smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(C)(C)OC(=O)NCC(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O 217358986 JCDVXIPESUHXEV-QVDPWDGTSA-N 337.325 -2.146 70 40 EAIB O=C(Cn1cnnn1)N1CCN(c2cc(-n3cncn3)ncn2)CC1 218637544 RRLQLOHPNSNQNQ-UHFFFAOYSA-N 341.339 -1.607 70 40 EAIB CC12CN3CC(C)(CN(C1)C3[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)C2=O 217410744 RNZZLJJRTGHUGN-FSHGMNJXSA-N 330.381 -3.025 70 40 EAIB O=C(NCCn1nc(-n2cncn2)ccc1=O)c1ccc(=O)[nH]n1 217548775 JEVRRLWTBQTJAZ-UHFFFAOYSA-N 328.292 -1.663 70 40 EAIB O=C1[C@H]2[C@H]3C=C[C@H]([C@@H]4C(=O)N(CCO)C(=O)[C@@H]43)[C@H]2C(=O)N1CCO 217506977 IYRBGBHQRCADLS-KUDAMMAASA-N 334.328 -2.011 70 40 EAIB O=C1[C@@H]2[C@H](C(=O)N1CCO)[C@@H]1C=C[C@H]2[C@H]2C(=O)N(CCO)C(=O)[C@H]12 217507071 IYRBGBHQRCADLS-OHUUWBQVSA-N 334.328 -2.011 70 40 EAIB O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]2C(=O)N1CCO)[C@H]1C(=O)N(CCO)C(=O)[C@@H]31 217506875 IYRBGBHQRCADLS-LIPDQUKKSA-N 334.328 -2.011 70 40 EAIB