EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@H](/C=C/C(C)C)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C
InChI: InChI=1S/C26H38O2/c1-16(2)6-7-17(3)21-10-11-22-20-9-8-18-14-19(27)12-13-25(18,4)24(20)23(28)15-26(21,22)5/h6-7,12-14,16-17,20-24,28H,8-11,15H2,1-5H3/b7-6+/t17-,20+,21-,22+,23+,24-,25+,26-/m1/s1
SMILES: C[C@@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)[C@H]3CN4CCN(CC4)C5=CC=CC=C5F)C
InChI: InChI=1S/C25H33FN2O2/c1-17-6-5-9-25(2)15-23-18(14-20(17)25)19(24(29)30-23)16-27-10-12-28(13-11-27)22-8-4-3-7-21(22)26/h3-4,7-8,14,17-19,23H,5-6,9-13,15-16H2,1-2H3/t17-,18-,19+,23-,25-/m1/s1
SMILES: CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC.CS(=O)(=O)O.C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54
InChI: InChI=1S/C21H21ClN4OS.C19H26N2S.CH4O3S/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21;1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21;1-5(2,3)4/h1-4,11,13H,5-10,12H2,(H,23,27);4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3;1H3,(H,2,3,4)/t;13-,16-,18-;/m.1./s1
SMILES: C/C=C(/C)\C(=O)O[C@H]1[C@H](C[C@@H]2[C@]([C@H]1OC(=O)[C@](C3=CC=CC=C3)(C(F)(F)F)OC)(O2)C)C(=C)C(CC(C(C)(C)O)O)OC(=O)/C(=C\C)/C
InChI: InChI=1S/C35H45F3O10/c1-10-19(3)29(40)45-24(18-25(39)32(6,7)43)21(5)23-17-26-33(8,48-26)28(27(23)46-30(41)20(4)11-2)47-31(42)34(44-9,35(36,37)38)22-15-13-12-14-16-22/h10-16,23-28,39,43H,5,17-18H2,1-4,6-9H3/b19-10-,20-11-/t23-,24?,25?,26-,27+,28+,33-,34-/m1/s1
SMILES: C[C@H]1[C@@H]2[C@H](C[C@]3(C(=O)CCC(=C3[C@@H]2OC1=O)C)C)O
InChI: InChI=1S/C15H20O4/c1-7-4-5-10(17)15(3)6-9(16)11-8(2)14(18)19-13(11)12(7)15/h8-9,11,13,16H,4-6H2,1-3H3/t8-,9-,11+,13+,15-/m0/s1
SMILES: CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)CNCC4=CC(=C(C(=C4)OC)OC)OC)C
InChI: InChI=1S/C30H43NO3/c1-20(2)22-9-11-24-23(17-22)10-12-27-29(3,13-8-14-30(24,27)4)19-31-18-21-15-25(32-5)28(34-7)26(16-21)33-6/h9,11,15-17,20,27,31H,8,10,12-14,18-19H2,1-7H3/t27-,29-,30+/m0/s1
SMILES: C/C(=N\NC(=O)N)/CC[C@@H]1[C@@]2(CCCC([C@@H]2CC[C@@]1(C)O)(C)C)C
InChI: InChI=1S/C19H35N3O2/c1-13(21-22-16(20)23)7-8-15-18(4)11-6-10-17(2,3)14(18)9-12-19(15,5)24/h14-15,24H,6-12H2,1-5H3,(H3,20,22,23)/b21-13+/t14-,15+,18+,19+/m0/s1
SMILES: COC(=O)C1=C(SC2=C1CCCCC2)NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-]
InChI: InChI=1S/C19H25NO5S/c1-25-19(24)15-13-9-3-2-4-10-14(13)26-17(15)20-16(21)11-7-5-6-8-12(11)18(22)23/h11-12H,2-10H2,1H3,(H,20,21)(H,22,23)/p-1/t11-,12-/m0/s1
SMILES: [2H]C1=NC2=C(C(=N1)Cl)N=C(N2[C@H]3[C@H]4[C@@H]([C@H](O3)COC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)OC(O4)(C)C)[Si](CC)(CC)CC
InChI: InChI=1S/C38H43ClN4O4Si/c1-6-48(7-2,8-3)36-42-30-33(39)40-25-41-34(30)43(36)35-32-31(46-37(4,5)47-32)29(45-35)24-44-38(26-18-12-9-13-19-26,27-20-14-10-15-21-27)28-22-16-11-17-23-28/h9-23,25,29,31-32,35H,6-8,24H2,1-5H3/t29-,31-,32-,35-/m1/s1/i25D
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)[C@H](C)NS(=O)(=O)/C=C/C2=CC=CC=C2
InChI: InChI=1S/C20H28N2O5S/c1-15-8-6-7-11-18(15)21-19(23)14-27-20(24)16(2)22-28(25,26)13-12-17-9-4-3-5-10-17/h3-5,9-10,12-13,15-16,18,22H,6-8,11,14H2,1-2H3,(H,21,23)/b13-12+/t15-,16+,18+/m1/s1
SMILES: CCCC(=O)O[C@H]1[C@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(OCOC(=O)C)OCOC(=O)C)OC(=O)CCC)OP(=O)(OCOC(=O)C)OCOC(=O)C)OP(=O)(OCOC(=O)C)OCOC(=O)C)OC(=O)CCC
InChI: InChI=1S/C36H57O30P3/c1-10-13-28(43)61-31-32(62-29(44)14-11-2)35(65-68(47,57-18-51-24(6)39)58-19-52-25(7)40)36(66-69(48,59-20-53-26(8)41)60-21-54-27(9)42)33(63-30(45)15-12-3)34(31)64-67(46,55-16-49-22(4)37)56-17-50-23(5)38/h31-36H,10-21H2,1-9H3/t31-,32+,33-,34+,35+,36+/m0/s1
SMILES: CCCCCCCCCCCC(=O)N(CC1=CC=CC2=CC=CC=C21)[C@H]3CC(=NOC)C4=C[C@@H]([C@H]([C@H]5[C@@H]4[C@@]3(OC6=C5C=C(C=C6)OC7=CC=CC(=C7)C=O)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C58H74N2O8/c1-4-6-7-8-9-10-11-12-13-30-55(64)60(40-45-26-21-25-43-23-14-15-28-48(43)45)54-39-52(59-65-3)50-37-44(24-16-18-33-61)49(29-17-19-34-62)56-51-38-47(67-46-27-20-22-42(36-46)41-63)31-32-53(51)68-58(54,57(50)56)66-35-5-2/h5,14-15,20-23,25-28,31-32,36-38,41,44,49,54,56-57,61-62H,2,4,6-13,16-19,24,29-30,33-35,39-40H2,1,3H3/t44-,49+,54-,56+,57+,58+/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)O[C@@H]2CC[C@@]3([C@@H](C2)CC[C@H]4[C@@H]3CC[C@]5([C@H]4CC[C@@H]5C(C)CCCC(C)C)C)C
InChI: InChI=1S/C34H54O3S/c1-23(2)8-7-9-25(4)30-16-17-31-29-15-12-26-22-27(37-38(35,36)28-13-10-24(3)11-14-28)18-20-33(26,5)32(29)19-21-34(30,31)6/h10-11,13-14,23,25-27,29-32H,7-9,12,15-22H2,1-6H3/t25?,26-,27-,29-,30-,31+,32+,33-,34-/m1/s1
SMILES: C1[C@@H]2C[C@H]([C@H]1C=C2)/C=C(\C#N)/C3=NC4=CC=CC=C4N3
InChI: InChI=1S/C17H15N3/c18-10-14(9-13-8-11-5-6-12(13)7-11)17-19-15-3-1-2-4-16(15)20-17/h1-6,9,11-13H,7-8H2,(H,19,20)/b14-9+/t11-,12+,13+/m1/s1
SMILES: C[Si](C)(C)OC1(CCCCC1=O)[C@H]2[C@@H]3CS[C@H](N3C(=O)N2CC4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C27H34N2O3SSi/c1-34(2,3)32-27(17-11-10-16-23(27)30)24-22-19-33-25(21-14-8-5-9-15-21)29(22)26(31)28(24)18-20-12-6-4-7-13-20/h4-9,12-15,22,24-25H,10-11,16-19H2,1-3H3/t22-,24+,25-,27?/m0/s1
SMILES: CCS[C@@H]1[C@@H]([C@@H]2[C@H](O1)[C@H]3COP(=S)(O3)O2)OC(=O)C4=CC(=CC=C4)C(=O)O[C@@H]5[C@@H]6[C@@H]([C@H]7COP(=S)(O7)O6)O[C@@H]5SCC
InChI: InChI=1S/C24H28O12P2S4/c1-3-41-23-19(17-15(31-23)13-9-27-37(39,33-13)35-17)29-21(25)11-6-5-7-12(8-11)22(26)30-20-18-16(32-24(20)42-4-2)14-10-28-38(40,34-14)36-18/h5-8,13-20,23-24H,3-4,9-10H2,1-2H3/t13-,14-,15-,16-,17+,18+,19-,20-,23-,24-,37?,38?/m1/s1
SMILES: C[C@]12CCC(=O)N([C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3[C@@H](C[C@@H]4O)OC)C)C
InChI: InChI=1S/C20H33NO3/c1-19-10-8-17(23)21(3)15(19)6-5-12-13(19)7-9-20(2)16(22)11-14(24-4)18(12)20/h12-16,18,22H,5-11H2,1-4H3/t12-,13+,14-,15-,16+,18-,19-,20-/m1/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)NC(=O)[C@@H]4CCCN4C(=O)C(F)(F)F)CSC5=NC(=C(O5)C6=CC=CC=C6)C7=CC=CC=C7
InChI: InChI=1S/C41H38F3N3O6S/c1-25-33(24-54-40-46-34(27-10-4-2-5-11-27)36(53-40)28-12-6-3-7-13-28)51-38(52-35(25)29-19-17-26(23-48)18-20-29)30-14-8-15-31(22-30)45-37(49)32-16-9-21-47(32)39(50)41(42,43)44/h2-8,10-15,17-20,22,25,32-33,35,38,48H,9,16,21,23-24H2,1H3,(H,45,49)/t25-,32-,33+,35+,38+/m0/s1
SMILES: B1(OC2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@@H](C4=CC=CC=C4)OC
InChI: InChI=1S/C18H25BO3/c1-17(2)13-10-14(17)18(3)15(11-13)21-19(22-18)16(20-4)12-8-6-5-7-9-12/h5-9,13-16H,10-11H2,1-4H3/t13-,14-,15?,16+,18-/m0/s1
SMILES: C1[C@H]([C@H]2[C@@H]([C@H]([C@@H](O2)OC[C@H]([C@H]3[C@@H]([C@H]([C@@H](O3)OC[C@H]([C@H]4[C@@H]([C@H]([C@H](O1)O4)O)O)O)O)O)O)O)O)O
InChI: InChI=1S/C18H30O15/c19-4-1-28-16-10(25)8(23)14(32-16)5(20)2-30-18-12(27)9(24)15(33-18)6(21)3-29-17-11(26)7(22)13(4)31-17/h4-27H,1-3H2/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-/m1/s1
SMILES: C[C@H]1CCC2C(C(=O)O[C@]23C1CC[C@@]4([C@H]3O4)C)CN5CCCCC5
InChI: InChI=1S/C20H31NO3/c1-13-6-7-16-14(12-21-10-4-3-5-11-21)17(22)23-20(16)15(13)8-9-19(2)18(20)24-19/h13-16,18H,3-12H2,1-2H3/t13-,14?,15?,16?,18+,19+,20+/m0/s1
SMILES: C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)CC(=O)OCC(=O)NC3=CC=CC=C3OC(F)F
InChI: InChI=1S/C19H18F2N2O6/c20-19(21)29-14-8-4-3-7-13(14)22-15(24)10-28-16(25)9-23-17(26)11-5-1-2-6-12(11)18(23)27/h1-4,7-8,11-12,19H,5-6,9-10H2,(H,22,24)/t11-,12-/m1/s1
SMILES: CC[C@]1([C@H]2[C@@H]([C@@H](N1)C3=CC=CS3)C(=O)N(C2=O)CC)C(=O)OCC
InChI: InChI=1S/C17H22N2O4S/c1-4-17(16(22)23-6-3)12-11(14(20)19(5-2)15(12)21)13(18-17)10-8-7-9-24-10/h7-9,11-13,18H,4-6H2,1-3H3/t11-,12-,13-,17-/m0/s1
SMILES: C[C@H]1CCCC[C@H]1N2C(=O)C(=O)N(C2=O)CC(=O)NC3=CC=C(C=C3)OC
InChI: InChI=1S/C19H23N3O5/c1-12-5-3-4-6-15(12)22-18(25)17(24)21(19(22)26)11-16(23)20-13-7-9-14(27-2)10-8-13/h7-10,12,15H,3-6,11H2,1-2H3,(H,20,23)/t12-,15+/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@]5(C4)CC(=O)OC5=O)C)C
InChI: InChI=1S/C30H48O3/c1-19(2)7-6-8-20(3)23-11-12-24-22-10-9-21-17-30(18-26(31)33-27(30)32)16-15-28(21,4)25(22)13-14-29(23,24)5/h19-25H,6-18H2,1-5H3/t20-,21+,22+,23-,24+,25+,28+,29-,30-/m1/s1
SMILES: COC1=C(C=C(C=C1)C2(C[C@H]3CC(C[C@H]3C2)C(=O)O)C#N)OCCCCSC
InChI: InChI=1S/C22H29NO4S/c1-26-19-6-5-18(11-20(19)27-7-3-4-8-28-2)22(14-23)12-16-9-15(21(24)25)10-17(16)13-22/h5-6,11,15-17H,3-4,7-10,12-13H2,1-2H3,(H,24,25)/t15?,16-,17+,22?
SMILES: C[C@H]1CC[C@@]2([C@H](C3C(O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CCC(=O)C6)C)C)C)OC1
InChI: InChI=1S/C27H40O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-16,18-21,23-24H,5-14H2,1-4H3/t15-,16-,18+,19-,20-,21+,23?,24?,25+,26-,27+/m0/s1
SMILES: CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)C5=CC6=C(C=C5Cl)OCO6
InChI: InChI=1S/C37H45ClN4O6/c1-37(2,3)40-36(46)30-21-42(29-19-33-32(18-28(29)38)47-22-48-33)14-13-41(30)20-26(43)16-25(15-23-9-5-4-6-10-23)35(45)39-34-27-12-8-7-11-24(27)17-31(34)44/h4-12,18-19,25-26,30-31,34,43-44H,13-17,20-22H2,1-3H3,(H,39,45)(H,40,46)/t25-,26+,30+,31-,34+/m1/s1
SMILES: C1C[C@H]2C[C@H]1C[C@@H]2CC(=O)OCC(=O)NC3=CC(=C(C=C3Cl)Cl)Cl
InChI: InChI=1S/C17H18Cl3NO3/c18-12-6-14(20)15(7-13(12)19)21-16(22)8-24-17(23)5-11-4-9-1-2-10(11)3-9/h6-7,9-11H,1-5,8H2,(H,21,22)/t9-,10-,11+/m0/s1
SMILES: C[C@H]1CC2=C([C@@H](C(=C(N2)C)C(=O)OC(C)C)C3=CC(=C(C=C3)Cl)Cl)C(=O)[C@@H]1C(=O)OC
InChI: InChI=1S/C23H25Cl2NO5/c1-10(2)31-23(29)18-12(4)26-16-8-11(3)17(22(28)30-5)21(27)20(16)19(18)13-6-7-14(24)15(25)9-13/h6-7,9-11,17,19,26H,8H2,1-5H3/t11-,17+,19+/m0/s1
SMILES: CC1(O[C@@H]([C@@H](O1)[C@@H](COCC2=CC=CC=C2)O)C#N)C
InChI: InChI=1S/C15H19NO4/c1-15(2)19-13(8-16)14(20-15)12(17)10-18-9-11-6-4-3-5-7-11/h3-7,12-14,17H,9-10H2,1-2H3/t12-,13-,14+/m1/s1
SMILES: CN(C)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N3C(=O)[C@H]4CC=C5[C@H]([C@H]4C3=O)C[C@H]6C(=O)N(C(=O)[C@]6([C@H]5C=CC7=CC(=C(C=C7)O)OC)C8=CC=C(C=C8)Cl)NC9=C(C=C(C=N9)C(F)(F)F)Cl
InChI: InChI=1S/C49H40Cl2F3N7O6/c1-59(2)32-14-10-30(11-15-32)56-57-31-12-16-33(17-13-31)60-44(63)35-19-18-34-36(42(35)46(60)65)24-38-45(64)61(58-43-39(51)23-28(25-55-43)49(52,53)54)47(66)48(38,27-6-8-29(50)9-7-27)37(34)20-4-26-5-21-40(62)41(22-26)67-3/h4-18,20-23,25,35-38,42,62H,19,24H2,1-3H3,(H,55,58)/t35-,36+,37-,38-,42-,48-/m0/s1
SMILES: CC1=C(C=CC(=C1)F)NC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C17H17FN2O3/c1-10-8-11(18)6-7-14(10)19-15(21)9-20-16(22)12-4-2-3-5-13(12)17(20)23/h2-3,6-8,12-13H,4-5,9H2,1H3,(H,19,21)/t12-,13-/m0/s1
SMILES: C[C@H](C1=CC=CC=C1)NC(=O)N2C3=C(C=C(C=C3)C#CCC(C(=O)OC)C(=O)OC)[C@@]4(C2=O)[C@H]([C@@H]5C(=O)O[C@H]([C@H](N5[C@H]4C6=CC=CC=C6OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)NCC=C
InChI: InChI=1S/C55H52N4O11/c1-5-30-56-49(61)44-46-52(64)70-47(38-23-13-8-14-24-38)45(37-21-11-7-12-22-37)59(46)48(39-25-15-16-27-43(39)69-32-31-60)55(44)41-33-35(18-17-26-40(50(62)67-3)51(63)68-4)28-29-42(41)58(53(55)65)54(66)57-34(2)36-19-9-6-10-20-36/h5-16,19-25,27-29,33-34,40,44-48,60H,1,26,30-32H2,2-4H3,(H,56,61)(H,57,66)/t34-,44-,45-,46-,47+,48+,55-/m1/s1
SMILES: CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=O)C4)C)C)C(C)C
InChI: InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,24-27H,7,11-18H2,1-6H3/b9-8+/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1
SMILES: CC1=C(C=C(C=C1)OC2=CC3=C(C=C2)O[C@@]4([C@H](CC(=NOC5CCCCO5)C6=C[C@@H]([C@H]([C@H]3[C@@H]64)CCCCO)CCCCO)N(CC7=CC8=C(C=C7)OCO8)C(=O)OCCC=C)OCC=C)C
InChI: InChI=1S/C53H66N2O11/c1-5-7-26-60-52(58)55(33-37-18-21-46-47(29-37)62-34-61-46)48-32-44(54-66-49-16-10-13-27-59-49)42-30-38(14-8-11-23-56)41(15-9-12-24-57)50-43-31-40(64-39-19-17-35(3)36(4)28-39)20-22-45(43)65-53(48,51(42)50)63-25-6-2/h5-6,17-22,28-31,38,41,48-51,56-57H,1-2,7-16,23-27,32-34H2,3-4H3/t38-,41+,48-,49?,50+,51+,53+/m0/s1
SMILES: CN(C)[C@@H](CNC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)C3=CC=CC=C3OC
InChI: InChI=1S/C22H31N3O4/c1-24(2)18(17-10-6-7-11-19(17)29-3)14-23-20(26)12-13-25-21(27)15-8-4-5-9-16(15)22(25)28/h6-7,10-11,15-16,18H,4-5,8-9,12-14H2,1-3H3,(H,23,26)/t15-,16-,18-/m0/s1
SMILES: CC/C=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)Cl)C(=O)O
InChI: InChI=1S/C15H15ClN4O4S2/c1-2-3-6(8-5-26-15(17)18-8)11(21)19-9-12(22)20-10(14(23)24)7(16)4-25-13(9)20/h3,5,9,13H,2,4H2,1H3,(H2,17,18)(H,19,21)(H,23,24)/b6-3-/t9-,13-/m1/s1
SMILES: CC1=C(SC2=C1C=C(C=C2)Cl)C3=NN(C(=C3)N4C(=O)[C@@H]5C[C@H]6[C@@H]7[C@H](CC=C6[C@@H]([C@@]5(C4=O)C)C8=C(C(=CC=C8)OC)O)C(=O)N(C7=O)CCCC(=O)O)C
InChI: InChI=1S/C39H37ClN4O8S/c1-18-23-15-19(40)10-13-28(23)53-34(18)26-17-29(42(3)41-26)44-36(49)25-16-24-20(11-12-21-31(24)37(50)43(35(21)48)14-6-9-30(45)46)32(39(25,2)38(44)51)22-7-5-8-27(52-4)33(22)47/h5,7-8,10-11,13,15,17,21,24-25,31-32,47H,6,9,12,14,16H2,1-4H3,(H,45,46)/t21-,24+,25-,31-,32+,39+/m0/s1
SMILES: CC1(OC[C@H](O1)[C@H]2[C@@H]([C@H]3CCCCN3O2)C(=O)OC)C
InChI: InChI=1S/C14H23NO5/c1-14(2)18-8-10(19-14)12-11(13(16)17-3)9-6-4-5-7-15(9)20-12/h9-12H,4-8H2,1-3H3/t9-,10+,11-,12+/m1/s1
SMILES: CC(=O)OC[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC(C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C18H28O10/c1-9(19)23-8-13-14(24-10(2)20)15(25-11(3)21)16(26-12(4)22)17(27-13)28-18(5,6)7/h13-17H,8H2,1-7H3/t13-,14+,15-,16-,17-/m0/s1
SMILES: CC(=O)OC[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C)C)C(=C)CBr
InChI: InChI=1S/C34H53BrO4/c1-21(19-35)24-11-16-34(20-38-22(2)36)18-17-32(7)25(29(24)34)9-10-27-31(6)14-13-28(39-23(3)37)30(4,5)26(31)12-15-33(27,32)8/h24-29H,1,9-20H2,2-8H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1
SMILES: CC(=O)C1=CC2=C(C=C1)N[C@@H]([C@@H]3[C@H]2C=CC3)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C20H18ClNO/c1-12(23)14-7-10-19-18(11-14)16-3-2-4-17(16)20(22-19)13-5-8-15(21)9-6-13/h2-3,5-11,16-17,20,22H,4H2,1H3/t16-,17+,20-/m1/s1
SMILES: C[C@@H]1[C@@H](C[C@H](N2[C@H]1COC2=O)C(=O)OC)OCC3=CC=CC=C3
InChI: InChI=1S/C17H21NO5/c1-11-14-10-23-17(20)18(14)13(16(19)21-2)8-15(11)22-9-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3/t11-,13-,14-,15+/m0/s1
SMILES: B(C1=CC(=CC=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@H]5C(=O)N(C(=O)[C@]5([C@H]4C6=C(C(=CC=C6)OC)O)C7=CC=C(C=C7)OC)NC8=C(C=C(C=C8)Cl)Cl)(O)O
InChI: InChI=1S/C40H34BCl2N3O9/c1-54-24-12-9-20(10-13-24)40-29(37(49)46(39(40)51)44-31-16-11-22(42)18-30(31)43)19-28-25(34(40)27-7-4-8-32(55-2)35(27)47)14-15-26-33(28)38(50)45(36(26)48)23-6-3-5-21(17-23)41(52)53/h3-14,16-18,26,28-29,33-34,44,47,52-53H,15,19H2,1-2H3/t26-,28+,29-,33-,34+,40+/m0/s1
SMILES: C[C@]12CC[C@@H](C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)OC(=O)CCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChI: InChI=1S/C35H50N4O8/c1-33-15-12-23(47-30(42)7-3-6-28(40)39-27(31(43)44)5-4-18-38-32(36)37)19-22(33)9-10-26-25(33)13-16-34(2)24(14-17-35(26,34)45)21-8-11-29(41)46-20-21/h8,11,19-20,23-27,45H,3-7,9-10,12-18H2,1-2H3,(H,39,40)(H,43,44)(H4,36,37,38)/t23-,24+,25-,26+,27-,33-,34+,35-/m0/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)NC(=O)CCCCCNC(=O)C)CSC4=NC5=CC=CC=C5S4
InChI: InChI=1S/C34H39N3O5S2/c1-22-29(21-43-34-37-28-8-5-6-9-30(28)44-34)41-33(42-32(22)25-13-11-24(20-38)12-14-25)26-15-17-27(18-16-26)36-31(40)10-4-3-7-19-35-23(2)39/h5-6,8-9,11-18,22,29,32-33,38H,3-4,7,10,19-21H2,1-2H3,(H,35,39)(H,36,40)/t22-,29+,32+,33+/m0/s1
SMILES: CC(C)[C@@H]1CC[C@]2([C@H]1[C@@H]3CC[C@@H]4[C@@]([C@@]3(CC2)C)(CC[C@@H]([C@@]4(C)CCC#N)C(=C)C)C)C(=O)OC
InChI: InChI=1S/C31H49NO2/c1-20(2)22-12-16-31(27(33)34-8)18-17-29(6)24(26(22)31)10-11-25-28(5,14-9-19-32)23(21(3)4)13-15-30(25,29)7/h20,22-26H,3,9-18H2,1-2,4-8H3/t22-,23+,24-,25-,26+,28+,29+,30-,31-/m0/s1
SMILES: C[C@@H]1C2=NC(=CS2)/C=C\C=C\C(=O)[C@@H](/C=C(/CC[C@@]3(CC(=O)N1[S@]3=O)[C@](C)(C(=O)SC)O)\C)O
InChI: InChI=1S/C23H28N2O6S3/c1-14-9-10-23(22(3,30)21(29)32-4)12-19(28)25(34(23)31)15(2)20-24-16(13-33-20)7-5-6-8-17(26)18(27)11-14/h5-8,11,13,15,18,27,30H,9-10,12H2,1-4H3/b7-5-,8-6+,14-11+/t15-,18-,22+,23-,34+/m1/s1
SMILES: CC[Si](CC)(CC)CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](C3=CC=NC4=CC=CC=C34)O
InChI: InChI=1S/C25H38N2OSi/c1-4-29(5-2,6-3)16-13-20-18-27-15-12-19(20)17-24(27)25(28)22-11-14-26-23-10-8-7-9-21(22)23/h7-11,14,19-20,24-25,28H,4-6,12-13,15-18H2,1-3H3/t19-,20-,24+,25+/m0/s1
SMILES: CC1=CC(=O)C2=C(C1=O)C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]2C5=CC(=C(C=C5)O)F)C(=O)N(C4=O)O
InChI: InChI=1S/C23H18FNO6/c1-9-6-17(27)20-14(21(9)28)8-13-11(18(20)10-2-5-16(26)15(24)7-10)3-4-12-19(13)23(30)25(31)22(12)29/h2-3,5-7,12-13,18-19,26,31H,4,8H2,1H3/t12-,13+,18-,19-/m0/s1
SMILES: C[C@]12CCCC[C@@H]1CCC3C2CC[C@]4(C3C/C(=C\C5=CC=CS5)/C4=O)C
InChI: InChI=1S/C24H32OS/c1-23-11-4-3-6-17(23)8-9-19-20(23)10-12-24(2)21(19)15-16(22(24)25)14-18-7-5-13-26-18/h5,7,13-14,17,19-21H,3-4,6,8-12,15H2,1-2H3/b16-14+/t17-,19?,20?,21?,23+,24+/m1/s1
SMILES: C[C@H]1[C@H](O[C@](C[C@H]1CO)(C(C(=O)OC)OC(=O)C2=CC=CC=C2)OC)C
InChI: InChI=1S/C19H26O7/c1-12-13(2)26-19(24-4,10-15(12)11-20)16(18(22)23-3)25-17(21)14-8-6-5-7-9-14/h5-9,12-13,15-16,20H,10-11H2,1-4H3/t12-,13+,15-,16?,19+/m0/s1
SMILES: CC1=C(SC2=C1C=C(C=C2)Cl)C3=NN(C(=C3)N4C(=O)[C@@H]5C[C@@H]6C(=CCN7N6C(=O)N(C7=O)CCC8=NC9=CC(=C(C=C9N(C8=O)C)OC)OC)[C@@H]([C@@]5(C4=O)C)C1=C(C2=CC=CC=C2C=C1)O)C
InChI: InChI=1S/C49H43ClN8O8S/c1-24-30-19-26(50)12-14-39(30)67-43(24)34-22-40(54(4)52-34)57-44(60)31-20-35-28(41(49(31,2)46(57)62)29-13-11-25-9-7-8-10-27(25)42(29)59)15-18-56-47(63)55(48(64)58(35)56)17-16-32-45(61)53(3)36-23-38(66-6)37(65-5)21-33(36)51-32/h7-15,19,21-23,31,35,41,59H,16-18,20H2,1-6H3/t31-,35+,41+,49+/m0/s1
SMILES: CO[C@@H]1[C@@H]([C@H]([C@H]2[C@H](O1)CO[C@H](O2)C3=CC=CC=C3)OCC=C)OCC4=CC=CC=C4
InChI: InChI=1S/C24H28O6/c1-3-14-26-21-20-19(16-28-23(30-20)18-12-8-5-9-13-18)29-24(25-2)22(21)27-15-17-10-6-4-7-11-17/h3-13,19-24H,1,14-16H2,2H3/t19-,20-,21+,22-,23-,24+/m1/s1
SMILES: CC1=C[C@H]2[C@@H](CC[C@@]2([C@H]3CCC(=C3C1)C(=O)C)C)C(C)C
InChI: InChI=1S/C20H30O/c1-12(2)15-8-9-20(5)18-7-6-16(14(4)21)17(18)10-13(3)11-19(15)20/h11-12,15,18-19H,6-10H2,1-5H3/t15-,18-,19-,20+/m0/s1
SMILES: C1C[C@@H]2C[C@H]1C[C@@H]2NC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1S/C14H16N2O3/c17-14(10-3-5-12(6-4-10)16(18)19)15-13-8-9-1-2-11(13)7-9/h3-6,9,11,13H,1-2,7-8H2,(H,15,17)/t9-,11+,13-/m0/s1
SMILES: C1=CC=C2C(=C1)C=C[C@H]3N2[C@@H]([C@H]4[C@@H]3C(=O)N(C4=O)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)C6=CC=CO6
InChI: InChI=1S/C25H17N3O6/c29-23(19-9-4-12-34-19)22-21-20(18-11-10-14-5-1-2-8-17(14)27(18)22)24(30)26(25(21)31)15-6-3-7-16(13-15)28(32)33/h1-13,18,20-22H/t18-,20-,21-,22+/m1/s1
SMILES: CN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@H]4C(=O)C(=CC(=O)[C@]4([C@H]3C5=CC=C(O5)CO)C6=CC=CC=C6)C7=CC=CC=C7
InChI: InChI=1S/C34H29NO6/c1-35-32(39)23-14-13-22-25(29(23)33(35)40)16-26-31(38)24(19-8-4-2-5-9-19)17-28(37)34(26,20-10-6-3-7-11-20)30(22)27-15-12-21(18-36)41-27/h2-13,15,17,23,25-26,29-30,36H,14,16,18H2,1H3/t23-,25+,26-,29-,30+,34-/m0/s1
SMILES: CC1=C(C=CC(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3CC5=C2C(=O)C=C(C5=O)Br)C(=O)N(C4=O)C6=CC=C(C=C6)C=C)O
InChI: InChI=1S/C31H24BrNO5/c1-3-16-4-7-18(8-5-16)33-30(37)20-10-9-19-21(27(20)31(33)38)13-22-28(25(35)14-23(32)29(22)36)26(19)17-6-11-24(34)15(2)12-17/h3-9,11-12,14,20-21,26-27,34H,1,10,13H2,2H3/t20-,21+,26-,27-/m0/s1
SMILES: CCOC(=O)[C@H]1[C@@H]([C@@H](C(=N[C@@]1(C2=CC=CC=C2)O)SCC(=O)NC3=CC(=CC=C3)OC)C#N)C4=CC=CO4
InChI: InChI=1S/C28H27N3O6S/c1-3-36-27(33)25-24(22-13-8-14-37-22)21(16-29)26(31-28(25,34)18-9-5-4-6-10-18)38-17-23(32)30-19-11-7-12-20(15-19)35-2/h4-15,21,24-25,34H,3,17H2,1-2H3,(H,30,32)/t21-,24-,25+,28-/m0/s1
SMILES: CCCN([C@H]1CC(=NOCC2=CC=C(C=C2)[N+](=O)[O-])C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OC6=CC=CC(=C6)[N+](=O)[O-])OCC=C)CCCCO)CCCCO)S(=O)(=O)C7=CC=CC8=C7N=CC=C8
InChI: InChI=1S/C52H57N5O12S/c1-3-26-55(70(64,65)47-18-9-13-36-14-11-25-53-51(36)47)48-33-45(54-67-34-35-19-21-38(22-20-35)56(60)61)43-30-37(12-5-7-27-58)42(17-6-8-28-59)49-44-32-41(68-40-16-10-15-39(31-40)57(62)63)23-24-46(44)69-52(48,50(43)49)66-29-4-2/h4,9-11,13-16,18-25,30-32,37,42,48-50,58-59H,2-3,5-8,12,17,26-29,33-34H2,1H3/t37-,42+,48-,49+,50+,52+/m0/s1
SMILES: CCC[C@]1(CC[C@H]2[C@@H](CCC[C@H]2N1C3=CC=CC=C3)C)C#N
InChI: InChI=1S/C20H28N2/c1-3-13-20(15-21)14-12-18-16(2)8-7-11-19(18)22(20)17-9-5-4-6-10-17/h4-6,9-10,16,18-19H,3,7-8,11-14H2,1-2H3/t16-,18+,19-,20+/m1/s1
SMILES: C1CC[C@H]2[C@H](C1)CCCN2C(=O)C3=NN(C(=N3)C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C24H26N4O/c29-24(27-17-9-13-18-10-7-8-16-21(18)27)22-25-23(19-11-3-1-4-12-19)28(26-22)20-14-5-2-6-15-20/h1-6,11-12,14-15,18,21H,7-10,13,16-17H2/t18-,21+/m1/s1
SMILES: C[C@@]12CC[C@@H](C1(C)C)[C@H](C2)COC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1S/C18H23NO4/c1-17(2)15-8-9-18(17,3)10-13(15)11-23-16(20)12-4-6-14(7-5-12)19(21)22/h4-7,13,15H,8-11H2,1-3H3/t13-,15-,18+/m1/s1
SMILES: C[C@@H]1C[C@@H]([C@H]([C@@H](C1(C)C)C)NC(=O)C2=CSC3=C2C=C(C=C3)OS(=O)(=O)C4=CC=CC=C4)C/C=C\CCCC(=O)O
InChI: InChI=1S/C32H39NO6S2/c1-21-18-23(12-8-5-6-11-15-29(34)35)30(22(2)32(21,3)4)33-31(36)27-20-40-28-17-16-24(19-26(27)28)39-41(37,38)25-13-9-7-10-14-25/h5,7-10,13-14,16-17,19-23,30H,6,11-12,15,18H2,1-4H3,(H,33,36)(H,34,35)/b8-5-/t21-,22+,23+,30+/m1/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)C4=CC=CC=C4CNC(=O)C5=CC=CC=C5)CSC6=NN=C(S6)C
InChI: InChI=1S/C36H35N3O4S2/c1-23-32(22-44-36-39-38-24(2)45-36)42-35(43-33(23)27-14-12-25(21-40)13-15-27)29-18-16-26(17-19-29)31-11-7-6-10-30(31)20-37-34(41)28-8-4-3-5-9-28/h3-19,23,32-33,35,40H,20-22H2,1-2H3,(H,37,41)/t23-,32+,33+,35+/m1/s1
SMILES: CC1=C2[C@H](/C(=C(/[C@H](C[C@@H](/C(=C/[C@@H]([C@@H](C2(C)C)C[C@@H]1O)OC(=O)C)/CO)O)OC(=O)C)\C)/OC(=O)C)OC(=O)C
InChI: InChI=1S/C28H40O11/c1-13-21(34)10-20-24(37-16(4)31)9-19(12-29)22(35)11-23(36-15(3)30)14(2)26(38-17(5)32)27(39-18(6)33)25(13)28(20,7)8/h9,20-24,27,29,34-35H,10-12H2,1-8H3/b19-9+,26-14-/t20-,21-,22-,23-,24-,27+/m0/s1
SMILES: CC1=C(C=C(C=C1)N(C2=NC(=CS2)COC(=O)C[C@@H]3C[C@H]4CC[C@@H]3C4)C(=O)C)C
InChI: InChI=1S/C23H28N2O3S/c1-14-4-7-21(8-15(14)2)25(16(3)26)23-24-20(13-29-23)12-28-22(27)11-19-10-17-5-6-18(19)9-17/h4,7-8,13,17-19H,5-6,9-12H2,1-3H3/t17-,18+,19-/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O)CO)CP(=O)(O)O
InChI: InChI=1S/C9H18NO8P/c1-4(12)10-7-6(3-19(15,16)17)18-5(2-11)8(13)9(7)14/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)(H2,15,16,17)/t5-,6-,7-,8-,9-/m1/s1
SMILES: CC(C)(C)C(=O)O[C@@H]1[C@@H]2CSC3=CC=CC=C3N2C(=O)[C@@H]1OC(=O)C(C)(C)C
InChI: InChI=1S/C21H27NO5S/c1-20(2,3)18(24)26-15-13-11-28-14-10-8-7-9-12(14)22(13)17(23)16(15)27-19(25)21(4,5)6/h7-10,13,15-16H,11H2,1-6H3/t13-,15+,16+/m0/s1
SMILES: C[C@]12CC[C@@](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC[N+]4(C)C)C)(CN5CCCC5)O
InChI: InChI=1S/C26H47N2O/c1-24-13-14-26(29,19-27-15-5-6-16-27)18-20(24)9-10-21-22(24)11-12-25(2)23(21)8-7-17-28(25,3)4/h20-23,29H,5-19H2,1-4H3/q+1/t20-,21+,22-,23-,24-,25-,26+/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O
InChI: InChI=1S/C11H14N2O7/c1-5(14)19-4-6-8(16)9(17)10(20-6)13-3-2-7(15)12-11(13)18/h2-3,6,8-10,16-17H,4H2,1H3,(H,12,15,18)/t6-,8-,9-,10-/m1/s1
SMILES: C1CCC(CC1)[C@@H](CC[C@H]2[C@@H](C[C@@H]([C@@H]2C/C=C\COCC(=O)O)O)OC3CCCCO3)OC4CCCCO4
InChI: InChI=1S/C30H50O8/c31-25-20-27(38-30-14-6-9-19-36-30)24(23(25)12-4-7-17-34-21-28(32)33)15-16-26(22-10-2-1-3-11-22)37-29-13-5-8-18-35-29/h4,7,22-27,29-31H,1-3,5-6,8-21H2,(H,32,33)/b7-4-/t23-,24-,25+,26-,27-,29?,30?/m1/s1
SMILES: CCCCCCCCCCCCCCCCOCC(CO)(CO)COCCOCCOCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI: InChI=1S/C33H66O12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-42-26-33(24-35,25-36)27-43-20-19-40-17-18-41-21-22-44-32-31(39)30(38)29(37)28(23-34)45-32/h28-32,34-39H,2-27H2,1H3/t28-,29-,30+,31+,32+/m1/s1
SMILES: CC[C@H](C1=CC=CC=C1)C(=O)O[C@@H]2C[C@@H](CC[C@H]2C(C)(C)C3=CC=CC=C3)C
InChI: InChI=1S/C26H34O2/c1-5-22(20-12-8-6-9-13-20)25(27)28-24-18-19(2)16-17-23(24)26(3,4)21-14-10-7-11-15-21/h6-15,19,22-24H,5,16-18H2,1-4H3/t19-,22-,23-,24-/m1/s1
SMILES: CCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCC)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O
InChI: InChI=1S/C42H79N3O14P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-38(46)57-35(32-54-31-27-25-23-21-19-16-14-12-10-8-6-4-2)33-55-60(50,51)59-61(52,53)56-34-36-39(47)40(48)41(58-36)45-30-29-37(43)44-42(45)49/h29-30,35-36,39-41,47-48H,3-28,31-34H2,1-2H3,(H,50,51)(H,52,53)(H2,43,44,49)/t35?,36-,39-,40+,41-/m1/s1
SMILES: CC[C@@H]1[C@@]2([C@@H]([C@@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)NC(=O)O2)C
InChI: InChI=1S/C31H52N2O10/c1-12-21-31(8)25(32-29(38)43-31)17(4)22(34)15(2)14-30(7,39-11)26(18(5)23(35)19(6)27(37)41-21)42-28-24(36)20(33(9)10)13-16(3)40-28/h15-21,24-26,28,36H,12-14H2,1-11H3,(H,32,38)/t15-,16-,17-,18+,19-,20+,21-,24-,25-,26-,28+,30-,31-/m1/s1
SMILES: COC1=C(C=C(C=C1)Cl)NC(=O)CCN2C(=O)[C@@H]3CC=CC[C@H]3C2=O
InChI: InChI=1S/C18H19ClN2O4/c1-25-15-7-6-11(19)10-14(15)20-16(22)8-9-21-17(23)12-4-2-3-5-13(12)18(21)24/h2-3,6-7,10,12-13H,4-5,8-9H2,1H3,(H,20,22)/t12-,13-/m1/s1