EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)CN2C(=O)[C@@](NC2=O)(C)CC3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C22H29N3O5/c1-13-5-4-6-16(14(13)2)23-19(26)11-25-20(27)22(3,24-21(25)28)10-15-7-8-17-18(9-15)30-12-29-17/h7-9,13-14,16H,4-6,10-12H2,1-3H3,(H,23,26)(H,24,28)/t13-,14+,16+,22+/m0/s1
SMILES: COC1=CC=C(C=C1)C[C@@H](C(=O)N)NC(=O)C2=C[C@H]([C@H]([C@@H](C2)O)O)NC(=O)C3=CC=CC=C3Br
InChI: InChI=1S/C24H26BrN3O6/c1-34-15-8-6-13(7-9-15)10-19(22(26)31)28-23(32)14-11-18(21(30)20(29)12-14)27-24(33)16-4-2-3-5-17(16)25/h2-9,11,18-21,29-30H,10,12H2,1H3,(H2,26,31)(H,27,33)(H,28,32)/t18-,19+,20-,21-/m1/s1
SMILES: C[C@]1([C@H]2CCC[C@@H]1C=CC2)C(C3=CC=C(C=C3)C(=O)OC)O
InChI: InChI=1S/C19H24O3/c1-19(15-5-3-6-16(19)8-4-7-15)17(20)13-9-11-14(12-10-13)18(21)22-2/h3,5,9-12,15-17,20H,4,6-8H2,1-2H3/t15-,16+,17?,19-/m0/s1
SMILES: CN1[C@@H]2CCC1C[C@@H]([C@H]2/C=N/O)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C15H19ClN2O/c1-18-12-6-7-15(18)14(9-17-19)13(8-12)10-2-4-11(16)5-3-10/h2-5,9,12-15,19H,6-8H2,1H3/b17-9+/t12?,13-,14-,15-/m1/s1
SMILES: C1C[C@]2(C[C@@H]([C@@H](C2)NC(=O)C3=CC=C(C=C3)CC4=C5COCC5=NC6=CC=CC=C64)C(=O)NO)OC1
InChI: InChI=1S/C28H29N3O5/c32-26(30-24-14-28(10-3-11-36-28)13-21(24)27(33)31-34)18-8-6-17(7-9-18)12-20-19-4-1-2-5-23(19)29-25-16-35-15-22(20)25/h1-2,4-9,21,24,34H,3,10-16H2,(H,30,32)(H,31,33)/t21-,24+,28+/m0/s1
SMILES: C[C@H](C1=CC=CC=C1)NC(=O)N2C3=C(C=C(C=C3)C#CC4(CCCCCC4)O)[C@@]5(C2=O)[C@H]([C@@H]6C(=O)O[C@H]([C@H](N6[C@H]5C7=CC=C(C=C7)O)C8=CC=CC=C8)C9=CC=CC=C9)C(=O)N
InChI: InChI=1S/C51H48N4O7/c1-32(34-15-7-4-8-16-34)53-49(60)54-40-26-21-33(27-30-50(61)28-13-2-3-14-29-50)31-39(40)51(48(54)59)41(46(52)57)43-47(58)62-44(36-19-11-6-12-20-36)42(35-17-9-5-10-18-35)55(43)45(51)37-22-24-38(56)25-23-37/h4-12,15-26,31-32,41-45,56,61H,2-3,13-14,28-29H2,1H3,(H2,52,57)(H,53,60)/t32-,41-,42-,43-,44+,45+,51-/m1/s1
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)N=[N+]=[N-]
InChI: InChI=1S/C6H11N3O5/c7-9-8-1-2-3(10)4(11)5(12)6(13)14-2/h2-6,10-13H,1H2/t2-,3+,4+,5-,6+/m1/s1
SMILES: CC(C)C[C@H]1[C@H]([C@H](CCN1CC2=CC=CC=C2)C(=C)C)NCC3=CC=CC=C3
InChI: InChI=1S/C26H36N2/c1-20(2)17-25-26(27-18-22-11-7-5-8-12-22)24(21(3)4)15-16-28(25)19-23-13-9-6-10-14-23/h5-14,20,24-27H,3,15-19H2,1-2,4H3/t24-,25+,26+/m1/s1
SMILES: CC1=C(C=C(C=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@]5(C(=O)N(C(=O)[C@]5([C@H]4C6=CC(=C(C=C6)OC)O)Cl)C7=CC=C(C=C7)F)Cl)Cl
InChI: InChI=1S/C34H26Cl3FN2O6/c1-16-3-7-20(14-24(16)35)39-29(42)22-11-10-21-23(27(22)30(39)43)15-33(36)31(44)40(19-8-5-18(38)6-9-19)32(45)34(33,37)28(21)17-4-12-26(46-2)25(41)13-17/h3-10,12-14,22-23,27-28,41H,11,15H2,1-2H3/t22-,23+,27-,28-,33+,34-/m0/s1
SMILES: COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=C3OCCO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)O)O)O)O)O)O)O)OCCO
InChI: InChI=1S/C31H38O18/c1-42-16-3-2-13(8-18(16)43-6-4-32)17-11-15(34)22-19(44-7-5-33)9-14(10-20(22)47-17)46-31-28(40)24(36)23(35)21(48-31)12-45-30-27(39)25(37)26(38)29(41)49-30/h2-3,8-11,21,23-33,35-41H,4-7,12H2,1H3/t21-,23-,24+,25-,26-,27-,28-,29-,30-,31-/m1/s1
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@H](OC3=CC=CC(=C3C4=C(C=CC=C4O2)C#N)C5=CC=CC=C5)COCC6=CC=CC=C6
InChI: InChI=1S/C37H31NO4/c38-22-30-18-10-20-32-36(30)37-31(29-16-8-3-9-17-29)19-11-21-33(37)42-35(26-40-24-28-14-6-2-7-15-28)34(41-32)25-39-23-27-12-4-1-5-13-27/h1-21,34-35H,23-26H2/t34-,35-/m1/s1
SMILES: CCC[C@@H](C)/C=C(/C)\C(=O)O[C@@H]1[C@@H](O[C@H](C[C@@]1(C)O)OC)C
InChI: InChI=1S/C17H30O5/c1-7-8-11(2)9-12(3)16(18)22-15-13(4)21-14(20-6)10-17(15,5)19/h9,11,13-15,19H,7-8,10H2,1-6H3/b12-9-/t11-,13+,14-,15-,17-/m1/s1
SMILES: C1CC[C@@H]2[C@@H](C1)C(=O)N(C2=O)CCC(=O)OC3C4=CC=CC=C4C5=CC=CC=C35
InChI: InChI=1S/C24H23NO4/c26-21(13-14-25-23(27)19-11-5-6-12-20(19)24(25)28)29-22-17-9-3-1-7-15(17)16-8-2-4-10-18(16)22/h1-4,7-10,19-20,22H,5-6,11-14H2/t19-,20-/m1/s1
SMILES: C[C@H]1[C@@H]([C@](O[C@@H]2[C@@H]1O[C@H]([C@@H]([C@H]([C@@H]2OCC3=CC=CC=C3)C)O[Si](C(C)C)(C(C)C)C(C)C)COCOC)(CC=C)O)C
InChI: InChI=1S/C34H58O7Si/c1-12-18-34(35)27(10)25(8)32-33(40-34)31(38-19-28-16-14-13-15-17-28)26(9)30(29(39-32)20-37-21-36-11)41-42(22(2)3,23(4)5)24(6)7/h12-17,22-27,29-33,35H,1,18-21H2,2-11H3/t25-,26+,27-,29-,30+,31-,32+,33-,34+/m0/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C(F)(F)F)COP(=O)(O)O)O
InChI: InChI=1S/C10H12F3N2O8P/c11-10(12,13)4-2-15(9(18)14-8(4)17)7-1-5(16)6(23-7)3-22-24(19,20)21/h2,5-7,16H,1,3H2,(H,14,17,18)(H2,19,20,21)/t5-,6+,7+/m0/s1
SMILES: CCO[C@@H]1C=C[C@@H]([C@H](O1)COCC2=CC=CC=C2)OC(=O)OCC
InChI: InChI=1S/C18H24O6/c1-3-21-17-11-10-15(24-18(19)22-4-2)16(23-17)13-20-12-14-8-6-5-7-9-14/h5-11,15-17H,3-4,12-13H2,1-2H3/t15-,16+,17-/m0/s1
SMILES: CCOC(=O)/C=C/C[C@]12C(=O)[C@@H]3CC4[C@]1(C(C3)C(O2)(C)C)OC5=C(C4=O)C(=C6C=C[C@@](OC6=C5CC=C(C)C)(C)CCC=C(C)C)O
InChI: InChI=1S/C39H48O8/c1-9-44-29(40)13-11-18-38-35(43)24-20-27-32(42)30-31(41)25-16-19-37(8,17-10-12-22(2)3)45-33(25)26(15-14-23(4)5)34(30)46-39(27,38)28(21-24)36(6,7)47-38/h11-14,16,19,24,27-28,41H,9-10,15,17-18,20-21H2,1-8H3/b13-11+/t24-,27?,28?,37-,38+,39-/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)[N+](=O)[O-]
InChI: InChI=1S/C19H16N2O4/c22-19(23)12-7-8-17-16(10-12)14-5-2-6-15(14)18(20-17)11-3-1-4-13(9-11)21(24)25/h1-5,7-10,14-15,18,20H,6H2,(H,22,23)/t14-,15-,18+/m1/s1
SMILES: C[C@@H]1CC[C@@H]([C@@H](C1)OC(=O)COC(=O)C2=CC3=C(C=C2)OCCO3)C(C)C
InChI: InChI=1S/C21H28O6/c1-13(2)16-6-4-14(3)10-18(16)27-20(22)12-26-21(23)15-5-7-17-19(11-15)25-9-8-24-17/h5,7,11,13-14,16,18H,4,6,8-10,12H2,1-3H3/t14-,16-,18-/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](COCOCC2=CC=CC=C2)OCOCC3=CC=CC=C3)OCOCC4=CC=CC=C4)(CC=C)C(=O)OC)OCOCC5=CC=CC=C5
InChI: InChI=1S/C47H57NO12/c1-4-25-47(46(50)51-3)26-41(57-33-53-28-38-19-11-6-12-20-38)43(48-36(2)49)45(60-47)44(59-35-55-30-40-23-15-8-16-24-40)42(58-34-54-29-39-21-13-7-14-22-39)31-56-32-52-27-37-17-9-5-10-18-37/h4-24,41-45H,1,25-35H2,2-3H3,(H,48,49)/t41-,42+,43+,44+,45+,47-/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C=C[C@H]([C@@H]3[C@H]2C=CC3=C4CCCCC4)C5=CC=CC=C5
InChI: InChI=1S/C27H29NO2S/c1-20-12-14-23(15-13-20)31(29,30)28-19-18-25(22-10-6-3-7-11-22)27-24(16-17-26(27)28)21-8-4-2-5-9-21/h3,6-7,10-19,25-27H,2,4-5,8-9H2,1H3/t25-,26+,27+/m0/s1
SMILES: C[C@@]12CC[C@@H]3[C@@H]([C@@H]1CC(=O)C2)CC[C@@H]4[C@@]3(CCCC4)C
InChI: InChI=1S/C19H30O/c1-18-10-8-16-15(17(18)11-14(20)12-18)7-6-13-5-3-4-9-19(13,16)2/h13,15-17H,3-12H2,1-2H3/t13-,15+,16-,17+,18+,19+/m1/s1
SMILES: CCC1=C(N=C(C(=N1)SC2=CC=C(C=C2)C)CC)N[C@H]3[C@H](CC4=CC=CC=C34)OCC
InChI: InChI=1S/C26H31N3OS/c1-5-21-25(29-24-20-11-9-8-10-18(20)16-23(24)30-7-3)27-22(6-2)26(28-21)31-19-14-12-17(4)13-15-19/h8-15,23-24H,5-7,16H2,1-4H3,(H,27,29)/t23-,24+/m0/s1
SMILES: C1[C@H](O[C@H]2[C@@]1(O[C@@H]([C@H]2O)CO)C3=CC=CC=C3)N4C=C(C(=NC4=O)NC(=O)C5=CC=CC=C5)F
InChI: InChI=1S/C24H22FN3O6/c25-16-12-28(23(32)27-21(16)26-22(31)14-7-3-1-4-8-14)18-11-24(15-9-5-2-6-10-15)20(33-18)19(30)17(13-29)34-24/h1-10,12,17-20,29-30H,11,13H2,(H,26,27,31,32)/t17-,18+,19-,20-,24+/m1/s1
SMILES: C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(NCC(=O)NCC(=O)O)O)O)O.N
InChI: InChI=1S/C13H19N4O11P.H3N/c18-7-1-2-17(13(24)16-7)12-11(23)10(22)6(28-12)5-27-29(25,26)15-3-8(19)14-4-9(20)21;/h1-2,6,10-12,22-23H,3-5H2,(H,14,19)(H,20,21)(H2,15,25,26)(H,16,18,24);1H3/t6-,10-,11-,12-;/m1./s1
SMILES: COC1=CC(=CC(=C1OC)OC)[C@H]2C3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)NC(=O)C6=CC(=CC=C6)I
InChI: InChI=1S/C29H26INO8/c1-34-22-8-15(9-23(35-2)27(22)36-3)24-17-10-20-21(39-13-38-20)11-18(17)26(19-12-37-29(33)25(19)24)31-28(32)14-5-4-6-16(30)7-14/h4-11,19,24-26H,12-13H2,1-3H3,(H,31,32)/t19-,24+,25?,26+/m0/s1
SMILES: C=CCCCCCCCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O
InChI: InChI=1S/C28H51O19P/c1-2-3-4-5-6-7-8-9-10-41-26-24(38)21(35)25(15(12-30)44-26)46-27-22(36)20(34)18(32)16(45-27)13-42-48(39,40)47-28-23(37)19(33)17(31)14(11-29)43-28/h2,14-38H,1,3-13H2,(H,39,40)/t14-,15-,16-,17-,18+,19+,20+,21-,22-,23+,24+,25-,26+,27+,28-/m1/s1
SMILES: CO[C@@H]([C@@H]1C[C@]1([Si](C)(C)C)SC2=CC=CC=C2)C3CCCCC3
InChI: InChI=1S/C20H32OSSi/c1-21-19(16-11-7-5-8-12-16)18-15-20(18,23(2,3)4)22-17-13-9-6-10-14-17/h6,9-10,13-14,16,18-19H,5,7-8,11-12,15H2,1-4H3/t18-,19+,20+/m0/s1
SMILES: CCC(=O)O[C@@]1(CCC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2C[C@@H](C4=CC(=O)C=C[C@]34C)C)O)C)C(=O)COC(=O)[C@H](C(C)C)NC(=O)[C@@H]5CCCN5C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChI: InChI=1S/C47H70N4O12/c1-12-36(55)62-47(18-13-15-31-30-21-26(4)32-22-29(52)17-19-45(32,10)37(30)34(53)23-46(31,47)11)35(54)24-61-42(59)38(25(2)3)50-40(57)33-16-14-20-51(33)41(58)28(6)48-39(56)27(5)49-43(60)63-44(7,8)9/h17,19,22,25-28,30-31,33-34,37-38,53H,12-16,18,20-21,23-24H2,1-11H3,(H,48,56)(H,49,60)(H,50,57)/t26-,27-,28-,30-,31-,33-,34-,37+,38-,45-,46-,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)CNC(=O)NCC4=CC=CC=C4)CN(C)CC=C
InChI: InChI=1S/C32H39N3O4/c1-4-18-35(3)21-29-23(2)30(27-14-12-26(22-36)13-15-27)39-31(38-29)28-16-10-25(11-17-28)20-34-32(37)33-19-24-8-6-5-7-9-24/h4-17,23,29-31,36H,1,18-22H2,2-3H3,(H2,33,34,37)/t23-,29+,30+,31+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC(C2=O)CCCCCCCCOC4CCCCO4)CCC5=C3C=CC(=C5)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C37H60O4Si/c1-36(2,3)42(5,6)41-29-18-20-30-27(25-29)17-19-32-31(30)21-22-37(4)33(32)26-28(35(37)38)15-11-9-7-8-10-13-23-39-34-16-12-14-24-40-34/h18,20,25,28,31-34H,7-17,19,21-24,26H2,1-6H3/t28?,31-,32-,33+,34?,37+/m1/s1
SMILES: C1COCC1C(=O)N(CC2=CC3=C(C=C2)OCO3)[C@@H]4CC(=C[C@@H]([C@H]4O)OC5=CC=CC=C5I)C(=O)NCCO
InChI: InChI=1S/C28H31IN2O8/c29-20-3-1-2-4-22(20)39-25-13-19(27(34)30-8-9-32)12-21(26(25)33)31(28(35)18-7-10-36-15-18)14-17-5-6-23-24(11-17)38-16-37-23/h1-6,11,13,18,21,25-26,32-33H,7-10,12,14-16H2,(H,30,34)/t18?,21-,25+,26+/m1/s1
SMILES: C1=CC=C2C(=C1)C=CC=C2N3C(=O)[C@@H]4[C@@H](C3=O)C5(C6=CC=CC=C6C4C7=CC=CC=C75)CO
InChI: InChI=1S/C29H21NO3/c31-16-29-21-13-5-3-11-19(21)24(20-12-4-6-14-22(20)29)25-26(29)28(33)30(27(25)32)23-15-7-9-17-8-1-2-10-18(17)23/h1-15,24-26,31H,16H2/t24?,25-,26-,29?/m0/s1
SMILES: C1CC[C@H]2CN(CC[C@@H]2C1)C(=O)C[NH+]3CC[NH+](CC3)CC4=CC5=C(C=C4)OCC5
InChI: InChI=1S/C24H35N3O2/c28-24(27-9-7-20-3-1-2-4-22(20)17-27)18-26-12-10-25(11-13-26)16-19-5-6-23-21(15-19)8-14-29-23/h5-6,15,20,22H,1-4,7-14,16-18H2/p+2/t20-,22-/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)/C(=C/C2=CC=C(C=C2)Cl)/C#N
InChI: InChI=1S/C17H19ClN2O/c1-12-4-2-3-5-16(12)20-17(21)14(11-19)10-13-6-8-15(18)9-7-13/h6-10,12,16H,2-5H2,1H3,(H,20,21)/b14-10+/t12-,16+/m1/s1
SMILES: C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]\4([C@@H]3CC/C4=N\NC(=S)N)C)O
InChI: InChI=1S/C20H33N3OS/c1-19-9-7-13(24)11-12(19)3-4-14-15-5-6-17(22-23-18(21)25)20(15,2)10-8-16(14)19/h12-16,24H,3-11H2,1-2H3,(H3,21,23,25)/b22-17+/t12-,13+,14-,15+,16-,19-,20-/m0/s1
SMILES: C/C(=C\COC(=O)C)/CC[C@@H]1[C@@](O1)(C)CCC(C(C)(C)O)Br
InChI: InChI=1S/C17H29BrO4/c1-12(9-11-21-13(2)19)6-7-15-17(5,22-15)10-8-14(18)16(3,4)20/h9,14-15,20H,6-8,10-11H2,1-5H3/b12-9+/t14?,15-,17-/m1/s1
SMILES: CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OC(=O)NC2=CC3=C(C=C2)OCO3)OC(=O)[C@@H](CC=C)CC4=CC=CC=C4)OC(=O)[C@@H](CC=C)CC5=CC=CC=C5
InChI: InChI=1S/C39H43NO11/c1-4-12-27(20-25-14-8-6-9-15-25)36(42)49-34-33(51-39(44)40-29-18-19-30-31(22-29)47-24-46-30)32(23-41)48-38(45-3)35(34)50-37(43)28(13-5-2)21-26-16-10-7-11-17-26/h4-11,14-19,22,27-28,32-35,38,41H,1-2,12-13,20-21,23-24H2,3H3,(H,40,44)/t27-,28-,32+,33-,34-,35+,38-/m0/s1
SMILES: CC(=C)[C@@H]1CC2=CC3=C(C=C2O1)OC[C@@]4([C@H]3OC5=C4C=CC(=C5)O)O
InChI: InChI=1S/C20H18O5/c1-10(2)15-6-11-5-13-17(8-16(11)24-15)23-9-20(22)14-4-3-12(21)7-18(14)25-19(13)20/h3-5,7-8,15,19,21-22H,1,6,9H2,2H3/t15-,19-,20+/m0/s1
SMILES: C[C@@]12CC[C@](C1(C)C)([C@@H](C2=O)Br)C(=O)NC3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C18H20BrNO4/c1-16(2)17(3)6-7-18(16,13(19)14(17)21)15(22)20-10-4-5-11-12(8-10)24-9-23-11/h4-5,8,13H,6-7,9H2,1-3H3,(H,20,22)/t13-,17+,18+/m1/s1
SMILES: [2H][C@]1([C@H](O[C@@]([C@]([C@@]1([2H])O)([2H])O)([2H])O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C([2H])([2H])O)O
InChI: InChI=1S/C19H34O16/c1-30-19-16(35-18-14(29)12(27)9(24)6(3-21)32-18)15(10(25)7(4-22)33-19)34-17-13(28)11(26)8(23)5(2-20)31-17/h5-29H,2-4H2,1H3/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16+,17+,18+,19+/m1/s1/i3D2,9D,12D,14D,18D
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H](C(=O)[C@@H](O3)C=O)O)N
InChI: InChI=1S/C10H9N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h1-4,7,10,18H,(H2,11,12,13)/t4-,7+,10+/m0/s1
SMILES: C1=CC=C(C=C1)COC[C@H]2[C@H]([C@@H]([C@@H](O2)COCC3=CC=CC=C3)O)O
InChI: InChI=1S/C20H24O5/c21-19-17(13-23-11-15-7-3-1-4-8-15)25-18(20(19)22)14-24-12-16-9-5-2-6-10-16/h1-10,17-22H,11-14H2/t17-,18-,19+,20+/m0/s1
SMILES: C1CN2[C@@H]([C@H]1NC(=O)N3CCOCC3)C(=O)NC4=C(C2=O)C=C(C=C4)C5=CC=CS5
InChI: InChI=1S/C21H22N4O4S/c26-19-18-16(23-21(28)24-7-9-29-10-8-24)5-6-25(18)20(27)14-12-13(3-4-15(14)22-19)17-2-1-11-30-17/h1-4,11-12,16,18H,5-10H2,(H,22,26)(H,23,28)/t16-,18-/m0/s1
SMILES: COC1=C(C=CC(=C1)[C@@H]2[C@@H](C3=C(C4=CC(=C(C=C24)O)O)OC5=CC(=CC(=C5C3=O)O)O)CO)O
InChI: InChI=1S/C25H20O9/c1-33-19-4-10(2-3-15(19)28)21-12-7-16(29)17(30)8-13(12)25-22(14(21)9-26)24(32)23-18(31)5-11(27)6-20(23)34-25/h2-8,14,21,26-31H,9H2,1H3/t14-,21-/m0/s1
SMILES: C[C@H]1[C@H](C2=CC3=C(C=C2O[C@@H]1O)OCO3)C4=CC(=C(C(=C4)OC)O)OC
InChI: InChI=1S/C19H20O7/c1-9-17(10-4-15(22-2)18(20)16(5-10)23-3)11-6-13-14(25-8-24-13)7-12(11)26-19(9)21/h4-7,9,17,19-21H,8H2,1-3H3/t9-,17-,19-/m0/s1
SMILES: C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@H]([C@@]3(O2)C(=O)NC(=O)N3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
InChI: InChI=1S/C28H22N2O9/c31-23(17-10-4-1-5-11-17)36-16-20-21(37-24(32)18-12-6-2-7-13-18)22(28(39-20)26(34)29-27(35)30-28)38-25(33)19-14-8-3-9-15-19/h1-15,20-22H,16H2,(H2,29,30,34,35)/t20-,21-,22-,28-/m1/s1
SMILES: CC1=CC(=CC(=C1)P(C2=C(C3=CC=CC=C3C=C2)C4=C(C=CC5=CC=CC=C54)P(C6=CC(=CC(=C6)C)C)C7=CC(=CC(=C7)C)C)C8=CC(=CC(=C8)C)C)C.C[C@H]([C@@H]1[C@H](OC(O1)(C)C)[C@@H](C)N)N.Cl[Ru]Cl
InChI: InChI=1S/C52H48P2.C9H20N2O2.2ClH.Ru/c1-33-21-34(2)26-43(25-33)53(44-27-35(3)22-36(4)28-44)49-19-17-41-13-9-11-15-47(41)51(49)52-48-16-12-10-14-42(48)18-20-50(52)54(45-29-37(5)23-38(6)30-45)46-31-39(7)24-40(8)32-46;1-5(10)7-8(6(2)11)13-9(3,4)12-7;;;/h9-32H,1-8H3;5-8H,10-11H2,1-4H3;2*1H;/q;;;;+2/p-2/t;5-,6-,7-,8-;;;/m.1.../s1
SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2C(=O)CO)C(=O)OC)CCC4=CC(=O)C=C[C@]34C)O
InChI: InChI=1S/C23H30O6/c1-22-7-6-13(25)8-12(22)4-5-14-16-9-15(21(28)29-3)20(18(27)11-24)23(16,2)10-17(26)19(14)22/h6-8,14-17,19-20,24,26H,4-5,9-11H2,1-3H3/t14-,15+,16-,17-,19+,20+,22-,23-/m0/s1
SMILES: C1C[C@H]([C@@H]([C@H]([C@@H]1O)O)O)OC[C@H]2C[C@H]([C@@H]([C@H]([C@@H]2O)O)O)O
InChI: InChI=1S/C13H24O8/c14-6-1-2-8(12(19)10(6)17)21-4-5-3-7(15)11(18)13(20)9(5)16/h5-20H,1-4H2/t5-,6-,7-,8-,9-,10+,11+,12+,13+/m1/s1
SMILES: COC1=CC(=CC(=C1O)OC)C=C[C@H]2C(=CC[C@@]3([C@]2(C(=O)N(C3=O)C4=C(C(=C(C(=C4F)F)F)F)F)Cl)Cl)C=C
InChI: InChI=1S/C26H18Cl2F5NO5/c1-4-12-7-8-25(27)23(36)34(21-19(32)17(30)16(29)18(31)20(21)33)24(37)26(25,28)13(12)6-5-11-9-14(38-2)22(35)15(10-11)39-3/h4-7,9-10,13,35H,1,8H2,2-3H3/t13-,25+,26-/m0/s1
SMILES: C[C@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)OC)OC2=O)O
InChI: InChI=1S/C20H24O6/c1-10-8-18-9-19(10,24)6-4-11(18)20-7-5-12(21)17(2,16(23)26-20)14(20)13(18)15(22)25-3/h5,7,11-14,21,24H,1,4,6,8-9H2,2-3H3/t11-,12+,13-,14-,17+,18+,19+,20-/m1/s1
SMILES: C1CCC(CC1)N2[C@H]([C@@H]2C(C3=CC=CC=C3OCC4=CC=CC=C4)O)C5=CC=C(C=C5)Cl
InChI: InChI=1S/C28H30ClNO2/c29-22-17-15-21(16-18-22)26-27(30(26)23-11-5-2-6-12-23)28(31)24-13-7-8-14-25(24)32-19-20-9-3-1-4-10-20/h1,3-4,7-10,13-18,23,26-28,31H,2,5-6,11-12,19H2/t26-,27+,28?,30?/m0/s1
SMILES: B1(OC2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@@H](/C=C/CCCC)OCC
InChI: InChI=1S/C19H33BO3/c1-6-8-9-10-11-17(21-7-2)20-22-16-13-14-12-15(18(14,3)4)19(16,5)23-20/h10-11,14-17H,6-9,12-13H2,1-5H3/b11-10+/t14-,15-,16?,17+,19-/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)CN2C(=O)[C@@](NC2=O)(C)C3=C(C=CC(=C3)F)F
InChI: InChI=1S/C19H23F2N3O3/c1-11-5-3-4-6-15(11)22-16(25)10-24-17(26)19(2,23-18(24)27)13-9-12(20)7-8-14(13)21/h7-9,11,15H,3-6,10H2,1-2H3,(H,22,25)(H,23,27)/t11-,15+,19+/m0/s1
SMILES: CC1=CC(=O)C2=C(C1=O)C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]2C5=CC(=C(C(=C5)Br)O)OC)C(=O)N(C4=O)C6=CC=C(C=C6)C=C
InChI: InChI=1S/C32H26BrNO6/c1-4-16-5-7-18(8-6-16)34-31(38)20-10-9-19-21(27(20)32(34)39)14-22-28(24(35)11-15(2)29(22)36)26(19)17-12-23(33)30(37)25(13-17)40-3/h4-9,11-13,20-21,26-27,37H,1,10,14H2,2-3H3/t20-,21+,26-,27-/m0/s1
SMILES: CC(C)(C1=CN(N=N1)C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)NC4CC4)O
InChI: InChI=1S/C17H27N5O2/c1-17(2,24)15-10-22(20-19-15)8-13-7-11-5-6-21(13)9-14(11)16(23)18-12-3-4-12/h10-14,24H,3-9H2,1-2H3,(H,18,23)/t11-,13+,14-/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)CNC(=O)NC5=CC=C(C=C5)OC6=CC=CC=C6)CSC7=CC=C(C=C7)NC(=O)C
InChI: InChI=1S/C47H45N3O6S/c1-31-44(30-57-43-25-21-39(22-26-43)49-32(2)52)55-46(56-45(31)36-13-11-33(29-51)12-14-36)37-17-15-35(16-18-37)38-8-6-7-34(27-38)28-48-47(53)50-40-19-23-42(24-20-40)54-41-9-4-3-5-10-41/h3-27,31,44-46,51H,28-30H2,1-2H3,(H,49,52)(H2,48,50,53)/t31-,44+,45+,46+/m0/s1
SMILES: CCO[C@H]1[C@@H]([C@H](C=C(O1)C(=O)N2CCOCC2)C3=CC=C(C=C3)C(=O)OC)CCCO
InChI: InChI=1S/C23H31NO7/c1-3-30-23-18(5-4-12-25)19(16-6-8-17(9-7-16)22(27)28-2)15-20(31-23)21(26)24-10-13-29-14-11-24/h6-9,15,18-19,23,25H,3-5,10-14H2,1-2H3/t18-,19-,23-/m1/s1
SMILES: CCCOC(=O)CCCC[C@@H]1[C@@H]([C@@H](CS1)NC(=O)OC)NC(=O)OC
InChI: InChI=1S/C16H28N2O6S/c1-4-9-24-13(19)8-6-5-7-12-14(18-16(21)23-3)11(10-25-12)17-15(20)22-2/h11-12,14H,4-10H2,1-3H3,(H,17,20)(H,18,21)/t11-,12-,14-/m1/s1
SMILES: CC1=CC2=C(C(=C1)O)C(=C3C(=O)[C@@H]4[C@@H]([C@@H]5C3(C2=O)[C@@H]6[C@H]([C@H]5C47C(=C(C8=C(C7=O)C=C(C=C8O)C)O)C6=O)COC(=O)C)COC(=O)C)O
InChI: InChI=1S/C36H30O12/c1-11-5-15-21(19(39)7-11)29(41)27-32(44)26-17(9-47-13(3)37)23-24-18(10-48-14(4)38)25(35(23,27)33(15)45)31(43)28-30(42)22-16(34(46)36(24,26)28)6-12(2)8-20(22)40/h5-8,17-18,23-26,39-42H,9-10H2,1-4H3/t17-,18+,23+,24-,25-,26+,35?,36?
SMILES: C1C=CC[C@H]2[C@H]1C(=O)N(C2=O)CCC(=O)NCC3=NC(=NO3)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C20H19ClN4O4/c21-13-7-5-12(6-8-13)18-23-17(29-24-18)11-22-16(26)9-10-25-19(27)14-3-1-2-4-15(14)20(25)28/h1-2,5-8,14-15H,3-4,9-11H2,(H,22,26)/t14-,15-/m0/s1
SMILES: CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)[C@@H]([C@H]2[C@H]([C@H](CN2)O)O)O)O
InChI: InChI=1S/C12H23NO8/c1-20-12-11(19)6(9(17)5(3-14)21-12)10(18)7-8(16)4(15)2-13-7/h4-19H,2-3H2,1H3/t4-,5+,6+,7+,8-,9-,10-,11+,12-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC(=O)C)OC(=O)C)OCC2=CC=CC=C2)OC(=O)C
InChI: InChI=1S/C21H26O10/c1-12(22)26-11-17-18(28-13(2)23)19(27-10-16-8-6-5-7-9-16)20(29-14(3)24)21(31-17)30-15(4)25/h5-9,17-21H,10-11H2,1-4H3/t17-,18-,19+,20+,21+/m1/s1
SMILES: C1C[C@H]2C[C@@H]1[C@H]3[C@H]2C4=C(C=CC(=C4)C(=O)[O-])N[C@H]3C5=C(C=CC=C5Cl)F
InChI: InChI=1S/C21H19ClFNO2/c22-14-2-1-3-15(23)19(14)20-18-11-5-4-10(8-11)17(18)13-9-12(21(25)26)6-7-16(13)24-20/h1-3,6-7,9-11,17-18,20,24H,4-5,8H2,(H,25,26)/p-1/t10-,11+,17+,18-,20+/m0/s1
SMILES: C1C[C@@H]2[C@H](O2)C[C@H](C(=O)N(C1)CC3=CC=CC=C3)Cl
InChI: InChI=1S/C15H18ClNO2/c16-12-9-14-13(19-14)7-4-8-17(15(12)18)10-11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-10H2/t12-,13-,14-/m1/s1
SMILES: CC[Si](CC)(CC)O[C@H]1C[C@@H]2[C@@](CO2)([C@@H]3[C@@]1(C(=O)[C@@H](C4=C(C(=O)C[C@@]5([C@H]3OC(=O)O5)C4(C)C)C)O)C)OC(=O)C
InChI: InChI=1S/C29H42O10Si/c1-9-40(10-2,11-3)39-18-12-19-28(14-35-19,37-16(5)30)22-24-29(38-25(34)36-24)13-17(31)15(4)20(26(29,6)7)21(32)23(33)27(18,22)8/h18-19,21-22,24,32H,9-14H2,1-8H3/t18-,19+,21+,22-,24-,27+,28-,29+/m0/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1C[C@]2([C@H]3[C@@H]1CN([C@]34C(=O)NC(=S)N4N2)S(=O)(=O)CC[Si](C)(C)C)C(=O)OC
InChI: InChI=1S/C22H40N4O6S2Si2/c1-20(2,3)36(8,9)32-15-12-21(18(28)31-4)16-14(15)13-25(34(29,30)10-11-35(5,6)7)22(16)17(27)23-19(33)26(22)24-21/h14-16,24H,10-13H2,1-9H3,(H,23,27,33)/t14-,15-,16-,21+,22-/m1/s1
SMILES: C1CCC(CC1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@H]5C(=O)N(C(=O)[C@]5([C@H]4C6=C(C=CC7=CC=CC=C76)O)C8=CC=C(C=C8)Cl)NC9=CC=C(C=C9)F
InChI: InChI=1S/C42H37ClFN3O5/c43-25-13-11-24(12-14-25)42-33(39(50)47(41(42)52)45-27-17-15-26(44)16-18-27)22-32-30(37(42)36-29-9-5-4-6-23(29)10-21-34(36)48)19-20-31-35(32)40(51)46(38(31)49)28-7-2-1-3-8-28/h4-6,9-19,21,28,31-33,35,37,45,48H,1-3,7-8,20,22H2/t31-,32+,33-,35-,37+,42+/m0/s1
SMILES: CCCCCCCCOC1=C(C2=C(C=C(C=C2)NC(=O)/C=C/C3=CC(=C(C(=C3)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)N(C1=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI: InChI=1S/C41H56N2O17/c1-5-6-7-8-9-10-15-56-38-36(59-40-34(51)32(49)30(47)27(19-44)57-40)23-13-12-22(18-24(23)43(2)39(38)53)42-29(46)14-11-21-16-25(54-3)37(26(17-21)55-4)60-41-35(52)33(50)31(48)28(20-45)58-41/h11-14,16-18,27-28,30-35,40-41,44-45,47-52H,5-10,15,19-20H2,1-4H3,(H,42,46)/b14-11+/t27-,28-,30-,31-,32+,33+,34-,35-,40+,41+/m1/s1
SMILES: CC1=C[C@@H]2[C@](CC1=O)(C3([C@@H](C[C@H](C34CO4)O2)O)C)C
InChI: InChI=1S/C15H20O4/c1-8-4-11-13(2,6-9(8)16)14(3)10(17)5-12(19-11)15(14)7-18-15/h4,10-12,17H,5-7H2,1-3H3/t10-,11-,12-,13+,14?,15?/m1/s1
SMILES: C[C@@H]1[C@H](CC[C@]2(C1CC[C@@H]3[C@@H]2CC[C@]4(C3=CC[C@@H]4[C@H](C)CCC(C)C(=C)C(=O)N[C@@H](C5=CC=C(C=C5)OC)C(=O)OC)C)C)O
InChI: InChI=1S/C39H57NO5/c1-23(25(3)36(42)40-35(37(43)45-8)27-11-13-28(44-7)14-12-27)9-10-24(2)30-17-18-32-29-15-16-31-26(4)34(41)20-22-39(31,6)33(29)19-21-38(30,32)5/h11-14,18,23-24,26,29-31,33-35,41H,3,9-10,15-17,19-22H2,1-2,4-8H3,(H,40,42)/t23?,24-,26+,29+,30-,31?,33+,34+,35+,38-,39+/m1/s1
SMILES: C/C/1=C\C[C@@H]([C@]2(CC[C@H](O2)[C@]3(CC[C@@H](C[C@@H]1O)C(=C)C(=O)O3)C)C)O
InChI: InChI=1S/C20H30O5/c1-12-5-6-16(22)19(3)10-8-17(24-19)20(4)9-7-14(11-15(12)21)13(2)18(23)25-20/h5,14-17,21-22H,2,6-11H2,1,3-4H3/b12-5+/t14-,15-,16-,17-,19+,20+/m0/s1
SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CCC[C@@H]2O[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C18H34O2Si/c1-13(19)14-10-11-15-16(9-8-12-18(14,15)5)20-21(6,7)17(2,3)4/h14-16H,8-12H2,1-7H3/t14-,15+,16+,18-/m1/s1
SMILES: C[C@@]12CC[C@@]3([C@@H](C1=CC(=O)C2)C[C@@H]4[C@H](C[C@]3(O4)OC)OC(=O)C5=CC=CC=C5)C
InChI: InChI=1S/C24H28O5/c1-22-9-10-23(2)18(17(22)11-16(25)13-22)12-19-20(14-24(23,27-3)29-19)28-21(26)15-7-5-4-6-8-15/h4-8,11,18-20H,9-10,12-14H2,1-3H3/t18-,19-,20+,22+,23-,24-/m1/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=CC(=C(C(=C7)Br)O)OC)C(=O)N(C5=O)C(=O)OC
InChI: InChI=1S/C36H32BrN3O8/c1-18-9-11-21(12-10-18)38-40-32(43)25-17-24-22(13-14-23-28(24)33(44)39(31(23)42)35(46)48-3)29(19-15-26(37)30(41)27(16-19)47-2)36(25,34(40)45)20-7-5-4-6-8-20/h4-13,15-16,23-25,28-29,38,41H,14,17H2,1-3H3/t23-,24+,25-,28-,29-,36+/m0/s1
SMILES: CCCN([C@H]1CC(=NOC(C)(C)C)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)OC5=CC=C(C=C5)C6=CC=CC=C6)OCC=C)CCCCO)CCCCO)C(=O)CC7=CC(=CC=C7)OC
InChI: InChI=1S/C55H68N2O8/c1-7-29-57(51(60)34-38-17-16-21-43(33-38)61-6)50-37-48(56-65-54(3,4)5)46-35-41(20-12-14-30-58)45(22-13-15-31-59)52-47-36-44(27-28-49(47)64-55(50,53(46)52)62-32-8-2)63-42-25-23-40(24-26-42)39-18-10-9-11-19-39/h8-11,16-19,21,23-28,33,35-36,41,45,50,52-53,58-59H,2,7,12-15,20,22,29-32,34,37H2,1,3-6H3/t41-,45+,50-,52+,53+,55+/m0/s1
SMILES: CCSCC1=CC2=C(C=C1)N3[C@@H]4C[C@]([C@@](O4)(N5C6=CC=CC=C6C7=C8CNC(=O)C8=C2C3=C75)C)(C(=O)OC)O
InChI: InChI=1S/C30H27N3O5S/c1-4-39-14-15-9-10-19-17(11-15)23-24-18(13-31-27(24)34)22-16-7-5-6-8-20(16)33-26(22)25(23)32(19)21-12-30(36,28(35)37-3)29(33,2)38-21/h5-11,21,36H,4,12-14H2,1-3H3,(H,31,34)/t21-,29+,30+/m0/s1
SMILES: CC1(O[C@H]2[C@@H](O1)[C@@H](O[C@@H]2C(=O)NC)N3C=NC4=C(N=CN=C43)N)C
InChI: InChI=1S/C14H18N6O4/c1-14(2)23-7-8(12(21)16-3)22-13(9(7)24-14)20-5-19-6-10(15)17-4-18-11(6)20/h4-5,7-9,13H,1-3H3,(H,16,21)(H2,15,17,18)/t7-,8+,9-,13-/m1/s1
SMILES: CCOC(=O)[C@H]1[C@H](C(=C(NC1=O)SCC2=CC=CC=C2)C#N)C3=CC=CS3
InChI: InChI=1S/C20H18N2O3S2/c1-2-25-20(24)17-16(15-9-6-10-26-15)14(11-21)19(22-18(17)23)27-12-13-7-4-3-5-8-13/h3-10,16-17H,2,12H2,1H3,(H,22,23)/t16-,17+/m1/s1
SMILES: C[C@H]([C@@]1(CN(C[C@H]1C2=CC(=C(C=C2)OC)OCC3CC3)C(=O)C(=O)N)C)O
InChI: InChI=1S/C20H28N2O5/c1-12(23)20(2)11-22(19(25)18(21)24)9-15(20)14-6-7-16(26-3)17(8-14)27-10-13-4-5-13/h6-8,12-13,15,23H,4-5,9-11H2,1-3H3,(H2,21,24)/t12-,15+,20+/m1/s1
SMILES: C[C@@H]1CC2C3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)CC5=NC(=CC=C5)CO[N+](=O)[O-])O)C)O)F)C)F
InChI: InChI=1S/C30H34F2N2O9/c1-16-9-20-21-12-23(31)22-11-19(35)7-8-27(22,2)29(21,32)24(36)13-28(20,3)30(16,39)25(37)15-42-26(38)10-17-5-4-6-18(33-17)14-43-34(40)41/h4-8,11,16,20-21,23-24,36,39H,9-10,12-15H2,1-3H3/t16-,20?,21?,23+,24+,27+,28+,29+,30+/m1/s1