smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(COC(=O)c1ccc2c(c1)OCCO2)NCCN1C(=O)CSC1=S	3508082	UASQUYPITCWNOP-UHFFFAOYSA-N	396.446	0.591	10	40	GCCB	
Nc1ccc(N([C@@H]2CS(=O)(=O)C[C@H]2O)S(=O)(=O)c2ccccc2)cc1	575426066	LSUULOWOTQLJSS-HZPDHXFCSA-N	382.463	0.622	10	40	GCCB	
O=C1N=C(O)/C(=C/N[C@H]2C=CS(=O)(=O)C2)C(=O)N1CCc1ccccc1	102694273	IBNUFWRZDMAMBP-ODUNQGDFSA-N	375.406	0.932	10	40	GCCB	
CC(C)C(=O)N[C@H]1CCN(C(=O)C2=NN(c3ccccc3)C(=O)C2)CC[C@@H]1O	257283869	PAFUHHOYMBXXGE-RDJZCZTQSA-N	386.452	0.903	10	40	GCCB	
Cc1cccn2c(=O)c(C=C3C(=O)NC(=S)NC3=O)c(N3CCCC3)nc12	3178042	ITYNLBONZOOJOY-UHFFFAOYSA-N	383.433	0.517	10	40	GCCB	
NC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2/C=C2/C(=O)NC(=O)N=C2O)CC1	20076689	MNMNFAFKYMGCRJ-UHFFFAOYSA-N	387.352	0.886	10	40	GCCB	
COc1ccc(N2CCN(CC(=O)Nc3cnn(C)c3C)[C@@H](C(N)=O)C2)cc1	257300829	RVVULGANAJRSKZ-QGZVFWFLSA-N	386.456	0.352	10	40	GCCB	
CCOc1ccc(N2C(=O)NC(=O)/C(=C\NCCN3CCOCC3)C2=O)cc1	100752571	ZRFVATDAZKJTTN-DTQAZKPQSA-N	388.424	0.474	10	40	GCCB	
COc1ccc(N2C(=O)/C(=C\N[C@H]3C=CS(=O)(=O)C3)C(=O)N=C2S)cc1	102689983	CXQAWUUYHIWDSL-AAIQCTMTSA-N	393.446	0.638	10	40	GCCB	
CN1CCN(N/C=C2/C(=O)N(CCc3ccc(F)cc3)C(=O)N=C2O)CC1	1264576	SNKQLJNPEYLMSE-NTCAYCPXSA-N	375.404	0.923	10	40	GCCB	
O=C1NC(=S)N(CCc2ccccc2)C(=O)/C1=C/N[C@H]1C=CS(=O)(=O)C1	20591788	RCSRRGQMSLXJFW-LFGHMXSPSA-N	391.474	0.257	10	40	GCCB	
CCCS(=O)(=O)N1CCN(Cc2nnnn2-c2ccc(OC)cc2)CC1	23135110	QMKMQDVFHKIYMN-UHFFFAOYSA-N	380.474	0.528	10	40	GCCB	
O=C1N=C(S)N(CCc2ccccc2)C(=O)/C1=C\N[C@H]1C=CS(=O)(=O)C1	102717473	RCSRRGQMSLXJFW-ODUNQGDFSA-N	391.474	0.668	10	40	GCCB	
CCCCCCN1C(=O)NC(=O)/C(=C/N[C@H](Cc2c[nH]cn2)C(=O)O)C1=O	20567546	QGDVPDYYFWYBHB-KIWPFMIBSA-N	377.401	0.538	10	40	GCCB	
NC(=O)COc1ccc(Br)cc1C=C1C(=O)NC(=S)NC1=O	409222968	FSRBKPNXUUSABL-UHFFFAOYSA-N	384.211	0.228	10	40	GCCB	
[N-]=[N+]=NCCOCCNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	1777699030	NJPMWHWTBBYBDY-LBPRGKRZSA-N	386.368	0.827	10	40	GCCB	
C[C@@H]1CC=C[C@]2(O1)O[C@@H]1CC(=O)O[C@H]1[C@]1(O)C(=O)c3ccccc3C(=O)[C@]21O	245239483	JKAIEKBRNSNOJC-LFSSCNCHSA-N	386.356	0.303	10	40	GCCB	
COc1ccc(N2CCC(O)(CN3CCN(C(C)=O)C[C@@H](CO)C3)CC2)cc1	585285564	ZZVBVVKPKMACJY-SFHVURJKSA-N	391.512	0.799	10	40	GCCB	
COc1ccc(N2CCN(C(=O)CN3CCc4nc(C)[nH]c(=O)c4C3)CC2)cc1	12113717	RNTUROHIBYFDPC-UHFFFAOYSA-N	397.479	0.794	10	40	GCCB	
COc1cccc(N2C(=O)/C(=C\NN3CCN(C)CC3)C(O)=NC2=S)c1	38165991	XUTPGEBKNLUDOC-KAMYIIQDSA-N	375.454	0.919	10	40	GCCB	
O=C1N=C(S)N(c2cccc(Cl)c2)C(=O)/C1=C\NCCN1CCNCC1	102512989	MUPVLGUBNXLVDD-KAMYIIQDSA-N	393.900	0.878	10	40	GCCB	
CC(=C\c1ccccc1)/C=C1\C(=O)NC(=S)N1C=C1C(=O)NC(=O)NC1=O	5854941	IETVIDHQTGNLKO-OOHIBURESA-N	382.401	0.940	10	40	GCCB	
COc1ccc(N2C(=O)/C(=C\NN3CCN(C)CC3)C(O)=NC2=S)cc1	38177741	WXTFBORHOOPIKP-KAMYIIQDSA-N	375.454	0.919	10	40	GCCB	
O=C1NC(=O)N(c2ccccc2Cl)C(=O)/C1=C\NCCN1CCOCC1	20025399	OFTUJFJFJIENOZ-QXMHVHEDSA-N	378.816	0.729	10	40	GCCB	
O=C(CN1C(=O)/C(=C/c2ccco2)SC1=S)N1CCN(CCO)CC1	54360893	BRHGEDBNDOFYRC-RAXLEYEMSA-N	381.479	0.617	10	40	GCCB	
Nc1[nH]c(=O)[nH]c(=O)c1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1	18068967	OKFQVJIRGSPFQA-QZQOTICOSA-N	388.369	0.652	10	40	GCCB	
Cc1cccc(N2C(=O)/C(=C/NCCCN3CCOCC3)C(=O)NC2=S)c1	20292234	KIIOVSCIAHTRFG-DTQAZKPQSA-N	388.493	0.939	10	40	GCCB	
Cn1c(N)c(C(=O)CSc2nnc3c(n2)[nH]c2ccccc23)c(=O)n(C)c1=O	14076605	QCYUGVGYFMGEMF-UHFFFAOYSA-N	397.420	0.461	10	40	GCCB	
CN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)C(=O)NCc1ccc(N(C)C)cc1	40150056	HGCJEQIBNSELBB-CQSZACIVSA-N	382.486	0.197	10	40	GCCB	
CC(=C/c1ccccc1)/C=C1/C(=O)NC(=S)N1C=C1C(=O)NC(=O)NC1=O	33493148	IETVIDHQTGNLKO-VQHBBHOASA-N	382.401	0.940	10	40	GCCB	
CCN(CC)c1cc2c(cc1NC=C1C(=O)NC(=O)NC1=O)n(C)c(=O)n2C	408529976	IIEQBBRGYJWXHF-UHFFFAOYSA-N	386.412	0.385	10	40	GCCB	
O=C1NNC(=O)C12Cc1cc([N+](=O)[O-])ccc1N1CCN(c3ccccc3)C[C@@H]12	13606977	JKIBRGVUAHIKQF-QGZVFWFLSA-N	393.403	0.994	10	40	GCCB	
O=C(CCS(=O)(=O)C1CCCC1)NCc1ccc(N2CCNC(=O)C2)cc1	40134175	UYKYGYIKSBIQBE-UHFFFAOYSA-N	393.509	0.987	10	40	GCCB	
CN(C)c1ccc([C@H]2C(S(C)(=O)=O)=C(O)C(=O)N2CCNCCO)cc1	35323652	FGUUDMGSSWBEHS-AWEZNQCLSA-N	383.470	0.032	10	40	GCCB	
C[C@H]1CC=C[C@]2(O1)O[C@H]1CC(=O)O[C@@H]1[C@]1(O)C(=O)c3ccccc3C(=O)[C@]21O	5533353	JKAIEKBRNSNOJC-LQBMCUSCSA-N	386.356	0.303	10	40	GCCB	
Cc1c2c(cc(=O)n1N1CCOCC1)N[N@@H+](c1nc3ccccc3s1)C2=O	669637760	WUKFZNWYWGZKRP-UHFFFAOYSA-O	384.441	0.432	10	40	GCCB	
O=C1NC(=O)N(C2CCCCCC2)C(=O)/C1=C\NCCCN1CCOCC1	20502429	RYQQQIAKBTWRFA-PEZBUJJGSA-N	378.473	0.983	10	40	GCCB	
CN(Cc1ccc(N(C)C)cc1)C(=O)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1	32826614	HCNUQBMBJQTIDS-RDJZCZTQSA-N	393.509	0.747	10	40	GCCB	
NCCc1ccc(O)c(CN2C[C@H](O)[C@@H](n3c(O)nc(=O)c4ccccc43)C2)c1	257290911	QEUGAYHCRNDICP-HKUYNNGSSA-N	396.447	0.727	10	40	GCCB	
COc1ccc(CN2C(=O)NC(=O)/C(=C/NCCN3CCOCC3)C2=O)cc1	20024896	WMXSWHJZHRPUFD-VBKFSLOCSA-N	388.424	0.079	10	40	GCCB	
[N-]=[N+]=CC(=O)CNC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	8619771	GXTIBNUMZNOKKN-KRWDZBQOSA-N	376.372	0.880	10	40	GCCB	
COc1cccc(N2C(=O)NC(=O)/C(=C\NCCCN3CCOCC3)C2=O)c1	20329758	HLOWCPRAJKBMOG-DTQAZKPQSA-N	388.424	0.474	10	40	GCCB	
O=C1NC(=O)C(=CN2C(=O)/C(=C\c3ccc(O)cc3)SC2=S)C(=O)N1	17223589	ROSDZFDGNGNCGS-BJMVGYQFSA-N	375.387	0.843	10	40	GCCB	
O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C/NCCN1CCOCC1	20025766	VWDFXQYFRFXFQG-SDNWHVSQSA-N	378.429	0.379	10	40	GCCB	
O=C1NC(=S)NC(=O)C1=Cc1cn(CC(=O)N2CCOCC2)c2ccccc12	4711430	KBTGAPZDEKBCQW-UHFFFAOYSA-N	398.444	0.414	10	40	GCCB	
CN1CCN(c2ccc([N+](=O)[O-])cc2C=C2C(=O)N(C)C(=O)N(C)C2=O)CC1	59387157	UDSUQTDGWARAOY-UHFFFAOYSA-N	387.396	0.780	10	40	GCCB	
CCCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCN(C)CC1	22594134	SVVHOZROILAELG-GOSISDBHSA-N	375.517	0.684	10	40	GCCB	
C=C/C=c1\c(=C/C)c(O)c(C2=NNC(=O)/C2=C\Nc2ccncc2)c(=O)n1C	100353841	QGZWFQLFVMXZOT-MZXVRJSKSA-N	377.404	0.083	10	40	GCCB	
O=C1NC(=O)N(CCC2=CCCCC2)C(=O)/C1=C\NCCN1CCNCC1	101080222	ISKABIHTLJODFW-PEZBUJJGSA-N	375.473	0.334	10	40	GCCB	
O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/N[C@H]1C=CS(=O)(=O)C1	20592017	RPSWWIZJOIEFGG-QVIVLVACSA-N	381.797	0.707	10	40	GCCB	
O=C1N=C(S)N(c2ccccc2F)C(=O)/C1=C\NCCN1CCOCC1	102498420	OZBHXPWVHRHXMT-QXMHVHEDSA-N	378.429	0.790	10	40	GCCB	
C[C@H](NC(=O)Cn1cnc2c(cnn2C)c1=O)c1ccc(N2CCOCC2)cc1	48374384	FVBGCRQWIUHBBB-AWEZNQCLSA-N	396.451	0.844	10	40	GCCB	
NC(=O)COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1Br	409219886	WGGMDBYKODMSPD-UHFFFAOYSA-N	384.211	0.228	10	40	GCCB	
O=C1NC(=O)C(=Cc2cn(CC(=O)N3CCOCC3)c3ccccc23)C(=O)N1	9111540	ABPFTXFSLCMJCH-UHFFFAOYSA-N	382.376	0.250	10	40	GCCB	
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/NCCN1CCOCC1	19608041	OETFHNANJWSMHS-SDNWHVSQSA-N	394.884	0.893	10	40	GCCB	
COc1ccc(N2C(=O)NC(=O)/C(=C\N[C@H]3C=CS(=O)(=O)C3)C2=O)cc1	20622501	SHLKIIIUKLAPKY-XNFYSYIQSA-N	377.378	0.062	10	40	GCCB	
CCNC(=O)NC(=O)CN(CC(=O)NC(=O)NCC)c1ccc(OC)cc1	36392635	CZTIDWAVHYSDBL-UHFFFAOYSA-N	379.417	0.193	10	40	GCCB	
COc1ccc(N2CCN(C(=O)C3CN(C(=O)c4cnccn4)C3)CC2)cc1	70841474	DSMPAKSLWLZKBW-UHFFFAOYSA-N	381.436	0.906	10	40	GCCB	
COc1cc(C=C2C(=O)NC(=O)NC2=O)c(Br)cc1OCC(N)=O	2748130	BSXAPKHLZQYKBY-UHFFFAOYSA-N	398.169	0.071	10	40	GCCB	
COC(=O)CN1C(=O)N/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1=O	408548395	HPRNZQGDFILVPL-XYOKQWHBSA-N	390.352	0.497	10	40	GCCB	
O=C(c1cccnc1)N1C[C@@H]2C[C@@H](O)CN2C2(CN(Cc3ccccc3O)C2)C1	514289510	MXYNAOOWISQNKZ-RBUKOAKNSA-N	394.475	0.933	10	40	GCCB	biogenic,in-vitro
CN(C)c1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(N(C)C)cc3)[nH]c2=O)cc1	5319358	YBDCSKNFSXQMSN-AXPXABNXSA-N	376.460	0.853	10	40	GCCB	
CC(C)OC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)NC1=O	5825597	CKDZRCMOEXRERP-OAHLLOKOSA-N	384.392	0.870	10	40	GCCB	biogenic
CN1CCN(c2cc3[nH]c(O)nc3cc2N/C=C2\C(=O)NC(=O)N(C)C2=O)CC1	408528277	FQWVRHOPYHCEJI-MDZDMXLPSA-N	399.411	0.024	10	40	GCCB	
C[C@H]1CC=C[C@]2(O1)O[C@H]1CC(=O)O[C@H]1[C@]1(O)C(=O)c3ccccc3C(=O)[C@]21O	5533356	JKAIEKBRNSNOJC-AYVUCWBKSA-N	386.356	0.303	10	40	GCCB	
COc1ccc(CCN2C(=O)/C(=C\NN3CCN(C)CC3)C(=O)N=C2O)cc1	17208528	MNNQEFZGMUSUMI-SSZFMOIBSA-N	387.440	0.156	10	40	GCCB	
Cn1c(=O)n(C)c2cc(NC=C3C(=O)NC(=O)NC3=O)c(Br)cc21	408536051	VLPPLHPSRFXNDF-UHFFFAOYSA-N	394.185	0.301	10	40	GCCB	
O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/NCCN1CCOCC1	20024565	UETYHQAMSQMPDI-SDNWHVSQSA-N	378.816	0.729	10	40	GCCB	
CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1OC	979834	HHTQMLUKQWDRDY-YRNVUSSQSA-N	378.406	0.894	10	40	GCCB	
Cn1c(=O)n(C)c2cc(N3CCCC3)c(NC=C3C(=O)NC(=O)NC3=O)cc21	408527038	DRXIISMIFBVVNM-UHFFFAOYSA-N	384.396	0.139	10	40	GCCB	
CCCN1C(=O)/C(=C\Nc2ccc(S(=O)(=O)N(C)C)cc2)C(=O)NC1=S	102908543	QSEIEIKFFGXYJC-RAXLEYEMSA-N	396.494	0.886	10	40	GCCB	
O=C1NC(=S)N(CCc2ccccc2)C(=O)/C1=C/N[C@@H]1C=CS(=O)(=O)C1	20591790	RCSRRGQMSLXJFW-PCRWRXJSSA-N	391.474	0.257	10	40	GCCB	
O=C1NC(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/NCCN1CCOCC1	19994688	GAFZXHCAXCVODJ-SDNWHVSQSA-N	394.884	0.893	10	40	GCCB	
O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C/NCCCN1CCOCC1	20291392	WCMNEHCAAOLTKM-NTCAYCPXSA-N	392.456	0.769	10	40	GCCB	
O=C1N=C(S)N(CCc2ccccc2)C(=O)/C1=C\N[C@@H]1C=CS(=O)(=O)C1	102717475	RCSRRGQMSLXJFW-JFBXQDQPSA-N	391.474	0.668	10	40	GCCB	
COc1ccc(OC)c(N2C(=O)/C(=C/NCCN(C)C)C(=O)NC2=S)c1	2306813	YODIXGDPJIREOO-ZRDIBKRKSA-N	378.454	0.487	10	40	GCCB	
CN(C)c1ccc(CN[C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)NC4CC4)N3C2)cc1	22936907	AFCSBXMWRPAKAB-SXLOBPIMSA-N	399.539	0.842	10	40	GCCB	biogenic,in-vitro
CN1CCN(N/C=C2/C(=O)N=C(O)N(CCc3ccc(F)cc3)C2=O)CC1	2594131	SNKQLJNPEYLMSE-QINSGFPZSA-N	375.404	0.287	10	40	GCCB	
NC(=O)C[C@@H](NC(=O)CN1C(=O)/C(=C/c2ccccc2)SC1=S)C(=O)O	5374866	CWDWVLKCCPYESG-CHPNCVJKSA-N	393.446	0.333	10	40	GCCB	
COc1ccc(CN2C(=O)NC(=O)/C(=C\NCCN3CCOCC3)C2=O)cc1	100793796	WMXSWHJZHRPUFD-FOWTUZBSSA-N	388.424	0.079	10	40	GCCB	
CN(C)c1ccc(/C=c2\[nH]c(=O)/c(=C\c3ccc(N(C)C)cc3)[nH]c2=O)cc1	1602317	YBDCSKNFSXQMSN-LRVMPXQBSA-N	376.460	0.853	10	40	GCCB	
CC(C)CNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CCOCC1	22734145	AQGYSZCVZGXIEJ-IBGZPJMESA-N	388.512	0.941	10	40	GCCB	
NC(=O)COc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)c1	409218887	IIAOBDDDTXKRDE-DHDCSXOGSA-N	381.344	0.923	10	40	GCCB	
CO[C@H]1C=C[C@](CNC(=O)c2cc3c(=O)n4ccccc4nc3n2C)(OC)O1	4586717	YGNLNMKHYXKLAN-BEFAXECRSA-N	384.392	0.818	10	40	GCCB	
COc1ccc(N2CCC(O)(CN3CCN(C(C)=O)C[C@H](CO)C3)CC2)cc1	585285563	ZZVBVVKPKMACJY-GOSISDBHSA-N	391.512	0.799	10	40	GCCB	
CCOC(=O)C1=NN(c2ccccc2)C(=O)/C1=C\N1C(=O)CC(=O)NC1=S	16958476	UPIXJIBLNSDXMQ-LUAWRHEFSA-N	386.389	0.470	10	40	GCCB	
COc1cccc(N2C(=O)/C(=C\NCCN3CCNCC3)C(=O)N=C2S)c1	102689184	FWVFUUBTYBQVSY-QINSGFPZSA-N	389.481	0.233	10	40	GCCB	
COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)N1CCCC1	4649352	AWXYNNZTHHZIMC-UHFFFAOYSA-N	389.433	0.611	10	40	GCCB	
CN(C)S(=O)(=O)c1ccc2c(c1)N(C(=O)c1c[nH]nc1[C@H]1CCNC1)CC2	662461696	DQAUPLALZTWOSM-ZDUSSCGKSA-N	389.481	0.940	10	40	GCCB	
COc1ccccc1N1C(=O)/C(=C\NN2CCN(C)CC2)C(O)=NC1=S	38168703	BDTSOQUCRFSVQV-QXMHVHEDSA-N	375.454	0.919	10	40	GCCB	
COCCCN1C(=O)NC(=O)/C(=C\NCc2noc(-c3ccccc3)n2)C1=O	20623903	VBRSZTKFDIHOHM-JLHYYAGUSA-N	385.380	0.825	10	40	GCCB	
COc1ccc(N2CCN(CC(=O)Nc3cn(C)nc3C)[C@@H](C(N)=O)C2)cc1	257330086	XMSHIILOWMSCBN-QGZVFWFLSA-N	386.456	0.352	10	40	GCCB	
O=C(CN1C(=O)/C(=C\c2ccco2)SC1=S)N[C@H]1C=CS(=O)(=O)C1	33545561	WZVLYGXINJLOPA-CAXXOGMASA-N	384.460	0.908	10	40	GCCB	
CCOc1ccc(N2C(=O)N=C(O)/C(=C/NCCN3CCNCC3)C2=O)cc1	102530926	NNGDVPPVNJXULQ-SSZFMOIBSA-N	387.440	0.887	10	40	GCCB	
CCCN1C(=O)/C(=C\N[C@@H](Cc2ccccc2)C(=O)OC)C(=O)NC1=S	6907428	BVGHSHAFKGGJGZ-FZDNWWAKSA-N	375.450	0.898	10	40	GCCB	
COc1ccc(N2C(=O)/C(=C\NCCN3CCOCC3)C(=O)N=C2S)cc1	103098356	UODXZOINWMBHFD-QINSGFPZSA-N	390.465	0.660	10	40	GCCB	
O=C1NC(=O)C(=CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)N1	3025846	VVINTTGNGCYWKI-UHFFFAOYSA-N	393.406	0.606	10	40	GCCB	
COc1ccc(N2C(=O)/C(=C/NN3CCN(C)CC3)C(O)=NC2=S)cc1	20330782	WXTFBORHOOPIKP-SDNWHVSQSA-N	375.454	0.919	10	40	GCCB	
C[C@@H](NC(=O)Cn1cnc2c(cnn2C)c1=O)c1ccc(N2CCOCC2)cc1	48374385	FVBGCRQWIUHBBB-CQSZACIVSA-N	396.451	0.844	10	40	GCCB	
COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC(=O)OC(C)C	408602403	NHYNDNRMNRVDOJ-UHFFFAOYSA-N	378.406	0.940	10	40	GCCB	
COC(=O)c1c(OS(=O)(=O)O)cccc1C(=O)c1cc(CO)cc(O)c1O	514288145	RGVUQBHTRXQBEQ-UHFFFAOYSA-N	398.345	0.789	10	40	GCCB	biogenic,in-vitro
O=C1N=C(S)N(CCC2=CCCCC2)C(=O)/C1=C\NCCN1CCNCC1	103115574	XULDDNPPRYIACO-PEZBUJJGSA-N	391.541	0.910	10	40	GCCB	
CN1C(=O)/C(=C\c2ccc(C(=O)N[C@@H](CC(N)=O)C(=O)O)cc2)SC1=S	5552867	VBOSHYRUGKBCTF-OTXQMUPVSA-N	393.446	0.576	10	40	GCCB	
CN1CCN(c2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)cc2[N+](=O)[O-])CC1	4182393	LEZKPUQCKQHUGY-UHFFFAOYSA-N	387.396	0.780	10	40	GCCB	
CN(C)c1ccc(/C=c2/[nH]c(=O)/c(=C\c3ccc(N(C)C)cc3)[nH]c2=O)cc1	5542184	YBDCSKNFSXQMSN-IWGRKNQJSA-N	376.460	0.853	10	40	GCCB	
COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Br)c1OCC(=O)O	113832578	NIINQIBJUVMKGI-UHFFFAOYSA-N	399.153	0.671	10	40	GCCB	
CN1C(=O)C(=CNc2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)C(=O)N(C)C1=O	408530058	KXMMLPXSCQYGCH-UHFFFAOYSA-N	388.340	0.131	10	40	GCCB	
CC(C)CNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCN(C)CC1	22594339	ZQLTUUXLWYIQCI-LJQANCHMSA-N	389.544	0.930	10	40	GCCB	
CN(Cc1ccc(N(C)C)cc1)C(=O)[C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1	32826611	HCNUQBMBJQTIDS-NVXWUHKLSA-N	393.509	0.747	10	40	GCCB	
COCCCN1C(=O)NC(=O)/C(=C\NCc2nc(-c3ccccc3)no2)C1=O	20622342	HMTSIZRUPFRZKM-JLHYYAGUSA-N	385.380	0.825	10	40	GCCB	
COCCNC(=O)Cn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21	2315172	PUANXCGWMHHZAQ-UHFFFAOYSA-N	398.419	0.838	10	40	GCCB	
CC(C)OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)NC1=O	5825600	CKDZRCMOEXRERP-HNNXBMFYSA-N	384.392	0.870	10	40	GCCB	biogenic
CC1(C)[C@@H](O)CC[C@]2(C)c3c(O)c(O)c(C(CO)CO)c(O)c3C(=O)C(=O)[C@@H]12	68601972	KTJXBZLBUASASE-VTXLXBFVSA-N	394.420	0.692	10	40	GCCB	biogenic
COc1ccc(N2CCN(C(=O)CN3CCN(c4ncccn4)CC3)CC2)cc1	12534796	CBDBCXRZQMVJNT-UHFFFAOYSA-N	396.495	0.956	10	40	GCCB	
Nc1nonc1/N=N/N(CC(=O)Nc1cccc([N+](=O)[O-])c1)c1nonc1N	8826607	MEJFRHMJQJEIPC-LTGZKZEYSA-N	389.292	0.669	10	40	GCCB	
CCN1C(=O)C(=CNNS(=O)(=O)c2ccc(C)cc2)C(=O)N(CC)C1=S	8484619	NDJVJTGROHHWGH-UHFFFAOYSA-N	396.494	0.657	10	40	GCCB	
Cc1cc(=O)oc2c(CN3CCN(S(=O)(=O)N(C)C)CC3)c(O)ccc12	79479864	LFRWBTLRSMKXDB-UHFFFAOYSA-N	381.454	0.731	10	40	GCCB	biogenic
COc1ccc([C@@H](CC(=O)O)NC=C2C(=O)N(C)C(=O)N(C)C2=O)cc1OC	20624071	VKYWPJXQMMUNLE-GFCCVEGCSA-N	391.380	0.744	10	40	GCCB	
Nc1c(S(=O)(=O)O)ccc2c1C(=O)c1ccc(S(=O)(=O)O)cc1C2=O	4044212	CGRNCNOQLQMUGN-UHFFFAOYSA-N	383.359	0.538	10	40	GCCB	
COc1ccc(N2C(=O)NC(=O)/C(=C/NCCCN3CCOCC3)C2=O)cc1	20331850	LHVZLMIPLHAVEI-SSZFMOIBSA-N	388.424	0.474	10	40	GCCB	
NC(=O)COc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(O)cc2)C1=O	1105926	AJIGBDBZUSDCIO-NTEUORMPSA-N	381.344	0.923	10	40	GCCB	
CN(Cc1ccc(N2CCOCC2)cc1)C(=O)Cn1cnc2c(cnn2C)c1=O	10308333	ARMJYTXZWKGRFG-UHFFFAOYSA-N	396.451	0.625	10	40	GCCB	
COc1ccccc1N1C(=O)/C(=C\NCCN2CCOCC2)C(=O)N=C1S	102520090	ZCCOHQBNEOLNAA-SEYXRHQNSA-N	390.465	0.660	10	40	GCCB	
COc1ccc(N2CCN(CN3C(=O)NC4(CCN(C)CC4)C3=O)CC2)cc1	23652239	PZPNNXOAXAELAS-UHFFFAOYSA-N	387.484	0.791	10	40	GCCB	
CCOC(=O)N1CCN(C(=O)CN(CC(=O)O)c2ccc(OC)cc2)CC1	34926537	FVMNLZZJTNOWGN-UHFFFAOYSA-N	379.413	0.887	10	40	GCCB	
CN1C(=O)/C(=C\c2ccc(C(=O)N[C@H](CC(N)=O)C(=O)O)cc2)SC1=S	5552871	VBOSHYRUGKBCTF-VUUNSECVSA-N	393.446	0.576	10	40	GCCB	
C/C(=C(/[O])C(=[N+]=[N-])C(=O)OCc1ccc([N+](=O)[O-])cc1)[C@H]1NC(=O)[C@@H]1[C@@H](C)O	1560407653	JRCVSQKTDHCLDO-OASPWFOLSA-N	389.344	0.509	10	40	GCCB	
O=C1N=C(O)/C(=C/N[C@@H]2C=CS(=O)(=O)C2)C(=O)N1CCc1ccccc1	102694277	IBNUFWRZDMAMBP-JFBXQDQPSA-N	375.406	0.932	10	40	GCCB	
Cc1cc(N2C(=O)NC(=O)/C(=C\NCC(=O)O)C2=O)ccc1Br	408535880	UJOXIXYXPQRDIJ-WEVVVXLNSA-N	382.170	0.898	10	40	GCCB	
O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C/NCCN1CCOCC1	20332966	XEZCKLOUAASXMC-RVDMUPIBSA-N	376.388	0.210	10	40	GCCB	
COc1cccc(N2C(=O)/C(=C\NCCN3CCOCC3)C(=O)N=C2S)c1	102707219	WPCXJOPPTMHYNL-QINSGFPZSA-N	390.465	0.660	10	40	GCCB	
COc1ccc(N2CCC(O)(CN3C[C@@H]4OCC(=O)N(C)[C@H]4C3)CC2)cc1	585282295	CZCAKMYLDIVVEO-ROUUACIJSA-N	375.469	0.568	10	40	GCCB	
CC(=O)NN1C(=O)/C(=C2\SC(=S)N(NC(C)=O)C2=O)SC1=S	8870054	OFSJWETYUDSFHQ-AATRIKPKSA-N	376.466	0.021	10	40	GCCB	
CN(Cc1ccc(N2CCOCC2)cc1)Cn1cnc2c(=O)n(C)c(=O)n(C)c21	12555542	NWRXNQHXWLIOND-UHFFFAOYSA-N	398.467	0.360	10	40	GCCB	
O=C(O)[C@@H](Cc1ccc(O)c(O)c1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	16429281	SDGYBOWRULNCMT-GFCCVEGCSA-N	382.350	0.980	10	40	GCCB	
NC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1	409225680	NOGYULQMDZUZAH-OQLLNIDSSA-N	381.344	0.923	10	40	GCCB	
Cc1c2c(cc(=O)n1N1CCN(C)CC1)N[N@@H+](c1nc3ccccc3s1)C2=O	669637759	VNOKSMRTQHKADD-UHFFFAOYSA-O	397.484	0.347	10	40	GCCB	
NC(=O)C(=CN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S)C(N)=O	8665204	OOTRZDSJWSMFHL-YHYXMXQVSA-N	378.391	0.651	10	40	GCCB	
O=C(O)COc1ccc(Br)cc1C=C1C(=O)NC(=S)NC1=O	2751876	KNULLPDEDJBSLA-UHFFFAOYSA-N	385.195	0.827	10	40	GCCB	
O=C1NC(=O)C(=Cc2ccc(CNS(=O)(=O)c3ccccc3)o2)C(=O)N1	409185774	PWMWHDZQAIXMPS-UHFFFAOYSA-N	375.362	0.508	10	40	GCCB	
C[C@@H]1CC=C[C@@]2(O[C@H]3CC(=O)O[C@H]3[C@]3(O)C(=O)c4ccccc4C(=O)[C@]23O)O1	5515784	JKAIEKBRNSNOJC-AENSEXJCSA-N	386.356	0.303	10	40	GCCB	
CC(C)C(=O)N1C[C@@H]2COCCN2C2(CN(Cc3ccc(O)c(O)c3)C2)C1	604382002	YJOAWBBANZQGOZ-MRXNPFEDSA-N	375.469	0.851	10	40	GCCB	biogenic,in-vitro
COc1ccc(N2C(=O)NC(=O)/C(=C\N[C@@H]3C=CS(=O)(=O)C3)C2=O)cc1	20622504	SHLKIIIUKLAPKY-SEEODLKFSA-N	377.378	0.062	10	40	GCCB	
NS(=O)(=O)c1ccc(N/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1	6196340	IMIKHMMGDHQERO-UVTDQMKNSA-N	386.389	0.913	10	40	GCCB	
CN(C)c1ccc([C@H]2NC(=O)NC3=C2C(=O)N(CCN2CCOCC2)C3)cc1	35590303	CCFWNWVBYAAMKX-GOSISDBHSA-N	385.468	0.535	10	40	GCCB	
NC(=O)C(=CN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)SC1=S)C(N)=O	1637352	OOTRZDSJWSMFHL-BJMVGYQFSA-N	378.391	0.651	10	40	GCCB	
O=C(O)COc1ccc(/C=C2\SC(N3CCN(CCO)CC3)=NC2=O)cc1	36617537	IVGVJWBYWGQTLU-PTNGSMBKSA-N	391.449	0.730	10	40	GCCB	
CN1C(=O)NC(=O)/C(=C\c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)C1=O	4953883	CTJITJNPXOSLCL-XYOKQWHBSA-N	375.362	0.686	10	40	GCCB	
CCOc1ccc(N2C(=O)NC(=O)/C(=C\NCCN3CCNCC3)C2=O)cc1	20025272	NNGDVPPVNJXULQ-DTQAZKPQSA-N	387.440	0.047	10	40	GCCB	
O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/N[C@@H]1C=CS(=O)(=O)C1	20592019	RPSWWIZJOIEFGG-CEXMDJMXSA-N	381.797	0.707	10	40	GCCB	
CCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CCN(C)CC1	22735230	AWZPCALNFCHPMQ-LJQANCHMSA-N	387.528	0.610	10	40	GCCB	
O=C(CN1C(=O)/C(=C/c2ccco2)SC1=S)N[C@@H]1CCS(=O)(=O)C1	5347883	IAGXHNYRCPLJRS-NJQKBMNKSA-N	386.476	0.784	10	40	GCCB	
CC(C)c1ccc(N2C(=O)NC(=O)/C(=C/NCCN3CCNCC3)C2=O)cc1	19361848	JLELGKPCWKZNQF-LGMDPLHJSA-N	385.468	0.772	10	40	GCCB	
O=C1NC(=O)N(CCc2ccccc2)C(=O)/C1=C/N[C@@H]1C=CS(=O)(=O)C1	20622911	IBNUFWRZDMAMBP-PCRWRXJSSA-N	375.406	0.092	10	40	GCCB	
O=C1NC(=S)N(CCC2=CCCCC2)C(=O)/C1=C/NCCN1CCOCC1	19360290	ZRFBSQXZIQJYOP-JQIJEIRASA-N	392.525	0.926	10	40	GCCB	
O=C1NC(=O)N(Cc2ccc(F)cc2)C(=O)/C1=C/NCCCN1CCOCC1	20267780	DTUULPZOSHUQNV-FOWTUZBSSA-N	390.415	0.600	10	40	GCCB	
CCOC(=O)C1=NN(c2ccccc2)C(=O)/C1=C/N1C(=O)CC(=O)NC1=S	104305309	UPIXJIBLNSDXMQ-PKNBQFBNSA-N	386.389	0.470	10	40	GCCB	
O=C(c1cccnc1)N1C[C@H]2C[C@@H](O)CN2C2(CN(Cc3ccccc3O)C2)C1	514289511	MXYNAOOWISQNKZ-RTBURBONSA-N	394.475	0.933	10	40	GCCB	biogenic,in-vitro
CC(=O)[C@@]1(/N=N/c2ccc(S(=O)(=O)N[C@@H]3NCCS3)cc2)CCOC1=O	104123328	WZWZVYXILFCLLI-IUTYPILCSA-N	398.466	0.943	10	40	GCCB	
O=C1N=C(S)N(Cc2ccc(F)cc2)C(=O)/C1=C\NCCN1CCOCC1	103121521	OLKDDINOJRORKB-PTNGSMBKSA-N	392.456	0.786	10	40	GCCB	
COC(=O)Cc1c(C)c2ccc(O)c(CN[C@@H]3CCS(=O)(=O)C3)c2oc1=O	13629786	YLMZSBSEKHUGML-LLVKDONJSA-N	395.433	0.799	10	40	GCCB	
Nc1nonc1/N=N/N(CC(=O)Nc1ccccc1[N+](=O)[O-])c1nonc1N	8442579	BXOWMAIFCUCILB-LTGZKZEYSA-N	389.292	0.669	10	40	GCCB	
CN(C)CCN(C)[C@@H]1[C@@H](O)[C@H](NCc2ccc(N(C)C)cc2)[C@H]2CO[C@@H]1O2	20463949	CTEOJWCPLNWAMV-LTFPLMDUSA-N	378.517	0.189	10	40	GCCB	biogenic,in-vitro
O=C(CN1C(=O)c2ccccc2S1(=O)=O)NC1=NN(c2ccccc2)C(=O)C1	4940611	BUFMBTDYMXFCHM-UHFFFAOYSA-N	398.400	0.698	10	40	GCCB	
CC1(C)[C@@H](O)CC[C@]2(C)c3c(O)c(O)c(C(CO)CO)c(O)c3C(=O)C(=O)[C@H]12	68601975	KTJXBZLBUASASE-JUVLLFOKSA-N	394.420	0.692	10	40	GCCB	biogenic
O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/NCCN1CCOCC1	19949215	OZBHXPWVHRHXMT-VAWYXSNFSA-N	378.429	0.379	10	40	GCCB	
CNCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC)cc1C2=O	5765882	QOYOBSQVKHEJLZ-UHFFFAOYSA-N	380.404	0.778	10	40	GCCB	
COc1ccc2ccc(O)c(CN3CCN(C(=O)Cn4cnnn4)CC3)c2c1	95464576	DSIYDYWXSXSFOF-UHFFFAOYSA-N	382.424	0.885	10	40	GCCB	
COc1ccc(CN2C(=O)N=C(O)/C(=C/N[C@H]3C=CS(=O)(=O)C3)C2=O)cc1	102706871	OZJPVROGEVQSRO-QENILXLESA-N	391.405	0.898	10	40	GCCB	
Cc1c(NC=C2C(=O)N(C)C(=S)N(C)C2=O)c(=O)n(-c2ccccc2)n1C	5721397	WEMFTEMRWGYPFN-UHFFFAOYSA-N	385.449	0.996	10	40	GCCB	
O=S(=O)(NC[C@H]1OC[C@@H](NCc2ccccc2O)[C@@H]1O)c1ccccc1	77264642	UVMVATIAXPPYOR-NXHRZFHOSA-N	378.450	0.589	10	40	GCCB	biogenic,in-vitro
CNC(=O)[C@]1(C)CN(CC2(O)CCN(c3ccc(OC)cc3)CC2)CCO1	585286455	PDUOFIWNVYZJRC-IBGZPJMESA-N	377.485	0.863	10	40	GCCB	
CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCC(N)=O	408963736	OVHSFRPEIMVSTH-UHFFFAOYSA-N	377.422	0.548	10	40	GCCB	
Cc1cccc(C(=O)NCC(=O)NCc2ccc(N3CCNC(=O)C3)cc2)c1	31421520	VHPYHFVDGJBDGV-UHFFFAOYSA-N	380.448	0.977	10	40	GCCB	
COC(=O)Cc1c(C)c2ccc(O)c(CNCCN3CCOCC3)c2oc1=O	20649770	GYQXFSRYGTVUEH-UHFFFAOYSA-N	390.436	0.944	10	40	GCCB	
COc1ccc(N2C(=O)/C(=C\NCCN3CCNCC3)C(=O)N=C2S)cc1	102696844	TUNHDOGNWRSZRQ-QINSGFPZSA-N	389.481	0.233	10	40	GCCB	
CC(C)CNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCN(C)CC1	22594334	ZQLTUUXLWYIQCI-IBGZPJMESA-N	389.544	0.930	10	40	GCCB	
O=C(COC(=O)c1ccc2c(c1)OCO2)NCCN1C(=O)CSC1=S	3508006	KRVYYNVYNLALBJ-UHFFFAOYSA-N	382.419	0.549	10	40	GCCB	
O=C1NC(=O)N(c2ccccc2Cl)C(=O)/C1=C\NCCN1CCNCC1	20023775	JAIVBWCFXHQVOQ-QXMHVHEDSA-N	377.832	0.302	10	40	GCCB	
O=C1N=C(S)N(c2ccccc2F)C(=O)/C1=C\NCCN1CCNCC1	102502555	GQYUIXPJLUYVRG-QXMHVHEDSA-N	377.445	0.363	10	40	GCCB	
CC(C)NC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCN(C)CC1	22594314	QWYUKIXMYLTHLQ-SFHVURJKSA-N	375.517	0.682	10	40	GCCB	
CC1=NN(c2ccc(Br)cc2C)C(=O)/C1=C\NC(CO)(CO)CO	408536932	YHYHYVFNRHCSIC-MLPAPPSSSA-N	398.257	0.669	10	40	GCCB	
Cc1nc(S(=O)(=O)NCC(=O)NCc2ccc(N3CCCC3)cc2)cn1C	58264800	JTKCYNRJKALBFF-UHFFFAOYSA-N	391.497	0.923	10	40	GCCB	
[N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCC(=O)O	79016610	KQYQHDQBMAJDRL-UHFFFAOYSA-N	379.410	0.871	10	40	GCCB	in-vitro
COc1ccc(N2CCN(CC(=O)Nc3cn(C)nc3C)[C@H](C(N)=O)C2)cc1	257330085	XMSHIILOWMSCBN-KRWDZBQOSA-N	386.456	0.352	10	40	GCCB	
COc1ccc(N2CCN(CC(=O)Nc3c(C)n[nH]c3C)[C@H](C(N)=O)C2)cc1	257209319	BPXCOZNPLSVXCO-INIZCTEOSA-N	386.456	0.650	10	40	GCCB	
O=C1NC(=S)N(CCC2=CCCCC2)C(=O)/C1=C/NCCN1CCNCC1	20267589	XULDDNPPRYIACO-JQIJEIRASA-N	391.541	0.499	10	40	GCCB	
CCS(=O)(=O)N1CCN(C2=NC(=O)/C(=C/c3cnn(C)c3C)S2)CC1	71784915	FPYWKZCIJBCQNO-LCYFTJDESA-N	383.499	0.666	10	40	GCCB	
O=C1NC(=S)NC(=O)C1=CNc1ccc(S(=O)(=O)N2CCCCC2)cc1	6382868	CRBSPTSLPQZADF-UHFFFAOYSA-N	394.478	0.688	10	40	GCCB	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)N(C)C(=O)N(C)C1=O	6174352	GZNLQDGMVPZDFM-HNNXBMFYSA-N	384.392	0.776	10	40	GCCB	biogenic
CC(=O)[C@]1(/N=N/c2ccc(S(=O)(=O)N[C@@H]3NCCS3)cc2)CCOC1=O	104123321	WZWZVYXILFCLLI-DXNFXHBHSA-N	398.466	0.943	10	40	GCCB	
O=C(O)[C@H](Cc1ccc(O)c(O)c1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	16429284	SDGYBOWRULNCMT-LBPRGKRZSA-N	382.350	0.980	10	40	GCCB	
COC(=O)c1sc(NC=C2C(=O)NC(=S)NC2=O)c(C(=O)OC)c1C	28976144	IVMPOKUOEFULJP-UHFFFAOYSA-N	383.407	0.456	10	40	GCCB	
Cn1c(SCC(=O)NCCN2C(=O)CSC2=S)nnc1C(F)(F)F	6946248	DCUVYOMTFUVWCB-UHFFFAOYSA-N	399.445	0.903	10	40	GCCB	
Cc1ccc(S(=O)(=O)NC[C@H]2OC[C@@H](NCc3ccccc3O)[C@@H]2O)cc1	77264779	BDGDDLGVNLEKOY-QRQLOZEOSA-N	392.477	0.897	10	40	GCCB	biogenic,in-vitro
CCN(Cc1ccc(N(C)C)cc1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	14099574	UPCVNUSTTLBXDR-UHFFFAOYSA-N	380.470	0.361	10	40	GCCB	
CCOc1ccccc1N1C(=O)NC(=O)/C(=C\NCCN2CCOCC2)C1=O	19994533	DWVANZYGZKKKMZ-BUHFOSPRSA-N	388.424	0.474	10	40	GCCB	
CN1C(=O)C(=Cc2ccc(OCC(=O)N3CCOCC3)cc2)C(=O)N(C)C1=O	4545616	DBZPXNLIQAXZTQ-UHFFFAOYSA-N	387.392	0.358	10	40	GCCB	
O=C1NC(=O)N(c2ccccc2Cl)C(=O)/C1=C/NCCN1CCNCC1	100789090	JAIVBWCFXHQVOQ-VAWYXSNFSA-N	377.832	0.302	10	40	GCCB	
O=C1NC(=S)N(c2ccccc2Cl)C(=O)/C1=C/NCCN1CCNCC1	19997494	GYLVPDHNYOEFHT-VAWYXSNFSA-N	393.900	0.466	10	40	GCCB	
COc1ccc(CN2C(=O)NC(=O)/C(=C\N[C@H]3C=CS(=O)(=O)C3)C2=O)cc1	20624005	OZJPVROGEVQSRO-ACLQVGRQSA-N	391.405	0.058	10	40	GCCB	
CC(C)NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CCN(C)CC1	22734462	RTWQSQPKVCCYPD-IBGZPJMESA-N	387.528	0.608	10	40	GCCB	
CN1C(=O)C(=Cc2cn(S(=O)(=O)N(C)C)c3ccccc23)C(=O)N(C)C1=O	13688365	CONYFHBWOVAFSJ-UHFFFAOYSA-N	390.421	0.730	10	40	GCCB	
COc1ccccc1N1C(=O)/C(=C/NCCN2CCOCC2)C(=O)NC1=S	19995053	ZCCOHQBNEOLNAA-OUKQBFOZSA-N	390.465	0.249	10	40	GCCB	
CNS(=O)(=O)c1cc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)n(C)c1	8747095	COZFMEHKDOWAIF-UHFFFAOYSA-N	392.481	0.904	10	40	GCCB	
CN(Cc1ccc(N(C)C)cc1)C(=O)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1	32826608	HCNUQBMBJQTIDS-DOTOQJQBSA-N	393.509	0.747	10	40	GCCB	
O=C1N=C(S)N(c2ccccc2Cl)C(=O)/C1=C\NCCN1CCNCC1	103112920	GYLVPDHNYOEFHT-QXMHVHEDSA-N	393.900	0.878	10	40	GCCB	
O=C(CN1C(=O)/C(=C/c2ccco2)SC1=S)N[C@H]1CCS(=O)(=O)C1	5347884	IAGXHNYRCPLJRS-ISAHRAOESA-N	386.476	0.784	10	40	GCCB	
COc1ccc(N2CCN(C(=O)CNC3(CCO)CCOCC3)CC2)cc1	83947489	WVZPEGNWSXNSTN-UHFFFAOYSA-N	377.485	0.865	10	40	GCCB	
CN1C(=O)c2cccc3c(NC=C4C(=O)NC(=S)NC4=O)ccc(c23)C1=O	95470742	UIBSTXMUFGPAGJ-UHFFFAOYSA-N	380.385	0.892	10	40	GCCB	
COc1ccccc1N1C(=O)/C(=C\NCCN2CCNCC2)C(=O)N=C1S	103090906	JWLZBLDSDLDTQQ-SEYXRHQNSA-N	389.481	0.233	10	40	GCCB	
Nc1ccc(N([C@H]2CS(=O)(=O)C[C@H]2O)S(=O)(=O)c2ccccc2)cc1	575426067	LSUULOWOTQLJSS-JKSUJKDBSA-N	382.463	0.622	10	40	GCCB	
CCN1C(=O)NC(=O)/C(=C\c2cn(CC(=O)NCCOC)c3ccccc23)C1=O	2313349	ULOLOJVKGGZFFT-XNTDXEJSSA-N	398.419	0.886	10	40	GCCB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(N(C)C)cc2)c(=O)n1CC(=O)OC	18066863	BWHAWBIMSWHJRG-AXOLISODSA-N	390.461	0.321	10	40	GCCB	
CCCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CCN(C)CC1	22734237	GVJSLPOXJKLQGG-IBGZPJMESA-N	387.528	0.610	10	40	GCCB	
CCCN1C(=O)/C(=C\N[C@H](Cc2ccccc2)C(=O)OC)C(=O)NC1=S	6907430	BVGHSHAFKGGJGZ-YBEMTRGBSA-N	375.450	0.898	10	40	GCCB	
CN(C)CCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCCC1	5340688	QSLLXAPBZQBHOX-GOSISDBHSA-N	375.517	0.684	10	40	GCCB	
O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/NCCCN1CCOCC1	20267683	SUIAXLOCCQSZGP-OUKQBFOZSA-N	376.388	0.604	10	40	GCCB	
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/NCCN1CCOCC1	100765087	NWPZAVZVXHLPJS-SDNWHVSQSA-N	378.816	0.729	10	40	GCCB	
O=C(CN1C(=O)/C(=C\c2ccco2)SC1=S)N[C@H]1CCS(=O)(=O)C1	33585256	IAGXHNYRCPLJRS-CAXXOGMASA-N	386.476	0.784	10	40	GCCB	
NC(=O)C[C@H](NC(=O)CN1C(=O)/C(=C/c2ccccc2)SC1=S)C(=O)O	5374863	CWDWVLKCCPYESG-OYUORYAFSA-N	393.446	0.333	10	40	GCCB	
NS(=O)(=O)c1ccc(N/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1	103555849	XHGFIWXAYGDIGD-JYRVWZFOSA-N	390.377	0.501	10	40	GCCB	
O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C\NCCN1CCOCC1	19949770	GYBQVZGUACCGHY-SSZFMOIBSA-N	390.415	0.252	10	40	GCCB	
O=C1NC(=O)N(c2cccc3ccccc23)C(=O)/C1=C/NCCN1CCNCC1	20023318	SYGKQLBZKISGSF-SAPNQHFASA-N	393.447	0.801	10	40	GCCB	
Cc1cc(C)c(N2C(=O)NC(=O)/C(=C\NCCN3CCNCC3)C2=O)c(C)c1	19361062	DGMALRWVFADIOS-FOWTUZBSSA-N	385.468	0.573	10	40	GCCB	
COc1ccc(OC)c(N2C(=O)/C(=C/NCCCN(C)C)C(=O)NC2=S)c1	19948939	IHXGTJLQVVXZHA-ACCUITESSA-N	392.481	0.877	10	40	GCCB	
CN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)NCc1ccc(N(C)C)cc1	40150057	HGCJEQIBNSELBB-AWEZNQCLSA-N	382.486	0.197	10	40	GCCB	
O=C1NC(=O)N(C2CCCCCC2)C(=O)/C1=C/NCCCN1CCOCC1	86053398	RYQQQIAKBTWRFA-JQIJEIRASA-N	378.473	0.983	10	40	GCCB	
[N-]=[N+]=NCCOCCNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	1777699029	NJPMWHWTBBYBDY-GFCCVEGCSA-N	386.368	0.827	10	40	GCCB	
CCOc1ccccc1N1C(=O)NC(=O)/C(=C\NCCN2CCNCC2)C1=O	19997879	UTGGCNSXJXAZQA-BUHFOSPRSA-N	387.440	0.047	10	40	GCCB	
Cc1cc2nc(NC(=N)NC=C3C(=O)NC(=S)NC3=O)nc(C)c2cc1C	9329979	SLLLSWKOVHFZKG-UHFFFAOYSA-N	383.437	0.906	10	40	GCCB	
CCOC(=O)c1sc(NC=C2C(=O)NC(=S)NC2=O)c(C(=O)OC)c1C	40476916	SJAYVMRCNJBGBQ-UHFFFAOYSA-N	397.434	0.847	10	40	GCCB	
O=C1NC(=S)N(c2ccccc2Cl)C(=O)/C1=C/NCCN1CCOCC1	19998018	OSBMQVAITOGYOB-VAWYXSNFSA-N	394.884	0.893	10	40	GCCB	
NS(=O)(=O)c1ccc(-n2cccc2C=C2C(=O)NC(=S)NC2=O)cc1	2771463	KTUZOCRYMZWYQY-UHFFFAOYSA-N	376.419	0.039	10	40	GCCB	
Nc1nonc1/N=N/N(CC(=O)Nc1ccc([N+](=O)[O-])cc1)c1nonc1N	8826608	XJMJKGLJMBKMGY-LTGZKZEYSA-N	389.292	0.669	10	40	GCCB	
O=C1NC(=O)N(CCC2=CCCCC2)C(=O)/C1=C/NCCN1CCNCC1	22808810	ISKABIHTLJODFW-JQIJEIRASA-N	375.473	0.334	10	40	GCCB	
COc1ccc(CCN2C(=O)NC(=O)/C(=C\NCCCO)C2=O)cc1OC	6092035	MTPAVFDOSQFLJQ-ACCUITESSA-N	377.397	0.181	10	40	GCCB	
CN1C(=O)C(=CNc2ccc(C(=O)NCC(=O)O)cc2)C(=O)N(C)C1=S	9305499	HZYRMMKDKDSWPC-UHFFFAOYSA-N	376.394	0.012	10	40	GCCB	
COc1ccccc1N1C(=O)/C(=C/NN2CCN(C)CC2)C(O)=NC1=S	20292321	BDTSOQUCRFSVQV-VAWYXSNFSA-N	375.454	0.919	10	40	GCCB	
C[C@@H](O)[C@H]1C(=O)N[C@@H]1[C@@H](C)C(=O)C(=[N+]=[N-])C(=O)OCc1ccc([N+](=O)[O-])cc1	35635583	FDXUXRZSNNSUGD-NRMKKVEVSA-N	390.352	0.009	10	40	GCCB	
Cn1c(=O)n(C)c2cc(N3CCCCC3)c(NC=C3C(=O)NC(=O)NC3=O)cc21	408533333	RYAPOYFEWZNCDN-UHFFFAOYSA-N	398.423	0.529	10	40	GCCB	
C[C@@H]1CC=C[C@]2(O1)O[C@@H]1CC(=O)O[C@@H]1[C@]1(O)C(=O)c3ccccc3C(=O)[C@]21O	3843062	JKAIEKBRNSNOJC-QHMKFWNSSA-N	386.356	0.303	10	40	GCCB	biogenic
CCCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCN(C)CC1	22594130	SVVHOZROILAELG-SFHVURJKSA-N	375.517	0.684	10	40	GCCB	
CN1C(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)cc2)C(=O)NC1=S	409243919	YYPFKVWNZBFDDD-GXDHUFHOSA-N	389.433	0.181	10	40	GCCB	
O=C1CN(c2ccc(CN3CCN(C(=O)c4ccncc4)CC3)cc2)CCN1	97020240	PKSMXYZOWAWQFV-UHFFFAOYSA-N	379.464	0.976	10	40	GCCB	
CCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CCN(C)CC1	22735233	AWZPCALNFCHPMQ-IBGZPJMESA-N	387.528	0.610	10	40	GCCB	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)CC3	5734148	QHGFPRZWWKUHKF-OAQYLSRUSA-N	398.367	0.663	10	40	GCCB	biogenic,in-vitro
Cc1ccccc1N1C(=O)/C(=C/NCCCN2CCOCC2)C(=O)NC1=S	20292397	QJCZWJGKKQZQLM-FYWRMAATSA-N	388.493	0.939	10	40	GCCB	
CCOc1ccccc1N1C(=O)N=C(O)/C(=C/NCCN2CCNCC2)C1=O	103227635	UTGGCNSXJXAZQA-YPKPFQOOSA-N	387.440	0.887	10	40	GCCB	
CCOC(=O)c1cnn2c(O)cc(CN3CCN(C[C@H]4CCOC4)CC3)nc12	79020480	QZTZIMZERJAICC-CQSZACIVSA-N	389.456	0.766	10	40	GCCB	
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)N(C)C(=O)N(C)C1=O	6174353	GZNLQDGMVPZDFM-OAHLLOKOSA-N	384.392	0.776	10	40	GCCB	biogenic
O=C1NC(=O)C(CN2C(=O)/C(=C\c3cccc(O)c3)SC2=S)C(=O)N1	1637377	UAWVOAHBNQQEPO-BJMVGYQFSA-N	377.403	0.576	10	40	GCCB	
COc1ccc(N2C(=O)/C(=C/N[C@@H]3C=CS(=O)(=O)C3)C(=O)NC2=S)cc1	20624031	CXQAWUUYHIWDSL-SEEODLKFSA-N	393.446	0.227	10	40	GCCB	
CSCC[C@H]1NC(=S)N(Cc2ccc(N3CCNC(=O)C3)cc2)C1=O	30920958	KUPXTZMRRJOAKM-CQSZACIVSA-N	378.523	0.961	10	40	GCCB	
COc1ccc(N2CCN(CC(=O)Nc3c(C)n[nH]c3C)[C@@H](C(N)=O)C2)cc1	257209320	BPXCOZNPLSVXCO-MRXNPFEDSA-N	386.456	0.650	10	40	GCCB	
CCOc1ccc(N2C(=O)NC(=O)/C(=C/NCCN3CCOCC3)C2=O)cc1	19948887	ZRFVATDAZKJTTN-SSZFMOIBSA-N	388.424	0.474	10	40	GCCB	
CN(C)S(=O)(=O)c1ccc2c(c1)N(C(=O)c1c[nH]nc1[C@@H]1CCNC1)CC2	662461691	DQAUPLALZTWOSM-CYBMUJFWSA-N	389.481	0.940	10	40	GCCB	
O=C1N=C(S)N(c2ccc(F)cc2)C(=O)/C1=C\NCCN1CCOCC1	103111258	VWDFXQYFRFXFQG-KAMYIIQDSA-N	378.429	0.790	10	40	GCCB	
O=C1NC(=O)C(=CN2C(=O)/C(=C/c3ccc(O)cc3)SC2=S)C(=O)N1	1637591	ROSDZFDGNGNCGS-YHYXMXQVSA-N	375.387	0.843	10	40	GCCB	
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\NCCN1CCOCC1	19995088	NWPZAVZVXHLPJS-KAMYIIQDSA-N	378.816	0.729	10	40	GCCB	
O=C1NC(=O)N(c2ccccc2Cl)C(=O)/C1=C/NCCN1CCOCC1	100796593	OFTUJFJFJIENOZ-VAWYXSNFSA-N	378.816	0.729	10	40	GCCB	
CC(=O)Nc1nnc(S(=O)(=O)NCc2ccc(N3CCOCC3)cc2)s1	62027294	DNHNREGGBZLQCM-UHFFFAOYSA-N	397.482	0.812	10	40	GCCB	
CN(C)CCN/C=C1/C(=O)NC(=S)N(Cc2ccc3c(c2)OCO3)C1=O	2408227	GADBSVOTOUONQT-WQLSENKSSA-N	376.438	0.194	10	40	GCCB	
[N-]=[N+]=CC(=O)CNC(=O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	4898296	GXTIBNUMZNOKKN-QGZVFWFLSA-N	376.372	0.880	10	40	GCCB	
C[C@@H]1CC=C[C@@]2(O[C@H]3CC(=O)O[C@@H]3[C@]3(O)C(=O)c4ccccc4C(=O)[C@]23O)O1	5515783	JKAIEKBRNSNOJC-BGGWCOFLSA-N	386.356	0.303	10	40	GCCB	
O=C1CN(c2ccc(CNC(=O)c3cccnc3-n3cncn3)cc2)CCN1	40091143	DJTLEMALMBIKOH-UHFFFAOYSA-N	377.408	0.529	10	40	GCCB	
CC(/C=C1/C(=O)NC(=S)N1C=C1C(=O)NC(=O)NC1=O)=C\c1ccccc1	17223221	IETVIDHQTGNLKO-SAJCGKLUSA-N	382.401	0.940	10	40	GCCB	
CN1C(=O)/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C(=O)NC1=S	408915548	XOMCBFJFZBMGEW-DHZHZOJOSA-N	376.394	0.688	10	40	GCCB	
CC(C)NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CCN(C)CC1	22734459	RTWQSQPKVCCYPD-LJQANCHMSA-N	387.528	0.608	10	40	GCCB	
O=C(O)COc1ccc(/C=C2/SC(N3CCN(CCO)CC3)=NC2=O)cc1	8569705	IVGVJWBYWGQTLU-RVDMUPIBSA-N	391.449	0.730	10	40	GCCB	
COc1ccc(N2C(=O)/C(=C/NCCN3CCOCC3)C(=O)NC2=S)cc1	20024748	UODXZOINWMBHFD-NTCAYCPXSA-N	390.465	0.249	10	40	GCCB	
O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)N(CCO)CCO)ccc21	4181440	HJBWVHOKVTVLCH-UHFFFAOYSA-N	375.402	0.437	10	40	GCCB	
CC(=O)[C@@]1(/N=N\c2ccc(S(=O)(=O)N[C@@H]3NCCS3)cc2)CCOC1=O	104123324	WZWZVYXILFCLLI-PFANNTFUSA-N	398.466	0.943	10	40	GCCB	
CC(=C/c1ccccc1)/C=C1\C(=O)NC(=S)N1C=C1C(=O)NC(=O)NC1=O	5502710	IETVIDHQTGNLKO-DOLWDEDMSA-N	382.401	0.940	10	40	GCCB	
CN(Cc1ccc(N(C)C)cc1)C(=O)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1	32826618	HCNUQBMBJQTIDS-WBVHZDCISA-N	393.509	0.747	10	40	GCCB	
O=C(O)CN1C(=O)N/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1=O	408588558	BUZAPPBCSFZUSV-YRNVUSSQSA-N	376.325	0.409	10	40	GCCB	
COc1ccc(N2CCN(CCCNc3cc(=O)n(C)c(=O)n3C)CC2)cc1	77286729	FSIVWMBBAZRTCH-UHFFFAOYSA-N	387.484	0.717	10	40	GCCB	in-vitro
CNC(=O)[C@@]1(C)CN(CC2(O)CCN(c3ccc(OC)cc3)CC2)CCO1	585286461	PDUOFIWNVYZJRC-LJQANCHMSA-N	377.485	0.863	10	40	GCCB	
CN1CCN(N/C=C2\C(=O)N=C(S)N(Cc3ccc(F)cc3)C2=O)CC1	1314976	SMQAKOJLDDSSRM-GXDHUFHOSA-N	377.445	0.616	10	40	GCCB	
CCN(CC)CCNN/C=C1\C(=O)N=C(O)N(CCc2ccc(F)cc2)C1=O	20391916	XSUJPMGGKYABEH-DTQAZKPQSA-N	391.447	0.971	10	40	GCCB	
O=S(=O)(N1CCOCC1)N1CCN(Cc2cc3c(cc2O)CCC3)CC1	32770256	MRCPOWIVXGSGJQ-UHFFFAOYSA-N	381.498	0.576	10	40	GCCB	
COc1ccc(OC)c(N2C(=O)NC(=O)/C(=C\NCCCN(C)C)C2=O)c1	2284112	PISFPOWWRVIBRP-ACCUITESSA-N	376.413	0.712	10	40	GCCB	
CC(C)CNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CCOCC1	22734142	AQGYSZCVZGXIEJ-LJQANCHMSA-N	388.512	0.941	10	40	GCCB	
Cn1cnnc1Sc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1[N+](=O)[O-]	59488519	AFZWUKLCQNGKNZ-UHFFFAOYSA-N	390.406	0.789	10	40	GCCB	
CC(C)NS(=O)(=O)c1ccc(NC=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	5699100	LPRRXCBHMAAMCP-UHFFFAOYSA-N	380.426	0.720	10	40	GCCB	
Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1	408967019	PFDKEIWEQGIBQV-UHFFFAOYSA-N	388.405	0.491	10	40	GCCB	
COc1ccc(OC)c(N2C(=O)/C(=C\NCCN(C)C)C(=O)NC2=S)c1	102414655	YODIXGDPJIREOO-BENRWUELSA-N	378.454	0.487	10	40	GCCB	
CN1C(=O)NC(=O)/C(=C\Nc2cc3c(cc2N2CCCC2)n(C)c(=O)n3C)C1=O	408529150	ILDVTXXTGXQALT-ZHACJKMWSA-N	398.423	0.481	10	40	GCCB	
CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3ccon3)N3CCOCC3)ccc21	22733948	BWAJSMALQVEFFG-QGZVFWFLSA-N	399.451	0.795	10	40	GCCB	
O=C1NC(=O)C(CN2C(=O)/C(=C/c3cccc(O)c3)SC2=S)C(=O)N1	16958433	UAWVOAHBNQQEPO-YHYXMXQVSA-N	377.403	0.576	10	40	GCCB	
O=C1NC(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/NCCN1CCNCC1	20025217	MUPVLGUBNXLVDD-SDNWHVSQSA-N	393.900	0.466	10	40	GCCB	
CN1C(=O)C(=CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)C(=O)N(C)C1=S	20502062	YRKGYKXEORUCFS-AWEZNQCLSA-N	386.433	0.852	10	40	GCCB	
COc1ccc(-n2nnnc2CN2CCN(C(=O)c3cc(C)on3)CC2)cc1	23134928	OOKSRAOJEURMIN-UHFFFAOYSA-N	383.412	0.925	10	40	GCCB	
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/NCCN1CCNCC1	19998030	CERHZYYCBWYYOM-SDNWHVSQSA-N	393.900	0.466	10	40	GCCB	
COc1c(OC(C)=O)ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c1[N+](=O)[O-]	408718319	RSRFUWAKURVYKB-UHFFFAOYSA-N	377.309	0.963	10	40	GCCB	
COc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)ccc1OCC(N)=O	33398383	XOHJHLXXFBAQIE-NTUHNPAUSA-N	399.359	0.814	10	40	GCCB	
COc1ccc(CN2C(=O)N=C(O)/C(=C/N[C@@H]3C=CS(=O)(=O)C3)C2=O)cc1	102706873	OZJPVROGEVQSRO-UGMNDJHYSA-N	391.405	0.898	10	40	GCCB	
NC(=O)COc1c(/C=C2/C(=O)NN(c3ccccc3)C2=O)cccc1[N+](=O)[O-]	33720803	QFCZQKCWCGKDRN-LCYFTJDESA-N	382.332	0.920	10	40	GCCB	
CN(C)CCN/C=C1\C(=O)NC(=S)N(Cc2ccc3c(c2)OCO3)C1=O	101124448	GADBSVOTOUONQT-XYOKQWHBSA-N	376.438	0.194	10	40	GCCB	
COc1ccc(N2CCN(C(=O)Cn3cc(OC)c(=O)cc3CO)CC2)cc1	71279641	ZDRGNESGADZLKW-UHFFFAOYSA-N	387.436	0.707	10	40	GCCB	
CSCC[C@@H]1NC(=S)N(Cc2ccc(N3CCNC(=O)C3)cc2)C1=O	30920953	KUPXTZMRRJOAKM-AWEZNQCLSA-N	378.523	0.961	10	40	GCCB	
CC(=O)[C@]1(/N=N\c2ccc(S(=O)(=O)N[C@@H]3NCCS3)cc2)CCOC1=O	104123316	WZWZVYXILFCLLI-LTDXQCTPSA-N	398.466	0.943	10	40	GCCB	
CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C/c1c(C)n(C)c(=O)n(C)c1=O	6674429	BUBZUKLVOSYYNX-NTEUORMPSA-N	382.376	0.897	10	40	GCCB	
COc1ccc(N2C(=O)/C(=C/N[C@H]3C=CS(=O)(=O)C3)C(=O)NC2=S)cc1	20624028	CXQAWUUYHIWDSL-XNFYSYIQSA-N	393.446	0.227	10	40	GCCB	
CCOc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)ccc1OCC(=O)OC	408915515	WUQNACYXHRMKIX-YRNVUSSQSA-N	378.406	0.894	10	40	GCCB	
O=C1NC(=S)NC(=O)C1=CNN1C(=O)c2ccc3c4c(ccc(c24)C1=O)CC3	3045263	GMXBEMFGUYMBRQ-UHFFFAOYSA-N	392.396	0.454	10	40	GCCB	
O=C1N=C(S)N(Cc2ccc(F)cc2)C(=O)/C1=C\NCCN1CCNCC1	103224298	UTQXJQKUAUNZTE-PTNGSMBKSA-N	391.472	0.359	10	40	GCCB	
CN(C(=O)C1=NN(c2ccccc2)C(=O)C1)[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O	257280096	OJKNSYYXLAUNDJ-ZHALLVOQSA-N	386.452	0.462	10	40	GCCB	
CC(C)c1ccc(N2C(=O)NC(=O)/C(=C\NCCN3CCNCC3)C2=O)cc1	100776917	JLELGKPCWKZNQF-GHRIWEEISA-N	385.468	0.772	10	40	GCCB	
COc1ccc(N2C(=O)/C(=C\N[C@@H]3C=CS(=O)(=O)C3)C(=O)N=C2S)cc1	102689988	CXQAWUUYHIWDSL-GARZTLJTSA-N	393.446	0.638	10	40	GCCB	
COc1cc(/C=C2\SC(N3CCOCC3)=NC2=O)ccc1OCC(N)=O	9188840	JRXVOOHCDNSBLM-ZROIWOOFSA-N	377.422	0.862	10	40	GCCB	
COc1cccc(N2C(=O)/C(=C/NCCN3CCOCC3)C(=O)NC2=S)c1	19948867	WPCXJOPPTMHYNL-NTCAYCPXSA-N	390.465	0.249	10	40	GCCB	
COC(=O)Cc1c(C)c2ccc(O)c(CN[C@H]3CCS(=O)(=O)C3)c2oc1=O	13629787	YLMZSBSEKHUGML-NSHDSACASA-N	395.433	0.799	10	40	GCCB	
O=C1NC(=S)NC(=O)C1=Cc1cc(Br)c(N2CCOCC2)o1	59250394	NWAJWBAVAFPTDG-UHFFFAOYSA-N	386.227	0.793	10	40	GCCB	
O=C1NNC(=O)C12Cc1cc([N+](=O)[O-])ccc1N1CCN(c3ccccc3)C[C@H]12	6670449	JKIBRGVUAHIKQF-KRWDZBQOSA-N	393.403	0.994	10	40	GCCB	
O=C(O)CC[C@@H](N/C=C1/C(=O)NC(=S)N(c2ccccc2)C1=O)C(=O)O	95170318	RQQXNDQAXFZJOC-HIJJYWJESA-N	377.378	0.226	10	40	GCCB	
O=C(CN1C(=O)/C(=C\c2ccco2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1	33545562	WZVLYGXINJLOPA-VKRGWIQLSA-N	384.460	0.908	10	40	GCCB	
CCN(CC)S(=O)(=O)c1ccc(N/C=C2\C(=O)NC(=O)N(C)C2=O)cc1	408529724	HTGZUIOFPZTCMN-JLHYYAGUSA-N	380.426	0.721	10	40	GCCB	
CO[C@H]1C=C[C@@](CNC(=O)c2cc3c(=O)n4ccccc4nc3n2C)(OC)O1	4586719	YGNLNMKHYXKLAN-DNVCBOLYSA-N	384.392	0.818	10	40	GCCB	
Nc1ccc(N([C@@H]2CS(=O)(=O)C[C@@H]2O)S(=O)(=O)c2ccccc2)cc1	575426064	LSUULOWOTQLJSS-CVEARBPZSA-N	382.463	0.622	10	40	GCCB	
COc1cccc(N2C(=O)NC(=O)/C(=C/NCCCN3CCOCC3)C2=O)c1	100929934	HLOWCPRAJKBMOG-SSZFMOIBSA-N	388.424	0.474	10	40	GCCB	
CCCCCCN1C(=O)NC(=O)/C(=C/N[C@@H](Cc2c[nH]cn2)C(=O)O)C1=O	20567545	QGDVPDYYFWYBHB-SUIFULHWSA-N	377.401	0.538	10	40	GCCB	
CO[C@@H]1C=C[C@@](CNC(=O)c2cc3c(=O)n4ccccc4nc3n2C)(OC)O1	4586723	YGNLNMKHYXKLAN-HNAYVOBHSA-N	384.392	0.818	10	40	GCCB	
COc1ccc([C@H](CC(=O)O)NC=C2C(=O)N(C)C(=O)N(C)C2=O)cc1OC	20624075	VKYWPJXQMMUNLE-LBPRGKRZSA-N	391.380	0.744	10	40	GCCB	
O=C1NC(=S)N(C2CCCCC2)C(=O)/C1=C/NCCCN1CCOCC1	20291901	PHOWXJRZCFIDHM-FYWRMAATSA-N	380.514	0.758	10	40	GCCB	
CC(C)NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCN(C)CC1	22594319	QWYUKIXMYLTHLQ-GOSISDBHSA-N	375.517	0.682	10	40	GCCB	
O=C(CN1C(=O)/C(=C/c2ccco2)SC1=S)N[C@@H]1C=CS(=O)(=O)C1	5351366	WZVLYGXINJLOPA-NJQKBMNKSA-N	384.460	0.908	10	40	GCCB	
O=C1NC(=O)C(=Cc2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)C(=O)N1	409185243	KMLHNSPCHADOHF-UHFFFAOYSA-N	382.332	0.284	10	40	GCCB	
COc1ccc(N2CCN(CCNC(=O)C(=O)Nc3cc(C)on3)CC2)cc1	56997779	JPXFLPKVHGFECL-UHFFFAOYSA-N	387.440	0.869	10	40	GCCB	
CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccon3)N3CCOCC3)ccc21	22733951	BWAJSMALQVEFFG-KRWDZBQOSA-N	399.451	0.795	10	40	GCCB	
CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2/C=C2/C(=O)NC(=O)N=C2O)CC1	9009781	VKXWAMLSQMPKPN-UHFFFAOYSA-N	387.352	0.853	10	40	GCCB	
CCCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CCN(C)CC1	22734235	GVJSLPOXJKLQGG-LJQANCHMSA-N	387.528	0.610	10	40	GCCB	
COc1ccc(N2C(=O)N=C(O)/C(=C/N[C@H]3C=CS(=O)(=O)C3)C2=O)cc1	102705884	SHLKIIIUKLAPKY-AAIQCTMTSA-N	377.378	0.903	10	40	GCCB	
CN1C(=O)C(=Cc2cccn2-c2ccc(S(N)(=O)=O)cc2)C(=O)N(C)C1=O	4089319	OHZJIPCQLLXDTC-UHFFFAOYSA-N	388.405	0.559	10	40	GCCB	
CN(C)c1ccc([C@@H]2NC(=O)NC3=C2C(=O)N(CCN2CCOCC2)C3)cc1	35590305	CCFWNWVBYAAMKX-SFHVURJKSA-N	385.468	0.535	10	40	GCCB	
COc1ccc(N2C(=O)N=C(O)/C(=C/N[C@@H]3C=CS(=O)(=O)C3)C2=O)cc1	102705886	SHLKIIIUKLAPKY-GARZTLJTSA-N	377.378	0.903	10	40	GCCB	
NC(=O)COc1ccc([N+](=O)[O-])cc1/C=C1/C(=O)NN(c2ccccc2)C1=O	108221875	SLBKKMBEEPXSBT-ZROIWOOFSA-N	382.332	0.920	10	40	GCCB	
CN(C)c1ccc([C@@H]2C(S(C)(=O)=O)=C(O)C(=O)N2CCNCCO)cc1	35323649	FGUUDMGSSWBEHS-CQSZACIVSA-N	383.470	0.032	10	40	GCCB	
CCOC(=O)c1cnn2c(O)cc(CN3CCN(C[C@@H]4CCOC4)CC3)nc12	79020473	QZTZIMZERJAICC-AWEZNQCLSA-N	389.456	0.766	10	40	GCCB	
CCN1C(=O)C(=CN2CCN(C(=O)c3ccco3)CC2)C(=O)N(CC)C1=S	627737	ONLPZHQVNOKLNR-UHFFFAOYSA-N	390.465	0.917	10	40	GCCB	
O=C1NC(=S)N(Cc2ccc(F)cc2)C(=O)/C1=C/NCCN1CCOCC1	20357429	OLKDDINOJRORKB-RVDMUPIBSA-N	392.456	0.375	10	40	GCCB	
O=C(O)CC[C@H](N/C=C1/C(=O)NC(=S)N(c2ccccc2)C1=O)C(=O)O	95170317	RQQXNDQAXFZJOC-IEHMKBBKSA-N	377.378	0.226	10	40	GCCB	
COc1cccc(N2C(=O)/C(=C/NN3CCN(C)CC3)C(O)=NC2=S)c1	20325458	XUTPGEBKNLUDOC-SDNWHVSQSA-N	375.454	0.919	10	40	GCCB	
COc1ccc(N2CCN(CC(=O)Nc3cnn(C)c3C)[C@H](C(N)=O)C2)cc1	257300828	RVVULGANAJRSKZ-KRWDZBQOSA-N	386.456	0.352	10	40	GCCB	
O=C(CN1C(=O)/C(=C/c2ccco2)SC1=S)N[C@H]1C=CS(=O)(=O)C1	5351361	WZVLYGXINJLOPA-ISAHRAOESA-N	384.460	0.908	10	40	GCCB	
CCN(CC)S(=O)(=O)c1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1	6620965	JCJPBITXIGUNTN-UHFFFAOYSA-N	382.467	0.544	10	40	GCCB	
NC(=O)COc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1[N+](=O)[O-]	33762017	HMFDJLPFHXQNKZ-JYRVWZFOSA-N	382.332	0.920	10	40	GCCB	
COc1ccc(N(CC(=O)O)CC(=O)N2CCN(c3ncccn3)CC2)cc1	34926541	FKWLMLUFBLLNND-UHFFFAOYSA-N	385.424	0.725	10	40	GCCB	
CN1C(=O)C(=CNc2cccc(S(=O)(=O)N3CCCC3)c2)C(=O)N(C)C1=O	5688579	DFUAVHHZVGCOBC-UHFFFAOYSA-N	392.437	0.817	10	40	GCCB	
Nc1ccc(N([C@H]2CS(=O)(=O)C[C@@H]2O)S(=O)(=O)c2ccccc2)cc1	575426065	LSUULOWOTQLJSS-HOTGVXAUSA-N	382.463	0.622	10	40	GCCB	
O=C1NC(=O)N(CCc2ccccc2)C(=O)/C1=C/N[C@H]1C=CS(=O)(=O)C1	20622909	IBNUFWRZDMAMBP-LFGHMXSPSA-N	375.406	0.092	10	40	GCCB	
CO[C@@H]1C=C[C@](CNC(=O)c2cc3c(=O)n4ccccc4nc3n2C)(OC)O1	4586721	YGNLNMKHYXKLAN-KXBFYZLASA-N	384.392	0.818	10	40	GCCB	
CN1C(=O)C(=CN[C@H](Cc2c[nH]c3ccccc23)C(=O)O)C(=O)N(C)C1=S	20502064	YRKGYKXEORUCFS-CQSZACIVSA-N	386.433	0.852	10	40	GCCB	
Cn1cnnc1Sc1ccc([N+](=O)[O-])cc1C=C1C(=O)NC(=S)NC1=O	59488634	LQAZGHRJOJYOQY-UHFFFAOYSA-N	390.406	0.789	10	40	GCCB	
O=C(CN1C(=O)/C(=C\c2ccco2)SC1=S)N[C@@H]1CCS(=O)(=O)C1	33585255	IAGXHNYRCPLJRS-VKRGWIQLSA-N	386.476	0.784	10	40	GCCB	
Cc1ccc(N2C(=O)/C(=C/NCCCN3CCOCC3)C(=O)NC2=S)cc1	20265720	BGKYTBLWZSNNSP-DTQAZKPQSA-N	388.493	0.939	10	40	GCCB	
COc1ccc(N2CCN(CCCNc3nn(C)c(=O)n(C)c3=O)CC2)cc1	8706775	MPZDCCSHEQFZOW-UHFFFAOYSA-N	388.472	0.112	10	40	GCCB	
COc1cccc([C@@H]2N[C@](CCSC)(C(=O)O)[C@H]3C(=O)N(C)C(=O)[C@@H]32)c1O	15320643	BNTSSBNBEGQPHK-YFQWEKLQSA-N	394.449	0.853	10	40	GCCB	
CN(C)CCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCCC1	5340684	QSLLXAPBZQBHOX-SFHVURJKSA-N	375.517	0.684	10	40	GCCB	
O=c1[nH]c(=O)c2ncn(S(=O)(=O)c3cc(Cl)cc(Cl)c3O)c2[nH]1	5888642	JAJYJJRDJCFWCU-UHFFFAOYSA-N	377.165	0.662	10	40	GCCB	
COc1ccc(N2CCN(C(=O)CSc3nc(=O)c(C)n[nH]3)CC2)cc1	18152720	BARKCVIYGVDVOJ-UHFFFAOYSA-N	375.454	0.923	10	40	GCCB	
CCn1c(=O)n(CC)c2cc([N+](=O)[O-])c(NC=C3C(=O)NC(=O)NC3=O)cc21	408535026	XFHAHMVVEYKDBD-UHFFFAOYSA-N	388.340	0.413	10	40	GCCB	
COC(=O)CN(Cc1cc(Cl)ccc1O)S(=O)(=O)CCS(C)(=O)=O	95461889	MRHXFIJLFUMINO-UHFFFAOYSA-N	399.874	0.395	10	40	GCCB	
O=C1N=C(S)N(c2ccc(Cl)cc2)C(=O)/C1=C\NCCN1CCNCC1	102611325	CERHZYYCBWYYOM-KAMYIIQDSA-N	393.900	0.878	10	40	GCCB	
COc1ccc(CN2C(=O)NC(=O)/C(=C\N[C@@H]3C=CS(=O)(=O)C3)C2=O)cc1	20624008	OZJPVROGEVQSRO-ZBQKXELDSA-N	391.405	0.058	10	40	GCCB	
O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C/NCCN1CCOCC1	100756537	GYBQVZGUACCGHY-DTQAZKPQSA-N	390.415	0.252	10	40	GCCB	
CN(Cc1ccc(N(C)C)cc1)C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O	12550815	JFUNBFWWRLJANC-UHFFFAOYSA-N	384.440	0.158	10	40	GCCB	
CN(C)c1ccc(CNC(=O)CCCn2cnc3c2c(=O)n(C)c(=O)n3C)cc1	15832752	ZTJIQJKKDFOKPB-UHFFFAOYSA-N	398.467	0.596	10	40	GCCB	
NC(=O)C1(N2CCOCC2)CCN(Cc2ccc(N3CCOCC3)cc2)CC1	19656943	COLRPPNDMSRIGG-UHFFFAOYSA-N	388.512	0.675	10	40	GCCB