EdisonScientific/glyph-datasets huggingface dataset:
SMILES: COC1=NC(=C(C=C1)C2=N[C@H]3CC[C@@H](C[C@H]3C4=CC(=C(C=C42)OC)OC)O)OC
InChI: InChI=1S/C22H26N2O5/c1-26-18-10-14-15-9-12(25)5-7-17(15)23-21(16(14)11-19(18)27-2)13-6-8-20(28-3)24-22(13)29-4/h6,8,10-12,15,17,25H,5,7,9H2,1-4H3/t12-,15-,17-/m0/s1
SMILES: CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O
InChI: InChI=1S/C21H22O14/c1-32-21-18(35-20(31)8-4-11(25)15(28)12(26)5-8)17(16(29)13(6-22)33-21)34-19(30)7-2-9(23)14(27)10(24)3-7/h2-5,13,16-18,21-29H,6H2,1H3/t13-,16-,17+,18-,21+/m1/s1
SMILES: B1(OC(C(O1)(C)C)(C)C)/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C
InChI: InChI=1S/C25H45BO2/c1-18(2)11-9-12-19(3)21-14-15-22-20(13-10-16-25(21,22)8)17-26-27-23(4,5)24(6,7)28-26/h17-19,21-22H,9-16H2,1-8H3/b20-17+/t19-,21-,22+,25-/m1/s1
SMILES: CCCC1=CC=C(C=C1)OCC(=O)NNC(=O)[C@@H]2CCCC[C@H]2C(=O)[O-]
InChI: InChI=1S/C19H26N2O5/c1-2-5-13-8-10-14(11-9-13)26-12-17(22)20-21-18(23)15-6-3-4-7-16(15)19(24)25/h8-11,15-16H,2-7,12H2,1H3,(H,20,22)(H,21,23)(H,24,25)/p-1/t15-,16-/m1/s1
SMILES: CC(C)(C)OC(=O)[C@@H]1C[C@@]1(F)P2(=O)N([C@@H]3CCCC[C@H]3N2CCOC)CCOC
InChI: InChI=1S/C20H36FN2O5P/c1-19(2,3)28-18(24)15-14-20(15,21)29(25)22(10-12-26-4)16-8-6-7-9-17(16)23(29)11-13-27-5/h15-17H,6-14H2,1-5H3/t15-,16+,17+,20+/m0/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1C#C/C=C\C#CC[C@@H]2[C@@H]1N(C2=O)CCN
InChI: InChI=1S/C19H28N2O2Si/c1-19(2,3)24(4,5)23-16-12-10-8-6-7-9-11-15-17(16)21(14-13-20)18(15)22/h6,8,15-17H,11,13-14,20H2,1-5H3/b8-6-/t15-,16-,17+/m1/s1
SMILES: CC[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CC(C(C4)(O)O)(O)O)C)C
InChI: InChI=1S/C21H36O4/c1-4-13-6-8-16-15-7-5-14-11-20(22,23)21(24,25)12-19(14,3)17(15)9-10-18(13,16)2/h13-17,22-25H,4-12H2,1-3H3/t13-,14?,15-,16-,17-,18+,19-/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=S)NNC(=O)C2=CC=C(C=C2)OC(C)C
InChI: InChI=1S/C18H27N3O2S/c1-12(2)23-15-10-8-14(9-11-15)17(22)20-21-18(24)19-16-7-5-4-6-13(16)3/h8-13,16H,4-7H2,1-3H3,(H,20,22)(H2,19,21,24)/t13-,16-/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)O)O)(C(C)O)O)N)O
InChI: InChI=1S/C26H29NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9-10,13,15-16,21,28-30,32,34-35H,6-8,27H2,1-2H3/t9-,10?,13-,15-,16-,21+,26-/m0/s1
SMILES: C1C[C@H]2[C@@H](CCC3=CC(=C(C(=C23)O)F)O)[C@H]4[C@H]1C(CC4)O
InChI: InChI=1S/C17H21FO3/c18-16-14(20)7-8-1-2-10-9-5-6-13(19)11(9)3-4-12(10)15(8)17(16)21/h7,9-13,19-21H,1-6H2/t9-,10-,11-,12-,13?/m0/s1
SMILES: CCCCCCCCCCCCNC(=O)OC1=CC2=C(C=C1)O[C@@]3([C@H](CC(=NOCC4=CC=C(C=C4)[N+](=O)[O-])C5=C[C@@H]([C@H]([C@H]2[C@@H]53)CCCCO)CCCCO)N(C)C(=O)CC6=CC(=CC=C6)OC)OCC=C
InChI: InChI=1S/C57H78N4O11/c1-5-7-8-9-10-11-12-13-14-17-31-58-56(65)71-46-29-30-51-49(38-46)54-47(24-16-19-33-63)43(22-15-18-32-62)37-48-50(59-70-40-41-25-27-44(28-26-41)61(66)67)39-52(57(72-51,55(48)54)69-34-6-2)60(3)53(64)36-42-21-20-23-45(35-42)68-4/h6,20-21,23,25-30,35,37-38,43,47,52,54-55,62-63H,2,5,7-19,22,24,31-34,36,39-40H2,1,3-4H3,(H,58,65)/t43-,47+,52-,54+,55+,57+/m0/s1
SMILES: CC(=O)N[C@@H]1[C@@H]([C@@H]([C@@H](O[C@@H]1OCC2=CC3=CC=CC=C3C=C2)CO)O)O
InChI: InChI=1S/C19H23NO6/c1-11(22)20-16-18(24)17(23)15(9-21)26-19(16)25-10-12-6-7-13-4-2-3-5-14(13)8-12/h2-8,15-19,21,23-24H,9-10H2,1H3,(H,20,22)/t15-,16+,17+,18-,19-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)NC(=S)NC2=NC(=CC(=N2)C3=C(C=CC(=C3)Cl)O)C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C31H31ClN4O10S/c1-15(37)42-14-25-26(43-16(2)38)27(44-17(3)39)28(45-18(4)40)29(46-25)35-31(47)36-30-33-22(19-8-6-5-7-9-19)13-23(34-30)21-12-20(32)10-11-24(21)41/h5-13,25-29,41H,14H2,1-4H3,(H2,33,34,35,36,47)/t25-,26-,27+,28-,29-/m1/s1
SMILES: CC1=C(C[C@H]([C@@H](C1)C(=O)NCC2=CC(=C(C=C2)Cl)Cl)C(=O)[O-])C
InChI: InChI=1S/C17H19Cl2NO3/c1-9-5-12(13(17(22)23)6-10(9)2)16(21)20-8-11-3-4-14(18)15(19)7-11/h3-4,7,12-13H,5-6,8H2,1-2H3,(H,20,21)(H,22,23)/p-1/t12-,13-/m1/s1
SMILES: C=CCO[C@@H]1[C@@H]([C@H]([C@H]2[C@H](O1)COC(O2)C3=CC=CC=C3)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)COC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7)OC(=O)C8=CC=CC=C8
InChI: InChI=1S/C50H46O15/c1-2-28-56-49-41(38(51)39-36(59-49)30-58-48(64-39)35-26-16-7-17-27-35)65-50-43(63-47(55)34-24-14-6-15-25-34)42(62-46(54)33-22-12-5-13-23-33)40(61-45(53)32-20-10-4-11-21-32)37(60-50)29-57-44(52)31-18-8-3-9-19-31/h2-27,36-43,48-51H,1,28-30H2/t36-,37-,38+,39-,40+,41-,42+,43-,48?,49+,50+/m1/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C(F)(F)F)CO)OCC3=CC=CC=C3[N+](=O)[O-]
InChI: InChI=1S/C17H16F3N3O7/c18-17(19,20)10-6-22(16(26)21-15(10)25)14-5-12(13(7-24)30-14)29-8-9-3-1-2-4-11(9)23(27)28/h1-4,6,12-14,24H,5,7-8H2,(H,21,25,26)/t12-,13+,14+/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C)OCC3=CC4=C(C=CC=C4OC)C=C3)COC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C38H47NO18/c1-18(40)39-31-34(53-23(6)45)32(51-21(4)43)29(16-48-19(2)41)55-37(31)57-35-33(52-22(5)44)30(17-49-20(3)42)56-38(36(35)54-24(7)46)50-15-25-12-13-26-10-9-11-28(47-8)27(26)14-25/h9-14,29-38H,15-17H2,1-8H3,(H,39,40)/t29-,30-,31-,32-,33-,34-,35+,36-,37+,38-/m1/s1
SMILES: C1CCC(C1)NC(=S)OC[C@@H]2[C@H]([C@H](C(O2)N3C=NC4=C(N=CN=C43)N[C@@H]5CCOC5)O)O
InChI: InChI=1S/C20H28N6O5S/c27-15-13(8-30-20(32)25-11-3-1-2-4-11)31-19(16(15)28)26-10-23-14-17(21-9-22-18(14)26)24-12-5-6-29-7-12/h9-13,15-16,19,27-28H,1-8H2,(H,25,32)(H,21,22,24)/t12-,13-,15-,16-,19?/m1/s1
SMILES: C[C@H]1[C@H](CC[C@@H](O1)OC2(CCC3(CC2)OCC(CO3)(C)C)C)O[C@H]4CC[C@@H]([C@@H](O4)C)O[C@H]5C=CC(=O)[C@@H](O5)C
InChI: InChI=1S/C30H48O9/c1-19-22(31)7-10-25(34-19)37-23-8-11-26(35-20(23)2)38-24-9-12-27(36-21(24)3)39-29(6)13-15-30(16-14-29)32-17-28(4,5)18-33-30/h7,10,19-21,23-27H,8-9,11-18H2,1-6H3/t19-,20-,21-,23-,24-,25-,26-,27-/m0/s1
SMILES: CC1=CC=CC=C1[C@H]2[C@@H]3[C@H](C[C@]4(C3CC(=O)[C@@]2(C4)C)C)C(C)C
InChI: InChI=1S/C22H30O/c1-13(2)16-11-21(4)12-22(5)18(23)10-17(21)19(16)20(22)15-9-7-6-8-14(15)3/h6-9,13,16-17,19-20H,10-12H2,1-5H3/t16-,17?,19-,20+,21-,22+/m1/s1
SMILES: CCCN[C@@H]1CCN(C2=C([C@H]1O)C=CC(=C2)OC)S(=O)(=O)C3=CC=C(C=C3)C
InChI: InChI=1S/C21H28N2O4S/c1-4-12-22-19-11-13-23(28(25,26)17-8-5-15(2)6-9-17)20-14-16(27-3)7-10-18(20)21(19)24/h5-10,14,19,21-22,24H,4,11-13H2,1-3H3/t19-,21-/m1/s1
SMILES: C1CC[C@H]2CN(CC[C@H]2C1)C(=O)C3=CC(=C(C=C3)Br)[N+](=O)[O-]
InChI: InChI=1S/C16H19BrN2O3/c17-14-6-5-12(9-15(14)19(21)22)16(20)18-8-7-11-3-1-2-4-13(11)10-18/h5-6,9,11,13H,1-4,7-8,10H2/t11-,13+/m1/s1
SMILES: C[C@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45.Cl
InChI: InChI=1S/C21H24N2O3.ClH/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2;/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3;1H/t12-,15-,16+,19-;/m0./s1
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)N=[N+]=[N-])Br)OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C27H28BrN3O4/c28-24-26(34-18-22-14-8-3-9-15-22)25(33-17-21-12-6-2-7-13-21)23(35-27(24)30-31-29)19-32-16-20-10-4-1-5-11-20/h1-15,23-27H,16-19H2/t23-,24+,25+,26-,27+/m1/s1
SMILES: CC(=O)OC1C[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CCC(=O)[C@@H]2C(O1)OC(=O)C)CC[C@@H]4OC(C)(C)C)C)C
InChI: InChI=1S/C27H42O7/c1-15(28)31-22-14-27(7)19-12-13-26(6)18(9-11-21(26)34-25(3,4)5)17(19)8-10-20(30)23(27)24(33-22)32-16(2)29/h17-19,21-24H,8-14H2,1-7H3/t17-,18-,19-,21-,22?,23+,24?,26-,27+/m0/s1
SMILES: CC1=CC(OC2=C1C=CC(=C2)O)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)CO)O)O)O
InChI: InChI=1S/C16H20O8/c1-7-4-12(22-10-5-8(18)2-3-9(7)10)24-16-15(21)14(20)13(19)11(6-17)23-16/h2-5,11-21H,6H2,1H3/t11-,12?,13+,14+,15-,16+/m0/s1
SMILES: COCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)O
InChI: InChI=1S/C32H34N2O8/c1-38-19-21-18-34(31(37)33-30(21)36)29-17-27(35)28(42-29)20-41-32(22-7-5-4-6-8-22,23-9-13-25(39-2)14-10-23)24-11-15-26(40-3)16-12-24/h4-16,18,27-29,35H,17,19-20H2,1-3H3,(H,33,36,37)/t27-,28+,29+/m0/s1
SMILES: COC1=C(C=C(C=C1)C[NH+]2CC[NH+](CC2)C[C@H]3C[C@H]4C[C@@H]3C=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C27H34N2O2/c1-30-26-10-8-23(17-27(26)31-20-21-5-3-2-4-6-21)18-28-11-13-29(14-12-28)19-25-16-22-7-9-24(25)15-22/h2-10,17,22,24-25H,11-16,18-20H2,1H3/p+2/t22-,24+,25-/m1/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@H]1[C@@H]2COC(=O)[C@@H]2[C@@H]1Br
InChI: InChI=1S/C12H21BrO3Si/c1-12(2,3)17(4,5)16-10-7-6-15-11(14)8(7)9(10)13/h7-10H,6H2,1-5H3/t7-,8+,9+,10+/m1/s1
SMILES: CC1=C(C(=CC=C1)C)NC(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O
InChI: InChI=1S/C22H26N2O5/c1-11-5-4-6-12(2)19(11)23-16(25)10-29-22(28)13(3)24-20(26)17-14-7-8-15(9-14)18(17)21(24)27/h4-6,13-15,17-18H,7-10H2,1-3H3,(H,23,25)/t13-,14-,15+,17-,18+/m0/s1
SMILES: CCCCC([C@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O)O)(F)F
InChI: InChI=1S/C20H30F2O5/c1-2-3-12-20(21,22)18(25)11-10-15-14(16(23)13-17(15)24)8-6-4-5-7-9-19(26)27/h4,6,10-11,14-15,17-18,24-25H,2-3,5,7-9,12-13H2,1H3,(H,26,27)/b6-4-,11-10+/t14-,15-,17-,18+/m1/s1
SMILES: C[C@@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC3=C(C=C(C=C3)F)Cl
InChI: InChI=1S/C16H18ClFN2O2/c1-10-4-2-3-7-16(10)14(21)20(15(22)19-16)9-11-5-6-12(18)8-13(11)17/h5-6,8,10H,2-4,7,9H2,1H3,(H,19,22)/t10-,16+/m1/s1
SMILES: CC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC3=NC=CC(=N3)C4=CC=C(C=C4)N(C)C
InChI: InChI=1S/C20H25N5O3/c1-12(26)22-16-10-27-19-17(11-28-18(16)19)24-20-21-9-8-15(23-20)13-4-6-14(7-5-13)25(2)3/h4-9,16-19H,10-11H2,1-3H3,(H,22,26)(H,21,23,24)/t16-,17-,18+,19+/m0/s1
SMILES: CC[C@@]1(C(=O)N(C(=O)N1)CC(=O)N[C@H]2CCCC[C@@H]2C)C3=CC=C(C=C3)OC
InChI: InChI=1S/C21H29N3O4/c1-4-21(15-9-11-16(28-3)12-10-15)19(26)24(20(27)23-21)13-18(25)22-17-8-6-5-7-14(17)2/h9-12,14,17H,4-8,13H2,1-3H3,(H,22,25)(H,23,27)/t14-,17-,21-/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@]2(C)O)O)CC[C@@H]4[C@@]3(CC5=C([C@@H]4O)NN=C5)C
InChI: InChI=1S/C21H32N2O3/c1-19-9-11-10-22-23-17(11)18(25)14(19)5-4-12-13(19)6-7-20(2)15(12)8-16(24)21(20,3)26/h10,12-16,18,24-26H,4-9H2,1-3H3,(H,22,23)/t12-,13+,14+,15+,16+,18-,19-,20+,21+/m1/s1
SMILES: CC(=O)OCC(=O)[C@@]1(CC[C@@]2([C@@H]3CC[C@]4([C@@H]([C@@H]3C(=O)C[C@H]2C1)CCC4=O)C)C)OC(=O)C
InChI: InChI=1S/C25H34O7/c1-14(26)31-13-21(30)25(32-15(2)27)10-9-23(3)16(12-25)11-19(28)22-17-5-6-20(29)24(17,4)8-7-18(22)23/h16-18,22H,5-13H2,1-4H3/t16-,17+,18+,22-,23-,24-,25-/m0/s1
SMILES: CN1C(=O)[C@]2(CC3=C(N=C4C=CC=CN4C3=O)N5[C@@H]2CCCCC5)C(=O)NC1=O
InChI: InChI=1S/C20H21N5O4/c1-23-18(28)20(17(27)22-19(23)29)11-12-15(24-9-5-2-3-7-13(20)24)21-14-8-4-6-10-25(14)16(12)26/h4,6,8,10,13H,2-3,5,7,9,11H2,1H3,(H,22,27,29)/t13-,20+/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI: InChI=1S/C14H23NO15S/c1-3(17)15-5-10(9(30-31(24,25)26)4(2-16)27-13(5)23)28-14-8(20)6(18)7(19)11(29-14)12(21)22/h4-11,13-14,16,18-20,23H,2H2,1H3,(H,15,17)(H,21,22)(H,24,25,26)/t4-,5-,6+,7+,8-,9-,10-,11+,13?,14-/m1/s1
SMILES: CC1=CC(=NN1C(C)(C)C)C2O[C@@H]3C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@@]6([C@H]5[C@H](C[C@@]4([C@@]3(O2)C(=O)CO)C)O)C
InChI: InChI=1S/C30H40N2O6/c1-16-11-21(31-32(16)27(2,3)4)26-37-24-13-20-19-8-7-17-12-18(34)9-10-28(17,5)25(19)22(35)14-29(20,6)30(24,38-26)23(36)15-33/h9-12,19-20,22,24-26,33,35H,7-8,13-15H2,1-6H3/t19-,20-,22-,24+,25+,26?,28-,29-,30+/m0/s1
SMILES: CC1=C[C@H]2[C@@H](CC3=C(NC4=CC=CC2=C34)SC(C)C)N(C1)C
InChI: InChI=1S/C19H24N2S/c1-11(2)22-19-15-9-17-14(8-12(3)10-21(17)4)13-6-5-7-16(20-19)18(13)15/h5-8,11,14,17,20H,9-10H2,1-4H3/t14-,17-/m1/s1
SMILES: COC(=O)[C@H]1[C@@H](C2([C@H]3N1C4=CC=CC=C4C=C3)C(=O)C5=CC=CC=C5C2=O)C6=CC=C(C=C6)C(F)(F)F
InChI: InChI=1S/C29H20F3NO4/c1-37-27(36)24-23(17-10-13-18(14-11-17)29(30,31)32)28(25(34)19-7-3-4-8-20(19)26(28)35)22-15-12-16-6-2-5-9-21(16)33(22)24/h2-15,22-24H,1H3/t22-,23-,24+/m0/s1
SMILES: CCCCCCC[C@@H]1C[C@@H]2CC[C@@H]3[N+]2=C(N1)N[C@@H]([C@@H]3C(=O)O[C@H](C)CCCCCCC[C@@H]4C[C@@H]5CC[C@H]6[N+]5=C(N4)N[C@H](C6)C)C.C(=O)(C(F)(F)F)[O-].C(=O)(C(F)(F)F)[O-]
InChI: InChI=1S/C37H64N6O2.2C2HF3O2/c1-5-6-7-9-13-16-29-24-32-20-21-33-34(27(4)39-37(41-29)43(32)33)35(44)45-26(3)15-12-10-8-11-14-17-28-23-31-19-18-30-22-25(2)38-36(40-28)42(30)31;2*3-2(4,5)1(6)7/h25-34H,5-24H2,1-4H3,(H2,38,39,40,41);2*(H,6,7)/t25-,26+,27+,28+,29+,30+,31-,32-,33-,34-;;/m0../s1
SMILES: CC[C@@]1([C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](C2=CC(=C(C=C2)O)O1)O)NC)C(C)C)C(=O)NCCO)C
InChI: InChI=1S/C23H36N4O7/c1-6-23(4)19(22(33)25-9-10-28)27-20(31)16(12(2)3)26-21(32)17(24-5)18(30)13-7-8-14(29)15(11-13)34-23/h7-8,11-12,16-19,24,28-30H,6,9-10H2,1-5H3,(H,25,33)(H,26,32)(H,27,31)/t16-,17-,18+,19+,23+/m0/s1
SMILES: C([C@@H]1C([C@@H]([C@@H]([C@H](O1)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
InChI: InChI=1S/C6H12O21S5/c7-28(8,9)22-1-2-3(24-29(10,11)12)4(25-30(13,14)15)5(26-31(16,17)18)6(23-2)27-32(19,20)21/h2-6H,1H2,(H,7,8,9)(H,10,11,12)(H,13,14,15)(H,16,17,18)(H,19,20,21)/t2-,3?,4+,5+,6-/m1/s1
SMILES: C[C@H]1CC(=O)O[C@H](C2=NO[C@H](C2)C(=O)O[C@H]([C@@H](/C=C/C(=O)O1)OCOCCOC)C)C
InChI: InChI=1S/C20H29NO10/c1-12-9-19(23)29-13(2)15-10-17(31-21-15)20(24)30-14(3)16(5-6-18(22)28-12)27-11-26-8-7-25-4/h5-6,12-14,16-17H,7-11H2,1-4H3/b6-5+/t12-,13-,14-,16+,17+/m0/s1
SMILES: COC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H](CO2)OC(=O)CCl)O)O
InChI: InChI=1S/C14H17ClO7/c1-19-8-2-4-9(5-3-8)21-14-13(18)12(17)10(7-20-14)22-11(16)6-15/h2-5,10,12-14,17-18H,6-7H2,1H3/t10-,12+,13-,14+/m1/s1
SMILES: CC1=CC=C(C=C1)[C@@]2(C[C@H](C[C@]2(C)CO)O[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C21H36O2Si/c1-16-9-11-17(12-10-16)21(6)14-18(13-20(21,5)15-22)23-24(7,8)19(2,3)4/h9-12,18,22H,13-15H2,1-8H3/t18-,20+,21-/m0/s1
SMILES: CCS[C@]1([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OC(=O)C4=CC=CC=C4)COCC5=CC=CC=C5
InChI: InChI=1S/C36H38O6S/c1-2-43-36(27-39-24-29-17-9-4-10-18-29)34(41-35(37)31-21-13-6-14-22-31)33(40-25-30-19-11-5-12-20-30)32(42-36)26-38-23-28-15-7-3-8-16-28/h3-22,32-34H,2,23-27H2,1H3/t32-,33-,34+,36+/m1/s1
SMILES: CCCCCCCCN(CCCCCCCC)C[C@H]1[C@H]([C@H](O[C@H](O1)C2=CC(=CC=C2)NC(=O)C3=C(C(=C(C(=C3F)F)F)F)F)C4=CC=C(C=C4)CO)C
InChI: InChI=1S/C42H55F5N2O4/c1-4-6-8-10-12-14-23-49(24-15-13-11-9-7-5-2)26-33-28(3)40(30-21-19-29(27-50)20-22-30)53-42(52-33)31-17-16-18-32(25-31)48-41(51)34-35(43)37(45)39(47)38(46)36(34)44/h16-22,25,28,33,40,42,50H,4-15,23-24,26-27H2,1-3H3,(H,48,51)/t28-,33+,40+,42+/m1/s1
SMILES: CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)N3C=NC(=C3C#C)C#N)CO)C
InChI: InChI=1S/C14H15N3O4/c1-4-9-8(5-15)16-7-17(9)13-12-11(10(6-18)19-13)20-14(2,3)21-12/h1,7,10-13,18H,6H2,2-3H3/t10-,11-,12-,13-/m1/s1
SMILES: C[C@@H]1C[C@H]1C2=CC=C(O2)/C=C(\C#N)/C(=O)C3=C(N(C(=O)N(C3=O)C)C)N
InChI: InChI=1S/C18H18N4O4/c1-9-6-12(9)13-5-4-11(26-13)7-10(8-19)15(23)14-16(20)21(2)18(25)22(3)17(14)24/h4-5,7,9,12H,6,20H2,1-3H3/b10-7+/t9-,12-/m1/s1
SMILES: CCCCCC(=O)O[C@H]1C[C@@H](O[C@@H]1COP2(=O)OCC3=CC=CC(=C3O2)C)N4C=C(C(=O)NC4=O)/C=C/Br
InChI: InChI=1S/C25H30BrN2O9P/c1-3-4-5-9-22(29)36-19-12-21(28-13-17(10-11-26)24(30)27-25(28)31)35-20(19)15-34-38(32)33-14-18-8-6-7-16(2)23(18)37-38/h6-8,10-11,13,19-21H,3-5,9,12,14-15H2,1-2H3,(H,27,30,31)/b11-10+/t19-,20+,21+,38?/m0/s1
SMILES: CC([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)C(=O)Cl
InChI: InChI=1S/C24H35ClO3/c1-14(22(25)27)19-7-8-20-18-6-5-16-13-17(28-15(2)26)9-11-23(16,3)21(18)10-12-24(19,20)4/h5,14,17-21H,6-13H2,1-4H3/t14?,17-,18-,19+,20-,21-,23-,24+/m0/s1
SMILES: C[C@]12CC=C3[C@H]([C@@H]1CC[C@]2(CCC(=O)O)O)CCC4=CC(=O)CC[C@@]43C#C
InChI: InChI=1S/C23H28O4/c1-3-22-11-6-16(24)14-15(22)4-5-17-18-8-12-23(27,13-9-20(25)26)21(18,2)10-7-19(17)22/h1,7,14,17-18,27H,4-6,8-13H2,2H3,(H,25,26)/t17-,18-,21-,22-,23+/m0/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N(C2=O)CC3=CC=C(C=C3)OC)[C@@]4([NH2+]1)C5=CC=CC=C5NC4=O
InChI: InChI=1S/C22H21N3O4/c1-12-17-18(22(24-12)15-5-3-4-6-16(15)23-21(22)28)20(27)25(19(17)26)11-13-7-9-14(29-2)10-8-13/h3-10,12,17-18,24H,11H2,1-2H3,(H,23,28)/p+1/t12-,17-,18-,22+/m1/s1
SMILES: C1CC[C@@]2([C@H](C1)[C@@H](C3=CC=CC=C3O2)N=CC4=CC=CC=C4O)N=CC5=CC=CC=C5O
InChI: InChI=1S/C27H26N2O3/c30-23-13-4-1-9-19(23)17-28-26-21-11-3-6-15-25(21)32-27(16-8-7-12-22(26)27)29-18-20-10-2-5-14-24(20)31/h1-6,9-11,13-15,17-18,22,26,30-31H,7-8,12,16H2/t22-,26-,27-/m1/s1
SMILES: C[C@@H]1CC[C@@H]2[C@H]1CC(=O)[C@H]3[C@H](CC2=C)OC([C@@H]3C=O)(C)C
InChI: InChI=1S/C18H26O3/c1-10-5-6-12-11(2)7-16-17(15(20)8-13(10)12)14(9-19)18(3,4)21-16/h9-10,12-14,16-17H,2,5-8H2,1,3-4H3/t10-,12+,13+,14-,16+,17+/m1/s1
SMILES: CC(C)(C)C1=CC=C(C=C1)[C@H]2[C@H](C(=C)NC(=O)N2)C(=O)NC3=CC=CC=C3
InChI: InChI=1S/C22H25N3O2/c1-14-18(20(26)24-17-8-6-5-7-9-17)19(25-21(27)23-14)15-10-12-16(13-11-15)22(2,3)4/h5-13,18-19H,1H2,2-4H3,(H,24,26)(H2,23,25,27)/t18-,19-/m0/s1
SMILES: C[C@]12CC[C@H](C[C@H]1[C@@H](C[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O[Si](C)(C)C5=CC=CC=C5)O
InChI: InChI=1S/C27H40O3Si/c1-26-14-12-18(28)16-23(26)24(30-31(3,4)19-8-6-5-7-9-19)17-20-21-10-11-25(29)27(21,2)15-13-22(20)26/h5-9,18,20-24,28H,10-17H2,1-4H3/t18-,20+,21+,22+,23+,24-,26-,27+/m1/s1
SMILES: CCCC[C@@]1([C@@H]([C@@H]2[C@@H](O2)C(=O)O1)N3[C@@H]([C@@H](OC3=O)C4=CC=CC=C4)C5=CC=CC=C5)OC
InChI: InChI=1S/C25H27NO6/c1-3-4-15-25(29-2)22(20-21(30-20)23(27)32-25)26-18(16-11-7-5-8-12-16)19(31-24(26)28)17-13-9-6-10-14-17/h5-14,18-22H,3-4,15H2,1-2H3/t18-,19+,20+,21-,22-,25-/m1/s1
SMILES: C[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1([C@@H](CC3=O)O)O)C)OC(=O)C2=C
InChI: InChI=1S/C15H20O5/c1-7-4-5-9-8(2)13(18)20-12(9)14(3)10(16)6-11(17)15(7,14)19/h7,9,11-12,17,19H,2,4-6H2,1,3H3/t7-,9-,11+,12+,14-,15-/m0/s1
SMILES: CC/C=C\C/C=C\C[C@H]1[C@@H](O1)[C@H](/C=C\C/C=C\CCCC(=O)OC)O
InChI: InChI=1S/C21H32O4/c1-3-4-5-6-10-13-16-19-21(25-19)18(22)15-12-9-7-8-11-14-17-20(23)24-2/h4-5,7-8,10,12-13,15,18-19,21-22H,3,6,9,11,14,16-17H2,1-2H3/b5-4-,8-7-,13-10-,15-12-/t18-,19-,21-/m0/s1
SMILES: CCCC[Sn](CCCC)(CCCC)[C@@H](CC)N1[C@@H]([C@@H](N(C1=O)C)C)C2=CC=CC=C2
InChI: InChI=1S/C14H19N2O.3C4H9.Sn/c1-4-10-16-13(11(2)15(3)14(16)17)12-8-6-5-7-9-12;3*1-3-4-2;/h5-11,13H,4H2,1-3H3;3*1,3-4H2,2H3;/t11-,13-;;;;/m0..../s1
SMILES: CC1(O[C@@H]2[C@H](O1)[C@@H](O[C@@H]3[C@@H]2OC(O3)(C)C)C(=O)NC4=CC=CC(=C4)C(F)(F)F)C
InChI: InChI=1S/C19H22F3NO6/c1-17(2)26-11-12(27-17)14-16(29-18(3,4)28-14)25-13(11)15(24)23-10-7-5-6-9(8-10)19(20,21)22/h5-8,11-14,16H,1-4H3,(H,23,24)/t11-,12+,13+,14+,16-/m0/s1
SMILES: C[C@]1(CCCC[C@@H]1C2=CN(C=N2)C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)[N+](=O)[O-]
InChI: InChI=1S/C29H29N3O2/c1-28(32(33)34)20-12-11-19-26(28)27-21-31(22-30-27)29(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25/h2-10,13-18,21-22,26H,11-12,19-20H2,1H3/t26-,28-/m1/s1
SMILES: C1=CSC(=C1)[C@H]2[C@@H](SC(=C2C#N)N)C(=O)C3=CC=C(C=C3)F
InChI: InChI=1S/C16H11FN2OS2/c17-10-5-3-9(4-6-10)14(20)15-13(12-2-1-7-21-12)11(8-18)16(19)22-15/h1-7,13,15H,19H2/t13-,15+/m0/s1
SMILES: C1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)CO)O)O)O
InChI: InChI=1S/C21H20O8/c22-9-16-18(24)19(25)20(26)21(29-16)28-12-6-7-13-15(8-12)27-10-14(17(13)23)11-4-2-1-3-5-11/h1-8,10,16,18-22,24-26H,9H2/t16-,18+,19-,20+,21+/m1/s1
SMILES: CC1([C@@H]2CC[C@]1([C@H](C2)NC(=O)NC3CN4CCC3CC4)CS(=O)(=O)N5CCC6(CCC7=CC=CC=C76)CC5)C
InChI: InChI=1S/C31H46N4O3S/c1-29(2)24-8-12-31(29,27(19-24)33-28(36)32-26-20-34-15-9-23(26)10-16-34)21-39(37,38)35-17-13-30(14-18-35)11-7-22-5-3-4-6-25(22)30/h3-6,23-24,26-27H,7-21H2,1-2H3,(H2,32,33,36)/t24-,26?,27+,31-/m1/s1
SMILES: C[C@@H]1CCC=C2[C@@]1([C@H]([C@H]3[C@@H](C2)OC(=O)[C@H]3CNCCCOC)O)C
InChI: InChI=1S/C19H31NO4/c1-12-6-4-7-13-10-15-16(17(21)19(12,13)2)14(18(22)24-15)11-20-8-5-9-23-3/h7,12,14-17,20-21H,4-6,8-11H2,1-3H3/t12-,14+,15-,16-,17+,19-/m1/s1
SMILES: C[C@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)O[C@@H](C)C(=O)NC3=CC=CC(=C3)C
InChI: InChI=1S/C21H27N3O5/c1-13-7-6-9-16(11-13)22-18(26)15(3)29-17(25)12-24-19(27)21(23-20(24)28)10-5-4-8-14(21)2/h6-7,9,11,14-15H,4-5,8,10,12H2,1-3H3,(H,22,26)(H,23,28)/t14-,15-,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)NC(=O)C)CSC4=CC=CC=N4
InChI: InChI=1S/C26H28N2O4S/c1-17-23(16-33-24-5-3-4-14-27-24)31-26(21-10-12-22(13-11-21)28-18(2)30)32-25(17)20-8-6-19(15-29)7-9-20/h3-14,17,23,25-26,29H,15-16H2,1-2H3,(H,28,30)/t17-,23+,25+,26+/m1/s1
SMILES: CN(CCC1=CC(=C(C=C1)OC)OC)CCN2C3=CC=CC=C3S[C@@H]([C@@H](C2=O)O)C4=CC=C(C=C4)OC
InChI: InChI=1S/C29H34N2O5S/c1-30(16-15-20-9-14-24(35-3)25(19-20)36-4)17-18-31-23-7-5-6-8-26(23)37-28(27(32)29(31)33)21-10-12-22(34-2)13-11-21/h5-14,19,27-28,32H,15-18H2,1-4H3/t27-,28+/m0/s1
SMILES: C[C@H]1C[C@@H]1C2=CC=C(O2)CCC(=O)NC3=C(N(N(C3=O)C4=CC=CC=C4)C)C
InChI: InChI=1S/C22H25N3O3/c1-14-13-18(14)19-11-9-17(28-19)10-12-20(26)23-21-15(2)24(3)25(22(21)27)16-7-5-4-6-8-16/h4-9,11,14,18H,10,12-13H2,1-3H3,(H,23,26)/t14-,18-/m0/s1
SMILES: C[C@@H]1CCC[C@H]([C@H]1C)NC(=O)CSC2=NC3=C(O2)C=C(C=C3)Cl
InChI: InChI=1S/C17H21ClN2O2S/c1-10-4-3-5-13(11(10)2)19-16(21)9-23-17-20-14-7-6-12(18)8-15(14)22-17/h6-8,10-11,13H,3-5,9H2,1-2H3,(H,19,21)/t10-,11+,13-/m1/s1
SMILES: C1CC1CCC[C@@H](/C=C/[C@H]2[C@@H](CC(=O)[C@@H]2SCCCSCC(=O)O)O)O
InChI: InChI=1S/C19H30O5S2/c20-14(4-1-3-13-5-6-13)7-8-15-16(21)11-17(22)19(15)26-10-2-9-25-12-18(23)24/h7-8,13-16,19-21H,1-6,9-12H2,(H,23,24)/b8-7+/t14-,15-,16+,19+/m0/s1
SMILES: CC(C)CON=C1C[C@H]([C@H]([C@H]2[C@@H]1CC[C@@H]3[C@H]2C(=O)N(C3=O)CC4=CC5=C(C=C4)OCO5)O)O
InChI: InChI=1S/C24H30N2O7/c1-12(2)10-33-25-16-8-17(27)22(28)20-14(16)4-5-15-21(20)24(30)26(23(15)29)9-13-3-6-18-19(7-13)32-11-31-18/h3,6-7,12,14-15,17,20-22,27-28H,4-5,8-11H2,1-2H3/t14-,15-,17-,20+,21-,22-/m1/s1
SMILES: C1=CC=C(C=C1)C[C@H]2[C@H](OC(=O)N2)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI: InChI=1S/C18H14F13NO2/c19-13(20,14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31)7-6-11-10(32-12(33)34-11)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,32,33)/t10-,11+/m0/s1
SMILES: CC(C)(C)C(=O)[C@H]1[C@@H](C([C@H]2N1C3=CC=CC=C3C=C2)(C#N)C#N)C4=CC(=CC(=C4)OC)OC
InChI: InChI=1S/C27H27N3O3/c1-26(2,3)25(31)24-23(18-12-19(32-4)14-20(13-18)33-5)27(15-28,16-29)22-11-10-17-8-6-7-9-21(17)30(22)24/h6-14,22-24H,1-5H3/t22-,23-,24+/m0/s1
SMILES: CC[C@H]1CN2CC[C@]3([C@@H]2C[C@@H]1CC(=O)OC)C4=CC=CC=C4NC3=O
InChI: InChI=1S/C20H26N2O3/c1-3-13-12-22-9-8-20(17(22)10-14(13)11-18(23)25-2)15-6-4-5-7-16(15)21-19(20)24/h4-7,13-14,17H,3,8-12H2,1-2H3,(H,21,24)/t13-,14+,17-,20+/m0/s1
SMILES: COC(=O)C1=C([C@]2([C@H](CN([C@]2(C1=O)C(=O)OC)CC=C)CO)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C27H27NO6/c1-4-15-28-16-20(17-29)26(19-13-9-6-10-14-19)22(18-11-7-5-8-12-18)21(24(31)33-2)23(30)27(26,28)25(32)34-3/h4-14,20,29H,1,15-17H2,2-3H3/t20-,26-,27-/m1/s1
SMILES: CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)CC[C@@H]6O)C)O5)C)O)CO
InChI: InChI=1S/C28H40O7/c1-14-11-20(34-24(32)17(14)13-29)15(2)27(33)10-8-18-16-12-23-28(35-23)22(31)6-5-21(30)26(28,4)19(16)7-9-25(18,27)3/h15-16,18-20,22-23,29,31,33H,5-13H2,1-4H3/t15-,16+,18+,19+,20-,22+,23-,25+,26+,27+,28-/m1/s1
SMILES: C[C@@H]1[C@@H](C(=O)O[C@@]12CCC(=CC2)C)[Se]C3=CC=CC=C3
InChI: InChI=1S/C17H20O2Se/c1-12-8-10-17(11-9-12)13(2)15(16(18)19-17)20-14-6-4-3-5-7-14/h3-8,13,15H,9-11H2,1-2H3/t13-,15+,17+/m1/s1
SMILES: COC1=C(C=C(C=C1)OC2=CC3=C(C=C2)O[C@@]4([C@H](CC(=NOC5CCCCO5)C6=C[C@@H]([C@H]([C@H]3[C@@H]64)CCCCO)CCCCO)N(CCOCCO)C(=O)OCCCl)OCC=C)C=O
InChI: InChI=1S/C47H63ClN2O13/c1-3-22-60-47-42(50(18-25-57-26-21-53)46(55)59-24-17-48)30-39(49-63-43-12-6-9-23-58-43)37-28-32(10-4-7-19-51)36(11-5-8-20-52)44(45(37)47)38-29-35(14-16-41(38)62-47)61-34-13-15-40(56-2)33(27-34)31-54/h3,13-16,27-29,31-32,36,42-45,51-53H,1,4-12,17-26,30H2,2H3/t32-,36+,42-,43?,44+,45+,47+/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)C2=C(C=C(C=C2OC)OC)OC)N3C(=O)COCC3=O)OC(=O)C)OC(=O)C
InChI: InChI=1S/C25H31NO13/c1-12(27)36-9-18-23(37-13(2)28)25(38-14(3)29)22(26-19(30)10-35-11-20(26)31)24(39-18)21-16(33-5)7-15(32-4)8-17(21)34-6/h7-8,18,22-25H,9-11H2,1-6H3/t18-,22+,23-,24+,25-/m1/s1
SMILES: COC1=CC=C(C=C1)N2C(=O)[C@@H]3[C@H](C2=O)NN=C3C(=O)OCC4=CC=CC=C4
InChI: InChI=1S/C20H17N3O5/c1-27-14-9-7-13(8-10-14)23-18(24)15-16(19(23)25)21-22-17(15)20(26)28-11-12-5-3-2-4-6-12/h2-10,15-16,21H,11H2,1H3/t15-,16-/m1/s1
SMILES: COCC1=CC=CC(=C1)C[C@@H](/C=C/[C@H]2[C@@H](CC(=O)[C@@H]2CCSCCCC(=O)OCC(=O)C3=CC=CC=C3)O)O
InChI: InChI=1S/C31H38O7S/c1-37-20-23-8-5-7-22(17-23)18-25(32)12-13-26-27(29(34)19-28(26)33)14-16-39-15-6-11-31(36)38-21-30(35)24-9-3-2-4-10-24/h2-5,7-10,12-13,17,25-28,32-33H,6,11,14-16,18-21H2,1H3/b13-12+/t25-,26-,27-,28-/m1/s1