EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@@H](C(=O)OC(C)(C)C)N1[C@@H]([C@@H](C1=O)N=[N+]=[N-])C2=CC=CC=C2
InChI: InChI=1S/C16H20N4O3/c1-10(15(22)23-16(2,3)4)20-13(11-8-6-5-7-9-11)12(14(20)21)18-19-17/h5-10,12-13H,1-4H3/t10-,12-,13+/m0/s1
SMILES: COC(=O)[C@@H]1[C@@H]2CC[C@H]([C@@H]1C(=O)OC)N(C2)C(=O)OC
InChI: InChI=1S/C13H19NO6/c1-18-11(15)9-7-4-5-8(10(9)12(16)19-2)14(6-7)13(17)20-3/h7-10H,4-6H2,1-3H3/t7-,8-,9-,10+/m1/s1
SMILES: C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2=CC=C(C=C2)/C=C/C(=O)NCCCNCCCCN)N=C(N)N)O)NC(=O)N[C@@H]3[C@@H]([C@H]([C@@H](CO3)O[C@H]4[C@@H]([C@@H]5[C@@H](CO4)OC(=O)N5)NC(=O)N)O)NC(=O)N
InChI: InChI=1S/C37H59N13O13/c1-17-23(29(53)27(45-33(39)40)32(60-17)61-19-8-5-18(6-9-19)7-10-22(51)44-14-4-13-43-12-3-2-11-38)48-36(56)50-30-26(47-35(42)55)28(52)21(16-58-30)62-31-25(46-34(41)54)24-20(15-59-31)63-37(57)49-24/h5-10,17,20-21,23-32,43,52-53H,2-4,11-16,38H2,1H3,(H,44,51)(H,49,57)(H4,39,40,45)(H3,41,46,54)(H3,42,47,55)(H2,48,50,56)/b10-7+/t17-,20-,21-,23-,24+,25-,26-,27-,28+,29+,30+,31+,32-/m1/s1
SMILES: CC(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@@H]4CCCC[C@@]4([C@H]3CC[C@@]2(C1)C)C
InChI: InChI=1S/C21H34O2/c1-14(22)23-16-12-19-17-8-7-15-6-4-5-10-21(15,3)18(17)9-11-20(19,2)13-16/h15-19H,4-13H2,1-3H3/t15-,16-,17+,18-,19-,20+,21-/m0/s1
SMILES: C[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2[C@@H](CC4=C3C=CC(=C4)O)CCCCCN(C)CCCCCC(C(C(F)(F)F)(F)F)(F)F)F)C)O
InChI: InChI=1S/C33H47F8NO2/c1-29-20-26(34)28-24-12-11-23(43)19-22(24)18-21(27(28)25(29)13-15-30(29,2)44)10-6-4-8-16-42(3)17-9-5-7-14-31(35,36)32(37,38)33(39,40)41/h11-12,19,21,25-28,43-44H,4-10,13-18,20H2,1-3H3/t21-,25+,26+,27+,28+,29+,30+/m1/s1
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@H](CO)O)[C@H]([C@@H](CO)O)O)O)O)O)O
InChI: InChI=1S/C12H24O11/c13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h4-21H,1-3H2/t4-,5+,6-,7+,8+,9+,10-,11-,12+/m1/s1
SMILES: C[C@H]1CCC2=C([C@]1(C)CC3=C(C=CC(=C3)OS(=O)(=O)O)OS(=O)(=O)O)CCCC2(C)CC/C=C(\C)/CC[C@@H]([C@@](C)(CCC=C(C)C)O)O
InChI: InChI=1S/C36H56O10S2/c1-25(2)11-8-22-36(7,38)33(37)19-14-26(3)12-9-20-34(5)21-10-13-31-30(34)17-15-27(4)35(31,6)24-28-23-29(45-47(39,40)41)16-18-32(28)46-48(42,43)44/h11-12,16,18,23,27,33,37-38H,8-10,13-15,17,19-22,24H2,1-7H3,(H,39,40,41)(H,42,43,44)/b26-12+/t27-,33-,34?,35+,36+/m0/s1
SMILES: C1CSC2(CCN3[C@]24[C@@H]([C@H](NC3=S)COCC5=CC=CC=C5)NC(=O)N4)SC1
InChI: InChI=1S/C19H24N4O2S3/c24-16-21-15-14(12-25-11-13-5-2-1-3-6-13)20-17(26)23-8-7-18(19(15,23)22-16)27-9-4-10-28-18/h1-3,5-6,14-15H,4,7-12H2,(H,20,26)(H2,21,22,24)/t14-,15-,19-/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OP(=O)(OCC2=CC=CC=C2)OCC3=CC=CC=C3)NC(=O)C(F)(F)F)OC(=O)C)OC(=O)C
InChI: InChI=1S/C28H31F3NO12P/c1-17(33)38-16-22-24(41-18(2)34)25(42-19(3)35)23(32-27(36)28(29,30)31)26(43-22)44-45(37,39-14-20-10-6-4-7-11-20)40-15-21-12-8-5-9-13-21/h4-13,22-26H,14-16H2,1-3H3,(H,32,36)/t22-,23-,24-,25-,26+/m1/s1
SMILES: CC(=O)OC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CCC4=O)C
InChI: InChI=1S/C20H24O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4,6,11,16-18H,3,5,7-10H2,1-2H3/t16-,17-,18+,20+/m1/s1
SMILES: CC(=O)C1=CC=C(C=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@@H]5[C@H]([C@H]4C6=C(C=C(C=C6OC)OC)O)C(=O)N(C5=O)C7=CC=C(C=C7)C(=O)C
InChI: InChI=1S/C38H34N2O9/c1-18(41)20-5-9-22(10-6-20)39-35(44)26-14-13-25-27(31(26)37(39)46)17-28-33(32(25)34-29(43)15-24(48-3)16-30(34)49-4)38(47)40(36(28)45)23-11-7-21(8-12-23)19(2)42/h5-13,15-16,26-28,31-33,43H,14,17H2,1-4H3/t26-,27+,28+,31-,32-,33+/m0/s1
SMILES: C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)[O-].Br
InChI: InChI=1S/C17H21NO5.BrH/c1-18(21)13-7-11(8-14(18)16-15(13)23-16)22-17(20)12(9-19)10-5-3-2-4-6-10;/h2-6,11-16,19H,7-9H2,1H3;1H/t11?,12-,13-,14+,15-,16+,18?;/m1./s1
SMILES: CC(=O)NCCN1CCCC2=C1C=C(C=C2OC)CO[C@H]3CNCC[C@@H]3C4=CC=C(C=C4)OCCCOCC5=CC=CC=C5
InChI: InChI=1S/C36H47N3O5/c1-27(40)38-17-19-39-18-6-10-33-34(39)22-29(23-35(33)41-2)26-44-36-24-37-16-15-32(36)30-11-13-31(14-12-30)43-21-7-20-42-25-28-8-4-3-5-9-28/h3-5,8-9,11-14,22-23,32,36-37H,6-7,10,15-21,24-26H2,1-2H3,(H,38,40)/t32-,36+/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@]3([C@H]4[C@@H]([C@H]([C@H]3O2)OCC5=CC=CC=C5)OC(O4)(C)C)OCC6=CC=CC=C6)O
InChI: InChI=1S/C29H32N2O8/c1-17-14-31(27(34)30-25(17)33)26-22(32)29(36-16-19-12-8-5-9-13-19)23(37-26)20(21-24(29)39-28(2,3)38-21)35-15-18-10-6-4-7-11-18/h4-14,20-24,26,32H,15-16H2,1-3H3,(H,30,33,34)/t20-,21-,22-,23-,24-,26-,29+/m1/s1
SMILES: CC(=O)O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2CC[C@]\4([C@H]3CC/C4=N\O)C)C
InChI: InChI=1S/C21H33NO3/c1-13(23)25-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(22-24)21(17,3)11-9-18(16)20/h14-18,24H,4-12H2,1-3H3/b22-19+/t14-,15-,16+,17+,18+,20+,21+/m1/s1
SMILES: CCCCC[C@@H]1[C@@H]([C@]2(CC3C4=CC=CC=C4C2C5=CC=CC=C35)C(=O)O1)C(=O)OC
InChI: InChI=1S/C26H28O4/c1-3-4-5-14-21-23(24(27)29-2)26(25(28)30-21)15-20-16-10-6-8-12-18(16)22(26)19-13-9-7-11-17(19)20/h6-13,20-23H,3-5,14-15H2,1-2H3/t20?,21-,22?,23-,26-/m1/s1
SMILES: C1=CC=C2C(=C1)[C@@H]([C@H](C3=C(C4=CC=CC=C4C(=C23)CO)CO)O)O
InChI: InChI=1S/C20H18O4/c21-9-15-11-5-1-2-6-12(11)16(10-22)18-17(15)13-7-3-4-8-14(13)19(23)20(18)24/h1-8,19-24H,9-10H2/t19-,20-/m0/s1
SMILES: CC(C)C(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)OP(C)N(C(C)C)C(C)C)OC
InChI: InChI=1S/C42H55N4O8P/c1-27(2)39(47)43-36-24-25-45(41(48)44-36)40-38(51-9)37(54-55(10)46(28(3)4)29(5)6)35(53-40)26-52-42(30-14-12-11-13-15-30,31-16-20-33(49-7)21-17-31)32-18-22-34(50-8)23-19-32/h11-25,27-29,35,37-38,40H,26H2,1-10H3,(H,43,44,47,48)/t35-,37-,38-,40-,55?/m1/s1
SMILES: CC1(O[C@@H]([C@@]2(O1)CCCC[C@@]23CCC(=O)O3)CO[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C20H36O5Si/c1-17(2,3)26(6,7)22-14-15-20(25-18(4,5)23-15)12-9-8-11-19(20)13-10-16(21)24-19/h15H,8-14H2,1-7H3/t15-,19-,20+/m1/s1
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CS7)(CO4)OC(=O)C)O)C)OC(=O)C
InChI: InChI=1S/C45H49NO14S/c1-23-28(58-41(54)34(50)33(26-14-9-7-10-15-26)46-39(52)27-16-11-8-12-17-27)21-45(55)38(59-40(53)29-18-13-19-61-29)36-43(6,30(49)20-31-44(36,22-56-31)60-25(3)48)37(51)35(57-24(2)47)32(23)42(45,4)5/h7-19,28,30-31,33-36,38,49-50,55H,20-22H2,1-6H3,(H,46,52)/t28-,30-,31+,33-,34+,35+,36?,38-,43+,44-,45+/m0/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@H](CCC1=CC=CC=C1)[C@H]2[C@@H](C[C@H](O2)COCC3=CC=CC=C3)[Si](C)(C)C4=CC=CC=C4
InChI: InChI=1S/C35H50O3Si2/c1-35(2,3)40(6,7)38-32(24-23-28-17-11-8-12-18-28)34-33(39(4,5)31-21-15-10-16-22-31)25-30(37-34)27-36-26-29-19-13-9-14-20-29/h8-22,30,32-34H,23-27H2,1-7H3/t30-,32+,33+,34-/m0/s1
SMILES: CCOC(=O)[C@]1([C@@H]2[C@@H]([C@@H](N1)C3=CC=CO3)C(=O)N(C2=O)C4=CC=C(C=C4)F)C
InChI: InChI=1S/C20H19FN2O5/c1-3-27-19(26)20(2)15-14(16(22-20)13-5-4-10-28-13)17(24)23(18(15)25)12-8-6-11(21)7-9-12/h4-10,14-16,22H,3H2,1-2H3/t14-,15+,16-,20+/m0/s1
SMILES: C1C=CC[C@@H]([C@@H]1C(=O)NC2=CC=C(C=C2)OC3=CC=C(C=C3)Cl)C(=O)O
InChI: InChI=1S/C20H18ClNO4/c21-13-5-9-15(10-6-13)26-16-11-7-14(8-12-16)22-19(23)17-3-1-2-4-18(17)20(24)25/h1-2,5-12,17-18H,3-4H2,(H,22,23)(H,24,25)/t17-,18+/m1/s1
SMILES: COC1=C2C(=CC3=C1OCO3)C4=C[C@@H]([C@H]([C@H]([C@H]4OC2=O)O)O)O
InChI: InChI=1S/C15H14O8/c1-20-14-9-5(3-8-13(14)22-4-21-8)6-2-7(16)10(17)11(18)12(6)23-15(9)19/h2-3,7,10-12,16-18H,4H2,1H3/t7-,10+,11+,12-/m0/s1
SMILES: CC1=C(N=CC=C1)N2C(=O)[C@@H]3[C@@H]4C[C@H]([C@H]3C2=O)C=C4
InChI: InChI=1S/C15H14N2O2/c1-8-3-2-6-16-13(8)17-14(18)11-9-4-5-10(7-9)12(11)15(17)19/h2-6,9-12H,7H2,1H3/t9-,10+,11-,12-/m1/s1
SMILES: CN1C(=NN=C1SCCCN2C[C@@H]3C[C@@]3(C2)C4=C(C=C(C=C4)C(F)(F)F)F)C5=CN=CN=C5
InChI: InChI=1S/C22H22F4N6S/c1-31-19(14-9-27-13-28-10-14)29-30-20(31)33-6-2-5-32-11-16-8-21(16,12-32)17-4-3-15(7-18(17)23)22(24,25)26/h3-4,7,9-10,13,16H,2,5-6,8,11-12H2,1H3/t16-,21-/m0/s1
SMILES: COC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)NC(=C2C#N)SCC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)C(=O)OC
InChI: InChI=1S/C24H19ClF3N3O5S/c1-35-14-6-3-12(4-7-14)19-15(10-29)22(31-21(33)20(19)23(34)36-2)37-11-18(32)30-13-5-8-17(25)16(9-13)24(26,27)28/h3-9,19-20H,11H2,1-2H3,(H,30,32)(H,31,33)/t19-,20+/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H](C(O1)OC(=N)C(Cl)(Cl)Cl)NC(=O)OCC(Cl)(Cl)Cl)OC(=O)C)OC(=O)C
InChI: InChI=1S/C17H20Cl6N2O10/c1-6(26)30-4-9-11(32-7(2)27)12(33-8(3)28)10(25-15(29)31-5-16(18,19)20)13(34-9)35-14(24)17(21,22)23/h9-13,24H,4-5H2,1-3H3,(H,25,29)/t9-,10-,11+,12-,13?/m1/s1
SMILES: CC[C@@]12CCN([C@@H]([C@@H]1C)C(=O)C3=C2C=C(C=C3)NC4=CC=CC=C4)CC5CC5
InChI: InChI=1S/C25H30N2O/c1-3-25-13-14-27(16-18-9-10-18)23(17(25)2)24(28)21-12-11-20(15-22(21)25)26-19-7-5-4-6-8-19/h4-8,11-12,15,17-18,23,26H,3,9-10,13-14,16H2,1-2H3/t17-,23-,25+/m0/s1
SMILES: C[C@@H]1CN(C[C@H](O1)C)C[C@@H]2[C@H]3C[C@@H]4[C@](CCC[C@@]45CO5)(C[C@H]3OC2=O)C
InChI: InChI=1S/C21H33NO4/c1-13-9-22(10-14(2)25-13)11-16-15-7-18-20(3,8-17(15)26-19(16)23)5-4-6-21(18)12-24-21/h13-18H,4-12H2,1-3H3/t13-,14-,15-,16-,17-,18-,20-,21-/m1/s1
SMILES: CC1=CC(=C(C=C1)C(C)C)OCC(=O)N2[C@@]([C@H]3CCCC=C3N2)(C(F)(F)F)O
InChI: InChI=1S/C20H25F3N2O3/c1-12(2)14-9-8-13(3)10-17(14)28-11-18(26)25-19(27,20(21,22)23)15-6-4-5-7-16(15)24-25/h7-10,12,15,24,27H,4-6,11H2,1-3H3/t15-,19+/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)/C(=C/C2=CC(=C(C(=C2)Cl)O)OC)/C#N
InChI: InChI=1S/C18H21ClN2O3/c1-11-5-3-4-6-15(11)21-18(23)13(10-20)7-12-8-14(19)17(22)16(9-12)24-2/h7-9,11,15,22H,3-6H2,1-2H3,(H,21,23)/b13-7+/t11-,15-/m1/s1
SMILES: CC1(O[C@@H]2[C@H](N([C@@H]([C@@H]2O1)/C=C/C(=O)OC)C(=O)OC(C)(C)C)CO[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C23H41NO7Si/c1-21(2,3)31-20(26)24-15(12-13-17(25)27-9)18-19(30-23(7,8)29-18)16(24)14-28-32(10,11)22(4,5)6/h12-13,15-16,18-19H,14H2,1-11H3/b13-12+/t15-,16-,18+,19-/m1/s1
SMILES: CC(C)C(=O)[C@@H]1[C@H](C[C@H]([C@@H]1C(=O)C)C=O)C=O
InChI: InChI=1S/C13H18O4/c1-7(2)13(17)12-10(6-15)4-9(5-14)11(12)8(3)16/h5-7,9-12H,4H2,1-3H3/t9-,10+,11-,12+/m0/s1
SMILES: C1C[C@@H]2[C@H]([C@@H]3[C@H]1/C(=N/O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)/C[C@H]([C@H]3O)O)C(=O)N(C2=O)CC5=CC6=C(C=C5)OCO6
InChI: InChI=1S/C26H32N2O12/c29-8-17-21(32)22(33)23(34)26(39-17)40-27-13-6-14(30)20(31)18-11(13)2-3-12-19(18)25(36)28(24(12)35)7-10-1-4-15-16(5-10)38-9-37-15/h1,4-5,11-12,14,17-23,26,29-34H,2-3,6-9H2/b27-13+/t11-,12-,14-,17-,18+,19-,20-,21-,22+,23-,26+/m1/s1
SMILES: CO[N+]1=C(C2=C(N=C1)N(C=[15N]2)[C@H]3C[C@@H]([C@H](O3)CO)O)[15NH]C#[15N]
InChI: InChI=1S/C12H14N6O4/c1-21-18-6-16-11-10(12(18)14-4-13)15-5-17(11)9-2-7(20)8(3-19)22-9/h5-9,19-20H,2-3H2,1H3/p+1/t7-,8+,9+/m0/s1/i13+1,14+1,15+1
SMILES: CO[C@H]1C[C@@H]([C@H]2[C@H](O1)COC(O2)C3=CC=CC=C3)N=[N+]=[N-]
InChI: InChI=1S/C14H17N3O4/c1-18-12-7-10(16-17-15)13-11(20-12)8-19-14(21-13)9-5-3-2-4-6-9/h2-6,10-14H,7-8H2,1H3/t10-,11+,12+,13-,14?/m0/s1
SMILES: CCCC[C@H](C)C[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C(C#CC2CCCC(C2)C(=O)OC)O[Si](C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C41H76O6Si3/c1-17-18-20-30(2)27-33(45-49(13,14)40(3,4)5)24-25-34-37(47-50(15,16)41(6,7)8)29-35(42)38(34)36(46-48(10,11)12)26-23-31-21-19-22-32(28-31)39(43)44-9/h24-25,30-34,36-38H,17-22,27-29H2,1-16H3/b25-24+/t30-,31?,32?,33+,34-,36?,37+,38+/m0/s1
SMILES: C[C@H]1[C@@H]2CC[C@]3(CC4=C([C@H]([C@@H]3[C@H]2OC1=O)C)N=C(S4)NC5=C(C=CC(=C5)OC)OC)C
InChI: InChI=1S/C24H30N2O4S/c1-12-15-8-9-24(3)11-18-20(13(2)19(24)21(15)30-22(12)27)26-23(31-18)25-16-10-14(28-4)6-7-17(16)29-5/h6-7,10,12-13,15,19,21H,8-9,11H2,1-5H3,(H,25,26)/t12-,13-,15-,19+,21-,24-/m0/s1
SMILES: CC(C)C[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4CC3C(=O)NC(C)(C)C)O
InChI: InChI=1S/C33H53N3O6S/c1-22(2)17-30-29(15-16-43(30,40)41)42-32(39)34-26(18-23-11-7-6-8-12-23)28(37)21-36-20-25-14-10-9-13-24(25)19-27(36)31(38)35-33(3,4)5/h6-8,11-12,22,24-30,37H,9-10,13-21H2,1-5H3,(H,34,39)(H,35,38)/t24-,25+,26-,27?,28+,29+,30+/m0/s1
SMILES: COC1=CC(=C(C=C1)OC)NC(=O)C2=CC(=CC=C2)NC(=O)[C@@H]3[C@@H]4C[C@@H]5[C@H]3C(=O)O[C@@H]5C4
InChI: InChI=1S/C24H24N2O6/c1-30-15-6-7-18(31-2)17(11-15)26-22(27)12-4-3-5-14(8-12)25-23(28)20-13-9-16-19(10-13)32-24(29)21(16)20/h3-8,11,13,16,19-21H,9-10H2,1-2H3,(H,25,28)(H,26,27)/t13-,16+,19-,20-,21-/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)CSC2=NN=C(N2CC3=CC=CO3)C4=CC=NC=C4
InChI: InChI=1S/C21H25N5O2S/c1-15-5-2-3-7-18(15)23-19(27)14-29-21-25-24-20(16-8-10-22-11-9-16)26(21)13-17-6-4-12-28-17/h4,6,8-12,15,18H,2-3,5,7,13-14H2,1H3,(H,23,27)/t15-,18+/m1/s1
SMILES: CC(C)[C@]12C(=O)N3[C@@H]4[C@]5([C@@H]([C@@]3(C(=O)N1C)SSSS2)O[C@]67[C@H]([C@@]58[C@H](N6C(=O)[C@H](N(C7=O)C)CO)NC9=CC=CC=C89)O)C1=CC=CC=C1N4
InChI: InChI=1S/C32H32N6O7S4/c1-14(2)31-27(44)38-24-29(16-10-6-8-12-18(16)34-24)22(32(38,26(43)36(31)4)47-49-48-46-31)45-30-21(41)28(29)15-9-5-7-11-17(15)33-23(28)37(30)20(40)19(13-39)35(3)25(30)42/h5-12,14,19,21-24,33-34,39,41H,13H2,1-4H3/t19-,21+,22+,23+,24-,28+,29-,30+,31+,32+/m1/s1
SMILES: C[C@]1([C@@](O[C@@H]2[C@@H]3[C@@H](C[C@H]([C@H]2O1)O)CON3C)(C)OC)OC
InChI: InChI=1S/C14H25NO6/c1-13(17-4)14(2,18-5)21-12-10-8(7-19-15(10)3)6-9(16)11(12)20-13/h8-12,16H,6-7H2,1-5H3/t8-,9+,10-,11+,12+,13-,14-/m0/s1
SMILES: CN([C@H]1CC(=NOC2CCCCO2)C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OC(=O)NCC6=CC=CC=C6)OCC=C)CCCCO)CCCCO)C(=O)OCCOCC7=CC=CC=C7
InChI: InChI=1S/C51H65N3O11/c1-3-27-62-51-45(54(2)50(58)61-30-29-59-35-37-18-8-5-9-19-37)33-43(53-65-46-22-12-15-28-60-46)41-31-38(20-10-13-25-55)40(21-11-14-26-56)47(48(41)51)42-32-39(23-24-44(42)64-51)63-49(57)52-34-36-16-6-4-7-17-36/h3-9,16-19,23-24,31-32,38,40,45-48,55-56H,1,10-15,20-22,25-30,33-35H2,2H3,(H,52,57)/t38-,40+,45-,46?,47+,48+,51+/m0/s1
SMILES: CC(C)(C)N1[C@@H]2CCCC[C@H]2O[C@H]1C3=CC=CC=C3[Sn](C)(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
InChI: InChI=1S/C17H24NO.3CO.3CH3.Cr.Sn/c1-17(2,3)18-14-11-7-8-12-15(14)19-16(18)13-9-5-4-6-10-13;3*1-2;;;;;/h4-6,9,14-16H,7-8,11-12H2,1-3H3;;;;3*1H3;;/t14-,15-,16+;;;;;;;;/m1......../s1
SMILES: C1CCC(CC1)N(C2CCCCC2)C(=O)C3=CC=C(C=C3)N4C(=O)[C@H]5[C@@H]6C[C@H]([C@@H]5C4=O)C=C6
InChI: InChI=1S/C28H34N2O3/c31-26(29(21-7-3-1-4-8-21)22-9-5-2-6-10-22)18-13-15-23(16-14-18)30-27(32)24-19-11-12-20(17-19)25(24)28(30)33/h11-16,19-22,24-25H,1-10,17H2/t19-,20+,24-,25-/m0/s1
SMILES: CCN1C(=CC(=N1)CC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C3CCN(CC3)C[C@H]4CN(C[C@@H]4C5=CC(=CC=C5)F)[C@H](C(C)C)C(=O)O
InChI: InChI=1S/C35H41F7N4O2/c1-4-46-31(17-29(43-46)14-22-12-26(34(37,38)39)16-27(13-22)35(40,41)42)23-8-10-44(11-9-23)18-25-19-45(32(21(2)3)33(47)48)20-30(25)24-6-5-7-28(36)15-24/h5-7,12-13,15-17,21,23,25,30,32H,4,8-11,14,18-20H2,1-3H3,(H,47,48)/t25-,30+,32+/m0/s1
SMILES: C1=CC=C(C=C1)P(=O)([C@H]2[C@](N2)(C(F)(F)F)N3C=CN=C3)C4=CC=CC=C4
InChI: InChI=1S/C18H15F3N3OP/c19-18(20,21)17(24-12-11-22-13-24)16(23-17)26(25,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,16,23H/t16-,17+/m0/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)O[C@H]3[C@@]24CO[C@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O)OC(=O)C=C(C6CC6)C7CC7
InChI: InChI=1S/C29H36O9/c1-12-8-18(30)24(33)27(3)17(12)10-19-28-11-36-29(35,26(27)28)23(32)13(2)21(28)22(25(34)37-19)38-20(31)9-16(14-4-5-14)15-6-7-15/h8-9,13-15,17,19,21-24,26,32-33,35H,4-7,10-11H2,1-3H3/t13-,17+,19-,21-,22-,23-,24-,26-,27-,28+,29-/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)/C(=C/C2=C(N(C(=C2)C)C3CC3)C)/C#N
InChI: InChI=1S/C22H29N3O3/c1-14-6-4-5-7-20(14)24-21(26)13-28-22(27)18(12-23)11-17-10-15(2)25(16(17)3)19-8-9-19/h10-11,14,19-20H,4-9,13H2,1-3H3,(H,24,26)/b18-11+/t14-,20-/m0/s1
SMILES: CO[S@@](=O)C1=CC=CC=C1.C1CCC2(CC1)O[C@H]([C@@H](O2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)C(C5=CC=CC=C5)(C6=CC=CC=C6)O
InChI: InChI=1S/C34H34O4.C7H8O2S/c35-33(26-16-6-1-7-17-26,27-18-8-2-9-19-27)30-31(38-32(37-30)24-14-5-15-25-32)34(36,28-20-10-3-11-21-28)29-22-12-4-13-23-29;1-9-10(8)7-5-3-2-4-6-7/h1-4,6-13,16-23,30-31,35-36H,5,14-15,24-25H2;2-6H,1H3/t30-,31-;10-/m11/s1
SMILES: C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)OC3=C(C=C(C=C3)Br)C(=O)O)NC(=O)N2
InChI: InChI=1S/C17H19BrN2O5S/c18-9-5-6-12(10(7-9)16(22)23)25-14(21)4-2-1-3-13-15-11(8-26-13)19-17(24)20-15/h5-7,11,13,15H,1-4,8H2,(H,22,23)(H2,19,20,24)/t11-,13-,15-/m0/s1
SMILES: CCCCCC1=CC(=C2[C@@H]3C=C(CC[C@@H]3C(OC2=C1)(C)C)C(=O)O)O
InChI: InChI=1S/C21H28O4/c1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)/t15-,16+/m1/s1
SMILES: C1=CC=C(C=C1)CCCN2C=C(C=N2)C3=NC(=C4C(=N3)N(C=N4)C5[C@H]([C@H]([C@@H](O5)CO)O)O)N
InChI: InChI=1S/C22H25N7O4/c23-19-16-21(29(12-24-16)22-18(32)17(31)15(11-30)33-22)27-20(26-19)14-9-25-28(10-14)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-10,12,15,17-18,22,30-32H,4,7-8,11H2,(H2,23,26,27)/t15-,17-,18-,22?/m0/s1
SMILES: C[C@@H]1[C@@H]2CC3=C([C@@]1(CCN2CCNC4=CC=CC=C4)C)C=C(C=C3)O
InChI: InChI=1S/C22H28N2O/c1-16-21-14-17-8-9-19(25)15-20(17)22(16,2)10-12-24(21)13-11-23-18-6-4-3-5-7-18/h3-9,15-16,21,23,25H,10-14H2,1-2H3/t16-,21+,22-/m1/s1
SMILES: CC1=C(C(=NO1)C)S(=O)(=O)NC(=O)[C@]2(C[C@H]2C=C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6
InChI: InChI=1S/C43H52N6O10S/c1-11-27-22-43(27,39(52)48-60(54,55)35-24(2)47-59-25(35)3)46-37(50)33-20-29(23-49(33)38(51)36(41(4,5)6)45-40(53)58-42(7,8)9)57-34-21-31(26-15-13-12-14-16-26)44-32-19-28(56-10)17-18-30(32)34/h11-19,21,27,29,33,36H,1,20,22-23H2,2-10H3,(H,45,53)(H,46,50)(H,48,52)/t27-,29-,33+,36-,43-/m1/s1
SMILES: C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)SC2=CC=C(C=C2)C)OC(=O)C3=CC=CC=C3)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46)OC(=O)C7=CC=CC=C7
InChI: InChI=1S/C42H37NO7S/c1-26-21-23-30(24-22-26)51-41-38(50-40(45)29-15-7-4-8-16-29)36(37(27(2)48-41)49-39(44)28-13-5-3-6-14-28)43-42(46)47-25-35-33-19-11-9-17-31(33)32-18-10-12-20-34(32)35/h3-24,27,35-38,41H,25H2,1-2H3,(H,43,46)/t27-,36+,37-,38-,41+/m1/s1
SMILES: CC1=C([C@H]([C@@H](C(=S)N1)C#N)C2=CC=C(C=C2)Br)C(=O)C
InChI: InChI=1S/C15H13BrN2OS/c1-8-13(9(2)19)14(12(7-17)15(20)18-8)10-3-5-11(16)6-4-10/h3-6,12,14H,1-2H3,(H,18,20)/t12-,14-/m0/s1
SMILES: C[C@]12CC[C@H]([C@@]3([C@@H]1C[C@H]4[C@@H](C2)OC(=O)C4=C)CO3)O
InChI: InChI=1S/C15H20O4/c1-8-9-5-11-14(2,6-10(9)19-13(8)17)4-3-12(16)15(11)7-18-15/h9-12,16H,1,3-7H2,2H3/t9-,10-,11-,12-,14-,15+/m1/s1
SMILES: CC1(O[C@H]([C@H](O1)[C@H](C=O)O[Si](C)(C)C(C)(C)C)COS(=O)(=O)C)C
InChI: InChI=1S/C15H30O7SSi/c1-14(2,3)24(7,8)22-11(9-16)13-12(10-19-23(6,17)18)20-15(4,5)21-13/h9,11-13H,10H2,1-8H3/t11-,12-,13+/m0/s1
SMILES: C1[C@@H]2[C@H]3[C@H]([C@H]1[C@@H]([C@@H]2Br)Br)C(=O)N(C3=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5
InChI: InChI=1S/C22H18Br2N2O3/c23-18-14-10-15(19(18)24)17-16(14)21(28)26(22(17)29)13-8-6-12(7-9-13)25-20(27)11-4-2-1-3-5-11/h1-9,14-19H,10H2,(H,25,27)/t14-,15+,16-,17-,18-,19+/m0/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@H](C(=C)[C@H]1[C@H](C#C[Si](C)(C)C)O)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C24H48O3Si3/c1-18-20(26-29(11,12)23(2,3)4)17-21(27-30(13,14)24(5,6)7)22(18)19(25)15-16-28(8,9)10/h19-22,25H,1,17H2,2-14H3/t19-,20-,21+,22-/m0/s1
SMILES: C[C@@H]1C[C@H]1C(=O)OCC(=O)NC2=CC3=C(C=C2)NC(=O)N3
InChI: InChI=1S/C14H15N3O4/c1-7-4-9(7)13(19)21-6-12(18)15-8-2-3-10-11(5-8)17-14(20)16-10/h2-3,5,7,9H,4,6H2,1H3,(H,15,18)(H2,16,17,20)/t7-,9-/m1/s1
SMILES: CC1([C@H]([C@@H]1C2=NN=C(O2)C3=CC=C(C=C3)OC)C=C(Cl)Cl)C
InChI: InChI=1S/C16H16Cl2N2O2/c1-16(2)11(8-12(17)18)13(16)15-20-19-14(22-15)9-4-6-10(21-3)7-5-9/h4-8,11,13H,1-3H3/t11-,13+/m0/s1
SMILES: CC1=CC=CC=C1O[C@@H]2[C@@H](N(C2=O)CC3=CC=C(C=C3)F)C4=CC(=C(C=C4)OC)OC
InChI: InChI=1S/C25H24FNO4/c1-16-6-4-5-7-20(16)31-24-23(18-10-13-21(29-2)22(14-18)30-3)27(25(24)28)15-17-8-11-19(26)12-9-17/h4-14,23-24H,15H2,1-3H3/t23-,24+/m0/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@@H]3[C@H]2C=C(C3=O)C4=CC=CC=C4
InChI: InChI=1S/C16H14O/c17-16-14(10-4-2-1-3-5-10)9-13-11-6-7-12(8-11)15(13)16/h1-7,9,11-13,15H,8H2/t11-,12+,13-,15+/m0/s1
SMILES: C[C@H]1CC[C@@H]2[C@]3([C@@]1(CC4=C(C=C5C(=C4O3)CN(C5=O)CCCCC(C(=O)O)N)O)C)CC[C@@H](C2(C)C)OC(=O)C
InChI: InChI=1S/C31H44N2O7/c1-17-9-10-24-29(3,4)25(39-18(2)34)11-12-31(24)30(17,5)15-20-23(35)14-19-21(26(20)40-31)16-33(27(19)36)13-7-6-8-22(32)28(37)38/h14,17,22,24-25,35H,6-13,15-16,32H2,1-5H3,(H,37,38)/t17-,22?,24-,25-,30+,31-/m0/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)[C@@H](C)[NH+](C)CC(=O)NC2=CC(=CC=C2)F
InChI: InChI=1S/C20H30FN3O2/c1-13-7-5-10-18(14(13)2)23-20(26)15(3)24(4)12-19(25)22-17-9-6-8-16(21)11-17/h6,8-9,11,13-15,18H,5,7,10,12H2,1-4H3,(H,22,25)(H,23,26)/p+1/t13-,14-,15-,18-/m1/s1
SMILES: CC(=O)O[C@H]1[C@@H](C(=O)N1)N(C(=O)CC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3
InChI: InChI=1S/C21H20N2O6/c1-14(24)29-20-18(19(26)22-20)23(17(25)12-15-8-4-2-5-9-15)21(27)28-13-16-10-6-3-7-11-16/h2-11,18,20H,12-13H2,1H3,(H,22,26)/t18-,20+/m1/s1
SMILES: CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)OCCN2C(=O)[C@H]3[C@H](C2=O)C4C5=CC=CC=C5C3C6=CC=CC=C46
InChI: InChI=1S/C33H34N2O6S/c1-3-17-34(18-4-2)42(39,40)22-15-13-21(14-16-22)33(38)41-20-19-35-31(36)29-27-23-9-5-6-10-24(23)28(30(29)32(35)37)26-12-8-7-11-25(26)27/h5-16,27-30H,3-4,17-20H2,1-2H3/t27?,28?,29-,30-/m1/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)O[P@@](=O)(C2CCCOC2)C3=CC=CC=C3)C(C)C
InChI: InChI=1S/C21H33O3P/c1-16(2)20-12-11-17(3)14-21(20)24-25(22,18-8-5-4-6-9-18)19-10-7-13-23-15-19/h4-6,8-9,16-17,19-21H,7,10-15H2,1-3H3/t17-,19?,20+,21-,25-/m1/s1
SMILES: C[C@@H]1CCC2([C@H](C3C(O2)CC4[C@@]3(C(=O)CC5C4C[C@H]([C@@]6([C@@]5(CC[C@@H](C6)O)C)C)O)C)C)OC1
InChI: InChI=1S/C28H44O5/c1-15-6-9-28(32-14-15)16(2)24-21(33-28)11-20-18-10-22(30)26(4)13-17(29)7-8-25(26,3)19(18)12-23(31)27(20,24)5/h15-22,24,29-30H,6-14H2,1-5H3/t15-,16+,17+,18?,19?,20?,21?,22-,24?,25-,26-,27-,28?/m1/s1
SMILES: C1[C@H]([C@@H]([C@]1(CI)F)COC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)N5C=NC6=C5N=CN=C6Cl
InChI: InChI=1S/C30H25ClFIN4O/c31-27-26-28(35-19-34-27)37(20-36-26)25-16-29(32,18-33)24(25)17-38-30(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,19-20,24-25H,16-18H2/t24-,25+,29-/m0/s1
SMILES: CCOC(=C)C1=C2[C@H](C[C@H]([C@@H]2O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)CC1=O
InChI: InChI=1S/C24H44O4Si2/c1-13-26-16(2)20-18(25)14-17-15-19(27-29(9,10)23(3,4)5)22(21(17)20)28-30(11,12)24(6,7)8/h17,19,22H,2,13-15H2,1,3-12H3/t17-,19+,22-/m0/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=C(C(=CC=C4)F)O)Cl)C5=C(C(=C(C(=C5F)F)F)F)F)Cl)[C@@H]6[C@H]1C(=O)N(C6=O)CC7=CC=CC=C7
InChI: InChI=1S/C33H20Cl2F6N2O5/c34-32-11-17-14(9-10-15-19(17)29(46)42(28(15)45)12-13-5-2-1-3-6-13)20(16-7-4-8-18(36)27(16)44)33(32,35)31(48)43(30(32)47)26-24(40)22(38)21(37)23(39)25(26)41/h1-9,15,17,19-20,44H,10-12H2/t15-,17+,19-,20+,32+,33-/m0/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)/C=C/I)OC(=O)C3=CN(C=CC3)C
InChI: InChI=1S/C24H34IN3O6Si/c1-24(2,3)35(5,6)32-15-19-18(34-22(30)17-8-7-11-27(4)13-17)12-20(33-19)28-14-16(9-10-25)21(29)26-23(28)31/h7,9-11,13-14,18-20H,8,12,15H2,1-6H3,(H,26,29,31)/b10-9+/t18-,19+,20+/m0/s1
SMILES: C[C@@H](C(=O)OCC(=O)C1=CNC2=CC=CC=C21)N3C(=O)[C@H]4CCCC[C@@H]4C3=O
InChI: InChI=1S/C21H22N2O5/c1-12(23-19(25)14-7-2-3-8-15(14)20(23)26)21(27)28-11-18(24)16-10-22-17-9-5-4-6-13(16)17/h4-6,9-10,12,14-15,22H,2-3,7-8,11H2,1H3/t12-,14-,15-/m0/s1
SMILES: CCCCCCCCCCCC(=O)N(CCCCCC)[C@@H]1CC(=C[C@@H]([C@H]1O)OC2=C(C=C(C=C2I)C=O)OC)C(=O)NCCO
InChI: InChI=1S/C35H55IN2O7/c1-4-6-8-10-11-12-13-14-15-17-32(41)38(19-16-9-7-5-2)29-23-27(35(43)37-18-20-39)24-30(33(29)42)45-34-28(36)21-26(25-40)22-31(34)44-3/h21-22,24-25,29-30,33,39,42H,4-20,23H2,1-3H3,(H,37,43)/t29-,30+,33+/m1/s1
SMILES: C1CN([C@@H]([C@H]1N2C(=C(N=N2)C(=O)N)C(=O)N)C(=O)N)S(=O)(=O)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C15H16ClN7O5S/c16-7-1-3-8(4-2-7)29(27,28)22-6-5-9(11(22)14(18)25)23-12(15(19)26)10(13(17)24)20-21-23/h1-4,9,11H,5-6H2,(H2,17,24)(H2,18,25)(H2,19,26)/t9-,11-/m0/s1
SMILES: CN(C)C1=CC(=CC=C1)OC2=NN=NN2[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=O)CC5(CCCC5)CC(=O)O
InChI: InChI=1S/C24H32N6O6/c1-29(2)15-6-5-7-16(10-15)36-23-26-27-28-30(23)18-14-35-21-17(13-34-22(18)21)25-19(31)11-24(12-20(32)33)8-3-4-9-24/h5-7,10,17-18,21-22H,3-4,8-9,11-14H2,1-2H3,(H,25,31)(H,32,33)/t17-,18-,21+,22+/m0/s1
SMILES: CC[C@]1([C@@H]2[C@@H]([C@@H]([NH2+]1)C3=CC=C(C=C3)OC)C(=O)N(C2=O)CC)C(=O)OCC
InChI: InChI=1S/C20H26N2O5/c1-5-20(19(25)27-7-3)15-14(17(23)22(6-2)18(15)24)16(21-20)12-8-10-13(26-4)11-9-12/h8-11,14-16,21H,5-7H2,1-4H3/p+1/t14-,15+,16-,20-/m0/s1
SMILES: C[C@@H]1[C@H]2[C@@H](O2)C([C@@H]([C@@H]([C@H](C(=C)[C@@H]([C@H]3[C@H]([C@](C[C@@]3(C1=O)OC(=O)C)(C)OC(=O)C)OC(=O)C)OC(=O)C)OCC(C)C)OC(=O)C)OC(=O)C)(C)C
InChI: InChI=1S/C36H52O15/c1-16(2)14-44-27-17(3)26(45-19(5)37)25-31(47-21(7)39)35(13,50-23(9)41)15-36(25,51-24(10)42)30(43)18(4)28-32(49-28)34(11,12)33(48-22(8)40)29(27)46-20(6)38/h16,18,25-29,31-33H,3,14-15H2,1-2,4-13H3/t18-,25+,26+,27+,28+,29-,31-,32-,33-,35-,36-/m1/s1