smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(CCl)Nc1ccc(C#Cc2ccc(NC(=O)CCl)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1	584905541	KKVZAHKPXRPKDH-UHFFFAOYSA-N	521.356	1.934	50	30	KDGC	in-vitro
CC(=O)O[C@@H]([C@@H](O[C@@H](O)[C@H](OC(C)=O)[C@@H](O)[C@@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)OC(C)=O)[C@H](C=O)OC(C)=O	238791355	XEVCBDWILRPSMB-SUYSLKBTSA-N	756.988	1.742	50	30	KDGC	
C/C(=C(/CCO)SS/C(CCO)=C(/C=O)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N	100099347	WGGLPFWZMYFGFO-VHCHDEHKSA-N	576.705	1.453	50	30	KDGC	
COCCO[C@@H]1[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O	205249332	LGIQOBKWDIBJQN-VNSJUHMKSA-N	540.689	1.403	50	30	KDGC	
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CCl)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1	3921544	YPCKPOWJKPVJRQ-TZSSRYMLSA-N	561.971	1.248	50	30	KDGC	in-vitro
COCCOCCOCCO[Si](C)(C)OCCOCCOCCO[Si](C)(C)OCCOCCOCCOC	195768330	NTFILZVGGBFLNO-UHFFFAOYSA-N	590.856	1.849	50	30	KDGC	
C[C@H]1O[C@@H](n2c(N=[N+]=[N-])nc3c(N)ncnc32)[C@H](OOP(=O)(O)O)[C@@H]1Oc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	100090813	RJGMYABIKPHMAI-OUSFCYJCSA-N	599.326	1.849	50	30	KDGC	
COC(=O)[C@H](C)N[P@@](=O)(O)OOc1cccc([C@H]2O[C@@H](n3cc(/C=C/Br)c(=O)[nH]c3=O)C[C@@H]2O)c1OC	100135354	OPIODEGLOUMTNP-HCWQWOSISA-N	606.319	1.494	50	30	KDGC	
N=c1nc(O)n([C@@H]2CS[C@H](CSSC[C@@H]3O[C@H](n4cc(F)c(=N)nc4O)CS3)O2)cc1F	575346315	UGUCHLLKYOAVNO-NNYUYHANSA-N	524.622	1.986	50	30	KDGC	
CCCCCCCCC(=O)NCCNCCNCCNCCNCCC[Si](OCCOC)(OCCOC)OCCOC	195763466	CAFJZGRCRMKWIS-UHFFFAOYSA-N	623.953	1.530	50	30	KDGC	
CC(C)(C)[Si](OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)(c1ccccc1)c1ccccc1	196133617	XBWAOGQHAWZSOT-PTGPVQHPSA-N	505.651	1.604	50	30	KDGC	
CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(NCCSSc4ccc([N+](=O)[O-])cc4)C3=O)N1C[C@@H]1N[C@@H]12	100660029	ZNDJOCJUBZZAMN-USYHLRJESA-N	547.615	1.328	50	30	KDGC	
NNC(=O)COCCOCCOCCOC(=O)N(CCOCCOCCOCCOCCC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	2265366070	WAGHHFPAQAZFLL-WBUOHJPVSA-N	998.166	1.627	50	30	KDGC	
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)cc(B(O)O)n3C(=O)OC(C)(C)C)CC1	196930453	GHBMDYBVWIQCIF-UHFFFAOYSA-N	509.390	1.346	50	30	KDGC	
CCC[C@H](NC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1)C(=O)OCC	299754751	OHDBPWYAQGZIJS-FKBYEOEOSA-N	633.578	1.259	50	30	KDGC	
C=C(C)C(=O)OCCO[Si](OCCOC(=O)C(=C)C)(OCCOC(=O)C(=C)C)OCCOC(=O)C(=C)C	196715555	VICHSFFBPUZUOR-UHFFFAOYSA-N	544.626	1.966	50	30	KDGC	
[N-]=[N+]=NCCCNC(=O)CCSSCCNC(=O)CCOCCOCCOCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21	1857791749	FVMIKTRZXCSAEY-XLGIIRLISA-N	692.931	1.973	50	30	KDGC	
CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)OOO[P@@](=O)(O)OOOC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O	238791522	RROHBDXSLYPGSL-HSJNEKGZSA-N	985.790	1.532	50	30	KDGC	
CC[C@H](C)[C@H](NC(=O)NNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@H](C(=O)OC)C(C)C	95550984	ZLXFGUGFOLETFJ-POPCVQDUSA-N	804.991	1.066	50	30	KDGC	in-vitro
CC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)c1ccc(NC(=O)Nc2ccc(B(O)O)cc2)cc1	200339835	IFCLXJMRPPIMOO-UHFFFAOYSA-N	500.210	1.838	50	30	KDGC	
CC(=O)O[C@H]([C@H](C=O)OC(C)=O)[C@H](O[C@@H](O)[C@H](OC(C)=O)[C@@H](O)[C@@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)OC(C)=O	238791356	XEVCBDWILRPSMB-GLGCCTEKSA-N	756.988	1.742	50	30	KDGC	
O=C(O)CCSSCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	217421491	JHFNDTQMSDEJOG-WATLYSKOSA-N	654.874	1.257	50	30	KDGC