smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc3c(c2)cc(B(O)O)n3C(=O)OC(C)(C)C)CC1	201300688	LVGLYSZJALKNOQ-UHFFFAOYSA-N	473.335	1.797	50	30	JDGC	
O=C(CI)N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O	31415510	ZLHGMGDCMSYZTR-QMMMGPOBSA-N	475.020	1.544	50	30	JDGC	
O=C(CSCCS(=O)(=O)c1ccccc1)NNS(=O)(=O)c1ccc(Cl)s1	2150397	YFAGIFBFPSPPDI-UHFFFAOYSA-N	455.004	1.918	50	30	JDGC	
CC(C)(C)[Si](C)(C)OC[C@@H]1O[C@H](n2cc(I)c(=O)[nH]c2=O)C[C@H]1O	203627068	OOAVDWDELLQGHO-WOPDTQHZSA-N	468.364	1.811	50	30	JDGC	
O=C(CCN1CCOCC1)OC[C@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1	95750398	HEXAGRVEIIBHSO-GOEBONIOSA-N	464.302	1.182	50	30	JDGC	
O=C(CCN1CCOCC1)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1	95750394	HEXAGRVEIIBHSO-GDBMZVCRSA-N	464.302	1.182	50	30	JDGC	
CN(C)c1c(I)ccc2c(S(=O)(=O)Nc3cccc(B(O)O)c3)cccc12	195803165	PDFOKGRHNRASDY-UHFFFAOYSA-N	496.135	1.991	50	30	JDGC	
CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc3cc(B(O)O)n(C(=O)OC(C)(C)C)c3c2)CC1	201300888	HATFYIYDEXBADO-UHFFFAOYSA-N	473.335	1.797	50	30	JDGC	
CC(C)C(=O)Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O[Si](C)(C)C(C)(C)C)c2[nH]1	196026544	HKUCCPHGYWSUOP-XWXWGSFUSA-N	467.599	1.355	50	30	JDGC	
CCCCC(=O)c1cc(B(O)O)c(F)c(B(OC(C)(C)C(C)(C)O)OC(C)(C)C(C)(C)O)c1	604934443	BPOQJMORAGOZMZ-UHFFFAOYSA-N	468.180	1.706	50	30	JDGC	
Cc1csc(Cn2nc(CC(=O)NNS(=O)(=O)c3ccccc3)c3ccccc3c2=O)n1	36049454	UCVAYJJUOYAERY-UHFFFAOYSA-N	469.548	1.762	50	30	JDGC	
O=C(Cn1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNC(=S)NC(=O)C1CC1	2145363	VFEZBXBTPINDBM-UHFFFAOYSA-N	481.382	1.810	50	30	JDGC	
O=C(CS(=O)(=O)c1ccc(C(F)(F)F)cn1)NNC(=O)NC(=O)c1ccccc1Cl	6238581	FSYUEUZZJNUGFP-UHFFFAOYSA-N	464.809	1.698	50	30	JDGC	
COCCOCCO[Si](CCCS)(OCCOCCOC)OCCOCCOC	196705266	RRBCERZNBADYMC-UHFFFAOYSA-N	460.662	1.284	50	30	JDGC	
O=C(CCN1CCOCC1)OC[C@H](NC(=O)C(Cl)Cl)[C@@H](O)c1ccc([N+](=O)[O-])cc1	95750396	HEXAGRVEIIBHSO-HOCLYGCPSA-N	464.302	1.182	50	30	JDGC	
O=C(O[Si](OC(=O)C(F)(F)F)(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)C(F)(F)F	197267320	VMDWRHNNZFIVTK-UHFFFAOYSA-N	480.142	1.844	50	30	JDGC	
CC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)c1ccc(C#Cc2ccc(B(O)O)cc2)cc1	2265362244	SHDIORFQHIQYCO-UHFFFAOYSA-N	466.192	1.594	50	30	JDGC	
CC(=O)O[C@H](CBr)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CBr)OC(C)=O	72400589	UKPLTNPGLVFJHC-AAVRWANBSA-N	476.114	1.503	50	30	JDGC	in-vitro
CC(C)(C)[Si](C)(C)OC[C@@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)C[C@H]1O	196494042	OOAVDWDELLQGHO-GRYCIOLGSA-N	468.364	1.811	50	30	JDGC	
Cc1cn([C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	196798356	UTPFWECPNPDNDI-GBEXAXCTSA-N	496.636	1.041	50	30	JDGC	
O=C(CNS(=O)(=O)c1cccc2nsnc12)NNC(=O)c1cccc(C(F)(F)F)c1	3180716	UCUHUQDPZYINIV-UHFFFAOYSA-N	459.431	1.450	50	30	JDGC	
CCOCCOCCO[Si](CCCN)(OCCOCCOCC)OCCOCCOCC	238790884	PSEYDFDQUJPHJH-UHFFFAOYSA-N	485.691	1.483	50	30	JDGC	
CC(=O)OC(COC(=O)c1ccc2c(c1)C(=O)OC2=O)COC(=O)c1ccc2c(c1)C(=O)OC2=O	100049104	OQOUNJQHPJEYQP-UHFFFAOYSA-N	482.353	1.253	50	30	JDGC	
CC(C)(C)[Si](C)(C)OC[C@@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)C[C@@H]1O	196494058	OOAVDWDELLQGHO-SDDRHHMPSA-N	468.364	1.811	50	30	JDGC	
COC(=O)c1ccc(S(=O)(=O)NNC(=O)c2cn3cc(C(F)(F)F)cc(Cl)c3n2)n1C	1029584	NTZIMPZIZITHBN-UHFFFAOYSA-N	479.824	1.755	50	30	JDGC	
COCO[C@H]1[C@@]2(COC(C)(C)O2)[C@H]2OC(C)(C)O[C@H]2[C@H]2O[C@@]12CI	2265352067	PBPNYXSYJUSZST-UYMWJTRMSA-N	456.273	1.604	50	30	JDGC	
Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)OO[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1	100056240	QAZYGQJBKASWPO-UNJWAJPSSA-N	485.848	1.441	50	30	JDGC	
CCNNC(=O)[C@H]1[C@@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2[C@@H](O)[C@@H]1CO)OCO3	1698409	CPTIBDHUFVHUJK-WWGKXEARSA-N	474.510	1.485	50	30	JDGC	in-man
Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)OO[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1	100056239	QAZYGQJBKASWPO-ZFORQUDYSA-N	485.848	1.441	50	30	JDGC	
COC(=O)c1ccc(S(=O)(=O)NNC(=O)COc2ccc(OC(F)(F)F)cc2)n1C	1029546	FOQXFNHMPXMSFJ-UHFFFAOYSA-N	451.379	1.099	50	30	JDGC	
O=C(CCN1CCOCC1)OC[C@@H](NC(=O)C(Cl)Cl)[C@@H](O)c1ccc([N+](=O)[O-])cc1	95750392	HEXAGRVEIIBHSO-ZBFHGGJFSA-N	464.302	1.182	50	30	JDGC	
O=C(NNC(=NS(=O)(=O)c1ccccc1)NNC(=O)c1ccc(F)cc1)c1ccc(F)cc1	12339758	BZJCJXRNFDYYDN-UHFFFAOYSA-N	473.461	1.879	50	30	JDGC	
O=C(CS(=O)(=O)c1ccc(C(F)(F)F)cn1)NNS(=O)(=O)c1cccc(C(F)(F)F)c1	6058932	JEIDQESXAHLDPH-UHFFFAOYSA-N	491.391	1.903	50	30	JDGC