EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC(=C)[C@@H]1CC[C@]2([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(=O)NCCCCCCCC(=O)NCC(CC(=O)OC)O
InChI: InChI=1S/C45H74N2O7/c1-29(2)32-18-23-45(40(52)46-26-14-12-10-11-13-15-37(50)47-28-31(49)27-38(51)53-9)25-24-43(7)33(39(32)45)16-17-35-42(6)21-20-36(54-30(3)48)41(4,5)34(42)19-22-44(35,43)8/h31-36,39,49H,1,10-28H2,2-9H3,(H,46,52)(H,47,50)/t31?,32-,33+,34-,35+,36-,39+,42-,43+,44+,45-/m0/s1
SMILES: C[C@H](C1=CC=C(C=C1)Cl)NCC(=O)N[C@H]2CS(=O)(=O)C[C@@H]2Cl
InChI: InChI=1S/C14H18Cl2N2O3S/c1-9(10-2-4-11(15)5-3-10)17-6-14(19)18-13-8-22(20,21)7-12(13)16/h2-5,9,12-13,17H,6-8H2,1H3,(H,18,19)/t9-,12+,13+/m1/s1
SMILES: C1/C=C\CC[C@@H]2C([C@H]2CC/C=C\C1)C(=O)NC3=C(C=C(C=C3)Cl)Cl
InChI: InChI=1S/C20H23Cl2NO/c21-14-11-12-18(17(22)13-14)23-20(24)19-15-9-7-5-3-1-2-4-6-8-10-16(15)19/h3-6,11-13,15-16,19H,1-2,7-10H2,(H,23,24)/b5-3-,6-4-/t15-,16-/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1N2C(=O)C(=O)N(C2=O)CC(=O)NC3=CC(=CC=C3)OC
InChI: InChI=1S/C19H23N3O5/c1-12-6-3-4-9-15(12)22-18(25)17(24)21(19(22)26)11-16(23)20-13-7-5-8-14(10-13)27-2/h5,7-8,10,12,15H,3-4,6,9,11H2,1-2H3,(H,20,23)/t12-,15-/m1/s1
SMILES: COC1=CC(=CC(=C1OC)OC)/C=N\NC(=S)N[C@H]2C[C@H]3C[C@@H]2C=C3
InChI: InChI=1S/C18H23N3O3S/c1-22-15-8-12(9-16(23-2)17(15)24-3)10-19-21-18(25)20-14-7-11-4-5-13(14)6-11/h4-5,8-11,13-14H,6-7H2,1-3H3,(H2,20,21,25)/b19-10-/t11-,13+,14+/m1/s1
SMILES: CC(=O)OC1=CC=C(C=C1)[C@H]2[C@@H]3CC=C[C@H]3C4=C(N2)C(=CC=C4)C(=O)O
InChI: InChI=1S/C21H19NO4/c1-12(23)26-14-10-8-13(9-11-14)19-16-5-2-4-15(16)17-6-3-7-18(21(24)25)20(17)22-19/h2-4,6-11,15-16,19,22H,5H2,1H3,(H,24,25)/t15-,16-,19+/m1/s1
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)NC(=S)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O
InChI: InChI=1S/C13H24N2O10S/c16-1-3-5(18)7(20)9(22)11(24-3)14-13(26)15-12-10(23)8(21)6(19)4(2-17)25-12/h3-12,16-23H,1-2H2,(H2,14,15,26)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/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(CC[C@@H](C4)OCC(CO)O)C)C)C(C)C
InChI: InChI=1S/C32H54O3/c1-7-23(21(2)3)9-8-22(4)28-12-13-29-27-11-10-24-18-26(35-20-25(34)19-33)14-16-31(24,5)30(27)15-17-32(28,29)6/h8-10,21-23,25-30,33-34H,7,11-20H2,1-6H3/b9-8+/t22-,23-,25?,26+,27+,28-,29+,30+,31+,32-/m1/s1
SMILES: CC1=CC=C(C=C1)C(CN2CC[C@H]([C@@H](C2)F)NC3=NC=NC4=C3C=NN4)(F)F
InChI: InChI=1S/C19H21F3N6/c1-12-2-4-13(5-3-12)19(21,22)10-28-7-6-16(15(20)9-28)26-17-14-8-25-27-18(14)24-11-23-17/h2-5,8,11,15-16H,6-7,9-10H2,1H3,(H2,23,24,25,26,27)/t15-,16-/m1/s1
SMILES: C([C@@H]1[C@@H]([C@H]([C@@H](O1)N2C(=C(N=C2Br)Cl)Cl)O)O)O
InChI: InChI=1S/C8H9BrCl2N2O4/c9-8-12-5(10)6(11)13(8)7-4(16)3(15)2(1-14)17-7/h2-4,7,14-16H,1H2/t2-,3+,4-,7-/m1/s1
SMILES: CO[C@H]1[C@H]([C@H]([C@H]2[C@H](O1)CO[C@H](O2)C3=CC=CC=C3)N=[N+]=[N-])N=[N+]=[N-]
InChI: InChI=1S/C14H16N6O4/c1-21-14-11(18-20-16)10(17-19-15)12-9(23-14)7-22-13(24-12)8-5-3-2-4-6-8/h2-6,9-14H,7H2,1H3/t9-,10-,11+,12-,13-,14-/m1/s1
SMILES: CC1=CC=C(C=C1)[C@H]2[C@@H]([NH2+]C([NH2+]2)C3=C(C=CC=C3Cl)F)C4=CC=C(C=C4)C
InChI: InChI=1S/C23H22ClFN2/c1-14-6-10-16(11-7-14)21-22(17-12-8-15(2)9-13-17)27-23(26-21)20-18(24)4-3-5-19(20)25/h3-13,21-23,26-27H,1-2H3/p+2/t21-,22-/m0/s1
SMILES: CC(C)(C)[Si](C)(C)[C@H]([C@H]1C[C@@]1(C#N)C2=CC=CC=C2)O
InChI: InChI=1S/C17H25NOSi/c1-16(2,3)20(4,5)15(19)14-11-17(14,12-18)13-9-7-6-8-10-13/h6-10,14-15,19H,11H2,1-5H3/t14-,15-,17-/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@H]1C)NC(=O)CN2C(=O)C(=O)N(C2=O)C(C)C
InChI: InChI=1S/C16H25N3O4/c1-9(2)19-15(22)14(21)18(16(19)23)8-13(20)17-12-7-5-6-10(3)11(12)4/h9-12H,5-8H2,1-4H3,(H,17,20)/t10-,11-,12+/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)N2CCN(CC2)C3=CC=C(C=C3)C(=O)C
InChI: InChI=1S/C22H33N3O2/c1-16-6-4-5-7-21(16)23-22(27)17(2)24-12-14-25(15-13-24)20-10-8-19(9-11-20)18(3)26/h8-11,16-17,21H,4-7,12-15H2,1-3H3,(H,23,27)/t16-,17+,21-/m0/s1
SMILES: C1CC[C@@H]2[C@@H](C1)C(=O)N(C2=O)CC(=O)NC3=CC=C(C=C3)I
InChI: InChI=1S/C16H17IN2O3/c17-10-5-7-11(8-6-10)18-14(20)9-19-15(21)12-3-1-2-4-13(12)16(19)22/h5-8,12-13H,1-4,9H2,(H,18,20)/t12-,13-/m1/s1
SMILES: C[C@@H]1CN(C[C@H](O1)C)C[C@H]2[C@H]3C[C@@H]4C(=C)CCC[C@]4(C[C@@H]3OC2=O)C
InChI: InChI=1S/C21H33NO3/c1-13-6-5-7-21(4)9-19-16(8-18(13)21)17(20(23)25-19)12-22-10-14(2)24-15(3)11-22/h14-19H,1,5-12H2,2-4H3/t14-,15-,16-,17+,18-,19+,21+/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)C2=CC(=NN2)C3=CC=CC=C3
InChI: InChI=1S/C20H25N3O3/c1-13-8-6-7-11-16(13)21-19(24)14(2)26-20(25)18-12-17(22-23-18)15-9-4-3-5-10-15/h3-5,9-10,12-14,16H,6-8,11H2,1-2H3,(H,21,24)(H,22,23)/t13-,14-,16+/m1/s1
SMILES: CCCCCCCCCCCCSCC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)N
InChI: InChI=1S/C27H42N4O5S/c1-3-4-5-6-7-8-9-10-11-12-13-37-16-17-21(28)24(33)20-18(15-36-26(29)34)27(35-2)25-19(30-25)14-31(27)22(20)23(17)32/h18-19,25,30H,3-16,28H2,1-2H3,(H2,29,34)/t18-,19+,25+,27-/m1/s1
SMILES: C1OC2=C(O1)C(=C3C(=C2)[C@@H]4[C@H]([C@H]5[C@@H]([C@H]([C@@H]4OC(=O)C6=CC=CC=C6)O)OP(=O)(O5)O)NC3=O)O
InChI: InChI=1S/C21H18NO11P/c23-14-12-9(6-10-16(14)30-7-29-10)11-13(22-20(12)25)18-19(33-34(27,28)32-18)15(24)17(11)31-21(26)8-4-2-1-3-5-8/h1-6,11,13,15,17-19,23-24H,7H2,(H,22,25)(H,27,28)/t11-,13-,15+,17-,18+,19-/m1/s1
SMILES: CC1(COP(=S)(OC1)O[C@@H]2[C@@H]([C@H](O[C@@H]([C@H]2S)OC)CO)O)C
InChI: InChI=1S/C12H23O7PS2/c1-12(2)5-16-20(22,17-6-12)19-9-8(14)7(4-13)18-11(15-3)10(9)21/h7-11,13-14,21H,4-6H2,1-3H3/t7-,8-,9-,10+,11+/m1/s1
SMILES: C[C@@H](C(=O)O[C@H](C)C(=O)NC(=O)NC1CCCC1)N2C(=O)[C@@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C20H29N3O6/c1-11(23-17(25)14-9-5-6-10-15(14)18(23)26)19(27)29-12(2)16(24)22-20(28)21-13-7-3-4-8-13/h11-15H,3-10H2,1-2H3,(H2,21,22,24,28)/t11-,12+,14-,15+/m0/s1
SMILES: COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)NC(=O)C6=CC=C(C=C6)C(=O)C7=CC=C(C=C7)Cl
InChI: InChI=1S/C36H30ClNO9/c1-42-28-12-21(13-29(43-2)34(28)44-3)30-23-14-26-27(47-17-46-26)15-24(23)32(25-16-45-36(41)31(25)30)38-35(40)20-6-4-18(5-7-20)33(39)19-8-10-22(37)11-9-19/h4-15,25,30-32H,16-17H2,1-3H3,(H,38,40)/t25-,30-,31-,32-/m0/s1
SMILES: C1=CC(=CC=C1CC2(C(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
InChI: InChI=1S/C21H22O11/c22-8-14-16(25)17(26)18(27)20(31-14)30-12-5-11(24)6-13-15(12)19(28)21(29,32-13)7-9-1-3-10(23)4-2-9/h1-6,14,16-18,20,22-27,29H,7-8H2/t14-,16-,17+,18-,20-,21?/m1/s1
SMILES: CC1(O[C@@H]2C=N[C@H]([C@@H]2O1)CO[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C14H27NO3Si/c1-13(2,3)19(6,7)16-9-10-12-11(8-15-10)17-14(4,5)18-12/h8,10-12H,9H2,1-7H3/t10-,11+,12-/m0/s1
SMILES: CCCC(=O)O[C@@H]1C[C@@H]([C@]2([C@H]([C@]1(C)O)[C@H](C3([C@H](C(=O)O[C@H]3[C@H](C(=C)[C@@H]4[C@H]([C@H]2OC(=O)C)O4)Cl)C)O)OC(=O)C)C)OC(=O)C
InChI: InChI=1S/C30H41ClO13/c1-9-10-19(35)42-18-11-17(39-14(4)32)28(7)23(29(18,8)37)26(41-16(6)34)30(38)13(3)27(36)44-24(30)20(31)12(2)21-22(43-21)25(28)40-15(5)33/h13,17-18,20-26,37-38H,2,9-11H2,1,3-8H3/t13-,17-,18+,20-,21+,22+,23+,24-,25+,26+,28-,29+,30?/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)COC2=CC=C(C=C2)OC
InChI: InChI=1S/C19H27NO5/c1-13-6-4-5-7-17(13)20-19(22)14(2)25-18(21)12-24-16-10-8-15(23-3)9-11-16/h8-11,13-14,17H,4-7,12H2,1-3H3,(H,20,22)/t13-,14-,17+/m1/s1
SMILES: CC(C)[Si]1(OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)CO)O[Si](O1)(C(C)C)C(C)C)C(C)C
InChI: InChI=1S/C22H40N2O7Si2/c1-13(2)32(14(3)4)28-12-19-18(30-33(31-32,15(5)6)16(7)8)9-20(29-19)24-10-17(11-25)21(26)23-22(24)27/h10,13-16,18-20,25H,9,11-12H2,1-8H3,(H,23,26,27)/t18-,19+,20+/m0/s1
SMILES: CCOC[C@H]1C[C@]2(C(=C([C@@]1(C2=O)C(=O)OC)C3=CC=CC=C3)C4=CC=CC=C4)C
InChI: InChI=1S/C25H26O4/c1-4-29-16-19-15-24(2)20(17-11-7-5-8-12-17)21(18-13-9-6-10-14-18)25(19,22(24)26)23(27)28-3/h5-14,19H,4,15-16H2,1-3H3/t19-,24+,25+/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)NC(=O)COC(=O)C2=CC3=CC=CC=C3C=C2
InChI: InChI=1S/C21H24N2O4/c1-14-6-2-5-9-18(14)22-21(26)23-19(24)13-27-20(25)17-11-10-15-7-3-4-8-16(15)12-17/h3-4,7-8,10-12,14,18H,2,5-6,9,13H2,1H3,(H2,22,23,24,26)/t14-,18-/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)NCC5=CC=CC=C5)CN(C)CC6=CC=CC=C6
InChI: InChI=1S/C42H45N3O4/c1-30-39(28-45(2)27-32-13-7-4-8-14-32)48-41(49-40(30)35-19-17-33(29-46)18-20-35)36-23-21-34(22-24-36)38-16-10-9-15-37(38)26-44-42(47)43-25-31-11-5-3-6-12-31/h3-24,30,39-41,46H,25-29H2,1-2H3,(H2,43,44,47)/t30-,39+,40+,41+/m0/s1
SMILES: CCOC(=O)C1=C(NC2=C([C@@H]1C3=CC=C(C=C3)O)C(=O)[C@@H]([C@@H](C2)C)C(=O)OC)C
InChI: InChI=1S/C22H25NO6/c1-5-29-22(27)17-12(3)23-15-10-11(2)16(21(26)28-4)20(25)19(15)18(17)13-6-8-14(24)9-7-13/h6-9,11,16,18,23-24H,5,10H2,1-4H3/t11-,16-,18-/m1/s1
SMILES: CC(C)N1C[C@@]23C=C[C@@H](O2)[C@@H]([C@H]3C1=O)C(=O)[O-]
InChI: InChI=1S/C12H15NO4/c1-6(2)13-5-12-4-3-7(17-12)8(11(15)16)9(12)10(13)14/h3-4,6-9H,5H2,1-2H3,(H,15,16)/p-1/t7-,8+,9+,12-/m1/s1
SMILES: C[C@@H]1C=CC[C@@H]2[C@H]1C(=O)N(C2=O)C3=CC=CC=C3C(=O)NC4=CC(=C(C=C4)C)C
InChI: InChI=1S/C24H24N2O3/c1-14-11-12-17(13-16(14)3)25-22(27)18-8-4-5-10-20(18)26-23(28)19-9-6-7-15(2)21(19)24(26)29/h4-8,10-13,15,19,21H,9H2,1-3H3,(H,25,27)/t15-,19-,21+/m1/s1
SMILES: C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@H](C4)C(=O)O)C)C=O
InChI: InChI=1S/C20H30O3/c1-18(12-21)7-3-8-19(2)15(18)6-9-20-10-13(4-5-16(19)20)14(11-20)17(22)23/h12-16H,3-11H2,1-2H3,(H,22,23)/t13-,14+,15-,16+,18+,19-,20+/m1/s1
SMILES: CC[C@@H](C)N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]4([C@@H]2C1=O)C5=C(C(=CC=C5)Cl)NC4=O
InChI: InChI=1S/C20H22ClN3O3/c1-3-10(2)24-17(25)14-13-8-5-9-23(13)20(15(14)18(24)26)11-6-4-7-12(21)16(11)22-19(20)27/h4,6-7,10,13-15H,3,5,8-9H2,1-2H3,(H,22,27)/t10-,13+,14-,15+,20-/m1/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)N2C[C@@H](CC2=O)C(=O)OCC(=O)C3=CC(=C(C=C3)OC)OC
InChI: InChI=1S/C23H31NO6/c1-14-6-5-7-18(15(14)2)24-12-17(11-22(24)26)23(27)30-13-19(25)16-8-9-20(28-3)21(10-16)29-4/h8-10,14-15,17-18H,5-7,11-13H2,1-4H3/t14-,15+,17+,18-/m0/s1
SMILES: C=CCNC(=O)[C@H]1[C@@H]2C(=O)O[C@H]([C@H](N2[C@H]([C@@]13C4=C(C=CC(=C4)C#CCNC(=O)N)N(C3=O)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-])C6=CC(=CC=C6)OCCO)C7=CC=CC=C7)C8=CC=CC=C8
InChI: InChI=1S/C50H44N6O11/c1-2-24-52-45(58)40-42-46(59)67-43(34-14-7-4-8-15-34)41(33-12-5-3-6-13-33)55(42)44(35-16-9-17-37(29-35)65-27-26-57)50(40)38-28-31(11-10-25-53-48(51)61)20-23-39(38)54(47(50)60)49(62)66-30-32-18-21-36(22-19-32)56(63)64/h2-9,12-23,28-29,40-44,57H,1,24-27,30H2,(H,52,58)(H3,51,53,61)/t40-,41-,42-,43+,44+,50-/m1/s1
SMILES: C[C@]1(CC[C@@H]2C[C@H]1OO[C@]2(C)CSC3=CC=CC=C3)OC(=O)C(=O)Cl
InChI: InChI=1S/C18H21ClO5S/c1-17(22-16(21)15(19)20)9-8-12-10-14(17)23-24-18(12,2)11-25-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3/t12-,14-,17-,18-/m1/s1
SMILES: CC1=C(C(=CC=C1)[C@H]2C(=CC[C@@]3([C@]2(C(=O)N(C3=O)C4=CC=C(C=C4)F)Cl)Cl)C=C)O
InChI: InChI=1S/C23H18Cl2FNO3/c1-3-14-11-12-22(24)20(29)27(16-9-7-15(26)8-10-16)21(30)23(22,25)18(14)17-6-4-5-13(2)19(17)28/h3-11,18,28H,1,12H2,2H3/t18-,22-,23+/m1/s1
SMILES: C1C[C@H]2C[C@H]1C[C@H]2NC(=O)CSC3=NNC(=N3)C4=CC=CC=C4
InChI: InChI=1S/C17H20N4OS/c22-15(18-14-9-11-6-7-13(14)8-11)10-23-17-19-16(20-21-17)12-4-2-1-3-5-12/h1-5,11,13-14H,6-10H2,(H,18,22)(H,19,20,21)/t11-,13-,14+/m0/s1
SMILES: CCC(=O)C(=O)N(CC1=CC=C(C=C1)Cl)[C@@H]2C=C([C@H]3[C@@H]([C@H]2O)OC4=CC=CC=C34)C(=O)NCCO
InChI: InChI=1S/C26H27ClN2O6/c1-2-20(31)26(34)29(14-15-7-9-16(27)10-8-15)19-13-18(25(33)28-11-12-30)22-17-5-3-4-6-21(17)35-24(22)23(19)32/h3-10,13,19,22-24,30,32H,2,11-12,14H2,1H3,(H,28,33)/t19-,22+,23+,24+/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)COC(=O)C2=CC=C(C=C2)OC(F)F
InChI: InChI=1S/C18H23F2NO4/c1-11-4-3-5-15(12(11)2)21-16(22)10-24-17(23)13-6-8-14(9-7-13)25-18(19)20/h6-9,11-12,15,18H,3-5,10H2,1-2H3,(H,21,22)/t11-,12-,15+/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=CC(=O)C(=C[C@]34C)O
InChI: InChI=1S/C20H28O3/c1-18-11-17(22)16(21)10-12(18)4-5-13-14(18)6-8-19(2)15(13)7-9-20(19,3)23/h10-11,13-15,22-23H,4-9H2,1-3H3/t13-,14+,15+,18+,19+,20+/m1/s1
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C8CC8
InChI: InChI=1S/C49H53NO14/c1-26-32(61-45(58)37(53)36(28-15-9-6-10-16-28)50-42(55)29-17-11-7-12-18-29)24-49(59)41(63-44(57)30-19-13-8-14-20-30)39-47(5,33(52)23-34-48(39,25-60-34)64-27(2)51)40(54)38(35(26)46(49,3)4)62-43(56)31-21-22-31/h6-20,31-34,36-39,41,52-53,59H,21-25H2,1-5H3,(H,50,55)/t32-,33-,34+,36-,37+,38+,39?,41-,47+,48-,49+/m0/s1
SMILES: COC1=CC(=C(C=C1)O)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)NC6=CC=C(C=C6)F)C7=CC=C(C=C7)Cl)C(=O)N(C4=O)C8=CC=C(C=C8)N9CCOCC9
InChI: InChI=1S/C43H38ClFN4O7/c1-55-30-14-17-36(50)34(22-30)38-31-15-16-32-37(41(53)48(39(32)51)29-12-10-28(11-13-29)47-18-20-56-21-19-47)33(31)23-35-40(52)49(46-27-8-6-26(45)7-9-27)42(54)43(35,38)24-2-4-25(44)5-3-24/h2-15,17,22,32-33,35,37-38,46,50H,16,18-21,23H2,1H3/t32-,33+,35-,37-,38+,43+/m0/s1
SMILES: CCSC1=C([C@@H]([C@@H]2C(=N1)CCCC2=O)C3=CC=C(C=C3)Cl)C#N
InChI: InChI=1S/C18H17ClN2OS/c1-2-23-18-13(10-20)16(11-6-8-12(19)9-7-11)17-14(21-18)4-3-5-15(17)22/h6-9,16-17H,2-5H2,1H3/t16-,17+/m0/s1
SMILES: CC1CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COC(=O)C(C)(C)C)OC(=O)C(C)(C)C)Cl
InChI: InChI=1S/C20H31ClN2O7/c1-10-8-23(18(27)22-14(10)24)15-12(21)13(30-17(26)20(5,6)7)11(29-15)9-28-16(25)19(2,3)4/h10-13,15H,8-9H2,1-7H3,(H,22,24,27)/t10?,11-,12-,13-,15-/m1/s1
SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@@H](CN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@@H]3C=CCO[C@@H]3OC)O)Cl
InChI: InChI=1S/C26H36ClN3O7/c1-26(2,3)29-22(32)19-14-17(27)15-30(19)23(33)21(31)18(13-16-9-6-5-7-10-16)28-25(34)37-20-11-8-12-36-24(20)35-4/h5-11,17-21,24,31H,12-15H2,1-4H3,(H,28,34)(H,29,32)/t17-,18-,19-,20+,21-,24-/m0/s1
SMILES: CC[C@@H]1[C@@]2([C@H]3[C@H](C(=NCCN3C(=O)O2)[C@@H](C[C@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)OC4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)CC#CC5=CC=C(C=C5)OC6=CC=CC=N6)C)C)C
InChI: InChI=1S/C46H62N4O9/c1-11-35-46(8)40-29(4)37(48-23-24-50(40)44(54)59-46)27(2)26-45(7,21-14-15-32-17-19-33(20-18-32)56-36-16-12-13-22-47-36)41(30(5)38(51)31(6)42(53)57-35)58-43-39(52)34(49(9)10)25-28(3)55-43/h12-13,16-20,22,27-31,34-35,39-41,43,52H,11,21,23-26H2,1-10H3/t27-,28-,29+,30+,31-,34+,35-,39-,40-,41-,43?,45+,46-/m1/s1
SMILES: CCCC[C@H]1[C@H]([C@@H]1[C@@H](C2=CC=CC=C2)NC(=O)C3=CC=CC=C3)C
InChI: InChI=1S/C22H27NO/c1-3-4-15-19-16(2)20(19)21(17-11-7-5-8-12-17)23-22(24)18-13-9-6-10-14-18/h5-14,16,19-21H,3-4,15H2,1-2H3,(H,23,24)/t16-,19+,20+,21-/m1/s1
SMILES: C[C@@H]1C=CC[C@@H]2[C@H]1C(=O)N(C2=O)C3=CC=C(C=C3)C(=O)O[C@@H](C)C(=O)C4=CC=CC=C4
InChI: InChI=1S/C25H23NO5/c1-15-7-6-10-20-21(15)24(29)26(23(20)28)19-13-11-18(12-14-19)25(30)31-16(2)22(27)17-8-4-3-5-9-17/h3-9,11-16,20-21H,10H2,1-2H3/t15-,16+,20-,21+/m1/s1
SMILES: CC(=O)NC1=CC=C(C=C1)S[C@H]2CC(=NOC3CCCCO3)C4=C[C@@H]([C@H]([C@H]5[C@@H]4[C@@]2(OC6=C5C=C(C=C6)OC7=CC8=CC=CC=C8C=C7)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C50H58N2O8S/c1-3-27-57-50-46(61-40-22-18-37(19-23-40)51-33(2)55)32-44(52-60-47-16-8-11-28-56-47)42-30-36(14-6-9-25-53)41(15-7-10-26-54)48(49(42)50)43-31-39(21-24-45(43)59-50)58-38-20-17-34-12-4-5-13-35(34)29-38/h3-5,12-13,17-24,29-31,36,41,46-49,53-54H,1,6-11,14-16,25-28,32H2,2H3,(H,51,55)/t36-,41+,46-,47?,48+,49+,50+/m0/s1
SMILES: C1CCC(CC1)(CNC(=O)CCN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)[NH+]4CCOCC4
InChI: InChI=1S/C22H35N3O4/c26-19(8-11-25-20(27)17-6-2-3-7-18(17)21(25)28)23-16-22(9-4-1-5-10-22)24-12-14-29-15-13-24/h17-18H,1-16H2,(H,23,26)/p+1/t17-,18+
SMILES: CC(C)(C1=NC=C(O1)C2=CC(=CN=C2)Cl)N3CCN([C@@H](C3)C(=O)NCC(F)(F)F)C[C@H](C[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H]5[C@@H](COC6=CC=CC=C56)O)O
InChI: InChI=1S/C39H44ClF3N6O6/c1-38(2,37-45-19-33(55-37)26-15-27(40)18-44-17-26)49-13-12-48(30(21-49)36(53)46-23-39(41,42)43)20-28(50)16-25(14-24-8-4-3-5-9-24)35(52)47-34-29-10-6-7-11-32(29)54-22-31(34)51/h3-11,15,17-19,25,28,30-31,34,50-51H,12-14,16,20-23H2,1-2H3,(H,46,53)(H,47,52)/t25-,28+,30+,31-,34+/m1/s1
SMILES: C1CN2[C@@H]([C@@H]1O)C[C@H]([C@@H]2CO)OCC3=CC=CC=C3
InChI: InChI=1S/C15H21NO3/c17-9-13-15(8-12-14(18)6-7-16(12)13)19-10-11-4-2-1-3-5-11/h1-5,12-15,17-18H,6-10H2/t12-,13+,14-,15-/m1/s1
SMILES: CC1(O[C@H]([C@@H](O1)C(=O)OC)CSCC[C@@H](C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C
InChI: InChI=1S/C21H37NO8S/c1-19(2,3)29-16(23)13(22-18(25)30-20(4,5)6)10-11-31-12-14-15(17(24)26-9)28-21(7,8)27-14/h13-15H,10-12H2,1-9H3,(H,22,25)/t13-,14-,15+/m0/s1
SMILES: COC1=C2C3=C(C=C1)[C@@H]([C@@H]4[C@]5([C@]3(CCN4CC=C)[C@@H](O2)C(=O)CC5)O)O
InChI: InChI=1S/C20H23NO5/c1-3-9-21-10-8-19-14-11-4-5-13(25-2)16(14)26-18(19)12(22)6-7-20(19,24)17(21)15(11)23/h3-5,15,17-18,23-24H,1,6-10H2,2H3/t15-,17+,18-,19-,20+/m0/s1
SMILES: COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)NC6=CC(=CC=C6)[N+](=O)[O-]
InChI: InChI=1S/C27H24N2O9/c1-34-21-6-13(7-22(35-2)26(21)30)23-16-9-19-20(38-12-37-19)10-17(16)25(18-11-36-27(31)24(18)23)28-14-4-3-5-15(8-14)29(32)33/h3-10,18,23-25,28,30H,11-12H2,1-2H3/t18-,23+,24-,25+/m0/s1
SMILES: C[Si](C)(C)CCOCO[C@H]1[C@H](N(C(=O)N([C@@H]([C@@H]1OCOCC[Si](C)(C)C)CC2=CC=CC=C2)CC3=CC=CC=C3F)CC4=CC=CC=C4F)CC5=CC=CC=C5
InChI: InChI=1S/C45H60F2N2O5Si2/c1-55(2,3)27-25-51-33-53-43-41(29-35-17-9-7-10-18-35)48(31-37-21-13-15-23-39(37)46)45(50)49(32-38-22-14-16-24-40(38)47)42(30-36-19-11-8-12-20-36)44(43)54-34-52-26-28-56(4,5)6/h7-24,41-44H,25-34H2,1-6H3/t41-,42-,43+,44+/m1/s1
SMILES: CCCN([C@H]1CC(=NOC2CCCCO2)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)C(=O)OCC7=CC=CC=C7
InChI: InChI=1S/C49H61N3O11/c1-3-24-51(48(55)59-33-34-15-6-5-7-16-34)44-32-42(50-63-45-21-10-13-28-58-45)40-29-35(17-8-11-25-53)39(20-9-12-26-54)46-41-31-38(61-37-19-14-18-36(30-37)52(56)57)22-23-43(41)62-49(44,47(40)46)60-27-4-2/h4-7,14-16,18-19,22-23,29-31,35,39,44-47,53-54H,2-3,8-13,17,20-21,24-28,32-33H2,1H3/t35-,39+,44-,45?,46+,47+,49+/m0/s1
SMILES: CC1(O[C@@H]2C[C@@]3(C4=CC=CC=C4N(C3=O)CC5=CC=CC=C5)C(=C[C@H]2O1)C(=O)N(CC6=CC=CC=C6)C7=CC=CC=C7O[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C43H48N2O5Si/c1-41(2,3)51(6,7)50-36-25-17-16-24-35(36)44(28-30-18-10-8-11-19-30)39(46)33-26-37-38(49-42(4,5)48-37)27-43(33)32-22-14-15-23-34(32)45(40(43)47)29-31-20-12-9-13-21-31/h8-26,37-38H,27-29H2,1-7H3/t37-,38-,43-/m1/s1
SMILES: C[C@H]1CC[C@@H]([C@@H](C1)OC(=O)C[N+]2=C3CCCCCN3C(=C2)C4=CC=C(C=C4)Cl)C(C)C
InChI: InChI=1S/C26H36ClN2O2/c1-18(2)22-13-8-19(3)15-24(22)31-26(30)17-28-16-23(20-9-11-21(27)12-10-20)29-14-6-4-5-7-25(28)29/h9-12,16,18-19,22,24H,4-8,13-15,17H2,1-3H3/q+1/t19-,22+,24+/m0/s1
SMILES: C[C@H]1C=C([C@@H]2[C@@H]([C@H]1CO[C@H]2C3=CC=CC=C3O)C)C
InChI: InChI=1S/C17H22O2/c1-10-8-11(2)16-12(3)14(10)9-19-17(16)13-6-4-5-7-15(13)18/h4-8,10,12,14,16-18H,9H2,1-3H3/t10-,12+,14-,16+,17-/m0/s1
SMILES: COC1=CC=CC(=C1)NC(=O)[C@@H](C2=CC=CC=C2)OC(=O)[C@@H]3C[C@@H]4C[C@H]3C=C4
InChI: InChI=1S/C23H23NO4/c1-27-19-9-5-8-18(14-19)24-22(25)21(16-6-3-2-4-7-16)28-23(26)20-13-15-10-11-17(20)12-15/h2-11,14-15,17,20-21H,12-13H2,1H3,(H,24,25)/t15-,17+,20+,21+/m0/s1
SMILES: CC(=C[C@@H]1[C@@H](C1(C)C)C(=O)NC2=CC3=C(C=C2)C4=CC=CC=C4O3)C
InChI: InChI=1S/C22H23NO2/c1-13(2)11-17-20(22(17,3)4)21(24)23-14-9-10-16-15-7-5-6-8-18(15)25-19(16)12-14/h5-12,17,20H,1-4H3,(H,23,24)/t17-,20-/m1/s1
SMILES: C=CCO[C@@]12[C@H](CC(=NOCC3=CC=CC=C3)C4=C[C@@H]([C@H]([C@@H]([C@@H]41)C5=C(O2)C=CC(=C5)O)CCCCO)CCCCO)N(CC6=CC7=C(C=C6)OCO7)C(=O)CCC8CCCC8
InChI: InChI=1S/C50H62N2O9/c1-2-26-59-50-46(52(47(56)23-19-34-12-6-7-13-34)31-36-18-21-44-45(27-36)58-33-57-44)30-42(51-60-32-35-14-4-3-5-15-35)40-28-37(16-8-10-24-53)39(17-9-11-25-54)48(49(40)50)41-29-38(55)20-22-43(41)61-50/h2-5,14-15,18,20-22,27-29,34,37,39,46,48-49,53-55H,1,6-13,16-17,19,23-26,30-33H2/t37-,39+,46-,48+,49+,50+/m0/s1
SMILES: C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@H]([C@H](O2)COP(=O)(O)O)O)O
InChI: InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6+,7+,8-/m1/s1
SMILES: COC1=CC(=CC(=C1O)OC)C=C[C@@H]2[C@H]3[C@@H](C[C@@H]4C2=CC[C@H]5[C@@H]4C(=O)N(C5=O)CC6=CC=CS6)C(=O)N(C3=O)CC7=CC=CS7
InChI: InChI=1S/C34H32N2O7S2/c1-42-26-13-18(14-27(43-2)30(26)37)7-8-22-21-9-10-23-29(34(41)35(31(23)38)16-19-5-3-11-44-19)24(21)15-25-28(22)33(40)36(32(25)39)17-20-6-4-12-45-20/h3-9,11-14,22-25,28-29,37H,10,15-17H2,1-2H3/t22-,23-,24+,25+,28-,29-/m0/s1
SMILES: C1CCC2=NN([C@]([C@H]2C1)(C(F)(F)F)O)C(=O)COC3=CC=C(C=C3)C#N
InChI: InChI=1S/C17H16F3N3O3/c18-17(19,20)16(25)13-3-1-2-4-14(13)22-23(16)15(24)10-26-12-7-5-11(9-21)6-8-12/h5-8,13,25H,1-4,10H2/t13-,16-/m0/s1
SMILES: CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@](N[C@@H]2C3=CC=CC=C3O)(CCSC)C(=O)O
InChI: InChI=1S/C18H22N2O5S/c1-3-20-15(22)12-13(16(20)23)18(17(24)25,8-9-26-2)19-14(12)10-6-4-5-7-11(10)21/h4-7,12-14,19,21H,3,8-9H2,1-2H3,(H,24,25)/t12-,13+,14-,18-/m1/s1
SMILES: C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)OC(C(C(=O)O)O)OCC(=O)O)O
InChI: InChI=1S/C41H62O15/c1-36(2)14-16-41(35(51)52)17-15-39(6)20(21(41)18-36)8-9-23-38(5)12-11-24(37(3,4)22(38)10-13-40(23,39)7)54-34-27(45)29(26(44)30(56-34)32(49)50)55-33(28(46)31(47)48)53-19-25(42)43/h8,21-24,26-30,33-34,44-46H,9-19H2,1-7H3,(H,42,43)(H,47,48)(H,49,50)(H,51,52)/t21?,22?,23?,24-,26-,27+,28?,29-,30-,33?,34+,38-,39+,40+,41-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)(C2=CC=CC=C2)C3=CC=CC=C3)I)OC(=O)C)OC(=O)C
InChI: InChI=1S/C24H26IO9P/c1-15(26)30-14-20-22(31-16(2)27)23(32-17(3)28)21(25)24(33-20)34-35(29,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,20-24H,14H2,1-3H3/t20-,21+,22-,23-,24-/m1/s1
SMILES: C[C@H](CCCC(C)C)C1CC=C2[C@@]1(CCC3=C2CCC4[C@@]3([C@H](C[C@@H](C4(C)C)O)C#N)C)C
InChI: InChI=1S/C30H47NO/c1-19(2)9-8-10-20(3)23-12-13-24-22-11-14-26-28(4,5)27(32)17-21(18-31)30(26,7)25(22)15-16-29(23,24)6/h13,19-21,23,26-27,32H,8-12,14-17H2,1-7H3/t20-,21-,23?,26?,27+,29-,30-/m1/s1
SMILES: CC1=CC=C(C=C1)[C@@H]2[C@H]([C@@](CC(=C2C(=O)C)NC3=CC=C(C=C3)OC)(C)O)C(=O)C
InChI: InChI=1S/C25H29NO4/c1-15-6-8-18(9-7-15)23-22(16(2)27)21(14-25(4,29)24(23)17(3)28)26-19-10-12-20(30-5)13-11-19/h6-13,23-24,26,29H,14H2,1-5H3/t23-,24+,25-/m0/s1
SMILES: CC(=O)O[C@H]1CCN2[C@H]1[C@H]([C@@H]([C@H](C2=O)F)OC(=O)C)OCC3=CC=CC=C3
InChI: InChI=1S/C19H22FNO6/c1-11(22)26-14-8-9-21-16(14)18(25-10-13-6-4-3-5-7-13)17(27-12(2)23)15(20)19(21)24/h3-7,14-18H,8-10H2,1-2H3/t14-,15+,16+,17+,18+/m0/s1
SMILES: C[C@]12CC[C@@H](C[C@]1(CC[C@@H]2/C=N/OCCN(C)C)O)C3=CC=C(C=C3)CO
InChI: InChI=1S/C22H34N2O3/c1-21-10-8-19(18-6-4-17(16-25)5-7-18)14-22(21,26)11-9-20(21)15-23-27-13-12-24(2)3/h4-7,15,19-20,25-26H,8-14,16H2,1-3H3/b23-15+/t19-,20+,21+,22-/m0/s1
SMILES: C[C@@H]1CC[C@H]2[C@H]([C@@H](O[C@H]3C24[C@H]1CC[C@@](O3)(OO4)C)OC)C
InChI: InChI=1S/C16H26O5/c1-9-5-6-12-10(2)13(17-4)18-14-16(12)11(9)7-8-15(3,19-14)20-21-16/h9-14H,5-8H2,1-4H3/t9-,10-,11+,12+,13-,14-,15+,16?/m1/s1
SMILES: COC1=C(C(=CC(=C1)C=O)I)O[C@H]2C=C(C[C@H]([C@@H]2O)N(CCN3CCOCC3)C(=O)CCC4CCCC4)C(=O)NCCO
InChI: InChI=1S/C31H44IN3O8/c1-41-27-17-22(20-37)16-24(32)30(27)43-26-19-23(31(40)33-8-13-36)18-25(29(26)39)35(10-9-34-11-14-42-15-12-34)28(38)7-6-21-4-2-3-5-21/h16-17,19-21,25-26,29,36,39H,2-15,18H2,1H3,(H,33,40)/t25-,26+,29+/m1/s1
SMILES: CC1=C(C=C(C=C1)N2C(=O)[C@H]3[C@@H](N4CCCN4[C@@H]3C2=O)C5=CC=C(C=C5)Cl)Cl
InChI: InChI=1S/C21H19Cl2N3O2/c1-12-3-8-15(11-16(12)23)26-20(27)17-18(13-4-6-14(22)7-5-13)24-9-2-10-25(24)19(17)21(26)28/h3-8,11,17-19H,2,9-10H2,1H3/t17-,18-,19-/m0/s1
SMILES: CC(=O)N[C@@H]1C=C/C(=C(/OP(=O)(O)O)\OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)/O[C@H]1[C@@H]([C@@H](CO)O)O
InChI: InChI=1S/C20H30N4O17P2/c1-8(26)22-9-2-3-11(38-17(9)14(28)10(27)6-25)19(40-42(32,33)34)41-43(35,36)37-7-12-15(29)16(30)18(39-12)24-5-4-13(21)23-20(24)31/h2-5,9-10,12,14-18,25,27-30H,6-7H2,1H3,(H,22,26)(H,35,36)(H2,21,23,31)(H2,32,33,34)/b19-11+/t9-,10-,12-,14-,15-,16-,17-,18-/m1/s1
SMILES: CC(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)O)OCC3=CC=C(C=C3)OC)N=[N+]=[N-]
InChI: InChI=1S/C25H31N3O6/c1-4-17(2)33-25-22(27-28-26)24(32-15-19-10-12-20(30-3)13-11-19)23(29)21(34-25)16-31-14-18-8-6-5-7-9-18/h4-13,17,21-25,29H,1,14-16H2,2-3H3/t17?,21-,22-,23-,24-,25-/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=C(N=C3Cl)C#CCF)OC(=O)C)OC(=O)C
InChI: InChI=1S/C19H18ClFN4O7/c1-9(26)29-7-12-15(30-10(2)27)16(31-11(3)28)19(32-12)25-8-22-14-17(20)23-13(5-4-6-21)24-18(14)25/h8,12,15-16,19H,6-7H2,1-3H3/t12-,15-,16-,19-/m1/s1
SMILES: COC1=C(C=C(C=C1)[C@@H]2[C@H](C3=C(C=CC(=C3O2)OC)/C=C/C(=O)O)C(=O)OC)OC
InChI: InChI=1S/C22H22O8/c1-26-14-8-6-13(11-16(14)28-3)20-19(22(25)29-4)18-12(7-10-17(23)24)5-9-15(27-2)21(18)30-20/h5-11,19-20H,1-4H3,(H,23,24)/b10-7+/t19-,20+/m0/s1