EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)OC)C
InChI: InChI=1S/C21H32O3/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h13,15-18H,4-12H2,1-3H3/t13-,15-,16-,17-,18+,20-,21-/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)C5=C(C(=C(C(=C5F)F)F)F)F)CSC6=CC=CC=C6OC
InChI: InChI=1S/C40H34F5NO5S/c1-22-30(21-52-31-10-6-5-9-29(31)49-2)50-40(51-38(22)25-13-11-23(20-47)12-14-25)26-17-15-24(16-18-26)28-8-4-3-7-27(28)19-46-39(48)32-33(41)35(43)37(45)36(44)34(32)42/h3-18,22,30,38,40,47H,19-21H2,1-2H3,(H,46,48)/t22-,30+,38+,40+/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)CNC(=O)NC4=CC=C(C=C4)OC5=CC=CC=C5)CN6CCN(CC6)CC7=CC=CC=C7
InChI: InChI=1S/C44H48N4O5/c1-32-41(30-48-26-24-47(25-27-48)29-34-8-4-2-5-9-34)52-43(53-42(32)36-16-14-35(31-49)15-17-36)37-18-12-33(13-19-37)28-45-44(50)46-38-20-22-40(23-21-38)51-39-10-6-3-7-11-39/h2-23,32,41-43,49H,24-31H2,1H3,(H2,45,46,50)/t32-,41+,42+,43+/m0/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@@H]3[C@H]2C(=O)N(C3=O)CNC4=CC=C(C=C4)O
InChI: InChI=1S/C16H16N2O3/c19-12-5-3-11(4-6-12)17-8-18-15(20)13-9-1-2-10(7-9)14(13)16(18)21/h1-6,9-10,13-14,17,19H,7-8H2/t9-,10+,13-,14+
SMILES: CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)[C@@H]3[C@H](CCN3CC4=CC=CC=C4)O)OCC5=CC=CC=C5)C
InChI: InChI=1S/C25H31NO5/c1-25(2)30-23-22(28-16-18-11-7-4-8-12-18)21(29-24(23)31-25)20-19(27)13-14-26(20)15-17-9-5-3-6-10-17/h3-12,19-24,27H,13-16H2,1-2H3/t19-,20-,21+,22-,23+,24+/m0/s1
SMILES: CCN1C(=NC(=N1)[C@]2([C@H]([C@@H]([C@@H]([C@H](S2)O)O)O)O)SC)C
InChI: InChI=1S/C11H19N3O4S2/c1-4-14-5(2)12-10(13-14)11(19-3)8(17)6(15)7(16)9(18)20-11/h6-9,15-18H,4H2,1-3H3/t6-,7+,8+,9+,11-/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)COC(=O)C2=CC(=C(C=C2)N3CCOCC3)[N+](=O)[O-]
InChI: InChI=1S/C21H29N3O6/c1-14-4-3-5-17(15(14)2)22-20(25)13-30-21(26)16-6-7-18(19(12-16)24(27)28)23-8-10-29-11-9-23/h6-7,12,14-15,17H,3-5,8-11,13H2,1-2H3,(H,22,25)/t14-,15+,17+/m0/s1
SMILES: CC1([C@@H]2CC[C@]1([C@@H](C2)O)C[Te+](C)C3=CC=CC=C3)C
InChI: InChI=1S/C17H25OTe/c1-16(2)13-9-10-17(16,15(18)11-13)12-19(3)14-7-5-4-6-8-14/h4-8,13,15,18H,9-12H2,1-3H3/q+1/t13-,15-,17-/m1/s1
SMILES: C1C=C[C@H]2[C@H]1[C@H](NC3=C2C=CC=C3F)C4=CC5=C(C=C4)OCO5
InChI: InChI=1S/C19H16FNO2/c20-15-6-2-5-14-12-3-1-4-13(12)18(21-19(14)15)11-7-8-16-17(9-11)23-10-22-16/h1-3,5-9,12-13,18,21H,4,10H2/t12-,13-,18+/m0/s1
SMILES: C1[C@H]2[C@@H](O[C@@H](N2[C@@H](O1)C3=CC(=CC=C3)O)C4=CC(=CC=C4)O)C5=CC=C(C=C5)[N+](=O)[O-]
InChI: InChI=1S/C23H20N2O6/c26-18-5-1-3-15(11-18)22-24-20(13-30-22)21(14-7-9-17(10-8-14)25(28)29)31-23(24)16-4-2-6-19(27)12-16/h1-12,20-23,26-27H,13H2/t20-,21-,22-,23+/m0/s1
SMILES: CC(=O)O[C@@H]1C=CC[C@@H]2[C@H]1C(=O)C3=C(C2=O)C=CC=C3O
InChI: InChI=1S/C16H14O5/c1-8(17)21-12-7-3-5-10-14(12)16(20)13-9(15(10)19)4-2-6-11(13)18/h2-4,6-7,10,12,14,18H,5H2,1H3/t10-,12-,14-/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1N2C(=O)C(=O)N(C2=O)CC(=O)C3=CC4=C(C=C3)NC(=O)[C@H]4C
InChI: InChI=1S/C21H23N3O5/c1-11-5-3-4-6-16(11)24-20(28)19(27)23(21(24)29)10-17(25)13-7-8-15-14(9-13)12(2)18(26)22-15/h7-9,11-12,16H,3-6,10H2,1-2H3,(H,22,26)/t11-,12+,16+/m1/s1
SMILES: CC1=C(C(=CC=C1)C)N2C(=O)[C@@H]3C[C@H]([C@H](C[C@H]3C2=O)Br)Br
InChI: InChI=1S/C16H17Br2NO2/c1-8-4-3-5-9(2)14(8)19-15(20)10-6-12(17)13(18)7-11(10)16(19)21/h3-5,10-13H,6-7H2,1-2H3/t10-,11-,12-,13+/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H](C(O2)N3C=CC(=O)NC3=O)O)O)CO)F)O
InChI: InChI=1S/C17H26FN3O16P2/c1-6(23)19-11-13(26)10(18)7(4-22)35-16(11)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)21-3-2-9(24)20-17(21)28/h2-3,7-8,10-16,22,25-27H,4-5H2,1H3,(H,19,23)(H,29,30)(H,31,32)(H,20,24,28)/t7-,8-,10+,11-,12-,13+,14-,15?,16-/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(=C4)CN5C(=O)C6=CC=CC=C6C5=O)CN7CC8(CC7CC(C8)(C)C)C
InChI: InChI=1S/C44H48N2O5/c1-28-38(24-45-27-44(4)22-35(45)21-43(2,3)26-44)50-42(51-39(28)32-14-12-29(25-47)13-15-32)33-18-16-31(17-19-33)34-9-7-8-30(20-34)23-46-40(48)36-10-5-6-11-37(36)41(46)49/h5-20,28,35,38-39,42,47H,21-27H2,1-4H3/t28-,35?,38+,39+,42+,44?/m1/s1
SMILES: CC[C@@H]1[C@@]2(C(CC(=O)O2)C(C(=O)[C@@H](C[C@@]([C@@H](C(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)C)(C)OC(=O)NC/C=C/C4=CC=C(C=C4)C5=NC=CC=N5)C)C)C
InChI: InChI=1S/C46H64N4O10/c1-12-36-46(9)34(24-37(51)59-46)28(4)38(52)26(2)25-45(8,60-44(55)49-20-13-15-32-16-18-33(19-17-32)41-47-21-14-22-48-41)40(30(6)39(53)31(7)42(54)57-36)58-43-29(5)35(50(10)11)23-27(3)56-43/h13-19,21-22,26-31,34-36,40,43H,12,20,23-25H2,1-11H3,(H,49,55)/b15-13+/t26-,27-,28?,29-,30?,31-,34?,35+,36-,40-,43+,45-,46+/m1/s1
SMILES: CO[C@H]1[C@@H]2[C@H]3C[C@@H]([C@@H]2C(=O)N1CCC#C)C=C3
InChI: InChI=1S/C14H17NO2/c1-3-4-7-15-13(16)11-9-5-6-10(8-9)12(11)14(15)17-2/h1,5-6,9-12,14H,4,7-8H2,2H3/t9-,10+,11-,12+,14-/m0/s1
SMILES: C[C@@]12CCCC([C@H]1CC[C@]34[C@@H]2C[C@@H]5[C@@H](C3)[C@@]5(C4)C)(C)C
InChI: InChI=1S/C20H32/c1-17(2)7-5-8-18(3)15(17)6-9-20-11-14-13(10-16(18)20)19(14,4)12-20/h13-16H,5-12H2,1-4H3/t13-,14-,15-,16-,18-,19-,20+/m1/s1
SMILES: C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O
InChI: InChI=1S/C14H14O9/c15-7-2-6(3-8(16)11(7)18)14(22)23-10-4-5(13(20)21)1-9(17)12(10)19/h2-4,9-10,12,15-19H,1H2,(H,20,21)/t9-,10-,12+/m1/s1
SMILES: CCC1=C(C=C(C=C1)[C@@H]2[C@H](C3C2C(=O)C(=CC3=O)OC)C)CC
InChI: InChI=1S/C20H24O3/c1-5-12-7-8-14(9-13(12)6-2)17-11(3)18-15(21)10-16(23-4)20(22)19(17)18/h7-11,17-19H,5-6H2,1-4H3/t11-,17+,18?,19?/m1/s1
SMILES: C1COC2(O1)C[C@H]3[C@@H](C[C@@H]2[C@@H]3C(=O)[O-])Cl
InChI: InChI=1S/C10H13ClO4/c11-7-3-6-8(9(12)13)5(7)4-10(6)14-1-2-15-10/h5-8H,1-4H2,(H,12,13)/p-1/t5-,6+,7+,8+/m0/s1
SMILES: CCS(=O)(=O)C1=CC=CC=C1C(=O)OCC(=O)NC(=O)N[C@H]2CCCC[C@@H]2C
InChI: InChI=1S/C19H26N2O6S/c1-3-28(25,26)16-11-7-5-9-14(16)18(23)27-12-17(22)21-19(24)20-15-10-6-4-8-13(15)2/h5,7,9,11,13,15H,3-4,6,8,10,12H2,1-2H3,(H2,20,21,22,24)/t13-,15-/m0/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(O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)O)C5=CC(=C(C=C5)OC)O)O)O)O)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)O)O)O
InChI: InChI=1S/C34H42O21/c1-10-20(38)23(41)27(45)32(50-10)49-9-18-31(55-34-28(46)24(42)21(39)17(8-35)53-34)26(44)29(47)33(54-18)51-12-6-14(37)19-16(7-12)52-30(25(43)22(19)40)11-3-4-15(48-2)13(36)5-11/h3-7,10,17-18,20-21,23-24,26-29,31-39,41-47H,8-9H2,1-2H3/t10-,17-,18+,20-,21-,23+,24+,26+,27+,28-,29+,31+,32+,33?,34+/m0/s1
SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)[C@@H](C(=O)N(C)CC3=CC=CC=C3)O)C(=O)OCC4=CC=CC=C4)C
InChI: InChI=1S/C25H28N2O5S/c1-25(2)20(24(31)32-15-17-12-8-5-9-13-17)27-21(29)18(23(27)33-25)19(28)22(30)26(3)14-16-10-6-4-7-11-16/h4-13,18-20,23,28H,14-15H2,1-3H3/t18-,19+,20+,23-/m1/s1
SMILES: CC1=CC(=NC(=N1)SCC2=CC=C(C=C2)C(=O)N/N=C\3/C[C@H]4[C@@H]3CC=C4)C
InChI: InChI=1S/C21H22N4OS/c1-13-10-14(2)23-21(22-13)27-12-15-6-8-16(9-7-15)20(26)25-24-19-11-17-4-3-5-18(17)19/h3-4,6-10,17-18H,5,11-12H2,1-2H3,(H,25,26)/b24-19-/t17-,18-/m0/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=CC(=C(C(=C5Br)Br)O)OC)C(=O)N(C4=O)CCC(=O)O)C(=O)N(C2=O)C6=CC(=C(C=C6)F)Cl
InChI: InChI=1S/C31H26Br2ClFN2O8/c1-31-17(28(42)37(30(31)44)12-3-6-19(35)18(34)9-12)10-15-13(23(31)16-11-20(45-2)26(40)25(33)24(16)32)4-5-14-22(15)29(43)36(27(14)41)8-7-21(38)39/h3-4,6,9,11,14-15,17,22-23,40H,5,7-8,10H2,1-2H3,(H,38,39)/t14-,15+,17-,22-,23+,31+/m0/s1
SMILES: C[C@@H](C1=CC=CC=C1)NC(=O)[C@H]([C@@H]2[C@H](N(C2=O)C3=CC=C(C=C3)OC)OC(=O)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C28H38N2O6Si/c1-18(20-12-10-9-11-13-20)29-25(32)24(36-37(7,8)28(3,4)5)23-26(33)30(27(23)35-19(2)31)21-14-16-22(34-6)17-15-21/h9-18,23-24,27H,1-8H3,(H,29,32)/t18-,23-,24-,27+/m0/s1
SMILES: COCC#CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\O)/C3=CSC(=N3)N)SC1)C(=O)O
InChI: InChI=1S/C16H15N5O6S2/c1-27-4-2-3-7-5-28-14-10(13(23)21(14)11(7)15(24)25)19-12(22)9(20-26)8-6-29-16(17)18-8/h6,10,14,26H,4-5H2,1H3,(H2,17,18)(H,19,22)(H,24,25)/b20-9-/t10-,14-/m1/s1
SMILES: CC(=O)N[C@H]1CCCC[C@@H]1[Se][C@H]2CCCC[C@@H]2NC(=O)C
InChI: InChI=1S/C16H28N2O2Se/c1-11(19)17-13-7-3-5-9-15(13)21-16-10-6-4-8-14(16)18-12(2)20/h13-16H,3-10H2,1-2H3,(H,17,19)(H,18,20)/t13-,14-,15-,16-/m0/s1
SMILES: COC1=CC=C(C=C1)[C@@H]2OC[C@@H]3[C@@H](O2)CCCC(=O)O3
InChI: InChI=1S/C15H18O5/c1-17-11-7-5-10(6-8-11)15-18-9-13-12(20-15)3-2-4-14(16)19-13/h5-8,12-13,15H,2-4,9H2,1H3/t12-,13+,15+/m0/s1
SMILES: CC1=C(C=CC(=C1)[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)Cl)O
InChI: InChI=1S/C39H30Cl2FN3O5/c1-20-18-21(2-17-32(20)46)34-28-15-16-29-33(37(49)44(35(29)47)27-13-7-24(41)8-14-27)30(28)19-31-36(48)45(43-26-11-9-25(42)10-12-26)38(50)39(31,34)22-3-5-23(40)6-4-22/h2-15,17-18,29-31,33-34,43,46H,16,19H2,1H3/t29-,30+,31-,33-,34-,39+/m0/s1
SMILES: C[C@@H]1C=C([C@H]2[C@@H]([C@H]1CO[C@H]2C3=CC(=C(C=C3)O)OC)C)C
InChI: InChI=1S/C18H24O3/c1-10-7-11(2)17-12(3)14(10)9-21-18(17)13-5-6-15(19)16(8-13)20-4/h5-8,10,12,14,17-19H,9H2,1-4H3/t10-,12-,14+,17+,18+/m1/s1
SMILES: C1CC[C@H]([C@@H](C1)C(=O)N2CCN(CC2)C3=CC=C(C=C3)Cl)C(=O)[O-]
InChI: InChI=1S/C18H23ClN2O3/c19-13-5-7-14(8-6-13)20-9-11-21(12-10-20)17(22)15-3-1-2-4-16(15)18(23)24/h5-8,15-16H,1-4,9-12H2,(H,23,24)/p-1/t15-,16-/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)C2=CC=C(C=C2)OC(C)C
InChI: InChI=1S/C20H29NO4/c1-13(2)24-17-11-9-16(10-12-17)20(23)25-15(4)19(22)21-18-8-6-5-7-14(18)3/h9-15,18H,5-8H2,1-4H3,(H,21,22)/t14-,15-,18-/m1/s1
SMILES: C1CCC(CC1)(C2=CN(N=N2)C[C@H]3C[C@@H]4CCN3C[C@@H]4C(=O)NCC5=CC=CC=C5)O
InChI: InChI=1S/C24H33N5O2/c30-23(25-14-18-7-3-1-4-8-18)21-16-28-12-9-19(21)13-20(28)15-29-17-22(26-27-29)24(31)10-5-2-6-11-24/h1,3-4,7-8,17,19-21,31H,2,5-6,9-16H2,(H,25,30)/t19-,20+,21-/m0/s1
SMILES: CCCC(=O)N=C1N([C@@H]2CS(=O)(=O)C[C@@H]2S1)C3=C(C(=CC=C3)Cl)C
InChI: InChI=1S/C16H19ClN2O3S2/c1-3-5-15(20)18-16-19(12-7-4-6-11(17)10(12)2)13-8-24(21,22)9-14(13)23-16/h4,6-7,13-14H,3,5,8-9H2,1-2H3/t13-,14+/m1/s1
SMILES: CC1([C@@H]([C@]2(C[C@@H]([C@@H]1O2)O[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)[C@@H]5C6=C(C[C@@H](CC6)CCCO[Si](C7=CC=CC=C7)(C8=CC=CC=C8)C(C)(C)C)C(=O)O5)C=C)C
InChI: InChI=1S/C53H66O5Si2/c1-10-46-52(8,9)48-45(58-60(51(5,6)7,41-29-19-13-20-30-41)42-31-21-14-22-32-42)37-53(46,57-48)47-43-34-33-38(36-44(43)49(54)56-47)24-23-35-55-59(50(2,3)4,39-25-15-11-16-26-39)40-27-17-12-18-28-40/h10-22,25-32,38,45-48H,1,23-24,33-37H2,2-9H3/t38-,45+,46+,47+,48+,53-/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)C4=CC=CC(=C4)CNC(=O)NC5=CC=C(C=C5)OC6=CC=CC=C6)CSC7=CC=CC=C7OC
InChI: InChI=1S/C46H44N2O6S/c1-31-42(30-55-43-17-7-6-16-41(43)51-2)53-45(54-44(31)34-20-18-32(29-49)19-21-34)37-13-9-12-36(27-37)35-11-8-10-33(26-35)28-47-46(50)48-38-22-24-40(25-23-38)52-39-14-4-3-5-15-39/h3-27,31,42,44-45,49H,28-30H2,1-2H3,(H2,47,48,50)/t31-,42+,44+,45+/m0/s1
SMILES: COC1=CC=CC=C1[C@H]2[C@H]3CCCC[C@@]3(CCN2C(=O)C4=CC(=CC=C4)F)O
InChI: InChI=1S/C23H26FNO3/c1-28-20-11-3-2-9-18(20)21-19-10-4-5-12-23(19,27)13-14-25(21)22(26)16-7-6-8-17(24)15-16/h2-3,6-9,11,15,19,21,27H,4-5,10,12-14H2,1H3/t19-,21+,23+/m1/s1
SMILES: CCCCCCCCOC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)[C@H](C)N[C@@H](CCC3=CC=CC=C3)C(=O)OCC.C(=C/C(=O)O)\C(=O)O
InChI: InChI=1S/C31H48N2O5.C4H4O4/c1-4-6-7-8-9-13-21-38-31(36)28-22-25-17-14-18-27(25)33(28)29(34)23(3)32-26(30(35)37-5-2)20-19-24-15-11-10-12-16-24;5-3(6)1-2-4(7)8/h10-12,15-16,23,25-28,32H,4-9,13-14,17-22H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t23-,25-,26-,27-,28-;/m0./s1
SMILES: CCOC1=CC=C(C=C1)O[C@H](C)C(=O)N/N=C\C2=CC=C(O2)[C@H]3C[C@@H]3C
InChI: InChI=1S/C20H24N2O4/c1-4-24-15-5-7-16(8-6-15)25-14(3)20(23)22-21-12-17-9-10-19(26-17)18-11-13(18)2/h5-10,12-14,18H,4,11H2,1-3H3,(H,22,23)/b21-12-/t13-,14+,18-/m0/s1
SMILES: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3(C2=CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O
InChI: InChI=1S/C36H56O8/c1-31(2)14-16-36(30(42)44-29-28(41)27(40)26(39)22(19-37)43-29)17-15-34(6)20(21(36)18-31)8-9-24-33(5)12-11-25(38)32(3,4)23(33)10-13-35(24,34)7/h8-9,21-23,25-29,37-41H,10-19H2,1-7H3/t21-,22+,23-,25-,26+,27-,28+,29-,33-,34+,35+,36-/m0/s1
SMILES: C1CC[C@@H]2CN(CC[C@@H]2C1)S(=O)(=O)C3=CC4=C(C=C3)NC(=O)N4
InChI: InChI=1S/C16H21N3O3S/c20-16-17-14-6-5-13(9-15(14)18-16)23(21,22)19-8-7-11-3-1-2-4-12(11)10-19/h5-6,9,11-12H,1-4,7-8,10H2,(H2,17,18,20)/t11-,12+/m0/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCC=C)OCC2=CC=CC=C2)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)OCC4=CC=CC=C4)OCOCC[Si](C)(C)C)OC(=O)C5=CC=CC=C5)OCC6=CC=CC=C6
InChI: InChI=1S/C49H62O11Si/c1-7-28-52-48-45(55-33-39-24-16-10-17-25-39)44(42(36(3)57-48)54-32-38-22-14-9-15-23-38)60-49-46(59-47(50)40-26-18-11-19-27-40)43(56-34-51-29-30-61(4,5)6)41(35(2)58-49)53-31-37-20-12-8-13-21-37/h7-27,35-36,41-46,48-49H,1,28-34H2,2-6H3/t35-,36-,41-,42-,43+,44+,45+,46+,48+,49-/m0/s1
SMILES: COC1=CC(=C(C=C1)OCC2=CC=CC=C2)C(=O)[C@H]3[C@@H](O3)C4=CC5=CC=CC=C5O4
InChI: InChI=1S/C25H20O5/c1-27-18-11-12-21(28-15-16-7-3-2-4-8-16)19(14-18)23(26)25-24(30-25)22-13-17-9-5-6-10-20(17)29-22/h2-14,24-25H,15H2,1H3/t24-,25-/m0/s1
SMILES: CC1=C(C(=CC=C1)C)N2C(=S)N(N=N2)[C@@H]3CC(=O)[C@@H]4OC[C@H]3O4
InChI: InChI=1S/C15H16N4O3S/c1-8-4-3-5-9(2)13(8)19-15(23)18(16-17-19)10-6-11(20)14-21-7-12(10)22-14/h3-5,10,12,14H,6-7H2,1-2H3/t10-,12-,14-/m1/s1
SMILES: C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)[NH3+])C)[NH3+])[NH3+])C.C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-]
InChI: InChI=1S/C25H45N3O2.3C2HF3O2/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27;3*3-2(4,5)1(6)7/h14-21,23H,5-13,26-28H2,1-4H3;3*(H,6,7)/t14-,15+,16-,17-,18+,19+,20-,21+,23+,24+,25-;;;/m1.../s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=CC=C(C5=CC=CC=C45)O)C6=CC=CC=C6)C7=CC(=CC=C7)Cl)[C@@H]8[C@H]1C(=O)N(C8=O)C9=CC=CC=C9
InChI: InChI=1S/C42H31ClN2O5/c43-25-12-9-15-27(22-25)45-39(48)34-23-33-31(18-19-32-36(33)40(49)44(38(32)47)26-13-5-2-6-14-26)37(42(34,41(45)50)24-10-3-1-4-11-24)30-20-21-35(46)29-17-8-7-16-28(29)30/h1-18,20-22,32-34,36-37,46H,19,23H2/t32-,33+,34-,36-,37-,42+/m0/s1
SMILES: CCNC(=O)OC[C@@H]1[C@H](C(C(O1)N2C=NC3=C(N=CN=C32)NC4CCOC4)O)O
InChI: InChI=1S/C17H24N6O6/c1-2-18-17(26)28-6-10-12(24)13(25)16(29-10)23-8-21-11-14(19-7-20-15(11)23)22-9-3-4-27-5-9/h7-10,12-13,16,24-25H,2-6H2,1H3,(H,18,26)(H,19,20,22)/t9?,10-,12-,13?,16?/m1/s1
SMILES: CON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OC5=CC=C(C=C5)C6=CC=CC=C6)CCCCO)CCCCO)OCC=C)N(CCOCCO)C(=O)C7CC7
InChI: InChI=1S/C48H60N2O9/c1-3-27-57-48-44(50(23-28-56-29-26-53)47(54)35-15-16-35)32-42(49-55-2)40-30-36(13-7-9-24-51)39(14-8-10-25-52)45(46(40)48)41-31-38(21-22-43(41)59-48)58-37-19-17-34(18-20-37)33-11-5-4-6-12-33/h3-6,11-12,17-22,30-31,35-36,39,44-46,51-53H,1,7-10,13-16,23-29,32H2,2H3/t36-,39+,44-,45+,46+,48+/m0/s1
SMILES: CN1C[C@H]2C[C@@H](CC[C@]2(C1)C3=CC(=C(C=C3)OC)OC)NC(=O)C4=CC(=CC=C4)Cl
InChI: InChI=1S/C24H29ClN2O3/c1-27-14-18-12-20(26-23(28)16-5-4-6-19(25)11-16)9-10-24(18,15-27)17-7-8-21(29-2)22(13-17)30-3/h4-8,11,13,18,20H,9-10,12,14-15H2,1-3H3,(H,26,28)/t18-,20-,24+/m1/s1
SMILES: CC1(OC[C@@H](O1)C[C@H]([C@H]2C=CC[C@H]3[C@H](O2)[C@H]([C@H]4[C@H](O3)C[C@@H]([C@H](O4)CCO[Si](C5=CC=CC=C5)(C6=CC=CC=C6)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OCC7=CC=CC=C7)OS(=O)CCl)C
InChI: InChI=1S/C51H73ClO10SSi2/c1-49(2,3)64(9,10)62-44-32-45-47(59-41(44)29-30-56-65(50(4,5)6,38-23-16-12-17-24-38)39-25-18-13-19-26-39)48(54-33-36-21-14-11-15-22-36)46-42(57-45)28-20-27-40(58-46)43(61-63(53)35-52)31-37-34-55-51(7,8)60-37/h11-27,37,40-48H,28-35H2,1-10H3/t37-,40+,41+,42-,43+,44-,45+,46-,47+,48+,63?/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)/C(=C/C2=CC3=C(C(=C2)Br)OCO3)/C#N
InChI: InChI=1S/C18H19BrN2O3/c1-11-4-2-3-5-15(11)21-18(22)13(9-20)6-12-7-14(19)17-16(8-12)23-10-24-17/h6-8,11,15H,2-5,10H2,1H3,(H,21,22)/b13-6+/t11-,15-/m0/s1
SMILES: CC1=C(C=CC=C1Cl)NC(=O)C2[C@H]3[C@@H]2CCC=CCCC=CCC3
InChI: InChI=1S/C21H26ClNO/c1-15-18(22)13-10-14-19(15)23-21(24)20-16-11-8-6-4-2-3-5-7-9-12-17(16)20/h4-7,10,13-14,16-17,20H,2-3,8-9,11-12H2,1H3,(H,23,24)/t16-,17+,20?
SMILES: CC(C)OC(=O)[C@@H]1CN(O[C@H]1C2=CC(=CC=C2)C(=N)N)CC3=CC=C(C=C3)C4=CC=CC=C4S(=O)(=O)N
InChI: InChI=1S/C27H30N4O5S/c1-17(2)35-27(32)23-16-31(36-25(23)20-6-5-7-21(14-20)26(28)29)15-18-10-12-19(13-11-18)22-8-3-4-9-24(22)37(30,33)34/h3-14,17,23,25H,15-16H2,1-2H3,(H3,28,29)(H2,30,33,34)/t23-,25+/m1/s1
SMILES: C1C[C@H]2[C@@H](CC3=C(N2C1)C=CC(=C3)[N+](=O)[O-])C(=O)[O-]
InChI: InChI=1S/C13H14N2O4/c16-13(17)10-7-8-6-9(15(18)19)3-4-11(8)14-5-1-2-12(10)14/h3-4,6,10,12H,1-2,5,7H2,(H,16,17)/p-1/t10-,12+/m1/s1
SMILES: CC1=C(C=C(C=C1)NC(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)S(=O)(=O)N4CCOCC4
InChI: InChI=1S/C20H28N2O4S/c1-14-2-5-18(13-19(14)27(24,25)22-6-8-26-9-7-22)21-20(23)12-17-11-15-3-4-16(17)10-15/h2,5,13,15-17H,3-4,6-12H2,1H3,(H,21,23)/t15-,16+,17-/m0/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1CCC[C@@]2([C@H]1[C@]34C(=O)C5=C(C(=CC=C5)O)C(=O)[C@]3(O4)C=C2)O
InChI: InChI=1S/C24H30O6Si/c1-21(2,3)31(4,5)29-16-10-7-11-22(28)12-13-23-20(27)17-14(8-6-9-15(17)25)19(26)24(23,30-23)18(16)22/h6,8-9,12-13,16,18,25,28H,7,10-11H2,1-5H3/t16-,18+,22-,23-,24+/m1/s1
SMILES: CCOC(=O)C[C@H]1[C@@H](C[C@]2([C@H](O1)C[C@H]3[C@H](O2)C(=CCO3)C)C)O
InChI: InChI=1S/C17H26O6/c1-4-20-15(19)8-12-11(18)9-17(3)14(22-12)7-13-16(23-17)10(2)5-6-21-13/h5,11-14,16,18H,4,6-9H2,1-3H3/t11-,12+,13+,14-,16-,17+/m1/s1
SMILES: CCCN[C@@H]1[C@H](N2[C@@H](C3=CC=CC=C13)N([C@H](C2=O)C)S(=O)(=O)C4=CC=C(C=C4)C)O
InChI: InChI=1S/C22H27N3O4S/c1-4-13-23-19-17-7-5-6-8-18(17)20-24(22(19)27)21(26)15(3)25(20)30(28,29)16-11-9-14(2)10-12-16/h5-12,15,19-20,22-23,27H,4,13H2,1-3H3/t15-,19-,20+,22+/m0/s1
SMILES: COC(=O)[C@@H]1C[C@]2([C@@H](N1C(=O)OC)N(C3=CC=CC=C32)S(=O)(=O)C4=CC=CC=C4)CC=O
InChI: InChI=1S/C22H22N2O7S/c1-30-19(26)18-14-22(12-13-25)16-10-6-7-11-17(16)24(20(22)23(18)21(27)31-2)32(28,29)15-8-4-3-5-9-15/h3-11,13,18,20H,12,14H2,1-2H3/t18-,20-,22+/m0/s1
SMILES: COC1=CC=CC(=C1)N2C(=O)[C@H]3[C@@H](N(O[C@H]3C2=O)C4=CC=CC=C4)C5=CC(=C(C=C5)Cl)[N+](=O)[O-]
InChI: InChI=1S/C24H18ClN3O6/c1-33-17-9-5-8-16(13-17)26-23(29)20-21(14-10-11-18(25)19(12-14)28(31)32)27(34-22(20)24(26)30)15-6-3-2-4-7-15/h2-13,20-22H,1H3/t20-,21-,22+/m0/s1
SMILES: C[C@H]1[C@@H](C=CC(=O)O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI: InChI=1S/C12H18O8/c1-5-6(2-3-8(14)18-5)19-12-11(17)10(16)9(15)7(4-13)20-12/h2-3,5-7,9-13,15-17H,4H2,1H3/t5-,6+,7+,9+,10-,11+,12+/m0/s1
SMILES: C1C[C@@H]2[C@H](NC3=CC=CC=C3[C@@H]2OC1)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C18H18ClNO/c19-13-9-7-12(8-10-13)17-15-5-3-11-21-18(15)14-4-1-2-6-16(14)20-17/h1-2,4,6-10,15,17-18,20H,3,5,11H2/t15-,17-,18+/m1/s1
SMILES: [H][C@]1([C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC)NC(=O)C)O)O[C@@H](O1)C3=CC=CC=C3)[2H]
InChI: InChI=1S/C16H21NO6/c1-9(18)17-12-13(19)14-11(22-16(12)20-2)8-21-15(23-14)10-6-4-3-5-7-10/h3-7,11-16,19H,8H2,1-2H3,(H,17,18)/t11-,12-,13-,14-,15-,16-/m1/s1/i8D/t8-,11-,12-,13-,14-,15-,16-
SMILES: CC1=C(C=CC(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@]5([C@]2(C(=O)N(C5=O)C)Cl)Cl)C(=O)N(C4=O)C(=O)OC)O
InChI: InChI=1S/C24H22Cl2N2O7/c1-10-8-11(4-7-15(10)29)17-12-5-6-13-16(19(31)28(18(13)30)22(34)35-3)14(12)9-23(25)20(32)27(2)21(33)24(17,23)26/h4-5,7-8,13-14,16-17,29H,6,9H2,1-3H3/t13-,14+,16-,17-,23+,24-/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OCCOCCOCCOCC(O)(P(=O)(O)O)P(=O)(O)O)C)C
InChI: InChI=1S/C35H64O11P2/c1-25(2)7-6-8-26(3)30-11-12-31-29-10-9-27-23-28(13-15-33(27,4)32(29)14-16-34(30,31)5)46-22-21-44-18-17-43-19-20-45-24-35(36,47(37,38)39)48(40,41)42/h9,25-26,28-32,36H,6-8,10-24H2,1-5H3,(H2,37,38,39)(H2,40,41,42)/t26-,28+,29+,30-,31+,32+,33+,34-/m1/s1
SMILES: C[C@@H]1CC[C@H]2[C@H](C1)C(=O)N(C2=O)C3=C(C=CC(=C3)C)C
InChI: InChI=1S/C17H21NO2/c1-10-5-7-13-14(8-10)17(20)18(16(13)19)15-9-11(2)4-6-12(15)3/h4,6,9-10,13-14H,5,7-8H2,1-3H3/t10-,13+,14+/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)COC(=O)C[C@@H](C2=CC=CC=C2)NC(=O)C
InChI: InChI=1S/C20H28N2O4/c1-14-8-6-7-11-17(14)22-19(24)13-26-20(25)12-18(21-15(2)23)16-9-4-3-5-10-16/h3-5,9-10,14,17-18H,6-8,11-13H2,1-2H3,(H,21,23)(H,22,24)/t14-,17+,18-/m0/s1
SMILES: CC1=C(C(=CC=C1)C)NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O
InChI: InChI=1S/C24H30N2O5/c1-12(2)21(26-22(28)18-15-8-9-16(10-15)19(18)23(26)29)24(30)31-11-17(27)25-20-13(3)6-5-7-14(20)4/h5-7,12,15-16,18-19,21H,8-11H2,1-4H3,(H,25,27)/t15-,16+,18-,19-,21-/m0/s1
SMILES: CC1(O[C@H]2[C@H](O[C@H]3[C@@H]([C@H]2O1)OC(O3)(C)C)CN(CC(=O)O)C(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)OC(C)(C)C)C
InChI: InChI=1S/C28H40N2O11/c1-26(2,3)41-25(35)29-17(12-15-8-10-16(31)11-9-15)23(34)30(14-19(32)33)13-18-20-21(38-27(4,5)37-20)22-24(36-18)40-28(6,7)39-22/h8-11,17-18,20-22,24,31H,12-14H2,1-7H3,(H,29,35)(H,32,33)/t17-,18+,20-,21-,22+,24+/m0/s1
SMILES: CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)OCC2=CC=C(C=C2)Cl)OCC3=CC=C(C=C3)Cl)OCC4=CC=C(C=C4)Cl
InChI: InChI=1S/C28H29Cl3O6/c1-33-28-27(36-17-20-6-12-23(31)13-7-20)26(35-16-19-4-10-22(30)11-5-19)25(24(14-32)37-28)34-15-18-2-8-21(29)9-3-18/h2-13,24-28,32H,14-17H2,1H3/t24-,25-,26+,27-,28+/m1/s1
SMILES: CCOC(CC[C@@]1([C@H](CC=C(C1=O)C)C(=C)C)C(=O)OC)OCC
InChI: InChI=1S/C19H30O5/c1-7-23-16(24-8-2)11-12-19(18(21)22-6)15(13(3)4)10-9-14(5)17(19)20/h9,15-16H,3,7-8,10-12H2,1-2,4-6H3/t15-,19+/m1/s1
SMILES: CS(=O)(=O)O[C@@H]1CC[C@@H]2CCCC[C@@]23[C@@H]1C(=C)C3
InChI: InChI=1S/C14H22O3S/c1-10-9-14-8-4-3-5-11(14)6-7-12(13(10)14)17-18(2,15)16/h11-13H,1,3-9H2,2H3/t11-,12+,13+,14-/m0/s1
SMILES: COC(=O)[C@@H]1C[C@@H]2C=C[C@H](C[C@H]2N1C(=O)OCC3=CC=CC=C3)O
InChI: InChI=1S/C18H21NO5/c1-23-17(21)16-9-13-7-8-14(20)10-15(13)19(16)18(22)24-11-12-5-3-2-4-6-12/h2-8,13-16,20H,9-11H2,1H3/t13-,14+,15+,16-/m0/s1
SMILES: C1[C@@H]2[C@@H]([C@H]3[C@H](O3)[C@H](O1)O2)OCC4=CC=CC=C4
InChI: InChI=1S/C13H14O4/c1-2-4-8(5-3-1)6-14-10-9-7-15-13(16-9)12-11(10)17-12/h1-5,9-13H,6-7H2/t9-,10+,11+,12+,13-/m1/s1
SMILES: COC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H](C[C@@H](O2)OCC[Si](C)(C)C)OC(=O)C3=CC=CC=C3)O
InChI: InChI=1S/C26H34O8Si/c1-30-20-12-10-19(11-13-20)25(28)32-17-22-24(27)21(34-26(29)18-8-6-5-7-9-18)16-23(33-22)31-14-15-35(2,3)4/h5-13,21-24,27H,14-17H2,1-4H3/t21-,22-,23-,24+/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1N2CNC(=NC2)NC3=NC4=CC=CC=C4C(=N3)C
InChI: InChI=1S/C19H26N6/c1-13-7-3-6-10-17(13)25-11-20-18(21-12-25)24-19-22-14(2)15-8-4-5-9-16(15)23-19/h4-5,8-9,13,17H,3,6-7,10-12H2,1-2H3,(H2,20,21,22,23,24)/t13-,17-/m1/s1
SMILES: CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)O[C@H]3C[C@H]([C@H]([C@@H]([C@H]3OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)O)OCC7=CC=CC=C7)OCC8=CC=CC=C8
InChI: InChI=1S/C55H60O10/c1-57-55-54(63-38-45-30-18-7-19-31-45)53(62-37-44-28-16-6-17-29-44)51(48(65-55)39-58-33-40-20-8-2-9-21-40)64-47-32-46(56)49(59-34-41-22-10-3-11-23-41)52(61-36-43-26-14-5-15-27-43)50(47)60-35-42-24-12-4-13-25-42/h2-31,46-56H,32-39H2,1H3/t46-,47+,48-,49-,50+,51-,52+,53+,54-,55+/m1/s1
SMILES: CC1=CC=C(C=C1)/C(=N/OC(=O)CCCN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)/N
InChI: InChI=1S/C20H23N3O4/c1-13-8-10-14(11-9-13)18(21)22-27-17(24)7-4-12-23-19(25)15-5-2-3-6-16(15)20(23)26/h2-3,8-11,15-16H,4-7,12H2,1H3,(H2,21,22)/t15-,16+
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C\C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O
InChI: InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4-/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1
SMILES: CC[C@@H]1[C@@]([C@@H](C(C[C@@H](C[C@@]([C@@H]([C@H]([C@H]([C@H](C(=O)O1)C)O)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)(C)OC)C)C)CCNCC=C)(C)O
InChI: InChI=1S/C35H66N2O8/c1-13-16-36-17-15-26-22(4)18-21(3)20-34(8,42-12)31(45-33-30(39)27(37(10)11)19-23(5)43-33)24(6)29(38)25(7)32(40)44-28(14-2)35(26,9)41/h13,21-31,33,36,38-39,41H,1,14-20H2,2-12H3/t21-,22?,23+,24-,25+,26+,27-,28+,29+,30+,31+,33-,34+,35-/m0/s1
SMILES: CCN(CC)CC1=C(C=CO1)CC[C@H]2C(=C)CC[C@@H]3[C@@]2(CCC[C@]3(C)C(=O)OC)C
InChI: InChI=1S/C26H41NO3/c1-7-27(8-2)18-22-20(14-17-30-22)11-12-21-19(3)10-13-23-25(21,4)15-9-16-26(23,5)24(28)29-6/h14,17,21,23H,3,7-13,15-16,18H2,1-2,4-6H3/t21-,23+,25+,26-/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(C[C@]([C@](C4)(C)O)(C)O)C)C
InChI: InChI=1S/C29H52O2/c1-19(2)9-8-10-20(3)23-13-14-24-22-12-11-21-17-28(6,30)29(7,31)18-27(21,5)25(22)15-16-26(23,24)4/h19-25,30-31H,8-18H2,1-7H3/t20-,21+,22+,23-,24+,25+,26-,27+,28-,29+/m1/s1