EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[Si](C)(C)C(C)(C)C)CCC4=C3C=CC(=C4)OC
InChI: InChI=1S/C25H40O2Si/c1-24(2,3)28(6,7)27-23-13-12-22-21-10-8-17-16-18(26-5)9-11-19(17)20(21)14-15-25(22,23)4/h9,11,16,20-23H,8,10,12-15H2,1-7H3/t20-,21-,22+,23+,25+/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]([C@H]2C(=O)C(=O)[O-])[C@]3(CC[C@@H](CC3=O)OC(=O)C)C)C
InChI: InChI=1S/C29H46O6/c1-17(2)8-7-9-18(3)21-10-11-22-25(26(32)27(33)34)23(13-15-28(21,22)5)29(6)14-12-20(16-24(29)31)35-19(4)30/h17-18,20-23,25H,7-16H2,1-6H3,(H,33,34)/p-1/t18-,20+,21-,22+,23+,25+,28-,29-/m1/s1
SMILES: CC1=C2[C@H]([C@@H]([C@@](CC2=NO1)(C)O)C(=O)C)C3=CC(=CC=C3)OC
InChI: InChI=1S/C18H21NO4/c1-10(20)17-16(12-6-5-7-13(8-12)22-4)15-11(2)23-19-14(15)9-18(17,3)21/h5-8,16-17,21H,9H2,1-4H3/t16-,17+,18+/m1/s1
SMILES: CCOC1=NC(=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)F)N
InChI: InChI=1S/C12H16FN5O4/c1-2-21-10-7-9(16-12(14)17-10)18(4-15-7)11-6(13)8(20)5(3-19)22-11/h4-6,8,11,19-20H,2-3H2,1H3,(H2,14,16,17)/t5-,6-,8-,11-/m1/s1
SMILES: C(CO)[N+](CCO)(CCO)CC(CO[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H](C=O)[C@@H](CO)O[C@@H](CC(=O)[O-])O)CO)O)O)O
InChI: InChI=1S/C22H41NO16/c24-4-1-23(2-5-25,3-6-26)8-13(30)12-36-21-20(35)19(34)16(11-29)39-22(21)38-15(10-28)14(9-27)37-18(33)7-17(31)32/h10,13-16,18-22,24-27,29-30,33-35H,1-9,11-12H2/t13?,14-,15+,16-,18+,19-,20+,21-,22+/m1/s1
SMILES: C[C@@]1(CC(=O)[C@H]([C@H]([C@H]1C(=O)OC)C2=CC=C(C=C2)N(C)C)C(=O)OC)O
InChI: InChI=1S/C19H25NO6/c1-19(24)10-13(21)15(17(22)25-4)14(16(19)18(23)26-5)11-6-8-12(9-7-11)20(2)3/h6-9,14-16,24H,10H2,1-5H3/t14-,15-,16+,19+/m1/s1
SMILES: C1CC[C@]2(CCN([C@@H]([C@H]2C1)C3=CC4=C(C=C3)OCO4)CC(=O)NC5=CC=CC=C5)O
InChI: InChI=1S/C24H28N2O4/c27-22(25-18-6-2-1-3-7-18)15-26-13-12-24(28)11-5-4-8-19(24)23(26)17-9-10-20-21(14-17)30-16-29-20/h1-3,6-7,9-10,14,19,23,28H,4-5,8,11-13,15-16H2,(H,25,27)/t19-,23-,24-/m1/s1
SMILES: CC1([C@@H]([C@@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)/C=C(/C(F)(F)F)\Cl)C
InChI: InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-/t17-,18-,20-/m1/s1
SMILES: C1=CC=C2C(=C1)[C@H]3[C@@H](N2)C(=CC4=C(C=CC(=C34)O)O)[N+](=O)[O-]
InChI: InChI=1S/C16H12N2O4/c19-12-5-6-13(20)14-9(12)7-11(18(21)22)16-15(14)8-3-1-2-4-10(8)17-16/h1-7,15-17,19-20H/t15-,16+/m1/s1
SMILES: C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=C4)OCC=C)[C@@H]1C/C(=N\O)/C2=O
InChI: InChI=1S/C21H23NO3/c1-3-10-25-14-5-7-15-13(11-14)4-6-17-16(15)8-9-21(2)18(17)12-19(22-24)20(21)23/h3,5-7,11,16,18,24H,1,4,8-10,12H2,2H3/b22-19+/t16-,18+,21+/m1/s1
SMILES: C1[C@]23[C@@H](C4[C@@](C(C2[C@H](N=C(N3)N)O)OC1(O4)O)(CO)O)O
InChI: InChI=1S/C11H17N3O7/c12-8-13-7(17)3-5-10(18,2-15)6-4(16)9(3,14-8)1-11(19,20-5)21-6/h3-7,15-19H,1-2H2,(H3,12,13,14)/t3?,4-,5?,6?,7-,9-,10+,11?/m1/s1
SMILES: CC1=C(C=CS1)CC[C@@H](/C=C/[C@H]2[C@@H](C[C@@H]([C@@H]2C/C=C\CCCC(=O)O)O)O)O
InChI: InChI=1S/C22H32O5S/c1-15-16(12-13-28-15)8-9-17(23)10-11-19-18(20(24)14-21(19)25)6-4-2-3-5-7-22(26)27/h2,4,10-13,17-21,23-25H,3,5-9,14H2,1H3,(H,26,27)/b4-2-,11-10+/t17-,18+,19+,20-,21+/m0/s1
SMILES: [2H][C@]1([C@H](C=CC2=CC=CC=C21)CCCC)C(=O)OC3=C(C=C(C=C3C(C)(C)C)OC)C(C)(C)C
InChI: InChI=1S/C30H40O3/c1-9-10-13-21-17-16-20-14-11-12-15-23(20)26(21)28(31)33-27-24(29(2,3)4)18-22(32-8)19-25(27)30(5,6)7/h11-12,14-19,21,26H,9-10,13H2,1-8H3/t21-,26+/m0/s1/i26D
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]3[C@@H](CO[C@H](O3)C4=CC=CC=C4)O[C@@H]([C@@H]2OC(=O)C5=CC=CC=C5)OCC=C)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)OC(=O)C8=CC=CC=C8
InChI: InChI=1S/C50H46O14/c1-3-29-55-49-42(61-46(53)34-23-13-6-14-24-34)41(39-37(58-49)30-56-48(63-39)36-27-17-8-18-28-36)64-50-43(62-47(54)35-25-15-7-16-26-35)40(60-45(52)33-21-11-5-12-22-33)38(31(2)57-50)59-44(51)32-19-9-4-10-20-32/h3-28,31,37-43,48-50H,1,29-30H2,2H3/t31-,37+,38-,39+,40+,41-,42+,43+,48+,49-,50-/m0/s1
SMILES: COC(=O)CCC[C@@H]1[C@@H]2C(=O)[C@@](CS2)([C@@]3([C@H]1SC[C@H]3NC(=O)C4=CC=CC=C4)O)NC(=O)C5=CC=CC=C5
InChI: InChI=1S/C28H30N2O6S2/c1-36-21(31)14-8-13-19-22-23(32)27(16-38-22,30-26(34)18-11-6-3-7-12-18)28(35)20(15-37-24(19)28)29-25(33)17-9-4-2-5-10-17/h2-7,9-12,19-20,22,24,35H,8,13-16H2,1H3,(H,29,33)(H,30,34)/t19-,20-,22-,24+,27+,28-/m1/s1
SMILES: CC(C)[C@H]1[C@@H]2CC=C[C@@H]2C3=C(N1)C=CC(=C3)C(=O)O
InChI: InChI=1S/C16H19NO2/c1-9(2)15-12-5-3-4-11(12)13-8-10(16(18)19)6-7-14(13)17-15/h3-4,6-9,11-12,15,17H,5H2,1-2H3,(H,18,19)/t11-,12+,15-/m0/s1
SMILES: C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OCCOC(=O)C(C)CN5CCCCC5)C
InChI: InChI=1S/C26H43NO7/c1-17-8-9-21-19(3)23(31-24-26(21)20(17)10-11-25(4,32-24)33-34-26)30-15-14-29-22(28)18(2)16-27-12-6-5-7-13-27/h17-21,23-24H,5-16H2,1-4H3/t17-,18?,19-,20+,21+,23+,24-,25-,26-/m1/s1
SMILES: C[C@@H](C(=O)NC1=NC(=CS1)/C(=N\OC)/C(=O)N[C@H]2[C@@H]3N(C2=O)C(=CCS3)C(=O)OCOC(=O)C(C)(C)C)N
InChI: InChI=1S/C22H28N6O8S2/c1-10(23)15(29)26-21-24-11(8-38-21)13(27-34-5)16(30)25-14-17(31)28-12(6-7-37-18(14)28)19(32)35-9-36-20(33)22(2,3)4/h6,8,10,14,18H,7,9,23H2,1-5H3,(H,25,30)(H,24,26,29)/b27-13+/t10-,14+,18+/m0/s1
SMILES: C/C=C\C[C@H]([C@@H]1[C@H](OC(O1)(C)C)[C@@H](C/C=C\C(=O)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C28H54O6Si2/c1-15-16-18-21(33-35(11,12)26(2,3)4)24-25(32-28(8,9)31-24)22(19-17-20-23(29)30-10)34-36(13,14)27(5,6)7/h15-17,20-22,24-25H,18-19H2,1-14H3/b16-15-,20-17-/t21-,22-,24-,25-/m1/s1
SMILES: CC(C)CNC(=O)CN1C[C@@H]([C@H]([C@@H]1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C25H30N2O6/c1-15(2)11-26-22(28)13-27-12-19(17-6-9-20-21(10-17)33-14-32-20)23(25(29)30)24(27)16-4-7-18(31-3)8-5-16/h4-10,15,19,23-24H,11-14H2,1-3H3,(H,26,28)(H,29,30)/t19-,23-,24+/m1/s1
SMILES: CC1=CC=C(C=C1)N2[C@@H]([C@H](C2=O)[C@@H]3C=CC[C@H]4[C@@H]3C(=O)C=CC4=O)C5=CC=CC=C5
InChI: InChI=1S/C26H23NO3/c1-16-10-12-18(13-11-16)27-25(17-6-3-2-4-7-17)24(26(27)30)20-9-5-8-19-21(28)14-15-22(29)23(19)20/h2-7,9-15,19-20,23-25H,8H2,1H3/t19-,20-,23+,24-,25-/m1/s1
SMILES: CC1(O[C@H]2[C@@H](O1)[C@H](O[C@H]3[C@@H]2OC(O3)(C)C)C(=O)OC4=CC=CC5=CC=CC=C54)C
InChI: InChI=1S/C22H24O7/c1-21(2)26-15-16(27-21)18-20(29-22(3,4)28-18)25-17(15)19(23)24-14-11-7-9-12-8-5-6-10-13(12)14/h5-11,15-18,20H,1-4H3/t15-,16+,17+,18-,20-/m1/s1
SMILES: COC(=O)C1=CC=C(O1)C[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI: InChI=1S/C41H42O8/c1-43-41(42)35-23-22-34(48-35)24-36-38(45-26-31-16-8-3-9-17-31)40(47-28-33-20-12-5-13-21-33)39(46-27-32-18-10-4-11-19-32)37(49-36)29-44-25-30-14-6-2-7-15-30/h2-23,36-40H,24-29H2,1H3/t36-,37+,38-,39+,40+/m0/s1
SMILES: CC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C4=C3N(C(=O)N(C4=O)COC)COCC5=CC=CC=C5)O)OC(=O)C6=CC=C(C=C6)C
InChI: InChI=1S/C37H37N3O10/c1-23-9-13-26(14-10-23)35(43)48-20-30-29(50-36(44)27-15-11-24(2)12-16-27)17-31(49-30)38-18-28(41)32-33(38)39(37(45)40(21-46-3)34(32)42)22-47-19-25-7-5-4-6-8-25/h4-16,18,29-31,41H,17,19-22H2,1-3H3/t29-,30+,31+/m0/s1
SMILES: C1=CC(=CC2=C1C=CN(C2=S)[C@@H]3[C@@H]([C@@H]([C@@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)F
InChI: InChI=1S/C14H17FNO13P3S/c15-8-2-1-7-3-4-16(14(33)9(7)5-8)13-12(18)11(17)10(27-13)6-26-31(22,23)29-32(24,25)28-30(19,20)21/h1-5,10-13,17-18H,6H2,(H,22,23)(H,24,25)(H2,19,20,21)/t10-,11+,12+,13-/m0/s1
SMILES: C[C@@]12CC[C@H]([C@@]([C@H]1CC3=C([C@H]2CC(=O)NCC4=CC5=C(C=C4)OCO5)N=C(S3)NC(=O)C6=C(C=CC=C6F)F)(C)CO)O
InChI: InChI=1S/C31H33F2N3O6S/c1-30-9-8-24(38)31(2,14-37)23(30)12-22-27(35-29(43-22)36-28(40)26-18(32)4-3-5-19(26)33)17(30)11-25(39)34-13-16-6-7-20-21(10-16)42-15-41-20/h3-7,10,17,23-24,37-38H,8-9,11-15H2,1-2H3,(H,34,39)(H,35,36,40)/t17-,23+,24-,30+,31+/m1/s1
SMILES: C1C[C@H]2C[C@@H]1[C@H]([C@H]2C(=O)[O-])C(=O)NNC(=O)C3=CC=C(O3)Br
InChI: InChI=1S/C14H15BrN2O5/c15-9-4-3-8(22-9)12(18)16-17-13(19)10-6-1-2-7(5-6)11(10)14(20)21/h3-4,6-7,10-11H,1-2,5H2,(H,16,18)(H,17,19)(H,20,21)/p-1/t6-,7+,10-,11+/m1/s1
SMILES: C1CN(C[C@@H]2[C@@H]1CNC2=O)CC3=CN(C4=CN=C(C=C43)C(=O)NO)CC5=C(C=C(C=C5)F)F
InChI: InChI=1S/C23H23F2N5O3/c24-16-2-1-14(19(25)5-16)10-30-11-15(17-6-20(23(32)28-33)26-8-21(17)30)9-29-4-3-13-7-27-22(31)18(13)12-29/h1-2,5-6,8,11,13,18,33H,3-4,7,9-10,12H2,(H,27,31)(H,28,32)/t13-,18+/m0/s1
SMILES: CC(=C)C1CC(CCC1(C)C=C)/C(=C\C=C\C(C)(C)O[C@@H]2[C@H]([C@@H]([C@@H](CO2)O)O)O)/C
InChI: InChI=1S/C25H40O5/c1-8-25(7)13-11-18(14-19(25)16(2)3)17(4)10-9-12-24(5,6)30-23-22(28)21(27)20(26)15-29-23/h8-10,12,18-23,26-28H,1-2,11,13-15H2,3-7H3/b12-9+,17-10-/t18?,19?,20-,21-,22+,23-,25?/m1/s1
SMILES: C[C@@H]([C@@H]1[C@H](C(=O)N1[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)N4[C@H](COC4=O)C5=CC=CC=C5)O[Si](C(C)C)(C(C)C)C(C)C
InChI: InChI=1S/C39H54N2O4Si2/c1-27(2)46(28(3)4,29(5)6)45-30(7)35-36(40-34(26-44-38(40)43)31-20-14-11-15-21-31)37(42)41(35)47(39(8,9)10,32-22-16-12-17-23-32)33-24-18-13-19-25-33/h11-25,27-30,34-36H,26H2,1-10H3/t30-,34+,35+,36+/m0/s1
SMILES: CCOC(=O)C1=C(NC2=CC=CC=C2N=C1NC(=O)[C@H]3C[C@H]4C[C@@H]3C=C4)C
InChI: InChI=1S/C21H23N3O3/c1-3-27-21(26)18-12(2)22-16-6-4-5-7-17(16)23-19(18)24-20(25)15-11-13-8-9-14(15)10-13/h4-9,13-15,22H,3,10-11H2,1-2H3,(H,23,24,25)/t13-,14+,15+/m1/s1
SMILES: CC1(OC[C@@H](O1)[C@H]([C@H]2[C@H](OC(O2)(C)C)[C@@H](C#C)OCC3=CC=CC=C3)OCC4=CC=CC=C4)C
InChI: InChI=1S/C28H34O6/c1-6-22(29-17-20-13-9-7-10-14-20)25-26(34-28(4,5)33-25)24(23-19-31-27(2,3)32-23)30-18-21-15-11-8-12-16-21/h1,7-16,22-26H,17-19H2,2-5H3/t22-,23-,24-,25-,26+/m1/s1
SMILES: CCCN([C@H]1CC(=NOC)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)OC5=CC(=C(C=C5)OC)C=O)OCC=C)CCCCO)CCCCO)C(=O)OCC(C)(C)C
InChI: InChI=1S/C45H62N2O10/c1-8-20-47(43(51)54-29-44(3,4)5)40-27-37(46-53-7)35-25-30(14-10-12-21-48)34(15-11-13-22-49)41-36-26-33(56-32-16-18-38(52-6)31(24-32)28-50)17-19-39(36)57-45(40,42(35)41)55-23-9-2/h9,16-19,24-26,28,30,34,40-42,48-49H,2,8,10-15,20-23,27,29H2,1,3-7H3/t30-,34+,40-,41+,42+,45+/m0/s1
SMILES: C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)CC(=O)OCC(=O)NC3=CC=CC=C3F
InChI: InChI=1S/C18H17FN2O5/c19-13-7-3-4-8-14(13)20-15(22)10-26-16(23)9-21-17(24)11-5-1-2-6-12(11)18(21)25/h1-4,7-8,11-12H,5-6,9-10H2,(H,20,22)/t11-,12-/m1/s1
SMILES: CCCN([C@H]1CC(=NOCC2=CC=CC=C2)C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OCC6=CC=CC=C6F)OCC=C)CCCCO)CCCCO)C(=O)OCC
InChI: InChI=1S/C47H59FN2O8/c1-4-24-50(46(53)54-6-3)43-30-41(49-57-31-33-16-8-7-9-17-33)38-28-34(18-12-14-25-51)37(20-13-15-26-52)44-39-29-36(55-32-35-19-10-11-21-40(35)48)22-23-42(39)58-47(43,45(38)44)56-27-5-2/h5,7-11,16-17,19,21-23,28-29,34,37,43-45,51-52H,2,4,6,12-15,18,20,24-27,30-32H2,1,3H3/t34-,37+,43-,44+,45+,47+/m0/s1
SMILES: CCC(C)(C)[C@@H]1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)[C@H]3CC=CC[C@H]3C(=O)O
InChI: InChI=1S/C22H30N2O4S/c1-4-22(2,3)12-9-10-15-16(11-12)29-20(17(15)18(23)25)24-19(26)13-7-5-6-8-14(13)21(27)28/h5-6,12-14H,4,7-11H2,1-3H3,(H2,23,25)(H,24,26)(H,27,28)/t12-,13+,14-/m1/s1
SMILES: C1=CC=C2[C@@H]3C([C@@H]([C@H](N3C=CC2=C1)C(=O)N)C4=C(C=C(C=C4)Cl)Cl)(C#N)C#N
InChI: InChI=1S/C21H14Cl2N4O/c22-13-5-6-15(16(23)9-13)17-18(20(26)28)27-8-7-12-3-1-2-4-14(12)19(27)21(17,10-24)11-25/h1-9,17-19H,(H2,26,28)/t17-,18+,19-/m1/s1
SMILES: COC(=O)[C@@H]1[C@H]2CCCCC2=C3CCCC[C@@H]3[C@@H]1C(=O)C4=CC=CC=C4
InChI: InChI=1S/C23H28O3/c1-26-23(25)21-19-14-8-6-12-17(19)16-11-5-7-13-18(16)20(21)22(24)15-9-3-2-4-10-15/h2-4,9-10,18-21H,5-8,11-14H2,1H3/t18-,19-,20-,21+/m0/s1
SMILES: CCN(CC)C1=C(N=C(C=C1)N2CCN(CC2)CC#C[C@]3(CC[C@@H]4[C@@]3(C[C@@H](C5=C6CCC(=O)C=C6CC[C@@H]45)C7=CC=C(C=C7)N(C)C)C)O)N(CC)CC
InChI: InChI=1S/C46H64N6O2/c1-8-50(9-2)41-21-22-42(47-44(41)51(10-3)11-4)52-29-27-49(28-30-52)26-12-24-46(54)25-23-40-38-19-15-34-31-36(53)18-20-37(34)43(38)39(32-45(40,46)5)33-13-16-35(17-14-33)48(6)7/h13-14,16-17,21-22,31,38-40,54H,8-11,15,18-20,23,25-30,32H2,1-7H3/t38-,39+,40-,45-,46+/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H](C[C@H](C(O1)O)OCC2=CC=CC=C2)OCC3=CC=CC=C3
InChI: InChI=1S/C22H26O6/c1-16(23)25-15-21-19(26-13-17-8-4-2-5-9-17)12-20(22(24)28-21)27-14-18-10-6-3-7-11-18/h2-11,19-22,24H,12-15H2,1H3/t19-,20+,21+,22?/m0/s1
SMILES: C1=C(C(=NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CS)O)F)N)I
InChI: InChI=1S/C9H11FIN3O3S/c10-5-6(15)4(2-18)17-8(5)14-1-3(11)7(12)13-9(14)16/h1,4-6,8,15,18H,2H2,(H2,12,13,16)/t4-,5+,6-,8-/m1/s1
SMILES: C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C=C4[C@@]3([C@H](C[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@@H]([C@H](C6)N=[N+]=[N-])O)C)OC(=O)C(C)(C)C)C)C)OC1
InChI: InChI=1S/C32H49N3O5/c1-17-10-11-32(38-16-17)18(2)27-25(40-32)13-22-20-9-8-19-12-23(34-35-33)24(36)15-30(19,6)21(20)14-26(31(22,27)7)39-28(37)29(3,4)5/h13,17-21,23-27,36H,8-12,14-16H2,1-7H3/t17-,18-,19-,20+,21-,23-,24-,25-,26-,27-,30-,31+,32+/m0/s1
SMILES: C1=CN(C2=NC=NC(=C21)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O
InChI: InChI=1S/C15H21N5O5S/c16-8(15(23)24)2-4-26-5-9-10(21)11(22)14(25-9)20-3-1-7-12(17)18-6-19-13(7)20/h1,3,6,8-11,14,21-22H,2,4-5,16H2,(H,23,24)(H2,17,18,19)/t8-,9+,10+,11+,14+/m0/s1
SMILES: C1CCCOC2=CC=CC(=C2)[C@@H]3[C@@H](C4=CC(=CC=C4)OCC1)OS(=O)O3
InChI: InChI=1S/C20H22O5S/c21-26-24-19-15-7-5-9-17(13-15)22-11-3-1-2-4-12-23-18-10-6-8-16(14-18)20(19)25-26/h5-10,13-14,19-20H,1-4,11-12H2/t19-,20-/m1/s1
SMILES: CCC(=O)O[C@H]1[C@H]([C@@H](O[C@@H]1C(=O)NC)N2C=NC3=C(N=C(N=C32)Cl)NCC4=CC(=CC=C4)I)O
InChI: InChI=1S/C21H22ClIN6O5/c1-3-12(30)33-15-14(31)20(34-16(15)19(32)24-2)29-9-26-13-17(27-21(22)28-18(13)29)25-8-10-5-4-6-11(23)7-10/h4-7,9,14-16,20,31H,3,8H2,1-2H3,(H,24,32)(H,25,27,28)/t14-,15+,16+,20-/m1/s1
SMILES: C[C@H]1CC2=C([C@@H](NC3=CC=CC=C3N2)C4=C(C(=CC=C4)Cl)Cl)C(=O)[C@H]1C(=O)OC
InChI: InChI=1S/C22H20Cl2N2O3/c1-11-10-16-18(21(27)17(11)22(28)29-2)20(12-6-5-7-13(23)19(12)24)26-15-9-4-3-8-14(15)25-16/h3-9,11,17,20,25-26H,10H2,1-2H3/t11-,17-,20-/m0/s1
SMILES: C[C@]12CC[C@@H]3[C@]4(CCC(C[C@]45C=C[C@@]3([C@@H]1CC[C@]2(CN(CC6=CC=CC7=CC=CC=C76)C(=O)OC8=CC9=CC=CC=C9C=C8)O)C(=C5)C(=O)C1CCCCC1)O)C
InChI: InChI=1S/C51H57NO5/c1-47-24-21-39(53)30-49(47)27-28-51(42(31-49)45(54)36-13-4-3-5-14-36)43(47)22-25-48(2)44(51)23-26-50(48,56)33-52(32-38-17-10-16-35-12-8-9-18-41(35)38)46(55)57-40-20-19-34-11-6-7-15-37(34)29-40/h6-12,15-20,27-29,31,36,39,43-44,53,56H,3-5,13-14,21-26,30,32-33H2,1-2H3/t39?,43-,44-,47-,48+,49+,50-,51-/m1/s1
SMILES: CCC1=C(C(=C2C=C(C=CC2=N1)C)C(=O)N[C@@H]3CCCC[C@@H]3C)C
InChI: InChI=1S/C21H28N2O/c1-5-17-15(4)20(16-12-13(2)10-11-19(16)22-17)21(24)23-18-9-7-6-8-14(18)3/h10-12,14,18H,5-9H2,1-4H3,(H,23,24)/t14-,18+/m0/s1
SMILES: C[C@H]([C@@H]1CC[C@H]2[C@]1(CC[C@@H]3[C@@H]2CC[C@@H]4[C@]3(CC[C@@H](C4)O[Si](C)(C)C(C)(C)C)C)C)O
InChI: InChI=1S/C27H50O2Si/c1-18(28)22-11-12-23-21-10-9-19-17-20(29-30(7,8)25(2,3)4)13-15-26(19,5)24(21)14-16-27(22,23)6/h18-24,28H,9-17H2,1-8H3/t18-,19+,20+,21-,22+,23-,24-,26-,27+/m1/s1
SMILES: CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)C)NC(=S)N[C@@H]2CCCC[C@@H]2C
InChI: InChI=1S/C19H31N3O2S2/c1-5-22(6-2)26(23,24)16-12-11-15(4)18(13-16)21-19(25)20-17-10-8-7-9-14(17)3/h11-14,17H,5-10H2,1-4H3,(H2,20,21,25)/t14-,17+/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)C4=CC=CC=C4CNC(=O)CCCC(=O)O)CSC5=CC=C(C=C5)NC(=O)C
InChI: InChI=1S/C39H42N2O7S/c1-25-35(24-49-33-20-18-32(19-21-33)41-26(2)43)47-39(48-38(25)29-12-10-27(23-42)11-13-29)30-16-14-28(15-17-30)34-7-4-3-6-31(34)22-40-36(44)8-5-9-37(45)46/h3-4,6-7,10-21,25,35,38-39,42H,5,8-9,22-24H2,1-2H3,(H,40,44)(H,41,43)(H,45,46)/t25-,35+,38+,39+/m0/s1
SMILES: CSC1=C(C=C2C(=C1)C=CN(C2=O)[C@@H]3[C@@H]([C@@H]([C@@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)F
InChI: InChI=1S/C15H19FNO14P3S/c1-35-11-4-7-2-3-17(14(20)8(7)5-9(11)16)15-13(19)12(18)10(29-15)6-28-33(24,25)31-34(26,27)30-32(21,22)23/h2-5,10,12-13,15,18-19H,6H2,1H3,(H,24,25)(H,26,27)(H2,21,22,23)/t10-,12+,13+,15-/m0/s1
SMILES: CCCCCCCCCCCOC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI: InChI=1S/C17H34O6/c1-2-3-4-5-6-7-8-9-10-11-22-17-16(21)15(20)14(19)13(12-18)23-17/h13-21H,2-12H2,1H3/t13-,14-,15+,16-,17?/m1/s1
SMILES: C[C@]12CCCC([C@@H]1[C@@H](C=C3[C@@H]2COC3=O)O)(C)C
InChI: InChI=1S/C15H22O3/c1-14(2)5-4-6-15(3)10-8-18-13(17)9(10)7-11(16)12(14)15/h7,10-12,16H,4-6,8H2,1-3H3/t10-,11+,12-,15+/m0/s1
SMILES: CCC(=O)N(CC1=CC=CC=C1)[C@@H]2CC(=C[C@@H]([C@H]2O)OC3=C(C=C(C=C3I)CO)OC)C(=O)NCCO
InChI: InChI=1S/C27H33IN2O7/c1-3-24(33)30(15-17-7-5-4-6-8-17)21-13-19(27(35)29-9-10-31)14-22(25(21)34)37-26-20(28)11-18(16-32)12-23(26)36-2/h4-8,11-12,14,21-22,25,31-32,34H,3,9-10,13,15-16H2,1-2H3,(H,29,35)/t21-,22+,25+/m1/s1
SMILES: CCO[C@@H]1[C@@H]([C@@H](C=C(O1)C(=O)NC2=CC=C(C=C2)C3=NC4=C(S3)C=C(C=C4)C)C(C)C)CCCO
InChI: InChI=1S/C28H34N2O4S/c1-5-33-28-21(7-6-14-31)22(17(2)3)16-24(34-28)26(32)29-20-11-9-19(10-12-20)27-30-23-13-8-18(4)15-25(23)35-27/h8-13,15-17,21-22,28,31H,5-7,14H2,1-4H3,(H,29,32)/t21-,22+,28+/m1/s1
SMILES: CC(C)N1C[C@@H]2[C@@H]([C@@H]3[C@H](O2)OC(O3)(C)C)O[P@@]1OC(C)C
InChI: InChI=1S/C14H26NO5P/c1-8(2)15-7-10-11(20-21(15)19-9(3)4)12-13(16-10)18-14(5,6)17-12/h8-13H,7H2,1-6H3/t10-,11+,12-,13-,21+/m1/s1
SMILES: C1C[NH+]2C[C@H]3CC=CC[C@H]3[C@H]2C4=C1C5=CC=CC=C5N4
InChI: InChI=1S/C18H20N2/c1-2-6-13-12(5-1)11-20-10-9-15-14-7-3-4-8-16(14)19-17(15)18(13)20/h1-4,7-8,12-13,18-19H,5-6,9-11H2/p+1/t12-,13-,18+/m1/s1
SMILES: CSC1=CC=C(C=C1)[C@H]2[C@@H]3C(=O)CCC=C3NC4=NC5=CC=CC=C5N24
InChI: InChI=1S/C21H19N3OS/c1-26-14-11-9-13(10-12-14)20-19-16(6-4-8-18(19)25)23-21-22-15-5-2-3-7-17(15)24(20)21/h2-3,5-7,9-12,19-20H,4,8H2,1H3,(H,22,23)/t19-,20-/m0/s1
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3C2=CC=C4[C@@]3(CCC=C4)C)O[Si](C)(C)C(C)(C)C)C)[C@@H](CCC(C)C)O[Si](C)(C)C(C)(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChI: InChI=1S/C39H70O2Si2.3CO.Fe/c1-27(2)19-24-33(40-42(12,13)36(4,5)6)28(3)31-22-23-32-30-21-20-29-18-16-17-25-38(29,10)35(30)34(26-39(31,32)11)41-43(14,15)37(7,8)9;3*1-2;/h16,18,20-21,27-28,31-35H,17,19,22-26H2,1-15H3;;;;/t28-,31+,32-,33+,34+,35+,38-,39+;;;;/m0..../s1
SMILES: C[C@H](CCC(=O)OC)C1CCC2[C@@]1(CCC3C2[C@H]([C@H](C4[C@@]3(CC[C@H](C4)OC(=O)C)C)OC(=O)C)OC(=O)C)C
InChI: InChI=1S/C31H48O8/c1-17(8-11-26(35)36-7)22-9-10-23-27-24(13-15-30(22,23)5)31(6)14-12-21(37-18(2)32)16-25(31)28(38-19(3)33)29(27)39-20(4)34/h17,21-25,27-29H,8-16H2,1-7H3/t17-,21-,22?,23?,24?,25?,27?,28+,29-,30-,31-/m1/s1
SMILES: C1CCC2=NS(=O)(=O)C3=C(N2CC1)C=CC(=C3)C(=O)N4CC[C@H]5CCCC[C@@H]5C4
InChI: InChI=1S/C22H29N3O3S/c26-22(24-13-11-16-6-3-4-7-18(16)15-24)17-9-10-19-20(14-17)29(27,28)23-21-8-2-1-5-12-25(19)21/h9-10,14,16,18H,1-8,11-13,15H2/t16-,18-/m1/s1
SMILES: CC(C)[C@H]1CC[C@]2([C@@H]([C@@H]1CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CC[C@@]2(CO)O)C
InChI: InChI=1S/C21H38O8/c1-11(2)12-4-6-20(3)14(5-7-21(20,27)10-23)13(12)9-28-19-18(26)17(25)16(24)15(8-22)29-19/h11-19,22-27H,4-10H2,1-3H3/t12-,13-,14-,15-,16-,17+,18-,19-,20+,21+/m1/s1
SMILES: CC(C)C(=O)NC1=NC2=C(C(=N1)OC3=C(C=CC(=C3)Cl)Cl)N=CN2[C@H]4C[C@@H]([C@H](O4)COC(C5=CC=CC=C5)(C6=CC=C(C=C6)OC)C7=CC=C(C=C7)OC)O[P+](=O)[O-]
InChI: InChI=1S/C41H38Cl2N5O9P/c1-24(2)38(49)46-40-45-37-36(39(47-40)56-32-20-28(42)14-19-31(32)43)44-23-48(37)35-21-33(57-58(50)51)34(55-35)22-54-41(25-8-6-5-7-9-25,26-10-15-29(52-3)16-11-26)27-12-17-30(53-4)18-13-27/h5-20,23-24,33-35H,21-22H2,1-4H3,(H,45,46,47,49)/t33-,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)CCCC(=O)O)CSCCO
InChI: InChI=1S/C26H33NO7S/c1-17-22(16-35-14-13-28)33-26(34-25(17)19-7-5-18(15-29)6-8-19)20-9-11-21(12-10-20)27-23(30)3-2-4-24(31)32/h5-12,17,22,25-26,28-29H,2-4,13-16H2,1H3,(H,27,30)(H,31,32)/t17-,22+,25+,26+/m0/s1
SMILES: COC1=C(C=C2C(=C1)C(=O)C3=C(O2)C=C(C(=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O
InChI: InChI=1S/C25H28O16/c1-36-11-2-7-10(3-8(11)27)38-12-4-9(28)23(19(32)15(12)16(7)29)41-25-22(35)20(33)18(31)14(40-25)6-37-24-21(34)17(30)13(5-26)39-24/h2-4,13-14,17-18,20-22,24-28,30-35H,5-6H2,1H3/t13-,14-,17-,18-,20+,21-,22-,24-,25+/m1/s1
SMILES: CCOC(=O)C1=C(SC2=C1CCCCC2)NC(=O)[C@H]3CC(=CC[C@H]3C(=O)[O-])Cl
InChI: InChI=1S/C20H24ClNO5S/c1-2-27-20(26)16-13-6-4-3-5-7-15(13)28-18(16)22-17(23)14-10-11(21)8-9-12(14)19(24)25/h8,12,14H,2-7,9-10H2,1H3,(H,22,23)(H,24,25)/p-1/t12-,14+/m1/s1
SMILES: C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)CCCC3=NC(=NO3)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C19H18ClN3O3/c20-13-9-7-12(8-10-13)17-21-16(26-22-17)6-3-11-23-18(24)14-4-1-2-5-15(14)19(23)25/h1-2,7-10,14-15H,3-6,11H2/t14-,15-/m1/s1
SMILES: CC(C)(C)N1C[C@]2([C@H](N([C@H]([C@@](C1)(C2=O)C(=O)OC)C3=CC=CC=N3)C)C4=CC=CC=N4)C(=O)OC
InChI: InChI=1S/C26H32N4O5/c1-24(2,3)30-15-25(22(32)34-5)19(17-11-7-9-13-27-17)29(4)20(18-12-8-10-14-28-18)26(16-30,21(25)31)23(33)35-6/h7-14,19-20H,15-16H2,1-6H3/t19-,20+,25-,26+
SMILES: C1C=CC[C@H]2[C@H]1C(=O)N(C2=O)C3=CC(=C(C=C3)C(=O)[O-])Cl
InChI: InChI=1S/C15H12ClNO4/c16-12-7-8(5-6-11(12)15(20)21)17-13(18)9-3-1-2-4-10(9)14(17)19/h1-2,5-7,9-10H,3-4H2,(H,20,21)/p-1/t9-,10-/m0/s1
SMILES: CCCCCCCOC(=O)[C@@H](C)[C@]1(C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[Si](C)(C)C(C)(C)C)C)C)O
InChI: InChI=1S/C35H60O5Si/c1-10-11-12-13-14-21-39-31(37)24(2)35(38)30(36)23-29-27-16-15-25-22-26(40-41(8,9)32(3,4)5)17-19-33(25,6)28(27)18-20-34(29,35)7/h15,24,26-29,38H,10-14,16-23H2,1-9H3/t24-,26+,27-,28+,29+,33+,34+,35-/m1/s1
SMILES: COC1=CC=CC2=C1OC(=C2)C(=O)N(CC3=CC4=C(C=C3)OCO4)[C@@H]5CC(=C[C@@H]([C@H]5O)OC6=C(C=C(C=C6I)CO)OC)C(=O)NCCO
InChI: InChI=1S/C35H35IN2O11/c1-44-26-5-3-4-21-14-30(49-32(21)26)35(43)38(16-19-6-7-25-27(11-19)47-18-46-25)24-13-22(34(42)37-8-9-39)15-28(31(24)41)48-33-23(36)10-20(17-40)12-29(33)45-2/h3-7,10-12,14-15,24,28,31,39-41H,8-9,13,16-18H2,1-2H3,(H,37,42)/t24-,28+,31+/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)NC(=O)[C@H](C)OC(=O)C)CSC4=NC=CN4C
InChI: InChI=1S/C28H33N3O6S/c1-17-24(16-38-28-29-13-14-31(28)4)36-27(37-25(17)21-7-5-20(15-32)6-8-21)22-9-11-23(12-10-22)30-26(34)18(2)35-19(3)33/h5-14,17-18,24-25,27,32H,15-16H2,1-4H3,(H,30,34)/t17-,18+,24+,25+,27+/m1/s1
SMILES: CCN1C[C@H]2CC(C[C@H]2C1)COC3=C(C=C4C(=C3)N=CN=C4NC5=C(C(=C(C=C5)Br)Cl)F)OC
InChI: InChI=1S/C25H27BrClFN4O2/c1-3-32-10-15-6-14(7-16(15)11-32)12-34-22-9-20-17(8-21(22)33-2)25(30-13-29-20)31-19-5-4-18(26)23(27)24(19)28/h4-5,8-9,13-16H,3,6-7,10-12H2,1-2H3,(H,29,30,31)/t14?,15-,16+
SMILES: C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3[C@@H]5C[C@@H]5[C@]4(C#CCO)O)C)OC6CCCCO6
InChI: InChI=1S/C28H40O4/c1-26-12-9-19(32-24-6-3-4-15-31-24)16-18(26)7-8-20-22(26)10-13-27(2)25(20)21-17-23(21)28(27,30)11-5-14-29/h7,19-25,29-30H,3-4,6,8-10,12-17H2,1-2H3/t19-,20+,21+,22-,23-,24?,25+,26-,27-,28-/m0/s1
SMILES: CC1=CC=C(C=C1)N2[C@@H]([C@@H](C2=O)NC(=O)COC3=CC=CC=C3)C4=CC=C(C=C4)OC
InChI: InChI=1S/C25H24N2O4/c1-17-8-12-19(13-9-17)27-24(18-10-14-20(30-2)15-11-18)23(25(27)29)26-22(28)16-31-21-6-4-3-5-7-21/h3-15,23-24H,16H2,1-2H3,(H,26,28)/t23-,24+/m0/s1
SMILES: CCC[C@@H]1CC2=C([C@H]([C@H]3[C@@H](C2=O)O3)O[Si](C)(C)C(C)(C)C)C(=O)O1
InChI: InChI=1S/C18H28O5Si/c1-7-8-10-9-11-12(17(20)21-10)14(16-15(22-16)13(11)19)23-24(5,6)18(2,3)4/h10,14-16H,7-9H2,1-6H3/t10-,14-,15-,16+/m1/s1
SMILES: B1(O[C@@H]([C@@]2(O1)CCC3C2(CCC4C3CC[C@@H]5C4(CC[C@@H](C5)O[Si](C)(C)C)C)C)C)C
InChI: InChI=1S/C25H45BO3Si/c1-17-25(29-26(4)27-17)15-12-22-20-9-8-18-16-19(28-30(5,6)7)10-13-23(18,2)21(20)11-14-24(22,25)3/h17-22H,8-16H2,1-7H3/t17-,18+,19+,20?,21?,22?,23?,24?,25+/m1/s1
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H](O3)CO)N=[N+]=[N-])N
InChI: InChI=1S/C9H10N8O2/c10-7-6-8(13-2-12-7)17(3-14-6)9-5(15-16-11)4(1-18)19-9/h2-5,9,18H,1H2,(H2,10,12,13)/t4-,5-,9-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)[C@H]2C[C@@H]3[C@H]([C@@H]2N(CC4=CC=CC=C4)C(=O)C5=CNC=C5)N(C(=O)O3)C(=O)N(C)CC6=CC=CC=C6
InChI: InChI=1S/C34H34N4O6S/c1-23-13-15-27(16-14-23)45(42,43)29-19-28-30(38(34(41)44-28)33(40)36(2)21-24-9-5-3-6-10-24)31(29)37(22-25-11-7-4-8-12-25)32(39)26-17-18-35-20-26/h3-18,20,28-31,35H,19,21-22H2,1-2H3/t28-,29+,30-,31-/m1/s1
SMILES: CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OCCC[C@@H]([C@H]3[C@@H](CC(=O)O3)O[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C(C)(C)C)O
InChI: InChI=1S/C40H50O5Si2/c1-39(2,3)46(31-20-11-7-12-21-31,32-22-13-8-14-23-32)43-29-19-28-35(41)38-36(30-37(42)44-38)45-47(40(4,5)6,33-24-15-9-16-25-33)34-26-17-10-18-27-34/h7-18,20-27,35-36,38,41H,19,28-30H2,1-6H3/t35-,36+,38-/m0/s1
SMILES: C1CN(C2=CC=CC=C21)C(=O)COC(=O)CN3C(=O)[C@@H]4CC=CC[C@@H]4C3=O
InChI: InChI=1S/C20H20N2O5/c23-17(21-10-9-13-5-1-4-8-16(13)21)12-27-18(24)11-22-19(25)14-6-2-3-7-15(14)20(22)26/h1-5,8,14-15H,6-7,9-12H2/t14-,15+
SMILES: CC1=C(C(=O)[C@@]2([C@H](C1=O)C[C@@H]3C(=CCN4N3C(=O)N(C4=O)C5=CC=CC=C5)[C@@H]2C6=C(C7=CC=CC=C7C=C6)O)C)C
InChI: InChI=1S/C33H29N3O5/c1-18-19(2)30(39)33(3)25(28(18)37)17-26-23(27(33)24-14-13-20-9-7-8-12-22(20)29(24)38)15-16-34-31(40)35(32(41)36(26)34)21-10-5-4-6-11-21/h4-15,25-27,38H,16-17H2,1-3H3/t25-,26+,27+,33+/m0/s1