smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cn1cc(/C(N)=N/O)c(=O)n(Cc2ccccc2)c1=O	4362454	MDBFHGDQGJWFLO-UHFFFAOYSA-N	274.280	-0.310	30	30	CBEC	
CC[C@](C)(O)[C@@H](N)C(=O)N/C=N/CCC[N+](C)(C)C	604934898	OVHHHCYADLQTQD-AAEUAGOBSA-O	273.401	-0.285	30	30	CBEC	
CCOc1nc(OC[C@H]2CO2)nc(OC[C@H]2CO2)n1	38611903	MABUNFPSJVOXHZ-HTQZYQBOSA-N	269.257	-0.175	30	30	CBEC	
O=C1C=Cc2nc(=C3N[C@H](C(=O)O)CS3)sc2=C1	255979882	IWJYWBVPCGUPLO-ZETCQYMHSA-N	280.330	-0.625	30	30	CBEC	
CCCn1c(=O)c(/C(N)=N/O)nn(-c2ccccc2)c1=O	4363398	HWPJIAGLNVRZSV-UHFFFAOYSA-N	289.295	-0.101	30	30	CBEC	
CCOC(=O)c1cnn(C)c1S(=O)(=O)/N=C(\O)OC	87492884	LESYFYPGPJQPKL-UHFFFAOYSA-N	291.285	-0.154	30	30	CBEC	
C=C1CC(NC(=O)NCCO)=CC=C1NC(=O)NCCO	238790857	YOAMMDGMFMLQEH-UHFFFAOYSA-N	296.327	-0.703	30	30	CBEC	
C=CCOc1nc(OCC=C)nc(N(CCO)CCO)n1	38643546	YAQKVHDUVGFABU-UHFFFAOYSA-N	296.327	-0.208	30	30	CBEC	
C=C(C)[C@H]1[C@@H]2OC(=O)[C@H]1[C@]1(O)[C@H]3O[C@H]3[C@]3(CO3)[C@]1(C)[C@@H]2O	95944556	CCAZWUJBLXKBAY-IEFWYSICSA-N	294.303	-0.618	30	30	CBEC	in-vitro
CCO/C(C)=N/OCC(=O)ON1C(=O)CCC1=O	137788269	JWVFJIBHWMWCHC-YRNVUSSQSA-N	258.230	-0.020	30	30	CBEC	
O=C(O)CSCC(=O)N[C@H](CCS)C(=O)O	65740761	JXVPSTRNHZDJFF-RXMQYKEDSA-N	267.328	-0.307	30	30	CBEC	in-vitro
C#CC(=O)OCC(C)(COC(=O)C#C)COC(=O)C#C	43328862	DRGLMVBUAVEDKH-UHFFFAOYSA-N	276.244	-0.478	30	30	CBEC	
NC1=CC=C2C=CC(=O)[C@@]13C(=O)[C@@H](S(=O)(=O)O)OC=C23	223706059	MNWINRPJBVNSGU-NEPJUHHUSA-N	295.272	-0.409	30	30	CBEC	
N#CCCNCCNCCNCCNCCC#N	22589780	LZRSZAAWHRMGRR-UHFFFAOYSA-N	252.366	-0.828	30	30	CBEC	
CC(=O)OC[C@]1(O)C=CC(=O)[C@@H]2OC(C)(C)O[C@@H]21	2265351874	LMNZBDLPRFWWEE-JBLDHEPKSA-N	256.254	-0.060	30	30	CBEC	
N#CCCNCCCNCCNCCCNCCC#N	34065008	SBZRWWFPJAPOKC-UHFFFAOYSA-N	280.420	-0.048	30	30	CBEC	
CCO[C@H](C)C(/C=N/NC(N)=S)=N/NC(N)=S	4897006	ARIFZLJIERKKEL-KDPPAYSISA-N	276.391	-0.580	30	30	CBEC	
Cn1nnc(NS(=O)(=O)c2ccc(C#N)cc2)n1	127344881	NFNYWFKKGSZCIA-UHFFFAOYSA-N	264.270	-0.117	30	30	CBEC	
O=CO[C@@H]1C(=O)C(=O)C(C2=CC=CCC2=O)=C(N=O)C1=O	100063075	ICWZLSGUCGIIGU-ZDUSSCGKSA-N	289.199	-0.275	30	30	CBEC	
CC[C@](C)(O)[C@H](N)C(=O)N/C=N/CCC[N+](C)(C)C	604934900	OVHHHCYADLQTQD-YPMHNXCESA-O	273.401	-0.285	30	30	CBEC	
C#CCOCCOCCOCCN1C(=O)C=CC1=O	200016354	BTQKXTYDMOEYNU-UHFFFAOYSA-N	267.281	-0.406	30	30	CBEC	
C#CCCCC(=O)Nc1nnc(S(N)(=O)=O)s1	584646377	BYSCAOCFAHVCOL-UHFFFAOYSA-N	274.327	-0.073	30	30	CBEC	
CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@@](C)([C@]34CO4)[C@@]2(CO)CC1	27655377	PXEBOIUZEXXBGH-HRJXPNSYSA-N	282.336	-0.017	30	30	CBEC	
CC(=O)N/C=N/NS(=O)(=O)c1ccc(N)cc1	33610326	UIYBBJNTRSQPLG-UHFFFAOYSA-N	256.287	-0.374	30	30	CBEC	
CC(=O)O[C@H]1[C@H](C#N)OC[C@@H](OC(C)=O)[C@@H]1OC(C)=O	33863	YJBGGXBOXBPJPU-USZNOCQGSA-N	285.252	-0.296	30	30	CBEC	
N#CC(=NOS(=O)(=O)c1ccccc1)C(N)=O	254794071	AOMNPLATGYNULW-UHFFFAOYSA-N	253.239	-0.243	30	30	CBEC	
Cc1cn([C@H]2C[C@H](C#N)[C@@H](CO)O2)c(=O)[nH]c1=O	5765074	LFAIUPXHKWZRNL-IWSPIJDZSA-N	251.242	-0.735	30	30	CBEC	
O=CO[C@H]1C(=O)C(=O)C(C2=CC=CCC2=O)=C(N=O)C1=O	100063078	ICWZLSGUCGIIGU-CYBMUJFWSA-N	289.199	-0.275	30	30	CBEC	
CNC(=S)N/N=C(C)/C(C)=N/NC(=S)NC	105350213	UTPYTEWRMXITIN-YDWXAUTNSA-N	260.392	-0.074	30	30	CBEC	
CC(=O)OC[C@]1(O)C=CC(=O)[C@@H]2OC(C)(C)O[C@H]21	2265351873	LMNZBDLPRFWWEE-HOSYDEDBSA-N	256.254	-0.060	30	30	CBEC	
CCOC(=O)N1CC[C@H](C(=O)NO)C2(C1)OCCO2	38637410	JHTKPBKBAXEUPX-MRVPVSSYSA-N	274.273	-0.287	30	30	CBEC	
O=C(NC1=CC(=O)[C@@H]2O[C@@H]2[C@H]1O)c1ccccc1O	255979727	IUOMATKBBPCLFR-SDDRHHMPSA-N	261.233	-0.283	30	30	CBEC	
CN1CC(=O)OB(c2ccnc(Cl)c2)OC(=O)C1	308298089	HCJBSZXARVCGNG-UHFFFAOYSA-N	268.465	-0.538	30	30	CBEC	
CC(=O)OC[C@@]1(O)C=CC(=O)[C@@H]2OC(C)(C)O[C@@H]21	2265351875	LMNZBDLPRFWWEE-NHCYSSNCSA-N	256.254	-0.060	30	30	CBEC	
O=C(NC1=CC(=O)[C@H]2O[C@H]2[C@@H]1O)c1ccccc1O	100231998	IUOMATKBBPCLFR-UTUOFQBUSA-N	261.233	-0.283	30	30	CBEC	
CC1(C)O[C@@H]2[C@@H](COS(C)(=O)=O)OC(=O)[C@]2(C)O1	223755220	JIWYXEOJWFRCAJ-BRDIYROLSA-N	280.298	-0.202	30	30	CBEC	
O=C(NC1=CC(=O)[C@@H]2O[C@H]2[C@H]1O)c1ccccc1O	100056713	IUOMATKBBPCLFR-SRVKXCTJSA-N	261.233	-0.283	30	30	CBEC	
COc1cc([B-]23OCC(C)(CO2)CO3)nc(OC)n1	206076764	VTEFYJWSNQZRQX-UHFFFAOYSA-N	267.070	-0.277	30	30	CBEC	
NC1=CC=C2C=CC(=O)[C@@]13C(=O)[C@H](S(=O)(=O)O)OC=C23	223706166	MNWINRPJBVNSGU-RYUDHWBXSA-N	295.272	-0.409	30	30	CBEC	
NC(=O)CC1=C(Cl)C(=O)C(CC(N)=O)=C(Cl)C1=O	111893801	QCPYFBKRROHRDY-UHFFFAOYSA-N	291.090	-0.125	30	30	CBEC	
CC(=O)O[C@@H]1CO[C@@H](C#N)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	15222147	YJBGGXBOXBPJPU-IRCOFANPSA-N	285.252	-0.296	30	30	CBEC	
C=CC(=O)NC(C)(C)CS(=O)(=O)OCCOCCO	38637573	SGIHMIJIJOLHAD-UHFFFAOYSA-N	295.357	-0.578	30	30	CBEC	
CC(=O)OC[C@@]1(O)C=CC(=O)[C@@H]2OC(C)(C)O[C@H]21	2265351876	LMNZBDLPRFWWEE-UMNHJUIQSA-N	256.254	-0.060	30	30	CBEC	
CCOC(=O)CN(CC(=O)OCC)C(=O)CC#N	1774020934	UTANMDPCOVUYJG-UHFFFAOYSA-N	256.258	-0.145	30	30	CBEC	
CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@](C)([C@@]2(CO)CC1)[C@@]31CO1	5440122	PXEBOIUZEXXBGH-GTJZFRISSA-N	282.336	-0.017	30	30	CBEC	
CN(C)C=NC(=O)c1cnn([C@@H]2CCS(=O)(=O)C2)c1	254751073	RRCIFBBZHAGPAN-SNVBAGLBSA-N	284.341	-0.027	30	30	CBEC	
O=C1C=Cc2nc(=C3N[C@@H](C(=O)O)CS3)sc2=C1	255979881	IWJYWBVPCGUPLO-SSDOTTSWSA-N	280.330	-0.625	30	30	CBEC	
C=CC(=O)NC(C)(C)CS(=O)(=O)OCCO	44709799	QFRFTEYGNDTAHA-UHFFFAOYSA-N	251.304	-0.594	30	30	CBEC	
CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	58548565	NIDYWHLDTIVRJT-LBELIVKGSA-N	278.345	-0.227	30	30	CBEC	
CC(C)O/C(O)=N/S(=O)(=O)N1CCNCC1	95883842	RBHQFGDRRNNURJ-UHFFFAOYSA-N	251.308	-0.525	30	30	CBEC	
CN(C)C=NC(=O)c1cnn([C@H]2CCS(=O)(=O)C2)c1	254751071	RRCIFBBZHAGPAN-JTQLQIEISA-N	284.341	-0.027	30	30	CBEC	
CC(=O)/N=C(\N/N=C1/C(=O)Nc2ccccc21)NC(C)=O	18126564	LASDJQZPJNAQSH-UHFFFAOYSA-N	287.279	-0.029	30	30	CBEC	
CCOC(=O)N1CC[C@@H](C(=O)NO)C2(C1)OCCO2	38637413	JHTKPBKBAXEUPX-QMMMGPOBSA-N	274.273	-0.287	30	30	CBEC	
C/N=C(\NC#N)NCCSCc1[nH]cnc1CO	31475550	JSTWNRREBFKXNZ-UHFFFAOYSA-N	268.346	-0.219	30	30	CBEC	
O=C(NC1=CC(=O)[C@@H]2O[C@H]2[C@@H]1O)c1ccccc1O	100867673	IUOMATKBBPCLFR-WOPDTQHZSA-N	261.233	-0.283	30	30	CBEC	
O=C(ON1C(=O)CCC1=O)O[C@@]12OCC[C@H]1[C@@H](O)CO2	115796411	YMJNUSRHPCRSJV-OKTBNZSVSA-N	287.224	-0.715	30	30	CBEC	
CCOc1nc(OC[C@@H]2CO2)nc(OC[C@@H]2CO2)n1	38611901	MABUNFPSJVOXHZ-YUMQZZPRSA-N	269.257	-0.175	30	30	CBEC	
Cn1c(I)c(C#N)c(=O)n(C)c1=O	238855017	QDHFQOPJUKRABQ-UHFFFAOYSA-N	291.048	-0.440	30	30	CBEC	
N=C(N=C(N)NP(=O)(O)O)NCc1ccccc1	4214960	VZIKPPVTSPAWEC-UHFFFAOYSA-N	271.217	-0.292	30	30	CBEC	in-man
CCCCCCCCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	100312994	UWPXUJJRQWODJN-REWJHTLYSA-N	291.388	-0.421	30	30	CBEC	
CCOC(=O)CN1C(=O)CSC1=Nn1cnnc1	254409249	WQIVYPUAAHMEBH-UHFFFAOYSA-N	269.286	-0.464	30	30	CBEC	
CC(C)(O)C(C)(C)OB(O)c1c[nH]c(=N)c(C#N)c1	2265384483	KAKNAKIQZTUTPF-UHFFFAOYSA-N	263.106	-0.381	30	30	CBEC	
CCOc1nc(OC[C@@H]2CO2)nc(OC[C@H]2CO2)n1	38611902	MABUNFPSJVOXHZ-OCAPTIKFSA-N	269.257	-0.175	30	30	CBEC	
COC(=O)N[C@@H]1[C@@H]2O[C@@H]2[C@H](O)[C@H]2OC(C)(C)O[C@@H]12	2265351705	IJUPGPWWFKTIIV-VKHFAMPOSA-N	259.258	-0.627	30	30	CBEC