EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@]1\2CCC/C(=C\C=C/3\C[C@H](CCC3=C)O[Si](C)(C)C(C)(C)C)/[C@@H]1C[C@H](/C2=C/CCCC(C)(C)OCOC)OC(=O)NC4=CC=CC=C4
InChI: InChI=1S/C41H63NO5Si/c1-30-21-24-34(47-48(9,10)39(2,3)4)27-32(30)23-22-31-17-16-26-41(7)35(20-14-15-25-40(5,6)45-29-44-8)37(28-36(31)41)46-38(43)42-33-18-12-11-13-19-33/h11-13,18-20,22-23,34,36-37H,1,14-17,21,24-29H2,2-10H3,(H,42,43)/b31-22+,32-23-,35-20-/t34-,36-,37+,41+/m0/s1
SMILES: CN(C)C1=CC=C(C=C1)C2=NC(=NC=C2)N[C@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)NC5=CC=CC(=C5)C(F)(F)F
InChI: InChI=1S/C26H26F3N5O4/c1-34(2)18-8-6-15(7-9-18)19-10-11-30-24(32-19)33-20-13-36-23-21(14-37-22(20)23)38-25(35)31-17-5-3-4-16(12-17)26(27,28)29/h3-12,20-23H,13-14H2,1-2H3,(H,31,35)(H,30,32,33)/t20-,21+,22+,23+/m0/s1
SMILES: C1[C@H](O[C@H]([C@@H]1O)N2C=NC3C24C=CN4C(NC3=O)N)COP(=O)(O)O
InChI: InChI=1S/C12H18N5O7P/c13-11-15-9(19)8-12(1-2-16(11)12)17(5-14-8)10-7(18)3-6(24-10)4-23-25(20,21)22/h1-2,5-8,10-11,18H,3-4,13H2,(H,15,19)(H2,20,21,22)/t6-,7+,8?,10+,11?,12?/m0/s1
SMILES: CC1=C(C=CC2=C1N[C@@H]([C@H]3[C@@H]2C=CC3)C4=CC(=CC=C4)Cl)C(=O)O
InChI: InChI=1S/C20H18ClNO2/c1-11-14(20(23)24)8-9-17-15-6-3-7-16(15)19(22-18(11)17)12-4-2-5-13(21)10-12/h2-6,8-10,15-16,19,22H,7H2,1H3,(H,23,24)/t15-,16+,19+/m0/s1
SMILES: C[C@@H]([C@H]1[C@H]2[C@@H](C(=C(N2C1=O)C(=O)O)SCCC#N)CN)O
InChI: InChI=1S/C13H17N3O4S/c1-6(17)8-9-7(5-15)11(21-4-2-3-14)10(13(19)20)16(9)12(8)18/h6-9,17H,2,4-5,15H2,1H3,(H,19,20)/t6-,7-,8-,9+/m0/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=CC=C5OC)O)C(=O)N(C4=O)C6=CC=C(C=C6)C(=O)C7=CC=CC=C7
InChI: InChI=1S/C38H33NO7/c1-20-18-29(41)27-19-26-24(33(38(27,2)35(20)43)32-28(40)10-7-11-30(32)46-3)16-17-25-31(26)37(45)39(36(25)44)23-14-12-22(13-15-23)34(42)21-8-5-4-6-9-21/h4-16,18,25-27,31,33,40H,17,19H2,1-3H3/t25-,26+,27-,31-,33+,38+/m0/s1
SMILES: CN(C)C[C@@]1(CC2=NC3=CC=CC=C3C=C2C[C@H]1C4=CC(=CC=C4)OC)O
InChI: InChI=1S/C23H26N2O2/c1-25(2)15-23(26)14-22-18(11-17-7-4-5-10-21(17)24-22)13-20(23)16-8-6-9-19(12-16)27-3/h4-12,20,26H,13-15H2,1-3H3/t20-,23+/m0/s1
SMILES: C[C@]12CC(C3=C4CCC(=O)C=C4CCC3C1CC[C@]2(COC)OC)C5=CC=C(C=C5)/C(=N\OC)/C(F)(F)F
InChI: InChI=1S/C30H36F3NO4/c1-28-16-24(18-5-7-19(8-6-18)27(34-38-4)30(31,32)33)26-22-12-10-21(35)15-20(22)9-11-23(26)25(28)13-14-29(28,37-3)17-36-2/h5-8,15,23-25H,9-14,16-17H2,1-4H3/b34-27+/t23?,24?,25?,28-,29+/m0/s1
SMILES: C1CC[C@H]([C@@H](C1)N2CCCC2)N3CC[C@@H](C3=O)C4=CC(=C(C=C4)Cl)Cl
InChI: InChI=1S/C20H26Cl2N2O/c21-16-8-7-14(13-17(16)22)15-9-12-24(20(15)25)19-6-2-1-5-18(19)23-10-3-4-11-23/h7-8,13,15,18-19H,1-6,9-12H2/t15-,18-,19-/m1/s1
SMILES: CO/N=C(\C1=CC=CO1)/C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)OCC=C
InChI: InChI=1S/C19H20N4O8S/c1-3-6-30-18(26)14-10(8-31-19(20)27)9-32-17-13(16(25)23(14)17)21-15(24)12(22-28-2)11-5-4-7-29-11/h3-5,7,13,17H,1,6,8-9H2,2H3,(H2,20,27)(H,21,24)/b22-12+/t13-,17-/m1/s1
SMILES: C[C@@]1(C[C@H]1C(=O)NNC(=O)CCC(=O)[O-])C2=CC=CC=C2
InChI: InChI=1S/C15H18N2O4/c1-15(10-5-3-2-4-6-10)9-11(15)14(21)17-16-12(18)7-8-13(19)20/h2-6,11H,7-9H2,1H3,(H,16,18)(H,17,21)(H,19,20)/p-1/t11-,15+/m0/s1
SMILES: C[C@H]1CO[C@H](O[C@H]1[C@@H](C)[C@@H]2[C@H](O2)CO)C3=CC=C(C=C3)OC
InChI: InChI=1S/C17H24O5/c1-10-9-20-17(12-4-6-13(19-3)7-5-12)22-15(10)11(2)16-14(8-18)21-16/h4-7,10-11,14-18H,8-9H2,1-3H3/t10-,11+,14+,15+,16+,17+/m0/s1
SMILES: CC(C)CC1=C[C@H]2CCC[C@H]2[C@@H]1[Si](C)(C)C3=CC=CC=C3
InChI: InChI=1S/C20H30Si/c1-15(2)13-17-14-16-9-8-12-19(16)20(17)21(3,4)18-10-6-5-7-11-18/h5-7,10-11,14-16,19-20H,8-9,12-13H2,1-4H3/t16-,19-,20-/m1/s1
SMILES: C1C[C@@]23[C@@H](NC(=O)N2)N4C(=CC(=C4Br)Br)C(=O)N3C1
InChI: InChI=1S/C11H10Br2N4O2/c12-5-4-6-8(18)16-3-1-2-11(16)9(14-10(19)15-11)17(6)7(5)13/h4,9H,1-3H2,(H2,14,15,19)/t9-,11+/m0/s1
SMILES: COC1=CC=C(C=C1)N2[C@H]3CS(=O)(=O)C[C@H]3N=C2SCCCC4=CC=CC=C4
InChI: InChI=1S/C21H24N2O3S2/c1-26-18-11-9-17(10-12-18)23-20-15-28(24,25)14-19(20)22-21(23)27-13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,19-20H,5,8,13-15H2,1H3/t19-,20+/m1/s1
SMILES: C[C@@H]1[C@H]2CC3=C([C@@]1(CCN2C[C@H](C)OC)C)C=C(C=C3)O
InChI: InChI=1S/C18H27NO2/c1-12(21-4)11-19-8-7-18(3)13(2)17(19)9-14-5-6-15(20)10-16(14)18/h5-6,10,12-13,17,20H,7-9,11H2,1-4H3/t12-,13+,17+,18+/m0/s1
SMILES: C[C@@H]1[C@@H](N[C@@H]([C@H](C1=NO)C)C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C19H22N2O/c1-13-17(21-22)14(2)19(16-11-7-4-8-12-16)20-18(13)15-9-5-3-6-10-15/h3-14,18-20,22H,1-2H3/t13-,14-,18-,19+/m0/s1
SMILES: CC(C)[C@]1([C@H]([C@]2([C@]3(C[C@]4([C@]1([C@@]2([C@@]5([C@@]3(CC[C@@H]([C@H]5O)O)O)O4)O)C)O)C)O)OC(=O)C6=CC=CN6)O
InChI: InChI=1S/C24H33NO10/c1-11(2)21(31)16(34-15(28)12-6-5-9-25-12)22(32)17(3)10-20(30)18(21,4)24(22,33)23(35-20)14(27)13(26)7-8-19(17,23)29/h5-6,9,11,13-14,16,25-27,29-33H,7-8,10H2,1-4H3/t13-,14+,16+,17-,18+,19-,20-,21+,22+,23+,24+/m0/s1
SMILES: CC(=O)[C@H]1[C@H]2[C@@H]([C@H]3N1C=CC4=CC=CC=C34)C(=O)N(C2=O)C5=C(C=CC(=C5)Cl)OC
InChI: InChI=1S/C23H19ClN2O4/c1-12(27)20-18-19(21-15-6-4-3-5-13(15)9-10-25(20)21)23(29)26(22(18)28)16-11-14(24)7-8-17(16)30-2/h3-11,18-21H,1-2H3/t18-,19+,20+,21+/m1/s1
SMILES: CC1=CC(=C(C2=C1CC[C@@H]([C@H]2O)[C@H](C)C(=O)N3CC[NH+](CC3)C)C)OCC4=CN=CC=C4
InChI: InChI=1S/C26H35N3O3/c1-17-14-23(32-16-20-6-5-9-27-15-20)19(3)24-21(17)7-8-22(25(24)30)18(2)26(31)29-12-10-28(4)11-13-29/h5-6,9,14-15,18,22,25,30H,7-8,10-13,16H2,1-4H3/p+1/t18-,22+,25+/m0/s1
SMILES: C[C@@H]1CC[C@@H](C[C@@H]1C)OC(=O)C2=C(NC(=S)N[C@@H]2C3=CC=C(C=C3)N(C)C)C
InChI: InChI=1S/C22H31N3O2S/c1-13-6-11-18(12-14(13)2)27-21(26)19-15(3)23-22(28)24-20(19)16-7-9-17(10-8-16)25(4)5/h7-10,13-14,18,20H,6,11-12H2,1-5H3,(H2,23,24,28)/t13-,14+,18+,20-/m1/s1
SMILES: C1[C@H]([C@@H]1C(=O)O)C2=CC=C(C=C2)NCC3=CC=C(O3)C4=CC=C(C=C4)C(F)(F)F
InChI: InChI=1S/C22H18F3NO3/c23-22(24,25)15-5-1-14(2-6-15)20-10-9-17(29-20)12-26-16-7-3-13(4-8-16)18-11-19(18)21(27)28/h1-10,18-19,26H,11-12H2,(H,27,28)/t18-,19+/m0/s1
SMILES: CCN1CC=C2[C@H](C1)[C@H](C(C(=C2C#N)N)(C#N)C#N)C3=CC=C(C=C3)C(=O)OC
InChI: InChI=1S/C22H21N5O2/c1-3-27-9-8-16-17(10-23)20(26)22(12-24,13-25)19(18(16)11-27)14-4-6-15(7-5-14)21(28)29-2/h4-8,18-19H,3,9,11,26H2,1-2H3/t18-,19+/m0/s1
SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC(=C2)N3C(=O)[C@@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O
InChI: InChI=1S/C23H22N2O6S/c1-13(26)24-16-7-9-19(10-8-16)32(29,30)31-18-4-2-3-17(12-18)25-22(27)20-14-5-6-15(11-14)21(20)23(25)28/h2-4,7-10,12,14-15,20-21H,5-6,11H2,1H3,(H,24,26)/t14-,15+,20-,21+
SMILES: CC1=CC=C(C=C1)[C@]23CC[C@H](C4=C2NC5=CC=CC=C54)[C@@]6(C3CN(C6)C(=O)C(=C)C7=CC=CC=C7OC)C(=O)O
InChI: InChI=1S/C34H32N2O4/c1-20-12-14-22(15-13-20)33-17-16-25(29-24-9-4-6-10-26(24)35-30(29)33)34(32(38)39)19-36(18-28(33)34)31(37)21(2)23-8-5-7-11-27(23)40-3/h4-15,25,28,35H,2,16-19H2,1,3H3,(H,38,39)/t25-,28?,33+,34+/m1/s1
SMILES: C[C@@H]1[C@@H]([NH+](CC[C@@H]1OC(=O)C)CCC2=CC=CC=C2)C
InChI: InChI=1S/C17H25NO2/c1-13-14(2)18(12-10-17(13)20-15(3)19)11-9-16-7-5-4-6-8-16/h4-8,13-14,17H,9-12H2,1-3H3/p+1/t13-,14+,17+/m1/s1
SMILES: C[C@@H]1CC[C@H]([C@@H]2[C@]1([C@H]([C@@H](C(=C2)C)OC(=O)C)OC(=O)[C@@H]3C[C@@]4([C@H](N3)ON(C5=C4C=CC=C5Cl)C)O)O)C(C)CN(CCS(=O)(=O)C6=CC=CC=C6)C(C)C
InChI: InChI=1S/C40H54ClN3O9S/c1-23(2)44(18-19-54(49,50)28-12-9-8-10-13-28)22-25(4)29-17-16-26(5)40(48)31(29)20-24(3)35(51-27(6)45)36(40)52-37(46)33-21-39(47)30-14-11-15-32(41)34(30)43(7)53-38(39)42-33/h8-15,20,23,25-26,29,31,33,35-36,38,42,47-48H,16-19,21-22H2,1-7H3/t25?,26-,29+,31-,33+,35-,36+,38-,39-,40-/m1/s1
SMILES: CC(C)C[C@@H](C(=O)NCCCN[C@@H]([C@H](C1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)N(C2=O)CC3=CC=C(C=C3)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O)C(=O)OC(C)(C)C)N
InChI: InChI=1S/C44H77N5O10Si2/c1-28(2)26-31(45)38(52)47-24-17-23-46-33(40(53)57-42(3,4)5)34(51)35-36(58-60(13,14)43(6,7)8)37(59-61(15,16)44(9,10)11)39(56-35)48-25-22-32(50)49(41(48)54)27-29-18-20-30(55-12)21-19-29/h18-22,25,28,31,33-37,39,46,51H,17,23-24,26-27,45H2,1-16H3,(H,47,52)/t31-,33-,34+,35?,36+,37+,39+/m0/s1
SMILES: C/C(=C/CC[C@]1(C[C@@H]2[C@@H]1CC[C@]3([C@@H](O3)CCC2=C)C)C)/CO
InChI: InChI=1S/C20H32O2/c1-14(13-21)6-5-10-19(3)12-16-15(2)7-8-18-20(4,22-18)11-9-17(16)19/h6,16-18,21H,2,5,7-13H2,1,3-4H3/b14-6-/t16-,17-,18-,19-,20-/m0/s1
SMILES: C[C@H]1[C@H](C(=O)N1CC2=CC=CC=C2)CO[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C18H29NO2Si/c1-14-16(13-21-22(5,6)18(2,3)4)17(20)19(14)12-15-10-8-7-9-11-15/h7-11,14,16H,12-13H2,1-6H3/t14-,16+/m0/s1
SMILES: CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2CC(=C)C4=CC(=O)CC[C@]34C)C)O
InChI: InChI=1S/C22H30O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12,16-18,25H,1,5-11H2,2-4H3/t16-,17-,18+,20-,21+,22+/m1/s1
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)C2=C3C(=C(C=C2)OCC4=CC=CC=C4)C(=CC5=C3OC(=O)C6=C5C(=CC(=C6)CCOCOC)OC)OC)OCC7=CC=CC=C7)N(C)C)OCC8=CC=CC=C8
InChI: InChI=1S/C52H55NO10/c1-33-48(60-30-35-18-12-8-13-19-35)47(53(2)3)51(61-31-36-20-14-9-15-21-36)50(62-33)38-22-23-41(59-29-34-16-10-7-11-17-34)46-43(57-6)28-39-44-40(52(54)63-49(39)45(38)46)26-37(27-42(44)56-5)24-25-58-32-55-4/h7-23,26-28,33,47-48,50-51H,24-25,29-32H2,1-6H3/t33-,47+,48+,50+,51-/m0/s1
SMILES: CC(C)[C@H]1CC[C@]2([C@@H]1[C@@H]3[C@H](CC2=O)C4(CC[C@@H]5[C@H]3O5)OCCO4)C
InChI: InChI=1S/C20H30O4/c1-11(2)12-4-6-19(3)15(21)10-13-16(17(12)19)18-14(24-18)5-7-20(13)22-8-9-23-20/h11-14,16-18H,4-10H2,1-3H3/t12-,13+,14-,16+,17+,18-,19-/m1/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=C(C=CC(=C5)OC(F)(F)F)O)C(=O)N(C4=O)C6=CC(=C(C=C6)C(=O)O)O)C(=O)N(C2=O)C7=CC=CC=C7
InChI: InChI=1S/C35H27F3N2O9/c1-34-24(30(44)40(33(34)48)16-5-3-2-4-6-16)15-22-19(28(34)23-14-18(8-12-25(23)41)49-35(36,37)38)10-11-21-27(22)31(45)39(29(21)43)17-7-9-20(32(46)47)26(42)13-17/h2-10,12-14,21-22,24,27-28,41-42H,11,15H2,1H3,(H,46,47)/t21-,22+,24-,27-,28+,34+/m0/s1
SMILES: C[C@H]1C[C@@H]2[C@H](CC(=O)[C@](O2)(C)[C@@H](C[C@@H]3[C@H](C/C=C\C[C@H]([C@@H](O3)COCC4=CC=CC=C4)OCC5=CC=CC=C5)O)OCC6=CC=CC=C6)O[C@@H]([C@H](C1)OCC7=CC=C(C=C7)Br)COCC8=CC=C(C=C8)Br
InChI: InChI=1S/C59H68Br2O10/c1-41-30-52(67-37-46-24-28-48(61)29-25-46)56(40-65-35-45-22-26-47(60)27-23-45)70-53-32-57(63)59(2,71-54(53)31-41)58(68-38-44-18-10-5-11-19-44)33-51-49(62)20-12-13-21-50(66-36-43-16-8-4-9-17-43)55(69-51)39-64-34-42-14-6-3-7-15-42/h3-19,22-29,41,49-56,58,62H,20-21,30-40H2,1-2H3/b13-12-/t41-,49+,50-,51-,52+,53+,54-,55+,56-,58-,59-/m1/s1
SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)NCC6=CC=C(C=C6)[N+](=O)[O-])O.Cl
InChI: InChI=1S/C34H34N2O13.ClH/c1-15-29(39)20(35-13-16-6-8-17(9-7-16)36(45)46)10-24(48-15)49-22-12-34(44,23(38)14-37)11-19-26(22)33(43)28-27(31(19)41)30(40)18-4-3-5-21(47-2)25(18)32(28)42;/h3-9,15,20,22,24,29,35,37,39,41,43-44H,10-14H2,1-2H3;1H/t15-,20-,22-,24-,29+,34-;/m0./s1
SMILES: C[C@H]1[C@@H](OC(O[C@H]1/C(=C\CCC2=CC(=CC(=C2)O[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)NC(=O)C[C@H](CO[Si](C)(C)C(C)(C)C)OC)/C)(C)C)CCO[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C53H85NO7Si3/c1-39(49-40(2)47(59-53(12,13)60-49)32-33-57-62(15,16)50(3,4)5)26-25-27-41-34-42(54-48(55)37-44(56-14)38-58-63(17,18)51(6,7)8)36-43(35-41)61-64(52(9,10)11,45-28-21-19-22-29-45)46-30-23-20-24-31-46/h19-24,26,28-31,34-36,40,44,47,49H,25,27,32-33,37-38H2,1-18H3,(H,54,55)/b39-26-/t40-,44+,47-,49-/m0/s1
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]2I)F)C)OC(=O)C)Br)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C)OC(=O)C)OC(=O)C)I)OC(=O)C
InChI: InChI=1S/C26H36BrFI2O13/c1-8-19(39-12(5)32)22(16(29)24(28)35-8)43-25-15(27)21(18(9(2)36-25)38-11(4)31)42-26-17(30)23(41-14(7)34)20(10(3)37-26)40-13(6)33/h8-10,15-26H,1-7H3/t8-,9-,10-,15-,16-,17-,18+,19-,20-,21-,22-,23-,24+,25+,26+/m1/s1
SMILES: C[N+]1=C(C=CC(=C1)OC(=O)N(C)C)CO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI: InChI=1S/C16H25N2O8/c1-17(2)16(23)25-10-5-4-9(18(3)6-10)8-24-15-14(22)13(21)12(20)11(7-19)26-15/h4-6,11-15,19-22H,7-8H2,1-3H3/q+1/t11-,12-,13+,14-,15+/m1/s1
SMILES: CC(C)[C@@H](C(=O)OC)NC(=O)N1C2=CC=CC=C2[C@]3(C1=O)[C@@H]([C@H]4C(=O)O[C@@H]([C@@H](N4[C@@H]3C5=CC=C(C=C5)O)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N8CCN(CC8)C9=NC=CC=N9
InChI: InChI=1S/C48H47N7O8/c1-29(2)37(43(58)62-3)51-47(61)54-35-18-11-10-17-34(35)48(45(54)60)36(42(57)52-25-27-53(28-26-52)46-49-23-12-24-50-46)39-44(59)63-40(31-15-8-5-9-16-31)38(30-13-6-4-7-14-30)55(39)41(48)32-19-21-33(56)22-20-32/h4-24,29,36-41,56H,25-28H2,1-3H3,(H,51,61)/t36-,37-,38-,39-,40+,41+,48-/m0/s1
SMILES: CCCCC1=CC=C(S1)[C@@H]2[C@H]3CCCC=C3C(=C(C2(C#N)C#N)N)C#N
InChI: InChI=1S/C21H22N4S/c1-2-3-6-14-9-10-18(26-14)19-16-8-5-4-7-15(16)17(11-22)20(25)21(19,12-23)13-24/h7,9-10,16,19H,2-6,8,25H2,1H3/t16-,19-/m0/s1
SMILES: C1CN(CCN1C(=O)CCCCCO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI: InChI=1S/C24H29F17N2O9S/c25-17(26,19(29,30)21(33,34)23(37,38)39)18(27,28)20(31,32)22(35,36)24(40,41)53(49,50)43-7-5-42(6-8-43)12(45)4-2-1-3-9-51-16-15(48)14(47)13(46)11(10-44)52-16/h11,13-16,44,46-48H,1-10H2/t11-,13-,14+,15+,16+/m1/s1
SMILES: CO[C@H]1[C@H]2C[C@@](C[C@H]1OCC3=CC=CC=C3)(C(=O)O2)OC
InChI: InChI=1S/C16H20O5/c1-18-14-12(20-10-11-6-4-3-5-7-11)8-16(19-2)9-13(14)21-15(16)17/h3-7,12-14H,8-10H2,1-2H3/t12-,13-,14-,16+/m1/s1
SMILES: CC1=CC(=CC(=C1)N([C@H]2[C@H]3CC[C@@]([C@H]2OC(=O)[C@H]4[C@@H](CCC4=O)C(C)(C)C)(C3(C)C)C)S(=O)(=O)C5=CC=CC=C5)C
InChI: InChI=1S/C34H45NO5S/c1-21-18-22(2)20-23(19-21)35(41(38,39)24-12-10-9-11-13-24)29-26-16-17-34(8,33(26,6)7)30(29)40-31(37)28-25(32(3,4)5)14-15-27(28)36/h9-13,18-20,25-26,28-30H,14-17H2,1-8H3/t25-,26-,28+,29+,30+,34+/m1/s1
SMILES: CCCN(C1CCN(CC1)C[C@H]2CC(C[C@@H]2C3=CC=CC=C3)NC(C4CCCCC4)C(=O)O)C5=NC=CC=N5
InChI: InChI=1S/C32H47N5O2/c1-2-18-37(32-33-16-9-17-34-32)28-14-19-36(20-15-28)23-26-21-27(22-29(26)24-10-5-3-6-11-24)35-30(31(38)39)25-12-7-4-8-13-25/h3,5-6,9-11,16-17,25-30,35H,2,4,7-8,12-15,18-23H2,1H3,(H,38,39)/t26-,27?,29-,30?/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2OC)OC)OCC[Si](C)(C)C)COC(=O)C)OC)OC)O
InChI: InChI=1S/C25H46O13Si/c1-14(26)34-12-16-18(28)20(29-3)22(31-5)25(36-16)38-19-17(13-35-15(2)27)37-24(23(32-6)21(19)30-4)33-10-11-39(7,8)9/h16-25,28H,10-13H2,1-9H3/t16-,17-,18-,19-,20+,21+,22-,23-,24?,25-/m1/s1
SMILES: CC[C@@H]([C@]1([C@@H](O1)C2=CC=CC=C2)[S@@](=O)C3=CC=C(C=C3)C)O
InChI: InChI=1S/C18H20O3S/c1-3-16(19)18(17(21-18)14-7-5-4-6-8-14)22(20)15-11-9-13(2)10-12-15/h4-12,16-17,19H,3H2,1-2H3/t16-,17-,18+,22-/m0/s1
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)C#N)O)N
InChI: InChI=1S/C11H12N6O3/c12-1-5-6(2-18)20-11(8(5)19)17-4-16-7-9(13)14-3-15-10(7)17/h3-6,8,11,18-19H,2H2,(H2,13,14,15)/t5-,6-,8-,11-/m1/s1
SMILES: C[C@]12CC[C@H](C[C@H]1CCC3C2CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O
InChI: InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17-,18-,19?,20?,22+,23-,24+/m1/s1
SMILES: CC(=O)O[C@@H]1CC2[C@]([C@H]([C@H]([C@H](C2(C)C)OC(=O)C)O)OC(=O)C3=CC=CC=C3)(C4[C@@]1(C(=O)[C@@](C[C@H]4OC(=O)C5=CC=CC=C5)(C)C=C)O)C
InChI: InChI=1S/C38H44O11/c1-8-36(6)20-25(48-32(42)23-15-11-9-12-16-23)29-37(7)26(19-27(46-21(2)39)38(29,45)34(36)44)35(4,5)30(47-22(3)40)28(41)31(37)49-33(43)24-17-13-10-14-18-24/h8-18,25-31,41,45H,1,19-20H2,2-7H3/t25-,26?,27-,28+,29?,30-,31+,36+,37+,38+/m1/s1
SMILES: C1CCC(=CC1)CCNC(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]2C(=O)O)O3
InChI: InChI=1S/C16H21NO4/c18-15(17-9-8-10-4-2-1-3-5-10)13-11-6-7-12(21-11)14(13)16(19)20/h4,6-7,11-14H,1-3,5,8-9H2,(H,17,18)(H,19,20)/t11-,12+,13-,14-/m0/s1
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]2([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OCC3(CN(C(=O)O3)CCCC4=CC=CC=C4)CO2)C)O[C@@H]5[C@@H]([C@H](C[C@H](O5)C)N(C)C)O)C)C)C)O)(C)O
InChI: InChI=1S/C43H68N2O12/c1-11-32-42(8,51)36(48)27(4)33(46)25(2)21-41(7)37(56-39-34(47)31(44(9)10)20-26(3)54-39)28(5)35(29(6)38(49)55-32)52-23-43(24-53-41)22-45(40(50)57-43)19-15-18-30-16-13-12-14-17-30/h12-14,16-17,25-29,31-32,34-37,39,47-48,51H,11,15,18-24H2,1-10H3/t25-,26-,27+,28+,29-,31+,32-,34-,35+,36-,37-,39-,41-,42-,43?/m1/s1
SMILES: C[C@H](C[C@@H](C(C)(C)OCOC)OC(=S)SC)[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3([C@H](C[C@@H](C4)OC(=O)OC)OC(=O)OC)C)C
InChI: InChI=1S/C36H56O9S2/c1-21(17-29(45-33(46)47-10)34(3,4)42-20-39-7)22(2)26-13-14-27-25-12-11-23-18-24(43-31(37)40-8)19-30(44-32(38)41-9)36(23,6)28(25)15-16-35(26,27)5/h11-12,21-22,24,26-30H,13-20H2,1-10H3/t21-,22-,24-,26-,27+,28+,29+,30+,35-,36+/m1/s1
SMILES: COC1=CC=C(C=C1)[C@H]2[C@H](C(=O)NC3=C(S2)C=C(C=C3)OC)OC(=O)[C@@H]4CCCN4S(=O)(=O)C5=CC6=CC=CC=C6C=C5
InChI: InChI=1S/C32H30N2O7S2/c1-39-23-12-9-21(10-13-23)30-29(31(35)33-26-16-14-24(40-2)19-28(26)42-30)41-32(36)27-8-5-17-34(27)43(37,38)25-15-11-20-6-3-4-7-22(20)18-25/h3-4,6-7,9-16,18-19,27,29-30H,5,8,17H2,1-2H3,(H,33,35)/t27-,29+,30-/m0/s1
SMILES: CCC[C@@H]1CC2=CC=CC=C2[C@@H]3[C@@H]1[C@@H]4C[C@H](C(=O)[C@]4(CC3)C)CCCCI
InChI: InChI=1S/C25H35IO/c1-3-8-18-15-17-9-4-5-11-20(17)21-12-13-25(2)22(23(18)21)16-19(24(25)27)10-6-7-14-26/h4-5,9,11,18-19,21-23H,3,6-8,10,12-16H2,1-2H3/t18-,19-,21-,22+,23-,25+/m1/s1
SMILES: CCN1CCN(C(=O)C1=O)C(=O)C(C2=CC=CC=C2)C(=O)N[C@@H]3[C@H](N(C3=O)S(=O)(=O)O)C4CCCCC4
InChI: InChI=1S/C24H30N4O8S/c1-2-26-13-14-27(24(33)23(26)32)21(30)17(15-9-5-3-6-10-15)20(29)25-18-19(16-11-7-4-8-12-16)28(22(18)31)37(34,35)36/h3,5-6,9-10,16-19H,2,4,7-8,11-14H2,1H3,(H,25,29)(H,34,35,36)/t17?,18-,19-/m1/s1
SMILES: CN1C(=O)[C@@]2(C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]([C@@]2(C1=O)Cl)C5=C(C(=CC=C5)OC)O)C(=O)N(C4=O)C6=CC=C(C=C6)I)Cl
InChI: InChI=1S/C28H23Cl2IN2O6/c1-32-25(37)27(29)12-18-15(21(28(27,30)26(32)38)17-4-3-5-19(39-2)22(17)34)10-11-16-20(18)24(36)33(23(16)35)14-8-6-13(31)7-9-14/h3-10,16,18,20-21,34H,11-12H2,1-2H3/t16-,18+,20-,21+,27+,28-/m0/s1
SMILES: CC(=O)[C@@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)OC)O4)CCC7=CC=CC=C7)OC
InChI: InChI=1S/C30H35NO4/c1-19(32)22-18-28-12-13-30(22,34-3)27-29(28)14-16-31(15-11-20-7-5-4-6-8-20)24(28)17-21-9-10-23(33-2)26(35-27)25(21)29/h4-10,22,24,27H,11-18H2,1-3H3/t22-,24+,27+,28+,29-,30+/m0/s1
SMILES: CC[C@@H](C)C(=O)N=C1N([C@@H]2CS(=O)(=O)C[C@@H]2S1)C3=CC4=C(C=C3)OCCO4
InChI: InChI=1S/C18H22N2O5S2/c1-3-11(2)17(21)19-18-20(13-9-27(22,23)10-16(13)26-18)12-4-5-14-15(8-12)25-7-6-24-14/h4-5,8,11,13,16H,3,6-7,9-10H2,1-2H3/t11-,13-,16+/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N3CCCC3
InChI: InChI=1S/C20H27N3O5/c1-14-6-2-3-7-17(14)21-19(24)13-28-20(25)16-12-15(23(26)27)8-9-18(16)22-10-4-5-11-22/h8-9,12,14,17H,2-7,10-11,13H2,1H3,(H,21,24)/t14-,17+/m0/s1
SMILES: COC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)Br)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OC(=O)CCl
InChI: InChI=1S/C23H24BrClO7/c1-28-23(27)21-19(31-17(26)12-25)18(29-13-15-8-4-2-5-9-15)20(22(24)32-21)30-14-16-10-6-3-7-11-16/h2-11,18-22H,12-14H2,1H3/t18-,19-,20+,21-,22-/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@H]1C)NC(=O)COC(=O)CCOC2=CC=C(C=C2)C
InChI: InChI=1S/C20H29NO4/c1-14-7-9-17(10-8-14)24-12-11-20(23)25-13-19(22)21-18-6-4-5-15(2)16(18)3/h7-10,15-16,18H,4-6,11-13H2,1-3H3,(H,21,22)/t15-,16+,18+/m1/s1
SMILES: CCOCCCN([C@@H]1CC(=C[C@@H]([C@H]1O)OC2=CC=CC=C2I)C(=O)NCCO)C(=O)COC
InChI: InChI=1S/C23H33IN2O7/c1-3-32-12-6-10-26(21(28)15-31-2)18-13-16(23(30)25-9-11-27)14-20(22(18)29)33-19-8-5-4-7-17(19)24/h4-5,7-8,14,18,20,22,27,29H,3,6,9-13,15H2,1-2H3,(H,25,30)/t18-,20+,22+/m1/s1
SMILES: C[C@H]1CC[C@@H]([C@H](C1)OCC(=O)N(CC2CCCCC2)[C@@H]3CC(=C[C@@H]([C@H]3O)OC4=C(C=C(C=C4I)CO)OC)C(=O)NCCO)C(C)C
InChI: InChI=1S/C36H55IN2O8/c1-22(2)27-11-10-23(3)14-30(27)46-21-33(42)39(19-24-8-6-5-7-9-24)29-17-26(36(44)38-12-13-40)18-31(34(29)43)47-35-28(37)15-25(20-41)16-32(35)45-4/h15-16,18,22-24,27,29-31,34,40-41,43H,5-14,17,19-21H2,1-4H3,(H,38,44)/t23-,27+,29+,30-,31-,34-/m0/s1
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)SC)OCC2=CC=CC=C2)O)O
InChI: InChI=1S/C14H20O4S/c1-9-11(15)12(16)13(14(18-9)19-2)17-8-10-6-4-3-5-7-10/h3-7,9,11-16H,8H2,1-2H3/t9-,11+,12+,13-,14-/m0/s1
SMILES: C[C@@]12CC[C@@H]([C@]1(C)CS(=O)(=O)N(CC3=CC=CC=C3)CC4=CC=CC=C4)[C@@H](C2=O)Br
InChI: InChI=1S/C24H28BrNO3S/c1-23-14-13-20(21(25)22(23)27)24(23,2)17-30(28,29)26(15-18-9-5-3-6-10-18)16-19-11-7-4-8-12-19/h3-12,20-21H,13-17H2,1-2H3/t20-,21+,23+,24+/m1/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OCCCNC(=O)C(F)(F)F)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O)O
InChI: InChI=1S/C25H41F3N2O16/c1-8-13(34)16(37)20(23(42-8)41-5-3-4-29-24(40)25(26,27)28)46-22-18(39)17(38)19(11(7-32)44-22)45-21-12(30-9(2)33)15(36)14(35)10(6-31)43-21/h8,10-23,31-32,34-39H,3-7H2,1-2H3,(H,29,40)(H,30,33)/t8-,10+,11+,12-,13-,14+,15+,16+,17+,18+,19+,20+,21-,22+,23+/m0/s1
SMILES: CCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
InChI: InChI=1S/C22H40O33S7/c1-2-3-4-5-6-7-8-9-15(23)45-10-13-16(51-58(30,31)32)18(53-60(36,37)38)19(54-61(39,40)41)21(48-13)50-22(12-47-57(27,28)29)20(55-62(42,43)44)17(52-59(33,34)35)14(49-22)11-46-56(24,25)26/h13-14,16-21H,2-12H2,1H3,(H,24,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)/t13-,14-,16-,17-,18+,19-,20+,21-,22+/m1/s1
SMILES: CC(CCCC(C)O)[C@H]1CCC\2[C@@]1(CCC/C2=C/C=C/3\C[C@H]([C@@H]([C@@H](C3=C)O)CCO)O)C
InChI: InChI=1S/C28H46O4/c1-18(7-5-8-19(2)30)24-12-13-25-21(9-6-15-28(24,25)4)10-11-22-17-26(31)23(14-16-29)27(32)20(22)3/h10-11,18-19,23-27,29-32H,3,5-9,12-17H2,1-2,4H3/b21-10-,22-11+/t18?,19?,23-,24+,25?,26+,27+,28+/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)CNC(=O)C4=NC5=CC=CC=C5N=C4)CSC6=CC=CC=C6OC
InChI: InChI=1S/C36H35N3O5S/c1-23-32(22-45-33-10-6-5-9-31(33)42-2)43-36(44-34(23)26-15-13-25(21-40)14-16-26)27-17-11-24(12-18-27)19-38-35(41)30-20-37-28-7-3-4-8-29(28)39-30/h3-18,20,23,32,34,36,40H,19,21-22H2,1-2H3,(H,38,41)/t23-,32+,34+,36+/m0/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=COC5=C(C4)C=C(C=C5)O)C6=CC=C(C=C6)Cl)NC7=C(C=C(C=N7)C(F)(F)F)Cl)[C@@H]8[C@H]1C(=O)N(C8=O)C9=CC(=CC=C9)[N+](=O)[O-]
InChI: InChI=1S/C41H28Cl2F3N5O8/c42-23-6-4-21(5-7-23)40-30(37(54)50(39(40)56)48-35-31(43)14-22(17-47-35)41(44,45)46)16-29-27(34(40)20-12-19-13-26(52)8-11-32(19)59-18-20)9-10-28-33(29)38(55)49(36(28)53)24-2-1-3-25(15-24)51(57)58/h1-9,11,13-15,17-18,28-30,33-34,52H,10,12,16H2,(H,47,48)/t28-,29+,30-,33-,34-,40+/m0/s1
SMILES: CC(=O)O[C@@]1(CC[C@H]2[C@]([C@@H]1CC[C@H]3[C@@]4(CCC(=O)C(O[C@H]4CC[C@]3(C)OC(=O)C)(C)C)C)(CCC(=O)C(O2)(C)C)C)C
InChI: InChI=1S/C34H54O8/c1-21(35)39-33(9)19-15-27-31(7,17-13-25(37)29(3,4)41-27)23(33)11-12-24-32(8)18-14-26(38)30(5,6)42-28(32)16-20-34(24,10)40-22(2)36/h23-24,27-28H,11-20H2,1-10H3/t23-,24-,27-,28-,31-,32-,33-,34+/m0/s1
SMILES: C[C@@H]1C[C@H](C=C2[C@]1([C@H]3[C@@H](CC2=O)OOC3(C)C)C)O
InChI: InChI=1S/C15H22O4/c1-8-5-9(16)6-10-11(17)7-12-13(15(8,10)4)14(2,3)19-18-12/h6,8-9,12-13,16H,5,7H2,1-4H3/t8-,9-,12-,13+,15+/m1/s1
SMILES: CCCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H]([C@@H](CC4C3[C@H](C=C2C1)O)Br)OC(=O)CC)CO)C
InChI: InChI=1S/C27H41BrO6/c1-4-6-7-23(32)33-17-8-10-26(3)16(12-17)13-21(30)24-18(26)9-11-27(15-29)19(24)14-20(28)25(27)34-22(31)5-2/h13,17-21,24-25,29-30H,4-12,14-15H2,1-3H3/t17-,18?,19?,20+,21-,24?,25-,26-,27+/m0/s1
SMILES: COC1=CC(=C(C=C1)OC)[C@H]2[C@H]3CC=C[C@@H]3C4=C(N2)C=CC(=C4)[N+](=O)[O-]
InChI: InChI=1S/C20H20N2O4/c1-25-13-7-9-19(26-2)17(11-13)20-15-5-3-4-14(15)16-10-12(22(23)24)6-8-18(16)21-20/h3-4,6-11,14-15,20-21H,5H2,1-2H3/t14-,15-,20+/m0/s1
SMILES: C1CC=C2[C@@H](C1)[C@@H](C(C(=C2N)C#N)(C#N)C#N)C3=CC(=CC=C3)F
InChI: InChI=1S/C19H15FN4/c20-13-5-3-4-12(8-13)17-14-6-1-2-7-15(14)18(24)16(9-21)19(17,10-22)11-23/h3-5,7-8,14,17H,1-2,6,24H2/t14-,17+/m1/s1
SMILES: CC(C)(C)C(=O)O[C@@H]1CO[C@@H]([C@H]([C@@H]1OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)N(C=O)[C@@H](C2=CC=CO2)C(=O)NC(C)(C)C
InChI: InChI=1S/C31H48N2O10/c1-28(2,3)25(36)41-19-16-40-24(22(43-27(38)30(7,8)9)21(19)42-26(37)29(4,5)6)33(17-34)20(18-14-13-15-39-18)23(35)32-31(10,11)12/h13-15,17,19-22,24H,16H2,1-12H3,(H,32,35)/t19-,20+,21-,22+,24+/m1/s1
SMILES: C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1CC[C@@]2(C(=O)S)OC(=O)C4CCOCC4)C[C@@H](C5=CC(=O)C=C[C@@]53C)F)F)O
InChI: InChI=1S/C26H32F2O6S/c1-23-7-3-15(29)11-18(23)19(27)12-17-16-4-8-25(22(32)35,24(16,2)13-20(30)26(17,23)28)34-21(31)14-5-9-33-10-6-14/h3,7,11,14,16-17,19-20,30H,4-6,8-10,12-13H2,1-2H3,(H,32,35)/t16-,17-,19-,20-,23-,24-,25-,26-/m0/s1
SMILES: C[C@]1([C@@H]([C@H](O[C@H]1C2=NOC3=C2N=CN=C3N)CO)O)O
InChI: InChI=1S/C11H14N4O5/c1-11(18)8(17)4(2-16)19-9(11)6-5-7(20-15-6)10(12)14-3-13-5/h3-4,8-9,16-18H,2H2,1H3,(H2,12,13,14)/t4-,8-,9+,11-/m1/s1
SMILES: CCOC(=O)[C@H]1[C@H]2C=C[C@]3([C@@H]1C(=O)N(C3)C(C4=CC=CC=C4)C5=CC=CC=C5)O2
InChI: InChI=1S/C24H23NO4/c1-2-28-23(27)19-18-13-14-24(29-18)15-25(22(26)20(19)24)21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-14,18-21H,2,15H2,1H3/t18-,19+,20+,24+/m1/s1