smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCOC(=O)C1=c2s/c(=C\C(=O)OC)c(=O)n2C(N)=C(C#N)[C@@]12C(=O)Nc1ccccc12	3770012	WGUGDKWBZZDKLU-YDTSGJJXSA-N	452.448	-0.868	50	40	JBGB	
C/C(Cn1nnc([N+](=O)[O-])n1)=N/NC(=O)c1nnn(-c2nonc2N)c1-c1ccc([N+](=O)[O-])cc1	12362193	ZNMNFTOYVRSTRU-IDUWFGFVSA-N	484.353	-0.492	50	40	JBGB	
COc1ccc(C(=O)NNC(=O)Cn2nc(C)cc2C)cc1S(=O)(=O)N1CCOCC1	9631752	UZEHSBXMQLVHJA-UHFFFAOYSA-N	451.505	-0.009	50	40	JBGB	
CCN1CCN(Cc2c(C(=O)N/N=C3/C(=O)N(C)c4ccccc43)nnn2-c2nonc2N)CC1	22874636	AIPNQMGXBPYYIH-XQNSMLJCSA-N	479.505	-0.520	50	40	JBGB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CNC(=O)c2ccc3c(c2)OCO3)cc1	9910629	VWHDMVPGKLPNFY-UHFFFAOYSA-N	462.484	-0.078	50	40	JBGB	
CC(=O)N[C@@H]1[C@@H](SC[C@H](O)CCl)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	8867573	PEYNXWFIAHBILA-VCCANDMLSA-N	455.913	-0.025	50	40	JBGB	
CN(C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)Cc1ccc(N(CCCl)CCCl)cc1	6136029	AQYPAANHPJOGRZ-PSBWJHGTSA-N	453.363	-0.593	50	40	JBGB	
O=C(CCCc1ccc(N(CCCl)CCCl)cc1)NC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	5615515	MQGGOILPRTUXII-IZBJGVDFSA-N	467.390	-0.155	50	40	JBGB	
C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1nnn(-c2nonc2N)c1-c1ccc([N+](=O)[O-])cc1	9019782	ZNMNFTOYVRSTRU-REZTVBANSA-N	484.353	-0.492	50	40	JBGB	
CN(C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C(=O)Cc1ccc(N(CCCl)CCCl)cc1	6136026	AQYPAANHPJOGRZ-OGWHTMIXSA-N	453.363	-0.593	50	40	JBGB	
CC(=O)OC[C@@H]1O[C@@H](NC(=O)NCCCl)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5409608	GQFJTCGYNCCKFO-XFIYOXNOSA-N	452.844	-0.393	50	40	JBGB	
C[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NNC(=O)c1nn(C)c(=O)c2ccccc12	9378049	YTPNVUJYXURTSC-LLVKDONJSA-N	454.468	-0.178	50	40	JBGB	
COc1cccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)c1OC(C)=O	33918508	SUELUFFDTCTHFE-LSHDLFTRSA-N	485.461	-0.238	50	40	JBGB	
CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)NNC(=O)c2csc(N3CCOCC3)n2)cc1	10214319	JLRRQZIYOLAPCS-UHFFFAOYSA-N	482.544	-0.322	50	40	JBGB	
C/C(=N\NC(=O)c1[nH]n[n+](-c2nonc2N)c1CN1CCCCC1)c1ccc(-n2cnnn2)cc1	25783445	TYUSSHKNGIRQJZ-YDZHTSKRSA-O	478.501	-0.233	50	40	JBGB	
COc1cc(C(=O)NCC(=O)N/N=C2\C(=O)N(CC(N)=O)c3ccccc32)cc(OC)c1OC	1814372	OLTGSHJFSRRNPP-XHPQRKPJSA-N	469.454	-0.205	50	40	JBGB	
C[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)NNC(=O)c1nn(C)c(=O)c2ccccc12	9378048	YTPNVUJYXURTSC-NSHDSACASA-N	454.468	-0.178	50	40	JBGB	
CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1SC[C@H](O)CCl	8867566	PEYNXWFIAHBILA-IZKTWJBDSA-N	455.913	-0.025	50	40	JBGB	
C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCN(C)CC1)c1cccc(-n2ncnn2)c1	22933365	LCSUZFUSSJCMML-ZMOGYAJESA-N	492.508	-0.890	50	40	JBGB	
CC(=O)OC[C@H]1O[C@@H](NC(=O)NCCCl)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5409606	GQFJTCGYNCCKFO-RBGFHDKUSA-N	452.844	-0.393	50	40	JBGB	
CC(=O)OC[C@@H]1O[C@@H](NC(=O)NCCCl)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5409605	GQFJTCGYNCCKFO-UVPYHEFZSA-N	452.844	-0.393	50	40	JBGB	
O=C(NC(=O)c1cc2c(cc1C(=O)O)C(=O)OC2=O)NC(=O)c1cc2c(cc1C(=O)O)C(=O)OC2=O	100154424	WZNMSNJKOKENKH-UHFFFAOYSA-N	496.296	-0.016	50	40	JBGB	
CCOc1cc(/C=N/NC(=O)C(=O)NCCCOC)ccc1OCC(=O)N1CCOCC1	409154489	KDWGGWUWKKVYFU-OEAKJJBVSA-N	450.492	-0.074	50	40	JBGB	
CC(=O)N[C@@H]1[C@@H](OCCOCCCl)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	6073723	SLHJZADCDQQWCG-JCECYMMASA-N	453.872	-0.086	50	40	JBGB	
Nc1nonc1-n1nnc(CN2CCOCC2)c1C(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O	27500481	OVCOKEARNIPNQW-UFWORHAWSA-N	458.395	-0.558	50	40	JBGB	
CNC(=O)C1=c2s/c(=C\C(=O)OC)c(=O)n2C(N)=C(C#N)[C@H]1c1ccc(OC)cc1OC	8756160	DKAJASMJMHCKAI-WPMUKRGUSA-N	456.480	-0.775	50	40	JBGB	
O=P(NC(=S)OCCN1CC1)(NC(=S)OCCN1CC1)NC(=S)OCCN1CC1	104095829	VWDGFOZEJFNYAN-UHFFFAOYSA-N	482.594	-0.285	50	40	JBGB	
O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	9634706	UNNWFVLDHNFMSN-UHFFFAOYSA-N	471.495	-0.121	50	40	JBGB	
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1OCC(=O)N/N=C/c1c(O)[nH]c(=O)[nH]c1=O	16682512	JHBDNHBWMFYLAC-BTHWYHFWSA-N	486.441	-0.511	50	40	JBGB	
O=C(NNC(=O)C(C(=O)NNC(=O)c1ccccc1[N+](=O)[O-])[N+](=O)[O-])c1ccccc1[N+](=O)[O-]	102580177	PLTUBJCDFTWBMI-UHFFFAOYSA-N	475.330	-0.630	50	40	JBGB	
CN(C)N(C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)[C@@H]1CCS(=O)(=O)C1	12607515	SKZFASAWLFFTGB-OAHLLOKOSA-N	474.605	-0.121	50	40	JBGB	
O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCO2)NNC(=O)c1csc(N2CCOCC2)n1	9507873	AJJDSLZOZJZNHX-UHFFFAOYSA-N	497.555	-0.120	50	40	JBGB	
Cn1cnnc1SCc1c(C(=O)N/N=C/c2ccc(OCC(=O)O)cc2)nnn1-c1nonc1N	9356893	WZHMZYNMGKLTFG-CGOBSMCZSA-N	499.473	-0.119	50	40	JBGB	
CNC(=O)C(=O)N/N=C/c1cc(Br)c(OCC(=O)N2CCOCC2)c(OC)c1	409172660	FFLZIUWYGCGRSM-AWQFTUOYSA-N	457.281	-0.109	50	40	JBGB	
O=C(CCCNC1=NS(=O)(=O)c2ccccc21)NNC(=O)c1ccc(-n2cnnn2)cc1	9508343	LCKTWWNKBIFJJX-UHFFFAOYSA-N	454.472	-0.058	50	40	JBGB	
N[C@@H](CCC(=O)N[C@@H](CSSCCCC[S@@](=O)O)C(=O)NCC(=O)O)C(=O)O	5812631	FNZGTEYPUOUKKG-UWVGGRQHSA-N	459.568	-0.753	50	40	JBGB	
Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)N[C@@H]3CCS(=O)(=O)C3)c(N3CCC(C(N)=O)CC3)nc12	8682513	IEUXRJCXIVQKQL-ABPVARSCSA-N	498.565	-0.085	50	40	JBGB	
CN(C)N(C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCOCC1)[C@H]1CCS(=O)(=O)C1	12607516	SKZFASAWLFFTGB-HNNXBMFYSA-N	474.605	-0.121	50	40	JBGB	
COC(=O)CN1C(=O)/C(=N/NC(=O)CNC(=O)[C@@H]2COc3ccccc3O2)c2ccccc21	100282919	DNEYYYJYEVJFEB-OTMWDORNSA-N	452.423	-0.017	50	40	JBGB	
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1OCC(=O)N/N=C/c1c(O)[nH]c(=O)[nH]c1=O	16682513	JHBDNHBWMFYLAC-PUMJXZTNSA-N	486.441	-0.511	50	40	JBGB	
Cc1nc(C)c(C(=O)NNC(=O)C[n+]2ccccc2)cc1C(=O)NNC(=O)C[n+]1ccccc1	1636119	XSGLBONIPKIAAZ-UHFFFAOYSA-P	463.498	-0.804	50	40	JBGB	
Cc1ccc(S(=O)(=O)NNC(=O)c2cc(C)c(C)cc2NC[C@H](O)[C@@H](O)[C@H](O)CO)cc1	4824126	ZYBNCSAEZLNEKI-XUVXKRRUSA-N	467.544	-0.278	50	40	JBGB	
O=C(CSc1cn[nH]n1)NNC(=O)CSc1nnc(NC(=O)CSc2cn[nH]n2)s1	215763217	MCEQEXWCRSQYQG-UHFFFAOYSA-N	487.578	-0.463	50	40	JBGB	
O=C(Cc1ccccc1)NCC(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	9155718	NOWJAGLBTNOLJE-UHFFFAOYSA-N	460.512	-0.173	50	40	JBGB	
O=C(CCNC1=NS(=O)(=O)c2ccccc21)NNC(=O)c1csc(N2CCOCC2)n1	9885472	LYLLCUOMCGPRFH-UHFFFAOYSA-N	464.529	-0.131	50	40	JBGB	
O=C(C[C@@H]1SC(=O)NC1=O)NNC(=O)Cn1nc(-c2ccccn2)n(-c2ccccc2)c1=O	32597860	QOEPOOJIIJNGAV-AWEZNQCLSA-N	467.467	-0.015	50	40	JBGB	
Nc1nonc1-n1nnc(C(=O)N/N=C2/C(=O)Nc3ccc(Cl)cc32)c1CN1CCOCC1	19905433	IHHRYRSYYVQONF-UHFFFAOYSA-N	472.853	-0.196	50	40	JBGB	
CN(C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C(=O)Cc1ccc(N(CCCl)CCCl)cc1	229945517	AQYPAANHPJOGRZ-CAMMJAKZSA-N	453.363	-0.593	50	40	JBGB	
CCNC(=S)NNC(=O)Cn1c(=O)c2c(ncn2CCOC)n(Cc2ccccc2)c1=O	9129585	AIMRJXBNNVZKPP-UHFFFAOYSA-N	459.532	-0.430	50	40	JBGB	
CC(=O)N[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1OCCOCCCl	245230475	SLHJZADCDQQWCG-RSJGLCBASA-N	453.872	-0.086	50	40	JBGB	
CC(=O)N[C@@H]1[C@H](OCCOCCCl)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	245230473	SLHJZADCDQQWCG-DISONHOPSA-N	453.872	-0.086	50	40	JBGB	
CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)Cc1ccc(N(CCCl)CCCl)cc1	6136027	AQYPAANHPJOGRZ-QFHJOOASSA-N	453.363	-0.593	50	40	JBGB	
C[C@@H](C(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O	97212951	VOPWNZKDLQMNRD-JCGIZDLHSA-N	490.538	-0.192	50	40	JBGB	
O=C(N/N=C/c1ccc(O)c(S(=O)(=O)O)c1)C(=O)N/N=C/c1ccc(O)c(S(=O)(=O)O)c1	6143876	QSUYOHYKSJFDQT-ZEELXFFVSA-N	486.440	-0.808	50	40	JBGB	
COc1ccc(S(N)(=O)=O)cc1C(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	9283188	QZADPJIIQZRSON-UHFFFAOYSA-N	498.539	-0.562	50	40	JBGB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)c2ccc(-n3cnnn3)cc2)cc1	9507101	BUDIFOJDXXCANJ-UHFFFAOYSA-N	472.487	-0.298	50	40	JBGB	
CCOC(=O)C1=c2s/c(=C\C(=O)OC)c(=O)n2C(N)=C(C#N)[C@]12C(=O)Nc1ccccc12	3770014	WGUGDKWBZZDKLU-LUTRRODMSA-N	452.448	-0.868	50	40	JBGB	
CC(=O)N[C@@H]1[C@@H](OCCOCCCl)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	6073729	SLHJZADCDQQWCG-AVEIZBFRSA-N	453.872	-0.086	50	40	JBGB	
CCn1cnc2c1c(=O)n(CC(=O)NNC(=O)C1=COCCO1)c(=O)n2Cc1ccccc1	10161416	DIVUUBRSEKJTOJ-UHFFFAOYSA-N	454.443	-0.537	50	40	JBGB	
CNC(=O)C1=c2s/c(=C\C(=O)OC)c(=O)n2C(N)=C(C#N)[C@@H]1c1ccc(OC)cc1OC	8756154	DKAJASMJMHCKAI-VCHSTOLQSA-N	456.480	-0.775	50	40	JBGB	
COc1cc(/C=N/NC(=O)Cn2nc(-c3nonc3N)nc2-c2nonc2N)ccc1OCC#N	2215452	FDISGZOCKGTJPR-QPJQQBGISA-N	480.405	-0.396	50	40	JBGB	
N#C/C(=C\c1c(N2CCC(C(N)=O)CC2)nc2ccccn2c1=O)C(=O)N[C@H]1CCS(=O)(=O)C1	9003805	NDTQGCKQCQJXLZ-SFKKXYGYSA-N	484.538	-0.394	50	40	JBGB	
COc1cc(/C=N/NC(=O)c2c(CN3CCOCC3)nnn2-c2nonc2N)ccc1OC(C)=O	25782915	PSFWBJPADGACAO-LSHDLFTRSA-N	485.461	-0.238	50	40	JBGB	
N#C/C(=C\c1c(N2CCC(C(N)=O)CC2)nc2ccccn2c1=O)C(=O)N[C@@H]1CCS(=O)(=O)C1	2201915	NDTQGCKQCQJXLZ-RBFDBLARSA-N	484.538	-0.394	50	40	JBGB	
CC(=O)N[C@H]1[C@@H](SC[C@H](O)CCl)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	8867572	PEYNXWFIAHBILA-RNGXCGTMSA-N	455.913	-0.025	50	40	JBGB	
CC1(C)O[C@H]2[C@H](COC(=O)CI)O[C@H](n3ccc(=O)[nH]c3=O)[C@@H]2O1	5521330	LVZJECNKSGJVML-VKZDFBPFSA-N	452.201	-0.068	50	40	JBGB	
Cn1c(=O)[nH]c(=O)c2c1ncn2CC(=O)N/N=C1/C(=O)N(CCBr)c2ccccc21	8934223	PEBMIGQHGCXIIB-YDZHTSKRSA-N	474.275	-0.315	50	40	JBGB	
O=C(C[C@H]1CCS(=O)(=O)C1)NNS(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1	13004129	LBWKYFMDQLUCCW-LLVKDONJSA-N	451.548	-0.738	50	40	JBGB	
CC(=O)N[C@H]1[C@@H](OCCOCCCl)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	6073701	SLHJZADCDQQWCG-PNKHAZJDSA-N	453.872	-0.086	50	40	JBGB	
CC(=O)N[C@@H]1[C@H](OCCOCCOCCCl)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	105833646	NXJBXBBAOWTFEK-LCWAXJCOSA-N	497.925	-0.069	50	40	JBGB	
CC1(C)O[C@@H]2[C@H](COC(=O)CI)O[C@H](n3ccc(=O)[nH]c3=O)[C@@H]2O1	5521327	LVZJECNKSGJVML-BWWFWGKFSA-N	452.201	-0.068	50	40	JBGB	
COc1ccc(C2=NNC(=O)[C@@H]3NC(=O)C(C#N)=C(C(=O)NN)[C@]23c2ccc(OC)cc2)cc1	1588936	DNRUFEUERKWSOE-WMZHIEFXSA-N	460.450	-0.216	50	40	JBGB	
CC1=C(C#N)C(=O)NC(=O)/C1=C\NN1C(=O)c2cccc3c(NC(CO)(CO)CO)ccc(c23)C1=O	16694051	AJTZXZATOZHHEF-IUXPMGMMSA-N	491.460	-0.552	50	40	JBGB	
O=C(CCCc1ccc(N(CCCl)CCCl)cc1)NC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	5615514	MQGGOILPRTUXII-KVPLUYHFSA-N	467.390	-0.155	50	40	JBGB	
NC(=O)CSCCC(=O)NNC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1	40062644	ZRYYKUMHZQRGLI-UHFFFAOYSA-N	458.562	-0.604	50	40	JBGB	
O=C(C[C@H]1SC(=O)NC1=O)NNC(=O)Cn1nc(-c2ccccn2)n(-c2ccccc2)c1=O	32597862	QOEPOOJIIJNGAV-CQSZACIVSA-N	467.467	-0.015	50	40	JBGB	
Nc1ncnc(NNC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1[N+](=O)[O-]	9391677	PAPFHISJWDMQRE-UHFFFAOYSA-N	464.464	-0.375	50	40	JBGB	
CC(=O)c1c(NNC(=O)CNNCC(=O)NNc2oc(C)cc(=O)c2C(C)=O)oc(C)cc1=O	27525950	DBQUCGZNRSRYHW-UHFFFAOYSA-N	476.446	-0.704	50	40	JBGB	
COC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)[C@H]2COc3ccccc3O2)c2ccccc21	13766258	DNEYYYJYEVJFEB-BOLJVCIBSA-N	452.423	-0.017	50	40	JBGB	
C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCOCC1)c1ccc2c(c1)OCO2	13425200	NPOLLEGNRJYWFI-SRZZPIQSSA-N	455.435	-0.053	50	40	JBGB	
O=C(COc1nc(N2CCOCC2)nc(N2CCOCC2)n1)N/N=C/c1ccc([N+](=O)[O-])o1	26580431	OCYJZCZSMYGISJ-YBFXNURJSA-N	462.423	-0.425	50	40	JBGB	
CCOc1cc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2COC)ccc1OCC(N)=O	2330538	QWWOKKOXKASUDB-QPSGOUHRSA-N	459.423	-0.594	50	40	JBGB	
N[C@@H](CCC(=O)N[C@H](CSSCCCC[S@@](=O)O)C(=O)NCC(=O)O)C(=O)O	5812635	FNZGTEYPUOUKKG-VHSXEESVSA-N	459.568	-0.753	50	40	JBGB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CCNC2=NS(=O)(=O)c3ccccc32)cc1	9507297	BXGNPASRHDNJFQ-UHFFFAOYSA-N	493.567	-0.108	50	40	JBGB	
O=C(O)CN1C(=O)COc2ccc(S(=O)(=O)NNC(=O)c3ccc4c(c3)OCCO4)cc21	22990187	YCFYGFOMPLJYLA-UHFFFAOYSA-N	463.424	-0.109	50	40	JBGB	
O=C(N/N=C/c1ccccc1S(=O)(=O)O)C(=O)N/N=C/c1ccccc1S(=O)(=O)O	1686763	PSIPRBAMXSXXSY-BEQMOXJMSA-N	454.442	-0.220	50	40	JBGB	
N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)CCl	13552006	YHBCRLLVTTVQMA-IKGGRYGDSA-N	466.970	-0.191	50	40	JBGB	
CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)NNC(=O)c2csc(N3CCOCC3)n2)c1	21967573	OKVZNBBWIGNOTI-UHFFFAOYSA-N	496.571	-0.579	50	40	JBGB	
COc1cc(/C=N/NC(=O)c2nonc2N)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C	9886129	KFRYNKBVNFIWLP-ODCIPOBUSA-N	469.418	-0.499	50	40	JBGB	biogenic
Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)Cn2cc(Br)c(=O)[nH]c2=O)cc1	23717333	KRAYIWFMYNDCNH-UHFFFAOYSA-N	488.320	-0.924	50	40	JBGB	
COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)CCl	15722012	UIYRKMRXXFXSTH-XUXIUFHCSA-N	474.942	-0.747	50	40	JBGB	in-vitro
COc1ccc(OC)c(/C=N/NC(=O)Cn2nc(-c3nonc3N)nc2-c2nonc2N)c1	2220208	AQWXTEHWKBYRAO-CGOBSMCZSA-N	455.395	-0.290	50	40	JBGB	
Cn1c(=O)c2c(ncn2CC(=O)NNC(=O)COc2ccc(Cl)cc2Cl)n(C)c1=O	9130033	XXZLRRYUEWCTFT-UHFFFAOYSA-N	455.258	-0.033	50	40	JBGB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N\NC(=O)C(=O)NCCOC)o2)cc1	408805134	IRFJUMUKUIJCCU-MXAYSNPKSA-N	487.469	-0.076	50	40	JBGB	
CN(C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)C(=O)Cc1ccc(N(CCCl)CCCl)cc1	245333788	AQYPAANHPJOGRZ-NBMJBFSESA-N	453.363	-0.593	50	40	JBGB	
CC1(C)O[C@H]2[C@@H](n3ccc(=O)[nH]c3=O)O[C@H](COC(=O)CI)[C@H]2O1	5521331	LVZJECNKSGJVML-PUYANOKMSA-N	452.201	-0.068	50	40	JBGB	
C[C@@H](C(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O	97212952	VOPWNZKDLQMNRD-WBAXXEDZSA-N	490.538	-0.192	50	40	JBGB	
O=C(CCCc1ccc(N(CCCl)CCCl)cc1)NC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	5615520	MQGGOILPRTUXII-HNBVOPMISA-N	467.390	-0.155	50	40	JBGB	
O=C1CN(S(=O)(=O)c2cccc(C(=O)NNC(=O)c3n[nH]c(=O)c4ccccc34)c2)CCN1	12849436	NJSHXZRKCFVBDL-UHFFFAOYSA-N	470.467	-0.882	50	40	JBGB	
Cn1c(=O)c2[nH]c(SCC(=O)NNC(=O)COc3ccc(Cl)cc3)nc2n(C)c1=O	6444896	TWZMYCFDXRZMQU-UHFFFAOYSA-N	452.880	-0.068	50	40	JBGB	
CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@@H]1SC[C@H](O)CCl	8867569	PEYNXWFIAHBILA-DYSFYUKASA-N	455.913	-0.025	50	40	JBGB	
Cn1cnnc1SCc1c(C(=O)N/N=C/c2ccccc2OCC(=O)O)nnn1-c1nonc1N	9287220	BLEPKZRPURYOBV-CGOBSMCZSA-N	499.473	-0.119	50	40	JBGB	
O=C(Cn1[nH]c(=O)c2ccccc2c1=O)NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	2618805	VYATXANDFIRGHP-UHFFFAOYSA-N	487.494	-0.828	50	40	JBGB	
C/C(=N\NC(=O)c1c(CN2CCOCC2)nnn1-c1nonc1N)N1C(=O)C(=O)c2ccccc21	25783081	UPEUTSUAIGXVRR-SSDVNMTOSA-N	480.445	-0.643	50	40	JBGB	
NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)OCCl	223638124	FNTVXECDHALFMH-ULQDDVLXSA-N	466.970	-0.175	50	40	JBGB	
CN(C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)C(=O)Cc1ccc(N(CCCl)CCCl)cc1	245333789	AQYPAANHPJOGRZ-PBWTXFEYSA-N	453.363	-0.593	50	40	JBGB	
Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)N[C@H]3CCS(=O)(=O)C3)c(N3CCC(C(N)=O)CC3)nc12	8682514	IEUXRJCXIVQKQL-YTBHAWNYSA-N	498.565	-0.085	50	40	JBGB	
COc1ccc(C2=NNC(=O)[C@@H]3NC(=O)C(C#N)=C(C(=O)NN)[C@@]23c2ccc(OC)cc2)cc1	1588937	DNRUFEUERKWSOE-CVDCTZTESA-N	460.450	-0.216	50	40	JBGB	
CCN(CC)C(=O)/C(C#N)=C/c1cc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([N+](=O)[O-])c1	22058322	QFIJKZUWSRMQEH-IJKJBMBDSA-N	481.414	-0.653	50	40	JBGB	in-vitro
COc1ccc(C2=NNC(=O)[C@H]3NC(=O)C(C#N)=C(C(=O)NN)[C@]23c2ccc(OC)cc2)cc1	1588934	DNRUFEUERKWSOE-AUSIDOKSSA-N	460.450	-0.216	50	40	JBGB	
NC(=O)COc1ccc(/C=N/NC(=O)c2c(CN3CCCC3)nnn2-c2nonc2N)cc1	2520756	SEUOYQDMLFINKO-LSFURLLWSA-N	454.451	-0.544	50	40	JBGB	
COCc1c(C(=O)N/N=C/c2cn(CC(N)=O)nc2-c2ccccc2)nnn1-c1nonc1N	2234136	TUYDWUQEEMMRAY-QPJQQBGISA-N	465.434	-0.508	50	40	JBGB	
Cn1cnnc1SCc1c(C(=O)N/N=C2\C(=O)Nc3ccccc32)nnn1-c1nonc1N	2446202	HJRFRLNGAYIMMZ-UHFFFAOYSA-N	466.447	-0.261	50	40	JBGB	
C[N+](C)(C)CC(=O)N/N=C(\C(=O)Nc1ccc(Br)cc1)C1C(=O)NC(=O)NC1=O	17211645	LLMGQATWDSMFAQ-UHFFFAOYSA-O	468.288	-0.452	50	40	JBGB	
O=c1n(CCO)c(=O)n(CCI)c(=O)n1CCI	6013676	LPLTVPJPIXIUQX-UHFFFAOYSA-N	481.028	-0.966	50	40	JBGB	
COc1ccc(OC)c(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCN(C)CC2)c1	20101919	WJLFSIYVJSTILZ-SSDVNMTOSA-N	470.494	-0.239	50	40	JBGB	
O=C(CCCc1ccc(N(CCCl)CCCl)cc1)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	5615518	MQGGOILPRTUXII-ONCXSQPRSA-N	467.390	-0.155	50	40	JBGB	
COc1cccc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)c1OC(C)=O	13714678	SUELUFFDTCTHFE-YVNNLAQVSA-N	485.461	-0.238	50	40	JBGB	
NNC(=O)CCOCCOCCOCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21	1772715855	DLMSZDYSRRYIJV-IIDMSEBBSA-N	461.585	-0.742	50	40	JBGB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)NCC(=O)NNc2ncnc(N)c2[N+](=O)[O-])cc1	9391676	RSWLENGBOCBUFC-UHFFFAOYSA-N	466.480	-0.129	50	40	JBGB	
O=C(N/N=C\c1ccccc1S(=O)(=O)O)C(=O)N/N=C\c1ccccc1S(=O)(=O)O	31924980	PSIPRBAMXSXXSY-XFQWXJFMSA-N	454.442	-0.220	50	40	JBGB	
Cc1ccc(S(=O)(=O)NNC(=O)c2cc(C)c(C)cc2NC[C@@H](O)[C@@H](O)[C@H](O)CO)cc1	4824132	ZYBNCSAEZLNEKI-VAMGGRTRSA-N	467.544	-0.278	50	40	JBGB	
C/C(=N\NC(=O)c1[nH]n[n+](-c2nonc2N)c1CN1CCCC1)c1cccc(-n2cnnn2)c1	43756665	JMJYKVLPCHSBIT-WSDLNYQXSA-O	464.474	-0.623	50	40	JBGB	
COc1ccc(S(=O)(=O)N[C@H](CCC(N)=O)C(=O)NNC(=O)c2ccc3c(c2)OCO3)cc1	9283021	ATZFHNDMPLTGEZ-OAHLLOKOSA-N	478.483	-0.203	50	40	JBGB	
COc1ccc(OCC(=O)N/N=C/c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1	5226223	AZXKNIMULLETPX-GORNPIAOSA-N	462.455	-0.597	50	40	JBGB	biogenic
O=C(COC(=O)c1nn(CCO)c(=O)c2ccccc12)NNC(=O)c1cccc([N+](=O)[O-])c1	16695053	MYSZVYXDFZEJBB-UHFFFAOYSA-N	455.383	-0.085	50	40	JBGB	
CS(=O)(=O)N1CCN(S(C)(=O)=O)[C@@H]2[C@@H]1NC(=O)N2C[C@H](Br)CBr	101053227	ARLCHJTZGVKJHS-IWSPIJDZSA-N	498.219	-0.641	50	40	JBGB	
NC(=O)NN=C1c2cc(S(N)(=O)=O)cc([N+](=O)[O-])c2-c2c1cc(S(N)(=O)=O)cc2[N+](=O)[O-]	95117213	YPJZRJAATJZKKV-UHFFFAOYSA-N	485.416	-0.801	50	40	JBGB	
CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)NNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1	1566851	GQVKGVLYWKCCFX-UHFFFAOYSA-N	484.516	-0.011	50	40	JBGB	
Cn1cnnc1SCc1c(C(=O)N/N=C/c2ccc(O)cc2O)nnn1-c1nonc1N	9411350	WTTRVVNMLIQGEN-BLLMUTORSA-N	457.436	-0.172	50	40	JBGB	
O=C(N/N=C\c1ccccc1S(=O)(=O)O)C(=O)N/N=C/c1ccccc1S(=O)(=O)O	17314668	PSIPRBAMXSXXSY-BUOZRGFLSA-N	454.442	-0.220	50	40	JBGB	
CN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)Cn2nnn(-c3cccs3)c2=O)c1	9592850	RMYVVDHHOJLGNF-UHFFFAOYSA-N	451.490	-0.798	50	40	JBGB	
Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CCNS(=O)(=O)c2cccnc2)cc1	30673825	XVBIGOWRMZXXFH-UHFFFAOYSA-N	469.545	-0.473	50	40	JBGB	
Cc1ccc(S(=O)(=O)NNC(=O)c2cc(C)c(C)cc2NC[C@@H](O)[C@H](O)[C@H](O)CO)cc1	4824121	ZYBNCSAEZLNEKI-AQNXPRMDSA-N	467.544	-0.278	50	40	JBGB	
O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCO2)NNC(=O)c1ccc(-n2cnnn2)cc1	9509238	HHSMJEHQDCRKJW-UHFFFAOYSA-N	473.471	-0.437	50	40	JBGB	
CC(=O)N[C@H]1[C@@H](OCCOCCCl)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	6073707	SLHJZADCDQQWCG-TZNCUMHOSA-N	453.872	-0.086	50	40	JBGB	
COc1ccc(S(=O)(=O)N[C@@H](CCC(N)=O)C(=O)NNC(=O)c2ccc3c(c2)OCO3)cc1	9283020	ATZFHNDMPLTGEZ-HNNXBMFYSA-N	478.483	-0.203	50	40	JBGB	
O=C(N/N=C\c1ccc(O)c(S(=O)(=O)O)c1)C(=O)N/N=C\c1ccc(O)c(S(=O)(=O)O)c1	104378282	QSUYOHYKSJFDQT-MZAUSLISSA-N	486.440	-0.808	50	40	JBGB	
NS(=O)(=O)c1ccc(S(=O)(=O)NNC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1	12993551	SDMSGZRRUIGCHJ-UHFFFAOYSA-N	468.922	-0.742	50	40	JBGB	
CN(C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C(=O)Cc1ccc(N(CCCl)CCCl)cc1	6136028	AQYPAANHPJOGRZ-ZAWLATJESA-N	453.363	-0.593	50	40	JBGB	
CC1(C)O[C@H]2[C@@H](COC(=O)CI)O[C@H](n3ccc(=O)[nH]c3=O)[C@@H]2O1	5521334	LVZJECNKSGJVML-IGCXTIMSSA-N	452.201	-0.068	50	40	JBGB	
CC(=O)OC[C@H]1O[C@@H](NC(=O)NCCCl)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5409603	GQFJTCGYNCCKFO-OLMNGRFOSA-N	452.844	-0.393	50	40	JBGB	
Cc1ccc(S(=O)(=O)NNC(=O)c2cc(C)c(C)cc2NC[C@H](O)[C@H](O)[C@H](O)CO)cc1	4824116	ZYBNCSAEZLNEKI-ZCNNSNEGSA-N	467.544	-0.278	50	40	JBGB	
CC(=O)N[C@@H]1[C@H](OCCOCCCl)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	245230472	SLHJZADCDQQWCG-CWQOZTLDSA-N	453.872	-0.086	50	40	JBGB	
CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)Cn2nnc(-c3ccccc3)n2)cc1	9390375	VWUVRYQFAYEZPD-UHFFFAOYSA-N	486.514	-0.233	50	40	JBGB	
CCN(CC)C(=O)/C(C#N)=C/c1cc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]2O)c(O)c([N+](=O)[O-])c1	575231746	QFIJKZUWSRMQEH-AHRVFGRBSA-N	481.414	-0.653	50	40	JBGB	
COC(=O)CN1C(=O)/C(=N\NC(=O)CNC(=O)[C@@H]2COc3ccccc3O2)c2ccccc21	13766255	DNEYYYJYEVJFEB-MQPOEVEDSA-N	452.423	-0.017	50	40	JBGB	
C[C@@H](C(=O)NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O	12538164	VOPWNZKDLQMNRD-BMGDILEWSA-N	490.538	-0.192	50	40	JBGB	
COC(=O)CN1C(=O)/C(=N/NC(=O)CNC(=O)[C@H]2COc3ccccc3O2)c2ccccc21	100282923	DNEYYYJYEVJFEB-XWFHWFJUSA-N	452.423	-0.017	50	40	JBGB	
O=C(NNS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)c1cccc(S(=O)(=O)N2CCOCC2)c1	9384692	DAXPPCXGYAPOKF-UHFFFAOYSA-N	482.496	-0.235	50	40	JBGB	
COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN2CCOCC2)cc1OC	22002843	USQGADHZLDCTBO-UFFVCSGVSA-N	457.451	-0.154	50	40	JBGB	
CCOc1cc(/C=N/NC(=O)c2c(CN3CCCC3)nnn2-c2nonc2N)ccc1OCC(N)=O	25782992	XNIMXOUMTKXDTP-YSURURNPSA-N	498.504	-0.145	50	40	JBGB	
COc1ccc(C2=NNC(=O)[C@H]3NC(=O)C(C#N)=C(C(=O)NN)[C@@]23c2ccc(OC)cc2)cc1	1588935	DNRUFEUERKWSOE-XXBNENTESA-N	460.450	-0.216	50	40	JBGB	
O=C(C[C@@H]1CCS(=O)(=O)C1)NNS(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1	13004127	LBWKYFMDQLUCCW-NSHDSACASA-N	451.548	-0.738	50	40	JBGB	
COc1ccc(/C=N/NC(=O)c2c(CN3CCOCC3)nnn2-c2nonc2N)c(OC)c1	25782504	VMTGSPFAQJWPTE-UFFVCSGVSA-N	457.451	-0.154	50	40	JBGB	
CCN1CCN(Cc2c(C(=O)N/N=C3/C(=O)Nc4ccccc43)nnn2-c2nonc2N)CC1	19905430	BBGYGEUQTNJNBQ-UHFFFAOYSA-N	465.478	-0.544	50	40	JBGB	
CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1OCCOCCCl	245230474	SLHJZADCDQQWCG-MDMSPXHWSA-N	453.872	-0.086	50	40	JBGB	
O=C(N/N=C\c1ccc(O)c(S(=O)(=O)O)c1)C(=O)N/N=C/c1ccc(O)c(S(=O)(=O)O)c1	104378284	QSUYOHYKSJFDQT-ZZDPWUPLSA-N	486.440	-0.808	50	40	JBGB