smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COC(=O)/C(=N/NC(=O)C[N+](C)(C)C)[C@H](C(=O)OC)C(=O)C(=O)Nc1ccccc1C(N)=O	5810130	GVVMBFATDTYERO-AWEZNQCLSA-O	464.455	-1.566	50	40	JAGB	
C[C@H](S[C@H](C)C(=O)NN=Cc1ccc(B(O)O)cc1)C(=O)NN=Cc1ccc(B(O)O)cc1	263599258	ISEBYVNBSCERKA-OKILXGFUSA-N	470.125	-1.843	50	40	JAGB	
N=c1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NN)C(=O)O)cc3)nc2c(N)[nH]1	504557614	CMXWZRAWJHTSQU-LBPRGKRZSA-N	454.451	-1.020	50	40	JAGB	in-vitro
O=C(CCSCCC(=O)N/N=C/[C@H](O)[C@H](O)[C@H](O)CO)N/N=C\[C@H](O)[C@H](O)[C@H](O)CO	38799046	ODMAAAWODVLJPX-RHWSZBCSSA-N	470.501	-5.146	50	40	JAGB	
Nc1nnnn1CC(=O)N/N=C/c1cc([N+](=O)[O-])c(N2CCOCC2)cc1N1CCOCC1	8397304	ALVLEMVELOWXQU-RGVLZGJSSA-N	460.455	-1.013	50	40	JAGB	
O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)NNCc1ccccc1	23468974	UESNMDPIGPIXFJ-UHFFFAOYSA-N	497.505	-1.948	50	40	JAGB	
CCOC(=O)NNC(=O)NP(=O)(NC(=O)NNC(=O)OCC)NC(=O)NNC(=O)OCC	100342491	AIWVESGHCFMUKG-UHFFFAOYSA-N	485.351	-1.025	50	40	JAGB	
OC[C@H]1O[C@@H](Oc2cccc(N=C=S)c2)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	100056893	FUWCMRQYLJXYNJ-BAGUKLQFSA-N	475.472	-2.576	50	40	JAGB	
COC(=O)CC(=O)N[C@@H](CSSC[C@H](NC(=O)CC(=O)OC)C(=O)OC)C(=O)OC	4286852	SQFVFCVNFIQROB-UWVGGRQHSA-N	468.506	-1.190	50	40	JAGB	
N[C@@H](CCC(=O)N[C@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O)C(=O)O)C(=O)O	16939905	GOZJYXJJQVGDOJ-AATLWQCWSA-N	498.536	-2.109	50	40	JAGB	in-man
Cn1cc([N+](=O)[O-])c(C(=O)NNC(=O)c2c(CN3CCOCC3)nnn2-c2nonc2N)n1	15188570	OLGBRVYWWDRVDC-UHFFFAOYSA-N	462.387	-2.219	50	40	JAGB	
N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O)C(=O)O)C(=O)O	4096164	GOZJYXJJQVGDOJ-XKNYDFJKSA-N	498.536	-2.109	50	40	JAGB	in-man
NNC(=O)[C@@H](CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	22065688	HSPKXSAOKRDPGW-SECBINFHSA-N	451.389	-4.326	50	40	JAGB	in-vitro
Cc1c(C(=O)NNC(=O)c2nn(C)cc2I)nnn1-c1nonc1N	2321985	DGTBOWMMJUYLLG-UHFFFAOYSA-N	458.180	-1.046	50	40	JAGB	
O=C(NNC(=O)c1csc(N2CCOCC2)n1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	12600459	VLFCFLMJFLTGFL-NSHDSACASA-N	470.533	-1.094	50	40	JAGB	
O=C(CCSCCC(=O)N/N=C\[C@H](O)[C@H](O)[C@H](O)CO)N/N=C\[C@H](O)[C@H](O)[C@H](O)CO	104379586	ODMAAAWODVLJPX-QWFUMYBJSA-N	470.501	-5.146	50	40	JAGB	
O=C(CCSCCC(=O)N/N=C/[C@H](O)[C@H](O)[C@H](O)CO)N/N=C/[C@H](O)[C@H](O)[C@H](O)CO	38799047	ODMAAAWODVLJPX-HFLOPMEGSA-N	470.501	-5.146	50	40	JAGB	
C[C@@H](S[C@H](C)C(=O)NN=Cc1ccc(B(O)O)cc1)C(=O)NN=Cc1ccc(B(O)O)cc1	263599259	ISEBYVNBSCERKA-ZIAGYGMSSA-N	470.125	-1.843	50	40	JAGB	
COC(=O)CC(=O)N[C@H](CSSC[C@@H](NC(=O)CC(=O)OC)C(=O)OC)C(=O)OC	4286860	SQFVFCVNFIQROB-NXEZZACHSA-N	468.506	-1.190	50	40	JAGB	
O=C(NNC(=O)c1csc(N2CCOCC2)n1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	10025667	VLFCFLMJFLTGFL-LLVKDONJSA-N	470.533	-1.094	50	40	JAGB	
N[C@@H](CCC(=O)N[C@H](CSSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O)C(=O)O)C(=O)O	4096167	GOZJYXJJQVGDOJ-AXTSPUMRSA-N	498.536	-2.109	50	40	JAGB	in-man
CC1=C(C(=O)NNC(=O)C[n+]2ccccc2)CC(C(=O)NNC(=O)C[n+]2ccccc2)=C(C)N1	104301522	PVHGDNNIHGPQAV-UHFFFAOYSA-P	465.514	-1.202	50	40	JAGB	
O=C(N[C@H](CO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl	77285607	UARPTSDFEIFMJP-PEXHWNMISA-N	499.256	-1.175	50	40	JAGB	in-vitro
C[C@H](S[C@@H](C)C(=O)NN=Cc1ccc(B(O)O)cc1)C(=O)NN=Cc1ccc(B(O)O)cc1	263599257	ISEBYVNBSCERKA-KBPBESRZSA-N	470.125	-1.843	50	40	JAGB	
CN(C)Cc1c(C(=O)N/N=C2\C(=O)N(CC(=O)O)c3ccccc32)nnn1-c1nonc1N	2421992	GFAIJBVVOLVDCA-MOSHPQCFSA-N	454.407	-1.141	50	40	JAGB	
NC(=O)NN=C1c2cc(S(=O)(=O)NCCO)ccc2-c2ccc(S(=O)(=O)NCCO)cc21	1956082	VXZNOIQBPJUPAE-UHFFFAOYSA-N	483.528	-1.371	50	40	JAGB	
COC(=O)/C(=N/NC(=O)C[N+](C)(C)C)[C@@H](C(=O)OC)C(=O)C(=O)Nc1ccccc1C(N)=O	5810133	GVVMBFATDTYERO-CQSZACIVSA-O	464.455	-1.566	50	40	JAGB	
NNC(=O)[C@H](CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	22065691	HSPKXSAOKRDPGW-VIFPVBQESA-N	451.389	-4.326	50	40	JAGB	in-vitro
Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1	6135118	YMXPPQXZMDWOKH-UHFFFAOYSA-N	477.503	-1.790	50	40	JAGB	
COC(=O)CC(=O)N[C@H](CSSC[C@H](NC(=O)CC(=O)OC)C(=O)OC)C(=O)OC	33376377	SQFVFCVNFIQROB-AOOOYVTPSA-N	468.506	-1.190	50	40	JAGB	
O=C(N[C@H](CO)[C@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl	77285604	DCHLHOYWKBFSDE-IHYHKNIHSA-N	499.256	-1.175	50	40	JAGB	in-vitro
CNC(=S)NNC(=O)NP(=O)(NC(=O)NNC(=S)NC)NC(=O)NNC(=S)NC	104082368	DKSIIBGSINRRNO-UHFFFAOYSA-N	488.522	-2.981	50	40	JAGB	
CN(C)S(=O)(=O)c1cccc(C(=O)NNC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1	12556478	QAKZEBDXZIQKEK-UHFFFAOYSA-N	463.476	-1.855	50	40	JAGB	
Nc1ncnc(NNC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1[N+](=O)[O-]	9391679	NZWBASSDIHWNMW-UHFFFAOYSA-N	480.463	-1.139	50	40	JAGB