EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@@H]1[C@H]2CC3=C([C@]1(CCN2CC=C(C)C)C)C=C(C=C3)O
InChI: InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18-,19+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)Br)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C14H19BrO9/c1-6(16)20-5-10-11(21-7(2)17)12(22-8(3)18)13(14(15)24-10)23-9(4)19/h10-14H,5H2,1-4H3/t10-,11+,12-,13+,14-/m1/s1
SMILES: C(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[C@@H]1[C@@H]([C@H]([C@H](O1)O)O)O
InChI: InChI=1S/C14H11F17O4/c15-7(16,2-1-3-4(32)5(33)6(34)35-3)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h3-6,32-34H,1-2H2/t3-,4+,5-,6+/m1/s1
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)CO)O)O)O)O)O)O)O
InChI: InChI=1S/C24H42O21/c25-1-6-10(29)14(33)17(36)21(40-6)39-4-9-12(31)16(35)19(38)23(42-9)45-24(5-28)20(13(32)8(3-27)44-24)43-22-18(37)15(34)11(30)7(2-26)41-22/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22-,23-,24+/m1/s1
SMILES: CC[C@@H](C)C1=CC=C(C=C1)NC(=O)CN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C20H24N2O3/c1-3-13(2)14-8-10-15(11-9-14)21-18(23)12-22-19(24)16-6-4-5-7-17(16)20(22)25/h4-5,8-11,13,16-17H,3,6-7,12H2,1-2H3,(H,21,23)/t13-,16-,17+/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC24OCCO4)CCC5[C@@H]3CCC(C5)OCC6=CC=CC=C6
InChI: InChI=1S/C27H38O3/c1-26-13-11-23-22-10-8-21(28-18-19-5-3-2-4-6-19)17-20(22)7-9-24(23)25(26)12-14-27(26)29-15-16-30-27/h2-6,20-25H,7-18H2,1H3/t20?,21?,22-,23+,24+,25-,26-/m0/s1
SMILES: CC(=O)O[C@H]1CCN(C[C@@H]1C2=C(NC3=CC=CC=C32)C4=CC=CC=C4)C(=O)OCC5=CC=CC=C5
InChI: InChI=1S/C29H28N2O4/c1-20(32)35-26-16-17-31(29(33)34-19-21-10-4-2-5-11-21)18-24(26)27-23-14-8-9-15-25(23)30-28(27)22-12-6-3-7-13-22/h2-15,24,26,30H,16-19H2,1H3/t24-,26-/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)OC)N=[N+]=[N-])OC(=O)C)OC(=O)C
InChI: InChI=1S/C18H23N3O9S/c1-10-5-7-13(8-6-10)31(24,25)27-9-14-16(28-11(2)22)17(29-12(3)23)15(20-21-19)18(26-4)30-14/h5-8,14-18H,9H2,1-4H3/t14-,15+,16-,17+,18+/m1/s1
SMILES: CC1=CC2([C@@H]3[C@@H](C1[C@@H]4[C@@H]2C(=O)N(C4=O)C5=CC=CC=C5Br)C(=O)N(C3=O)C6=CC=CC=C6Br)C
InChI: InChI=1S/C26H20Br2N2O4/c1-12-11-26(2)20-18(22(31)29(24(20)33)15-9-5-3-7-13(15)27)17(12)19-21(26)25(34)30(23(19)32)16-10-6-4-8-14(16)28/h3-11,17-21H,1-2H3/t17?,18-,19-,20-,21-,26?/m1/s1
SMILES: COC(=O)[C@@H]1[C@H]2CCC(N2CCCN(CCSC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)CC(=O)NCCSC(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8)C[C@H]1C9=CC=C(C=C9)F
InChI: InChI=1S/C62H64FN3O3S2/c1-69-60(68)59-56(47-33-35-54(63)36-34-47)45-55-37-38-57(59)66(55)41-20-40-65(42-44-71-62(51-27-14-5-15-28-51,52-29-16-6-17-30-52)53-31-18-7-19-32-53)46-58(67)64-39-43-70-61(48-21-8-2-9-22-48,49-23-10-3-11-24-49)50-25-12-4-13-26-50/h2-19,21-36,55-57,59H,20,37-46H2,1H3,(H,64,67)/t55?,56-,57+,59-/m0/s1
SMILES: CC[C@]12C(=O)C3=C(C(=C(C(=C3OC)C)OC)OC)C(=O)[C@]1(O[C@]4([C@@]2(C(=O)C5=C(C4=O)C(=C(C(=C5OC)C)OC)OC)CC)O)O
InChI: InChI=1S/C32H36O13/c1-11-29-25(33)15-17(23(43-9)21(41-7)13(3)19(15)39-5)27(35)31(29,37)45-32(38)28(36)18-16(26(34)30(29,32)12-2)20(40-6)14(4)22(42-8)24(18)44-10/h37-38H,11-12H2,1-10H3/t29-,30-,31-,32-/m1/s1
SMILES: C[N@+]1(CC2=CC=CC=C2[C@@H]1C3=CC=CC=C3)C[Si](C)(C)C
InChI: InChI=1S/C19H26NSi/c1-20(15-21(2,3)4)14-17-12-8-9-13-18(17)19(20)16-10-6-5-7-11-16/h5-13,19H,14-15H2,1-4H3/q+1/t19-,20-/m0/s1
SMILES: COC1=CC=C(C=C1)[C@@]23[C@@H](C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]2C6=CC(=C(C=C6)O)F)C(=O)N(C5=O)CC7=CC=CC=C7)C(=O)N(C3=O)NC8=C(C=C(C=C8)Cl)Cl
InChI: InChI=1S/C40H32Cl2FN3O6/c1-52-25-11-8-23(9-12-25)40-29(37(49)46(39(40)51)44-32-15-10-24(41)18-30(32)42)19-28-26(35(40)22-7-16-33(47)31(43)17-22)13-14-27-34(28)38(50)45(36(27)48)20-21-5-3-2-4-6-21/h2-13,15-18,27-29,34-35,44,47H,14,19-20H2,1H3/t27-,28+,29-,34-,35-,40+/m0/s1
SMILES: C[C@@]1(CC(=O)[C@@]2([C@]3([C@H](CCC([C@@H]3[C@@H]([C@@H]([C@]2(O1)C)OC(=O)CN4CCC(CC4)O)O)(C)C)O)C)O)C=C
InChI: InChI=1S/C27H43NO8/c1-7-24(4)14-18(31)27(34)25(5)17(30)8-11-23(2,3)21(25)20(33)22(26(27,6)36-24)35-19(32)15-28-12-9-16(29)10-13-28/h7,16-17,20-22,29-30,33-34H,1,8-15H2,2-6H3/t17-,20-,21-,22-,24-,25-,26+,27-/m0/s1
SMILES: CCOC1=NC2=C(C=CC=C2F)C(=C1)O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCC[C@@H](CC(=O)N4C3)NC(=O)OCC)C(=O)O
InChI: InChI=1S/C32H39FN4O8/c1-3-43-26-16-25(22-12-9-13-23(33)28(22)35-26)45-21-15-24-29(39)36-32(30(40)41)17-19(32)10-7-5-6-8-11-20(34-31(42)44-4-2)14-27(38)37(24)18-21/h7,9-10,12-13,16,19-21,24H,3-6,8,11,14-15,17-18H2,1-2H3,(H,34,42)(H,36,39)(H,40,41)/b10-7-/t19-,20+,21-,24+,32-/m1/s1
SMILES: C[C@@H](C(=O)O)NP(=O)(OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)/C=C/Br)O)OC3=CC=CC=C3
InChI: InChI=1S/C20H23BrN3O9P/c1-12(19(27)28)23-34(30,33-14-5-3-2-4-6-14)31-11-16-15(25)9-17(32-16)24-10-13(7-8-21)18(26)22-20(24)29/h2-8,10,12,15-17,25H,9,11H2,1H3,(H,23,30)(H,27,28)(H,22,26,29)/b8-7+/t12-,15-,16+,17+,34?/m0/s1
SMILES: CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)O[C@H]3C[C@@H]4C[C@@]4(C3)C(=O)OC
InChI: InChI=1S/C24H30O3Si/c1-23(2,3)28(20-11-7-5-8-12-20,21-13-9-6-10-14-21)27-19-15-18-16-24(18,17-19)22(25)26-4/h5-14,18-19H,15-17H2,1-4H3/t18-,19+,24+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC(=O)O[C@@H]2C=C[C@@H]([C@H]3[C@@H]2C4C5=CC=CC=C5C3C6=CC=CC=C46)OC(=O)NS(=O)(=O)C7=CC=C(C=C7)C
InChI: InChI=1S/C36H32N2O8S2/c1-21-11-15-23(16-12-21)47(41,42)37-35(39)45-29-19-20-30(46-36(40)38-48(43,44)24-17-13-22(2)14-18-24)34-32-27-9-5-3-7-25(27)31(33(29)34)26-8-4-6-10-28(26)32/h3-20,29-34H,1-2H3,(H,37,39)(H,38,40)/t29-,30+,31?,32?,33+,34-
SMILES: C1CC(=S)N([C@@H]([C@@H]1S(=O)(=O)C2=CC=CC=C2)CCCOCC3=CC=CC=C3)CC4=CC=CC=C4
InChI: InChI=1S/C28H31NO3S2/c30-34(31,25-15-8-3-9-16-25)27-18-19-28(33)29(21-23-11-4-1-5-12-23)26(27)17-10-20-32-22-24-13-6-2-7-14-24/h1-9,11-16,26-27H,10,17-22H2/t26-,27-/m1/s1
SMILES: CC1=C2[C@H](C[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC[C@H]3C(=O)[C@@H](C2(C)C)CC1)CC[C@@H]5[C@H](C)CCCC(C)C)C)C)OCC6=CC=CC=C6
InChI: InChI=1S/C42H64O2/c1-27(2)13-12-14-28(3)32-21-22-33-31-18-20-36-39(43)35-19-17-29(4)38(40(35,5)6)37(44-26-30-15-10-9-11-16-30)25-42(36,8)34(31)23-24-41(32,33)7/h9-11,15-16,27-28,31-37H,12-14,17-26H2,1-8H3/t28-,31+,32-,33+,34+,35+,36+,37+,41-,42-/m1/s1
SMILES: C[C@@H]1[C@H](CC[C@]2(C1CCC3=C2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)C)C)O
InChI: InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24,26,29H,7-17H2,1-6H3/t19-,20+,22-,23?,24+,26+,27-,28+/m1/s1
SMILES: CCCCC1=CN(N=N1)C[C@H]2C[C@H]3CCN2C[C@@H]3C(=O)N4CCN(CC4)C5=CC=CC=C5OC
InChI: InChI=1S/C26H38N6O2/c1-3-4-7-21-17-32(28-27-21)18-22-16-20-10-11-31(22)19-23(20)26(33)30-14-12-29(13-15-30)24-8-5-6-9-25(24)34-2/h5-6,8-9,17,20,22-23H,3-4,7,10-16,18-19H2,1-2H3/t20-,22-,23+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@]56[C@@]4(CC[C@H]5C6)C)OC)C
InChI: InChI=1S/C30H44O4S/c1-19-6-8-22(9-7-19)35(31,32)34-18-20(2)24-10-11-25-23-16-27(33-5)30-17-21(30)12-15-29(30,4)26(23)13-14-28(24,25)3/h6-9,20-21,23-27H,10-18H2,1-5H3/t20-,21+,23+,24-,25+,26+,27-,28-,29-,30+/m1/s1
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C2=C(C[C@@](O2)([C@@H]([C@H]([C@@H]([C@H](C(=O)N1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)C)C)C)O)(C)O
InChI: InChI=1S/C37H66N2O11/c1-14-25-37(10,44)30(41)20(4)28-18(2)16-36(9,50-28)32(49-34-27(40)24(39(11)12)15-19(3)46-34)21(5)29(22(6)33(43)38-25)48-26-17-35(8,45-13)31(42)23(7)47-26/h19-27,29-32,34,40-42,44H,14-17H2,1-13H3,(H,38,43)/t19-,20+,21+,22-,23+,24+,25-,26+,27-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
SMILES: CC1=C[C@H]2[C@H](C(=O)[C@H]([C@@H]1O2)Br)N3C(=O)C4=CC=CC=C4C3=O
InChI: InChI=1S/C16H12BrNO4/c1-7-6-10-12(13(19)11(17)14(7)22-10)18-15(20)8-4-2-3-5-9(8)16(18)21/h2-6,10-12,14H,1H3/t10-,11+,12+,14+/m0/s1
SMILES: CCCCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CC2=CC(=CC=C2)C#N)CC3=CC=CC=C3)OCOCCOC)OCOCCOC)CC4=CC=CC=C4
InChI: InChI=1S/C39H51N3O7/c1-4-5-19-41-35(25-31-13-8-6-9-14-31)37(48-29-46-22-20-44-2)38(49-30-47-23-21-45-3)36(26-32-15-10-7-11-16-32)42(39(41)43)28-34-18-12-17-33(24-34)27-40/h6-18,24,35-38H,4-5,19-23,25-26,28-30H2,1-3H3/t35-,36-,37+,38+/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@H]([C@H](O2)COC(=O)C3=CC=CC=C3)OS(=O)(=O)C
InChI: InChI=1S/C18H20N2O8S/c1-11-9-20(18(23)19-16(11)21)15-8-13(28-29(2,24)25)14(27-15)10-26-17(22)12-6-4-3-5-7-12/h3-7,9,13-15H,8,10H2,1-2H3,(H,19,21,23)/t13-,14-,15-/m1/s1
SMILES: CC[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)OC(=O)C
InChI: InChI=1S/C22H28N2O3/c1-4-15-13-24-10-8-16(15)11-21(24)22(27-14(2)25)18-7-9-23-20-6-5-17(26-3)12-19(18)20/h5-7,9,12,15-16,21-22H,4,8,10-11,13H2,1-3H3/t15-,16-,21-,22+/m1/s1
SMILES: CC1(O[C@H]2[C@@H]([C@H](N(C([C@H]2O1)(C3=CC=CC=C3)O)C(=O)OCC4=CC=CC=C4)CO)O[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C29H41NO7Si/c1-27(2,3)38(6,7)37-23-22(18-31)30(26(32)34-19-20-14-10-8-11-15-20)29(33,21-16-12-9-13-17-21)25-24(23)35-28(4,5)36-25/h8-17,22-25,31,33H,18-19H2,1-7H3/t22-,23-,24+,25+,29?/m1/s1
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]5(C2(C)C)[C@H]([C@@H]1OC(=O)C)OC(=O)O5)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)OC(=O)/C=C/C7=CC=C(C=C7)OC(=O)C8=CC=CS8)C)OC(=O)C
InChI: InChI=1S/C48H46O17S/c1-24-35-37(59-26(3)50)39(53)46(7)32(61-34(52)20-17-28-15-18-30(19-16-28)60-43(55)31-14-11-21-66-31)22-33-47(23-57-33,64-27(4)51)38(46)41(62-42(54)29-12-9-8-10-13-29)48(45(35,5)6)40(63-44(56)65-48)36(24)58-25(2)49/h8-21,32-33,36-38,40-41H,22-23H2,1-7H3/b20-17+/t32-,33+,36+,37+,38-,40-,41-,46+,47-,48+/m0/s1
SMILES: C1CC1(C2=N[C@@H]3[C@H](O2)CC4=CC=CC=C34)C5=N[C@@H]6[C@H](O5)CC7=CC=CC=C67
InChI: InChI=1S/C23H20N2O2/c1-3-7-15-13(5-1)11-17-19(15)24-21(26-17)23(9-10-23)22-25-20-16-8-4-2-6-14(16)12-18(20)27-22/h1-8,17-20H,9-12H2/t17-,18-,19+,20+/m1/s1
SMILES: CC(C)[C@H]1[C@H](OC2=CC=CC=C2O1)CNCCOC3=C(C=CC=C3OC)OC
InChI: InChI=1S/C22H29NO5/c1-15(2)21-20(27-16-8-5-6-9-17(16)28-21)14-23-12-13-26-22-18(24-3)10-7-11-19(22)25-4/h5-11,15,20-21,23H,12-14H2,1-4H3/t20-,21+/m1/s1
SMILES: CC1=CC(=O)[C@@H]2C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]([C@@]2(C1=O)C)C5=C(C=C(C=C5OC)O)OC)C(=O)N(C4=O)C6=CC=C(C=C6)C=C
InChI: InChI=1S/C34H33NO7/c1-6-18-7-9-19(10-8-18)35-32(39)22-12-11-21-23(28(22)33(35)40)16-24-25(37)13-17(2)31(38)34(24,3)30(21)29-26(41-4)14-20(36)15-27(29)42-5/h6-11,13-15,22-24,28,30,36H,1,12,16H2,2-5H3/t22-,23+,24-,28-,30+,34+/m0/s1
SMILES: CC1=CN(C(=O)N(C1=O)COCC2=CC=CC=C2)[C@H]3C[C@@H]([C@H](O3)OC(=O)C)OCC4=CC=CC=C4
InChI: InChI=1S/C26H28N2O7/c1-18-14-27(26(31)28(24(18)30)17-32-15-20-9-5-3-6-10-20)23-13-22(25(35-23)34-19(2)29)33-16-21-11-7-4-8-12-21/h3-12,14,22-23,25H,13,15-17H2,1-2H3/t22-,23+,25-/m0/s1
SMILES: C[C@H]1CC=C([C@H]1CCC(=C)C)/C(=C\C[C@H]2[C@H](CC[C@]2(C)/C=C/CO)C(C)C)/CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C
InChI: InChI=1S/C43H62O2Si/c1-32(2)21-24-39-34(5)22-25-40(39)35(23-26-41-38(33(3)4)27-29-43(41,9)28-16-30-44)31-45-46(42(6,7)8,36-17-12-10-13-18-36)37-19-14-11-15-20-37/h10-20,23,25,28,33-34,38-39,41,44H,1,21-22,24,26-27,29-31H2,2-9H3/b28-16+,35-23-/t34-,38+,39-,41-,43-/m0/s1
SMILES: CS(=O)(=O)N[C@@H]1[C@H](C2=CC=CC3=C2C1=CC=C3)NC4=CC=C(C=C4)Br
InChI: InChI=1S/C19H17BrN2O2S/c1-25(23,24)22-19-16-7-3-5-12-4-2-6-15(17(12)16)18(19)21-14-10-8-13(20)9-11-14/h2-11,18-19,21-22H,1H3/t18-,19-/m0/s1
SMILES: C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2C(C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)NC(C)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)NC
InChI: InChI=1S/C40H44N2O18/c1-11-6-18-24(31(49)21(11)37(53)42-12(2)38(54)55)23-16(9-17-25(32(23)50)28(46)15-7-14(56-5)8-19(43)22(15)27(17)45)29(47)35(18)59-40-34(52)36(26(41-4)13(3)58-40)60-39-33(51)30(48)20(44)10-57-39/h6-9,12-13,20,26,29-30,33-36,39-41,43-44,47-52H,10H2,1-5H3,(H,42,53)(H,54,55)/t12?,13-,20-,26+,29?,30+,33-,34-,35?,36+,39+,40+/m1/s1
SMILES: CC1=CC(=C(C=C1)C(=O)OCC(=O)N2CCC[C@H]3[C@H]2CCCC3)O
InChI: InChI=1S/C19H25NO4/c1-13-8-9-15(17(21)11-13)19(23)24-12-18(22)20-10-4-6-14-5-2-3-7-16(14)20/h8-9,11,14,16,21H,2-7,10,12H2,1H3/t14-,16+/m0/s1
SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)COC6[C@@H]([C@H]([C@@H]([C@H](O6)CN)O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
InChI: InChI=1S/C38H61NO9/c1-20-10-15-38(33(44)45)17-16-36(6)22(28(38)21(20)2)8-9-25-35(5)13-12-26(34(3,4)24(35)11-14-37(25,36)7)48-27(40)19-46-32-31(43)30(42)29(41)23(18-39)47-32/h8,20-21,23-26,28-32,41-43H,9-19,39H2,1-7H3,(H,44,45)/t20-,21+,23-,24+,25-,26+,28+,29-,30+,31-,32?,35+,36-,37-,38+/m1/s1
SMILES: C[C@@H]1[C@]2(O[C@H]([C@](C1(C#N)C#N)(C(=N)O2)C#N)C(C)C)C
InChI: InChI=1S/C14H16N4O2/c1-8(2)10-14(7-17)11(18)20-12(4,19-10)9(3)13(14,5-15)6-16/h8-10,18H,1-4H3/t9-,10+,12+,14+/m1/s1
SMILES: CC1=CC(=O)C2=C(C1=O)[C@H](C3=CC[C@H]4[C@@H]([C@@H]3C2)C(=O)N(C4=O)C(=O)OC)C5=C(C=CC(=C5)Br)O
InChI: InChI=1S/C25H20BrNO7/c1-10-7-18(29)16-9-14-12(4-5-13-20(14)24(32)27(23(13)31)25(33)34-2)19(21(16)22(10)30)15-8-11(26)3-6-17(15)28/h3-4,6-8,13-14,19-20,28H,5,9H2,1-2H3/t13-,14+,19+,20-/m0/s1
SMILES: C1=CC=C(C=C1)[C@@H]2[C@H](O2)[C@@]3(NC4=CC=CC=C4S3)C5=CC=CC=C5
InChI: InChI=1S/C21H17NOS/c1-3-9-15(10-4-1)19-20(23-19)21(16-11-5-2-6-12-16)22-17-13-7-8-14-18(17)24-21/h1-14,19-20,22H/t19-,20+,21-/m1/s1
SMILES: C1CN2CCC1[C@@H]([C@@H]2CC3=CN=CC=C3)OC(=O)NC4=CC=C(C=C4)F
InChI: InChI=1S/C20H22FN3O2/c21-16-3-5-17(6-4-16)23-20(25)26-19-15-7-10-24(11-8-15)18(19)12-14-2-1-9-22-13-14/h1-6,9,13,15,18-19H,7-8,10-12H2,(H,23,25)/t18-,19-/m0/s1
SMILES: CCOC1=C(C=C(C=C1)C(=O)OCC(=O)O[C@@H]2C[C@@H](CC[C@@H]2C(C)C)C)OCC
InChI: InChI=1S/C23H34O6/c1-6-26-19-11-9-17(13-21(19)27-7-2)23(25)28-14-22(24)29-20-12-16(5)8-10-18(20)15(3)4/h9,11,13,15-16,18,20H,6-8,10,12,14H2,1-5H3/t16-,18-,20-/m1/s1
SMILES: C[Si](C)(C)OC1=CC[C@@H]([C@H](C1)S(=O)(=O)C2=CC=CC=C2)C#N
InChI: InChI=1S/C16H21NO3SSi/c1-22(2,3)20-14-10-9-13(12-17)16(11-14)21(18,19)15-7-5-4-6-8-15/h4-8,10,13,16H,9,11H2,1-3H3/t13-,16+/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)N(C(=O)O2)CCCCN4C=C(C=N4)C5=CN=CC=C5)C
InChI: InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-24-31(23-45-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26-,27+,28+,29-,32+,33-,36-,37-,38-,40+,42-,43-/m1/s1
SMILES: CCOC(=O)NC(=O)COC(=O)[C@H](C)N1C(=O)[C@@H]2CCCC[C@H]2C1=O
InChI: InChI=1S/C16H22N2O7/c1-3-24-16(23)17-12(19)8-25-15(22)9(2)18-13(20)10-6-4-5-7-11(10)14(18)21/h9-11H,3-8H2,1-2H3,(H,17,19,23)/t9-,10+,11+/m0/s1
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]45[C@@]3(CC[C@H]4C5)C)OC)C)[C@H](C[C@]6(C(O6)(C)C)C)OC(=O)C
InChI: InChI=1S/C31H50O4/c1-18(25(34-19(2)32)17-30(7)27(3,4)35-30)22-9-10-23-21-15-26(33-8)31-16-20(31)11-14-29(31,6)24(21)12-13-28(22,23)5/h18,20-26H,9-17H2,1-8H3/t18-,20-,21-,22+,23-,24-,25-,26+,28+,29+,30-,31-/m0/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)OCC6=CC=CC=C6
InChI: InChI=1S/C35H31FN2O5/c36-29-22-38(34(40)37-33(29)39)32-21-30(41-23-25-13-5-1-6-14-25)31(43-32)24-42-35(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h1-20,22,30-32H,21,23-24H2,(H,37,39,40)/t30-,31+,32+/m0/s1
SMILES: CCCCCCCC(=O)O[C@@H]/1[C@H]([C@@H]([C@]2([C@H](CC=C([C@@H]2[C@@H]([C@@]34[C@H](/C=C1/C)OC(=O)[C@@]3(O4)C)OC(=O)C)C)OC(=O)C)C)OC(=O)C)O
InChI: InChI=1S/C34H48O12/c1-9-10-11-12-13-14-25(38)45-28-19(3)17-24-34(33(8,46-34)31(40)44-24)29(42-21(5)36)26-18(2)15-16-23(41-20(4)35)32(26,7)30(27(28)39)43-22(6)37/h15,17,23-24,26-30,39H,9-14,16H2,1-8H3/b19-17-/t23-,24-,26+,27+,28-,29-,30-,32-,33-,34-/m0/s1
SMILES: C1=CC=C2C(=C1)O[C@@]3([C@@](O3)([C@]4([C@@](O2)(O4)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChI: InChI=1S/C14H4F12O4/c15-11(16,17)7-8(12(18,19)20)10(30-8,14(24,25)26)28-6-4-2-1-3-5(6)27-9(7,29-7)13(21,22)23/h1-4H/t7-,8-,9+,10+/m0/s1
SMILES: C[C@]12CC(=O)[C@@H]3C[C@]1(O[C@@H]([C@@H]3CSC(=O)C4=CC=CC=C4)O2)O
InChI: InChI=1S/C17H18O5S/c1-16-8-13(18)11-7-17(16,20)22-15(21-16)12(11)9-23-14(19)10-5-3-2-4-6-10/h2-6,11-12,15,20H,7-9H2,1H3/t11-,12-,15+,16+,17-/m1/s1
SMILES: CC1(O[C@H]2[C@H](N(C(=O)N([C@@H]([C@@H]2O1)CC3=CC=CC=C3)CC4=CC5=C(C=C4)N(N=C5)COCC[Si](C)(C)C)CC6=CC(=CC=C6)N(C)C(=O)C(F)(F)F)CC7=CC=CC=C7)C
InChI: InChI=1S/C46H54F3N5O5Si/c1-45(2)58-41-39(26-32-14-9-7-10-15-32)52(29-34-18-13-19-37(25-34)51(3)43(55)46(47,48)49)44(56)53(40(42(41)59-45)27-33-16-11-8-12-17-33)30-35-20-21-38-36(24-35)28-50-54(38)31-57-22-23-60(4,5)6/h7-21,24-25,28,39-42H,22-23,26-27,29-31H2,1-6H3/t39-,40-,41+,42+/m1/s1
SMILES: C1C=C[C@H]2[C@H]1[C@@H](NC3=C2C=C(C=C3F)Br)C4=CC(=CC=C4)[N+](=O)[O-]
InChI: InChI=1S/C18H14BrFN2O2/c19-11-8-15-13-5-2-6-14(13)17(21-18(15)16(20)9-11)10-3-1-4-12(7-10)22(23)24/h1-5,7-9,13-14,17,21H,6H2/t13-,14-,17-/m0/s1
SMILES: CC1=CC2=C(C=C1)NC(=O)[C@]23[C@]4([C@@]3(C(N=C4N)(ON=C(C)C)ON=C(C)C)C#N)C#N
InChI: InChI=1S/C21H21N7O3/c1-11(2)27-30-21(31-28-12(3)4)19(10-23)18(9-22,16(24)26-21)20(19)14-8-13(5)6-7-15(14)25-17(20)29/h6-8H,1-5H3,(H2,24,26)(H,25,29)/t18-,19+,20+/m1/s1
SMILES: CC(=O)O[C@H]1C[C@H]([C@@H]([C@H]1CCCCCCC(=O)OC)CCC(CSC2=CC=CC=C2)OC(=O)C)O
InChI: InChI=1S/C27H40O7S/c1-19(28)33-21(18-35-22-11-7-6-8-12-22)15-16-23-24(26(17-25(23)30)34-20(2)29)13-9-4-5-10-14-27(31)32-3/h6-8,11-12,21,23-26,30H,4-5,9-10,13-18H2,1-3H3/t21?,23-,24-,25-,26+/m1/s1
SMILES: CC(=O)N(CC1CC1)[C@@H]2C=C([C@H]3[C@@H]([C@H]2O)OC4=C3C=C(C=C4OC)CO)C(=O)NCCO
InChI: InChI=1S/C23H30N2O7/c1-12(28)25(10-13-3-4-13)17-9-16(23(30)24-5-6-26)19-15-7-14(11-27)8-18(31-2)21(15)32-22(19)20(17)29/h7-9,13,17,19-20,22,26-27,29H,3-6,10-11H2,1-2H3,(H,24,30)/t17-,19+,20+,22+/m1/s1
SMILES: CN1CCC[C@@]12CCCC[C@@H]2N(CC3CC3)C(=O)C4=CC=C(C=C4)Br
InChI: InChI=1S/C21H29BrN2O/c1-23-14-4-13-21(23)12-3-2-5-19(21)24(15-16-6-7-16)20(25)17-8-10-18(22)11-9-17/h8-11,16,19H,2-7,12-15H2,1H3/t19-,21+/m0/s1
SMILES: CN1C2C[C@H](C(C1[C@H]3[C@@H]2O3)F)OC(=O)C(COC(=O)C4(C5=CC=CC=C5C6=CC=CC=C64)O)C7=CC=CC=C7
InChI: InChI=1S/C31H28FNO6/c1-33-23-15-24(25(32)26(33)28-27(23)39-28)38-29(34)20(17-9-3-2-4-10-17)16-37-30(35)31(36)21-13-7-5-11-18(21)19-12-6-8-14-22(19)31/h2-14,20,23-28,36H,15-16H2,1H3/t20?,23?,24-,25?,26?,27-,28+/m1/s1
SMILES: CC(C)(CCNC(=O)N1CCOCC1)CN(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)S(=O)(=O)C5=CC=C(C=C5)OC
InChI: InChI=1S/C35H50N4O10S/c1-35(2,14-15-36-33(41)38-16-19-46-20-17-38)24-39(50(43,44)27-11-9-26(45-3)10-12-27)22-30(40)29(21-25-7-5-4-6-8-25)37-34(42)49-31-23-48-32-28(31)13-18-47-32/h4-12,28-32,40H,13-24H2,1-3H3,(H,36,41)(H,37,42)/t28-,29-,30+,31-,32+/m0/s1
SMILES: C[C@@H]1C[C@@H]([C@@H]([C@@]2(C13CC(CC2OC(=O)/C=C/C4=CC=CC=C4)C(O3)(C)C)C)OC(=O)C)OC(=O)/C=C/C5=CC=CC=C5
InChI: InChI=1S/C35H40O7/c1-23-20-28(40-30(37)18-16-25-12-8-6-9-13-25)32(39-24(2)36)34(5)29(21-27-22-35(23,34)42-33(27,3)4)41-31(38)19-17-26-14-10-7-11-15-26/h6-19,23,27-29,32H,20-22H2,1-5H3/b18-16+,19-17+/t23-,27?,28+,29?,32+,34-,35?/m1/s1
SMILES: C[C@@]1([C@@H](CCC1=O)[C@H](C[C@H]2C(OC(O2)(C)C)(C)C)C(=O)SC(C)(C)C)CCC(=O)CSC3=CC=CC=C3
InChI: InChI=1S/C30H44O5S2/c1-27(2,3)37-26(33)22(18-25-28(4,5)35-29(6,7)34-25)23-14-15-24(32)30(23,8)17-16-20(31)19-36-21-12-10-9-11-13-21/h9-13,22-23,25H,14-19H2,1-8H3/t22-,23-,25-,30-/m0/s1
SMILES: CC1=C(NC(=C1C(=O)OC)C)C(=O)[C@H](C)OC(=O)CN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C21H24N2O7/c1-10-16(21(28)29-4)11(2)22-17(10)18(25)12(3)30-15(24)9-23-19(26)13-7-5-6-8-14(13)20(23)27/h5-6,12-14,22H,7-9H2,1-4H3/t12-,13-,14+/m0/s1
SMILES: COC1=C(C=CC(=C1)C2(SCCCS2)[C@H]3COC(=O)[C@@H]3CC4=CC5=C(C=C4)OCO5)OCC6=CC=CC=C6
InChI: InChI=1S/C30H30O6S2/c1-32-27-16-22(9-11-25(27)33-17-20-6-3-2-4-7-20)30(37-12-5-13-38-30)24-18-34-29(31)23(24)14-21-8-10-26-28(15-21)36-19-35-26/h2-4,6-11,15-16,23-24H,5,12-14,17-19H2,1H3/t23-,24+/m1/s1
SMILES: CCOC1=C(C=CC(=C1)[C@H]2[C@@H]3CCCC[C@@]3(CC[NH2+]2)O)O
InChI: InChI=1S/C17H25NO3/c1-2-21-15-11-12(6-7-14(15)19)16-13-5-3-4-8-17(13,20)9-10-18-16/h6-7,11,13,16,18-20H,2-5,8-10H2,1H3/p+1/t13-,16-,17-/m0/s1
SMILES: C[C@H]1CCC[C@@](/C=C\C[C@@]2([C@H](O2)C[C@@H]3[C@H]([C@@H]1OC(=O)C)OC(=O)C3=C)C)(C)OC(=O)C
InChI: InChI=1S/C24H34O7/c1-14-9-7-10-23(5,30-17(4)26)11-8-12-24(6)19(31-24)13-18-15(2)22(27)29-21(18)20(14)28-16(3)25/h8,11,14,18-21H,2,7,9-10,12-13H2,1,3-6H3/b11-8-/t14-,18-,19+,20+,21+,23+,24+/m0/s1
SMILES: CC1=CC(=O)[C@@]2([C@H](C1=O)C[C@@H]3C(=CCN4N3C(=O)N(C4=O)C)[C@@H]2C5=CC=CC=C5OCCO)C
InChI: InChI=1S/C25H27N3O6/c1-14-12-20(30)25(2)17(22(14)31)13-18-15(8-9-27-23(32)26(3)24(33)28(18)27)21(25)16-6-4-5-7-19(16)34-11-10-29/h4-8,12,17-18,21,29H,9-11,13H2,1-3H3/t17-,18+,21+,25-/m0/s1
SMILES: CCO[C@@H]1[C@H](CC(=O)O1)[NH2+][C@H](C)C2=CC=CC=C2.C(=O)(C(Cl)(Cl)Cl)[O-]
InChI: InChI=1S/C14H19NO3.C2HCl3O2/c1-3-17-14-12(9-13(16)18-14)15-10(2)11-7-5-4-6-8-11;3-2(4,5)1(6)7/h4-8,10,12,14-15H,3,9H2,1-2H3;(H,6,7)/t10-,12+,14+;/m1./s1
SMILES: C[C@@H]\1[C@H](/C1=C(/CC2=CC=C(C=C2)[N+](=O)[O-])\C(=O)OC)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C20H18ClNO4/c1-12-18(14-5-7-15(21)8-6-14)19(12)17(20(23)26-2)11-13-3-9-16(10-4-13)22(24)25/h3-10,12,18H,11H2,1-2H3/b19-17-/t12-,18+/m1/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=C(C=CC(=C4)Cl)O)Cl)C5=C(C(=C(C(=C5F)F)F)F)F)Cl)[C@@H]6[C@H]1C(=O)N(C6=O)C7=CC=C(C=C7)C(=O)C8=CC=CC=C8
InChI: InChI=1S/C39H22Cl3F5N2O6/c40-18-8-13-24(50)22(14-18)26-20-11-12-21-25(35(53)48(34(21)52)19-9-6-17(7-10-19)33(51)16-4-2-1-3-5-16)23(20)15-38(41)36(54)49(37(55)39(26,38)42)32-30(46)28(44)27(43)29(45)31(32)47/h1-11,13-14,21,23,25-26,50H,12,15H2/t21-,23+,25-,26+,38+,39-/m0/s1
SMILES: C[NH+]1CC=C2[C@@H](C1)[C@@H](C(C(=N)C2C#N)(C#N)C#N)C3=C(C=CC4=CC=CC=C43)OC
InChI: InChI=1S/C24H21N5O/c1-29-10-9-17-18(11-25)23(28)24(13-26,14-27)22(19(17)12-29)21-16-6-4-3-5-15(16)7-8-20(21)30-2/h3-9,18-19,22,28H,10,12H2,1-2H3/p+1/t18?,19-,22-/m1/s1
SMILES: CC(C)(C)OC(=O)C[C@H]1CCC[C@H]([C@@H]1[N+](=O)[O-])O
InChI: InChI=1S/C12H21NO5/c1-12(2,3)18-10(15)7-8-5-4-6-9(14)11(8)13(16)17/h8-9,11,14H,4-7H2,1-3H3/t8-,9-,11-/m1/s1
SMILES: C[C@@]12CC[C@@H](C1(C)C)[C@H]([C@H]2N=C(C3=CC=CC=C3)C(=O)C4=CC=CC=C4)N=C(C5=CC=CC=C5)C(=O)C6=CC=CC=C6
InChI: InChI=1S/C38H36N2O2/c1-37(2)30-24-25-38(37,3)36(40-32(27-18-10-5-11-19-27)35(42)29-22-14-7-15-23-29)33(30)39-31(26-16-8-4-9-17-26)34(41)28-20-12-6-13-21-28/h4-23,30,33,36H,24-25H2,1-3H3/t30-,33-,36-,38+/m1/s1
SMILES: CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1[C@H]([C@H](C2)O)C#N
InChI: InChI=1S/C13H20N2O3/c1-13(2,3)18-12(17)15-8-4-5-10(15)9(7-14)11(16)6-8/h8-11,16H,4-6H2,1-3H3/t8-,9+,10+,11-/m0/s1
SMILES: CC[C@@H]1[C@H](C2=NC1=CC3=C(C(=C(N3)C(=C4[C@H]([C@@H](C(=N4)C=C5C(=C(C(=C2)N5)C(=O)C)C)C)CCC(=O)NCC(CO)O)CC(=O)OC)C(=O)NCCN(CC)CC)C)C
InChI: InChI=1S/C44H61N7O7/c1-10-29-23(4)32-20-37-40(27(8)53)25(6)34(48-37)18-33-24(5)30(13-14-38(55)46-21-28(54)22-52)42(49-33)31(17-39(56)58-9)43-41(26(7)35(50-43)19-36(29)47-32)44(57)45-15-16-51(11-2)12-3/h18-20,23-24,28-30,48,50,52,54H,10-17,21-22H2,1-9H3,(H,45,57)(H,46,55)/t23-,24+,28?,29-,30+/m1/s1
SMILES: CS[C@@H]1[C@H]([C@H]([C@H]([C@H]1O)O)O)[NH3+].[Cl-]
InChI: InChI=1S/C6H13NO3S.ClH/c1-11-6-2(7)3(8)4(9)5(6)10;/h2-6,8-10H,7H2,1H3;1H/t2-,3+,4+,5+,6+;/m0./s1
SMILES: CC[Si](CC)(CC)O[C@@H](CC#CC(CC[C@@]1([C@H](C[C@H]2[C@@H](O1)C[C@@H](O2)CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)C)OC)O)COCC5=CC=C(C=C5)OC
InChI: InChI=1S/C48H70O8Si2/c1-10-57(11-2,12-3)56-41(35-52-34-38-26-28-40(50-8)29-27-38)21-19-20-39(49)30-31-48(51-9)37(4)32-45-46(55-48)33-42(54-45)36-53-58(47(5,6)7,43-22-15-13-16-23-43)44-24-17-14-18-25-44/h13-18,22-29,37,39,41-42,45-46,49H,10-12,21,30-36H2,1-9H3/t37-,39?,41-,42+,45-,46-,48+/m0/s1
SMILES: CO[C@H]1CCCN([C@@H]1CC(=O)CN2C=NC3=C(C2=O)C=C(C=C3)C(F)(F)F)C(=O)OC
InChI: InChI=1S/C20H22F3N3O5/c1-30-17-4-3-7-26(19(29)31-2)16(17)9-13(27)10-25-11-24-15-6-5-12(20(21,22)23)8-14(15)18(25)28/h5-6,8,11,16-17H,3-4,7,9-10H2,1-2H3/t16-,17+/m1/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H](C(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)O
InChI: InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,11-,12+,13+,15?/m0/s1
SMILES: C[C@@H]1CCC23CCC(=O)C2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)C4=CN=CN(C4=O)CC5=CN=CC=C5)C
InChI: InChI=1S/C31H39N3O5/c1-6-29(4)14-24(30(5)19(2)9-11-31(20(3)26(29)36)12-10-23(35)25(30)31)39-28(38)22-16-33-18-34(27(22)37)17-21-8-7-13-32-15-21/h6-8,13,15-16,18-20,24-26,36H,1,9-12,14,17H2,2-5H3/t19-,20+,24-,25?,26+,29-,30+,31?/m1/s1