Category

This is a category compound table for model Rat toxicity prediction with Predictive Clustering Trees.

IndexImageSMILESInChInameadrenal-gland-weight-increasedbody-weight-decreasedbone-marrowbrainclinchem-hepatotoxclinchem-nephrotoxcnsfemale-reproductive-organhaematology-anaemiahaematology-cellular-hemostasishaematology-plasmatic-hemostasishaematopoiesisintestinekidneykidney-weight-increasedliverliver-weight-increasedmale-accessory-glandmale-reproductive-organmale-reproductive-organ-spermmale-reproductive-organ-weight-decreasedmale-reproductive-organ-weight-increasedrbcspleenthymusthymus-weight-decreasedthyroid-glandwbc
37OCC1OC2OC7C(C(C(OC6C(C(C(OC5C(C(C(OC4C(C(C(OC3C(C(C(OC1C(C2O)O)OC3CO)O)O)OC4CO)O)O)OC5CO)O)O)OC6CO)O)O)OC7CO)O)OInChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2alpha-Cyclodextrinmissinginactivemissingmissingmissinginactivemissingmissingmissingmissingmissingmissinginactiveinactivemissinginactiveinactivemissingmissingmissingmissingmissinginactiveinactivemissingmissingmissinginactive
516OCC(OC(OC(C(C(C(OC(C(C(C(OC(C(C(C(OC(C(C(C(OC(C(C(C(OC(C(C(C(OC(C(C(C(O8)(O7))(O))(O))(C7(CO)))(O6))(O))(O))(C6(CO)))(O5))(O))(O))(C5(CO)))(O4))(O))(O))(C4(CO)))(O3))(O))(O))(C3(CO)))(O2))(O))(O))(C2(CO)))(O1))(O))(O))(C1(CO)))(C9(O)))(C8(C9(O)))InChI=1S/C48H80O40/c49-1-9-33-17(57)25(65)41(73-9)82-34-10(2-50)75-43(27(67)19(34)59)84-36-12(4-52)77-45(29(69)21(36)61)86-38-14(6-54)79-47(31(71)23(38)63)88-40-16(8-56)80-48(32(72)24(40)64)87-39-15(7-55)78-46(30(70)22(39)62)85-37-13(5-53)76-44(28(68)20(37)60)83-35-11(3-51)74-42(81-33)26(66)18(35)58/h9-72H,1-8H2gamma-Cyclodextrininactiveinactivemissingmissinginactivemissingmissingmissingmissingmissingmissingmissinginactivemissingmissingmissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissing
517C1(O)C(O)C(O)C(OC2C(O)C(O)C(OC3C(O)C(O)C(OC4C(O)C(O)C(OC5C(O)C(O)C(OC6C(O)C(O)C(OC7C(O)C(O)CC(CO)O7)C(CO)O6)C(CO)O5)C(CO)O4)C(CO)O3)C(CO)O2)C(CO)O1InChI=1S/C42H72O35/c43-2-9-1-10(50)17(51)37(65-9)72-31-12(4-45)67-39(25(59)19(31)53)74-33-14(6-47)69-41(27(61)21(33)55)76-35-16(8-49)71-42(29(63)23(35)57)77-34-15(7-48)70-40(28(62)22(34)56)75-32-13(5-46)68-38(26(60)20(32)54)73-30-11(3-44)66-36(64)24(58)18(30)52/h9-64H,1-8H2beta-Cyclodextrinmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingactivemissingmissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissingmissing
631C1[C@@H](OCC1)COInChI=1S/C5H10O2/c6-4-5-2-1-3-7-5/h5-6H,1-4H2/t5-/m1/s1Tetrahydro-2-furanmethanolmissingactivemissingactivemissinginactiveactiveinactivemissingactiveinactiveinactivemissinginactiveinactiveactiveinactiveinactiveactiveinactiveinactivemissingactiveinactiveinactiveinactivemissinginactive
673OCC1OC1InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2Glycidolmissingactivemissinginactivemissingmissingmissingmissingmissingmissingmissingmissingmissinginactivemissingmissingmissingmissinginactiveactivemissingmissingmissingmissinginactivemissingmissingmissing