EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CCC1=C2C(=CC=C1)C(=CN2)C(=O)COC(=O)[C@H](C)N3C(=O)[C@@H]4CC=CC[C@@H]4C3=O
InChI: InChI=1S/C23H24N2O5/c1-3-14-7-6-10-15-18(11-24-20(14)15)19(26)12-30-23(29)13(2)25-21(27)16-8-4-5-9-17(16)22(25)28/h4-7,10-11,13,16-17,24H,3,8-9,12H2,1-2H3/t13-,16-,17+/m0/s1
SMILES: C[C@@]12CC[C@@](C1(C)C)(OC2=O)C(=O)O[C@@H]3[C@@H]4C([C@@H]5[C@H](C3OC(O4)O5)OC(=O)[C@]67CC[C@](C6(C)C)(C(=O)O7)C)O
InChI: InChI=1S/C27H34O12/c1-22(2)24(5)7-9-26(22,38-17(24)29)19(31)33-14-12-11(28)13-15(16(14)37-21(35-12)36-13)34-20(32)27-10-8-25(6,18(30)39-27)23(27,3)4/h11-16,21,28H,7-10H2,1-6H3/t11?,12-,13+,14-,15-,16?,21?,24+,25+,26-,27-/m1/s1
SMILES: CC1(O[C@@H]([C@H](O1)/C=C/C/C=C/O[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C23H46O4Si2/c1-21(2,3)28(9,10)24-17-15-13-14-16-19-20(27-23(7,8)26-19)18-25-29(11,12)22(4,5)6/h14-17,19-20H,13,18H2,1-12H3/b16-14+,17-15+/t19-,20-/m1/s1
SMILES: C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)C(C)C
InChI: InChI=1S/C17H26O5/c1-9(2)13-12-6-5-10(3)11-7-8-16(4)20-15(19-14(13)18)17(11,12)22-21-16/h9-13,15H,5-8H2,1-4H3/t10-,11+,12+,13-,15-,16-,17-/m1/s1
SMILES: CCOC(=O)CNC(=O)NCC1=CC(=CC=C1)C2=CC=C(C=C2)[C@@H]3O[C@@H]([C@@H]([C@@H](O3)C4=CC=C(C=C4)CO)C)CN5CCC6=CC(=C(C=C6C5)OC)OC
InChI: InChI=1S/C42H49N3O8/c1-5-51-39(47)23-44-42(48)43-22-29-7-6-8-33(19-29)30-13-15-32(16-14-30)41-52-38(27(2)40(53-41)31-11-9-28(26-46)10-12-31)25-45-18-17-34-20-36(49-3)37(50-4)21-35(34)24-45/h6-16,19-21,27,38,40-41,46H,5,17-18,22-26H2,1-4H3,(H2,43,44,48)/t27-,38+,40+,41+/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)(C(=O)OC)SC2=CC=C(C=C2)NC(=O)C)OC(=O)C
InChI: InChI=1S/C28H36N2O13S/c1-14(31)29-20-8-10-21(11-9-20)44-28(27(37)38-7)12-22(40-17(4)34)24(30-15(2)32)26(43-28)25(42-19(6)36)23(41-18(5)35)13-39-16(3)33/h8-11,22-26H,12-13H2,1-7H3,(H,29,31)(H,30,32)/t22-,23+,24+,25+,26+,28-/m0/s1
SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)N1C[C@@H]2CCN([C@@H]2C1=O)C(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)CCCCNC(=O)OC(C)(C)C
InChI: InChI=1S/C45H65N7O8S/c1-29(2)25-36(41(56)49-33(39(46)54)21-24-61-6)52-28-32-20-23-51(38(32)43(52)58)42(57)35(27-31-17-11-8-12-18-31)50-40(55)34(26-30-15-9-7-10-16-30)48-37(53)19-13-14-22-47-44(59)60-45(3,4)5/h7-12,15-18,29,32-36,38H,13-14,19-28H2,1-6H3,(H2,46,54)(H,47,59)(H,48,53)(H,49,56)(H,50,55)/t32-,33-,34-,35-,36-,38-/m0/s1
SMILES: CC(C)(C)OC(=O)N1C[C@H]([C@@H](C1)C(=O)[O-])C2=CSC=C2
InChI: InChI=1S/C14H19NO4S/c1-14(2,3)19-13(18)15-6-10(9-4-5-20-8-9)11(7-15)12(16)17/h4-5,8,10-11H,6-7H2,1-3H3,(H,16,17)/p-1/t10-,11+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C/C(=N/OC5=C(C=C(C=C5)[N+](=O)[O-])[N+](=O)[O-])/CC[C@]34C
InChI: InChI=1S/C25H31N3O6/c1-24-11-9-16(26-34-22-7-4-17(27(30)31)14-21(22)28(32)33)13-15(24)3-5-18-19-6-8-23(29)25(19,2)12-10-20(18)24/h4,7,13-14,18-20,23,29H,3,5-6,8-12H2,1-2H3/b26-16+/t18-,19-,20-,23-,24-,25-/m0/s1
SMILES: C1C[C@@H]2[C@H](C(=O)C1)OC(=C2C(=O)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C21H18O3/c22-17-13-7-12-16-18(19(23)14-8-3-1-4-9-14)20(24-21(16)17)15-10-5-2-6-11-15/h1-6,8-11,16,21H,7,12-13H2/t16-,21+/m0/s1
SMILES: CC1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H](C2=O)N(N=C3C(=O)C)C4=C(C(=CC=C4)Cl)C
InChI: InChI=1S/C21H18ClN3O3/c1-11-7-9-14(10-8-11)24-20(27)17-18(13(3)26)23-25(19(17)21(24)28)16-6-4-5-15(22)12(16)2/h4-10,17,19H,1-3H3/t17-,19+/m1/s1
SMILES: CC1=CC=C(C=C1)N2[C@@H]([C@@H](C3=CC=CC=C3C2=O)C(=O)O)C4=CC=C(C=C4)OC
InChI: InChI=1S/C24H21NO4/c1-15-7-11-17(12-8-15)25-22(16-9-13-18(29-2)14-10-16)21(24(27)28)19-5-3-4-6-20(19)23(25)26/h3-14,21-22H,1-2H3,(H,27,28)/t21-,22-/m1/s1
SMILES: COC(=O)[C@H]1[C@@H]([C@H]1C(=O)C2=CC=C(C=C2)Cl)C3=CC=CC=C3
InChI: InChI=1S/C18H15ClO3/c1-22-18(21)16-14(11-5-3-2-4-6-11)15(16)17(20)12-7-9-13(19)10-8-12/h2-10,14-16H,1H3/t14-,15-,16+/m1/s1
SMILES: C[C@H](COCC1=CC=C(C=C1)OC)[C@H]2CCC3=C4[C@H](CC[C@]23C)[C@]5([C@H](C[C@@H](C([C@H]5CC4=O)(C)C)[Si](C)(C)C6=CC=CC=C6)OC(=S)SC)COC(=S)SC
InChI: InChI=1S/C44H60O5S4Si/c1-28(25-47-26-29-15-17-30(46-5)18-16-29)32-19-20-33-39-34(21-22-43(32,33)4)44(27-48-40(50)52-6)36(23-35(39)45)42(2,3)38(24-37(44)49-41(51)53-7)54(8,9)31-13-11-10-12-14-31/h10-18,28,32,34,36-38H,19-27H2,1-9H3/t28-,32-,34+,36-,37+,38+,43-,44-/m1/s1
SMILES: CC1=C(C(=NN1C2=CC(=CC=C2)OC)C)CCC(=O)N3CC[C@@H]4CCCC[C@@H]4C3
InChI: InChI=1S/C24H33N3O2/c1-17-23(18(2)27(25-17)21-9-6-10-22(15-21)29-3)11-12-24(28)26-14-13-19-7-4-5-8-20(19)16-26/h6,9-10,15,19-20H,4-5,7-8,11-14,16H2,1-3H3/t19-,20+/m0/s1
SMILES: C1CC[C@H]([C@H](C1)C(=O)NC2=CC=C(C=C2)C(=O)N3CCCC4=CC=CC=C43)C(=O)O
InChI: InChI=1S/C24H26N2O4/c27-22(19-8-2-3-9-20(19)24(29)30)25-18-13-11-17(12-14-18)23(28)26-15-5-7-16-6-1-4-10-21(16)26/h1,4,6,10-14,19-20H,2-3,5,7-9,15H2,(H,25,27)(H,29,30)/t19-,20+/m0/s1
SMILES: CC(C)CN1C[C@@]23C=C[C@@H](O2)[C@@H]([C@@H]3C1=O)C(=O)OC
InChI: InChI=1S/C14H19NO4/c1-8(2)6-15-7-14-5-4-9(19-14)10(13(17)18-3)11(14)12(15)16/h4-5,8-11H,6-7H2,1-3H3/t9-,10+,11-,14-/m1/s1
SMILES: CC1(CC2=C([C@H]([C@@H]3C(=N2)C4=CC=CC=C4C3=O)C5=CC=C(C=C5)F)C(=O)C1)C
InChI: InChI=1S/C24H20FNO2/c1-24(2)11-17-20(18(27)12-24)19(13-7-9-14(25)10-8-13)21-22(26-17)15-5-3-4-6-16(15)23(21)28/h3-10,19,21H,11-12H2,1-2H3/t19-,21-/m1/s1
SMILES: C[C@]12CC=C3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@@]43CCOS(=O)(=O)C
InChI: InChI=1S/C21H28O5S/c1-20-9-8-18-16(17(20)5-6-19(20)23)4-3-14-13-15(22)7-10-21(14,18)11-12-26-27(2,24)25/h8,13,16-17H,3-7,9-12H2,1-2H3/t16-,17-,20-,21+/m0/s1
SMILES: C=CCO[C@@]12[C@H](CC(=NOCC3=CC=CC=C3)C4=C[C@@H]([C@H]([C@@H]([C@@H]41)C5=C(O2)C=CC(=C5)OC6=CC=C(C=C6)C7=CC=CC=C7)CCCCO)CCCCO)N(CC8=CC=C(C=C8)F)C(=O)C9CC9
InChI: InChI=1S/C57H61FN2O7/c1-2-33-64-57-53(60(56(63)43-21-22-43)37-39-19-25-45(58)26-20-39)36-51(59-65-38-40-13-5-3-6-14-40)49-34-44(17-9-11-31-61)48(18-10-12-32-62)54(55(49)57)50-35-47(29-30-52(50)67-57)66-46-27-23-42(24-28-46)41-15-7-4-8-16-41/h2-8,13-16,19-20,23-30,34-35,43-44,48,53-55,61-62H,1,9-12,17-18,21-22,31-33,36-38H2/t44-,48+,53-,54+,55+,57+/m0/s1
SMILES: CC(=O)NC1=CC=C(C=C1)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI: InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14?/m0/s1
SMILES: CC1=C([C@H]([C@H]2C(=N1)CCCC2=O)C3=CC4=C(C=C3)OCO4)C(=O)NC5=NC=C(C=C5)Br
InChI: InChI=1S/C23H20BrN3O4/c1-12-20(23(29)27-19-8-6-14(24)10-25-19)21(22-15(26-12)3-2-4-16(22)28)13-5-7-17-18(9-13)31-11-30-17/h5-10,21-22H,2-4,11H2,1H3,(H,25,27,29)/t21-,22+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC=O)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C15H20O11/c1-7(17)21-5-11-12(23-8(2)18)13(24-9(3)19)14(25-10(4)20)15(26-11)22-6-16/h6,11-15H,5H2,1-4H3/t11-,12-,13+,14-,15-/m1/s1
SMILES: CC(C)CN1C(=O)N(CC12CC3CCC(C2)N3C[C@H]4CN(C[C@@H]4C5=CC=CC=C5)C(=O)CC(C)(C)C)CCOC
InChI: InChI=1S/C33H52N4O3/c1-24(2)19-37-31(39)34(14-15-40-6)23-33(37)16-27-12-13-28(17-33)36(27)21-26-20-35(30(38)18-32(3,4)5)22-29(26)25-10-8-7-9-11-25/h7-11,24,26-29H,12-23H2,1-6H3/t26-,27?,28?,29-,33?/m1/s1
SMILES: CO[C@@H]1[C@H]([C@@H](O[C@@H]1C(=O)O)OCC2=CC=CC=C2)OC
InChI: InChI=1S/C14H18O6/c1-17-10-11(13(15)16)20-14(12(10)18-2)19-8-9-6-4-3-5-7-9/h3-7,10-12,14H,8H2,1-2H3,(H,15,16)/t10-,11-,12+,14+/m0/s1
SMILES: CC(=O)[O-].C[C@@]1(CC[C@@H](C[C@@H]1CNCC2=CC=CO2)O)C3CC[C@@]4(C([C@H]3O)CCC4=C)C.[NH4+]
InChI: InChI=1S/C24H37NO3.C2H4O2.H3N/c1-16-6-7-20-22(27)21(9-11-23(16,20)2)24(3)10-8-18(26)13-17(24)14-25-15-19-5-4-12-28-19;1-2(3)4;/h4-5,12,17-18,20-22,25-27H,1,6-11,13-15H2,2-3H3;1H3,(H,3,4);1H3/t17-,18+,20?,21?,22-,23+,24+;;/m1../s1
SMILES: CCC(=O)C1=C([C@H]2[C@@]34CCN([C@@H]([C@@H]3C1)CC5=C4C(=C(C=C5)OC)O2)C)O
InChI: InChI=1S/C21H25NO4/c1-4-15(23)12-10-13-14-9-11-5-6-16(25-3)19-17(11)21(13,7-8-22(14)2)20(26-19)18(12)24/h5-6,13-14,20,24H,4,7-10H2,1-3H3/t13-,14+,20-,21-/m0/s1
SMILES: C[C@H]1[C@H](CC2[C@@]([C@@H]1OC(=O)C)(C2(C)C)[Si](C)(C)CC=C)OC(=O)C
InChI: InChI=1S/C19H32O4Si/c1-9-10-24(7,8)19-16(18(19,5)6)11-15(22-13(3)20)12(2)17(19)23-14(4)21/h9,12,15-17H,1,10-11H2,2-8H3/t12-,15-,16?,17+,19+/m0/s1
SMILES: C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)OC(=O)NC3=CC=CC4=CC=CC=C43)NC(=O)C5=CC=CS5
InChI: InChI=1S/C22H20N2O5S/c25-21(18-9-4-10-30-18)23-16-11-27-20-17(12-28-19(16)20)29-22(26)24-15-8-3-6-13-5-1-2-7-14(13)15/h1-10,16-17,19-20H,11-12H2,(H,23,25)(H,24,26)/t16-,17+,19+,20+/m0/s1
SMILES: C1CCC(CC1)[C@H](C(=O)O)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)C5=CC(=NN5)C6=CC=CC7=CC=CC=C76
InChI: InChI=1S/C37H44N4O2/c42-37(43)36(29-13-5-2-6-14-29)41-24-30(33(25-41)27-10-3-1-4-11-27)23-40-20-18-28(19-21-40)34-22-35(39-38-34)32-17-9-15-26-12-7-8-16-31(26)32/h1,3-4,7-12,15-17,22,28-30,33,36H,2,5-6,13-14,18-21,23-25H2,(H,38,39)(H,42,43)/t30-,33+,36+/m0/s1
SMILES: CC1=NC2=CC=CC=C2N1C3CC4CCC(C3)N4C[C@@H]5C[C@@]5(CN(C)C(=O)C6CCCC6)C7=CC(=CC=C7)Cl
InChI: InChI=1S/C33H41ClN4O/c1-22-35-30-12-5-6-13-31(30)38(22)29-17-27-14-15-28(18-29)37(27)20-25-19-33(25,24-10-7-11-26(34)16-24)21-36(2)32(39)23-8-3-4-9-23/h5-7,10-13,16,23,25,27-29H,3-4,8-9,14-15,17-21H2,1-2H3/t25-,27?,28?,29?,33+/m0/s1
SMILES: CN1C2CCC1[C@H]([C@@H](C2)C3=CC(=C(C=C3)Cl)Cl)C(=O)O
InChI: InChI=1S/C15H17Cl2NO2/c1-18-9-3-5-13(18)14(15(19)20)10(7-9)8-2-4-11(16)12(17)6-8/h2,4,6,9-10,13-14H,3,5,7H2,1H3,(H,19,20)/t9?,10-,13?,14-/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2NC)O)CCC4=C3C=CC(=C4)OC(=O)C(C)(C)C
InChI: InChI=1S/C24H35NO3/c1-23(2,3)22(27)28-15-7-9-16-14(12-15)6-8-18-17(16)10-11-24(4)19(18)13-20(26)21(24)25-5/h7,9,12,17-21,25-26H,6,8,10-11,13H2,1-5H3/t17-,18-,19+,20-,21+,24+/m1/s1
SMILES: CC1=NO[C@@H]2[C@H]1C[C@]3(C2)C(=O)N(C(=O)N3)C4=CC=C(C=C4)F
InChI: InChI=1S/C15H14FN3O3/c1-8-11-6-15(7-12(11)22-18-8)13(20)19(14(21)17-15)10-4-2-9(16)3-5-10/h2-5,11-12H,6-7H2,1H3,(H,17,21)/t11-,12-,15-/m0/s1
SMILES: C[C@@]1(CC[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2(O1)C)(C)C)C)CO
InChI: InChI=1S/C19H34O2/c1-16(2)9-6-10-18(4)14(16)8-12-19(5)15(18)7-11-17(3,13-20)21-19/h14-15,20H,6-13H2,1-5H3/t14-,15+,17+,18-,19+/m0/s1
SMILES: CCOP(=O)([C@H]([C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=CC(=NC2=O)NC(=O)C)O)O)O)OCC
InChI: InChI=1S/C15H24N3O9P/c1-4-25-28(24,26-5-2)14(22)12-10(20)11(21)13(27-12)18-7-6-9(16-8(3)19)17-15(18)23/h6-7,10-14,20-22H,4-5H2,1-3H3,(H,16,17,19,23)/t10-,11-,12-,13+,14+/m0/s1
SMILES: CO[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OCC2=CC=CC=C2)O)N3C=CC4=C3C(=CC=C4)Cl)COCC5=CC=CC=C5
InChI: InChI=1S/C29H30ClNO5/c1-33-27-24(19-34-17-20-9-4-2-5-10-20)36-29(31-16-15-22-13-8-14-23(30)25(22)31)26(32)28(27)35-18-21-11-6-3-7-12-21/h2-16,24,26-29,32H,17-19H2,1H3/t24-,26-,27-,28-,29-/m1/s1
SMILES: CC(C1=CC(=C(C=C1[N+](=O)[O-])OC)OC)OP(=O)(O)O[C@@H]2[C@@H]([C@H](O[C@H]2N3C=NC4=C(N=CN=C43)N)COP(=O)(O)OP(=O)([O-])OC[C@@H]5[C@H]([C@H]([C@@H](O5)[N+]6=CC=CC(=C6)C(=O)N)O)O)O
InChI: InChI=1S/C31H39N8O21P3/c1-14(16-7-18(52-2)19(53-3)8-17(16)39(44)45)58-63(50,51)59-26-24(41)21(57-31(26)38-13-36-22-27(32)34-12-35-29(22)38)11-55-62(48,49)60-61(46,47)54-10-20-23(40)25(42)30(56-20)37-6-4-5-15(9-37)28(33)43/h4-9,12-14,20-21,23-26,30-31,40-42H,10-11H2,1-3H3,(H6-,32,33,34,35,43,46,47,48,49,50,51)/t14?,20-,21-,23-,24-,25-,26-,30-,31-/m1/s1
SMILES: CCCCCC(=O)/C=C/[C@H]1[C@H](C[C@H](O1)[C@@H](C/C=C\CCCC#N)O[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)O[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C(C)(C)C
InChI: InChI=1S/C52H67NO4Si2/c1-8-9-17-28-42(54)38-39-47-50(57-59(52(5,6)7,45-33-22-15-23-34-45)46-35-24-16-25-36-46)41-49(55-47)48(37-26-11-10-12-27-40-53)56-58(51(2,3)4,43-29-18-13-19-30-43)44-31-20-14-21-32-44/h11,13-16,18-26,29-36,38-39,47-50H,8-10,12,17,27-28,37,41H2,1-7H3/b26-11-,39-38+/t47-,48+,49-,50-/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OS(=O)(=O)O)CCC4=C3C=CC(=C4O)O
InChI: InChI=1S/C18H24O6S/c1-18-9-8-11-10-4-6-15(19)17(20)13(10)3-2-12(11)14(18)5-7-16(18)24-25(21,22)23/h4,6,11-12,14,16,19-20H,2-3,5,7-9H2,1H3,(H,21,22,23)/t11-,12-,14+,16+,18+/m1/s1
SMILES: C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4([C@H]3CC[C@@]2([C@]1(C)C(=O)C)C)C
InChI: InChI=1S/C23H32O2/c1-14-12-20-18-7-6-16-13-17(25)8-10-21(16,3)19(18)9-11-22(20,4)23(14,5)15(2)24/h8,10,13-14,18-20H,6-7,9,11-12H2,1-5H3/t14-,18-,19-,20+,21-,22-,23-/m0/s1
SMILES: [Li+].CC(C)([C@H]1CCCC[C@@H]1O/C(=C/P(=O)(OC)OC)/[O-])C2=CC=CC=C2
InChI: InChI=1S/C19H29O5P.Li/c1-19(2,15-10-6-5-7-11-15)16-12-8-9-13-17(16)24-18(20)14-25(21,22-3)23-4;/h5-7,10-11,14,16-17,20H,8-9,12-13H2,1-4H3;/q;+1/p-1/b18-14+;/t16-,17-;/m0./s1
SMILES: C[N+]1(CC[C@@H](O1)/C=C/C2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OCF)/C4=NSC(=N4)N)SC2)C(=O)[O-])C
InChI: InChI=1S/C19H22FN7O6S2/c1-27(2)6-5-10(33-27)4-3-9-7-34-17-12(16(29)26(17)13(9)18(30)31)22-15(28)11(24-32-8-20)14-23-19(21)35-25-14/h3-4,10,12,17H,5-8H2,1-2H3,(H3-,21,22,23,25,28,30,31)/b4-3+,24-11-/t10-,12+,17+/m0/s1
SMILES: CCCCOC(=O)/C/1=C/[C@@H]2[C@H](CC=C([C@@H]2C[C@@H]([C@@]3(C=C[C@]1(O3)OC)C)OC(=O)/C=C/C4=CN(C=N4)C)C)C(C)C
InChI: InChI=1S/C32H44N2O6/c1-8-9-16-38-30(36)27-17-26-24(21(2)3)12-10-22(4)25(26)18-28(31(5)14-15-32(27,37-7)40-31)39-29(35)13-11-23-19-34(6)20-33-23/h10-11,13-15,17,19-21,24-26,28H,8-9,12,16,18H2,1-7H3/b13-11+,27-17-/t24-,25+,26-,28+,31+,32-/m1/s1
SMILES: CC1=C[C@@H]2[C@](CC1)([C@]3([C@H](C[C@H]([C@]34CO4)O2)OC(=O)/C=C/C=C/C(C(C)O)OCCC5=CC(=O)OC5)C)CO
InChI: InChI=1S/C29H38O9/c1-18-8-10-28(16-30)23(12-18)37-24-14-22(27(28,3)29(24)17-36-29)38-25(32)7-5-4-6-21(19(2)31)34-11-9-20-13-26(33)35-15-20/h4-7,12-13,19,21-24,30-31H,8-11,14-17H2,1-3H3/b6-4+,7-5+/t19?,21?,22-,23+,24+,27+,28+,29+/m0/s1
SMILES: CC1=CC=C(C=C1)S[C@@H]2[C@@H]3CN([C@H]2C=C3)C(=O)OC(C)(C)C
InChI: InChI=1S/C18H23NO2S/c1-12-5-8-14(9-6-12)22-16-13-7-10-15(16)19(11-13)17(20)21-18(2,3)4/h5-10,13,15-16H,11H2,1-4H3/t13-,15-,16+/m0/s1
SMILES: CC[C@]1(CC[C@H]2[C@H](C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)OC)C)C
InChI: InChI=1S/C21H36O2/c1-6-19(2)13-10-16-15(14-19)8-9-17-20(16,3)11-7-12-21(17,4)18(22)23-5/h15-17H,6-14H2,1-5H3/t15-,16-,17+,19-,20+,21+/m0/s1
SMILES: C[C@]12CCC(=O)C=C1C[C@H]([C@@]3([C@]24[C@H](O4)C[C@]5([C@H]3CC[C@]5(CCC(=O)O)O)C)C)C(=O)OC
InChI: InChI=1S/C25H34O7/c1-21-8-5-15(26)11-14(21)12-16(20(29)31-4)23(3)17-6-9-24(30,10-7-19(27)28)22(17,2)13-18-25(21,23)32-18/h11,16-18,30H,5-10,12-13H2,1-4H3,(H,27,28)/t16-,17+,18+,21-,22-,23-,24+,25-/m0/s1
SMILES: C[C@]12CC[C@@H]3[C@]4(CCC(C[C@]45C=C[C@@]3([C@@H]1CC[C@]2(CN6CCC(CC6)CC7=CC=CC=C7)O)C(=C5)C(=O)C8=CC(=C(C=C8)F)F)O)C
InChI: InChI=1S/C41H49F2NO3/c1-37-15-10-30(45)24-39(37)18-19-41(31(25-39)36(46)29-8-9-32(42)33(43)23-29)34(37)11-16-38(2)35(41)12-17-40(38,47)26-44-20-13-28(14-21-44)22-27-6-4-3-5-7-27/h3-9,18-19,23,25,28,30,34-35,45,47H,10-17,20-22,24,26H2,1-2H3/t30?,34-,35-,37-,38+,39+,40-,41-/m1/s1
SMILES: CC[C@@H]1[C@@H]2C=CC=C[C@H]2[C@H]1OC(=O)/C=C/C=C\C
InChI: InChI=1S/C16H20O2/c1-3-5-6-11-15(17)18-16-12(4-2)13-9-7-8-10-14(13)16/h3,5-14,16H,4H2,1-2H3/b5-3-,11-6+/t12-,13+,14-,16+/m1/s1
SMILES: C1[C@H](C[C@@H]([C@H]1O)OCC2=CC=CC=C2)N3C=NC4=C3N=C(N=C4OCC5=CC=CC=C5)N
InChI: InChI=1S/C24H25N5O3/c25-24-27-22-21(23(28-24)32-14-17-9-5-2-6-10-17)26-15-29(22)18-11-19(30)20(12-18)31-13-16-7-3-1-4-8-16/h1-10,15,18-20,30H,11-14H2,(H2,25,27,28)/t18-,19+,20+/m1/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)NC(=O)N[C@@H](CC4=CC=CC=C4)C(=O)OC)CN5CCC6(CC5)C(=O)NCN6C7=CC=CC=C7
InChI: InChI=1S/C43H49N5O7/c1-29-37(26-47-22-20-43(21-23-47)41(51)44-28-48(43)35-14-7-4-8-15-35)54-40(55-38(29)32-18-16-31(27-49)17-19-32)33-12-9-13-34(25-33)45-42(52)46-36(39(50)53-2)24-30-10-5-3-6-11-30/h3-19,25,29,36-38,40,49H,20-24,26-28H2,1-2H3,(H,44,51)(H2,45,46,52)/t29-,36+,37+,38+,40+/m1/s1
SMILES: C[C@@]12[C@@H](CC[C@@H]1OCOCCOC)C[C@H]3[C@@H]2CC(C3)(C)C
InChI: InChI=1S/C18H32O3/c1-17(2)10-13-9-14-5-6-16(18(14,3)15(13)11-17)21-12-20-8-7-19-4/h13-16H,5-12H2,1-4H3/t13-,14+,15+,16+,18+/m1/s1
SMILES: C1C=C[C@@H]2[C@H]1[C@H](NC3=C2C=C(C=C3)C(=O)O)C4=CC(=CC=C4)OC5CSC5
InChI: InChI=1S/C22H21NO3S/c24-22(25)14-7-8-20-19(10-14)17-5-2-6-18(17)21(23-20)13-3-1-4-15(9-13)26-16-11-27-12-16/h1-5,7-10,16-18,21,23H,6,11-12H2,(H,24,25)/t17-,18+,21-/m1/s1
SMILES: C[C@@H](C1=CC=CC=C1)NC(=O)[C@@H]([C@H]2[C@@H](NC2=O)OC(=O)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C21H32N2O5Si/c1-13(15-11-9-8-10-12-15)22-19(26)17(28-29(6,7)21(3,4)5)16-18(25)23-20(16)27-14(2)24/h8-13,16-17,20H,1-7H3,(H,22,26)(H,23,25)/t13-,16+,17+,20-/m0/s1
SMILES: CCCCCCCCOC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI: InChI=1S/C20H32O7/c1-2-3-4-5-6-7-12-25-14-8-10-15(11-9-14)26-20-19(24)18(23)17(22)16(13-21)27-20/h8-11,16-24H,2-7,12-13H2,1H3/t16-,17-,18+,19-,20-/m1/s1
SMILES: CCOC(=O)[C@H]1C=CN([C@@H]2[C@H]1CC3=CC=CC=C23)S(=O)(=O)C4=CC=CC=C4
InChI: InChI=1S/C21H21NO4S/c1-2-26-21(23)18-12-13-22(27(24,25)16-9-4-3-5-10-16)20-17-11-7-6-8-15(17)14-19(18)20/h3-13,18-20H,2,14H2,1H3/t18-,19-,20-/m0/s1
SMILES: CC(C)(C)ON=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)SC)CCCCO)CCCCO)OCC=C)N(CC6=CC=CC7=CC=CC=C76)C(=O)CCC8CCCC8
InChI: InChI=1S/C57H72N2O7S/c1-6-34-63-57-52(59(53(62)31-24-39-16-7-8-17-39)38-42-21-15-20-40-18-9-10-22-46(40)42)37-50(58-66-56(2,3)4)48-35-41(19-11-13-32-60)47(23-12-14-33-61)54(55(48)57)49-36-44(27-30-51(49)65-57)64-43-25-28-45(67-5)29-26-43/h6,9-10,15,18,20-22,25-30,35-36,39,41,47,52,54-55,60-61H,1,7-8,11-14,16-17,19,23-24,31-34,37-38H2,2-5H3/t41-,47+,52-,54+,55+,57+/m0/s1
SMILES: C[C@]12CC[C@]3(C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O)O
InChI: InChI=1S/C27H44O8/c1-22(2,32)8-7-21(31)25(5,33)19-6-9-26(34)20-13-16(28)15-12-17(29)18(30)14-24(15,4)27(20,35)11-10-23(19,26)3/h13,15,17-19,21,29-35H,6-12,14H2,1-5H3/t15-,17+,18-,19-,21+,23+,24-,25+,26+,27+/m0/s1
SMILES: CCCCOC1=CC=C(C=C1)C(=O)NNC(=O)[C@H]2[C@H]3C[C@@H]([C@@H]2C(=O)[O-])C=C3
InChI: InChI=1S/C20H24N2O5/c1-2-3-10-27-15-8-6-12(7-9-15)18(23)21-22-19(24)16-13-4-5-14(11-13)17(16)20(25)26/h4-9,13-14,16-17H,2-3,10-11H2,1H3,(H,21,23)(H,22,24)(H,25,26)/p-1/t13-,14+,16+,17+/m1/s1
SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\[C@@H]3C4=C(CC[C@@H](C4)O)CS3(=O)=O)C
InChI: InChI=1S/C27H44O4S/c1-18(7-5-13-26(2,3)29)23-11-12-24-19(8-6-14-27(23,24)4)15-25-22-16-21(28)10-9-20(22)17-32(25,30)31/h15,18,21,23-25,28-29H,5-14,16-17H2,1-4H3/b19-15+/t18-,21+,23-,24+,25-,27-/m1/s1
SMILES: C1C=CC[C@H]2[C@H]1C(=O)N(C2=O)CC(=O)NNC(=O)C3=CC(=NC4=CC=CC=C43)C5=CC=CC=C5Cl
InChI: InChI=1S/C26H21ClN4O4/c27-20-11-5-3-10-18(20)22-13-19(15-7-4-6-12-21(15)28-22)24(33)30-29-23(32)14-31-25(34)16-8-1-2-9-17(16)26(31)35/h1-7,10-13,16-17H,8-9,14H2,(H,29,32)(H,30,33)/t16-,17-/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)C2=CC(=CC=C2)NS(=O)(=O)C3=CC=CC=C3
InChI: InChI=1S/C20H24N2O3S/c1-15-8-5-6-13-19(15)21-20(23)16-9-7-10-17(14-16)22-26(24,25)18-11-3-2-4-12-18/h2-4,7,9-12,14-15,19,22H,5-6,8,13H2,1H3,(H,21,23)/t15-,19-/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=C(C=C5)OC)OC
InChI: InChI=1S/C24H22N2O5/c1-13(27)21-19-20(22-16-7-5-4-6-14(16)10-11-25(21)22)24(29)26(23(19)28)17-9-8-15(30-2)12-18(17)31-3/h4-12,19-22H,1-3H3/t19-,20+,21-,22-/m1/s1
SMILES: CC(=O)O[C@@H]1C[C@H]2[C@@](CCCC2(C)C)(C(=O)CCC3C=C1C(=O)C3=C)C
InChI: InChI=1S/C22H30O4/c1-13-15-7-8-19(24)22(5)10-6-9-21(3,4)18(22)12-17(26-14(2)23)16(11-15)20(13)25/h11,15,17-18H,1,6-10,12H2,2-5H3/t15?,17-,18-,22-/m1/s1
SMILES: CC1=CC=CC=C1NC(=O)C2=CC(=CC=C2)N3C(=O)[C@@H]4CCCC[C@H]4C3=O
InChI: InChI=1S/C22H22N2O3/c1-14-7-2-5-12-19(14)23-20(25)15-8-6-9-16(13-15)24-21(26)17-10-3-4-11-18(17)22(24)27/h2,5-9,12-13,17-18H,3-4,10-11H2,1H3,(H,23,25)/t17-,18-/m1/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)N4C(=O)CC(C4=O)NC(=O)OCC5=CC=CC=C5)CSC6=CC=CC=C6
InChI: InChI=1S/C37H36N2O7S/c1-24-32(23-47-30-10-6-3-7-11-30)45-36(46-34(24)27-14-12-25(21-40)13-15-27)28-16-18-29(19-17-28)39-33(41)20-31(35(39)42)38-37(43)44-22-26-8-4-2-5-9-26/h2-19,24,31-32,34,36,40H,20-23H2,1H3,(H,38,43)/t24-,31?,32+,34+,36+/m1/s1
SMILES: C[C@H]1C=C(C[C@@H]2[C@H]1C(=O)N(C2=O)C3=CC=C(C=C3)C(=O)O)C
InChI: InChI=1S/C17H17NO4/c1-9-7-10(2)14-13(8-9)15(19)18(16(14)20)12-5-3-11(4-6-12)17(21)22/h3-7,10,13-14H,8H2,1-2H3,(H,21,22)/t10-,13+,14-/m0/s1
SMILES: CCCCCCCCCCCC[C@@H]1[C@H](OS(=O)(=O)O1)[C@H](COCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
InChI: InChI=1S/C31H45NO7S/c1-2-3-4-5-6-7-8-9-10-17-22-29-30(39-40(34,35)38-29)28(25-36-23-26-18-13-11-14-19-26)32-31(33)37-24-27-20-15-12-16-21-27/h11-16,18-21,28-30H,2-10,17,22-25H2,1H3,(H,32,33)/t28-,29+,30+/m0/s1
SMILES: CCC(CC)(C#C[C@@H]([C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)OC)O
InChI: InChI=1S/C30H46O4/c1-7-30(33,8-2)17-15-28(34-6)21(4)25-13-14-26-22(10-9-16-29(25,26)5)11-12-23-18-24(31)19-27(32)20(23)3/h11-12,21,24-28,31-33H,3,7-10,13-14,16,18-19H2,1-2,4-6H3/b22-11+,23-12-/t21-,24+,25+,26-,27-,28-,29+/m0/s1
SMILES: CC1=CC=C(C=C1)NN2C(=O)[C@@H]3C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]([C@@]3(C2=O)C6=CC=CC=C6)C7=C(C=C(C=C7)OCC8=CC=CC=C8)O)C(=O)N(C5=O)C9=CC(=C(C=C9)C(=O)O)O
InChI: InChI=1S/C47H39N3O9/c1-26-12-14-29(15-13-26)48-50-43(54)37-24-36-32(20-21-35-40(36)44(55)49(42(35)53)30-16-18-34(45(56)57)38(51)22-30)41(47(37,46(50)58)28-10-6-3-7-11-28)33-19-17-31(23-39(33)52)59-25-27-8-4-2-5-9-27/h2-20,22-23,35-37,40-41,48,51-52H,21,24-25H2,1H3,(H,56,57)/t35-,36+,37-,40-,41+,47+/m0/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)C4=CC=CC(=C4)CN)CN5CCC6(CC5)C(=O)NCN6C7=CC=CC=C7
InChI: InChI=1S/C39H44N4O4/c1-27-35(24-42-20-18-39(19-21-42)38(45)41-26-43(39)34-8-3-2-4-9-34)46-37(47-36(27)31-12-10-28(25-44)11-13-31)32-16-14-30(15-17-32)33-7-5-6-29(22-33)23-40/h2-17,22,27,35-37,44H,18-21,23-26,40H2,1H3,(H,41,45)/t27-,35+,36+,37+/m0/s1
SMILES: C1CC[C@H]2[C@@H](C1)CCCN2CC(=O)NC3=C(C=C(C=C3Cl)Cl)Cl
InChI: InChI=1S/C17H21Cl3N2O/c18-12-8-13(19)17(14(20)9-12)21-16(23)10-22-7-3-5-11-4-1-2-6-15(11)22/h8-9,11,15H,1-7,10H2,(H,21,23)/t11-,15-/m0/s1
SMILES: CC[Si](CC)(CC)O[C@@]1(CC[C@@]1(CCC/C=C/C(=O)OC)CO[Si](C)(C)C(C)(C)C)C(=C)C
InChI: InChI=1S/C27H52O4Si2/c1-12-33(13-2,14-3)31-27(23(4)5)21-20-26(27,19-17-15-16-18-24(28)29-9)22-30-32(10,11)25(6,7)8/h16,18H,4,12-15,17,19-22H2,1-3,5-11H3/b18-16+/t26-,27-/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)[NH2+][C@@H](C)C(=O)NC2=CC=C(C=C2)N3CCOCC3
InChI: InChI=1S/C21H33N3O2/c1-15-5-4-6-20(16(15)2)22-17(3)21(25)23-18-7-9-19(10-8-18)24-11-13-26-14-12-24/h7-10,15-17,20,22H,4-6,11-14H2,1-3H3,(H,23,25)/p+1/t15-,16-,17+,20+/m1/s1
SMILES: CCO[C@@H]1CC2=C(C[C@H]1N3CCC(CC3)C4=CC=CC=C4)C(=CC=C2)F
InChI: InChI=1S/C23H28FNO/c1-2-26-23-15-19-9-6-10-21(24)20(19)16-22(23)25-13-11-18(12-14-25)17-7-4-3-5-8-17/h3-10,18,22-23H,2,11-16H2,1H3/t22-,23-/m1/s1
SMILES: CCC(=C)[C@@H]1C[C@H]2[C@@]3(CCN2C(=O)OC(C)(C)C)C4=CC=CC=C4NC3=C1C(=O)OC
InChI: InChI=1S/C25H32N2O4/c1-7-15(2)16-14-19-25(12-13-27(19)23(29)31-24(3,4)5)17-10-8-9-11-18(17)26-21(25)20(16)22(28)30-6/h8-11,16,19,26H,2,7,12-14H2,1,3-6H3/t16-,19-,25+/m0/s1
SMILES: COC(=O)[C@@H](C1=CCC=CC1)N2[C@H]([C@@H](C2=O)N3C(=O)C4=CC=CC=C4C3=O)C5=CC=CC=C5
InChI: InChI=1S/C26H22N2O5/c1-33-26(32)21(17-12-6-3-7-13-17)27-20(16-10-4-2-5-11-16)22(25(27)31)28-23(29)18-14-8-9-15-19(18)24(28)30/h2-6,8-11,13-15,20-22H,7,12H2,1H3/t20-,21+,22-/m0/s1
SMILES: CCOC(=O)[C@@H]1CS[C@@H]2N1C(=O)[C@@H]([C@H]([C@@H]2OCC3=CC=CC=C3)O)NC(=O)OC(C)(C)C
InChI: InChI=1S/C22H30N2O7S/c1-5-29-20(27)14-12-32-19-17(30-11-13-9-7-6-8-10-13)16(25)15(18(26)24(14)19)23-21(28)31-22(2,3)4/h6-10,14-17,19,25H,5,11-12H2,1-4H3,(H,23,28)/t14-,15+,16+,17-,19-/m0/s1
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO[Si](C)(C)C)O)C)O
InChI: InChI=1S/C24H38O5Si/c1-22-10-8-16(25)12-15(22)6-7-17-18-9-11-24(28,20(27)14-29-30(3,4)5)23(18,2)13-19(26)21(17)22/h12,17-19,21,26,28H,6-11,13-14H2,1-5H3/t17-,18-,19-,21+,22-,23-,24-/m0/s1
SMILES: C[C@@H]1C[C@@H](O[C@@](C1=O)(C[C@@H]2C[C@@H]([C@H]([C@@H](O2)CC(=O)O)C)OCC3=CC=CC=C3)OC)C(C)(C)[C@@H](C=C)O
InChI: InChI=1S/C29H42O8/c1-7-24(30)28(4,5)25-13-18(2)27(33)29(34-6,37-25)16-21-14-22(19(3)23(36-21)15-26(31)32)35-17-20-11-9-8-10-12-20/h7-12,18-19,21-25,30H,1,13-17H2,2-6H3,(H,31,32)/t18-,19-,21+,22+,23+,24-,25-,29-/m1/s1
SMILES: CCCNC1=C(C=C(C=C1)C(F)(F)F)C(=O)NCC(=O)N[C@@H]2CCCC[C@@H]2NC(=O)C3=CC=C(C=C3)S(=O)(=O)C
InChI: InChI=1S/C27H33F3N4O5S/c1-3-14-31-21-13-10-18(27(28,29)30)15-20(21)26(37)32-16-24(35)33-22-6-4-5-7-23(22)34-25(36)17-8-11-19(12-9-17)40(2,38)39/h8-13,15,22-23,31H,3-7,14,16H2,1-2H3,(H,32,37)(H,33,35)(H,34,36)/t22-,23+/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)SC(=O)C(Cl)(Cl)Cl)C)C
InChI: InChI=1S/C29H45Cl3OS/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(34-26(33)29(30,31)32)13-15-27(20,4)25(22)14-16-28(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,27+,28-/m1/s1