smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCN(CC)CCOc1ccc(Nc2ccc(N)c3c2C(=O)c2ccccc2C3=O)cc1	38642493	SWPZMYAHSYKNAF-UHFFFAOYSA-N	429.520	4.508	10	30	IJCC	
O=S(=O)(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccc2nsnc12	1038755	PXGBGPDFFQASKO-UHFFFAOYSA-N	427.351	4.530	10	30	IJCC	
CCN(CC)c1ccc(/N=N/c2nc3ccc(S(C)(=O)=O)cc3s2)c(NC(C)=O)c1	33607596	WQMTZBFEBBDAAD-WCWDXBQESA-N	445.570	4.920	10	30	IJCC	
CC1=NN(c2ccccc2Cl)C(=O)[C@H]1/N=N/c1ccc2ccccc2c1S(=O)(=O)O	111407604	FQKMHNDGSRWNGL-CCWVLBSLSA-N	442.884	4.615	10	30	IJCC	
COc1ccc(CCN2C(=O)c3ccccc3N[C@@H]2c2ccc(N(C)C)cc2)cc1OC	1045543	IMCIRQLAJWFLMU-VWLOTQADSA-N	431.536	4.579	10	30	IJCC	
O=C1NC(=S)SC1=Cc1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1	2265279768	OPYQBYGZNMVQLE-UHFFFAOYSA-N	426.397	4.895	10	30	IJCC	
O=C(O)c1ccccc1/N=N/c1c(O)ccc(/N=N/c2cccc(S(=O)(=O)O)c2)c1O	44709879	UXXIRMYHJSNISR-DQPVQCHKSA-N	442.409	4.874	10	30	IJCC	
O=C1NC(=S)S/C1=C\c1cc([N+](=O)[O-])ccc1Sc1ccc(C(F)(F)F)cn1	12370130	BTRDSABWLMGZEK-SDQBBNPISA-N	443.453	4.649	10	30	IJCC	
CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(C)=O)ccc23)cc1	26842340	SWPICRJGDWAOAU-UHFFFAOYSA-N	434.521	4.852	10	30	IJCC	
CCN(C[C@H](COC)OC)c1ccc(/N=N/c2sc3cc(OC)ccc3[n+]2C)cc1	31351683	BZXAGUCSWZRSAU-LJQANCHMSA-N	429.566	4.638	10	30	IJCC	
O=C1NC(=S)S/C1=C/c1ccc(Sc2ccc(C(F)(F)F)cn2)c([N+](=O)[O-])c1	12370127	PTEBZDPUWVVWQU-WUXMJOGZSA-N	443.453	4.649	10	30	IJCC	
CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N4CCCC4)ccc32)cc1	38633329	WGFSNTKSRNEXLZ-UHFFFAOYSA-N	441.575	4.881	10	30	IJCC	
CCC(=O)Nc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3nc2c1	26844779	JLDRJBKWKCCLSW-UHFFFAOYSA-N	434.521	4.852	10	30	IJCC	
CN(C)c1ccc(N=Nc2ncc(Br)cc2Br)c(C(=O)O)c1	256013861	YOONCLASSITBNU-UHFFFAOYSA-N	428.084	4.786	10	30	IJCC	
CCN(CC[N+](C)(C)C[C@@H](C)O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1	31351339	BIOVUACJQYBICE-QOJBGXHZSA-N	434.948	4.947	10	30	IJCC	
CC(=O)OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1	30691716	OXAUOBQMCDIVPQ-IOXNKQMXSA-N	443.012	4.807	10	30	IJCC	in-man
COc1ccc(CCN2C(=O)c3ccccc3N[C@H]2c2ccc(N(C)C)cc2)cc1OC	1045544	IMCIRQLAJWFLMU-RUZDIDTESA-N	431.536	4.579	10	30	IJCC	
CC(C)OCCCNc1ccc(NCCCOC(C)C)c2c1C(=O)c1ccccc1C2=O	238790865	BZOWRBBZBSDGLK-UHFFFAOYSA-N	438.568	4.916	10	30	IJCC	
CCN(CC[N+](C)(C)C[C@H](C)O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2Cl)cc1	31351341	BIOVUACJQYBICE-FTOHGRHOSA-N	434.948	4.947	10	30	IJCC	
Cc1nnc(Sc2ncc([N+](=O)[O-])s2)n1-c1ccc(OCc2ccccc2)cc1	1324235	VCRUSJZSLNZBGD-UHFFFAOYSA-N	425.495	4.671	10	30	IJCC	
CC1=NN(c2ccccc2Cl)C(=O)[C@@H]1/N=N/c1ccc2ccccc2c1S(=O)(=O)O	111407599	FQKMHNDGSRWNGL-KGNHYALCSA-N	442.884	4.615	10	30	IJCC	
CCN(CC[n+]1ccccc1)c1ccc(/N=N/c2ccc(S(C)(=O)=O)cc2Cl)cc1	38646208	PXEXXIKPGNEHRR-OCOZRVBESA-N	443.980	4.973	10	30	IJCC	
CC(C)(c1ccccc1)c1ccc(OS(=O)(=O)C2=CC(=[N+]=[N-])C(=O)c3ccccc32)cc1	238791472	JESYNYNAHCTBAR-UHFFFAOYSA-N	444.512	4.629	10	30	IJCC	
CCOc1ccc2c(c1)sc(/N=N/c1ccc(N(CC)CC)cc1)[n+]2CCC(N)=O	4520863	GRHVXNUZXNMRCV-UHFFFAOYSA-O	426.566	4.725	10	30	IJCC	
O=[N+]([O-])c1cc(Cl)c(/N=N/c2ccc(N3CCS(=O)(=O)CC3)cc2)c(Cl)c1	31319279	LDQKKASRFRIRPV-FMQUCBEESA-N	429.285	4.552	10	30	IJCC	
CCN(C[C@@H](COC)OC)c1ccc(/N=N/c2sc3cc(OC)ccc3[n+]2C)cc1	31351680	BZXAGUCSWZRSAU-IBGZPJMESA-N	429.566	4.638	10	30	IJCC	
COC(=O)Nc1cccc2ccc(O)c(/N=N/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)c12	111905054	LYBKPNSXXPPSEH-QZQOTICOSA-N	427.329	4.661	10	30	IJCC