40	DCAB	
O=C(O)/C=C\C(=O)Nc1ccccc1NC(=O)/C=C\C(=O)O	31719618	BUZUJIODQZZMDT-SFECMWDFSA-N	304.258	0.845	0	40	DCAB	
COc1cc(CN2CCN(c3nnnn3C)CC2)cc(OC)c1	530630994	CZTSMNYRAJEQRK-UHFFFAOYSA-N	318.381	0.550	0	40	DCAB	
CCOC(=O)c1cc(C)nn(CC(=O)NC[C@H]2CCCO2)c1=O	225962323	YXQVNFGNHWZITE-LLVKDONJSA-N	323.349	0.024	0	40	DCAB	
COCCNC(=O)C[C@]12COC[C@H]1CN(Cc1ccncc1)C2	96206216	LPMXJFFVHZCQAE-WBVHZDCISA-N	319.405	0.683	0	40	DCAB	
Cc1cc(CN2C[C@@H]3COC[C@]3(CNC(=O)C3CC3)C2)no1	96208883	YINXBQVYWTWWHI-CJNGLKHVSA-N	305.378	0.958	0	40	DCAB	
CNC(=O)[C@H]1CCN(S(=O)(=O)c2ccc3c(c2)CCCO3)C1	332051400	ZQNVAYTZDWFQDT-LBPRGKRZSA-N	324.402	0.768	0	40	DCAB	
COCCNC(=O)C[C@]12COC[C@H]1CN(c1ncc(F)cn1)C2	96207454	GHNLKXYXXHPCBX-ABAIWWIYSA-N	324.356	0.221	0	40	DCAB	
COC(=O)[C@]1(C)N[C@H](c2cccs2)[C@@H]2C(=O)N(C)C(=O)[C@H]21	245230091	LMECHQKVWXHYSA-QOBXEIRBSA-N	308.359	0.555	0	40	DCAB	
CN1C(=O)COc2ccc(C(=O)NCCc3nc[nH]n3)cc21	529433857	ZIAFSDOTGZAEKK-UHFFFAOYSA-N	301.306	0.132	0	40	DCAB	
CN[C@H]1CC2(CCN(C(=O)c3ccncn3)CC2)OC[C@]1(C)O	257305567	SQOJHHFIWNLDSP-ZFWWWQNUSA-N	320.393	0.211	0	40	DCAB	
CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(CO)C(=O)O	252516333	SCFNXIJUTVXRIW-FOGDFJRCSA-N	304.751	0.914	0	40	DCAB	
CN1CCN(NC(=O)c2ccc(OC[C@@H]3CCCO3)nc2)CC1	253472567	NPXYQBLCABNWDO-AWEZNQCLSA-N	320.393	0.532	0	40	DCAB	
Cc1ccccc1C[C@]1(CO)CN(C(=O)CN(C)C)CCO1	585276047	LMPRFKPQZXQTDS-QGZVFWFLSA-N	306.406	0.689	0	40	DCAB	
C[C@@H]1CN(C[C@H](O)Cn2nnnc2-c2ccccn2)C[C@@H](C)O1	66738336	TUPMEEGWQYWOAO-UPJWGTAASA-N	318.381	0.205	0	40	DCAB	
Cc1nc(C)n(C[C@H]2CCCN2CC(=O)N2CCOCC2)n1	69493126	LTROXEUWPVJFFU-CQSZACIVSA-N	307.398	0.218	0	40	DCAB	
CCc1nc(C(N)=O)c2[nH]c(=O)n(-c3cccc(OC)c3)c2n1	5271183	MFKHIUYUTAWEET-UHFFFAOYSA-N	313.317	0.779	0	40	DCAB	
CC1(C)O[C@H]2O[C@@H](CO)[C@H](N3C(=O)c4ccccc4C3=O)[C@H]2O1	5119198	JGBVCIZIHVLUHU-UUIJZJDISA-N	319.313	0.520	0	40	DCAB	
NS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)F)cc1	5260235	MVDSCLUQXVZULX-UHFFFAOYSA-N	304.271	0.596	0	40	DCAB	
CCn1nc(CC(=O)N(C)CCN(C)C)c2ccccc2c1=O	19523689	KXZXBDDXNXYRCJ-UHFFFAOYSA-N	316.405	0.979	0	40	DCAB	
C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CCC(N)=O)C1=O	24099860	AATUHJRCOWGPID-HNNXBMFYSA-N	319.317	0.144	0	40	DCAB	
NS(=O)(=O)c1ccc(CCNC(=O)C2CCOCC2)cc1	24636123	OPUFFXVPXYYFJD-UHFFFAOYSA-N	312.391	0.419	0	40	DCAB	
Cc1ncncc1C(=O)N1CC[C@]2(COCC(=O)N(C)C2)C1	2037984611	HBEFBIDJOJKVOP-OAHLLOKOSA-N	304.350	0.106	0	40	DCAB	
CC1(F)CN(S(=O)(=O)c2ccc(OCC(=O)O)cc2)C1	906965724	UKRLCZPOCMOOKN-UHFFFAOYSA-N	303.311	0.883	0	40	DCAB	
COCCN1CCO[C@H]2CCN(C(=O)CCc3ccc[nH]3)C[C@@H]21	1565552004	YTVZKARYLBQOAJ-HOTGVXAUSA-N	321.421	0.895	0	40	DCAB	
COc1cnc(C(=O)N2CC[C@@H]3CN(C)CCO[C@@H]3C2)nc1	1565549367	QFPYATATRZPGAH-DGCLKSJQSA-N	306.366	0.278	0	40	DCAB	
O=C(Cn1cc(Br)ccc1=O)NC[C@H]1CCCO1	40457391	PMMUPPCXMLZSHQ-SNVBAGLBSA-N	315.167	0.906	0	40	DCAB	
COCCN1CCC[C@@H]1CNC(=O)N1CC[C@H](N2CC=CC2)C1	101387986	COWAKUPMGRTIFD-CVEARBPZSA-N	322.453	0.753	0	40	DCAB	
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCCS(C)(=O)=O	53298318	YVVOOKDVLPEVTE-JTQLQIEISA-N	320.411	0.547	0	40	DCAB	
Cc1nc(C)n([C@H]2CCCN(C(=O)CCn3ccnn3)C2)n1	78806083	CVFNCZYDFDLGQB-ZDUSSCGKSA-N	303.370	0.740	0	40	DCAB	
Cc1ccc(-n2ncc3c(=O)n(CC(=O)N(C)C)cnc32)cc1	1330721	ASWUDZYQBXMXBV-UHFFFAOYSA-N	311.345	0.979	0	40	DCAB	
Cn1c(=O)c2c(nc(OC[C@H]3C[C@H]4CC[C@@H]3C4)n2C)n(C)c1=O	4878335	MKLGXDBMDGNXER-HBNTYKKESA-N	318.377	0.786	0	40	DCAB	
O=C(O)/C=C/C(=O)Nc1cccc(NC(=O)/C=C/C(=O)O)n1	8617720	LZQLSHORWWMPCB-YDFGWWAZSA-N	305.246	0.240	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1-n1cnnn1	1423352	AGIIEEBXXUYXFU-UHFFFAOYSA-N	323.378	0.846	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1cc(Br)c[nH]1	35179963	QJCBXEKPKIYARK-ZETCQYMHSA-N	307.169	0.694	0	40	DCAB	
COc1cccc(N2CCN([C@H](C)C(=O)NC(N)=O)CC2)c1	57358883	BYCKQWMIKNKSOH-LLVKDONJSA-N	306.366	0.401	0	40	DCAB	
O=C(NC[C@H]([C@H]1CCOC1)N1CCOCC1)Nc1ccncc1	44967837	FXJYSNDRWBJSAY-DZGCQCFKSA-N	320.393	0.940	0	40	DCAB	
COC[C@@H](C)N(C)S(=O)(=O)c1cccc(-n2cnnn2)c1	58326125	JLVZVIHRNWXQBT-SNVBAGLBSA-N	311.367	0.318	0	40	DCAB	
Cc1cnn(CC(=O)N2CCC(N(C)S(C)(=O)=O)CC2)c1	58877074	KTZSTEHOVVFMND-UHFFFAOYSA-N	314.411	0.074	0	40	DCAB	
CC[C@@H](NC[C@@H](O)COc1ccc(NC(C)=O)cc1)C(=O)O	28295633	KLGWLYVTYXVGRT-TZMCWYRMSA-N	310.350	0.838	0	40	DCAB	
O=C1NC(=O)C2(CCN(S(=O)(=O)c3cccs3)CC2)N1	48433973	ZXQLYTVEJIZHLN-UHFFFAOYSA-N	315.376	0.111	0	40	DCAB	
O=C(CCn1cncn1)N1CCC(CN2CCOCC2)CC1	48481739	QVBKFMAZGZVZAG-UHFFFAOYSA-N	307.398	0.239	0	40	DCAB	
CCN(CCO)C(=O)C1=NN(c2ccc(F)cc2)[C@H](C(N)=O)C1	97177157	FTQINVKNRMRVNS-ZDUSSCGKSA-N	322.340	0.087	0	40	DCAB	
CN(Cc1ccccc1)C(=O)COC(=O)C1=NNC(=O)CC1	4348940	DGMKLRYFNKJZEZ-UHFFFAOYSA-N	303.318	0.454	0	40	DCAB	
NC(=O)c1ccc(S(=O)(=O)N2CC[C@@H](N3CCCC3)C2)cc1	66106003	NOBAXVCJRMVLHO-CYBMUJFWSA-N	323.418	0.644	0	40	DCAB	
C[S@](=O)c1ncn(C[C@H](O)CN2CCc3ccccc3C2)n1	95438962	PJNMZXWRXJMYEX-JLCFBVMHSA-N	320.418	0.435	0	40	DCAB	
CCCC[C@@H](NC(N)=O)C(=O)N[C@@H](C(N)=O)c1ccccc1	71831119	XUFXYPLYVDEWRF-VXGBXAGGSA-N	306.366	0.556	0	40	DCAB	
CCCNc1ncc(CN2CCN(C(C)=O)C[C@H](O)C2)cn1	91770304	DRTOWZMDIMRTRQ-CQSZACIVSA-N	307.398	0.324	0	40	DCAB	
CCOC(=O)C1=NN[C@H]2C(=O)N(c3ccccc3CC)C(=O)[C@@H]12	18168025	LEYBITBXYNKQLF-VXGBXAGGSA-N	315.329	0.629	0	40	DCAB	
Cc1noc(CN2CCN(Cc3ccn(C)c(=O)c3)CC2)n1	95951883	KAXQUUSMZBUMHK-UHFFFAOYSA-N	303.366	0.395	0	40	DCAB	
Cc1ccc([C@@H]2COCCN2C(=O)c2ccc(=O)n(C)n2)o1	89652799	QFPGVNLQVLNVIU-LBPRGKRZSA-N	303.318	0.895	0	40	DCAB	
COC[C@@H]1C(=O)NCC12CCN(C(=O)c1cccn1C)CC2	96208395	NXPFQVWVXVIIPV-GFCCVEGCSA-N	305.378	0.640	0	40	DCAB	
CCS(=O)(=O)CCN1CCN(Cc2cccc(O)c2)CC1	96452011	CVMWXMXSMWYWFM-UHFFFAOYSA-N	312.435	0.945	0	40	DCAB	
O=C(c1ccncc1)N1CC[C@@H]2[C@H]1CC(=O)N2c1cncnc1	96245960	PLARVHJFTFZJHL-ZIAGYGMSSA-N	309.329	0.892	0	40	DCAB	
Cc1cc(C)n(CC(=O)N[C@@H]2CC[C@@H](n3ccnc3)[C@@H]2O)n1	257226924	FMTTVPNWFACMCN-UMVBOHGHSA-N	303.366	0.577	0	40	DCAB	
C[C@@H]1CN(C(=O)CCOc2ccc(C(N)=O)cc2)C[C@H]1C(=O)O	263275041	WNZMAVADEVHCPX-ZWNOBZJWSA-N	320.345	0.734	0	40	DCAB	
CC(C)NC(=O)CN1CCO[C@](CO)(Cc2ccccc2F)C1	585275274	BQKZBLWXCCZUPU-QGZVFWFLSA-N	324.396	0.956	0	40	DCAB	
CCCn1nccc1C(=O)N1CCC[C@@](O)(CCC(=O)NC)C1	585279512	ZVPJJYWUDRREMI-MRXNPFEDSA-N	322.409	0.786	0	40	DCAB	
C[C@@H](C(=O)N1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1)n1cccn1	1065960401	GEJAOCSFLMNLOF-MELADBBJSA-N	312.377	0.829	0	40	DCAB	
CCCS(=O)(=O)[C@H](C)C(=O)NCc1c(C)cc(C)[nH]c1=O	75122611	GGNQCIMGMUZKGV-LLVKDONJSA-N	314.407	0.821	0	40	DCAB	
CCc1nc(CN(C)[C@@H]2CCN([C@@H](C)C(=O)N(C)C)C2)no1	95402653	HFMVXBUTIGHDGH-NWDGAFQWSA-N	309.414	0.615	0	40	DCAB	
CN(C)S(=O)(=O)N1CC(S(=O)(=O)c2ccc(F)cc2)C1	96099695	VNVFYXLAVDAODZ-UHFFFAOYSA-N	322.383	0.090	0	40	DCAB	
C=COCCNS(=O)(=O)c1ccc([C@H]2CNC(=O)C2)cc1	12363739	YOOKYBSDWCQGKL-GFCCVEGCSA-N	310.375	0.729	0	40	DCAB	
O=C(CN1C(=O)CCC1=O)N1CCC[C@H](Oc2ccncc2)C1	575605551	KTWNIDHOSCUJTF-ZDUSSCGKSA-N	317.345	0.600	0	40	DCAB	
COc1ccnc(N2CC(CN(C)S(=O)(=O)C3CC3)C2)n1	1888853789	QODCPUWHBLERFX-UHFFFAOYSA-N	312.395	0.345	0	40	DCAB	
Cn1c(N2C[C@H]3CN(S(C)(=O)=O)C[C@H]3C2)nc2ccccc21	1888863606	ZGEXVKCKCQXYPJ-TXEJJXNPSA-N	320.418	0.901	0	40	DCAB	
O=C(c1cnccn1)N1CCC[C@H](C(=O)N2CCOCC2)C1	23315380	AQIJUTUZVZCORB-LBPRGKRZSA-N	304.350	0.188	0	40	DCAB	
NS(=O)(=O)c1cc(C(=O)NCCc2ccccn2)ccc1F	40553303	XVRGGSRDRNSUJO-UHFFFAOYSA-N	323.349	0.841	0	40	DCAB	
O=S1(=O)C[C@@H](O)[C@H](N[C@@H]2CCN(Cc3ccccc3)C2)C1	22921579	NZYRXLCDZBUGLI-RBSFLKMASA-N	310.419	0.008	0	40	DCAB	
O=C(NCc1ccc(F)cc1F)[C@H]1C[C@@]2(CNCCO2)CO1	2056226244	NUKYBNXMZKNYTE-UKRRQHHQSA-N	312.316	0.729	0	40	DCAB	
Cc1cc(CN(C)S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)no1	40505366	LRARFZDVIVGYRO-PHIMTYICSA-N	303.384	0.769	0	40	DCAB	
Cn1ccc(CN2CCN(C(=O)[C@H]3CCCO3)CC2)cc1=O	51506708	JXESHCZZJSYKOX-CQSZACIVSA-N	305.378	0.209	0	40	DCAB	
COc1ccc(C(=O)NC2CCN(S(C)(=O)=O)CC2)cc1	32770964	SBAAQPKBFVZREP-UHFFFAOYSA-N	312.391	0.849	0	40	DCAB	
CC(C)n1ncc2cc(C(=O)N3CC[C@H](C(N)=O)C3)cnc21	41129223	PBWSEBUHZYRVBP-JTQLQIEISA-N	301.350	0.960	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc(NC(=O)c2cnccn2)cc1	416420	XEQWGVNVNHASGD-UHFFFAOYSA-N	306.347	0.979	0	40	DCAB	
Cc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)O	4937907	YXEBSXYGUFCDLG-UHFFFAOYSA-N	315.347	0.479	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)NCCCOC)ccc1OC	8475980	KOWXBTNNUXTIBB-UHFFFAOYSA-N	316.379	0.370	0	40	DCAB	
CC1(C)[C@H]2CC[C@]1(C)[C@H](OC[C@H](O)CN(CCO)CCO)C2	9970715	YFIFEYBQMMKHOO-KLZNWCGWSA-N	315.454	0.865	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CCO1	10681964	KYDDYMYPBAXVQI-JTQLQIEISA-N	310.375	0.981	0	40	DCAB	
CCn1ccc(C(=O)N2CCO[C@@H](C(=O)NC3CCCC3)C2)n1	19747763	FTNCBQJJIMVCLT-CQSZACIVSA-N	320.393	0.803	0	40	DCAB	
Cc1noc(COC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)n1	23382074	WJGFKRYRHAQBJI-NXEZZACHSA-N	305.290	0.372	0	40	DCAB	
CCOC(=O)COc1cccc(NC(=O)[C@H]2COCCO2)c1	25275393	BLBDPVFCMZZMIA-CYBMUJFWSA-N	309.318	0.982	0	40	DCAB	
CC(=O)Nc1cc(NC(C)=O)cc(C(=O)O[C@H](C)C(N)=O)c1	28851517	SQNRGDHYCIRVDY-SSDOTTSWSA-N	307.306	0.634	0	40	DCAB	
COc1ccc(OC)c([C@H](O)CNC(=O)c2ccc[nH]c2=O)c1	31333428	IPHJWKTUZFLENY-CYBMUJFWSA-N	318.329	0.856	0	40	DCAB	
C[C@H]1NC(C(=O)N2CCOCC2)=NN(c2ccccc2)C1=O	32644956	YTUGSXGDUFERIA-LLVKDONJSA-N	302.334	0.184	0	40	DCAB	
CCN1CCC[C@H]1CNS(=O)(=O)c1ncn(C)c1Cl	35186437	JSOIOVGGXYRZLB-VIFPVBQESA-N	306.819	0.836	0	40	DCAB	
O=C(NC[C@@H]([C@H]1CCOC1)N1CCOCC1)Nc1cccnc1	40490226	MRONVTYCXJVCEC-ZFWWWQNUSA-N	320.393	0.940	0	40	DCAB	
CCc1nnc(CN2CCN(CC(=O)N[C@H](C)CC)CC2)o1	44743612	BUIDCJHGLDJMMV-GFCCVEGCSA-N	309.414	0.664	0	40	DCAB	
Cc1nn(CCO)c(C)c1CNCC1CCN(C[C@@H](C)O)CC1	69370624	SWXVJSMDUVRTEP-CYBMUJFWSA-N	324.469	0.675	0	40	DCAB	
Cn1ccnc1CN1CCN(Cc2nc(C3CC3)no2)CC1	69442884	GYHSDLDQTLMBMI-UHFFFAOYSA-N	302.382	0.998	0	40	DCAB	
O=C1N[C@@H](c2cnc(N3CCOCC3)nc2)Nc2ncccc21	69740884	OVLYDCWVKFXXHO-LBPRGKRZSA-N	312.333	0.562	0	40	DCAB	
Cn1cc2c(n1)c(=O)n(Cc1ccc(F)cc1)c1n[nH]c(=O)n21	71289389	VNQXKAQUAGEYNR-UHFFFAOYSA-N	314.280	0.258	0	40	DCAB	
COC(=O)[C@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)C(C)C	71335309	ZUBSRZJOKURYSR-CQSZACIVSA-N	317.345	0.779	0	40	DCAB	
COC[C@H](O)CN(C)C(=O)CNC(=O)OCc1ccccc1	75092814	JOHWLGLMTQCAGY-CYBMUJFWSA-N	310.350	0.379	0	40	DCAB	
CC(=O)NCC(=O)NCC(=O)N[C@@H](c1ccccc1C)C1CC1	75137486	LYEQJZBOMWOKNC-QGZVFWFLSA-N	317.389	0.815	0	40	DCAB	
Cn1ccc(NC(=O)C(=O)NCc2ccccc2-n2cccn2)n1	77739683	COEGIPQAPAXGEA-UHFFFAOYSA-N	324.344	0.861	0	40	DCAB	
CN1CC[C@@H](Nc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)C1=O	78021023	BQKSBHUQGUQMJU-SECBINFHSA-N	304.354	0.517	0	40	DCAB	
CCS(=O)(=O)C[C@@H](C)NC(=O)c1cnn(C)c1-n1cccc1	79096077	ONJFSOJUEFTNRW-LLVKDONJSA-N	324.406	0.764	0	40	DCAB	
C[C@H](NC[C@@H]1CCCS1(=O)=O)c1ccc(-n2cnnn2)cc1	90466440	YPUGAJXNCXJVRY-FZMZJTMJSA-N	321.406	0.890	0	40	DCAB	
CCN1CC[C@@H](NC[C@H]2CCCN2S(C)(=O)=O)[C@H](C)C1	90798859	NKJAGQFJJYLIBZ-MGPQQGTHSA-N	303.472	0.730	0	40	DCAB	
CC(C)NC(=O)N1CCN(CC2CC2)C[C@@]2(CC(=O)N(C)C2)C1	96036119	AGOWYPROFIDKNI-KRWDZBQOSA-N	322.453	0.981	0	40	DCAB	
CCN1CCNC(=O)C12CCN(C(=O)Cc1ccccn1)CC2	96230155	PJVHJBSYILEPIH-UHFFFAOYSA-N	316.405	0.437	0	40	DCAB	
O=C(NC[C@H]1OC[C@@H](NC2CCC2)[C@@H]1O)c1ccc(F)cc1	96296109	BODWNPWFRQYGKF-KFWWJZLASA-N	308.353	0.826	0	40	DCAB	biogenic,in-vitro
Cn1cncc1CN1CCC2(CC(NS(=O)(=O)C3CC3)C2)C1	108529978	JGGMFONBBQNJML-UHFFFAOYSA-N	324.450	0.856	0	40	DCAB	
COC(=O)[C@H]1C[C@H](O)CN1CCC(=O)Nc1ccccc1F	180273776	BUGOMMDERMBRIX-GXFFZTMASA-N	310.325	0.763	0	40	DCAB	
O=C1CCC(=O)N1C1CN(S(=O)(=O)C2CCCCC2)C1	206953695	AAEOZNUVZIDJPY-UHFFFAOYSA-N	300.380	0.482	0	40	DCAB	
COCCCNC(=O)N1CCc2nc3ccccn3c(=O)c2C1	238864897	LNZDNVHTLDTZFT-UHFFFAOYSA-N	316.361	0.799	0	40	DCAB	
CN(C)CC(=O)N1CCO[C@@H]2[C@H](CNc3ncccn3)CC[C@H]21	248036317	UVLUOPDYSIHRPY-GZBFAFLISA-N	319.409	0.456	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@]1(N)COC	252515889	OIQCYFAQKFLRSR-MGPQQGTHSA-N	313.375	0.660	0	40	DCAB	
Cc1cc(N2CC[C@@](O)(CNC(=O)c3cccn3C)C2)ncn1	257243325	IGKCDGFDWIJLBN-MRXNPFEDSA-N	315.377	0.495	0	40	DCAB	
Cc1ncsc1C(=O)N1CC[C@](O)(CN2CCOCC2)C1	257263778	LRJTXTNKMVWQMS-AWEZNQCLSA-N	311.407	0.361	0	40	DCAB	
O=C1CO[C@@H]2CCN(C(=O)c3cnc(C4CC4)nc3)C[C@@H]2N1	257324141	WNISPSQOEXCCPX-NWDGAFQWSA-N	302.334	0.084	0	40	DCAB	
CNC(=O)C1CCN(C(=O)[C@H](C)N(C)CC(F)(F)F)CC1	330743126	QXKWYURLEYFMHC-VIFPVBQESA-N	309.332	0.854	0	40	DCAB	
CN(C[C@H]1COCCO1)c1ccc2nnc(C(F)(F)F)n2n1	853828063	DQXULZUPNOASTA-QMMMGPOBSA-N	317.271	0.995	0	40	DCAB	
Cc1cc(=NC(=O)N2C[C@@H]3COC[C@]3(C(=O)O)C2)cc(C)[nH]1	1552375858	IHGNGJLMYMILEV-IAQYHMDHSA-N	305.334	0.685	0	40	DCAB	
CCOCC(=O)N[C@@H]1CCc2onc(CN3CC[C@@H](O)C3)c2C1	2055730246	PDZSSESKPCQVJY-VXGBXAGGSA-N	323.393	0.251	0	40	DCAB	
CCc1n[nH]c([C@H]2CN(C(=O)CCCn3ccnc3)CCO2)n1	78888844	IHISPVCFGYBEPF-GFCCVEGCSA-N	318.381	0.944	0	40	DCAB	
O=c1[nH]c(=O)n(COCCO)c2ccc(Br)cc12	1651196	APRWXNAEOTZEFO-UHFFFAOYSA-N	315.123	0.419	0	40	DCAB	
CNS(=O)(=O)C[C@@H]1CCCN1C(=O)[C@H]1C[C@@H]1c1ccco1	79018999	SILQXJXIBFQIOJ-SRVKXCTJSA-N	312.391	0.923	0	40	DCAB	
Cc1ccc(-c2nnn(CC(=O)N(C)[C@@H]3CCOC3)n2)cc1	106843038	NYHTYJCPVAEFEF-CYBMUJFWSA-N	301.350	0.896	0	40	DCAB	
O=C1C[C@@H](C(=O)N[C@@H]2CCS(=O)(=O)C2)c2ccccc2N1	44894779	KGIKJVUPDROMIJ-MWLCHTKSSA-N	308.359	0.416	0	40	DCAB	
CC(=O)NCC(=O)NCC(=O)N[C@H]1CCCC[C@H]1C(C)(C)C	58323146	CGDXUPDQMJSJJD-OLZOCXBDSA-N	311.426	0.960	0	40	DCAB	
COC(=O)CN(CC(C)C)C(=O)CNC(=O)c1ccoc1C	95448230	CRKVXCYSHLXHQY-UHFFFAOYSA-N	310.350	0.975	0	40	DCAB	
CCOC(=O)[C@H](N)CSCC(=O)NCCc1ccccc1	20366744	IQNXRHNXPZWTQR-CYBMUJFWSA-N	310.419	0.969	0	40	DCAB	
CCc1nnc(NC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)s1	21289486	RULWMCWMCBPNRC-UHFFFAOYSA-N	309.351	0.357	0	40	DCAB	
NC(=O)[C@@H]1CN(C(=O)[C@H]2C[C@]23CCc2ccccc23)CCO1	95404177	JKZUILKYAJJVTR-KEYYUXOJSA-N	300.358	0.603	0	40	DCAB	
CN(C)c1ccc(C(=O)Nc2ccn(CC(N)=O)n2)cc1F	65565278	FDQCVTNEJFUVJG-UHFFFAOYSA-N	305.313	0.826	0	40	DCAB	
CC(C)N1C(=O)C(=O)N(CC(=O)NCC2CCCCC2)C1=O	6436097	OHLSRQVWIZYCSN-UHFFFAOYSA-N	309.366	0.882	0	40	DCAB	
CCCCS(=O)(=O)NCC(=O)Nc1ccc(=O)n(CC)c1	90012070	OOCCSQYVLCMQQL-UHFFFAOYSA-N	315.395	0.526	0	40	DCAB	
Nc1nc(Cl)cc(Nc2ccc(N3CCNC(=O)C3)nc2)n1	96308210	XPLXZPOPIWDBCM-UHFFFAOYSA-N	319.756	0.787	0	40	DCAB	
O=C(COC(=O)c1cc[n+]([O-])cc1)c1ccc2[nH]c(=O)[nH]c2c1	7983016	XWYSRSFTKQXCIS-UHFFFAOYSA-N	313.269	0.529	0	40	DCAB	
COCCN1CC[C@@H](NC(=O)C(=O)Nc2cccc(C)c2)C1	71920361	ZMVXJITVWZGGBJ-CQSZACIVSA-N	305.378	0.770	0	40	DCAB	
O=C(CCCn1c(O)nc2ccccc2c1=O)Nc1nc[nH]n1	524733844	VMMMCSWEDLYFSR-UHFFFAOYSA-N	314.305	0.639	0	40	DCAB	
COCC[C@H]1COCCN1C(=O)c1cc(O)nc(C2CC2)n1	565195854	NXEYSIQPLGLEBP-NSHDSACASA-N	307.350	0.937	0	40	DCAB	
CCCCN(C(=O)COC)c1c(N)n(CCC)c(=O)[nH]c1=O	42683203	KIUCSZDCWYYPLU-UHFFFAOYSA-N	312.370	0.308	0	40	DCAB	
CCC(=O)N1CCN(c2cnnc(N3CCOCC3)c2)CC1	224327589	FHGAJANFJFXSKP-UHFFFAOYSA-N	305.382	0.372	0	40	DCAB	
CN1CCN(C[C@@H](O)CN(C)c2nccc3occc23)CC1	195575270	PZSIBCSZAXQPOA-ZDUSSCGKSA-N	304.394	0.872	0	40	DCAB	
CC(C)CS(=O)(=O)N1C[C@H]2O[C@H](C[C@@H]2C(=O)NC(C)C)C1	96083588	HOFRPQIMAZYPJH-FRRDWIJNSA-N	318.439	0.586	0	40	DCAB	
CCS(=O)(=O)N1C[C@@H]2CCC[C@](O)(c3nccn3C)[C@H]2C1	248080075	AHSFADNVQJLCJP-SGMGOOAPSA-N	313.423	0.689	0	40	DCAB	
COCC(=O)NC[C@H]1CCC2(CN(c3ccc(C)nn3)C2)OC1	247894447	GWCSRPAWUKINQR-CYBMUJFWSA-N	320.393	0.533	0	40	DCAB	
CNC(=O)[C@@]1(C)CN(Cc2ccc(OCC(=O)O)cc2)CCO1	257314812	UYOPOIHXBJUWIE-MRXNPFEDSA-N	322.361	0.487	0	40	DCAB	
CCOCC(=O)NCc1cncc([C@H]2CCCN2C(C)=O)n1	257239503	HPPDHDKZBQUWLB-CQSZACIVSA-N	306.366	0.813	0	40	DCAB	
CN1[C@H]2C[C@@H](OC(=O)[C@@](O)(CO)c3ccccc3)C[C@@H]1[C@@H]1O[C@H]12	261362718	JEJREKXHLFEVHN-XCNHXOCXSA-N	319.357	0.022	0	40	DCAB	
CCCc1nnc(NC(=O)N[C@@H]2C=CS(=O)(=O)C2)s1	575424975	WKXZZRSNRNVSNZ-SSDOTTSWSA-N	302.381	0.923	0	40	DCAB	
CCOC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)OC(C)(C)C	725384925	CRWURWLTWPOCKI-QMMMGPOBSA-N	318.326	0.034	0	40	DCAB	
Cc1ccc(NC(=O)c2cc(N3CCOCC3)ncn2)c(O)n1	585140515	GPBFHRDJMKYKLI-UHFFFAOYSA-N	315.333	0.975	0	40	DCAB	
CC(C)[C@H](NC(=O)c1ccco1)C(=O)NC[C@H]1CN(C)CCO1	65516811	LOUDNTMDTKBLHW-JSGCOSHPSA-N	323.393	0.481	0	40	DCAB	
Cc1cc(C)c(CNC(=O)NCCNc2cnccn2)c(=O)[nH]1	75117940	JTLQPYFPTPKTPB-UHFFFAOYSA-N	316.365	0.693	0	40	DCAB	
C[C@@H](CC(=O)NCC(C)(C)S(C)(=O)=O)[C@@H]1CCCNC1	96476272	ACPOMFUHWRKEMR-NWDGAFQWSA-N	304.456	0.952	0	40	DCAB	
CCC(=O)Nc1cc(S(=O)(=O)NCCO)ccc1OC	408696374	APAOLZXRAGGYEL-UHFFFAOYSA-N	302.352	0.314	0	40	DCAB	
COC(=O)CN1C(=O)N/C(=C/c2cc(OC)ccc2OC)C1=O	5006651	LINNNCDMNMYYDN-YRNVUSSQSA-N	320.301	0.770	0	40	DCAB	
Cc1cc(NC(=O)CCn2nnn(-c3ccccc3)c2=O)no1	11751270	JBVSPCTYOUCLFK-UHFFFAOYSA-N	314.305	0.754	0	40	DCAB	
Cc1ccc(-c2cc(N)c(=O)n(CC(=O)N3CCOCC3)n2)o1	12182697	VZHDEDGOAVGGLV-UHFFFAOYSA-N	318.333	0.253	0	40	DCAB	
O=C(c1cnn2c1OCCC2)N1CC[C@H](Oc2cccnn2)C1	225417121	HTHZFAINNMEYFE-NSHDSACASA-N	315.333	0.749	0	40	DCAB	
O=C(NCCn1nc(C(F)(F)F)ccc1=O)C1CCOCC1	1888834731	NBCHPAFWZBRADT-UHFFFAOYSA-N	319.283	0.805	0	40	DCAB	
O=C([C@@H]1CN(Cc2nnc(C3CC3)o2)CCO1)N1CCCC1	1888854168	CMCGOLIOFBXCSU-LBPRGKRZSA-N	306.366	0.770	0	40	DCAB	
C/C=C/Cn1c(SCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C	13512280	SVRDUAQCINNXIE-ONEGZZNKSA-N	310.335	0.176	0	40	DCAB	
CC(=O)[C@@H]1[C@H](c2cccnc2)NC(=O)N[C@@]1(O)C(F)(F)F	79354	BIEHCHUXQPTPAS-YWVKMMECSA-N	303.240	0.892	0	40	DCAB	
Cc1cc(CN(C)CC(=O)N(C)[C@H]2CCS(=O)(=O)C2)no1	31656301	NAJIWPYPRJSOEW-LBPRGKRZSA-N	315.395	0.060	0	40	DCAB	
C[C@@H](NC(=O)C1CC1)C(=O)N1CCN(c2ncccn2)CC1	40511871	ODKGSQYCDDUHBR-LLVKDONJSA-N	303.366	0.040	0	40	DCAB	
Cc1nn(Cc2n[nH]c(=S)n2-c2ccccc2)c(=O)n1N	1106870	NJZPATYWQALLJZ-UHFFFAOYSA-N	303.351	0.359	0	40	DCAB	
Cn1c(N)c(C(=O)CSc2ccccc2F)c(=O)n(C)c1=O	3473782	GZPPTRAXAHXHNJ-UHFFFAOYSA-N	323.349	0.780	0	40	DCAB	
COc1ccccc1NC(=O)C(=O)NCCCN1CCCC1=O	4583765	WDRXKSNAPZONIB-UHFFFAOYSA-N	319.361	0.762	0	40	DCAB	
O=C(Cn1nnc(-c2cccc(Cl)c2)n1)N1CCNC1=O	5088344	ZZEGDSBZEJKTHE-UHFFFAOYSA-N	306.713	0.545	0	40	DCAB	
C[C@@]1(NS(=O)(=O)c2ccc(F)cc2)CCS(=O)(=O)C1	7304236	QGOSFEIYOTVRMC-LLVKDONJSA-N	307.368	0.681	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CCN(CC(=O)O)CC2)cc1	8492446	JROIJGIRSXDFAO-UHFFFAOYSA-N	314.363	0.086	0	40	DCAB	
O=C(CN1CSCC1=O)N1CCN(c2ccccc2)CC1	9468744	HHJXNCRIBOWWFV-UHFFFAOYSA-N	305.403	0.868	0	40	DCAB	
CN1CCN(C(=O)CCCN2C(=O)c3ccccc3C2=O)CC1	20133598	CCLICYSZYRJNHA-UHFFFAOYSA-N	315.373	0.837	0	40	DCAB	
Cn1ncc2c(=O)n(CC(=O)Nc3ccc(Cl)cn3)cnc21	21441690	ZXZMBKVFDBTHEL-UHFFFAOYSA-N	318.724	0.817	0	40	DCAB	
CC1CCC2(CC1)NC(=O)N(NC(=O)c1ccc[n+]([O-])c1)C2=O	22023949	HRIZDFJRPJDKEO-UHFFFAOYSA-N	318.333	0.466	0	40	DCAB	
CC(=O)N[C@@H](C(=O)OCc1cc(=O)n2ccsc2n1)C(C)C	23970643	ZXANDGFJSPVANX-GFCCVEGCSA-N	323.374	0.960	0	40	DCAB	
Nc1nc(N2CCN(C3CCCCC3)C(=O)C2)c2cn[nH]c2n1	32513820	NWWVYFIXPJQTJR-UHFFFAOYSA-N	315.381	0.916	0	40	DCAB	
CNC(=O)NC(=O)[C@H](C)Sc1nnc2cc(C)nc(C)n12	32922573	SQBRFCJZHUWJMS-ZETCQYMHSA-N	308.367	0.677	0	40	DCAB	
CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1OC[C@@H](O)CN(CCO)CCO	33534712	DDMGCGGKEMYWRP-LJIGWXMPSA-N	315.454	0.865	0	40	DCAB	
CCOc1ccc(NC(=S)N2CCN(CC(N)=O)CC2)cc1	36542301	VUGRFBBICPPFOP-UHFFFAOYSA-N	322.434	0.885	0	40	DCAB	
CSCC[C@H](NC(=O)c1c(C(=O)O)cnn1C)C(=O)O	36617529	SMRURMNKQDHGIJ-ZETCQYMHSA-N	301.324	0.054	0	40	DCAB	
Cc1ccc(C(C)C)cc1O[C@@H](C)C(=O)NC(C(N)=O)C(N)=O	56405796	OTUZZQWGIPWXND-JTQLQIEISA-N	321.377	0.341	0	40	DCAB	
C[C@H]1CN(C(=O)C2(NS(C)(=O)=O)CCCCC2)C[C@@H](C)O1	57180214	AYESOIWWEGOLEQ-TXEJJXNPSA-N	318.439	0.874	0	40	DCAB	
CNC(=O)NC(=O)[C@H](C)N1CCN(CCc2cccs2)CC1	58134613	WTMDAKCUKLYFDX-LBPRGKRZSA-N	324.450	0.752	0	40	DCAB	
COC(=O)[C@H](CC(C)C)NC(=O)CN1C(=O)NC(C)(C)C1=O	69537986	CQRNRPWWDCWVMV-VIFPVBQESA-N	313.354	0.021	0	40	DCAB	
CC1(C)NC(=O)N(CC(=O)NCCCOc2ccccc2)C1=O	69741712	NNHYPALATKGQAA-UHFFFAOYSA-N	319.361	0.902	0	40	DCAB	
O[C@H](CN[C@H]1CCc2ncnn2C1)COCc1cccs1	69928606	BRSIPGVYOBQUHV-NWDGAFQWSA-N	308.407	0.822	0	40	DCAB	
Cc1cnn(C[C@@H]2CCCN2C(=O)CN2CSCC2=O)c1	70036557	FLYWUCAIVFUNHG-LBPRGKRZSA-N	308.407	0.715	0	40	DCAB	
O=C(CN1CCCOC1=O)OCCNC(=O)c1cccnc1	75110050	QRSLSYGKLQVGQV-UHFFFAOYSA-N	307.306	0.197	0	40	DCAB	
C[C@@H]1CN(C(=O)[C@@H]2C[C@@H]2c2cnn(C)c2)C[C@H]1N1CCOCC1	76052519	CPDDEVQMVJGBTP-DTZQCDIJSA-N	318.421	0.703	0	40	DCAB	
Cc1oc(C)c(S(=O)(=O)NCCc2ncn[nH]2)c1C(=O)O	80582671	OGGLOGFTJMRRMP-UHFFFAOYSA-N	314.323	0.234	0	40	DCAB	
COc1cc(Br)c(S(N)(=O)=O)cc1C(=O)O	83254792	HPMUHUHXQQFRTF-UHFFFAOYSA-N	310.125	0.803	0	40	DCAB	
CCC(=O)N1CSC[C@H]1C(=O)NC[C@H](O)COCC(C)C	84718672	VMXZCDOQETVCBE-RYUDHWBXSA-N	318.439	0.448	0	40	DCAB	
NS(=O)(=O)N1CCC(NC(=O)c2ccccc2F)CC1	89811840	UQFMLHCIDWZWHQ-UHFFFAOYSA-N	301.343	0.223	0	40	DCAB	
COC(=O)c1ccc([C@H](C)N2CCn3c(nn(C)c3=O)C2)o1	95984116	BFTWIYBKODPDGU-VIFPVBQESA-N	306.322	0.538	0	40	DCAB	
CCS(=O)(=O)N1CC[C@@H]2[C@H]1CCC(=O)N2Cc1ccncc1	96110753	OIBLOVIQGSZMSX-ZIAGYGMSSA-N	323.418	0.997	0	40	DCAB	
O=C(N1CCCO1)[C@@]12CCO[C@@H]1CCN(c1ncccn1)C2	97953380	XDSMXZHZYDWSSF-IUODEOHRSA-N	304.350	0.626	0	40	DCAB	
CC(=O)OCc1c(COC(C)=O)[n+](=O)c2ccccc2n1O	100011700	SLXBTPJDZAYCPX-UHFFFAOYSA-N	307.282	0.919	0	40	DCAB	in-vitro
CSCC[C@H](NC(C)=O)C(=O)N1CC(Oc2cccnc2)C1	238865326	LQJBMCFKIWGRSW-AWEZNQCLSA-N	323.418	0.929	0	40	DCAB	
COc1ncccc1C(=O)N[C@@H]1CCN(c2cnn(C)c2)C1	253426402	GLSATTURPKTRHQ-LLVKDONJSA-N	301.350	0.832	0	40	DCAB	
O=C(CSCc1ccccc1)N1CC(N2C(=O)CNC2=O)C1	253473275	TYGAKHSUXQCCMN-UHFFFAOYSA-N	319.386	0.682	0	40	DCAB	
Cc1cc(C(=O)N(C)C[C@@]2(O)CCN(c3cnccn3)C2)no1	257245332	IOZZQARGPNUQMD-HNNXBMFYSA-N	317.349	0.486	0	40	DCAB	
COCc1ccc(C(=O)N2CC[C@H](O)[C@@H](NC(C)=O)CC2)cc1	257255148	KGIHMQPWXIWTRW-HOTGVXAUSA-N	320.389	0.935	0	40	DCAB	
CNC(=O)[C@@H]1CN(C)CCN(C(=O)C2CCC(F)(F)CC2)C1	257256954	KNNKIVDGYQTDDE-GFCCVEGCSA-N	317.380	0.948	0	40	DCAB	
CCS(=O)(=O)NCc1cncc([C@H]2CCCN2C(C)=O)n1	257327135	XACARRWLCPVXER-CYBMUJFWSA-N	312.395	0.599	0	40	DCAB	
CC(C)CN1C[C@H]2C[C@@H](O)CN2C2(C1)CN(C1CCOCC1)C2	514289527	NGMSNDAYWVZSDB-IAGOWNOFSA-N	323.481	0.627	0	40	DCAB	biogenic,in-vitro
O=S(=O)(C1CC1)N1CCN(c2ncc(Cl)cn2)CC1	528117524	JXDYKYAUCWXNLB-UHFFFAOYSA-N	302.787	0.744	0	40	DCAB	
C[C@@]1(NC(=O)Nc2ncnc3[nH]cnc23)CCS(=O)(=O)C1	575424657	VCNYCPWJGOTCKN-LLVKDONJSA-N	310.339	0.052	0	40	DCAB	
CN(C(=O)[C@H]1CC1(C)C)C1CN(c2ccc3nncn3n2)C1	1565521887	CXJBZUOHSWVUTQ-LLVKDONJSA-N	300.366	0.817	0	40	DCAB	
CS(=O)(=O)N1CC[C@@H]2CN(C(=O)c3ccsc3)C[C@@H]21	1565543161	KZJDFHYZTQQTCI-KOLCDFICSA-N	300.405	0.854	0	40	DCAB	
Cc1cc(CC(=O)N2CC[C@@H]3OCC(=O)N(C)C[C@H]3C2)on1	2037984812	OOJFABWUELPSGQ-AAEUAGOBSA-N	307.350	0.231	0	40	DCAB	
CCCn1nccc1C(=O)N1CC[C@]2(COCC(=O)N(C)C2)C1	2037985618	PUSRASSVGUWNBB-MRXNPFEDSA-N	320.393	0.614	0	40	DCAB	
CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1OC[C@H](O)CN(CCO)CCO	2679797	DDMGCGGKEMYWRP-QSJFSLAZSA-N	315.454	0.865	0	40	DCAB	
COc1ccccc1C(=O)NC(=O)CSc1nnnn1C	3388849	WTTIOBALFFISGV-UHFFFAOYSA-N	307.335	0.267	0	40	DCAB	
COc1nc2cc(C)c(C)cc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4830584	ZJSVSEMLJNMOBM-CRWXNKLISA-N	308.334	0.273	0	40	DCAB	
CN(C)CCCNC(=S)Nc1ccc(-n2cnnn2)cc1	7738007	CTCCWQCBXGRXEA-UHFFFAOYSA-N	305.411	0.900	0	40	DCAB	
CC(=O)Nc1ccc(NC(=O)C[C@H]2C(=O)Nc3ncnn32)cc1	13721599	SUGKGNFTALIJMH-NSHDSACASA-N	314.305	0.759	0	40	DCAB	
CN(Cc1cnn(C)c1)C(=O)c1ccc(N2CCOCC2)nc1	25049606	PKTSJGIWYQOLKA-UHFFFAOYSA-N	315.377	0.924	0	40	DCAB	
CS(=O)(=O)N[C@H]1CCCN(C(=O)CC[C@H]2CCCO2)C1	29202377	RMXQKGNYVKDNHY-NWDGAFQWSA-N	304.412	0.486	0	40	DCAB	
CCCCc1noc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)n1	29491128	WKGDBFKKPGNICO-UHFFFAOYSA-N	318.337	0.208	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)NCCCn2cccn2)cc1	30167878	CWEGEUXVCQQGMH-UHFFFAOYSA-N	322.390	0.611	0	40	DCAB	
O=C1C[C@@]2(CCc3ccccc32)C(=O)N1CCN1CCOCC1	31793465	YITBMJIMVSQZOO-GOSISDBHSA-N	314.385	0.962	0	40	DCAB	
C[C@@H]1CN(C(=O)C2=NN(c3ccccc3)C(=O)CN2)CCO1	32920307	CMGSAUPTWGBWDV-LLVKDONJSA-N	302.334	0.184	0	40	DCAB	
O=C(CN1CCC[C@@H](O)C1)Nc1cccc(C(=O)NC2CC2)c1	40477523	BQNKPWHMHHWOFG-OAHLLOKOSA-N	317.389	0.974	0	40	DCAB	
CCNC(=O)CN1CCN(C(=O)c2ccc(OC)cc2)CC1	40496578	FJJTVNNGPIOJQD-UHFFFAOYSA-N	305.378	0.589	0	40	DCAB	
CC[C@](C)(CNC(=O)CN1CCSC1=O)N1CCOCC1	40515340	DQFPZFKTQZQONM-CQSZACIVSA-N	315.439	0.772	0	40	DCAB	
c1nc(NC[C@@]2(N3CCOCC3)CCSC2)c2nc[nH]c2n1	44975867	GOKVBFHSKUPHJA-AWEZNQCLSA-N	320.422	0.973	0	40	DCAB	
CCC1(CC)NC(=O)N(CC(=O)Nc2c[nH]ccc2=O)C1=O	47672339	UHRJKXHEOXIEKM-UHFFFAOYSA-N	306.322	0.424	0	40	DCAB	
COc1c(C)cnc(CNC(=O)[C@H](C)S(C)(=O)=O)c1C	50448155	KHIPFEQBHNRNDX-JTQLQIEISA-N	300.380	0.756	0	40	DCAB	
Cc1cc(NC(=O)CCN2CCC(N3CCNC3=O)CC2)no1	51450021	BSLDBPKEWUVTQJ-UHFFFAOYSA-N	321.381	0.801	0	40	DCAB	
O=C(CN1CCC(N2CCNC2=O)CC1)NCC(F)(F)F	52216688	BBCFOCLCIJUWBK-UHFFFAOYSA-N	308.304	0.155	0	40	DCAB	
c1cc2nnnn2nc1N(C[C@@H]1CCCO1)C[C@@H]1CCCO1	52314531	YSXFBORGAOYMEV-RYUDHWBXSA-N	304.354	0.684	0	40	DCAB	
CCOC(=O)[C@H]1CCCN(Cc2nc3c(cnn3C)c(=O)[nH]2)C1	54417623	SVHZBZRAFGGLTQ-JTQLQIEISA-N	319.365	0.432	0	40	DCAB	
COCCN(CC(=O)N(C)C)Cn1ncn(C2CC2)c1=S	58160891	CYINZPGSGACVGS-UHFFFAOYSA-N	313.427	0.743	0	40	DCAB	
COCCN(CC(N)=O)S(=O)(=O)c1ccc(C(C)=O)cc1	58181486	BABZRNOETZSHAC-UHFFFAOYSA-N	314.363	0.012	0	40	DCAB	
C[C@H]1C[C@@H](C)CN(C(=O)[C@H](C)S(=O)(=O)c2nncn2C)C1	60917021	KRDAWJXQCFOKID-AXFHLTTASA-N	314.411	0.482	0	40	DCAB	
CCN1CCC[C@H](NC(=O)c2cccc(-n3cnnn3)c2)C1	69530670	XIBDXAPXLQHMJH-ZDUSSCGKSA-N	300.366	0.876	0	40	DCAB	
CN(C)C[C@@H]1CN(CC(=O)N(C)Cc2ccsc2)CCO1	69972432	PYDBPZGNEGOHLO-CQSZACIVSA-N	311.451	0.969	0	40	DCAB	
C[C@H]1CN(C[C@H](O)Cn2nnc(-c3ccccc3)n2)C[C@@H](C)O1	71832850	JRIHOWNHUAKGFU-GUTXKFCHSA-N	317.393	0.810	0	40	DCAB	
Cn1nccc1C(=O)N1CCN(C[C@H](O)c2ccccc2)CC1	71863758	CLDAFEWKTGFYSI-INIZCTEOSA-N	314.389	0.912	0	40	DCAB	
COC[C@](C)(NS(=O)(=O)c1c(C)cc(C)cc1C)C(N)=O	71900696	ZVCCUNSKZRMRSS-AWEZNQCLSA-N	314.407	0.781	0	40	DCAB	
CCn1nc(C)c(CCC(=O)NCCN2CCOCC2)c1C	72240484	YMGHGWFZOVPXDV-UHFFFAOYSA-N	308.426	0.901	0	40	DCAB	
COCCn1c(=O)n(CC(=O)N2CCCCC2)c2cccnc21	72346853	YOGATTMWEOOLFD-UHFFFAOYSA-N	318.377	0.857	0	40	DCAB	
CNC(=O)[C@H]1CN(c2ncccn2)CCN1Cc1ccccc1	72365979	VWIAUCZGTLAKLL-OAHLLOKOSA-N	311.389	0.913	0	40	DCAB	
CCc1nc([C@H]2CCCN2C(=O)Cn2nc(C)ccc2=O)no1	76044027	RJRMPQUJBXHMDA-LLVKDONJSA-N	317.349	0.861	0	40	DCAB	
Cn1c(C(F)(F)F)nn(CCNC(=O)c2ccccn2)c1=O	90590911	FLFGNNXOGXTHMB-UHFFFAOYSA-N	315.255	0.426	0	40	DCAB	
COCC(=O)N1C[C@@H]2COC[C@]2(COCc2cccnc2)C1	96108893	NYRKMXPZFPWTHE-GDBMZVCRSA-N	306.362	0.720	0	40	DCAB	
CCS(=O)(=O)C[C@@]1(c2ccccc2C)OC[C@@H](CO)O1	96531866	OQBQAAAIIPNLRZ-TZMCWYRMSA-N	300.376	0.990	0	40	DCAB	
Cn1cc(C(=O)NCc2ccccc2CN2CC[C@H](O)C2)cn1	97081780	DERMMDJLRFBIRI-INIZCTEOSA-N	314.389	0.917	0	40	DCAB	
Cc1n[nH]c(C)c1CNC[C@H]([C@@H]1CCOC1)N1CCOCC1	97159498	ZYDVUQDNALJZSU-GDBMZVCRSA-N	308.426	0.853	0	40	DCAB	
C[C@H]1CN(CCNc2ncnc3c2cnn3CCO)C[C@H](C)O1	97200127	HHGZNYLJYUVLHW-RYUDHWBXSA-N	320.397	0.340	0	40	DCAB	
CCOC(=O)c1nnn(C[C@@H](O)c2ccc(OC)cc2)c1CO	98211142	UDIKNJLRDDXUDW-CYBMUJFWSA-N	321.333	0.689	0	40	DCAB	
CN(CC(=O)O)C(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21	104530328	FCDUPOLHSWBTFL-KBVBSXBZSA-N	315.395	0.255	0	40	DCAB	
CC(C)S(=O)(=O)N1CC[C@H](Oc2cncc(N(C)C)n2)C1	225408078	YLIQKCPARLKDLE-NSHDSACASA-N	314.411	0.734	0	40	DCAB	
Cc1ccc(O[C@@H]2CCCN(C(=O)[C@H]3CCC(=O)N3)C2)nn1	225459404	QQBZECNLPXWLQG-VXGBXAGGSA-N	304.350	0.433	0	40	DCAB	
O=C([C@H]1COc2ccccc2O1)N1CC(Nc2ncccn2)C1	238865560	LRQJUEYSKJVJGF-CQSZACIVSA-N	312.329	0.939	0	40	DCAB	
CCOC(=O)[C@]1(COC)CCCN(C(=O)N[C@H]2CCOC2)C1	252485281	GQBSEKWCSSPSEG-SWLSCSKDSA-N	314.382	0.777	0	40	DCAB	
Cc1nccn1CC(=O)N1C[C@@H](O)[C@H](Oc2ccccc2)C1	257202674	AMVTYEFDPKOBTA-HUUCEWRRSA-N	301.346	0.842	0	40	DCAB	
Cc1nc2ccccn2c1CC(=O)N(C)[C@@H]1CCS(=O)(=O)C1	257212748	CETBXIIZJCYORT-GFCCVEGCSA-N	321.402	0.831	0	40	DCAB	
O=C(C1CCNCC1)N1C[C@@H](O)[C@H](Oc2cccc(F)c2)C1	257219099	DFOJOPSWUBZCKJ-HUUCEWRRSA-N	308.353	0.776	0	40	DCAB	
O=C(N[C@@H]1CC[C@@H](Oc2ccccc2)[C@H](O)[C@H]1O)c1ncc[nH]1	257265944	MAZIPQXIFSAGKU-MQYQWHSLSA-N	317.345	0.471	0	40	DCAB	
CNC(=O)c1cnn2c([C@H]3CCN(c4ncccn4)C3)ccnc12	257277192	NWVAESXBYYUCBO-NSHDSACASA-N	323.360	0.873	0	40	DCAB	
CC(=O)N[C@H]1CCN(Cc2cccc(OCCO)c2)CC[C@@H]1O	257344915	ZZELZWADGZMDMN-IRXDYDNUSA-N	322.405	0.519	0	40	DCAB	
COc1ccnc(N2CCO[C@H](C(=O)N3CCSCC3)C2)n1	2086854454	DDXDKGBCVZMDCA-NSHDSACASA-N	324.406	0.266	0	40	DCAB	
Cc1c(Br)cnn1CC(=O)NN1CCOCC1	2778269	DRWWJJRRVKKCKV-UHFFFAOYSA-N	303.160	0.317	0	40	DCAB	
CCOC(=O)[C@H]1CCCN(C(=O)CSc2nnnn2C)C1	3241888	SKSRDZGMVCJFSO-VIFPVBQESA-N	313.383	0.104	0	40	DCAB	
Cc1cc(=O)[nH]c2nnc(SCC(=O)Nc3nccs3)n12	4249948	JKEGWXXPHZLHSM-UHFFFAOYSA-N	322.375	0.913	0	40	DCAB	
CC(C)(C)OC(=O)N1CCOCCNCCOCCOCC1	4889125	MUYVATSKSNIMIY-UHFFFAOYSA-N	318.414	0.877	0	40	DCAB	
CCCn1c(SCC(=O)NC(=O)NC(C)C)n[nH]c1=O	6888196	HGXYEKMOMVGAKL-UHFFFAOYSA-N	301.372	0.308	0	40	DCAB	
CC(=O)[C@@H](C)n1c(=O)c2c(nc3oc(C)c(C)n32)n(C)c1=O	8710201	UOPLCHPXQIGXCL-ZCFIWIBFSA-N	304.306	0.708	0	40	DCAB	
COCCCNC(=O)CCC(=O)Nc1sccc1C(N)=O	14121475	KKQAALNFBKGACY-UHFFFAOYSA-N	313.379	0.718	0	40	DCAB	
CN(Cc1ccsc1)C(=O)Cn1cnc2c(cnn2C)c1=O	19299410	DPTFDBMSNUWDEH-UHFFFAOYSA-N	317.374	0.850	0	40	DCAB	
O=C(CNc1ccc(F)c(F)c1F)N[C@@H]1CCS(=O)(=O)C1	22907375	VCCZTJBYCXDOCY-SSDOTTSWSA-N	322.308	0.819	0	40	DCAB	
CN(C[C@H]1COc2ccccc2O1)C(=O)[C@@H]1CCC(=O)NC1	47700562	FWNDHLFVFIAAOK-NEPJUHHUSA-N	304.346	0.811	0	40	DCAB	
O=C(NC1CC1)C(=O)N1CCN(Cc2cccc(F)c2)CC1	48005890	AZHDVTYSZPOUBR-UHFFFAOYSA-N	305.353	0.749	0	40	DCAB	
CNC(=O)[C@H](NC(=O)Cn1c(C)csc1=O)c1ccccc1	55547043	VETQAOOUKOPNGS-CYBMUJFWSA-N	319.386	0.822	0	40	DCAB	
Cc1cc(N2CCN(C[C@H]3CCCCN3C)CC2)nc(N)n1	69535241	OMXQAFJJPCYOBF-CQSZACIVSA-N	304.442	0.974	0	40	DCAB	
COC(=O)c1ccc(C(=O)N(C2CC2)[C@@H]2CC(=O)NC2=O)s1	69631795	VYDRTEDKUIWYLX-MRVPVSSYSA-N	322.342	0.554	0	40	DCAB	
COCCOc1ncccc1C(=O)N1CCn2c(C)nnc2C1	71185508	YNBRHWFYSSOCCR-UHFFFAOYSA-N	317.349	0.663	0	40	DCAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N)n2Cc1cccc(Cl)c1	72226861	JOHACSQLXGWPIG-UHFFFAOYSA-N	305.725	0.707	0	40	DCAB	
Cc1nonc1NC(=O)CN(C)S(=O)(=O)c1cccnc1	72280403	PEPFBUXLCFPIRU-UHFFFAOYSA-N	311.323	0.032	0	40	DCAB	
CCc1ncncc1C(=O)N1CCO[C@H](c2nc(C)n[nH]2)C1	76045139	BVYORTFFYAJDHP-LBPRGKRZSA-N	302.338	0.679	0	40	DCAB	
CCc1cnc(CN(C)[C@@H]2CCN(CCS(C)(=O)=O)C2)o1	76047785	IIZQANAPPNVNKG-GFCCVEGCSA-N	315.439	0.788	0	40	DCAB	
COc1ccc(C(=O)N2C[C@H](C)[C@H](N3CCOCC3)C2)nn1	76053639	JPUUUNVJHZYOKN-WCQYABFASA-N	306.366	0.278	0	40	DCAB	
Cn1cc(NC(=O)N2CCC[C@@H](CN3CCOCC3)C2)cn1	77672104	NWLDEXCIRCJXKG-ZDUSSCGKSA-N	307.398	0.996	0	40	DCAB	
COc1ccccc1S(=O)(=O)N1CCN(C[C@H](C)O)CC1	85467216	UXLOYWMXGFMSKY-LBPRGKRZSA-N	314.407	0.382	0	40	DCAB	
CC(=O)N[C@H](C)C(=O)NC[C@H](Cc1ccc(C)cc1)C(=O)O	89632195	RJJOIOJOGVQKAP-RISCZKNCSA-N	306.362	0.879	0	40	DCAB	
NC(=O)c1ccc(S(=O)(=O)N2CC[C@H](CC(=O)O)C2)cc1	89712909	DBXPYPLWSHQNFU-SECBINFHSA-N	312.347	0.271	0	40	DCAB	
O=C(NC[C@@H]1CCC[C@]12NC(=O)NC2=O)NC1CCCCC1	89818442	IWSTXNNTAFVAPC-BONVTDFDSA-N	308.382	0.997	0	40	DCAB	
CC(C)CNC(=O)NC(=O)CN1CC[C@@H](CN2CCCC2)C1	89840248	JDFHEXPFRJIOKR-AWEZNQCLSA-N	310.442	0.886	0	40	DCAB	
O=C1OCCN1CCN1CCN(Cc2noc(C3CC3)n2)CC1	95395088	DBNUHPIMECAUPL-UHFFFAOYSA-N	321.381	0.517	0	40	DCAB	
COCC(=O)N1CCCn2c(nc(CN3CCCC3)cc2=O)C1	96086876	JQONHSNLBHTCEJ-UHFFFAOYSA-N	320.393	0.218	0	40	DCAB	
C[C@@H](CCc1cccn1C)NC(=O)NC[C@@H]1CN(C)CCN1C	96440119	WYNPVGHFEOUGQP-GOEBONIOSA-N	321.469	0.891	0	40	DCAB	
CCc1nc(CN2CCN(c3ncnc4[nH]cnc34)CC2)no1	96456224	AAJWDVQFLWRKKV-UHFFFAOYSA-N	314.353	0.621	0	40	DCAB	
COc1ccnc(N2CCC(C(=O)Nc3n[nH]c(C)n3)CC2)n1	103256008	VTIDSFPIHKERIZ-UHFFFAOYSA-N	317.353	0.767	0	40	DCAB	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)NCCOC[C@H]2CCOC2)C1	107049581	WVWXRWUEQHURLH-MCIONIFRSA-N	320.455	0.852	0	40	DCAB	
CC(C)N1N/C(=C2\C=c3cc(O)ccc3=N2)c2c(N)ncnc21	110786306	MTICIDWIKCANDD-WYMLVPIESA-N	308.345	0.280	0	40	DCAB	in-vitro
C[C@H]1CCNC(=O)[C@@H]1NC(=O)NCCc1cn2ccccc2n1	193750077	UFQVSLHBXXBUJF-SMDDNHRTSA-N	315.377	0.701	0	40	DCAB	
COCCNC(=S)Nc1nc(C)cc(N2CCOCC2)n1	225899107	VOFWKKSLHLYWQE-UHFFFAOYSA-N	311.411	0.554	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(=O)Cc2ccccc2F)CCN1C(C)=O	257248041	JBUDCMXLKSEJQG-AWEZNQCLSA-N	321.352	0.174	0	40	DCAB	
CNC(=O)[C@H]1CN(Cc2cc3ccccc3[nH]2)CCN1C(C)=O	257295384	QYBZJHROQBXKAT-MRXNPFEDSA-N	314.389	0.947	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CN(C(=O)c2ccc(Cl)cc2)C[C@H]1O	257335428	YKCSVNNKLFUQMG-GHMZBOCLSA-N	318.782	0.075	0	40	DCAB	
O=C(Nc1ccn([C@@H]2CCNC2)n1)[C@@H]1C[C@H]2CCCC[C@@H]2N1	547691382	NTZJDDNDJDCIKZ-MQYQWHSLSA-N	303.410	1.277	0	40	DCAB	
O=C(O)[C@@H](CNS(=O)(=O)c1ccoc1)Cc1ccccn1	551996099	LYVLDDAULVFCKO-SNVBAGLBSA-N	310.331	0.896	0	40	DCAB	
CC(=O)NCC(=O)N1CC[C@@](O)(COc2cccc(F)c2)C1	585269100	KCTQMDGNRLQELV-HNNXBMFYSA-N	310.325	0.304	0	40	DCAB	
CNC(=O)C[C@@H]1CN(C(=O)c2cccnc2NC)C[C@@H]1OC	585277626	NTBQKSFBCZFXKH-PWSUYJOCSA-N	306.366	0.346	0	40	DCAB	
Cc1n[nH]cc1CN1[C@@H](Cc2ccccc2)[C@H](O)[C@H](O)[C@H]1CO	585295211	PZSRGWVBWIMZQA-VVLHAWIVSA-N	317.389	0.228	0	40	DCAB	
Cc1cc(N2C[C@H]3CN(c4ccc5nncn5n4)C[C@@H]3C2)ncn1	585415524	NXXKHAPYLLRPKJ-CHWSQXEVSA-N	322.376	0.795	0	40	DCAB	
O=c1cc2c(nn1CC1CN(c3ncncc3F)C1)CCC2	585604354	ILCQURNXLYZHRY-UHFFFAOYSA-N	301.325	0.798	0	40	DCAB	
O=C(C[C@@H]1C[C@H]2O[C@H](CNC3CCCC3)[C@@H](O)[C@H]2O1)NC1CC1	604381814	PRANUJROIQXYLC-SZVRAQGESA-N	324.421	0.473	0	40	DCAB	biogenic,in-vitro
CC(=O)NCC(=O)N1CC[C@H](Oc2cnc3ccccc3n2)C1	618255252	OBTDWTPGVSOJKY-LBPRGKRZSA-N	314.345	0.746	0	40	DCAB	
CCN1CCN(C(=O)NC[C@@]23CNC[C@]2(C(F)(F)F)C3)CC1	1551572042	WSXDJXPDRPDLTJ-CHWSQXEVSA-N	320.359	0.876	0	40	DCAB	
O=C1COC2(CCN(C(=O)Cc3cccc(F)c3)CC2)CN1	1565546218	VZPSVCJUWBODFP-UHFFFAOYSA-N	306.337	0.876	0	40	DCAB	
Cc1nc(CN2CC[C@@H](N(C)S(=O)(=O)C3CC3)C2)no1	1888854135	YIGDFWJJOBOSSK-SNVBAGLBSA-N	300.384	0.376	0	40	DCAB	
CC(C)n1ccc(C(=O)N2CC[C@@H]3OCC(=O)N(C)C[C@H]3C2)n1	2037985418	JIODYBHZAKAOEO-JSGCOSHPSA-N	320.393	0.783	0	40	DCAB	
COC(=O)Cn1nnc2c(cnn2-c2ccc(F)cc2)c1=O	1344559	JKGLBQOXWWPWEW-UHFFFAOYSA-N	303.253	0.289	0	40	DCAB	
Nc1cc(S(=O)(=O)O)cc2c(O)cc(S(=O)(=O)O)cc12	1669731	SJOANQSTSNWKHE-UHFFFAOYSA-N	319.316	0.621	0	40	DCAB	
Cc1cccc(OS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1	4338440	XMJURYCLLKRWMO-UHFFFAOYSA-N	310.331	0.160	0	40	DCAB	
COC[C@H](C)NS(=O)(=O)c1cc(NC(C)=O)ccc1OC	8262396	YFDGSNKZIHSRDC-VIFPVBQESA-N	316.379	0.967	0	40	DCAB	
CO[C@@H](c1ccccc1)c1nc2c([nH]1)c(=O)n(C)c(=O)n2C	8616336	QGFFRGDAWWLDQU-NSHDSACASA-N	300.318	0.696	0	40	DCAB	
CNC(=O)[C@H](C)NS(=O)(=O)c1ccc(Br)cc1	10041550	FFTJKZDQTPUJHA-ZETCQYMHSA-N	321.196	0.862	0	40	DCAB	
CCOC(=O)c1cnc(S[C@@H]2CCCCNC2=O)nc1N	10269048	QQJNKHYEIVCFGC-SECBINFHSA-N	310.379	0.996	0	40	DCAB	
C[C@H]1CN(C(=O)CNC(=O)COc2ccccc2)C[C@@H](C)O1	12635315	NNCQESXTVYIYMK-BETUJISGSA-N	306.362	0.817	0	40	DCAB	
O=C(C[C@H]1CSc2nccc(=O)n21)NCc1ccccn1	12666854	USEFTCBNCQSILA-NSHDSACASA-N	302.359	0.992	0	40	DCAB	
Cc1cc(NC(=O)CN2C(=O)N[C@](C)(c3ccco3)C2=O)no1	14136980	LDOGIDZWGCOJDM-CQSZACIVSA-N	318.289	0.982	0	40	DCAB	
NC(=O)C1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1	14396203	KYZIRLNZOXELMD-UHFFFAOYSA-N	317.389	0.861	0	40	DCAB	
Cc1cccc(NC(=O)CN2CCN(CC(N)=O)CC2)c1C	22927232	TWAJVDPNFAYXIU-UHFFFAOYSA-N	304.394	0.345	0	40	DCAB	
CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)CCn1cncn1	24030254	DOMQYDCMULGBFQ-UHFFFAOYSA-N	318.362	0.625	0	40	DCAB	
CC(C)N1C[C@@H](C(=O)N2CCN(c3ncccn3)CC2)CC1=O	28432255	XLFPCDZLFWOYSV-ZDUSSCGKSA-N	317.393	0.382	0	40	DCAB	
CC(C)(C)N1C[C@@H]1CNC(=O)C(=O)NC[C@@H]1CN1C(C)(C)C	31760269	NCZAFBKFSHVMFZ-WFSAKUOBSA-N	310.442	0.184	0	40	DCAB	
NC(=O)CC[C@@H]1C(=O)N=C(N)N1C(=O)OCc1ccccc1	32068464	FEAHAQRLGWPFHJ-SNVBAGLBSA-N	304.306	0.114	0	40	DCAB	
O=C(NCCN1CCOCC1)c1ccc(N2CCNC2=O)cc1	40479933	OHLHPXLWLFDCRV-UHFFFAOYSA-N	318.377	0.278	0	40	DCAB	
COc1ccccc1CNC(=O)Cc1c(C)[nH]c(=O)[nH]c1=O	44441063	YRQMRGBLFRODLQ-UHFFFAOYSA-N	303.318	0.239	0	40	DCAB	
C[C@@H](Cc1ccco1)NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1	44912979	KACMPWGZGLOGFX-RYUDHWBXSA-N	314.407	0.998	0	40	DCAB	
COc1cccc(S(=O)(=O)Cc2cc(=O)n(C)c(=O)n2C)c1	44947650	XHLSFVCCYNJBOB-UHFFFAOYSA-N	324.358	0.067	0	40	DCAB	
O=c1c2ccccc2nnn1C[C@H](O)COCc1ccco1	45618554	GHSQAGJYFFFWEK-NSHDSACASA-N	301.302	0.962	0	40	DCAB	
O=C(NCCn1nc2ccccn2c1=O)c1cccc2[nH]ncc12	57240310	YOBDLORFVRGLNS-UHFFFAOYSA-N	322.328	0.802	0	40	DCAB	
C[C@H](NC(=O)[C@@H](C)NC(=O)c1cccs1)C(=O)N1CCCC1	58311239	XMUOSFFOIQUWFL-MNOVXSKESA-N	323.418	0.994	0	40	DCAB	
Cc1nnc2n1C[C@@H](NC(=O)Cn1nnc3ccccc31)CC2	65462552	ZGZZBVSNXMHGED-NSHDSACASA-N	311.349	0.462	0	40	DCAB	
Cn1ncc2c(=O)n(CCC(=O)N3CCOCC3(C)C)cnc21	65516326	PVFQGPZEOKMQSK-UHFFFAOYSA-N	319.365	0.158	0	40	DCAB	
C[C@@H]1CN(CC(=O)N2CCNC(=O)C2)C[C@H](c2ccccc2)O1	71828235	FXBVAKBWISAFTR-UKRRQHHQSA-N	317.389	0.407	0	40	DCAB	
CCc1nccn1[C@@H]1CCCN(C(=O)CN2C(=O)CNC2=O)C1	71870669	KRPCLVGPNGOSNA-LLVKDONJSA-N	319.365	0.161	0	40	DCAB	
CC(C)=CC(=O)N1CCN([C@@H](C)C(=O)N2CCOCC2)CC1	71893415	OBYFHBSEYKCHDS-AWEZNQCLSA-N	309.410	0.344	0	40	DCAB	
O=C(c1ccn(-c2cccc(F)c2)n1)N1CCN(CCO)CC1	75572794	MXPKRFIIAXYYNL-UHFFFAOYSA-N	318.352	0.762	0	40	DCAB	
CN1CCN(C2CCN(CC(=O)NCc3ccco3)CC2)C1=O	75604016	JYLODROCIKICKH-UHFFFAOYSA-N	320.393	0.728	0	40	DCAB	
COC(=O)[C@@H](NC(=O)CN1CCCNC1=O)c1ccccc1F	79094287	RJXSJZSXVXIYIN-ZDUSSCGKSA-N	323.324	0.571	0	40	DCAB	
C[C@@H](CO)NC(=O)N[C@@H](C)CN1CCN(c2ccccc2)CC1	84638267	YEEPZEQTQANXPP-GJZGRUSLSA-N	320.437	0.877	0	40	DCAB	
O=C1NC[C@H](C(=O)N[C@H](c2ccc3c(c2)OCCO3)C2CC2)N1	89800377	JCNSVDACXSMTCM-RISCZKNCSA-N	317.345	0.707	0	40	DCAB	
CCN(CC(=O)N(C1CC1)[C@H](C)CS(C)(=O)=O)C1CC1	89960951	MHQLDZDLAQERCV-LLVKDONJSA-N	302.440	0.895	0	40	DCAB	
CC(C)(C)OC(=O)N1CC[C@H](NC(=O)c2[nH]cnc2C(=O)O)C1	91366147	MEGCTGVEUZXAJB-QMMMGPOBSA-N	324.337	0.847	0	40	DCAB	
O=C(O)[C@H]1CCCN(C(=O)[C@H]2CCCN(C(=O)C3CC3)C2)C1	95949205	GCSRRHHONNPVLO-STQMWFEESA-N	308.378	0.958	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H]1CS(=O)(=O)c1ccccc1	96098318	GNQIPRBWBTZFHL-LLVKDONJSA-N	303.405	0.884	0	40	DCAB	
O=C(C[C@@H]1OC[C@H]2CN(c3ncccn3)CC[C@@H]12)NC1CC1	96206587	DNVWUMIZWNCGOC-BNOWGMLFSA-N	302.378	0.987	0	40	DCAB	
CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H]1CC(=O)NC1=O	100499328	NIMKPKMABUXTKM-PSASIEDQSA-N	314.338	0.494	0	40	DCAB	
O=S(=O)(N1CCOCC1)N1CCNC[C@H]1c1ccccc1	257200771	AEUXTMQIDPQQAC-AWEZNQCLSA-N	311.407	0.210	0	40	DCAB	
Cn1nccc1C(=O)N1CC2(CO[C@@H](Cc3cncnc3)C2)C1	257209220	BPMHINMBEXJPFZ-ZDUSSCGKSA-N	313.361	0.684	0	40	DCAB	
CNC(=O)[C@H]1CN(CCc2ccccc2)CCN1C(=O)COC	257214274	CLJARIQLVRORDZ-OAHLLOKOSA-N	319.405	0.134	0	40	DCAB	
COC(C)(C)C(=O)N1CCO[C@@H](CCc2cc(O)ncn2)C1	257232255	GJZRCUMNWOFVHM-LBPRGKRZSA-N	309.366	0.767	0	40	DCAB	
O=C1CO[C@H]2CCN(Cc3ccc4c(c3)OCCO4)CC[C@@H]2N1	257293971	QRXBPIBWURBIDT-KBPBESRZSA-N	318.373	0.937	0	40	DCAB	
CN1N=C(C(=O)N[C@@]2(CO)COc3ccccc3C2)CCC1=O	529821643	VMIFZROOQNYOHM-INIZCTEOSA-N	317.345	0.077	0	40	DCAB	
CN(CC(F)(F)F)C(=O)N1CC[C@](CC(=O)O)(C(=O)O)C1	548764172	RHQVFIGWCQUECL-SNVBAGLBSA-N	312.244	0.852	0	40	DCAB	
O=C1N[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2ncccc2c1	575425257	SAUCNFXAXZAKMC-QWHCGFSZSA-N	303.343	0.930	0	40	DCAB	
COc1cc2c(cc1CN1[C@@H](C)[C@H](O)[C@H](O)[C@H]1CO)CCCC2	585295340	VUJVLLVBEQKXLE-PHTTXTFCSA-N	321.417	0.861	0	40	DCAB	
Cc1cc(C(=O)N2CC[C@H]3COCC(=O)N(C)[C@H]3C2)ccn1	2037984781	NSIRLMAGQQSDED-KBPBESRZSA-N	303.362	0.709	0	40	DCAB	
CC(C)N1C[C@H]2CN(C(=O)c3nccn3C)CC[C@@H]2OCC1=O	2037984850	PPQQBEAZUIJQQT-OLZOCXBDSA-N	320.393	0.518	0	40	DCAB	
COCCNC(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	4852508	YQAAOYOHXXCTDL-UHFFFAOYSA-N	320.798	0.869	0	40	DCAB	
O=C1CN(C(=O)Cc2cc(Cl)c3c(c2)OCCO3)CCN1	24619502	DASNYQLLHJGDBY-UHFFFAOYSA-N	310.737	0.612	0	40	DCAB	
CCn1ccnc1CN1CCN(C[C@H]2CN(C)CCO2)C[C@@H]1C	106929563	BHZZLOZWTRJPAA-JKSUJKDBSA-N	321.469	0.740	0	40	DCAB	
COC[C@H](C)NS(=O)(=O)c1ccc(OC)c(C(N)=O)c1	26748046	DLJUDKCKUUFEQZ-QMMMGPOBSA-N	302.352	0.107	0	40	DCAB	
O=C(CN1CCS(=O)(=O)CC1)Nc1cnc2ccccc2c1	44936792	VNXGZUUNFJBDOQ-UHFFFAOYSA-N	319.386	0.904	0	40	DCAB	
Cn1ccs/c1=N/C(=O)CN1C(=O)N[C@](C)(C2CC2)C1=O	102172744	HBUKTRFPLJRTHD-MNWMYKRDSA-N	308.363	0.234	0	40	DCAB	
C[C@H](Oc1ccc(OC(=O)Cc2ccn(C)n2)cc1)C(N)=O	96007359	YULYWIOXIFSRKT-JTQLQIEISA-N	303.318	0.821	0	40	DCAB	
CCN(CC)C(=O)[C@@H]1CCCN1C(=O)[C@H]1CCS(=O)(=O)C1	63705642	QBQZTFSPDOHZIZ-RYUDHWBXSA-N	316.423	0.281	0	40	DCAB	
CN1CC[C@@H](N2CC[C@H](N(C)Cc3noc(C4CC4)n3)C2)C1=O	95402289	QFXWUFJWRYLDLK-QWHCGFSZSA-N	319.409	0.684	0	40	DCAB	
C[C@@H](CNC(=O)Nc1cnn(CC(N)=O)c1)CN1CCCC1	65429144	FPHCUQAJMMRDNK-NSHDSACASA-N	308.386	0.222	0	40	DCAB	
CNS(=O)(=O)CC(=O)N1CC[C@@H](c2ccccc2F)C1	83608150	JRSRDAOEJRBELZ-SNVBAGLBSA-N	300.355	0.691	0	40	DCAB	
CNS(=O)(=O)c1cc(NC(=O)c2cnccn2)ccc1C	9516506	SPXBYKJOFFDFKU-UHFFFAOYSA-N	306.347	0.945	0	40	DCAB	
Cn1nc2c(cc1=O)CN(CC[S@@](=O)c1ccccc1)CC2	76064727	BOLKAADGNVHQDX-QFIPXVFZSA-N	317.414	0.946	0	40	DCAB	
O=S(=O)(NC[C@]1(OCCO)CCOC1)c1ccccc1	657086204	QFCMQLUDPYBCJK-CYBMUJFWSA-N	301.364	0.133	0	40	DCAB	
CN1CC[C@@]2(CCn3c2nn(Cc2cccs2)c(=O)c3=O)C1	306135860	PDGYDSHBNLAFEY-OAHLLOKOSA-N	318.402	0.492	0	40	DCAB	
Cc1nc(O)[nH]c1C(=O)NCc1cccc(N2CCOCC2)n1	570863687	YHYAJEWJPQZQDE-UHFFFAOYSA-N	317.349	0.585	0	40	DCAB	
Cc1cnc(C(=O)N2CCC[C@]3(COCCN(C)C3)C2)cn1	96076820	MYAOGIKKBVUTHE-MRXNPFEDSA-N	304.394	0.969	0	40	DCAB	
Cn1ccc(C(=O)N2CCC[C@@H](n3cnc(C(N)=O)n3)C2)c1	331830063	QYBSXOOULDTFBL-LLVKDONJSA-N	302.338	0.193	0	40	DCAB	
O=C(Cc1ccc(-n2cccn2)cc1)NC[C@@]1(O)CCOC1	96484670	XOEHPQPOWNHMPX-INIZCTEOSA-N	301.346	0.682	0	40	DCAB	
CN1C[C@H]2CCN(c3ncc(F)cn3)CC[C@H]2S1(=O)=O	96145581	KEDAMBBCGFVYTN-MWLCHTKSSA-N	300.359	0.476	0	40	DCAB	
CCCc1nnc(NC(=O)CNC(=O)c2ccn(C)n2)s1	96192629	KJTZUCOHEDFJFQ-UHFFFAOYSA-N	308.367	0.593	0	40	DCAB	
CS(=O)(=O)NC[C@]12COC[C@H]1CN(CCc1ccccc1)C2	96108340	ZYEFULFLQVPQMT-CVEARBPZSA-N	324.446	0.727	0	40	DCAB	
COc1ccc(CC(=O)N2CC[C@](O)(CN(C)C)C2)cc1F	257298169	RKLWENQMKGWXEV-INIZCTEOSA-N	310.369	0.902	0	40	DCAB	
CS(=O)(=O)N1CC[C@H](Cc2cc(-c3cc[nH]n3)ncn2)C1	257323632	WLEZVCKODLFPHU-SNVBAGLBSA-N	307.379	0.691	0	40	DCAB	
c1cc2n(n1)CC[C@@H](CN1CCOCC1)N(Cc1cn[nH]c1)C2	585098519	ZCLCVAZBKAEIHL-HNNXBMFYSA-N	316.409	0.713	0	40	DCAB	
CNC(=O)CC[C@@]1(O)CCCN(C(=O)c2cn(C)nc2C)C1	585275969	CALQUEBVQRHZAN-HNNXBMFYSA-N	308.382	0.222	0	40	DCAB	
COC[C@]1(CC(=O)N(C)C)CN(Cc2nccn2C)CCO1	585278138	ZXIGNYZAHAFJKZ-HNNXBMFYSA-N	310.398	0.116	0	40	DCAB	
O=C(Cn1[nH]c(=O)ccc1=O)NC[C@@H]1CCCc2ccccc21	69391503	SXAICJDAVGSIOS-ZDUSSCGKSA-N	313.357	0.773	0	40	DCAB	
O=C(NC[C@H]1CCS(=O)(=O)C1)c1ccc2c(c1)OCCO2	44717854	WGVBAYKYPVTXLG-SNVBAGLBSA-N	311.359	0.622	0	40	DCAB	
Cc1cc(C(=O)NCCCN(C(C)C)S(C)(=O)=O)on1	40535313	JNHQIQXYFXVSQS-UHFFFAOYSA-N	303.384	0.773	0	40	DCAB	
Cc1cc(C(=O)NN2C(=O)[C@@H]3[C@@H]4CC[C@@H](O4)[C@@H]3C2=O)cs1	17031302	AHCCMFSQBMPLSK-CKIJPRSSSA-N	306.343	0.864	0	40	DCAB	
COCCN1C(=O)CO[C@H]2CCN(Cc3cn(C)cn3)CC[C@@H]21	643914147	MGHREJINUTYPIJ-GJZGRUSLSA-N	322.409	0.258	0	40	DCAB	
CN([C@@H]1CCN(c2ncc(F)cn2)C1)S(=O)(=O)C1CC1	1888844240	IDRMUBHRDJYWSI-SNVBAGLBSA-N	300.359	0.618	0	40	DCAB	
CNC(=O)[C@@H]1C[C@@]2(CO1)CN(c1nc(C)cc(C)n1)CCO2	1565541645	KEHAWQDMPNHGBJ-WFASDCNBSA-N	306.366	0.204	0	40	DCAB	
CN(C)S(=O)(=O)NCc1nnnn1-c1ccc(Cl)cc1	9571210	FIXGWGBOZFMGRV-UHFFFAOYSA-N	316.774	0.212	0	40	DCAB	
COc1ccccc1NS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O	85916	YABYFIKZEZFGSH-UHFFFAOYSA-N	311.319	0.181	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H]1C(=O)NCCc1ccc(F)cc1	40468130	XBGYNBCWFZNIGI-ZDUSSCGKSA-N	314.382	0.908	0	40	DCAB	
O=C(CN1C(=O)[C@H]2CCCC[C@H]2C1=O)NCCCn1cccn1	103098527	HKMNNAPCGRZHRW-BETUJISGSA-N	318.377	0.565	0	40	DCAB	
CC[C@H](CO)NC(=O)N[C@H]1CC(=O)N(c2ccc(OC)cc2)C1	5190780	WJVWWFMRJVWPMP-NEPJUHHUSA-N	321.377	0.871	0	40	DCAB	
O=C(Cc1ccc(N2CCCC2=O)cc1)NCC(=O)NC1CC1	6990788	VRRNFEBXPMLGHQ-UHFFFAOYSA-N	315.373	0.751	0	40	DCAB	
O=C(O)CN1CC[C@]2(CCC1=O)NC(=O)c1ccccc1N2	12085886	LMLNTDGDXDEGRF-HNNXBMFYSA-N	303.318	0.635	0	40	DCAB	
COCCN1CCN(CC(=O)NCCOc2ccccc2)CC1	22917067	OCWSEDLPTGGPBV-UHFFFAOYSA-N	321.421	0.446	0	40	DCAB	
Cc1n[nH]c(C)c1S(=O)(=O)Nc1ccc(-n2cncn2)nc1	26542551	DZOYVBPGNXLTAX-UHFFFAOYSA-N	319.350	0.803	0	40	DCAB	
CN(C(=O)c1cc(-c2ccco2)[nH]n1)[C@@H]1CCS(=O)(=O)C1	28993754	OHWKDGZJDYTJJE-SECBINFHSA-N	309.347	0.929	0	40	DCAB	
COc1ncccc1CNC(=O)[C@H]1CCCN1S(C)(=O)=O	33017296	KDBISPXOAJSJMJ-LLVKDONJSA-N	313.379	0.130	0	40	DCAB	
CN(C)S(=O)(=O)N[C@H](C(=O)N1CCCC1)c1ccccc1	36109625	HQYDCMLEZAMTLW-ZDUSSCGKSA-N	311.407	0.746	0	40	DCAB	
Cn1cc(CCNC(=O)C2CCN(C(=O)C3CC3)CC2)cn1	42729570	WKWXMGBMTCFQOR-UHFFFAOYSA-N	304.394	0.727	0	40	DCAB	
CCN1CCN(c2cc(=O)n(-c3cccc(C)c3)c(=O)[nH]2)CC1	44019719	PQFFJLDQOZKPDA-UHFFFAOYSA-N	314.389	0.976	0	40	DCAB	
O=C(CCN1C(=O)c2ccccc2C1=O)Nc1c[nH]ccc1=O	47929994	OJDAPYUCCKNXBK-UHFFFAOYSA-N	311.297	1.000	0	40	DCAB	
CNC(=O)c1ccc(Cl)c(NC(=O)NCC(=O)N(C)C)c1	48504145	JTEBGFAPLPGDRY-UHFFFAOYSA-N	312.757	0.909	0	40	DCAB	
C[C@H]1CN(C(=O)[C@H](Cc2ccccc2)n2cnnn2)CCO1	54214904	NKYNVLSVKAIGEG-JSGCOSHPSA-N	301.350	0.704	0	40	DCAB	
CCS(=O)(=O)NCCNS(=O)(=O)c1cccc(C)c1	58306226	VCBLITIROCPTTI-UHFFFAOYSA-N	306.409	0.213	0	40	DCAB	
COC(=O)c1ccc2c(c1)CCN2C(=O)C1=NN(C)C(=O)CC1	65515897	GHGQLOKKJCIBQP-UHFFFAOYSA-N	315.329	0.971	0	40	DCAB	
Cc1cnn(C[C@H]2CN(CC(=O)Nc3cc(C)on3)CCO2)c1	69445295	DEHVBBFQFBCDLW-CYBMUJFWSA-N	319.365	0.827	0	40	DCAB	
C[C@H](O)CN1CCN(C(=O)Cc2n[nH]c3ccccc23)CC1	69664892	SMNAROHSJSFFCY-LBPRGKRZSA-N	302.378	0.630	0	40	DCAB	
Cc1cc(NC(=O)[C@H](C)N2CCO[C@H](Cn3cncn3)C2)on1	71876564	GOOIXLIKKCBGSR-RYUDHWBXSA-N	320.353	0.303	0	40	DCAB	
CS(=O)(=O)N1CCC(C(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)CC1	72140013	SOWFEWCFDAQTLC-UHTWSYAYSA-N	300.424	0.963	0	40	DCAB	
CNC(=O)CCc1cc(C)nc([C@H]2CCCN2CC(N)=O)n1	72366592	UCCGXWRTIXFLTC-GFCCVEGCSA-N	305.382	0.086	0	40	DCAB	
NC(=O)Cn1cc(C(=O)N2CCCC[C@@H]2c2nccs2)nn1	76042992	VXLKIEHVZZPSLX-SNVBAGLBSA-N	320.378	0.587	0	40	DCAB	
CC(=O)N1CCN([C@@H]2CN(Cc3cc(C)on3)C[C@H]2C)CC1	76055509	JTOQIOOWTUCVEZ-MLGOLLRUSA-N	306.410	0.967	0	40	DCAB	
Cn1c(CN2CCCCC2)cc(=O)c(O)c1CN1CCOCC1	79488701	AKFDOKKBRPUDJE-UHFFFAOYSA-N	321.421	0.909	0	40	DCAB	
CNC(=O)[C@@H]1Cn2ccnc2C2(CCN(CC3CC3)CC2)O1	96036757	GTLUSSHWGLJRDL-ZDUSSCGKSA-N	304.394	0.729	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@]2(C[C@H](Nc3ncccn3)CO2)C1	96048413	ZSFCLPJQJQLJMZ-WCQYABFASA-N	312.395	0.472	0	40	DCAB	
COCCNC(=O)N1CC(S(=O)(=O)c2ccc(F)cc2)C1	96377653	FLTCZBWBYDRADI-UHFFFAOYSA-N	316.354	0.640	0	40	DCAB	
O=c1n(Cc2nc([C@@H]3CCOC3)no2)nc2n1CCCCC2	96462722	YKIZDVDAKFNIDL-SNVBAGLBSA-N	305.338	0.706	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)C1(CN)CN	218144014	HUUCMBCUMFBAET-CHWSQXEVSA-N	312.391	0.220	0	40	DCAB	
CC(=O)N1CCN(Cc2ncccc2C)C[C@@H](C(=O)N(C)C)C1	257267928	MJMHAZRDJZEYFU-OAHLLOKOSA-N	318.421	0.759	0	40	DCAB	
CC(=O)Nc1cnn(CC2CCN([C@H]3COC[C@H]3O)CC2)c1	257312554	UOMMJXOTBVRTSB-LSDHHAIUSA-N	308.382	0.313	0	40	DCAB	
Cc1nc2ccccn2c1CC(=O)N[C@H]1CCS(=O)(=O)C1	257337152	YRQAFLNUWRGHNG-NSHDSACASA-N	307.375	0.489	0	40	DCAB	
Cn1c(CCNC(=O)[C@H]2C[C@@H](O)CN2)nc2c(F)cccc21	262521365	NVMRFXQDPOYGJR-MWLCHTKSSA-N	306.341	0.094	0	40	DCAB	
CO[C@H]1CN(C(=O)c2cnc(C3CC3)nc2)C[C@@H]1CC(N)=O	585277281	HJVHTLBPTYYGJC-JQWIXIFHSA-N	304.350	0.316	0	40	DCAB	
CC(C)C[C@H](NC(=O)[C@@H](O)[C](N)Cc1ccccc1)C(=O)O	1560410140	ZNXHISMMJHQURM-KBPBESRZSA-N	307.370	0.696	0	40	DCAB	
CC(C)N1CC2(CN(C(=O)[C@@H]3CCOC3)C2)c2nccnc21	2055794491	VGJBQUZUCOIXFI-GFCCVEGCSA-N	302.378	0.822	0	40	DCAB	
O=C(CN1CCO[C@H](C(=O)NC2CC2)C1)Nc1ccccc1F	2086869139	XBFDWWJVCLIEFW-AWEZNQCLSA-N	321.352	0.744	0	40	DCAB	
O=C(O)CN1C(=O)S[C@H](CC(=O)Nc2nccs2)C1=O	1889462	MMCKQJDWAUYXKX-RXMQYKEDSA-N	315.332	0.620	0	40	DCAB	
Cc1c(CNCS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C	2383323	FTIZIWHMMAXWNW-UHFFFAOYSA-N	311.363	0.419	0	40	DCAB	
Nc1nccnc1C(=O)OCC(=O)NCc1ccc(F)cc1	3569624	ASAHPKOKVVUDQK-UHFFFAOYSA-N	304.281	0.671	0	40	DCAB	
COC(=O)C1=NN[C@]2(C)C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12	4871917	CWMNPKVIVXJWIM-OTYXRUKQSA-N	321.720	0.720	0	40	DCAB	
O=C(NN1CCOCC1)[C@@H]1CS[C@@H]2c3ccccc3C(=O)N12	5519225	UNTAXMFJCYVDKL-SWLSCSKDSA-N	319.386	0.620	0	40	DCAB	
C[C@@H]1CN(C(=O)CNC(=O)COc2ccccc2)C[C@@H](C)O1	5937267	NNCQESXTVYIYMK-CHWSQXEVSA-N	306.362	0.817	0	40	DCAB	
CN(C(=O)CCNC(=O)c1ccccc1)[C@H]1CCS(=O)(=O)C1	12775944	LFKDCPXLXMHAFK-ZDUSSCGKSA-N	324.402	0.452	0	40	DCAB	
O=C(C[C@H]1N=C(N2CCOCC2)N=C1O)NCc1ccccc1	13728628	LODIWWLQSHJNMY-CYBMUJFWSA-N	316.361	0.720	0	40	DCAB	
C[C@@H](C(=O)NC(N)=O)N1CCN(C(=O)c2ccccc2)CC1	14199829	NABHHXCSGXTENP-NSHDSACASA-N	304.350	0.028	0	40	DCAB	
C[C@@H](Oc1ccc(-n2cnnn2)cc1)C(=O)Nc1ncccn1	27976091	BYHBYRNFZTZQQJ-SNVBAGLBSA-N	311.305	0.858	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)[C@H]1Cc2cc(Cl)ccc2O1	31612078	BBCQQEKHJFNFQL-ZYHUDNBSSA-N	315.778	0.947	0	40	DCAB	
Cn1ccc(/C=C2\SC(=S)N([C@H](CO)C(=O)O)C2=O)c1	35648617	FLHKRSAOGAXLKE-HMXLAXJASA-N	312.372	0.672	0	40	DCAB	
CONC(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)noc2C)C1	36728689	DLWVKCRBAMNBQX-JTQLQIEISA-N	317.367	0.370	0	40	DCAB	
CS(=O)(=O)c1ccc(CNC(=O)NC[C@@H]2CCOC2)cc1	41274074	KXBPKQJBIPGTRF-LBPRGKRZSA-N	312.391	0.926	0	40	DCAB	
CC(C)N1C[C@@H](C(=O)NCCNC(=O)c2ccco2)CC1=O	46196332	UEZJWJOBIOSNIW-NSHDSACASA-N	307.350	0.383	0	40	DCAB	
O=C(N[C@H]1CCOc2ccccc21)N[C@@H]1CCS(=O)(=O)C1	47595147	MIPLVTJPPIPAER-PWSUYJOCSA-N	310.375	0.997	0	40	DCAB	
Cc1ccc([C@@H](C)NC(=O)NC2CCN(CC(N)=O)CC2)o1	48060596	GATGAFAVZIPEIT-LLVKDONJSA-N	308.382	0.898	0	40	DCAB	
COCC(=O)NC1CCN(C(=O)Cc2cccc(OC)c2)CC1	57619031	PJWRVCYYUGOFLU-UHFFFAOYSA-N	320.389	0.991	0	40	DCAB	
COC(=O)CCN1C(=O)N[C@@](C)(c2cccc(C(N)=O)c2)C1=O	67783348	CMFBGJIYSSXNTI-HNNXBMFYSA-N	319.317	0.116	0	40	DCAB	
CCc1nc2n(n1)C[C@H](NCC(=O)Nc1cc(C)no1)CC2	69652278	LZPQSFNONQGPIU-SNVBAGLBSA-N	304.354	0.680	0	40	DCAB	
OCCN1CCN(Cc2nnc(Cc3ccccc3)o2)CC1	69705850	LSINNSVATFCLGB-UHFFFAOYSA-N	302.378	0.770	0	40	DCAB	
CCCS(=O)(=O)N1CCN(C[C@@H]2CCCCN2C)CC1	69895844	FURYQHCOYMGQRR-AWEZNQCLSA-N	303.472	0.828	0	40	DCAB	
C[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)c1ccc(-n2cccn2)nc1	71829665	UCRCKXQQHLUDQB-DGCLKSJQSA-N	313.361	0.993	0	40	DCAB	
Cc1nc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CCCO)C2)c[nH]1	72421940	VSPMKKCDYLXSER-DZGCQCFKSA-N	306.410	0.913	0	40	DCAB	
O=C(C1CC1)N1CCN2C(=O)N(Cc3ccccn3)C[C@H]2C1	77266177	HNNVVKHUVBAWNE-CQSZACIVSA-N	300.362	0.940	0	40	DCAB	biogenic,in-vitro
O=C1NC[C@@H](C(=O)NC2CCN(CC3CCCCC3)CC2)N1	89818337	UXQJWVGUSOORRK-AWEZNQCLSA-N	308.426	0.829	0	40	DCAB	
COC(=O)N1CCC(CNS(=O)(=O)c2cn(C)cn2)CC1	96025865	WNUDERFXWYIMEM-UHFFFAOYSA-N	316.383	0.177	0	40	DCAB	
CC(=O)N1CCN(Cc2ccccn2)C[C@@]2(CC(=O)N(C)C2)C1	96036041	IKUKGXIUHKCWPH-KRWDZBQOSA-N	316.405	0.594	0	40	DCAB	
CCCS(=O)(=O)N1C[C@@H]2COC[C@]2(CN2CCOCC2)C1	96108287	GJSPSWMZXWEDOQ-KGLIPLIRSA-N	318.439	0.007	0	40	DCAB	
CN(C)C(=O)COC[C@@H]1CN(C2CCC2)Cc2nnn(C)c21	96198578	WTTBAKAOTXHHMF-NSHDSACASA-N	307.398	0.372	0	40	DCAB	
C[C@]12C[C@@H](c3ccccc3O1)[C@H](C(=O)N1CCOCC1)C(=O)N2	100622026	DZOGEVYEXFQKMC-RVSPLBMKSA-N	316.357	0.874	0	40	DCAB	
COC(=O)C1=NN(N=O)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12	101020902	PZCCVITWUIVBNF-ONGXEEELSA-N	316.273	0.379	0	40	DCAB	
O=C(c1cnccn1)N1CCN2C[C@H](OCC3CC3)C[C@H]2C1	107197780	PTUDCEPGTGNUDN-UONOGXRCSA-N	302.378	0.802	0	40	DCAB	
CC[C@@H]1CN(C(=O)[C@H](C)n2cncn2)C[C@H]1N1CCOCC1	107354572	AEMWPAOUFDFZQU-BFHYXJOUSA-N	307.398	0.408	0	40	DCAB	
CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(CN)C(=O)O	218512941	RDFWXNYOFZFOBN-CKYFFXLPSA-N	303.767	0.880	0	40	DCAB	
CC(C)N1CCN(C(=O)CCOc2ccccc2)C[C@@H]1C(N)=O	257220468	DKYFRFZOSIMSPQ-OAHLLOKOSA-N	319.405	0.862	0	40	DCAB	
CN(C(=O)CN1CCCCC1)[C@@H]1CC[C@@H](n2ccnc2)[C@@H]1O	257270938	MWGHMLOPEJMOFD-IIAWOOMASA-N	306.410	0.892	0	40	DCAB	
CN(C(=O)CCCn1cncn1)[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O	257312976	UQMCTCYNVMEIRP-IIAWOOMASA-N	321.425	0.504	0	40	DCAB	
COCC(=O)N1CC[C@H](Cc2nccnc2-c2cc[nH]n2)C1	257324041	WMXKTBORIMMJSS-LLVKDONJSA-N	301.350	0.904	0	40	DCAB	
CC(=O)N1CCN(Cc2cccnc2)C[C@@H](C(=O)N(C)C)C1	257324275	WNYDMHCTNREUTB-OAHLLOKOSA-N	304.394	0.450	0	40	DCAB	
CC(=O)NC[C@H]1CN([C@H](C(=O)O)c2ccccc2C)CCO1	566359324	HTYFEYPKIBCMNW-ZFWWWQNUSA-N	306.362	0.958	0	40	DCAB	
O=C([C@H]1CCCN(c2ncnc3[nH]ccc23)C1)N1CCNCC1	570383986	RFVNHNBVRYCSQJ-LBPRGKRZSA-N	314.393	0.606	0	40	DCAB	
CN(C)C(=O)c1c[nH]nc1[C@H]1CCN(Cc2cncn2C)C1	607853156	FMAYTYABTAEKRQ-NSHDSACASA-N	302.382	0.835	0	40	DCAB	
CCc1ccnc(C(=O)N2C[C@@H]3COCC[C@@]3(C(=O)NC)C2)c1	1551414487	YBMLVPAWPNFDDL-CXAGYDPISA-N	317.389	0.869	0	40	DCAB	
CO[C@H]1COC2(CCN(C(=O)CCS(C)(=O)=O)CC2)C1	1614935924	YWCNUYQZKBBIAB-LLVKDONJSA-N	305.396	0.218	0	40	DCAB	
COc1ccc(CN2CCO[C@@]3(COCC(=O)N(C)C3)C2)cc1	2037980800	JBMDSXWGHXRBJQ-QGZVFWFLSA-N	320.389	0.755	0	40	DCAB	
CC(=O)[C@H](C)n1c(Br)nc2c1c(=O)[nH]c(=O)n2C	189494	SVSPOEAZYCDBKE-BYPYZUCNSA-N	315.127	0.336	0	40	DCAB	
CC(=O)Nc1ccc(S(=O)(=O)Oc2nccnc2N)cc1	1591888	NRSLNENVHRYUQL-UHFFFAOYSA-N	308.319	0.785	0	40	DCAB	
CCNC(=O)NC(=O)CN1C(=O)NC2(CCCCCC2)C1=O	3516635	ACCQBGRBEIWXFS-UHFFFAOYSA-N	310.354	0.477	0	40	DCAB	
C[C@H]1Cc2ccccc2N1S(=O)(=O)c1c[nH]c(=O)[nH]c1=O	5375885	WKYHOIBUJUWCEH-QMMMGPOBSA-N	307.331	0.203	0	40	DCAB	
Cn1c(=O)c2sccc2n(CC(=O)NC[C@H]2CCCO2)c1=O	6679515	DMKRCNIHZOUCMW-SECBINFHSA-N	323.374	0.057	0	40	DCAB	
COCC(=O)NCC[C@H]1CCCCN1C(=O)c1c[nH]nc1C	19748996	KLRSYMRBLBHXRY-GFCCVEGCSA-N	308.382	0.866	0	40	DCAB	
CCCCN1C(=O)NC(=O)/C(=C(/C)NCCCN(C)C)C1=O	20328516	WNRATIPTDKTCQE-VAWYXSNFSA-N	310.398	0.680	0	40	DCAB	
O=C(C1CCC1)N1CCN(S(=O)(=O)c2cccnc2)CC1	33089819	PWCNWBAKYMGPIK-UHFFFAOYSA-N	309.391	0.715	0	40	DCAB	
CCn1ncc(NC(=O)[C@H]2CC=CC[C@@H]2C(=O)O)c1C(N)=O	36610985	BXBPAUOXWJHYNP-IUCAKERBSA-N	306.322	0.607	0	40	DCAB	
Cc1cc(C(=O)NCC(=O)N2CCCC2)c2c(C)nn(C)c2n1	40488907	HBCUBAFUQYKZPE-UHFFFAOYSA-N	315.377	0.937	0	40	DCAB	
O=C(NC[C@H]1CCCO1)NC1CCN(c2ncccn2)CC1	44945762	LQIJXXVMYWLPLI-CYBMUJFWSA-N	305.382	0.924	0	40	DCAB	
C[C@H](NC(=O)C1=NN(C)C(=O)CC1)c1nnc2n1CCCCC2	46353654	PQGUIDQAGVEKBY-JTQLQIEISA-N	318.381	0.790	0	40	DCAB	
C[C@@H](CNC(=O)N[C@H]1CCS(=O)(=O)C1)N1CCCC[C@H]1C	60894708	YGBVPAKDEUUOHY-AGIUHOORSA-N	317.455	0.736	0	40	DCAB	
CNC(=O)CN1CCC(NC(=O)NCc2ccc(C)n2C)CC1	65440527	SFLOABSXMSLOCS-UHFFFAOYSA-N	321.425	0.343	0	40	DCAB	
CNC(=O)[C@H]1CCCN1S(=O)(=O)c1cccc(F)c1F	69419478	XWEZONLLJKWTJK-SECBINFHSA-N	304.318	0.864	0	40	DCAB	
CCc1nc2n(n1)C[C@@H](NCC(=O)Nc1cccnc1)CC2	69652273	FAUDEPBMNLTOBN-LBPRGKRZSA-N	300.366	0.779	0	40	DCAB	
CN(C1CCN(c2ncnc3[nH]ncc23)CC1)S(C)(=O)=O	69693000	VCRICXCUJRXDML-UHFFFAOYSA-N	310.383	0.213	0	40	DCAB	
Cc1ccccc1CN1CCN([C@@H]2CS(=O)(=O)C[C@@H]2O)CC1	84243924	WVOCCNFSZVPIKU-CVEARBPZSA-N	324.446	0.271	0	40	DCAB	
NC(=O)[C@@H]1CCCCN1C(=O)CNC(=O)CC1CCCCC1	95957827	KDOWKWRVHKKFCR-ZDUSSCGKSA-N	309.410	0.939	0	40	DCAB	
CCn1nnc2c1[C@@H](COC)CN(C(=O)c1ccncn1)C2	96045520	QTKNTIRNIYCFJD-SNVBAGLBSA-N	302.338	0.474	0	40	DCAB	
O=C(N1CCCC1)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1	96054449	XZUJRKRSZMYWHZ-OLZOCXBDSA-N	303.366	0.582	0	40	DCAB	
O=C1CC[C@H](C(=O)N2CCN(c3cc(F)ccc3F)CC2)N1	96456096	WAGXYOVPYXNEBF-GFCCVEGCSA-N	309.316	0.892	0	40	DCAB	
C[C@@H]1CCCN(CCNS(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)C1	106074585	FMCSATAFCSYAIG-MGPQQGTHSA-N	319.471	0.662	0	40	DCAB	
CN1Cc2ccnn2C[C@@H](CNS(=O)(=O)c2ccccc2)C1	248081253	AJVRRJSJLDCLST-ZDUSSCGKSA-N	320.418	0.923	0	40	DCAB	
CC(=O)N1CCC[C@@H]1C(=O)N1CC[C@](O)(CN2CCCC2)C1	257218250	DCJWFJKXYLDZOB-ZBFHGGJFSA-N	309.410	0.057	0	40	DCAB	
CN1CC=C(CNC(=O)Cn2c(=O)n(C)c3ccccc32)CC1	271869909	LLEJUXKXLUHUOI-UHFFFAOYSA-N	314.389	0.718	0	40	DCAB	
CCOC[C@@H]1CCS(=O)(=O)C12CN(C(=O)C1(F)CC1)C2	306131469	KFPXJIMBXLDFDB-JTQLQIEISA-N	305.371	0.541	0	40	DCAB	
COc1ncccc1C(=O)NCc1nc(-c2cnn(C)c2)no1	390831261	QTTWYFAEVDHJFY-UHFFFAOYSA-N	314.305	0.804	0	40	DCAB	
CC(=O)c1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)nc1	408012110	ZYJFRHPNDHOWTO-AWEZNQCLSA-N	323.418	0.593	0	40	DCAB	
Cn1cncc1CN1C[C@@H]2OCCN(c3cnccn3)[C@H]2C1	503728803	KOLLFYROXYHVGH-KBPBESRZSA-N	300.366	0.300	0	40	DCAB	
CNC(=O)C[C@H]1CN(C(=O)c2cncc(C)c2)Cc2ccnn21	585095145	FGYOSUJRTMDJQI-AWEZNQCLSA-N	313.361	0.920	0	40	DCAB	
CC(C)NC(=O)c1cn2c(n1)[C@@H](C)N(C(=O)[C@@H]1CCOC1)CC2	585096649	XXLIXYSXQSEXHF-VXGBXAGGSA-N	320.393	0.961	0	40	DCAB	
CC(C)C(=O)N1C[C@@H]2COCCN2C2(C1)CN(C1CCC1)C2	604381668	KJQKWVMAQLUENY-OAHLLOKOSA-N	307.438	0.792	0	40	DCAB	biogenic,in-vitro
CNC(=O)[C@@]12CCOC[C@@H]1CN(C(=O)NCc1nccs1)C2	1548453507	XZNIDJKAJXAFQS-IINYFYTJSA-N	324.406	0.437	0	40	DCAB	
CN1C(=O)CC[C@H]1c1nc(CNC(=O)c2cccnc2)no1	1775964158	UUXPMEOUFKGFMB-JTQLQIEISA-N	301.306	0.688	0	40	DCAB	biogenic,in-vitro
Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1	38346	WDXUSIDRWUUKJN-UHFFFAOYSA-N	319.361	0.214	0	40	DCAB	
O=C(O)[C@@H]1O[C@H](Oc2cccc3ccccc23)[C@@H](O)[C@H](O)[C@H]1O	967872	KEQWBZWOGRCILF-SSZWKKLZSA-N	320.297	0.111	0	40	DCAB	
Cn1c(=O)c2c(nc(Cc3ccccc3)n2CCO)n(C)c1=O	1649296	IFGDSEHAXAFWOH-UHFFFAOYSA-N	314.345	0.017	0	40	DCAB	
CCCCN(C[C@H](O)Cn1cccn1)C[C@@H](O)Cn1cccn1	1900519	GRILMJRDQXJGMC-IYBDPMFKSA-N	321.425	0.604	0	40	DCAB	
Nc1c(NC[C@@H]2CCCO2)c(=O)[nH]c(=O)n1Cc1ccccc1	3272858	NWLKCGNIXRBJHY-LBPRGKRZSA-N	316.361	0.758	0	40	DCAB	
N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)O	4533519	XMAUFHMAAVTODF-QWHCGFSZSA-N	302.334	0.092	0	40	DCAB	endogenous,in-man
CC(C)NC(=O)CNC(=O)Cn1cnc2ccccc2c1=O	8152488	RMWVAOLEHMSXLJ-UHFFFAOYSA-N	302.334	0.037	0	40	DCAB	biogenic
O=C(O)CS(=O)(=O)c1c(F)c(F)c(C(=O)O)c(F)c1F	12409795	KOYYEGHJICHMLK-UHFFFAOYSA-N	316.184	0.800	0	40	DCAB	
O=C(NC1CC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	17122216	VIOYXRFKZOQGFX-UHFFFAOYSA-N	310.375	0.600	0	40	DCAB	
CCc1cnc2c(c1N[C@H](CC)CO)c(=O)n(C)c(=O)n2C	22767708	UITGOGDEDDCAMY-SNVBAGLBSA-N	306.366	0.377	0	40	DCAB	
Cc1ccc(NC(=O)CSc2nncc(=O)n2N)cc1C	27546210	GGBRBKCEPYNKJZ-UHFFFAOYSA-N	305.363	0.700	0	40	DCAB	
CN(C)c1nc(N)nc(CN2CCC(NC(=O)C3CC3)CC2)n1	30284281	QYZHOQYZUZZWIV-UHFFFAOYSA-N	319.413	0.010	0	40	DCAB	
C[C@@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCC(O)CC1	32759379	BOCVBMLAKOPDHI-NSHDSACASA-N	303.362	0.817	0	40	DCAB	
Cn1cnnc1CNC(=O)N1CCN(Cc2cccs2)CC1	32803536	TXRREZUIKCYAMZ-UHFFFAOYSA-N	320.422	0.904	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)O)CC2)cc1C	35126650	MSDPGMDRHBDDPT-UHFFFAOYSA-N	312.391	0.694	0	40	DCAB	
COc1ncccc1CNC(=O)N(C)[C@@H]1CCS(=O)(=O)C1	44968813	QNYBIVAMCOYZDG-LLVKDONJSA-N	313.379	0.419	0	40	DCAB	
Cc1ccc(O)c(C(=O)NCCCN(C)S(C)(=O)=O)c1	48261400	QKXQKLXGVUWFSF-UHFFFAOYSA-N	300.380	0.712	0	40	DCAB	
Cc1noc([C@@H]2CCCN(C(=O)[C@H]3CCS(=O)(=O)C3)C2)n1	54662021	AOHYSANOCSRIHJ-MNOVXSKESA-N	313.379	0.519	0	40	DCAB	
C[C@@H](NC(=O)N[C@@H]1c2ccccc2C[C@@H]1O)c1nncn1C	57004918	PMNNVQSAFTVXML-JIMOISOXSA-N	301.350	0.834	0	40	DCAB	
CS(=O)(=O)N1CCN(c2cccc3sc(N)nc23)CC1	57327837	IHBSIOZHSPVENG-UHFFFAOYSA-N	312.420	0.960	0	40	DCAB	
c1cc(CN2CCN(c3ccc4nnnn4n3)CC2)cs1	57369336	YLTQSAKLGCILAX-UHFFFAOYSA-N	301.379	0.903	0	40	DCAB	
COCCN(CC(N)=O)S(=O)(=O)c1ccc(F)cc1Cl	58191569	MJAIWMVJOJDIGO-UHFFFAOYSA-N	324.761	0.602	0	40	DCAB	
CCC[C@@H](NC(N)=O)C(=O)NCCNC(=O)c1ccccc1F	68027399	XIAWUDLDERJKAP-GFCCVEGCSA-N	324.356	0.509	0	40	DCAB	
COC[C@@]1(C)NC(=O)N(C[C@H](O)COc2cccc(C)c2)C1=O	69418773	HKQHITDFCLXJOJ-BLLLJJGKSA-N	322.361	0.692	0	40	DCAB	
Cc1nnc(NC(=O)C2CN(S(=O)(=O)C3CC3)C2)s1	70838765	GGWHURRFAYKJDK-UHFFFAOYSA-N	302.381	0.209	0	40	DCAB	
C[C@@H](C(=O)NCCS(C)(=O)=O)N1CCc2ccccc2C1	71897896	LALRCQJUIMFCKH-LBPRGKRZSA-N	310.419	0.594	0	40	DCAB	
CCc1nc(CN2CCO[C@@H](Cn3nc(C)nc3C)C2)no1	75133046	HVTMGLNMDQRHOB-GFCCVEGCSA-N	306.370	0.741	0	40	DCAB	
CC(C)c1nc([C@H]2CCCN2CC(=O)N2CCNC2=O)no1	75581761	IGAMVABUCFFEDT-SNVBAGLBSA-N	307.354	0.882	0	40	DCAB	
CCS(=O)(=O)CCN1CC[C@H](N(C)Cc2ncc(C)o2)C1	84811056	WSZRBEBMDZCEPK-ZDUSSCGKSA-N	315.439	0.924	0	40	DCAB	
CN(CCNC(=O)N1CCNC(=O)CC1)Cc1ccc(F)cc1	89346245	KXGJPQMYNXRMPZ-UHFFFAOYSA-N	322.384	0.789	0	40	DCAB	
O=C1NC[C@H](C(=O)NC[C@@H](c2ccco2)N2CCCCC2)N1	89794426	XVPPRSQTKUINDN-NEPJUHHUSA-N	306.366	0.604	0	40	DCAB	
COCCn1cc2c(n1)[C@H](CNC(=O)N1CCCC1)OCC2	96044338	HTLDTINPSMXZHD-ZDUSSCGKSA-N	308.382	0.949	0	40	DCAB	
O=C(NCCCN1CCOCC1)[C@H]1[C@@H]2CC[C@H](C2)[C@H]1C(=O)O	100798988	AJKNOOFLFCMNDP-YIYPIFLZSA-N	310.394	0.572	0	40	DCAB	
C[C@@H](NC(=O)N1CCO[C@@H](C(N)=O)C1)c1cccc(F)c1F	165858846	XDAVBTXGKHMXFI-LDYMZIIASA-N	313.304	0.922	0	40	DCAB	
CCOC[C@@H]1CCS(=O)(=O)C12CN(Cc1cnn(C)c1)C2	248117682	JARIIXMROSJLJN-ZDUSSCGKSA-N	313.423	0.446	0	40	DCAB	
CCN1C(=O)CCc2cc(S(=O)(=O)N(C)CCO)ccc21	257173304	JCTZYPBVCGGWTI-UHFFFAOYSA-N	312.391	0.599	0	40	DCAB	
CC(=O)Nc1cc(C(=O)N2CC[C@@]3(CCCO3)[C@@H](O)C2)ccn1	257210379	BUKDZDCJUAMUPV-BBRMVZONSA-N	319.361	0.796	0	40	DCAB	
Cn1nccc1-c1cnc(C[C@H]2CCN(S(C)(=O)=O)C2)cn1	257272665	NDJFFJQMDWUFDD-LLVKDONJSA-N	321.406	0.701	0	40	DCAB	
CN(C)C[C@]1(O)CCN(C(=O)Cn2ccc(C(F)(F)F)n2)C1	257295532	QYSNWERIAGLEDN-GFCCVEGCSA-N	320.315	0.427	0	40	DCAB	
COc1ccc(C)cc1CC(=O)N1CCN(C)C[C@H](C(N)=O)C1	257332517	XXQIKOPHWJJHQN-AWEZNQCLSA-N	319.405	0.422	0	40	DCAB	
CCOC[C@@H]1CCS(=O)(=O)C12CN(C(=O)[C@@H]1C[C@H]1C)C2	306140878	VFZDAKVWGSTIKR-GRYCIOLGSA-N	301.408	0.695	0	40	DCAB	
CCS(=O)(=O)N1CC2(C[C@H](OCC(=O)N(C)C)CS2)C1	575402310	ABJFQPBDAQZMRI-JTQLQIEISA-N	322.452	0.001	0	40	DCAB	
O=C(c1cccs1)N1CCC(N2C(=O)COCC2=O)CC1	575608252	MMAIDJFZQQUVOT-UHFFFAOYSA-N	308.359	0.738	0	40	DCAB	
O=C(C1CC(O)C1)N1CC[C@@]2(CC(=O)N(c3cncnc3)C2)C1	585101574	FROMNYGIVHEVCI-IJGSQOGDSA-N	316.361	0.203	0	40	DCAB	
O=C(C1CC(O)C1)N1CC[C@@H]2CN(CC3CC3)CCO[C@@H]2C1	585108300	UMWLTBGJHYCWRA-PRLABOORSA-N	308.422	0.717	0	40	DCAB	
O=C(Cc1ccc2c(c1)CCCO2)NC[C@@H]1COC[C@@H](O)[C@H]1O	585285730	RFWSVPCZTSMFDK-CPUCHLNUSA-N	321.373	0.039	0	40	DCAB	
CC(C)CN(C(=O)/C=C/c1ccnn1C)[C@@H]1COC[C@@H](O)[C@H]1O	585286955	PCQGRSNOTHEXCL-HQONHFRSSA-N	323.393	0.039	0	40	DCAB	
CCc1ccc(CN2CCN(C(=O)C3(O)CNC3)CC2)cc1	1550200814	XKGYOKVZFAQTGN-UHFFFAOYSA-N	303.406	0.228	0	40	DCAB	
O=C(c1cncc(F)c1)N1CCN(c2ncc(F)cn2)C(=O)C1	1775966310	XICJIQQWASOTNV-UHFFFAOYSA-N	319.271	0.639	0	40	DCAB	
O=C(NC[C@@H]1CCCO1)N1CCN(c2cccnc2)C(=O)C1	1775986042	QOBUEQIVBDOADU-ZDUSSCGKSA-N	304.350	0.619	0	40	DCAB	
CN(CC1CN(c2ncncc2F)C1)S(=O)(=O)C1CC1	1888849577	ZQEMXFOUSHDTGV-UHFFFAOYSA-N	300.359	0.476	0	40	DCAB	
CCC1=NC(=O)[C@]2(CC[C@@H]3CN(S(=O)(=O)C4CC4)C[C@@H]32)N1	2055714484	CPDFHAHGFHTSRO-OLUVUFQESA-N	311.407	0.498	0	40	DCAB	
Cc1noc(C[C@@H]2C[C@H]3CN(CC(=O)N4CCCC4)C[C@H]3O2)n1	2055771625	NHHWBXKDLTXLAB-MELADBBJSA-N	320.393	0.632	0	40	DCAB	
O=C(Cn1cnnn1)N1CCC[C@@]2(CCCN(CC3CC3)C2)C1	2056223765	DYAMTPHOXTVYQR-MRXNPFEDSA-N	318.425	0.788	0	40	DCAB	
Cc1nc(CCNC(=O)N[C@@H]2CCS(=O)(=O)C2)cs1	47594806	YDPNKSGLXDZMLR-SNVBAGLBSA-N	303.409	0.480	0	40	DCAB	
CN1CCN(C(=O)[C@@H]2CC(=O)N(Cc3ccccn3)C2)CC1	47614655	HNOYIKRZLPYPCY-CYBMUJFWSA-N	302.378	0.204	0	40	DCAB	
C[C@H]1CN(C[C@@H](O)Cn2ncc3ccccc3c2=O)C[C@@H](C)O1	106830532	MBNRMGZISLNHAU-VNHYZAJKSA-N	317.389	0.867	0	40	DCAB	
O=C1O[C@H](C(=O)NCCNc2cnccn2)Cc2ccccc21	44913680	ZKQBCYZHBIAEKC-ZDUSSCGKSA-N	312.329	0.786	0	40	DCAB	
CNS(=O)(=O)c1cccc(C(=O)N(C)[C@H](C)COC)c1	44973267	AZSCIVFVOWQPDN-SNVBAGLBSA-N	300.380	0.702	0	40	DCAB	
C=CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1	36334911	RRRYYTQDHRGRTN-UHFFFAOYSA-N	310.375	0.510	0	40	DCAB	
OC[C@@H]1O[C@@H](Oc2ccc3ccccc3c2)[C@@H](O)[C@H](O)[C@H]1O	2539686	MWHKPYATGMFFPI-ARKGTOAJSA-N	306.314	0.019	0	40	DCAB	
COCCN1C[C@H](C(=O)NC[C@@H]2Cc3ccccc3O2)CC1=O	46277568	DBJZYGUZOKSUPI-KGLIPLIRSA-N	318.373	0.601	0	40	DCAB	
CC[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1NCc1ccc(CO)o1	84736340	YSORVVREZOPIDB-RISCZKNCSA-N	316.423	0.922	0	40	DCAB	
Nc1nccnc1C(=O)OCC(=O)N1CCc2ccccc2C1	5040507	ZOCVRZRGJUGIMR-UHFFFAOYSA-N	312.329	0.801	0	40	DCAB	
CCN(C)CCNC(=O)C1CCN(C(=O)N2CCCC2)CC1	65444130	NLXUEDBWRFAKTE-UHFFFAOYSA-N	310.442	0.982	0	40	DCAB	
CCOc1ncnc2c1CN(CCC(=O)N1CCOCC1)CC2	65478894	YYZOWSHENRWOLQ-UHFFFAOYSA-N	320.393	0.482	0	40	DCAB	
CCN1CCN(CCCNC(=O)N[C@H](C)c2nncn2C)CC1	65415726	KWQFYTVYQVJLBN-CYBMUJFWSA-N	323.445	0.203	0	40	DCAB	
COc1ncnc2c1CN(CC(=O)Nc1cc(C)no1)CC2	65542358	LYTRDAFIOQGRMW-UHFFFAOYSA-N	303.322	0.778	0	40	DCAB	
CC[C@@](C)(CNC(=O)N[C@@H](C)c1nncn1C)N1CCOCC1	65566920	QYXUDKSOFXGUEH-WFASDCNBSA-N	324.429	0.676	0	40	DCAB	
COc1cc([C@@H]2CC(=O)N=C3N=CNN32)cc(OC)c1OC	409376294	WTOFHJFLNMLQLJ-VIFPVBQESA-N	304.306	0.888	0	40	DCAB	
COC(=O)c1cn(C)nc1S(=O)(=O)N1CCC[C@H](C)C1	67245712	UNFPKCCSMSUCBX-VIFPVBQESA-N	301.368	0.627	0	40	DCAB	
O=C1NC(=O)C2(CCN(C(=O)c3cc(C4CC4)[nH]n3)CC2)N1	71798156	KRHDRUAZWVBFOD-UHFFFAOYSA-N	303.322	0.101	0	40	DCAB	
C[C@H](C(=O)N1CCCC[C@@H]1Cn1cccn1)N1CCOCC1	71865414	YIWPISJRTFORBK-HUUCEWRRSA-N	306.410	0.985	0	40	DCAB	
O=C(c1sccc1-n1cnnn1)N1CCN(C2CC2)CC1	71836669	LUYFQPURUJLMJY-UHFFFAOYSA-N	304.379	0.644	0	40	DCAB	
CCNC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1	8327579	USNQYIFPHUWCDY-UHFFFAOYSA-N	315.370	0.862	0	40	DCAB	
CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1sc(=O)[nH]c1C	71922157	KGEJAMXVSCQAQH-QMMMGPOBSA-N	319.408	0.034	0	40	DCAB	
CCn1ccnc1CN1CCN(C[C@@H](O)Cn2cccn2)CC1	69418153	HQCIXKJPPRABTL-OAHLLOKOSA-N	318.425	0.278	0	40	DCAB	
Cc1c(=O)c(=O)c2c3cnc4c(C)c(=O)c(=O)c(c5cnc1c52)c43	70454302	IYJROSHTUKCVIW-UHFFFAOYSA-N	316.272	0.898	0	40	DCAB	biogenic
CN(C)CCN1C[C@H](C(=O)NCCc2ccc(F)cc2)CC1=O	72284067	GRSQTVFVXIHNFD-CQSZACIVSA-N	321.396	0.895	0	40	DCAB	
CC/C=C(\C)C(=O)N1CSC[C@@H]1C(=O)NCC(=O)OC	97299721	FLNQEBALFLZMGG-NAZIUFLLSA-N	300.380	0.533	0	40	DCAB	
Cn1ccc(C(=O)N2C[C@@H]3c4ccccc4S(=O)(=O)[C@@H]3C2)n1	306142105	WPSGHJXAUGRTMT-BXUZGUMPSA-N	317.370	0.816	0	40	DCAB	
CCc1noc([C@H](C)N2CC[C@@H](N3CCN(C(C)=O)CC3)C2)n1	1045993723	ZKTBJESKWAJOMM-GXTWGEPZSA-N	321.425	0.931	0	40	DCAB	
Cn1ncc(C(=O)N[C@@H]2CCS(=O)(=O)C2)c1-n1cccc1	43076052	WAXDFFMRQLXUAL-SNVBAGLBSA-N	308.363	0.128	0	40	DCAB	
CS(=O)(=O)C1(CNC(=O)N2C[C@@H](N)C3(CCC3)C2)CC1	1553497733	ZEIZCHDNFFIBAD-SNVBAGLBSA-N	301.412	0.086	0	40	DCAB	
COc1ccc(CN2C[C@H]3C[C@@H](O)CN3C[C@H]2C)cc1CO	72324811	KINNXLJQNIFESD-DAXOMENPSA-N	306.406	0.827	0	40	DCAB	
CN(C)c1nc([C@H]2CCN(C(=O)c3ccccn3)C2)cc(=O)[nH]1	72395205	FEEWBRFFRMIGEF-NSHDSACASA-N	313.361	0.861	0	40	DCAB	
CS(=O)(=O)[C@@H]1[C@H](c2ccc(Br)cc2)[C@@]1(N)CO	218195388	QCSIBHHRBPDCHR-AXFHLTTASA-N	320.208	0.649	0	40	DCAB	
O=C(Cn1c(O)nc2ccccc2c1=O)N1C[C@H]2CC[C@H]1CN2	565151998	ULGGSWSGWVMTJE-MNOVXSKESA-N	314.345	0.065	0	40	DCAB	
CCOCCCNS(=O)(=O)c1cnc(NC(C)=O)s1	223811736	NLKJTKIMBUHRAK-UHFFFAOYSA-N	307.397	0.806	0	40	DCAB	
Cc1ncsc1CCOC(=O)c1cn(CC(=O)N(C)C)nn1	96404071	RMKORBPBDXOHKK-UHFFFAOYSA-N	323.378	0.531	0	40	DCAB	
c1cc(CN2CCCn3c(nnc3Cn3cnnc3)C2)ccn1	96259675	SSMBFZFJWNKYOC-UHFFFAOYSA-N	310.365	0.719	0	40	DCAB	
CN1CCOc2ccc(NC(=O)N3CCNC3=O)cc2C1=O	96098405	MLQCKOUJZLLDQW-UHFFFAOYSA-N	304.306	0.708	0	40	DCAB	
Cn1cc(CN2CCC[C@]3(CCN(S(C)(=O)=O)C3)C2)cn1	96046997	KAHXKVAMUSJKNW-AWEZNQCLSA-N	312.439	0.668	0	40	DCAB	
CN(C)Cc1nn(C)c2c1CCN(C(=O)c1cnccn1)C2	96255886	KSVJAHACSSEXDZ-UHFFFAOYSA-N	300.366	0.470	0	40	DCAB	
CN(C)C(=O)CO[C@H]1CN(C2CCOCC2)Cc2cccn2C1	247988989	LBSSVDWBBBRUTF-MRXNPFEDSA-N	321.421	0.956	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCO[C@H](c3ccncc3)C2)c1	257223003	DVLWHQDBDZNDMM-LBPRGKRZSA-N	308.363	0.577	0	40	DCAB	
CNC(=O)CCNC(=O)c1ccc(CSc2ncn[nH]2)cc1	63779126	CWBWXQICOGWLAZ-UHFFFAOYSA-N	319.390	0.963	0	40	DCAB	
COCC(=O)N[C@@H]1CN(Cc2ccc3cc[nH]c3c2)C[C@H]1O	585261116	BIDQWUWOHKJTHK-HUUCEWRRSA-N	303.362	0.476	0	40	DCAB	
CNC(=O)c1ccc(S(=O)(=O)NCCc2cccnc2)cc1	48302187	SULOMACMXZZYML-UHFFFAOYSA-N	319.386	0.962	0	40	DCAB	
Cc1cc(NC(=O)Cn2c(-c3ncccn3)noc2=O)on1	58295208	HHMIEVKZEWKKPA-UHFFFAOYSA-N	302.250	0.228	0	40	DCAB	
CC(C)(C)OC(=O)N1CC[C@@]2(C1)[C@@H](C(=O)O)CCS2(=O)=O	91302942	JLGMRHTZBBORJA-NOZJJQNGSA-N	319.379	0.885	0	40	DCAB	
C[C@H](C(=O)NC[C@H]([C@H]1CCOC1)N1CCOCC1)n1cccn1	106066240	QPJAJKFOCYWIJB-QLFBSQMISA-N	322.409	0.298	0	40	DCAB	
COC[C@H](C)NS(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H](C)O2	12187768	XGNBAXUDEADLSG-DTWKUNHWSA-N	314.363	0.719	0	40	DCAB	
CCOc1ccc(S(=O)(=O)NCCO)cc1NC(=O)CC	408696360	AIFPPRJCEJUVOW-UHFFFAOYSA-N	316.379	0.704	0	40	DCAB	
COCCOc1cc(C(=O)N2CCC(C(N)=O)CC2)ccn1	245170829	XIEKTDLHVYQWBG-UHFFFAOYSA-N	307.350	0.444	0	40	DCAB	
C[C@H](C(=O)NC1CCCC1)N1CCN(CC(=O)NC2CC2)CC1	23256964	PRWQGWALDUCINE-CYBMUJFWSA-N	322.453	0.330	0	40	DCAB	
O=C(Cc1ccsc1)NCCOCCN1C(=O)CCC1=O	1565523513	QEUGCYZCFJIOMY-UHFFFAOYSA-N	310.375	0.572	0	40	DCAB	
O=C(CN1C(=O)CSCC1=O)Nc1ccc2c(c1)OCO2	2710701	ZCHVQZXPKKYGPL-UHFFFAOYSA-N	308.315	0.456	0	40	DCAB	
CCN(C)C(=O)c1ncn2c1CC[C@H](C(=O)N1CCOCC1)C2	2055713635	PUGMJBVKASGSOB-LBPRGKRZSA-N	320.393	0.396	0	40	DCAB	
Cc1nc([C@H]2CC[C@@H](O)[C@H](NS(=O)(=O)C3CC3)C2)n(C)n1	2332241690	VWDHXKCJCVWQLD-MVWJERBFSA-N	314.411	0.202	0	40	DCAB	
CCNC(=O)NC(=O)[C@@H](C)Nc1ccc(NC(=O)COC)cc1	32771662	CRLWZJVIVYFTRX-SNVBAGLBSA-N	322.365	0.918	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)N[C@@H](C)c2cccnc2)n(C)c1	41976745	GXFCCOGFWHCPGU-JTQLQIEISA-N	322.390	0.819	0	40	DCAB	
Cn1cc(Cl)c(C(=O)N2CCN(c3ncccn3)CC2)n1	800699	GBJXIASPLYKFAF-UHFFFAOYSA-N	306.757	0.826	0	40	DCAB	
CNC(=O)OCc1nnn(-c2ccccc2)c1COC(=O)NC	1579411	GOXPUDUWRPHVIF-UHFFFAOYSA-N	319.321	0.979	0	40	DCAB	
COc1ccc(NC(=O)C[C@H]2SC[C@@H](C(=O)O)NC2=O)cc1	9288385	DQZWVUNXBSDSTJ-WDEREUQCSA-N	324.358	0.709	0	40	DCAB	
COC(=O)c1cccc(NC(=O)CCn2[nH]c(=O)ccc2=O)c1	12983721	LVICIMRIWBCYPM-UHFFFAOYSA-N	317.301	0.352	0	40	DCAB	
COc1cc(/C=c2\sc3ncnn3c2=O)cc(OC)c1OC	16733100	RXIWKXLJRRVHBV-WDZFZDKYSA-N	319.342	0.725	0	40	DCAB	
CN1CCN(CC(=O)NC[C@H]2COc3ccccc3O2)CC1	20745571	SQIHUGYNKMNEAI-ZDUSSCGKSA-N	305.378	0.190	0	40	DCAB	
COc1ccc(NC(=O)Cn2ncc(N(C)C)cc2=O)cn1	20997479	HFGVTHVJCZDYNO-UHFFFAOYSA-N	303.322	0.352	0	40	DCAB	
Cc1ccc(NC(=O)CN2CCN([C@H](C)C(N)=O)CC2)cc1	23249010	ALACSWXQSMHLEM-CYBMUJFWSA-N	304.394	0.425	0	40	DCAB	
Cn1ncc2c(NCc3cccc(S(N)(=O)=O)c3)ncnc21	24658635	RLTPXJWIZGXADH-UHFFFAOYSA-N	318.362	0.623	0	40	DCAB	
COc1ccc(CN(CC(N)=O)[C@@H]2CCS(=O)(=O)C2)cc1	27648964	NISYEPFFMGZQCT-GFCCVEGCSA-N	312.391	0.170	0	40	DCAB	
COc1cc(C(=O)N[C@H](C)[C@@H]2CCCO2)ccc1OCC(N)=O	27872973	ILYPSAZMLPLLKQ-PWSUYJOCSA-N	322.361	0.857	0	40	DCAB	
CC(=O)N1CCC(NC(=O)Cc2c(C)nc(C)[nH]c2=O)CC1	42358780	CRSSJDMBWMZRHH-UHFFFAOYSA-N	306.366	0.056	0	40	DCAB	
COc1ncccc1CNC(=O)NC[C@H]1CCS(=O)(=O)C1	45653494	HPUZLHPBERKLDA-SNVBAGLBSA-N	313.379	0.324	0	40	DCAB	
COc1cccc(OCCNS(=O)(=O)N2CCOCC2)c1	45810475	AVZNUIJVBWOMNL-UHFFFAOYSA-N	316.379	0.241	0	40	DCAB	
C[C@@H]1CNc2ncnc(N3CCN(S(C)(=O)=O)CC3)c2C1	46087812	RPAWNUYNRCJDOH-JTQLQIEISA-N	311.411	0.162	0	40	DCAB	
C[C@H](Cc1ccco1)NC(=O)[C@H]1CCCN1S(C)(=O)=O	48229909	DCRKDMBNJDBILQ-ZYHUDNBSSA-N	300.380	0.751	0	40	DCAB	
O=S1(=O)CC[C@H](Nc2cc(C(F)(F)F)nc3ncnn23)C1	51282958	MOTJWIGCDNHANV-LURJTMIESA-N	321.284	0.742	0	40	DCAB	
C[C@@H]1CN(C(=O)C2(NS(C)(=O)=O)CCCCC2)C[C@@H](C)O1	57180218	AYESOIWWEGOLEQ-VXGBXAGGSA-N	318.439	0.874	0	40	DCAB	
CN(C)[C@@H](CNC(=O)Cn1cccnc1=O)c1cccs1	65592682	HGRXWDRIUIHXPZ-NSHDSACASA-N	306.391	0.724	0	40	DCAB	
O=C(C[C@H]1NC(=O)N(c2ccc(F)cc2)C1=O)N1CCOCC1	71800149	SMJQOYRFCLFHLZ-GFCCVEGCSA-N	321.308	0.499	0	40	DCAB	
CN(C)C(=O)CNC(=O)[C@@H]1CCC(=O)N1Cc1cccs1	72239678	PIZNTZBUBUAIPZ-NSHDSACASA-N	309.391	0.444	0	40	DCAB	
CCOC(=O)[C@@H]1CCCN(C(=O)CN2CCOC(C)(C)C2)C1	73872110	UAMJFFNDKDRQGF-CYBMUJFWSA-N	312.410	0.899	0	40	DCAB	
NC(=O)[C@@H]1CCN(C(=O)c2ccc(-c3ccco3)[nH]c2=O)C1	75125440	OKUQAEXQTGUZII-SECBINFHSA-N	301.302	0.582	0	40	DCAB	
CNS(=O)(=O)CC(=O)N[C@@H]1C[C@@H]1c1cccc(F)c1F	83613580	GDFINXVOAHELGV-PSASIEDQSA-N	304.318	0.486	0	40	DCAB	
O=C(c1cn2cccnc2n1)N1CCN([C@@H]2CCC[C@H]2O)CC1	84614951	XJCVYLMUNAIRIB-ZIAGYGMSSA-N	315.377	0.401	0	40	DCAB	
C[C@@H](NC(=O)[C@@H]1CC(=O)N(C)C1)c1nnc2n1CCCCC2	89913876	QSPLIAFZEFRXOK-GHMZBOCLSA-N	305.382	0.660	0	40	DCAB	
CNC(=O)NCC(=O)NC[C@@H]1CCCN1Cc1ccccc1	90050155	JQLOUBVKGJYUDS-AWEZNQCLSA-N	304.394	0.696	0	40	DCAB	
CS(=O)(=O)NCCN1CC[C@@H]2[C@H](CCCN2C2CC2)C1	95432368	BGPPRHXOMFBJTR-TZMCWYRMSA-N	301.456	0.484	0	40	DCAB	
CC(=O)N1CCOC[C@@]2(CN(Cc3ccncc3)CCO2)C1	96049914	JCOQUFKSSBQDTP-MRXNPFEDSA-N	305.378	0.531	0	40	DCAB	
Cn1cnc(S(=O)(=O)NC[C@@](O)(c2ccco2)C2CC2)c1	96098344	UGPMBIGPJUMUIQ-ZDUSSCGKSA-N	311.363	0.589	0	40	DCAB	
CCN1CCNC(=O)C12CCN(C(=O)c1ccccn1)CC2	96230159	YFEVPGNKJNXLTB-UHFFFAOYSA-N	302.378	0.508	0	40	DCAB	
CCCn1[nH]cc/c1=N\C(=O)CN1CCn2c(nc(C)c2C)C1	104183071	XVLORWQIFJYBQC-XMHGGMMESA-N	316.409	0.983	0	40	DCAB	
Cc1cc(=O)n(CC(=O)N[C@@H]2CC[C@@H]3OCCO[C@H]3C2)cn1	244933133	CCWQNFPFSYIRHE-AGIUHOORSA-N	307.350	0.004	0	40	DCAB	
CS(=O)(=O)N1CC[C@H](Cc2nccnc2-c2cn[nH]c2)C1	257239538	HPTSUKHIIVCFAV-SNVBAGLBSA-N	307.379	0.691	0	40	DCAB	
CNC(=O)[C@@]1(C)CN(C(=O)c2cc(C(C)(C)C)n[nH]2)CCO1	257314465	UXCKTKPNJITDJK-OAHLLOKOSA-N	308.382	0.684	0	40	DCAB	
Nc1nccnc1C[C@@H]1CCCN(S(=O)(=O)c2cn[nH]c2)C1	257335800	YLXXCLJLESOKGF-JTQLQIEISA-N	322.394	0.425	0	40	DCAB	
CN(C)S(=O)(=O)N1CCC[C@@H]1c1cnc(-c2ncc[nH]2)cn1	257337182	YRTPZVATYWZGLI-GFCCVEGCSA-N	322.394	0.810	0	40	DCAB	
CC(C)n1cc(S(=O)(=O)NC2(CN)CCOCC2)cn1	528056934	QPTUXYOGQLUOML-UHFFFAOYSA-N	302.400	0.250	0	40	DCAB	
CCNS(=O)(=O)[C@@H]1CCN([C@H](C(=O)O)c2ccccc2)C1	565837456	DKIWUMCDNYNROT-OLZOCXBDSA-N	312.391	0.826	0	40	DCAB	
CC(C)C(=O)N1C[C@H]2OC[C@H](CNC(=O)c3ccnn3C)[C@H]2C1	575403516	FXHGOJZPDZLPRO-OUCADQQQSA-N	320.393	0.279	0	40	DCAB	
CNC(=O)C[C@H]1CN(C(=O)c2cccc(O)c2)Cc2ccnn21	585095358	RAEWWYBQGXXOKR-ZDUSSCGKSA-N	314.345	0.922	0	40	DCAB	
COC[C@]1(CC(=O)NCc2nccn2C)CCCN1C(C)=O	585280298	DRCKJEGPZFCXRR-OAHLLOKOSA-N	308.382	0.454	0	40	DCAB	
CNC(=O)C[C@@H]1OC(C)(C)C[C@]12CCCN2CC(=O)N(C)C	585290836	HLOGJZVUKASLHH-BLLLJJGKSA-N	311.426	0.613	0	40	DCAB	
COCCN1CCC[C@@]12CCCN(C(=O)c1ncn(C)n1)CC2	1565544047	CBBRIROYBPBQLZ-MRXNPFEDSA-N	321.425	0.922	0	40	DCAB	
CCN1C(=O)CO[C@@H]2CN(C(=O)Cc3ccc(F)cn3)C[C@H]21	1565547691	ROCTWHOFKRKODI-CHWSQXEVSA-N	307.325	0.221	0	40	DCAB	
Cn1cnc2ncnc(N3CCN(c4ncncc4F)CC3)c21	1888888314	GCTGNRUKBYNNOM-UHFFFAOYSA-N	314.328	0.619	0	40	DCAB	
COc1nc(OC)nc(N2CCC(NC(=O)C3CCC3)CC2)n1	2298181564	HPHYCUSTXRXSCI-UHFFFAOYSA-N	321.381	0.774	0	40	DCAB	
CN(C)CCCNC(=O)CNc1nc(Cl)nc2[nH]cnc12	9047956	BVYQBGGXSAMMSU-UHFFFAOYSA-N	311.777	0.486	0	40	DCAB	
O=C1NC(=O)[C@@H]2[C@H]1Sc1[nH]c(=O)sc1[C@H]2c1ccco1	102004392	ZBSYMJOOCQVTLP-LYFYHCNISA-N	308.340	0.908	0	40	DCAB	
CN(C)C1(C(=O)NCCN2CCOCC2)Cc2ccccc2C1	72293081	PLJSGYCWXPTXHY-UHFFFAOYSA-N	317.433	0.534	0	40	DCAB	
CC(=O)N(Cc1noc(C)n1)[C@H]1CCN(C[C@@H]2CCCO2)C1	84281159	WMTVPLRXZDWKPT-KBPBESRZSA-N	308.382	0.980	0	40	DCAB	
Cc1c(C(=O)NC[C@@H]([C@@H]2CCOC2)N2CCOCC2)cnn1C	44911371	BQAPPMPZAQYJIW-HIFRSBDPSA-N	322.409	0.196	0	40	DCAB	
C[C@H](CNS(=O)(=O)N1CCOCC1)N(C)c1ccccc1	44936219	GBBZYTQHZPZJSX-CYBMUJFWSA-N	313.423	0.678	0	40	DCAB	
COCCNC(=O)[C@@H]1CN(c2ncccn2)C[C@H]2OCC[C@H]21	107710651	XTJNLLNEAPXWFL-YNEHKIRRSA-N	306.366	0.081	0	40	DCAB	
COc1ccc(CNC(=O)N[C@H]2CCC(=O)NC2)cc1OC	58315782	UBAZESSHBMVAQI-NSHDSACASA-N	307.350	0.782	0	40	DCAB	
O=C(NCCCN1CCOCC1)c1ccnc(-n2ccnc2)c1	48313344	YVXBPQJZEYRASZ-UHFFFAOYSA-N	315.377	0.719	0	40	DCAB	
O=C(NCc1cc(F)ccc1Br)[C@H]1C[C@@H](O)CN1	38039485	MBZFJPBBFNLXFS-MWLCHTKSSA-N	317.158	0.927	0	40	DCAB	
NC(=O)COc1ccccc1C(=O)Nc1cccc(C(N)=O)c1	9154169	YMGFGAJLTHEEEG-UHFFFAOYSA-N	313.313	0.902	0	40	DCAB	
CCN1C(=O)N[C@](C)([C@H]2CCCN(CC(=O)NC3CC3)C2)C1=O	95402596	JYWZEECPYZPRSG-MEDUHNTESA-N	322.409	0.307	0	40	DCAB	
CCn1c(C)cn2c3c(=O)n(CC(C)=O)c(=O)n(C)c3nc12	4314179	WOPBHJSTSIEBCY-UHFFFAOYSA-N	303.322	0.067	0	40	DCAB	
CCNC(=O)NC(=O)CN(CCC(N)=O)c1cccc(C)c1	65624030	FAJOEXSLAFOYCJ-UHFFFAOYSA-N	306.366	0.523	0	40	DCAB	
O=C(Cn1[nH]c(=O)c2ccccc2c1=O)NCCc1ccco1	7139202	YMORLMQLFOYIIK-UHFFFAOYSA-N	313.313	0.642	0	40	DCAB	
Cc1cc(N2CCC[C@@H](Cn3cc(C(=O)O)nn3)C2)nc(N)n1	67642641	GOZILLXNBKJXCA-SNVBAGLBSA-N	317.353	0.574	0	40	DCAB	
COc1ccc(CNC(=O)CNC(=O)C[C@H]2CCCO2)cc1	68362071	UDGNRUNGWNZSPO-CQSZACIVSA-N	306.362	0.997	0	40	DCAB	
COC(=O)CNC(=O)[C@H]1CCCN1C(=O)OCC(F)(F)F	68717480	IUPQETILXFMZOE-SSDOTTSWSA-N	312.244	0.439	0	40	DCAB	
CC(=O)N1CCC[C@@H]1[C@@H]1CCCN1CC(=O)NC1CCOCC1	71880480	NTHZKDRBNCSZFR-JKSUJKDBSA-N	323.437	0.757	0	40	DCAB	
O=C(Cn1c(-c2cnccn2)noc1=O)N1CCc2ccccc21	69461012	JSSYZUCUZCVSNY-UHFFFAOYSA-N	323.312	0.883	0	40	DCAB	
Cc1noc([C@H](C)N2CCN(Cc3cnn(CCO)c3)CC2)n1	69950503	LSUVTUHUWRFROC-LBPRGKRZSA-N	320.397	0.446	0	40	DCAB	
Cc1nc(CN2CCN([C@@H]3CCCN(C(C)C)C3=O)CC2)no1	95963695	RLXLHQVSUGBTDW-CQSZACIVSA-N	321.425	0.895	0	40	DCAB	
CC(C)(CNC(=O)[C@@H]1CNC(=O)N1)N1CCc2ccccc2C1	89761729	DRIXLYMXSMELQC-AWEZNQCLSA-N	316.405	0.621	0	40	DCAB	
O=c1c2nccnc2ncn1Cc1ccccc1-n1cncn1	32547814	LYKINBJQZQQFBD-UHFFFAOYSA-N	305.301	0.816	0	40	DCAB	
CC(C)n1cc(S(N)(=O)=O)c(I)n1	408717540	GPEXXYYXKLZMEJ-UHFFFAOYSA-N	315.136	0.716	0	40	DCAB	
NC(=O)[C@H]1CN(C(=O)c2ccncc2)CCN1Cc1ccccc1	72350912	QWHPJCLJHNUZSR-MRXNPFEDSA-N	324.384	0.894	0	40	DCAB	
CCN1CCO[C@@H](C(=O)NCCc2nc3ccccc3n2C)C1	74367720	TZLOESWJFVUEKF-OAHLLOKOSA-N	316.405	0.953	0	40	DCAB	
COc1cc([C@H]2CNC(=O)[C@@H]2C(=O)O)c(OC)c2c1OCO2	66091321	LWLGIQZIEVXYLB-VXNVDRBHSA-N	309.274	0.347	0	40	DCAB	
CC(C)(C)OC(=O)N1CCN(c2cnccn2)[C@@H](C(=O)O)C1	72202958	GDOHGVVLXKVTNC-SNVBAGLBSA-N	308.338	0.987	0	40	DCAB	
CCCNc1ccc(C(=O)O)cc1S(=O)(=O)NCCO	217456514	WCOGUDNHPUGMBI-UHFFFAOYSA-N	302.352	0.477	0	40	DCAB	
CN1CCN(C(=O)c2ccc(OCc3nnnn3C)cc2)CC1	96101305	CFRVMWVHFZIZID-UHFFFAOYSA-N	316.365	0.177	0	40	DCAB	
O=C(c1ccccn1)N1C[C@@H]2OCCN(C[C@H]3CCCO3)[C@@H]2C1	96246476	ZAPCJMSNIFSSQV-BMFZPTHFSA-N	317.389	0.786	0	40	DCAB	
O=S(=O)(C1CC1)N1CCn2cc(Cn3cccn3)nc2C1	96197357	BPYFDGNSWFKPGY-UHFFFAOYSA-N	307.379	0.436	0	40	DCAB	
O=C(NC[C@H]1C[C@@H]2CN(C(=O)c3ccno3)C[C@@H]2O1)C1CCC1	96251659	DZSRWBRYGSTOQH-BZPMIXESSA-N	319.361	0.820	0	40	DCAB	
CCS(=O)(=O)NCCCN1CCC(n2cccn2)CC1	95435329	ZRZCHWNKBMAYNL-UHFFFAOYSA-N	300.428	0.849	0	40	DCAB	
Cc1nccc([C@@H]2CCCN(C(=O)CNS(C)(=O)=O)C2)n1	257257167	KOIQKCSAHGLTMW-LLVKDONJSA-N	312.395	0.040	0	40	DCAB	
Cc1ccc(-n2c(=O)cc(N3CCN(C)CC3)[nH]c2=O)cc1	44019639	PVNCLZLFICDPFG-UHFFFAOYSA-N	300.362	0.586	0	40	DCAB	
NS(=O)(=O)CCNC(=O)[C@@H]1C[C@H]1c1cccc(F)c1F	76082803	VNRVETVBUQRRCA-DTWKUNHWSA-N	304.318	0.473	0	40	DCAB	
CO[C@H]1O[C@@H]2COc3ccccc3O[C@@H]2[C@H](NC#N)[C@H]1OC	5181779	UVUYLHDTRJMIOD-FQKPHLNHSA-N	306.318	0.652	0	40	DCAB	
COCCNC(=O)c1cc(N(C)S(C)(=O)=O)ccc1OC	13582776	MMXRDFCEDKGCPI-UHFFFAOYSA-N	316.379	0.467	0	40	DCAB	
NC(=O)c1cc(N2CCO[C@@H](C(=O)N3CCCC3)C2)ccn1	1888850325	PMTKDSRZMOKETP-CYBMUJFWSA-N	304.350	0.008	0	40	DCAB	
Cc1cnc(N(C)[C@H]2CCCN(c3cc(=O)n(C)cn3)C2)nc1	1889078001	DEVXUIAYHNOICS-ZDUSSCGKSA-N	314.393	0.984	0	40	DCAB	
CC[C@H](C)NC(=O)C(=O)NCc1n[nH]c(=O)c2ccccc12	9623306	VCDOHJVXKGBZLI-VIFPVBQESA-N	302.334	0.454	0	40	DCAB	
CCCc1nnsc1C(=O)N1CC(CN2C(=O)CCC2=O)C1	585148678	AEWJIPFVBDOLED-UHFFFAOYSA-N	322.390	0.712	0	40	DCAB	
C[C@H](O)CN1CC2=C(C1=O)[C@H](c1ccc(O)cc1)NC(=O)N2	8878064	FUHWWPOKRWUWRI-SDBXPKJASA-N	303.318	0.223	0	40	DCAB	
CC(=O)N1CCC[C@@H]1C(=O)NCc1ccnc(-n2cccn2)c1	40510784	HDKWUBOMHVVXKE-CQSZACIVSA-N	313.361	0.894	0	40	DCAB	
FC(F)(F)CN1CC[C@@H](CNc2ccc3nnnn3n2)C1	52412866	NWZKQSDPKLEAEW-QMMMGPOBSA-N	301.276	0.815	0	40	DCAB	
CCOC(=O)C1=NN[C@]2(CC(=O)N(c3cccc(C)c3)C2=O)C1	547399	DVRNOHVFGDDCGH-INIZCTEOSA-N	315.329	0.910	0	40	DCAB	
O=C1CN(C(=O)C2CCN(c3ccc(Cl)cn3)CC2)CCN1	33224974	NBGDOVXDDBMQKS-UHFFFAOYSA-N	322.796	0.910	0	40	DCAB	
COCC(=O)NCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1	12322164	XTJSISKADZJDLY-UHFFFAOYSA-N	313.317	0.371	0	40	DCAB	
O=C1CN(S(=O)(=O)c2ccccc2OC(F)(F)F)CCN1	23394749	KKVSQIYKIQSOIP-UHFFFAOYSA-N	324.280	0.706	0	40	DCAB	
O=C(O)CCc1nn2c3ccccc3n(CCO)c2nc1=O	969234	OJSPXOBVMMMYRO-UHFFFAOYSA-N	302.290	0.054	0	40	DCAB	
COc1cccc(NC(=O)Cn2cnc3c(cnn3C)c2=O)c1	2713062	COKIPQMOOFRIMI-UHFFFAOYSA-N	313.317	0.777	0	40	DCAB	
CCCn1c(S[C@H](C)c2nc(N)nc(N(C)C)n2)n[nH]c1=O	24975829	BRNYUBAZYNPCDD-SSDOTTSWSA-N	324.414	0.668	0	40	DCAB	
NC(=O)[C@H]1CCN(C(=O)[C@@H]2CCCN2Cc2ccccc2)C1	57174195	AVWGNDJOFLKKSK-GJZGRUSLSA-N	301.390	0.985	0	40	DCAB	
COc1cc(S(=O)(=O)NCCC[n+]2cc[nH]c2)ccc1F	101370765	VTWSXCMVTLVKFD-UHFFFAOYSA-O	314.362	0.819	0	40	DCAB	
CCC[C@@]1(C(=O)OC)N[C@@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@@H]21	20150389	VKWUBLVZBOKIQT-MEQWQQMJSA-N	320.345	0.867	0	40	DCAB	
NC(=O)CS(=O)(=O)Cc1noc(-c2ccc(Cl)cc2)n1	44938820	RBOPXYHZRHLRSI-UHFFFAOYSA-N	315.738	0.790	0	40	DCAB	
CN1CCN(C(=O)CSc2nnnn2-c2ccccc2)CC1	59565282	LVZPVLIWGLIHSL-UHFFFAOYSA-N	318.406	0.528	0	40	DCAB	
C[C@@H]1Oc2ccccc2O[C@H]1C(=O)N[C@H]1CCS(=O)(=O)C1	36435388	QKTYLFCIFJBHLI-OUJBWJOFSA-N	311.359	0.518	0	40	DCAB	
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H]2C(=O)O)c1	13027863	UABKTQZGZKBZPC-JTQLQIEISA-N	315.347	0.942	0	40	DCAB	
CC(=O)N1CCOC[C@]2(CC[C@H](CNCc3cccn3C)O2)C1	306127575	GCORNYRMGOKULO-SJORKVTESA-N	321.421	0.911	0	40	DCAB	
O=C(CN[C@H](CO)c1ccc(Cl)c(F)c1)N1CCOCC1	96006514	MNNXANWTBOMWDQ-CYBMUJFWSA-N	316.760	0.961	0	40	DCAB	
C[C@H]1CN(C(=O)CN2CCC(c3cnn(C)c3)CC2)CCO1	97203223	RWAKILMLOIBQBF-ZDUSSCGKSA-N	306.410	0.847	0	40	DCAB	
CC(=O)c1cccc(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@@H]32)c1	6719402	JRAMKMPCAPOWEP-NEPJUHHUSA-N	310.400	0.749	0	40	DCAB	
C[C@@H](NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)C1CC1	8155565	RFHLQTSATKTCTF-SECBINFHSA-N	308.359	0.746	0	40	DCAB	
Cn1ccnc1CN1CCN(CC(=O)NCc2ccco2)CC1	69453998	SNTKWKCJRWWSRB-UHFFFAOYSA-N	317.393	0.447	0	40	DCAB	
Cc1cnn(C[C@@H]2CN(CCCS(C)(=O)=O)CCO2)c1	69569706	YMACJNYCEGBJSN-ZDUSSCGKSA-N	301.412	0.327	0	40	DCAB	
COC(=O)CCN(C[C@@H]1CCCO1)C(=O)c1ccnc(C)n1	71908078	RKJKFSZNBYWLNX-LBPRGKRZSA-N	307.350	0.969	0	40	DCAB	
Cn1cc([C@H]2CCCN2Cc2cc(=O)n(C)c(=O)n2C)cn1	69877004	BJZRYEAPUAHGDZ-CYBMUJFWSA-N	303.366	0.155	0	40	DCAB	
Cn1c(=O)c2c(ncn2C[C@@H](O)c2ccccc2)n(C)c1=O	8719787	WQGHUGJOXDNLKL-LLVKDONJSA-N	300.318	0.167	0	40	DCAB	
CCOC(=O)[C@@H](C)NC(=O)COc1ccc(CC(N)=O)cc1	72274526	FVNQNRNJOUFNIX-SNVBAGLBSA-N	308.334	0.161	0	40	DCAB	
O=C(CN1CCC[C@@H](c2ccn[nH]2)C1)N[C@@H]1CCCCNC1=O	72270686	DAFYZEFSOHFOSH-TZMCWYRMSA-N	319.409	0.374	0	40	DCAB	
CC(=O)N1CCCN([C@@H]2CN(Cc3nc(C)no3)C[C@@H]2C)CC1	84286718	VWIVQZBCUUJMHO-SWLSCSKDSA-N	321.425	0.753	0	40	DCAB	
Cn1cnc(CNC(=O)CC2(n3cccc3)CCOCC2)n1	524732668	HHCVQEICEXWCCH-UHFFFAOYSA-N	303.366	0.829	0	40	DCAB	
CC(C)(C)N1C[C@H]1CNC(=O)C(=O)NC[C@@H]1CN1C(C)(C)C	31760273	NCZAFBKFSHVMFZ-MUUFFUEKSA-N	310.442	0.184	0	40	DCAB	
O=C([C@@H](O)C1CCOCC1)N1CCC[C@H]1c1ccc(O)nn1	530075320	HSLLLFQQYHPEBH-JSGCOSHPSA-N	307.350	0.633	0	40	DCAB	
CNS(=O)(=O)c1ccc([C@H](C)N[C@H](C)C(=O)OC)cc1	181042741	PSBJUSMRMAQOQD-VHSXEESVSA-N	300.380	0.807	0	40	DCAB	
COCC(=O)N1CCC[C@]2(C[C@H](Nc3ncccn3)CO2)C1	96048408	BRDVLICFPKISCK-WFASDCNBSA-N	306.366	0.685	0	40	DCAB	
O=C(O)[C@H]1C[C@@H](N2CCOCC2)CCN1C(=O)c1ccoc1	96069059	PZWKIRYQICFCQZ-QWHCGFSZSA-N	308.334	0.670	0	40	DCAB	
NC(=O)[C@@H]1CCCN([C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)C1	245237837	YYJYBDALELZVOA-MFKMUULPSA-N	319.336	0.655	0	40	DCAB	
O=C(O)c1ccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2O3)cc1	245240964	VQBGKKRSOPBMSU-WISYIIOYSA-N	303.270	0.978	0	40	DCAB	
CO[C@@H](Nn1c(SC)nnc([C@@H](C)C(C)C)c1=O)C(=O)O	255187739	GMRPDTMFLQNIAF-IONNQARKSA-N	316.383	0.720	0	40	DCAB	
Cn1cc(S(=O)(=O)NC2CCN(c3nccn3C)CC2)cn1	253431297	GREIPPSGJAROMM-UHFFFAOYSA-N	324.410	0.101	0	40	DCAB	
CC(=O)N[C@H]1CCN(C(=O)CCn2ccc(C)n2)CC[C@@H]1O	257261136	LFVUNGCTKSJXEE-KBPBESRZSA-N	308.382	0.070	0	40	DCAB	
CN(C[C@@]1(O)CCN(c2ncccn2)C1)C(=O)c1cccn1C	257218858	DEPRCDAVNJDSFX-INIZCTEOSA-N	315.377	0.529	0	40	DCAB	
CN(C[C@]1(O)CCN(c2ccccn2)C1)C(=O)c1cn(C)cn1	257311068	UHUOJXLPTPFIGS-MRXNPFEDSA-N	315.377	0.529	0	40	DCAB	
O=C(N[C@@H]1CN(CCOc2ccccc2)C[C@H]1O)c1cc[nH]n1	257325134	WRPDDYSGSOAYPJ-HUUCEWRRSA-N	316.361	0.264	0	40	DCAB	
CN1CC(=O)N(CC(=O)Nc2ccccc2CC(=O)O)C1=O	261831879	BPBYUEBEEGQCSA-UHFFFAOYSA-N	305.290	0.146	0	40	DCAB	
CC(C)CC(=O)N1Cc2ccnn2[C@H](C(=O)N2CCOCC2)C1	575406633	ZLTIHIVYTJLCIN-AWEZNQCLSA-N	320.393	0.671	0	40	DCAB	
CCS(=O)(=O)N1CC=C[C@@H]1C(=O)NCCc1ccccc1	12115041	DZIVREJZKOUMJS-CQSZACIVSA-N	308.403	0.935	0	40	DCAB	
CCNS(=O)(=O)c1cc(C(=O)NCCCO)ccc1OC	16681792	SAJKVTDNGRTCKN-UHFFFAOYSA-N	316.379	0.106	0	40	DCAB	
Cc1cccnc1CN1CC[C@@H](O)[C@@H](O)[C@H](N2CCOCC2)C1	643258787	NOAMJTNNUZQCQM-ZACQAIPSSA-N	321.421	0.018	0	40	DCAB	
CCCN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)/C=C/c1ccncc1	643551105	JJSHYZDLDIMCAC-DDGGKIRWSA-N	320.389	0.702	0	40	DCAB	
CC(C)N1C[C@H]2CN(C(=O)c3cncnc3)CC[C@@H]2OCC1=O	2037985029	VOOPDYSZHUARCC-KGLIPLIRSA-N	318.377	0.575	0	40	DCAB	
Cc1noc(C)c1C(=O)N1CC[C@@H]2OCC(=O)N(C)C[C@H]2C1	2037985056	WNACOJQTUAZCBW-RYUDHWBXSA-N	307.350	0.611	0	40	DCAB	
Cn1c(=O)c2c(-c3ccc(F)cc3)n(CCO)cc2n(C)c1=O	12390683	MUXLTPMXJKYANU-UHFFFAOYSA-N	317.320	0.837	0	40	DCAB	
O=C(N[C@H]1CCN(c2nccn3cnnc23)C1)c1ccccn1	575615824	GUECQDRACFGERS-NSHDSACASA-N	309.333	0.528	0	40	DCAB	
CSc1nccc(N2CCC[C@H](NS(C)(=O)=O)C2)n1	2298187954	VBMYLMMMEJXBPH-VIFPVBQESA-N	302.425	0.717	0	40	DCAB	
COc1ccc([C@@H]2NC(=O)NC3=C2C(=O)N(CCO)C3)cc1	7573162	LIEQBSJICUFCJK-ZDUSSCGKSA-N	303.318	0.138	0	40	DCAB	
CCOC(=O)C(=O)NCCNC(=O)c1cc2ccccc2n1C	32102470	ZLNVXUFZTGVLRT-UHFFFAOYSA-N	317.345	0.587	0	40	DCAB	
C[C@H]1CCCN(C(=O)c2ccc3c(=O)n(C)c(=O)n(C)c3n2)C1	32796382	SZBZMJNIZKWIQI-JTQLQIEISA-N	316.361	0.504	0	40	DCAB	
Cc1cc(C(=O)c2no[n+]([O-])c2C(=O)c2cc(C)on2)no1	510419	NKGRNNIPMOMDPK-UHFFFAOYSA-N	304.218	0.363	0	40	DCAB	
O=C(NCCN1CCCC1)c1cccnc1N1CCOCC1	41998002	OLRXULVALNULLU-UHFFFAOYSA-N	304.394	0.744	0	40	DCAB	
COc1cc(OC)cc(C(=O)NC(=S)Nc2nnn(C)n2)c1	523131	YBMIYGRIZMSEDI-UHFFFAOYSA-N	322.350	0.354	0	40	DCAB	
O=C(O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)O	3358823	LTJPGQOVVLLXSE-VIFPVBQESA-N	321.738	0.936	0	40	DCAB	
O=C(C[C@H]1NC(=O)NC1=O)NCCCn1cnc2ccccc21	42817209	WXFKMWQPVFBUQM-LLVKDONJSA-N	315.333	0.141	0	40	DCAB	
COC(=O)C1=C[C@H](O)[C@]23C[C@H]1[C@@](C)(CO)[C@@H]2CC[C@@H]3C(=O)OC	4829895	RPRKMIRJBCDBPO-TYFWRFQUSA-N	324.373	0.664	0	40	DCAB	
CC(C)OCCCNC(=O)N1CCC[C@H](NS(C)(=O)=O)C1	43062285	CAEPBYWPFWXCML-LBPRGKRZSA-N	321.443	0.525	0	40	DCAB	
COC[C@H](C)NC(=O)CNc1cccc(S(C)(=O)=O)c1	25699294	CITALGGKGAZMOB-JTQLQIEISA-N	300.380	0.653	0	40	DCAB	
O=C(O)CN1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1	35126723	UJLKTHDDBGMNCG-UHFFFAOYSA-N	320.317	0.356	0	40	DCAB	
C[C@H](NC(=O)c1cccs1)C(=O)N[C@H](C)C(=O)N1CCCC1	58311243	XMUOSFFOIQUWFL-WDEREUQCSA-N	323.418	0.994	0	40	DCAB	
C[C@@H]1CN(CC(=O)Nc2ccc(S(C)(=O)=O)cc2)CCO1	24032345	LAZSLQOMJISLSD-LLVKDONJSA-N	312.391	0.749	0	40	DCAB	
COCCNC(=O)CN1CCN(C(=O)c2cccs2)CC1	36383674	LRVVPAFLUMCYML-UHFFFAOYSA-N	311.407	0.269	0	40	DCAB	
CNC(=O)[C@@H]1CCCN1c1ccc2nnc(C(F)(F)F)n2n1	48363893	CLWRTDRBRZFUPD-ZETCQYMHSA-N	314.271	0.858	0	40	DCAB	
Cn1c(=O)c2cc(C(=O)NC3CCCCC3)cnc2n(C)c1=O	12816506	ZMFPXVJJMUKZRL-UHFFFAOYSA-N	316.361	0.695	0	40	DCAB	
C[C@@H](Cc1ccco1)NC(=O)NC[C@H]1CCS(=O)(=O)C1	48853104	IARGFUCQMZSLDM-WDEREUQCSA-N	300.380	0.945	0	40	DCAB	
Cc1ccc(OC[C@@H](C)NC(=O)CCNS(C)(=O)=O)cc1	65626226	OOSAUPWFZDVSOA-GFCCVEGCSA-N	314.407	0.818	0	40	DCAB	
OCCOCCNC[C@H](O)COCc1ccccc1Cl	6552547	GAQQFFVLASHJSE-ZDUSSCGKSA-N	303.786	0.816	0	40	DCAB	
Cn1nccc1C(=O)N1C[C@@H]2c3ccccc3S(=O)(=O)[C@H]2C1	306132665	LOQLRNCEHNHKAP-RISCZKNCSA-N	317.370	0.816	0	40	DCAB	
CCNC(=O)N1CCN(C(=O)c2cccnc2N(C)C)CC1	68239305	FRVHCTSEKMUBAC-UHFFFAOYSA-N	305.382	0.635	0	40	DCAB	
C[C@@H](NC(=O)c1ccoc1)C(=O)NCCC(=O)N1CCCC1	69454220	BLSNIAWWUKDDMO-LLVKDONJSA-N	307.350	0.527	0	40	DCAB	
Cc1ccc(CN2CCCN(C(=O)[C@H]3CNC(=O)N3)CC2)cc1	89632316	ZKDPJBBPJKGGPY-OAHLLOKOSA-N	316.405	0.711	0	40	DCAB	
CN(C)[C@H](CNC(=O)NCCCn1cccn1)c1cnn(C)c1	76017063	MJIMRXCEIKNUNL-CQSZACIVSA-N	319.413	0.609	0	40	DCAB	
NNc1c(Br)cncc1S(=O)(=O)N1CCCC1	72210880	LKYNDYBHFRHQPG-UHFFFAOYSA-N	321.200	0.914	0	40	DCAB	
O=C(CCNS(=O)(=O)c1ccc(F)c(F)c1)NC1CC1	17123113	ZCWYHYYLLFXCTM-UHFFFAOYSA-N	304.318	0.912	0	40	DCAB	
Cn1nccc1[C@H](CO)NC(=O)c1csc(NC2CC2)n1	560502356	ZNPTUQPLZTUWST-VIFPVBQESA-N	307.379	0.914	0	40	DCAB	
Cc1nnc(CNC(=O)CN2CCN(c3ccccc3)C2=O)o1	49378760	LYFYQSRKGLDUDL-UHFFFAOYSA-N	315.333	0.936	0	40	DCAB	
CS(=O)(=O)NC[C@H]1CC12CCN(C(=O)c1ccno1)CC2	96238309	WKVLSKIMXVXTHL-SNVBAGLBSA-N	313.379	0.466	0	40	DCAB	
Cc1n[nH]c2ncc(NC(=O)[C@H](C)N3CCN(C)CC3)cc12	90417658	GXHSSLNYPZLHET-NSHDSACASA-N	302.382	0.841	0	40	DCAB	
O=S(=O)(c1cn[nH]c1)N1CCC[C@@H](c2ccnc(O)n2)C1	257247574	IZODJUHQTOJRHZ-SECBINFHSA-N	309.351	0.474	0	40	DCAB	
CNC(=O)[C@@H]1CN(C)CCN(C(=O)c2ccc3c(c2)CCC3)C1	257344841	ZYVFADQNLDNSJS-MRXNPFEDSA-N	315.417	0.925	0	40	DCAB	
CN1C(=O)CO[C@H]2CCN(C(=O)CCCc3cn[nH]c3)C[C@@H]21	257256197	KKLHRVFUQRRJSO-STQMWFEESA-N	306.366	0.191	0	40	DCAB	
CN(C(=O)c1n[nH]c2c1CCC2)[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O	257309418	UAWDGDHXZSPZJI-IIAWOOMASA-N	318.421	0.958	0	40	DCAB	
NC(=O)C[C@H]1COCCN1c1cnc2cc(F)c(F)cc2n1	649564946	JQLMFZATJZGSGZ-QMMMGPOBSA-N	308.288	0.989	0	40	DCAB	
CC(C)C(=O)N1Cc2ccnn2[C@H](C(=O)N2CCOCC2)C1	575403929	KYAPDFLYINSQLO-ZDUSSCGKSA-N	306.366	0.281	0	40	DCAB	
Nc1nccnc1C(=O)NCCCc1nnc2n1CCCCC2	67176391	MNGXGSSVVKISBV-UHFFFAOYSA-N	315.381	0.739	0	40	DCAB	
COc1ccc(-n2ccc(C(=O)N3CC[C@@H](C(N)=O)C3)n2)cc1	55285808	MZEVEDVQDXCFOB-LLVKDONJSA-N	314.345	0.828	0	40	DCAB	
CCc1nnc(NC(=O)NCCN2CCCS2(=O)=O)s1	61746278	DZSCNPUMUNGUMN-UHFFFAOYSA-N	319.412	0.258	0	40	DCAB	
CC(C)c1n[nH]c([C@@H]2CN(CCCS(C)(=O)=O)CCO2)n1	84630897	SXVHRLGBADVWRP-NSHDSACASA-N	316.427	0.736	0	40	DCAB	
O=C(Cn1cncn1)N1CCc2nc3ccccc3c(=O)n2CC1	19375966	SHIVDDVTUBNDQC-UHFFFAOYSA-N	324.344	0.073	0	40	DCAB	
Cc1nsc(N2CC[C@@H](N(C)S(=O)(=O)C3CC3)C2)n1	1888844553	HELYDLVUDNGUIW-SECBINFHSA-N	302.425	0.849	0	40	DCAB	
Cc1nnc(CN2CCO[C@H](C(=O)N3CCSCC3)C2)o1	1888853521	SYLPLHVTZJXNPO-NSHDSACASA-N	312.395	0.154	0	40	DCAB	
Cc1nccn1CCNC(=O)C(=O)Nc1ccc2c(c1)OCO2	38718083	NUCOFNHUCCTZFB-UHFFFAOYSA-N	316.317	0.675	0	40	DCAB	
C[C@@H](C(=O)NC[C@H]1CCCO1)n1nnc2ccccc2c1=O	44450447	REKHINOJSRCMOE-WDEREUQCSA-N	302.334	0.648	0	40	DCAB	
COc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H]([C@H](O)[C@H]4O)[C@H]3C2=O)cc1	5440361	VQUYMXMZIHBLKK-IIEFLBBWSA-N	303.314	0.172	0	40	DCAB	
Nc1nonc1-n1nnc(C(=O)O)c1CN1CCCCCC1	93977	IWUZTHHACDFAMC-UHFFFAOYSA-N	307.314	0.307	0	40	DCAB	
C[C@H](C1CC1)N(C)CC(=O)N1C[C@H](C(N)=O)Oc2ccccc21	40490107	NIUZIWCOHFOZQB-IAQYHMDHSA-N	317.389	0.996	0	40	DCAB	
CNS(=O)(=O)c1ccc(CNC(=O)c2cnc(C)cn2)cc1	40498978	LBHBPDMLHVCDCS-UHFFFAOYSA-N	320.374	0.623	0	40	DCAB	
O=C(NCC(F)(F)F)[C@@H]1CCCN1c1ccc2nnnn2n1	40511183	VAVSWIGTPJHFBO-ZETCQYMHSA-N	315.259	0.167	0	40	DCAB	
COc1ccc(CC(=O)N2CCN(CCO)CC2)c(OC)c1	32731692	LAYHHQUCZRSPEC-UHFFFAOYSA-N	308.378	0.383	0	40	DCAB	
CNC(=O)c1nnsc1N1CCN(c2ccccn2)CC1	33435885	CJNLENZFRRKCJB-UHFFFAOYSA-N	304.379	0.619	0	40	DCAB	
O=c1n(CN2CCN(Cc3ccccn3)CC2)nc2ccccn12	22924013	RZYZCVBHZJIZDC-UHFFFAOYSA-N	324.388	0.666	0	40	DCAB	
C[C@@H]1CN(CCNC(=O)NCCNc2ccccn2)C[C@@H](C)O1	47500804	ZSHFACDTXRQOKJ-ZIAGYGMSSA-N	321.425	0.902	0	40	DCAB	
CO[C@H](OC(=O)CN1C(=O)c2ccccc2C1=O)C(C)(C)O	1646303	NWRGYGPDONGLNJ-CQSZACIVSA-N	307.302	0.569	0	40	DCAB	
COC1(OC)CCC(OC)(OC)C(OC)(OC)C1(OC)OC	1744447	FFFSGYYDIZLRCC-UHFFFAOYSA-N	324.370	0.737	0	40	DCAB	
COC(=O)[C@H]1[C@H](c2cccnc2)c2c(O)n[nH]c2C[C@]1(C)O	4908635	IZHULAXPISZQHL-HCKVZZMMSA-N	303.318	0.739	0	40	DCAB	
COC(=O)C[C@H]1C(=O)NCCN1C(=O)CCc1ccccc1F	25022762	XRAGHYYTKJNFQN-ZDUSSCGKSA-N	322.336	0.648	0	40	DCAB	
CC(=O)NCCNC(=O)c1ccc(N2CCOCC2)c(F)c1	106728916	ZUUMXRUJDJSIIZ-UHFFFAOYSA-N	309.341	0.528	0	40	DCAB	
Cn1cc(C(=O)N2CCC(c3nnc4n3CCC4)CC2)cn1	57144986	OOUTZUBLGVUERB-UHFFFAOYSA-N	300.366	0.978	0	40	DCAB	
CC1CCC2(CC1)NC(=O)N(CN1CCC(C(N)=O)CC1)C2=O	21763323	SCIVBTRPPYJJLW-UHFFFAOYSA-N	322.409	0.642	0	40	DCAB	
CN(C)C(=O)N[C@@H]1CN(Cc2cnn(C)c2)[C@@H]2CCCO[C@H]12	107204127	WNHXWNFOBPWJDT-MGPQQGTHSA-N	307.398	0.423	0	40	DCAB	
OC[C@@H]1O[C@H](Oc2ccc3ccccc3c2)[C@@H](O)[C@H](O)[C@@H]1O	2242751	MWHKPYATGMFFPI-OTJKEOIZSA-N	306.314	0.019	0	40	DCAB	
C[C@H]1CN(C(=O)Cn2ncc(=O)c3ccccc32)C[C@H]1N(C)C	84714324	DJMWXHPNQTWQNM-SWLSCSKDSA-N	314.389	0.805	0	40	DCAB	
O=C(NC[C@H]1CCS(=O)(=O)C1)c1cc(Br)c[nH]1	37982155	HENGHNDKFOTKIT-SSDOTTSWSA-N	321.196	0.942	0	40	DCAB	
CNC(=O)[C@H]1C[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@H]1O2	107817070	ZGWZGLLYDILLHI-WCFLWFBJSA-N	310.375	0.211	0	40	DCAB	
COCCN1CC[C@]2(CCCN(S(C)(=O)=O)CC2)C1=O	108530078	UXHIZKDQJBZKCT-ZDUSSCGKSA-N	304.412	0.297	0	40	DCAB	
CN(C)C(=O)N1CCN(Cc2cc(=O)n3ccsc3n2)CC1	29925246	IVQBJLMPCJGNDL-UHFFFAOYSA-N	321.406	0.555	0	40	DCAB	
CCOc1ccc(OC[C@@H](O)CN2CCC[C@@H]2C(N)=O)cc1	72319281	NBLFXQPBUVNTGB-SWLSCSKDSA-N	308.378	0.775	0	40	DCAB	
CN(CC(=O)NC1C2CC3CC(C2)CC1C3)S(C)(=O)=O	97213539	CKNMXKZGXQKKLR-UHFFFAOYSA-N	300.424	0.819	0	40	DCAB	
Cc1ccc(CSc2nnc(CCC(=O)O)c(=O)n2N)cc1	4854819	CSDJMPYKZXTWCS-UHFFFAOYSA-N	320.374	0.970	0	40	DCAB	
Cc1cnn(C[C@H]2CCCN2C(=O)[C@H](C)N2CCOCC2)c1	71869971	OAUYRAHDQHKPNP-LSDHHAIUSA-N	306.410	0.903	0	40	DCAB	
C[C@@H](OC[C@H]1CCCO1)C(=O)N1CCN(CC(C)(C)O)CC1	69922885	CYKKRSPCLIYHGC-ZIAGYGMSSA-N	314.426	0.486	0	40	DCAB	
CC(=O)N1CCC[C@@H]1[C@H]1CCCN1CCN1C(=O)CNC1=O	75133593	RTCBBWZMXBCWDX-CHWSQXEVSA-N	308.382	0.014	0	40	DCAB	
COCc1cc(N2CCNC(=O)[C@H]2C(C)C)n2ncnc2n1	89801961	UBOKEOGQDICYAH-GFCCVEGCSA-N	304.354	0.232	0	40	DCAB	
C[C@@H]1CN(C(=O)CCCCNC(N)=O)C[C@@H]1N1CCOCC1	76053087	LKPCJJVMSOISCX-OLZOCXBDSA-N	312.414	0.004	0	40	DCAB	
CCCn1nccc1C(=O)N1CCN(S(C)(=O)=O)CC1	28242960	BEUURELKPXCLMA-UHFFFAOYSA-N	300.384	0.011	0	40	DCAB	
Cc1nccn1CCNC(=O)c1cncc([C@@H]2CCCN2)n1	72365691	QOTLCLNPUUMFRB-LBPRGKRZSA-N	300.366	0.836	0	40	DCAB	
CO[C@H]1C[C@H](OC(C)=O)[C@H]([C@H](COC(C)=O)OC(C)=O)O1	36378851	UMNNUAUVUHIZGG-WUHRBBMRSA-N	304.295	0.174	0	40	DCAB	
CN1CCC[C@@H]1c1cncc(C(=O)N2CCC(C(N)=O)CC2)n1	72387147	DSGVWBQUKAYIIZ-CQSZACIVSA-N	317.393	0.581	0	40	DCAB	
CCNS(=O)(=O)c1ccc(OC)c(N2C(=O)CCC2=O)c1	224861554	OVUTVLJXZITHIK-UHFFFAOYSA-N	312.347	0.647	0	40	DCAB	
OC[C@H]1CN(c2cc(C3CC3)ncn2)C[C@H]1CN1CCOCC1	91872903	NORQUQUPUABUDC-HUUCEWRRSA-N	318.421	0.731	0	40	DCAB	
O=C(NCCO)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1	98072454	SLDARUXBAPOELZ-LBPRGKRZSA-N	312.391	0.196	0	40	DCAB	
COCC(=O)N1CCC2(CCC(=O)N2CCN2CCCC2)CC1	96228141	QMQAJWDOKMBQTK-UHFFFAOYSA-N	323.437	0.712	0	40	DCAB	
O=CN1CCN(C(=O)CCC(=O)NCCc2ccccc2)CC1	96660631	XOMSZZXNMPQPPL-UHFFFAOYSA-N	317.389	0.426	0	40	DCAB	
CCCCc1nc(CN2C[C@@H](O)[C@H](NC(=O)COC)C2)c[nH]1	257273411	NGMBIYARZZVEAU-CHWSQXEVSA-N	310.398	0.060	0	40	DCAB	
Cc1nc(O)cc([C@H]2CN(C(=O)c3nccn3C)CCO2)n1	257328331	XFENKYMJQRMUHG-LLVKDONJSA-N	303.322	0.438	0	40	DCAB	
O=C(Cn1cc(Cl)cn1)N1CC[C@@](O)(CN2CCCC2)C1	257261262	LGLNIISVHNGNOJ-CQSZACIVSA-N	312.801	0.596	0	40	DCAB	
NCCc1ccc(C(=O)N2CC[C@H](O)[C@]3(CCCO3)C2)cc1	257288078	PSSKWDCLDYWUFD-RDJZCZTQSA-N	304.390	0.944	0	40	DCAB	
Cc1cc(N)cc([C@H]2CN(C(=O)c3nccn3C)CCO2)n1	257224307	FBFWSLLEITULJW-CYBMUJFWSA-N	301.350	0.919	0	40	DCAB	
Cn1nccc1C(=O)NCCN1CCN(c2ccccc2)CC1	63502417	SQWIFJUVAOXLAZ-UHFFFAOYSA-N	313.405	0.972	0	40	DCAB	
C[C@@H](C(=O)O)N1CCN(Cc2nc(O)c3ccccc3n2)CC1	261668845	GZFNUSKTSRBYAE-NSHDSACASA-N	316.361	0.926	0	40	DCAB	
CSC[C@@](C)(O)CNS(=O)(=O)c1c(C)nn(C)c1C	96025973	ZIQVOTAOCTUVHW-NSHDSACASA-N	307.441	0.429	0	40	DCAB	
COCCNC(=O)[C@@H]1CN(C(=O)CC(C)C)Cc2ccnn21	575402716	BDQOWFMCCMTEEN-ZDUSSCGKSA-N	308.382	0.575	0	40	DCAB	
COc1cc(N2CCN(c3ncncc3F)CC2=O)ccn1	1776008112	ZACFSKQTWIVATD-UHFFFAOYSA-N	303.297	0.873	0	40	DCAB	
CN(C(=O)c1ccnn1C)C1CN(c2cc3c(nn2)CCC3)C1	585590159	JPCMVKRNFGMLSS-UHFFFAOYSA-N	312.377	0.660	0	40	DCAB	
CC(=O)c1c[nH]c(C(=O)N2CCC3(CC2)NC(=O)NC3=O)c1	11008037	OEFFJFCSIQRVKL-UHFFFAOYSA-N	304.306	0.032	0	40	DCAB	
COc1cc(NC(=O)C[C@H]2C(=O)Nc3ncnn32)cc(OC)c1	13691788	KWVOMUZKRXGERO-NSHDSACASA-N	317.305	0.817	0	40	DCAB	
O=C(N[C@@H]1COC[C@@H](O)[C@H]1O)c1ccccc1OC(F)(F)F	643584969	CMLIFSWBOBEHQG-KKZNHRDASA-N	321.251	0.436	0	40	DCAB	
O=C(Cn1ncccc1=O)N1CC[C@H](n2cc(C3CC3)nn2)C1	245093430	RNEPHSZCXYXNMS-LBPRGKRZSA-N	314.349	0.186	0	40	DCAB	
C[C@H](C(=O)NC1CCCCC1)N1CCN(CC(=O)N(C)C)CC1	23289381	AXRQBILHHYCTNK-CQSZACIVSA-N	324.469	0.530	0	40	DCAB	
CC(C)(O)CC(=O)N1C[C@@H]2OCCN(Cc3cccnc3)[C@H]2C1	2056224269	OYCKECZKXWLJOM-GJZGRUSLSA-N	319.405	0.654	0	40	DCAB	
COCCNC(=O)[C@@]12C[C@@H]1CCN2C(=O)c1cnc(C)nc1	2056224865	ABLJPBBKDGCMDS-SWLSCSKDSA-N	304.350	0.152	0	40	DCAB	
O=C(NC1CCC1)[C@@H]1CC[C@@H]2[C@@H](CCN2C(=O)c2cc[nH]n2)O1	1565546824	FAVTXECWAXMLKD-MCIONIFRSA-N	318.377	0.841	0	40	DCAB	
CC[C@H](CO)NC(=O)N[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1	5190767	WJVWWFMRJVWPMP-VXGBXAGGSA-N	321.377	0.871	0	40	DCAB	
CNC(=O)[C@@]1(n2cccn2)CCCN(C(=O)C2CCOCC2)C1	2055771968	NIUFHPNFISVBKN-MRXNPFEDSA-N	320.393	0.373	0	40	DCAB	
Cc1cc(C(=O)NCC2CCN(S(C)(=O)=O)CC2)no1	43979429	PCQLBUNFQYZEQG-UHFFFAOYSA-N	301.368	0.384	0	40	DCAB	
C[C@@H](C(=O)O)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1O2	72326746	YLNQQEFNRRXEJU-MGPLVRAMSA-N	318.329	0.991	0	40	DCAB	
O=S(=O)(NCc1nnc2n1CCC2)c1ccc2c(c1)CCO2	40527133	AGHRIQJNLLWBNH-UHFFFAOYSA-N	320.374	0.638	0	40	DCAB	
O=C(Cn1ccc(=O)[nH]c1=O)N1CCC[C@H](C(F)(F)F)C1	22766591	PXILMOKOEPXEGP-QMMMGPOBSA-N	305.256	0.338	0	40	DCAB	
CCOC(=O)c1cc([C@](O)(C(=O)OC)C(F)(F)F)c(N)o1	3198850	YGQRKPRANRIUFL-JTQLQIEISA-N	311.212	0.961	0	40	DCAB	
O=C(C1=NN[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12)c1cccnc1	4573499	QWEQABDTQGHIMQ-OCCSQVGLSA-N	320.308	0.782	0	40	DCAB	
O=C(CN1CSCC1=O)N1CCN(Cc2ccncc2)CC1	57291289	APEMKMNNNTZZAB-UHFFFAOYSA-N	320.418	0.259	0	40	DCAB	
Cc1ccc(S(=O)(=O)N(CCC(=O)O)CCC(=O)O)cc1	1758621	LBANXBGLPMAEBA-UHFFFAOYSA-N	315.347	0.935	0	40	DCAB	
O=C(CN1CCOCC1)Nc1ccccc1N1CCOCC1	26107432	XWJCLTDYEIWZOG-UHFFFAOYSA-N	305.378	0.794	0	40	DCAB	
C[C@@H](Oc1ccc(-n2cnnn2)cc1)C(=O)N1CCN(C)CC1	27976250	DIAOZQJGXAHPRX-GFCCVEGCSA-N	316.365	0.204	0	40	DCAB	
COc1ccc(OC)c(-n2nnnc2S[C@@H](C)C(N)=O)c1	58306572	GKKGFAVDFWJUNX-ZETCQYMHSA-N	309.351	0.645	0	40	DCAB	
C[C@H](NC(=O)CCCn1nnc2ccccc2c1=O)C(=O)O	2350989	LXKDVNSQOHCDTC-VIFPVBQESA-N	304.306	0.161	0	40	DCAB	
CNC(=O)[C@H]1CCCCN1S(=O)(=O)c1c[nH]c2ncccc12	172179296	PSLBPTLVZJVZFU-LLVKDONJSA-N	322.390	0.852	0	40	DCAB	
CCC[C@]1(C(=O)OC)N[C@@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@@H]21	20150390	VKWUBLVZBOKIQT-BUWBCJGYSA-N	320.345	0.867	0	40	DCAB	
C[C@@H]1CCCCN1CCNC(=O)[C@@H]1CCCN1S(C)(=O)=O	46859815	DENVTQCCVNCDAK-OLZOCXBDSA-N	317.455	0.401	0	40	DCAB	
O=C1[C@H](NCc2cccnc2)CCCN1CCN1CCOCC1	96004735	POUHZRRDMCHZEP-MRXNPFEDSA-N	318.421	0.494	0	40	DCAB	
Cc1nc2n(c1C)CCN(Cc1nc3c(cnn3C)c(=O)[nH]1)C2	65473439	ULYRNFYWKQQAOT-UHFFFAOYSA-N	313.365	0.486	0	40	DCAB	
O=C(CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)NC[C@H]1CCCO1	408688789	XNWZLNMRTFHSRB-CVNCSBKSSA-N	306.362	0.313	0	40	DCAB	
O=C(/C=C/c1ccco1)N[C@H]1CS(=O)(=O)C[C@H]1N1CCCC1	69667207	LVIZBKQVMYUBEC-BUHQSOCUSA-N	324.402	0.670	0	40	DCAB	
O=C(O)[C@H]1COCCN1S(=O)(=O)c1cccc(Cl)c1	88377027	ZUHOOYBHSPBTOO-SNVBAGLBSA-N	305.739	0.814	0	40	DCAB	
CCn1nc(C)c2nnn(CC(=O)N3CCCCC3)c(=O)c21	72265380	SJCAVBFZOAIAHZ-UHFFFAOYSA-N	304.354	0.329	0	40	DCAB	
CN1C[C@H]2CN(C(=O)c3ccc4c(c3)OCO4)CCN2C1=O	85436082	UUGFDMQOQOKPPD-NSHDSACASA-N	303.318	0.607	0	40	DCAB	biogenic,in-vitro
CN1C[C@H]2CN(Cc3ccccc3)CCN2C[C@H](C(=O)O)C1	96184901	NPTSVSYMNJMIAH-CVEARBPZSA-N	303.406	0.819	0	40	DCAB	
C[C@@H](C(N)=O)N1CCN(CCC(=O)c2ccc(F)cc2)CC1	97232030	XAVZTQZKEIWKIQ-LBPRGKRZSA-N	307.369	0.890	0	40	DCAB	
CNC(=O)CO[C@H]1CO[C@]2(CCN(Cc3ccccn3)C2)C1	96072284	DWAMMAXUTMHNIJ-GDBMZVCRSA-N	305.378	0.578	0	40	DCAB	
CNC(=O)CO[C@@H]1CO[C@]2(CCN(Cc3ccncc3F)C2)C1	96072295	PWEUNNWKNLWBPY-XJKSGUPXSA-N	323.368	0.717	0	40	DCAB	
CN1CC(=O)N(c2cccc(F)c2)C[C@@]12CCN(CC(=O)O)C2	96077287	GMFJMTJWPKVWLE-INIZCTEOSA-N	321.352	0.633	0	40	DCAB	
O=C(O)[C@H]1CN(C(=O)CCc2nc3cc(F)ccc3[nH]2)CCO1	257229978	GAERSCJONMINAL-GFCCVEGCSA-N	321.308	0.947	0	40	DCAB	
O=C([C@@H]1CC12CCS(=O)(=O)CC2)N1CC(OC(F)F)C1	567575982	LBJRMVCWMSRLNS-VIFPVBQESA-N	309.334	0.651	0	40	DCAB	
Cc1cc(C)cc(OC[C@@]2(O)CN(C3COC3)CC[C@@H]2O)c1	585288157	YCBXOMLGACUYQN-IRXDYDNUSA-N	307.390	0.879	0	40	DCAB	
CNC(=O)C[C@@H]1CN(C(=O)c2ccnc(NC)c2)CC[C@H]1OC	585277842	WSJFUGMMWQUVNC-CHWSQXEVSA-N	320.393	0.737	0	40	DCAB	
COc1ccc(C(=O)N[C@H](C)C(=O)N2CCOCC2)cc1OC	68736665	OEFKLOWKKILERS-LLVKDONJSA-N	322.361	0.681	0	40	DCAB	
CCN1CCO[C@@H](CNCc2ccccc2OCC(=O)NC)C1	75133671	JXMFDZSCWKJHAP-HNNXBMFYSA-N	321.421	0.622	0	40	DCAB	
O=C(O)C1(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)CC1	81528819	PIBXFTYSLLSPHO-UHFFFAOYSA-N	304.228	0.504	0	40	DCAB	
Cc1cc(O)cc(=O)n1CCn1c(=O)c(=O)[nH]c2ccccc21	1547201098	WCPOJBFYFFBINW-UHFFFAOYSA-N	313.313	0.566	0	40	DCAB	
O=S(=O)(c1ccccc1)N1CCO[C@H](Cn2ccnc2)C1	12143563	JDFZEXFRFLGNNV-CYBMUJFWSA-N	307.375	0.973	0	40	DCAB	
C[C@H](NC(=O)N1CCO[C@H](C(N)=O)C1)c1cccc(F)c1F	165858500	XDAVBTXGKHMXFI-KWQFWETISA-N	313.304	0.922	0	40	DCAB	
Cc1cc(C)nc(O[C@@H]2CCN(C(=O)Cn3cccn3)C2)n1	390827581	HZZZMFFKTXXXMJ-CYBMUJFWSA-N	301.350	0.970	0	40	DCAB	
CC(C)Cn1c(Br)nc2c(=O)n(C)c(=O)n(C)c21	18470684	DAZBLSJXIXIFFL-UHFFFAOYSA-N	315.171	0.852	0	40	DCAB	
CCn1c(=O)n(CCC(=O)N2CCNC(=O)C2)c2ccccc21	23421196	SLFBFOYBQNFYTM-UHFFFAOYSA-N	316.361	0.171	0	40	DCAB	
CCn1ccc(C(=O)N2CCO[C@]3(CCCCN(C)C3=O)C2)n1	2037984885	QKRPNQRWBZWDEU-MRXNPFEDSA-N	320.393	0.757	0	40	DCAB	
CC(C)NC(=O)[C@H](C)N1CCN(Cc2nnc3n2CCC3)CC1	2087023438	MXFHRDOODQXTOE-ZDUSSCGKSA-N	320.441	0.255	0	40	DCAB	
CO[C@@H]1CNC[C@@H]1NC(=O)c1ccncc1Br	1548448108	LMJHZJJYXXFVSY-VHSXEESVSA-N	300.156	0.561	0	40	DCAB	
O=C(NCC1CC1)[C@@H]1C[C@]12CCN(C(=O)[C@H]1[C@H]3COC[C@H]31)C2	1565548461	DHYXRGWDWAQPAG-WLZFUECHSA-N	304.390	0.644	0	40	DCAB	
C[C@H](C(=O)NCc1ccnc(N2CCOCC2)c1)n1cncn1	30108490	LNTYOKMPIHGIPU-GFCCVEGCSA-N	316.365	0.387	0	40	DCAB	
O=C(NC[C@]1(N2CCOCC2)CCSC1)c1ccc(O)nn1	31943268	IYSVFUTZJGYVKT-CQSZACIVSA-N	324.406	0.120	0	40	DCAB	
CS(=O)(=O)c1ccccc1C(=O)NCCCN1CCCC1=O	32645202	NINGYZXUEZAPRU-UHFFFAOYSA-N	324.402	0.832	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)N(C)Cc2cccnc2)n(C)c1	53461369	FHEULSRIXZYCFT-UHFFFAOYSA-N	322.390	0.600	0	40	DCAB	
NC(=O)C1CCN(CN2C(=O)NC3(CCCCC3)C2=O)CC1	23381840	MNGSAGRNRLLTDA-UHFFFAOYSA-N	308.382	0.396	0	40	DCAB	
CC1(C)[C@H](C(=O)O)[C@H]1C(=O)N1CCCN(c2ncccn2)CC1	71282793	PBWBEQRKDUJXGR-RYUDHWBXSA-N	318.377	0.872	0	40	DCAB	
CC[C@H](C)NC(=O)CNS(=O)(=O)c1ccc(OC)cc1	7077152	JPALFVRGERJJMN-JTQLQIEISA-N	300.380	0.888	0	40	DCAB	
Cc1ccc(-c2nnn(CC(=O)N(C)[C@H]3CCOC3)n2)cc1	106843041	NYHTYJCPVAEFEF-ZDUSSCGKSA-N	301.350	0.896	0	40	DCAB	
CC[C@@H](O)CN1CCN(C(=O)c2ccc(N(C)C)nn2)CC1	72269898	JZIIBWUZDBBJDW-GFCCVEGCSA-N	307.398	0.071	0	40	DCAB	
COC(=O)CNC(=O)COC(=O)c1[nH]c(C)c(C(C)=O)c1C	8707664	UNEMZHJCVWLOMS-UHFFFAOYSA-N	310.306	0.280	0	40	DCAB	
Cc1nc([C@H]2CCCN(C(=O)Cn3ccccc3=O)C2)no1	72232328	VNQXACRZQNMXOC-LBPRGKRZSA-N	302.334	0.946	0	40	DCAB	
O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)NCC1CC1	27463003	VDVQKPLYEZEQQN-QGZVFWFLSA-N	313.357	0.906	0	40	DCAB	
Cc1ccccc1CS(=O)(=O)Cc1cc(=O)n(C)c(=O)n1C	44909093	SWOVUGHLIIKHDI-UHFFFAOYSA-N	322.386	0.507	0	40	DCAB	
COC[C@@H](C)NC(=O)CS(=O)(=O)c1ccc(F)cc1F	44948302	ORDRXQSEVDERJN-MRVPVSSYSA-N	307.318	0.890	0	40	DCAB	
Cc1cnc(C(=O)NC[C@@H]([C@H]2CCOC2)N2CCOCC2)cn1	44911433	OJHYNOCFQBHERX-ZFWWWQNUSA-N	320.393	0.252	0	40	DCAB	
Cn1cnc(S(=O)(=O)NCCc2ccccn2)c1Cl	27937866	ZLVPQERLULTTHE-UHFFFAOYSA-N	300.771	0.990	0	40	DCAB	
CNC(=O)[C@@H]1CCCCN1C(=O)CCn1c(C)csc1=O	48273452	XAHTXUDJVFWZQH-NSHDSACASA-N	311.407	0.735	0	40	DCAB	
O=C(C1CCCC1)N1CC(S(=O)(=O)NCc2ccccn2)C1	96004944	PCJFYJZJYBTOFT-UHFFFAOYSA-N	323.418	0.902	0	40	DCAB	
O=c1n(CN2CCN(c3nccs3)CC2)nc2ccccn12	14230819	BGSYCRUJRVEYHG-UHFFFAOYSA-N	316.390	0.732	0	40	DCAB	
CN(C)S(=O)(=O)c1cccc(NC(=S)NCCCO)c1	5659755	LAAQYOHZZCAQRP-UHFFFAOYSA-N	317.436	0.606	0	40	DCAB	
CCN(CCCS(N)(=O)=O)Cc1ccc2c(c1)OCO2	68457230	OJSWDKDXNLJWNK-UHFFFAOYSA-N	300.380	0.916	0	40	DCAB	
CC[C@H](C(N)=O)N1CCN(CC(=O)N2CCCC[C@H]2C)CC1	69349714	PCQVQHSQEYCIGO-ZIAGYGMSSA-N	310.442	0.269	0	40	DCAB	
O=C(Nc1nncc(-c2ccccc2)n1)N1CCO[C@@H](CO)C1	75105162	ATIXRGHIXDNIPS-GFCCVEGCSA-N	315.333	0.764	0	40	DCAB	
O=C1NC[C@H](C(=O)NCC2CCN(Cc3ccccc3)CC2)N1	89834909	YHKOGYPOSZMBBG-OAHLLOKOSA-N	316.405	0.696	0	40	DCAB	
C[C@@H](Cn1cccn1)NC(=O)N(C)[C@@H]1CCS(=O)(=O)C1	89904337	YKDBUIQSDMOUOW-WDEREUQCSA-N	300.384	0.100	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1F	30556528	HAXSZINBJIWWDB-ZDUSSCGKSA-N	314.382	0.908	0	40	DCAB	
CCCn1nc(C(=O)NCc2c(C)cc(C)[nH]c2=O)ccc1=O	39995626	MOVOXAUXHDAIKP-UHFFFAOYSA-N	316.361	0.888	0	40	DCAB	
CCc1nnc(NC(=O)N[C@@]2(C)CCS(=O)(=O)C2)s1	136721018	NFYJNWYANKMYSV-JTQLQIEISA-N	304.397	0.799	0	40	DCAB	
CN(C(=O)[C@@H]1Cc2ccccc2C(=O)O1)[C@@H]1CCS(=O)(=O)C1	44891681	JOWCZJYKRAEFGS-YPMHNXCESA-N	323.370	0.414	0	40	DCAB	
Cc1cccc(CC(=O)N2CCOC[C@@H]2CN(C)CCO)c1	85470022	BHJLJLRRTAOPGX-INIZCTEOSA-N	306.406	0.689	0	40	DCAB	
CNC(=O)CN1CCCC12CCN(C(=O)c1cnccn1)CC2	96075253	WPMHAJRSHNSAGU-UHFFFAOYSA-N	317.393	0.293	0	40	DCAB	
COc1cccc(CC(=O)N2CCN(C)C[C@H](C(N)=O)C2)c1	257327779	XCSAFIOESPDFHQ-ZDUSSCGKSA-N	305.378	0.113	0	40	DCAB	
CO[C@@H]1CC[C@@H](NC(=O)c2ccnc(N3CCCC3)c2)[C@H]1O	257200482	ADNFCZJTAUURLS-UMVBOHGHSA-N	305.378	0.950	0	40	DCAB	
CN1CCN(CC2=Cc3ccccc3OC2)C[C@@H](C(N)=O)C1	257206932	BFNMACLQQBTCTG-HNNXBMFYSA-N	301.390	0.811	0	40	DCAB	
Cc1nccn1[C@@H]1CCC[C@@H](NC(=O)c2cn(C)cn2)[C@H]1O	257255186	KGMRJTGJBNMSTB-MRVWCRGKSA-N	303.366	0.810	0	40	DCAB	
Cc1nc(O)cc([C@H]2COCCN2C(=O)Cn2cccn2)n1	257256842	KNCDXRUQCOKWNR-GFCCVEGCSA-N	303.322	0.287	0	40	DCAB	
COc1ccccc1CC(=O)N1CCN(C)C[C@H]1C(=O)N(C)C	257211488	BZBAJGPRCWPQNA-AWEZNQCLSA-N	319.405	0.469	0	40	DCAB	
CO[C@@H]1CCN(C(C)=O)C[C@H]1CC(=O)NCCn1ccnc1C	585281551	ZEYKSPBZEBYNKS-HUUCEWRRSA-N	322.409	0.581	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CCN(C[C@H]2CCCCO2)CC1	54993070	UGZPXOIGVCNMRT-CQSZACIVSA-N	319.471	0.760	0	40	DCAB	
Cc1n[nH]c([C@H]2CN(C(=O)[C@@H](C)Oc3cccnc3)CCO2)n1	76045660	SORGCCZIRXDEAQ-ZWNOBZJWSA-N	317.349	0.876	0	40	DCAB	
Cc1nn(C)c(-n2cccn2)c1C(=O)N[C@@H]1C=C[C@H](CO)C1	548646724	NXKNFPPDPZIZIG-NWDGAFQWSA-N	301.350	0.581	0	40	DCAB	
O=C(CCNC1Cc2ccccc2C1)N[C@H]1CCS(=O)(=O)C1	97378087	WKORZMWVBGYEOA-AWEZNQCLSA-N	322.430	0.437	0	40	DCAB	
O=C(CN1C(=O)[C@@H]2CCCN2C(=O)c2ccccc21)NC1CC1	12146258	GNWRZEWJVIDOJJ-AWEZNQCLSA-N	313.357	0.916	0	40	DCAB	
CCCNC(=O)COCC(=O)N1CCN(c2ccccc2)CC1	13943997	MMSOXADGJLFFSG-UHFFFAOYSA-N	319.405	0.878	0	40	DCAB	
Cc1nccc(N2CCO[C@@H](C(=O)N3CCSCC3)C2)n1	1888844677	XVGQNBASARTOHK-GFCCVEGCSA-N	308.407	0.566	0	40	DCAB	
CN1CCO[C@H]2CN(C(=O)c3ncc(Cl)cn3)CC[C@H]2C1	1565546985	CZOIFDVLDMUYMU-JQWIXIFHSA-N	310.785	0.923	0	40	DCAB	
Cc1ccc(N2C[C@H](NC(=O)N(CCO)CCO)CC2=O)cc1	4359952	SXYBXRLQOFIWBZ-CYBMUJFWSA-N	321.377	0.097	0	40	DCAB	
CC(=O)NCCNC(=O)N[C@H]1CC(=O)N(c2cccc(F)c2)C1	5194122	IGCADMXHKXVRAD-LBPRGKRZSA-N	322.340	0.366	0	40	DCAB	
CN1C(=O)N[C@H](c2ccc(F)cc2)C2=C1CN(CCO)C2=O	36678935	NLPJKXMFYKOCRF-CYBMUJFWSA-N	305.309	0.610	0	40	DCAB	
CN(C)C(=O)N1CCN(Cn2ncc3ccccc3c2=O)CC1	40520044	PNSWKTRPYBBOKX-UHFFFAOYSA-N	315.377	0.653	0	40	DCAB	
CN(C)C1(CNC(=O)[C@@H]2CCS(=O)(=O)C2)CCCCC1	52550872	XVPWWOIGAVJEEB-GFCCVEGCSA-N	302.440	0.802	0	40	DCAB	
COc1cccc(NC(=O)CN(C)CC(=O)N2CCNC2=O)c1	8065903	QGQVKEGWFOIQGW-UHFFFAOYSA-N	320.349	0.117	0	40	DCAB	
CC(=O)NCCOC(=O)c1cccc(S(=O)(=O)N(C)C)c1	10109521	JGIJDCFJLHMVGR-UHFFFAOYSA-N	314.363	0.230	0	40	DCAB	
CCc1nnc(NC(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)s1	12533400	QKRGVNWCLXBALZ-RKDXNWHRSA-N	320.374	0.990	0	40	DCAB	
CNC(=O)c1nnn2c1[nH]c(=O)c1c3c(sc12)CCCC3	19810760	JATOSZACPUWJPA-UHFFFAOYSA-N	303.347	0.871	0	40	DCAB	
Cc1ccc(NC(=O)C[C@H]2SC(NC(=N)N)=NC2=O)cc1	20028236	FAJFDZZRNYESEX-SECBINFHSA-N	305.363	0.805	0	40	DCAB	
COCCNC(=O)COc1ccc(N(C)S(C)(=O)=O)cc1	22230415	OREAJAJLRKKCGT-UHFFFAOYSA-N	316.379	0.224	0	40	DCAB	
CCN(CC)S(=O)(=O)c1ccc(N(C)CC(=O)NC)nc1	22385152	MDSZDBHSSVVIAL-UHFFFAOYSA-N	314.411	0.294	0	40	DCAB	
CCN(C1CC1)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1	25675743	HJBFCJHTCKOLGW-UHFFFAOYSA-N	309.347	0.389	0	40	DCAB	
CCN(CCn1nc2ccccn2c1=O)CC(=O)NC(C)C	32803996	GJVIHSQTDQFTOT-UHFFFAOYSA-N	305.382	0.343	0	40	DCAB	
C[C@@H]1CN(S(=O)(=O)NC[C@H](N)c2ccccc2)C[C@@H](C)O1	36297754	OQMRTSYLFSENPN-BZPMIXESSA-N	313.423	0.630	0	40	DCAB	
CC(=O)N1CCN(S(=O)(=O)c2ccsc2C(=O)O)CC1	37326340	LBXRQIHVKWDKNA-UHFFFAOYSA-N	318.376	0.299	0	40	DCAB	
COc1ccccc1NC(=O)C[C@H]1Cn2ncnc2NC1=O	40386480	VSNOIUXGMQPLKL-VIFPVBQESA-N	301.306	0.884	0	40	DCAB	
CN(Cc1cnn(C)c1)C(=O)NCC(C)(C)N1CCOCC1	44891280	VYGODHUZBIWBLO-UHFFFAOYSA-N	309.414	0.672	0	40	DCAB	
COC[C@@H](C)NC(=O)CS(=O)(=O)c1ccc(OC)cc1	44947831	AJGVPLYXKXYLET-SNVBAGLBSA-N	301.364	0.620	0	40	DCAB	
NC(=O)c1cnc(N2CCN(c3cnccn3)CC2)c(Cl)c1	47087894	CLDTVAIPDHCRBS-UHFFFAOYSA-N	318.768	0.951	0	40	DCAB	
CCN(C(=O)CS(=O)(=O)c1nncn1C)C1CCCCC1	47622477	QQEKOVDQSHUSDV-UHFFFAOYSA-N	314.411	0.770	0	40	DCAB	
CC(=O)NCCNC(=O)NCc1cnn(-c2ccccc2)c1	48264087	GNKAQBVBKDZDOK-UHFFFAOYSA-N	301.350	0.808	0	40	DCAB	
CCc1cc(NC2CCN(CC(=O)NC)CC2)n2ncnc2n1	51924029	ZGSMMJRVHQBJKT-UHFFFAOYSA-N	317.397	0.309	0	40	DCAB	
Cc1ccc(-n2nnc(C(=O)N3CC[C@@H](C(N)=O)C3)c2C)cc1	56877348	REMSBIXMZVMTMN-GFCCVEGCSA-N	313.361	0.832	0	40	DCAB	
Cn1c(CN2CCCC[C@H]2Cn2cccn2)cc(=O)n(C)c1=O	69632204	PFUSCVCYBOAADL-ZDUSSCGKSA-N	317.393	0.335	0	40	DCAB	
O=C(Cn1cnc2sccc2c1=O)N1CCN(C2CC2)CC1	71836769	CZIFWKLYSOWDDE-UHFFFAOYSA-N	318.402	0.765	0	40	DCAB	
O=C(NCC(=O)N1CCN(C2CC2)CC1)OCC(F)(F)F	71896097	DEYZQRYYWALZOL-UHFFFAOYSA-N	309.288	0.582	0	40	DCAB	
CN1CCC(c2cccc(CCC(=O)NCC(N)=O)n2)CC1	72366919	NYKXVMPJLCLMHK-UHFFFAOYSA-N	304.394	0.425	0	40	DCAB	
Cc1cc(C(=O)N2CCN(C)CC2)nc([C@H]2CCCN(C)C2)n1	72369289	UNWZJXZAUXSEJC-AWEZNQCLSA-N	317.437	0.982	0	40	DCAB	
Cc1nnnn1-c1ccc(C(=O)NCCN2CCOCC2)cc1	72405644	JLSKHKQAKCHRQO-UHFFFAOYSA-N	316.365	0.033	0	40	DCAB	
Cn1nc2c(cc1=O)CN(Cc1cc(=O)n3ccccc3n1)CC2	76064711	KFEPBUWWLOJHNG-UHFFFAOYSA-N	323.356	0.347	0	40	DCAB	
CC(C)c1nc2n(n1)C[C@@H](NCCCS(C)(=O)=O)CC2	89893734	GUTWKGUWYMPERQ-NSHDSACASA-N	300.428	0.741	0	40	DCAB	
CN1CCN([C@@H]2COC3(CCN(Cc4cc[nH]n4)CC3)C2)CC1	96074165	XEQFOUCEDIBZQA-INIZCTEOSA-N	319.453	0.781	0	40	DCAB	
COCCO[C@@H]1C[C@H]2CN(c3cc(OC)ncn3)CCN2C1	96183188	GTTUPOBJRGVXIM-QWHCGFSZSA-N	308.382	0.411	0	40	DCAB	
COc1ccc([C@@]2(CS(C)(=O)=O)OC[C@H](CO)O2)cc1	96531754	JUYRJTSEARQSJY-STQMWFEESA-N	302.348	0.300	0	40	DCAB	
O=C(NCC[C@@H]1C[C@H]2CC[C@H]1C2)C1=NN(CCO)C(=O)CC1	108149626	MXXZNTNUGOHADO-RWMBFGLXSA-N	307.394	0.900	0	40	DCAB	
CNC(=O)[C@@H]1CCC[C@H]1NC(=O)[C@H](C)S(=O)(=O)C(C)C	108150086	NQUWEUSGSNDKKI-HBNTYKKESA-N	304.412	0.229	0	40	DCAB	
CN(C)c1cncc(O[C@H]2CCN(C(=O)c3ncccn3)C2)n1	225406213	BFNVLCFINFGGNB-NSHDSACASA-N	314.349	0.626	0	40	DCAB	
COc1nn(C)cc1C(=O)N1CCC[C@@H](Oc2cccnn2)C1	225454490	PWRJEZGQNOJSOS-LLVKDONJSA-N	317.349	0.902	0	40	DCAB	
CCOC(=O)CN(c1ccc(CC(=N)N)cc1)S(C)(=O)=O	226106533	CRCLVKWBBJGSTC-UHFFFAOYSA-N	313.379	0.494	0	40	DCAB	
CC(=O)NCC(=O)N1C[C@@H](c2ccccc2)[C@@H](c2ncon2)C1	238815933	BLXAOZGTGXKTSD-KBPBESRZSA-N	314.345	0.915	0	40	DCAB	
COCCN1C(=O)CO[C@H]2CN(C(=O)Cc3cccs3)C[C@@H]21	257222988	DVKBJJIDCMXIKG-STQMWFEESA-N	324.402	0.375	0	40	DCAB	
CC(C)S(=O)(=O)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1	257270391	MUAUOZSUNKQBKT-GHMZBOCLSA-N	312.382	0.501	0	40	DCAB	
CCCS(=O)(=O)N1CC[C@H](c2[nH]ncc2S(C)(=O)=O)C1	257282323	OTHLRSDJVVLBHC-VIFPVBQESA-N	321.424	0.342	0	40	DCAB	
O=C(CN1C(=O)CCC1=O)Nc1cnn(C[C@H]2CCCCO2)c1	390828459	QZSNCIKNJIFRBA-GFCCVEGCSA-N	320.349	0.540	0	40	DCAB	
Cc1nn(C)c(C)c1S(=O)(=O)N1[C@H]2CC[C@@H]1CN(C)CC2	521394468	OMXAJHUWOGKENB-QWHCGFSZSA-N	312.439	0.894	0	40	DCAB	
O=C(CCCn1cnnn1)Nc1nc(-c2cccs2)n[nH]1	524733899	AQNGANBGSTVWSK-UHFFFAOYSA-N	304.339	0.939	0	40	DCAB	
COCCNC(=O)[C@@H]1CN(C(=O)CC2CC2)Cc2ccnn21	575405138	RGRBBMLYXDJRHL-ZDUSSCGKSA-N	306.366	0.329	0	40	DCAB	
Cn1cc(Cl)c(CNC(=O)N[C@@H]2CCS(=O)(=O)C2)n1	1548451822	HNQBYLJTICLKBO-SSDOTTSWSA-N	306.775	0.060	0	40	DCAB	
COc1nc(C)cc(N2CCC[C@@](O)(Cc3nncn3C)C2)n1	1548936763	UIJVBIUTLUHZFZ-OAHLLOKOSA-N	318.381	0.496	0	40	DCAB	
Cc1nnc(CN2CCC[C@@H](NS(=O)(=O)C3CC3)C2)o1	1889119650	TZFZUCISTORXHZ-SNVBAGLBSA-N	300.384	0.424	0	40	DCAB	
CCN=c1nc(N2CCN(Cc3nc(C)no3)CC2)cc[nH]1	2087126981	AAZDPUYZVDAQDO-UHFFFAOYSA-N	303.370	0.344	0	40	DCAB	
O=C1[C@H]2CN(Cc3ncon3)C[C@@H]2C(=O)N1Cc1ccccc1	2087131121	QSVZJWVSHKJLOM-STQMWFEESA-N	312.329	0.687	0	40	DCAB	
CNC(=O)NC(=O)CCN1CCCN(c2ccc(C)nn2)CC1	84191758	XVHBBVWQCMMXHA-UHFFFAOYSA-N	320.397	0.143	0	40	DCAB	
CNC(=O)CSc1nnnn1-c1ccc(OC)cc1OC	415297	MWASQDBAFCHVQY-UHFFFAOYSA-N	309.351	0.518	0	40	DCAB	
CNC(=O)[C@@H]1CCCN1CC(=O)N1CCO[C@H]2CCCC[C@@H]21	55017995	REYIPPRUPPNHGW-IHRRRGAJSA-N	309.410	0.367	0	40	DCAB	
COC(=O)c1ccccc1NC(C)=C1C(=O)NC(=S)NC1=O	6691718	QAZQVIYIXLFNNR-UHFFFAOYSA-N	319.342	0.690	0	40	DCAB	
NC(=O)C1CCN(CC(=O)Nc2ccc3c(c2)OCCO3)CC1	3288711	GBXVVBDNHIULJN-UHFFFAOYSA-N	319.361	0.594	0	40	DCAB	
O=c1[nH]c2ccccc2n1CN1CCN(c2ncccn2)CC1	25665597	MHCNDVPBJUYBIE-UHFFFAOYSA-N	310.361	0.899	0	40	DCAB	
CN(C)c1cccc(C(=O)NCCN2CCCS2(=O)=O)c1	58370441	UJZYAUYPKYMABY-UHFFFAOYSA-N	311.407	0.518	0	40	DCAB	
O=C(O)CN1C(=O)S[C@@H](Nc2cccc(C(=O)O)c2)C1=O	2226970	GVBBTYSIKUUTOA-SECBINFHSA-N	310.287	0.903	0	40	DCAB	
C[C@]12CCC(=O)N1[C@H](C(=O)NCCCn1cccn1)CS2	45936222	GSWVBXSZXAXAGA-FZMZJTMJSA-N	308.407	0.843	0	40	DCAB	
CN(C)c1ncnc2c1CN(CC(=O)NC[C@H]1CCCO1)CC2	62639868	HWMLWDORAVSPBZ-GFCCVEGCSA-N	319.409	0.196	0	40	DCAB	
CC(=O)N1CCN(CCNC(=O)c2cc(C(C)(C)C)n[nH]2)CC1	65454323	PFIITWHTUOIKQP-UHFFFAOYSA-N	321.425	0.601	0	40	DCAB	
CCNC(=O)CNC(=O)C(=O)Nc1cccc([C@H](C)OC)c1	65623055	VSWYDKLRHWJYSB-JTQLQIEISA-N	307.350	0.585	0	40	DCAB	
NS(=O)(=O)CCNC(=O)[C@H]1C[C@H]1c1cc(F)ccc1F	72304060	GAAARQCKGILZDT-WPRPVWTQSA-N	304.318	0.473	0	40	DCAB	
CCN1C[C@@H](NC(=O)c2ccc(-c3nnn(C)n3)cc2)CC1=O	67489583	JXXWGSCVSBWHHO-LBPRGKRZSA-N	314.349	0.228	0	40	DCAB	
O=C(CN1CCO[C@@H](Cn2cccn2)C1)NC(C1CC1)C1CC1	69392523	QYSKVVIPRFUHNO-OAHLLOKOSA-N	318.421	0.889	0	40	DCAB	
O=C1NC(=O)C2(CCN(C(=O)[C@H]3C[C@H]3c3ccco3)CC2)N1	71835219	FCINGVJAAVYYHU-ZJUUUORDSA-N	303.318	0.584	0	40	DCAB	
Cn1ncc2c(N3CCCN(c4ncccn4)CC3)ncnc21	69560680	MBBPIMVQVSUUDA-UHFFFAOYSA-N	310.365	0.870	0	40	DCAB	
CCNC(=O)N[C@H]1CN(C(=O)c2ccccc2O)C[C@@H]1OC	71898215	FASBFPFRRRJCDZ-AAEUAGOBSA-N	307.350	0.551	0	40	DCAB	
CCOc1ccnc(N2CCN(C(=O)[C@@H]3CCN(C)C3)CC2)n1	69702757	PXZGXQBYTGPQAB-CYBMUJFWSA-N	319.409	0.476	0	40	DCAB	
Cc1nc(C(=O)N2CC3(CCNCC3)C[C@@H]2C)c(=O)[nH]c1C	567661899	ONRCBPQTDSTBLK-JTQLQIEISA-N	304.394	0.991	0	40	DCAB	
CO[C@@H](C)CNS(=O)(=O)c1ccc2c(c1)C[C@H](C(=O)O)O2	566617929	OUHATAIBJWVYOX-QPUJVOFHSA-N	315.347	0.388	0	40	DCAB	
O[C@@H]1[C@@H](NCc2ccccn2)CO[C@H]1CN1CCC(F)(F)C1	514289168	XVUFVEJVMOQIRH-MELADBBJSA-N	313.348	0.641	0	40	DCAB	biogenic,in-vitro
Cc1nc(NS(C)(=O)=O)sc1C(=O)N1CCOCC1	225878526	HNMUXRGVTOWJJJ-UHFFFAOYSA-N	305.381	0.295	0	40	DCAB	
COCCC(=O)N1CCOC[C@@]2(CCN(c3ncccn3)C2)C1	96202350	IBJOGRUHPNHIRV-INIZCTEOSA-N	320.393	0.568	0	40	DCAB	
CN(C)C(=O)CO[C@@H]1COC2(CCN(c3ncccn3)CC2)C1	96047837	PXPZGAXWFUQCKX-ZDUSSCGKSA-N	320.393	0.709	0	40	DCAB	
CCc1cnc(N2CCO[C@@H]3CN(CCO)CC[C@@H]3C2)nc1	96249771	CWWHOFJTPLPAEV-HUUCEWRRSA-N	306.410	0.558	0	40	DCAB	
Cn1c(CNC(=O)c2ccn3nnnc3c2)nc2ccccc21	96232319	FSWCWTCFIBLWQY-UHFFFAOYSA-N	307.317	0.941	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CC[C@@H](O)[C@@H]2Cc2ccccc2)c1	96200021	GQQHAUKGAYJXSX-UONOGXRCSA-N	321.402	0.787	0	40	DCAB	
O=C(N1CCCO1)[C@]12COC[C@H]1CN(CC1CCOCC1)C2	96208840	VOHWAGCIEQAQBR-GDBMZVCRSA-N	310.394	0.525	0	40	DCAB	
COc1ccc(N2CCC[C@@H](C(=O)Nc3nc[nH]n3)C2)nn1	95479949	WHWBMBQLCBMBPK-SECBINFHSA-N	303.326	0.458	0	40	DCAB	
CN1CCN([C@@H]2CN(C(=O)CCc3cccs3)C[C@H]2O)CC1	257216445	CUNURJUIVUUZDS-HUUCEWRRSA-N	323.462	0.500	0	40	DCAB	
O=C(NC[C@]1(O)CCCN(c2ncccn2)C1)c1ccon1	257263840	LRSCRSUGAGFYQS-CQSZACIVSA-N	303.322	0.226	0	40	DCAB	
Cn1c(CCNC(=O)[C@@H]2C[C@H](O)CN2)nc2c(F)cccc21	262521366	NVMRFXQDPOYGJR-ONGXEEELSA-N	306.341	0.094	0	40	DCAB	
CO[C@H]1[C@H](C(=O)Nc2cn(C)nc2C)CC[C@H]1N(C)C(C)=O	585281120	TXKSPECROBCNQM-BNOWGMLFSA-N	308.382	0.939	0	40	DCAB	
CCN(CC(=O)NC)C(=O)[C@@H]1CCCN(c2ccccn2)C1	58341828	GEQHHVOVKKTZMG-CYBMUJFWSA-N	304.394	0.893	0	40	DCAB	
O=C(NCCCn1cncn1)[C@H]1CC(=O)N(c2ccccc2)C1	41865124	NGFZNJIMTVRUPN-ZDUSSCGKSA-N	313.361	0.838	0	40	DCAB	
O=C(CCn1ccc(O)nc1=O)NCc1cc(C2CC2)ncn1	585361081	ZHTIBQCVWNLIPB-UHFFFAOYSA-N	315.333	0.323	0	40	DCAB	
COc1ccc(NC(=O)CN(C)C(=O)CCn2cncn2)cc1	11598399	SAMKKVMXROTSDI-UHFFFAOYSA-N	317.349	0.774	0	40	DCAB	
NS(=O)(=O)c1ccc(OCCOC(=O)c2cccnc2)cc1	16694752	JZUFYWQWHRAXOD-UHFFFAOYSA-N	322.342	0.965	0	40	DCAB	
CN(C)[C@H]1COC2(CCN(C(=O)c3cccc(=O)n3C)CC2)C1	1614934349	PAPUMMDLNSQAHZ-CYBMUJFWSA-N	319.405	0.711	0	40	DCAB	
CC(C)CNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3csnn3)C[C@H]1O2	1565550578	DUNQNXKHTAEDCX-HOSYDEDBSA-N	324.406	0.540	0	40	DCAB	
Cn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cccc(F)c21	100893859	HLYZYNQPHHDIHM-PEZBUJJGSA-N	321.333	0.955	0	40	DCAB	
O=C(NCCOCCN1C(=O)CCC1=O)OCc1ccccn1	575620110	PNWGQPFHEZHHHW-UHFFFAOYSA-N	321.333	0.473	0	40	DCAB	
O=C(O)CNC(=O)CNC(=O)Cn1ccc2c(Cl)cccc21	40313019	WUPSWVQFZXPAFI-UHFFFAOYSA-N	323.736	0.612	0	40	DCAB	biogenic
Cc1c(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cnn1C	40481421	CZNNUCPFIJLZBK-UHFFFAOYSA-N	322.390	0.348	0	40	DCAB	
CCCCn1[nH]cc/c1=N\C(=O)CN1CCn2c(C)nnc2C1	100921419	XOVGGYZAMLXCKV-GHRIWEEISA-N	317.397	0.459	0	40	DCAB	
C[C@@H](CNC(=O)c1cnn(C)c1-n1cccc1)N1CCOCC1	40512879	JQYJLOVYTBRIPF-ZDUSSCGKSA-N	317.393	0.661	0	40	DCAB	
CN(C)CCNc1c(NCC2(N(C)C)CCCC2)c(=O)c1=O	101697715	OECAJACJGABJKN-UHFFFAOYSA-N	308.426	0.542	0	40	DCAB	
O=S(=O)(CCn1cnc2ccccc21)NCc1cc[nH]n1	32927612	GFJIMWHQHNSNQF-UHFFFAOYSA-N	305.363	0.879	0	40	DCAB	
O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)NC[C@H]1CCOC1	41371479	MHRFTCCMHHMVCQ-LLVKDONJSA-N	317.345	0.233	0	40	DCAB	
C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)NCC2CC2)C1=O	42082768	SWLNDXBNHNUSBC-INIZCTEOSA-N	301.346	0.980	0	40	DCAB	
Cc1cccc(OCCNC(=O)CN2CCN(CCO)CC2)c1	22943460	MWXSJVZTQMGFPT-UHFFFAOYSA-N	321.421	0.100	0	40	DCAB	
CCOC(=O)NCCC(=O)N[C@@H]1CCCN(c2ncccn2)C1	54016636	UQSMKUOVHWCCNA-GFCCVEGCSA-N	321.381	0.698	0	40	DCAB	
COc1ccc(OC)c([C@H]2C(C(N)=O)=C(C)N=C3N=CNN32)c1	71365	NSPPDCBYVXOHBM-ZDUSSCGKSA-N	315.333	0.722	0	40	DCAB	
O=C([C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)N1CCOCC1)N1CCOCC1	5368374	XAZPAHGGYYCPJY-NMWPEEMBSA-N	320.389	0.142	0	40	DCAB	
C[C@]1(NS(=O)(=O)c2ccccc2F)CCS(=O)(=O)C1	7304255	RJXXOPOWBYPPPH-NSHDSACASA-N	307.368	0.681	0	40	DCAB	
COc1cc2ncn(CC(=O)NC(C)C)c(=O)c2cc1OC	9389870	WIWZIXXOJVYXJW-UHFFFAOYSA-N	305.334	0.938	0	40	DCAB	biogenic
CC(=O)Nn1ccc2c(cnc3nc(-c4ccncc4)nn32)c1=O	13693134	WGJGXDLFYNOFGJ-UHFFFAOYSA-N	321.300	0.591	0	40	DCAB	
O=c1c2ccc(Cl)cc2ncn1[C@@H]1CS(=O)(=O)C[C@H]1O	14198553	ASKKPIVUTWOFDT-GHMZBOCLSA-N	314.750	0.380	0	40	DCAB	
COCCCN[C@@H](CC(=O)Nc1ccc(C(=O)O)cc1)C(=O)O	16778894	WFASVUVWTNJAQJ-LBPRGKRZSA-N	324.333	0.793	0	40	DCAB	
Cn1ccc(NC(=O)CN2CCCN(c3ccccn3)CC2)n1	19658890	FCSQXXWLBIRDDQ-UHFFFAOYSA-N	314.393	0.966	0	40	DCAB	
CCC(NCCN1CCCCC1)=C1C(=O)N(C)C(=O)N(C)C1=O	20842194	VMAYBPYAOPWODD-UHFFFAOYSA-N	322.409	0.776	0	40	DCAB	
O=C(N1CCOCC1)N1CCN(C[C@H](O)c2ccccc2)CC1	22548314	DWVWLFRCOGWNNC-INIZCTEOSA-N	319.405	0.790	0	40	DCAB	
CCN1CCN(C(=O)COc2ccc(-n3cnnn3)cc2)CC1	27976040	QYISOYOZWKKPRK-UHFFFAOYSA-N	316.365	0.205	0	40	DCAB	
Cn1cc(C(=O)Nc2cccc(CN3C(=O)CNC3=O)c2)cn1	46361172	ISHZNNLTWKRTNW-UHFFFAOYSA-N	313.317	0.724	0	40	DCAB	
CNC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](NC)C2)cc1	53203031	KRXGYARTVNFZPD-LBPRGKRZSA-N	311.407	0.419	0	40	DCAB	
COCCNC(=O)CSc1nc2ccccc2c(=O)n1C	57472349	BJDZUGUCLKGWLL-UHFFFAOYSA-N	307.375	0.788	0	40	DCAB	
O=C(Cn1cc(-c2ccccc2)cn1)N[C@@H]1CCS(=O)(=O)C1	65584818	BUBIVIASVTUURR-CQSZACIVSA-N	319.386	0.853	0	40	DCAB	
COc1ccnc(N2CCN(C(=O)c3cccn3C)CC2)n1	69371441	LRKVZZXUGQYSBU-UHFFFAOYSA-N	301.350	0.786	0	40	DCAB	
C[C@@H](O)CN1CCN(CC(=O)N(C)Cc2cccc(F)c2)CC1	69656479	NKFGAIMAYWYSMZ-CQSZACIVSA-N	323.412	0.783	0	40	DCAB	
COC[C@H](C)S(=O)(=O)NC[C@@H](C(C)C)N1CCOCC1	69699302	BBQOAYKTLMUJTJ-STQMWFEESA-N	308.444	0.298	0	40	DCAB	
Cc1ncncc1C(=O)N1CCN(C[C@H](O)C(C)(C)C)CC1	69771872	QPZFETWLPDYHFM-AWEZNQCLSA-N	306.410	0.950	0	40	DCAB	
O=c1ccc(-n2cncn2)nn1CN1CCO[C@H]2CCCC[C@@H]21	71817135	UJYKBDURWXERMH-STQMWFEESA-N	316.365	0.425	0	40	DCAB	
Cc1cnn(CCC(=O)N2CCN([C@H]3CCC[C@H]3O)CC2)c1	72269253	PXMINRDLQLLSMB-LSDHHAIUSA-N	306.410	0.639	0	40	DCAB	
CC(C)[C@H](NC(=O)N1CCN(c2ncccn2)CC1)C(=O)O	72404306	WYNUVWKXIBKXMI-NSHDSACASA-N	307.354	0.417	0	40	DCAB	
CNS(=O)(=O)[C@@H]1CCCN(C(=O)CC2(O)CCCCC2)C1	73664617	RZINZCOAWGQIBN-GFCCVEGCSA-N	318.439	0.612	0	40	DCAB	
Cn1cc(N2CCC[C@@H](NC(=O)NC[C@H](O)C3CC3)C2)cn1	74614764	WIQQHEJRRDWTCN-OCCSQVGLSA-N	307.398	0.459	0	40	DCAB	
O=C(C[C@H]1CCCO1)NS(=O)(=O)N1CCc2ccccc2C1	75584542	ZSMGXAIFQUVPLR-CQSZACIVSA-N	324.402	0.975	0	40	DCAB	
CC(C)NC(=O)CN1CCN(C[C@@H](O)c2cccs2)CC1	85436948	COYMDFSREZRGAA-CYBMUJFWSA-N	311.451	0.924	0	40	DCAB	
Cc1cnc(N2CCC3(CC2)CCN3CC(=O)N(C)C)nc1	96077979	KUNQDRCKZYHWLW-UHFFFAOYSA-N	303.410	0.918	0	40	DCAB	
COCC(=O)N[C@H]1COCCC12CCN(c1ncccn1)CC2	96216773	AKLIEZDJAHKXPX-ZDUSSCGKSA-N	320.393	0.615	0	40	DCAB	
CCS(=O)(=O)N1CC[C@]2(C[C@H](Nc3cnccn3)CO2)C1	96219432	NRFZSXYAVWJGOB-AAEUAGOBSA-N	312.395	0.472	0	40	DCAB	
CCN1CCN(C)C2(CCN(Cc3cnn(C)c3)CC2)C1=O	96230033	YBFLEGGISJBZTH-UHFFFAOYSA-N	305.426	0.549	0	40	DCAB	
O=C(CCO)N1C[C@H]2CCN(Cc3cccnc3)C(=O)[C@@H]2C1	96249169	ZPBNCRSUAYGUEM-ZIAGYGMSSA-N	303.362	0.271	0	40	DCAB	
CN(C)[C@H]1CCCN(S(=O)(=O)c2cccc3nonc23)C1	96476648	GVPQPTUSVWDEQN-JTQLQIEISA-N	310.379	0.938	0	40	DCAB	
Cn1ccc(NC(=O)C(=O)N2CCC[C@@H](N3CCCC3)C2)n1	97212563	FYFJPLKCFADDEH-GFCCVEGCSA-N	305.382	0.445	0	40	DCAB	
CN(C)c1cncc(O[C@H]2CCN(S(=O)(=O)C3CC3)C2)n1	225408011	GRZWFVFYDQLABF-JTQLQIEISA-N	312.395	0.488	0	40	DCAB	
CNc1nccnc1[C@H]1CN(C(=O)Cc2nonc2C)CCO1	257215859	CRZNWBOWZZTJCD-LLVKDONJSA-N	318.337	0.352	0	40	DCAB	
CC(=O)N1CC2(CCN(C(=O)c3cnco3)CC2)C[C@@]1(C)CO	257263028	LOBPPFIEZCCHBJ-HNNXBMFYSA-N	321.377	0.900	0	40	DCAB	
Cc1nc(O)cc([C@H]2CN(C(=O)c3cnccn3)CCO2)n1	257315663	VCICLQGRQNGRFL-GFCCVEGCSA-N	301.306	0.494	0	40	DCAB	
CC[C@@H](NC(=O)c1nc(N)nc(N(C)C)n1)c1ccncc1	557623673	CWJUEBQKLXIBQK-SNVBAGLBSA-N	301.354	0.796	0	40	DCAB	
O=C(C[C@@H]1C[C@H]2CN(C(=O)[C@H]3[C@H]4COC[C@H]43)C[C@H]2O1)N1CCC1	585109638	YDEMSAIPHDXCDV-HFVXDEDMSA-N	320.389	0.117	0	40	DCAB	
CN(C)c1ccnc(N2CCO[C@@H](C(=O)N3CCCC3)C2)n1	2086884772	XAOQMTYDBRPIDW-GFCCVEGCSA-N	305.382	0.370	0	40	DCAB	
CC(C)(C)c1n[nH]c([C@@H]2CN(C(=O)[C@@H]3CCC(=O)N3)CCO2)n1	78890050	NZJUZBWGVDNBQR-UWVGGRQHSA-N	321.381	0.281	0	40	DCAB	
COCCn1cc(NC(=O)N2CC[S@](=O)C(C)(C)C2)cn1	79076189	AMJWQPNINVURJX-OAQYLSRUSA-N	314.411	0.904	0	40	DCAB	
Nc1cccc(S(=O)(=O)n2cnc3c(S)ncnc32)c1	6045198	ISIVMNCKPOMYHU-UHFFFAOYSA-N	307.360	0.934	0	40	DCAB	
Nc1cc(N)nc(SCN2C(=O)c3ccccc3C2=O)n1	6393260	KXMRPUWTDSMANM-UHFFFAOYSA-N	301.331	0.987	0	40	DCAB	
COc1ccc(CCNC(=O)C(=O)NCCN(C)C)cc1OC	8091151	NPSBBTWCXZIEQU-UHFFFAOYSA-N	323.393	0.040	0	40	DCAB	
CC(=O)Nc1nc(Cn2c(-c3ncccn3)noc2=O)cs1	58295040	UCBKLUSKJVCIIU-UHFFFAOYSA-N	318.318	0.757	0	40	DCAB	
C[C@@H]1C[C@@H](C)CN(CCCNC(=O)Cn2nc(O)ccc2=O)C1	44952627	VFDBBCALHWJBOJ-CHWSQXEVSA-N	322.409	0.433	0	40	DCAB	
O=C(NCCNc1ncccn1)[C@H]1CC(=O)N(C2CCCC2)C1	47105725	VCUFZMNPKFKHIW-LBPRGKRZSA-N	317.393	0.796	0	40	DCAB	
Cn1ccc(NC(=O)CN2C(=O)NC3(CCCCC3)C2=O)n1	24473117	GMNLLESPAYWODL-UHFFFAOYSA-N	305.338	0.613	0	40	DCAB	
CN(C)CCCNC(=O)Nc1ccc(S(N)(=O)=O)cc1	12918029	BSLLVAJPOLVUKW-UHFFFAOYSA-N	300.384	0.407	0	40	DCAB	
C[C@H](NC(=O)CN1NS(=O)(=O)c2ccccc2C1=O)C1CC1	95393324	ZCCHREMIDOIKSL-VIFPVBQESA-N	323.374	0.250	0	40	DCAB	
C[C@@H](OC(=O)c1cc(S(N)(=O)=O)ccc1Cl)C(N)=O	14244220	WQEJAWWZRKCUCE-RXMQYKEDSA-N	306.727	0.018	0	40	DCAB	
CSc1ccc(S(=O)(=O)N[C@H]2C=CS(=O)(=O)C2)cc1	4783660	GLSZCWCVLABYBL-VIFPVBQESA-N	319.429	0.998	0	40	DCAB	
CN(C)C(=O)CSCC(=O)OCC(=O)NCc1ccccc1	6939996	BDLHOHCZQKEXOA-UHFFFAOYSA-N	324.402	0.667	0	40	DCAB	
C[C@@H]1CCCC[C@H]1NC(=O)CN1CCN(S(C)(=O)=O)CC1	15400894	JMMIPBCTCGEWEX-CHWSQXEVSA-N	317.455	0.259	0	40	DCAB	
CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(N)=O	7782862	PURQRGNSMQXOMS-NSHDSACASA-N	302.421	0.880	0	40	DCAB	
Cn1c(=O)[nH]c(=O)c2c1ncn2CC(=O)c1ccc(F)cc1	8048426	DQMGZICRASDYQS-UHFFFAOYSA-N	302.265	0.445	0	40	DCAB	
Nc1cc(=O)[nH]c(SCc2nnnn2-c2ccc(F)cc2)n1	16669819	UJKKFCDMTSDLNR-UHFFFAOYSA-N	319.325	0.759	0	40	DCAB	
CNc1cc2c(nn1)CCN(C(=O)Cc1c(C)nn(C)c1C)C2	71860143	XNLQYDQCGHBNCD-UHFFFAOYSA-N	314.393	0.996	0	40	DCAB	
CC(C)(C)OC(=O)NC1C[C@@H]2CS(=O)(=O)C[C@H](C1)C2N	91675887	BSHCPZWFQFQQCW-IXBNRNDTSA-N	304.412	0.662	0	40	DCAB	in-vitro
O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccon1	95431041	VZPKMDRRWUCVAG-AWEZNQCLSA-N	301.346	0.824	0	40	DCAB	
COc1cc2c(nn1)CCN(CCC(=O)N1CCOCC1)C2	83925441	UWOFBDLZFGRAPC-UHFFFAOYSA-N	306.366	0.092	0	40	DCAB	
CN(C)CC(=O)N1CCN(C[C@@H](O)COc2ccccc2)CC1	72270836	TUHMZUFAJSIQRB-OAHLLOKOSA-N	321.421	0.132	0	40	DCAB	
COc1ccc(-n2ccc(CNC(=O)[C@H]3CNC(=O)N3)n2)cc1	89455545	ZQXAWRIZTLTRMU-CYBMUJFWSA-N	315.333	0.179	0	40	DCAB	
O=C(NC[C@H]1CCC[C@@]12NC(=O)NC2=O)NC1CCCCC1	89818447	IWSTXNNTAFVAPC-MEBBXXQBSA-N	308.382	0.997	0	40	DCAB	
Cc1n[nH]c([C@H]2CN(CC(=O)N(C)c3nccs3)CCO2)n1	76048757	KXJWPNNOIQQZKN-SNVBAGLBSA-N	322.394	0.606	0	40	DCAB	
C[C@@H](O)CNS(=O)(=O)CC1CN(C(=O)c2cccs2)C1	521398257	OEYNWXUZZAYVHP-SECBINFHSA-N	318.420	0.120	0	40	DCAB	
CCN(CC(=O)N[C@H]1CCCC[C@H]1n1cc(CO)nn1)C1CC1	530412427	QRGCXGWEJBDDHT-LSDHHAIUSA-N	321.425	0.855	0	40	DCAB	
CCN1C[C@H](NC(=O)c2cccc(C(=O)NC3CC3)c2)CC1=O	562782300	WFWNGNSXOMVGOU-CQSZACIVSA-N	315.373	0.929	0	40	DCAB	
COc1ccc(Br)c(S(=O)(=O)NCCN)c1	195544438	IUKPNOZTVWWWNW-UHFFFAOYSA-N	309.185	0.695	0	40	DCAB	
Cc1ccc(C)c(-n2c(=O)[nH]c(C(=O)O)c(CN(C)C)c2=O)c1	222660267	ZECHVPBXOGTEIK-UHFFFAOYSA-N	317.345	0.902	0	40	DCAB	
CN(C)C(=O)N1CCOC[C@@]2(C1)CN(c1ccoc1)C(=O)CO2	96051418	XEJZSXNJZRAYRZ-OAHLLOKOSA-N	323.349	0.395	0	40	DCAB	
CC(C)N1CCN(C)C2(CCN(Cc3cnn(C)c3)CC2)C1=O	96230052	WDOGIJMYZRVKOX-UHFFFAOYSA-N	319.453	0.937	0	40	DCAB	
CN(CCCc1cnn(C)c1)C(=O)C1CCN(CC(N)=O)CC1	91707413	FEAYHYZBFBWXCX-UHFFFAOYSA-N	321.425	0.008	0	40	DCAB	
COC[C@@H]1CN(C(C)=O)CC12CCN(CC(=O)N(C)C)CC2	247963672	FXVLQIUMMFMHPM-AWEZNQCLSA-N	311.426	0.282	0	40	DCAB	
O=C(O)COc1ccc(/C=c2\sc3ncnn3c2=O)cc1	256027949	LJSXHCJPLJPWJV-YHYXMXQVSA-N	303.299	0.162	0	40	DCAB	
Cc1cc(=O)oc(C)c1C(=O)OCC(=O)NC[C@H]1CCCO1	26008763	LIFVZXQTBNEFIV-LLVKDONJSA-N	309.318	0.709	0	40	DCAB	
COCC(=O)N1CC[C@H](Cc2nccnc2-c2ccnn2C)C1	257260227	LBWNBNURVAINRP-GFCCVEGCSA-N	315.377	0.915	0	40	DCAB	
CC(C)Cc1nnc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@@H]32)s1	575424574	UDQPFHYZLGCKNG-SFYZADRCSA-N	316.408	0.432	0	40	DCAB	
CC(C)N1CCc2oc(C(=O)NC[C@H]3CN(C)CCO3)nc2C1	585112325	OPRGHKZJERBVEK-LBPRGKRZSA-N	322.409	0.502	0	40	DCAB	
CN1C[C@@H](C(=O)NC(C)(C)CNC(=O)OC(C)(C)C)CC1=O	69809394	AGJQKQYFMWKQGQ-JTQLQIEISA-N	313.398	0.884	0	40	DCAB	
CCN1C(=O)CC[C@H]1c1nc(CNC(=O)C2CCOCC2)no1	1775964272	ZTSOIFLEDALCQW-NSHDSACASA-N	322.365	0.796	0	40	DCAB	biogenic,in-vitro
COc1cccc(-n2nnc(/C(O)=N/S(C)(=O)=O)c2C)c1	48487217	DQGIWUZBZVBKCJ-UHFFFAOYSA-N	310.335	0.849	0	40	DCAB	
CCS(=O)(=O)NCc1nc(C)cc(N2CCOCC2)n1	96120929	JHPBXTBMVPTGME-UHFFFAOYSA-N	300.384	0.061	0	40	DCAB	
CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC(=O)COCCOCC(N)=O)C2	5742317	IRNKFZWRARRMNB-HSMVNMDESA-N	312.410	0.836	0	40	DCAB	
COc1ccc(N2C[C@@H](C(=O)Nc3nc[nH]n3)CC2=O)cc1	12391057	PJPPVRGBWCTVMG-VIFPVBQESA-N	301.306	0.805	0	40	DCAB	
CCOC(=O)[C@]1(C)N[C@@H](c2cccs2)[C@H]2C(=O)N(C)C(=O)[C@@H]21	19529786	NPGQAVBZJYQQNO-BQVMBELUSA-N	322.386	0.945	0	40	DCAB	
CCN=c1cc(C)nc(N2CCN(Cc3nc(C)no3)CC2)[nH]1	2087127006	XWJNLPDQFQCURH-UHFFFAOYSA-N	317.397	0.652	0	40	DCAB	
COc1ccccc1N(C)CC(=O)N[C@H]1CCCCNC1=O	52190445	UISMAVYTWJFXET-LBPRGKRZSA-N	305.378	0.916	0	40	DCAB	
CCN(CC)S(=O)(=O)NC[C@H]1CN(CC(C)C)CCO1	32825846	FKIRWSAFQQKQKX-ZDUSSCGKSA-N	307.460	0.519	0	40	DCAB	
CC[C@H](Oc1ccccc1)C(=O)NC1CCN(CC(N)=O)CC1	32908372	IBCFMLPTIIDXQC-HNNXBMFYSA-N	319.405	0.910	0	40	DCAB	
CCOC(=O)N1CCN(C(=O)CNC(=O)c2ccco2)CC1	21894668	MZJUTWWLMIYLIJ-UHFFFAOYSA-N	309.322	0.310	0	40	DCAB	
O=CNc1nnc(N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)s1	33434161	LQKIONHUTQCAIX-ZJUUUORDSA-N	317.374	0.892	0	40	DCAB	
COc1ccnc(N2CCN(c3cc(C)nc(N)n3)CC2)n1	53576303	IRHKWNVHPARPBE-UHFFFAOYSA-N	301.354	0.492	0	40	DCAB	
Cc1cc(NC(=O)[C@H](C)OC(=O)CN(C)c2ncccn2)no1	23173600	ZEGYKVWZFNLYNV-JTQLQIEISA-N	319.321	0.780	0	40	DCAB	
CCOC(=O)[C@H](NC(C)=O)[C@@H](OC(C)=O)c1cccc(N)c1	3040493	XIGUHIZYNQQUDO-KGLIPLIRSA-N	308.334	0.941	0	40	DCAB	
C[C@@H]1CCCN([C@H](C)CNS(=O)(=O)N2CCOCC2)C1	106072678	XVIYCIQMWXWQAD-CHWSQXEVSA-N	305.444	0.273	0	40	DCAB	
CCCCN(CC(=O)NC(N)=O)S(=O)(=O)c1ccccc1	6859498	QPAGQENWYBCVIV-UHFFFAOYSA-N	313.379	0.672	0	40	DCAB	
O=c1[nH]nc2ccc(N3CCN([C@H]4C[C@H]5CC[C@H]4C5)CC3)nn12	108103931	OVOSEIVIJZWNKU-AVGNSLFASA-N	314.393	0.728	0	40	DCAB	
CN(CCN1C(=O)NC(C)(C)C1=O)CC(=O)NCc1ccco1	26904150	ALFVLFZJWYLANI-UHFFFAOYSA-N	322.365	0.158	0	40	DCAB	
Cc1nn(C)c(C)c1CCC(=O)NC[C@@H]1CCS(=O)(=O)C1	44722547	NWNQVRUVZHVXSV-LBPRGKRZSA-N	313.423	0.520	0	40	DCAB	
CCN1C(=O)C[C@@H](N(C)CC(=O)Nc2cccc(OC)c2)C1=O	10168258	FWZONMFGJXQBPP-CYBMUJFWSA-N	319.361	0.713	0	40	DCAB	
CC[C@@H]1CN(C(=O)CCc2cnn(C)c2)C[C@H]1N1CCOCC1	84735833	ZKVVYIBXJFJQCP-HZPDHXFCSA-N	320.437	0.922	0	40	DCAB	
C[C@H](Cn1ccnc1)NC(=O)NC[C@@H](O)CN1CCCCC1	65452691	MUPUTXDNOYWARH-ZIAGYGMSSA-N	309.414	0.418	0	40	DCAB	
Cc1noc(C2CCN([C@H](C)C(=O)N3CCOCC3)CC2)n1	65541583	HHSLRBLDISOZMH-LLVKDONJSA-N	308.382	0.805	0	40	DCAB	
COc1ccccc1C(=O)NC(=O)COC(=O)c1cnccn1	6486299	SSVOPZMDJUPODE-UHFFFAOYSA-N	315.285	0.599	0	40	DCAB	
CC(C)NC(=O)NCc1ccc(C(=O)O[C@H](C)C(N)=O)cc1	5562291	ZZDLSSUBLNWLHP-SNVBAGLBSA-N	307.350	0.925	0	40	DCAB	
Cc1cn2nc(N3CCO[C@H](Cn4cncn4)C3)sc2n1	69949297	XNVYFYBQWMGRHR-JTQLQIEISA-N	305.367	0.596	0	40	DCAB	
OCCNc1nc(NCCO)c2cnn(-c3ccccc3)c2n1	9623102	TTZSTTLVYUVLNC-UHFFFAOYSA-N	314.349	0.624	0	40	DCAB	
C[C@H](OCC(F)(F)F)C(=O)NC1CCN(CC(N)=O)CC1	43008277	IRCLGHODMDCGMV-QMMMGPOBSA-N	311.304	0.020	0	40	DCAB	
CS(=O)(=O)c1c[nH]nc1[C@@H]1CCCN(c2ccncn2)C1	72380899	WQAVJDGYJHQJMA-SNVBAGLBSA-N	307.379	0.987	0	40	DCAB	
CCN1CCO[C@H](C(=O)NCCc2nc3ccccc3n2C)C1	74367718	TZLOESWJFVUEKF-HNNXBMFYSA-N	316.405	0.953	0	40	DCAB	
COc1c(C(=O)N[C@H]2CCCN(c3ncccn3)C2)cnn1C	1058181919	MCGPAWQDHMNKFI-NSHDSACASA-N	316.365	0.618	0	40	DCAB	
CCN1CCC[C@@](O)(CN2CCN(c3ncccn3)CC2)C1	46087452	VGSUZRONTSJHCR-INIZCTEOSA-N	305.426	0.445	0	40	DCAB	
O=C(N[C@H]1C[C@@H](O)[C@@H](CO)C1)[C@@H]1CC(=O)N(c2ccccc2)C1	85469141	OOKPCJYMMATMRP-RGCMKSIDSA-N	318.373	0.288	0	40	DCAB	
CC(C)n1cc(N2C[C@H](C(=O)N3CCN(C)CC3)CC2=O)cn1	96101481	ATPHGRLMQZQRFE-CYBMUJFWSA-N	319.409	0.591	0	40	DCAB	
Cn1cncc1CN1C[C@@H]2OCCN(c3cnccn3)[C@@H]2C1	96081784	KOLLFYROXYHVGH-KGLIPLIRSA-N	300.366	0.300	0	40	DCAB	
Cn1nnnc1COc1ccc(C(=O)NC[C@H]2CCCO2)cc1	96101304	PEFAQGLBINFROW-CYBMUJFWSA-N	317.349	0.698	0	40	DCAB	
CO[C@H](C)CCNC(=O)N[C@H]1CCN(CC(F)(F)F)C1=O	95395476	BXHLDQPGYXWRPA-BDAKNGLRSA-N	311.304	0.874	0	40	DCAB	
CN1CC(=O)N(c2cccc(F)c2)C[C@]12CCN(CC(=O)O)C2	96077288	GMFJMTJWPKVWLE-MRXNPFEDSA-N	321.352	0.633	0	40	DCAB	
COCCO[C@@H]1C[C@H]2CN(C(=O)c3ccc(C)nc3)CCN2C1	96183198	MODYMCHXBDPQMZ-JKSUJKDBSA-N	319.405	0.952	0	40	DCAB	
CN(C)C(=O)c1cccc([C@@H]2CN(CC(N)=O)CCN2C)c1	247996687	MSWRMJGBMALJLI-AWEZNQCLSA-N	304.394	0.162	0	40	DCAB	
O=C(O)CC[C@@H]1CCCCN1C(=O)[C@H]1CCS(=O)(=O)C1	50922032	RVBVHJFUHDPWOX-QWRGUYRKSA-N	303.380	0.667	0	40	DCAB	
Cc1cc(CS(=O)(=O)N[C@H]2Cc3ccccc3NC2=O)no1	528540045	BUJZCHSNZYNITL-ZDUSSCGKSA-N	321.358	0.966	0	40	DCAB	
NCCCCC(=O)N1C[C@@H](O)[C@@H](Cc2cn3ccnc3cn2)C1	257304697	SMTKDKLMABMDRV-GXTWGEPZSA-N	317.393	0.220	0	40	DCAB	
O=c1cc(CCc2ccccc2)oc2c1[C@H](O)[C@H](O)[C@H](O)[C@@H]2O	257400905	CWMIROLCTHMEEO-VGWMRTNUSA-N	318.325	0.227	0	40	DCAB	
CS(=O)(=O)c1cn[nH]c1[C@@H]1CCCCN1S(C)(=O)=O	257244233	IKLPREVBWUWCLJ-QMMMGPOBSA-N	307.397	0.300	0	40	DCAB	
CN1CCC(N2C[C@@H](O)[C@H](Oc3cccc(C(=O)O)c3)C2)CC1	257337433	YSSSMVJCGHLEHK-HZPDHXFCSA-N	320.389	0.903	0	40	DCAB	
COc1ccc2c(c1)cc(C(=O)N1CCNC[C@@H]1C(N)=O)n2C	257278875	OEBDCTBQKIPGBN-CQSZACIVSA-N	316.361	0.086	0	40	DCAB	
CS(=O)(=O)NCc1ncc(-c2ccccc2C(=O)O)cn1	257308909	TYSCIDPCWPTMBF-UHFFFAOYSA-N	307.331	0.891	0	40	DCAB	
Cn1c(CCNC(=O)[C@H]2C[C@H](O)CN2)nc2c(F)cccc21	262521352	NVMRFXQDPOYGJR-GXSJLCMTSA-N	306.341	0.094	0	40	DCAB	
CCc1nnc(NC(=S)N[C@@H]2C=CS(=O)(=O)C2)s1	575420817	DYKWYWPUNNNERU-ZCFIWIBFSA-N	304.422	0.698	0	40	DCAB	
CN(C)C[C@]1(O)CN(C(=O)Cc2ccc(Cl)cc2)C[C@H]1O	585292205	YJZKUWQTUOSXJK-HIFRSBDPSA-N	312.797	0.378	0	40	DCAB	
COCCNC(=O)c1cn2c(n1)[C@H](C)N(C(=O)C1CCC1)CC2	585096671	ZORWZFCFTWIEOO-NSHDSACASA-N	320.393	0.963	0	40	DCAB	
CNC(=O)CC[C@]1(O)CCCN(C(=O)Cc2ccc(C)cn2)C1	585277559	NADXAPNBFNEXLH-QGZVFWFLSA-N	319.405	0.812	0	40	DCAB	
CC(C)N1C[C@@H](C)[C@@H](NS(=O)(=O)N2CCO[C@H](C)C2)C1	76058692	MHGQOIFSDNGCKT-UPJWGTAASA-N	305.444	0.270	0	40	DCAB	
O=C1NCCN1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1	238927615	UTZWVFHKXHZRNT-UHFFFAOYSA-N	312.333	0.947	0	40	DCAB	
Cc1noc(C)c1CCC(=O)N1CC[C@@H]2OCC(=O)N[C@H]2C1	2037795997	WUYNKORXBNOGHU-STQMWFEESA-N	307.350	0.340	0	40	DCAB	
CN1CCC(CNC(=O)C(=O)NCc2ccc(F)cc2)CC1	22998999	ZUWOFUFHLJIOLK-UHFFFAOYSA-N	307.369	0.900	0	40	DCAB	
C/C(NCCCO)=C1/C(=O)NC(=O)N(C2CCCCC2)C1=O	20292310	OQQRZOOVDNWHGK-ZRDIBKRKSA-N	309.366	0.644	0	40	DCAB	
C[C@@H]1CN(C(=O)COc2cccc(S(C)(=O)=O)c2)CCO1	40538778	KOLSFEJBNYXEOE-LLVKDONJSA-N	313.375	0.716	0	40	DCAB	
C[C@H](NC(=O)Cn1ccc(=O)n(C)c1=O)c1ccccc1F	40513903	ARLBMSATUKCDLR-JTQLQIEISA-N	305.309	0.564	0	40	DCAB	
COc1ccc(CN(C)C(=O)Cn2ccc(=O)n(C)c2=O)cc1	32674153	PFFBJTUGIULFAU-UHFFFAOYSA-N	317.345	0.214	0	40	DCAB	
CCOC(=O)c1cn(C)c2c1C(=O)[C@H](C(=O)OCC)CC(=O)N2	1585115	YQDRPRSGGABYTI-MRVPVSSYSA-N	322.317	0.906	0	40	DCAB	
O=C(O[C@H]1CCOC1=O)c1cccnc1S[C@@H]1CCOC1=O	6012550	CUZYBWCXMIFJOX-VHSXEESVSA-N	323.326	0.962	0	40	DCAB	
C[C@]1(C2CC2)NC(=O)N(Cc2cc(=O)n3ccsc3n2)C1=O	8389887	ODGJBOWVYIKMCX-CQSZACIVSA-N	318.358	0.977	0	40	DCAB	
CCCCCCn1c(NCCO)nc2c1c(=O)n(C)c(=O)n2C	9156976	DPKRAUKEMYBVIW-UHFFFAOYSA-N	323.397	0.418	0	40	DCAB	
COc1cc(C(=O)N2CCNC(=O)C2)ccc1OC(F)F	13000728	OBCYVYTZVIQXOT-UHFFFAOYSA-N	300.261	0.869	0	40	DCAB	
COc1cc(OC)c(C(=O)NCCN2CCOCC2)cc1OC	13744218	MUCVYMQQZANZRO-UHFFFAOYSA-N	324.377	0.774	0	40	DCAB	
CN1[C@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@@H]1O[C@@H]12	19796020	STECJAGHUSJQJN-YOPVGWMHSA-N	303.358	0.918	0	40	DCAB	
CONC(=O)CN1C(=O)COc2cc(Br)ccc21	32635575	BIKDPINPOYYQEN-UHFFFAOYSA-N	315.123	0.852	0	40	DCAB	
C[C@H](C(=O)N1CCN(Cc2ccccn2)CC1)S(C)(=O)=O	40540256	XCPLZKWVBBYKEJ-GFCCVEGCSA-N	311.407	0.159	0	40	DCAB	
Cc1ncsc1C(=O)N1CCC[C@H](CNS(C)(=O)=O)C1	41164605	WPBDZTMUEVCYTQ-SNVBAGLBSA-N	317.436	0.853	0	40	DCAB	
O=S(=O)(NCc1ccc2c(c1)OCCO2)N1CCOCC1	44896174	HGZBYWBDDRUZNQ-UHFFFAOYSA-N	314.363	0.124	0	40	DCAB	
O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCSCC1	49214733	LERAKOBKRGIGCX-UHFFFAOYSA-N	311.407	0.817	0	40	DCAB	
NC(=O)C1CCN(CC(=O)NCCOc2cccc(F)c2)CC1	51185887	FQXOQDKPTDUXRA-UHFFFAOYSA-N	323.368	0.518	0	40	DCAB	
C[C@H](C(=O)NCC(=O)N1CCCc2ccccc21)S(C)(=O)=O	57271327	PRGWVVWLCRKETG-LLVKDONJSA-N	324.402	0.515	0	40	DCAB	
O=C(NC1CCN(C(=O)c2ccc(O)nn2)CC1)c1ccoc1	58264177	IKZDKEVACLSDSZ-UHFFFAOYSA-N	316.317	0.810	0	40	DCAB	
C[C@@H]1CCCN(C(=O)Cn2c(-c3ncccn3)noc2=O)C1	58290068	UJBJOPJQUPKBMK-SNVBAGLBSA-N	303.322	0.552	0	40	DCAB	
CNS(=O)(=O)c1cccc(S(=O)(=O)NCC2CC2)c1	64595273	WSBDPMPCTKBVMK-UHFFFAOYSA-N	304.393	0.283	0	40	DCAB	
NC(=O)[C@@H](CNC(=O)c1cnsn1)Cc1ccc(F)cc1	65463684	WFUDBTYFRKPQGE-SECBINFHSA-N	308.338	0.751	0	40	DCAB	
COC(=O)CNC(=O)[C@H]1CC(=O)N(Cc2ccc(OC)cc2)C1	69513496	WDVYDDCXQSZHED-LBPRGKRZSA-N	320.345	0.333	0	40	DCAB	
CCN(C)C(=O)[C@@H]1CSCN1C(=O)CCc1cnn(C)c1	69593435	IUDYKTYNSOUFCD-LBPRGKRZSA-N	310.423	0.733	0	40	DCAB	
COc1ccc(CC(=O)N2CCN(CCC(=O)O)CC2)cc1	71851812	KCDNUUIQBBPXAN-UHFFFAOYSA-N	306.362	0.857	0	40	DCAB	
CCc1nc([C@@H]2CCCN2CCNS(=O)(=O)CC)no1	72274839	GKUWTULKVUHZOS-JTQLQIEISA-N	302.400	0.708	0	40	DCAB	
CN(Cc1nnc(C2CC2)o1)[C@H]1CCN(CCn2cncn2)C1	83867881	LRSWAKKTTCPJPD-ZDUSSCGKSA-N	317.397	0.745	0	40	DCAB	
CCn1cc(S(=O)(=O)N[C@@H]2CCCCC23OCCO3)cn1	89309904	VCMDAXKKLUMVHY-GFCCVEGCSA-N	315.395	0.867	0	40	DCAB	
C[C@H](NC(=O)[C@@H]1CNC(=O)N1)c1nc(-c2ccc(F)cc2)no1	89913664	UAMFINACYAIVGI-XVKPBYJWSA-N	319.296	0.734	0	40	DCAB	
CNS(=O)(=O)c1ccc(CCC(=O)NC[C@H](C)CO)cc1	95418236	YTXIKYATGPBTGO-NSHDSACASA-N	314.407	0.272	0	40	DCAB	
CCOC(=O)c1cc(S(=O)(=O)NC2(CO)CC2)ccc1F	95461900	TWWUKNHRPGONRB-UHFFFAOYSA-N	317.338	0.806	0	40	DCAB	
CCOC(=O)[C@@](C)(O)CN1CCN(Cc2ccccn2)CC1	95943811	LBELDGAPZDGCNY-INIZCTEOSA-N	307.394	0.513	0	40	DCAB	
COCCNC(=O)[C@]12COC[C@H]1CN(Cc1ccsc1)C2	96110027	YBXMYWRQGFOQKJ-UKRRQHHQSA-N	310.419	0.959	0	40	DCAB	
COCCNC(=O)[C@@H]1OCC(=O)N(C)[C@@H]1c1ccc(F)cc1	96181737	MDHLHQZMYOXDJB-ZIAGYGMSSA-N	310.325	0.487	0	40	DCAB	
O=C(NC[C@H]1C[C@@H]2CN(c3ncccn3)C[C@@H]2O1)C1CCC1	96251658	ZMYAGVONSKNEGX-MCIONIFRSA-N	302.378	0.987	0	40	DCAB	
Cc1ccc(CN[C@@H]2CO[C@H](CNC(=O)C3CC3)[C@H]2O)cc1	96296090	VOJZHNZBYISHSB-OAGGEKHMSA-N	304.390	0.739	0	40	DCAB	biogenic,in-vitro
Cc1cccn2cc(CCNS(=O)(=O)c3cnn(C)c3)nc12	96446658	MVHDFKCKWSBLDA-UHFFFAOYSA-N	319.390	0.897	0	40	DCAB	
CN(C)c1ncnc2c1CN(CCCN1CCCC1=O)CC2	97201917	FKORKNSANGOUEB-UHFFFAOYSA-N	303.410	0.913	0	40	DCAB	
CCn1cc(C2CCN(CC(=O)N3CCOCC3)CC2)cn1	97203402	GUDXMZYCJUOPGG-UHFFFAOYSA-N	306.410	0.941	0	40	DCAB	
CS(=O)(=O)NC1CC2(CCN(C(=O)c3cnccn3)CC2)C1	108534179	JXTDIFAMJPWJOO-UHFFFAOYSA-N	324.406	0.411	0	40	DCAB	
O=C1CCC(=O)N1CCN1CCN([C@@H]2C[C@@H]3CC[C@@H]2C3)CC1	195534229	VFUIFMLWKCLJDR-RBSFLKMASA-N	305.422	0.942	0	40	DCAB	
CCOC(=O)CCCCCN(C=O)[C@@H]1CCS(=O)(=O)C1	217391468	QHBLGXKGLZGVBG-GFCCVEGCSA-N	305.396	0.755	0	40	DCAB	
COCCN1CC[C@]2(CN(C(=O)c3cc(C)on3)C[C@H]2C)C1=O	253478793	NDGDNROYJPXTDF-BDJLRTHQSA-N	321.377	0.940	0	40	DCAB	
Cn1nccc1-c1cc(C[C@@H]2CCN(S(C)(=O)=O)C2)ncn1	257241569	HYOSYWUMHUODTK-NSHDSACASA-N	321.406	0.701	0	40	DCAB	
CN1C(=O)CCC[C@H]2CN(C(=O)c3ccc(=O)[nH]n3)CC[C@H]21	257305102	SOLJKNYKCVOELE-CMPLNLGQSA-N	304.350	0.243	0	40	DCAB	
CS(=O)(=O)N1CCC(c2nnc([C@H]3CCCNC3)o2)CC1	257305752	SRJIBEHNAWODJL-NSHDSACASA-N	314.411	0.676	0	40	DCAB	
CC(=O)NCC(=O)N1CC[C@](C)(O)[C@@H](Oc2cccc(F)c2)C1	257320909	VZFIJNRUKRLYOS-HOCLYGCPSA-N	324.352	0.693	0	40	DCAB	
CCOC(=O)[C@H]1CO[C@]2(CCN(C(=O)OC(C)(C)C)C2)CN1	261250568	ZPXDUDVPHRRGSW-IAQYHMDHSA-N	314.382	0.918	0	40	DCAB	
CCCNC(=O)c1cc(S(=O)(=O)NCCCO)ccc1C	408602632	IOCNAQSSVVWHPX-UHFFFAOYSA-N	314.407	0.796	0	40	DCAB	
Cn1cc(-c2c[nH]cc2C(=O)NC[C@@H](O)[C@H]2CCCO2)cn1	529764954	HTZNVFKZNFQNKN-ZIAGYGMSSA-N	304.350	0.685	0	40	DCAB	
Cn1cnc(C(=O)N2C[C@@H]3COC[C@]3(COCC3CC3)C2)n1	585109110	VYFCTYIYEAQHEF-IUODEOHRSA-N	306.366	0.330	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCCCn2cccnc2=O)cc1	585142519	XTHMCUCNQGGGQL-UHFFFAOYSA-N	307.375	0.920	0	40	DCAB	
O[C@H]1CCN(C2COC2)C[C@]1(O)COc1cc(F)cc(F)c1	585283692	TVPJIKRAQJEMLU-GJZGRUSLSA-N	315.316	0.540	0	40	DCAB	
CC(C)NC[C@]1(O)CN(C(=O)CCc2ccccc2)CC[C@H]1O	585285571	KNVJNCCPYZCCSB-AEFFLSMTSA-N	320.433	0.942	0	40	DCAB	
Cc1ccc(C(=O)N2CC[C@@H]3OCC(=O)N(C)C[C@H]3C2)nc1	2037984616	HGMUKXMEGOARSE-JSGCOSHPSA-N	303.362	0.709	0	40	DCAB	
O=C1CC(C(=O)N2CC[C@H]3C[C@@]32C(=O)N2CCCC2)=CC=N1	2056225224	ITXGIXMLYTXGSX-LRDDRELGSA-N	301.346	0.527	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)N[C@H](C)COC)ccc1OC	8476106	RFXGCXJHWCAODB-SECBINFHSA-N	316.379	0.368	0	40	DCAB	
CC(=O)N1CCc2cc(S(=O)(=O)NC[C@H]3CCOC3)ccc21	48261938	PSMVKHDIFUWSEW-GFCCVEGCSA-N	324.402	0.910	0	40	DCAB	
CCn1nc(C)c(CNC(=O)C(=O)Nc2c[nH]ccc2=O)c1C	44921728	JNKSQANXBQBKHC-UHFFFAOYSA-N	317.349	0.463	0	40	DCAB	
CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccn(C)c(=O)c1	28481947	ZVVSBCYZOUYDTD-UHFFFAOYSA-N	324.340	0.894	0	40	DCAB	
C[C@H](c1ccc(-n2cncn2)cc1)N(C)CCC(=O)NC(N)=O	29069926	VUGLXTSWYRLWIR-LLVKDONJSA-N	316.365	0.845	0	40	DCAB	
CCCCNC(=O)CN1CCN(Cc2nnc(CC)o2)CC1	29698910	GCMXAKJGBWWLND-UHFFFAOYSA-N	309.414	0.666	0	40	DCAB	
CCc1cccc(N2C[C@@H](C(=O)N(C)CC(N)=O)CC2=O)c1	46980108	OFXGLSYAFBAFKR-LBPRGKRZSA-N	303.362	0.546	0	40	DCAB	
Cc1[nH]cc(C(=O)NC[C@H](O)C2CC2)c(=O)c1Br	96004816	HUKBSXQNKURBJF-VIFPVBQESA-N	315.167	0.947	0	40	DCAB	
C[C@H]1CN(C=O)C[C@@H](C)N1CCN1[C@@H](C)CN(C=O)C[C@H]1C	22581624	FVBASKGPRGZFKZ-GEEKYZPCSA-N	310.442	0.088	0	40	DCAB	
CN(C[C@H]1CCCCO1)Cn1nnn(-c2cccs2)c1=O	71821672	DRGBNEKOZBSVKH-LLVKDONJSA-N	309.395	0.949	0	40	DCAB	
NC(=O)[C@H](CNC(=O)c1ccc(=O)[nH]c1)Cc1ccc(F)cc1	71841568	YSVNCKKEQOPFAV-LBPRGKRZSA-N	317.320	0.588	0	40	DCAB	
CCCCN(C)S(=O)(=O)NC[C@@H]1CCCN1CCOC	69417185	XZRAIEIXYSVRFK-ZDUSSCGKSA-N	307.460	0.664	0	40	DCAB	
CCN1CCC[C@H]1CNC(=O)CCNC(=O)c1cnccn1	95477066	YWOUZXJYGSERJM-LBPRGKRZSA-N	305.382	0.197	0	40	DCAB	
CCN(C(=O)c1cc(Cl)c2c(c1)OCO2)[C@H]1CC(=O)NC1=O	95957877	QJCJYYLRLDGZGW-VIFPVBQESA-N	324.720	0.946	0	40	DCAB	
Cn1c(=O)cc(C(=O)N2CCC(C(N)=O)CC2)c2ccccc21	74715067	XATFMNIFGSTIBI-UHFFFAOYSA-N	313.357	0.876	0	40	DCAB	
CCN1CCN([C@@H](C)CNC(=O)NCc2nncn2CC)CC1	89310133	HIEIWIAXTTYJPM-ZDUSSCGKSA-N	323.445	0.123	0	40	DCAB	
Cc1nnc(SCc2nc(-c3ccoc3)no2)n(N)c1=O	89499464	YIVFUWFTHUEWLE-UHFFFAOYSA-N	306.307	0.596	0	40	DCAB	
Cc1nn2c(SCC(=O)Nc3ccncc3)nnc2nc1O	75094311	USWIQCCTESYGSR-UHFFFAOYSA-N	317.334	0.659	0	40	DCAB	
CCOC(=O)NCCNC(=O)N1CCN(c2ccccn2)CC1	78602590	GRLKRJHUADULLI-UHFFFAOYSA-N	321.381	0.659	0	40	DCAB	
COCCCNC(=O)[C@@H]1OCC(=O)N(C)[C@H]1c1ccccc1F	72241629	ZPEDXUCKEZKQPU-LSDHHAIUSA-N	324.352	0.877	0	40	DCAB	
O=C(CNC(=O)c1cnccn1)NCCn1ccc2ccccc21	79480026	OTVJQQKMWIBKRY-UHFFFAOYSA-N	323.356	0.978	0	40	DCAB	
COCCC(=O)NC1(CNC(=O)Cc2[nH]cnc2C)CCC1	1063864448	YXOAABVEYSXNCC-UHFFFAOYSA-N	308.382	0.452	0	40	DCAB	
CN(C(=O)[C@H]1Cc2ccccc2C(=O)O1)[C@@H]1CCS(=O)(=O)C1	44891687	JOWCZJYKRAEFGS-DGCLKSJQSA-N	323.370	0.414	0	40	DCAB	
NCCCCCCNC(=S)NC[C@H]1CCS(=O)(=O)C1	40167868	OQIOJJUDYGSEPQ-LLVKDONJSA-N	307.485	0.404	0	40	DCAB	
CC(C)CNC(=O)N1C[C@H]2O[C@H](C[C@H]2C(=O)NCC2CC2)C1	96253065	HIBZKQOSARSUCF-MGPQQGTHSA-N	309.410	0.968	0	40	DCAB	
O=C(c1n[nH]c2c1CN(Cc1ccncc1)C2)N1CCOCC1	96187524	NYQZQIPZNUWKHW-UHFFFAOYSA-N	313.361	0.793	0	40	DCAB	
O=C(O)CN1CCC[C@@]2(C[C@H](Nc3ncc(F)cn3)CO2)C1	96223722	OWZLOSMBRUCEMQ-SMDDNHRTSA-N	310.329	0.736	0	40	DCAB	
CN(C)C(=O)[C@@H]1COC2(CCN(Cc3cnn(C)c3)CC2)C1	96224872	XWGXAXIAANBBBN-AWEZNQCLSA-N	306.410	0.879	0	40	DCAB	
CCc1nn(C)c(CC)c1S(=O)(=O)N[C@H]1CCCNC1	97234908	KRQYMDSOGATJHW-JTQLQIEISA-N	300.428	0.575	0	40	DCAB	
Cc1cnc(C(=O)N2CCC[C@@]3(COCCN(C)C3)C2)cn1	96076819	MYAOGIKKBVUTHE-INIZCTEOSA-N	304.394	0.969	0	40	DCAB	
COCCNC(=O)[C@H]1CC[C@@H]2[C@@H](CCN2c2ccc(C)nn2)O1	96041068	XWPKSHJXXRZIPU-MGPQQGTHSA-N	320.393	0.674	0	40	DCAB	
CCn1cc(S(=O)(=O)N[C@H]2Cc3ccccc3NC2=O)cn1	528542783	QZQABVROBXMBIV-ZDUSSCGKSA-N	320.374	0.745	0	40	DCAB	
Cn1nc(C(=O)N[C@H](Cn2nccn2)c2ccccc2)ccc1=O	253400522	LHTSZGMIIUYAGR-CQSZACIVSA-N	324.344	0.543	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(=O)Cn2nc(C)cc2C)CCN1C(C)C	257314244	UWABFKMBNUAOJR-AWEZNQCLSA-N	321.425	0.167	0	40	DCAB	
CN(C)c1cc(C[C@H]2CNCCN(C3CCOCC3)C2)ncn1	257237685	HHPYKIRQVYDMIV-AWEZNQCLSA-N	319.453	0.786	0	40	DCAB	
CO[C@@H]1CCC[C@@H](N(C)C(=O)CN2CCCCCC2=O)[C@H]1O	257225048	FEOWFZOPVCRKHW-XJKCOSOUSA-N	312.410	0.776	0	40	DCAB	
Cc1cnn(CC(=O)N2CCO[C@H](c3ccnc(C)n3)C2)c1	257244551	ILVUUIXZYUJQGB-AWEZNQCLSA-N	301.350	0.890	0	40	DCAB	
Cc1noc(C)c1C(=O)NC[C@@]1(O)CCN(c2ncccn2)C1	257323686	WLLNXJHDZMIQAD-HNNXBMFYSA-N	317.349	0.453	0	40	DCAB	
COCCN1CCc2oc(C(=O)N3CC[C@@H](OC)C3)nc2C1	585111682	FJQUUZRKWMRQAF-LLVKDONJSA-N	309.366	0.540	0	40	DCAB	
CNC(=O)CC[C@]1(OC)CCCN(C(=O)/C=C/c2cnc[nH]2)C1	585288636	GBSJXJBGIMBEII-DWTRPJMMSA-N	320.393	0.957	0	40	DCAB	
CS(=O)(=O)N1CCN(Cc2ccc(B(F)F)cc2)CC1	232321864	CEIGZXFOWATADL-UHFFFAOYSA-N	302.155	0.398	0	40	DCAB	
O=C(NCCn1nnn(-c2ccccc2)c1=O)c1ccccn1	12145979	DJSPZUKTAXRYSD-UHFFFAOYSA-N	310.317	0.254	0	40	DCAB	
CNC(=O)CN(C)S(=O)(=O)c1cc(Cl)ccc1OC	16189273	DBWVZOUKYDEOOL-UHFFFAOYSA-N	306.771	0.715	0	40	DCAB	
O=C([C@H]1COc2ccccc2O1)N1C[C@H]2C[C@H]1CS2(=O)=O	575607523	NOBYISQZHXAVBF-OPQQBVKSSA-N	309.343	0.224	0	40	DCAB	
CCc1ncnc(O[C@@H]2CCN(C(=O)Cn3cncn3)C2)c1F	390827873	LJJDBUUJXVKIGN-SNVBAGLBSA-N	320.328	0.450	0	40	DCAB	
CS(=O)(=O)N1CCC2(CCCN2C(=O)[C@H]2CCOC2)CC1	1565556811	XOZFHVZLABELCV-LBPRGKRZSA-N	316.423	0.440	0	40	DCAB	
COCCN1C[C@@H]2CN(C(=O)CCc3ccc[nH]3)C[C@@H]2C1=O	1565554074	JFLMCSUZBDRCKL-OCCSQVGLSA-N	305.378	0.511	0	40	DCAB	
C[C@@H](Oc1ccccc1)C(=O)N1CC(N2C(=O)[C@H]3C[C@H]3C2=O)C1	585387459	RQKRIMYJUXCZKU-HONMWMINSA-N	314.341	0.670	0	40	DCAB	
Cn1nc2c(cc1=O)C[C@H](NC(=O)c1n[nH]c3ccccc13)CC2	225788585	FXSBJEOYDWWKKM-LLVKDONJSA-N	323.356	0.944	0	40	DCAB	
O=C(O)c1ccc(N2C(=O)C[C@H](N3CCC(O)CC3)C2=O)cc1	215705090	MJORMDDQZWDCTM-ZDUSSCGKSA-N	318.329	0.473	0	40	DCAB	
CCc1c(C(=O)N2CCOCC2)cnn1-c1ccc(O)nn1	32034848	RPNJNSKZBSLQLS-UHFFFAOYSA-N	303.322	0.403	0	40	DCAB	
O=C(CCn1nnc2ccccc2c1=O)Nc1nncs1	21215259	HGOFNCMIULPFFU-UHFFFAOYSA-N	302.319	0.672	0	40	DCAB	
CC(C)c1n[nH]c([C@@H]2CN(C(=O)CCn3ccnn3)CCO2)n1	78889553	GWOYZQJXGJOGSY-NSHDSACASA-N	319.369	0.510	0	40	DCAB	
Cc1ccc(C)c(CC(=O)NC[C@H](O)CN2CCCC2=O)c1	78995031	OGDWSRHAOWDQJD-HNNXBMFYSA-N	304.390	0.945	0	40	DCAB	
CC[C@]1(C(=O)OC)N[C@@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@H]21	4883811	YZMXQGOFSZBNHR-VEABSNGSSA-N	306.318	0.477	0	40	DCAB	
NC(=O)CN1CCC(Nc2nccc(C(F)(F)F)n2)CC1	48249521	RHKBMNPKRALCKU-UHFFFAOYSA-N	303.288	0.857	0	40	DCAB	
CN1C[C@@H](C(=O)NCCOc2ccc3c(c2)OCO3)CC1=O	48230476	WJFSFKKCEZRQBR-JTQLQIEISA-N	306.318	0.389	0	40	DCAB	
CCc1ccc(C(=O)Cn2cnc3c2c(=O)[nH]c(=O)n3C)cc1	27525424	JPKZIHFFBRWYAC-UHFFFAOYSA-N	312.329	0.869	0	40	DCAB	
CS(=O)(=O)NCCCNC(=O)c1cc2ccccc2[nH]c1=O	44908209	ATMPVQUVVFFVQF-UHFFFAOYSA-N	323.374	0.197	0	40	DCAB	
CS(=O)(=O)NC1CC2(CCN(C(=O)c3ccncc3)C2)C1	108528896	AOCDKDLLPUHUAI-UHFFFAOYSA-N	309.391	0.626	0	40	DCAB	
O=C(CNC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)NC1CC1	12389442	XCYRZYNTUUDHET-NSHDSACASA-N	301.346	0.434	0	40	DCAB	
CC[C@@H]1CN(C(=O)CCn2cncn2)C[C@@H]1N1CCOCC1	84735847	PHRFGOHVRPEDBY-KGLIPLIRSA-N	307.398	0.237	0	40	DCAB	
CCc1n[nH]c([C@H]2CN(C(=O)c3ccn(C)c(=O)c3)CCO2)n1	83830023	QSQZIAPRQRKFBQ-LLVKDONJSA-N	317.349	0.280	0	40	DCAB	
COc1ccc(C(=O)NCC(=O)NO[C@@H]2CCCCO2)cc1	69662027	MHYZADLTQIUVOY-CQSZACIVSA-N	308.334	0.999	0	40	DCAB	
COc1cc(C)nc(N2CCN(C(=O)c3cnn(C)c3)CC2)n1	69630493	JRVTYOPRRSDFMY-UHFFFAOYSA-N	316.365	0.490	0	40	DCAB	
CC(C)(O)CNC(=O)[C@@H]1CC(=O)N(CCc2ccccc2)C1	72304482	VEISWSKRRMVCCY-CQSZACIVSA-N	304.390	0.965	0	40	DCAB	
Cc1ccc(F)c(-n2nnnc2CNC[C@H]2CN(C)CCO2)c1	75133289	NNHCLFWVSNDTQW-LBPRGKRZSA-N	320.372	0.530	0	40	DCAB	
CCN(C(=O)Cn1cc(Br)c(=O)[nH]c1=O)C1CC1	89960910	BPLDQNMIPLOWGU-UHFFFAOYSA-N	316.155	0.310	0	40	DCAB	
CS(=O)(=O)N1CCC(C(=O)NOCc2ccccc2)CC1	25039190	VNXMWTKPEPXIFQ-UHFFFAOYSA-N	312.391	0.906	0	40	DCAB	
CC(=O)c1ccccc1OC[C@@H](O)CN1CCN(CCO)CC1	22467824	IZAACPZHRUBSMN-HNNXBMFYSA-N	322.405	0.239	0	40	DCAB	
Cc1cc(N2CCO[C@](C)(C(=O)N3CCOCC3)C2)ncn1	72379632	AGQCNYWXZQMZQD-HNNXBMFYSA-N	306.366	0.239	0	40	DCAB	
NS(=O)(=O)C[C@H]1CCCN1CCOc1ccccc1F	79311690	HKYXQRYBGBXXTM-LLVKDONJSA-N	302.371	0.957	0	40	DCAB	
O=C(Cn1cccn1)N1CC[C@H](Nc2ccc3nccn3n2)C1	561992342	APASJKZZGWTCIH-LBPRGKRZSA-N	311.349	0.639	0	40	DCAB	
NC(=O)[C@@H]1CCCCN1CC(=O)NCCOc1ccccc1	44871318	UMTHWDIEHMWJMJ-AWEZNQCLSA-N	305.378	0.521	0	40	DCAB	
COc1cccc(-n2c(=O)[nH]c(C(=O)O)c(CN(C)C)c2=O)c1	222671043	HFSYICSVHOMAPI-UHFFFAOYSA-N	319.317	0.294	0	40	DCAB	
CCN(CC)C[C@@H]1OC[C@@H](NC(=O)NCc2ccccc2)[C@H]1O	514288626	JGJWBJRAMPXESD-OWCLPIDISA-N	321.421	0.956	0	40	DCAB	biogenic,in-vitro
CN(Cc1cn2c(n1)CN(S(C)(=O)=O)CC2)Cc1ccco1	96089237	HZTIQZWCMUCHBD-UHFFFAOYSA-N	324.406	0.883	0	40	DCAB	
Cc1cnc(C(=O)N2CC[C@@]3(C[C@H](n4cnnc4)CO3)C2)cn1	96219712	DMZSXIGNQUMDTK-SWLSCSKDSA-N	314.349	0.623	0	40	DCAB	
CN1CC(=O)N(c2cnn(C)c2)C[C@]12CCN(CC1CC1)C2	96230548	XIJGLEXMACFGQY-MRXNPFEDSA-N	303.410	0.553	0	40	DCAB	
COCCC(=O)N1CC[C@@]2(COCc3cnc(N(C)C)nc32)C1	96244045	SHWNGBPOZIJFKI-INIZCTEOSA-N	320.393	0.579	0	40	DCAB	
CCCS(=O)(=O)N1C[C@H]2CCN(CC3CC3)C(=O)[C@H]2C1	249702840	ZFSSCBNLVCUHOC-OLZOCXBDSA-N	300.424	0.917	0	40	DCAB	
CN(C)C[C@@]1(O)CCN(C(=O)CCN2CCc3ccccc32)C1	257314892	UZAIEUYTMIKROR-SFHVURJKSA-N	317.433	0.964	0	40	DCAB	
Cc1cccc(N(C)CCC(=O)N2CCN(C)[C@H](C(N)=O)C2)c1	257313990	UUYCLNJYUCVGCM-HNNXBMFYSA-N	318.421	0.449	0	40	DCAB	
Cc1nc(C)c(C(=O)N2CCN(C)[C@H](C(=O)N(C)C)C2)s1	257289695	PZUYOBDLWAESDM-NSHDSACASA-N	310.423	0.604	0	40	DCAB	
CN1CC[C@@]2(CN(C(=O)c3ncccn3)CC(F)(F)C2)C1=O	585093105	CHVCGTKHJKDKLM-CYBMUJFWSA-N	310.304	0.806	0	40	DCAB	
CC(C)OCCC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1N1CCCC1	69481966	GNBVQNGCAGYZLE-STQMWFEESA-N	318.439	0.179	0	40	DCAB	
Cn1cc(C(=O)NC2CN(c3ncnc4ccsc34)C2)nn1	1776009616	MKQAOQJNTBMZNP-UHFFFAOYSA-N	315.362	0.438	0	40	DCAB	
COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@@H]2CCCC3CCC[C@@H]1N32	17174857	PUSOSPKVIFCHMP-LGNXWEDYSA-N	309.362	0.923	0	40	DCAB	
Nc1nc(N)nc(CSc2ncn(-c3ccccc3)n2)n1	14805447	IXSIKQFSPRBCGF-UHFFFAOYSA-N	300.351	0.909	0	40	DCAB	
CC(C)NC(=O)c1ncn2c1CN(C(=O)c1cc[nH]n1)CCC2	1565553262	QTIFQRDTQTYIMZ-UHFFFAOYSA-N	316.365	0.791	0	40	DCAB	
COc1ncnc2c1CCN(C(=O)Cn1ccccc1=O)CC2	1565544826	RPBFPAXJSMBJRI-UHFFFAOYSA-N	314.345	0.274	0	40	DCAB	
O[C@@H]1CO[C@@H](Nc2ccc(Br)cc2)[C@H](O)[C@@H]1O	49988	XNRPWNFGHKJOMI-GWOFURMSSA-N	304.140	0.300	0	40	DCAB	
COc1ccc(NC(C)=O)cc1NC(=O)c1ccc(=O)[nH]n1	5251647	MYUNPOFBCCSXPQ-UHFFFAOYSA-N	302.290	0.989	0	40	DCAB	
Cc1cnc2c(c1NCc1ccccn1)c(=O)n(C)c(=O)n2C	12226742	IEORWHVGGPNOCW-UHFFFAOYSA-N	311.345	0.948	0	40	DCAB	
O=C(CN1C(=O)CCC1=O)N1CCN(Cc2ccsc2)CC1	49027094	VNBBWEBPQDIKOE-UHFFFAOYSA-N	321.402	0.541	0	40	DCAB	
CCN(CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)c1ccccc1	40458976	NJAOMEAGBAAWGH-UHFFFAOYSA-N	316.361	0.375	0	40	DCAB	
O=C1O[C@H](C(=O)N[C@H]2CCCCNC2=O)Cc2ccccc21	40521502	QAHOUWSBMDCECS-STQMWFEESA-N	302.330	0.553	0	40	DCAB	
CC[C@@H]1CN(C(=O)[C@H](CC(C)C)NS(C)(=O)=O)CCO1	40512933	XBVZUGOCFSLXMD-NEPJUHHUSA-N	306.428	0.588	0	40	DCAB	
C[C@@H]1NC(C(=O)N2CCO[C@H](C)C2)=NN(c2ccccc2)C1=O	32920241	DOQUTMKGDJRIJM-NEPJUHHUSA-N	316.361	0.572	0	40	DCAB	
Cc1ccc(C(=O)NC[C@@H]([C@H]2CCOC2)N2CCOCC2)cn1	42394268	SNHPIGZEFRWENE-HOTGVXAUSA-N	319.405	0.857	0	40	DCAB	
O=C(O)CNS(=O)(=O)c1sccc1Br	42350469	YGQMSUVXGZLAJI-UHFFFAOYSA-N	300.155	0.874	0	40	DCAB	
COc1cc([C@@H]2NC(=O)NC3=C2C(=O)OC3)cc(OC)c1OC	1344513	UZCGXJVYCJBSPO-LBPRGKRZSA-N	320.301	0.877	0	40	DCAB	
C[C@@H](OC(=O)c1cc(S(C)(=O)=O)ccc1Cl)C(N)=O	3384621	JIOGZEOVYLXYPQ-ZCFIWIBFSA-N	305.739	0.774	0	40	DCAB	
NC(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3	3528857	NSZDSDORZPPFRD-UHFFFAOYSA-N	315.329	0.765	0	40	DCAB	
CNC(=O)CSc1nnc(CNC(=O)c2ccc(F)cc2)o1	5107391	BZRVVFJZEXTFTE-UHFFFAOYSA-N	324.337	0.977	0	40	DCAB	
CCNC(=O)NC(=O)[C@H](C)OC(=O)[C@@H]1COc2ccccc2O1	6612496	OKAPATYHJOVFJD-CABZTGNLSA-N	322.317	0.604	0	40	DCAB	
CNC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	16189353	ZNFFHLXXGXACTE-UHFFFAOYSA-N	315.420	0.624	0	40	DCAB	
O=C(NCCCN1CCOCC1)[C@H]1COc2ccccc2O1	20290082	AFKPUDOAONZLNQ-OAHLLOKOSA-N	306.362	0.665	0	40	DCAB	
CCn1cc(NS(=O)(=O)c2c(C)noc2C)c(C(N)=O)n1	28233381	KMJXIYCFYDUGFD-UHFFFAOYSA-N	313.339	0.408	0	40	DCAB	
Cc1cc2c(cc1C)N(C(=O)CN1CCOCC1)CC(=O)N2	31716873	GJGCTRFWAVVOAN-UHFFFAOYSA-N	303.362	0.921	0	40	DCAB	
CCCn1nc(C(=O)N2CCCN(C(C)=O)CC2)ccc1=O	44895508	DMNRAHBVZBSASR-UHFFFAOYSA-N	306.366	0.348	0	40	DCAB	
O=S(=O)(NCc1nccc2ccccc12)N1CCOCC1	44896252	NCJRWVRERYVEHM-UHFFFAOYSA-N	307.375	0.901	0	40	DCAB	
CC(=O)NCCCNC(=O)N(C)C[C@@H]1COc2ccccc2O1	46889856	LKUJWWXJLUTOJC-CYBMUJFWSA-N	321.377	0.994	0	40	DCAB	
Cc1nc(NC(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)sc1C	54190862	IEVXWCPYAYCRJL-AATRIKPKSA-N	320.374	0.809	0	40	DCAB	
CC(C)NC(=O)C(=O)N1CCN(C(=O)C[C@H]2C=CCC2)CC1	54481403	KJBQRXOZINHIJV-ZDUSSCGKSA-N	307.394	0.538	0	40	DCAB	
CCCS(=O)(=O)N1CCN(C(=O)Nc2ccncc2)CC1	56499661	IRLCMTZMBPEAHY-UHFFFAOYSA-N	312.395	0.971	0	40	DCAB	
CCOC(=O)c1cccc(OC[C@H](O)CN(CC)CCO)c1	58007151	DVXQBSSMANCWIB-CQSZACIVSA-N	311.378	0.917	0	40	DCAB	
Cc1c(C(=O)N2CCC(C(N)=O)CC2)sc2nc[nH]c(=O)c12	61718759	SIQTZEBBHKSFAH-UHFFFAOYSA-N	320.374	0.631	0	40	DCAB	
CC(=O)N1CCN(C(=O)CN2CCC[C@@H]2c2cnn(C)c2)CC1	69971404	VSFIWJDRZYCGAX-OAHLLOKOSA-N	319.409	0.248	0	40	DCAB	
CC1(C)[C@H](C(=O)O)[C@H]1C(=O)Nc1cccc(S(N)(=O)=O)c1	71284642	IDVWKUUHLDAKLU-UWVGGRQHSA-N	312.347	0.629	0	40	DCAB	
Cn1c(=O)n(C)c2cc(S(N)(=O)=O)c(Br)cc21	71372424	JRKBXMIMUAONKY-UHFFFAOYSA-N	320.168	0.287	0	40	DCAB	in-vitro
Cn1cc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cn1	71818522	AYTQGUHRBJMQBL-ZDUSSCGKSA-N	320.374	0.021	0	40	DCAB	
CCOc1cc(CNC(=O)CN2CCN(CC)CC2)ccn1	72301502	VPWKVCCFXCMQSP-UHFFFAOYSA-N	306.410	0.734	0	40	DCAB	
NC(=O)[C@@H]1CC(C(=O)Nn2cccc2)=NN1c1ccc(F)cc1	75107543	OZRYWBITLWQNHN-ZDUSSCGKSA-N	315.308	0.818	0	40	DCAB	
COCCn1cc(NC(=O)N[C@@H]2CC(=O)N(C(C)C)C2=O)cn1	75109516	NTLFERXFHWXTBG-LLVKDONJSA-N	323.353	0.187	0	40	DCAB	
O=C(C1=NO[C@@H](c2ccccc2)C1)N1CCN(CCO)CC1	75572760	BDHXCRZRZLVYMZ-OAHLLOKOSA-N	303.362	0.641	0	40	DCAB	
CCCc1n[nH]c([C@@H]2CN(CCCS(C)(=O)=O)CCO2)n1	76049162	GQFHYZBKRJHYAC-NSHDSACASA-N	316.427	0.565	0	40	DCAB	
CN(CCNS(C)(=O)=O)C(=O)[C@@]1(C)CC1(Cl)Cl	79096059	PUDPACIXJYSAHR-MRVPVSSYSA-N	303.211	0.578	0	40	DCAB	
COC(=O)[C@H]1CN(CC(=O)O)CCN1C(=O)OC(C)(C)C	79420067	BEXRKQIFOJAFJF-SECBINFHSA-N	302.327	0.165	0	40	DCAB	
CC[C@@H]1CN(C(=O)[C@@H]2CCN(C)C(=O)C2)C[C@H]1N1CCOCC1	84735733	KCFNHNLSFLDWAK-RBSFLKMASA-N	323.437	0.424	0	40	DCAB	
Cn1c(=O)[nH]c(=O)c2[nH]c(CCc3nc4ccccc4[nH]3)nc21	89741530	WJRDDNCLYMBKDG-UHFFFAOYSA-N	310.317	0.611	0	40	DCAB	
O=C(c1ccn(-c2cccc(F)c2)n1)N1C[C@@H](O)C[C@H]1CO	95451182	YTMYLIMPJBIVMX-STQMWFEESA-N	305.309	0.579	0	40	DCAB	
CN1C[C@@H](C(=O)N[C@H]2CCN(Cc3ccccc3)C2=O)CC1=O	95956344	YFHUAEIPKAVAMS-KBPBESRZSA-N	315.373	0.382	0	40	DCAB	
Cn1cc(CN2C[C@H](N3CCOCC3)[C@@H]3OCCC[C@@H]32)cn1	96056326	ZUWAQHISNMAJCQ-HRCADAONSA-N	306.410	0.484	0	40	DCAB	
COCCN1CCO[C@@H]2CCN(C(=O)c3ccno3)CC[C@H]21	96249284	ZBKBXNHBGJHWNI-CHWSQXEVSA-N	309.366	0.626	0	40	DCAB	
CN(C)c1ncc2c(n1)[C@H]1CN(CC3CC3)C[C@H]1S(=O)(=O)C2	96251911	HHLCBGYGSKXRIS-QWHCGFSZSA-N	322.434	0.649	0	40	DCAB	
CC(=O)OC12C3[C@@H]4[C@@H]1C1[C@@H]2[C@@H]3C4(Br)C12OCCO2	100716962	XZCCOLJFEOMFTM-NWDHLADESA-N	313.147	0.930	0	40	DCAB	
COC(=O)C1=NN(N=O)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12	101000461	XKHMORBPEMNJAJ-WCBMZHEXSA-N	320.236	0.210	0	40	DCAB	
CCN1CCN(C(=O)[C@H](C)N[C@@H](C)[C@H](C)n2cccn2)CC1	106790470	FLKSVLMKQYOMQB-KKUMJFAQSA-N	307.442	0.975	0	40	DCAB	
O=C(NC[C@]1(COc2cccnc2)C[C@H](O)[C@H](O)C1)C1CC1	107430639	DEDKGJDSTHVNQX-MIFYACCESA-N	306.362	0.489	0	40	DCAB	biogenic,in-vitro
CN(C)C(=O)CN1CCCN(CCCN2CCCCC2)CC1	195572030	OHXVFTFJECSKFY-UHFFFAOYSA-N	310.486	0.958	0	40	DCAB	
Cn1cc(C(=O)NC[C@@](O)(c2ccccc2)C(F)(F)F)nn1	206704996	MLWMLDWPJWWRMS-GFCCVEGCSA-N	314.267	0.995	0	40	DCAB	
CC(C)[C@H](C)NC(=O)C1CCN(S(=O)(=O)N(C)C)CC1	225204313	PJVDRUBOKZTLQT-NSHDSACASA-N	305.444	0.666	0	40	DCAB	
O=C(NCCn1nnc2ccc(F)cc2c1=O)[C@@H]1CCCO1	238868189	MGLPOJFITGMDHX-LBPRGKRZSA-N	306.297	0.226	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1(CN)C(=O)O	242648759	RGJJSLSYXBYDMD-LOWVWBTDSA-N	301.339	0.756	0	40	DCAB	
O[C@H]1C[C@@]2(CCC[C@H](NCc3ccccc3)[C@H]2O)COC[C@H]1O	247730613	HBTCITSUTIIKCF-AVEIZBFRSA-N	321.417	0.818	0	40	DCAB	
Cc1nn(C)cc1CN1CC[C@H](c2[nH]ncc2S(C)(=O)=O)C1	257203704	ARGMDXAFFKQRBK-NSHDSACASA-N	323.422	0.845	0	40	DCAB	
CCc1nccn1-c1ccc(C(=O)N[C@@H]2CCCNC2=O)cn1	257206992	BFTSECGOGRRFAY-GFCCVEGCSA-N	313.361	0.838	0	40	DCAB	
CC1(C(=O)NC[C@@H]2CCCC[C@@H]2NS(C)(=O)=O)COC1	332468918	MMNYSEIMVPVKGJ-QWRGUYRKSA-N	304.412	0.247	0	40	DCAB	
CC[C@@]1(C(=O)O)CCCN1S(=O)(=O)c1c(N)noc1C	516930020	ADDMYENPDYDMHM-NSHDSACASA-N	303.340	0.583	0	40	DCAB	
CO[C@]1(CCC(N)=O)CCCN(C(=O)/C=C/c2cnn(C)c2)C1	585290279	QBGXEHVVNKLKNX-APHBUQMISA-N	320.393	0.706	0	40	DCAB	
CO[C@@H]1COC[C@@H](CNCc2ccc(-n3cccn3)cc2)[C@@H]1O	643585358	BWECGFRQSRLWHT-OIISXLGYSA-N	317.389	0.984	0	40	DCAB	
COCCN1C[C@@H]2CN(C(=O)c3csc(C)n3)C[C@@H]2C1=O	1565555337	XNUFSHUDHOXLDO-MNOVXSKESA-N	309.391	0.628	0	40	DCAB	
Cc1nnc2c(N3CCO[C@@H](C(=O)N4CCCC4)C3)nccn12	1889119467	QSGLGGOJLIZQLR-GFCCVEGCSA-N	316.365	0.260	0	40	DCAB	
CCOCCC(=O)N1C[C@@H]2OCCN(c3ncccn3)[C@H]2C1	2056224624	MOGZWSUDVQIRPP-STQMWFEESA-N	306.366	0.319	0	40	DCAB	
Cc1nn(C)cc1/C=C1\NC(=S)N(C[C@@H]2CCCO2)C1=O	2770928	DPWZCPNQNDGIEZ-RMCZBGCRSA-N	306.391	0.965	0	40	DCAB	
CNC(=O)NC(=O)COC(=O)CCCOc1ccc(OC)cc1	3427365	DWAUAJAQTYSUFD-UHFFFAOYSA-N	324.333	0.853	0	40	DCAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)NC(C)C)cc1	6307041	XXUGPKKHQPMIMX-UHFFFAOYSA-N	300.380	0.840	0	40	DCAB	
O=C(Cn1c(=O)oc2ccccc21)NCc1nnc2ccccn12	6607462	HNPCFFYLHQETLW-UHFFFAOYSA-N	323.312	0.954	0	40	DCAB	
CCNS(=O)(=O)c1ccc(C(=O)NCCC(=O)OC)cc1	8395251	DEUPLWXOFNJUJZ-UHFFFAOYSA-N	314.363	0.278	0	40	DCAB	
COc1ccccc1[C@H](C)NC(=O)CC[C@H]1NC(=O)NC1=O	10031296	DCWSSLXYXCCZCW-GXSJLCMTSA-N	305.334	0.861	0	40	DCAB	
CC(=O)N1CCN(Cn2nc(-c3ccc(F)cc3)oc2=O)CC1	14142031	QPSFHQUUGCHKBU-UHFFFAOYSA-N	320.324	0.764	0	40	DCAB	
CC(=O)Nc1ccc(CNC(=O)[C@@H](NC(N)=O)C(C)C)cc1	21133488	GGVXKAIXTKZMFT-ZDUSSCGKSA-N	306.366	0.954	0	40	DCAB	
O=C(CN1C(=O)CCC1=O)OCC(=O)N1CCc2ccccc21	24498177	JEEBYLLTDLOHFR-UHFFFAOYSA-N	316.313	0.268	0	40	DCAB	
Cc1cnc(C(=O)N2CCCC[C@H]2CNS(C)(=O)=O)cn1	24689649	VRTXCFIOSFDIRZ-NSHDSACASA-N	312.395	0.329	0	40	DCAB	
CC(C)COCCC(=O)N1CCC[C@@H](NS(C)(=O)=O)C1	32248514	XCUOUSCKYGLEID-GFCCVEGCSA-N	306.428	0.589	0	40	DCAB	
C[C@H](c1nc(N)nc(N(C)C)n1)N(C)CC(=O)NC(C)(C)C	40477297	BFXJLMZLLCLNDT-SECBINFHSA-N	309.418	0.427	0	40	DCAB	
CC(C)CN1C[C@@H](C(=O)N(C)[C@H]2CCS(=O)(=O)C2)CC1=O	40502015	DZFMLMPJJRFKEJ-RYUDHWBXSA-N	316.423	0.136	0	40	DCAB	
O=C1CN(C(=O)CCCNC(=O)OCc2ccccc2)CCN1	48401160	ITCIUBZHNNOCMY-UHFFFAOYSA-N	319.361	0.651	0	40	DCAB	
Cc1cc(CN2CCN(C(=O)NCc3cnn(C)c3)CC2)on1	54810648	PMPFIYOMGUPVPH-UHFFFAOYSA-N	318.381	0.744	0	40	DCAB	
CCCCN(C)C(=O)Cn1c(=O)n(C)c(=O)c2ccccc21	57525556	XDSXSARVABJSBH-UHFFFAOYSA-N	303.362	0.959	0	40	DCAB	
CS(=O)(=O)CCCNC(=O)[C@@H]1Cc2ccccc2C(=O)O1	58433798	YGBQZJMBWHSCHS-LBPRGKRZSA-N	311.359	0.319	0	40	DCAB	
COC[C@H](C)NC(=O)NCc1ccc(N2CCN(C)CC2)nc1	65434506	DUPSPZKTGVPHRX-ZDUSSCGKSA-N	321.425	0.668	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CSC[C@H]1C(=O)N(C)C1CC1	69517379	FDWSEMZHOFBNFQ-NSHDSACASA-N	321.468	0.569	0	40	DCAB	
Cc1nc(C)n(C[C@H]2CCCCN2CCS(C)(=O)=O)n1	69597858	ASOSZLBHUIKLJV-CYBMUJFWSA-N	300.428	0.794	0	40	DCAB	
COCCN1CCN([C@@H](C)C(=O)NCCc2ccccc2)CC1	69877571	KKRFQMABECPQFE-INIZCTEOSA-N	319.449	0.998	0	40	DCAB	
CCOC(=O)[C@@H](Cc1ccccc1)N(C)S(=O)(=O)N(C)C	69976960	RDMFBGTXUCQQJV-CYBMUJFWSA-N	314.407	0.899	0	40	DCAB	
O=C(CN1CCCC[C@H]1Cn1cncn1)NC1CCOCC1	71876460	IMAONNBBBOQCLK-AWEZNQCLSA-N	307.398	0.428	0	40	DCAB	
CCN(C)[C@@H](C(=O)O[C@@H](C)C(=O)NC(N)=O)c1ccccc1	71921377	SMGGKXCBFQDLNG-CMPLNLGQSA-N	307.350	0.806	0	40	DCAB	
CNS(=O)(=O)c1cccc(C(=O)N2CCOC[C@H]2C2CC2)c1	89975274	ILNUNWXQXADYOH-AWEZNQCLSA-N	324.402	0.846	0	40	DCAB	
NC(=O)c1ccc(S(=O)(=O)N[C@H]2C=C[C@@H](C(=O)O)C2)cc1	92181284	HMXPBWGYRMGTNI-ZJUUUORDSA-N	310.331	0.093	0	40	DCAB	
O=C(NC[C@H]1CCCC[C@H]1OCC(F)(F)F)c1n[nH]c(=O)[nH]1	95400292	RLSFGSOWFRWEDJ-HTQZYQBOSA-N	322.287	0.966	0	40	DCAB	
CCS(=O)(=O)NCC(=O)N[C@H](C)Cc1cccc(F)c1	95442947	NIBTZESKFISPOQ-SNVBAGLBSA-N	302.371	0.812	0	40	DCAB	
CC(C)[C@H](C(=O)Nc1nc[nH]n1)n1nnc2ccccc2c1=O	95479790	PRZXAOYGWZWRHV-LLVKDONJSA-N	313.321	0.745	0	40	DCAB	
CC(C)CCS(=O)(=O)CC(=O)Nc1ccc(=O)n(C)c1	95954075	WVOMIGIGNGQRIA-UHFFFAOYSA-N	300.380	0.785	0	40	DCAB	
O=C([C@@H]1NCCc2ccccc21)N1CCN2C(=O)NC[C@H]2C1	95962710	ILHVLGBEXZTQOW-GXTWGEPZSA-N	300.362	0.109	0	40	DCAB	
COCC(=O)N1CCC[C@@]2(C[C@@H](Nc3ncc(F)cn3)CO2)C1	96048537	DVPUWXHCRZNDQC-IUODEOHRSA-N	324.356	0.824	0	40	DCAB	
COCCNC(=O)[C@]12COC[C@H]1CN(Cc1cccs1)C2	96110026	ILYAEBXGWYEWLV-IUODEOHRSA-N	310.419	0.959	0	40	DCAB	
O=C(N1CCCC1)N1CCn2c(Cn3cncn3)cnc2C1	96201163	KRQARVGURKQAGG-UHFFFAOYSA-N	301.354	0.554	0	40	DCAB	
NS(=O)(=O)c1ccc(Cn2cc(C(=O)O)ccc2=O)cc1	225795687	UDERBJXBYOHVGY-UHFFFAOYSA-N	308.315	0.242	0	40	DCAB	
Cc1ccc(O[C@H]2CCN(C(=O)CN3C(=O)CCC3=O)C2)nc1	238882962	POUMFLZBYLTFIJ-LBPRGKRZSA-N	317.345	0.519	0	40	DCAB	
CN(C)CCN1CCO[C@@H]2CCN(c3ncccn3)CC[C@H]21	247986521	KQEJBPLRUQMTOP-HUUCEWRRSA-N	305.426	0.708	0	40	DCAB	
Cc1cc(O)nc([C@H]2CN(C(=O)Cc3nonc3C)CCO2)n1	257223650	DYIJGGYEFNBCGW-LLVKDONJSA-N	319.321	0.325	0	40	DCAB	
O=C(N[C@@H]1CN(CCC(F)(F)F)C[C@H]1O)c1ccccn1	257264697	LVRUPFUJIKRLNW-GHMZBOCLSA-N	303.284	0.809	0	40	DCAB	
CC(=O)Nc1cnn(CC2CCN([C@@H]3COC[C@H]3O)CC2)c1	257312553	UOMMJXOTBVRTSB-HUUCEWRRSA-N	308.382	0.313	0	40	DCAB	
COc1cccc2c(C(=O)N3C[C@H](O)[C@@H](N(C)C)C3)n[nH]c12	563395700	MCEUOBYLEJRGCN-QWRGUYRKSA-N	304.350	0.318	0	40	DCAB	
COCC(=O)NC[C@@H]1CCC2(CN(C(=O)[C@@H]3C[C@H]3C)C2)OC1	575403284	HMUUCIUTTJRXSP-FRRDWIJNSA-N	310.394	0.413	0	40	DCAB	
O=C(C1CC(F)C1)N1C[C@H](N2CCOCC2)[C@@H]2OCCC[C@@H]21	585108478	SZGXRFHRMAJFFY-QXRZNBQRSA-N	312.385	0.825	0	40	DCAB	
NC(=S)c1ccc(C(=O)N2CCS(=O)(=O)CCO2)cc1	1522699519	IUACRZYPWFCZCB-UHFFFAOYSA-N	314.388	0.123	0	40	DCAB	
CN1CCOCC2(CCN(C(=O)Cc3ccn(C)n3)CC2)C1	1565542074	JHZXGDKXBOTYCI-UHFFFAOYSA-N	306.410	0.533	0	40	DCAB	
CC(C)CNC(=O)[C@@H]1C[C@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@H]1O2	1565547820	SJKBGCJDEQYLMA-XWSJDDSLSA-N	322.405	0.267	0	40	DCAB	
CCCCCn1c(NCCOC)nc2c1c(=O)[nH]c(=O)n2C	1839879	JHDZJJFEDMCLDX-UHFFFAOYSA-N	309.370	0.672	0	40	DCAB	
CC(C)CNC(=O)COC(=O)CNC(=O)c1cccc(F)c1	3246623	FHNGKAFHOTWKJL-UHFFFAOYSA-N	310.325	0.871	0	40	DCAB	
Nc1nc(N)nc(SCC(=O)NCCc2ccc(F)cc2)n1	4921093	AQWYCGSZAMOCKM-UHFFFAOYSA-N	322.369	0.626	0	40	DCAB	
COc1ccc(C(=O)NC(=S)NC[C@@H](O)CN(C)C)cc1	5509054	RGHYKILTPDOWCO-LLVKDONJSA-N	311.407	0.222	0	40	DCAB	
CC[C@H](CO)NC[C@H](O)COCc1ccc(OC)c(OC)c1	6949340	WKVXFLZYMPZSLW-KGLIPLIRSA-N	313.394	0.942	0	40	DCAB	
Cn1c(=O)c2c(ncn2CC(=O)c2ccc(O)cc2)n(C)c1=O	7064940	YRYLFXGQIVFSAZ-UHFFFAOYSA-N	314.301	0.022	0	40	DCAB	
CCn1nnc2c(N3CCN(C(=O)C(C)C)CC3)ncnc21	13532954	BZOOZJUCJYPHDY-UHFFFAOYSA-N	303.370	0.546	0	40	DCAB	
Cn1ncc2c(=O)n(CC(=O)N3CCc4ccccc4C3)cnc21	14049085	LVKPGUZRPGFNBQ-UHFFFAOYSA-N	323.356	0.715	0	40	DCAB	
O=C(CCS(=O)(=O)c1ccc2c(c1)OCCO2)NC1CC1	15586932	AQROSMKRYCIOHF-UHFFFAOYSA-N	311.359	0.900	0	40	DCAB	
O=c1cccnn1CCCNS(=O)(=O)c1cccc(F)c1	23137471	WVEJSNMXWGWXCL-UHFFFAOYSA-N	311.338	0.751	0	40	DCAB	
COc1ccc(F)cc1C(=O)O[C@@H](C)C(=O)N1CCNC1=O	23578865	XFOCEYIWATXAOW-QMMMGPOBSA-N	310.281	0.931	0	40	DCAB	
CN(CC(=O)N1CCNC(=O)C1)Cc1c(F)cccc1Cl	24225509	PLCQBECFWVBUAL-UHFFFAOYSA-N	313.760	0.869	0	40	DCAB	
O=C(/C=C/c1cnc2ccccc2n1)N[C@H]1CCS(=O)(=O)C1	31612477	XKSGKRKJLDKAFF-FYJFLYSWSA-N	317.370	0.946	0	40	DCAB	
C[C@@H]1COCCN1C(=O)CCn1c(=O)n(C)c2ccccc21	44912409	GOUDWLNYSNNQHU-GFCCVEGCSA-N	303.362	0.977	0	40	DCAB	
O=C(NCCCn1nc2n(c1=O)CCCC2)Nc1cccnc1	44972181	HLCNOAGLDDNDCO-UHFFFAOYSA-N	316.365	0.988	0	40	DCAB	
CC(C)CS(=O)(=O)CC(=O)N[C@H](C(N)=O)c1ccccc1	47959185	KTTOZCBLAYIUDD-ZDUSSCGKSA-N	312.391	0.400	0	40	DCAB	
O=C(CCN1CCN(CCO)CC1)N1CCc2ccccc21	54424034	HCDWTYRCTLVUCK-UHFFFAOYSA-N	303.406	0.576	0	40	DCAB	
CCS(=O)(=O)NCCCNCc1c(C)nn(C)c1OC	65535275	KJZBYAIWDNAJDZ-UHFFFAOYSA-N	304.416	0.156	0	40	DCAB	
O=C(CN1CCO[C@H](Cn2cccn2)C1)NCc1ccccn1	69391622	AIAONXMLZZRZPD-HNNXBMFYSA-N	315.377	0.295	0	40	DCAB	
C[C@@H](c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)Cn1cnnn1	69421007	SKIMLAAFIDAIEF-JTQLQIEISA-N	323.378	0.296	0	40	DCAB	
Cc1cc(C)cc(C2(C(=O)N3CCN(CC(N)=O)CC3)CC2)c1	69485016	DFFCZJNHBOENJM-UHFFFAOYSA-N	315.417	0.965	0	40	DCAB	
CC[C@@H](C)[C@@H](NS(C)(=O)=O)C(=O)/N=c1/sccn1C	69811445	UFFDOITUDDMWBK-ZSMNKQAASA-N	305.425	0.478	0	40	DCAB	
C[C@@H](C(=O)N1CCCN(c2cccnn2)CC1)n1cccn1	69877310	VFOXUAYFMPDYFN-ZDUSSCGKSA-N	300.366	0.973	0	40	DCAB	
Cc1noc(CNC(=O)C2CN(C(=O)c3cccs3)C2)n1	70810348	WKFHLUBRIIWTKQ-UHFFFAOYSA-N	306.347	0.828	0	40	DCAB	
O=C([C@H]1CCCN(c2ncccn2)C1)N1CCN(C2CC2)CC1	71836683	ZLCDFOVRCFPJSI-AWEZNQCLSA-N	315.421	1.000	0	40	DCAB	
CN(C)CCCNC(=O)[C@H]1OCC(=O)N(C)[C@@H]1c1ccccc1	72237965	SHCVSWMDYZFIFU-CVEARBPZSA-N	319.405	0.653	0	40	DCAB	
C[C@H](NC[C@@H]1CCCN1c1cccnn1)C(=O)N1CCOCC1	72276705	BFAXVJPOEWNTIH-KBPBESRZSA-N	319.409	0.282	0	40	DCAB	
CCc1cc(=O)n2nc(NCC[S@](=O)CC)sc2n1	72284365	DOJYEOHERXQVDH-IBGZPJMESA-N	300.409	0.894	0	40	DCAB	
Cc1noc(C2CCN(S(=O)(=O)c3cn(C)cn3)CC2)n1	72364505	VMWSWSPZJNABED-UHFFFAOYSA-N	311.367	0.680	0	40	DCAB	
CNC(=O)[C@@]1(C)CN(Cc2ccnc(N3CCCC3)n2)CCO1	72378239	OUTWVCWAALWVIE-MRXNPFEDSA-N	319.409	0.414	0	40	DCAB	
Cc1c[nH]nc1[C@H]1CCCCN1C(=O)CNS(C)(=O)=O	72386056	NKPLMWODNVJFRC-SNVBAGLBSA-N	300.384	0.321	0	40	DCAB	
CN(C)CCCNC(=O)CN(C)S(=O)(=O)c1ccccc1	78484824	HETIXQJGCNAGMW-UHFFFAOYSA-N	313.423	0.375	0	40	DCAB	
O=C(CNCC(F)(F)F)N1CCC[C@H]1CN1CCOCC1	78933379	FTEFHGFPQRDFNZ-NSHDSACASA-N	309.332	0.462	0	40	DCAB	
CC(C)CNC(=O)CNC(=O)CCc1nc2ncccc2[nH]1	79473888	JAKZYZNCJCPXMB-UHFFFAOYSA-N	303.366	0.779	0	40	DCAB	
C[C@@H]1C[C@@H](N2CCO[C@H](CN(C)c3cccnn3)C2)C(=O)O1	84685972	BGVGPZDSRHINJI-JHJVBQTASA-N	306.366	0.318	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCN3CCOc4cccc2c43)c1	95457518	ZDCLBENVZURVHG-UHFFFAOYSA-N	320.374	0.828	0	40	DCAB	
COCCNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2cccnc2)O1	96057339	NFVAOQYILCIBPM-OAGGEKHMSA-N	319.405	0.966	0	40	DCAB	
COCC(=O)N1CCOC[C@]2(CCN(c3ncccn3)C2)C1	96202347	BRZJEEJSGOHIBD-OAHLLOKOSA-N	306.366	0.178	0	40	DCAB	
CCOC(=O)/C(C(N)=S)=C1\NN=C([C@@H](O)c2ccccc2)O1	100955233	KNTSJNFQWBXKAS-LZAIMSLLSA-N	321.358	0.714	0	40	DCAB	
CN(C)Cc1c(C(=O)O)[nH]c(=O)n(-c2cccc(Cl)c2)c1=O	222664297	XWNKHTNIDMPLCH-UHFFFAOYSA-N	323.736	0.939	0	40	DCAB	
O=C(O)CCc1cnc(NS(=O)(=O)c2ccccc2)[nH]c1=O	223447676	GYGCCQYKIJGQBY-UHFFFAOYSA-N	323.330	0.588	0	40	DCAB	
COc1ccc(NC(=O)C(C)(C)NS(C)(=O)=O)c(OC)c1	225957667	RRUUBDIMIBOQCM-UHFFFAOYSA-N	316.379	0.970	0	40	DCAB	
CCOC(=O)c1cc(-c2cccs2)nn(CC(N)=O)c1=O	225964175	SVKDZFFWYFDAIL-UHFFFAOYSA-N	307.331	0.634	0	40	DCAB	
Cc1cc(C(=O)N2CC[C@@H](c3[nH]ncc3S(C)(=O)=O)C2)no1	257258399	KTSHVACVLJDXBD-SECBINFHSA-N	324.362	0.739	0	40	DCAB	
Cn1ccc(CN2C[C@@H](O)[C@H](Oc3cccc(C(=O)O)c3)C2)n1	257309544	UBIJLPOTLPJSIY-HUUCEWRRSA-N	317.345	0.742	0	40	DCAB	
Cc1nc2ccccn2c1CC(=O)NC1(CO)CCOCC1	257321920	WDVPVJPTVGLKNZ-UHFFFAOYSA-N	303.362	0.843	0	40	DCAB	
CC(=O)OC(C)(C)C(=O)NCC1CCN(C(=O)N(C)C)CC1	390829698	GAEKGCICUDPGDM-UHFFFAOYSA-N	313.398	0.838	0	40	DCAB	
CCN1C[C@H]2C[C@@H](O)CN2C2(C1)CN(C(=O)c1cccnc1)C2	514289763	OKNTVMBNAYFQMX-HUUCEWRRSA-N	316.405	0.047	0	40	DCAB	biogenic,in-vitro
O=C(O)[C@H](CNS(=O)(=O)c1ccoc1)Cc1ccccn1	551996098	LYVLDDAULVFCKO-JTQLQIEISA-N	310.331	0.896	0	40	DCAB	
C[C@@H]1C[C@H]1C(=O)N1Cc2ccnn2[C@H](C(=O)N2CCCCO2)C1	575406251	YOMKEMQZHAQWKA-BNOWGMLFSA-N	318.377	0.976	0	40	DCAB	
Cc1nn(C)c(C)c1C(=O)N1CCCN([C@H]2CCOC2)CC1	1565522045	OYLKHSUTOYVYHU-AWEZNQCLSA-N	306.410	0.974	0	40	DCAB	
COCCN1C(=O)CCC12CCN(C(=O)c1ncn(C)n1)CC2	1565544037	BHAPKWDMMUITEV-UHFFFAOYSA-N	321.381	0.059	0	40	DCAB	
COc1ccnc(N2CCN(C(=O)[C@@H]3CCC(=O)NC3)CC2)c1	104519420	SLSCJFJEPYLGOS-GFCCVEGCSA-N	318.377	0.265	0	40	DCAB	
COCCNC(=O)CN1CCN(C[C@H](O)c2ccccc2)CC1	23256532	QESPBLOBDNVIMU-INIZCTEOSA-N	321.421	0.100	0	40	DCAB	
COCCN1C[C@@H](C(=O)NCc2ccnc(N(C)C)c2)CC1=O	47539785	JDTWVFVFQZIPSP-ZDUSSCGKSA-N	320.393	0.259	0	40	DCAB	
CS(=O)(=O)NC[C@H]1CCCCN1C(=O)NCc1ccoc1	89486713	YIEXZPYUHBCTAB-GFCCVEGCSA-N	315.395	0.893	0	40	DCAB	
COC(=O)C(C)(C)NC(=O)[C@@H]1CN(Cc2ccccc2)CCO1	78079882	ZJZIAVZOSYPMJJ-AWEZNQCLSA-N	320.389	0.955	0	40	DCAB	
C[C@H](Cn1ccnc1)NC(=O)[C@H]1CCCCN1S(C)(=O)=O	42535755	JESBOMOVLKLFAM-VXGBXAGGSA-N	314.411	0.202	0	40	DCAB	
CC(=O)CC(=O)NCc1cccc(CNC(=O)CC(C)=O)c1	6022401	IYNPYYIBMILIBB-UHFFFAOYSA-N	304.346	0.877	0	40	DCAB	
CC[C@H](CO)NC(=O)C(=O)NCCc1ccc(OC)c(OC)c1	6603812	HTKNYXAMIAURHS-GFCCVEGCSA-N	324.377	0.250	0	40	DCAB	
CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)CCn1cncn1	56272454	SOGJXGFAXPKFLH-CQSZACIVSA-N	316.361	0.959	0	40	DCAB	
Cc1cc(N2C[C@]34C=C[C@@H](O3)[C@@H](C(=O)NC(C)C)[C@@H]4C2=O)no1	108234237	RCKHCDWBFREXRZ-VSBTWAGUSA-N	317.345	0.794	0	40	DCAB	
CC(=O)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1	12389156	PNMOSBMDWXBWQP-UHFFFAOYSA-N	310.335	0.076	0	40	DCAB	
CC(=O)O[C@@H]1[C@H]([C@@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@H]21	22047351	QZKDRLZSJSWQPS-HHHUOAJASA-N	302.323	0.946	0	40	DCAB	
CN1CCc2ncnc(N3CCC[C@H](c4nncn4C)C3)c2C1	65475866	ZTLAPFYSEDSHAR-LBPRGKRZSA-N	313.409	0.977	0	40	DCAB	
C[C@@H](NC(=O)NCc1nnc2n1CCCCC2)c1nncn1C	65563865	SKHAKHTUYVELHD-SNVBAGLBSA-N	318.385	0.693	0	40	DCAB	
CCOc1ccccc1NC(=O)COC(=O)[C@H]1CCC(=O)N1	6509201	DSWWIZQGZQZRFV-LLVKDONJSA-N	306.318	0.846	0	40	DCAB	
O=C([C@@H]1CCS(=O)(=O)C1)N1CCN(c2ccccn2)CC1	71794689	RPMXQSVJVSWONZ-GFCCVEGCSA-N	309.391	0.165	0	40	DCAB	
CN(CC(=O)NC1CC1)[C@@H]1CCCN(CC(F)(F)F)C1=O	96486691	CJCKRNPNPHUKCH-SNVBAGLBSA-N	307.316	0.750	0	40	DCAB	
C[C@H](O)CN1CCN(C(=O)[C@H](C)OC[C@@H]2CCCCO2)CC1	70021981	BSAAGXQZIDGXAZ-KKUMJFAQSA-N	314.426	0.486	0	40	DCAB	
Cc1cnn(C[C@H]2CN(CC(=O)Nc3nncs3)CCO2)c1	69491924	VLFUSBSMQLKUAT-LLVKDONJSA-N	322.394	0.383	0	40	DCAB	
CCO[C@H](C(=O)NC1CCN(CC(N)=O)CC1)c1ccccc1	71827301	GRQJDTHCRPSCQX-INIZCTEOSA-N	319.405	0.830	0	40	DCAB	
CN1C(=O)N[C@@H](c2ccccc2)C2=C1CN(CCCO)C2=O	23424425	ZJGYQJNBJKIEOD-AWEZNQCLSA-N	301.346	0.861	0	40	DCAB	
CCOc1ccc(C(=O)COC(=O)CN2CC(=O)NC2=O)cc1	69704558	HKHSBOAMYBSPEI-UHFFFAOYSA-N	320.301	0.363	0	40	DCAB	
CCNS(=O)(=O)[C@H]1CCN(C(=O)c2cc(Cl)c[nH]2)C1	92569431	VOXKLGXUNWLJBC-VIFPVBQESA-N	305.787	0.822	0	40	DCAB	
NC(=O)c1cccc(OCC(=O)N[C@H]2CCc3nccn3C2)c1	97197709	UUNHGNZDMLPXDK-LBPRGKRZSA-N	314.345	0.492	0	40	DCAB	
CN(C)[C@@H](CNC(=O)N1CCC(C(N)=O)CC1)c1ccco1	89312215	GRUKQGYFCQZVRG-LBPRGKRZSA-N	308.382	0.789	0	40	DCAB	
CCc1c(Cl)nc(C)nc1N(C)CCNS(C)(=O)=O	78259253	VNGFZAWBRQNCRG-UHFFFAOYSA-N	306.819	0.986	0	40	DCAB	
CCS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)C1(CN)CN	218144248	HUUCMBCUMFBAET-STQMWFEESA-N	312.391	0.220	0	40	DCAB	
COc1ccc([C@H](O)CN2CCc3c(nnn3C)C2)cc1OC	70503659	CFNNBTKQGWIEBL-CQSZACIVSA-N	318.377	0.924	0	40	DCAB	
COc1ccc(CCNC(=O)Cc2c(C)[nH]c(=O)[nH]c2=O)cc1	44441028	DHDMQJWYXVIOCM-UHFFFAOYSA-N	317.345	0.282	0	40	DCAB	
COCCO[C@H]1CCN([C@@H]2CCOC2)[C@H]1Cc1cnn(C)c1	96200666	SHHRFJPECMNSBP-PMPSAXMXSA-N	309.410	0.857	0	40	DCAB	
Nc1nc(N2CCC[C@H]2C(=O)NC2CC2)cc(-n2cccn2)n1	97104415	IXRGWLAVEBDHOW-NSHDSACASA-N	313.365	0.492	0	40	DCAB	
CC(C)N1CCOC[C@]2(CN(C(=O)c3cccn3C)CCO2)C1	96049745	YQINBWWILPVVGL-QGZVFWFLSA-N	321.421	0.977	0	40	DCAB	
O=C1CCC(=O)N1CCN1CCN([C@H]2C[C@@H]3CC[C@H]2C3)CC1	96452052	VFUIFMLWKCLJDR-ILXRZTDVSA-N	305.422	0.942	0	40	DCAB	
COCCn1cc(C(=O)NCC(=O)OC)c2ccccc2c1=O	95475738	GRZUNTXJTFRLEV-UHFFFAOYSA-N	318.329	0.551	0	40	DCAB	
O=C(c1ccnnc1)N1CC[C@@H]2[C@@H]1CC(=O)N2Cc1cccnc1	96081312	NWYZDSCMYSHYNZ-CABCVRRESA-N	323.356	0.887	0	40	DCAB	
Cc1cc(C(=O)NC[C@]2(O)CCCN(c3ncccn3)C2)no1	257289581	PZHDCGQOMJHLBY-OAHLLOKOSA-N	317.349	0.534	0	40	DCAB	
Cn1ccnc1-c1nccnc1[C@H]1CCCN1S(C)(=O)=O	257309016	TZEVOVFUHKYTFZ-SNVBAGLBSA-N	307.379	0.974	0	40	DCAB	
CN1C(=O)CCC[C@H]2CN(S(=O)(=O)c3cn[nH]c3)CC[C@H]21	257324461	WOTUKLFEUSUSKM-CMPLNLGQSA-N	312.395	0.431	0	40	DCAB	
CN[C@H]1CC2(CCN(C(=O)c3cccn3C)CC2)OC[C@]1(C)O	257281372	OOWSEIKLUVZJRX-HOCLYGCPSA-N	321.421	0.759	0	40	DCAB	
CN1CCC(N2CCC(NC(=O)c3cncn3C)CC2)CC1	289848118	VEPONDYMRWDBRN-UHFFFAOYSA-N	305.426	0.709	0	40	DCAB	
O=S1(=O)C=C[C@H](NC(=S)NCc2nc3ccccc3[nH]2)C1	575423382	PRYYTWDADVKSBQ-VIFPVBQESA-N	322.415	0.838	0	40	DCAB	
Nc1cn(CC(F)(F)F)nc1C(=O)NCCN1CCOCC1	685936157	HVGIPAMGFVZRJX-UHFFFAOYSA-N	321.303	0.090	0	40	DCAB	
COc1ccc(-c2nnc(CN3CCN(CCO)CC3)o2)cc1	32850913	MBRMBXCXFPRTHK-UHFFFAOYSA-N	318.377	0.855	0	40	DCAB	
CC1(C)C(=O)NCCN1CC(=O)N1CC(=O)Nc2ccccc21	19658127	OGOHWBHVVKZKAE-UHFFFAOYSA-N	316.361	0.182	0	40	DCAB	
CCOC(=O)C1CCN(Cc2oc(CO)cc(=O)c2O)CC1	19901482	PNTHFXOWJLZFBP-UHFFFAOYSA-N	311.334	0.613	0	40	DCAB	
O=C(O)c1cccc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c1	6224793	LNBNMYQOSXSKJI-SNAWJCMRSA-N	303.230	0.840	0	40	DCAB	
CC(=O)NCC(=O)N[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O	4615467	BGRGGTRMJVPRJS-LLVKDONJSA-N	323.736	0.224	0	40	DCAB	
COCC(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1	575606077	AOTCLSHVAGTPAG-UHFFFAOYSA-N	322.287	0.411	0	40	DCAB	
CNC(=O)c1cn(C[C@@H]2CC(=O)N(Cc3ccccc3)C2)nn1	1888853939	CWUGRQIJRSDMBO-CYBMUJFWSA-N	313.361	0.686	0	40	DCAB	
Cc1cc2ncnc(N3CCC4(CC3)NC(=O)NC4=O)c2[nH]1	1888918237	GLQMSNTUHXQAEW-UHFFFAOYSA-N	300.322	0.445	0	40	DCAB	
COC(=O)c1ccc(N2C(=O)C[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	32912486	FJJHHUVYWKTYLN-PWSUYJOCSA-N	309.343	0.623	0	40	DCAB	
C[C@H](NC(=O)N[C@@H]1CC(=O)N([C@@H]2C[C@@H]2C)C1)c1cnn(C)c1	78997002	GCQMWQWCHFYTKK-YRRQLQLVSA-N	305.382	0.790	0	40	DCAB	
Cn1cc(CNC(=O)NCc2nnc3n2CCCCC3)cn1	54809409	HNAMVBRYXGIVBU-UHFFFAOYSA-N	303.370	0.737	0	40	DCAB	
COCCN1CC[C@@]2(CCCN(C(=O)[C@@H]3CCOC3)CC2)C1=O	108535998	RRTWYKMCXMPURD-PBHICJAKSA-N	324.421	0.901	0	40	DCAB	
O=C(CN1CCC[C@H]1CO)NC[C@@H]1COc2ccccc2O1	106772544	BSYDPSFPONLUCZ-QWHCGFSZSA-N	306.362	0.399	0	40	DCAB	
O=C(NN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@@H]2C12CC2)c1ccncc1	100499359	QWNBYHIXRNOAAV-CYDGBPFRSA-N	309.325	0.924	0	40	DCAB	
COCCN1CCCN(C(=O)Cn2nnc3ccccc32)CC1	48251880	BTRBVPJYPQHXMO-UHFFFAOYSA-N	317.393	0.612	0	40	DCAB	
NC(=O)[C@@H]1CN(C(=O)COC(=O)C2CC2)c2ccccc2O1	29271038	LBYDHMFFVKHELE-LBPRGKRZSA-N	304.302	0.219	0	40	DCAB	
Cc1cc(C)c(CNC(=O)[C@H]2CC(=O)N(C3CC3)C2)c(=O)[nH]1	29551796	HZNJKPROPSECDE-NSHDSACASA-N	303.362	0.619	0	40	DCAB	
C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N2CCOCC2)C1=O	3460158	DYJAIDXXLDHNLI-INIZCTEOSA-N	317.345	0.312	0	40	DCAB	
O=C(COC(=O)C1=COCCO1)Nc1ccc2c(c1)OCO2	4167245	JJOSHHMZNWJCAT-UHFFFAOYSA-N	307.258	0.785	0	40	DCAB	
Cc1cc(N2CCCC2)ccc1NC(=O)CN1CCNC(=O)C1	9322237	PCFCDOIRMBWWGJ-UHFFFAOYSA-N	316.405	0.966	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CCCCN1C(=O)NCc1cc[nH]n1	65440299	DBYSMDQRDGUYRQ-NSHDSACASA-N	315.399	0.023	0	40	DCAB	
NC(=O)CN(C(=O)c1cnc2sccn2c1=O)C1CCCC1	65548580	VDQKQBBOQPREQN-UHFFFAOYSA-N	320.374	0.626	0	40	DCAB	
O=C(O)c1ccc(-n2nnnc2S[C@H]2CCOC2=O)cc1	19853500	FHJUKSIKTMVVTD-VIFPVBQESA-N	306.303	0.768	0	40	DCAB	
CC[C@H]1CN(C(=O)CCn2ccnn2)C[C@@H]1N1CCOCC1	84735844	CATPGLWVRHPARB-KBPBESRZSA-N	307.398	0.237	0	40	DCAB	
COc1cccc(COC[C@H](O)CN2CCC(C(N)=O)CC2)c1	6936257	UFBGSYVEMPFLMM-OAHLLOKOSA-N	322.405	0.770	0	40	DCAB	
COc1ccccc1S(=O)(=O)N1CCO[C@@H](CC(=O)O)C1	91294207	AOMVIZIJDHXKFH-JTQLQIEISA-N	315.347	0.559	0	40	DCAB	
CCCCn1nnnc1CN1CCO[C@@H](Cn2cccn2)C1	69487798	AGOVSIDZGYDMGM-CYBMUJFWSA-N	305.386	0.571	0	40	DCAB	
NS(=O)(=O)CCNC(=O)c1ccc(-n2cccc2)c(F)c1	69521527	PJXSAJAJQARVIZ-UHFFFAOYSA-N	311.338	0.635	0	40	DCAB	
CCOC(=O)CNC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1	59324389	XAJMQEYVUIEILH-SNVBAGLBSA-N	308.309	0.858	0	40	DCAB	
CC(C)OC[C@H]1CN(C(=O)c2ccc3nnnn3c2)CCO1	547784424	XCJHUFKPPMEUFK-GFCCVEGCSA-N	305.338	0.390	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(CN)CO	218144409	GFGHAPQXAMBNIF-MGPQQGTHSA-N	313.375	0.253	0	40	DCAB	
CCCn1c(=O)n(CCO)c(=O)c2cc(OC)c(OC)cc21	71283692	MOOXOWOYQHSWBN-UHFFFAOYSA-N	308.334	0.583	0	40	DCAB	
O=C(O)c1ccccc1C(=O)NC[C@H]1Cn2ccnc2CO1	96296241	BBDLWFISVBAINF-JTQLQIEISA-N	301.302	0.910	0	40	DCAB	biogenic,in-vitro
CCO[C@H]1CC[C@H]2[C@@H]1OCCN2S(=O)(=O)c1cn(C)cn1	96041315	CZJQUBXQWNRZRE-GVXVVHGQSA-N	315.395	0.377	0	40	DCAB	
COCCCNC(=O)CNS(=O)(=O)c1ccc(C)cc1	244367084	XWSIMHANEQNDQI-UHFFFAOYSA-N	300.380	0.426	0	40	DCAB	
COCC(=O)N[C@@H]1CN(Cc2c(F)cccc2OC)C[C@H]1O	257239691	HQJBLQTXIYHPCD-CHWSQXEVSA-N	312.341	0.142	0	40	DCAB	
Cc1ccc(CN(CC(=O)O)[C@@H]2CS(=O)(=O)C[C@H]2O)cc1	575419954	BOGJLVYZHQZHOV-CHWSQXEVSA-N	313.375	0.040	0	40	DCAB	
O=C(NC[C@@H]1COC[C@@H](O)[C@H]1O)c1ccc2ncccc2c1	585284934	KIZRBBZAOGGYFV-YUELXQCFSA-N	302.330	0.333	0	40	DCAB	
Cc1c(C(=O)N2Cc3cccnc3C2)nnn1-c1ccn(C)n1	585140207	YEGUGPBSNDZNER-UHFFFAOYSA-N	309.333	0.860	0	40	DCAB	
O=C(O)[C@H](C[C@@H]1CCOC1)NS(=O)(=O)c1cccs1	548206219	PDNUFJZYMBHDRO-IUCAKERBSA-N	305.377	0.906	0	40	DCAB	
CCOC(=O)C(=O)Nc1cccc(NC(=O)C(=O)OCC)n1	13213363	KGLTVRLEAZBEOY-UHFFFAOYSA-N	309.278	0.085	0	40	DCAB	
NC(=O)Cn1ncc(Br)c(Br)c1=O	23557131	SKNLMFMJKMRDBB-UHFFFAOYSA-N	310.933	0.254	0	40	DCAB	
Cn1ccs/c1=N\C(=O)CCN1C(=O)NC2(CCCC2)C1=O	24644601	JNZDPPGMBKGSBB-SQFISAMPSA-N	322.390	0.769	0	40	DCAB	
CNC(=O)C(=O)NC[C@H](c1cccn1C)N1CCCCCC1	11898809	OQBPDASEKCYFKU-CQSZACIVSA-N	306.410	0.804	0	40	DCAB	
Cc1cc(N2C[C@H]3CN(C(=O)c4csnn4)C[C@H]3C2)ncn1	1066046541	VHCSSMAKQVLNDQ-PHIMTYICSA-N	316.390	0.845	0	40	DCAB	
NS(=O)(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1	100083140	MIGOWOJRJPSPJV-VDUILEQBSA-N	318.354	0.646	0	40	DCAB	
Cc1cc(C)n2nc(C(=O)N[C@H]3CCCCNC3=O)nc2n1	40540817	WAALJBUEEUBVAC-JTQLQIEISA-N	302.338	0.140	0	40	DCAB	
Cc1oc(C)c(S(N)(=O)=O)c1C(=O)NCc1ccccn1	40553275	MCGITEWHUSPTRC-UHFFFAOYSA-N	309.347	0.869	0	40	DCAB	
C[C@H](CNC(=O)c1cnc2sccn2c1=O)N1CCOCC1	40512405	GVRPWKVTAOETFL-SNVBAGLBSA-N	322.390	0.207	0	40	DCAB	
NC(=O)C1CCN(C[C@H](O)COCc2ccccc2F)CC1	33018731	SSRYENAZUVUFNB-AWEZNQCLSA-N	310.369	0.901	0	40	DCAB	
CS(=O)(=O)NCCCNC(=O)c1c[nH]c2ccccc2c1=O	33013447	JXWZWUNLIKVZMM-UHFFFAOYSA-N	323.374	0.197	0	40	DCAB	
O=C(O)[C@H](Cc1cnc[nH]1)N1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O	53626848	MMZUYMRACDCOMP-HKWYAPCNSA-N	301.302	0.213	0	40	DCAB	
O=c1ccn(CN2CCCCC2)c(=O)n1CN1CCCCC1	97086	WDIMVYNTEGFVQN-UHFFFAOYSA-N	306.410	0.897	0	40	DCAB	
CCNc1nc(NC(C)C)nc(N(C#N)[C@@H](C)C(=O)N(C)C)n1	499510	NNTNLSWRYAEVFN-JTQLQIEISA-N	320.401	0.888	0	40	DCAB	
OC[C@@](Cn1cncn1)(c1ccc(F)cc1F)n1cncn1	1640631	XPMKAGSLKYBDTO-ZDUSSCGKSA-N	306.276	0.584	0	40	DCAB	
NC(=O)Nc1ccc(C(=O)OCC(=O)NC[C@H]2CCCO2)cc1	3408966	YDRHQRYRPVVPKR-GFCCVEGCSA-N	321.333	0.629	0	40	DCAB	
O=C(COC(=O)CN1CCCCCC1=O)NCc1ccco1	11875381	SZSMEYYSCYLZCQ-UHFFFAOYSA-N	308.334	0.842	0	40	DCAB	
C/C=C/Cn1c(-n2nc(C)cc2C)nc2c1c(=O)[nH]c(=O)n2C	12515931	SYCZNWQQHREXLZ-AATRIKPKSA-N	314.349	0.802	0	40	DCAB	
NC(=O)CSC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	13573116	LHKKDURBMJAYPF-ZJUUUORDSA-N	323.443	0.771	0	40	DCAB	
O=S(=O)(NCCc1ccccn1)c1ccc2no[n+]([O-])c2c1	13690429	WJOZHMRJRDLUCQ-UHFFFAOYSA-N	320.330	0.377	0	40	DCAB	
CC(C)CNC(=O)NC(=O)[C@@H](C)Sc1nnnn1C1CC1	14142012	LFTXVKQHTCPLHO-MRVPVSSYSA-N	312.399	0.970	0	40	DCAB	
CCc1nnc(NC(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)s1	16695296	OYCKWZYNUFIOGV-ZDUSSCGKSA-N	323.378	0.760	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)N[C@H](C)[C@H]2CCCO2)o1	27907444	IPUYFUNCGLMOER-RKDXNWHRSA-N	302.352	0.485	0	40	DCAB	
CNC(=O)NC(=O)[C@H](C)Nc1ccc(NC(=O)COC)cc1	32771670	PAFGBDXLVDKPTA-VIFPVBQESA-N	308.338	0.528	0	40	DCAB	
CCC(CC)[C@@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)OC)C[C@H]1N	33963798	BITAQLVHEHUINR-RYMFRWLXSA-N	300.399	0.425	0	40	DCAB	
CC(C)(C)NC(=O)NC(=O)CN1CCN(c2ncccn2)CC1	34872130	GNLVXSMTBAVGDH-UHFFFAOYSA-N	320.397	0.223	0	40	DCAB	
Cc1cccc(C(=O)NC[C@@H]([C@@H]2CCOC2)N2CCOCC2)n1	42394926	YTJGJEVGDSNWBM-ZBFHGGJFSA-N	319.405	0.857	0	40	DCAB	
Cc1ccc(S(=O)(=O)NC[C@H]2CCS(=O)(=O)C2)s1	44457610	CVCYUZWBRLKENZ-SECBINFHSA-N	309.434	0.770	0	40	DCAB	
CC(=O)c1c(C)[nH]c(C(=O)NC[C@H]2CCS(=O)(=O)C2)c1C	44718226	ZSANYUSIEKOIMR-LLVKDONJSA-N	312.391	0.999	0	40	DCAB	
O=C(NCCCN1CCCC1=O)c1sccc1-n1cnnn1	44966866	ZAMGXARBGIJGFY-UHFFFAOYSA-N	320.378	0.466	0	40	DCAB	
CN(C)S(=O)(=O)N[C@@H](C(=O)N1CCCC1)c1ccccc1	56635895	HQYDCMLEZAMTLW-CYBMUJFWSA-N	311.407	0.746	0	40	DCAB	
CNC(=O)c1ccc(=O)n(CC(=O)N[C@@H]2CCCC[C@H]2C)c1	58162124	CZCGLYNSBWGHSK-DGCLKSJQSA-N	305.378	0.903	0	40	DCAB	
CCOC(=O)c1cc(C(C)C)nc2c1c(=O)n(C)c(=O)n2C	58316970	JMCRZLQLPYXBCU-UHFFFAOYSA-N	305.334	0.932	0	40	DCAB	
Nc1nc(Cl)cc(N2CCN(C(=O)[C@H]3CCCO3)CC2)n1	58670053	ZPQFFLQQJOIGQO-SECBINFHSA-N	311.773	0.540	0	40	DCAB	
O=C(CN1CCC[C@@H]1CO)NC[C@H]1COc2ccccc2O1	63512517	BSYDPSFPONLUCZ-OLZOCXBDSA-N	306.362	0.399	0	40	DCAB	
COC[C@H](O)CN(C)C(=O)NCc1ccc(N2CCCC2)nc1	65427626	IIDFBRSLISQVIT-CQSZACIVSA-N	322.409	0.831	0	40	DCAB	
Cc1ccc(C(=O)N2CCN(C)C3(CCN(C)CC3)C2)c(=O)[nH]1	67605451	DRFWKPNVWMPQKG-UHFFFAOYSA-N	318.421	0.535	0	40	DCAB	
Cc1nn(CCO)c(C)c1CNC[C@H]1CN(C2CC2)CCO1	69590206	IWYZIOQIMMQZEW-HNNXBMFYSA-N	308.426	0.445	0	40	DCAB	
COc1cccc(CN(C)C(=O)CNC[C@@H]2CN(C)CCO2)c1	69738533	HRELNVMJMFLMPB-MRXNPFEDSA-N	321.421	0.574	0	40	DCAB	
CC1CCN(C(=O)CN2CCC[C@@H](N3CCNC3=O)C2)CC1	71830531	IJXGQATWUFBJOP-CQSZACIVSA-N	308.426	0.735	0	40	DCAB	
CCc1nc2n(n1)C[C@H](NCC(=O)Nc1nccs1)CC2	71871771	WRHZOFSPWLZZKH-SECBINFHSA-N	306.395	0.840	0	40	DCAB	
CN1CCO[C@H](CNCCCS(=O)(=O)c2ccccc2)C1	72267870	XKDNPVYJADBLRY-CQSZACIVSA-N	312.435	0.771	0	40	DCAB	
Cc1oc2ncn(C)c(=O)c2c1C(=O)N[C@H](C(=O)O)C(C)C	72287050	MOCIDFLKCMMLDA-JTQLQIEISA-N	307.306	0.674	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)N2C[C@@H](N(C)C)[C@H](C)C2)o1	76050714	QCIIPCSPMUPLRS-NXEZZACHSA-N	315.395	0.210	0	40	DCAB	
CN(C[C@H]1CN(CCn2cccn2)CCO1)c1cccnn1	89340296	DCXSISBECPPKQS-AWEZNQCLSA-N	302.382	0.510	0	40	DCAB	
CN(C[C@H](O)CO)S(=O)(=O)c1cccc(Br)c1	95455687	HQIZBEHQSAQMEL-VIFPVBQESA-N	324.196	0.423	0	40	DCAB	
Cn1cnc(S(=O)(=O)NC[C@H](O)c2ccc3c(c2)CCO3)c1	96026038	IWSQFITVESVWME-LBPRGKRZSA-N	323.374	0.367	0	40	DCAB	
O=C([C@@H]1CCOC1)N1Cc2nccn2C[C@@H](CN2CCCC2)C1	96188396	OIPRKVSRLJUVCX-HUUCEWRRSA-N	318.421	0.974	0	40	DCAB	
CC(=O)N1CC[C@@]2(C[C@@H](NC(=O)c3cnccn3)CCO2)C1	96207058	NUWLGUHRKMHHFT-SWLSCSKDSA-N	304.350	0.376	0	40	DCAB	
CN(C)c1ccc(NS(=O)(=O)c2cc(C(N)=O)n(C)c2)cn1	96404502	BHHYKXJSCSRDLH-UHFFFAOYSA-N	323.378	0.386	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1(CN)C(=O)O	218613881	LUQZGUCVNLEFQK-NQBHXWOUSA-N	301.339	0.756	0	40	DCAB	
O=C(c1ccc2nsnc2c1)N1CC(N2C(=O)COC2=O)C1	225695978	HIRMZAURCMZIKK-UHFFFAOYSA-N	318.314	0.495	0	40	DCAB	
Cc1ccnn1CCC(=O)N1CCO[C@@H](c2cnccn2)C1	257252169	JTUPCDQYQAMQTL-CQSZACIVSA-N	301.350	0.972	0	40	DCAB	
CO[C@@H]1CCCC[C@@H](NS(=O)(=O)c2cccnc2)[C@H]1O	257270526	MUPYLQCANVNMDO-JHJVBQTASA-N	300.380	0.678	0	40	DCAB	
CC(=O)NC[C@]1(O)CN(Cc2cc3ccccc3s2)C[C@H]1O	257294498	QULCGKOPOBWKAG-CVEARBPZSA-N	320.414	0.945	0	40	DCAB	
CN(C[C@]1(O)CCCN(c2ncccn2)C1)C(=O)c1cc[nH]n1	257329065	XIFZSCSYTOPKEQ-OAHLLOKOSA-N	316.365	0.303	0	40	DCAB	
O=C([C@@H]1CCCN1C1CC1)N1CCC(n2cnnc2O)CC1	560435663	XVLORVWJTMSCKR-ZDUSSCGKSA-N	305.382	0.774	0	40	DCAB	
O=C1CC(c2ccc(NS(=O)(=O)N3CCC3)cc2)CC(=O)N1	569196789	ATDKSRRCEZVVOZ-UHFFFAOYSA-N	323.374	0.569	0	40	DCAB	
COc1cc(C(=O)N2CCC[C@H](OC)[C@@H]2CCC(N)=O)ccn1	585278028	PBAJKKFZRMMWTI-STQMWFEESA-N	321.377	0.975	0	40	DCAB	
O[C@H]1CCN(C2COC2)C[C@]1(O)COc1cccc(Cl)c1	585282725	NEVVXNXDICBIKA-GJZGRUSLSA-N	313.781	0.915	0	40	DCAB	
O=C(N[C@@H]1COC[C@@H](O)[C@H]1O)c1ccccc1C(F)(F)F	585284326	HFENQIGFCZKRBY-MXWKQRLJSA-N	305.252	0.556	0	40	DCAB	
CCN(CC(=O)N(C(C)C)C(C)C)C[C@@H]1COC[C@@H](O)[C@H]1O	643585982	KOQIAWREHXLMNN-FMKPAKJESA-N	316.442	0.322	0	40	DCAB	
CNC[C]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2OC(C)(C)O[C@H]12	1560406169	FPTNRSXUHLZHON-GIPNMCIBSA-N	319.345	0.209	0	40	DCAB	
C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1F)C(=O)O	37405897	YHTJDSNNJIDOKD-SSDLBLMSSA-N	311.718	0.591	0	40	DCAB	
Cc1[nH]n(-c2ccccc2)c(=O)c1Sc1n[nH]c(=O)[nH]c1=O	115590	JDNYCMRXLPTTAM-UHFFFAOYSA-N	317.330	0.397	0	40	DCAB	
Cc1nn(C)c2ncc(NC(=O)CC[C@@H]3NC(=O)NC3=O)cc12	42944355	SQHIUNFPGDDBJU-JTQLQIEISA-N	316.321	0.203	0	40	DCAB	
COCCNC(=O)CN(c1ccccc1Cl)S(C)(=O)=O	6180184	VOLSVYJPVGBFIO-UHFFFAOYSA-N	320.798	0.869	0	40	DCAB	
COC(=O)Cc1cc(=O)c2c(=O)n(-c3ccc(F)cc3)[nH]c2[nH]1	8020799	AQOIBKMBKZUMOE-UHFFFAOYSA-N	317.276	0.862	0	40	DCAB	
CNC(=O)c1cccc(NC(=O)[C@H](CCSC)NC(N)=O)c1	8726430	TVJGCADQUWDJEG-NSHDSACASA-N	324.406	0.775	0	40	DCAB	
Cc1ccc([C@H](C)NC(=O)N2CCN(S(C)(=O)=O)CC2)o1	43723242	HVFVTAMQHFSVTO-NSHDSACASA-N	315.395	0.936	0	40	DCAB	
COc1ccc(CS(=O)(=O)[C@](C)(CC(=O)O)C(=O)O)cc1	26807502	AGTOKOKXQMHKNC-CYBMUJFWSA-N	316.331	0.928	0	40	DCAB	
CSCC[C@@H](NC(N)=O)C(=O)NC[C@@H]1Cc2ccccc2O1	46278901	ZBDYJECVEDJIQL-NWDGAFQWSA-N	323.418	0.896	0	40	DCAB	
NC(=O)c1ccc(NC(=O)[C@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)O)cc1	102331204	HUZGLMDYNJJDJB-BJDJZHNGSA-N	304.302	0.602	0	40	DCAB	
Cc1c(C)n2c3c(=O)n(CC(C)C)c(=O)n(C)c3nc2n1C	4314478	PWTJTHCQNSYNLD-UHFFFAOYSA-N	303.366	0.959	0	40	DCAB	
CN(C)C(=O)N1Cc2ccnn2[C@@H](CCN2CCCC2=O)C1	306123552	APYFJYKCBJSWHC-ZDUSSCGKSA-N	305.382	0.934	0	40	DCAB	
Cn1c(CNC(=O)c2c(F)cccc2F)cc(=O)n(C)c1=O	6669498	XOBUNSHKRGRUBY-UHFFFAOYSA-N	309.272	0.292	0	40	DCAB	
Cc1ccc(OCC(=O)OCc2nc(N)nc(N)n2)cc1C	6991105	AADVCJBJTKDWDR-UHFFFAOYSA-N	303.322	0.775	0	40	DCAB	
CCCCCc1c(C)nc(N2CCN(CCO)CC2)[nH]c1=O	24252093	AGUWNIZBQOCCNG-UHFFFAOYSA-N	308.426	0.925	0	40	DCAB	
CN(Cc1ccc2c(c1)OCCO2)C(=O)c1ccc(=O)[nH]n1	9516814	GOOGOQLNOGZMIN-UHFFFAOYSA-N	301.302	0.813	0	40	DCAB	
CCc1noc([C@H](C)N2CCC(NS(C)(=O)=O)CC2)n1	69538950	CQYJHWLQNHGNHX-VIFPVBQESA-N	302.400	0.707	0	40	DCAB	
COC(=O)CNC(=O)COc1ccc2c(C)cc(=O)oc2c1	17440578	XMSNMDGOLZGEIT-UHFFFAOYSA-N	305.286	0.769	0	40	DCAB	biogenic
Cc1cc(C)n2ncc(C(=O)N(C)CCN3CCOCC3)c2n1	84109787	UDVMFAIZAQKTJI-UHFFFAOYSA-N	317.393	0.750	0	40	DCAB	
C[C@@H](C(=O)N1CCCN(Cc2nccn2C)CC1)n1cccn1	72279612	HMPXXHZKZKQGLO-AWEZNQCLSA-N	316.409	0.912	0	40	DCAB	
Cc1cc(NC(=O)CSCC(=O)N(C)C2CC(O)C2)no1	95940285	GAQZPSZJTRALTI-UHFFFAOYSA-N	313.379	0.636	0	40	DCAB	
CCOC(=O)[C@@](C)(O)CNC(=O)c1noc(-c2cccnc2)n1	95942227	UUQSKMYKIRYSRF-AWEZNQCLSA-N	320.305	0.176	0	40	DCAB	
C[C@@H](Cn1cccn1)NC(=O)N1CCC[C@@H](c2nncn2C)C1	89904349	UTWSKGHKTOJRFQ-QWHCGFSZSA-N	317.397	0.989	0	40	DCAB	
NS(=O)(=O)CCNC(=O)[C@H]1C[C@@H]1c1cccc(F)c1F	76082800	VNRVETVBUQRRCA-BDAKNGLRSA-N	304.318	0.473	0	40	DCAB	
Cc1cc(=O)c(OCC(=O)Nc2ccn3nnnc3c2)c[nH]1	524735685	RKJMSGJLVZJNNB-UHFFFAOYSA-N	300.278	0.139	0	40	DCAB	
Cc1nn(C)c(C)c1CNC(=O)c1ccccc1-n1cnnn1	72403992	KLZAQPKGEGTOSS-UHFFFAOYSA-N	311.349	0.943	0	40	DCAB	
Cn1nc(C(=O)N2CCOCC2)cc1C(=O)NC1CCCCC1	36612413	ZBJQVYMAVKNREG-UHFFFAOYSA-N	320.393	0.955	0	40	DCAB	
Cc1ccc(CN2CN=C(NS(=O)(=O)C(C)C)NC2)cc1	40387338	AFJHVXKLNREBQZ-UHFFFAOYSA-N	310.423	0.999	0	40	DCAB	
CCn1nnc2cc(C(=O)N[C@@H]3CCS(=O)(=O)C3)ccc21	44873717	XUEDZKVEIBTBIY-SNVBAGLBSA-N	308.363	0.368	0	40	DCAB	
CNC(=O)CCNC(=O)COc1nn(-c2ccccc2)cc1C	226852159	JWWNZWBICZTUIS-UHFFFAOYSA-N	316.361	0.812	0	40	DCAB	
CCN1C(=O)CO[C@H]2CN(Cc3ccc4c(c3)OCO4)C[C@H]21	96246279	MHRMXXJUDYAJJK-DOMZBBRYSA-N	304.346	0.847	0	40	DCAB	
O=C(CNC(=O)c1cnccn1)Nc1n[nH]c2cccc(F)c12	95479559	OSMLQZCCGXTNTF-UHFFFAOYSA-N	314.280	0.861	0	40	DCAB	
CN1CCOc2ccc(NC(=O)c3cn(C)nn3)cc2C1=O	96098404	UGUZCBSVFSWGPS-UHFFFAOYSA-N	301.306	0.532	0	40	DCAB	
COc1cc(N2Cc3ccnn3[C@H](CC(=O)N(C)C)C2)ncn1	248030396	SWVJPCQTCKQUHJ-GFCCVEGCSA-N	316.365	0.721	0	40	DCAB	
CNC(=O)[C@H]1CN(C(=O)c2ccc(OC)cc2)Cc2ccnn21	247968430	SYCLIYIGDBFRQD-CQSZACIVSA-N	314.345	0.835	0	40	DCAB	
O=C1Nc2ccccc2C[C@H]1NS(=O)(=O)C[C@H]1CCOC1	528541684	IOUAGRVYULYICG-GXFFZTMASA-N	310.375	0.506	0	40	DCAB	
CNC(=O)[C@H]1CN(C(=O)c2cccc(N3CCCC3)c2)CCN1	257211506	BZCCWJXIMFOTQX-OAHLLOKOSA-N	316.405	0.447	0	40	DCAB	
CN1CCN(C[C@]2(O)CCCN(C(=O)c3c[nH]cn3)CC2)CC1	257257908	KROZJXWNLYDBRT-INIZCTEOSA-N	321.425	0.014	0	40	DCAB	
O=C(NC[C@]1(O)CCCN(c2cnccn2)C1)c1cscn1	257335343	YJTRFVFZSZNZIW-CQSZACIVSA-N	319.390	0.694	0	40	DCAB	
COc1ccc([C@H]2CNCCN2C(=O)CN2CCOCC2)cc1	257215134	COVPDYSVKYLIRX-MRXNPFEDSA-N	319.405	0.500	0	40	DCAB	
CC(C)C(=O)N1Cc2ccnn2[C@@H](C(=O)N2CCCCO2)C1	575404648	OVCPIWZAWXAQTA-CYBMUJFWSA-N	306.366	0.976	0	40	DCAB	
COCC(=O)NC[C@@H]1CCC2(CN(C(=O)[C@H]3C[C@H]3C)C2)OC1	575403281	HMUUCIUTTJRXSP-AGIUHOORSA-N	310.394	0.413	0	40	DCAB	
O=C(N[C@@H]1COC[C@@H](O)[C@H]1O)c1ccc(Cl)cc1Cl	585285822	SKDKOTBLTRUYKH-MXWKQRLJSA-N	306.145	0.844	0	40	DCAB	
O=C1CCCN1C[C@@H]1CO[C@@H]2CN(C(=O)c3ccnnc3)C[C@@H]21	585094089	ZTJDACNDQKWJET-MGPQQGTHSA-N	316.361	0.186	0	40	DCAB	
COC[C@@]1(C)NC(=O)N(CC(=O)N(C)Cc2ccccc2)C1=O	66084234	GLVFCLMVXBIAGB-MRXNPFEDSA-N	319.361	0.602	0	40	DCAB	
Cc1noc(C)c1CNC(=O)C1CCN(S(C)(=O)=O)CC1	74849490	OLHMSGUZBQBLJD-UHFFFAOYSA-N	315.395	0.579	0	40	DCAB	
COCC(=O)N1CCc2nc(-c3cnccn3)nc(O)c2C1	12326993	OKFIHZWCJYTFLA-UHFFFAOYSA-N	301.306	0.170	0	40	DCAB	
CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@H](OC(C)=O)C[C@@H]1OC(C)=O	14950582	MCRKABDCFOWPHD-XDQVBPFNSA-N	316.306	0.507	0	40	DCAB	
N[C@@H](CCCNc1nc(O)c(-c2ccccc2)c(=O)[nH]1)C(=O)O	16951299	DHEJOSPWFUMQQF-JTQLQIEISA-N	318.333	0.747	0	40	DCAB	
N#Cc1ccnc(N2CCC[C@H](c3nnn[nH]3)C2)c1[N+](=O)[O-]	161007404	BUUVMPIESKTPRD-VIFPVBQESA-N	300.282	0.759	0	40	DCAB	
CN1CCCC[C@]2(CN(C(=O)Cc3ccccn3)CCO2)C1=O	2037984644	IEVOMDXOOYUNNI-KRWDZBQOSA-N	317.389	0.864	0	40	DCAB	
CC(=O)N1CC[C@H]2C[C@@H](C(=O)NCc3cnc(C)cn3)O[C@@H]2C1	2055729699	XSRHJRVPOBHVBM-AEGPPILISA-N	318.377	0.427	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)Nc1ccc2c(c1)OCO2	36708411	RTQGGORGPGYZLN-UHFFFAOYSA-N	303.274	0.282	0	40	DCAB	
CCn1cc(S(=O)(=O)N2[C@@H](C)CC[C@H]2C(=O)O)nc1C	650232720	KGVDUPGGVSTJOS-WPRPVWTQSA-N	301.368	0.838	0	40	DCAB	
Cc1nc(Cn2cc(S(=O)(=O)N(C)C)ccc2=O)cs1	40477388	HDOTXHSGZIKSPJ-UHFFFAOYSA-N	313.404	0.912	0	40	DCAB	
COc1ccc(CN(C)S(=O)(=O)N2CCOCC2)cc1F	40488231	QWETXPGOOWLPKU-UHFFFAOYSA-N	318.370	0.843	0	40	DCAB	
CNS(=O)(=O)c1ccc(C)c(C(=O)NC[C@H]2CCOC2)c1	41370268	KYJMTKMEJVCLSJ-LLVKDONJSA-N	312.391	0.669	0	40	DCAB	
Cc1cc2nc(Cl)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2cc1C	4830506	PBPXFLSTTJFFOD-UMSGYPCISA-N	312.753	0.918	0	40	DCAB	
CN(C)S(=O)(=O)N1CCN(C[C@@H](O)c2ccccc2)CC1	27431655	STZUKZLHKAOOTN-CQSZACIVSA-N	313.423	0.144	0	40	DCAB	
C[C@H](C(=O)N1CCOCC1)S(=O)(=O)c1cc(F)ccc1F	44947484	JYKKRIZGTFJSJB-SECBINFHSA-N	319.329	0.986	0	40	DCAB	
Cc1ccc(N2C(=O)N(CC(=O)NC(N)=O)C(=O)[C@H]2C)cc1	3316693	FPKRCCIOWNVAFA-SECBINFHSA-N	304.306	0.347	0	40	DCAB	
C[C@H]1CN(C(=O)Cn2cc(Br)ccc2=O)CCO1	10907509	AYKUHGVDHDEKLR-VIFPVBQESA-N	315.167	0.858	0	40	DCAB	
CN1C[C@H](C(=O)N2CCN(Cc3cccs3)CC2)CC1=O	46164575	WLUGMCFVFPGZNV-GFCCVEGCSA-N	307.419	0.871	0	40	DCAB	
Cc1ccc(N([C@@H]2CCS(=O)(=O)C2)S(C)(=O)=O)cc1	4078932	IAOLTLJQNKWZCD-GFCCVEGCSA-N	303.405	0.948	0	40	DCAB	
COCCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)O	4207208	ARJDRISVIVWBQI-HNNXBMFYSA-N	304.302	0.697	0	40	DCAB	
CC[C@@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)NC(N)=O)C1=O	4308488	OJYCBWVKHXMLIQ-AWEZNQCLSA-N	322.296	0.178	0	40	DCAB	
CNc1cncc([C@@H]2CCCN2S(=O)(=O)c2cn(C)cn2)n1	72364487	VOHAABUNGMHHON-NSHDSACASA-N	322.394	0.778	0	40	DCAB	
CN(C)c1ncnc2c1CN(CC(=O)Nc1nccs1)CC2	65458324	NBUHFEMGAZBGLV-UHFFFAOYSA-N	318.406	0.996	0	40	DCAB	
CCCN1CCN(S(=O)(=O)c2cccc3nonc23)CC1	14252872	GDNMHWGEJWDMDR-UHFFFAOYSA-N	310.379	0.939	0	40	DCAB	
CN1CC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O	6617542	YFFZGHSYBGYYKJ-UHFFFAOYSA-N	305.290	0.290	0	40	DCAB	
COc1c([C@@H]2ON=C(C(N)=O)[C@H]2C)cc2c(c1OC)OCO2	15082579	UUGPYRTYBNIBAR-LHLIQPBNSA-N	308.290	0.981	0	40	DCAB	
Cc1ccc(CN(C)C(=O)CN2CCN(C[C@@H](C)O)[C@H](C)C2)o1	71877540	ZGCXNPHCLQVQAT-ZIAGYGMSSA-N	323.437	0.933	0	40	DCAB	
COC(=O)CNC(=O)CCC(=O)N1CCc2ccccc2C1	9805657	VEDCFSSJXPHBBZ-UHFFFAOYSA-N	304.346	0.641	0	40	DCAB	
CCc1n[nH]c([C@@H]2CN(Cc3ccn(C)c(=O)c3)CCO2)n1	89289844	HXNTWXYHPBGDBS-LBPRGKRZSA-N	303.366	0.639	0	40	DCAB	
Cn1nccc1S(=O)(=O)NC[C@@H](Cc1ccccn1)C(=O)O	548207615	KFZNZGMCWJMHBB-SNVBAGLBSA-N	324.362	0.037	0	40	DCAB	
CC(C)Cn1nc2n(c(=O)c1=O)C[C@H]1CCN(C(C)C)C[C@@H]21	306125817	DCYQOTMIQJZATB-CHWSQXEVSA-N	306.410	0.889	0	40	DCAB	
CN(C)C(=O)CNC(=O)[C@H]1CCC(=O)N1Cc1cccs1	72239679	PIZNTZBUBUAIPZ-LLVKDONJSA-N	309.391	0.444	0	40	DCAB	
O=C(N[C@H]1C[C@@H](O)[C@@H](CO)C1)c1cc(-c2ccccc2)n[nH]1	85468442	UZYPTTZDNVZLMP-LALPHHSUSA-N	301.346	0.938	0	40	DCAB	
O=C(O)[C@@H]1CC(=O)N(c2ccc(CN3CCOCC3)cc2)C1	45957854	RDVOBABNQKJIQQ-CYBMUJFWSA-N	304.346	0.956	0	40	DCAB	
C[C@@H]1COC[C@@H](C)N1C(=O)CCn1nc2ccccn2c1=O	96419093	YKOXBFYOIZOSGK-VXGBXAGGSA-N	304.350	0.522	0	40	DCAB	
CN(C)C(=O)N[C@H]1CN(Cc2cnn(C)c2)[C@@H]2CCCO[C@H]12	96186836	WNHXWNFOBPWJDT-BFHYXJOUSA-N	307.398	0.423	0	40	DCAB	
Cc1n[nH]cc1CN1CC[C@H](O)[C@@H](n2ccc(O)nc2=O)CC1	257312100	UMNPTFXJZJKGRL-STQMWFEESA-N	319.365	0.178	0	40	DCAB	
CNC(=O)[C@]1(c2cnccn2)CCCN1C(=O)c1cncs1	257323474	WKIANBHCCZADPK-CQSZACIVSA-N	317.374	0.811	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCC[C@H](c3ccncn3)C2)c1	257336469	YOOULXINFUQISJ-NSHDSACASA-N	307.379	0.778	0	40	DCAB	
C[C@@H]1C[C@H]1C(=O)N1Cc2ccnn2[C@H](C(=O)N2CCOCC2)C1	575406300	ZMXKONWVGXWPIK-BNOWGMLFSA-N	318.377	0.281	0	40	DCAB	
Cc1cc2ccccc2n1CC(=O)N[C@@H]1COC[C@@H](O)[C@H]1O	585285739	RIKXXWDPMHTDKV-XPKDYRNWSA-N	304.346	0.187	0	40	DCAB	
COc1ccc(-n2cc(CNC(=O)c3cnn(C)c3)nn2)cc1	79070317	UICGUFYBBPMDRC-UHFFFAOYSA-N	312.333	0.939	0	40	DCAB	
CNS(=O)(=O)CCCN(C)[C@@H](CO)c1cccc(F)c1	95395049	PJJMFKVVZIWIAK-ZDUSSCGKSA-N	304.387	0.730	0	40	DCAB	
COC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OC)[C@@H]1c1ccccn1	15920228	FUNLBBOUDWDMNK-FOCJUVANSA-N	321.329	0.467	0	40	DCAB	
CCCNC(=O)NC(=O)COC(=O)COc1ccc(OC)cc1	5994974	NJLYIPXSEMVCTK-UHFFFAOYSA-N	324.333	0.853	0	40	DCAB	
Cc1cc(C)nc(N2CCO[C@@H](C(=O)N3CCSCC3)C2)n1	1888897742	XGRCRRJEEZQDRB-CYBMUJFWSA-N	322.434	0.874	0	40	DCAB	
COc1cc(-n2nnnc2S(C)(=O)=O)c(OC)cc1Cl	4728034	VPVHEOZXKCLLRY-UHFFFAOYSA-N	318.742	0.736	0	40	DCAB	
CCCCNC(=O)c1ncn2c1CC[C@H](C(=O)NCCOC)C2	2055714812	SHEZGXJDSUZXQO-LBPRGKRZSA-N	322.409	0.738	0	40	DCAB	
Cc1nnsc1C(=O)N1CCN(c2ncc(F)cn2)C(=O)C1	1775966234	VJMSDZANOWLHDY-UHFFFAOYSA-N	322.325	0.265	0	40	DCAB	
COC(=O)c1nnn(CC(=O)Nc2ccccc2)c1C(=O)OC	428809	LXYKOSNKHCSEKW-UHFFFAOYSA-N	318.289	0.490	0	40	DCAB	
CN1CCN(C(=O)CN(C)S(C)(=O)=O)c2ccccc2C1	103410989	MDMNPWKNKZVVAJ-UHFFFAOYSA-N	311.407	0.356	0	40	DCAB	
COCCNC(=O)N[C@H]1CC(=O)N(c2ccc(OC)cc2)C1	4373464	RKFVSPMLBLISDZ-NSHDSACASA-N	307.350	0.746	0	40	DCAB	
O=C(NCc1cccnc1)C(=O)NC[C@@H]1COC2(CCCC2)O1	5352910	BSTGSKRVQOKMNP-CYBMUJFWSA-N	319.361	0.500	0	40	DCAB	
CC(C)N1C(=O)C(=O)N(CC(=O)N[C@@H]2CCCC[C@H]2C)C1=O	6435896	XYVWXIVTLJBTEE-GHMZBOCLSA-N	309.366	0.881	0	40	DCAB	
O=C(CSc1nnnn1Cc1cccs1)N1CCNC1=O	8338382	UYRLKVRXMQEXRL-UHFFFAOYSA-N	324.391	0.427	0	40	DCAB	
COc1ccc(CNC(=O)[C@@H]2C=CCN2S(C)(=O)=O)cc1	12144948	UVKRGYVXWYNQHA-ZDUSSCGKSA-N	310.375	0.511	0	40	DCAB	
Nc1cc(-c2cccs2)nn(CC(=O)N2CCOCC2)c1=O	12146713	OTPZXWFPSKEIHK-UHFFFAOYSA-N	320.374	0.413	0	40	DCAB	
COC(=O)c1c(C)[nH]c(C(=O)N[C@H]2CCS(=O)(=O)C2)c1C	12697673	OIQYDAVBDYALKB-VIFPVBQESA-N	314.363	0.335	0	40	DCAB	
O=C(O)CNC(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O	12881628	GBRMVEBAELIJGG-UHFFFAOYSA-N	312.631	0.721	0	40	DCAB	
CC(C)CCNC(=O)NC(=O)Cn1cnc2c(cnn2C)c1=O	17180339	QMNGDTKCKCZPGK-UHFFFAOYSA-N	320.353	0.002	0	40	DCAB	
CCN1CCN(CC(=O)N2[C@H]3CC[C@@H]2Cc2nnsc23)CC1	19528147	MXOJKGNCGCXTHV-YPMHNXCESA-N	321.450	0.764	0	40	DCAB	
CCOC(=O)c1cn[nH]c1NC(=O)c1nn(C)cc1C(=O)O	20615818	JIBGGHCOXLBNDD-UHFFFAOYSA-N	307.266	0.270	0	40	DCAB	
NC(=O)COc1ccc(NC(=O)CCN2C(=O)CCC2=O)cc1	23056483	COWAOALXGSTXPG-UHFFFAOYSA-N	319.317	0.028	0	40	DCAB	
COC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1cc(C)sc1C	25023423	DKNJMFWLYVSTRC-LLVKDONJSA-N	310.375	0.869	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)NCCc2ccccn2)n(C)c1	25322998	AMVMKYLLRAIJKM-UHFFFAOYSA-N	322.390	0.301	0	40	DCAB	
C[C@H]1CN(CCOc2ccc(S(N)(=O)=O)cc2)C[C@H](C)O1	27270186	LXLIOUXEOPUVRB-RYUDHWBXSA-N	314.407	0.822	0	40	DCAB	
CC(=O)NCCNC(=O)CCCNC(=O)NC1CCCCC1	27672112	YJFCSCPGYUUPHF-UHFFFAOYSA-N	312.414	0.651	0	40	DCAB	
C[C@@]1(C(=O)NCCCNS(C)(=O)=O)CC1(Cl)Cl	31217801	IMHFAZHWVRZKJV-QMMMGPOBSA-N	303.211	0.626	0	40	DCAB	
CC(=O)N1CCCN(C(=O)c2cnc3c(c2)c(C)nn3C)CC1	32827743	QYQHKCNJOZQBSK-UHFFFAOYSA-N	315.377	0.971	0	40	DCAB	
O=C(NCc1ccc(OC(F)(F)F)cc1)[C@@H]1C[C@@H](O)CN1	40834020	BWQZDPCKHIRQEQ-KOLCDFICSA-N	304.268	0.924	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCC(=O)OC[C@H]2CCOC2)cc1	50296644	VJECRFCCJGSVHW-LBPRGKRZSA-N	313.375	0.853	0	40	DCAB	
CCc1ccc(NC(=O)CNS(=O)(=O)c2cn(C)cn2)cc1	75110453	TXLLQSUPBAUNJJ-UHFFFAOYSA-N	322.390	0.900	0	40	DCAB	
O=C(O)[C@H]1COCCN1C(=O)[C@@H]1Cc2cc(Cl)ccc2O1	88374318	KBLISVJNDNDDAU-PWSUYJOCSA-N	311.721	0.956	0	40	DCAB	
C[C@@]1(C(=O)N2CCO[C@H](C(N)=O)C2)CCCc2ccccc21	89919405	FDAWSYHWLUKXGS-WMLDXEAASA-N	302.374	0.993	0	40	DCAB	
COCCN1C(=O)C[C@@H]2[C@@H]1CCN2C(=O)c1ccncc1F	96205790	BUHHXIYMVSIALE-QWHCGFSZSA-N	307.325	0.683	0	40	DCAB	
CC(=O)N1Cc2cncn2C[C@@H](COCC(=O)N2CCCC2)C1	96220403	DGABTXGVRCVABE-AWEZNQCLSA-N	320.393	0.500	0	40	DCAB	
CC(C)C(=O)N1CCO[C@]2(COCCN(c3ncccn3)C2)C1	96228943	WXJDBVDKZRVUIZ-MRXNPFEDSA-N	320.393	0.567	0	40	DCAB	
O=C(c1ccc[nH]1)N1CCCn2c(nnc2Cn2cccn2)C1	96259671	CLCXXZDQDHHJAH-UHFFFAOYSA-N	311.349	0.897	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc(Cn2cc(CCO)cn2)cc1	97115062	JZVDHOAMXGIAAI-UHFFFAOYSA-N	309.391	0.717	0	40	DCAB	
Cc1nnc2n1C[C@H](NC(=O)CCOC[C@H]1CCCO1)CC2	97198403	VQKNMFLUSWFVAJ-CHWSQXEVSA-N	308.382	0.603	0	40	DCAB	
COC(=O)C1=NO[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]12	100165770	IRLFDERRZXNXJQ-KOLCDFICSA-N	304.258	0.112	0	40	DCAB	
O=CN1CCN(c2c(NC[C@@H]3C[C@@H]4C=C[C@H]3C4)c(=O)c2=O)CC1	101692250	NZSQKGHEFZGPKH-AGIUHOORSA-N	315.373	0.185	0	40	DCAB	
CN(C)CCNC(=O)[C@@H]1C[C@]2(CO1)CN(C)c1ccccc12	107275425	GKQWKTVFGSJBKW-DOTOQJQBSA-N	303.406	0.841	0	40	DCAB	
CC(C)Nc1ncc(C2=NO[C@H](C(=O)N3CCOCC3)C2)cn1	226080839	UDYHGUGVWYLEOT-ZDUSSCGKSA-N	319.365	0.649	0	40	DCAB	
O=C1NC(=O)c2cc(S(=O)(=O)Nc3nccs3)ccc21	226859888	RNXZCBRJKLHHHZ-UHFFFAOYSA-N	309.328	0.828	0	40	DCAB	
Cc1nc(O)cc([C@@H]2COCCN2C(=O)Cn2ccnc2C)n1	257234962	GVUOMJBXGYSMFV-ZDUSSCGKSA-N	317.349	0.596	0	40	DCAB	
CN(C)Cc1ccc(C(=O)N2CC[C@](O)(CN(C)C)C2)cc1	257242980	IFBCZOVFEPVQNF-KRWDZBQOSA-N	305.422	0.887	0	40	DCAB	
CC(=O)N1CC2(CCN(C(=O)c3c[nH]cn3)CC2)C[C@]1(C)CO	257243024	IFFBMGFIVKWCIZ-OAHLLOKOSA-N	320.393	0.635	0	40	DCAB	
CNC(=O)[C@@]1(C)CN(C(=O)Cn2cnc3ccccc32)CCO1	257263545	LQLAHKBPAPMPCT-MRXNPFEDSA-N	316.361	0.400	0	40	DCAB	
CNC(=O)[C@H]1CN(C(=O)c2cnc(C)cn2)CCN1C(C)C	257275758	NQTSLBQYJHEQES-CYBMUJFWSA-N	305.382	0.066	0	40	DCAB	
CCO[C@@H]1C[C@H]1C(=O)N(C)CC(=O)N1CCC(C(=O)O)CC1	262494897	GVZRKDAQXXQHKZ-VXGBXAGGSA-N	312.366	0.193	0	40	DCAB	
CC(=O)N1CCOC[C@]2(CC[C@H](CNCc3ccncc3)O2)C1	306131279	JZXDOBCPBIRXKS-SJORKVTESA-N	319.405	0.968	0	40	DCAB	
O=C(N1CCc2ncc(CN3CCOCC3)n2CC1)C1(F)CC1	585110622	MJFNBOXUUJGDJX-UHFFFAOYSA-N	322.384	0.602	0	40	DCAB	
CC(C)(C)[C@@H]1CNC(=O)[C@H]1C(=O)Nc1nc(CC(N)=O)cs1	585149766	NGVQBMVHOHDBPF-SCZZXKLOSA-N	324.406	0.518	0	40	DCAB	
CN=c1cc(CC2CCN(CC3(O)CCOCC3)CC2)nc[nH]1	607853190	JCOZPAMSOXWNOX-UHFFFAOYSA-N	320.437	0.736	0	40	DCAB	
Cn1nc(C(=O)N2[C@H]3CC[C@H]2CC(n2cccn2)C3)ccc1=O	1565519754	OIPIVNMQEQNKJA-RYUDHWBXSA-N	313.361	0.985	0	40	DCAB	
COCCN1C[C@@]2(COCCN(Cc3ccncc3)C2)CC1=O	1565542591	COHVCNBTHAAJKW-QGZVFWFLSA-N	319.405	0.779	0	40	DCAB	
O=C(NCc1ccco1)C(=O)NCC1(N2CCOCC2)CCC1	1775974784	QBLGTFQZOMRVRL-UHFFFAOYSA-N	321.377	0.267	0	40	DCAB	
NC(=O)CN1CCC(Cn2cnc3ccccc3c2=O)CC1	1776001978	WYNOITXZWJSXET-UHFFFAOYSA-N	300.362	0.594	0	40	DCAB	
CN(C)Cc1noc2c1C[C@@H](NC(=O)c1ccnnc1)CC2	2055732398	HFFVAQZZIOBTIE-NSHDSACASA-N	301.350	0.814	0	40	DCAB	
CC(C)CO[C@H](C)C(=O)NC1CCN(S(C)(=O)=O)CC1	42404212	BSQXOWRIGYRNME-LLVKDONJSA-N	306.428	0.588	0	40	DCAB	
NS(=O)(=O)c1ccc(-n2nnnc2-c2ccncc2)cc1	1562101	QQCKRNNXHKCPEA-UHFFFAOYSA-N	302.319	0.372	0	40	DCAB	
O=C(COc1ccc(=O)n(-c2ccccc2)n1)N1CCOCC1	1399149	XBWRRMSYXPFBSN-UHFFFAOYSA-N	315.329	0.470	0	40	DCAB	
COC(=O)c1sccc1NC(=O)[C@H]1CCS(=O)(=O)C1	35163783	NDYAXSOTGSIJQK-ZETCQYMHSA-N	303.361	0.908	0	40	DCAB	
Cc1cccc(OC[C@@H](O)CNC(=O)c2ccc(=O)[nH]c2)c1	57438589	ANRFFPNJBNCAOS-ZDUSSCGKSA-N	302.330	0.853	0	40	DCAB	
C[C@@H](CN1CCOCC1)NS(=O)(=O)c1ncn(C)c1Cl	37990610	HNRFERZWSJUCFQ-VIFPVBQESA-N	322.818	0.073	0	40	DCAB	
CCN1C(=O)C(=O)N(CCOc2ccc(C(=O)OC)cc2)C1=O	48354899	AXGJGDHYHXVAOR-UHFFFAOYSA-N	320.301	0.663	0	40	DCAB	
O=C(CCn1cccn1)NC[C@@H]([C@H]1CCOC1)N1CCOCC1	46050192	YOMVFOJEAGJXQS-GJZGRUSLSA-N	322.409	0.127	0	40	DCAB	
C[C@@H](CNC(=O)c1ccccc1OCC(N)=O)N1CCOCC1	46268752	KUZZNAKDWUAQCG-LBPRGKRZSA-N	321.377	0.001	0	40	DCAB	
CC(C)N1C[C@H](C(=O)NCCNC(=O)c2cccs2)CC1=O	46202674	DWQNBUFUAUKKSZ-LLVKDONJSA-N	323.418	0.851	0	40	DCAB	
Cc1noc(C)c1CN1CCN(C(=O)CN2CCCC2=O)CC1	47091765	QAVJHBABGRFGBR-UHFFFAOYSA-N	320.393	0.558	0	40	DCAB	
CC(C)(C)OC(=O)[C@H](O)CNC(=O)CCc1cscn1	95456540	NEUBSVNKCCBMKI-SNVBAGLBSA-N	300.380	0.895	0	40	DCAB	
C[C@H]1CCCC[C@@H]1NC(=O)Cn1cnc2c(cnn2C)c1=O	14244560	BBGOBENZBUNWKG-JQWIXIFHSA-N	303.366	0.825	0	40	DCAB	
c1nc(N2CCOCC2)cc(N2CCN(CC3CC3)CC2)n1	89764741	URVLHJABXCCWCI-UHFFFAOYSA-N	303.410	0.845	0	40	DCAB	
C[C@H](CNc1cc(N2CCC[C@@H]2CO)ncn1)N1CCOCC1	72276095	WIMCNWSAXYBZTD-ZIAGYGMSSA-N	321.425	0.570	0	40	DCAB	
O=C(CCn1ccccc1=O)N1CCC[C@@H](n2cncn2)C1	72234848	GLMOJQMIRABZOW-CYBMUJFWSA-N	301.350	0.694	0	40	DCAB	
Nc1nncn1S(=O)(=O)c1cc2oc(=O)[nH]c2cc1Cl	97166264	ORSPYORQXGKQMV-UHFFFAOYSA-N	315.698	0.185	0	40	DCAB	
NCC(=O)N1CCC[C@H](Cc2ccc(N3CCCC3)nn2)C1	72387252	KRNWZRJCRIMNJU-CYBMUJFWSA-N	303.410	0.817	0	40	DCAB	
CCN1CCN([C@@H](C)CNS(=O)(=O)N2CCC[C@@H]2C)CC1	190908588	LKVNSWIGINNQBN-KBPBESRZSA-N	318.487	0.331	0	40	DCAB	
O=C(N[C@@H]1C[C@@H](O)[C@@H](CO)C1)c1cnn(-c2ccccc2)n1	85468361	UTBHQPHOOOQLMH-UHIISALHSA-N	302.334	0.129	0	40	DCAB	
CN(C)S(=O)(=O)c1cc(C(=O)NCc2ccn(C)c2)co1	95439661	ZCVJSFDZCQJFNA-UHFFFAOYSA-N	311.363	0.798	0	40	DCAB	
CS(=O)(=O)N1CCc2[nH]nc(C(=O)N3CCCCC3)c2C1	90608801	WRTOAVTXENUQAB-UHFFFAOYSA-N	312.395	0.354	0	40	DCAB	
CCS(=O)(=O)N1C[C@@H](c2nc(C)no2)C[C@H]2OCC[C@H]21	96057640	VNWQHJLJYOOPBL-HBNTYKKESA-N	301.368	0.675	0	40	DCAB	
COC[C@H](O)CN(C)CCN1CCN(c2ccccc2)CC1	96415735	FOSWXTIMWAMXSD-QGZVFWFLSA-N	307.438	0.748	0	40	DCAB	
Nc1nccnc1C[C@H]1CCCN(S(=O)(=O)c2cn[nH]c2)C1	257335801	YLXXCLJLESOKGF-SNVBAGLBSA-N	322.394	0.425	0	40	DCAB	
CN1C(=O)CO[C@@H]2CCN(C(=O)c3ccc4[nH]cnc4c3)C[C@@H]21	257299725	RRGGCHQGERCXBO-UONOGXRCSA-N	314.345	0.635	0	40	DCAB	
CNC(=O)NC(=O)[C@H](C)N1CCN(C(=O)CC2CCCC2)CC1	29664266	YDHSRJNSZIDZRK-LBPRGKRZSA-N	324.425	0.555	0	40	DCAB	
CC[C@H](O)CN1CCN(C(=O)[C@H]2C[C@@H]2c2cnn(C)c2)CC1	69901742	WXYOXQLAKIVAIE-ZNMIVQPWSA-N	306.410	0.439	0	40	DCAB	
COCC(=O)N1CCN(c2ccc(-c3noc(C)n3)cn2)CC1	44094064	LUDNTEVWHWOQDV-UHFFFAOYSA-N	317.349	0.735	0	40	DCAB	
NC(=O)C[C@@H](NC(=O)COc1ccccc1)C1CCOCC1	75092018	WOLDBTRFTSNZQD-CQSZACIVSA-N	306.362	0.852	0	40	DCAB	
CCCn1[nH]cc/c1=N\C(=O)CN1CCn2c(CC)nnc2C1	100921760	GPPRHUJCXWJMPK-GHRIWEEISA-N	317.397	0.323	0	40	DCAB	
O=C(N[C@H]1CCCN(CC2CCS(=O)(=O)CC2)C1)C1CC1	1006515795	PTRYGWCFIOHZCD-AWEZNQCLSA-N	314.451	0.802	0	40	DCAB	
CCNC(=O)c1oc(-n2cnc3c(N)ncnc32)c(O)c1O	1560411821	GHHMJJJKQPFRMG-UHFFFAOYSA-N	304.266	0.152	0	40	DCAB	
O=C1c2ccccc2C(=O)N1[C@@H]1C(=O)N2CCS[C@]12C(=O)O	5047515	YYHOFRYMSLNZGT-OTYXRUKQSA-N	318.310	0.021	0	40	DCAB	
CN(C)C(=O)[C@H]1CN(C(=O)c2ccc3nsnc3c2)CCO1	19747395	LOBJHBWBFNSGCN-GFCCVEGCSA-N	320.374	0.621	0	40	DCAB	
CCOC(=O)c1ccc(NC(=O)Cn2ccc(=O)[nH]c2=O)cc1	1619325	YAIFJZRMKDMIOX-UHFFFAOYSA-N	317.301	0.352	0	40	DCAB	
O=C(c1csnn1)N1C[C@@H]2CCN(CC3CC3)C(=O)[C@H]2C1	1565540600	RMCZMTCXVFALBA-QWRGUYRKSA-N	306.391	0.869	0	40	DCAB	
O=C(NCC1CC1)[C@H]1C[C@@H]2CCN(C(=O)C3CC(O)C3)C[C@@H]2O1	1565549583	ZZVDKIUISQIIIC-RYKAKRHSSA-N	322.405	0.290	0	40	DCAB	
CNC(=O)[C@@]1(Nc2cccc(F)c2)CCN(S(C)(=O)=O)C1	2055750620	KLIVDQUXKQLAHY-CYBMUJFWSA-N	315.370	0.388	0	40	DCAB	
CN(C)c1ccnc(N2CCN(CC3(O)CCOCC3)CC2)n1	2298181565	JIJJPPUNBZLXGL-UHFFFAOYSA-N	321.425	0.206	0	40	DCAB	
Cc1cc2ncn(C[C@@H](O)CN3CCNC(=O)C3)c2cc1C	51114708	CVGOOBIETGFFDX-ZDUSSCGKSA-N	302.378	0.446	0	40	DCAB	
COc1cc(CNC(=O)Cc2c(C)nc(C)[nH]c2=O)ccc1O	40520820	IPBMQPXVNUSDPD-UHFFFAOYSA-N	317.345	0.960	0	40	DCAB	
CN(Cc1cnn(C)c1)C(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O	102181191	NLIWOQVRXCFMNT-CHWSQXEVSA-N	318.377	0.554	0	40	DCAB	
O=C(CN1CCN(C(=O)Nc2cccnc2)CC1)NC1CC1	53251475	KNFVSUGDOOPOBD-UHFFFAOYSA-N	303.366	0.510	0	40	DCAB	
O=C1NC[C@@H](COc2ccc(OC[C@@H]3CNC(=O)O3)cc2)O1	552810	JXSJXWVGTDQKEF-RYUDHWBXSA-N	308.290	0.661	0	40	DCAB	
O=C1[C@@H]2Cc3ccccc3CN2C(=O)N1[C@@H]1CCS(=O)(=O)C1	4043972	WPKUKLQILSUIFX-OLZOCXBDSA-N	320.370	0.563	0	40	DCAB	biogenic
Cc1cn([C@H]2C[C@H]3O[P@](C)(=O)OC[C@@H]3O2)c(=O)[nH]c1=O	5706576	NISQYKIKESMUCC-JDQBZHCWSA-N	302.223	0.371	0	40	DCAB	
NS(=O)(=O)c1ccc(CCNc2ncnc3[nH]ncc23)cc1	11856475	GWGCHMDWVXNVFS-UHFFFAOYSA-N	318.362	0.655	0	40	DCAB	
Cc1ccc(C)c(S(=O)(=O)NCCCNS(C)(=O)=O)c1	12953421	LEMPFUIBWZCSOF-UHFFFAOYSA-N	320.436	0.521	0	40	DCAB	
Cn1ccnc1N1CCN(CC(=O)NCc2ccco2)CC1	13694361	VHSDLYDMYSWYPF-UHFFFAOYSA-N	303.366	0.452	0	40	DCAB	
COc1c([C@@H]2ON=C(C(N)=O)[C@@H]2C)cc2c(c1OC)OCO2	15082575	UUGPYRTYBNIBAR-QUBYGPBYSA-N	308.290	0.981	0	40	DCAB	
CNc1cc(CN(C)C(=O)CN(C)C)nc([C@@H]2CCCNC2)n1	19709551	JWNMANATCLAZOV-GFCCVEGCSA-N	320.441	0.505	0	40	DCAB	
COc1cccc(OCC(=O)NCCCN2CCOCC2)c1	19877227	SVSPOPXMAWHOSV-UHFFFAOYSA-N	308.378	0.913	0	40	DCAB	
CC(=O)Nc1ccc(OCc2noc(C(=O)NCCO)n2)cc1	20715442	WHYIKAQBCLIYIS-UHFFFAOYSA-N	320.305	0.329	0	40	DCAB	
CN1C(=O)C(=O)N(CN2CCN(c3ccc(F)cc3)CC2)C1=O	24096806	JNRDFDIKLOBCKS-UHFFFAOYSA-N	320.324	0.326	0	40	DCAB	
Cn1cc(C(=O)N2CCN(C(=O)N3CCCCC3)CC2)cn1	24502381	KGXGHHVDZORKHT-UHFFFAOYSA-N	305.382	0.784	0	40	DCAB	
COCCCNC(=O)c1cccc(S(=O)(=O)N(C)C)c1	28202419	XGIQBLRBYISQTE-UHFFFAOYSA-N	300.380	0.703	0	40	DCAB	
O=C([C@@H]1COCCO1)N1CCC[C@@H]1c1nnc2ccccn12	32821444	VSLLSAMKUSPEKF-NEPJUHHUSA-N	302.334	0.808	0	40	DCAB	
COCC(=O)N1CCN(Cc2cnn(-c3ccccc3)n2)CC1	40540682	NPGQOTAJRJEMBV-UHFFFAOYSA-N	315.377	0.558	0	40	DCAB	
O=C(NC[C@H]1CCS(=O)(=O)C1)c1cnn(-c2ccccc2)n1	44457076	MHJMPZWIAXJXKY-LLVKDONJSA-N	320.374	0.432	0	40	DCAB	
CCn1cnnc1CNC(=O)N1CCN(c2nccs2)CC1	46964700	VBCDDMMVIIPGRR-UHFFFAOYSA-N	321.410	0.786	0	40	DCAB	
CCN(CC(=O)NC(C)(C)C)Cc1nc(O)c2cnn(C)c2n1	52798679	XSZRHAWJWMYERI-UHFFFAOYSA-N	320.397	0.806	0	40	DCAB	
COCCc1ccc(OCc2cc(=O)n(C)c(=O)n2C)cc1	54154834	INZFPYVZNBJAPA-UHFFFAOYSA-N	304.346	0.852	0	40	DCAB	
COc1ccc(CCC(=O)N2CCN(CCC(N)=O)CC2)cc1	58201648	CTHTVTQIYVRGRL-UHFFFAOYSA-N	319.405	0.647	0	40	DCAB	
COc1c(CNCC(=O)NCc2ccccn2)c(C)nn1C	69531812	OSDNRDLLFPKBBY-UHFFFAOYSA-N	303.366	0.538	0	40	DCAB	
CCN1CCN(C(=O)[C@@H](C)N[C@@H](C)Cn2cc(C)cn2)CC1	69814984	QFUQHHSVHFJNSU-LSDHHAIUSA-N	307.442	0.722	0	40	DCAB	
CN(CCCS(C)(=O)=O)[C@H]1CCCN(c2cccnn2)C1	69917423	YONGPBPBTLLVNT-ZDUSSCGKSA-N	312.439	0.812	0	40	DCAB	
Cc1cc(S(=O)(=O)NCCO)cc2c1N(C)C(=O)C2(C)C	71195955	KRJCCAJAFLMILY-UHFFFAOYSA-N	312.391	0.520	0	40	DCAB	
CCCS(=O)(=O)NC1CCN(c2nccn3cnnc23)CC1	72289814	KEUHGZNRERKKPH-UHFFFAOYSA-N	324.410	0.423	0	40	DCAB	
CS(=O)(=O)N1CCN2C(=O)N(C3CCCCC3)C[C@H]2C1	77266351	UOMUIRXTGMZOOC-GFCCVEGCSA-N	301.412	0.701	0	40	DCAB	biogenic,in-vitro
COc1cc(N2C[C@@H](C(=O)NC3CC3)C[C@H]3OCC[C@H]32)ncn1	96041249	IOGWTMZWQKTJMR-CYZMBNFOSA-N	318.377	0.748	0	40	DCAB	
CN(C)C(=O)Cn1cc2c(n1)[C@@H](CNCc1ccco1)OCC2	96059725	DUHYUDPMLRNTJD-CQSZACIVSA-N	318.377	0.968	0	40	DCAB	
COC(=O)CCC(=O)N1C[C@@H]2CN(Cc3ccc[nH]3)C[C@H]2C1	96080933	KQCLUGXKMPZQQX-STQMWFEESA-N	305.378	0.858	0	40	DCAB	
CS(=O)(=O)N1CCC(S(=O)(=O)Cc2ccco2)CC1	96099543	YBHRRNVNGOOIDZ-UHFFFAOYSA-N	307.393	0.618	0	40	DCAB	
CN(C)c1ncc(CNC(=O)N2CCOC[C@@H]2C2CC2)n1C	96485527	KSOFRGVNZRMYMT-CYBMUJFWSA-N	307.398	0.807	0	40	DCAB	
CS(=O)(=O)N1CCN(c2noc(-c3ccccc3)n2)CC1	97096533	SZYNKECUVCXUAT-UHFFFAOYSA-N	308.363	0.818	0	40	DCAB	
COc1ccc(-n2c(=O)[nH]c(C(=O)O)c(CN(C)C)c2=O)cc1	222671500	WGKOPTZFDCSDTJ-UHFFFAOYSA-N	319.317	0.294	0	40	DCAB	
O=C1NC(=O)[C@@H]2[C@@H]1[C@@H]1CCCCN1[C@@]21C(=O)Nc2ccccc21	227189898	RIMRKBFTWVRAFJ-NEULZYRMSA-N	311.341	0.591	0	40	DCAB	
CCn1cc(CN2CC3(C2)[C@H](COC)CCS3(=O)=O)cn1	249686046	GKBCKWYUVVWEGO-ZDUSSCGKSA-N	313.423	0.539	0	40	DCAB	
Cc1nc(N)cc([C@@H]2CCCN2C(=O)Cc2nonc2C)n1	257331593	XTNJZCNESNMJLE-LBPRGKRZSA-N	302.338	0.965	0	40	DCAB	
Cc1ccc(CN2C[C@@H](O)[C@H](NC(=O)c3cnccn3)C2)cn1	257339515	ZCBCNWIHLQPKHO-HUUCEWRRSA-N	313.361	0.155	0	40	DCAB	
CCOc1cc(/C=C2/NC(=O)NC2=O)ccc1OCC(=O)OC	408917305	QTLIMMPSZHNNRR-UXBLZVDNSA-N	320.301	0.817	0	40	DCAB	
CC(C)n1cc(S(=O)(=O)N2CCO[C@@H](CC(=O)O)C2)cn1	570925743	HCTPBTZWWKLOQT-JTQLQIEISA-N	317.367	0.328	0	40	DCAB	
Cn1cc(S(=O)(=O)NCc2nccnc2-c2ccoc2)cn1	575621357	VSHILNACHRYXSY-UHFFFAOYSA-N	319.346	0.949	0	40	DCAB	
O=C(C1CC(O)C1)N1CCc2ncnc(N3CCCC3)c2CC1	585110483	GEUBKNCOUPKNSF-UHFFFAOYSA-N	316.405	0.775	0	40	DCAB	
CO[C@@H]1CCN(C(=O)c2cnc(C(C)C)nc2)C[C@H]1CC(N)=O	585276853	RWACAIGLYCGUOO-DGCLKSJQSA-N	320.393	0.953	0	40	DCAB	
O[C@H]1[C@H](NC2COC2)[C@H]2CO[C@H](O2)[C@@H]1n1cnc2ccccc21	1534639792	DVGNYZOIFSZLFO-DGXTUMSLSA-N	317.345	0.050	0	40	DCAB	
CN(C)C(=O)C1(CNC(=O)c2cc(C(=O)O)n[nH]2)CCCC1	1573983635	WMXUKXNSUQMWCI-UHFFFAOYSA-N	308.338	0.486	0	40	DCAB	
O=C(NC1CCC1)[C@@H]1CCc2c(C(=O)N3CC(F)C3)ncn2C1	2055716049	UDYJYYMCPAUCMT-SNVBAGLBSA-N	320.368	0.908	0	40	DCAB	
Cn1nc(C(=O)OCC(=O)NC2CC2)c2ccccc2c1=O	3361684	GYEGTVLHKYHCMY-UHFFFAOYSA-N	301.302	0.369	0	40	DCAB	
C1COCCOCCOCCOCCOCCOCCO1	5134290	XKEHLMZHBXCJGZ-UHFFFAOYSA-N	308.371	0.116	0	40	DCAB	
CCOC(=O)C1CCN(CC(=O)NC(=O)NCC(C)C)CC1	7812073	XOQTYQPTUOETGV-UHFFFAOYSA-N	313.398	0.743	0	40	DCAB	
CCNC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1	8326572	HGSHWKYQLQJKJB-UHFFFAOYSA-N	303.409	0.784	0	40	DCAB	
Cc1c(C(=O)O)sc2nc(CN3CCOCC3)[nH]c(=O)c12	9592702	NYUMVODRHGCRAD-UHFFFAOYSA-N	309.347	0.823	0	40	DCAB	
CC(C)=C1N=C2NC(=O)C[C@@H](C(=O)NCc3ccccc3)N2N1	10153015	WCBMDPYZTNBDBF-LBPRGKRZSA-N	313.361	0.619	0	40	DCAB	
O=C(NCc1ccccn1)C1=CN2CCS(=O)(=O)N=C2C=C1	12516714	CJGUQZHJBBFKCM-UHFFFAOYSA-N	318.358	0.195	0	40	DCAB	
CN(C)C1=N[C@](NCc2ccccc2)(N(C)C)OC(N(C)C)=N1	19319143	IBDKETAUYNAJSL-MRXNPFEDSA-N	318.425	0.815	0	40	DCAB	
Cn1nnnc1-c1cccc(NC(=O)CNC(=O)C(C)(C)C)c1	21129814	OXFPTXXDWKVWAK-UHFFFAOYSA-N	316.365	0.978	0	40	DCAB	
CC(C)CCNC(=O)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1	28097522	YFWCGDGJNXHNPP-NEPJUHHUSA-N	316.423	0.184	0	40	DCAB	
CS(=O)(=O)N1CCC(NC(=O)c2ccc3c(c2)CCO3)CC1	29825355	CCRWDEJDTVKHGG-UHFFFAOYSA-N	324.402	0.775	0	40	DCAB	
CC(C)CN(CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)C(C)C	31582045	JPIFFEVOTNZBNS-UHFFFAOYSA-N	310.398	0.215	0	40	DCAB	
O=C(NCCN1CCCCC1)c1ccc(-n2cnnn2)cc1	35313977	NFFWLHOVSAODLK-UHFFFAOYSA-N	300.366	0.878	0	40	DCAB	
CCOC(=O)[C@@H](O)c1cc(OCOC)c(O)c2c1OCO2	38207472	HVXSQJJANFLGAW-VIFPVBQESA-N	300.263	0.700	0	40	DCAB	
COC(=O)CCNC(=O)C(=O)Nc1cc(Cl)ccc1O	40287525	BTPAOEHXZYDWKY-UHFFFAOYSA-N	300.698	0.663	0	40	DCAB	
O=C(NCc1nc2ccccc2[nH]1)N[C@H]1CCS(=O)(=O)C1	42872205	OACFNVZSIIPZNZ-VIFPVBQESA-N	308.363	0.549	0	40	DCAB	
Cc1ccc(C(=O)NNC=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	47080880	AGLRBWPKGHHEHO-UHFFFAOYSA-N	316.317	0.164	0	40	DCAB	
CC(=O)N1CCC[C@@H]1C(=O)NCCOc1ccc2c(c1)OCO2	48534684	NYTZGLPOZNEYMS-CYBMUJFWSA-N	320.345	0.921	0	40	DCAB	
C[C@@H](C(=O)O)N(C)S(=O)(=O)c1ccc2c(c1)oc(=O)n2C	54053842	MNXLTKMEYDBLLJ-ZETCQYMHSA-N	314.319	0.225	0	40	DCAB	
CCOC(=O)[C@H](C)N1CCN(CC(=O)Nc2cc(C)on2)CC1	58014207	IWDVRPYETBCKHS-LBPRGKRZSA-N	324.381	0.491	0	40	DCAB	
NC(=O)NC(=O)CN1CCCN(Cc2ccccc2F)CC1	58229761	YFDCXDZHHJVQJL-UHFFFAOYSA-N	308.357	0.528	0	40	DCAB	
CC(C)(C)NC(=O)CNC(=O)c1ccc2c(c1)NC(=O)CO2	61546782	LOXLBRYIRQGSMR-UHFFFAOYSA-N	305.334	0.662	0	40	DCAB	
CCn1cnnc1CNC(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1	65605981	KRHXQGYROKXPNH-MRVPVSSYSA-N	319.287	0.325	0	40	DCAB	
O=C(NS(=O)(=O)c1cccnc1)c1cccc2c1OCCO2	65644115	FAOHIMXGEYTDHV-UHFFFAOYSA-N	320.326	0.972	0	40	DCAB	
CC[C@H]1CN(Cc2nc(CCOC)no2)CCN1C[C@@H](C)O	72279822	WGAMWMKEWXIOPE-OLZOCXBDSA-N	312.414	0.536	0	40	DCAB	
O=C(Nc1nnc(C2CC2)s1)N1CCN2C(=O)NC[C@H]2C1	75106499	NQHDMUZPFGHADW-QMMMGPOBSA-N	308.367	0.657	0	40	DCAB	
C[C@H](O)CN1CCN(C(=O)c2ccnc(-n3ccnc3)c2)CC1	75602941	INXDAPBHHMZOTB-ZDUSSCGKSA-N	315.377	0.406	0	40	DCAB	
CC(C)c1nc([C@@H]2CCCN2CCNS(C)(=O)=O)no1	75607038	OXOAPISXZHDOAM-JTQLQIEISA-N	302.400	0.879	0	40	DCAB	
CC(C)(C)c1n[nH]c([C@H]2CN(C(=O)[C@@H]3CCC(=O)N3)CCO2)n1	78890053	NZJUZBWGVDNBQR-VHSXEESVSA-N	321.381	0.281	0	40	DCAB	
CCN(C[C@@H]1CN([C@@H]2CCOC2=O)CCO1)c1cccnn1	84774587	ZAQRKRRRCJYRIO-CHWSQXEVSA-N	306.366	0.319	0	40	DCAB	
Cn1nc2n(c1=O)CCN(C(=O)c1ccc(-n3ccnc3)cc1)C2	95446883	KLFWVPBRPJLFLH-UHFFFAOYSA-N	324.344	0.424	0	40	DCAB	
CN(C)C(=O)COC[C@]12COC[C@H]1CN(Cc1cccnc1)C2	96108698	MUUIHVVQOOECIF-WBVHZDCISA-N	319.405	0.635	0	40	DCAB	
O=S(=O)(C1CC1)N1CCCn2nnc(Cn3ccnc3)c2C1	96259531	SFKZVBVTAFMDLB-UHFFFAOYSA-N	322.394	0.221	0	40	DCAB	
CC(C)(C)C(=O)COC(=O)CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	107324714	QWOTUHZISQDAQZ-DUBDDPSESA-N	319.357	0.952	0	40	DCAB	
CCc1nc(CN(C)[C@@H]2CCN([C@H](C)C(=O)N(C)C)C2)no1	108087698	HFMVXBUTIGHDGH-VXGBXAGGSA-N	309.414	0.615	0	40	DCAB	
CS(=O)(=O)N(CCCC(N)=O)c1ccc2c(c1)OCCO2	113964881	UXQBRLHPJRNWJB-UHFFFAOYSA-N	314.363	0.489	0	40	DCAB	
CCCCN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(C(C)C)C2)C1=O	225380747	DJGZIUVHOYHLRR-OLZOCXBDSA-N	309.410	0.053	0	40	DCAB	biogenic,in-vitro
COc1cc(=O)n(C)cc1C(=O)N1CCC(n2nccn2)CC1	238861021	KQVTXHNFPJFCKM-UHFFFAOYSA-N	317.349	0.463	0	40	DCAB	
O=C(c1ccncc1)N1CC(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)C1	238949864	WUAPFXPKOPKOAA-OKILXGFUSA-N	311.341	0.857	0	40	DCAB	
CS(=O)(=O)N1Cc2ccnn2[C@@H](CC(=O)NC2CCC2)C1	247554714	XAXGEPKCMURIII-LBPRGKRZSA-N	312.395	0.258	0	40	DCAB	
COC[C@]1(C(=O)O)[C@@H](c2ccc(OC)cc2)[C@H]1S(C)(=O)=O	252514997	FRWHWVDJRXDYJY-SCRDCRAPSA-N	314.359	0.923	0	40	DCAB	
O=C(NC1CCOCC1)[C@H]1CN(c2ccc(F)cc2)CCN1	257247542	IZKYONUFJHBWET-OAHLLOKOSA-N	307.369	0.899	0	40	DCAB	
CCN1C[C@@H](C)N(S(=O)(=O)CCCC(=O)OC)C[C@@H]1C	390835199	GLTKKUDFURPSKN-NWDGAFQWSA-N	306.428	0.684	0	40	DCAB	
O=C(C[C@@H]1C[C@H]2CN(C(=O)c3cc[nH]n3)C[C@H]2O1)N1CCC1	585109119	AFLNLEILXLMMCI-GMXVVIOVSA-N	304.350	0.262	0	40	DCAB	
O=C(c1cc2ccccc2[nH]1)N1C[C@@H](O)[C@H](N2CCOCC2)C1	585182235	IZIRLNWLFDUZQR-HZPDHXFCSA-N	315.373	0.685	0	40	DCAB	
Cc1cc(N(C)C)nc(CC2CCN([C@@H]3COC[C@H]3O)CC2)n1	607853348	SBVAGOHTMNBOMG-HUUCEWRRSA-N	320.437	0.865	0	40	DCAB	
Cn1c(N2CC(N3C[C@H]4CCC[C@H]4C3)C2)cc(=O)n(C)c1=O	2298032370	TUXHGSFDMGTIHH-TXEJJXNPSA-N	304.394	0.005	0	40	DCAB	
CCOC(=O)N1CCOCCN(C(=O)CC)CCOCC1	312798	AYPJXTGGAQKNGJ-UHFFFAOYSA-N	302.371	0.730	0	40	DCAB	
Nc1ccc(S(=O)(=O)n2cnc3c(S)ncnc32)cc1	6756557	UESHIERJRWAELR-UHFFFAOYSA-N	307.360	0.934	0	40	DCAB	
CS(=O)(=O)N1C[C@H]2O[C@H](C[C@H]2C(=O)NCc2ccccc2)C1	107265063	JTBPXULKUKZXRC-MGPQQGTHSA-N	324.402	0.352	0	40	DCAB	
Cn1c(=O)c2c(nc(S)n2CCc2ccccc2)n(C)c1=O	100887304	JGTHLCOLIDLJDZ-UHFFFAOYSA-N	316.386	0.965	0	40	DCAB	
CC(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2C)CC1	32401362	BDYXZLFJCMVCSG-UHFFFAOYSA-N	300.355	0.987	0	40	DCAB	
COC(=O)CCCCNC(=O)NCC(C)(C)N1CCOCC1	69245406	ZEEFDVRLYCKZOT-UHFFFAOYSA-N	315.414	0.740	0	40	DCAB	
O=C(Cn1ccccc1=O)NCCNC(=O)c1cccs1	46202111	VCBODAYSTQADOK-UHFFFAOYSA-N	305.359	0.456	0	40	DCAB	
CSCC[C@H](NC(N)=O)C(=O)NC[C@H]1Cc2ccccc2O1	46278904	ZBDYJECVEDJIQL-NEPJUHHUSA-N	323.418	0.896	0	40	DCAB	
Cc1cc(C)n(CCCNC(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@@H]2C(=O)O)n1	101614472	GXSOIEZNSLSJSW-FQUUOJAGSA-N	321.377	0.884	0	40	DCAB	
COCCn1nc(C(=O)Nc2ccc(N(C)C)nc2)ccc1=O	22327174	VLSJHBVDBMVTHH-UHFFFAOYSA-N	317.349	0.603	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CCCN(C(=O)Nc2cccnc2)C1	47565084	VATNECSOZJCPPO-NSHDSACASA-N	312.395	0.875	0	40	DCAB	
CC(C)CN1CCO[C@H](CNC(=O)NCCc2cnn(C)c2)C1	43820971	QNKMCTJDYIKDPW-OAHLLOKOSA-N	323.441	0.619	0	40	DCAB	
O=C(NC[C@H]1CCS(=O)(=O)C1)c1cc2ccccc2[nH]c1=O	44908023	IBCBGVKJNMLZHZ-SNVBAGLBSA-N	320.370	0.693	0	40	DCAB	
CCOC(=O)[C@@H](C)N1CCN(CC(=O)N2CCCCC2)CC1	67386630	VPTZCJXVHJAZKP-CQSZACIVSA-N	311.426	0.568	0	40	DCAB	
Cc1nccn1-c1cc(CNC(=O)[C@@H]2CCC(=O)NC2)ccn1	48238917	LOMQXXXDFDUFQU-CYBMUJFWSA-N	313.361	0.718	0	40	DCAB	
CCC(=O)Nc1ccc(O)c(C(=O)N[C@@H]2CCCNC2=O)c1	69337336	JQVVXTXOESQXRW-LLVKDONJSA-N	305.334	0.749	0	40	DCAB	
NC(=O)[C@H]1CCN(Cn2nc(-c3ccc(F)cc3)oc2=O)C1	62639998	OKGLFPOBTULLSC-JTQLQIEISA-N	306.297	0.407	0	40	DCAB	
COC[C@@H](O)CN(C)C(=O)NCc1nncn1-c1ccccc1	65417373	QPBHMDGZDOIXFF-ZDUSSCGKSA-N	319.365	0.416	0	40	DCAB	
COc1ccc([C@@H]2CCCN2CC(=O)N2CCNC(=O)C2)cc1	14043187	RPFGBBVXTWBUBH-HNNXBMFYSA-N	317.389	0.791	0	40	DCAB	
COc1cc2c(nn1)CCN([C@@H](C)C(=O)Nc1ncccn1)C2	84098630	MMBXJZAWQPVOLP-JTQLQIEISA-N	314.349	0.661	0	40	DCAB	
Cc1ccc(=O)n(CC(=O)N2CCC[C@@H]2c2noc(C)n2)n1	72299025	IIPFALPRXHWJIL-LLVKDONJSA-N	303.322	0.607	0	40	DCAB	
C[C@@]1([C@H]2CCCN(CC(=O)NCC3CCC3)C2)NC(=O)NC1=O	72300682	MOFZTVBUWLTVPQ-LRDDRELGSA-N	322.409	0.213	0	40	DCAB	
Cn1cc(S(=O)(=O)NC[C@@]2(O)CCCc3ccccc32)cn1	89756580	QXJIGVFWPJSUCP-HNNXBMFYSA-N	321.402	0.923	0	40	DCAB	
CC(C)(CO)N1CCN(S(=O)(=O)CC2CCOCC2)CC1	95461925	KJEXJHAPQDTCAL-UHFFFAOYSA-N	320.455	0.131	0	40	DCAB	
C[C@@H](C(=O)N(C)C1CC(O)C1)S(=O)(=O)c1ccc(F)cc1	95940295	LAFHXHTVAPWYNN-GCVQQVDUSA-N	315.366	0.970	0	40	DCAB	
COC(=O)[C@@H]1C[C@@H](O)CN1Cc1cnn(-c2ccccc2)c1	78641997	LHNNKIKXFUDPHY-CABCVRRESA-N	301.346	0.981	0	40	DCAB	
CN(C)c1cc(C(=O)N2CCC(c3nc(O)n[nH]3)CC2)ccn1	551932357	WKWBRKDHKDFODS-UHFFFAOYSA-N	316.365	0.991	0	40	DCAB	
CN1CCC[C@H]1CNC(=O)N[C@H]1CCO[C@@H]1c1nccn1C	548668422	LEMCAVFYZRFEDE-AVGNSLFASA-N	307.398	0.644	0	40	DCAB	
CCS(=O)(=O)NCCN1CCN(c2ccccc2F)CC1	38590862	HDKKDHOJYQHZDF-UHFFFAOYSA-N	315.414	0.887	0	40	DCAB	
Cn1ccnc1CN1C(=O)CO[C@H](c2ccc(N)cc2)[C@H]1CO	72321552	SEDVVXORQRYNGH-CZUORRHYSA-N	316.361	0.463	0	40	DCAB	biogenic,in-vitro
O=C(CCN1C(=O)CCC1=O)N1CCN(c2ccccc2)CC1	34615883	OEBKXCSBLANMJX-UHFFFAOYSA-N	315.373	0.874	0	40	DCAB	
COc1ccc(S(=O)(=O)N2[C@H]3CC[C@@H]2CNC(=O)C3)cc1	72341614	GYRVLRUPTYJHAV-WDEREUQCSA-N	310.375	0.737	0	40	DCAB	
CN(C)Cc1c(C(=O)O)[nH]c(=O)n(CCc2ccccc2)c1=O	222655308	JCLNXNIWRUZDBV-UHFFFAOYSA-N	317.345	0.539	0	40	DCAB	
O=C(NCCCO)[C@@H]1CCC(=O)N1Cc1ccc2c(c1)OCO2	223355349	AAWXTFIUFFXJNW-LBPRGKRZSA-N	320.345	0.405	0	40	DCAB	
CCOCC(=O)N1CCC2(CC1)COCCN2CCN(C)C	96226187	NXSFFUGYPOIBSH-UHFFFAOYSA-N	313.442	0.278	0	40	DCAB	
COCc1cc(=O)c(O)c([C@H](CC(=O)OC)c2cnn(C)c2)o1	96115082	RGUZGQUXIWBCSI-LLVKDONJSA-N	322.317	0.920	0	40	DCAB	biogenic
CCS(=O)(=O)N1CCOC[C@]2(C[C@H](CN(C)C)CO2)C1	96051961	LTSKRXLKDNVJON-OLZOCXBDSA-N	306.428	0.005	0	40	DCAB	
Cc1noc(C[C@H]2C[C@H]3CN(C(=O)c4ccnn4C)C[C@H]3O2)n1	96220529	BFALWJBCSGSVDT-DMDPSCGWSA-N	317.349	0.584	0	40	DCAB	
CCN(CC(=O)NC[C@H]1CCS(=O)(=O)C1)[C@H](C)C(C)C	248297954	YOONQVIQFPDLQN-CHWSQXEVSA-N	304.456	0.904	0	40	DCAB	
CN1CCN(C(=O)C2CCC(F)(F)CC2)C[C@@H](C(N)=O)C1	257312915	UQEJRENUCAUQIF-NSHDSACASA-N	303.353	0.687	0	40	DCAB	
COC[C@]1(CC(=O)NCc2cnn(C)c2C)CCCN1C(C)=O	585281555	ZGMNCRAMVIWRCI-MRXNPFEDSA-N	322.409	0.762	0	40	DCAB	
CNC(=O)CC[C@H]1[C@@H](OC)CCCN1C(=O)c1ccn(C)n1	585275289	CDBJCYRCBUQVEK-STQMWFEESA-N	308.382	0.566	0	40	DCAB	
COCc1ccc(C(=O)N(C)[C@@H]2CC[C@@H](C(N)=O)[C@@H]2O)cc1	585280634	MLTTVDIVXJAEQQ-MCIONIFRSA-N	306.362	0.530	0	40	DCAB	
COCCNC(=O)c1cn2c(n1)[C@@H](C)N(C(=O)CC1CC1)CC2	585096444	NWRCIECHEJATCO-LLVKDONJSA-N	320.393	0.963	0	40	DCAB	
CNC(=O)C[C@H]1CN(C(=O)c2ccc(OC)nc2)C[C@@H]1OC	585277274	LUHANYHOLCLFLX-RYUDHWBXSA-N	307.350	0.313	0	40	DCAB	
CNC(=O)C[C@]1(COC)CCCN1C(=O)c1ncc(NC)cn1	585275873	AQTDNTGZTFFHAU-HNNXBMFYSA-N	321.381	0.276	0	40	DCAB	
Cc1nnc2n1CCN(C(=O)Cc1cnn(-c3ccccc3)n1)C2	69453516	JRSSURDPAUKCEM-UHFFFAOYSA-N	323.360	0.752	0	40	DCAB	
Cc1nc(NC(=O)[C@H](C)N2CCN(CCO)CC2)sc1C	69951731	ORTKOHOXPVVPLW-NSHDSACASA-N	312.439	0.697	0	40	DCAB	
CS(=O)(=O)c1ccc(C(=O)N2CCC[C@H](n3cncn3)C2)o1	72281819	TZBYSEXJQCNIFF-JTQLQIEISA-N	324.362	0.752	0	40	DCAB	
O=C(O)Cn1cc(C(=O)O)c2nn(-c3ccccc3)c(=O)c-2c1	20530565	WXMZZDZYWDMHRB-UHFFFAOYSA-N	313.269	0.922	0	40	DCAB	
CN(CC(=O)N1CCOCC1)S(=O)(=O)c1cccs1	5938364	QTUWPWWFYCKBPV-UHFFFAOYSA-N	304.393	0.227	0	40	DCAB	
C[C@H]1COCCCCC2(CCNCC2)C(=O)N[C@@H](C)C(=O)N1	2037905502	SABRICAPOVSIDY-STQMWFEESA-N	311.426	0.566	0	40	DCAB	
CCOC[C@@H]1CN(C(=O)[C@@H]2[C@H]3COC[C@H]32)Cc2cn(C)nc21	1565549853	HAKOUOBBBPMUEF-IGQOVBAYSA-N	305.378	0.775	0	40	DCAB	
CC(=O)c1cc(C(=O)N2C[C@@H]3OCCN(CC4CC4)[C@@H]3C2)n[nH]1	1565552653	RFOKTKXWSKDULO-CABCVRRESA-N	318.377	0.548	0	40	DCAB	
O=C(CCn1c(=O)[nH]c2ccccc2c1=O)NCc1ccco1	424160	PZWHYDLARZAJAY-UHFFFAOYSA-N	313.313	0.989	0	40	DCAB	
CSc1ccc([C@@H]2NC(=O)NC3=C2C(=O)N(CCO)C3)cc1	12347128	OXWPLWFBOHWIFB-ZDUSSCGKSA-N	319.386	0.851	0	40	DCAB	
Cc1ccc2nonc2c1S(=O)(=O)NCc1cnn(C)c1	32579221	IHZITOCKYKXUJW-UHFFFAOYSA-N	307.335	0.743	0	40	DCAB	
Cc1c(Cl)c(C(=O)N[C@@H](C)CN2CCOCC2)nn1C	22238448	PEHYFXPAFXLCIM-VIFPVBQESA-N	300.790	0.832	0	40	DCAB	
C[C@H]1CN(C[C@@H](O)Cn2cnc3sccc3c2=O)C[C@@H](C)O1	106830538	GSTXRNABKYSWEI-GRYCIOLGSA-N	323.418	0.928	0	40	DCAB	
COCCNC(=O)CN(c1cccc(C)c1)S(C)(=O)=O	22273081	WHODULZUSUWJNA-UHFFFAOYSA-N	300.380	0.524	0	40	DCAB	
C[C@H]1NC(C(=O)Nc2cnn(C)c2)=NN(c2ccccc2)C1=O	25310204	FLHIWOHMRMUOGJ-SNVBAGLBSA-N	312.333	0.697	0	40	DCAB	
COc1cc(C(C)=O)ccc1OC[C@H](O)CN1CCN(C)CC1	25561566	XIQJJMDXZDBZSW-OAHLLOKOSA-N	322.405	0.885	0	40	DCAB	
C[C@H](C(=O)NC(=O)NC(C)(C)C)N1CCC2(CC1)OCCO2	26935279	ZIBCJSAYNZKESG-LLVKDONJSA-N	313.398	0.838	0	40	DCAB	
C[C@@H](CNC(=O)[C@@H](C)S(C)(=O)=O)N1CCc2ccccc21	44952179	SBHIWGXQICCJPH-NWDGAFQWSA-N	310.419	0.987	0	40	DCAB	
C[C@@H](OC(=O)c1ccccn1)C(=O)Nc1ncnc2nc[nH]c12	12863154	VUSZCOLIVNYJNX-MRVPVSSYSA-N	312.289	0.932	0	40	DCAB	
CS(=O)(=O)N[C@H]1CCCN(C(=O)Cc2ccccc2O)C1	69347553	YRLNLCXCKCKATH-LBPRGKRZSA-N	312.391	0.475	0	40	DCAB	
Cn1c(SCC(=O)N2CCNC2=O)nc2ccsc2c1=O	8327317	JJOCUHVUOMOZQX-UHFFFAOYSA-N	324.387	0.639	0	40	DCAB	
CC(C)[C@H](NC(=O)c1ccco1)C(=O)NC[C@@H]1CN(C)CCO1	65516805	LOUDNTMDTKBLHW-OCCSQVGLSA-N	323.393	0.481	0	40	DCAB	
CN(C)C(=O)CNC(=O)[C@@H]1CCCCN1C(=O)OC(C)(C)C	67139618	AINSWYTVLXYPBN-NSHDSACASA-N	313.398	0.980	0	40	DCAB	
CCc1nc([C@H]2CCCN(S(=O)(=O)[C@@H]3CCOC3)C2)no1	69703536	KUHCNRVBHZPCTC-WDEREUQCSA-N	315.395	0.930	0	40	DCAB	
Cc1cn2c(n1)CC[C@@H](NS(=O)(=O)c1c(C)nn(C)c1C)C2	90168743	DUICLIVZXBLDJI-GFCCVEGCSA-N	323.422	0.835	0	40	DCAB	
C[C@H](C(N)=O)N(C)CC(=O)Nc1ccc(N2CCOCC2)cc1	7493748	MEKJSRIMNMMPIG-GFCCVEGCSA-N	320.393	0.267	0	40	DCAB	
COc1cc2[nH]c(O)c(C(=O)NCCCO)c(=O)c2cc1OC	9087960	VKZPLMVUWJOOMB-UHFFFAOYSA-N	322.317	0.363	0	40	DCAB	biogenic
COCc1ccccc1CNC(=O)CN1CC[C@@H](C(N)=O)C1	71812674	KBCIGGVNTRDWIF-CYBMUJFWSA-N	305.378	0.256	0	40	DCAB	
Cc1ccccc1[C@@H](CC(=O)NC(C)(C)C(N)=O)NC(N)=O	71824265	MULCOKIDTSOLQN-LLVKDONJSA-N	306.366	0.475	0	40	DCAB	
CN(C)C[C@@H]1CN(C[C@H](O)c2ccc3c(c2)OCO3)CCO1	71877057	STDUVQMYBDVGCD-KGLIPLIRSA-N	308.378	0.711	0	40	DCAB	
CC(C)(C)NC(=O)COc1ccc(CNCCNCCO)cc1	19691209	CKKZCQLMLYDSAM-UHFFFAOYSA-N	323.437	0.652	0	40	DCAB	
CN1CCO[C@H](CNCC(=O)NCCOc2ccccc2)C1	72267994	QAMMSTOICODLJO-OAHLLOKOSA-N	307.394	0.102	0	40	DCAB	
Cc1cc(C)n2cc(CN3CCc4nn(C)c(=O)cc4C3)nc2n1	76064762	KJJNZVQQOPFXLQ-UHFFFAOYSA-N	324.388	0.998	0	40	DCAB	
CC(C)c1nc(S(=O)(=O)NC(=O)[C@@H]2OCC[C@@H]2C)cn1C	408492934	AQFJTZANGNDBTH-GXSJLCMTSA-N	315.395	0.773	0	40	DCAB	
NC(=O)[C@H]1CCCN(CCn2cnc3sccc3c2=O)C1	32565386	KCURPLBLRILBNE-JTQLQIEISA-N	306.391	0.655	0	40	DCAB	
CNc1nccnc1[C@H]1CCCN1S(=O)(=O)c1cn(C)cn1	72364490	WCWYBILHNIRYAQ-SNVBAGLBSA-N	322.394	0.778	0	40	DCAB	
C[C@](O)(CNC(=O)C(=O)NC[C@@H]1CCCO1)c1cccs1	75155954	WZEZXATZZHFWJL-HZMBPMFUSA-N	312.391	0.367	0	40	DCAB	
COCCN1CCO[C@@H]2CN(C(=O)c3cnoc3C)CC[C@@H]2C1	96249605	ZZDMSCYALOXOHL-UKRRQHHQSA-N	323.393	0.792	0	40	DCAB	
O=S(=O)(C1CC1)N1CC[C@@H]2CN(c3ncccn3)CC[C@@H]21	96249200	VNGPFMFZNPHXNQ-YPMHNXCESA-N	308.407	0.869	0	40	DCAB	
COCCN1CCC2(CCN(Cc3cnn(C)c3)CC2)C1=O	96157755	QUFJOOGZAOUPDZ-UHFFFAOYSA-N	306.410	0.881	0	40	DCAB	
CCN(CCO)C(=O)CCNS(=O)(=O)c1ccc(F)cc1	98077188	SUIFKIXEGFVLFM-UHFFFAOYSA-N	318.370	0.335	0	40	DCAB	
NC(=O)N1CCC2(CC1)CN(C(=O)c1cccnc1)CCO2	96158965	IHAQGKAFXDTWBT-UHFFFAOYSA-N	304.350	0.467	0	40	DCAB	
CNC(=O)[C@]1(C)CN(C(=O)c2ccc3[nH]cnc3c2)CCO1	257300439	RUGLUTGTDSBDMI-HNNXBMFYSA-N	302.334	0.540	0	40	DCAB	
COCC(=O)N[C@@H]1CN(Cc2ccc(OC)cc2F)C[C@H]1O	257262597	LMANGQAHPPBXFI-ZIAGYGMSSA-N	312.341	0.142	0	40	DCAB	
CC(=O)N[C@H]1CC2(CCN(C(=O)C3CCC3)CC2)OC[C@]1(C)O	257290737	QECJPWZTGMCXAC-HOCLYGCPSA-N	324.421	0.824	0	40	DCAB	
CCc1cnc(C(=O)N2CCC[C@]2(COC)CC(=O)NC)nc1	585279502	ZVIUBFPPDGVAMV-MRXNPFEDSA-N	320.393	0.796	0	40	DCAB	
CNC(=O)C[C@@H]1CN(C(=O)c2ccn(C)n2)Cc2cccn2C1	585099080	ITKPGBAKRFOQQU-LBPRGKRZSA-N	315.377	0.630	0	40	DCAB	
CNC(=O)CC[C@H]1[C@@H](OC)CCCN1C(=O)Cn1cc(C)cn1	585276284	FWIBBYKMJMBUFK-KBPBESRZSA-N	322.409	0.724	0	40	DCAB	
NC(=O)C1CCN(CC(=O)Nc2nc3c(s2)CCC3)CC1	51200096	SMLLJYKZIYZUOL-UHFFFAOYSA-N	308.407	0.768	0	40	DCAB	
CC[C@H](C)[C@H](NC(=O)C1CCN(C(=O)[C@H](C)N)CC1)C(=O)O	12880167	PNYHQGAKHDCYEJ-NHCYSSNCSA-N	313.398	0.188	0	40	DCAB	biogenic
Cc1nc(CN2CCN(C(=O)Cc3ccccn3)CC2)no1	161994683	NLZDGTGOBVZODT-UHFFFAOYSA-N	301.350	0.660	0	40	DCAB	
CN(C)C[C@@]1(O)CCN(S(=O)(=O)c2ccccc2F)C1	257229892	FZWQEKDEBYUUBP-ZDUSSCGKSA-N	302.371	0.513	0	40	DCAB	
Cc1cnc(C(=O)N2CCO[C@@]3(CCCCN(C)C3=O)C2)cn1	2037985163	ZQUFUYZEVITIDV-INIZCTEOSA-N	318.377	0.639	0	40	DCAB	
CC(C)OCc1nn(C)c2c1CN(S(=O)(=O)N(C)C)CC2	2056223216	URINURGIHUTPDO-UHFFFAOYSA-N	316.427	0.510	0	40	DCAB	
COc1ccc(NC(=O)C[C@@H]2Cn3ncnc3NC2=O)cc1	40386471	RAZBQSMHMCKEHX-SECBINFHSA-N	301.306	0.884	0	40	DCAB	
Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@]1(O)CCOC1	179649651	ATOCQMOCMSAAPX-CQSZACIVSA-N	312.753	0.855	0	40	DCAB	
CCN(CC)C(=O)Cn1nc(C)c(S(=O)(=O)N(C)C)c1C	7782985	FMVRSKIETLRUJV-UHFFFAOYSA-N	316.427	0.619	0	40	DCAB	
CCn1c(SCCN2CCOCC2)nc2cnn(C)c2c1=O	36615185	JKEZZLKKUVMJNS-UHFFFAOYSA-N	323.422	0.574	0	40	DCAB	
NC(=O)[C@@H]1CN(C(=O)CN2CCSCC2)c2ccccc2O1	40540649	FBACFGNLNRGBPA-ZDUSSCGKSA-N	321.402	0.315	0	40	DCAB	
Cn1/c(=N\C(=O)c2cn(CC(N)=O)nn2)sc2ccccc21	101357542	FAEFZMXNHVEENU-FYWRMAATSA-N	316.346	0.058	0	40	DCAB	
O=c1c(NCCN2CCOCC2)c(NCc2ccccc2)c1=O	101658795	YJEJDNHLZOMHDK-UHFFFAOYSA-N	315.373	0.639	0	40	DCAB	
Cn1cccc1C(=O)NC(=O)COC(=O)c1ccc(O)cc1	2635898	YMPJKMATNWBQLT-UHFFFAOYSA-N	302.286	0.844	0	40	DCAB	
C[C@@H](CN1CCOCC1)NC(=O)c1cnc2ccccn2c1=O	47151270	ZBDCXTOWNQISRQ-LBPRGKRZSA-N	316.361	0.145	0	40	DCAB	
NC(=O)[C@@H]1CCN(C(=O)NCCc2ccc3c(c2)OCCO3)C1	43080485	FRPZJBVUHCLMMZ-GFCCVEGCSA-N	319.361	0.517	0	40	DCAB	
C[C@@H](CNS(=O)(=O)c1cccc(F)c1)N1CCOCC1	24682052	OGMFJXGDQGKGGR-NSHDSACASA-N	302.371	0.825	0	40	DCAB	
C[C@@H](C(=O)NCc1ccccc1Cn1cccn1)S(C)(=O)=O	44936410	IVDKXEVMVJTWAL-LBPRGKRZSA-N	321.402	0.981	0	40	DCAB	
CN(CC(=O)N1CCCC1)C(=O)c1ccc(-n2cccn2)nc1	58306251	AAQOJGBELMURSN-UHFFFAOYSA-N	313.361	0.962	0	40	DCAB	
COc1ncccc1C(=O)NCCCCN1CCN(C)CC1	58377602	OIPPPOKWLCEYTP-UHFFFAOYSA-N	306.410	0.848	0	40	DCAB	
COC(=O)N(C)CC(=O)N(C)Cc1cnn(-c2ccccc2)n1	48221017	TZVWLYAATQJHJN-UHFFFAOYSA-N	317.349	0.924	0	40	DCAB	
C[C@H]1CCCCN1C(=O)CCNC(=O)c1ccc(=O)n(C)c1	69348936	HNLNADKELSSZTE-LBPRGKRZSA-N	305.378	0.906	0	40	DCAB	
CCNC(=O)CNC(=O)[C@H]1CSCN1C(=O)CC(C)(C)C	69559861	DSQMSRSHDXGSPL-SNVBAGLBSA-N	315.439	0.576	0	40	DCAB	
Cn1c(=O)c2cc(C(=O)c3ccccc3O)cnc2n(C)c1=O	5938246	WQZXVKZLOVWYAU-UHFFFAOYSA-N	311.297	0.569	0	40	DCAB	
CS(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCC2)c(F)c1	67717953	VMFBAIZOVWWKOI-UHFFFAOYSA-N	322.383	0.982	0	40	DCAB	
CN1CC2(CCN(C(=O)C3CC3)CC2)c2nn(C)cc2C1=O	306126574	DZGAQCPSOFSDSP-UHFFFAOYSA-N	302.378	0.776	0	40	DCAB	
O=C(COc1ccccc1P(=O)(O)O)NC[C@@H]1CCCO1	9486318	CRYSMTUBZGNTHE-JTQLQIEISA-N	315.262	0.164	0	40	DCAB	
Cc1noc2ncc(C(=O)N3CCN(C[C@H](C)O)CC3)cc12	71871173	YXRDHOHXYDECOW-JTQLQIEISA-N	304.350	0.670	0	40	DCAB	
O=S(=O)(N1CCOCC1)N1CC[C@@H](Oc2cccnc2)C1	97015835	MOVNHQXTDXVKTI-CYBMUJFWSA-N	313.379	0.112	0	40	DCAB	
C[C@@H](C(=O)NC[C@@H](O)COc1ccc(F)c(F)c1)N(C)C	89496704	HNQHWTNQZIONNE-VHSXEESVSA-N	302.321	0.771	0	40	DCAB	
CNc1ccc([C@@H]2CN(S(=O)(=O)c3cn[nH]c3)CCO2)nc1	72388133	PIWROVLQDSZONT-ZDUSSCGKSA-N	323.378	0.609	0	40	DCAB	
C[C@H]1CN(CC(C)(C)O)CCN1C(=O)NCCc1ccnn1C	186658570	VGHKIHZOWRYJJI-ZDUSSCGKSA-N	323.441	0.449	0	40	DCAB	
COc1cc(C)n(CCNC(=O)c2snnc2C)c(=O)c1	225614302	CXGBYZLOQARTIG-UHFFFAOYSA-N	308.363	0.755	0	40	DCAB	
O=C([C@H]1CO[C@@H]2CN(Cc3ccncc3)C[C@@H]21)N1CCCO1	96216823	HSFDHTUBWCXTAN-QLFBSQMISA-N	303.362	0.692	0	40	DCAB	
Cn1ccc2ccnc(CC3CN(C(=O)Cn4cncn4)C3)c21	257322666	WGXWPONMOLQMOJ-UHFFFAOYSA-N	310.361	0.866	0	40	DCAB	
CC(=O)N1C[C@@H]2COCCN2C2(CN(CC3CCOCC3)C2)C1	604381836	QZCSTPOBJUFQLB-MRXNPFEDSA-N	323.437	0.030	0	40	DCAB	biogenic,in-vitro
COc1nc(CNC(=O)Cc2ccccc2OC)nc(OC)n1	575603228	AZAGJZWCOYMOHI-UHFFFAOYSA-N	318.333	0.756	0	40	DCAB	
Cc1nnc(NC(=S)N[C@@]2(C)CCS(=O)(=O)C2)s1	575421314	HUDDOYURYHOJIX-VIFPVBQESA-N	306.438	0.710	0	40	DCAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)Cn1cc(Cl)cn1	585288206	RKMZWLISESQTOU-WZRBSPASSA-N	317.773	0.424	0	40	DCAB	
CO[C@@H]1CCN(S(C)(=O)=O)C[C@H]1CC(=O)N1CCCC1	585274724	MQYMMIDEPGECHF-VXGBXAGGSA-N	304.412	0.295	0	40	DCAB	
O=C(O)[C@@H]1O[C@@H](Oc2cccc3ccccc23)[C@H](O)[C@H](O)[C@@H]1O	5260584	KEQWBZWOGRCILF-JTTNIQEDSA-N	320.297	0.111	0	40	DCAB	
CCOC(=O)CN1C(=O)[C@@H]2C[C@H](O)CN2C(=O)c2ccccc21	12902352	PCXIUDUAIJGXIX-GWCFXTLKSA-N	318.329	0.172	0	40	DCAB	biogenic
O=C(CN1C(=O)CSC1=O)Nc1ccc(O)c(C(=O)O)c1	16905315	RRDZMCJRGZFJAL-UHFFFAOYSA-N	310.287	0.724	0	40	DCAB	
COc1cc(C(=O)NC[C@@H]2COC[C@@H](OC)[C@H]2OC)ccn1	643585483	OZHMMSXTNFUPPJ-BZPMIXESSA-N	310.350	0.496	0	40	DCAB	
CCN(CC)CCNC(=O)c1c(O)nc2sccn2c1=O	16690020	RECAMHQAWJSGSS-UHFFFAOYSA-N	310.379	0.533	0	40	DCAB	
COC1CCN(C2CN(C(=O)c3cccn(C)c3=O)C2)CC1	575606688	RNSJFVSBYKEHOB-UHFFFAOYSA-N	305.378	0.321	0	40	DCAB	
CC(=O)N1CCC(O)(CN2CCC(c3nnco3)CC2)CC1	1848355198	DVOMZKGTDFRHFI-UHFFFAOYSA-N	308.382	0.622	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CCN(C)CC2)c(OC)c1	36386339	IFCOIFPLVRBJIL-UHFFFAOYSA-N	300.380	0.640	0	40	DCAB	
Cc1ccc(O[C@@H]2CCN(C(=O)Cn3ncccc3=O)C2)nc1	238935464	VLVGIDCTLZLBOP-CYBMUJFWSA-N	314.345	0.627	0	40	DCAB	
CNC(=O)[C@H]1C[C@]2(CO1)CN(c1nc(C)cc(C)n1)CCO2	1565541642	KEHAWQDMPNHGBJ-IUODEOHRSA-N	306.366	0.204	0	40	DCAB	
CCCS(=O)(=O)N1CCC[C@@](C(=O)NC)(n2cccn2)C1	2055772632	HOBQWJPHXKRDMO-CYBMUJFWSA-N	314.411	0.160	0	40	DCAB	
O[C@@H](CN[C@@H]1CCc2ncnn2C1)COCc1ccccc1	69875308	UIGORRLNQJHNBJ-CABCVRRESA-N	302.378	0.760	0	40	DCAB	
Nc1c(S(=O)(=O)O)ccc2c(S(=O)(=O)O)ccc(O)c12	1669732	NIPOUKRVMMODID-UHFFFAOYSA-N	319.316	0.621	0	40	DCAB	
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)O	2556664	PEEAINPHPNDNGE-JQWIXIFHSA-N	319.317	0.082	0	40	DCAB	endogenous,in-man
CCOC(=O)[C@@H]1CCCN(Cc2oc(CO)cc(=O)c2O)C1	21486713	VOCYSLHXAAGZNE-SNVBAGLBSA-N	311.334	0.613	0	40	DCAB	
NC(=O)[C@H]1CCN(C(=O)c2ccc(OCC(F)(F)F)nc2)C1	41132197	PTTPRFRXEBNUAY-VIFPVBQESA-N	317.267	0.970	0	40	DCAB	
Cc1ccc(C)c(S(=O)(=O)N[C@H](CCC(N)=O)C(=O)O)c1	2634449	BCXWYNWLIBJFMK-SNVBAGLBSA-N	314.363	0.300	0	40	DCAB	
O=C(Cc1csc(N2CCCC2=O)n1)NC[C@@H]1CCOC1	41372554	OOJZISQVJZUYQS-JTQLQIEISA-N	309.391	0.965	0	40	DCAB	
O=C1CC[C@@H](C(=O)NC[C@@H]2CCN(CCc3ccccc3)C2)N1	103133553	SJBXGCOMBFOESC-HOTGVXAUSA-N	315.417	0.946	0	40	DCAB	
COCCCNC(=O)c1nn(-c2ccc(C)cc2)nc1CO	8613423	UHDPNYSPZZYQPM-UHFFFAOYSA-N	304.350	0.834	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CCCN(C(=O)NCc2ccco2)C1	42840191	GPTJXFDTNVETCY-SNVBAGLBSA-N	301.368	0.503	0	40	DCAB	
C[C@H]1Cc2ccccc2N1CCNC(=O)C[C@@H]1NC(=O)NC1=O	108483541	UVTDQDTYCDZIRZ-JQWIXIFHSA-N	316.361	0.152	0	40	DCAB	
NC1=c2c(cc(=O)n3c2=N[C@@H]2C=CC=C[C@@H]23)CN1Cc1ccco1	57940734	QGXREZRGNJJXHS-KGLIPLIRSA-N	320.352	0.150	0	40	DCAB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O	100259214	NMZMQXTUEKXQKN-PHDVOYOTSA-N	324.336	0.516	0	40	DCAB	
C[C@@H](C(=O)NCCc1cccs1)N1CCN(CCO)CC1	58013780	WFEMYCMYMDLOCW-ZDUSSCGKSA-N	311.451	0.405	0	40	DCAB	
C[C@H]1Cc2ccccc2N1C(=O)CN[C@H]1C=CS(=O)(=O)C1	58163975	SZUWOVFFWVTLJS-AAEUAGOBSA-N	306.387	0.865	0	40	DCAB	
O=C(OCc1ccoc1)C1=CN2CCS(=O)(=O)N=C2C=C1	58265323	XTTSVXIGHVSPJW-UHFFFAOYSA-N	308.315	0.820	0	40	DCAB	
CCN(CC)S(=O)(=O)N[C@@H](C)C(=O)N1CCCC[C@H]1C	58268652	MEHUNOUWGACVQE-NEPJUHHUSA-N	305.444	0.952	0	40	DCAB	
C[C@H](CNC(=O)c1nc(S(C)(=O)=O)n2ccccc12)N(C)C	58306362	ZODINWVKBINNMN-SNVBAGLBSA-N	324.406	0.418	0	40	DCAB	
O=C(NCCCn1cncn1)N[C@@H]1c2ccccc2C[C@@H]1O	48287376	YADANARFFAXUTF-UONOGXRCSA-N	301.350	0.626	0	40	DCAB	
CCN1C[C@H](C(=O)NCc2ccc(-n3cncn3)nc2)CC1=O	48264264	MFBPQNLYAHKGKQ-GFCCVEGCSA-N	314.349	0.147	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CCCN(C(=O)CC[C@H]2CCCO2)C1	29202373	RMXQKGNYVKDNHY-VXGBXAGGSA-N	304.412	0.486	0	40	DCAB	
Cc1c(CC(=O)N2CCNC(=O)C2)c(=O)oc2cc(O)ccc12	12900291	DKQSJHCPWOGQBA-UHFFFAOYSA-N	316.313	0.308	0	40	DCAB	biogenic
C[C@@]1(NC(=O)CCNC(=O)c2ccccc2)CCS(=O)(=O)C1	12904924	NWTHUMLKURGWTE-OAHLLOKOSA-N	324.402	0.500	0	40	DCAB	
CCNC(=O)CN1C(=O)N[C@](C)(c2cc(F)ccc2F)C1=O	12916909	NFQBNHNSSFKAGB-CQSZACIVSA-N	311.288	0.868	0	40	DCAB	
CCN1CCc2ncnc(N(C)CC(=O)NCCOC)c2C1	65584947	CGZSRWXYFVMIQG-UHFFFAOYSA-N	307.398	0.053	0	40	DCAB	
COC(=O)[C@@H]1C[C@@H](O)CN1CC(=O)Nc1ccccc1C(C)=O	71892899	PXPUZKVVXLTHJB-RISCZKNCSA-N	320.345	0.436	0	40	DCAB	
CN1C(=O)c2cccc3c(N)c(S(=O)(=O)O)cc(c23)C1=O	4836812	TWYFYMSPRMAKNI-UHFFFAOYSA-N	306.299	0.895	0	40	DCAB	
Cc1cccc(CN2CCN([C@H]3CS(=O)(=O)C[C@@H]3O)CC2)c1	22090861	PLUDNYGWQNDGBG-HOTGVXAUSA-N	324.446	0.271	0	40	DCAB	
C[C@@H]1CN(C(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)CCO1	96142814	IGDYNPCAJBQBTM-DOMZBBRYSA-N	317.389	0.146	0	40	DCAB	
CN(C)[C@H](CNC(=O)c1cnc2nc(O)[nH]c(=O)c2c1)C1CC1	80402610	PNYJLLPSXHYIGC-LLVKDONJSA-N	317.349	0.094	0	40	DCAB	
Cc1nc(C[C@H]2CCCN(c3ccc(C(N)=O)nn3)C2)no1	97047794	VUUBQCVJSYESAP-SNVBAGLBSA-N	302.338	0.726	0	40	DCAB	
C[C@H](NC(=O)N[C@@H]1CC(=O)N([C@H]2C[C@@H]2C)C1)c1cnn(C)c1	78996980	GCQMWQWCHFYTKK-DJIHRAIXSA-N	305.382	0.790	0	40	DCAB	
Cc1nccc(N2CCN(C(=O)c3ccc(C)[nH]c3=O)CC2)n1	97115761	LJUHZFJIIYUUMP-UHFFFAOYSA-N	313.361	0.744	0	40	DCAB	
CC(=O)NCCNC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1	65401530	LLVBIROMFWVPPP-LLVKDONJSA-N	323.780	0.945	0	40	DCAB	
COC(=O)C[C@@H]1C(=O)NCCN1CCC(=O)c1ccccc1	95992415	HRKWSJZKFDEXBK-CYBMUJFWSA-N	304.346	0.623	0	40	DCAB	
C[C@H]1CN(CC(=O)NC(C2CC2)C2CC2)CCN1C[C@@H](C)O	75129330	YMBKNRDJKVHOFV-QWHCGFSZSA-N	309.454	0.678	0	40	DCAB	
COc1ncc(Cl)c(N2CCN(c3nnc(C)n3C)CC2)n1	1548518459	CYDRFRYHBJCEJM-UHFFFAOYSA-N	323.788	0.902	0	40	DCAB	
O=C([C@@H](O)c1cccnc1)N1CCC[C@H]1c1ccc(O)nn1	530081514	YOFIZULUWHQIFK-JSGCOSHPSA-N	300.318	0.974	0	40	DCAB	
O=c1cccnn1CCNS(=O)(=O)/C=C\c1ccccc1	35595086	OATJBYAWWWSNPH-WQLSENKSSA-N	305.359	0.834	0	40	DCAB	
O=C(Cn1ccc2c(nnc3ccnn32)c1=O)Nc1cccnc1	79483727	ATXLTSSFGXWAGC-UHFFFAOYSA-N	321.300	0.473	0	40	DCAB	
COc1ccc(S(C)(=O)=O)cc1C(=O)N[C@H]1[C@@H]2CNC[C@@H]21	571282950	ATTPQVGHIZOKRS-PJXYFTJBSA-N	310.375	0.046	0	40	DCAB	
CN(C(=O)CN1CCOCC1)[C@@H]1CCCN(c2ccccn2)C1	257309565	UBKXGQVPLVMDCG-OAHLLOKOSA-N	318.421	0.841	0	40	DCAB	
COc1ccccc1CCNC(=O)[C@@H]1CN(C(C)=O)CCN1	257210388	BUKMYEAIPGIYAN-AWEZNQCLSA-N	305.378	0.174	0	40	DCAB	
CNC(=O)[C@@H]1COC2(CN(CC3CCC3)C2)CN1CC1CC1	585109507	VCZMAWHYUPZSMK-HNNXBMFYSA-N	307.438	0.698	0	40	DCAB	
COc1cccc(CCC(=O)NC[C@@H]2COC[C@@H](OC)[C@H]2O)c1	585284363	HLNXCLCDXXJAAT-UNEWFSDZSA-N	323.389	0.766	0	40	DCAB	
CNC(=O)NC(=O)[C@@H](C)N1CCN(c2ccccc2F)CC1	57289947	OAVVZGAATRCYHC-LLVKDONJSA-N	308.357	0.792	0	40	DCAB	
O=C(CC1CCCC1)N1CCN(c2ccc3nnnn3n2)CC1	29529138	PNWPPLYTWKCDER-UHFFFAOYSA-N	315.381	0.748	0	40	DCAB	
CN1CCCC[C@]2(CN(C(=O)Cc3cccnc3)CCO2)C1=O	2037978424	VSNYIPZOPKPEGM-KRWDZBQOSA-N	317.389	0.864	0	40	DCAB	
CCOc1ccc(NC(=O)CCn2ccc(=O)[nH]c2=O)cc1	11905166	CHFNEIBQYGUGEA-UHFFFAOYSA-N	303.318	0.964	0	40	DCAB	
COC(=O)c1ccc(OC[C@H](O)CN2C(=O)CN(C)C2=O)cc1	40477392	VYSNJPZYZJVZLA-LLVKDONJSA-N	322.317	0.107	0	40	DCAB	
Cn1ncc2c(=O)n(C[C@H](O)COc3ccccc3F)cnc21	40490205	AVIUMTCTFKZVPY-JTQLQIEISA-N	318.308	0.709	0	40	DCAB	
CN(Cc1cnn(C)c1)C(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O	102181233	STWKXGDRMHFMFH-CHWSQXEVSA-N	316.361	0.330	0	40	DCAB	
CCS(=O)(=O)N1CCC(C(=O)Nc2ccn(C)n2)CC1	21631093	IXCUOSBMRJYCTO-UHFFFAOYSA-N	300.384	0.420	0	40	DCAB	
Cc1ccc(CC(=O)N2CCN([C@H]3CCC[C@@H]3O)CC2)cn1	78788582	MNOAHQQMJCDZOZ-HOTGVXAUSA-N	303.406	0.990	0	40	DCAB	
CN(Cc1cnn(C)c1)C(=O)CN1C(=O)N[C@@](C)(C2CC2)C1=O	25046688	ARSWBSDEXWUUCP-HNNXBMFYSA-N	319.365	0.099	0	40	DCAB	
COc1ccc(CCNC(=O)[C@@H](C)N2CC[C@H](C(N)=O)C2)cc1	48037741	KMYBPKHNDOFTBA-OCCSQVGLSA-N	319.405	0.550	0	40	DCAB	
C[C@@H]1CN(C[C@@H](O)Cn2c(CO)nc3ccccc32)C[C@@H](C)O1	106830500	CVRLBQKPQXKUMD-MGPQQGTHSA-N	319.405	0.999	0	40	DCAB	
CN(C)S(=O)(=O)c1cccc(C(=O)NC2=NCCS2)c1	3415158	BIZHSSFMDMWBEF-UHFFFAOYSA-N	313.404	0.770	0	40	DCAB	
Cc1cccc(C(=O)NCc2nnc(SCC(N)=O)n2C)c1	409170984	XTLBPOWWBGPACP-UHFFFAOYSA-N	319.390	0.631	0	40	DCAB	
CN(C)C(=O)CNC(=O)[C@H](c1ccccc1)N1CCSCC1	65538425	BRJUXKOSYVAICK-HNNXBMFYSA-N	321.446	0.981	0	40	DCAB	
C[C@]1(c2ccc(F)cc2)NC(=O)N(CN2CCOCC2)C1=O	14139758	XWAXOKRGVGKMAY-OAHLLOKOSA-N	307.325	0.882	0	40	DCAB	
CN1CCN(C(=O)c2cc3c(n2C)CCc2cn(C)nc2-3)CC1	306141093	VLDDQYXQHFFYDC-UHFFFAOYSA-N	313.405	0.912	0	40	DCAB	
COCCCNC(=O)C1CCN(c2ncnc3[nH]cnc23)CC1	9060104	WQQGLUFDQBBGGS-UHFFFAOYSA-N	318.381	0.722	0	40	DCAB	
CCc1nnc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)s1	7347212	PYSUPGZVFPAKKJ-UHFFFAOYSA-N	323.378	0.904	0	40	DCAB	
CCNC(=O)N1CCN(C(=O)[C@H](C(C)C)N2CCCC2)CC1	68238596	VGRYLEUHBGGRQG-AWEZNQCLSA-N	310.442	0.981	0	40	DCAB	
O=C(CCNC(=O)N1CC[C@@](O)(C(F)(F)F)C1)N1CCCC1	81471999	IYZMAOBFTZLWQF-LBPRGKRZSA-N	323.315	0.708	0	40	DCAB	
CNC(=O)NC(=O)CN(C)[C@H]1CCN(c2ccccc2F)C1=O	71900640	BLYSEMLJCJFNRC-LBPRGKRZSA-N	322.340	0.318	0	40	DCAB	
COc1ccnc(N2CCN(C(=O)Cn3cccn3)CC2)n1	69323939	MJPBQJTYRFNERB-UHFFFAOYSA-N	302.338	0.031	0	40	DCAB	
Cc1nc(C)n(C[C@@H]2CCCN2C[C@H](O)Cn2cccn2)n1	69521342	GVDBLGYOFHHGLO-GJZGRUSLSA-N	304.398	0.617	0	40	DCAB	
CCN1C[C@H](C(=O)N(C)CC(=O)Nc2cccc(C)n2)CC1=O	69566948	QPFNXMGMZXYDII-GFCCVEGCSA-N	318.377	0.655	0	40	DCAB	
O=C(CCNCC(F)(F)F)N1CCC[C@@H](n2cncn2)C1	72253238	MPQWQZKHSQMDEP-SNVBAGLBSA-N	305.304	0.984	0	40	DCAB	
CC[C@H]1CN(C(=O)C2(C(=O)NC)CC2)C[C@H]1N1CCOCC1	84735662	BFKWUGSFDXXAGZ-QWHCGFSZSA-N	309.410	0.082	0	40	DCAB	
CCc1cn(C[C@H](NC2CCCCC2)C(=O)O)c(=O)[nH]c1=O	67896129	DREHZZMYIRLXDD-LBPRGKRZSA-N	309.366	0.475	0	40	DCAB	biogenic,in-vitro
CC(C)(O)CN1CCN(Cn2cc(Br)cn2)CC1	89761702	NWPZTLHPGJQMGX-UHFFFAOYSA-N	317.231	0.992	0	40	DCAB	
C[C@H](Cn1cccn1)NC(=O)N(C)[C@@H]1CCS(=O)(=O)C1	89904338	YKDBUIQSDMOUOW-GHMZBOCLSA-N	300.384	0.100	0	40	DCAB	
O=C(c1ccno1)N1C[C@@H]2OCC(=O)N(c3ccccc3)[C@@H]2C1	67897406	UQLTUEWWOIJKFL-OCCSQVGLSA-N	313.313	0.931	0	40	DCAB	biogenic,in-vitro
C[C@@]1(C(=O)N2CCOCC2)CN(CC2CCOCC2)CCO1	72379828	QXMZEDRJMHIVIE-INIZCTEOSA-N	312.410	0.363	0	40	DCAB	
Cc1ccccc1N1C(=O)C[C@@H](N2CCN(CCO)CC2)C1=O	36634049	GLZJNEDKMSKHEP-OAHLLOKOSA-N	317.389	0.237	0	40	DCAB	
CCCc1nc(C[S@](=O)[C@H](C)C(=O)NCCCOC)no1	79324608	IIUZSPTUPDCPHY-LADRHHBVSA-N	317.411	0.812	0	40	DCAB	
CCNC(=O)[C@@H](C)NS(=O)(=O)CCOCC1CCCC1	416377698	XYHKPMZIQRKHFU-LLVKDONJSA-N	306.428	0.637	0	40	DCAB	
CN1CCN(CCCNC2CN(C(=O)OC(C)(C)C)C2)CC1	89212482	IJEBAQYWLMBEGQ-UHFFFAOYSA-N	312.458	0.833	0	40	DCAB	
CCCNC(=O)c1ncn2c1CNS(=O)(=O)c1ccccc1-2	96266077	BZQLXVXIPTZDKA-UHFFFAOYSA-N	320.374	0.804	0	40	DCAB	
COCCNC(=O)[C@@H]1CN(c2ncc(F)cn2)C[C@H]2OCC[C@H]21	97953388	WYIGRBOVHOZZNG-YNEHKIRRSA-N	324.356	0.220	0	40	DCAB	
CCOC(=O)N1CCc2nnc(N3CCC(N)CC3)cc2C1	96516129	MSFBUCALHSHXKT-UHFFFAOYSA-N	305.382	0.919	0	40	DCAB	
COC[C@H]1CC2(CCN(C(=O)CS(C)(=O)=O)CC2)CO1	96218341	XPZGLCBXXFXDMG-LLVKDONJSA-N	305.396	0.075	0	40	DCAB	
O=C(c1ccc2nccnc2c1)N1CC(N2C(=O)CNC2=O)C1	253473715	XLXVNBXHGNYLPP-UHFFFAOYSA-N	311.301	0.006	0	40	DCAB	
O=C(CCc1cccs1)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257220595	DLIGWPSOCAMLDT-ZIAGYGMSSA-N	310.419	0.585	0	40	DCAB	
CN(C)C(=O)C1(CCCc2cnccn2)CCN(CCO)CC1	257320662	VXVAFBHNVCNGII-UHFFFAOYSA-N	320.437	0.962	0	40	DCAB	
CCCn1ccc(C(=O)N2CCN(C)C[C@H](C(=O)NC)C2)n1	257252032	JTHJRQYVAMEKDL-LBPRGKRZSA-N	307.398	0.043	0	40	DCAB	
CCOC[C@H]1CN(C)C2(C1)CN(C(=O)c1cc(O)ncn1)C2	585093778	FPYXTSHOHMOAPC-LLVKDONJSA-N	306.366	0.365	0	40	DCAB	
CN(C)S(=O)(=O)NC1CCN(C(=O)OC(C)(C)C)CC1	49442881	WVZCJXUMHQBHRI-UHFFFAOYSA-N	307.416	0.782	0	40	DCAB	
CS(=O)(=O)N1C[C@@H]2OCC(=O)N(CC3CCCCC3)[C@@H]2C1	1772595162	KTBDXXMSWNTYOZ-OLZOCXBDSA-N	316.423	0.438	0	40	DCAB	
O=C1CC(=O)NC(NN2C(=O)CS[C@H]2c2ccccc2)=N1	5838621	BRFYTHSKZGPAPK-LBPRGKRZSA-N	304.331	0.168	0	40	DCAB	
CCS(=O)(=O)N1CC=C[C@H]1C(=O)NCCc1ccccc1	12182549	DZIVREJZKOUMJS-AWEZNQCLSA-N	308.403	0.935	0	40	DCAB	
O=C(/C=C/c1cccc(Br)c1)NC[C@@H](O)CO	1605868	YJVWNLQLTQRMHA-SGUJLRQBSA-N	300.152	0.932	0	40	DCAB	
CN(C)c1ccc(O[C@H]2CCN(C(=O)Cn3cccn3)C2)nn1	225446675	RPJKKFVPGHYLBG-LBPRGKRZSA-N	316.365	0.419	0	40	DCAB	
COc1nc(CNC(=O)CCc2c(C)noc2C)nc(OC)n1	575604315	WJWHNRJTEMFLET-UHFFFAOYSA-N	321.337	0.743	0	40	DCAB	
CN1C(=O)[C@@H]2CN(c3cc(C(F)(F)F)ncn3)C[C@@H]2C1=O	1888834386	BXTPMZPMTQPJCV-KNVOCYPGSA-N	300.240	0.546	0	40	DCAB	
CCc1cc(N2CCN(S(C)(=O)=O)CC2)nc(C2CC2)n1	1888864277	FNVBXPRLMRIRAF-UHFFFAOYSA-N	310.423	0.998	0	40	DCAB	
O=C(NC1CC1)[C@@H]1CN(Cc2nnc(C(F)(F)F)o2)CCO1	1889077182	BSHOUTZDBGSAHM-QMMMGPOBSA-N	320.271	0.568	0	40	DCAB	
O=C1CC(C(=O)N2CC[C@@H]3C[C@]32C(=O)NC2CCC2)=CC=N1	2056225196	HDEOAZGKHYLWIV-BDJLRTHQSA-N	301.346	0.574	0	40	DCAB	
Cn1cc(N2C[C@@]3(CCN(C(=O)C4CC(O)C4)C3)CC2=O)cn1	1565543293	FOUYHWCQCSBBJS-TZDAIYRESA-N	318.377	0.146	0	40	DCAB	
Cn1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(=O)C2)n1	6925540	DPUWTMGHQPANSM-UHFFFAOYSA-N	319.346	0.209	0	40	DCAB	
Cc1ccccc1NC(=O)C[C@@H]1SC(NC(=N)N)=NC1=O	20028250	UKNCRVSKUOQLEF-VIFPVBQESA-N	305.363	0.805	0	40	DCAB	
O=C([C@@H]1C[C@@H](O)CN1)N1CCN(c2ccccc2Cl)CC1	20434642	NOJBWDBMIGUMBD-YPMHNXCESA-N	309.797	0.711	0	40	DCAB	
NC(=O)Cn1cc(C(=O)N2CCC[C@@H]2Cc2ccccc2)nn1	79399845	UJTZIBSHJDGQMC-CYBMUJFWSA-N	313.361	0.611	0	40	DCAB	
COc1cccc(C(=O)NN2C(=O)[C@@H]3[C@H]4C=C[C@@H](O4)[C@@H]3C2=O)c1	104567420	IGKRMRJBZRFISX-LPWJVIDDSA-N	314.297	0.278	0	40	DCAB	
C[C@H]1C[C@@H](C)CN(C(=O)[C@@H](C)S(=O)(=O)c2nncn2C)C1	47633150	KRDAWJXQCFOKID-OUAUKWLOSA-N	314.411	0.482	0	40	DCAB	
CC(=O)N[C@H](C(=O)OCc1cc(=O)n2ccsc2n1)C(C)C	23970645	ZXANDGFJSPVANX-LBPRGKRZSA-N	323.374	0.960	0	40	DCAB	
CCN1C(=O)C(=O)N(CC(=O)c2[nH]c(C)c(C(C)=O)c2C)C1=O	5230801	RUGJUZZZZZNVJE-UHFFFAOYSA-N	319.317	0.828	0	40	DCAB	
C[C@H]1CN(CCNC(=O)NCc2nnc3n2CCC3)C[C@H](C)O1	65440785	YOZDIRKLROSUCH-RYUDHWBXSA-N	322.413	0.133	0	40	DCAB	
Cc1cc(NC(=O)Cn2nnn(-c3ccccc3)c2=O)no1	15374261	XOODCHXHDOGDRI-UHFFFAOYSA-N	300.278	0.364	0	40	DCAB	
CS(=O)(=O)c1ccc2c(c1)N(CC(=O)NC(N)=O)CCC2	69434161	QKEXSKLVPLSBEZ-UHFFFAOYSA-N	311.363	0.038	0	40	DCAB	
C[C@@H](NC(=O)c1ccn(C)c(=O)c1)c1nnnn1-c1ccccc1	72285713	RGXFHHQDFSKYDO-LLVKDONJSA-N	324.344	0.852	0	40	DCAB	
CCCc1n[nH]c([C@H]2CN(CCCS(C)(=O)=O)CCO2)n1	76049166	GQFHYZBKRJHYAC-LLVKDONJSA-N	316.427	0.565	0	40	DCAB	
C[C@@H](C(=O)N[C@@H](c1ccccc1)c1nccn1C)n1cnnn1	524733335	ISZGUWLGGOJGJR-AAEUAGOBSA-N	311.349	0.873	0	40	DCAB	
Cc1nnc2c3ccccc3c(NC[C@](C)(O)C(=O)O)nn12	568516984	VRKBCYDLKQGHLA-AWEZNQCLSA-N	301.306	0.833	0	40	DCAB	
CCC(=O)N1CCc2nc(N3CCOCC3)nc(C)c2CC1	96254843	LEIFUGVRYDXRLJ-UHFFFAOYSA-N	304.394	0.959	0	40	DCAB	
CCN(C(=O)CCn1nc2ccccn2c1=O)[C@H](C)COC	95394676	KCESWQOHSGHSKI-GFCCVEGCSA-N	306.366	0.770	0	40	DCAB	
CN(C)C1CC2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)C1	96159212	KZZJABILLBPSSX-UHFFFAOYSA-N	312.439	0.915	0	40	DCAB	
O=C(c1cc[nH]n1)N1CCc2c(CNc3ncccn3)n[nH]c2C1	96084123	HQDUJNWTHXDNMO-UHFFFAOYSA-N	324.348	0.733	0	40	DCAB	
CN(C)C(=O)CN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1ccncc1	96056541	BXWFLSVZLNBJGM-HUUCEWRRSA-N	316.405	0.735	0	40	DCAB	
Cc1cccc(C(=O)N2CC[C@H](O)[C@@H](N3CCOCC3)CC2)n1	257288105	PSVXSANUKSQXOE-HOTGVXAUSA-N	319.405	0.688	0	40	DCAB	
CN(C)C(=O)[C@@]1(c2cnccn2)CCCN1Cc1ncc[nH]1	257340034	ZEFYNXJNAMLYGD-HNNXBMFYSA-N	300.366	0.779	0	40	DCAB	
CN(C[C@]1(O)CCN(c2ccccn2)C1)C(=O)c1cnn(C)c1	257305835	SRTIWBDOTSLYFO-MRXNPFEDSA-N	315.377	0.529	0	40	DCAB	
COc1ccc(-n2nc(C(=O)O)c(N3CCOCC3)n2)cc1	256047146	KTMBIKAJUDQDAV-UHFFFAOYSA-N	304.306	0.811	0	40	DCAB	
CN(CC(=O)N1CCC(C(=O)O)CC1)C(=O)[C@@H]1CCCCO1	261966528	SUXFQCYYGVDMFX-LBPRGKRZSA-N	312.366	0.337	0	40	DCAB	
O=C(c1cnn2cccnc12)N1CC[C@]2(CCCO2)C(=O)C1	585289898	WSFHFLUJBGHZBK-OAHLLOKOSA-N	300.318	0.694	0	40	DCAB	
Cn1cc(CCNC(=O)N2CCC[C@@H](c3nncn3C)C2)cn1	89755684	FIXRSYNSBHGGEV-CYBMUJFWSA-N	317.397	0.680	0	40	DCAB	
O=C(O)CN1C(=O)NC2(CCN(Cc3ccccc3)CC2)C1=O	11612461	SQVWAFNWFNAQLX-UHFFFAOYSA-N	317.345	0.658	0	40	DCAB	
O=C(O)[C@@H]1CCCN1C(=O)CNC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	100499810	KWZNLUFQUDQQJU-LZULQBLISA-N	322.405	0.735	0	40	DCAB	in-vitro
CNC(=O)C1(Nc2ccnn2C)CCN(Cc2cn[nH]c2)CC1	2055746503	PLSFANVMMTXDBU-UHFFFAOYSA-N	317.397	0.336	0	40	DCAB	
Nc1nc(OCc2ccccc2)ncc1C(=O)NCC(=O)O	1727437	PXWNQOBWKLZZGG-UHFFFAOYSA-N	302.290	0.452	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)NCCCn2cccn2)o1	30644235	SBBOYNDCISTGSV-UHFFFAOYSA-N	312.351	0.204	0	40	DCAB	
COC(=O)[C@@H](CC1CCCCC1)NC(=O)CN1CCOCC1	20389678	RAUQNWKKNCIUPN-CQSZACIVSA-N	312.410	0.947	0	40	DCAB	
CS(=O)(=O)NC[C@H]1CCCN(C(=O)CC[C@H]2CCCO2)C1	40542830	OUQYKMLKGFUOBF-CHWSQXEVSA-N	318.439	0.733	0	40	DCAB	
O=C(N1CCOCC1)C(F)(F)S(=O)(=O)Nc1ccccc1	533130	FDCOLCXTUSUHCK-UHFFFAOYSA-N	320.317	0.880	0	40	DCAB	
COC(=O)Cn1cnc2c(cnn2-c2ccc(OC)cc2)c1=O	1330734	CQGGRWOTPHIAKS-UHFFFAOYSA-N	314.301	0.764	0	40	DCAB	
O=C(NCCO)[C@@H](C(=O)c1ccccc1)n1ccccc1=O	4435597	CXWZWHVDSXRFGG-CQSZACIVSA-N	300.314	0.381	0	40	DCAB	
CC[C@H](C)[C@@H](NC(=O)CSc1nnc(N)s1)C(=O)OC	8066757	USOHNYXZPMRDRX-POYBYMJQSA-N	318.424	0.916	0	40	DCAB	
CN(C)c1ccc(NS(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1	11990886	JLEJJYCPUCXXIP-LBPRGKRZSA-N	318.420	0.681	0	40	DCAB	
COc1ccc(OC)c(NC(=O)Cn2ccc(=O)[nH]c2=O)c1	12949210	LQAOIOHEWWOYCV-UHFFFAOYSA-N	305.290	0.193	0	40	DCAB	
Nc1c(C(=O)COC(=O)c2ccoc2)c(=O)[nH]c(=O)n1C1CC1	14134818	WRFYOSDEHBSYKY-UHFFFAOYSA-N	319.273	0.086	0	40	DCAB	
COc1cc(C=O)ccc1OCCN1CCN(CCO)CC1	20131554	JTIDLJRNCUFFLY-UHFFFAOYSA-N	308.378	0.496	0	40	DCAB	
COc1cccc(NC(=O)C[C@H]2SC[C@@H](C(=O)O)NC2=O)c1	20635088	FOBKVJSGTMZTLI-WDEREUQCSA-N	324.358	0.709	0	40	DCAB	
CCCCn1nnnc1CS(=O)(=O)CC(=O)N[C@H](C)CC	40106210	FPFKFHLVSVPJPL-SNVBAGLBSA-N	317.415	0.303	0	40	DCAB	
O=C(Cn1cnnn1)N1CCCN(Cc2ccc(F)cc2)CC1	47669494	YVRBITTVOCISML-UHFFFAOYSA-N	318.356	0.547	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc(N2CCNC2=O)cc1	54321111	LOMMKTOUZYYHHW-NSHDSACASA-N	323.374	0.133	0	40	DCAB	
C[C@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCNC(=O)C1	57322864	PFZMCKQBJCRRGU-SFCYXTAJSA-N	305.422	0.892	0	40	DCAB	
CNC(=O)NC(=O)[C@@H](C)N1CCN(c2ccccc2O)CC1	58143796	UAXILTNMCOHQQY-LLVKDONJSA-N	306.366	0.358	0	40	DCAB	
O=S(=O)(N1CCOCC1)N1CCC[C@@H]1CN1CCCCC1	65624627	BORDQJOQJUMGME-CQSZACIVSA-N	317.455	0.514	0	40	DCAB	
O=c1onc(-c2cnccn2)n1Cc1cc(=O)n2ccccc2n1	69442704	DQFNOMQYQSDIRS-UHFFFAOYSA-N	322.284	0.350	0	40	DCAB	
CN(C(=O)CN1CCN(CCC(=O)O)CC1)C1CCCCC1	69521161	UVHBFFUFLQYUTF-UHFFFAOYSA-N	311.426	0.870	0	40	DCAB	
C[C@H](O)CN1CCN(C(=O)c2cc(Br)c[nH]2)CC1	69873276	HNJWZBFERZPGBU-VIFPVBQESA-N	316.199	0.916	0	40	DCAB	
COC(=O)C[C@@H](C)NC(=O)CNC(=O)OCc1ccccc1	69873679	BMWMEDWXGSZCQQ-LLVKDONJSA-N	308.334	0.981	0	40	DCAB	
CC(C)[C@@H](C(=O)N1CCN(c2cnccn2)CC1)n1cncn1	71819731	WVDGLYLHWALIQP-AWEZNQCLSA-N	315.381	0.614	0	40	DCAB	
Cc1cnn(C[C@@H]2CCCCN2C(=O)c2ccc(=O)n(C)n2)c1	71865656	RVAZAPLTJVHCAF-ZDUSSCGKSA-N	315.377	0.980	0	40	DCAB	
CC(C)N1C[C@H](C(=O)N2CCC[C@@H](n3cncn3)C2)CC1=O	72234837	JNVUMQDKJFXUMJ-CHWSQXEVSA-N	305.382	0.699	0	40	DCAB	
CNC(=O)[C@H](C)CN(C)C(=O)CN1C(=O)COc2ccccc21	72311396	LMINQPRXUVUMEO-LLVKDONJSA-N	319.361	0.253	0	40	DCAB	
O=C(c1ccc2c(c1)OCO2)N1CCN(C[C@@H](O)C2CC2)CC1	85436614	MMHAFRCIXGNLJY-CQSZACIVSA-N	318.373	0.944	0	40	DCAB	
CC(C)C[C@H](NC(=O)c1ccc(-n2cnnn2)cc1)C(=O)O	95365173	YDQSBZWBNWYBEH-LBPRGKRZSA-N	303.322	0.891	0	40	DCAB	
Cn1ccc2ccc(NC(=O)CCc3n[nH]c(=O)[nH]c3=O)cc21	95474981	IMZOMKOCRJYWLC-UHFFFAOYSA-N	313.317	0.521	0	40	DCAB	
CN(C)C(=O)Cn1c2c(ccc1=O)CCN([C@H]1CCOC1)CC2	96067760	AYYIAZMHFNLONU-AWEZNQCLSA-N	319.405	0.126	0	40	DCAB	
Cn1nnnc1COc1ccc(CC(=O)N2CCCC2)cc1	96191967	FMFPSEKULLZOPG-UHFFFAOYSA-N	301.350	0.954	0	40	DCAB	
CCCS(=O)(=O)N1C[C@H]2O[C@H](C[C@@H]2C(=O)N2CCCC2)C1	96253210	DTGAJUUYZKOHDA-FRRDWIJNSA-N	316.423	0.438	0	40	DCAB	
CN1CCc2nc(N3CCOCC3)nc(NC3CC3)c2CC1	96254626	QDRVGDXIBYRLOL-UHFFFAOYSA-N	303.410	0.918	0	40	DCAB	
Cc1nn(C)c(C)c1C[C@H](C)NC(=O)NCC(=O)NC(C)C	96437522	MPZFHLCNWBHDKG-JTQLQIEISA-N	309.414	0.792	0	40	DCAB	
Cc1c(CNc2cnn(CCN3CCOCC3)c2)cnn1C	96493829	TXRPZRQICGNKBR-UHFFFAOYSA-N	304.398	0.869	0	40	DCAB	
COc1ncccc1CNc1ncnc2c1cnn2CCO	97199851	LWIXRUFHECCUJZ-UHFFFAOYSA-N	300.322	0.834	0	40	DCAB	
CCS(=O)(=O)N(C)c1cccc(C(=O)NCCOC)c1	225966739	OCFDXLYAWFMVHA-UHFFFAOYSA-N	300.380	0.849	0	40	DCAB	
Cc1cncc(C2CCN(CC(=O)N3CCOCC3)CC2)n1	257297005	RFJDQQOGSBKPSB-UHFFFAOYSA-N	304.394	0.823	0	40	DCAB	
O=C(NC[C@@H](O)COc1ccc2c(c1)OCO2)c1cn[nH]c1	299208118	LFZCAAXFADNNLX-SNVBAGLBSA-N	305.290	0.308	0	40	DCAB	
Cc1noc(CN2CCN(c3nccc(N(C)C)n3)CC2)n1	301697342	QNRCYXJOPNPBLJ-UHFFFAOYSA-N	303.370	0.556	0	40	DCAB	
CS(=O)(=O)N1CC[C@@]2(CCC[C@@H]2C(=O)N2CC(F)(F)C2)C1	503791769	URQUQNSNMVKQJC-PWSUYJOCSA-N	322.377	0.916	0	40	DCAB	
COc1cccc2c1[C@@H](C(=O)N1C[C@@H](CO)[C@H](CO)C1)CC2	529687791	GIDRFEUNDAWLTL-IHRRRGAJSA-N	305.374	0.784	0	40	DCAB	
Cn1cnc2c1C[C@H](CO)N(C(=O)COc1ccccc1)C2	585094733	JQAXJUKEGPCZCW-GFCCVEGCSA-N	301.346	0.745	0	40	DCAB	
CNC(=O)C[C@@]1(COC)CCCN1C(=O)c1ccnc(OC)c1	585277284	LVRIOJNEOVMWBV-MRXNPFEDSA-N	321.377	0.848	0	40	DCAB	
CN(C)C[C@@H]1CO[C@@]2(COCCN(C(=O)c3cc[nH]n3)C2)C1	1565547174	LQOWMAGSFOZPLO-DOMZBBRYSA-N	308.382	0.219	0	40	DCAB	
Cc1cc(C(=O)N2CCN(c3ncnc(C)c3F)CC2)n(C)n1	1888843395	XLOCDLYMRVSFQE-UHFFFAOYSA-N	318.356	0.928	0	40	DCAB	
O=C([C@@H]1CN(c2cc(C3CC3)ncn2)CCO1)N1CCOCC1	1889108498	VQVRPHUMADTWTA-AWEZNQCLSA-N	318.377	0.418	0	40	DCAB	
CCS(=O)(=O)N1CCC[C@](C(=O)N(C)C)(n2ccnc2)C1	2055772526	QNQLWDNHODFSNR-ZDUSSCGKSA-N	314.411	0.112	0	40	DCAB	
COc1c(C[C@H]2CC(C(N)=O)=NO2)cc2c(c1OC)OCO2	12418013	LFOAHYTVPLBBMB-QMMMGPOBSA-N	308.290	0.605	0	40	DCAB	
CC(=O)O[C@@H]1[C@H]([C@@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21	2545317	QZKDRLZSJSWQPS-PREPNJAASA-N	302.323	0.946	0	40	DCAB	
CO[C@H](CNC(=O)CC[C@H]1NC(=O)NC1=O)c1ccccc1	42750968	RFOZSVONHOPHQI-VXGBXAGGSA-N	305.334	0.479	0	40	DCAB	
CS(=O)(=O)NC1CC2(CCN(C(=O)[C@H]3CCOC3)CC2)C1	108533155	BYDBNZAKUOZOGY-NSHDSACASA-N	316.423	0.343	0	40	DCAB	
CS(=O)(=O)NCCNS(=O)(=O)c1ccc2c(c1)CCC2	44329514	YPVRLKUDJANGJF-UHFFFAOYSA-N	318.420	0.003	0	40	DCAB	
CC[C@H]1CN(CCOc2ccc(S(N)(=O)=O)cc2)CCO1	27116999	IXHZFTTYPUEYTD-LBPRGKRZSA-N	314.407	0.824	0	40	DCAB	
CNC(=O)CN(C)S(=O)(=O)c1cc(OC)c(OC)cc1F	27955696	QGEXGKBIRYAWGI-UHFFFAOYSA-N	320.342	0.209	0	40	DCAB	
O=S(=O)(NCc1nnc2n1CCC2)c1cc(F)cc(F)c1	48300157	DPVVMLGGJOJNDT-UHFFFAOYSA-N	314.317	0.981	0	40	DCAB	
CC(C)N1C[C@@H](C(=O)NCCNC(=O)c2cccs2)CC1=O	46202675	DWQNBUFUAUKKSZ-NSHDSACASA-N	323.418	0.851	0	40	DCAB	
Cc1cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NC(C)C)[C@@H]4C2=O)no1	13625909	RCKHCDWBFREXRZ-QZDOHJIMSA-N	317.345	0.794	0	40	DCAB	
CCOc1nnc(CN2CCC(N3CCNC3=O)CC2)s1	65550735	VSZNFPVLXJKOTP-UHFFFAOYSA-N	311.411	0.926	0	40	DCAB	
C[C@@H](Sc1nncs1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1	14139867	DYZHQVAGMMBXQK-HTQZYQBOSA-N	321.449	0.664	0	40	DCAB	
CC(C)CCNC(=O)[C@H]1CCCN(c2ccc3nnnn3n2)C1	95478782	ZESKWTSDDUKOKM-LBPRGKRZSA-N	317.397	0.898	0	40	DCAB	
Cc1cc(NC(=O)[C@@H](C)S(=O)(=O)CCCCCO)no1	69352108	RESLUAPTHSKTMS-SNVBAGLBSA-N	304.368	0.887	0	40	DCAB	
CC(=O)c1cccc(NC(=O)CN2C[C@@H](C(N)=O)O[C@H](C)C2)c1	83996131	JWPZZIJDLLXRLM-YGRLFVJLSA-N	319.361	0.402	0	40	DCAB	
C[C@H]1CN(C(=O)CCCn2cncn2)C[C@H]1N1CCOCC1	76053120	RDNKBOIDZDPPGV-UONOGXRCSA-N	307.398	0.237	0	40	DCAB	
O=C(CN1CCCCC1=O)NCCCN1CCCCCC1=O	123125734	VLDJMRKYMBEUIH-UHFFFAOYSA-N	309.410	0.908	0	40	DCAB	
Cc1nc(Nc2cnccn2)cc([C@@H]2CCCN2C(=O)CN)n1	72360893	LJWQVKYHJYEYGR-LBPRGKRZSA-N	313.365	0.941	0	40	DCAB	
C[C@H](O)[C@@H]1CCN(c2cc(N3CCC(C(=O)O)CC3)ncn2)C1	564089945	KTUFGRPSDKJKPY-WCQYABFASA-N	320.393	0.985	0	40	DCAB	
Cc1ccc(=O)n(CC(=O)NCc2ccc3c(c2)OCO3)n1	44394609	RLHORSIRAGJJST-UHFFFAOYSA-N	301.302	0.597	0	40	DCAB	
CN(C)CCN1C(=O)CC[C@@H]2[C@@H]1CCN2Cc1cnn(C)c1	96056473	SKELPEWNWVNPKB-CABCVRRESA-N	305.426	0.547	0	40	DCAB	
O=C([C@H]1COc2ccccc2O1)N1CCC2(CC1)CNCCO2	96091759	KWAXDSHEECWUGU-OAHLLOKOSA-N	318.373	0.807	0	40	DCAB	
CO[C@@H](Nn1c(SC)nnc([C@H](C)C(C)C)c1=O)C(=O)O	255187740	GMRPDTMFLQNIAF-VXNVDRBHSA-N	316.383	0.720	0	40	DCAB	
CCOc1ncccc1C(=O)N1C[C@@H](O)[C@H](N2CCCC2)C1	257262979	LNVUYKDHFOBRFF-ZIAGYGMSSA-N	305.378	0.761	0	40	DCAB	
Cc1nccnc1CC[C@@H]1COCCN1C(=O)Cn1ccnc1	257203723	ARJAWPMBIRBOQX-CQSZACIVSA-N	315.377	0.842	0	40	DCAB	
Cc1cc(C(=O)N2CCO[C@](C)(C(N)=O)C2)c2c(C)noc2n1	257232649	GLVOVISCMBXLJO-HNNXBMFYSA-N	318.333	0.556	0	40	DCAB	
Cc1cn[nH]c1[C@@H]1CCCCN1C(=O)CN1C(=O)CNC1=O	257315058	UZSVIZNIWLQFMX-JTQLQIEISA-N	305.338	0.324	0	40	DCAB	
Cc1cnn(CC(=O)N2CCO[C@@H](CCc3ccncn3)C2)c1	257207167	BGQDMLPWOKKROL-HNNXBMFYSA-N	315.377	0.842	0	40	DCAB	
Cn1c(C(=O)N2CCN[C@@H](C(N)=O)C2)cc2cc(F)ccc21	257250638	JNJXPXJJPAVYLA-LLVKDONJSA-N	304.325	0.217	0	40	DCAB	
CNC(=O)[C@H]1COC2(CN(Cc3ccoc3)C2)CN1CC1CC1	585109364	LZKDTDCQRWKHCI-OAHLLOKOSA-N	319.405	0.691	0	40	DCAB	
CCOCC(=O)N1Cc2ccnn2[C@H](CC(=O)N2CCCO2)C1	585095810	MYVZKADRJCSHCI-CYBMUJFWSA-N	322.365	0.357	0	40	DCAB	
CC(C)c1nnc2n1CCN(C(=O)C1=NN(C)C(=O)CC1)C2	69771307	YPBYFWFOPQCENW-UHFFFAOYSA-N	304.354	0.352	0	40	DCAB	
C[C@H]1CN(C(=O)Cn2cnc3c(cnn3C)c2=O)CC(C)(C)O1	71831158	KXWUQLLOLWIFHL-JTQLQIEISA-N	319.365	0.156	0	40	DCAB	
CCN(CC(=O)NC(C)C)S(=O)(=O)N1CCCC[C@@H]1C	32804262	PTMPJLGDJFAHNN-LBPRGKRZSA-N	305.444	0.952	0	40	DCAB	
Cc1cccc(OCCCNC(=O)CC[C@@H]2NC(=O)NC2=O)c1	44890569	YSUVUXOKETXEOL-ZDUSSCGKSA-N	319.361	0.868	0	40	DCAB	
O=C(CN1CCN(CCO)CC1)N(Cc1ccccc1)C1CC1	51211068	STOUWINIKJMWNY-UHFFFAOYSA-N	317.433	0.788	0	40	DCAB	
CCCn1nccc1NC(=O)N[C@@]1(C)CCS(=O)(=O)C1	75109200	LHYZUVOILRDUAP-LBPRGKRZSA-N	300.384	0.992	0	40	DCAB	
COCn1ncc2ccc(B(O)OC(C)(C)C(C)(C)O)cc21	200338062	BHWNLNWMZPXEAC-UHFFFAOYSA-N	306.171	0.894	0	40	DCAB	
Cn1cncc1CN1CCC[C@@H]2[C@H]1CCCCN2CC(N)=O	1615157743	QAYMLCWCVMSUMM-HUUCEWRRSA-N	305.426	0.724	0	40	DCAB	
CNc1cc(CN(C)C(=O)CN(C)C)nc([C@@H]2CCCN2)n1	19760680	ZCJHZYGEDPVZPO-LBPRGKRZSA-N	306.414	0.463	0	40	DCAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)c2cnc(C(C)C)nc2)[C@@H]1O	643586183	FJDZTWYPGUCPCN-UPJWGTAASA-N	309.366	0.447	0	40	DCAB	
CCN1CCN(C(=O)C[C@H]2CSc3nc(C)cc(=O)n32)CC1	14031441	XXKXTQZUAUQNCL-LBPRGKRZSA-N	322.434	0.753	0	40	DCAB	
COc1nc(CNC(=O)c2noc3c2CCCC3)nc(OC)n1	575604064	PUESKHAWDBYNNI-UHFFFAOYSA-N	319.321	0.686	0	40	DCAB	
CNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc2c(c1)OCCO2	4925824	TVAWIVNDOCVIKH-QMMMGPOBSA-N	308.290	0.459	0	40	DCAB	
CCc1ncnc(N2CC[C@H](N(C)S(C)(=O)=O)C2)c1F	1888844292	RCJIYYNLBQXOEW-VIFPVBQESA-N	302.375	0.648	0	40	DCAB	
CN1CCCC[C@@]2(CN(C(=O)c3cnccn3)CCO2)C1=O	2037985177	ZVQMETJYMWMAMN-OAHLLOKOSA-N	304.350	0.330	0	40	DCAB	
CCn1cc(CN2CCO[C@]3(CO[C@@H](C(=O)NC)C3)C2)cn1	2056225731	ABILGHCIQICOJF-HIFRSBDPSA-N	308.382	0.009	0	40	DCAB	
CCOC(=O)c1nn(CC(=O)N(C)C)c(=O)c2ccccc12	5461346	IJARBBGUUGEOCU-UHFFFAOYSA-N	303.318	0.661	0	40	DCAB	
CN1C(C(=O)N2CCOCC2)=C(O)c2ccccc2S1(=O)=O	20546525	WBXPAKLXTAWODL-UHFFFAOYSA-N	324.358	0.406	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)CCNc2ncccn2)C[C@H](C)O1	32923652	KOGWHWGMELUPBH-QWRGUYRKSA-N	300.384	0.328	0	40	DCAB	
Cc1noc(COC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)n1	102800579	NFMAJBIHAKIJFK-NXEZZACHSA-N	307.306	0.596	0	40	DCAB	
Cc1ccoc1C(=O)N1CCC[C@@H](CNS(C)(=O)=O)C1	41672380	IMYMIRJQJRRGEO-NSHDSACASA-N	300.380	0.989	0	40	DCAB	
Cn1c(=O)[nH]c(=O)c2cc(C(=O)c3cc(F)ccc3O)cnc21	2652837	SORLXCOSUAGYIP-UHFFFAOYSA-N	315.260	0.698	0	40	DCAB	
COC(=O)C[C@H]1C(=O)NCCN1C(=O)Nc1ccc(OC)cc1	4029739	UCOQLQATWYYVSB-LBPRGKRZSA-N	321.333	0.591	0	40	DCAB	biogenic
CCc1ccc(OS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1	4338455	JTZKLGIBYWWPAB-UHFFFAOYSA-N	324.358	0.414	0	40	DCAB	
CC1(C)O[C@H]2[C@@H](CO)O[C@H](n3cnc4c(=S)[nH]cnc43)[C@@H]2O1	4538850	HXZCOKXEDYVENB-LQTJEWOUSA-N	324.362	0.899	0	40	DCAB	
CNc1nc2c(c(=O)n(Cc3ccc(C)cc3)c(=O)n2C)n1C	4945683	CCDPRMFRCDXIMQ-UHFFFAOYSA-N	313.361	0.832	0	40	DCAB	
CCS[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O	4963034	KHMKNFSYFOAPMZ-LOWDOPEQSA-N	319.379	0.464	0	40	DCAB	
CCN1CCC[C@@H]1CN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O	6645466	VFTQFIAOSCQNOF-GUYIQFIESA-N	306.362	0.337	0	40	DCAB	
CN(C)S(=O)(=O)CCN(C)S(=O)(=O)c1cccs1	8771560	URJTXGWKCCXZCZ-UHFFFAOYSA-N	312.438	0.260	0	40	DCAB	
CCOc1nn(CC)cc1-c1nnc(SCC(=O)NC)n1C	12422693	DIAXFAFZLKEFDJ-UHFFFAOYSA-N	324.410	0.935	0	40	DCAB	
CCOCCCNC(=O)c1ccc(CN2C(=O)CNC2=O)cc1	12746330	LVHRNZITQRXUCO-UHFFFAOYSA-N	319.361	0.895	0	40	DCAB	
Cc1cccc(NC(=O)C[C@@H]2SC(NC(=N)N)=NC2=O)c1	13637700	GBTZPDSSWTWBQI-VIFPVBQESA-N	305.363	0.805	0	40	DCAB	
CNCc1cc(N(C)C)nc([C@H]2CCCN2C(=O)CN(C)C)n1	19760494	CLMRIKGMZZRXJR-CYBMUJFWSA-N	320.441	0.487	0	40	DCAB	
CNC1=C(C(=O)N2CCOCC2)S(=O)(=O)c2ccccc21	20220260	HKKDQNSTTHOOQX-UHFFFAOYSA-N	308.359	0.221	0	40	DCAB	
CC1(C)[C@]2(C(=O)NCCN3CCOCC3)CC[C@@]1(C)C(=O)O2	20481082	LKLDTEBJTWIVJQ-JKSUJKDBSA-N	310.394	0.557	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)N2C[C@H](C)O[C@H](C)C2)n(C)c1	25434343	LRUUXGLLRGPPFO-AOOOYVTPSA-N	315.395	0.183	0	40	DCAB	
O=C(CN1CCN(c2cnccn2)CC1)NCC(F)(F)F	27629530	WYUBIQYNWZJKKW-UHFFFAOYSA-N	303.288	0.277	0	40	DCAB	
C[C@@]1(NC(=O)c2n[nH]c(=O)c3ccccc23)CCS(=O)(=O)C1	30031300	YAXOUCQRXXMWCF-CQSZACIVSA-N	321.358	0.230	0	40	DCAB	
CC[C@@H](Oc1ccccc1)C(=O)NC1CCN(CC(N)=O)CC1	32908371	IBCFMLPTIIDXQC-OAHLLOKOSA-N	319.405	0.910	0	40	DCAB	
COCCCNC(=O)CN1C(=O)NC2(CCC(C)CC2)C1=O	36874998	VGZIOBXGPOMAET-UHFFFAOYSA-N	311.382	0.640	0	40	DCAB	
CC(C)C[C@@H](NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1)C(=O)O	37430808	URGHFUFHRSJKIK-WDEREUQCSA-N	320.411	0.274	0	40	DCAB	
COC(=O)c1ccc(OC[C@@H](O)CN2C(=O)CN(C)C2=O)cc1	40477391	VYSNJPZYZJVZLA-NSHDSACASA-N	322.317	0.107	0	40	DCAB	
COCCCNC(=O)c1cn(-c2ccc3c(c2)OCCO3)nn1	40510359	INIGBDXJFGIUMU-UHFFFAOYSA-N	318.333	0.805	0	40	DCAB	
CCCS(=O)(=O)NC1CCN(Cc2nnc(C)o2)CC1	42134115	DGYSVRZLCNLEMI-UHFFFAOYSA-N	302.400	0.672	0	40	DCAB	
C[C@@H]1CN(C(=O)NC2CCN(c3ncccn3)CC2)CCO1	44968316	WVWINDPLAUIBPV-GFCCVEGCSA-N	305.382	0.876	0	40	DCAB	
Cc1cc(CN2CCN(C(=O)[C@@H]3CC(=O)N(C)C3)CC2)no1	46166766	NZQBWJKADXJLPE-GFCCVEGCSA-N	306.366	0.106	0	40	DCAB	
NC(=O)[C@@H]1CN(C(=O)NCc2nc3ccccc3s2)CCO1	51675191	QINKBKXNNQRJDZ-JTQLQIEISA-N	320.374	0.692	0	40	DCAB	
CC(C)N(CC(N)=O)CC(=O)NCCc1c(F)cccc1F	51966670	DLDBAORHMXGMFG-UHFFFAOYSA-N	313.348	0.819	0	40	DCAB	
C[C@]1(C2CC2)NC(=O)N(CC(=O)N2CCO[C@@H]3CCC[C@@H]32)C1=O	53383490	WDRKNYQGSFSMCR-HWWQOWPSSA-N	321.377	0.487	0	40	DCAB	
O=C(Cn1cnnn1)N[C@H](c1ccc2c(c1)OCCO2)C1CC1	59852183	FCSQYZGEQXZEQS-HNNXBMFYSA-N	315.333	0.712	0	40	DCAB	
COc1cc(OC)c([C@H]2CC3(C)NC(=O)C2C(=O)N3)cc1OC	62001836	VOFIFANKLPJDHG-VRJDLGRMSA-N	320.345	0.778	0	40	DCAB	biogenic
COC[C@@H](O)CN(C)C(=O)NCc1ccc2c(c1)OCCO2	65439998	WWFUEPAOLRFFOW-LBPRGKRZSA-N	310.350	0.607	0	40	DCAB	
CCn1cc(NC(=O)NCCN2CCN(C(C)=O)CC2)cn1	65452696	JAFFTAXJIVHJMR-UHFFFAOYSA-N	308.386	0.189	0	40	DCAB	
COC[C@@]1(C)NC(=O)N(Cc2ccc3c(c2)OCCO3)C1=O	69618023	SWZMNTFUCRLSBK-OAHLLOKOSA-N	306.318	0.915	0	40	DCAB	
CN1CCC[C@@H]1[C@@H]1CCCN1C(=O)CCNS(C)(=O)=O	69843162	SAPATCDQEBCNPT-NEPJUHHUSA-N	303.428	0.011	0	40	DCAB	
C[C@H](Oc1ccc(F)cc1)C(=O)N1CCCN(CC(N)=O)CC1	71829394	GWDLZEVNXGJMSC-LBPRGKRZSA-N	323.368	0.613	0	40	DCAB	
Cc1cc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)ccc1F	74924175	IQOPLJMVQBARJD-SECBINFHSA-N	307.368	0.600	0	40	DCAB	
Cn1nc2c(cc1=O)CN(Cc1cn(-c3ccccc3)nn1)CC2	78931524	MJLNPLNCSLUSRD-UHFFFAOYSA-N	322.372	0.919	0	40	DCAB	
COC(=O)[C@H](C)CNS(=O)(=O)c1ccc(NC(C)=O)cc1	79112607	XKGDLDNDJLXYQB-SECBINFHSA-N	314.363	0.732	0	40	DCAB	
C[C@H]1CCCCN1C(=O)c1ccc(CNS(N)(=O)=O)cc1	89929735	KJPDXEAVUUVIPX-NSHDSACASA-N	311.407	0.994	0	40	DCAB	
O=C(c1ccnnc1)N1CC[C@@H]2[C@@H]1CC(=O)N2c1cccnc1	96081338	WBBYFBBWFJBIGK-KGLIPLIRSA-N	309.329	0.892	0	40	DCAB	
O=C(NC[C@]12COC[C@H]1CN(c1ncccn1)C2)c1ccco1	96206655	ISLQFHGXLVZVRF-WBMJQRKESA-N	314.345	0.952	0	40	DCAB	
CN(C)C[C@@H]1CO[C@@]2(COCCN(C(=O)c3cccnc3)C2)C1	96240638	KGCWFNNVWGAQNJ-PBHICJAKSA-N	319.405	0.891	0	40	DCAB	
CC(C)Cn1cnc(S(=O)(=O)N2CCCn3ncnc32)c1	96450991	VBPYGRAPPZECMY-UHFFFAOYSA-N	310.383	0.730	0	40	DCAB	
O=C(NC1CC1)[C@H]1COC[C@H]2CN(c3ncc(F)cn3)C[C@H]21	97953531	SOVLGOZSCYAFDF-WQAKAFBOSA-N	306.341	0.593	0	40	DCAB	
Cc1nnc(COC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)o1	102591614	AIMCLFJSQXGWPU-NXEZZACHSA-N	307.306	0.596	0	40	DCAB	
COC(=O)NCC(=O)OCC(=O)N[C@H](C)[C@@H]1C[C@H]2CC[C@H]1C2	107339583	DFCVUJROQKAQNO-RHYQMDGZSA-N	312.366	0.827	0	40	DCAB	
COCCNC(=O)C[C@@H](NS(C)(=O)=O)c1ccc(F)cc1	225944982	GDLWFUUJXFTNSN-GFCCVEGCSA-N	318.370	0.569	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1(CN)C(=O)O	242548817	LUQZGUCVNLEFQK-LOWVWBTDSA-N	301.339	0.756	0	40	DCAB	
CCOC(=O)[C@]1(CN)[C@H](c2cccc(F)c2)[C@H]1S(C)(=O)=O	242648941	RLJKFTSIVROBMQ-YRGRVCCFSA-N	315.366	0.844	0	40	DCAB	
Cc1ccc(=O)n(CC(=O)N2CCO[C@@H](c3ccncc3)C2)n1	257225027	FEMYSHLDIINOHV-CQSZACIVSA-N	314.345	0.547	0	40	DCAB	
COCC(=O)N1CC[C@@H](Cc2cncc(-c3cncn3C)n2)C1	257330502	XORPQYICIDVOKW-LBPRGKRZSA-N	315.377	0.915	0	40	DCAB	
CN(C)Cc1cnc([C@H]2CN(C(=O)c3cnccn3)CCO2)[nH]1	257343837	ZUPYWUKZVZCHGQ-CYBMUJFWSA-N	316.365	0.475	0	40	DCAB	
C[C@@]12C[C@H]3CN(C(=O)c4cc(O)nc(N)n4)[C@@H]1CCCC[C@@H]2N3	257344045	ZVNLTBCRVGKBSO-AEPCNGEQSA-N	317.393	0.900	0	40	DCAB	
Cn1nccc1[C@H](NS(=O)(=O)N1CCCCCC1)C(=O)O	402544727	ZBRFSJVONOGESE-NSHDSACASA-N	316.383	0.256	0	40	DCAB	
COc1c[nH]c(C(=O)Nc2ccc3c(c2)NC(=O)CO3)cc1=O	524733241	IWQLROZWZHEOOX-UHFFFAOYSA-N	315.285	0.967	0	40	DCAB	
Cn1cnc2c1C[C@@H](CO)N(C(=O)COc1ccccc1)C2	585094734	JQAXJUKEGPCZCW-LBPRGKRZSA-N	301.346	0.745	0	40	DCAB	
CC(C)NC(=O)[C@@H]1CN(C(=O)Cc2ccccn2)[C@@H]2CCO[C@@H]12	585109025	ORBDPSDNLOOMNT-FMKPAKJESA-N	317.389	0.765	0	40	DCAB	
Cn1cc(CN2Cc3ncn(C)c3[C@@H](C(=O)NC3CC3)C2)cn1	585110847	PQETVEYAVMEZML-ZDUSSCGKSA-N	314.393	0.532	0	40	DCAB	
CC(=O)N(C)[C@@H]1CC[C@@H](C(=O)NCc2nc(C)cc(C)n2)[C@@H]1O	585281547	ZDATXPWSXMAOSL-NFAWXSAZSA-N	320.393	0.327	0	40	DCAB	
CCc1ncnc(N2CC[C@H](n3cc(C(=O)O)nn3)C2)c1F	644168916	QUYLRPCKNQGRPV-QMMMGPOBSA-N	306.301	0.919	0	40	DCAB	
COc1ccc(CN2[C@@H]3CNC[C@@H]3OCCS2(=O)=O)cc1	1534639732	AXZJKEBEIDFWIR-KGLIPLIRSA-N	312.391	0.198	0	40	DCAB	
O=C(C1CC(O)C1)N1CC[C@H]2C[C@H](C(=O)N3CCCC3)O[C@H]2C1	1565546877	FYEQLYXNWBBHNH-RYKAKRHSSA-N	322.405	0.386	0	40	DCAB	
Cc1nnc([C@@H]2CCO[C@@H]3CCN(C(=O)C4CC(O)C4)C[C@@H]32)o1	1565551062	IYWWKESDIGOKLB-YTPFDHIKSA-N	321.377	0.870	0	40	DCAB	
COC(=O)[C@@H]1C[C@H](N(CCCCO)C(=O)OC(C)(C)C)CN1	1857793430	HEPGVMMCYOHJTH-RYUDHWBXSA-N	316.398	0.900	0	40	DCAB	
CN([C@@H]1CCN(c2ncnc3cnccc23)C1)S(C)(=O)=O	1888855769	HTUFNJZFKLVANV-SNVBAGLBSA-N	307.379	0.495	0	40	DCAB	
CCN(CC)C(=O)CN(C)Cc1nn2c(=O)cc(C)nc2s1	24337265	BOJBXTROYAYUIF-UHFFFAOYSA-N	323.422	0.760	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CCCN(C(C)=O)CC2)cc1	24710446	DBZOQKCNDKUWJS-UHFFFAOYSA-N	312.391	0.938	0	40	DCAB	
COC(=O)c1ccc2c(c1)CCN2C(=O)CN1CSCC1=O	25181981	UNBXAODDVMFOPW-UHFFFAOYSA-N	320.370	0.895	0	40	DCAB	
O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C1=O)c1cccnc1	100660688	PGAGSPWHPNHQCY-KJKVDNPUSA-N	309.325	0.780	0	40	DCAB	
COc1ccccc1[C@H](C)NCCS(=O)(=O)CCC(N)=O	12758798	RLFSWQNHWAMKTB-NSHDSACASA-N	314.407	0.636	0	40	DCAB	
CCCn1nnnc1CN1CCC[C@H](C(=O)NCC2CC2)C1	44950533	ZZLVNEZOIDVZTP-ZDUSSCGKSA-N	306.414	0.821	0	40	DCAB	
Cn1cnc(S(=O)(=O)Nc2cc(C(N)=O)ccc2Cl)c1	58393679	QEYKAFDBVKFWCS-UHFFFAOYSA-N	314.754	0.973	0	40	DCAB	
CCCNC(=O)CSc1nc2cnn(C)c2c(=O)n1CC	36615189	ZXSUPFDGCISTAK-UHFFFAOYSA-N	309.395	0.768	0	40	DCAB	
O=C(NCCCc1n[nH]c(=O)[nH]1)c1ccc(F)c(F)c1F	95414342	GHIWRSBEXHFKJR-UHFFFAOYSA-N	300.240	0.878	0	40	DCAB	
O=C(NC[C@H]1COC2(CCCC2)O1)N[C@@H]1CCS(=O)(=O)C1	95459418	CDKVLHDEMUPYMR-MNOVXSKESA-N	318.395	0.158	0	40	DCAB	
CC(=O)N1CCc2ccc(S(=O)(=O)N(C)CC(=O)O)cc21	71099785	IQXGDVVOJKAXTR-UHFFFAOYSA-N	312.347	0.301	0	40	DCAB	
NC(=O)c1ccsc1NC(=O)CN1CCn2ccnc2C1	97201693	NPUZEZXKTZKIAT-UHFFFAOYSA-N	305.363	0.498	0	40	DCAB	
O=C(COc1ccc(F)c(Cl)c1)N1CCN(CCO)CC1	75572283	BTZQNWBDVXZQDQ-UHFFFAOYSA-N	316.760	0.994	0	40	DCAB	
CC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)N(C)C)c1	225962809	DMFSVDLRYOWJMK-UHFFFAOYSA-N	313.379	0.566	0	40	DCAB	
Cn1c(=O)c(CN2CCOC[C@H]2CC(N)=O)cc2ccccc21	515178505	SDXOQTURNVZRHQ-CQSZACIVSA-N	315.373	0.615	0	40	DCAB	
Cc1ccc(C)c(Cn2c(N)nc3c2c(=O)n(C)c(=O)n3C)c1	72226883	ZYCMWFKYRAROTR-UHFFFAOYSA-N	313.361	0.681	0	40	DCAB	
CNC(=O)[C@]1(C)CN(S(=O)(=O)c2cccc(F)c2)CCO1	72379561	JRCMPMAZLGYWEO-ZDUSSCGKSA-N	316.354	0.351	0	40	DCAB	
O=C(Cc1ncccc1F)N[C@@H]1CCC(=O)N[C@H]1[C@@H]1CCCO1	565457958	VCBSGDXTFWIZKT-PVXIVEMSSA-N	321.352	0.706	0	40	DCAB	
CNC(=O)CCNC(=O)[C@]1(C)CC(c2ccc(F)cc2)=NO1	226747218	WNPOMSKMMSUYDN-HNNXBMFYSA-N	307.325	0.961	0	40	DCAB	
Cc1ccccc1S(=O)(=O)N1CC[C@H]2C(=O)NCCO[C@H]2C1	96107068	MGCYGFKOHWVTMZ-OLZOCXBDSA-N	324.402	0.521	0	40	DCAB	
CCc1nnc2n1C[C@@H](NC(=O)CCc1cnn(C)c1)CC2	97198252	KPHKJOKNUXWNBI-LBPRGKRZSA-N	302.382	0.638	0	40	DCAB	
CS(=O)(=O)N1CC[C@@]2(CCCN(C(=O)c3cnccn3)C2)C1	96047100	ULOATFYFAGFDNB-CQSZACIVSA-N	324.406	0.364	0	40	DCAB	
CNC(=O)CN1C(=O)CC[C@]12CCCN(Cc1ccccn1)C2	96071221	NKNSKANXCUTXJS-KRWDZBQOSA-N	316.405	0.785	0	40	DCAB	
Cc1cnc(N2C[C@H]3CN(C(=O)c4cnccn4)C[C@H]3C2)nc1	96182327	IQZYQAOQGUGGHQ-BETUJISGSA-N	310.361	0.783	0	40	DCAB	
CC(=O)N1CCC[C@H]1c1nc(C)ncc1CNS(C)(=O)=O	257275300	NOTSRMFQEWJPOY-LBPRGKRZSA-N	312.395	0.518	0	40	DCAB	
CC(=O)N1CC2(CCN(Cc3ncc[nH]3)CC2)C[C@]1(C)CO	257311324	UIYHAARVNZIMED-OAHLLOKOSA-N	306.410	0.995	0	40	DCAB	
CC(=O)N1CCO[C@@](C)(C(=O)NCCn2nc(C)cc2C)C1	257340419	ZFZJGVHGQLPEFI-OAHLLOKOSA-N	308.382	0.254	0	40	DCAB	
CCOC(=O)[C@@]1(COC)CCCN(C(=O)N[C@H]2CCOC2)C1	252485282	GQBSEKWCSSPSEG-WFASDCNBSA-N	314.382	0.777	0	40	DCAB	
O=S(=O)(c1ccccc1)N1CCOCCOCCOCC1	616581030	JDLNWHDYGCVPFV-UHFFFAOYSA-N	315.391	0.741	0	40	DCAB	
CNS(=O)(=O)NCC(=O)N1CC(c2cccc(Cl)c2)C1	569374089	MOMUGNJOXCJDMZ-UHFFFAOYSA-N	317.798	0.320	0	40	DCAB	
Cc1nc(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@H]32)sc1C	575422085	MAKCRIAHBTYZKF-HTQZYQBOSA-N	303.434	0.620	0	40	DCAB	
CCn1ccnc1CN1C[C@H](CC(=O)N2CCCC2)[C@@H](O)C1	585275647	HQJYCONXASULNO-KBPBESRZSA-N	306.410	0.708	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CCN(Cc2ccco2)CC1	40488038	KWLQLEGRNZVJPH-UHFFFAOYSA-N	301.412	0.984	0	40	DCAB	
CCc1ncncc1C(=O)N1CCO[C@@H](c2nc(C)n[nH]2)C1	76045141	BVYORTFFYAJDHP-GFCCVEGCSA-N	302.338	0.679	0	40	DCAB	
Cc1ccc(C(=O)O)cc1NC(=O)CSc1nnnn1C	5059914	UZAUYUCVHJXBHP-UHFFFAOYSA-N	307.335	0.948	0	40	DCAB	
COCCn1c(=O)[nH]c(O)c([C@@H]2OC(=O)c3ccccc32)c1=O	17043212	PAQRWPBNUWPHKT-LLVKDONJSA-N	318.285	0.148	0	40	DCAB	
O=C(c1cc[nH]n1)N1CCCn2nnc(CN3CCCC3)c2C1	1565554724	YBASBSVTIVIWHV-UHFFFAOYSA-N	315.381	0.643	0	40	DCAB	
CC(=O)c1cc(C(=O)N2C[C@H]3OCCN(C(C)C)[C@@H]3C2)n[nH]1	1565551736	RBALNXLKXGWSRT-ZIAGYGMSSA-N	306.366	0.546	0	40	DCAB	
COc1cc([C@H](O)c2cnc(N)nc2N)cc(OC)c1OC	13760479	ZQRSRBQVQNNQKD-NSHDSACASA-N	306.322	0.749	0	40	DCAB	
CC(C)NC(=O)[C@@H]1C[C@@H]2CCN(S(=O)(=O)C3CC3)C[C@H]2O1	2055729829	SCFVAANLVYWVOZ-WCFLWFBJSA-N	316.423	0.483	0	40	DCAB	
COCC(=O)N[C@H]1CCc2onc(C(=O)NCC3CC3)c2C1	2055734502	DDZFPPXDVSEIDX-JTQLQIEISA-N	307.350	0.434	0	40	DCAB	
C[C@@H]1C[C@H]1C(=O)NCCC(=O)N1CCN(c2nccs2)CC1	31537504	AAOXOMDJANNKQZ-VXGBXAGGSA-N	322.434	0.954	0	40	DCAB	
CN1CCc2nc(NC(=O)CCSCC(N)=O)sc2C1	40497882	CIPBXYZENLXGAW-UHFFFAOYSA-N	314.436	0.678	0	40	DCAB	
Cc1c(C(N)=O)sc2ncn(CC(=O)OC(C)C)c(=O)c12	149888	KGGSWUDIPZOXGH-UHFFFAOYSA-N	309.347	0.817	0	40	DCAB	
CCn1ncc(Cl)c1CNC(=O)Cn1ccc(C(=O)O)n1	20614807	AJXWPTSZWROXRE-UHFFFAOYSA-N	311.729	0.768	0	40	DCAB	
COc1cc(F)c(S(=O)(=O)N[C@H]2CCNC2)cc1OC	52093509	IQALPTYLJSQSNY-QMMMGPOBSA-N	304.343	0.483	0	40	DCAB	
Cn1cc(NS(=O)(=O)c2c[nH]c(C(=O)N3CCCC3)c2)cn1	42008486	AZAWHAPICZWRBE-UHFFFAOYSA-N	323.378	0.785	0	40	DCAB	
C[C@@H](OC(=O)c1ccc(-n2cnnn2)cc1)C(=O)N1CCCC1	5103061	RGTJWMDZRMNLLM-LLVKDONJSA-N	315.333	0.830	0	40	DCAB	
CC(=O)Nc1ccc(C(=O)OCC(=O)N2CCOCC2)cc1	6348195	SVDOYFCVTYYFHT-UHFFFAOYSA-N	306.318	0.661	0	40	DCAB	
Cc1cc(NC(=O)CSc2nc3[nH]ncc3c(=O)[nH]2)no1	8556496	ZZJNJTSDGKHJRL-UHFFFAOYSA-N	306.307	0.673	0	40	DCAB	
COCCCN1CC2=C(C1=O)[C@@H](c1ccc(O)cc1)NC(=O)N2	8718095	UINMUNZKGRVQDN-CQSZACIVSA-N	317.345	0.879	0	40	DCAB	
Cn1nc(C(=O)N2CCN(c3ccccc3F)CC2)ccc1=O	12069940	IJBJVCCEHQTKTG-UHFFFAOYSA-N	316.336	0.882	0	40	DCAB	
CN(CC(=O)N1CCNC1=O)C[C@@H]1COc2ccccc2O1	12907383	XIVKSQSRESKRIY-LLVKDONJSA-N	305.334	0.310	0	40	DCAB	
O=C(COC(=O)Cn1cnc2ccccc21)NC[C@H]1CCCO1	12970873	XVJGVGYUGLWVOI-GFCCVEGCSA-N	317.345	0.875	0	40	DCAB	
O=C(NCCCN1CCOCC1)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)O	13320951	AJKNOOFLFCMNDP-CRWXNKLISA-N	310.394	0.572	0	40	DCAB	
CCn1nnc2c(=O)n(CC(=O)N(C(C)C)C(C)C)cnc21	13531545	MQHXMPYBRAPHOV-UHFFFAOYSA-N	306.370	0.653	0	40	DCAB	
CCOC(=O)CN[C@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O	19536954	JHOGLOXOBXMMRE-ZDUSSCGKSA-N	320.345	0.870	0	40	DCAB	
CCC[C@H](C)NC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C	24928379	XVSXUIMJSHMLJG-VIFPVBQESA-N	304.350	0.551	0	40	DCAB	
C[C@@H](c1ccc(-n2cncn2)cc1)N(C)CCC(=O)NC(N)=O	29069935	VUGLXTSWYRLWIR-NSHDSACASA-N	316.365	0.845	0	40	DCAB	
CC(=O)NCCNS(=O)(=O)c1cccc2cc(C)cnc12	29322513	BXERYQSIMMYTAT-UHFFFAOYSA-N	307.375	0.958	0	40	DCAB	
C[C@]1(NC(=O)CN2CCOc3ccccc32)CCS(=O)(=O)C1	43783306	GCEIKSPBQLLFFF-HNNXBMFYSA-N	324.402	0.579	0	40	DCAB	
CC(=O)N1CCCN(C(=O)CCn2c(C)csc2=O)CC1	44891850	AVUCIBOQGDZMPA-UHFFFAOYSA-N	311.407	0.689	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)N2C[C@@H](C)OC[C@@H]2C)n(C)c1	45449075	IFOVNAKLQOYTNM-VHSXEESVSA-N	315.395	0.183	0	40	DCAB	
CNS(=O)(=O)c1ccc(CNC(=O)Nc2cn[nH]c2)cc1	45707539	GPYGWKJAHBJYGB-UHFFFAOYSA-N	309.351	0.640	0	40	DCAB	
NC(=O)[C@H]1CCN(C(=O)Nc2nnc(-c3ccccn3)s2)C1	47791332	ATVYWDPLWBAOAC-QMMMGPOBSA-N	318.362	0.939	0	40	DCAB	
CN1N=C(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)CCC1=O	48260793	VAGZYGUAQFZXCS-AWEZNQCLSA-N	314.389	0.985	0	40	DCAB	
NC(=O)[C@H]1CN(C(=O)CCCc2nc3ccccc3[nH]2)CCO1	50854608	KBXTWUGFNDOYHU-CYBMUJFWSA-N	316.361	0.598	0	40	DCAB	
NC(=O)c1csc(C(=O)N[C@H](C(N)=O)c2ccccc2)c1	53266335	SSGCYMRBCVYXPC-NSHDSACASA-N	303.343	0.803	0	40	DCAB	
Cc1noc(C2CCN(C(=O)[C@H]3CCS(=O)(=O)C3)CC2)n1	54665099	ULUQBJOVJWCGDC-NSHDSACASA-N	313.379	0.519	0	40	DCAB	
O=C(NC[C@H]1COCCO1)N1CCN(c2ccccc2O)CC1	57082836	CTPQQBQOZKMCQA-ZDUSSCGKSA-N	321.377	0.639	0	40	DCAB	
COC(=O)CNC(=O)C1CCN(C(=O)OC(C)(C)C)CC1	61476442	SQLCWFBKVFNHRG-UHFFFAOYSA-N	300.355	0.923	0	40	DCAB	
COc1ccccc1[C@@H](C)N(C)CC(=O)N1CCNC(=O)C1	65549209	LNYGYQFYQMPYET-GFCCVEGCSA-N	305.378	0.646	0	40	DCAB	
CN(C)[C@@H](CNC(=O)C1=NNC(=O)CC1)c1cccc(F)c1	65608190	JRQSYKVLRJAHDO-ZDUSSCGKSA-N	306.341	0.811	0	40	DCAB	
CN1CCN(CCNC(=O)[C@@H]2CSc3ccccc3O2)CC1	69513264	UWMWFYDZLAOSRO-AWEZNQCLSA-N	321.446	0.903	0	40	DCAB	
O=C(CN1CCSCC1)NC1CCC2(CC1)OCCO2	69703547	JEVHLEQFFCPDBP-UHFFFAOYSA-N	300.424	0.837	0	40	DCAB	
CS(=O)(=O)NCCSc1nnnn1Cc1ccccc1	69978574	PCKXYOBFYPUZGB-UHFFFAOYSA-N	313.408	0.363	0	40	DCAB	
CN(C)C[C@@H]1CN(Cc2nc(-c3cccnc3)no2)CCO1	71878840	ZMZOJDOHFTYESZ-CYBMUJFWSA-N	303.366	0.894	0	40	DCAB	
CN1C[C@@]2(CCCN(CC(=O)Nc3cnn(C)c3)C2)OC1=O	72151202	LJNGDVPTWPRCDW-CQSZACIVSA-N	307.354	0.275	0	40	DCAB	
CN(C)S(=O)(=O)NC1CCN(C(=O)c2ccccc2)CC1	75057844	ZXEGVWHJZUQZHW-UHFFFAOYSA-N	311.407	0.687	0	40	DCAB	
CSC[C@@](C)(O)CNC(=O)C(=O)NCc1ccc(F)cc1	75157326	CNRIJWDXQBXSLW-AWEZNQCLSA-N	314.382	0.672	0	40	DCAB	
C[C@@H]1CN(C(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)C[C@H]1N(C)C	76050941	HLVXECUUTVUYEA-JHJVBQTASA-N	317.455	0.067	0	40	DCAB	
CC(C)N1C(=O)N[C@@]2(CCN(CCN3CCCCC3)C2)C1=O	89869844	LTBFUYSZOINABW-MRXNPFEDSA-N	308.426	0.877	0	40	DCAB	
COCCn1cc2c(n1)[C@@H](CNC(=O)N1CCCC1)OCC2	96044339	HTLDTINPSMXZHD-CYBMUJFWSA-N	308.382	0.949	0	40	DCAB	
CN(C)C(=O)CO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccoc1	96057851	LZBVELGTNQGDAF-GZBFAFLISA-N	322.361	0.756	0	40	DCAB	
CN(C)C(=O)CN1C(=O)C[C@@H]2[C@@H]1CCN2CCc1ccccc1	96183910	MTVDHTJFCKVLKU-JKSUJKDBSA-N	315.417	0.993	0	40	DCAB	
CN(C)C(=O)CN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)c1cscn1	96246026	JQOJNXQXCURBLD-QWRGUYRKSA-N	322.390	0.047	0	40	DCAB	
Cc1nc(CN2CCO[C@@H]3CN(CCO)CC[C@@H]3C2)cs1	96249697	UPVCKCWWZNLVIK-UKRRQHHQSA-N	311.451	0.967	0	40	DCAB	
CC(C)c1nc2n(n1)CCC[C@H]2NS(=O)(=O)c1ccnn1C	97142414	YJJKVFCBQNISMH-SNVBAGLBSA-N	324.410	0.948	0	40	DCAB	
Cn1cc([C@@]2(C)CN(CC(=O)NCc3ccco3)CCO2)cn1	98020323	HTYSHXZIAUEILU-MRXNPFEDSA-N	318.377	0.877	0	40	DCAB	
CC(C)CN1CCO[C@@H](CNS(=O)(=O)C[C@H]2CCOC2)C1	106790860	OCRJMGAGSXRBDS-KBPBESRZSA-N	320.455	0.299	0	40	DCAB	
CS(=O)(=O)N1CC[C@]2(CCC[C@H]2C(=O)N2CCOCC2)C1	108532173	HBSFGHGTLBHAAG-GXTWGEPZSA-N	316.423	0.297	0	40	DCAB	
CC(=O)Nc1ccc(OCc2ncc(CC(=O)O)c(=O)[nH]2)cc1	217385424	XDQVHOAKCLIWST-UHFFFAOYSA-N	317.301	0.934	0	40	DCAB	
Cn1cnc(S(=O)(=O)NC[C@@H]2Cc3ccccc3CO2)c1	225787064	WMKPQYIDRLHBMT-ZDUSSCGKSA-N	307.375	0.840	0	40	DCAB	
CN1CCN(CC2=Cc3ccccc3OC2)C[C@H](C(N)=O)C1	257206933	BFNMACLQQBTCTG-OAHLLOKOSA-N	301.390	0.811	0	40	DCAB	
CS(=O)(=O)c1cn[nH]c1[C@@H]1CCN(C(=O)c2ccccn2)C1	257303267	SGLHRYLCDJUDJC-SNVBAGLBSA-N	320.374	0.838	0	40	DCAB	
O=C(c1ccnnc1)N1C[C@@H]2OCC(=O)N(c3ccccc3)[C@H]2C1	257318562	VOMASPKBXPBQSN-GJZGRUSLSA-N	324.340	0.733	0	40	DCAB	
CC(=O)N1Cc2ccnn2[C@H](CCNC(=O)N2CCCC2)C1	306124998	CEGGILCQKSTCJL-CYBMUJFWSA-N	305.382	0.982	0	40	DCAB	
Cn1c(=O)c(CN2CCOC[C@@H]2CC(N)=O)cc2ccccc21	515178504	SDXOQTURNVZRHQ-AWEZNQCLSA-N	315.373	0.615	0	40	DCAB	
COC(=O)c1cn(NC(=O)c2cccnc2)cc2c(O)nnc1-2	524733005	LAVVAZSHMPWDQQ-UHFFFAOYSA-N	313.273	0.654	0	40	DCAB	
CCCc1nnc(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@@H]32)s1	575423102	OAXQYFYYWPBZCR-RQJHMYQMSA-N	318.449	0.351	0	40	DCAB	
CC(C)N1C[C@]2(CCN(C(=O)c3ccnn3C)C2)COCC1=O	2037985123	YHDVUGAHQAKZBC-MRXNPFEDSA-N	320.393	0.520	0	40	DCAB	
CN(c1ccccn1)C1CCN(C[C@H]2CNC(=O)CO2)CC1	2086861182	QDTBCHXFUKGGPC-CQSZACIVSA-N	304.394	0.497	0	40	DCAB	
COC(=O)C1=C[C@H](O)[C@]23C[C@H]1[C@](C)(CO)[C@@H]2CC[C@@H]3C(=O)OC	4829896	RPRKMIRJBCDBPO-MFOYBPGQSA-N	324.373	0.664	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc(=O)n(CC(=O)c2ccc[nH]2)c1	9479627	NQIXZKOLYPSOAU-UHFFFAOYSA-N	309.347	0.310	0	40	DCAB	
COc1ccccc1CNC(=O)Cn1ncc2cccn2c1=O	12143244	RVHFEYHZDVFULV-UHFFFAOYSA-N	312.329	0.821	0	40	DCAB	
O=C(CN1CCOCC1)NC(=O)Nc1ccc2c(c1)OCCO2	12683096	CCNFTPDQYSPGEV-UHFFFAOYSA-N	321.333	0.438	0	40	DCAB	
COC(=O)[C@@H]1CCCN1C(=O)CN1C(=O)c2ccccc2C1=O	24928626	GLEJXLVYMQMWPB-LBPRGKRZSA-N	316.313	0.447	0	40	DCAB	
CC(=O)NCCNC(=O)[C@@H]1CC(=O)N(c2ccc(C)c(F)c2)C1	27672215	OVFPNPNXDMNAAR-GFCCVEGCSA-N	321.352	0.739	0	40	DCAB	
COC(=O)C1CCN(C(=O)Cn2nnc(-c3ccco3)n2)CC1	32769846	VFOZBOSXIHEUIX-UHFFFAOYSA-N	319.321	0.345	0	40	DCAB	
O=C(c1cc(Br)c[nH]1)N1CCN(CCO)CC1	35187911	ARXMBAQLTQYEQD-UHFFFAOYSA-N	302.172	0.527	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=O)CCC(=O)c2ccccc2)CC1	40473117	UJHQNRIMOBFDQF-UHFFFAOYSA-N	324.402	0.753	0	40	DCAB	
C[C@H]1CN(CCNC(=O)CN2CCSC2=O)C[C@@H](C)O1	41943740	HMIINONVGPPWNL-PHIMTYICSA-N	301.412	0.381	0	40	DCAB	
O=C(O)[C@H]1CN(C(=O)Cn2ccc(C(F)(F)F)n2)CCO1	43702202	AGJALSNJLHWIDY-SSDOTTSWSA-N	307.228	0.214	0	40	DCAB	
COc1cccc(S(=O)(=O)NC[C@H]2CCS(=O)(=O)C2)c1	44456967	FPHGAPBCAQCSSZ-SNVBAGLBSA-N	319.404	0.408	0	40	DCAB	
CN(C(=O)[C@@H]1COc2ccccc2O1)[C@@H]1CCS(=O)(=O)C1	44873143	YQMVGHOJJLONAV-MFKMUULPSA-N	311.359	0.472	0	40	DCAB	
O=C(NCC(F)(F)F)[C@H]1CCCN1Cc1nnnn1C1CC1	54991923	PRZNIGAKSVUQGE-SECBINFHSA-N	318.303	0.651	0	40	DCAB	
C[C@@H](NC(=O)Cn1cnc2c(cnn2C)c1=O)c1ccncc1	58225674	ZVYDMTKUQDIADJ-SNVBAGLBSA-N	312.333	0.402	0	40	DCAB	
CN1CCO[C@@H](CNC(=O)COc2ccc(F)cc2F)C1	58295293	DGCKIKZKDIGNCC-NSHDSACASA-N	300.305	0.790	0	40	DCAB	
NC(=O)CN1C(=O)N[C@@](c2ccccc2)(C(F)(F)F)C1=O	60361679	KZOZOEAZJGFCOY-LLVKDONJSA-N	301.224	0.481	0	40	DCAB	
COc1ccc([C@@H](C)NC(=O)Cn2[nH]c(=O)ccc2=O)cc1F	65479465	KNRBFZFROUDWFH-SECBINFHSA-N	321.308	0.562	0	40	DCAB	
Cc1nn(C)c(C)c1CCC(=O)N(C)[C@@H]1CCS(=O)(=O)C1	65604393	PDVVGJGPBYNFDP-GFCCVEGCSA-N	313.423	0.615	0	40	DCAB	
O=C1C[C@H](c2ccccc2)N(C(=O)[C@@H]2COCCO2)CCN1	71821278	YHZOAKPEPATMTQ-KGLIPLIRSA-N	304.346	0.492	0	40	DCAB	
CCN1CCN(C[C@@H](C)CNC(=O)NC[C@@H]2CCCO2)CC1	71920296	HSPFMSDZQGOZIA-GJZGRUSLSA-N	312.458	0.738	0	40	DCAB	
O[C@H](COc1ccc2c(c1)OCO2)CN1CC(n2cccn2)C1	72254017	MIURIKYQPUOFAF-ZDUSSCGKSA-N	317.345	0.908	0	40	DCAB	
COCCN1C[C@H](C(=O)NCc2c(C)cc(C)[nH]c2=O)CC1=O	72274673	BUFBYYVBMDRRGE-GFCCVEGCSA-N	321.377	0.103	0	40	DCAB	
O=S(=O)(N1CCOCC1)N1CCC[C@H](c2ccn[nH]2)C1	72385310	SUXVLYDFEJXIHW-NSHDSACASA-N	300.384	0.166	0	40	DCAB	
Cc1cccc(C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)n1	73893441	FDCBGQAJTPJDBC-AWEZNQCLSA-N	303.362	0.853	0	40	DCAB	
Cc1nn(C)c(C)c1C[C@H](C)NC(=O)N[C@H]1CCCCNC1=O	80578215	HOSWTXKUFXMCTP-HZMBPMFUSA-N	321.425	0.936	0	40	DCAB	
CN(C(=O)NC[C@H]1Cc2ccccc2O1)[C@@H]1CCS(=O)(=O)C1	89335161	VKVGFNVBWCOXPM-CHWSQXEVSA-N	324.402	0.819	0	40	DCAB	
CC(=O)c1csc(C(=O)N2CCn3c(nn(C)c3=O)C2)c1	95446885	BWMWPXRTWMOAEC-UHFFFAOYSA-N	306.347	0.502	0	40	DCAB	
C[C@@](NS(=O)(=O)c1ccccn1)(C(N)=O)c1ccccc1	95972588	ZTRXXRSDZOXLBX-AWEZNQCLSA-N	305.359	0.761	0	40	DCAB	
Cn1cncc1CN1CCc2nnc(Cn3cccc3)n2CC1	96084977	VEFGXDYHEAPIEI-UHFFFAOYSA-N	311.393	0.920	0	40	DCAB	
CO[C@](C)(CNC(=O)CN1C(=O)CCC1=O)c1ccccc1F	96123459	ZNQFLKMTVHZEJP-MRXNPFEDSA-N	322.336	0.953	0	40	DCAB	
Cc1nnc(O)c(C(=O)N[C@@H]2CCc3nnc(C)n3C2)c1C	97199043	VKYLEJPDYLCADT-SNVBAGLBSA-N	302.338	0.444	0	40	DCAB	
CCOC(=O)C1=NN[C@@H]2C(=O)N(c3ccccc3CC)C(=O)[C@@H]12	100998007	LEYBITBXYNKQLF-NEPJUHHUSA-N	315.329	0.629	0	40	DCAB	
O=C1C[C@@H](N[C@H]2CCS(=O)(=O)C2)C(=O)N1c1ccccc1	102439425	WBHBBEUMIDCPBF-CMPLNLGQSA-N	308.359	0.095	0	40	DCAB	
C[C@H]1COCCN1CCNc1cc(N2CCC[C@H]2CO)ncn1	106906039	SGMXDLWMCRAGGB-KBPBESRZSA-N	321.425	0.570	0	40	DCAB	
CC(=O)N[C@H](C(=O)NC[C@H](C)N1C[C@@H](C)O[C@H](C)C1)C(C)C	109027496	TUYOCKFILANZFW-JLNYLFASSA-N	313.442	0.761	0	40	DCAB	
CN(C)C(=O)CO[C@H]1CCOC2(C1)CN(Cc1cnn(C)c1)C2	248056714	YIWSXOSJTRVSBZ-AWEZNQCLSA-N	322.409	0.258	0	40	DCAB	
CN1CCC(N2C[C@@H]3OCC(=O)N(C4CCOCC4)[C@H]3C2)CC1	257240619	HUIOAMYLPRYTTP-HOTGVXAUSA-N	323.437	0.171	0	40	DCAB	
CCCn1nc(C)c(C(=O)N2CCN(C)C[C@H](C(N)=O)C2)c1C	257319717	VTTYJHRIIZMHPQ-ZDUSSCGKSA-N	321.425	0.399	0	40	DCAB	
CC(=O)N[C@@H](C)C(=O)N1CCN(CC(F)(F)F)C[C@@H](C)C1	331935123	WUVURZOMZZPBHE-ZJUUUORDSA-N	309.332	0.854	0	40	DCAB	
O=C(Cc1ccccc1O)N1CCC[C@@H](n2cc(CO)nn2)C1	332396037	LORCRJCHEAZVJS-CQSZACIVSA-N	316.361	0.882	0	40	DCAB	
Cc1cc(OC2CCN(C(=O)[C@H]3CCC(=O)N3)CC2)nc(C)n1	390826666	OIOCXCFIFJAIBI-CYBMUJFWSA-N	318.377	0.742	0	40	DCAB	
CN(C)c1ncc(NC(=O)c2ccc(S(N)(=O)=O)cc2)cn1	390833967	PKVLBRMHWNLTHH-UHFFFAOYSA-N	321.362	0.442	0	40	DCAB	
O=C1[C@H]2[C@H](C(=O)N1c1ccccc1)[C@@]1(C3OCCO3)C=C[C@H]2O1	409306213	PHUVQVQMYVZZOM-HPTBWKMGSA-N	313.309	0.873	0	40	DCAB	
C[C@@H]1CN(C)C[C@H](C(=O)N2CCC[C@@H](C(=O)NCC3CC3)C2)O1	527542967	RRLZRBYIGBNATI-BPLDGKMQSA-N	323.437	0.470	0	40	DCAB	
Cn1cc([C@@H]2CN(C(=O)Cn3cnnc3O)CC2(C)C)cn1	566454701	CAXQMDWILULGAF-NSHDSACASA-N	304.354	0.369	0	40	DCAB	
CN(C)C(=O)NC[C@H]1CN(Cc2cnn(C)c2)Cc2ccnn21	585112842	WAEUSZAWGDFMNK-AWEZNQCLSA-N	317.397	0.445	0	40	DCAB	
CS(=O)(=O)NC1CC2(CCN(C(=O)c3cc[nH]n3)CC2)C1	1565544563	NDCKCTVZPNKBTQ-UHFFFAOYSA-N	312.395	0.344	0	40	DCAB	
COCC(=O)N1CC[C@H]2C[C@@H](c3ccnc(N(C)C)n3)O[C@@H]2C1	2055756438	NMMIQBCVRHIUQZ-FPMFFAJLSA-N	320.393	0.868	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2C[C@@H]3C[C@@H](C2)C(=O)NC3=O)cc1	1563745	OSPKWPGDONGBRE-QWRGUYRKSA-N	308.359	0.278	0	40	DCAB	
O=C(O)CNC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3	2124477	OEJJMTXJVBHCSO-UHFFFAOYSA-N	317.297	0.861	0	40	DCAB	biogenic
COCCCNC(=O)CCNS(=O)(=O)c1ccc(C)cc1	3036047	FUOUOCAKHQQTLW-UHFFFAOYSA-N	314.407	0.816	0	40	DCAB	
COc1ccc(-n2nnc3c(SCC(N)=O)ncnc32)cc1	4166740	YEJQNQFZABFJNA-UHFFFAOYSA-N	316.346	0.797	0	40	DCAB	
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1NC(C)=O	4530867	XCDVOAZVARITEI-NMHRLERGSA-N	323.345	0.338	0	40	DCAB	
Nc1nc(N)nc(SCC(=O)NCCc2ccccc2)n1	4922394	RPAZMZCZLAAVNX-UHFFFAOYSA-N	304.379	0.487	0	40	DCAB	
COc1ccc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c(OC)c1	5018712	SAEBQDSUBNLQQG-BJMVGYQFSA-N	306.274	0.681	0	40	DCAB	
Nc1cc(=O)[nH]c(SCC(=O)Nc2cccc(C(=O)O)c2)n1	6622483	VOIUZXXENYTCDH-UHFFFAOYSA-N	320.330	0.781	0	40	DCAB	
COc1ccc(S(=O)(=O)N(C)CC(=O)N(C)C)cc1OC	7309415	AIYSZKXLLQAMFZ-UHFFFAOYSA-N	316.379	0.413	0	40	DCAB	
CCOC(=O)Cc1csc(NC(=O)c2ccc(=O)n(C)n2)n1	12169771	OLTSKMPJJRBJSA-UHFFFAOYSA-N	322.346	0.595	0	40	DCAB	
O=C1N=c2cc(Cl)ccc2=C1NNc1ccc(C(=O)O)cc1	13120531	CLVJPCWJBBXLJK-UHFFFAOYSA-N	315.716	0.923	0	40	DCAB	
COCCn1nc(C(=O)NCc2nc(C)cs2)ccc1=O	21482933	ZUMCJDLQPDSSIX-UHFFFAOYSA-N	308.363	0.585	0	40	DCAB	
C/C=C\C(=O)OCCN1CCN(CCOC(=O)/C=C\C)CC1	23479063	WWISGWIJCZCZFE-GLIMQPGKSA-N	310.394	0.843	0	40	DCAB	
CCCNC(=O)[C@H](C)NC(=O)c1ccc2c(c1)C(=O)N(C)C2=O	32738229	BBBMNYFNMLOOOJ-VIFPVBQESA-N	317.345	0.557	0	40	DCAB	
CS(=O)(=O)N1CCC(NC(=O)CSC(F)(F)F)CC1	32963526	NSMIDDLTKMTJKP-UHFFFAOYSA-N	320.358	0.780	0	40	DCAB	
Cc1ccc(C(=O)NCCCN(C)S(C)(=O)=O)c(O)c1	40516466	TYHOOEUNAMEKJR-UHFFFAOYSA-N	300.380	0.712	0	40	DCAB	
Cc1cc(C)n2nc(C(=O)NC[C@@H](C)N3CCCC3)nc2n1	40540842	KZOUNSTWFJLCGU-GFCCVEGCSA-N	302.382	0.955	0	40	DCAB	
CN(Cc1ccncc1)C(=O)[C@H]1CCCN(S(C)(=O)=O)C1	42392618	HABCQXURBGDGBM-ZDUSSCGKSA-N	311.407	0.712	0	40	DCAB	
C[C@@H](NC(=O)c1cccnc1N1CCOCC1)C(=O)N(C)C	48220771	JGMDAFBRRUIUBA-LLVKDONJSA-N	306.366	0.125	0	40	DCAB	
C[C@@H](NC(=O)CN1CCN(CCO)CC1)c1ccc(F)cc1	48615844	HWINIXBUJCNYFK-CYBMUJFWSA-N	309.385	0.613	0	40	DCAB	
C[C@@H]1CN(C(=O)C2(NS(C)(=O)=O)CCCCC2)CCO1	57255429	PARYQKPKTDMSKX-LLVKDONJSA-N	304.412	0.486	0	40	DCAB	
Cc1oc(CNS(=O)(=O)C[C@@H]2CCCO2)cc1C(=O)O	63155562	KUYAFUUFQGZGIQ-VIFPVBQESA-N	303.336	0.885	0	40	DCAB	
O=C(Nc1nnc(C(F)(F)F)[nH]1)[C@@H]1CC(=O)N(C2CC2)C1	65434090	VUUOOSVZSOSMRK-RXMQYKEDSA-N	303.244	0.773	0	40	DCAB	
COC(=O)c1c(S(=O)(=O)N2CCCCCC2)cnn1C	67245801	HHGNVGNBUVQJGF-UHFFFAOYSA-N	301.368	0.771	0	40	DCAB	
Cn1nc(C(C)(C)C)cc1NC(=O)CN1CCN(CCO)CC1	69951094	YJWUYVKJEGXSAQ-UHFFFAOYSA-N	323.441	0.266	0	40	DCAB	
CC[C@@H](O)CN1CCN(C(=O)CCNCC(F)(F)F)CC1	70003979	DTCGZFJCOBJXCC-LLVKDONJSA-N	311.348	0.444	0	40	DCAB	
C[C@H](O)CN1CCN(C[C@H](O)COCc2cccs2)CC1	71877164	OERKKAULKQRDJC-KBPBESRZSA-N	314.451	0.624	0	40	DCAB	
O=C(N[C@H]1CC(=O)N(CCN2CCOCC2)C1)c1cccs1	72288532	ZUHFFCRMXJXYGW-LBPRGKRZSA-N	323.418	0.411	0	40	DCAB	
CCO[C@@H]1C[C@@H](NC(=O)c2cn(CC(=O)N(C)C)nn2)C1(C)C	75143250	LACPVOGDQXEZJK-VXGBXAGGSA-N	323.397	0.300	0	40	DCAB	
COc1ccccc1[C@H]1C[C@@H]1C(=O)N1CCN(CCO)CC1	75604815	GDMAUJYSURMVPL-CABCVRRESA-N	304.390	0.935	0	40	DCAB	
O=C(Cn1cnc(C2CCC2)cc1=O)NCC(=O)N1CCCC1	89701700	FTNVTUTXRJIDFD-UHFFFAOYSA-N	318.377	0.249	0	40	DCAB	
COCc1nc2n(n1)CCC[C@H]2NS(=O)(=O)CC1CCC1	93019570	MUGVDBKFZFEXED-LLVKDONJSA-N	314.411	0.979	0	40	DCAB	
CC(=O)Nc1nc(C(=O)OCCCNS(C)(=O)=O)cs1	95377414	UOOPVXKLGMCZPN-UHFFFAOYSA-N	321.380	0.198	0	40	DCAB	
CC[C@H]1CN(C(=O)CN(C)c2ncnc3[nH]cnc23)CCO1	95955488	BFLNBQHTBHMBQK-JTQLQIEISA-N	304.354	0.427	0	40	DCAB	
COCC(=O)N1CCc2onc(CNc3ncccn3)c2C1	96084825	SCAGUDCWRVJCRZ-UHFFFAOYSA-N	303.322	0.608	0	40	DCAB	
CN(C)C(=O)CN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1cnn(C)c1	96186268	PXDYTISWLMBYCO-ZIAGYGMSSA-N	319.409	0.074	0	40	DCAB	
CN(C)C(=O)COCc1nnc2n1CCN(Cc1ccoc1)C2	96259023	OTROOUMQHOTDEV-UHFFFAOYSA-N	319.365	0.492	0	40	DCAB	
Fc1cnc(N2CCCn3c(nnc3Cn3cccn3)C2)nc1	96259661	CFSXCAZBUDFRJU-UHFFFAOYSA-N	314.328	0.862	0	40	DCAB	
Cc1nccc(N2CCN(C(=O)NCc3ccnn3C)CC2)n1	97376487	VGDQWIGLMSCMJB-UHFFFAOYSA-N	315.381	0.550	0	40	DCAB	
CCOc1cccc(CNC(=O)CSc2n[nH]c(=O)n2C)c1	97493845	SVSDQGAXUQIOGZ-UHFFFAOYSA-N	322.390	0.916	0	40	DCAB	
Cc1cc(B(O)OC(C)(C)C(C)(C)O)cnc1[C@@H]1CNCCO1	200306838	HTVBQRVAEDCPQN-ZDUSSCGKSA-N	322.214	0.305	0	40	DCAB	
CCC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1N(C=O)Cc1ccccc1	217410358	QBKJSZMRVCWABV-KBPBESRZSA-N	324.402	0.337	0	40	DCAB	
O=C(O)CN1CCC2(CC1)C[C@@H](O)[C@H](c1ccccc1)NC2=O	257244148	IKCQODQKSHEMLS-HIFRSBDPSA-N	318.373	0.775	0	40	DCAB	
COCC(=O)N1CCC[C@@H](c2cnc(N3CCOC3=O)cn2)C1	257281209	OOCVJTVMRKFKJF-LLVKDONJSA-N	320.349	0.786	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCC[C@](C)(c3cc[nH]n3)C2)c1	257318253	VNCQFLXOZJVJFW-ZDUSSCGKSA-N	309.395	0.886	0	40	DCAB	
Cn1c(=O)[nH]c2ccc(C(=O)N3CCC[C@H](C(=O)O)C3)cc21	261829081	OCXMEYULRZVSTQ-JTQLQIEISA-N	303.318	0.803	0	40	DCAB	
CC1(C)C[C@H](S(=O)(=O)NCC[C@]2(O)CCCOC2)CO1	585123415	PSYYSOLLUAIHFO-WCQYABFASA-N	307.412	0.405	0	40	DCAB	
CCc1ccccc1S(=O)(=O)N1C[C@H]2C(=O)NC(=O)[C@H]2C1	585140718	JYKCLOWZJYTKSE-PHIMTYICSA-N	308.359	0.142	0	40	DCAB	
O=C(Cn1ncccc1=O)N[C@H]1CCN(Cc2ccsc2)C1	618256978	NLMYKOHSBWJGAN-ZDUSSCGKSA-N	318.402	0.696	0	40	DCAB	
O=C(C1CC(O)C1)N1C[C@H]2OCC[C@H]2[C@H](C(=O)N2CCCC2)C1	1565544604	MVZYLDBRZRYVGS-MMCPYJTDSA-N	322.405	0.243	0	40	DCAB	
NC(=O)N[C@@H]1C[C@@H](Oc2cccnc2)[C@H](O)[C@H]1N1CCCCC1	1848354671	ZYHLDJPMAZCHAA-KBXIAJHMSA-N	320.393	0.485	0	40	DCAB	
C[C@H](O)Cn1c(NCc2ccco2)nc2c1c(=O)[nH]c(=O)n2C	4318051	LKXCXMKURJAEPZ-QMMMGPOBSA-N	319.321	0.009	0	40	DCAB	
CC(=O)O[C@H]1[C@H]([C@@H]2COC(=S)O2)O[C@H]2OC(C)(C)O[C@@H]21	4933580	LASRVJJVNCSBHU-WLRJLXCNSA-N	304.320	0.495	0	40	DCAB	
Cn1c2c(c(=O)n(C)c1=O)[C@H]1c3cc(N)ccc3OC[C@H]1CO2	6623961	KTIHGMHJGBNFNA-QPUJVOFHSA-N	315.329	0.199	0	40	DCAB	biogenic
O=S(=O)(c1ccc(SCCO)nc1)N1CCOCC1	7985233	SGGRVBCAGPMULA-UHFFFAOYSA-N	304.393	0.187	0	40	DCAB	
Cc1ccc(O)c(C(=O)N2CCC(NS(C)(=O)=O)CC2)c1	10416867	CYBIXMIZOPVXBZ-UHFFFAOYSA-N	312.391	0.854	0	40	DCAB	
COc1ccc(C)cc1CN(C)CC(=O)N1CCNC(=O)C1	11439698	JDHUELVSBAVCSJ-UHFFFAOYSA-N	305.378	0.394	0	40	DCAB	
Cc1ncncc1C(=O)N1CCO[C@@H](C(=O)NC2CCCC2)C1	19750420	DMQNKFAXYVRHSB-CQSZACIVSA-N	318.377	0.685	0	40	DCAB	
O=C(O)CCCNS(=O)(=O)c1ccc2nc(O)oc2c1	20218854	UTNYRJLKHOLTAB-UHFFFAOYSA-N	300.292	0.677	0	40	DCAB	
OCCN1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1	23053344	QWBPELPSLADVMZ-UHFFFAOYSA-N	316.287	0.257	0	40	DCAB	
COc1ccc(NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)cn1	25896953	PFIUJVXRHPDKQJ-JTQLQIEISA-N	313.379	0.700	0	40	DCAB	
CC(C)Cn1c(N)c(C(=O)CN2CCCCCC2)c(=O)[nH]c1=O	28900969	AUMIXVSHYNLUAX-UHFFFAOYSA-N	322.409	0.834	0	40	DCAB	
COc1ccc([C@H](NC(=O)CN2CCNC(=O)C2)C(C)C)cc1	28932754	RWZQIZLOQCFPBI-QGZVFWFLSA-N	319.405	0.940	0	40	DCAB	
CC(C)CNC(=O)Cn1nnn(-c2ccccc2Cl)c1=O	29950393	KZZRUKOQEAYDTR-UHFFFAOYSA-N	309.757	0.855	0	40	DCAB	
O=C(CCNC1=NS(=O)(=O)c2ccccc21)Nc1cn[nH]c1	30663525	KRWWRUTUBOGBKA-UHFFFAOYSA-N	319.346	0.477	0	40	DCAB	
NC(=O)[C@H]1CC(=O)Nc2nc(Nc3ccc(F)cc3)[nH]c(=O)c21	40399791	WIXOQNHQWRBBAG-QMMMGPOBSA-N	317.280	0.564	0	40	DCAB	
O=C(NC[C@H]([C@@H]1CCOC1)N1CCOCC1)Nc1cccnc1	40490225	MRONVTYCXJVCEC-UKRRQHHQSA-N	320.393	0.940	0	40	DCAB	
CCNC(=O)NC(=O)CSc1nc2nc(C)c(C)c(C)n2n1	40539706	XJLTURUTSAEVDJ-UHFFFAOYSA-N	322.394	0.987	0	40	DCAB	
O=C(CCn1nnc2ccccc2c1=O)NC[C@@H]1CCOC1	41371661	NARGFTNZPBCHTM-NSHDSACASA-N	302.334	0.334	0	40	DCAB	
COc1cccc(N2CCN(C(=O)c3cn(C)nn3)CC2)c1	44443169	IDQYEMGVWMMNFM-UHFFFAOYSA-N	301.350	0.786	0	40	DCAB	
O=C(O)[C@H]1[C@H]2C=C[C@]3(CN(CCCn4ccnc4)C(=O)[C@H]13)O2	45202183	HNARYFHSHQGQAZ-OXJKWZBOSA-N	303.318	0.140	0	40	DCAB	
CN1C[C@@H](C(=O)N2CCC(CN3CCOCC3)CC2)CC1=O	48483398	BIIPTWKEPNSSBM-AWEZNQCLSA-N	309.410	0.036	0	40	DCAB	
CCc1cccc(N2C[C@@H](C(=O)NC(C)(C)C(N)=O)CC2=O)c1	57050948	VCCQLPANFLBXBQ-LBPRGKRZSA-N	317.389	0.982	0	40	DCAB	
COc1c(CNCCCN(C)S(C)(=O)=O)c(C)nn1C	58297538	XHVRBEVQXRJKQX-UHFFFAOYSA-N	304.416	0.108	0	40	DCAB	
O=C(COc1cc(F)cc(F)c1)N[C@H]1CCS(=O)(=O)C1	58343695	XUVDOBSQSRANEZ-JTQLQIEISA-N	305.302	0.647	0	40	DCAB	
Cc1noc(C)c1CN1CCN(C(=O)c2ccc(=O)[nH]n2)CC1	65401535	ZRYRQJVZYCYZRN-UHFFFAOYSA-N	317.349	0.333	0	40	DCAB	
Cn1ncc2c(=O)[nH]c(CN3CCO[C@H]4CCCC[C@@H]43)nc21	65415516	MBOFAVLDYLZRMR-RYUDHWBXSA-N	303.366	0.800	0	40	DCAB	
CCNC(=O)CN1CCN(CC[S@@](=O)c2ccccc2)CC1	69433315	HURBWPNVUUCOPJ-QFIPXVFZSA-N	323.462	0.548	0	40	DCAB	
COc1cn(CC(=O)NC[C@H]2C[C@@H]3C=C[C@H]2C3)c(CO)cc1=O	71285424	CIOVCFSTYXBSCT-FRRDWIJNSA-N	318.373	0.678	0	40	DCAB	
CCN1CCO[C@@H](CNCc2ccc(S(C)(=O)=O)cc2)C1	71880816	WBSNEWLXUIZCMM-AWEZNQCLSA-N	312.435	0.900	0	40	DCAB	
COc1cc(C)sc1C(=O)N1CCNC[C@@H]1C(=O)NC1CC1	72153900	AUZRDLFFVWIEIA-LLVKDONJSA-N	323.418	0.758	0	40	DCAB	
Cc1n[nH]c([C@H]2CN(CC(=O)NCc3ccccn3)CCO2)n1	76048095	IJJCVGWJNLRWRC-CYBMUJFWSA-N	316.365	0.198	0	40	DCAB	
C[C@@H]1CN(C(=O)Cn2nc3n(c2=O)CCCCC3)C[C@H]1N(C)C	84714312	VTLAMOWSTUQUCA-CHWSQXEVSA-N	321.425	0.180	0	40	DCAB	
O=C([C@@H]1CN(c2ncccn2)C[C@H]2OCC[C@H]21)N1CCCC1	96038868	OPULKKOCBNGPAY-BFHYXJOUSA-N	302.378	0.940	0	40	DCAB	
COCC(=O)N1CCC2(CC1)CN(Cc1ccccn1)CCO2	96048968	IDHUCKPZLRKJSY-UHFFFAOYSA-N	319.405	0.921	0	40	DCAB	
CNC(=O)CO[C@@H]1CO[C@]2(CCN(Cc3ccccn3)C2)C1	96072285	DWAMMAXUTMHNIJ-GOEBONIOSA-N	305.378	0.578	0	40	DCAB	
COCCNC(=O)[C@H]1CC(=O)N(c2cnn(CC(C)C)c2)C1	96192225	FMZODLVWQBUVDM-LBPRGKRZSA-N	308.382	0.655	0	40	DCAB	
O=C(NCC(F)(F)F)[C@@H]1CCCN(CCn2cncn2)C1	96441628	QXMXDBMDKABSFP-SNVBAGLBSA-N	305.304	0.669	0	40	DCAB	
C[S@](=O)C[C@@H](NC(=O)c1nccnc1N)c1ccccc1	96445514	YSFNWIYMVSOGBS-WSVYEEACSA-N	304.375	0.908	0	40	DCAB	
Cn1ccs/c1=N\C(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	102842585	ACGHFVQOJNZROH-CMDPQXRXSA-N	317.370	0.321	0	40	DCAB	
Cc1sc2nc(-c3cn(C)c(=O)[nH]c3=O)[nH]c(=O)c2c1C	103566082	VAOIUEHXMGNNAU-UHFFFAOYSA-N	304.331	0.655	0	40	DCAB	
COCC(=O)N1CCN(C(=O)NCc2ncccc2C)CC1	105288692	DGAMAXBKIMWTGZ-UHFFFAOYSA-N	306.366	0.390	0	40	DCAB	
COC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)OC)cc1	198482942	WAOPMPJJAQYFDR-SNVBAGLBSA-N	317.363	0.552	0	40	DCAB	
Cn1ccc(NS(=O)(=O)c2ccc(OCC(N)=O)cc2)n1	226687649	OUOSTNLCRJWEHQ-UHFFFAOYSA-N	310.335	0.085	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CN(Cc2ccco2)Cc2ccnn21	247558538	XXOGYROGFDOCTM-GFCCVEGCSA-N	310.379	0.582	0	40	DCAB	
COc1ccc([C@H]2CNCCN2C(=O)c2cncnc2O)cc1	257269918	MRYPDSKJKRXCAX-CQSZACIVSA-N	314.345	0.978	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(=O)C2CCC2)CCN(C2CCOCC2)C1	257290046	QBIVOYDQPWRFQU-AWEZNQCLSA-N	323.437	0.472	0	40	DCAB	
CCOc1ccc(CNC(=O)C(=O)NCCCCCO)cc1	408707369	NJVQSGOMEDTTKM-UHFFFAOYSA-N	308.378	0.980	0	40	DCAB	
CCN1CCC(NC[C@]2(CO)COCC3(CCC3)N2C)CC1	527943344	BKQIOGYGGMNRRZ-KRWDZBQOSA-N	311.470	0.676	0	40	DCAB	
CN1CCC[C@H](NC(=O)NCc2nnc(C3CC3)s2)C1=O	528020533	WPKLFDISQBZAJE-VIFPVBQESA-N	309.395	0.836	0	40	DCAB	
CNS(=O)(=O)[C@H]1CCN(Cc2cnc(OC)c(Cl)c2)C1	533098916	JTQBLXXXENNEIK-JTQLQIEISA-N	319.814	0.867	0	40	DCAB	
CN(C(=O)C1(c2cccc(F)c2)CC1)[C@@H]1CC[C@@H](C(N)=O)[C@@H]1O	585281527	YSPFCOSKEDVWHC-MCIONIFRSA-N	320.364	0.941	0	40	DCAB	
CS(=O)(=O)N1C[C@@H]2CCN(C(=O)c3ccsc3)[C@@H]2C1	1565543207	WIJZDRIAZUYNNZ-GXSJLCMTSA-N	300.405	0.854	0	40	DCAB	
CS(=O)(=O)Nc1ccccc1C(=O)OCC(=O)NC1CC1	5575159	MRCUQXPJUVXDAT-UHFFFAOYSA-N	312.347	0.494	0	40	DCAB	
NC(=O)c1c(NC(=O)c2ccc(=O)[nH]n2)sc2c1CCC2	6650939	NOPGODSDMNCQIL-UHFFFAOYSA-N	304.331	0.671	0	40	DCAB	
Nc1cc(=O)[nH]c(SCc2cc(=O)n3ccsc3n2)n1	8231166	MCTGTGLNYABESG-UHFFFAOYSA-N	307.360	0.714	0	40	DCAB	
C[C@H](C(=O)Nc1sccc1C(N)=O)N1CCC(C(N)=O)CC1	12791451	JOFULRJWKQEPOS-MRVPVSSYSA-N	324.406	0.371	0	40	DCAB	
COc1ccc(C(=O)Cn2cc(C)c(=O)[nH]c2=O)c(OC)c1	12971579	HQHNNCVNLZJAMO-UHFFFAOYSA-N	304.302	0.745	0	40	DCAB	
C[C@H](CNS(=O)(=O)c1ccc(F)cc1F)N1CCOCC1	24682078	HQAZVFSXIZWWBS-SNVBAGLBSA-N	320.361	0.964	0	40	DCAB	
CO[C@H]1C[C@H](OC(C)=O)[C@@H]([C@H](COC(C)=O)OC(C)=O)O1	25627566	UMNNUAUVUHIZGG-RVMXOQNASA-N	304.295	0.174	0	40	DCAB	
CN1N=C(C(=O)N2CCCN(C[C@@H]3CCCO3)CC2)CCC1=O	44911279	PRIWVUKZDBEHBM-ZDUSSCGKSA-N	322.409	0.308	0	40	DCAB	
COc1ccc([C@@H](NC(=O)CN(C)CC(N)=O)C2CC2)cc1	47496091	OWNWMFAVQJPADK-INIZCTEOSA-N	305.378	0.680	0	40	DCAB	
Cc1nc(CCNC(=O)N[C@H]2CCS(=O)(=O)C2)cs1	47594807	YDPNKSGLXDZMLR-JTQLQIEISA-N	303.409	0.480	0	40	DCAB	
CCN(CC)CCN(CC(C)C)C(=O)Cn1ccc(=O)[nH]c1=O	48964506	PLYRZEXOTVOEMQ-UHFFFAOYSA-N	324.425	0.363	0	40	DCAB	
CC(C)S(=O)(=O)NC[C@H]1CCCN([C@H]2C[C@@H](C)OC2=O)C1	51101049	VFNOCBMKPASBTH-UPJWGTAASA-N	318.439	0.730	0	40	DCAB	
CC(=O)NCC(=O)NCC(=O)N[C@@H](C)COc1ccccc1C	56997757	ANCSOGZIBRDGSR-LBPRGKRZSA-N	321.377	0.131	0	40	DCAB	
CCCNC(=O)NC(=O)CNc1ccc(F)cc1OCCO	58291860	BRJRQCQUDIPHJB-UHFFFAOYSA-N	313.329	0.845	0	40	DCAB	
Cc1nn(C)c(C)c1S(=O)(=O)NC[C@@H](C)N(C)C1CC1	65495725	LUHZDAFXKVCLQY-SECBINFHSA-N	300.428	0.798	0	40	DCAB	
CC(=O)NCC(=O)NCC(=O)Nc1cccc(-n2cccc2)c1	69367267	NPRXPAQNTYNYBX-UHFFFAOYSA-N	314.345	0.668	0	40	DCAB	
O[C@H](COCc1ccco1)CN1CCO[C@H](Cn2cccn2)C1	69372056	HJWSRRACEWBEPS-HOCLYGCPSA-N	321.377	0.755	0	40	DCAB	
CCO[C@@H](C)C(=O)NS(=O)(=O)c1ccccc1C(=O)OC	69525771	KGLQIRPEROWCPG-VIFPVBQESA-N	315.347	0.703	0	40	DCAB	
Cc1nnc(CN2CCN(C[C@@H](O)c3ccccc3)CC2)n1C	69739546	CTPNPSGLUXJPHX-MRXNPFEDSA-N	315.421	0.975	0	40	DCAB	
CC[C@H](O)CN1CCN(C(=O)CCNc2ncccn2)CC1	69969654	YWHJKDNRFXKETC-ZDUSSCGKSA-N	307.398	0.194	0	40	DCAB	
NC(=O)[C@H](CNC(=O)c1cnccn1)Cc1ccc(F)cc1	71826893	IQVHFJVVGFHFPA-NSHDSACASA-N	302.309	0.690	0	40	DCAB	
O=C(NCCn1nnn(-c2cccs2)c1=O)c1ccco1	72341011	OMWGBCKQFDNKTF-UHFFFAOYSA-N	305.319	0.514	0	40	DCAB	
CC(=O)N1CCN([C@H]2CN(CCN3CCCC3=O)C[C@@H]2C)CC1	76056667	QWLHFSVJICFTCZ-HOCLYGCPSA-N	322.453	0.093	0	40	DCAB	
Cc1nc(C(=O)N2CCN(S(C)(=O)=O)CC2)c(C)s1	95472437	DBBNJMNJXALPRS-UHFFFAOYSA-N	303.409	0.477	0	40	DCAB	
c1cc(CN2CCn3c(CN4CCOCC4)nnc3C2)co1	96058940	JAIAPOHRSZEPQA-UHFFFAOYSA-N	303.366	0.719	0	40	DCAB	
CNC(=O)[C@H]1C[C@@H]2CN(C(=O)Cc3cccs3)C[C@@H]2N1C	107196908	QYNWTSZTJIPHDG-RTXFEEFZSA-N	307.419	0.568	0	40	DCAB	
Cc1cc([C@H]2CN(S(=O)(=O)c3cn[nH]c3)CCO2)nc(C)n1	257304034	SJURSLKBFVWHCI-CYBMUJFWSA-N	323.378	0.579	0	40	DCAB	
CNC(=O)[C@]1(c2cnccn2)CCCN1Cc1cnn(C)c1	257309766	UCHVETLRYJQWRJ-OAHLLOKOSA-N	300.366	0.447	0	40	DCAB	
CC(C)Cn1nc2n(c(=O)c1=O)C[C@@H]1CCN(C(C)C)C[C@@H]21	306125819	DCYQOTMIQJZATB-QWHCGFSZSA-N	306.410	0.889	0	40	DCAB	
O=C(NC1CCC1)N[C@H]1CO[C@@H](CN2CCC(F)(F)C2)[C@@H]1O	514288997	MSUFKJMJFMYZQE-SDDRHHMPSA-N	319.352	0.307	0	40	DCAB	biogenic,in-vitro
O=C([C@H]1CC12CCS(=O)(=O)CC2)N1CC(OC(F)F)C1	567575981	LBJRMVCWMSRLNS-SECBINFHSA-N	309.334	0.651	0	40	DCAB	
C[C@@H](C(=O)N[C@H]1CCSC1=O)n1nc2c(cc1=O)CCC2	585150530	PDKUFOSFRSOMMY-KWQFWETISA-N	307.375	0.441	0	40	DCAB	
CNC(=O)C[C@]1(COC)CCCN1C(=O)c1nccc(C)n1	643576837	ZVPLQYLZFCRPOA-HNNXBMFYSA-N	306.366	0.542	0	40	DCAB	
NC1CCN(C(=O)NC[C@@]23CNC[C@]2(C(F)(F)F)C3)CC1	1551563153	VMYGMXCYKQYKDJ-VXGBXAGGSA-N	306.332	0.661	0	40	DCAB	
O=C(O)CCNC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	489241	VFLRSXUMXYRUDJ-MNOVXSKESA-N	305.334	0.452	0	40	DCAB	biogenic
CN(C(=O)COC(=O)c1cc(=O)[nH]c(=O)[nH]1)C1CCCCC1	3309100	SYTKFEROTOHOMQ-UHFFFAOYSA-N	309.322	0.011	0	40	DCAB	
CC1CCC2(CC1)NC(=O)N(CC(=O)N1CCOCC1)C2=O	3309900	AZIOASATZMBMBG-UHFFFAOYSA-N	309.366	0.346	0	40	DCAB	
Cc1ccc(N2C[C@H](NC(=O)NC(C)(CO)CO)CC2=O)cc1	4359976	NVRDCUWMSCZXSB-GFCCVEGCSA-N	321.377	0.143	0	40	DCAB	
CN(C)S(=O)(=O)c1cccc(C(=O)O[C@H]2CCOC2=O)c1	7655362	UYHAAMVUZMTHQC-NSHDSACASA-N	313.331	0.409	0	40	DCAB	
COCCCNC(=O)c1nc(S(C)(=O)=O)ncc1Cl	9304846	LSHCKWWASFDTET-UHFFFAOYSA-N	307.759	0.300	0	40	DCAB	
CNC(=O)[C@]1(C)CCCN1C(=O)Cn1nnc2ccccc21	19746791	GJGMRFQILOOCRN-HNNXBMFYSA-N	301.350	0.558	0	40	DCAB	
O=C(CCn1c(=O)[nH]c(=O)c2ccccc21)NC[C@H]1CCCO1	21898823	TYXSULCMASYGJP-LLVKDONJSA-N	317.345	0.375	0	40	DCAB	
Cn1cc(C(=O)NN2C(=O)N[C@](C)(c3ccccc3)C2=O)cn1	25875748	JOKSLXINBVCCPX-OAHLLOKOSA-N	313.317	0.532	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCCCn2cccn2)cc1C(N)=O	26824595	JZDUURWQXRDDFX-UHFFFAOYSA-N	322.390	0.659	0	40	DCAB	
C[C@@H]1NC(=S)N(Cc2ccc(N3CCN(C)CC3)nc2)C1=O	32778513	VACGCVCHYWRIPZ-NSHDSACASA-N	319.434	0.439	0	40	DCAB	
CCN(C(=O)Cn1nc(-n2cncn2)ccc1=O)c1ccccc1	40539773	RIMZHCMVVKQOCQ-UHFFFAOYSA-N	324.344	0.877	0	40	DCAB	
COc1cccc(NC(=O)[C@@H](C)Sc2nnc(O)[nH]c2=O)c1	41606010	JSQSHVXIKUDBNR-SSDOTTSWSA-N	322.346	0.998	0	40	DCAB	
CCOCc1ccccc1CNS(=O)(=O)N1CCOCC1	44911081	IYFVKLRAKDEPHD-UHFFFAOYSA-N	314.407	0.890	0	40	DCAB	
O=C(Cn1nc2ccccn2c1=O)N[C@@H]1CCN2CCCC[C@H]12	44941767	BYTIKICLGOHNRW-CHWSQXEVSA-N	315.377	0.239	0	40	DCAB	
CN(CC(=O)N1CCN(c2nccs2)CC1)c1cnccn1	48127116	CKDXCAZNTVVMTP-UHFFFAOYSA-N	318.406	0.718	0	40	DCAB	
COC(=O)CCNC(=O)Cn1nc(-c2ccccc2)ccc1=O	48381963	CHLNBUBMHRYNMB-UHFFFAOYSA-N	315.329	0.590	0	40	DCAB	
COCCn1c(=O)[nH]c2c(-c3ccccn3)nsc2c1=O	49410012	MHHCUAIHKDKDIW-UHFFFAOYSA-N	304.331	0.855	0	40	DCAB	
C[C@@H](C(=O)O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1	51658884	NMMLFPDQJLFHOZ-JTQLQIEISA-N	316.354	0.605	0	40	DCAB	
CCN(CC)C(=O)CN1C(=O)c2ccccc2CS1(=O)=O	58283295	QDOZRUBIVVWTPZ-UHFFFAOYSA-N	310.375	0.841	0	40	DCAB	
NC(=O)Cn1cc(NC(=O)NC[C@@H]2Cc3ccccc3O2)cn1	65429317	CZCUTDGHLSSLAX-LBPRGKRZSA-N	315.333	0.494	0	40	DCAB	
O=C(Cn1cc(-c2ccccc2)cn1)N[C@H]1CCS(=O)(=O)C1	65584821	BUBIVIASVTUURR-AWEZNQCLSA-N	319.386	0.853	0	40	DCAB	
CCNC(=O)CNC(=O)C(=O)Nc1cccc([C@@H](C)OC)c1	65623053	VSWYDKLRHWJYSB-SNVBAGLBSA-N	307.350	0.585	0	40	DCAB	
NC(=O)c1ccc(S(=O)(=O)N2CC[C@H](N3CCCC3)C2)cc1	66106002	NOBAXVCJRMVLHO-ZDUSSCGKSA-N	323.418	0.644	0	40	DCAB	
Cc1cc(C(=O)CN2CCN(CC(=O)NC3CC3)CC2)c(C)[nH]1	67961812	WARBHKBRVINHDJ-UHFFFAOYSA-N	318.421	0.710	0	40	DCAB	
CCOc1ccnc(N2CCN(C(=O)c3cc[nH]n3)CC2)n1	69598932	FESWLACGNQIMFU-UHFFFAOYSA-N	302.338	0.561	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)N(C)[C@@H](C)CS(C)(=O)=O	69872296	WDHMOEHPLVEJHS-ZETCQYMHSA-N	310.397	0.345	0	40	DCAB	
CCN1CCN(S(=O)(=O)c2csc(C(=O)O)c2)CC1	70156368	KXLJHOOALMQECN-UHFFFAOYSA-N	304.393	0.773	0	40	DCAB	
Cc1cn2c(n1)CC[C@H](NC(=O)COCc1nc(C)no1)C2	72284664	AABVMYVYVSAMOJ-NSHDSACASA-N	305.338	0.531	0	40	DCAB	
C[C@H](CNC(=O)N1CC(=O)N[C@H]2CCCC[C@@H]21)Cn1cccn1	95426881	KQLPTBKODVSGLH-RDBSUJKOSA-N	319.409	0.972	0	40	DCAB	
CCOC[C@H]1CC2(CCN(C(=O)CS(C)(=O)=O)CC2)CO1	96105913	WAVPYVXFORCARU-GFCCVEGCSA-N	319.423	0.465	0	40	DCAB	
CC(=O)NCC(=O)N1Cc2nccn2C[C@H](CN(C)C(C)C)C1	96188335	OTIILFBCXGZWIA-AWEZNQCLSA-N	321.425	0.318	0	40	DCAB	
CN(C)C(=O)CCCS(=O)(=O)CCC(=O)N1CCCCC1	97325383	LBTOVBQFHZGODF-UHFFFAOYSA-N	318.439	0.672	0	40	DCAB	
C[C@@H](CCO)CNS(=O)(=O)c1ccc2c(c1)OCCO2	97444574	CYYKCKYLTSZWOI-JTQLQIEISA-N	301.364	0.755	0	40	DCAB	
C[C@@H](CNS(=O)(=O)c1ccccc1F)N1CCN(C)CC1	97598535	RSDWICRAUKXYMG-LBPRGKRZSA-N	315.414	0.740	0	40	DCAB	
CCOC(=O)/C=c1/[nH]c(=O)/c(=C/c2ccc3c(c2)OCO3)s1	105739490	HRYFNOUBEFTECD-QXFGSWAMSA-N	319.338	0.338	0	40	DCAB	
CS(=O)(=O)N1CC[C@@H]2OCCN(Cc3ccncc3)[C@H]2C1	108528107	AIDBOGWXHPOEAZ-KBPBESRZSA-N	311.407	0.316	0	40	DCAB	
O=C(NCCn1ccc2ccoc2c1=O)[C@@H]1CCS(=O)(=O)C1	238821577	CTQPZJLZFYHVHV-LLVKDONJSA-N	324.358	0.145	0	40	DCAB	
CC(C)COCCN1CCS(=O)(=O)C[C@@H]1c1cnn(C)c1	242389404	ZWYMQYPWIDRXPD-CQSZACIVSA-N	315.439	0.864	0	40	DCAB	
CNC(=O)c1cccc([C@H]2CNCCN2Cc2cncn2C)c1	257254353	KCRSPKOSVBDPML-MRXNPFEDSA-N	313.405	0.926	0	40	DCAB	
CC(=O)N1C[C@@H]2CN(Cc3nccs3)CCN2[C@](C)(CO)C1	514288339	RBAKPGLAUIGUOC-ZFWWWQNUSA-N	324.450	0.242	0	40	DCAB	biogenic,in-vitro
COCCS(=O)(=O)N1CC[C@H](c2ccccc2)[C@H]1C(=O)O	548258535	AGZYKQZPZSOTLT-OLZOCXBDSA-N	313.375	0.905	0	40	DCAB	
O=S(=O)(C[C@H]1CCCO1)N[C@@H]1CNC[C@H]1c1ccccc1	562841427	KYCGWUFRLMMHRP-QLFBSQMISA-N	310.419	0.840	0	40	DCAB	
COCC(=O)NC[C@@H]1CN(C(=O)[C@H]2C[C@@H]2C)Cc2ccnn21	575406513	YDMNNLZMSAJIGX-UHTWSYAYSA-N	306.366	0.185	0	40	DCAB	
COc1nc(CNC(=O)c2cc(C3CC3)on2)nc(OC)n1	575604194	UHWNIYMANUIMAZ-UHFFFAOYSA-N	305.294	0.684	0	40	DCAB	
Cc1nn(C)cc1S(=O)(=O)N1CCC[C@H](n2ccnn2)CC1	1548442480	PAXTVDBDKLSYND-LBPRGKRZSA-N	324.410	0.736	0	40	DCAB	
O=C(NC[C@H]1Cn2nnc(-c3ccoc3)c2CO1)c1cc[nH]n1	1565548633	GSWGZSJZNZFFNK-JTQLQIEISA-N	314.305	0.590	0	40	DCAB	
COc1cc(C(=O)N2C[C@@H]3OCCN(CC4CC4)[C@@H]3C2)on1	1565548997	KZRCKBYVJBFGOW-YPMHNXCESA-N	307.350	0.618	0	40	DCAB	
COCCNC(=O)c1ncn2c1CC[C@@H](C(=O)NCC1CC1)C2	2055713736	DWQHUDAKJSBYSD-GFCCVEGCSA-N	320.393	0.348	0	40	DCAB	
CCCS(=O)(=O)N1CCC[C@@H](C(=O)NCCN(C)C)C1	220782	FWAVZUXJCBMXGI-GFCCVEGCSA-N	305.444	0.116	0	40	DCAB	
O=C(O)CC[n+]1ccc(-c2cc[n+](CCC(=O)O)cc2)cc1	357825	QXKSDUGRVYDPGN-UHFFFAOYSA-P	302.330	0.878	0	40	DCAB	
CCOCCN(CCOCC)C(=O)c1ccc2c(c1)no[n+]2[O-]	1585315	IBHFRHBTRNNUHU-UHFFFAOYSA-N	323.349	0.976	0	40	DCAB	
N=C(N)NCCC[C@@H](N)C(=O)C[C@H](Cc1ccccc1)C(=O)O	1607827	FQRLGZIGRMSTAX-QWHCGFSZSA-N	320.393	0.480	0	40	DCAB	biogenic
OC[C@@H]1O[C@@H](n2nnc3cc(Cl)c(Cl)cc32)[C@@H](O)[C@@H]1O	5049034	XUIJNCCBICNURA-ZRUFSTJUSA-N	320.132	0.350	0	40	DCAB	
Cc1ccccc1OCCn1cnc2c1c(=O)n(C)c(=O)n2C	6972404	YXCVCWXWQSHLKP-UHFFFAOYSA-N	314.345	0.821	0	40	DCAB	
C[C@@]1(NC(=O)CN2CCc3ccccc32)CCS(=O)(=O)C1	12533737	LJVUXCYECUCPAK-OAHLLOKOSA-N	308.403	0.743	0	40	DCAB	
CCOC(=O)CCCNC(=O)Cn1nnc(-c2ccccc2)n1	12695156	WCOAQVRMQXAJRG-UHFFFAOYSA-N	317.349	0.800	0	40	DCAB	
COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2	16850483	RDTAAFXREHAATP-UHFFFAOYSA-N	307.350	0.085	0	40	DCAB	
COc1ccccc1O[C@H](C)C(=O)NCCN1CCOCC1	20567965	FYOYMUFQZXHXCY-CYBMUJFWSA-N	308.378	0.911	0	40	DCAB	
C[C@@H]1CN(C(=O)Cn2cnc3cc(F)ccc3c2=O)CCO1	29904319	QATCJBAHQSHBDW-SNVBAGLBSA-N	305.309	0.783	0	40	DCAB	
Cn1c(COC(=O)c2ccc3cn[nH]c3c2)cc(=O)n(C)c1=O	32901751	BZNXJLAFMMJVOT-UHFFFAOYSA-N	314.301	0.317	0	40	DCAB	
CNC(=O)NC(=O)[C@H](C)Oc1ccc(S(C)(=O)=O)cc1	40460862	MBVZEPSHPHQUFX-QMMMGPOBSA-N	300.336	0.313	0	40	DCAB	
NC(=O)N1CCC(C(=O)NC[C@H]2Cc3ccccc3O2)CC1	42726461	OREAHIGLGRCGFZ-CYBMUJFWSA-N	303.362	0.897	0	40	DCAB	
CN(C)c1ncccc1CNC(=O)CCC(=O)N1CCOCC1	43051170	OUFLGGGSQJDMEQ-UHFFFAOYSA-N	320.393	0.403	0	40	DCAB	
CC(C)CN1C[C@@H](C(=O)N2Cc3cnn(CCO)c3C2)CC1=O	67513568	OVRHLOYFPIFZAQ-LBPRGKRZSA-N	320.393	0.222	0	40	DCAB	
CCO[C@H]1COC[C@@H]1NC(=O)Cn1cnc2ccccc2c1=O	67561185	HZGWYKYUWFCKEF-KBPBESRZSA-N	317.345	0.317	0	40	DCAB	
CC(=O)N1CSC[C@H]1C(=O)N1CCC[C@@H](n2cccn2)C1	69378093	OECQACBJHCSRAP-OLZOCXBDSA-N	308.407	0.968	0	40	DCAB	
COc1ccccc1[C@@H]1C[C@H]1C(=O)N1CCN(CCO)CC1	75604820	GDMAUJYSURMVPL-LSDHHAIUSA-N	304.390	0.935	0	40	DCAB	
CS(=O)(=O)N[C@H]1CCCN(CC(=O)NC2CCCCC2)C1	76949759	CLWHKZPPDJTHBE-ZDUSSCGKSA-N	317.455	0.449	0	40	DCAB	
Cc1nnc2ccc(C(=O)N3CCN(C[C@@H](C)O)CC3)cn12	89740910	GPLGIMPQGCNVCC-LLVKDONJSA-N	303.366	0.176	0	40	DCAB	
CCN1C(=O)[C@H]2[C@@H](c3cccs3)N[C@@](C)(C(=O)OC)[C@@H]2C1=O	95252483	GPYYKUOOEVFJHF-JNIYBQFBSA-N	322.386	0.945	0	40	DCAB	
COCCCNC(=O)[C@@H]1CCCN(c2ccc(OC)nn2)C1	95476188	NMPDFJRPFUZTCG-GFCCVEGCSA-N	308.382	0.854	0	40	DCAB	
CS(=O)(=O)N1C[C@H]2O[C@H](C[C@@H]2C(=O)Nc2ccccc2)C1	96083635	ATMUVLRQGZPIJO-FRRDWIJNSA-N	310.375	0.674	0	40	DCAB	
Cn1cnc2c1[C@H](C(=O)O)CN(S(=O)(=O)c1ccccc1)C2	96196741	JTVYNRHTIBZIAI-LLVKDONJSA-N	321.358	0.793	0	40	DCAB	
CO[C@@H]1CC[C@H]2OCCN(S(=O)(=O)c3cnn(C)c3)[C@@H]2C1	108361310	VPYKDQVNVUDRTC-RAIGVLPGSA-N	315.395	0.377	0	40	DCAB	
CN(C)c1cccc(NC(=O)N[C@@H]2CCc3ncnn3C2)n1	133568319	LUTYSMZURJFELA-SNVBAGLBSA-N	301.354	0.876	0	40	DCAB	
O=C(Cn1ncccc1=O)N[C@H](Cn1nccn1)c1ccccc1	245130844	VAHYBGZGQLFVRH-CQSZACIVSA-N	324.344	0.393	0	40	DCAB	
CO[C@H]1CN(C(=O)Cc2c(C)nn(C)c2C)C[C@@]12CCCO2	257230935	GENWNTIPSMJVAZ-HOCLYGCPSA-N	307.394	0.986	0	40	DCAB	
Cc1cnc(C(=O)N[C@@H]2CCC[C@@H](N3CCCC3)[C@@H]2O)cn1	257262041	LJUSAGDFVXYTKP-BPLDGKMQSA-N	304.394	0.893	0	40	DCAB	
CCS(=O)(=O)N1C[C@H]2OCC(=O)N(Cc3ccccc3)[C@@H]2C1	257273519	NGXWPLRIZZCTHN-ZIAGYGMSSA-N	324.402	0.448	0	40	DCAB	
CC(=O)N1CC[C@]1(CCCc1ccncc1)C(=O)NCCO	257292582	QMEOZPVTRIJYDU-MRXNPFEDSA-N	305.378	0.504	0	40	DCAB	
COC[C@@]1(C)N=C(O)N(CC(=O)N(C)CC(F)(F)F)C1=O	331110093	IPMIKXZBSWEVOF-SNVBAGLBSA-N	311.260	0.168	0	40	DCAB	
O[C@@H]1[C@H](O)COC[C@H]1CNCc1cccn1-c1ccccn1	585287325	XNXQWIFGMKAZMM-XPKDYRNWSA-N	303.362	0.330	0	40	DCAB	
COC1(CC(=O)N2C[C@H]3ON=C(C(=O)N(C)C)[C@H]3C2)CCC1	1565544627	OUTOJHHHOWMOPA-WDEREUQCSA-N	309.366	0.247	0	40	DCAB	
CN1CCO[C@@H]2CN(C(=O)c3cccc(=O)n3C)CC[C@@H]2C1	1565546098	TWMWXMVUGRSEAM-TZMCWYRMSA-N	305.378	0.178	0	40	DCAB	
CC(C)NC(=O)c1n[nH]c2c1C[C@H](CNC(=O)C1(F)CC1)OC2	1565546705	INUZYJPGCJWOQA-SECBINFHSA-N	324.356	0.608	0	40	DCAB	
Cc1noc(CC(=O)N2CCC3(CC2)C[C@@H](N(C)C)CO3)n1	1614936235	XDCCFTUADZPVLO-GFCCVEGCSA-N	308.382	0.632	0	40	DCAB	
CCOC(=O)[C@H]1CC(=O)[C@H](C(=O)OCC)N1C(=O)OCC	1857793087	GKQFTUVASKINEE-PSASIEDQSA-N	301.295	0.281	0	40	DCAB	
CNC(=O)[C@@]1(n2cccn2)CCCN(C(=O)c2ccccn2)C1	2055772080	VBUBGCPIXDGNHA-MRXNPFEDSA-N	313.361	0.656	0	40	DCAB	
Cn1cccc(C(=O)N2C[C@H]3CN(CC4CC4)C(=O)[C@H]3C2)c1=O	2055772279	PZHNFGCDPIIPTB-OCCSQVGLSA-N	315.373	0.326	0	40	DCAB	
CC(C)c1n[nH]c([C@H]2CN(CCS(C)(=O)=O)CCO2)n1	78892789	HAXICPLAGDQQEF-SNVBAGLBSA-N	302.400	0.346	0	40	DCAB	
CN1CCN(P(=O)(c2ccccc2)N2CCN(C)CC2)CC1	1737543	FMLFMNQLMWWKRU-UHFFFAOYSA-N	322.393	1.000	0	40	DCAB	
C[C@@H]1CN(C(=O)Cn2ncc(=O)c3ccccc32)C[C@H]1N(C)C	84714321	DJMWXHPNQTWQNM-IUODEOHRSA-N	314.389	0.805	0	40	DCAB	
O=C1NC(=O)[C@@H](CC(=O)N2CCC[C@H]2Cc2ccccc2)N1	42910387	HBCJXRJZIZWSLD-QWHCGFSZSA-N	301.346	0.818	0	40	DCAB	
COC(=O)c1cc(S(=O)(=O)NC2(CCO)CCC2)cn1C	95462032	WXHAWLIUKYPFTM-UHFFFAOYSA-N	316.379	0.395	0	40	DCAB	
C[C@H]1CN(CCN2C[C@@H](C)N(C=O)C[C@H]2C)[C@@H](C)CN1C=O	22580339	GCZCLZLARXQADG-GEEKYZPCSA-N	310.442	0.088	0	40	DCAB	
O=C(NCCN1CCOCC1)N[C@@H]1c2ccccc2C[C@@H]1O	57003436	QYPTVQFLQVKDOJ-LSDHHAIUSA-N	305.378	0.276	0	40	DCAB	
O=C(Cn1nnc(COc2ccccc2)n1)NC[C@@H]1CCCO1	44873247	JOXIPBXZDJXXPZ-ZDUSSCGKSA-N	317.349	0.547	0	40	DCAB	
COC(=O)c1cn(CCO)cc2c(=O)n(-c3ccccc3)nc1-2	101713084	JKWWPUKIAHGNHL-UHFFFAOYSA-N	313.313	0.918	0	40	DCAB	
CC(C)N1CCC(N2C[C@@]34C=C[C@H](O3)[C@@H](C(=O)O)[C@H]4C2=O)CC1	100917892	WPMPUQODTSAUIV-QDEZUTFSSA-N	320.389	0.726	0	40	DCAB	
NC(=O)C1CCN(CCCNC(=O)Nc2nccs2)CC1	46428930	UYFFJRZHAUUOBX-UHFFFAOYSA-N	311.411	0.852	0	40	DCAB	
COc1cccc([C@H]2CC(=O)Nc3c2c(=O)[nH]c2ncnn32)c1	13544202	SAHLSUNCFGLPFM-SNVBAGLBSA-N	311.301	0.900	0	40	DCAB	
Cc1ccc([C@@H](CNC(=O)[C@H]2CCC(=O)N2)N2CCOCC2)o1	65436893	ZFZXTTDMBUHCKG-CHWSQXEVSA-N	321.377	0.356	0	40	DCAB	
COC(=O)[C@H](C)OC(=O)CCc1nc2ccccc2c(=O)[nH]1	14070658	RBBCDNGEQMJKHM-VIFPVBQESA-N	304.302	0.960	0	40	DCAB	
CC(C)CNC(=O)c1cccc(CN2CCO[C@H](C(N)=O)C2)c1	66830921	SXYCHKGZTMABFL-HNNXBMFYSA-N	319.405	0.759	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCC(=O)NCCCN(C)C)cc1	7651541	MVVLJDWEHCUGGG-UHFFFAOYSA-N	313.423	0.341	0	40	DCAB	
O=C1Cc2cc(C(=O)N3CCN(c4ncccn4)CC3)ccc2N1	69391507	WWXQCNKBLYVHCF-UHFFFAOYSA-N	323.356	0.934	0	40	DCAB	
OCCn1nnc(-c2ccccc2I)n1	69588068	KOXBNGDCPOAIJO-UHFFFAOYSA-N	316.102	0.937	0	40	DCAB	
Cc1nc(C)n(C[C@H]2CN(Cc3nnnn3C3CC3)CCO2)n1	72253488	KMPJPBRINXDFQK-CYBMUJFWSA-N	318.385	0.117	0	40	DCAB	
CCS(=O)(=O)NCCCN1CCN(C(=O)[C@H]2C[C@@H]2C)CC1	89274464	VZYAWGCKCJTFHR-STQMWFEESA-N	317.455	0.116	0	40	DCAB	
CNC(=O)C1CCN(C(=O)NCc2ccnc(N(C)C)c2)CC1	89386019	FQIPTDLTXWJQTM-UHFFFAOYSA-N	319.409	0.815	0	40	DCAB	
C[C@@H](NC(=O)[C@H]1CNC(=O)N1)c1nc(-c2ccc(F)cc2)no1	89913667	UAMFINACYAIVGI-GMSGAONNSA-N	319.296	0.734	0	40	DCAB	
O=C1CC[C@@H](CC(=O)NS(=O)(=O)[C@@H]2C[C@@H]3CC[C@H]2C3)CN1	408502851	TWFFTPREIQCGOC-NOOOWODRSA-N	314.407	0.537	0	40	DCAB	
COC(=O)C1CCN(C(=O)CN2CCCC[C@H]2[C@@H](C)O)CC1	69847682	RIDCKLYMDDJZSB-OCCSQVGLSA-N	312.410	0.633	0	40	DCAB	
O=C(NCCn1nnn(-c2cccs2)c1=O)c1cccs1	72341012	PMEDWDASQQRCPN-UHFFFAOYSA-N	321.387	0.982	0	40	DCAB	
COCCC(=O)N1CCC(Cc2nn(C)cc2C(N)=O)CC1	72352140	HMNRMVPEXDOAMQ-UHFFFAOYSA-N	308.382	0.337	0	40	DCAB	
O=S1(=O)CC[C@@H](CNC(=S)OCCCCCCO)C1	40167934	JFHUBYTZRRXCBZ-NSHDSACASA-N	309.453	0.865	0	40	DCAB	
O=S1(=O)CC[C@H](CNC(=S)OCCCCCCO)C1	40167936	JFHUBYTZRRXCBZ-LLVKDONJSA-N	309.453	0.865	0	40	DCAB	
O=C([C@H]1CCOC1)N1CCCn2cnc(Cn3cnnc3)c2C1	96084684	PUDTWLAUKDWTMX-LBPRGKRZSA-N	316.365	0.292	0	40	DCAB	
C[C@]1(NC(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)CCS(=O)(=O)C1	235750835	YEHHJPKSHIPXOT-ROKJBNPBSA-N	313.375	0.203	0	40	DCAB	
COC[C@H]1CC2(CCN(S(=O)(=O)N(C)C)CC2)CN1C	96208621	AKRQAKKPCKJJPZ-GFCCVEGCSA-N	305.444	0.226	0	40	DCAB	
CN(C)c1nccc(N2CCN(C(=O)c3ccccn3)CC2)n1	96416565	KRMUCCCBEPKWPR-UHFFFAOYSA-N	312.377	0.900	0	40	DCAB	
CNC(=O)[C@@H]1C[C@H]2CN(Cc3cccnc3)C[C@H]2N1C(C)=O	96081544	ANCGEZDBDMZEQG-SOUVJXGZSA-N	302.378	0.249	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CC12CCN(c1nncs1)CC2	96238310	VBOMLYVRQIHNCP-VIFPVBQESA-N	302.425	0.694	0	40	DCAB	
Cc1cnc(C(=O)N2CC[C@]3(C[C@H](n4cnnc4)CO3)C2)cn1	96219709	DMZSXIGNQUMDTK-WFASDCNBSA-N	314.349	0.623	0	40	DCAB	
COCCN1CCO[C@H]2CCN(C(=O)c3ccc[nH]3)CC[C@H]21	247831743	HSGYAVCDYYRATL-CABCVRRESA-N	307.394	0.967	0	40	DCAB	
CN(C(=O)CN)[C@@H]1CCC[C@H](Oc2ccc(C(=O)O)cc2)[C@H]1O	257292056	QJTUHCFCQDXLOW-IPYPFGDCSA-N	322.361	0.463	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CC[C@@H]2[C@H](CCCC(=O)N2C)C1	257226641	FLMUZVBFZMCYFY-CHWSQXEVSA-N	317.455	0.906	0	40	DCAB	
CN(C)C(=O)CN1CCOC[C@@H](Cc2nccn3cccc23)C1	257298765	RNFHHTDOIFHHJT-AWEZNQCLSA-N	316.405	0.913	0	40	DCAB	
CN1CCN(C[C@]2(O)CCN(C(=O)c3ccc(F)cc3)C2)CC1	257305160	SORSAFACJBRQSY-QGZVFWFLSA-N	321.396	0.650	0	40	DCAB	
COC[C@H](C)NC(=O)[C@@H](C)NS(=O)(=O)c1ccc(C)cc1	354981347	AONWOGKGYHMKBN-NWDGAFQWSA-N	314.407	0.813	0	40	DCAB	
O[C@@H](CN1CCC(CN2CCOCC2)CC1)Cn1cccn1	51960154	LYDYEKYMCGELDO-INIZCTEOSA-N	308.426	0.288	0	40	DCAB	
COCC(=O)NC[C@H]1CN(C(=O)C2CCC2)Cc2ccnn21	575406249	YKUIHBBEVGLXOX-ZDUSSCGKSA-N	306.366	0.329	0	40	DCAB	
CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)c1ccc2ccccc2n1	585182345	ZMTOPEDWIMCEOP-DOMZBBRYSA-N	312.373	0.641	0	40	DCAB	
CO[C@@H]1CCCC[C@@H](NC(=O)/C=C/CN2CCOCC2)[C@H]1O	585291522	PSYBBTDXJKZTMI-CUBFUVFKSA-N	312.410	0.310	0	40	DCAB	
CS(=O)(=O)N1CC(C(=O)Nc2nc3c(s2)CCCC3)C1	70816991	MOQBLFSSZDNFBM-UHFFFAOYSA-N	315.420	0.852	0	40	DCAB	
Cn1cc(CCNC(=O)N2CCN(c3ncccn3)CC2)cn1	46994168	QPFSFXDKPQVTDI-UHFFFAOYSA-N	315.381	0.284	0	40	DCAB	
O=CN1CCN(C(=O)c2ccc(Cl)cc2-n2cnnn2)CC1	12391711	JPYCPFGAHIYNCM-UHFFFAOYSA-N	320.740	0.230	0	40	DCAB	
Cn1nc(C(=O)NC[C@@H]2CCCN2c2nccs2)ccc1=O	206779817	RLEVPALTQXTULB-JTQLQIEISA-N	319.390	0.636	0	40	DCAB	
CCCN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)Cc1ccc(C)cn1	643586292	VURRUBQTCFCKJD-UNEWFSDZSA-N	322.405	0.539	0	40	DCAB	
CS(=O)(=O)c1ccc(N2CCO[C@H](C(=O)NC3CC3)C2)cc1	1888863487	CBAXWQNVOCQAEB-AWEZNQCLSA-N	324.402	0.574	0	40	DCAB	
CCn1c(C)cn2c3c(=O)n([C@@H](C)C(C)=O)c(=O)n(C)c3nc12	4314181	MIQRHASVNRVFGX-VIFPVBQESA-N	317.349	0.628	0	40	DCAB	
CN1[C@H]2C[C@@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21	112980745	STECJAGHUSJQJN-KLOLGFOXSA-N	303.358	0.918	0	40	DCAB	
NC(=O)Cc1csc(NC(=O)c2cccc(C(N)=O)c2)n1	30581248	HNZUCBRHDKOBFQ-UHFFFAOYSA-N	304.331	0.522	0	40	DCAB	
CNC(=O)NC(=O)CN1CCC([C@H](O)c2ccccc2)CC1	40489083	WBRLPMFKWCOWLD-OAHLLOKOSA-N	305.378	0.888	0	40	DCAB	
COC(=O)C1=NN(N=O)[C@@H]2C(=O)N(c3cccc(C)c3)C(=O)[C@H]12	101019896	UZPWBSVAGQUZSZ-KOLCDFICSA-N	316.273	0.379	0	40	DCAB	
CN1CCN(c2ccncc2S(=O)(=O)N2CCCC2)CC1	1563150	UIISCJXOTJXHGB-UHFFFAOYSA-N	310.423	0.618	0	40	DCAB	
Cn1ccs/c1=N\C(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O	105000141	QFFMDCWGXPXIAQ-SPGPZKMNSA-N	307.375	0.689	0	40	DCAB	
Nc1nc(N)nc(COC(=O)c2cc(Cl)c3c(c2)OCO3)n1	7542293	KGAJUCZMMVBOIE-UHFFFAOYSA-N	323.696	0.775	0	40	DCAB	
COc1ccccc1NC(=O)NC[C@@H](O)CN1CCCC1=O	58063078	YFYQUFIAJJEJGC-LLVKDONJSA-N	307.350	0.800	0	40	DCAB	
C[C@H]1CN(C(=O)NC2CCN(c3ncccn3)CC2)CCO1	44968318	WVWINDPLAUIBPV-LBPRGKRZSA-N	305.382	0.876	0	40	DCAB	
C[C@@H]1CN(C(=O)CCCCNC(N)=O)C[C@H]1N1CCOCC1	76053096	LKPCJJVMSOISCX-CHWSQXEVSA-N	312.414	0.004	0	40	DCAB	
COCCOc1ccccc1C(=O)NC[C@H]1CN(C)CCO1	58314702	NVTCLYSRVNDJDC-ZDUSSCGKSA-N	308.378	0.772	0	40	DCAB	
CC(=O)NCC(=O)NCC(=O)N[C@@H]1CCCC[C@@H]1C(C)(C)C	58323138	CGDXUPDQMJSJJD-QWHCGFSZSA-N	311.426	0.960	0	40	DCAB	
O=C(CN1CSCC1=O)N[C@@H](Cc1ccccc1)C(=O)O	37430627	GEIUAUVXHVTNGM-NSHDSACASA-N	308.359	0.331	0	40	DCAB	
C[C@]1(C2CC2)NC(=O)N(Cn2nnc3ccccc3c2=O)C1=O	14186374	YRRHSOAFYMYNMZ-OAHLLOKOSA-N	313.317	0.470	0	40	DCAB	
CSC[C@@H](C)C(=O)NCCN1CCN(c2ncccn2)CC1	66824252	BZQQBLMUIZRVRE-CYBMUJFWSA-N	323.466	0.714	0	40	DCAB	
C[C@@H](O)C(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1	95451714	ZQWPKSKIFFXCQZ-SNVBAGLBSA-N	316.354	0.039	0	40	DCAB	
COCCNC(=O)CN(C)CC(=O)Nc1ccc(Cl)cc1	8263220	JLXMZFCXJUPOAU-UHFFFAOYSA-N	313.785	0.973	0	40	DCAB	
CC[C@H](C)C(=O)NCCC(=O)N1CCN(c2ncccn2)CC1	69420581	WBNJPFHSLHRLAV-ZDUSSCGKSA-N	319.409	0.678	0	40	DCAB	
Cc1nn(C)c(C)c1CCC(=O)N1CCNC(=O)[C@H]1C(C)C	69918129	MNKFUBDLHMBYRW-OAHLLOKOSA-N	306.410	0.953	0	40	DCAB	
CN(C)C(=O)CN1CC[C@]2(CNC[C@H]2c2ccccc2)C1=O	306134311	NISBWLNCPZPRAC-WMLDXEAASA-N	301.390	0.680	0	40	DCAB	
CC1(C)NC(=O)N(CCn2nnc3ccccc3c2=O)C1=O	31444589	PHRJPGIKRWAABE-UHFFFAOYSA-N	301.306	0.122	0	40	DCAB	
Cc1nc(NCC(=O)N2CCCCC2)cc([C@@H]2CNCCO2)n1	72387081	WDRONXYQAITMPW-AWEZNQCLSA-N	319.409	0.870	0	40	DCAB	
NC(=O)c1ccc(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)O)cc1	35898178	HUZGLMDYNJJDJB-KXNHARMFSA-N	304.302	0.602	0	40	DCAB	
CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc([C@@H](O)CO)c1	77287033	AFPBUKWDZAQWFJ-LBPRGKRZSA-N	312.322	0.833	0	40	DCAB	in-vitro
C[C@@H](CNC(=O)c1ccc(-n2cccn2)nc1)N1CCOCC1	46268544	NMHMHTMVYOYPOM-ZDUSSCGKSA-N	315.377	0.718	0	40	DCAB	
C[C@@H]1C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@H](C)[C@@]1(C)O)[C@H]23	73352383	PSUFRPOAICRSTC-HXXLIZDESA-N	309.362	0.493	0	40	DCAB	
CCC(C)(C)NC(=O)[C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1	47666053	PHHCXCFRFBKONN-GHMZBOCLSA-N	316.423	0.327	0	40	DCAB	
CCN1CC2(C1)CN(C(=O)c1cccnc1)C[C@@H]1C[C@@H](O)CN12	514290137	UIFRMHJCCKYFBF-LSDHHAIUSA-N	316.405	0.047	0	40	DCAB	biogenic,in-vitro
O=c1c2sccc2nc2n1[C@H]1CS(=O)(=O)C[C@@H]1S2	98212120	OTKMRDUHEXIDPQ-BQBZGAKWSA-N	300.386	0.902	0	40	DCAB	
COCC(=O)NC[C@]12COC[C@H]1CN(Cc1nccs1)C2	96108393	FURPXIOSFRDEEL-RISCZKNCSA-N	311.407	0.354	0	40	DCAB	
Cn1cc(CN2C[C@H]3OCC[C@H]3[C@H](C(=O)NCC3CC3)C2)cn1	96038848	ICVGMKJWFVLHCY-ARFHVFGLSA-N	318.421	0.783	0	40	DCAB	
O=C1NCCN1C(=O)N[C@H]1CC[C@H](Oc2cnccn2)CC1	252549107	QVCSSKGIURPQDA-XYPYZODXSA-N	305.338	0.901	0	40	DCAB	
O=C(CN1C[C@@H](O)[C@H](Oc2cccc(F)c2)C1)N1CCCC1	257205235	AYDNPJPTGLKLGB-HUUCEWRRSA-N	308.353	0.872	0	40	DCAB	
O=C(NCCn1ccccc1=O)[C@@H]1CCCN(C(=O)C2CC2)C1	603111105	LKWNLHFOKSLLCW-CQSZACIVSA-N	317.389	0.613	0	40	DCAB	
CCCc1nnc(NC(=S)N[C@@H]2CCS(=O)(=O)C2)s1	575421553	JATMNZIKSANGKG-SSDOTTSWSA-N	320.465	0.964	0	40	DCAB	
COC[C@@]1(CC(=O)NCc2cnn(C)c2C)CCCN1C(C)=O	585281554	ZGMNCRAMVIWRCI-INIZCTEOSA-N	322.409	0.762	0	40	DCAB	
COCCn1c(=O)n(CC(=O)NC(C)(C)C)c2cccnc21	12219866	KSNLXKVXCHXKOW-UHFFFAOYSA-N	306.366	0.759	0	40	DCAB	
COC(=O)[C@@H]1[C@H](c2cccnc2)c2c(O)n[nH]c2C[C@@]1(C)O	13494530	IZHULAXPISZQHL-IFUGULHKSA-N	303.318	0.739	0	40	DCAB	
O=C(NCCn1nc([C@H]2CCNC2)c2nccnc21)C1CCC1	19404419	MBQICMOKIGZIRW-LBPRGKRZSA-N	314.393	0.820	0	40	DCAB	
CS(=O)(=O)N1CCO[C@@H]2CN(C(=O)Cc3ccccc3)C[C@@H]21	1565542086	LFDAPBASQKOEMM-UONOGXRCSA-N	324.402	0.100	0	40	DCAB	
O=C(NCCO)c1ncn2c1CC[C@@H](C(=O)NC1CCCC1)C2	2055714566	HXHIYWVVOHRPND-LLVKDONJSA-N	320.393	0.226	0	40	DCAB	
Cn1nc(C(=O)NCc2cn(-c3ccsc3)nn2)ccc1=O	575618709	NRJLDKRNDMFIPV-UHFFFAOYSA-N	316.346	0.353	0	40	DCAB	
Cc1ccc(=O)n(CC2CN(c3cc(=O)n4ccccc4n3)C2)n1	585603388	RNMFQCISFKDONE-UHFFFAOYSA-N	323.356	0.696	0	40	DCAB	
CS(=O)(=O)N1CCC(NC(=O)NCc2ccccn2)CC1	40490228	MSUPNQFMIOCXQM-UHFFFAOYSA-N	312.395	0.305	0	40	DCAB	
O=C(N[C@@H]1CCCCNC1=O)c1ccc(Cn2cncn2)cc1	40521832	RBSQTPHDXSMQOF-CQSZACIVSA-N	313.361	0.725	0	40	DCAB	
CC/C(NCCO)=C1\C(=O)NC(=O)N(Cc2ccccc2)C1=O	20566895	UZTMMPOWVLDIII-SEYXRHQNSA-N	317.345	0.511	0	40	DCAB	
COc1ccc(Cl)cc1N1CC[C@@H](NS(N)(=O)=O)C1	102415532	SBSKAZJTPZSOKZ-SECBINFHSA-N	305.787	0.720	0	40	DCAB	
CCn1nc(C)c([C@@H]2C(C(N)=O)=C(C)Nc3ncnn32)c1C	102450219	KPZSCLVOTQXZSE-GFCCVEGCSA-N	301.354	0.886	0	40	DCAB	
CN1CCN(C(=O)Cn2cccnc2=O)[C@@H](c2ccccc2)C1	32941311	QUUPBVUBGKGNMI-OAHLLOKOSA-N	312.373	0.759	0	40	DCAB	
COc1cccc(C(=O)NN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3O2)c1	104567425	IGKRMRJBZRFISX-FDYHWXHSSA-N	314.297	0.278	0	40	DCAB	
O=S(=O)(NCc1ccco1)c1cccc(-n2cnnn2)c1	408884	AZWRBAPCJXMUCI-UHFFFAOYSA-N	305.319	0.734	0	40	DCAB	
CC(C)[C@H](NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(N)=O	1575990	VWFAPOLWIVOQOP-YPMHNXCESA-N	321.377	0.927	0	40	DCAB	
CCS(=O)(=O)NCc1cccc(CNS(=O)(=O)CC)c1	2752214	FVGXAVBUCQIFST-UHFFFAOYSA-N	320.436	0.565	0	40	DCAB	
CCOc1ncccc1C(=O)OCC(=O)NC(=O)NC(C)C	3350357	CZXDVKLIFUUWAI-UHFFFAOYSA-N	309.322	0.871	0	40	DCAB	
O=C(Nc1nccs1)C1=CC=CN2CCS(=O)(=O)N=C12	7667061	AJAQQCVUEZVBIK-UHFFFAOYSA-N	310.360	0.579	0	40	DCAB	
CC[C@@H](C)[C@@H](NC(=O)CSc1nnc(N)s1)C(=O)OC	8066756	USOHNYXZPMRDRX-HTRCEHHLSA-N	318.424	0.916	0	40	DCAB	
CCC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)s1	9987404	VNZKDGAFTJOFNO-UHFFFAOYSA-N	318.420	0.795	0	40	DCAB	
CN1C(=O)N(CC(=O)NC[C@@H]2CCCO2)C(=O)C12CCCCC2	10030589	AYZDHAJBIKAASH-LBPRGKRZSA-N	323.393	0.879	0	40	DCAB	
O[C@@H](CN1CCCN(C[C@@H](O)C(F)(F)F)CC1)C(F)(F)F	20218601	WIMBFQAYZDLXAW-DTORHVGOSA-N	324.265	0.841	0	40	DCAB	
CCOC(=O)c1cn[nH]c1NC(=O)c1c(C(=O)O)cnn1C	20616490	COZSAELZOSDMFE-UHFFFAOYSA-N	307.266	0.270	0	40	DCAB	
CC(=O)NCCNC(=O)c1ccc(OCC(F)(F)F)nc1	40043160	XDXCIBYWVIGEQN-UHFFFAOYSA-N	305.256	0.889	0	40	DCAB	
C[C@@H]1CN(S(=O)(=O)NCCCn2cccn2)C[C@@H](C)O1	40504546	BCDGYVTYYTWZGJ-VXGBXAGGSA-N	302.400	0.217	0	40	DCAB	
Cc1cc(C)n(-c2ccc(NC(=O)N3CCNC(=O)C3)cn2)n1	40540929	KMFLARQJFVURIU-UHFFFAOYSA-N	314.349	0.848	0	40	DCAB	
CN(C)c1nc(N)nc(Cn2nnc(-c3cccs3)n2)n1	44890584	APOWOYIHHWROPN-UHFFFAOYSA-N	303.355	0.283	0	40	DCAB	
CC[C@H]1CN(C(=O)Cc2csc(N3CCNC3=O)n2)CCO1	46764570	FJCJGQRWMBSHPM-NSHDSACASA-N	324.406	0.853	0	40	DCAB	
O=C(NC[C@@H]1CCS(=O)(=O)C1)NC[C@@H]1Cc2ccccc2O1	48313586	GVOKITPAHBEVKO-AAEUAGOBSA-N	324.402	0.724	0	40	DCAB	
CC(=O)N1CCN(C(=O)CN(C)Cc2cnc(C)s2)CC1	52101120	ZFMPAYZPIQKHBB-UHFFFAOYSA-N	310.423	0.574	0	40	DCAB	
C[C@@H]1CN(C2CCN(C(=O)c3nccnc3N)CC2)CCO1	71829431	FNVWMARPPXWDGP-LLVKDONJSA-N	305.382	0.384	0	40	DCAB	
Cn1cnnc1[C@H]1CCCN(S(=O)(=O)c2cccnc2)C1	72364430	WUZJINUJXYARQU-NSHDSACASA-N	307.379	0.778	0	40	DCAB	
O=c1ccc(-c2ccccc2)nn1CCNC[C@@]1(O)CCNC1	72423998	MMCUKJXABFMVKV-QGZVFWFLSA-N	314.389	0.224	0	40	DCAB	
O=c1[nH]c(=O)c2cc(S(=O)(=O)NC3CCCCC3)ccc2[nH]1	73859779	BKVALJDYYSRMOT-UHFFFAOYSA-N	323.374	0.827	0	40	DCAB	
O=C(CN1CCO[C@H](CNc2cccnn2)C1)NCC1CC1	78893990	RZJPDGVGHDYHRZ-CYBMUJFWSA-N	305.382	0.116	0	40	DCAB	
COc1nn(C)cc1C(=O)NC[C@@H](O)c1ccc2c(c1)CCO2	85558960	ROORFXMMGKGWQR-CYBMUJFWSA-N	317.345	0.827	0	40	DCAB	
C[C@H](C(=O)N(C)[C@H](C)CS(C)(=O)=O)N1CCSCC1	89904087	VOFUAXTYZQSRBV-GHMZBOCLSA-N	308.469	0.315	0	40	DCAB	
CCOc1ccc2cc(C(=O)N3CCOC[C@H]3C(N)=O)[nH]c2c1	91778958	BPTCFKHAIAZXHM-AWEZNQCLSA-N	317.345	0.893	0	40	DCAB	
O=S1(=O)C[C@@H](NCc2cccnc2)[C@H](N2CCCCC2)C1	95397268	PMZZPORAZFMCFH-HUUCEWRRSA-N	309.435	0.823	0	40	DCAB	
Cn1cc(N2C[C@@]3(CCN(S(=O)(=O)C4CC4)C3)CC2=O)cn1	96239315	OCFMCONIGIQMAP-AWEZNQCLSA-N	324.406	0.341	0	40	DCAB	
O=C(c1cc[nH]n1)N1CCCn2nnc(Cn3cccn3)c2C1	96259554	ONHMHVRXFBTEJA-UHFFFAOYSA-N	312.337	0.292	0	40	DCAB	
CC1=NNC(=O)[C@H]1[C@@H]1C/C(=C2\C=Nc3ccccc32)NNC1=O	100326354	TWXOBLJUIAHUDG-JJXMIQPDSA-N	309.329	0.876	0	40	DCAB	
CN1CCN(c2c(NCCc3ccc(O)cc3)c(=O)c2=O)CC1	101685616	KTLCRHVHNAJGMU-UHFFFAOYSA-N	315.373	0.395	0	40	DCAB	
COCCOC[C@@]1(CNCC2CCCC2)C[C@H](O)[C@H](O)C1	107430844	XXHKTMUOEAQNHK-MUJYYYPQSA-N	301.427	0.931	0	40	DCAB	biogenic,in-vitro
Cc1nc2ccccn2c1CC(=O)N1C[C@@H](O)[C@H](N(C)C)C1	257200531	ADRZZMMNKLHCCF-ZIAGYGMSSA-N	302.378	0.319	0	40	DCAB	
O=C(Cn1ccnc1)N1CCO[C@H](CCc2cc(O)ncn2)C1	257212797	CEZCCDDTVFKOEZ-CYBMUJFWSA-N	317.349	0.239	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CN(Cc2ccc3ccccc3c2)C[C@H]1O	257219075	DFMQSULMKRXCDC-HZPDHXFCSA-N	320.414	0.934	0	40	DCAB	
CNCC(=O)N(C)Cc1cn(-c2ccccc2C(=O)O)cn1	257220334	DKKWNOPOSWXPLB-UHFFFAOYSA-N	302.334	0.748	0	40	DCAB	
CN(C[C@@]1(O)CCN(c2cnccn2)C1)C(=O)c1cncs1	257220722	DLWQPSNGUMLPEZ-AWEZNQCLSA-N	319.390	0.647	0	40	DCAB	
Cc1ccc(=O)n(CC(=O)N2CCC[C@H](c3[nH]ncc3C)C2)n1	257250093	JKZYHBXOBSUNNH-ZDUSSCGKSA-N	315.377	0.989	0	40	DCAB	
O=C(N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1O)c1cocn1	257266211	MBZZCAZMOIOGAC-ZZVYKPCYSA-N	322.292	0.485	0	40	DCAB	
CC(C)n1nccc1C(=O)N1CC[C@@](O)(CN2CCOCC2)C1	257293237	QORLMWVIHVVNHK-MRXNPFEDSA-N	322.409	0.373	0	40	DCAB	
CCN1CCC(N2C[C@@H](O)[C@H](NC(=O)c3cscn3)C2)CC1	257300678	RVGXRNWMDRZCKM-TZMCWYRMSA-N	324.450	0.402	0	40	DCAB	
O=C(CCCn1ccnc1)N[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O	257343327	ZSLBMISWQXNLEP-IIAWOOMASA-N	306.410	0.767	0	40	DCAB	
CC(C)N1C(=O)C[C@H](Nc2nc(O)c3cnn(C)c3n2)C1=O	537834051	YMVNUWUFECDZHP-QMMMGPOBSA-N	304.310	0.017	0	40	DCAB	
O=C(O)[C@H](NS(=O)(=O)C[C@H]1CCOC1)c1ccccc1F	547866100	XPHFTPDEHYWQGH-JOYOIKCWSA-N	317.338	0.907	0	40	DCAB	
COCC(=O)N1CC2(C[C@H](Oc3cncc(C)n3)CCO2)C1	575406536	YPISPZKKDSMZNT-GFCCVEGCSA-N	307.350	0.570	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H](n2cnc3ccccc3c2=O)C1	575616950	OOZBZRHUMHHWBP-LLVKDONJSA-N	307.375	0.993	0	40	DCAB	
Cc1onc(NC(=O)N2CCC[C@](O)(CC(=O)N(C)C)C2)c1C	585088709	YBNNXGMUGKGCRL-HNNXBMFYSA-N	324.381	1.129	0	40	DCAB	
CCc1nccn1CC(=O)N(C)[C@@H]1COC[C@@H](OC)[C@H]1OC	585288370	XTWOKLHYOKWHJM-JMSVASOKSA-N	311.382	0.333	0	40	DCAB	
Cc1ccc(CN2CCO[C@@]3(COCC(=O)N(C)C3)C2)cn1	2037980673	DLYHPBDIDDIDPT-MRXNPFEDSA-N	305.378	0.450	0	40	DCAB	
CC(C)N1C[C@H]2CN(C(=O)c3ccnn3C)CC[C@@H]2OCC1=O	2037984747	MKKMRPSMAGYRGD-OCCSQVGLSA-N	320.393	0.518	0	40	DCAB	
O=C(CN1C[C@H]2CN(c3cccnc3)C(=O)[C@H]2C1)N1CCCC1	2055771942	LJOIZASNGXEAOO-ZFWWWQNUSA-N	314.389	0.599	0	40	DCAB	
Cc1cc(C)n2nc(SCC(=O)N3CCOCC3)nc2n1	217311	NMAMVJJQLUTMFT-UHFFFAOYSA-N	307.379	0.692	0	40	DCAB	
Nc1nc(SCC(=O)N2CC(=O)Nc3ccccc32)n[nH]1	3318230	USAKUOHZAKCZMU-UHFFFAOYSA-N	304.335	0.464	0	40	DCAB	
CC(=O)[C@@H]1[C@@H](c2ccncc2)NC(=O)N[C@]1(O)C(F)(F)F	4057548	QOZFGMFRFZUXQD-FXPVBKGRSA-N	303.240	0.892	0	40	DCAB	
CC1(C)NC(=O)N(CC(=O)OCC(=O)c2ccc(F)cc2)C1=O	4361344	DGDHTQBBWQVGEN-UHFFFAOYSA-N	322.292	0.882	0	40	DCAB	
O=C(CSc1nc2ccccc2[nH]c1=O)N1CCOCC1	5387735	YPKPEKKKQXMUMQ-UHFFFAOYSA-N	305.359	0.874	0	40	DCAB	
NC(=O)CSc1nnc(N2CCOCC2)n1-c1ccccc1	8710510	NYOXXBSXSSLVDE-UHFFFAOYSA-N	319.390	0.681	0	40	DCAB	
O=C1NC(=O)[C@@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)N1	11332216	YZWBKKDGCMIOAW-GFCCVEGCSA-N	320.324	0.072	0	40	DCAB	
CN1N=C(C(=O)NCCc2ccc3c(c2)OCCO3)CCC1=O	32836538	ZELLBLBCTGVEJA-UHFFFAOYSA-N	317.345	0.725	0	40	DCAB	
O=C(c1ccccc1CN1C(=O)CNC1=O)N1CCOCC1	32879128	TWOWWDPAOLBNDF-UHFFFAOYSA-N	303.318	0.211	0	40	DCAB	
C[C@H]1CN(C(=O)COc2ccc(S(C)(=O)=O)cc2)CCO1	40479310	YSVDDXPARXOBFY-NSHDSACASA-N	313.375	0.716	0	40	DCAB	
COC(=O)C[C@H](NC(=O)Cn1cnnn1)c1ccccc1Cl	44889132	HWSMVEIFZMQPGJ-NSHDSACASA-N	323.740	0.747	0	40	DCAB	
NC(=O)C1CCN(C(=O)C2CCC(Cn3cnnn3)CC2)CC1	44891294	KQYZENWVEATZMR-UHFFFAOYSA-N	320.397	0.203	0	40	DCAB	
O=C(CCn1cccn1)N1CCCN(C[C@@H]2CCCO2)CC1	44911267	VRFNGFQHMHECAO-HNNXBMFYSA-N	306.410	0.987	0	40	DCAB	
CCCCN(C)S(=O)(=O)N1CCN(c2cnccn2)CC1	44914318	KFOWWGWVHHWQED-UHFFFAOYSA-N	313.427	0.575	0	40	DCAB	
CNC(=O)CN1CCC(NC(=O)c2cn3ccccc3n2)CC1	46448536	KAIXIBWGJZMNHJ-UHFFFAOYSA-N	315.377	0.275	0	40	DCAB	
Cc1ccc(S(=O)(=O)N(C)Cc2nc(N)cc(=O)[nH]2)cc1	49468822	BCOVLWPVNGOPCX-UHFFFAOYSA-N	308.363	0.481	0	40	DCAB	
CCN1C[C@H](NC(=O)c2ccc(-c3nnn(C)n3)cc2)CC1=O	67489580	JXXWGSCVSBWHHO-GFCCVEGCSA-N	314.349	0.228	0	40	DCAB	
CN(C)C[C@@H]1CN(CC(=O)NCCCc2ccccc2)CCO1	70016596	UPHZUAMSVJJPSZ-QGZVFWFLSA-N	319.449	0.998	0	40	DCAB	
O=C1CN(C(=O)COC(=O)[C@@H]2C[C@H]2c2ccccc2F)CCN1	71881750	JKSVVUXSAVAPIM-NWDGAFQWSA-N	320.320	0.431	0	40	DCAB	
NC(=O)c1cc(N2CCC[C@H](C(=O)N3CCOCC3)C2)ccn1	72284454	RQKYBWUAZLGKAJ-LBPRGKRZSA-N	318.377	0.256	0	40	DCAB	
CC(=O)N1CCN(c2cnc([C@@H]3CCCN(C)C3)cn2)CC1	72365062	GYJASGCFKWELRA-CQSZACIVSA-N	303.410	0.954	0	40	DCAB	
C[C@H](C(=O)NC[C@@H]1CCCO1)N1CCC[C@@H]1Cn1cncn1	75132980	YNYBKVLBNFJRLR-MCIONIFRSA-N	307.398	0.426	0	40	DCAB	
CC(=O)N1CCN([C@@H]2CN(Cc3nnc(C)o3)C[C@H]2C)CC1	76055567	DOSFRJLIXYJCDD-BXUZGUMPSA-N	307.398	0.362	0	40	DCAB	
CS(=O)(=O)CCN1CCN(Cc2nccn2C(F)F)CC1	86231085	SIVWNDFOCQSYNA-UHFFFAOYSA-N	322.381	0.440	0	40	DCAB	
CC(=O)N1CCC[C@H]1[C@H]1CCCN1CC(=O)N1CCNC1=O	89930504	WCCWTWTVZRPQAJ-OLZOCXBDSA-N	308.382	0.014	0	40	DCAB	
C[C@H]1CN(C)CCN1C(=O)c1ccc(N2CCNC2=O)cc1	89938527	WTNUODSZEGONNW-LBPRGKRZSA-N	302.378	0.992	0	40	DCAB	
CC[C@@]1(C(C)C)NC(=O)N(CCCNS(=O)(=O)CC)C1=O	89948076	ZDUIMXWGXPATAI-ZDUSSCGKSA-N	319.427	0.672	0	40	DCAB	
CCn1cc(S(=O)(=O)N2CCO[C@@H](CC(=O)O)C2)nc1C	91293972	SMWFAGHPUCEQLE-JTQLQIEISA-N	317.367	0.076	0	40	DCAB	
COCCn1cc2c(n1)[C@H](CNC(=O)c1ccncc1)OCC2	96059708	ABNWBIKNFZQHER-AWEZNQCLSA-N	316.361	0.968	0	40	DCAB	
COCCN1CCOC[C@@]2(C1)CN(C(=O)c1ccco1)CCO2	96076613	DXFSLMYZXVCSNC-MRXNPFEDSA-N	324.377	0.469	0	40	DCAB	
Cc1nc(N2CCOCC2)nc2c1COC[C@@]21CCN(C)C1	96244585	FSQRQWDDUPLMIZ-INIZCTEOSA-N	304.394	0.725	0	40	DCAB	
CCn1c(CN2CCC[C@H](C)C2)nc2c1c(=O)n(C)c(=O)n2C	96306538	RPSFOJFLARFXNS-NSHDSACASA-N	319.409	0.686	0	40	DCAB	
NC(=O)[C@H]1CCC[C@@H]1NS(=O)(=O)c1cccc(F)c1F	96428527	QCKFYONHOTZIEV-CBAPKCEASA-N	304.318	0.897	0	40	DCAB	
CC1(C)O[C@H]2[C@@H]3COc4nc5c(N)ncnc5n4[C@H](O3)[C@@H]2O1	104094994	VBXVHMIFMIBOSY-WOIOKPISSA-N	305.294	0.218	0	40	DCAB	
CC(C)N1CCC(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)O)CC1	225751983	FOPIUUQCEONBBN-DGAVXFQQSA-N	308.378	0.630	0	40	DCAB	
COCC(=O)N(C)C[C@@]1(O)CCCN(c2ccc(F)cn2)C1	257220690	DLSPLRJNTGUPJI-HNNXBMFYSA-N	311.357	0.657	0	40	DCAB	
Cc1ccn(CCC(=O)N[C@@H]2CC[C@@H](n3ccnc3C)[C@@H]2O)n1	257256047	KJWNSKLGOGAKJB-IIAWOOMASA-N	317.393	0.967	0	40	DCAB	
COc1ccc(NC(=O)[C@@]23C[C@H]2CN(C)S3(=O)=O)c(C)c1	260840518	VZXSEKKPLULHSV-IINYFYTJSA-N	310.375	0.976	0	40	DCAB	
CNS(=O)(=O)NCc1ccc(OCCN2CCCC2)cc1	390834620	ITRYVPLQSHASQG-UHFFFAOYSA-N	313.423	0.715	0	40	DCAB	
CCN(C(=O)c1cccc2c1OCCO2)[C@@H]1COC[C@@H](O)[C@H]1O	585287298	XEDRHAIFKTZIOP-BZPMIXESSA-N	323.345	0.041	0	40	DCAB	
O=C(c1nc[nH]n1)N1C[C@@H](O)[C@@]2(C[C@H](c3ccccc3)CO2)C1	585288373	XYBJWOKOSUUQAL-WOSRLPQWSA-N	314.345	0.564	0	40	DCAB	
CSc1nc(C)cc(N2CCO[C@H](C(=O)NC3CC3)C2)n1	1889070787	RXXJKHYPIZKSID-NSHDSACASA-N	308.407	0.991	0	40	DCAB	
O=C([C@H]1CN(Cc2cccc(F)c2)CCO1)N1CCOCC1	1889119379	ASVORQDQJRSKSL-OAHLLOKOSA-N	308.353	0.885	0	40	DCAB	
CC(=O)N1CC[C@H]2CO[C@H](CNC(=O)c3cscn3)[C@H]2C1	2055715970	OPGKSSKLEYCKHB-GMXVVIOVSA-N	309.391	0.756	0	40	DCAB	
CN(C)C[C@H]1CC[C@@]2(COCCN(C(=O)c3cc[nH]c3)C2)O1	2055793445	FMTYLJVOJWTWBP-GDBMZVCRSA-N	307.394	0.967	0	40	DCAB	
CCOC(=O)c1cnc(-n2[nH]c(C(F)(F)F)cc2=O)[nH]c1=O	4025182	QJEGIXGMTSFODU-UHFFFAOYSA-N	318.211	0.444	0	40	DCAB	
Cc1ccc(N2C[C@@H](NC(=O)N(CCO)CCO)CC2=O)cc1	4359953	SXYBXRLQOFIWBZ-ZDUSSCGKSA-N	321.377	0.097	0	40	DCAB	
CCOC(=O)C(=O)NN1C(=O)C=C(c2ccccc2)O[C@H]1C	5457352	YRVOPDMJNYMHBB-JTQLQIEISA-N	304.302	0.827	0	40	DCAB	
Cn1nnnc1SCC(=O)NCc1ccc(C(=O)O)cc1	5887316	CIFRQKSTRIRIDE-UHFFFAOYSA-N	307.335	0.317	0	40	DCAB	
CCNC(=O)CNC(=O)CN1C(=O)CCOc2ccccc21	8094720	MKPLRVJBRJOYQT-UHFFFAOYSA-N	305.334	0.054	0	40	DCAB	
C[C@@H]1CN(C(=O)COC(=O)c2ccc(C(N)=O)cc2)CCO1	11505989	HLDHQOYCYGYUPH-SNVBAGLBSA-N	306.318	0.190	0	40	DCAB	
Cc1ccccc1NC(=O)CN1CCN(S(C)(=O)=O)CC1	12887116	IJBZZGNKSFTFIG-UHFFFAOYSA-N	311.407	0.511	0	40	DCAB	
Cc1cc(C(=O)O)cc(S(=O)(=O)NCCN(C)C)c1C	13078516	AGZTYEXFZSVQCM-UHFFFAOYSA-N	300.380	0.842	0	40	DCAB	
O=C(Nc1ccccc1)[C@@H](O)[C@@H](O)C(=O)Nc1ccccc1	17877797	RMACBBOFZDWABJ-OKILXGFUSA-N	300.314	0.986	0	40	DCAB	biogenic
CN1CCN(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)CC1	22036933	QMXAXFWCNWSXPL-UHFFFAOYSA-N	322.434	0.522	0	40	DCAB	
Nc1nccnc1C(=O)NCC1(N2CCOCC2)CCCCC1	22411284	NOWZHPIPKIRWAK-UHFFFAOYSA-N	319.409	0.824	0	40	DCAB	
CCS(=O)(=O)N1CCN(c2nnnn2-c2ccccc2)CC1	35291210	HQVUHKBJYMWNPF-UHFFFAOYSA-N	322.394	0.134	0	40	DCAB	
O=C(O)c1ccc(F)c(NS(=O)(=O)N2CCOCC2)c1	37592308	NIIWYZOGXZHPTQ-UHFFFAOYSA-N	304.299	0.513	0	40	DCAB	
C[C@@H]1CN(S(=O)(=O)CCNC(=O)C(C)(C)C)C[C@@H](C)O1	40089306	QEOSHZWXWOOYOS-GHMZBOCLSA-N	306.428	0.588	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)[C@H]1CC(=O)N(c2ccccc2)C1	40509316	GXQISEURYCHRJT-RYUDHWBXSA-N	322.386	0.343	0	40	DCAB	
CCC[C@H](C)C(=O)N1CCN(CC(=O)NCCCOC)CC1	42000004	KWOILKLZPOCJSY-AWEZNQCLSA-N	313.442	0.720	0	40	DCAB	
O=C(CN1CCCC1=O)NCc1ccnc(N2CCCC2)c1	42663486	PHPYHKYTPVJJQH-UHFFFAOYSA-N	302.378	0.920	0	40	DCAB	
COCCOC[C@H](O)CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	43741115	JRIGTVRHELNNNO-QLFBSQMISA-N	322.405	0.291	0	40	DCAB	
COc1ccccc1OCC(=O)NC[C@H]1CCS(=O)(=O)C1	44457172	UAWGIYXQZHZORW-LLVKDONJSA-N	313.375	0.625	0	40	DCAB	
CCCn1nc(C(=O)NCCN2C(=O)CSC2=O)ccc1=O	44972595	DAJNXGCIAGSXAW-UHFFFAOYSA-N	324.362	0.079	0	40	DCAB	
COCCOc1ccc(S(=O)(=O)N2CC[C@H](CN)C2)cc1	50246449	MOTIQBGKEACAHX-GFCCVEGCSA-N	314.407	0.681	0	40	DCAB	
NC(=O)N1CCC[C@H](C(=O)NCCc2cn3ccccc3n2)C1	55234203	GSCMSYXMQBPEJG-LBPRGKRZSA-N	315.377	0.784	0	40	DCAB	
CCN1CCC[C@H](CNC(=O)c2nc3nccc(C)n3n2)C1	58313479	JOSYVRXIDHKEST-GFCCVEGCSA-N	302.382	0.894	0	40	DCAB	
COc1ccnc(N2CCN([C@@H](C)C(=O)N3CCCC3)CC2)n1	65624063	CMUIUDMKIDEVFX-ZDUSSCGKSA-N	319.409	0.618	0	40	DCAB	
O=C1CN(C(=O)CN2CCN(CC3CCCCC3)CC2)CCN1	71837423	CLHVHEZZRYJYGS-UHFFFAOYSA-N	322.453	0.143	0	40	DCAB	
COc1ccc(OC)c([C@@H](O)CN2CCN(C[C@H](C)O)CC2)c1	71877152	ZYSORTXSVMNVFV-BBRMVZONSA-N	324.421	0.736	0	40	DCAB	
O=C(Cn1cnnn1)N[C@H]1CCN(c2ccc(F)cc2F)C1	71883058	JAUXSKAXYAAIFE-JTQLQIEISA-N	308.292	0.346	0	40	DCAB	
COc1ncccc1C(=O)N1CCN([C@@H]2CCC[C@@H]2O)CC1	72269398	VFHDRHREPOGCFA-KGLIPLIRSA-N	305.378	0.761	0	40	DCAB	
C[C@@H](O)CN1CCN(C(=O)c2ccc(-n3ccnc3)nc2)CC1	75602898	SITIEBBGDQFBMC-CYBMUJFWSA-N	315.377	0.406	0	40	DCAB	
Cc1sc(=O)n(CCC(=O)N[C@@H]2CCC[C@@H]2C(N)=O)c1C	84061881	YPMMDOCLFRKTRN-WDEREUQCSA-N	311.407	0.687	0	40	DCAB	
CN1C[C@H]2CN(S(=O)(=O)Cc3ccccc3)CCN2C1=O	85436086	DWVJQMZRMOIIRO-ZDUSSCGKSA-N	309.391	0.568	0	40	DCAB	biogenic,in-vitro
CO[C@@H]1[C@H](C)[C@@H](NC(=O)N[C@@H]2CCS(=O)(=O)C2)C1(C)C	95986549	SYYGWYVTIAKZIS-GWOFURMSSA-N	304.412	0.532	0	40	DCAB	
CS(=O)(=O)N1CCO[C@@]2(CCCN(c3cnccn3)C2)C1	96049178	IHVGFUWIDQSODO-CYBMUJFWSA-N	312.395	0.107	0	40	DCAB	
CC(C)c1nc(N(C)C)nc(N2CCC[C@@H](c3nnn[nH]3)C2)n1	97234754	CILNSSFSQANUOA-SNVBAGLBSA-N	317.401	0.958	0	40	DCAB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1c1cccc2c(=O)[nH][nH]c(=O)c12	100930675	CGWOFLNMBFNSFA-RJVLYZLMSA-N	323.308	0.528	0	40	DCAB	
CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(CO)C(=O)O	218384479	SCFNXIJUTVXRIW-HOSYDEDBSA-N	304.751	0.914	0	40	DCAB	
Cc1noc(C)c1CCC(=O)N1CC[C@H](N2C(=O)COC2=O)C1	225701396	JGRHUVWXXFNFHG-NSHDSACASA-N	321.333	0.804	0	40	DCAB	
CCOC(=O)[C@@H](C)NC(=O)NCc1nc(-c2cc(C)on2)no1	238862486	KZIWTIGVNHDMAA-MRVPVSSYSA-N	323.309	0.784	0	40	DCAB	
O=C1NCCN1C(=O)NCc1nc(-c2cc(C3CC3)on2)no1	238898079	RFMWXYYVOCDEEH-UHFFFAOYSA-N	318.293	0.837	0	40	DCAB	
COC[C@@H](O)CNC(=O)NCc1ncnn1-c1ccccc1	252506080	VXXFDLSPEKHRHK-LBPRGKRZSA-N	305.338	0.074	0	40	DCAB	
CC(=O)N1CC2(CCN(CC(=O)N(C)C)CC2)C[C@@]1(C)CO	257203591	AQUFIASYLZDJAW-HNNXBMFYSA-N	311.426	0.160	0	40	DCAB	
CC(=O)N1CCN(C(=O)CCc2ccccc2)[C@@H](C(N)=O)C1	257231512	GHARJAXRWUKEGZ-CQSZACIVSA-N	303.362	0.164	0	40	DCAB	
COc1ccccc1CC(=O)N1C[C@@H](O)[C@H](N2CCCC2)C1	257254796	KESQMUKSZOPQAV-HUUCEWRRSA-N	304.390	0.905	0	40	DCAB	
CCc1cc(C(=O)N2CC[C@@](O)(CN3CCOCC3)C2)no1	257303388	SGZRKESJIACUKY-OAHLLOKOSA-N	309.366	0.146	0	40	DCAB	
CC(=O)N1CCN(C(=O)c2ccc(F)cc2)[C@@H](C(=O)N(C)C)C1	257331581	XTMLMVBMDXEYOA-CQSZACIVSA-N	321.352	0.587	0	40	DCAB	
Cn1cnc(CNC(=O)c2ccccc2-n2cc(CN)cn2)c1	257344309	ZWNVSXYBBZELFR-UHFFFAOYSA-N	310.361	0.995	0	40	DCAB	
CCO[C@@H]1C[C@](NC(=O)[C@@H]2COCCO2)(C(=O)O)C1(C)C	262765332	GILVDIDZINPVLH-RBZYPMLTSA-N	301.339	0.176	0	40	DCAB	
NC(=O)c1cc(F)c(F)cc1NS(=O)(=O)C[C@H]1CCCO1	451080438	CQONBWATSGRPJN-SSDOTTSWSA-N	320.317	0.984	0	40	DCAB	
CCn1ccnc1CNC(=O)c1cc(O)nc2ncn(C)c12	521460743	LGIIDJILGNCDNR-UHFFFAOYSA-N	300.322	0.820	0	40	DCAB	
NS(=O)(=O)[C@@H]1CCN(C(=O)NC[C@@H]2C[C@H]2c2ccccc2)C1	569192391	KTAUHFWRNRGDCC-MJBXVCDLSA-N	323.418	0.863	0	40	DCAB	
CCCN(C(=O)c1ccc2c(c1)OCO2)[C@@H]1COC[C@@H](O)[C@H]1O	643585651	VVMNNXZELDFVHO-JMSVASOKSA-N	323.345	0.388	0	40	DCAB	
CN(C)Cc1noc2c1C[C@H](NC(=O)c1ncccn1)CC2	2055734704	MOUMSDGVPGPNFK-SNVBAGLBSA-N	301.350	0.814	0	40	DCAB	
O=C(c1cncnc1)N1C[C@@H]2OCCN(c3ccccn3)[C@H]2C1	2056223274	CGKKBRXPNFHHMQ-KBPBESRZSA-N	311.345	0.601	0	40	DCAB	
NC(=O)CN1C(=O)[C@@](O)(CC(=O)c2ccccc2)c2ccccc21	89288	WVPHFLSDQXLLGS-GOSISDBHSA-N	324.336	0.979	0	40	DCAB	
CCN(CC)S(=O)(=O)c1ccc(N2CCN(C)CC2)nc1	3603091	JVMXSRLHWYBNFD-UHFFFAOYSA-N	312.439	0.864	0	40	DCAB	
Cc1n[nH]c(=O)c2c(NC(=O)CN3CCO[C@@H](C)C3)oc(C)c12	24082724	DZPBNJCNVCSEGB-QMMMGPOBSA-N	320.349	0.792	0	40	DCAB	
CC1(C)O[C@@H]2[C@H]3COc4nc5c(N)ncnc5n4[C@H](O3)[C@@H]2O1	4824904	VBXVHMIFMIBOSY-IOSLPCCCSA-N	305.294	0.218	0	40	DCAB	
COCCNC(=O)Cn1nc(-c2ccccc2C)ccc1=O	4968104	GRQHUQAWBYZTMM-UHFFFAOYSA-N	301.346	0.981	0	40	DCAB	
CCCOC(=O)[C@H]1[C@@H]2C=C[C@]3(CN(C[C@@H]4CCCO4)C(=O)[C@H]13)O2	100885807	CWKHMXLOOBRICA-GGOFEBJYSA-N	321.373	0.901	0	40	DCAB	
Cc1cc(CNC(=O)CCc2ccc(S(N)(=O)=O)cc2)no1	58210957	HQDHEUJVWAKWIX-UHFFFAOYSA-N	323.374	0.879	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)N[C@@H](C)[C@@H]2CCCO2)n(C)c1	27883780	AAVPNTYKALHYSJ-CABZTGNLSA-N	315.395	0.231	0	40	DCAB	
COC(=O)c1ccc(OCC(=O)NC2CC2)c(C(=O)OC)c1	3346177	GPOHJTOQBSGFTJ-UHFFFAOYSA-N	307.302	0.917	0	40	DCAB	
CC(C)C[C@]1(C)NC(=O)N(CC(=O)NC(=O)NC(C)C)C1=O	3326069	PCIFWSIWPVNMBT-AWEZNQCLSA-N	312.370	0.577	0	40	DCAB	
CS(=O)(=O)NC1CCN(C(=O)c2cc(Cl)ccn2)CC1	37979673	ZFZWUXOQFJYDBH-UHFFFAOYSA-N	317.798	0.889	0	40	DCAB	
CN(CC(=O)O)C(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]21	104530322	FCDUPOLHSWBTFL-LNLATYFQSA-N	315.395	0.255	0	40	DCAB	
CCN1C(=O)C[C@H](N(C)Cc2nc3ccccc3c(=O)[nH]2)C1=O	24572880	PGRYSCIYRBRKGQ-LBPRGKRZSA-N	314.345	0.502	0	40	DCAB	
Cc1c(C(=O)N2CCOCC2)cnn1[C@H]1CCS(=O)(=O)C1	49658018	GMEDKZKVGRLKIN-NSHDSACASA-N	313.379	0.024	0	40	DCAB	
COC(=O)[C@@H]1C[C@@H](NC(=O)Cn2ncc3ccccc32)CN1C	65492155	GFPRFFJTUNGTNP-OCCSQVGLSA-N	316.361	0.398	0	40	DCAB	
NC(=O)Cn1cc(NC(=O)NC[C@@H](O)c2ccccc2F)cn1	65443377	GHYLOMCRTZCPNH-GFCCVEGCSA-N	321.312	0.363	0	40	DCAB	
C[C@H](O)CNC(=O)C(=O)NCC1(c2ccccc2)CCOCC1	20717613	FZWOTHWFBYQYEL-ZDUSSCGKSA-N	320.389	0.348	0	40	DCAB	
NC(=O)[C@@H]1CCCN(C(=O)COC(=O)c2ccccc2F)C1	7398344	QVQJDSRWXWKBKT-SNVBAGLBSA-N	308.309	0.706	0	40	DCAB	
Cc1nn(C(C)C)c(C)c1S(=O)(=O)N[C@H](C)C(=O)N(C)C	70007830	CHVBMTCXRRJHQC-SNVBAGLBSA-N	316.427	0.836	0	40	DCAB	
NC(=O)c1ccc(N2CCN(C[C@@H](O)C(F)(F)F)CC2)cc1	97141612	RZNGIUQCHSUYLW-GFCCVEGCSA-N	317.311	0.831	0	40	DCAB	
Cn1ncnc1CNC(=O)c1nn(-c2ccc(F)cc2)cc1O	84304007	UTTMYHFGWPDAGB-UHFFFAOYSA-N	316.296	0.776	0	40	DCAB	
Cc1ccccc1-c1cc(NC(=O)CN2CC(=O)NC2=O)[nH]n1	95395250	ROCYTQZBMQTINZ-UHFFFAOYSA-N	313.317	0.875	0	40	DCAB	
COC(=O)c1ccc(/C=C/C(=O)N2CC[C@H](NC(N)=O)C2)cc1	95447654	UGULUEZBUGPMFU-LVDDQXARSA-N	317.345	0.756	0	40	DCAB	
Cc1nn(C)c2ncc(S(=O)(=O)N3CCC[C@@H](CO)C3)cc12	95972857	SPRBMHSANBDEDV-LLVKDONJSA-N	324.406	0.670	0	40	DCAB	
O=C(C[C@@H]1C(=O)Nc2ccccc21)N[C@H]1CCS(=O)(=O)C1	74715198	OEXIIMDTJRQVAC-ONGXEEELSA-N	308.359	0.416	0	40	DCAB	
COc1ccc([C@@H](O)CNC(=O)N[C@@H]2CCCCNC2=O)cc1	89438838	NXEVUEKGWBXOQV-KGLIPLIRSA-N	321.377	0.697	0	40	DCAB	
Cc1cc(C)c(CNC(=O)N[C@H]2CCCCNC2=O)c(=O)[nH]1	75117909	RGKFSMCQMSTXLX-LBPRGKRZSA-N	306.366	0.460	0	40	DCAB	
CC[C@H](CNC(=O)NC[C@@H]1CCS(=O)(=O)C1)N1CCCC1	89943403	AJGOAMAMZXWMCU-QWHCGFSZSA-N	317.455	0.595	0	40	DCAB	
Cc1cc(=O)cc([C@H]2CCCN2S(=O)(=O)c2cn(C)cn2)[nH]1	72364537	QHHLMTRCHWQKNQ-CYBMUJFWSA-N	322.390	0.943	0	40	DCAB	
C=CC(=O)N1CCc2cc(S(=O)(=O)N3CCOCC3)ccc21	47162980	VKQOKRVAPDPXGL-UHFFFAOYSA-N	322.386	0.783	0	40	DCAB	
CCC(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1	224270003	BQBIQQIPBYTISE-UHFFFAOYSA-N	300.380	0.842	0	40	DCAB	
CN(C)C[C@H]1CC[C@]2(COCCN(C(=O)c3ccnnc3)C2)O1	96160199	AGZXWCRDUURJNE-ZBFHGGJFSA-N	320.393	0.428	0	40	DCAB	
Fc1cnc(N2CCc3ncc(Cn4cncn4)n3CC2)nc1	96196992	MSDBTCFUDSKEHW-UHFFFAOYSA-N	314.328	0.515	0	40	DCAB	
O=C(O)CN1CCOC[C@@]2(C[C@@H](CNc3ccccn3)CO2)C1	96078542	VPCCKQLHEIVFQD-XJKSGUPXSA-N	321.377	0.686	0	40	DCAB	
CCCc1nnc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@H]32)s1	575422684	MQIACYNDUMTRSX-RNFRBKRXSA-N	302.381	0.186	0	40	DCAB	
CCc1ccc(CN(C)C(=O)CN2CCN(CCO)CC2)cc1	61758290	IVUTYBOTHIRFRO-UHFFFAOYSA-N	319.449	0.817	0	40	DCAB	
NC(=O)C[C@H](NC(=O)COc1ccc(Cl)cc1)C(=O)O	1648589	BVMYJOFQTBOGQB-VIFPVBQESA-N	300.698	0.164	0	40	DCAB	
COCCCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2C	5026390	LYNLFOJUGBWLSU-UHFFFAOYSA-N	300.336	0.446	0	40	DCAB	
O=C(NCCCN1CCOCC1)C(=O)NCCC1=CCCCC1	19831157	ZQWHKKKQOZBMSX-UHFFFAOYSA-N	323.437	0.832	0	40	DCAB	
Cn1c(=O)c2c(nc(Cl)n2C[C@H]2CCCCO2)n(C)c1=O	21838540	FBSAGNGJDAZFLH-MRVPVSSYSA-N	312.757	0.656	0	40	DCAB	
CN(CC1CN(c2ncc(Cl)cn2)C1)S(=O)(=O)C1CC1	1888849417	NZPOPCOOFUWJBK-UHFFFAOYSA-N	316.814	0.990	0	40	DCAB	
O=C1[C@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@@H]2CCN1CC1CC1	1565547153	LKQKAPYVWUZIKI-BTFPBAQTSA-N	304.390	0.596	0	40	DCAB	
O=C([C@H]1CCOC1)N1C[C@@H]2OCCN(Cc3cccnc3)[C@@H]2C1	1565554200	TUEQUYWRVNWORV-XHSDSOJGSA-N	317.389	0.530	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)N[C@@H](C)[C@@H]2CCCO2)cc1	40497655	JZRLNKTTYFCHKX-GWCFXTLKSA-N	312.391	0.892	0	40	DCAB	
O=C(CCn1c(=O)oc2ccccc21)N[C@@H]1CCS(=O)(=O)C1	40468051	DNCSLSUEJZLIAD-SNVBAGLBSA-N	324.358	0.288	0	40	DCAB	
CC(=O)c1ccc(S(=O)(=O)NCCCn2cncn2)cc1	40515901	LMXIDJIWPURBAP-UHFFFAOYSA-N	308.363	0.849	0	40	DCAB	
Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)c(O)c1	32870572	ZLGMUYWTUHIBLJ-UHFFFAOYSA-N	303.318	0.957	0	40	DCAB	
O=C(CCNC(=O)c1ccc(Cl)cc1)NCC(=O)NC1CC1	6989915	JNSBYVBSMRYPGQ-UHFFFAOYSA-N	323.780	0.855	0	40	DCAB	
Cc1ccc2nc(Cn3cnc4c3c(=O)n(C)c(=O)n4C)cn2c1	7064790	HCYCQWYWXLXVTQ-UHFFFAOYSA-N	324.344	0.438	0	40	DCAB	
CN1CCN(S(=O)(=O)c2ccc(N3CCCC3)nc2)CC1	12631789	PKFIGYCKYPLEBW-UHFFFAOYSA-N	310.423	0.618	0	40	DCAB	
CC(C)[C@H](C)NC(=O)COC(=O)c1cccc(-n2cnnn2)c1	12795918	DCAOWNNWWYHWON-NSHDSACASA-N	317.349	0.980	0	40	DCAB	
C[C@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(CCC(N)=O)C1=O	24099862	AATUHJRCOWGPID-OAHLLOKOSA-N	319.317	0.144	0	40	DCAB	
CNC(=O)CNC(=O)c1ccc(S(=O)(=O)C(F)F)cc1	25194681	LAKQHWJPTKSDKY-UHFFFAOYSA-N	306.290	0.159	0	40	DCAB	
CN(C)S(=O)(=O)NCc1ccccc1CN1CCCC1=O	26832303	NCPPFAGODVRTRO-UHFFFAOYSA-N	311.407	0.705	0	40	DCAB	
C[C@@H](C(=O)Nc1ccc(N2CCOCC2)nc1)n1cncn1	27585635	KOEJAJCNNVHDCO-NSHDSACASA-N	302.338	0.709	0	40	DCAB	
NC(=O)c1ccsc1NC(=O)CCN1CCC(C(N)=O)CC1	28851915	RJXGYJPMICSRMH-UHFFFAOYSA-N	324.406	0.373	0	40	DCAB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN1CCNCC1	36138905	NDFNMZNUZCXDAG-ZDUSSCGKSA-N	312.439	0.265	0	40	DCAB	
CC1CCC(NC(=O)C[C@@H]2CCS(=O)(=O)C2)(C(=O)O)CC1	36870767	ZVEAHXGOOWMVJP-CVZZAPKMSA-N	317.407	0.961	0	40	DCAB	
CCN(Cc1cccc(F)c1)C(=O)Cn1ccc(=O)[nH]c1=O	44874998	HCYHXQQODHFIPL-UHFFFAOYSA-N	305.309	0.724	0	40	DCAB	
C[C@@H](C(=O)NCCc1ccc2c(c1)OCCO2)S(C)(=O)=O	44948787	WRIIVPBNYDAGRV-JTQLQIEISA-N	313.375	0.550	0	40	DCAB	
O=C(NCCN1CCOCC1)c1nnc2ccc(Cl)cc2n1	46088554	DBWNARXEZFZKBS-UHFFFAOYSA-N	321.768	0.740	0	40	DCAB	
COC(=O)[C@H](CC(C)C)NC(=O)CN1CCC(CO)CC1	46091231	HYIWORDXSYAXKF-ZDUSSCGKSA-N	300.399	0.395	0	40	DCAB	
CS(=O)(=O)N(Cc1ccccc1)Cc1nc(N)cc(=O)[nH]1	49468803	CQIISPMIMHUKAP-UHFFFAOYSA-N	308.363	0.314	0	40	DCAB	
CC(=O)N1CCCN(CCCN2C(=O)NC(C)(C)C2=O)CC1	52310462	HRFCEPVJABAXLC-UHFFFAOYSA-N	310.398	0.261	0	40	DCAB	
O=C([C@@H]1CCS(=O)(=O)C1)N1CCN(Cc2ccccn2)CC1	53195032	KZHSRKVUVURMJT-CYBMUJFWSA-N	323.418	0.161	0	40	DCAB	
Cc1noc(C2CCN(C(=O)[C@H]3CCN(C)C(=O)C3)CC2)n1	53448401	PSLKCBYSXXHGBW-LBPRGKRZSA-N	306.366	0.952	0	40	DCAB	
CC(C)c1nnc2n1C[C@H](NC(=O)c1ccc(=O)n(C)n1)CC2	65538551	RLNPQULUWKLFRD-SNVBAGLBSA-N	316.365	0.240	0	40	DCAB	
O=C(CN1CCC[C@@H](Cn2cncn2)C1)NCc1ccco1	69662629	INCNQYQMYGVCRA-CYBMUJFWSA-N	303.366	0.900	0	40	DCAB	
CCO[C@@H]1CCCN(C(=O)CN2C(=O)NC3(CCCC3)C2=O)C1	71825549	IANMAPBNLCONIQ-GFCCVEGCSA-N	323.393	0.879	0	40	DCAB	
Cn1nnnc1SCCC(=O)N1CCC[C@@H](N2CCCC2)C1	71886446	FFBSIEQDSNEFQQ-GFCCVEGCSA-N	324.454	0.779	0	40	DCAB	
CC(C)CS(=O)(=O)CC(=O)N1CCC[C@@H](n2cncn2)C1	72234902	LAATTZHUWFEDEZ-GFCCVEGCSA-N	314.411	0.512	0	40	DCAB	
NC(=S)c1ccc(-c2nc(C(N)=S)c(C(N)=S)[nH]2)cc1	72284261	WKXHMLFXENTOTG-UHFFFAOYSA-N	321.456	0.979	0	40	DCAB	
O=C(N[C@@H]1CCNC[C@H]1O)c1nc2ccc(Cl)cn2c1F	77521759	HGXZWAUGARPEEC-RKDXNWHRSA-N	312.732	0.579	0	40	DCAB	
CC(=O)N1Cc2nccn2C[C@H](COCC(=O)N2CCCC2)C1	96187938	GUHALRGAKNJCEC-AWEZNQCLSA-N	320.393	0.500	0	40	DCAB	
CN(C)C(=O)COC[C@@H]1CN(CC2CC2)Cc2ccnn2C1	96189075	ROSRWAMGRJOOPK-CQSZACIVSA-N	306.410	0.830	0	40	DCAB	
CCS(=O)(=O)N1CC[C@@]2(C[C@H](Nc3ncccn3)CO2)C1	96219383	ODBJUUQISKZSRF-WCQYABFASA-N	312.395	0.472	0	40	DCAB	
COCC(=O)N1CCC[C@@]2(CCN(CCN3CCCC3)C2=O)C1	96224260	WWMUURMCWFSFAG-QGZVFWFLSA-N	323.437	0.570	0	40	DCAB	
COCCN1C(=O)C[C@@H]2[C@H]1CCN2C(=O)c1cncc(C)c1	96245758	JZAKGZYZSHRDFF-ZIAGYGMSSA-N	303.362	0.852	0	40	DCAB	
Cc1cccc(CS(=O)(=O)N2CC[C@H](S(C)(=O)=O)C2)c1	96365192	NFCZXVYRVVTCBY-ZDUSSCGKSA-N	317.432	0.944	0	40	DCAB	
CCCS(=O)(=O)Nc1cccc(C(=O)N[C@H](C)CO)c1	97202314	FXGCMGFEXRKTHZ-SNVBAGLBSA-N	300.380	0.949	0	40	DCAB	
Cc1nc(N2CCOCC2)ncc1-c1cc(=O)n2ncnc2[nH]1	101450479	OSQGEVOYJQYYBF-UHFFFAOYSA-N	313.321	0.020	0	40	DCAB	
COCCNC(=O)CN1CC(O)=C(c2nc(C)cs2)C1=N	102737896	UOJBIXHMCQMDNF-UHFFFAOYSA-N	310.379	0.776	0	40	DCAB	
O=C1C[C@@H](n2nnn(-c3cccc(O)c3)c2=S)[C@H]2CO[C@H]1O2	103006494	QDNHPNDNFFYSOS-JLLWLGSASA-N	320.330	0.759	0	40	DCAB	
CC(=O)N1CCO[C@H]2CCN(C(=O)c3csc(C)n3)C[C@@H]21	108526635	NNNOFSWRTHJVLY-STQMWFEESA-N	309.391	0.913	0	40	DCAB	
CCN(Cc1ccncc1)[C@@H]1CN(C(=O)c2cnco2)C[C@H]1O	257248022	JBRXCYVXCIIMOH-ZIAGYGMSSA-N	316.361	0.777	0	40	DCAB	
CCCn1nc(C)c(C(=O)N2CCO[C@@](C)(C(N)=O)C2)c1C	257321083	WAACGCLTSTWVGQ-OAHLLOKOSA-N	308.382	0.626	0	40	DCAB	
CN(C)C(=O)NC[C@@H]1CN(CC2CCOCC2)Cc2ccnn21	306122971	AAZYXBFCCDGYRO-OAHLLOKOSA-N	321.425	0.938	0	40	DCAB	
Cc1cc(C)nc(O[C@@H]2CCN(C(=O)N3CCN(C)CC3)C2)n1	390827969	MREDEAJBFLZRCT-CQSZACIVSA-N	319.409	0.914	0	40	DCAB	
CN(CC(F)(F)F)C(=O)N1CC[C@@](CC(=O)O)(C(=O)O)C1	548764171	RHQVFIGWCQUECL-JTQLQIEISA-N	312.244	0.852	0	40	DCAB	
O=S1(=O)C[C@@H](O)[C@H](N(CCO)Cc2ccccc2Cl)C1	575422243	UEXPIRCXMZDGJC-CHWSQXEVSA-N	319.810	0.292	0	40	DCAB	
O[C@@H]1[C@H](O)COC[C@H]1CNCc1c[nH]nc1-c1ccccc1	585285452	DFZDMENTIBDSLI-FMKPAKJESA-N	303.362	0.535	0	40	DCAB	
Cn1cc(/C=C/C(=O)N[C@@H]2CCC[C@@H](N3CCCC3)[C@@H]2O)cn1	585289500	IWSMLDFUAHUGOJ-JTWJQQFASA-N	318.421	0.927	0	40	DCAB	
COCCNC(=O)[C@H]1CCc2c(C(=O)N3CCC3)ncn2C1	2055718027	WNBIFTHJVNGSGW-NSHDSACASA-N	306.366	0.054	0	40	DCAB	
CCOC(=O)[C@@H]1CCCN(S(=O)(=O)c2cnn(CC)c2)C1	2804045	OYDYWHIJSHLEFS-LLVKDONJSA-N	315.395	0.867	0	40	DCAB	
COCC(=O)Nc1cc(C)nn1-c1nc2c(c(=O)[nH]1)CCC2	7422486	FPFADOKPEFORAD-UHFFFAOYSA-N	303.322	0.338	0	40	DCAB	
CC(C)NC(=O)NC(=O)[C@H](C)Sc1n[nH]c(=O)n1C1CC1	7776306	XMXIDPYPSSIFFY-ZETCQYMHSA-N	313.383	0.621	0	40	DCAB	
COc1ccc(OC)c([C@H](C)N[C@H]2CS(=O)(=O)C[C@@H]2O)c1	8428773	AYTDWXOWMXYDFL-XDTLVQLUSA-N	315.391	0.512	0	40	DCAB	
C[C@@H]1C[C@@H](C)CN(C(=O)Cn2nnn(-c3cccs3)c2=O)C1	14022555	XBLUQGPPKLDTID-GHMZBOCLSA-N	321.406	0.995	0	40	DCAB	
C[C@@H](OC(=O)CC[C@@H]1NC(=O)NC1=O)C(=O)Nc1ccccc1	19001593	UUNWXPMOJTYZCF-KOLCDFICSA-N	319.317	0.545	0	40	DCAB	
CCS(=O)(=O)N1C[C@H]2NC(=O)c3ccccc3C(=O)[C@@]2(C)C1	19520480	BPBPVKZLYWKFDD-DOMZBBRYSA-N	322.386	0.653	0	40	DCAB	
C[C@@H](OC(=O)c1ccc2c(c1)OCCCO2)C(=O)NC(N)=O	21417540	NLXHJXRBMQHZKE-MRVPVSSYSA-N	308.290	0.588	0	40	DCAB	
C[C@@H](COC[C@H](O)CN1CCN(CCO)CC1)c1ccccc1	22465256	YYSXXIALKGJBLH-FUHWJXTLSA-N	322.449	0.778	0	40	DCAB	
COCCNC(=O)NC(=O)CNc1ccc(C(=O)OC)cc1C	22957856	JNNAVPQTQPYBGL-UHFFFAOYSA-N	323.349	0.666	0	40	DCAB	
O=C(CCn1cncn1)N1CCN(C(=O)c2ccccc2)CC1	23395163	DFJHAEHTVBUFJD-UHFFFAOYSA-N	313.361	0.653	0	40	DCAB	
Cn1ccc(NC(=O)CNC2=NS(=O)(=O)c3ccccc32)n1	24472552	WAWMEEOJPHAEGO-UHFFFAOYSA-N	319.346	0.097	0	40	DCAB	
COC(=O)c1ccc(CCNC(=O)c2nccnc2N)cc1	25078951	WTONSIFUSBIABA-UHFFFAOYSA-N	300.318	0.818	0	40	DCAB	
CNC(=O)[C@H]1CN(C(=O)[C@@H](C)n2cccn2)c2ccccc2O1	28488914	VKBQEXNAAWCKLA-BXUZGUMPSA-N	314.345	0.984	0	40	DCAB	
O=C(NC[C@H]1CCOC1)[C@H](Cc1ccccc1)n1cnnn1	41938854	UIYIBKMIYGATMU-KGLIPLIRSA-N	301.350	0.610	0	40	DCAB	
C[C@@H](CNC(=O)[C@@H]1CCCCN1S(C)(=O)=O)N1CCCC1	42509349	VRERJUWBUUVGIY-STQMWFEESA-N	317.455	0.401	0	40	DCAB	
Cc1noc(NC(=O)C2=NN(c3ccccc3)[C@H](C(N)=O)C2)n1	42703268	ZZLVPGXVAUHUNQ-NSHDSACASA-N	314.305	0.437	0	40	DCAB	
CC(=O)N1CCN(C(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)CC1	44718048	QQNASPTUURILGH-CYBMUJFWSA-N	307.394	0.468	0	40	DCAB	
CS(=O)(=O)c1ccc(C(=O)NCCNc2cnccn2)cc1	48344770	UUGMJXROOJPNKO-UHFFFAOYSA-N	320.374	0.722	0	40	DCAB	
Cc1cc(NC(=O)CN(C)c2ncnc3c2CN(C)CC3)no1	65478862	AZFNFAUETAUOIO-UHFFFAOYSA-N	316.365	0.836	0	40	DCAB	
C[C@H]1C(=O)NCCN1C(=O)CN1C(=O)CSc2ccccc21	65587033	HZJWUCIWOYXFFT-JTQLQIEISA-N	319.386	0.472	0	40	DCAB	
Cc1cccc(C(=O)N[C@H]2CS(=O)(=O)C[C@H]2N2CCCC2)n1	69482363	YFLKOUZCNLLQBL-UONOGXRCSA-N	323.418	0.381	0	40	DCAB	
O=S1(=O)CC[C@@H](NCCNc2nccc(C(F)(F)F)n2)C1	69739484	RPXQUNGVWTUJMF-MRVPVSSYSA-N	324.328	0.684	0	40	DCAB	
Cc1cc(C)n(C[C@@H]2CCCN2CCCS(N)(=O)=O)n1	69947500	OBZSNTJYBDBURI-ZDUSSCGKSA-N	300.428	0.643	0	40	DCAB	
CCCN1CCC(NC(=O)CN(C)S(=O)(=O)CC)CC1	72314175	HTYOVIFFEMBBNZ-UHFFFAOYSA-N	305.444	0.259	0	40	DCAB	
CN(CCc1ccccn1)C(=O)CNC(=O)N(C)CC(F)F	78441169	CSUIIUPJBFYHQV-UHFFFAOYSA-N	314.336	0.989	0	40	DCAB	
Cc1ccccc1CN1CCC(NC(=O)[C@H]2CNC(=O)N2)CC1	89689351	NYIUVQCUSXPJPE-OAHLLOKOSA-N	316.405	0.757	0	40	DCAB	
CN(C)c1ccc([C@H](O)CNC(=O)CN2C(=O)CCC2=O)cc1	90611683	ZIARHXSAJSDYJR-CYBMUJFWSA-N	319.361	0.051	0	40	DCAB	
CCS(=O)(=O)N1CC[C@H]2C[C@@H](c3nc(C)no3)O[C@@H]2C1	96042975	MQHBALOLOABLAK-GARJFASQSA-N	301.368	0.880	0	40	DCAB	
CNC(=O)[C@@H]1CCO[C@@H]2CCN(c3cc(OC)ncn3)C[C@H]21	96043326	ASTZPOABEWEMSP-GRYCIOLGSA-N	306.366	0.463	0	40	DCAB	
O=C([C@@H]1CCO[C@@H]2CCN(c3ncccn3)C[C@H]21)N1CCCO1	96043389	ULEQMLMLTXDQJC-HZSPNIEDSA-N	318.377	0.872	0	40	DCAB	
CCOC(=O)[C@H]1CN(S(=O)(=O)CC)Cc2ncn(CC)c21	96059394	VQMOCZMAAXCYRE-JTQLQIEISA-N	315.395	0.715	0	40	DCAB	
Cn1cc(N2C[C@@H]3CN(C(=O)c4cccnc4)C[C@@H]3C2=O)cn1	96245250	DLHUMUMTNWXHML-JSGCOSHPSA-N	311.345	0.550	0	40	DCAB	
C[C@@H]1C[C@H]1C(=O)NCCCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	101572159	WRAOIPSFQMNOJH-JJEKRJTGSA-N	302.374	0.956	0	40	DCAB	
CC(=O)n1ncc2ccc(B(O)OC(C)(C)C(C)(C)O)cc21	200338006	KTNDTEINEROQNG-UHFFFAOYSA-N	304.155	0.950	0	40	DCAB	
CCS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)C1(CO)CO	218146809	KXNQSQYLYZCQBS-OLZOCXBDSA-N	314.359	0.287	0	40	DCAB	
CNc1nccnc1[C@H]1CN(C(=O)c2nccn2C)CCO1	257294015	QSBUZUKKJGQIEA-SNVBAGLBSA-N	302.338	0.466	0	40	DCAB	
CS(=O)(=O)N1CCC(c2nnc([C@@H]3CCCNC3)o2)CC1	257305751	SRJIBEHNAWODJL-LLVKDONJSA-N	314.411	0.676	0	40	DCAB	
Cc1ncoc1C(=O)N(C)C[C@@]1(O)CCN(c2cnccn2)C1	257330671	XPKRUJUPXAMPHJ-HNNXBMFYSA-N	317.349	0.486	0	40	DCAB	
CO[C@@]1(C(=O)O)CCN(S(=O)(=O)c2ccc(C)s2)C1	530152021	VNBNWGMOWLOLAG-NSHDSACASA-N	305.377	0.921	0	40	DCAB	
COc1cccc([C@H](CC(=O)O)NC(=O)[C@H]2COCCO2)c1	532599396	CYIMRWSNIGZHEU-QWHCGFSZSA-N	309.318	0.743	0	40	DCAB	
COCC(=O)N1Cc2ccnn2[C@@H](C(=O)NC2CCCC2)C1	575403544	GIIKZQVFSCHMLD-CYBMUJFWSA-N	306.366	0.472	0	40	DCAB	
COC[C@H]1c2c(cnn2C)CCN1C(=O)Cc1ccn(C)n1	585110935	ASDOJBPWPNQCNL-ZDUSSCGKSA-N	303.366	0.469	0	40	DCAB	
CNc1ncc(CN2CC[C@](O)(COc3ccccc3)C2)cn1	585276420	JOHJOZXXDYVQPK-QGZVFWFLSA-N	314.389	1.534	0	40	DCAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)CCc2c(C)n[nH]c2C)[C@@H]1O	585287259	WBIYXGCMFMJHDB-NFAWXSAZSA-N	311.382	0.192	0	40	DCAB	
O=C1CO[C@@H]2[C@@H](c3ccccc3)CN(C(=O)C3CC3)[C@@H]2CN1	2037983937	LHPLCSOKRJLLOA-IIAWOOMASA-N	300.358	0.906	0	40	DCAB	
COc1cccc(CNCCNC(=O)c2nonc2N)c1OC	4998059	XAZAWURGLQVZOZ-UHFFFAOYSA-N	321.337	0.189	0	40	DCAB	
COC(=O)c1cn(-c2ccccc2N)cc(C(=O)OC)c1=O	8702629	UQKTYIHHASFBSC-UHFFFAOYSA-N	302.286	0.993	0	40	DCAB	
C[C@@H](NC(N)=O)C(=O)NCCc1ccc(-n2cccn2)cc1	10222257	OPGKMZPNWCDYCE-LLVKDONJSA-N	301.350	0.588	0	40	DCAB	
NC(=O)c1cc(NC(=O)[C@H]2CCS(=O)(=O)C2)ccc1Cl	12868727	UJNQUYZWOSDLAE-ZETCQYMHSA-N	316.766	0.812	0	40	DCAB	
CN(CC(=O)NC1CCCCCC1)[C@H]1CCS(=O)(=O)C1	14019592	QGLKURORMPKWNP-ZDUSSCGKSA-N	302.440	0.944	0	40	DCAB	
O=C(NCc1n[nH]c(=O)c2ccccc12)C(=O)N1CCCCC1	15728937	FCHATUGURHTZBQ-UHFFFAOYSA-N	314.345	0.552	0	40	DCAB	
N[C@@H](CS[C@@H]1CC(=O)N(c2ccccc2F)C1=O)C(=O)O	16899850	NPUNKDFNKVITGB-WCBMZHEXSA-N	312.322	0.603	0	40	DCAB	
O=C(c1cc[nH]n1)N1CCO[C@H](C(=O)N2CCCCCC2)C1	19747288	TXWUPBPSFWWDRK-ZDUSSCGKSA-N	306.366	0.653	0	40	DCAB	
O=S(=O)(c1ccc(F)cc1F)N1CCN(CCO)CC1	25286465	GNCDPOQUSPZDJD-UHFFFAOYSA-N	306.334	0.263	0	40	DCAB	
COCCNC(=O)Cn1c(S(C)(=O)=O)nc2ccccc21	29591771	GRZUHSONHGMWTL-UHFFFAOYSA-N	311.363	0.202	0	40	DCAB	
CN(C)c1ncc2c(n1)CN(CCCN1CCOCC1)C2=O	41122969	MEBUEKCYPGFMDI-UHFFFAOYSA-N	305.382	0.221	0	40	DCAB	
Cc1ccccc1OCCN(C)C(=O)C[C@H]1NC(=O)NC1=O	42816595	IVJQHFHXEQLKCZ-LLVKDONJSA-N	305.334	0.430	0	40	DCAB	
NC(=O)[C@@H]1CC(C(=O)OC[C@@H]2CCCO2)=NN1c1ccccc1	43976335	WMGDLMWBDCCCQV-JSGCOSHPSA-N	317.345	0.829	0	40	DCAB	
CC(C)Cc1noc(CN2CCC(C(=O)NC[C@H](C)O)CC2)n1	44951026	POXZPTPMZSZUDE-LBPRGKRZSA-N	324.425	0.977	0	40	DCAB	
Cc1cc(C(=O)NC2CCN(CC(N)=O)CC2)nn1C(C)(C)C	45056807	VBACBWFENMZILK-UHFFFAOYSA-N	321.425	0.626	0	40	DCAB	
O=C(NCCN1CCOCC1)[C@H]1CC(=O)N(Cc2ccco2)C1	45973394	PICZDHRJKKQGNL-ZDUSSCGKSA-N	321.377	0.077	0	40	DCAB	
Cn1ccc(CN2CCC(C(=O)N3CCOCC3)CC2)cc1=O	51592166	HUBUJFMBFNVUAZ-UHFFFAOYSA-N	319.405	0.456	0	40	DCAB	
C[C@H]1CCCN(CCNC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)C1	65452734	DAGPKPPAOKQKHL-QWHCGFSZSA-N	317.455	0.547	0	40	DCAB	
Cc1nn(C)c(N2CCOCC2)c1CN[C@H](C)Cn1cccn1	65475089	IYJVSIPKSPPDED-CYBMUJFWSA-N	318.425	0.940	0	40	DCAB	
O=C1CC[C@@H](C(=O)NC[C@H](c2cccs2)N2CCOCC2)N1	65590684	SXIIXDPQLOBXFU-NWDGAFQWSA-N	323.418	0.516	0	40	DCAB	
COC[C@@]1(C)NC(=O)N(CC(=O)N2[C@@H](C)CCC[C@H]2C)C1=O	66084037	ZWQZYZBLJVRZLX-JRPNMDOOSA-N	311.382	0.733	0	40	DCAB	
CCOC(=O)CN(C)C(=O)CN1CCN(c2ccccc2)CC1	69594135	MAICLXJOTUIEJU-UHFFFAOYSA-N	319.405	0.830	0	40	DCAB	
CC(C)N1CCO[C@@H](CN2CCN(Cc3nccn3C)CC2)C1	69947189	CMYBWIBFRRMUTG-INIZCTEOSA-N	321.469	0.647	0	40	DCAB	
CNC[C@H]1CCN(S(=O)(=O)c2cccc3nsnc23)C1	71145021	GWLOFKLYXOGTIB-SECBINFHSA-N	312.420	0.921	0	40	DCAB	
Cc1ccc(OCC(=O)N2CCN([C@H](C)C(N)=O)CC2)cc1	71850018	OXRHPAGSAIMKBN-CYBMUJFWSA-N	305.378	0.392	0	40	DCAB	
CN1C(=O)CO[C@H](C(=O)NCCO)[C@@H]1c1ccc(Cl)cc1	72241299	SVTPADNBVXSQMP-STQMWFEESA-N	312.753	0.347	0	40	DCAB	
CC(C)[C@H](NC(=O)c1cccs1)C(=O)NC[C@@H]1CCC(=O)N1	72283680	YHPAXXMRLPZUTQ-GWCFXTLKSA-N	323.418	0.897	0	40	DCAB	
CN(CCO)C[C@@H](CC(=O)Nc1ccc(Cl)nc1)C(=O)O	72405440	YVPFAXQBXAKVNS-SECBINFHSA-N	315.757	0.689	0	40	DCAB	
Cc1onc2c(=O)n(C)nc(C(=O)N3CCN(C)C[C@H]3C)c12	89567338	HQICRKJXBMKORQ-MRVPVSSYSA-N	305.338	0.006	0	40	DCAB	
CNC(=O)[C@@H](CC(C)C)NS(=O)(=O)c1c(C)noc1C	95953216	VFEUAXVRCLGEAZ-SNVBAGLBSA-N	303.384	0.730	0	40	DCAB	
COCCn1cc2c(n1)[C@H](CNC(=O)c1ccncn1)OCC2	96044324	JXPWBVOBVYHXHV-ZDUSSCGKSA-N	317.349	0.363	0	40	DCAB	
CN(C)C(=O)[C@H]1C[C@]2(CCCN(Cc3cnn(C)c3)C2)CO1	96048884	KSNFBHPMOIJDER-ZBFHGGJFSA-N	306.410	0.879	0	40	DCAB	
CC(=O)N1CC[C@@H]2O[C@H](C(=O)NCc3cnc(C)cn3)C[C@@H]21	96186599	DEFOIUZUEDTLBA-IHRRRGAJSA-N	304.350	0.180	0	40	DCAB	
CC(=O)N1CCO[C@@H]2CCN(C(=O)c3cnccn3)CC[C@H]21	96249507	NHBMWMZXUPLIIL-ZIAGYGMSSA-N	304.350	0.329	0	40	DCAB	
O=S(=O)(C[C@@H]1CCCCO1)N[C@H]1CCCn2ncnc21	97013317	XJZJTFFLMDJVRW-QWRGUYRKSA-N	300.384	0.602	0	40	DCAB	
COCc1noc(CN2CCN(Cc3ncc(C)o3)CC2)n1	195572179	BQXAEMRRKWDBHJ-UHFFFAOYSA-N	307.354	0.830	0	40	DCAB	
CNS(=O)(=O)c1cccc(C(=O)NCc2ccccn2)c1	198546501	PDPGEIIKPFLDQJ-UHFFFAOYSA-N	305.359	0.920	0	40	DCAB	
O=C(CN1C(=O)CCC1=O)NC[C@H](c1ccsc1)N1CCC1	225593482	KWFIDWDOSJVCKJ-GFCCVEGCSA-N	321.402	0.760	0	40	DCAB	
Cn1ccnc1S(=O)(=O)C1CN(C(=O)[C@@H]2CC=CCC2)C1	225678118	PCAYRTMYEWWJHJ-LLVKDONJSA-N	309.391	0.761	0	40	DCAB	
COCCNC(=O)[C@H]1CN(Cc2ccoc2)Cc2ncn(C)c21	248004472	BLYCTHARGVUOLN-ZDUSSCGKSA-N	318.377	0.875	0	40	DCAB	
COCCC(=O)N1CC[C@@](O)(CN2CCC(F)(F)CC2)C1	257284239	PBVQBAIYKGUAFF-CYBMUJFWSA-N	306.353	0.717	0	40	DCAB	
CN1CCN(C(=O)COc2ccccc2)[C@@H](C(=O)N(C)C)C1	257336509	YOTVSJXNCALJLZ-CQSZACIVSA-N	305.378	0.296	0	40	DCAB	
CN(C)c1nccnc1[C@H]1CN(C(=O)c2cc[nH]n2)CCO1	257340025	ZEESIVIWDYFXKS-LLVKDONJSA-N	302.338	0.479	0	40	DCAB	
O=C(CN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C1=O)NC[C@H]1CCCO1	408688788	XNWZLNMRTFHSRB-APLVYKGISA-N	306.362	0.313	0	40	DCAB	
COC(=O)c1cn(NC(=O)c2cc(C)no2)cc2c(O)nnc1-2	524732443	DKKWGKMQPCNOGZ-UHFFFAOYSA-N	317.261	0.555	0	40	DCAB	
Cc1noc(CC(=O)N2CC[C@@H]3[C@@H]2CC(=O)N3CC2CC2)n1	585107685	WRBYRJYLPYOLFV-NEPJUHHUSA-N	304.350	0.532	0	40	DCAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)CC[C@H]1CCCO1	585287759	FCPFZPOHMJYUKJ-BHPKHCPMSA-N	301.383	0.833	0	40	DCAB	
CO[C@]1(CCC(N)=O)CCCN(C(=O)/C=C/c2cnc[nH]2)C1	585288485	BQAJQBGAPOOCEJ-BWPKMQGJSA-N	306.366	0.696	0	40	DCAB	
CO[C@@]1(CCC(N)=O)CCCN(C(=O)/C=C/c2ccnn2C)C1	585288818	ALFYOVPQOWRHHI-DWTRPJMMSA-N	320.393	0.706	0	40	DCAB	
CS(=O)(=O)c1cccc(CNC(=O)N2C[C@@H]3CC[C@]3(N)C2)c1	1553487391	CBSVLQYKXXVIHV-WFASDCNBSA-N	323.418	0.723	0	40	DCAB	
CNC(=O)C[C@H]1CN(C(=O)CCc2cccc(F)c2)C[C@@H]1O	2037938493	FYFCNDHAGKZATL-JSGCOSHPSA-N	308.353	0.714	0	40	DCAB	
COCCCNC(=O)c1cc2c(=O)n3ccccc3nc2n1C	2917013	ATMLCFFPYHLGAB-UHFFFAOYSA-N	314.345	0.953	0	40	DCAB	
CNC(=O)CCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O	310836	CJEITOLSTAHTOB-UHFFFAOYSA-N	316.361	0.949	0	40	DCAB	
Cc1noc(C)c1CC(=O)N1CCN([C@H]2CCC[C@H]2O)CC1	78789300	CVMJQAXWMGMIIQ-LSDHHAIUSA-N	307.394	0.892	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=O)CN2CCc3ccccc32)CC1	12544055	ISXRXAFETRLVNF-UHFFFAOYSA-N	323.418	0.153	0	40	DCAB	
CSc1nc2cc(C)c(C)cc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4830494	NIVGWMZXARPLTJ-DGAVXFQQSA-N	324.402	0.987	0	40	DCAB	
C[C@@H](CO)NC(=O)NCc1ccc(N2C[C@H](C)O[C@H](C)C2)nc1	44953886	FDDANMLXWDTDRY-RWMBFGLXSA-N	322.409	0.875	0	40	DCAB	
CN(C)C(=O)COc1cc(C(=O)N2CCSCC2)nn1C	57312711	QYFDDLIVSYUNMB-UHFFFAOYSA-N	312.395	0.076	0	40	DCAB	
Cn1c(O)nc(=O)c2c1n1c(-c3ccc(F)cc3)nnc1n2C	10963184	NXQRUWRJNYXQJM-UHFFFAOYSA-N	314.280	0.826	0	40	DCAB	
Cc1cc(C)n2c(SCc3nc(N)nc(N)n3)nnc2n1	14122501	VFWIQUYJLIOAMK-UHFFFAOYSA-N	303.355	0.383	0	40	DCAB	
O=c1c2ccccc2nnn1CN1CCN(c2ccccn2)CC1	6589273	VNOVZSMUTHGJOO-UHFFFAOYSA-N	322.372	0.966	0	40	DCAB	
Nc1nc(SCC(=O)NCc2ccc(C(=O)O)cc2)n[nH]1	80338728	BHFCPELMQFVRTE-UHFFFAOYSA-N	307.335	0.494	0	40	DCAB	
O=C(N[C@@H]1CCN(Cc2ccccc2)C1=O)c1ccc[nH]c1=O	71841802	PWZUDOCGVZPEQG-CQSZACIVSA-N	311.341	0.906	0	40	DCAB	
Cc1cc(NC(=O)CCN2CCO[C@@H](Cn3cccn3)C2)no1	69418239	ZUNYBEOXKDATAE-CYBMUJFWSA-N	319.365	0.909	0	40	DCAB	
Cn1cc(N2CC[C@@H](N[C@@H](CO)c3ccccc3)C2=O)cn1	97081906	MUKGMNKPBMBGKP-CABCVRRESA-N	300.362	0.849	0	40	DCAB	
Cc1cc(C(=O)NCc2ccccn2)nc(N2CCOCC2)n1	71195506	OXUYCUWTLBKCAB-UHFFFAOYSA-N	313.361	0.947	0	40	DCAB	
Cc1nc(CCC(N)=O)cc([C@@H]2CCCN2S(C)(=O)=O)n1	72366374	SXZDPFPEMWBKPE-LBPRGKRZSA-N	312.395	0.299	0	40	DCAB	
CNC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)NC)[C@H]1c1ccccc1	34464267	VFXUVORYQMYBIP-ZOMKSWQUSA-N	318.373	0.218	0	40	DCAB	
CN1CCN(CCCNC(=O)C(=O)Nc2ccccc2O)CC1	44901283	NUOSIJURSDVMIN-UHFFFAOYSA-N	320.393	0.084	0	40	DCAB	
COc1ccc(-n2cnc(C(=O)NCC(=O)N(C)C)c2)cc1	226753331	DFKPZKQFNBMOHN-UHFFFAOYSA-N	302.334	0.699	0	40	DCAB	
CN(C)C(=O)CN1CC[C@H]2CN(Cc3nccs3)C[C@@H]2C1=O	96054625	ZFMVCGRQSXCKFL-RYUDHWBXSA-N	322.434	0.512	0	40	DCAB	
Cc1cc(N2CCN(C3CCOCC3)C[C@H](C(N)=O)C2)ncn1	257328743	XGXIVLPZBSTEBW-ZDUSSCGKSA-N	319.409	0.188	0	40	DCAB	
COCC(=O)N[C@@H]1CN(Cc2c[nH]c3ccccc23)C[C@H]1O	257310337	UERBICGZHQZOTK-HUUCEWRRSA-N	303.362	0.476	0	40	DCAB	
Cc1cc(CN2CC[C@@](C)(O)[C@H](n3ccc(O)nc3=O)C2)no1	257326114	WVWPBBFVKJCDAE-IUODEOHRSA-N	320.349	0.443	0	40	DCAB	
Cc1ccnc([C@H]2CCN(S(=O)(=O)c3cn(C)cn3)C2)n1	257299723	RRFYSAATICLPGS-NSHDSACASA-N	307.379	0.697	0	40	DCAB	
Cc1cc2nc(CCNC(=O)[C@@H]3CNCCO3)[nH]c2cc1C	257243548	IHMSEMSODVVPRJ-AWEZNQCLSA-N	302.378	0.827	0	40	DCAB	
O=S1(=O)C=C[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)C1	575424842	OWOQZLWIEKFPBS-SECBINFHSA-N	307.780	0.929	0	40	DCAB	
O=S1(=O)C[C@H](O)[C@@H](N(CCO)Cc2cccc(Cl)c2)C1	575420410	HOCBJCUXXVHMIV-STQMWFEESA-N	319.810	0.292	0	40	DCAB	
O=C(Cc1c(Cl)cccc1Cl)N[C@@H]1COC[C@@H](O)[C@H]1O	585284397	HZLKPPUGGOQHOH-WZRBSPASSA-N	320.172	0.773	0	40	DCAB	
CO[C@H]1CN(C(=O)c2cnc(C3CC3)nc2)C[C@H]1CC(N)=O	585277282	HJVHTLBPTYYGJC-PWSUYJOCSA-N	304.350	0.316	0	40	DCAB	
Cn1c(N2C[C@H]3CN(S(C)(=O)=O)C[C@@H]3C2)nc2ccccc21	1888863605	ZGEXVKCKCQXYPJ-RYUDHWBXSA-N	320.418	0.901	0	40	DCAB	
CC(C)N1CCO[C@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)CC[C@@H]2C1	1565546406	AIYLYJTXHCSJSI-OWYFMNJBSA-N	308.422	0.837	0	40	DCAB	
COc1ccc(C(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c(OC)c1	4504484	DQSOVEJLYXZANX-SNVBAGLBSA-N	313.375	0.963	0	40	DCAB	
CO[C@H](CCSC)CNC(=O)C(=O)NCc1ccco1	1775969125	YKBMDDPUSVCBCJ-SNVBAGLBSA-N	300.380	0.780	0	40	DCAB	
Cc1cc(CNC(=O)C2CCN(S(C)(=O)=O)CC2)no1	48985394	BAHFXRGFEVFIPT-UHFFFAOYSA-N	301.368	0.271	0	40	DCAB	
Cc1oc(C)c(S(N)(=O)=O)c1C(=O)NC[C@@H]1CCCO1	40553252	OCYMQQIVHJFIMV-VIFPVBQESA-N	302.352	0.453	0	40	DCAB	
CNC(=O)[C@@H](C)N1C(=O)N[C@](C)(c2ccc3c(c2)OCO3)C1=O	32936342	JHUCNIORUKMPSQ-ANRSDYALSA-N	319.317	0.317	0	40	DCAB	
CC(C)C(=O)NCCNC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O	102916940	JBNRWHIGAPHRHZ-RYUDHWBXSA-N	323.393	0.050	0	40	DCAB	
CN1CCN(C(=O)[C@H]2CCS(=O)(=O)C2)[C@@H](c2ccccc2)C1	22840437	NYVKDMCDBCYQAU-LSDHHAIUSA-N	322.430	0.936	0	40	DCAB	
CCCn1c(N)c(N(CCOC)C(=O)C(C)C)c(=O)[nH]c1=O	8392919	FTOYSACBLBJAGN-UHFFFAOYSA-N	312.370	0.164	0	40	DCAB	
Nc1cccc(S(=O)(=O)Nc2c(N)[nH]c(=S)[nH]c2=O)c1	8651772	QQKKAHSLDMFAOB-UHFFFAOYSA-N	313.364	0.398	0	40	DCAB	
Cc1ccc(CN(C)C(=O)C2CCN(S(N)(=O)=O)CC2)o1	32681385	HLLMNUCLPIDJJB-UHFFFAOYSA-N	315.395	0.462	0	40	DCAB	
Cc1cccc(N2CCN([C@@H]3CS(=O)(=O)C[C@H]3O)CC2)c1	37489145	JXSSBYGSLHGAOA-HUUCEWRRSA-N	310.419	0.275	0	40	DCAB	
COC(=O)N1CCC(CNS(=O)(=O)c2cccnc2)CC1	43956691	OCAYVNJKFSFACR-UHFFFAOYSA-N	313.379	0.838	0	40	DCAB	
C[C@H]1CCCCN1S(=O)(=O)NCCCN1CCCC1=O	44910704	WEPZPVCVLPQGKG-LBPRGKRZSA-N	303.428	0.708	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCC(C)(C)N(C)C)cc1C(N)=O	44936091	AUZODZUVFDKLKF-UHFFFAOYSA-N	313.423	0.712	0	40	DCAB	
O=C(CCN1CCSCC1)N1CCN(c2ncccn2)CC1	44950664	XKWNVMMUYKVMCF-UHFFFAOYSA-N	321.450	0.564	0	40	DCAB	
C[C@@H](CN1CCOCC1)NC(=O)c1ccc2c(c1)OCC(=O)N2	46885525	ZCRKRWORLXDBDW-NSHDSACASA-N	319.361	0.468	0	40	DCAB	
COc1ccccc1N1C[C@@H](C(=O)NC(C)(C)C(N)=O)CC1=O	57050573	NQYKAVYTROIOCS-JTQLQIEISA-N	319.361	0.428	0	40	DCAB	
CCOC(=O)CCCNS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1	58264331	RDYODPGLQDARCE-GHMZBOCLSA-N	308.400	0.273	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc(Cn2nnc(-c3ccco3)n2)o1	69150448	HFQJPGMXOWTLAJ-UHFFFAOYSA-N	323.334	0.825	0	40	DCAB	
COC(=O)[C@H](C)NC(=O)CS(=O)(=O)NC1CCC(C)CC1	69464737	NLLSSDAZBOCJCT-YVNMAJEFSA-N	320.411	0.162	0	40	DCAB	
O=C(CN1CCN(CCO)CC1)N[C@@H]1CCOc2ccccc21	69772019	GTXZGTDEYQRSKE-OAHLLOKOSA-N	319.405	0.236	0	40	DCAB	
C[C@H](C(=O)NC[C@H]1CCCO1)N1CCC[C@H](Cn2cncn2)C1	70011754	YTSXCCXGXYPPHR-QLFBSQMISA-N	321.425	0.674	0	40	DCAB	
CN1C(=O)CO[C@@H](C(=O)Nc2cnn(C)c2)[C@H]1c1ccccc1	72237886	DGEOBBAPAIIMBR-HUUCEWRRSA-N	314.345	0.957	0	40	DCAB	
CC(C)NC(=O)CCN1CCO[C@@H](CNc2cccnn2)C1	78893395	MLPCFAKANLZLIF-ZDUSSCGKSA-N	307.398	0.504	0	40	DCAB	
CC[C@@H]1CN(C(=O)Cn2cc(C)cn2)C[C@@H]1N1CCOCC1	84735923	PLAQNNJGVCEGRN-CABCVRRESA-N	306.410	0.761	0	40	DCAB	
CC(C)[C@@H](CNC(=O)N[C@H](C)Cn1cccn1)N1CCOCC1	89791347	POBVHRFGPVJFOH-HUUCEWRRSA-N	323.441	0.928	0	40	DCAB	
CCn1cc(S(=O)(=O)N[C@H](CO)Cc2ccccc2)cn1	95432912	XWEBVFMRJIQQIT-ZDUSSCGKSA-N	309.391	0.785	0	40	DCAB	
c1nc2n(c1CN1CCOCC1)CCN(C1CCOCC1)CC2	96196919	AIKNCQUZLZTROH-UHFFFAOYSA-N	320.437	0.752	0	40	DCAB	
CCN1C[C@]2(COCCN(C(=O)c3ccco3)C2)OCC1=O	96241205	QZNCMLQDTQBGCB-HNNXBMFYSA-N	308.334	0.370	0	40	DCAB	
O=C(NCCCn1c(-c2ncccn2)noc1=O)C1CCCC1	96452839	DNYSSGYFZHCXEK-UHFFFAOYSA-N	317.349	0.990	0	40	DCAB	
C[C@H]1CN2CCC[C@H]2CN1S(=O)(=O)N1CCO[C@H](C)C1	106917485	IXTNHTYQMNMXCV-XQQFMLRXSA-N	303.428	0.120	0	40	DCAB	
COC(=O)[C@@H]1C[C@H](O)[C@H](N2CCN(c3ccccn3)CC2)C1	107070841	NUWLGYXSMBDISC-MJBXVCDLSA-N	305.378	0.516	0	40	DCAB	
O=C(NCCN1CCS(=O)(=O)CC1)C1=CCCCCC1	129670674	TVOLINWNBDCVDZ-UHFFFAOYSA-N	300.424	0.724	0	40	DCAB	
COc1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@@](CO)(O3)[C@@H]2C1=O	169616458	BJEVEMRRSNALSU-QCQGSNGOSA-N	301.298	0.501	0	40	DCAB	
CS(=O)(=O)N1CCC2(CC1)C[C@@H](Cc1cnccn1)CO2	257219568	DHGNRYZYBWBJBH-GFCCVEGCSA-N	311.407	0.850	0	40	DCAB	
Cc1cc(C)n(CC(=O)N2CC[C@](O)(CN3CCCC3)C2)n1	257277152	NWQLBVFOGGZNKV-INIZCTEOSA-N	306.410	0.559	0	40	DCAB	
COCCN1CCN(C(=O)c2cc(C)nc3ccnn23)CC1	257283939	PAODUSMBHZSKLH-UHFFFAOYSA-N	303.366	0.442	0	40	DCAB	
COCCC(=O)N1CCN(CCc2ccccc2)C[C@H]1C(N)=O	257337923	YVAXODFTTABQSK-HNNXBMFYSA-N	319.405	0.264	0	40	DCAB	
CN1CCN(C[C@@H]2OC[C@H](NCc3ccc(F)cc3)[C@H]2O)CC1	514289441	UJNVZBBOVULGAZ-YESZJQIVSA-N	323.412	0.291	0	40	DCAB	biogenic,in-vitro
CC(=O)N[C@H]1CN(C(C)=O)C2(CCN(c3ncccn3)CC2)C1	585260818	IRZFEDGEAMMSQE-CQSZACIVSA-N	317.393	0.573	0	40	DCAB	
Cc1cn2nc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)ccc2n1	1889114207	ZUCMYBRVCNUNBQ-ZDUSSCGKSA-N	315.377	0.865	0	40	DCAB	
c1cc(C[C@@H]2COCCN(c3ncnc4[nH]cnc34)C2)ncn1	2037844067	NAEXWIVZLKHYEE-NSHDSACASA-N	311.349	0.838	0	40	DCAB	
Cn1nc(N2CCN(c3ncnc4c3CCC4)CC2)ccc1=O	2086861263	LLSYKUBIOWOEBH-UHFFFAOYSA-N	312.377	0.386	0	40	DCAB	
O=C(N[C@@H]1CCCCNC1=O)c1ccc(N2CCOCC2)cc1	58150158	OKECYNISGAWFCV-OAHLLOKOSA-N	317.389	0.922	0	40	DCAB	
CC[C@H]1CN(C(=O)Cn2nnn(-c3cccs3)c2=O)CCO1	44867741	YFDVTCKADVXMLG-JTQLQIEISA-N	323.378	0.128	0	40	DCAB	
Cc1c(C(=O)N2CCN(C)CC2)cnc2nc(C(C)C)nn12	54670910	BRKSBIURLRMSJC-UHFFFAOYSA-N	302.382	0.944	0	40	DCAB	
Nc1nnc(CCOCCOCCc2nnc(N)s2)s1	2176718	AWBMPQLOZMYOPD-UHFFFAOYSA-N	316.412	0.372	0	40	DCAB	
Cn1c(CSc2nnc3n2CCCCC3)cc(=O)n(C)c1=O	11318416	WTFIIFLHISLRLB-UHFFFAOYSA-N	321.406	0.694	0	40	DCAB	
CN1CCCN(C(=O)N[C@@H]2CCCN(c3ncccn3)C2)CC1	65440476	IBNUTMCYOMSABI-CQSZACIVSA-N	318.425	0.793	0	40	DCAB	
CN(C)C(=O)COC(=O)[C@@H](c1ccccc1)N1CCC(O)CC1	65538213	GLFJGGYCKHIQAB-MRXNPFEDSA-N	320.389	0.816	0	40	DCAB	
Cc1c(Cl)cccc1NC(=O)CN1C[C@H](O)C[C@@H]1C(N)=O	65606257	URPOOMMUFZIEAC-BXKDBHETSA-N	311.769	0.507	0	40	DCAB	
COC(=O)c1cn(CC(=O)Nc2cccc(C(C)=O)c2)nn1	68919638	PWMZTVMGWHFMIK-UHFFFAOYSA-N	302.290	0.906	0	40	DCAB	
CCc1n[nH]c([C@H]2CN(C(=O)COCC(F)(F)F)CCO2)n1	83829905	QXLGRMSQSPGFQW-MRVPVSSYSA-N	322.287	0.846	0	40	DCAB	
CCN1CCN(C(=O)[C@H](C)N[C@H](C)Cn2cc(C)cn2)CC1	69814989	QFUQHHSVHFJNSU-CABCVRRESA-N	307.442	0.722	0	40	DCAB	
CC(C)COC(=O)[C@@H](NS(=O)(=O)c1cccs1)[C@H](C)O	71921345	DGYOYLIWRAASPZ-ONGXEEELSA-N	321.420	0.975	0	40	DCAB	
NC(=O)[C@H]1c2ccccc2CCN1CC(=O)Nc1nncs1	71900564	XHMDEFGTMQDOBG-GFCCVEGCSA-N	317.374	0.561	0	40	DCAB	
CONC(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1	8939542	RRFLPBRCNZOCRT-UHFFFAOYSA-N	316.354	0.904	0	40	DCAB	
CC1=C(C(=O)N2CCN(Cc3n[nH]c(C)n3)CC2)CCCO1	95439545	NBWXLIBTCUHMJT-UHFFFAOYSA-N	305.382	0.842	0	40	DCAB	
CNC(=O)Cc1csc(NC(=O)[C@H]2[C@@H](C(=O)O)C2(C)C)n1	71285502	OKXVPTMQZOXUCH-BDAKNGLRSA-N	311.363	0.727	0	40	DCAB	
CSCC[C@@](C)(O)CNC(=O)C(=O)Nc1cc(C)on1	75157607	QLXLAZFVXNPJAW-GFCCVEGCSA-N	301.368	0.542	0	40	DCAB	
COCC(=O)NC[C@]12COC[C@H]1CN(Cc1ccncc1)C2	96108400	VMOPLOUCJHNTKQ-ZBFHGGJFSA-N	305.378	0.293	0	40	DCAB	
CCN1CCN(C[C@@H](C)CNC(=O)N2CCOC[C@H]2C)CC1	96444050	HDDHGXNHLLGRDY-LSDHHAIUSA-N	312.458	0.690	0	40	DCAB	
CS(=O)(=O)C[C@@]1(c2ccc(Cl)cc2)OC[C@H](CO)O1	96531662	ZNKQTLXRUNAXIA-NWDGAFQWSA-N	306.767	0.945	0	40	DCAB	
O=C(c1cnn2cccnc12)N1CCO[C@@H](c2cnccn2)C1	257305900	SRZZKXWFRQLDNB-CYBMUJFWSA-N	310.317	0.733	0	40	DCAB	
CNC(=O)c1cnn2c([C@H]3CCCN3C(=O)COC)ccnc12	257252139	JTRZQVGJEOOPLR-LLVKDONJSA-N	317.349	0.399	0	40	DCAB	
COC(=O)[C@]1(C)CN(C(=O)N[C@@H]2CC[S@](=O)C2)C[C@H]1C	252488105	IJMNFZZCBJMWCF-WJEFBRJRSA-N	302.396	0.348	0	40	DCAB	
CCN1CCc2oc(C(=O)NC[C@H]3CN(C)CCO3)nc2C1	585112898	WKWYKCKKPWMJBE-NSHDSACASA-N	308.382	0.113	0	40	DCAB	
Cc1noc(CCCC(=O)NCCN2C[C@H](C)O[C@@H](C)C2)n1	44939689	KYTQMWWWCPAKOL-RYUDHWBXSA-N	310.398	0.926	0	40	DCAB	
COc1cc(C(=O)N[C@H](C)C(=O)N2CCOCC2)ccc1C	58426523	BCJOJMBJOMQDEN-GFCCVEGCSA-N	306.362	0.981	0	40	DCAB	
Cc1nc2ccccn2c1CSc1nnc(C)c(=O)n1N	89547728	IEZHOMWCOUCCNG-UHFFFAOYSA-N	302.363	0.909	0	40	DCAB	
Cc1nc(CN2CCN([C@H]3CCCN(C(C)C)C3=O)CC2)no1	95963696	RLXLHQVSUGBTDW-AWEZNQCLSA-N	321.425	0.895	0	40	DCAB	
O=C(Cn1cncn1)N1CC(S(=O)(=O)C2CCCCC2)C1	96121929	ONPGTOSSKHLSJM-UHFFFAOYSA-N	312.395	0.236	0	40	DCAB	
OC[C@@H]1O[C@@H](Oc2ccc3ccccc3c2)[C@@H](O)[C@@H](O)[C@@H]1O	11582489	MWHKPYATGMFFPI-XFIYOXNOSA-N	306.314	0.019	0	40	DCAB	in-vitro
COc1cc(/C=c2/sc3n(c2=O)C(=O)C[C@@H](C)N=3)ccc1O	16608399	DHZHIBVJVOKEKI-LQGZHCLWSA-N	318.354	0.505	0	40	DCAB	
CC[C@@H](CO)NC(=O)c1ccc(C(=O)N[C@@H](CC)CO)cc1	16611345	VBIHKWKAIQFYOR-KBPBESRZSA-N	308.378	0.688	0	40	DCAB	
C[C@@H]1CCC[C@H](Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)C1	13284794	IIVPOHXPTVEOOE-ZJUUUORDSA-N	306.366	0.928	0	40	DCAB	
O=C(NCCn1ccc(-c2cnccn2)n1)c1ccc(=O)oc1	244909782	AVDWJUGJSNAZDZ-UHFFFAOYSA-N	311.301	0.723	0	40	DCAB	
Cc1cccnc1C(=O)N1CC[C@@]2(COCC(=O)N(C)C2)C1	2037985165	ZROUSSCFHDXAFE-INIZCTEOSA-N	303.362	0.711	0	40	DCAB	
O=C(c1csnn1)N1C[C@@H]2OCCN(C[C@H]3CCCO3)[C@H]2C1	1565551805	KLKNEPNXKOHFLY-WXHSDQCUSA-N	324.406	0.242	0	40	DCAB	
CN(CC(=O)NC[C@H]1Cc2ccccc2CO1)S(C)(=O)=O	225785725	IQVUOPWTTMYTTG-CYBMUJFWSA-N	312.391	0.136	0	40	DCAB	
COC(=O)c1cccc(S(=O)(=O)NCCc2cnn(C)c2)c1	40135488	CMERFRQVUVJKMM-UHFFFAOYSA-N	323.374	0.728	0	40	DCAB	
Cc1cc(CN(C)C(=O)C2CCN(S(C)(=O)=O)CC2)no1	31658175	WSOBBCDLIBKHRR-UHFFFAOYSA-N	315.395	0.613	0	40	DCAB	
COc1ccccc1C(=O)NN1C(=O)[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C1=O	101700355	DUDMCOLAOVMIEZ-CYDGBPFRSA-N	314.297	0.278	0	40	DCAB	
CC(=O)Nc1ccc(NC(=O)CSc2nnnn2C)cc1	375331	KUXIMHHADNGYAN-UHFFFAOYSA-N	306.351	0.899	0	40	DCAB	
O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)N1CCSCC1	103269964	KFPRHFZNHFUZSG-UKJIMTQDSA-N	306.387	0.369	0	40	DCAB	
CCC(C)(C)NC(=O)CN1CCN(CC(=O)NC2CC2)CC1	23253697	QMVYNVDNVGNMLA-UHFFFAOYSA-N	310.442	0.187	0	40	DCAB	
C[C@@H](C(=O)N1CCN(c2ccccc2)CC1)N1CCNC(=O)C1	12549276	XMOVRIBKPIYDMZ-AWEZNQCLSA-N	316.405	0.156	0	40	DCAB	
Cn1cc(C(=O)N[C@@H]2CCS(=O)(=O)C2)c2ccccc2c1=O	79475594	MMPWLOQOJJWCDX-SNVBAGLBSA-N	320.370	0.455	0	40	DCAB	
COc1ccccc1N1CCN(C(=O)[C@@H]2COCCO2)CC1	48073551	LVJCQHBGQKQACV-HNNXBMFYSA-N	306.362	0.759	0	40	DCAB	
CC[C@@H]1CN(C(=O)[C@H](C)OCCOC)C[C@@H]1N1CCOCC1	107354701	SOZVLGXDJCQNGJ-ZNMIVQPWSA-N	314.426	0.607	0	40	DCAB	
O=C1NCCCC[C@H]1NS(=O)(=O)N1CCc2ccccc2C1	44935853	FWGRYIRYVMERCR-CQSZACIVSA-N	323.418	0.548	0	40	DCAB	
CCN1C[C@H](C(=O)NCCc2cn3ccccc3n2)CC1=O	46195638	QZRHRAFLLPZBGQ-GFCCVEGCSA-N	300.362	0.861	0	40	DCAB	
CC(=O)OC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21	2674111	PHWOTSJWWWEKMS-YBXAARCKSA-N	302.323	0.946	0	40	DCAB	biogenic
CN(CC(=O)Nc1cccc2c1OCCC2=O)S(C)(=O)=O	96002248	STNBIECQTRZPOP-UHFFFAOYSA-N	312.347	0.482	0	40	DCAB	
C[C@H](Cc1ccco1)NC(=O)NC[C@@H]1CCS(=O)(=O)C1	48853101	IARGFUCQMZSLDM-MNOVXSKESA-N	300.380	0.945	0	40	DCAB	
CNC(=O)[C@@H](C)NC(=O)CN1C[C@H](c2ccccc2)CC1=O	4017575	GTMSYJWCQWBIOB-DGCLKSJQSA-N	303.362	0.253	0	40	DCAB	
NC(=O)COC(=O)c1c[nH]nc1-c1ccc2c(c1)OCCO2	9338097	ZSLUOKNISHJPQS-UHFFFAOYSA-N	303.274	0.490	0	40	DCAB	
Cc1nn(C)c(C)c1CNC(=O)c1cccc(-n2cnnn2)c1	72405784	UTIAZEFVWCBFHY-UHFFFAOYSA-N	311.349	0.943	0	40	DCAB	
NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)Nc1ccon1	71793317	XGHKIEFYTCYAIH-LBPRGKRZSA-N	300.318	0.525	0	40	DCAB	
CN1CCO[C@@H](CNC[C@H](O)COc2ccc(Cl)cc2)C1	71877195	MNGFHRNEZSCNHS-ZFWWWQNUSA-N	314.813	1.000	0	40	DCAB	
CCCNC(=O)COC(=O)CNC(=O)c1ccc(OC)cc1	7678461	YMAAUKZBRFBNTJ-UHFFFAOYSA-N	308.334	0.494	0	40	DCAB	
COCCNC(=S)NN1C(=O)NC2(CCC(C)CC2)C1=O	7679156	IORPRMVSTJFOIO-UHFFFAOYSA-N	314.411	0.513	0	40	DCAB	
CC[C@H](C)NC(=O)CN1CCN(c2ccnc(N(C)C)n2)CC1	71916183	VNIRKLOUEDITIZ-ZDUSSCGKSA-N	320.441	0.579	0	40	DCAB	
O=C1NC[C@H]2CN(C/C=C/c3ccc(F)cc3)CCN2C1=O	91866604	OGIVKALTSATZGT-YUKKFKLSSA-N	303.337	0.482	0	40	DCAB	
O=C(NCCCN1C(=O)CNC1=O)c1cc2c(F)cccc2[nH]1	72273272	UWBPQVOIBHKJLQ-UHFFFAOYSA-N	318.308	0.979	0	40	DCAB	
CC(C)(C)NC(=O)NC(=O)CN1C(=O)CC2(CCCC2)C1=O	9992282	CDKZIMVVRCADJN-UHFFFAOYSA-N	309.366	0.930	0	40	DCAB	
CC(=O)N1CC(c2nc(C)cc(N3CCC[C@H](CO)C3)n2)C1	72365225	OJVRWHSVKLEKEW-ZDUSSCGKSA-N	304.394	0.939	0	40	DCAB	
CC1(C)C[C@@H](S(=O)(=O)NC(=O)c2cnn3cccnc23)CO1	529111068	XZGOPXZQESQCOK-SECBINFHSA-N	324.362	0.356	0	40	DCAB	
COCCNC(=O)[C@H]1CN(c2ncccn2)Cc2ccnn2C1	96188800	SFVKOOYQNWDLIT-LBPRGKRZSA-N	316.365	0.072	0	40	DCAB	
O=C([C@@H]1CCOC1)N1Cc2nccn2C[C@H](Cn2cncn2)C1	96188655	SQEQEIHWLJDSHD-QWHCGFSZSA-N	316.365	0.170	0	40	DCAB	
Cc1nnn2c1CO[C@@H](CNC(=O)NCc1cccnc1)C2	96199161	JKRKJBZQGVKZCI-LBPRGKRZSA-N	302.338	0.380	0	40	DCAB	
O=C(CC1CCOCC1)NC[C@]1(O)CCN(c2cnccn2)C1	257273295	NGADSOHUWQAVAG-MRXNPFEDSA-N	320.393	0.351	0	40	DCAB	
COCC(=O)NCc1cnc2cc(C)nn2c1[C@H]1CCCN1	257244467	ILLMYGDZGHJRHC-GFCCVEGCSA-N	303.366	0.725	0	40	DCAB	
COCCCNC(=O)CSc1nnnn1C[C@H]1CCCO1	21643080	OJQZVZBIEYXBKS-SNVBAGLBSA-N	315.399	0.097	0	40	DCAB	
COc1ccccc1OCC(=O)N1CC(Cn2ccnn2)C1	1775995057	VAWMQRBCGBAJRN-UHFFFAOYSA-N	302.334	0.824	0	40	DCAB	
CN(C(=O)[C@@H]1CCCCO1)C1CN(c2ccc3nncn3n2)C1	1565522403	OYWQVZNMSNAIGG-LBPRGKRZSA-N	316.365	0.340	0	40	DCAB	
CCC(=O)Nc1ccc(S[C@@H](C(C)=O)C(=O)N(C)C)nn1	13805302	KZUMFZSKZLSLQF-LBPRGKRZSA-N	310.379	0.963	0	40	DCAB	
CC(=O)N[C@@H]1C(O)=C2O[C@H](c3ccccc3)OC[C@H]2O[C@@H]1O	1560404628	WXFOXDIESQZYBU-HKCMKHECSA-N	307.302	0.724	0	40	DCAB	
O=C(N[C@@H]1C=CS(=O)(=O)C1)c1cc2ccccc2oc1=O	12022259	BLIVDEMXNJECRY-SNVBAGLBSA-N	305.311	0.834	0	40	DCAB	
CCCC(=O)N1CCN(c2ccc(N3CCOCC3)nn2)CC1	4583330	BTJVVCCHKKUOQS-UHFFFAOYSA-N	319.409	0.762	0	40	DCAB	
O=C(O)c1ccc(OCCCN2CCN(CCO)CC2)cc1	19798075	AJEDUJNCXONNMG-UHFFFAOYSA-N	308.378	0.764	0	40	DCAB	
Cc1cc(N2CC[C@@]3(C2)NC(=O)NC3=O)n2nc(C)cc2n1	1888853692	QLQKJCRCJRTGOA-AWEZNQCLSA-N	300.322	0.134	0	40	DCAB	
Cc1cc(CN(C)C(=O)[C@H]2CCCN(S(C)(=O)=O)C2)no1	42402453	FXTZOKBTZOXLSP-NSHDSACASA-N	315.395	0.613	0	40	DCAB	
CC(C)C[C@@H](NC(=O)[C@H]1CCCN1S(C)(=O)=O)C(=O)O	37430994	HDXIRAORZQGOHF-NXEZZACHSA-N	306.384	0.026	0	40	DCAB	
O=C(N[C@@H]1CCc2onc(CN3CCOCC3)c2C1)C1CC1	2055732748	YOSUHUSWKHRCLK-GFCCVEGCSA-N	305.378	0.890	0	40	DCAB	
O=C1CSC(=O)N1C1CN(S(=O)(=O)c2cccnc2)C1	206955491	MHKXAPFBNPXICP-UHFFFAOYSA-N	313.360	0.150	0	40	DCAB	
CNS(=O)(=O)c1cccc(CNC(=O)c2ccc(O)nn2)c1	31750192	LMRHLCIDEQLHIQ-UHFFFAOYSA-N	322.346	0.020	0	40	DCAB	
C[C@@H]1CCCC[C@H]1NC(=O)NC(=O)CN1CCC(C(N)=O)CC1	32652123	XOQYSMOFFFWRRK-DGCLKSJQSA-N	324.425	0.588	0	40	DCAB	
CC(C)N1C[C@H](C(=O)N2CCN(c3ccccn3)CC2)CC1=O	32815914	RURLRJBWPNMTMN-CQSZACIVSA-N	316.405	0.987	0	40	DCAB	
COc1ccc(CN(C)C(=O)Cn2ccc(=O)[nH]c2=O)cc1F	32819108	TZVGIIQDVSEPTH-UHFFFAOYSA-N	321.308	0.343	0	40	DCAB	
COCCCn1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12	4314109	ULZWRAFQOGZBQI-UHFFFAOYSA-N	319.365	0.340	0	40	DCAB	
COC(=O)C1=NN(N=O)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12	5053636	XKHMORBPEMNJAJ-WPRPVWTQSA-N	320.236	0.210	0	40	DCAB	
Cc1ccc(N2C[C@H](NC(=O)NCCOCCO)CC2=O)cc1	5123407	AHJKIQJDFXJBJW-CYBMUJFWSA-N	321.377	0.408	0	40	DCAB	
CC(=O)Nc1ccc(-n2cc3c(=O)n(C)c(=O)n(C)c3c2)cc1	5485693	QXPLHVCHTWSFKS-UHFFFAOYSA-N	312.329	0.986	0	40	DCAB	
CCn1c(=O)c2sccc2n(CC(=O)N2CCCC2)c1=O	6678862	IFAONKKQJNKVHW-UHFFFAOYSA-N	307.375	0.867	0	40	DCAB	
O=C(O)c1ccccc1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	8628648	RRAOGUFKKXXRGP-NSHDSACASA-N	303.274	0.534	0	40	DCAB	
C[C@@H](On1nnc2ccc(Cl)cc21)C(=O)N1CCOCC1	8776815	WBQYBPBVYIRPQQ-SECBINFHSA-N	310.741	0.761	0	40	DCAB	
CN(C)c1cccc(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@H]32)c1	12139636	ZHZWZTVAUODNOE-VXGBXAGGSA-N	311.432	0.613	0	40	DCAB	
CON(C)C(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	12779812	KEYUNNIQYYSRJC-UHFFFAOYSA-N	306.771	0.980	0	40	DCAB	
NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)O)cc2)C1	19994545	CKMIIJHQLNKNLK-SNVBAGLBSA-N	312.347	0.271	0	40	DCAB	
O=C(NCCCN1CCOCC1)c1n[nH]c(=O)c2ccccc12	20103966	MYDPBRZVLJAZBV-UHFFFAOYSA-N	316.361	0.375	0	40	DCAB	
Cc1nn(C)c2ncc(C(=O)NC[C@H](C)N3CCOCC3)cc12	25147659	ONSIDAYVSJRAPQ-NSHDSACASA-N	317.393	0.727	0	40	DCAB	
CCNC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1	32999481	PLKKSJPBAJSCIL-UHFFFAOYSA-N	318.420	0.448	0	40	DCAB	
CN1C(=O)COc2ccc(NC(=O)C(=O)N3CCCC3)cc21	40288156	AQWASWOQCMJEOR-UHFFFAOYSA-N	303.318	0.603	0	40	DCAB	
CC(C)(C)c1cn2nc(NCCS(N)(=O)=O)sc2n1	44978800	MIPBZYQWKAVIPI-UHFFFAOYSA-N	303.413	0.789	0	40	DCAB	
C[C@@H](C(=O)NCc1ccc(Cn2cccn2)cc1)S(C)(=O)=O	45882455	TVFIHQRTMAOUOJ-LBPRGKRZSA-N	321.402	0.981	0	40	DCAB	
Cc1cc(C(=O)N[C@@H]2CCCCNC2=O)c2c(C)nn(C)c2n1	47212399	AKZMJLFHQSVIPS-GFCCVEGCSA-N	315.377	0.984	0	40	DCAB	
CNC(=O)CN1CCC(NC(=O)Nc2ccc(OC)nc2)CC1	48286092	HQLJOWKXWMBLRB-UHFFFAOYSA-N	321.381	0.422	0	40	DCAB	
NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)N1CCCCC1	51134880	LXJOUWXYGIFUSC-AWEZNQCLSA-N	323.418	0.629	0	40	DCAB	
CC[C@@H](O)CN(Cc1cc(=O)n(C)c(=O)n1C)c1ccccc1	58331886	GRMQLSARMACQCT-OAHLLOKOSA-N	317.389	0.862	0	40	DCAB	
O=C(C1CC1)N1CCC(NC[C@@H]2CNc3ccnn3C2)CC1	58344970	WHWHSAPPBRWSLK-GFCCVEGCSA-N	303.410	0.915	0	40	DCAB	
CC(=O)NCC(=O)NCC(=O)N[C@H](c1ccc(F)cc1)C(C)C	65536060	QLUSMEPTSCEDDB-INIZCTEOSA-N	323.368	0.891	0	40	DCAB	
O=C(Nc1ncn(CC(=O)N2CCCCCC2)n1)[C@@H]1CCCO1	69703525	WJLMCUYEWFJIHX-LBPRGKRZSA-N	321.381	0.798	0	40	DCAB	
CN(Cc1cnn(C)c1)C(=O)CN1CCC[C@H]1Cn1cncn1	69930124	VFJWRUCQWOJQLM-AWEZNQCLSA-N	317.397	0.135	0	40	DCAB	
Cc1noc(C)c1CC(=O)N1CCC[C@@H](N2CCNC2=O)C1	71841741	MTYIEVRXVIKGHJ-GFCCVEGCSA-N	306.366	0.850	0	40	DCAB	
CCS(=O)(=O)N1CCN(CCNC(=O)C2CCCC2)CC1	72243049	CIJXHNICOKDXPT-UHFFFAOYSA-N	317.455	0.260	0	40	DCAB	
Cc1n[nH]c([C@@H]2CN(C(=O)[C@@H]3C[C@@H]3c3cnn(C)c3)CCO2)n1	72299547	WZZLMOHHNZHHFL-UPJWGTAASA-N	316.365	0.550	0	40	DCAB	
CCS(=O)(=O)N1C[C@@H]2[C@@H](CCC[C@]2(O)c2nccn2C)C1	72343154	AHSFADNVQJLCJP-OUCADQQQSA-N	313.423	0.689	0	40	DCAB	
COCCNc1nccnc1[C@@H]1CCCN1S(C)(=O)=O	72386662	FEBWRDVZQZMFQZ-JTQLQIEISA-N	300.384	0.631	0	40	DCAB	
CNc1cc([C@@H]2CN(C(=O)Cn3cccn3)CCO2)nc(C)n1	72387819	PRAVGZRNQSXVFG-ZDUSSCGKSA-N	316.365	0.623	0	40	DCAB	
CC(C)c1n[nH]c([C@H]2CN(C(=O)Cn3cncn3)CCO2)n1	78888916	TXJQYTVXMLDLTI-SNVBAGLBSA-N	305.342	0.120	0	40	DCAB	
O=C(O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1	95348611	KZPFILANPVMANR-UHFFFAOYSA-N	324.402	0.566	0	40	DCAB	
COc1ccc(CNC(=O)[C@@H](C)S(C)(=O)=O)cc1C(=O)O	95350445	SQYDMCYXOSXCOG-MRVPVSSYSA-N	315.347	0.443	0	40	DCAB	
CCC(CO)(CO)NC(=O)[C@@H](C)OCc1cccc(OC)c1	95456329	VMNMGRAVDDAPOB-GFCCVEGCSA-N	311.378	0.850	0	40	DCAB	
Cc1noc([C@H]2COC[C@H]3CN(S(=O)(=O)C4CC4)C[C@H]32)n1	96040744	JJCUCYQDBKEWLI-JLLWLGSASA-N	313.379	0.532	0	40	DCAB	
CCCCS(=O)(=O)N1Cc2ncn(C)c2[C@@H](C(=O)O)C1	96067830	JLDZCWLHXVBRTH-VIFPVBQESA-N	301.368	0.534	0	40	DCAB	
CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccsc1)CCO2	96229547	JTLTVTFRVCAXHY-HNNXBMFYSA-N	324.402	0.838	0	40	DCAB	
CCOC(=O)C1=NN[C@H]2C(=O)N(c3ccccc3OC)C(=O)[C@H]12	100544174	LPBXLYYIGKHSND-WDEREUQCSA-N	317.301	0.076	0	40	DCAB	
Cn1cccc1C(=O)NCCn1c(=O)[nH]c2ccsc2c1=O	225806075	YIKFJELCKISWGN-UHFFFAOYSA-N	318.358	0.520	0	40	DCAB	
NC(=O)[C@@H]1CCCC[C@H]1N[C@H]1CCN(CC(F)(F)F)C1=O	249089685	CWCULIKULCJJDQ-BBBLOLIVSA-N	307.316	0.783	0	40	DCAB	
Cc1nc(CCC(=O)N(C)C)cc([C@H]2CCCN2C(=O)CN)n1	257263489	LQDBLQBRDAPDNK-CQSZACIVSA-N	319.409	0.428	0	40	DCAB	
CN(C)C(=O)COC[C@@H]1CCOC12CN(C(=O)CC1CC1)C2	306133449	MLUHUBFGTJBVGX-ZDUSSCGKSA-N	310.394	0.509	0	40	DCAB	
Cn1nccc1CNC(=O)[C@@]1(c2ccccc2)CCC(=O)NC1	561118951	ULHAULJZHFVJNV-KRWDZBQOSA-N	312.373	0.884	0	40	DCAB	
CCCc1nnc(NC(=S)N[C@@H]2C=CS(=O)(=O)C2)s1	575423621	OZNQHRNJMVFAGN-SSDOTTSWSA-N	318.449	1.088	0	40	DCAB	
O=C(Cn1cncn1)N1CCC[C@@H](Oc2ncc(Cl)cn2)C1	575607024	WRIDORADFKFDGD-LLVKDONJSA-N	322.756	0.792	0	40	DCAB	
CO[C@@H]1CCN(C(=O)CCn2nccc2C)C[C@H]1CC(N)=O	585275624	FBFWVVDOWICNRE-CHWSQXEVSA-N	308.382	0.321	0	40	DCAB	
CCN(C(=O)CCc1c(C)noc1C)[C@@H]1COC[C@@H](O)[C@H]1O	585285401	BTRQCQUSBUNADF-NFAWXSAZSA-N	312.366	0.193	0	40	DCAB	
CCOc1ccc(CN2CCN(C)C[C@@H](C(N)=O)C2)cc1CO	1848355540	UOJMZYUUWQYODD-OAHLLOKOSA-N	321.421	0.427	0	40	DCAB	
CSc1nnc2c(S(=O)(=O)N3CCOCC3)cccn12	1425153	VNDNVSWZQVWLNB-UHFFFAOYSA-N	314.392	0.472	0	40	DCAB	
Cc1cc(C)c(CN2C(=O)C(=O)N(CC(=O)O)C2=O)c(C)c1	2243905	XYEYQSRYMLFGQT-UHFFFAOYSA-N	304.302	0.987	0	40	DCAB	
COCCNC(=O)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2	4850575	RDHDMXQXWGPFLD-UHFFFAOYSA-N	317.345	0.223	0	40	DCAB	
Cc1cc(-c2ccccc2)nc(SC(C(N)=O)C(N)=O)n1	6796815	KGYRAHKRWJESEO-UHFFFAOYSA-N	302.359	0.883	0	40	DCAB	
CC(C)NC(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CO)nn1	8298001	GUAWPGJHRPITKA-YUTCNCBUSA-N	307.398	0.005	0	40	DCAB	biogenic,in-vitro
C[C@H](On1nnc2ccc(Cl)cc21)C(=O)N1CCOCC1	8776812	WBQYBPBVYIRPQQ-VIFPVBQESA-N	310.741	0.761	0	40	DCAB	
COc1ccc(NC(=O)CN(C)c2ccc3nnnn3n2)cc1	8939897	IDBWPOLDSDJZRU-UHFFFAOYSA-N	313.321	0.603	0	40	DCAB	
COC(CNC(=O)C(=O)NCc1ccc(Cl)cc1)OC	9908697	DYBWABXNRPEFGF-UHFFFAOYSA-N	300.742	0.691	0	40	DCAB	
CN(CCCNC(=O)Cn1ccc(=O)[nH]c1=O)c1ccccc1	12536944	NNBQLABTVKQJHG-UHFFFAOYSA-N	316.361	0.179	0	40	DCAB	
NC(=O)c1sc(=S)n(CCCN2CCOCC2)c1N	13729049	ZZLSYRNFKFJRBZ-UHFFFAOYSA-N	302.425	0.682	0	40	DCAB	
CCCCN1C(=O)NC(=O)/C(=C(/C)NC[C@H]2CCCO2)C1=O	20333062	DYPMZRYQWSEXKI-KPMWUXBGSA-N	309.366	0.908	0	40	DCAB	
O=C(NCCN1CCOCC1)c1nc(-c2cccnc2)no1	20489210	IRSWNMCXEUXFSA-UHFFFAOYSA-N	303.322	0.194	0	40	DCAB	
CC(C)NC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCOCC1	20503804	KDWLKWSRYJUPEM-HRCADAONSA-N	324.469	0.737	0	40	DCAB	biogenic,in-vitro
C[C@H]1[C@H](NC(=O)OCc2ccccc2)C(=O)N1S(=O)(=O)O	22051092	WSEXZMQCIOWBAE-WPRPVWTQSA-N	314.319	0.315	0	40	DCAB	in-vitro
Cc1[nH]c(=O)n(C)c(=O)c1CCC(=O)NCc1ccc(F)cc1	23142005	KDTKUCYRNUDGPK-UHFFFAOYSA-N	319.336	0.770	0	40	DCAB	
COc1ccc(OCCNC(=O)[C@@H]2CCS(=O)(=O)C2)cc1	32772434	JYVGBSWYKYLWIN-LLVKDONJSA-N	313.375	0.625	0	40	DCAB	
Cc1cnc(C(=O)NC[C@@H]([C@@H]2CCOC2)N2CCOCC2)cn1	44911427	OJHYNOCFQBHERX-HIFRSBDPSA-N	320.393	0.252	0	40	DCAB	
CC(C)N1C[C@H](C(=O)NCc2nnc3ccccn23)CC1=O	46318982	NDZRWCNCODXJNH-LLVKDONJSA-N	301.350	0.602	0	40	DCAB	
CCOc1ccccc1C(=O)N1CCC2(CC1)NC(=O)NC2=O	48340735	BBPVZMFTIQQDOG-UHFFFAOYSA-N	317.345	0.900	0	40	DCAB	
Cc1ccc(C(=O)N2CCN(CC(=O)NC3CC3)CC2)n1C	54459643	DICFSRNUGVIMLX-UHFFFAOYSA-N	304.394	0.370	0	40	DCAB	
CN(C)CCCNC(=O)N1CCCC[C@@H]1CNS(C)(=O)=O	65437567	XUUHFKQVZSYNBE-GFCCVEGCSA-N	320.459	0.051	0	40	DCAB	
CC(C)NC(=O)CNC(=O)N[C@]1(C(=O)O)CCc2ccccc21	65554172	FQZIPSNDTAGFEN-MRXNPFEDSA-N	319.361	0.737	0	40	DCAB	
Cc1ccccc1[C@@H](NC(=O)NC(C(N)=O)C(N)=O)C(C)C	69960987	LTMPVCWAKNNNNU-NSHDSACASA-N	306.366	0.331	0	40	DCAB	
Cc1nc2c(cc1C(=O)N1CCNC(=O)CC1)c(C)nn2C	71839541	FMRASGXCEOLUQZ-UHFFFAOYSA-N	301.350	0.547	0	40	DCAB	
CC(C)(C)c1oc(C(N)=O)cc1CN1CCC[C@@](O)(CO)C1	72134458	SGGILNCCWHVJRB-INIZCTEOSA-N	310.394	0.995	0	40	DCAB	
CCN(CC)C(=O)[C@H](C)N[C@H]1CCN(S(C)(=O)=O)C[C@@H]1C	72300485	IIWHERDYFFBEFY-AVGNSLFASA-N	319.471	0.503	0	40	DCAB	
CCn1ccnc1CN[C@H]1CCN(S(C)(=O)=O)C[C@@H]1C	72300543	WYTLUMXEHPGCAE-RYUDHWBXSA-N	300.428	0.663	0	40	DCAB	
Cc1n[nH]c([C@H]2CN(CC(=O)Nc3cc(C)on3)CCO2)n1	76048892	BRDBVMNAYVKSDM-SNVBAGLBSA-N	306.326	0.422	0	40	DCAB	
C[C@@H]1CN(C(=O)CCCN2C(=O)CN(C)C2=O)C[C@@H]1N(C)C	76050612	NOWACSUHDHWFMZ-NEPJUHHUSA-N	310.398	0.069	0	40	DCAB	
O=C1CC[C@@H](CNS(=O)(=O)N2CCC[C@@H]2c2ccco2)N1	78880945	HSJPSXLRBADZRG-WDEREUQCSA-N	313.379	0.530	0	40	DCAB	
COc1ccccc1COC[C@@H](O)CN1CCN(CCO)CC1	83980372	UTUGYYYYTPWGSM-INIZCTEOSA-N	324.421	0.183	0	40	DCAB	
Cn1nc(N2CCC(C(=O)NCC(F)(F)F)CC2)ccc1=O	85470929	FOKQGWCBOIWZAB-UHFFFAOYSA-N	318.299	0.675	0	40	DCAB	
NS(=O)(=O)c1ccnc(N2CCC(c3ncc[nH]3)CC2)c1	95467703	PSNRCVKCBJYYAC-UHFFFAOYSA-N	307.379	0.836	0	40	DCAB	
CCc1nnc(NC(=O)CN(C)c2ncnc3[nH]cnc23)s1	95954407	BVTLGRBVEJSEEE-UHFFFAOYSA-N	318.366	0.842	0	40	DCAB	
O=C(N1CCCC1)N1CC[C@H]2[C@H]1CCN2S(=O)(=O)C1CC1	96055830	GLRMSCGIZIYUEB-OLZOCXBDSA-N	313.423	0.843	0	40	DCAB	
COCCN1CCOCC12CCN(C(=O)c1cnccn1)CC2	96074624	QKAJYHLAKOFESB-UHFFFAOYSA-N	320.393	0.430	0	40	DCAB	
COC[C@@H]1CC2(CCN(C(N)=O)CC2)CN1c1ncccn1	96240411	GCFQRHBUASAEFG-LBPRGKRZSA-N	305.382	0.863	0	40	DCAB	
Cn1cccc1[C@@H]1COCCN1C(=O)CN1CCCCC1=O	97144020	MXEMAIGFJBBKDB-AWEZNQCLSA-N	305.378	0.938	0	40	DCAB	
O=C1NC(=O)[C@H]2[C@@H]1Sc1[nH]c(=O)sc1[C@@H]2c1ccco1	100864299	ZBSYMJOOCQVTLP-QYNIQEEDSA-N	308.340	0.908	0	40	DCAB	
O=CN1CCN(c2c(NC3CCCCCC3)c(=O)c2=O)CC1	101697543	TVOFUJUEWOEELW-UHFFFAOYSA-N	305.378	0.696	0	40	DCAB	
CS(=O)(=O)N1CCO[C@H]2CCN(C(=O)C3CCC3)C[C@@H]21	108535172	GVIHBJPQTGPVQN-RYUDHWBXSA-N	302.396	0.048	0	40	DCAB	
O=C1[C@@H]2[C@@H]3C=C[C@@](CO)(O3)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2	226628365	OAXCOCSRTWIWQB-GXCBOPRBSA-N	315.281	0.221	0	40	DCAB	
Cc1cncc(C2CCN(C(=O)[C@@H]3CCS(=O)(=O)C3)CC2)n1	257221465	DPDGIQLBSJXVSV-CYBMUJFWSA-N	323.418	0.926	0	40	DCAB	
CN1CCN(Cc2ccc3c(c2)OCCO3)C[C@H](C(N)=O)C1	257225567	FGTPJJWZNFTZQB-CYBMUJFWSA-N	305.378	0.307	0	40	DCAB	
CNC(=O)[C@]1(C)CN(C(=O)C2CCN(C(C)C)CC2)CCO1	257229129	FWTPYNUUZQVQIM-INIZCTEOSA-N	311.426	0.470	0	40	DCAB	
CN(C[C@@]1(O)CCCN(c2cnccn2)C1)C(=O)c1c[nH]cn1	257278591	OCVWNRJVKUIHLX-HNNXBMFYSA-N	316.365	0.303	0	40	DCAB	
CN(C)S(=O)(=O)N1CCC(c2ccnc3ccnn23)CC1	257307285	SYAOGZLOUUDPHX-UHFFFAOYSA-N	309.395	0.715	0	40	DCAB	
Cc1ccnn1CCC(=O)N[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O	257314606	UXRKRNAASSPWPH-IIAWOOMASA-N	306.410	0.686	0	40	DCAB	
CNC(=O)[C@H]1CN(C)CCN(S(=O)(=O)C2CCCCC2)C1	257329445	XKAKQYSTENQWQQ-LBPRGKRZSA-N	317.455	0.259	0	40	DCAB	
O=C(CCn1cnnn1)N1CCN(c2ccc(F)cc2)CC1	524733902	BBMILAZOJNAFJS-UHFFFAOYSA-N	304.329	0.551	0	40	DCAB	
CN1[C@H](C(=O)NCC2CC2)C[C@H]2CN(C(=O)c3cc[nH]n3)C[C@H]21	1565545622	JIDBKFXGJVRKDH-FPMFFAJLSA-N	317.393	0.081	0	40	DCAB	
CN(C)C[C@H]1CC[C@]2(COCCN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C2)O1	1565547419	PJQBUNXBDFSEIO-KDEOKCCVSA-N	324.421	0.217	0	40	DCAB	
CCN1C(=O)CC[C@H]1c1nc(CNS(=O)(=O)C2CC2)no1	1775963771	BUBGSODVGPMRRC-VIFPVBQESA-N	314.367	0.335	0	40	DCAB	biogenic,in-vitro
COC(=O)[C@@H](NC=O)[C@@](O)(c1ccc(OC)cc1)C(F)(F)F	160722	YMSFIWDVMABWCQ-PWSUYJOCSA-N	321.251	0.733	0	40	DCAB	
O=C(O)c1cccc(NC(=S)N[C@@H]2CCS(=O)(=O)C2)c1	4124032	BJGHXGCBWSTMNK-SNVBAGLBSA-N	314.388	0.858	0	40	DCAB	
CCN(CCO)c1nc(N2CCOCC2)c2cnn(C)c2n1	4375086	BJJTVIIMZACDJQ-UHFFFAOYSA-N	306.370	0.019	0	40	DCAB	
Nc1c(C(=O)NC[C@@H]2CCCO2)nnn1-c1ccccc1F	4984499	HMPCWAJYTLVHHB-VIFPVBQESA-N	305.313	0.897	0	40	DCAB	
O=C(CN1C(=O)COc2ccccc21)NCCCn1ccnc1	8229692	KABJTDCZWHHHJY-UHFFFAOYSA-N	314.345	0.815	0	40	DCAB	
CCNC(=O)[C@H](C)NC(=O)C1=NN(c2ccccc2)C(=O)CC1	8267659	CISRVUMVMFNTLF-NSHDSACASA-N	316.361	0.810	0	40	DCAB	
COC(=O)c1cnc(NC(=O)c2nc3nccc(C)n3n2)s1	12769970	CIGMCRJVMFTCHJ-UHFFFAOYSA-N	318.318	0.928	0	40	DCAB	
CCNS(=O)(=O)c1ccc(C(=O)N[C@H](C)COC)cc1	14234360	DYLRHPNIIUOGRX-SNVBAGLBSA-N	300.380	0.750	0	40	DCAB	
Cc1ccc(C(=O)NCC(=O)N[C@]2(C)CCS(=O)(=O)C2)cc1	22550336	ASTYVJZGXPDEGH-OAHLLOKOSA-N	324.402	0.418	0	40	DCAB	
CC(=O)NCCNC(=O)[C@H]1CC(=O)N(c2ccc(C)cc2)C1	22755754	XDYYUGUSSBYZOW-ZDUSSCGKSA-N	303.362	0.600	0	40	DCAB	
CS(=O)(=O)NCCNC(=O)c1nc(Cl)ccc1Cl	30787890	YNUIUNSDFWLPMW-UHFFFAOYSA-N	312.178	0.667	0	40	DCAB	
C[C@@H]1CCCCN1C(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1	32778291	OQBJSSBYYMSEHF-SNVBAGLBSA-N	316.361	0.647	0	40	DCAB	
C[C@H](Cc1ccco1)NS(=O)(=O)c1cnn(CC(=O)O)c1	37030772	FVESXNLADBWCPJ-SECBINFHSA-N	313.335	0.470	0	40	DCAB	
Cc1cc(NC(=O)NC[C@@H]([C@H]2CCOC2)N2CCOCC2)no1	40490222	AYAYZHWFEUAKPJ-STQMWFEESA-N	324.381	0.842	0	40	DCAB	
CC(=O)N1CCC[C@@H]1C(=O)N[C@H]1CCCc2[nH]c(=O)ccc21	46331517	QYWCNHIEYNHVBU-UONOGXRCSA-N	303.362	0.879	0	40	DCAB	
CCc1cccc(OCC(=O)NC2CCN(CC(N)=O)CC2)c1	46811322	APDCNJIBGKDETO-UHFFFAOYSA-N	319.405	0.694	0	40	DCAB	
CN(Cc1ccc2c(c1)OCO2)C(=O)CCNS(C)(=O)=O	47615368	KDENQGQEDLGNFI-UHFFFAOYSA-N	314.363	0.313	0	40	DCAB	
COC(=O)CNC(=O)Cc1ccc(NC(=O)NC2CC2)cc1	48158657	LLMUYOFYKWUEIN-UHFFFAOYSA-N	305.334	0.802	0	40	DCAB	
O=C(O)CCCNC(=O)Cn1nc(-c2cccs2)ccc1=O	49545718	PIWUEJZCVREQQB-UHFFFAOYSA-N	321.358	0.953	0	40	DCAB	
O=c1[nH]c2ccc(S(=O)(=O)N3CCC[C@H](CO)C3)cc2[nH]1	62516846	MDWNGEJABMVURF-VIFPVBQESA-N	311.363	0.249	0	40	DCAB	
COCCN1CCCN(C(=O)N[C@@H](C)Cn2cccn2)CC1	65440696	NLLXVXNWRBRYIL-AWEZNQCLSA-N	309.414	0.635	0	40	DCAB	
Cc1noc([C@@H](C)N2CCN(CCCS(C)(=O)=O)CC2)n1	69534229	WOWJELRPQRBZPY-LLVKDONJSA-N	316.427	0.491	0	40	DCAB	
COCCc1noc(CN2CCCC[C@@H]2Cn2cncn2)n1	71876464	KRNLAHLLADRISS-GFCCVEGCSA-N	306.370	0.905	0	40	DCAB	
CNC(=O)C1(C(=O)N2CCCN(c3ccc(C)nn3)CC2)CC1	71879501	BVWCILXSGABIGK-UHFFFAOYSA-N	317.393	0.350	0	40	DCAB	
COc1ncccc1C(=O)N1CCN([C@@H]2CCC[C@H]2O)CC1	72269400	VFHDRHREPOGCFA-ZIAGYGMSSA-N	305.378	0.761	0	40	DCAB	
CN(CC(=O)NC(C)(C)C)c1cc(N2CCC[C@@H]2CO)ncn1	72276013	NCKGNHZVOTWDQV-GFCCVEGCSA-N	321.425	0.789	0	40	DCAB	
CNc1cncc([C@@H]2CCCN2S(=O)(=O)c2cn[nH]c2)n1	72386282	AFTXZZDNEIAJNP-NSHDSACASA-N	308.367	0.767	0	40	DCAB	
Cc1cn2nnc(C(=O)NCc3c(C)noc3C)c2c(O)n1	75163986	LUCCQHSPNUKGKT-UHFFFAOYSA-N	302.294	0.673	0	40	DCAB	
Cc1noc(COCC(=O)N2CCC[C@H]2c2noc(C)n2)n1	76043282	KEIKQDQVLMIWGF-JTQLQIEISA-N	307.310	0.950	0	40	DCAB	
CC(C)(C)OC(=O)N1CC[C@@]2(C1)[C@H](C(=O)O)CCS2(=O)=O	91302940	JLGMRHTZBBORJA-TVQRCGJNSA-N	319.379	0.885	0	40	DCAB	
Cc1ccc(C(=O)N2CC[C@H]3[C@H]2CCN3S(C)(=O)=O)cn1	96184497	NDHQTQYNMKQJGH-OLZOCXBDSA-N	309.391	0.638	0	40	DCAB	
CCN1CCN(CC(=O)N2[C@@H]3CC[C@@H]2c2snnc2C3)CC1	100214226	MXOJKGNCGCXTHV-DGCLKSJQSA-N	321.450	0.764	0	40	DCAB	
O=C(O)c1ccc(N2CCCNCCNCCCNCC2)cc1	100644646	YFNUSXMLAJLPEP-UHFFFAOYSA-N	320.437	0.754	0	40	DCAB	
CNC(=O)c1cnc2n1CCN(C(=O)Cc1ccc(F)cc1)C2	105219146	DDMZCUDIMNNSOZ-UHFFFAOYSA-N	316.336	0.967	0	40	DCAB	
O=C(NS(=O)(=O)Cc1ccc(Cl)nc1)c1cocn1	105764985	NWPDQTZAXUCSLW-UHFFFAOYSA-N	301.711	0.983	0	40	DCAB	
Cc1cnc(N2C[C@H]3O[C@H](C[C@H]3C(=O)NCCN(C)C)C2)nc1	107845359	SLMVIGVDETURLK-MGPQQGTHSA-N	319.409	0.057	0	40	DCAB	
CC(=O)CCCOC(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1CC[C@H]2O1	108091660	BCTJHBILDBZHEH-FPQZTECRSA-N	309.318	0.061	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@@]1(CO)C(=O)O	218477128	NTHUQFATVDELME-NQBHXWOUSA-N	302.323	0.790	0	40	DCAB	
CC(=O)NCC(=O)N1C[C@H](c2ccccc2)[C@@H](c2ncon2)C1	238815934	BLXAOZGTGXKTSD-KGLIPLIRSA-N	314.345	0.915	0	40	DCAB	
CN(C)Cc1ccnc([C@@H]2CCCN2S(=O)(=O)N(C)C)n1	257202952	ANZASHJFABGFMF-LBPRGKRZSA-N	313.427	0.482	0	40	DCAB	
COc1ccc(CC(=O)N2CC[C@H](O)[C@@H](NC(C)=O)CC2)cc1	257299063	ROOYYBYNLVICJF-HOTGVXAUSA-N	320.389	0.726	0	40	DCAB	
NC(=O)C1(NC(=O)c2cccc([C@@H]3CCOC3)c2)CCOCC1	372839459	RPPVMAYGLMQUPF-CQSZACIVSA-N	318.373	0.955	0	40	DCAB	
CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)NC)cc1	409196563	WDASFKXRYIGHSO-SNVBAGLBSA-N	300.380	0.888	0	40	DCAB	
O=C(c1cc[nH]n1)N1CC2(C[C@H](Oc3cnccn3)CCO2)C1	575402582	CFEIBTHBZKYLRY-LLVKDONJSA-N	315.333	0.652	0	40	DCAB	
COCc1cn([C@H]2CCN(C(=O)c3cc(C)n(C)n3)C2)nn1	585149638	FLOSJHJVHRUIOL-LBPRGKRZSA-N	304.354	0.554	0	40	DCAB	
CNC(=O)CC[C@]1(O)CCCN(CC(=O)N2CCCCC2)C1	585276700	HIKGAJIMBNSCRZ-MRXNPFEDSA-N	311.426	0.352	0	40	DCAB	
CCn1ccnc1CN1CCO[C@](COC)(CC(=O)N(C)C)C1	585278103	ZQZMUHKHULVQNH-MRXNPFEDSA-N	324.425	0.599	0	40	DCAB	
O=C(CCOc1ccccc1F)NC[C@@H]1COC[C@@H](O)[C@H]1O	585284152	FIJKIEQFRWEKIP-HCKVZZMMSA-N	313.325	0.079	0	40	DCAB	
O=C(NC[C@@H]1COC[C@@H](O)[C@H]1O)c1ccc(F)c(Cl)c1	643585007	FHEQQWKHVLDGIL-FXAINCCUSA-N	303.717	0.577	0	40	DCAB	
COc1ccccc1CCC(=O)NC[C@@H]1COC[C@@H](O)[C@H]1O	643585238	XJCMSWMGUDNEOD-IOASZLSFSA-N	309.362	0.112	0	40	DCAB	
COCCN1CC[C@@]2(CCCN(C(=O)C3CC(O)C3)CC2)C1=O	1565544225	GJXJKCOEOKSICI-KVULBXGLSA-N	324.421	0.635	0	40	DCAB	
Cc1cccc(NC(=O)CN2CCO[C@@H](C(=O)NC3CC3)C2)c1	2086868827	PTXARVUHKXKHPT-OAHLLOKOSA-N	317.389	0.913	0	40	DCAB	
CN(C)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1	499388	BERJRFKFVWBKKW-UHFFFAOYSA-N	313.361	0.732	0	40	DCAB	
CN1CCN(c2ccc(S(=O)(=O)N3CCCC3)cn2)CC1	3427447	DRRYIAHMFPLTAK-UHFFFAOYSA-N	310.423	0.618	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc(C(=O)O[C@@H]2CCOC2=O)cc1	3486131	OIFCMKUWSUUZAQ-LLVKDONJSA-N	313.331	0.409	0	40	DCAB	
Nc1c(C(=O)N2CCCC2)nnn1-c1ccc2c(c1)OCCO2	4985062	MTUBBJQHKQFACL-UHFFFAOYSA-N	315.333	0.857	0	40	DCAB	
COc1ccc(C(=O)NC(=S)NC[C@H](O)CN(C)C)cc1	5509060	RGHYKILTPDOWCO-NSHDSACASA-N	311.407	0.222	0	40	DCAB	
c1cc2c(cc1C(N1CCNCC1)N1CCNCC1)OCO2	19319018	ASZPIRKUABZLDL-UHFFFAOYSA-N	304.394	0.224	0	40	DCAB	in-vitro
Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)NCC1CC1	22972104	RGAJICPGQMOVNN-UHFFFAOYSA-N	320.393	0.374	0	40	DCAB	
Cn1ncc2c(N3CCN(C(=O)c4cccnc4)CC3)ncnc21	23462121	DUERWFVSFFAWRE-UHFFFAOYSA-N	323.360	0.721	0	40	DCAB	
CN(Cc1ccnn1C)C(=O)c1cnc2sccn2c1=O	28233071	JYWNMTXXJWWUJJ-UHFFFAOYSA-N	303.347	0.762	0	40	DCAB	
CC[C@@H]1CN(C(=O)Cn2c(=O)n(C)c3ccccc32)CCO1	30851507	AYBSLKGYXBUHMQ-GFCCVEGCSA-N	303.362	0.977	0	40	DCAB	
Cc1cc(N2CCN(CC(=O)N3CCOCC3)CC2)nc(C)n1	40490471	PXVULBAHPZROBX-UHFFFAOYSA-N	319.409	0.074	0	40	DCAB	
C[C@@H](Oc1ccc(S(C)(=O)=O)cc1)C(=O)N1CCNC1=O	40500950	GSKWDVMQEVHIBP-SECBINFHSA-N	312.347	0.409	0	40	DCAB	
Cc1nn(C)c2cn([C@H](C)C(=O)NCC(=O)N3CCCC3)nc12	40715065	SSKVQQVCUPJPJB-LLVKDONJSA-N	318.381	0.378	0	40	DCAB	
O=C(CN1CCS(=O)(=O)CC1)N[C@@H]1CCOc2ccccc21	42106244	BEWKPEYGDNJOHE-CYBMUJFWSA-N	324.402	0.357	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)N(C[C@@H]1CCOC1)C1CC1	42871938	IYZRXVKEUJIHSP-QWRGUYRKSA-N	302.396	0.384	0	40	DCAB	
COc1ccccc1[C@H](O)CNC(=O)NCCn1ccnc1	43311125	OSXDPWJMUNQSGO-CYBMUJFWSA-N	304.350	0.925	0	40	DCAB	
CC(C)C(=O)NCCNC(=O)Nc1cc(C(N)=O)ccc1F	47874495	XJDIKUQJPMCMTO-UHFFFAOYSA-N	310.329	0.818	0	40	DCAB	
CC[C@@H]1CN(C(=O)Cc2ccc(-n3cnnn3)cc2)CCO1	48137805	XRRFFDSCXMTUJX-CQSZACIVSA-N	301.350	0.842	0	40	DCAB	
C[C@H](Cn1cccn1)NC(=O)NCc1ccc(C(N)=O)cc1	49223943	FTJIPZIVKHJSTD-LLVKDONJSA-N	301.350	0.870	0	40	DCAB	
CCc1ccc(S(=O)(=O)N[C@H](CC(=O)O)C(=O)O)cc1	57905436	QAWCWCIGEFRZFR-SNVBAGLBSA-N	301.320	0.455	0	40	DCAB	
C[C@H](N)[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(N)=O)cc1	63194026	OBXRXRYZEQJKMO-GWCFXTLKSA-N	311.407	0.676	0	40	DCAB	
O=C(c1cnccn1)N1C[C@@H]2OCC(=O)N(c3ccccc3)[C@@H]2C1	67897411	PYQAHUFXCKIGDF-CABCVRRESA-N	324.340	0.733	0	40	DCAB	biogenic,in-vitro
CCc1nnc2n1CCN(C(=O)[C@@H](C)OC[C@@H]1CCCO1)C2	69485225	JNAAELHIZMEKNO-NEPJUHHUSA-N	308.382	0.767	0	40	DCAB	
CCC[C@H](NC(N)=O)C(=O)N(C)CC(=O)Nc1cc(C)ccn1	69701978	AAMLNZODLURPHH-NSHDSACASA-N	321.381	0.624	0	40	DCAB	
CCOCCN1CCN(CC(=O)Nc2nncs2)C[C@@H]1C	69706674	KMFHJWQVHLJXBE-NSHDSACASA-N	313.427	0.519	0	40	DCAB	
O=C(N[C@@H]1CCN(Cc2ccccc2)C1=O)c1ccc(=O)[nH]c1	71839232	MFDFADFIFVOZHD-CQSZACIVSA-N	311.341	0.906	0	40	DCAB	
Cc1cnn(C[C@H]2CCCN2C(=O)[C@@H]2CCCN(C(N)=O)C2)c1	71866862	BWUPKFSIMPKOBS-ZIAGYGMSSA-N	319.409	0.973	0	40	DCAB	
CCN1CCN(S(=O)(=O)c2cncc(Cl)c2O)CC1	72210797	VOGGQSLRZXZTLY-UHFFFAOYSA-N	305.787	0.767	0	40	DCAB	
CC(=O)N[C@@](C)(C(=O)N[C@H]1CCc2nc(C)cn2C1)C1CC1	72254877	ZNEWOCDCWBLWAK-XJKSGUPXSA-N	304.394	0.927	0	40	DCAB	
CCOC(=O)NCCNC(=O)C1CCN(c2cnccn2)CC1	75137211	BUOPSOLCUPTLAJ-UHFFFAOYSA-N	321.381	0.555	0	40	DCAB	
O=C(CN1CCN(C[C@@H](O)C2CC2)CC1)NCc1ccccc1	85436834	JCELQGMZLRDHGR-QGZVFWFLSA-N	317.433	0.691	0	40	DCAB	
C[C@H](c1nnnn1-c1ccccc1)N1C[C@H]2OCCN(C)[C@@H]2C1	95428191	GKKXFAURACPONY-BPLDGKMQSA-N	314.393	0.738	0	40	DCAB	
COCCOCCCNS(=O)(=O)c1cn2c(n1)CCCC2	95468357	VUOYLJXACHEUGE-UHFFFAOYSA-N	317.411	0.551	0	40	DCAB	
O=C(C[C@H]1Oc2ccccc2NC1=O)NCCc1c[nH]cn1	96232435	FPKJOKYFJWQIDG-CYBMUJFWSA-N	300.318	0.858	0	40	DCAB	
Cc1cc(C(=O)N2CC[C@@H]3[C@H]2CC(=O)N3c2cncnc2)[nH]n1	96245952	ZQQYPEUUWVMKEJ-CHWSQXEVSA-N	312.333	0.528	0	40	DCAB	
C[C@@H](Cc1ccccc1F)C(=O)NCCCS(N)(=O)=O	96414318	JDACQYAEHYBMRY-JTQLQIEISA-N	302.371	0.799	0	40	DCAB	
CC(=O)N1CCN([C@H]2CN(Cc3cc(C)on3)C[C@@H]2C)CC1	107058222	JTOQIOOWTUCVEZ-LRDDRELGSA-N	306.410	0.967	0	40	DCAB	
NC(=O)[C@@H]1CC[C@H](CNC(=O)NCc2nc(C3CC3)cs2)O1	152588324	ADIDRAAIUDCXLB-KOLCDFICSA-N	324.406	0.853	0	40	DCAB	
COC[C@]1(CN)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc2c(c1)OCO2	218133737	FZKSKURBGOAIMN-IHRRRGAJSA-N	313.375	0.517	0	40	DCAB	
CO[C@@H]1CCCC[C@@H](NS(=O)(=O)c2cn(C)cn2)[C@H]1O	257230491	GCNVBRFALBLGKI-CKYFFXLPSA-N	303.384	0.017	0	40	DCAB	
Cn1ccnc1CNC(=O)[C@@H]1CN(c2ccccc2)CCO1	257233708	GQIWJMSLOJQBIM-AWEZNQCLSA-N	300.362	0.942	0	40	DCAB	
O=C(c1n[nH]c2ccccc12)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257267555	MHULZLZJXKQFCQ-ZIAGYGMSSA-N	316.361	0.080	0	40	DCAB	
CC(=O)N1CCC[C@@H]1c1nc(C)ncc1CNS(C)(=O)=O	257275299	NOTSRMFQEWJPOY-GFCCVEGCSA-N	312.395	0.518	0	40	DCAB	
COCCN1CCN(C(=O)Cc2c(C)nc3ccccn23)CC1	257339393	ZBMOXBGQLHBODC-UHFFFAOYSA-N	316.405	0.976	0	40	DCAB	
CC(=O)Nc1cc2c(cc1N1CCOCC1)n(C)c(=O)n2C	408536735	XQXRLLGBGIVAKB-UHFFFAOYSA-N	304.350	0.672	0	40	DCAB	
CC(=O)Nc1cc(C(=O)N2CCO[C@H](C(=O)O)C2)ccc1C	532597508	MMVUQWQSYQKLBE-ZDUSSCGKSA-N	306.318	0.879	0	40	DCAB	
CCNS(=O)(=O)[C@@H]1CCN(c2nccnc2OCC)C1	543756701	CTGMEASMCYTNAE-SNVBAGLBSA-N	300.384	0.393	0	40	DCAB	
O=C(O)c1ccc(S(=O)(=O)NCCCn2cccn2)cn1	567803059	KUXBGFITZUDBLI-UHFFFAOYSA-N	310.335	0.345	0	40	DCAB	
COCC(=O)N1CC2(CC[C@@H](CN3CCCCC3=O)CO2)C1	575403705	MTSGOVNTCKENOH-ZDUSSCGKSA-N	310.394	0.653	0	40	DCAB	
Cc1nnc(NC[C@@H]2CCCC[C@H]2NS(C)(=O)=O)s1	578460532	QKEIYQIMTPRBSF-VHSXEESVSA-N	304.441	1.366	0	40	DCAB	
CCn1cc(C(=O)N(C)[C@@H]2COC[C@@H](OC)[C@H]2OC)c(C)n1	585286663	OAGJXYRYVVBTRU-MCIONIFRSA-N	311.382	0.712	0	40	DCAB	
CNC(=O)C[C@H]1CN(C(=O)/C=C/c2c(C)nn(C)c2C)C[C@@H]1O	585290415	RAGMKPRHUURKJL-GSKXSAQWSA-N	320.393	0.006	0	40	DCAB	
CCCN(C(=O)c1cccc(C)c1OC)[C@@H]1COC[C@@H](O)[C@H]1O	643585355	BQVVRBIJPZESFZ-KFWWJZLASA-N	323.389	0.976	0	40	DCAB	
O=C1CN(C2CN(c3ncnc4ccc(F)cc34)C2)CCN1	1165114412	HXJROXBJHGUFGK-UHFFFAOYSA-N	301.325	0.389	0	40	DCAB	
CN1C[C@@]2(CCN(C(=O)Cc3ccncc3)C2)COCC1=O	2037984589	GKXZUZPHAVRUCG-MRXNPFEDSA-N	303.362	0.331	0	40	DCAB	
COc1cccc(N2C[C@H](NC(=O)N3CCOCC3)CC2=O)c1	4373266	SGZYDRNWMNJISX-GFCCVEGCSA-N	319.361	0.842	0	40	DCAB	
CN(C(=O)CSc1ccccn1)[C@@H]1CCS(=O)(=O)C1	5622380	PUQJOLAJFCQOBZ-SNVBAGLBSA-N	300.405	0.819	0	40	DCAB	
COCCNC(=O)/C(C#N)=C/c1cc(OC)c(O)c([N+](=O)[O-])c1	16409698	FKPCNFWIIAHZTA-BJMVGYQFSA-N	321.289	0.979	0	40	DCAB	
COCCCN[C@H](CC(=O)Nc1ccc(C(=O)O)cc1)C(=O)O	16778896	WFASVUVWTNJAQJ-GFCCVEGCSA-N	324.333	0.793	0	40	DCAB	
CN1CCN([C@H]2CC(=O)N(c3ccc(C(=O)O)cc3)C2=O)CC1	19313587	QDQGTFOFWWKDEQ-ZDUSSCGKSA-N	317.345	0.264	0	40	DCAB	
O=C(O)CN1CC[C@@]2(CCC1=O)CNC(=O)c1ccccc1O2	19374724	TVFFRWZORMRUHC-INIZCTEOSA-N	318.329	0.645	0	40	DCAB	
CC(C)OCCN1CCN(CC(=O)Nc2ccn(C)n2)CC1	19450456	ANMTZHCGNALOOE-UHFFFAOYSA-N	309.414	0.401	0	40	DCAB	
C[C@@H](NC(=O)CN1CCOCC1)c1ccc2c(c1)OCCO2	20940000	ZYWHALVOOCKZKW-GFCCVEGCSA-N	306.362	0.967	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NCc1ccc(F)cc1	23141924	SOSQZEQVEDZRKW-UHFFFAOYSA-N	305.309	0.760	0	40	DCAB	
CCOc1ccc(OCCNC(=O)CN2CCOCC2)cc1	23695919	UYHGUYHBFJHESK-UHFFFAOYSA-N	308.378	0.913	0	40	DCAB	
O=C1CN(c2nc(N3CCCC3)nc(N3CCCC3)n2)CCN1	24053308	SNSBLHWYRZAPCG-UHFFFAOYSA-N	317.397	0.008	0	40	DCAB	
CC(=O)Nc1ccc(CNC(=O)CN2CSCC2=O)cc1	24977703	XJQAEPOOBQIOEX-UHFFFAOYSA-N	307.375	0.794	0	40	DCAB	
O=C(CN1CCN(C[C@H](O)c2ccccc2F)CC1)NC1CC1	28914652	DTCVIZOSZSFGHH-INIZCTEOSA-N	321.396	0.755	0	40	DCAB	
Cc1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cn1	37009262	AJWXSDHMNYBGKL-UHFFFAOYSA-N	305.359	0.967	0	40	DCAB	
Cn1c(=O)n(CCC(=O)NC[C@@H]2CCOC2)c2ccccc21	41370032	XPXQKNPFAMYJAY-LBPRGKRZSA-N	303.362	0.883	0	40	DCAB	
O=C(NCc1ccc2c(c1)OCO2)N[C@@H]1CCCCNC1=O	42841823	MYMYOPVDOXWGPI-LLVKDONJSA-N	305.334	0.883	0	40	DCAB	
C[C@@H](NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1)c1ccccn1	44369869	MYDYYDOQFXKUKG-NEPJUHHUSA-N	311.407	0.930	0	40	DCAB	
CC(C)Oc1ccccc1CN1CCN(S(N)(=O)=O)CC1	55900981	JAKUQRGSOHVHDB-UHFFFAOYSA-N	313.423	0.795	0	40	DCAB	
CCOC(=O)CCC(=O)N1CCN(CCn2cccn2)CC1	62021963	LOMNOIBHFNOWLX-UHFFFAOYSA-N	308.382	0.371	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CC[C@@H](C(=O)O)C2)cc1F	62132470	HXOQXLXHRQUCAY-MRVPVSSYSA-N	303.311	0.930	0	40	DCAB	
CC(C)Cc1cc(C(=O)NCCN2CCCS2(=O)=O)[nH]n1	65423604	ROVOPWVSNZRBJO-UHFFFAOYSA-N	314.411	0.374	0	40	DCAB	
CNC(=O)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1	65447470	OXDCAPMOBLGKFE-UHFFFAOYSA-N	308.363	0.093	0	40	DCAB	
CCOc1ccc(C[C@H](CNS(=O)(=O)CC)C(N)=O)cc1	69371677	HXGBCFGPNQVRQJ-GFCCVEGCSA-N	314.407	0.669	0	40	DCAB	
O=C(Cn1[nH]c(=O)ccc1=O)N1CCC[C@H]1c1ccsc1	69393554	YDWGYIAEBRFOAK-NSHDSACASA-N	305.359	0.962	0	40	DCAB	
CC(C)[C@H](NC(=O)c1ccco1)C(=O)OCCN1CCOCC1	69921287	XOQJIGVHYQASSM-AWEZNQCLSA-N	324.377	0.909	0	40	DCAB	
NC(=O)c1cnc(N2C[C@H](N3CCCC3)[C@H](O)C2)c(Cl)c1	71922362	MNMNEPSEBHAWAO-NWDGAFQWSA-N	310.785	0.479	0	40	DCAB	
CCCS(=O)(=O)[C@H](C)C(=O)N[C@@H]1CCc2nc(C)cn2C1	72279108	IWGXCURBXBIFGP-VXGBXAGGSA-N	313.423	0.836	0	40	DCAB	
CCc1nc(C)ncc1C(=O)NCC(=O)NCC(F)(F)F	83817560	ADXYHZWFCNHNCN-UHFFFAOYSA-N	304.272	0.756	0	40	DCAB	
CC1(C)C(=O)NCCN1C(=O)CN1CCc2sccc2C1	84668197	NSSMNHCBHUNPRO-UHFFFAOYSA-N	307.419	0.843	0	40	DCAB	
CCN1CCOC[C@@]2(CCCN(S(=O)(=O)C3CC3)C2)C1	96049618	MRKCIGHXJGRULO-AWEZNQCLSA-N	302.440	0.913	0	40	DCAB	
C[C@H](C(=O)N[C@H]1CCN(c2cnn(C)c2)C1=O)n1cccn1	98010377	NBYHPNZIIRFCFB-PWSUYJOCSA-N	302.338	0.099	0	40	DCAB	
COC(=O)c1cccc(NC(C)=C2C(=O)NC(=O)NC2=O)c1	101037953	HCPRJUPKVQDPBG-UHFFFAOYSA-N	303.274	0.525	0	40	DCAB	
Cn1nc2c(cc1=O)C[C@@H](C(=O)NCCCn1cccn1)CC2	238892162	QSFRFBCXLVNZEU-LBPRGKRZSA-N	315.377	0.288	0	40	DCAB	
CN(C)CC(=O)N1CCO[C@@H]2[C@H](COc3ncccn3)CC[C@H]21	247946963	BDCHLFJQJYSWPD-GZBFAFLISA-N	320.393	0.423	0	40	DCAB	
CC(=O)N1CCO[C@](C)(C(=O)N2CCC(N3CCCC3)CC2)C1	257256962	KNNWLBVNGQCQNR-KRWDZBQOSA-N	323.437	0.711	0	40	DCAB	
CN1CCN([C@H]2CCN(C(=O)c3cccn3C)CC[C@@H]2O)CC1	257271585	MYYAQZZHKUSLIE-HOCLYGCPSA-N	320.437	0.238	0	40	DCAB	
Cn1cccc1C(=O)N1C[C@@H](O)[C@H](N2CCC(F)(F)CC2)C1	257276695	NUUBDOFDELXBHJ-CHWSQXEVSA-N	313.348	0.942	0	40	DCAB	
CCOC[C@H]1CCS(=O)(=O)C12CN(C(=O)[C@H]1CCOC1)C2	306128010	GNQNZKYNDJSMRQ-NWDGAFQWSA-N	317.407	0.075	0	40	DCAB	
CCCNS(=O)(=O)c1ccc(OCC(N)=O)c(Cl)c1	408534666	UBTOZILYUHROQL-UHFFFAOYSA-N	306.771	0.892	0	40	DCAB	
O=C(O)[C@]12CCC[C@H]1CN(S(=O)(=O)CC1CCOCC1)C2	547920528	WVVRAHXSJIZXKN-JSGCOSHPSA-N	317.407	0.930	0	40	DCAB	
O=C(NC1CC1)[C@@H]1CN(C(=O)Cc2ccccn2)[C@H]2CCO[C@@H]21	585109473	RWCRLEASYJIACZ-IJEWVQPXSA-N	315.373	0.519	0	40	DCAB	
NCC1CCN(C(=O)NC[C@@]23CNC[C@]2(C(F)(F)F)C3)CC1	1551548448	DLCCOZUQGYJMFJ-CHWSQXEVSA-N	320.359	0.909	0	40	DCAB	
CN(C)CC(=O)N1CC[C@@]2(C1)CN(c1ccccc1)C(=O)CO2	2037840236	JWEWSUMFPONEMK-QGZVFWFLSA-N	317.389	0.583	0	40	DCAB	
O=S(=O)(C1CC1)N1CCCN(c2ncncc2F)CC1	2086854627	MHEPZMUMDZPHCI-UHFFFAOYSA-N	300.359	0.620	0	40	DCAB	
CN1C(=O)C(=O)N(CN2CCN(c3ccccc3)CC2)C1=O	23381525	SIUQVVIDOFWGLG-UHFFFAOYSA-N	302.334	0.187	0	40	DCAB	
CC(C)(C)NC1=NN/C(=c2\ccc3c(c2)OC(=O)N=3)CS1	104980945	XKZROUXIPIFCKD-CSKARUKUSA-N	304.375	0.922	0	40	DCAB	
Cn1nc(C(=O)NCCc2ccc3c(c2)OCO3)ccc1=O	24380938	SCIYCGINURSLIX-UHFFFAOYSA-N	301.302	0.482	0	40	DCAB	
Cc1cnc(CN2CCN(c3ccc4nncn4n3)[C@@H](C)C2)cn1	106660067	OOHZEEXAVXNLAB-ZDUSSCGKSA-N	324.392	0.933	0	40	DCAB	
N=C1NC(=O)[C@H](CCC(N)=O)N1C(=O)OCc1ccccc1	6575074	FEAHAQRLGWPFHJ-JTQLQIEISA-N	304.306	0.324	0	40	DCAB	
C[C@@H]1CN(C[C@@H](O)Cn2cccn2)CCN1c1nccs1	107579080	RYNPKSKGADQNJQ-CHWSQXEVSA-N	307.423	0.911	0	40	DCAB	
C[C@@H]1COCCN1CCNc1cc(N2CCC[C@@H]2CO)ncn1	72276280	SGMXDLWMCRAGGB-ZIAGYGMSSA-N	321.425	0.570	0	40	DCAB	
CC(C)[C@@H](CNC(=O)[C@@H]1CCCCN1S(C)(=O)=O)N(C)C	44870149	GVTVUWKGVHZKNS-QWHCGFSZSA-N	319.471	0.503	0	40	DCAB	
O=S(=O)(N1CCOCC1)N1CCC[C@H](C(F)(F)F)C1	44896148	YZAVXPRMMZUIHE-VIFPVBQESA-N	302.318	0.838	0	40	DCAB	
O=C(CN1C(=O)COc2ccccc21)NCCn1ccnc1	48234900	PFRMFEMCDIQSRY-UHFFFAOYSA-N	300.318	0.425	0	40	DCAB	
CC(=O)NCCCNS(=O)(=O)c1ccc2c(c1)OCCO2	12936950	KHYUJSORPPDZFW-UHFFFAOYSA-N	314.363	0.262	0	40	DCAB	
Cc1csc(=O)n1CCC(=O)N1CCC(CC(N)=O)CC1	49393177	RSBMPXMKEFMSLW-UHFFFAOYSA-N	311.407	0.722	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1cc2ccccc2oc1=O	4333220	GXHPTPOTMDEDID-SNVBAGLBSA-N	307.327	0.710	0	40	DCAB	
O=C(NC[C@H]([C@@H]1CCOC1)N1CCOCC1)Nc1cn[nH]c1	65433698	NHKNIDGUKJZDOB-DGCLKSJQSA-N	309.370	0.269	0	40	DCAB	
O=C(C[C@@H]1NCCNC1=O)Nc1ccc(Br)cc1	5429009	SCQRKLZRHNFUQY-JTQLQIEISA-N	312.167	0.866	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H](C(=O)N2CCCC[C@H]2C(=O)O)C1	90622096	ZDYBCXAVYYOIHX-MNOVXSKESA-N	318.395	0.124	0	40	DCAB	
CCNC(=O)N1CCN(C(=O)[C@H](C)n2nc(C)cc2C)CC1	71890155	QJVOEKSQXBWVMS-ZDUSSCGKSA-N	307.398	0.935	0	40	DCAB	
C[C@@H](C(N)=O)N(C)CCCOc1ccc(S(C)(=O)=O)cc1	71830912	KWPYLNSRFAORCO-NSHDSACASA-N	314.407	0.665	0	40	DCAB	
Cc1cc2c(cc1S(=O)(=O)N1CCCC1)n(C)c(=O)n2C	9607692	CQGUHIKPAMMAQC-UHFFFAOYSA-N	309.391	0.970	0	40	DCAB	
CCn1c(CN2CCN(CC(N)=O)CC2)nc2c(F)cccc21	69595729	DIUQASFAKNLNPC-UHFFFAOYSA-N	319.384	0.798	0	40	DCAB	
Cc1nc(C)n(C[C@@H]2CCCN2CC(=O)Nc2nncs2)n1	69587630	YAXJSHMCPUJJNM-NSHDSACASA-N	321.410	0.850	0	40	DCAB	
Cc1cc(C)c(CN2CCN3C(=O)C(=O)NC[C@@H]3C2)cc1C	91865738	UNCVBGWVJNAJNA-OAHLLOKOSA-N	301.390	0.754	0	40	DCAB	
CN1C(=O)CN(NC(=O)Nc2cccnc2N2CCCC2)C1=O	95467243	LCDVHWLBFGTADK-UHFFFAOYSA-N	318.337	0.612	0	40	DCAB	
COC[C@@H](NC(=O)c1ccc(-n2cccn2)c(F)c1)C(N)=O	89375163	ZIAXGYUCVWHVDM-LLVKDONJSA-N	306.297	0.242	0	40	DCAB	
C[C@]1(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)O)CCS(=O)(=O)C1	217990507	YEHHJPKSHIPXOT-TUYISWAISA-N	313.375	0.203	0	40	DCAB	
Cc1cc(C(=O)N2CCC[C@]3(C(=O)O)CN(C)C[C@@H]3C2)no1	96100484	KCZZQHPUSLZAHX-ABAIWWIYSA-N	307.350	0.852	0	40	DCAB	
O=C(C[C@@H]1CN(C2CCOCC2)Cc2ccnn21)N1CCCO1	247880041	VJHBAZCHYGAFET-OAHLLOKOSA-N	320.393	0.973	0	40	DCAB	
Cc1ccccc1OCC(=O)N1CC(N2C(=O)CNC2=O)C1	253471215	BNGADCNPXYAXFI-UHFFFAOYSA-N	303.318	0.136	0	40	DCAB	
Cc1cc(C(=O)NC2(C(N)=O)CCOCC2)nn1[C@@H](C)C1CC1	584908418	SLXWJDSMMNZMFV-NSHDSACASA-N	320.393	0.927	0	40	DCAB	
COCCNC(=O)[C@H]1CN(Cc2ccco2)Cc2ncn(C)c21	585110879	SKNPDCMHSTTYBU-ZDUSSCGKSA-N	318.377	0.875	0	40	DCAB	
CC(=O)N(C)CC(=O)NCc1ccc(N2CCOCC2)nc1	32296074	OBBYGVZKCFGWGG-UHFFFAOYSA-N	306.366	0.013	0	40	DCAB	
COc1cc(N2CCN(S(=O)(=O)C3CC3)CC2=O)ccn1	1776008093	YJAWXIKZEVTNHG-UHFFFAOYSA-N	311.363	0.231	0	40	DCAB	
CCc1nnsc1C(=O)N1CCC(N2CCNC2=O)CC1	54318163	BESPRJLZNHULPS-UHFFFAOYSA-N	309.395	0.730	0	40	DCAB	
O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)N1CCOCC1	5155050	LGSSKMMBYNLBGX-UHFFFAOYSA-N	323.296	0.740	0	40	DCAB	
CN1C[C@@]2(COCC1=O)CN(C(=O)c1cccc(F)c1)CCO2	2037984914	ROIDUBJJNGKOIU-INIZCTEOSA-N	322.336	0.526	0	40	DCAB	
CCN=c1ccnc(N2CCN([C@@H]3CCCC[C@H]3O)CC2)[nH]1	2087122758	QPQKXTZONJQCCI-ZIAGYGMSSA-N	305.426	0.756	0	40	DCAB	
O=C(c1ncn2c1CC[C@H](C(=O)N1CCOCC1)C2)N1CCC1	2055713760	IANCTNDEXQXKSQ-LBPRGKRZSA-N	318.377	0.150	0	40	DCAB	
CN(C)c1nc(N)nc(CN(C)S(=O)(=O)c2ccccc2)n1	39247	SKEONQCTYITNQF-UHFFFAOYSA-N	322.394	0.341	0	40	DCAB	
COc1ccc(C)cc1CCNC(=O)CC[C@@H]1NC(=O)NC1=O	30912817	BIXNSCRFJJVCOB-LBPRGKRZSA-N	319.361	0.651	0	40	DCAB	
COc1cc(C)c(C)cc1S(=O)(=O)N(CCO)CCO	41096523	XCGKSJHWCPCBHV-UHFFFAOYSA-N	303.380	0.287	0	40	DCAB	
Cc1cc(N[C@H](C)C(=O)NC(N)=O)ccc1NS(C)(=O)=O	32771613	IPGFHWQFJJYJTL-MRVPVSSYSA-N	314.367	0.362	0	40	DCAB	
Cc1cc(=O)n(-c2ccc(S(N)(=O)=O)cc2)c(C)c1C(=O)O	1580217	AOGXMNJPYGILHO-UHFFFAOYSA-N	322.342	0.800	0	40	DCAB	
CNC(=O)NC(=O)COC(=O)Cc1coc2cc(OC)ccc12	3365799	DYLWOOXPUMYUGW-UHFFFAOYSA-N	320.301	0.983	0	40	DCAB	
O=C(O)C1=CS[C@@H]2/C(=C\c3cn4c(n3)COCC4)C(=O)N12	3819347	DMEYZPJEFHGESJ-CPWLGJMPSA-N	305.315	0.638	0	40	DCAB	in-vitro
Cc1cccc(OC[C@@H](O)CN(C)[C@@H]2CCS(=O)(=O)C2)c1	8326797	ACTKNOLLKBLYSD-KGLIPLIRSA-N	313.419	0.854	0	40	DCAB	
Cn1ncc2c(=O)n(CC(=O)NC3CCCCCC3)cnc21	11430116	KNJJLZDROHGGJJ-UHFFFAOYSA-N	303.366	0.969	0	40	DCAB	
Cc1ccccc1C(=O)N[C@H](C(=O)/N=c1\[nH]cn[nH]1)C(C)C	12974052	FHBBGHQUTDQHFB-LBPRGKRZSA-N	301.350	0.928	0	40	DCAB	
C[C@@H]1CCC[C@@H](Oc2nc3c(c(=O)n(C)c(=O)n3C)n2C)C1	13284796	IIVPOHXPTVEOOE-NXEZZACHSA-N	306.366	0.928	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(NC(=O)C2CC2)cc1	17635816	FJGNZINJINKVNS-CYBMUJFWSA-N	322.386	0.952	0	40	DCAB	
CCOC(=O)CC12CN3CN(C1)CC(CC(=O)OCC)(C3)C2=O	19319655	RGWOPIBCSWIZMM-UHFFFAOYSA-N	324.377	0.037	0	40	DCAB	
CSCC[C@H](NS(=O)(=O)c1c(C)noc1C)C(=O)O	21817144	HLZPCBHBYMREEN-QMMMGPOBSA-N	308.381	0.776	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)NOCc2ccccc2)n(C)c1	25039044	FWJYRQQVXZKDPZ-UHFFFAOYSA-N	323.374	0.795	0	40	DCAB	
O=C(Cn1nc(-c2ccccc2)oc1=O)NC[C@H]1CCOC1	41373606	DQWZCGPPNWDHJU-LLVKDONJSA-N	303.318	0.656	0	40	DCAB	
CCN1C[C@H](C(=O)NCc2nncn2-c2ccccc2)CC1=O	42496482	GYNRDNGSAHDEFO-GFCCVEGCSA-N	313.361	0.752	0	40	DCAB	
O=C1COc2cc(C(=O)NCCNc3cnccn3)ccc2N1	44911171	QRYBXFGHRIOSQS-UHFFFAOYSA-N	313.317	0.649	0	40	DCAB	
Cn1ccc(C(=O)NCc2cccnc2-n2cccn2)cc1=O	44918783	YGBOBJYVRAARQI-UHFFFAOYSA-N	309.329	0.896	0	40	DCAB	
O=C(NC[C@@H]([C@H]1CCOC1)N1CCOCC1)Nc1ccncc1	44967835	FXJYSNDRWBJSAY-ZFWWWQNUSA-N	320.393	0.940	0	40	DCAB	
COc1ccccc1CNC(=O)CN1CCS(=O)(=O)CC1	45858556	UZPFDOWLJSWZQC-UHFFFAOYSA-N	312.391	0.042	0	40	DCAB	
CN(CC(=O)Nc1ccn(Cc2ccccc2)n1)S(C)(=O)=O	46796785	FKDLLNJDIYGBFG-UHFFFAOYSA-N	322.390	0.761	0	40	DCAB	
CC(C)NC(=O)N1CCC(C(=O)NCCNC(=O)C2CC2)CC1	47047177	IYHAPQSGIBBUKF-UHFFFAOYSA-N	324.425	0.459	0	40	DCAB	
CCn1cnnc1CNC(=O)NC[C@H](C(C)C)N1CCOCC1	48261770	UWGVRZPIYCXWER-CYBMUJFWSA-N	324.429	0.454	0	40	DCAB	
CC(C)CN1C[C@H](C(=O)NCCNC(=O)c2ccoc2)CC1=O	55395449	NXQDHAXORBSTJG-CYBMUJFWSA-N	321.377	0.630	0	40	DCAB	
CCNC(=O)NC(=O)CN1CCCC[C@H]1C(=O)N1CCCC1	58264978	PMCQXQGCLAXVJM-LBPRGKRZSA-N	310.398	0.309	0	40	DCAB	
CSCCNC(=O)C[C@H]1C(=O)NCCN1Cc1cccnc1	64040815	JPKIPFAQKUNVNF-ZDUSSCGKSA-N	322.434	0.251	0	40	DCAB	
CCN(C)C(=O)[C@H]1CSCN1C(=O)CCc1cnn(C)c1	69593438	IUDYKTYNSOUFCD-GFCCVEGCSA-N	310.423	0.733	0	40	DCAB	
COc1ccc(OC[C@H](O)CN[C@@H]2CCc3ncnn3C2)cc1	69741016	KNHYNKPXDLPYTA-CHWSQXEVSA-N	318.377	0.631	0	40	DCAB	
N[C@@H](CSCCCCCCSC[C@H](N)C(=O)O)C(=O)O	71621715	LKJMQGLNYBMDEF-UWVGGRQHSA-N	324.468	0.837	0	40	DCAB	
CN(C)CCCNS(=O)(=O)c1cnn(-c2ccccn2)c1	72238981	ATXSIANDXLUUFT-UHFFFAOYSA-N	309.395	0.497	0	40	DCAB	
O=C1NC(=O)[C@@]2(CCN(C(=O)C[C@@H]3CCc4ccccc43)C2)N1	72290744	LMYILKIKAJYZHT-SJCJKPOMSA-N	313.357	0.917	0	40	DCAB	
C[C@]1(C2CCN(C(=O)NC[C@H]3CCCO3)CC2)NC(=O)NC1=O	75106746	CCVFDOWPMBYDBD-IAQYHMDHSA-N	324.381	0.185	0	40	DCAB	
O=C1NC[C@@H](C(=O)NCc2cc(F)cc(Br)c2)N1	89764390	UTFZJLMUOGXWHO-VIFPVBQESA-N	316.130	0.886	0	40	DCAB	
COC(=O)c1ccccc1CC(=O)N1CCC[C@H](C(N)=O)C1	95456762	QTHVPMNRRLDALC-LBPRGKRZSA-N	304.346	0.740	0	40	DCAB	
CCNC(=O)CS(=O)(=O)c1nnc(C)n1Cc1ccccc1	95953946	CESXKRGTBFJKGD-UHFFFAOYSA-N	322.390	0.545	0	40	DCAB	
CNC(=O)NC(=O)CN[C@H](CN1CCCC1)c1ccccc1	95986387	MGACQBNOYCHATH-CQSZACIVSA-N	304.394	0.869	0	40	DCAB	
COC[C@@H]1c2nnn(CC3CC3)c2CCN1S(C)(=O)=O	96045382	DSSUEIJRSMNQKQ-LLVKDONJSA-N	300.384	0.193	0	40	DCAB	
Cn1cc(CN2C[C@@H]3OCCN(C[C@@H]4CCCO4)[C@@H]3C2)cn1	96081716	YLKBCDMCRNWSKB-XHSDSOJGSA-N	306.410	0.484	0	40	DCAB	
CN(C)C(=O)CO[C@@H]1C[C@H]2CN(Cc3cccn3C)CCN2C1	96183258	DZRAOEDKDJEWIL-JKSUJKDBSA-N	320.437	0.388	0	40	DCAB	
CC(=O)N1CCOC[C@]2(CN(Cc3ccccn3)CCO2)C1	96229524	MUTQPSHMFOCGSR-INIZCTEOSA-N	305.378	0.531	0	40	DCAB	
CNC(=O)CCc1cc(S(=O)(=O)N(C)C)ccc1OC	224068374	HHISQBYFINURSH-UHFFFAOYSA-N	300.380	0.624	0	40	DCAB	
COCCNC(=O)Cc1cn2c(n1)[C@H](C)N(CC1CC1)CC2	253592799	ZDRFOJMSPUYDIU-LBPRGKRZSA-N	306.410	0.975	0	40	DCAB	
CN1CCCN(C(=O)c2cccc(-c3cnc(N)nc3)n2)CC1	257252651	JVOVZIRSFHNPFQ-UHFFFAOYSA-N	312.377	0.899	0	40	DCAB	
O=C(N[C@@H]1CCN(c2ccc3nncn3n2)C1)O[C@@H]1CCOC1	390832474	ZPMGRYURZZAXQP-GHMZBOCLSA-N	318.337	0.218	0	40	DCAB	
O=C(NC[C@@H](c1ccco1)n1cccn1)C(=O)Nc1ccon1	575613344	GARWXMWERBMQSI-JTQLQIEISA-N	315.289	0.808	0	40	DCAB	
Cc1ccc(=O)n(CC2CN(c3ncnc4c3cnn4C)C2)n1	585603068	HAUMGXWDCRNWEP-UHFFFAOYSA-N	311.349	0.365	0	40	DCAB	
CN(C)CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1ccnn1C	1565542041	FOMMJWPEXKOAEM-CHWSQXEVSA-N	319.409	0.187	0	40	DCAB	
CS(=O)(=O)N1C[C@@H]2CCN(C(=O)c3cccs3)[C@H]2C1	1565542132	TXRJJJIYUAPISQ-UWVGGRQHSA-N	300.405	0.854	0	40	DCAB	
CNC(=O)[C@]1(n2cccn2)CCCN(C(=O)c2cc(C)on2)C1	2055772392	FFKMCZSZMKWNLY-HNNXBMFYSA-N	317.349	0.557	0	40	DCAB	
Cn1ncc(Br)c1C(=O)N[C@H]1CCSC1=O	204764	HWQCZVWUOSMNFE-LURJTMIESA-N	304.169	0.945	0	40	DCAB	
CN(C(=O)COC(=O)c1c[nH]c(=O)[nH]c1=O)C1CCCCC1	2638201	RYXNMKODMNOKIU-UHFFFAOYSA-N	309.322	0.011	0	40	DCAB	
O=C(Cn1cnc2ccccc2c1=O)OCC(=O)N1CCCC1	6548859	ZIGDRTHGQUMTIB-UHFFFAOYSA-N	315.329	0.562	0	40	DCAB	
COC(=O)c1ccccc1NC(=O)CN1C(=O)CN(C)C1=O	6617750	DZEZGVWCATZIFT-UHFFFAOYSA-N	305.290	0.306	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(N)=O)C2)cc1C	6826023	HNSSEIUUHCVWDR-LLVKDONJSA-N	312.391	0.890	0	40	DCAB	
NC(=O)C1CCN(CC(=O)NC(=O)NCc2ccccc2)CC1	8388758	KSERKBZKTWYYLD-UHFFFAOYSA-N	318.377	0.210	0	40	DCAB	
CCNC(=O)c1cccc(NC(=O)CN2CSCC2=O)c1	9867309	RDMIVPBTWOCYSG-UHFFFAOYSA-N	307.375	0.908	0	40	DCAB	
CC(=O)N1CCN(CCC(=O)Nc2sccc2C(N)=O)CC1	14166252	DSLBXGUSAATOST-UHFFFAOYSA-N	324.406	0.340	0	40	DCAB	
Cn1cc(C(=O)O)c(C(=O)Nc2ccc(O)c(C(=O)O)c2)n1	20616612	FHGMESRZIQJMRF-UHFFFAOYSA-N	305.246	0.774	0	40	DCAB	
CCn1cc(CNC(=O)Cc2ccc(-n3cnnn3)cc2)cn1	28236006	OTTKZOUKYLADAL-UHFFFAOYSA-N	311.349	0.738	0	40	DCAB	
Cn1ncc2c(N3CCN(C(=O)C4CCC4)CC3)ncnc21	29080736	OOSBBYYKSRAOMG-UHFFFAOYSA-N	300.366	0.812	0	40	DCAB	
CCCCNC(=O)Cc1noc(CN2CCN(CC)CC2)n1	30921153	BPLKGSXVENXFKF-UHFFFAOYSA-N	309.414	0.666	0	40	DCAB	
CNS(=O)(=O)c1ccc(CNC(=O)c2ccc[nH]c2=O)cc1	40498985	VYVLFHUNZYEOHD-UHFFFAOYSA-N	321.358	0.213	0	40	DCAB	
CC(=O)N[C@@H](CC(=O)N1CC[C@H](C(N)=O)C1)c1cccs1	41130216	UGXBXMNELFDFTI-QWRGUYRKSA-N	309.391	0.649	0	40	DCAB	
CS(=O)(=O)N1CCc2cc(C(=O)NC[C@H]3CCOC3)ccc21	41373330	SUVCMOBKBADUPP-LLVKDONJSA-N	324.402	0.775	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)N(C)Cc2cnn(C)c2)C[C@@H](C)O1	44895820	RZSJGWZZGXPFAR-PHIMTYICSA-N	302.400	0.206	0	40	DCAB	
O=C(CN1CCC[C@@H](O)C1)NCCc1ccc2c(c1)OCCO2	48301555	YZUFPCNPGIEWLJ-CQSZACIVSA-N	320.389	0.573	0	40	DCAB	
COCCNC(=O)N1CC(c2nc(-c3ncccn3)no2)C1	49483246	JHXGLJDFDJBZFN-UHFFFAOYSA-N	304.310	0.282	0	40	DCAB	
COCCOc1ccc(S(=O)(=O)N2CC[C@@H](N)C2)cc1	50241774	BPCUHHBDVBFGDR-LLVKDONJSA-N	300.380	0.434	0	40	DCAB	
C[C@@H](CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)O	54333480	HCPRWNNZOOQUED-VIFPVBQESA-N	314.363	0.387	0	40	DCAB	
CNC(=O)CN(C)S(=O)(=O)c1cc(C)c(OC)cc1C	55214342	FNLZAEBZRVMHRJ-UHFFFAOYSA-N	300.380	0.679	0	40	DCAB	
O=C(NCc1cnn(-c2ccccc2)c1)[C@@H]1CCS(=O)(=O)C1	58018958	WIAJYVCWNNYQOM-CYBMUJFWSA-N	319.386	0.923	0	40	DCAB	
CN(C)CCN(CC(=O)OC(C)(C)C)C(=O)c1cnccn1	65495815	WIPKOTJCKSIARM-UHFFFAOYSA-N	308.382	0.822	0	40	DCAB	
CCNC(=O)COc1ccc(CNC[C@@H]2CN(C)CCO2)cc1	65624356	VNULVCNQJWVMBE-MRXNPFEDSA-N	321.421	0.622	0	40	DCAB	
NC(=O)[C@H]1CCN(C(=O)NCc2ccccc2-n2cccn2)C1	71837328	RNNBCFKPSOAFDL-ZDUSSCGKSA-N	313.361	0.889	0	40	DCAB	
CS(=O)(=O)CCN1CCCN(C(=O)c2ccncc2)CC1	71850373	AOPKIGHJKWXKCX-UHFFFAOYSA-N	311.407	0.274	0	40	DCAB	
C/C=C/C=C/C(=O)N1CCN([C@H](C)C(=O)N2CCOCC2)CC1	71896374	RICRYDUYPCCOKB-BASFFPBWSA-N	321.421	0.510	0	40	DCAB	
CCc1nc([C@@H]2CCCN2C(=O)[C@H]2CCS(=O)(=O)C2)no1	72299275	ZDSKYNWEOITXLA-UWVGGRQHSA-N	313.379	0.730	0	40	DCAB	
Cc1n[nH]c([C@@H]2CN(C(=O)c3ccnc(C4CC4)n3)CCO2)n1	76044715	IJOBXVRGXWGCPV-LBPRGKRZSA-N	314.349	0.994	0	40	DCAB	
Cc1cc(NC(=O)CSCC(=O)O[C@H]2CCOC2)no1	78612333	XGLQQFHTYCIGFG-VIFPVBQESA-N	300.336	0.987	0	40	DCAB	
Cc1cc([C@H]2CCCN(Cc3cc(=O)n(C)c(=O)n3C)C2)n[nH]1	78901156	OHHRTOOWEGGPPQ-LBPRGKRZSA-N	317.393	0.495	0	40	DCAB	
Cc1nc2n(n1)CCC[C@@H]2NS(=O)(=O)CCOC(C)C	81073856	PSFSCUSQTZWXGQ-NSHDSACASA-N	302.400	0.766	0	40	DCAB	
O=C(CO)N1CCN(C(=O)Nc2cccc3cccnc23)CC1	89808038	MXKKJXCYXPPUQI-UHFFFAOYSA-N	314.345	0.903	0	40	DCAB	
Cc1noc(C[C@@H]2C[C@H]3CN(S(=O)(=O)C4CC4)C[C@H]3O2)n1	96209719	NKLJMTQPBFLJJD-JBLDHEPKSA-N	313.379	0.502	0	40	DCAB	
CN(C)C(=O)CN1CCC2(CC1)C[C@@H](Nc1ncccn1)CO2	96221661	VZANFQQPPWGLAP-CYBMUJFWSA-N	319.409	0.600	0	40	DCAB	
Cc1cc(C(=O)N2CC[C@H]3[C@@H]2CC(=O)N3c2cncnc2)[nH]n1	96245951	ZQQYPEUUWVMKEJ-STQMWFEESA-N	312.333	0.528	0	40	DCAB	
COc1ccc([C@@]2(CS(C)(=O)=O)OC[C@@H](CO)O2)cc1	96531758	JUYRJTSEARQSJY-OLZOCXBDSA-N	302.348	0.300	0	40	DCAB	
Cn1cc(N2CCN(Cc3nnsc3Cl)CC2=O)cn1	98018841	MEOHYWLJZIVXGV-UHFFFAOYSA-N	312.786	0.774	0	40	DCAB	
COc1cncc(O[C@@H]2CCN(C(=O)N3CCN(C)CC3)C2)n1	225396242	VOUNEVAZKSRYIH-GFCCVEGCSA-N	321.381	0.306	0	40	DCAB	
COC(=O)[C@H](C(C)=O)[C@@H](c1ccncc1)[C@H](C(C)=O)C(=O)OC	248265423	DIAUSANRALALDL-BTTYYORXSA-N	321.329	0.922	0	40	DCAB	
COc1cc(=O)n(C)cc1C(=O)N[C@@H]1CC[C@@H]2OCCO[C@H]2C1	253397690	FYIRRHNZUPQERG-OSMZGAPFSA-N	322.361	0.460	0	40	DCAB	
CN1CCC(N2CC[C@@H](c3[nH]ncc3S(C)(=O)=O)C2)CC1	257218391	DCZATHCTPRUDLF-LLVKDONJSA-N	312.439	0.697	0	40	DCAB	
CN1CCN(C(=O)CCc2ccc(F)cc2)[C@H](C(=O)N(C)C)C1	257249323	JHRMCSYETROWPY-HNNXBMFYSA-N	321.396	0.989	0	40	DCAB	
CNC(=O)C1=NO[C@]2(CCCN(c3nc(C)cc(C)n3)C2)C1	585101312	XIPRRZHVCNMJCW-OAHLLOKOSA-N	303.366	0.955	0	40	DCAB	
CN(C(=O)c1cccc2cccnc12)[C@@H]1CC[C@@H](C(N)=O)[C@@H]1O	585280703	NNWJKIVFBOYJIR-NFAWXSAZSA-N	313.357	0.932	0	40	DCAB	
CNC(=O)C[C@H]1CN(C(=O)/C=C/c2cnn(C)c2)C[C@@H]1OC	585290699	UGQIUXRHJSSZPH-WWKJKZQJSA-N	306.366	0.043	0	40	DCAB	
CC(C)N1CCO[C@H]2CN(C(=O)c3ncn(C)n3)CC[C@@H]2C1	1565546289	XUMRAJLUUSEAND-OLZOCXBDSA-N	307.398	0.386	0	40	DCAB	
O=C(c1ncn2c1CC[C@@H](C(=O)N1CCCC1)C2)N1CC(F)C1	2055713793	LUMYQSBNEMGBGS-LLVKDONJSA-N	320.368	0.862	0	40	DCAB	
CNC(=O)NC(=O)[C@H](C)Nc1ccc(NS(C)(=O)=O)cc1	23628588	JJQVWPKNKQIDNK-QMMMGPOBSA-N	314.367	0.314	0	40	DCAB	
CC(C)(C)[C@H](NC(=O)c1cccc(-n2cccn2)n1)C(N)=O	79069943	YYJXZHDRIJRGNW-GFCCVEGCSA-N	301.350	0.897	0	40	DCAB	
CCNC(=O)NC(=O)[C@H](C)Sc1nnnn1CC(C)C	24838220	LIQLWRLVOXPJGZ-QMMMGPOBSA-N	300.388	0.655	0	40	DCAB	
CC1(C)[C@]2(C)CC[C@]1(C(=O)NCCCN1CCOCC1)OC2=O	100260437	KOAGUSIWENDLRO-IAGOWNOFSA-N	324.421	0.947	0	40	DCAB	
Cc1ccc(NC(=O)NC(=O)CN2CCNC(=O)C2)c(C)c1	57405655	BEJKUFINGPBIDE-UHFFFAOYSA-N	304.350	0.383	0	40	DCAB	
O=S(=O)(C[C@@H]1CCCCO1)N[C@@H]1CCCn2ncnc21	97013319	XJZJTFFLMDJVRW-WDEREUQCSA-N	300.384	0.602	0	40	DCAB	
CCNC(=O)CNC(=O)C(C)(C)c1ccc2c(c1)OCCO2	58783728	IANDOXCBQPRWKI-UHFFFAOYSA-N	306.362	0.988	0	40	DCAB	
O=C1CN(CC(=O)N2CCC[C@@H](c3nccs3)C2)C(=O)N1	72285102	VXVFWWFGQWUKQW-SECBINFHSA-N	308.363	0.401	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)N2C[C@@H](C)OC[C@H]2C)n(C)c1	45449073	IFOVNAKLQOYTNM-NXEZZACHSA-N	315.395	0.183	0	40	DCAB	
O=C(CCCn1ccnc1)N1CCN(Cc2ccon2)CC1	72297684	UUDNPAJCYWHNRJ-UHFFFAOYSA-N	303.366	0.996	0	40	DCAB	
Cn1cc(S(=O)(=O)NCc2ccc(N3CCCC3)nc2)cn1	46034294	XHXRVUISIWXGTH-UHFFFAOYSA-N	321.406	0.894	0	40	DCAB	
Cc1ccnc2nc(C(=O)Nc3sccc3C(N)=O)nn12	2652040	UMWDYTZQUGAYNS-UHFFFAOYSA-N	302.319	0.845	0	40	DCAB	
O=C(O)c1sccc1S(=O)(=O)N1CCC(CO)CC1	37328031	OKDMAASSNQVVPZ-UHFFFAOYSA-N	305.377	0.839	0	40	DCAB	in-vitro
Cc1nccn1-c1cc(CNC(=O)[C@H]2CCC(=O)NC2)ccn1	48238918	LOMQXXXDFDUFQU-ZDUSSCGKSA-N	313.361	0.718	0	40	DCAB	
Cc1cccc(N2CCN([C@H]3CS(=O)(=O)C[C@H]3O)CC2)c1C	13727253	PQLDSTHIIRVRQT-JKSUJKDBSA-N	324.446	0.583	0	40	DCAB	
CS(=O)(=O)NC[C@H]1CCCCN1C(=O)NCc1cc[nH]n1	65440302	DBYSMDQRDGUYRQ-LLVKDONJSA-N	315.399	0.023	0	40	DCAB	
Cc1noc(C)c1CN(C)C(=O)Nc1cnn(CC(N)=O)c1	65449079	SVYACBVYJHLNKB-UHFFFAOYSA-N	306.326	0.637	0	40	DCAB	
CCN1CCc2ncnc(N3CCN(C(=O)COC)CC3)c2C1	65590672	VECSAGKMUVADEK-UHFFFAOYSA-N	319.409	0.150	0	40	DCAB	
COC(=O)CNC(=O)COC(=O)c1ccc2ncsc2c1	6647368	XVZCFAYUTRSECR-UHFFFAOYSA-N	308.315	0.742	0	40	DCAB	
CC(C)CN1C[C@H](C(=O)N2CCC[C@@H](C(=O)N(C)C)C2)CC1=O	69022731	VCBSUQYHSOOADX-ZIAGYGMSSA-N	323.437	0.818	0	40	DCAB	
Cn1ncc2c(=O)n([C@H]3CCN(CC(F)(F)F)C3=O)cnc21	95398433	WJYFPXGPWOAPIZ-QMMMGPOBSA-N	315.255	0.466	0	40	DCAB	
Cc1cc(NC(=O)CN2c3ccccc3C[C@H]2C(N)=O)n(C)n1	75138971	GOKKNIRXVLFKBQ-ZDUSSCGKSA-N	313.361	0.584	0	40	DCAB	
CCCn1nc2c(cc1=O)CN(c1ccc3nnnn3n1)CC2	76063886	KVPNTVKFYOZDMU-UHFFFAOYSA-N	312.337	0.049	0	40	DCAB	
CC(C)c1nc2n(n1)C[C@@H](NC(=O)NCCn1cccn1)CC2	172592236	ZVPWFTOAWOWIFL-LBPRGKRZSA-N	317.397	0.912	0	40	DCAB	
COc1ccc(NC2=CC(=O)NC2)cc1N1CCCS1(=O)=O	524733959	IPXXSJIPTGOSJK-UHFFFAOYSA-N	323.374	0.661	0	40	DCAB	
CC(C)(C)OC(=O)N1CCN(C(=O)CCn2cnnn2)CC1	524733000	KMLDUEQAXFOSSN-UHFFFAOYSA-N	310.358	0.143	0	40	DCAB	
Cc1nc([C@H]2CN(C(C)C)CCO2)cc(N2CCNC(=O)C2)n1	72387934	BHPPQWWLJWGXBX-CQSZACIVSA-N	319.409	0.503	0	40	DCAB	
CN(C)CCN1CCO[C@H]2CN(C(=O)c3cccnc3)C[C@H]21	96054308	LAMGUCYUKCBFBD-CABCVRRESA-N	304.394	0.168	0	40	DCAB	
CS(=O)(=O)N1CCC2(CC[C@H](C(=O)NCC3CC3)O2)CC1	96109912	CBUUTRDSXIDJQO-GFCCVEGCSA-N	316.423	0.486	0	40	DCAB	
Cn1ccnc1C(=O)N[C@H]1CN([C@H]2CCOC2)[C@@H]2CCCO[C@H]12	96186888	UHFGZSZOUFWVAU-IGQOVBAYSA-N	320.393	0.171	0	40	DCAB	
CN(C)Cc1cnn(-c2ccccc2C(=O)NCC(N)=O)c1	257227389	FPBCVZWINBPZGM-UHFFFAOYSA-N	301.350	0.149	0	40	DCAB	
COC(=O)[C@@H](O)C(C)(C)NS(=O)(=O)c1ccc(F)c(F)c1	276887368	CXNACPCZUDOHDX-SNVBAGLBSA-N	323.317	0.556	0	40	DCAB	
C[C@@H]1C[C@@H]1C(=O)N1Cc2ccnn2[C@@H](C(=O)N2CCOCC2)C1	575406301	ZMXKONWVGXWPIK-KWCYVHTRSA-N	318.377	0.281	0	40	DCAB	
O=C1CCCN1C[C@@H]1CCC2(CN(C(=O)c3cc[nH]n3)C2)OC1	575404572	OKDOFWMVYGCFAC-LBPRGKRZSA-N	318.377	0.653	0	40	DCAB	
CO[C@@H]1CCN(C(C)=O)C[C@H]1CC(=O)NCc1ccncc1	585281116	TWTFVIBJMABVQU-HUUCEWRRSA-N	305.378	0.971	0	40	DCAB	
O=C1CCCN1CC(=O)N1CC[C@@](O)(COc2ccccc2)C1	585278451	SORGTINGGYTMEE-KRWDZBQOSA-N	318.373	0.651	0	40	DCAB	
O=C(N1CCOCC1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	16027043	FRVJBPSWJIDALR-QWHCGFSZSA-N	303.362	0.720	0	40	DCAB	
CCOC(=O)[C@@]1(C)N[C@@H](c2cccs2)[C@H]2C(=O)N(C)C(=O)[C@@H]21	19529784	NPGQAVBZJYQQNO-DDIVZENXSA-N	322.386	0.945	0	40	DCAB	
Cn1cnc(N2CCC[C@H](C(=O)N3CCSCC3)C2)cc1=O	1888844570	ISUREWIARGFJTJ-LBPRGKRZSA-N	322.434	0.572	0	40	DCAB	
COC(CNS(=O)(=O)c1ccc(NC(C)=O)cc1)OC	4248101	LBBVUMLIQLWQGE-UHFFFAOYSA-N	302.352	0.542	0	40	DCAB	
CC(C)n1nccc1C(=O)N1CC[C@@H]2OCC(=O)N(C)C[C@H]2C1	2037985238	CFLYKEHCEWSAGM-JSGCOSHPSA-N	320.393	0.783	0	40	DCAB	
COCCN1CCO[C@H]2CN(C(=O)Cc3ccccn3)C[C@H]21	1565541714	UUGIFXJZYCPNAQ-CABCVRRESA-N	305.378	0.182	0	40	DCAB	
Cc1nc(C(=O)N2C[C@@H]3CN(S(C)(=O)=O)C[C@@H]32)cs1	1565549730	AQOBKACQTRNGKC-WPRPVWTQSA-N	301.393	0.167	0	40	DCAB	
O=C1[C@H]2CN(C(=O)C3(F)CCC3)C[C@H]2CN1c1cncnc1	1565546292	XXLIPLHUTQXXDE-JQWIXIFHSA-N	304.325	0.790	0	40	DCAB	
Cn1cc(-c2ccc(CNC(=O)c3ccc(=O)n(C)n3)cn2)cn1	575615286	CZQIJDXEXHJROF-UHFFFAOYSA-N	324.344	0.506	0	40	DCAB	
CNCCCNC(=O)C(=O)Nc1ccc(C(F)(F)F)nc1	40268293	RJDSKONZOOHFCP-UHFFFAOYSA-N	304.272	0.765	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CCCN(C(=O)CC[C@@H]2CCCO2)C1	40542821	OUQYKMLKGFUOBF-STQMWFEESA-N	318.439	0.733	0	40	DCAB	
CC(C)(C)C(=O)COC(=O)CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	102273589	QWOTUHZISQDAQZ-TXFQPVFDSA-N	319.357	0.952	0	40	DCAB	
COc1ccc(OC)c(NC(=O)CNCCN2CCOCC2)c1	22030369	WLMOLEFRZUEQGV-UHFFFAOYSA-N	323.393	0.564	0	40	DCAB	
CO[C@H](C)[C@@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12)C(C)C	338200	LMFKRLGHEKVMNT-XKVFNRALSA-N	313.394	0.327	0	40	DCAB	
COCCNC(=O)Cn1nnc2sc3c(c2c1=O)CCCC3	1784855	GGZBJUKOQMPCLA-UHFFFAOYSA-N	322.390	0.494	0	40	DCAB	
CCN1CCN(CC(=O)Nc2cccc(Cl)c2)C(=O)C1=O	4326287	DSQJRZLNOKFAHX-UHFFFAOYSA-N	309.753	0.969	0	40	DCAB	
CC[C@@]1(C(=O)OC)N[C@@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@H]21	4883809	YZMXQGOFSZBNHR-USXUVBGUSA-N	306.318	0.477	0	40	DCAB	
O=C(Nc1cccc(N2CCCS2(=O)=O)c1)C(=O)NC1CC1	5339707	KKJCQSSVSXQAGC-UHFFFAOYSA-N	323.374	0.444	0	40	DCAB	
COCCCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(C)cc1	6426919	ZPNFCCGFDRVXIM-LBPRGKRZSA-N	314.407	0.815	0	40	DCAB	
Cn1c(=O)c2c(ncn2Cc2nccn2C(F)F)n(C)c1=O	9115007	MYVMQZQRXHPUKU-UHFFFAOYSA-N	310.264	0.074	0	40	DCAB	
O=C(CCCN1C(=O)NC2(CCCC2)C1=O)NC1=NCCS1	9315205	NXESEPQUUASSNV-UHFFFAOYSA-N	324.406	0.850	0	40	DCAB	
COCCn1c(=O)n(CC(=O)NC2CCCC2)c2cccnc21	12222536	RZXUDXJWXJQOGH-UHFFFAOYSA-N	318.377	0.903	0	40	DCAB	
C[C@@H](C(=O)N1CCN(C)CC1)n1cnc2ccccc2c1=O	13557456	PLRGIGXMPCRDMH-LBPRGKRZSA-N	300.362	0.732	0	40	DCAB	
CCCn1c(N)c(C(=O)CN2CCCC[C@H]2CC)c(=O)[nH]c1=O	16445008	VNBVGVBBNKBTJP-LLVKDONJSA-N	322.409	0.976	0	40	DCAB	
CS(=O)(=O)N(CC(N)=O)c1ccc(Br)cc1	22273334	KKZSVAKFUYNVGX-UHFFFAOYSA-N	307.169	0.700	0	40	DCAB	
CCc1cnc2c(c1NC[C@@H]1CCCO1)c(=O)n(C)c(=O)n2C	22767721	FXSFABHRPPWWCP-NSHDSACASA-N	318.377	0.786	0	40	DCAB	
Cc1cnc(C(=O)NCc2ccnc(N3CCOCC3)c2)cn1	25290243	DFRXCHISGWUGJO-UHFFFAOYSA-N	313.361	0.947	0	40	DCAB	
COc1cc(C(=O)NCCNC(=O)C2CC2)cc(OC)c1OC	25695006	VYUPLWVBGYSASD-UHFFFAOYSA-N	322.361	0.968	0	40	DCAB	
CN(C)C(=O)CNC(=O)c1cc(Br)ccc1O	32732291	ZTUFUIUDPIBFBB-UHFFFAOYSA-N	301.140	0.973	0	40	DCAB	
CNC(=O)c1ccc(OCc2nc(N)nc(N(C)C)n2)cc1	32783269	SZUXJGNBHMTYKP-UHFFFAOYSA-N	302.338	0.458	0	40	DCAB	
Cc1ccc(S(=O)(=O)N(C)CC(N)=O)c(Br)c1	37408607	KWBHJRAYNOMQDK-UHFFFAOYSA-N	321.196	0.863	0	40	DCAB	
O=C(Cn1nc(-c2ccccc2F)ccc1=O)N1CCOCC1	40284371	QJMLDNYZVCWWHF-UHFFFAOYSA-N	317.320	0.908	0	40	DCAB	
O=C(CC[C@@H]1NC(=O)NC1=O)NC[C@H]1COc2ccccc2C1	41997850	OMXWUMYFZLSYIQ-JQWIXIFHSA-N	317.345	0.342	0	40	DCAB	
CN1CCN(CCCNC(=O)C(=O)Nc2cccc(O)c2)CC1	44901087	OFGNVQWDBBPUPA-UHFFFAOYSA-N	320.393	0.084	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)N[C@@H]1c2ccccc2C[C@@H]1O	48234647	WYYYKLPCFOSTRP-WCFLWFBJSA-N	310.375	0.131	0	40	DCAB	
O=C(NCCc1nnc2n1CCCCC2)c1ccc(=O)[nH]c1	48308858	KWAUCMAMLJXVRV-UHFFFAOYSA-N	301.350	0.665	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc(CCc2nc(N)cc(=O)[nH]2)cc1	49468841	WDSCIZZMINGHEC-UHFFFAOYSA-N	322.390	0.388	0	40	DCAB	
COC(=O)Cc1nnn(CC(=O)c2ccc3c(c2)CCC3)n1	58298707	ZMZMFANBQFOPBU-UHFFFAOYSA-N	300.318	0.760	0	40	DCAB	
NC(=O)CN1CCC=C(CNC(=O)COc2ccccc2)C1	65372101	IQLZZNXPOGGLQW-UHFFFAOYSA-N	303.362	0.299	0	40	DCAB	
CN(C)C(=O)CNC(=O)[C@H]1CCCCN1C(=O)OC(C)(C)C	67139617	AINSWYTVLXYPBN-LLVKDONJSA-N	313.398	0.980	0	40	DCAB	
C[C@H](O)CN1CCN(C(=O)c2cc3c(s2)CCOC3)CC1	70038767	NJGFXCBUXJBPEN-NSHDSACASA-N	310.419	0.959	0	40	DCAB	
CCOc1nnc(CNCC2CCN(CCO)CC2)s1	71870955	CNSWJGXGLYTSGI-UHFFFAOYSA-N	300.428	0.731	0	40	DCAB	
Cc1nc([C@@H]2CCCN(C(=O)CN3CSCC3=O)C2)no1	72231974	MOLVYAIGOUFSGU-SNVBAGLBSA-N	310.379	0.617	0	40	DCAB	
CN1CCN(C(=O)[C@H]2OCC(=O)N(C)[C@H]2c2ccccc2)CC1	72237998	FBZJHPOYFFZLAQ-HOTGVXAUSA-N	317.389	0.359	0	40	DCAB	
CCCNC(=O)CSc1nnc(N2CCOCC2)n1CC	78990310	GCAJONVEMDHAHQ-UHFFFAOYSA-N	313.427	0.753	0	40	DCAB	
CCOCCN1CCN(CCOCC)[C@H](C(=O)N(C)C)C1	79103754	ARYOECCRJHDXEB-AWEZNQCLSA-N	301.431	0.134	0	40	DCAB	
Cc1cc(S(=O)(=O)NCCc2ncn[nH]2)sc1C(=O)O	80583195	JITLEMRIAXMDQR-UHFFFAOYSA-N	316.364	0.394	0	40	DCAB	
Cc1noc(CN2CCN(Cc3nnnn3C(C)C)CC2)n1	84286729	LHKIMBBRNQBAFI-UHFFFAOYSA-N	306.374	0.263	0	40	DCAB	
C[C@@H](NC(=O)[C@H]1CN(C)CCO1)c1cn(-c2ccccc2)nn1	89913491	KZVOYXSUSWGJKL-IUODEOHRSA-N	315.377	0.775	0	40	DCAB	
C[C@H](NC(=O)[C@H]1CNC(=O)N1)c1nc(-c2ccc(F)cc2)no1	89913666	UAMFINACYAIVGI-OIBJUYFYSA-N	319.296	0.734	0	40	DCAB	
COC(=O)[C@@H](NC(=O)c1cccc(-n2cccn2)c1)[C@H](C)O	95945604	SJCBNVHPZLZNTO-GWCFXTLKSA-N	303.318	0.525	0	40	DCAB	
CN(C)CC(=O)N1CCO[C@H]2[C@@H]1CC[C@@H]2CNc1ncccn1	96082560	UVLUOPDYSIHRPY-VNHYZAJKSA-N	319.409	0.456	0	40	DCAB	
COCCCNC(=O)[C@@H]1OCC(=O)N(C)[C@H]1c1ccc(F)cc1	96181761	QYTDEPOKOXXABA-LSDHHAIUSA-N	324.352	0.877	0	40	DCAB	
Cn1cccc1C(=O)NC[C@H]1OC[C@@H]2CCN(C(N)=O)C[C@H]12	96185470	NCIFXLCDQUZBON-GMXVVIOVSA-N	306.366	0.171	0	40	DCAB	
O=S(=O)(C1CC1)N1Cc2nccn2C[C@@H](Cn2cncn2)C1	96188664	XCRVJSIQGLXPSY-NSHDSACASA-N	322.394	0.099	0	40	DCAB	
CCOC[C@@H]1CCC2(CCN(S(=O)(=O)N(C)C)CC2)N1C	96207067	AVTOHHVHEGDGNU-ZDUSSCGKSA-N	319.471	0.758	0	40	DCAB	
COCCNC(=O)c1nc2c(s1)CCCN2S(C)(=O)=O	96264662	IQEZBPDFJCZYJT-UHFFFAOYSA-N	319.408	0.232	0	40	DCAB	
Cc1ccc(F)cc1C(=O)N1CC[C@@H](NS(C)(=O)=O)C1	96408591	OUJCMYJFNHKGBB-LLVKDONJSA-N	300.355	0.898	0	40	DCAB	
CN(C)[C@H](CNC(=O)CC[C@H]1NC(=O)NC1=O)c1ccccc1	97653525	KYYAOIDCYPMLDX-CHWSQXEVSA-N	318.377	0.394	0	40	DCAB	
COCCNC(=O)CN1[C@@H]2CC[C@@H]1CC(O)(c1ccccn1)C2	100162136	JTRHCOXKBWWVSG-ZIAGYGMSSA-N	319.405	0.659	0	40	DCAB	
CN(C)c1noc(CNC(=O)c2nc3ccccc3c(=O)[nH]2)n1	225434143	KSKLOXFLQLRABE-UHFFFAOYSA-N	314.305	0.302	0	40	DCAB	
CCN1CCN(C(=O)NCCn2ccnc2C2CC2)C(=O)C1=O	225568064	IZENKOCYQTXRCL-UHFFFAOYSA-N	319.365	0.161	0	40	DCAB	
Cc1cccc(O[C@@H]2CCN(C(=O)CN3CCOC3=O)C2)n1	238849155	JBAGVYIZQIZGGA-GFCCVEGCSA-N	305.334	0.822	0	40	DCAB	
Cc1cc(N2CC[C@](O)(CN(C)C(=O)c3c[nH]cn3)C2)ncn1	257221043	DNHGGTACYRERKB-HNNXBMFYSA-N	316.365	0.222	0	40	DCAB	
CC(=O)N1CCN(C(=O)Cc2cccs2)C[C@@H](C(N)=O)C1	257240658	HUNSNPHKNGQQIN-NSHDSACASA-N	309.391	0.083	0	40	DCAB	
CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)c1cn2cc(C)ccc2n1	257246997	IWXFJQZWLJRIBP-NEPJUHHUSA-N	315.377	0.049	0	40	DCAB	
CC(C)N1CCC(C(=O)N2[C@H](CN)CC[C@@H]2CC(N)=O)CC1	257253148	JXTRIBWDTIBSOY-KGLIPLIRSA-N	310.442	0.301	0	40	DCAB	
Cc1nc[nH]c1CN1CCN(C2CCOCC2)C[C@@H](C(N)=O)C1	257268700	MMVBNGULIUZJCH-ZDUSSCGKSA-N	321.425	0.116	0	40	DCAB	
CC(=O)N1C[C@H](NC(=O)c2csc(C(C)C)c2)[C@H](C(N)=O)C1	257285707	PIJVOXKEWCIVLX-NEPJUHHUSA-N	323.418	0.934	0	40	DCAB	
O=C(CCn1ccnc1)N1C[C@@H](O)[C@H](Oc2ccccc2)C1	257312697	UPERUORYJIFVLH-HUUCEWRRSA-N	301.346	0.924	0	40	DCAB	
Cc1cc(C)nc(O[C@@H]2CCN(C(=O)c3ccc(O)nn3)C2)n1	390827528	HHYBXZTZPILSEM-LLVKDONJSA-N	315.333	0.883	0	40	DCAB	
O=C([C@H](O)C1CCOCC1)N1CCC[C@H]1c1ccc(O)nn1	530075319	HSLLLFQQYHPEBH-GXTWGEPZSA-N	307.350	0.633	0	40	DCAB	
O=C(NC[C@@H]1CC(=O)N(C2CC2)C1)c1cc(O)nc(C2CC2)n1	557668557	XUEQVSATVLBKGZ-VIFPVBQESA-N	316.361	0.800	0	40	DCAB	
CNC(=O)[C@@H]1COC2(CN(C(=O)CC3CC3)C2)CN1CC1CC1	575404589	NVWNGPTXDIQBSS-AWEZNQCLSA-N	321.421	0.224	0	40	DCAB	
Cc1ccc(CC(=O)N2CC[C@H]3COCC(=O)N(C)[C@H]3C2)cn1	2037985468	KZABLPKHBMDKMX-GJZGRUSLSA-N	317.389	0.638	0	40	DCAB	
CC(=O)N1CCC(N2CCO[C@]3(CCCCN(C)C3=O)C2)CC1	2037985806	WRXAKYLDQVNEQE-QGZVFWFLSA-N	323.437	0.711	0	40	DCAB	
O=C([C@@H]1CN(c2ncnc3[nH]cnc23)CCO1)N1CCCCC1	2086854430	AOOUSQDWIPLDJM-NSHDSACASA-N	316.365	0.571	0	40	DCAB	
CC(C)NC(=O)CN1CCC[C@H](N(C)S(=O)(=O)C2CC2)C1	2086867507	UXZPFAMCKITCRE-LBPRGKRZSA-N	317.455	0.399	0	40	DCAB	
Fc1cccnc1N1C[C@@H]2CN(CCn3ccnn3)C[C@H]2C1	2086939551	CLOZYAWEWYDDBH-STQMWFEESA-N	302.357	0.880	0	40	DCAB	
O=C(COC(=O)c1cc(=O)[nH]c(O)n1)Nc1ccccc1F	2638092	CQSLUZGRZVCAJC-UHFFFAOYSA-N	307.237	0.410	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1cc(=O)c2ccccc2o1	3196152	BXGUJOOGDHGOSI-SECBINFHSA-N	307.327	0.710	0	40	DCAB	
O=C1CN(c2cnn(-c3ccccc3)c(=O)c2Cl)CCN1	3566583	QTUIVQIRMOHORO-UHFFFAOYSA-N	304.737	0.822	0	40	DCAB	
CC(=O)[C@@H](C)n1c(C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12	4940943	UEULWEPWAOLFAY-MRVPVSSYSA-N	303.322	0.145	0	40	DCAB	
CN(C)C(=O)CN1C(=O)[C@H]2CCCN2C(=O)c2ccccc21	4984944	HSYYKNBNYVZTOQ-CYBMUJFWSA-N	301.346	0.726	0	40	DCAB	
COc1cc2c(cc1/C=C1/NC(=O)N(CC(=O)O)C1=O)OCO2	4998010	SPKPNLWMNNVFLR-KRXBUXKQSA-N	320.257	0.401	0	40	DCAB	
C[C@@H](OC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)NC1CC1	5586091	JBOJAFFYKVXXBL-SECBINFHSA-N	311.359	0.914	0	40	DCAB	
Cc1c(C(=O)O)sc2c1c(=O)n(C)c(=O)n2CCN(C)C	6759175	WIYKHMDOHKVYBO-UHFFFAOYSA-N	311.363	0.330	0	40	DCAB	
CC(=O)Nc1cccc(NC(=O)Cn2ccc(=O)[nH]c2=O)c1	16644024	DWVSALIEHLKNRP-UHFFFAOYSA-N	302.290	0.134	0	40	DCAB	
CC(C)c1nc2n(n1)[C@@H](C(=O)NC[C@H]1CCCO1)CC(=O)N2	18029855	LXJIJUCVJZREIZ-NXEZZACHSA-N	307.354	0.580	0	40	DCAB	
CC[C@H](C)OC(=O)C1=C(C)N[C@@]2(O)c3ccccc3C(=O)[C@@]12O	19799471	PVEWOSJNEVBRKX-YMUUXVPOSA-N	317.341	0.978	0	40	DCAB	
C[C@@H](NC(=O)C(=O)NCCN1CCOCC1)c1ccccc1	19805127	AVGACXXGDIDLMM-CYBMUJFWSA-N	305.378	0.312	0	40	DCAB	
CS(=O)(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)O	20557821	NQBRKHHSCUAJBE-LLVKDONJSA-N	315.347	0.801	0	40	DCAB	
COC[C@H](C)NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1	24546456	IWEJHZMYLMYLHD-QWRGUYRKSA-N	320.345	0.919	0	40	DCAB	
CN(C(=O)c1cc(-c2ccco2)[nH]n1)[C@H]1CCS(=O)(=O)C1	28993756	OHWKDGZJDYTJJE-VIFPVBQESA-N	309.347	0.929	0	40	DCAB	
NC(=O)C1CCN(C(=O)C2(n3cnnn3)CCCCC2)CC1	40266246	BTQZINJFWHAZCO-UHFFFAOYSA-N	306.370	0.056	0	40	DCAB	
Cc1nn(C)c(C)c1CNC(=O)C(=O)Nc1c(C)nn(C)c1C	40287742	SPTRWYLJNDKROI-UHFFFAOYSA-N	318.381	0.642	0	40	DCAB	
CNC(=O)NC(=O)CCN1CCN(C(=O)CC2CCCC2)CC1	40497194	PGSBXQRCYUFIAA-UHFFFAOYSA-N	324.425	0.557	0	40	DCAB	
CCN1C[C@H](C(=O)NCCOc2ccc3c(c2)OCO3)CC1=O	40541401	DWBUUCZSFIDZIG-LLVKDONJSA-N	320.345	0.779	0	40	DCAB	
Cc1cccc(-n2c(=O)cc(N3CCN(C)CC3)[nH]c2=O)c1	44019716	ZETULYRVVFGBRM-UHFFFAOYSA-N	300.362	0.586	0	40	DCAB	
O=C(NC[C@H]1CCS(=O)(=O)C1)[C@H]1COc2ccccc2O1	44457207	IWWUCYVKPMFYQM-ZWNOBZJWSA-N	311.359	0.377	0	40	DCAB	
COCCCNC(=O)NCc1ccnc(N2CCOCC2)c1	45657601	ZJRYHSBHYAYEFZ-UHFFFAOYSA-N	308.382	0.754	0	40	DCAB	
O=C(CN1CCS(=O)(=O)CC1)OC/C=C/c1ccccc1	45895402	LHLACIVGXBSMGF-QPJJXVBHSA-N	309.387	0.973	0	40	DCAB	
CN(C)[C@@H](CNC(=O)N[C@@H]1CCS(=O)(=O)C1)c1ccco1	48261375	HCRBONQYZXICIS-MNOVXSKESA-N	315.395	0.369	0	40	DCAB	
Cc1ccc(C(=O)NC2CCN(CCC(=O)NC(N)=O)CC2)o1	51097100	CJHYLHVTQDFGBB-UHFFFAOYSA-N	322.365	0.367	0	40	DCAB	
O=C(NC[C@H](O)COc1ccc2c(c1)OCO2)c1ccncc1	58161945	JIBCZJROVXFUDE-LBPRGKRZSA-N	316.313	0.980	0	40	DCAB	
Cn1c(=O)c2c(c(-c3ccccc3)cn2C)n(CC(N)=O)c1=O	67239538	OHJVWZUVPPGRTF-UHFFFAOYSA-N	312.329	0.191	0	40	DCAB	
CN1CCN2C[C@@H](NC(=O)c3onc4ccccc34)C[C@H]2C1	67820732	YXSFGCQKNHPGEU-RYUDHWBXSA-N	300.362	0.946	0	40	DCAB	
CCOC[C@@H](O)CN1CCN(C(=O)c2ccccc2OC)CC1	69739938	JWPSKYUVWXRBII-AWEZNQCLSA-N	322.405	0.850	0	40	DCAB	
C[C@H](C(=O)N1CCN(C[C@H](O)C(C)(C)C)CC1)n1ccnc1	69770359	BHIJCXRBSFKNMR-KGLIPLIRSA-N	308.426	0.995	0	40	DCAB	
NC(=O)C(NC(=O)N[C@@H](c1ccc(F)cc1)C1CCC1)C(N)=O	71804014	KYSQXIXASOMUES-LLVKDONJSA-N	322.340	0.305	0	40	DCAB	
COC(=O)C[C@@H](C)NC(=O)Cn1nnc(-c2ccc(C)cc2)n1	71853847	QZZLCHFUIKQRSX-LLVKDONJSA-N	317.349	0.716	0	40	DCAB	
COC[C@H](C)NC(=O)N(C)C[C@H](O)COCCOC(C)C	71913540	YNNUTRQMFWBVFH-STQMWFEESA-N	306.403	0.465	0	40	DCAB	
Cc1ccc([C@H]2[C@H](C(=O)O)CC(=O)N2CCN2CCOCC2)o1	72275686	PMRFGSZHFGWGPE-IUODEOHRSA-N	322.361	0.894	0	40	DCAB	
Cc1cc(C)n(CCNC(=O)c2nnn(-c3ccccc3)n2)n1	75163255	BBUPSAVJTPCPFC-UHFFFAOYSA-N	311.349	0.906	0	40	DCAB	
Cn1cc([C@](C)(O)CNS(=O)(=O)CCc2ccccc2)cn1	76062191	QFJHGPXYGMEGFN-OAHLLOKOSA-N	323.418	0.790	0	40	DCAB	
CCS(=O)(=O)CCN1CCO[C@@H](CNc2cccnn2)C1	78893426	SZHQHWOPWZIUKF-LBPRGKRZSA-N	314.411	0.024	0	40	DCAB	
CCCc1n[nH]c([C@H]2CN(CC(=O)N3CCCC3)CCO2)n1	78894412	RNVVWASZJIECBM-GFCCVEGCSA-N	307.398	0.753	0	40	DCAB	
COC[C@@H](C)N1CCN(C(=O)COc2c(C)nn(C)c2C)CC1	79101776	XBUSRHWVNPRNDF-GFCCVEGCSA-N	324.425	0.595	0	40	DCAB	
CCS(=O)(=O)N1CCN(Cc2cnc3ccccn23)CC1	90609438	CKOJYHMJMAEPPI-UHFFFAOYSA-N	308.407	0.802	0	40	DCAB	
CCS(=O)(=O)N1C[C@H](C(=O)NC(C)C)C2(CCOCC2)C1	96052115	ZAZUOQFKBMZBGF-GFCCVEGCSA-N	318.439	0.589	0	40	DCAB	
CNC(=O)C1(N2CCC[C@H]2C(=O)NCCN(C)C)CCCCC1	96113082	FZCDUUOOSHPBBA-AWEZNQCLSA-N	324.469	0.578	0	40	DCAB	biogenic,in-vitro
CCn1nc(C)c2nnn(CC(=O)NC3CCCC3)c(=O)c21	96182580	LNGXDZYAEXUQOM-UHFFFAOYSA-N	304.354	0.375	0	40	DCAB	
CNC(=O)COc1ccc(S(=O)(=O)NC(C)C)cc1C	96193167	HWTDSJGPTKODKV-UHFFFAOYSA-N	300.380	0.807	0	40	DCAB	
Cn1c(=O)c2c(nc(OC[C@H]3C[C@@H]4CC[C@@H]3C4)n2C)n(C)c1=O	104086439	MKLGXDBMDGNXER-GMTAPVOTSA-N	318.377	0.786	0	40	DCAB	
CC1(C)O[C@@H]2[C@@H](O1)OC(CO)(CO)[C@@H]2OCc1ccccc1	106403231	QVXXTLFHRGMIHD-MJBXVCDLSA-N	310.346	0.803	0	40	DCAB	
CN(C)C(=O)COC[C@H]1CN([C@H]2CCOC2)Cc2ccnn2C1	107722315	DRPATPRTAUTRNS-ZFWWWQNUSA-N	322.409	0.209	0	40	DCAB	
Cc1ccc(O[C@H]2CCN(C(=O)N3CCN(C)CC3)C2)nn1	225430882	DSERQNZFCZZSIY-ZDUSSCGKSA-N	305.382	0.606	0	40	DCAB	
CN1C[C@@H](C(=O)N[C@H]2CC[C@H](Oc3ncccn3)CC2)CC1=O	252523080	BVLACZTZLMOKHR-AVGNSLFASA-N	318.377	0.761	0	40	DCAB	
Cn1ccc(C(=O)N2CCO[C@@H](CCc3cc(O)ncn3)C2)n1	257209065	BOVBIUJOHZNWGG-LBPRGKRZSA-N	317.349	0.390	0	40	DCAB	
CCn1cnc2cc(C(=O)N3CCO[C@@H](C(=O)O)C3)ccc21	257223331	DWWYPTWHHCZUEW-CYBMUJFWSA-N	303.318	0.982	0	40	DCAB	
COc1nc(OC)nc(N2CCO[C@H](c3nccc(C)n3)C2)n1	257273525	NGYWVQRQRZVZHE-JTQLQIEISA-N	318.337	0.565	0	40	DCAB	
CN(C)S(=O)(=O)N1CC[C@H](Oc2ccccc2)[C@@](C)(O)C1	257305190	SOUDFMJVHGKQIJ-KBPBESRZSA-N	314.407	0.697	0	40	DCAB	
CC(C)NC(=O)[C@H]1CN(Cc2cnn(C)c2)Cc2ncn(C)c21	306123393	ALYWXEWIZZHSCO-ZDUSSCGKSA-N	316.409	0.778	0	40	DCAB	
CCOC[C@H]1CCS(=O)(=O)C12CN(C(=O)C1(F)CCC1)C2	306124022	BDIJBCGEGUQZOZ-LLVKDONJSA-N	319.398	0.931	0	40	DCAB	
CCn1cc(CN2Cc3cncn3[C@H](C(=O)N(C)C)C2)cn1	306127622	GDQNLVYLZJTETJ-AWEZNQCLSA-N	302.382	0.745	0	40	DCAB	
O=C(O)[C@H]1CN(S(=O)(=O)c2cccc3c2OCC3)CCO1	520562669	VMEDZEWLSDXCKJ-SNVBAGLBSA-N	313.331	0.096	0	40	DCAB	
CCn1nncc1CNC(=O)N[C@@H](c1nccn1C)C1CC1	527928409	BUJBPQUGLNRBLN-GFCCVEGCSA-N	303.370	0.982	0	40	DCAB	
Cc1nc(CN2CCO[C@H](C(=O)N3CCOCC3)C2)cs1	1889099056	GLVJXTKSBGIIEN-ZDUSSCGKSA-N	311.407	0.511	0	40	DCAB	
CCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOC	1814313	WZMCIBKXDNWKBY-UHFFFAOYSA-N	312.395	0.962	0	40	DCAB	
CN1CCN(NC(=O)c2nn(C)cc2Br)CC1	2770950	OPLCQSXHICAMNZ-UHFFFAOYSA-N	302.176	0.075	0	40	DCAB	
O=C(O)[C@@H]1O[C@@H](Oc2cccc3ccccc23)[C@@H](O)[C@H](O)[C@@H]1O	5260588	KEQWBZWOGRCILF-WZYWGQKZSA-N	320.297	0.111	0	40	DCAB	
CC1=NN(C(=O)c2ccn(Cn3cccn3)n2)[C@@](O)(C(F)F)C1	6395374	NCZIOKBRYLGEKR-ZDUSSCGKSA-N	324.291	0.761	0	40	DCAB	
CN(CC(=O)N1CCN(c2ncccn2)CC1)Cc1ccco1	7523404	VFINHTPUEGPGQQ-UHFFFAOYSA-N	315.377	0.850	0	40	DCAB	
O=C(CN1C(=O)C2(CCCC2)N=C1O)NCc1ccccn1	9337016	LUYNHYVFOGQIAN-UHFFFAOYSA-N	302.334	0.767	0	40	DCAB	
C[C@@H]1Oc2ccccc2O[C@H]1C(=O)OCc1nc(N)nc(N)n1	10955423	XAQXGSBDKWGTCX-WRWORJQWSA-N	317.305	0.308	0	40	DCAB	
Cn1c(=O)c2[nH]c(SCc3ccncc3)nc2n(C)c1=O	13285219	KRQOGBVCLNHQNY-UHFFFAOYSA-N	303.347	0.648	0	40	DCAB	
Cc1cc(C)c(S(=O)(=O)N2CCN(CCO)CC2)c(C)c1	19798876	WQDXSPXPVSPLCB-UHFFFAOYSA-N	312.435	0.910	0	40	DCAB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(Cl)cc1)NC(=O)N2	20723472	SVCPZHZCMKNVIF-SNVBAGLBSA-N	320.736	0.962	0	40	DCAB	
Cn1c(=O)c2c(ncn2Cc2noc(C(C)(C)C)n2)n(C)c1=O	28009294	NMUSWSJLYZDRMS-UHFFFAOYSA-N	318.337	0.163	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H](C(=O)N2CCCC[C@@H]2C(=O)O)C1	37437277	ZDYBCXAVYYOIHX-WDEREUQCSA-N	318.395	0.124	0	40	DCAB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cccc(O)c1)NC(=O)N2	38488436	ZLVDNMBHQZROSW-JTQLQIEISA-N	302.290	0.014	0	40	DCAB	
CN1CC[C@@H](C(=O)N2CCN(Cc3ccco3)CC2)CC1=O	44337898	CAZZUHRHDLDGAH-CYBMUJFWSA-N	305.378	0.792	0	40	DCAB	
CN1CCCc2cc(NC(=O)N3CCO[C@H](C(N)=O)C3)ccc21	51644316	OTCRWNXOMKGPGJ-AWEZNQCLSA-N	318.377	0.787	0	40	DCAB	
CNC(=O)NC(=O)CN1CCC(C(=O)N[C@H](C)C(C)C)CC1	58289905	QZILLXPABSVZGZ-LLVKDONJSA-N	312.414	0.315	0	40	DCAB	
COC(=O)[C@@H]1C[C@H](NC(=O)c2nc3c(s2)CCCC3)CN1C	65406944	LBZZNZNGIKDJJQ-ONGXEEELSA-N	323.418	0.997	0	40	DCAB	
CC[C@H]1CN(C(=O)[C@@H]2CCCCN2S(C)(=O)=O)CCO1	65612587	ZHVXANXDHORJFT-RYUDHWBXSA-N	304.412	0.438	0	40	DCAB	
CC(=O)N1CCN(CCNC(=O)c2cccnc2N(C)C)CC1	69530344	TVLMBVDJDQOLSK-UHFFFAOYSA-N	319.409	0.042	0	40	DCAB	
CNC(=O)NC(=O)[C@H](C)Sc1nnc(N(C)C)n1C(C)C	69618344	XUFXWKOTZOBMSJ-QMMMGPOBSA-N	314.415	0.861	0	40	DCAB	
CCc1nc2n(n1)C[C@@H](NCc1nnnn1-c1ccccc1)CC2	69899681	ADHKFFOFGOHVAI-LBPRGKRZSA-N	324.392	0.921	0	40	DCAB	
CN(C)C(=O)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1	73854191	FKTPTFWAFNQWHE-UHFFFAOYSA-N	322.390	0.435	0	40	DCAB	
C[C@@H]([C@@H](C)S(C)(=O)=O)N(C)CC(=O)N(C)Cc1ccco1	79100382	LTRRBBIPDHUVDD-NWDGAFQWSA-N	316.423	0.991	0	40	DCAB	
CCn1cc(S(=O)(=O)N[C@@H](CO)Cc2ccccc2)cn1	95432913	XWEBVFMRJIQQIT-CYBMUJFWSA-N	309.391	0.785	0	40	DCAB	
COCCN(Cc1ccccn1)C(=O)[C@H]1CCN(C)C(=O)C1	95954466	CBIJJRVURWJWJU-ZDUSSCGKSA-N	305.378	0.925	0	40	DCAB	
O=C(NCCN1CCOCC1)NC[C@@H]1COC2(CCCC2)O1	95983779	LJFDRVHBDWOQRK-CYBMUJFWSA-N	313.398	0.304	0	40	DCAB	
O=C(c1cscn1)N1CCn2cc(Cn3cncn3)nc2C1	96067994	NKHZSEMZAQMVJP-UHFFFAOYSA-N	315.362	0.635	0	40	DCAB	
Cc1nc(CN2CC[C@@H]3[C@@H]2CC(=O)N3CC(=O)N(C)C)cs1	96081378	GGSHRTDJOZTWFY-OLZOCXBDSA-N	322.434	0.715	0	40	DCAB	
CC(=O)N1CCO[C@@H]2CN(S(=O)(=O)C3CC3)CC[C@@H]2C1	96094343	HDYOLUYJRSALFY-DGCLKSJQSA-N	302.396	0.048	0	40	DCAB	
CC(=O)[C@@H](NC(=O)CN1CCN(c2nccs2)CC1)C(C)C	96941533	GEUCPHZXSPTURG-AWEZNQCLSA-N	324.450	0.995	0	40	DCAB	
Cc1cn2c(n1)CC[C@H](NC(=O)[C@@H]1CC(=O)N(CC3CC3)C1)C2	97198461	AJSGJWIFTAPWFM-KGLIPLIRSA-N	316.405	0.881	0	40	DCAB	
CNC(=O)[C@@H]1CC(=O)N(CCOC)[C@H]1c1ccccc1OC	257210475	BUUBSLIAVPLJRZ-DOMZBBRYSA-N	306.362	0.977	0	40	DCAB	
CNc1cc(N2CCC[C@](O)(CNC(=O)C3CC3)C2)ncn1	257211097	BXMMMILUUXFFPK-HNNXBMFYSA-N	305.382	0.376	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCO[C@@H](c3ccncc3)C2)c1	257223002	DVLWHQDBDZNDMM-GFCCVEGCSA-N	308.363	0.577	0	40	DCAB	
CNCC(=O)N1CCC2(CC1)CO[C@@H](Cc1cnccn1)C2	257228592	FULXUMADTSNUHR-AWEZNQCLSA-N	304.394	0.636	0	40	DCAB	
Cc1cnc(C(=O)N[C@@H]2CCC[C@@H](n3ccnc3)[C@@H]2O)cn1	257231825	GIIAHNRBLTZSDL-MRVWCRGKSA-N	301.350	0.866	0	40	DCAB	
O=C(O)[C@H]1CN(C(=O)Cc2ccc3c(c2)CCCO3)CCO1	257239773	HQSPSTXROJYSRS-CQSZACIVSA-N	305.330	0.866	0	40	DCAB	
CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)C1(c2ccccc2)CC1	257242417	ICJXMJORRXPKSI-KGLIPLIRSA-N	301.390	0.511	0	40	DCAB	
C[C@](O)(CN1CCC[C@H](C(=O)N2CCOCC2)C1)C(F)(F)F	369201887	CZVCXBVJQVOHEA-AAEUAGOBSA-N	324.343	0.871	0	40	DCAB	
CCc1nnc(SCC(=O)Nc2cccc(C(=O)O)c2)n1N	409151814	IEOZLMYBMSKALH-UHFFFAOYSA-N	321.362	0.983	0	40	DCAB	
Cc1cc(C(=O)NCc2nnnn2C)c(C)n1[C@H]1CCOC1	530269141	SHNPATMAODNIRK-NSHDSACASA-N	304.354	0.520	0	40	DCAB	
Cc1c(S(=O)(=O)N2CC3(CCC3)[C@@H]3COC[C@@H]32)cnn1C	568847169	NSMMMULRAKSVKA-NEPJUHHUSA-N	311.407	0.918	0	40	DCAB	
CC(C)c1nnc(NC(=O)NC[C@@H]2CCS(=O)(=O)C2)s1	575425397	YSEOWGOQEOFQPC-QMMMGPOBSA-N	318.424	1.218	0	40	DCAB	
Cc1noc(C)c1C(=O)N1CC[C@@H]2CN(S(C)(=O)=O)C[C@@H]21	1565542146	WJYQJUXPGNGZST-MNOVXSKESA-N	313.379	0.397	0	40	DCAB	
COCc1cnc2n1CCN(C(=O)CCS(C)(=O)=O)[C@@H]2C	1614936665	GEFKJRIYOZIAMB-SNVBAGLBSA-N	315.395	0.367	0	40	DCAB	
Cn1ccc(CN2CCO[C@H](C(=O)N3CCCC3)C2)cc1=O	1888849931	NRZIVCHPPPYRQK-AWEZNQCLSA-N	305.378	0.209	0	40	DCAB	
CC(=O)N1CCc2ccccc2[C@@H]1c1c(O)[nH]c(=O)[nH]c1=O	488974	RLKBEJZZQHRXGR-GFCCVEGCSA-N	301.302	0.263	0	40	DCAB	biogenic
COc1ccc(N2C(=O)CS[C@@H]3CS(=O)(=O)C[C@H]32)cc1	5010687	HQLDWLJJXXBRRN-VXGBXAGGSA-N	313.400	0.941	0	40	DCAB	
C[C@@H](OC(=O)CCCc1nc2ccccc2c(=O)[nH]1)C(N)=O	5312849	JGTYFTRDMSSTIX-SECBINFHSA-N	303.318	0.663	0	40	DCAB	
O=C(NCc1ccco1)C(=O)NC[C@@H]1COC2(CCCC2)O1	5353253	ASLLAMMPILDYKC-GFCCVEGCSA-N	308.334	0.698	0	40	DCAB	
O=C(CCn1[nH]c(=O)ccc1=O)NCCc1ccc(F)cc1	7327599	RYQWXZHUJMPYMJ-UHFFFAOYSA-N	305.309	0.425	0	40	DCAB	
Cc1ccc(C(=O)OCc2nc(N)nc(N(C)C)n2)c(O)c1	11322058	CCHRDDMSPNRRGV-UHFFFAOYSA-N	303.322	0.891	0	40	DCAB	
Cc1nn(CC(=O)N2CCOCC2)c(=O)c2cc3occc3n12	12115416	ABIDNEKKJVBXMP-UHFFFAOYSA-N	316.317	0.409	0	40	DCAB	
O=C1NC(=O)C2(CCN(C(=O)c3n[nH]c4ccccc34)CC2)N1	12559372	MZDJKFVXUPFPFP-UHFFFAOYSA-N	313.317	0.377	0	40	DCAB	
COC(=O)c1nn(CN2CCOCC2)c(=O)c2ccccc12	14021267	DUKJBHZOBBONJL-UHFFFAOYSA-N	303.318	0.473	0	40	DCAB	
Cn1c(=O)c2[nH]c(-c3ccc4c(c3)OCO4)nc2n(C)c1=O	17420247	JNBYKYZMRINSLS-UHFFFAOYSA-N	300.274	0.356	0	40	DCAB	
CC[C@@H](C)[C@H](NC(=O)NCCCN1CCOCC1)C(=O)OC	20357792	CTWCFLTWOSPUGK-OLZOCXBDSA-N	315.414	0.596	0	40	DCAB	
CN(C)C(=O)[C@@H]1CCCN1CCn1nc2ccccn2c1=O	32778043	UXBUNIPBHXZDQM-LBPRGKRZSA-N	303.366	0.049	0	40	DCAB	
CCCc1noc([C@@H]2CCCN(C(=O)Cn3cnnn3)C2)n1	40714749	OUWWXLSXJRYOGC-SNVBAGLBSA-N	305.342	0.415	0	40	DCAB	
C[C@]12CCC(=O)N1[C@@H](C(=O)N1CCC[C@@H]1CC(=O)O)CS2	42145301	IVNWVYUXSFKPJO-RULNRJAQSA-N	312.391	0.906	0	40	DCAB	
O=C(NCCC(=O)N1CCOCC1)NCc1ccccc1F	46071829	AJPLVFFSSCEAMI-UHFFFAOYSA-N	309.341	0.874	0	40	DCAB	
O=C(NCCNc1ncccn1)N[C@H]1CCN2CCCC[C@H]12	47058369	QIFFUTJUNREIHS-QWHCGFSZSA-N	304.398	0.815	0	40	DCAB	
CCN1C[C@@H](C(=O)NCc2ccnc(-n3cccn3)c2)CC1=O	48340659	VIDAJMCIEXWDCM-ZDUSSCGKSA-N	313.361	0.752	0	40	DCAB	
Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1[C@@H](C(=O)O)C(C)C	48990272	SOMLYCTWSFGHLT-MRVPVSSYSA-N	319.321	0.266	0	40	DCAB	
CC(C)CN1CCO[C@H](CNS(=O)(=O)C[C@@H]2CCOC2)C1	69700476	OCRJMGAGSXRBDS-ZIAGYGMSSA-N	320.455	0.299	0	40	DCAB	
CN1CCO[C@H](CNCC(=O)N(C)Cc2cccc(F)c2)C1	69702850	XGOUGNQGXCJZRR-OAHLLOKOSA-N	309.385	0.704	0	40	DCAB	
Cc1cc(NC(=O)CN2CCn3c(nnc3C(C)C)C2)n(C)n1	71871969	AWTBYPULJZWPMP-UHFFFAOYSA-N	317.397	0.898	0	40	DCAB	
CCS(=O)(=O)NCCNC(=O)[C@H]1CCOc2ccccc21	76806348	IQHLVUWXYOOEJC-LBPRGKRZSA-N	312.391	0.608	0	40	DCAB	
Cc1nccc(C(=O)N[C@@H](C(=O)N2CCOCC2)C(C)C)n1	84210331	ZIASUZCEKNOQJR-CYBMUJFWSA-N	306.366	0.398	0	40	DCAB	
Cn1cc(N2CC[C@@H](Nc3ccc4nccnc4n3)C2=O)cn1	95398345	UZSMMKRRWOEJHR-GFCCVEGCSA-N	309.333	0.976	0	40	DCAB	
COC(=O)CNC(=O)Cc1nn(C(C)C)c(=O)c2ccccc12	95478319	GFQHELCPZYOOBV-UHFFFAOYSA-N	317.345	0.809	0	40	DCAB	
Cc1noc([C@]23COC[C@H]2CN(C(=O)C2CCOCC2)C3)n1	96110056	RBZGMZAAZBAAQM-IUODEOHRSA-N	307.350	0.531	0	40	DCAB	
O=C(N1CCCC1)N1CCn2cc(Cn3cncn3)nc2C1	96197392	VFUMQAIOROHHDF-UHFFFAOYSA-N	301.354	0.554	0	40	DCAB	
Cc1cc(C(=O)N2C[C@@H]3OCC(=O)N(CC(C)C)[C@H]3C2)no1	96246395	UNXDLBFRHFWNBU-STQMWFEESA-N	307.350	0.691	0	40	DCAB	
Cn1ccnc1N1CCN(C(=O)CNC(=O)C(C)(C)C)CC1	96426906	DFEAWLSFTIRMLC-UHFFFAOYSA-N	307.398	0.231	0	40	DCAB	
CC(=O)N1CC(C(=O)N[C@@H](C)c2ccc3c(c2)NC(=O)CO3)C1	97105282	QTEISZOEJDGIMU-VIFPVBQESA-N	317.345	0.673	0	40	DCAB	
CC(=O)N1CCN(Cc2ccncc2)C[C@@]2(CC(=O)N(C)C2)C1	97952742	QGFBIYYJAAEXOO-KRWDZBQOSA-N	316.405	0.594	0	40	DCAB	
O=C1C[C@H]2c3ccccc3[C@H]1[C@H]1C(=O)N(c3nc[nH]n3)C(=O)[C@H]21	104102196	PBKAZFMLMDKALA-WKSBVSIWSA-N	308.297	0.764	0	40	DCAB	
NC(=O)CN1CCC[C@H](c2cncc(Nc3cnccn3)n2)C1	257216462	CUPJEIUPZKTDMX-NSHDSACASA-N	313.365	0.675	0	40	DCAB	
CC(C)c1nnc(CCC(=O)N2CCN(C)C[C@H](C(N)=O)C2)o1	257227890	FRKDTXMANPXYGP-NSHDSACASA-N	323.397	0.001	0	40	DCAB	
CNC(=O)C[C@@H]1CN(C(=O)c2[nH]cnc2C)Cc2ccnn21	585095189	JMRYKDWFMRRSHA-LLVKDONJSA-N	302.338	0.248	0	40	DCAB	
CCc1nc(C)c(CN2CCO[C@@](COC)(CC(N)=O)C2)[nH]1	585278385	SLAWEYCIIXFOEG-HNNXBMFYSA-N	310.398	0.373	0	40	DCAB	
O=C1[C@H]2C[C@H]2C(=O)N1C1CN(S(=O)(=O)c2cccs2)C1	585388704	XXRGUSQAVFISTE-DTORHVGOSA-N	312.372	0.126	0	40	DCAB	
Cc1nn(C)c2nccc(N3CC[C@@H](NS(C)(=O)=O)C3)c12	644871414	MMZDWJKCHQPODM-SNVBAGLBSA-N	309.395	0.405	0	40	DCAB	
Cc1cnn([C@@H]2[C@@H](O)[C@H](NCc3cccnc3)[C@H]3CO[C@@H]2O3)c1	952844915	SQRRSSRNOOSDDE-DGXTUMSLSA-N	316.361	0.402	0	40	DCAB	biogenic,in-vitro
CN(C)Cc1cncc2c1CCN(C(=O)c1ncn(C)n1)C2	1565553250	QLIAKIZBIFXTKN-UHFFFAOYSA-N	300.366	0.470	0	40	DCAB	
COc1nn(C)cc1C(=O)NCC1(O)CSCCSC1	1888849933	NYKRWJYDECMUBA-UHFFFAOYSA-N	317.436	0.370	0	40	DCAB	
Cc1ccc(C(=O)N2CC[C@H]3COCC(=O)N(C)[C@H]3C2)cn1	2037985051	WHLZRMHVDOZDDE-KBPBESRZSA-N	303.362	0.709	0	40	DCAB	
Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1C[C@H]1CCCO1	2352252	VVXFICIRCAZKBJ-SECBINFHSA-N	303.322	0.163	0	40	DCAB	
CN1C(=O)N[C@](NC(=O)c2ccc(F)cc2)(C(F)(F)F)C1=O	2373894	QJBIZEKKJUWETQ-NSHDSACASA-N	319.214	0.996	0	40	DCAB	
COC(=O)C[C@H]1C(=O)NCCN1C(=O)c1ccc(Cl)cc1	3306750	QYKVZZMAOJFNHZ-NSHDSACASA-N	310.737	0.844	0	40	DCAB	
CCc1ccccc1NC(=O)CSc1nnc(C)c(=O)n1N	4854912	TWHYVGDEIHPTCS-UHFFFAOYSA-N	319.390	0.954	0	40	DCAB	
COCCCNS(=O)(=O)c1ccc(NC(C)=O)c(OC)c1	7373936	MYPCWJCXOZAHLD-UHFFFAOYSA-N	316.379	0.968	0	40	DCAB	
COc1ccc([C@H](CC(=O)O)NS(C)(=O)=O)cc1OC	8274346	OVFYLNCURBIYDG-VIFPVBQESA-N	303.336	0.769	0	40	DCAB	
Cc1nn(C)c(C)c1NC(=O)CN1CCN(C(=O)C2CC2)CC1	12975879	KFMZYSUAEVLITD-UHFFFAOYSA-N	319.409	0.530	0	40	DCAB	
CN(CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)C1CCCCCC1	14705109	BONFXGIUEYNTCX-UHFFFAOYSA-N	322.409	0.504	0	40	DCAB	
Nc1nc(N)nc(COC(=O)c2ccc3c(c2)OCCCO3)n1	17741236	LQWPXBCPUYIDHG-UHFFFAOYSA-N	317.305	0.554	0	40	DCAB	
C/C(NCCO)=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O	20289206	RUUKGGBZCURXNO-FLIBITNWSA-N	323.736	0.779	0	40	DCAB	
CNC(=O)c1ccc(S(=O)(=O)NCC[C@H]2CCCO2)cc1	24433526	QJDDJDBEOGCBBU-GFCCVEGCSA-N	312.391	0.894	0	40	DCAB	
CNC(=O)c1nnsc1N1CCN(c2ncccn2)CC1	33435886	ZQNSEQZDUAGRNJ-UHFFFAOYSA-N	305.367	0.014	0	40	DCAB	
C[C@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)C[C@@H](C)O1	40489984	VVASZPPLXPTWMY-TXEJJXNPSA-N	303.362	0.799	0	40	DCAB	
C[C@H](NC(=O)Nc1cn[nH]c1)c1ccc(S(N)(=O)=O)cc1	43160371	BNRPZFRDNZAFBL-QMMMGPOBSA-N	309.351	0.940	0	40	DCAB	
NC(=O)C1(CNS(=O)(=O)Cc2ccccc2)CCOCC1	48009671	LVOYDSFRJROHFW-UHFFFAOYSA-N	312.391	0.388	0	40	DCAB	
O=c1cc(CN2CCN(c3cnccn3)CC2)nc2ccccn12	48345268	QSULCTCERJPTFA-UHFFFAOYSA-N	322.372	0.807	0	40	DCAB	
COc1ccc(CC(=O)N2CC(n3cncn3)C2)c(OC)c1	69324692	IOWNFKNOSSYRBK-UHFFFAOYSA-N	302.334	0.921	0	40	DCAB	
NC(=O)c1ccc(OCC(=O)N2CCO[C@H]3CCC[C@@H]32)cc1	71830315	NLMNZXVTWLUTCB-KBPBESRZSA-N	304.346	0.944	0	40	DCAB	
O=C1NC(=O)[C@]2(CCN(C(=O)[C@@H]3C[C@@H]3c3cccc(F)c3)C2)N1	72290682	UVEFQZMCBGUGAU-XHBSWPGZSA-N	317.320	0.740	0	40	DCAB	
C[C@H](O)CN1CCN(C[C@H](O)c2ccc(F)c(F)c2)CC1	75132663	RIWIPHOBLFLESQ-NHYWBVRUSA-N	300.349	0.997	0	40	DCAB	
C[C@H](NC(=O)N[C@@H]1CC(=O)N([C@@H]2C[C@H]2C)C1)c1cnn(C)c1	78996990	GCQMWQWCHFYTKK-LYIQGSDWSA-N	305.382	0.790	0	40	DCAB	
COC(=O)[C@H](CO)NS(=O)(=O)/C=C/c1ccccc1Cl	95461844	PSAQRVGUABWCMC-MLRMMBSGSA-N	319.766	0.764	0	40	DCAB	
CNC(=O)[C@H](CC(C)C)NS(=O)(=O)c1c(C)noc1C	95953215	VFEUAXVRCLGEAZ-JTQLQIEISA-N	303.384	0.730	0	40	DCAB	
O=C([C@H]1CN(CC2CC2)CC12CCOCC2)N1CCOCC1	96052233	IZSIIXYLZWVIGH-OAHLLOKOSA-N	308.422	0.984	0	40	DCAB	
C1CN(C[C@H]2CC[C@@]3(COCCN(CC4CC4)C3)O2)CCO1	96052370	IFRHBCQUXJFFCV-IAGOWNOFSA-N	310.438	0.979	0	40	DCAB	
O=C([C@@H]1COC[C@H]2CN(c3ccncn3)C[C@@H]12)N1CCCC1	96064461	IHKOSMNJRRNISQ-MGPQQGTHSA-N	302.378	0.798	0	40	DCAB	
Cn1cc([C@@H]2CC(=O)NC23CCN(C[C@H]2CCOC2)CC3)cn1	96199825	GAXZSCVLVICQGS-HIFRSBDPSA-N	318.421	0.895	0	40	DCAB	
Cc1cc(S(=O)(=O)N[C@@H]2CCN(C)C2=O)c(F)cc1F	96460842	QWUAUTUKKPHZPR-SNVBAGLBSA-N	304.318	0.782	0	40	DCAB	
CCOC(=O)/C=C1/SCC(=O)N1CC(=O)NCc1ccco1	96514040	NOEUADJATDLVJQ-AWNIVKPZSA-N	324.358	0.876	0	40	DCAB	
CCCCn1nnnc1CN1CCc2ncnc(N(C)C)c2C1	97202361	OIVAVLZTOFQUDU-UHFFFAOYSA-N	316.413	0.888	0	40	DCAB	
O=C(C[C@H]1NC(=O)NC1=O)NCCc1ccc2ccccc2n1	97931196	BEPIYEDVPVIFAX-CYBMUJFWSA-N	312.329	0.492	0	40	DCAB	
COC(=O)C1=NN(N=O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12	101022421	NKXLTYSZOUSQJX-MWLCHTKSSA-N	316.273	0.066	0	40	DCAB	
COc1cc[n+]([O-])c(-c2c(OC)c(OC)cc[n+]2[O-])c1OC	165538216	CGTMEXKSLGMFMY-UHFFFAOYSA-N	308.290	0.655	0	40	DCAB	
Cc1nsc(N2CCN(C(=O)CCc3ccncn3)CC2)n1	191826773	CIMJRQRCYISFSE-UHFFFAOYSA-N	318.406	0.918	0	40	DCAB	
Cc1ccc(O[C@H]2CCN(S(=O)(=O)c3cn(C)cn3)C2)nc1	238977999	ZYSNXDPBGBUEHH-LBPRGKRZSA-N	322.390	0.966	0	40	DCAB	
Cc1cc(N2CC[C@@](O)(CN(C)C(=O)c3ccon3)C2)ncn1	257232114	GJMADJWUQSEREA-OAHLLOKOSA-N	317.349	0.486	0	40	DCAB	
COc1ccccc1CC(=O)N1CCN(C(C)C)C[C@@H]1C(N)=O	257330315	XNVYZWAAGBCHTE-CQSZACIVSA-N	319.405	0.644	0	40	DCAB	
CCn1cc(S(N)(=O)=O)c(I)n1	408717811	VJJNMCVPOOXPON-UHFFFAOYSA-N	301.109	0.155	0	40	DCAB	
COCc1nnc2n1CCN(Cc1cncc(C)n1)[C@H](C)C2	585098669	WNSFMMRAFDHCCE-GFCCVEGCSA-N	302.382	0.970	0	40	DCAB	
CNC(=O)C[C@]1(COC)CCCN1C(=O)Cc1cc(C)no1	585275928	BCMHBXQKYDOJQP-HNNXBMFYSA-N	309.366	0.669	0	40	DCAB	
CC(=O)N1C[C@@H]2COCCN2C2(C1)CN(C(=O)C(C)(C)C)C2	604382031	ZUABLRQWEICUAP-CYBMUJFWSA-N	309.410	0.176	0	40	DCAB	biogenic,in-vitro
Cn1cc(N2C[C@]3(CCN(C(=O)c4cc[nH]n4)C3)CC2=O)cn1	1146836596	PQKSYWXHPCERRQ-OAHLLOKOSA-N	314.349	0.412	0	40	DCAB	
CC(C)CNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3cc[nH]n3)C[C@H]1O2	1565546786	DTJYVIRGFGCBQU-DMDPSCGWSA-N	306.366	0.411	0	40	DCAB	
COc1cnc(OC2CCN(CCn3nccn3)CC2)nc1	1889104367	CIQLSDXZCGDETP-UHFFFAOYSA-N	304.354	0.620	0	40	DCAB	
CN1CCCC[C@]2(CN(C(=O)c3nccs3)CCO2)C1=O	2037984862	PZQCOBGLOIHANZ-AWEZNQCLSA-N	309.391	0.997	0	40	DCAB	
CCCNC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O	3563624	ZZAHYSRLDUOQQL-MRXNPFEDSA-N	301.346	0.906	0	40	DCAB	
Cc1ccc(Cl)cc1NS(=O)(=O)c1c[nH]c(=O)[nH]c1=O	4495764	WRDFHBPWCKPBOG-UHFFFAOYSA-N	315.738	0.826	0	40	DCAB	
COc1ccc([C@H]2NC(=O)NC3=C2C(=O)N(C[C@@H](C)O)C3)cc1	8132264	VMZNKNWJKCMAAH-YMTOWFKASA-N	317.345	0.526	0	40	DCAB	
CC[C@H](C)NC(=O)CN1CCc2cc(S(N)(=O)=O)ccc21	9117849	MUCQQIKGIZCYJV-JTQLQIEISA-N	311.407	0.611	0	40	DCAB	
C[C@@H](OC(=O)CCNC(=O)c1ccco1)C(=O)N1CCOCC1	12877105	XVVYDZUVZQQXMP-LLVKDONJSA-N	324.333	0.190	0	40	DCAB	
CCNC(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	20107405	GYWDLAZEMRCLFD-UHFFFAOYSA-N	303.359	0.575	0	40	DCAB	
C[C@H](COC[C@@H](O)CN1CCN(CCO)CC1)c1ccccc1	22465273	YYSXXIALKGJBLH-AEFFLSMTSA-N	322.449	0.778	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)NCc2ccc(C)n2C)o1	40513931	PXGKZUNVDDOKEK-UHFFFAOYSA-N	311.363	0.765	0	40	DCAB	
C[C@@H](NC(=O)NCCCN(C)S(C)(=O)=O)c1ccncc1	47902714	RUMQDERLFPLZNC-LLVKDONJSA-N	314.411	0.723	0	40	DCAB	
O=C(CCn1cncn1)N1CCN(Cc2cccnc2)CC1	48355796	YTVWIPHLLBZOJJ-UHFFFAOYSA-N	300.366	0.408	0	40	DCAB	
O=C(Cn1nc(N2CCOCC2)ccc1=O)Nc1ccncc1	61717836	MNOPXWYDJVZFGW-UHFFFAOYSA-N	315.333	0.114	0	40	DCAB	
NC(=O)[C@H]1CCCN1CCCN1C(=O)c2ccccc2C1=O	61997463	QHFSFQNTWYSUCS-CYBMUJFWSA-N	301.346	0.622	0	40	DCAB	
O=C1CNC(=O)N1CCCN1CCO[C@H](c2nccs2)C1	65594024	YIMMARWULLWEIB-JTQLQIEISA-N	310.379	0.458	0	40	DCAB	
Cc1cc(NC(=O)CN2CCO[C@@H](Cn3cccn3)C2)n(C)n1	69391355	SZCFFHOSFSEOEH-CYBMUJFWSA-N	318.381	0.265	0	40	DCAB	
CN1CCO[C@@H](CNCC(=O)NCC2(c3ccccc3)CC2)C1	69628748	BRPRXZHGKWNCGN-INIZCTEOSA-N	317.433	0.755	0	40	DCAB	
Cc1cnn(C[C@@H]2CCCN2C(=O)c2ccc(C(N)=O)cn2)c1	70003792	DJSPICUUZAPHHZ-ZDUSSCGKSA-N	313.361	0.990	0	40	DCAB	
CCc1ccccc1OCC(=O)N[C@H](CC(=O)OC)C(=O)OC	72245336	CKTKXYQQBHESQE-GFCCVEGCSA-N	323.345	0.849	0	40	DCAB	
CCOC(=O)c1nnn(CC(N)=O)c1-c1ccc2c(c1)OCO2	82237886	ZBVVMJNJGUKESK-UHFFFAOYSA-N	318.289	0.336	0	40	DCAB	
O=C1NC[C@H](C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)N1	89800408	BYNDYWUNZFANTP-VXGBXAGGSA-N	317.345	0.803	0	40	DCAB	
CCOC[C@H](C(=O)OC)N(C)CCn1c(C)csc1=O	89986663	GGRGXMGOVOUHDN-LLVKDONJSA-N	302.396	0.728	0	40	DCAB	
C[C@H](CNC(=O)Nc1ccc2c(c1)OCCO2)S(N)(=O)=O	95453716	XYRXKXBEPAIJHO-MRVPVSSYSA-N	315.351	0.256	0	40	DCAB	
CCOC(=O)N[C@@H]1CCCN(C(=O)[C@@H]2C[C@@H]2c2nc[nH]n2)C1	95465171	XYYAPJPLRSYHHF-OUAUKWLOSA-N	307.354	0.645	0	40	DCAB	
CCS(=O)(=O)N1CCCn2nnc(Cn3cccc3)c2C1	96084711	QAXYOANHXKVTCT-UHFFFAOYSA-N	309.395	0.683	0	40	DCAB	
CO[C@@H](CNC(=O)CN1C(=O)CCC1=O)c1ccccc1C	96104943	ZLNXOGUCVRPYAH-ZDUSSCGKSA-N	304.346	0.948	0	40	DCAB	
O=C(N[C@H]1CN(C[C@@H]2CCOC2)[C@@H]2CCCO[C@H]12)c1ccno1	96186899	UPZYMIGPFFCLMH-RMRHIDDWSA-N	321.377	0.673	0	40	DCAB	
CNC(=O)[C@@H]1CN(Cc2nc(-c3ccccc3)no2)CCO1	97082033	BDYBPNIJTSNNJB-LBPRGKRZSA-N	302.334	0.683	0	40	DCAB	
CCN1CCN([C@@H]2CCN(C(=O)[C@H](N)c3ccccc3)C2)CC1	195554221	ADFRPVMCGVUQIV-IAGOWNOFSA-N	316.449	0.925	0	40	DCAB	
Cc1cnc(N2CC[C@@]3(C[C@H]3C(=O)N3CCOCC3)C2)nc1	253601290	OKISWDVOTRYXGW-XJKSGUPXSA-N	302.378	0.860	0	40	DCAB	
Nc1nc([C@H]2CCCN(C(=O)CO)C2)cc(C(F)(F)F)n1	257270605	MUWVFJKTPFTJPA-ZETCQYMHSA-N	304.272	0.776	0	40	DCAB	
CNC(=O)[C@H]1CN(C)CCN(C(=O)c2cc(C(C)(C)C)n[nH]2)C1	257301598	RZBVAQQRIIJZDR-NSHDSACASA-N	321.425	0.457	0	40	DCAB	
CN(C)C(=O)[C@]1(c2cnccn2)CCCN1Cc1cncnc1	257319714	VTTSZMAQSGOKGA-MRXNPFEDSA-N	312.377	0.846	0	40	DCAB	
Cc1cc(CN2Cc3ncn(C)c3[C@H](C(=O)N(C)C)C2)n(C)n1	306144640	ZKSICQAOSUYMFN-CYBMUJFWSA-N	316.409	0.650	0	40	DCAB	
O=C(c1cc(O)cc([N+](=O)[O-])c1)N1CCC[C@H](c2nn[nH]n2)C1	547485433	AWIXUTSXLULQMU-QMMMGPOBSA-N	318.293	0.833	0	40	DCAB	
CCCN(Cc1ccc(C(=O)O)cc1)[C@@H]1COC[C@@H](O)[C@H]1O	585291267	OCWYNTLGOMLUPB-KFWWJZLASA-N	309.362	0.717	0	40	DCAB	
O=C(COc1ccc(F)cc1)N1CC(CN2C(=O)CCC2=O)C1	618255488	DFZAGKZYAVUOHX-UHFFFAOYSA-N	320.320	0.812	0	40	DCAB	
O=C(NC1CCC1)C1=NO[C@@H]2CN(C(=O)CC3(O)CCC3)C[C@H]12	1565545431	IEUBRERBBYQZED-NWDGAFQWSA-N	321.377	0.173	0	40	DCAB	
Cc1cc(C)c2c(c1)C(=O)[C@](O)([C@H](CC(N)=O)CC(=O)O)O2	1772591741	NNTJACPSCMSJDU-PSLIRLAXSA-N	307.302	0.533	0	40	DCAB	
O=S(=O)(NCC1(N2CCOCC2)CCSCC1)C1CC1	1776009202	ARWHLBUVOVZTEC-UHFFFAOYSA-N	320.480	0.666	0	40	DCAB	
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@H]1NC(C)=O	4530866	XCDVOAZVARITEI-LGFJLYTPSA-N	323.345	0.338	0	40	DCAB	
Cc1ccc(C)c(S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O)c1	4610490	MARUNJRONQMXTC-JTQLQIEISA-N	315.347	0.900	0	40	DCAB	
COc1ccc(NC(=O)/C=c2\sc3n(c2=O)CCCN=3)cc1	4704095	LWFSMCWNSBSDAA-XFXZXTDPSA-N	317.370	0.361	0	40	DCAB	
COC(=O)[C@H]1[C@H](c2cccnc2)c2c(O)n[nH]c2C[C@@]1(C)O	4908642	IZHULAXPISZQHL-IXPVHAAZSA-N	303.318	0.739	0	40	DCAB	
COCCNC(=O)Cn1nc(C)n2c(cc3sccc32)c1=O	5108751	WNGPKVNZINAMDF-UHFFFAOYSA-N	320.374	0.782	0	40	DCAB	
Cc1sc(C(N)=O)cc1S(=O)(=O)N1CCSCC1	6679973	KKRAZIBTUQCVSM-UHFFFAOYSA-N	306.434	0.893	0	40	DCAB	
Cc1nn(C)c(C)c1CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O	6921000	FJJQBBLQDBWKOM-XQHKEYJVSA-N	307.350	0.531	0	40	DCAB	
Cn1ncc(C(=O)NCCCN2CCCC2=O)c1-n1cccc1	32645309	ODZRPMBKMJGILQ-UHFFFAOYSA-N	315.377	0.953	0	40	DCAB	
COC(=O)c1cc(S(N)(=O)=O)ccc1N1CCO[C@H](C)C1	42632622	OYQWRNXVNXNVMG-SECBINFHSA-N	314.363	0.346	0	40	DCAB	
CS(=O)(=O)N[C@H]1CCCN(C(=O)NCc2ccco2)C1	42840193	GPTJXFDTNVETCY-JTQLQIEISA-N	301.368	0.503	0	40	DCAB	
CC(=O)N1CCCN(C(=O)[C@H]2COc3ccccc3O2)CC1	44891845	WQNMFDWKOBWJJF-OAHLLOKOSA-N	304.346	0.907	0	40	DCAB	
Cc1cc(NC(=O)[C@H](C)S(=O)(=O)C[C@H]2CCCO2)no1	45359832	DHZKRHSKGCWLSA-VHSXEESVSA-N	302.352	0.904	0	40	DCAB	
COC[C@H](C)NC(=O)CS(=O)(=O)c1ccc(F)c(F)c1	47660707	JCORKMRHRJEZOM-QMMMGPOBSA-N	307.318	0.890	0	40	DCAB	
CC(C)CN1C[C@H](C(=O)N[C@H](C)c2nnc3n2CCC3)CC1=O	48253507	YSDGKYDPVSZEDC-VXGBXAGGSA-N	319.409	0.906	0	40	DCAB	
COC(=O)[C@@H]1CCCCN1C(=O)[C@H](C)NC(=O)c1ccoc1	50607340	SXEUBIDBOJOIIA-JQWIXIFHSA-N	308.334	0.952	0	40	DCAB	
COCCN(Cc1nc2c(cnn2C)c(=O)[nH]1)Cc1ccco1	52827661	OEZWSYPXRVVDIW-UHFFFAOYSA-N	317.349	0.898	0	40	DCAB	
CC(C)N1C(=O)CN(CN2CCC(NC(=O)C3CC3)CC2)C1=O	58171817	QNMMUCCIRAXLAE-UHFFFAOYSA-N	322.409	0.607	0	40	DCAB	
CCN(CC)S(=O)(=O)NC1CCN(C(=O)C(C)C)CC1	58307684	MFBWCCYEEMZGDK-UHFFFAOYSA-N	305.444	0.810	0	40	DCAB	
O=S(=O)(N1CCCC1)N1CCN(C[C@@H]2CCCO2)CC1	58392153	WIYLZRCFEQBGQR-ZDUSSCGKSA-N	303.428	0.124	0	40	DCAB	
Cc1nn(C)c(C)c1C(=O)NC1CCN(CC(=O)N(C)C)CC1	68607051	NTLBDCKTXRYGRD-UHFFFAOYSA-N	321.425	0.319	0	40	DCAB	
Cc1nnc(N2CCN(C(=O)NC3CC3)CC2)c(C(N)=O)c1C	69769668	PDBPIKLZYYNTQF-UHFFFAOYSA-N	318.381	0.186	0	40	DCAB	
CCOC[C@@H](O)CN1CCN(C(=O)COc2ccccc2)CC1	71881978	PDHNKVVHCLPNHD-HNNXBMFYSA-N	322.405	0.607	0	40	DCAB	
Cn1cc([C@@](C)(O)CNS(=O)(=O)CCc2ccccc2)cn1	76062194	QFJHGPXYGMEGFN-HNNXBMFYSA-N	323.418	0.790	0	40	DCAB	
CCOc1ccccc1OCC(=O)Nc1cc(C(N)=O)n[nH]1	84811031	SIXQUWZPKPTRHF-UHFFFAOYSA-N	304.306	0.925	0	40	DCAB	
O=C1[C@@H](n2nc3ccccn3c2=O)CCN1CC(F)(F)F	97002201	CGFAWYSKXDXKME-QMMMGPOBSA-N	300.240	0.832	0	40	DCAB	
O=C(NCCN1CCC(O)CC1)Nc1ccc2c(c1)OCO2	206610337	HEYZZPNPAHJHNK-UHFFFAOYSA-N	307.350	0.994	0	40	DCAB	
C[C@@H]1Oc2cc(S(=O)(=O)Nc3ccn(C)n3)ccc2NC1=O	252509166	YDVUMIFOVWQSIQ-QMMMGPOBSA-N	322.346	0.940	0	40	DCAB	
O=C(N[C@@H]1CN(Cc2cc(F)ccc2F)C[C@H]1O)c1c[nH]cn1	257268346	MLHDJDWHVJPQSW-ZIAGYGMSSA-N	322.315	0.663	0	40	DCAB	
CC(=O)NCC(=O)N1CCC[C@@H](c2ccc3cn[nH]c3n2)C1	257280283	OKHUHVUEFYAWCK-GFCCVEGCSA-N	301.350	0.800	0	40	DCAB	
CC(C)CN1C[C@@H]2C[C@@H](O)CN2C2(C1)CN(C(=O)C(C)C)C2	514289904	PUXCKSSIWVQPGI-LSDHHAIUSA-N	309.454	0.630	0	40	DCAB	biogenic,in-vitro
O=C(NC[C@]1(O)C=CCCC1)C(=O)Nc1ccc2c(c1)OCO2	606440383	JIPCSGHFJZKHCH-INIZCTEOSA-N	318.329	0.941	0	40	DCAB	
COC(=O)c1n[nH]c(C2CNC2)c1I	1535054660	CZZILLNGMVIZQX-UHFFFAOYSA-N	307.091	0.488	0	40	DCAB	
COCCN1C(=O)C[C@@H]2[C@@H]1CCN2C(=O)Cc1ccc(F)cn1	1565542378	TWHWFVZHFLSPSK-UONOGXRCSA-N	321.352	0.611	0	40	DCAB	
Cc1c(C(=O)OCc2ccccc2)nnn1-c1nonc1N	63663	MYIYXJGHGYOALD-UHFFFAOYSA-N	300.278	0.898	0	40	DCAB	
CCOc1cccc(CNCCNC(=O)c2nonc2N)c1	2181777	OHRFDYUWKHEPNL-UHFFFAOYSA-N	305.338	0.570	0	40	DCAB	
CNC(=O)NC(=O)[C@@H](C)Sc1nc2nc(C)cc(C)n2n1	3430961	PFOFLMBKDYCUDV-MRVPVSSYSA-N	308.367	0.677	0	40	DCAB	
CC(=O)[C@@H]1[C@H](c2cccnc2)NC(=O)N[C@]1(O)C(F)(F)F	4003398	BIEHCHUXQPTPAS-WCABBAIRSA-N	303.240	0.892	0	40	DCAB	
Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(=O)O)CC1	4294531	KVQQYFCIAYGISQ-UHFFFAOYSA-N	301.368	0.522	0	40	DCAB	
O=S1(=O)CC[C@@H](S(=O)(=O)N2CCc3ccccc3C2)C1	4369568	UQDHDFQTCKXOBF-CYBMUJFWSA-N	315.416	0.562	0	40	DCAB	
COc1ccccc1CN(C)C(=O)CSc1nnnn1C	5215839	QRKBAENJFLIURY-UHFFFAOYSA-N	307.379	0.969	0	40	DCAB	
O=C(O)c1ccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)cc1	11755499	VOGQTOLEXZHGSD-JTQLQIEISA-N	304.345	0.346	0	40	DCAB	
O=C(NCCC(=O)N1CCN(C(=O)C2CC2)CC1)c1ccco1	12904707	SZWOGCZCFIBVKJ-UHFFFAOYSA-N	319.361	0.480	0	40	DCAB	
CN(CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)C1CCCCC1	14189085	SCXKRBBGSFFIPG-UHFFFAOYSA-N	308.382	0.113	0	40	DCAB	
CCN1C(=O)[C@@H]2[C@H](c3cccs3)N[C@@](C)(C(=O)OC)[C@@H]2C1=O	20150493	GPYYKUOOEVFJHF-USXUVBGUSA-N	322.386	0.945	0	40	DCAB	
O=C([C@@H]1CC(=O)N(C2CC2)C1)N1CCN(c2nccs2)CC1	29600637	XJMBWFFGTZDTIE-LLVKDONJSA-N	320.418	0.803	0	40	DCAB	
CN(CCCNS(=O)(=O)c1ccccc1)S(C)(=O)=O	30430844	ABOOZUAJIWNYQA-UHFFFAOYSA-N	306.409	0.246	0	40	DCAB	
COc1ccc(NC(=O)NC[C@@H](O)CN2CCOCC2)cc1	32796844	SRSBUJSIYBYKMB-CYBMUJFWSA-N	309.366	0.510	0	40	DCAB	
CCC(=O)NCC(=O)Nc1ccc(F)c(NS(C)(=O)=O)c1	32826903	VPICPRUGKJQFKI-UHFFFAOYSA-N	317.342	0.662	0	40	DCAB	
O=C1CN(C(=O)/C=C/c2ccc3c(c2)OCCCO3)CCN1	33019769	NONFTVQQVATWGN-HWKANZROSA-N	302.330	0.820	0	40	DCAB	
CC(=O)N[C@H](CC(=O)N1CC[C@@H](C(N)=O)C1)c1cccs1	41130222	UGXBXMNELFDFTI-GHMZBOCLSA-N	309.391	0.649	0	40	DCAB	
Cc1ccc(C(=O)NC[C@@H]([C@@H]2CCOC2)N2CCOCC2)cn1	42394260	SNHPIGZEFRWENE-CVEARBPZSA-N	319.405	0.857	0	40	DCAB	
COc1ccccc1OCC(=O)NC[C@@H]1CCS(=O)(=O)C1	44457171	UAWGIYXQZHZORW-NSHDSACASA-N	313.375	0.625	0	40	DCAB	
NC(=O)C1(CNC(=O)CCCNc2ncccn2)CCOCC1	52744818	JNCCLICPYWLQLB-UHFFFAOYSA-N	321.381	0.067	0	40	DCAB	
Cc1nnc2n1CCN(CC(=O)NCCc1cccs1)C2	69461813	ICRVXYHEUAYKCP-UHFFFAOYSA-N	305.407	0.823	0	40	DCAB	
CCOC(=O)N[C@@H]1CCCN(CCCC(=O)NC(N)=O)C1	69670240	GTQOBKSDZDGWGB-SNVBAGLBSA-N	300.359	0.172	0	40	DCAB	
CC1(C)NC(=O)N(CCN2CCC[C@@H]2Cn2cncn2)C1=O	69920036	OJXXWZQDMAFYBS-LLVKDONJSA-N	306.370	0.073	0	40	DCAB	
C[C@@H](NC(=O)CN1CCO[C@H](Cn2cncn2)C1)c1ccco1	70011645	KREHONZJQAAKGR-OLZOCXBDSA-N	319.365	0.449	0	40	DCAB	
O=C(C1CCN(c2ncccn2)CC1)N1CCN(C2CC2)CC1	71836657	HGUDGYSSXWSAPO-UHFFFAOYSA-N	315.421	1.000	0	40	DCAB	
CN(Cc1nnnn1C1CC1)C[C@@H]1CCCN1c1cccnn1	71860030	LEWKLYNFKCMPIX-ZDUSSCGKSA-N	314.397	0.899	0	40	DCAB	
COc1cccc(C(=O)N2CCOC[C@H]2CN(C)CCO)c1	85469803	SHODMCQEVFAVHW-CQSZACIVSA-N	308.378	0.460	0	40	DCAB	
CC[C@H](NC(=O)[C@H]1CNC(=O)N1)c1ccc2c(c1)OCCO2	89947846	MRMSVLDIPOHLFQ-WDEREUQCSA-N	305.334	0.707	0	40	DCAB	
Cc1noc([C@@]23CCO[C@@H]2CCN(S(=O)(=O)C2CC2)C3)n1	96038749	IAJSZDYQGKHREF-DGCLKSJQSA-N	313.379	0.603	0	40	DCAB	
Cc1cccc(CS(=O)(=O)NCCn2cncc(C)c2=O)c1	96119211	GZAZFYGLOHDJGK-UHFFFAOYSA-N	321.402	0.980	0	40	DCAB	
O=C(CCc1nnc2ccccn2c1=O)NCCc1ccccn1	96231485	CAUAMFWRNDVUTD-UHFFFAOYSA-N	323.356	0.776	0	40	DCAB	
CC(C)[C@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)N(C)C)C1	225215040	NRUIFQKIRJKDDT-NWDGAFQWSA-N	305.444	0.666	0	40	DCAB	
Cn1cc(S(=O)(=O)N[C@@H]2CC[C@H]3OCCO[C@@H]3C2)cn1	253473683	XCGZEZBVUKOUKH-YUSALJHKSA-N	301.368	0.035	0	40	DCAB	
CNC(=O)[C@@H]1CN(Cc2cccc(C)n2)CCN(C(C)=O)C1	257238771	HMLZAINGIWGREK-CQSZACIVSA-N	304.394	0.416	0	40	DCAB	
CNCCOc1cccc(C(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)c1	257253941	KAYMZLHIMVUHGJ-RBSFLKMASA-N	308.378	0.289	0	40	DCAB	
CCS(=O)(=O)N1CC2(C1)OCC[C@H]2COc1ccccn1	306128736	HJFAAGYCWBUSFU-LBPRGKRZSA-N	312.391	0.901	0	40	DCAB	
CC(C)CN1CCO[C@@H]2CN(C(=O)C3CC(O)C3)CC[C@@H]2C1	585108264	JPWGRJSQMJJMBQ-PRLABOORSA-N	310.438	0.963	0	40	DCAB	
CC(C)(C)OC(=O)NOCCOCCOCCOCCON	585672431	GPICMCQWZAOHIN-UHFFFAOYSA-N	324.374	0.383	0	40	DCAB	
COC[C@@]1(C(=O)O)CCCN1CC(=O)Nc1cc(C)nn1C	643878328	PSCIPLHNGBCFNC-CQSZACIVSA-N	310.354	0.233	0	40	DCAB	
c1nc(N2CCN(c3ccc4nccn4n3)CC2)c2nc[nH]c2n1	1888926499	UFJOEHGGWSUKNE-UHFFFAOYSA-N	321.348	0.722	0	40	DCAB	
Cc1ncc(C(=O)N2CCO[C@]3(CCCCN(C)C3=O)C2)cn1	2037985144	YSLLRLQYONXEJY-MRXNPFEDSA-N	318.377	0.639	0	40	DCAB	
Cc1ncc(C(=O)N2CC[C@@H]3OCC(=O)N(C)C[C@H]3C2)c(C)n1	2037985239	CGUVECXOOZWCOC-JSGCOSHPSA-N	318.377	0.413	0	40	DCAB	
Cn1nnc2c1CCN(C(=O)c1cc[nH]n1)[C@@H]2COCC1CC1	2055772910	VDMKYVATHKCTQD-CYBMUJFWSA-N	316.365	0.704	0	40	DCAB	
CN1CC(=O)N(c2cccnc2)C[C@]12CCN(C(=O)C1CC1)C2	2055814210	PYLQDQTYNPKHHC-QGZVFWFLSA-N	314.389	0.741	0	40	DCAB	
CCn1nnc(NC(=S)NC(=O)c2ccccc2OC)n1	557549	AYEPPQSLZORNBN-UHFFFAOYSA-N	306.351	0.828	0	40	DCAB	
O=C(O)CCN(CCC(=O)O)S(=O)(=O)c1ccccc1	1680385	AUNHWJRZKLUWCF-UHFFFAOYSA-N	301.320	0.627	0	40	DCAB	
CCOC(=O)CN1C(=O)C(=O)N(Cc2ccccc2F)C1=O	4042309	PBNLHCZDSAVGPI-UHFFFAOYSA-N	308.265	0.680	0	40	DCAB	
CN(C)S(=O)(=O)N[C@H]1CC(=O)N(c2ccc(F)cc2)C1	4497780	SQCKDROWZQHXNM-JTQLQIEISA-N	301.343	0.327	0	40	DCAB	
CSc1nc2n(n1)[C@@H](c1cnn(C)c1)C(C(N)=O)=C(C)N2	6263517	HPSTVVGYNLUITN-VIFPVBQESA-N	305.367	0.508	0	40	DCAB	
Cn1c(=O)c2sc3c(c2n(CC(=O)O)c1=O)COC(C)(C)C3	6760781	ZITBYTCNAYLTDY-UHFFFAOYSA-N	324.358	0.698	0	40	DCAB	
CCOc1ccc(N2C[C@@H](CNS(C)(=O)=O)CC2=O)cc1	9035938	ISBJNJJQRZCTJN-LLVKDONJSA-N	312.391	0.987	0	40	DCAB	
C[C@H]1CCc2c(sc3ncn4c(=O)n(CC(N)=O)nc4c23)C1	12132216	CXAIWECIVRBUMA-ZETCQYMHSA-N	317.374	0.716	0	40	DCAB	
O[C@H]1CO[C@@H](Oc2ccc(Br)cc2)[C@@H](O)[C@@H]1O	12659951	RYMCGIWYPIFYRA-VLEAKVRGSA-N	305.124	0.267	0	40	DCAB	biogenic
COc1ccc(C(=O)NCCN2CCOCC2)c(OC)c1OC	20365756	QINCJBYUVAQERM-UHFFFAOYSA-N	324.377	0.774	0	40	DCAB	
COc1ccc(O[C@H](C)C(=O)NCCN2CCOCC2)cc1	27773764	MVKAPVMYUKRGQY-CYBMUJFWSA-N	308.378	0.911	0	40	DCAB	
Cn1ncc2c(N3CCN(C(=O)c4ccccn4)CC3)ncnc21	29080667	JIFQQWKAVVYJML-UHFFFAOYSA-N	323.360	0.721	0	40	DCAB	
COc1ccc(OC)c([C@H](O)CNC(=O)c2ccc(=O)[nH]c2)c1	40514152	FWZDCAVQLQRWPM-CYBMUJFWSA-N	318.329	0.856	0	40	DCAB	
CC(C)c1nnc(NC(=O)N[C@@H]2CCS(=O)(=O)C2)s1	43696536	MVAWFSLSJCNYFY-SSDOTTSWSA-N	304.397	0.970	0	40	DCAB	
O=C(Cc1cnn(-c2ccccc2)c1)N[C@@H]1CCS(=O)(=O)C1	44896284	GUNPYVQKHDITCV-CYBMUJFWSA-N	319.386	0.718	0	40	DCAB	
CC1(C)Oc2cc(S(=O)(=O)NCCCO)ccc2NC1=O	46088699	YBACIFRPDZNPEA-UHFFFAOYSA-N	314.363	0.457	0	40	DCAB	
CC(=O)N1CCC[C@@H]1C(=O)NC1CCN(c2ncccn2)CC1	47118819	XYQBPYFKYPBLQT-CQSZACIVSA-N	317.393	0.573	0	40	DCAB	
O=C(NCCS(=O)(=O)c1ccccc1)c1cccc[n+]1[O-]	53560590	ZHOLPQXXAJNZDF-UHFFFAOYSA-N	306.343	0.524	0	40	DCAB	
CN(C)C(=O)CCNC(=O)c1csc(-c2cnn(C)c2)n1	53838642	FGTOPENLEXDRAG-UHFFFAOYSA-N	307.379	0.752	0	40	DCAB	
COC[C@H](C)N(C)S(=O)(=O)c1cccc(-n2cnnn2)c1	58326122	JLVZVIHRNWXQBT-JTQLQIEISA-N	311.367	0.318	0	40	DCAB	
CNS(=O)(=O)c1cccc(S(=O)(=O)N[C@@H](C)C(C)C)c1	58328466	UYJLFKYPMHQNRK-JTQLQIEISA-N	320.436	0.918	0	40	DCAB	
O=C(Cn1nnc(-c2cc3ccccc3o2)n1)N1CCOCC1	58357543	MPESXWCUKITAJG-UHFFFAOYSA-N	313.317	0.945	0	40	DCAB	
COC(=O)[C@H](NC(=O)CCN1CCOC1=O)c1ccccc1	60317845	UPWARCQEPLEALT-CYBMUJFWSA-N	306.318	0.859	0	40	DCAB	
COC(=O)[C@@H](NC(=O)CCN1CCOC1=O)c1ccccc1	60317846	UPWARCQEPLEALT-ZDUSSCGKSA-N	306.318	0.859	0	40	DCAB	
CCNC(=O)CNS(=O)(=O)Cc1cc(-c2ccccc2)no1	69698405	QWAMAJIYTCDQEI-UHFFFAOYSA-N	323.374	0.897	0	40	DCAB	
CC[C@@H](O)CN1CCN(C(=O)CCCNc2ncccn2)CC1	69895721	YSKQGLWSVTYEHJ-CQSZACIVSA-N	321.425	0.584	0	40	DCAB	
CCN1CCN(C[C@H](C)CNC(=O)N2CCC[C@H](O)C2)CC1	74657416	PWHZDHRGZJIKPQ-CABCVRRESA-N	312.458	0.426	0	40	DCAB	
CCCS(=O)(=O)[C@@H](C)C(=O)NCc1c(C)cc(C)[nH]c1=O	75122609	GGNQCIMGMUZKGV-NSHDSACASA-N	314.407	0.821	0	40	DCAB	
O=C(Cn1cc(Cl)c(=O)[nH]c1=O)NC(=O)Nc1ccccc1	81274026	UVJVLVJMQINEOW-UHFFFAOYSA-N	322.708	0.538	0	40	DCAB	
Cn1nc(N2CCC(C(=O)Nc3ccon3)CC2)ccc1=O	85470927	SHOMYLCJXLSYDI-UHFFFAOYSA-N	303.322	0.623	0	40	DCAB	
Cc1noc2ncc(C(=O)N(C)[C@H]3CCS(=O)(=O)C3)cc12	89568239	GYZFPNJXROTIOT-JTQLQIEISA-N	309.347	0.790	0	40	DCAB	
CCC(CC)NC(=O)[C@@H](C)N1CCN(c2cnn(C)c2)C(=O)C1	89943161	KVZHEXLKOPYUSH-GFCCVEGCSA-N	321.425	0.762	0	40	DCAB	
Cc1cnc(CN2CCC[C@H](c3cc(C(N)=O)[nH]n3)C2)cn1	95402715	HKFYXZIWBNHMHQ-NSHDSACASA-N	300.366	0.987	0	40	DCAB	
CCS(=O)(=O)N1CCOC[C@@]2(C[C@H](CN(C)C)CO2)C1	96051962	LTSKRXLKDNVJON-CHWSQXEVSA-N	306.428	0.005	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@]12CCN(C(=O)c1cscn1)C2	96203058	JJULETUAZAOAKF-LBPRGKRZSA-N	315.420	0.783	0	40	DCAB	
COCCN1C[C@@H]2CN(C(=O)NCc3ccccc3)C[C@@H]2C1=O	96244975	BHCNVKFIIBYWQH-CABCVRRESA-N	317.389	0.933	0	40	DCAB	
O=C(c1cnccn1)N1CCc2nnc(Cn3cccc3)n2CC1	96259877	DNCNAPYZHFFJQM-UHFFFAOYSA-N	323.360	0.616	0	40	DCAB	
C/C(NCCO)=C1/C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O	101040909	RUUKGGBZCURXNO-DHZHZOJOSA-N	323.736	0.779	0	40	DCAB	
COc1ccc(O[C@@H]2CCN(C(=O)c3cnc(C)cn3)C2)nn1	225439921	SMCRZQHOJFWWDD-LLVKDONJSA-N	315.333	0.877	0	40	DCAB	
NC(=O)[C@@H]1CCC[C@@H]1NS(=O)(=O)c1ccc(C(=O)O)cc1	225587135	GHUVTELTVUTTNA-MNOVXSKESA-N	312.347	0.317	0	40	DCAB	
CC(C)(C(=O)N1CCC[C@@H]1c1ccnc(O)n1)n1cncn1	257261300	LGPSRKDGPVRYIY-LLVKDONJSA-N	302.338	0.873	0	40	DCAB	
Cc1cc(C[C@H]2COCCN(C(=O)c3cccnn3)C2)ncn1	257300918	RWFLTVWWKSEXQV-CYBMUJFWSA-N	313.361	0.906	0	40	DCAB	
Cc1c[nH]c([C@@H]2COCCN2C(=O)c2cnn3cccnc23)n1	257324582	WPIAHBVDEOJPGK-LBPRGKRZSA-N	312.333	0.975	0	40	DCAB	
CN(C)C(=O)COc1ccc(CN(C)S(C)(=O)=O)cc1	408705970	RQTONUGSHYISFL-UHFFFAOYSA-N	300.380	0.545	0	40	DCAB	
NS(=O)(=O)C[C@@H]1CCCN1C(=O)c1ccc(C(=O)O)cc1	563886439	KRVJULHVNBEONC-NSHDSACASA-N	312.347	0.278	0	40	DCAB	
COc1ccc2[nH]c(CN(C)C[C@@H]3COC[C@@H](O)[C@H]3O)cc2c1	585291259	OANZQTRMFAACMU-JLZZUVOBSA-N	320.389	0.977	0	40	DCAB	
CN(C)CCN1CCO[C@H]2CCN(C(=O)C3(F)CC3)CC[C@H]21	1565548530	DNHLDBHBRRANHL-KGLIPLIRSA-N	313.417	0.742	0	40	DCAB	
c1cn2nc(N3CCN(c4ccc5nncn5n4)CC3)ccc2n1	1888917914	MNWLCTNIFUXNAB-UHFFFAOYSA-N	321.348	0.494	0	40	DCAB	
CN(C)C[C@@H]1CC[C@@]2(COCCN(C(=O)c3cc[nH]c3)C2)O1	2055793446	FMTYLJVOJWTWBP-GOEBONIOSA-N	307.394	0.967	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1ccc(Cl)cc1	372127	VHJXGHCVUGYRMS-UHFFFAOYSA-N	315.738	0.826	0	40	DCAB	
Cn1c(=O)c2sccc2n(CC(=O)NC[C@@H]2CCCO2)c1=O	6679513	DMKRCNIHZOUCMW-VIFPVBQESA-N	323.374	0.057	0	40	DCAB	
Cc1nn(C)c(C)c1CC(=O)N[C@H](C(N)=O)c1ccccc1	10269119	KKQPKOLJFXFMFS-HNNXBMFYSA-N	300.362	0.922	0	40	DCAB	
CC(C)(C)NC[C@@H](O)c1ccc(OS(=O)(=O)O)c(CO)c1	22047784	FPMLHYFHLRTRMB-LLVKDONJSA-N	319.379	0.782	0	40	DCAB	world
CCCc1cc(C(=O)OCC(=O)N2CCC(C(N)=O)CC2)[nH]n1	22978346	CZTUJQWCYHUJDT-UHFFFAOYSA-N	322.365	0.243	0	40	DCAB	
C[C@@H](Oc1ccc(-n2cnnn2)cc1)C(=O)NC[C@H]1CCCO1	27976238	MQDMIERWMDNWEP-BXUZGUMPSA-N	317.349	0.725	0	40	DCAB	
NC(=O)c1nnn(-c2ccc(NC(=O)c3ccco3)cc2)c1N	33435982	UNUGVMOUSQTZNB-UHFFFAOYSA-N	312.289	0.794	0	40	DCAB	
COC(=O)COc1ccc(NC(=O)c2ccc(=O)[nH]n2)cc1	40535898	HXICYOURZFKKJE-UHFFFAOYSA-N	303.274	0.574	0	40	DCAB	
C[C@@H](Cn1cccn1)NC(=O)[C@@H]1CCCCN1S(C)(=O)=O	42502318	PNGGJRLKWUQPMF-RYUDHWBXSA-N	314.411	0.202	0	40	DCAB	
CC(C)n1nccc1NC(=O)NCC1(C(N)=O)CCOCC1	47362704	YABQMKWXWCCFBN-UHFFFAOYSA-N	309.370	0.868	0	40	DCAB	
COC(=O)CCN(Cc1nc2c(cnn2C)c(=O)[nH]1)CC(C)C	65404194	UXEKBAUHZYORAB-UHFFFAOYSA-N	321.381	0.678	0	40	DCAB	
CC(=O)N1CCN(C(=O)NC[C@@H]2Cc3ccccc3O2)CC1	65440754	DHZGROXLGIYYND-AWEZNQCLSA-N	303.362	0.864	0	40	DCAB	
CN(C)CC(=O)N1CCN(C(=O)/C=C/c2ccccn2)CC1	69771129	OPNXLFZLGAHHTQ-VOTSOKGWSA-N	302.378	0.327	0	40	DCAB	
COc1cccc(CNC(=O)[C@@H](C)NC[C@H]2CN(C)CCO2)c1	69840898	UXPJTAZZBDUODS-CJNGLKHVSA-N	321.421	0.620	0	40	DCAB	
C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)c1cn(-c2ccccc2)nn1	71829609	FLWXLCBMANCBOT-NEPJUHHUSA-N	313.361	0.993	0	40	DCAB	
Cc1cnn(C[C@H]2CCCN2C(=O)[C@H]2CCCN(C(N)=O)C2)c1	71866865	BWUPKFSIMPKOBS-UONOGXRCSA-N	319.409	0.973	0	40	DCAB	
C[C@@](O)(CN1CCO[C@H](Cn2cncn2)C1)c1ccccc1	71876613	DVDMNTXGLFFSEQ-JKSUJKDBSA-N	302.378	0.887	0	40	DCAB	
NC(=O)CN1C(=O)[C@H]2CCCCN2S(=O)(=O)c2ccccc21	72341579	GZMSATGPDWLEIR-LLVKDONJSA-N	323.374	0.062	0	40	DCAB	
CCN(CC)C(=O)CN1CCN(c2nc(C)cc(=O)[nH]2)CC1	72389379	XCFZRDIMOASPQB-UHFFFAOYSA-N	307.398	0.069	0	40	DCAB	
CCCCCCNS(=O)(=O)CCNS(=O)(=O)CC	75106887	UBCNZJLWEPZAGM-UHFFFAOYSA-N	300.446	0.425	0	40	DCAB	
CCc1nc(CS(=O)(=O)c2ncc(CO)n2C)cs1	95463586	XNAVOASRYNCZLA-UHFFFAOYSA-N	301.393	0.905	0	40	DCAB	
COc1ccccc1CNC(=O)Cn1cc(C(=O)O)ccc1=O	95470259	AEVOHQUHVCNNKI-UHFFFAOYSA-N	316.313	0.872	0	40	DCAB	
Cc1nccn1Cc1cccc(CNC(=O)C(C)(CO)CO)c1	95976459	KZVQWFJCROZFLE-UHFFFAOYSA-N	317.389	0.847	0	40	DCAB	
CS(=O)(=O)C[C@@]1(c2ccc(Cl)cc2)OC[C@@H](CO)O1	96531667	ZNKQTLXRUNAXIA-VXGBXAGGSA-N	306.767	0.945	0	40	DCAB	
CCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(OC(=O)CCC)=C1O	100738520	BFXWCTCPRAYDEB-QPUJVOFHSA-N	316.306	0.729	0	40	DCAB	
O=C(CN1CCOCC1)N1CCN(C[C@H]2C[C@H]3C=C[C@H]2C3)CC1	101902910	OEWXFKNALDYIAD-YESZJQIVSA-N	319.449	0.675	0	40	DCAB	
C[C@H]1[C@H](C)CCC[C@H]1NC(=O)NC(=O)CN1CCNC(=O)C1	103438314	SZPATKVSTWQRCM-GRYCIOLGSA-N	310.398	0.069	0	40	DCAB	
CS(=O)(=O)NC1CC2(CCN(C(=O)c3cnccn3)C2)C1	108524651	MJYCXOVAXGWLCC-UHFFFAOYSA-N	310.379	0.021	0	40	DCAB	
CC(=O)N1CCO[C@](C)(C(=O)NC2Cc3ccccc3C2)C1	257205714	BAIFBIKKUQKCTL-KRWDZBQOSA-N	302.374	0.907	0	40	DCAB	
Cc1noc(C)c1CCC(=O)N1CC[C@H]2OCC(=O)N(C)[C@H]2C1	257335678	YLJMXYOTLCCYEF-UONOGXRCSA-N	321.377	0.682	0	40	DCAB	
c1cn2nc(N[C@@H]3CCN(Cc4csnn4)C3)ccc2n1	548022436	PLQHURSXAFUEHG-SNVBAGLBSA-N	301.379	1.267	0	40	DCAB	
COCc1cn([C@@H]2CCN(C(=O)c3cc(C)n(C)n3)C2)nn1	585149635	FLOSJHJVHRUIOL-GFCCVEGCSA-N	304.354	0.554	0	40	DCAB	
CO[C@]1(CCC(N)=O)CCCN(C(=O)/C=C/c2ccnn2C)C1	585288814	ALFYOVPQOWRHHI-APHBUQMISA-N	320.393	0.706	0	40	DCAB	
Cc1cc(N2CCN([C@H](C(=O)O)C3CC3)CC2)n2ncnc2n1	635016083	KTYSYQIYUGYGQW-ZDUSSCGKSA-N	316.365	0.418	0	40	DCAB	
COc1cc(OC)nc(N2CCC[C@H](NS(C)(=O)=O)C2)n1	672163299	CHAQNOFQNYKIDB-VIFPVBQESA-N	316.383	0.012	0	40	DCAB	
Cn1ccc(CN2CCO[C@H](C(=O)N3CCCCC3)C2)cc1=O	1888849971	ZKWVLIZPLNOSRY-HNNXBMFYSA-N	319.405	0.599	0	40	DCAB	
CNC(=O)C[C@H]1C[C@H]2CN(C(=O)c3ncc(Cl)cn3)C[C@H]2O1	2055715672	BYPXUNSKAHCNKF-JMJZKYOTSA-N	324.768	0.496	0	40	DCAB	
CNC(=O)[C@]1(n2cccn2)CCCN(C(=O)c2cccn2C)C1	2055771559	IGJVUUNWJJZLCJ-INIZCTEOSA-N	315.377	0.599	0	40	DCAB	
O=C(CN1CCO[C@H](C(=O)NC2CC2)C1)NCc1ccccc1	2087066577	XCOAZDOZSWXOHY-HNNXBMFYSA-N	317.389	0.282	0	40	DCAB	
COc1ccc(OC)c(S(=O)(=O)NCCCC(=O)O)c1	35686134	BWNJUDHQVZAVDD-UHFFFAOYSA-N	303.336	0.847	0	40	DCAB	
CC(C)CN(CC(N)=O)CC(=O)Nc1sccc1C(N)=O	44898658	NYGDNTUDLFUXSR-UHFFFAOYSA-N	312.395	0.229	0	40	DCAB	
Cc1ccc(N2C[C@H](C(=O)N[C@H]3CCCNC3=O)CC2=O)cc1	58280200	KTIUTCYNRIXJQZ-OCCSQVGLSA-N	315.373	0.743	0	40	DCAB	
CN1N=C(C(=O)N2CCCN(C[C@H]3CCCO3)CC2)CCC1=O	44911281	PRIWVUKZDBEHBM-CYBMUJFWSA-N	322.409	0.308	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N(C)C)cc1	10753218	WJSUQQPNESHWIX-CYBMUJFWSA-N	312.391	0.937	0	40	DCAB	
CCN(CC(=O)NC(C)C)S(=O)(=O)N1CCC[C@H](C)C1	48314923	ONFASUBMJNCCQS-LBPRGKRZSA-N	305.444	0.810	0	40	DCAB	
COc1cc(CCC(=O)N2CCNC(=O)C2)cc(OC)c1OC	12877011	YTIHNMMZYZORAL-UHFFFAOYSA-N	322.361	0.603	0	40	DCAB	
COC(=O)c1cc(NC(=O)C(=O)NCCCO)c(F)cc1F	48601954	TYZRADDCOHSMGI-UHFFFAOYSA-N	316.260	0.189	0	40	DCAB	
NC(=O)Cn1cc(NC(=O)N(C[C@H]2CCOC2)C2CC2)cn1	65437103	XYLKJLQDUSXPKE-SNVBAGLBSA-N	307.354	0.401	0	40	DCAB	
NC(=O)c1ccccc1NC(=O)Cn1nnc2ccccc2c1=O	6659645	YZOFNNLDCCKWMG-UHFFFAOYSA-N	323.312	0.529	0	40	DCAB	
NC(=O)c1cncc(N2CCN(Cc3cccc(O)c3)CC2)n1	80803760	VWOCECWITPQLFK-UHFFFAOYSA-N	313.361	0.603	0	40	DCAB	
COC[C@@](C)(NS(=O)(=O)c1c(C)cc(C)cc1C)C(N)=O	71900697	ZVCCUNSKZRMRSS-CQSZACIVSA-N	314.407	0.781	0	40	DCAB	
O=C(CCN1CCO[C@H](Cn2cncn2)C1)NC1CCCCC1	72268126	TWWNIUMMRYBHOB-HNNXBMFYSA-N	321.425	0.818	0	40	DCAB	
CN(Cc1cccs1)C(=O)COC(=O)c1nccnc1N	24301034	ILSFKROPOBFPPW-UHFFFAOYSA-N	306.347	0.936	0	40	DCAB	
C[C@@H]1CCCN(C(=O)CNC(=O)c2ccc3[nH]nnc3c2)C1	75104629	DMTOTYGHDIYSAW-SNVBAGLBSA-N	301.350	0.946	0	40	DCAB	
CC(=O)N[C@H](C)C(=O)NC[C@@H](Cc1ccc(C)cc1)C(=O)O	89632197	RJJOIOJOGVQKAP-BXUZGUMPSA-N	306.362	0.879	0	40	DCAB	
O=C([C@@H](O)c1ccc(Cl)cc1)N1CC[C@H](c2nn[nH]n2)C1	1548764111	DUHMBAVVQAKQNP-ONGXEEELSA-N	307.741	0.903	0	40	DCAB	
COc1c[nH]c(C(=O)Nc2ccc3c(c2)OCC(=O)N3)cc1=O	524732755	ZPAGRZNIFHUTMY-UHFFFAOYSA-N	315.285	0.967	0	40	DCAB	
O=C1CN(C2CN(c3cc(C(F)(F)F)ncn3)C2)CCN1	1149478813	BAWDXMHHKVYLPJ-UHFFFAOYSA-N	301.272	0.116	0	40	DCAB	
CC(=O)NCC[C@@H]1CCCN1S(=O)(=O)c1cn(C)cn1	72368835	MQUSKVWSHDASFS-NSHDSACASA-N	300.384	0.099	0	40	DCAB	
NC(=O)c1ccccc1OCc1noc(C(=O)NCC2CC2)n1	40288289	ZLLQZTKHBDMILB-UHFFFAOYSA-N	316.317	0.887	0	40	DCAB	
CCCc1nnc(NC(=O)N[C@H]2CCS(=O)(=O)C2)s1	48475529	GLBRFLKQWDELGS-ZETCQYMHSA-N	304.397	0.799	0	40	DCAB	
CCS(=O)(=O)N1C[C@H]2CCN(c3cncnc3)C(=O)[C@H]2C1	253493473	UETPRERGIBCUPW-PWSUYJOCSA-N	310.379	0.111	0	40	DCAB	
Cc1cc(N)cc([C@H]2CN(CC(=O)N3CCOCC3)CCO2)n1	257274988	NNMVRUMZDHRAEM-OAHLLOKOSA-N	320.393	0.204	0	40	DCAB	
Cc1n[nH]c(C)c1CC(=O)N1CCC[C@](O)(CN(C)C)CC1	257318524	VOHCYWHWVNHSSO-MRXNPFEDSA-N	308.426	0.874	0	40	DCAB	
Cc1cc(C[C@@H]2COCCN(C(=O)c3nccn3C)C2)ncn1	257300790	RVRLTHYCWZHNAL-ZDUSSCGKSA-N	315.377	0.850	0	40	DCAB	
Cc1nc(O)cc([C@H]2COCCN2C(=O)c2cccnn2)n1	257339248	ZAYBGGCQHVANLV-GFCCVEGCSA-N	301.306	0.494	0	40	DCAB	
CC[C@@H](NC(=O)N1CCN(c2nncn2C)CC1)C(F)F	656115843	GQAVLPQPSKNELI-SECBINFHSA-N	302.329	0.690	0	40	DCAB	
CC(C)Cc1nnc(NC(=O)N[C@H]2C=CS(=O)(=O)C2)s1	575424562	UAHPFYAEUWUACD-QMMMGPOBSA-N	316.408	1.169	0	40	DCAB	
CCCS(=O)(=O)N1Cc2ccnn2[C@@H](CC(=O)NC)C1	575406743	RRKUFOBKEHCXJM-NSHDSACASA-N	300.384	0.116	0	40	DCAB	
CC(=O)Nc1ccc(NC(=O)C2CC3(C2)NC(=O)NC3=O)cc1	1554503063	CAWLRFTXGUWHLV-UHFFFAOYSA-N	316.317	0.572	0	40	DCAB	
O=CN1CCN(S(=O)(=O)Cc2cccc(Cl)c2)CC1	13649373	VJUJULOYQKVPJV-UHFFFAOYSA-N	302.783	0.944	0	40	DCAB	
Cc1cc(=O)n2c(n1)SC[C@H]2CC(=O)NC[C@H]1CCCO1	14031535	DKVMIDYWKHBMHK-GHMZBOCLSA-N	309.391	0.884	0	40	DCAB	
Cc1ccnc(C(=O)N2CC[C@@]3(COCC(=O)N(C)C3)C2)n1	2037984534	DYNHQEQJCYTGOR-HNNXBMFYSA-N	304.350	0.106	0	40	DCAB	
Cc1noc(C2CN(CC(=O)Nc3ccc(C(N)=O)cc3)C2)n1	49482622	BGZQZUMEUZBQND-UHFFFAOYSA-N	315.333	0.515	0	40	DCAB	
CN1CCN([C@@H]2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1	100917539	JTEMOQTYDSBPCY-GFCCVEGCSA-N	317.345	0.295	0	40	DCAB	
CN(C)c1ncccc1CNC(=O)[C@@H]1CC(=O)N(C2CC2)C1	40525146	PQCICDZBKXASBM-GFCCVEGCSA-N	302.378	0.775	0	40	DCAB	
O=C([C@@H]1COCCO1)N1CCC[C@H]1c1nnc2ccccn12	32821446	VSLLSAMKUSPEKF-RYUDHWBXSA-N	302.334	0.808	0	40	DCAB	
Cc1cc(CN2CCN(S(=O)(=O)c3cccnc3)CC2)on1	52609558	FNGKCPVOYQCHPK-UHFFFAOYSA-N	322.390	0.885	0	40	DCAB	
CCOC(=O)COc1cccc2c(=O)n(CC(N)=O)ccc12	2712202	NHKCSVZDWYUIRA-UHFFFAOYSA-N	304.302	0.429	0	40	DCAB	
COC(=O)c1cc(C(=O)OC)cc(-c2nc(N)nc(N)n2)c1	3843405	HGAKOMNBVNQCNR-UHFFFAOYSA-N	303.278	0.276	0	40	DCAB	biogenic
O=S1(=O)CC[C@H](NS(=O)(=O)c2ccc3c(c2)CCC3)C1	7308510	MMUAYDNBVGQKGK-LBPRGKRZSA-N	315.416	0.641	0	40	DCAB	
CCN(CCC(=O)NC(=O)NC)C[C@@H]1COc2ccccc2O1	12972104	MLWCLDBFASYRMW-GFCCVEGCSA-N	321.377	0.994	0	40	DCAB	
CNC(=O)NC(=O)[C@@H](C)OC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2	18323235	KVBKENKTSXXSDH-VYAPXOCISA-N	324.377	0.705	0	40	DCAB	
O=C1N[C@@]2(CCSC2)C(=O)N1C[C@H](O)COc1ccccc1	24096840	IXUYFPKIRPFBRI-XHDPSFHLSA-N	322.386	0.854	0	40	DCAB	
COCCNC(=O)CCCN(c1ccccc1)S(C)(=O)=O	24606152	STCLOVABZMQVRG-UHFFFAOYSA-N	314.407	0.995	0	40	DCAB	
CNS(=O)(=O)c1cccc(CNC(=O)c2ccncc2)c1	31749214	SYRIMVCVIMACKL-UHFFFAOYSA-N	305.359	0.920	0	40	DCAB	
Cc1ccc(OCCNS(=O)(=O)N2CCOCC2)cc1	32899995	JJZFZJJUFWXMIB-UHFFFAOYSA-N	300.380	0.540	0	40	DCAB	
CN(C)c1ncccc1CNC(=S)NCCN1CCOCC1	36845853	CPKJTHKMSLDLNB-UHFFFAOYSA-N	323.466	0.444	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)NCc1ccccc1Cl	38488393	VSCHANUIAPPNFS-UHFFFAOYSA-N	307.737	0.884	0	40	DCAB	
CS(=O)(=O)Nc1cccc(CNC(=O)c2ccc(=O)[nH]n2)c1	40487786	KSSAARXJOFZNIU-UHFFFAOYSA-N	322.346	0.071	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H](C(=O)NCCc2cccnc2)C1	40522364	NQYJLTBUWBNGQD-CYBMUJFWSA-N	311.407	0.412	0	40	DCAB	
CC(C)Oc1ccc(C(=O)NC2CCN(CC(N)=O)CC2)cn1	43008281	ZSSIZRALAMLDAG-UHFFFAOYSA-N	320.393	0.548	0	40	DCAB	
O=C(NCc1nnc2n1CCC2)[C@@H]1CC(=O)N(CC2CC2)C1	46329940	MYSPTBDZKGYANI-LLVKDONJSA-N	303.366	0.099	0	40	DCAB	
COC[C@@H](C)NC(=O)COc1cccc(S(C)(=O)=O)c1	47364672	XSVZRVXHWYIJMP-SNVBAGLBSA-N	301.364	0.620	0	40	DCAB	
CC(C)C(=O)N1CCC[C@H](C(=O)NCCNc2cnccn2)C1	48354598	UZCFXMSPFXQNOX-ZDUSSCGKSA-N	319.409	0.899	0	40	DCAB	
Cc1nnc(NC(=O)N[C@@H]2CCCN(S(C)(=O)=O)C2)s1	49338417	XUNQXDNEFQOZHI-MRVPVSSYSA-N	319.412	0.392	0	40	DCAB	
Cc1cccc(C)c1OC[C@H](O)CNc1ccc2nnnn2n1	60081923	BKESRZXKESPMRZ-GFCCVEGCSA-N	314.349	0.988	0	40	DCAB	
COc1ncccc1CNC(=O)N1CCC[C@H](NC(C)=O)C1	65411669	LPMYJILPPNJQER-ZDUSSCGKSA-N	306.366	0.900	0	40	DCAB	
CC(C)C[C@@H](NC(=O)Cn1nc2c(cc1=O)CCCC2)C(=O)O	71328864	MVCOXKYLMOQRCV-CYBMUJFWSA-N	321.377	0.738	0	40	DCAB	
Cc1csc(N2CCN(c3ccc4nnnn4n3)C[C@@H]2C)n1	71859483	BZURWOJDZXRMTL-JTQLQIEISA-N	316.394	0.999	0	40	DCAB	
CC(C)c1nc2n(n1)C[C@H](NC[C@@H](O)Cn1cccn1)CC2	71877604	HAZHRLVMZBKMDT-CHWSQXEVSA-N	304.398	0.564	0	40	DCAB	
COC(=O)C1=C2C(=O)N[C@@H](C)CN2C(=O)N[C@@H]1c1ccccc1	72238859	RWSCTWGDAJEWOA-JOYOIKCWSA-N	315.329	0.698	0	40	DCAB	
CN(C)c1ccc(C(=O)N2CCN([C@@H]3CCC[C@@H]3O)CC2)nn1	72269905	IFNGWQLIRITOQJ-KGLIPLIRSA-N	319.409	0.214	0	40	DCAB	
Cc1cn2c(n1)CC[C@@H](NC(=O)COCc1nc(C)no1)C2	72284665	AABVMYVYVSAMOJ-LLVKDONJSA-N	305.338	0.531	0	40	DCAB	
CCN(CCNC(=O)N1CCN(c2cnn(C)c2)CC1)C1CC1	74872290	CBYHKETUZGTPER-UHFFFAOYSA-N	320.441	0.736	0	40	DCAB	
CCc1nc2n(n1)C[C@H](NCC(=O)Nc1cc(C)nn1C)CC2	75603590	HCWUJPXZJYXABE-LLVKDONJSA-N	317.397	0.426	0	40	DCAB	
O=C1NC[C@H](C(=O)NCc2ccc(N3CCCCC3)nc2)N1	89794230	QQMRBFOLKORARC-GFCCVEGCSA-N	303.366	0.370	0	40	DCAB	
C[C@@H](NC(=O)c1cccc(Cn2cccn2)c1)c1n[nH]c(=O)[nH]1	91757302	TVXNOHZNBVJFTO-SNVBAGLBSA-N	312.333	0.834	0	40	DCAB	
C[C@H](NC(=O)c1cccn2c(=O)[nH]nc12)C(=O)N1CCCCC1	95456877	OZZYAAUTKPIPCN-JTQLQIEISA-N	317.349	0.153	0	40	DCAB	
C[C@@H]1C(=O)NC[C@H]2CN(S(=O)(=O)c3ccc(F)cc3)C[C@H]21	96043657	YCCQBSOCGOUPBD-KWBADKCTSA-N	312.366	0.828	0	40	DCAB	
CCS(=O)(=O)N1CCn2c(Cn3cncn3)cnc2[C@H]1C	96087596	MLADCVBRPJUBRD-SNVBAGLBSA-N	310.383	0.249	0	40	DCAB	
CO[C@@H]1COC2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)C1	96158789	CPBABBFMGMXVIO-NSHDSACASA-N	315.395	0.379	0	40	DCAB	
CS(=O)(=O)N1C[C@@H]2C[C@H](CC(=O)N3CCCC3)O[C@@H]2C1	96216152	NHPMDSNQEZFUCW-QJPTWQEYSA-N	302.396	0.048	0	40	DCAB	
Cc1cc(F)ccc1S(=O)(=O)N1CC[C@@H](S(C)(=O)=O)C1	96365201	ZQXOCWPUYBSRML-LLVKDONJSA-N	321.395	0.942	0	40	DCAB	
CCCn1nc(C(=O)N[C@H]2CCc3nccn3C2)ccc1=O	97197595	KAUIICNQQHIWEY-NSHDSACASA-N	301.350	0.595	0	40	DCAB	
CC(=O)Nc1ncc(S(=O)(=O)N2CCC(O)CC2)s1	223811716	VNOMJRWGFSTZIP-UHFFFAOYSA-N	305.381	0.247	0	40	DCAB	
Cc1nnsc1C(=O)NCc1nccc(N2CCOCC2)n1	224170446	QWGILVXCVJVCIR-UHFFFAOYSA-N	320.378	0.403	0	40	DCAB	
COCCNC(=O)[C@H](c1ccccc1)N(C)S(C)(=O)=O	225199472	VSNQWZODIGBENQ-LBPRGKRZSA-N	300.380	0.382	0	40	DCAB	
CCOC(=O)[C@]1(CC)N[C@H](c2ccco2)[C@@H]2C(=O)N(C)C(=O)[C@H]21	245229784	FNQXFFKVMKUUJD-AZKPJATDSA-N	320.345	0.867	0	40	DCAB	
COc1ccccc1CCNC(=O)[C@H]1CN(C(C)=O)CCN1	257210389	BUKMYEAIPGIYAN-CQSZACIVSA-N	305.378	0.174	0	40	DCAB	
Cc1ccnc([C@@H]2CN(S(=O)(=O)c3cn[nH]c3)CCO2)n1	257215380	CPWHQFPLXHTXDA-NSHDSACASA-N	309.351	0.270	0	40	DCAB	
CNC(=O)[C@@]1(C)CN(C(=O)CCc2cc(Cl)no2)CCO1	257302891	SEVXFQUBYTYBIS-CYBMUJFWSA-N	315.757	0.624	0	40	DCAB	
Cc1cn(C)c([C@@H]2CN(S(=O)(=O)c3cn[nH]c3)CCO2)n1	257305827	SRRZKVZEVUDJRM-NSHDSACASA-N	311.367	0.214	0	40	DCAB	
Cc1nc[nH]c1CN1CCOC[C@H](Cc2cc(O)ncn2)C1	257320610	VXOKNYGNAWGSGT-GFCCVEGCSA-N	303.366	0.905	0	40	DCAB	
Cc1nccc(C(=O)N2CCO[C@@H](c3cc(O)nc(C)n3)C2)n1	257341484	ZKNUWCWTQIWTNB-CYBMUJFWSA-N	315.333	0.803	0	40	DCAB	
CN(C)C(=O)c1cnn2c([C@@H]3CCCCN3CCO)ccnc12	257343515	ZTIBNHKOJWRHJW-ZDUSSCGKSA-N	317.393	0.950	0	40	DCAB	
COC[C@@H](C)NC(=O)CN(Cc1ccccc1)S(C)(=O)=O	408623457	QZSPKIRSGUKXRP-GFCCVEGCSA-N	314.407	0.599	0	40	DCAB	
COC[C@@]1(CC(N)=O)CCCN1C(=O)CCn1ccnc1C	585276630	GSUSHQUDIKUMPP-HNNXBMFYSA-N	308.382	0.465	0	40	DCAB	
Cc1cc(C(=O)NCC2(OCCO)CCSCC2)no1	828765422	OAMNOVRNHFOMAR-UHFFFAOYSA-N	300.380	0.988	0	40	DCAB	
CCCCCn1c(=O)c(CN2CCOCC2)c(N)n(C)c1=O	1554502995	AGCPKYXQYULGGK-UHFFFAOYSA-N	310.398	0.152	0	40	DCAB	
COC[C@@H](CC(=O)OC)N(Cc1ccccc1)C[C@H](O)CO	1565504829	ORBOKECWCXMGMO-CABCVRRESA-N	311.378	0.420	0	40	DCAB	
CC(=O)N1CCc2ccccc2[C@H]1c1c(O)[nH]c(=O)[nH]c1=O	488973	RLKBEJZZQHRXGR-LBPRGKRZSA-N	301.302	0.263	0	40	DCAB	biogenic
CC(C)[C@@H](NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)C(N)=O	1575991	VWFAPOLWIVOQOP-DGCLKSJQSA-N	321.377	0.927	0	40	DCAB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)O)cc1	2455246	FUBAFUGQTVAQJR-UHFFFAOYSA-N	317.363	0.668	0	40	DCAB	
Cc1ccc(S(=O)(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1	4131872	SOIVJCZJBAEVQT-LLVKDONJSA-N	303.405	0.803	0	40	DCAB	
COC(=O)c1sccc1NC(=O)CSc1nnnn1C	5748909	OURVZNILQSDJAD-UHFFFAOYSA-N	313.364	0.789	0	40	DCAB	
COCCNC(=O)CSc1nnc(-c2ccc(C)cc2)n1N	6057954	WKWMUFAZXYTDBG-UHFFFAOYSA-N	321.406	0.822	0	40	DCAB	
O=C([C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(CO)nn1)N1CCCC1	8300143	FRNGFZPMTOPYCV-YUELXQCFSA-N	319.409	0.103	0	40	DCAB	biogenic,in-vitro
COCCNC(=O)C(=O)N[C@H]1C(=O)N(C(C)C)c2ccccc21	9305147	XKDHXFFXJFCGEG-CYBMUJFWSA-N	319.361	0.362	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1cn2cc(Cl)ccc2n1	12324074	CLDAJOSWOFCDIW-SECBINFHSA-N	313.766	0.905	0	40	DCAB	
CNC(=O)NC(=O)CN1C(=O)N[C@](C)(c2ccc(F)cc2)C1=O	16455465	DQUBRHOZCNTEDD-CQSZACIVSA-N	322.296	0.048	0	40	DCAB	
CNC(=O)[C@H]1CN(C(=O)[C@H](C)n2cccn2)c2ccccc2O1	28488920	VKBQEXNAAWCKLA-SMDDNHRTSA-N	314.345	0.984	0	40	DCAB	
COc1ncccc1CNC(=O)c1ccc(-n2cnnn2)cc1	30306406	MGELQXBCBNVHJM-UHFFFAOYSA-N	310.317	0.996	0	40	DCAB	
COCCNC(=S)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	36579847	MKSDTKWEEMIEGJ-NEPJUHHUSA-N	307.419	0.788	0	40	DCAB	
NC(=O)[C@@H]1Cc2ccccc2CN1CCC(=O)N1CCOCC1	44979742	YIXMKRIAEYQXKN-HNNXBMFYSA-N	317.389	0.148	0	40	DCAB	
C[C@@H](OCc1ccccc1)C(=O)NCC1(C(N)=O)CCOCC1	52744810	IJKNDRSVVPEWQL-CYBMUJFWSA-N	320.389	0.990	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=O)CNc2ccccc2F)CC1	53781221	VSZYEBJFNKYVAI-UHFFFAOYSA-N	315.370	0.341	0	40	DCAB	
O=C(N[C@H]1CCSC1=O)C1CN(C(=O)c2cccs2)C1	62022613	QHNSYHJGFXROBU-VIFPVBQESA-N	310.400	0.968	0	40	DCAB	
CC(=O)N1CCN(CCNC(=O)c2cc(CC(C)C)n[nH]2)CC1	65446739	LUZYKPPHCVCJPA-UHFFFAOYSA-N	321.425	0.502	0	40	DCAB	
Cc1nc(C)c(CC(=O)N2CCN3CCCC[C@H]3C2)c(=O)[nH]1	71839785	ARXPYBAQEWYYPB-ZDUSSCGKSA-N	304.394	0.626	0	40	DCAB	
Nc1nc(Cl)cc(N2CCC(CS(N)(=O)=O)CC2)n1	71899626	OHPZUBDMLSGDRL-UHFFFAOYSA-N	305.791	0.217	0	40	DCAB	
CC[C@H]1CN(CC(=O)Nc2cccnc2)CCN1C[C@@H](C)O	72279816	WDKJUTQEDDIQNB-HIFRSBDPSA-N	306.410	0.797	0	40	DCAB	
CCc1noc(CN2CCC[C@@H]([C@@]3(C)NC(=O)N(C)C3=O)C2)n1	76058747	DKSFSXHWJAYWIM-MEBBXXQBSA-N	321.381	0.784	0	40	DCAB	
CCOC(=O)c1cnn2ccc(NC(=O)c3cn(C)nn3)cc12	85471553	RQMMGWQKIUODCW-UHFFFAOYSA-N	314.305	0.892	0	40	DCAB	
Cn1cnc(S(=O)(=O)NC[C@@]2(O)CCOc3ccccc32)c1	96026010	GVOYKOAXYVXOKF-AWEZNQCLSA-N	323.374	0.369	0	40	DCAB	
O=C(c1ccccn1)N1CC[C@H]2[C@H]1CCN2S(=O)(=O)C1CC1	96055824	BUFUBIMPWCCMBP-KGLIPLIRSA-N	321.402	0.863	0	40	DCAB	
Cn1cc(CN2CCO[C@@H]3C[C@@H](C(=O)NCC4CC4)C[C@H]32)cn1	96056699	SRMYYVCQTPAHNZ-ARFHVFGLSA-N	318.421	0.926	0	40	DCAB	
CS(=O)(=O)N1C[C@@H]2CN(C(=O)c3ccsc3)C[C@@H]2C1	96161788	ALLATLSHTZRJFV-PHIMTYICSA-N	300.405	0.712	0	40	DCAB	
Cc1nnc2n1C[C@H](NC(=O)CCOC[C@@H]1CCCO1)CC2	97198401	VQKNMFLUSWFVAJ-OLZOCXBDSA-N	308.382	0.603	0	40	DCAB	
CCOC(=O)[C@H](N)CS[C@@H]1CC(=O)N(c2ccccc2)C1=O	97466811	PUEJXRMYHGJBIJ-VXGBXAGGSA-N	322.386	0.942	0	40	DCAB	
C[C@@H](NC(=O)CCn1ccc(=O)[nH]c1=O)[C@@H]1C[C@@H]2CC[C@@H]1C2	101241370	USKHDVXOKRLKAH-LPWJVIDDSA-N	305.378	0.868	0	40	DCAB	
O=C(COc1ccccc1)NN1C(=O)[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C1=O	104132189	AMNGUFLBATWEBG-AUZPSNTRSA-N	314.297	0.035	0	40	DCAB	
O=C(O)c1cc(S(=O)(=O)Nc2nnc[nH]2)ccc1Cl	111002789	LEUHOTVPWNZRHQ-UHFFFAOYSA-N	302.699	0.957	0	40	DCAB	
Cn1nc(C(=O)N2CCC[C@H](Oc3cccnn3)C2)ccc1=O	225451870	BEDGLDKCZKJVNQ-NSHDSACASA-N	315.333	0.254	0	40	DCAB	
CCC[C@H](O)C[C@@H]1C[C@H](O)/C=C/[C@H](O)[C@@H](O)C(C)(C)C(=O)O1	253390054	SGGHIPLOACRCAZ-JGOJZHASSA-N	316.394	0.518	0	40	DCAB	biogenic,in-vitro
CN(C)c1ncc(C(=O)N2CCOC[C@H]2c2ccn[nH]2)cn1	257253569	JZKJFKKVQVJUMJ-LBPRGKRZSA-N	302.338	0.479	0	40	DCAB	
CC(C)N1[C@H]2CN(C)C[C@H]2N(C)c2ncccc2S1(=O)=O	306129337	IAXPHILLESAWGJ-NEPJUHHUSA-N	310.423	0.613	0	40	DCAB	
C[C@H]1CN(CC(=O)N2CCc3sccc3C2)S(=O)(=O)C1	332186937	AALMXLBSXBYAES-JTQLQIEISA-N	314.432	0.914	0	40	DCAB	
O=C1CC[C@@H](CC(=O)NS(=O)(=O)[C@H]2C[C@@H]3CC[C@H]2C3)CN1	408502852	TWFFTPREIQCGOC-RHYQMDGZSA-N	314.407	0.537	0	40	DCAB	
CCN1CCO[C@@H]2CN(C(=O)Cc3ccn(C)n3)CC[C@@H]2C1	585108009	UXPZPISIEHHKOB-UKRRQHHQSA-N	306.410	0.532	0	40	DCAB	
O=C(CN1CCC[C@@H](NC(=O)C2CC2)C1)NC[C@@H]1CCCO1	1417901019	AUWPNLSTRBHSGZ-KGLIPLIRSA-N	309.410	0.272	0	40	DCAB	
CC(C)(C)OC(=O)N1C[C@H](N)C2(CCS(=O)(=O)CC2)C1	1535545212	QGLJPYRZXUVWTI-JTQLQIEISA-N	304.412	0.759	0	40	DCAB	
CS(=O)(=O)N1CCO[C@@H]2CN(C(=O)Cc3ccccc3)C[C@H]21	1565542087	LFDAPBASQKOEMM-ZIAGYGMSSA-N	324.402	0.100	0	40	DCAB	
O=C(NCc1ccc2c(c1)OCO2)N1CC(n2nccn2)C1	1775967595	XKSHHHZCYOIHIN-UHFFFAOYSA-N	301.306	0.773	0	40	DCAB	
O=C(CN1C(=O)CCC1=O)N1CC(COc2cccnc2)C1	1775969387	OGPGBEMIGNMKCC-UHFFFAOYSA-N	303.318	0.068	0	40	DCAB	
CN(C)S(=O)(=O)N1CCC(Oc2ncc(Cl)cn2)CC1	1888870047	CDGCULZWQRJBIA-UHFFFAOYSA-N	320.802	0.780	0	40	DCAB	
O=C(CN1C(=O)CCC1=O)N1CCc2nc3ncccc3cc2C1	1889927933	NRSKJZLOOSKRER-UHFFFAOYSA-N	324.340	0.664	0	40	DCAB	
CN1CCCC[C@@]2(CN(C(=O)c3cnn(C)c3)CCO2)C1=O	2037985127	YKTXRXVVNJDXMY-OAHLLOKOSA-N	306.366	0.274	0	40	DCAB	
CN(C)C(=O)C1(n2cccn2)CCN(c2ncccn2)CC1	2055772230	KSFJZIZJKBLHBC-UHFFFAOYSA-N	300.366	0.757	0	40	DCAB	
O=C(NC[C@@H]1Cc2ccccc2O1)N[C@H]1CCS(=O)(=O)C1	47594980	OPGXQRKGEGHZBQ-RYUDHWBXSA-N	310.375	0.476	0	40	DCAB	
FC(F)c1nnc2ccc(N3CCC[C@H](c4nnn[nH]4)C3)nn12	97147822	ZJRRNWUMCLAUFE-ZETCQYMHSA-N	321.295	0.959	0	40	DCAB	
COCCn1nc(C(=O)NCCN2CCCC[C@H]2C)ccc1=O	44940195	KTKFDYDBAMNOMY-CYBMUJFWSA-N	322.409	0.494	0	40	DCAB	
C[C@@H]1COCCN1C(=O)C1=NN(c2ccccc2)[C@@H](C(N)=O)C1	44912274	ZPQGUYDSTHOOCH-BXUZGUMPSA-N	316.361	0.354	0	40	DCAB	
C[C@@H]1CCCCN1S(=O)(=O)N[C@H](C(N)=O)c1ccccc1	45799252	SNUKNPQDMMFTGL-YPMHNXCESA-N	311.407	0.922	0	40	DCAB	
COC(=O)c1ccn(CSc2nnc(C(F)F)n2N)n1	2554080	YABKWAWBXJVBHE-UHFFFAOYSA-N	304.282	0.662	0	40	DCAB	
C[C@H](OC(=O)c1ccc(=O)n(Cc2ccccc2)n1)C(N)=O	2647563	ULHBGDPEZFQJMA-JTQLQIEISA-N	301.302	0.322	0	40	DCAB	
COC(=O)[C@@H]1CCCCN1C(=O)[C@@H](C)NC(=O)c1ccoc1	50607343	SXEUBIDBOJOIIA-PWSUYJOCSA-N	308.334	0.952	0	40	DCAB	
COC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1c(F)cccc1F	3307263	YBVGHGWAZZTNTF-SNVBAGLBSA-N	312.272	0.469	0	40	DCAB	
CCN1CCC[C@H]1CNS(=O)(=O)N1C[C@H](C)O[C@H](C)C1	48326362	SBNHFUFYZHDHQL-XQQFMLRXSA-N	305.444	0.414	0	40	DCAB	
COc1cccc(NC(=O)C[C@@H]2SC(NC(=N)N)=NC2=O)c1	13637707	NSEYZXSICTYYRE-VIFPVBQESA-N	321.362	0.505	0	40	DCAB	
CCN1CCN(CCNC(=O)c2cc(CC(C)C)n[nH]2)CC1	65443418	FQHAWFRZQVSGAK-UHFFFAOYSA-N	307.442	0.976	0	40	DCAB	
Cn1cc(C(=O)NCC2CCN(C(=O)NC3CC3)CC2)cn1	65591469	CAEOTFLRGQJBNB-UHFFFAOYSA-N	305.382	0.734	0	40	DCAB	
Cn1cc(C(=O)C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cn1	72233728	GYAKMKASHQSWKE-UHFFFAOYSA-N	322.365	0.682	0	40	DCAB	
O=C1N=C(O)[C@@](O)(c2c(O)n[nH]c2-c2ccccc2)C(=O)N1	9694455	WFLZCKIXAJJVTB-UHFFFAOYSA-N	302.246	0.176	0	40	DCAB	
COCCc1noc(CN[C@H]2CCCN(c3cccnn3)C2)n1	69740524	JAOPJYCLBDDRGC-LBPRGKRZSA-N	318.381	0.807	0	40	DCAB	
COC(=O)N1CCC[C@@H](NC(=O)N[C@@H]2CCN(C(C)C)C2)C1	69923800	MFINMSJDDOZXDT-CHWSQXEVSA-N	312.414	0.999	0	40	DCAB	
COC(=O)[C@H](C)OC(=O)CN1C(=O)CCOc2ccccc21	84098774	PBZRIJNOLSQVIS-JTQLQIEISA-N	307.302	0.907	0	40	DCAB	
CCCc1n[nH]c([C@H]2CN(C(=O)CCn3ccnn3)CCO2)n1	76046094	VNVBPODGKOIDDL-LLVKDONJSA-N	319.369	0.339	0	40	DCAB	
CNC(=O)[C@@]1(C)CN(S(=O)(=O)c2ccc(C)cc2)CCO1	72379498	DIPUALLPJHBHMD-CQSZACIVSA-N	312.391	0.521	0	40	DCAB	
CN(C)c1ccc(O[C@H]2CCN(C(=O)c3cnccn3)C2)nn1	225446046	PISBLOHVVIMDBN-NSHDSACASA-N	314.349	0.626	0	40	DCAB	
CN1C(=O)CO[C@H](C(=O)N2CCOCC2)[C@H]1c1ccc(F)cc1	96181703	HTBAQCSMBNAMKE-CABCVRRESA-N	322.336	0.583	0	40	DCAB	
O=C(NCc1nccc(N2CCOCC2)n1)c1cnccn1	96120880	PYFYJNJUQLAWNU-UHFFFAOYSA-N	300.322	0.033	0	40	DCAB	
CCc1cccc(S(=O)(=O)NCCN2CCN(C)CC2)c1	97105678	SYMAUDHQRLUKRM-UHFFFAOYSA-N	311.451	0.775	0	40	DCAB	
COCCN1C(=O)C[C@H]2[C@H]1CCN2C(=O)c1cccc(C)n1	96183858	XFNWNITWUNHCNR-KGLIPLIRSA-N	303.362	0.852	0	40	DCAB	
Cc1ccnc(O[C@H]2CCOC3(C2)CN(S(C)(=O)=O)C3)n1	253479577	RFOKSXKSSXNEAU-NSHDSACASA-N	313.379	0.357	0	40	DCAB	
CN(C)C(=O)[C@@H]1CN(C(=O)COc2ccccc2)CCN1C	257289205	PXNARAXPNUQIBT-AWEZNQCLSA-N	305.378	0.296	0	40	DCAB	
CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)c1nccc2ccccc12	257222681	DUHZMWOYJDYOQH-KGLIPLIRSA-N	312.373	0.641	0	40	DCAB	
Cc1ccc(CN2CCO[C@@](C)(C(=O)N3CCOCC3)C2)cn1	257221896	DQZSLZRXFMBMSH-QGZVFWFLSA-N	319.405	0.840	0	40	DCAB	
Cc1cn(C)c([C@H]2CN(S(=O)(=O)c3cn[nH]c3)CCO2)n1	257305826	SRRZKVZEVUDJRM-LLVKDONJSA-N	311.367	0.214	0	40	DCAB	
O=C(NCCOCCN1C(=O)CCC1=O)OCc1cccnc1	575620538	UGZXKXDQVAKYEL-UHFFFAOYSA-N	321.333	0.473	0	40	DCAB	
C[C@H]1CCc2nc(NC(=O)CNS(C)(=O)=O)sc2C1	49032380	FZJWOKWNLFIQQD-ZETCQYMHSA-N	303.409	0.756	0	40	DCAB	
COC(=O)CNc1cc(N2CCCS2(=O)=O)ccc1F	49236416	VSYGLYSZLMIJAZ-UHFFFAOYSA-N	302.327	0.951	0	40	DCAB	
COc1cc(NC(=O)C2CCN(S(C)(=O)=O)CC2)ncn1	75166452	MJFRLEGBOXVILA-UHFFFAOYSA-N	314.367	0.095	0	40	DCAB	
CC(C)(CNC(=O)CCNC(=O)c1ccco1)N1CCOCC1	40459626	OFSWKCYEFCWINN-UHFFFAOYSA-N	323.393	0.627	0	40	DCAB	
COc1ccc(CNC(=O)[C@@H](C)OC(=O)[C@@H](C)NC(C)=O)cc1	40456754	BDPSMDWITVPGRC-GHMZBOCLSA-N	322.361	0.768	0	40	DCAB	
CC(C)(C)c1cn(C[C@H]2OC[C@H](O)[C@H]2NCc2ncc[nH]2)nn1	1549161852	NZRBUZLTJFXQJJ-MISXGVKJSA-N	320.397	0.217	0	40	DCAB	
CCNC(=O)CN(C)S(=O)(=O)c1cc(C)ccc1OC	16681661	VNSBJRHWPXRUJX-UHFFFAOYSA-N	300.380	0.760	0	40	DCAB	
COCCn1nc(C(=O)NCCc2cccs2)ccc1=O	22505225	RFMYZYQSFDQKLZ-UHFFFAOYSA-N	307.375	0.924	0	40	DCAB	
C[C@@H]1Cc2ccccc2N1C(=O)COC(=O)C1=NNC(=O)CC1	4349096	QJTBPQZHXXWNNQ-SNVBAGLBSA-N	315.329	0.773	0	40	DCAB	
C[C@@H]1CN(CCOc2ccc(S(N)(=O)=O)cc2)CCO1	28125593	BJDOFLPSOXXUDK-LLVKDONJSA-N	300.380	0.434	0	40	DCAB	
Cn1cc(-c2ncnc3c2CN(C(=O)c2ncn(C)n2)CC3)cn1	1565556274	AQEZISWYJRIRBF-UHFFFAOYSA-N	324.348	0.204	0	40	DCAB	
Nc1nc(SCC(=O)Nc2nonc2-n2cccc2)n[nH]1	12360571	OSESTHZTLOIFHO-UHFFFAOYSA-N	306.311	0.291	0	40	DCAB	
CNC(=O)[C@@]1(Nc2cccc(F)c2)CCN(C(=O)CCOC)C1	2055746466	JMTXDCLMJPQMNX-MRXNPFEDSA-N	323.368	0.991	0	40	DCAB	
CS(=O)(=O)CCC(=O)N1C[C@H]2CC[C@H]1[C@@H]2OCC1CC1	2055739070	KAIYBBDHDGTFQN-MBNYWOFBSA-N	301.408	0.837	0	40	DCAB	
CC(=O)Nc1nc(C(=O)N[C@@]2(C)CCS(=O)(=O)C2)cs1	30719619	DYTJGIDORPEGET-NSHDSACASA-N	317.392	0.409	0	40	DCAB	
Cc1cc(=O)n2ncnc2n1C[C@H](O)COc1ccccc1	40498014	VWENJBNMBQLGMZ-LBPRGKRZSA-N	300.318	0.639	0	40	DCAB	
Cn1nc(C(=O)NCCCN2CCOCC2)cc1C(F)(F)F	20601880	UHFRZEBCOOEQHR-UHFFFAOYSA-N	320.315	0.891	0	40	DCAB	
C[C@@H]1C[C@H]1CNC(=O)C1CCN(c2ccc3nnnn3n2)CC1	32390186	WRXWFVUPIRNOOL-PWSUYJOCSA-N	315.381	0.508	0	40	DCAB	
CCCCN(C)S(=O)(=O)NCCNC(=O)c1ccco1	32825692	PJXWHCIUNSUFFO-UHFFFAOYSA-N	303.384	0.576	0	40	DCAB	
CN1CCN(C(=O)Cn2cccnc2=O)[C@H](c2ccccc2)C1	32941312	QUUPBVUBGKGNMI-HNNXBMFYSA-N	312.373	0.759	0	40	DCAB	
O=C(c1cnc2n(c1=O)CCS2)N1CCO[C@@H]2CCC[C@@H]21	53379148	GFLLEJBRMYQXGE-WDEREUQCSA-N	307.375	0.743	0	40	DCAB	
O=c1c2ccccc2nnn1Cn1nnc2ccccc2c1=O	6560633	MYXHLAKIVOYAKC-UHFFFAOYSA-N	306.285	0.402	0	40	DCAB	
CSc1nc(N)c(NS(=O)(=O)c2ccccc2)c(=O)[nH]1	8651776	UCDHNLNCPDSTDQ-UHFFFAOYSA-N	312.376	0.875	0	40	DCAB	
Cc1ccc(F)cc1NS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O	20030502	HDJNWVRXQOEXPQ-UHFFFAOYSA-N	313.310	0.620	0	40	DCAB	
COCCNC(=O)CN(C)S(=O)(=O)Cc1ccc(F)cc1	25370982	WNEYDXJDEHFOBB-UHFFFAOYSA-N	318.370	0.350	0	40	DCAB	
NC(=O)[C@@H]1CC(C(=O)NC[C@H]2CCCO2)=NN1c1ccccc1	29403500	CQJGCAAYRGYTTQ-OCCSQVGLSA-N	316.361	0.402	0	40	DCAB	
CN(CCCNC(=O)[C@]1(C)CC1(Cl)Cl)S(C)(=O)=O	32915127	AMNNNYMACMJTHN-VIFPVBQESA-N	317.238	0.968	0	40	DCAB	
O=C(Nn1ccc2c(nnc3ccnn32)c1=O)c1ccccc1	40388098	PUTGZLDBGITYIC-UHFFFAOYSA-N	306.285	0.823	0	40	DCAB	
Cn1ccc(C(=O)NCc2cccnc2-n2cncn2)cc1=O	44943158	SMUYQOPDPPIRJQ-UHFFFAOYSA-N	310.317	0.291	0	40	DCAB	
C[C@@H](CNC(=O)Cn1ccccc1=O)N1C[C@@H](C)O[C@H](C)C1	47494422	BGYWMPQCKDNNIW-BFHYXJOUSA-N	307.394	0.462	0	40	DCAB	
Cn1cnnc1S(=O)(=O)CC(=O)N1CCCc2ccccc21	47622184	HPCJYGMFDNUXRI-UHFFFAOYSA-N	320.374	0.568	0	40	DCAB	
Cc1cc(C)n2nc(C(=O)NCCCN3CCCC3)nc2n1	48355636	YRLLSBDOPPGDQH-UHFFFAOYSA-N	302.382	0.957	0	40	DCAB	
CCOc1ccc(C(=O)NCC2(C(N)=O)CCOCC2)cn1	52745321	XVXLVNNQYCAAKZ-UHFFFAOYSA-N	307.350	0.492	0	40	DCAB	
CC(C)(C)NC(=O)CN1C(=O)c2ccccc2CS1(=O)=O	58290117	ZTYVOKFXMPFEJT-UHFFFAOYSA-N	310.375	0.887	0	40	DCAB	
CNC(=O)CCc1nc2cc(S(=O)(=O)N(C)C)ccc2n1C	58324232	UGMVPNJXQOADAU-UHFFFAOYSA-N	324.406	0.502	0	40	DCAB	
NC(=O)[C@H](CNC(=O)c1cnns1)Cc1ccc(F)cc1	65462510	VGXNPORHGIXNIP-VIFPVBQESA-N	308.338	0.751	0	40	DCAB	
CCCn1nnnc1CN1CCc2ncnc(N(C)C)c2C1	65540499	POXHNYDALONXBS-UHFFFAOYSA-N	302.386	0.497	0	40	DCAB	
CCNC(=O)CN1CCN(CC[S@](=O)c2ccccc2)CC1	69433321	HURBWPNVUUCOPJ-JOCHJYFZSA-N	323.462	0.548	0	40	DCAB	
Cc1cnn(C[C@@H]2CN(Cc3nnnn3C3CC3)CCO2)c1	69445515	POJFLAJQZGZQMN-ZDUSSCGKSA-N	303.370	0.414	0	40	DCAB	
Cc1cnn(C[C@H]2CCCN2C(=O)C2=NN(C)C(=O)CC2)c1	71869709	MBKQWTQJCMOSCD-GFCCVEGCSA-N	303.366	0.791	0	40	DCAB	
CCN1CCO[C@H](CNCc2ccc(S(C)(=O)=O)cc2)C1	71880815	WBSNEWLXUIZCMM-CQSZACIVSA-N	312.435	0.900	0	40	DCAB	
O=S(=O)(CCNC[C@@H]1CNc2ccnn2C1)c1ccccc1	71888656	TTXZXMNPSIQQPR-CYBMUJFWSA-N	320.418	0.988	0	40	DCAB	
O=C([C@H]1COCCO1)N(CCN1CCOCC1)c1ccccc1	72069148	VAROMFQOBIWHMN-MRXNPFEDSA-N	320.389	0.767	0	40	DCAB	
COC[C@H](C)NC(=O)NCC(=O)N1CCc2ccccc2C1	72083769	WDIJJWHOLVRQQA-LBPRGKRZSA-N	305.378	0.905	0	40	DCAB	
Cn1c(=O)[nH]c(=O)c2[nH]c(CNc3ccccc3C(=O)O)nc21	89741532	GKBJAFCEQYXHJU-UHFFFAOYSA-N	315.289	0.260	0	40	DCAB	
C[C@@H](CNC(=O)Nc1ccc2c(c1)OCCO2)S(N)(=O)=O	95453715	XYRXKXBEPAIJHO-QMMMGPOBSA-N	315.351	0.256	0	40	DCAB	
Cc1nn2c(nc1=O)-c1ccccc1N[C@]2(CC(=O)O)C(=O)O	95944236	ZXOPMLAADYPQSJ-AWEZNQCLSA-N	316.273	0.251	0	40	DCAB	
Cn1nnnc1COc1ccc(C(=O)N2CCSCC2)cc1	96192605	FNTNUCICXHONKF-UHFFFAOYSA-N	319.390	0.978	0	40	DCAB	
CCOC[C@H]1CN(S(=O)(=O)N(C)C)Cc2cncn2C1	96207511	VNKNMWBWNSVBQB-LLVKDONJSA-N	302.400	0.158	0	40	DCAB	
C[C@H]1C[C@@H]1C(=O)N1CCN(CC(=O)Nc2ccncc2)CC1	96443481	HDPSLRGLKFZSJT-JSGCOSHPSA-N	302.378	0.820	0	40	DCAB	
Cc1ccc(C)c(CC(=O)NCCCN2C(=O)CNC2=O)c1	108283187	UGERYPMRBBYCQR-UHFFFAOYSA-N	303.362	0.904	0	40	DCAB	
Cc1c[nH]c([C@@H]2COCCN2C(=O)c2cnc(O)nc2O)n1	257227176	FOAFLGZLCXESNI-VIFPVBQESA-N	305.294	0.133	0	40	DCAB	
COc1ccc(C(=O)N2CCN(C)C[C@@H](C(N)=O)C2)cc1F	257251045	JPEIUNANRPLLED-LLVKDONJSA-N	309.341	0.323	0	40	DCAB	
Cc1nc(O)cc([C@@H]2CN(C(=O)c3cnccn3)CCO2)n1	257315664	VCICLQGRQNGRFL-LBPRGKRZSA-N	301.306	0.494	0	40	DCAB	
O=C(c1ccc2nsnc2c1)N1C[C@H]2C[C@H]1CS2(=O)=O	575605763	HGWBTHAEWZEGLJ-DTWKUNHWSA-N	309.372	0.703	0	40	DCAB	
COC[C@H]1CN(C)C[C@@]12CCN(C(=O)c1nnsc1C)C2	585102646	DTPJVUOEQYYBBJ-BXUZGUMPSA-N	310.423	0.887	0	40	DCAB	
CCc1nc(C)c(CN2CCOC[C@](O)(CC(=O)N(C)C)C2)[nH]1	585279795	PMXQANFKZTXFEL-INIZCTEOSA-N	324.425	0.322	0	40	DCAB	
CS(=O)(=O)C[C@H]1CN(C(=O)OCc2ccccc2)CCN1	1083802418	VPMGKPGORFKDKL-CYBMUJFWSA-N	312.391	0.642	0	40	DCAB	
Cc1cc(C)nc(N2CCO[C@]3(CO[C@@H](C(=O)N(C)C)C3)C2)n1	1565543408	QVWPWSJERDZBKY-CJNGLKHVSA-N	320.393	0.546	0	40	DCAB	
CN([C@@H]1CCN(c2nccc(C(F)(F)F)n2)C1)S(C)(=O)=O	1888843736	ZTABJMTVEOEQAS-MRVPVSSYSA-N	324.328	0.966	0	40	DCAB	
Cc1cnc(N(C)[C@@H]2CCCN(c3cc(=O)n(C)cn3)C2)nc1	1889078000	DEVXUIAYHNOICS-CYBMUJFWSA-N	314.393	0.984	0	40	DCAB	
O=C1C[C@H](C(=O)O)N(C(=O)Oc2ccccc2)[C@@H](C(=O)O)C1	1592466	HIANOWHRSCWASQ-GHMZBOCLSA-N	307.258	0.757	0	40	DCAB	
COCCNC(=O)Cn1nc(N2CCC(C)CC2)ccc1=O	79483847	BNPZTUHHCJUEKB-UHFFFAOYSA-N	308.382	0.242	0	40	DCAB	
NC(=O)[C@@H]1CN(C(=O)CSCCC(=O)O)c2ccccc2O1	25105579	SDNYVGUVTOZEQL-NSHDSACASA-N	324.358	0.474	0	40	DCAB	
CC(C)C[C@H](C)N(C)CC(=O)c1c(N)n(C)c(=O)n(C)c1=O	27138002	JOZIWXWCHQKGCW-JTQLQIEISA-N	310.398	0.215	0	40	DCAB	
C[C@H](Cc1ccco1)NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1	44912983	KACMPWGZGLOGFX-NEPJUHHUSA-N	314.407	0.998	0	40	DCAB	
NC(=O)CC1CCN(Cn2nc3n(c2=O)CCCCC3)CC1	58406657	VATSCFRBPTXRIK-UHFFFAOYSA-N	307.398	0.316	0	40	DCAB	
COC(=O)[C@H]1CCCCN1C(=O)[C@H](C)NC(=O)c1ccoc1	50607335	SXEUBIDBOJOIIA-CMPLNLGQSA-N	308.334	0.952	0	40	DCAB	
Cc1ccc(C(=O)N2CCC3(CC(NS(C)(=O)=O)C3)C2)cn1	108531818	UDUGIAHLUKSBRZ-UHFFFAOYSA-N	323.418	0.934	0	40	DCAB	
CN(C)C(=O)c1cccc(S(=O)(=O)NC[C@H]2CCCO2)c1	21899363	UXAKHCUWCRWMFL-GFCCVEGCSA-N	312.391	0.846	0	40	DCAB	
CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)Cc1ccccc1	12935176	BAFKSKVFLCVLNC-CQSZACIVSA-N	310.419	0.812	0	40	DCAB	
CCOCCn1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12	4370668	FFVPHISXUYEJHY-UHFFFAOYSA-N	319.365	0.340	0	40	DCAB	
CSC[C@H](C)C(=O)NCCN1CCN(c2ncccn2)CC1	66824251	BZQQBLMUIZRVRE-ZDUSSCGKSA-N	323.466	0.714	0	40	DCAB	
NC(=O)[C@@H]1Cc2ccccc2CN1CCCN1CCCC1=O	71824668	SMKIVYMQXHMRSB-HNNXBMFYSA-N	301.390	0.911	0	40	DCAB	
C[C@@H]1CN(C(=O)CN2CCCC[C@@H]2Cn2cncn2)CCO1	69493042	NOGBPFZHDFPSPO-ZIAGYGMSSA-N	307.398	0.380	0	40	DCAB	
COC(=O)c1ccc(C(=O)N[C@](C)(CC(C)C)C(N)=O)nc1	71896847	KCOKORSJLAHAQZ-OAHLLOKOSA-N	307.350	0.888	0	40	DCAB	
CC(C)CNC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1=O	71921714	KOBKKYXWBRZRMJ-UHFFFAOYSA-N	313.398	0.838	0	40	DCAB	
CN1CCO[C@@H](CNCC(=O)NCCCc2ccccc2)C1	69740495	CKTGLIYKTLFOBS-INIZCTEOSA-N	305.422	0.656	0	40	DCAB	
CCCCCCN1C(=O)C[C@@H](SC[C@@H](N)C(=O)O)C1=O	19152751	VENBUKGMIBBKTQ-NXEZZACHSA-N	302.396	0.839	0	40	DCAB	
CS(=O)(=O)NCCC(=O)N1CCCC[C@H]1Cn1cccn1	75602031	HUCKKMMSTABKBM-LBPRGKRZSA-N	314.411	0.204	0	40	DCAB	
CC(=O)N1CCN([C@@H]2CN(Cc3nnc(C)o3)C[C@@H]2C)CC1	76055562	DOSFRJLIXYJCDD-SMDDNHRTSA-N	307.398	0.362	0	40	DCAB	
Cc1noc(CNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1	524732605	DKOZKXWPOKUHSM-UHFFFAOYSA-N	319.350	0.962	0	40	DCAB	
Cc1cc(C(=O)NCc2nnnn2C)c(C)n1[C@@H]1CCOC1	530269140	SHNPATMAODNIRK-LLVKDONJSA-N	304.354	0.520	0	40	DCAB	
COc1ccc(C(=O)Nc2cc(N3CCOCC3)ncn2)nn1	75166270	PROPDGWCZRIQLI-UHFFFAOYSA-N	316.321	0.364	0	40	DCAB	
COC(=O)[C@]1(C)N[C@H](c2ccc(C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@H]21	245230261	OJGQHCIGWMQXKO-IPJQOSJUSA-N	316.357	0.802	0	40	DCAB	
Cc1nccc(C(=O)N[C@@H]2CC[C@@H](n3ccnc3C)[C@@H]2O)n1	257273969	NIYZIYJYNMHPAK-MRVWCRGKSA-N	301.350	0.784	0	40	DCAB	
CNC(=O)C[C@@H]1C[C@H]2CN(C(=O)c3ccnc(F)c3)C[C@H]2O1	585109386	MLPXEIOVXYOYJO-SDDRHHMPSA-N	307.325	0.586	0	40	DCAB	
CC(C)C(=O)NC[C@H]1CCn2nccc2CN1S(C)(=O)=O	585096692	ALUMDUSXFUOWQS-LLVKDONJSA-N	314.411	0.189	0	40	DCAB	
C[C@@H]1Cc2cc(CC(=O)N(C)[C@@H]3COC[C@@H](O)[C@H]3O)ccc2O1	585286073	IZQZNLLDWNTDLT-PRBJMDPQSA-N	321.373	0.132	0	40	DCAB	
CO[C@H]1CN(C(=O)/C=C/CN2CCOCC2)CC[C@]12CCCO2	585290796	GAMKLGZHEOTGOK-IWISQGBNSA-N	324.421	0.671	0	40	DCAB	
CCN(CC)C(=O)CN1CCCC[C@H]1C(=O)N1CCOCC1	66893449	AMWRKJFEMHGUKR-AWEZNQCLSA-N	311.426	0.568	0	40	DCAB	
C[C@@H]1CCc2c(sc(=O)n2Cc2nc(N)nc(N(C)C)n2)C1	69815849	GAKAGZHXLLNYMS-MRVPVSSYSA-N	320.422	0.916	0	40	DCAB	
Cc1nccn1[C@@H]1[C@@H](O)[C@H](NCc2cccnc2)[C@H]2CO[C@@H]1O2	952844858	OQXOAUHUXCIKNX-DGXTUMSLSA-N	316.361	0.402	0	40	DCAB	biogenic,in-vitro
CCS(=O)(=O)NC1CCN(C(=O)Nc2cn[nH]c2)CC1	58061352	PDTYJHSQXGTXDX-UHFFFAOYSA-N	301.372	0.345	0	40	DCAB	
C[C@H]1CCC[C@H](C)N1C(=O)CN1CCS(=O)(=O)C[C@H]1C	110611177	PYLNAPPSWBGXTA-RWMBFGLXSA-N	302.440	0.895	0	40	DCAB	
Cc1cc(Oc2nnc(N)s2)cc2c1[C@H](CC(=O)O)OB2O	201009253	OMVQYNQNERLBTB-QMMMGPOBSA-N	321.123	0.455	0	40	DCAB	
O=C(O)[C@H]1O[C@@H](Oc2ccc3ccccc3c2)[C@H](O)[C@@H](O)[C@@H]1O	13540404	GIRALEWNTWEAKH-JHZZJYKESA-N	320.297	0.111	0	40	DCAB	in-vitro
O=C([C@H]1CC=CCC1)N1CCC(N2C(=O)COCC2=O)CC1	575607601	IWMOUDKTHWENMA-LBPRGKRZSA-N	306.362	0.719	0	40	DCAB	
COc1ccccc1N1CCN(C[C@H]2CNC(=O)CO2)CC1	1888842719	BLIDGHFGABYODW-CYBMUJFWSA-N	305.378	0.332	0	40	DCAB	
COCCNC(=O)CN1CCN(Cc2ccc(F)cc2)CC1	23304029	CINNUQLMBYOITQ-UHFFFAOYSA-N	309.385	0.706	0	40	DCAB	
CN1C[C@]2(COCC1=O)CN(Cc1ccccc1F)CCO2	2037980806	JDYHDYLSIWUGGL-MRXNPFEDSA-N	308.353	0.885	0	40	DCAB	
O=C1[C@@H]2CN(Cc3ncon3)C[C@H]2C(=O)N1Cc1ccccc1	2087131120	QSVZJWVSHKJLOM-CHWSQXEVSA-N	312.329	0.687	0	40	DCAB	
CCc1ccc(C(=O)N2CC3(CCN(S(C)(=O)=O)C3)C2)cn1	1565547635	UZGXBHMPTQYZBU-UHFFFAOYSA-N	323.418	0.752	0	40	DCAB	
O=C(NCCCN1CCCC1=O)C(=O)NCc1ccc(F)cc1	10326119	FWKOWIGSQAJNNR-UHFFFAOYSA-N	321.352	0.571	0	40	DCAB	
COCCC(=O)N[C@@H]1CCc2onc(CN3CC[C@@H](O)C3)c2C1	2055729712	ATNTYCNYNPXBLL-VXGBXAGGSA-N	323.393	0.251	0	40	DCAB	
CNC(=O)[C@@]1(n2cccn2)CCCN(C(=O)c2ocnc2C)C1	2055771570	JALVVIGEOMDKEK-OAHLLOKOSA-N	317.349	0.557	0	40	DCAB	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C2	2332243349	JMCFZBXJPGDESD-USZRZNFJSA-N	316.394	0.018	0	40	DCAB	
COC(=O)CNC(=O)N1CCc2nc[nH]c2[C@H]1c1ccncc1	20761300	PTVZDPDEDIJGIH-CQSZACIVSA-N	315.333	0.635	0	40	DCAB	biogenic
CCn1cc(NC(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)c(C(N)=O)n1	101616848	SLOXBVAAIYAGOB-UUTMEEIUSA-N	318.333	0.463	0	40	DCAB	
CN(C)CCNc1c(NCC2(N(C)C)CCCCC2)c(=O)c1=O	101698185	FKUUEWGVQQFXFO-UHFFFAOYSA-N	322.453	0.933	0	40	DCAB	
COC(=O)CN(CC(=O)NC(N)=O)Cc1ccc(Cl)cc1	52864171	WUNVMPKNUDXJQA-UHFFFAOYSA-N	313.741	0.510	0	40	DCAB	
O=C(Cn1nnc(-c2ccc(F)cc2)n1)NC[C@H]1CCCO1	413473	JIALPZVWFQOFOR-GFCCVEGCSA-N	305.313	0.774	0	40	DCAB	
CC(=O)NC(=S)Nc1ccc(S(=O)(=O)N(C)C)cc1	1003777	CGUHZFAVYGANEQ-UHFFFAOYSA-N	301.393	0.770	0	40	DCAB	
C[C@@H](CN1CCOCC1)NC(=O)N[C@@H]1c2ccccc2C[C@@H]1O	79158582	VMXQWVYRALTCQO-VBNZEHGJSA-N	319.405	0.665	0	40	DCAB	
Cc1cn([C@H]2C[C@@H]3O[P@](C)(=O)OC[C@@H]3O2)c(=O)[nH]c1=O	1575951	NISQYKIKESMUCC-NNDZNEABSA-N	302.223	0.371	0	40	DCAB	
O=C(CCCCC(=O)OC[C@@H]1COCO1)OC[C@@H]1COCO1	4803123	PDBQHEUFMAUYIW-RYUDHWBXSA-N	318.322	0.379	0	40	DCAB	
COCCCNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C	6159270	YDGCJBSHNCVQJX-MNOVXSKESA-N	302.371	0.509	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)N[C@H](C)c2ccncc2)n(C)c1	27407827	JQVQTBYKBIEPGY-SNVBAGLBSA-N	322.390	0.819	0	40	DCAB	
Cc1nn(C)c(N2CCOCC2)c1CNCCC(=O)N(C)C	58412705	YMNGRPUREUUOGY-UHFFFAOYSA-N	309.414	0.133	0	40	DCAB	
COc1ccccc1NC(=O)NC[C@H](O)CN1CCOCC1	95349399	CNVBEVOGLIJVKT-LBPRGKRZSA-N	309.366	0.510	0	40	DCAB	
O=c1ccc(-c2cccc(NS(=O)(=O)c3cn[nH]c3)c2)n[nH]1	65563587	JDPQGPSZHKEVTR-UHFFFAOYSA-N	317.330	0.961	0	40	DCAB	
O=C1NC(=O)[C@@H](CC(=O)N2CCC[C@H]2Cc2ccc(F)cc2)N1	65501015	NMBMVNHSCQBWLO-QWHCGFSZSA-N	319.336	0.957	0	40	DCAB	
N=C1C(=O)OC[C@H]1c1ccccc1NC(=O)CN1CCOCC1	4649577	JGHCCFBSAPLVBE-LBPRGKRZSA-N	317.345	0.617	0	40	DCAB	
COc1ccc(OCC(=O)NC2CCN(CC(N)=O)CC2)cc1	71795928	VHVRSJVYORACSQ-UHFFFAOYSA-N	321.377	0.140	0	40	DCAB	
C[C@@H]1CN(C[C@H](O)Cn2nc(-c3ccco3)oc2=O)C[C@@H](C)O1	71825103	BZICFCPHWAXTFG-UTUOFQBUSA-N	323.349	0.566	0	40	DCAB	
NC(=O)[C@H]1CCCN(C(=O)Cc2n[nH]c(=O)c3ccccc23)C1	8013199	YPQDCKHIRAGVRM-JTQLQIEISA-N	314.345	0.190	0	40	DCAB	
O=C1CCN(C(=O)C[C@H]2Sc3ccccc3NC2=O)CCN1	71839611	WLDZYBHDMPDHHX-GFCCVEGCSA-N	319.386	0.838	0	40	DCAB	
CN(C)C[C@@H]1CN(C[C@H](O)COCc2cccs2)CCO1	70004071	MOLWTYDNTQIKAO-UONOGXRCSA-N	314.451	0.888	0	40	DCAB	
CCN(C(=O)CCc1ccc2c(c1)OCO2)[C@H]1CC(=O)NC1=O	69457675	VLUOBEDZPPVQLY-NSHDSACASA-N	318.329	0.612	0	40	DCAB	
C[C@@H](c1ccccc1)N1C(=O)C(=O)N(CCn2cncn2)C1=O	69739296	NZJWCEJVVRGMGV-NSHDSACASA-N	313.317	0.830	0	40	DCAB	
CCN(CC(=O)NC(C)C)S(=O)(=O)N1CCCCCC1	8982660	CXYURBBKGJNPMW-UHFFFAOYSA-N	305.444	0.954	0	40	DCAB	
CN(C)C(=O)[C@@H]1CN(Cc2cnn(C)c2)Cc2ncn(C)c21	306128948	HPACOQZZLKWTRM-GFCCVEGCSA-N	302.382	0.341	0	40	DCAB	
CO[C@H]1C[C@@H](C(N)=O)N(c2ccc(-n3ccc(C)n3)nn2)C1	515317600	UYRRBYCHPCYWGG-QWRGUYRKSA-N	302.338	0.050	0	40	DCAB	
COc1ccc(NC(=O)c2nnc3n2C[C@H]2CNC[C@@H]2C3)cc1	306134716	NVVDWAXGKYUTEX-WDEREUQCSA-N	313.361	0.931	0	40	DCAB	
CN(C(=O)[C@@H]1CCCN(S(=O)(=O)N(C)C)C1)C1CCCC1	44948640	DUBAANHUVJIPMK-GFCCVEGCSA-N	317.455	0.906	0	40	DCAB	
Cc1ccc(NC(=O)CN2CCS(=O)(=O)CC2)cc1F	45875465	QFRJHLOKGGRAKE-UHFFFAOYSA-N	300.355	0.803	0	40	DCAB	
CC[C@H](C(=O)O)N1CCN(c2nc(C)nc3c2cnn3C)CC1	191435050	MRRUFYDZCDBJIY-GFCCVEGCSA-N	318.381	0.657	0	40	DCAB	
CN(C)C(=O)CN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1ccco1	96056532	HVFCKENXRUJCNS-ZIAGYGMSSA-N	305.378	0.933	0	40	DCAB	
CCN(C)c1ncnc2c1CCN(C(=O)N1CCOCC1)CC2	96255816	WXRPWUJQSOVWNO-UHFFFAOYSA-N	319.409	0.786	0	40	DCAB	
CCS(=O)(=O)N1CCc2ncnc(-c3cnn(C)c3)c2CC1	96255225	FDFYBSGGIUFKIN-UHFFFAOYSA-N	321.406	0.627	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CCCN(c2nc(C3CC3)ns2)C1	92607268	RNGVZXLGXQWKNN-SECBINFHSA-N	302.425	0.934	0	40	DCAB	
COc1ccc([C@@H](N)c2n[nH]c(CCN3CCOCC3)n2)cc1	95533701	PGJYGSIECMJSKS-OAHLLOKOSA-N	317.393	0.736	0	40	DCAB	
CN1C(=O)[C@@H]2C[C@@H](CN2C(=O)CCC(=O)O)Oc2ccccc21	96111727	IFVBIMPKABJPKQ-JQWIXIFHSA-N	318.329	0.876	0	40	DCAB	biogenic,in-vitro
COCCN1CC[C@]2(CN(c3ncc(F)cn3)C[C@H]2C)C1=O	96201659	BSYMCBAPXPWFSO-IAQYHMDHSA-N	308.357	0.937	0	40	DCAB	
O=S(=O)(c1ccc2c(c1)OCCO2)N1Cc2cncnc2C1	96366469	SQRCQFLYAQVLKA-UHFFFAOYSA-N	319.342	0.952	0	40	DCAB	
NCCCCc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O	1772768764	ZPVGRECNQKDDQY-CQSZACIVSA-N	315.373	0.729	0	40	DCAB	
O=C(CN1CCS(=O)(=O)CC1)NCC1(c2ccccc2)CC1	45045870	QCGOMYGKNFCEBR-UHFFFAOYSA-N	322.430	0.565	0	40	DCAB	
CNC(=O)CN(C)S(=O)(=O)c1cc(OC)ccc1OC	16189275	IDMQGLYREBGSMF-UHFFFAOYSA-N	302.352	0.070	0	40	DCAB	
O=C(O)[C@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C[C@]23C=C[C@H]1O3	3882723	SLPZEBLBIJOIBQ-XNIJJKJLSA-N	315.281	0.786	0	40	DCAB	
CSc1ncc(C)c(N2CCN(CCn3ccnn3)CC2)n1	2086860507	WRNITOAVCLUTAZ-UHFFFAOYSA-N	319.438	0.921	0	40	DCAB	
C/C(NCCN(C)C)=C1/C(=O)NC(=O)N(C2CCCCC2)C1=O	20334679	DIJOQGNBUSNFLD-ACCUITESSA-N	322.409	0.823	0	40	DCAB	
CNS(=O)(=O)c1cccc(CNC(=O)c2cc(C)no2)c1	31748189	VLMUYYUQJSJPLH-UHFFFAOYSA-N	309.347	0.821	0	40	DCAB	
Cc1cnc(C(=O)NC[C@]2(N3CCOCC3)CCSC2)cn1	31941304	MWMFBCBBYUNGHO-OAHLLOKOSA-N	322.434	0.723	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)Nc2ncccc2O)cc1	32845116	BSYGLQQMOVKIPA-UHFFFAOYSA-N	307.331	0.948	0	40	DCAB	
CC(=O)N1CCN(Cc2cc(=O)n3cccc(C)c3n2)CC1	23584571	IAGKHAQUTUHOHZ-UHFFFAOYSA-N	300.362	0.667	0	40	DCAB	
C[C@@H]1O[C@@H](Nc2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@@H](O)[C@H]1O	4092567	HWRAWYGCOWASEC-NPIRLYGUSA-N	323.267	0.825	0	40	DCAB	
COc1ccc([C@H](O)CNC(=O)NCCn2ccnc2)cc1	43311129	IWKHNGIPVYJRPF-CQSZACIVSA-N	304.350	0.925	0	40	DCAB	
CCOC(=O)C1CCN([C@H](C)c2nc(N)nc(N(C)C)n2)CC1	57378946	KFROGWWBPRYNOB-SNVBAGLBSA-N	322.413	0.856	0	40	DCAB	
C[C@H](C(=O)N1CCN(Cc2cccnc2)CC1)S(C)(=O)=O	44949422	IUSUDQMDYXKCHH-GFCCVEGCSA-N	311.407	0.159	0	40	DCAB	
COCc1ccccc1CNS(=O)(=O)N1CCOCC1	44910738	URZHJXZISJPZBW-UHFFFAOYSA-N	300.380	0.500	0	40	DCAB	
Cc1ncc(CN2C[C@H](C(=O)NC(C)C)[C@H]3OCC[C@H]32)cn1	108535562	GLKRDYBOXNSKNS-RRFJBIMHSA-N	304.394	0.899	0	40	DCAB	
C[C@H]1CN(C=O)C[C@H](C)N1CCN1[C@@H](C)CN(C=O)C[C@H]1C	23480269	FVBASKGPRGZFKZ-YHUYYLMFSA-N	310.442	0.088	0	40	DCAB	
CCOc1ccccc1OCCCC(=O)NN1CC(=O)NC1=O	29018540	FRPANLULTNDQKJ-UHFFFAOYSA-N	321.333	0.827	0	40	DCAB	
Cc1cc(N2CCC[C@@H](C(=O)N3CCOCC3)C2)nc(N)n1	45725682	CJKXHAFFBWBXBI-GFCCVEGCSA-N	305.382	0.442	0	40	DCAB	
O=C(CNc1ccc(-n2cnnn2)cc1)NCC(F)(F)F	29940834	NTNGNEBCDMBPTC-UHFFFAOYSA-N	300.244	0.753	0	40	DCAB	
CC[C@@H](C)[C@H](NC(=O)Cn1nc2c(cc1=O)CCCC2)C(=O)O	49545818	MFIRDZWODIBWLA-BMIGLBTASA-N	321.377	0.738	0	40	DCAB	
CN1CCN(C(=O)CN2C(=O)CNC2=O)[C@H](c2ccccc2)C1	65518195	ROHQKIMXDCUELY-ZDUSSCGKSA-N	316.361	0.054	0	40	DCAB	
CCNC(=O)NC(=O)CN1C(=O)[C@H](C)N(c2ccccc2)C1=O	14170616	QTCGCUIWXNVEMZ-JTQLQIEISA-N	318.333	0.689	0	40	DCAB	
O=C([C@@H]1CC(=O)N(c2nccs2)C1)N1CCc2[nH]ncc2C1	84618213	QOWKGYZUQQLSQM-SECBINFHSA-N	317.374	0.804	0	40	DCAB	
COc1ccc(S(N)(=O)=O)cc1C(=O)Nc1ccn(C)n1	14899670	XOFOWMRVZCZOAV-UHFFFAOYSA-N	310.335	0.328	0	40	DCAB	
CCOC[C@@H]1CCS(=O)(=O)C12CN(C(=O)[C@H]1CCOC1)C2	306128011	GNQNZKYNDJSMRQ-RYUDHWBXSA-N	317.407	0.075	0	40	DCAB	
CN(C)[C@@H](CNC(=O)c1cnc2nc(O)[nH]c(=O)c2c1)C1CC1	80402606	PNYJLLPSXHYIGC-NSHDSACASA-N	317.349	0.094	0	40	DCAB	
CCCN1C[C@H]2Cn3c(nnc3C(=O)NCCOC)C[C@H]2C1	306137209	QOZNFZXNCVOYSU-RYUDHWBXSA-N	307.398	0.168	0	40	DCAB	
CNC(=O)C(=O)Nc1ccc2c(c1)C(=O)N(CC1CC1)C2=O	69593377	ZSIJPFKCZFOOOW-UHFFFAOYSA-N	301.302	0.377	0	40	DCAB	
CN1CCC[C@@H]1CCN1CCN(c2ccc3nncn3n2)CC1	89375360	DKRWQWJVGZCSCS-CQSZACIVSA-N	315.425	0.731	0	40	DCAB	
CCOC(=O)Nc1cc(S(=O)(=O)NCCO)ccc1OC	408585687	IFKDSLMUFDRXOB-UHFFFAOYSA-N	318.351	0.534	0	40	DCAB	
CC[C@](C)(CNC(=O)[C@H](NC(C)=O)C(C)C)N1CCOCC1	31930656	LDXKMBRTAGNHLZ-GDBMZVCRSA-N	313.442	0.764	0	40	DCAB	
NS(=O)(=O)c1cccc(NC(=O)NCCCCC(=O)O)c1	70200170	IXFXCCFSAIHAHX-UHFFFAOYSA-N	315.351	0.710	0	40	DCAB	
CCCS(=O)(=O)[C@@H](C)C(=O)N[C@H]1CCc2nc(C)cn2C1	72279109	IWGXCURBXBIFGP-RYUDHWBXSA-N	313.423	0.836	0	40	DCAB	
CN(C)c1nc([C@H]2CCN(C(=O)c3cccnc3)C2)cc(=O)[nH]1	72395203	NTSUDUKYDGHRJO-LBPRGKRZSA-N	313.361	0.861	0	40	DCAB	
O=C(NCCCn1ccnc1)C(=O)Nc1n[nH]c2ncccc12	40286370	CWCIREIBWIMJLR-UHFFFAOYSA-N	313.321	0.299	0	40	DCAB	
CN1CCC[C@](O)(CN2CCN(Cc3ccncc3)CC2)C1	46087377	SPXVTAGGCOSJKP-QGZVFWFLSA-N	304.438	0.656	0	40	DCAB	
O=C(O)CN1CCO[C@@H]2[C@@H](CNC(=O)c3ccco3)CC[C@H]21	96250359	QBHGASHMIFSZRP-JTNHKYCSSA-N	308.334	0.573	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CN(Cc2ccco2)[C@@H]2CCCO[C@H]12	96185864	FVORGGGCWUBRRB-JHJVBQTASA-N	300.380	0.561	0	40	DCAB	
O=S1(=O)CC[C@@H](S(=O)(=O)NC[C@@H]2C[C@H]3CC[C@H]2C3)C1	247335184	QHNPELMWPSIRPC-FIQHERPVSA-N	307.437	0.529	0	40	DCAB	
Cn1nccc1CN[C@@H]1CC[C@@H](Oc2ccccc2)[C@@H](O)[C@@H]1O	257238092	HJOBSMFNNKSGAD-QBPKDAKJSA-N	317.389	0.842	0	40	DCAB	
Cc1cc(O)nc([C@H]2CN(C(=O)CCn3ccnc3)CCO2)n1	257210743	BVZCUWHBCILUTD-GFCCVEGCSA-N	317.349	0.677	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2CC[C@H]3OCC(=O)N(C)[C@H]3C2)cc1	257343959	ZVCJCMMGCVHNDZ-UONOGXRCSA-N	324.402	0.615	0	40	DCAB	
CN1CCN([C@@H]2CN(C(=O)Cc3ccsc3)C[C@H]2O)CC1	257305976	SSICLLGCGBUADM-ZIAGYGMSSA-N	309.435	0.110	0	40	DCAB	
Cc1cc(O)nc([C@@H]2CN(C(=O)Cc3nonc3C)CCO2)n1	257223651	DYIJGGYEFNBCGW-NSHDSACASA-N	319.321	0.325	0	40	DCAB	
CC(=O)N1CCN(Cc2ccccc2F)[C@@H](C(=O)N(C)C)C1	257334533	YGINRZHRGLOBOQ-OAHLLOKOSA-N	307.369	0.947	0	40	DCAB	
CN(C)C(=O)[C@@]1(c2cnccn2)CCCN1Cc1cnn(C)c1	257277946	OACZQFWDTINNGP-INIZCTEOSA-N	314.393	0.790	0	40	DCAB	
Cc1nccn1CC(=O)N1CCO[C@@H](CCc2ccncn2)C1	257340967	ZIHLAWHJNQLBTE-HNNXBMFYSA-N	315.377	0.842	0	40	DCAB	
CN1C[C@H](NC(=O)[C@@H]2CCS(=O)(=O)C2)Cc2ccccc21	585141744	XLIBKZGPWVFLPR-CHWSQXEVSA-N	308.403	0.598	0	40	DCAB	
CCn1cc(C(=O)N2CCC[C@@]2(COC)CC(N)=O)c(C)n1	585276223	DUFLNSPKYXDKAX-HNNXBMFYSA-N	308.382	0.708	0	40	DCAB	
O=C(NC1CCOCC1)N1CCN(c2nccs2)C(=O)C1	1565521847	BVSKTZHDDAMMQE-UHFFFAOYSA-N	310.379	0.680	0	40	DCAB	
O=C(O)[C@H]1COCCN1S(=O)(=O)c1ccc(F)cc1Cl	88376819	CPMNJQHJZRDZER-SECBINFHSA-N	323.729	0.953	0	40	DCAB	
O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCOCC1	5272539	HXSWUZSCUARRFR-UHFFFAOYSA-N	324.358	0.080	0	40	DCAB	
Cc1cccc([C@H]2NC(=O)NC3=C2C(=O)N(C[C@@H](C)O)C3)c1	12346149	ZERPOGBWZUIPNS-QMTHXVAHSA-N	301.346	0.826	0	40	DCAB	
CC(=O)NCC(=O)N1CCC[C@H](Cc2nc(C3CC3)no2)C1	220754640	LFKHPMDJIUOQRQ-LLVKDONJSA-N	306.366	0.864	0	40	DCAB	
CN(C)C(=O)C1=NO[C@@H]2CN(C(=O)c3cc(C4CC4)on3)C[C@H]12	1565544575	MEQSMFQGVDDYJO-JOYOIKCWSA-N	318.333	0.467	0	40	DCAB	
O=C(Nc1cnccn1)[C@@H]1C[C@H]2OCC[C@H]2N(C(=O)C2CC2)C1	2055718072	DJQZYIFYRPGVDG-JHJVBQTASA-N	316.361	0.831	0	40	DCAB	
O=C(NC[C@@H](O)c1ccoc1)C(=O)Nc1ccc2c(c1)OCO2	75171952	XRNRPEYBQIQRNW-LLVKDONJSA-N	318.285	0.797	0	40	DCAB	
Cn1ccc(Cn2nnn(-c3ccccc3Cl)c2=O)cc1=O	42090407	MUFSWTDRZOXXKL-UHFFFAOYSA-N	317.736	0.829	0	40	DCAB	
Cc1cccc(C)c1NS(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O	423269	ICRIFQNXEXYQLK-UHFFFAOYSA-N	309.347	0.789	0	40	DCAB	
O=C(CN1C(=O)c2ccccc2C1=O)NCCCn1ccnc1	2501581	DXCRYBZCBLXDGH-UHFFFAOYSA-N	312.329	0.686	0	40	DCAB	
Cc1c(C)c2ccc(OCC(=O)NCC(=O)O)cc2oc1=O	4041993	HINZRUGCONLKJB-UHFFFAOYSA-N	305.286	0.989	0	40	DCAB	biogenic
Cn1cc(S(=O)(=O)NC2CCCCCC2)c(=O)n(C)c1=O	4337650	CXEXWNCYBZKDPS-UHFFFAOYSA-N	315.395	0.085	0	40	DCAB	
COc1cccc(N2C[C@@H](NC(=O)NC[C@@H](C)O)CC2=O)c1	4373305	PETSFAFAKNFJPF-MNOVXSKESA-N	307.350	0.481	0	40	DCAB	
CN(C)C(=O)N[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1	4479637	ODXFTHHDMFOCIP-JTQLQIEISA-N	305.334	0.834	0	40	DCAB	
Cc1c(C)n2c3c(=O)[nH]c(=O)n(C)c3nc2n1-c1ccccc1N	6061727	TZICMRGSOCOLRC-UHFFFAOYSA-N	324.344	0.864	0	40	DCAB	
CN(CC(N)=O)CC(=O)Nc1ccccc1Br	8120868	JGFUESYXLYKUPN-UHFFFAOYSA-N	300.156	0.805	0	40	DCAB	
COC(=O)CCNC(=O)c1ccc(S(=O)(=O)C(F)F)cc1	8277419	ISSVAAFCTZMCBK-UHFFFAOYSA-N	321.301	0.976	0	40	DCAB	
CN(C(=O)CCNC(=O)c1ccccc1)[C@@H]1CCS(=O)(=O)C1	12775939	LFKDCPXLXMHAFK-CYBMUJFWSA-N	324.402	0.452	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)[C@H]2C)cc1	13483236	VMXYMCGZNOQWMQ-LLVKDONJSA-N	318.420	0.607	0	40	DCAB	
CCOC(=O)[C@]1(CC)N[C@@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@@H]21	19500815	FNQXFFKVMKUUJD-MEQWQQMJSA-N	320.345	0.867	0	40	DCAB	
O=C(c1cccs1)N1CCC(N2CCN(CCO)CC2)CC1	22031793	FMSDNMVDAYSTHT-UHFFFAOYSA-N	323.462	0.963	0	40	DCAB	
O=C(NC1CCN(C(=O)c2ccoc2)CC1)C1=COCCO1	22900622	PNZNQJWIAAKLDG-UHFFFAOYSA-N	306.318	0.889	0	40	DCAB	
C[C@H](NC(=O)N1CCN(c2ncccn2)CC1)[C@@H]1CCCO1	26402456	CXGJYSIZXLITIU-STQMWFEESA-N	305.382	0.876	0	40	DCAB	
C[C@@H](C(=O)Nc1ccc(N2CCOCC2)cn1)n1cncn1	27586406	IKQAECSLPHHDKL-NSHDSACASA-N	302.338	0.709	0	40	DCAB	
COc1cc(C(C)=O)ccc1OC[C@H](O)CNC(C)(C)CO	40162329	JAUCUOVXVJYOCB-CYBMUJFWSA-N	311.378	0.998	0	40	DCAB	
COc1ccc(S(=O)(=O)N[C@H](C)CN2CCOCC2)cc1	40528162	XWRNKIBVEPVARX-GFCCVEGCSA-N	314.407	0.694	0	40	DCAB	
Cc1cc(C(=O)NCC(=O)NCc2c(C)nn(C)c2C)n(C)n1	40757742	FFAMXMCBYOODCH-UHFFFAOYSA-N	318.381	0.125	0	40	DCAB	
Cc1noc(CNS(=O)(=O)c2ccc3c(c2)OCCO3)n1	44455362	CBVMTXLRQGWILL-UHFFFAOYSA-N	311.319	0.628	0	40	DCAB	
O=C1NC2(CCCC2)C(=O)N1CC(=O)N1CCO[C@@H]2CCC[C@@H]21	53382521	SUPLMUJAOYLGII-NWDGAFQWSA-N	321.377	0.631	0	40	DCAB	
Cc1noc([C@H]2CCCN(C(=O)CN3CSCC3=O)C2)n1	54122028	BNSSRCWQHZNING-JTQLQIEISA-N	310.379	0.617	0	40	DCAB	
COC[C@@H](C)S(=O)(=O)NC[C@H](C(C)C)N1CCOCC1	69699304	BBQOAYKTLMUJTJ-CHWSQXEVSA-N	308.444	0.298	0	40	DCAB	
Cc1noc(CCNC(=O)NCCNC(=O)C2CCCCC2)n1	69738742	JZEAASZBKXEBEE-UHFFFAOYSA-N	323.397	0.916	0	40	DCAB	
CC(C)[C@H](NC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)C(N)=O	69844419	PUMQJBXNRUZVRU-LOWVWBTDSA-N	323.393	0.178	0	40	DCAB	
COC(=O)c1nnn(C[C@@H](O)c2ccc(Cl)cc2)c1CO	71328526	XZUKJJFCURDNFC-LLVKDONJSA-N	311.725	0.944	0	40	DCAB	
C[C@]1(C2CC2)NC(=O)N(CC(=O)OC2([C@H]3CCOC3)CC2)C1=O	71913727	WHHRSGUOKZLRNB-XHDPSFHLSA-N	322.361	0.819	0	40	DCAB	
Nc1c(Br)cncc1S(=O)(=O)N1CCNCC1	72210904	PJUNRQTYRIZRDV-UHFFFAOYSA-N	321.200	0.020	0	40	DCAB	
CNC(=O)C1(C(=O)NC[C@@H](C)CNC(=O)OC(C)(C)C)CC1	84638287	ZUJWJCYZRIIMOW-SNVBAGLBSA-N	313.398	0.790	0	40	DCAB	
C[C@@H]1C[C@@H](C(=O)N2CCN(C(=O)c3ccco3)CC2)CC(=O)N1	95468811	LXFNSLNOLZLHKA-VXGBXAGGSA-N	319.361	0.479	0	40	DCAB	
Cn1cc(CN2CCn3c(CNC(=O)C4CC4)cnc3C2)cn1	96201168	CXBCOPCTSDTXRP-UHFFFAOYSA-N	314.393	0.659	0	40	DCAB	
Cc1n[nH]c([C@@H](NS(=O)(=O)N2CCO[C@H](C)C2)C(C)C)n1	97011971	DDSKDAQSXWPODA-KOLCDFICSA-N	317.415	0.365	0	40	DCAB	
O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)NCCc1ccccn1	103031634	ITDWLNYRIYQKJI-OKILXGFUSA-N	313.357	0.692	0	40	DCAB	
O=C([C@@H]1[C@@H](C(=O)N2CCOCC2)[C@H]2C=C[C@H]1C2)N1CCOCC1	104185468	XAZPAHGGYYCPJY-AJNGGQMLSA-N	320.389	0.142	0	40	DCAB	
CCc1nnc(NC(=S)NC[C@@H]2CCS(=O)(=O)C2)s1	575421999	KFCUFSDQWAEOKW-ZETCQYMHSA-N	320.465	0.822	0	40	DCAB	
CN(C)C(=O)COC[C@@H]1CN(C)C2(C1)CN(Cc1cn[nH]c1)C2	585093795	GFIHTJZOONHCIL-ZDUSSCGKSA-N	321.425	0.021	0	40	DCAB	
CCOc1ccc(CC(=O)NC[C@@]2(OCCO)CCOC2)cc1	617716521	QCSWIGHKBXORBO-KRWDZBQOSA-N	323.389	0.912	0	40	DCAB	
O=C1NC(=O)C2(CCN(c3ncnc4ccc(F)cc34)CC2)N1	678389810	XUWFRKPLKPPBGB-UHFFFAOYSA-N	315.308	0.947	0	40	DCAB	
CN(C)CCN1CCO[C@@H]2CCN(C(=O)C3(F)CC3)CC[C@H]21	1565548532	DNHLDBHBRRANHL-ZIAGYGMSSA-N	313.417	0.742	0	40	DCAB	
CCN=c1nc(N2CCN([C@@H]3CCCC[C@@H]3O)CC2)cc[nH]1	2087122752	QJJCDDSEVHGMGK-KGLIPLIRSA-N	305.426	0.756	0	40	DCAB	
COc1cc(C(C)=O)ccc1OC[C@H](O)CN1CCNC(=O)C1	23709550	GGWKGVLUAMVEAN-CYBMUJFWSA-N	322.361	0.069	0	40	DCAB	
O=C1CN(C(=O)CCC(=O)Nc2ccc3cc[nH]c3c2)CCN1	61718362	BYRGGXPCVOQUML-UHFFFAOYSA-N	314.345	0.845	0	40	DCAB	
CN(C)C(=O)CCNC(=O)N[C@@H]1CCN(c2ccccc2)C1=O	78593243	CYUUWOAHWLPSKR-CYBMUJFWSA-N	318.377	0.569	0	40	DCAB	
C[C@H](Cn1cccn1)NS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1	106058176	QFZSWKZZCVWCJR-IJLUTSLNSA-N	302.400	0.215	0	40	DCAB	
O=C1c2cccc3c(NCCO)ccc(c23)C(=O)N1CCO	3897045	HRPVEGFHVWDFAW-UHFFFAOYSA-N	300.314	0.832	0	40	DCAB	
CO[C@H]1C[C@@H](OC(C)=O)[C@H]([C@H](COC(C)=O)OC(C)=O)O1	4829147	UMNNUAUVUHIZGG-YVECIDJPSA-N	304.295	0.174	0	40	DCAB	
CCOc1cc(/C=C2/NC(=O)N(C)C2=O)ccc1OCC(N)=O	6960654	SOGGNILSHNHMAD-UXBLZVDNSA-N	319.317	0.472	0	40	DCAB	
O=C(Cn1ccc(=O)[nH]c1=O)NCCCOCc1ccccc1	25840196	FMHFBYUBLNSTLR-UHFFFAOYSA-N	317.345	0.260	0	40	DCAB	
COC(=O)c1c[nH]nc1S(=O)(=O)N1CCc2ccccc2C1	57478142	WJBQHBXZLDRLBH-UHFFFAOYSA-N	321.358	0.943	0	40	DCAB	
Cc1nc(C(=O)N2CCN(c3ccnc(N(C)C)n3)CC2)c[nH]1	72292566	GSEYZGDPYKQXKH-UHFFFAOYSA-N	315.381	0.537	0	40	DCAB	
C[C@H]1N=C(NCc2cccc(CN3CCOCC3)c2)OC1=O	58342902	OHLCWOQJHSJCFO-GFCCVEGCSA-N	303.362	0.910	0	40	DCAB	
CCN1CCC[C@H]1CNC(=O)Cn1nc2ccccn2c1=O	45180041	CGINFNHBDBIUDU-LBPRGKRZSA-N	303.366	0.097	0	40	DCAB	
CC(C)NC(=O)CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O	36704076	AEZFYZSYHSLYIR-INIZCTEOSA-N	317.345	0.741	0	40	DCAB	
CNS(=O)(=O)c1ccc(CNC(=O)NCc2cc[nH]n2)cc1	48234165	KTYYJNSBNOOBRJ-UHFFFAOYSA-N	323.378	0.317	0	40	DCAB	
C[C@H]1CN(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)C[C@H](C)O1	3333494	QBWYLUBGDSEPGT-RYUDHWBXSA-N	323.393	0.877	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1	13689856	DYYRZMOQEMFHOU-UHFFFAOYSA-N	307.375	0.885	0	40	DCAB	
COc1ccc(NC(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1	72306168	LLKXBZGZFDRPOS-UHFFFAOYSA-N	318.333	0.414	0	40	DCAB	
COC(=O)Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O	4475808	BBFKJCDXEQZUMX-UHFFFAOYSA-N	302.265	0.894	0	40	DCAB	
COc1ccc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1OC	4504490	CRGZLARAMBNPKA-NSHDSACASA-N	313.375	0.963	0	40	DCAB	
COc1ccc([C@@H]2NC(=S)NC(C)=C2C(N)=O)c(OC)c1	4574702	XRZAAOHGMCLOTO-LBPRGKRZSA-N	307.375	0.982	0	40	DCAB	
Cc1nc(NC(=O)Cn2cnc3c(cnn3C)c2=O)sc1C	14778971	VNFCSWSWCJFVAE-UHFFFAOYSA-N	318.362	0.842	0	40	DCAB	
Cn1cc(C(=O)N2CCN(C[C@@H](O)c3ccccc3)CC2)cn1	71863651	ACVIWVRMVZIIRO-MRXNPFEDSA-N	314.389	0.912	0	40	DCAB	
CCS(=O)(=O)CCN1CCN(C(=O)c2ccoc2C)CC1	95398563	PVWLBGSHDYUHJO-UHFFFAOYSA-N	314.407	0.781	0	40	DCAB	
Cc1cc(NC(=O)CCN2CCO[C@H](Cn3cncn3)C2)no1	69810834	JQMAEWPNKQAHRR-LBPRGKRZSA-N	320.353	0.304	0	40	DCAB	
CCN1CCN(C[C@H](C)CNC(=O)N2CCO[C@H](C)C2)CC1	74659038	DWMCVOVIDGSMER-HUUCEWRRSA-N	312.458	0.690	0	40	DCAB	
CCOC[C@@H]1CCS(=O)(=O)C12CN(C(=O)C1CCC1)C2	306128803	HKYPBZUVAJAMDV-LBPRGKRZSA-N	301.408	0.839	0	40	DCAB	
Cc1nc(NS(C)(=O)=O)sc1C(=O)NC[C@H]1CCCO1	225877191	QNEYXZKWGOLWLQ-MRVPVSSYSA-N	319.408	0.732	0	40	DCAB	
CC(=O)N1CC2(CN(Cc3ccccc3)C[C@@H]3C[C@@H](O)CN32)C1	514289198	JHUMKAHEJYVINU-DLBZAZTESA-N	315.417	0.538	0	40	DCAB	biogenic,in-vitro
CC(=O)N1CCN(Cc2cccc(NC(=O)CN(C)C)c2)CC1	190154301	UHHZFTACDAUJPZ-UHFFFAOYSA-N	318.421	0.851	0	40	DCAB	
Cc1noc(C[C@H]2C[C@H]3CN(C(=O)c4ccn(C)n4)C[C@H]3O2)n1	96219664	CFYNFDSDDZKJDI-DMDPSCGWSA-N	317.349	0.584	0	40	DCAB	
Cc1cccc(CN2CC3(C2)CN(C)[C@H](C(=O)N(C)C)CO3)n1	247977457	ISJKZIHPQRCJRO-HNNXBMFYSA-N	318.421	0.363	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CO[C@@H]2CN(Cc3cccs3)C[C@@H]21	247541309	SJRGCEYEIYODAQ-RAIGVLPGSA-N	316.448	0.744	0	40	DCAB	
CNc1nccnc1[C@@H]1CN(C(=O)c2ccncn2)CCO1	257261172	LGAYCGLOVIJDFX-NSHDSACASA-N	300.322	0.522	0	40	DCAB	
CS(=O)(=O)N1CCC2(CC1)C[C@H](Cc1cncnc1)CO2	257320710	VYEGLRQZEJIAEH-LBPRGKRZSA-N	311.407	0.850	0	40	DCAB	
NC(=O)C1CCN(C(=O)NC[C@H]2COc3ccccc3O2)CC1	26520195	NTKGTMWYETVYJH-LBPRGKRZSA-N	319.361	0.733	0	40	DCAB	
CC1(C)COCCN1C(=O)Cn1nnc(-c2ccccc2)n1	67684809	SCJRIXANBPBSQU-UHFFFAOYSA-N	301.350	0.978	0	40	DCAB	
C[C@@H](Sc1nccn1C)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1	29997149	MZGUWTRXMJUXAJ-NXEZZACHSA-N	317.436	0.546	0	40	DCAB	
COCCN1CC[C@H](CNC(=O)c2cccnc2N(C)C)C1	69633319	CHFDQCIRVKHEBG-CYBMUJFWSA-N	306.410	0.846	0	40	DCAB	
CN(Cc1cnn(C)c1)C(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1	44913628	XVBSAGNUDZNUSD-SNVBAGLBSA-N	318.299	0.789	0	40	DCAB	
O=C1NC[C@@H](C(=O)NC[C@H](c2cccs2)N2CCCC2)N1	89799942	GBRWGPZFYYQMNL-WDEREUQCSA-N	308.407	0.683	0	40	DCAB	
CCC(=O)Nc1ccc(SCC(=O)N2CCOCC2)nn1	11739008	BGMAHAZEMIZVBK-UHFFFAOYSA-N	310.379	0.776	0	40	DCAB	
COCC(=O)NCCc1nc(N(C)C)ncc1-c1ccncc1	19585346	LDLCJCLSYHKCNF-UHFFFAOYSA-N	315.377	0.910	0	40	DCAB	
Cc1cc(C)nc(O[C@H]2CCN(C(=O)N3CCNC3=O)C2)n1	575413850	DVTWSAAHZSNEQC-NSHDSACASA-N	305.338	0.692	0	40	DCAB	
c1nc(N2CCN(c3ccc4nccn4n3)CC2)c2c[nH]nc2n1	1888926494	MTQDBKVGTZBIAN-UHFFFAOYSA-N	321.348	0.722	0	40	DCAB	
O=C([C@@H]1[C@H]2COC[C@H]21)N1CC[C@]2(C[C@H](n3ccnc3)CO2)C1	1565546730	JFMRKCAOURDUJB-JAAXMTQOSA-N	303.362	0.708	0	40	DCAB	
O=C(NCC1CC1)[C@H]1C[C@@H]2[C@@H](CCN2C(=O)c2cc[nH]n2)O1	1565547907	PQUXRWSMFXZBPY-JHJVBQTASA-N	304.350	0.308	0	40	DCAB	
O=C(NC(=O)c1cccc(F)c1)O[C@H]1CCS(=O)(=O)C1	3622217	XQTAJEKVRWYHMX-JTQLQIEISA-N	301.295	0.879	0	40	DCAB	
CN(C)S(=O)(=O)N1CCC2(CC1)OC(=O)c1ccccc12	206770372	ODHWOQPJMQQXJC-UHFFFAOYSA-N	310.375	0.955	0	40	DCAB	
CC(C)c1noc(CN2CCC[C@@H](NS(C)(=O)=O)C2)n1	41622498	FQIMIIKBIYJQHA-SNVBAGLBSA-N	302.400	0.707	0	40	DCAB	
CCOC(=O)c1ccc(N2CCC[C@H](S(N)(=O)=O)C2)nc1	32923529	WSTVYZKSNBRYRR-NSHDSACASA-N	313.379	0.516	0	40	DCAB	
CC(=O)Nc1ccc(N2C(=O)C[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	32912719	JGNBFIYVMHNRBF-MFKMUULPSA-N	308.359	0.795	0	40	DCAB	
COC(=O)C1=NN[C@@]2(C)C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@@H]12	81710	YBIPHAVVFCMZLI-BDJLRTHQSA-N	315.329	0.684	0	40	DCAB	
O=C1CCC(=O)N1Cc1cccc(CN2C(=O)CCC2=O)c1	138824	MCFNKZSWPBVDIY-UHFFFAOYSA-N	300.314	0.985	0	40	DCAB	
CC(C)NC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O	3463779	PEWKUZSJFPNWGR-MRXNPFEDSA-N	301.346	0.905	0	40	DCAB	
COC(=O)C1=C(C(=O)OC)[C@H]2C=C[C@@H]1[C@]1(C)C(=O)N(C)[C@@]21C	5179794	JSCJQEOATXLSMP-VTIANCOWSA-N	305.330	0.682	0	40	DCAB	
Cc1ccc(OCCC(=O)OCc2nc(N)nc(N)n2)cc1	7085834	FCCULAXWLFNFJN-UHFFFAOYSA-N	303.322	0.857	0	40	DCAB	
COC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OC)[C@H]1c1ccccn1	15920230	FUNLBBOUDWDMNK-ZWUHOBOKSA-N	321.329	0.467	0	40	DCAB	
COc1ccc(C)c2c1N(CCN1CCOCC1)C(=O)C2=O	20589761	PKGZPVCGLSCOEL-UHFFFAOYSA-N	304.346	0.865	0	40	DCAB	
CCCn1nnnc1COC(=O)[C@@H](C)NC(=O)c1ccccc1	32747234	MXCAGKLXHHUUDD-LLVKDONJSA-N	317.349	0.945	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1cccc(N2CCCC2=O)c1	36140877	CAIUFVACPINQAJ-LBPRGKRZSA-N	322.386	0.730	0	40	DCAB	
COCC(=O)N1CCN(c2cc(-n3cccn3)nc(C)n2)CC1	36705438	RTBPWCLKUASOOC-UHFFFAOYSA-N	316.365	0.266	0	40	DCAB	
CCCCn1nnnc1CS(=O)(=O)CC(=O)N[C@@H](C)CC	40106209	FPFKFHLVSVPJPL-JTQLQIEISA-N	317.415	0.303	0	40	DCAB	
COc1ccccc1CN(C)CC(=O)N[C@H]1CCCCNC1=O	40513625	HBAOFKVNYYLEPY-AWEZNQCLSA-N	319.405	0.912	0	40	DCAB	
NC(=O)CN1CCC(NC(=O)[C@H]2C[C@H]2c2ccc(F)cc2)CC1	43122440	RWSMDMLYBVGDIQ-GJZGRUSLSA-N	319.380	0.995	0	40	DCAB	
O=C(/C=C/c1ccc2c(c1)OCCO2)N[C@H]1CCS(=O)(=O)C1	48248301	VHXHMKWAWNTVSL-KMOQFTEPSA-N	323.370	0.774	0	40	DCAB	
C[C@@H](Cn1cccn1)NC(=O)NCCN1CCCCCC1=O	48251975	UURVKDOWGYIBFK-ZDUSSCGKSA-N	307.398	0.973	0	40	DCAB	
CC(=O)N1CCC(NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)CC1	48288546	UPOLANPZVBDEHM-HNNXBMFYSA-N	316.357	0.895	0	40	DCAB	
CC(C)(C)c1cc(C(=O)NCCN2CCCS2(=O)=O)[nH]n1	65415551	ONGLKOKFKXYDSD-UHFFFAOYSA-N	314.411	0.473	0	40	DCAB	
CCCOCC(=O)NS(=O)(=O)c1ccc2c(c1)OCCO2	65484455	QGPBNPSLIMWZOV-UHFFFAOYSA-N	315.347	0.689	0	40	DCAB	
C[C@@H](C(=O)N[C@@H]1CCN(c2ccccc2)C1=O)S(C)(=O)=O	68201891	RHEYKRSLWXTSDY-CMPLNLGQSA-N	310.375	0.341	0	40	DCAB	
C[C@@H](C(N)=O)S(=O)(=O)c1nc(CCC2CCCC2)n[nH]1	69300234	DPBPTCZFIGQXQW-QMMMGPOBSA-N	300.384	0.575	0	40	DCAB	
O=C(CN1CCO[C@H](Cn2cccn2)C1)Nc1nncs1	69491929	WLVIPJUWIUMRNU-JTQLQIEISA-N	308.367	0.074	0	40	DCAB	
CCc1nc2n(n1)C[C@@H](NCC(=O)Nc1cc(C)no1)CC2	69652280	LZPQSFNONQGPIU-JTQLQIEISA-N	304.354	0.680	0	40	DCAB	
O=C(O)CCN1CCC(NS(=O)(=O)c2ccccc2)CC1	71794313	UVVMUUQFCCJJFJ-UHFFFAOYSA-N	312.391	0.904	0	40	DCAB	
O=C(Cn1nc2ccccn2c1=O)N1CCO[C@@H]2CCCC[C@@H]21	71805058	YJUBXNVKFSIZFM-QWHCGFSZSA-N	316.361	0.666	0	40	DCAB	
C[C@@H](NS(C)(=O)=O)C(=O)Nc1ccc(Cn2cccn2)cc1	71890310	SQPBBLGLFGMPCW-LLVKDONJSA-N	322.390	0.808	0	40	DCAB	
CC(C)N1C[C@@H](C(=O)N2CCC[C@H](n3cncn3)C2)CC1=O	72234836	JNVUMQDKJFXUMJ-STQMWFEESA-N	305.382	0.699	0	40	DCAB	
COc1ccc([C@@H]2[C@H](C(=O)NCCO)CCC(=O)N2C)cc1	72241994	DSXYKMVGHXBEMK-UKRRQHHQSA-N	306.362	0.713	0	40	DCAB	
Cn1ccc(C(=O)N2CCC[C@](C)(c3[nH]ncc3C(N)=O)C2)n1	72388793	RDUGETFLXBZRTG-HNNXBMFYSA-N	316.365	0.436	0	40	DCAB	
CCc1nc(CN2CCc3ccc(S(N)(=O)=O)cc32)no1	72661409	BLHAXCSMCRGKNS-UHFFFAOYSA-N	308.363	0.842	0	40	DCAB	
CCc1nc2n(n1)C[C@H](NCC(=O)NCc1ccccn1)CC2	75603621	XGFONSYNKLTUQO-CYBMUJFWSA-N	314.393	0.456	0	40	DCAB	
CC(=O)N1CCN([C@H]2CN(CC(=O)N3CCCC3)C[C@H]2C)CC1	76055634	BFMDOGMBRFWSQA-ZBFHGGJFSA-N	322.453	0.093	0	40	DCAB	
O=C(N1CCOC[C@H]1CO)C1(c2ccccc2)CCOCC1	85469677	JNFOURUUHNPRCN-OAHLLOKOSA-N	305.374	0.955	0	40	DCAB	
CN(C1CCCCC1)S(=O)(=O)N1CCOC[C@@H]1C(=O)O	88376752	AJJOPBLCDCRATR-LLVKDONJSA-N	306.384	0.281	0	40	DCAB	
Cc1cc(C)nc(N2CCC[C@@H](C(=O)NCCN(C)C)C2)n1	95473698	VENRUZWPJVCZRT-CQSZACIVSA-N	305.426	0.988	0	40	DCAB	
CN(C)c1ccccc1N(C)CC(=O)N[C@@H]1CCCCNC1=O	95977674	QTFXLVWMMKOJAS-CYBMUJFWSA-N	318.421	0.974	0	40	DCAB	
CN1[C@H](Cn2cncn2)C[C@@H]2CN(C(=O)[C@H]3CCOC3)CC[C@@H]21	96064396	ZSAOXDLSYMPEQR-XGUBFFRZSA-N	319.409	0.236	0	40	DCAB	
CNC(=O)[C@@H]1C[C@H]2CN(Cc3cccs3)C[C@H]2N1C(C)=O	96081540	ZVJPXSWZSIQBIA-FPMFFAJLSA-N	307.419	0.915	0	40	DCAB	
CCOC(=O)C1=NN[C@@H]2C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@@H]12	100916247	HPDVHPKKACYSDP-NEPJUHHUSA-N	315.329	0.684	0	40	DCAB	
NC(=O)c1cc(N2CCn3c(nnc3C(F)(F)F)C2)ccn1	132362403	GRSJZBTUKLJGSO-UHFFFAOYSA-N	312.255	0.811	0	40	DCAB	
CCN1CC[C@@H]2[C@@H](C1)OCCN2C(=O)CCOCC(F)F	252510193	ZDIYFXSVQWQYBN-VXGBXAGGSA-N	306.353	0.980	0	40	DCAB	
COc1ccccc1[C@H]1CNCCN1C(=O)CN1CCCC1=O	257230789	GDXRGKZSMQMANT-CQSZACIVSA-N	317.389	0.791	0	40	DCAB	
CNC(=O)[C@]1(C)CN(C(=O)c2ccc(C(C)C)nc2O)CCO1	257279651	OHPDFUDHHCXXIO-INIZCTEOSA-N	321.377	0.888	0	40	DCAB	
Cc1nc(CC(=O)N2CC[C@H]3OCC(=O)N(C)[C@H]3C2)cs1	257306744	SVQQYOSMGUHCRU-NWDGAFQWSA-N	309.391	0.452	0	40	DCAB	
COCCN1CN(C(=O)[C@@H]2CCc3ccc(OC)cc32)CC1=O	282567580	ZDYFXAJPPAXHRX-CQSZACIVSA-N	318.373	1.000	0	40	DCAB	
COC[C@@]1(CC(=O)N(C)C)CN(Cc2c(C)n[nH]c2C)CCO1	585276126	MEHQIZNSYXCJMI-MRXNPFEDSA-N	324.425	0.722	0	40	DCAB	
Cc1cc(OC2CN(C(=O)Cn3cnc(C)cc3=O)C2)ccn1	1889133907	LDXKWKWMZXMZTF-UHFFFAOYSA-N	314.345	0.545	0	40	DCAB	
COC(=O)c1ccc2c(=O)n(CCCC(=O)O)c(=O)[nH]c2c1	256547	DJRIVGMCYURYGD-UHFFFAOYSA-N	306.274	0.341	0	40	DCAB	
CSc1nc2cc(C)c(C)cc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4830496	NIVGWMZXARPLTJ-RFQIPJPRSA-N	324.402	0.987	0	40	DCAB	
CCn1c(SCC(=O)NC(N)=O)nc2ccccc2c1=O	6093403	HNLRAANYLQELGV-UHFFFAOYSA-N	306.347	0.703	0	40	DCAB	
C[C@H](Sc1nnnn1C)C(=O)Nc1sccc1C(N)=O	8319527	PQYBJCFKYUOTLU-YFKPBYRVSA-N	312.380	0.490	0	40	DCAB	
C[C@@H](Sc1nnnn1C)C(=O)Nc1sccc1C(N)=O	8319530	PQYBJCFKYUOTLU-RXMQYKEDSA-N	312.380	0.490	0	40	DCAB	
Cc1ccc(S(C)(=O)=O)cc1NCC(=O)N1CCOCC1	11036001	DTEPZAOIJYAONR-UHFFFAOYSA-N	312.391	0.669	0	40	DCAB	
O=C(CN1CCC(O)(c2cccnc2)CC1)N1CCOCC1	12113214	ZVAREBBIHQHAJB-UHFFFAOYSA-N	305.378	0.224	0	40	DCAB	
Cn1ccc(NC(=O)CNC(=O)c2ccc3c(c2)OCO3)n1	14899626	IETQXLJBDYRZKG-UHFFFAOYSA-N	302.290	0.517	0	40	DCAB	
COCCNC(=O)C1CCN(c2ccc3nnc(C)n3n2)CC1	20733072	CSHRUIUFFPSTJD-UHFFFAOYSA-N	318.381	0.412	0	40	DCAB	
Cc1ccc(C(=O)N2CCCC[C@H]2CNS(C)(=O)=O)cn1	24685418	FJPGZSRRMMIKIU-ZDUSSCGKSA-N	311.407	0.934	0	40	DCAB	
CCNC(=O)CN(CC)C(=O)c1n[nH]c(=O)c2ccccc12	25273769	PNIXRPQZXRNZQT-UHFFFAOYSA-N	302.334	0.521	0	40	DCAB	
NC(=O)[C@H](c1ccccc1)N1CCN(CC(=O)NC2CC2)CC1	25318729	BETKBAVZZQQIIQ-INIZCTEOSA-N	316.405	0.109	0	40	DCAB	
COC(=O)c1cc(NC(=O)[C@@H](C)S(C)(=O)=O)ccc1F	32926200	OGOCNLPPZUZDAL-SSDOTTSWSA-N	303.311	0.984	0	40	DCAB	
CCc1nnsc1C(=O)NC[C@H](C)N1CCN(CC)CC1	44941493	GGSIGQSOJZPXQC-NSHDSACASA-N	311.455	0.856	0	40	DCAB	
Cc1ccn2c(=O)c(C(=O)NCCN3CCOCC3)cnc2c1	44942654	ZNDHDNFYDOBXKG-UHFFFAOYSA-N	316.361	0.065	0	40	DCAB	
COc1ccccc1CNC(=O)N1CCCN(CC(N)=O)CC1	47672057	PXDSPIZHMWLJCS-UHFFFAOYSA-N	320.393	0.398	0	40	DCAB	
NC(=O)[C@@H]1CCN(CCS(=O)(=O)c2ccc(Cl)cc2)C1	48036426	WJUJTRFLWWNTHT-SNVBAGLBSA-N	316.810	0.921	0	40	DCAB	
CC(=O)N[C@@H](C(=O)NC[C@@H]1CN(CC(C)C)CCO1)C(C)C	48355665	XRKDFMZYIWIQEC-HUUCEWRRSA-N	313.442	0.620	0	40	DCAB	
COCCN(CC(=O)N(C)C)Cc1cc(C)c(C(=O)OC)o1	51922154	MQTYRKZMOLEPNK-UHFFFAOYSA-N	312.366	0.911	0	40	DCAB	
CCCn1nnnc1CN1CCN(C(=O)c2ccoc2C)CC1	56513256	ZAOUASFJEHCALP-UHFFFAOYSA-N	318.381	0.943	0	40	DCAB	
CN(Cc1ccsc1)C(=O)CN(C)[C@H]1CCS(=O)(=O)C1	58343939	BKOKIULYIPTCPD-LBPRGKRZSA-N	316.448	0.825	0	40	DCAB	
CN(C)Cc1cc(CC2(NC3CCN(C)CC3)COC2)no1	67897805	NBWNTTDLLPUVAP-UHFFFAOYSA-N	308.426	0.732	0	40	DCAB	biogenic,in-vitro
CN(C)c1nc(N)nc(CN2CCN(C)c3ccccc3C2)n1	69089150	CFYYCRLYGNDFPO-UHFFFAOYSA-N	313.409	0.972	0	40	DCAB	
NC(=O)COc1cccc(CN[C@@H]2CCc3ncnn3C2)c1	71871757	OCEDIYKFGNHQBO-GFCCVEGCSA-N	301.350	0.247	0	40	DCAB	
CCOCCCN1Cc2nc(N3CCC(O)CC3)ncc2C1=O	72260030	KKWXANCIOCDJQQ-UHFFFAOYSA-N	320.393	0.820	0	40	DCAB	
Cc1cc(Nc2ncccn2)nc([C@@H]2CCN(C(=O)CN)C2)n1	72382989	LOVOBHYYERYHBL-LLVKDONJSA-N	313.365	0.593	0	40	DCAB	
C[C@@]1(c2[nH]ncc2C(N)=O)CCCN(C(=O)c2cnccn2)C1	72388770	YNNNLYGWQMRJPJ-OAHLLOKOSA-N	314.349	0.493	0	40	DCAB	
Cn1cc(CCC(=O)N2CCN([C@H]3CCC[C@H]3O)CC2)cn1	78788840	XYNWXBFIHHGDJA-LSDHHAIUSA-N	306.410	0.410	0	40	DCAB	
CCn1nc2c(cc1=O)CN(c1ncnc3c1cnn3C)CC2	78931376	BSNSNRHISODCLF-UHFFFAOYSA-N	311.349	0.503	0	40	DCAB	
CC(C)N1C(=O)N[C@]2(CCN(CCCc3cnn(C)c3)C2)C1=O	84597344	DTXYBQNMSFIYPC-INIZCTEOSA-N	319.409	0.757	0	40	DCAB	
O=C(CN1C(=O)NC2(CCCC2)C1=O)OCc1ccccn1	89883756	NOMMUZMTGDQHSG-UHFFFAOYSA-N	303.318	0.989	0	40	DCAB	
Cn1cnn(CC(=O)NC[C@@H](O)c2ccc(Cl)s2)c1=O	95457387	GYGXFAGPRHOZTG-SSDOTTSWSA-N	316.770	0.147	0	40	DCAB	
CCOC[C@@]12CCCO[C@@H]1CCN(C(=O)CS(C)(=O)=O)C2	96039458	DTOOTAIKUPWCAU-OCCSQVGLSA-N	319.423	0.465	0	40	DCAB	
CCOC[C@@]12CCCO[C@H]1CCN(C(=O)CS(C)(=O)=O)C2	96039460	DTOOTAIKUPWCAU-JSGCOSHPSA-N	319.423	0.465	0	40	DCAB	
C[C@H](C(=O)N[C@@H]1CCN(c2cnn(C)c2)C1=O)n1cccn1	98010375	NBYHPNZIIRFCFB-ZYHUDNBSSA-N	302.338	0.099	0	40	DCAB	
CC(C)CN1CCO[C@H](CNC(=O)N[C@H](C)Cn2cccn2)C1	107573675	MITDBDPRNMGZKN-HUUCEWRRSA-N	323.441	0.928	0	40	DCAB	
Cc1cc(CNC(=O)COc2ncccn2)nc(N(C)C)n1	224233521	JAFXCBURNULZLN-UHFFFAOYSA-N	302.338	0.336	0	40	DCAB	
CS(=O)(=O)NC[C@H]1CCCCN1C(=O)[C@@H]1[C@H]2CCC[C@H]21	252486715	MLONPSOHYVWXDL-NDBYEHHHSA-N	300.424	0.963	0	40	DCAB	
CC(=O)N1CCC(C(=O)N[C@@H]2CC[C@H]3OCCO[C@H]3C2)CC1	252511080	ZTIODKNBKIEAJC-KFWWJZLASA-N	310.394	0.698	0	40	DCAB	
CNCC(=O)N1CCC2(CC1)CO[C@H](Cc1cnccn1)C2	257228593	FULXUMADTSNUHR-CQSZACIVSA-N	304.394	0.636	0	40	DCAB	
CC(=O)N1CCO[C@@](C)(C(=O)N2CCC(N3CCCC3)CC2)C1	257256963	KNNWLBVNGQCQNR-QGZVFWFLSA-N	323.437	0.711	0	40	DCAB	
CO[C@@H]1CCC[C@@H](NC(=O)CN(C)Cc2cccnc2)[C@H]1O	257294968	QWLPAPRSWDOMRP-IIAWOOMASA-N	307.394	0.558	0	40	DCAB	
CNCCOc1ccc(C(=O)N2C[C@H](O)[C@]3(CCCO3)C2)cc1	257326676	WYDZVTPUHWQCRQ-RDJZCZTQSA-N	320.389	0.651	0	40	DCAB	
CN(CC(=O)N1CCC[C@H](C(=O)O)C1)C(=O)[C@H]1CCCOC1	262210637	PSQJVBJTPXWIBV-RYUDHWBXSA-N	312.366	0.195	0	40	DCAB	
CN(C)C[C@]1(O)CN(C(=O)c2ccc(Cl)cc2)CC[C@H]1O	585286949	YJVNSTGXQDKUSU-HIFRSBDPSA-N	312.797	0.840	0	40	DCAB	
CNC(=O)C[C@@H]1OC(C)(C)C[C@]12CCCN2C(=O)CN(C)C	585287937	ISZHVYMBYUKFCR-BLLLJJGKSA-N	311.426	0.613	0	40	DCAB	
O=C(NC1CCC1)[C@@H]1C[C@@H]2CCN(C(=O)c3cc[nH]n3)C[C@@H]2O1	1565550291	XTSGYIBREYYXGO-BPNCWPANSA-N	318.377	0.698	0	40	DCAB	
CC(C)N(C)Cc1nnc2n1CCCN(C(=O)[C@H]1CCOC1)C2	1565556719	SCSYWSMLTLZDHZ-ZDUSSCGKSA-N	321.425	0.887	0	40	DCAB	
NC(=O)CN1CCC(Oc2nccc(C(F)(F)F)n2)CC1	1888834525	BKBJJWOXAMEOMN-UHFFFAOYSA-N	304.272	0.824	0	40	DCAB	
CN1CCCC[C@]2(CN(C(=O)c3ccccn3)CCO2)C1=O	2037984775	NQOBAHRWZLUMPY-INIZCTEOSA-N	303.362	0.935	0	40	DCAB	
COCC(=O)N1CCc2c(c(COc3cccnc3)nn2C)C1	2055713345	CSFBCWHWQLKXER-UHFFFAOYSA-N	316.361	0.925	0	40	DCAB	
CNC(=O)[C@@]1(n2cccn2)CCCN(C(=O)c2ccncc2)C1	2055771814	AUVXEJLAQJWECN-MRXNPFEDSA-N	313.361	0.656	0	40	DCAB	
Cc1nc(C(=O)N2CCN(C)C[C@]3(CCCC(=O)N3)C2)cs1	2055806660	PAITXCOVYIRTNO-OAHLLOKOSA-N	322.434	0.878	0	40	DCAB	
Cc1nnc(CN2CCN(c3cc(N(C)C)ncn3)CC2)o1	2087124872	QORCZMCLYRWFSD-UHFFFAOYSA-N	303.370	0.556	0	40	DCAB	
COc1ccc(OC)c([C@@H]2C(C(N)=O)=C(C)N=C3N=CNN32)c1	71360	NSPPDCBYVXOHBM-CYBMUJFWSA-N	315.333	0.722	0	40	DCAB	
O=C(CN1C(=O)C(=O)N(C2CCCC2)C1=O)NCc1ccco1	3326515	CCPNUHYHNOTJOW-UHFFFAOYSA-N	319.317	0.629	0	40	DCAB	
O=C(COc1cccc(-n2cnnn2)c1)NCC(F)(F)F	3503733	XYRBEZAFCCYPOV-UHFFFAOYSA-N	301.228	0.720	0	40	DCAB	
Cc1cc(C)cc(S(=O)(=O)NCCn2ncccc2=O)c1	11856388	YQLGCZJTSMMTCV-UHFFFAOYSA-N	307.375	0.839	0	40	DCAB	
Cc1nc(OC(C)C)cc(N2CCN(S(C)(=O)=O)CC2)n1	12224884	IIUWLDKSROPGDH-UHFFFAOYSA-N	314.411	0.654	0	40	DCAB	
COC[C@@H](C)NC(=O)COc1ccc(Cl)cc1C(N)=O	14128831	GNLGNBXADNBWGX-MRVPVSSYSA-N	300.742	0.969	0	40	DCAB	
O=C(/C=C\c1cccc(Br)c1)NC[C@H](O)CO	16980606	YJVWNLQLTQRMHA-WYGGZMRJSA-N	300.152	0.932	0	40	DCAB	
CC(C)c1nc2n(n1)[C@H](C(=O)NC[C@H]1CCCO1)CC(=O)N2	18029852	LXJIJUCVJZREIZ-ZJUUUORDSA-N	307.354	0.580	0	40	DCAB	
CCn1ccc(C(=O)N2CCO[C@H](C(=O)N3CCCCC3)C2)n1	19747149	VQTSOEWYOULHEF-AWEZNQCLSA-N	320.393	0.757	0	40	DCAB	
CCc1ccc(-n2nc(CO)c(C(=O)NC[C@H](C)O)n2)cc1	21173032	MHKBMWBNPDTEFI-JTQLQIEISA-N	304.350	0.433	0	40	DCAB	
C[C@@H](NC(=O)C(C)(C)C)C(=O)N1CCN(C(=O)C2CC2)CC1	25170332	ZDBIEURQGJRHDG-LLVKDONJSA-N	309.410	0.618	0	40	DCAB	
CC1(C)NC(=O)N(CCn2nnc(-c3cccc(F)c3)n2)C1=O	31444620	PBRRAIUBGLBCPA-UHFFFAOYSA-N	318.312	0.810	0	40	DCAB	
COC(=O)Cn1c(=O)nc2n1C(=O)N(c1ccc(F)cc1)C2	32106658	RZLJNKMJJDKPOK-UHFFFAOYSA-N	306.253	0.345	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NCCSC(C)(C)C	33330747	LBBLGNAYLVWLBG-UHFFFAOYSA-N	321.424	0.182	0	40	DCAB	
CCn1cc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c(C(N)=O)n1	36610996	OVCJFJRQNKVWEB-RKDXNWHRSA-N	306.322	0.607	0	40	DCAB	
COC(=O)N1CCC(CNC(=O)c2cn(C)nc2OC)CC1	43982142	NWPXUHNYVJNIEG-UHFFFAOYSA-N	310.354	0.637	0	40	DCAB	
CC(=O)NCc1ccc(C(=O)NC[C@H]2CCS(=O)(=O)C2)cc1	44720113	GWNQVUVFASVABP-CYBMUJFWSA-N	324.402	0.487	0	40	DCAB	
O=C(CN1CCN(c2cnccn2)CC1)NCc1ccco1	44906696	CPHXAJAYMVREMA-UHFFFAOYSA-N	301.350	0.508	0	40	DCAB	
O=C(COC1CCCC1)NCCCn1nc2ccccn2c1=O	53160958	UOIHJNAUZLDEJL-UHFFFAOYSA-N	318.377	0.962	0	40	DCAB	
CSc1nc2ncc(C(=O)N3CCN(C)CC3)c(C)n2n1	54670911	STHNHOLVCUTWMA-UHFFFAOYSA-N	306.395	0.542	0	40	DCAB	
CC(C)N(CCN1C(=O)NC(C)(C)C1=O)Cc1cnn(C)c1	55919903	JNZYRKWLQOUYAP-UHFFFAOYSA-N	307.398	0.961	0	40	DCAB	
O=C(N[C@@H]1CCCCNC1=O)[C@@H]1CC(c2ccccc2)=NO1	56978687	ZJYSXWLUHRLNQB-OCCSQVGLSA-N	301.346	0.965	0	40	DCAB	
CN1C[C@@H](C(=O)NCCc2cc(F)cc3c2OCOC3)CC1=O	57265051	DUAXACSWDVNMHM-NSHDSACASA-N	322.336	0.829	0	40	DCAB	
C[C@@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)N1CCOCC1	58305485	AGJSWIOEVDIANI-LLVKDONJSA-N	320.345	0.435	0	40	DCAB	
CCN(CC)S(=O)(=O)NC[C@@H](C)N1C[C@H](C)O[C@H](C)C1	58328849	YDZVLMYBGIWPJM-UPJWGTAASA-N	307.460	0.660	0	40	DCAB	
COC(=O)[C@@H](C)CN(CCC(=O)NC(N)=O)Cc1ccccc1	58393073	MFAUUIAXXWTURW-LBPRGKRZSA-N	321.377	0.883	0	40	DCAB	
Cn1cc([C@H]2C[C@@H]2C(=O)N2CCN(c3ncccn3)CC2)cn1	65523219	KSRFRVWLOYZLSV-KGLIPLIRSA-N	312.377	0.662	0	40	DCAB	
COc1ccccc1[C@H](C)N(C)C(=O)Cn1[nH]c(=O)ccc1=O	69391555	IDTIRBFZNVMHEW-NSHDSACASA-N	317.345	0.765	0	40	DCAB	
Cc1nnc2n1CCN(CC(=O)NCCc1ccsc1)C2	69486196	OQXNGAIQPKXVPZ-UHFFFAOYSA-N	305.407	0.823	0	40	DCAB	
CCN(CCNC(=O)Cn1c(=O)n(C)c2ccccc21)C1CC1	69530359	YSNPRRCYBUOFDL-UHFFFAOYSA-N	316.405	0.941	0	40	DCAB	
C[C@H](NC(=O)NC[C@H](C)N1CCOCC1)C(=O)N1CCCC1	70018881	VGZXUBOQIBZBAD-STQMWFEESA-N	312.414	0.017	0	40	DCAB	
Cc1cc(C(=O)Nc2cc(C)nn2C)nc(N2CCOCC2)n1	71195476	ZVRDFRGOBLTGIQ-UHFFFAOYSA-N	316.365	0.916	0	40	DCAB	
Cn1ccnc1CN1CCO[C@H](c2ccc(C(N)=O)cn2)C1	72388013	VBEYDUIBPSJPHR-ZDUSSCGKSA-N	301.350	0.488	0	40	DCAB	
C[C@@H]1CN(C(=O)c2ccc(CS(C)(=O)=O)o2)C[C@H]1N(C)C	76051580	CKVKLNVMZDNPPO-ZYHUDNBSSA-N	314.407	0.846	0	40	DCAB	
Cn1c(COC(=O)C=C(C2CC2)C2CC2)cc(=O)n(C)c1=O	84303541	CSCXPXNHIAXHAH-UHFFFAOYSA-N	304.346	0.874	0	40	DCAB	
COc1nc(C)cc(C)c1-c1noc(CNS(C)(=O)=O)n1	95431104	JACPBNRSHUWVRF-UHFFFAOYSA-N	312.351	0.806	0	40	DCAB	
Cc1cnc2n1CCN(C)C21CCN(S(=O)(=O)C2CC2)CC1	96037009	HHMUKDWIZFLIMJ-UHFFFAOYSA-N	324.450	0.920	0	40	DCAB	
CCS(=O)(=O)N1CC[C@@H](N(C)C)[C@@H]1Cc1cnn(C)c1	96200931	GWGFEFKUSVVASN-OLZOCXBDSA-N	300.428	0.317	0	40	DCAB	
COc1ccc(Cn2cc(C(=O)NCC(OC)OC)nn2)cc1	96511702	GAWVPGPNDNYTBB-UHFFFAOYSA-N	320.349	0.684	0	40	DCAB	
CCS(=O)(=O)c1cc(=O)n(CC(=O)O)nc1-c1ccccc1	96532012	VJMYEXXVBKULBF-UHFFFAOYSA-N	322.342	0.789	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1(CO)C(=O)O	218477284	NTHUQFATVDELME-DMDPSCGWSA-N	302.323	0.790	0	40	DCAB	
COCCNC(=O)[C@H]1CN(Cc2cc(C)on2)Cc2cncn21	247884940	DBRHEUTXYNMWBV-CQSZACIVSA-N	319.365	0.499	0	40	DCAB	
CNC(=O)[C@H]1CN(Cc2ncc[nH]2)CCN(C2CCOCC2)C1	257224597	FCMJRBOQCBVAMG-ZDUSSCGKSA-N	321.425	0.069	0	40	DCAB	
CN(C)S(=O)(=O)N1CCC[C@@H]1c1nccnc1-c1cc[nH]n1	257255942	KJMMNTWATUHDJE-LLVKDONJSA-N	322.394	0.810	0	40	DCAB	
NC(=O)CN1CCC(c2cncc(Nc3ncccn3)n2)CC1	257294539	QUQAXRNCTIELGW-UHFFFAOYSA-N	313.365	0.675	0	40	DCAB	
Cn1cc(N2CC[C@@H](NC(=O)c3cc(C(=O)O)co3)C2=O)cn1	262368291	LDHDLAVABVPNBE-SNVBAGLBSA-N	318.289	0.247	0	40	DCAB	
CC(C)NC(=O)[C@@H]1COC2(CN(C(=O)[C@@H]3C[C@H]3C)C2)CN1C	575403644	IFUSJILWWFKOOV-UPJWGTAASA-N	309.410	0.079	0	40	DCAB	
Cc1cc(NC2CCN(CC(=O)N3CCOCC3)CC2)ncn1	1888834017	MLTKVSVZTKZOQE-UHFFFAOYSA-N	319.409	0.520	0	40	DCAB	
NC(=O)CN1C[C@H]2CN(c3ccc(-c4ccccc4)nn3)C[C@H]2C1	1888849757	GBTZJTBNZZTGEZ-GASCZTMLSA-N	323.400	0.997	0	40	DCAB	
c1cnc(C[C@@H]2COCCN(c3ncnc4[nH]cnc34)C2)cn1	2037843324	BGYPPFVOACAOEN-NSHDSACASA-N	311.349	0.838	0	40	DCAB	
O=S(=O)(NC1CCN(c2ncnc3n[nH]cc23)CC1)C1CC1	2086865020	BDMRKMUXPWYZRR-UHFFFAOYSA-N	322.394	0.404	0	40	DCAB	
CCS(=O)(=O)c1ccc2oc(=O)c(CCC(=O)O)nc2c1	316433	LCFQDQOSXRJLDV-UHFFFAOYSA-N	311.315	0.999	0	40	DCAB	
O=C(OCC(=O)N1CCNC1=O)c1ccc2c(c1)OCCO2	4925515	KFMFKXARVOFTKW-UHFFFAOYSA-N	306.274	0.166	0	40	DCAB	
O=C(C[C@@H]1SC(=O)NC1=O)Nc1ccc(O)cc1C(=O)O	5347004	BYRZLSQEYQPUKJ-QMMMGPOBSA-N	310.287	0.771	0	40	DCAB	
COC(=O)CNC(=O)[C@@H]1CC(=O)N(c2ccccc2OC)C1	12391974	SLICURBJVHIJOA-SNVBAGLBSA-N	306.318	0.337	0	40	DCAB	
CC(=O)NCCNC(=O)c1sc2nc(C)[nH]c(=O)c2c1C	12762281	KLLUUPBWKYFCII-UHFFFAOYSA-N	308.363	0.467	0	40	DCAB	
CCN1CCN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)CC1	13688854	GJTDNBNRKNMHPO-OKILXGFUSA-N	319.405	0.492	0	40	DCAB	
Cc1cc(=O)n2c(n1)SC[C@@H]2CC(=O)N1CCN(C)CC1	14031438	YWQOUNULILBYME-NSHDSACASA-N	308.407	0.363	0	40	DCAB	
CCn1nnnc1S[C@H](C)C(=O)Nc1ncnc2nc[nH]c12	14197395	APBRZEDZHBHADF-ZCFIWIBFSA-N	319.354	0.479	0	40	DCAB	
CC(=O)NCCNC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1	20745382	HRFYUUTUFQEKGE-LLVKDONJSA-N	323.780	0.945	0	40	DCAB	
COC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1ccc2c(c1)CCO2	25031817	GTIFOVXXGCBQPR-GFCCVEGCSA-N	318.329	0.125	0	40	DCAB	
CNC(=O)c1ccc(CNC(=O)NCCN2CCOCC2)cc1	26182295	CRDLGIXIMLUOHY-UHFFFAOYSA-N	320.393	0.178	0	40	DCAB	
Cc1nn(C)c(Cl)c1CNC1CCN(S(C)(=O)=O)CC1	30656114	UVVAGWGHKDQMQX-UHFFFAOYSA-N	320.846	0.896	0	40	DCAB	
O=C(NC[C@@H]1CCCO1)[C@H]1CC(=O)N(Cc2ccccn2)C1	40505024	BEBWTLSUXDOMHB-JSGCOSHPSA-N	303.362	0.725	0	40	DCAB	
CC(=O)N1CCN(C(=O)Cn2ccc(C(F)(F)F)n2)CC1	44866954	XOWAMZBOUPKLLP-UHFFFAOYSA-N	304.272	0.593	0	40	DCAB	
CCn1cnnc1CNC(=O)c1ccccc1S(C)(=O)=O	47020618	UEIRGKAVJMQYBS-UHFFFAOYSA-N	308.363	0.632	0	40	DCAB	
C[C@]1(C(=O)NC2CCN(CC(N)=O)CC2)CC1(Cl)Cl	48273485	FPRVGAWIUNRCAM-LLVKDONJSA-N	308.209	0.636	0	40	DCAB	
O=C(Cn1cnnn1)N[C@@H](c1ccc2c(c1)OCCO2)C1CC1	59852182	FCSQYZGEQXZEQS-OAHLLOKOSA-N	315.333	0.712	0	40	DCAB	
Cc1ccnn1CCNC(=O)C(=O)Nc1ccc(C(=O)O)cc1	61720909	LWLSCUWSJXMSNB-UHFFFAOYSA-N	316.317	0.645	0	40	DCAB	
O=C(Cn1ccc(C(F)(F)F)n1)NCC(=O)Nc1cn[nH]c1	69486630	OLXHPZVUGHLEAJ-UHFFFAOYSA-N	316.243	0.380	0	40	DCAB	
CCn1ccnc1CN1CCCN(C(=O)[C@H]2CCOC2)CC1	69738381	JPQFCFXSERROLL-AWEZNQCLSA-N	306.410	0.974	0	40	DCAB	
NC(=O)C(NC(=O)CCc1ccc(C(F)(F)F)cc1)C(N)=O	69771654	UPEDSFVTWXNADS-UHFFFAOYSA-N	317.267	0.093	0	40	DCAB	
CS(=O)(=O)CCNC(=O)N[C@@H]1CCN(c2ccccc2)C1	78605073	YNWNRUGEIBJFHQ-GFCCVEGCSA-N	311.407	0.609	0	40	DCAB	
Cc1ccc(CC(=O)N2CCN([C@@H]3CCC[C@H]3O)CC2)cn1	78788588	MNOAHQQMJCDZOZ-HZPDHXFCSA-N	303.406	0.990	0	40	DCAB	
Cc1cc(C(=O)N2CCC[C@H](c3cc(C(N)=O)[nH]n3)C2)no1	78901284	LECIPDUAYYNMQK-VIFPVBQESA-N	303.322	0.825	0	40	DCAB	
O=C(Cn1nnnc1CCCc1ccccc1)N1CCOCC1	80292990	LFSXKTBVEPSKLY-UHFFFAOYSA-N	315.377	0.707	0	40	DCAB	
O=C(O)CN1CCOC[C@@]2(C[C@H](CNc3ccccn3)CO2)C1	96078543	VPCCKQLHEIVFQD-CZUORRHYSA-N	321.377	0.686	0	40	DCAB	
O=C(c1ccoc1)N1C[C@@H]2OCCN(c3cnccn3)[C@@H]2C1	96081788	JAPSWFDNSWBKKF-OLZOCXBDSA-N	300.318	0.799	0	40	DCAB	
CN(C)CC(=O)N1CC[C@]2(CCN(Cc3ccccn3)C2=O)C1	96159490	ADNRSDPGWLQKHD-QGZVFWFLSA-N	316.405	0.594	0	40	DCAB	
CS(=O)(=O)N1C[C@@H]2COC[C@]2(Cc2nnc(C3CC3)o2)C1	96208055	VUZIPNSZZBDKRA-MFKMUULPSA-N	313.379	0.398	0	40	DCAB	
CN(C)C(=O)CN1C(=O)C[C@H]2[C@H]1CCN2C(=O)c1cscn1	96246025	JQOJNXQXCURBLD-MNOVXSKESA-N	322.390	0.047	0	40	DCAB	
CN(Cc1cnn(C)c1)C(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O	102181188	NLIWOQVRXCFMNT-BETUJISGSA-N	318.377	0.554	0	40	DCAB	
Cc1cccc(C(=O)N2CCN(C(=O)CN3CCCC3)CC2)n1	103122470	GNXAHIZBTUIZOA-UHFFFAOYSA-N	316.405	0.770	0	40	DCAB	
Cn1ccnc1-c1cnc([C@@H]2CCCN2S(C)(=O)=O)cn1	257223938	DZPDNGGBOHAZHH-LBPRGKRZSA-N	307.379	0.974	0	40	DCAB	
COCCNS(=O)(=O)c1ccc(OCC(=O)O)c(Cl)c1	353124936	KVMIAKFTTSTJSV-UHFFFAOYSA-N	323.754	0.728	0	40	DCAB	
Cc1c(S(=O)(=O)N2CC3(CCC3)[C@@H]3COC[C@H]32)cnn1C	568847172	NSMMMULRAKSVKA-VXGBXAGGSA-N	311.407	0.918	0	40	DCAB	
COCCN1C[C@]2(CCCCN2C(=O)c2cc[nH]n2)CC1=O	1565549733	AQVSFEVPRYAZOK-HNNXBMFYSA-N	306.366	0.653	0	40	DCAB	
Cc1nc(CN2CCO[C@H](C(=O)N3CCSCC3)C2)co1	1888900794	FIVNCUNMUDQIHF-ZDUSSCGKSA-N	311.407	0.759	0	40	DCAB	
CN(C)Cc1noc2c1C[C@@H](NC(=O)c1ncccn1)CC2	2055734703	MOUMSDGVPGPNFK-JTQLQIEISA-N	301.350	0.814	0	40	DCAB	
O=S(=O)(NCc1nnc2n1CCCCC2)N1CCCCC1	42674983	KOMYBLHNJLNQBG-UHFFFAOYSA-N	313.427	0.825	0	40	DCAB	
COC(=O)c1cccc(S(=O)(=O)NCCn2ccnc2)c1	24358177	SGFGQFFAWQWIMD-UHFFFAOYSA-N	309.347	0.648	0	40	DCAB	
COC(=O)[C@@H]1CCCN1C(=O)[C@H]1CSC(C)(C)N1C=O	1761405	NEFIMXLPXAXKDO-VHSXEESVSA-N	300.380	0.460	0	40	DCAB	
CNS(=O)(=O)c1ccc(CCC(=O)Nc2cnn(C)c2)cc1	25306289	RKNOIVLAAWZCSC-UHFFFAOYSA-N	322.390	0.900	0	40	DCAB	
Cc1n[nH]c(=O)c2c(NC(=O)CN3CCC(O)CC3)oc(C)c12	25810302	UNXQYDBPEWOFPA-UHFFFAOYSA-N	320.349	0.528	0	40	DCAB	
Cc1cccc(-n2nnc(C(=O)NC(C)(C)C(N)=O)c2C)c1	57258408	BRNZKKIBESZLNO-UHFFFAOYSA-N	301.350	0.878	0	40	DCAB	
CCNC(=O)NC(=O)CNC1(c2noc(C)n2)CCCCC1	58179652	FCLAWPUOQTURQT-UHFFFAOYSA-N	309.370	0.973	0	40	DCAB	
COCCN(Cc1ccccn1)C(=O)C1=NN(C)C(=O)CC1	58279331	ZQSSIMPXXATIJW-UHFFFAOYSA-N	304.350	0.665	0	40	DCAB	
COc1cc(N2CC[C@@H]3[C@@H]2CCN3C(=O)c2ccno2)ncn1	107200652	PJSPJNGRXFNNRD-WDEREUQCSA-N	315.333	0.967	0	40	DCAB	
Cc1cc(F)ccc1C(=O)NC[C@H](Cc1cnn(C)c1)C(N)=O	95450669	QKPKQMOWOOWBEN-LBPRGKRZSA-N	318.352	0.942	0	40	DCAB	
C[C@H](CCO)NS(=O)(=O)c1ccc(Br)cn1	95441204	YMQUATIMYGVLMI-SSDOTTSWSA-N	309.185	0.893	0	40	DCAB	
CC[C@@H]1CN(C(=O)CN(C)c2ncnc3[nH]cnc23)CCO1	63734359	BFLNBQHTBHMBQK-SNVBAGLBSA-N	304.354	0.427	0	40	DCAB	
CCn1nc2ccc(S(=O)(=O)N3CCCCC3)cn2c1=O	65198680	PDIXIZRCYDJVGB-UHFFFAOYSA-N	310.379	0.691	0	40	DCAB	
O=C(NCCN1C(=O)Cc2ccccc21)C(=O)Nc1cccnc1	65622816	FUWKFCLTIZKLPM-UHFFFAOYSA-N	324.340	0.726	0	40	DCAB	
CSCc1ccc(C(=O)NCCCS(N)(=O)=O)cc1	69351039	XAIXQAMEHBRYBL-UHFFFAOYSA-N	302.421	0.958	0	40	DCAB	
O=C([C@@H]1CCS(=O)(=O)C1)N1CCCC[C@H]1Cn1cccn1	69709358	ZVPPBTCABTXUDH-OLZOCXBDSA-N	311.407	0.699	0	40	DCAB	
CN(C)C[C@@H]1CN(C[C@H](O)COCc2ccccc2)CCO1	69814269	YUKYWKABRJISOK-DLBZAZTESA-N	308.422	0.827	0	40	DCAB	
O=C1CO[C@H]2CN(Cc3ncc[nH]3)C[C@H]2N1Cc1ccncc1	67897140	NFTMSKGKFBHRRJ-KGLIPLIRSA-N	313.361	0.417	0	40	DCAB	biogenic,in-vitro
Cc1nc(C)n([C@H]2CCCN(C(=O)C3=NNC(=O)CC3)C2)n1	72235199	OOVMOGFPRHIQBN-NSHDSACASA-N	304.354	0.324	0	40	DCAB	
Cc1c(C(=O)N2CC[C@H](c3nn[nH]n3)C2)sc2nccn12	1548766317	VNLZFPWIRCXXPZ-QMMMGPOBSA-N	303.351	0.847	0	40	DCAB	
COc1nc(C)cc(N2CCC[C@](O)(Cc3nncn3C)C2)n1	1548936759	UIJVBIUTLUHZFZ-HNNXBMFYSA-N	318.381	0.496	0	40	DCAB	
COc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(N)=O)cc1C	28209682	MCZHUGRKSKDLAL-SNVBAGLBSA-N	312.347	0.169	0	40	DCAB	
CCN1C(=O)C(=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21	409143055	UDWKPVFVQBBQAA-UHFFFAOYSA-N	313.313	0.857	0	40	DCAB	
O=C(CN1CCC(C(=O)NC2CC2)CC1)NC[C@@H]1CCCO1	56511414	QAJHLNGXOQWUDF-AWEZNQCLSA-N	309.410	0.272	0	40	DCAB	
O=C(C[C@H](CN1CCOCC1)C(=O)O)Nc1cccc(O)c1	71283531	SKKJEUBIZISPFK-LLVKDONJSA-N	308.334	0.754	0	40	DCAB	
CC1(C)NC(=O)N(CCCSCc2nnnn2C2CC2)C1=O	78555676	HTXAVENTCLHFSR-UHFFFAOYSA-N	324.410	0.962	0	40	DCAB	
CCOC(=O)C1=C(C)N=C(NN)N[C@@H]1c1ccc(O)c(OC)c1	33728452	AZSSLESZYJSTAF-CYBMUJFWSA-N	320.349	0.702	0	40	DCAB	
COc1ccccc1CC(=O)N[C@H]1CCc2n[nH]c(=O)cc2C1	225785765	MXFAWPJYDFLAKB-ZDUSSCGKSA-N	313.357	0.995	0	40	DCAB	
COC(=O)CN1CCN(C(=O)Cc2ccc(F)c(F)c2)CC1	195578166	NWJNJDAPJQZQQZ-UHFFFAOYSA-N	312.316	0.825	0	40	DCAB	
CN(C)C[C@@H]1CC[C@]2(COCCN(C(=O)c3ccnnc3)C2)O1	96160197	AGZXWCRDUURJNE-HOCLYGCPSA-N	320.393	0.428	0	40	DCAB	
Cn1cc(N2C(=O)CC[C@@H]3[C@H]2CCN3Cc2nccn2C)cn1	96186480	ZGGHNWCRKHFZQI-ZIAGYGMSSA-N	314.393	0.924	0	40	DCAB	
O=C(NC1CC1)N1CCc2ncnc(N3CCOCC3)c2CC1	96255750	QBASRLRYESJAMK-UHFFFAOYSA-N	317.393	0.586	0	40	DCAB	
CN(C(=O)Cn1ccnc1)[C@@H]1CCC[C@@H](N2CCCC2)[C@@H]1O	257220840	DMJWAKPVJHGGCR-IIAWOOMASA-N	306.410	0.719	0	40	DCAB	
Cc1ccc(=O)n(CC(=O)N2CCC[C@@H](c3cnccn3)C2)n1	257267521	MHQDOEAZLKVCRK-CYBMUJFWSA-N	313.361	0.748	0	40	DCAB	
O=C(CN1C(=O)CCC1=O)NC[C@]1(O)CCc2ccccc2C1	85559835	DGIIBBBNFMOPER-KRWDZBQOSA-N	316.357	0.172	0	40	DCAB	
CCNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(OC)c(C)c1	298655222	BQICLSCAYBKVNG-SNVBAGLBSA-N	300.380	0.807	0	40	DCAB	
CCN(C(=S)Nc1ccccc1)[C@H]1CS(=O)(=O)C[C@@H]1O	575419966	BTHNQXJYKBFVQR-RYUDHWBXSA-N	314.432	0.863	0	40	DCAB	
O=C(C[C@@H]1C[C@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@H]2O1)N1CCC1	585109640	YDEMSAIPHDXCDV-ZYMYPMDRSA-N	320.389	0.117	0	40	DCAB	
Cc1ccc(N2C[C@H]3CN(C(=O)c4cnccn4)C[C@@H]3C2)nn1	503774032	AORNGTDMAZXZDI-STQMWFEESA-N	310.361	0.783	0	40	DCAB	
NC(=O)CN1CCCN(C(=O)[C@@H]2C[C@@H]2c2ccccc2)CC1	71829248	BFWDDZMVZGGZHA-HUUCEWRRSA-N	301.390	0.810	0	40	DCAB	
C[C@H]1CN(C(=O)CN2CCC(N3CCN(C)C3=O)CC2)CCO1	75131502	CCVYHBIOYDPFTK-ZDUSSCGKSA-N	324.425	0.066	0	40	DCAB	
COC(=O)c1ccc(S(=O)(=O)NC[C@](C)(O)C2CC2)cc1	75170332	KSPMJVNTQATLPR-AWEZNQCLSA-N	313.375	0.913	0	40	DCAB	
CCn1cnnc1CNC(=O)NCc1ccc(C(N)=O)cc1	41219563	SWBIZHIUOAWAIX-UHFFFAOYSA-N	302.338	0.396	0	40	DCAB	
O=S(=O)(N[C@@H]1CCCN(c2ncc(F)cn2)C1)C1CC1	1889098655	GEPVPLBIIDRSSO-SNVBAGLBSA-N	300.359	0.666	0	40	DCAB	
Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2)n(C)c1=O	67887	BTYXQLGBPSPXHT-UHFFFAOYSA-N	313.317	0.072	0	40	DCAB	
OC[C@@H]1O[C@H](Oc2cccc3ccccc23)[C@H](O)[C@H](O)[C@H]1O	2545157	CVAOQMBKGUKOIZ-RBZJEDDUSA-N	306.314	0.019	0	40	DCAB	
Cc1cc2ncn(C[C@H](O)CN3CCNC(=O)C3)c2cc1C	51114707	CVGOOBIETGFFDX-CYBMUJFWSA-N	302.378	0.446	0	40	DCAB	
COCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3C2)CC1	40542326	IMSLPCFCLJWINA-AWEZNQCLSA-N	318.373	0.555	0	40	DCAB	
C[C@H]1CN(CCOc2ccc(S(N)(=O)=O)cc2)[C@H](C)CO1	40501500	VXAHUUUEDGPKPC-NEPJUHHUSA-N	314.407	0.822	0	40	DCAB	
CN1C[C@@H](C(=O)NCc2ccc(N3CCOCC3)nc2)CC1=O	32296078	HBRJBYSAAGYQJB-ZDUSSCGKSA-N	318.377	0.013	0	40	DCAB	
CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)OC)c1	22987864	QMBSPLQPOPZHHE-UHFFFAOYSA-N	301.320	0.315	0	40	DCAB	
O=S(=O)(c1cccn2c(=S)[nH]nc12)N1CCOCC1	1425145	IRRUVYOXWCDPNP-UHFFFAOYSA-N	300.365	0.413	0	40	DCAB	
CN(C)CCCNC(=O)C(=O)NC1CC(C)(C)NC(C)(C)C1	4957277	BWFZQCRIVWXPAN-UHFFFAOYSA-N	312.458	0.480	0	40	DCAB	
O=C(O)[C@H](Cc1cnc[nH]1)NC[C@@H](O)COc1ccccc1	6622733	LLNFAFYDXKAKCD-OCCSQVGLSA-N	305.334	0.435	0	40	DCAB	
Cn1c(=O)c2c(nc(Cl)n2CC(=O)c2ccc[nH]2)n(C)c1=O	7778409	OQLIEBAVIIQROA-UHFFFAOYSA-N	321.724	0.298	0	40	DCAB	
CCOC(=O)C1=C(CSc2cccc[n+]2[O-])NC(=O)NC1	26093529	NTAZDLPZQMOJDD-UHFFFAOYSA-N	309.347	0.542	0	40	DCAB	
CNCc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)NC(C)C)nn1	8299209	BEZNQMSPIUMWNR-CFVMTHIKSA-N	320.441	0.233	0	40	DCAB	biogenic,in-vitro
CC(=O)N1CCC(NC(=O)Cn2nnnc2C(C)(C)C)CC1	58283599	XXDWPHOTWKEYSS-UHFFFAOYSA-N	308.386	0.098	0	40	DCAB	
O=C1NCCN(Cc2cccnc2)[C@@H]1CC(=O)N1CCCCO1	55359063	XYWLOZUEDOWYQT-CQSZACIVSA-N	318.377	0.326	0	40	DCAB	
CCOC(=S)NS(=O)(=O)c1cccc(CC(=O)O)c1	105431968	DXXSFYZUGHZNFW-UHFFFAOYSA-N	303.361	0.913	0	40	DCAB	
CCCCN(CC(N)=O)S(=O)(=O)c1cccc(C(=O)O)c1	37837238	CNLFLVXYAAKCDT-UHFFFAOYSA-N	314.363	0.661	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(Cn2cccn2)o1	27981249	CQGKBJQSXAXZAM-SNVBAGLBSA-N	309.347	0.441	0	40	DCAB	
CCNS(=O)(=O)[C@@H]1CCN(C[C@@H](C)Cc2ccnn2C)C1	96009254	LFCDOXOSGOEENP-GXTWGEPZSA-N	314.455	0.612	0	40	DCAB	
CCCOC(=O)CNC(=O)c1c(Br)nn(C)c1N	65494614	BCRLJDWDCXWVCR-UHFFFAOYSA-N	319.159	0.448	0	40	DCAB	
COc1ccc([C@H](C)NC(=O)CC[C@H]2NC(=O)NC2=O)cc1F	65611028	XHTFJVBPYVUPCW-GZMMTYOYSA-N	323.324	1.000	0	40	DCAB	
CS(=O)(=O)NCCSc1nnnn1C1CCCCC1	71884073	WTCNLTHWWYBMGY-UHFFFAOYSA-N	305.429	0.820	0	40	DCAB	
COC(=O)CNC(=O)CSc1nc(-c2ccccc2F)n[nH]1	8325026	KKYPZCUZDUDDIQ-UHFFFAOYSA-N	324.337	0.992	0	40	DCAB	
CCN1CCC(NC(=O)CN2CCc3cncnc3C2)CC1	69582862	PENDUIFXYSBQOH-UHFFFAOYSA-N	303.410	0.435	0	40	DCAB	
Cn1cc(CN[C@@H]2CS(=O)(=O)C[C@H]2N2CCCCC2)cn1	69620176	ALNJXDMZEDWIBV-ZIAGYGMSSA-N	312.439	0.161	0	40	DCAB	
Cc1cc(C)n2cc(CN3CCN(C[C@@H](C)O)CC3)nc2n1	72267383	OGWWRERKTWKSMO-CQSZACIVSA-N	303.410	0.845	0	40	DCAB	
CNC(=O)[C@H](NC(=O)Cn1ccc(C)cc1=O)c1ccccc1	84247980	QZAFVKXGZVBRJD-MRXNPFEDSA-N	313.357	0.760	0	40	DCAB	
COCCOc1ccc(NC(=O)N[C@H]2CCCCNC2=O)cn1	95950643	OVGYWMSAWWJLMZ-LBPRGKRZSA-N	322.365	0.897	0	40	DCAB	
COc1cc(CC(=O)O[C@H]2CNC(=O)C2)cc(OC)c1OC	89426530	YGGCZBLBJHYLGH-SNVBAGLBSA-N	309.318	0.687	0	40	DCAB	
CN1CC[C@H](C(=O)N2CCCN(Cc3nccn3C)CC2)C1	75131356	ZXCLYOOJDPGGBH-AWEZNQCLSA-N	305.426	0.406	0	40	DCAB	
COCC1(C(=O)N2CCC[C@@H](Cn3cncn3)C2)CCOCC1	557538970	ZDCZKMCXRDHAKB-CQSZACIVSA-N	322.409	0.960	0	40	DCAB	
C[C@@H]1CCO[C@@H]1C(=O)NS(=O)(=O)c1ccc2nn[nH]c2c1	408504932	VZAUCLZYBLIZHT-HQJQHLMTSA-N	310.335	0.188	0	40	DCAB	
Cn1cc(N2Cc3nc(N4CCOCC4)ncc3C2=O)cn1	46087975	CSVPAFAEHFUVJP-UHFFFAOYSA-N	300.322	0.207	0	40	DCAB	
O=S(=O)(NCCOCCO)c1cccc(Br)c1	40826013	DITWPDQTAAIZQI-UHFFFAOYSA-N	324.196	0.736	0	40	DCAB	
C[C@H]1CN(C)CCN1CC1CCN(C(=O)c2cnccn2)CC1	85468088	DPCNFZFMBYJARG-AWEZNQCLSA-N	317.437	0.965	0	40	DCAB	
Nc1nccnc1C(=O)NCCn1ncc2ccccc2c1=O	40818846	YCFPVRPTHJBLHW-UHFFFAOYSA-N	310.317	0.199	0	40	DCAB	
CC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC[C@@H](O)CN(CCO)CCO)C2	225607720	YFIFEYBQMMKHOO-JKQORVJESA-N	315.454	0.865	0	40	DCAB	
CNC(=O)[C@@H]1C[C@H]2CN(Cc3cnn(C)c3)C[C@H]2N1C(C)C	96054225	AWLVUEKPDHPKAE-SOUVJXGZSA-N	305.426	0.449	0	40	DCAB	
CN(C)C(=O)NCc1nnc2n1CCN(Cc1nccs1)C2	96058937	UOFREGOLILYIFX-UHFFFAOYSA-N	321.410	0.522	0	40	DCAB	
Cn1cc(NC(=O)COc2ccc(-c3nnn(C)n3)cc2)cn1	96232781	DMMSRLCVOCFSOJ-UHFFFAOYSA-N	313.321	0.628	0	40	DCAB	
Cc1ccc(CN2CCC3(CC2)C(=O)N(CCO)CCN3C)o1	96050079	RDNFBQYEJMYMKG-UHFFFAOYSA-N	321.421	0.689	0	40	DCAB	
Cn1cc(N2C(=O)CC[C@@H]3[C@H]2CCN3C(=O)[C@@H]2CCCO2)cn1	96186518	WXOQBEKTWCPGDM-MCIONIFRSA-N	318.377	0.695	0	40	DCAB	
CN(C)C(=O)CN1CC[C@H]2CN(C3CCOCC3)C[C@@H]2C1=O	96249053	UKRHWVYTOFLVRL-JSGCOSHPSA-N	309.410	0.034	0	40	DCAB	
CC(C)(C(=O)N1CCO[C@@H](c2cccc(N)n2)C1)n1cncn1	257248828	JFKFFTAMURWGCK-GFCCVEGCSA-N	316.365	0.591	0	40	DCAB	
CCc1noc(CCC(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)n1	257228869	FVPNSODYEOXYQN-VXGBXAGGSA-N	308.382	0.232	0	40	DCAB	
CNC(=O)[C@@]1(C)CN(C(=O)c2cnc(C(C)C)nc2)CCO1	257263896	LRXAWQUJSMOAAQ-OAHLLOKOSA-N	306.366	0.577	0	40	DCAB	
CC(=O)N1CCC(N2CCN3[C@H](CN(C)CC3(C)C)C2)CC1	253403824	QMLLBBFLHVDBAP-MRXNPFEDSA-N	308.470	0.708	0	40	DCAB	biogenic,in-vitro
CN1CCN(C(=O)c2ccc3c(c2)CCC3)C[C@@H](C(N)=O)C1	257206163	BCDFBHXTTHFHCG-HNNXBMFYSA-N	301.390	0.664	0	40	DCAB	
Cc1ccc(C(=O)N[C@@H]2CC[C@@H](N3CCOCC3)[C@@H]2O)cc1	257319325	VRWWTVSLFAHBDM-BZUAXINKSA-N	304.390	0.949	0	40	DCAB	
CC(=O)Nc1nc(C(=O)NCc2nnc3n2CCC3)cs1	32058997	LFLGUMNUAQJAFH-UHFFFAOYSA-N	306.351	0.569	0	40	DCAB	
O=C(NCCOc1cc(N2CCOCC2)ncn1)C1CCCC1	38908509	QKJXVFBPAQMISQ-UHFFFAOYSA-N	320.393	0.998	0	40	DCAB	
CC1=CC[C@](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)(C(C)C)CC1	1534691112	XPGTUBASZXRFTI-VJQRDGCPSA-N	316.394	0.328	0	40	DCAB	
CC(=O)Nc1cccc(NC(=O)C(=O)NCCCN(C)C)c1	5250809	JIGXDILBQCBSCD-UHFFFAOYSA-N	306.366	0.651	0	40	DCAB	
COCCNC(=O)Cn1ncc2c3oc(C)cc3n(C)c2c1=O	12131818	KYZQJYCRLZXOMJ-UHFFFAOYSA-N	318.333	0.552	0	40	DCAB	
NC(=O)CNC(=O)[C@H]1[C@@H]2[C@H]1CC[C@@]21CC(=O)c2ccccc2O1	19374561	BKAAXHPLZVCZBW-MWHMUSMRSA-N	314.341	0.648	0	40	DCAB	
CNC(=O)[C@@]1(C)CN(C(=O)c2c3c(nn2C)CCCC3)CCO1	19746938	HFPFFIOHNWSABV-MRXNPFEDSA-N	320.393	0.276	0	40	DCAB	
Cc1nc(C)c(C(=O)N2CC(C(=O)N3CCN(C)CC3)C2)o1	19747474	CISYPIMMZJWCHF-UHFFFAOYSA-N	306.366	0.137	0	40	DCAB	
N[C@H](CS[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O)C(=O)O	6883260	YCCBGHMBQCJRCB-NXEZZACHSA-N	312.322	0.603	0	40	DCAB	
Cc1cn2nc(N3CCN(S(=O)(=O)C4CC4)CC3)ccc2n1	1889139343	NMSRVIRCZDZJGO-UHFFFAOYSA-N	321.406	0.652	0	40	DCAB	
Cc1ccc(C)c(OS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1	4338508	YDMYTEMGJAQJJT-UHFFFAOYSA-N	324.358	0.469	0	40	DCAB	
CNC(=O)[C@H]1CCCN1C(=O)CNC(=O)c1cc(Cl)c[nH]1	104118719	ADPLWAVPLWBWKN-SNVBAGLBSA-N	312.757	0.135	0	40	DCAB	
Cc1cc(C)n(CCCN2C[C@H](O)[C@@H](N3CCOCC3)C2)n1	23360991	QZCJJYBYJKIQHE-HOTGVXAUSA-N	308.426	0.267	0	40	DCAB	
CCOC(=O)[C@@H]1CC(=O)[C@H](C(=O)OCC)N1C(=O)OCC	1857793089	GKQFTUVASKINEE-WCBMZHEXSA-N	301.295	0.281	0	40	DCAB	
O=C1CCCN1CCC(=O)N1CCN([C@H]2CCC[C@H]2O)CC1	78789248	WEFYPMTXTBGCNQ-UONOGXRCSA-N	309.410	0.057	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1CSc1nnc([C@H]2CCCN2)o1	1269802	WOJQMSUKFOCGGE-MRVPVSSYSA-N	309.351	0.471	0	40	DCAB	
O=S(=O)(N[C@H]1CN(Cc2ccccc2)CC[C@@H]1CO)C1CC1	108053999	UJKBANJHWMJPCG-ZBFHGGJFSA-N	324.446	0.951	0	40	DCAB	
O=C(NCc1ccnc(N2CCOCC2)c1)N1CCOCC1	27344703	PCQCHJRLMBSNSW-UHFFFAOYSA-N	306.366	0.460	0	40	DCAB	
CNC(=O)NC(=O)[C@H](C)N1CCN(C(=O)C2CCCCC2)CC1	58368887	QDBADEJUUGZRCA-LBPRGKRZSA-N	324.425	0.555	0	40	DCAB	
CN(C)C(=O)CCNC(=O)c1ccc2c(c1)NC(=O)CS2	36398448	DVZYSEZFOTZYFG-UHFFFAOYSA-N	307.375	0.939	0	40	DCAB	
CN1CCO[C@H](C(=O)Nc2ccc([S@](C)=O)c(F)c2)C1	95979416	ATHNXGZAMGIPRW-PRWKNARSSA-N	300.355	0.832	0	40	DCAB	
O=C(Nc1ccc(OCC(F)(F)F)nc1)[C@@H]1C[C@H](O)CN1	37012559	SABVTHQTVOYILS-IUCAKERBSA-N	305.256	0.684	0	40	DCAB	
CCCCn1c(N)c(C(=S)NC(=O)C2CC2)c(=O)[nH]c1=O	2622182	NAWOFMPZDPPZPK-UHFFFAOYSA-N	310.379	0.121	0	40	DCAB	
C[C@@H](C(=O)N1CCOCC1)N1CCC(c2cnn(C)c2)CC1	97202682	KUVFOIFHQDGSIJ-ZDUSSCGKSA-N	306.410	0.847	0	40	DCAB	
CCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(OC)c(C)c1	60512639	BQICLSCAYBKVNG-JTQLQIEISA-N	300.380	0.807	0	40	DCAB	
CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H](c2nncn2C)C1	48285674	VWTJOJPTNPQFGG-STQMWFEESA-N	305.382	0.532	0	40	DCAB	
CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)NC(N)=O	3430752	LZZCISVEQLHDKH-UHFFFAOYSA-N	313.335	0.675	0	40	DCAB	
CC(C)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)cn1C	9113926	UOMRJXCPAKVIBE-UHFFFAOYSA-N	315.395	0.184	0	40	DCAB	
COc1ccc(CNc2nc(CCCCC(=O)O)nc3sc4ccccc4c23)cc1Cl	97325373	QLCGBZIBBBJORJ-GFCCVEGCSA-N	455.967	5.916	0	40	DCAB	
COCCN1CC2=C(C1=O)[C@@H](c1ccc(F)cc1)NC(=O)N2	9317256	KQAXWUNCQDBLBT-CYBMUJFWSA-N	305.309	0.922	0	40	DCAB	
CCN(CC)C(=S)SCC(=O)N[C@@H]1CCS(=O)(=O)C1	6879613	OSYNWKATNFKKKC-SECBINFHSA-N	324.493	0.650	0	40	DCAB	
O=C(NCCc1c[nH]cn1)[C@@H]1CCCN(c2ncccn2)C1	9421451	KPZUGSJZWPTSGU-GFCCVEGCSA-N	300.366	0.775	0	40	DCAB	
COc1cccc(CCC(=O)N2CC[C@@H](C(N)=O)C2)c1OC	71793017	SFRFCRJXKGDZFN-GFCCVEGCSA-N	306.362	0.970	0	40	DCAB	
NC(=O)C1CCN(C(=O)CCn2c(=O)oc3ccccc32)CC1	8390940	OGWRBOBQNKAYKC-UHFFFAOYSA-N	317.345	0.709	0	40	DCAB	
Cc1ncc2c(n1)CN([C@@H](C)C(=O)NC[C@@H]1CCCO1)CC2	69490418	STPNDZCFACHWCD-FZMZJTMJSA-N	304.394	0.827	0	40	DCAB	
Cc1cc(NC(=O)CN2CCC[C@H](Cn3cncn3)C2)on1	69662436	ZNYBZUPIOQHMCY-LBPRGKRZSA-N	304.354	0.925	0	40	DCAB	
CCCCN(CCO)CC(=O)NCC(C)(C)N1CCOCC1	70947740	YMSVUUJWMMLTKN-UHFFFAOYSA-N	315.458	0.308	0	40	DCAB	
Cc1oc(C)c(S(N)(=O)=O)c1C(=O)N1CCN(C)C[C@H]1C	89505517	XKNVUSFZLXCTRP-MRVPVSSYSA-N	315.395	0.320	0	40	DCAB	
CN1C[C@@H](C(=O)NCc2ccc(F)cc2)OC2(CCNCC2)C1	306131364	KCLVAEVJNFYMBY-HNNXBMFYSA-N	321.396	0.895	0	40	DCAB	
COc1cccc(NC(=O)N2C[C@@]3(C)C(=O)NC(=O)[C@]3(C)C2)n1	1563055822	QBATXDJWZQCURB-GJZGRUSLSA-N	318.333	0.607	0	40	DCAB	
Cn1nc(C(=O)N2CC(c3nc4ccccc4[nH]3)C2)ccc1=O	56923955	YJCGOYCSOVIOKT-UHFFFAOYSA-N	309.329	0.896	0	40	DCAB	
CC(=O)NCC(=O)N1CCO[C@@]2(CCC[C@@H]2COC(C)C)C1	96160091	SQCVCKDUEQDVRN-ZBFHGGJFSA-N	312.410	0.945	0	40	DCAB	
CC(=O)N1CCCC2(CCN(C(=O)[C@@H]3CCC(=O)N3)CC2)C1	96091750	RJCCGCYLGVIUMA-ZDUSSCGKSA-N	307.394	0.516	0	40	DCAB	
O=C(NCc1nc2ccccc2[nH]1)N[C@H]1C=CS(=O)(=O)C1	575423413	PYIGHPJPNGNLJX-VIFPVBQESA-N	306.347	0.673	0	40	DCAB	
O=C(C1CC(O)C1)N1CCO[C@@H]2[C@@H]1CC[C@H]2Oc1cccnc1	585108850	WBBKCMALIARWFD-MVKYRMLYSA-N	318.373	0.990	0	40	DCAB	
CN1C[C@H](COCC2CC2)CC12CN(C(=O)C1CC(O)C1)C2	585093815	HKMGFFUXUATEAR-WLYUNCDWSA-N	308.422	0.717	0	40	DCAB	
O=C(NC[C@@H](O)COc1cccc(F)c1)c1ccc[n+]([O-])c1	56671286	QFHUDYBAJPYNLP-CYBMUJFWSA-N	306.293	0.629	0	40	DCAB	
COCC[C@](C)(O)CNC(=O)Cn1c(=O)oc2ccccc21	174900144	FFEYLCIUTOGYNX-HNNXBMFYSA-N	308.334	0.498	0	40	DCAB	
Cc1nsc(N2CCN(CCCS(C)(=O)=O)CC2)n1	89721384	HFPFSGUHJLYDAO-UHFFFAOYSA-N	304.441	0.403	0	40	DCAB	
CCn1ccc(NC(=O)CC2CCN(S(C)(=O)=O)CC2)n1	19748903	CNRDOIMICCOELV-UHFFFAOYSA-N	314.411	0.903	0	40	DCAB	
CCc1cnc(N2CCO[C@H](C(=O)N3CCOCC3)C2)nc1	1888853205	SHKOHVPLVCXMMH-ZDUSSCGKSA-N	306.366	0.103	0	40	DCAB	
O=C(Nc1nc[nH]n1)C1CCN(c2cc3c(nn2)CCC3)CC1	585150146	CFTSENSNIALWAG-UHFFFAOYSA-N	313.365	0.939	0	40	DCAB	
O=C([C@@H]1C[C@H](O)CN1)N1CCN(c2ccccc2Cl)CC1	20434641	NOJBWDBMIGUMBD-AAEUAGOBSA-N	309.797	0.711	0	40	DCAB	
COc1c(C(=O)N2C[C@@H](N3CCOCC3)[C@H](C)C2)c(C)nn1C	78895937	TVQUWRQKKDQEEP-DGCLKSJQSA-N	322.409	0.530	0	40	DCAB	
Cc1ccccc1NC(=O)Cn1cnc2c1c(=O)[nH]c(=O)n2C	4619564	XMYKMCMEQBXPNO-UHFFFAOYSA-N	313.317	0.370	0	40	DCAB	
Cc1ccc(C(=O)C(=O)NC2CCN(CC(N)=O)CC2)cc1	58407690	QJXCPLLJNIQDCU-UHFFFAOYSA-N	303.362	0.244	0	40	DCAB	
COCCN(CCOC)S(=O)(=O)c1ccc(OC)cc1	2419649	IGYSTBJKKCGQAZ-UHFFFAOYSA-N	303.380	0.979	0	40	DCAB	
COc1ncnc2c1CN(CC(=O)Nc1nccs1)CC2	65464266	BBJQRKDTFQGYSQ-UHFFFAOYSA-N	305.363	0.939	0	40	DCAB	
O=C1NC(=O)c2cc(S(=O)(=O)NCc3cccnc3)ccc21	65584785	WIHHWIBPSRCDDS-UHFFFAOYSA-N	317.326	0.444	0	40	DCAB	
CCO[C@H]1C[C@H](O)C12CCN(c1nccn3cnnc13)CC2	95404356	RROWUFNPGAOMKT-RYUDHWBXSA-N	303.366	0.881	0	40	DCAB	
CC(C)CNC(=O)NC(=O)[C@H](C)Sc1nnnn1C1CC1	14142013	LFTXVKQHTCPLHO-QMMMGPOBSA-N	312.399	0.970	0	40	DCAB	
CN(Cc1cnn(C)c1)C(=O)CS(=O)(=O)Cc1ccccc1	66151402	AYCGSGKUHWAGOI-UHFFFAOYSA-N	321.402	0.994	0	40	DCAB	
CCN(CC)CCNC(=O)C1CCN(S(C)(=O)=O)CC1	6783603	PFUFOPGCIFRHPL-UHFFFAOYSA-N	305.444	0.116	0	40	DCAB	
NC(=O)c1cnn2c1NC[C@H](CNCCc1cccs1)C2	71888669	MATYSCISGGXYRB-JTQLQIEISA-N	305.407	0.918	0	40	DCAB	
Cc1cccc(C(=O)N[C@H]2CS(=O)(=O)C[C@@H]2N2CCCC2)n1	69482357	YFLKOUZCNLLQBL-KBPBESRZSA-N	323.418	0.381	0	40	DCAB	
CC[C@@]1(C)NC(=O)N(CC(=O)N[C@H]2CCc3nccn3C2)C1=O	97198259	HNDPZBCLRNXFEV-ZUZCIYMTSA-N	319.365	0.035	0	40	DCAB	
CCc1nn(C)c(CC)c1S(=O)(=O)N1CCC(N)CC1	95996576	BKMNPDCCDALPPG-UHFFFAOYSA-N	300.428	0.657	0	40	DCAB	
CC(=O)N1CCC[C@H]1[C@@H]1CCCN1CC(=O)N1CCNC1=O	89930502	WCCWTWTVZRPQAJ-STQMWFEESA-N	308.382	0.014	0	40	DCAB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccccc1Cl)NC(=O)N2	20724644	LSGHAIMXHJCADE-JTQLQIEISA-N	320.736	0.962	0	40	DCAB	
NCC(=O)N1CCC[C@@H](Cc2ccc(N3CCCC3)nn2)C1	72387251	KRNWZRJCRIMNJU-ZDUSSCGKSA-N	303.410	0.817	0	40	DCAB	
O=C(O)CN1C(=O)COc2ccc(C(=O)N3CCCC3)cc21	32918680	YPLPSVIVSXZIOW-UHFFFAOYSA-N	304.302	0.733	0	40	DCAB	
CCc1cccc(C)c1NS(=O)(=O)c1c[nH]c(=O)[nH]c1=O	32553923	OCCQNYSIHZCBHF-UHFFFAOYSA-N	309.347	0.735	0	40	DCAB	
C[C@@H]1CCCN(C(=O)CN2CCC(n3cnnc3O)CC2)C1	565637356	SJHKUOSNICWLOF-GFCCVEGCSA-N	307.398	0.879	0	40	DCAB	
CC(C)CNS(=O)(=O)c1ccc(NCCO)c(C(=O)O)c1	217553774	HSYAJDMYJAMESN-UHFFFAOYSA-N	316.379	0.723	0	40	DCAB	
C[C@@H]1Cc2ccccc2N1C(=O)CN(C)S(=O)(=O)N(C)C	225959805	WAEZPNMQGMIWAS-LLVKDONJSA-N	311.407	0.702	0	40	DCAB	
CC(=O)N1CCOC[C@]2(C1)CN(C(=O)c1ccncc1)CCO2	96076898	ULJAWWCRDUKHHU-INIZCTEOSA-N	319.361	0.172	0	40	DCAB	
Cn1ccc(C(=O)NC[C@]2(O)CCCN(c3ccccn3)C2)n1	257230297	GBPUJXWUGZLMPQ-MRXNPFEDSA-N	315.377	0.576	0	40	DCAB	
CCS(=O)(=O)N1CCCC[C@H]1c1[nH]ncc1S(C)(=O)=O	257261205	LGEGSRHFTJZDBZ-VIFPVBQESA-N	321.424	0.690	0	40	DCAB	
COCCNS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2C	252482035	CWZUGBAQUZKYHU-UHFFFAOYSA-N	312.391	0.910	0	40	DCAB	
O=C(O)COc1ccccc1/C=c1\sc2ncnn2c1=O	256027842	FWLTXIDOKXRPOT-YHYXMXQVSA-N	303.299	0.162	0	40	DCAB	
CCn1nc2c(cc1=O)CN(CC(=O)Nc1nncs1)CC2	72302265	YDWHVVRVEIKUJL-UHFFFAOYSA-N	320.378	0.112	0	40	DCAB	
Cc1ccc(S(=O)(=O)N[C@H](C)[C@@H]2CCCO2)cc1C(N)=O	40511352	WWHYOIVYPJRCLO-MFKMUULPSA-N	312.391	0.940	0	40	DCAB	
CCCS(=O)(=O)N1CCN(c2cc(N(C)C)cnn2)CC1	96098684	OXOLCTFAOAUYAS-UHFFFAOYSA-N	313.427	0.404	0	40	DCAB	
CC1=C(C)C[C@@](C)(S(=O)(=O)N2CCOCC2)[S@@](=O)C1	5757452	KUQKIWOEZOZLGP-KZULUSFZSA-N	307.437	0.853	0	40	DCAB	
CCc1nc(N2CCOCC2)ncc1C(=O)N1CC[C@@H](CO)C1	19521521	CIJKNYMVZHCNSQ-GFCCVEGCSA-N	320.393	0.330	0	40	DCAB	
Cc1ccc(S(=O)(=O)NC(=S)N2CCOCC2)cc1	5375793	VNWTYSZABHLDAT-UHFFFAOYSA-N	300.405	0.890	0	40	DCAB	
O=C(NCc1nnc2ccc(N3CCCC3)nn12)[C@@H]1CCOC1	238924144	ULXNYYOEHFEJGC-LLVKDONJSA-N	316.365	0.377	0	40	DCAB	
Cn1cccc(C(=O)NC[C@@]2(O)CCCc3occc32)c1=O	1888843274	UTYSPWYQXNSPRQ-INIZCTEOSA-N	302.330	0.932	0	40	DCAB	
CC(C)N1C[C@]2(CCN(C(=O)c3cocn3)C2)COCC1=O	2037984161	RXWBGXUYKHCVOY-OAHLLOKOSA-N	307.350	0.774	0	40	DCAB	
CC(=O)N1CC[C@H]2C[C@H](C(=O)NCc3cnc(C)cn3)O[C@@H]2C1	2055730084	XSRHJRVPOBHVBM-NWANDNLSSA-N	318.377	0.427	0	40	DCAB	
COC(=O)C1=NN[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12	100050409	MPOQDJNXYFLADA-RKDXNWHRSA-N	307.693	0.330	0	40	DCAB	
CS(=O)(=O)N1CCC(c2nc(CC(=O)O)cs2)CC1	32198643	WQUKOLQRUPMLAU-UHFFFAOYSA-N	304.393	0.909	0	40	DCAB	
CN(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2ccccc2)n1	105598973	FBUHIOGVAISUMG-ZDUSSCGKSA-N	301.350	0.978	0	40	DCAB	
CN1CCN(C(=O)c2c(-n3cnnn3)sc3c2CCC3)CC1	61720585	OUGICLFGELFZOK-UHFFFAOYSA-N	318.406	0.600	0	40	DCAB	
C[C@@H]1CN(S(=O)(=O)N(C[C@H]2CCOC2)C2CC2)C[C@@H](C)O1	106068997	OSCMAHQUCZEZOV-JHJVBQTASA-N	318.439	0.841	0	40	DCAB	
CNS(=O)(=O)c1ccc2c(c1)N(CC(=O)NC1CC1)CC2	72296450	QQQAZUOGJGGQRS-UHFFFAOYSA-N	309.391	0.236	0	40	DCAB	
CCOc1ncccc1C(=O)N1CCN(S(C)(=O)=O)CC1	44893847	CRVWEMOEUPEVLZ-UHFFFAOYSA-N	313.379	0.198	0	40	DCAB	
COC(=O)Cc1nnn(Cc2nc(-c3cccc(C)c3)no2)n1	58291589	FHSIFCOUMATIEP-UHFFFAOYSA-N	314.305	0.795	0	40	DCAB	
COCC[C@@H](C)NC(=O)CN(C)S(=O)(=O)c1cccnc1	58249167	JWXOXOZTGGKCPK-LLVKDONJSA-N	315.395	0.243	0	40	DCAB	
Cc1cc(C)n(C[C@@H](C)CNC(=O)NCCN2CCOCC2)n1	44946690	UYXRPSZRVPHSFV-ZDUSSCGKSA-N	323.441	0.767	0	40	DCAB	
CN(C)CCNC(=O)C(=O)NCCc1c[nH]c2ccccc12	9910073	BAGBYJIQMQFQBS-UHFFFAOYSA-N	302.378	0.504	0	40	DCAB	
CC(=O)N1CCO[C@H]2CCN(C(=O)c3cccc(C)n3)C[C@@H]21	108527960	VKCOFXRRAMNKDE-GJZGRUSLSA-N	303.362	0.852	0	40	DCAB	
Cn1ccs/c1=N\C(=O)CN1C(=O)N[C@@](C)(C2CC2)C1=O	23224396	HBUKTRFPLJRTHD-BSHRGCEOSA-N	308.363	0.234	0	40	DCAB	
O=C(Nc1ccc(OCC(F)(F)F)nc1)[C@@H]1C[C@@H](O)CN1	37012561	SABVTHQTVOYILS-BDAKNGLRSA-N	305.256	0.684	0	40	DCAB	
NC(=O)[C@@H]1CC(C(=O)NCc2cccnc2)=NN1c1ccccc1	29974200	AVVOVSPDWLQKGS-HNNXBMFYSA-N	323.356	0.818	0	40	DCAB	
C[C@H](NC(=O)NC[C@@H](O)COc1ccccc1)c1nncn1C	46963170	VAZFPDPJCRIFGM-NWDGAFQWSA-N	319.365	0.615	0	40	DCAB	
CC(=O)N[C@@H](C(=O)NC[C@H]1CN(CC(C)C)CCO1)C(C)C	48355666	XRKDFMZYIWIQEC-LSDHHAIUSA-N	313.442	0.620	0	40	DCAB	
NC(=O)NC(=O)CCSc1nnnn1Cc1cccs1	49458755	WTOWPJWLXVWQDD-UHFFFAOYSA-N	312.380	0.460	0	40	DCAB	
COc1ccc(OC)c(NC(=O)C[C@H]2C(=O)Nc3ncnn32)c1	13693208	QLDROEAPKXTEQS-JTQLQIEISA-N	317.305	0.817	0	40	DCAB	
COc1ccc(CC(=O)NC[C@H]2CN(C)CCO2)cc1OC	65495768	YLADYAHRAMXQSQ-ZDUSSCGKSA-N	308.378	0.693	0	40	DCAB	
Cc1ncncc1C(=O)NCCNC(=O)COc1ccccc1	65530083	VPLARTYKPUJKNE-UHFFFAOYSA-N	314.345	0.710	0	40	DCAB	
Cn1nccc1CNC(=O)[C@H]1CN(Cc2ccccc2)CCO1	96420653	LNVNBCKGHYCAHX-MRXNPFEDSA-N	314.389	0.937	0	40	DCAB	
Cc1cc(C(=O)NC[C@@H](Cc2ccc(F)cc2)C(N)=O)n(C)n1	71841504	PBSOYLSTDXJTME-GFCCVEGCSA-N	318.352	0.942	0	40	DCAB	
NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccccc1OC(F)F	69565044	ZKYAUWZAMJIJIW-MRVPVSSYSA-N	320.317	0.926	0	40	DCAB	
COC(=O)c1cccc(C(=O)N(C2CC2)[C@@H]2CC(=O)NC2=O)c1	69562618	SZXQIECEHQQWGH-GFCCVEGCSA-N	316.313	0.493	0	40	DCAB	
O=C(NC[C@]1(O)CCOC1)c1ncccc1OCC(F)(F)F	89773181	HALNMUIEDZMBBZ-GFCCVEGCSA-N	320.267	0.904	0	40	DCAB	
CC(C)(C(=O)O)C1(O)CCN(S(=O)(=O)[C@@H]2CCOC2)CC1	548770188	RQNQFMCFXRKTSV-SNVBAGLBSA-N	321.395	0.043	0	40	DCAB	
CN1C[C@H](C(=O)NCc2ccc(F)cc2)OC2(CCNCC2)C1	306131365	KCLVAEVJNFYMBY-OAHLLOKOSA-N	321.396	0.895	0	40	DCAB	
O=S1(=O)CC[C@@H](N(CCO)[C@H](O)c2ccc(Cl)cc2)C1	217373377	ZJNCKEJRNMZBRR-CHWSQXEVSA-N	319.810	0.812	0	40	DCAB	
CC(=O)N1CC[C@@]2(C[C@H](NS(=O)(=O)C3CC3)CCO2)C1	96107924	LHHXAAROXQTYLH-DGCLKSJQSA-N	302.396	0.238	0	40	DCAB	
Cc1nnc(O)c(C(=O)N[C@H]2CCc3nnc(C)n3C2)c1C	97199044	VKYLEJPDYLCADT-JTQLQIEISA-N	302.338	0.444	0	40	DCAB	
COCCN1C(=O)C[C@@H]2[C@@H]1CCN2C(=O)c1c(C)noc1C	96245776	ATFDSEVSHXSICG-NWDGAFQWSA-N	307.350	0.753	0	40	DCAB	
Cc1oncc1C(=O)NCc1cc(=O)n2c(n1)CN(C)CCC2	96197673	UMJCZZNDHILQNP-UHFFFAOYSA-N	317.349	0.305	0	40	DCAB	
COCC(=O)N1Cc2nccn2C[C@@H](COc2cccnc2)C1	96188024	GLSKMKJQXHPJGU-CYBMUJFWSA-N	316.361	0.962	0	40	DCAB	
O=C([C@H]1COC[C@H]2CN(C3CCCC3)C[C@H]21)N1CCOCC1	96065226	PVTDCWSMMAPTKI-BMFZPTHFSA-N	308.422	0.982	0	40	DCAB	
COC[C@H]1CN(C(=O)[C@H]2CCCO2)Cc2nnn(CC3CC3)c21	96045607	CQGVPYNYTCSEIO-TZMCWYRMSA-N	320.393	0.939	0	40	DCAB	
CNC(=O)CO[C@H]1CO[C@@]2(CCN(Cc3ccncc3F)C2)C1	96072296	PWEUNNWKNLWBPY-CJNGLKHVSA-N	323.368	0.717	0	40	DCAB	
Cc1cc(C(=O)N(C)C[C@]2(O)CCN(c3cnccn3)C2)no1	257245333	IOZZQARGPNUQMD-OAHLLOKOSA-N	317.349	0.486	0	40	DCAB	
CO[C@@H](C)CS(=O)(=O)NC(=O)c1cccc(N(C)C)c1	252504772	VKYGRSQXNJNRHG-JTQLQIEISA-N	300.380	0.847	0	40	DCAB	
CCOc1nccn2c(CNC(=O)Cc3ccncc3)nnc12	253472245	KWKQKHJVGWHIRJ-UHFFFAOYSA-N	312.333	0.777	0	40	DCAB	
O=C(c1cccnn1)N1C[C@@H]2OCC(=O)N(c3ccccc3)[C@H]2C1	257237884	HIRFFBYMGFYONF-GJZGRUSLSA-N	324.340	0.733	0	40	DCAB	
CCn1cc(C(=O)N2CC[C@@](O)(CN3CCOCC3)C2)c(C)n1	257322650	WGWCTRGNWMHWPC-MRXNPFEDSA-N	322.409	0.121	0	40	DCAB	
CC1(C)NC(=O)N(CC(=O)N2CCCC[C@@H]2c2ccn[nH]2)C1=O	257251049	JPEOZQRQOTWAJW-LLVKDONJSA-N	319.365	0.794	0	40	DCAB	
CCOc1ccc(CC(=O)NC[C@]2(OCCO)CCOC2)cc1	617716522	QCSWIGHKBXORBO-QGZVFWFLSA-N	323.389	0.912	0	40	DCAB	
O=C(NC[C@@H]1COC[C@@H](O)[C@H]1O)c1ccccc1C(F)(F)F	585284419	IIUDGGWOGIJJPC-FXAINCCUSA-N	319.279	0.803	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(N2CCNC2=O)cc1	54321109	LOMMKTOUZYYHHW-LLVKDONJSA-N	323.374	0.133	0	40	DCAB	
CCC[C@@H](c1nnnn1C[C@@H]1CCCO1)N1CCN(C)CC1	19501879	HIYVFEYVXFJMEO-KBPBESRZSA-N	308.430	0.941	0	40	DCAB	
COC(=O)[C@@H]1C[C@@]2(CNC(=O)O2)CN1C(=O)OC(C)(C)C	616579746	SUAORBZEDQYEGX-ISVAXAHUSA-N	300.311	0.647	0	40	DCAB	
Cc1cc(C)cc(NC(=O)C[C@@H](C(=O)O)N2CCNCC2)c1	22466432	MHHQABMPWPCNJD-AWEZNQCLSA-N	305.378	0.990	0	40	DCAB	
C[C@@H](C(=O)NCC1CCOCC1)n1nc2c(cc1=O)CCC2	585150550	PPFAPBLULMFYGT-NSHDSACASA-N	305.378	0.836	0	40	DCAB	
O=C(COCCO)N[C@@H](Cc1ccc(Cl)cc1)C(=O)O	2060992646	OXJMJGUPGJCPNX-NSHDSACASA-N	301.726	0.461	0	40	DCAB	
COCCNC(=O)[C@H]1CCc2c(C(=O)NC3CCC3)ncn2C1	2055715991	PVSAYVKFMPCKED-NSHDSACASA-N	320.393	0.490	0	40	DCAB	
Cc1nn(C)c(C)c1S(=O)(=O)NCC[C@H]1CCCNC1	50253576	ADJGSMVBGJFTGX-GFCCVEGCSA-N	300.428	0.705	0	40	DCAB	
C/C=C/C(=O)O[C@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1	6461294	JRNDKUKAVNKFBZ-CDAZIORVSA-N	312.347	0.780	0	40	DCAB	
CNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2C)CC1	6949118	PUDJYUOHTVVUEP-UHFFFAOYSA-N	301.368	0.438	0	40	DCAB	
COCC(=O)N1CCc2c(O)nc(-c3cnccn3)nc2C1	12326996	KDBKFXYKUJZXSN-UHFFFAOYSA-N	301.306	0.170	0	40	DCAB	
O=C(Nc1ccccn1)C1=CN2CCS(=O)(=O)N=C2C=C1	12515734	PFUPUUCIFRZHMP-UHFFFAOYSA-N	304.331	0.518	0	40	DCAB	
Cc1nc2n(c(=O)c1C)[C@@H](CC(=O)N1CCOCC1)CS2	14034768	YRKDFEIKHDAYAZ-NSHDSACASA-N	309.391	0.756	0	40	DCAB	
Cc1nnc(COC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)o1	24910763	AIMCLFJSQXGWPU-UWVGGRQHSA-N	307.306	0.596	0	40	DCAB	
Cc1nc2ccccc2c(=O)n1C[C@H](O)CN1CCOCC1	28920520	KBKRTEUREGNSIL-CYBMUJFWSA-N	303.362	0.398	0	40	DCAB	
Cc1cc(N2CCOCC2)ccc1N[C@@H](C)C(=O)NC(N)=O	40511801	ABJYPBTWBUXPHW-NSHDSACASA-N	306.366	0.827	0	40	DCAB	
Cc1occc1C(=O)N1CCC[C@H](CNS(C)(=O)=O)C1	40542767	SGZQSWQGSDKMML-LLVKDONJSA-N	300.380	0.989	0	40	DCAB	
Cc1cnc(C(=O)Nc2cccc(NS(N)(=O)=O)c2)cn1	44046845	OWDFPTFXRCWVNJ-UHFFFAOYSA-N	307.335	0.653	0	40	DCAB	
COc1cccc(S(=O)(=O)Cc2nc(N)nc(N(C)C)n2)c1	44947629	FYAVCEVWWCBZTL-UHFFFAOYSA-N	323.378	0.502	0	40	DCAB	
CC(C)Oc1ncccc1CNC(=O)[C@@H](C)S(C)(=O)=O	44952755	HBXFYRVQZFIIRK-SNVBAGLBSA-N	300.380	0.918	0	40	DCAB	
Cn1cc(CCNC(=O)NCc2ccc(C(N)=O)cc2)cn1	46916313	CLQXUICPKAQCSM-UHFFFAOYSA-N	301.350	0.561	0	40	DCAB	
CCCNC(=O)C(=O)Nc1ccc(N2CCN(C)CC2)cc1	48366671	YYHRPZSZPHLUKA-UHFFFAOYSA-N	304.394	0.903	0	40	DCAB	
C[C@H]1CN(C(=O)C2(NS(C)(=O)=O)CCCCC2)C[C@H](C)O1	57180217	AYESOIWWEGOLEQ-RYUDHWBXSA-N	318.439	0.874	0	40	DCAB	
CCNC(=O)NC(=O)Cn1nnc(-c2cc3ccccc3o2)n1	65536339	URNVBEKLMUPCRL-UHFFFAOYSA-N	314.305	0.932	0	40	DCAB	
CN(Cc1nnc2n1CCC2)C(=O)[C@H]1CC(=O)N(CC2CC2)C1	65591367	YVIPTFHZWFNFNS-LBPRGKRZSA-N	317.393	0.441	0	40	DCAB	
COCC(=O)N1CCN(C(=O)C2=Cc3ccccc3OC2)CC1	69370862	MWPJAYAMBUBIRU-UHFFFAOYSA-N	316.357	0.780	0	40	DCAB	
CN(C)C(=O)C(C)(C)NCC(=O)NC(=O)NCc1ccccc1	69705168	PPCUNINLJMRVHF-UHFFFAOYSA-N	320.393	0.469	0	40	DCAB	
O=C(CNS(=O)(=O)C[C@@H]1CCOC1)Nc1cccc(F)c1	69739038	AHQHRFQAINXDBS-SNVBAGLBSA-N	316.354	0.720	0	40	DCAB	
CCOC(=O)[C@H]1CCCN1S(=O)(=O)NC(=O)C(CC)CC	69815709	MJVJCOUWXIXTKW-LLVKDONJSA-N	320.411	0.811	0	40	DCAB	
Cc1cc(C[C@@H]2COCCN(C(=O)Cn3cccn3)C2)ncn1	72388318	JICKBTUNUGXTHU-AWEZNQCLSA-N	315.377	0.699	0	40	DCAB	
COCC(=O)N1CCC(C)(c2[nH]ncc2S(C)(=O)=O)CC1	72388859	RWMPQVQFLZVWDE-UHFFFAOYSA-N	315.395	0.340	0	40	DCAB	
Cc1nc(C)n([C@H]2CCCN(C(=O)c3ccc(=O)n(C)n3)C2)n1	75602657	HNOLQPILZQMPCO-LBPRGKRZSA-N	316.365	0.466	0	40	DCAB	
CC(C)N1C[C@H](C)[C@@H](NS(=O)(=O)N2CCO[C@H](C)C2)C1	76058696	MHGQOIFSDNGCKT-XQQFMLRXSA-N	305.444	0.270	0	40	DCAB	
COCCOc1cccc(C(=O)N2CCN(CCO)CC2)c1	78680231	RBCIZLYHWKFACZ-UHFFFAOYSA-N	308.378	0.462	0	40	DCAB	
O=C(CCc1nc2ccccc2o1)N1CCN(CCO)CC1	78958551	DPMPSAYYPVARJK-UHFFFAOYSA-N	303.362	0.897	0	40	DCAB	
COc1cc(-c2cnnn2-c2nonc2N)cc(OC)c1OC	85408825	RLVVIXCUDGZSGN-UHFFFAOYSA-N	318.293	0.925	0	40	DCAB	
C[C@@H](C(=O)N(C)[C@H](C)CS(C)(=O)=O)N1CCSCC1	89904089	VOFUAXTYZQSRBV-MNOVXSKESA-N	308.469	0.315	0	40	DCAB	
O=C(NC[C@@H]1COC2(CCCC2)O1)N[C@H]1CCS(=O)(=O)C1	95459421	CDKVLHDEMUPYMR-WDEREUQCSA-N	318.395	0.158	0	40	DCAB	
COCC(=O)N1CCC[C@]2(CCC(=O)N2CCN(C)C)CC1	96071921	RGBXFMHRZLLLBY-INIZCTEOSA-N	311.426	0.568	0	40	DCAB	
COCCN1CCO[C@H]2CN(C(=O)c3cccc(O)c3)C[C@H]21	96081686	VPNSAIBPCLZQCR-CABCVRRESA-N	306.362	0.564	0	40	DCAB	
Cc1nnc([C@]23COC[C@H]2CN(C(=O)c2ccnnc2)C3)o1	96110106	BEVIZROIBFRITI-BXUZGUMPSA-N	301.306	0.208	0	40	DCAB	
Cn1cc(N2C[C@@H]3CN(C(=O)c4ccncc4)C[C@@H]3C2=O)cn1	96245251	BZIUCPYEFFDGFG-JSGCOSHPSA-N	311.345	0.550	0	40	DCAB	
CCOC(=O)/C=c1/s/c(=C/c2ccc(OC)cc2)c(=O)n1C	105630098	HDAIBQSUSBEPBD-UTLPMFLDSA-N	319.382	0.628	0	40	DCAB	
Cc1cccn2c(O)c(C(=O)NC[C@H]3CCCO3)c(=O)nc12	140424086	KDNDGALZCIYBCR-SNVBAGLBSA-N	303.318	0.617	0	40	DCAB	
CNC(=O)[C@@]1(C)CN(C(=O)c2ccc(OC)c(F)c2)CCO1	257222979	DVJDVRUEDCUPSC-OAHLLOKOSA-N	310.325	0.811	0	40	DCAB	
CN(C[C@@]1(O)CCN(c2ccccn2)C1)C(=O)c1nccn1C	257247243	IYCULYXNYSWFKE-INIZCTEOSA-N	315.377	0.529	0	40	DCAB	
CN(C)S(=O)(=O)N1CC[C@@H](c2ncn3ccsc23)C1	257260151	LBMSFRDSTYBRJF-SECBINFHSA-N	300.409	0.992	0	40	DCAB	
CN(C)[C@@H]1CN(C(=O)c2cc(C(F)(F)F)n(C)n2)C[C@H]1O	257276273	NTBJLUBAHNWWML-RKDXNWHRSA-N	306.288	0.186	0	40	DCAB	
O[C@@H]1[C@H](O)CCN(CCC(F)(F)F)C[C@H]1N1CCOCC1	257299697	RRCNIMABESBCNA-UTUOFQBUSA-N	312.332	0.067	0	40	DCAB	
O=C(Cn1cccn1)N1CCOC[C@@H](Cc2cc(O)ncn2)C1	257302119	SBPQOALGKZANSV-LBPRGKRZSA-N	317.349	0.096	0	40	DCAB	
CNC(=O)[C@@H]1CN(C)CCN(C(=O)c2noc3c2CCCC3)C1	257344351	ZWVMZHNMURNDPT-LLVKDONJSA-N	320.393	0.303	0	40	DCAB	
CCOC[C@H]1CN(C(=O)NC[C@H]2CCN(C)C(=O)C2)CCO1	528027763	RXTHYLTXJVOJPH-QWHCGFSZSA-N	313.398	0.302	0	40	DCAB	
CC(C)c1nnc(NC(=O)N[C@H]2C=CS(=O)(=O)C2)s1	575422098	KVKLRJQHPQGNEA-ZETCQYMHSA-N	302.381	1.094	0	40	DCAB	
Cc1noc(C)c1CN1C[C@@]2(CCCN(C[C@H](O)CO)C2)C1=O	585099609	SHDKQCINRXSAGN-BBRMVZONSA-N	323.393	0.069	0	40	DCAB	
O=C([C@H]1CN(Cc2nnc3n2CCC3)CCO1)N1CCCCC1	1888901105	KVMOUHDNINNWBO-CYBMUJFWSA-N	319.409	0.438	0	40	DCAB	
Cc1cc(CN2C[C@@H]3OCCN(c4cnccn4)[C@H]3C2)n[nH]1	2056223967	JPVQJYWPGJEVRX-KBPBESRZSA-N	300.366	0.598	0	40	DCAB	
O=S(=O)(NCc1cccc(-c2nc[nH]n2)c1)c1c[nH]cn1	79047979	VCJFUTVBMNWWJH-UHFFFAOYSA-N	304.335	0.673	0	40	DCAB	
COc1ccc(OC)c(/C=C2/NC(=O)N(CC(=O)O)C2=O)c1	4998006	MYCIBTMUCBSKLN-UXBLZVDNSA-N	306.274	0.681	0	40	DCAB	
N=C(N)NCCC[C@H](NC(=S)NC1CCCCC1)C(=O)O	6659971	AVWOTDUBEKUHBR-JTQLQIEISA-N	315.443	0.500	0	40	DCAB	
CCN1C[C@H](C(=O)N2CCC(NC(=O)C(C)C)CC2)CC1=O	57570701	CPSLSBAGWMODEI-GFCCVEGCSA-N	309.410	0.618	0	40	DCAB	
CN(C(=O)COc1ccc(F)cc1F)[C@H]1CCS(=O)(=O)C1	44869159	XWFWPWWFLJNIJO-JTQLQIEISA-N	319.329	0.989	0	40	DCAB	
Cn1cnc(S(=O)(=O)NCCc2cccnc2)c1Cl	27973142	COIODCKGFKCMKH-UHFFFAOYSA-N	300.771	0.990	0	40	DCAB	
CC(=O)NCCNC(=O)C(C)(C)c1ccc2c(c1)OCCO2	60480186	JNVXINXBLCUVSB-UHFFFAOYSA-N	306.362	0.988	0	40	DCAB	
COCn1c(=O)c2c3c(cnc2n(C)c1=O)C(=O)CC(C)(C)C3	22610584	MERBSBKPCPVKCK-UHFFFAOYSA-N	317.345	0.854	0	40	DCAB	
CN(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1cnn(C)c1	37918749	POPZIIVTBWESPD-UHFFFAOYSA-N	309.347	0.939	0	40	DCAB	
Cn1ccc(C(=O)N2CCC(CN3CCOCC3)CC2)cc1=O	48481629	WUEGCCLBTNKYLZ-UHFFFAOYSA-N	319.405	0.570	0	40	DCAB	
NC(=O)Cn1cc(NC(=O)NC[C@@H](O)c2ccc(F)cc2)cn1	65422800	DGRGQZXAILWPBK-GFCCVEGCSA-N	321.312	0.363	0	40	DCAB	
O=C(CN1CCCC1)N1CCN(C(=O)NCC2CCC2)CC1	71799463	HKKYTWZGRPCNQV-UHFFFAOYSA-N	308.426	0.736	0	40	DCAB	
COc1ccccc1CNC(=O)CCCN1C(=O)CN(C)C1=O	7667552	FRLBASKEUGFXRB-UHFFFAOYSA-N	319.361	0.986	0	40	DCAB	
NC(=O)CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1	7875032	JLAAJGLIURQCBQ-UHFFFAOYSA-N	305.334	0.551	0	40	DCAB	
C[C@@H](O)CN1CCN(C(=O)c2ccc3c(c2)OCC(=O)N3)CC1	71871047	DCVWFDYYZGLLLX-LLVKDONJSA-N	319.361	0.156	0	40	DCAB	
CN(CC(=O)N1CCOCC1)CN1C(=O)c2ccccc2C1=O	71896878	RAYMNKIYJPYTOB-UHFFFAOYSA-N	317.345	0.031	0	40	DCAB	
CC[C@@H](C(N)=O)N1CCN(CC(=O)N2CCCC[C@@H]2C)CC1	69349709	PCQVQHSQEYCIGO-KBPBESRZSA-N	310.442	0.269	0	40	DCAB	
CNC(=O)c1ccc(C(=O)N2CCC[C@@H]2Cn2cccn2)cn1	71866817	RFUQSVPUTWCHSJ-CYBMUJFWSA-N	313.361	0.943	0	40	DCAB	
O=C(CN1C(=O)CNC1=O)N1CCO[C@@H](c2ccc(F)cc2)C1	71837471	VFUSBMNCRQPWIR-GFCCVEGCSA-N	321.308	0.277	0	40	DCAB	
CC[C@@H](N[C@H]1CCc2ncnn2C1)C(=O)Nc1cc(C)on1	69592233	OMQRWWYFBRDUAB-WDEREUQCSA-N	304.354	0.896	0	40	DCAB	
CCS(=O)(=O)NCCN(CCO)[C@@H]1CCc2ccccc21	71907829	KBICVXTVYQFIDS-OAHLLOKOSA-N	312.435	0.908	0	40	DCAB	
O=C(CN[C@H](CO)c1cc(F)c(F)c(F)c1)N1CCOCC1	97081983	DTZTXMSSSZQARR-GFCCVEGCSA-N	318.295	0.586	0	40	DCAB	
Cc1cccc(CCC(=O)N2CC[C@]3(C2)NC(=O)NC3=O)c1	72290721	DEQGEIQJLPDRSN-MRXNPFEDSA-N	301.346	0.738	0	40	DCAB	
O=C(CCN1CCC[C@H](Cn2cncn2)C1)N1CCOCC1	72253245	DTSUSAZTRFIQRU-AWEZNQCLSA-N	307.398	0.239	0	40	DCAB	
O=C(O)[C@@H]1COCCN1C(=O)c1cncc(Br)c1	88374186	UFRBOUMFTYHHHO-VIFPVBQESA-N	315.123	0.770	0	40	DCAB	
O=C(O)[C@H]1COCCN1S(=O)(=O)c1ccc(Cl)s1	88376504	LJLMLXNWBDFEAF-ZCFIWIBFSA-N	311.768	0.876	0	40	DCAB	
O=C1NC[C@@H](C(=O)N2CCC(COc3ccccc3)CC2)N1	89845771	IHKAAPCNEKHBPL-AWEZNQCLSA-N	303.362	0.985	0	40	DCAB	
C[C@@H]1CN(C)CCN1C(=O)[C@@H]1CCCN(c2ncccn2)C1	89937867	QZTKECFGRSZEQT-ZIAGYGMSSA-N	303.410	0.856	0	40	DCAB	
CN1CCO[C@H](C(=O)N[C@@H](C[S@](C)=O)c2ccccc2)C1	174323140	GOTSNOMZBXSYGM-RXSFTSLZSA-N	310.419	0.553	0	40	DCAB	
O=C(c1cccnc1)N1C[C@@H]2OCC(=O)N(CC3CC3)[C@@H]2C1	67897473	VBAWTBMUGYSMRV-KGLIPLIRSA-N	301.346	0.543	0	40	DCAB	biogenic,in-vitro
CCNC(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	408706238	YIOABHCRVQUKJH-UHFFFAOYSA-N	314.363	0.708	0	40	DCAB	
CN(C)C(=O)NC[C@@H]1CN(C2CCOCC2)Cc2ccnn21	306143703	YJTAPSCYQIYMOS-CQSZACIVSA-N	307.398	0.690	0	40	DCAB	
CCOC(=O)[C@]1(CN)[C@@H](S(C)(=O)=O)[C@@H]1c1cccc(F)c1	218543411	RLJKFTSIVROBMQ-OBJOEFQTSA-N	315.366	0.844	0	40	DCAB	
COCCc1nsc(N2CCC[C@H](NS(C)(=O)=O)C2)n1	131416109	RWUFEQCCBSASPZ-VIFPVBQESA-N	320.440	0.245	0	40	DCAB	
C[C@@H]1CCN(C(=O)NC[C@@H](c2cnn(C)c2)N(C)C)[C@H]1CO	190567288	CHGQHSNMHPTCSG-XBFCOCLRSA-N	309.414	0.435	0	40	DCAB	
CS(=O)(=O)N1CC[C@]2(CCC[C@@H](CN3CCOCC3)O2)C1	96209921	CJPYJSLUWNJRMV-UONOGXRCSA-N	318.439	0.292	0	40	DCAB	
CN(C)C(=O)N[C@@H]1COCCC12CCN(S(C)(=O)=O)CC2	96216274	FYOBBNUYPLYMIV-LLVKDONJSA-N	319.427	0.088	0	40	DCAB	
CCOC(=O)[C@]1(C)N[C@H](c2ccco2)[C@@H]2C(=O)N(C)C(=O)[C@H]21	245230554	ULEMRGJHRPAYEQ-JNIYBQFBSA-N	306.318	0.477	0	40	DCAB	
O=C(O)c1ccc(NC(=O)[C@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2O3)cc1	245240963	VQBGKKRSOPBMSU-DDHJBXDOSA-N	303.270	0.978	0	40	DCAB	
CC(=O)N1CCC(C(=O)N2CCOC[C@H]2c2ccn[nH]2)CC1	257304276	SKWCKCXNBMICJV-AWEZNQCLSA-N	306.366	0.568	0	40	DCAB	
Cc1cc(NC(=O)CN2CCN(C[C@@H](O)C3CC3)CC2)no1	85436848	MGIUGWLBZMJWEX-CYBMUJFWSA-N	308.382	0.310	0	40	DCAB	
Cn1cccc1C(=O)N1CCO[C@H](CCc2cc(O)ncn2)C1	257276768	NVANFFAEPYGVNW-CYBMUJFWSA-N	316.361	0.995	0	40	DCAB	
CCn1cc2c(n1)[C@H](COC)CN(C(=O)[C@H]1[C@H]3COC[C@H]31)C2	585111050	XWJNJHUWTZRQJI-FQUUOJAGSA-N	305.378	0.868	0	40	DCAB	
Cc1cnn(CC(=O)N2CCO[C@H](C(=O)NC3CCCC3)C2)c1	19747762	CSUYINPOJDJFAX-AWEZNQCLSA-N	320.393	0.478	0	40	DCAB	
COC(=O)CCNS(=O)(=O)c1ccc(NC(C)=O)cc1	8131768	JRCTZDCGDIKXJD-UHFFFAOYSA-N	300.336	0.486	0	40	DCAB	
CC(C)N1C[C@]2(CCN(C(=O)c3cnccn3)C2)COCC1=O	2037984788	NWCHHNOARFVNPW-MRXNPFEDSA-N	318.377	0.576	0	40	DCAB	
CN1C[C@H]2CN(C(=O)Cc3ccncc3)CC[C@@H]2OCC1=O	2037984855	PTPNDNAXRFGJAN-KBPBESRZSA-N	303.362	0.330	0	40	DCAB	
COc1ccc(-c2nnnn2[C@H]2CC(=O)[C@@H]3OC[C@H]2O3)cc1	108487	ULEGEYRULHFLMG-ZKYQVNSYSA-N	302.290	0.604	0	40	DCAB	
COc1cn(CC(N)=O)c(CSc2nccc(C)n2)cc1=O	9815233	XYHIESWZTONUPD-UHFFFAOYSA-N	320.374	0.733	0	40	DCAB	
COCCNC(=O)[C@H]1CCc2c(C(=O)NCC(C)C)ncn2C1	2055718048	XWXANBRVMOCSSB-LBPRGKRZSA-N	322.409	0.594	0	40	DCAB	
C=CS(=O)(=O)NCCNS(=O)(=O)c1cccc(Cl)c1	618255583	FUUVSKZFZHEXQQ-UHFFFAOYSA-N	324.811	0.681	0	40	DCAB	
C[C@@H]1C[C@@H]1C(=O)NCC(=O)NCC(=O)NCc1ccccc1	31423564	NLGZLLYDURMZMI-YPMHNXCESA-N	303.362	0.191	0	40	DCAB	
Nc1nccnc1C(=O)Nc1cccc(N2C(=O)CNC2=O)c1	31534903	ZKALILQLZSNGNI-UHFFFAOYSA-N	312.289	0.367	0	40	DCAB	
Cc1ccc(/N=c2\sc3c(=O)[nH]c(=O)[nH]c3n2CCO)cc1	32603845	PVDYLAOJNRPDID-PFONDFGASA-N	318.358	0.613	0	40	DCAB	
Cc1n[nH]c(C(=O)N2CC[C@H](C(N)=O)C2)c1Br	54080571	MEMFAPKWVDJOCO-LURJTMIESA-N	301.144	0.428	0	40	DCAB	
CN(CCS(=O)(=O)CCC(N)=O)[C@H]1CCc2ccccc21	42626993	ZWJWLWBNIHCGQE-AWEZNQCLSA-N	310.419	0.896	0	40	DCAB	
CCc1nn2c(=O)cc(CSc3nnnn3C)nc2s1	7985412	PGBSCFBFYOMQHQ-UHFFFAOYSA-N	309.380	0.529	0	40	DCAB	
CCc1cc2c(=O)n(CCC(=O)NC(=O)NC)cnc2s1	26112036	VEJUIGJTPVEOCE-UHFFFAOYSA-N	308.363	0.866	0	40	DCAB	
COCCN(CC(N)=O)S(=O)(=O)c1ccc(C)c(F)c1	58174501	SWJGXTUETVNBLU-UHFFFAOYSA-N	304.343	0.257	0	40	DCAB	
Cc1cc(NC(=O)CCN2CCN(c3cnccn3)CC2)no1	27635408	MCQSZINRSUMYLV-UHFFFAOYSA-N	316.365	0.924	0	40	DCAB	
Cc1ccc(S(=O)(=O)CC(=O)N[C@@H]2CCCCNC2=O)cc1	44947279	LNGUAYVFGFGTQQ-CYBMUJFWSA-N	324.402	0.554	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=S)N[C@H]2C[C@@H]3CC[C@@H]2C3)CC1	102052177	SJVGEJSXUISJDM-UTUOFQBUSA-N	317.480	0.627	0	40	DCAB	
O=C(Cn1cnnn1)N1CCN(Cc2cccc(Cl)c2)CC1	45291509	VZHIHEKCUJIVIU-UHFFFAOYSA-N	320.784	0.671	0	40	DCAB	
Cn1cc(S(=O)(=O)NCCCCCC(=O)O)cc1C(N)=O	37418416	FPZOXOQMAIPNJT-UHFFFAOYSA-N	317.367	0.047	0	40	DCAB	
CCN1C[C@H]2CCN(C(=O)c3ccnnc3)CC[C@H]2S1(=O)=O	107183914	NFLVWLWPQJINHA-CHWSQXEVSA-N	324.406	0.363	0	40	DCAB	
COCCNC(=O)CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O	3280104	OFUPXZQHVGOKLO-MRXNPFEDSA-N	317.345	0.143	0	40	DCAB	
CCn1nc2c(cc1=O)CN(CC(=O)Nc1nccs1)CC2	72302258	FDMGEGANAXIXKE-UHFFFAOYSA-N	319.390	0.717	0	40	DCAB	
O=S1(=O)CC[C@H](S(=O)(=O)NCCc2ccccc2)C1	5012169	LCSCHTSUTCJKPM-LBPRGKRZSA-N	303.405	0.336	0	40	DCAB	
COc1ccc(CN2CCN(S(N)(=O)=O)CC2)cc1OC	65457269	CZXKRQTZIJMHHD-UHFFFAOYSA-N	315.395	0.025	0	40	DCAB	
COc1c(C)cnc(CN2CCN(S(N)(=O)=O)CC2)c1C	71893601	CCBAGUOGNNWQJM-UHFFFAOYSA-N	314.411	0.028	0	40	DCAB	
O=C(CSc1nnc([C@@H]2CCS(=O)(=O)C2)o1)NC1CC1	8261798	ZWBMWSTXHJGXNS-SSDOTTSWSA-N	317.392	0.342	0	40	DCAB	
CCOCC(=O)NC[C@@H](Cc1ccccc1)NC(=O)COCC	69347752	YMQYOVFESVFPFS-OAHLLOKOSA-N	322.405	0.903	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc(NC(=O)NCCCO)cc1	43382403	MOMQVKAZTFIIIB-UHFFFAOYSA-N	301.368	0.441	0	40	DCAB	
COC(=O)[C@@H]1CN(CCN)CCN1C(=O)OCc1ccccc1	79419893	FIBFTMTWZYYNAJ-AWEZNQCLSA-N	321.377	0.441	0	40	DCAB	
CN(C)c1cnnc(N2CCN(C(=O)c3ccccn3)CC2)c1	224310632	WSRAQFBPIFCHRP-UHFFFAOYSA-N	312.377	0.900	0	40	DCAB	
CCNS(=O)(=O)N1CCN(Cc2nccn2C(F)F)CC1	86248375	SQBBWVNFYJQFAP-UHFFFAOYSA-N	323.369	0.250	0	40	DCAB	
CN1CCN([C@H]2COC3(CCN(Cc4cc[nH]n4)CC3)C2)CC1	96074164	XEQFOUCEDIBZQA-MRXNPFEDSA-N	319.453	0.781	0	40	DCAB	
C[C@H](CCc1cccn1C)NC(=O)NC[C@@H]1CN(C)CCN1C	96440120	WYNPVGHFEOUGQP-GDBMZVCRSA-N	321.469	0.891	0	40	DCAB	
CC(=O)NCc1cnc([C@H]2CN(c3ccnc(C)n3)CCO2)[nH]1	257222983	DVJHMBCAUBMYAG-CYBMUJFWSA-N	316.365	0.722	0	40	DCAB	
Cc1ccsc1C(=O)N1CC[C@](O)(CN2CCOCC2)C1	257263020	LOAIMLGIOCVSHG-HNNXBMFYSA-N	310.419	0.966	0	40	DCAB	
CCn1ncc(Cl)c1C(=O)N1C[C@H](CC(=O)NC)[C@@H](O)C1	585277751	LBSFLSQWNZTCRL-WPRPVWTQSA-N	314.773	0.125	0	40	DCAB	
CN1CCO[C@@H](CNCCC(=O)N2CCc3sccc3C2)C1	69589936	YHPOGGSTFYPFKJ-AWEZNQCLSA-N	323.462	0.943	0	40	DCAB	
OC[C@@H]1O[C@@H](n2cnc3c(Cl)nc(Cl)nc32)C[C@H]1O	164216227	WCBMAWWRSUVVSE-NGJCXOISSA-N	305.121	0.774	0	40	DCAB	
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)ccc1O	5006470	ILIAJBZVIDXNAI-UXBLZVDNSA-N	320.301	0.857	0	40	DCAB	
Cc1cn([C@@H]2C[C@H]3O[P@](C)(=O)OC[C@@H]3O2)c(=O)[nH]c1=O	5706575	NISQYKIKESMUCC-ICMKXGNNSA-N	302.223	0.371	0	40	DCAB	
C[C@@H](Cn1nnc2ccccc21)NC(=O)CN1CCCC1=O	12141931	ZIZZTQMVEKKXKM-NSHDSACASA-N	301.350	0.558	0	40	DCAB	
COC(=O)[C@@]1(C)N[C@H](c2ccccc2C)[C@@H]2C(=O)N(C)C(=O)[C@H]21	4883622	VRNUMPUGSANNOM-ZHRONYKTSA-N	316.357	0.802	0	40	DCAB	
Cc1ncncc1C(=O)N1CC[C@@]2(COCC(=O)N(C)C2)C1	2037984610	HBEFBIDJOJKVOP-HNNXBMFYSA-N	304.350	0.106	0	40	DCAB	
O=C(c1cncnc1)N1CC2(C[C@@H](N3CCOCC3)CS2)C1	2056224280	UEVNEOYPIBCWHV-CYBMUJFWSA-N	320.418	0.509	0	40	DCAB	
O=C1COC2(CCN(C(=O)c3cc(C4CC4)on3)CC2)CN1	1146923319	QIMZAEATSYOTKO-UHFFFAOYSA-N	305.334	0.673	0	40	DCAB	
Fc1cccnc1N1C[C@@H]2CN(CCn3nccn3)C[C@@H]2C1	2086939570	RHTCJWZEIBFICO-BETUJISGSA-N	302.357	0.880	0	40	DCAB	
O=C(NC1CCC1)C1=NO[C@@H]2CN(C(=O)C3(F)CCC3)C[C@H]12	1565545136	DPQIQAAFJXETJM-WDEREUQCSA-N	309.341	0.761	0	40	DCAB	
COCCNC(=O)[C@H]1CCc2c(C(=O)NC3CC3)ncn2C1	2055715765	IKHIUDJXCXDJCQ-JTQLQIEISA-N	306.366	0.100	0	40	DCAB	
CC(C)NC(=O)CN1CCC[C@@H](NS(=O)(=O)C2CC2)C1	2086868983	NJDAOVUDQOOUML-LLVKDONJSA-N	303.428	0.057	0	40	DCAB	
CCOC(=O)CN1C(=O)[C@H]2C[C@@H](O)CN2C(=O)c2ccccc21	36575576	PCXIUDUAIJGXIX-ZWNOBZJWSA-N	318.329	0.172	0	40	DCAB	
O=C1[C@H]2[C@@H]3C[C@@H]([C@H](O)[C@H]3O)[C@H]2C(=O)N1c1cccc(Cl)c1	38690053	JHVMYMCZPFIKFZ-FQIARQCESA-N	307.733	0.817	0	40	DCAB	
CC[C@H](C)[C@H](NC(=O)NCCCN1CCOCC1)C(=O)OC	20357794	CTWCFLTWOSPUGK-STQMWFEESA-N	315.414	0.596	0	40	DCAB	
NS(=O)(=O)CCNC(=O)[C@@H]1CCCO[C@H]1c1ccccc1	40378299	OUSUPFATTKOGHL-OLZOCXBDSA-N	312.391	0.559	0	40	DCAB	
CS(=O)(=O)NCCCNC(=O)CSc1cccs1	40511027	KFOJUXJNHSCCGT-UHFFFAOYSA-N	308.450	0.896	0	40	DCAB	
Cc1ccc(CNC(=O)Cn2cnc3c(cnn3C)c2=O)n1C	21328039	NPRNGSWZNSKQAQ-UHFFFAOYSA-N	314.349	0.093	0	40	DCAB	
CCN(CC)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC	79001	DJRSYVWEFRXRFR-UHFFFAOYSA-N	322.413	0.207	0	40	DCAB	
CCN(CC)C(=O)[C@@]1(C)NS(=O)(=O)c2ccccc2C1=O	1559800	NZXZTNFAVIPLJD-AWEZNQCLSA-N	310.375	0.788	0	40	DCAB	
COc1ccc(NC(=O)CSc2nncc(=O)n2N)cc1	4338115	OYAGHUKALZJXMK-UHFFFAOYSA-N	307.335	0.092	0	40	DCAB	
O=c1[nH]cc(S(=O)(=O)Nc2ccc(F)cc2F)c(=O)[nH]1	4479995	PACWULORORWNBF-UHFFFAOYSA-N	303.246	0.142	0	40	DCAB	
CC(C)COC(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O	4974729	INHTZSHVHMIHHB-XKSSXDPKSA-N	316.379	0.884	0	40	DCAB	
COc1ccc(NC(=O)[C@H]2CC(=O)Nc3ncnn32)c(OC)c1	9087409	GGCYWQJTXDCVFO-SNVBAGLBSA-N	317.305	0.817	0	40	DCAB	
CC1CCN(C(=O)Cn2nnn(-c3ccccc3)c2=O)CC1	9722133	WBDSYGVMASCMNW-UHFFFAOYSA-N	301.350	0.688	0	40	DCAB	
CCS(=O)(=O)c1ccc(C(=O)N2CCNC(=O)[C@@H]2C)cc1	11694214	DMTPHLLJGLRAGB-JTQLQIEISA-N	310.375	0.441	0	40	DCAB	
CN(C(=O)[C@H]1CCCC[C@@H]1C(=O)O)C1CCS(=O)(=O)CC1	14162612	SEORMSQZVFJNOW-RYUDHWBXSA-N	317.407	0.913	0	40	DCAB	
Cc1cc(C(=O)NN2C(=O)[C@H]3[C@@H]4CC[C@@H](O4)[C@@H]3C2=O)cs1	17031304	AHCCMFSQBMPLSK-VLEAKVRGSA-N	306.343	0.864	0	40	DCAB	
COc1ccc(OC)c(S(=O)(=O)NCC(=O)N(C)C)c1	21185683	SVVPLTXHUSQHNW-UHFFFAOYSA-N	302.352	0.070	0	40	DCAB	
Cn1c(=O)ccn(CC(=O)N(Cc2cccnc2)C2CC2)c1=O	30579859	UIEDNABOOKBPFD-UHFFFAOYSA-N	314.345	0.133	0	40	DCAB	
CCCc1cc(=O)[nH]c(SCC(=O)N2CCN(C)CC2)n1	32521366	BLTUQILIRKQYQU-UHFFFAOYSA-N	310.423	0.589	0	40	DCAB	
CCOC(=O)c1c(CCCO)cnc2nc(C(=O)OC)nn12	32625190	IXEAJYSLHUKWRY-UHFFFAOYSA-N	308.294	0.013	0	40	DCAB	in-vitro
C[C@@H](OCC(F)(F)F)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1	42882188	PVIKUVKEMCUBPK-HTQZYQBOSA-N	303.302	0.599	0	40	DCAB	
O=C(CN1CCS(=O)(=O)CC1)Nc1ccc2ccccc2n1	44907320	IPXYERTVNAOQHB-UHFFFAOYSA-N	319.386	0.904	0	40	DCAB	
COc1ccc(CC(=O)N2CCC(C(N)=O)CC2)cc1OC	45573693	OWEBRQZKUVRPJK-UHFFFAOYSA-N	306.362	0.970	0	40	DCAB	
O=C1C[C@@H](c2ccccc2)N(CC(=O)N2CCOCC2)CCN1	52834114	SFIVDOYUMNWMLJ-HNNXBMFYSA-N	317.389	0.408	0	40	DCAB	
O=C(NCc1nnc2n1CCC2)c1ccnc(-n2cncn2)c1	53792917	FUSPICONFHOUSC-UHFFFAOYSA-N	310.321	0.130	0	40	DCAB	
CN(CCOc1ccccc1F)Cc1cc(=O)n(C)c(=O)n1C	56656726	UYOFYZAYKMVEPW-UHFFFAOYSA-N	321.352	0.734	0	40	DCAB	
O=C(CN1C(=O)CNC1=O)NCC12CC3CC(CC(C3)C1)C2	60504571	QUHHOMWAMRYZAZ-UHFFFAOYSA-N	305.378	0.871	0	40	DCAB	
CCOC(=O)CN(Cc1nc2c(cnn2C)c(=O)[nH]1)CC(C)C	65415737	YELGBJSHNSGAFW-UHFFFAOYSA-N	321.381	0.678	0	40	DCAB	
O=C(CCN1C(=O)NC2(CCCC2)C1=O)N1CCSCC1	65550457	WFPHXPPFOJHUKF-UHFFFAOYSA-N	311.407	0.817	0	40	DCAB	
CCCn1nc(C(=O)O)c2c1CC[C@@H](NCCNC(C)=O)C2	67919660	XDKXBJPKMYTIRR-LLVKDONJSA-N	308.382	0.574	0	40	DCAB	
Cn1cc(-c2ncc(C(=O)N3CCNC(=O)C3(C)C)s2)cn1	69702465	QBHJGFJWBPEZDZ-UHFFFAOYSA-N	319.390	0.894	0	40	DCAB	
C[C@H](C(=O)Nc1nncs1)n1nnc2ccccc2c1=O	71334000	BFJPIRRJFWQGPX-SSDOTTSWSA-N	302.319	0.843	0	40	DCAB	
CC(C)c1noc(CN2CCN(C(=O)c3cn[nH]n3)CC2)n1	71839635	XXAIOJAUVGOSHX-UHFFFAOYSA-N	305.342	0.269	0	40	DCAB	
COC(=O)c1ccc(C(=O)NCCCN2C(=O)CNC2=O)cc1	72273274	IYFPZWXHELUJPF-UHFFFAOYSA-N	319.317	0.145	0	40	DCAB	
CN(C)C(=O)[C@H]1CCCCN1S(=O)(=O)c1cn(C)cn1	72368831	KQDDIWIUNYSBEN-SNVBAGLBSA-N	300.384	0.052	0	40	DCAB	
C[C@H]1Oc2c(cccc2C(=O)NCCN2CCOCC2)NC1=O	74733457	YZPIKAMIBOYIOC-LLVKDONJSA-N	319.361	0.468	0	40	DCAB	
C[C@H](C(=O)NCC1CCCCC1)S(=O)(=O)c1nc[nH]n1	86169897	UDYMWIOQEODCLL-SECBINFHSA-N	300.384	0.663	0	40	DCAB	
NC(=O)[C@@H]1CN(C(=O)[C@@H]2C[C@@]23CCc2ccccc23)CCO1	95404178	JKZUILKYAJJVTR-GRDNDAEWSA-N	300.358	0.603	0	40	DCAB	
NC(=O)c1cc([C@@H]2CCCN(C(=O)NC[C@H]3CCCO3)C2)n[nH]1	95410058	JAZCUTKJNAJYRA-GHMZBOCLSA-N	321.381	0.577	0	40	DCAB	
CNC(=O)CO[C@H]1CO[C@]2(CCN(Cc3ccncc3F)C2)C1	96072294	PWEUNNWKNLWBPY-CZUORRHYSA-N	323.368	0.717	0	40	DCAB	
CN(C)CCOC[C@@H]1CC[C@H]2[C@@H]1OCCN2C(=O)c1c[nH]cn1	96082441	VIFQJRZDNYDPSZ-AEGPPILISA-N	322.409	0.608	0	40	DCAB	
O=S(=O)(C1CCCCC1)C1CN(S(=O)(=O)C2CC2)C1	96104375	LHVLNGIIAMSGQA-UHFFFAOYSA-N	307.437	0.910	0	40	DCAB	
Cn1cc(C(=O)NCC2CCN(C(=O)NC(C)(C)C)CC2)nn1	96120321	UJDQKTWDIQYGPP-UHFFFAOYSA-N	322.413	0.765	0	40	DCAB	
O=C(c1n[nH]c2c1CN(C[C@@H]1CCOC1)CC2)N1CCOCC1	96187401	YIGIABFOHVZFMB-LBPRGKRZSA-N	320.393	0.277	0	40	DCAB	
Cc1[nH]c2ncnn2c(=O)c1CCC(=O)Nc1nccs1	101502942	SPHGSJGYZCOTEQ-UHFFFAOYSA-N	304.335	0.754	0	40	DCAB	
C[C@H]1CCNC(=O)[C@H]1NC(=O)NCCc1cn2ccccc2n1	193750100	UFQVSLHBXXBUJF-FZMZJTMJSA-N	315.377	0.701	0	40	DCAB	
COC(=O)[C@]1(C)N[C@H](c2ccccc2F)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	222436149	LTCQVMPLFLONCN-DSZLRUIBSA-N	320.320	0.633	0	40	DCAB	
CN(C)Cc1c(C(=O)O)[nH]c(=O)n(-c2ccc(F)cc2)c1=O	222663408	VGYPXQURXJOPKB-UHFFFAOYSA-N	307.281	0.425	0	40	DCAB	
Cn1nc2c(cc1=O)C[C@H](C(=O)NCCCn1cccn1)CC2	238892161	QSFRFBCXLVNZEU-GFCCVEGCSA-N	315.377	0.288	0	40	DCAB	
CN1Cc2ccnn2C[C@H](CNS(=O)(=O)c2ccccc2)C1	248081249	AJVRRJSJLDCLST-CYBMUJFWSA-N	320.418	0.923	0	40	DCAB	
COc1nn(C)cc1C(=O)NCc1nc(-c2cc(C)on2)no1	252540410	PJNAVERKICNCMD-UHFFFAOYSA-N	318.293	0.705	0	40	DCAB	
Cc1ccc(C(=O)N[C@@H]2CC[C@@H](N3CCCC3)[C@@H]2O)c(=O)n1C	257295920	RALLIWAJPKLYFX-RBSFLKMASA-N	319.405	0.411	0	40	DCAB	
CN1CCN(C[C@@]2(O)CCN(C(=O)c3ccsc3)C2)CC1	257327279	XATZXTCSUNCYLR-HNNXBMFYSA-N	309.435	0.573	0	40	DCAB	
Cn1ccc(CC(=O)N2CC[C@H]3[C@H]2CC(=O)N3CC2CC2)n1	585107634	BTCOUSVTFJBZHG-UONOGXRCSA-N	302.378	0.574	0	40	DCAB	
CO[C@@H]1CCC[C@@H](N(C)C(=O)/C=C/CN2CCOCC2)[C@H]1O	585290915	ITBXMZDNBOYYCX-CUBFUVFKSA-N	312.410	0.262	0	40	DCAB	
CN(c1ncc(F)cn1)C1CN(c2ccc3nncn3n2)C1	585592451	FQLJSTRRNUPKNR-UHFFFAOYSA-N	300.301	0.378	0	40	DCAB	
O=C(NCCn1cccnc1=O)[C@H]1COc2ccccc2O1	675008177	GNERBOCRULCRNP-CYBMUJFWSA-N	301.302	0.200	0	40	DCAB	
O[C@H]1[C@H](NCc2cccs2)[C@H]2CO[C@H](O2)[C@@H]1n1cncn1	952844678	ICOLJDSFFXCHPG-NJMOYASZSA-N	308.363	0.155	0	40	DCAB	biogenic,in-vitro
Cn1ccnc(N2CCC[C@H](COc3ncccn3)C2)c1=O	1776000489	JGCHVHQVXHQELY-LBPRGKRZSA-N	301.350	0.866	0	40	DCAB	
Cn1cncc1CN1C[C@@H]2OCCN(Cc3cccnc3)[C@H]2C1	2056224594	XRSUZJAVZWWKJG-IRXDYDNUSA-N	313.405	0.900	0	40	DCAB	
CCN(CC)CCOC(=O)c1ccc(S(N)(=O)=O)cc1	1748019	LDAMQAZOZRFNKL-UHFFFAOYSA-N	300.380	0.833	0	40	DCAB	
COC(=O)CNC(=O)COC(=O)c1cc(=O)c2ccccc2o1	2632763	NUFROJMXAMWFTG-UHFFFAOYSA-N	319.269	0.239	0	40	DCAB	
O=C(NCCCO)C(=O)Nc1cccc(Br)c1	3059905	GUIYJIRQMDXNBT-UHFFFAOYSA-N	301.140	0.886	0	40	DCAB	
CN(CC(=O)N1CCc2ccccc21)[C@H]1CCS(=O)(=O)C1	3327822	NUCMTUBIMQUGAI-ZDUSSCGKSA-N	308.403	0.695	0	40	DCAB	
O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1nccs1	4290014	OHAMBZMZSMOFBZ-CBZSFBHOSA-N	303.343	0.889	0	40	DCAB	
Cc1ccc(-n2nnnc2SCC(=O)NC(N)=O)c(C)c1	4768161	WIANELHGYVIUFZ-UHFFFAOYSA-N	306.351	0.566	0	40	DCAB	
COC(=O)[C@@H](CCCCN)NS(=O)(=O)c1ccccc1	6384798	SUUIFOWVBIVHPB-GFCCVEGCSA-N	300.380	0.636	0	40	DCAB	
CC(=O)c1cccc(N2C(=S)N[C@H]3CS(=O)(=O)C[C@@H]32)c1	6719400	JRAMKMPCAPOWEP-RYUDHWBXSA-N	310.400	0.749	0	40	DCAB	
COCCNC(=O)COc1ccc2nc3n(c(=O)c2c1)CCC3	8765343	COHUCKDVDPJHJT-UHFFFAOYSA-N	317.345	0.484	0	40	DCAB	biogenic
COCCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(C)cc1	9227672	VYQGHFQJSOPNJU-NSHDSACASA-N	300.380	0.424	0	40	DCAB	
Cc1ccccc1C(=O)N[C@@H](C(=O)/N=c1\[nH]cn[nH]1)C(C)C	12974050	FHBBGHQUTDQHFB-GFCCVEGCSA-N	301.350	0.928	0	40	DCAB	
COc1ccc(NC(=O)C[C@@H]2C(=O)Nc3ncnn32)c(OC)c1	13725409	YNHXGJGXESRQCA-SNVBAGLBSA-N	317.305	0.817	0	40	DCAB	
COC(=O)/C=c1/sc2nc3sc(C)c(C)c3c(=O)n2c1=O	13750670	KBKNZWQYPPTNRG-QPJJXVBHSA-N	322.367	0.620	0	40	DCAB	
CS(=O)(=O)c1cc(F)ccc1N1CCC(C(N)=O)CC1	15443227	NESCEWNXAYDQRB-UHFFFAOYSA-N	300.355	0.931	0	40	DCAB	
O=C(NCCCN1CCOCC1)[C@@H]1COc2ccccc2O1	20290079	AFKPUDOAONZLNQ-HNNXBMFYSA-N	306.362	0.665	0	40	DCAB	
CCOC(=O)[C@@H]1CCCN(C(=O)c2c(C(=O)O)cnn2C)C1	20614722	GPYDDRLIUMWMNU-SECBINFHSA-N	309.322	0.534	0	40	DCAB	
CC(C)NC(=O)c1ccc2c(c1)nc1n2CCN(CCO)C1	20735828	LQQWJICDURVAHF-UHFFFAOYSA-N	302.378	0.982	0	40	DCAB	
CCCN1C[C@@H](NC(=O)[C@@H]2COc3ccccc3O2)CC1=O	20996159	UVWMZPAZONTGRL-FZMZJTMJSA-N	304.346	0.954	0	40	DCAB	
CC(C)CN(CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)CC(C)C	26647004	QNNAZJNURYWNQY-UHFFFAOYSA-N	324.425	0.463	0	40	DCAB	
CC[C@@H]1CN(C(=O)c2ccc(S(=O)(=O)NC)o2)CCO1	30600679	ZJXUJCGTBLJYFU-SECBINFHSA-N	302.352	0.439	0	40	DCAB	
Cc1cn(S(=O)(=O)c2ccccc2C(=O)O)c(O)nc1=O	35189292	GYUFQJJFSAISJA-UHFFFAOYSA-N	310.287	0.193	0	40	DCAB	
Cc1ccc(C(=O)c2c(CN3CC3)n(C)c(=O)n(C)c2=O)cc1	36366514	BGBYWAIXYDBIBL-UHFFFAOYSA-N	313.357	0.439	0	40	DCAB	
COc1ccc(CC(=O)N[C@@H](C)C(=O)N2CCOCC2)cc1	41248153	MHANSCCGRIDSSL-LBPRGKRZSA-N	306.362	0.601	0	40	DCAB	
Cc1nn(C)c(Cl)c1C(=O)NC[C@@H]1CCS(=O)(=O)C1	44722739	JTFQINNZRMVVGB-QMMMGPOBSA-N	305.787	0.546	0	40	DCAB	
CCn1cnnc1CNC(=O)c1ccc(N2CCNC2=O)cc1	44943783	GCQQQBSYWZOFSS-UHFFFAOYSA-N	314.349	0.758	0	40	DCAB	
CNS(=O)(=O)c1cccc(CNC(=O)Nc2cn[nH]c2)c1	44970142	YQKSBYMGWPZVHJ-UHFFFAOYSA-N	309.351	0.640	0	40	DCAB	
NC(=O)C1CCN(C(=O)CS(=O)(=O)c2ccccc2)CC1	48274019	VRHHIWLZZDSXOZ-UHFFFAOYSA-N	310.375	0.184	0	40	DCAB	
CCN1C[C@@H](C(=O)N2CCC(Nc3cccnn3)CC2)CC1=O	69779842	BBFGHVUQVLQQQT-LBPRGKRZSA-N	317.393	0.748	0	40	DCAB	
CCOCCN1CCN(CC(=O)NC2CCOCC2)C[C@@H]1C	69779889	WDPKYBWOSFGLMH-AWEZNQCLSA-N	313.442	0.324	0	40	DCAB	
O[C@@H](CN1CCO[C@H](Cn2cncn2)C1)c1ccccc1F	69840728	IHULNDNOFACIOP-WFASDCNBSA-N	306.341	0.852	0	40	DCAB	
COCCS(=O)(=O)N1CCC(NC(=O)CC(C)(C)C)CC1	72265448	HLQLUEYODOVFHL-UHFFFAOYSA-N	320.455	0.979	0	40	DCAB	
CC(C)N1C[C@H](NC(=O)NC[C@@H](C)Cn2cccn2)CC1=O	72293212	QRGLDEYEGVXLIJ-CHWSQXEVSA-N	307.398	0.828	0	40	DCAB	
O=C([C@H]1CCCN(S(=O)(=O)c2cn[nH]c2)C1)N1CCCC1	72368748	JAHLHOYYOJURAI-NSHDSACASA-N	312.395	0.433	0	40	DCAB	
O=C(COc1ncccn1)Nc1cnc(N2CCCC2)nc1	75161798	CHPOBZNIOCQPBN-UHFFFAOYSA-N	300.322	0.884	0	40	DCAB	
CCCc1n[nH]c([C@@H]2CN(C(=O)c3cnccn3)CCO2)n1	78889957	LHCONJGGMZRCLH-NSHDSACASA-N	302.338	0.761	0	40	DCAB	
Cn1cccc(C(=O)NC[C@@H](O)c2ccc3c(c2)CCO3)c1=O	85558947	ZKNNNZWLCXWSMM-CQSZACIVSA-N	314.341	0.784	0	40	DCAB	
COC(=O)[C@@H]1C[C@H](O)[C@H](N2CC[C@H](Cc3cnn(C)c3)C2)C1	89755585	XKCCSQWBVUGRCU-BEAPCOKYSA-N	307.394	0.597	0	40	DCAB	
CNC(=O)CN1c2ccccc2C(=O)N(C)[C@H]1c1nccn1C	95962035	XKWNSEQUVLECET-OAHLLOKOSA-N	313.361	0.757	0	40	DCAB	
CNC1CCN(S(=O)(=O)c2cccc(-n3cnnn3)c2)CC1	95972628	SKYFQCBGFDUROQ-UHFFFAOYSA-N	322.394	0.035	0	40	DCAB	
CCNC(=O)[C@@H]1CCCN1[C@H](Cc1ccccc1)C(=O)NC	96113015	HNYZIEBHSXANOY-LSDHHAIUSA-N	303.406	0.944	0	40	DCAB	biogenic,in-vitro
O=S1(=O)CCN(C2CCN(CC(F)(F)F)CC2)CC1	97147492	VDLOWPXELWAUAP-UHFFFAOYSA-N	300.346	0.744	0	40	DCAB	
CN(C)c1cncc(O[C@H]2CCN(C(=O)N3CCNC3=O)C2)n1	225407120	AXGMXVWNFNASCR-JTQLQIEISA-N	320.353	0.141	0	40	DCAB	
COc1ccc(O[C@H]2CCN(C(=O)N3CCNC3=O)C2)nn1	225441379	WISCVRFGJALMIQ-VIFPVBQESA-N	307.310	0.084	0	40	DCAB	
CN(C(=O)Oc1ccccc1)C1=NS(=O)(=O)N(C)C(=O)O1	255190442	XGVNDMBQXBEUHZ-UHFFFAOYSA-N	313.291	0.800	0	40	DCAB	
CNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)c2ccsc2)C1	257220490	DLAXOWUWXSIXDC-LBPRGKRZSA-N	309.391	0.415	0	40	DCAB	
Nc1cc(CC[C@@H]2CN(C(=O)CCC(=O)O)CCO2)ccn1	257285755	PIQSFCQQDWEYQM-GFCCVEGCSA-N	307.350	0.689	0	40	DCAB	
CCOc1ncccc1C(=O)N1CC[C@H](O)[C@@H](NC(C)=O)CC1	257289167	PXHCJCNHEOCPIT-KBPBESRZSA-N	321.377	0.582	0	40	DCAB	
CN([C@@H]1CCC[C@@H](O)[C@@H]1O)S(=O)(=O)c1ccc(F)cc1	257315047	UZRVHWSALGPWDG-JHJVBQTASA-N	303.355	0.721	0	40	DCAB	
COc1cccc(O[C@@H]2C[C@@H](NC(N)=O)[C@H](N(C)C)[C@H]2O)c1	257316784	VGZHINQGCHXNKO-MQYQWHSLSA-N	309.366	0.174	0	40	DCAB	
CN(Cc1ccc(F)cc1)C[C@]1(O)CCCN(C(=O)CN)CC1	257321592	WCGXXFJSFCVQRE-KRWDZBQOSA-N	323.412	0.960	0	40	DCAB	
Cn1cc([C@@H]2CCCCN2C(=O)c2ccc(=O)n(C)n2)cn1	328911058	NXIKQANHGGDVLK-ZDUSSCGKSA-N	301.350	0.881	0	40	DCAB	
CCCCCC(=O)N[C@H]1CO[C@@H](CN2CCN(C)CC2)[C@@H]1O	514288652	JUSSKVQRTQDYII-OFQRWUPVSA-N	313.442	0.059	0	40	DCAB	biogenic,in-vitro
COCCN1CC[C@H]2CN(C(=O)c3ccnc(F)c3)C[C@H]2C1=O	585107864	WJHMEWKUSFZRFJ-QWHCGFSZSA-N	321.352	0.788	0	40	DCAB	
COCCN1CC2(CCN(C(=O)c3cc[nH]n3)CC2)CC1=O	1565544649	NGXCBPICFGYMRU-UHFFFAOYSA-N	306.366	0.511	0	40	DCAB	
O=C(CN1C[C@H]2CN(c3ncccn3)C[C@@H]2C1)N1CCCC1	2055730172	HSVVTLMMHGVRTG-KBPBESRZSA-N	301.394	0.467	0	40	DCAB	
O=C(Nc1ccc(Cl)cc1Cl)NC(CO)(CO)CO	3047993	HDEWZBCKCCRANR-UHFFFAOYSA-N	309.149	0.831	0	40	DCAB	
CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C1CC1)n2C	5109553	DOZWPDOXUJMRSJ-UHFFFAOYSA-N	320.349	0.677	0	40	DCAB	
CCONC(=O)CCNS(=O)(=O)c1ccc(OCC)cc1	13012796	AMOGZHCPOFMGAW-UHFFFAOYSA-N	316.379	0.821	0	40	DCAB	
O=C(NCCN1CCOCC1)[C@H]1C2CCC(CC2)[C@H]1C(=O)O	13320519	PGLQBYMUSHKMEA-CLRIEMFWSA-N	310.394	0.572	0	40	DCAB	
O=C(CNC(=O)c1ccc2c(c1)OCO2)NCCc1c[nH]cn1	13550544	WXJURWXTIXTZCZ-UHFFFAOYSA-N	316.317	0.227	0	40	DCAB	biogenic
CCOCC(=O)OCC(=O)Nc1ccccc1S(C)(=O)=O	14242023	JIXBEOUNNLHJGL-UHFFFAOYSA-N	315.347	0.608	0	40	DCAB	
Cc1c(NC(=O)CN2CCN(C3CCCC3)C(=O)C2)cnn1C	19658904	DWHZYGTUNDPJIC-UHFFFAOYSA-N	319.409	0.754	0	40	DCAB	
CC(=O)N1CCCN(Cc2nnnn2Cc2ccccc2)CC1	25820309	BBQSGAJNCJDXSW-UHFFFAOYSA-N	314.393	0.776	0	40	DCAB	
Cc1[nH]c2ccccc2c1C(=O)C(=O)N[C@H]1CCS(=O)(=O)C1	30871135	WFFUNBZKHXTHFA-JTQLQIEISA-N	320.370	0.962	0	40	DCAB	
CCOCCCNC(=O)C1=NN(c2ccccc2)C(=O)CN1	32659370	OLOMXRFSNVKLDT-UHFFFAOYSA-N	304.350	0.479	0	40	DCAB	
C[C@@H]1COCCN1C(=O)CCN1C(=O)NC2(CCCCC2)C1=O	33050321	JOHPDJLOSPRQMM-GFCCVEGCSA-N	323.393	0.879	0	40	DCAB	
CC[C@]1(C)NC(=O)c2ccc(C(=O)OC)cc2-n2nnnc21	35615796	OGMJBKGCDABLRN-AWEZNQCLSA-N	301.306	0.818	0	40	DCAB	
CCn1ncc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)c1C(N)=O	36610987	BXBPAUOXWJHYNP-DTWKUNHWSA-N	306.322	0.607	0	40	DCAB	
CS(=O)(=O)NCCNCc1cc(Cl)c2c(c1)OCCO2	37324551	NXDJOGWAEVJIFG-UHFFFAOYSA-N	320.798	0.750	0	40	DCAB	
Cc1nccn1CCNC(=O)C(=O)Nc1ccc(Cl)cn1	38720128	DBFUODUHQGJIIN-UHFFFAOYSA-N	307.741	0.995	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)N[C@H](C)[C@H]2CCCO2)cc1	40497658	JZRLNKTTYFCHKX-ZWNOBZJWSA-N	312.391	0.892	0	40	DCAB	
CN(CCCNC(=O)c1n[nH]c2ccccc12)S(C)(=O)=O	40515396	XCCYWBSQXSMHCK-UHFFFAOYSA-N	310.379	0.574	0	40	DCAB	
Cn1c(=O)ccn(CC(=O)NCc2ccc(Cl)s2)c1=O	44918658	QKERHTGCLYQJLR-UHFFFAOYSA-N	313.766	0.578	0	40	DCAB	
C[C@@H](Cc1ccccc1Cl)NC(=O)Cn1ccc(=O)[nH]c1=O	44939081	ZZSVJRKWQQLAHB-JTQLQIEISA-N	321.764	0.937	0	40	DCAB	
COC[C@H](C)NC(=O)CS(=O)(=O)c1cccc(OC)c1	44947710	HFOFBDBIMAPBLU-JTQLQIEISA-N	301.364	0.620	0	40	DCAB	
C[C@H](C(=O)NCCc1cnn(-c2ccccc2)c1)S(C)(=O)=O	44951502	ONAWKTYRTUZUET-GFCCVEGCSA-N	321.402	0.964	0	40	DCAB	
C[C@@H](C(=O)NCc1cnn(Cc2ccccc2)c1)S(C)(=O)=O	44952489	DLSGIJMCYNALEZ-LBPRGKRZSA-N	321.402	0.981	0	40	DCAB	
Cn1ncc2c(=O)n(CCC(=O)N3CCSCC3)cnc21	44955053	FJSNDJWZXQDNSW-UHFFFAOYSA-N	307.379	0.096	0	40	DCAB	
C[C@H](CNC(=O)N=c1[nH]c2ccccc2[nH]1)N1CCOCC1	48289185	DHKCVCXDRQOABC-LLVKDONJSA-N	303.366	0.827	0	40	DCAB	
COc1ncccc1CNC(=O)c1ccnc(-n2cncn2)c1	53798528	RLHRQCGMJLEXJK-UHFFFAOYSA-N	310.317	0.996	0	40	DCAB	
O=C(CN1CCCC1=O)NCc1ccc(N2CCOCC2)nc1	55149661	PMIFAZFJHRKBEY-UHFFFAOYSA-N	318.377	0.157	0	40	DCAB	
CNC(=O)NC(=O)[C@@H](C)N1CCN(c2ccc(F)cc2)CC1	57286395	GGYCZUDRINBXJD-LLVKDONJSA-N	308.357	0.792	0	40	DCAB	
CCOC(=O)CCNC(=O)[C@H](CCSC)NC(=O)CC	58324649	GMIKACGYKOHXNX-JTQLQIEISA-N	304.412	0.704	0	40	DCAB	
O=C1CN(C(=O)CN2CCC[C@H]2Cc2cccc(F)c2)CCN1	65553485	WYBHHLQKBNCDCT-HNNXBMFYSA-N	319.380	0.791	0	40	DCAB	
CN(CCO)Cc1nnnn1-c1ccccc1Br	68968584	MXKPXWJLGSCCOM-UHFFFAOYSA-N	312.171	0.849	0	40	DCAB	
CCOc1ncccc1C(=O)NC[C@H](C)N1CCN(C)CC1	71867494	VIGAEAQTHMSUKQ-ZDUSSCGKSA-N	306.410	0.846	0	40	DCAB	
COCCCNC(=O)[C@@H]1OCC(=O)N(C)[C@H]1c1cccc(F)c1	72241753	PBFZHCPCSPGFSA-LSDHHAIUSA-N	324.352	0.877	0	40	DCAB	
COCCn1cc(C(=O)N[C@H]2CCc3nccn3C2)ccc1=O	72278662	XFKYQLZLDYSVLY-ZDUSSCGKSA-N	316.361	0.436	0	40	DCAB	
COCC(=O)N1CCC2(CC1)CN(Cc1cccnc1)CCO2	96048944	FMUPFEWDYAZCEH-UHFFFAOYSA-N	319.405	0.921	0	40	DCAB	
O=C(c1cc[nH]n1)N1CC[C@]2(C[C@@H](Nc3cnccn3)CO2)C1	96219428	DIPKANKSSZBIEH-ABAIWWIYSA-N	314.349	0.685	0	40	DCAB	
CNC(=O)CO[C@H]1COC2(CCN(c3ncccn3)CC2)C1	96220466	NUHZVUCQSXUSQD-GFCCVEGCSA-N	306.366	0.367	0	40	DCAB	
CN1CCN(CCO)C(=O)C12CCN(Cc1ccccn1)CC2	96230094	YXNVHIHATLJWIO-UHFFFAOYSA-N	318.421	0.183	0	40	DCAB	
Cn1ccs/c1=N\C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	102842848	GXPZYJLLENAMCM-BGXLHFPZSA-N	319.386	0.855	0	40	DCAB	
Cc1n[nH]c([C@@H]2CN([C@H](C)C(=O)Nc3nccs3)CCO2)n1	107054906	HUNMWYSYMHERBG-SCZZXKLOSA-N	322.394	0.970	0	40	DCAB	
Cn1c(=O)n(CC(=O)N2CCc3[nH]ncc3C2)c2ccccc21	124399401	IVNDNJQGQBUUKN-UHFFFAOYSA-N	311.345	0.648	0	40	DCAB	
NC(=O)COc1ccc(S(=O)(=O)NCc2ccco2)cc1	223294978	YYSASQHPCXJOHI-UHFFFAOYSA-N	310.331	0.622	0	40	DCAB	
Cc1cn(C)c([C@@H]2CCCN(C(=O)c3ccc(=O)[nH]n3)C2)n1	257202949	ANZACVKCPBKKIM-LLVKDONJSA-N	301.350	0.832	0	40	DCAB	
Cc1c(C(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)nnn1-c1ccccc1	257215617	CQWYXXFDEJUQEM-UMVBOHGHSA-N	316.361	0.580	0	40	DCAB	
CN1CCN(Cc2ccc(C(=O)O)cc2)C[C@H](C(=O)N(C)C)C1	257273705	NHUVTMFFMWIHPV-OAHLLOKOSA-N	319.405	0.837	0	40	DCAB	
O=C(NC[C@]1(O)CCCN(c2ncccn2)C1)C1CCOCC1	257284014	PAXAYIAUBAYAQQ-MRXNPFEDSA-N	320.393	0.351	0	40	DCAB	
CN1CCN(C(=O)Cn2cccnc2=O)C[C@H]1c1ccccc1	257322274	WFHJDRYTKDQFPO-HNNXBMFYSA-N	312.373	0.759	0	40	DCAB	
COCCN1CCOC[C@@]2(CC[C@@H](Cn3ncccc3=O)O2)C1	306123780	AWOHEDNDROKMMM-GOEBONIOSA-N	323.393	0.140	0	40	DCAB	
COC[C@H](C)NC(=O)[C@H](C)N(c1ccccc1)S(C)(=O)=O	408628085	SWNOLEOHMPHWPW-RYUDHWBXSA-N	314.407	0.992	0	40	DCAB	
CNC(=O)CC[C@@]1(OC)CCCN(Cc2cnc(OC)nc2)C1	585277562	NCLIVYSFAGCJPW-INIZCTEOSA-N	322.409	0.992	0	40	DCAB	
CS(=O)(=O)N1C[C@@H]2CCN(C(=O)C3CC(F)(F)C3)[C@@H]2C1	1565553241	PVUGMDDSGZJEMN-WCBMZHEXSA-N	308.350	0.524	0	40	DCAB	
Cn1c(=O)n(C)c2c(N3CCN(c4ccccc4)CC3)ncnc21	2087026206	FSQBWHSPSNBTOD-UHFFFAOYSA-N	324.388	0.994	0	40	DCAB	
CNC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1	806906	NAHVCHWJGQJMDQ-UHFFFAOYSA-N	312.391	0.842	0	40	DCAB	
CCN(CC)CCNC(=O)c1cc(N2CCOCC2)ccn1	1703079	REICRRZZWJMNOV-UHFFFAOYSA-N	306.410	0.990	0	40	DCAB	
O=C(NCc1ccccn1)C(=O)NC[C@H]1COC2(CCCC2)O1	5352895	QBCNRZOHWHMRMV-ZDUSSCGKSA-N	319.361	0.500	0	40	DCAB	
COc1ccc2c(C)c(CC(=O)Nc3nnn[nH]3)c(=O)oc2c1	8991428	ITVBAPBQIAQJIO-UHFFFAOYSA-N	315.289	0.804	0	40	DCAB	
CCOC(=O)N1CCC(NC(=O)[C@@H](NC(C)=O)C(C)C)CC1	12942413	CFGWWQXWBNUBST-ZDUSSCGKSA-N	313.398	0.884	0	40	DCAB	
CC(=O)c1ccccc1NCC(=O)N[C@@]1(C)CCS(=O)(=O)C1	22894039	SBVGFTNOKOCOON-HNNXBMFYSA-N	324.402	0.995	0	40	DCAB	
CC[C@H]1CN(C(=O)c2cccc(S(=O)(=O)NC)c2)CCO1	30853324	LVNHRXQQOHMQMV-LBPRGKRZSA-N	312.391	0.846	0	40	DCAB	
CNC(=O)c1nc(COc2ccc3c(c2)NC(=O)CC3)no1	32103703	RCEXRYMUWTUNSK-UHFFFAOYSA-N	302.290	0.893	0	40	DCAB	
O=C(NCc1ccccn1)C1=NN(c2ccccc2)C(=O)CN1	32646643	OXPBXBCYRJGFCK-UHFFFAOYSA-N	309.329	0.648	0	40	DCAB	
CN(C)Cc1c(C(=O)c2ccccc2)c(=O)n(C)c(=O)n1C	36357862	VVUHHQNNRHFUCW-UHFFFAOYSA-N	301.346	0.377	0	40	DCAB	
NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc2c(c1)CCO2	40461029	NWIMPZFKMMCQBT-LBPRGKRZSA-N	310.375	0.650	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CCC[C@@H](c2nncn2C)C1	40527206	YFEKMGHIAJVCIJ-LLVKDONJSA-N	301.416	0.581	0	40	DCAB	
Cc1nn(C)c(C)c1CC(=O)NCCN1C[C@H](C)O[C@H](C)C1	42032485	ZGEXODRXBMNSMY-TXEJJXNPSA-N	308.426	0.805	0	40	DCAB	
O=C(NCCNc1ccccn1)NC[C@H]1CCS(=O)(=O)C1	43783396	TYKLJFQHTPTMLN-LLVKDONJSA-N	312.395	0.227	0	40	DCAB	
C[C@@H](CNC(=O)N[C@@H]1CCS(=O)(=O)C1)N1CCCC[C@H]1C	44945968	YGBVPAKDEUUOHY-FRRDWIJNSA-N	317.455	0.736	0	40	DCAB	
CN(Cc1ccco1)C(=O)CN1CCC(N2CCNC2=O)CC1	52215961	OBFFKLZOZATKKK-UHFFFAOYSA-N	320.393	0.728	0	40	DCAB	
O=C(C[C@H]1NC(=O)NC1=O)NCc1ccc(-n2cccn2)cc1	57368099	GPYXBVVLJMFBRD-GFCCVEGCSA-N	313.317	0.087	0	40	DCAB	
CCc1ccc(S(=O)(=O)N(CCOC)CC(N)=O)cc1	58191032	PWXIEOKDGFZZGK-UHFFFAOYSA-N	300.380	0.371	0	40	DCAB	
CC(=O)NCC(=O)NCC(=O)N[C@@H]1CCCC[C@H]1C(C)(C)C	58323143	CGDXUPDQMJSJJD-CHWSQXEVSA-N	311.426	0.960	0	40	DCAB	
C[C@H](NC(=O)COc1ccc(F)cc1)C(=O)N1CCOCC1	58401424	WQJIRQDKEXVGQO-NSHDSACASA-N	310.325	0.568	0	40	DCAB	
O=C(CN1CCCC1)N1CCN(C(=O)Nc2cccnc2)CC1	69738787	DIAFQYJEWUQBCK-UHFFFAOYSA-N	317.393	0.854	0	40	DCAB	
CCn1cc(CN2CCCN(C(=O)[C@@H]3CCN(C)C3)CC2)cn1	69740994	LFDZPQPJGIRPAH-MRXNPFEDSA-N	319.453	0.889	0	40	DCAB	
CN(Cc1ccccc1)C[C@H](O)CN1C(=O)NC(C)(C)C1=O	71279560	WZTAGKSUQVSEIW-ZDUSSCGKSA-N	305.378	0.810	0	40	DCAB	
Cc1csc([C@@H]2CCCN(C(=O)CN3CC(=O)NC3=O)C2)n1	72298627	JFHHKQJSDPHGEF-SNVBAGLBSA-N	322.390	0.709	0	40	DCAB	
C[C@@H](C(=O)NCCCC(=O)O)N1C(=O)c2ccccc2C1=O	75241255	IBCWPKVCQZJLDJ-VIFPVBQESA-N	304.302	0.652	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H](C(=O)OCCn2cccn2)C1	78442270	YRMDMGXZQFXCIQ-NSHDSACASA-N	301.368	0.098	0	40	DCAB	
C[C@@H]1CN(C(=O)c2ccc3nncn3c2)C[C@@H]1N1CCOCC1	78896747	XSEOCTJFYMTGHF-OCCSQVGLSA-N	315.377	0.522	0	40	DCAB	
COc1ccc(C(=O)N2CCN(C3CCOCC3)CC2)nn1	81038205	DIGQIKMSCXZFPQ-UHFFFAOYSA-N	306.366	0.422	0	40	DCAB	
Cc1cn(C[C@H](O)CN2CCOCC2)c(=O)n1-c1ccccc1	95430268	KOSWPQQYHIHKCE-MRXNPFEDSA-N	317.389	0.641	0	40	DCAB	
Cc1nn(C)c(C)c1C[C@H](C)NS(=O)(=O)c1cn(C)cn1	95961888	FSPRLAZCQQTYRJ-VIFPVBQESA-N	311.411	0.680	0	40	DCAB	
COCC(=O)NC[C@@H]1OCCc2cn(CC3CCOCC3)nc21	96044439	ARWXUEXBCRMWGS-AWEZNQCLSA-N	323.393	0.686	0	40	DCAB	
COCCNC(=O)[C@@H]1C[C@@H]2CCN(c3ccc(C)nn3)C[C@@H]2O1	96065469	HHYOOPXYISRRSW-IHRRRGAJSA-N	320.393	0.531	0	40	DCAB	
O=C1CCC(=O)N1CCN1CCN([C@@H]2C[C@H]3CC[C@@H]2C3)CC1	195534231	VFUIFMLWKCLJDR-RRFJBIMHSA-N	305.422	0.942	0	40	DCAB	
CN(C)c1nccnc1O[C@H]1CCCN(S(C)(=O)=O)C1	225507256	WKFRGROUPOKOGH-JTQLQIEISA-N	300.384	0.345	0	40	DCAB	
CCCNC(=O)c1nc(C(=O)NC)c(NC)nc1NCCC	255186977	AKJNBGSLLATLHD-UHFFFAOYSA-N	308.386	0.840	0	40	DCAB	
COc1c[nH]c(C(=O)NC[C@H]2COc3ccccc3O2)cc1=O	524733652	AEHLYUWXSZHTGY-JTQLQIEISA-N	316.313	0.953	0	40	DCAB	
COc1ccc(C2(C(=O)NC[C@@H]3COC[C@@H](O)[C@H]3O)CC2)cc1	585285318	NXSDWPZDEDYPAG-DFBGVHRSSA-N	321.373	0.211	0	40	DCAB	
CO[C@H]1CCCCN(CC(=O)Nc2cncnc2N(C)C)C1=O	1552117060	BAXOQUYREPSHTN-LBPRGKRZSA-N	321.381	0.509	0	40	DCAB	
COCCN1C[C@@H]2CN(C(=O)c3cc(C4CC4)on3)C[C@@H]2C1=O	1565554327	XPWGOBOZWKMMIE-NEPJUHHUSA-N	319.361	0.729	0	40	DCAB	
COCC(=O)N1C[C@@H](OCc2csc(C)n2)[C@H]2COC[C@H]21	2055719450	GLRKGHDFJSACHW-YNEHKIRRSA-N	312.391	0.840	0	40	DCAB	
COc1cnc(O[C@@H]2CCN(c3nccc(OC)n3)C2)nc1	2086968263	DTMMPXBKVFMWCT-SNVBAGLBSA-N	303.322	0.942	0	40	DCAB	
Cc1nc2ncnn2c(N2CC(C(=O)N3CCOCC3)C2)c1C	2298048291	KOLAGJISFAAIGN-UHFFFAOYSA-N	316.365	0.036	0	40	DCAB	
Cc1ccc(=O)n(CC(=O)N2CCC[C@H](n3cncn3)C2)n1	72235128	CRRIWUNUNYLZME-LBPRGKRZSA-N	302.338	0.007	0	40	DCAB	
COC(=O)C1=[N+]([O-])O[C@@H](C(=O)OC)[C@@H]1c1ccc(OC)cc1	1590412	MLHJRFGGXNOJGD-ZYHUDNBSSA-N	309.274	0.390	0	40	DCAB	
CC(C)NC(=O)NC(=O)CSc1nnnn1-c1ccccc1	3523447	IDZKALCNVIYTRO-UHFFFAOYSA-N	320.378	0.989	0	40	DCAB	
COC(=O)[C@@H]1CC(=O)NN(C(=O)CSc2ccccn2)C1	1393319	IOJRVHOPKFVGKM-SECBINFHSA-N	309.347	0.226	0	40	DCAB	
CC(=O)N1CCN(C(=O)NCCc2ccc3c(c2)OCO3)CC1	44966733	YNNVQSOHHUPUOY-UHFFFAOYSA-N	319.361	0.832	0	40	DCAB	
CNC(=O)c1ccc(N2CCN(C[C@@H]3CCCO3)CC2)nc1	44907894	ZFBHULSQNNDFRS-AWEZNQCLSA-N	304.394	0.742	0	40	DCAB	
C[C@@H](NC(=O)N(C)C[C@@H](O)CN1CCN(C)CC1)C(C)(C)C	95411299	GNSADXZPTLDPDQ-ZIAGYGMSSA-N	314.474	0.671	0	40	DCAB	
COc1ccc(CNC(=O)N2C[C@@H]3C[C@@H]2C(=O)O3)cc1OC	101453398	CYERBOKMLQVCGV-WDEREUQCSA-N	306.318	0.913	0	40	DCAB	
NC(=O)C1CCN(CC(=O)Nc2ccc3c(c2)OCO3)CC1	3491295	OLGOIWAFQYDUEG-UHFFFAOYSA-N	305.334	0.551	0	40	DCAB	
C[C@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)NC1CC1	13552467	PMDVWHBPVOHNTM-VIFPVBQESA-N	314.345	0.249	0	40	DCAB	
CCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCOCC2)c1	14139940	NXQISHRRQKPXTR-UHFFFAOYSA-N	312.391	0.766	0	40	DCAB	
O=S(=O)(Cc1cccc(Br)c1)C[C@@H](O)CO	97047656	XFNONRNJLOBVAE-JTQLQIEISA-N	309.181	0.717	0	40	DCAB	
Cc1nn(C(C)C)c(C)c1S(=O)(=O)N[C@@H](C)C(=O)N(C)C	70007828	CHVBMTCXRRJHQC-JTQLQIEISA-N	316.427	0.836	0	40	DCAB	
Cc1ccc(CC(=O)N2CCN(C(=O)c3cn[nH]n3)CC2)cc1	69374723	KVIDNSVJPQZIGB-UHFFFAOYSA-N	313.361	0.640	0	40	DCAB	
C[C@@H](NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)C(=O)O	8316062	VSEQOHQIPUQVGA-MRVPVSSYSA-N	300.336	0.140	0	40	DCAB	in-vitro
COC(=O)c1ccc(OC[C@@H](O)CN2CCN(C)CC2)cc1	22872440	PRPMDVNCCWZAEX-AWEZNQCLSA-N	308.378	0.460	0	40	DCAB	
Cc1ccnc(NC(=O)CN(C)C(=O)c2ccc(=O)[nH]c2)c1	69585004	DFCLECFRGKFGJD-UHFFFAOYSA-N	300.318	0.789	0	40	DCAB	
O=c1c2ccccc2nnn1CSc1nnnn1C1CC1	8545116	XNFFEEJLMNYDAF-UHFFFAOYSA-N	301.335	0.863	0	40	DCAB	
CN1CCC[C@@H]1C(=O)N1CCN(C[C@H](O)c2ccccc2)CC1	69701280	HEPOFEPIAWFAKW-SJORKVTESA-N	317.433	0.958	0	40	DCAB	
Cc1cnc(OC2CCN(C(=O)[C@@H]3CNCCN3C)CC2)nc1	1548567483	QGFZANHGXVRPLM-AWEZNQCLSA-N	319.409	0.058	0	40	DCAB	
CCc1nc(=NC2CCN([C@@H]3CCN(C)C3=O)CC2)s[nH]1	521398546	NCXIUUJBDGNSOE-LLVKDONJSA-N	309.439	0.629	0	40	DCAB	
Cc1cc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2C(=O)O)c(C)s1	37414629	UUEUMNKLXIWDFB-DTWKUNHWSA-N	305.377	0.573	0	40	DCAB	
Cn1ccc(C(=O)N2CCC[C@H](Cc3ccc(N)nn3)C2)n1	72387363	ISROLBKNJGZFCD-LLVKDONJSA-N	300.366	0.887	0	40	DCAB	
Cc1cc(NCCO)nc([C@@H]2CCCN2S(C)(=O)=O)n1	72386590	PJTCUWNAQOWTLZ-JTQLQIEISA-N	300.384	0.286	0	40	DCAB	
Cn1nccc1C(=O)N1C[C@H]2CN(c3cccnc3)C(=O)[C@H]2C1	96245172	ULPAFGLQJZINEQ-AAEUAGOBSA-N	311.345	0.550	0	40	DCAB	
Cn1cc(N2C(=O)C[C@@H]3[C@@H]2CCN3C(=O)c2ccncc2)cn1	96055748	SSQXGBHOAFKFIY-UONOGXRCSA-N	311.345	0.835	0	40	DCAB	
CN(C)C(=O)CO[C@H]1COC2(CCN(c3cnccn3)CC2)C1	96220509	STUBMHIZAZMQRY-CYBMUJFWSA-N	320.393	0.709	0	40	DCAB	
CN1C[C@H](NC(=O)Nc2ccn(CC(F)F)n2)CCC1=O	96452286	BPNQZHWJUDTNFJ-MRVPVSSYSA-N	301.297	0.891	0	40	DCAB	
CN1C[C@@H](NC(=O)Nc2ccn(CC(F)F)n2)CCC1=O	96452287	BPNQZHWJUDTNFJ-QMMMGPOBSA-N	301.297	0.891	0	40	DCAB	
CN(C)C(=O)N1CCO[C@]2(CCCN(c3cnccn3)C2)C1	96049179	NLANXXZXOPDUTI-HNNXBMFYSA-N	305.382	0.829	0	40	DCAB	
COC[C@@H]1CCS(=O)(=O)C12CN(C(=O)c1cscn1)C2	247890075	SZLLGDIIYFXWPS-VIFPVBQESA-N	316.404	0.419	0	40	DCAB	
COc1ccccc1CNC(=O)[C@]1(C)CN(C(C)=O)CCO1	257309237	UADZRMFINRRDAT-INIZCTEOSA-N	306.362	0.949	0	40	DCAB	
CC(C)c1ncc(C(=O)N2C[C@@H](O)[C@H](N3CCOCC3)C2)cn1	257255272	KGVWKCKYAHJHOU-ZIAGYGMSSA-N	320.393	0.118	0	40	DCAB	
CNC(=O)[C@@]1(C)CN(C(=O)c2n[nH]c3ccccc23)CCO1	257325629	WTTHEOXCDMGNKA-OAHLLOKOSA-N	302.334	0.540	0	40	DCAB	
Cc1cn([C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2O)c(O)nc1=O	257223870	DZHJDSDOVUNONO-UWVGGRQHSA-N	311.338	0.410	0	40	DCAB	
O=C(c1ccc(F)cc1)N1CC[C@@](O)(CN2CCOCC2)C1	257201136	AGLOOAGYRMRBPU-MRXNPFEDSA-N	308.353	0.735	0	40	DCAB	
CCc1nc2ccccc2n1CC(=O)NC[C@@H]1CNC[C@@H]1O	262327692	RXUQMAOERINTAX-FZMZJTMJSA-N	302.378	0.295	0	40	DCAB	
O=C(O)C[C@@H]1CCCN1C(=O)CS(=O)(=O)C1CCCC1	262885796	HKYDLLGFDCOFRY-JTQLQIEISA-N	303.380	0.810	0	40	DCAB	
CN(C(=O)CCCc1ccncc1)[C@@H]1CC[C@@H](C(N)=O)[C@@H]1O	585280775	OQVXOTFJTZZXHE-NFAWXSAZSA-N	305.378	0.488	0	40	DCAB	
CC(=O)N(CC(=O)O)C[C@@H]1CN(C(=O)CC(C)C)CCO1	681942426	AHDGSXOTHHKJJI-LBPRGKRZSA-N	300.355	0.193	0	40	DCAB	
CNC(=O)NC(=O)CSc1nc(C)c(C)n1CCOC	48411576	ZGGIWNAYVYPUAL-UHFFFAOYSA-N	300.384	0.694	0	40	DCAB	
Cc1cc(N2C[C@H]3CN(c4ccc5nncn5n4)C[C@H]3C2)ncn1	585415523	NXXKHAPYLLRPKJ-BETUJISGSA-N	322.376	0.795	0	40	DCAB	
C[C@H](CNC(=O)N1CCC2(CC1)CNC(=O)C2)Cn1cccn1	531205380	LWGNFQDIGHPGSQ-CYBMUJFWSA-N	319.409	0.831	0	40	DCAB	
CCOC(=O)[C@@H]1CCCN(C(=O)CSc2nncn2C)C1	3237159	OPLCZAUPJQEMNO-SNVBAGLBSA-N	312.395	0.709	0	40	DCAB	
Cn1ccc2c(N3CCO[C@H](C(=O)NC4CC4)C3)ncnc21	1889085272	XMGSLDHOFPJBRP-LBPRGKRZSA-N	301.350	0.452	0	40	DCAB	
O=C(O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	8699058	PCBPNECGZXIBEY-UHFFFAOYSA-N	318.782	0.731	0	40	DCAB	
O=C(c1cc[nH]n1)N1CC[C@@H]2CN(CC3CC3)CCO[C@@H]2C1	1565543006	XNOQHJZLBBQBTE-UKRRQHHQSA-N	304.394	0.983	0	40	DCAB	
COc1cccc(-n2nnc3c(N4CCNCC4)ncnc32)c1	11920063	UXMCCJCSMBJOFK-UHFFFAOYSA-N	311.349	0.629	0	40	DCAB	
CCOc1ccccc1/C=c1\sc2nc(=O)c(C)nn2c1=O	20035404	OLNFKQMJBJKRFN-WQLSENKSSA-N	315.354	0.766	0	40	DCAB	
O=C(NCCO)c1nc(COc2ccc3c(c2)OCO3)no1	20744735	CSOKIXXCPAQETP-UHFFFAOYSA-N	307.262	0.099	0	40	DCAB	
Cn1ncc2c(N3CCN(C(=O)[C@H]4CCCO4)CC3)ncnc21	21132579	YPZQMDULMRAUCV-GFCCVEGCSA-N	316.365	0.191	0	40	DCAB	
COC(=O)[C@H]1C=NN=C1S(=O)(=O)N(C)c1ccc(C)cc1	102921948	CLCRSEAEATYPCU-NSHDSACASA-N	309.347	0.948	0	40	DCAB	
O=C(CN1CCN(Cc2ccco2)CC1)NC[C@@H]1CCCO1	23467620	XOTFZYZNTMAONG-AWEZNQCLSA-N	307.394	0.692	0	40	DCAB	
COc1cc(C(C)=O)ccc1OCC(=O)N1CCNC(=O)C1	23418807	XYYXIBQFLQTGAX-UHFFFAOYSA-N	306.318	0.235	0	40	DCAB	
O=C(COc1cccc(CNc2nn[nH]n2)c1)N1CCOCC1	6863089	ZOPRHXMOCJJKDF-UHFFFAOYSA-N	318.337	0.049	0	40	DCAB	
NC(=O)[C@@H]1CN(C(=O)[C@H]2C[C@@]23CCc2ccccc23)CCO1	95404176	JKZUILKYAJJVTR-JKIFEVAISA-N	300.358	0.603	0	40	DCAB	
COc1ccc(CNc2c(NCCN(C)C)c(=O)c2=O)cc1	101691023	FVVYMRISRURZTP-UHFFFAOYSA-N	303.362	0.877	0	40	DCAB	
COc1ccc(CNC(=O)CN(C)S(C)(=O)=O)cc1OC	22606740	VIZTVMDFDAIGPJ-UHFFFAOYSA-N	316.379	0.211	0	40	DCAB	
C[C@H]1CO[C@H](C)CN1C(=O)Cc1ccc(-n2cnnn2)cc1	47447348	CIGCNGKSPUBYSA-NWDGAFQWSA-N	301.350	0.841	0	40	DCAB	
Cc1noc(C)c1C(=O)N[C@H]1CCCN(S(C)(=O)=O)C1	49035611	DADQQWUJFNMYRF-JTQLQIEISA-N	301.368	0.445	0	40	DCAB	
C[C@H]1Nc2nc(N)[nH]c(=O)c2N(C(=O)c2cccnc2)[C@@H]1C	5130904	BTWHZQREJHEVAN-HTQZYQBOSA-N	300.322	0.596	0	40	DCAB	
CNS(=O)(=O)c1ccc(NC(=O)c2cnc(C)cn2)cc1	6626513	DBQOVWRBLKKEIF-UHFFFAOYSA-N	306.347	0.945	0	40	DCAB	
NC(=O)CCS(=O)(=O)CCSC(=S)N1CCCC1	7669331	PCEICXITPZQUGE-UHFFFAOYSA-N	310.466	0.391	0	40	DCAB	
COC(=O)c1cc(CNC(=O)C2=COCCO2)ccc1OC	9836407	PFLFEJHOMWWDBY-UHFFFAOYSA-N	307.302	0.986	0	40	DCAB	
Cc1cc([C@@H]2CCCN(C(=O)CN(C)S(C)(=O)=O)C2)n[nH]1	84110505	OLITVUIDZFWDHN-LLVKDONJSA-N	314.411	0.316	0	40	DCAB	
Cc1nnnn1[C@@H](Cc1cccc(F)c1)C(=O)NCCCO	97367486	QQVFYDWZRYCWFZ-ZDUSSCGKSA-N	307.329	0.403	0	40	DCAB	
CCN1CCN(C[C@@H](C)CNC(=O)N2CCC[C@@H](O)C2)CC1	74657417	PWHZDHRGZJIKPQ-LSDHHAIUSA-N	312.458	0.426	0	40	DCAB	
CCOC(=O)N1CCN(C2=NS(=O)(=O)c3ccccc32)CC1	9960755	DOTRBEARRZVYEX-UHFFFAOYSA-N	323.374	0.910	0	40	DCAB	
Cc1ccc(CNC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)o1	28223439	GFJJZHASINIWLY-NSHDSACASA-N	300.380	0.876	0	40	DCAB	
C[C@H]1CN(C(=O)COc2ccc(-n3cnnn3)cc2)C[C@H](C)O1	22740489	JQSVBIYZXYVCPH-RYUDHWBXSA-N	317.349	0.677	0	40	DCAB	
O=S(=O)(NC[C@H]1CO[C@@H]2CN(c3ncccn3)C[C@H]12)C1CC1	306142634	XFARMLQZERLSGG-CYZMBNFOSA-N	324.406	0.010	0	40	DCAB	
CCn1ncc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c1C(N)=O	36611024	VMTXQRYHOLQDEX-IUCAKERBSA-N	308.338	0.831	0	40	DCAB	
CCN(C(=O)c1ccc(Cl)cc1)[C@@H]1CS(=O)(=O)C[C@H]1O	217375371	YXPAKVOLBXFNTI-VXGBXAGGSA-N	317.794	0.960	0	40	DCAB	
Cc1nnsc1C(=O)Nc1nn(C)c2c1C[C@H](C)C(=O)N2	35597790	KBEXKSZYPXXHBA-YFKPBYRVSA-N	306.351	0.963	0	40	DCAB	
Cc1cccc(-n2c(=O)[nH]c(C(=O)O)c(CN(C)C)c2=O)c1C	222659421	HLEHOLACIVYXDT-UHFFFAOYSA-N	317.345	0.902	0	40	DCAB	
CC(=O)Nc1nnc(S(=O)(=O)N[C@@H]2C[C@H]3CC[C@@H]2C3)s1	223239420	PTLFUSCQMKDKAV-DJLDLDEBSA-N	316.408	0.963	0	40	DCAB	
CN(c1cnccn1)S(=O)(=O)c1ccc2nc(O)[nH]c2c1	330032238	JVCQESGRBGJZLR-UHFFFAOYSA-N	305.319	0.884	0	40	DCAB	
O=C(c1cnccn1)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1	96246224	FKGTUFSHQHZFHW-QWHCGFSZSA-N	310.361	0.865	0	40	DCAB	
CCN1C[C@H]2CCN(C(=O)c3cccnc3)CC[C@H]2S1(=O)=O	96145524	SCZUUQCOOSOLSQ-ZIAGYGMSSA-N	323.418	0.968	0	40	DCAB	
CNC(=O)[C@@H]1CN(c2ncccn2)CCN(C2CCOCC2)C1	257271388	MYBLYBZDJNVION-ZDUSSCGKSA-N	319.409	0.140	0	40	DCAB	
CC(C)[C@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)N(C)C)C1	260901761	NRUIFQKIRJKDDT-RYUDHWBXSA-N	305.444	0.666	0	40	DCAB	
COCC(=O)NC[C@@H]1CN(C(=O)[C@@H]2C[C@@H]2C)Cc2ccnn21	575406510	YDMNNLZMSAJIGX-CYZMBNFOSA-N	306.366	0.185	0	40	DCAB	
CNC(=O)C[C@@]1(COC)CCCN1C(=O)c1n[nH]cc1Cl	585277267	LQTVPTBTGMVENQ-CYBMUJFWSA-N	314.773	0.820	0	40	DCAB	
C[C@@H](O)CN1CCN(Cc2nc(-c3cccnc3)no2)CC1	69629954	YIGZQGAYXMXAHD-GFCCVEGCSA-N	303.366	0.630	0	40	DCAB	
Cc1cc(CN2CCN(C(=O)c3nccnc3N)CC2)no1	48247024	IZYAAISUULVHNO-UHFFFAOYSA-N	302.338	0.313	0	40	DCAB	
Cc1cc(NC(=O)CCc2ccc(S(N)(=O)=O)cc2)n(C)n1	40512247	MNIUHCDQYYQQID-UHFFFAOYSA-N	322.390	0.947	0	40	DCAB	
C[C@@H](CC(=O)Nc1ccn([C@H]2CCNC2)n1)C1CCNCC1	548345529	ZTFOYZZWQFVXOI-JSGCOSHPSA-N	305.426	1.382	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)N(C)Cc2cnn(C)c2)cc1	25049234	DTDVSHBWJNAQCC-UHFFFAOYSA-N	322.390	0.600	0	40	DCAB	
COCc1cnc2n1CCN(C(=O)Cn1ccccc1=O)[C@H]2C	1565554178	LKMUPHIQCKAJPC-LBPRGKRZSA-N	316.361	0.795	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=O)c2cc(Cl)ccn2)CC1	37979667	RZXQLESHSKOEGR-UHFFFAOYSA-N	303.771	0.452	0	40	DCAB	
NC(=O)NC(=O)CCN1C(=O)C[C@H](Cc2ccc(F)cc2)C1=O	101189643	JGHOSKYUCXKLMT-JTQLQIEISA-N	321.308	0.328	0	40	DCAB	
Cc1cc(C(=O)N2CCO[C@H](C)C2)cc(S(N)(=O)=O)c1C	54133588	OTBBLCVMDXYGLE-SNVBAGLBSA-N	312.391	0.812	0	40	DCAB	
CC(C)CCn1c(NCCN(C)C)nc2c1c(=O)[nH]c(=O)n2C	250809	AQIAIEXIBRNTJJ-UHFFFAOYSA-N	322.413	0.443	0	40	DCAB	
COC(=O)[C@H](C)N1CCN(Cc2nccn2C(F)F)CC1	78970577	VKRKFZXFZMVPBP-JTQLQIEISA-N	302.325	0.957	0	40	DCAB	
NC(=O)[C@H]1CCCCN1CN1C(=O)NC2(CCCCCC2)C1=O	35362385	AHJSCISGOYEDTH-GFCCVEGCSA-N	322.409	0.929	0	40	DCAB	
COc1ccccc1N(C)CC(=O)N[C@H]1CCS(=O)(=O)C1	59390137	CLTAQOQILKYAQF-NSHDSACASA-N	312.391	0.435	0	40	DCAB	
CCOC(=O)CCNC(=O)[C@@H](CCSC)NC(=O)CC	58324651	GMIKACGYKOHXNX-SNVBAGLBSA-N	304.412	0.704	0	40	DCAB	
COCCN1C[C@H](C(=O)NCc2cccnc2OC)CC1=O	45348234	JIPOUQKQAMVTSJ-GFCCVEGCSA-N	307.350	0.201	0	40	DCAB	
O=C(CCn1ccc(=O)[nH]c1=O)Nc1nc2c(s1)CCCC2	11905146	MTGYXFJFJGBLJF-UHFFFAOYSA-N	320.374	0.901	0	40	DCAB	
CN(C)[C@@H](CNC(=O)Cn1ccc(=O)[nH]c1=O)C1CCCCC1	46949116	RPGCXUQNZFCEKJ-ZDUSSCGKSA-N	322.409	0.163	0	40	DCAB	
C[C@H](NC(=O)N1CCN(c2ncccn2)CC1)c1nncn1C	46964091	MXMUTNMDBQRNOK-NSHDSACASA-N	316.369	0.198	0	40	DCAB	
O=C(NCCN1CCCCCC1=O)NCc1nnc2n1CCC2	65415738	OFTRYCZZTFVOPG-UHFFFAOYSA-N	320.397	0.426	0	40	DCAB	
O=C(NCCNc1ncccn1)N[C@@H]1c2ccccc2C[C@H]1O	84579412	GICJFOVGVPMUKG-ZIAGYGMSSA-N	313.361	0.846	0	40	DCAB	
CC(C)c1nc2n(n1)C[C@H](NC[C@H](O)Cn1cccn1)CC2	71877602	HAZHRLVMZBKMDT-OLZOCXBDSA-N	304.398	0.564	0	40	DCAB	
COCCC1(CNC(=O)NC[C@@H]2CN(C)CCN2C)CCC1	83881667	PONKMZMAPMYMKW-CQSZACIVSA-N	312.458	0.738	0	40	DCAB	
Cc1cccc(NC(=O)CN(C)CC(=O)N2CCOCC2)n1	69385974	RNTQSRKLSJXCJJ-UHFFFAOYSA-N	306.366	0.119	0	40	DCAB	
O=C(NC1CC1)C(=O)N1CCN(CCc2cccs2)CC1	69654311	USMOIQGTESTVDH-UHFFFAOYSA-N	307.419	0.713	0	40	DCAB	
O=C(CN1CCC[C@@H](Cn2cncn2)C1)Nc1nncs1	69657834	PATIJWRZRVOOBT-SNVBAGLBSA-N	307.383	0.480	0	40	DCAB	
COC(=O)c1ccc(CN2CCN(c3ccc(O)nn3)CC2)o1	95395095	JNVXBEZINKDAIX-UHFFFAOYSA-N	318.333	0.884	0	40	DCAB	
C[C@H](Sc1ccccn1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O	18241214	SKDPCIBYDOHSNC-QMMMGPOBSA-N	320.374	0.425	0	40	DCAB	
CN(C)c1ncccc1C(=O)N1CCN([C@H]2CCC[C@@H]2O)CC1	72269157	WLWSVVMSARVGGI-GJZGRUSLSA-N	318.421	0.819	0	40	DCAB	
Nc1nccnc1C(=O)Nc1cnn(CCN2CCCCC2)c1	89433061	WNMISUYCYZQXNG-UHFFFAOYSA-N	315.381	0.994	0	40	DCAB	
Cc1ccc(C(=O)NCCS(=O)(=O)c2ccccc2)c(=O)[nH]1	75120136	MSXIXUNYUIHWMR-UHFFFAOYSA-N	320.370	0.887	0	40	DCAB	
C[C@H](CNC(=O)NCc1ccnc(N(C)C)c1)N1CCOCC1	89901126	RKTZODDDYIOCOU-CYBMUJFWSA-N	321.425	0.668	0	40	DCAB	
Cc1cnc(C[C@H]2COCCN(C(=O)Cn3cccn3)C2)cn1	72388251	DQZMIXYLMNFIIC-CQSZACIVSA-N	315.377	0.699	0	40	DCAB	
COCCCNC(=O)[C@H]1OCC(=O)N(C)[C@H]1c1cccc(F)c1	72241755	PBFZHCPCSPGFSA-GJZGRUSLSA-N	324.352	0.877	0	40	DCAB	
COC(=O)c1ncn(CC(=O)N(C)Cc2ccccc2F)n1	78995582	YVEQDZMZXJVBFQ-UHFFFAOYSA-N	306.297	0.862	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CC(c3n[nH]c4ncccc34)C2)c1	72364538	PCGXKCXHBCTPNK-UHFFFAOYSA-N	318.362	0.480	0	40	DCAB	
COCCNC(=O)Cn1cc(COc2ccc(OC)cc2)nn1	227162910	WAXKWNOZWSZKDI-UHFFFAOYSA-N	320.349	0.628	0	40	DCAB	
CN(C(=O)CN1CCC[C@@H](C(=O)NCC(F)(F)F)C1)C1CC1	96441636	IKMPWSWMQRTHLM-SNVBAGLBSA-N	321.343	0.998	0	40	DCAB	
N[C@@H](Cc1ccccc1)c1n[nH]c(CCN2CCOCC2)n1	95534874	FVCUBPHMKFMURA-AWEZNQCLSA-N	301.394	0.922	0	40	DCAB	
O=C(CN1CCC[C@@H]1CO)N[C@@H]1CCN(c2ccccn2)C1	96494432	CHBMRFXNZJXXBH-ZIAGYGMSSA-N	304.394	0.233	0	40	DCAB	
CN1CCC[C@@H](NC(=O)N2CCC([C@@H]3OCC[C@H]3N)CC2)C1=O	529356783	BNGBGEBIACDXNG-MCIONIFRSA-N	324.425	0.145	0	40	DCAB	
Cc1cn(C)c([C@@H]2CN(S(=O)(=O)N3CCCC3)CCO2)n1	257235946	HAELFVCFJAXQIH-LBPRGKRZSA-N	314.411	0.442	0	40	DCAB	
CN1CCCN([C@H]2CCN(C(=O)CC3CC3)CC[C@@H]2O)CC1	257301481	RYOZAIGTAKDJFV-HOTGVXAUSA-N	309.454	0.776	0	40	DCAB	
CN(CC(=O)N1CCC(C(=O)O)CC1)C(=O)c1cccn1C	262554959	WCRPNCSXIQGUNF-UHFFFAOYSA-N	307.350	0.420	0	40	DCAB	
COCC(=O)NC[C@H]1CN(C(=O)CCC(C)C)Cc2ccnn21	575404276	ATMLZPGVOLQFTI-AWEZNQCLSA-N	322.409	0.965	0	40	DCAB	
O=C(NC[C@@H]1COC[C@@H](O)[C@H]1O)c1ccc2c(c1)CCCC2	585283772	DPDJNTQJJWVRQO-OAGGEKHMSA-N	305.374	0.663	0	40	DCAB	
CCCn1nnnc1COC(=O)c1ccc2c(c1)OCC(=O)N2	27951256	FZFRGAZHBXDQHO-UHFFFAOYSA-N	317.305	0.771	0	40	DCAB	
CCN1CCO[C@H](CNCc2ccccc2OCC(=O)NC)C1	75133669	JXMFDZSCWKJHAP-OAHLLOKOSA-N	321.421	0.622	0	40	DCAB	
C[C@H](CO)NS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)(C)O2	12187661	CSACJBQYSKQOGU-MRVPVSSYSA-N	314.363	0.455	0	40	DCAB	
O=C1CC[C@@H](N2C(=O)c3cccc4cc(O)cc(c34)C2=O)C(=O)N1	1857792619	WGTKYDFLBDSIPX-GFCCVEGCSA-N	324.292	0.947	0	40	DCAB	
CN1CCN([C@@H]2CCN(C(=O)C3C(C)(C)C3(C)C)C[C@H]2O)CC1	23360142	SGQARGNRIBRKSC-ZIAGYGMSSA-N	323.481	0.878	0	40	DCAB	
CC(C)N1CCO[C@@H]2CN(C(=O)c3cccc(=O)n3C)C[C@@H]21	1565550850	GUTOWIZGBFGSQG-UONOGXRCSA-N	305.378	0.319	0	40	DCAB	
CN(Cc1cnn(-c2ccccc2)n1)[C@H]1CCS(=O)(=O)C1	40540093	ZPELCLIOHQANHI-AWEZNQCLSA-N	306.391	0.886	0	40	DCAB	
O[C@H]1CN(Cc2ccc3nonc3c2)C[C@@H]1N1CCOCC1	20538206	CMEIJCZOAXPDKB-GJZGRUSLSA-N	304.350	0.100	0	40	DCAB	
COC(=O)Cn1c(=O)nc2n1C(=O)N(c1cccc(C)c1)C2	32092270	PLMQDDHMXQQACT-UHFFFAOYSA-N	302.290	0.515	0	40	DCAB	
COC(=O)Cn1cc(C(=O)OC)cc(Br)c1=O	2292879	GLRARKMEUKIFLD-UHFFFAOYSA-N	304.096	0.570	0	40	DCAB	
CCN(CC)CCCNC(=O)C1CCN(S(C)(=O)=O)CC1	2499808	NGQGIUBWDUBAIY-UHFFFAOYSA-N	319.471	0.506	0	40	DCAB	
O=C(O)[C@H]1[C@H]2C=C[C@]3(CN(c4ccc5c(c4)OCO5)C(=O)[C@H]13)O2	3882724	SLPZEBLBIJOIBQ-QOFRNUMZSA-N	315.281	0.786	0	40	DCAB	
CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2COCC(=O)O	4028586	OFECXDXQSFHKBA-NBIDRCSRSA-N	318.322	0.484	0	40	DCAB	biogenic
NC(=O)CSc1nc(=O)n(Cc2ccco2)c2c1CCC2	4940108	QHPDRNYBQZZPKH-UHFFFAOYSA-N	305.359	0.951	0	40	DCAB	
COc1ccc2[nH]cc(CCn3c(N)cc(=O)[nH]c3=O)c2c1	5267387	ZXMAHGZEAHKOMM-UHFFFAOYSA-N	300.318	0.851	0	40	DCAB	
CCNC(=O)COC(=O)CCS(=O)(=O)c1ccc(C)cc1	8626182	HBPUBGSMGJIRLJ-UHFFFAOYSA-N	313.375	0.838	0	40	DCAB	
CCc1cc2c(=O)n(CC(=O)N3CCNC3=O)cnc2s1	9752003	IZYGAYRTUGNFQJ-UHFFFAOYSA-N	306.347	0.572	0	40	DCAB	
COc1cc([C@H]2ON=C(C(N)=O)[C@H]2C)c(OC)c2c1OCO2	15081606	GQCSZFIIOQVORT-LDWIPMOCSA-N	308.290	0.981	0	40	DCAB	
CN(C)C(=O)CNC(=O)[C@H]1CCCN(C(=O)c2cccs2)C1	23019406	GOSWDHBQCHFRPQ-NSHDSACASA-N	323.418	0.805	0	40	DCAB	
CN(Cc1cnn(C)c1)C(=O)Cn1c(=O)n(C)c2ccccc21	24479788	TXEDENTUYGHHLH-UHFFFAOYSA-N	313.361	0.732	0	40	DCAB	
O=c1cccnn1CCNS(=O)(=O)c1c(F)cccc1F	38510304	WCSJRBRLGRIIFU-UHFFFAOYSA-N	315.301	0.500	0	40	DCAB	
O=C(CN1CCC[C@H](O)C1)Nc1cccc(C(=O)NC2CC2)c1	40477522	BQNKPWHMHHWOFG-HNNXBMFYSA-N	317.389	0.974	0	40	DCAB	
O=C1CN(C(=O)c2cn(-c3ccc(Cl)cc3)nn2)CCN1	40510379	VJGQZRPWGRRRIC-UHFFFAOYSA-N	305.725	0.493	0	40	DCAB	
O=C(Cn1nnc2ccccc2c1=O)NCCc1ccncc1	44451398	WCDMPMDXTZSZMP-UHFFFAOYSA-N	309.329	0.545	0	40	DCAB	
C[C@@H](CNC(=O)c1cc2ccccc2c(=O)[nH]1)N1CCOCC1	47639064	DSGCGIHPILYXHT-LBPRGKRZSA-N	315.373	0.979	0	40	DCAB	
O=C1CC[C@H](C(=O)NCc2ccc(Cn3cncn3)cc2)CN1	47798881	XJEAPEOMSVHYML-AWEZNQCLSA-N	313.361	0.469	0	40	DCAB	
CNC(=O)CN(C)CC(=O)NCCCSc1ccccc1	53148861	MEDOELOPVZUHFM-UHFFFAOYSA-N	309.435	0.963	0	40	DCAB	
O=C1CC[C@H](C(=O)NCc2ccc(N3CCCC3=O)cc2)N1	68530896	ROZYUPRNKDTRJA-CYBMUJFWSA-N	301.346	0.708	0	40	DCAB	
CC1(C)[C@H](C(=O)O)[C@H]1C(=O)Nc1cccc(-n2cnnn2)c1	71280288	BWONXPRRGAISFT-QWRGUYRKSA-N	301.306	0.958	0	40	DCAB	
Cc1nn(C)c(C)c1NC(=O)CN1C[C@H](C(N)=O)CC[C@@H]1C	71799523	YCPSZTPTZZTJAU-JOYOIKCWSA-N	307.398	0.561	0	40	DCAB	
CC(C)c1noc(CN2CCN(C(=O)c3cnn(C)c3)CC2)n1	71839653	JAOLQOFRRVHCHX-UHFFFAOYSA-N	318.381	0.885	0	40	DCAB	
Cc1nnc2ccc(N3CCN([C@H]4C[C@H](C)OC4=O)CC3)nn12	71863790	OLEQIGRMHQVMRX-JQWIXIFHSA-N	316.365	0.259	0	40	DCAB	
CCCCNC(=O)c1nc2n(n1)-c1ccccc1S(=O)(=O)N2	71890329	SBKPZYBMKPQVME-UHFFFAOYSA-N	321.362	0.911	0	40	DCAB	
CC(C)NC(=O)[C@H]1C[C@@H](c2cccs2)NS(=O)(=O)N1C	72335005	YJYSKNJDMSAHOJ-VHSXEESVSA-N	317.436	0.852	0	40	DCAB	
O=C(NCC1CCOCC1)[C@@H]1CN(c2ncccn2)CCO1	72352810	ZPUONXCPFFRICI-ZDUSSCGKSA-N	306.366	0.225	0	40	DCAB	
NCC(=O)N1CCC(c2ccnc(Nc3cncnc3)n2)CC1	72360876	DXGMAQGADFKXKG-UHFFFAOYSA-N	313.365	0.675	0	40	DCAB	
Cc1nn(C)c(C)c1C[C@@H](C)NC(=O)N[C@H]1CCCCNC1=O	80578209	HOSWTXKUFXMCTP-YGRLFVJLSA-N	321.425	0.936	0	40	DCAB	
CCc1cccc2c(CC(=O)N[C@H](COC)C(N)=O)c[nH]c12	89377573	IGTSPGFGVZYJJK-CYBMUJFWSA-N	303.362	0.889	0	40	DCAB	
O=C1NC[C@H](C(=O)Nc2cccnc2N2CCSCC2)N1	89773300	DOVUXAPUTPAZDQ-SNVBAGLBSA-N	307.379	0.255	0	40	DCAB	
O=C(CCc1nc2ccccc2c(=O)n1C1CC1)N1CC(O)C1	95422175	RXZPEEDFZHDEKH-UHFFFAOYSA-N	313.357	0.867	0	40	DCAB	
C[C@@H](O)CNC(=O)C1CCN(Cc2ccn(C)c(=O)c2)CC1	95951767	JSNPXXHIQGFPMP-GFCCVEGCSA-N	307.394	0.094	0	40	DCAB	
COCCNC(=O)[C@@]12CCO[C@@H]1CCN(Cc1ccncc1)C2	96038701	SDYQTTVDKUGQNL-NVXWUHKLSA-N	319.405	0.825	0	40	DCAB	
O=C(c1ccco1)N1CCc2ncc(Cn3cncn3)n2CC1	96196993	DRABKHURURKNMF-UHFFFAOYSA-N	312.333	0.814	0	40	DCAB	
Cn1nnc(-c2ccc(OCC(=O)N3CCSCC3)cc2)n1	96231320	WERRIKGGDFODFL-UHFFFAOYSA-N	319.390	0.831	0	40	DCAB	
CNC(=O)CN1CCc2c(CNc3nccs3)n[nH]c2C1	96255866	UYOLBVOAYJKQME-UHFFFAOYSA-N	306.395	0.582	0	40	DCAB	
O=C(c1cc[nH]n1)N1CCn2c(COCC3CC3)nnc2C1	96259032	GVSRQAOPFSSMFM-UHFFFAOYSA-N	302.338	0.584	0	40	DCAB	
CS(=O)(=O)N1CCC(Nc2nc3ccccc3c(=O)[nH]2)CC1	97994976	UWAAJCIJPWGQDE-UHFFFAOYSA-N	322.390	0.759	0	40	DCAB	
C[C@H](C(=O)N1CCCC1)N1CCC[C@@H]([C@]2(C)NC(=O)NC2=O)C1	107059356	MYCIDNYXIIZUGM-HSMVNMDESA-N	322.409	0.307	0	40	DCAB	
COc1nn(C)cc1C(=O)N1CC[C@@H](Oc2ccc(C)nn2)C1	225424786	CVUMTLOZEBCUNP-LLVKDONJSA-N	317.349	0.821	0	40	DCAB	
CCOc1cc(N2CCN(c3c(N)c(C)nn3C)CC2)ncn1	225515784	JIWKYFOTNBSYQT-UHFFFAOYSA-N	317.397	0.826	0	40	DCAB	
CS(=O)(=O)N1CCC(CNC(=O)NC[C@@H]2CCCO2)CC1	225554068	WGXYEMZXUBAZOO-LBPRGKRZSA-N	319.427	0.136	0	40	DCAB	
Cc1noc(C)c1CNC(=O)[C@H]1CCc2nn(C)c(=O)cc2C1	238860571	KOLVPGYVBPMRDA-NSHDSACASA-N	316.361	0.806	0	40	DCAB	
CC(=O)N1CCCN(S(=O)(=O)c2cc(C(=O)O)co2)CC1	521621323	ZVBGXGXDOPBISG-UHFFFAOYSA-N	316.335	0.221	0	40	DCAB	
CN(C)N(Cc1cccc(Cl)c1)[C@H]1CS(=O)(=O)C[C@H]1O	575421236	NUOPCFDGZFUCKL-QWHCGFSZSA-N	318.826	0.777	0	40	DCAB	
Cc1nc(N2C(=S)N[C@H]3CS(=O)(=O)C[C@H]32)sc1C	575422086	MAKCRIAHBTYZKF-JGVFFNPUSA-N	303.434	0.620	0	40	DCAB	
CN(C)C[C@H]1CCn2nccc2CN1C(=O)c1ccn(C)n1	585097398	KYUVSQLSEXSTAI-GFCCVEGCSA-N	302.382	0.593	0	40	DCAB	
O=C(Cn1ncccc1=O)N1CCC(Oc2nncs2)CC1	827913551	ZTFAEKQTTSIIEB-UHFFFAOYSA-N	321.362	0.165	0	40	DCAB	
CN1CCCC[C@]2(CN(C(=O)c3ccn(C)n3)CCO2)C1=O	2037985172	ZUBQFXFMGQGRGN-HNNXBMFYSA-N	306.366	0.274	0	40	DCAB	
O=C(Oc1nsnc1N1CCOCC1)N1CCOCC1	37002	LLDQLRHLAFGGIZ-UHFFFAOYSA-N	300.340	0.206	0	40	DCAB	
O=C(NC1CCCC1)C1CCN(c2ccc3nnnn3n2)CC1	23882982	AJZHHSGLIBOAGU-UHFFFAOYSA-N	315.381	0.795	0	40	DCAB	
O=C(NS(=O)(=O)c1cnn(-c2ccccc2)c1)c1cocn1	105764949	XXOLZHORFBRCFI-UHFFFAOYSA-N	318.314	0.979	0	40	DCAB	
Cc1cc(COC(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)on1	105872061	VZWXEPAPHBGNJX-DUBDDPSESA-N	316.313	0.833	0	40	DCAB	
CCCNC(=O)CN(C)S(=O)(=O)c1ccc(OC)cc1	6430428	BANVIJUCZMKJJO-UHFFFAOYSA-N	300.380	0.842	0	40	DCAB	
CCNS(=O)(=O)c1ccc(C(=O)N2CCN(C)CC2)cc1	8324114	JUJCORMSCTUOLV-UHFFFAOYSA-N	311.407	0.372	0	40	DCAB	
COc1ccc(OCC(=O)NC[C@@H]2CCS(=O)(=O)C2)cc1	44456524	HZKJEOPKUDVGJM-NSHDSACASA-N	313.375	0.625	0	40	DCAB	
Cn1ccnc1[C@H](NC(=O)Cn1cnnn1)c1cccc(F)c1	57852087	YREWQIGFXPJYKZ-CYBMUJFWSA-N	315.312	0.452	0	40	DCAB	
COc1ccccc1OCCNC(=O)N1CCC(C(N)=O)CC1	44890934	XBFBXWXMWAJGAC-UHFFFAOYSA-N	321.377	0.981	0	40	DCAB	
CCCN(Cc1ccccc1)C(=O)Cn1ccc(=O)[nH]c1=O	44874961	SFXUWPCICLHPFK-UHFFFAOYSA-N	301.346	0.975	0	40	DCAB	
CC(C)(C)c1nc(CN2CCN(S(C)(=O)=O)CC2)no1	44974269	ZYFGFAMFEUCKJZ-UHFFFAOYSA-N	302.400	0.444	0	40	DCAB	
Cn1cc(CCNC(=O)N2CCN(c3nccs3)CC2)cn1	44971150	XNBSYWJSTLUIFD-UHFFFAOYSA-N	320.422	0.951	0	40	DCAB	
CCN(CC)S(=O)(=O)NC[C@H](C)N1C[C@@H](C)O[C@H](C)C1	58328858	YDZVLMYBGIWPJM-YNEHKIRRSA-N	307.460	0.660	0	40	DCAB	
COCCCn1c(S[C@H]2CCCCNC2=O)n[nH]c1=O	28266661	KRSMXQDBMJYUOQ-VIFPVBQESA-N	300.384	0.369	0	40	DCAB	
O=C1C[C@@H](C(=O)N[C@H]2CCS(=O)(=O)C2)C2(CCCCC2)O1	57355716	LFPIVNOBQOCCDV-QWRGUYRKSA-N	315.391	0.556	0	40	DCAB	
COCCN1CC[C@]2(CCCN(C(=O)[C@H]3CCOC3)CC2)C1=O	108536004	RRTWYKMCXMPURD-WMLDXEAASA-N	324.421	0.901	0	40	DCAB	
Cc1c(C(=O)NN2CC(=O)N(C)C2=O)cnn1-c1ccccn1	95456618	FSDXMTRTCFIWHB-UHFFFAOYSA-N	314.305	0.115	0	40	DCAB	
COC(=O)N[C@@H](C)C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C	95445296	JXDBNYLJJXVYOG-QMMMGPOBSA-N	306.322	0.560	0	40	DCAB	
c1cnn(CCN2CCc3ncnc(N4CCOCC4)c3C2)c1	65543189	JPWJOKWKVLVNKK-UHFFFAOYSA-N	314.393	0.568	0	40	DCAB	
COC[C@@H](O)CN1CC[C@H](N(C)Cc2nnc(C3CC3)n2C)C1	84304125	QGQQKOJFKBLVRD-KBPBESRZSA-N	323.441	0.206	0	40	DCAB	
NC(=O)COCCNC(=O)c1csc(Br)c1	84338597	RBQLMAKAMYUHRQ-UHFFFAOYSA-N	307.169	0.742	0	40	DCAB	
Cc1ccc(S(=O)(=O)N(C)C[C@H](C)c2nnn[nH]2)s1	97377632	YWRVDMSFQPUWNS-ZETCQYMHSA-N	301.397	0.994	0	40	DCAB	
O=C(CNC(=O)NCCOc1ccc(F)c(F)c1)NC1CC1	71882535	XKFIUTTWGKMCIB-UHFFFAOYSA-N	313.304	0.921	0	40	DCAB	
O=C(Cn1c(-c2cccnc2)noc1=O)NCc1ccco1	68920450	MYQAROMIDZJZIW-UHFFFAOYSA-N	300.274	0.808	0	40	DCAB	
Cc1nnc2n1CCN(CC(=O)NC1CCN(C3CC3)CC1)C2	69739556	XYPBXYOQEXDCNS-UHFFFAOYSA-N	318.425	0.145	0	40	DCAB	
Nc1c(Br)cncc1S(=O)(=O)N1CCOCC1	72210897	NCUZYGHXIVBFAU-UHFFFAOYSA-N	322.184	0.447	0	40	DCAB	
O=C(NC[C@@]1(OCCO)CCSC1)C(=O)Nc1ccccc1	1565519669	KUUVYLSUKNUKMS-HNNXBMFYSA-N	324.402	0.626	0	40	DCAB	
CN1CC[C@H](Nc2nc3c(cnn3C(C)(C)C)c(=O)[nH]2)C1=O	78021025	BQKSBHUQGUQMJU-VIFPVBQESA-N	304.354	0.517	0	40	DCAB	
Cc1cc(C(=O)NCC(=O)NCCc2ccccc2)n(C)n1	40757516	OVOUVZFADRMQAR-UHFFFAOYSA-N	300.362	0.817	0	40	DCAB	
CC[C@@H](C(=O)O)N1CCN(c2nc(C)nc3c2cnn3C)CC1	191435034	MRRUFYDZCDBJIY-LBPRGKRZSA-N	318.381	0.657	0	40	DCAB	
C[C@H](CNC(=O)c1ccc2[nH]c(=O)[nH]c2n1)Cn1cccn1	225801028	JNBSXZMEOZEVEL-SECBINFHSA-N	300.322	0.514	0	40	DCAB	
O=C(c1ccncc1)N1CC[C@@H]2[C@@H]1CC(=O)N2c1cncnc1	96245958	PLARVHJFTFZJHL-KGLIPLIRSA-N	309.329	0.892	0	40	DCAB	
COC[C@H]1CCC2(CCN(S(=O)(=O)N(C)C)CC2)N1C	96209810	RLDNNGWAGAKZBS-GFCCVEGCSA-N	305.444	0.368	0	40	DCAB	
CN(C)C(=O)NCc1nn(C)c2c1CN(Cc1cnn(C)c1)C2	96259104	XZKYKSLGZBMYBM-UHFFFAOYSA-N	317.397	0.441	0	40	DCAB	
CNc1nccnc1[C@@H]1CN(C(=O)Cc2nonc2C)CCO1	257215860	CRZNWBOWZZTJCD-NSHDSACASA-N	318.337	0.352	0	40	DCAB	
Cc1nccc(N2CCOC[C@H](Cc3cc(O)ncn3)C2)n1	257276393	NTMVRKNZIPNVLG-GFCCVEGCSA-N	301.350	0.976	0	40	DCAB	
CC(=O)N[C@H]1CCN(C(=O)COc2ccc(F)cc2)CC[C@@H]1O	257285799	PIXXZXCIDUXOTO-GJZGRUSLSA-N	324.352	0.693	0	40	DCAB	
CC(=O)N1CCN(C)[C@H](C(=O)NCCCc2ccccc2)C1	257314172	UVPOFUVCUBWYKF-INIZCTEOSA-N	303.406	0.898	0	40	DCAB	
CCCC(=O)N1C[C@H]2OC[C@H](CNC(=O)c3ccnn3C)[C@H]2C1	575406295	ZFBBMXMBMTUFMI-OUCADQQQSA-N	320.393	0.423	0	40	DCAB	
CN1CC[C@H](C(=O)N2CCN(Cc3ccncc3)CC2)CC1=O	44381942	VBFVROUGCBVOBL-HNNXBMFYSA-N	316.405	0.594	0	40	DCAB	
O=C(Nc1ccc(-n2cccn2)nc1)N[C@H]1CCS(=O)(=O)C1	48368831	WJXFAATZHSHXDB-NSHDSACASA-N	321.362	0.576	0	40	DCAB	
O[C@H]1CO[C@H](Cn2cc(C3CC3)nn2)[C@@H]1NCc1cccnc1	1549160300	CQHOIMFWCNKDBU-ARFHVFGLSA-N	315.377	0.469	0	40	DCAB	
Cc1cc(C(=O)N2CCOCC2)nn1CC(=O)NC(C)(C)C	11927552	DZAAUYIMJDCNOE-UHFFFAOYSA-N	308.382	0.579	0	40	DCAB	
CC(=O)Nc1ccc(C(=O)OCC(=O)N2CCCC2=O)cc1	6347824	KQLNBJGWNSYYJM-UHFFFAOYSA-N	304.302	0.951	0	40	DCAB	
CN(CC1CN(c2nccn3nccc23)C1)S(=O)(=O)C1CC1	1888856936	XMKBWMNDONVUSR-UHFFFAOYSA-N	321.406	0.590	0	40	DCAB	
COCc1nsc(N2CCO[C@H](C(=O)N3CCCC3)C2)n1	1889111322	ILOPHLPNPOLAGI-JTQLQIEISA-N	312.395	0.512	0	40	DCAB	
CN(C)C(=O)COCc1n[nH]c2c1CN(C(=O)C1(F)CCC1)C2	1565549688	ZNVICDGXAKKCQY-UHFFFAOYSA-N	324.356	0.749	0	40	DCAB	
CN1CCN(C(=O)N[C@H]2CC(=O)N(c3ccccc3)C2)CC1	5122993	GICOCKJNQHAYIQ-ZDUSSCGKSA-N	302.378	0.749	0	40	DCAB	
O=C(c1ccc(-n2cccc2)cc1)N1CC(N2C(=O)CNC2=O)C1	585330797	PSWBAHLTALQHLU-UHFFFAOYSA-N	324.340	0.854	0	40	DCAB	
O=C(Cn1ncc2ccccc2c1=O)Nn1cnnc1S	30564097	ZLAYNXBMPKURCZ-UHFFFAOYSA-N	302.319	0.047	0	40	DCAB	
C[C@H](C(=O)NC[C@@H]([C@@H]1CCOC1)N1CCOCC1)n1cccn1	40520991	QPJAJKFOCYWIJB-KFWWJZLASA-N	322.409	0.298	0	40	DCAB	
Cc1c(S(=O)(=O)N(C)Cc2c(Cl)cnn2C)cnn1C	20602459	GKSRUFDXKIMNLI-UHFFFAOYSA-N	317.802	0.936	0	40	DCAB	
O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)N1CCCSCC1	103267758	OWGFPCOYHMQSQP-IMIFBBOLSA-N	320.414	0.759	0	40	DCAB	
CN(C)CCCNS(=O)(=O)c1ccc2c(c1)OCCO2	4071386	BXWPUOSKDZAZHT-UHFFFAOYSA-N	300.380	0.688	0	40	DCAB	
COCCNC(=O)Cn1nc(-c2ccccc2OC)ccc1=O	4410922	ADOWHSVOAOSWKG-UHFFFAOYSA-N	317.345	0.682	0	40	DCAB	
O=C(NCCCCCCNC(=O)[C@H]1CCCN1)[C@@H]1CCCN1	5600254	OXADJHVEVXHJSW-OKILXGFUSA-N	310.442	0.283	0	40	DCAB	
CCc1ccc(-c2nnn(CC(=O)N3CCOCC3)n2)cc1	7040585	STANFJULIFZCIR-UHFFFAOYSA-N	301.350	0.761	0	40	DCAB	
O=C1CCC(C(=O)N2CCN(c3ccc(F)cc3)CC2)=NN1	7954817	FAROKIIPCQSAMG-UHFFFAOYSA-N	304.325	0.740	0	40	DCAB	
O=C1NC2=C(C(=O)N(CCCO)C2)[C@@H](c2cccc(F)c2)N1	12113439	VZBNIRLYWMYWLI-CYBMUJFWSA-N	305.309	0.658	0	40	DCAB	
C[C@@H]1CN(CC(=O)NC(=O)NCCc2cccs2)CCO1	12344040	SNTVPYVIYUVZSI-LLVKDONJSA-N	311.407	0.837	0	40	DCAB	
COC(=O)CSc1nnc(-c2ccco2)n1CCC(N)=O	12814143	OUBLHGKASTYAEG-UHFFFAOYSA-N	310.335	0.679	0	40	DCAB	
CN(C)c1cc2c(cc1NC(=O)C1CC1)n(C)c(=O)c(=O)n2C	20428036	CZXXIDUFXRUDNI-UHFFFAOYSA-N	316.361	0.652	0	40	DCAB	
O=C(Cn1nc(O)c2ccccc2c1=O)NCCc1ccccn1	21772990	PDQSBLYASYJEHA-UHFFFAOYSA-N	324.340	0.856	0	40	DCAB	
CN(CC(N)=O)Cc1ccc(C(=O)NCC(F)(F)F)cc1	27295603	NXWNZXBTTIQPAN-UHFFFAOYSA-N	303.284	0.896	0	40	DCAB	
COCCn1nc(C(=O)Nc2ccc(OC)nc2)ccc1=O	30057570	FTEAITCRVAFOTL-UHFFFAOYSA-N	304.306	0.546	0	40	DCAB	
COC[C@@H](C)NC(=O)C1=NN(c2ccccc2)C(=O)[C@@H](C)N1	32660565	ZKWUVYFMRRMRRN-GHMZBOCLSA-N	304.350	0.476	0	40	DCAB	
CCCNC(=O)CNC(=O)Cn1cnc2ccc(F)cc2c1=O	32795648	WISGWFNAYHQFHR-UHFFFAOYSA-N	320.324	0.178	0	40	DCAB	
CCONC(=O)CN1C(=O)N[C@@](C)(c2ccc(OC)cc2)C1=O	32848306	HZXDVRSWULLKBR-HNNXBMFYSA-N	321.333	0.530	0	40	DCAB	
CC(=O)N1CCN(C(=O)Cn2ncc3ccccc3c2=O)CC1	40464718	QBVWUOMXOOWRTR-UHFFFAOYSA-N	314.345	0.087	0	40	DCAB	
COc1ccc(OC)c([C@@H](O)CNC(=O)c2ccc(=O)[nH]c2)c1	40514153	FWZDCAVQLQRWPM-ZDUSSCGKSA-N	318.329	0.856	0	40	DCAB	
O=C(Cn1ccc(=O)[nH]c1=O)N1CCC[C@@H]1c1ccsc1	40534483	BRNJZFIVYODONC-LLVKDONJSA-N	305.359	0.962	0	40	DCAB	
COC(=O)c1sccc1S(=O)(=O)N1CCOC[C@@H]1C	46802964	WLAWWYRRPXDSHT-QMMMGPOBSA-N	305.377	0.944	0	40	DCAB	
C[C@H](NC(=O)Cn1cnc2c(cnn2C)c1=O)c1ccncc1	58225673	ZVYDMTKUQDIADJ-JTQLQIEISA-N	312.333	0.402	0	40	DCAB	
CCOC(=O)CN(C)C(=O)Cc1ccc(-n2cnnn2)cc1	63485345	AXYUNENYKVUUJW-UHFFFAOYSA-N	303.322	0.226	0	40	DCAB	
CCOCCO[C@@H](C)C(=O)NCCC(=O)NCc1ccncc1	65539514	VPWJBDNYEQGFKW-ZDUSSCGKSA-N	323.393	0.646	0	40	DCAB	
O=C(c1cccc2cnccc12)N1CCC2(CC1)NCCNC2=O	67934112	UXQNPBAFBGFZHG-UHFFFAOYSA-N	324.384	0.929	0	40	DCAB	
Cc1nc(C)n(C[C@@H]2CCCN2CCC(=O)N2CCOCC2)n1	69493275	WYYNXNSZRDIKEA-HNNXBMFYSA-N	321.425	0.608	0	40	DCAB	
Cc1nc(CN2CCCN(CC(=O)N[C@@H](C)C3CC3)CC2)no1	71877596	WCJRRMJFVZIZQD-LBPRGKRZSA-N	321.425	0.800	0	40	DCAB	
CS(=O)(=O)NCC(=O)N1CCC[C@H](Cc2ccccn2)C1	72386060	XBDXWPQOJXXXCY-GFCCVEGCSA-N	311.407	0.412	0	40	DCAB	
NS(=O)(=O)C[C@H]1CCCN1CCc1ccc2c(c1)CCO2	72632816	CYWTXWYVHJXHPU-CQSZACIVSA-N	310.419	0.917	0	40	DCAB	
COc1ccc(N2C[C@@H](C(=O)N(C)C[C@@H](C)O)CC2=O)cc1	75092836	ZMQOVXQGXUDQAG-NEPJUHHUSA-N	306.362	0.887	0	40	DCAB	
Cc1n[nH]c([C@@H]2CN(CC(=O)NCc3ccco3)CCO2)n1	76048164	JQRIYBGRVGTBQF-LBPRGKRZSA-N	305.338	0.396	0	40	DCAB	
CC(=O)N1CCN(C(=O)c2ccc(S(C)(=O)=O)cc2)[C@H](C)C1	84715018	UBAOTSKDXAKGPU-LLVKDONJSA-N	324.402	0.783	0	40	DCAB	
NC(=O)[C@H]1Cc2ccccc2N1C(=O)c1nccnc1C(=O)O	85432590	GOQBSOINCYASFI-SNVBAGLBSA-N	312.285	0.232	0	40	DCAB	
O=C(O)[C@@H]1COCCN1C(=O)c1ccc(Br)o1	88374981	YICKBCUXBUIMQQ-LURJTMIESA-N	304.096	0.968	0	40	DCAB	
COc1cccc(OCCNC(=O)CN2CCN(C)C[C@H]2C)c1	89939029	SOBSLUJGUHZZBX-CQSZACIVSA-N	321.421	0.826	0	40	DCAB	
Cc1ccc(S(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2O)c(C)c1	95450340	KXTZSQLRFBRADN-ZYHUDNBSSA-N	304.389	0.235	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CN(C(=O)c2ccoc2)[C@@H]2CCCO[C@H]12	96185879	JLZDJSKDWTXSMH-IJLUTSLNSA-N	314.363	0.201	0	40	DCAB	
COc1ccc(Cn2cc(C(C)=O)c(=O)n(C)c2=O)cc1F	96466339	OKJFWLNQUORYCM-UHFFFAOYSA-N	306.293	0.946	0	40	DCAB	
O=CN1CCN(c2c(NCc3ccccc3F)c(=O)c2=O)CC1	101694965	JBTCBWJGQJRJQF-UHFFFAOYSA-N	317.320	0.312	0	40	DCAB	
Cc1cc([C@H]2CCCN(C[C@@H](O)CN3CCCC3=O)C2)n[nH]1	107324140	HNNWLJWUGUWMPC-UONOGXRCSA-N	306.410	0.881	0	40	DCAB	
Cn1nccc1-c1nccnc1C[C@H]1CCN(S(C)(=O)=O)C1	257220155	DJUHPQFDBXLRLQ-LLVKDONJSA-N	321.406	0.701	0	40	DCAB	
Cc1cncc(C2CCN(C(=O)[C@H]3CCS(=O)(=O)C3)CC2)n1	257221466	DPDGIQLBSJXVSV-ZDUSSCGKSA-N	323.418	0.926	0	40	DCAB	
Cc1c[nH]c([C@@H]2COCCN2C(=O)c2cnc(N(C)C)nc2)n1	257236118	HAVUBJFAMLDLGJ-LBPRGKRZSA-N	316.365	0.788	0	40	DCAB	
CS(=O)(=O)c1cn[nH]c1[C@@H]1COCCN1C(=O)CC1CC1	257249264	JHNDWZYGGQVEJI-JTQLQIEISA-N	313.379	0.513	0	40	DCAB	
Cc1cn(C)c([C@@H]2CCCN(C(=O)Cn3cccnc3=O)C2)n1	257269897	MRWTZRSXYMRFPL-CYBMUJFWSA-N	315.377	0.691	0	40	DCAB	
CN(C)C(=O)[C@]1(CCCc2ccncc2)CCCN1C(=O)CN	257289031	PWRRKVFCVZRAIK-KRWDZBQOSA-N	318.421	0.812	0	40	DCAB	
COCC(=O)N1CC[C@@H](c2cn3nccc3c(N(C)C)n2)C1	257292561	QMCNEIBVPWXVJY-LLVKDONJSA-N	303.366	0.758	0	40	DCAB	
CNC(=O)[C@]1(C)CN(Cc2ccc(OCC(=O)O)cc2)CCO1	257314811	UYOPOIHXBJUWIE-INIZCTEOSA-N	322.361	0.487	0	40	DCAB	
CNC(=O)[C@]1(C)CN(C(=O)c2cc(C)c(C)nc2O)CCO1	257316257	VEVPNNOVRCRRFZ-HNNXBMFYSA-N	307.350	0.381	0	40	DCAB	
CN(C)[C@@H]1CN(C(=O)c2ccnc(N3CCCC3)c2)C[C@H]1O	257320736	VYIFCLBBSNPOCT-ZIAGYGMSSA-N	304.394	0.429	0	40	DCAB	
COc1cnc(C(=O)N(CC2CC2)C[C@@H]2CN(C)CCO2)nc1	551900277	GPPSKDWEVIYZCX-AWEZNQCLSA-N	320.393	0.668	0	40	DCAB	
COc1cc(OC)cc([C@@H](C(=O)O)N2CCn3ncnc3C2)c1	568872452	OYTFPXYINHRSNU-AWEZNQCLSA-N	318.333	0.937	0	40	DCAB	
CN1CC[C@@]2(CN(C(=O)c3ccncn3)CC(F)(F)C2)C1=O	585093389	TZIMOOJDZGJSKR-CYBMUJFWSA-N	310.304	0.806	0	40	DCAB	
CC(=O)NCC(=O)N1CCO[C@](CO)(Cc2ccccc2C)C1	585276588	PYDLPMBLLVOOOB-QGZVFWFLSA-N	320.389	0.264	0	40	DCAB	
Cn1nc(C(=O)N2CCC(Oc3cnsn3)CC2)ccc1=O	618257202	RIZPGVDNDSIHLN-UHFFFAOYSA-N	321.362	0.315	0	40	DCAB	
COc1cc(N2CCO[C@H](C(=O)N3CCCCC3)C2)ncn1	1889108443	JIHHZEFDQMPEBE-LBPRGKRZSA-N	306.366	0.703	0	40	DCAB	
NS(=O)(=O)c1ccc(NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)cc1	214398	MWRFKQKVOHOVAF-NWDGAFQWSA-N	324.358	0.940	0	40	DCAB	
O=C([C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)N1CCOCC1)N1CCOCC1	1763795	XAZPAHGGYYCPJY-XGUBFFRZSA-N	320.389	0.142	0	40	DCAB	
C[C@@H](Sc1nnc(C2CCCCC2)n1N)C(=O)NC(N)=O	2637204	XOWCFBJETWOLBZ-SSDOTTSWSA-N	312.399	0.715	0	40	DCAB	
CCOc1ccccc1NS(=O)(=O)c1cnc(O)[nH]c1=O	4270284	IUJMGWZIAYEKAU-UHFFFAOYSA-N	311.319	0.675	0	40	DCAB	
Cc1cc(NC(=O)COC(=O)[C@H]2[C@H]3C(=O)O[C@@H]4C[C@H]2C[C@H]34)no1	4942380	WWQCLVLBDLKRQQ-NYKSNZNQSA-N	320.301	0.662	0	40	DCAB	
C[C@H](OC(=O)c1ccccc1S(C)(=O)=O)C(=O)NC1CC1	5534654	WMIJMFZWJGLTDJ-VIFPVBQESA-N	311.359	0.914	0	40	DCAB	
NC(=O)C1CCN(C(=O)CCNC(=O)Nc2ccccc2)CC1	8327687	GMICFFNNEQRPCV-UHFFFAOYSA-N	318.377	0.922	0	40	DCAB	
CCOc1ccc([C@H]2NC(=O)NC3=C2C(=O)N(CCO)C3)cc1	8878088	XNJHAUOXVMNALK-CQSZACIVSA-N	317.345	0.528	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H]1C(=O)NCc1ccc(F)cc1	16960960	YSLRBEROFXVVOX-LBPRGKRZSA-N	300.355	0.866	0	40	DCAB	
COCc1cc(=O)[nH]c(N2CCN(c3ncccn3)CC2)n1	22448376	ZBRMQLMWEMUSHZ-UHFFFAOYSA-N	302.338	0.033	0	40	DCAB	
COc1cccc(N2CCN(C(=O)[C@H]3COCCO3)CC2)c1	30884152	XRLDKLKNBGGQOI-OAHLLOKOSA-N	306.362	0.759	0	40	DCAB	
Cn1ncc(C(=O)O)c1C(=O)Nc1ccc(O)c(C(=O)O)c1	36617532	IZBXBLMXMRPMQV-UHFFFAOYSA-N	305.246	0.774	0	40	DCAB	
Cc1ccc([C@H]2NC(=O)Nc3c2c(=O)n(C)c(=O)n3C)s1	38671250	IPBRMNWRTKQFRF-SECBINFHSA-N	306.347	0.678	0	40	DCAB	
CS(=O)(=O)NC1CCN([C@@H](C(N)=O)c2ccccc2)CC1	40484996	CBLQVZWAUJEPQY-CYBMUJFWSA-N	311.407	0.227	0	40	DCAB	
O=C(NC[C@H]1CCCO1)[C@@H]1CC(=O)N(Cc2ccccn2)C1	40505027	BEBWTLSUXDOMHB-TZMCWYRMSA-N	303.362	0.725	0	40	DCAB	
COC(=O)CNC(=O)[C@]1(C)Sc2ccccc2N(C)C1=O	40808235	YUUGCEFYQIRGHL-AWEZNQCLSA-N	308.359	0.803	0	40	DCAB	
CN(C)CC(C)(C)CNC(=O)[C@@H]1CCCCN1S(C)(=O)=O	44869105	VTSPIVOQNFJGBZ-LBPRGKRZSA-N	319.471	0.505	0	40	DCAB	
CCNC(=O)CCN1CCN(Cc2cn3ccccc3n2)CC1	46503613	SXCDUHWMJNRZQX-UHFFFAOYSA-N	315.421	0.978	0	40	DCAB	
O=C1CC[C@H](C(=O)N2CCN(Cc3cccs3)CC2)CN1	47750126	DWDIHOZSYUKQRM-LBPRGKRZSA-N	307.419	0.919	0	40	DCAB	
C[C@H]1CCCC[C@H]1NC(=O)Cn1c(-c2ncccn2)noc1=O	58293039	TTWKOBHYIHKTMR-WDEREUQCSA-N	317.349	0.988	0	40	DCAB	
Cc1nn(C)c(Cl)c1C(=O)NCCc1nnc2n1CCC2	65553405	FPGJVNMXPZJPJM-UHFFFAOYSA-N	308.773	0.892	0	40	DCAB	
C[C@H](O)CN(CC(=O)N[C@@H]1CCCCNC1=O)c1ccccc1	65554285	JDIRGLYKHPZYDU-DZGCQCFKSA-N	319.405	0.659	0	40	DCAB	
CCO[C@H](C)C(=O)NS(=O)(=O)c1ccsc1C(=O)OC	69571096	CXPWRXDHNGKCRD-SSDOTTSWSA-N	321.376	0.765	0	40	DCAB	
O=C1CCCN1CCN1CCN(C[C@H](O)c2ccccc2)CC1	69899728	HURINRUXPIJWFQ-KRWDZBQOSA-N	317.433	0.960	0	40	DCAB	
O=C(c1cccnc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1	71793453	OUCBPKVSJWHFEG-ZDUSSCGKSA-N	309.391	0.027	0	40	DCAB	
CCCc1cc(N2CCO[C@H](CN(C)C)C2)n2ncnc2n1	72276585	JFGACDCFUAQWGO-CYBMUJFWSA-N	304.398	0.844	0	40	DCAB	
Cn1cc(C(=O)N2CCO[C@@H](c3ccc(C(N)=O)cn3)C2)cn1	72388070	HRXIOUTWYXQTJH-CYBMUJFWSA-N	315.333	0.128	0	40	DCAB	
Cc1cc(N2CCO[C@H](Cn3nc(C)nc3C)C2)nc(N)n1	75128638	HJILADBQMUYCBZ-LBPRGKRZSA-N	303.370	0.481	0	40	DCAB	
CCS(=O)(=O)CCN1CCO[C@H](CNc2cccnn2)C1	78893422	SZHQHWOPWZIUKF-GFCCVEGCSA-N	314.411	0.024	0	40	DCAB	
CN1CCO[C@@H](C(=O)NCc2cnn(-c3ccccc3)c2)C1	80987672	NOJAEEBDKHBHTR-OAHLLOKOSA-N	300.362	0.819	0	40	DCAB	
Cc1c(C(=O)N2CCN(C)C[C@H]2C)cnn1-c1ccc(=O)[nH]n1	89544866	YWGODLODEQKVLV-SNVBAGLBSA-N	316.365	0.040	0	40	DCAB	
COCCNC(=O)[C@@H]1OCC(=O)N(C)[C@H]1c1ccc(C)cc1	96181494	HGYPQANGMMRGMJ-LSDHHAIUSA-N	306.362	0.656	0	40	DCAB	
CCn1nc(C)c2nnn(CC(=O)NCc3ccco3)c(=O)c21	96182583	LDRKZFBEANHRLP-UHFFFAOYSA-N	316.321	0.226	0	40	DCAB	
CC(C)(C)CN[C@@H]1CO[C@H](CNC(=O)c2ccncc2)[C@H]1O	96296134	HMRRVJOEUHHCAB-MCIONIFRSA-N	307.394	0.575	0	40	DCAB	biogenic,in-vitro
O=C(NC1(c2nnn(CCO)n2)CCCC1)c1ccccc1	96408059	QCJUHPZTJIZXFK-UHFFFAOYSA-N	301.350	0.865	0	40	DCAB	
Cn1nnnc1-c1cccc(S(=O)(=O)NCc2ccco2)c1	96427604	KNCIPKUIWFJVTP-UHFFFAOYSA-N	319.346	0.949	0	40	DCAB	
C[C@@H]1C[C@@H]1C(=O)NCCCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	101572148	WRAOIPSFQMNOJH-WFQJECDVSA-N	302.374	0.956	0	40	DCAB	
CN1CCN(c2c(NCCOc3ccccc3)c(=O)c2=O)CC1	101676630	FATFTBLDQUINOO-UHFFFAOYSA-N	315.373	0.525	0	40	DCAB	
CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3ccncc3)C[C@@H]2N1C(C)C	107197083	IQQGBKAUMBGCQG-KFWWJZLASA-N	316.405	0.751	0	40	DCAB	
COc1ccc(N(C)C(=O)CN(C)S(=O)(=O)N(C)C)cc1	225960424	BYFKPOWEPADEPY-UHFFFAOYSA-N	315.395	0.396	0	40	DCAB	
Cn1nnnc1SCC(=O)N1CC[C@H](Oc2ccccn2)C1	238817209	BTHVHFLLKRLIOO-JTQLQIEISA-N	320.378	0.377	0	40	DCAB	
CC1CCN(CC(=O)N2CCO[C@@H](c3nccnc3N)C2)CC1	257261798	LIWKWHNPDMZRKA-CYBMUJFWSA-N	319.409	0.691	0	40	DCAB	
CC(=O)N1CCC(O)(CN2CCO[C@H](c3cnccn3)C2)CC1	257264521	LUUFXVGYLQXBFB-HNNXBMFYSA-N	320.393	0.223	0	40	DCAB	
COCCNC(=O)c1ccccc1-n1cc(CNC(C)=O)cn1	257312756	UPJQJPZDZVEAPW-UHFFFAOYSA-N	316.361	0.885	0	40	DCAB	
COc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(CO)C=C[C@@]2(C)O1	408733367	HNPPAPOMVJEDFE-CLROSIBMSA-N	315.325	0.891	0	40	DCAB	
CN1CC[C@@]2(CN(C(=O)c3cnccn3)CC(F)(F)C2)C1=O	585093137	DWUQLDLRBATAMO-CYBMUJFWSA-N	310.304	0.806	0	40	DCAB	
CCCN1C[C@@H]2C(=O)NC3(CCN(c4cnccn4)CC3)[C@H]2C1	585106093	LGFSELSSZSTJOL-KBPBESRZSA-N	315.421	0.903	0	40	DCAB	
CS(=O)(=O)c1cccnc1N1CCN(c2ccncn2)CC1	1155114382	SXMFHZHGNHEMFB-UHFFFAOYSA-N	319.390	0.602	0	40	DCAB	
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(c1ccccc1)c1ccccc1	1686601	WFEHCZZKICVZRS-BGTYHANMSA-N	318.369	0.254	0	40	DCAB	
CCOC(=O)Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O	4139895	XHHPTXMYUKRHCX-UHFFFAOYSA-N	317.280	0.679	0	40	DCAB	
CC(C)OCCCNC(=O)CCC(=O)NC[C@@H]1CCCO1	4616653	VXOJGFPNBSMLAZ-ZDUSSCGKSA-N	300.399	0.993	0	40	DCAB	
CO[C@@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@H](NC(C)=O)[C@H]1O	5181585	SZNIHFUZKXFSMY-RCZWDNKTSA-N	323.345	0.338	0	40	DCAB	
Cn1nc(Oc2ccc3ccc(=O)oc3c2)c(=O)n(C)c1=O	7813868	DCZCBAGUASNFPV-UHFFFAOYSA-N	301.258	0.378	0	40	DCAB	
O=C(Cn1nc(-c2ccc(F)cc2)oc1=O)NC[C@@H]1CCCO1	14115090	FXDBEUKCPYESCK-LBPRGKRZSA-N	321.308	0.938	0	40	DCAB	
O=C(c1cc[nH]n1)N1CCC[C@H](c2cc(=O)nc3n2CCC3)C1	19292543	RREXZFWTQSOFFN-NSHDSACASA-N	313.361	0.932	0	40	DCAB	
CC(=O)N1CCN([C@H]2CC(=O)N(c3ccccc3)C2=O)CC1	19830697	GIFOHYWFILVJTR-AWEZNQCLSA-N	301.346	0.483	0	40	DCAB	
CC(=O)N[C@H](C(=O)N1CCN(c2ncccn2)CC1)C(C)C	22745416	OGEIERQPIQOOIZ-ZDUSSCGKSA-N	305.382	0.286	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)NCc2cccnc2)n(C)c1	27062368	LTIBBDWUIUMWLE-UHFFFAOYSA-N	308.363	0.258	0	40	DCAB	
Cc1cc(S(=O)(=O)N2CCNC(=O)C2)ccc1OC(C)C	32404362	OSPDFVZUYVRZDW-UHFFFAOYSA-N	312.391	0.903	0	40	DCAB	
C[C@@H]1CCCC[C@@]12NC(=O)N(CN1CCC(C(N)=O)CC1)C2=O	33029249	NTFROZIUAQQUAJ-BDJLRTHQSA-N	322.409	0.642	0	40	DCAB	
CCn1c(SCCC(=O)O)nc2c(=O)n(C)c(=O)n(C)c21	33274164	XWSSGDYXASVHIB-UHFFFAOYSA-N	312.351	0.020	0	40	DCAB	
C[C@H](CNC(=O)c1cnc2n(c1=O)CCS2)N1CCCC1	42505257	GMIFNOQTJFQDPV-SNVBAGLBSA-N	308.407	0.563	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H]1C(=O)Nc1sccc1C(N)=O	44357491	UGOJNDDKNVXKEX-QMMMGPOBSA-N	317.392	0.210	0	40	DCAB	
O=C1NC(=O)C2(CCN(C(=O)CCc3ccccc3)CC2)N1	44892258	IPHFYKBPMFMQHQ-UHFFFAOYSA-N	301.346	0.820	0	40	DCAB	
CC(=O)N1CCN(CCNC(=O)Cc2c(C)noc2C)CC1	45852824	QXZHKZIRVIVMNE-UHFFFAOYSA-N	308.382	0.114	0	40	DCAB	
Cc1nnc(NC(=O)N[C@H]2CCCN(S(C)(=O)=O)C2)s1	49338420	XUNQXDNEFQOZHI-QMMMGPOBSA-N	319.412	0.392	0	40	DCAB	
Cc1cccc(OCCCNS(=O)(=O)N2CCOCC2)c1	65451837	LLUVMFFLJGDFBL-UHFFFAOYSA-N	314.407	0.931	0	40	DCAB	
COC[C@@H](C)NC(=O)[C@@H](C)NS(=O)(=O)c1ccccc1	69006244	ZKSIMSPEEJKERU-GHMZBOCLSA-N	300.380	0.505	0	40	DCAB	
CC(=O)N1CCC[C@H](C(=O)N2CCN(c3ccccn3)CC2)C1	71853815	UCWQJWMFSAAPHD-HNNXBMFYSA-N	316.405	0.989	0	40	DCAB	
CNC(=O)c1ccc(C(=O)N2CCC[C@H]2Cn2cccn2)cn1	71866819	RFUQSVPUTWCHSJ-ZDUSSCGKSA-N	313.361	0.943	0	40	DCAB	
NS(=O)(=O)C[C@H]1CCCN1Cc1cc2ccccc2[nH]c1=O	71907849	XLFOUIVUCCAQQW-CYBMUJFWSA-N	321.402	0.781	0	40	DCAB	
Cc1nc([C@H]2CN(S(C)(=O)=O)CCO2)cc(N(C)C)n1	72387722	NWEWBRYUSFPDNE-LLVKDONJSA-N	300.384	0.184	0	40	DCAB	
CN1CCN(C[C@H](CC(=O)Nc2ccc(O)cc2)C(=O)O)CC1	72405994	RGPIUKVLQCAGKR-LBPRGKRZSA-N	321.377	0.669	0	40	DCAB	
COc1cccc(-c2cc(C(=O)N[C@H]3CNC(=O)C3)[nH]n2)c1	75158221	JVSCMZXJZDIAPJ-SNVBAGLBSA-N	300.318	0.704	0	40	DCAB	
O=C(c1ccc(-n2cccn2)c(F)c1)N1CCN(CCO)CC1	78783427	NVJUXXWUTIJPDH-UHFFFAOYSA-N	318.352	0.762	0	40	DCAB	
CN(C)[C@H](CNC(=O)[C@H]1CCC(=O)N1)c1c(F)cccc1F	79363159	OTBPEGPDEOGYOF-VXGBXAGGSA-N	311.332	0.962	0	40	DCAB	
COc1cc(CN2CCN3C(=O)NC[C@H]3C2)cc(OC)c1OC	85436143	HJWAAQIHLHLFJL-LBPRGKRZSA-N	321.377	0.922	0	40	DCAB	biogenic,in-vitro
COc1ccccc1S(=O)(=O)N1CCN(C[C@@H](C)O)CC1	85467219	UXLOYWMXGFMSKY-GFCCVEGCSA-N	314.407	0.382	0	40	DCAB	
COc1nn(C)cc1C(=O)N1CCC(Oc2cnccn2)CC1	85557264	YACYVUAJIVKLRR-UHFFFAOYSA-N	317.349	0.902	0	40	DCAB	
COc1nn(C)cc1C(=O)NC[C@H](O)c1ccc2c(c1)CCO2	85558954	ROORFXMMGKGWQR-ZDUSSCGKSA-N	317.345	0.827	0	40	DCAB	
COc1ccccc1S(=O)(=O)N1CCOC[C@H]1C(=O)O	88376629	IEUYPBVCEUGHST-VIFPVBQESA-N	301.320	0.169	0	40	DCAB	
CCN1CC[C@H](CNC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)C1	89977175	BAIHMVBMEPJJSR-VXGBXAGGSA-N	303.428	0.157	0	40	DCAB	
COc1cc(Cl)ccc1S(=O)(=O)NC[C@H](O)C(=O)O	90262906	ADZYULMWNMOPME-ZETCQYMHSA-N	309.727	0.072	0	40	DCAB	
CCc1n[nH]c([C@H]2CN(CC(=O)NC[C@@H]3CCCO3)CCO2)n1	95402434	XBSPJVDFWVMMQH-NWDGAFQWSA-N	323.397	0.036	0	40	DCAB	
O=S(=O)(C1CC1)N1CCc2ncnc([C@H]3CCOC3)c2CC1	96058688	AALASKRITXLOFV-NSHDSACASA-N	323.418	0.873	0	40	DCAB	
CN(C)C(=O)N1CCCn2c(nc(CN3CCCC3)cc2=O)C1	96059593	FHZIQKYZQNUESU-UHFFFAOYSA-N	319.409	0.726	0	40	DCAB	
COc1cc(N2C[C@H]3OC[C@@H](Cc4nc(C)no4)[C@H]3C2)ncn1	96215567	DOIRGFNWNIUGHM-IJLUTSLNSA-N	317.349	0.871	0	40	DCAB	
CCCCn1[nH]cc/c1=N\C(=O)CN1CCC(C(N)=O)CC1	103506512	CUWBXRYKTKOHMQ-QGOAFFKASA-N	307.398	0.241	0	40	DCAB	
O[C@H]1C[C@](CNC2CCOCC2)(COc2cccnc2)C[C@H]1O	107283816	KOOJHMJFTCLTLM-BJWYYQGGSA-N	322.405	0.731	0	40	DCAB	biogenic,in-vitro
Cc1nn(C)cc1CN1C[C@H](C(=O)NCC2CC2)[C@H]2OCC[C@H]21	108525758	MDYXVGICKGRTOE-ARFHVFGLSA-N	318.421	0.844	0	40	DCAB	
Cn1cc(S(=O)(=O)N[C@@H]2CC[C@@H]3OCCO[C@H]3C2)cn1	253473682	XCGZEZBVUKOUKH-USWWRNFRSA-N	301.368	0.035	0	40	DCAB	
CC(=O)N1CCC[C@H](c2cnc(N3CC(C(=O)O)C3)cn2)C1	257201215	AGTSAHLGJBEIHI-NSHDSACASA-N	304.350	0.723	0	40	DCAB	
COCc1ccc(C(=O)N2CC[C@H]3OCC(=O)N[C@H]3C2)cc1	257227026	FNHVGIHVOCKXFA-UONOGXRCSA-N	304.346	0.563	0	40	DCAB	
CC(C)NC(=O)c1ccccc1NC(=O)C(=O)NCCCO	408709423	SQEHELZDMKDGCQ-UHFFFAOYSA-N	307.350	0.262	0	40	DCAB	
CC[C@@H]1CN(C(=O)NCc2nnnn2CC2CC2)CCCO1	542701928	MXXBZGMUISKBGC-GFCCVEGCSA-N	308.386	0.794	0	40	DCAB	
Cn1ncc2c1CCC[C@H]2NC(=O)CCn1cnccc1=O	557512199	HQPWIVHSAMKWQZ-GFCCVEGCSA-N	301.350	0.561	0	40	DCAB	
CC(=O)NCC(=O)N1CC[C@@](O)(COc2cccc(C)c2)C1	585269570	ZPQIIUCSSBUBSH-INIZCTEOSA-N	306.362	0.473	0	40	DCAB	
CCc1nc(C)c(CN2CCOC[C@@](O)(CC(=O)N(C)C)C2)[nH]1	585279798	PMXQANFKZTXFEL-MRXNPFEDSA-N	324.425	0.322	0	40	DCAB	
O=C([C@H](O)c1ccc(Cl)cc1)N1CC[C@H](c2nn[nH]n2)C1	1548764105	DUHMBAVVQAKQNP-GXSJLCMTSA-N	307.741	0.903	0	40	DCAB	
CN1OC2(CC1=O)CN(Cc1ccc(S(C)(=O)=O)cc1)C2	1549162465	QJLNYIKXEAABQV-UHFFFAOYSA-N	310.375	0.438	0	40	DCAB	
C[C@H]1CN(CCNC(=O)NCCNc2ccccn2)C[C@@H](C)O1	47500800	ZSHFACDTXRQOKJ-OKILXGFUSA-N	321.425	0.902	0	40	DCAB	
CC(=O)[C@@H]1[C@H](c2ccncc2)NC(=O)N[C@@]1(O)C(F)(F)F	79361	QOZFGMFRFZUXQD-YWVKMMECSA-N	303.240	0.892	0	40	DCAB	
Cc1c(S(=O)(=O)N2CCN(C)CC2)cnn1-c1ccccn1	78876345	NRRZFIQGZBATLM-UHFFFAOYSA-N	321.406	0.512	0	40	DCAB	
C[C@H](C(=O)O[C@@H]1CCOC1=O)N1C(=O)c2ccccc2C1=O	24971066	HVURQZOQWCAZKW-LDYMZIIASA-N	303.270	0.530	0	40	DCAB	
CC[C@H]1CN(CC(=O)Nc2c(C)n[nH]c2C)CCN1C[C@H](C)O	106869324	LLNNGOPJLMHJCG-FZMZJTMJSA-N	323.441	0.742	0	40	DCAB	
O=C(C1=NN[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12)c1cccnc1	101065550	QWEQABDTQGHIMQ-JSGCOSHPSA-N	320.308	0.782	0	40	DCAB	
C[C@H]1Cc2ccccc2N1C(=O)CN[C@@H]1C=CS(=O)(=O)C1	58163977	SZUWOVFFWVTLJS-WCQYABFASA-N	306.387	0.865	0	40	DCAB	
CCOC(=O)CN(C)C(=O)Cn1nc(-c2ccccc2)oc1=O	58246413	KWWABVPTVNLKHD-UHFFFAOYSA-N	319.317	0.525	0	40	DCAB	
COCCNC(=O)c1nc(CC(=O)NCc2ccccc2)no1	36359797	HZRIKRMNHGMRLE-UHFFFAOYSA-N	318.333	0.305	0	40	DCAB	
CN(C)C(=O)CNC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1	23746891	OSFAQKADMPMKRD-AWEZNQCLSA-N	317.389	0.282	0	40	DCAB	
CCN(C[C@H]1CCOC1)C(=O)Cn1nnc2ccccc2c1=O	48262612	ZSNUHEZMAPNQQN-GFCCVEGCSA-N	316.361	0.677	0	40	DCAB	
C[C@H](c1ccccc1)N(C)CC(=O)N[C@@H]1CCS(=O)(=O)C1	12985255	QJXCRKWVKDHAMG-TZMCWYRMSA-N	310.419	0.983	0	40	DCAB	
C[C@]1(C(=O)O)CCN(C(=O)[C@@H]2CCCCN2S(C)(=O)=O)C1	62913611	ANCKDWVQDFBFKI-GWCFXTLKSA-N	318.395	0.124	0	40	DCAB	
O=C1CC[C@H](C(=O)NCc2ccc(F)c(Cn3ccnc3)c2)N1	65401434	FYVHDAMZCUVJSK-CQSZACIVSA-N	316.336	0.965	0	40	DCAB	
Cc1cc(C)c(CNC(=O)NCCN2CCOCC2)c(=O)[nH]1	65538624	AAGHPMSMCJFUKQ-UHFFFAOYSA-N	308.382	0.123	0	40	DCAB	
CNC(=O)CCCN(c1ccc2c(c1)OCO2)S(C)(=O)=O	113943070	HVBBSBOTHBFSJF-UHFFFAOYSA-N	314.363	0.708	0	40	DCAB	
Cc1cc(=O)n2ncc(C(=O)Nc3ccc(C(N)=O)cc3)c2[nH]1	67225471	UMGUFKSECMPHBW-UHFFFAOYSA-N	311.301	0.682	0	40	DCAB	
NC(=O)[C@H]1CCCN(C(=O)COC(=O)CCc2ccccc2)C1	7893778	ILGXJPPMFOYWFF-AWEZNQCLSA-N	318.373	0.886	0	40	DCAB	
Cc1nn(CCO)c(C)c1CNC[C@H]1CCS(=O)(=O)C1	71825187	LHVVCKKGSLSRFA-GFCCVEGCSA-N	301.412	0.017	0	40	DCAB	
O=C1NC(=O)C2(CCN(C(=O)[C@@H]3C[C@@H]3c3ccco3)CC2)N1	71835222	FCINGVJAAVYYHU-VHSXEESVSA-N	303.318	0.584	0	40	DCAB	
CN(C)C[C@H](Cc1ccccc1)NC(=O)[C@H]1CC(=O)N(C)C1	69492635	PGXGBZCABLBILR-GJZGRUSLSA-N	303.406	0.754	0	40	DCAB	
COc1ccc(CNC(=O)[C@H](C)S(C)(=O)=O)cc1C(=O)O	95350444	SQYDMCYXOSXCOG-QMMMGPOBSA-N	315.347	0.443	0	40	DCAB	
CCc1nc(CN2CCC[C@H](NCCn3cncn3)C2)no1	69895060	LXMGXTYXCHMYJQ-LBPRGKRZSA-N	305.386	0.478	0	40	DCAB	
CC1CCC(N(C(=O)CN2CCOC[C@@H]2C(N)=O)C2CC2)CC1	92421561	KSWPEJTXDUQYIO-SSDMNJCBSA-N	323.437	0.742	0	40	DCAB	
CCO[C@H]1C[C@@H](N2CCN(C(=O)C(=O)NC3CC3)CC2)C1(C)C	95457047	PBBMIRPCSWACDX-KGLIPLIRSA-N	323.437	0.613	0	40	DCAB	
Cc1c(C(=O)NCC(C)(C)NS(C)(=O)=O)ccc2cncn12	95993640	RZQQNEKAXKXVBF-UHFFFAOYSA-N	324.406	0.700	0	40	DCAB	
CN1C[C@H](C(=O)N[C@@H]2CCN(Cc3ccccc3)C2=O)CC1=O	95956341	YFHUAEIPKAVAMS-ZIAGYGMSSA-N	315.373	0.382	0	40	DCAB	
O=S1(=O)C[C@@H](N(Cc2ccccn2)Cc2ccco2)[C@@H](O)C1	89268107	NOADNOYAQSYCAU-CABCVRRESA-N	322.386	0.835	0	40	DCAB	
CNC(=O)CCc1cc([C@@H]2CCCN2C(=O)CO)nc(C)n1	72366615	OOUDXDSGLNRMRY-ZDUSSCGKSA-N	306.366	0.119	0	40	DCAB	
CNS(=O)(=O)c1c2c(c(OC)c3c1OCO3)CN(C)CC2	40309411	PNIAGBFZBHTYAK-UHFFFAOYSA-N	314.363	0.320	0	40	DCAB	biogenic
CN(C)C(=O)CNC(=O)[C@]1(C)CC(c2cccc(F)c2)=NO1	96192949	BKCQZWGUVGCWBK-HNNXBMFYSA-N	307.325	0.913	0	40	DCAB	
Cc1nc(CN[C@H]2CS(=O)(=O)C[C@H]2N2CCCC2)oc1C	96407662	XPTCILJDRLOWOT-QWHCGFSZSA-N	313.423	0.642	0	40	DCAB	
Cc1cc(O)nc([C@H]2CN(CC(=O)N3CCCCC3)CCO2)n1	257300101	RSXUSEDAPRUULQ-CYBMUJFWSA-N	320.393	0.876	0	40	DCAB	
Cc1cc([C@@H]2CN(S(=O)(=O)N(C)C)CCO2)nc(C)n1	257282638	OUPBIDMUUNYJCA-LBPRGKRZSA-N	300.384	0.273	0	40	DCAB	
Cc1cn(C)c([C@@H]2CCCN2C(=O)c2cnc(O)nc2O)n1	257316409	VFMCXPGBGCIXSW-JTQLQIEISA-N	303.322	0.907	0	40	DCAB	
CNC(=O)CC[C@]1(O)CCCN(C(=O)c2cnc(C)nc2C)C1	585279553	ZZMOTEICCQVTFX-MRXNPFEDSA-N	320.393	0.587	0	40	DCAB	
Cc1cc(C)n(C[C@@H](C)CNC(=O)[C@H](C)S(C)(=O)=O)n1	44953240	YOYXBACWDCIHFV-CABZTGNLSA-N	301.412	0.685	0	40	DCAB	
COCCN(CC(=O)N(C)C)c1ncncc1Br	97016701	DUYYGTWPRHQHOU-UHFFFAOYSA-N	317.187	0.780	0	40	DCAB	
CC(C)C(=O)N1CCN(Cc2nnnn2-c2ccccc2)CC1	23134144	XXOAOXAOZRDFKV-UHFFFAOYSA-N	314.393	0.963	0	40	DCAB	
Cc1cccc(S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O)c1	3306713	IYXGETLESCCEKU-JTQLQIEISA-N	301.320	0.591	0	40	DCAB	
O=C(NC1CCC1)[C@@H]1C[C@@]12CCN(C(=O)[C@@H]1[C@H]3COC[C@H]31)C2	1565543377	HDVOOGIXBZKGGA-RKWLLSJHSA-N	304.390	0.786	0	40	DCAB	
COc1ccc([C@@H](O)CNC(=O)C(=O)NC(C)(C)C)cc1OC	211089007	KVSVOMVILFMDBG-NSHDSACASA-N	324.377	0.768	0	40	DCAB	
CNC(=O)CN1CCC[C@H](C(=O)N2CCC(F)(F)CC2)C1	2298104152	JBZNUGVONHYSSD-NSHDSACASA-N	303.353	0.702	0	40	DCAB	
CCN1C(=O)C[C@H](N(C)Cc2ccc(C(=O)NC)cc2)C1=O	30518020	AIPSNDHBZWNCJZ-ZDUSSCGKSA-N	303.362	0.625	0	40	DCAB	
Cn1ccc(C(=O)N2CCN(c3nccs3)CC2)cc1=O	30584057	VTPFTAPKHCRQKZ-UHFFFAOYSA-N	304.375	0.804	0	40	DCAB	
COc1cc(C(=O)N[C@@H]2CCCCNC2=O)cc2c1OCCO2	40521583	PAWVZHAGRXGLRX-LLVKDONJSA-N	320.345	0.865	0	40	DCAB	
O=C(Cn1cnnn1)N1CCC[C@H]1c1ccc2c(c1)OCCO2	52917912	XQKFFYWZERCXLB-LBPRGKRZSA-N	315.333	0.808	0	40	DCAB	
COc1ccc(S(=O)(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1	4505312	YFFJPXLKPZODIB-SNVBAGLBSA-N	319.404	0.503	0	40	DCAB	
CC1(C)O[C@H]2[C@H](CO)O[C@H](n3cnc4c(=S)[nH]cnc43)[C@@H]2O1	4538848	HXZCOKXEDYVENB-CCQAIOMUSA-N	324.362	0.899	0	40	DCAB	
CC1(C)Cn2c(nc(=O)c3c2NC(=O)[C@@]3(O)C(F)(F)F)S1	4745725	AEUVBEZASWOHMD-SNVBAGLBSA-N	321.280	0.830	0	40	DCAB	
C[C@H](Sc1nc2ccccc2c(=O)n1CCCO)C(N)=O	5040377	YLPGMJZNKCXGOW-VIFPVBQESA-N	307.375	0.745	0	40	DCAB	
O=C(O[C@@H]1CCOC1=O)c1cccnc1S[C@@H]1CCOC1=O	6012548	CUZYBWCXMIFJOX-NXEZZACHSA-N	323.326	0.962	0	40	DCAB	
NC(=O)[C@@H]1CCCN(C(=O)COC(=O)COc2ccccc2)C1	7895919	XRQKOVPCQDKULM-GFCCVEGCSA-N	320.345	0.333	0	40	DCAB	
COCCNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(C)cc1	9227673	VYQGHFQJSOPNJU-LLVKDONJSA-N	300.380	0.424	0	40	DCAB	
CCC1(CC)NC(=O)N(CC(=O)NC(=O)NC2CCCC2)C1=O	9365540	SZHSHTKLSUKANN-UHFFFAOYSA-N	324.381	0.865	0	40	DCAB	
Cn1cccc1C(=O)NC(=O)CSc1nnnn1C(C)(C)C	9691238	KIDJUXLOWXRPSW-UHFFFAOYSA-N	322.394	0.815	0	40	DCAB	
Cn1c(=O)c2cc(C(=O)NCc3ccco3)sc2n(C)c1=O	12422728	RKIVOQYVIYNYSV-UHFFFAOYSA-N	319.342	0.822	0	40	DCAB	
Cc1ccnc2nc(C(=O)Nc3cccc(-n4cnnn4)c3)nn12	13018872	XHZKOFCOICBDNX-UHFFFAOYSA-N	321.304	0.661	0	40	DCAB	
NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(C(=O)O)cs1	13269904	HMJBXGSALOSJQA-ZETCQYMHSA-N	304.349	0.085	0	40	DCAB	
Cn1c(=O)c2[nH]c(SCc3cccnc3)nc2n(C)c1=O	13284052	JZTXBACGCYDTBK-UHFFFAOYSA-N	303.347	0.648	0	40	DCAB	
O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)NC[C@@H]1CCCO1	14171773	TXJCYEIIJFAOEZ-RWMBFGLXSA-N	308.378	0.847	0	40	DCAB	
C[C@@H]1CN(CC(=O)NCC(=O)Nc2ccc(F)cc2)CCO1	24014331	FVCHUTONTYTFNP-LLVKDONJSA-N	309.341	0.601	0	40	DCAB	
C[C@@H](NC(N)=O)C(=O)NCc1ccccc1Cn1cccn1	25406480	PQYGFEFNJIPQKP-LLVKDONJSA-N	301.350	0.604	0	40	DCAB	
Cn1c(CN2CC2)c(C(=O)c2ccc(F)cc2)c(=O)n(C)c1=O	36359590	QVTANZLIJUZGHM-UHFFFAOYSA-N	317.320	0.270	0	40	DCAB	
CS(=O)(=O)NC1CCN([C@H](C(N)=O)c2ccccc2)CC1	40484993	CBLQVZWAUJEPQY-ZDUSSCGKSA-N	311.407	0.227	0	40	DCAB	
COC(=O)c1cc(S(N)(=O)=O)ccc1N1CCO[C@@H](C)C1	42632623	OYQWRNXVNXNVMG-VIFPVBQESA-N	314.363	0.346	0	40	DCAB	
O=C(Nc1ccc(-n2cncn2)nc1)N[C@H]1CCCCNC1=O	45666238	RJZMKHJRCCJBNC-NSHDSACASA-N	315.337	0.453	0	40	DCAB	
CS(=O)(=O)NCCCNC(=O)C1=Cc2ccccc2OC1	48326611	SICKWCYHAYTOTM-UHFFFAOYSA-N	310.375	0.518	0	40	DCAB	
Cc1noc(CN2CCCC[C@H]2CCNS(C)(=O)=O)n1	48580593	ZSESVWKRTCAEPR-NSHDSACASA-N	302.400	0.672	0	40	DCAB	
C[C@@H](N)[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(N)=O)cc1	63194027	OBXRXRYZEQJKMO-MFKMUULPSA-N	311.407	0.676	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)NCc2ccc(O)cc2)o1	65457031	HUJSUWMLUUREIY-UHFFFAOYSA-N	310.331	0.823	0	40	DCAB	
Cc1nnc(NC(=O)CN2CCC[C@H]2Cn2cncn2)s1	69819615	LJWAUUQCQPYCOI-JTQLQIEISA-N	307.383	0.541	0	40	DCAB	
CN1C(=O)CO[C@@H](C(=O)N2CCOCC2)[C@@H]1c1cccc(F)c1	72241697	LZZIJJSRWFKBKG-LSDHHAIUSA-N	322.336	0.583	0	40	DCAB	
O=C([C@@H]1CCCN(S(=O)(=O)c2cn[nH]c2)C1)N1CCCC1	72368749	JAHLHOYYOJURAI-LLVKDONJSA-N	312.395	0.433	0	40	DCAB	
Cc1noc(CCCC(=O)N2CCN([C@H]3CCC[C@@H]3O)CC2)n1	84286670	JIIUNZJPVDXSLH-KBPBESRZSA-N	322.409	0.758	0	40	DCAB	
Cc1nnsc1C(=O)N1CCN(C[C@@H](O)c2ccco2)CC1	85436772	RALATFUNCNAQLO-LLVKDONJSA-N	322.390	0.931	0	40	DCAB	
C[C@H]1CCCCN1[C@@H](C)CNS(=O)(=O)N1CCOCC1	89929747	YHEABSAPVWVBMY-STQMWFEESA-N	305.444	0.416	0	40	DCAB	
C[C@H]1NC(=O)CN(C2CCN(C(=O)OC(C)(C)C)CC2)C1=O	91690253	OICYMIYSEBPFBH-SNVBAGLBSA-N	311.382	0.733	0	40	DCAB	
O=C([C@@H]1COC[C@H]2CN(CCN3CCCC3)C[C@@H]12)N1CCCO1	96064500	ZGTNLNMCAHIGKT-BZUAXINKSA-N	323.437	0.441	0	40	DCAB	
COc1ccccc1CNC(=O)c1ccc(-n2cncn2)nn1	96097838	ZEKWGMDWSGDOQT-UHFFFAOYSA-N	310.317	0.996	0	40	DCAB	
CN1C[C@H](C(=O)O)CN2CCN(Cc3ccccc3)C[C@@H]2C1	96184900	NPTSVSYMNJMIAH-HOTGVXAUSA-N	303.406	0.819	0	40	DCAB	
CS(=O)(=O)N1CCOC[C@H]1c1nccc(N2CCCC2)n1	96219061	KGFJZRXLFUJIMZ-NSHDSACASA-N	312.395	0.410	0	40	DCAB	
COCCN(CC(=O)N(C)C)c1ncc(Br)cn1	96447426	JCTKDDQTTXMNNE-UHFFFAOYSA-N	317.187	0.780	0	40	DCAB	
CCCNS(=O)(=O)c1ccc(NCCCO)c(C(=O)O)c1	217542696	SPZSHIQPJFWCSP-UHFFFAOYSA-N	316.379	0.867	0	40	DCAB	
CC(C)c1ncc(C2=NO[C@H](C(=O)N3CCOCC3)C2)cn1	226078831	MPEKJQKXXWEKFY-ZDUSSCGKSA-N	304.350	0.952	0	40	DCAB	
CC[C@H](NC(=O)N1CC[C@@H](S(C)(=O)=O)C1)[C@@H]1CCCO1	252484493	FXPRTJCARURRPN-WOPDTQHZSA-N	304.412	0.773	0	40	DCAB	
CO[C@H](C)CS(=O)(=O)Nc1ccc(N2CCNC2=O)cc1	252511326	ZYODJWBJLZCTMR-SNVBAGLBSA-N	313.379	0.993	0	40	DCAB	
O=C(CCCn1ccnc1)N[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O	257223130	DVZNVYPTKNRXOA-IIAWOOMASA-N	322.409	0.004	0	40	DCAB	
CC(C)N1CCN(C(=O)c2cccc(N(C)C)c2)C[C@H]1C(N)=O	257256452	KLOIGMRERMQYNA-HNNXBMFYSA-N	318.421	0.773	0	40	DCAB	
CCc1noc(C)c1C(=O)N1CC[C@H]2OCC(=O)N(C)[C@H]2C1	257262864	LNHLJHDMODADBO-NWDGAFQWSA-N	307.350	0.617	0	40	DCAB	
O=C(Cc1ccccc1F)N1CC[C@@](O)(CN2CCOCC2)C1	257336184	YNMGQFKONIFUMI-QGZVFWFLSA-N	322.380	0.664	0	40	DCAB	
O=C(Cc1ccccn1)N1CCn2c(Cn3cncn3)cnc2C1	306139188	SRSNCOIWBZRQGP-UHFFFAOYSA-N	323.360	0.503	0	40	DCAB	
Cc1cnc(CNC(=O)Cc2cn3c(n2)[C@@H](C)N(C)CC3)cn1	306143245	XXAFYZCMGTWPSN-GFCCVEGCSA-N	314.393	0.847	0	40	DCAB	
CC(C)CC(=O)N[C@@H](CC(N)=O)C(=O)N1CCS[C@@H](C)C1	390835433	GWBHOMGPKMYLCZ-QWRGUYRKSA-N	315.439	0.357	0	40	DCAB	
CS(=O)(=O)N1CCCc2cc(NC3=CC(=O)NC3)ccc21	524732351	RXDOAPBNVYKUHD-UHFFFAOYSA-N	307.375	0.824	0	40	DCAB	
CN(C(=O)CCOc1ccccc1)[C@@H]1CC[C@@H](C(N)=O)[C@@H]1O	585280203	CHHSLKWLMHCPDN-NFAWXSAZSA-N	306.362	0.539	0	40	DCAB	
O=C(NCC[C@@H]1CSCCN1)C1=NOC2(CCNCC2)C1	1548566522	WZSCTSGOQBCHFT-LLVKDONJSA-N	312.439	0.096	0	40	DCAB	
O=C(C[C@@H]1SC[C@@H](C(=O)O)NC1=O)NCc1ccccc1	818408	VLPIZFYSXRGAQN-QWRGUYRKSA-N	308.359	0.378	0	40	DCAB	
CC1=C(C(N)=O)[C@@H](c2ccccc2)N2NC(CCCO)=NC2=N1	1795259	LFXLZAQQWTZYFV-CQSZACIVSA-N	313.361	0.848	0	40	DCAB	
CC(=O)N(CCO)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3	4231169	FYYUPSSBPJIRKG-UHFFFAOYSA-N	318.329	0.640	0	40	DCAB	
O=C(COC(=O)C[C@H]1CCS(=O)(=O)C1)Nc1ccccc1	4392829	ZGGDICLBPRAQLS-LLVKDONJSA-N	311.359	0.993	0	40	DCAB	
CC1(C)NC(=O)N(CC(=O)N2CCc3ccccc3C2)C1=O	4516799	IOCZWCUYLRVYLV-UHFFFAOYSA-N	301.346	0.902	0	40	DCAB	
NNc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1	4775351	MMIUOCAZKIWRSE-UHFFFAOYSA-N	306.347	0.673	0	40	DCAB	
CCCNS(=O)(=O)CCNC(=O)c1ccc(OC)cc1	4940956	BKOJJVUBGAABJK-UHFFFAOYSA-N	300.380	0.754	0	40	DCAB	
NS(=O)(=O)c1ccc(CCNc2ncnc3[nH]cnc23)cc1	4963925	HNTKMTOFOQSLQA-UHFFFAOYSA-N	318.362	0.655	0	40	DCAB	
COC(=O)C1=C(C(=O)OC)[C@@H]2C=C[C@H]1[C@]1(C)N(C)C(=O)[C@]21C	5179793	JSCJQEOATXLSMP-HAHWHCPGSA-N	305.330	0.682	0	40	DCAB	
CCOC(=O)Cc1csc(SCC(=O)NC(N)=O)n1	6154534	YSJVFGVCKZAVDP-UHFFFAOYSA-N	303.365	0.536	0	40	DCAB	
C[C@H](NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)C1CC1	8155564	RFHLQTSATKTCTF-VIFPVBQESA-N	308.359	0.746	0	40	DCAB	
O=C(NCCc1c[nH]cn1)[C@H]1CCCN(c2ncccn2)C1	9421450	KPZUGSJZWPTSGU-LBPRGKRZSA-N	300.366	0.775	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccn(-c2ccc(F)cc2)n1	31613352	ZHYKTEJPSNKLHK-LLVKDONJSA-N	323.349	0.928	0	40	DCAB	
CCn1ncc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)c1C(N)=O	36610984	BXBPAUOXWJHYNP-BDAKNGLRSA-N	306.322	0.607	0	40	DCAB	
O=C(NC[C@@H]1CCS(=O)(=O)C1)c1cn(-c2ccccc2)nn1	40508817	XQOCGCKTFNUTSM-NSHDSACASA-N	320.374	0.432	0	40	DCAB	
O=C(NCCCn1cncn1)c1cccnc1N1CCOCC1	41862753	QYIJXCJELNOVSX-UHFFFAOYSA-N	316.365	0.330	0	40	DCAB	
COCCn1nc(C(=O)NC[C@@H]2CCN(C3CC3)C2)ccc1=O	44934313	PFAKKXXQXJQGCF-LBPRGKRZSA-N	320.393	0.104	0	40	DCAB	
CC(C)N1C[C@H](C(=O)NCCN2C[C@@H](C)O[C@H](C)C2)CC1=O	46194777	FTJRBIRWJFGBDZ-MGPQQGTHSA-N	311.426	0.469	0	40	DCAB	
COc1ccnc(N2CCN(C(=O)c3ccc[nH]c3=O)CC2)n1	47694076	KPWLGVVMSRLOKF-UHFFFAOYSA-N	315.333	0.136	0	40	DCAB	
O=C1CN(C(=O)CN2CCCc3cc(F)cc(F)c32)CCN1	48368754	KQQPNEVSGZNGQS-UHFFFAOYSA-N	309.316	0.676	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CCN(C[C@@H]2CCCCO2)CC1	54993069	UGZPXOIGVCNMRT-AWEZNQCLSA-N	319.471	0.760	0	40	DCAB	
C[C@H](CN1CCOCC1)NC(=O)Cc1cn2ccsc2n1	60671111	PIDMBFSEXQKCQU-LLVKDONJSA-N	308.407	0.775	0	40	DCAB	
CN1CCO[C@H](CNCC(=O)NCC2(c3ccccc3)CC2)C1	69628746	BRPRXZHGKWNCGN-MRXNPFEDSA-N	317.433	0.755	0	40	DCAB	
O[C@H](CN[C@H]1CCc2ncnn2C1)COCc1ccccc1	69875312	UIGORRLNQJHNBJ-LSDHHAIUSA-N	302.378	0.760	0	40	DCAB	
Cc1ccc2oc(=O)n(CN(C)[C@H]3CCS(=O)(=O)C3)c2c1	71817262	XWWQDBDVPQSJLO-NSHDSACASA-N	310.375	0.979	0	40	DCAB	
CC(C)n1nccc1NC(=O)CN1CCN(C[C@@H](C)O)[C@@H](C)C1	71864434	AAUQDUXGJIUYRA-UONOGXRCSA-N	323.441	0.789	0	40	DCAB	
CC(=O)N1CSC[C@H]1C(=O)N1CCC[C@@H](n2ccnc2)C1	72254954	JOEVSTOFWPLYLG-OLZOCXBDSA-N	308.407	0.968	0	40	DCAB	
O=C(c1cnccn1)N1CCOC[C@H](Oc2cccnc2)C1	77265732	ATSPPOSTUBVZNH-CYBMUJFWSA-N	300.318	0.792	0	40	DCAB	biogenic,in-vitro
NS(=O)(=O)NCCNC(=O)c1ccc(C(F)(F)F)cc1	78884457	YUBLBGHUYUPDLK-UHFFFAOYSA-N	311.285	0.228	0	40	DCAB	
O=C(CCCn1cncn1)N1CCN([C@H]2CCC[C@@H]2O)CC1	84618653	AXVGLTPNHJIJKU-KBPBESRZSA-N	307.398	0.116	0	40	DCAB	
CN(C(=O)CN1CCCN(CC(=O)N(C)C2CC2)CC1)C1CC1	89334649	LXZHMZYNSMNWDD-UHFFFAOYSA-N	322.453	0.236	0	40	DCAB	
c1ccc(CN2CCO[C@@H]3CN(CCn4cncn4)C[C@@H]32)cc1	89835005	UWYDCLQLZWCBLW-DLBZAZTESA-N	313.405	0.863	0	40	DCAB	
CN1CCO[C@H](CN(C(=O)[C@@H]2CCCO2)c2nccs2)C1	95402113	VVJPWRNMYJPYQS-RYUDHWBXSA-N	311.407	0.986	0	40	DCAB	
NC(=O)CN1CCC(N[C@@H]2CC[C@@H]3SCCS[C@@H]32)CC1	95460385	NPPYAUDXRWWYCI-MBNYWOFBSA-N	315.508	0.905	0	40	DCAB	
CCN1CCC[C@@H]1CNC(=O)C1(n2cnnn2)CCCCC1	95476414	RGEWARDOQTUXRK-CYBMUJFWSA-N	306.414	0.933	0	40	DCAB	
Cc1nc(C[C@H]2CCCN(CCN3C(=O)CCC3=O)C2)no1	95958189	BCAYOYMFQAFAIT-GFCCVEGCSA-N	306.366	0.782	0	40	DCAB	
COCCC(=O)N1CCC[C@@H](S(=O)(=O)NC2CCCC2)C1	96005274	LKFJHGMABUWPJW-CYBMUJFWSA-N	318.439	0.876	0	40	DCAB	
CCN1C[C@@]2(CC1=O)CN(CC1CC1)CCN(C(=O)N(C)C)C2	96036236	BOGAZACDONXBEE-QGZVFWFLSA-N	322.453	0.934	0	40	DCAB	
COC[C@H]1c2nnn(C)c2CCN1C(=O)Cc1ccccn1	96045260	MQLUNOANLAFJLA-ZDUSSCGKSA-N	301.350	0.525	0	40	DCAB	
CC(C)NC(=O)N1CCN(C(=O)C(C)C)C[C@@]2(CNC(=O)C2)C1	96143385	RSUIQIHLNZEFEH-MRXNPFEDSA-N	324.425	0.411	0	40	DCAB	
O=C(NC1CC1)N1CCc2ncc(Cn3cncn3)n2CC1	96197013	QATPWVASBVOZSC-UHFFFAOYSA-N	301.354	0.253	0	40	DCAB	
Cc1cnc(C(=O)N2CC[C@]3(C[C@H]3C(=O)NC3CC3)C2)cn1	96227608	JMCHXQUDXPOXCL-LRDDRELGSA-N	300.362	0.916	0	40	DCAB	
CC/C=C(\C)C(=O)NCCS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1	96309198	LIOGAVCBSWZRKP-WXYBXBMJSA-N	318.439	0.898	0	40	DCAB	
CC(=O)NCC(=O)N1CCC2(CC(Nc3ncccn3)C2)C1	108527602	VEUBEQOQFHUIRG-UHFFFAOYSA-N	303.366	0.406	0	40	DCAB	
COc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(CO)C(=O)O)cc1	218074105	SUFHVOPXKWEQEE-GVXVVHGQSA-N	300.332	0.269	0	40	DCAB	
COc1ccc(S(=O)(=O)N(C)C)cc1N1C(=O)CCC1=O	224028036	DKYLXDYIJBEWRF-UHFFFAOYSA-N	312.347	0.599	0	40	DCAB	
COc1cncc(O[C@@H]2CCN(C(=O)N3CCOCC3)C2)n1	225396331	FDMJTZSTMKUIMP-LLVKDONJSA-N	308.338	0.391	0	40	DCAB	
Cc1ccccc1CNC(=O)C(=O)NCCN1CCOCC1	244332379	XOTDTJLWKSVCRS-UHFFFAOYSA-N	305.378	0.060	0	40	DCAB	
CC(=O)N1CC[C@H](Cc2nccnc2C(=O)N2CCOCC2)C1	257271152	MXCBQDPLUGSPPP-CYBMUJFWSA-N	318.377	0.360	0	40	DCAB	
CN(C(=O)c1ccncn1)[C@@H]1CCC[C@@H](N2CCCC2)[C@@H]1O	257279520	OGZWKNUPWJMLRB-RBSFLKMASA-N	304.394	0.926	0	40	DCAB	
CCn1cc(C(=O)N2CCO[C@@H](c3cc(O)nc(C)n3)C2)cn1	257306225	STJNKECPTGBYQM-CYBMUJFWSA-N	317.349	0.921	0	40	DCAB	
CNc1cc(C)nc([C@H]2COCCN2C(=O)c2c[nH]cn2)n1	257341429	ZKGUYSJDCYRVCF-LLVKDONJSA-N	302.338	0.764	0	40	DCAB	
O=S1(=O)C[C@@H](O)[C@@H](NCCNCc2cccc(Cl)c2)C1	575421408	QKOUQXKPYZDAAX-QWHCGFSZSA-N	318.826	0.177	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CN(Cc2cccnc2)Cc2ccnn21	585112220	NBBITGNJJLCVGI-CQSZACIVSA-N	321.406	0.384	0	40	DCAB	
CNC(=O)C[C@H]1CN(C(=O)/C=C/c2csc(C)n2)C[C@@H]1O	585289010	CAGIYFMCBTVHHK-BMPPAVAUSA-N	309.391	0.420	0	40	DCAB	
O=C(NC[C@@H]1COC[C@@H](O)[C@H]1O)c1ccc2ccccc2c1	643585120	KAJFFHSSMPIXKZ-OAGGEKHMSA-N	301.342	0.938	0	40	DCAB	
COCCn1cc2c(n1)[C@H](CNC(=O)c1cc[nH]n1)OCC2	1565543472	PDZKDVFSDHKTLZ-LBPRGKRZSA-N	305.338	0.296	0	40	DCAB	
CCNC(=O)N1C[C@@H]2CN(c3ncnc4c3ncn4C)C[C@@H]2C1	1888869958	UTNGGIORILFYBZ-PHIMTYICSA-N	315.381	0.461	0	40	DCAB	
CCCC(=O)NC(=S)Nc1ccc(S(N)(=O)=O)cc1	502937	SJWONDSNAZOMQK-UHFFFAOYSA-N	301.393	0.947	0	40	DCAB	
Cc1ccc2c(c1)cc(C(=O)N[C@@H](C)C(=O)NCC(=O)O)n2C	4000422	ZPZPWAHCRURRQD-JTQLQIEISA-N	317.345	0.806	0	40	DCAB	biogenic
CC1CCN(C(=O)N2CCN(S(=O)(=O)N(C)C)CC2)CC1	4988292	AKRMEPSILJQCLH-UHFFFAOYSA-N	318.443	0.262	0	40	DCAB	
COc1ccc([C@H]2C=C(C(=O)O)Nc3nnnn32)c(OC)c1	4998554	QLYPCKLJWYLYLU-SNVBAGLBSA-N	303.278	0.674	0	40	DCAB	
OCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@H](O)C=C[C@@H]3[C@@H]1C5	5495697	DQDFAEOEIHIMTM-GYXFDVGMSA-N	301.342	0.518	0	40	DCAB	
CN(Cc1nnc2n1CCC2)C(=O)c1n[nH]c(=O)c2ccccc12	11120739	QTUMLIIQFRGVGG-UHFFFAOYSA-N	324.344	0.733	0	40	DCAB	
CCCCNC(=O)C(=O)NC[C@@H](O)COc1ccc(C)cc1	12892836	YPCVYEOZOXMVJT-CYBMUJFWSA-N	308.378	0.767	0	40	DCAB	
O=C(CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)NC(=O)NC1CCCC1	12923859	UPLLCKDPPKREPJ-VXGBXAGGSA-N	321.377	0.930	0	40	DCAB	
O=C(Cn1c(=O)[nH]c2ccccc2c1=O)Nc1nccs1	13551956	RUOVBJKQQKNBRE-UHFFFAOYSA-N	302.315	0.785	0	40	DCAB	
Cc1cc(=O)n2nc(CN3CCC(C(N)=O)CC3)sc2n1	21670861	VKAPKZMCRYTNFA-UHFFFAOYSA-N	307.379	0.157	0	40	DCAB	
COCCn1nc(C(=O)Nc2c(C)nn(C)c2C)ccc1=O	22838260	QHIRHENQTKHAEK-UHFFFAOYSA-N	305.338	0.492	0	40	DCAB	
CNC(=O)COc1ccc(S(=O)(=O)N(C)C)cc1Cl	28207826	SGZNXBHQMHXUAP-UHFFFAOYSA-N	306.771	0.715	0	40	DCAB	
CNC(=O)c1ccc(S(=O)(=O)N[C@@H](C)[C@@H]2CCCO2)cc1	28327780	LZMYRHLJZDRNBW-GWCFXTLKSA-N	312.391	0.892	0	40	DCAB	
CCOC(=O)c1ccc(N2CCC[C@@H](S(N)(=O)=O)C2)nc1	32923528	WSTVYZKSNBRYRR-LLVKDONJSA-N	313.379	0.516	0	40	DCAB	
COCCNC(=O)CC[C@H]1NC(=O)c2ccccc2N=C1O	36594112	OYKJXALJBRGNPX-GFCCVEGCSA-N	305.334	0.929	0	40	DCAB	
COc1ccccc1S(=O)(=O)NCCCn1ncccc1=O	38517435	JHKVYBRZQSNZCC-UHFFFAOYSA-N	323.374	0.621	0	40	DCAB	
Cc1cc(NC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)no1	40475721	HSIBWZNRXLRWHH-UHFFFAOYSA-N	308.319	0.419	0	40	DCAB	
O=C(NCc1nnc2n1CCC2)[C@@H]1COc2ccccc2O1	40481211	ICWHUFUQZMQCKH-LBPRGKRZSA-N	300.318	0.681	0	40	DCAB	
NC(=O)c1ccc(S(=O)(=O)N(C[C@H]2CCOC2)C2CC2)cc1	40525013	CCOLFBWNDRIKGL-LLVKDONJSA-N	324.402	0.975	0	40	DCAB	
O=C(NC[C@@H]1CCS(=O)(=O)C1)c1cnn(-c2ccccc2)n1	44457075	MHJMPZWIAXJXKY-NSHDSACASA-N	320.374	0.432	0	40	DCAB	
Cc1nccn1-c1cc(CNC(=O)[C@H](C)S(C)(=O)=O)ccn1	48238921	BYXOAWLAKSAGAZ-JTQLQIEISA-N	322.390	0.625	0	40	DCAB	
COCCn1c(S[C@@H](C)C(=O)NC(N)=O)nc(C)c1C	48411578	YGGMAEPPLQOQCN-VIFPVBQESA-N	300.384	0.822	0	40	DCAB	
CC[C@@H](C)NC(=O)c1ccc(CNC(=O)Cn2cnnn2)cc1	48911659	MAOFFJHDAWTGQU-LLVKDONJSA-N	316.365	0.518	0	40	DCAB	
O=C(O)CC[C@H]1CCCCN1C(=O)CN1CSCC1=O	50921868	UMYYXQYITKADBT-SNVBAGLBSA-N	300.380	0.765	0	40	DCAB	
NC(=O)[C@H]1CC(C(=O)N2CCSCC2)=NN1c1ccccc1	53818570	FURKPOGJTPQARA-CYBMUJFWSA-N	318.402	0.682	0	40	DCAB	
Nc1nccnc1C(=O)N1CCN(Cc2cscn2)CC1	55435496	OTWJDPUJPOSHPA-UHFFFAOYSA-N	304.379	0.473	0	40	DCAB	
NC(=O)[C@H](c1ccc(F)cc1)N1CCO[C@H](Cn2cccn2)C1	69418045	QZKUPCCPCJJQFE-GJZGRUSLSA-N	318.352	0.950	0	40	DCAB	
Nc1cc2c(nn1)CCN(C(=O)c1cn(-c3ccccc3)nn1)C2	75129016	BWAQLFLYCWIPGI-UHFFFAOYSA-N	321.344	0.838	0	40	DCAB	
CCc1cnc(CN(C)[C@H]2CCN(CCS(C)(=O)=O)C2)o1	76047789	IIZQANAPPNVNKG-LBPRGKRZSA-N	315.439	0.788	0	40	DCAB	
CC(=O)Nc1nc(CN2CCc3nn(C)c(=O)cc3C2)cs1	78623234	FBZNXCRJWPYHSS-UHFFFAOYSA-N	319.390	0.754	0	40	DCAB	
Cc1cc(C)n(-c2cncc(NCCNS(C)(=O)=O)n2)n1	78979678	ZNCILKYPXLTHCJ-UHFFFAOYSA-N	310.383	0.240	0	40	DCAB	
O=C(N[C@H]1CC(=O)N(C2CC2)C1)N[C@H]1c2ccccc2C[C@H]1O	79050501	QICLRHBCMWHHML-PEYYIBSZSA-N	315.373	0.707	0	40	DCAB	
CN(C)c1ccccc1N(C)CC(=O)N[C@H]1CCCCNC1=O	95977675	QTFXLVWMMKOJAS-ZDUSSCGKSA-N	318.421	0.974	0	40	DCAB	
COc1ccc(CCN2C(=O)C[C@H](N3CCOCC3)C2=O)cc1	96902012	QRTKTQKGVNZUCE-HNNXBMFYSA-N	318.373	0.697	0	40	DCAB	
O=C(CN[C@@H]1CCc2ncnn2C1)N1CCO[C@@H]2CCCC[C@H]21	106781848	IVUPHMJIGQIGRA-MGPQQGTHSA-N	319.409	0.353	0	40	DCAB	
CCOCC(=O)N1CCC2(CC1)CC(NS(C)(=O)=O)C2	108527642	NWKYMTZXZYJTPV-UHFFFAOYSA-N	304.412	0.343	0	40	DCAB	
NC(=O)[C@@H]1CCCN([C@H]2CC(=O)N(c3ccccc3)C2=O)C1	239347224	MLZJDHFHGJFLBQ-YPMHNXCESA-N	301.346	0.516	0	40	DCAB	
CS(=O)(=O)NCC[C@H]1CN(Cc2ccoc2)Cc2cncn21	247542247	SMZZGRMKHCIBJQ-ZDUSSCGKSA-N	324.406	0.972	0	40	DCAB	
CN(C)C[C@@H]1CC[C@@]2(COCCN(C(=O)c3cccn3C)C2)O1	248129761	PXYUDLQUTHLORH-WMLDXEAASA-N	321.421	0.977	0	40	DCAB	
CC(C)(C(=O)N1CC[C@@](O)(CN2CCCC2)C1)n1cncn1	257203635	AQXYLSHIEYCNOO-OAHLLOKOSA-N	307.398	0.072	0	40	DCAB	
C[C@@H](NC(=O)c1ccsc1)C(=O)N1CCS(=O)(=O)CC1	264197131	TUGFUNYINXYXCU-SECBINFHSA-N	316.404	0.123	0	40	DCAB	
CNC(=O)c1ccn([C@@H]2CCCN(Cc3cn(C)nn3)C2)n1	328941658	IEPQUYCSWMBRFS-GFCCVEGCSA-N	303.370	0.208	0	40	DCAB	
CN(C)CCn1ccc(NC(=O)c2ccc(C(=O)O)cc2)n1	567110629	QBYQCINZQYDZBM-UHFFFAOYSA-N	302.334	1.395	0	40	DCAB	
CCc1ccccc1S(=O)(=O)N1CCn2nnc(CO)c2C1	585139899	HOHQCMJGHDERJA-UHFFFAOYSA-N	322.390	0.537	0	40	DCAB	
Cc1sc2ncn([C@H]3CCN(CC(=O)O)C3=O)c(=O)c2c1C	663219539	PBULLCHDBPOHTB-VIFPVBQESA-N	321.358	0.933	0	40	DCAB	
CC(C)n1ccc(CC(=O)N[C@H]2CCCN(CC(N)=O)C2)n1	1008015897	OLKBFQHELZLPDH-ZDUSSCGKSA-N	307.398	0.072	0	40	DCAB	
COc1nc(OC)nc(N2CC(N3C[C@H]4CCC[C@@H]4C3)C2)n1	1889085911	PKEDZFHFEJYKJF-GHMZBOCLSA-N	305.382	0.809	0	40	DCAB	
COCCN1CC[C@]2(CCCN(C(=O)c3cc[nH]n3)CC2)C1=O	2055784326	GIUKRHWYPLYNOU-MRXNPFEDSA-N	320.393	0.901	0	40	DCAB	
Cc1nnc(CN2CCN(c3ccc(N(C)C)nn3)CC2)o1	2087124889	YWTNPVJBKZPGJM-UHFFFAOYSA-N	303.370	0.556	0	40	DCAB	
C[C@H](CN1CCOCC1)NC(=O)NCc1ccc2c(c1)OCO2	47575845	BTODALMHKUWESX-GFCCVEGCSA-N	321.377	0.935	0	40	DCAB	
CNC(=O)[C@H]1CCCN1C(=O)NCc1ccc2c(c1)OCO2	78716669	IPLPRBWZVZJIMH-LLVKDONJSA-N	305.334	0.835	0	40	DCAB	
CN(C)S(=O)(=O)CCCN1CCn2c(nnc2C2CC2)C1	78788036	VKIMFGNMDIPCSX-UHFFFAOYSA-N	313.427	0.253	0	40	DCAB	
CCN1CCN(S(=O)(=O)c2cccc(C(=O)OC)c2)CC1	55404391	RZDAGLQBNLQYBH-UHFFFAOYSA-N	312.391	0.799	0	40	DCAB	
CNC(=O)NC(=O)CN1CCN(c2cccc(C)c2C)CC1	57449389	TWEVUONZJRGSHC-UHFFFAOYSA-N	304.394	0.881	0	40	DCAB	
CN(C)C(=O)N[C@H]1[C@@H]2CN(S(=O)(=O)c3cccs3)C[C@@H]21	107253848	VVXGEAHDBUOLNJ-JZYVYDRUSA-N	315.420	0.638	0	40	DCAB	
C[C@@]1(C2CC2)NC(=O)N(CC(=O)NCc2cccnc2)C1=O	28200468	DZHZAWWDVPBDTI-HNNXBMFYSA-N	302.334	0.418	0	40	DCAB	
O=C(NC[C@@H]([C@@H]1CCOC1)N1CCOCC1)Nc1ccccn1	45536674	BHWYUCRGXJFAEW-KGLIPLIRSA-N	320.393	0.940	0	40	DCAB	
O=S(=O)(N1CCOCC1)N1CCC(C2CCNCC2)CC1	12363398	JVSSKTPDZJHHIH-UHFFFAOYSA-N	317.455	0.275	0	40	DCAB	
CCOC(=O)CSCC1=C(C(=O)OCC)CNC(=O)N1	6934400	LCFHKSZQNRZJSS-UHFFFAOYSA-N	302.352	0.413	0	40	DCAB	
CC(=O)N1CCC[C@@H](C(=O)N2CCN(c3ccccn3)CC2)C1	71853816	UCWQJWMFSAAPHD-OAHLLOKOSA-N	316.405	0.989	0	40	DCAB	
C[C@H]1CC[C@H](C(N)=O)CN1C(=O)c1cnc2n(c1=O)CCS2	71830211	RDXCSXDXKKSYLL-IUCAKERBSA-N	322.390	0.075	0	40	DCAB	
C[C@@H](C(=O)N1CCCC[C@@H]1Cn1cccn1)N1CCOCC1	71865413	YIWPISJRTFORBK-LSDHHAIUSA-N	306.410	0.985	0	40	DCAB	
COC[C@H](C)NC(=O)COc1ccc(Cl)cc1C(N)=O	9647147	GNLGNBXADNBWGX-QMMMGPOBSA-N	300.742	0.969	0	40	DCAB	
CCN(CCCNc1nc(C)cc(OC)n1)S(C)(=O)=O	69664594	JOQQCTAWHUCZKR-UHFFFAOYSA-N	302.400	0.877	0	40	DCAB	
CCc1n[nH]c([C@H]2CN(C(=O)CCCn3cccn3)CCO2)n1	89289733	IQOFHJBAEQBRGY-GFCCVEGCSA-N	318.381	0.944	0	40	DCAB	
C[C@@H](CO)NC(=O)N[C@H]1CCCN(Cc2ccccc2)C1=O	89239301	VDBMUUBJKXDCQU-JSGCOSHPSA-N	305.378	0.858	0	40	DCAB	
C[C@H](O)CN1CCN(C(=O)c2ccc(-n3ccnc3)nc2)CC1	75602897	SITIEBBGDQFBMC-ZDUSSCGKSA-N	315.377	0.406	0	40	DCAB	
NC(=O)C1CCN(C(=O)COC(=O)CCc2ccsc2)CC1	24422045	DCDAZAGBPWZVDK-UHFFFAOYSA-N	324.402	0.948	0	40	DCAB	
CC(C)CNC(=O)CNC(=O)Cn1cnc2ccccc2c1=O	36369854	SODFUOTUCJOZDN-UHFFFAOYSA-N	316.361	0.285	0	40	DCAB	biogenic
CC[C@@H](C)OC(=O)C1=C(C)N[C@]2(O)c3ccccc3C(=O)[C@]12O	33927943	PVEWOSJNEVBRKX-TVNTUTRRSA-N	317.341	0.978	0	40	DCAB	
CCn1ncc(Cl)c1CNC(=O)c1nn(C)cc1C(=O)O	36615420	UVOQADCMKNJHKW-UHFFFAOYSA-N	311.729	0.918	0	40	DCAB	
CNc1ccc(C(=O)O)cc1S(=O)(=O)N[C@@H](C)COC	217696753	XJTOYCHPJUJJIF-QMMMGPOBSA-N	302.352	0.740	0	40	DCAB	
CNC(=O)c1cccc([C@@H]2CN(C(C)=O)CCN2C(C)=O)c1	72366550	CORSCMUEZJIDIF-HNNXBMFYSA-N	303.362	0.798	0	40	DCAB	
OC[C@H]1C[C@@H](NCc2ccc(OC(F)(F)F)cc2)[C@H](O)[C@@H]1O	225502936	UXDKQLZPANZOQB-JHEVNIALSA-N	321.295	0.777	0	40	DCAB	biogenic,in-vitro
C[C@H](CNC(=O)C1(O)Cc2ccccc2C1)CN1CCOCC1	81432361	KKSSMKCMGMRLQC-CQSZACIVSA-N	318.417	0.601	0	40	DCAB	
Cc1cc(-c2noc(CNC(=O)c3ccc[n+]([O-])c3)n2)no1	225813214	VJIAJAFEUXBOBW-UHFFFAOYSA-N	301.262	0.596	0	40	DCAB	
COc1nn(C)cc1C(=O)N1CC[C@H](Oc2cccnn2)C1	225413054	JCAYGCCHBGLBIQ-JTQLQIEISA-N	303.322	0.512	0	40	DCAB	
Cn1nnc2c1CCN(S(C)(=O)=O)[C@H]2COCC1CC1	96100109	AZCLANSEATVQSH-NSHDSACASA-N	300.384	0.101	0	40	DCAB	
O=C1CO[C@@H]2CCN(C(=O)c3ccc4[nH]cnc4c3)C[C@@H]2N1	257233660	GQDWHYHQQQDOQE-QWHCGFSZSA-N	300.318	0.292	0	40	DCAB	
CN(C)Cc1cnc([C@H]2CCN(C(=O)c3cnccn3)C2)[nH]1	257328078	XEAIYQAHSFOMHP-NSHDSACASA-N	300.366	0.891	0	40	DCAB	
CCS(=O)(=O)N(C)C[C@]1(O)CCCN(c2ccccn2)C1	257294875	QWBHHDPSALMIKN-CQSZACIVSA-N	313.423	0.694	0	40	DCAB	
Cn1cc(SCC(=O)N2CCN(c3ncccn3)CC2)cn1	257173588	RLJMUDNMUXQXGN-UHFFFAOYSA-N	318.406	0.651	0	40	DCAB	
O=C(N[C@@H]1CC[C@@H](O)[C@@H]1O)c1cccc(Br)c1O	257209227	BPMODUXNZKDZMD-FXPVBKGRSA-N	316.151	0.769	0	40	DCAB	
CCc1nnc(NC(=S)N[C@@]2(C)CCS(=O)(=O)C2)s1	575424171	STCXGSSVBUBHJW-JTQLQIEISA-N	320.465	0.964	0	40	DCAB	
O=C(NC[C@@H]1COC[C@@H](O)[C@H]1O)c1ccc2ccccc2n1	585286541	ZSXKNAVLZALXNV-DFBGVHRSSA-N	302.330	0.333	0	40	DCAB	
Cc1nn(CC(=O)Nc2ccc3c(c2)OCCO3)c(=O)n1C	585090232	AMKNCKDYCYOWKP-UHFFFAOYSA-N	304.306	0.300	0	40	DCAB	
Cc1cc2ccccc2n1CC(=O)N(C)[C@@H]1COC[C@@H](O)[C@H]1O	585285366	BNBWZRKMYUMWFP-INMHGKMJSA-N	318.373	0.529	0	40	DCAB	
O=C(CN1CCC[C@@H](NC(=O)C2CC2)C1)NCc1ccco1	1366887135	YKQFHZSQLVBOTB-CYBMUJFWSA-N	305.378	0.886	0	40	DCAB	
CC(C)(C)CC(=O)N[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(C2CC2)nn1	1549160521	GECUSECNIHDGLC-GZBFAFLISA-N	322.409	0.836	0	40	DCAB	
CCn1nccc1C(=O)N1CCO[C@@H](C(=O)N2CCCCC2)C1	19747175	YKGGNHINAAQNNA-CQSZACIVSA-N	320.393	0.757	0	40	DCAB	
Cc1nc(N2CC[C@@H](N(C)S(C)(=O)=O)C2)c2ccncc2n1	1888854209	JYHYQHLZBVAWNC-LLVKDONJSA-N	321.406	0.803	0	40	DCAB	
CN(CC(=O)Nc1cccc(F)c1)[C@@H]1CCS(=O)(=O)C1	7014690	ZTGSFQAGMYCMGC-GFCCVEGCSA-N	300.355	0.883	0	40	DCAB	
O=C(NC1CC1)C1=NOC2(CCN(C(=O)c3cc[nH]n3)CC2)C1	1565544950	UTNDLDMBJXLAQA-UHFFFAOYSA-N	317.349	0.439	0	40	DCAB	
COc1cc2c(cc1O)CCN(C[C@H](O)CNCCO)[C@@H]2C	1837056	ORRQVCLFTXFXAG-DGCLKSJQSA-N	310.394	0.263	0	40	DCAB	biogenic
Cc1nn(C)c(C)c1S(=O)(=O)NCC[C@@H]1CCCNC1	50253574	ADJGSMVBGJFTGX-LBPRGKRZSA-N	300.428	0.705	0	40	DCAB	
O=C(Cn1ccc(=O)[nH]c1=O)N1CCC[C@H]1c1cccs1	40477940	OTFWPLHOSWUHNW-JTQLQIEISA-N	305.359	0.962	0	40	DCAB	
CC(C)N(CC(N)=O)CC(=O)NCCN1CCc2ccccc21	51477088	NVNUZPGBBOHFIX-UHFFFAOYSA-N	318.421	0.361	0	40	DCAB	
CCS(=O)(=O)N1CCC(Nc2cc(Cl)nc(N)n2)CC1	32779229	SWLSBFMWGIIAKI-UHFFFAOYSA-N	319.818	0.938	0	40	DCAB	
Cn1c(=O)ccn(CC(=O)N2CCC[C@H]2c2ccncc2)c1=O	32954953	WGQCWMURJRKYFL-ZDUSSCGKSA-N	314.345	0.306	0	40	DCAB	
CCCCn1c(Br)nc2c(=O)n(C)c(=O)n(C)c21	22847906	DWTIGMPAXUPYRH-UHFFFAOYSA-N	315.171	0.996	0	40	DCAB	
CCNC(=O)NC(=O)[C@@H](C)Sc1nnnn1CC(C)C	24838214	LIQLWRLVOXPJGZ-MRVPVSSYSA-N	300.388	0.655	0	40	DCAB	
CC[C@@H](C)[C@H](NC(N)=O)C(=O)NCC(=O)OCc1ccccc1	25398490	AXRTXSLLBAMENN-RISCZKNCSA-N	321.377	0.929	0	40	DCAB	
NC(=O)[C@@H]1CCCN1C1CCN(C(=O)C2=COCCC2)CC1	107585123	WBMHDXAFOLBCGO-AWEZNQCLSA-N	307.394	0.621	0	40	DCAB	
CNC(=O)[C@H](C)Sc1nnnn1-c1cc(OC)ccc1OC	58342585	NVNAVTMZRGVVKZ-QMMMGPOBSA-N	323.378	0.906	0	40	DCAB	
CCS(=O)(=O)N1CC[C@]2(C[C@@H](Nc3ncccn3)CO2)C1	107226411	ODBJUUQISKZSRF-YPMHNXCESA-N	312.395	0.472	0	40	DCAB	
NS(=O)(=O)c1ccc(C(=O)OCCN2CCCC2=O)cc1	59351873	XULSVSXQIMSUGP-UHFFFAOYSA-N	312.347	0.113	0	40	DCAB	
COC(=O)C1=NN[C@H]2C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@@H]12	100639779	KNLOLCCCXCVSNW-GHMZBOCLSA-N	301.302	0.294	0	40	DCAB	
NC(=O)COC(=O)c1ccc(I)cc1	2622741	FUBWWMIIKFDGQL-UHFFFAOYSA-N	305.071	0.933	0	40	DCAB	
CCOC(=O)c1cn(CC)nc1S(=O)(=O)N1CCCC1	57478182	WXKTUZLSXOSHDY-UHFFFAOYSA-N	301.368	0.864	0	40	DCAB	
COC(=O)[C@]1(C)N[C@@H](c2ccc(F)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21	100419995	STPRPDBQGGFLRO-MEQWQQMJSA-N	320.320	0.633	0	40	DCAB	
CCCn1nc(C(=O)N2CCCC[C@H]2C(=O)NC)ccc1=O	48312902	ARJOKADOFXCPDG-LBPRGKRZSA-N	306.366	0.394	0	40	DCAB	
COc1ccc(N(CC(=O)N(C)C)S(C)(=O)=O)c(OC)c1	22273403	YGZPRUQXFTXAAX-UHFFFAOYSA-N	316.379	0.558	0	40	DCAB	
C[C@H]1CCCC[C@H]1NC(=O)C(=O)NCCCN1CCOCC1	170369951	ZQRQCQUEUBTEIZ-UONOGXRCSA-N	311.426	0.520	0	40	DCAB	
O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CC1	8705772	MQNXFRHOUZUTNT-UHFFFAOYSA-N	324.402	0.734	0	40	DCAB	
CNC(=O)CN1CCC(NC(=O)Nc2nnc(C)s2)CC1	89740820	BIIPRYBSEUAQOJ-UHFFFAOYSA-N	312.399	0.178	0	40	DCAB	
Cc1nc([C@H]2CN(C)CCO2)cc(N2CCC(C(N)=O)CC2)n1	72387182	WAYPVLRRLAAPON-CQSZACIVSA-N	319.409	0.490	0	40	DCAB	
Cc1cc(C)c(C(=O)NC[C@H](C)N2CCOC[C@@H]2C)c(=O)[nH]1	74369623	NGTRXITWUXEWEF-STQMWFEESA-N	307.394	0.831	0	40	DCAB	
O=C(NC[C@H](O)c1ccoc1)C(=O)Nc1ccc2c(c1)OCO2	75171950	XRNRPEYBQIQRNW-NSHDSACASA-N	318.285	0.797	0	40	DCAB	
CN1CCC(NC(=O)[C@@]2(C)Oc3ccccc3NC2=O)CC1	40808462	COJGVGKHTYBANB-MRXNPFEDSA-N	303.362	0.987	0	40	DCAB	
CCN1CCN([C@@H]2CCN(C(=O)[C@@H](N)c3ccccc3)C2)CC1	195554219	ADFRPVMCGVUQIV-SJORKVTESA-N	316.449	0.925	0	40	DCAB	
O=C(O)c1cc(=O)n(-c2ccc(Br)cc2)c(=O)[nH]1	222649256	UQJJXAPBZRIBOJ-UHFFFAOYSA-N	311.091	0.987	0	40	DCAB	
CC(C)C(=O)N1C[C@@H]2C[C@@H](O)CN2C2(C1)CN(C(=O)C(C)C)C2	514289283	KVKAVNLXAHBLLT-UONOGXRCSA-N	323.437	0.157	0	40	DCAB	biogenic,in-vitro
COCC(=O)N1CC[C@@]2(CCCN(C(=O)c3cnccn3)C2)C1	96047098	MDYAPEWRYCXZPG-INIZCTEOSA-N	318.377	0.578	0	40	DCAB	
COCCN1C[C@@H]2OCCN(c3ccnc(N(C)C)n3)[C@@H]2C1	96248883	WFMLAKFRWLQOGQ-OLZOCXBDSA-N	307.398	0.078	0	40	DCAB	
O=C1NC(=S)N=C(O)/C1=C\NNc1cccc([N+](=O)[O-])c1	95471029	IDYLBLUVMZNEGC-UHFFFAOYSA-N	307.291	0.766	0	40	DCAB	
O=C(C[C@@H]1OC[C@H]2CN(c3ncccn3)CC[C@@H]12)N1CCCO1	96216644	NYGQFHIYXHQOJX-MCIONIFRSA-N	318.377	0.872	0	40	DCAB	
O=C(CNS(=O)(=O)c1ccc(F)cc1)NCc1cccnc1	243808558	QPBXWRQSJZYRGF-UHFFFAOYSA-N	323.349	0.815	0	40	DCAB	
CS(=O)(=O)NC[C@H]1CN(Cc2cccnc2)Cc2ccnn21	585112215	NBBITGNJJLCVGI-AWEZNQCLSA-N	321.406	0.384	0	40	DCAB	
Cn1cc(/C=C/C(=O)N[C@@H]2CCC[C@@H](n3ccnc3)[C@@H]2O)cn1	585289384	FPGVHVBZWWUNQE-WEFZIGITSA-N	315.377	0.901	0	40	DCAB	
Cc1noc(CC(=O)N2C[C@H]3[C@@H](C2)n2cccc2C(=O)N3C)n1	585109893	IHUAPHKQFVJVKV-NWDGAFQWSA-N	315.333	0.260	0	40	DCAB	
Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(=O)n(C)c2)n1	69567195	WLHLDRNZXZCCQP-UHFFFAOYSA-N	314.345	0.799	0	40	DCAB	
Cn1cc(S(=O)(=O)NCC2(OCCO)CCCC2)cn1	888107032	PEXHLDNRFQBDDG-UHFFFAOYSA-N	303.384	0.020	0	40	DCAB	
CC(=O)N1CCCN(C(=O)Cc2c(C)nc(C)[nH]c2=O)CC1	56282655	DETJUHHQLOSJLS-UHFFFAOYSA-N	306.366	0.010	0	40	DCAB	
C[C@@H](C(=O)N1CCC[C@@H](CNS(C)(=O)=O)C1)n1cccn1	89420085	COXKRJHUSVJLAN-RYUDHWBXSA-N	314.411	0.232	0	40	DCAB	
O=C(COc1ccccc1F)N1CC(N2C(=O)CCC2=O)C1	206953213	CRNFNHZANNGWMQ-UHFFFAOYSA-N	306.293	0.564	0	40	DCAB	
COc1cnc(OC2CCN(C(=O)Cn3cncn3)CC2)nc1	1889148820	AAHCDGDPWRVMMF-UHFFFAOYSA-N	318.337	0.147	0	40	DCAB	
Cc1ncoc1C(=O)N1CCO[C@@]2(CCCCN(C)C2=O)C1	2037984881	QJTQZXXGQQWNCO-HNNXBMFYSA-N	307.350	0.837	0	40	DCAB	
CN(C)c1ccnc(N2CCN([C@@H]3CCCC[C@@H]3O)CC2)n1	2087121395	PWRFXYQBSJGVEU-KGLIPLIRSA-N	305.426	0.968	0	40	DCAB	
Cn1cnc(C(=O)N2CC[C@@]3(C[C@@H]3C(=O)NC3CCC3)C2)n1	1565550218	UVMRIOAQHISEKQ-IAQYHMDHSA-N	303.366	0.336	0	40	DCAB	
O=C(N1C[C@@H]2CN(c3ncccn3)CCO[C@@H]2C1)C1(F)CC1	1565546492	DBLWAQCMYKSPEW-NWDGAFQWSA-N	306.341	0.642	0	40	DCAB	
O=C(NC1CC1)c1cnn2c1CN(C(=O)c1cc[nH]n1)CCC2	1565546842	AUXBLQWTBYMQJY-UHFFFAOYSA-N	314.349	0.545	0	40	DCAB	
COC(=O)CSc1nc(N(C)C)nc(N2CCOCC2)n1	810527	HDVKDWISGDJTPX-UHFFFAOYSA-N	313.383	0.039	0	40	DCAB	
Cc1ccccc1[C@H]1NC(=O)NC2=C1C(=O)N(C[C@@H](C)O)C2	12346007	YKGXZKRVJOOGKN-QMTHXVAHSA-N	301.346	0.826	0	40	DCAB	
COCC(=O)Nc1cccc(CNC(=O)C2=COCCO2)c1	30120122	YVSIBPVPULBZGK-UHFFFAOYSA-N	306.318	0.776	0	40	DCAB	
NC(=O)C1CCN(C(=O)CN2CC(=O)Oc3ccccc32)CC1	31838081	AVQXAHXFHSKOLL-UHFFFAOYSA-N	317.345	0.136	0	40	DCAB	
O=C(Cn1cnnn1)NCc1ccc(OC[C@H]2CCCO2)cc1	40534226	NXDURDCPOFQEMM-CQSZACIVSA-N	317.349	0.547	0	40	DCAB	
C[C@@H](C(=O)NC1=NCCS1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O	101273436	FGKNYHBWMACBRP-LPEHRKFASA-N	307.375	0.545	0	40	DCAB	
C[C@H](CC(=O)O)CC(=O)Nc1ccc(S(N)(=O)=O)cc1	206531	JMVLYTLDKYADRF-QMMMGPOBSA-N	300.336	0.773	0	40	DCAB	
Cc1cccc(C(=O)NCCC(=O)N2CCC(C(N)=O)CC2)c1	33002161	RYHDOEWHAAXRRV-UHFFFAOYSA-N	317.389	0.839	0	40	DCAB	
Cc1cccc(NC(=O)CN2N=N[C@H]3C(=O)NC(=O)[C@H]32)c1C	102906780	YMQJXZKOIKIOOX-NEPJUHHUSA-N	301.306	0.318	0	40	DCAB	
CCN(CC)C(=O)N1CCN(c2ncnc3c2cnn3C)CC1	42100064	MBUSJGDHAVOJFW-UHFFFAOYSA-N	317.397	0.947	0	40	DCAB	
O=C([C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)N1CCOCC1	24487693	DKYWKTZJTJRHMD-NSHDSACASA-N	318.329	0.627	0	40	DCAB	
O=C(NCCCN1CCOCC1)c1cc2c([nH]c1=O)CCCC2	61720186	ATJFSHQOHVDTAF-UHFFFAOYSA-N	319.405	0.706	0	40	DCAB	
Cc1n[nH]c([C@@H]2CN(C(=O)COCC(F)(F)F)CCO2)n1	78888625	CHYIZXMHXJJCSI-QMMMGPOBSA-N	308.260	0.592	0	40	DCAB	
Cc1ccc(S(=O)(=O)n2c(C)c(CCO)c(=O)n2C)cc1	1393678	DTNAOCPALRLPPP-UHFFFAOYSA-N	310.375	0.575	0	40	DCAB	
CCN(CC(=O)NCCCO)S(=O)(=O)c1ccc(C)cc1	6891289	FQCFYOWCXJDAKJ-UHFFFAOYSA-N	314.407	0.504	0	40	DCAB	
NC(=O)N1CCC[C@H](C(=O)N2CCC[C@@H](n3cncn3)C2)C1	72234745	FWMJLUYYWBHAQY-NWDGAFQWSA-N	306.370	0.232	0	40	DCAB	
CNC(=O)NC(=O)[C@H](C)N1CCN(c2ccc(F)cc2)CC1	57286393	GGYCZUDRINBXJD-NSHDSACASA-N	308.357	0.792	0	40	DCAB	
Cc1ccc(NC(=O)C2=CC=CN3CCS(=O)(=O)N=C23)nc1	44890074	QKXSETBPZLJBKP-UHFFFAOYSA-N	318.358	0.826	0	40	DCAB	
C[C@H](CN1CCOCC1)NC(=O)c1ccccc1OCC(N)=O	46888366	JHGKTVSRFYFLKW-GFCCVEGCSA-N	321.377	0.001	0	40	DCAB	
CC(C)N1CCC(N2C[C@@]34C=C[C@H](O3)[C@H](C(=O)O)[C@H]4C2=O)CC1	100917894	WPMPUQODTSAUIV-AYMQEEERSA-N	320.389	0.726	0	40	DCAB	
C[C@H](Nc1ncnc2c1cnn2CCO)C(=O)N1CCCCC1	97200345	PVBXQKDZXDJVOU-NSHDSACASA-N	318.381	0.632	0	40	DCAB	
CC(C)N1C[C@@H](C(=O)NCCNC(=O)OC(C)(C)C)CC1=O	65411679	KLGSJNRSJXADSR-NSHDSACASA-N	313.398	0.884	0	40	DCAB	
Cc1nc(C)c(CCC(=O)N[C@H]2CCc3nccn3C2)c(=O)[nH]1	65603696	CFSJUYQWTKMCFF-LBPRGKRZSA-N	315.377	0.647	0	40	DCAB	
O=C(CNc1nc(Cl)nc2[nH]cnc12)NC[C@H]1CCCO1	9481738	QRGQJCYOHPXJDQ-SSDOTTSWSA-N	310.745	0.713	0	40	DCAB	
Cn1nnnc1SCC(=O)N1CCC(c2ccccc2)=N1	4807951	KJXLZOCKSXJFNW-UHFFFAOYSA-N	302.363	0.939	0	40	DCAB	
COCCCNC(=O)[C@@H](C)N[C@H]1CCCN(c2cccnn2)C1	71859693	IQVMJDSZVDMASS-KGLIPLIRSA-N	321.425	0.576	0	40	DCAB	
CCOc1ccc2cc(C(=O)N3CCOC[C@@H]3C(N)=O)[nH]c2c1	91778956	BPTCFKHAIAZXHM-CQSZACIVSA-N	317.345	0.893	0	40	DCAB	
COc1ccc(NC(=O)CN(C)C(=O)C2=COCCO2)cc1	18003293	QXLKMEHSGVPUKY-UHFFFAOYSA-N	306.318	0.980	0	40	DCAB	
NC(=O)c1ccc(S(=O)(=O)N[C@@H]2C=C[C@@H](C(=O)O)C2)cc1	92181285	HMXPBWGYRMGTNI-NXEZZACHSA-N	310.331	0.093	0	40	DCAB	
CN(C)c1nc(N)nc(Cn2cnc3sccc3c2=O)n1	8944247	MVUFRJJZKRKMAE-UHFFFAOYSA-N	303.351	0.340	0	40	DCAB	
CC1(C)C(C(=O)N2CCC[C@H](CNS(N)(=O)=O)C2)C1(C)C	74234044	BNUXVEQLULZQCP-SNVBAGLBSA-N	317.455	0.700	0	40	DCAB	
CN(CC(=O)N1CCOC(C)(C)C1)c1ncnc2[nH]cnc12	95953882	AWWBGRPAHSJDKU-UHFFFAOYSA-N	304.354	0.427	0	40	DCAB	
CN1CCN(C2CCN(CC(=O)NCC(F)(F)F)CC2)C1=O	75131415	RLJQXOMFUNMZGS-UHFFFAOYSA-N	322.331	0.497	0	40	DCAB	
Cc1ccccc1CN1CCN(C(=O)[C@@H]2CNC(=O)N2)CC1	89689355	IKQOZDQCEXODOO-AWEZNQCLSA-N	302.378	0.321	0	40	DCAB	
c1cnc(N2CCc3cc(N4CCOCC4)nnc3CC2)nc1	306126545	DYUUFENPMHDPKX-UHFFFAOYSA-N	312.377	0.708	0	40	DCAB	
O=C(O)[C@H]1CCCN(S(=O)(=O)c2cnn3c2OCCC3)C1	566179021	LFSXCRBMOQMZQT-VIFPVBQESA-N	315.351	0.151	0	40	DCAB	
CCCS(=O)(=O)N1CCC[C@@H]1C(=O)N(C)Cc1cc[nH]n1	330723330	CWMCUIQQCDLLJF-GFCCVEGCSA-N	314.411	0.572	0	40	DCAB	
CN(C)C(=O)CN1CC[C@H]2CN(c3nccs3)C[C@@H]2C1=O	96249057	RSMJGEAQSOQXMJ-QWRGUYRKSA-N	308.407	0.516	0	40	DCAB	
COCC(=O)N1CCC[C@]2(C[C@@H](Nc3ncccn3)CO2)C1	96048410	BRDVLICFPKISCK-DOMZBBRYSA-N	306.366	0.685	0	40	DCAB	
CS(=O)(=O)c1cn[nH]c1[C@H]1CCN(C(=O)Cn2cccn2)C1	257334354	YFNSPTOCSLYNAD-JTQLQIEISA-N	323.378	0.026	0	40	DCAB	
CC(C)c1nnc(CCC(=O)N2CC[C@@](O)(CN(C)C)C2)o1	257297827	RIYASJXQRCYYEE-OAHLLOKOSA-N	310.398	0.651	0	40	DCAB	
C[C@@H]1C[C@H]1C(=O)N1Cc2cccn2C[C@@H](OCC(=O)N(C)C)C1	575402662	AJVBRQJYKJJCND-BPLDGKMQSA-N	319.405	0.960	0	40	DCAB	
COc1ccc(C(=O)NC[C@@H]2CCS(=O)(=O)C2)c(OC)c1	44456472	HNNDOSYIRPQCOB-JTQLQIEISA-N	313.375	0.868	0	40	DCAB	
Cc1cc(S(=O)(=O)N(C)CC(N)=O)ccc1OC(C)C	45744596	TVHSZHFIVSDMFA-UHFFFAOYSA-N	300.380	0.888	0	40	DCAB	
CS(=O)(=O)NC1CCN(C(=O)CC[C@H]2CCCO2)CC1	46183231	KFUJEOBBVHOTHW-GFCCVEGCSA-N	304.412	0.486	0	40	DCAB	
O=C(O)C[C@@H](NS(=O)(=O)c1ccoc1)C1CCOCC1	551999272	RJHSXRFWURQJKS-LLVKDONJSA-N	303.336	0.828	0	40	DCAB	
CCOc1cc(/C=C2/NC(=O)NC2=O)ccc1OCC(N)=O	73004	PCWJIFJZFUOQSU-WEVVVXLNSA-N	305.290	0.130	0	40	DCAB	
COc1cc(OC)cc(C(=O)NCCn2ncccc2=O)c1	11856283	AMUSQNZTMLHUHV-UHFFFAOYSA-N	303.318	0.691	0	40	DCAB	
CN(C)CCCNC(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O	13688958	CDVPBESQDCHOKZ-BETUJISGSA-N	307.394	0.396	0	40	DCAB	
CCOc1ccc(C(=O)NC[C@@H]2COC[C@@H](OC)[C@H]2O)cn1	643585201	RTIRZOXMSLCFMB-BZPMIXESSA-N	310.350	0.232	0	40	DCAB	
Cc1nccc(CN2CCO[C@]3(CCCCN(C)C3=O)C2)n1	2037980774	IDRQERXSEDPCMJ-MRXNPFEDSA-N	304.394	0.998	0	40	DCAB	
CS(=O)(=O)N1C[C@H]2CN(C(=O)c3cc(F)ncc3F)[C@H]2C1	1565554646	WXDMGHOFFIZIGY-XVKPBYJWSA-N	317.317	0.076	0	40	DCAB	
COC(=O)CSc1nnc(CNC(=O)c2ccco2)n1C	426939	QPYMQZCLGVRLJR-UHFFFAOYSA-N	310.335	0.603	0	40	DCAB	
CN(C)CCN1CCO[C@@H]2CCN(C(=O)N3CCCC3)CC[C@@H]21	2055746073	HIFUYBCVQKTLBX-JKSUJKDBSA-N	324.469	0.929	0	40	DCAB	
COCCn1nc(C)c(CNC(=O)c2ccc(=O)n(C)n2)c1C	58179393	QAOUXOLRJGWSSO-UHFFFAOYSA-N	319.365	0.170	0	40	DCAB	
O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C1=O)c1cccnc1	100066807	PGAGSPWHPNHQCY-UQPQVDFHSA-N	309.325	0.780	0	40	DCAB	
C[C@H]1CN(C(=O)CS(=O)(=O)c2ccc(F)c(F)c2)CCO1	44948321	OGIONFORUPFBGG-VIFPVBQESA-N	319.329	0.986	0	40	DCAB	
CCN(C[C@H](C)C(=O)OC)C(=O)c1cccc(-n2cnnn2)c1	58378497	IBMOTJBPHYQTQE-NSHDSACASA-N	317.349	0.934	0	40	DCAB	
CC1CCN(S(=O)(=O)N(CC(N)=O)C2CCCC2)CC1	47281710	XBDVLLGPUUKJKQ-UHFFFAOYSA-N	303.428	0.693	0	40	DCAB	
CN(CC(=O)N1CCC[C@@H](c2cn[nH]c2)C1)S(C)(=O)=O	89335395	ZJJVDCAQRJVZTN-SNVBAGLBSA-N	300.384	0.007	0	40	DCAB	
C[C@H]1CN(C[C@@H](O)CC2CCCC2)CCN1S(C)(=O)=O	249041785	GUANBKXHEWAFFX-JSGCOSHPSA-N	304.456	0.893	0	40	DCAB	
CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)Cn1ccccc1=O	14094008	GGEYFYQBKAKUNY-UHFFFAOYSA-N	324.340	0.743	0	40	DCAB	
CCCn1c(SCC(=O)N2C[C@H](C)O[C@@H](C)C2)n[nH]c1=O	14201377	KYELVDCVZXWYEP-UWVGGRQHSA-N	314.411	0.709	0	40	DCAB	
Cc1ccn2nc(C(=O)Nc3nn4cnnc4s3)nc2n1	9440634	VQRCAYCBZGMUHY-UHFFFAOYSA-N	301.295	0.184	0	40	DCAB	
CCNC(=O)[C@H](C)NS(=O)(=O)c1cc(OC)ccc1OC	8130768	GBCWZHNKNNVIGB-VIFPVBQESA-N	316.379	0.507	0	40	DCAB	
CC(C)[C@H](NC1(CNC(=O)OC(C)(C)C)COC1)C(=O)O	306145820	RMDZXXFVJPCCMD-JTQLQIEISA-N	302.371	0.979	0	40	DCAB	
CCN1CCC[C@@H]1CNC(=O)C(=O)Nc1ccc(OC)nc1	40288021	ZWYFSRZZCZGNGF-GFCCVEGCSA-N	306.366	0.629	0	40	DCAB	
O=C(N1CCOC[C@@H]1CO)C1(c2ccccc2)CCOCC1	85469676	JNFOURUUHNPRCN-HNNXBMFYSA-N	305.374	0.955	0	40	DCAB	
CCNS(=O)(=O)c1ccc(OCC(=O)N(C)C)c(F)c1	226686986	RVBBHUBVUQZXIG-UHFFFAOYSA-N	304.343	0.591	0	40	DCAB	
C[C@@H](CNC(=O)c1ccc2[nH]c(=O)[nH]c2n1)Cn1cccn1	225801042	JNBSXZMEOZEVEL-VIFPVBQESA-N	300.322	0.514	0	40	DCAB	
O=C1NC[C@H]2CN(Cc3cc4cc(F)ccc4o3)CCN2C1=O	91865892	QHDHVEOUTAAIIJ-LBPRGKRZSA-N	317.320	0.715	0	40	DCAB	
C[C@@H]1CCC[C@]2(C1)[C@H](C(N)=S)C(=O)NC(=S)[C@@H]2C(N)=O	95117491	DQBLGFLXWDJZAA-WEJSYRTGSA-N	313.448	0.644	0	40	DCAB	
COCCN1C[C@H](NC(=O)c2cnn(C)c2)[C@H]2OCCC[C@H]21	96186879	MYFNYFRNZMEZPD-BFHYXJOUSA-N	308.382	0.028	0	40	DCAB	
NC(=O)N1Cc2ncn(CC3CCOCC3)c2[C@H](C(=O)O)C1	96067865	RYBIVIAHXQUGPQ-SNVBAGLBSA-N	308.338	0.372	0	40	DCAB	
Cn1cc(C[C@H]2[C@@H](O)CCN2C(=O)NCc2cccnc2)cn1	96200581	TWPGQXRULHGBMS-GJZGRUSLSA-N	315.377	0.703	0	40	DCAB	
C[C@H]1Oc2cc(S(=O)(=O)N3CCOCC3)ccc2NC1=O	252510350	ZIARTXDTMAFQQV-SECBINFHSA-N	312.347	0.427	0	40	DCAB	
COc1ccc(S(=O)(=O)N(C)[C@@H]2CC[C@@H](O)[C@@H]2O)cc1	257247364	IYQYDNBVQZHIEP-JHJVBQTASA-N	301.364	0.200	0	40	DCAB	
CCCN(Cc1ccccc1C(=O)O)[C@@H]1COC[C@@H](O)[C@H]1O	585291685	RORSCOJOOGZNKQ-KFWWJZLASA-N	309.362	0.717	0	40	DCAB	
NC(=O)CO[C@H]1CCN([C@H](C(=O)NC2CC2)c2ccccc2)C1	75094053	IKCVHGWQQCZYQR-HOCLYGCPSA-N	317.389	0.583	0	40	DCAB	
O=C(NCCn1cccnc1=O)[C@@H]1COc2ccccc2O1	675008178	GNERBOCRULCRNP-ZDUSSCGKSA-N	301.302	0.200	0	40	DCAB	
C[C@@H]1CN(C)CCN1C(=O)[C@@H](Cc1ccccc1)n1cnnn1	89937827	NOAPFZALBRECLN-UKRRQHHQSA-N	314.393	0.619	0	40	DCAB	
Cn1cc(Br)cc1C(=O)NCc1n[nH]c(=O)[nH]1	89750012	JXRCNVFMMNRBAJ-UHFFFAOYSA-N	300.116	0.129	0	40	DCAB	
CCOC(=O)CNc1cc(NCC(=O)OCC)c(N)cc1N	3844563	NLAGIZASEWGETJ-UHFFFAOYSA-N	310.354	0.801	0	40	DCAB	biogenic
CC(C)OCc1csc2nc3c(c(=O)n(C)c(=O)n3C)n12	15081066	LIYLIUHTKFFXQH-UHFFFAOYSA-N	308.363	0.871	0	40	DCAB	
COC1(CNC(=O)c2ccoc2)CCN(S(C)(=O)=O)CC1	1889149419	WYRGPTXPZQWAAG-UHFFFAOYSA-N	316.379	0.450	0	40	DCAB	
CC(C)CN1C[C@H]2CN(C(=O)CCc3cncnc3)C[C@@H](C1)O2	1565548605	FWYQRSRQXKHXAD-IYBDPMFKSA-N	318.421	0.977	0	40	DCAB	
O[C@H]1[C@H](O)CO[C@@H](Nc2ccc(Br)cc2)[C@@H]1O	4357814	XNRPWNFGHKJOMI-LMLFDSFASA-N	304.140	0.300	0	40	DCAB	
O=C1CNC(=O)N1C1CN(C[C@H]2COc3ccccc3O2)C1	1849420871	VDBXVIJUQVWUEW-NSHDSACASA-N	303.318	0.062	0	40	DCAB	
COCCNC(=O)N1CCC(C(=O)NCC(F)(F)F)CC1	44226938	ZYNKFDZGDKDGPM-UHFFFAOYSA-N	311.304	0.733	0	40	DCAB	
Cn1nccc1-c1ccc(CNC(=O)N2CCNC2=O)cn1	575619166	IGJBMBDHOXMSME-UHFFFAOYSA-N	300.322	0.717	0	40	DCAB	
COC(=O)c1nnn(-c2nonc2N)c1CN1CCCCCC1	51801	YXBOFHBGWUHVKV-UHFFFAOYSA-N	321.341	0.395	0	40	DCAB	
NC(=O)[C@@H]1CN(C(=O)c2cc3ccccc3oc2=O)CCO1	50858752	NRERYLQDWOAUNC-LBPRGKRZSA-N	302.286	0.119	0	40	DCAB	
CCOC(=O)CN[C@@H]1CC(=O)N(c2ccc(OCC)cc2)C1=O	100994946	JHOGLOXOBXMMRE-CYBMUJFWSA-N	320.345	0.870	0	40	DCAB	
CC(C)N(CCCNC(=O)c1cnccn1)S(C)(=O)=O	40535287	TVECPXBSJOOJSX-UHFFFAOYSA-N	300.384	0.267	0	40	DCAB	
C[C@H](C(=O)N1CC(=O)Nc2ccccc21)N1CCC(O)CC1	32759376	BOCVBMLAKOPDHI-LLVKDONJSA-N	303.362	0.817	0	40	DCAB	
COC[C@@H](C)NC(=O)CSc1nnnn1-c1ccccc1	4988430	VHLCDEAKVUHYAB-SNVBAGLBSA-N	307.379	0.906	0	40	DCAB	
CN(C)C(=O)CSc1n[nH]c(=O)n1CCc1ccccc1	7345959	IWGIJSNQGSIQMV-UHFFFAOYSA-N	306.391	0.994	0	40	DCAB	
NC(=O)Cn1c(CN2CCCCC2)nc2ccccc2c1=O	7442990	DEYLRAYUGULWLP-UHFFFAOYSA-N	300.362	0.868	0	40	DCAB	
CNC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1	8225336	MMAYWGLMVSAFIK-UHFFFAOYSA-N	321.196	0.816	0	40	DCAB	
CS(=O)(=O)c1cccc(NC(=O)CN2CCC(O)CC2)c1	10053436	OLCCRKKEVPFWCQ-UHFFFAOYSA-N	312.391	0.485	0	40	DCAB	
CC(=O)NCCN[C@@H](CC(=O)Nc1cccc(C)c1)C(=O)O	16768151	UIHZJYHPVOFURO-ZDUSSCGKSA-N	307.350	0.503	0	40	DCAB	
CS(=O)(=O)C1=C(O)C(=O)N(CCN)[C@H]1c1ccc(F)cc1	22028033	QTHANLJXSJUJIK-JTQLQIEISA-N	314.338	0.482	0	40	DCAB	
CCc1cnc2c(c1NCCCN(C)C)c(=O)n(C)c(=O)n2C	24000010	DVQNGFFLCJGUSI-UHFFFAOYSA-N	319.409	0.558	0	40	DCAB	
CN(C(=O)c1ccc(-n2ccnc2)nc1)[C@@H]1CCS(=O)(=O)C1	24970920	OQICLXVOMVYJRL-GFCCVEGCSA-N	320.374	0.526	0	40	DCAB	
CC[C@H]1CCCN([C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)C1	30142743	ODKDGZIJAATCKW-QWRGUYRKSA-N	322.409	0.359	0	40	DCAB	
O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1nc[nH]n1	35598218	NSFDJCIKKNFVGG-JTQLQIEISA-N	314.305	0.274	0	40	DCAB	
COc1ccc(S(N)(=O)=O)cc1NC(=O)[C@H]1C[C@@H]1C(=O)O	37796067	YLCHMDBWABWIIG-YUMQZZPRSA-N	314.319	0.002	0	40	DCAB	
NS(=O)(=O)c1ccc(CCNC(=O)NCc2ccoc2)cc1	42946314	JAEWGMQXLLIAQO-UHFFFAOYSA-N	323.374	0.969	0	40	DCAB	
Cn1ncc2c(N3CCCC[C@@H]3CNS(C)(=O)=O)ncnc21	45802088	SXGUVFNXFKJQLK-SNVBAGLBSA-N	324.410	0.271	0	40	DCAB	
CS(=O)(=O)N1CCCC[C@H]1C(=O)NCCCn1ccnc1	48303853	SBWZJLGMKQGFEW-LBPRGKRZSA-N	314.411	0.204	0	40	DCAB	
CN1CCN(c2cc(CNC(=O)[C@@H]3CCCO3)ccn2)CC1	48329229	IREBQHINIOEJGB-AWEZNQCLSA-N	304.394	0.629	0	40	DCAB	
COCCOc1ccc(CNC(=O)[C@H]2CCC(=O)NC2)cn1	48390414	WUGOIVJVWKMNJR-LBPRGKRZSA-N	307.350	0.249	0	40	DCAB	
COc1cccc([C@H]2CCCN2C(=O)CN2CCNC(=O)C2)c1	51379787	NPBNPGBFQZEHFN-OAHLLOKOSA-N	317.389	0.791	0	40	DCAB	
NS(=O)(=O)N1CCC[C@H]1C(=O)NCC1(c2ccccc2)CC1	56390552	YGUHBSBMKUKZGT-ZDUSSCGKSA-N	323.418	0.502	0	40	DCAB	
CNC(=O)NC(=O)CN1CCC(C(=O)NCc2ccco2)CC1	58343746	POHDOHQALNWTRD-UHFFFAOYSA-N	322.365	0.063	0	40	DCAB	
CN1CCN(C(=O)C2=NNC(=O)CC2)[C@H](c2ccccc2)C1	65608187	KXPNMLXKIQECHT-AWEZNQCLSA-N	300.362	0.768	0	40	DCAB	
C[C@@H](NC[C@@H]1CN(C)CCO1)C(=O)NCCc1ccc(F)cc1	69743480	VHHTXDLDYANZRD-CZUORRHYSA-N	323.412	0.793	0	40	DCAB	
COC(=O)[C@@](C)(COc1ccccc1)NC(=O)[C@@H]1CCC(=O)N1	69844200	NTJIKERYFQYLMJ-BLLLJJGKSA-N	320.345	0.392	0	40	DCAB	
C[C@H](O)CN1CCN(C(=O)c2ccc(N3CCCC3)nn2)CC1	70017817	OUERHLGTEASADA-ZDUSSCGKSA-N	319.409	0.215	0	40	DCAB	
CN(C)C(=O)c1cc2c(s1)CCN(C[C@]1(O)CCCNC1)C2	72425751	DDDBCKQXBPMTHO-INIZCTEOSA-N	323.462	0.923	0	40	DCAB	
C[C@H](C(=O)N1CCC[C@H](CNS(C)(=O)=O)C1)n1cccn1	89420084	COXKRJHUSVJLAN-VXGBXAGGSA-N	314.411	0.232	0	40	DCAB	
C[C@H](NC(=O)[C@@H]1CC(=O)N(C)C1)c1nnc2n1CCCCC2	89913875	QSPLIAFZEFRXOK-WDEREUQCSA-N	305.382	0.660	0	40	DCAB	
C[C@H]1CN(C)CCN1C(=O)Cn1nnc(-c2ccccc2)n1	89938126	ATYJBQVVKALYJL-LBPRGKRZSA-N	300.366	0.503	0	40	DCAB	
CCCS(=O)(=O)Nc1ccc(S(=O)(=O)NC)cc1F	93906218	YRZFNMCIRGLVAW-UHFFFAOYSA-N	310.372	0.886	0	40	DCAB	
COCC(=O)N1CCC[C@@H](S(=O)(=O)NC2CCCC2)C1	96005361	ZZLIUJKYBICTMO-GFCCVEGCSA-N	304.412	0.486	0	40	DCAB	
Cn1nccc1-c1nnn2c1CO[C@H](CNC(=O)CC1CC1)C2	96069339	FENKJCXUQHIDRW-LLVKDONJSA-N	316.365	0.494	0	40	DCAB	
CCN1C[C@H]2CCN(C(=O)c3ccncn3)CC[C@H]2S1(=O)=O	96145535	RXFMDJWYSVCTKO-DGCLKSJQSA-N	324.406	0.363	0	40	DCAB	
Cn1ccnc1CN1C[C@@H](NC(=O)C2CC2)[C@@H]2OCCC[C@@H]21	96186864	VRVADYGJAWXGPR-IPYPFGDCSA-N	304.394	0.678	0	40	DCAB	
CN(C)C(=O)CN1CC[C@H](OCC2CC2)[C@@H]1Cc1cnn(C)c1	96200706	JSSMAJRVGVTMKZ-HOTGVXAUSA-N	320.437	0.920	0	40	DCAB	
CC(=O)N1CCN([C@H]2CN(Cc3ncc(C)o3)C[C@H]2C)CC1	107058138	UGRHNRTYNZKHCB-DOMZBBRYSA-N	306.410	0.967	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CCCN(c2nnc(C3CC3)s2)C1	131402206	UHZXWSGJDMZPKW-SECBINFHSA-N	302.425	0.934	0	40	DCAB	
O=S(=O)(Cc1ccco1)[C@@H]1CCN(S(=O)(=O)C2CC2)C1	206694242	XOCVYNITDAHUCZ-GFCCVEGCSA-N	319.404	0.761	0	40	DCAB	
COC[C@@H]1CCS(=O)(=O)C12CN(Cc1c(C)noc1C)C2	247816109	BFQKDYZHQRCIJW-LBPRGKRZSA-N	314.407	0.927	0	40	DCAB	
Cc1noc(CNC(=O)c2ccnc(O[C@@H]3CCOC3)c2)n1	252491475	LNDSEULUHIXMMI-LLVKDONJSA-N	304.306	0.871	0	40	DCAB	
CO[C@@H]1CCCC[C@@H](NC(=O)CN(C)Cc2cccnc2)[C@H]1O	257276232	NSXLRKBJRIAUOJ-BFYDXBDKSA-N	321.421	0.948	0	40	DCAB	
CC(=O)N1CCN(Cc2ccc3cc[nH]c3c2)C[C@@H](C(N)=O)C1	257311318	UIXIRKVJGSYMJN-OAHLLOKOSA-N	314.389	0.934	0	40	DCAB	
O=S(=O)(N1CCOCC1)N1CCn2nc(C3CC3)cc2C1	390828853	BYXAYWDXYRLBRD-UHFFFAOYSA-N	312.395	0.153	0	40	DCAB	
Cn1cnc(S(=O)(=O)N[C@H](CC(=O)O)c2ccsc2)c1	548196099	WJDWITUILPEQDO-SECBINFHSA-N	315.376	0.976	0	40	DCAB	
Cn1nc2c(cc1=O)C[C@H](NC(=O)c1cc(C3CC3)[nH]n1)CC2	585149272	DUWONYSJHYAISV-LLVKDONJSA-N	313.361	0.668	0	40	DCAB	
COCCN1CC2(CCN(C(=O)CC3(O)CCC3)CC2)CC1=O	1565544413	KEHKDZKJJGKXCQ-UHFFFAOYSA-N	324.421	0.779	0	40	DCAB	
CC(C)N1CCO[C@@H]2CN(C(=O)c3ncn(C)n3)CC[C@H]2C1	1565546290	XUMRAJLUUSEAND-QWHCGFSZSA-N	307.398	0.386	0	40	DCAB	
Cn1cc(N2C[C@]3(CCN(C(=O)[C@@H]4CCOC4)C3)CC2=O)cn1	1565551196	NJNDMKHTLUPXRO-MLGOLLRUSA-N	318.377	0.412	0	40	DCAB	
Cc1ncnc(C(=O)N2CC[C@H]3CN(S(C)(=O)=O)C[C@H]32)c1C	1565552873	AUKXFXLJNLPUDZ-NWDGAFQWSA-N	324.406	0.199	0	40	DCAB	
O=C(NC1CCC1)[C@H]1CCc2c(C(=O)N3CC(F)C3)ncn2C1	2055716047	UDYJYYMCPAUCMT-JTQLQIEISA-N	320.368	0.908	0	40	DCAB	
Fc1cccnc1N1C[C@H]2CN(CCn3nccn3)C[C@@H]2C1	2086939571	RHTCJWZEIBFICO-CHWSQXEVSA-N	302.357	0.880	0	40	DCAB	
CC[C@H]1CN(C(=O)Cn2nc(O)c3ccccc3c2=O)CCO1	23893570	XDVABJZIGUIVKY-NSHDSACASA-N	317.345	0.740	0	40	DCAB	
COCCNC(=O)[C@H](C)S(=O)(=O)c1ccc(F)c(F)c1	47660383	CMJLQOUZBDBSLM-QMMMGPOBSA-N	307.318	0.890	0	40	DCAB	
COc1ccccc1N1C[C@@H](C(=O)N2CCNCC2)CC1=O	3602932	SHCJZCVGJSVRHE-LBPRGKRZSA-N	303.362	0.480	0	40	DCAB	
CN1CCN(S(=O)(=O)c2ccc3nc(N)sc3c2)CC1	34758500	FPVYYUGSNRVLRF-UHFFFAOYSA-N	312.420	0.815	0	40	DCAB	
CC(=O)O[C@@H]1[C@@H]([C@@H]2COC(C)(C)O2)O[C@H]2OC(C)(C)O[C@@H]21	4529584	QZKDRLZSJSWQPS-KQSJRHEJSA-N	302.323	0.946	0	40	DCAB	
COc1cccc(N2C(=O)[C@H]3[C@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)c1	4655839	YOOUOWNQQMTESH-LMOYCYGVSA-N	301.298	0.501	0	40	DCAB	
C[C@@]1(NC(=O)CN2CCOc3ccccc32)CCS(=O)(=O)C1	43783308	GCEIKSPBQLLFFF-OAHLLOKOSA-N	324.402	0.579	0	40	DCAB	
O=C1CN(C(=O)[C@@H]2CCCN(Cc3ccccc3)C2)CCN1	57139046	KRSNWSUSYFBCFO-OAHLLOKOSA-N	301.390	0.857	0	40	DCAB	
C[C@H](CNC(=O)[C@@H]1COCC(=O)N1Cc1ccccc1)N(C)C	89900641	PTPOBXMOUSSRFQ-HIFRSBDPSA-N	319.405	0.480	0	40	DCAB	
O=C1CC[C@H](NC(=O)c2cccc(N3CCCC3=O)c2)C(=O)N1	95430608	HHAOGWLPHROSCP-LBPRGKRZSA-N	315.329	0.348	0	40	DCAB	
NC(=O)CN1CCC(NC(=O)c2ccc(NC3CC3)nc2)CC1	58357251	RPJDATOENCCESF-UHFFFAOYSA-N	317.393	0.335	0	40	DCAB	
CN(C)S(=O)(=O)N1CCC[C@H]1c1nnc2n1CCCCC2	45744026	YGSSXLFQHMRCOP-NSHDSACASA-N	313.427	0.948	0	40	DCAB	
O=C1CN(C(=O)c2ccccc2OC[C@H]2CCCO2)CCN1	29558524	NPOMJPDCVXZGCY-GFCCVEGCSA-N	304.346	0.816	0	40	DCAB	
CO[C@@H]1O[C@H]2COc3ccccc3O[C@@H]2[C@H]2[C@H]1N2C(N)=S	104169397	FMTMFDCCMVONNO-BTBJDOIZSA-N	308.359	0.494	0	40	DCAB	
CNC(=O)NC(=O)CSc1nnc(-c2ccc(C)cc2)n1N	3516066	SHHBSDGSYOHLTD-UHFFFAOYSA-N	320.378	0.515	0	40	DCAB	
CC(C)CN1C[C@H](C(=O)NCCNc2cnccn2)CC1=O	65446726	YDWYMXAZKZUYRR-GFCCVEGCSA-N	305.382	0.509	0	40	DCAB	
COCCN1CCCN(C(=O)N[C@H](C)Cn2ccnc2)CC1	65437107	HYESJBYOIXTDBL-CQSZACIVSA-N	309.414	0.635	0	40	DCAB	
Cc1cc(C)n([C@@H](C)C(=O)NCCS(=O)(=O)N(C)C)n1	67921287	VLBJZIBTXZSAAW-NSHDSACASA-N	302.400	0.069	0	40	DCAB	
O=C(CCN1CCO[C@@H](Cn2cncn2)C1)N1CCCCC1	69969881	GBTSRJZWTCXTFL-CQSZACIVSA-N	307.398	0.382	0	40	DCAB	
O=C(c1cccs1)N1CCN(c2ccc3nnnn3n2)CC1	8851481	BAOIOLMSCDZFQH-UHFFFAOYSA-N	315.362	0.543	0	40	DCAB	
O=c1c2ccncc2ncn1C[C@@H](O)COCc1ccco1	97080169	QPDDTMVTUBYLFK-LLVKDONJSA-N	301.302	0.962	0	40	DCAB	
Cc1cc(C)c(CNC(=O)c2ccnc(-n3cncn3)c2)c(=O)[nH]1	75122353	FTFXAVSWPYLATP-UHFFFAOYSA-N	324.344	0.897	0	40	DCAB	
CC(C)(C)OC(=O)N[C@@H]1CNCC12CCS(=O)(=O)CC2	1535545205	KLIJNPDDNAMPCL-SNVBAGLBSA-N	304.412	0.678	0	40	DCAB	
Cc1nn(C)c(Cl)c1S(=O)(=O)N1CCCn2ncnc21	78556756	RRVGUXDQZXFJPD-UHFFFAOYSA-N	316.774	0.572	0	40	DCAB	
COC(=O)c1cn(CCN2C(=O)c3ccccc3C2=O)nn1	71289332	JKJFWSCPZVOICJ-UHFFFAOYSA-N	300.274	0.361	0	40	DCAB	
COc1c(C)cc(C(=O)Nc2cn(C)c(=O)n(C)c2=O)cc1C	181542319	IVBAWYBTQHWZNQ-UHFFFAOYSA-N	317.345	0.962	0	40	DCAB	
CC(C)C[C@@H](NC(=O)[C@H](NC(=O)[C@@H](C)N)C(C)C)C(=O)O	30836171	RFJNDTQGEJRBHO-GMTAPVOTSA-N	301.387	0.090	0	40	DCAB	
C[C@]1(C(=O)NCCn2cccn2)Oc2ccccc2NC1=O	40776581	UAPLAXOBFXXCEX-OAHLLOKOSA-N	300.318	0.789	0	40	DCAB	
CN1C2(CCC2)COC[C@@]1(CO)CNC(=O)c1ccncc1	529754493	JUUKZWATAWOBRV-INIZCTEOSA-N	305.378	0.427	0	40	DCAB	
Cc1ccc(NC[C@H]2CO[C@@]3(COCCN(CCO)C3)C2)nn1	96240689	SDAJCNAJIIEZFT-HOCLYGCPSA-N	322.409	0.297	0	40	DCAB	
CN(C)S(=O)(=O)N1CCC[C@]2(C[C@H](OCC3CC3)CO2)C1	96107493	OVEGMDVHOJTIDI-KBPBESRZSA-N	318.439	0.843	0	40	DCAB	
CN(C)c1ncc2c(n1)[C@]1(CCN(C(=O)C3CC3)C1)COC2	96244035	UXFKVFBPPJJQIE-INIZCTEOSA-N	302.378	0.953	0	40	DCAB	
Cn1cc(CN2CC3(CO[C@@H](CNC(=O)C4CCC4)C3)C2)cn1	96239526	PDHCOOYQZNQULO-OAHLLOKOSA-N	318.421	0.927	0	40	DCAB	
CC(=O)c1cn(Cc2nnsc2Cl)c(=O)n(C)c1=O	96466323	VZRAPNRULQXTHB-UHFFFAOYSA-N	300.727	0.303	0	40	DCAB	
Cc1[nH]c2ccc(C(=O)N[C@H]3CN(C)C[C@H]3C(N)=O)cc2c1C	257261050	LFNFBVZVSRIRKE-HIFRSBDPSA-N	314.389	0.930	0	40	DCAB	
COC[C@]1(CC(=O)N(C)C)CN(Cc2c(C)cnn2C)CCO1	585275261	BLBGXSAOUWOZML-INIZCTEOSA-N	324.425	0.424	0	40	DCAB	
CNC(=O)CC[C@@]1(OC)CCCN(Cc2cnc(NC)nc2)C1	585276701	HKVDEEXGMSSUMQ-INIZCTEOSA-N	321.425	1.026	0	40	DCAB	
CNS(=O)(=O)c1ccn(S(=O)(=O)c2ccccc2)c1	13585633	LEZNTBVSVBIQCV-UHFFFAOYSA-N	300.361	0.633	0	40	DCAB	
CCNC(=O)[C@H]1CC(=O)Nc2nc(N3CCCCC3)[nH]c(=O)c21	19818995	POLNBRUDUUMIQD-VIFPVBQESA-N	319.365	0.322	0	40	DCAB	
CCOC(=O)[C@]1(C)N[C@H](c2ccco2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	169299880	ULEMRGJHRPAYEQ-UYUMYWFVSA-N	306.318	0.477	0	40	DCAB	
O=C(N[C@@H]1C[C@H](O)[C@@H](CO)C1)[C@H]1CC(=O)N(c2ccccc2)C1	107287016	OOKPCJYMMATMRP-XFMPKHEZSA-N	318.373	0.288	0	40	DCAB	
CC(C)N1CCC2(CC1)C[C@H](NS(C)(=O)=O)[C@@](C)(O)CO2	2037849826	RKMIZDSYCWOVRO-STQMWFEESA-N	320.455	0.319	0	40	DCAB	
CCN1CCO[C@@H]2CN(C(=O)Cn3ccccc3=O)CC[C@H]2C1	1565551045	LUQMKRXAMMEBPL-LSDHHAIUSA-N	319.405	0.418	0	40	DCAB	
Cc1nc(C(=O)N2CC[C@H]3CN(S(C)(=O)=O)C[C@H]32)cs1	1565545148	DXRHMNXANGUPAF-GXSJLCMTSA-N	315.420	0.557	0	40	DCAB	
O=C(NCC1CC1)[C@H]1C[C@@H]2[C@@H](CCN2C(=O)c2csnn2)O1	1565545892	RRGSWMMGKAYHNF-IJLUTSLNSA-N	322.390	0.436	0	40	DCAB	
CN(C)C(=O)Cn1cc(C(=O)N(C)C(C2CC2)C2CC2)nn1	50399020	WEZGAFHHMFCHGR-UHFFFAOYSA-N	305.382	0.627	0	40	DCAB	
C[C@@H]1CN(C(=O)[C@@H]2CC(=O)N(Cc3ccccn3)C2)CCO1	40512839	CFUBCUXJMPSMJJ-CHWSQXEVSA-N	303.362	0.677	0	40	DCAB	
O=C(NCc1nnc2n1CCC2)[C@H]1COc2ccccc2O1	40481208	ICWHUFUQZMQCKH-GFCCVEGCSA-N	300.318	0.681	0	40	DCAB	
CCOC(=O)C1=C(COC(=O)CSC(C)C)NC(=O)NC1	40501875	BLHNHXMOXWLITP-UHFFFAOYSA-N	316.379	0.801	0	40	DCAB	
O=C(NCc1ccco1)[C@H]1CCCN1CC(=O)N1CCOCC1	32804083	YUWBQSXPBFBIJT-CQSZACIVSA-N	321.377	0.219	0	40	DCAB	
COc1cccc(CNC(=O)CCC(=O)N2CCOCC2)c1	33028979	GPHQVFFNTSGHTO-UHFFFAOYSA-N	306.362	0.950	0	40	DCAB	
CC(=O)[C@@H]1[C@@H](c2cccnc2)NC(=O)N[C@@]1(O)C(F)(F)F	23633540	BIEHCHUXQPTPAS-KKZNHRDASA-N	303.240	0.892	0	40	DCAB	
Cc1nn([C@@H](C)C(=O)NN2CCOCC2)cc1Br	2775046	RJODOKPYVVEOBH-VIFPVBQESA-N	317.187	0.878	0	40	DCAB	
CNC(=O)CN1CCC(NC(=O)Cc2ccc(F)cc2)CC1	25227490	NDUAZUQLSAPOKU-UHFFFAOYSA-N	307.369	0.695	0	40	DCAB	
CCNC(=O)c1cc(C2CC2)nc2c1c(=O)[nH]c(=O)n2CC	56491817	HFBKTHHBAPPMAG-UHFFFAOYSA-N	302.334	0.732	0	40	DCAB	
C[C@@H]1COCCN1S(=O)(=O)c1ccc2c(c1)NC(=O)CO2	26846987	VGDQFJAOBHDJBW-SECBINFHSA-N	312.347	0.427	0	40	DCAB	
Cc1ccnc2nc(C(=O)OCC(=O)N3CCCCCC3)nn12	8346142	YNESWRZAXAZZAV-UHFFFAOYSA-N	317.349	0.992	0	40	DCAB	
Cc1cccnc1NC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1	12554791	FDEPUPYZRWTZDN-UHFFFAOYSA-N	318.358	0.826	0	40	DCAB	
CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H]2[C@H]1N2C(N)=O	104169307	ODTKOMKBBFSQHL-VNDIOYQPSA-N	306.318	0.603	0	40	DCAB	
C[C@@H](NC(=O)N1CCN(c2cnccn2)CC1)[C@@H]1CCCO1	26397981	AAGAWQJZNCNENB-OLZOCXBDSA-N	305.382	0.876	0	40	DCAB	
O=C1NC(C(F)(F)F)=N/C1=C1/NC(C(F)(F)F)=NC1=O	104158832	IRPGPGNSCBAQSL-OWOJBTEDSA-N	300.118	0.379	0	40	DCAB	
CCO[C@@H]1C[C@@H](N2CCN(C(=O)C(=O)NC3CC3)CC2)C1(C)C	95457046	PBBMIRPCSWACDX-ZIAGYGMSSA-N	323.437	0.613	0	40	DCAB	
CCN(C[C@H]1CN([C@@H]2CCOC2=O)CCO1)c1cccnn1	84774588	ZAQRKRRRCJYRIO-QWHCGFSZSA-N	306.366	0.319	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccc(C(N)=O)cc1	14254782	PPYUUNHLOPFVSP-NSHDSACASA-N	311.363	0.148	0	40	DCAB	
COC(=O)C1=NN[C@]2(C)C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12	4897987	MJVRDYGXWVKTPB-OTYXRUKQSA-N	321.720	0.720	0	40	DCAB	
CN(C)CCN1C[C@H](C(=O)Nc2ccc3[nH]ncc3c2)CC1=O	81245290	FIGNIJVTRKKNDH-GFCCVEGCSA-N	315.377	0.912	0	40	DCAB	
CC1CCN(C[C@H](O)CN2CCC[C@@H]2Cn2cncn2)CC1	69597849	VBVVFWKVGKKUQQ-CVEARBPZSA-N	307.442	0.835	0	40	DCAB	
CCCCS(=O)(=O)N1CCN(C(=O)CN(CC)CC)CC1	69632263	QXEYULKJBALPEZ-UHFFFAOYSA-N	319.471	0.602	0	40	DCAB	
COCCN(C)CCNC(=O)N1CCC[C@@H]2CN(C)CC[C@H]21	95996322	DUEQEMMRQUYRTO-HUUCEWRRSA-N	312.458	0.690	0	40	DCAB	
Cc1noc(COCC(=O)N2C[C@@H](C)[C@@H](N3CCOCC3)C2)n1	76054107	HRAIEBCSZLJICE-YPMHNXCESA-N	324.381	0.074	0	40	DCAB	
Cc1nc(C(=O)NS(=O)(=O)c2cnn(C)c2C)c(C)s1	408479411	GBMAJHNIVAODML-UHFFFAOYSA-N	314.392	0.921	0	40	DCAB	
COc1c[nH]c(C(=O)N2CCN(c3ccccn3)CC2)cc1=O	524733651	AAPXIVFAKVCIMH-UHFFFAOYSA-N	314.345	0.741	0	40	DCAB	
COCCn1ccc(=O)c(OCC(=O)N=c2cc[nH]cc2)c1C	524733494	OAFFKMARNSVOIR-UHFFFAOYSA-N	317.345	0.638	0	40	DCAB	
O=C(NC[C@H]1OC[C@@H](NC2CCOCC2)[C@@H]1O)C1CCCC1	77264013	HUSODUJTSDCKDK-KFWWJZLASA-N	312.410	0.190	0	40	DCAB	biogenic,in-vitro
O=S1(=O)CC[C@@H](N(CCO)[C@@H](O)c2ccc(Cl)cc2)C1	217373281	ZJNCKEJRNMZBRR-OLZOCXBDSA-N	319.810	0.812	0	40	DCAB	
CN(CC(=O)N1CCOCC1)Cn1ccc(C(F)(F)F)n1	78919599	QMTBVFIYSQWKNG-UHFFFAOYSA-N	306.288	0.650	0	40	DCAB	
O=C(O)/C=C\C(=O)Nc1ccccc1C(=O)N1CCOCC1	30755539	KSSVCKCLSNBZLR-WAYWQWQTSA-N	304.302	0.738	0	40	DCAB	
O=C1C[C@H](N[C@H]2CCS(=O)(=O)C2)C(=O)N1c1ccccc1	36853107	WBHBBEUMIDCPBF-JQWIXIFHSA-N	308.359	0.095	0	40	DCAB	
COc1c(C(=O)NCCO)nnn1Cc1ccccc1Cl	96183550	HLGFZHVKVZLIRJ-UHFFFAOYSA-N	310.741	0.711	0	40	DCAB	
Cn1cc(CN2CCN(Cc3cccc(F)c3)C(=O)C2)nn1	330510129	AULONZACMOZTOR-UHFFFAOYSA-N	303.341	0.799	0	40	DCAB	
O=C(O)CN1CCC[C@@]2(COCCN(c3cnccn3)C2)C1	96229359	SACURAGUYALUTD-OAHLLOKOSA-N	306.366	0.480	0	40	DCAB	
CNC(=O)[C@H]1C[C@@H]2CN(C(=O)NCc3cccc(F)c3)C[C@H]1O2	96252754	DSGAQNSOFWPPAO-HZSPNIEDSA-N	321.352	0.871	0	40	DCAB	
COc1cccc(O[C@@H]2C[C@@H](NC(C)=O)[C@H](N(C)C)[C@H]2O)c1	257256729	KMPWASRYACDSLO-WCVJEAGWSA-N	308.378	0.642	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCC(C)(c3cc[nH]n3)CC2)c1	257340470	ZGHFHLHYAZDLTB-UHFFFAOYSA-N	309.395	0.886	0	40	DCAB	
O=C(Cn1cccnc1=O)N[C@H]1CCCN(c2ccccn2)C1	257232093	GJJZHRSDUYYPOH-ZDUSSCGKSA-N	313.361	0.424	0	40	DCAB	
Cc1cnc(OC2CCN(C(=O)[C@H]3CNCCN3C)CC2)nc1	1548567484	QGFZANHGXVRPLM-CQSZACIVSA-N	319.409	0.058	0	40	DCAB	
CN(C1CCN(c2ncnc3ncn(C)c23)CC1)S(C)(=O)=O	1166921266	MFBMMWHOTQESCT-UHFFFAOYSA-N	324.410	0.224	0	40	DCAB	
O=C([C@@H]1CCCCO1)N1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1	1065990474	OGKZLXNHJDROBL-MJBXVCDLSA-N	302.378	0.940	0	40	DCAB	
Cc1cc(=O)n(CC(=O)N2CC(COc3cccnc3)C2)cn1	1775996151	XPFCZRIPIHWCGG-UHFFFAOYSA-N	314.345	0.484	0	40	DCAB	
NC(=O)CN1CC[C@H](Oc2ccncc2Br)C1	1776001566	IXKCIRHJKFPKFK-QMMMGPOBSA-N	300.156	0.783	0	40	DCAB	
CC(C)NC(=O)[C@H](C)N1CCN(CC(=O)N2CCCC2)CC1	60943087	WNZKWDMURJPRNR-AWEZNQCLSA-N	310.442	0.140	0	40	DCAB	
Cc1nc(CN(C)[C@H]2CCN(C[C@H](O)Cn3cccn3)C2)no1	76047289	NYERKXUJCINVLX-KBPBESRZSA-N	320.397	0.142	0	40	DCAB	
O=C(Cn1cc(I)cn1)N1CCOCC1	79903848	RTMQNMSNHSUVNC-UHFFFAOYSA-N	321.118	0.347	0	40	DCAB	
OCCN(CCO)c1nc2nonc2nc1Nc1ccccc1	5741128	ZCUKDMLWSGMBSA-UHFFFAOYSA-N	316.321	0.547	0	40	DCAB	
CCNS(=O)(=O)[C@H]1CCN(c2nccnc2OCC)C1	543756700	CTGMEASMCYTNAE-JTQLQIEISA-N	300.384	0.393	0	40	DCAB	
O=C(N[C@H]1CCN(c2ccc3nncn3n2)C1)O[C@@H]1CCOC1	390832477	ZPMGRYURZZAXQP-WDEREUQCSA-N	318.337	0.218	0	40	DCAB	
O=C(CN1C(=O)CCC1=O)NCCn1cc(-c2ccoc2)cn1	575615376	OHFZGMSGXPDFFP-UHFFFAOYSA-N	316.317	0.408	0	40	DCAB	
Cc1c(C(=O)NCCN2CCOCC2)cnn1-c1ccccn1	40506032	PYGJXHNHNGZGCQ-UHFFFAOYSA-N	315.377	0.638	0	40	DCAB	
C[C@H](C(=O)NC[C@H]([C@@H]1CCOC1)N1CCOCC1)n1cccn1	40520995	QPJAJKFOCYWIJB-RBSFLKMASA-N	322.409	0.298	0	40	DCAB	
Cc1ccnn1CCNc1c(NCCCN(C)C)c(=O)c1=O	101678360	TUOFOWVGQBHSKF-UHFFFAOYSA-N	305.382	0.263	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CCNC(=O)C2)c2ccccc12	32404354	BGYHPCCUXIVRAR-UHFFFAOYSA-N	320.370	0.969	0	40	DCAB	
C[C@@H](NC(=O)CSc1n[nH]c(=O)[nH]c1=O)[C@@H]1C[C@H]2CC[C@H]1C2	102181512	QYRXYOSFSMCGSU-KATARQTJSA-N	324.406	0.491	0	40	DCAB	
O=S(=O)(NCCCn1cncn1)c1cccc2nsnc12	32916555	SUQBDQKLXOYWIE-UHFFFAOYSA-N	324.391	0.651	0	40	DCAB	
O=C(CC[C@H]1NC(=O)NC1=O)NC[C@@H]1COc2ccccc2C1	41997845	OMXWUMYFZLSYIQ-ZYHUDNBSSA-N	317.345	0.342	0	40	DCAB	
Cc1cnn(CC(=O)N2N=C(C(F)F)C[C@]2(O)C(F)F)c1	6790126	ZTIMENVUONOLJL-NSHDSACASA-N	308.235	0.999	0	40	DCAB	
NC(=O)C1CCN(CC(=O)NCCc2ccc(F)cc2)CC1	7435779	CNTUNOUSSDFZAX-UHFFFAOYSA-N	307.369	0.682	0	40	DCAB	
O=C(CCn1cnc2sccc2c1=O)O[C@H]1CCOC1=O	12869966	SOSJMSCQVSBUJR-VIFPVBQESA-N	308.315	0.707	0	40	DCAB	
S=C(NNC(=S)N1CCOCC1)N[C@@H]1C=CCCC1	13547317	PGDKRKRCDZPGFJ-SNVBAGLBSA-N	300.453	0.681	0	40	DCAB	
O=C(C[C@@H]1C(=O)Nc2ncnn21)Nc1ccc2c(c1)OCO2	13693532	FRHYUAFTOMVWFE-MRVPVSSYSA-N	301.262	0.529	0	40	DCAB	
COc1ccccc1N1C(=O)C[C@@H](SC[C@@H](N)C(=O)O)C1=O	16899793	FADSONIQLNPMBX-LDYMZIIASA-N	324.358	0.472	0	40	DCAB	
CCCNC(=O)C(=O)NCCN1CCO[C@H](c2ccccc2)C1	17286101	SBJMCJMSDHIOBV-HNNXBMFYSA-N	319.405	0.702	0	40	DCAB	
CSCC[C@@H]1NC(=O)N(CC(=O)N[C@@H](C)C(C)C)C1=O	20823631	MGBWCHCVSRQOHR-UWVGGRQHSA-N	301.412	0.821	0	40	DCAB	
Cc1csc(N2CCN(C(=O)[C@H](C)n3cncn3)CC2)n1	30701866	AOMUSLDOHRDNAZ-NSHDSACASA-N	306.395	0.953	0	40	DCAB	
O=S1(=O)CC[C@H](CNS(=O)(=O)c2ccccc2F)C1	37982259	LLTPLRJWMRWOGF-SECBINFHSA-N	307.368	0.539	0	40	DCAB	
COc1ccc(NC(=O)C(=O)NCc2c(C)nn(C)c2C)cn1	40286028	YNFQNONYEGXQCF-UHFFFAOYSA-N	317.349	0.695	0	40	DCAB	
O=C(C[C@H]1Cn2ncnc2NC1=O)Nc1ccc2c(c1)OCO2	40386621	UQJJUCMNXZSEHC-QMMMGPOBSA-N	315.289	0.604	0	40	DCAB	
CC[C@H](C)NC(=O)CN1CCN(Cc2nc(C3CC3)no2)CC1	40497206	ZXLCYBDEZIVRLJ-LBPRGKRZSA-N	321.425	0.979	0	40	DCAB	
O=C1C[C@H](C(=O)N[C@@H]2CCS(=O)(=O)C2)c2ccccc2N1	44894781	KGIKJVUPDROMIJ-KOLCDFICSA-N	308.359	0.416	0	40	DCAB	
Cc1cc(=O)n2nc(NCC(=O)NCc3ccco3)sc2n1	44897122	DTLOOYJSUJDUNN-UHFFFAOYSA-N	319.346	0.781	0	40	DCAB	
Cc1cnc(NC(=O)CN(C)[C@H]2CCS(=O)(=O)C2)s1	44910028	LSAFSHHNXUBLRQ-VIFPVBQESA-N	303.409	0.509	0	40	DCAB	
Cc1cc(C)n(C[C@H](C)CNC(=O)NCCN2CCOCC2)n1	44946695	UYXRPSZRVPHSFV-CYBMUJFWSA-N	323.441	0.767	0	40	DCAB	
O=C(NCc1cc[nH]n1)N[C@@H]1CCCN(c2ncccn2)C1	48273704	JVEHDRWGCXSRNA-GFCCVEGCSA-N	301.354	0.668	0	40	DCAB	
CCn1cnnc1CNC(=O)N[C@@H]1c2ccccc2C[C@@H]1O	48273763	MSPKFDRLZGKOQI-GXTWGEPZSA-N	301.350	0.756	0	40	DCAB	
O=C1NC(=O)[C@@H](CC(=O)N2CCC(Oc3ccccc3)CC2)N1	56377631	HRPUJIFARIHAQD-CYBMUJFWSA-N	317.345	0.655	0	40	DCAB	
CC(=O)c1ccccc1NCC(=O)N1CCN(C(C)=O)CC1	58126537	BPXMYJGSJHBJFX-UHFFFAOYSA-N	303.362	0.992	0	40	DCAB	
CCNC(=O)NC(=O)CN1C(=O)N[C@@](C)(c2ccc(C)o2)C1=O	58283291	ISGVZKPXNLBPDR-AWEZNQCLSA-N	322.321	0.201	0	40	DCAB	
CN(C)C(=O)[C@@H]1CCCN(c2nnnn2-c2ccccc2)C1	58296171	JXYZNCAYDQUFNH-GFCCVEGCSA-N	300.366	0.967	0	40	DCAB	
Cc1ccccc1CN(C)C(=O)CN1CCN(C[C@H](C)O)CC1	70021164	FNYKBACEGXIXMV-INIZCTEOSA-N	319.449	0.952	0	40	DCAB	
O=C(C[C@@H]1NC(=O)N(c2ccc(F)cc2)C1=O)N1CCOCC1	71800148	SMJQOYRFCLFHLZ-LBPRGKRZSA-N	321.308	0.499	0	40	DCAB	
Cc1cc(C(=O)NCCn2nnn(-c3cccs3)c2=O)on1	72341040	QAJGFKUYAOHAAG-UHFFFAOYSA-N	320.334	0.217	0	40	DCAB	
O=S(=O)(c1ccccc1)N1CCN(CCn2ccnc2)CC1	75158037	AJJZOGXHEJGSAF-UHFFFAOYSA-N	320.418	0.890	0	40	DCAB	
C[C@@H]1CN=C(N2CCN(C[C@H](O)Cn3cccn3)CC2)S1	79497136	HDPNWYWAENKUIG-OLZOCXBDSA-N	309.439	0.353	0	40	DCAB	
Cc1ccc(CC(=O)N2CCO[C@@H](c3nc(C)n[nH]3)C2)cn1	84191219	ZBWOAQPMXBUREN-CYBMUJFWSA-N	301.350	0.959	0	40	DCAB	
CC[C@@H]1CN(C(=O)C2(C(=O)NC)CCC2)CCN1CCOC	84736486	FYOGXOVVZCCTDD-CYBMUJFWSA-N	311.426	0.472	0	40	DCAB	
CCn1cc(S(=O)(=O)N2CC[S@](=O)C(C)(C)C2)cn1	89309891	SLBABAVYUKAEHN-GOSISDBHSA-N	305.425	0.435	0	40	DCAB	
Cc1cc(CN2CCN(C(=O)NC[C@@H]3CCOC3)CC2)no1	89604815	RDPAITXNVADUJF-ZDUSSCGKSA-N	308.382	0.847	0	40	DCAB	
CCOc1ccc(S(=O)(=O)N[C@H]2CCC(=O)NC2=O)cc1	89756446	DMAPKFNSCVXLQU-NSHDSACASA-N	312.347	0.169	0	40	DCAB	
C[C@@H](CNS(=O)(=O)N1CCOCC1)N1CCCC[C@H]1C	89929746	YHEABSAPVWVBMY-OLZOCXBDSA-N	305.444	0.416	0	40	DCAB	
COCCCNC(=O)C(=O)Nc1c[nH]nc1-c1ccccn1	95461262	ITPFBKYGMHATFS-UHFFFAOYSA-N	303.322	0.563	0	40	DCAB	
c1nc(CN2CCC3(CC2)C[C@@H](N2CCOCC2)CO3)c[nH]1	96074147	XXESZDRZPBSXLL-OAHLLOKOSA-N	306.410	0.865	0	40	DCAB	
CCS(=O)(=O)N1Cc2nccn2C[C@H](Cn2cccn2)C1	96188592	ASIJVPAZLKYNSM-GFCCVEGCSA-N	309.395	0.561	0	40	DCAB	
O=C(c1ccco1)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1	96246526	ATELKAFWDWNSPW-YPMHNXCESA-N	300.318	0.799	0	40	DCAB	
O=C(Cn1nc2c(cc1=O)CCCC2)NCC1CCOCC1	96344366	RKUBIKJMEIMSRS-UHFFFAOYSA-N	305.378	0.665	0	40	DCAB	
C[S@](=O)C[C@H](NC(=O)c1nccnc1N)c1ccccc1	96445512	YSFNWIYMVSOGBS-WIUDPPPLSA-N	304.375	0.908	0	40	DCAB	
CC(C)Cn1ncnc1CN1CCC[C@@H]1C(=O)N1CCOCC1	96497113	HAPXSPJGTKUYHQ-CQSZACIVSA-N	321.425	0.757	0	40	DCAB	
COCCCNC(=O)CCc1ccc(S(N)(=O)=O)cc1	105716093	XBJXDEPDKYJJOM-UHFFFAOYSA-N	300.380	0.419	0	40	DCAB	
Cn1cc([C@H]2CCCN2CC(=O)N[C@H]2CCCCNC2=O)cn1	106655091	BEEAVARTTSRJEE-UONOGXRCSA-N	319.409	0.342	0	40	DCAB	
O=C(O)c1ccc(NCCCO)c(S(=O)(=O)NC2CC2)c1	217440744	RCEJPJOOBRJKJB-UHFFFAOYSA-N	314.363	0.620	0	40	DCAB	
Cc1ccc(=O)n(CC(=O)N2CCC[C@@H](c3ccn[nH]3)C2)n1	257265039	LXAPRSSGVGNHQV-GFCCVEGCSA-N	301.350	0.681	0	40	DCAB	
CN1[C@H]2C[C@@H](OC(=O)[C@](O)(CO)c3ccccc3)C[C@@H]1[C@@H]1O[C@H]12	261362714	JEJREKXHLFEVHN-ODIPTECFSA-N	319.357	0.022	0	40	DCAB	
O=C1NCCN1C(=O)NC[C@](O)(c1ccoc1)c1ccco1	390826193	FFQLOHBLGHHNNZ-AWEZNQCLSA-N	305.290	0.843	0	40	DCAB	
CN1CCC[C@@H](NC(=O)NCc2nnc(C3CC3)s2)C1=O	528020532	WPKLFDISQBZAJE-SECBINFHSA-N	309.395	0.836	0	40	DCAB	
Cn1cc(NC(=O)c2ccc3c(c2)C(=O)NC3=O)c(C(=O)O)n1	575410978	VSOFRQPYSOPRCG-UHFFFAOYSA-N	314.257	0.254	0	40	DCAB	
COC[C@@]1(CC(N)=O)CCCN1C(=O)Cn1cc(Cl)cn1	585277552	IPOHIWCUAVIOJK-ZDUSSCGKSA-N	314.773	0.420	0	40	DCAB	
CNC(=O)CC[C@@]1(O)CCCN(C(=O)Cc2ccc(C)cn2)C1	585277558	NADXAPNBFNEXLH-KRWDZBQOSA-N	319.405	0.812	0	40	DCAB	
Cn1cc(S(=O)(=O)NC[C@]2(O)CCCc3occc32)cn1	1565522612	LSHIVWIVDALDEF-CYBMUJFWSA-N	311.363	0.516	0	40	DCAB	
Cn1c(N2CCO[C@H](C(=O)NC3CC3)C2)nc2cccnc21	1889085277	ZLMDOJYPXCHVAS-LBPRGKRZSA-N	301.350	0.452	0	40	DCAB	
CCOC(=O)[C@H]1[C@H]2C=C[C@]3(CN(C[C@H]4CCCO4)C(=O)[C@H]13)O2	490415	XEPQPPSBVXFJOA-XRMRDTNMSA-N	307.346	0.511	0	40	DCAB	biogenic
COc1ccccc1CNC(=O)CSc1nc(N)nc(N)n1	3393674	XJEQSMCPHUEXOX-UHFFFAOYSA-N	320.378	0.453	0	40	DCAB	
CNC(=O)c1nn(-c2ccc(OC)cc2)s/c1=N\C(C)=O	16948760	MGKJUYYNAJORSW-SQFISAMPSA-N	306.347	0.749	0	40	DCAB	
CCN(CC(=O)NC(C)(C)C)C(=O)CN1CSCC1=O	22612796	UTJMEYJEYSIUPH-UHFFFAOYSA-N	301.412	0.283	0	40	DCAB	
COc1ccc(F)cc1C(=O)O[C@H](C)C(=O)N1CCNC1=O	23578866	XFOCEYIWATXAOW-MRVPVSSYSA-N	310.281	0.931	0	40	DCAB	
CS(=O)(=O)NCCNC(=O)c1ccc(-n2cccc2)cc1	29681669	LHVAQRQPFLWUET-UHFFFAOYSA-N	307.375	0.756	0	40	DCAB	
Cc1nc(C)c(CC(=O)N[C@@H](C)CN2CCCCC2)c(=O)[nH]1	32664517	GNKOHGNLTLXFDJ-NSHDSACASA-N	306.410	0.920	0	40	DCAB	
C[C@@H](CC(=O)O)NS(=O)(=O)c1cccc2nsnc12	37413174	GZZSJCCQRGANRW-LURJTMIESA-N	301.349	0.833	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)N[C@H](C)CN1CCOCC1	40528150	NPIQXGPVTRRNEL-SECBINFHSA-N	303.384	0.290	0	40	DCAB	
C[C@@]1(C(=O)NCCn2cccn2)Oc2ccccc2NC1=O	40776579	UAPLAXOBFXXCEX-HNNXBMFYSA-N	300.318	0.789	0	40	DCAB	
CC(C)(C)c1nc(CN2CCN(CC(=O)NC3CC3)CC2)no1	46037699	JNOAFTJATJLISZ-UHFFFAOYSA-N	321.425	0.763	0	40	DCAB	
O=C(NCc1ccc(N2CCOCC2)nc1)c1cnns1	47414241	AICNWXZLUYBDBC-UHFFFAOYSA-N	305.363	0.700	0	40	DCAB	
CCC(C)(C)NC(=O)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1	47666054	PHHCXCFRFBKONN-WDEREUQCSA-N	316.423	0.327	0	40	DCAB	
CC(C)CN1C[C@@H](C(=O)N[C@@H](C)c2nnc3n2CCC3)CC1=O	48253505	YSDGKYDPVSZEDC-RYUDHWBXSA-N	319.409	0.906	0	40	DCAB	
CC(C)c1cc(C(=O)N2CCC[C@H](NS(C)(=O)=O)C2)n[nH]1	52823212	QCYFLTSTNIGZRN-JTQLQIEISA-N	314.411	0.687	0	40	DCAB	
COc1ccnc(N2CCN(C(=O)CCCNC(C)=O)CC2)n1	57253851	RYJFIBRDYBSQLX-UHFFFAOYSA-N	321.381	0.050	0	40	DCAB	
C[C@@H](C(=O)NC(=O)NC(C)(C)C)N1CCC(n2cncn2)CC1	58166848	RXZVPISHIREZIU-NSHDSACASA-N	322.413	0.928	0	40	DCAB	
CCOC(=O)[C@H](C)N1CCN(CC(=O)N2CCCCC2)CC1	65209128	VPTZCJXVHJAZKP-AWEZNQCLSA-N	311.426	0.568	0	40	DCAB	
COc1cc(CNC(=O)[C@@H](C)SC)ccc1OCC(N)=O	65479153	DGEXZEDPMJLCFK-SECBINFHSA-N	312.391	0.927	0	40	DCAB	
CCNC(=O)N1C[C@@H]2OCC(=O)N(Cc3ccccc3)[C@@H]2C1	67897446	SQJNRLQQJPNDNR-KGLIPLIRSA-N	303.362	0.828	0	40	DCAB	biogenic,in-vitro
CC(C)COCCCNS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1	69414828	RQYIMCNVGSAUSZ-CHWSQXEVSA-N	308.444	0.993	0	40	DCAB	
O[C@H](COC[C@@H]1CCCO1)CN1CCCC[C@@H]1Cn1cncn1	71877023	FVJUPHLRWSUWDD-PMPSAXMXSA-N	324.425	0.689	0	40	DCAB	
CCn1ccnc1CN1CCN(C[C@@H]2CN(C)CCO2)CC1	72279887	NPTCDKCRTPUZGW-HNNXBMFYSA-N	307.442	0.351	0	40	DCAB	
CCn1ccnc1CN1CCC[C@@H]([C@@]2(C)NC(=O)NC2=O)C1	72300727	LYXQXWBKSXYBJK-IAQYHMDHSA-N	305.382	0.713	0	40	DCAB	
O=S(=O)(c1cccnc1)N1CCN(CCn2ccnc2)CC1	75158038	HIVBFMLCIHZBST-UHFFFAOYSA-N	321.406	0.285	0	40	DCAB	
CCn1cc(S(=O)(=O)N[C@H]2CCCN(CCOC)C2)cn1	78532899	VKEXDVXMRNFZDZ-LBPRGKRZSA-N	316.427	0.292	0	40	DCAB	
Cc1n[nH]c([C@@H]2CN(CC(=O)Nc3c(C)n[nH]c3C)CCO2)n1	78892485	WTUGNJIEEKZSOM-NSHDSACASA-N	319.369	0.465	0	40	DCAB	
O=S(=O)(C1CC1)N1CCN(C[C@@H](O)c2ccco2)CC1	85467166	LHPOGWNRRUDSON-GFCCVEGCSA-N	300.380	0.423	0	40	DCAB	
C[C@@H]1CC(C)(C)C[C@@](CO)(NC[C@H](O)CN2CCOCC2)C1	95432073	ZDQYAIQNQOZSQV-VYDXJSESSA-N	314.470	0.846	0	40	DCAB	
CCOC(=O)C(C)(C)C(=O)N1CCN(c2cnccn2)CC1	95447706	GKHIOROGQJDOSC-UHFFFAOYSA-N	306.366	0.715	0	40	DCAB	
O=C(C[C@H]1CC(=O)Oc2ccccc21)NCCN1CCOCC1	95473081	AGLQIDHTKFBKBA-ZDUSSCGKSA-N	318.373	0.918	0	40	DCAB	
CCNC(=O)[C@@H]1CCCN1[C@@H](C(=O)NC)c1cccc(O)c1	96113049	NQJMFCYDGCWUDZ-UONOGXRCSA-N	305.378	0.780	0	40	DCAB	biogenic,in-vitro
O=C(NCCN1CCOCC1)c1noc(-c2ccccc2F)n1	96125570	BVKQPJWTIKKNMA-UHFFFAOYSA-N	320.324	0.938	0	40	DCAB	
COC[C@@H]1CCC2(CCN(S(=O)(=O)N(C)C)CC2)N1C	96209809	RLDNNGWAGAKZBS-LBPRGKRZSA-N	305.444	0.368	0	40	DCAB	
CCS(=O)(=O)N1CCCn2c(nnc2Cn2cccc2)C1	96259644	DSICITDOUUXDBR-UHFFFAOYSA-N	309.395	0.683	0	40	DCAB	
Cc1nn(C)c(C)c1OC(=O)CCn1nc2ccccn2c1=O	96424027	XJJQZGOKHNZYAN-UHFFFAOYSA-N	315.333	0.842	0	40	DCAB	
Cc1ccccc1CCNC(=O)CN1CCN(CCO)CC1	96794833	VCUTVLVMUJESQK-UHFFFAOYSA-N	305.422	0.264	0	40	DCAB	
CN(C[C@H](O)CN1CCOCC1)C(=O)c1cc2sccc2[nH]1	97105862	FMOIXLVLZYXBPE-NSHDSACASA-N	323.418	0.995	0	40	DCAB	
O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)Nc1ncn[nH]1	206242536	IYJBDSBMSYMUQY-KHQFGBGNSA-N	310.383	0.469	0	40	DCAB	
Cn1cccc(C(=O)N2CC[C@@H](Oc3cnccn3)C2)c1=O	225792005	DTQMUOKFCDKAOR-LLVKDONJSA-N	300.318	0.469	0	40	DCAB	
COc1ccc(S(=O)(=O)N2[C@H]3CC[C@H]2CC(=O)NC3)cc1	247904518	GYRVLRUPTYJHAV-QWRGUYRKSA-N	310.375	0.737	0	40	DCAB	
CN1CCN(C(=O)CCOc2ccccc2)[C@@H](C(=O)N(C)C)C1	257227033	FNIRMOXNLLGXGD-OAHLLOKOSA-N	319.405	0.686	0	40	DCAB	
COc1ccc(S(=O)(=O)N(C)[C@@H]2CCC[C@@H](O)[C@@H]2O)cc1	257262701	LMMFDEFGYGFZLW-MGPQQGTHSA-N	315.391	0.590	0	40	DCAB	
CO[C@H]1CN(C(=O)c2cnc(N(C)C)nc2)CC[C@@]12CCCO2	257297760	RISBCZGTWZRERG-BBRMVZONSA-N	320.393	0.953	0	40	DCAB	
CN(C)c1nc(CNC(=O)c2cccs2)nc(N(C)C)n1	575604275	VSSFDNQMGDBBEA-UHFFFAOYSA-N	306.395	0.995	0	40	DCAB	
CNC(=O)C[C@@H]1CN(C(=O)c2cnccn2)Cc2ccnn21	585095335	OAATWXOGLLFRLT-LLVKDONJSA-N	300.322	0.006	0	40	DCAB	
CN(C)CCN1C[C@H]2CN(C(=O)CCc3ccc[nH]3)C[C@@H]2C1=O	1565545002	BLVLLWBTQCAMRR-ZFWWWQNUSA-N	318.421	0.426	0	40	DCAB	
Cn1cccc(C(=O)N2CCC[C@]3(CCC(=O)N3)CC2)c1=O	1614931601	GYBXRIAMNJJACQ-INIZCTEOSA-N	303.362	0.660	0	40	DCAB	
CCn1ccc(C(=O)N2CCO[C@@]3(CCCCN(C)C3=O)C2)n1	2037984884	QKRPNQRWBZWDEU-INIZCTEOSA-N	320.393	0.757	0	40	DCAB	
CN1CCCC[C@]2(CN(C(=O)CN3CCCC3)CCO2)C1=O	2037984908	RDTBSAXDEVSFFQ-INIZCTEOSA-N	309.410	0.322	0	40	DCAB	
CCOC(=O)C1=C(C)NC(=O)[C@H](C(N)=O)[C@H]1c1ccccc1	185559	RHLQQSZYRRFVJE-STQMWFEESA-N	302.330	0.839	0	40	DCAB	
O=C(O)/C=C/C(=O)C(=O)Nc1ccc(N2CCOCC2)cc1	5394856	KEQOOGVFFIIYDZ-AATRIKPKSA-N	304.302	0.672	0	40	DCAB	
Cc1cc(C)cc(C(=O)NCC(=O)OCC(=O)NC2CC2)c1	7159295	BZQKJJDWUKJDOM-UHFFFAOYSA-N	304.346	0.855	0	40	DCAB	
CCOC(=O)c1ccc(S(=O)(=O)N(C)CC(=O)NC)cc1	8225351	UPIGJJVXMGSGQW-UHFFFAOYSA-N	314.363	0.230	0	40	DCAB	
O=C(COC(=O)c1cccc(O)c1)NC(=O)NCC(F)(F)F	9337199	GITZDQRLBZAZCN-UHFFFAOYSA-N	320.223	0.937	0	40	DCAB	
CCN1CCC[C@H]1CNC(=O)CCNc1ncnc2[nH]cnc12	12322612	RCTADCSJXGLJEM-NSHDSACASA-N	317.397	0.755	0	40	DCAB	
COC(=O)c1ccc(CNC(=O)c2ccc(=O)n(C)n2)cc1	14019855	CWQNOLLFCUECSJ-UHFFFAOYSA-N	301.302	0.497	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCc2ccccc21	15879123	CUKFJMNFKLVZKM-UHFFFAOYSA-N	321.358	0.513	0	40	DCAB	
O=C(NCCN1CCOCC1)c1ccc(Cn2cccn2)cc1	32501842	PTNOGHKTTOCMDW-UHFFFAOYSA-N	314.389	0.993	0	40	DCAB	
Cn1ncc(C(=O)O)c1C(=O)Nc1ccc(C(=O)O)c(O)c1	36617531	SLPMSYSMJXURJX-UHFFFAOYSA-N	305.246	0.774	0	40	DCAB	
Cc1noc(C)c1CN(C)C(=O)N[C@H]1CCS(=O)(=O)C1	42870743	IOJFBTZOSCETCX-JTQLQIEISA-N	301.368	0.620	0	40	DCAB	
C[C@H]1COCCN1C(=O)Cn1nc(-c2cccs2)oc1=O	44916762	FUTLUXIREFDPGN-VIFPVBQESA-N	309.347	0.812	0	40	DCAB	
C[C@@H](CNS(=O)(=O)N1CCOCC1)N1CCC[C@@H](C)C1	44936207	XVIYCIQMWXWQAD-OLZOCXBDSA-N	305.444	0.273	0	40	DCAB	
CCOc1ncccc1CNC(=O)N[C@H]1CCS(=O)(=O)C1	48251583	QEJXNQMGTMDFPT-NSHDSACASA-N	313.379	0.467	0	40	DCAB	
C[C@H]1CN(C(=O)CCNc2ncnc3c2cnn3C)C[C@@H](C)O1	52445199	ZZRXCECZQRXLSN-PHIMTYICSA-N	318.381	0.801	0	40	DCAB	
CCCS(=O)(=O)NCc1cccc(CS(=O)(=O)NC)c1	58344735	AYVAHYIJWYUWBA-UHFFFAOYSA-N	320.436	0.565	0	40	DCAB	
Cn1ncc2c(=O)[nH]c(CN3CCO[C@@H]4CCCC[C@@H]43)nc21	65415517	MBOFAVLDYLZRMR-NWDGAFQWSA-N	303.366	0.800	0	40	DCAB	
CCN(CC(=O)N1CCNC(=O)C1)Cc1ccc(F)c(F)c1	65548450	RTYKOCLJASBXHU-UHFFFAOYSA-N	311.332	0.745	0	40	DCAB	
CNC(=O)Cn1nnc([C@H](NC(=O)c2ccccc2)C(C)C)n1	70005450	YLNPKVHSYGPMKY-CYBMUJFWSA-N	316.365	0.546	0	40	DCAB	
CN(CC(F)(F)F)C(=O)CN1CCN(C[C@@H]2CCCO2)CC1	71915606	NHCSVCSTBDADCI-LBPRGKRZSA-N	323.359	0.804	0	40	DCAB	
Cn1c(=O)c2c(nc(N)n2CCCc2ccccc2)n(C)c1=O	72226875	UEMSQYUULWLJJR-UHFFFAOYSA-N	313.361	0.649	0	40	DCAB	
C[C@@H](C(=O)NS(=O)(=O)N1CCOCC1)c1ccccc1F	72310658	CEHPIIUIRFZUJH-SNVBAGLBSA-N	316.354	0.622	0	40	DCAB	
COCC(=O)N1CCC(n2nnn(-c3ccccc3)c2=O)CC1	72335785	ZMMVLAKWQOPMJC-UHFFFAOYSA-N	317.349	0.239	0	40	DCAB	
CC(=O)NCc1cncc([C@H]2CCCN2C(=O)c2cc[nH]n2)n1	72379652	GEXGMANHSMGTRE-CQSZACIVSA-N	314.349	0.813	0	40	DCAB	
CC(=O)N1CCC[C@H]1[C@@H]1CCCN1CCN1C(=O)CNC1=O	75133590	RTCBBWZMXBCWDX-STQMWFEESA-N	308.382	0.014	0	40	DCAB	
C[C@@](O)(CNC(=O)C(=O)NCC(F)(F)F)c1cccs1	75155959	HEMYZOYOCSDCJS-SNVBAGLBSA-N	310.297	0.750	0	40	DCAB	
O=C(c1coc(Br)c1)N1CCN(CCO)CC1	78234079	WOLSJFCHZWYYRU-UHFFFAOYSA-N	303.156	0.792	0	40	DCAB	
COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1cc(F)ccc1F	83891537	KXCNQVLAVUNSCW-WPRPVWTQSA-N	321.301	0.262	0	40	DCAB	
CN(C)C(=O)[C@H]1COC2(CCN(Cc3cnn(C)c3)CC2)C1	96224873	XWGXAXIAANBBBN-CQSZACIVSA-N	306.410	0.879	0	40	DCAB	
CS(=O)(=O)C[C@H](NCC(=O)N1CCCC1)c1ccccc1	97033672	FHGGVCBOXLUXGR-AWEZNQCLSA-N	310.419	0.984	0	40	DCAB	
C[C@@H]1CCC[C@@]2(C1)[C@@H](C(N)=O)C(=S)NC(=O)[C@@H]2C(N)=S	170622653	DQBLGFLXWDJZAA-QRMHULIRSA-N	313.448	0.644	0	40	DCAB	
O=C(O)C[C@@H]1NC(=O)N(c2ccc(Cn3cncn3)cc2)C1=O	218710668	JSJRSWARIXOUCE-NSHDSACASA-N	315.289	0.226	0	40	DCAB	
COc1ccccc1C1=NO[C@@](C)(C(=O)NCC(=O)N(C)C)C1	222283487	FIOPETJKEWLIAE-MRXNPFEDSA-N	319.361	0.783	0	40	DCAB	
O=C1CCCN1Cc1cn(C2CN(C(=O)c3ccco3)C2)nn1	225630017	XYDPUSYFXROBHB-UHFFFAOYSA-N	315.333	0.691	0	40	DCAB	
CCOC(=O)[C@]1(C)N[C@H](c2cccs2)[C@@H]2C(=O)N(C)C(=O)[C@H]21	245230223	NPGQAVBZJYQQNO-JNIYBQFBSA-N	322.386	0.945	0	40	DCAB	
CS(=O)(=O)N1CC[C@H](Cc2nccnc2-c2cc[nH]n2)C1	257206579	BEBZZNPGLGYJTK-SNVBAGLBSA-N	307.379	0.691	0	40	DCAB	
CCOC[C@@H](O)CN1CCC(S(=O)(=O)N2CCCC2)CC1	330390975	ZNSZGPNYTNNLGP-ZDUSSCGKSA-N	320.455	0.274	0	40	DCAB	
Cc1cc(NC(=O)C2CN(c3cc(-n4cccn4)ncn3)C2)n[nH]1	390826164	DLAJQJFFGFNJKN-UHFFFAOYSA-N	324.348	0.769	0	40	DCAB	
O=C1CO[C@@H](CNC(=O)[C@@H]2CCCN2)[C@@H](c2ccccc2)N1	585285760	RTFBXBMXRPPDGC-KCQAQPDRSA-N	303.362	0.111	0	40	DCAB	
O=C(c1ccc(O)nn1)N1CCC[C@@H](Oc2ncc(F)cn2)C1	585341010	LPCPJOFTSNOTCD-SNVBAGLBSA-N	319.296	0.795	0	40	DCAB	
Cn1cc(S(=O)(=O)NC[C@H]2CCCN2c2ncccn2)cn1	618256066	CNMJEYOBQWUFFY-LLVKDONJSA-N	322.394	0.157	0	40	DCAB	
COc1cc(C(=O)N2CCC3(CC(NC(=O)N(C)C)C3)C2)on1	1565543965	MDDAMPIJKVQJFZ-UHFFFAOYSA-N	322.365	0.949	0	40	DCAB	
COCCn1cnc2c1CCN1CCN(C(=O)C3(F)CC3)C[C@@H]21	1565552150	LZSZYZXLVUOEEJ-ZDUSSCGKSA-N	322.384	0.773	0	40	DCAB	
Cc1cc(C(=O)N2CC[C@@]3(COCC(=O)N(C)C3)C2)ccn1	2037985048	WDYOPLIHAYWHSC-INIZCTEOSA-N	303.362	0.711	0	40	DCAB	
CCCNS(=O)(=O)c1ccc(OCC(=O)NCC)cc1	6880390	KJNQJPOAAUPFJL-UHFFFAOYSA-N	300.380	0.890	0	40	DCAB	
COc1ccc(C(=O)NCC(=O)OCc2nnc(C)o2)cc1	7678242	UXHLZOYJVODPTH-UHFFFAOYSA-N	305.290	0.860	0	40	DCAB	
COc1cc(/C=C2\SC(=O)NC2=O)ccc1OCC(N)=O	9189298	IPCMWXZQHPWPDJ-YHYXMXQVSA-N	308.315	0.883	0	40	DCAB	
Cn1c(CN2CCC(c3cc[nH]n3)CC2)cc(=O)n(C)c1=O	58251517	PBHSOJUZLXANQJ-UHFFFAOYSA-N	303.366	0.187	0	40	DCAB	
CN(Cn1c(=O)n(C)c2ccccc21)[C@@H]1CCS(=O)(=O)C1	58356602	KYEKQWKGXWSQAY-LLVKDONJSA-N	309.391	0.416	0	40	DCAB	
CCCc1noc(COC(=O)CN2C(=O)NC(C)(C)C2=O)n1	28028404	RFQNGQKOEVITNV-UHFFFAOYSA-N	310.310	0.396	0	40	DCAB	
CC(=O)N1CCN(Cc2nnnn2Cc2ccccc2)CC1	29694258	FNDNZLIXVGBPAI-UHFFFAOYSA-N	300.366	0.386	0	40	DCAB	
CCN(C[C@H]1CCOC1)C(=O)[C@H]1CCCN(S(C)(=O)=O)C1	48263399	HDMCTXZLIPFLTO-OLZOCXBDSA-N	318.439	0.543	0	40	DCAB	
O=C1[C@@H]2[C@@H]3C=C[C@](CO)(O3)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2	100184962	OAXCOCSRTWIWQB-YPHNTLSLSA-N	315.281	0.221	0	40	DCAB	
CCn1nc2c(S(=O)(=O)N3CCCCC3)cccn2c1=O	67246201	YIPSWMLDDIMMCD-UHFFFAOYSA-N	310.379	0.691	0	40	DCAB	
O=C(CSc1nnnn1C1CC1)N[C@H]1CCN(C2CC2)C1	63114607	OQIWEECSMCRBHV-VIFPVBQESA-N	308.411	0.453	0	40	DCAB	
C[C@H](NC(=O)[C@@H]1CS[C@@H]2c3ccccc3C(=O)N12)C(=O)O	4084657	VFXAXQFWZWULTE-LCWDIZFYSA-N	306.343	0.846	0	40	DCAB	biogenic
COCCNC(=O)CN1C(=O)[C@@H](C)N(c2ccccc2)C1=O	14170299	IQLWZAMYKRJLPD-LLVKDONJSA-N	305.334	0.606	0	40	DCAB	
COC(=O)c1c(NC(=O)C(=O)N[C@H](C)CO)sc(C)c1C	71920375	YDGQSQVRSASNHG-ZCFIWIBFSA-N	314.363	0.587	0	40	DCAB	
CN(Cc1nnnn1C1CC1)[C@@H]1CCCN(c2cccnn2)C1	70040891	XLFHYRNVGWOFLG-CYBMUJFWSA-N	314.397	0.899	0	40	DCAB	
Cc1cnn(C[C@H]2CN(CC(=O)NC3CCOCC3)CCO2)c1	69421272	AESKISXIHZJALQ-OAHLLOKOSA-N	322.409	0.188	0	40	DCAB	
CC(C)(C)CNC(=O)[C@@H](CC(N)=O)NC(=O)OC(C)(C)C	84169853	JNMLZXHOVIJSLZ-SECBINFHSA-N	301.387	0.917	0	40	DCAB	
CCN1C[C@H](C(=O)N2CCC(Nc3cccnn3)CC2)CC1=O	69779840	BBFGHVUQVLQQQT-GFCCVEGCSA-N	317.393	0.748	0	40	DCAB	
Cn1cc([C@@H]2C[C@@H]2C(=O)N2CCN(CC(C)(C)O)CC2)cn1	69844774	ZBRQCBHYTWMNIG-KBPBESRZSA-N	306.410	0.439	0	40	DCAB	
CCOC(=O)c1cn(CCN2C(=O)c3ccccc3C2=O)nn1	72264961	FBIUDGWNZVJNCW-UHFFFAOYSA-N	314.301	0.751	0	40	DCAB	
COc1ccnc(N2CCN(Cc3nccn3C)[C@H](C)C2)n1	72276321	XLTOIYUIIYQDKP-GFCCVEGCSA-N	302.382	0.929	0	40	DCAB	
CCn1nc2c(cc1=O)CN(CC(=O)NCc1ccco1)CC2	72302257	BHFQWMZYDKLRHK-UHFFFAOYSA-N	316.361	0.531	0	40	DCAB	
CCCN1C[C@H](NC(=O)[C@@H]2COc3ccccc3O2)CC1=O	20996161	UVWMZPAZONTGRL-RISCZKNCSA-N	304.346	0.954	0	40	DCAB	
OCCN1CCN(C[C@@H](O)COC[C@H]2C[C@@H]3CC[C@H]2C3)CC1	35052946	SHXPZYFBFXCBKJ-YYIAUSFCSA-N	312.454	0.410	0	40	DCAB	
O=C(CCCn1cnnn1)Nc1ccc2c(c1)OCC(=O)N2	524733440	SEQHEGXHZLSPTI-UHFFFAOYSA-N	302.294	0.423	0	40	DCAB	
CC1(c2[nH]ncc2C(N)=O)CCN(C(=O)c2cnccn2)CC1	72388902	GPEVPJNBKGBJHT-UHFFFAOYSA-N	314.349	0.493	0	40	DCAB	
Cc1cc(NC(=O)C(=O)NC[C@]2(O)CCc3ccccc32)no1	75155747	AYERJKCGHWXSFU-MRXNPFEDSA-N	315.329	0.872	0	40	DCAB	
COC[C@H]1C(=O)NCC12CCN(C(=O)c1cnc(C)cn1)CC2	96207672	AVIOUOXIDCTCFJ-LBPRGKRZSA-N	318.377	0.400	0	40	DCAB	
CN(CCc1ccccc1)C[C@@H]1OC[C@H](NC(=O)C2CC2)[C@H]1O	514288953	LFWYSZUSCLVGKE-YESZJQIVSA-N	318.417	0.815	0	40	DCAB	biogenic,in-vitro
CS(=O)(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1	96098217	UOIOYBPUZIFTPR-UHFFFAOYSA-N	303.405	0.884	0	40	DCAB	
COC(=O)c1ncn(C[C@H](O)c2ccc(OC)cc2)c1CO	98211170	XESRYOLQZXAAJZ-ZDUSSCGKSA-N	306.318	0.904	0	40	DCAB	
CO[C@H](C)CS(=O)(=O)NC(=O)c1cccc(N(C)C)c1	252504773	VKYGRSQXNJNRHG-SNVBAGLBSA-N	300.380	0.847	0	40	DCAB	
CNc1nccnc1[C@@H]1CN(C(=O)c2cnccn2)CCO1	257316885	VHKPAUIDPCDKSB-NSHDSACASA-N	300.322	0.522	0	40	DCAB	
Cn1nccc1CCC(=O)N1CCO[C@H](c2cnccn2)C1	257245479	IPROEOOQEWMLKM-AWEZNQCLSA-N	301.350	0.743	0	40	DCAB	
O=C(C[C@@H]1C[C@H]2O[C@H](CNC3CCC3)[C@@H](O)[C@H]2O1)NC1CC1	604381026	BYXQRNMCPKDNFU-HGYYMRRCSA-N	310.394	0.083	0	40	DCAB	biogenic,in-vitro
O=C(N[C@@H]1CN(Cc2ccsc2)C[C@H]1O)c1cnccn1	257282706	OUXQSQZPMPMQJQ-CHWSQXEVSA-N	304.375	0.513	0	40	DCAB	
Cn1ncc(C(=O)NC[C@H]2CCS(=O)(=O)C2)c1-n1cccc1	44724124	BKHAMLYEQJTZIR-LLVKDONJSA-N	322.390	0.375	0	40	DCAB	
CCn1cnnc1CNS(=O)(=O)c1cccc(C(C)=O)c1	56066630	LLJTWMGELSLABD-UHFFFAOYSA-N	308.363	0.979	0	40	DCAB	
CC[C@@H]1CN(C(=O)C2CC2)[C@H](CO)[C@@H]1CN1CCN(C)CC1	1772594846	ANHQYWOTSSUDBU-FVQBIDKESA-N	309.454	0.489	0	40	DCAB	
COc1ccc2c(c1)C(=O)CC1(CCN(CC(N)=O)CC1)O2	12113659	RUBXIXXGAPWMAG-UHFFFAOYSA-N	304.346	0.980	0	40	DCAB	
COCC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCCCC1	12602445	GJEJFFGUQWRZLK-HRCADAONSA-N	309.454	0.945	0	40	DCAB	biogenic,in-vitro
CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@H](OC(C)=O)C[C@H]1OC(C)=O	13415741	MCRKABDCFOWPHD-SYQHCUMBSA-N	316.306	0.507	0	40	DCAB	
CC(=O)Nc1ccc(S(=O)(=O)NCc2cnn(C)c2)cc1	14249221	LZPXUJWPRMRWKI-UHFFFAOYSA-N	308.363	0.857	0	40	DCAB	
CCOC(=O)/C=C(\C(=O)OCC)n1cnc2c(N)ncnc21	16958834	RXMVDZXOYSVTIX-VMPITWQZSA-N	305.294	0.376	0	40	DCAB	
COCC(=O)NCCn1ncc(-c2cnccn2)c1C1CC1	19593020	SBXZSZHEKLUINL-UHFFFAOYSA-N	301.350	0.980	0	40	DCAB	
CN1C[C@H](C(=O)N2CCC[C@@H](Oc3cnccn3)C2)CC1=O	225475482	VEASELGWAUQJGP-VXGBXAGGSA-N	304.350	0.325	0	40	DCAB	
CN(C)C[C@H]1CO[C@@]2(COCCN(C(=O)c3cc[nH]n3)C2)C1	1565547180	LQOWMAGSFOZPLO-WFASDCNBSA-N	308.382	0.219	0	40	DCAB	
CCOC(=O)N1CCN(C(=O)c2cn(C)c(=O)cc2OC)CC1	225651812	ARAXGLRUZRZTOP-UHFFFAOYSA-N	323.349	0.308	0	40	DCAB	
Cc1ccc2c(c1)C(=O)N[C@@]1(CCC(=O)N(CC(=O)O)CC1)O2	12086559	OYCASMLQMPSXOK-INIZCTEOSA-N	318.329	0.911	0	40	DCAB	
CC(=O)N1CCc2cc(C(=O)NCCN3CCOCC3)ccc21	40475697	PWQVMVAKRNVOAA-UHFFFAOYSA-N	317.389	0.658	0	40	DCAB	
O=C(Cn1cnc2ccsc2c1=O)NC(=O)c1ccc[nH]1	32809266	BTSMXBDKDDKRIS-UHFFFAOYSA-N	302.315	0.743	0	40	DCAB	
CC(=O)N[C@H](C)C(=O)NCc1ccc(N2CCOCC2)nc1	25407311	WYMAWEXELUSQGU-LLVKDONJSA-N	306.366	0.059	0	40	DCAB	
Cc1nc(-c2ncccn2)sc1C(=O)N1CCNC(=O)C1	56114220	LASPGGNCKPGVMT-UHFFFAOYSA-N	303.347	0.481	0	40	DCAB	
O=C(O)CN1CCN(S(=O)(=O)c2c(F)cccc2F)CC1	35126664	ABLLNOZNQUBCSB-UHFFFAOYSA-N	320.317	0.356	0	40	DCAB	
COC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(CCCOC(C)C)C(=O)[C@H]13)O2	102812142	QUBYIAGDCXXOFL-RSUWNVLCSA-N	309.362	0.757	0	40	DCAB	
C[C@@H](C(N)=O)N(C)CCCOc1cccc(S(C)(=O)=O)c1	57910241	KWOXQSWILDNSIA-NSHDSACASA-N	314.407	0.665	0	40	DCAB	
NC(=O)[C@H]1CN(C(=O)COC(=O)C2CCC2)c2ccccc2O1	29274080	YZNABHQOCRQODH-CYBMUJFWSA-N	318.329	0.609	0	40	DCAB	
Cc1cc(CN2CCN(C(=O)[C@@H]3CC(=O)N(C)C3)CC2)on1	46178466	BPQSEHCYCCENJA-GFCCVEGCSA-N	306.366	0.106	0	40	DCAB	
Cc1csc(N2CCN(C(=O)[C@H]3CCN(C)C(=O)C3)CC2)n1	48165831	PJJCEFJABDHCIG-LBPRGKRZSA-N	322.434	0.969	0	40	DCAB	
Cn1c(=O)ccn(CC(=O)N2CCC[C@H]2c2cccs2)c1=O	48128713	ZMAAAEQNQLMLFE-NSHDSACASA-N	319.386	0.972	0	40	DCAB	
CN(C)C(=O)COC(=O)c1cc(S(C)(=O)=O)ccc1F	62589888	VKBGSVBPVSIVBE-UHFFFAOYSA-N	303.311	0.474	0	40	DCAB	
CC[C@@H](CNC(=O)Nc1cnn(CC(N)=O)c1)N1CCCC1	65449102	BJCRZKVBVGCKLK-LBPRGKRZSA-N	308.386	0.364	0	40	DCAB	
O=C(Cc1ccc(-n2cnnn2)cc1)N[C@H]1CCc2nccn2C1	65475837	ZPCBVKZWSVXLMK-ZDUSSCGKSA-N	323.360	0.533	0	40	DCAB	
NS(=O)(=O)c1ccc(NC(=O)N[C@@H]2CCN(C3CC3)C2)cc1	65536987	BLRPMIALKXHSPO-LLVKDONJSA-N	324.406	0.692	0	40	DCAB	
CC(=O)N[C@@H]1CCCN(C(=O)NCCNc2ccccn2)C1	65565498	BMEYRKXSQNWYNV-CYBMUJFWSA-N	305.382	0.804	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc(C(=O)NC[C@@H]2CCCO2)cc1	5558013	GHSONTCCFDLBNS-LBPRGKRZSA-N	312.391	0.846	0	40	DCAB	
CCS(=O)(=O)N(CC(=O)N(C)C)c1ccc2c(c1)OCO2	408706043	UBJWPRLDUAVVPE-UHFFFAOYSA-N	314.363	0.660	0	40	DCAB	
O=C1C(=O)N(CN2CCOCC2)c2cc3c(cc21)OCCO3	16077381	RZPMXTQLQLOVBP-UHFFFAOYSA-N	304.302	0.277	0	40	DCAB	
Cn1cnnc1SCC(=O)N[C@H](Cc1ccccc1)C(=O)O	7786614	IGUHZGFALXMFMP-LLVKDONJSA-N	320.374	0.719	0	40	DCAB	
CC(=O)N1CCC[C@H]1[C@@H]1CCCN1CC(=O)N1CCOCC1	71880506	NKYWBHUHENTBKI-GJZGRUSLSA-N	309.410	0.321	0	40	DCAB	
COc1ccc(C(=O)N2CCC[C@@H](N3CCNC3=O)C2)cn1	71830366	YTNYZJXCVZLBTH-GFCCVEGCSA-N	304.350	0.720	0	40	DCAB	
CC(=O)N1CCN(C(=O)CCNC(=O)c2ccc(C)nc2)CC1	69593875	OJFDZPFMCXHCBF-UHFFFAOYSA-N	318.377	0.201	0	40	DCAB	
Cc1cnn(C[C@H]2CCCN2CC(=O)N2CCO[C@H](C)C2)c1	69928722	RIKUNXFWGOREDD-HUUCEWRRSA-N	306.410	0.903	0	40	DCAB	
C[C@@]1([C@@H]2CCCN(CC(=O)NCC3CCC3)C2)NC(=O)NC1=O	72300680	MOFZTVBUWLTVPQ-WBMJQRKESA-N	322.409	0.213	0	40	DCAB	
C[C@H]1CCC[C@H](OCC(=O)NS(=O)(=O)c2ccnn2C)C1	408475620	GBXFBNGWZZYKJJ-QWRGUYRKSA-N	315.395	0.820	0	40	DCAB	
CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](C)N)C(C)C)C(=O)O	30836165	RFJNDTQGEJRBHO-MXWKQRLJSA-N	301.387	0.090	0	40	DCAB	
CNC(=O)c1cn[nH]c1[C@H]1CCCN1C(=O)c1cnn(C)c1	72388646	NSMOPYDUBCCZTA-LLVKDONJSA-N	302.338	0.480	0	40	DCAB	
CNC(=O)c1nn(-c2ccccn2)c2c1CS(=O)(=O)CC2	41070526	ASKPCSHOJYCLKS-UHFFFAOYSA-N	306.347	0.098	0	40	DCAB	
Cn1cc(CN2CC[C@@H]3[C@H]2CCC(=O)N3c2cnn(C)c2)cn1	96110760	XPWYEDASNDZBGX-HUUCEWRRSA-N	314.393	0.924	0	40	DCAB	
Cc1ccc(N2C[C@@H]3CN(C(=O)c4cnccn4)C[C@H]3C2)nn1	503774031	AORNGTDMAZXZDI-CHWSQXEVSA-N	310.361	0.783	0	40	DCAB	
O=C1CO[C@@]2(COCCN(c3ncccn3)C2)CN1CC1CC1	96241213	IPXKXPLVRZOHQV-MRXNPFEDSA-N	318.377	0.321	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CCOC[C@@H]1c1nc(C)c[nH]1	257204934	AWYINDNNUMJWIY-LLVKDONJSA-N	302.400	0.678	0	40	DCAB	
O=C(c1cc(C2CC2)on1)N1CC[C@](O)(CN2CCOCC2)C1	257212696	CEOZNZHMQLLWHO-INIZCTEOSA-N	321.377	0.461	0	40	DCAB	
Cn1cc(C(=O)N[C@@H]2C[C@@H](Oc3ccccc3)[C@H](O)[C@H]2O)cn1	257236100	HATNVOAQQKPAAW-KBXIAJHMSA-N	317.345	0.092	0	40	DCAB	
Cc1ccc(C(=O)N2CC[C@](O)(CN3CCOCC3)C2)cn1	257325565	WTNQTQFBBGWOFD-INIZCTEOSA-N	305.378	0.299	0	40	DCAB	
CN(C)c1n[nH]c(CNS(=O)(=O)C[C@]2(C)CC2(F)F)n1	907374587	CLFWOJNQLLXXFW-VIFPVBQESA-N	309.342	0.335	0	40	DCAB	
Cc1[nH]c2ccccc2c1C(=O)C(=O)N[C@@H]1CCS(=O)(=O)C1	30871130	WFFUNBZKHXTHFA-SNVBAGLBSA-N	320.370	0.962	0	40	DCAB	
Cn1c(=O)oc2cc(S(=O)(=O)NCCCC(=O)O)ccc21	5234526	KZMZHONKRJXVGL-UHFFFAOYSA-N	314.319	0.275	0	40	DCAB	
COCCNC(=O)[C@@H](C)n1nc(-c2ccc(C)o2)cc(N)c1=O	12182902	LJDOBLXRFOQEJG-SNVBAGLBSA-N	320.349	0.718	0	40	DCAB	
CC[C@H]1CN(C(=O)NCc2nnnn2CC2CC2)CCCO1	542701931	MXXBZGMUISKBGC-LBPRGKRZSA-N	308.386	0.794	0	40	DCAB	
Cc1nc(S(=O)(=O)N[C@@H]2CC[C@H]3OCCO[C@H]3C2)cn1C	253402740	OPVGGBFWESAZHN-UTUOFQBUSA-N	315.395	0.343	0	40	DCAB	
CC(C)N1C[C@]2(CCN(C(=O)CN3CCCC3)C2)COCC1=O	2037984512	CYXRPUVITBDGOP-QGZVFWFLSA-N	323.437	0.568	0	40	DCAB	
Cc1cc(OC[C@@H](O)CN(CCO)CCO)ccc1Cl	2451896	HVTOTVKARVYUNM-LBPRGKRZSA-N	303.786	0.675	0	40	DCAB	
CN1CCC(OC(=O)NCc2cn(-c3ccncc3)nn2)CC1	575617532	UEAWSFBUPBNFBD-UHFFFAOYSA-N	316.365	0.983	0	40	DCAB	
COC(=O)c1ccc(C(=O)N2CC[C@@H](S(C)(=O)=O)C2)cc1	96103378	NTCDPRSTISBTHP-GFCCVEGCSA-N	311.359	0.732	0	40	DCAB	
COc1ccc(OC[C@H](O)CN2C(=O)C(C)(C)N=C2O)cc1	182410	GYBGXDCJFVAGSI-SNVBAGLBSA-N	308.334	0.970	0	40	DCAB	
COC(=O)CNC(=O)N1CCc2nc[nH]c2[C@@H]1c1cccnc1	20762245	KEQVSWXJJLGNEV-AWEZNQCLSA-N	315.333	0.635	0	40	DCAB	biogenic
C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)CN1CCC(C(N)=O)CC1	32652116	XOQYSMOFFFWRRK-YPMHNXCESA-N	324.425	0.588	0	40	DCAB	
CC(=O)N1CCC[C@@H]1C(=O)N1CCN(c2nccs2)CC1	54485485	YLOKOTKSJTUOEN-GFCCVEGCSA-N	308.407	0.803	0	40	DCAB	
O=C(CSc1ncn[nH]1)NCc1n[nH]c(=O)c2ccccc12	34288	ICGQANRJFPOQFJ-UHFFFAOYSA-N	316.346	0.450	0	40	DCAB	
COC(=O)C1=NN[C@]2(C)C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@@H]12	81714	YBIPHAVVFCMZLI-BZNIZROVSA-N	315.329	0.684	0	40	DCAB	
Cc1ccc(C(=O)NC2CC2)cc1S(=O)(=O)N1CCOCC1	3214317	XZUBUJRYDGGGSM-UHFFFAOYSA-N	324.402	0.908	0	40	DCAB	
Cn1ncc2c(=O)n(CC(=O)Nc3cccnc3Cl)cnc21	3329456	GDPNYHSPJXBLCF-UHFFFAOYSA-N	318.724	0.817	0	40	DCAB	
CC(C)CNC(=O)COC(=O)c1n[nH]c(=O)c2ccccc12	7675941	NIRYHDMCLUQBJY-UHFFFAOYSA-N	303.318	0.852	0	40	DCAB	
COCCNS(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1	12199404	HYPZPSYADLZSHX-UHFFFAOYSA-N	312.347	0.265	0	40	DCAB	
CCCn1c(=O)[nH]c2c(C(N)=O)nc(-c3cnn(C)c3C)nc21	12242262	QRBCUVGZLFJLPG-UHFFFAOYSA-N	315.337	0.337	0	40	DCAB	
COc1ccc(CNC(=O)[C@@H]2CCCN2S(C)(=O)=O)cc1	12854901	UZFGVSZOLQAQQO-ZDUSSCGKSA-N	312.391	0.735	0	40	DCAB	
Cc1ccc(Nc2nc(N)nc(CN3CCNC(=O)C3)n2)cc1	15479680	ILQATLPAXZAQHW-UHFFFAOYSA-N	313.365	0.438	0	40	DCAB	
CCOC(=O)[C@]1(C)N[C@@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@@H]21	20150350	ULEMRGJHRPAYEQ-BQVMBELUSA-N	306.318	0.477	0	40	DCAB	
CC(C)NC(=O)CSc1nnc(N2CCNCC2)s1	26421911	BIIXELTZEZUNIT-UHFFFAOYSA-N	301.441	0.564	0	40	DCAB	
O=C1C[C@]2(CCc3ccccc32)C(=O)N1CN1CCOCC1	31792655	CIPICUIFZPYMID-KRWDZBQOSA-N	300.358	0.919	0	40	DCAB	
CNC(=O)NC(=O)[C@@H](C)Oc1ccc(S(C)(=O)=O)cc1	40460863	MBVZEPSHPHQUFX-MRVPVSSYSA-N	300.336	0.313	0	40	DCAB	
CCN1CCN([C@H](C)CNC(=O)Nc2nnc(C)s2)CC1	43406780	JVNSWOJUENYREL-SNVBAGLBSA-N	312.443	0.994	0	40	DCAB	
NC(=O)CN(CC(=O)N1CCO[C@H]2CCCC[C@@H]21)C1CCCC1	52844054	SKTHJXBIQROTIS-GJZGRUSLSA-N	323.437	0.886	0	40	DCAB	
Cc1nc2n(n1)C[C@@H](NC[C@@H](O)COc1ccccc1)CC2	69975966	QBERJFGKPFPSBS-UONOGXRCSA-N	302.378	0.931	0	40	DCAB	
C[C@]12CN(C(=O)CCCN)C[C@H]1NC(=O)c1ccccc1C2=O	72395029	LBSCPVUTUCJGCQ-DYVFJYSZSA-N	315.373	0.569	0	40	DCAB	
COc1ccccc1CNC(=O)CN1CCN2C(=O)NC[C@@H]2C1	75105990	DPMVLDBPKIKDNI-CYBMUJFWSA-N	318.377	0.021	0	40	DCAB	
Cc1n[nH]c([C@H]2CN(C(=O)c3ccc(=O)n(C)c3)CCO2)n1	76044700	INWRUWJIXJAWNA-LLVKDONJSA-N	303.322	0.026	0	40	DCAB	
O=C(CN1CCC[C@@H]1c1noc(C2CC2)n1)N1CCNC1=O	84136701	OQZTUHDBSHCLEJ-SNVBAGLBSA-N	305.338	0.636	0	40	DCAB	
COCCN1CC[C@@]2(COCc3c(C)nc(N(C)C)nc32)C1	96244451	BVPNJJZQRMTIBI-INIZCTEOSA-N	306.410	0.971	0	40	DCAB	
CC1=NNC(=O)[C@@H]1CCNC(=O)c1nc2ccccc2c(=O)[nH]1	101143336	ONRQHMFOZWKRIS-SECBINFHSA-N	313.317	0.165	0	40	DCAB	
Cn1ncc2c(NCCNC(=O)N3C[C@H]4CC[C@H]3C4)ncnc21	105257442	HWFGHQIXWOUQEB-QWRGUYRKSA-N	315.381	0.969	0	40	DCAB	
CO[C@@H]1CSC2(C1)CN(S(=O)(=O)c1cccnc1)C2	247835612	JADBUUXSHBXCSZ-JTQLQIEISA-N	300.405	0.977	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(N)=O)c1	257231663	GHSJWOZWDAIQQV-GFCCVEGCSA-N	320.374	0.021	0	40	DCAB	
CCN(Cc1ccncc1)C[C@@]1(O)CCN(C(=O)CNC)C1	257247754	JAHYGVNEALVHCK-INIZCTEOSA-N	306.410	0.086	0	40	DCAB	
CC(C)c1cc(C(=O)N2CC[C@](O)(CN3CCOCC3)C2)on1	257290581	QDMVIXSTBVOFDG-INIZCTEOSA-N	323.393	0.707	0	40	DCAB	
O=C(NC[C@H](O)c1c(Cl)cccc1Cl)[C@@H]1C[C@H](O)CN1	521394592	SPNUMTUZYABINZ-SWPVVBRQSA-N	319.188	0.866	0	40	DCAB	
CNC(=O)[C@H]1COC2(CN(C(=O)CC3CC3)C2)CN1CC1CC1	575404590	NVWNGPTXDIQBSS-CQSZACIVSA-N	321.421	0.224	0	40	DCAB	
CCS(=O)(=O)NC[C@H]1CCn2nccc2CN1C1CCC1	585098172	VOUKGMHHSFNFCH-CYBMUJFWSA-N	312.439	0.949	0	40	DCAB	
CO[C@@H]1CN(C(=O)/C=C/CN2CCOCC2)CC[C@]12CCCO2	585290798	GAMKLGZHEOTGOK-NDQLNCGMSA-N	324.421	0.671	0	40	DCAB	
COc1cnc(O[C@@H]2CCN(Cc3nnc4n3CCC4)C2)nc1	2087126990	HPNHHFWYEZLOHC-LLVKDONJSA-N	316.365	0.676	0	40	DCAB	
C[C@@H]1CN(Cc2ccn(C)c(=O)c2)CCN1Cc1cnn(C)c1	2298029960	YSSRZOLJTPCWDQ-CQSZACIVSA-N	315.421	0.825	0	40	DCAB	
CNC(=O)COc1ccccc1OC[C@H](O)CNC(C)(C)C	131	UWCBNAVPISMFJZ-GFCCVEGCSA-N	310.394	0.939	0	40	DCAB	in-man
O=C(O)CN1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1N2	12085885	LMLNTDGDXDEGRF-OAHLLOKOSA-N	303.318	0.635	0	40	DCAB	
COC(=O)[C@H]1c2c(oc3cc(CO)cc(O)c3c2=O)C=C[C@H]1O	13366960	MPAKYMOQGZITTQ-AMIZOPFISA-N	318.281	0.635	0	40	DCAB	biogenic,in-vitro
NS(=O)(=O)c1ccc(CCNC(=O)NCC2CCC2)cc1	31130507	BGYUBIYBHYRSNV-UHFFFAOYSA-N	311.407	0.976	0	40	DCAB	
CCCNC(=O)[C@@H](C)NC(=O)c1ccc2c(c1)C(=O)N(C)C2=O	32738228	BBBMNYFNMLOOOJ-SECBINFHSA-N	317.345	0.557	0	40	DCAB	
Cn1cnc(S(=O)(=O)NCCCN2CCCC2)c1Cl	37984105	LNTRGJMBSIOTRR-UHFFFAOYSA-N	306.819	0.838	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)CCNC(=O)C(C)(C)C)C[C@@H](C)O1	40089304	QEOSHZWXWOOYOS-PHIMTYICSA-N	306.428	0.588	0	40	DCAB	
COCCCNC(=O)NCCS(=O)(=O)Cc1ccccc1	42900222	TYQZSDUATSGUIG-UHFFFAOYSA-N	314.407	0.937	0	40	DCAB	
Cc1cc(NC(=O)NCc2ccc(S(N)(=O)=O)cc2)n(C)n1	43433440	KPMRXXBHPLRNNK-UHFFFAOYSA-N	323.378	0.698	0	40	DCAB	
NC(=O)[C@@H]1CC(C(=O)OC[C@H]2CCCO2)=NN1c1ccccc1	43976345	WMGDLMWBDCCCQV-OCCSQVGLSA-N	317.345	0.829	0	40	DCAB	
C[C@@H](C(=O)NCc1ccccc1Cn1ccnc1)S(C)(=O)=O	44951775	FDIUZFYIQKBENL-LBPRGKRZSA-N	321.402	0.981	0	40	DCAB	
O=C(CN1CCS(=O)(=O)CC1)N1CCC[C@@H]1c1ccncc1	44967070	BVOWYPGMOKSEAU-CQSZACIVSA-N	323.418	0.476	0	40	DCAB	
C[C@H]1CCCN(S(=O)(=O)N(CC(N)=O)C2CCCC2)C1	47281708	CJUFPUDSPJAGGP-NSHDSACASA-N	303.428	0.693	0	40	DCAB	
O=C(NC[C@@H]1Cc2ccccc2O1)NC[C@H]1CCS(=O)(=O)C1	48313592	GVOKITPAHBEVKO-YPMHNXCESA-N	324.402	0.724	0	40	DCAB	
CC(C)CNC(=O)[C@H]1CCCN(c2ccc3nnnn3n2)C1	52100529	SYLWRZZZUHANGH-NSHDSACASA-N	303.370	0.508	0	40	DCAB	
C[C@@H](C(=O)N1CCc2sccc2C1)N1CC[C@H](C(N)=O)C1	52961048	DILJFTNDIFEYAE-JQWIXIFHSA-N	307.419	0.829	0	40	DCAB	
O=C(NCc1cccc2c1OCCO2)[C@H]1CCS(=O)(=O)C1	69705417	AMJGXCOKGYBYCL-NSHDSACASA-N	311.359	0.509	0	40	DCAB	
CC(C)c1ncc2c(n1)CN(CC(=O)N1CCNC1=O)CC2	72268534	YXBKZVLAGJMMCH-UHFFFAOYSA-N	303.366	0.510	0	40	DCAB	
CC(C)(NCC(=O)N[C@@H]1CCCCNC1=O)c1nccs1	72662830	KFCNXXXQLNGWLD-SNVBAGLBSA-N	310.423	0.753	0	40	DCAB	
O=C(NC[C@]1(O)CCc2ccccc21)C(=O)NC1CCCC1	75155746	WMRGJRQHECCPPB-QGZVFWFLSA-N	302.374	0.995	0	40	DCAB	
Cc1noc(COCC(=O)N2CCC[C@@H]2c2noc(C)n2)n1	76043280	KEIKQDQVLMIWGF-SNVBAGLBSA-N	307.310	0.950	0	40	DCAB	
CC1(C)CN(CC(=O)NC(N)=O)CCN1Cc1ccccc1	78516910	VQPRDGOWCGQLGY-UHFFFAOYSA-N	304.394	0.778	0	40	DCAB	
COCCN1CCC(CNC(=O)c2cnn3cccnc23)CC1	89414475	BWHSGOUYMIBYCC-UHFFFAOYSA-N	317.393	0.818	0	40	DCAB	
Cn1cnnc1[C@@H]1CCCN(C(=O)NCCCn2cccn2)C1	89761886	UAQBNMIJZQMSPV-CYBMUJFWSA-N	317.397	0.991	0	40	DCAB	
CCN1C(=O)[C@H]2[C@H](c3cccs3)N[C@@](C)(C(=O)OC)[C@@H]2C1=O	95252482	GPYYKUOOEVFJHF-DZHLUBAWSA-N	322.386	0.945	0	40	DCAB	
O=C([C@@H]1COc2ccccc2O1)N1CCC2(CC1)CNCCO2	96091760	KWAXDSHEECWUGU-HNNXBMFYSA-N	318.373	0.807	0	40	DCAB	
CC(C)c1cc(C(=O)NCCN2CCOCC2)nc(N(C)C)n1	96101160	DFXOMOUNHMUOBH-UHFFFAOYSA-N	321.425	0.728	0	40	DCAB	
CN(C)C(=O)COC[C@]12COC[C@H]1CN(Cc1ccncc1)C2	96108699	XNTWRIIIDSIQPG-WBVHZDCISA-N	319.405	0.635	0	40	DCAB	
O=C(O)c1cn2nc(NCCCN3CCCC3=O)ccc2n1	96318811	KOYWFVVHWBVJLD-UHFFFAOYSA-N	303.322	0.852	0	40	DCAB	
CS(=O)(=O)C[C@@]1(c2cccc(Cl)c2)OC[C@@H](CO)O1	96531640	GFEUGMOEACHTNY-VXGBXAGGSA-N	306.767	0.945	0	40	DCAB	
CCOC(=O)C1=NN(N=O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12	101007904	COJFVEBCHFRABB-GXSJLCMTSA-N	316.273	0.461	0	40	DCAB	
COc1ccccc1CNc1c(NCCN(C)C)c(=O)c1=O	101692009	FKWVLCGJKRYPLM-UHFFFAOYSA-N	303.362	0.877	0	40	DCAB	
COc1ccc(O[C@@H]2CCN(C(=O)c3ncccn3)C2)nn1	225440005	SGVIWQHMOGBMQS-SNVBAGLBSA-N	301.306	0.569	0	40	DCAB	
CN(C)c1ccc(O[C@H]2CCN(C(=O)[C@@H]3CCOC3)C2)nn1	225448276	DRGYBOFASSFDJT-NEPJUHHUSA-N	306.366	0.559	0	40	DCAB	
COCCNC(=O)Cn1cc(COc2cccc(C)c2)nn1	227167499	HKIAGSJLHNSTCN-UHFFFAOYSA-N	304.350	0.928	0	40	DCAB	
Cc1ccc(O[C@H]2CCN(C(=O)Cn3ncccc3=O)C2)nc1	238935465	VLVGIDCTLZLBOP-ZDUSSCGKSA-N	314.345	0.627	0	40	DCAB	
CN(C)C(=O)[C@]1(c2cnccn2)CCCN1Cc1cncn1C	257258046	KSENYAKQUDLNFG-MRXNPFEDSA-N	314.393	0.790	0	40	DCAB	
Cc1ccc(=O)n(CC(=O)N2CCC[C@H](Cc3ccn[nH]3)C2)n1	257277021	NWDAPGINYJARAM-CYBMUJFWSA-N	315.377	0.756	0	40	DCAB	
COc1ccc(CN2CCN(C(C)=O)C[C@@H](C(N)=O)C2)cc1	257279130	OFDFXMFEBQXHDF-AWEZNQCLSA-N	305.378	0.461	0	40	DCAB	
CC(=O)N1CCNC[C@@H]1C(=O)NCCCOc1ccccc1F	257329336	XJLNDDAYSRBNFG-CQSZACIVSA-N	323.368	0.531	0	40	DCAB	
CS(=O)(=O)c1cn[nH]c1C[C@H]1CCCN(S(C)(=O)=O)C1	257330570	XOYKGCJXIMXNQS-SECBINFHSA-N	321.424	0.027	0	40	DCAB	
CNC(=O)c1ccc(C[C@H]2COCCN(CC(=O)O)C2)nc1	257344751	ZYNZFXRJILZECP-LLVKDONJSA-N	307.350	0.017	0	40	DCAB	
COCCNC(=O)[C@@H]1CN(C(=O)CCC(C)C)Cc2ccnn21	575404102	LNHXPLWYOZKQLZ-AWEZNQCLSA-N	322.409	0.965	0	40	DCAB	
CCCc1nnc(NC(=S)N[C@H]2CCS(=O)(=O)C2)s1	575421560	JATMNZIKSANGKG-ZETCQYMHSA-N	320.465	0.964	0	40	DCAB	
O=S1(=O)C[C@@H](O)[C@@H](N(CCO)Cc2ccccc2Cl)C1	575422245	UEXPIRCXMZDGJC-QWHCGFSZSA-N	319.810	0.292	0	40	DCAB	
CN(C)CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)C1CC(F)C1	585108494	XCSMCJAEFDYFJE-NWINJMCUSA-N	311.401	0.888	0	40	DCAB	
O=C(Cc1ccc2ccccc2c1)N[C@@H]1COC[C@@H](O)[C@H]1O	585285752	RSDYBGSDXAMGGZ-INMHGKMJSA-N	301.342	0.619	0	40	DCAB	
CCn1cccc(CNC(=O)N2C[C@H](N)C3(CCC3)C2)c1=O	1553482562	YTFVDYSLJLOSEW-ZDUSSCGKSA-N	304.394	0.891	0	40	DCAB	
CC(C)c1n[nH]c([C@H]2CN(C(=O)Cc3cnn(C)c3)CCO2)n1	78889269	IYGMAJURYBHRLU-GFCCVEGCSA-N	318.381	0.804	0	40	DCAB	
CN1CCO[C@@H](CNC[C@@H](O)COc2ccc(Cl)cc2)C1	106844207	MNGFHRNEZSCNHS-HIFRSBDPSA-N	314.813	1.000	0	40	DCAB	
O=C1NC(=O)[C@@H](CC(=O)N2CCO[C@H](c3ccc(F)cc3)C2)N1	44709523	SGOLMBGXUZZXPI-NEPJUHHUSA-N	321.308	0.324	0	40	DCAB	
C[C@@H](NC(=O)[C@H]1Cc2ccccc2O1)C(=O)N1CCOCC1	58379885	GDWFYOBYMCJJBN-BXUZGUMPSA-N	304.346	0.354	0	40	DCAB	
Cc1ccccc1CN1CCN(C(=O)[C@@H]2CCC(=O)N2)CC1	60440030	ZIIPWPCFUSYYMX-HNNXBMFYSA-N	301.390	0.918	0	40	DCAB	
CC(C)CN1CCO[C@@H](CNC(=O)N[C@@H](C)Cn2ccnc2)C1	48364940	QYKLIZKZMGNNHW-GJZGRUSLSA-N	323.441	0.928	0	40	DCAB	
O=C(CN1CCN(CCO)CC1)NCc1cccc(Cl)c1	48615878	RTECABWSVUHTPQ-UHFFFAOYSA-N	311.813	0.566	0	40	DCAB	
CN(C)c1ccc(NC(=O)COC(=O)C2=NNC(=O)CC2)cc1	4245863	BAIWOELLZFDTFW-UHFFFAOYSA-N	318.333	0.500	0	40	DCAB	
O=C(c1ccncc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1	71793450	NDWUAJFISUVMCE-CYBMUJFWSA-N	309.391	0.027	0	40	DCAB	
Cn1nccc1CNC(=O)[C@@H]1CN(Cc2ccccc2)CCO1	96420652	LNVNBCKGHYCAHX-INIZCTEOSA-N	314.389	0.937	0	40	DCAB	
CCOC(=O)N[C@@H]1CCCN(CCCC(=O)NC(=O)NC)C1	68960389	PDIKVDXFVVJMLM-LLVKDONJSA-N	314.386	0.433	0	40	DCAB	
CN(CC(N)=O)CC1CCN(C[C@@H](O)c2ccccc2)CC1	69490239	JPBVRSNJXQTSKL-MRXNPFEDSA-N	305.422	0.849	0	40	DCAB	
CN1CCN(CCNC(=O)[C@H]2CSc3ccccc3O2)CC1	69513267	UWMWFYDZLAOSRO-CQSZACIVSA-N	321.446	0.903	0	40	DCAB	
O=C(Cn1ccc(C(F)(F)F)n1)N[C@H]1CCS(=O)(=O)C1	27935762	FGJFCXNSKDGBSN-ZETCQYMHSA-N	311.285	0.205	0	40	DCAB	
Cn1c(C2CC2)nc2c1CCN(C[C@@H](O)Cn1cccn1)C2	84310830	XHDHMUZWNZLFKY-CYBMUJFWSA-N	301.394	0.913	0	40	DCAB	
CCOC(=O)[C@H]1C(=O)NC[C@@H]1c1cc(OC)c2c(c1)OCO2	66091584	QTMQEUMTOMGEOS-BXKDBHETSA-N	307.302	0.817	0	40	DCAB	
N[C@]12CC[C@H]1CN(C(=O)NCc1cc(=O)n3ccccc3n1)C2	1553504132	IGMHTTAQLOHUBV-ZBEGNZNMSA-N	313.361	0.327	0	40	DCAB	
CCNC(=O)[C@H]1CCCN(c2c3c(nc4ncnn24)CCC3)C1	35314577	YNQXQUYDEGCRLZ-NSHDSACASA-N	314.393	0.966	0	40	DCAB	
NC(=O)CN1CCC[C@H](c2cncc(Nc3ncccn3)n2)C1	72360941	BMPHKGZXQHBVKD-NSHDSACASA-N	313.365	0.675	0	40	DCAB	
CNC(=O)NC(=O)[C@@H](C)Sc1nnc2cc(C)nc(C)n12	32922571	SQBRFCJZHUWJMS-SSDOTTSWSA-N	308.367	0.677	0	40	DCAB	
C[C@H](CNC(=O)c1ccc(-n2cccn2)nc1)N1CCOCC1	46268545	NMHMHTMVYOYPOM-CYBMUJFWSA-N	315.377	0.718	0	40	DCAB	
C[C@H](C(=O)NC[C@H]1CCCO1)S(=O)(=O)c1nccs1	49103245	AOCUYSTVWILKNN-RKDXNWHRSA-N	304.393	0.601	0	40	DCAB	
COc1nn(C)cc1C(=O)N1CCN(CC(F)(F)F)CC1	44448757	GZKRPAJJQKDKEQ-UHFFFAOYSA-N	306.288	0.749	0	40	DCAB	
CCOCC(=O)N1Cc2nccn2C[C@@H](CN2CCCC2)C1	96188395	RYTOFRIDLPQZJN-CQSZACIVSA-N	306.410	0.974	0	40	DCAB	
Cc1noc(C)c1CN1CCCn2nnc(COCCO)c2C1	96256069	ZNGGKAJWLYUQNK-UHFFFAOYSA-N	321.381	0.798	0	40	DCAB	
Cn1cc(N2CC[C@@]3(CCN(S(=O)(=O)C4CC4)C3)C2=O)cn1	96050556	SKACPLFHGJKTGV-CQSZACIVSA-N	324.406	0.341	0	40	DCAB	
CS(=O)(=O)N1CCO[C@H]2CC[C@H]1[C@@H]2OCc1cccnc1	247489128	AWLPMBKGOXMHOL-IHRRRGAJSA-N	312.391	0.790	0	40	DCAB	
CS(=O)(=O)N1Cc2ccnn2[C@H](C(=O)NC2CCCC2)C1	247537483	QZTLAGUZSHEMBS-LBPRGKRZSA-N	312.395	0.258	0	40	DCAB	
Cc1cn([C@H]2CCN(C(=O)CC3CC3)C[C@]2(C)O)c(O)nc1=O	257246053	ISGCINWEUKAAAS-LRDDRELGSA-N	321.377	0.582	0	40	DCAB	
O=C(NCc1ccnc(N2CCOCC2)c1)c1cc(O)ncn1	252496552	PLGBUYXUXMTUAT-UHFFFAOYSA-N	315.333	0.344	0	40	DCAB	
CO[C@H]1CN(C(=O)c2ccc(C)n(C)c2=O)C[C@@]12CCCO2	257306299	STSTUTVGRHBARK-BBRMVZONSA-N	306.362	0.714	0	40	DCAB	
CN1CC[C@]2(CN(C(=O)c3ccncn3)CC(F)(F)C2)C1=O	585093390	TZIMOOJDZGJSKR-ZDUSSCGKSA-N	310.304	0.806	0	40	DCAB	
CCn1cc(NC(=O)[C@@H]2CC[C@@H](N(C)C(C)=O)[C@H]2O)c(C)n1	585280207	CJDMVYQNHSINSF-BNOWGMLFSA-N	308.382	0.768	0	40	DCAB	
NC(=O)[C@@H]1CN(C(=O)c2cc[nH]n2)CCN1Cc1ccccc1	72350961	ZWPPTRZTQJUZNW-AWEZNQCLSA-N	313.361	0.222	0	40	DCAB	
COc1ccccc1S(=O)(=O)NC[C@H]1CCS(=O)(=O)C1	44457616	HEEYUZVDQAPLOJ-SNVBAGLBSA-N	319.404	0.408	0	40	DCAB	
NC(=O)NC(=O)COC(=O)c1cccn1Cc1cccs1	52324108	ADAQIJLXOSWUMS-UHFFFAOYSA-N	307.331	0.950	0	40	DCAB	
COc1ccccc1-c1noc(CS(=O)(=O)CC(N)=O)n1	40528650	GQXVKKITBYKNNM-UHFFFAOYSA-N	311.319	0.145	0	40	DCAB	
Cc1noc2ncc(C(=O)N[C@@H](C)C(=O)N3CCOCC3)cc12	58406415	MNLTZOHLLMFGRE-JTQLQIEISA-N	318.333	0.508	0	40	DCAB	
Cc1sc(=O)n(CCC(=O)N[C@H]2CCC[C@@H]2C(N)=O)c1C	84061883	YPMMDOCLFRKTRN-QWRGUYRKSA-N	311.407	0.687	0	40	DCAB	
Cc1noc(C)c1CC(=O)NC[C@H](O)Cn1ccccc1=O	206889688	XYTQPGUFUPINFI-LBPRGKRZSA-N	305.334	0.173	0	40	DCAB	
Cc1cc(C(=O)N2CC[C@](O)(CN3CCCC3)C2)nc(O)n1	1848356156	DVLKVJPNLCIDMA-HNNXBMFYSA-N	306.366	0.163	0	40	DCAB	
CCCN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)CCn1cccc1	643586167	BJXZAFUFLWUDHN-FMKPAKJESA-N	310.394	0.485	0	40	DCAB	
CCCn1nnnc1Cn1c(S(C)(=O)=O)nc2ccccc21	18381130	APMLPIKWTPDPHG-UHFFFAOYSA-N	320.378	0.885	0	40	DCAB	
Cc1nn(CC(=O)N[C@H]2CCS(=O)(=O)C2)c(C)c1Cl	27981909	PSZQGKLFBBGPMM-VIFPVBQESA-N	305.787	0.457	0	40	DCAB	
COCCN1CCO[C@H]2CCN(C(=O)CC3(O)CCC3)C[C@@H]21	1074242019	RHDHFTMUOWZNHG-KBPBESRZSA-N	312.410	0.240	0	40	DCAB	
CC(C)c1ncc2c(n1)C[C@H]1CN(C(=O)[C@H]3NCC[C@@H]3O)C[C@H]21	1565553970	NIKYYYQUZYQSCD-LVGORTOPSA-N	316.405	0.421	0	40	DCAB	
CN(c1ccccn1)C1CCN(C[C@@H]2CNC(=O)CO2)CC1	2086861181	QDTBCHXFUKGGPC-AWEZNQCLSA-N	304.394	0.497	0	40	DCAB	
CS(=O)(=O)NC(=O)CCc1nc(-c2ccc(F)cc2)no1	40544054	DIZKLXWDIDLAGI-UHFFFAOYSA-N	313.310	0.884	0	40	DCAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N)n2Cc1ccc(Cl)cc1	494920	PIGBZEIFUXTPAD-UHFFFAOYSA-N	305.725	0.707	0	40	DCAB	
CCO[C@H](C)C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12	105102383	IOXOCYGMTXMOFK-HGIWHZBTSA-N	316.379	0.043	0	40	DCAB	
CCCn1nc(C(=O)N[C@]2(C(=O)O)CCSC2)ccc1=O	43509228	UICCENPHFNLYHC-CYBMUJFWSA-N	311.363	0.343	0	40	DCAB	
CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(C)s1	6679775	FAUNMNVXGYUSQN-UHFFFAOYSA-N	304.393	0.437	0	40	DCAB	
CN1CCN(S(=O)(=O)c2ccc3oc(=O)ccc3c2)CC1	36067658	HJPIFEZLHLTCHW-UHFFFAOYSA-N	308.359	0.729	0	40	DCAB	
CNC(=O)NC(=O)CN1CCN(C(=O)CC2CCCC2)CC1	36813547	TUCFKNQECSLOHG-UHFFFAOYSA-N	310.398	0.167	0	40	DCAB	
O=C(O)[C@H](Cc1cnc[nH]1)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O	2577174	MMZUYMRACDCOMP-FVQWSSJJSA-N	301.302	0.213	0	40	DCAB	
O=C1CN(C(=O)CCc2nc(-c3ccccn3)no2)CCN1	48112207	DQYYMNXIOWAYQR-UHFFFAOYSA-N	301.306	0.023	0	40	DCAB	
Cn1ncc2c(NCc3ccc(S(N)(=O)=O)cc3)ncnc21	12941874	YXXSYOABBYCQIH-UHFFFAOYSA-N	318.362	0.623	0	40	DCAB	
CCO[C@H](C)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O	4554791	IOXOCYGMTXMOFK-KCGFPETGSA-N	316.379	0.043	0	40	DCAB	
COC(=O)C1CCN(C(=O)COC(=O)c2ccccc2O)CC1	5784171	KYCSCVATRKBROC-UHFFFAOYSA-N	321.329	0.961	0	40	DCAB	
C[C@@]1(NC(=O)CSc2ccccn2)CCS(=O)(=O)C1	7699212	UOMIABQUUQXOPI-GFCCVEGCSA-N	300.405	0.867	0	40	DCAB	
C[C@@H](C(=O)N[C@H]1CCN(c2cnn(C)c2)C1=O)n1cccn1	98010376	NBYHPNZIIRFCFB-JQWIXIFHSA-N	302.338	0.099	0	40	DCAB	
Cc1nn(C)cc1C(=O)NCc1ccc(S(N)(=O)=O)cc1	28226517	QJGWKUTWFCZIEH-UHFFFAOYSA-N	308.363	0.306	0	40	DCAB	
Cn1cnc(S(=O)(=O)N[C@@H](CC(=O)O)c2ccsc2)c1	548196100	WJDWITUILPEQDO-VIFPVBQESA-N	315.376	0.976	0	40	DCAB	
O=C(NCCn1nnn(-c2cccs2)c1=O)c1ccncc1	72341014	ACQCFESIDSTMNC-UHFFFAOYSA-N	316.346	0.316	0	40	DCAB	
Cc1ncc2c(n1)CC[C@H](NC[C@@H](O)COC1CCOCC1)C2	564844131	FSQJJWXNGFGWHE-LSDHHAIUSA-N	321.421	0.788	0	40	DCAB	
Cc1nnc2c(N3CCN(C(=O)c4ccoc4)CC3)nccn12	225799715	NDYSJKWFGPCHES-UHFFFAOYSA-N	312.333	0.988	0	40	DCAB	
COc1ccc(O[C@@H]2CCN(C(=O)c3ccc(=O)[nH]c3)C2)nn1	225433095	MUFYBMDSNPXTNO-LLVKDONJSA-N	316.317	0.467	0	40	DCAB	
COc1ncc(CN2C(=O)C3(CCC(=O)CC3)N=C2O)c(C)n1	329354228	GGWBESJQWSENTJ-UHFFFAOYSA-N	318.333	0.932	0	40	DCAB	
CC(=O)Nc1nnc(S(=O)(=O)N[C@H]2C[C@H]3CC[C@@H]2C3)s1	223239472	PTLFUSCQMKDKAV-YIZRAAEISA-N	316.408	0.963	0	40	DCAB	
COc1cc(N2C[C@H](C(=O)NC3CC3)C[C@H]3OCC[C@H]32)ncn1	96064932	IOGWTMZWQKTJMR-RAIGVLPGSA-N	318.377	0.748	0	40	DCAB	
Cn1cc(CN2C[C@@H]3CCCO[C@@H]3[C@H](N3CCOCC3)C2)cn1	97953446	KBKBPKFZRGDIFK-BBWFWOEESA-N	320.437	0.732	0	40	DCAB	
Cc1ccccc1CCC(=O)N1CC(N2C(=O)CNC2=O)C1	244950854	FORITGGPRIPONA-UHFFFAOYSA-N	301.346	0.690	0	40	DCAB	
CNC(=O)[C@H]1CN(C(=O)c2cc(C)nc(C)c2)Cc2ccnn21	247944856	JQJVOGVLFALKJJ-CQSZACIVSA-N	313.361	0.838	0	40	DCAB	
O=C(CN1CCOCC1)N1CCC[C@@H](c2ccnc(O)n2)C1	257268743	MMZNVIOSIGTHHW-GFCCVEGCSA-N	306.366	0.220	0	40	DCAB	
CN(C(=O)c1ccc(=O)[nH]n1)[C@H]1CCCN(c2ccccn2)C1	257310539	UFMPGXWZINLPTK-LBPRGKRZSA-N	313.361	0.906	0	40	DCAB	
Cc1cn(C)c([C@@H]2CN(C(=O)Cn3ccnc3C)CCO2)n1	257223521	DXSPJZRSUNONBA-ZDUSSCGKSA-N	303.366	0.834	0	40	DCAB	
CNCCOc1cccc(C(=O)N2C[C@H](O)[C@]3(CCCO3)C2)c1	257334113	YEPYWHBQJORHBU-RDJZCZTQSA-N	320.389	0.651	0	40	DCAB	
CN(Cc1cnc2ccccc2n1)C[C@@H]1COC[C@@H](O)[C@H]1O	585291243	NRPYQLRJPZLAHP-LYRGGWFBSA-N	303.362	0.430	0	40	DCAB	
CNC(=O)CC[C@]1(O)CCCN(C(=O)c2ccnn2C(C)C)C1	585279494	ZTGQFHCCDAWNIE-MRXNPFEDSA-N	322.409	0.957	0	40	DCAB	
CCN1CCC[C@@H](NC(=O)c2cccc(-n3cnnn3)c2)C1	69530673	XIBDXAPXLQHMJH-CYBMUJFWSA-N	300.366	0.876	0	40	DCAB	
OC[C@H]1O[C@@H](Oc2cccc3ccccc23)[C@@H](O)[C@@H](O)[C@@H]1O	12406257	CVAOQMBKGUKOIZ-RBGFHDKUSA-N	306.314	0.019	0	40	DCAB	
COc1ncc(C(=O)NCc2cc(O)n3nc(C)cc3n2)cn1	19130109	RWYQDPNFYFCLNC-UHFFFAOYSA-N	314.305	0.472	0	40	DCAB	
O=C(Cn1cncn1)N1CCC[C@H](Oc2ncc(Cl)cn2)C1	575607025	WRIDORADFKFDGD-NSHDSACASA-N	322.756	0.792	0	40	DCAB	
CCc1noc(CN2C=C(C(=O)OC)C(C)=NS2(=O)=O)n1	1889104507	YCPJZAOQGPFNEB-UHFFFAOYSA-N	314.323	0.210	0	40	DCAB	
CN(C)Cc1noc2c1C[C@H](NC(=O)CN1CCOCC1)CC2	2055734918	YXLUMKAGMDRYME-GFCCVEGCSA-N	322.409	0.042	0	40	DCAB	
CN1C(=O)C[C@@H](N2CCC(C(N)=O)(C3CCCCC3)CC2)C1=O	51364630	BEPUQNXXFLQCDW-CYBMUJFWSA-N	321.421	0.892	0	40	DCAB	
Cn1ccc(CN2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1=O	51506706	JXESHCZZJSYKOX-AWEZNQCLSA-N	305.378	0.209	0	40	DCAB	
COC(=O)[C@H](C)NS(=O)(=O)c1cnn(Cc2ccccc2)c1	104101746	VVNDQGONTQEOPX-NSHDSACASA-N	323.374	0.771	0	40	DCAB	
C[C@H]1COCCN1C(=O)CNC(=O)NCc1ccc(F)cc1	47665561	RUBWQCOUIRQXEH-NSHDSACASA-N	309.341	0.872	0	40	DCAB	
COCC[C@@H](NC(=O)c1csc(-c2ccccn2)n1)C(N)=O	97034110	BJQOJEOWIVYNCL-SECBINFHSA-N	320.374	0.825	0	40	DCAB	
Cc1cc(OCC(=O)Nc2ccc(-n3cnnn3)cc2)no1	25356653	VMCGVMAPUUHFCE-UHFFFAOYSA-N	300.278	0.976	0	40	DCAB	
Cc1ccc(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)s1	7138390	XJYRQESGPIUDCI-UHFFFAOYSA-N	318.358	0.687	0	40	DCAB	
CC1=C(C(N)=O)[C@@H](c2ccncc2)N2NC(CCCO)=NC2=N1	1795299	XDOUQDBPOYWTHF-CYBMUJFWSA-N	314.349	0.243	0	40	DCAB	
CCN(CC)c1ccc(CNC(=O)[C@@H](C)S(C)(=O)=O)cn1	44952577	HLHINTFMGMKELN-LLVKDONJSA-N	313.423	0.977	0	40	DCAB	
Cc1cc(C)n2ncc(C(=O)N[C@@H](C)CN3CCOCC3)c2n1	44943360	IEPURQHGQHKRAN-LBPRGKRZSA-N	317.393	0.797	0	40	DCAB	
O=C1CN(c2ccc(NC(=O)c3ccc[nH]c3=O)cc2)CCN1	44917703	LDOBQDAOWLHKSR-UHFFFAOYSA-N	312.329	0.563	0	40	DCAB	
COCCN1CC2(CCC1=O)CCN(C(=O)[C@H]1CCOC1)CC2	108534597	IWSYFLKMJQNLTH-AWEZNQCLSA-N	324.421	0.901	0	40	DCAB	
CCc1n[nH]c([C@@H]2CN(C(=O)[C@H]3CCN(C)C(=O)C3)CCO2)n1	89289712	FTKHPXJUPDRHAI-QWRGUYRKSA-N	321.381	0.135	0	40	DCAB	
COc1ccc(C2=NO[C@H](C(=O)N3CCN(C)CC3)C2)cc1	20220090	SDZZQVRMECKOAB-HNNXBMFYSA-N	303.362	0.962	0	40	DCAB	
COC(=O)COC(=O)Cn1cnc2c(oc3ccccc32)c1=O	11541220	VXPPXAXKQKMBHF-UHFFFAOYSA-N	316.269	0.859	0	40	DCAB	
CC(=O)NC12C3[C@@H]4[C@@H]1C1[C@@H]2[C@@H]3C4(Br)C12OCCO2	100716907	BZDLGPKYZKRUJK-NWDHLADESA-N	312.163	0.503	0	40	DCAB	
CC(C)N(CCCNC(=O)[C@@H](C)n1cncn1)S(C)(=O)=O	47044884	TZNGENYTATUKHE-LLVKDONJSA-N	317.415	0.015	0	40	DCAB	
Cc1ccc(C(=O)N2CCN(C[C@H]3CCCO3)CC2)c(=O)[nH]1	65552885	PJDJESIUFDHDLF-CYBMUJFWSA-N	305.378	0.620	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)N(C)C)C2)cc1	4999038	KQIVKYHOROBAML-UHFFFAOYSA-N	313.379	0.641	0	40	DCAB	
COCc1ccccc1CNC(=O)CN1CCC[C@H]1C(N)=O	71904304	RXMDXSWDBQTJCR-AWEZNQCLSA-N	305.378	0.399	0	40	DCAB	
CCOc1ccnc(N2CCN(C(=O)[C@H]3CCN(C)C3)CC2)n1	69702759	PXZGXQBYTGPQAB-ZDUSSCGKSA-N	319.409	0.476	0	40	DCAB	
Cc1ccc(CC(=O)N2CCO[C@H](c3nc(C)n[nH]3)C2)cn1	84191216	ZBWOAQPMXBUREN-ZDUSSCGKSA-N	301.350	0.959	0	40	DCAB	
CC(=O)N1CCN([C@@H]2CN(Cc3cc(C)no3)C[C@@H]2C)CC1	84124219	JPUCDDWRABFHSB-BLLLJJGKSA-N	306.410	0.967	0	40	DCAB	
COc1cc([C@@H]2CC(=O)Nc3nc(N)[nH]c(=O)c32)ccc1O	9013886	QUTYQXICRZCIDB-ZETCQYMHSA-N	302.290	0.540	0	40	DCAB	
O=C(NCCN1CCOCC1)c1ccc(-c2ccco2)[nH]c1=O	75125211	ZBFNARUTZRNMBW-UHFFFAOYSA-N	317.345	0.697	0	40	DCAB	
CC(C)OC(=O)CCNS(=O)(=O)N1C[C@H](C)O[C@H](C)C1	89936747	XCBGHDXVURLJKC-PHIMTYICSA-N	308.400	0.272	0	40	DCAB	
CN(C)[C@@H](CNC(=O)NCCCn1cccn1)c1cnn(C)c1	76017067	MJIMRXCEIKNUNL-AWEZNQCLSA-N	319.413	0.609	0	40	DCAB	
C[C@@H]1C[C@@H]1C(=O)N1CC2(C1)OCC[C@@H]2COCC(=O)N(C)C	306137058	QKJRRKDUDSCCON-UPJWGTAASA-N	310.394	0.365	0	40	DCAB	
Cn1cnc(S(=O)(=O)N2CCC[C@@H](Cc3cnccn3)C2)c1	72364546	DSRPUWGPEGOARL-LBPRGKRZSA-N	321.406	0.854	0	40	DCAB	
O=C(N[C@H]1CC[C@H](Oc2cnccn2)CC1)c1c[nH]c(=O)[nH]1	238849135	JAYIZHLQIBJCND-MGCOHNPYSA-N	303.322	0.613	0	40	DCAB	
Cc1cc(NCCO)nc([C@H]2CCCN(S(C)(=O)=O)C2)n1	72364841	ILEWEOJEAGNVNP-NSHDSACASA-N	314.411	0.328	0	40	DCAB	
CCN1C[C@@H](NC(=O)c2cccc(C(=O)NC3CC3)c2)CC1=O	562782291	WFWNGNSXOMVGOU-AWEZNQCLSA-N	315.373	0.929	0	40	DCAB	
CCS(=O)(=O)N1CC[C@]2(CCN(c3cnn(C)c3)C2=O)C1	96050553	TZQIRDMGRUNRAO-ZDUSSCGKSA-N	312.395	0.199	0	40	DCAB	
CN(C)C(=O)COC[C@@H]1CN(CC2CC2)Cc2nnn(C)c21	96086927	LXHNLSLIEWGIKH-LBPRGKRZSA-N	307.398	0.229	0	40	DCAB	
O=C(Cc1ccccc1Cl)N1CC(N2C(=O)CNC2=O)C1	245026640	NEKKLDDQQWVCFB-UHFFFAOYSA-N	307.737	0.645	0	40	DCAB	
CN(C)c1ncc(C(=O)N2CCOC[C@@H]2c2ccn[nH]2)cn1	257253568	JZKJFKKVQVJUMJ-GFCCVEGCSA-N	302.338	0.479	0	40	DCAB	
Cn1ccc2cc([C@H](O)CNC(=O)N3CCNC3=O)ccc21	252492548	MPAGDYYIDKILKY-CYBMUJFWSA-N	302.334	0.947	0	40	DCAB	
CCS(=O)(=O)N1CC2(C[C@@H](Oc3cnccn3)CCO2)C1	253491453	MRCWNKYJGDMYIZ-NSHDSACASA-N	313.379	0.439	0	40	DCAB	
CNc1cc([C@@H]2CCCN2C(=O)CN2C(=O)CNC2=O)ccn1	257319217	VRICLYVIAPIOEJ-NSHDSACASA-N	317.349	0.339	0	40	DCAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)c2n[nH]c3c2C[C@H](C)CC3)[C@@H]1O	585287009	QRWFJEMQLBUODC-OBEQPXDXSA-N	323.393	0.381	0	40	DCAB	
C[C@@H](Cn1cncn1)NS(=O)(=O)c1ccc2c(c1)COC2	66579567	SMIWVNUGJVJLFU-JTQLQIEISA-N	308.363	0.675	0	40	DCAB	
COCCNc1nnc(Cc2ccc(OC)c(OC)c2)c(=O)[nH]1	13113946	MMFMXRCBKAJURR-UHFFFAOYSA-N	320.349	0.831	0	40	DCAB	
NC(=O)C1CCN([C@H]2CC(=O)N(C3CCCCC3)C2=O)CC1	18029946	BXNSSUXDXHRDBO-ZDUSSCGKSA-N	307.394	0.644	0	40	DCAB	
CCN1CCN(CC(=O)N2[C@H]3CC[C@@H]2c2snnc2C3)CC1	19528146	MXOJKGNCGCXTHV-WCQYABFASA-N	321.450	0.764	0	40	DCAB	
NC(=O)c1ccc(C2CCN(C(=O)[C@H]3CCCO3)CC2)nc1N	19766814	SZVCSKJTCSYREL-CYBMUJFWSA-N	318.377	0.648	0	40	DCAB	
CO[C@@H]1COCC[C@@H]1CC(=O)N1CCC(n2cnnc2O)CC1	566458747	ZHZDAJQHLRHJHJ-DGCLKSJQSA-N	324.381	0.589	0	40	DCAB	
Cn1cnc2c(N3C[C@@H]4CN(c5ncccn5)C[C@H]4C3)ncnc21	1888897293	ORBYLXVIIJOTPI-VXGBXAGGSA-N	322.376	0.726	0	40	DCAB	
CCN=c1nc(N2CCN(c3ncncc3F)CC2)cc(C)[nH]1	1889089298	HHYJRSJMFITJKK-UHFFFAOYSA-N	317.372	0.894	0	40	DCAB	
O=S(=O)(NC1CCN(CCC2OCCO2)CC1)C1CC1	1849308865	NMDUTFIKGNGLII-UHFFFAOYSA-N	304.412	0.296	0	40	DCAB	
CN(C)c1cccc(C(=O)N2CC(N3C(=O)[C@H]4C[C@@H]4C3=O)C2)c1	585386437	BBMVMKDWZRHGGM-KBPBESRZSA-N	313.357	0.582	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H]1C(=O)Nc1nnc(C2CC2)s1	32784214	YXAFWBKVKAYRNA-MRVPVSSYSA-N	316.408	0.778	0	40	DCAB	
CCOC(=O)C1=NN[C@@]2(CC(=O)N(c3ccccc3)C2=O)C1	545702	CYFIHODIFUEEKJ-OAHLLOKOSA-N	301.302	0.601	0	40	DCAB	
COC(=O)C1=NN[C@@]2(CC(=O)N(c3cc(C)cc(C)c3)C2=O)C1	535291	XNKIBSDEZRAHEP-MRXNPFEDSA-N	315.329	0.828	0	40	DCAB	
Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1C[C@@H]1CCCO1	2352256	VVXFICIRCAZKBJ-VIFPVBQESA-N	303.322	0.163	0	40	DCAB	
CCOC(=O)C(C(=O)OCC)[C@@]1(O)C(=O)Nc2ccccc21	2795961	OQKKDWWYJZMVRM-OAHLLOKOSA-N	307.302	0.569	0	40	DCAB	biogenic
O=C1CN(S(=O)(=O)c2ccccc2C(F)(F)F)CCN1	3444072	GVUYYZWLSFEMFT-UHFFFAOYSA-N	308.281	0.826	0	40	DCAB	
CC1(C)O[C@@H]2O[C@H]([C@H](O)CO)[C@H](OCc3ccccc3)[C@H]2O1	8700288	CIFFIYJOTIJKSX-QMIVOQANSA-N	310.346	0.801	0	40	DCAB	in-vitro
O=c1[nH]c(CN2CCOCC2)nc2c1cnn2-c1ccccc1	14113262	JWKDVLHKGYKVOD-UHFFFAOYSA-N	311.345	0.941	0	40	DCAB	in-vitro
CC1CCC(NC(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)CC1	14185567	JGGLEFSHABYPRL-RMKNXTFCSA-N	305.378	0.792	0	40	DCAB	
C[C@@H](NC(=O)C(=O)NCCCN1CCOCC1)c1ccccc1	19831218	GYUVPHRWLLGPLU-CQSZACIVSA-N	319.405	0.702	0	40	DCAB	
O=C(Cn1nnc(-c2cccc(F)c2)n1)NC(=O)NC1CC1	23074797	MZEHYOQDJHXOOY-UHFFFAOYSA-N	304.285	0.467	0	40	DCAB	
COc1ccc(CCn2c(N)nc3c2c(=O)[nH]c(=O)n3C)cc1	23115360	IHQGOHQSPRTWDF-UHFFFAOYSA-N	315.333	0.257	0	40	DCAB	
O=C1NC(=O)C2(CCN(S(=O)(=O)Cc3ccccc3)CC2)N1	26814130	DUOGCBCUNZSKRR-UHFFFAOYSA-N	323.374	0.190	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1ccn(-c2ccc(F)cc2)n1	31613355	ZHYKTEJPSNKLHK-NSHDSACASA-N	323.349	0.928	0	40	DCAB	
CCN1C[C@H](C(=O)N2CCN(c3nccs3)CC2)CC1=O	32301029	BTOAJRKUTNUGNK-LLVKDONJSA-N	308.407	0.660	0	40	DCAB	
CC(C)NC(=O)CN(C)Cn1nc(-c2ccccc2)oc1=O	40519993	HKQDXFPSIWYJRN-UHFFFAOYSA-N	304.350	0.917	0	40	DCAB	
O=C(NCCNc1ccccn1)NC[C@@H]1CCS(=O)(=O)C1	43783395	TYKLJFQHTPTMLN-NSHDSACASA-N	312.395	0.227	0	40	DCAB	
C[C@@H](NC(=O)N1CCN(c2nccs2)CC1)c1nncn1C	46961832	OIMRKIRDPDNGMQ-SNVBAGLBSA-N	321.410	0.864	0	40	DCAB	
C[C@@H](NC(=O)NC[C@@H]1CN(Cc2ccccc2)CCO1)C(N)=O	48235269	FWWNKJHHOXWTPQ-TZMCWYRMSA-N	320.393	0.060	0	40	DCAB	
CC(C)[C@H](NC(=O)Cn1nc2c(cc1=O)CCCC2)C(=O)O	49548742	KMDBBNZERDRWSW-AWEZNQCLSA-N	307.350	0.348	0	40	DCAB	
Cc1cc(=O)[nH]c(CNC(=O)c2ccccc2NCC(=O)O)n1	55393182	FVZTZUHLTRGUBP-UHFFFAOYSA-N	316.317	0.505	0	40	DCAB	
CNC(=O)C(=O)Nc1cc(OC)c(C(=O)OC)cc1Cl	57935797	HGZKGUGNGUACDI-UHFFFAOYSA-N	300.698	0.820	0	40	DCAB	
COCCCNC(=O)CN(C)C(=O)c1cccc(N(C)C)c1	57992616	WOLRDCIVWLCELM-UHFFFAOYSA-N	307.394	0.977	0	40	DCAB	
O=c1cc(Cn2nnc(-c3ccc(Cl)cc3)n2)[nH]c(=O)[nH]1	58292390	OXLVZVYRMZTJAC-UHFFFAOYSA-N	304.697	0.418	0	40	DCAB	
CC[C@@H](C)n1nccc1NC(=O)[C@@H](C)N1CCN(CCO)CC1	66863409	ONBPVLPHZAIKGP-ZIAGYGMSSA-N	323.441	0.791	0	40	DCAB	
O=C1C[C@H](N(C(=O)COc2ccccc2F)C2CC2)C(=O)N1	69558699	DCVMQLGJGHYYBN-NSHDSACASA-N	306.293	0.611	0	40	DCAB	
Cc1cnn(CC2CCN(C[C@H](O)CN3CCOCC3)CC2)c1	71877028	XUHHUBXYZMNONY-KRWDZBQOSA-N	322.453	0.597	0	40	DCAB	
CCCCS[C@H](C)C(=O)N1CCN(S(N)(=O)=O)CC1	71896129	DHJIEMLOZLEBOR-SNVBAGLBSA-N	309.457	0.256	0	40	DCAB	
COC[C@@H](C)NC(=O)Cc1c(C)nc(-c2ccccn2)[nH]c1=O	75118777	HQCSLKGSDOMJAO-SNVBAGLBSA-N	316.361	0.834	0	40	DCAB	
CCCn1nnnc1CN1CC[C@H](N(C)Cc2noc(C)n2)C1	76047346	HOTMPMHFUCFJFY-LBPRGKRZSA-N	320.401	0.481	0	40	DCAB	
Cc1noc(COCC(=O)N2C[C@H](C)[C@@H](N3CCOCC3)C2)n1	76054098	HRAIEBCSZLJICE-AAEUAGOBSA-N	324.381	0.074	0	40	DCAB	
CN(C)[C@@H](CNC(=O)[C@H]1CCC(=O)N1)c1c(F)cccc1F	79363157	OTBPEGPDEOGYOF-NEPJUHHUSA-N	311.332	0.962	0	40	DCAB	
O=C1NC[C@H](C(=O)NC[C@H](c2cccs2)N2CCCC2)N1	89799944	GBRWGPZFYYQMNL-GHMZBOCLSA-N	308.407	0.683	0	40	DCAB	
O=C(CN1CCOCC1)N1CCN(c2ccncc2Cl)CC1	89884902	WGGYBUQBGVYYBI-UHFFFAOYSA-N	324.812	0.716	0	40	DCAB	
CC1(C)C[C@H](NC(=O)Nc2ccc3c(c2)C(=O)NC3=O)C(=O)O1	89917867	DWWGHAAJJWNGBZ-JTQLQIEISA-N	317.301	0.786	0	40	DCAB	
CC(=O)N1CCCN(C(=O)NCCNc2ccccn2)CC1	89930540	QDNWGEYHSVMETE-UHFFFAOYSA-N	305.382	0.757	0	40	DCAB	
O=S(=O)(NC1CC1)[C@@H]1CCN(Cc2cnc3cnccn23)C1	92071281	WMRZPFHNYZPXRY-CYBMUJFWSA-N	321.406	0.385	0	40	DCAB	
CCNS(=O)(=O)[C@@H]1CCN(C(=O)CCC(F)(F)F)C1	92560787	QRTWGGQWVILBDM-MRVPVSSYSA-N	302.318	0.869	0	40	DCAB	
C[S@@](=O)c1ncn(C[C@H](O)CN2CCc3ccccc3C2)n1	95438961	PJNMZXWRXJMYEX-PEBXRYMYSA-N	320.418	0.435	0	40	DCAB	
CCCS(=O)(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)c1ncon1	95453158	MPLWXWQOIQKDCX-VHSXEESVSA-N	316.383	0.451	0	40	DCAB	
O=C([C@H]1COC[C@H]2CN(c3ncc(F)cn3)C[C@H]21)N1CCCO1	96040806	AMJVFEOULOLWJI-RTXFEEFZSA-N	322.340	0.478	0	40	DCAB	
C=CC(=O)N1Cc2nnn(C)c2[C@@H](COCCN2CCCC2)C1	96068835	XGSWWHGYXLLWKS-CYBMUJFWSA-N	319.409	0.539	0	40	DCAB	
CN(C)CCN1CC[C@]2(CCCN(Cc3nccn3C)C2)C1=O	96073940	HJLJIRWRBYJUKH-KRWDZBQOSA-N	319.453	0.796	0	40	DCAB	
COCCN1C[C@@H]2CCCO[C@@H]2[C@H](NC(=O)c2cnccn2)C1	97953492	MSMHOGICMIYEKH-CFVMTHIKSA-N	320.393	0.332	0	40	DCAB	
CS(=O)(=O)N1CCC2(CC(NC(=O)c3ccncc3)C2)C1	108527202	XFDGYSSCFZUNQG-UHFFFAOYSA-N	309.391	0.626	0	40	DCAB	
CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@]1(CO)C(=O)O	242687993	VBPMWKAAGQGWIR-UMNHJUIQSA-N	304.751	0.914	0	40	DCAB	
CS(=O)(=O)N1Cc2ccnn2[C@@H](CNC(=O)CC2CC2)C1	247495169	CUMRMTHLTVQFCY-LBPRGKRZSA-N	312.395	0.116	0	40	DCAB	
C[C@@]12C[C@H](CN)N(C(=O)c3cnccn3)[C@@H]1CCCC[C@H]2O	257292994	QNSXDFWZGYEDAS-XKVFNRALSA-N	304.394	0.960	0	40	DCAB	
CNC(=O)[C@@H]1CN(C)CCN(C(=O)CCc2cccs2)C1	257301735	RZSVGLAFHPBZMU-GFCCVEGCSA-N	309.435	0.817	0	40	DCAB	
O=S(=O)(C1CC1)N1CC[C@@H]2[C@H]1CCN2c1ncc(F)cn1	306133879	MYLVCAHMYDOTQK-VXGBXAGGSA-N	312.370	0.761	0	40	DCAB	
Cc1nnsc1C(=O)NCc1nc(-c2cnn(C)c2)no1	390831582	SQQXSNWGXFRITB-UHFFFAOYSA-N	305.323	0.560	0	40	DCAB	
COCc1ccc(S(=O)(=O)NC2(CN)CCOCC2)cc1	528056587	OKSWYWMPWISJEC-UHFFFAOYSA-N	314.407	0.619	0	40	DCAB	
CCOCC(=O)N[C@@H]1CCC(=O)N(C2CC2)[C@H]1c1cncn1C	571111598	FOLGKUOSNFWHGF-MLGOLLRUSA-N	320.393	0.767	0	40	DCAB	
O=C(CN1C(=O)CCC1=O)N1CCC[C@@H](Oc2ccncc2)C1	575605541	KTWNIDHOSCUJTF-CYBMUJFWSA-N	317.345	0.600	0	40	DCAB	
CO[C@@H]1COC[C@@H](CNC(=O)c2n[nH]c3ccccc23)[C@@H]1O	643585385	FECURSYNRPQXDD-IUPBHXKESA-N	305.334	0.315	0	40	DCAB	
COc1cccc([C@@H]2CO[C@]3(C2)CN(C(=O)CN)C[C@H]3O)c1	643585972	JUWQTJFILRKRNB-JGGQBBKZSA-N	306.362	0.100	0	40	DCAB	
CN(C)C(=O)c1nc2c(s1)CCN(C(=O)[C@H]1CCOC1)CC2	1565555293	FMWYBQNASBERKJ-JTQLQIEISA-N	323.418	0.809	0	40	DCAB	
Cc1nnc2ccc(NCCn3nc(C4CC4)ccc3=O)nn12	1776007878	JLDSQXHFIXBMAI-UHFFFAOYSA-N	311.349	0.979	0	40	DCAB	
c1cc(C[C@H]2COCCN(c3ncnc4[nH]cnc34)C2)ncn1	2037844066	NAEXWIVZLKHYEE-LLVKDONJSA-N	311.349	0.838	0	40	DCAB	
COCC(=O)N1CC[C@H]2OCCN(Cc3ccncc3)[C@@H]2CC1	2055729812	OZIACXPVRBTSEY-HZPDHXFCSA-N	319.405	0.920	0	40	DCAB	
COCCNC(=O)[C@]12C[C@H]1CCN2C(=O)c1cnc(C)nc1	2056224863	ABLJPBBKDGCMDS-DOMZBBRYSA-N	304.350	0.152	0	40	DCAB	
O=C(CCNC1=NS(=O)(=O)c2ccccc21)N1CCCC1	8133709	IQQUBFXOYATCIT-UHFFFAOYSA-N	307.375	0.738	0	40	DCAB	
O=c1cccnn1CCNS(=O)(=O)c1ccccc1Cl	11856379	ZRVSIFQPKFPNOB-UHFFFAOYSA-N	313.766	0.875	0	40	DCAB	
COc1c(C)cccc1C(=O)NCCNC(=O)c1cnccn1	13568299	HVFMVEOEVTTYTC-UHFFFAOYSA-N	314.345	0.953	0	40	DCAB	
Cc1cc(NC(=O)CN2Cc3ccccc3C[C@H]2C(N)=O)no1	14137727	ATNOPXRXYUGHTR-ZDUSSCGKSA-N	314.345	0.834	0	40	DCAB	
O=C(C1=COCCO1)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	16036243	MJSDCTVPVPJBKT-NWDGAFQWSA-N	302.330	0.682	0	40	DCAB	
O=C1NC(=O)C2(Cc3cccc(F)c3N3CCC[C@@H]32)C(=O)N1	17028955	LFYRHVQJIDASHP-SNVBAGLBSA-N	303.293	0.703	0	40	DCAB	
CCC[C@@H](C)NC(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C	18185110	GZFJXGGVNPMRTE-SNVBAGLBSA-N	321.381	0.129	0	40	DCAB	
NC(=O)Cn1ccn2nc(-c3ccc4c(c3)OCO4)cc2c1=O	21639337	SHXUMVMZDPNYRB-UHFFFAOYSA-N	312.285	0.377	0	40	DCAB	
COC(=O)c1cccc(NC(=O)Cn2ccc(=O)[nH]c2=O)c1C	29157772	LONADKZMRNRQLT-UHFFFAOYSA-N	317.301	0.270	0	40	DCAB	
O=C1N(C2CCCCC2)C[C@H]2[C@@H](c3cccnc3)NN[C@@]12O	31719514	FOIFNJFBTJSUIH-LZWOXQAQSA-N	302.378	0.710	0	40	DCAB	
C[C@H]1C[C@@H]1CNC(=O)C1CCN(c2ccc3nnnn3n2)CC1	32390184	WRXWFVUPIRNOOL-CMPLNLGQSA-N	315.381	0.508	0	40	DCAB	
COC[C@@H](C)NC(=O)c1ccccc1CN1C(=O)CNC1=O	32901787	PJRQIIQPADYKDL-SNVBAGLBSA-N	305.334	0.503	0	40	DCAB	
C[C@@H]1CN(C(=O)NC2CCN(S(C)(=O)=O)CC2)C[C@@H](C)O1	40511855	ACZISVXBWXGTBR-GHMZBOCLSA-N	319.427	0.229	0	40	DCAB	
CC[C@@H](CNC(=O)[C@@H]1CCCN1S(C)(=O)=O)N1CCCC1	42498733	KLGZDRAHYTZPDB-STQMWFEESA-N	317.455	0.401	0	40	DCAB	
CS(=O)(=O)NCCCNC(=O)c1cc2ccccc2oc1=O	44706237	NJMQOBMVAMAZDO-UHFFFAOYSA-N	324.358	0.462	0	40	DCAB	
CCc1nnc(CN2CCN(CC(=O)N[C@@H](C)CC)CC2)o1	44743610	BUIDCJHGLDJMMV-LBPRGKRZSA-N	309.414	0.664	0	40	DCAB	
C[C@@H]1CCCCN1S(=O)(=O)NCCCN1CCCC1=O	44910701	WEPZPVCVLPQGKG-GFCCVEGCSA-N	303.428	0.708	0	40	DCAB	
COc1ncccc1CNC(=O)NCCN1C[C@@H](C)O[C@H](C)C1	44953756	NVAQNIJYRYKKIX-CHWSQXEVSA-N	322.409	0.999	0	40	DCAB	
C[C@@H]1CCCN(CCNC(=O)NCCNc2cnccn2)C1	46382408	ABDFTQCYCVMHLW-CYBMUJFWSA-N	306.414	0.920	0	40	DCAB	
C[C@@H](NC(N)=O)C(=O)NCc1cnn(Cc2ccccc2)c1	46700342	NUKCHJMYBWHISP-LLVKDONJSA-N	301.350	0.604	0	40	DCAB	
CN1CC[C@@H](C(=O)Nc2cnn(C[C@H]3CCCO3)c2)CC1=O	56954217	MVWALWTVPWXPEZ-DGCLKSJQSA-N	306.366	0.869	0	40	DCAB	
COCCCNC(=O)c1cc(OCC(=O)N2CCCC2)n(C)n1	57355319	SVIMUYNAIFNJNT-UHFFFAOYSA-N	324.381	0.188	0	40	DCAB	
CCc1ccc(OCC(=O)N[C@H](C)C(=O)N2CCOCC2)cc1	58264613	TVBNZJBDEFPCTN-CYBMUJFWSA-N	320.389	0.991	0	40	DCAB	
CCOC(=O)NCCNC(=O)N1CCN(c2ncccn2)CC1	71879967	USYTZDUFIFROKK-UHFFFAOYSA-N	322.369	0.054	0	40	DCAB	
COc1cccc(CNC(=O)CN2CCO[C@@H](CN(C)C)C2)c1	72267640	NNQDGYICLNKPBT-INIZCTEOSA-N	321.421	0.574	0	40	DCAB	
C[C@H]1CN(C(=O)CCc2cnn(C)c2)C[C@@H]1N1CCOCC1	72300436	ZHDWCRNGKCMCQP-ZFWWWQNUSA-N	306.410	0.532	0	40	DCAB	
C[C@@H](CNC(=O)c1cccc2c1OCO2)N1CCN(C)CC1	74255650	UIJWUOQHZDTZHI-LBPRGKRZSA-N	305.378	0.781	0	40	DCAB	
COc1ccc(N2C[C@@H](C(=O)N(C)C[C@H](C)O)CC2=O)cc1	75092835	ZMQOVXQGXUDQAG-RYUDHWBXSA-N	306.362	0.887	0	40	DCAB	
CC[C@H]1CN(C(=O)CCn2ccnn2)C[C@H]1N1CCOCC1	84735846	CATPGLWVRHPARB-UONOGXRCSA-N	307.398	0.237	0	40	DCAB	
CCOC(=O)[C@@H]1CN(C(=O)[C@@H]2C[C@@H]2C)CCN1C(=O)[C@@H]1C[C@@H]1C	84792573	BAVXYYZHZWSQNY-QNSTZXKLSA-N	322.405	0.901	0	40	DCAB	
Cn1cc(NC(=O)[C@H]2COCC(=O)N2Cc2ccccc2)cn1	89755886	YETZZWBSJBNCJB-CQSZACIVSA-N	314.345	0.786	0	40	DCAB	
Cc1cc(C(=O)N2CC(S(=O)(=O)Nc3ccccc3)C2)[nH]n1	96005395	IBZLTSHJGSHBDO-UHFFFAOYSA-N	320.374	0.984	0	40	DCAB	
O=S(=O)(C1CC1)N1CC[C@]2(C[C@@H](Nc3ncccn3)CO2)C1	96047762	KDPOIPXIBXNVHY-RISCZKNCSA-N	324.406	0.614	0	40	DCAB	
O=C1CCCN1Cc1nnc2n1CCN(Cc1nccs1)C2	96058895	NMCLFSBZHIGPDS-UHFFFAOYSA-N	318.406	0.873	0	40	DCAB	
CNC(=O)CO[C@@H]1CO[C@]2(CCCN(Cc3c[nH]cn3)C2)C1	96073549	OQFKRDPPUDGWME-DZGCQCFKSA-N	308.382	0.296	0	40	DCAB	
Cc1noc(C[C@H]2C[C@H]3CN(S(=O)(=O)C4CC4)C[C@H]3O2)n1	96219290	NKLJMTQPBFLJJD-HOSYDEDBSA-N	313.379	0.502	0	40	DCAB	
CN(C)CCOCc1nnc2n1CCN(Cc1cnn(C)c1)C2	96259016	NRQUEKVYYPMIRS-UHFFFAOYSA-N	319.413	0.106	0	40	DCAB	
C[C@H](CNS(=O)(=O)c1cccnc1)CN1CCN(C)CC1	96428374	OQLGBWOGNUNJJA-CYBMUJFWSA-N	312.439	0.243	0	40	DCAB	
CN1[C@H](Cn2cccn2)C[C@@H]2CN(C(=O)[C@H]3CCOC3)CC[C@@H]21	107203529	GMXXYJNEEXQEOB-FZKCQIBNSA-N	318.421	0.841	0	40	DCAB	
O=c1cc(N2CCN(c3cccnn3)CC2)nc2ccccn12	170641054	YVOCTGOQHSJQSD-UHFFFAOYSA-N	308.345	0.811	0	40	DCAB	
COc1nc(N2CCC(C(N)=O)CC2)ncc1Br	176812320	PPHQUHVBVZVVNY-UHFFFAOYSA-N	315.171	0.949	0	40	DCAB	
O=S(=O)(NC[C@@]1(O)CCOC1)c1ccc(F)c(Cl)c1	178988486	GGWYFSMMGZVKKS-NSHDSACASA-N	309.746	0.909	0	40	DCAB	
COc1nn(C)cc1C(=O)N1CCC[C@@H](Oc2cnccn2)C1	225471420	QAFDTNHFDGLHQO-LLVKDONJSA-N	317.349	0.902	0	40	DCAB	
COCc1ccc(C(=O)N2CCN(C(C)C)[C@@H](C(N)=O)C2)cc1	257224285	FBDJPUUZQPHINE-OAHLLOKOSA-N	319.405	0.853	0	40	DCAB	
CN(C)C(=O)[C@]1(c2cnccn2)CCCN1Cc1cnn(C)c1	257277947	OACZQFWDTINNGP-MRXNPFEDSA-N	314.393	0.790	0	40	DCAB	
Cc1nccc([C@H]2CCCN2S(=O)(=O)N2CCOCC2)n1	257278652	ODCFWLHXAYABDF-CYBMUJFWSA-N	312.395	0.499	0	40	DCAB	
CC(C)c1noc(CCC(=O)N2CCN(C)C[C@H](C(N)=O)C2)n1	257332175	XWBNZAXBCRMJFN-NSHDSACASA-N	323.397	0.001	0	40	DCAB	
CN(C)C(=O)NC[C@H]1CN(CC2CCOCC2)Cc2ccnn21	306122970	AAZYXBFCCDGYRO-HNNXBMFYSA-N	321.425	0.938	0	40	DCAB	
COc1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(CO)C=C[C@@]2(C)O1	408733368	HNPPAPOMVJEDFE-GFOFROLCSA-N	315.325	0.891	0	40	DCAB	
Cc1ccccc1[C@H](C(=O)O)N1CCN(S(C)(=O)=O)CC1	566860745	SUWCPBDEIFZVOO-CYBMUJFWSA-N	312.391	0.698	0	40	DCAB	
CN(C(=S)Nc1ccccc1)[C@H]1CS(=O)(=O)C[C@H]1O	575420750	KEHCECVXGGAULX-WDEREUQCSA-N	300.405	0.473	0	40	DCAB	
CN(C)c1nc(CNC(=O)C2CCOCC2)nc(N(C)C)n1	575603361	FIZYTMVJVOJYQL-UHFFFAOYSA-N	308.386	0.046	0	40	DCAB	
Cn1cc(CNC[C@@H]2COC[C@@H](O)[C@H]2O)c2cc(F)ccc21	585286072	IYSTTWRLXIYOAQ-LYRGGWFBSA-N	308.353	0.775	0	40	DCAB	
CCOc1ncccc1C(=O)NC[C@@H]1COC[C@@H](OC)[C@H]1O	643585250	ZSEAQTNJPMRGQN-RTXFEEFZSA-N	310.350	0.232	0	40	DCAB	
Cc1ncnc(C(=O)N2CCC3(CC2)OCC(=O)N[C@H]3C)c1C	1565551126	MUBRKWMLBSRSOI-LBPRGKRZSA-N	318.377	0.603	0	40	DCAB	
COCCC(=O)N1C[C@H](c2ccccc2)[C@H]2OCC(=O)NC[C@H]21	2037983794	GFWZJIKWUFDNEO-CKEIUWERSA-N	318.373	0.533	0	40	DCAB	
O=C(N[C@H]1CCc2onc(CN3CC[C@@H](O)C3)c2C1)C1CC1	2055729823	QULVLAMNKUODMD-NWDGAFQWSA-N	305.378	0.625	0	40	DCAB	
COCCN[C@@H]1CSC2(C1)CN(C(=O)c1cnc(C)nc1)C2	2056224222	MGHIOGZWOFQZFC-ZDUSSCGKSA-N	322.434	0.721	0	40	DCAB	
CC(C)OC(=O)[C@H]1[C@H]2C=C[C@]3(CN(C[C@@H]4CCCO4)C(=O)[C@H]13)O2	545315	ODFODHMLWHLQBT-IQNXINDISA-N	321.373	0.899	0	40	DCAB	
CCCn1c(N)c(C(=O)CN2CCCC[C@@H]2C)c(=O)n(C)c1=O	3565039	SPXDTWKXOONXED-NSHDSACASA-N	322.409	0.596	0	40	DCAB	
Cc1cccc(CSc2nnc(CCC(=O)O)c(=O)n2N)c1	4854829	YJRMYIGRSLVXJR-UHFFFAOYSA-N	320.374	0.970	0	40	DCAB	
O=C(C[C@@H](NCCCO)C(=O)O)Nc1ccc(F)cc1F	5258725	LGNIIMXSZVLAPZ-LLVKDONJSA-N	302.277	0.719	0	40	DCAB	
Cc1cn([C@H]2CCN(C[C@@H]3COC(C)(C)O3)O2)c(=O)[nH]c1=O	5954913	USLXQSDJLZPARW-GHMZBOCLSA-N	311.338	0.132	0	40	DCAB	
CCOC(=O)C(=O)Nc1sc(C(N)=O)c(C)c1C(=O)OC	8990198	QLAPQCMTELUPMS-UHFFFAOYSA-N	314.319	0.444	0	40	DCAB	
c1cnc(-c2nnc3sc(-c4ccc5nnnn5c4)nn23)cn1	20745165	PCKNWVFHPDBODR-UHFFFAOYSA-N	322.317	0.748	0	40	DCAB	
C[C@@H](OC(=O)Cn1nc(-c2ccc(F)cc2)oc1=O)C(N)=O	27791386	SAPLNNWKGZGFEL-SSDOTTSWSA-N	309.253	0.059	0	40	DCAB	
CC(C)[C@@H](NC(=O)CN1CCN(c2ccccn2)CC1)C(=O)O	32077297	VNECGDXUFNPBGK-OAHLLOKOSA-N	320.393	0.429	0	40	DCAB	
CCCS(=O)(=O)N1CCN(CC(=O)c2ccco2)CC1	38671221	AMXKJYLCYYBHEH-UHFFFAOYSA-N	300.380	0.820	0	40	DCAB	
COc1cc(-n2cnnn2)c(Cl)cc1C(=O)N1CCOCC1	40549689	BLEXONFFLXHIGF-UHFFFAOYSA-N	323.740	0.797	0	40	DCAB	
CCn1cnnc1CNC(=O)NC[C@@H](O)c1ccccc1OC	41446066	UYRCRJDINRMOFU-GFCCVEGCSA-N	319.365	0.839	0	40	DCAB	
CNS(=O)(=O)c1ccc(C)c(C(=O)NCCn2ccnc2)c1	42720909	JLXJATHRSPGUMI-UHFFFAOYSA-N	322.390	0.530	0	40	DCAB	
CCS(=O)(=O)c1ccc(N2CCN(CCO)CC2)cc1N	42783784	VBTLWJKWEWQXTC-UHFFFAOYSA-N	313.423	0.177	0	40	DCAB	
COc1ccccc1N1C(=O)[C@H]2[C@@H]3C[C@@H]([C@H](O)[C@H]3O)[C@@H]2C1=O	43753748	PWUYLOQJZOPQAR-RTULDMFRSA-N	303.314	0.172	0	40	DCAB	
C[C@H]1CCCN(CCNC(=O)c2cnc3n(c2=O)CCS3)C1	46878759	HTNYJNJHLVLITF-NSHDSACASA-N	322.434	0.811	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)N(CC(N)=O)C2CCCC2)C[C@@H](C)O1	47281728	ZBEIEKOFCDVXFS-PHIMTYICSA-N	319.427	0.070	0	40	DCAB	
Cc1oc(-c2cccs2)nc1CC(=O)OCC(=O)NC(N)=O	47480550	KSCLHGBOYQFDSV-UHFFFAOYSA-N	323.330	0.992	0	40	DCAB	
CC[C@@H](CO)NC(=O)NCc1ccc(S(=O)(=O)NC)cc1	47601966	CZGAKDRTYRUBGS-NSHDSACASA-N	315.395	0.165	0	40	DCAB	
CC1(C)Cc2cccc(OCCNC(=O)CCNC(N)=O)c2O1	48260530	JOLOBUQPKSTYED-UHFFFAOYSA-N	321.377	0.954	0	40	DCAB	
Cc1cc(CN2CCN(C(=O)[C@H](C)S(C)(=O)=O)CC2)on1	48342074	BSAIHDUNPDNPKF-NSHDSACASA-N	315.395	0.060	0	40	DCAB	
CCS(=O)(=O)N(C)CC(=O)Nc1ccccc1C(=O)OC	53645748	BYWIRZROSXQFBV-UHFFFAOYSA-N	314.363	0.693	0	40	DCAB	
O=C(Cn1cnnn1)N1CCN(CCc2ccccc2)CC1	53666669	PDWKMBQXBHGBRZ-UHFFFAOYSA-N	300.366	0.060	0	40	DCAB	
Cc1noc(C)c1CC(=O)N1CCC(N2CCNC2=O)CC1	54318230	JCCCZRLSXAVEDV-UHFFFAOYSA-N	306.366	0.850	0	40	DCAB	
CC(C)(C)OC(=O)NCCNC(=O)CCNc1ncccn1	58341136	VYJDGZUVBXABKT-UHFFFAOYSA-N	309.370	0.920	0	40	DCAB	
CC(=O)NCCNC(=O)C1CCN(C(=O)N2CCCC2)CC1	60489477	RWMQBSPSOXWNGH-UHFFFAOYSA-N	310.398	0.167	0	40	DCAB	
O=C(N[C@H]1CCc2nccn2C1)c1cccc(-n2cnnn2)c1	65463272	LJIGJZPKESCZAM-LBPRGKRZSA-N	309.333	0.604	0	40	DCAB	
Cn1cccc1C(=O)N1CCCC[C@H]1C(=O)N1CCOCC1	66486636	CXQIEJQFUQJRIL-AWEZNQCLSA-N	305.378	0.879	0	40	DCAB	
COc1ccccc1/C(C)=C/C(=O)N1CCO[C@H](C(N)=O)C1	66643796	SNWBVBZLTAVLEU-MARXPDLDSA-N	304.346	0.811	0	40	DCAB	
O=C(c1cc[nH]n1)N1CCN(C(=O)c2n[nH]c3ccccc23)CC1	69437665	XHJWJZGHRZMZSK-UHFFFAOYSA-N	324.344	0.884	0	40	DCAB	
COC[C@H](C)NC(=O)N1CCN(C(=O)c2cccc(O)c2)CC1	71185334	NCFKIIAREKGSHV-LBPRGKRZSA-N	321.377	0.895	0	40	DCAB	
CN1C(=O)CO[C@@H](C(=O)NCCO)[C@@H]1c1ccc(Cl)cc1	72241297	SVTPADNBVXSQMP-QWHCGFSZSA-N	312.753	0.347	0	40	DCAB	
Cc1nc(CCCNC(=O)[C@@H]2CCCN(C(=O)C3CC3)C2)n[nH]1	80979866	QEVNDSIRPFQKDI-CYBMUJFWSA-N	319.409	0.811	0	40	DCAB	
Cc1cc(C)c(S(=O)(=O)NN)c(C)c1N(C)S(C)(=O)=O	95117042	QIETWUPJGJXONX-UHFFFAOYSA-N	321.424	0.160	0	40	DCAB	
O=C(c1ccn(-c2cccc(F)c2)n1)N1C[C@@H](O)C[C@@H]1CO	95451180	YTMYLIMPJBIVMX-OLZOCXBDSA-N	305.309	0.579	0	40	DCAB	
O=C(CC1CC1)N1CCc2ncc(Cn3cncn3)n2CC1	96197009	DBMRDYSKHQXTCB-UHFFFAOYSA-N	300.366	0.708	0	40	DCAB	
CCOCC(=O)N1CCOC[C@]2(CCN(c3ncccn3)C2)C1	96202351	OZQMJONTDXZDCL-MRXNPFEDSA-N	320.393	0.568	0	40	DCAB	
CS(=O)(=O)N1CCO[C@]2(CCCN(c3cccnc3)C2)C1	96226354	QTSDYUOMSNFPON-AWEZNQCLSA-N	311.407	0.712	0	40	DCAB	
COCC(=O)N1CCO[C@@]2(COCCN(c3cccnc3)C2)C1	96229466	RUNREQRYMQHQEZ-MRXNPFEDSA-N	321.377	0.162	0	40	DCAB	
O=C(NCC(F)(F)F)[C@H]1CCCN(CCn2cncn2)C1	96441627	QXMXDBMDKABSFP-JTQLQIEISA-N	305.304	0.669	0	40	DCAB	
CC(C)CN1CCO[C@H](CN[C@@H]2CCCS(=O)(=O)C2)C1	96491547	IQMCKIMIHKLMBS-ZIAGYGMSSA-N	304.456	0.510	0	40	DCAB	
C[C@H](CNS(=O)(=O)c1ccccc1F)N1CCN(C)CC1	97598536	RSDWICRAUKXYMG-GFCCVEGCSA-N	315.414	0.740	0	40	DCAB	
NS(=O)(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1	100312832	YPFHKBFGEADHCD-TXEJJXNPSA-N	306.343	0.790	0	40	DCAB	
Cc1nc(C)n(C[C@H]2CCCN2CC(=O)N2CCO[C@@H](C)C2)n1	106664376	DPNTWEFHROFVDW-SWLSCSKDSA-N	321.425	0.607	0	40	DCAB	
Cc1cc(NC(=O)CN2CCN(C[C@H](C)O)[C@@H](C)C2)n(C)n1	106868086	CRUPMFZLSFREGK-STQMWFEESA-N	309.414	0.054	0	40	DCAB	
C[C@@H](CN1CCN2C(=O)C(=O)NC[C@@H]2C1)c1ccc(F)cc1	195573049	HOYVCXUCIRCGPE-SMDDNHRTSA-N	305.353	0.572	0	40	DCAB	
CCCC(=O)NCC(=O)NCc1ccnc(N2CCCC2)n1	224204826	CSFFPZJCAOAWBV-UHFFFAOYSA-N	305.382	0.609	0	40	DCAB	
COc1nccnc1O[C@H]1CCN(C(=O)Cn2cccn2)C1	225808225	XEQFYKBPAMAMGW-NSHDSACASA-N	303.322	0.362	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CCO[C@H](c2nc(C)c[nH]2)C1	257248189	JCOGZLABYJGEMO-NSHDSACASA-N	302.400	0.678	0	40	DCAB	
CC(C)N1CCN(C(=O)COc2ccccc2)C[C@@H]1C(N)=O	257298651	RMTJFNDWUMGRIX-CQSZACIVSA-N	305.378	0.472	0	40	DCAB	
O=C1[C@H]2[C@H]3C=C[C@@](C4OCCO4)(O3)[C@@H]2C(=O)N1c1ccccc1	409306229	PHUVQVQMYVZZOM-ZOPJHEKZSA-N	313.309	0.873	0	40	DCAB	
CCN1CC2(CN(Cc3cccnc3)C[C@H]3C[C@@H](O)CN32)C1	514290034	RQZUQWNNZQXBLC-HZPDHXFCSA-N	302.422	0.407	0	40	DCAB	biogenic,in-vitro
O=C(NCCn1cccn1)N1CCOC2(CCOCC2)CC1	546720072	QQPYURHTEMXRNB-UHFFFAOYSA-N	308.382	0.864	0	40	DCAB	
Cn1cccc(C(=O)NCc2cn(-c3cccs3)nn2)c1=O	575617907	XVNUQJRFCFRGQV-UHFFFAOYSA-N	315.358	0.958	0	40	DCAB	
CO[C@]1(CCC(N)=O)CCCN(C(=O)c2cncc(C)n2)C1	585277638	NYAOBQLTYDTIRW-HNNXBMFYSA-N	306.366	0.672	0	40	DCAB	
CO[C@@H]1CCN(C(=O)CN(C)C2CCCC2)C[C@H]1CC(N)=O	585278033	ZYYFDOQFTBQIKC-TZMCWYRMSA-N	311.426	0.600	0	40	DCAB	
CO[C@H]1CCCN(C(=O)CCn2cc(C)cn2)[C@H]1CCC(N)=O	585278146	QWJVLWUDDJNUHO-KBPBESRZSA-N	322.409	0.853	0	40	DCAB	
COc1cc(OC)cc(C(=O)N2CC3(CC(=O)N(C)O3)C2)c1	1549166456	DQFSXSVETXYCQU-UHFFFAOYSA-N	306.318	0.692	0	40	DCAB	
COC[C@@H]1CN(C)C(=O)[C@H]2CCN(C(=O)C3CC(O)C3)CC[C@@H]12	1565541861	FMUHMVIVMABYRQ-HAGFKGRBSA-N	324.421	0.347	0	40	DCAB	
COc1cc(C(=O)N2C[C@H]3CN(CC(C)C)C(=O)[C@H]3C2)on1	1565554253	VWTKDSDYZYTFPF-MNOVXSKESA-N	307.350	0.870	0	40	DCAB	
Cc1nc(C(=O)N[C@@H]2CCS(=O)(=O)C2)cc(C(F)(F)F)n1	1888834666	BKABBUJTCRKGQE-SSDOTTSWSA-N	323.296	0.721	0	40	DCAB	
Cc1cc(C)nc(N2CCO[C@H](C(=O)N3CCSCC3)C2)n1	1888897743	XGRCRRJEEZQDRB-ZDUSSCGKSA-N	322.434	0.874	0	40	DCAB	
CCN=c1nc(N2CCN(c3nccn4nccc34)CC2)cc[nH]1	1889138940	XVDBOVHTHOPZKQ-UHFFFAOYSA-N	324.392	0.700	0	40	DCAB	
CO[C@H]1[C@H](CNC(=O)Cc2c(C)n[nH]c2C)COC[C@H]1OC	2037961643	ZKGCLDRUFGQSFJ-KYOSRNDESA-N	311.382	0.362	0	40	DCAB	
CC(=O)N1CCOC[C@@]2(C1)CN(c1cccnc1)C(=O)CO2	2055796184	LZUIBSCHNUSALJ-OAHLLOKOSA-N	305.334	0.062	0	40	DCAB	
O=C(CCN1CC1)Nc1ccc(NC(=O)CCN2CC2)cc1	1623436	HAWHKWVODSHMMQ-UHFFFAOYSA-N	302.378	0.975	0	40	DCAB	
O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCNC1=O	6243804	RSUYOJOHOWKGAZ-GFCCVEGCSA-N	316.317	0.898	0	40	DCAB	
CC(=O)N1CCN([C@H]2CN(Cc3cc(C)on3)C[C@H]2C)CC1	107058219	JTOQIOOWTUCVEZ-WBMJQRKESA-N	306.410	0.967	0	40	DCAB	
CC1CCN(S(=O)(=O)N2CCC(CC(N)=O)CC2)CC1	56089063	JBJRSYAPJWSZFK-UHFFFAOYSA-N	303.428	0.551	0	40	DCAB	
COc1ccccc1N1C(=O)[C@H]2[C@@H]3C[C@H]([C@H](O)[C@H]3O)[C@@H]2C1=O	100927000	PWUYLOQJZOPQAR-CGUMJLSSSA-N	303.314	0.172	0	40	DCAB	
COc1ccc(OCCCNC(=O)N2CC[C@@H](C(N)=O)C2)cc1	56955803	XOVYVKBYUKTYNM-GFCCVEGCSA-N	321.377	0.981	0	40	DCAB	
CCN1C[C@@H](C(=O)N2CCC(NC(=O)C(C)C)CC2)CC1=O	57570703	CPSLSBAGWMODEI-LBPRGKRZSA-N	309.410	0.618	0	40	DCAB	
Cn1cc(CN2C[C@H]3O[C@H](C[C@H]3C(=O)N3CCCC3)C2)cn1	107264007	HOWDNAHGEDFZJQ-RBSFLKMASA-N	304.394	0.632	0	40	DCAB	
CCOC(=O)C1=NN[C@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12	100510416	DUSKOZOKHATRJQ-VHSXEESVSA-N	321.720	0.720	0	40	DCAB	
COC(=O)c1cc(OC)ccc1OCC(=O)N1CCOCC1	48264690	DDDOGGQNESNXBG-UHFFFAOYSA-N	309.318	0.719	0	40	DCAB	
NC(=O)[C@H]1C[C@@H](O)CN1c1ncnc2sc3c(c12)CCC3	12850469	WGORHNVUNUUFRW-VXNVDRBHSA-N	304.375	0.605	0	40	DCAB	
C[C@@H]1CCCCN1S(=O)(=O)N1CCCN(CCO)CC1	71349444	FJTGUPFGMNPHTK-CYBMUJFWSA-N	305.444	0.106	0	40	DCAB	
CC1=C(C(N)=O)[C@H](c2ccc(C)o2)N2NC(CCCO)=NC2=N1	4294245	JMMYOHRSNKPUDV-ZDUSSCGKSA-N	317.349	0.749	0	40	DCAB	
CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)CN(C)C2=O)c1C	6617540	VPDDAZQHCIOQJA-UHFFFAOYSA-N	321.333	0.885	0	40	DCAB	
CCCn1c(N)c(C(=O)CN(C)c2ccccc2)c(=O)[nH]c1=O	6910409	KPZSMCLCIYOIHD-UHFFFAOYSA-N	316.361	0.848	0	40	DCAB	
CC(=O)c1c(C)[nH]c(C(=O)N[C@@H](C)C(=O)N2CCOCC2)c1C	68736839	NIVOHYSKDFDXIQ-NSHDSACASA-N	321.377	0.811	0	40	DCAB	
CCOc1ncccc1C(=O)NC[C@@H](C)N1CCN(C)CC1	71867493	VIGAEAQTHMSUKQ-CYBMUJFWSA-N	306.410	0.846	0	40	DCAB	
CCNC(=O)Cc1ccc(NC(=O)N[C@@H]2CCCNC2=O)cc1	69349078	DIJPITOFLHWPEE-CYBMUJFWSA-N	318.377	0.765	0	40	DCAB	
O=C(CN1CCN(Cc2nccs2)CC1)Nc1nncs1	91981935	MXEABKKKMIWZJA-UHFFFAOYSA-N	324.435	0.751	0	40	DCAB	
CC(C)(O)CN1CCN(C(=O)CCCNc2ncccn2)CC1	69902417	HGDAYIQDPCRBDI-UHFFFAOYSA-N	321.425	0.584	0	40	DCAB	
CC(C)NC(=O)c1cccc2c1CCCN2CC(=O)NC(N)=O	8706747	FMVXCHWRZWHCFY-UHFFFAOYSA-N	318.377	0.772	0	40	DCAB	
C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(CCO)CC1	96806835	DOUWVGZLCPQUFT-CQSZACIVSA-N	303.406	0.574	0	40	DCAB	
CC1(C)CN(C(=O)c2cnc3ccccn23)CCS1(=O)=O	95417051	PRDDCPQCBVPQKE-UHFFFAOYSA-N	307.375	0.984	0	40	DCAB	
Cc1nnc2ccc(N3CCN(c4cnn(C)c4)C(=O)C3)nn12	98018810	FJNUBHNIKUXEGG-UHFFFAOYSA-N	312.337	0.019	0	40	DCAB	
O=C(C[C@H]1CCS(=O)(=O)C1)N1CCC[C@H](n2cncn2)C1	75583707	KCWZUVUKMMWIMS-NEPJUHHUSA-N	312.395	0.266	0	40	DCAB	
COc1c([C@@H]2CCCN2CC(=O)N2CCNC2=O)c(C)nn1C	75605311	DYIHZTHHXHZIIS-NSHDSACASA-N	321.381	0.426	0	40	DCAB	
CCCc1n[nH]c([C@@H]2CN(CCS(=O)(=O)CC)CCO2)n1	76049180	HNBPEBWRHUYGIF-NSHDSACASA-N	316.427	0.565	0	40	DCAB	
Cn1cccc1[C@H](O)CNC(=O)Cn1c(=O)oc2ccccc21	75155066	HBNMOLNAAVBELA-CYBMUJFWSA-N	315.329	0.783	0	40	DCAB	
COc1ccc(CNC(=O)Cn2nc3n(c2=O)CCCC3)cc1	98211245	LBJZQXWOUGLEQY-UHFFFAOYSA-N	316.361	0.706	0	40	DCAB	
CC(=O)N1CCN(Cc2ccc3cc[nH]c3c2)C[C@H](C(N)=O)C1	257311317	UIXIRKVJGSYMJN-HNNXBMFYSA-N	314.389	0.934	0	40	DCAB	
CCOCC(=O)NC[C@]1(O)CCCN(c2ccc(F)cn2)C1	257280366	OKOGRGDSXCBGLI-OAHLLOKOSA-N	311.357	0.705	0	40	DCAB	
O=C(NCCS(=O)(=O)CCc1ccccc1)[C@H]1CCCO1	252509931	YYSWMIJTYNJWQE-CQSZACIVSA-N	311.403	0.939	0	40	DCAB	
O=C(O)COc1ccc(CN2CC[C@H]3OCC(=O)N[C@H]3C2)cc1	257245993	IRZNJSXLBUJAOQ-UONOGXRCSA-N	320.345	0.239	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CCC[C@@H](c2ccnc(O)n2)C1	257207410	BHQFVKXMTJZHNJ-LLVKDONJSA-N	314.411	0.948	0	40	DCAB	
CNC(=O)[C@@H]1CN(C)CCN(C(=O)c2ccc(OC)c(F)c2)C1	257259231	KXKSMYPSRYFETN-GFCCVEGCSA-N	323.368	0.584	0	40	DCAB	
CCCn1nc(C)c(C(=O)N2CCO[C@@](C)(C(=O)NC)C2)c1C	257268492	MLWWXBMBANLUAY-MRXNPFEDSA-N	322.409	0.887	0	40	DCAB	
CCc1cc2nncn2c(SCCCC(=O)NC(N)=O)n1	279907463	JOPDWZCRECVJTO-UHFFFAOYSA-N	308.367	0.754	0	40	DCAB	
Cc1c(C(=O)NN2CC(=O)NC2=O)cnn1-c1ccc(F)cc1	40511928	RPWDTQAFSVARCO-UHFFFAOYSA-N	317.280	0.516	0	40	DCAB	
CO[C@H]1C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O1	5431141	JTQYAWBAXLZBQR-LPWJVIDDSA-N	304.295	0.174	0	40	DCAB	
CCc1ccc(NC(=O)C(=O)NCCN2CCNCC2)cc1	19818044	ZMNQRPHBIQDCLI-UHFFFAOYSA-N	304.394	0.209	0	40	DCAB	
Cc1cc(OC2CCN(C(=O)[C@@H]3CCC(=O)N3)CC2)nc(C)n1	390826667	OIOCXCFIFJAIBI-ZDUSSCGKSA-N	318.377	0.742	0	40	DCAB	
C[C@@H]1CN(C(=O)c2cn(CC3CCC3)nn2)c2ncnn2C1	1888847548	XBGSPTTZBUJGLL-SNVBAGLBSA-N	301.354	0.966	0	40	DCAB	
Cc1nn(C)c(C)c1CN1CC[C@@H]2OCC(=O)N(C)C[C@H]2C1	2037984402	ZTTPJSXQBOMIHC-ZFWWWQNUSA-N	306.410	0.716	0	40	DCAB	
CO[C@H]1CNC[C@@H]1NC(=O)c1ccncc1Br	195554075	LMJHZJJYXXFVSY-UWVGGRQHSA-N	300.156	0.561	0	40	DCAB	
CN(C)c1cc(N2CCN(CC3(O)CCOCC3)CC2)ncn1	2087122784	PHPBCTXLLJINTD-UHFFFAOYSA-N	321.425	0.206	0	40	DCAB	
COc1cccc(C(=O)NCCS(=O)(=O)N2CCCC2)c1	5272923	OKXXTARBCWOCAM-UHFFFAOYSA-N	312.391	0.851	0	40	DCAB	
COc1cc(C(=O)N2CC3(C2)CN(C)c2nccnc23)on1	2055795771	UVDYPZIWPDGEGR-UHFFFAOYSA-N	301.306	0.317	0	40	DCAB	
CCOC(=O)C1=NO[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12	100165854	WWOFOTPRBADOQH-GXSJLCMTSA-N	306.249	0.633	0	40	DCAB	
CCOc1ccc([C@H](C)NC(=O)Cn2cnnn2)cc1OC	40512695	RYACSSJSGYOGNR-JTQLQIEISA-N	305.338	0.958	0	40	DCAB	
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](N)C(C)C)C(C)C)C(=O)O	1668494	LSLXWOCIIFUZCQ-WOPDTQHZSA-N	315.414	0.336	0	40	DCAB	
O=C(O)CC[C@@H](NS(=O)(=O)c1cccc(Cl)c1)C(=O)O	3358672	HLWUFGHBMPJCRM-SECBINFHSA-N	321.738	0.936	0	40	DCAB	
O[C@H]1CO[C@@H](Oc2ccc(Br)cc2)[C@H](O)[C@@H]1O	4028608	RYMCGIWYPIFYRA-ZDCRXTMVSA-N	305.124	0.267	0	40	DCAB	biogenic
CNC(=O)NC(=O)[C@@H](C)OC(=O)c1cccc(NC(C)=O)c1	5989839	PLOUGJAZDSNKJR-MRVPVSSYSA-N	307.306	0.646	0	40	DCAB	
O=S(=O)(c1cccnc1)N1CCN(c2cnccn2)CC1	6269261	AZNZWZSFOSTMET-UHFFFAOYSA-N	305.363	0.383	0	40	DCAB	
CCCn1c(SCC(=O)NC(=O)NC(C)(C)C)n[nH]c1=O	6482168	YDMWCAZOZKXOOL-UHFFFAOYSA-N	315.399	0.698	0	40	DCAB	
CC(C)(C)OC(=O)Cn1nnc(-c2ccc(C(N)=O)cc2)n1	7143339	PEDZAADDWRALBQ-UHFFFAOYSA-N	303.322	0.781	0	40	DCAB	
CS(=O)(=O)CC[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)O	12504853	ZSBFDIPIJCQQCV-SNVBAGLBSA-N	319.766	0.958	0	40	DCAB	in-vitro
O=C(NC[C@@H]1OCCc2ccccc21)C(=O)N1CCOCC1	12637043	QRXONEJAVMGLEG-AWEZNQCLSA-N	304.346	0.275	0	40	DCAB	
CC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCC(=O)O)O1	12659366	PQJQDUMTNKVEQJ-KICMGLQKSA-N	318.322	0.484	0	40	DCAB	biogenic
Cn1c(=O)c2c(NC(=O)c3ccco3)ccnc2n(C)c1=O	13011031	UFNRQUNMMJZPNO-UHFFFAOYSA-N	300.274	0.478	0	40	DCAB	
CC1(C)NC(=O)N(CC(=O)NCc2ccc(C(=O)O)cc2)C1=O	13092102	KNBNDJARJNZUMG-UHFFFAOYSA-N	319.317	0.331	0	40	DCAB	
O=C(NCCN1CCOCC1)c1nc(-c2ccccc2)no1	13692488	MPZVUUYUWLOCKD-UHFFFAOYSA-N	302.334	0.799	0	40	DCAB	
O=C(NCCCN1CCOCC1)NC(=O)c1ccc(F)cc1	19911629	AVSNNOMITMGBAS-UHFFFAOYSA-N	309.341	0.987	0	40	DCAB	
COc1ccccc1NC(=O)C[C@@H]1SC(NC(=N)N)=NC1=O	20101701	DFAWIOOHBPDGMA-VIFPVBQESA-N	321.362	0.505	0	40	DCAB	
O=C(NCc1cccnc1N1CCOCC1)C1=COCCO1	31327306	DXWCWCZYOBTIKX-UHFFFAOYSA-N	305.334	0.423	0	40	DCAB	
COC(=O)c1ccc2c(c1)CCN2C(=O)[C@H]1CCS(=O)(=O)C1	32900761	BBRBTADFMINBJX-LBPRGKRZSA-N	323.370	0.797	0	40	DCAB	
O=C(Nc1ncccc1O)C1=CC=CN2CCS(=O)(=O)N=C12	40475464	TVEYILSZPCYCSC-UHFFFAOYSA-N	320.330	0.223	0	40	DCAB	
CN(C)C(=O)N1CCN(Cn2nnc3ccccc3c2=O)CC1	40520039	YFDZOPLRPPCAHA-UHFFFAOYSA-N	316.365	0.048	0	40	DCAB	
O=C(NC[C@@H]1CCS(=O)(=O)C1)c1n[nH]c(=O)c2ccccc12	44907913	USORVKZCJQHBAH-VIFPVBQESA-N	321.358	0.088	0	40	DCAB	
O=C(NCCN1CCOCC1)c1cccc(N2CCOC2=O)c1	44966052	JJMZKWXYERWRGT-UHFFFAOYSA-N	319.361	0.705	0	40	DCAB	
C1CN(CC2CCN(Cc3nnnn3C3CC3)CC2)CCO1	48232195	IQLZXOZYXYFMCP-UHFFFAOYSA-N	306.414	0.552	0	40	DCAB	
COc1ccc(NC(=O)c2cnc(C)cn2)cc1OCC(N)=O	48332343	VFMWGUVADLAMEM-UHFFFAOYSA-N	316.317	0.910	0	40	DCAB	
O=C(O)[C@H]1CC(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1	49466464	MFTFISPEYSUOGI-GOEBONIOSA-N	318.373	0.993	0	40	DCAB	
CCN1C[C@@H](C(=O)Nc2ccc3c(c2)oc(=O)n3C)CC1=O	69570448	KCYNDOBDEXCWOS-VIFPVBQESA-N	303.318	0.938	0	40	DCAB	
CN(CC1CCN(CCO)CC1)[C@@H](C(N)=O)c1ccc(F)cc1	70004899	NOFLHZNGYNGJLT-MRXNPFEDSA-N	323.412	0.988	0	40	DCAB	
CC(C)[C@H](C(=O)N1CCN(c2cnccn2)CC1)n1cncn1	71819732	WVDGLYLHWALIQP-CQSZACIVSA-N	315.381	0.614	0	40	DCAB	
Cc1cc(CN2CCN(C(=O)NC[C@H]3CCOC3)CC2)no1	89604822	RDPAITXNVADUJF-CYBMUJFWSA-N	308.382	0.847	0	40	DCAB	
CC(=O)N[C@@H](C)C(=O)NC[C@H](Cc1ccc(C)cc1)C(=O)O	89632198	RJJOIOJOGVQKAP-FZMZJTMJSA-N	306.362	0.879	0	40	DCAB	
Cc1noc([C@@H]2C[C@@H]3CCN(S(=O)(=O)N(C)C)C[C@H]3O2)n1	96042977	GELAVGUEVWAMHU-GARJFASQSA-N	316.383	0.336	0	40	DCAB	
O=C(C[C@@H]1COC[C@H]2CN(CC3CC3)C[C@@H]12)N1CCOCC1	96057242	OVIYPRFJARHZJX-OAGGEKHMSA-N	308.422	0.840	0	40	DCAB	
CCS(=O)(=O)N1CCOC[C@]2(CCN(CCOC)C2)C1	96087606	GWFCCZIXJTWFFF-ZDUSSCGKSA-N	306.428	0.007	0	40	DCAB	
c1nc2n(c1CN1CCOCC1)CCN([C@H]1CCOC1)CC2	96196918	ATZKLZFWIRDSEJ-AWEZNQCLSA-N	306.410	0.362	0	40	DCAB	
Cc1nnc(C[C@H]2C[C@H]3CN(C(=O)c4ccncn4)C[C@H]3O2)o1	96219339	NQTFTRCKMLAZOF-DMDPSCGWSA-N	315.333	0.640	0	40	DCAB	
CCCCS(=O)(=O)N1C[C@H]2O[C@H](C[C@@H]2C(=O)NC(C)C)C1	96252910	WQUZGAQVQLVVIR-FRRDWIJNSA-N	318.439	0.730	0	40	DCAB	
CCNC(=O)c1ccc2nnc([C@H]3CCN(C(C)=O)C3)n2c1	96267689	MFLLDIKKQWDACS-NSHDSACASA-N	301.350	0.815	0	40	DCAB	
CCc1nnc2n1C[C@H](NC(=O)c1cnn3cccnc13)CC2	97198023	HXETYGAUUGRIRP-SNVBAGLBSA-N	311.349	0.628	0	40	DCAB	
O=c1c2sccc2nc2n1[C@@H]1CS(=O)(=O)C[C@@H]1S2	98212119	OTKMRDUHEXIDPQ-RQJHMYQMSA-N	300.386	0.902	0	40	DCAB	
C[C@@H]1CN(C(=O)C[C@@H]2NC(=O)NC2=O)C[C@@H](c2ccccc2)O1	106864571	LSMAAKRNNQUPOS-WXHSDQCUSA-N	317.345	0.573	0	40	DCAB	
CC(C)(C)c1noc(OCC(=O)N2CCC[C@H](C(N)=O)C2)n1	107421837	XKRZXIHZCAEQEY-VIFPVBQESA-N	310.354	0.470	0	40	DCAB	
CN1C(=O)CO[C@@H]2CN(c3cc(C(F)(F)F)ncn3)C[C@@H]21	107801116	YMWREOSUHVMFGI-JGVFFNPUSA-N	302.256	0.541	0	40	DCAB	
COc1ccccc1N1C(=O)[C@@H]2[C@@H]3C=C[C@@](CO)(O3)[C@@H]2C1=O	169616457	BJEVEMRRSNALSU-ZWUHOBOKSA-N	301.298	0.501	0	40	DCAB	
Cn1cc(C(=O)NC[C@](O)(c2ccccc2)C(F)(F)F)nn1	206705036	MLWMLDWPJWWRMS-LBPRGKRZSA-N	314.267	0.995	0	40	DCAB	
COc1ccc(C[C@](C)(O)CNC(=O)N2CCNC2=O)cc1	206706568	XSMBHPKGZZRYHX-HNNXBMFYSA-N	307.350	0.724	0	40	DCAB	
O=C(c1ccc2c(c1)OCO2)N1CC(N2C(=O)CCC2=O)C1	238812668	ARKZMMALXMXZBP-UHFFFAOYSA-N	302.286	0.389	0	40	DCAB	
COC(=O)[C@]1(C)N[C@H](c2cccc(F)c2)[C@@H]2C(=O)N(C)C(=O)[C@H]21	245230204	NIWNVXFRJIUCRS-AZKPJATDSA-N	320.320	0.633	0	40	DCAB	
O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)NC[C@H]1CCCO1	253618624	YOFGUGKCUZFQGX-APLVYKGISA-N	304.346	0.089	0	40	DCAB	
NS(=O)(=O)c1ccc(CCC(=O)NCc2ccccn2)cc1	408600889	DCMHMSILDLYKTQ-UHFFFAOYSA-N	319.386	0.978	0	40	DCAB	
O=C(N[C@H]1CO[C@@H](CN2CCC(F)(F)CC2)[C@@H]1O)C1CCC1	514288729	AAXQYSGFGSVMJR-RWMBFGLXSA-N	318.364	0.762	0	40	DCAB	biogenic,in-vitro
CN(C)CCC(=O)N1CC2(C[C@@H](Oc3cnccn3)CCO2)C1	575403557	GSZZPFBXRFQHQH-ZDUSSCGKSA-N	320.393	0.567	0	40	DCAB	
COC[C@@]1(CC(=O)N(C)C)CN(Cc2c[nH]nc2C)CCO1	585275658	HRJAIOHUZVYJJF-OAHLLOKOSA-N	310.398	0.414	0	40	DCAB	
CO[C@@H]1COC[C@@H](N(C)S(=O)(=O)c2ccc(C)cc2)[C@@H]1O	585290913	ISRGFLGNECPDQN-MCIONIFRSA-N	315.391	0.390	0	40	DCAB	
CC(C)Cn1ccc(C(=O)N[C@H]2CCN([C@@H]3CCNC3=O)C2)n1	1014601575	JWMVNWKATMLBRP-GXTWGEPZSA-N	319.409	0.232	0	40	DCAB	
C=CC(=O)Nc1ccc(C(=O)NC[C@H]2CCS(=O)(=O)C2)cc1	1540748412	XVTPOLSPNWQOPG-LLVKDONJSA-N	322.386	0.976	0	40	DCAB	
COCC(=O)N[C@H]1CCc2onc(C(=O)N3CCCC3)c2C1	2055745782	ZVDXHYIVTRXNHI-JTQLQIEISA-N	307.350	0.531	0	40	DCAB	
COc1cc(C(=O)N2CC[C@]3(C2)Cn2ccnc2CN3C)on1	2055781565	OJFQNRREOWQPEB-OAHLLOKOSA-N	317.349	0.610	0	40	DCAB	
NS(=O)(=O)c1ccc2c(c1)Cc1cc(S(N)(=O)=O)ccc1-2	134278	OWMPZHPWGQQWFN-UHFFFAOYSA-N	324.383	0.553	0	40	DCAB	
COC(=O)c1nc(N)nc(C(=O)OC)c1C(=O)c1ccccn1	1588000	JGBCGFIGGYUAIG-UHFFFAOYSA-N	316.273	0.258	0	40	DCAB	
CCOC(=O)C1=NN[C@@H]2C(=O)N(c3ccccc3OC)C(=O)[C@H]12	4380642	LPBXLYYIGKHSND-QWRGUYRKSA-N	317.301	0.076	0	40	DCAB	
O=c1c2ccccc2ncn1C[C@@]1(O)C[C@@H]2NCCC[C@@H]2O1	5432583	YLYLCQRQSRDSQR-OFQRWUPVSA-N	301.346	0.626	0	40	DCAB	biogenic,in-vitro
CC1CCC2(CC1)NC(=O)N(Cc1nc(N)nc(N)n1)C2=O	7002669	ZXGUYVCTOUTWSG-UHFFFAOYSA-N	305.342	0.037	0	40	DCAB	
O=C(N[C@H]1C=CS(=O)(=O)C1)c1cc2ccccc2oc1=O	12022252	BLIVDEMXNJECRY-JTQLQIEISA-N	305.311	0.834	0	40	DCAB	
O=C(Cn1c(NCCO)nc2ccccc21)N1CCOCC1	12546479	OBFHFJUILTYKHO-UHFFFAOYSA-N	304.350	0.299	0	40	DCAB	
C[C@H](C(=O)NC(N)=O)N1CCN(C(=O)c2ccccc2)CC1	14199828	NABHHXCSGXTENP-LLVKDONJSA-N	304.350	0.028	0	40	DCAB	
Cc1[nH]c2[nH]n(-c3ccc(F)cc3)c(=O)c2c(=O)c1CCO	17030891	RHDZYWZPBCREDD-UHFFFAOYSA-N	303.293	0.989	0	40	DCAB	
Cc1nc(C)c(CC(=O)NCc2ccc3c(c2)OCO3)c(=O)[nH]1	19937489	CRAOISYXPLAPCP-UHFFFAOYSA-N	315.329	0.974	0	40	DCAB	
CCOc1ccccc1C(=O)N1CCNC(=O)[C@@H]1CC(=O)OC	32860193	QRWXDWQNTLCSNT-LBPRGKRZSA-N	320.345	0.589	0	40	DCAB	
Cc1cc(=O)oc2c(C)c(OCC(=O)NCC(=O)O)ccc12	35686315	ARPURKOBKRGPNU-UHFFFAOYSA-N	305.286	0.989	0	40	DCAB	
Cc1cc(NC(=O)NC[C@H]([C@@H]2CCOC2)N2CCOCC2)no1	40490221	AYAYZHWFEUAKPJ-CHWSQXEVSA-N	324.381	0.842	0	40	DCAB	
CC[C@@H]1CN(C(=O)Cn2nnn(-c3cccs3)c2=O)CCO1	44867737	YFDVTCKADVXMLG-SNVBAGLBSA-N	323.378	0.128	0	40	DCAB	
CC1(C)Oc2ccc(S(=O)(=O)NCCCO)cc2NC1=O	46089288	IGKWYWBHDWSLSK-UHFFFAOYSA-N	314.363	0.457	0	40	DCAB	
CC(C)(CNC(=O)c1ccc(C(N)=O)cn1)N1CCOCC1	58051786	VSFHJSYBMBWKFS-UHFFFAOYSA-N	306.366	0.021	0	40	DCAB	
CC(C)[C@@H](C)NC(=O)C1CCN([C@@H](C)C(=O)NC(N)=O)CC1	58296610	UECYOFMJUMCZHC-MNOVXSKESA-N	312.414	0.443	0	40	DCAB	
O=c1[nH]cccc1NS(=O)(=O)c1ccc2c(c1)OCCO2	58391961	MRHPOQOQELTQIE-UHFFFAOYSA-N	308.315	0.947	0	40	DCAB	
CCOC[C@@H](O)CN1CCN(C(=O)Cc2ccc(C)nc2)CC1	70040912	CVIDWHBLVFSUCY-INIZCTEOSA-N	321.421	0.474	0	40	DCAB	
Cn1c(=O)[nH]cc(C(=O)NCCc2c[nH]c3ccccc23)c1=O	70634686	OJIDNQCBTMEUII-UHFFFAOYSA-N	312.329	0.527	0	40	DCAB	
Cc1ccc(C(=O)NC2CCN(c3ncccn3)CC2)c(=O)[nH]1	75119937	GMJHKMGVVVXQTD-UHFFFAOYSA-N	313.361	0.872	0	40	DCAB	
COCCCNC(=O)[C@@H](C)N1CCN(c2ncccc2F)CC1	84486046	YDAIEURYGFQGEH-CYBMUJFWSA-N	324.400	0.884	0	40	DCAB	
Cc1noc(C)c1CNC(=O)N1CCN(S(C)(=O)=O)CC1	95955163	YTYBIMJGTMGYLI-UHFFFAOYSA-N	316.383	0.078	0	40	DCAB	
C[C@H](NC(=O)COCC(F)(F)F)C(=O)NCc1ccco1	95956326	WKPAZXZVONUABH-QMMMGPOBSA-N	308.256	0.979	0	40	DCAB	
CN(C)CCOC[C@@H]1CN(C(=O)CC2CC2)Cc2nnn(C)c21	96045461	CFWGROHUAIYUJX-ZDUSSCGKSA-N	321.425	0.619	0	40	DCAB	
CN(C)c1ncnc2c1CCN(C(=O)N1CCOCC1)CC2	96084015	DDJAKYKVYNMCSF-UHFFFAOYSA-N	305.382	0.395	0	40	DCAB	
CCN1C[C@@]2(CC1=O)CN(C(C)=O)CCN(C(=O)N(C)C)C2	96143492	QQWJOEIXPAIORC-HNNXBMFYSA-N	310.398	0.071	0	40	DCAB	
O=C(c1ccco1)N1CCn2cc(CN3CCOCC3)nc2C1	96197289	NWODDKJRKNPICW-UHFFFAOYSA-N	316.361	0.964	0	40	DCAB	
CN(C)c1ccncc1CNCC(C)(C)NS(C)(=O)=O	97115677	PLIVMQWXOFZCQO-UHFFFAOYSA-N	300.428	0.565	0	40	DCAB	
COCC(=O)N[C@@H]1CN(c2ncccn2)C[C@@H]2CCCO[C@@H]21	97953464	JQOSOTGVCDQUKA-SCRDCRAPSA-N	306.366	0.223	0	40	DCAB	
CCN(CC)C(=O)NCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	100848222	YJCPYKRZQWCHEM-CYDGBPFRSA-N	305.378	0.845	0	40	DCAB	
OCCN1CCN(C[C@@H](O)COC[C@H]2C[C@H]3CC[C@H]2C3)CC1	101244480	SHXPZYFBFXCBKJ-MWDXBVQZSA-N	312.454	0.410	0	40	DCAB	
Cc1cnn(C[C@H]2CCCN2C[C@@H](O)CN2CCOCC2)c1	106785785	WIKZCLBNBZWWCH-CVEARBPZSA-N	308.426	0.349	0	40	DCAB	
O=C1CC[C@H](C(=O)N[C@H]2CC[C@H](Oc3ncc(F)cn3)CC2)N1	252538083	MQCUZGOCFMVDKG-IJLUTSLNSA-N	322.340	0.701	0	40	DCAB	
COCCN1C(=O)CO[C@H]2CN(C(=O)c3ccsc3)C[C@@H]21	257206532	BDWQVMINZFTUBX-RYUDHWBXSA-N	310.375	0.446	0	40	DCAB	
CN(CC(=O)Nc1cccc(CC(=O)O)c1)S(C)(=O)=O	263166122	QDDIULDEIZWYHZ-UHFFFAOYSA-N	300.336	0.144	0	40	DCAB	
Cc1cnn(CCN2CCCN(S(=O)(=O)C3CC3)CC2)c1	374828409	KHBFCQMKAFMLLM-UHFFFAOYSA-N	312.439	0.691	0	40	DCAB	
CO[C@]1(C(=O)O)CCN(S(=O)(=O)c2cnn(C(C)C)c2)C1	530154891	WWKBNHUCAUNOPP-GFCCVEGCSA-N	317.367	0.328	0	40	DCAB	
CNC(=O)NC[C@H]1CN(Cc2cccc(C(=O)O)c2)CCO1	530207595	RGBPDNUJDUGLSF-ZDUSSCGKSA-N	307.350	0.515	0	40	DCAB	
CC(=O)N(C)[C@@H]1CC[C@@H](C(=O)N(C)Cc2ccncc2)[C@@H]1O	585280423	IPWGEJGYCNHHEA-KFWWJZLASA-N	305.378	0.658	0	40	DCAB	
CS(=O)(=O)N1C[C@@H]2CCN(C(=O)Cc3ccccn3)[C@@H]2C1	1565542037	FERWSZUNLPHEIX-WCQYABFASA-N	309.391	0.116	0	40	DCAB	
CNC(=O)C1(Nc2ccnn2C)CCN(C(=O)C(C)C)CC1	2055746551	ZMNDZNOBMADSOC-UHFFFAOYSA-N	307.398	0.595	0	40	DCAB	
Cn1c(=O)[nH]c(=O)c2c1nc(NN)n2CCCc1ccccc1	42071	OXGMHFKYUHYTME-UHFFFAOYSA-N	314.349	0.342	0	40	DCAB	
CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3)CC1	8429338	SDHJJTRQLAAMTF-UHFFFAOYSA-N	323.374	0.034	0	40	DCAB	
CC[C@@H](C)NC(=O)CN1CCN([C@@H](C)c2nc(C)no2)CC1	44744115	PXSIFIQRZZKYKL-NEPJUHHUSA-N	309.414	0.971	0	40	DCAB	
C[C@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)N(C)Cc1ccccc1	12774806	MFQTWQUICLCFHM-TZMCWYRMSA-N	310.419	0.810	0	40	DCAB	
Cc1cc(O)c2c(C)c(CC(=O)NCC(=O)O)c(=O)oc2c1	20412615	UAANSOHJVYOXJH-UHFFFAOYSA-N	305.286	0.859	0	40	DCAB	biogenic
CC(C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N(C)C	13012174	NZBZBXZAOAGQJZ-GFCCVEGCSA-N	309.391	0.838	0	40	DCAB	
COC[C@@H](C)NC(=O)NCc1ccnc(N2CCN(C)CC2)c1	65451951	YBMQDUFWOXGLOA-CYBMUJFWSA-N	321.425	0.668	0	40	DCAB	
Cn1c(CNC(=O)c2cc3ccccc3[nH]2)cc(=O)n(C)c1=O	9305234	MSTAXLDRTZOMOF-UHFFFAOYSA-N	312.329	0.495	0	40	DCAB	
CS(=O)(=O)c1ccc(C(=O)CSc2n[nH]c(N)n2)cc1	6879806	UPBWXQAAVQYFHA-UHFFFAOYSA-N	312.376	0.765	0	40	DCAB	
Cc1csc(N2CCN(CCCS(N)(=O)=O)CC2)n1	68457900	BWWNGQDWXGNZNX-UHFFFAOYSA-N	304.441	0.252	0	40	DCAB	
O=C(CN1CCCC[C@H]1Cn1cncn1)NCc1ccccn1	71876443	WFBYWDMBSNXJJI-HNNXBMFYSA-N	314.393	0.844	0	40	DCAB	
Cn1nc2c(cc1=O)CN(Cc1nc3ccccc3c(=O)[nH]1)CC2	72302394	YLIYWGREFNJFFR-UHFFFAOYSA-N	323.356	0.575	0	40	DCAB	
COc1ccc([C@H](O)CNC(=O)N[C@@H]2CCCCNC2=O)cc1	89438835	NXEVUEKGWBXOQV-ZIAGYGMSSA-N	321.377	0.697	0	40	DCAB	
CN(C)c1cc(C(=O)N2CCN([C@H]3CCC[C@@H]3O)CC2)ccn1	89322963	QYMHVZSJZHURSY-GJZGRUSLSA-N	318.421	0.819	0	40	DCAB	
CC(C)n1ccc(CC(=O)N[C@@H]2CCCN(CC(N)=O)C2)n1	1008015893	OLKBFQHELZLPDH-CYBMUJFWSA-N	307.398	0.072	0	40	DCAB	
CCN1CCN(S(=O)(=O)c2cnn(-c3ccccn3)c2)CC1	72239006	GRUPBTHYGGHUQH-UHFFFAOYSA-N	321.406	0.594	0	40	DCAB	
CC[C@@H](C)NS(=O)(=O)c1cc(C(=O)O)ccc1NCCO	217428120	DXHZQVKLIFTUSA-SECBINFHSA-N	316.379	0.866	0	40	DCAB	
O=C(NC[C@H]1OC[C@@H](NCc2ncc[nH]2)[C@@H]1O)c1ccccc1	77264354	ZXLNCORCMNYVQR-NFAWXSAZSA-N	316.361	0.058	0	40	DCAB	biogenic,in-vitro
CNc1c(Cl)cncc1S(=O)(=O)N1CCN(C)CC1	72210788	BURYXLDXNXJQKI-UHFFFAOYSA-N	304.803	0.713	0	40	DCAB	
O=C(O)c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@](CO)(O4)[C@@H]3C2=O)c1	222254852	RTOIUVQMNQZCCM-YWDSYVAPSA-N	315.281	0.190	0	40	DCAB	
Cc1conc1NC(=O)[C@@H]1OCC(=O)N(C)[C@H]1c1ccccc1	571691847	PTBZMMYOSNABRV-UONOGXRCSA-N	315.329	1.520	0	40	DCAB	
O=C(O)CN1CCOC[C@]2(C[C@@H](CNc3cccnc3)CO2)C1	96240661	MFMHLEYFUNMMCG-BBRMVZONSA-N	321.377	0.686	0	40	DCAB	
Cn1nnc(-c2ccc(OCC(=O)N3CCOCC3)cc2)n1	96232693	ZAOYNHVOOUWATJ-UHFFFAOYSA-N	303.322	0.115	0	40	DCAB	
CC(C)Cc1cc(C(=O)N2CC[C@@H]3OCC(=O)N[C@H]3C2)n(C)n1	257202240	ALAHUUWWVKCFHP-JSGCOSHPSA-N	320.393	0.348	0	40	DCAB	
CNC(=O)c1cccc([C@@H]2CNCCN2Cc2cnn(C)c2)c1	257292871	QNGRSQGVCOAYAR-INIZCTEOSA-N	313.405	0.926	0	40	DCAB	
CN(C)C(=O)CO[C@H]1CSC2(C1)CN(C(=O)CC1CC1)C2	575404818	VIPXFWPFBHLFGF-GFCCVEGCSA-N	312.435	0.978	0	40	DCAB	
CCN(CC)C[C@]1(O)CN(C(=O)c2ccccc2)CC[C@H]1O	585289473	HSIIHWJQRWYSKS-WBVHZDCISA-N	306.406	0.966	0	40	DCAB	
Cc1snnc1C(=O)N1CCc2ncnc(N(C)C)c2CC1	585110500	OJRZQMBKBQWDJI-UHFFFAOYSA-N	318.406	0.944	0	40	DCAB	
Nc1cn(CC(F)F)nc1C(=O)NCCCN1CCOCC1	685936353	SFDWXVIYFXIGTE-UHFFFAOYSA-N	317.340	0.183	0	40	DCAB	
CC(=O)Nc1nc(C(=O)N[C@]2(C)CCS(=O)(=O)C2)cs1	30719622	DYTJGIDORPEGET-LLVKDONJSA-N	317.392	0.409	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCCNC(=O)[C@@H]2CCCO2)cc1	30777145	PSQJIEGZPYTSOE-ZDUSSCGKSA-N	312.391	0.569	0	40	DCAB	
O[C@H]1[C@H](NCc2cccs2)[C@H]2CO[C@H](O2)[C@@H]1n1cccn1	952844673	FULLBSPONYIGLL-XGFWRYKXSA-N	307.375	0.760	0	40	DCAB	biogenic,in-vitro
Cc1noc(C)c1CC(=O)N1CCN([C@H]2CCC[C@@H]2O)CC1	78789292	CVMJQAXWMGMIIQ-GJZGRUSLSA-N	307.394	0.892	0	40	DCAB	
COc1ccccc1OCC(=O)N1CCO[C@H](CNC(C)=O)C1	84753064	SCYBQXUOTSNHHG-CYBMUJFWSA-N	322.361	0.438	0	40	DCAB	
COc1ccccc1S(=O)(=O)N1CCO[C@H](CC(=O)O)C1	91294206	AOMVIZIJDHXKFH-SNVBAGLBSA-N	315.347	0.559	0	40	DCAB	
COc1cc(/C=C(/C#N)C(=O)NC(N)=O)cc([N+](=O)[O-])c1O	8109702	MZUYDTBIGMYMRU-UQCOIBPSSA-N	306.234	0.411	0	40	DCAB	
CN(C)Cc1noc2c1C[C@@H](NC(=O)c1ccn(C)n1)CC2	2055734560	JQBHQUJYESQURH-JTQLQIEISA-N	303.366	0.757	0	40	DCAB	
CCCC(=O)NCC(=O)NCc1ccnc(N2CCCCC2)n1	206726804	GHJYMZNVEUBKPC-UHFFFAOYSA-N	319.409	0.999	0	40	DCAB	
C[C@@H](CNC(=O)CN1CCSC1=O)N1C[C@@H](C)O[C@H](C)C1	40512353	XESXOAPBEKMULF-QJPTWQEYSA-N	315.439	0.769	0	40	DCAB	
CN(CC(=O)NCCc1cccc2cccnc12)S(C)(=O)=O	40508734	BUDPVYMFYMIKSQ-UHFFFAOYSA-N	321.402	0.785	0	40	DCAB	
O=C(NCc1ccccc1OC(F)(F)F)[C@@H]1C[C@@H](O)CN1	40855954	OVIRACXPWNSNHH-ZJUUUORDSA-N	304.268	0.924	0	40	DCAB	
O=C(NCCNC(=O)N1CCC[C@H](O)C1)c1ccccc1F	52562716	VIZGBFILRAVFHT-NSHDSACASA-N	309.341	0.722	0	40	DCAB	
Cn1ccc(NC(=O)c2ccc(CCNS(C)(=O)=O)cc2)n1	22475743	FEHFAIKVABLCOY-UHFFFAOYSA-N	322.390	0.764	0	40	DCAB	
O=C1NC[C@H](COc2ccc(OC[C@H]3CNC(=O)O3)cc2)O1	552806	JXSJXWVGTDQKEF-VXGBXAGGSA-N	308.290	0.661	0	40	DCAB	
CC(C)C[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](N)CC(C)C)C(=O)O	5519481	LSPYFSHXDAYVDI-UTUOFQBUSA-N	315.414	0.480	0	40	DCAB	
O=C1SCC[C@H]1NS(=O)(=O)c1ccc2c(c1)OCCO2	6667864	NQZTUBNGXAWHEJ-SECBINFHSA-N	315.372	0.768	0	40	DCAB	
CNC(=O)NC(=O)[C@@H](C)N(C)CC(=O)Nc1cccc(OC)c1	8065728	XZLTUBNMBDKFMB-SNVBAGLBSA-N	322.365	0.410	0	40	DCAB	
O=C1CN(C(=O)COc2ccccc2Br)CCN1	9656887	PFBRTNJECBEUNL-UHFFFAOYSA-N	313.151	0.786	0	40	DCAB	
Cc1ccc(S(=O)(=O)N[C@H](C)C(N)=O)c(Br)c1	12951118	DYWAKOKVJFNQPS-SSDOTTSWSA-N	321.196	0.910	0	40	DCAB	
Cn1nccc1CN1CCc2c(N)nc(N3CCCC3)nc2C1	19289240	LUPUHWXREGRYFZ-UHFFFAOYSA-N	313.409	0.951	0	40	DCAB	
CCn1cc(S(=O)(=O)N2CCC[C@@]3(CC=CNC3=O)C2)cn1	19525055	IMNHIIRKJSZGIU-AWEZNQCLSA-N	324.406	0.708	0	40	DCAB	
CCS(=O)(=O)NCCNc1ccc(-n2nc(C)cc2C)nn1	19924138	TUGVJHWHOBDUFT-UHFFFAOYSA-N	324.410	0.630	0	40	DCAB	
Cc1ccc(CNC(=O)CN2CCN(CCO)CC2)cc1F	22817612	JIPUBARKUDJPHU-UHFFFAOYSA-N	309.385	0.360	0	40	DCAB	
Cn1ccs/c1=N\C(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O	23688678	GXPZYJLLENAMCM-AOGBOPSGSA-N	319.386	0.855	0	40	DCAB	
Cc1nn(C)cc1CNC(=O)c1cnc2sccn2c1=O	28233455	WUVUXTAHGWYNGW-UHFFFAOYSA-N	303.347	0.728	0	40	DCAB	
CN1C[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)CC1=O	32144416	LCVUBBDRJSTERL-HNNXBMFYSA-N	301.390	0.809	0	40	DCAB	
O=C(NCCCN1CCCC1=O)c1cnc2ccccn2c1=O	40488819	NEKIKYMDGUTSIM-UHFFFAOYSA-N	314.345	0.437	0	40	DCAB	
O=C(CN1CCSCC1)NC[C@H]1COc2ccccc2O1	40540645	VNLMZYFNOXXIIG-LBPRGKRZSA-N	308.403	0.991	0	40	DCAB	
Cc1noc(CS(=O)(=O)CC(=O)N2C[C@H](C)C[C@@H](C)C2)n1	44938351	BKMCXGNEBNCFLP-NXEZZACHSA-N	315.395	0.797	0	40	DCAB	
CC[C@@H](CO)NC(=O)NCc1ccc(Cn2cncn2)cc1	44946614	JJPMOYQIHKVNBD-AWEZNQCLSA-N	303.366	0.897	0	40	DCAB	
CN1C[C@@H](C(=O)N[C@H]2CCN(Cc3ccccc3)C2)CC1=O	46147915	NDARZRZEJYSWRG-GJZGRUSLSA-N	301.390	0.855	0	40	DCAB	
CN(C)c1ncccc1CNC(=O)[C@H]1CCCN(C(N)=O)C1	46946010	MZBGSAWMWIXUBT-LBPRGKRZSA-N	305.382	0.555	0	40	DCAB	
NC(=O)C1(CNC(=O)[C@H]2COc3ccccc3O2)CCOCC1	47930924	OLVLSWHGMXUDQJ-CYBMUJFWSA-N	320.345	0.225	0	40	DCAB	
CCNC(=O)CN1CCN(C(=O)Nc2ccc(OC)nc2)CC1	48018427	GUWSEQJIWBSIHQ-UHFFFAOYSA-N	321.381	0.376	0	40	DCAB	
Cc1noc(C2CCN(CC(=O)N3CCO[C@H](C)C3)CC2)n1	54677968	RPUZXPRUNLLDCV-LLVKDONJSA-N	308.382	0.805	0	40	DCAB	
Cc1cnn(CC(=O)N2CCN(Cc3cc(C)no3)CC2)c1	55078664	HPTRAHKMTLAVEM-UHFFFAOYSA-N	303.366	0.832	0	40	DCAB	
Cc1occc1C(=O)N1CCN(CCS(C)(=O)=O)CC1	56513316	ZJKDALUVDQQKAR-UHFFFAOYSA-N	300.380	0.390	0	40	DCAB	
COc1ccc(CC(=O)N2CCN([C@H](C)C(N)=O)CC2)cc1	58392335	LSJYVNVEHPRFHD-GFCCVEGCSA-N	305.378	0.256	0	40	DCAB	
CN(Cc1nc2ccccc2n1C)C(=O)[C@@H](N)Cc1c[nH]cn1	67726211	KPDQSPWQSJHHRD-LBPRGKRZSA-N	312.377	0.825	0	40	DCAB	
C[C@H](C(=O)NC[C@@H]1CCCO1)N1CCCC[C@@H]1Cn1cncn1	71878705	LNZIKERFRJALBS-KFWWJZLASA-N	321.425	0.816	0	40	DCAB	
CN1CCN(C(=O)CCOc2ccccc2F)[C@H](C(N)=O)C1	72350841	MAWBYWBUGIHAHI-LBPRGKRZSA-N	309.341	0.223	0	40	DCAB	
NC(=O)[C@@H]1CCN(C(=O)c2ccc(-c3ccccc3)[nH]c2=O)C1	75120283	GGJBYJWENBJWQY-GFCCVEGCSA-N	311.341	0.989	0	40	DCAB	
Cc1ccc(C)c(CS(=O)(=O)[C@@H]2CS(=O)(=O)C[C@H]2O)c1	95450348	FTDQCUACUOIMHX-CHWSQXEVSA-N	318.416	0.376	0	40	DCAB	
O=C(c1cccnc1)N1CC(S(=O)(=O)NC2CCCC2)C1	96005453	SLQMKTCEIAECSU-UHFFFAOYSA-N	309.391	0.768	0	40	DCAB	
Cc1cnc(C(=O)N2CCc3c(CN(C)C)n[nH]c3C2)cn1	96084094	ADEJCCBJUDNBHA-UHFFFAOYSA-N	300.366	0.768	0	40	DCAB	
COCCN1C(=O)C[C@@H]2[C@H]1CCN2C(=O)c1ccncc1F	96205789	BUHHXIYMVSIALE-CHWSQXEVSA-N	307.325	0.683	0	40	DCAB	
O=C1NCCO[C@H]2CN(C(=O)Cc3ccc(F)cc3)CC[C@@H]12	96206278	LZUXMKSWOWRHNA-KGLIPLIRSA-N	306.337	0.732	0	40	DCAB	
C[C@@H]1C[C@H]1C(=O)N1CCN(CC(=O)Nc2ccncc2)CC1	96443482	HDPSLRGLKFZSJT-TZMCWYRMSA-N	302.378	0.820	0	40	DCAB	
CCOC(=O)N1CCc2nnc(-n3ccc(C(=O)O)n3)cc2C1	96517392	RPEUTKXKZFAJED-UHFFFAOYSA-N	317.305	0.875	0	40	DCAB	
Cc1nc2n(n1)C[C@@H](NC(=O)NCCOCC(F)F)CC2	191590799	FQQZHMJYVDBGOK-VIFPVBQESA-N	303.313	0.482	0	40	DCAB	
CN(C)c1cncc(O[C@H]2CCN(C(=O)Cn3cccn3)C2)n1	225402814	QWHHBMIJKLSDIO-LBPRGKRZSA-N	316.365	0.419	0	40	DCAB	
Cc1ccccc1CC(=O)N1C[C@@H](O)[C@H](N2CCN(C)CC2)C1	257287387	PPTCMCKCJRUJFJ-IAGOWNOFSA-N	317.433	0.357	0	40	DCAB	
COCCn1cc([C@H]2OCC[C@@H]2C(=O)N[C@H](C)C(=O)O)cn1	566737483	KCJUOQDXSLXRFC-ADEWGFFLSA-N	311.338	0.196	0	40	DCAB	
CCn1ccnc(N(C)C[C@H]2OCC[C@H]2c2nc[nH]n2)c1=O	1551459775	LMVIUHHNWVUMBM-GHMZBOCLSA-N	304.354	0.390	0	40	DCAB	
CN(C)CCN1CCO[C@@H]2CCN(C(=O)c3cc[nH]c3)CC[C@H]21	1565551252	LCJXMXAFIPLWAP-HZPDHXFCSA-N	320.437	0.882	0	40	DCAB	
COCCN1C[C@@H]2CN(C(=O)c3cccc(Cl)n3)C[C@@H]2C1=O	1565555175	VHWXHPXIAGYNEH-MNOVXSKESA-N	323.780	0.912	0	40	DCAB	
CCn1nc(C)c(C(=O)N(C)[C@@H]2COC[C@@H](OC)[C@H]2O)c1C	1615109304	XUIZAEWKNNHCQS-BZPMIXESSA-N	311.382	0.367	0	40	DCAB	
Cc1cc(N2CCC[C@@H](N(C)S(C)(=O)=O)C2)n2nccc2n1	1888853410	VSVJRGNKAOSHGN-GFCCVEGCSA-N	323.422	0.898	0	40	DCAB	
Cc1noc(CC(=O)N2CCC3(CC(NC(=O)N(C)C)C3)C2)n1	2056214987	QSMNQTHCIRLELG-UHFFFAOYSA-N	321.381	0.573	0	40	DCAB	
Cc1cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NC3CC3)[C@@H]4C2=O)no1	9134518	QNXVVHRREVQGSO-QZDOHJIMSA-N	315.329	0.548	0	40	DCAB	
Cn1c(SCC(=O)N2CCOCC2)nnc1-c1cnccn1	1325541	UTGFJGZMLVNLHU-UHFFFAOYSA-N	320.378	0.223	0	40	DCAB	
C[C@@H]1CN([C@H](C)CNC(=O)[C@@H]2CC(=O)N(C3CC3)C2)C[C@@H](C)O1	106510620	SXAUNLLPTSVXTJ-AAVRWANBSA-N	323.437	0.611	0	40	DCAB	
COc1ccc(CCNC(=O)CN2CCCC2=O)cc1OC	8135795	UKZWWQIDLWDNTF-UHFFFAOYSA-N	306.362	0.985	0	40	DCAB	
COC[C@@H](C)NC(=O)CS(=O)(=O)c1cc(F)ccc1F	44947476	ZQKKPDOBENABLU-MRVPVSSYSA-N	307.318	0.890	0	40	DCAB	
Cn1c(C(=O)NCC(=O)N2CCCC2)nc2ccccc2c1=O	36360138	DOWFAHLUKNQZKL-UHFFFAOYSA-N	314.345	0.286	0	40	DCAB	
O=C(NC[C@@H]1COC2(CCCC2)O1)N[C@@H]1CCS(=O)(=O)C1	95459419	CDKVLHDEMUPYMR-GHMZBOCLSA-N	318.395	0.158	0	40	DCAB	
Cc1ccc(C(=O)O)cc1N1C(=O)C[C@@H](N2CCOCC2)C1=O	100857842	XLYBVXUPPJUGPY-CYBMUJFWSA-N	318.329	0.657	0	40	DCAB	
C[C@H](c1ccc(F)cc1)N(C)C(=O)CNC(=O)Cn1cncn1	48302396	CMLGKWDGIXIVDS-LLVKDONJSA-N	319.340	0.753	0	40	DCAB	
Cc1nnc(SCc2nnnn2-c2ccc(F)cc2)[nH]c1=O	13552172	CYLVIRVOQWQABM-UHFFFAOYSA-N	319.325	0.880	0	40	DCAB	
O=C(C[C@H](C(=O)O)N1CCNCC1)Nc1ccc2c(c1)OCO2	22592958	LPRNKULPBGOFOO-LLVKDONJSA-N	321.333	0.102	0	40	DCAB	
CN1CCC(NC2(Cc3cc(C(C)(C)O)on3)COC2)CC1	67897927	PQSSLTIJOYWHTD-UHFFFAOYSA-N	309.410	0.897	0	40	DCAB	biogenic,in-vitro
CC(C)CS(=O)(=O)CC(=O)N1C[C@@H](C(N)=O)CC[C@@H]1C	71829537	PQQKSSOGWHDONR-QWRGUYRKSA-N	304.412	0.170	0	40	DCAB	
COc1ccc(CC(=O)OCc2nc(N)nc(N)n2)c(OC)c1	7424988	HGCNYXAKOPLWJH-UHFFFAOYSA-N	319.321	0.339	0	40	DCAB	
C[C@H](CNC(=O)Nc1ccn(CC(F)F)n1)N1CCOCC1	72313320	NDMWUTWJTPUYRJ-SNVBAGLBSA-N	317.340	0.990	0	40	DCAB	
C[C@H](NC(=O)C1CCN(S(C)(=O)=O)CC1)[C@H]1CCCO1	27888610	KGFYLJJNARQADR-CMPLNLGQSA-N	304.412	0.342	0	40	DCAB	
CCOc1ccc(NS(=O)(=O)C2=NN=C[C@H]2C(=O)O)cc1	37731734	MZEJNPAQQURARJ-SNVBAGLBSA-N	311.319	0.926	0	40	DCAB	
COc1c2c(c(NS(C)(=O)=O)c3c1OCO3)CCN(C)C2	32124356	WZHOVUBMCFBSHU-UHFFFAOYSA-N	314.363	0.783	0	40	DCAB	biogenic
CC(C)(C)c1oc(C(N)=O)cc1CN1CCC[C@](O)(CO)C1	72134457	SGGILNCCWHVJRB-MRXNPFEDSA-N	310.394	0.995	0	40	DCAB	
Cc1cc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)c(C)s1	44868332	JJBYNXZQXPFXSO-SECBINFHSA-N	309.434	0.830	0	40	DCAB	
CN(C)C(=O)COC[C@]12COC[C@H]1CN(Cc1ccoc1)C2	96108690	GRQMQEROYKZPPG-ZBFHGGJFSA-N	308.378	0.833	0	40	DCAB	
CN1CCN(C(=O)[C@@H]2CC[C@@H]3[C@@H](CCN3CC3CC3)O2)CC1	96057349	GKUUZUXIAGBEDR-OAGGEKHMSA-N	307.438	0.792	0	40	DCAB	
CC(=O)NCC(=O)N1CCC[C@]2(CCN(CC3CC3)C2=O)C1	96224208	UJRCUHWLZJBFLU-INIZCTEOSA-N	307.394	0.374	0	40	DCAB	
COCCNC(=O)[C@H]1C[C@@H]2CCN(c3ccc(C)nn3)C[C@H]2O1	96066081	HHYOOPXYISRRSW-BFHYXJOUSA-N	320.393	0.531	0	40	DCAB	
O=C(CN1CCN(Cc2ccccc2)CC1)N1CCOCC1	22585975	MPYDNECKFQRZPR-UHFFFAOYSA-N	303.406	0.663	0	40	DCAB	
COc1cccc(CN2C[C@@]34CNC[C@@H](C[C@@H]3S2(=O)=O)O4)c1	96263989	ODZLFQIDLQOXMY-ILXRZTDVSA-N	324.402	0.340	0	40	DCAB	
CCS(=O)(=O)C[C@]1(c2ccc(C)cc2)OC[C@@H](CO)O1	96531831	SDCFOOMUBOCGSS-KGLIPLIRSA-N	300.376	0.990	0	40	DCAB	
COCCN1CCN(C(=O)[C@@H]2CCOC2)Cc2cccnc21	96198871	WMWVCLMJYCMDNY-CQSZACIVSA-N	305.378	0.913	0	40	DCAB	
O=C(COCc1nc(-c2ccncc2)no1)NC[C@H]1CCCO1	96182043	BAMYDIHBMLTOOL-GFCCVEGCSA-N	318.333	0.943	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@]12CCCN(C(=O)[C@H]1CCCO1)C2	247521148	LOINRTWWYVTCBQ-TZMCWYRMSA-N	316.423	0.582	0	40	DCAB	
COc1ccc([C@@H]2CNCCN2C(=O)CN2CCOCC2)cc1	257215133	COVPDYSVKYLIRX-INIZCTEOSA-N	319.405	0.500	0	40	DCAB	
Cc1nccn1[C@@H]1CC[C@@H](NC(=O)Cn2cc(Cl)cn2)[C@H]1O	257269290	MPJCCROBXHORSV-YRGRVCCFSA-N	323.784	0.922	0	40	DCAB	
O=C(c1ncccn1)N1CCOC[C@@H](Cc2cc(O)ncn2)C1	257202210	AKWYWTITVCTMAN-NSHDSACASA-N	315.333	0.304	0	40	DCAB	
CC(=O)N(C)[C@@H]1CC[C@@H](C(=O)NCCCn2ccnc2C)[C@@H]1O	585281383	WUCLYAVJCUINIO-KFWWJZLASA-N	322.409	0.316	0	40	DCAB	
CNC(=O)C[C@@]1(CO)CCCN1C(=O)CN(C)C1CCCC1	585279632	WKUVLUGPTMKOFO-MRXNPFEDSA-N	311.426	0.350	0	40	DCAB	
CN(C)CCC(=O)N1Cc2ccnn2C[C@@H](OCC2CC2)C1	585099177	RLJAVSZWDCJHLB-HNNXBMFYSA-N	306.410	0.972	0	40	DCAB	
CN(CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)CC1CCCCC1	29455059	RHLRBHHHQAFIRG-UHFFFAOYSA-N	322.409	0.361	0	40	DCAB	
C[C@@H](NS(C)(=O)=O)C(=O)N1CCC[C@H](c2ccn[nH]2)C1	72313341	XFFRJBWLQGUSNV-ZJUUUORDSA-N	300.384	0.053	0	40	DCAB	
CC(=O)N1CCCC[C@@H]1CC(=O)N1CCN(C[C@H](C)O)CC1	75603019	VIKVLTMTGDSQFW-DZGCQCFKSA-N	311.426	0.303	0	40	DCAB	
CCN(C(=O)COCCOc1ccccc1)[C@@H]1CC(=O)NC1=O	103399415	SAZKYEKMORTBKZ-CYBMUJFWSA-N	320.345	0.346	0	40	DCAB	
Cc1noc(C)c1C(=O)N1CCC[C@@H](NC(=O)CN(C)C)CC1	19745560	FKGRBEKHGKBBAQ-CYBMUJFWSA-N	322.409	0.964	0	40	DCAB	
O=C(N[C@H]1CCSC1=O)c1cc(N2CCOCC2)ncn1	244986054	JDMTYQDIEHJGEN-VIFPVBQESA-N	308.363	0.075	0	40	DCAB	
O=C(O)c1ccc(CCNC(=O)[C@H]2CCCS2(=O)=O)cc1	564469372	DJKLWDCYPYQVLB-GFCCVEGCSA-N	311.359	0.621	0	40	DCAB	
O=C([C@@H]1CCc2nnnn2CC1)N1CCOCC2(CCC2)C1	565078689	KGQVSHXFKBQIFP-GFCCVEGCSA-N	305.382	0.655	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H]1C(=O)NCCOc1ccccc1	25646056	IBNFJGZZWUKUDK-CYBMUJFWSA-N	312.391	0.606	0	40	DCAB	
COCCN1C(=O)C[C@@H]2[C@H]1CCN2C(=O)CCc1cncnc1	1565542430	ZFPIZCHJXBPKCX-ZIAGYGMSSA-N	318.377	0.257	0	40	DCAB	
CCOCC(=O)N[C@@H]1CCc2onc(C(=O)NC(C)C)c2C1	2055738729	MPURJNXBSYCDQE-SNVBAGLBSA-N	309.366	0.823	0	40	DCAB	
CNC(=O)[C@]1(Nc2cccc(F)c2)CCN(C(=O)COC)C1	2055747726	QEUFVEOCOKHDOX-HNNXBMFYSA-N	309.341	0.601	0	40	DCAB	
O=C1NC2=C(C(=O)N(CCCO)C2)[C@@H](c2ccc(F)cc2)N1	35590229	BBBJDTHYYRXTGI-CYBMUJFWSA-N	305.309	0.658	0	40	DCAB	
O=C(C1CCN(Cc2nnnn2C2CC2)CC1)N1CCCC1	40494065	LSUIZZGFEXTRHM-UHFFFAOYSA-N	304.398	0.842	0	40	DCAB	
C[C@H](C(=O)N1CCC(C(N)=O)CC1)S(=O)(=O)c1ccccc1	40493654	XJLMEOPJBKQHJN-LLVKDONJSA-N	324.402	0.573	0	40	DCAB	
C[C@@H](OC(=O)c1nccnc1N)C(=O)NCc1cccs1	32776169	KWWQESKTDNOMQV-MRVPVSSYSA-N	306.347	0.982	0	40	DCAB	
CNS(=O)(=O)c1ccc(CCC(=O)Nc2nc[nH]n2)cc1	23142230	MGCAEDOALYZUSU-UHFFFAOYSA-N	309.351	0.284	0	40	DCAB	
Cc1cccc(-n2ncc3c(N(CCO)CCO)ncnc32)c1	3912263	ZWRSZCIZGYSQNP-UHFFFAOYSA-N	313.361	0.915	0	40	DCAB	
CCOC(=O)C(CC(=O)O)=C(C(=O)OCC)C(=O)OCC	4683012	BFNCQMQCRCGTNS-UHFFFAOYSA-N	302.279	0.447	0	40	DCAB	
COC(=O)NCC(=O)OCC(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2	107339584	DFCVUJROQKAQNO-BJDJZHNGSA-N	312.366	0.827	0	40	DCAB	
Cn1ccnc1C1(O)C[C@H]2CC[C@H](C1)N2C(=O)N1CCOCC1	100127640	OJXJCIHOYVALMK-CHWSQXEVSA-N	320.393	0.687	0	40	DCAB	
C[C@@H](C(=O)NCCN(C)C)N(c1ccccc1)S(C)(=O)=O	10111572	HHBHYXWSIOZPCT-LBPRGKRZSA-N	313.423	0.519	0	40	DCAB	
CCC(=O)c1ccc(OC[C@@H](O)CN2C(=O)CN(C)C2=O)cc1	44871043	KXIPDUZAQUOXMZ-LBPRGKRZSA-N	320.345	0.913	0	40	DCAB	
C[C@@H](CNC(=O)NC[C@H](c1ccco1)N(C)C)N1CCOCC1	44949270	PIBVQLIEQPUJRY-UONOGXRCSA-N	324.425	0.902	0	40	DCAB	
O=C(NCCOc1ccccc1)C(=O)Nc1c[nH]ccc1=O	44902898	YBHFDOIKPYSFOU-UHFFFAOYSA-N	301.302	0.509	0	40	DCAB	
Cn1nccc1CN1C[C@H](C(=O)N2CCCCO2)[C@H]2OCC[C@H]21	108536106	QNWRFCBIDUJHGM-RRFJBIMHSA-N	320.393	0.563	0	40	DCAB	
NS(=O)(=O)c1ccc(CCC(=O)NC[C@H]2CCCO2)cc1	105716012	BUJLYZSWFHDWGO-GFCCVEGCSA-N	312.391	0.562	0	40	DCAB	
CCN(CC)C(=O)NCCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	100848218	YJCPYKRZQWCHEM-ZDEQEGDKSA-N	305.378	0.845	0	40	DCAB	
CN(CC(N)=O)C(=O)C(=O)Nc1ccc2c3c(cccc13)CC2	95367684	BXXGTKZGFSCQRS-UHFFFAOYSA-N	311.341	0.821	0	40	DCAB	
C[C@H](C(=O)NC(N)=O)N1C(=O)N[C@@](C)(c2ccccc2)C1=O	2645852	RHUOAINZKRSBII-CLAHSXSESA-N	304.306	0.037	0	40	DCAB	
Cc1nc(N2CCN(c3ccccc3)CC2)[nH]c(=O)c1CCO	12324351	PWMCJSHDJNNGNP-UHFFFAOYSA-N	314.389	0.940	0	40	DCAB	
NC(=O)NC(=O)CCN1CCC[C@@H]1c1nnc2n1CCCCC2	72291806	LXCYLGUWPJALRX-LLVKDONJSA-N	320.397	0.726	0	40	DCAB	
C[C@@H](Sc1nnnn1C)C(=O)NC(=O)NCC(F)(F)F	25401097	OLFKFQRSLAOZAX-SCSAIBSYSA-N	312.277	0.079	0	40	DCAB	
CCOC(=O)[C@@H]1CCCCN1C(=O)CSc1nnnn1C	12983028	YRJNJHOKIUBJSR-VIFPVBQESA-N	313.383	0.246	0	40	DCAB	
O=C(Cn1nnc2ccccc2c1=O)NCCCn1ccnc1	9059894	RTIZIYPEXAPNOX-UHFFFAOYSA-N	312.333	0.195	0	40	DCAB	
COc1ccccc1CN1C(=S)N[C@@H]2CS(=O)(=O)C[C@H]21	13630002	HKQLWJGHFWQCBO-GHMZBOCLSA-N	312.416	0.551	0	40	DCAB	
CN(C[C@H]1CN(CCc2cnn(C)c2)CCO1)c1cccnn1	84318374	AUZYXJMAAQBPRB-HNNXBMFYSA-N	316.409	0.590	0	40	DCAB	
Cc1ccc([C@@H](CNC(=O)[C@@H]2CCC(=O)N2)N2CCOCC2)o1	65436889	ZFZXTTDMBUHCKG-QWHCGFSZSA-N	321.377	0.356	0	40	DCAB	
NC(=O)[C@H]1CCN(C(=O)c2ccn(-c3cccc(F)c3)n2)C1	65466969	HZBXXDGLJIBEKC-JTQLQIEISA-N	302.309	0.959	0	40	DCAB	
COCCNC(=O)CSc1nnnn1-c1ccccc1C	5352292	RSUCCXYQKVUVSE-UHFFFAOYSA-N	307.379	0.825	0	40	DCAB	
CNC(=O)NC(=O)[C@H](C)N(C)CC(=O)Nc1cccc(C)n1	65610391	UHWUBABTEGAJGD-JTQLQIEISA-N	307.354	0.104	0	40	DCAB	
CCNC(=O)CNC(=O)[C@@H](NC(=O)Cc1ccccc1)C(C)C	8094402	FPZUJTMFQPCUBT-INIZCTEOSA-N	319.405	0.622	0	40	DCAB	
NC(=O)c1ccc(CN2CCO[C@@H](Cn3cccn3)C2)cc1	69415373	CZSYPLSMDCHLAP-OAHLLOKOSA-N	300.362	0.883	0	40	DCAB	
CCN1C[C@@H](C(=O)N(C)CC(=O)Nc2cccc(C)n2)CC1=O	69566949	QPFNXMGMZXYDII-LBPRGKRZSA-N	318.377	0.655	0	40	DCAB	
Cc1ccnc(NC(=O)CN(C)CC(=O)NC[C@@H]2CCCO2)c1	69595585	GHQUFEJHHPKYAE-ZDUSSCGKSA-N	320.393	0.556	0	40	DCAB	
C[C@@H](C(=O)N1CCO[C@@H](CO)C1)n1nnc(-c2ccccc2)n1	83927555	YPKNYCKLOJWSBR-WCQYABFASA-N	317.349	0.121	0	40	DCAB	
O=c1[nH]nc2n1CCN(Cc1nnc(-c3cccs3)o1)C2	95941545	NARWCDCYWKAGLH-UHFFFAOYSA-N	304.335	0.699	0	40	DCAB	
C[C@H]1CN(C(=O)[C@H]2COCC(=O)N2Cc2ccccc2)CCO1	89939483	PNJAUTFSRKFQOJ-DZGCQCFKSA-N	318.373	0.661	0	40	DCAB	
CCn1nc(C)c(S(=O)(=O)N[C@@H]2CN(C)C[C@@H]2C)c1C	76058221	ZJCVWROAHABVOS-JOYOIKCWSA-N	300.428	0.748	0	40	DCAB	
Cn1cc(C(=O)N2CCC[C@@H]2c2ccc(O)nn2)ccc1=O	530075331	HKHIIWBQTLCFFQ-GFCCVEGCSA-N	300.318	0.858	0	40	DCAB	
O=C(CN1CCOCC1)N1CCOC[C@@H](Cc2ccccn2)C1	72388194	KNRCJLRJIVTTIC-HNNXBMFYSA-N	319.405	0.431	0	40	DCAB	
CC(C)S(=O)(=O)NC1=NCN(Cc2ccccc2F)CN1	40387370	POOFPYMLQZVIIS-UHFFFAOYSA-N	314.386	0.830	0	40	DCAB	
CCS(=O)(=O)N(C)c1cccc(C(=O)N2CCOCC2)c1	225968248	YPAVBBSPNTZQGU-UHFFFAOYSA-N	312.391	0.945	0	40	DCAB	
CN(C)S(=O)(=O)N1CCC[C@@H](CNC(=O)c2ccco2)C1	225755601	LWPHYBCBMRIFOR-NSHDSACASA-N	315.395	0.528	0	40	DCAB	
COCCNC(=O)c1cc(S(=O)(=O)NC2CC2)ccc1C	198484641	PIRQOCBCIBIVCH-UHFFFAOYSA-N	312.391	0.812	0	40	DCAB	
COCCn1cc2c(n1)[C@@H](CNC(=O)c1ccnnc1)OCC2	96044311	CHFJFKFAKLDUHL-CYBMUJFWSA-N	317.349	0.363	0	40	DCAB	
CN(C)C(=O)C[C@@H]1COC[C@H]2CN(Cc3cnn(C)c3)C[C@@H]12	96040824	ZKJDCOKDJDZXQN-KFWWJZLASA-N	306.410	0.593	0	40	DCAB	
COCC(=O)N1CCC[C@@H](Cc2cc(C(N)=O)ncn2)CC1	257240329	HTAIKUVDXLQJFV-LLVKDONJSA-N	306.366	0.393	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CCO[C@@H](c2ccnc(C)n2)C1	257324223	WNSSELDXKACVJF-CYBMUJFWSA-N	314.411	0.745	0	40	DCAB	
Cc1ncoc1C(=O)NC[C@@]1(O)CCCN(c2cnccn2)C1	257312101	UMNQUAJAVKCKMV-HNNXBMFYSA-N	317.349	0.534	0	40	DCAB	
CNC(=O)C[C@@H]1CN(S(=O)(=O)C(C)C)Cc2ccnn21	575406748	RTZCYIAINIRUSA-LLVKDONJSA-N	300.384	0.114	0	40	DCAB	
CC(=O)N[C@H]1CCN(C(=O)/C=C/c2csc(C)n2)CC[C@@H]1O	585289003	BXWDBMHKCJFTOP-NVFZZLLCSA-N	323.418	0.953	0	40	DCAB	
CN(Cc1cnn(C)c1)C(=O)CN1CCC[C@@H]1Cn1cncn1	69930120	VFJWRUCQWOJQLM-CQSZACIVSA-N	317.397	0.135	0	40	DCAB	
COC[C@@H](C)NC(=O)NCC(=O)N1CCc2ccccc2C1	72083770	WDIJJWHOLVRQQA-GFCCVEGCSA-N	305.378	0.905	0	40	DCAB	
C[C@@H](CNC(=O)Cn1cnnn1)c1nc(-c2ccccc2)no1	90013608	RTAWQHKBLOYMIN-JTQLQIEISA-N	313.321	0.643	0	40	DCAB	
Cc1ccnc2nc(C(=O)OCc3ccc(C(N)=O)cc3)nn12	12913176	IRAVYDAYAAUJCJ-UHFFFAOYSA-N	311.301	0.889	0	40	DCAB	
CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(C)cc1	19795915	BFPDKNUEBTWCBJ-RYUDHWBXSA-N	303.405	0.154	0	40	DCAB	
C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCNC(=O)C1	23421155	MRAXFRZZXXZOSZ-NSHDSACASA-N	305.334	0.260	0	40	DCAB	in-vitro
Cc1nnc(CN2CCO[C@H](C(=O)N3CCCCC3)C2)n1C	1888834772	SXPORRIOCQRWRB-ZDUSSCGKSA-N	307.398	0.337	0	40	DCAB	
O=C([C@H]1CN(c2cc(C3CC3)ncn2)CCO1)N1CCOCC1	1889108499	VQVRPHUMADTWTA-CQSZACIVSA-N	318.377	0.418	0	40	DCAB	
COCCN1CC[C@]2(CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@H]2C)C1=O	1614930523	FFLANDBTTYKWGP-NLIDSEJHSA-N	322.405	0.222	0	40	DCAB	
COCCN1C(=O)CCC12CCN(C(=O)[C@H]1[C@H]3COC[C@H]31)CC2	1565548947	MXDRJFJTLASVSO-AGGWBTHJSA-N	322.405	0.509	0	40	DCAB	
CNC(=O)[C@@]12CCC3(CCN(C(C)=O)CC3)[C@@H]1CN(C(C)=O)C2	2055795918	UFCBXNDBYAQPCU-WMLDXEAASA-N	321.421	0.620	0	40	DCAB	
NC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc2c(c1)CCO2	40461028	NWIMPZFKMMCQBT-GFCCVEGCSA-N	310.375	0.650	0	40	DCAB	
CCS(=O)(=O)NC1CCN(C(=O)c2cnc(C)cn2)CC1	40527890	BLQQSDLKQBURCG-UHFFFAOYSA-N	312.395	0.329	0	40	DCAB	
CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)/N=c1\[nH]cn[nH]1	23143254	AFVPMSTVJUWUKX-ZDUSSCGKSA-N	301.350	0.549	0	40	DCAB	
O=C1[C@@H]2[C@H]3C=C[C@](CO)(O3)[C@@H]2C(=O)N1c1ccc2c(c1)OCO2	209395	OAXCOCSRTWIWQB-YGSHXTJESA-N	315.281	0.221	0	40	DCAB	
Cc1ccc(N2C(=O)N(CC(=O)NC(N)=O)C(=O)[C@@H]2C)cc1	3316691	FPKRCCIOWNVAFA-VIFPVBQESA-N	304.306	0.347	0	40	DCAB	
Cc1cc(=O)oc2cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)ccc12	4557002	CQKHENXHLAUMBH-VWGTXPCDSA-N	322.313	0.308	0	40	DCAB	
CS(=O)(=O)Nc1ccc(N2CCCCS2(=O)=O)cc1	5250682	QWSYXKXANPMHAA-UHFFFAOYSA-N	304.393	0.988	0	40	DCAB	
CC1(C)Cc2c(sc(NC(=O)NCCO)c2C(N)=O)CO1	6662882	WQRPNPHTKSTTSW-UHFFFAOYSA-N	313.379	0.812	0	40	DCAB	
NC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2ccccc21	6765821	OVOAAYOSBCIMRC-UHFFFAOYSA-N	309.325	0.697	0	40	DCAB	
C[C@H](O)CN1CC2=C(C1=O)[C@H](c1ccc(F)cc1)NC(=O)N2	12345875	CRWYIKADYNRFIW-SDBXPKJASA-N	305.309	0.657	0	40	DCAB	
CC[C@@H](Oc1ccccc1)C(=O)OCc1nc(N)nc(N)n1	12984088	DEXFXFJWGLQKPJ-SNVBAGLBSA-N	303.322	0.937	0	40	DCAB	
CNC(=O)CN(C)c1ccc(S(=O)(=O)N2CCCC2)cn1	18057262	VUNZAPMOEGNEMW-UHFFFAOYSA-N	312.395	0.048	0	40	DCAB	
Cc1cc(C)c(NC(=O)C(=O)NCCN2CCOCC2)c(C)c1	19831300	OQBWKFQFHPOABN-UHFFFAOYSA-N	319.405	0.999	0	40	DCAB	
O=C(NCCN1CCOCC1)c1nc(-c2cccs2)no1	20727803	SWUOSHHGSLBXRD-UHFFFAOYSA-N	308.363	0.860	0	40	DCAB	
Cc1cc(CN2CCN(c3ncnc4c3cnn4C)CC2)on1	22078974	AYFFGAIPGGMLAT-UHFFFAOYSA-N	313.365	0.982	0	40	DCAB	
COCCN(CC(C)C)C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O	25996949	RTQJOMKFEQBIFM-VOTSOKGWSA-N	323.393	0.228	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)NCCc2ccccn2)o1	32657784	PWHABXZZOBALPV-UHFFFAOYSA-N	309.347	0.555	0	40	DCAB	
COc1cccc(C(N)=O)c1OCC(=O)NCC(F)(F)F	32958242	KYQLEUNNTABRFQ-UHFFFAOYSA-N	306.240	0.851	0	40	DCAB	
COc1cc(N2CCN(C(=O)c3cnccn3)CC2)nc(C)n1	48985277	GPEYXJKDFFSDSZ-UHFFFAOYSA-N	314.349	0.546	0	40	DCAB	
COCCn1cc(C(=O)N2CCNC(=O)C2)c2ccccc21	57427312	KPWDMHPBGYKKKR-UHFFFAOYSA-N	301.346	0.860	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=O)c2cccc(C(=O)O)c2)CC1	59880612	OUQBKDAELWWCIM-UHFFFAOYSA-N	312.347	0.102	0	40	DCAB	
Cc1noc([C@H](C)N2CCN(CCS(C)(=O)=O)CC2)n1	69418077	YFMADNBFERHALB-JTQLQIEISA-N	302.400	0.101	0	40	DCAB	
C[C@@H](Cc1cccc(F)c1)C(=O)O[C@@H]1CC(=O)N(CC(N)=O)C1	69967863	SEVBBIUZNJYBMB-GXFFZTMASA-N	322.336	0.634	0	40	DCAB	
NC(=O)[C@@H](CNC(=O)c1nccnc1N)Cc1ccc(F)cc1	71826886	QHMZVRLMBLZZBQ-SNVBAGLBSA-N	317.324	0.272	0	40	DCAB	
O=C1OCCN1CCN1CCN(C[C@@H](O)c2ccccc2)CC1	71864077	ZDXQANUNAHDDPW-MRXNPFEDSA-N	319.405	0.790	0	40	DCAB	
C[C@@H](O)CN1CCN(C(=O)COCCc2ccccc2)CC1	71871429	YQZFKJUVODREQH-OAHLLOKOSA-N	306.406	0.771	0	40	DCAB	
NC(=O)[C@H]1CN(C(=O)c2cc[nH]n2)CCN1Cc1ccccc1	72350960	ZWPPTRZTQJUZNW-CQSZACIVSA-N	313.361	0.222	0	40	DCAB	
COCCNc1cc(C)nc([C@@H]2CCCN2S(C)(=O)=O)n1	72364913	LTYLXPFBCOSSBV-NSHDSACASA-N	314.411	0.940	0	40	DCAB	
Cc1cncc([C@@H]2CCCN(C(=O)CN3CCOCC3)C2)n1	72385590	QWUZMZQJZCRDAN-CQSZACIVSA-N	304.394	0.823	0	40	DCAB	
CC(=O)N[C@@](C)(C(=O)N1CCC[C@H](n2cncn2)C1)C1CC1	75602638	IOIZXWCOVOPRKS-DZGCQCFKSA-N	305.382	0.746	0	40	DCAB	
NC(=O)C1(CNc2nnnn2-c2ccccc2)CCOCC1	91483169	BNGAZPQRWWRIBF-UHFFFAOYSA-N	302.338	0.356	0	40	DCAB	
O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1cccc2c(=O)[nH][nH]c(=O)c12	100930674	HFUILVOGPWDOOM-IUCAKERBSA-N	311.297	0.672	0	40	DCAB	
CC(=O)NCC(=O)N[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O	105876132	BGRGGTRMJVPRJS-NSHDSACASA-N	323.736	0.224	0	40	DCAB	
CC(=O)N1CCN([C@H]2CN(Cc3nc(C)no3)C[C@H]2C)CC1	107584121	DQIRDMDKSXSZAP-RISCZKNCSA-N	307.398	0.362	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CC[C@H](n3ccnn3)C2)cc1	206935822	ORYBFHWUWRZRPN-NSHDSACASA-N	308.363	0.922	0	40	DCAB	
Cc1cc(C(=O)N2CCO[C@@](C)(C(N)=O)C2)c2c(C)noc2n1	257232650	GLVOVISCMBXLJO-OAHLLOKOSA-N	318.333	0.556	0	40	DCAB	
CN1CCN(C(=O)CCc2ccc(F)cc2)[C@@H](C(=O)N(C)C)C1	257249324	JHRMCSYETROWPY-OAHLLOKOSA-N	321.396	0.989	0	40	DCAB	
Cc1ocnc1C(=O)N(C)C[C@@]1(O)CCN(c2cnccn2)C1	257306450	SUIHEHUBHQVSMC-HNNXBMFYSA-N	317.349	0.486	0	40	DCAB	
C[C@@H]1CN(CCO)CCN1c1ncc(Br)cn1	516394943	TWCQQUJNJRILSF-SECBINFHSA-N	301.188	0.742	0	40	DCAB	
CCNS(=O)(=O)[C@@H]1CCN([C@H](C(=O)O)c2ccsc2)C1	517382054	RKZOYGRIQANGJS-MNOVXSKESA-N	318.420	0.887	0	40	DCAB	
CN(C)C(=O)COCC[C@H]1CO[C@H]2CN(C(=O)C3CCC3)C[C@@H]12	585094041	QSTLOZYXVMASCF-KKUMJFAQSA-N	324.421	0.755	0	40	DCAB	
Cc1nccc(OC2CCN(C(=O)N3CCN(C)CC3)CC2)n1	585147020	PJZVFSZTNMVTBJ-UHFFFAOYSA-N	319.409	0.996	0	40	DCAB	
COC[C@]1(CC(=O)N(C)C)CN(Cc2[nH]cnc2C)CCO1	585276879	SKBQELPYQUHNHF-HNNXBMFYSA-N	310.398	0.414	0	40	DCAB	
O[C@H]1CCN(C2COC2)C[C@]1(O)COc1cc(F)ccc1F	585284710	ZBQDNPJWEPOSAO-GJZGRUSLSA-N	315.316	0.540	0	40	DCAB	
Cc1cc(C(=O)N2CCO[C@@H](c3ncc(C)[nH]3)C2)nc(O)n1	1848352252	VQBIKSNEOGMYQY-LLVKDONJSA-N	303.322	0.736	0	40	DCAB	
O=C(CC1(O)CCC1)N1C[C@H]2ON=C(C(=O)N3CCCC3)[C@H]2C1	2056214981	NDZSPAJCTJVLSO-NWDGAFQWSA-N	321.377	0.127	0	40	DCAB	
CN1CCN(c2ncnc3c2ncn3C[C@H]2CCCO2)CC1	2298047628	CZKFLFPESBWEOS-GFCCVEGCSA-N	302.382	0.757	0	40	DCAB	
COC(=O)[C@H](NC=O)[C@@](O)(Cc1ccccc1)C(F)(F)F	3102124	ABMFGIMJEWDYRN-JQWIXIFHSA-N	305.252	0.810	0	40	DCAB	
O=C(CN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O)NCc1ccco1	4537341	ZFVMRTPOFPUPHD-DJBIQUGXSA-N	302.330	0.927	0	40	DCAB	
COc1ccc(C(=O)N2CCC3(CC2)NC(=O)N(C)C3=O)cc1	8769326	WTROPKYIUGAZEN-UHFFFAOYSA-N	317.345	0.852	0	40	DCAB	
COCCNC(=O)CNS(=O)(=O)c1ccc(F)cc1Cl	12984558	IDZFXCCWCKWFLN-UHFFFAOYSA-N	324.761	0.520	0	40	DCAB	
CCCCc1nc2n(n1)[C@@H](C(=O)NC[C@H]1CCCO1)CC(=O)N2	17055763	ZYSPAUXSOXRKHG-GHMZBOCLSA-N	321.381	0.799	0	40	DCAB	
Cc1ccccc1NC(=O)C[C@H]1SC(NC(=N)N)=NC1=O	20028251	UKNCRVSKUOQLEF-SECBINFHSA-N	305.363	0.805	0	40	DCAB	
Cc1nn(C)c(C)c1C(=O)O[C@H](C)C(=O)NC(=O)NC1CC1	22133617	UPLLEJBUTTXGRL-SECBINFHSA-N	308.338	0.570	0	40	DCAB	
Cc1nc(CN2CCN(C(=O)[C@H](C)n3cncn3)CC2)cs1	42360694	HRTDLNMGTMMXBI-NSHDSACASA-N	320.422	0.948	0	40	DCAB	
Cc1cc(CN2CCN(C(=O)[C@H]3CCN(C)C(=O)C3)CC2)on1	44402851	GBNSQZGIGCWGGH-ZDUSSCGKSA-N	320.393	0.496	0	40	DCAB	
NC(=O)[C@@H]1CCCCN1CC(=O)N1CCC(c2ccccc2)=N1	44871310	LOMBLRFGKPDYKQ-HNNXBMFYSA-N	314.389	0.963	0	40	DCAB	
CCCCN(CC(N)=O)S(=O)(=O)c1ccccc1OC	48666462	RRFZFTYLCGTCJN-UHFFFAOYSA-N	300.380	0.971	0	40	DCAB	
CCS(=O)(=O)N1CCC(C(=O)N[C@H]2CCCN(C)C2)CC1	58265251	ZHYNDBYEYMIAGL-ZDUSSCGKSA-N	317.455	0.259	0	40	DCAB	
CCCN(CC(=O)N(C)C)Cc1nc(O)c2cnn(C)c2n1	65430519	ZNVZZCMPPNDMMM-UHFFFAOYSA-N	306.370	0.369	0	40	DCAB	
O=C1CCCN1C[C@@H]1CCCN(c2ncnc3c2CCNC3)C1	67871870	YPLHFSQMMKOJDR-ZDUSSCGKSA-N	315.421	0.961	0	40	DCAB	
c1ncn(C[C@@H]2CN(Cc3ccc4c(c3)OCCO4)CCO2)n1	69842324	SAJPTOICXRWSMT-AWEZNQCLSA-N	316.361	0.950	0	40	DCAB	
CC(C)[C@H](C(=O)N[C@@H]1CCc2nccn2C1)N1CCCC1=O	72279409	KOFBUVNECNZJSO-IUODEOHRSA-N	304.394	0.961	0	40	DCAB	
Cc1cc2c(=O)n3c(nc2s1)CCN(S(C)(=O)=O)CC3	72389691	OLYQVXHLMSMQPJ-UHFFFAOYSA-N	313.404	0.584	0	40	DCAB	
COc1cc2c(nn1)CCN([C@H](C)C(=O)Nc1ncccn1)C2	84098635	MMBXJZAWQPVOLP-SNVBAGLBSA-N	314.349	0.661	0	40	DCAB	
CC(=O)NCCc1ccc(C(=O)N2CCN(CCO)CC2)cc1	84753116	XXDYHQPLXPIZMU-UHFFFAOYSA-N	319.405	0.115	0	40	DCAB	
COc1ccc(CN2CCC[C@@H]2CS(N)(=O)=O)cc1OC	95982902	QMYPUDUANDNCEI-GFCCVEGCSA-N	314.407	0.957	0	40	DCAB	
O=C(Nc1ccnc2ncnn12)c1ccccc1-n1ccnn1	96009660	OLXUKOQDUZDKIE-UHFFFAOYSA-N	306.289	0.957	0	40	DCAB	
COCC(=O)N1CCO[C@@H]2[C@@H]1CC[C@H]2OCC1CCOCC1	96041658	LKCVHTZRZNUTGF-SQWLQELKSA-N	313.394	0.834	0	40	DCAB	
Cn1cccc1C(=O)N1CCCn2cnc(COCCO)c2C1	96085064	QVHZCBJVUUXHRB-UHFFFAOYSA-N	318.377	0.777	0	40	DCAB	
CC(=O)N1CCC2(CCOC[C@H]2COCC(=O)N(C)C)CC1	96206158	RDZOBJRACWWOEW-AWEZNQCLSA-N	312.410	0.756	0	40	DCAB	
CCCn1cc(CN2CC[C@H](S(=O)(=O)NCC)C2)cn1	97235462	IZEUDPCSVUVESZ-ZDUSSCGKSA-N	300.428	0.807	0	40	DCAB	
COC(=O)CN(C(=O)Cn1ncc2ccccc2c1=O)C(C)C	97324459	GBZVMQUQUBKUOO-UHFFFAOYSA-N	317.345	0.807	0	40	DCAB	
Cn1nnc2c(N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)ncnc21	100891640	JIGLQPGLDIRCFH-QWRGUYRKSA-N	323.360	0.544	0	40	DCAB	
O=C(c1c[nH]c(=O)[nH]1)N1CCN(C(=O)C2[C@@H]3CCCC[C@@H]23)CC1	101409642	NYYXFVXMWCMYAN-GHMZBOCLSA-N	318.377	0.424	0	40	DCAB	
CN(C)c1cncc(O[C@@H]2CCN(C(=O)N3CCNC3=O)C2)n1	225407157	AXGMXVWNFNASCR-SNVBAGLBSA-N	320.353	0.141	0	40	DCAB	
CCc1nc(C)c(C(=O)N2CCc3nn(C)c(=O)cc3C2)o1	328900590	YCZPYIAZGHPSKW-UHFFFAOYSA-N	302.334	0.838	0	40	DCAB	
Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(n2nccn2)CC1	585349892	RLPUJPZUODKQLJ-UHFFFAOYSA-N	324.410	0.654	0	40	DCAB	
O=C(NC1CCC1)[C@@H]1CN(C(=O)C2(F)CC2)Cc2ncnn2C1	1565550444	AOYYXOCYOZRQDI-SNVBAGLBSA-N	321.356	0.407	0	40	DCAB	
O=C(NC1CC1)[C@H]1CN(c2cc(=O)n3ccccc3n2)CCO1	1888856874	RSFCDARFNYSJJM-GFCCVEGCSA-N	314.345	0.178	0	40	DCAB	
O=C(C1CCC1)N1C[C@@H]2CN(c3ccc4nncn4n3)C[C@@H]2C1	1888865774	WGYRAHKTEMAIAW-BETUJISGSA-N	312.377	0.819	0	40	DCAB	
Cc1nc2ncnn2c(O)c1CCC(=O)Nc1cnn(C)c1	105826350	AAKWKJMUTYZWDQ-UHFFFAOYSA-N	301.310	0.443	0	40	DCAB	
CCOC(=O)C(NC(C)=O)(C(=O)OCC)[C@H]1CCCCC1=O	1589151	SSYDRRWVHCOEBH-NSHDSACASA-N	313.350	0.747	0	40	DCAB	
COCCCNC(=O)CCCN1C(=O)NC2(CCCC2)C1=O	95377658	BRDXJAIRPVDFRM-UHFFFAOYSA-N	311.382	0.784	0	40	DCAB	
C[C@H](COc1ccc(F)cc1F)NC(=O)N1CCNC(=O)C1	56898185	RARRCAYIDCADFH-SECBINFHSA-N	313.304	0.874	0	40	DCAB	
C[C@H]1CN(C2=NN=CN=C(N3CCOCC3)S2)C[C@H](C)O1	8782850	GLZJQCZVYPTCCI-QWRGUYRKSA-N	311.411	0.830	0	40	DCAB	
COCCN1CCO[C@H]2CCN(C(=O)c3cnccc3C)C[C@@H]21	108530141	KKZXEXGCMPZVKF-HOTGVXAUSA-N	319.405	0.952	0	40	DCAB	
C[C@H]1CCCN(CCNC(=O)NCCNc2cnccn2)C1	46382410	ABDFTQCYCVMHLW-ZDUSSCGKSA-N	306.414	0.920	0	40	DCAB	
NC(=O)c1cc([C@H]2CCCN(C(=O)NC[C@H]3CCCO3)C2)n[nH]1	95410059	JAZCUTKJNAJYRA-WDEREUQCSA-N	321.381	0.577	0	40	DCAB	
NS(=O)(=O)c1ccc(S(=O)(=O)NCC(F)(F)F)cc1	37370570	SNKIWOCRTCPFTG-UHFFFAOYSA-N	318.298	0.175	0	40	DCAB	
CC(=O)N1CCC[C@H]1C(=O)NC1CCN(c2ncccn2)CC1	47118820	XYQBPYFKYPBLQT-AWEZNQCLSA-N	317.393	0.573	0	40	DCAB	
O=C(NC[C@H](O)CN1CCc2ccccc2C1)Nc1cn[nH]c1	48249678	FFHAZCPCIIWGIV-HNNXBMFYSA-N	315.377	0.950	0	40	DCAB	
COCC[C@@](C)(O)CNS(=O)(=O)c1cc(F)ccc1OC	645557899	IPBIMCSVIJBONP-CYBMUJFWSA-N	321.370	0.900	0	40	DCAB	
CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCC(N)=O	65552590	PXEIPVWJVCLZJI-GFCCVEGCSA-N	311.769	0.696	0	40	DCAB	
Cc1nc2c(c(C)c1CC(=O)N1CCOC[C@@H]1C)c(=O)[nH]n2C	65565108	AIBFUUCFQXTLST-VIFPVBQESA-N	318.377	0.668	0	40	DCAB	
CNC(=O)C(=O)Nc1ccccc1C(=O)NCc1cccnc1	9423290	YDXOENXTTXQQPV-UHFFFAOYSA-N	312.329	0.696	0	40	DCAB	
COC(=O)Cn1cc(S(=O)(=O)Nc2ccc(F)cc2)cn1	72301889	MRXGPVVYTRYTGA-UHFFFAOYSA-N	313.310	0.996	0	40	DCAB	
Cc1noc(CNC(=O)[C@H]2CC(=O)N(CC(F)(F)F)C2)n1	71847382	NLDNLJADERGILL-ZETCQYMHSA-N	306.244	0.405	0	40	DCAB	
O=C(Cn1nc2ccccn2c1=O)N1CCO[C@@H]2CCCC[C@H]21	71805060	YJUBXNVKFSIZFM-CHWSQXEVSA-N	316.361	0.666	0	40	DCAB	
Cc1ccc(-n2nnnc2N2CCC[C@@H](OCCO)C2)cc1	71908978	IHPCNOLHNPVYQW-CQSZACIVSA-N	303.366	0.948	0	40	DCAB	
CN(C)S(=O)(=O)N[C@H]1CC(=O)N(c2ccccc2Cl)C1	69740888	MTJBVHUYZWYRAT-VIFPVBQESA-N	317.798	0.841	0	40	DCAB	
CN(C)C(=O)N1CC2(C1)[C@H](COCC1CC1)CCS2(=O)=O	306140239	UNQUZWCRBSEUIU-LBPRGKRZSA-N	316.423	0.584	0	40	DCAB	
C[C@H](C(=O)N1CCOCC1)N1CCN(Cc2cccn2C)CC1	93057641	CGLMFGVWBGHPBB-OAHLLOKOSA-N	320.437	0.390	0	40	DCAB	
CCOc1ccc(S(=O)(=O)N[C@@H]2CCCn3ncnc32)cn1	97081396	NXQIUHFSGUCNSL-LLVKDONJSA-N	323.378	0.885	0	40	DCAB	
CCn1ncc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c1C(N)=O	36611023	VMTXQRYHOLQDEX-BDAKNGLRSA-N	308.338	0.831	0	40	DCAB	
CCOC[C@]1(N)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc2c(c1)OCO2	218137571	ZLVDWJIAFJGQMO-MELADBBJSA-N	313.375	0.660	0	40	DCAB	
CN(C)CCCNC(=O)c1nnn2c1nc(O)c1ccccc12	33435954	SYLFIWCDNHOZDK-UHFFFAOYSA-N	314.349	0.665	0	40	DCAB	
CCCc1noc(C2CCN(C(=O)Cn3cnnn3)CC2)n1	41123547	NERFYMRMJBWAGS-UHFFFAOYSA-N	305.342	0.415	0	40	DCAB	
O=C(C1CC1)N1C[C@@H]2Oc3ccccc3S(=O)(=O)N[C@@H]2C1	514288820	BXHDRVYQMSYPJF-PWSUYJOCSA-N	308.359	0.347	0	40	DCAB	biogenic,in-vitro
CCn1cc(C2CCN(CCC(=O)NC(=O)NC)CC2)cn1	97200457	HNLGINQRJXQWIC-UHFFFAOYSA-N	307.398	0.928	0	40	DCAB	
COc1cccc(C(=O)O[C@H](C)C(=O)NC(=O)NC2CC2)c1O	21976024	BMTWCJMNPKIPSE-MRVPVSSYSA-N	322.317	0.934	0	40	DCAB	
Cn1cnc(S(=O)(=O)NC[C@](O)(c2ccccc2)C2CC2)c1	96025982	SUMUZEWLYLYKLG-HNNXBMFYSA-N	321.402	0.996	0	40	DCAB	
CNC(=O)CO[C@H]1CO[C@@]2(CCCN(Cc3cccnc3)C2)C1	96073542	UHJXNMAQHYXALH-WBVHZDCISA-N	319.405	0.968	0	40	DCAB	
O=C(Cn1c(=O)oc2ccccc21)N1CC[C@@H](c2ncon2)C1	253472680	OLMNSNHXNSBGEK-SNVBAGLBSA-N	314.301	0.994	0	40	DCAB	
Cc1nc(CCC(=O)N(C)C)cc([C@@H]2CCCN2C(=O)CN)n1	257263488	LQDBLQBRDAPDNK-AWEZNQCLSA-N	319.409	0.428	0	40	DCAB	
CNC(=O)[C@]1(C)CN(C(=O)CCc2c(C)n[nH]c2C)CCO1	257326477	WXJADPQNGDATIT-HNNXBMFYSA-N	308.382	0.323	0	40	DCAB	
CN(C)S(=O)(=O)N1CCC[C@@]1(C)c1ccnc2ccnn12	257214118	CKOKLIJSEBOKGI-ZDUSSCGKSA-N	309.395	0.847	0	40	DCAB	
CCOc1ncnc2c1CN(CC(=O)Nc1nncs1)CC2	65474244	CUZZKQOEEHHQSS-UHFFFAOYSA-N	320.378	0.724	0	40	DCAB	
Cc1n[nH]c([C@H]2CN(C(=O)c3cc(C4CC4)[nH]n3)CCO2)n1	76044899	UCKXYCSWHCZXBD-GFCCVEGCSA-N	302.338	0.927	0	40	DCAB	
O=C1[C@H]2[C@@H]3C[C@H]([C@@H]2C(=O)N1c1cccc(Cl)c1)[C@@H](O)[C@H]3O	5529272	JHVMYMCZPFIKFZ-XALSLBCYSA-N	307.733	0.817	0	40	DCAB	
COc1cc(N)c(C(N)=O)cc1OCCCN1CCOCC1	35978009	HFUBNPPCNQAACT-UHFFFAOYSA-N	309.366	0.477	0	40	DCAB	in-vitro
CC[C@H]1CCCCN1CC(=O)c1c(N)n(C)c(=O)n(C)c1=O	16445068	QYADZPDVPSSTAV-JTQLQIEISA-N	308.382	0.113	0	40	DCAB	
CC(=O)Nc1nnc(-c2ccc(S(=O)(=O)N(C)C)cc2)o1	36693448	IDQFUIXILMDWBC-UHFFFAOYSA-N	310.335	0.945	0	40	DCAB	
COC(=O)C1=C(N)Oc2cc(C)[nH]c(=O)c2[C@H]1c1cccnc1	18266155	NSCYRQTWDJXZNG-LLVKDONJSA-N	313.313	0.946	0	40	DCAB	
NC(=O)[C@H]1CCCN1C(=O)CCc1nc2ccccc2c(=O)[nH]1	32850787	QZINHENBAHDDIO-GFCCVEGCSA-N	314.345	0.332	0	40	DCAB	
O=C(O)CNC(=O)CNC(=O)Cn1ccc2ccc(F)cc21	40286580	MSXRBOCLMCQFIX-UHFFFAOYSA-N	307.281	0.097	0	40	DCAB	
CC1(C)[C@]2(C)CC[C@@]1(C(=O)NCCCN1CCOCC1)OC2=O	20327599	KOAGUSIWENDLRO-SJORKVTESA-N	324.421	0.947	0	40	DCAB	
O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1nncs1	100906285	SVMRWIPMKGVEKH-YIKMNZTOSA-N	304.331	0.284	0	40	DCAB	
O=C(NCCCn1cccn1)[C@@H]1CC(=O)N(CC(F)(F)F)C1	40508929	LFHOYWKEHGGEMJ-SNVBAGLBSA-N	318.299	0.800	0	40	DCAB	
CCc1ccc(C(=O)NC2CCN(S(C)(=O)=O)CC2)o1	40511116	OLSGJNDZACLTMM-UHFFFAOYSA-N	300.380	0.996	0	40	DCAB	
CNC(=S)N(CCO)Cc1cc2cc(OC)ccc2[nH]c1=O	418231	XZKBAZKWAGVDSZ-UHFFFAOYSA-N	321.402	0.835	0	40	DCAB	
CS(=O)(=O)CC[C@@H]1NC(=O)N(Cc2ccccc2F)C1=O	8507004	UVVTZCZBSIWZNR-NSHDSACASA-N	314.338	0.681	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1cn(Cc2ccccc2)nn1	44896354	OLQGDVFASWWDAH-LBPRGKRZSA-N	320.374	0.243	0	40	DCAB	
CC(C)CCN1CCN(S(=O)(=O)c2cnn(C)c2)CC1	44944830	MFFCLRNSPFHAJC-UHFFFAOYSA-N	300.428	0.773	0	40	DCAB	
COC(=O)C1(NS(=O)(=O)c2cnn(C)c2)CCCCC1	48009998	FZAOKCOLPBRKPD-UHFFFAOYSA-N	301.368	0.574	0	40	DCAB	
CC(C)C[C@H](CNC(=O)C1=NNC(=O)CC1)N1CCOCC1	89802486	PGGASKQXWGYJTI-GFCCVEGCSA-N	310.398	0.116	0	40	DCAB	
CCS(=O)(=O)N(C)CC(=O)N(C)Cc1ccc(OC)cc1	175727132	ASXHACWPFOMXEX-UHFFFAOYSA-N	314.407	0.935	0	40	DCAB	
CC(=O)NCC(=O)NCC(=O)N[C@@H](C)COc1ccc(C)cc1	65608680	FUJYGNYEJPYGOS-LBPRGKRZSA-N	321.377	0.131	0	40	DCAB	
CC(C)N1C(=O)C(=O)N(CC(=O)N[C@H]2CCCC[C@@H]2C)C1=O	6435894	XYVWXIVTLJBTEE-QWRGUYRKSA-N	309.366	0.881	0	40	DCAB	
CNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(OC)c(Cl)c1	4778308	TWYKZNUNBGDQQB-SSDOTTSWSA-N	306.771	0.761	0	40	DCAB	
Cc1cc([C@@H]2CCCN2Cc2cc(=O)n(C)c(=O)n2C)no1	71797380	QACBCEUBKRPYBW-ZDUSSCGKSA-N	304.350	0.718	0	40	DCAB	
CC1CCN(C(=O)CN2CCC[C@H](N3CCNC3=O)C2)CC1	71830530	IJXGQATWUFBJOP-AWEZNQCLSA-N	308.426	0.735	0	40	DCAB	
Cc1nc(Cl)cc(N2CCC[C@H](CS(N)(=O)=O)C2)n1	71899645	OAKXSUGMYQEIDD-VIFPVBQESA-N	304.803	0.943	0	40	DCAB	
CCOc1ccccc1N1CCN(C(=O)Cn2cnnn2)CC1	7941238	NUSXAZITHUVYTD-UHFFFAOYSA-N	316.365	0.421	0	40	DCAB	
CCc1c(C)nc(N2CCN(c3ncccn3)CC2)[nH]c1=O	9095254	YBEDTVXVVZQFRP-UHFFFAOYSA-N	300.366	0.757	0	40	DCAB	
O=S(=O)(CCNCc1c(F)cccc1F)N1CCOCC1	84339119	SGJJZGYAOVRWBG-UHFFFAOYSA-N	320.361	0.716	0	40	DCAB	
CS(=O)(=O)c1nccn1CC(=O)N1CCc2ccccc21	76092619	QBERNCAKQHNYME-UHFFFAOYSA-N	305.359	0.876	0	40	DCAB	
O=C1[C@@H]2[C@H]3C=C[C@@](C4OCCO4)(O3)[C@@H]2C(=O)N1c1cccnc1	409299676	RLIPDQSKILNMKG-LSSIXWDNSA-N	314.297	0.268	0	40	DCAB	
CC(=O)N1CCN(c2cc([C@H]3CN(C)CCO3)nc(C)n2)CC1	72387154	VBYQQTFGLJYKKO-OAHLLOKOSA-N	319.409	0.457	0	40	DCAB	
COCc1nc(C(=O)N2CCc3nc(N)ncc3C2)cs1	556074022	LUGSABBRTDPJAW-UHFFFAOYSA-N	305.363	0.860	0	40	DCAB	
C[C@@H](Oc1cccc(N)c1)C(=O)NCCCN1CCOCC1	225398950	SBCFHYXVSCUURE-CYBMUJFWSA-N	307.394	0.875	0	40	DCAB	
O=S(=O)(C1CC1)N1CC[C@@]2(C[C@H](Nc3ncccn3)CO2)C1	96047761	KDPOIPXIBXNVHY-SMDDNHRTSA-N	324.406	0.614	0	40	DCAB	
CCS(=O)(=O)N1CC[C@H]2[C@H](Cc3n[nH]c(C)n3)OC[C@H]2C1	96218510	QHKYUDQPUZLBBL-UTUOFQBUSA-N	314.411	0.342	0	40	DCAB	
CC(=O)N1C[C@H](NC(=O)CCc2ccccc2F)[C@H](C(N)=O)C1	257288682	PVDSCCNHOJRSNC-OCCSQVGLSA-N	321.352	0.207	0	40	DCAB	
Cn1c(C(=O)N2CCCC[C@@H]2c2ccn[nH]2)cc(=O)n(C)c1=O	257298100	RKDMVAWRNPQMSF-LLVKDONJSA-N	317.349	0.175	0	40	DCAB	
CN1CCN([C@@H]2CN(C(=O)Cc3cccs3)C[C@H]2O)CC1	257231981	GIWYOUXNJGYWMT-ZIAGYGMSSA-N	309.435	0.110	0	40	DCAB	
Cc1ccc2c(CC(=O)N[C@@H]3COC[C@@H](O)[C@H]3O)coc2c1	585284354	HLGDGHYXCKWPBU-IOASZLSFSA-N	305.330	0.521	0	40	DCAB	
COCCn1cc(NC(=O)N[C@@H](C)CN2CCOCC2)cn1	65418192	BJSQYHQEQBOLOX-LBPRGKRZSA-N	311.386	0.372	0	40	DCAB	
CN(C)c1cc(N2CCN(c3ncc(F)cn3)CC2)ncn1	893179825	COISBQMGYKUERC-UHFFFAOYSA-N	303.345	0.798	0	40	DCAB	
CCCCCS(=O)(=O)N1CCN(C(=O)NCCOC)CC1	78984394	JFGUPUJALRHIRS-UHFFFAOYSA-N	321.443	0.480	0	40	DCAB	
COc1ccccc1NC(=O)C[C@H]1SC[C@@H](C(=O)O)NC1=O	13636903	VXRIWHSCMSIOIE-GXSJLCMTSA-N	324.358	0.709	0	40	DCAB	
Cc1nnc(N2CC(N=c3[nH]ccn4c(C)nnc34)C2)s1	1888866600	AOFJGGVPQOTMAA-UHFFFAOYSA-N	302.367	0.315	0	40	DCAB	
CNc1cc(C)nc([C@@H]2CCN(C(=O)CCn3cnnn3)C2)c1	2037680583	VPHOOAISAZUCMJ-GFCCVEGCSA-N	315.381	0.824	0	40	DCAB	
COc1cccc(CN2CCO[C@]3(COCC(=O)N(C)C3)C2)c1	2037981165	XPEKZVZIFZUMNE-KRWDZBQOSA-N	320.389	0.755	0	40	DCAB	
Cn1nnc2c1CCN(C(=O)c1cc[nH]n1)[C@H]2COCC1CC1	1565547640	VDMKYVATHKCTQD-ZDUSSCGKSA-N	316.365	0.704	0	40	DCAB	
COCCN1CCC(CNC(=O)C(=O)Nc2cccnc2)CC1	49509236	HBNQDEHXMWZALX-UHFFFAOYSA-N	320.393	0.495	0	40	DCAB	
Cc1cnc(C(=O)N2CCC[C@@H](CNS(C)(=O)=O)C2)cn1	40515943	RBYMMVYVECUARJ-NSHDSACASA-N	312.395	0.186	0	40	DCAB	
COC(=O)CCCN(C)S(=O)(=O)c1c(C)nn(C)c1C	51768894	VUHWSLSFNSZMTI-UHFFFAOYSA-N	303.384	0.611	0	40	DCAB	
Cc1cc(NC(=O)[C@@H](C)OC(=O)C2=NN(C)C(=O)CC2)no1	32623329	NWTROAHUALTDPV-MRVPVSSYSA-N	308.294	0.461	0	40	DCAB	
Cc1nc(CN2CCN(C(=O)[C@@H](C)n3cncn3)CC2)cs1	42360689	HRTDLNMGTMMXBI-LLVKDONJSA-N	320.422	0.948	0	40	DCAB	
CC[C@H](c1nnnn1Cc1ccco1)N1CCC(C(N)=O)CC1	413443	SDVJXFQMXKOPJD-CYBMUJFWSA-N	318.381	0.963	0	40	DCAB	
C[C@@H]1CN(C(=O)c2ccc3nncn3c2)C[C@H]1N1CCOCC1	78896757	XSEOCTJFYMTGHF-TZMCWYRMSA-N	315.377	0.522	0	40	DCAB	
O=C(NCCn1ccnc1)N1CCN(C(=O)c2ccco2)CC1	43311294	FSIAEXYOJWYIJP-UHFFFAOYSA-N	317.349	0.644	0	40	DCAB	
CS(=O)(=O)NCCNC(=O)/C=C/c1nc2ccccc2o1	44045136	LPKLWGDPOGVMLD-VOTSOKGWSA-N	309.347	0.506	0	40	DCAB	
CN1CCN(C)[C@@H](CNS(=O)(=O)c2ccc(Cl)s2)C1	108349120	DOPVMDNHIJQCKE-VIFPVBQESA-N	323.871	0.926	0	40	DCAB	
Cn1c(=O)c2[nH]c(CCc3nc4ccccc4[nH]3)nc2n(C)c1=O	8616377	KHMHQPYYEBQHRL-UHFFFAOYSA-N	324.344	0.622	0	40	DCAB	
CCc1cc(=O)[nH]c(NCCNc2nc(CC)cc(=O)[nH]2)n1	61997433	AEOUHQABJNWOOM-UHFFFAOYSA-N	304.354	0.502	0	40	DCAB	
CC[C@H](C)NC(=O)CN1CCN([C@H](C)c2nc(C)no2)CC1	44744121	PXSIFIQRZZKYKL-NWDGAFQWSA-N	309.414	0.971	0	40	DCAB	
Cc1nc(C)c(C(=O)NCCN2CCCS2(=O)=O)s1	61598056	VZQIBCXEXTWRHQ-UHFFFAOYSA-N	303.409	0.525	0	40	DCAB	
CN1CCN(CCCNC(=O)[C@H]2COc3ccccc3O2)CC1	22829649	BPGSCYMYKUKASJ-MRXNPFEDSA-N	319.405	0.580	0	40	DCAB	
CCc1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1	4505444	RCQQAAQOLLUDNV-NSHDSACASA-N	303.405	0.714	0	40	DCAB	
Cc1noc(C)c1CN(C)CC(=O)N1CCC[C@H](C(N)=O)C1	95949343	PYKVLNRFQMLIRF-LBPRGKRZSA-N	308.382	0.447	0	40	DCAB	
CCc1ccc(C(=O)NCCC(=O)N2CCN(C(C)=O)CC2)o1	71886477	LMUHJDJKJJZACH-UHFFFAOYSA-N	321.377	0.653	0	40	DCAB	
C[C@H]1CN(C(=O)CN2CCC[C@H](Cn3cncn3)C2)CCO1	69652607	NRNUKXKQPKUSLI-KBPBESRZSA-N	307.398	0.237	0	40	DCAB	
Cc1c(CC(=O)NCCCO)c(=O)oc2cc(O)cc(O)c12	8791752	LHOXDCUNPLBMNW-UHFFFAOYSA-N	307.302	0.554	0	40	DCAB	biogenic
CS(=O)(=O)[C@H]1CCC[C@@H]1NCCC(=O)NC1CCCC1	97033306	OYJQTXBXHBTBMB-STQMWFEESA-N	302.440	0.991	0	40	DCAB	
Cn1c(=O)[nH]c(=O)c2c1nc1n2CCN1CCc1ccccc1	62720466	RPEOPDGWGPELJG-UHFFFAOYSA-N	311.345	0.486	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CCN(C=O)CC2)cc1F	74934574	QZSFEAOIXTZFPT-UHFFFAOYSA-N	302.327	0.297	0	40	DCAB	
COC[C@H](C)S(=O)(=O)N1CCc2onc(C(=O)O)c2C1	571801156	IXHJDHQRQOQCRC-ZETCQYMHSA-N	304.324	0.096	0	40	DCAB	
O=S1(=O)N[C@@H]2CN(CC3CCCC3)C[C@@H]2Oc2ncccc21	514289552	KXIDLJBYXHEHDM-OLZOCXBDSA-N	323.418	0.995	0	40	DCAB	biogenic,in-vitro
CS(=O)(=O)N[C@@H]1CN(Cc2nccs2)[C@@H]2CCCO[C@H]12	96038663	VNNVAXSGDLVYMA-CKYFFXLPSA-N	317.436	0.424	0	40	DCAB	
Cc1ccn2c(O)c(C(=O)NC[C@@H]3CCCO3)c(=O)nc2c1	140424268	SITGXSGDNKNZBV-JTQLQIEISA-N	303.318	0.617	0	40	DCAB	
Cc1nc(C(=O)N2CCOCC2)cc(N2C[C@@H](C)O[C@H](C)C2)n1	96182764	NKZVLIHDSSKSQU-VXGBXAGGSA-N	320.393	0.871	0	40	DCAB	
CS(=O)(=O)N1C[C@@H]2COC[C@]2(COCc2ccccn2)C1	96109023	WOUGNUVWBCFQFN-OCCSQVGLSA-N	312.391	0.506	0	40	DCAB	
NC(=O)C1CN(C(=O)C2(Cc3ccccc3)CCOCC2)C1	257204758	AWESAOUAUODMMI-UHFFFAOYSA-N	302.374	0.970	0	40	DCAB	
CNC(=O)c1cnn2c(C3CCN(C(C)=O)CC3)ccnc12	257248262	JCWMTXHUYKEQJF-UHFFFAOYSA-N	301.350	0.815	0	40	DCAB	
COc1ccc(C)cc1S(=O)(=O)N[C@@H]1C=CS(=O)(=O)C1	575425146	YIDDUJPQCPGGOG-SNVBAGLBSA-N	317.388	0.593	0	40	DCAB	
CN(C)C(=O)C[C@]1(O)COCCN(Cc2ccc(F)cn2)C1	585279845	QNUFLTAZAUALAS-OAHLLOKOSA-N	311.357	0.262	0	40	DCAB	
CN(C)CC(=O)N1CCN(C[C@H](O)COc2ccccc2)CC1	72270835	TUHMZUFAJSIQRB-HNNXBMFYSA-N	321.421	0.132	0	40	DCAB	
O=C(NC[C@@H]1CCCO1)N1CCN(c2ncc(F)cn2)C(=O)C1	1775985885	GHQGYWDYCSRMNJ-NSHDSACASA-N	323.328	0.153	0	40	DCAB	
COCCN1C[C@@H](C(=O)NCc2cccnc2N(C)C)CC1=O	40534598	DOOXCHBEKOQIKN-ZDUSSCGKSA-N	320.393	0.259	0	40	DCAB	
NC(=O)C1CCN(C(=O)NCCc2ccc3c(c2)OCO3)CC1	40476255	HHAXDAINZZJENZ-UHFFFAOYSA-N	319.361	0.865	0	40	DCAB	
Cn1nc2c(cc1=O)CN(CC(=O)NC(C1CC1)C1CC1)CC2	76064794	ZHSKVXPHWDQFJM-UHFFFAOYSA-N	316.405	0.443	0	40	DCAB	
Nc1ccc(S(=O)(=O)NCCCC[C@H](N)C(=O)O)cc1	5493740	OXBDNRYAAOLPKE-NSHDSACASA-N	301.368	0.129	0	40	DCAB	
CSc1nc(C)cc(N2CCO[C@@H](C(=O)NC3CC3)C2)n1	1889070786	RXXJKHYPIZKSID-LLVKDONJSA-N	308.407	0.991	0	40	DCAB	
Cn1c(=O)n(CC(=O)N2CCC(C(N)=O)CC2)c2ccccc21	22017724	JDLKZTYXDVULNI-UHFFFAOYSA-N	316.361	0.064	0	40	DCAB	
Cc1ccccc1CN1C(=O)C[C@H]2[C@@H]1CCN2C[C@@H](O)CO	1565541948	YMXCJAMOVRMMQA-PMPSAXMXSA-N	304.390	0.523	0	40	DCAB	
CCN1C[C@]2(COCCN(C(=O)c3ccc(C)o3)C2)OCC1=O	2055784328	HYIJJWZWSJXINE-INIZCTEOSA-N	322.361	0.678	0	40	DCAB	
CN(C)C(C)(C)CNC(=O)Cn1ncc(=O)c2ccccc21	40467619	UULYODUVGDHJJS-UHFFFAOYSA-N	302.378	0.853	0	40	DCAB	
COC(=O)NCC(=O)NCCNC(=O)c1ccccc1Cl	53500717	HFAHKIPKIIZIPK-UHFFFAOYSA-N	313.741	0.542	0	40	DCAB	
Nc1ncnc2[nH]c(SCC(=O)NCc3ccco3)nc12	29013	XFKWLRUSFJCSSS-UHFFFAOYSA-N	304.335	0.937	0	40	DCAB	
Nc1nonc1C(=O)NCCNCc1c(F)cccc1Cl	4488607	SBVRQZBIQRRVDM-UHFFFAOYSA-N	313.720	0.964	0	40	DCAB	
O=C(CNC(=O)c1ccco1)NCC(=O)OCc1ccccc1	4510580	SDGLAYLHVMTLMC-UHFFFAOYSA-N	316.313	0.869	0	40	DCAB	
C[C@@H](OC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)C(N)=O	5428187	VKKLRDVNTWOUBS-ZCFIWIBFSA-N	307.274	0.714	0	40	DCAB	
CC1=C(C)C[C@@](C)(S(=O)(=O)N2CCOCC2)[S@](=O)C1	5757448	KUQKIWOEZOZLGP-XIKOKIGWSA-N	307.437	0.853	0	40	DCAB	
CCOC(=O)/C(=C1/NN=C(c2ccco2)O1)[C@@H]1NC(=O)CS1	6463271	ZSSHFVDUDQZJFC-UCQJPZFISA-N	323.330	0.525	0	40	DCAB	
COCCNC(=O)CNC(=O)c1ccc2c(c1)NC(=O)CS2	8768264	GIUXXOLMYVQRGV-UHFFFAOYSA-N	323.374	0.223	0	40	DCAB	
CCN(CC)CCNC(=O)C(=O)Nc1ccc2cn[nH]c2c1	9421546	LYGXURQBINULBH-UHFFFAOYSA-N	303.366	0.959	0	40	DCAB	
NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)Cn1ccnc1	10809882	NEFHNSMXFUTPBE-UHFFFAOYSA-N	306.347	0.120	0	40	DCAB	
CCn1ccc(C(=O)N2CCO[C@@H](C(=O)N3CCCCC3)C2)n1	19747148	VQTSOEWYOULHEF-CQSZACIVSA-N	320.393	0.757	0	40	DCAB	
CN1CCN(C(=O)CCCn2nnc3ccccc3c2=O)CC1	20547793	WEJUHJXYBGOALD-UHFFFAOYSA-N	315.377	0.346	0	40	DCAB	
CC(C)NC(=O)CNS(=O)(=O)N1CCc2ccccc2C1	22959093	JXGRQQVKLIKJFW-UHFFFAOYSA-N	311.407	0.404	0	40	DCAB	
CC(=O)c1cccc(OC[C@H](O)CN2CCC(C(N)=O)CC2)c1	23387118	MMUCWAFWKHUWKN-OAHLLOKOSA-N	320.389	0.826	0	40	DCAB	
O=C(NCc1ccnc(N2CCOCC2)c1)c1ccc[nH]c1=O	25291072	OVCFVXNURSLNST-UHFFFAOYSA-N	314.345	0.537	0	40	DCAB	
CNC(=O)c1ccc(CN(C)Cc2nnnn2C2CC2)cc1	29932908	DAFXKBCHVYRDHB-UHFFFAOYSA-N	300.366	1.000	0	40	DCAB	
CCOC(=O)[C@H](O)c1cc(OCOC)c(O)c2c1OCO2	38207471	HVXSQJJANFLGAW-SECBINFHSA-N	300.263	0.700	0	40	DCAB	
C[C@H](Oc1ccc(S(C)(=O)=O)cc1)C(=O)N1CCNC1=O	40500948	GSKWDVMQEVHIBP-VIFPVBQESA-N	312.347	0.409	0	40	DCAB	
O=C(CNC(=O)c1ccccc1Cl)N[C@H]1CCCCNC1=O	40554383	WDZUYADDXWPFEZ-LBPRGKRZSA-N	323.780	0.855	0	40	DCAB	
COc1ccc(CCC(=O)N2CC[C@@H](C(N)=O)C2)cc1OC	41127218	FIPDRBKYERJYRB-GFCCVEGCSA-N	306.362	0.970	0	40	DCAB	
O=C(CC[C@@H]1NC(=O)NC1=O)NC[C@@H]1COc2ccccc2C1	41997849	OMXWUMYFZLSYIQ-PWSUYJOCSA-N	317.345	0.342	0	40	DCAB	
O=C1NCCCC[C@H]1NC(=O)N1CCN(c2nccs2)CC1	44967952	WOOIXUFWKUWJQS-LLVKDONJSA-N	323.422	0.643	0	40	DCAB	
C[C@H]1CNc2ncnc(N3CCN(S(C)(=O)=O)CC3)c2C1	46087810	RPAWNUYNRCJDOH-SNVBAGLBSA-N	311.411	0.162	0	40	DCAB	
CN1C[C@H](C(=O)N2CCN(Cc3ccccn3)CC2)CC1=O	46176225	GSVBBPGGYWZJLQ-CYBMUJFWSA-N	302.378	0.204	0	40	DCAB	
O=C(Cn1nc(O)ccc1=O)NCC1(c2ccc(F)cc2)CC1	48313981	CHDXJCARJVMZJW-UHFFFAOYSA-N	317.320	0.936	0	40	DCAB	
NC(=O)CCN1CCN(c2ncc(Br)cn2)CC1	48545657	ICDMSMWSEJHGNK-UHFFFAOYSA-N	314.187	0.237	0	40	DCAB	
Cc1cc(C(=O)N2CCN(C)CC2)nn1CC(=O)NCC(C)C	56999879	YUWZPKAGIZNTMJ-UHFFFAOYSA-N	321.425	0.351	0	40	DCAB	
C[C@@H](NC(=O)CN1NS(=O)(=O)c2ccccc2C1=O)C1CC1	61325429	ZCCHREMIDOIKSL-SECBINFHSA-N	323.374	0.250	0	40	DCAB	
COc1ccccc1CNC(=O)C(=O)NC[C@@](C)(O)C1CC1	61976675	QKGUOOCBEWSDEX-MRXNPFEDSA-N	306.362	0.589	0	40	DCAB	
CC(C)CNC(=O)c1cccc(CN2CCO[C@@H](C(N)=O)C2)c1	66830922	SXYCHKGZTMABFL-OAHLLOKOSA-N	319.405	0.759	0	40	DCAB	
Cn1nccc1C(=O)N1CCN(C[C@@H](O)c2ccccc2)CC1	71863760	CLDAFEWKTGFYSI-MRXNPFEDSA-N	314.389	0.912	0	40	DCAB	
CC1(C)NC(=O)N(CC(=O)N2CCC[C@H](n3cccn3)C2)C1=O	71924409	GAHJXXJHLMLZQH-NSHDSACASA-N	319.365	0.377	0	40	DCAB	
Cc1nc2ccccn2c1CC(=O)N1CCO[C@@](C)(C(N)=O)C1	72379895	UIOJXKDIJFXCSA-MRXNPFEDSA-N	316.361	0.288	0	40	DCAB	
CCCc1n[nH]c([C@@H]2CN(C(=O)CCn3ccnn3)CCO2)n1	76046092	VNVBPODGKOIDDL-NSHDSACASA-N	319.369	0.339	0	40	DCAB	
Cc1nc(C)n([C@@H]2CCCN(C(=O)CCn3ccnn3)C2)n1	78806080	CVFNCZYDFDLGQB-CYBMUJFWSA-N	303.370	0.740	0	40	DCAB	
Cc1cccc(OCCCCC(=O)NCC(=O)NCCO)c1	84211226	GESRMINOOBKFCG-UHFFFAOYSA-N	308.378	0.769	0	40	DCAB	
CN1CCN(C(=O)CN2CCC(NC(=O)C3CCC3)CC2)CC1	95459078	XJSSSLDHRQOIRF-UHFFFAOYSA-N	322.453	0.141	0	40	DCAB	
CN1C[C@H](C(=O)Nc2nc(Cc3ccc(F)cc3)n[nH]2)CC1=O	95476373	CKHILHNBLHVEMO-SNVBAGLBSA-N	317.324	0.951	0	40	DCAB	
Cc1cc(CN2C[C@H]3OCCN(S(C)(=O)=O)C[C@H]3C2)no1	96108032	ZLPRWEKDKKHMPC-DGCLKSJQSA-N	315.395	0.075	0	40	DCAB	
CNC(=O)[C@H]1C[C@@H]2CN(C(=O)Cc3ccsc3)C[C@@H]2N1C	96182542	VZAZRTXHPNRCNI-UPJWGTAASA-N	307.419	0.568	0	40	DCAB	
O=C(CCO)N1CC[C@]2(C[C@@H](Nc3ncccc3F)CO2)C1	96220110	HUJXDOXXTXMLSI-ABAIWWIYSA-N	309.341	0.775	0	40	DCAB	
CN(C)C(=O)N1CCCn2cnc(CN3CCCC3=O)c2C1	96259407	UXDNQWMURHIUGX-UHFFFAOYSA-N	305.382	0.893	0	40	DCAB	
CCc1ccc(CN2CCN(C(=O)CN3CCOCC3)CC2)o1	96489559	FYWPLXHMDWHREP-UHFFFAOYSA-N	321.421	0.818	0	40	DCAB	
Cc1ccn(CCNc2c(NCc3ccncc3)c(=O)c2=O)n1	101700676	FZJPVEOREORDGE-UHFFFAOYSA-N	311.345	0.907	0	40	DCAB	
CCN(C(=O)c1cc(OC)cc(OC)c1)[C@H]1CC(=O)NC1=O	103386354	SUOJKETUHXMCEN-LBPRGKRZSA-N	306.318	0.581	0	40	DCAB	
O=C1[C@H]2[C@H](C(=O)N1c1ccncc1)[C@@]1(C3OCCO3)C=C[C@H]2O1	409290849	VGUDKVSSAXMYOW-DSZLRUIBSA-N	314.297	0.268	0	40	DCAB	
CC(=O)OC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccncc3)C(=O)[C@@H]12	409297572	UCPUTBIKKXYGHA-OQMKEHIESA-N	314.297	0.458	0	40	DCAB	
O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1cc[nH]n1	524731455	YRJLMAHVDAJCPR-NSHDSACASA-N	313.317	0.879	0	40	DCAB	biogenic
COCc1ncsc1C(=O)N1CCNC[C@@H]1c1nccn1C	564840965	XPDDLRRORGLSKB-LLVKDONJSA-N	321.406	0.810	0	40	DCAB	
CCOc1ccc(C)cc1S(=O)(=O)NC[C@]1(O)CCOC1	575415689	OXGHZZQBCWDIMR-CQSZACIVSA-N	315.391	0.823	0	40	DCAB	
O=C([C@@H]1CCOC1)N1C[C@@H]2CN(Cc3ccoc3)CCO[C@@H]2C1	1565555875	IEKKGIPQTLDNLF-OWCLPIDISA-N	320.389	0.975	0	40	DCAB	
CC(C)C[C@H](NC(=O)CNC(=O)/C=C/c1ccco1)C(N)=O	1576291	JRGRHYPAYAJGAF-FYJFLYSWSA-N	307.350	0.425	0	40	DCAB	
CN1C(=O)N[C@](NC(=O)c2ccccc2F)(C(F)(F)F)C1=O	2378990	NGNBPGQOTWPRCI-NSHDSACASA-N	319.214	0.996	0	40	DCAB	
COc1cc(NC(=O)CN2C(=O)CCC2=O)cc(OC)c1OC	3337556	DBYVCTPRKYAQIG-UHFFFAOYSA-N	322.317	0.800	0	40	DCAB	
COc1cccc(OCC(=O)O[C@H]2CCS(=O)(=O)C2)c1	4071107	PLEWHCYXJJUKEP-LBPRGKRZSA-N	300.332	0.804	0	40	DCAB	
COC(=O)CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(C)=O	4894868	PGRKYBQVFRAZSG-CQSZACIVSA-N	317.345	0.504	0	40	DCAB	
COc1ccc(NC(=O)Cn2c(=O)n(C)c3ncccc32)cn1	13265430	GXEXFWJCNLRYTM-UHFFFAOYSA-N	313.317	0.777	0	40	DCAB	
C[C@H](Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C)C1CCCC1	13284804	COJKSMKEXMWARA-VIFPVBQESA-N	306.366	0.928	0	40	DCAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(O)c(C(=O)O)c2)CCO1	13455982	PQUPBINBQODQSO-MRVPVSSYSA-N	301.320	0.500	0	40	DCAB	
O=C(C[C@@H]1C(=O)Nc2ncnn21)Nc1ccc2c(c1)OCCO2	13731980	SQLRWZLFBSBHJO-SECBINFHSA-N	315.289	0.571	0	40	DCAB	
Cc1ccsc1CN(C)CCS(=O)(=O)CCC(N)=O	15311885	AYKJXUWXPDEJHB-UHFFFAOYSA-N	304.437	0.779	0	40	DCAB	
COC(=O)N1CCN(Cc2nnnn2-c2ccc(C)cc2)CC1	23134702	SICZFGUXRYSQHQ-UHFFFAOYSA-N	316.365	0.855	0	40	DCAB	
CC(=O)NCc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1	23993552	VSHWJYALZAPGBC-ZDUSSCGKSA-N	312.391	0.780	0	40	DCAB	
CCc1nnsc1C(=O)N1CCN(CC(=O)NC2CC2)CC1	35310633	DCSFOQCUZMIRAV-UHFFFAOYSA-N	323.422	0.137	0	40	DCAB	
C[C@H](CNS(=O)(=O)c1c(F)cccc1F)N1CCOCC1	40510306	DLJFYSOGMSBFLO-SNVBAGLBSA-N	320.361	0.964	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H]1C(=O)NC[C@@H]1Cc2ccccc2O1	46278075	NHIXIGQGVHYONP-QWHCGFSZSA-N	324.402	0.530	0	40	DCAB	
COc1ccccc1[C@@H](O)CNC(=O)N[C@H](C)c1nncn1C	46962896	HFBDFJDUPSIRHJ-PWSUYJOCSA-N	319.365	0.918	0	40	DCAB	
CCN1C[C@@H](C(=O)NCc2cccnc2-n2cccn2)CC1=O	48168477	SITYUCQWNSSBSQ-ZDUSSCGKSA-N	313.361	0.752	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CCN(Cc2nonc2C)CC1	48272053	RLNVNDDLQQHMQN-UHFFFAOYSA-N	317.415	0.082	0	40	DCAB	
CC[C@@H](C)C(=O)NCC(=O)Nc1cccc2c(=O)[nH]nc(O)c12	58249390	WSNNWCLWFLSOHM-MRVPVSSYSA-N	318.333	0.730	0	40	DCAB	
c1ncc2nnnn2c1NC[C@]1(N2CCOCC2)CCSC1	58424053	PUZNYBHLZAEGNH-CYBMUJFWSA-N	321.410	0.139	0	40	DCAB	
CCC[C@@H](NC(N)=O)C(=O)NCc1ccc(-n2ccnc2)nc1	68176629	UGCNCXNHFQFDOV-GFCCVEGCSA-N	316.365	0.721	0	40	DCAB	
CCc1nnc2n1CCN([C@@H](C)C(=O)Nc1cc(C)on1)C2	69528307	ABXYHTFAPANJEL-JTQLQIEISA-N	304.354	0.980	0	40	DCAB	
O=C(Cn1ccc(-c2ccccc2)n1)N[C@H]1CCS(=O)(=O)C1	69704895	BGBJHIVLSNNAKJ-ZDUSSCGKSA-N	319.386	0.853	0	40	DCAB	
O=C(CNS(=O)(=O)C[C@H]1CCOC1)Nc1cccc(F)c1	69739039	AHQHRFQAINXDBS-JTQLQIEISA-N	316.354	0.720	0	40	DCAB	
CC1(C)[C@@H](C(=O)O)[C@@H]1C(=O)Nc1cccc(-n2cnnn2)c1	71280287	BWONXPRRGAISFT-GHMZBOCLSA-N	301.306	0.958	0	40	DCAB	
C[C@@H]1CN(C(=O)C[C@H]2NC(=O)NC2=O)C[C@@H](c2ccccc2)O1	71827202	LSMAAKRNNQUPOS-RTXFEEFZSA-N	317.345	0.573	0	40	DCAB	
O=C([C@@H]1CCCN(c2ncccn2)C1)N1CCN(C2CC2)CC1	71836685	ZLCDFOVRCFPJSI-CQSZACIVSA-N	315.421	1.000	0	40	DCAB	
Cc1cc(C)c(CNC(=O)CCn2ccccc2=O)c(=O)[nH]1	72280302	BJKMHOCNXCHBAQ-UHFFFAOYSA-N	301.346	0.860	0	40	DCAB	
CNc1cc([C@@H]2CN(C(=O)c3cnn(C)c3)CCO2)nc(C)n1	72387815	MDSCWGAMQHVWRH-ZDUSSCGKSA-N	316.365	0.774	0	40	DCAB	
CCc1noc([C@H](C)N[C@H]2CCN(S(C)(=O)=O)C[C@@H]2C)n1	76057179	DMSIATKIKNVOSM-DCAQKATOSA-N	316.427	0.953	0	40	DCAB	
C[C@@]1([C@@H]2CCCN(CCOCC(F)(F)F)C2)NC(=O)NC1=O	76059163	FOKKHPMMYJAFAV-SKDRFNHKSA-N	323.315	0.875	0	40	DCAB	
C[C@@H]1CN(C(=O)Cn2ncc(=O)c3ccccc32)C[C@@H]1N(C)C	84714316	DJMWXHPNQTWQNM-DOMZBBRYSA-N	314.389	0.805	0	40	DCAB	
CC(C)(C)OC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1	89662479	XUAROYMBWWDSCZ-MNOVXSKESA-N	320.411	0.009	0	40	DCAB	
CCN1C(=O)N[C@](C)([C@@H]2CCCN(Cc3nc(C)no3)C2)C1=O	95402598	RVSYQCZIHRHXAU-IAQYHMDHSA-N	321.381	0.920	0	40	DCAB	
Cc1ccsc1[C@H](O)CNS(=O)(=O)c1cn(C)cn1	96025751	PCHBLAYOIDFWOW-SECBINFHSA-N	301.393	0.802	0	40	DCAB	
COC[C@H]1CNC(=O)[C@@H]2CCN(C(=O)N3CCCC3)CC[C@H]12	96041106	HGLLRAAVUBNVPG-MGPQQGTHSA-N	309.410	0.923	0	40	DCAB	
CS(=O)(=O)NCc1cn2c(n1)CN(Cc1ccoc1)CC2	96197396	CASYDWCFFMUOLE-UHFFFAOYSA-N	310.379	0.541	0	40	DCAB	
CCOC[C@H]1CN(S(=O)(=O)N(C)C)Cc2cnn(C)c21	96198260	IHYYIQBRPOSWNM-LLVKDONJSA-N	302.400	0.162	0	40	DCAB	
Cc1nsc(N2CCN(CC(=O)NCC(F)(F)F)CC2)n1	96444980	CXEQKFQVGXBRMY-UHFFFAOYSA-N	323.344	0.647	0	40	DCAB	
O=C(O)C[C@H](NC(=O)c1cc(=O)[nH]c2ccccc12)C(=O)O	96911627	BYSCNVOECWFNOS-JTQLQIEISA-N	304.258	0.186	0	40	DCAB	
CCN1CCn2c(nn(CCc3c(C)noc3C)c2=O)C1=O	98213026	RMPZCMRMTOYLJM-UHFFFAOYSA-N	305.338	0.368	0	40	DCAB	
COC(=O)C1=NN[C@@H]2C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@H]12	100619452	VMYXSAJOWAPRHM-QWRGUYRKSA-N	301.302	0.294	0	40	DCAB	
OCCN1CCN(C[C@@H](O)COC[C@@H]2C[C@H]3CC[C@H]2C3)CC1	106219898	SHXPZYFBFXCBKJ-LUKYLMHMSA-N	312.454	0.410	0	40	DCAB	
CCn1cc(NC(=O)C(=O)N2CCC[C@@H]2Cn2ccnc2)cn1	190759961	BJZBIUHZXCECMO-CYBMUJFWSA-N	316.365	0.729	0	40	DCAB	
COCCC(=O)N1CCN(CCc2ccccc2)[C@H](C(N)=O)C1	257259437	KYITYZWWQLSOMC-HNNXBMFYSA-N	319.405	0.264	0	40	DCAB	
CN1C(=O)CO[C@@H]2CCN(S(=O)(=O)c3ccccc3)C[C@@H]21	257291337	QGNSGCAPLOFWTM-QWHCGFSZSA-N	310.375	0.307	0	40	DCAB	
CCN1CCN(CC(=O)N2CCO[C@H](c3nc(C)c[nH]3)C2)CC1	257307070	SXBZOIFBMAZJNE-AWEZNQCLSA-N	321.425	0.256	0	40	DCAB	
CN(C)C1CCN(c2ccc(NCc3cn(C)nn3)nc2)CC1	332156129	RLVWGWLJYKTBEF-UHFFFAOYSA-N	315.425	1.353	0	40	DCAB	
O=C(NCc1nnnn1CC1CC1)N1CCC[C@@H]1[C@@H]1CCCO1	567481148	CBGHCJANNGFMSZ-OLZOCXBDSA-N	320.397	0.936	0	40	DCAB	
CCOC(=O)[C@@H](C)N1CCC(NC(=O)N2CCOCC2)CC1	570970148	PRIVDYMJMLHKJX-GFCCVEGCSA-N	313.398	0.444	0	40	DCAB	
CC(C)CCC(=O)N1CC2(C1)CN(C)[C@@H](C(=O)N(C)C)CO2	575406675	ZQWNOKFUYOQBJP-CYBMUJFWSA-N	311.426	0.422	0	40	DCAB	
CC(=O)NCC(=O)N1CCO[C@@](CO)(Cc2ccccc2C)C1	585276578	PYDLPMBLLVOOOB-KRWDZBQOSA-N	320.389	0.264	0	40	DCAB	
CNC(=O)CN1CCC[C@]12CC(C)(C)O[C@H]2CC(=O)N(C)C	585290819	GWIAHHSMXPZSHW-BLLLJJGKSA-N	311.426	0.613	0	40	DCAB	
Nc1cn(C2CCCC2)nc1C(=O)NCCN1CCOCC1	685936268	NWXBRVHNPOCXQN-UHFFFAOYSA-N	307.398	0.642	0	40	DCAB	
Cn1nncc1C1(O)CN(c2nnc(-c3ccccn3)s2)C1	1515942142	BATOCBDDRKUKEG-UHFFFAOYSA-N	315.362	0.436	0	40	DCAB	
CC(C)Cn1cc(C(=O)N2C[C@H](c3cn(C)cn3)[C@@H](N)C2)cn1	1549737075	HZNDSBHGDVUKCV-KBPBESRZSA-N	316.409	0.840	0	40	DCAB	
CS(=O)(=O)N1C[C@@H]2[C@H](CCN2C(=O)c2ccsc2)C1	1565543210	WIJZDRIAZUYNNZ-MWLCHTKSSA-N	300.405	0.854	0	40	DCAB	
CC(C)N1CCOC[C@]2(CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)CCO2)C1	1565545408	HSKQKQZSUZTWFB-WBTNSWJXSA-N	324.421	0.217	0	40	DCAB	
CC[C@@H]1CN(C(=O)COC)[C@H](CO)[C@@H]1CN1CCC(F)(F)C1	1772595071	UTKRPDDLMUJRBY-JHJVBQTASA-N	320.380	0.819	0	40	DCAB	
CC(C)[C@H](NS(=O)(=O)c1cccc(C(=O)O)c1)C(=O)O	137368	VQEQQLHFKDMDIE-JTQLQIEISA-N	301.320	0.772	0	40	DCAB	
CCCn1nc(C(=O)NCCN2CCCCCC2=O)ccc1=O	42923541	HDYMRUCNPHOUPS-UHFFFAOYSA-N	320.393	0.786	0	40	DCAB	
CCN(CC)CCNC(=O)c1cccnc1N1CCOCC1	55104511	KMRZEAKGVJMZBL-UHFFFAOYSA-N	306.410	0.990	0	40	DCAB	
CC(C)c1n[nH]c([C@@H]2CN(C(=O)CCn3cncn3)CCO2)n1	78889446	PXRBKFRGLKYBBR-NSHDSACASA-N	319.369	0.510	0	40	DCAB	
CCN(CCN(C)CC(F)(F)F)c1ccc2nnnn2n1	79096221	XURSXGWDDFQHON-UHFFFAOYSA-N	303.292	0.840	0	40	DCAB	
COC(=O)c1ccc(N2CCN([C@H](C)C(N)=O)[C@H](C)C2)cc1	106579894	UZNMTEMCPVSMNC-VXGBXAGGSA-N	305.378	0.858	0	40	DCAB	
CCCNC(=O)N[C@H]1[C@H](NC(=O)NCCC)N(C)C(=O)N1C	4186746	BJIJZMUZMSFHAB-NXEZZACHSA-N	314.390	0.054	0	40	DCAB	
Cc1cc(C)n2c(SCC(=O)N3CCCC3=O)nnc2n1	6172167	YIPGGVNJSNMNTK-UHFFFAOYSA-N	305.363	0.982	0	40	DCAB	
CCNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(OC)c(OC)c1	7689812	YQQGOKSTLBYFHZ-SECBINFHSA-N	316.379	0.507	0	40	DCAB	
CNC(=O)NC(=O)CCn1cnc2ccc(Cl)cc2c1=O	26046836	RWTWVFRMDYEZKO-UHFFFAOYSA-N	308.725	0.896	0	40	DCAB	
COc1ccc(NC(=O)C[C@@H]2OCCN(CCN)C2=O)cc1	8559498	UIZHGWXVZKOPAH-ZDUSSCGKSA-N	307.350	0.210	0	40	DCAB	
Cc1nn(C)c2cnn(CCNC(=O)c3cc(C)n(C)n3)c12	57279845	GVRNSAZMZAWSTC-UHFFFAOYSA-N	301.354	0.550	0	40	DCAB	
Cc1cncc(C(=O)N2CCC3(CC(NS(C)(=O)=O)C3)C2)c1	108530977	LMMMQJPMLYDGHW-UHFFFAOYSA-N	323.418	0.934	0	40	DCAB	
C[C@H](Sc1nnnn1C)C(=O)NC(=O)NC1CCCCC1	3457209	HUAKNKWUUZIHAK-QMMMGPOBSA-N	312.399	0.849	0	40	DCAB	
CC(C)Cn1ncnc1CN1CCCN(CC(=O)N(C)C)CC1	97048438	BFTBXOWAIUJVKW-UHFFFAOYSA-N	322.457	0.530	0	40	DCAB	
CN(CC(=O)c1c(N)n(C)c(=O)n(C)c1=O)Cc1ccsc1	14249300	IROJCQPPWULLPT-UHFFFAOYSA-N	322.390	0.042	0	40	DCAB	
O=C(NCCO)c1cccc(N2C(=O)c3cccnc3C2=O)c1	408722432	UDMWNISARWOYPA-UHFFFAOYSA-N	311.297	0.604	0	40	DCAB	
Cc1cccc2nc(CNS(=O)(=O)c3cnn(C)c3)cn12	68944214	WQTSWIDUFIWLQN-UHFFFAOYSA-N	305.363	0.855	0	40	DCAB	
CCOC(=O)N1CCN(c2ncccc2S(N)(=O)=O)CC1	69621712	MCGUORICHXGAMV-UHFFFAOYSA-N	314.367	0.008	0	40	DCAB	
CN1CCO[C@H](CNCC(=O)NCCCc2ccccc2)C1	69740494	CKTGLIYKTLFOBS-MRXNPFEDSA-N	305.422	0.656	0	40	DCAB	
O=C(Nc1cccnc1N1CCCC1)N1C[C@@H](O)C[C@H]1CO	95445357	GNQOIFNJFKRQKC-RYUDHWBXSA-N	306.366	0.641	0	40	DCAB	
C/C=C/C[S@](=O)CC(=O)N[C@@H](C)C(=O)N1CCCCC1	95417644	JWOQHTMMVRLFEA-NFHURLFGSA-N	300.424	0.828	0	40	DCAB	
CC[C@H](O)CN1CCN(C(=O)c2cnc3[nH]nc(C)c3c2)CC1	75133738	GLQRVEOVDSJZPJ-ZDUSSCGKSA-N	317.393	0.795	0	40	DCAB	
CC[C@H](C)NC(=O)CN1CCN(c2cncc(OC)n2)CC1	75139876	BYHUPJNWQIJBEF-LBPRGKRZSA-N	307.398	0.522	0	40	DCAB	
O=C1NC[C@H](C(=O)N2CCC(COc3ccccc3)CC2)N1	89845772	IHKAAPCNEKHBPL-CQSZACIVSA-N	303.362	0.985	0	40	DCAB	
COC(=O)[C@@H]1CCCC[C@@]1(C)NCCCNS(C)(=O)=O	89919304	ILNYIEBUZQTOQJ-WCQYABFASA-N	306.428	0.637	0	40	DCAB	
Cc1cc(C)n2nc(C(=O)N3CCOC[C@@H]3C3CC3)nc2n1	89978609	MSGVREXXNPHAMU-GFCCVEGCSA-N	301.350	0.992	0	40	DCAB	
C[C@H](CNc1ccccc1)NC(=O)C(=O)Nc1cnn(C)c1	189628828	FWHGRGVYRNIAKP-LLVKDONJSA-N	301.350	0.975	0	40	DCAB	
Cc1cc([C@H](O)CNC(=O)C(=O)NCc2ccco2)c(C)o1	1565520284	LUXTWVBNMSBRRE-CYBMUJFWSA-N	306.318	0.955	0	40	DCAB	
CC(C)C[C@@H]1COCCN1C(=O)NC[C@@H]1CN(C)CCN1C	79306080	PVHYDBLAXPSOOG-HUUCEWRRSA-N	312.458	0.689	0	40	DCAB	
CN(C)C(=O)CN1CCC2(CC1)C[C@H](Nc1ncccn1)CO2	96221658	VZANFQQPPWGLAP-ZDUSSCGKSA-N	319.409	0.600	0	40	DCAB	
Cn1cc(CN2CCC3(CC2)C(=O)NCCN3CC2CC2)cn1	96230420	VHLFZAZFLDVFGI-UHFFFAOYSA-N	317.437	0.597	0	40	DCAB	
CNC(=O)[C@@H]1CN(Cc2ccccc2OC)CCN1C(C)=O	257272387	NCFIFDSSYLMUDP-AWEZNQCLSA-N	305.378	0.474	0	40	DCAB	
CNC(=O)c1ccc(NC(=O)N2CCN(C[C@H](C)O)CC2)cc1	343375132	UYPQQTOMDBWGDW-LBPRGKRZSA-N	320.393	0.577	0	40	DCAB	
COC(=O)C1CCN(CCn2nc3ccccn3c2=O)CC1	26898435	XNGGDNKCGBNQAV-UHFFFAOYSA-N	304.350	0.381	0	40	DCAB	
Cn1nccc1CCC(=O)N[C@@H]1CCC[C@@H](n2ccnc2)[C@@H]1O	257263113	LOMCNUJDQMQKJI-IIAWOOMASA-N	317.393	0.820	0	40	DCAB	
Cc1ccc(CN(C[C@@H](O)CO)[C@@H]2CCS(=O)(=O)C2)cc1	575422774	WLRRZJBWLXEDEF-HUUCEWRRSA-N	313.419	0.337	0	40	DCAB	
O=C1N(CC2CCCCC2)C[C@]12CCCN(C[C@H](O)CO)C2	585099496	OQSRXMOFBBNPDD-DOTOQJQBSA-N	310.438	0.844	0	40	DCAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)CCOc2ccccc2)[C@@H]1O	585287252	VQAWMOGJZRRSRQ-FMKPAKJESA-N	309.362	0.689	0	40	DCAB	
CN1C[C@@H](C(=O)Nc2ccc(-n3cncn3)c(F)c2)CC1=O	65792443	ABCFIBIHKLUIOV-VIFPVBQESA-N	303.297	0.823	0	40	DCAB	
CC1=C(C)C[C@](C)(S(=O)(=O)N2CCOCC2)[S@](=O)C1	5757447	KUQKIWOEZOZLGP-SGTLLEGYSA-N	307.437	0.853	0	40	DCAB	
Cc1cc(N2CCN(c3ncnc4c3ncn4C)CC2)ncn1	1889138840	XIPMCYNWVCAAIY-UHFFFAOYSA-N	310.365	0.788	0	40	DCAB	
CC(C)N1C[C@@]2(CCN(C(=O)c3cnn(C)c3)C2)COCC1=O	2037984711	LBFBBHJSBWGGQJ-INIZCTEOSA-N	320.393	0.520	0	40	DCAB	
Cc1cc(N2CCN(CC3(O)CCC3)CC2)nc(N(C)C)n1	2087122259	ZYLPETHXCFAZFN-UHFFFAOYSA-N	305.426	0.888	0	40	DCAB	
COc1cc(N2CCC[C@@H](NS(=O)(=O)C3CC3)C2)ncn1	2086884652	CQUBVYGEHJUNAS-SNVBAGLBSA-N	312.395	0.536	0	40	DCAB	
Cn1cc(C(=O)NC[C@](C)(O)c2ccc3c(c2)OCO3)nn1	206704024	GIIWWWJDYTWFGR-AWEZNQCLSA-N	304.306	0.181	0	40	DCAB	
O=S(=O)(NCc1nc(C2CCOCC2)no1)N1CCCC1	585149441	SLDSLQRLIAFCAC-UHFFFAOYSA-N	316.383	0.394	0	40	DCAB	
COC(=O)[C@H](C)n1cnc2c(nnn2-c2ccc(F)cc2)c1=O	4139902	COGMDMLFCUMLNF-QMMMGPOBSA-N	317.280	0.850	0	40	DCAB	
COC(=O)C(C)(C)NC(=O)c1ccc(S(=O)(=O)N(C)C)o1	40086895	QIWSRUUJVVKLJH-UHFFFAOYSA-N	318.351	0.211	0	40	DCAB	
O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1nccs1	100788052	OHAMBZMZSMOFBZ-MPKXCIJOSA-N	303.343	0.889	0	40	DCAB	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](NC(=O)Cn1ccc(=O)[nH]c1=O)C2	101500803	XTIWHEFXUKDUFS-USBNGQNGSA-N	305.378	0.868	0	40	DCAB	
COC(=O)c1cnc(Cl)c(S(=O)(=O)N2CCOCC2)c1	32628397	UEWKLVJLHRGJCH-UHFFFAOYSA-N	320.754	0.543	0	40	DCAB	in-vitro
COCCN1CCN(CC(=O)NCc2ccccc2F)CC1	22912465	YAJLQTJZGLPIHS-UHFFFAOYSA-N	309.385	0.706	0	40	DCAB	
Cc1ccc(OCCN(C)C(=O)C[C@@H]2NC(=O)NC2=O)cc1	42815708	LWRJTKFXSFSVJK-LBPRGKRZSA-N	305.334	0.430	0	40	DCAB	
CS(=O)(=O)N1CCCN(C(=O)c2cccnc2S)CC1	24780697	WIEOEJIKPBPGPH-UHFFFAOYSA-N	315.420	0.478	0	40	DCAB	
CN1C(=O)CC[C@H](C(=O)OCC(=O)C2CC2)[C@H]1c1cnn(C)c1	78813948	HNRGEOIFTNXETC-SWLSCSKDSA-N	319.361	0.852	0	40	DCAB	
CNC(=O)c1cc(S(=O)(=O)NC(C)(C)CO)c(C)s1	6680046	IDPAZKHYRMKCIN-UHFFFAOYSA-N	306.409	0.465	0	40	DCAB	
NS(=O)(=O)c1cc(C(=O)O[C@@H]2CCOC2=O)ccc1Cl	7161392	ZUEZJJIFGDNXJK-MRVPVSSYSA-N	319.722	0.460	0	40	DCAB	
CC[C@@]1(c2ccc(OC)c(OC)c2)NC(=O)N(CC(=O)O)C1=O	57842208	RBDYSGSIXDYPMX-HNNXBMFYSA-N	322.317	0.946	0	40	DCAB	
CN(C)C(=O)Cc1ccccc1NCC(=O)NC(=O)NC1CC1	58136752	NTXSLKQLULRAGO-UHFFFAOYSA-N	318.377	0.717	0	40	DCAB	
COCCN(CC(N)=O)S(=O)(=O)c1ccc(Cl)cc1	58175238	XPDYBEABDNLADW-UHFFFAOYSA-N	306.771	0.462	0	40	DCAB	
O=C(CN1CCC(C(=O)NCCO)CC1)NCc1ccccc1	58292596	WQSBMZLWEMQMFX-UHFFFAOYSA-N	319.405	0.123	0	40	DCAB	
C[C@H](C(=O)N1CCC(CN2CCOCC2)CC1)n1cncn1	44953616	DLQFHUKFCSAQOU-CYBMUJFWSA-N	307.398	0.410	0	40	DCAB	
O=C(COCCOc1ccccc1)NCC(=O)N1CCCC1	44939621	NWIFIOARNUUOTQ-UHFFFAOYSA-N	306.362	0.821	0	40	DCAB	
O=C(CN1CCN(C(=O)Cc2cccs2)CC1)NC1CC1	36386298	UZMBRHWABJMTDU-UHFFFAOYSA-N	307.419	0.713	0	40	DCAB	
COc1ccc(C(=O)N2CCC[C@H](NS(C)(=O)=O)C2)cc1	29207808	AMYZVPXQRLPKBM-LBPRGKRZSA-N	312.391	0.849	0	40	DCAB	
COc1ccccc1NC(=O)C[C@@H](C(=O)O)N1CCNCC1	22792375	ZENNTIMRVJGGRA-LBPRGKRZSA-N	307.350	0.382	0	40	DCAB	
CNC(=O)CN1CCC(NC(=O)N(C)Cc2ccco2)CC1	46869150	MRCGJJSNSGUHME-UHFFFAOYSA-N	308.382	0.631	0	40	DCAB	
CN1CCN([C@H](CC(=O)Nc2cccc(F)c2)C(=O)O)CC1	22585082	YKDJHFXSCZEDAB-CYBMUJFWSA-N	309.341	0.855	0	40	DCAB	
COc1ccc(-n2c(=O)[nH]c(-[n+]3ccccc3)c(C=O)c2=O)cc1	9358583	YZZHFRAXMNNDPU-UHFFFAOYSA-O	324.316	0.624	0	40	DCAB	
CN(C(=O)[C@H]1CCCC[C@H]1C(=O)O)[C@@H]1CCS(=O)(=O)C1	5576385	YKGNFQSXCHNISB-OUAUKWLOSA-N	303.380	0.523	0	40	DCAB	
O=S(=O)(c1cccc(CNC2=NCCN2)c1)N1CCCCC1	66246315	JEANSZFGVCMJJP-UHFFFAOYSA-N	322.434	0.910	0	40	DCAB	
Cc1cc(C(=O)NCC(=O)N2C[C@@H](C(N)=O)CC[C@@H]2C)c(C)o1	68096378	ATRCZLZFHITEHB-CABZTGNLSA-N	321.377	0.739	0	40	DCAB	
CC(=O)c1cccc(NC(=O)CN2C[C@@H](C)O[C@@H](C(N)=O)C2)c1	83996128	JWPZZIJDLLXRLM-QMTHXVAHSA-N	319.361	0.402	0	40	DCAB	
CC(=O)NCCNC(=O)CN1CCC[C@H]1Cn1nc(C)cc1C	70003735	UDTNPPAKJLWTIG-HNNXBMFYSA-N	321.425	0.217	0	40	DCAB	
CC(C)N1C[C@H](NC(=O)N[C@@H](C)C(=O)NC(C)(C)C)CC1=O	72293228	LYJJMYBNRKQTCC-WDEREUQCSA-N	312.414	0.598	0	40	DCAB	
O=C(O)CCCNC(=O)Cn1c(O)nc2ccccc2c1=O	8914647	XZGHYCPBFPQAAI-UHFFFAOYSA-N	305.290	0.083	0	40	DCAB	
Cc1cc([C@@](C)(O)CNS(=O)(=O)c2cn(C)cn2)c(C)o1	89580384	LZLZYYWIVBMWDY-ZDUSSCGKSA-N	313.379	0.816	0	40	DCAB	
COC[C@@H](NCc1cnc(N2CCN(C)CC2)nc1)C(C)C	89791402	JMVITQDTCCNBGJ-OAHLLOKOSA-N	307.442	0.989	0	40	DCAB	
CC(=O)N1CCN(C(=O)NC[C@@H](c2ccco2)N(C)C)CC1	89954493	BTKHSJKPSPBRDQ-ZDUSSCGKSA-N	308.382	0.756	0	40	DCAB	
Cc1ccc(C[C@@H](CNS(=O)(=O)c2cnc[nH]2)C(=O)O)cc1	547566164	VCYUKEIQQRJUJR-LBPRGKRZSA-N	323.374	0.940	0	40	DCAB	
COc1ccc(NC(=O)N2CCC[C@H](n3ccnn3)C2)nn1	564887171	DAHGVVHRBYWMHY-JTQLQIEISA-N	303.326	0.946	0	40	DCAB	
Cc1ccccc1[C@H]1C[C@@H](O)[C@@H](O)[C@@H]1NC(=O)c1ccno1	72321757	QZHMYGYRIFPLQI-QHSBEEBCSA-N	302.330	0.991	0	40	DCAB	biogenic,in-vitro
CC(C)Cc1noc(C2CCN(C(=O)Cn3cnnn3)CC2)n1	40714715	YNYHLPPMOYLKSI-UHFFFAOYSA-N	319.369	0.661	0	40	DCAB	
CNC(=O)CN1CCCC12CCN(Cc1cc(C)nn1C)CC2	96090107	QDNALJQIALVVRF-UHFFFAOYSA-N	319.453	0.905	0	40	DCAB	
O=C(c1ccc[nH]1)N1CCc2nnc(CN3CCCC3)n2CC1	96084958	ARRZTFPFASNLLX-UHFFFAOYSA-N	314.393	0.901	0	40	DCAB	
CCCCS(=O)(=O)NC[C@@H]1COCc2c(C)nnn2C1	96199372	DXPCLOBICKBCDU-NSHDSACASA-N	302.400	0.452	0	40	DCAB	
Cn1cc(-c2nnn3c2CO[C@@H](CNCc2ccco2)C3)cn1	96061004	VGXCPMCCOGLPOX-ZDUSSCGKSA-N	314.349	0.960	0	40	DCAB	
CN1CCN(C(=O)[C@@H]2C[C@@H]3[C@@H](CCN3Cc3ccco3)O2)CC1	96110708	QRINQELWUBXTAP-OAGGEKHMSA-N	319.405	0.785	0	40	DCAB	
NCC(=O)N1CCC(c2ccnc(Nc3ncccn3)n2)CC1	257243378	IGQWZZZTQWWTFY-UHFFFAOYSA-N	313.365	0.675	0	40	DCAB	
O=C1CO[C@@H]2CCN(Cc3ccc(OCCO)cc3)C[C@@H]2N1	257335044	YIMDGALNGIIRTO-LSDHHAIUSA-N	306.362	0.147	0	40	DCAB	
CN(C)S(=O)(=O)N1CC[C@H](c2ncn3ccsc23)C1	257260152	LBMSFRDSTYBRJF-VIFPVBQESA-N	300.409	0.992	0	40	DCAB	
CC(=O)N1CCN(C)C[C@@H]1C(=O)NCCOc1ccccc1	257223062	DVTAUFMKKULBRF-OAHLLOKOSA-N	305.378	0.344	0	40	DCAB	
CC(C)c1nnc(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@@H]32)s1	575421081	GKVOXGDSCWBOGI-RQJHMYQMSA-N	318.449	0.522	0	40	DCAB	
C[C@@H]1C[C@@H]1C(=O)N1Cc2ccnn2[C@@H](C(=O)N2CCCCO2)C1	575406252	YOMKEMQZHAQWKA-KWCYVHTRSA-N	318.377	0.976	0	40	DCAB	
COc1ccc(S(=O)(=O)N[C@@H]2C=CS(=O)(=O)C2)cc1	575426746	ZEVJHJJQWSEEFM-SECBINFHSA-N	303.361	0.284	0	40	DCAB	
CN(C)CCN1CCN(C(=O)Cn2nnc3ccccc32)CC1	55198551	LVQBBRBVHVIZJV-UHFFFAOYSA-N	316.409	0.137	0	40	DCAB	
Cn1nc(C(C)(C)C)cc1C(=O)N1CCc2c(nc[nH]c2=O)C1	12155769	RPJBGJUJNZEYKN-UHFFFAOYSA-N	315.377	0.999	0	40	DCAB	
CONC(=O)CCNS(=O)(=O)c1c(C)cc(C)cc1C	25825479	XYTKWBOYWTXZNW-UHFFFAOYSA-N	300.380	0.958	0	40	DCAB	
CCn1nccc1C(=O)N1CCO[C@]2(CCCCN(C)C2=O)C1	2037985077	XDHJMNVTSHMADF-MRXNPFEDSA-N	320.393	0.757	0	40	DCAB	
COc1ccc(C(=O)NCCn2ncccc2=O)c(OC)c1	11856272	IVSFBOZVYAETQS-UHFFFAOYSA-N	303.318	0.691	0	40	DCAB	
CN(C)c1cc(C(=O)N2CCN(c3ncccn3)CC2)ccn1	40535345	JRPBDEYFNTZBOO-UHFFFAOYSA-N	312.377	0.900	0	40	DCAB	
COc1nc(N)nc(N)c1NS(=O)(=O)c1ccc(C)cc1	339412	XVRZEMUICFTCFV-UHFFFAOYSA-N	309.351	0.759	0	40	DCAB	
COc1ccc(CCNC(=O)CN2CCOCC2)cc1OC	21822368	IZLFCJRXCNCDJR-UHFFFAOYSA-N	308.378	0.695	0	40	DCAB	
CCCN(CCO)CC(=O)NC[C@H]1CN(CC(C)C)CCO1	53094427	KUPGNWGSYQEXJG-HNNXBMFYSA-N	315.458	0.164	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N(C)Cc1ccccc1	423263	ZKTWPMMPOMDWCX-UHFFFAOYSA-N	309.347	0.192	0	40	DCAB	
CCOC(=O)NC(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O	3459959	FNSRQUGCTROHSZ-HNNXBMFYSA-N	319.317	0.726	0	40	DCAB	
COC(=O)C1=NN[C@]2(C)C(=O)N(c3ccc(C)c(C)c3)C(=O)[C@H]12	4104475	YBIPHAVVFCMZLI-ZBEGNZNMSA-N	315.329	0.684	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCc2ccncc2)cc1C(N)=O	4935290	LHJZFMKCBJLJGF-UHFFFAOYSA-N	305.359	0.967	0	40	DCAB	
COc1ccc(-n2ccn3c(CCC(=O)O)nnc3c2=O)cc1	6817596	DMPFXDQCEUEYHT-UHFFFAOYSA-N	314.301	0.906	0	40	DCAB	in-vitro
C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CCC(N)=O)C1=O	7206493	BQWBBLDNCIBXAV-CQSZACIVSA-N	305.290	0.058	0	40	DCAB	
C[C@H](Sc1nnnn1C1CCCC1)C(=O)N1CCNC1=O	8230861	LBKIZWOLALATPH-QMMMGPOBSA-N	310.383	0.821	0	40	DCAB	
CNC(=O)CNC(=O)CSc1nnc(NC2CC2)s1	8249535	VUSBEEQOFRBPID-UHFFFAOYSA-N	301.397	0.067	0	40	DCAB	
CCCS(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1	8394122	FWDSQERBHJCKIL-UHFFFAOYSA-N	306.409	0.206	0	40	DCAB	
Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)NCCN(C)C	10213723	SERXAXYCQWILIZ-UHFFFAOYSA-N	313.423	0.537	0	40	DCAB	
COc1ccc(CCNC(=O)c2ccc(=O)n(C)n2)cc1OC	12169703	HBJLLPUTRZFBJD-UHFFFAOYSA-N	317.345	0.770	0	40	DCAB	
O=S1(=O)C[C@@H](NC2CCN(Cc3ccccc3)CC2)[C@@H](O)C1	13732928	ADFGMMYADXUAPZ-CVEARBPZSA-N	324.446	0.399	0	40	DCAB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)NC(C)(C)CO)cc1	17043624	DYSLPAAKEYCEPL-UHFFFAOYSA-N	314.407	0.503	0	40	DCAB	
CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2	17173077	ANJZLJIAEZIZAG-UHFFFAOYSA-N	320.378	0.551	0	40	DCAB	
CCOC(=O)C1=NN[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12	18202673	QQXQXQPYWRSPSW-MNOVXSKESA-N	301.302	0.375	0	40	DCAB	
CC(C)C(=O)N1CC[C@@H](c2nn(CCN)c3nccnc23)C1	19085127	GASQKCDFSSXBCK-LLVKDONJSA-N	302.382	0.757	0	40	DCAB	
Cn1c(=O)[nH]c(O)c([C@@H]2NCCc3c2[nH]c2ccccc32)c1=O	20412348	WXNNBDUPPXJWHN-ZDUSSCGKSA-N	312.329	0.496	0	40	DCAB	biogenic
CCCCN(C)CCNC(=O)c1c(O)nc2sccn2c1=O	20571900	CALLSRSXIVZPJU-UHFFFAOYSA-N	324.406	0.923	0	40	DCAB	
CNC(=O)CSc1nnc(N2CCN(C(C)=O)CC2)s1	23141692	LGEBHZBUISAXBZ-UHFFFAOYSA-N	315.424	0.045	0	40	DCAB	
Cc1cc(C)n2ncc(C(=O)NCc3nnc4n3CCC4)c2n1	24444456	FPLBIJJVVNTNEU-UHFFFAOYSA-N	311.349	0.814	0	40	DCAB	
C[C@@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)n1cccn1	28193801	BYQMFNNQCRIAPR-NSHDSACASA-N	322.390	0.450	0	40	DCAB	
COC(=O)C[C@@H]1C(=O)NCCN1C(=O)c1cc2ccccc2o1	31649177	MBIGDVMQIAJZKL-LLVKDONJSA-N	316.313	0.937	0	40	DCAB	
CN1C(=O)[C@H]2[C@H](C1=O)C1(O)c3ccccc3C2(N)c2ccccc21	31818623	ZXBWBJZXTCWRKI-QAQJPARQSA-N	320.348	0.683	0	40	DCAB	
CCCn1cnc2c1c(=O)n(CCCC[C@@H](C)O)c(=O)n2C	34045664	CERFGCPAKWKZEK-LLVKDONJSA-N	308.382	0.858	0	40	DCAB	in-vitro
O=C(NC[C@@H]1CCCO1)[C@@H](Cc1ccccc1)n1cnnn1	40480620	VZORCFVLTOVOQC-UONOGXRCSA-N	301.350	0.752	0	40	DCAB	
CC(C)[C@@H](CNC(=O)N(C)Cc1cnn(C)c1)N1CCOCC1	44910193	IHPMEXZFQRPZQV-OAHLLOKOSA-N	323.441	0.918	0	40	DCAB	
Cc1noc(CS(=O)(=O)CC(=O)N2CCc3ccccc32)n1	44938330	PXGBQPLXZHYJIN-UHFFFAOYSA-N	321.358	0.882	0	40	DCAB	
CN(CC(=O)N[C@H](Cc1ccccc1)C(N)=O)c1cnccn1	58193488	BIMMVWSQXYZPNA-CYBMUJFWSA-N	313.361	0.126	0	40	DCAB	
O=c1[nH]nc2c(N3CCC[C@H](NC4CCOCC4)C3)nccn12	67350061	WFEHULUXFTVUOD-LBPRGKRZSA-N	318.381	0.155	0	40	DCAB	
CC[C@H](N[C@H]1CCc2ncnn2C1)C(=O)Nc1cc(C)on1	69592231	OMQRWWYFBRDUAB-QWRGUYRKSA-N	304.354	0.896	0	40	DCAB	
CCOCCN1CCN([C@H](C)C(=O)NCC(F)(F)F)CC1	69844785	VFPCFBHBPLHMQV-LLVKDONJSA-N	311.348	0.708	0	40	DCAB	
COCCN1CCN(CC(=O)NCc2sccc2C)CC1	69952029	YGEHTRLOXBMGFG-UHFFFAOYSA-N	311.451	0.937	0	40	DCAB	
CS(=O)(=O)N1CC(C(=O)Nc2cccc3nsnc23)C1	70817008	BPFMHAZSITWNNZ-UHFFFAOYSA-N	312.376	0.521	0	40	DCAB	
O=C(Cn1nc2c(cc1=O)CCCCC2)NC[C@@H]1CCCO1	71282829	GIZBJIDWCVHCJK-ZDUSSCGKSA-N	305.378	0.807	0	40	DCAB	
O=C(C1CCN(c2ncccn2)CC1)N1CCCn2ncnc21	71839403	NWINMOJPXGYQDZ-UHFFFAOYSA-N	313.365	0.721	0	40	DCAB	
COCCN1CC[C@H](NC(=O)C(=O)Nc2cccc(C)c2)C1	71920362	ZMVXJITVWZGGBJ-AWEZNQCLSA-N	305.378	0.770	0	40	DCAB	
CCCC[C@H](N[C@H]1CCN(S(C)(=O)=O)C[C@@H]1C)C(N)=O	72300490	VGRSHNWZTTVZIG-SRVKXCTJSA-N	305.444	0.290	0	40	DCAB	
CCn1ccnc1CN[C@@H]1CCN(S(C)(=O)=O)C[C@@H]1C	72300542	WYTLUMXEHPGCAE-NWDGAFQWSA-N	300.428	0.663	0	40	DCAB	
O=c1cc(CO)oc(CN2CCN(C3CCOCC3)CC2)c1O	79481564	UUSYKRVUNDBDHF-UHFFFAOYSA-N	324.377	0.134	0	40	DCAB	
CC[C@@H](CCNC(=O)[C@@]1(O)CCSC1)N1CCCC1=O	95451723	VLRJDPYFYABDJO-SMDDNHRTSA-N	300.424	0.762	0	40	DCAB	
O=C(O)[C@@H]1CCCN(C(=O)[C@H]2CCCN(C(=O)C3CC3)C2)C1	95949207	GCSRRHHONNPVLO-QWHCGFSZSA-N	308.378	0.958	0	40	DCAB	
COCCn1cc2c(n1)[C@H](CNC(=O)c1cc(C)on1)OCC2	96044315	GZOKXXMHQRRYBK-ZDUSSCGKSA-N	320.349	0.870	0	40	DCAB	
CN(C)C[C@H]1CCC[C@]2(CCN(S(=O)(=O)N(C)C)C2)O1	96208511	LBLSBDVRVOKOHS-CHWSQXEVSA-N	305.444	0.368	0	40	DCAB	
Cn1cc(C(=O)NC[C@@H](c2ccco2)N2CCSCC2)nn1	240002191	POKYTCCHLHBRQV-LBPRGKRZSA-N	321.406	0.928	0	40	DCAB	
O=C(CCn1ccnn1)NS(=O)(=O)N1CCCCCCC1	252488846	JAHPLTKMOURFBK-UHFFFAOYSA-N	315.399	0.295	0	40	DCAB	
CNC(=O)c1cccc([C@@H]2CNCCN2Cc2cncn2C)c1	257254352	KCRSPKOSVBDPML-INIZCTEOSA-N	313.405	0.926	0	40	DCAB	
CCOc1cccc(N2CCN(C[C@](C)(O)C(C)=O)CC2)n1	331297628	DAHXKKLIXXRGDT-INIZCTEOSA-N	307.394	0.942	0	40	DCAB	
O=C1N[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1nc2ccccc2[nH]1	575423868	SETZMCQDFLWRFE-MNOVXSKESA-N	306.347	0.254	0	40	DCAB	
O=C([C@@H]1CCCCO1)N1C[C@@H]2CN(c3ncccn3)C[C@H]2C1	1888835089	OGKZLXNHJDROBL-MCIONIFRSA-N	302.378	0.940	0	40	DCAB	
CN(CC1CN(c2nc(C3CC3)ns2)C1)S(C)(=O)=O	1888850328	QAROJPNWMLOVEC-UHFFFAOYSA-N	302.425	0.743	0	40	DCAB	
CC(C)c1noc(CN2CC(Oc3ccnc(C(N)=O)c3)C2)n1	1889108582	XQTPEUZQYCJGIM-UHFFFAOYSA-N	317.349	0.950	0	40	DCAB	
CCN=c1ccnc(N2CCN(Cc3nc(C)no3)CC2)[nH]1	2087126989	HNBRWUVVECUNJU-UHFFFAOYSA-N	303.370	0.344	0	40	DCAB	
O=C(Nc1ccncc1)C1CCN(c2ccc3nnnn3n2)CC1	25600166	OBBJCKZXTHFXGC-UHFFFAOYSA-N	324.348	0.769	0	40	DCAB	
Nc1c(C(=O)N2CCOCC2)nnn1-c1ccc(Cl)cc1	4984413	IPBVQOQDMXSDOE-UHFFFAOYSA-N	307.741	0.975	0	40	DCAB	
COc1ccccc1[C@@H](C)NC(=O)CC[C@H]1NC(=O)NC1=O	10031298	DCWSSLXYXCCZCW-MWLCHTKSSA-N	305.334	0.861	0	40	DCAB	
CN(C)S(=O)(=O)N1CCC[C@@H]1c1nnc2n1CCCCC2	45744024	YGSSXLFQHMRCOP-LLVKDONJSA-N	313.427	0.948	0	40	DCAB	
CC(C)c1noc(CCCC(=O)NCCN2CCN(C)CC2)n1	46744495	DXCDAFSIMMTNAH-UHFFFAOYSA-N	323.441	0.879	0	40	DCAB	
C[C@H](NC(=O)NC[C@@H]1CN(Cc2ccccc2)CCO1)C(N)=O	48235268	FWWNKJHHOXWTPQ-GXTWGEPZSA-N	320.393	0.060	0	40	DCAB	
O=C(CN1C(=O)N[C@]2(CCSC2)C1=O)NCc1ccccc1	3343894	HWFUJODZTCLNCE-HNNXBMFYSA-N	319.386	0.730	0	40	DCAB	
CS(=O)(=O)NC[C@@H]1CCCN(c2ncnc3[nH]ncc23)C1	48325410	WSTQTLBUUGXZMR-VIFPVBQESA-N	310.383	0.119	0	40	DCAB	
C[C@]1(NC(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@H]2C3)CCS(=O)(=O)C1	100838743	YEHHJPKSHIPXOT-JVWRJRKNSA-N	313.375	0.203	0	40	DCAB	
CC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2OCC(=O)O)O1	4028020	PQJQDUMTNKVEQJ-DVYMNCLGSA-N	318.322	0.484	0	40	DCAB	biogenic
NC(=O)Cn1cc(NC(=O)NC[C@H]2Cc3ccccc3O2)cn1	65429313	CZCUTDGHLSSLAX-GFCCVEGCSA-N	315.333	0.494	0	40	DCAB	
Cc1cccc(C)c1-n1nnnc1CN1CC[C@H](C(N)=O)C1	65516241	FVLONOGLQVWCMY-LBPRGKRZSA-N	300.366	0.586	0	40	DCAB	
O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCN(CC3CC3)C[C@H]12	14752564	NIQDAYVWVPVRKH-JKSUJKDBSA-N	313.401	0.650	0	40	DCAB	
O=C1CN(C(=O)COC(=O)[C@H]2C[C@@H]2c2ccccc2F)CCN1	71881749	JKSVVUXSAVAPIM-NEPJUHHUSA-N	320.320	0.431	0	40	DCAB	
CCCNC(=O)CN(C)C(=O)CNC(=O)c1ccc(C)s1	7736920	QWPNRYOWBWZTOU-UHFFFAOYSA-N	311.407	0.771	0	40	DCAB	
Cc1nccc(C(=O)N2CCC[C@@H](C(=O)N3CCOCC3)C2)n1	71816961	NVAKYWDNWGEGGO-CYBMUJFWSA-N	318.377	0.496	0	40	DCAB	
CS(=O)(=O)NCC(=O)N[C@H]1CCCN(C2CCCCC2)C1	68525194	OHQPNOGOFGALFZ-LBPRGKRZSA-N	317.455	0.449	0	40	DCAB	
CN1CCN(c2ccccc2CNS(=O)(=O)N(C)C)CC1	69631221	GKJSCDGZZOXBSN-UHFFFAOYSA-N	312.439	0.334	0	40	DCAB	
COc1ccccc1CC(C)(C)NC(=O)CNS(C)(=O)=O	69892636	DFSHIXKOIDREGN-UHFFFAOYSA-N	314.407	0.682	0	40	DCAB	
CC(=O)N1CCN(C(=O)CN2CCC[C@H]2c2cnn(C)c2)CC1	69971408	VSFIWJDRZYCGAX-HNNXBMFYSA-N	319.409	0.248	0	40	DCAB	
COC[C@@H](NC(=O)CCCNC(=O)c1ccccc1)C(=O)OC	95994591	JOJQFFCCHVTUOG-CYBMUJFWSA-N	322.361	0.501	0	40	DCAB	
O=C(Cc1c[nH]c2ncccc12)Nc1ccn([C@@H]2CCNC2)n1	548672936	SIDSNTTUHDEVKH-GFCCVEGCSA-N	310.361	1.475	0	40	DCAB	
CN1CCC(c2cnc(N3CCS(=O)(=O)CC3)cn2)CC1	72365510	ZTQJEDRSPCBQNR-UHFFFAOYSA-N	310.423	0.521	0	40	DCAB	
O=C(NC[C@H]1OC[C@@H](NCc2ccncc2)[C@@H]1O)C1CCCC1	77265352	ALFRDDFRXNHGPV-OAGGEKHMSA-N	319.405	0.606	0	40	DCAB	biogenic,in-vitro
Cc1cnc(NC(=O)C2CN(C(=O)c3cnccn3)C2)s1	70809139	HGZUITOSKMPIRU-UHFFFAOYSA-N	303.347	0.952	0	40	DCAB	
CNC(=O)CO[C@H]1CO[C@]2(CCCN(Cc3c[nH]cn3)C2)C1	96073548	OQFKRDPPUDGWME-UKRRQHHQSA-N	308.382	0.296	0	40	DCAB	
CN(C)C(=O)N[C@H]1CCO[C@]2(CCN(c3ncccn3)C2)C1	96208549	VNSJEOYEIHUEFI-SWLSCSKDSA-N	305.382	0.876	0	40	DCAB	
COCCN1CC[C@H]2O[C@@H](C(=O)NCc3cccnc3)CC[C@H]21	96065522	KUQGLJHNTFBLMQ-BZUAXINKSA-N	319.405	0.966	0	40	DCAB	
CNC(=O)[C@@]1(c2cnccn2)CCCN1C(=O)c1ccnn1C	257308641	TXMSWIOZBATIHH-HNNXBMFYSA-N	314.349	0.088	0	40	DCAB	
CC(=O)N1CCN(Cc2cnn(C)c2C)C[C@H](C(=O)N(C)C)C1	257283215	OXGCCCIRGNCIEC-HNNXBMFYSA-N	321.425	0.097	0	40	DCAB	
Cc1nccc([C@H]2CCCN(CC(=O)N3CCOCC3)C2)n1	257326644	WYAZNAJFHRYQTD-AWEZNQCLSA-N	304.394	0.823	0	40	DCAB	
CNC(=O)[C@H]1CN(C(=O)CCn2ccnc2C)CCN1C(C)C	257332790	XYQCQBRMMSFTEF-CQSZACIVSA-N	321.425	0.249	0	40	DCAB	
CC(C)CC(=O)N1Cc2ccnn2[C@@H](C(=O)N2CCOCC2)C1	575406634	ZLTIHIVYTJLCIN-CQSZACIVSA-N	320.393	0.671	0	40	DCAB	
CN1C[C@H](NC(=O)[C@H]2CCS(=O)(=O)C2)Cc2ccccc21	585141749	XLIBKZGPWVFLPR-QWHCGFSZSA-N	308.403	0.598	0	40	DCAB	
Cc1cc(CN2CCN(C(=O)NC[C@@H]3CCCO3)CC2)no1	53507178	VNDJIERXWNTJTE-AWEZNQCLSA-N	308.382	0.989	0	40	DCAB	
NC(=O)CN1CCN(c2ncnc3c2oc2ccccc23)CC1	73120262	ZYWNWOVBSJYLDV-UHFFFAOYSA-N	311.345	0.983	0	40	DCAB	
Cn1cc(CCC(=O)N2CCN([C@@H]3CCC[C@H]3O)CC2)cn1	78788836	XYNWXBFIHHGDJA-HUUCEWRRSA-N	306.410	0.410	0	40	DCAB	
CCN(CC)C(=O)[C@H]1C[C@@H](c2ccco2)NS(=O)(=O)N1C	12130099	PITIRHZUNBUZMW-WDEREUQCSA-N	315.395	0.728	0	40	DCAB	
CCOCC(=O)NC[C@H]1CN(c2ccc3c(c2)OCO3)C(=O)O1	9120840	KOAVXEJLZOPUML-NSHDSACASA-N	322.317	0.893	0	40	DCAB	
CCN1C[C@@]2(COCCN(C(=O)c3ccc(C)o3)C2)OCC1=O	2055784329	HYIJJWZWSJXINE-MRXNPFEDSA-N	322.361	0.678	0	40	DCAB	
O=C([C@@H]1CN(c2ncncc2F)CCO1)N1CCSCC1	2086856786	NFDBRZBMHUVMFE-NSHDSACASA-N	312.370	0.396	0	40	DCAB	
Cc1noc(CN(C)C2CN(c3ccc4nnc(C)n4n3)C2)n1	585606847	IBTVFZOFGGOCJS-UHFFFAOYSA-N	314.353	0.445	0	40	DCAB	
CN(C)c1nccc(N2CCN(CC3(O)CCCC3)CC2)n1	332412511	IVBVYMUNSMJFKG-UHFFFAOYSA-N	305.426	0.970	0	40	DCAB	
CN1CC[C@H](NS(=O)(=O)N2CCC[C@@H]2c2ccco2)C1=O	78880992	OJEXERYTHMIPRI-WDEREUQCSA-N	313.379	0.482	0	40	DCAB	
Cc1nnc(SCC(=O)NCCOc2nonc2C)s1	55393008	DBPNTRQFKCEOLC-UHFFFAOYSA-N	315.380	0.825	0	40	DCAB	
CC[C@@H](C)NC(=O)CNS(=O)(=O)c1ccc(OC)cc1	7070281	JPALFVRGERJJMN-SNVBAGLBSA-N	300.380	0.888	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2CCN(CCC(N)=O)CC2)cc1	25426745	HRFSBAJQIGWLQQ-UHFFFAOYSA-N	311.407	0.177	0	40	DCAB	
O=C1CCCCN1Cn1nnc2c(cnn2-c2ccccc2)c1=O	95460234	QFUXJDDQPRCZCJ-UHFFFAOYSA-N	324.344	0.947	0	40	DCAB	
CCOC(=O)[C@@H](C)N1CCN(CC(=O)Nc2cc(C)on2)CC1	58014206	IWDVRPYETBCKHS-GFCCVEGCSA-N	324.381	0.491	0	40	DCAB	
CC(C)C(=O)NCCNC(=O)Nc1ccc(F)c(C(N)=O)c1	44935796	JMNWIJXDGNXFMS-UHFFFAOYSA-N	310.329	0.818	0	40	DCAB	
C[C@@H](Nc1ccc2c(c1)NC(=O)CO2)C(=O)N1CCNC1=O	25694736	MZMRHVIRYNQXGL-MRVPVSSYSA-N	304.306	0.370	0	40	DCAB	
Cn1ccc(CN2CCN(C(=O)c3ccccn3)CC2)cc1=O	95951861	PPOOGJHZFLZWIX-UHFFFAOYSA-N	312.373	0.738	0	40	DCAB	
Cn1ccs/c1=N\C(=O)CN1C(=O)c2ccccc2C1=O	23656829	MZDMMGHODADPAE-PFONDFGASA-N	301.327	0.810	0	40	DCAB	
CCC[C@H](NC(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1)C(=O)O	36836901	UQMHCVVEGHPLDX-SFYZADRCSA-N	310.272	0.767	0	40	DCAB	
CN(C)C[C@H]1CO[C@]2(COCCN(Cc3cnn(C)c3)C2)C1	107738560	LJURODQWSGUGTF-GOEBONIOSA-N	308.426	0.589	0	40	DCAB	
Cc1nc(COc2ccccc2C(=O)N2CCNC(=O)C2)no1	48251244	DLQCMFSZGPKPLX-UHFFFAOYSA-N	316.317	0.529	0	40	DCAB	
O=C(COc1ccc(-n2cnnn2)cc1)NC[C@H]1CCCO1	27976028	OTKFBQIPPLNOHW-CYBMUJFWSA-N	303.322	0.336	0	40	DCAB	
CCONC(=O)c1cc(S(N)(=O)=O)ccc1Br	12975239	PDVUZHSZXQILLP-UHFFFAOYSA-N	323.168	0.778	0	40	DCAB	
Cc1ccc(N2C[C@H](C(=O)OCC(=O)NC(N)=O)CC2=O)cc1	6081632	XRCGDVIQROFWFR-SNVBAGLBSA-N	319.317	0.086	0	40	DCAB	
NC(=O)CN1CCC[C@@H](NC(=O)C2(c3ccccc3)CC2)C1	69697795	RRMHPAGFFOUVFA-CQSZACIVSA-N	301.390	0.784	0	40	DCAB	
COCc1cc(=O)[nH]c(N2CCN(C(=O)OC(C)(C)C)CC2)n1	72264963	MZQUFYBDSSTPCW-UHFFFAOYSA-N	324.381	0.973	0	40	DCAB	
CC(C)c1n[nH]c([C@H]2CN(C(=O)c3csnn3)CCO2)n1	89893541	GGBJUYUKRJAZTK-SECBINFHSA-N	308.367	0.993	0	40	DCAB	
COCCNC(=O)CCc1ccc(S(=O)(=O)N(C)C)cc1	28208299	OICPLOABVQYTSJ-UHFFFAOYSA-N	314.407	0.632	0	40	DCAB	
CNC(=O)c1cc(C)nc([C@]2(C)CCCN2S(C)(=O)=O)n1	72388373	AHBKCDDBHACFOK-ZDUSSCGKSA-N	312.395	0.415	0	40	DCAB	
Cc1cc(C(=O)N[C@H]2[C@H](O)[C@H](O)C[C@@H]2c2ccccc2)no1	72321727	UULVLZIFTWHHDO-NMFUWQPSSA-N	302.330	0.991	0	40	DCAB	biogenic,in-vitro
C[C@]1(C(N)=O)CN(C(=O)Cc2ccc3c(c2)CCC3)CCO1	72379799	LARAFGXTFNGUKI-QGZVFWFLSA-N	302.374	0.821	0	40	DCAB	
CCNC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)cs1	35784240	ZUYZSRBRFGCTAV-UHFFFAOYSA-N	317.436	0.434	0	40	DCAB	
O=C(O)[C@@H](CO)NCc1cnc(CCc2ccccc2)nc1	218766385	WCQAXPFXEURHDJ-CQSZACIVSA-N	301.346	0.797	0	40	DCAB	
O=C1OC[C@@]2(c3nn[nH]n3)COC[C@H](Cc3ccccc3)N12	329780350	JRYWYPXPFKAUBD-SMDDNHRTSA-N	301.306	0.489	0	40	DCAB	
CCOc1ccc(-c2cc(C(=O)O)c(=O)n(CC(N)=O)n2)cc1	225963041	XWUKMQCKUWLLAG-UHFFFAOYSA-N	317.301	0.493	0	40	DCAB	
CCc1ccccc1S(=O)(=O)NCCCCS(N)(=O)=O	292756935	IMWHJESCEUOEDU-UHFFFAOYSA-N	320.436	0.596	0	40	DCAB	
Cn1cc(CN2C[C@@H]3COC[C@]3(C(=O)N3CCCO3)C2)cn1	96110136	LUFJRZDDIFMESH-UKRRQHHQSA-N	306.366	0.032	0	40	DCAB	
Cc1cnc(C(=O)N2CC[C@]3(C[C@@H](n4cnnc4)CO3)C2)cn1	96219713	DMZSXIGNQUMDTK-DOMZBBRYSA-N	314.349	0.623	0	40	DCAB	
Cc1noc([C@H]2C[C@H]3OCC[C@H]3N(S(=O)(=O)C3CC3)C2)n1	96041227	NBNBGVOQZYJIAE-MVWJERBFSA-N	313.379	0.817	0	40	DCAB	
COCCN1C[C@H](NC(=O)c2nccn2C)[C@H]2OCCC[C@H]21	96186886	LCPYOENLTFGKLQ-YNEHKIRRSA-N	308.382	0.028	0	40	DCAB	
CN1C[C@@H](C(=O)N[C@H]2CC[C@H](Oc3cnccn3)CC2)CC1=O	240178581	ZBBPAONJDOIIKC-AVGNSLFASA-N	318.377	0.761	0	40	DCAB	
CC[C@]1(C(=O)OC)N[C@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@H]21	245230800	YZMXQGOFSZBNHR-ZVXAKGHKSA-N	306.318	0.477	0	40	DCAB	
COC(=O)[C@]1(C)CN(C(=O)N[C@@H]2CC[S@@](=O)C2)C[C@H]1C	252488102	IJMNFZZCBJMWCF-MNVUJTFXSA-N	302.396	0.348	0	40	DCAB	
O=C(/C=C/c1ccc(/C=C/C(=O)OCCO)cc1)OCCO	255189679	RJJFWANCHRRPEX-KQQUZDAGSA-N	306.314	0.784	0	40	DCAB	
CN(C[C@@]1(O)CCCN(c2cnccn2)C1)C(=O)c1ccon1	257339013	YZVWRHJHBKNOAQ-HNNXBMFYSA-N	317.349	0.568	0	40	DCAB	
CNC(=O)[C@H]1CN(C)CCN(C(=O)CCc2c(C)noc2C)C1	257278944	OEIKFSOBWWUJHF-ZDUSSCGKSA-N	322.409	0.360	0	40	DCAB	
O=C(C[C@@H]1C[C@H]2CN(C(=O)c3cc[nH]c3)C[C@H]2O1)NC1CC1	585109190	CPFXPNHNFCAOOT-FPMFFAJLSA-N	303.362	0.913	0	40	DCAB	
CNC(=O)C[C@@H]1CN(Cc2cc(C)nn2C)Cc2ccnn21	585112364	OWSGOMKQPPCZKY-CQSZACIVSA-N	302.382	0.618	0	40	DCAB	
C[C@@H](Nc1cccc(OCC(N)=O)c1)C(=O)NC(=O)NC1CC1	28356256	JWWHMNDCDPEOTE-SECBINFHSA-N	320.349	0.339	0	40	DCAB	
O=C([C@H]1COc2ccccc2O1)N1CC(Cn2cncn2)C1	952993439	WQVOCBGLLXXUCR-CQSZACIVSA-N	300.318	0.577	0	40	DCAB	
CCC[C@@H](c1nnnn1C[C@H]1CCCO1)N1CCN(C)CC1	19501881	HIYVFEYVXFJMEO-KGLIPLIRSA-N	308.430	0.941	0	40	DCAB	
O=C(c1cnn2c1OCCC2)N1CC[C@@H](Oc2cccnn2)C1	225417157	HTHZFAINNMEYFE-LLVKDONJSA-N	315.333	0.749	0	40	DCAB	
Cc1cc2nc(CNC(=O)c3ccn(C)c(=O)c3)cc(O)n2n1	19130105	OXCKXGPFMKFNTP-UHFFFAOYSA-N	313.317	0.372	0	40	DCAB	
Cc1nnc(SCC(=O)Nc2cc(C(C)C)no2)n(N)c1=O	6083019	AIZZNGCGGDYJSF-UHFFFAOYSA-N	324.366	0.503	0	40	DCAB	
CCc1ncnc(N2CCO[C@H](C(=O)N3CCOCC3)C2)c1F	1889108497	VPEIBCHSFJRPPC-LBPRGKRZSA-N	324.356	0.242	0	40	DCAB	
O=C(c1cnco1)N1CC[C@H]2C[C@@]21C(=O)NCc1cccnc1	2056223819	DPTBVPHFOFLUIN-LRDDRELGSA-N	312.329	0.991	0	40	DCAB	
CO[C@@H]1COC2(CCN(C(=O)CCS(C)(=O)=O)CC2)C1	1565549669	YWCNUYQZKBBIAB-NSHDSACASA-N	305.396	0.218	0	40	DCAB	
COCCNC(=O)[C@H]1C[C@@H]2[C@@H](CCN2C(=O)C2(F)CC2)O1	1565550626	CQXHAUGWSCDYTH-GMTAPVOTSA-N	300.330	0.010	0	40	DCAB	
CN(C)CCCNC(=O)c1c(O)c2ccccc2n(C)c1=O	100706989	MOEXVZKGYJOPBI-UHFFFAOYSA-N	303.362	0.926	0	40	DCAB	
CCOC(=O)c1ccoc1Cn1cnc2c(cnn2C)c1=O	24171938	JPFHQVKRHCFMLU-UHFFFAOYSA-N	302.290	0.948	0	40	DCAB	
CC[C@](C)(CNC(=O)Cn1ccccc1=O)N1CCOCC1	40089362	YEKIQKAYOWVLMY-MRXNPFEDSA-N	307.394	0.465	0	40	DCAB	
NS(=O)(=O)c1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)cc1	214410	MWRFKQKVOHOVAF-NEPJUHHUSA-N	324.358	0.940	0	40	DCAB	
C[C@H]1CN(C(=O)CCNc2ncnc3c2cnn3C)C[C@H](C)O1	52445202	ZZRXCECZQRXLSN-QWRGUYRKSA-N	318.381	0.801	0	40	DCAB	
NC(=O)[C@H]1CCN(C(=O)c2nc(N3CCCC3)ncc2Cl)C1	53895037	VYEFYHGCGYNHPU-VIFPVBQESA-N	323.784	0.678	0	40	DCAB	
O=C(NCCc1nnc2n1CCC2)c1ccc2c(c1)OCCO2	42502741	PGEJMAYICNEMAF-UHFFFAOYSA-N	314.345	0.968	0	40	DCAB	
Cc1cc(CN2CCN(C(=O)CCc3cnn(C)c3)CC2)no1	54818539	KUMLPYRHXAMNLC-UHFFFAOYSA-N	317.393	0.994	0	40	DCAB	
CC[C@@H](C)[C@H](NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(N)=O	4186356	WAEYXZUGCLXKFI-BBBLOLIVSA-N	301.387	0.916	0	40	DCAB	
O=C(O)[C@H]1[C@@H]2C=C[C@H](O2)[C@H]1C(=O)N1CCC2(CC1)OCCO2	102329428	OVXSTZJSRAFVMV-YFKTTZPYSA-N	309.318	0.006	0	40	DCAB	
Cn1ncc(C(=O)NC[C@@H]2CCS(=O)(=O)C2)c1-n1cccc1	44724122	BKHAMLYEQJTZIR-NSHDSACASA-N	322.390	0.375	0	40	DCAB	
CC(C)N1C[C@@H](C(=O)N2CCN(c3cnccn3)CC2)CC1=O	44913331	BQTUBAGXMLCMRI-ZDUSSCGKSA-N	317.393	0.382	0	40	DCAB	
O=C(c1cn2cccnc2n1)N1CCN([C@H]2CCC[C@H]2O)CC1	84614952	XJCVYLMUNAIRIB-UONOGXRCSA-N	315.377	0.401	0	40	DCAB	
CCN(C(=O)CN1CC[C@]2(C1)NC(=O)N(C(C)C)C2=O)C1CC1	84761087	HNHBELBCHHJCPF-MRXNPFEDSA-N	322.409	0.402	0	40	DCAB	
Cn1cc(NC(=O)c2cc(C(F)(F)F)n(C)n2)c(C(N)=O)n1	2774779	RKLATHGPRDLVDC-UHFFFAOYSA-N	316.243	0.524	0	40	DCAB	
CCO[C@H]1C[C@@H](O)C12CCN(c1nccn3cnnc13)CC2	95404358	RROWUFNPGAOMKT-NEPJUHHUSA-N	303.366	0.881	0	40	DCAB	
CN1CCN(CCCNC(=O)c2cn3ccccc3n2)CC1	48362126	COPSWEOEXPUOJP-UHFFFAOYSA-N	301.394	0.702	0	40	DCAB	
COc1ccccc1N1C[C@H](C(=O)N2CCOCC2)CC1=O	23680763	URAWLSYKKFSPDI-GFCCVEGCSA-N	304.346	0.907	0	40	DCAB	
CCCCN1C(=O)N=C(O)/C(=C(/C)NN2CCN(C)CC2)C1=O	9328084	GIMAIWWVYYEEPZ-VAWYXSNFSA-N	323.397	0.731	0	40	DCAB	
C[C@H](Sc1nnnn1C)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1	14245626	RUMDEFRWPFYLPN-LURJTMIESA-N	319.350	0.499	0	40	DCAB	
COc1cc(CNC(=O)c2cc(C)n[nH]2)ccc1OCC(N)=O	71818890	OHWDUNLSEOHNOJ-UHFFFAOYSA-N	318.333	0.521	0	40	DCAB	
CN(C)CCN1C[C@@H](C(=O)Nc2ccc3[nH]ncc3c2)CC1=O	81245292	FIGNIJVTRKKNDH-LBPRGKRZSA-N	315.377	0.912	0	40	DCAB	
NC(=O)[C@@H](CNC(=O)c1ccc(=O)[nH]c1)Cc1ccc(F)cc1	71841569	YSVNCKKEQOPFAV-GFCCVEGCSA-N	317.320	0.588	0	40	DCAB	
CC(C)OCCC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCCC1	69481970	GNBVQNGCAGYZLE-CHWSQXEVSA-N	318.439	0.179	0	40	DCAB	
CCS(=O)(=O)c1ccc(S(=O)(=O)N2CC[C@H](N)C2)cc1	95972677	XOYWKVNJIRPTFT-JTQLQIEISA-N	318.420	0.202	0	40	DCAB	
Cn1cccc1CN[C@H]1CCCN(CCN2CCOCC2)C1=O	97080707	KMZGIKARXOUKDI-INIZCTEOSA-N	320.437	0.438	0	40	DCAB	
CCNc1cc2c(nn1)CCN(C(=O)CN1CSCC1=O)C2	72279542	FKDPNIXOAQEOBY-UHFFFAOYSA-N	321.406	0.326	0	40	DCAB	
Cc1noc(CNC(=O)N2CCN(Cc3ccccn3)CC2)n1	97163464	RTNDZFMLDLGXEC-UHFFFAOYSA-N	316.365	0.800	0	40	DCAB	
C[C@@H]1CN(C(=O)[C@@H]2CCN(C)C(=O)C2)C[C@@H]1N1CCOCC1	72300423	KEJLBYXBBNYFPE-MCIONIFRSA-N	309.410	0.034	0	40	DCAB	
Cn1c(CNc2cc(Cl)ccc2C(N)=O)cc(=O)n(C)c1=O	75094690	NTLSZVWKLXBDCT-UHFFFAOYSA-N	322.752	0.448	0	40	DCAB	
CNC(=O)CN(C)C(=O)CCn1cnc2c(C)cccc2c1=O	89689040	QRDNTQXROHEJRT-UHFFFAOYSA-N	316.361	0.299	0	40	DCAB	
C[C@H](Oc1ccc(-n2cnnn2)cc1)C(=O)NC[C@@H]1CCCO1	27976236	MQDMIERWMDNWEP-FZMZJTMJSA-N	317.349	0.725	0	40	DCAB	
O=C(O)[C@@H](CNS(=O)(=O)c1ccoc1)Cc1cccnc1	551995863	VPCMCNLFZWQHEM-LLVKDONJSA-N	310.331	0.896	0	40	DCAB	
O=C(c1ccncc1)N1CC(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)C1	238949863	WUAPFXPKOPKOAA-KBPBESRZSA-N	311.341	0.857	0	40	DCAB	
O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCS(=O)(=O)C1	37430651	UUPVGQZOBSKDHA-RYUDHWBXSA-N	311.359	0.233	0	40	DCAB	
CN(C)C(=O)[C@@H]1CCO[C@@H]2CCN(c3ncc(F)cn3)C[C@@H]21	96043417	JXSKJCDYOYHASF-JHJVBQTASA-N	308.357	0.935	0	40	DCAB	
CCS(=O)(=O)NC[C@H]1OCCc2cn(CCOC)nc21	96044336	VMCJJWAMFGBKCL-LLVKDONJSA-N	303.384	0.083	0	40	DCAB	
O=C(C1CCOCC1)N1CCO[C@@H]2[C@H](Cn3cnnc3)CC[C@H]21	96082679	YCYCSAKJIIQMCM-RRFJBIMHSA-N	320.393	0.711	0	40	DCAB	
CNC(=O)C[C@H]1C[C@H]2CN(Cc3cccnc3OC)C[C@H]2O1	96220712	IWUFCLFOXCNNNX-BFHYXJOUSA-N	305.378	0.816	0	40	DCAB	
O=C(COc1ccc(F)cc1F)N[C@@H]1CCC[C@@H](O)[C@@H]1O	257234507	GTVATTQYWZEDPD-JTNHKYCSSA-N	301.289	0.734	0	40	DCAB	
COCCNC(=O)[C@@H]1CN(C(=O)[C@@H]2C[C@@H]2C)Cc2ccnn21	575403293	GXNHPKXGEDCPMM-UHTWSYAYSA-N	306.366	0.185	0	40	DCAB	
O=C(CCc1ccccc1)N1C[C@@H](O)[C@](O)(CNC2CC2)C1	585292172	XUWPPRBFULAWJJ-WBVHZDCISA-N	304.390	0.305	0	40	DCAB	
Cc1cc(NC(=O)CN2CCC[C@H]2Cn2cncn2)n(C)n1	69589583	XSWHYVGSJBORHP-LBPRGKRZSA-N	303.370	0.423	0	40	DCAB	
CSCC[C@](C)(O)CNC(=O)C(=O)NCC(F)(F)F	75157658	KSPDOMSCJTULSH-VIFPVBQESA-N	302.318	0.285	0	40	DCAB	
CC(=O)CC(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	5920458	JSVJEDYIDZVFBP-YPMHNXCESA-N	320.345	0.282	0	40	DCAB	
O=C(NC[C@H]1CN(C(=O)c2cocn2)CCCO1)c1cocn1	1019550619	WVEATCNBDSFBPR-JTQLQIEISA-N	320.305	0.324	0	40	DCAB	
CN1CCCC[C@]2(CN(C(=O)c3ccnn3C)CCO2)C1=O	2037978136	CQNBMWPHQUKNHF-HNNXBMFYSA-N	306.366	0.274	0	40	DCAB	
CCOCCC(=O)N1C[C@@H]2OCCN(CCCOC)[C@H]2C1	2056223492	OKWYNOUPOPDEGR-KBPBESRZSA-N	300.399	0.361	0	40	DCAB	
O=C(N1C[C@@H]2OCCN(Cc3cccnc3)[C@@H]2C1)C1(F)CC1	1565547125	NPQKZWMBBFJIER-KGLIPLIRSA-N	305.353	0.995	0	40	DCAB	
NC(=O)c1cc(N2CCN(CCO)CC2)nc2ccccc12	32828829	ZQUOPHIIXHIYKA-UHFFFAOYSA-N	300.362	0.448	0	40	DCAB	
NC(=O)N1CCC[C@H](C(=O)Nc2ccc(-n3cccn3)nc2)C1	32965957	WGLNUCPDYHRJOK-NSHDSACASA-N	314.349	0.997	0	40	DCAB	
CCCc1nc(SCC(=O)O)c2c(=O)n(C)c(=O)n(C)c2n1	4139010	WDSHYTDOZHDPLI-UHFFFAOYSA-N	324.362	0.156	0	40	DCAB	
CCc1ccc(-c2nnn(CC(=O)N3CCNC3=O)n2)cc1	7041320	XJGAGZUNGNPELY-UHFFFAOYSA-N	300.322	0.454	0	40	DCAB	
COC(=O)CN1C(=O)/C(=C/c2ccc(O)cc2)N(C)C1=S	8091434	HWXWJRKOILRAEX-XFFZJAGNSA-N	306.343	0.965	0	40	DCAB	
CCNC(=O)CNC(=O)[C@H](NC(=O)Cc1ccccc1)C(C)C	14201492	FPZUJTMFQPCUBT-MRXNPFEDSA-N	319.405	0.622	0	40	DCAB	
CC(=O)NCCCNS(=O)(=O)c1cccc2nsnc12	19080001	UBPZVTFOLJWKGS-UHFFFAOYSA-N	314.392	0.496	0	40	DCAB	
Cc1ncc(C(N)=O)c(CCNS(=O)(=O)c2ccccc2)n1	19697368	GDZBRVBRVUKQBH-UHFFFAOYSA-N	320.374	0.405	0	40	DCAB	
CCCn1c(=O)[nH]c(O)c([C@H]2NCCc3ccccc32)c1=O	20567685	YPBRTCKFSSBNMX-ZDUSSCGKSA-N	301.346	0.887	0	40	DCAB	
CN(Cc1cnn(C)c1)C(=O)c1cnc2n(c1=O)CCS2	24477606	KCMLXHLCLMUNAS-UHFFFAOYSA-N	305.363	0.355	0	40	DCAB	
C[C@@H](C(=O)O[C@H]1CCOC1=O)N1C(=O)c2ccccc2C1=O	24971072	HVURQZOQWCAZKW-KWQFWETISA-N	303.270	0.530	0	40	DCAB	
CCN(CC)S(=O)(=O)c1cccnc1N1CCN(C)CC1	31598018	HRVCPSAASJWJRP-UHFFFAOYSA-N	312.439	0.864	0	40	DCAB	
C[C@H](c1ccccc1F)N(C)C(=O)Cn1ccc(=O)n(C)c1=O	40514090	RNDSOFDVRPDCSM-LLVKDONJSA-N	319.336	0.906	0	40	DCAB	
COc1ncccc1NC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1	40541660	MNJYVBICMJFHPX-SNVBAGLBSA-N	313.379	0.700	0	40	DCAB	
O[C@@H](COCc1ccco1)CN1CCN(c2ncccn2)CC1	44866862	AIWYGMJQPQWPFT-CQSZACIVSA-N	318.377	0.769	0	40	DCAB	
C[C@@H]1C[C@@H](C)CN(CCNS(=O)(=O)c2cnn(C)c2)C1	44937500	CVRZDUOSQVUEBU-VXGBXAGGSA-N	300.428	0.676	0	40	DCAB	
NC(=O)CN1CCC(NC(=O)NCc2ccccc2F)CC1	45608023	HPTRMJIOIFWFBZ-UHFFFAOYSA-N	308.357	0.575	0	40	DCAB	
CC(C)C(=O)NCCNC(=O)Nc1ccccc1CC(N)=O	45725238	UQCLMAQWSJAIGK-UHFFFAOYSA-N	306.366	0.608	0	40	DCAB	
C[C@@H](CN1CCOCC1)NC(=O)c1ccc(-n2cnnn2)cc1	47152070	IFYLBCRSKMRTIE-LBPRGKRZSA-N	316.365	0.113	0	40	DCAB	
c1nc(NC[C@H]([C@@H]2CCOC2)N2CCOCC2)c2nc[nH]c2n1	47510566	UCCKPBDLGITFEN-VXGBXAGGSA-N	318.381	0.502	0	40	DCAB	
CC(C)(C)C(=O)N1CCC(C(=O)N2CCC[C@@H](C(N)=O)C2)CC1	47530766	MKOJMYGOWCNVMK-CYBMUJFWSA-N	323.437	0.995	0	40	DCAB	
CN(Cc1ccc2c(c1)OCCO2)C(=O)[C@@H]1CCC(=O)NC1	47721866	IYDPZDWUDLXMEH-GFCCVEGCSA-N	304.346	0.942	0	40	DCAB	
Cc1ccc(NS(=O)(=O)CCNS(C)(=O)=O)cc1F	49335165	PDRBFRGYQKAGCX-UHFFFAOYSA-N	310.372	0.425	0	40	DCAB	
CCN1CCC[C@@H](CNC(=O)c2nc3nccc(C)n3n2)C1	58275637	JOSYVRXIDHKEST-LBPRGKRZSA-N	302.382	0.894	0	40	DCAB	
Cc1nn(C)c(N(C)C)c1CNCCCN(C)S(C)(=O)=O	58416407	PVEBIAOEWBXNRJ-UHFFFAOYSA-N	317.459	0.166	0	40	DCAB	
CNc1snc(C)c1C(=O)NC1CCN(CC(N)=O)CC1	65429184	MDKZCUXRJHBYIZ-UHFFFAOYSA-N	311.411	0.173	0	40	DCAB	
CC[C@H](C)n1nccc1NC(=O)[C@H](C)N1CCN(CCO)CC1	66863412	ONBPVLPHZAIKGP-KBPBESRZSA-N	323.441	0.791	0	40	DCAB	
NC(=O)[C@@H](c1ccccc1)N1CCO[C@H](Cn2cccn2)C1	69414783	AHHQUFRTRAUACO-LSDHHAIUSA-N	300.362	0.811	0	40	DCAB	
c1ccc(-n2nnnc2CN2CCC[C@H]2Cn2cncn2)cc1	69601094	CSKAEMBBMGXSIF-AWEZNQCLSA-N	310.365	0.918	0	40	DCAB	
C[C@@H](O)CN1CCN(C(=O)[C@H]2CC(=O)N(C3CCCC3)C2)CC1	69899360	AWKBUITWWKKJDP-KGLIPLIRSA-N	323.437	0.303	0	40	DCAB	
Cc1cc(NC(=O)CN(C)CC2CCN(CCO)CC2)n(C)n1	69948984	YAMPRKLUUUZCQH-UHFFFAOYSA-N	323.441	0.303	0	40	DCAB	
CC[C@H](O)CN1CCN(C(=O)c2ccc(N(C)C)nn2)CC1	72269897	JZIIBWUZDBBJDW-LBPRGKRZSA-N	307.398	0.071	0	40	DCAB	
COc1ccc(N2C[C@H](C(=O)N(C)C[C@H](C)O)CC2=O)cc1	75092833	ZMQOVXQGXUDQAG-NWDGAFQWSA-N	306.362	0.887	0	40	DCAB	
C[C@@H](O)CN1CCN(C(=O)c2ccc(-n3cnnc3)cc2)CC1	75603008	FGCXYBIKLFJUKP-CYBMUJFWSA-N	315.377	0.406	0	40	DCAB	
CC[C@@H](CO)NC(=O)NCc1ccc(N2CCN(C)CC2)nc1	89943594	UPBNGEYCRWBXKP-AWEZNQCLSA-N	321.425	0.404	0	40	DCAB	
C[C@@H]1NCCC[C@@H]1NS(=O)(=O)c1ccc2c(c1)OCCO2	91496827	NJDQQIQXLPAJDM-JQWIXIFHSA-N	312.391	0.877	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)N1CCCC[C@@H]1c1cn[nH]c1	95452809	YBNVCADSSYOUMH-NWDGAFQWSA-N	312.395	0.833	0	40	DCAB	
Cn1cnc(S(=O)(=O)NC[C@]2(O)CCOc3ccccc32)c1	96026009	GVOYKOAXYVXOKF-CQSZACIVSA-N	323.374	0.369	0	40	DCAB	
CC(=O)N1CCN(Cc2ccco2)C[C@@]2(CC(=O)N(C)C2)C1	96036031	SOHQZAZXBMEKTL-INIZCTEOSA-N	305.378	0.792	0	40	DCAB	
CN(C)C(=O)COC[C@@H]1CC[C@H]2[C@H](CCN2c2ncccn2)O1	96186084	SWZDMRQLEAXOMX-IHRRRGAJSA-N	320.393	0.708	0	40	DCAB	
Cc1nnn2c1CO[C@@H](CNS(=O)(=O)c1cccs1)C2	96199157	SGUOKBCDORTAFL-VIFPVBQESA-N	314.392	0.525	0	40	DCAB	
Cn1cc(CN2C[C@H]3CN(Cc4ccncc4)C(=O)[C@H]3C2)cn1	96245143	RSOAFPZRQJUSDB-HOTGVXAUSA-N	311.389	0.906	0	40	DCAB	
O=C(CCO)N1CCO[C@@H]2C[C@@H](COc3ccccn3)C[C@H]21	96250544	LPCDDLOHFBWPQV-BFHYXJOUSA-N	306.362	0.849	0	40	DCAB	
CNC(=O)c1ncn2c1CN(C)S(=O)(=O)c1ccccc1-2	96266100	JEWVCUNQRYITKL-UHFFFAOYSA-N	306.347	0.366	0	40	DCAB	
CS(=O)(=O)[C@H](CO)[C@@H](O)c1ccc(Br)cc1	96521764	QQLPXBFKWTUGAI-ZJUUUORDSA-N	309.181	0.888	0	40	DCAB	
CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=C1/NC(=S)NC1=O	100149936	UFKNVXBWMBITCM-UEUZTHOGSA-N	300.343	0.914	0	40	DCAB	
Cn1cc(S(=O)(=O)N2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)cn1	106064409	DGFOHDWRHIYFNI-USWWRNFRSA-N	313.379	0.827	0	40	DCAB	
COCCN1CC2(CCN(C(=O)c3ccno3)CC2)CC1=O	108526725	HDHPPACRFHTPCV-UHFFFAOYSA-N	307.350	0.776	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1(CN)C(=O)O	218617838	RGJJSLSYXBYDMD-DMDPSCGWSA-N	301.339	0.756	0	40	DCAB	
CS(=O)(=O)Nc1ccc(Cc2ncc(C(=O)O)c(=O)[nH]2)cc1	226106006	WBCZNXADXCWDES-UHFFFAOYSA-N	323.330	0.430	0	40	DCAB	
CN(C)CCN1CCO[C@H]2CCN(C(=O)c3ccc[nH]3)CC[C@H]21	247964910	GHWSSYHBBSJLMA-CVEARBPZSA-N	320.437	0.882	0	40	DCAB	
CNC(=O)C[C@H]1CN(C(=O)c2cccc(C)n2)Cc2ccnn21	248054558	BRGODGFQTCHPAI-ZDUSSCGKSA-N	313.361	0.920	0	40	DCAB	
C[C@]12CCCN(C(=O)Cn3ccc(O)nc3=O)[C@H]1CCCCN2	257320204	VVTBBMPKPLFDIR-LRDDRELGSA-N	320.393	0.472	0	40	DCAB	
C[C@]1(C(=O)N2CCOCC2)CN(Cc2cscn2)CCO1	257328793	XHDKIWWXUSNDSI-CQSZACIVSA-N	311.407	0.593	0	40	DCAB	
Cc1ncoc1C(=O)N(C)C[C@]1(O)CCN(c2cnccn2)C1	257330672	XPKRUJUPXAMPHJ-OAHLLOKOSA-N	317.349	0.486	0	40	DCAB	
CC(=O)OC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cccnc3)C(=O)[C@@H]12	409294541	OWOFFIAHNYPOTM-OQMKEHIESA-N	314.297	0.458	0	40	DCAB	
OC[C@@H]1CCC2(CCOCC2)CN1C[C@H](O)Cn1cccn1	528635474	BLMSUEHWXFNKMO-GJZGRUSLSA-N	309.410	0.498	0	40	DCAB	
O=C1COc2cc(C(=O)NC[C@H]3CNCCCO3)ccc2N1	566213624	YSZYINUGUJLVDI-LLVKDONJSA-N	305.334	0.126	0	40	DCAB	
Cn1ccnc(N2CCN(c3cc4c(nn3)CCC4)CC2)c1=O	575605850	AQBADSIXAFVATK-UHFFFAOYSA-N	312.377	0.386	0	40	DCAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)Cn2ccnc2C(C)C)[C@@H]1O	585287086	SXYCYXLKXPIGHK-BZPMIXESSA-N	311.382	0.240	0	40	DCAB	
O=C(/C=C/c1cnc[nH]1)N[C@@H]1CCC[C@@H](n2ccnc2)[C@@H]1O	585291154	LRICOQGRWXBDDU-AILAAAALSA-N	301.350	0.890	0	40	DCAB	
CC(C)OC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C	497238	NFFMDRGUDGEQJR-UHFFFAOYSA-N	312.351	0.004	0	40	DCAB	
O=C(O)C[C@H](C(=O)OCCc1ccccc1)N1CCOCC1	2246387	YZZMAHSMRDHQDU-CQSZACIVSA-N	307.346	0.948	0	40	DCAB	
CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C(C)C)CC1	2395263	KOUZJQSLZYCGNY-UHFFFAOYSA-N	320.397	0.146	0	40	DCAB	
CN1CCCN(C(=O)CN2C(=O)c3ccccc3C2=O)CC1	3310166	UWKGHNSYCKDEGX-UHFFFAOYSA-N	301.346	0.447	0	40	DCAB	
C[C@H](NC(=O)[C@@H]1CS[C@H]2c3ccccc3C(=O)N21)C(=O)O	4084655	VFXAXQFWZWULTE-TXMMPKFLSA-N	306.343	0.846	0	40	DCAB	biogenic
NC(=O)CC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)O	4090721	DVJIJAYHBZALOJ-LBPRGKRZSA-N	303.318	0.545	0	40	DCAB	endogenous,in-man
COc1ccc([C@H]2NC(=S)NC(C)=C2C(N)=O)c(OC)c1	4574703	XRZAAOHGMCLOTO-GFCCVEGCSA-N	307.375	0.982	0	40	DCAB	
COc1ccc(O)c(C(=O)c2cnc3[nH]c(=O)[nH]c(=O)c3c2)c1	6084154	QCXNBEHCMJBNAJ-UHFFFAOYSA-N	313.269	0.557	0	40	DCAB	
Nc1nc(N)nc(CSc2nnnn2-c2ccc(O)cc2)n1	9377600	UYVMKNWWPCATFK-UHFFFAOYSA-N	317.338	0.010	0	40	DCAB	
CN(C)c1nc(N)nc(CSc2nnc3ccccn23)n1	12722575	WGTKFWSEKFPOMK-UHFFFAOYSA-N	302.367	0.855	0	40	DCAB	
COC(=O)[C@@H](C)NC(=O)c1ccc(=O)n(Cc2ccccc2)n1	12874533	RFCRXKHQOLBDFA-LLVKDONJSA-N	315.329	0.583	0	40	DCAB	
Cc1nnc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)s1	14715079	LEZSHFYHXHASGH-UHFFFAOYSA-N	309.351	0.650	0	40	DCAB	
CCCn1c(=O)[nH]c(O)c([C@@H]2NCCc3ccccc32)c1=O	20567684	YPBRTCKFSSBNMX-CYBMUJFWSA-N	301.346	0.887	0	40	DCAB	
CCCN1C[C@H](NC(=O)[C@H]2COc3ccccc3O2)CC1=O	20996165	UVWMZPAZONTGRL-BXUZGUMPSA-N	304.346	0.954	0	40	DCAB	
C[C@H]1CN(C(=O)CCn2nc(O)c3ccccc3c2=O)CCO1	29986669	HDTUFJONUYRVPL-NSHDSACASA-N	317.345	0.740	0	40	DCAB	
C[C@]1(C(=O)N[C@@H]2CCS(=O)(=O)C2)Oc2ccccc2N=C1O	36358862	IJNKAUBCJRJPMD-YMTOWFKASA-N	324.358	0.729	0	40	DCAB	
CC(C)COCCCNC(=O)C1CCN(S(C)(=O)=O)CC1	40485867	AKLXPOJZHQRNHY-UHFFFAOYSA-N	320.455	0.837	0	40	DCAB	
CN1N=C(C(=O)N[C@H]2CCCN(c3ncccn3)C2)CCC1=O	40553750	CYZPPWSXCCFBKA-NSHDSACASA-N	316.365	0.170	0	40	DCAB	
C[C@H](SCc1ccccc1)C(=O)NCCNS(C)(=O)=O	48544909	IQKVRPINQKVUCJ-NSHDSACASA-N	316.448	0.974	0	40	DCAB	
Cc1ccc(C(=O)N2CCN(C(=O)[C@@H]3CCCO3)CC2)n1C	54455446	GUAQOUPPPTXSIH-AWEZNQCLSA-N	305.378	0.797	0	40	DCAB	
CC(C)NC(=O)c1nnc2ccc(N3CCOCC3)cc2n1	57280147	YSCIURDRQBIRSI-UHFFFAOYSA-N	301.350	1.000	0	40	DCAB	
CN1CCN(C(=O)CN2CCN(Cc3ccccc3)CC2)CC1	60512646	MTZNJIBIHKMXQV-UHFFFAOYSA-N	316.449	0.578	0	40	DCAB	
COCCCS(=O)(=O)N1CCN(C(=O)C2CCCC2)CC1	65575324	LFCBLAWUQRWZGQ-UHFFFAOYSA-N	318.439	0.687	0	40	DCAB	
CS(=O)(=O)NC[C@H]1CCCCN1C(=O)NC[C@H]1CCOC1	65586893	QEKOYGPHBWSDPR-VXGBXAGGSA-N	319.427	0.136	0	40	DCAB	
Cc1ccccc1[C@H](NC(=O)NC(C(N)=O)C(N)=O)C(C)C	69960983	LTMPVCWAKNNNNU-LLVKDONJSA-N	306.366	0.331	0	40	DCAB	
CNS(=O)(=O)C[C@H]1CCCN1Cc1occc1C(=O)OC	75105064	JNLWCDOWIWOFDJ-SNVBAGLBSA-N	316.379	0.580	0	40	DCAB	
Cc1nc(Cl)cc(NC[C@](C)(O)CN2CCOCC2)n1	78343443	DNXCOZJSKCXPII-ZDUSSCGKSA-N	300.790	0.934	0	40	DCAB	
CCc1n[nH]c([C@H]2CN(CCCS(C)(=O)=O)CCO2)n1	89289837	FXKMUOHBPVYRCZ-SNVBAGLBSA-N	302.400	0.175	0	40	DCAB	
CS(=O)(=O)N[C@H]1CN(C(=O)c2ccnc(N)c2)C[C@@H]1C1CC1	91914781	KJPOOYCGJYEOJB-NEPJUHHUSA-N	324.406	0.064	0	40	DCAB	
CN(C)C(=O)COC[C@H]1CN(C2CCC2)Cc2ncn(C)c21	96044889	XIHNKYONCAVIIT-GFCCVEGCSA-N	306.410	0.977	0	40	DCAB	
CC(=O)N1CCCC2(CCN(C(=O)[C@H]3CCC(=O)N3)CC2)C1	96091751	RJCCGCYLGVIUMA-CYBMUJFWSA-N	307.394	0.516	0	40	DCAB	
COCCC(=O)N1Cc2ccnn2C[C@@H](c2nc(C)no2)C1	96188870	PYRZCISWJDWABE-NSHDSACASA-N	305.338	0.737	0	40	DCAB	
COC[C@H]1CN(C(=O)c2cnc(C)cn2)Cc2ncnn2C1	96189191	OPUFKRKAPXHKNS-NSHDSACASA-N	302.338	0.295	0	40	DCAB	
O=S(=O)(C1CC1)N1CCO[C@@H]2CN(CC3CC3)C[C@@H]2C1	96205893	TZOVGVYBLZEWKO-TZMCWYRMSA-N	300.424	0.521	0	40	DCAB	
CN(C)C(=O)N1CC[C@]2(CCC[C@H](CNS(C)(=O)=O)O2)C1	96207806	PCQPMSKWTQEJEU-DGCLKSJQSA-N	319.427	0.231	0	40	DCAB	
CCCCS(=O)(=O)N1C[C@H]2O[C@H](C[C@@H]2C(=O)N(C)C)C1	96252849	DPEIGAOUWHXPRA-GRYCIOLGSA-N	304.412	0.294	0	40	DCAB	
Cc1ccc(NC(=O)C(=O)NCCO)c(Br)c1	97074675	WGGVYNCPSUQQLA-UHFFFAOYSA-N	301.140	0.805	0	40	DCAB	
O=CN1CCN(c2c(NCc3cccc(F)c3)c(=O)c2=O)CC1	101704278	MKLQGHOWEFOERB-UHFFFAOYSA-N	317.320	0.312	0	40	DCAB	
C[C@H](O)CNc1c(N2CCN(c3ccccc3)CC2)c(=O)c1=O	102341148	NUTHQPDZLNWBTE-LBPRGKRZSA-N	315.373	0.402	0	40	DCAB	
CN(C[C@H]1CCCO1)C(=O)Cn1nnc(-c2ccccc2)n1	105598974	FBUHIOGVAISUMG-CYBMUJFWSA-N	301.350	0.978	0	40	DCAB	
O=C1NC[C@H](C(=O)NC[C@@H]2CCN(c3ccc(F)c(F)c3)C2)N1	107580479	UDEBEGXEHVLHES-TVQRCGJNSA-N	324.331	0.589	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)O)ccc1N1CCN(C)CC1	146941086	YKJBUDMCAOYYAY-UHFFFAOYSA-N	313.379	0.045	0	40	DCAB	
CNS(=O)(=O)c1ccc([C@@H](C)N[C@@H](C)C(=O)OC)cc1	181042720	PSBJUSMRMAQOQD-ZJUUUORDSA-N	300.380	0.807	0	40	DCAB	
CCOC(=O)[C@@]1(N)[C@@H](S(C)(=O)=O)[C@@H]1c1cccc(F)c1	218439908	BIINAQGFEZBBNM-GVXVVHGQSA-N	301.339	0.597	0	40	DCAB	
COc1nccnc1O[C@H]1CCN(C(=O)[C@H]2CCCN(C)C2)C1	225806647	JGHVOQVRXWSVPS-STQMWFEESA-N	320.393	0.807	0	40	DCAB	
CS(=O)(=O)N1CCC(c2nnc(C3CCNCC3)o2)CC1	257252971	JWYWGHYEDSIOFQ-UHFFFAOYSA-N	314.411	0.676	0	40	DCAB	
CCS(=O)(=O)N(C)C[C@@]1(O)CCCN(c2ccccn2)C1	257294874	QWBHHDPSALMIKN-AWEZNQCLSA-N	313.423	0.694	0	40	DCAB	
NC[C@@H]1CC[C@H](CC(N)=O)N1C(=O)c1[nH]nc2c1CCCCC2	257320502	VXCVNNNWVXZSGI-MNOVXSKESA-N	319.409	0.486	0	40	DCAB	
CS(=O)(=O)N1CCCC[C@@H]2[C@H]1CCCN2S(C)(=O)=O	257344076	ZVRZPSSAIYVCEC-GHMZBOCLSA-N	310.441	0.225	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CCN([C@H](C(=O)O)c2ccsc2)C1	568066971	IVLOTDUXNQCGNX-ZJUUUORDSA-N	304.393	0.497	0	40	DCAB	
O=C1CC2(CN(S(=O)(=O)c3cccnc3)C2)ON1CC1CC1	1549162445	QDRFINWAIRSAFA-UHFFFAOYSA-N	323.374	0.399	0	40	DCAB	
Cc1ccc(CC(=O)N2CC[C@]3(COCC(=O)N(C)C3)C2)cn1	2037985624	PXCGZWAMVHVMRK-QGZVFWFLSA-N	317.389	0.640	0	40	DCAB	
O=C(NCCO)c1ncn2c1CC[C@H](C(=O)N1CCCCC1)C2	2055713359	DUDZXMLZAUUUCL-LBPRGKRZSA-N	320.393	0.180	0	40	DCAB	
COCCC(=O)N[C@H]1CCc2onc(C(=O)N3CCCC3)c2C1	2055738962	DPSIHLZWVWJKOR-NSHDSACASA-N	321.377	0.921	0	40	DCAB	
Cc1ccccc1CN1CCN(C(=O)[C@H]2CCC(=O)N2)CC1	78307901	ZIIPWPCFUSYYMX-OAHLLOKOSA-N	301.390	0.918	0	40	DCAB	
CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(N)=O	4611627	OXKVPIHNMCQPAF-LPEHRKFASA-N	301.387	0.916	0	40	DCAB	
CC1(C)O[C@H]2[C@H]3COc4nc5c(N)ncnc5n4[C@H](O3)[C@@H]2O1	4824905	VBXVHMIFMIBOSY-GZCUOZMLSA-N	305.294	0.218	0	40	DCAB	
COC(=O)[C@@]1(C)N[C@@H](c2ccc(C)cc2)[C@@H]2C(=O)N(C)C(=O)[C@H]21	4883641	OJGQHCIGWMQXKO-XREXNNHRSA-N	316.357	0.802	0	40	DCAB	
NC(=O)[C@@H]1CC(C(=O)Nc2ncn[nH]2)=NN1c1ccc(F)cc1	26258247	BMMFRTZAUUYOTQ-JTQLQIEISA-N	317.284	0.003	0	40	DCAB	
O=c1cc(CN2CCN(Cc3ccsc3)CC2)[nH]c(=O)[nH]1	44874310	AJSVAKCJMDLYET-UHFFFAOYSA-N	306.391	0.443	0	40	DCAB	
CCNC(=O)NC(=O)Cn1c(-c2ccccc2C)noc1=O	58281562	VOXLGODPTNCYBE-UHFFFAOYSA-N	304.306	0.657	0	40	DCAB	
CCC(=O)N1CSC[C@H]1C(=O)NC[C@@H](O)COCC(C)C	84718674	VMXZCDOQETVCBE-NEPJUHHUSA-N	318.439	0.448	0	40	DCAB	
CC[C@@](C)(CNC(=O)NCCc1cnn(C)c1)N1CCOCC1	46940326	QLEFGICWZIQDLB-INIZCTEOSA-N	323.441	0.763	0	40	DCAB	
CCN(c1ccccc1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	14187474	LSOKVRPUOSIKSO-UHFFFAOYSA-N	323.374	0.299	0	40	DCAB	
O=C(COCC1CC1)N1CCN(C(=O)Cc2ccccn2)CC1	71799489	KYYBPOLEIITCFK-UHFFFAOYSA-N	317.389	0.722	0	40	DCAB	
COCCOc1ncccc1CNC(=O)c1ccc(=O)[nH]c1	71851692	LVMOFBFHIDGTAN-UHFFFAOYSA-N	303.318	0.725	0	40	DCAB	
COc1ccc(C(N)=O)c(OCC(=O)NCC(F)(F)F)c1	8131896	SIFHQWGYZXVKIC-UHFFFAOYSA-N	306.240	0.851	0	40	DCAB	
CCCOC(=O)[C@@H](NS(=O)(=O)c1cccs1)[C@H](C)O	71921349	NSCRCESGDOWOKW-WPRPVWTQSA-N	307.393	0.729	0	40	DCAB	
CCc1cc(N[C@H](C)C(=O)N2CCOCC2)n2ncnc2n1	69421116	JZZVRLBMFVCSPK-SNVBAGLBSA-N	304.354	0.346	0	40	DCAB	
CCNC(=O)CN1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O	9613627	MWFNGYVREANZKL-CYBMUJFWSA-N	314.345	0.767	0	40	DCAB	
CC(C)(C)[C@H](O)CN1CCN(Cc2nnnn2C2CC2)CC1	69653240	TXNBFYHJYBJLHN-CYBMUJFWSA-N	308.430	0.533	0	40	DCAB	
Cc1cc(NC(=O)N[C@@H]2CCCN(S(C)(=O)=O)C2)no1	95955023	CLMAHKYNWLXUPS-SECBINFHSA-N	302.356	0.529	0	40	DCAB	
CC(=O)N(Cc1ncc(C)o1)[C@H]1CCN(CCn2cncn2)C1	89702326	FPLNDOWSTYEJAZ-AWEZNQCLSA-N	318.381	0.698	0	40	DCAB	
NS(=O)(=O)N1CCN(Cc2ccc(Cl)cc2F)CC1	189021013	YSPFEEOEXOKREW-UHFFFAOYSA-N	307.778	0.800	0	40	DCAB	
O=C(/C=C/c1ccc2c(c1)CCO2)N[C@@H]1CCS(=O)(=O)C1	44893221	FVJXCPXLWMJJQM-CXLRFSCWSA-N	307.371	0.938	0	40	DCAB	
CC(=O)NC[C@H]1CN([C@H](C(=O)O)c2ccc(F)cc2)CCO1	571290736	HWNLQDRSJKYMSS-KBPBESRZSA-N	310.325	0.788	0	40	DCAB	
O=C([C@@H]1COC[C@H]2CN(c3ncccn3)C[C@@H]12)N1CCCO1	96038652	FQDQFIBISACULB-JHJVBQTASA-N	304.350	0.339	0	40	DCAB	
O=C(N[C@H]1CO[C@@H](CN2CCC(F)(F)C2)[C@@H]1O)C1CCC1	514288831	FUUBBJARYCDISR-SDDRHHMPSA-N	304.337	0.372	0	40	DCAB	biogenic,in-vitro
O=C(c1cnccn1)N1C[C@@H]2CN(c3ncc(F)cn3)C[C@@H]2C1	96182325	PWYQFEJRQBRJAE-PHIMTYICSA-N	314.324	0.614	0	40	DCAB	
CC(=O)N[C@H]1CCCN(C(=O)Cn2cc(-n3cccc3)cn2)C1	96475811	QSNPIWKZODBITP-AWEZNQCLSA-N	315.377	0.801	0	40	DCAB	
CC(C)N1CCO[C@]2(COCCN(C(=O)c3ccnnc3)C2)C1	96228951	XFIYMTATJSXCQW-MRXNPFEDSA-N	320.393	0.428	0	40	DCAB	
CN(C)C(=O)[C@@H]1CCO[C@@H]2CCN(Cc3cnn(C)c3)C[C@@H]21	96066358	SGRQZUFEONRMFW-RBSFLKMASA-N	306.410	0.735	0	40	DCAB	
CN1CCC(C(=O)N2CCO[C@@H](c3cccc(N)n3)C2)CC1	257258279	KTDDAQHZRHNKNN-CQSZACIVSA-N	304.394	0.906	0	40	DCAB	
COc1ccccc1CNC(=O)[C@@]1(C)CN(C(C)=O)CCO1	257309238	UADZRMFINRRDAT-MRXNPFEDSA-N	306.362	0.949	0	40	DCAB	
CN(C)S(=O)(=O)N1CC(Cc2nccc3ccn(C)c23)C1	257247639	IZWRHINRLJSDOX-UHFFFAOYSA-N	308.407	0.854	0	40	DCAB	
COC(=O)[C@@H](C)[C@@H](C)S(=O)(=O)NC(=O)c1occc1C	390835264	IFUXOFCXTGLFFK-DTWKUNHWSA-N	303.336	0.845	0	40	DCAB	
NC(=O)C[C@@H]1CN(Cc2cc[nH]n2)CC[C@H]1Oc1cccnc1	585268999	HBAQQTGOEXYUSX-IUODEOHRSA-N	315.377	0.950	0	40	DCAB	
Cc1ccc(CN2CCOC[C@@](O)(CC(=O)N(C)C)C2)cn1	585278252	AKTQXUBZRDMSLE-MRXNPFEDSA-N	307.394	0.432	0	40	DCAB	
CS(=O)(=O)c1nc(C(=O)Nc2cc[nH]n2)c2ccccn12	66051841	OYFLFMQZPHLZCN-UHFFFAOYSA-N	305.319	0.713	0	40	DCAB	
CC(C)C(=O)N1CCN(c2ncccc2S(N)(=O)=O)CC1	69597824	YYTSUBVPZSGRTA-UHFFFAOYSA-N	312.395	0.034	0	40	DCAB	
O=C(CN1CCS(=O)(=O)CC1)N1CCc2ccccc2C1	45857130	YDQYWIUMCKCEGS-UHFFFAOYSA-N	308.403	0.302	0	40	DCAB	
CC(=O)N[C@](C)(C(=O)N1CCO[C@@H](c2nc(C)n[nH]2)C1)C1CC1	76045284	GZKVTVKRDSOZRH-DOMZBBRYSA-N	321.381	0.318	0	40	DCAB	
C[C@H]1CN(CCCS(N)(=O)=O)CCN1c1nccs1	95351871	HOKRZWRDAKKYQG-JTQLQIEISA-N	304.441	0.332	0	40	DCAB	
COc1ccccc1CN1C(=S)N[C@H]2CS(=O)(=O)C[C@H]21	13629999	HKQLWJGHFWQCBO-WDEREUQCSA-N	312.416	0.551	0	40	DCAB	
O=C(NCc1nnc2c(O)nccn12)c1cnc2ccccc2n1	244969045	GVXVRFYEMWLZLD-UHFFFAOYSA-N	321.300	0.703	0	40	DCAB	
COCCN[C@H]1CSC2(C1)CN(C(=O)c1cncnc1)C2	2056223688	APWZNUGWGRXLHQ-GFCCVEGCSA-N	308.407	0.413	0	40	DCAB	
O=C(c1cc[nH]n1)N1CC[C@H]2C[C@@H](C(=O)N3CCCC3)O[C@H]2C1	1565550128	QPZKYGWSNXDQTO-UBHSHLNASA-N	318.377	0.652	0	40	DCAB	
CC(C)(C)NC(=O)CN1CCC(NS(=O)(=O)C2CC2)CC1	1849194272	CNTSTBWTABKZLP-UHFFFAOYSA-N	317.455	0.447	0	40	DCAB	
CCOC(=O)C1=NN[C@H]2C(=O)N(c3ccccc3CC)C(=O)[C@H]12	100998016	LEYBITBXYNKQLF-NWDGAFQWSA-N	315.329	0.629	0	40	DCAB	
CN(C)C(=O)[C@H]1CCCN1CC(=O)Nc1sccc1C(N)=O	32851149	OKAOSJNGCBHFOV-SNVBAGLBSA-N	324.406	0.338	0	40	DCAB	
CC[C@]1(C)NC(=O)N(NC(=O)CN(C)Cc2ccccc2)C1=O	23694764	GFQWZOIUZASQBI-INIZCTEOSA-N	318.377	0.870	0	40	DCAB	
CS(=O)(=O)CCCN1CCO[C@@H](CNc2cccnn2)C1	78893418	RIRJQZMKNRIALB-LBPRGKRZSA-N	314.411	0.024	0	40	DCAB	
O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)N2CCOCC2)c1	1760554	YXXNFWKHODGOBA-UHFFFAOYSA-N	315.303	0.104	0	40	DCAB	
CCOC(=O)[C@@]1(CC)N[C@@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@H]21	4883821	FNQXFFKVMKUUJD-YWDSYVAPSA-N	320.345	0.867	0	40	DCAB	
Nc1ccccc1C1=NC(=O)[C@]2(CC(c3ccccc3)=NN2)NN1	12528115	CSWLGVDYAMAPIU-KRWDZBQOSA-N	320.356	0.744	0	40	DCAB	
CC1(C)COCCN1C(=O)CCn1nnc2ccccc2c1=O	58223117	QJFNQWVTCFAOPR-UHFFFAOYSA-N	316.361	0.819	0	40	DCAB	
O=C(CS(=O)(=O)c1nnc2ccccn12)NC1CCCCC1	44948142	ZUSBECMYWXOKHO-UHFFFAOYSA-N	322.390	0.952	0	40	DCAB	
CCN1C(=O)[C@@H](NC(=O)C(=O)N2CCOCC2)c2ccccc21	101442494	KZYRRICJWQNFQN-ZDUSSCGKSA-N	317.345	0.069	0	40	DCAB	
C[C@H]1CCCN(S(=O)(=O)N2CCC[C@@H]2C(=O)N(C)C)C1	58658601	WHEOIXQWYFVLDZ-NWDGAFQWSA-N	303.428	0.516	0	40	DCAB	
O=C(Cn1nnn(-c2ccccc2Cl)c1=O)N1CCCC1	29950373	KFNJCFZECUPSAW-UHFFFAOYSA-N	307.741	0.705	0	40	DCAB	
CCOC(=O)C1CCN(C(=O)CSc2nncn2C)CC1	3275087	VHLRALIVAKYUGN-UHFFFAOYSA-N	312.395	0.709	0	40	DCAB	
O=C1CN(C[C@@H](O)CO[C@@H]2CCCc3ccccc32)CCN1	12875842	UNLZBCJIGFPMQN-GDBMZVCRSA-N	304.390	0.873	0	40	DCAB	
COc1ccc2c(c1OC)C(=O)O[C@H]2c1c(O)[nH]c(=O)[nH]c1=O	3863585	BIKJSVALRAWGNY-SECBINFHSA-N	320.257	0.046	0	40	DCAB	biogenic
CCOC(=O)C1=NN[C@H]2C(=O)N(c3cc(C)ccc3C)C(=O)[C@@H]12	4311104	MDDAPCSZKDCYDM-VXGBXAGGSA-N	315.329	0.684	0	40	DCAB	
CCN(CC)S(=O)(=O)NCCCN1CCCCCC1=O	65516358	WKUMQWCFQQAZFA-UHFFFAOYSA-N	305.444	0.955	0	40	DCAB	
COCC[C@](C)(O)CNS(=O)(=O)c1cc(F)ccc1OC	645557900	IPBIMCSVIJBONP-ZDUSSCGKSA-N	321.370	0.900	0	40	DCAB	
COc1cc2oc(=O)ccc2cc1[C@H]1OC(=O)[C@@](C)(O)[C@@H]1O	14442078	XSUHWPFITUMCFA-NFAWXSAZSA-N	306.270	0.511	0	40	DCAB	biogenic
C[C@H]1CCCN(c2nc3ncn(CC(N)=O)c(=O)c3s2)C1	67239637	MXUMLIDVMCOISM-QMMMGPOBSA-N	307.379	0.575	0	40	DCAB	
COCCN1C(=O)/C(=C\Nc2ccc(O)cc2)C(=O)NC1=S	15512841	TTXGOMGBAYLCMH-FLIBITNWSA-N	321.358	0.578	0	40	DCAB	
CCOC(=O)N1CCN(C[C@H](O)COC[C@H]2CCCO2)CC1	68049040	ZBWAHTPERBCCLL-UONOGXRCSA-N	316.398	0.317	0	40	DCAB	
COCCc1noc(CN2CCN(Cc3nccn3C)CC2)n1	69452886	KADSRLSTHRWSQM-UHFFFAOYSA-N	320.397	0.310	0	40	DCAB	
Cc1cc(C)n(C[C@@H]2CCCN2C[C@H](O)CN2CCOCC2)n1	71876997	GTBRSHRDAPJTIE-DLBZAZTESA-N	322.453	0.657	0	40	DCAB	
NC(=O)[C@@H]1COCCN1Cc1csc(-c2ccccn2)n1	92230536	WVOLEKUKXLSGHC-LBPRGKRZSA-N	304.375	0.891	0	40	DCAB	
Cc1cc(CCC(=O)O)nc([C@@H]2CCCN2S(C)(=O)=O)n1	72344323	FPCQUOWYXMMFOW-NSHDSACASA-N	313.379	0.899	0	40	DCAB	
Cc1nnnn1-c1ccc(C(=O)N2CCCN(C)CC2)cc1	95473564	CCPDCGATKCURCL-UHFFFAOYSA-N	300.366	0.748	0	40	DCAB	
O=C(NC[C@@H]1CCCO1)[C@H]1COCC(=O)N1Cc1ccccc1	89834803	AINMJBHOHXMDNL-LSDHHAIUSA-N	318.373	0.709	0	40	DCAB	
CCCS(=O)(=O)[C@H](C)C(=O)N1CCC[C@H](n2cncn2)C1	75602589	RYYVRCPRLRHDOT-NEPJUHHUSA-N	314.411	0.655	0	40	DCAB	
COc1cncc(S(=O)(=O)NCc2ccc(C(=O)O)o2)c1	543769264	HSWYBDIXXMVGSQ-UHFFFAOYSA-N	312.303	0.860	0	40	DCAB	
CC[C@@H](C(=O)Nc1ccn([C@@H]2CCNC2)n1)N1CCCC1=O	548018859	IZPXTCYYIICWFY-NEPJUHHUSA-N	305.382	0.757	0	40	DCAB	
Cn1cnc2cc(S(=O)(=O)N[C@H]3C=C[C@@H](C(=O)O)C3)ccc21	548269021	LLVSHOOJJHNRFO-ZJUUUORDSA-N	321.358	0.881	0	40	DCAB	
Cc1nc([C@@H]2CN(C)CCO2)cc(N2CCC(CO)CC2)n1	72387901	MGMNVUAEKLPQNJ-HNNXBMFYSA-N	306.410	0.997	0	40	DCAB	
O=C1NC(=O)[C@H]2[C@@H](c3ccco3)c3sc(=O)[nH]c3S[C@@H]12	225785166	ZBSYMJOOCQVTLP-DSYKOEDSSA-N	308.340	0.908	0	40	DCAB	
CCNC(=O)C[C@H](NS(C)(=O)=O)c1ccc(OC)cc1	225954372	KMSRISXEATVBSN-LBPRGKRZSA-N	300.380	0.812	0	40	DCAB	
CCn1nc(C)cc1C(=O)N1C[C@@H]2COC[C@H](C(=O)NC)[C@@H]2C1	96040750	GJYOENWBLAYTNY-UPJWGTAASA-N	320.393	0.292	0	40	DCAB	
CCS(=O)(=O)N1CC[C@H]2[C@H]1CCN2c1cc(OC)ncn1	96184799	NVWROOSMNCBLAW-WDEREUQCSA-N	312.395	0.488	0	40	DCAB	
CNC(=O)C[C@@H]1CN(C(=O)c2cccc(C)n2)Cc2ccnn21	248054551	BRGODGFQTCHPAI-CYBMUJFWSA-N	313.361	0.920	0	40	DCAB	
CC(C)N1C(=O)CO[C@H]2CCN(C(=O)c3cccnn3)CC[C@@H]21	257200084	ABXRBWFPWXZPNU-KBPBESRZSA-N	318.377	0.717	0	40	DCAB	
CN1CCC(N2CC[C@@H](n3ccc(O)nc3=O)[C@](C)(O)C2)CC1	257331035	XRDGZHWHRYQFQM-CZUORRHYSA-N	322.409	0.041	0	40	DCAB	
Cn1cncc1CN1C[C@@H](O)[C@H](Oc2ccc(C(=O)O)cc2)C1	257331507	XTDBPUNPGJKBTE-HUUCEWRRSA-N	317.345	0.742	0	40	DCAB	
O=C(CCCn1cncn1)N1CCC[C@@H](c2ccnc(O)n2)C1	257305607	SQTIGUSZHNDNIH-GFCCVEGCSA-N	316.365	0.960	0	40	DCAB	
Cc1cc([C@H]2CN(C(=O)c3ccc(=O)[nH]n3)CCO2)ccn1	257261905	LJGKOMKDPBJNBG-CYBMUJFWSA-N	300.318	0.687	0	40	DCAB	
O=C(c1cccc(-n2ccnn2)c1)N1CC[C@@](F)(C(=O)O)C1	262083163	DUSPGAKVCKTIDT-AWEZNQCLSA-N	304.281	0.906	0	40	DCAB	
COc1cc(CCC(=O)NC[C@@H]2COC[C@@H](O)[C@H]2O)ccc1C	585285937	UKVKQCWDJVQATE-CPUCHLNUSA-N	323.389	0.421	0	40	DCAB	
CCOc1ccc(C=c2sc3n(c2=O)CCN=3)cc1OC	585680314	JTNDBCVBIGKJCS-UHFFFAOYSA-N	304.371	0.779	0	40	DCAB	
CO[C@@H]1CN(C(=O)/C=C/CN2CCOCC2)C[C@]12CCCO2	585290432	WGDUUKZDEBKYPZ-FOJUNHNLSA-N	310.394	0.281	0	40	DCAB	
CNC(=O)CC[C@]1(OC)CCCN(C(=O)c2ccnnc2)C1	585276834	RJDZOYPQDZWNBK-OAHLLOKOSA-N	306.366	0.624	0	40	DCAB	
O=C(NC[C@@H]1COC[C@@H](O)[C@H]1O)c1cc2c(Cl)cccc2[nH]1	585285312	NXRCBOKBZQVAHZ-WZYXQFPFSA-N	324.764	0.919	0	40	DCAB	
C[C@H](CCc1ccccc1)NC(=O)[C@@H](C)N1CCNC(=O)C1	57024625	PHRYDPRHEMMGEE-ZIAGYGMSSA-N	303.406	0.944	0	40	DCAB	
CN(CC(F)(F)F)C(=O)CNC(=O)N1CCC[C@@H](N(C)C)C1	74567390	DFNACROJMABOIN-SNVBAGLBSA-N	324.347	0.743	0	40	DCAB	
Cn1c(=O)cc(N2CCN(Cc3ccccc3)CC2)[nH]c1=O	96014229	VSJGWNMSQFLIHA-UHFFFAOYSA-N	300.362	0.396	0	40	DCAB	
COc1nccnc1O[C@@H]1CCN(C(=O)[C@@H]2CCCN(C)C2)C1	225806584	JGHVOQVRXWSVPS-CHWSQXEVSA-N	320.393	0.807	0	40	DCAB	
Cc1c(C(=O)N2CCO[C@@]3(CCCCN(C)C3=O)C2)cnn1C	2037978204	IFXUZSHZALXSFN-INIZCTEOSA-N	320.393	0.582	0	40	DCAB	
O=C(c1cccnc1)N1CCCN(c2ccc3nncn3n2)CC1	1565522493	JBQARIVCNVBTJY-UHFFFAOYSA-N	323.360	0.872	0	40	DCAB	
CS(=O)(=O)N1CCN(c2ccc(Br)cn2)CC1	30381950	WTDRYWUNTPDPRZ-UHFFFAOYSA-N	320.212	0.926	0	40	DCAB	
COc1cccc(C(=O)NC2CCN(S(C)(=O)=O)CC2)c1	40497257	ONCSIIIEEYBBDA-UHFFFAOYSA-N	312.391	0.849	0	40	DCAB	
O=C(O)c1ccc2c(c1)C(=O)N(NC(=O)c1ccco1)C2=O	237500	OUBWEIFLZWCXGZ-UHFFFAOYSA-N	300.226	0.919	0	40	DCAB	
C[C@@H](NC(=O)CSc1n[nH]c(=O)[nH]c1=O)[C@H]1C[C@H]2CC[C@H]1C2	102181519	QYRXYOSFSMCGSU-XFWSIPNHSA-N	324.406	0.491	0	40	DCAB	
Cc1nn(CC(=O)NN2CCOCC2)c(=O)c2ccccc12	522619	JVBUUBMRHAUBCI-UHFFFAOYSA-N	302.334	0.068	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)NCC2(N(C)C)CCCC2)C[C@@H](C)O1	41630911	OSAWKTGXKSZNGI-BETUJISGSA-N	319.471	0.804	0	40	DCAB	
CCOC(=O)[C@@H]1[C@H]2C=C[C@]3(CN(C[C@@H]4CCCO4)C(=O)[C@H]13)O2	490418	XEPQPPSBVXFJOA-SUNOKAMTSA-N	307.346	0.511	0	40	DCAB	biogenic
COC(=O)C1=NN[C@@]2(CC(=O)N(c3cccc(C)c3)C2=O)C1	545976	XLGHPPXKNHWRQZ-OAHLLOKOSA-N	301.302	0.519	0	40	DCAB	
O=C(O)CCC(=O)Nc1ccc(C(=O)N2CCOCC2)cc1	794623	SQWYKVIARHEWKU-UHFFFAOYSA-N	306.318	0.962	0	40	DCAB	
COC(=O)c1nc(N)nc(C(=O)OC)c1C(=O)c1cccs1	1588103	QLFVFFDSUYSMHO-UHFFFAOYSA-N	321.314	0.925	0	40	DCAB	
CCOC(=O)[C@@H]1CCCN(C(=O)CSc2nnnn2C)C1	3241889	SKSRDZGMVCJFSO-SECBINFHSA-N	313.383	0.104	0	40	DCAB	
C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)O	3374951	JBVUPFJZEUPOOC-MRVPVSSYSA-N	301.320	0.599	0	40	DCAB	in-vitro
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N[C@H](C)c1cccnc1	28006625	ADWMQKCUQFWVCU-SECBINFHSA-N	302.334	0.577	0	40	DCAB	
CCN1C(=O)C(=O)N(Cc2nc(Cc3ccccc3)no2)C1=O	31651377	DSPIQKRXOTVUGM-UHFFFAOYSA-N	314.301	0.971	0	40	DCAB	
OC[C@H]1COCCN1C[C@H](O)COc1ccc(Cl)cc1	35189291	BSHYBLOBBYFJDO-STQMWFEESA-N	301.770	0.773	0	40	DCAB	
Cc1cc(C(=O)N[C@@H](C)Cc2cn(C)nc2C)n2ncnc2n1	36619195	BUQLFWZUTBVXTA-VIFPVBQESA-N	313.365	0.836	0	40	DCAB	
O=S(=O)(c1ccc(N2CCN(CCO)CC2)cc1)C(F)F	40444200	KEINTMIAYSGERL-UHFFFAOYSA-N	320.361	0.797	0	40	DCAB	
COCc1ccc(C(=O)N2CCN(S(C)(=O)=O)CC2)cc1	40480857	KAKOGZXZJXCLHR-UHFFFAOYSA-N	312.391	0.550	0	40	DCAB	
COc1ccc([C@@H](O)CNC(=O)NCCn2ccnc2)cc1	43311130	IWKHNGIPVYJRPF-AWEZNQCLSA-N	304.350	0.925	0	40	DCAB	
Cc1cc(C)n2ncc(C(=O)NC[C@@H]3CCS(=O)(=O)C3)c2n1	44908736	RNFSICYGNIVDII-NSHDSACASA-N	322.390	0.511	0	40	DCAB	
CCCNC(=O)[C@@H]1CCCN(C(=O)c2ccc(=O)n(C)n2)C1	50726921	WGCFIPFZMMRZJB-LLVKDONJSA-N	306.366	0.159	0	40	DCAB	
Cc1noc([C@H]2CCCN([C@@H](C)C(=O)N3CCOCC3)C2)n1	54677348	VSLXECMFJVIODN-AAEUAGOBSA-N	308.382	0.805	0	40	DCAB	
Cc1cnn([C@@H]2CCCN(C(=O)CN3CSCC3=O)C2)c1	69485157	CBZMZZWWOPLCKB-GFCCVEGCSA-N	308.407	0.888	0	40	DCAB	
C[C@@H](NC[C@@H]1CN(C)CCO1)C(=O)N1CCc2ccccc21	69528608	ZEINOANURFEAEM-UKRRQHHQSA-N	303.406	0.884	0	40	DCAB	
CN(C)c1nc(-c2cccnc2)nc2c1CCN(C(=O)CN)C2	71749972	UBUZPIYNSZXJSH-UHFFFAOYSA-N	312.377	0.448	0	40	DCAB	
O=c1onc(-c2ncccn2)n1Cc1ccc(-n2ccnc2)nc1	72312959	NTKLUYDIBKFMOB-UHFFFAOYSA-N	321.300	0.922	0	40	DCAB	
CNC(=O)[C@]1(C)CN(C(=O)Cc2cc(C)ccc2OC)CCO1	72379820	LQHBMCIPICVZRY-KRWDZBQOSA-N	320.389	0.910	0	40	DCAB	
Cn1cc(C(=O)N2CCC[C@](C)(c3[nH]ncc3C(N)=O)C2)cn1	72388799	IHWIDUOENYRDCB-HNNXBMFYSA-N	316.365	0.436	0	40	DCAB	
COc1ccc2cnn(CN3CCOCC3)c(=O)c2c1OC	72403356	MOEWPFFYVZSZDZ-UHFFFAOYSA-N	305.334	0.703	0	40	DCAB	
Cc1cc(C)c(CNC(=O)N[C@@H]2CCCCNC2=O)c(=O)[nH]1	75117907	RGKFSMCQMSTXLX-GFCCVEGCSA-N	306.366	0.460	0	40	DCAB	
COc1ccc(S(=O)(=O)NCCC(=O)O)cc1C(=O)O	85344807	GBTGEGJYRQSBSX-UHFFFAOYSA-N	303.292	0.146	0	40	DCAB	
CC(=O)N1CCC[C@@H]1C(=O)Nc1n[nH]c(N2CCCCC2)n1	95394871	LAAXBKAGXJRIDZ-LLVKDONJSA-N	306.370	0.744	0	40	DCAB	
COCC[C@H](Nc1nc2ccccc2c2nc(C)nn12)C(N)=O	95986745	ZYDICYJBLNQGSM-LBPRGKRZSA-N	314.349	0.888	0	40	DCAB	
CCS(=O)(=O)N1C[C@@H]2COC[C@H](c3nc(C)no3)[C@@H]2C1	96040742	UPXJNOGDUDGPTL-MXWKQRLJSA-N	301.368	0.390	0	40	DCAB	
COCC(=O)N1CCC2(CC[C@H](C(=O)N3CCCC3)O2)CC1	96061264	AXJOVVVOGAMUQW-CYBMUJFWSA-N	310.394	0.795	0	40	DCAB	
CCS(=O)(=O)N1CC[C@H]2OCC[C@@]2(c2nc(C)no2)C1	97953342	XAOBXEDKPDNICX-ZYHUDNBSSA-N	301.368	0.460	0	40	DCAB	
C[C@]1(NC(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)O)CCS(=O)(=O)C1	242723148	YEHHJPKSHIPXOT-MCSZRVDOSA-N	313.375	0.203	0	40	DCAB	
COc1ccc(NC(=O)c2cc(N3CCOCC3)ncn2)cn1	244970157	HMEUSUVCPAKKKO-UHFFFAOYSA-N	315.333	0.969	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1(CO)C(=O)O	252516691	VYCNPKJXECXNEO-LOWVWBTDSA-N	302.323	0.790	0	40	DCAB	
COc1nn(C)cc1C(=O)N1CCn2nc3c(c2C1)CCC3	253473848	ZDYIWUYHIXNXAD-UHFFFAOYSA-N	301.350	0.770	0	40	DCAB	
CC(C)N1CCN(C(=O)CCOc2ccccc2)[C@@H](C(N)=O)C1	257209412	BQGJYQNBALNYNE-OAHLLOKOSA-N	319.405	0.862	0	40	DCAB	
NC(=O)CN1CCC[C@@H](c2cncc(Nc3cnccn3)n2)C1	257216461	CUPJEIUPZKTDMX-LLVKDONJSA-N	313.365	0.675	0	40	DCAB	
Cc1n[nH]c(C)c1CCC(=O)N1CC[C@H]2OCC(=O)N[C@H]2C1	257289507	PYYLQJTWXKGAAX-QWHCGFSZSA-N	306.366	0.075	0	40	DCAB	
CN(C)c1ccnc(N2CCC[C@H](C(=O)N3CCOCC3)C2)n1	301670428	FEPWIVSCJFGWKA-ZDUSSCGKSA-N	319.409	0.618	0	40	DCAB	
CCN1C[C@H]2C[C@@H](O)CN2C2(C1)CN(Cc1cccnc1)C2	514290426	ZDPXIKBYGJIGGV-HZPDHXFCSA-N	302.422	0.407	0	40	DCAB	biogenic,in-vitro
C[C@@H]1C[C@H]1C(=O)N1Cc2cncn2[C@H](C(=O)N2CCCCO2)C1	585096183	XRBDJYICZVLXQL-BNOWGMLFSA-N	318.377	0.976	0	40	DCAB	
CNC(=O)C[C@]1(COC)CCCN1C(=O)Cc1cccnc1	585275975	CEAWQWNREBDWII-INIZCTEOSA-N	305.378	0.768	0	40	DCAB	
CCn1cncc1CN1CCO[C@](COC)(CC(=O)N(C)C)C1	585277395	VWVMZENEMZILSQ-MRXNPFEDSA-N	324.425	0.599	0	40	DCAB	
CC(C)NC[C@@]1(O)CCN(C(=O)Cc2ccccc2)C[C@@H]1O	585290663	SLBRYZFICJBHFW-RDJZCZTQSA-N	306.406	0.551	0	40	DCAB	
CS(=O)(=O)CCN(C(=O)c1ccc(C(=O)O)cn1)C1CC1	833737784	KIFUZFHHWHRIQA-UHFFFAOYSA-N	312.347	0.429	0	40	DCAB	
O=C1OC[C@@]2(c3nn[nH]n3)COC[C@@H](Cc3ccccc3)N12	1772820914	JRYWYPXPFKAUBD-BXUZGUMPSA-N	301.306	0.489	0	40	DCAB	
CNC(=O)[C@]1(n2cccn2)CCCN(C(=O)c2ocnc2C)C1	2055771569	JALVVIGEOMDKEK-HNNXBMFYSA-N	317.349	0.557	0	40	DCAB	
O=C(C[C@H](NCc1cccnc1)C(=O)O)NCc1cccnc1	352269	NSTBOEZGXFWMKG-AWEZNQCLSA-N	314.345	0.726	0	40	DCAB	
O=C(OCC(=O)N1CCCC1=O)[C@@H]1COc2ccccc2O1	3278861	IOBVONDFDWSTJR-LBPRGKRZSA-N	305.286	0.519	0	40	DCAB	
Nn1c(SCC(=O)N2CCOCC2)nnc1-c1ccco1	3366274	SZPHOLKPHIMCEC-UHFFFAOYSA-N	309.351	0.203	0	40	DCAB	
Cc1cccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1C	4270156	QOTDRKLTGSSOTE-UHFFFAOYSA-N	323.374	0.502	0	40	DCAB	
CCC(=O)c1ccc(OC[C@H](O)CN(CCO)CCO)cc1	6790349	LZBCTXJTNWKWFU-CQSZACIVSA-N	311.378	0.306	0	40	DCAB	
NC(=O)CSc1nccn(-c2ccc3c(c2)OCCO3)c1=O	9761354	KJTFTAQFXGNHOQ-UHFFFAOYSA-N	319.342	0.581	0	40	DCAB	
O=C1Cc2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2N1	12742128	IBSAHVKCGLPSNH-UHFFFAOYSA-N	316.766	0.856	0	40	DCAB	
CC1CCC2(CC1)NC(=O)N(NC(=O)CCn1cncn1)C2=O	12917720	HRZVWJDWQLEKMG-UHFFFAOYSA-N	320.353	0.200	0	40	DCAB	
COC(=O)[C@@H]1c2c(oc3cc(CO)cc(O)c3c2=O)C=C[C@@H]1O	13366958	MPAKYMOQGZITTQ-SDBXPKJASA-N	318.281	0.635	0	40	DCAB	biogenic,in-vitro
COc1ccc([C@@H]2NC(=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1	20730734	ZOIKEVUZBFYEPW-NSHDSACASA-N	316.317	0.317	0	40	DCAB	
C[C@@H](COC[C@@H](O)CN1CCN(CCO)CC1)c1ccccc1	22465268	YYSXXIALKGJBLH-WMZOPIPTSA-N	322.449	0.778	0	40	DCAB	
CC(C)CNC(=O)CN1CCN(c2ncccc2C(N)=O)CC1	22977255	YSPCLQQANZXMEN-UHFFFAOYSA-N	319.409	0.075	0	40	DCAB	
COc1ccc(S(=O)(=O)N2CCOC[C@@H]2C)cc1C(N)=O	26845277	ATLRCIYUIKEBOL-VIFPVBQESA-N	314.363	0.204	0	40	DCAB	
COC(=O)CCN1C(=O)CS[C@]12C(=O)Nc1ccccc12	32594712	GHNVAUCENZCURG-CQSZACIVSA-N	306.343	0.930	0	40	DCAB	
CC(=O)N[C@H](C(=O)N(C)[C@@H]1CCS(=O)(=O)C1)C1CCCC1	40489383	DMDYTMFVDYDKHD-OLZOCXBDSA-N	316.423	0.327	0	40	DCAB	
Cc1oc(C)c(S(N)(=O)=O)c1C(=O)N1C[C@@H](C)O[C@H](C)C1	40527820	IFEDXTDXMFFEKD-HTQZYQBOSA-N	316.379	0.793	0	40	DCAB	
Cc1noc(C)c1CN(C)CC(=O)N[C@@H]1CCS(=O)(=O)C1	42132805	YKLCRBCECYLADD-LLVKDONJSA-N	315.395	0.027	0	40	DCAB	
Cc1nnc(SCC(=O)N[C@@H]2CCCCNC2=O)s1	42151996	HMQVYNGMQKWTCL-MRVPVSSYSA-N	300.409	0.724	0	40	DCAB	
O=C(O)CCCNC(=O)Cn1nc(-c2ccccc2)ccc1=O	44919542	VMJOUXAZHNUCOM-UHFFFAOYSA-N	315.329	0.891	0	40	DCAB	
NC(=O)C1(CNC(=O)Cc2noc3ccccc23)CCOCC1	57007730	RXKXQWUBIYPVPL-UHFFFAOYSA-N	317.345	0.769	0	40	DCAB	
CCn1nc(C)c2ncnc(N3CCN(S(C)(=O)=O)CC3)c21	57280034	KBJHUBHAWWNFQT-UHFFFAOYSA-N	324.410	0.236	0	40	DCAB	
COc1ccccc1NC(=O)NC[C@H](O)CN1CCCC1=O	58063075	YFYQUFIAJJEJGC-NSHDSACASA-N	307.350	0.800	0	40	DCAB	
O=C(O)Cc1nn(CC(=O)N2CCCC2)c(=O)c2ccccc12	62702151	CRKPKBZLSPTQOJ-UHFFFAOYSA-N	315.329	0.646	0	40	DCAB	
C[C@H](Cn1ccnc1)NC(=O)N1CCC[C@H](c2nncn2C)C1	65449752	BKPOEHPOAYNSKS-OLZOCXBDSA-N	317.397	0.989	0	40	DCAB	
O=C(Cn1c(-c2ncccn2)noc1=O)N1CCc2ccccc21	69455283	VPLUICYYCBBFFQ-UHFFFAOYSA-N	323.312	0.883	0	40	DCAB	
C[C@H](NC(=O)CCN1C(=O)CCC1=O)C(=O)N1CCCC[C@H]1C	70036580	CGCPPHUVTWRSNV-NEPJUHHUSA-N	323.393	0.431	0	40	DCAB	
C[C@@H]1CN(C(=O)[C@@H]2CCN(C)C(=O)C2)C[C@H]1N1CCOCC1	72300425	KEJLBYXBBNYFPE-MGPQQGTHSA-N	309.410	0.034	0	40	DCAB	
Cn1c(=O)c2c(nc(Cl)n2CCC(C)(C)O)n(C)c1=O	72307079	IGBAZZKOWZVLDM-UHFFFAOYSA-N	300.746	0.248	0	40	DCAB	
Cc1onc2c(=O)n(C)nc(C(=O)N3CCN(C)C[C@@H]3C)c12	89567335	HQICRKJXBMKORQ-QMMMGPOBSA-N	305.338	0.006	0	40	DCAB	
C[C@@H](Cn1cccn1)NC(=O)N(C)Cc1nnc2n1CCC2	89904341	NLCCYRCPBKLTOR-NSHDSACASA-N	303.370	0.651	0	40	DCAB	
CN(C)Cc1cc(=O)n2c(n1)CN(CC1CCOCC1)CCC2	96059570	CJLOKCUJJBIOGN-UHFFFAOYSA-N	320.437	0.937	0	40	DCAB	
COCC(=O)NC[C@H]1Cn2nnc(-c3cccc(F)c3)c2CO1	96069393	VGFKJHKZWOZRAR-LBPRGKRZSA-N	320.324	0.746	0	40	DCAB	
Cc1noc([C@]23COC[C@H]2CN(C(=O)c2ocnc2C)C3)n1	96110066	ZAZQQGBRGKRTRE-QMTHXVAHSA-N	304.306	0.715	0	40	DCAB	
Cc1nc(C)c(Cn2cnc3c2c(=O)n(C)c(=O)n3C)s1	96424822	QGRHPNRGPVCPLH-UHFFFAOYSA-N	305.363	0.555	0	40	DCAB	
Cn1cc(CNCCNS(=O)(=O)Cc2ccccc2)cn1	97197979	ZRQLBYUSAKOUQS-UHFFFAOYSA-N	308.407	0.629	0	40	DCAB	
OCCn1ncc2c(N3CCN(C4CCCC4)CC3)ncnc21	97199997	IBFTVYMDJDZLND-UHFFFAOYSA-N	316.409	0.883	0	40	DCAB	
COC(=O)/C=c1/s/c(=C/C(=O)Nc2ccc(C)cc2)[nH]c1=O	101392321	KWDKDDCGCLZTOO-ZHSLHGDYSA-N	318.354	0.118	0	40	DCAB	
O=C(O)COCCOc1ccc(OCCOCC(=O)O)cc1	118072321	NNSIEXCPPLUSTA-UHFFFAOYSA-N	314.290	0.647	0	40	DCAB	
O=S(=O)(c1ccc2c(c1)OCCO2)N1CCn2nccc2C1	238876591	OEURJOZUDIGARK-UHFFFAOYSA-N	321.358	0.859	0	40	DCAB	
Cn1c(=O)n(C)c(=O)n(-c2ccc(Cl)c(Cl)c2)c1=O	255190129	VDLREAKUADKBMV-UHFFFAOYSA-N	302.117	0.542	0	40	DCAB	
Cc1nc(CC(=O)N2CCO[C@H](c3nccnc3N)C2)cs1	257201934	AJRKEBDGPPBTRL-NSHDSACASA-N	319.390	0.966	0	40	DCAB	
CC(=O)NCc1cnc([C@@H]2CN(Cc3cc[nH]n3)CCO2)[nH]1	257216768	CVZBRVLUWHPGGY-ZDUSSCGKSA-N	304.354	0.342	0	40	DCAB	
Cc1cnc(C(=O)N2CCO[C@H](c3nccnc3N)C2)cn1	257294121	QSPIKDOWXYVNJR-NSHDSACASA-N	300.322	0.371	0	40	DCAB	
CCOC(=O)c1cn(CCNc2ncnc3c2ncn3C)cn1	521394217	QBIXSIRWXUOAHK-UHFFFAOYSA-N	315.337	0.849	0	40	DCAB	
CN1C[C@@H](C(=O)N2C[C@H](c3ccccc3)[C@@H](C(=O)O)C2)CC1=O	567501873	MEJWHWDQIVEXHU-MJBXVCDLSA-N	316.357	0.792	0	40	DCAB	
COc1ncccc1C(=O)NCc1cn(-c2cccnc2)nn1	575619569	WGDSCFXLYOBDDP-UHFFFAOYSA-N	310.317	0.996	0	40	DCAB	
CN1C[C@H](CO)CC12CN(S(=O)(=O)c1ccc(F)cc1)C2	585093738	BFPPPWVXBHSWLP-LLVKDONJSA-N	314.382	0.513	0	40	DCAB	
COCCN1CCC[C@]2(C1)CN(c1ccc(=O)n(C)c1)C2=O	585099707	ZABUAPXQWRXWAN-INIZCTEOSA-N	305.378	0.461	0	40	DCAB	
Cc1ccc(OC[C@]2(O)COCCN(C(=O)CN(C)C)C2)cc1	585269037	ILVGAGSAMHEWSR-QGZVFWFLSA-N	322.405	0.525	0	40	DCAB	
CN1C(=O)CN(C2CCN(C(=O)c3cncc(F)c3)CC2)C1=O	675008395	VVQXUMLZTOUAER-UHFFFAOYSA-N	320.324	0.719	0	40	DCAB	
O=S1(=O)CCO[C@H]2CNC[C@H]2N1Cc1cccc(F)c1	1534645772	AZXKVNBIDYLKTI-OLZOCXBDSA-N	300.355	0.328	0	40	DCAB	
CC[C@H](C)NC(=O)CSc1nnc(-n2nc(C)cc2C)n1N	7530482	KFJPVNHUBBQXIY-QMMMGPOBSA-N	323.426	0.801	0	40	DCAB	
COC(=O)[C@@H](CC(C)C)NC(=O)CSc1n[nH]c(N)n1	7897262	HLBOGJXSRPHSDR-SSDOTTSWSA-N	301.372	0.183	0	40	DCAB	
COC(=O)c1ccc(NCC(=O)N(C)CC(=O)NC2CC2)cc1	9368696	PYVMYSMPAGKQQH-UHFFFAOYSA-N	319.361	0.622	0	40	DCAB	
COC(=O)C1=C(C)NC(=O)C[C@@H]1C(=O)NCCc1ccccc1	9483654	IIYJIGSUNJRTFU-ZDUSSCGKSA-N	316.357	0.928	0	40	DCAB	
COc1ccc(-c2n[nH]c(NN3CCOCC3)nc2=O)cc1	16046071	APRARNXVGGHKKK-UHFFFAOYSA-N	303.322	0.500	0	40	DCAB	
CN1C(=O)NC2(CCN(C(=O)Cc3ccccc3)CC2)C1=O	16915560	XGNOOMZTHQXCAQ-UHFFFAOYSA-N	301.346	0.772	0	40	DCAB	
Cn1nc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)ccc1=O	24030078	HBDRTRKOOMDTEH-UHFFFAOYSA-N	322.365	0.473	0	40	DCAB	
Cc1cc(C(=O)N2CCCC[C@H]2CNS(C)(=O)=O)on1	24681367	SSQVTSRLNADCAY-JTQLQIEISA-N	301.368	0.527	0	40	DCAB	
CCN(CC)S(=O)(=O)N1CCN(C(=O)NCC(C)C)CC1	24940237	JVQOBRJNEJFULJ-UHFFFAOYSA-N	320.459	0.556	0	40	DCAB	
Cc1cc(NC(=O)[C@H](C)N2CCN(c3cnccn3)CC2)no1	27634058	JPIWLPDENIVDRO-LBPRGKRZSA-N	316.365	0.922	0	40	DCAB	
O=C(Nc1nncs1)[C@H]1CC(=O)N(Cc2ccccn2)C1	31273319	QTLQBIJZEYAQOW-VIFPVBQESA-N	303.347	0.920	0	40	DCAB	
NC(=O)CCn1cnc2c(cnn2-c2ccc(F)cc2)c1=O	40485440	FNQFCOOJYNYBIS-UHFFFAOYSA-N	301.281	0.597	0	40	DCAB	
C[C@@H](O)CNC(=O)C(=O)Nc1ccc(Br)cc1	42645773	LVMLDMDTQDALSM-SSDOTTSWSA-N	301.140	0.885	0	40	DCAB	
NC(=O)[C@H]1CC(C(=O)OC[C@@H]2CCCO2)=NN1c1ccccc1	43976340	WMGDLMWBDCCCQV-GXTWGEPZSA-N	317.345	0.829	0	40	DCAB	
COc1ccccc1CCNC(=O)Cc1c(C)[nH]c(=O)[nH]c1=O	44441064	UALKLUQQUPXGLS-UHFFFAOYSA-N	317.345	0.282	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)N(CCOC)C2CC2)cc1	44972243	CPIDLJMTJQRHAQ-UHFFFAOYSA-N	312.391	0.846	0	40	DCAB	
CC(C)(C)n1cc(C(=O)NC2CCN(CC(N)=O)CC2)cn1	51227182	WRHNHYBMOMCCQE-UHFFFAOYSA-N	307.398	0.318	0	40	DCAB	
O=C(NC1CCN(C(=O)c2ccncc2)CC1)[C@H]1CCCO1	53339899	NJLTXCJCCCPERO-CQSZACIVSA-N	303.362	0.981	0	40	DCAB	
CN(CC(=O)NC(C)(C)C)C(=O)c1cccc(-n2cnnn2)c1	53639115	JDUCMXUBAUEOQL-UHFFFAOYSA-N	316.365	0.649	0	40	DCAB	
O=C(NCc1nc(C2CC2)no1)c1ccnc(-n2cncn2)c1	54098927	IHBPVYQWSZJNGU-UHFFFAOYSA-N	311.305	0.853	0	40	DCAB	
CCN1CC(=O)N(c2ccc(C)cc2)[C@@H]2CS(=O)(=O)C[C@@H]21	55387396	PUYFEGMCGSQXON-UONOGXRCSA-N	308.403	0.829	0	40	DCAB	
CN(CCOc1ccccc1)CC(=O)N[C@H]1CCCCNC1=O	58331145	ULCARJMRAJLSHZ-HNNXBMFYSA-N	319.405	0.782	0	40	DCAB	
O=C(CNC(=O)c1cccc2[nH]ncc12)NCC(F)(F)F	58474840	UUYUZWNVFQHQFV-UHFFFAOYSA-N	300.240	0.971	0	40	DCAB	
O=C(Cn1cnnn1)NC1CCN(Cc2ccccc2F)CC1	58971398	PRIMMSQPFDWWIE-UHFFFAOYSA-N	318.356	0.593	0	40	DCAB	
O=C(CNC(=O)c1cc[nH]n1)Nc1ccc(-n2cccn2)cc1	69386455	CKHQQTKKRLOKLF-UHFFFAOYSA-N	310.317	0.964	0	40	DCAB	
Cc1cnn(C[C@@H]2CN(CC(=O)Nc3cc(C)no3)CCO2)c1	69452077	FJUNODMLTMKPDU-ZDUSSCGKSA-N	319.365	0.827	0	40	DCAB	
CCOCCN1CCN(c2ccc3nnnn3n2)C[C@H]1CC	69697907	FJBLVSVZCNHDNL-GFCCVEGCSA-N	305.386	0.456	0	40	DCAB	
CCN1CCC[C@@H]1[C@@H]1CCCN1C(=O)[C@@H]1CCS(=O)(=O)C1	69699925	ZXJQMAQVELKZHL-MCIONIFRSA-N	314.451	0.896	0	40	DCAB	
O=C(CN1C(=O)CNC1=O)N1CCC(c2ccccc2)CC1	71795938	CDYGDLFWSBOCGR-UHFFFAOYSA-N	301.346	0.944	0	40	DCAB	
CN1CCC2(CC1)OC[C@@H](C(=O)O)N2C(=O)Cc1ccccc1	71979970	HAMATSZLWMIRRK-AWEZNQCLSA-N	318.373	0.963	0	40	DCAB	
Cc1noc([C@@H]2CCCN(S(=O)(=O)N3CCOCC3)C2)n1	72363998	MPXOCSDZUHGQFB-LLVKDONJSA-N	316.383	0.134	0	40	DCAB	
CNC(=O)c1cn[nH]c1[C@]1(C)CCCN(C(=O)c2cc[nH]n2)C1	72388742	FWDLXIZKWPMWTA-OAHLLOKOSA-N	316.365	0.686	0	40	DCAB	
NC(=O)c1cccc(C(=O)N2CCN([C@@H]3CCC[C@@H]3O)CC2)c1	84364139	AWSMWFULVFWJMK-CABCVRRESA-N	317.389	0.457	0	40	DCAB	
CN1CCO[C@@H](C(=O)N2CCN(c3ccncc3Cl)CC2)C1	95437771	NYHYNQXHFWVUSN-CQSZACIVSA-N	324.812	0.714	0	40	DCAB	
CC(=O)NCc1noc2c1CN(C(=O)c1cnccn1)CC2	96084840	VRYONJHWYXXLOJ-UHFFFAOYSA-N	301.306	0.299	0	40	DCAB	
O=C(O)c1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@](CO)(O4)[C@@H]3C2=O)cc1	100187996	QEFAKEKZWPNTQW-CENBSLRLSA-N	315.281	0.190	0	40	DCAB	
O=C(CCNC(=O)c1cnccn1)NC[C@@H]1C[C@H]2C=C[C@H]1C2	101729663	PVMQSFUNNGUIBW-AVGNSLFASA-N	300.362	0.925	0	40	DCAB	
C/C=C\C(=O)OCCN1CCN(CCOC(=O)/C=C/C)CC1	104356516	WWISGWIJCZCZFE-CIIODKQPSA-N	310.394	0.843	0	40	DCAB	
Cc1ccc(NCc2cnc3n2CCN(C(N)=O)CC3)nn1	107081151	JIISJMCZEABRML-UHFFFAOYSA-N	301.354	0.530	0	40	DCAB	
CN(C)c1cncc(O[C@@H]2CCN(C(=O)c3cnccn3)C2)n1	225401905	GYVYPYKSUIMVRY-LLVKDONJSA-N	314.349	0.626	0	40	DCAB	
CCOC(=O)Cc1csc(NC(=O)c2cc(O)ncn2)n1	225523609	WAPVDBCUNKBBQY-UHFFFAOYSA-N	308.319	0.997	0	40	DCAB	
Cc1cc(C)n(CCCNC(=O)CNC(=O)c2ccn(C)n2)n1	226743593	UJUIPNLNNINEGF-UHFFFAOYSA-N	318.381	0.170	0	40	DCAB	
O=C(c1cc(-c2ccco2)n[nH]1)N1CC(N2C(=O)CNC2=O)C1	244970183	HNEKFUHWEOLXNS-UHFFFAOYSA-N	315.289	0.046	0	40	DCAB	
c1cnc(N2CC3(CC[C@@H](CN4CCOCC4)CO3)C2)nc1	247953448	KYKJQMMKHIXXBC-AWEZNQCLSA-N	304.394	0.794	0	40	DCAB	
Cc1cnc(C(=O)N[C@@H]2CC[C@@H](n3ccnc3C)[C@@H]2O)cn1	257233612	GPZBYKRAZPORLJ-MRVWCRGKSA-N	301.350	0.784	0	40	DCAB	
Cc1ccn(CCC(=O)N[C@@H]2CC[C@@H](n3ccnc3)[C@@H]2O)n1	257244250	IKMQXBWAHZNVQD-UMVBOHGHSA-N	303.366	0.659	0	40	DCAB	
CCOC(=O)CCN1N=N[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21	409081691	HPBYVNLUKDXWKT-OLZOCXBDSA-N	316.317	0.933	0	40	DCAB	
CCOC(=O)C[C@](C)(NCC(=O)NC(N)=O)c1ccccc1	521393963	CMVSLHFNCPXFRR-HNNXBMFYSA-N	307.350	0.640	0	40	DCAB	
C[C@@H]1Oc2cc(F)ccc2[C@H]1NC(=O)CCn1ncn(C)c1=O	564595286	XEZVPCXANNQWRW-XPTSAGLGSA-N	320.324	0.749	0	40	DCAB	
O=C1CCCN1C[C@@H]1CCC2(CN(C(=O)[C@H]3CCOC3)C2)OC1	575403130	DJKHVVVJBAUFOP-KBPBESRZSA-N	322.405	0.653	0	40	DCAB	
CC(C)Cc1nnc(N2C(=O)N[C@@H]3CS(=O)(=O)C[C@H]32)s1	575424570	UDQPFHYZLGCKNG-HTQZYQBOSA-N	316.408	0.432	0	40	DCAB	
CCCN1C[C@@H]2[C@H](C1)C(=O)NC21CCN(c2cnccn2)CC1	585106095	LGFSELSSZSTJOL-UONOGXRCSA-N	315.421	0.903	0	40	DCAB	
O=c1ccc(C2CC2)nn1CC1CCN([C@H]2COC[C@@H]2O)CC1	585505341	PAVQVQSGRLDRRH-HOTGVXAUSA-N	319.405	0.592	0	40	DCAB	
CC(C)N1C[C@@]2(CCN(C(=O)c3cnco3)C2)COCC1=O	2037984306	XCSHEHBTSVHKGN-HNNXBMFYSA-N	307.350	0.774	0	40	DCAB	
Cc1ncsc1C(=O)N1CC[C@H]2COCC(=O)N(C)[C@H]2C1	2037985868	ZEVYFLRCDPCKAX-QWRGUYRKSA-N	309.391	0.771	0	40	DCAB	
COc1cnc(O[C@H]2CCN(c3nccc(N(C)C)n3)C2)nc1	2087128239	LECVQNBNKZAXFL-NSHDSACASA-N	316.365	0.999	0	40	DCAB	
O=C(OCC(=O)N1CCNC1=O)c1c[nH]nc1-c1ccccc1	12538991	TVKNKGJOTFQWNP-UHFFFAOYSA-N	314.301	0.785	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)N(C)Cc2cc(C)on2)o1	25139147	MNXFLJRPMPZQFX-UHFFFAOYSA-N	313.335	0.756	0	40	DCAB	
COC(=O)[C@]1(C)N[C@@H](c2ccccc2F)[C@H]2C(=O)N(C)C(=O)[C@H]21	4883663	LTCQVMPLFLONCN-CENBSLRLSA-N	320.320	0.633	0	40	DCAB	
O=C(Cn1nnn(-c2cccs2)c1=O)Nc1cccnc1	44893635	HFBRTASZCNVICY-UHFFFAOYSA-N	302.319	0.524	0	40	DCAB	
COc1ccccc1CCNC(=O)C(=O)Nc1c[nH]ccc1=O	44901381	OCPJTYOVJDRLIP-UHFFFAOYSA-N	315.329	0.681	0	40	DCAB	
CCCN(CC)c1ccc(C(=O)NCCS(N)(=O)=O)cc1	58342538	FOYPNCXNUHROPH-UHFFFAOYSA-N	313.423	0.941	0	40	DCAB	
C[C@H]1CN(C(=O)Cn2ncc(Cl)c(Cl)c2=O)CCO1	11229699	PFBFIYWIJZCDSF-ZETCQYMHSA-N	306.149	0.797	0	40	DCAB	
Cc1ccc(OCC(=O)N2CC[C@@H](NS(C)(=O)=O)C2)cc1	116835471	LZQLCDHXKSNWKH-GFCCVEGCSA-N	312.391	0.524	0	40	DCAB	
Cn1cnc(S(=O)(=O)NC[C@H]2CCN(C3CC3)C2)c1Cl	37989558	ZQKVWVYHOIWBJU-SECBINFHSA-N	318.830	0.836	0	40	DCAB	
COC(=O)c1sccc1S(=O)(=O)N1CCC[C@@H]1C(N)=O	12934289	JWLSEXWRMHYYCG-SSDOTTSWSA-N	318.376	0.173	0	40	DCAB	
CCn1c(=O)c2c(=O)cc(N)[nH]c2n(Cc2ccccc2)c1=O	3886202	CZPYMWWBKWCSGA-UHFFFAOYSA-N	312.329	0.502	0	40	DCAB	
CC(C)N1C[C@H](C(=O)NCCNC(=O)OC(C)(C)C)CC1=O	65411677	KLGSJNRSJXADSR-LLVKDONJSA-N	313.398	0.884	0	40	DCAB	
CCOc1ncnc2c1CN(CCCN1C(=O)CNC1=O)CC2	65457919	WJMMHEDAJNJPKI-UHFFFAOYSA-N	319.365	0.175	0	40	DCAB	
COC[C@@H](C)NC(=O)Cn1cc(Br)ccc1=O	14124121	SLWVMKOFXOWXQT-MRVPVSSYSA-N	303.156	0.762	0	40	DCAB	
O=C(CN1CSCC1=O)Nc1ccc(-n2cnnn2)cc1	6880401	OXMAGNXUGVSBGC-UHFFFAOYSA-N	304.335	0.134	0	40	DCAB	
CCc1nnc2n1CCN(CC(=O)Nc1cc(C)nn1C)C2	71871947	NSZROHNAZBKZGD-UHFFFAOYSA-N	303.370	0.337	0	40	DCAB	
C[C@@H](C(=O)NC(N)=O)N1CCCN(C(=O)CC2CCCC2)CC1	69615897	GYHSTQQDJORDOO-LBPRGKRZSA-N	324.425	0.684	0	40	DCAB	
C[C@H](O)CN1CCN(CCC(=O)N2CCc3ccccc32)CC1	69922963	NBIXUPLQMAFTHO-HNNXBMFYSA-N	317.433	0.964	0	40	DCAB	
COCCS(=O)(=O)NCCNC(=O)c1ccc(C)c(F)c1	72230479	WCQPFPGISIWQPT-UHFFFAOYSA-N	318.370	0.430	0	40	DCAB	
CCn1cc(S(=O)(=O)N[C@H]2CN(C(C)C)C[C@@H]2C)cn1	76058701	HSYBLVFYODAFGQ-AAEUAGOBSA-N	300.428	0.910	0	40	DCAB	
O=C1NC(=O)C(/C=C2/Sc3ccccc3NC2=O)C(=O)N1	409089012	MNZVPDQLWKFXMM-WEVVVXLNSA-N	303.299	0.597	0	40	DCAB	
COc1ccc2c(c1)OC[C@H]2CC(=O)N1C[C@@H](O)[C@H](OC)C1	518706607	NLPPHKNDHXBBIH-WDBKCZKBSA-N	307.346	0.779	0	40	DCAB	
CNc1cc([C@H]2CCN2S(=O)(=O)c2cnn(C)c2)nc(C)n1	72387632	WOOCRQBATHGARY-GFCCVEGCSA-N	322.394	0.696	0	40	DCAB	
CCOC(=O)C1=C(C)N=C(NN)N[C@H]1c1ccc(O)c(OC)c1	33728453	AZSSLESZYJSTAF-ZDUSSCGKSA-N	320.349	0.702	0	40	DCAB	
CN1C(=O)CO[C@@H](C(=O)N2CCOCC2)[C@H]1c1ccccc1	72237923	LPXNOBPHHLOIIU-HUUCEWRRSA-N	304.346	0.444	0	40	DCAB	
Cc1ccc(S(=O)(=O)NC[C@@H]2CCS(=O)(=O)C2)s1	44457609	CVCYUZWBRLKENZ-VIFPVBQESA-N	309.434	0.770	0	40	DCAB	
COc1cccc(OC)c1CNC(=O)CCN1C(=O)CCC1=O	225873397	FRZLFDOFEMOYMH-UHFFFAOYSA-N	320.345	0.859	0	40	DCAB	
CS(=O)(=O)CC[C@@H](N)C(=O)N1CCc2c(Cl)cccc21	195544364	XHEYVUZKUIGRQQ-LLVKDONJSA-N	316.810	0.991	0	40	DCAB	
CC[C@@H](C)c1noc([C@@H]2CCCN(C(=O)Cn3cnnn3)C2)n1	40714788	FHXRQBFYSVLZMU-GHMZBOCLSA-N	319.369	0.976	0	40	DCAB	
COCCNC(=O)C[C@H]1C[C@H]2CN(Cc3cnn(C)c3)C[C@H]2O1	96219162	CKTCBJPJTDVGQX-RRFJBIMHSA-N	322.409	0.162	0	40	DCAB	
O=S(=O)(C1CC1)N1CC[C@@H]2CN(c3ncccn3)CC[C@H]21	96249199	VNGPFMFZNPHXNQ-DGCLKSJQSA-N	308.407	0.869	0	40	DCAB	
O=C(N1CCCC1)N1CCO[C@@H]2[C@H](Cn3cnnc3)CC[C@H]21	96082675	VVQUGJIQQPKRHR-BFHYXJOUSA-N	305.382	0.973	0	40	DCAB	
COc1c[nH]c(C(=O)NCCc2nnc3ccccn23)cc1=O	524734669	ARCSFSOSRJIZFS-UHFFFAOYSA-N	313.317	0.399	0	40	DCAB	
CN(C)C(=O)CO[C@@H]1CSC2(C1)CN(Cc1cnn(C)c1)C2	248034865	UNPVDADBBFBNIZ-ZDUSSCGKSA-N	324.450	0.585	0	40	DCAB	
C[C@@H](O)CN1CCN(S(=O)(=O)Cc2cccc(F)c2)CC1	85467241	HKWHGKKQZZCWQH-GFCCVEGCSA-N	316.398	0.654	0	40	DCAB	
C[C@@]1(O)CN(Cc2nccs2)CC[C@H]1n1ccc(O)nc1=O	257320192	VVRMGKHDQAGEOE-QMTHXVAHSA-N	322.390	0.603	0	40	DCAB	
CNC(=O)C[C@H]1CN(C(=O)c2cocn2)Cc2cccn2C1	585099061	HCRNEGZUZKMRPF-LLVKDONJSA-N	302.334	0.884	0	40	DCAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)c2cnc(C(C)C)nc2C)[C@@H]1O	585286604	NARPSSJDLZGDPS-MCIONIFRSA-N	323.393	0.755	0	40	DCAB	
NC(=O)[C@H]1CCN(C(=O)[C@@H]2CCCN(c3ncccn3)C2)C1	53894061	GIVLSITXVLGBBE-NWDGAFQWSA-N	303.366	0.027	0	40	DCAB	
O=c1[nH]cc(S(=O)(=O)Nc2ccccc2Cl)c(=O)[nH]1	5187536	BFZXBQHZWMHXCD-UHFFFAOYSA-N	301.711	0.517	0	40	DCAB	
O=C(Cc1csc(NC(=O)c2ccc[nH]c2=O)n1)NC1CC1	12422958	VIWRRUKHKMBWHP-UHFFFAOYSA-N	318.358	0.905	0	40	DCAB	
O=C(Cn1ncc(Cl)c(Cl)c1=O)NC[C@H]1CCCO1	3344026	MDWFPVJSBLOJOK-SSDOTTSWSA-N	306.149	0.845	0	40	DCAB	
CCN=c1ccnc(N2CCN(c3ccn4nccc4n3)CC2)[nH]1	1889138937	VHQAHSVFQZDLRJ-UHFFFAOYSA-N	324.392	0.700	0	40	DCAB	
CS(=O)(=O)NCCn1nc(-c2ccc(F)cc2)ccc1=O	9844582	BCZGEQLXDISAQT-UHFFFAOYSA-N	311.338	0.599	0	40	DCAB	
CN(C)S(=O)(=O)N1CCC2(CC1)C[C@H](N1CCCC1)CO2	2055837438	ANBUEMWESSCHBO-ZDUSSCGKSA-N	317.455	0.512	0	40	DCAB	
O=C(CN1C(=O)CCC1=O)NC[C@H](c1ccco1)n1cccn1	575612505	ASNXMSPAXHFCSL-LLVKDONJSA-N	316.317	0.331	0	40	DCAB	
CS(=O)(=O)Cc1cccc(C(=O)N[C@@H]2CCCCNC2=O)c1	40521783	HHEUHISIJAOZCX-CYBMUJFWSA-N	324.402	0.630	0	40	DCAB	
Cn1c(=O)ccn(CC(=O)N2CCCCc3ccccc32)c1=O	40548602	RWXCGWQYBGGGFJ-UHFFFAOYSA-N	313.357	0.917	0	40	DCAB	
COc1ccc(C(=O)N2CCC2)cc1S(=O)(=O)NC1CC1	32780930	QLRHYOKHQIIJMW-UHFFFAOYSA-N	310.375	0.982	0	40	DCAB	
COc1ccccc1CN(C)C(=O)Cn1ccc(=O)[nH]c1=O	52949746	FQDMYFIQGRRWOG-UHFFFAOYSA-N	303.318	0.204	0	40	DCAB	
O=C(Cc1noc2ccccc12)NC[C@@H]1CCS(=O)(=O)C1	42383725	KWHAIMCEJHPTGV-JTQLQIEISA-N	308.359	0.921	0	40	DCAB	
Cc1cc(C)cc(NC(=O)C[C@H](NCCOCCO)C(=O)O)c1	4939652	LGRPBDNARQNGFK-AWEZNQCLSA-N	324.377	0.684	0	40	DCAB	
CCS(=O)(=O)N1CCC[C@@H](C(=O)NC[C@H]2CCCO2)C1	7991328	TYICPZVACOFTOP-VXGBXAGGSA-N	304.412	0.343	0	40	DCAB	
COc1ccc(C)cc1NC(=O)CSc1nncc(=O)n1N	12348343	JWFZXHVGWQWQBN-UHFFFAOYSA-N	321.362	0.400	0	40	DCAB	
COc1ccc(CN(C)C(=O)CN2C(=O)CN(C)C2=O)cc1F	12798533	OOQGTLIZOZORRN-UHFFFAOYSA-N	323.324	0.687	0	40	DCAB	
C/C=C/C(=O)OCCN1CCN(CCOC(=O)/C=C/C)CC1	19369342	WWISGWIJCZCZFE-GGWOSOGESA-N	310.394	0.843	0	40	DCAB	
O=C(CN1CCN(Cc2ccc(F)cc2)CC1)N1CCOCC1	20445125	GHSXIUGVSQLKGY-UHFFFAOYSA-N	321.396	0.802	0	40	DCAB	
CNC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	22273337	BXQXYQOTSQUMCA-UHFFFAOYSA-N	321.196	0.961	0	40	DCAB	
COc1ccc(CNC(=O)C(=O)NCC2CCN(C)CC2)cc1	22999014	KUZPPYJSRMLAJI-UHFFFAOYSA-N	319.405	0.769	0	40	DCAB	
CN(C)S(=O)(=O)N1CCN(C(=O)c2ccccc2F)CC1	25205918	TUJLZBIPDNDFJZ-UHFFFAOYSA-N	315.370	0.390	0	40	DCAB	
C[C@H](NC(N)=O)C(=O)N1CCN(CCOc2ccccc2)CC1	25397785	JYRRMIJWSRVUMC-ZDUSSCGKSA-N	320.393	0.266	0	40	DCAB	
CCNC(=S)N1CCN(c2ncnc3c(C)nn(C)c23)CC1	28559319	CUSIUWQVUZMVDL-UHFFFAOYSA-N	319.438	0.688	0	40	DCAB	
COc1cc2c(cc1OC)CN(C(=O)c1ccc(=O)[nH]n1)CC2	31034037	QHZLWZOFHVNPAN-UHFFFAOYSA-N	315.329	0.986	0	40	DCAB	
COc1ccccc1[C@@H](O)CNC(=O)N[C@@H](C)c1nncn1C	46962895	HFBDFJDUPSIRHJ-JQWIXIFHSA-N	319.365	0.918	0	40	DCAB	
CC(=O)N[C@H](C(=O)N1CCN(Cc2cc(C)no2)CC1)C(C)C	48263486	KKKQAGZKYPIGCP-HNNXBMFYSA-N	322.409	0.788	0	40	DCAB	
CN(C)C1CCN(C(=O)Cn2c(=O)n(C)c3ccccc32)CC1	65449042	IJQMUZXGOHVPBX-UHFFFAOYSA-N	316.405	0.893	0	40	DCAB	
NC(=O)[C@@H]1CCN(CC(=O)NCCCCc2ccccc2)C1	65553235	XBNOYNMJBQVJEU-OAHLLOKOSA-N	303.406	0.933	0	40	DCAB	
COc1ccc2c(c1)OC[C@H](C(=O)N1CCS(=O)CC1)C2	69368162	PRLCFVRGUQQWJR-GFCCVEGCSA-N	309.387	0.837	0	40	DCAB	
C[C@]1(c2ccccn2)NC(=O)N(CC(=O)N2CCCCC2)C1=O	69433425	LSZZIUBQWGZOHS-MRXNPFEDSA-N	316.361	0.861	0	40	DCAB	
CCc1noc([C@H](C)N2CCN(CCn3cncn3)CC2)n1	69443400	XVXGDJYHXDMLRG-LBPRGKRZSA-N	305.386	0.602	0	40	DCAB	
CC(C)NC(=O)c1ccc(NC(=O)N2CCNC(=O)C2)cc1	69780408	UAAITFXVQXVEAN-UHFFFAOYSA-N	304.350	0.789	0	40	DCAB	
Cc1cnn(C[C@@H]2CCCCN2CCN2C(=O)CNC2=O)c1	69976582	HRZFGUKEHWSJIS-ZDUSSCGKSA-N	305.382	0.598	0	40	DCAB	
Cn1cc(CN2CCO[C@@H](c3ccc(C(N)=O)cn3)C2)cn1	72388010	OTCDVQRTQVREQN-CQSZACIVSA-N	301.350	0.488	0	40	DCAB	
Cn1ncc(C(=O)Nc2cccnc2)c1CN1CCNCC1	77056245	WSRIWTVGICGIMP-UHFFFAOYSA-N	300.366	0.473	0	40	DCAB	
Cc1nc(N2CCC[C@@H](CNS(N)(=O)=O)C2)c2cc[nH]c2n1	80787466	ZBBBJJKTCGYKBB-JTQLQIEISA-N	324.410	0.276	0	40	DCAB	
O=S(=O)(Cc1ccccc1)N1CCN(C[C@@H](O)C2CC2)CC1	85467004	WLXYPXIGJUKUIA-MRXNPFEDSA-N	324.446	0.905	0	40	DCAB	
COCCCOc1ccccc1NC(=O)N(CCO)CCO	89410361	NYSOWQPORKVCKJ-UHFFFAOYSA-N	312.366	0.920	0	40	DCAB	
O=C(NCCN1CCOCC1)NC[C@H]1COC2(CCCC2)O1	95983778	LJFDRVHBDWOQRK-ZDUSSCGKSA-N	313.398	0.304	0	40	DCAB	
Cc1cc(S(=O)(=O)NC2CC2)ccc1OCC(=O)N(C)C	96193188	MZWWEOZOOJPBEU-UHFFFAOYSA-N	312.391	0.903	0	40	DCAB	
CCN1C[C@]2(CC1=O)CN(C(=O)NC)CCN(C(=O)C(C)C)C2	96262141	MYLZUQAPPMPBQX-INIZCTEOSA-N	324.425	0.365	0	40	DCAB	
O=C1NC(=O)[C@@H]2[C@@H]1[C@H]1CCCCN1[C@]21C(=O)Nc2ccccc21	103020874	RIMRKBFTWVRAFJ-XREXNNHRSA-N	311.341	0.591	0	40	DCAB	
Cn1c(=O)c2c(nc(OC[C@@H]3C[C@@H]4CC[C@@H]3C4)n2C)n(C)c1=O	104086435	MKLGXDBMDGNXER-MXWKQRLJSA-N	318.377	0.786	0	40	DCAB	
COCCN1C[C@H](NC(=O)c2cccn2C)[C@@H]2OCCC[C@@H]21	107204340	YDSJVFZZJYUDKN-YDHLFZDLSA-N	307.394	0.633	0	40	DCAB	
CCOC(=O)[C@]1(N)[C@H](c2ccc(F)cc2)[C@@H]1S(C)(=O)=O	218435210	RSPYTXSSTGQENQ-MDZLAQPJSA-N	301.339	0.597	0	40	DCAB	
CN(C)c1ccc(O[C@H]2CCN(C(=O)c3ncccn3)C2)nn1	225448983	XQWJJZJUDIFVPH-NSHDSACASA-N	314.349	0.626	0	40	DCAB	
O=C1N[C@@]2(O)C(=O)c3ccccc3[C@]2(O)N1c1cccc(O)c1	226761181	SOSVHHARGGATPT-HZPDHXFCSA-N	312.281	0.652	0	40	DCAB	
O=C1C[C@H]2c3ccccc3[C@H]1[C@H]1C(=O)N(c3ncn[nH]3)C(=O)[C@@H]21	245227776	PBKAZFMLMDKALA-ZBAXXZLZSA-N	308.297	0.764	0	40	DCAB	
Cc1cc(CC[C@H]2CN(C(=O)Cn3ccnc3)CCO2)ncn1	257276176	NSQLFBWHGRBHEN-HNNXBMFYSA-N	315.377	0.842	0	40	DCAB	
C[C@@]1(O)CN(C2CCOCC2)CC[C@H]1n1ccc(O)nc1=O	257307053	SXACWGRVRSCZKD-IUODEOHRSA-N	309.366	0.126	0	40	DCAB	
Cn1cc(C(=O)N2C[C@@H](O)[C@H](N3CCC(F)(F)CC3)C2)cn1	257319931	VUQOATOOWOEMHA-VXGBXAGGSA-N	314.336	0.337	0	40	DCAB	
CC(C)S(=O)(=O)N1CC[C@H](c2[nH]ncc2S(C)(=O)=O)C1	257326985	WZJAJBFWTROFQS-VIFPVBQESA-N	321.424	0.341	0	40	DCAB	
CO[C@@H](C)C(=O)Nc1cc(C(=O)O)cc(S(C)(=O)=O)c1	262750302	KHPGPUTUULPLOU-ZETCQYMHSA-N	301.320	0.762	0	40	DCAB	
COCC(=O)NC[C@@H]1CCC2(CN(C(=O)CC(C)C)C2)OC1	575404713	DBWBOJJZHHPQDX-ZDUSSCGKSA-N	312.410	0.803	0	40	DCAB	
O=C(NC1CC1)c1ncn2c1CC[C@@H](C(=O)N1CCCC1)C2	2055713646	QQRSILGCCGMKPP-LLVKDONJSA-N	302.378	0.960	0	40	DCAB	
Cc1ccccc1NC(=O)CSc1nnc2n(N)cnn12	1438042	WXECSMJDOJZYIT-UHFFFAOYSA-N	303.351	0.679	0	40	DCAB	
O=c1[nH]c2ccc(S(=O)(=O)NCc3ccccn3)cc2o1	6227782	ZZBGRLNDUBAKNF-UHFFFAOYSA-N	305.315	0.995	0	40	DCAB	
CS(=O)(=O)N1CC[C@]2(CCC[C@@H]2C(=O)N2CCOCC2)C1	108532175	HBSFGHGTLBHAAG-TZMCWYRMSA-N	316.423	0.297	0	40	DCAB	
Cc1ccc(-c2n[nH]c(NCCN3CCNCC3)nc2=O)cc1	27299497	GTSVAXWNDPXMHI-UHFFFAOYSA-N	314.393	0.457	0	40	DCAB	
COCCCNC(=O)CN(C)C(=O)COc1ccccc1C	58304859	ZNAFQOZZIWNMCM-UHFFFAOYSA-N	308.378	0.985	0	40	DCAB	
CS(=O)(=O)c1cccc(OCC(=O)Nc2ccc[nH]c2=O)c1	58434307	BNKXGPWIGKCIHB-UHFFFAOYSA-N	322.342	0.796	0	40	DCAB	
CC(=O)N1CCN([C@H](C)C(=O)NCCc2cccs2)CC1	36390170	MBBMNGZUFLCMFV-GFCCVEGCSA-N	309.435	0.959	0	40	DCAB	
COC(=O)[C@@H]1C[C@@H](O)CN1CC(=O)Nc1cccc(OC)c1	71892893	VFVMHITVJPHBOT-YPMHNXCESA-N	308.334	0.242	0	40	DCAB	
C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)c1n[nH]c(=O)c2ccccc12	71808786	HVUYSYRFNCSINP-ZJUUUORDSA-N	314.345	0.649	0	40	DCAB	
NC(=O)NCCCC(=O)N1CCN(c2ccccc2F)CC1	9613735	PRYIYPZAQKMYON-UHFFFAOYSA-N	308.357	0.923	0	40	DCAB	
O=C(Nc1nccs1)[C@H]1CC(=O)N(CCN2CCOCC2)C1	69229343	LDQSDQXRGKVYMQ-NSHDSACASA-N	324.406	0.262	0	40	DCAB	
CC(C)N(CCS(C)(=O)=O)C(=O)NCc1ccn(C)c1	95982146	JXWHXKQPQNNHBU-UHFFFAOYSA-N	301.412	0.990	0	40	DCAB	
C[C@@H]1CCc2sc(C(=O)N3C[C@H](O)C[C@@H]3C(N)=O)cc2C1	89930078	QAIWWQKQSUDIKB-FBIMIBRVSA-N	308.403	0.934	0	40	DCAB	
O=C(CCCNc1ncccn1)N[C@@H]1CCc2nccn2C1	75572959	HDQCCXXNTQGNMM-GFCCVEGCSA-N	300.366	0.996	0	40	DCAB	
NS(=O)(=O)C[C@H]1CCN(C(=O)N[C@@H]2C[C@H]2C(F)(F)F)C1	1548451803	GTRTVFLLCVDYDX-XLPZGREQSA-N	315.317	0.257	0	40	DCAB	
CCN(C)S(=O)(=O)c1cncc(Cl)c1N1CCNCC1	72210725	CAZUUMFYFUHYJU-UHFFFAOYSA-N	318.830	0.785	0	40	DCAB	
COCCNC(=O)[C@H]1OCC(=O)N(C)[C@@H]1c1cccc(F)c1	72241734	BCEFHZGDFRJOIQ-KGLIPLIRSA-N	310.325	0.487	0	40	DCAB	
CCOC(=O)c1cnn(-c2ccc3nnc(CC)n3n2)c1N	72206512	RQFPJCUQKQEQOJ-UHFFFAOYSA-N	301.310	0.631	0	40	DCAB	
Cc1cnn(C)c1S(=O)(=O)NC[C@@H](C(=O)O)c1ccccc1	569443501	XVWBTIZGOQCJKX-GFCCVEGCSA-N	323.374	0.875	0	40	DCAB	
CN(C[C@@H]1Cc2ccccc2CO1)C(=O)c1ccc(=O)n(C)n1	225787942	UYSKDVGCMKXMKJ-AWEZNQCLSA-N	313.357	0.994	0	40	DCAB	
Cc1conc1NC(=O)[C@@H]1OCC(=O)N(C)[C@@H]1c1ccccc1	571691848	PTBZMMYOSNABRV-ZIAGYGMSSA-N	315.329	1.520	0	40	DCAB	
O=C1CC[C@@H](C(=O)N2CCC(Oc3cnsn3)CC2)CN1	618257594	YUQMEFIMYUJPBE-SECBINFHSA-N	310.379	0.434	0	40	DCAB	
O=C(CCO)N1CCO[C@@H]2C[C@H](COc3ccccn3)C[C@@H]21	96250545	LPCDDLOHFBWPQV-HZSPNIEDSA-N	306.362	0.849	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@]2(CCN(Cc3cccnc3)C2=O)C1	96224335	FNBAMDBPZHWJFV-OAHLLOKOSA-N	323.418	0.856	0	40	DCAB	
CN1CCO[C@H](C(=O)N2CCN(c3ccncc3Cl)CC2)C1	95437770	NYHYNQXHFWVUSN-AWEZNQCLSA-N	324.812	0.714	0	40	DCAB	
CS(=O)(=O)N1CCC2(CC[C@@H](C(=O)N3CCCO3)O2)CC1	96111145	XKJLIZSOZVWVOO-NSHDSACASA-N	318.395	0.124	0	40	DCAB	
O=C(c1ccncc1)N1CCc2nnc(Cn3cccn3)n2CC1	96259884	SBNVNPKFYTYOBU-UHFFFAOYSA-N	323.360	0.616	0	40	DCAB	
O=C(NCCCO)[C@H]1CC(=O)N(c2n[nH]c3ccccc23)C1	95475092	CMYFPCUOMQFUCO-JTQLQIEISA-N	302.334	0.414	0	40	DCAB	
CC(C)C[C@@H](C(=O)NCC[S@](C)=O)N1CCCCC1=O	96461580	RTGIDBSQHQEXHG-FKIZINRSSA-N	302.440	0.908	0	40	DCAB	
CN1CCC[C@](C)(C(=O)N2CC[C@](O)(CN3CCCC3)C2)C1	257243511	IHILWRBKLDRXBH-IRXDYDNUSA-N	309.454	0.778	0	40	DCAB	
CNC(=O)[C@]1(C)CN(C(=O)CCc2nnc(C(C)C)o2)CCO1	257252962	JWXMVBPTVONIMP-HNNXBMFYSA-N	324.381	0.489	0	40	DCAB	
O=C(O)CNC(=O)c1ccc(NC(=O)C[C@@H]2CCOC2)cc1	362752549	NKBZMNNUVMPJPV-JTQLQIEISA-N	306.318	0.866	0	40	DCAB	
O=C(Cc1ccc(Cl)cc1Cl)N[C@@H]1COC[C@@H](O)[C@H]1O	585283536	BOYNEVDLRUISQF-WZRBSPASSA-N	320.172	0.773	0	40	DCAB	
COC(=O)[C@@H]1Cc2nc[nH]c2[C@H](c2c(CO)cnc(C)c2O)N1	27639258	SQQRDIAUTMZIQN-GWCFXTLKSA-N	318.333	0.088	0	40	DCAB	
C[C@H](NC(=O)[C@@H]1CCC(=O)NC1)c1nnc2n1CCCCC2	69350115	RMGHHVUWBSEXLF-WDEREUQCSA-N	305.382	0.708	0	40	DCAB	
Cc1noc([C@@H]2CCCN(C(=O)C3=NN(C)C(=O)CC3)C2)n1	54121415	AXJKCFCXWJMFEZ-SNVBAGLBSA-N	305.338	0.692	0	40	DCAB	
CCc1nnsc1C(=O)N1CCC(NS(C)(=O)=O)CC1	58054889	LFNICFRSOUZGBY-UHFFFAOYSA-N	318.424	0.254	0	40	DCAB	
COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@H]2CCCC3CCC[C@@H]1N32	5759404	PUSOSPKVIFCHMP-LZJXMMRTSA-N	309.362	0.923	0	40	DCAB	
O=C(CSc1ncn[nH]1)N1CCN(C(=O)c2ccco2)CC1	5737284	NMVCFMYHTWKPCY-UHFFFAOYSA-N	321.362	0.474	0	40	DCAB	
CC(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C[C@H]1OC(C)=O	13415738	MCRKABDCFOWPHD-LVEBTZEWSA-N	316.306	0.507	0	40	DCAB	
COc1ccc(S(=O)(=O)NCC(=O)NC(C)C)cc1OC	17332700	UWFUKIZFEKDBJS-UHFFFAOYSA-N	316.379	0.507	0	40	DCAB	
CCn1nccc1C(=O)N1CCO[C@H](C(=O)N2CCCCC2)C1	19747176	YKGGNHINAAQNNA-AWEZNQCLSA-N	320.393	0.757	0	40	DCAB	
C[C@@H]1CN(C(=O)C[C@H]2CSc3nccc(=O)n32)C[C@@H](C)O1	14030939	CEHKDKGCFYOZBU-MXWKQRLJSA-N	309.391	0.916	0	40	DCAB	
CN(C)c1ccnc(N2CCN(c3nccn4nccc34)CC2)n1	1889134470	SOXNZXOSFJAAEG-UHFFFAOYSA-N	324.392	0.912	0	40	DCAB	
Cn1cccc1CN1C[C@@H]2OCC(=O)N(C3CCOCC3)[C@H]2C1	2037845698	GYJXAFULVYOAPS-HOTGVXAUSA-N	319.405	0.616	0	40	DCAB	
Cn1cc(N2C[C@]3(CCN(C(=O)C4CC(O)C4)C3)CC2=O)cn1	1615067245	FOUYHWCQCSBBJS-IJGSQOGDSA-N	318.377	0.146	0	40	DCAB	
COc1cc(N2CCN(CC(=O)N3CCCC3)CC2=O)ccn1	2086856591	BYUVFSWUKBKEEP-UHFFFAOYSA-N	318.377	0.361	0	40	DCAB	
COc1c(C)ccc(NC(=O)Cn2ccc(=O)[nH]c2=O)c1C	40510843	OUYUDNRZUMPTSX-UHFFFAOYSA-N	303.318	0.801	0	40	DCAB	
C[C@H](NC(=O)CSc1n[nH]c(=O)[nH]c1=O)[C@H]1C[C@H]2CC[C@H]1C2	102181522	QYRXYOSFSMCGSU-AATLWQCWSA-N	324.406	0.491	0	40	DCAB	
CCN1C[C@@H](C(=O)NCc2nncn2-c2ccccc2)CC1=O	42496483	GYNRDNGSAHDEFO-LBPRGKRZSA-N	313.361	0.752	0	40	DCAB	
O=C(NCCNc1ncccn1)NC[C@H](O)c1ccccc1	43049700	CVIIBNDDYRRNQW-ZDUSSCGKSA-N	301.350	0.921	0	40	DCAB	
C[C@@H]1CN(C[C@@H](O)Cn2ncc3ccccc3c2=O)C[C@@H](C)O1	106830529	MBNRMGZISLNHAU-UMVBOHGHSA-N	317.389	0.867	0	40	DCAB	
C[C@@H](NC(=O)N1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1)C(=O)N(C)C	107150184	ZREHBRVVGWDLPT-QPSCCSFWSA-N	322.453	0.979	0	40	DCAB	
Cc1nn(C)c(Cl)c1C(=O)NCC1(C(N)=O)CCOCC1	57007526	VRZWGLGGPGUZMG-UHFFFAOYSA-N	314.773	0.394	0	40	DCAB	
O=C(CN1CCN(c2ccccc2)CC1)NC(=O)NC1CC1	35278856	CDLYFSOTSTVIQM-UHFFFAOYSA-N	302.378	0.797	0	40	DCAB	
N=C(N)NCCC[C@@H](NC(=S)NC1CCCCC1)C(=O)O	6659972	AVWOTDUBEKUHBR-SNVBAGLBSA-N	315.443	0.500	0	40	DCAB	
CS(=O)(=O)NCCN1C[C@@H](O)C[C@H]1c1cc(F)ccc1F	108128416	WKVMRGDVTBQZAA-GWCFXTLKSA-N	320.361	0.622	0	40	DCAB	
CCS(=O)(=O)N1CCC(C(=O)N[C@@H]2CCCN(C)C2)CC1	58265250	ZHYNDBYEYMIAGL-CYBMUJFWSA-N	317.455	0.259	0	40	DCAB	
CS(=O)(=O)NCCCNC(=O)[C@@H]1COc2ccccc2C1	44907883	SLRQOPZFTFLEFW-LBPRGKRZSA-N	312.391	0.293	0	40	DCAB	
Cn1nc(C(=O)NCC(=O)Nc2ccc(F)c(F)c2)ccc1=O	23079882	RGEDOBJHLLVFPC-UHFFFAOYSA-N	322.271	0.427	0	40	DCAB	
CN(C)C(=O)CNC(=O)Nc1ccc(N2CCOCC2)nc1	48070503	CWCJBIJRWJTTAR-UHFFFAOYSA-N	307.354	0.128	0	40	DCAB	
COc1ccc([C@@H](C)NC(=O)CN(C)S(C)(=O)=O)cc1F	46041804	ZKGAHBDNUJGGIC-SECBINFHSA-N	318.370	0.903	0	40	DCAB	
O=C1NC(=O)[C@@H](CCC(=O)N2CCC[C@H](c3nccs3)C2)N1	72273461	ILTQQNPZSCIRSI-VHSXEESVSA-N	322.390	0.837	0	40	DCAB	
C[C@H]1CCCCN1CCNC(=O)[C@H]1CCCN1S(C)(=O)=O	60524345	DENVTQCCVNCDAK-QWHCGFSZSA-N	317.455	0.401	0	40	DCAB	
COC(=O)[C@H]1[C@@H](c2cccnc2)[C@@H](C(=O)OC)C(=O)C[C@]1(C)O	3903533	AIIYGGXNHFQOGB-JFILPPLUSA-N	321.329	0.467	0	40	DCAB	
O=C1[C@@H]2CCCN2C(=O)N1C[C@H](O)COCc1ccccc1	65552824	XGUGTMWPAWUBFT-KBPBESRZSA-N	304.346	0.991	0	40	DCAB	
COC[C@H](C)NC(=O)[C@H](C)NS(=O)(=O)c1ccc(F)cc1	27472590	BSJJCUWSJQMJJN-UWVGGRQHSA-N	318.370	0.644	0	40	DCAB	
CC(C)CN(C(=O)CCn1cc(S(N)(=O)=O)cn1)C(C)C	66645724	QZYLKRPAHNJYKR-UHFFFAOYSA-N	316.427	0.814	0	40	DCAB	
COC(=O)[C@@H](Nc1ccn(CC(N)=O)n1)c1ccc(F)cc1	97162135	JFKAOPJXNDWDHP-ZDUSSCGKSA-N	306.297	0.834	0	40	DCAB	
O=C1CCN(C(=O)c2ccc(OCC(F)(F)F)nc2)CCN1	71839560	DUCGLKWXALYNOH-UHFFFAOYSA-N	317.267	0.985	0	40	DCAB	
CCN1CCN(C(=O)[C@@H](C)N2CCc3cncnc3C2)CC1	71859660	XXZMGKMFSADUFL-CYBMUJFWSA-N	303.410	0.387	0	40	DCAB	
O=c1n(CCCNS(=O)(=O)CCCF)nc2n1CCCC2	72307539	HBWPCLXMSAMDNI-UHFFFAOYSA-N	320.390	0.050	0	40	DCAB	
COc1cccc(F)c1C(=O)NCCCNS(C)(=O)=O	83975808	YSAONHVWKCHLES-UHFFFAOYSA-N	304.343	0.503	0	40	DCAB	
CSCC[C@H](NC(N)=O)C(=O)N1CCN(CC(C)C)CC1	72657474	WSMSTLKOPQYJQI-LBPRGKRZSA-N	316.471	0.577	0	40	DCAB	
COc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(CO)C(=O)O)cc1	218074249	SUFHVOPXKWEQEE-LOWVWBTDSA-N	300.332	0.269	0	40	DCAB	
CCS(=O)(=O)N1CCC[C@H](c2[nH]ncc2S(C)(=O)=O)C1	72369548	CELDNKLIRHFFRB-VIFPVBQESA-N	321.424	0.342	0	40	DCAB	
Cc1cncn1CC(=O)NS(=O)(=O)c1ccc2c(c1)CCO2	529009210	MFXGTJLPVQFGCR-UHFFFAOYSA-N	321.358	0.632	0	40	DCAB	
CN(C)CCNC(=O)c1cc2c([nH]c1=O)CC(C)(C)CC2=O	49545963	NZUCIUHRVZTDRO-UHFFFAOYSA-N	305.378	0.821	0	40	DCAB	
C[C@@H](C(=O)N[C@@H]1CCC[C@H]1O)N1C(=O)[C@H]2CCCC[C@H]2C1=O	331799356	LPZVQXVORJMEER-KIJLLGNVSA-N	308.378	0.580	0	40	DCAB	
CC(C)NC(=O)[C@@H]1C[C@H]2OCCN(Cc3cnn(C)c3)[C@@H]2C1	96056688	JVRIENHSBRWCCS-RRFJBIMHSA-N	306.410	0.924	0	40	DCAB	
CCOC(=O)c1c(C)n([C@@H](CCSC)C(=O)O)c[n+]1[O-]	95532068	IYUMJFKWTYCZEW-VIFPVBQESA-N	302.352	0.985	0	40	DCAB	
C[C@@H]1CN(S(=O)(=O)c2ccc(F)cc2)C[C@]12CCNC2=O	249682804	CNKOAKTUZZUKPU-QMTHXVAHSA-N	312.366	0.972	0	40	DCAB	
CC(C)c1nnc(CCC(=O)N2C[C@H](O)[C@]3(CCCO3)C2)o1	257290572	QDLSRXHYYLEOCE-NHYWBVRUSA-N	309.366	0.878	0	40	DCAB	
CN(C)C(=O)[C@H]1CN(C(=O)COc2ccccc2)CCN1C	257289206	PXNARAXPNUQIBT-CQSZACIVSA-N	305.378	0.296	0	40	DCAB	
CN1CCC[C@@](C)(C(=O)N2CC[C@](O)(CN3CCCC3)C2)C1	257243512	IHILWRBKLDRXBH-SJORKVTESA-N	309.454	0.778	0	40	DCAB	
Cn1cncc1CN1CC[C@H](c2[nH]ncc2S(C)(=O)=O)C1	257292551	QMBHFCADHDHHOE-JTQLQIEISA-N	309.395	0.536	0	40	DCAB	
CN(C)Cc1cncc([C@H]2CCCN2S(=O)(=O)N(C)C)n1	257263087	LOINLSYLWABRJK-CYBMUJFWSA-N	313.427	0.482	0	40	DCAB	
Cc1cnc([C@@H]2CN(S(=O)(=O)c3cn(C)cn3)CCO2)cn1	257251965	JTBDKWHNMVECJH-LBPRGKRZSA-N	323.378	0.281	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2CCN(C[C@H](C)O)CC2)s1	49914102	BHEXOMSRWZMGMB-JTQLQIEISA-N	304.437	0.744	0	40	DCAB	
COCC(=O)N1CCN(C[C@@H](O)COc2ccccc2)CC1	77666399	TXTQXBRZNZQEMB-CQSZACIVSA-N	308.378	0.217	0	40	DCAB	
CN1CCC[C@]2(CCN(c3ncccc3S(N)(=O)=O)C2)C1	549190447	PEGDRNZLOARPTK-AWEZNQCLSA-N	310.423	0.651	0	40	DCAB	
CCS(=O)(=O)N1CCN(C)C(=O)[C@H](Cc2ccccn2)C1	19700828	IAHUBJZECUGOBR-GFCCVEGCSA-N	311.407	0.364	0	40	DCAB	
Cc1cc(C)n2nc(C(=O)NC[C@H](C)N3CCOCC3)nc2n1	19719855	DSXYMBVZSXLDTA-LBPRGKRZSA-N	318.381	0.192	0	40	DCAB	
CN(C)c1ccc(O[C@@H]2CCN(S(=O)(=O)C3CC3)C2)nn1	225450355	QGVFARNBWTYVIO-SNVBAGLBSA-N	312.395	0.488	0	40	DCAB	
Cn1cccc(C(=O)NCc2nc(C3CCOCC3)no2)c1=O	575606510	KGDNEGPCFZKKBB-UHFFFAOYSA-N	318.333	0.592	0	40	DCAB	
O=C(CN1C(=O)CCC1=O)N1CC(n2cnc3ccccc32)C1	1775974058	VWIDKFABCAHKHP-UHFFFAOYSA-N	312.329	0.569	0	40	DCAB	
CC[C@](C)(CNS(=O)(=O)c1cnn(C)c1)N1CCOCC1	40528194	JIACQVKLRMVFSZ-CYBMUJFWSA-N	316.427	0.199	0	40	DCAB	
COCCNC(=O)C1CCN(c2ccc3nncn3n2)CC1	20739435	HQYCVESVHZRDDY-UHFFFAOYSA-N	304.354	0.103	0	40	DCAB	
CC[C@H](C)n1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C	237785	ISBCDRWCQCZASP-JTQLQIEISA-N	320.397	0.146	0	40	DCAB	biogenic
NC(=O)[C@@H](c1ccccc1)N1CCC(N2CCNC2=O)CC1	53283638	WDPRLKIOVPJLHQ-CQSZACIVSA-N	302.378	0.703	0	40	DCAB	
NC(=O)CSCCC(=O)NC[C@H]1COc2ccccc2O1	23081990	LVUVMGOOCYXFLE-JTQLQIEISA-N	310.375	0.551	0	40	DCAB	
C[C@H]1CNCCN1S(=O)(=O)c1ccc(S(C)(=O)=O)cc1	54371504	UHQDIQCXXXJYFH-JTQLQIEISA-N	318.420	0.073	0	40	DCAB	
COc1cccc(-c2noc(C(=O)NN3CCOCC3)n2)c1	1428162	PAIAJVHYSFIYGU-UHFFFAOYSA-N	304.306	0.722	0	40	DCAB	
C[C@@](CCP(=O)(O)O)(NC(=O)Cc1ccccc1)C(=O)O	2139774	YHHVYLNLHAWMIC-ZDUSSCGKSA-N	315.262	0.756	0	40	DCAB	biogenic
CC(=O)Nc1ccc(NC(=O)C[C@H](NCCCO)C(=O)O)cc1	5257968	FAVRWELQSGFWNT-ZDUSSCGKSA-N	323.349	0.399	0	40	DCAB	
Cc1cc(Nc2ccccc2)nc(SC(C(N)=O)C(N)=O)n1	5798744	QHDUAOAERJXJKW-UHFFFAOYSA-N	317.374	0.960	0	40	DCAB	
CCCc1cc(=O)[nH]c(S[C@H](C)C(=O)N2CCNC2=O)n1	7062429	ISAJYYBEIWEHRE-MRVPVSSYSA-N	310.379	0.755	0	40	DCAB	
Cc1csc(NC(=O)Cn2cnc3c(cnn3C)c2=O)n1	8747975	DIXNPNRFPUDCBR-UHFFFAOYSA-N	304.335	0.534	0	40	DCAB	
CCOC(=O)CCNC(=O)NCc1nnnn1C1CCCCC1	10608587	IHANWZFIPMPSPQ-UHFFFAOYSA-N	324.385	0.931	0	40	DCAB	
CO[C@H](C)[C@@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@H]12)C(C)C	13361447	LMFKRLGHEKVMNT-AOLWHUPESA-N	313.394	0.327	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1ccc(C(N)=O)cc1	14215369	VBHGHUHRSMJRDN-UHFFFAOYSA-N	316.317	0.042	0	40	DCAB	
CS(=O)(=O)N1CCC[C@H]1C(=O)N1CC(=O)Nc2ccccc21	16847998	IGNBKVFCCALVGE-LBPRGKRZSA-N	323.374	0.396	0	40	DCAB	
C/C(NCCO)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O	20332157	OVCIKEIAFBBBDV-ZRDIBKRKSA-N	303.318	0.121	0	40	DCAB	
CN1CCN(CC(=O)NC[C@@H]2COc3ccccc3O2)CC1	20745570	SQIHUGYNKMNEAI-CYBMUJFWSA-N	305.378	0.190	0	40	DCAB	
Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1nnc(C2CC2)s1	21293603	FMWWKCSCBVPSAQ-UHFFFAOYSA-N	321.362	0.672	0	40	DCAB	
Cc1ccccc1CCNC(=O)c1cc(S(N)(=O)=O)cn1C	21381064	CRRHLKXAYOGKKS-UHFFFAOYSA-N	321.402	0.953	0	40	DCAB	
NC(=O)N1CCC[C@@H](C(=O)Nc2cccnc2-n2cccn2)C1	25010872	TWCWOWHMCNWRSG-LLVKDONJSA-N	314.349	0.997	0	40	DCAB	
COCc1cccc(C(=O)N2CCC3(CC2)NC(=O)NC3=O)c1	29656244	IIKFUAUMCQLREY-UHFFFAOYSA-N	317.345	0.647	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(Cn2ccnc2)cc1	40513604	AYNGZYFVHHEKKI-CQSZACIVSA-N	319.386	0.848	0	40	DCAB	
CCN(Cc1ccco1)[C@H](C)C(=O)N[C@@H]1CCS(=O)(=O)C1	40540554	YGXVLEKWKBDJKM-VXGBXAGGSA-N	314.407	0.793	0	40	DCAB	
CC[C@H](CO)NC(=O)NCc1ccc(S(C)(=O)=O)cc1	47601992	KFLRTSUFNWJAPZ-LLVKDONJSA-N	300.380	0.660	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=O)c2ccc(F)c(F)c2)CC1	48302006	PDTMCSACGRJCHB-UHFFFAOYSA-N	304.318	0.682	0	40	DCAB	
CC(=O)N1CCCN(C(=O)c2nc3nc(C)cc(C)n3n2)CC1	53355581	LFYVUMVNWPLKPA-UHFFFAOYSA-N	316.365	0.436	0	40	DCAB	
Cn1c2c(c(=O)n(C)c1=O)CN(Cc1ccc(F)cc1)CN2	54104316	PVMKFXMDGGVESK-UHFFFAOYSA-N	304.325	0.608	0	40	DCAB	
CN1N=C(C(=O)NCC(=O)OCc2ccccc2)CCC1=O	58378125	IUATVWDFKKUVAK-UHFFFAOYSA-N	303.318	0.454	0	40	DCAB	
CN(C)C(=O)CNC(=O)[C@@H](c1ccccc1)N1CCSCC1	58783716	BRJUXKOSYVAICK-OAHLLOKOSA-N	321.446	0.981	0	40	DCAB	
C[C@H](C(=O)NCC(F)(F)F)N1CCC(N2CCNC2=O)CC1	65624384	TWBFDIHVACWCPD-SECBINFHSA-N	322.331	0.543	0	40	DCAB	
CN1[C@H]2CC[C@@H]1CN(C(=O)c1cccc(-n3cnnc3)n1)CC2	67689012	LGOXYNMIGBEHQP-QWHCGFSZSA-N	312.377	0.971	0	40	DCAB	
C[C@@H](CNC(=O)Cn1nc2n(c1=O)CCCCC2)N(C)C1CC1	68216961	AJFPODRJUNZOOR-LBPRGKRZSA-N	321.425	0.370	0	40	DCAB	
CC(C)CN1C[C@H](C(=O)N2CCC[C@H](C(=O)N(C)C)C2)CC1=O	69022728	VCBSUQYHSOOADX-UONOGXRCSA-N	323.437	0.818	0	40	DCAB	
Cc1cc(C(=O)N2CCN(C)CC2)nc(N2CCOCC2)n1	71195514	WLOFFKJMAGSCKQ-UHFFFAOYSA-N	305.382	0.009	0	40	DCAB	
COc1ccc(CCN2CCN(C(=O)c3cn[nH]n3)CC2)cc1	71836593	NDCIGVCADKRHRC-UHFFFAOYSA-N	315.377	0.814	0	40	DCAB	
Cc1nc(Cl)cc(N2CCC[C@@H](CS(N)(=O)=O)C2)n1	71899646	OAKXSUGMYQEIDD-SECBINFHSA-N	304.803	0.943	0	40	DCAB	
C[C@H](N[C@H]1CCN(S(C)(=O)=O)C[C@@H]1C)C(=O)N1CCCC1	72300479	AIXSNROCOPGPJS-AVGNSLFASA-N	317.455	0.257	0	40	DCAB	
O=C(N[C@H]1[C@H](O)[C@H](O)C[C@@H]1c1ccccc1)C1CCOCC1	72321574	IJQYCUWZEBOIKU-KLHDSHLOSA-N	305.374	0.807	0	40	DCAB	biogenic,in-vitro
NC(=O)CCNC(=O)CNc1ccc(Br)cc1	73940904	BFVUEVLXCCYLKO-UHFFFAOYSA-N	300.156	0.853	0	40	DCAB	
CN(C)CCN(CCN(C)C)C(=O)NC1CCC(O)CC1	76017791	KSYXQFCOFKSODG-UHFFFAOYSA-N	300.447	0.425	0	40	DCAB	
CN1CCO[C@H](C(=O)NCc2cnn(-c3ccccc3)c2)C1	80987671	NOJAEEBDKHBHTR-HNNXBMFYSA-N	300.362	0.819	0	40	DCAB	
O=C(CCN1CCN(c2ccncc2)CC1)N1CCOCC1	89884965	SXYYUNVWONGQFF-UHFFFAOYSA-N	304.394	0.453	0	40	DCAB	
CCN1CC[C@H](NC[C@H]2CCCN2S(C)(=O)=O)[C@H](C)C1	90798858	NKJAGQFJJYLIBZ-MCIONIFRSA-N	303.472	0.730	0	40	DCAB	
Cn1cc(S(=O)(=O)NC[C@](C)(O)c2ccsc2)cn1	95433174	RVHBQVIOPVOEOO-NSHDSACASA-N	301.393	0.668	0	40	DCAB	
COCCN1CCC[C@@H](NC(=O)C(F)(F)C2(O)CCC2)C1	95449512	UAONZMFYGXVXRX-LLVKDONJSA-N	306.353	0.764	0	40	DCAB	
O=C(c1ccco1)N1C[C@@H]2OCCN(CCN3CCCC3)[C@@H]2C1	96054381	KOQOSEYRLAOFAD-ZBFHGGJFSA-N	319.405	0.901	0	40	DCAB	
CN(C)C(=O)N1CCC2(CC1)[C@H](c1cnn(C)c1)CC(=O)N2C	96061540	SFBMFZMVWUIZGD-ZDUSSCGKSA-N	319.409	0.882	0	40	DCAB	
O=C1COC2(CCN(C(=O)c3ccc4c(c3)OCO4)CC2)CN1	96201338	QPTKABLWGFCBDE-UHFFFAOYSA-N	318.329	0.537	0	40	DCAB	
O=C(O)CCC(=O)N1CC[C@H]2[C@H]1CC(=O)N2c1cccnc1	96246038	MHAFFNQFIYJXFG-NWDGAFQWSA-N	303.318	0.653	0	40	DCAB	
O=C(c1cnccn1)N1CCc2onc(Cn3cccn3)c2C1	96259785	MFXKLPHNOIOWQN-UHFFFAOYSA-N	310.317	0.908	0	40	DCAB	
Cc1cnc(CN2CCN(S(=O)(=O)c3cccnc3)CC2)o1	96443272	REERAWBUYFTELZ-UHFFFAOYSA-N	322.390	0.885	0	40	DCAB	
CC(C)n1cc(S(=O)(=O)N2CC[S@](=O)C(C)(C)C2)cn1	96461888	YVBRDYLBUXSGJI-LJQANCHMSA-N	319.452	0.996	0	40	DCAB	
COc1cncc(O[C@@H]2CCCN(C(=O)[C@H]3CCOC3)C2)n1	225499951	RECMMEVHCMYMCI-NWDGAFQWSA-N	307.350	0.892	0	40	DCAB	
CC(C)=C1[C@H]2CC[C@@H]1[C@@H](C(=O)NN1CCN(C)CC1)[C@@H]2C(=O)O	225746217	CDEOFGHMHCLJDG-CTHBEMJXSA-N	321.421	0.958	0	40	DCAB	
CS(=O)(=O)N1CCC[C@]12CCCN(C(=O)[C@H]1CCCO1)C2	247521141	LOINRTWWYVTCBQ-OCCSQVGLSA-N	316.423	0.582	0	40	DCAB	
CN1CCN(C(=O)[C@H]2CC(=O)N(C)C2)[C@H](c2ccccc2)C1	249039330	AVDISBZDQFBSTB-GJZGRUSLSA-N	301.390	0.980	0	40	DCAB	
CN(C(=O)c1cn(C)cn1)[C@@H]1CC[C@@H](Oc2cccnc2)[C@@H]1O	257211869	CAWAMNKYJKVYGE-RBSFLKMASA-N	316.361	0.858	0	40	DCAB	
Cn1cc(C(=O)N2CCC[C@H]2c2ncc(C(N)=O)s2)cn1	257240655	HUNNVEUFGSAWGO-VIFPVBQESA-N	305.363	0.953	0	40	DCAB	
Cc1nccc(C(=O)N2CCO[C@H](c3cc(O)nc(C)n3)C2)n1	257341485	ZKNUWCWTQIWTNB-ZDUSSCGKSA-N	315.333	0.803	0	40	DCAB	
O=S(=O)(C1CC1)N1CCCN(c2ncnc3[nH]cnc23)CC1	374617384	GTHCUSHSEWVSHF-UHFFFAOYSA-N	322.394	0.357	0	40	DCAB	
CCCc1ccc(C(=O)Cn2cc(S(N)(=O)=O)nn2)cc1	585141209	RJYMVSGUQHKIRA-UHFFFAOYSA-N	308.363	0.761	0	40	DCAB	
O=C(Cc1ccccc1)N1CC[C@](O)(CNCC2CC2)[C@@H](O)C1	585284330	JTKHEBXRLWOXPR-WMZOPIPTSA-N	318.417	0.553	0	40	DCAB	
CN(C)C[C@H]1CO[C@]2(COCCN(C(=O)c3cc[nH]n3)C2)C1	1565547178	LQOWMAGSFOZPLO-SWLSCSKDSA-N	308.382	0.219	0	40	DCAB	
CC(C)N1C[C@]2(COCCN(CC(=O)N3CCCC3)C2)CC1=O	1615102532	PZGMFTMBGSDALR-KRWDZBQOSA-N	323.437	0.568	0	40	DCAB	
COc1cc(N2CCN(c3nccn(C)c3=O)CC2=O)ccn1	1776007842	HMNVFLFHZIWWFJ-UHFFFAOYSA-N	315.333	0.037	0	40	DCAB	
CN([C@H]1CCN(c2ncnc3[nH]cnc23)C1)S(=O)(=O)C1CC1	1888860300	QBZUOWRNNDUTHN-VIFPVBQESA-N	322.394	0.356	0	40	DCAB	
Cc1ncccc1C(=O)N1CC[C@@H]2OCC(=O)N(C)C[C@H]2C1	2037984760	MVUOJDUHZAOENR-JSGCOSHPSA-N	303.362	0.709	0	40	DCAB	
CNC(=O)[C@]1(n2cccn2)CCCN(C(=O)c2cccnc2)C1	2055771910	IEAHXAYBSWHZIJ-INIZCTEOSA-N	313.361	0.656	0	40	DCAB	
COC(=O)[C@H]1[C@@H](c2cccnc2)[C@@H](C(=O)OC)C(=O)C[C@@]1(C)O	3903534	AIIYGGXNHFQOGB-BCUIYNNISA-N	321.329	0.467	0	40	DCAB	
C[C@@H](OC(=O)C1=COCCO1)C(=O)Nc1ccc(C(N)=O)cc1	5895293	GDWLNXCTZRCAIB-SECBINFHSA-N	320.301	0.544	0	40	DCAB	
C[C@H]1CN(C(=O)COc2cccc(-n3cnnn3)c2)CCO1	10903379	ISPICACCTSTPMQ-NSHDSACASA-N	303.322	0.288	0	40	DCAB	
C[C@@H](O)CN1CC2=C(C1=O)[C@@H](c1ccc(F)cc1)NC(=O)N2	12345859	CRWYIKADYNRFIW-AMIZOPFISA-N	305.309	0.657	0	40	DCAB	
COC(=O)[C@@H](NC(=O)CSc1n[nH]c(N)n1)c1ccccc1	13945155	BNPMBDFHGNGRGR-JTQLQIEISA-N	321.362	0.510	0	40	DCAB	
Cc1cnc2n(c1=O)[C@@H](CC(=O)NC[C@@H]1CCCO1)CS2	14032017	UCIKSRQITKYECZ-QWRGUYRKSA-N	309.391	0.884	0	40	DCAB	
CC(=O)Nc1nnc(SCC(=O)N2CCOCC2)s1	17043731	HGBDZVJDLTWSND-UHFFFAOYSA-N	302.381	0.447	0	40	DCAB	
CN(C)C(=O)[C@@]1(C)CN(CC(=O)Nc2nccs2)CCO1	19747110	RYFLNGBVLCYMBO-CYBMUJFWSA-N	312.395	0.261	0	40	DCAB	
CN(C)C(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	20453261	VMTHECIHNFASOA-UHFFFAOYSA-N	303.359	0.527	0	40	DCAB	
O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCCC1)c1ccccc1	20465008	FYQMWMLYWDNMAQ-FXUDXRNXSA-N	320.389	0.001	0	40	DCAB	biogenic,in-vitro
CCOC(=O)N1CCN(Cc2nnnn2-c2ccccc2)CC1	23134265	LBBQRFCWYKXIHT-UHFFFAOYSA-N	316.365	0.936	0	40	DCAB	
CN(Cc1cnn(C)c1)C(=O)[C@@H]1CCCCN1S(C)(=O)=O	24478392	WGVDMOTVNOGIBQ-LBPRGKRZSA-N	314.411	0.193	0	40	DCAB	
COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)nn1	25417385	GOAPLPXMVPUSSE-LBPRGKRZSA-N	301.302	0.696	0	40	DCAB	
C[C@@H](NC(=O)NC(C(N)=O)C(N)=O)c1ccc2c(c1)CCCC2	29331758	USIBWDATFOVIDX-SECBINFHSA-N	318.377	0.265	0	40	DCAB	
Cn1c(=O)ccn(CC(=O)N2CCC[C@@H]2c2ccncc2)c1=O	32954952	WGQCWMURJRKYFL-CYBMUJFWSA-N	314.345	0.306	0	40	DCAB	
CNS(=O)(=O)c1ccc(C(=O)NCCc2cccnc2)o1	40514067	UQDRJYVVILMENA-UHFFFAOYSA-N	309.347	0.555	0	40	DCAB	
Cn1cc(S(=O)(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cn1	40528016	JOGMRGBHJOEKIP-CQSZACIVSA-N	320.418	0.973	0	40	DCAB	
CC(C)CO[C@H](C)C(=O)N1CCCC[C@@H]1CNS(C)(=O)=O	42723720	MTHLTUDIHIJSAJ-CHWSQXEVSA-N	320.455	0.978	0	40	DCAB	
CN1CC[C@H](C(=O)N2CCN(Cc3ccco3)CC2)CC1=O	44337895	CAZZUHRHDLDGAH-ZDUSSCGKSA-N	305.378	0.792	0	40	DCAB	
C[C@H](C(=O)N1CCN(Cc2ccco2)CC1)S(C)(=O)=O	44949347	GUUYNOWTERPFFA-LLVKDONJSA-N	300.380	0.357	0	40	DCAB	
Cc1ccc(C(C)C)cc1O[C@H](C)C(=O)NC(C(N)=O)C(N)=O	56405797	OTUZZQWGIPWXND-SNVBAGLBSA-N	321.377	0.341	0	40	DCAB	
COc1ccc([C@]2(C)NC(=O)N(CC(=O)O)C2=O)cc1OC	57842293	LYYNZVKFLMNDBV-AWEZNQCLSA-N	308.290	0.555	0	40	DCAB	
CCc1noc(CN2CCN(CC(=O)N[C@H](C)CC)CC2)n1	65605106	FFRGDKVYFJUEFW-GFCCVEGCSA-N	309.414	0.664	0	40	DCAB	
COCCN1CCN(CC(=O)N(C)c2nccs2)C[C@@H]1C	69840597	UOLAHZPCMMHWEV-LBPRGKRZSA-N	312.439	0.758	0	40	DCAB	
c1cc2nncn2nc1N1CCN(C[C@H]2CCCCO2)CC1	69871073	OUIROYZLAXHMLY-CYBMUJFWSA-N	302.382	0.815	0	40	DCAB	
CC[C@@H](O)CN1CCN(C(=O)CCc2c(C)nn(C)c2C)CC1	71881081	FKJJOTGOBIERCU-OAHLLOKOSA-N	322.453	0.885	0	40	DCAB	
CN(C)[C@@H](CNC(=O)NCC[C@H]1CCCO1)c1cnn(C)c1	72287687	GDFQDTNYPJDSRN-KGLIPLIRSA-N	309.414	0.891	0	40	DCAB	
CCOC(=O)Cn1cccc(S(=O)(=O)N2CCCC2)c1=O	72329903	GPWKFZDIDPELRF-UHFFFAOYSA-N	314.363	0.196	0	40	DCAB	
COc1ccc2nnc(CCC(=O)NCCc3cnc[nH]3)n2n1	79501820	NCJARMDVJNJEPW-UHFFFAOYSA-N	315.337	0.148	0	40	DCAB	
CC(C)(C(=O)N1CC[C@H](S(N)(=O)=O)C1)c1ccc(F)cc1	95395538	DIFKCLCIGLVZIS-LBPRGKRZSA-N	314.382	0.993	0	40	DCAB	
C[C@H](C(=O)N1CCOCC1)N1CCN(c2ncccc2F)CC1	95433672	UMZRHPYFTJACMY-CYBMUJFWSA-N	322.384	0.590	0	40	DCAB	
C[S@@](=O)c1ncn(C[C@@H](O)CN2CCc3ccccc3C2)n1	95438963	PJNMZXWRXJMYEX-FPTDNZKUSA-N	320.418	0.435	0	40	DCAB	
CN(C)Cc1cc(=O)n2c(n1)CN(C(=O)[C@H]1CCCO1)CCC2	96044215	OGDSCBMPSHWUIH-CYBMUJFWSA-N	320.393	0.216	0	40	DCAB	
CC(=O)N1CCOC[C@]2(CN(Cc3cccnc3)CCO2)C1	96049911	YTOMZDFSPOXTOV-INIZCTEOSA-N	305.378	0.531	0	40	DCAB	
CN(C)c1ncc2c(n1)[C@@]1(CCN(C(=O)C3CC3)C1)COC2	96244034	UXFKVFBPPJJQIE-MRXNPFEDSA-N	302.378	0.953	0	40	DCAB	
CNC(=O)[C@H]1Cn2ccnc2C2(CCN(C(=O)C(C)C)CC2)O1	96263034	GRDOMBMCXMNBPR-GFCCVEGCSA-N	320.393	0.502	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCCC(=O)N[C@@H](C)CO)c(C)c1	97203026	OFFLPZHRUFNHNZ-LBPRGKRZSA-N	314.407	0.469	0	40	DCAB	
COC(=O)c1nnn(CC(=O)c2cccc(F)c2)c1C(=O)OC	98211190	BNDHCCAWSVUGQY-UHFFFAOYSA-N	321.264	0.873	0	40	DCAB	
CN(Cc1cnn(C)c1)C(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O	102181229	STWKXGDRMHFMFH-BETUJISGSA-N	316.361	0.330	0	40	DCAB	
O=C(NC1CC1)[C@@H]1CCC[C@H](NC(=O)[C@@]2(O)CCSC2)C1	108149964	WWMCJXZXVLLCIW-IFUGULHKSA-N	312.435	0.808	0	40	DCAB	
COc1cncc(O[C@H]2CCCN(C(=O)N3CCNC3=O)C2)n1	225501367	FNIZCOWGSFURIB-JTQLQIEISA-N	321.337	0.474	0	40	DCAB	
COCCNC(=O)CN(Cc1ccc(F)cc1)S(C)(=O)=O	244187385	VMRIDJNFZQBDJD-UHFFFAOYSA-N	318.370	0.350	0	40	DCAB	
Cn1cc(CN2CC[C@@H]3OCC[C@H](C(=O)NC4CC4)[C@H]3C2)cn1	248163739	YWQITGQFPGOVQH-XHSDSOJGSA-N	318.421	0.926	0	40	DCAB	
CCOCC(=O)NCc1cncc([C@@H]2CCCN2C(C)=O)n1	257239502	HPPDHDKZBQUWLB-AWEZNQCLSA-N	306.366	0.813	0	40	DCAB	
Cc1cc(C(=O)NC[C@@]2(O)CCCN(c3ncccn3)C2)on1	257295295	QXTGBTAEODWZEV-HNNXBMFYSA-N	317.349	0.534	0	40	DCAB	
NC(=O)[C@H]1CNCCN1C(=O)CCCc1c[nH]c2ccccc12	322084684	VKBLFRSEGOZSJS-OAHLLOKOSA-N	314.389	0.776	0	40	DCAB	
CS(=O)(=O)N[C@@H]1CCN([C@@H](C(=O)O)c2ccsc2)C1	568066968	IVLOTDUXNQCGNX-NXEZZACHSA-N	304.393	0.497	0	40	DCAB	
Cn1ncc2c(NCCCCN3CCOCC3)nc(N)nc21	571580728	AXAWJPUZRZFGDS-UHFFFAOYSA-N	305.386	0.470	0	40	DCAB	
CC(C)CN(Cc1ccccc1C(=O)O)[C@@H]1COC[C@@H](O)[C@H]1O	585291289	ONSFATAEDNUVFW-OAGGEKHMSA-N	323.389	0.963	0	40	DCAB	
Cc1nc(CN(C)C2CN(c3ccc4nncn4n3)C2)no1	585592706	OOINAOPGZMBBGK-UHFFFAOYSA-N	300.326	0.136	0	40	DCAB	
CN(C)S(=O)(=O)N1CCC(Oc2ncc(F)cn2)CC1	1251078224	JANLUTJLRJCWHF-UHFFFAOYSA-N	304.347	0.265	0	40	DCAB	
O=C([C@@H]1C[C@H]2OCC[C@H]2N(C(=O)C2CC(O)C2)C1)N1CCCC1	1565541470	UVXFUPZIJOWFNO-VIGLNQMMSA-N	322.405	0.386	0	40	DCAB	
Cc1cc(C(=O)N2CCO[C@H](c3ncc(C)[nH]3)C2)nc(O)n1	1848352253	VQBIKSNEOGMYQY-NSHDSACASA-N	303.322	0.736	0	40	DCAB	
COC(=O)C1=[N+]([O-])O[C@@H](C(=O)OC)[C@H]1c1ccc(OC)cc1	1590413	MLHJRFGGXNOJGD-CMPLNLGQSA-N	309.274	0.390	0	40	DCAB	
C[C@H](NC(=O)C1CCN(c2ccc3nnnn3n2)CC1)C1CC1	25595850	ZDPPFDSSTIWFQV-JTQLQIEISA-N	315.381	0.650	0	40	DCAB	
CN1CC[C@H](C(=O)N2CCN(Cc3cccnc3)CC2)CC1=O	44365789	LYVRQERUQDUYOL-HNNXBMFYSA-N	316.405	0.594	0	40	DCAB	
NC(=O)NC(=O)CNc1cccc(-c2nnnn2C2CC2)c1	12522135	OIUNLOMMEGJSRT-UHFFFAOYSA-N	301.310	0.282	0	40	DCAB	
CCCc1nc(CN2CCC(N(C)S(C)(=O)=O)CC2)no1	58926425	GMNLIMSSXZTFRS-UHFFFAOYSA-N	316.427	0.878	0	40	DCAB	
CC(C)(C)c1nnnn1CN1CCN(c2ncccn2)CC1	45801968	AANVFRLHPWTJDJ-UHFFFAOYSA-N	302.386	0.540	0	40	DCAB	
COc1ncccc1NC(=O)NCC1(C(N)=O)CCOCC1	47046976	MKFLVDCWJJFJJW-UHFFFAOYSA-N	308.338	0.494	0	40	DCAB	
CCn1cnnc1CNC(=O)Cc1ccc2c(c1)OCCO2	47021633	ASLVCOKHGKEKKK-UHFFFAOYSA-N	302.334	0.928	0	40	DCAB	
CCOC(=O)CNC(=O)CSc1nc(O)c2[nH]c(C)cc2n1	57522174	SRTDHARMALPLIH-UHFFFAOYSA-N	324.362	0.743	0	40	DCAB	
CCOC(=O)c1ccccc1NC(=O)CN1C(=O)CN(C)C1=O	3370111	JKWIZCZOECWOJP-UHFFFAOYSA-N	319.317	0.696	0	40	DCAB	
COC(=O)C[C@@H]1C(=O)NCCN1CCOc1ccc(F)cc1	63999980	OFEUKNZUFMMHHX-CYBMUJFWSA-N	310.325	0.568	0	40	DCAB	
C[C@H](C1CC1)N(C)C(=O)CNC(=O)CNC(=O)OC(C)(C)C	95452055	WLRXEPQDWXSLPJ-SNVBAGLBSA-N	313.398	0.884	0	40	DCAB	
O=C(CNc1ncc(Br)cn1)N1CCOCC1	96493908	GUXQAVLJCFZWJD-UHFFFAOYSA-N	301.144	0.510	0	40	DCAB	
Cc1ccc(C(=O)N2CCC([C@@]3(C)NC(=O)NC3=O)CC2)n1C	80923346	OLOYPBNFJLJDIK-MRXNPFEDSA-N	318.377	0.784	0	40	DCAB	
CC(=O)N1CSC[C@@H]1C(=O)N1CCC[C@@H]1[C@@H]1CCCN1C	69455105	JUOBMIYVMTXKKS-BFHYXJOUSA-N	311.451	0.993	0	40	DCAB	
C[C@@H](Cc1ccccc1)C(=O)N1CC[C@@]2(C1)NC(=O)NC2=O	72290635	CXTFDVUUKXXHAL-ZBEGNZNMSA-N	301.346	0.676	0	40	DCAB	
CC(C)N1CCC[C@@H](N2CCN(Cc3ccnn3C)CC2)C1=O	95999470	UKSRQEWVBLPYSP-MRXNPFEDSA-N	319.453	0.937	0	40	DCAB	
O=C(O)[C@H]1CC(=O)N(c2ccc(CN3CCOCC3)cc2)C1	45957857	RDVOBABNQKJIQQ-ZDUSSCGKSA-N	304.346	0.956	0	40	DCAB	
C[C@@H](CN(C)S(=O)(=O)Cc1ccc(F)cc1)c1nnn[nH]1	97097275	MDYGMSULNAPEMY-VIFPVBQESA-N	313.358	0.904	0	40	DCAB	
O=C([C@@H]1CCOC1)N1C[C@H]2CN(c3cccnc3)C(=O)[C@H]2C1	96245184	FTTVLUOOGQODIV-DYEKYZERSA-N	301.346	0.539	0	40	DCAB	
O=C(CCO)N1CCC[C@@]2(C[C@@H](Nc3ncc(F)cn3)CO2)C1	96223730	IBKACNAVSBORMB-IUODEOHRSA-N	324.356	0.560	0	40	DCAB	
CN(C)C(=O)CO[C@H]1CN(Cc2ccoc2)Cc2ccnn2C1	247964808	GFDOCTPGAAIRTE-HNNXBMFYSA-N	318.377	0.965	0	40	DCAB	
CC(C)CN1C[C@@H](C(=O)NCCNc2cnccn2)CC1=O	65446730	YDWYMXAZKZUYRR-LBPRGKRZSA-N	305.382	0.509	0	40	DCAB	
CC(C)c1noc(CCC(=O)N2CCN(C)C[C@@H](C(N)=O)C2)n1	257332174	XWBNZAXBCRMJFN-LLVKDONJSA-N	323.397	0.001	0	40	DCAB	
Cn1cc(NC(=O)[C@@H]2CN(c3ccc(F)cc3)CCN2)cn1	257225718	FHLGCGNTFGKIMP-AWEZNQCLSA-N	303.341	0.976	0	40	DCAB	
Cc1nc(C)c(CC(=O)N2CCN(C)C[C@@H](C(N)=O)C2)s1	257216737	CVWFJSJRQSUPNU-LLVKDONJSA-N	310.423	0.178	0	40	DCAB	
COCCC(=O)N1CC[C@](O)(CN2CCC(F)(F)CC2)C1	257284240	PBVQBAIYKGUAFF-ZDUSSCGKSA-N	306.353	0.717	0	40	DCAB	
CC(C)N1CCN(C(=O)COc2ccccc2)C[C@H]1C(N)=O	257298650	RMTJFNDWUMGRIX-AWEZNQCLSA-N	305.378	0.472	0	40	DCAB	
Cn1cc(N2CC[C@H](NC(=O)c3cc(C(=O)O)co3)C2=O)cn1	262368288	LDHDLAVABVPNBE-JTQLQIEISA-N	318.289	0.247	0	40	DCAB	
CN1[C@H]2C[C@H](OC(=O)[C@@](O)(CO)c3ccccc3)C[C@@H]1[C@@H]1O[C@H]12	261362716	JEJREKXHLFEVHN-OJTIBXMRSA-N	319.357	0.022	0	40	DCAB	
CN1C[C@H](C(=O)N2CCC(Oc3ccccn3)CC2)CC1=O	90607502	YGBSAZLHRRFPRD-GFCCVEGCSA-N	303.362	0.930	0	40	DCAB	
O=C(Cn1cccc1)N[C@H]1CCN(c2ccc3nncn3n2)C1	390831233	QPBYUJMNSZEXTF-LBPRGKRZSA-N	311.349	0.321	0	40	DCAB	
COCCNC(=O)[C@H]1CN(C(=O)CCC(C)C)Cc2ccnn21	575404103	LNHXPLWYOZKQLZ-CQSZACIVSA-N	322.409	0.965	0	40	DCAB	
COc1ccc(C)cc1S(=O)(=O)N[C@H]1C=CS(=O)(=O)C1	575425144	YIDDUJPQCPGGOG-JTQLQIEISA-N	317.388	0.593	0	40	DCAB	
COCCNC(=O)[C@H]1CN(C(=O)CC2CC2)Cc2ccnn21	575405137	RGRBBMLYXDJRHL-CYBMUJFWSA-N	306.366	0.329	0	40	DCAB	
Cn1nccc1C(=O)N1C[C@@H]2C[C@@H](CC(=O)N3CCC3)O[C@@H]2C1	585109576	XJLYVYYTTLWMMU-SGMGOOAPSA-N	318.377	0.272	0	40	DCAB	
COCCN1CCN(C[C@H](O)CN2CCC(C)CC2)C[C@H]1C	69706667	HESXALZYLKHVQY-IAGOWNOFSA-N	313.486	0.732	0	40	DCAB	
C[C@@H]1CCCN(S(=O)(=O)NCC(C)(C)N2CCOCC2)C1	45797415	KXMJSFCJBHFMIF-CYBMUJFWSA-N	319.471	0.664	0	40	DCAB	
CCS(=O)(=O)NCCCNS(=O)(=O)c1cccc(C)c1	51162575	DNJKOIVHDYKOAT-UHFFFAOYSA-N	320.436	0.603	0	40	DCAB	
CCOc1cccc(NC(=O)N2CCN(CC(=O)NC)CC2)c1	79067836	QVIJVIDGSNHMEB-UHFFFAOYSA-N	320.393	0.981	0	40	DCAB	
Cn1cc(S(=O)(=O)Nc2ccccc2F)c(=O)n(C)c1=O	5055869	YPVHUPKHIFBWDD-UHFFFAOYSA-N	313.310	0.024	0	40	DCAB	
COc1ccc(/C=C(/C#N)C(=O)NC(N)=O)c(OC)c1OC	8115715	YLGRZEIKHYQPTI-TWGQIWQCSA-N	305.290	0.814	0	40	DCAB	
CSc1nc2[nH]c(=O)n(O)c(=O)c2n1Cc1ccccc1	13284846	PDCWDPJIFWRJKS-UHFFFAOYSA-N	304.331	0.894	0	40	DCAB	
Cc1ccc(O[C@H]2CCCN(C(=O)[C@@H]3CC(=O)N(C)C3)C2)nn1	225465245	UMEMUEZKOPDATC-OLZOCXBDSA-N	318.377	0.633	0	40	DCAB	
COc1ccc(S(=O)(=O)NC[C@@]2(O)CCOC2)cc1Cl	229633434	JKVAXBPPUYLEIE-LBPRGKRZSA-N	321.782	0.778	0	40	DCAB	
Cc1nnc(NC(=O)CSc2nc(O)c3cn[nH]c3n2)s1	17951926	TYJGEKQHBVKIAD-UHFFFAOYSA-N	323.363	0.949	0	40	DCAB	
Cn1cc(N2CC(N3C[C@H]4CCC[C@H]4C3)C2)c(=O)n(C)c1=O	2298168895	JLUDJXYROJEVLH-TXEJJXNPSA-N	304.394	0.005	0	40	DCAB	
C[C@H](CNC(=O)c1cnn(C)c1-n1cccc1)N1CCOCC1	40512880	JQYJLOVYTBRIPF-CYBMUJFWSA-N	317.393	0.661	0	40	DCAB	
Cn1cc(C(=O)O)c(C(=O)N2CCN(Cc3ccco3)CC2)n1	20614932	IVBXYGTVRIOEGD-UHFFFAOYSA-N	318.333	0.669	0	40	DCAB	
COc1ccc(OCCNC(=O)[C@H]2CCS(=O)(=O)C2)cc1	32772436	JYVGBSWYKYLWIN-NSHDSACASA-N	313.375	0.625	0	40	DCAB	
Nc1nc(Cl)cc(N2CCN(CC(=O)N3CCCC3)CC2)n1	24056587	WUOUZSFUSFVRIP-UHFFFAOYSA-N	324.816	0.457	0	40	DCAB	
CCOC(=O)[C@@]12COC(=O)[C@@H]1N(C1CCCCC1)C(=O)C2=O	1714909	GTHZYMAGXQJTSM-BONVTDFDSA-N	309.318	0.205	0	40	DCAB	
CN(c1cn([C@@H]2CC[C@H](CO)O2)c(=O)[nH]c1=O)C1CCCCC1	1856344	DMTNMFQFGOJLAG-OCCSQVGLSA-N	323.393	0.975	0	40	DCAB	
O=C(O)c1ccccc1NC(=O)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)O	3851298	NXGUEDMIZJVNAG-KXNHARMFSA-N	303.270	0.978	0	40	DCAB	
NC(=O)CNC(=O)[C@@H]1[C@@H]2CC[C@@]3(CC(=O)c4ccccc4O3)[C@H]21	100124424	BKAAXHPLZVCZBW-QPIFLIKFSA-N	314.341	0.648	0	40	DCAB	
Cc1ccccc1OCC(=O)NC(=S)Nc1nnn(C)n1	8053701	SMEWMKOYOAIFMF-UHFFFAOYSA-N	306.351	0.411	0	40	DCAB	
C[C@H]1CN(C(=O)NCCCn2nc3n(c2=O)CCCC3)CCO1	44972159	XYTXCYSDBUKAFC-LBPRGKRZSA-N	323.397	0.202	0	40	DCAB	
CC(=O)N[C@H](C(=O)NC[C@@H]1CN(CC(C)C)CCO1)C(C)C	28012551	XRKDFMZYIWIQEC-CABCVRRESA-N	313.442	0.620	0	40	DCAB	
O=c1c2cc(Cl)ccc2ncn1C[C@@H](O)CN1CCOCC1	28689995	LVJMEBQYFZYDAZ-LBPRGKRZSA-N	323.780	0.743	0	40	DCAB	
COC(=O)CNC(=O)[C@@H](C)N1CCO[C@@H](c2ccc(F)cc2)C1	29659041	QBDAAHTXUQKVCH-BXUZGUMPSA-N	324.352	0.877	0	40	DCAB	
CC(=O)N1CCN([C@@H]2CN(Cc3nc(C)no3)C[C@H]2C)CC1	89721140	DQIRDMDKSXSZAP-BXUZGUMPSA-N	307.398	0.362	0	40	DCAB	
C[C@H](NC(=O)N1CCN(c2cnccn2)CC1)c1nncn1C	46962001	ZVPJRGDPSFSKQO-NSHDSACASA-N	316.369	0.198	0	40	DCAB	
COc1ccccc1OCCNC(=O)CN1CCN(C)C[C@H]1C	89939034	ICXHBISOZXPVLL-CQSZACIVSA-N	321.421	0.826	0	40	DCAB	
CS(=O)(=O)Cc1ccc(C(=O)N[C@@H]2CCc3nccn3C2)o1	75581996	PQWWNTWKWWUFDR-SNVBAGLBSA-N	323.374	0.766	0	40	DCAB	
Cc1cc(C)nc(-n2cc(/C(O)=N/S(C)(=O)=O)c(C)n2)n1	76758561	MRPWUMZFEZKBIT-UHFFFAOYSA-N	309.351	0.852	0	40	DCAB	
Cn1ncc2c(=O)n(CC(=O)Nc3ccccc3F)cnc21	14020049	RUUVZPZQRUOGQC-UHFFFAOYSA-N	301.281	0.908	0	40	DCAB	
CC(C)C[C@@H](C)N(C)C(=O)CCn1cc(S(N)(=O)=O)cn1	65553271	KMNNEIQOLMFNMV-LLVKDONJSA-N	316.427	0.814	0	40	DCAB	
O=C(CN1CCN(c2ccccn2)CC1)NCC(F)(F)F	5937246	FMLAOXTWGMMFNC-UHFFFAOYSA-N	302.300	0.882	0	40	DCAB	
O[C@H](COc1ccc(-c2nnco2)cc1)CN1CCOCC1	19908916	NKUKGAFZZSRQMB-ZDUSSCGKSA-N	305.334	0.809	0	40	DCAB	
CC(C)[C@@H](NC(=O)c1ccco1)C(=O)N[C@H]1CCC(=O)N(C)C1	71915362	SWWQIGPUFZMOQQ-SMDDNHRTSA-N	321.377	0.771	0	40	DCAB	
COCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	8380642	RXLPLGIAUNAHHN-UHFFFAOYSA-N	316.354	0.305	0	40	DCAB	
CN(C)C[C@H]1CN(Cc2nc(-c3ccccn3)no2)CCO1	69974014	NGVHQJKJYYJLTP-LBPRGKRZSA-N	303.366	0.894	0	40	DCAB	
CC(C)N1C[C@H](C(=O)N2CCC[C@H](n3cncn3)C2)CC1=O	72234835	JNVUMQDKJFXUMJ-OLZOCXBDSA-N	305.382	0.699	0	40	DCAB	
Cc1noc([C@H]2CCCN(S(=O)(=O)c3cnn(C)c3)C2)n1	95954653	PJTOZCXKKSZKTH-JTQLQIEISA-N	311.367	0.680	0	40	DCAB	
CCCc1noc(CN2CC[C@@]3(C2)NC(=O)N(C(C)C)C3=O)n1	84759054	FNRBQEFHKRKTOD-HNNXBMFYSA-N	321.381	0.927	0	40	DCAB	
CCOC(=O)CNC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1	59324391	XAJMQEYVUIEILH-JTQLQIEISA-N	308.309	0.858	0	40	DCAB	
Cc1noc(CNC(=O)[C@H](Cc2ccccc2)n2cnnn2)n1	524734809	PWNITVXGNHAARF-LBPRGKRZSA-N	313.321	0.465	0	40	DCAB	
CCS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(N)C(=O)O	218148329	WGLFXCDUCVCZJN-GVXVVHGQSA-N	313.331	0.098	0	40	DCAB	
CCCNS(=O)(=O)c1ccc(NCCO)c(C(=O)O)c1	217542589	OJIWYSWCVATUCD-UHFFFAOYSA-N	302.352	0.477	0	40	DCAB	
COc1nn(C)cc1C(=O)N1CC[C@H](Oc2cnccn2)C1	225793826	VLPLSRDMANFAAJ-JTQLQIEISA-N	303.322	0.512	0	40	DCAB	
Nc1cc(N2CCOCC2)nc(OCCOc2ccccn2)n1	90601948	QILLOPWWNMXUEC-UHFFFAOYSA-N	317.349	0.748	0	40	DCAB	
CCN1C(=O)[C@]2(CC[C@@H]3CN(CC(=O)N(C)C)C[C@@H]32)N=C1C	96261449	LWBVGLCVELPQER-DVOMOZLQSA-N	306.410	0.436	0	40	DCAB	
CCS(=O)(=O)NC[C@@H]1OCCc2cn(CCOC)nc21	96044337	VMCJJWAMFGBKCL-NSHDSACASA-N	303.384	0.083	0	40	DCAB	
CCN(CC)C[C@@H]1OC[C@@H](NC(=O)Nc2cccnc2)[C@H]1O	514289306	PSESWXOMBDQSJC-HZSPNIEDSA-N	308.382	0.673	0	40	DCAB	biogenic,in-vitro
CN(C)C[C@H]1CO[C@@]2(COCCN(C(=O)c3cccnc3)C2)C1	96240637	KGCWFNNVWGAQNJ-YOEHRIQHSA-N	319.405	0.891	0	40	DCAB	
O=C(c1cnco1)N1CCO[C@@H](CCc2cc(O)ncn2)C1	257303637	SIAFCSBZRODBNK-NSHDSACASA-N	304.306	0.644	0	40	DCAB	
CN(C[C@]1(O)CCCN(c2cnccn2)C1)C(=O)c1c[nH]cn1	257278592	OCVWNRJVKUIHLX-OAHLLOKOSA-N	316.365	0.303	0	40	DCAB	
O=C1N[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1c[nH]c2ccccc12	575421140	IGRCORFRKHCRMO-ZIAGYGMSSA-N	319.386	0.901	0	40	DCAB	
CC[C@H](O)CN1CCN(C(=O)[C@H](C)OC[C@@H]2CCCO2)CC1	71881771	VYJHEEPOWIRGTH-KKUMJFAQSA-N	314.426	0.486	0	40	DCAB	
Cc1cc(C)n([C@@H]2[C@@H](O)[C@H](NC3CCOCC3)[C@H]3CO[C@@H]2O3)n1	952844601	ANDZHHXMVXHKQX-DGXTUMSLSA-N	323.393	0.294	0	40	DCAB	biogenic,in-vitro
Cc1cc(B(O)OC(C)(C)C(C)(C)O)cnc1[C@H]1CNCCO1	200306869	HTVBQRVAEDCPQN-CYBMUJFWSA-N	322.214	0.305	0	40	DCAB	
NCCn1nc([C@H]2CCN(C(=O)C3CCC3)C2)c2nccnc21	19404307	JJZDUZVKYWRSHH-LBPRGKRZSA-N	314.393	0.901	0	40	DCAB	
CC(C)N1C[C@@]2(COCC1=O)CN(C1CCOCC1)CCO2	2037985265	DDXHNRAILSYJHP-MRXNPFEDSA-N	312.410	0.504	0	40	DCAB	
CCN=c1nc(N2CCN([C@H]3CCCC[C@H]3O)CC2)cc[nH]1	2087122753	QJJCDDSEVHGMGK-UONOGXRCSA-N	305.426	0.756	0	40	DCAB	
C[C@@H]1CCCC[C@@H]1NC(=O)CS(=O)(=O)c1nncn1C	40539994	GOBKPIBYMUQOPU-ZJUUUORDSA-N	300.384	0.284	0	40	DCAB	
Cc1ccc2c(=O)c(C(=O)N3CCC(C(N)=O)CC3)c[nH]c2n1	40553320	GURGKXLGYTXAHM-UHFFFAOYSA-N	314.345	0.569	0	40	DCAB	
CCCNC(=O)CSc1nnc2[nH]c(=O)cc(CCC)n12	4250293	BBJSTGKFJVPUAO-UHFFFAOYSA-N	309.395	0.988	0	40	DCAB	
Cc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1	4337901	XJGPJWCNLUJGOD-UHFFFAOYSA-N	305.363	0.700	0	40	DCAB	
CCOC(=O)[C@@H](C)Sc1ccnc2c1c(=O)n(C)c(=O)n2C	4942223	CMCPVDGSSIJUQF-MRVPVSSYSA-N	323.374	0.676	0	40	DCAB	
COC(=O)C1=NN(N=O)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]12	5053634	XKHMORBPEMNJAJ-SCZZXKLOSA-N	320.236	0.210	0	40	DCAB	
COc1ccc(NC(=O)C(=O)NCC(OC)OC)cc1OC	5251312	GYYULADIGXTXLQ-UHFFFAOYSA-N	312.322	0.377	0	40	DCAB	
Cn1ncc2c(=O)n(CCC(=O)NCc3ccccc3)cnc21	12617803	BVADNIALCYEESJ-UHFFFAOYSA-N	311.345	0.837	0	40	DCAB	
O=C(CN1CCN(c2ncnc3[nH]ncc23)CC1)N1CCCC1	14230382	UGCGNRUWSGSTPR-UHFFFAOYSA-N	315.381	0.097	0	40	DCAB	
CN1CCN(CCCn2c(S)nc3ncccc3c2=O)CC1	20618225	FLIUPOCHCADSNX-UHFFFAOYSA-N	319.434	0.718	0	40	DCAB	
Cc1cc(CN(C)C(=O)Cn2nc3ccccn3c2=O)no1	25138530	KEBLKJXOUZUQHX-UHFFFAOYSA-N	301.306	0.451	0	40	DCAB	
CCn1ncc(NC(=O)[C@@H]2CC=CC[C@H]2C(=O)O)c1C(N)=O	36610986	BXBPAUOXWJHYNP-RKDXNWHRSA-N	306.322	0.607	0	40	DCAB	
O=C(NCc1cccnc1)C1=CC=CN2CCS(=O)(=O)N=C12	40012848	JUAGDYVGQPWGFS-UHFFFAOYSA-N	318.358	0.195	0	40	DCAB	
C[C@@H]1CN(CCNS(=O)(=O)N2CCCCCC2)C[C@@H](C)O1	41892523	JERHQYPGHPSRQN-ZIAGYGMSSA-N	319.471	0.806	0	40	DCAB	
CCNC(=O)N1CCN(CC(=O)Nc2ccccc2N)CC1	44831514	SCIKJCWHSIRIMU-UHFFFAOYSA-N	305.382	0.554	0	40	DCAB	
Cc1csc(N2CCN(C(=O)CN3CCCC3=O)CC2)n1	48166015	UYSVJZGQVVZXOB-UHFFFAOYSA-N	308.407	0.723	0	40	DCAB	
COCCOc1ccc(CNC(=O)c2nccnc2N)cn1	53519965	CAGGAUOOXRUNCB-UHFFFAOYSA-N	303.322	0.409	0	40	DCAB	
CN1CC[C@H](NC(=O)Nc2ccc(N3CCOCC3)nc2)C1	54411043	PYEUYWVLYRHHRG-ZDUSSCGKSA-N	305.382	0.744	0	40	DCAB	
COc1ccnc(N2CCN(C(=O)[C@H](C)n3cccn3)CC2)n1	57254059	LWVFPDFRLORVDP-LBPRGKRZSA-N	316.365	0.592	0	40	DCAB	
CCNC(=O)N1C[C@@H]2OCC(=O)N(Cc3cccnc3)[C@@H]2C1	67897494	AIODQIMMJZZSTD-OLZOCXBDSA-N	304.350	0.223	0	40	DCAB	biogenic,in-vitro
CCOC[C@@H](O)CN1CCN(C(=O)Cc2ccccc2F)CC1	69739940	MPWRHFVKSUETML-HNNXBMFYSA-N	324.396	0.910	0	40	DCAB	
Cc1ccc([C@@H](CNC(=O)CCNC(N)=O)N2CCOCC2)o1	69816915	KSUWAKXDGKWMPQ-GFCCVEGCSA-N	324.381	0.136	0	40	DCAB	
O=C(NC[C@H](O)Cc1ccccc1)C(=O)NCC(F)(F)F	70639402	ZUDYQMRXPAXIEI-SNVBAGLBSA-N	304.268	0.385	0	40	DCAB	
CC(=O)NC1(C(=O)N2CCN(C[C@@H](C)O)CC2)CCCCC1	71871321	KWQBPXAKBPSYRY-CYBMUJFWSA-N	311.426	0.350	0	40	DCAB	
CN1CCC[C@@H](N2CCN([C@H](C(N)=O)c3ccccc3)CC2)C1	71909029	PDKBGMBQDDXUIX-SJORKVTESA-N	316.449	0.925	0	40	DCAB	
NS(=O)(=O)c1cccnc1N1CCc2c(ncn2C2CC2)C1	95396268	VKTWTVNPOLFETN-UHFFFAOYSA-N	319.390	0.823	0	40	DCAB	
CCOC[C@@H]1CN(S(=O)(=O)N(C)C)Cc2ncn(C)c21	96068623	MFEXHUAWEQIXHP-JTQLQIEISA-N	302.400	0.162	0	40	DCAB	
CCCc1nnc(NC(=O)CNC(=O)c2cc(C)nn2C)s1	96192408	YYNTXLMUMUMBCQ-UHFFFAOYSA-N	322.394	0.901	0	40	DCAB	
Cc1noc([C@]23COC[C@H]2CN(C(=O)c2ccn(C)n2)C3)n1	96216211	PFPOUENMCQXPLW-QMTHXVAHSA-N	303.322	0.152	0	40	DCAB	
Cc1nc(-c2cnn(C)c2)nc2c1CN(S(C)(=O)=O)CC2	96253942	ODMGSXFVKXDRBZ-UHFFFAOYSA-N	307.379	0.503	0	40	DCAB	
O=C(O)COc1cccc(/C=c2\sc3ncnn3c2=O)c1	256028063	RBQAGQFYELIERN-YHYXMXQVSA-N	303.299	0.162	0	40	DCAB	
O=C(CCN1CCOCC1)N1CCC[C@H](c2ccncn2)C1	257224210	FATGOAOZLKTLRC-AWEZNQCLSA-N	304.394	0.905	0	40	DCAB	
O=C(CCN1CCOCC1)N1CCC[C@H](Cc2ccn[nH]2)C1	257255221	KGPXFZPPBLKDDG-CQSZACIVSA-N	306.410	0.913	0	40	DCAB	
CCn1cc(C(=O)N[C@@H]2CC[C@@H](n3ccnc3)[C@@H]2O)c(C)n1	257284409	PCOWQYLVLMDBAD-MGPQQGTHSA-N	303.366	0.902	0	40	DCAB	
CN1CCN(C[C@@]2(O)CCN(C(=O)c3ccccc3F)C2)CC1	257334942	YHYNPFSZQMJUGK-KRWDZBQOSA-N	321.396	0.650	0	40	DCAB	
CC(=O)NCc1ccnc([C@H]2CN(Cc3c[nH]cn3)CCO2)n1	257344360	ZWWUFEPTVRSIIV-CQSZACIVSA-N	316.365	0.409	0	40	DCAB	
COC[C@H](C)NC(=O)CN(c1cccc(C)c1)S(C)(=O)=O	408630442	UQYXOBRLWJDSGE-LBPRGKRZSA-N	314.407	0.912	0	40	DCAB	
O=C(Cn1cccn1)N1CC[C@@H](Nc2ccc3nccn3n2)C1	561992341	APASJKZZGWTCIH-GFCCVEGCSA-N	311.349	0.639	0	40	DCAB	
O=C(NCCn1cc(-c2ccncc2)cn1)N1CCOCC1	585148418	OFUXZIJSCSYQSG-UHFFFAOYSA-N	301.350	0.987	0	40	DCAB	
CCCCN(C)C(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1	24661535	CYSJHVQJYLYELO-UHFFFAOYSA-N	304.350	0.504	0	40	DCAB	
O=C(Nc1ccccn1)[C@H]1CCCN(CC2(CO)COC2)C1	89103933	BQNVNJOBVGKCPQ-ZDUSSCGKSA-N	305.378	0.741	0	40	DCAB	
Cc1n[nH]c([C@@H]2CN(CC(=O)NCc3cccnc3)CCO2)n1	78892492	LBCMQKUJFSGKIV-ZDUSSCGKSA-N	316.365	0.198	0	40	DCAB	
N[C@H](CCC(=O)NC1(C(=O)O)C2CC3CC(C2)CC1C3)C(=O)O	1736296	IZNFNWWWHNAXAB-VTQZHOESSA-N	324.377	0.574	0	40	DCAB	
CC(C)C[C@@H](CNc1ccc2nnnn2n1)N1CCOCC1	26146255	NZWKJJSOMPORQB-LBPRGKRZSA-N	305.386	0.678	0	40	DCAB	
COC(=O)[C@@]1(C)N[C@@H](c2ccccc2C)[C@@H]2C(=O)N(C)C(=O)[C@H]21	4883624	VRNUMPUGSANNOM-XREXNNHRSA-N	316.357	0.802	0	40	DCAB	
COC(=O)CN1C(=O)/C(=C/c2ccc(N(C)C)cc2)NC1=S	6948797	FQNWGYZIWNWMAN-WQLSENKSSA-N	319.386	0.983	0	40	DCAB	
O=C1CC[C@H](C(=O)NCc2ccc(N3CCOCC3)nc2)CN1	48757454	ZOSFBBCIXGNOAM-ZDUSSCGKSA-N	318.377	0.061	0	40	DCAB	
CN1CCN(c2cc(=O)n(C)c(=O)n2Cc2ccccc2)CC1	4228398	FSQRMUJVEYRJTK-UHFFFAOYSA-N	314.389	0.347	0	40	DCAB	
CNS(=O)(=O)CC(=O)NCCc1c[nH]c2cc(C)ccc12	83601376	ZNNFWNMLMYUPRD-UHFFFAOYSA-N	309.391	0.684	0	40	DCAB	
COCCN1CCN(CC(=O)NCCc2ccccc2)C[C@@H]1C	71864757	RKYDLLKYBQDFIQ-INIZCTEOSA-N	319.449	0.998	0	40	DCAB	
O=C(O)[C@H]1CCCN(C(=O)c2cnc3ccccn3c2=O)C1	96511668	HVLKEBVGJKJFSE-JTQLQIEISA-N	301.302	0.631	0	40	DCAB	
CN(C(=O)CN1CCN([C@H]2CCOC2=O)CC1)C1CCCCC1	69560666	BGZQFIFBHIKKDO-HNNXBMFYSA-N	323.437	0.711	0	40	DCAB	
Cc1ccc(CN(C)C(=O)CN2CCN(C[C@@H](C)O)CC2)o1	69656616	DWHVYOVONJLVLL-CYBMUJFWSA-N	309.410	0.545	0	40	DCAB	
CN(CCNC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)C1CC1	63118222	OHELTEJWKNFEPF-LBPRGKRZSA-N	305.378	0.839	0	40	DCAB	
Cc1ccc(S(=O)(=O)Nc2ncc(CC(=O)O)c(=O)[nH]2)cc1	217389582	ITXXKEHZEUBRBZ-UHFFFAOYSA-N	323.330	0.506	0	40	DCAB	
CN1C(=O)CO[C@H](C(=O)Nc2cnn(C)c2)[C@@H]1c1ccccc1	72237883	DGEOBBAPAIIMBR-GJZGRUSLSA-N	314.345	0.957	0	40	DCAB	
Cc1nc(CN2CCN(CC(=O)N3CCC(C)CC3)CC2)no1	79311549	DASWRUGEPQXCFL-UHFFFAOYSA-N	321.425	0.754	0	40	DCAB	
Cn1ccc2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cccc21	79494059	BGFZEVRIXPCAPU-UHFFFAOYSA-N	321.402	0.896	0	40	DCAB	
CS(=O)(=O)Nc1ccc(C(=O)N2CC(O)(C3CC3)C2)cc1	89665169	AKQLNKOLMYTBEL-UHFFFAOYSA-N	310.375	0.655	0	40	DCAB	
CS(=O)(=O)NC[C@]12COC[C@H]1CN(CC1CCCC1)C2	96108346	IJWDSSPDOWEVBZ-KGLIPLIRSA-N	302.440	0.674	0	40	DCAB	
COCCn1cc2c(n1)[C@@H](CNC(=O)c1ccccn1)OCC2	96059713	RVLXRYUHDTZVIK-CQSZACIVSA-N	316.361	0.968	0	40	DCAB	
Cc1c(C(=O)N[C@@H]2CC[C@@H](O)[C@@H]2O)nnn1-c1ccc(F)cc1	257226620	FLJNDSNWQQEWRY-YRGRVCCFSA-N	320.324	0.329	0	40	DCAB	
Cc1nc(-c2ncc[nH]2)cc([C@@H]2CCN(S(C)(=O)=O)C2)n1	257317398	VJOXGVYFSXKGAL-SNVBAGLBSA-N	307.379	0.924	0	40	DCAB	
CC(C)(NC(=O)c1cccc(F)c1)C(=O)N[C@@H]1CC[C@@H](O)[C@@H]1O	257267572	MHWZMPSITBIWBI-JHJVBQTASA-N	324.352	0.335	0	40	DCAB	
COCCOc1ccc(S(=O)(=O)N2CCN[C@@H](C)C2)cc1	88059714	LPVKSKAHOFVDGJ-LBPRGKRZSA-N	314.407	0.694	0	40	DCAB	
Cn1nnc2c(N3CCN(C(=O)C4CCCC4)CC3)ncnc21	13532393	RFFZIXXSLBMZNL-UHFFFAOYSA-N	315.381	0.597	0	40	DCAB	
CCN=c1nc(N2CCN(c3ncc(F)cn3)CC2)cc[nH]1	1888843308	DOZFSMYHWLZKBO-UHFFFAOYSA-N	303.345	0.586	0	40	DCAB	
Cc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H]2C)cc1	189526	VMXYMCGZNOQWMQ-NSHDSACASA-N	318.420	0.607	0	40	DCAB	
O=C(CC[C@H]1NC(=O)NC1=O)NCCCOc1ccccc1	31971217	JUQAHQIQQKZHBY-GFCCVEGCSA-N	305.334	0.560	0	40	DCAB	
CNC(=O)NC(=O)[C@@H](C)Nc1ccc(NS(C)(=O)=O)cc1	23628585	JJQVWPKNKQIDNK-MRVPVSSYSA-N	314.367	0.314	0	40	DCAB	
COC(=O)N1C[C@H](O)[C@H](N2CCCCC2)CN1C(=O)OC	1275870	MMZZRSKYKIOHML-MNOVXSKESA-N	301.343	0.267	0	40	DCAB	
O=S1(=O)CC[C@H](NS(=O)(=O)c2ccc(Cl)cc2)C1	3659178	DYXFKTYWGFDGBO-VIFPVBQESA-N	309.796	0.805	0	40	DCAB	
COC(=O)c1nnn(-c2ccc(OC)c(OC)c2)c1C(=O)OC	4315801	JMFVHWQXFKGDIQ-UHFFFAOYSA-N	321.289	0.858	0	40	DCAB	
CCOC(=O)c1[nH]cnc1SC[C@@H](NC(C)=O)C(=O)O	5799567	TWRSKEDRKXJNNV-SSDOTTSWSA-N	301.324	0.268	0	40	DCAB	
O=C(Cn1c(NCCO)nc2ccccc21)NC[C@@H]1CCCO1	6110661	LKPBAAYEESTZDX-LBPRGKRZSA-N	318.377	0.736	0	40	DCAB	
COc1ccccc1-c1nnc(SCC(=O)NC(N)=O)n1C	6543003	UEJPLNMCNIHREG-UHFFFAOYSA-N	321.362	0.778	0	40	DCAB	
Cc1nn(S(C)(=O)=O)c(C)c1S(=O)(=O)N1CCCC1	8755165	ZVVUTASFIAHWPC-UHFFFAOYSA-N	307.397	0.092	0	40	DCAB	
COc1ccc(OCCN(C)CC(=O)N2CCNC2=O)cc1	9836696	MGLMNSLPBIAAOY-UHFFFAOYSA-N	307.350	0.558	0	40	DCAB	
COCCNC(=O)C(=O)Nc1ccc(C)c(N2CCCC2=O)c1	10220978	COXIFWVVRRGVNZ-UHFFFAOYSA-N	319.361	0.823	0	40	DCAB	
CC1CCN(C(=O)c2ccc3c(=O)[nH]c(=O)n(C)c3n2)CC1	13019006	HYBDIYOMNCQCPT-UHFFFAOYSA-N	302.334	0.494	0	40	DCAB	
Cc1ccc(OCCN(C)C(=O)Cn2ccc(=O)[nH]c2=O)cc1	14134552	SYUSABYYWJAAPB-UHFFFAOYSA-N	317.345	0.382	0	40	DCAB	
CS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCCCNC2=O)cc1	40521902	ZCUKBUGPTLECRX-GFCCVEGCSA-N	310.375	0.489	0	40	DCAB	
CS(=O)(=O)N[C@H]1CCCN(C(=O)COCC(F)(F)F)C1	40534094	QSHIWWFBNJEAFD-QMMMGPOBSA-N	318.317	0.106	0	40	DCAB	
O=S(=O)(N1CCOCC1)N1CCC[C@@H](C(F)(F)F)C1	44896150	YZAVXPRMMZUIHE-SECBINFHSA-N	302.318	0.838	0	40	DCAB	
C[C@@H](Cn1cccn1)NC(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1	44934099	NIXRNUJLQQUWJU-VHSXEESVSA-N	318.299	0.799	0	40	DCAB	
NC(=O)[C@@H]1CC(=O)N(c2ccc(CN3CCOCC3)cc2)C1	45957866	PWTPXYWGZLVIMO-CYBMUJFWSA-N	303.362	0.357	0	40	DCAB	
CC(C)Oc1ccc(C(=O)NCC2(C(N)=O)CCOCC2)cn1	52744873	FGHGHHVJTSJSOP-UHFFFAOYSA-N	321.377	0.881	0	40	DCAB	
CC(=O)NCC(=O)NCC(=O)N[C@H]1CCCC[C@@H]1C(C)(C)C	58323139	CGDXUPDQMJSJJD-STQMWFEESA-N	311.426	0.960	0	40	DCAB	
CN(CCOc1ccccc1)CC(=O)N[C@@H]1CCCCNC1=O	58331144	ULCARJMRAJLSHZ-OAHLLOKOSA-N	319.405	0.782	0	40	DCAB	
CN(C)[C@H](CNC(=O)Cn1cnnn1)c1ccccc1Cl	65457567	AYZVHSYKWGACLG-GFCCVEGCSA-N	308.773	0.746	0	40	DCAB	
Cn1cc(S(=O)(=O)N2CCc3ccccc3[C@H]2C(N)=O)cn1	69366749	PNTOVLIZZXHPSE-ZDUSSCGKSA-N	320.374	0.194	0	40	DCAB	
Cc1cnn(C[C@@H]2CN(c3ncnc4c3cnn4C)CCO2)c1	69451470	DIXCSVBAFMFCDE-LBPRGKRZSA-N	313.365	0.774	0	40	DCAB	
O=S(=O)(CCNC[C@@H]1CN(C2CC2)CCO1)c1ccccc1	69814128	GQYDDKUEWAZPKX-OAHLLOKOSA-N	324.446	0.913	0	40	DCAB	
COC(=O)[C@](C)(COc1ccccc1)NC(=O)[C@H]1CCC(=O)N1	69844207	NTJIKERYFQYLMJ-WBMJQRKESA-N	320.345	0.392	0	40	DCAB	
Cc1[nH]c2ncnn2c(=O)c1CCC(=O)Nc1nncs1	71284110	ISFZIETZOWEHBQ-UHFFFAOYSA-N	305.323	0.149	0	40	DCAB	
CN1C(=O)CO[C@H](C(=O)N2CCOCC2)[C@H]1c1ccccc1F	72241579	MWJRLVYOBWWDME-CABCVRRESA-N	322.336	0.583	0	40	DCAB	
CC(=O)N1CCN(c2ccc(C[C@H]3CCCNC3)nn2)CC1	72386753	DSAQUJHUVNEQLC-CQSZACIVSA-N	303.410	0.687	0	40	DCAB	
O=C(C[C@H]1C=CCC1)N[C@@H]1CC(=O)N(CCN2CCOCC2)C1	75141573	FZKYQEIAQRWSLR-LSDHHAIUSA-N	321.421	0.392	0	40	DCAB	
Cc1nc2n(n1)CCC[C@H]2NS(=O)(=O)C[C@H]1CCCCO1	81073392	NMTWBYDDDKLVOG-VXGBXAGGSA-N	314.411	0.910	0	40	DCAB	
C[C@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)N1Cc2ccccc2C1=O	85432557	ODOXBLGVCISOFR-ZYHUDNBSSA-N	322.386	0.334	0	40	DCAB	
CCn1cc(S(=O)(=O)N[C@H]2CCCCC23OCCO3)cn1	89309907	VCMDAXKKLUMVHY-LBPRGKRZSA-N	315.395	0.867	0	40	DCAB	
C[C@H]1CN(C(=O)[C@@H]2COCC(=O)N2Cc2ccccc2)CCO1	89939479	PNJAUTFSRKFQOJ-ZFWWWQNUSA-N	318.373	0.661	0	40	DCAB	
O=C(CN1CCCS1(=O)=O)N[C@@H]1[C@@H]2CCc3ccccc3[C@@H]21	95430473	CIZMHEALVKZNIU-VNQPRFMTSA-N	320.414	0.867	0	40	DCAB	
Cn1cc(C(=O)NCC2CCN(C(=O)c3ccoc3)CC2)nn1	96120561	FJNCODZJOYXKCV-UHFFFAOYSA-N	317.349	0.690	0	40	DCAB	
Cc1ccc([C@H]2[C@@H](C(=O)N3CCOCC3)OCC(=O)N2C)cc1	96181464	BQOHJENQHZENCE-HOTGVXAUSA-N	318.373	0.752	0	40	DCAB	
CCS(=O)(=O)C[C@@]1(c2ccccc2F)OC[C@@H](CO)O1	96531849	BCSFZYUDDUINKI-ZWNOBZJWSA-N	304.339	0.821	0	40	DCAB	
CCN1CCC[C@@H]1CN1C[C@@]23C=C[C@H](O2)[C@@H](C(=O)O)[C@@H]3C1=O	100917996	VFTQFIAOSCQNOF-ZUSNOYAUSA-N	306.362	0.337	0	40	DCAB	
CCOc1cc([C@@H]2C=C(C(=O)O)Nc3nnnn32)ccc1O	101347929	LFUXYFINDAGHHT-VIFPVBQESA-N	303.278	0.761	0	40	DCAB	
NC(=O)[C@@H]1CCN(C(=O)[C@@H]2CCCN2Cc2ccccc2)C1	106830191	AVWGNDJOFLKKSK-CABCVRRESA-N	301.390	0.985	0	40	DCAB	
CC(=O)Nc1nnc(S(=O)(=O)N[C@H]2C[C@@H]3CC[C@@H]2C3)s1	223239359	PTLFUSCQMKDKAV-HLTSFMKQSA-N	316.408	0.963	0	40	DCAB	
COc1cncc(O[C@H]2CCCN(C(=O)[C@H]3CCOC3)C2)n1	225499976	RECMMEVHCMYMCI-RYUDHWBXSA-N	307.350	0.892	0	40	DCAB	
COC(=O)[C@]1(C)N[C@H](c2ccccc2C)[C@H]2C(=O)N(C)C(=O)[C@H]21	245230644	VRNUMPUGSANNOM-APNQJHFZSA-N	316.357	0.802	0	40	DCAB	
CN1CCN(C(=O)c2n[nH]c3ccccc23)C[C@H](C(N)=O)C1	257341571	ZKXPXQREKRIMNL-SNVBAGLBSA-N	301.350	0.052	0	40	DCAB	
O=C(CCn1cnnn1)Nc1n[nH]c(CCC2CCCC2)n1	524732310	JLMSHYCCEJXHAI-UHFFFAOYSA-N	304.358	0.943	0	40	DCAB	
COC(=O)Cn1nc2n(c1=O)C(=O)N(c1cccc(C)c1)C2	1547201166	YUAWIJOLLFWAJK-UHFFFAOYSA-N	302.290	0.515	0	40	DCAB	
COCC(=O)N1CC[C@]2(C1)CN(c1ccccc1)C(=O)CO2	2037841200	ZXHPBAWVLUAMNQ-INIZCTEOSA-N	304.346	0.667	0	40	DCAB	
O=C(COC(=O)CN1C(=O)c2ccccc2C1=O)NC1CC1	3226438	QFYBOOSYIBOMSX-UHFFFAOYSA-N	302.286	0.104	0	40	DCAB	
O=C(CCn1cnc2ccccc2c1=O)NN1CCOCC1	9305529	SHQSPNPBKCMQMW-UHFFFAOYSA-N	302.334	0.150	0	40	DCAB	
CCOC(=O)N1CCN(C(=O)CSc2nccn2C)CC1	9941620	WNKYBIMXYKZNGA-UHFFFAOYSA-N	312.395	0.813	0	40	DCAB	
Cc1cc(C)c(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)O)c(C)c1	12506172	GPKXJDJMUFBDBV-NEPJUHHUSA-N	313.375	0.820	0	40	DCAB	in-vitro
Cc1ccc(C(=O)OCc2cc(=O)n(C)c(=O)n2C)c(O)c1	12620382	UEMRZWQJRGMLHN-UHFFFAOYSA-N	304.302	0.455	0	40	DCAB	
CN1CCN(C(=O)CN(C)S(=O)(=O)c2ccccc2)CC1	16189062	FGWAFJHXVWQHTN-UHFFFAOYSA-N	311.407	0.081	0	40	DCAB	
Cc1cc(COC(=O)Cn2nnc3ccccc3c2=O)no1	16275636	MTVRABVNNLDNIF-UHFFFAOYSA-N	300.274	0.831	0	40	DCAB	
O=C(CN1CCNC1=O)N1CCC[C@@H](OCc2ccccn2)C1	20668353	HOBMBLKRTMQDHE-CQSZACIVSA-N	318.377	0.614	0	40	DCAB	
CC(C)NS(=O)(=O)c1ccc(CCNS(C)(=O)=O)cc1	22227833	HAFAPPZEQUYMNF-UHFFFAOYSA-N	320.436	0.465	0	40	DCAB	
Cc1cc(NC(=O)[C@@H](C)N2CCN(C(=O)C3CC3)CC2)on1	24595791	ZYFBPGJULVJVJR-LLVKDONJSA-N	306.366	0.864	0	40	DCAB	
CN(C)S(=O)(=O)N1CCN(c2ncnc3ccccc23)CC1	26713912	CYFZHOJOMQGLOT-UHFFFAOYSA-N	321.406	0.558	0	40	DCAB	
COc1ccc(CS(=O)(=O)[C@@](C)(CC(=O)O)C(=O)O)cc1	26807495	AGTOKOKXQMHKNC-ZDUSSCGKSA-N	316.331	0.928	0	40	DCAB	
CC(=O)N1CCN(C(=O)NCc2ccc3c(c2)OCO3)CC1	30981605	VEBXDCSSSBTMIT-UHFFFAOYSA-N	305.334	0.789	0	40	DCAB	
CC(=O)N1CCCN(CC(=O)NC2CCN(C3CC3)CC2)CC1	42542369	DQUNTLVNOXRSLE-UHFFFAOYSA-N	322.453	0.284	0	40	DCAB	
Cc1c(C(=O)N[C@H]2CCS(=O)(=O)C2)[nH]c2c1C(=O)CCC2	44873752	HXJUXLIZDYSSGT-VIFPVBQESA-N	310.375	0.759	0	40	DCAB	
CN(Cc1nnc2n1CCC2)C(=O)CN1CCCCCC1=O	44934913	CXGAKNGLMNBEQD-UHFFFAOYSA-N	305.382	0.585	0	40	DCAB	
CNS(=O)(=O)Cc1ccc(CNC(=O)c2cc(C)on2)cc1	48300394	OKBUYFFACKQHQQ-UHFFFAOYSA-N	323.374	0.962	0	40	DCAB	
COCC(=O)N1CCN(C(=O)CCc2c(C)nn(C)c2C)CC1	49245317	WXSIBPKEXYARPO-UHFFFAOYSA-N	322.409	0.287	0	40	DCAB	
CS(=O)(=O)NC[C@H]1CCCCN1C(=O)NC[C@@H]1CCOC1	65586884	QEKOYGPHBWSDPR-NWDGAFQWSA-N	319.427	0.136	0	40	DCAB	
COC[C@]1(C)NC(=O)N(CC(=O)N(C)c2ccccc2)C1=O	66084203	PLCNTCPGCQTIAM-HNNXBMFYSA-N	305.334	0.606	0	40	DCAB	
CC[C@H](C)n1nccc1NC(=O)[C@@H](C)N1CCN(CCO)CC1	66863410	ONBPVLPHZAIKGP-UONOGXRCSA-N	323.441	0.791	0	40	DCAB	
CS(=O)(=O)c1ccc(OCCCN2CCNC(=O)C2)cc1	71842039	NPTATZWLYRANPK-UHFFFAOYSA-N	312.391	0.291	0	40	DCAB	
C[C@H]1CN(CC(=O)N(C)Cc2ccco2)CCN1C[C@@H](C)O	71877534	FUTGUFYFYRNJHP-UONOGXRCSA-N	309.410	0.625	0	40	DCAB	
O=C(CN1CCOCC1)Nc1ccc(N[C@H]2CCOC2=O)cc1	71902414	DOXISPVXNDXHTP-AWEZNQCLSA-N	319.361	0.685	0	40	DCAB	
C[C@@H](C(=O)N1CCC(Nc2cccnn2)CC1)N1CCOCC1	72279598	MGSGCVIVOUCTHE-ZDUSSCGKSA-N	319.409	0.600	0	40	DCAB	
Cc1nc([C@@H]2CCCN2Cc2cc(=O)n(C)c(=O)n2C)no1	75573174	BKTXHMKWPZDZOU-NSHDSACASA-N	305.338	0.113	0	40	DCAB	
O=C(NCc1ccco1)[C@H]1CCCN1C(=O)c1ccc(=O)[nH]c1	75675164	MKNOAYOTPHZRNN-CYBMUJFWSA-N	315.329	0.889	0	40	DCAB	
Cc1n[nH]c([C@H]2CN(CC(=O)Nc3nnc(C)s3)CCO2)n1	76049028	UXIDPVOPHATXJW-SECBINFHSA-N	323.382	0.285	0	40	DCAB	
c1cnnc(NC[C@H]2CN(CCOC[C@@H]3CCCO3)CCO2)c1	78893678	OHKDCRGRVFWNIP-GJZGRUSLSA-N	322.409	0.785	0	40	DCAB	
Cc1cc(C(=O)N2CC(S(=O)(=O)NC3CCCC3)C2)on1	96005443	ZUKSBHGYNKIOBK-UHFFFAOYSA-N	313.379	0.669	0	40	DCAB	
CC(C)N1CCOC[C@]2(CN(Cc3cnn(C)c3)CCO2)C1	96049721	NPBXRYUEAQZBOV-INIZCTEOSA-N	308.426	0.732	0	40	DCAB	
O=C(N[C@H]1CN(CC2CC2)[C@H]2CCCO[C@@H]12)c1cnccn1	96056366	QEZLTJDCEUEEET-KKUMJFAQSA-N	302.378	0.848	0	40	DCAB	
COc1ccc(CC(=O)NC[C@H]2Cn3nncc3CO2)cc1	96199132	KKYWCCJJAVVIIF-AWEZNQCLSA-N	302.334	0.544	0	40	DCAB	
O=C(NCCCc1nnc2ccccn12)c1ccn2nnnc2c1	96231106	UMMHCNBWBCQZLT-UHFFFAOYSA-N	322.332	0.530	0	40	DCAB	
CC(C)C(=O)N1CCN(c2ncnc3c2cnn3CCO)CC1	97200262	KOBODUQWHVWNEE-UHFFFAOYSA-N	318.381	0.123	0	40	DCAB	
COC[C@]1(CNC(=O)c2ccc(OC)cc2)C[C@H](O)[C@H](O)C1	107283872	WUOZTANVJFSLSK-FOLVSLTJSA-N	309.362	0.573	0	40	DCAB	biogenic,in-vitro
C[C@]1(NNC(=S)N[C@@H]2C[C@H]3CC[C@H]2C3)CCS(=O)(=O)C1	107333946	XZGXRWHUVHBQCE-KQXIARHKSA-N	317.480	0.721	0	40	DCAB	
O=C(c1ccc2c(c1)OCO2)N1CC(N2C(=O)CSC2=O)C1	206954875	GTKKDYNLJHGHHL-UHFFFAOYSA-N	320.326	0.935	0	40	DCAB	
CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@@]1(CO)C(=O)O	218381565	VBPMWKAAGQGWIR-HOSYDEDBSA-N	304.751	0.914	0	40	DCAB	
COc1ccc(CN(C(C)=O)[C@@H](C)C(=O)NCCCO)cc1	222971613	IJFKZQMCSCWVJZ-LBPRGKRZSA-N	308.378	0.931	0	40	DCAB	
CC(C)S(=O)(=O)N1CC[C@@H](Oc2ccc(N(C)C)nn2)C1	225450439	FZTQDLLTHGKQBD-LLVKDONJSA-N	314.411	0.734	0	40	DCAB	
O=C(O)c1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C(=O)O)cc1	226347037	VQBGKKRSOPBMSU-KKOKHZNYSA-N	303.270	0.978	0	40	DCAB	
Cn1nc(-c2cccnc2)cc1CNC(=O)N1CCNC1=O	239611718	FBQRUJWANXSGFT-UHFFFAOYSA-N	300.322	0.717	0	40	DCAB	
Cc1ccccc1CC(=O)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257203273	APHJEGNRUCOGEB-HZPDHXFCSA-N	304.390	0.441	0	40	DCAB	
CNc1nccnc1[C@H]1CN(C(=O)c2ccncn2)CCO1	257261171	LGAYCGLOVIJDFX-LLVKDONJSA-N	300.322	0.522	0	40	DCAB	
O=C(Cn1cccn1)N1CCO[C@H](CCc2ccncn2)C1	257310597	UFVKBDWJGAJXNV-CQSZACIVSA-N	301.350	0.533	0	40	DCAB	
CNc1nccnc1[C@@H]1CN(C(=O)c2ncccn2)CCO1	257315346	VAXDKNYFUKZAAZ-JTQLQIEISA-N	300.322	0.522	0	40	DCAB	
COc1ccccc1CC(=O)N1CCN(C(C)C)C[C@H]1C(N)=O	257330314	XNVYZWAAGBCHTE-AWEZNQCLSA-N	319.405	0.644	0	40	DCAB	
COCC(=O)N1CC2(C1)OCC[C@H]2COc1ncccc1F	306123315	AJUVZWDZCKZDKS-NSHDSACASA-N	310.325	0.863	0	40	DCAB	
CCc1ccnc(C(=O)N2CCC[C@@]3(C2)NC(=O)NC3=O)c1	408450905	KCDNCNNOMQBXFG-HNNXBMFYSA-N	302.334	0.458	0	40	DCAB	
CN1CC2(C1)CN(CCc1ccccc1)C[C@H]1C[C@@H](O)CN12	514288580	CUSBLRXKFRNGED-IAGOWNOFSA-N	301.434	0.664	0	40	DCAB	biogenic,in-vitro
Cc1c([C@@H]2[C@@H](C(=O)NCc3ccno3)CC(=O)N2C)cnn1C	519680848	WNTUCVPKJGJTNM-FZMZJTMJSA-N	317.349	0.552	0	40	DCAB	
OC[C@@H]1CCC2(CCOCC2)CN1Cc1nnnn1C1CC1	528634794	LSCOCPDDJBLLKQ-ZDUSSCGKSA-N	307.398	0.762	0	40	DCAB	
Cn1ccnc(N2CCN(CC[C@@H]3CCCNC3)CC2)c1=O	571807090	ULPKBZYKNYTKTQ-AWEZNQCLSA-N	305.426	0.292	0	40	DCAB	
COc1nc(CNC(=O)c2ccc3c(c2)OCO3)nc(OC)n1	575608628	WARXPKRBADYUQU-UHFFFAOYSA-N	318.289	0.548	0	40	DCAB	
CC1=NNC(=O)[C@@H]1CCNC(=O)c1c(C2CCC2)cnn1C	585102492	LRJVAKUOTUWYCL-LLVKDONJSA-N	303.366	0.929	0	40	DCAB	
CNC(=O)CC[C@]1(OC)CCCN(C(=O)C2CCOCC2)C1	585278538	ULEVBQFQKAFPOG-MRXNPFEDSA-N	312.410	0.947	0	40	DCAB	
COC(=O)c1cnn(C)c1CNC(=O)c1ccccc1C(=O)O	675030735	AHENYUPCBOVFJU-UHFFFAOYSA-N	317.301	0.835	0	40	DCAB	
CN(CC1CN(c2ncc(F)cn2)C1)S(=O)(=O)C1CC1	1888849431	QERRXTQBDGQRIP-UHFFFAOYSA-N	300.359	0.476	0	40	DCAB	
COCCC(=O)N[C@@H]1CCc2onc(C(=O)NCC3CC3)c2C1	2055739400	VDBLBUDLEKVWJU-LLVKDONJSA-N	321.377	0.824	0	40	DCAB	
CNC(=O)[C@@]1(n2cccn2)CCCN(Cc2cc(C)nn2C)C1	2055772702	RKGXNYDADGVJNR-MRXNPFEDSA-N	316.409	0.662	0	40	DCAB	
Cc1cc(NC(=O)CN2CCN(C[C@@H](C)O)[C@@H](C)C2)n(C)n1	106868087	CRUPMFZLSFREGK-QWHCGFSZSA-N	309.414	0.054	0	40	DCAB	
O=CN[C@@H](NC(=S)N1CCOCC1)C(Cl)(Cl)Cl	3137433	VHQDSWZDIKFDPA-LURJTMIESA-N	320.629	0.635	0	40	DCAB	
COc1ccccc1N1CCN(C(=O)[C@H]2COCCO2)CC1	48073553	LVJCQHBGQKQACV-OAHLLOKOSA-N	306.362	0.759	0	40	DCAB	
O=S(=O)(C[C@H]1CCOC1)N1CC[C@@H](Oc2cccnc2)C1	108459312	CICSSJDBJWKIKX-GXTWGEPZSA-N	312.391	0.901	0	40	DCAB	
O=C(O)COCC(=O)Nc1cccc(-c2nnnn2C2CC2)c1	44980088	GJYKHMPOGJNQFA-UHFFFAOYSA-N	317.305	0.715	0	40	DCAB	
CCN(C[C@@H](C)C(=O)OC)C(=O)c1cccc(-n2cnnn2)c1	58378496	IBMOTJBPHYQTQE-LLVKDONJSA-N	317.349	0.934	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)N[C@@H](Cc1ccccc1)C(N)=O	58358186	RRSXRXKYYOYKHD-LBPRGKRZSA-N	323.374	0.666	0	40	DCAB	
O=C1CNC(=O)N1CCn1nc(-c2ccc(F)cc2)oc1=O	28015246	UQIVMSUGMOGKLM-UHFFFAOYSA-N	306.253	0.194	0	40	DCAB	
CC(C)(CNC(=O)Cn1[nH]c(=O)ccc1=O)c1ccccc1	89761747	FPGHPDUGZAODCE-UHFFFAOYSA-N	301.346	0.631	0	40	DCAB	
NC(=O)[C@H]1CN(C(=O)COC(=O)C2CC2)c2ccccc2O1	29271041	LBYDHMFFVKHELE-GFCCVEGCSA-N	304.302	0.219	0	40	DCAB	
CN1C[C@@H](C(=O)N2CCN(CCc3ccccc3)CC2)CC1=O	46181346	ZJNVRIRSWBRUGE-INIZCTEOSA-N	315.417	0.852	0	40	DCAB	
COC(=O)CNC(=O)CSc1nnc(-c2ccccc2)n1C	2657021	SZWPQUVRPXGDCY-UHFFFAOYSA-N	320.374	0.863	0	40	DCAB	
CCCNC(=O)[C@@H]1CCCN1S(=O)(=O)N1CCC(C)CC1	37170294	MFOSBTKYFMQBSH-ZDUSSCGKSA-N	317.455	0.954	0	40	DCAB	
CNS(=O)(=O)c1cc(OC)c(OC)cc1CCC(=O)O	62709963	PQVFJNYVBMCWQW-UHFFFAOYSA-N	303.336	0.629	0	40	DCAB	
C[C@@H](CNC(=O)N[C@H]1CCS(=O)(=O)C1)CN1CCCC1	48731050	ZNULVOYKFGYHRF-RYUDHWBXSA-N	303.428	0.205	0	40	DCAB	
CC(C)(C)c1ncc(C(=O)NCCNS(C)(=O)=O)s1	49045975	XXBNDHBLUNYBGK-UHFFFAOYSA-N	305.425	0.720	0	40	DCAB	
CC[C@@H](O)CN1CCN(C(=O)c2ccc3nnc(C)n3c2)CC1	75606108	KCFYWGHHRKZYLD-CQSZACIVSA-N	317.393	0.566	0	40	DCAB	
CC[C@H](CO)N1CCN(Cc2ccc(C(=O)NC)cc2)CC1	75962488	YMBBGXBTJAXDES-MRXNPFEDSA-N	305.422	0.935	0	40	DCAB	
CC(C)OC(=O)CNC(=O)CCNC(=O)OCC(F)(F)F	65487905	GTQAAUZTMPDTSK-UHFFFAOYSA-N	314.260	0.733	0	40	DCAB	
NC(=O)[C@@H]1CCCCN1CC(=O)Nc1ccc2c(c1)OCO2	14183499	HFTMVQPZIBQRSC-NSHDSACASA-N	305.334	0.694	0	40	DCAB	
O=C1CN(C(=O)c2nc(N3CCCC3)ncc2Cl)CCN1	71808707	QBWXRWZWQZROAA-UHFFFAOYSA-N	309.757	0.302	0	40	DCAB	
Cc1cnn(C[C@H]2CN(CC(=O)Nc3cc(C)no3)CCO2)c1	69452079	FJUNODMLTMKPDU-CYBMUJFWSA-N	319.365	0.827	0	40	DCAB	
CC[C@H](C)NC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1=O	71921710	QQXVCQSIIWUOEL-NSHDSACASA-N	313.398	0.980	0	40	DCAB	
Cc1cccc(CC(=O)N(C)C[C@H](O)CN2CCOCC2)c1	83002100	LLDGMYQHWJRPTL-INIZCTEOSA-N	306.406	0.689	0	40	DCAB	
C[C@H](C(=O)N1CCCN(Cc2cnn(C)c2)CC1)n1cccn1	72279828	DZRPEZNJGYWHEM-CQSZACIVSA-N	316.409	0.912	0	40	DCAB	
O=C(Cn1cnnn1)Nc1nc(-c2ccc(F)cc2)ns1	72281458	RVFKJFXFUGRWGD-UHFFFAOYSA-N	305.298	0.969	0	40	DCAB	
CCCS(=O)(=O)CC(=O)N1CCSC[C@@H]1CC(=O)O	95424718	WXYDLIBVCLMFHD-VIFPVBQESA-N	309.409	0.230	0	40	DCAB	
Cc1cnc(CNC(=O)Cc2cn3c(n2)[C@H](C)N(C)CC3)cn1	306143246	XXAFYZCMGTWPSN-LBPRGKRZSA-N	314.393	0.847	0	40	DCAB	
CCOC(=O)CCC(=O)Nc1ccc(-n2nnn(C)c2=O)cc1	75163059	WVBWLUQHINYBGU-UHFFFAOYSA-N	319.321	0.248	0	40	DCAB	
CCOc1nnc(CN2CCN(Cc3noc(C)n3)CC2)s1	79311546	DQGQSFPSOHPVRC-UHFFFAOYSA-N	324.410	0.946	0	40	DCAB	
COCC(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1	224265408	PIQPUJPUMVMWDM-UHFFFAOYSA-N	316.379	0.078	0	40	DCAB	
CN(C)CCN1CC[C@@]2(CCCN(C(=O)[C@H]3CCOC3)C2)C1=O	96073949	TUKHRMPRMOQCCX-WMLDXEAASA-N	323.437	0.426	0	40	DCAB	
CN(C)C(=O)N1CCOC[C@@]2(CCN(Cc3nccn3C)C2)C1	96062384	LNDNUNYBNWQBSA-MRXNPFEDSA-N	321.425	0.626	0	40	DCAB	
Cn1cc(CN2CC3(CO[C@H](CNC(=O)C4CCC4)C3)C2)cn1	96239527	PDHCOOYQZNQULO-HNNXBMFYSA-N	318.421	0.927	0	40	DCAB	
O=C(O)C1(c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1	96515623	WBAMRMVGTCBFLP-UHFFFAOYSA-N	311.359	0.824	0	40	DCAB	
CCO[C@H]1CO[C@@]2(CCCN(C(=O)CS(C)(=O)=O)C2)C1	96107235	RTRUFOQAKZECBN-YPMHNXCESA-N	305.396	0.218	0	40	DCAB	
Cc1noc(C)c1CNS(=O)(=O)c1cnn(CC(=O)O)c1	92326020	ZHFQJYXJJFEPCZ-UHFFFAOYSA-N	314.323	0.051	0	40	DCAB	
CC(=O)N[C@H]1CCN(C(=O)Cc2ccc(F)cc2)CC[C@@H]1O	257238410	HKWVEFAQUUJOJX-GJZGRUSLSA-N	308.353	0.856	0	40	DCAB	
CN(C(=O)c1cn(C)cn1)[C@@H]1CCC[C@@H](N2CCOCC2)[C@@H]1O	257283007	OWIRRKKPCWYOOB-RBSFLKMASA-N	322.409	0.106	0	40	DCAB	
CN(CCn1nc2ccccn2c1=O)CC(=O)NC(C)(C)C	26907303	XNCUZPMKWULPTL-UHFFFAOYSA-N	305.382	0.343	0	40	DCAB	
CNC(=O)[C@H]1CN(C(=O)C2CCC2)CCN(C2CCOCC2)C1	257290047	QBIVOYDQPWRFQU-CQSZACIVSA-N	323.437	0.472	0	40	DCAB	
Cn1ccnc1C(=O)N1CCO[C@H](CCc2ccnc(N)c2)C1	257269029	MOGQNMVMTTYLKS-CYBMUJFWSA-N	315.377	0.871	0	40	DCAB	
CO[C@H](CNC(=O)CN1C(=O)CCC1=O)c1ccccc1C	96104942	ZLNXOGUCVRPYAH-CYBMUJFWSA-N	304.346	0.948	0	40	DCAB	
NC(=O)[C@H]1CCCN(C(=O)Cn2cc(Br)cn2)C1	75572746	LHPFFSKACRHCBD-QMMMGPOBSA-N	315.171	0.370	0	40	DCAB	
Cc1nonc1CN(C)Cc1ccnc(N2CCOCC2)n1	19657887	NPQGQOUFYSBYAP-UHFFFAOYSA-N	304.354	0.637	0	40	DCAB	
Cc1cnn(CC(=O)N2CCC[C@]2(C)C(=O)N2CCOCC2)c1	19746533	IKYUDURZEGZDKJ-MRXNPFEDSA-N	320.393	0.431	0	40	DCAB	
CNC(=O)N(C)c1ccc(B(O)OC(C)(C)C(C)(C)O)cc1	200326652	QPDYXHVTHMTVAY-UHFFFAOYSA-N	308.187	0.716	0	40	DCAB	
c1cnc(N2C[C@@H]3CN(c4ncnc5n[nH]cc45)C[C@H]3C2)nc1	1888890440	MYOAGTJSTICQBK-QWRGUYRKSA-N	308.349	0.716	0	40	DCAB	
COc1nccnc1N1CCC[C@@H](NS(=O)(=O)C2CC2)C1	1889109976	HJHQRUUBNFYFFC-SNVBAGLBSA-N	312.395	0.536	0	40	DCAB	
O=C(c1cc[nH]n1)N1C[C@@H]2OCCN(C[C@@H]3CCCO3)[C@H]2C1	1565545167	AXHLJVOTRFFHME-UBHSHLNASA-N	306.366	0.114	0	40	DCAB	
COc1cc(C(=O)N2CCc3ncnc(N(C)C)c3CC2)on1	1565550018	MQNVCGKBTKLHCG-UHFFFAOYSA-N	317.349	0.780	0	40	DCAB	
NC(=O)Cn1ccn(-c2ccc(Br)cc2)c(=O)c1=O	4570011	WFGHUCSLNSSRIF-UHFFFAOYSA-N	324.134	0.247	0	40	DCAB	
CS(=O)(=O)c1ccc(N2CC(C(=O)N3CCOCC3)C2)cc1	2298048641	GZWLUWYCUHNEMT-UHFFFAOYSA-N	324.402	0.385	0	40	DCAB	
CCNC(=O)CN1CCC(Oc2ccn3nccc3n2)CC1	2298100646	SKNMBJIHTLSBFD-UHFFFAOYSA-N	303.366	0.709	0	40	DCAB	
CC(C)c1nnc(NC(=O)Cn2ccc(=O)n(C)c2=O)s1	30601148	SKWDMEWWOJEBNE-UHFFFAOYSA-N	309.351	0.161	0	40	DCAB	
O=C(CN1CCCS1(=O)=O)NCCc1ccc(F)cc1	40513436	KJXSDAUBBMSKSC-UHFFFAOYSA-N	300.355	0.520	0	40	DCAB	
CN(CC(=O)NC(C)(C)C)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O	101079385	ZSARRHHMKUVZEG-RYUDHWBXSA-N	307.394	0.742	0	40	DCAB	
CCOC(=O)N1CCOCCN(C(=O)OCC)CCOCC1	242362	JHEBQDQAUNXIAL-UHFFFAOYSA-N	318.370	0.950	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=O)CNc2ccc(F)cc2)CC1	53780646	WMMUACHQGWDAJU-UHFFFAOYSA-N	315.370	0.341	0	40	DCAB	
C[C@H](C(=O)O)N(C)S(=O)(=O)c1ccc2c(c1)oc(=O)n2C	54053843	MNXLTKMEYDBLLJ-SSDOTTSWSA-N	314.319	0.225	0	40	DCAB	
O=C(CSc1nnnn1-c1ccccc1O)N1CCOCC1	107937	UVAZMCYIZBDXDX-UHFFFAOYSA-N	321.362	0.319	0	40	DCAB	
CC(C)OCCCNC(=O)C1CCN(S(C)(=O)=O)CC1	2803909	RWPHHOWEEVMDSK-UHFFFAOYSA-N	306.428	0.589	0	40	DCAB	
Nn1c(SCC(=O)N2CCCc3ccccc32)nncc1=O	4338024	LTBJLNLMZKOMEY-UHFFFAOYSA-N	317.374	0.424	0	40	DCAB	
CCN1C[C@H](CN(C)CCC(=O)NC(N)=O)Oc2ccccc21	11193525	DAXSIUYACVPEBQ-LBPRGKRZSA-N	320.393	0.791	0	40	DCAB	
COCCNC(=O)Cn1nc2c3ccccc3nc(C)n2c1=O	12144982	RVDXARAIHJUWEV-UHFFFAOYSA-N	315.333	0.115	0	40	DCAB	
CNC(=O)C1CCN(Cn2nnc3ccccc3c2=O)CC1	12934870	VGSQOBVGOXMGRO-UHFFFAOYSA-N	301.350	0.207	0	40	DCAB	
COC(=O)CCNC(=O)CCn1cnc2ccccc2c1=O	23193239	FZRAZJMNQLZUFM-UHFFFAOYSA-N	303.318	0.466	0	40	DCAB	biogenic
C[C@H]1C[C@H]1C(=O)N1CCN(c2ncnc3c2cnn3C)CC1	23462337	XKDJWXHCVZJHOG-WDEREUQCSA-N	300.366	0.668	0	40	DCAB	
Cc1cc(N[C@@H](C)C(=O)NC(N)=O)ccc1NS(C)(=O)=O	32771615	IPGFHWQFJJYJTL-QMMMGPOBSA-N	314.367	0.362	0	40	DCAB	
O=S(=O)(NCc1cccnc1)c1ccc(-n2cnnn2)cc1	35311793	BCVZMTURHJHUDT-UHFFFAOYSA-N	316.346	0.536	0	40	DCAB	
COCC(=O)N1CCN(C(=O)Cc2ccc(OC)cc2)CC1	40542342	MUENMOGPGKAQCQ-UHFFFAOYSA-N	306.362	0.555	0	40	DCAB	
CC(C)NC(=O)CN1CCCN(C(=O)c2cccnc2)CC1	42397465	VKYZLUWXSUSYTG-UHFFFAOYSA-N	304.394	0.754	0	40	DCAB	
Cc1cccc(CS(=O)(=O)NC[C@H]2CCS(=O)(=O)C2)c1	44456981	OPTHAEBCKBADDJ-CYBMUJFWSA-N	317.432	0.849	0	40	DCAB	
CC(C)(C)c1nc(CN2CCC[C@H](NS(C)(=O)=O)C2)no1	44977451	JKXNCRLQCUUFGW-JTQLQIEISA-N	316.427	0.881	0	40	DCAB	
CC(C)N1CCN(S(=O)(=O)c2ccc(C(N)=O)cc2)CC1	48309754	WSYSYHKNUYYJCK-UHFFFAOYSA-N	311.407	0.500	0	40	DCAB	
CC(C)S(=O)(=O)NCCNC(=O)COc1ccccc1	48311721	LINJXDNYTNFXMU-UHFFFAOYSA-N	300.380	0.509	0	40	DCAB	
CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)Cn1cc(C)cn1	58332260	MXGHWCRGZFEDPU-HNNXBMFYSA-N	312.373	0.891	0	40	DCAB	
CC(=O)NCCNC(=O)C1CCN(c2ccc(C)cn2)CC1	65410484	HXMGLJQEBXXNAT-UHFFFAOYSA-N	304.394	0.859	0	40	DCAB	
CS(=O)(=O)N1CCC(CNC(=O)Nc2ccncc2)CC1	65539791	WWHYSMPPQAHTGN-UHFFFAOYSA-N	312.395	0.875	0	40	DCAB	
NC(=O)CN(CC(N)=O)C(=O)CSc1ccccc1Cl	68340176	XAVVUJOBSUMSJZ-UHFFFAOYSA-N	315.782	0.231	0	40	DCAB	
Cc1cnn(C[C@H](C)NCC(=O)NC2CCN(C3CC3)CC2)c1	71874872	GBEFRNRPBOXCTE-AWEZNQCLSA-N	319.453	0.913	0	40	DCAB	
CN1CCN(C(=O)[C@H]2OCC(=O)N(C)[C@@H]2c2ccccc2)CC1	72238000	FBZJHPOYFFZLAQ-CVEARBPZSA-N	317.389	0.359	0	40	DCAB	
CC(=O)N1CCN(c2cnc([C@H]3CCCN(C)C3)cn2)CC1	72365063	GYJASGCFKWELRA-AWEZNQCLSA-N	303.410	0.954	0	40	DCAB	
O=c1ccc(-c2ccccc2)nn1CCNC[C@]1(O)CCNC1	72423997	MMCUKJXABFMVKV-KRWDZBQOSA-N	314.389	0.224	0	40	DCAB	
Cc1ccc(-c2cc(C(=O)N3CCN(CCO)CC3)[nH]n2)o1	75572708	CILFYIJSPDFMRF-UHFFFAOYSA-N	304.350	0.728	0	40	DCAB	
O=C1CNC(=O)N1CCN1CCO[C@H](c2ccc(F)cc2)C1	75609390	UFCMTJMEKRPSRK-ZDUSSCGKSA-N	307.325	0.751	0	40	DCAB	
NC(=O)[C@H]1COCCN1C(=O)c1ccc(OCC2CC2)cc1	91781829	MKCBJRYIABBDJX-CQSZACIVSA-N	304.346	0.802	0	40	DCAB	
O=C(CO)N1CC[C@H](F)[C@]2(CCN(C(=O)c3ccco3)C2)C1	96078735	QJKBGQVEWVAFKG-SWLSCSKDSA-N	310.325	0.675	0	40	DCAB	
Cn1cc(N2C(=O)C[C@H]3[C@H]2CCN3C(=O)[C@H]2CCCO2)cn1	96184185	XNVXLXVFOZOZSJ-FRRDWIJNSA-N	304.350	0.305	0	40	DCAB	
CS(=O)(=O)N1CCOC[C@@]2(CCN(Cc3ccco3)C2)C1	96202158	XRXQEJBKEXDMOC-CQSZACIVSA-N	314.407	0.764	0	40	DCAB	
C[C@@H](N)C(=O)Nc1ccc(F)c(N2CCS(=O)(=O)CC2)c1	96999976	KZQVUYAJWXGWIJ-SECBINFHSA-N	315.370	0.346	0	40	DCAB	
C[C@]12CCC(=O)N1[C@@H](C(=O)N[C@@H]1CCc3nccn3C1)CS2	97197771	SOGIEMALIOTPKM-HFAKWTLXSA-N	320.418	0.768	0	40	DCAB	
Cn1c(=O)[nH]c(=O)c2c1nc(S)n2Cc1ccc(F)cc1	100641521	VGRSXJXNHZHGOF-UHFFFAOYSA-N	306.322	0.899	0	40	DCAB	
CCN(C(=O)c1ccc(Cl)cc1)[C@H]1CS(=O)(=O)C[C@@H]1O	217375315	YXPAKVOLBXFNTI-RYUDHWBXSA-N	317.794	0.960	0	40	DCAB	
CN(C)C(=O)CCNC(=O)[C@@H]1CCC(=O)N1Cc1cccs1	223294037	DIEUAOIDTFAPDJ-LBPRGKRZSA-N	323.418	0.834	0	40	DCAB	
COCC(=O)NCCn1nc(-c2cnccn2)cc1C1CC1	238978594	ZZSXCFDFSMZXJE-UHFFFAOYSA-N	301.350	0.980	0	40	DCAB	
Cc1cc(C)nc([C@H]2CN(C(=O)Cc3nonc3C)CCO2)n1	257221861	DQVSMTSFAXYAOQ-CYBMUJFWSA-N	317.349	0.927	0	40	DCAB	
CNC(=O)c1ccc(C2CCN([C@H]3COC[C@@H]3O)CC2)nc1	257313815	UUFSCWSTJBZKLP-GJZGRUSLSA-N	305.378	0.380	0	40	DCAB	
CCNC(=O)[C@H](C)N(c1ccc(OC)cc1)S(C)(=O)=O	408772196	FEIGOPGZLGXOPD-JTQLQIEISA-N	300.380	0.986	0	40	DCAB	
CNC(=O)CC[C@@]1(OC)CCCN(C(=O)c2nonc2C)C1	585276674	HDBRTAGVSVWPLW-AWEZNQCLSA-N	310.354	0.525	0	40	DCAB	
CCN(CC)C[C@]1(O)CN(C(=O)CCc2ccccc2)C[C@H]1O	585290955	HRVINTJAKRYYEX-AEFFLSMTSA-N	320.433	0.895	0	40	DCAB	
O=C(Cn1ccc2ccccc21)NC[C@@H]1COC[C@@H](O)[C@H]1O	643585170	OLMKPYFYCXMXAM-XPKDYRNWSA-N	304.346	0.126	0	40	DCAB	
CC(=O)N[C@@H]1C(O)=C2O[C@@H](c3ccccc3)OC[C@H]2O[C@H]1O	1560404627	WXFOXDIESQZYBU-FKGLVLAHSA-N	307.302	0.724	0	40	DCAB	
Brc1cnn(CC2CN(C[C@@H]3COCCO3)C2)c1	1889064701	ONXMBLUUUGDGLJ-GFCCVEGCSA-N	316.199	0.993	0	40	DCAB	
CC(=O)N1CC[C@@H](N2CCN(C)CC2)[C@@H]1Cc1cccnc1	2055718112	QECLTYIRUUQQOL-SJORKVTESA-N	302.422	0.861	0	40	DCAB	
COCC(=O)N1C[C@H](C(=O)Nc2cnccn2)C[C@H]2OCC[C@H]21	2055772183	DSYWNSPKAWRCPX-IJLUTSLNSA-N	320.349	0.068	0	40	DCAB	
COc1cnc(O[C@H]2CCN(c3cc(=O)n(C)cn3)C2)nc1	2086954090	BBWGTUDJISCOCI-JTQLQIEISA-N	303.322	0.237	0	40	DCAB	
CCNC(=O)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1	8269938	DKDZJAQQZDTMCQ-LBPRGKRZSA-N	312.391	0.894	0	40	DCAB	
CC[C@H](C)NC(=O)CCNC(=O)c1ccc(-n2cnnn2)cc1	58210248	XMFUMHIMFXDQCB-NSHDSACASA-N	316.365	0.697	0	40	DCAB	
O=C(C[C@H]1NC(=O)c2ccccc2NC1=O)NCc1ccccn1	36589888	QAXQJGIKZBICHL-CQSZACIVSA-N	324.340	0.839	0	40	DCAB	
C[C@@H](NC(N)=O)C(=O)NCCc1cnn(-c2ccccc2)c1	11147591	MQJNOKJJFSRWQE-LLVKDONJSA-N	301.350	0.588	0	40	DCAB	
CC(=O)N1CCN(c2c(NC3CCCCC3)c(=O)c2=O)CC1	101442216	FYHJTNQXYVPIOQ-UHFFFAOYSA-N	305.378	0.696	0	40	DCAB	
CCc1cnc2c(c1SCC(C)=O)c(=O)n(C)c(=O)n2C	10216635	FFSIHIBBKGSQKA-UHFFFAOYSA-N	307.375	0.876	0	40	DCAB	
Cc1ccc(S(=O)(=O)NCCCn2ncccc2=O)s1	23242002	JWMQQVJYNQRXJP-UHFFFAOYSA-N	313.404	0.982	0	40	DCAB	
Cn1ccc(NC(=O)[C@H]2COCC(=O)N2Cc2ccccc2)n1	89756677	RJZQVEDKZBPMEI-CYBMUJFWSA-N	314.345	0.786	0	40	DCAB	
NC(=O)N1CCC[C@@H]1COC(=O)c1ccnc(-n2ccnc2)c1	95942878	WTYVASMMXVDOIO-GFCCVEGCSA-N	315.333	0.967	0	40	DCAB	
CNS(=O)(=O)c1ccc(O[C@@H](C)C(=O)NC(C)C)cc1	408593207	PPLBHLLDCGCDBL-JTQLQIEISA-N	300.380	0.887	0	40	DCAB	
Nc1ccc(N2CCN(c3nccn(C4CC4)c3=O)CC2)cn1	301153372	OPMSWELLMCUMKG-UHFFFAOYSA-N	312.377	0.882	0	40	DCAB	
C[C@]1([C@@H]2CCCN(CCc3ccncc3)C2)NC(=O)NC1=O	76059291	FFRUIKUBULLSJD-CZUORRHYSA-N	302.378	0.934	0	40	DCAB	
CN(C(=O)c1ccc(Cl)cc1)[C@H]1CS(=O)(=O)C[C@H]1O	217375122	NAJSOLVPGACNAL-WDEREUQCSA-N	303.767	0.570	0	40	DCAB	
O=C(O)c1cnc(N2CCN(c3ccccc3)CC2)[nH]c1=O	36034124	ZTOVBFMTOMIZBW-UHFFFAOYSA-N	300.318	0.795	0	40	DCAB	
COCCCNC(=O)CN(C)[C@H](C)C(=O)Nc1cc(C)no1	63510723	VJPOXLZMDPVCRD-LLVKDONJSA-N	312.370	0.395	0	40	DCAB	
CCn1cnnc1CNC(=O)[C@]1(N)CCc2c(OC)cccc21	1578359530	OCGDHYFNJRACDB-INIZCTEOSA-N	315.377	0.723	0	40	DCAB	
COCC[C@@H](CO)NC(=O)NC[C@@H]1N(C)CCCC1(C)C	225585058	YFQDUVWOVLNMGY-STQMWFEESA-N	301.431	0.803	0	40	DCAB	
CCOC(=O)C(C)(C)c1csc(Cn2ccc(=O)[nH]c2=O)n1	225565777	MSPXRCFOKCAQQJ-UHFFFAOYSA-N	323.374	0.882	0	40	DCAB	
CN(C)CC(=O)N1CC[C@@]2(CCN(Cc3ccccn3)C2=O)C1	96159491	ADNRSDPGWLQKHD-KRWDZBQOSA-N	316.405	0.594	0	40	DCAB	
CN(C)C(=O)[C@H]1CCC2(CCN(C(=O)c3cnccn3)CC2)O1	96061143	WCDCSOJDDBKUAR-CYBMUJFWSA-N	318.377	0.719	0	40	DCAB	
Cc1cc(CS(=O)(=O)NCCN2CCOCC2(C)C)on1	330132957	LSSVSYFYAULNII-UHFFFAOYSA-N	317.411	0.513	0	40	DCAB	
COCCNC(=O)C[C@@H]1C[C@H]2CN(Cc3cnn(C)c3)C[C@H]2O1	96219619	CKTCBJPJTDVGQX-SOUVJXGZSA-N	322.409	0.162	0	40	DCAB	
CCOCC(=O)N1Cc2nccn2C[C@H](CN2CCCC2)C1	96188394	RYTOFRIDLPQZJN-AWEZNQCLSA-N	306.410	0.974	0	40	DCAB	
CCS(=O)(=O)N1C[C@H](OCc2cccnc2)[C@H]2COC[C@H]21	96185079	NVJDEFABRFSUFR-MJBXVCDLSA-N	312.391	0.647	0	40	DCAB	
O=C([C@H]1CN(C2CCOCC2)Cc2ccnn21)N1CCOCC1	247863298	NMZPGACVJNXPBB-OAHLLOKOSA-N	320.393	0.278	0	40	DCAB	
CCC[C@H](O)C[C@@H]1C[C@H](O)/C=C/[C@@H](O)[C@H](O)C(C)(C)C(=O)O1	253390053	SGGHIPLOACRCAZ-FNLFQXNBSA-N	316.394	0.518	0	40	DCAB	biogenic,in-vitro
Cc1cnc(C(=O)N(C)[C@@H]2CC[C@@H](N3CCCC3)[C@@H]2O)cn1	257256001	KJRVWXDAMUSYNS-RBSFLKMASA-N	304.394	0.845	0	40	DCAB	
CC(C)(C)S(=O)(=O)c1ccc(N2CC[C@@H](C(N)=O)C2)cn1	267575952	YBMWXJXZYGRBBO-SNVBAGLBSA-N	311.407	0.965	0	40	DCAB	
CN(Cc1ccc(-n2cccn2)cc1)C[C@@H]1COC[C@@H](O)[C@H]1O	585290439	CYBPWOBUSNDQFO-OIISXLGYSA-N	317.389	0.672	0	40	DCAB	
Cc1noc(C)c1C(=O)N1C[C@H]2ON=C(C(=O)NC3CC3)[C@H]2C1	585109155	YKUUMPAYOHJUTB-WDEREUQCSA-N	318.333	0.397	0	40	DCAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)COc2c(C)cccc2C)[C@@H]1O	585287020	RAMSEQQFIRNGDZ-FMKPAKJESA-N	323.389	0.915	0	40	DCAB	
NC(=O)[C@H](NC(=O)CN1CCCCCC1=O)c1ccccc1	55312191	QQCKAIQTCGGXEV-OAHLLOKOSA-N	303.362	0.732	0	40	DCAB	
CCc1nc(CN(C)[C@@H]2CCN([C@@H]3C[C@H](C)OC3=O)C2)no1	78891527	DNVYURGPNXMUQJ-QJPTWQEYSA-N	308.382	0.842	0	40	DCAB	
CCc1cc2cc3c(cc2n2c(=O)n(CC(N)=O)nc12)OCO3	12144866	IQCOXXDEMTYXRH-UHFFFAOYSA-N	314.301	0.426	0	40	DCAB	
CNS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)O)c1	166832957	JLIWDBSBLMKTEC-UHFFFAOYSA-N	300.336	0.130	0	40	DCAB	
Cc1cccc(O[C@H]2CCN(C(=O)CN3CCOC3=O)C2)n1	238849156	JBAGVYIZQIZGGA-LBPRGKRZSA-N	305.334	0.822	0	40	DCAB	
CCNC(=O)NC(=O)[C@H](C)Sc1ncnc2c1cnn2C	11680503	SXWQEPNVLLOTNC-ZETCQYMHSA-N	308.367	0.690	0	40	DCAB	
CC(C)CNC(=O)[C@H]1C[C@H]2CN(C(=O)c3csnn3)C[C@H]1O2	1565550580	DUNQNXKHTAEDCX-JBLDHEPKSA-N	324.406	0.540	0	40	DCAB	
COCCn1cc2c(n1)[C@@H](CNC(=O)c1cc[nH]n1)OCC2	2055759360	PDZKDVFSDHKTLZ-GFCCVEGCSA-N	305.338	0.296	0	40	DCAB	
O=C(N[C@@H]1C[C@@H](O)[C@@H](CO)C1)c1cc(-c2ccccc2)n[nH]1	85468446	UZYPTTZDNVZLMP-TYNCELHUSA-N	301.346	0.938	0	40	DCAB	
Cc1nnnn1/C(=C\c1ccccc1)C(=O)N1CCN(C)CC1	50079542	DBDMTXBTFXSTFF-QINSGFPZSA-N	312.377	0.754	0	40	DCAB	
CNC(=O)NC(=O)CNc1cc(S(C)(=O)=O)ccc1F	31556871	RGKHAYKSKQICBC-UHFFFAOYSA-N	303.315	0.097	0	40	DCAB	
NC(=O)[C@@H]1CCN(C(=O)c2cccnc2OCC(F)(F)F)C1	41132640	DZBHCDGGAZGLLU-MRVPVSSYSA-N	317.267	0.970	0	40	DCAB	
CCC[C@H](C)N(C)C(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C	41474025	NGMKZNKBAKOFQY-JTQLQIEISA-N	318.377	0.893	0	40	DCAB	
OCCN1CCN(C[C@H](O)COCc2ccccc2F)CC1	33526511	PVCYEHFLYKIVMI-HNNXBMFYSA-N	312.385	0.313	0	40	DCAB	
CC(=O)Cn1c(CN2CCN(C)CC2)nc2ccccc2c1=O	22927207	VBGLJJZXYWAVRL-UHFFFAOYSA-N	314.389	0.733	0	40	DCAB	
CCNc1nc(NC(C)C)nc(N(C#N)[C@H](C)C(=O)N(C)C)n1	499511	NNTNLSWRYAEVFN-SNVBAGLBSA-N	320.401	0.888	0	40	DCAB	
O=C1c2ccccc2C(=O)N1N1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O	1732735	JGECWOMUNUZZSY-BKUVIOGVSA-N	312.281	0.360	0	40	DCAB	
COc1cc(OC)cc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)c1	2711201	RYTNNDMLDBTMAW-UHFFFAOYSA-N	319.317	0.354	0	40	DCAB	
CN(CC(=O)N1CCc2ccccc21)[C@@H]1CCS(=O)(=O)C1	3327824	NUCMTUBIMQUGAI-CYBMUJFWSA-N	308.403	0.695	0	40	DCAB	
O=C1NCCCC[C@H]1NS(=O)(=O)c1ccc2c(c1)CCO2	4332863	NCSLDSMRYPXUPB-GFCCVEGCSA-N	310.375	0.569	0	40	DCAB	
COc1ccc(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)c(OC)c1	4504485	DQSOVEJLYXZANX-JTQLQIEISA-N	313.375	0.963	0	40	DCAB	
CCc1ccc(NC(=O)C[C@H](NCCOCCO)C(=O)O)cc1	4939497	MWMOVNBVYIGETN-AWEZNQCLSA-N	324.377	0.629	0	40	DCAB	
Cc1ccc(-n2nnc(C(=O)N3CCOCC3)c2N)cc1F	4984812	YZIMIGZBDFJJOQ-UHFFFAOYSA-N	305.313	0.769	0	40	DCAB	
Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)[nH]c1=O	5640580	PLNVQKADEZXCCZ-UHFFFAOYSA-N	320.330	0.933	0	40	DCAB	
CSc1nnc(CSc2nnc3n(N)cnn23)s1	12371921	BNMRWEMGDSKCNO-UHFFFAOYSA-N	300.398	0.505	0	40	DCAB	
Cc1cc(NC(=O)N2CCN(CC(=O)NCC(C)C)CC2)no1	12933059	KQIFBZYOBKHWPS-UHFFFAOYSA-N	323.397	0.905	0	40	DCAB	
CN(C)C(=O)[C@@]1(C)CCCN1C(=O)Cn1nnc2ccccc21	19746792	MJIWLOHHLGUZHP-MRXNPFEDSA-N	315.377	0.901	0	40	DCAB	
COc1cc(C(C)=O)ccc1OC[C@@H](O)CN1CCOCC1	19999716	UCWXLQPEBXTLHL-AWEZNQCLSA-N	309.362	0.970	0	40	DCAB	
O=C(O)c1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1	20265800	OCFUMPVNNJSMMF-CQSZACIVSA-N	324.402	0.694	0	40	DCAB	
NS(=O)(=O)Cc1ccc(CNC(=O)N2CCOCC2)cc1	27337778	LZQNUFZINKPSQU-UHFFFAOYSA-N	313.379	0.017	0	40	DCAB	
COCCN1C[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)CC1=O	33449896	HFAOQWIGEVTKAR-MNOVXSKESA-N	300.355	0.097	0	40	DCAB	
Cc1cnc(C(=O)NC[C@H]([C@@H]2CCOC2)N2CCOCC2)cn1	44911430	OJHYNOCFQBHERX-UKRRQHHQSA-N	320.393	0.252	0	40	DCAB	
O=C(NCc1ccoc1)NC[C@H]([C@H]1CCOC1)N1CCOCC1	44967829	HTVQNXXMENSRCR-LSDHHAIUSA-N	323.393	0.816	0	40	DCAB	
O=C(NC[C@H]1CCS(=O)(=O)C1)N(C[C@H]1CCOC1)C1CC1	44968223	GEQFVISXVBXTQG-VXGBXAGGSA-N	316.423	0.632	0	40	DCAB	
Cc1nnc(NC(=O)Nc2cnn(CC(=O)NC3CC3)c2)s1	52797481	VQBAVXOZBGCOBD-UHFFFAOYSA-N	321.366	0.966	0	40	DCAB	
CC(=O)N1CCCN(C(=O)Cn2nnc3ccccc32)CC1	55199294	ZBLFNJHCNMGWFQ-UHFFFAOYSA-N	301.350	0.512	0	40	DCAB	
NC(=O)[C@@H]1CCN(C(=O)NCc2ccccc2-n2ccnc2)C1	56895499	UQEDWCBPOCCNGW-CYBMUJFWSA-N	313.361	0.889	0	40	DCAB	
Cc1cc(NC(=O)Cn2c(=O)n(C)c(=O)c3sccc32)no1	57426453	XDBMZHWWHQAKCQ-UHFFFAOYSA-N	320.330	0.697	0	40	DCAB	
CC(C)c1nn(C)c(N(C)C)c1CNCCNS(C)(=O)=O	65496900	SPXXWTXTXVLTOR-UHFFFAOYSA-N	317.459	0.248	0	40	DCAB	
O[C@H](COC[C@@H]1CCCO1)CN1CCC[C@H]1Cn1cncn1	69625285	DYKGYJZWIHBTBU-KKUMJFAQSA-N	310.398	0.299	0	40	DCAB	
O[C@H](COc1ccccc1)CN1CCO[C@H](Cn2cncn2)C1	69810408	FFPHVRICEYFSCC-HOCLYGCPSA-N	318.377	0.419	0	40	DCAB	
O=C(NCCn1nc(-n2cccn2)ccc1=O)c1ccccn1	70640945	VSPGTGYKIKACEB-UHFFFAOYSA-N	310.317	0.254	0	40	DCAB	
CCCc1cc(C(=O)N2CCC(N3CCNC3=O)CC2)[nH]n1	71821359	FHMAXLSHTVVUHE-UHFFFAOYSA-N	305.382	0.992	0	40	DCAB	
COCCn1nc(C(=O)N2CCN3CCCC[C@H]3C2)ccc1=O	71839925	JSCQDAYMSSSQPI-ZDUSSCGKSA-N	320.393	0.200	0	40	DCAB	
COc1cccc(C(=O)N2CCN(C[C@@H](C)O)CC2)c1OC	71870977	SSNBTBHVKMCZKV-GFCCVEGCSA-N	308.378	0.842	0	40	DCAB	
COCCS(=O)(=O)N(C)Cc1ccc(C(=O)OC)cc1	72273685	STVLXCNJASJCOG-UHFFFAOYSA-N	301.364	0.881	0	40	DCAB	
CS(=O)(=O)[C@@H](Cc1ccccc1)C(=O)OCCCC(N)=O	72310830	TWQSIZDBZXXKSX-LBPRGKRZSA-N	313.375	0.451	0	40	DCAB	
CN(C(=O)COc1cnc(S(C)(=O)=O)nc1)c1ccccc1	95941600	VRLGOZYWDWRKFC-UHFFFAOYSA-N	321.358	0.922	0	40	DCAB	
CN(C)C(=O)CN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1cccnc1	96056540	BKEODKVEKQRNPZ-HUUCEWRRSA-N	316.405	0.735	0	40	DCAB	
Cn1nccc1C(=O)NCCC(=O)Nc1cccc(C(N)=O)c1	96192364	MTMPJMNQFBRLPB-UHFFFAOYSA-N	315.333	0.278	0	40	DCAB	
Cn1c(CN2CCO[C@H](c3nccs3)C2)cc(=O)n(C)c1=O	97199803	QAUXCXOROKCIFA-NSHDSACASA-N	322.390	0.114	0	40	DCAB	
C[C@H]1CCCCN1[C@H](C)CNS(=O)(=O)N1CCOCC1	107572907	YHEABSAPVWVBMY-QWHCGFSZSA-N	305.444	0.416	0	40	DCAB	
CS(=O)(=O)N1CCO[C@H]2CCN(C(=O)C3CC=CC3)C[C@@H]21	108536221	AAAMKNWEIZHNLW-STQMWFEESA-N	314.407	0.214	0	40	DCAB	
CCc1cc(C(=O)NC[C@]2(O)CCN(c3cnccn3)C2)on1	257215487	CQHYNSYLYXTIIK-OAHLLOKOSA-N	317.349	0.398	0	40	DCAB	
O=C(c1cccnn1)N1CCOC[C@H](Cc2cc(O)ncn2)C1	257224879	FDUYSDZLGIKWFW-LLVKDONJSA-N	315.333	0.304	0	40	DCAB	
COCC(=O)N1CC[C@@H](Cc2cncc(-c3cc[nH]n3)n2)C1	257260019	LAZYAHVPPIBJCH-NSHDSACASA-N	301.350	0.904	0	40	DCAB	
CN(C)C(=O)COC[C@H]1CCOC12CN(C(=O)CC1CC1)C2	306133448	MLUHUBFGTJBVGX-CYBMUJFWSA-N	310.394	0.509	0	40	DCAB	
COc1ccc(NC(=O)c2nnc3n2C[C@H]2CNC[C@H]2C3)cc1	306134713	NVVDWAXGKYUTEX-GHMZBOCLSA-N	313.361	0.931	0	40	DCAB	
COc1cc(/C=C2/NC(=O)N(C)C2=O)ccc1OCC(=O)O	409190816	RATSBVSQRYENON-WEVVVXLNSA-N	306.274	0.681	0	40	DCAB	
O=C(NC[C@@H]1COC[C@@H](O)[C@H]1O)c1ccc(-c2ccccc2)[nH]1	643585162	NLGSONFXDQGHJQ-WQVCFCJDSA-N	316.357	0.780	0	40	DCAB	
Cc1cc(O)cc(=O)n1CCNc1nc(N)[nH]c2ncnc1-2	1547139562	TUUZUVXPSQQWNB-UHFFFAOYSA-N	301.310	0.175	0	40	DCAB	biogenic
Cn1nnnc1-c1ccccc1NC(=O)c1cc(C(N)=O)c[nH]1	1558679920	FDFITDHSLNHIMF-UHFFFAOYSA-N	311.305	0.556	0	40	DCAB	
CC1(C)OC2=C(O1)[C@@H](CN)O[C]2n1cnc2c(N)ncnc21	1560407713	YXFSFWWSLDAEIN-ZCFIWIBFSA-N	303.302	0.098	0	40	DCAB	
CC(C)CN1C[C@@H]2CN(C(=O)c3cccn(C)c3=O)C[C@@H]2C1=O	1565555613	LSMIIESCKQGZTE-OCCSQVGLSA-N	317.389	0.572	0	40	DCAB	
O=C([C@@H]1CN(C(=O)c2csnn2)[C@@H]2CCO[C@@H]12)N1CCCC1	1565556191	YJAIBKSUFKYSSL-JLLWLGSASA-N	322.390	0.390	0	40	DCAB	
O=S(=O)(N[C@@H]1CCCN(C[C@@H]2CCCOC2)C1)C1CC1	1889116295	TXQQKUMPELUFBC-QWHCGFSZSA-N	302.440	0.959	0	40	DCAB	
CN(C)C(=O)C1(n2cccn2)CCN(C(=O)c2cocn2)CC1	2055772918	VZFPNHSNTZDRSR-UHFFFAOYSA-N	317.349	0.591	0	40	DCAB	
CNS(=O)(=O)c1ccc(/C=C/C(=O)N2CCOCC2)cc1	12460435	GAWHTSAWRKMUTD-QPJJXVBHSA-N	310.375	0.467	0	40	DCAB	
C[C@@H](C(=O)Nc1sccc1C(N)=O)N1CCC(C(N)=O)CC1	12791453	JOFULRJWKQEPOS-QMMMGPOBSA-N	324.406	0.371	0	40	DCAB	
C[C@H]1CN(CC(=O)Nc2ccccc2S(C)(=O)=O)CCO1	24014113	DHGYRTWJGWGDHU-NSHDSACASA-N	312.391	0.749	0	40	DCAB	
S=C(NCCN1CCOCC1)NCc1ccc2c(c1)OCO2	25196558	CRFLRXYPOHPEDZ-UHFFFAOYSA-N	323.418	0.712	0	40	DCAB	
O=C(NCc1cccnc1N1CCOCC1)c1cccnc1O	31328598	FPETVTLEQXDRMK-UHFFFAOYSA-N	314.345	0.949	0	40	DCAB	
O=C(O)COCC(=O)N1CC[C@H](c2nc3ccccc3[nH]2)C1	35442870	YPJMYUKCXHTLRD-JTQLQIEISA-N	303.318	0.980	0	40	DCAB	biogenic,in-vitro
C[C@@H]1CN(C(=O)[C@@H](C)N2CCC3(CC2)OCCO3)C[C@@H](C)O1	40501324	JITGPBPQYONKQN-MGPQQGTHSA-N	312.410	0.850	0	40	DCAB	
CN(CCCOc1ccccc1)S(=O)(=O)N1CCOCC1	40520522	VAXQKIKDMHOZBR-UHFFFAOYSA-N	314.407	0.964	0	40	DCAB	
CC(C)c1noc(C2CCN(C(=O)Cn3cnnn3)CC2)n1	40714703	SJWRUHQADGVHBT-UHFFFAOYSA-N	305.342	0.586	0	40	DCAB	
C[C@H](C(=O)NCc1ccc(Cn2ccnc2)cc1)S(C)(=O)=O	44955432	WUCDGBJYCDGBIY-GFCCVEGCSA-N	321.402	0.981	0	40	DCAB	
NC(=O)CN(C1CCCC1)S(=O)(=O)N1CCCCCC1	47281738	PQNIYTRONYHDLB-UHFFFAOYSA-N	303.428	0.837	0	40	DCAB	
O=C(C[C@@H]1NC(=O)NC1=O)NCc1ccsc1-n1cccc1	56113669	JYDNIXOFTHVULU-JTQLQIEISA-N	318.358	0.753	0	40	DCAB	
COC(=O)CN(CC(=O)OC)Cc1cc(OC)cc(OC)c1	65296051	ZKJAUDLOCWBAAK-UHFFFAOYSA-N	311.334	0.852	0	40	DCAB	
COC(=O)CSc1nnnn1-c1cc(OC)ccc1OC	65489072	CGTKKODATYTKFJ-UHFFFAOYSA-N	310.335	0.945	0	40	DCAB	
CN1CCN(CCCNS(N)(=O)=O)[C@H](c2ccccc2)C1	65564265	LSIIDUNPDVBGDQ-AWEZNQCLSA-N	312.439	0.158	0	40	DCAB	
C[C@H](NC(=O)CC1CCCCC1)C(=O)NCC(=O)NC1CC1	69349534	AETHURCDSPETNW-NSHDSACASA-N	309.410	0.856	0	40	DCAB	
CNC(=O)CCNC(=O)C[C@H]1c2ccccc2CCN1C(C)=O	69490329	VJOZGJDRNSNTCF-HNNXBMFYSA-N	317.389	0.775	0	40	DCAB	
C[C@@H](O)CN1CCN(CC(=O)N(C)Cc2ccsc2)CC1	69949754	YLDLTLFICNQRSB-CYBMUJFWSA-N	311.451	0.705	0	40	DCAB	
CC1(C)[C@@H](C(=O)Nc2cccc(S(N)(=O)=O)c2)[C@H]1C(=O)O	71284643	IDVWKUUHLDAKLU-ZJUUUORDSA-N	312.347	0.629	0	40	DCAB	
C[C@H](OC(=O)C[C@@](C)(O)C(F)(F)F)C(=O)N1CCOCC1	71916809	AZOJXLOGQRJYGC-GZMMTYOYSA-N	313.272	0.480	0	40	DCAB	
Cc1ccc([C@H](C)NCCNC(=O)[C@@H](C)S(C)(=O)=O)o1	79112762	RMINARGDGYSBSC-WDEREUQCSA-N	302.396	0.788	0	40	DCAB	
Cc1cc(NC(=O)CSCC(=O)NC2CCOCC2)no1	89606738	LJWXLRXETQCBIE-UHFFFAOYSA-N	313.379	0.950	0	40	DCAB	
NC(=O)CN1CCC(C(=O)NC[C@@H](O)c2cccc(F)c2)CC1	91781652	YQGWAFADLLIUBX-CQSZACIVSA-N	323.368	0.173	0	40	DCAB	
Cn1ncc2cnn(CCS(=O)(=O)c3ccccc3)c2c1=O	95438875	LQBIUMXMEHIGQR-UHFFFAOYSA-N	318.358	0.604	0	40	DCAB	
CNC(=O)CNC(=O)[C@]12CCC(=O)N1c1ccccc1S2	95469720	LWHHANRHMILIED-CQSZACIVSA-N	305.359	0.478	0	40	DCAB	
O=C([C@H]1CCOC1)N1Cc2nccn2C[C@H](Cn2cncn2)C1	96188657	SQEQEIHWLJDSHD-STQMWFEESA-N	316.365	0.170	0	40	DCAB	
CS(=O)(=O)N1CCO[C@]2(CCCN(c3ccccn3)C2)C1	96226384	FWQUUTAIZBAJHB-AWEZNQCLSA-N	311.407	0.712	0	40	DCAB	
CC(=O)N1CC(=O)N(c2ccsc2)C[C@@]12CCN(CCO)C2	96238232	GCGJYZJSANOBEH-HNNXBMFYSA-N	323.418	0.380	0	40	DCAB	
Cc1nn(C)c(C)c1CCC(=O)Nc1cn(C)c(=O)n(C)c1=O	96418371	ZPXXODGVLQPQFF-UHFFFAOYSA-N	319.365	0.006	0	40	DCAB	
CC(C)n1nccc1NC(=O)[C@@H](C)N1CCN(CCO)CC1	98068860	HYSUUJYRAKUGFG-CYBMUJFWSA-N	309.414	0.401	0	40	DCAB	
O=c1c(CN2CCOCC2)coc(O)c1CN1CCOCC1	101374569	XFKZPQUVIRCJDJ-UHFFFAOYSA-N	310.350	0.010	0	40	DCAB	
COC(=O)C12C3[C@@H]4[C@H]1C1[C@@H]2[C@@H]3C4(Br)C12OCCO2	103073549	AGFXBZCHSCIOAO-HIVDYMIZSA-N	313.147	0.788	0	40	DCAB	
CS(=O)(=O)N1CC[C@H](c2nnc3ccc(C(=O)O)cn23)C1	106685666	HWKZYRXETGTVGX-QMMMGPOBSA-N	310.335	0.176	0	40	DCAB	
NCC(=O)NCc1cccc([C@@H]2NC(=O)N[C@H]3OCCC[C@H]32)c1	257234689	GUQTZWJHUCKOQO-QEJZJMRPSA-N	318.377	0.368	0	40	DCAB	
Cc1cc(CN2CCN(C3CCOCC3)C[C@@H](C(N)=O)C2)no1	257325055	WRGBIVWAFZXNIN-ZDUSSCGKSA-N	322.409	0.381	0	40	DCAB	
COC[C@@H]1CN(C(=O)Cc2nnc(O)c3ccccc23)CCO1	525256269	HRIKPLSTHVPAMZ-NSHDSACASA-N	317.345	0.752	0	40	DCAB	
COCC(=O)NC[C@H]1CCC2(CN(C(=O)CC(C)C)C2)OC1	575404694	DBWBOJJZHHPQDX-CYBMUJFWSA-N	312.410	0.803	0	40	DCAB	
c1n[nH]cc1CN1CCC2(CC1)C[C@@H](N1CCOCC1)CO2	2055839591	WEEYWQYENGZOGR-OAHLLOKOSA-N	306.410	0.865	0	40	DCAB	
O=C1CC(C(=O)N2CC[C@H]3C[C@]32C(=O)NC2CCC2)=CC=N1	2056225198	HDEOAZGKHYLWIV-MEDUHNTESA-N	301.346	0.574	0	40	DCAB	
C[C@H]1[C@@H](C)Nc2nc(N)[nH]c(=O)c2N1C(=O)c1cccnc1	5130902	BTWHZQREJHEVAN-SFYZADRCSA-N	300.322	0.596	0	40	DCAB	
O=C(Nc1cc[nH]c(=O)n1)C1=NN(c2ccccc2)C(=O)CC1	6661983	DNBTTXJPROHPAD-UHFFFAOYSA-N	311.301	0.891	0	40	DCAB	
Nc1nc(N)nc(COC(=O)c2ccc3c(c2)OCCO3)n1	6990456	DTWXHMAECMAPAJ-UHFFFAOYSA-N	303.278	0.164	0	40	DCAB	
CCn1nnc2c(=O)n(CC(=O)N(C)c3ccccc3)cnc21	13531551	MKGXPYTWKDSXDP-UHFFFAOYSA-N	312.333	0.671	0	40	DCAB	
COc1ccccc1CN1C(=S)N[C@H]2CS(=O)(=O)C[C@@H]21	13630001	HKQLWJGHFWQCBO-QWRGUYRKSA-N	312.416	0.551	0	40	DCAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)c1cncc(Br)c1	17636126	MILWDQCSQAXNKA-SECBINFHSA-N	319.180	0.761	0	40	DCAB	
O=C(c1cnccn1)N1CCc2nc3ccccc3c(=O)n2CC1	19375967	PZLWTMGDEMTSTH-UHFFFAOYSA-N	321.340	0.885	0	40	DCAB	
COc1ccccc1NC(=O)C[C@H]1SC(NC(=N)N)=NC1=O	20101704	DFAWIOOHBPDGMA-SECBINFHSA-N	321.362	0.505	0	40	DCAB	
CCNC(=O)CN1CCN(c2nccc(C(F)(F)F)n2)CC1	29529407	GATHMPBIKRIBCF-UHFFFAOYSA-N	317.315	0.754	0	40	DCAB	
COc1ccc(CC(=O)N2CCC(C(N)=O)CC2)c(OC)c1	32518730	CMWATDXGSVIIBP-UHFFFAOYSA-N	306.362	0.970	0	40	DCAB	
O[C@H](COC[C@H]1CCCO1)CN1CCN(c2ncccn2)CC1	40459276	CUQYVDZAWARQTN-LSDHHAIUSA-N	322.409	0.155	0	40	DCAB	
O=C(Cn1nnc2ccccc21)NCCN1C(=O)CSC1=O	40505085	PBQLDNXRBVPUBK-UHFFFAOYSA-N	319.346	0.243	0	40	DCAB	
CC(C)Oc1ccc(CNC(=O)[C@@H]2CCS(=O)(=O)C2)cn1	40541298	BDWAIVCMXBWQGA-GFCCVEGCSA-N	312.391	0.920	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)NCC2(N(C)C)CCCC2)C[C@H](C)O1	41630914	OSAWKTGXKSZNGI-STQMWFEESA-N	319.471	0.804	0	40	DCAB	
COc1cccc(CNC(=O)[C@@H]2CCCN2S(C)(=O)=O)c1	44873896	RXTDMKPYIDJWSO-ZDUSSCGKSA-N	312.391	0.735	0	40	DCAB	
CCN1C(=O)C(=O)N(CCOCCOc2ccccc2)C1=O	48354667	QDTMZRZEWDRKQR-UHFFFAOYSA-N	306.318	0.893	0	40	DCAB	
Cc1nnc(CN2CCC[C@H](C(=O)N3CCOCC3)C2)n1C	52440695	IMDLTCCXMYBNSC-ZDUSSCGKSA-N	307.398	0.194	0	40	DCAB	
CCN1CCN(C(=O)CCn2nnc3ccccc3c2=O)CC1	53253242	YWNKZWDKRHFPMH-UHFFFAOYSA-N	315.377	0.346	0	40	DCAB	
O=C(c1ccnc(-n2cncn2)c1)N1CCN(CC2CC2)CC1	57356232	HOLRBABPKMEXHZ-UHFFFAOYSA-N	312.377	0.830	0	40	DCAB	
CCOCCOc1ccc(S(=O)(=O)N[C@H](C)C(N)=O)cc1	58203175	TUMVMZYVMLWLEG-SNVBAGLBSA-N	316.379	0.254	0	40	DCAB	
CCNC(=O)NC(=O)CN1CCN(C(=O)C2CCCCC2)CC1	58299585	RDPBNMHNJNRIEA-UHFFFAOYSA-N	324.425	0.557	0	40	DCAB	
CCc1nnsc1C(=O)NCCC(=O)NCc1ccncc1	58407714	RUJHBHDMJWFQMJ-UHFFFAOYSA-N	319.390	0.932	0	40	DCAB	
Cc1cccc(C)c1OC[C@@H](O)CNc1ccc2nnnn2n1	60081927	BKESRZXKESPMRZ-LBPRGKRZSA-N	314.349	0.988	0	40	DCAB	
CCn1ccnc1CN1CCN(CC(=O)N2CCCC2)CC1	65610800	AQYRHFORSFEXRW-UHFFFAOYSA-N	305.426	0.643	0	40	DCAB	
COC[C@]1(C)NC(=O)N(CC(=O)Nc2ccc(OC)cc2)C1=O	66084061	WENNLTQJPOATQV-HNNXBMFYSA-N	321.333	0.591	0	40	DCAB	
C[C@H](Cn1cccn1)NCc1cnc(N2CCOCC2)nc1	69372474	LCPGHQLVVCNMKK-CYBMUJFWSA-N	302.382	0.688	0	40	DCAB	
O=C(CN1CCO[C@@H](Cn2cccn2)C1)Nc1nccs1	69417291	RMZQZNLLNSJLDT-LLVKDONJSA-N	307.379	0.679	0	40	DCAB	
O=C([C@H]1COCCO1)N1CCN(c2ccc(Cl)cn2)CC1	71833017	MMISKNCJKKGXPY-GFCCVEGCSA-N	311.769	0.799	0	40	DCAB	
O=C1CO[C@]2(COCCN(CC3CC3)C2)CN1c1cccnc1	96051353	FNJCIWCQOMFBNJ-KRWDZBQOSA-N	317.389	0.926	0	40	DCAB	
COCCO[C@@H]1C[C@H]2CN(C(=O)c3ccncc3)CCN2C1	96183191	MXNHMISWPHJBNG-LSDHHAIUSA-N	305.378	0.643	0	40	DCAB	
CN1[C@H]2CCN(C(=O)[C@@H]3CCCO3)C[C@H]2C[C@@H]1Cn1cccn1	96185682	PFTYMSKWFCUJHT-WCVJEAGWSA-N	318.421	0.983	0	40	DCAB	
Cn1ccnc1CN1CCc2[nH]nc(C(=O)N3CCCC3)c2C1	96187388	ACWBQMKBBGSXOI-UHFFFAOYSA-N	314.393	0.938	0	40	DCAB	
O=C(O)CN1CCOC[C@]2(C1)CN(c1ccccc1)C(=O)CO2	96240236	WWSYGDSQXZRZRO-INIZCTEOSA-N	320.345	0.205	0	40	DCAB	
O=C(NC[C@]1(O)CCOC1)c1ccc(Br)cn1	97021463	ZDWOKXIGECKQIH-LLVKDONJSA-N	301.140	0.725	0	40	DCAB	
C[C@@H](COc1ccc(F)cc1)NC(=O)CC[C@@H]1NC(=O)NC1=O	97915169	WDDQZGAZRPGRMP-CABZTGNLSA-N	323.324	0.697	0	40	DCAB	
O=C1[C@H]2CC=CC[C@H]2C(=O)N1c1cccc2c(=O)[nH][nH]c(=O)c12	100930673	HFUILVOGPWDOOM-DTORHVGOSA-N	311.297	0.672	0	40	DCAB	
O=S(=O)(CCNC[C@@H]1C[C@H]2C=C[C@H]1C2)N1CCOCC1	101542917	MIQTXCCNDCUZQW-IHRRRGAJSA-N	300.424	0.450	0	40	DCAB	
CC(C)CNC(=O)CNc1c(NCc2ccccn2)c(=O)c1=O	101693373	GPQPUNGWNJZBJF-UHFFFAOYSA-N	316.361	0.474	0	40	DCAB	
O=S(=O)(NC[C@@H]1CNCc2ccnn2C1)c1ccccc1	247298509	DHGHDQPTHYODIO-LBPRGKRZSA-N	306.391	0.581	0	40	DCAB	
CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1OC[C@@H](O)CN(CCO)CCO	253477136	DDMGCGGKEMYWRP-QBYUYEEZSA-N	315.454	0.865	0	40	DCAB	
CNC(=O)[C@]1(C)CN(C(=O)Cc2ccc(OC)c(F)c2)CCO1	257225436	FGEUBKURTBMOLH-INIZCTEOSA-N	324.352	0.740	0	40	DCAB	
COc1cc(NC(=O)NC[C@@H]2CCCCN2CCO)nn1C	519866777	RTVJYZJTNMFSKP-NSHDSACASA-N	311.386	0.397	0	40	DCAB	
C[C@@H]1C[C@@H]1C(=O)N1Cc2ccnn2[C@H](C(=O)N2CCCCO2)C1	575406254	YOMKEMQZHAQWKA-XBFCOCLRSA-N	318.377	0.976	0	40	DCAB	
COCCN1CCOC[C@]2(CC(=O)N(c3ccncn3)C2)C1	585104076	IKBDUHFNTFCPKW-OAHLLOKOSA-N	306.366	0.178	0	40	DCAB	
CNC(=O)C[C@@]1(COC)CCCN1C(=O)c1cccc(O)n1	585278317	RTNILNSTPMNTCU-OAHLLOKOSA-N	307.350	0.545	0	40	DCAB	
Cc1cc(N2C[C@@H]3CN(c4ccc5nncn5n4)C[C@H]3C2)ncn1	585415525	NXXKHAPYLLRPKJ-STQMWFEESA-N	322.376	0.795	0	40	DCAB	
CCc1nccn1CC(=O)NC[C@@H]1COC[C@@H](OC)[C@H]1OC	643585580	UIZNNZOGLLRXDR-JMSVASOKSA-N	311.382	0.238	0	40	DCAB	
O=C([C@@H]1[C@H]2COC[C@H]21)N1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccco1	968350471	CPTPGXSOTWJWEH-NYEGDDQHSA-N	316.357	0.987	0	40	DCAB	
Cc1nnc(N2CCN(c3ncnc4c3ncn4C)CC2)s1	1354269160	TYMQHPNIOWSLHJ-UHFFFAOYSA-N	316.394	0.850	0	40	DCAB	
COc1cnc(O[C@@H]2CCN(CC(=O)N3CCCC3)C2)nc1	2086945948	QHGRCLXAYQVVIR-GFCCVEGCSA-N	306.366	0.561	0	40	DCAB	
CCCNC(=O)NC(=O)COC(=O)c1ccc2c(c1)OCO2	3436959	UHYPWOXDKAZFSR-UHFFFAOYSA-N	308.290	0.808	0	40	DCAB	
Cc1cc(=O)oc2cc(O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)ccc12	4557003	CQKHENXHLAUMBH-NMYCHNPTSA-N	322.313	0.308	0	40	DCAB	
CCCCC(=O)OCCCn1c(=O)c2c(ncn2C)n(C)c1=O	5665839	STKCKTQIZQDDCY-UHFFFAOYSA-N	322.365	0.557	0	40	DCAB	
CCCNC(=O)[C@@H](C)NC(=O)c1ccc(S(C)(=O)=O)cc1	7627941	FNRRKVKDXDHWIT-SNVBAGLBSA-N	312.391	0.735	0	40	DCAB	
COC(=O)CNC(=O)c1ccc(NC(=O)C2=COCCO2)cc1	12765623	DRRKRSQHFIXTPI-UHFFFAOYSA-N	320.301	0.416	0	40	DCAB	
O=C(OCC(=O)N1CCOCC1)c1cc(=O)[nH]c2ccccc12	15879760	NDNDVANASDBDIF-UHFFFAOYSA-N	316.313	0.544	0	40	DCAB	
CC(C)CCNC(=O)NC(=O)COC(=O)c1ccc[nH]c1=O	16045586	IYUHCOMOIMUHHY-UHFFFAOYSA-N	309.322	0.404	0	40	DCAB	
COc1cccc(C(=O)O[C@@H](C(=O)NC(N)=O)C(C)C)c1O	21230933	NNSRTWVROLUEQA-LLVKDONJSA-N	310.306	0.777	0	40	DCAB	
COc1ccc(OCCN2CCN(CCC(N)=O)CC2)cc1	22946129	FNAICAGTLRUXEE-UHFFFAOYSA-N	307.394	0.567	0	40	DCAB	
Cc1noc(C)c1CC(=O)N1CCC[C@@H](NS(C)(=O)=O)C1	29191801	SNFPVEAGBJUZKP-LLVKDONJSA-N	315.395	0.374	0	40	DCAB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN1CCNCC1	36138902	NDFNMZNUZCXDAG-CYBMUJFWSA-N	312.439	0.265	0	40	DCAB	
COc1ccc(CNC(=O)[C@@H](C)S(C)(=O)=O)cc1OC	44938428	HKMCBVRCAZQDPN-SECBINFHSA-N	301.364	0.753	0	40	DCAB	
C[C@H](C(=O)NCc1ccccc1Cn1ccnc1)S(C)(=O)=O	44951778	FDIUZFYIQKBENL-GFCCVEGCSA-N	321.402	0.981	0	40	DCAB	
COc1ccc(OC)c([C@H](C)NC(=O)CN(C)CC(N)=O)c1	47628742	XXTVPDCCGDUCNQ-JTQLQIEISA-N	309.366	0.298	0	40	DCAB	
O=C(NCc1cccnc1N1CCOCC1)NC[C@@H]1CCOC1	48956339	UYWFWVCGOFZRBB-ZDUSSCGKSA-N	320.393	0.754	0	40	DCAB	
Cc1noc(C)c1CNC(=O)[C@H]1CCCCN1S(C)(=O)=O	65521757	OMAAIZHOVPKDFO-GFCCVEGCSA-N	315.395	0.722	0	40	DCAB	
Cc1cc(=O)c(C(=O)N(C)CC(N)=O)nn1-c1ccccc1	65606088	JMBUGZAUORQMQA-UHFFFAOYSA-N	300.318	0.098	0	40	DCAB	
COCc1cc(CC2(NC3CCN(C(C)=O)CC3)COC2)no1	67897946	DWOJDUZRPDSXQJ-UHFFFAOYSA-N	323.393	0.733	0	40	DCAB	biogenic,in-vitro
O[C@@H](CN[C@H]1CCc2ncnn2C1)COCc1ccccc1	69875315	UIGORRLNQJHNBJ-GJZGRUSLSA-N	302.378	0.760	0	40	DCAB	
Cc1nc(C)n(C[C@@H]2CCCN(CC(=O)N3CCNC3=O)C2)n1	69979413	DXOQPMIZRQQRIT-CYBMUJFWSA-N	320.397	0.159	0	40	DCAB	
O=C(NCC(=O)N1CCCC1)C(=O)Nc1ccc2[nH]ncc2c1	71920387	BTGCMJATHWHDBS-UHFFFAOYSA-N	315.333	0.240	0	40	DCAB	
Cc1nn(C)c(C)c1[C@@H]1CCCN1CCCS(N)(=O)=O	72253595	YPPZBDLDEHANLK-LBPRGKRZSA-N	300.428	0.852	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H](c2cnc(CCC(=O)O)cn2)C1	72344316	KRZNEDYBFXDXCR-SNVBAGLBSA-N	313.379	0.633	0	40	DCAB	
NS(=O)(=O)CCNC(=O)c1ccc(-c2ccccc2)[nH]c1=O	75121109	LIQZXYUWYCPNLE-UHFFFAOYSA-N	321.358	0.060	0	40	DCAB	
CCOC[C@@H](O)CN1CCC(CCN2CCOCC2)CC1	79099823	KVGQSYRUKWHVKX-INIZCTEOSA-N	300.443	0.818	0	40	DCAB	
CCC1(CC)NC(=O)N(CC(=O)O[C@@H]2C[C@@H](C)OC2=O)C1=O	89948075	RIMUZEBPNCMIFA-RKDXNWHRSA-N	312.322	0.344	0	40	DCAB	
C[C@@H]1CCCCN1CCNC(=O)N1C[C@H](N2CCCC2)[C@H](O)C1	95405445	FAVNJACNRPXFQT-OWCLPIDISA-N	324.469	0.711	0	40	DCAB	
C[C@H]1CN(C(=O)Cc2cccs2)CCN1S(C)(=O)=O	95989041	HZRPRLNFMMFSAD-JTQLQIEISA-N	302.421	0.783	0	40	DCAB	
CN(C)C(=O)[C@H]1CO[C@H]2CCN(c3ncc(F)cn3)C[C@H]2C1	96042638	PUUMNTKTIZQSDO-WZRBSPASSA-N	308.357	0.935	0	40	DCAB	
COCCN1CC[C@@]2(COCCN(S(=O)(=O)C3CC3)C2)C1	96062318	WERXIRSSMGCPHI-CQSZACIVSA-N	318.439	0.149	0	40	DCAB	
COCCCNC(=O)CN(C)[C@@H](C)C(=O)NCC(F)(F)F	96982287	YETLLOLSOZYHEY-VIFPVBQESA-N	313.320	0.138	0	40	DCAB	
COCCN1CC2(CCN(C(=O)c3cncnc3)CC2)CC1=O	108528184	UHLLANHHRJDLSD-UHFFFAOYSA-N	318.377	0.578	0	40	DCAB	
Cc1noc(C)c1S(=O)(=O)NCc1nccc(N(C)C)n1	224196195	RPMSTTNEBUGLNY-UHFFFAOYSA-N	311.367	0.626	0	40	DCAB	
COCCNC(=O)[C@@H]1CN(CC2CCOCC2)Cc2cncn21	247835686	JCJGOCSENXGZCF-HNNXBMFYSA-N	322.409	0.429	0	40	DCAB	
CC(=O)N1C[C@H]2OC[C@@H](CNS(=O)(=O)c3ccccc3)[C@H]2C1	247968802	XVSJMUVZUUPZTG-BPLDGKMQSA-N	324.402	0.458	0	40	DCAB	
C[C@@H]1CN(CC(=O)N2CCc3sccc3C2)S(=O)(=O)C1	332186939	AALMXLBSXBYAES-SNVBAGLBSA-N	314.432	0.914	0	40	DCAB	
COC[C@H](C)NC(=O)CN(C1CCCCC1)S(C)(=O)=O	408622508	OVZNBHCYWUIORL-NSHDSACASA-N	306.428	0.732	0	40	DCAB	
CNC(=O)[C@@H]1COC2(CN(C(=O)[C@@H]3C[C@H]3C)C2)CN1CC1CC1	575406186	XURVMXONINCFBW-BNOWGMLFSA-N	321.421	0.080	0	40	DCAB	
CNC(=O)CC[C@@]1(O)CCCN(CC(=O)N2CCCCC2)C1	585276698	HIKGAJIMBNSCRZ-INIZCTEOSA-N	311.426	0.352	0	40	DCAB	
CNC(=O)[C@@]1(COC)CCCN1C(=O)[C@@H]1CCc2cccnc21	616433149	FJNIOIXIYYWIQS-DYVFJYSZSA-N	317.389	0.865	0	40	DCAB	
CN(C)C(=O)c1nc2c(s1)CCN(C(=O)[C@@H]1CCOC1)CC2	1614936817	FMWYBQNASBERKJ-SNVBAGLBSA-N	323.418	0.809	0	40	DCAB	
CN([C@@H]1CCN(c2cc(C(F)(F)F)ncn2)C1)S(C)(=O)=O	1888843738	ZTHSXRZQLSASTH-MRVPVSSYSA-N	324.328	0.966	0	40	DCAB	
COc1cc(=O)n(C)cc1C(=O)N1CC(Cn2cc(C)cn2)C1	1889133943	GYVBKRUOBITBGD-UHFFFAOYSA-N	316.361	0.671	0	40	DCAB	
Cc1n[nH]c([C@H]2CN(CC(=O)Nc3c(C)n[nH]c3C)CCO2)n1	78892489	WTUGNJIEEKZSOM-LLVKDONJSA-N	319.369	0.465	0	40	DCAB	
Cc1nc(CC(=O)O[C@H](C)C(=O)NC(=O)NC2CC2)cs1	21977587	FPXVVCSTVYDUTM-SSDOTTSWSA-N	311.363	0.914	0	40	DCAB	
COCCNC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2	103505970	MKSDTKWEEMIEGJ-RYUDHWBXSA-N	307.419	0.788	0	40	DCAB	
CC(C)C[C@@H](CNC(=O)[C@H](C)n1cncn1)N1CCOCC1	45236567	BTXNTSMGEKCPLT-KBPBESRZSA-N	309.414	0.702	0	40	DCAB	
CC1(C)[C@H]2CC[C@@]1(C)C(=O)N(C[C@H](O)CN1CCOCC1)C2=O	103542737	ZUVQPSTUHKYASO-IGCXYCKISA-N	324.421	0.491	0	40	DCAB	
CC[C@H](C)[C@H](NC(=O)c1ccccc1-n1cnnn1)C(=O)OC	12390681	DBABZFCBQCUZLJ-GWCFXTLKSA-N	317.349	0.980	0	40	DCAB	
CCOC(=O)c1ccc(N2CCN(C(=O)COC)CC2)nc1	48331989	VOEKWFIJHRHWTK-UHFFFAOYSA-N	307.350	0.553	0	40	DCAB	
COCCNC(=O)[C@H]1CCCN(c2ncnc3[nH]cnc23)C1	9059774	XRYNRMGTZUPMOJ-JTQLQIEISA-N	304.354	0.332	0	40	DCAB	
Cc1nnc2n1C[C@@H](NC(=O)[C@@H]1CC(=O)N(CC3CC3)C1)CC2	65520818	OJHUHZGZSJPKPK-OLZOCXBDSA-N	317.393	0.276	0	40	DCAB	
COCCNC(=O)CN1CCCN(C(=O)OCC(C)C)CC1	65565376	DPDKQWHXXBLFPR-UHFFFAOYSA-N	315.414	0.549	0	40	DCAB	
CC[C@@H](O)CN1CCN(C(=O)[C@H](C)S(=O)(=O)C(C)C)CC1	71881149	RBAGXJARKDJCSA-QWHCGFSZSA-N	320.455	0.113	0	40	DCAB	
C[C@H](NS(=O)(=O)c1cccs1)C(=O)Nc1cc[nH]n1	69416510	IWXLKAYKFTYBNJ-ZETCQYMHSA-N	300.365	0.777	0	40	DCAB	
C[C@H]1CN(S(=O)(=O)NCCCOCC2CC2)C[C@H](C)O1	69415030	MQSLICUULJYTFQ-RYUDHWBXSA-N	306.428	0.747	0	40	DCAB	
CC(C)n1c(S[C@@H](C)C(=O)NC(N)=O)nnc1N(C)C	69778101	LRMKXFDSTQWQGP-ZETCQYMHSA-N	300.388	0.601	0	40	DCAB	
CCN1CCN(C(=O)[C@H](C)N2CCC(C(=O)OC)CC2)CC1	98068219	KWBIMZHWPJEEQC-ZDUSSCGKSA-N	311.426	0.424	0	40	DCAB	
Cc1oncc1C(=O)N1CC(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)C1	217734405	BSSCFSJFUBFADH-RYUDHWBXSA-N	315.329	0.759	0	40	DCAB	
COCCNC(=O)Nc1nnc(SCC(=O)OC)s1	35590177	RPZCJVSKFRMBMU-UHFFFAOYSA-N	306.369	0.571	0	40	DCAB	
O=C(COc1ccccc1F)NC[C@@H](O)Cn1ccccc1=O	211127425	ZYYCAIZSTRCJOV-GFCCVEGCSA-N	320.320	0.544	0	40	DCAB	
Cc1nnc(CN2CCN(c3ccnc(N(C)C)n3)CC2)o1	134080990	WERHPAQGDOAMQI-UHFFFAOYSA-N	303.370	0.556	0	40	DCAB	
O=S1(=O)CCN(C2CCN(c3ncccc3F)CC2)CC1	225602829	VUULVCIYAGVOTB-UHFFFAOYSA-N	313.398	0.920	0	40	DCAB	
c1csc(CN2CCn3c(Cn4cncn4)cnc3C2)n1	96201133	DOKLTJILIZGQSI-UHFFFAOYSA-N	301.379	0.995	0	40	DCAB	
O=C(c1cc[nH]n1)N1CC[C@@]2(C[C@@H](Oc3ncccn3)CO2)C1	96072570	FZCMKQKLMFUXQU-IAQYHMDHSA-N	315.333	0.652	0	40	DCAB	
CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1(CN)C(=O)O	242648760	RGJJSLSYXBYDMD-WZRBSPASSA-N	301.339	0.756	0	40	DCAB	
COc1ccc(C)cc1CC(=O)N1CC[C@@H]2OCC(=O)N[C@H]2C1	257248455	JDTFMBXMFUBFGH-ZFWWWQNUSA-N	318.373	0.662	0	40	DCAB	
Cc1cc(N)cc([C@H]2CN(CC3(O)CCOCC3)CCO2)n1	257218193	DCEXHYFDXVXDDB-OAHLLOKOSA-N	307.394	0.887	0	40	DCAB	
Cc1cc(C)cc([C@@H](O)CNC(=O)NCc2nnn(C)n2)c1	252492668	MRWNTSOLTPWRNT-LBPRGKRZSA-N	304.354	0.360	0	40	DCAB	
CN(C)C[C@]1(O)CCN(S(=O)(=O)c2ccc(F)c(F)c2)C1	257227792	FQXKBYWBJZQNSY-CYBMUJFWSA-N	320.361	0.652	0	40	DCAB	
Nc1cc(CC[C@@H]2CN(CC(=O)N3CCCC3)CCO2)ccn1	257320826	VYUGYZITUZWGJC-OAHLLOKOSA-N	318.421	0.920	0	40	DCAB	
O=C(NC[C@H](O)COc1ccc2c(c1)OCO2)c1cn[nH]c1	299208116	LFZCAAXFADNNLX-JTQLQIEISA-N	305.290	0.308	0	40	DCAB	
CCOCC(=O)N1CC2(C[C@@H](OCC(=O)N(C)C)CS2)C1	575405352	YVAJDPNDUPPLDY-LLVKDONJSA-N	316.423	0.214	0	40	DCAB	
C[C@@H]1C[C@H]1C(=O)N1Cc2cncn2[C@H](C(=O)NCC2CC2)C1	585096081	ZOIGSACTCONWOY-HONMWMINSA-N	302.378	0.949	0	40	DCAB	
CCN(CC(=O)NC(C)C)C(=O)c1cccc(-n2cnnn2)c1	69294495	TZLKWUFZAFLIQE-UHFFFAOYSA-N	316.365	0.649	0	40	DCAB	
Cc1ccc(C(=O)NCCCN2C[C@H](C)O[C@H](C)C2)c(=O)[nH]1	75119339	KXAINZUIGLLSBS-BETUJISGSA-N	307.394	0.912	0	40	DCAB	
CC(C)(C)S(=O)(=O)c1cnc(N2CCOCC2)nc1N	124927	GDHZZUDBHRLEQY-UHFFFAOYSA-N	300.384	0.468	0	40	DCAB	
COc1cc(OC)c(OC)cc1/C=C(/C#N)C(=O)NC(N)=O	8106994	JUFJWVRIUVZDMC-WTKPLQERSA-N	305.290	0.814	0	40	DCAB	
O=C(C[C@H]1CSc2nccc(=O)n21)O[C@H]1CCCNC1=O	1848985606	ADQVNNSDDYVDTQ-IUCAKERBSA-N	309.347	0.102	0	40	DCAB	
O=C(O[C@@H]([C@@H]1COCO1)[C@H](O)[C@@H]1COCO1)c1ccccc1	5181798	BZJKHQVJQACHLA-FQUUOJAGSA-N	310.302	0.319	0	40	DCAB	
N#Cc1ccnc(N2CCC[C@@H](c3nnn[nH]3)C2)c1[N+](=O)[O-]	161007508	BUUVMPIESKTPRD-SECBINFHSA-N	300.282	0.759	0	40	DCAB	
CN(C)C(=O)c1c[nH]nc1[C@@H]1CCN(Cc2cncn2C)C1	607853155	FMAYTYABTAEKRQ-LLVKDONJSA-N	302.382	0.835	0	40	DCAB	
CN(C)CCN1C(=O)CCC12CCN(C(=O)c1cc[nH]n1)CC2	1565549770	CBFCDXDUVHOPMC-UHFFFAOYSA-N	319.409	0.569	0	40	DCAB	
COC(=O)C1=NN[C@H]2C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@H]12	100775428	WNGPSKSMZMUCIF-VHSXEESVSA-N	321.720	0.639	0	40	DCAB	
CC(=O)N1CCN(C(=O)c2csc(-c3cnn(C)c3)n2)CC1	40553221	MDEYDIGKCCKOMY-UHFFFAOYSA-N	319.390	0.848	0	40	DCAB	
CC(C)c1noc(CCC(=O)NCC2(C(N)=O)CCOCC2)n1	52744776	LZKGRDXANKWBBV-UHFFFAOYSA-N	324.381	0.524	0	40	DCAB	
CC(=O)c1cccc(S(=O)(=O)NCCCn2cncn2)c1	41630129	SNOGHDZUOYGDJW-UHFFFAOYSA-N	308.363	0.849	0	40	DCAB	
COC(=O)NC(C)(C)C(=O)N1CCN(c2nccs2)CC1	104223896	YGQNXDBWHOPJDT-UHFFFAOYSA-N	312.395	0.926	0	40	DCAB	
CNS(=O)(=O)c1cc(C(=O)Nc2nc[nH]n2)cc(C)c1C	23142228	IMHGWYLMICBLDX-UHFFFAOYSA-N	309.351	0.582	0	40	DCAB	
CCOC(=O)c1cc([C@@](O)(C(=O)OC)C(F)(F)F)c(N)o1	3198848	YGQRKPRANRIUFL-SNVBAGLBSA-N	311.212	0.961	0	40	DCAB	
COc1ccccc1NC(=O)C[C@@H](C(=O)O)N1CCOCC1	8496155	DLAQCCBNPQFVAF-LBPRGKRZSA-N	308.334	0.809	0	40	DCAB	
CC(=O)N(CCS(=O)(=O)N1CCCC1)Cc1ccccn1	9306006	AAFBNJALUQCRGP-UHFFFAOYSA-N	311.407	0.856	0	40	DCAB	
CCN1C(=O)C[C@@H](N(C)Cc2nc3ccccc3c(=O)[nH]2)C1=O	9390044	PGRYSCIYRBRKGQ-GFCCVEGCSA-N	314.345	0.502	0	40	DCAB	
Cc1cc(NC(=O)CSc2ncnc3c2nnn3C)no1	13531886	AAAYBCLCHYNLGB-UHFFFAOYSA-N	305.323	0.786	0	40	DCAB	
C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N1CCOCC1	16642918	FMIZSSGQUMFBPB-JTQLQIEISA-N	316.354	0.351	0	40	DCAB	
CCn1c(=O)n(CCN)c(=O)c2c3c(cnc21)C(=O)CCC3	22610566	GGWHICHGHGMVJY-UHFFFAOYSA-N	302.334	0.056	0	40	DCAB	
COCCNC(=O)[C@@H]1CC(=O)N(c2ccc(OC)c(OC)c2)C1	28263137	OSGQZEGOLYRSBE-LLVKDONJSA-N	322.361	0.819	0	40	DCAB	
CC(=O)Nc1nc(C(=O)NCCNc2cnccn2)cs1	30882284	AFNDTLNIBCILEK-UHFFFAOYSA-N	306.351	0.733	0	40	DCAB	
CN(Cc1ccc2c(c1)OCO2)C(=O)Cn1cccnc1=O	31782017	LHXXMQQBEORULG-UHFFFAOYSA-N	301.302	0.631	0	40	DCAB	
Cn1c(=O)sc2cc(S(=O)(=O)N3CCOCC3)ccc21	35483811	RXTHWAGBGMRALL-UHFFFAOYSA-N	314.388	0.621	0	40	DCAB	
O=C(C[C@H]1C=CS(=O)(=O)C1)NCc1ccc2c(c1)OCO2	40468653	PBMKQFKSGROYQQ-LLVKDONJSA-N	309.343	0.980	0	40	DCAB	
Cn1ncc(C(=O)NCCN2CCOCC2)c1-n1cccc1	40512838	UJPNWYODTAVJIJ-UHFFFAOYSA-N	303.366	0.273	0	40	DCAB	
O=C1O[C@@H](C(=O)N[C@H]2CCCCNC2=O)Cc2ccccc21	40521500	QAHOUWSBMDCECS-QWHCGFSZSA-N	302.330	0.553	0	40	DCAB	
COc1ccccc1CN(C)C(=O)CSc1n[nH]c(=O)n1C	43941004	KYCHPOPNQBCQCF-UHFFFAOYSA-N	322.390	0.868	0	40	DCAB	
O=C(Nc1cccnc1N1CCCC1)N[C@@H]1CCS(=O)(=O)C1	44952047	CBEOELBYQCJFEA-LLVKDONJSA-N	324.406	0.990	0	40	DCAB	
COCCNC(=O)CCNC(=O)c1cccc(C(=O)OC)c1	56189294	NAFOMMWAAOLBQY-UHFFFAOYSA-N	308.334	0.356	0	40	DCAB	
O=S(=O)(Cc1ccc(F)cc1)NCCCN1CCOCC1	58323387	MVQHVEJQFFJWKB-UHFFFAOYSA-N	316.398	0.967	0	40	DCAB	
CN(CCc1ccccn1)C(=O)CNC(=O)N1CCSCC1	67468761	BBWVNIJKRVCPQS-UHFFFAOYSA-N	322.434	0.841	0	40	DCAB	
CN(Cc1cccs1)C(=O)CN[C@@H]1CCc2ncnn2C1	69879801	RISRROKWHOBLLR-LLVKDONJSA-N	305.407	0.903	0	40	DCAB	
Cc1cc(C)nc([C@H]2CCN(S(=O)(=O)c3cn[nH]c3)C2)n1	72386291	HBWXDLNQFWUERN-NSHDSACASA-N	307.379	0.995	0	40	DCAB	
CC(=O)c1cccc(NC(=O)N2CCN([C@@H](C)C(N)=O)CC2)c1	79064458	KIBCDTATMUQMQJ-NSHDSACASA-N	318.377	0.913	0	40	DCAB	
Cc1nc(N2CCC[C@H](CNS(N)(=O)=O)C2)c2cc[nH]c2n1	80787460	ZBBBJJKTCGYKBB-SNVBAGLBSA-N	324.410	0.276	0	40	DCAB	
C[C@H](OC(=O)c1cc(F)c(F)cc1N)C(=O)N1CCOCC1	83927568	TWFVACDHDUVVJR-QMMMGPOBSA-N	314.288	0.951	0	40	DCAB	
CC[C@@H]1CN(C(=O)CCCn2cncn2)C[C@H]1N1CCOCC1	84735809	MRAXWXQXBXPZCA-HUUCEWRRSA-N	321.425	0.628	0	40	DCAB	
CN(C)c1ccc([C@@H](O)CNC(=O)CN2C(=O)CCC2=O)cc1	90611684	ZIARHXSAJSDYJR-ZDUSSCGKSA-N	319.361	0.051	0	40	DCAB	
COCCNC(=O)[C@H]1C[C@@H]2CCN(c3ncccn3)C[C@@H]2O1	96043177	BVUPHYNUPZFXPP-XQQFMLRXSA-N	306.366	0.223	0	40	DCAB	
CN(C)C(=O)Cn1cc2c(n1)[C@H](CNC1CCOCC1)OCC2	96044346	SRTUIRAJVGTHRR-AWEZNQCLSA-N	322.409	0.354	0	40	DCAB	
Cc1nc(CN2CCN(c3cnn(C)c(=O)c3Cl)CC2)n[nH]1	96500776	NEGKREDOMDMWNQ-UHFFFAOYSA-N	323.788	0.182	0	40	DCAB	
CC[C@@H]1CN(C(=O)[C@H](C)n2cncn2)C[C@@H]1N1CCOCC1	107354567	AEMWPAOUFDFZQU-MJBXVCDLSA-N	307.398	0.408	0	40	DCAB	
C[C@H]1CCN(C(=O)NCCOCCS(C)(=O)=O)C[C@H]1C	128525206	LNJGVEYEVRWFGD-NWDGAFQWSA-N	306.428	0.735	0	40	DCAB	
CCOC(=O)[C@@]1(N)[C@H](c2ccc(OC)cc2)[C@@H]1S(C)(=O)=O	218070593	OXDQWDHQDGRIMI-MBNYWOFBSA-N	313.375	0.466	0	40	DCAB	
CCN(CC)Cc1c(C(=O)O)[nH]c(=O)n(Cc2ccco2)c1=O	222656279	DZMNJBOKTOKQDW-UHFFFAOYSA-N	321.333	0.718	0	40	DCAB	
Cc1c[nH]c([C@H]2CN(S(=O)(=O)c3cccnc3)CCO2)n1	257203910	ASDVPYRDRXEKEU-GFCCVEGCSA-N	308.363	0.875	0	40	DCAB	
Cn1cnc(C(=O)N2CC[C@H](O)[C@@H](Oc3cccnc3)CC2)c1	257258794	KVOVBSUEZDHBQT-GJZGRUSLSA-N	316.361	0.860	0	40	DCAB	
Cc1c[nH]c([C@H]2CCCN(S(=O)(=O)N3CCOCC3)C2)n1	257292424	QLJWVHZUKWVUGI-LBPRGKRZSA-N	314.411	0.475	0	40	DCAB	
Cc1cc(O)nc([C@H]2CN(CC(=O)N3CCCC3)CCO2)n1	257339604	ZCLDUTBWRWMUBD-GFCCVEGCSA-N	306.366	0.486	0	40	DCAB	
CN(CC(=O)O)S(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2	530139725	NRKHRRYPWAAEBO-UHFFFAOYSA-N	324.358	0.227	0	40	DCAB	
Cc1conc1NC(=O)[C@H]1CC(=O)N(C)[C@@H]1c1cnn(C)c1C	559374712	CFZOVVSEBVHHEF-GWCFXTLKSA-N	317.349	1.183	0	40	DCAB	
Cn1nccc1C(=O)N1CC[C@H]2OCC[C@@]2(C(=O)NC2CC2)C1	585108648	ZPLHPGSOKPSSEQ-CZUORRHYSA-N	318.377	0.320	0	40	DCAB	
CO[C@@H]1CCN(Cc2cnc[nH]2)C[C@H]1CC(=O)N1CCOCC1	585273888	FPMLJCOCPUAYMN-UKRRQHHQSA-N	322.409	0.496	0	40	DCAB	
CN(C(=O)Cc1ccc2c(c1)CCC2)[C@@H]1CC[C@@H](C(N)=O)[C@@H]1O	585280378	GTNLNXKUXXUWGB-INMHGKMJSA-N	316.401	0.801	0	40	DCAB	
CO[C@@H]1COC[C@@H](CNC(=O)C2(c3ccccc3F)CC2)[C@@H]1O	585285696	QWHXGSHMCOCOLR-DFBGVHRSSA-N	323.364	0.996	0	40	DCAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)/C=C/c1ccncc1	585287051	RRLJWJMFJMGKSE-HQONHFRSSA-N	306.362	0.982	0	40	DCAB	
CN(C)c1ccnc(N2CCN(c3ncc(F)cn3)CC2)n1	758954636	MJVOHAOMJPDDTO-UHFFFAOYSA-N	303.345	0.798	0	40	DCAB	
NC(=O)c1cc([C@H]2CCCN(C(=O)C[C@H]3CCCO3)C2)n[nH]1	78901595	LLCISYMEXAOGHX-WDEREUQCSA-N	306.366	0.784	0	40	DCAB	
CS(=O)(=O)N1CC[C@@]2(CCC[C@@H]2C(=O)N2CCOCC2)C1	108532182	HBSFGHGTLBHAAG-OCCSQVGLSA-N	316.423	0.297	0	40	DCAB	
O=C(Cn1nnn(-c2cccs2)c1=O)Nc1nccs1	10508406	YXONQEACNWYWPD-UHFFFAOYSA-N	308.348	0.586	0	40	DCAB	
CNC(=O)CCNC(=O)c1ccc(Cl)c(S(C)(=O)=O)c1	58406361	JYMYPMFZMVNSGA-UHFFFAOYSA-N	318.782	0.609	0	40	DCAB	
CC(C)CNC(=O)[C@@H](C)Oc1ccc(S(N)(=O)=O)cc1	105867128	VZEJZYTWJZITRU-SNVBAGLBSA-N	300.380	0.874	0	40	DCAB	
O=C([C@@H]1C[C@H](O)CN1)N1CCO[C@@H](c2ccc(Cl)cc2)C1	37822448	KYNWDASZMVEUST-MELADBBJSA-N	310.781	0.963	0	40	DCAB	
CC(=O)N[C@@H](C(=O)N1CCN(Cc2cc(C)no2)CC1)C(C)C	48263484	KKKQAGZKYPIGCP-OAHLLOKOSA-N	322.409	0.788	0	40	DCAB	
Cc1ccc(CNC(=O)N2CCN(S(C)(=O)=O)CC2)n1C	65446449	YXFOPHZHYPKIDI-UHFFFAOYSA-N	314.411	0.120	0	40	DCAB	
O=C1CN(CC(=O)N2CCS[C@@H]2c2ccccc2F)CCN1	14018176	JBIAQMHHADCHNC-OAHLLOKOSA-N	323.393	0.832	0	40	DCAB	
C[C@@H]1CN(C(=O)Cn2nnc3ccccc3c2=O)C[C@@H](C)O1	6671928	JZUKNUXCOOFPPF-GHMZBOCLSA-N	302.334	0.427	0	40	DCAB	
Cc1cc([C@@H]2CCCN2Cc2cc(=O)n(C)c(=O)n2C)on1	71810989	RNSXPCYOFXEBIS-LBPRGKRZSA-N	304.350	0.718	0	40	DCAB	
CNC(=O)NC(=O)[C@H](C)N(C)CC(=O)Nc1cccc(F)c1	8093637	ZMJZKWWJKOSCLH-VIFPVBQESA-N	310.329	0.540	0	40	DCAB	
CCN(CC)S(=O)(=O)CCNC(=O)c1cc(C2CC2)[nH]n1	69879153	NSRUKUTUWSDUKO-UHFFFAOYSA-N	314.411	0.689	0	40	DCAB	
CC[C@H](O)CN1CCN(C(=O)c2cccc3c2OCO3)CC1	69951668	HBIOGBJNBHJUSG-LBPRGKRZSA-N	306.362	0.944	0	40	DCAB	
COc1ccccc1CN1CCN(C(=O)[C@H]2CCC(=O)N2)CC1	69950402	WGJVOKZBEITSDC-CQSZACIVSA-N	317.389	0.618	0	40	DCAB	
CCc1nc([C@H]2CCCN2Cc2cc(=O)n(C)c(=O)n2C)no1	72279328	BLGYVWPOMHRQQX-LLVKDONJSA-N	319.365	0.367	0	40	DCAB	
CC(C)C[C@@H](CNC(=O)[C@@H]1CCCN1S(C)(=O)=O)C(=O)O	94702592	GNRGRXQQNXJENC-QWRGUYRKSA-N	320.411	0.274	0	40	DCAB	
CN1CCN(C[C@@H](O)CN(C)C(=O)CC2=CCCCC2)CC1	89382642	KEAIFESUPWMBPB-INIZCTEOSA-N	309.454	0.944	0	40	DCAB	
O=C1NC[C@H](C(=O)NC2CCN(Cc3ccc(F)cc3)CC2)N1	89787635	GDURXOQQHBPWGF-CQSZACIVSA-N	320.368	0.588	0	40	DCAB	
CC(=O)N1CCCC[C@H]1CC(=O)N1CCN(C[C@@H](C)O)CC1	75603018	VIKVLTMTGDSQFW-HIFRSBDPSA-N	311.426	0.303	0	40	DCAB	
C[C@H]1CN(C(=O)CCCCNC(N)=O)C[C@H]1N1CCOCC1	76053102	LKPCJJVMSOISCX-QWHCGFSZSA-N	312.414	0.004	0	40	DCAB	
COc1ccc(S(=O)(=O)Nc2cnn(C)c2C(=O)O)cn1	552028669	MYTOSEKOZMMVCN-UHFFFAOYSA-N	312.307	0.323	0	40	DCAB	
NS(=O)(=O)c1cnn(CC(F)(F)F)c1Br	408717577	ISKIJKBIVUVLIC-UHFFFAOYSA-N	308.079	0.855	0	40	DCAB	
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](C)N)C(C)C)C(=O)O	30836168	RFJNDTQGEJRBHO-VWYCJHECSA-N	301.387	0.090	0	40	DCAB	
COc1ccc([C@H]2[C@H](C(=O)NCCO)CCC(=O)N2C)cc1	72241995	DSXYKMVGHXBEMK-HIFRSBDPSA-N	306.362	0.713	0	40	DCAB	
CC(C)NC(=O)CNC(=O)C(=O)Nc1cc(Cl)ccc1O	40285959	QGLGTNJOUINZJH-UHFFFAOYSA-N	313.741	0.625	0	40	DCAB	
CCc1ccccc1-n1c(=O)[nH]c(C(=O)O)c(CN(C)C)c1=O	222661639	AGBAGRCSPAEYOT-UHFFFAOYSA-N	317.345	0.848	0	40	DCAB	
Cc1ccc([C@H]2[C@H](C(=O)N3CCOCC3)OCC(=O)N2C)cc1	96181462	BQOHJENQHZENCE-JKSUJKDBSA-N	318.373	0.752	0	40	DCAB	
CCOC[C@@H]1CN(C(=O)c2ccnnc2)Cc2c1cnn2C	96044604	AKNMIGNAGNYJAY-LBPRGKRZSA-N	301.350	0.986	0	40	DCAB	
COCC(=O)N1CCC2(CC1)NC(=O)C[C@@H]2c1cccnc1	96061479	AQBKMDQYYHTPEZ-CYBMUJFWSA-N	303.362	0.693	0	40	DCAB	
CC(=O)N1CC[C@@]2(COCc3cnc(N4CCOCC4)nc32)C1	96244187	QFVFXWAAEOOOHJ-INIZCTEOSA-N	318.377	0.333	0	40	DCAB	
O=C([C@H]1COC[C@H]2CN(C3CCOCC3)C[C@H]21)N1CCCO1	96040813	WQOHFKOBUZAJOT-YUELXQCFSA-N	310.394	0.524	0	40	DCAB	
CC(=O)N1CCN(Cc2cscn2)C[C@@H](C(=O)N(C)C)C1	257251312	JQFPGAKJGGSPQJ-GFCCVEGCSA-N	310.423	0.512	0	40	DCAB	
O=C(CO)N1CCC[C@](O)(CN2CCC(F)(F)CC2)CC1	257288841	PVYKZQLDIXOZMM-CYBMUJFWSA-N	306.353	0.453	0	40	DCAB	
Cn1c(C(=O)N2CCCC[C@H]2c2ccn[nH]2)cc(=O)n(C)c1=O	257298101	RKDMVAWRNPQMSF-NSHDSACASA-N	317.349	0.175	0	40	DCAB	
COC[C@@]1(CC(N)=O)CCCN1C(=O)c1nn(C)c2c1CCC2	585278192	MXPFFLWHUAYLJF-INIZCTEOSA-N	320.393	0.405	0	40	DCAB	
Cc1ccnc(C(=O)N(CC(C)C)C[C@@H]2COC[C@@H](O)[C@H]2O)n1	585287679	AKMGKGBTEULHNH-MCIONIFRSA-N	323.393	0.251	0	40	DCAB	
CC(C)(C)[C@H]1CNC(=O)[C@@H]1C(=O)NCCCn1ncccc1=O	585149611	JWRJVLCNTRSVGW-AAEUAGOBSA-N	320.393	0.158	0	40	DCAB	
O=C(Cn1ncccc1=O)Nc1cnn(C[C@H]2CCCCO2)c1	390827430	HCADQXOSHWBBMO-CYBMUJFWSA-N	317.349	0.648	0	40	DCAB	
O=C1Cc2cc(S(=O)(=O)N3CCC[C@H]3C(=O)O)ccc2N1	13027870	BBFDCEIFVLKUOK-NSHDSACASA-N	310.331	0.419	0	40	DCAB	
COC[C@@H]1CN(C(=O)c2cccn(C)c2=O)Cc2cn(C)nc21	1614927940	GWTGRPBSKLXOIK-LBPRGKRZSA-N	316.361	0.505	0	40	DCAB	
O=C(NCCOCCO)C(=O)Nc1ccc(C(F)(F)F)nc1	40287693	PSVUMGHXZBFEQB-UHFFFAOYSA-N	321.255	0.164	0	40	DCAB	
CNC(=O)CN(C)S(=O)(=O)c1ccc(C)c2ncccc12	40494437	IOEFTMTUIZTNEL-UHFFFAOYSA-N	307.375	0.910	0	40	DCAB	
C[C@@H]1CCCCN1CCCn1c(=O)c2c(ncn2C)n(C)c1=O	52877412	SKDWVLIFDJSHOA-GFCCVEGCSA-N	319.409	0.698	0	40	DCAB	
O=C(CCN1C(=O)COc2ccccc21)NC[C@H]1CCOC1	41373203	ODXIEVUSMLPFDC-GFCCVEGCSA-N	304.346	0.955	0	40	DCAB	
NC(=O)C1CCN(Cc2nnnn2Cc2ccccc2)CC1	413437	HEYALVNFQMCIME-UHFFFAOYSA-N	300.366	0.419	0	40	DCAB	
C[C@H]1CN(C(=O)Cn2nnc(-c3ccccc3)n2)C[C@@H](C)O1	4549408	SDTJWUVJIYBNCG-TXEJJXNPSA-N	301.350	0.976	0	40	DCAB	
CCNC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	5000692	RARIFNXRKXXACV-UHFFFAOYSA-N	300.336	0.317	0	40	DCAB	
CN(C(=O)CSc1ccccn1)[C@H]1CCS(=O)(=O)C1	5622382	PUQJOLAJFCQOBZ-JTQLQIEISA-N	300.405	0.819	0	40	DCAB	
COC(=O)c1sccc1NC(=O)C(=O)N1CCN(C)CC1	13685717	SYBASZVHIZZLOU-UHFFFAOYSA-N	311.363	0.247	0	40	DCAB	
COc1ccccc1CNC(=O)CSc1nc(N)cc(=O)[nH]1	15910250	XILLDJFNMISBBM-UHFFFAOYSA-N	320.374	0.769	0	40	DCAB	
CN1CCc2c(sc3c2c(NCCCO)nc2nnnn23)C1	20504089	RXHWGCHKSNJWBS-UHFFFAOYSA-N	319.394	0.516	0	40	DCAB	
COc1ccc(C(=O)O)cc1S(=O)(=O)NC[C@@H]1CCCO1	21505518	JOMKTTJHQVRIBJ-JTQLQIEISA-N	315.347	0.851	0	40	DCAB	
O=C(NCCCn1ncccc1=O)c1ccc2c(c1)OCO2	23137374	HOYFNAFWOREDME-UHFFFAOYSA-N	301.302	0.792	0	40	DCAB	
Cc1n[nH]c(=O)c2c(NC(=O)CN3CCOC[C@@H]3C)oc(C)c12	26451997	LMKCUKKCDKDETR-QMMMGPOBSA-N	320.349	0.792	0	40	DCAB	
Cc1cc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)nn1C	27970986	VWAFREMFQAAQGN-UHFFFAOYSA-N	308.363	0.306	0	40	DCAB	
C[C@@H]1C[C@H]1C(=O)NCC(=O)NCC(=O)NCc1ccccc1	31423568	NLGZLLYDURMZMI-DGCLKSJQSA-N	303.362	0.191	0	40	DCAB	
CCNC(=O)CNC(=O)c1ccc(N2C[C@H](C)O[C@@H](C)C2)nc1	44915678	OVHNCUXMRQCGCO-RYUDHWBXSA-N	320.393	0.561	0	40	DCAB	
CC(=O)N1CCN(C(=O)C2CCN(c3ncccn3)CC2)CC1	45858974	UNRDUVXKSRSMNA-UHFFFAOYSA-N	317.393	0.384	0	40	DCAB	
CCn1cnnc1CNC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1	47020933	FGCMWYTUOBPUDV-LLVKDONJSA-N	317.349	0.556	0	40	DCAB	
CC[C@H]1CN(C(=O)NC2CCN(S(C)(=O)=O)CC2)CCO1	65610075	PFQWGQDUIZURIK-LBPRGKRZSA-N	319.427	0.231	0	40	DCAB	
C[C@@H](Cn1cccn1)NC[C@@H](O)c1ccc(S(C)(=O)=O)cc1	69374198	SBOJXUHRGXPQFQ-SWLSCSKDSA-N	323.418	0.998	0	40	DCAB	
CCc1nnc2n1CCN(CC(=O)N(C)Cc1ccco1)C2	69460096	NKSXUDCRKLVAEI-UHFFFAOYSA-N	303.366	0.908	0	40	DCAB	
Cc1cnn(C[C@@H]2CCCN2C[C@H](O)CN2CCOCC2)c1	69950462	WIKZCLBNBZWWCH-JKSUJKDBSA-N	308.426	0.349	0	40	DCAB	
CS(=O)(=O)N1CC(C(=O)Nc2onc3c2CSC3)C1	70817939	LJCBRVWEHKWDDH-UHFFFAOYSA-N	303.365	0.251	0	40	DCAB	
CCOC(=O)N1CCN(C(=O)Nc2cccn(C)c2=O)CC1	71920115	RFTYXLAHGXQZFJ-UHFFFAOYSA-N	308.338	0.691	0	40	DCAB	
CC[C@@H]1CCCCN1Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2C	72226000	KKMZBJBRXLXLCU-SNVBAGLBSA-N	305.382	0.725	0	40	DCAB	
Cc1n[nH]c([C@@H]2CN(C(=O)CCCc3nc(C)no3)CCO2)n1	76045563	WLLWAPPCCJYBRK-NSHDSACASA-N	320.353	0.727	0	40	DCAB	
O=C(N[C@@H]1CC(=O)N(C2CC2)C1)N1CC[C@](O)(C(F)(F)F)C1	79051783	ZBFNZIZHNYIKQY-PRHODGIISA-N	321.299	0.458	0	40	DCAB	
O=C(NCCNc1ncccn1)N[C@H]1c2ccccc2C[C@@H]1O	84579414	GICJFOVGVPMUKG-KBPBESRZSA-N	313.361	0.846	0	40	DCAB	
CC[C@]1(C(C)C)NC(=O)N(CCCNS(=O)(=O)CC)C1=O	89948077	ZDUIMXWGXPATAI-CYBMUJFWSA-N	319.427	0.672	0	40	DCAB	
CS(=O)(=O)[C@@H]1CCN(S(=O)(=O)Cc2ccc(F)cc2)C1	96098098	FASMELSREJVDIW-GFCCVEGCSA-N	321.395	0.774	0	40	DCAB	
COCCN1C(=O)CC[C@]12CCCN(S(C)(=O)=O)CC2	96217797	RVKGVEXJGVUCBU-ZDUSSCGKSA-N	304.412	0.440	0	40	DCAB	
N[C@H](CS[C@H]1CC(=O)N(c2ccccc2F)C1=O)C(=O)O	100855981	NPUNKDFNKVITGB-SCZZXKLOSA-N	312.322	0.603	0	40	DCAB	
O=C(CCn1cncn1)NCCCNC(=O)c1cccc(O)c1	102471571	DMSZFKHRJJMCDR-UHFFFAOYSA-N	317.349	0.310	0	40	DCAB	
Cc1ccc(CN2C[C@@H]3[C@@H](COC[C@@H]3NS(C)(=O)=O)C2)cc1	248105657	OZNUCMHZNSNBLK-OAGGEKHMSA-N	324.446	0.991	0	40	DCAB	
CS(=O)(=O)N1CC[C@@H](Cc2nccnc2-c2cc[nH]n2)C1	257206578	BEBZZNPGLGYJTK-JTQLQIEISA-N	307.379	0.691	0	40	DCAB	
O=C(Cn1cccnc1=O)N1CCO[C@@H](c2ccncc2)C1	257206588	BECVYJJEGBCNBO-CYBMUJFWSA-N	300.318	0.238	0	40	DCAB	
CN(C)C(=O)[C@]1(CCCc2ccccn2)CCN1C(=O)CN	257319545	VSZATWFZZZBBBP-INIZCTEOSA-N	304.394	0.422	0	40	DCAB	
CS(=O)(=O)c1cn[nH]c1[C@H]1CCN(Cc2cncnc2)C1	257336638	YPHURSFXMQZDLQ-NSHDSACASA-N	307.379	0.593	0	40	DCAB	
CC[C@H](NC(=O)c1cc(F)ccc1NS(C)(=O)=O)C(=O)O	262992432	SSWHSHGATFWBQA-VIFPVBQESA-N	318.326	0.790	0	40	DCAB	
CN1CCN(c2cc3c(cc2NC=O)n(C)c(=O)n3C)CC1	408527801	GKOOWSOKYIHOKZ-UHFFFAOYSA-N	303.366	0.197	0	40	DCAB	
O=C(c1cc(O)cc([N+](=O)[O-])c1)N1CCC[C@@H](c2nn[nH]n2)C1	547485432	AWIXUTSXLULQMU-MRVPVSSYSA-N	318.293	0.833	0	40	DCAB	
O=C(NCCn1cc(-c2cccnc2)cn1)c1ccc(O)nn1	585148371	JZBIPGLXMGHETL-UHFFFAOYSA-N	310.317	0.871	0	40	DCAB	
COc1ncccc1C(=O)N1CCN(c2cnsn2)CC1	585148862	LARGDMANEPBOOK-UHFFFAOYSA-N	305.363	0.904	0	40	DCAB	
O=C(c1cncnc1O)N1CC[C@](O)(COc2ccccc2)C1	585275933	GUBPYAMLPUXNHV-MRXNPFEDSA-N	315.329	0.838	0	40	DCAB	
CO[C@H]1CCCN(S(C)(=O)=O)[C@H]1CCC(=O)N1CCCC1	585278079	ZISCWKGHHCMOIX-STQMWFEESA-N	318.439	0.828	0	40	DCAB	
COc1ccc(F)cc1S(=O)(=O)N1CC(n2nccn2)C1	888107060	VDYDWLLQCFTVJM-UHFFFAOYSA-N	312.326	0.671	0	40	DCAB	
CCn1nc(C(=O)N[C@@H]2CC[C@@H](N3CCOCC3)[C@@H]2O)cc1C	1848356563	VJDMOIWPWSISPD-BPLDGKMQSA-N	322.409	0.165	0	40	DCAB	
COCCn1ncc2c1COC[C@@H]2CNC(=O)[C@H]1CCOC1	2055759432	YTVCZPODVPBIQX-RYUDHWBXSA-N	309.366	0.296	0	40	DCAB	
CCOC(=O)C1=NN[C@]2(CC(=O)N(c3ccc(C)cc3)C2=O)C1	546707	NBXUNGWBJHGRGB-INIZCTEOSA-N	315.329	0.910	0	40	DCAB	
O=C(O)CN1C(=O)S[C@H](Nc2ccc(C(=O)O)cc2)C1=O	2433972	PIRBPZFCDODUFF-VIFPVBQESA-N	310.287	0.903	0	40	DCAB	
COCCNCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O	6552471	LOCVYRUFJOZRKG-UHFFFAOYSA-N	318.377	0.659	0	40	DCAB	
CCCn1c(N)c(C(=O)CN2CCCCCC2)c(=O)[nH]c1=O	6787940	JBVORUYIOQZLNP-UHFFFAOYSA-N	308.382	0.588	0	40	DCAB	
CCOc1ccnc2c1c(=O)n(CC(=O)NC(C)C)c(=O)n2C	9571931	PMXJYZLVHMOCCE-UHFFFAOYSA-N	320.349	0.019	0	40	DCAB	
O=C(NCCCO)C(=O)Nc1ccccc1Br	10372737	FMKNCIFBAQKRQR-UHFFFAOYSA-N	301.140	0.886	0	40	DCAB	
Cn1ccnc1N1CCN(CC(=O)N2CCCCCC2)CC1	13694321	CRSSJDPDPXQZFZ-UHFFFAOYSA-N	305.426	0.945	0	40	DCAB	
Cc1ncncc1C(=O)N1CCO[C@H](C(=O)NC2CCCC2)C1	19750422	DMQNKFAXYVRHSB-AWEZNQCLSA-N	318.377	0.685	0	40	DCAB	
CN(C(=O)COC(=O)c1ccsc1)[C@@H]1CCS(=O)(=O)C1	25118403	JOOCPAFPASEBKV-SNVBAGLBSA-N	317.388	0.550	0	40	DCAB	
C[C@H](Nc1ccc2c(c1)NC(=O)CO2)C(=O)N1CCOCC1	25672659	YMTCPPGIBVDFIQ-JTQLQIEISA-N	305.334	0.677	0	40	DCAB	
NC(=O)C1CCN(C(=O)NC[C@@H]2Cc3ccccc3O2)CC1	28405577	XSYHWIDLAGIKDC-ZDUSSCGKSA-N	303.362	0.897	0	40	DCAB	
CS(=O)(=O)N1CCN(c2nccc(C(F)(F)F)n2)CC1	29430270	HCFPXLFRMVFPAX-UHFFFAOYSA-N	310.301	0.577	0	40	DCAB	
C[C@H](c1nc(N)nc(N(C)C)n1)N1CCC2(CC1)OCCO2	32825295	LJKCVTFCOIONMZ-SNVBAGLBSA-N	308.386	0.420	0	40	DCAB	
CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)NC3=O)cn1	45037483	ZSGFCMIJCJQCAF-UHFFFAOYSA-N	318.333	0.295	0	40	DCAB	
O=S(=O)(Cc1nnnn1-c1ccccc1)C[C@H]1CCCO1	45359385	XSMQPFDYXHULJP-GFCCVEGCSA-N	308.363	0.756	0	40	DCAB	
Cc1cc(N2CCNC(=O)CC2)n2nc(C(F)(F)F)nc2n1	45725125	BYBRXLFVORUENN-UHFFFAOYSA-N	314.271	0.778	0	40	DCAB	
CCCn1nccc1NC(=O)NCC1(C(N)=O)CCOCC1	47391693	ULBTVVHEYPHHQV-UHFFFAOYSA-N	309.370	0.697	0	40	DCAB	
c1nc(NC[C@@H]([C@@H]2CCOC2)N2CCOCC2)c2nc[nH]c2n1	47510565	UCCKPBDLGITFEN-NEPJUHHUSA-N	318.381	0.502	0	40	DCAB	
NC(=O)CC1CCN(C(=O)NCc2nc(C3CC3)no2)CC1	56446835	OTVQQRHUSOFGNL-UHFFFAOYSA-N	307.354	0.744	0	40	DCAB	
COC(=O)[C@H]1CCCCN1S(=O)(=O)c1c(C)nn(C)c1C	58266954	DFBDSDSGNJEFBE-LLVKDONJSA-N	315.395	0.753	0	40	DCAB	
C[C@H](CN1CCOCC1)NC[C@@H](O)c1ccc2c(c1)OCO2	69161056	WDLJDQFEIVQJCA-TZMCWYRMSA-N	308.378	0.759	0	40	DCAB	
c1cnc(N2CCC(NC[C@H]3CNc4ccnn4C3)CC2)nc1	69598157	DTHYJYTVLJDVFO-ZDUSSCGKSA-N	313.409	0.973	0	40	DCAB	
Cc1noc([C@H]2CCCN(Cc3nc(N)nc(N(C)C)n3)C2)n1	69705919	HLBVRIMHVRYLAB-JTQLQIEISA-N	318.385	0.591	0	40	DCAB	
C[C@@H](CN1CCOCC1)Nc1cc(N2CCC[C@@H]2CO)ncn1	72276125	KTKPXCQEOHSRHC-UONOGXRCSA-N	321.425	0.570	0	40	DCAB	
COc1cc(CC(=O)N2CC(OCC(=O)N(C)C)C2)ccc1C	72313202	JWSXQLPHNDOKTF-UHFFFAOYSA-N	320.389	0.862	0	40	DCAB	
NC(=O)c1ccc([C@@H]2CN(C(=O)C3CCOCC3)CCO2)nc1	72388107	OGFQEBYLOHTVII-AWEZNQCLSA-N	319.361	0.507	0	40	DCAB	
CN(C)c1nc([C@H]2CCN(C(=O)[C@@H]3CCOC3)C2)cc(=O)[nH]1	72395221	MNPTYSJCJIUSQY-WDEREUQCSA-N	306.366	0.188	0	40	DCAB	
Cc1cc(NC(=O)C(=O)NC[C@](O)(c2ccco2)C2CC2)no1	75154975	YGWBMLVYULOBBI-OAHLLOKOSA-N	319.317	0.929	0	40	DCAB	
Cc1cc(C)nc(N2CCC(C(=O)Nc3nn[nH]n3)CC2)n1	79486206	OSGZIBZYGSLEOU-UHFFFAOYSA-N	302.342	0.462	0	40	DCAB	
CC(C)c1n[nH]c([C@@H]2CN(C(=O)c3cnns3)CCO2)n1	89893538	AGYDXCRNGFAWAZ-QMMMGPOBSA-N	308.367	0.993	0	40	DCAB	
COCCn1cc2c(n1)[C@H](CNCc1cnn(C)c1)OCC2	96044295	CZXLNEXQGLMAJX-AWEZNQCLSA-N	305.382	0.667	0	40	DCAB	
COCC(=O)N1C[C@@H](C(=O)N2CCCCO2)C[C@H]2OCC[C@H]21	96057686	ZBPZCMOBPKEGRG-YNEHKIRRSA-N	312.366	0.193	0	40	DCAB	
O=C(c1cc[nH]n1)N1C[C@H]2CN(Cc3ccncc3)C(=O)[C@H]2C1	96080725	XOOXNPLOICFGPV-OLZOCXBDSA-N	311.345	0.535	0	40	DCAB	
O=C(c1n[nH]c2c1CN(C[C@H]1CCOC1)CC2)N1CCOCC1	96187402	YIGIABFOHVZFMB-GFCCVEGCSA-N	320.393	0.277	0	40	DCAB	
Cn1cc(CN2CCC3(C2)CN(S(=O)(=O)C2CC2)C3)cn1	96202669	LUKXLFYYXHWIKR-UHFFFAOYSA-N	310.423	0.420	0	40	DCAB	
O=C(NCC1CC1)[C@H]1CCC2(CN(C(=O)c3ccno3)C2)O1	96239490	GJWNBMOFVUVUPP-LLVKDONJSA-N	305.334	0.574	0	40	DCAB	
NC1CCN(c2nccn3c(=O)n(Cc4ccccc4)nc23)CC1	96530672	ZEMYYYXBUKIERD-UHFFFAOYSA-N	324.388	0.867	0	40	DCAB	
Cc1cn2c(n1)CC[C@H](NC(=O)c1cccc(-n3cnnn3)c1)C2	97198107	LFDMRTAHXLOIML-ZDUSSCGKSA-N	323.360	0.912	0	40	DCAB	
CS(=O)(=O)N1CCC[C@@H](NC(=O)[C@H]2C[C@H]3CC[C@H]2C3)C1	106515351	HDEJAMQAWYGHKR-RVMXOQNASA-N	300.424	0.963	0	40	DCAB	
CCN1C(=O)COc2ccc(S(=O)(=O)NCCOC)cc21	227162080	XZVWSZBADROMJB-UHFFFAOYSA-N	314.363	0.357	0	40	DCAB	
O=C1NCCN1C(=O)N[C@H]1CC[C@H](Oc2ncccn2)CC1	240068135	SJKZRRYGTGIUAL-XYPYZODXSA-N	305.338	0.901	0	40	DCAB	
CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@]1(CO)C(=O)O	242687991	VBPMWKAAGQGWIR-FOGDFJRCSA-N	304.751	0.914	0	40	DCAB	
CCC[C@]1(C(=O)OC)N[C@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@H]21	245230626	VKWUBLVZBOKIQT-OVZMXSCWSA-N	320.345	0.867	0	40	DCAB	
CN(C)C[C@H]1CC[C@@]2(COCCN(C(=O)c3cccn3C)C2)O1	248129756	PXYUDLQUTHLORH-RHSMWYFYSA-N	321.421	0.977	0	40	DCAB	
Cc1cc(C(=O)N2CCOC[C@H](Cc3cc(O)ncn3)C2)on1	257242342	ICAXAPPUEFZLCD-LLVKDONJSA-N	318.333	0.810	0	40	DCAB	
Cc1cnn(CC(=O)N[C@@H]2CC[C@@H](n3ccnc3C)[C@@H]2O)c1	257324635	WPOMRKDTEDUIFG-UMVBOHGHSA-N	303.366	0.577	0	40	DCAB	
CN(C)S(=O)(=O)N1CCC[C@H]1c1ncc(C(N)=O)s1	257328949	XHSSHGFNLRUBHR-ZETCQYMHSA-N	304.397	0.185	0	40	DCAB	
CCO[C@@H]1C[C@](NC(=O)[C@H]2COCCO2)(C(=O)O)C1(C)C	262765334	GILVDIDZINPVLH-RULNRJAQSA-N	301.339	0.176	0	40	DCAB	
C[C@H](C(=O)O)N(C(=O)c1ccc(-n2cncn2)nc1)C1CC1	262814387	UROMGVJCCIBORW-SECBINFHSA-N	301.306	0.740	0	40	DCAB	
Cn1cccc(C(=O)NCCn2ccnc2-c2cnccn2)c1=O	575609503	MENDXSBRFHNAGK-UHFFFAOYSA-N	324.344	0.469	0	40	DCAB	
CN(C)[C@@H]1COC[C@H]2CN(C(=O)CCc3cncnc3)C[C@@H]12	1565546615	AXJZJJGKJKEWRO-RBSFLKMASA-N	304.394	0.444	0	40	DCAB	
O=C1[C@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@H]2CCN1CC1CC1	1565547155	LKQKAPYVWUZIKI-SEBNEYGDSA-N	304.390	0.596	0	40	DCAB	
O=S(=O)(c1ccccc1)N1CCN(CCn2ccnn2)CC1	1849820685	STOYZQZFCYJGLQ-UHFFFAOYSA-N	321.406	0.285	0	40	DCAB	
Cc1ccc(C(=O)N2CC[C@@]3(COCC(=O)N(C)C3)C2)nc1	2037985091	XRMYNFQDTONJJJ-INIZCTEOSA-N	303.362	0.711	0	40	DCAB	
OC[C@@H]1O[C@H](n2cnc3c(Cl)nc(Cl)nc32)C[C@H]1O	2567616	WCBMAWWRSUVVSE-SRQIZXRXSA-N	305.121	0.774	0	40	DCAB	
COC[C@H](C)NC(=O)CNS(=O)(=O)c1ccc(Cl)cc1	2633003	FBRNDHBHTANQBV-VIFPVBQESA-N	320.798	0.769	0	40	DCAB	
Nc1nccnc1C(=O)OCc1cc(=O)n2ccsc2n1	3567273	QYFAHTPRTZVGLU-UHFFFAOYSA-N	303.303	0.485	0	40	DCAB	
O=C(O)CCNS(=O)(=O)c1ccc2c(c1)OCCCO2	3888124	MLOYLSJFWZFPEV-UHFFFAOYSA-N	301.320	0.601	0	40	DCAB	
CC(=O)Nc1ccc(O)c(S(=O)(=O)N2CCOCC2)c1	5000428	CHTLBFHQHQNPJE-UHFFFAOYSA-N	300.336	0.372	0	40	DCAB	
CNC(=O)CNS(=O)(=O)c1ccc(Br)cc1	8168433	DRCLWTGSRIVZQP-UHFFFAOYSA-N	307.169	0.473	0	40	DCAB	
COc1cc(S(=O)(=O)N2CCC(C(N)=O)CC2)ccc1F	8498591	JFRNPAYCQTVEIA-UHFFFAOYSA-N	316.354	0.720	0	40	DCAB	
CCOC(=O)CNC(=O)CSc1nnc(-c2cccnc2)o1	10252214	SMSWEAMBMHRPHD-UHFFFAOYSA-N	322.346	0.903	0	40	DCAB	
O=CN1CCN(C(=O)c2ccc(CN3CCOCC3)cc2)CC1	22913718	RGXFPSLKVXPPAR-UHFFFAOYSA-N	317.389	0.433	0	40	DCAB	
CCCNS(=O)(=O)c1ccc(O[C@H](C)C(=O)NC)cc1	39985831	RBMDHUSTESZUMK-SNVBAGLBSA-N	300.380	0.888	0	40	DCAB	
CC(C)c1ccc(C(=O)N2CCN(S(N)(=O)=O)CC2)cc1	40217732	JIXIMCGPXZDBLM-UHFFFAOYSA-N	311.407	0.771	0	40	DCAB	
COc1cc(/C=C/C(=O)N[C@H](C)C(N)=O)cc(OC)c1OC	40475742	BUDWTWKAJWKISX-VUHVRTRXSA-N	308.334	0.716	0	40	DCAB	
Cc1n[nH]c(C)c1CNC(=O)C(=O)Nc1c(C)nn(C)c1C	44891412	UEZUFAGVCJLULI-UHFFFAOYSA-N	304.354	0.632	0	40	DCAB	
CC(C)Oc1ncccc1CNC(=O)[C@H]1CCS(=O)(=O)C1	44952776	MUJAVLCCLZBDJC-LBPRGKRZSA-N	312.391	0.920	0	40	DCAB	
NC(=O)CN1CCC(NC(=O)c2scnc2Cl)CC1	47304190	ZAQPFWZDCCZIBQ-UHFFFAOYSA-N	302.787	0.476	0	40	DCAB	
CN(C)[C@@H](CNC(=O)[C@H]1CCCN(C(N)=O)C1)c1ccco1	48289067	QDSXEIZVLRBDIT-RYUDHWBXSA-N	308.382	0.789	0	40	DCAB	
CCc1cccc(NC(=O)CN2CCN(CC(N)=O)CC2)c1	54977819	ZEKUGCXQGQAYMZ-UHFFFAOYSA-N	304.394	0.290	0	40	DCAB	
O[C@H](CNC[C@@H]1CNc2ccnn2C1)COc1ccccc1	58307293	JWLBVYVCBGYCSR-ZIAGYGMSSA-N	302.378	0.954	0	40	DCAB	
CC(C)C(=O)N[C@H]1CCCN(C(=O)C(=O)Nc2cccnc2)C1	69329578	RTSCLPAQPSDLFL-ZDUSSCGKSA-N	318.377	0.783	0	40	DCAB	
Cc1cc(NC(=O)CN2CCO[C@H](Cn3cccn3)C2)on1	69392783	WAZSSYFYJPONIO-LBPRGKRZSA-N	305.338	0.519	0	40	DCAB	
CC[C@H]1CN(CC(=O)Nc2nncs2)CCN1CCOC	69841416	SBFKIUQTPDHSHU-NSHDSACASA-N	313.427	0.519	0	40	DCAB	
CC(=O)N1CCc2ccc(S(=O)(=O)N3CC[C@H](N)C3)cc21	71100242	UCFDQEFDFDVNAW-LBPRGKRZSA-N	309.391	0.317	0	40	DCAB	
Cc1nn(CCO)c(C)c1CNC[C@@H]1CCS(=O)(=O)C1	71825186	LHVVCKKGSLSRFA-LBPRGKRZSA-N	301.412	0.017	0	40	DCAB	
Cc1cc(C[C@H]2COCCN(C(=O)c3cncnc3)C2)ncn1	72388313	OVJUHHGVDXOALK-CYBMUJFWSA-N	313.361	0.906	0	40	DCAB	
Cc1cc(C)n(CCN2CCCN(S(C)(=O)=O)CC2)n1	75162644	DRGYRTKIZLMEKS-UHFFFAOYSA-N	300.428	0.467	0	40	DCAB	
CN(CCO)C[C@H]1COCCN1C(=O)c1cc(C2CC2)on1	85470267	CZBVGWMAKCTSRQ-LBPRGKRZSA-N	309.366	0.317	0	40	DCAB	
COC[C@H](C)N(C)C(=O)NCc1ccc(S(N)(=O)=O)cc1	89901575	YHSDBBSIQQWNRC-JTQLQIEISA-N	315.395	0.510	0	40	DCAB	
COCc1nc2n(n1)CCC[C@H]2NS(=O)(=O)CCC1CC1	92316095	XJQDQJOOBRVJAN-LLVKDONJSA-N	314.411	0.979	0	40	DCAB	
CCN(CC)S(=O)(=O)CC(=O)Nc1ccc(C(=O)O)cc1	95969660	CWGYEVBKZKEXSH-UHFFFAOYSA-N	314.363	0.995	0	40	DCAB	
CCc1ncnc(N2CCC[C@H]2C(=O)N2CCN(C)CC2)c1F	95981527	NBBDZLDURNJAHW-ZDUSSCGKSA-N	321.400	0.921	0	40	DCAB	
CCN1C(=O)CO[C@@H]2CN(S(=O)(=O)Cc3ccccc3)C[C@H]21	96081562	DBYJAHXREUXZDQ-ZIAGYGMSSA-N	324.402	0.448	0	40	DCAB	
CN(C)c1nccc(N2CCO[C@H]3CN(C(=O)C4CC4)C[C@H]32)n1	96248885	LLBSASRWVGBRTI-OLZOCXBDSA-N	317.393	0.369	0	40	DCAB	
CN(C)CCNC(=O)c1noc2c1CN(C(=O)N(C)C)CC2	96254353	YPZJGPNLOUVPII-UHFFFAOYSA-N	309.370	0.006	0	40	DCAB	
Cn1nccc1S(=O)(=O)N1CC[C@@H](Oc2cccnc2)C1	97142432	OLWCKTTWTHJAAN-GFCCVEGCSA-N	308.363	0.657	0	40	DCAB	
CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1CC(=O)NC1=O	100499189	FUNIGUBTZIWFLM-BDAKNGLRSA-N	314.338	0.638	0	40	DCAB	
COc1ccc(C(=O)/N=c2/sccn2C)cc1-n1cnnn1	102073827	ADVLYDLDSJOXCI-FYWRMAATSA-N	316.346	0.812	0	40	DCAB	
CCCN1CCN(C(=O)c2cnn3c(=O)cc(C)[nH]c23)CC1	102905567	XGUJMGPJIWIZFP-UHFFFAOYSA-N	303.366	0.499	0	40	DCAB	
Cc1ccc(-n2cc(C(=O)N3CCS(=O)(=O)CC3)nn2)cc1	103279126	HIYVUTINDCHUCH-UHFFFAOYSA-N	320.374	0.446	0	40	DCAB	
CC(=O)N[C@H]1CCN(C(=O)Cc2csc(C)n2)CC[C@@H]1O	257215499	CQKFDGTWDAVLEE-STQMWFEESA-N	311.407	0.482	0	40	DCAB	
COCCNc1cnc([C@H]2CCCN(S(C)(=O)=O)C2)cn1	257279776	OIDGVPUYJGNARE-NSHDSACASA-N	314.411	0.674	0	40	DCAB	
O=C(O)C[C@@H](NS(=O)(=O)c1cc2ccccc2o1)C(=O)O	548201251	KHUQULDTLUTHND-MRVPVSSYSA-N	313.287	0.639	0	40	DCAB	
CCOCc1nnc2n1CCN(C(=O)CC1(O)CCC1)[C@H](C)C2	585098683	WXWVZMLCFOYEKW-GFCCVEGCSA-N	322.409	0.893	0	40	DCAB	
O=C([C@H]1CCOC1)N1CCc2ncnc(-c3cncnc3)c2C1	1565555906	JABBUMRMIFYAEZ-NSHDSACASA-N	311.345	0.855	0	40	DCAB	
CCCN(C(=O)CCCn1cccn1)[C@@H]1COC[C@@H](O)[C@H]1O	1615106825	HUZIIVFWTABABN-NFAWXSAZSA-N	311.382	0.023	0	40	DCAB	
N#CN1CC[C@H](C(=O)Nc2ncc(N3CCOCC3)s2)C1	1857524033	ONIHSXKWNFYNNS-JTQLQIEISA-N	307.379	0.721	0	40	DCAB	
Cc1noc([C@@]2(C)CN(c3ncnc4[nH]cnc34)CCO2)n1	2037844551	XAQUGMQHUWWJAX-CYBMUJFWSA-N	301.310	0.796	0	40	DCAB	
COc1cnc(O[C@H]2CCN(Cc3nnc(C)n3C)C2)nc1	2087126985	DHNLFOLDYUWAPK-NSHDSACASA-N	304.354	0.575	0	40	DCAB	
CCOC(=O)[C@H](C)Oc1cccc2c(=O)n(CC(N)=O)ccc12	2712260	ICYCIPCWUMWUNL-JTQLQIEISA-N	318.329	0.817	0	40	DCAB	
Cc1cccc(C)c1-n1nnc(C(=O)N2CCOCC2)c1N	4984995	VNWAHAVVZXYYHJ-UHFFFAOYSA-N	301.350	0.939	0	40	DCAB	
CN(C)S(=O)(=O)c1ccc(=O)n(CC(=O)NC(C)(C)C)c1	5917996	DMFRVMPAVIBZCE-UHFFFAOYSA-N	315.395	0.013	0	40	DCAB	
Cc1ccc(S(=O)(=O)Nc2c(N=O)c(=O)[nH]c(=O)n2C)cc1	6024019	OKGGBOCXDFZWAF-UHFFFAOYSA-N	324.318	0.581	0	40	DCAB	
Cn1nc(C(=O)N2CCN(c3ccc(F)cc3)CC2)ccc1=O	6784702	RRVWFVWFWLGFPF-UHFFFAOYSA-N	316.336	0.882	0	40	DCAB	
Cc1cccn2cc(Cn3cnc4c3c(=O)n(C)c(=O)n4C)nc12	7064792	KIHHDMQHUAMOHU-UHFFFAOYSA-N	324.344	0.438	0	40	DCAB	
NC(=O)[C@@H]1CCCN(C(=O)Cc2n[nH]c(=O)c3ccccc23)C1	8013203	YPQDCKHIRAGVRM-SNVBAGLBSA-N	314.345	0.190	0	40	DCAB	
Cc1ccc(O[C@@H](C)C(=O)NCCNS(C)(=O)=O)cc1	12913020	CCCRWKFUJSPKIP-NSHDSACASA-N	300.380	0.428	0	40	DCAB	
Cc1nc(N)[nH]c(=O)c1CCCNS(=O)(=O)c1ccccc1	17040058	GUZDQIYYLGEVPH-UHFFFAOYSA-N	322.390	0.572	0	40	DCAB	
CC(C)NC(=O)[C@H]1CNC[C@@H]1c1ccnc(N2CCOCC2)n1	19450182	VQXDLTXZXJMZNY-STQMWFEESA-N	319.409	0.141	0	40	DCAB	
C[C@@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCO[C@H](C)C1	24113444	FNTAFAAVKJGXIU-ZJUUUORDSA-N	304.350	0.904	0	40	DCAB	
COc1ccc(OC)c(CNC(=O)C2=NN(C)C(=O)CC2)c1	26398073	BIKLXHNCNINSBT-UHFFFAOYSA-N	305.334	0.928	0	40	DCAB	
COC(=O)c1ccc(NC(=O)CSC[C@H](N)C(=O)O)cc1	27525899	IQJSRECQYNSXCJ-JTQLQIEISA-N	312.347	0.557	0	40	DCAB	
Cn1cc(S(=O)(=O)NCC(=O)NC2CCCCC2)cn1	32913258	IUYWJKKEODTALF-UHFFFAOYSA-N	300.384	0.147	0	40	DCAB	
Cc1ccccc1C(=O)N1CCN(C(=O)C(=O)NC2CC2)CC1	32935350	PUWMWZNVJLJPFB-UHFFFAOYSA-N	315.373	0.558	0	40	DCAB	
Cn1cc(NC(=O)CNC2=NS(=O)(=O)c3ccccc32)cn1	44915830	NORDUTPBHRYHCX-UHFFFAOYSA-N	319.346	0.097	0	40	DCAB	
CC(C)N(CC(N)=O)Cc1ccc(S(=O)(=O)N(C)C)o1	48558999	ZPXDQSBDJYZOJI-UHFFFAOYSA-N	303.384	0.226	0	40	DCAB	
Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1[C@H](C(=O)O)C(C)C	48990267	SOMLYCTWSFGHLT-QMMMGPOBSA-N	319.321	0.266	0	40	DCAB	
O=C(CNS(=O)(=O)c1cccs1)NC[C@H]1CCCCO1	49121018	FCWQRUODNMGBHJ-SNVBAGLBSA-N	318.420	0.712	0	40	DCAB	
Cn1ncc2c(=O)[nH]c(CN3CCN(C4CCCC4)CC3)nc21	52827439	QCQHXNDXHBUJOA-UHFFFAOYSA-N	316.409	0.717	0	40	DCAB	
CN1CCN(C(=O)[C@H](Cc2ccccc2)n2cnnn2)CC1	54455490	OBAKYFPPUCCPDU-AWEZNQCLSA-N	300.366	0.231	0	40	DCAB	
O=C(O)[C@@H]1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1	62119913	BVGYRPGVMVOUPW-SECBINFHSA-N	313.331	0.553	0	40	DCAB	
CN(C)c1ncnc2c1CN(CC(=O)NC[C@@H]1CCCO1)CC2	62639867	HWMLWDORAVSPBZ-LBPRGKRZSA-N	319.409	0.196	0	40	DCAB	
Cc1cccc(-c2noc(CN3C[C@@H](O)C[C@@H]3C(N)=O)n2)c1	65493555	HFLORROLUAKDEX-NWDGAFQWSA-N	302.334	0.466	0	40	DCAB	
COc1ccc([C@@H](C)NC(=O)CC[C@@H]2NC(=O)NC2=O)cc1F	65611032	XHTFJVBPYVUPCW-KCJUWKMLSA-N	323.324	1.000	0	40	DCAB	
O=C(NCCN1CCOCC1)NC[C@H](O)c1cccc(F)c1	69203381	NKEKGJLRMSPZOZ-AWEZNQCLSA-N	311.357	0.491	0	40	DCAB	
COC(=O)c1ccc(S(=O)(=O)NC[C@H](C)N(C)C)s1	72272671	KNHSBIIGCVQKHU-QMMMGPOBSA-N	306.409	0.763	0	40	DCAB	
Cc1n[nH]c([C@H]2CN(CC(=O)NCc3ccco3)CCO2)n1	76048168	JQRIYBGRVGTBQF-GFCCVEGCSA-N	305.338	0.396	0	40	DCAB	
Cc1cnn(CC(=O)NC[C@@H](O)COc2ccc(F)cc2)c1	77613454	YELRLOVFNZDYGD-CYBMUJFWSA-N	307.325	0.887	0	40	DCAB	
C[C@H]1CN=C(N2CCN(C[C@@H](O)Cn3cccn3)CC2)S1	79497139	HDPNWYWAENKUIG-QWHCGFSZSA-N	309.439	0.353	0	40	DCAB	
CNC(=O)CN(C)C(=O)c1ccccc1OCc1noc(C)n1	89718415	BWJIDGLUGDBFGB-UHFFFAOYSA-N	318.333	0.775	0	40	DCAB	
Cn1cnnc1[C@H]1CCCN(C(=O)NCCCn2cccn2)C1	89761887	UAQBNMIJZQMSPV-ZDUSSCGKSA-N	317.397	0.991	0	40	DCAB	
CCNC(=O)NC(=O)CN1CCC[C@@H]([C@H](O)c2nccn2C)C1	89977471	ZMXXBDUHWVIVFQ-YPMHNXCESA-N	323.397	0.011	0	40	DCAB	
C[C@H]1NCCC[C@H]1NS(=O)(=O)c1ccc2c(c1)OCCO2	91496824	NJDQQIQXLPAJDM-ZYHUDNBSSA-N	312.391	0.877	0	40	DCAB	
COc1cccc([C@H](N)c2nc(CCN3CCOCC3)n[nH]2)c1	95533558	LIRGXZHBHXCATL-HNNXBMFYSA-N	317.393	0.736	0	40	DCAB	
O=C(Cn1cnnn1)NCCc1nc(C(F)(F)F)cs1	95962183	INBRKQQLXCOJQS-UHFFFAOYSA-N	306.273	0.507	0	40	DCAB	
NS(=O)(=O)c1ccc(OCCN2CCn3ccnc3C2)cc1	97201346	PDNRUZQFUXWHPG-UHFFFAOYSA-N	322.390	0.425	0	40	DCAB	
O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)NCC(F)(F)F	106506108	YSGIEEDVONYEIN-ZRUAGYDASA-N	302.252	0.472	0	40	DCAB	
COc1ccc(C[C@@H](C(=O)O)N2CCN(C)CC2)c(OC)c1	225148286	PJMSGCOPFNGALY-AWEZNQCLSA-N	308.378	0.947	0	40	DCAB	
CS(=O)(=O)N1CC[C@@H](Cc2cncc(-c3cc[nH]n3)n2)C1	257209262	BPRFOMQRIJZJFB-JTQLQIEISA-N	307.379	0.691	0	40	DCAB	
CN1CCN(Cc2nc3ccccc3n2C)C[C@H](C(N)=O)C1	257211285	BYHJGSBVHZIVAU-GFCCVEGCSA-N	301.394	0.422	0	40	DCAB	
CS(=O)(=O)NCC(=O)N1CCC[C@H]1CCc1ccncc1	257214875	CNVGJFNGOBGVRB-ZDUSSCGKSA-N	311.407	0.554	0	40	DCAB	
O=C(c1ccncc1)N1CCOC[C@H](Cc2cc(O)ncn2)C1	257221046	DNHKJFOFOHEOIJ-GFCCVEGCSA-N	314.345	0.909	0	40	DCAB	
CNC(=O)[C@@H]1CN(C(=O)c2ccccc2OC)CCN1C(C)C	257238143	HJUGIYZLVMRCQH-AWEZNQCLSA-N	319.405	0.976	0	40	DCAB	
O=C(O)CNC(=O)c1ccc(NC(=O)C[C@H]2CCOC2)cc1	362752550	NKBZMNNUVMPJPV-SNVBAGLBSA-N	306.318	0.866	0	40	DCAB	
O=C(CCCn1cnnn1)Nc1ccc(Cn2cncn2)cc1	524732735	XZSXPLOYQGDZQZ-UHFFFAOYSA-N	312.337	0.732	0	40	DCAB	
CCc1nc(CNS(=O)(=O)N2CCCC2)ccc1C(=O)O	548212691	QGDYRHMTCQVFLS-UHFFFAOYSA-N	313.379	0.772	0	40	DCAB	
Cc1cnn(C)c1CN1C[C@H](CC(=O)N2CCCC2)[C@@H](O)C1	585276935	STYQBNZBWHTGCL-ZFWWWQNUSA-N	306.410	0.534	0	40	DCAB	
Cc1cnccc1CN1CCOC[C@@](O)(CC(=O)N(C)C)C1	585279766	OMSSCYOXDODPCV-MRXNPFEDSA-N	307.394	0.432	0	40	DCAB	
CO[C@@H]1COC[C@@H](N(C)CC(=O)NCc2ccccc2)[C@@H]1O	585288407	ZWJGYURPXKCRNP-FMKPAKJESA-N	308.378	0.009	0	40	DCAB	
Cn1nccc1/C=C/C(=O)N[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O	585288810	AEBHKPFXZFTVPJ-CUBFUVFKSA-N	304.394	0.537	0	40	DCAB	
COC[C@H]1CN(C(=O)c2cccn(C)c2=O)Cc2cn(C)nc21	1565545472	GWTGRPBSKLXOIK-GFCCVEGCSA-N	316.361	0.505	0	40	DCAB	
O=S(=O)(NC[C@@H](O)c1ccc(-n2cccn2)cc1)C1CC1	1888873345	JWWAHQKPXRUPBG-CQSZACIVSA-N	307.375	0.988	0	40	DCAB	
CCN=c1ccnc(N2CCN(c3ncncc3F)CC2)[nH]1	1889085924	VSIDBYNYTZQUMB-UHFFFAOYSA-N	303.345	0.586	0	40	DCAB	
CS(=O)(=O)CCN1C(=O)NC2(Cc3ccccc3C2)C1=O	54920095	VUYCZMDMTQCDEK-UHFFFAOYSA-N	308.359	0.120	0	40	DCAB	
O=C([C@@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)N1CCOCC1	24487688	DKYWKTZJTJRHMD-LLVKDONJSA-N	318.329	0.627	0	40	DCAB	
CC1CCN(S(=O)(=O)N[C@@H](C(N)=O)c2ccccc2)CC1	44324981	IOUZOZGJTQVDLV-CYBMUJFWSA-N	311.407	0.779	0	40	DCAB	
C[C@H](OC(=O)CCNC(N)=O)C(=O)N1CCCc2ccccc21	26412089	HTLNMIFFRHIMDD-NSHDSACASA-N	319.361	0.956	0	40	DCAB	
O=C(C1CCN(c2ccc3nncn3n2)CC1)N1CCOCC1	28096347	RXPGYIBJOSDMIA-UHFFFAOYSA-N	316.365	0.200	0	40	DCAB	
CS(=O)(=O)Cc1ccccc1NCC(=O)N1CCOCC1	58427230	FUUYAKBSLCIGHV-UHFFFAOYSA-N	312.391	0.502	0	40	DCAB	
COC(=O)C1=C2C(=O)NCCN2C(=O)N[C@H]1c1ccccc1	58420681	QFGKOHTYZJYVLJ-NSHDSACASA-N	301.302	0.310	0	40	DCAB	
Cc1ccc(Cl)c(OC[C@@H](O)CN(CCO)CCO)c1	2359766	CMLATRHHORKTLL-LBPRGKRZSA-N	303.786	0.675	0	40	DCAB	
Cn1c(=O)c2c(S)nc(Cc3ccccc3)nc2n(C)c1=O	12391319	GKRACYNEMPPDDV-UHFFFAOYSA-N	314.370	0.907	0	40	DCAB	
C[C@@H](Cn1ccnc1)NC(=O)c1cccnc1N1CCOCC1	48129114	TVHLUWRRQLWFKB-ZDUSSCGKSA-N	315.377	0.933	0	40	DCAB	
CCOC(=O)COc1ccc(/C=C2/NC(=O)NC2=O)cc1OC	4185439	XTENFPBZKBCIGQ-UXBLZVDNSA-N	320.301	0.817	0	40	DCAB	
CN(C)C(=O)CSc1nc2ccccc2c(=O)n1CCCO	6366301	DCGXKFNFZJDIMH-UHFFFAOYSA-N	321.402	0.959	0	40	DCAB	
Cc1nc(CN2CCCN(Cc3nnnn3C3CC3)CC2)no1	71871618	KQZKSWINWKTOTO-UHFFFAOYSA-N	318.385	0.407	0	40	DCAB	
CCOC(=O)[C@H](C)CNS(=O)(=O)c1c(C)nn(CC)c1C	83836738	ILBHELMKPJKPJR-SECBINFHSA-N	317.411	0.997	0	40	DCAB	
COC(=O)[C@@]12CCC[C@H]1CN(CC(=O)NCC(F)(F)F)C2	97082963	OUEYHVGXDIKKQU-JOYOIKCWSA-N	308.300	0.940	0	40	DCAB	
CO[C@@H]1CCCCN(CC(=O)Nc2cncnc2N(C)C)C1=O	1552117057	BAXOQUYREPSHTN-GFCCVEGCSA-N	321.381	0.509	0	40	DCAB	
Cc1cc(C)nc(N2CCO[C@@H](c3cc(CCO)[nH]n3)C2)n1	72385433	GIRVSSHNGVDHAG-CQSZACIVSA-N	303.366	0.929	0	40	DCAB	
CCOC(=O)[C@@]1(CN)[C@@H](S(C)(=O)=O)[C@@H]1c1ccc(F)cc1	218536453	CLEKZLFEZSGJQW-SGMGOOAPSA-N	315.366	0.844	0	40	DCAB	
CNc1cc([C@@H]2CCN2S(=O)(=O)c2cnn(C)c2)nc(C)n1	72387631	WOOCRQBATHGARY-LBPRGKRZSA-N	322.394	0.696	0	40	DCAB	
CCS(=O)(=O)N(C)CC(=O)N(C)c1cccc(OC)c1	225958364	WNNULEYRXSXBLJ-UHFFFAOYSA-N	300.380	0.940	0	40	DCAB	
COCCNC(=O)c1cc(C(C)C)nc(N2CCOCC2)n1	96100965	AVANTXICVDDFDY-UHFFFAOYSA-N	308.382	0.813	0	40	DCAB	
CN1CCN([C@H]2COC3(CCN(C(=O)N(C)C)CC3)C2)CC1	96048872	DHGDBTBVUPYSQO-CQSZACIVSA-N	310.442	0.539	0	40	DCAB	
CCOC(=O)[C@]1(C)N[C@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@H]21	245230555	ULEMRGJHRPAYEQ-KIGUWFBYSA-N	306.318	0.477	0	40	DCAB	
Cc1cn(C)c([C@@H]2CN(C(=O)c3cn(C)nc3C)CCO2)n1	257276113	NSKIRSPJNKTJSW-ZDUSSCGKSA-N	303.366	0.984	0	40	DCAB	
Cc1oc2c(c1C(=O)N1CCN(C)C[C@@H](C(N)=O)C1)CCCC2	257231733	GHZHJURXIOOTQL-GFCCVEGCSA-N	319.405	0.956	0	40	DCAB	
CC(=O)N1CC[C@@]1(CCCc1ccncc1)C(=O)NCCO	257292581	QMEOZPVTRIJYDU-INIZCTEOSA-N	305.378	0.504	0	40	DCAB	
NC(=O)C[C@]1(O)COCCN(Cc2cccc3cccnc23)C1	585281066	SFBXNSZBQBXEHU-QGZVFWFLSA-N	315.373	0.674	0	40	DCAB	
Cc1noc(CC(=O)N2C[C@@H]3CN(CC4CCOCC4)C[C@@H]32)n1	585108239	BFCNQLWKNJHGED-KBPBESRZSA-N	320.393	0.490	0	40	DCAB	
O[C@H]1[C@H](NCc2ccccc2)[C@H]2CO[C@H](O2)[C@@H]1n1cncn1	952844669	GMRHDVDMPJFBCY-ARILJUKYSA-N	302.334	0.094	0	40	DCAB	biogenic,in-vitro
Cc1noc(CS(=O)(=O)CC(=O)N2CCC[C@@H](C)C2)n1	44938338	MSRCZWFVHDOYED-SECBINFHSA-N	301.368	0.551	0	40	DCAB	
CCN1C(=O)CC[C@H]1c1nc(CNC(=O)c2cncnc2)no1	1775963991	MVBATZZONGXQBL-JTQLQIEISA-N	316.321	0.473	0	40	DCAB	biogenic,in-vitro
O=C(CN[C@@H]1CCc2ncnn2C1)NCCc1ccsc1	75603488	FPSGDOQNNLLZQK-GFCCVEGCSA-N	305.407	0.603	0	40	DCAB	
CCc1nc([C@@H]2CCCN2C(=O)Cn2nc(C)ccc2=O)no1	76044024	RJRMPQUJBXHMDA-NSHDSACASA-N	317.349	0.861	0	40	DCAB	
CC(C)OCCN1CCN(c2ncnc3c2cnn3C)CC1	40488139	FLEDYYXXWLOWDG-UHFFFAOYSA-N	304.398	0.910	0	40	DCAB	
CCOc1ccccc1C(=O)N1CC[C@H](N2C(=O)CNC2=O)C1	585331592	PTGBISOMLGABDZ-NSHDSACASA-N	317.345	0.852	0	40	DCAB	
O=C(NCCn1nnn(-c2ccccc2)c1=O)c1cccs1	12145976	CCAXMTUWDRLGDV-UHFFFAOYSA-N	315.358	0.921	0	40	DCAB	
Cc1nn(C)c(C)c1C(=O)NCCn1nc2c(cc1=O)CCC2	585150569	SFQQOMDZNRDQJB-UHFFFAOYSA-N	315.377	0.512	0	40	DCAB	
COCCN1C[C@]2(CCCCN2C(=O)c2csnn2)CC1=O	1565547724	WPUZTAKKISPFAW-AWEZNQCLSA-N	324.406	0.782	0	40	DCAB	
Cn1cnc(N2CCN(c3ncnc4cc[nH]c34)CC2)cc1=O	1775974026	VQAQRDXLZXVQBW-UHFFFAOYSA-N	311.349	0.378	0	40	DCAB	
COC(=O)C1=NO[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12	100165761	BLARNBWXGUKFJQ-SCZZXKLOSA-N	308.677	0.757	0	40	DCAB	
C[C@@H](C(=O)O)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1	20180725	AZLXDAABDDZPBH-JTQLQIEISA-N	306.318	0.646	0	40	DCAB	
CNC(=O)[C@@H](C)S(=O)(=O)Cc1cc(C(C)=O)ccc1OC	40528622	WHYLBQQWTHORPN-SNVBAGLBSA-N	313.375	0.947	0	40	DCAB	
COC(CNc1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)OC	339394	LSTWQXLALAPDCJ-UHFFFAOYSA-N	320.349	0.198	0	40	DCAB	
O=C(O)CNS(=O)(=O)c1ccc(Br)s1	2927920	GJBPQYHRQFWZHL-UHFFFAOYSA-N	300.155	0.874	0	40	DCAB	
COCCCNC(=O)[C@@H]1CCCN(c2ncnc3[nH]cnc23)C1	9059741	BBRIJCACMVFPPF-LLVKDONJSA-N	318.381	0.722	0	40	DCAB	
Cc1c(CC(=O)NC(C)(C)CO)c(=O)oc2cc(O)cc(O)c12	12896484	VYEWLGQAUGSDSU-UHFFFAOYSA-N	321.329	0.942	0	40	DCAB	biogenic
Cc1cc(NNS(=O)(=O)c2cccs2)n2ncnc2n1	14017317	AAUDBEOCTDKNOZ-UHFFFAOYSA-N	310.364	0.800	0	40	DCAB	
COc1ccc(NC(=O)[C@H](C)N2CCNC(=O)C2)cc1OC	14930450	JNZHLVGWDCSHHO-JTQLQIEISA-N	307.350	0.463	0	40	DCAB	
CCNc1nc(N2CCN(CCO)CC2)nc2c1C(=O)CCC2	20478182	ZDJHAMLBOXAIFD-UHFFFAOYSA-N	319.409	0.542	0	40	DCAB	
Cc1nn(C)c2c(N3CCN(C(=O)C(C)C)CC3)ncnc12	28557375	UIYUWOFXBSEVMT-UHFFFAOYSA-N	302.382	0.976	0	40	DCAB	
Cc1nnc(NC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)s1	28977411	CUJLKTLXFVNLRG-UHFFFAOYSA-N	317.330	0.488	0	40	DCAB	
COc1nccnc1N(C(C)=O)S(=O)(=O)c1ccc(N)cc1	31623144	GWVCIJWBGGVDJJ-UHFFFAOYSA-N	322.346	0.809	0	40	DCAB	
Cc1ccc(CNC(=O)C(=O)Nc2cccc(C(N)=O)c2)cn1	41827040	DSPMZWDGHYNRIK-UHFFFAOYSA-N	312.329	0.744	0	40	DCAB	
O=C1COc2cc(C(=O)NC[C@@H]3CCS(=O)(=O)C3)ccc2N1	44720044	MMLOLNFNPPOTTG-VIFPVBQESA-N	324.358	0.182	0	40	DCAB	
CS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCc3ccccc32)CC1	45305859	JAZFGZNMCWEPRA-CQSZACIVSA-N	323.418	0.961	0	40	DCAB	
C[C@@H]1CCCN(CCNC(=O)c2cnc3n(c2=O)CCS3)C1	46878755	HTNYJNJHLVLITF-LLVKDONJSA-N	322.434	0.811	0	40	DCAB	
C[C@H]1CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@H](C)O1	47439504	RINKELBNALVDDC-RYUDHWBXSA-N	301.350	0.841	0	40	DCAB	
O=C(NCCCn1ccnc1)NC[C@H]1CCS(=O)(=O)C1	47597469	IOUQMPJANYFVDB-LLVKDONJSA-N	300.384	0.007	0	40	DCAB	
O=C1CN(C(=O)CN2CCC[C@@H]2c2cccc(F)c2)CCN1	65520133	VZUONVOHXJTNGO-CQSZACIVSA-N	305.353	0.921	0	40	DCAB	
CC(C)[C@H]1C(=O)NCCN1C(=O)[C@H](C)NC(=O)C1CCCC1	66653226	AKCWUKGVIPBAIQ-AAEUAGOBSA-N	309.410	0.664	0	40	DCAB	
CCN(CCNS(C)(=O)=O)Cc1cccc2c1OCO2	69872468	QKUOWXXIOXQRFY-UHFFFAOYSA-N	300.380	0.786	0	40	DCAB	
O=C(NCCc1ccccc1)C(=O)NCC1(O)CCOCC1	70638994	CFMCMGKSWCBCBR-UHFFFAOYSA-N	306.362	0.003	0	40	DCAB	
Cc1n[nH]c([C@H]2CN([C@@H](C)C(=O)Nc3nccs3)CCO2)n1	76042583	HUNMWYSYMHERBG-WCBMZHEXSA-N	322.394	0.970	0	40	DCAB	
CCCc1nc(C[S@@](=O)[C@H](C)C(=O)NCCCOC)no1	79324586	IIUZSPTUPDCPHY-UZJPJQLHSA-N	317.411	0.812	0	40	DCAB	
Cn1cc(CN2C[C@H]3OCC[C@H]3[C@@H](C(=O)N3CCCC3)C2)cn1	96041142	ZUHJMEDGILAKIA-HRCADAONSA-N	318.421	0.879	0	40	DCAB	
COCC(=O)N1CCOC[C@@]2(CCN(c3ncccn3)C2)C1	96202348	BRZJEEJSGOHIBD-HNNXBMFYSA-N	306.366	0.178	0	40	DCAB	
CC(C)NC(=O)N1CCC[C@@]2(CCN(CCN(C)C)C2=O)C1	96223853	GGNSNAMXKZHBEI-MRXNPFEDSA-N	310.442	0.981	0	40	DCAB	
O=C1CCC(=O)N1CCCn1c(=O)[nH]c2ccccc2c1=O	106297627	DDHXVCNXQYONER-UHFFFAOYSA-N	301.302	0.229	0	40	DCAB	
C[C@H]1CN([C@H](C)CNC(=O)[C@@H]2CC(=O)N(C3CC3)C2)C[C@@H](C)O1	106510616	SXAUNLLPTSVXTJ-YIYPIFLZSA-N	323.437	0.611	0	40	DCAB	
CN1CCO[C@@H](CNC[C@@H](O)COCc2cccs2)C1	106908570	QUTUCJYCYRROIV-OLZOCXBDSA-N	300.424	0.546	0	40	DCAB	
COc1nn(C)cc1C(=O)N1CCC[C@H](Oc2cnccn2)C1	225471387	QAFDTNHFDGLHQO-NSHDSACASA-N	317.349	0.902	0	40	DCAB	
CC(=O)N1CCNC[C@@H]1C(=O)NCCOc1ccccc1C	257204284	ATUWMFLXYBMQSL-CQSZACIVSA-N	305.378	0.310	0	40	DCAB	
Cc1cc([C@H]2CN(C(=O)Cn3ccnc3)CCO2)nc(C)n1	257214484	CMDSDPYCXCNHAS-CQSZACIVSA-N	301.350	0.890	0	40	DCAB	
O=C1CO[C@H]2CCN(C(=O)Cc3c[nH]c4ccccc34)C[C@@H]2N1	257232214	GJWDBAMXLAEBNT-GJZGRUSLSA-N	313.357	0.826	0	40	DCAB	
Cc1cnc(C(=O)N2CCO[C@@H](c3cc(O)nc(C)n3)C2)cn1	257236802	HDVVVOSETOZOPN-CYBMUJFWSA-N	315.333	0.803	0	40	DCAB	
Cc1ncc(C(=O)N(C)[C@@H]2CC[C@@H](N3CCCC3)[C@@H]2O)cn1	257247319	IYKVBBFDKCDKHO-RBSFLKMASA-N	304.394	0.845	0	40	DCAB	
CC(=O)N1C[C@H](NC(=O)CCc2ccccc2)[C@H](C(N)=O)C1	257251329	JQIMXBSCCSLDGV-KGLIPLIRSA-N	303.362	0.068	0	40	DCAB	
CN(C)C(=O)[C@@H]1CN(C(=O)c2n[nH]c3c2CCCC3)CCN1C	257270706	MVIWUNCOXYHSGP-ZDUSSCGKSA-N	319.409	0.133	0	40	DCAB	
O=C(O)c1cccc(O[C@@H]2CN(Cc3c[nH]cn3)C[C@H]2O)c1	257295812	QZZGNOQWIWRXTD-ZIAGYGMSSA-N	303.318	0.732	0	40	DCAB	
Cc1nc(C)c(CC(=O)N2CC[C@@H]3NC(=O)CO[C@H]3CC2)s1	257338513	YXUFMLXZWWXTLH-RYUDHWBXSA-N	323.418	0.808	0	40	DCAB	
Cc1cc(C)nc(O[C@H]2CCN(C(=O)c3ccc(O)nn3)C2)n1	390827529	HHYBXZTZPILSEM-NSHDSACASA-N	315.333	0.883	0	40	DCAB	
CCN1C[C@@H]2C[C@@H](O)CN2C2(C1)CN(Cc1cccnc1)C2	514290427	ZDPXIKBYGJIGGV-JKSUJKDBSA-N	302.422	0.407	0	40	DCAB	biogenic,in-vitro
Cc1ccc(S(=O)(=O)N[C@H]2C=CS(=O)(=O)C2)cc1C	575420950	GNKNVGYGRHIBCX-NSHDSACASA-N	301.389	0.892	0	40	DCAB	
O=C(N[C@H]1CCS(=O)(=O)C1)N1CC[C@@H](OCC2CC2)C1	575609629	YEVONSGWLULAQE-NWDGAFQWSA-N	302.396	0.384	0	40	DCAB	
O=C(NCCN1C(=O)COC1=O)[C@@H]1CCc2ccccc2O1	575617350	VTJGASMSPPESSA-LBPRGKRZSA-N	304.302	0.475	0	40	DCAB	
CN1CC[C@]2(CN(C(=O)c3ncccn3)CC(F)(F)C2)C1=O	585093106	CHVCGTKHJKDKLM-ZDUSSCGKSA-N	310.304	0.806	0	40	DCAB	
O=C(COc1ccc(F)cc1)N1CC(N2C(=O)[C@H]3C[C@H]3C2=O)C1	585386528	CYEDZOFYWWFLBQ-BETUJISGSA-N	318.304	0.420	0	40	DCAB	
COC[C@@]12CCCO[C@@H]1CCN(C(=O)CCS(C)(=O)=O)C2	1142529141	HRLSBEDKRBHOEN-OCCSQVGLSA-N	319.423	0.465	0	40	DCAB	
COCc1cnc2n1CCN(C(=O)c1cccc(=O)n1C)[C@H]2C	1565553468	AMVOYCQQBKDGEZ-NSHDSACASA-N	316.361	0.945	0	40	DCAB	
COc1cc2c(cc1OC)CN(C[C@H]1CNC(=O)CO1)CC2	1888842772	WGCREOXERRKADA-CYBMUJFWSA-N	306.362	0.577	0	40	DCAB	
O=S(=O)(NC1CCN(c2ccc3nncn3n2)CC1)C1CC1	1888876254	VUBJGOSEVGOYSX-UHFFFAOYSA-N	322.394	0.175	0	40	DCAB	
CCN=c1nc(N2CCN(c3nccc(OC)n3)CC2)cc[nH]1	1889101117	PCVMNEOMEDMAJF-UHFFFAOYSA-N	315.381	0.456	0	40	DCAB	
CC(=O)N1CCC(N2CC[C@H]3COCC(=O)N(C)[C@H]3C2)CC1	2037985425	JMNPAAHSPSBLDW-ZFWWWQNUSA-N	309.410	0.176	0	40	DCAB