smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cn1c(CC(=O)NNC(=O)CCc2cn(Cc3ccc(Cl)cc3)c3ccccc23)nc2ccccc21	728017899	AWZZERKOQTVRHH-UHFFFAOYSA-N	500.002	4.552	50	20	KJGD	
N#CCCn1cc(/C=C(/C#N)C(=O)NCc2ccnc(N3CCCCC3)c2)c(-c2ccc(Cl)cc2)n1	916443820	HOIJOTIOUJVOHT-JWGURIENSA-N	500.006	4.726	50	20	KJGD	
O=C(CNC(=O)c1cccs1)NNC(=O)c1oc2ccccc2c1CSc1ccccc1Cl	751211187	DIAKYNGGGJTQNM-UHFFFAOYSA-N	500.001	4.631	50	20	KJGD	
Cc1ccc(C)c(-n2nc(C)c(/C=C(/C#N)c3nnc(N4CCOCC4)n3-c3ccccc3)c2Cl)c1	915851555	HFVOJVPJQOWWDU-PGMHBOJBSA-N	500.006	4.932	50	20	KJGD	
CC(C)(C)C(=O)OC[C@@H]1O[C@H](Br)[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C	2048529039	BSDBCYHGMPHOAL-JCECYMMASA-N	579.525	4.569	50	20	KJGD	
Cc1ccc(C2=CCN(C(=O)/C(C#N)=C\c3cn(CCC(N)=O)nc3-c3ccc(Cl)cc3)CC2)cc1	920852636	SEGNFADPUNWFPS-KQWNVCNZSA-N	500.002	4.610	50	20	KJGD	
N#CCCn1cc(/C=C(\C#N)C(=O)NCC2(c3ccc(Cl)cc3)CCOCC2)c(-c2ccccc2)n1	919877551	LRRILZZYYYYXIJ-OQKWZONESA-N	500.002	4.889	50	20	KJGD	
N#CCCn1cc(/C=C(/C#N)C(=O)NCC2(c3ccc(Cl)cc3)CCOCC2)c(-c2ccccc2)n1	919877552	LRRILZZYYYYXIJ-XLNRJJMWSA-N	500.002	4.889	50	20	KJGD	
O=C(NCc1noc(-c2cccs2)n1)NNC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1	745281861	ZYMRKFBPWMLHSW-UHFFFAOYSA-N	500.005	4.888	50	20	KJGD	
N#CCCn1cc(/C=C(/C#N)C(=O)N2CCC([C@H](O)c3ccccc3)CC2)c(-c2ccc(Cl)cc2)n1	914535988	BXCGNZGIAQNDLT-NVINZXKXSA-N	500.002	4.996	50	20	KJGD	
CCCOc1cc(-c2cc(-c3ccc(C(=O)NN)c(OCCC)c3)cc(-c3ccc(C(=O)NN)c(OCCC)c3)c2)ccc1C(=O)NN	2048532708	HWRNDPPRWVNCQH-UHFFFAOYSA-N	654.768	4.865	50	20	KJGD	
N#CCCn1cc(/C=C(\C#N)C(=O)NCc2ccnc(N3CCCCC3)c2)c(-c2ccc(Cl)cc2)n1	916443819	HOIJOTIOUJVOHT-CJLVFECKSA-N	500.006	4.726	50	20	KJGD	
O=C(CNC(=O)c1ccco1)NNC(=O)c1sc2ccccc2c1CSc1ccccc1Cl	726509192	LWYXMQNJBZSTHR-UHFFFAOYSA-N	500.001	4.631	50	20	KJGD	
N#CCCn1cc(/C=C(\C#N)C(=O)NCC2(c3cccc(Cl)c3)CCOCC2)c(-c2ccccc2)n1	919864130	HVLKJMDAGUTBHH-CJLVFECKSA-N	500.002	4.889	50	20	KJGD	
N#CCCn1cc(/C=C(\C#N)C(=O)NCc2cccnc2N2CCCCC2)c(-c2ccc(Cl)cc2)n1	921032726	ATFNBVBUKYAGRC-CJLVFECKSA-N	500.006	4.726	50	20	KJGD	
O=C(NNS(=O)(=O)c1csc(-c2ccccc2)n1)c1ccc(COc2ccc(Cl)cc2)cc1	730511945	DEHRLMYRRRQGSE-UHFFFAOYSA-N	500.001	4.666	50	20	KJGD	
N#CCCn1cc(/C=C(/C#N)C(=O)NCc2cccnc2N2CCCCC2)c(-c2ccc(Cl)cc2)n1	921032732	ATFNBVBUKYAGRC-JWGURIENSA-N	500.006	4.726	50	20	KJGD	
C[C@H](CCC(=O)NCC(=O)NCCOCCOCCOCCOCCOCCSSc1ccccn1)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	2048528759	CKHGMPKWHNQMSN-VBWTXMEESA-N	854.186	4.515	50	20	KJGD	
C[C@H](Nc1nc2ccccc2s1)C(=O)NNC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1	10672430	MDCBUSDLDMTSPG-LBPRGKRZSA-N	500.005	4.525	50	20	KJGD	
CC(C)O[Si](OC(C)C)(OC(C)C)c1ccc(-c2ccc([Si](OC(C)C)(OC(C)C)OC(C)C)cn2)nc1	1857783777	JTABWEWLYYZCEH-UHFFFAOYSA-N	564.872	4.985	50	20	KJGD	
COC(=O)CCN(CCC(=O)OC)c1ccc2nc3c4ccccc4c(=NC(=O)OC4CSSC4)cc-3oc2c1	1857792662	QWRRPWZVROMBLM-UHFFFAOYSA-N	581.672	4.819	50	20	KJGD	
N#CCCn1cc(/C=C(/C#N)C(=O)NCC2(c3cccc(Cl)c3)CCOCC2)c(-c2ccccc2)n1	919864131	HVLKJMDAGUTBHH-JWGURIENSA-N	500.002	4.889	50	20	KJGD	
N#CCCn1cc(/C=C(\C#N)C(=O)N2CCC([C@@H](O)c3ccccc3)CC2)c(-c2ccc(Cl)cc2)n1	914535990	BXCGNZGIAQNDLT-YSFSTTGISA-N	500.002	4.996	50	20	KJGD	
Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C(/C#N)c1nnc(N2CCOCC2)n1-c1ccccc1	915850993	OQWDRSGFJHFUGN-JWGURIENSA-N	500.006	4.683	50	20	KJGD	
O=C(NNC(=O)[C@@H]1CCCN(Cc2cccnc2)C1)c1cc(-c2ccccc2Cl)nc2ccccc12	749719166	NJOLUPCTSHWABD-HXUWFJFHSA-N	500.002	4.623	50	20	KJGD	
CCOC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc(NC(=O)CCCCCl)cc1)C2=O	85577569	CQEYGVVPQQVSNL-UHFFFAOYSA-N	525.005	4.608	50	20	KJGD	
O=C(CNC(=O)c1cccs1)NNC(=O)c1oc2ccccc2c1CSc1ccc(Cl)cc1	751211237	ORAKLVVKHGQQFR-UHFFFAOYSA-N	500.001	4.631	50	20	KJGD	
OB(O)c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(B(O)O)cc5)cc4)cc(-c4ccc(-c5ccc(B(O)O)cc5)cc4)c3)cc2)cc1	2048532889	JMQRJBCQEULTTG-UHFFFAOYSA-N	666.156	4.728	50	20	KJGD	
N#CCCn1cc(/C=C(\C#N)C(=O)NCC2(c3ccccc3)CCOCC2)c(-c2ccc(Cl)cc2)n1	915180536	OEZDZZYWJFTZHE-OQKWZONESA-N	500.002	4.889	50	20	KJGD	
N#CCCn1cc(/C=C(/C#N)C(=O)NCc2ccc(N3CCCCC3)nc2)c(-c2ccc(Cl)cc2)n1	918590329	JTNMCNYHWMOFCN-JCMHNJIXSA-N	500.006	4.726	50	20	KJGD	
C[C@@H](Nc1nc2ccccc2s1)C(=O)NNC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1	10672438	MDCBUSDLDMTSPG-GFCCVEGCSA-N	500.005	4.525	50	20	KJGD	
N#CCCn1cc(/C=C(\C#N)C(=O)N2CCC([C@H](O)c3ccccc3)CC2)c(-c2ccc(Cl)cc2)n1	914535989	BXCGNZGIAQNDLT-NWJPQEHXSA-N	500.002	4.996	50	20	KJGD	
CC(C)(C)C(=O)OC[C@H]1O[C@@H](Br)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C	118890937	BSDBCYHGMPHOAL-UYTYNIKBSA-N	579.525	4.569	50	20	KJGD	in-vitro
N#CCCn1cc(/C=C(/C#N)C(=O)NCC2(c3ccccc3)CCOCC2)c(-c2ccc(Cl)cc2)n1	915180537	OEZDZZYWJFTZHE-XLNRJJMWSA-N	500.002	4.889	50	20	KJGD	
N#CCCn1cc(/C=C(/C#N)C(=O)N2CCC([C@@H](O)c3ccccc3)CC2)c(-c2ccc(Cl)cc2)n1	914535987	BXCGNZGIAQNDLT-FXZFNGGHSA-N	500.002	4.996	50	20	KJGD	
Cc1ccc(C2=CCN(C(=O)/C(C#N)=C/c3cn(CCC(N)=O)nc3-c3ccc(Cl)cc3)CC2)cc1	920852642	SEGNFADPUNWFPS-XQNSMLJCSA-N	500.002	4.610	50	20	KJGD	
O=C(NNC(=O)[C@H]1CCCN(Cc2cccnc2)C1)c1cc(-c2ccccc2Cl)nc2ccccc12	749719164	NJOLUPCTSHWABD-FQEVSTJZSA-N	500.002	4.623	50	20	KJGD	
N#CCCn1cc(/C=C(\C#N)C(=O)NCc2ccc(N3CCCCC3)nc2)c(-c2ccc(Cl)cc2)n1	918590335	JTNMCNYHWMOFCN-PXLXIMEGSA-N	500.006	4.726	50	20	KJGD