EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OCC2=CC=CC=C2)CO)O)OC(=O)C
InChI: InChI=1S/C17H23NO7/c1-10(20)18-14-16(24-11(2)21)15(22)13(8-19)25-17(14)23-9-12-6-4-3-5-7-12/h3-7,13-17,19,22H,8-9H2,1-2H3,(H,18,20)/t13-,14-,15-,16-,17+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)N2C(=O)/C(=C/C3=CC=CS3)/N=C2S[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C36H42N2O19S2/c1-15(39)48-13-25-27(50-17(3)41)29(52-19(5)43)31(54-21(7)45)34(56-25)38-33(47)24(12-23-10-9-11-58-23)37-36(38)59-35-32(55-22(8)46)30(53-20(6)44)28(51-18(4)42)26(57-35)14-49-16(2)40/h9-12,25-32,34-35H,13-14H2,1-8H3/b24-12-/t25-,26-,27+,28+,29+,30+,31-,32-,34-,35+/m1/s1
SMILES: COC1=CC(=C(C=C1)NC(=O)COC(=O)CCN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)OC
InChI: InChI=1S/C21H26N2O7/c1-28-13-7-8-16(17(11-13)29-2)22-18(24)12-30-19(25)9-10-23-20(26)14-5-3-4-6-15(14)21(23)27/h7-8,11,14-15H,3-6,9-10,12H2,1-2H3,(H,22,24)/t14-,15+
SMILES: C[C@H]1CCC(=O)O[C@H]1[C@@H](C)CC[C@@H]([C@@H](C)[C@H](/C=C\I)O)OP(=O)(O)O
InChI: InChI=1S/C16H28IO7P/c1-10(16-11(2)5-7-15(19)23-16)4-6-14(24-25(20,21)22)12(3)13(18)8-9-17/h8-14,16,18H,4-7H2,1-3H3,(H2,20,21,22)/b9-8-/t10-,11-,12-,13-,14-,16-/m0/s1
SMILES: C[C@@H]1[C@H]([C@@H](C[C@H](O1)OCC2CCCCC2)OC(=O)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C21H40O5Si/c1-15-20(26-27(6,7)21(3,4)5)18(25-16(2)22)13-19(24-15)23-14-17-11-9-8-10-12-17/h15,17-20H,8-14H2,1-7H3/t15-,18-,19+,20-/m1/s1
SMILES: C[C@]12CC[C@@]3(C(=C1CC(CC2)(C)OC(=O)C4=CC=CC=C4C(=O)O)C=C[C@H]5[C@]3(CCC6[C@@]5(CC[C@@H](C6(C)C)OC(=O)C7=CC=CC=C7C(=O)O)C)C)C
InChI: InChI=1S/C45H54O8/c1-40(2)33-18-21-45(7)34(43(33,5)20-19-35(40)52-38(50)29-14-10-8-12-27(29)36(46)47)17-16-31-32-26-42(4,24-22-41(32,3)23-25-44(31,45)6)53-39(51)30-15-11-9-13-28(30)37(48)49/h8-17,33-35H,18-26H2,1-7H3,(H,46,47)(H,48,49)/t33?,34-,35+,41+,42?,43+,44-,45-/m1/s1
SMILES: CC(C)[C@@H]1[C@@H]2[C@H](CCN2C(=O)C3=NC=C(N=C3)CN(C4CCCCC4)C5CCCCC5)N(C1=O)S(=O)(=O)C
InChI: InChI=1S/C28H43N5O4S/c1-19(2)25-26-24(33(28(25)35)38(3,36)37)14-15-31(26)27(34)23-17-29-20(16-30-23)18-32(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h16-17,19,21-22,24-26H,4-15,18H2,1-3H3/t24-,25+,26-/m0/s1
SMILES: CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C.C1(C(C(C(C(C1O)O)O)O)O)O
InChI: InChI=1S/C24H36O5.C6H12O6/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19;7-1-2(8)4(10)6(12)5(11)3(1)9/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3;1-12H/t14-,15-,16-,18+,19+,20-,21-,23-;/m0./s1
SMILES: C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CC3=CC=C(C=C3)C(=O)[O-]
InChI: InChI=1S/C16H17NO4/c18-14-12-3-1-2-4-13(12)15(19)17(14)9-10-5-7-11(8-6-10)16(20)21/h5-8,12-13H,1-4,9H2,(H,20,21)/p-1/t12-,13+
SMILES: CC(=O)O[C@@H]1CCC2=C3CC[C@]4(CCC[C@@H]4[C@@H]3C[C@@H]([C@@]2(C1)C)OC(=O)C)C
InChI: InChI=1S/C23H34O4/c1-14(24)26-16-7-8-20-17-9-11-22(3)10-5-6-19(22)18(17)12-21(27-15(2)25)23(20,4)13-16/h16,18-19,21H,5-13H2,1-4H3/t16-,18-,19-,21+,22-,23-/m1/s1
SMILES: C[C@@]12CC[C@H]([C@@]([C@H]1CC3=C([C@H]2CC(=O)O)N=C(S3)NC(=O)C4CCC4)(C)CO)O
InChI: InChI=1S/C21H30N2O5S/c1-20-7-6-15(25)21(2,10-24)14(20)9-13-17(12(20)8-16(26)27)22-19(29-13)23-18(28)11-4-3-5-11/h11-12,14-15,24-25H,3-10H2,1-2H3,(H,26,27)(H,22,23,28)/t12-,14+,15-,20+,21+/m1/s1
SMILES: CCC(=O)CC[C@H](C)CC[C@]1(C[C@@H]([C@H]2C[C@@H]1C2(C)C)O[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C25H48O2Si/c1-11-19(26)13-12-18(2)14-15-25(8)17-21(20-16-22(25)24(20,6)7)27-28(9,10)23(3,4)5/h18,20-22H,11-17H2,1-10H3/t18-,20+,21-,22+,25-/m0/s1
SMILES: C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(CO)O)C[C@@H](C5=CC(=O)C=C[C@@]53C)F)F)O
InChI: InChI=1S/C24H32F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-19,27,29-30H,8-11H2,1-4H3/t13-,14-,16-,17-,18?,19+,21-,22-,23-,24+/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)SC2=NC3=C(C4=CC=CC=C4N3)N=N2
InChI: InChI=1S/C19H23N5OS/c1-11-7-3-5-9-14(11)21-18(25)12(2)26-19-22-17-16(23-24-19)13-8-4-6-10-15(13)20-17/h4,6,8,10-12,14H,3,5,7,9H2,1-2H3,(H,21,25)(H,20,22,24)/t11-,12-,14-/m1/s1
SMILES: CC1=C(C=CC2=C1NC(=O)[C@@]23[C@H]4[C@@H]([C@@H]([NH2+]3)CCC(=O)N)C(=O)N(C4=O)C5=CC(=C(C=C5)F)Cl)Cl
InChI: InChI=1S/C23H19Cl2FN4O4/c1-9-12(24)4-3-11-19(9)28-22(34)23(11)18-17(15(29-23)6-7-16(27)31)20(32)30(21(18)33)10-2-5-14(26)13(25)8-10/h2-5,8,15,17-18,29H,6-7H2,1H3,(H2,27,31)(H,28,34)/p+1/t15-,17+,18-,23-/m0/s1
SMILES: C[C@]12CCC3C([C@@H]1CC[C@@H]2CC(=O)NC4=CN=C(C=C4)C(F)(F)F)CC(=C5[C@@]3(CCC(=O)N5C)C)Cl
InChI: InChI=1S/C27H33ClF3N3O2/c1-25-10-8-19-17(13-20(28)24-26(19,2)11-9-23(36)34(24)3)18(25)6-4-15(25)12-22(35)33-16-5-7-21(32-14-16)27(29,30)31/h5,7,14-15,17-19H,4,6,8-13H2,1-3H3,(H,33,35)/t15-,17?,18+,19?,25-,26-/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)C[NH+](C)CC2=CC(=C(C=C2)OC)OC
InChI: InChI=1S/C19H30N2O3/c1-14-7-5-6-8-16(14)20-19(22)13-21(2)12-15-9-10-17(23-3)18(11-15)24-4/h9-11,14,16H,5-8,12-13H2,1-4H3,(H,20,22)/p+1/t14-,16-/m1/s1
SMILES: CC(=O)N=C1N([C@@H]2CS(=O)(=O)C[C@H]2S1)C3=C(C=CC=C3Cl)Cl
InChI: InChI=1S/C13H12Cl2N2O3S2/c1-7(18)16-13-17(12-8(14)3-2-4-9(12)15)10-5-22(19,20)6-11(10)21-13/h2-4,10-11H,5-6H2,1H3/t10-,11-/m1/s1
SMILES: C1C[C@@H]2[C@@H]3[C@H]([C@H]1N2C(=O)C(F)(F)F)CCC4=CC(=NC=C34)Cl
InChI: InChI=1S/C15H14ClF3N2O/c16-12-5-7-1-2-8-10-3-4-11(13(8)9(7)6-20-12)21(10)14(22)15(17,18)19/h5-6,8,10-11,13H,1-4H2/t8-,10-,11+,13+/m0/s1
SMILES: CC1(CC(=O)[C@@H]2[C@H](N=C(NC2=C1)NC3=NC4=CC=CC=C4O3)C5=CC=CC=C5)C
InChI: InChI=1S/C23H22N4O2/c1-23(2)12-16-19(17(28)13-23)20(14-8-4-3-5-9-14)26-21(24-16)27-22-25-15-10-6-7-11-18(15)29-22/h3-12,19-20H,13H2,1-2H3,(H2,24,25,26,27)/t19-,20-/m1/s1
SMILES: C1CN(CCC1C2=CC=C(C=C2)F)C[C@@H]3CN(C[C@H]3C4=CSC=C4)C(=O)C5=C6C(=CC=C5)NC=N6
InChI: InChI=1S/C28H29FN4OS/c29-23-6-4-19(5-7-23)20-8-11-32(12-9-20)14-22-15-33(16-25(22)21-10-13-35-17-21)28(34)24-2-1-3-26-27(24)31-18-30-26/h1-7,10,13,17-18,20,22,25H,8-9,11-12,14-16H2,(H,30,31)/t22-,25+/m1/s1
SMILES: C[NH+]1CC=C2[C@@H](C1)[C@@H](C(C(=N)C2C#N)(C#N)C#N)C3=C(C=C(C=C3)OC)OC
InChI: InChI=1S/C21H21N5O2/c1-26-7-6-14-16(9-22)20(25)21(11-23,12-24)19(17(14)10-26)15-5-4-13(27-2)8-18(15)28-3/h4-6,8,16-17,19,25H,7,10H2,1-3H3/p+1/t16?,17-,19+/m1/s1
SMILES: CC(C)C[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C(C)C)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI: InChI=1S/C41H53N5O9S/c1-10-27-22-41(27,38(49)45-56(51,52)25(4)5)44-36(47)34-20-29(23-46(34)37(48)33(18-24(2)3)43-39(50)55-40(6,7)8)54-35-21-31(26-14-12-11-13-15-26)42-32-19-28(53-9)16-17-30(32)35/h10-17,19,21,24-25,27,29,33-34H,1,18,20,22-23H2,2-9H3,(H,43,50)(H,44,47)(H,45,49)/t27-,29-,33+,34+,41-/m1/s1
SMILES: CC1=C[C@@H]([C@@H]([C@H](C/C(=C/CC1)/C)OC(=O)C2=CC(=C(C=C2)O)OC)C(C)C)O
InChI: InChI=1S/C23H32O5/c1-14(2)22-19(25)11-15(3)7-6-8-16(4)12-21(22)28-23(26)17-9-10-18(24)20(13-17)27-5/h8-11,13-14,19,21-22,24-25H,6-7,12H2,1-5H3/b15-11?,16-8+/t19-,21-,22-/m0/s1
SMILES: CC(C)[C@@H](C(=O)OCC(=O)NC1=CC=C(C=C1)F)N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O
InChI: InChI=1S/C22H25FN2O5/c1-11(2)19(22(29)30-10-16(26)24-15-7-5-14(23)6-8-15)25-20(27)17-12-3-4-13(9-12)18(17)21(25)28/h5-8,11-13,17-19H,3-4,9-10H2,1-2H3,(H,24,26)/t12-,13+,17-,18+,19-/m0/s1
SMILES: CCOC(=O)C1=NN([C@H]2[C@H]1C(=O)N(C2=O)C3=CC=C(C=C3)Cl)C4=CC=CC=C4
InChI: InChI=1S/C20H16ClN3O4/c1-2-28-20(27)16-15-17(24(22-16)14-6-4-3-5-7-14)19(26)23(18(15)25)13-10-8-12(21)9-11-13/h3-11,15,17H,2H2,1H3/t15-,17-/m0/s1
SMILES: CC(C)OC1=CC(=C(C=C1)/C=N\NC(=O)[C@H]2[C@H]3[C@@]2(CCCC3)C)OC(C)C
InChI: InChI=1S/C22H32N2O3/c1-14(2)26-17-10-9-16(19(12-17)27-15(3)4)13-23-24-21(25)20-18-8-6-7-11-22(18,20)5/h9-10,12-15,18,20H,6-8,11H2,1-5H3,(H,24,25)/b23-13-/t18-,20+,22-/m0/s1
SMILES: CO[C@@H]1[C@@H]([C@H]([C@H]2[C@H](O1)CO[C@H](O2)C3=CC=CC=C3)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)Cl)OC)OC)OC)OC)OC)OC
InChI: InChI=1S/C34H37ClO14/c1-39-19-13-17(31(35)37)22(28(43-5)26(19)41-3)23-18(14-20(40-2)27(42-4)29(23)44-6)32(38)48-30-24(36)25-21(47-34(30)45-7)15-46-33(49-25)16-11-9-8-10-12-16/h8-14,21,24-25,30,33-34,36H,15H2,1-7H3/t21-,24+,25-,30-,33-,34+/m1/s1
SMILES: CC(=O)N[C@H]1[C@H](O[C@H]([C@@H]1O)C2=NC(=CS2)C(=O)N)CO
InChI: InChI=1S/C11H15N3O5S/c1-4(16)13-7-6(2-15)19-9(8(7)17)11-14-5(3-20-11)10(12)18/h3,6-9,15,17H,2H2,1H3,(H2,12,18)(H,13,16)/t6-,7+,8-,9-/m1/s1
SMILES: CCON=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)OC)C=O)CCCCO)CCCCO)OCC=C)N(C)C(=O)CC6=CC(=CC=C6)OC
InChI: InChI=1S/C47H58N2O10/c1-6-23-56-47-43(49(3)44(53)25-31-13-12-15-34(24-31)54-4)29-40(48-57-7-2)38-27-32(14-8-10-21-50)37(16-9-11-22-51)45(46(38)47)39-28-36(18-20-42(39)59-47)58-35-17-19-41(55-5)33(26-35)30-52/h6,12-13,15,17-20,24,26-28,30,32,37,43,45-46,50-51H,1,7-11,14,16,21-23,25,29H2,2-5H3/t32-,37+,43-,45+,46+,47+/m0/s1
SMILES: C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)C=CC2=CC=C(C=C2)O)O)O
InChI: InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(19)24-12-8-16(23,15(21)22)7-11(18)14(12)20/h1-6,11-12,14,17-18,20,23H,7-8H2,(H,21,22)/t11-,12-,14-,16+/m1/s1
SMILES: C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)C3=CC=C(C=C3)C(=O)N)O
InChI: InChI=1S/C22H26N2O7/c1-11(25)16-15-9-14(12-5-7-13(8-6-12)18(23)26)17(24(15)19(16)27)20(28)30-10-31-21(29)22(2,3)4/h5-8,11,15-16,25H,9-10H2,1-4H3,(H2,23,26)/t11-,15-,16-/m1/s1
SMILES: C[C@@H]1[C@H]2[C@H](CC3=C1C=CO3)[C@]4(CCCC([C@@]4([C@@H]([C@@H]2O)O)O)(C)C)C
InChI: InChI=1S/C20H30O4/c1-11-12-6-9-24-14(12)10-13-15(11)16(21)17(22)20(23)18(2,3)7-5-8-19(13,20)4/h6,9,11,13,15-17,21-23H,5,7-8,10H2,1-4H3/t11-,13-,15-,16+,17+,19+,20+/m0/s1
SMILES: C[C@@H]1C[C@H]1C(=O)OCC(=O)N(C)CC(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F
InChI: InChI=1S/C17H18ClF3N2O4/c1-9-5-11(9)16(26)27-8-15(25)23(2)7-14(24)22-10-3-4-13(18)12(6-10)17(19,20)21/h3-4,6,9,11H,5,7-8H2,1-2H3,(H,22,24)/t9-,11-/m1/s1
SMILES: CC(=C)[C@H]1CC[C@]2([C@@H]1[C@@H]3CC[C@@H]4[C@@]5(CCC(=O)C([C@@H]5CC[C@@]4([C@@]3(CC2)C)C)(C)C)C)C=O
InChI: InChI=1S/C30H46O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-23,25H,1,8-17H2,2-7H3/t20-,21+,22+,23-,25+,27-,28-,29+,30-/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@H]1C)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CC=C3F
InChI: InChI=1S/C21H27FN4OS/c1-4-12-26-20(16-9-5-6-10-17(16)22)24-25-21(26)28-13-19(27)23-18-11-7-8-14(2)15(18)3/h4-6,9-10,14-15,18H,1,7-8,11-13H2,2-3H3,(H,23,27)/t14-,15+,18-/m1/s1
SMILES: C1=CC=C(C=C1)COC(=O)N2[C@@H](C(=O)O[C@H]([C@H]2C3=CC=CC=C3)C4=CC=CC=C4)CCC[C@@H]5C(=O)O[C@H]([C@H](N5C(=O)OCC6=CC=CC=C6)C7=CC=CC=C7)C8=CC=CC=C8
InChI: InChI=1S/C51H46N2O8/c54-48-42(52(50(56)58-34-36-20-7-1-8-21-36)44(38-24-11-3-12-25-38)46(60-48)40-28-15-5-16-29-40)32-19-33-43-49(55)61-47(41-30-17-6-18-31-41)45(39-26-13-4-14-27-39)53(43)51(57)59-35-37-22-9-2-10-23-37/h1-18,20-31,42-47H,19,32-35H2/t42-,43-,44-,45-,46+,47+/m1/s1
SMILES: C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)C(=O)OC)C)OC(=O)C(Cl)(Cl)Cl
InChI: InChI=1S/C24H35Cl3O4/c1-21-10-7-15(31-20(29)24(25,26)27)13-14(21)5-6-16-17(21)8-11-22(2)18(16)9-12-23(22,3)19(28)30-4/h14-18H,5-13H2,1-4H3/t14-,15-,16+,17-,18-,21-,22-,23+/m0/s1
SMILES: CC[C@@H]1[C@@](C2C(C(=NC(=O)C)C(C[C@](C([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3C([C@H](C[C@H](O3)C)N(C)C)O)(OC/C(=C\C#N)/CO2)C)C)C)(C)O
InChI: InChI=1S/C36H57N3O10/c1-12-27-36(9,44)32-21(4)28(38-24(7)40)19(2)16-35(8,46-18-25(13-14-37)17-45-32)31(22(5)29(41)23(6)33(43)48-27)49-34-30(42)26(39(10)11)15-20(3)47-34/h13,19-23,26-27,30-32,34,42,44H,12,15-18H2,1-11H3/b25-13-,38-28?/t19?,20-,21?,22+,23-,26+,27-,30?,31?,32?,34+,35-,36-/m1/s1
SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N4C(=O)C5=C(C(=CC=C5)OC(=O)OC)OC4=O)C(=O)O)C
InChI: InChI=1S/C26H23N3O10S/c1-26(2)18(23(33)34)29-21(32)15(22(29)40-26)27-19(30)16(12-8-5-4-6-9-12)28-20(31)13-10-7-11-14(38-25(36)37-3)17(13)39-24(28)35/h4-11,15-16,18,22H,1-3H3,(H,27,30)(H,33,34)/t15-,16-,18+,22-/m1/s1
SMILES: CC1=CC(=C(C=C1)[C@H]2[C@@H](C([C@H]3[NH+]2C=CC4=CC=CC=C34)(C#N)C#N)C5=CC(=CC=C5)[N+](=O)[O-])C
InChI: InChI=1S/C28H22N4O2/c1-18-10-11-23(19(2)14-18)26-25(21-7-5-8-22(15-21)32(33)34)28(16-29,17-30)27-24-9-4-3-6-20(24)12-13-31(26)27/h3-15,25-27H,1-2H3/p+1/t25-,26-,27-/m0/s1
SMILES: CCCCOC1=CC=C(C=C1)[C@@H]2[C@@H](C(=C)NC(=O)N2)C(=O)NC3=CC=C(C=C3)OC
InChI: InChI=1S/C23H27N3O4/c1-4-5-14-30-19-10-6-16(7-11-19)21-20(15(2)24-23(28)26-21)22(27)25-17-8-12-18(29-3)13-9-17/h6-13,20-21H,2,4-5,14H2,1,3H3,(H,25,27)(H2,24,26,28)/t20-,21-/m1/s1
SMILES: C1C[C@@]([C@@H]2[C@H]1CCN2C(=O)C3=CN=CC=C3)(CC4=CC5=CC=CC=C5C=C4)O
InChI: InChI=1S/C24H24N2O2/c27-23(21-6-3-12-25-16-21)26-13-10-19-9-11-24(28,22(19)26)15-17-7-8-18-4-1-2-5-20(18)14-17/h1-8,12,14,16,19,22,28H,9-11,13,15H2/t19-,22+,24+/m1/s1
SMILES: CC1=CC=C(C=C1)S/C=C/2\C[C@@H]([C@@H]3C[C@H](CC[C@@]3([C@@]24CO4)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C32H54O3SSi2/c1-23-13-15-26(16-14-23)36-21-24-19-28(35-38(11,12)30(5,6)7)27-20-25(34-37(9,10)29(2,3)4)17-18-31(27,8)32(24)22-33-32/h13-16,21,25,27-28H,17-20,22H2,1-12H3/b24-21+/t25-,27-,28-,31-,32+/m0/s1
SMILES: C[C@@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19-,20+,22-,23-,24+/m0/s1
SMILES: C1CN[C@H]2[C@@H](CN(CN3C2=C1C4=CC=CC=C43)CCC5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C28H29N3/c1-3-9-21(10-4-1)16-18-30-19-25(22-11-5-2-6-12-22)27-28-24(15-17-29-27)23-13-7-8-14-26(23)31(28)20-30/h1-14,25,27,29H,15-20H2/t25-,27-/m0/s1
SMILES: C[C@H](CC(=O)/C=C(\C)/C(=O)OC)[C@@]1(CC=C2[C@]1(CC[C@@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
InChI: InChI=1S/C31H44O4/c1-19(27(34)35-8)17-21(32)18-20(2)30(6)15-12-24-22-9-10-25-28(3,4)26(33)13-14-29(25,5)23(22)11-16-31(24,30)7/h9,12,17,20,23,25H,10-11,13-16,18H2,1-8H3/b19-17+/t20-,23-,25+,29-,30+,31-/m1/s1
SMILES: CC1=CSC(=N1)N(C2=CC=CC=C2)C(=O)C[C@H]3C[C@H]4CC[C@H]3C4
InChI: InChI=1S/C19H22N2OS/c1-13-12-23-19(20-13)21(17-5-3-2-4-6-17)18(22)11-16-10-14-7-8-15(16)9-14/h2-6,12,14-16H,7-11H2,1H3/t14-,15-,16+/m0/s1
SMILES: CC12[C@H]3[C@H](C(C4=CC=CC=C41)C5=CC=CC=C25)C(=O)N(C3=O)NC(=O)C6=CC=C(C=C6)OC
InChI: InChI=1S/C27H22N2O4/c1-27-19-9-5-3-7-17(19)21(18-8-4-6-10-20(18)27)22-23(27)26(32)29(25(22)31)28-24(30)15-11-13-16(33-2)14-12-15/h3-14,21-23H,1-2H3,(H,28,30)/t21?,22-,23-,27?/m0/s1
SMILES: C1C[C@@H]2[C@@H]([C@@H]([C@H]1O2)CO)COCC3=CC=CC=C3
InChI: InChI=1S/C15H20O3/c16-8-12-13(15-7-6-14(12)18-15)10-17-9-11-4-2-1-3-5-11/h1-5,12-16H,6-10H2/t12-,13+,14-,15+/m0/s1
SMILES: C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]3C[C@@H](C(=O)N3C2(C)C)C
InChI: InChI=1S/C15H25NO2/c1-9-5-6-11-12(7-9)18-13-8-10(2)14(17)16(13)15(11,3)4/h9-13H,5-8H2,1-4H3/t9-,10+,11-,12-,13+/m1/s1
SMILES: C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCCCC#C[C@@]3(CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6=CC(=O)CC[C@]56C)C)O)/C)OC)OC(=O)N)\C)C)O)OC
InChI: InChI=1S/C53H73N3O10/c1-31-26-38-45(55-25-12-10-9-11-21-53(63)24-20-40-37-17-16-35-29-36(57)18-22-51(35,5)39(37)19-23-52(40,53)6)42(58)30-41(47(38)60)56-49(61)32(2)14-13-15-43(64-7)48(66-50(54)62)34(4)28-33(3)46(59)44(27-31)65-8/h13-15,28-31,33,37,39-40,43-44,46,48,55,59,63H,9-10,12,16-20,22-27H2,1-8H3,(H2,54,62)(H,56,61)/b15-13-,32-14+,34-28+/t31-,33+,37-,39+,40+,43+,44+,46-,48+,51+,52+,53+/m1/s1
SMILES: C1CN(CC2=CC=CC=C21)C(=O)C3=CC=C(C=C3)NC4=N[C@@H]5CS(=O)(=O)C[C@H]5S4
InChI: InChI=1S/C21H21N3O3S2/c25-20(24-10-9-14-3-1-2-4-16(14)11-24)15-5-7-17(8-6-15)22-21-23-18-12-29(26,27)13-19(18)28-21/h1-8,18-19H,9-13H2,(H,22,23)/t18-,19-/m1/s1
SMILES: C[C@H]1CC[C@@H]2[C@@H](C1)C(=O)N(C2=O)C3=CC=CC=C3OC(=O)C4=CC=CC=C4F
InChI: InChI=1S/C22H20FNO4/c1-13-10-11-14-16(12-13)21(26)24(20(14)25)18-8-4-5-9-19(18)28-22(27)15-6-2-3-7-17(15)23/h2-9,13-14,16H,10-12H2,1H3/t13-,14+,16+/m0/s1
SMILES: CN([C@H](CC1=CC=CC=C1)C(=O)NCCO)C(=O)C2=C[C@@H]3[C@H]([C@@H](C2)OC(=O)C4=CC=C(C=C4)C=CC(=O)OCC(F)(F)F)OC5(O3)CC6=CC=CC=C6C5
InChI: InChI=1S/C40H39F3N2O9/c1-45(31(36(48)44-17-18-46)19-26-7-3-2-4-8-26)37(49)30-20-32(35-33(21-30)53-39(54-35)22-28-9-5-6-10-29(28)23-39)52-38(50)27-14-11-25(12-15-27)13-16-34(47)51-24-40(41,42)43/h2-16,21,31-33,35,46H,17-20,22-24H2,1H3,(H,44,48)/t31-,32-,33-,35+/m1/s1
SMILES: C1CCC2=C(C1)C(=C(C(=S)N2[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)C#N)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C22H23ClN2O5S/c23-12-7-5-11(6-8-12)17-13-3-1-2-4-15(13)25(22(31)14(17)9-24)21-20(29)19(28)18(27)16(10-26)30-21/h5-8,16,18-21,26-29H,1-4,10H2/t16-,18+,19+,20-,21-/m1/s1
SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@](C4)(C#CC5=CC=C(C=C5)C#N)O)C)C
InChI: InChI=1S/C30H37NO2/c1-20(32)25-10-11-26-24-9-8-23-18-30(33,15-12-21-4-6-22(19-31)7-5-21)17-16-28(23,2)27(24)13-14-29(25,26)3/h4-7,23-27,33H,8-11,13-14,16-18H2,1-3H3/t23-,24+,25-,26+,27+,28+,29-,30-/m1/s1
SMILES: C[C@H]1CC[C@]2([C+]1[C@@H](C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)C)O)C
InChI: InChI=1S/C27H47O/c1-17(2)8-7-9-18(3)21-10-11-22-20-16-24(28)25-19(4)12-14-27(25,6)23(20)13-15-26(21,22)5/h17-24,28H,7-16H2,1-6H3/q+1/t18-,19+,20+,21-,22+,23+,24-,26-,27-/m1/s1
SMILES: CC1=CC(=C(S1)NC(=O)[C@H]2CC=CC[C@H]2C(=O)O)C(=O)OC
InChI: InChI=1S/C15H17NO5S/c1-8-7-11(15(20)21-2)13(22-8)16-12(17)9-5-3-4-6-10(9)14(18)19/h3-4,7,9-10H,5-6H2,1-2H3,(H,16,17)(H,18,19)/t9-,10+/m0/s1
SMILES: CC1(O[C@H]2[C@H]([C@@H](O[C@]2(O1)CCC#N)CN=[N+]=[N-])O)C
InChI: InChI=1S/C11H16N4O4/c1-10(2)18-9-8(16)7(6-14-15-13)17-11(9,19-10)4-3-5-12/h7-9,16H,3-4,6H2,1-2H3/t7-,8-,9-,11-/m0/s1
SMILES: CCOC(=O)[C@@H]1[C@@H](N1C(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C24H22N2O4/c1-2-30-24(27)23-22(19-13-15-20(16-14-19)26(28)29)25(23)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,21-23H,2H2,1H3/t22-,23-,25?/m0/s1
SMILES: CC1=CC=C(C=C1)CC2=CC=CC=C2O[C@@H]3C[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO
InChI: InChI=1S/C21H26O5/c1-13-6-8-14(9-7-13)10-15-4-2-3-5-17(15)26-18-11-16(12-22)19(23)21(25)20(18)24/h2-9,16,18-25H,10-12H2,1H3/t16-,18-,19-,20+,21+/m1/s1
SMILES: C[C@H]1C=C[C@H]([C@@H]([C@H]1O[Si](C)(C)C(C)(C)C)C)O
InChI: InChI=1S/C14H28O2Si/c1-10-8-9-12(15)11(2)13(10)16-17(6,7)14(3,4)5/h8-13,15H,1-7H3/t10-,11-,12+,13-/m0/s1
SMILES: C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)CN1C
InChI: InChI=1S/C22H31NO/c1-14-18-6-7-20-17-5-4-15-12-16(24)8-10-21(15,2)19(17)9-11-22(18,20)13-23(14)3/h8,10,12,14,17-20H,4-7,9,11,13H2,1-3H3/t14-,17+,18+,19-,20-,21-,22-/m0/s1
SMILES: CCOC1=C(C=CC(=C1)C(C)(C)C)C2=N[C@H]([C@H](N2C(=O)N3CCN(CC3)CCC(F)(F)F)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl
InChI: InChI=1S/C35H39Cl2F3N4O2/c1-5-46-29-22-25(34(2,3)4)10-15-28(29)32-41-30(23-6-11-26(36)12-7-23)31(24-8-13-27(37)14-9-24)44(32)33(45)43-20-18-42(19-21-43)17-16-35(38,39)40/h6-15,22,30-31H,5,16-21H2,1-4H3/t30-,31+/m0/s1
SMILES: C[NH+](C)CC1=CN(N=N1)[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)NCC4=CC=CC=C4
InChI: InChI=1S/C19H25N5O4/c1-23(2)9-14-10-24(22-21-14)15-11-26-18-16(12-27-17(15)18)28-19(25)20-8-13-6-4-3-5-7-13/h3-7,10,15-18H,8-9,11-12H2,1-2H3,(H,20,25)/p+1/t15-,16+,17+,18+/m0/s1
SMILES: CC(=O)O[C@H](C1=CC=CC=C1)C(=O)N2[C@@H]3[C@@H]([C@@H]4[C@H](O3)COC(O4)(C)C)OC2=O
InChI: InChI=1S/C19H21NO8/c1-10(21)25-13(11-7-5-4-6-8-11)16(22)20-17-15(27-18(20)23)14-12(26-17)9-24-19(2,3)28-14/h4-8,12-15,17H,9H2,1-3H3/t12-,13-,14+,15-,17+/m1/s1
SMILES: C[C@H]1C=C(C[C@H]2[C@H]1C(=O)N(C2=O)CC3=CN=CC=C3)C
InChI: InChI=1S/C16H18N2O2/c1-10-6-11(2)14-13(7-10)15(19)18(16(14)20)9-12-4-3-5-17-8-12/h3-6,8,11,13-14H,7,9H2,1-2H3/t11-,13-,14-/m0/s1
SMILES: CC1CCN(CC1)[C@@H]2[C@H]([C@H]3[C@@](O3)(C[C@H]4[C@H]([C@H]5C=C2C(=O)O5)C(C(=O)O4)C)C)OC(=O)C6=CC=CC=C6
InChI: InChI=1S/C28H33NO7/c1-15-9-11-29(12-10-15)22-18-13-19(33-27(18)32)21-16(2)25(30)34-20(21)14-28(3)24(36-28)23(22)35-26(31)17-7-5-4-6-8-17/h4-8,13,15-16,19-24H,9-12,14H2,1-3H3/t16?,19-,20+,21+,22+,23-,24+,28+/m1/s1
SMILES: CC1=C(NC2=C1C[C@]3([C@H]4CC5=CC=CC=C5[C@]3(C2)CCN4)O)C(=O)N(C(C)C)C(C)C
InChI: InChI=1S/C26H35N3O2/c1-15(2)29(16(3)4)24(30)23-17(5)19-13-26(31)22-12-18-8-6-7-9-20(18)25(26,10-11-27-22)14-21(19)28-23/h6-9,15-16,22,27-28,31H,10-14H2,1-5H3/t22-,25-,26-/m1/s1
SMILES: CC1=CC=C(C=C1)CN([C@@H]2C=C([C@H]3[C@@H]([C@H]2O)OC4=CC=CC=C34)C(=O)NCCO)C(=O)C
InChI: InChI=1S/C25H28N2O5/c1-15-7-9-17(10-8-15)14-27(16(2)29)20-13-19(25(31)26-11-12-28)22-18-5-3-4-6-21(18)32-24(22)23(20)30/h3-10,13,20,22-24,28,30H,11-12,14H2,1-2H3,(H,26,31)/t20-,22+,23+,24+/m1/s1
SMILES: CCOC(=O)CC(=O)N1[C@@H](CO[C@@H]1[C@H]2[C@@H](O2)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C22H23NO5/c1-2-26-19(25)13-18(24)23-17(15-9-5-3-6-10-15)14-27-22(23)21-20(28-21)16-11-7-4-8-12-16/h3-12,17,20-22H,2,13-14H2,1H3/t17-,20-,21+,22+/m0/s1
SMILES: C1CCN2[C@@H](C1)[C@H](OC2=O)C3=CC(=NC4=C3C=CC=C4C(F)(F)F)C(F)(F)F
InChI: InChI=1S/C18H14F6N2O2/c19-17(20,21)11-5-3-4-9-10(8-13(18(22,23)24)25-14(9)11)15-12-6-1-2-7-26(12)16(27)28-15/h3-5,8,12,15H,1-2,6-7H2/t12-,15+/m0/s1
SMILES: C[C@@]1/2CCC3(C[C@@]1(C(=O)CC([C@H](/C=C2)O[Si](C)(C)C(C)(C)C)(C)C)O)OCCO3
InChI: InChI=1S/C23H40O5Si/c1-19(2,3)29(7,8)28-18-9-10-21(6)11-12-22(26-13-14-27-22)16-23(21,25)17(24)15-20(18,4)5/h9-10,18,25H,11-16H2,1-8H3/b10-9-/t18-,21+,23-/m0/s1
SMILES: CC(C)(C)OC(=O)N1C[C@@H]([C@@H]([C@H]1C2=CC=CO2)O)O
InChI: InChI=1S/C13H19NO5/c1-13(2,3)19-12(17)14-7-8(15)11(16)10(14)9-5-4-6-18-9/h4-6,8,10-11,15-16H,7H2,1-3H3/t8-,10+,11-/m0/s1
SMILES: COC(=O)[C@@]1(C[C@H]1C(=O)NO)C2=CC(=CC=C2)OCCC3=CC=CC4=CC=CC=C43
InChI: InChI=1S/C24H23NO5/c1-29-23(27)24(15-21(24)22(26)25-28)18-9-5-10-19(14-18)30-13-12-17-8-4-7-16-6-2-3-11-20(16)17/h2-11,14,21,28H,12-13,15H2,1H3,(H,25,26)/t21-,24-/m0/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)C5=NC6=CC=CC=C6N=C5)CN7CC8(CC7CC(C8)(C)C)C
InChI: InChI=1S/C45H50N4O4/c1-29-40(25-49-28-45(4)22-36(49)21-44(2,3)27-45)52-43(53-41(29)32-17-15-30(26-50)16-18-32)35-12-8-11-34(20-35)33-10-7-9-31(19-33)23-47-42(51)39-24-46-37-13-5-6-14-38(37)48-39/h5-20,24,29,36,40-41,43,50H,21-23,25-28H2,1-4H3,(H,47,51)/t29-,36?,40+,41+,43+,45?/m0/s1
SMILES: CCC[N@@+]12CC[C@@]34[C@@H]1C[C@@H](/C(=C/C)/C2)C(=C3NC5=C4C=CC=C5O)C=O
InChI: InChI=1S/C22H26N2O2/c1-3-9-24-10-8-22-17-6-5-7-18(26)20(17)23-21(22)16(13-25)15(11-19(22)24)14(4-2)12-24/h4-7,13,15,19H,3,8-12H2,1-2H3,(H-,23,25,26)/p+1/b14-4+/t15-,19-,22+,24-/m0/s1
SMILES: CCCCN1[C@H]([C@@H](CCC1=O)C(=O)O[C@@H](C)C(=O)NCC)C2=CC=C(C=C2)OC
InChI: InChI=1S/C22H32N2O5/c1-5-7-14-24-19(25)13-12-18(22(27)29-15(3)21(26)23-6-2)20(24)16-8-10-17(28-4)11-9-16/h8-11,15,18,20H,5-7,12-14H2,1-4H3,(H,23,26)/t15-,18+,20-/m0/s1
SMILES: CC(C)[C@@]12CC[C@@](O1)([C@@H](C2)OC3=C(C(=CC=C3)Cl)CNC(=O)[C@@H]4C[C@H]4C(=O)O)C
InChI: InChI=1S/C22H28ClNO5/c1-12(2)22-8-7-21(3,29-22)18(10-22)28-17-6-4-5-16(23)15(17)11-24-19(25)13-9-14(13)20(26)27/h4-6,12-14,18H,7-11H2,1-3H3,(H,24,25)(H,26,27)/t13-,14-,18-,21-,22+/m1/s1
SMILES: C1C=C[C@H]2[C@@H]1[C@@H](NC3=C2C=CC=C3C(=O)O)C4=CC=C(C=C4)Br
InChI: InChI=1S/C19H16BrNO2/c20-12-9-7-11(8-10-12)17-14-4-1-3-13(14)15-5-2-6-16(19(22)23)18(15)21-17/h1-3,5-10,13-14,17,21H,4H2,(H,22,23)/t13-,14+,17-/m0/s1
SMILES: C1=CC=C(C=C1)CC[C@@H]2[C@H](C(=O)N2CC3=CC=CC=C3)N=[N+]=[N-]
InChI: InChI=1S/C18H18N4O/c19-21-20-17-16(12-11-14-7-3-1-4-8-14)22(18(17)23)13-15-9-5-2-6-10-15/h1-10,16-17H,11-13H2/t16-,17-/m1/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl
InChI: InChI=1S/C17H21ClN2O5/c1-10-4-3-5-15(11(10)2)19-16(21)9-25-17(22)13-8-12(20(23)24)6-7-14(13)18/h6-8,10-11,15H,3-5,9H2,1-2H3,(H,19,21)/t10-,11-,15+/m1/s1
SMILES: C1CC1(C2=CC=CC=C2)C(=O)N(CCN3CCOCC3)C[C@H]4C[C@H]5C[C@@H]4C=C5
InChI: InChI=1S/C24H32N2O2/c27-23(24(8-9-24)22-4-2-1-3-5-22)26(11-10-25-12-14-28-15-13-25)18-21-17-19-6-7-20(21)16-19/h1-7,19-21H,8-18H2/t19-,20+,21-/m1/s1
SMILES: CC(C)(C)N1CCN(CC1)C(=O)COC2=CC=C(C=C2)S(=O)(=O)C[C@@H]3CCCC[C@H]3C(=O)NCC#N
InChI: InChI=1S/C26H38N4O5S/c1-26(2,3)30-16-14-29(15-17-30)24(31)18-35-21-8-10-22(11-9-21)36(33,34)19-20-6-4-5-7-23(20)25(32)28-13-12-27/h8-11,20,23H,4-7,13-19H2,1-3H3,(H,28,32)/t20-,23+/m0/s1
SMILES: CC[C@]1([C@H]2[C@@H]([C@@H]([NH2+]1)C3=CC=CO3)C(=O)N(C2=O)C4=CC=C(C=C4)C)C(=O)OCC
InChI: InChI=1S/C22H24N2O5/c1-4-22(21(27)28-5-2)17-16(18(23-22)15-7-6-12-29-15)19(25)24(20(17)26)14-10-8-13(3)9-11-14/h6-12,16-18,23H,4-5H2,1-3H3/p+1/t16-,17-,18-,22-/m0/s1
SMILES: C[C@@]1([C@](N(C(=O)O1)CCC2=CC(=C(C=C2)OC)OC)(C)O)CCC3=CC=CC=C3
InChI: InChI=1S/C23H29NO5/c1-22(14-12-17-8-6-5-7-9-17)23(2,26)24(21(25)29-22)15-13-18-10-11-19(27-3)20(16-18)28-4/h5-11,16,26H,12-15H2,1-4H3/t22-,23-/m0/s1