EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@@H]1CCC(=NC1)[C@@H](C)[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)OC(=O)C)C)C)OC(=O)C
InChI: InChI=1S/C31H47NO4/c1-18-7-10-27(32-17-18)19(2)29-28(36-21(4)34)16-26-24-9-8-22-15-23(35-20(3)33)11-13-30(22,5)25(24)12-14-31(26,29)6/h8,18-19,23-26,28-29H,7,9-17H2,1-6H3/t18-,19-,23+,24-,25+,26+,28+,29+,30+,31+/m1/s1
SMILES: C1CN(CCN1C2=NC=CC=N2)C(=O)CN3C(=O)[C@@H]4CC=CC[C@@H]4C3=O
InChI: InChI=1S/C18H21N5O3/c24-15(12-23-16(25)13-4-1-2-5-14(13)17(23)26)21-8-10-22(11-9-21)18-19-6-3-7-20-18/h1-3,6-7,13-14H,4-5,8-12H2/t13-,14+
SMILES: C[C@]12CCOC(O[C@@H]1CC[C@@]3([C@@H]2CC[C@@]4([C@]3(CCC4=O)C)O)C)(C)C
InChI: InChI=1S/C21H34O4/c1-17(2)24-13-12-18(3)14-6-11-21(23)15(22)7-10-20(21,5)19(14,4)9-8-16(18)25-17/h14,16,23H,6-13H2,1-5H3/t14-,16-,18-,19-,20+,21-/m1/s1
SMILES: CSC1=C(C2=[N+]([C@@H]3[C@H](S2)CCC[C@@H]3Br)C(=N1)N)C#N
InChI: InChI=1S/C12H13BrN4S2/c1-18-10-6(5-14)11-17(12(15)16-10)9-7(13)3-2-4-8(9)19-11/h7-9,15H,2-4H2,1H3/p+1/t7-,8+,9-/m0/s1
SMILES: C1CCC(CC1)CC(=O)N=C2N([C@@H]3CS(=O)(=O)C[C@H]3S2)C4=CC=C(C=C4)F
InChI: InChI=1S/C19H23FN2O3S2/c20-14-6-8-15(9-7-14)22-16-11-27(24,25)12-17(16)26-19(22)21-18(23)10-13-4-2-1-3-5-13/h6-9,13,16-17H,1-5,10-12H2/t16-,17-/m1/s1
SMILES: CC(C)(C)OC(=O)NC1CCCCC/C=C\[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CSC(=N6)N)C(=O)O
InChI: InChI=1S/C36H44N6O8S/c1-35(2,3)50-34(47)40-24-11-9-7-5-6-8-10-20-17-36(20,32(45)46)41-30(43)28-15-22(18-42(28)31(24)44)49-29-16-26(27-19-51-33(37)39-27)38-25-14-21(48-4)12-13-23(25)29/h8,10,12-14,16,19-20,22,24,28H,5-7,9,11,15,17-18H2,1-4H3,(H2,37,39)(H,40,47)(H,41,43)(H,45,46)/b10-8-/t20-,22-,24?,28+,36-/m1/s1
SMILES: C1=CC=C2C(=C1)C=C[C@H]3N2[C@@H]([C@H](C3(C#N)C#N)C4=CC=C(C=C4)Cl)C(=O)C5=CC=CS5
InChI: InChI=1S/C25H16ClN3OS/c26-18-10-7-17(8-11-18)22-23(24(30)20-6-3-13-31-20)29-19-5-2-1-4-16(19)9-12-21(29)25(22,14-27)15-28/h1-13,21-23H/t21-,22-,23+/m1/s1
SMILES: C1CO[C@@H]2[C@]1(O[C@H]([C@@H]2O)N3C=NC4=C(N=C(N=C43)F)N)CO
InChI: InChI=1S/C12H14FN5O4/c13-11-16-8(14)5-9(17-11)18(4-15-5)10-6(20)7-12(3-19,22-10)1-2-21-7/h4,6-7,10,19-20H,1-3H2,(H2,14,16,17)/t6-,7+,10-,12-/m1/s1
SMILES: CCCCCCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI: InChI=1S/C13H26O5S/c1-2-3-4-5-6-7-19-13-12(17)11(16)10(15)9(8-14)18-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13+/m1/s1
SMILES: C[C@H]1[C@@H]([C@@H](CC12SCCS2)C=O)CO[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C16H30O2S2Si/c1-12-14(11-18-21(5,6)15(2,3)4)13(10-17)9-16(12)19-7-8-20-16/h10,12-14H,7-9,11H2,1-6H3/t12-,13-,14-/m0/s1
SMILES: CC1(O[C@H]([C@@H](O1)C(=C)C2=CC3=C(C=C2)OCO3)CCC=O)C
InChI: InChI=1S/C17H20O5/c1-11(12-6-7-13-15(9-12)20-10-19-13)16-14(5-4-8-18)21-17(2,3)22-16/h6-9,14,16H,1,4-5,10H2,2-3H3/t14-,16-/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)CN5C(=O)CC(C5=O)NC(=O)OCC6=CC=CC=C6)CN7CC[C@@H](C7)O
InChI: InChI=1S/C42H45N3O8/c1-27-37(24-44-18-17-35(47)23-44)52-41(53-39(27)31-15-13-28(25-46)14-16-31)34-12-6-11-33(20-34)32-10-5-9-30(19-32)22-45-38(48)21-36(40(45)49)43-42(50)51-26-29-7-3-2-4-8-29/h2-16,19-20,27,35-37,39,41,46-47H,17-18,21-26H2,1H3,(H,43,50)/t27-,35+,36?,37+,39+,41+/m1/s1
SMILES: C[C@@]12CC[C@H]([C@@]([C@H]1CC3=C([C@H]2CC(=O)N(C)CC4=CC=CC=C4)N=C(S3)NC(=O)C5=CC=C(C=C5)OC)(C)CO)O
InChI: InChI=1S/C32H39N3O5S/c1-31-15-14-26(37)32(2,19-36)25(31)17-24-28(23(31)16-27(38)35(3)18-20-8-6-5-7-9-20)33-30(41-24)34-29(39)21-10-12-22(40-4)13-11-21/h5-13,23,25-26,36-37H,14-19H2,1-4H3,(H,33,34,39)/t23-,25+,26-,31+,32+/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)CSC2=NN=C(S2)NC3=CC=CC=C3
InChI: InChI=1S/C18H24N4OS2/c1-12-7-6-10-15(13(12)2)20-16(23)11-24-18-22-21-17(25-18)19-14-8-4-3-5-9-14/h3-5,8-9,12-13,15H,6-7,10-11H2,1-2H3,(H,19,21)(H,20,23)/t12-,13-,15-/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)C4=CC=CC=C4CNC(=O)[C@@H](CC5=CC=CC=C5)NS(=O)(=O)C6=CC=C(C=C6)C)CSC7=CC=C(C=C7)NC(=O)C
InChI: InChI=1S/C50H51N3O7S2/c1-33-13-27-44(28-14-33)62(57,58)53-46(29-36-9-5-4-6-10-36)49(56)51-30-41-11-7-8-12-45(41)38-19-21-40(22-20-38)50-59-47(32-61-43-25-23-42(24-26-43)52-35(3)55)34(2)48(60-50)39-17-15-37(31-54)16-18-39/h4-28,34,46-48,50,53-54H,29-32H2,1-3H3,(H,51,56)(H,52,55)/t34-,46-,47+,48+,50+/m1/s1
SMILES: CC(C)[C@H]1[C@]2(C3=C(CN1CC4=C2C5=CC=CC=C5N4C(=O)OC(C)(C)C)SC=C3)O
InChI: InChI=1S/C24H28N2O3S/c1-14(2)21-24(28)16-10-11-30-19(16)13-25(21)12-18-20(24)15-8-6-7-9-17(15)26(18)22(27)29-23(3,4)5/h6-11,14,21,28H,12-13H2,1-5H3/t21-,24+/m0/s1
SMILES: CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)OC)NC(=O)[C@@H]3CC=CC[C@H]3C(=O)O
InChI: InChI=1S/C22H23NO6S/c1-3-29-22(27)18-17(13-8-10-14(28-2)11-9-13)12-30-20(18)23-19(24)15-6-4-5-7-16(15)21(25)26/h4-5,8-12,15-16H,3,6-7H2,1-2H3,(H,23,24)(H,25,26)/t15-,16-/m1/s1
SMILES: COC[C@@H]1[C@@H](C=C([C@](O1)(CC=C)C#CC2=CC=CC=C2)OC)CC=C
InChI: InChI=1S/C22H26O3/c1-5-10-19-16-21(24-4)22(14-6-2,25-20(19)17-23-3)15-13-18-11-8-7-9-12-18/h5-9,11-12,16,19-20H,1-2,10,14,17H2,3-4H3/t19-,20-,22+/m1/s1
SMILES: CCCCCCCCCCCCCCCC(=O)NC1CS[C@@H]2[C@H]3[C@H]4C5=C(C[C@H](N4C)[C@@H](N3[C@@H](COC1=O)C6=C7C(=C(C(=C26)OC(=O)C)C)OCO7)O)C=C(C(=C5O)OC)C
InChI: InChI=1S/C46H65N3O10S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33(51)47-30-24-60-44-36-35(43-42(57-25-58-43)27(3)41(36)59-28(4)50)32(23-56-46(30)54)49-38(44)37-34-29(22-31(45(49)53)48(37)5)21-26(2)40(55-6)39(34)52/h21,30-32,37-38,44-45,52-53H,7-20,22-25H2,1-6H3,(H,47,51)/t30?,31-,32-,37+,38+,44-,45-/m0/s1
SMILES: C1[C@@H](N(C(=O)O1)[C@H]2[C@H]3[C@@H](C4=CC=CC=C4CN3C2=O)CC5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C27H24N2O3/c30-26-25(29-23(17-32-27(29)31)19-11-5-2-6-12-19)24-22(15-18-9-3-1-4-10-18)21-14-8-7-13-20(21)16-28(24)26/h1-14,22-25H,15-17H2/t22-,23-,24-,25+/m1/s1
SMILES: COC1=CC=C(C=C1)[C@H]2[C@@H]3CCC4=CC=CC=C4C3=NN2C(=O)C[NH+]5CCOCC5
InChI: InChI=1S/C24H27N3O3/c1-29-19-9-6-18(7-10-19)24-21-11-8-17-4-2-3-5-20(17)23(21)25-27(24)22(28)16-26-12-14-30-15-13-26/h2-7,9-10,21,24H,8,11-16H2,1H3/p+1/t21-,24+/m1/s1
SMILES: C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)OC(=O)C5=CC(=CC=C5)I
InChI: InChI=1S/C26H33IO3/c1-25-12-10-19(30-24(29)16-4-3-5-18(27)14-16)15-17(25)6-7-20-21-8-9-23(28)26(21,2)13-11-22(20)25/h3-5,14,17,19-22H,6-13,15H2,1-2H3/t17-,19+,20-,21-,22-,25-,26-/m0/s1
SMILES: C[C@@H]1[C@@H]([C@H]([C@@H](O[C@@]1(COCC2=CC=CC=C2)OC)OC)OCC3=CC=CC=C3)O
InChI: InChI=1S/C23H30O6/c1-17-20(24)21(28-15-19-12-8-5-9-13-19)22(25-2)29-23(17,26-3)16-27-14-18-10-6-4-7-11-18/h4-13,17,20-22,24H,14-16H2,1-3H3/t17-,20+,21-,22-,23-/m1/s1
SMILES: C[C@@]1(OC[C@@H]2[C@@H](O1)[C@@H]([C@@H]([C@@H](O2)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3C(=O)O)O)O)O)O)O)C(=O)O
InChI: InChI=1S/C15H22O14/c1-15(14(23)24)25-2-3-8(29-15)5(17)7(19)13(26-3)28-9-4(16)6(18)12(22)27-10(9)11(20)21/h3-10,12-13,16-19,22H,2H2,1H3,(H,20,21)(H,23,24)/t3-,4-,5-,6-,7+,8-,9+,10+,12-,13+,15+/m1/s1
SMILES: C[C@H]1CC=C[C@@]2(O1)[C@]3(C(=O)C4=CC=CC=C4C(=O)[C@]3([C@@H]5[C@H](O2)CC(=O)O5)O)O
InChI: InChI=1S/C20H18O8/c1-10-5-4-8-18(27-10)20(25)16(23)12-7-3-2-6-11(12)15(22)19(20,24)17-13(28-18)9-14(21)26-17/h2-4,6-8,10,13,17,24-25H,5,9H2,1H3/t10-,13+,17-,18-,19+,20-/m0/s1
SMILES: CC(=CC(=O)OCC[C@@]1(CC[C@@]2(O1)[C@]3([C@H]([C@@H]([C@H]4[C@@]2(O4)C)O)C(CCC3=O)(C)C)C)C)C
InChI: InChI=1S/C25H38O6/c1-15(2)14-17(27)29-13-12-22(5)10-11-25(31-22)23(6)16(26)8-9-21(3,4)19(23)18(28)20-24(25,7)30-20/h14,18-20,28H,8-13H2,1-7H3/t18-,19+,20-,22-,23+,24-,25+/m0/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CN(CC3=CC=CC4=CC=CC=C43)C(=O)OC5=CC6=CC=CC=C6C=C5)O)C7=C(C=C(C[C@H](CC1)O)C=C7)C(=O)C8CCCCC8)C
InChI: InChI=1S/C51H57NO5/c1-35-12-11-28-50(2)47(45-26-22-36(30-42(53)24-21-35)31-46(45)48(54)39-15-4-3-5-16-39)27-29-51(50,56)34-52(33-41-19-10-18-38-14-8-9-20-44(38)41)49(55)57-43-25-23-37-13-6-7-17-40(37)32-43/h6-10,12-14,17-20,22-23,25-26,31-32,39,42,47,53,56H,3-5,11,15-16,21,24,27-30,33-34H2,1-2H3/t42-,47-,50-,51+/m0/s1
SMILES: C1[C@@H]([C@H]([C@@H]([C@@H]1N2C=NC3=C(N=CN=C32)N)O)N=[N+]=[N-])CO
InChI: InChI=1S/C11H14N8O2/c12-10-8-11(15-3-14-10)19(4-16-8)6-1-5(2-20)7(9(6)21)17-18-13/h3-7,9,20-21H,1-2H2,(H2,12,14,15)/t5-,6-,7-,9-/m1/s1
SMILES: C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)SCF)OC(=O)C5=C(OC=C5)C)C)O)F)C)F
InChI: InChI=1S/C28H31F3O6S/c1-14-9-18-19-11-21(30)20-10-16(32)5-7-25(20,3)27(19,31)22(33)12-26(18,4)28(14,24(35)38-13-29)37-23(34)17-6-8-36-15(17)2/h5-8,10,14,18-19,21-22,33H,9,11-13H2,1-4H3/t14-,18+,19+,21+,22+,25+,26+,27+,28+/m1/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2COC3=CC=CC=C3C2=O)O)O)O
InChI: InChI=1S/C15H18O7/c1-7-11(16)13(18)14(19)15(21-7)22-10-6-20-9-5-3-2-4-8(9)12(10)17/h2-5,7,10-11,13-16,18-19H,6H2,1H3/t7-,10-,11-,13+,14+,15-/m0/s1
SMILES: CCOC(=O)[C@@H]1C=C(C(=O)[C@@H]([C@]1(C2=C(OC=C2)[Si](C)(C)C)O)OCC3=CC=CC=C3)C
InChI: InChI=1S/C24H30O6Si/c1-6-28-22(26)19-14-16(2)20(25)21(30-15-17-10-8-7-9-11-17)24(19,27)18-12-13-29-23(18)31(3,4)5/h7-14,19,21,27H,6,15H2,1-5H3/t19-,21-,24+/m0/s1
SMILES: C1[C@H]([C@@H]1C(=O)N)C2=CC=C(C=C2)NCC3=CC=C(C=C3)C4=CC=CC=C4
InChI: InChI=1S/C23H22N2O/c24-23(26)22-14-21(22)19-10-12-20(13-11-19)25-15-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-13,21-22,25H,14-15H2,(H2,24,26)/t21-,22+/m0/s1
SMILES: C[C@]12CC/C(=N\O)/C([C@@H]1CC[C@@]3(C2=CC(=O)[C@H]4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)C)(C)C
InChI: InChI=1S/C31H47NO4/c1-26(2)13-15-31(25(34)36-8)16-14-30(7)24(19(31)18-26)20(33)17-22-28(5)11-10-23(32-35)27(3,4)21(28)9-12-29(22,30)6/h17,19,21,24,35H,9-16,18H2,1-8H3/b32-23+/t19-,21-,24-,28-,29+,30+,31-/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)/C(=C/C2=CC=C(C=C2)C)/C#N
InChI: InChI=1S/C20H24N2O3/c1-14-7-9-16(10-8-14)11-17(12-21)20(24)25-13-19(23)22-18-6-4-3-5-15(18)2/h7-11,15,18H,3-6,13H2,1-2H3,(H,22,23)/b17-11+/t15-,18-/m0/s1
SMILES: CC[C@]1(C[C@@H](C2=C(C1O)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N(C)C)O
InChI: InChI=1S/C29H35NO10/c1-6-29(37)11-16(40-17-10-14(30(3)4)23(31)12(2)39-17)19-22(28(29)36)27(35)20-21(26(19)34)25(33)18-13(24(20)32)8-7-9-15(18)38-5/h7-9,12,14,16-17,23,28,31,34-37H,6,10-11H2,1-5H3/t12-,14-,16-,17-,23+,28?,29+/m0/s1
SMILES: CC(=O)NC1=CC=C(C=C1)NC(=O)CSC2=C([C@H]([C@@H](C(=O)N2)C(=O)OC)C3=CC=C(C=C3)Cl)C#N
InChI: InChI=1S/C24H21ClN4O5S/c1-13(30)27-16-7-9-17(10-8-16)28-19(31)12-35-23-18(11-26)20(14-3-5-15(25)6-4-14)21(22(32)29-23)24(33)34-2/h3-10,20-21H,12H2,1-2H3,(H,27,30)(H,28,31)(H,29,32)/t20-,21+/m1/s1
SMILES: C1C=C[C@@H]2[C@H]1[C@H](NC3=C2C=C(C=C3)Cl)C4=CC(=CC=C4)[N+](=O)[O-]
InChI: InChI=1S/C18H15ClN2O2/c19-12-7-8-17-16(10-12)14-5-2-6-15(14)18(20-17)11-3-1-4-13(9-11)21(22)23/h1-5,7-10,14-15,18,20H,6H2/t14-,15+,18-/m1/s1
SMILES: CCCCCCCCO[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)CO)O)O)O)O)O
InChI: InChI=1S/C20H38O11/c1-2-3-4-5-6-7-8-28-19-17(27)15(25)18(12(10-22)30-19)31-20-16(26)14(24)13(23)11(9-21)29-20/h11-27H,2-10H2,1H3/t11-,12-,13-,14+,15-,16-,17-,18-,19-,20-/m1/s1
SMILES: CCC1=C[C@H]2C[C@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC
InChI: InChI=1S/C45H54N4O8/c1-7-27-20-28-23-44(40(51)55-5,36-30(14-18-48(24-27)25-28)29-12-9-10-13-33(29)46-36)32-21-31-34(22-35(32)54-4)47-37-43(31)16-19-49-17-11-15-42(8-2,38(43)49)39(57-26(3)50)45(37,53)41(52)56-6/h9-13,15,20-22,28,37-39,46-47,53H,7-8,14,16-19,23-25H2,1-6H3/t28-,37+,38-,39+,42+,43-,44+,45-/m0/s1
SMILES: C[C@H]1N([C@]2([C@@](O1)(N=[N+]([N-]2)C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C28H24N4O/c1-22-31(25-18-10-4-11-19-25)27(23-14-6-2-7-15-23)28(33-22,24-16-8-3-9-17-24)30-32(29-27)26-20-12-5-13-21-26/h2-22H,1H3/t22-,27-,28+/m0/s1
SMILES: C[C@]12CC(C3=CC=CC=C3[C@@]1(N(C(=O)O2)CCC4=CC(=C(C=C4)OC)OC)C)(C)C
InChI: InChI=1S/C25H31NO4/c1-23(2)16-24(3)25(4,19-10-8-7-9-18(19)23)26(22(27)30-24)14-13-17-11-12-20(28-5)21(15-17)29-6/h7-12,15H,13-14,16H2,1-6H3/t24-,25-/m0/s1
SMILES: CSC1=CC=C(C=C1)S(=O)(=O)C[C@H]2CCCC[C@H]2C(=O)NCC#N
InChI: InChI=1S/C17H22N2O3S2/c1-23-14-6-8-15(9-7-14)24(21,22)12-13-4-2-3-5-16(13)17(20)19-11-10-18/h6-9,13,16H,2-5,11-12H2,1H3,(H,19,20)/t13-,16-/m1/s1
SMILES: CC1=CC=C(C=C1)C(=O)COC2=CC=C(C=C2)N3C(=O)[C@H]4[C@@H]5CC[C@@H](C5)[C@H]4C3=O
InChI: InChI=1S/C24H23NO4/c1-14-2-4-15(5-3-14)20(26)13-29-19-10-8-18(9-11-19)25-23(27)21-16-6-7-17(12-16)22(21)24(25)28/h2-5,8-11,16-17,21-22H,6-7,12-13H2,1H3/t16-,17+,21+,22-
SMILES: C[C@]12CC[C@@H]3[C@@H]([C@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)OP(=O)(N5CC5)N6CC6)C
InChI: InChI=1S/C23H35N2O3P/c1-22-9-7-17(28-29(27,24-11-12-24)25-13-14-25)15-16(22)3-4-18-19-5-6-21(26)23(19,2)10-8-20(18)22/h3,17-20H,4-15H2,1-2H3/t17-,18+,19+,20+,22-,23-/m0/s1
SMILES: C[NH+](C)CCN1C(=O)[C@H]2[C@@H]3C[C@H]([C@@H]2C1=O)C=C3
InChI: InChI=1S/C13H18N2O2/c1-14(2)5-6-15-12(16)10-8-3-4-9(7-8)11(10)13(15)17/h3-4,8-11H,5-7H2,1-2H3/p+1/t8-,9+,10-,11-/m0/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)OP(=O)(O)O
InChI: InChI=1S/C9H14N2O11P2/c12-7-1-2-11(9(13)10-7)8-3-5(22-24(17,18)19)6(21-8)4-20-23(14,15)16/h1-2,5-6,8H,3-4H2,(H,10,12,13)(H2,14,15,16)(H2,17,18,19)/t5-,6+,8+/m0/s1
SMILES: C[C@H]1C/C(=C/C=C/[C@@H]([C@H](OC(=O)/C(=C/C(=C/[C@H]([C@H]1O)C)/C)/OC)[C@@H](C)COC(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC)OC)/C
InChI: InChI=1S/C45H56O8/c1-30-14-13-17-40(50-8)43(53-44(47)41(51-9)28-31(2)27-33(4)42(46)32(3)26-30)34(5)29-52-45(35-15-11-10-12-16-35,36-18-22-38(48-6)23-19-36)37-20-24-39(49-7)25-21-37/h10-25,27-28,32-34,40,42-43,46H,26,29H2,1-9H3/b17-13+,30-14+,31-27+,41-28-/t32-,33+,34-,40-,42-,43+/m0/s1
SMILES: C[C@H]1/C=C/C=C(\C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@@H]([C@@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)/C
InChI: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22-,23+,24+,27-,35-,36+,39-,43-/m0/s1
SMILES: CC1=CC(=NO1)N2C(=O)[C@H]3CC[C@@H](C[C@@H]3C2=O)C4=CC=CC=C4
InChI: InChI=1S/C18H18N2O3/c1-11-9-16(19-23-11)20-17(21)14-8-7-13(10-15(14)18(20)22)12-5-3-2-4-6-12/h2-6,9,13-15H,7-8,10H2,1H3/t13-,14-,15-/m0/s1
SMILES: C[C@@H]1[C@@H](C[C@H]([C@H](O1)O[C@H]2[C@@H]([C@H]3COCCCCCCOC[C@@H]4[C@@H]([C@@H]([C@H]([C@H](O4)O[C@@H]2[C@H](O3)OC)O)O)O)O)O)O
InChI: InChI=1S/C25H44O14/c1-12-13(26)9-14(27)23(35-12)38-21-18(29)16-11-34-8-6-4-3-5-7-33-10-15-17(28)19(30)20(31)24(36-15)39-22(21)25(32-2)37-16/h12-31H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17+,18-,19+,20-,21+,22+,23-,24-,25+/m1/s1
SMILES: C1C2=CC=CC3=C2C4=C(C=C3)C5=C(C=C41)[C@H]([C@@H]([C@H]6[C@@H]5O6)O)O
InChI: InChI=1S/C19H14O3/c20-16-12-7-10-6-9-3-1-2-8-4-5-11(14(10)13(8)9)15(12)18-19(22-18)17(16)21/h1-5,7,16-21H,6H2/t16-,17+,18-,19+/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)NC(=O)NCC4=CC=CC=C4)CSC5=NN=NN5C6=CC=CC=C6
InChI: InChI=1S/C34H34N6O4S/c1-23-30(22-45-34-37-38-39-40(34)29-10-6-3-7-11-29)43-32(44-31(23)26-14-12-25(21-41)13-15-26)27-16-18-28(19-17-27)36-33(42)35-20-24-8-4-2-5-9-24/h2-19,23,30-32,41H,20-22H2,1H3,(H2,35,36,42)/t23-,30+,31+,32+/m0/s1
SMILES: C[C@]1([C@H](C[C@@H]2[C@@H](O1)CO[C@@H](O2)C3=CC=CC=C3)O)CO
InChI: InChI=1S/C15H20O5/c1-15(9-16)13(17)7-11-12(20-15)8-18-14(19-11)10-5-3-2-4-6-10/h2-6,11-14,16-17H,7-9H2,1H3/t11-,12+,13+,14+,15-/m1/s1
SMILES: C[C@]12CC[C@@H]3[C@]4(CCC(C[C@]45C=C[C@@]3([C@@H]1CC[C@]2(CN(CC67CC8CC(C6)CC(C8)C7)C(=O)OC9=CC1=CC=CC=C1C=C9)O)C(=C5)C(=O)C1=CC=CO1)O)C
InChI: InChI=1S/C49H57NO6/c1-44-14-11-36(51)27-47(44)17-18-49(38(28-47)42(52)39-8-5-19-55-39)40(44)12-15-45(2)41(49)13-16-48(45,54)30-50(29-46-24-31-20-32(25-46)22-33(21-31)26-46)43(53)56-37-10-9-34-6-3-4-7-35(34)23-37/h3-10,17-19,23,28,31-33,36,40-41,51,54H,11-16,20-22,24-27,29-30H2,1-2H3/t31?,32?,33?,36?,40-,41-,44-,45+,46?,47+,48-,49-/m1/s1
SMILES: CC(C)C[C@H](C(=O)[C@H](C#N)C1=CC=CC=N1)N2C(=O)[C@@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C21H23N3O3/c1-13(2)11-18(19(25)16(12-22)17-9-5-6-10-23-17)24-20(26)14-7-3-4-8-15(14)21(24)27/h3-6,9-10,13-16,18H,7-8,11H2,1-2H3/t14-,15+,16-,18-/m1/s1
SMILES: CC(C)CC1=C[C@@H]2C(=C([C@]1(C[C@@]2(C)OC)C)OS(=O)(=O)C(F)(F)F)CC=C
InChI: InChI=1S/C19H27F3O4S/c1-7-8-14-15-10-13(9-12(2)3)17(4,11-18(15,5)25-6)16(14)26-27(23,24)19(20,21)22/h7,10,12,15H,1,8-9,11H2,2-6H3/t15-,17+,18-/m1/s1
SMILES: CC1(CC(C(N1O)(C)C)C(=O)O[C@@H]2[C@@H]([C@H](O[C@H]2N3C=NC4=C(N=CN=C43)N)COP(=O)(O)O)O)C
InChI: InChI=1S/C19H29N6O9P/c1-18(2)5-9(19(3,4)25(18)28)17(27)34-13-12(26)10(6-32-35(29,30)31)33-16(13)24-8-23-11-14(20)21-7-22-15(11)24/h7-10,12-13,16,26,28H,5-6H2,1-4H3,(H2,20,21,22)(H2,29,30,31)/t9?,10-,12-,13-,16-/m1/s1
SMILES: CC[C@@H](C)[C@H](C(=O)N1CC[C@H]2[C@H]1C3(CCC3)C(=O)N2C(=O)C4CC4)NC(=O)OC(C)(C)C
InChI: InChI=1S/C24H37N3O5/c1-6-14(2)17(25-22(31)32-23(3,4)5)20(29)26-13-10-16-18(26)24(11-7-12-24)21(30)27(16)19(28)15-8-9-15/h14-18H,6-13H2,1-5H3,(H,25,31)/t14-,16+,17-,18+/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)COC(=O)C2=CC(=C(C=C2[N+](=O)[O-])OC)OC
InChI: InChI=1S/C18H24N2O7/c1-11-6-4-5-7-13(11)19-17(21)10-27-18(22)12-8-15(25-2)16(26-3)9-14(12)20(23)24/h8-9,11,13H,4-7,10H2,1-3H3,(H,19,21)/t11-,13-/m1/s1
SMILES: C[C@H]([C@@H]1[C@H](N(C1=O)C2=CC=C(C=C2)OC)C(=O)OC)[Si](C)(C)C3=CC=CC=C3
InChI: InChI=1S/C22H27NO4Si/c1-15(28(4,5)18-9-7-6-8-10-18)19-20(22(25)27-3)23(21(19)24)16-11-13-17(26-2)14-12-16/h6-15,19-20H,1-5H3/t15-,19-,20+/m1/s1
SMILES: C[C@H]1CC/C=C(/C[C@@]2(C(=C(C(=O)O2)C)[C@@H]([C@H]([C@@]3(CC[C@H]1O3)C)OC(=O)C)OC(=O)C)O)\C
InChI: InChI=1S/C24H34O8/c1-13-8-7-9-14(2)18-10-11-23(6,31-18)21(30-17(5)26)20(29-16(4)25)19-15(3)22(27)32-24(19,28)12-13/h8,14,18,20-21,28H,7,9-12H2,1-6H3/b13-8+/t14-,18+,20-,21+,23-,24+/m0/s1
SMILES: COC1=CC=C(C=C1)[C@]23CCCC[C@H]2[C@H]4[C@@H]3C(=O)C(=CC4=O)OC
InChI: InChI=1S/C20H22O4/c1-23-13-8-6-12(7-9-13)20-10-4-3-5-14(20)17-15(21)11-16(24-2)19(22)18(17)20/h6-9,11,14,17-18H,3-5,10H2,1-2H3/t14-,17+,18+,20+/m0/s1
SMILES: CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC3=CC=CC=C3)C
InChI: InChI=1S/C24H21F17O4/c1-16(2)44-14-13(42-10-11-6-4-3-5-7-11)12(43-15(14)45-16)8-9-17(25,26)18(27,28)19(29,30)20(31,32)21(33,34)22(35,36)23(37,38)24(39,40)41/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15-/m1/s1
SMILES: C1[C@@H]([C@H]([C@@H]([C@@H](O1)C(=O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O
InChI: InChI=1S/C12H21NO19S3/c14-6-3(2-29-34(22,23)24)30-12(5(8(6)16)13-33(19,20)21)31-9-7(15)4(32-35(25,26)27)1-28-10(9)11(17)18/h3-10,12-16H,1-2H2,(H,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)/t3-,4+,5-,6-,7-,8-,9+,10-,12-/m1/s1
SMILES: C[C@@]12CCC(=O)C=C1CC[C@H]3[C@@H]2CC[C@]4([C@@H]3CC[C@]4(C(=O)CO)O)C
InChI: InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16-,17+,19+,20-,21+/m0/s1
SMILES: CCCN([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)NC6=C(C=C(C=C6)OC)OC)OCC=C)CCCCO)CCCCO)C(=O)OCC
InChI: InChI=1S/C47H65N3O12/c1-6-22-50(46(54)57-8-3)41-30-38(49-62-42-17-11-14-26-58-42)35-27-31(15-9-12-23-51)34(16-10-13-24-52)43-36-28-33(19-21-39(36)61-47(41,44(35)43)59-25-7-2)60-45(53)48-37-20-18-32(55-4)29-40(37)56-5/h7,18-21,27-29,31,34,41-44,51-52H,2,6,8-17,22-26,30H2,1,3-5H3,(H,48,53)/t31-,34+,41-,42?,43+,44+,47+/m0/s1
SMILES: CCCCCO[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)CO)O)O)NC(=O)C
InChI: InChI=1S/C13H25NO6/c1-3-4-5-6-19-13-10(14-8(2)16)12(18)11(17)9(7-15)20-13/h9-13,15,17-18H,3-7H2,1-2H3,(H,14,16)/t9-,10-,11+,12-,13+/m0/s1
SMILES: COC(=O)C[C@@H]1C[C@@H]([C@H]([C@@H](O1)C=O)OCC2=CC=CC=C2)OCC3=CC=CC=C3
InChI: InChI=1S/C23H26O6/c1-26-22(25)13-19-12-20(27-15-17-8-4-2-5-9-17)23(21(14-24)29-19)28-16-18-10-6-3-7-11-18/h2-11,14,19-21,23H,12-13,15-16H2,1H3/t19-,20-,21-,23+/m0/s1
SMILES: CC[C@@]12C=CCN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=CC2=O
InChI: InChI=1S/C19H20N2O/c1-2-18-8-5-10-21-11-9-19(17(18)21)13-6-3-4-7-14(13)20-15(19)12-16(18)22/h3-8,12,17,20H,2,9-11H2,1H3/t17-,18-,19-/m0/s1
SMILES: CCC1=CC(=O)OC2=C1C(=CC(=C2)C)OCC(=O)N3CC[C@]4(CCCC[C@@H]4C3)O
InChI: InChI=1S/C23H29NO5/c1-3-16-12-21(26)29-19-11-15(2)10-18(22(16)19)28-14-20(25)24-9-8-23(27)7-5-4-6-17(23)13-24/h10-12,17,27H,3-9,13-14H2,1-2H3/t17-,23+/m1/s1
SMILES: CC(C)COC(=O)C1=CC2=C(C=C1)N[C@H]([C@@H]3[C@H]2C=CC3)C4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C23H24N2O4/c1-14(2)13-29-23(26)16-8-11-21-20(12-16)18-4-3-5-19(18)22(24-21)15-6-9-17(10-7-15)25(27)28/h3-4,6-12,14,18-19,22,24H,5,13H2,1-2H3/t18-,19+,22+/m1/s1
SMILES: CC1(CCN(C1)CCOC2=CC=C(C=C2)[C@H]3[C@H](SC4=C(O3)C=CC(=C4)O)C5=CC(=CC=C5)O)C
InChI: InChI=1S/C28H31NO4S/c1-28(2)12-13-29(18-28)14-15-32-23-9-6-19(7-10-23)26-27(20-4-3-5-21(30)16-20)34-25-17-22(31)8-11-24(25)33-26/h3-11,16-17,26-27,30-31H,12-15,18H2,1-2H3/t26-,27+/m0/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@@H]([NH2+]C3)C4=CC=C(C=C4)CN)C(=O)O)[C@@H](C)O.[Cl-]
InChI: InChI=1S/C21H27N3O4S.ClH/c1-10-17-16(11(2)25)20(26)24(17)18(21(27)28)19(10)29-14-7-15(23-9-14)13-5-3-12(8-22)4-6-13;/h3-6,10-11,14-17,23,25H,7-9,22H2,1-2H3,(H,27,28);1H/t10-,11-,14+,15-,16-,17-;/m1./s1
SMILES: COC1=C(C=CC(=C1)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O
InChI: InChI=1S/C26H32O11/c1-32-18-7-12(3-5-16(18)28)24-14-10-35-25(15(14)11-34-24)13-4-6-17(19(8-13)33-2)36-26-23(31)22(30)21(29)20(9-27)37-26/h3-8,14-15,20-31H,9-11H2,1-2H3/t14-,15-,20-,21-,22+,23-,24+,25+,26-/m1/s1
SMILES: COC1=CC=C(C=C1)[S@@](=O)C[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O
InChI: InChI=1S/C17H19N5O5S/c1-26-9-2-4-10(5-3-9)28(25)6-11-13(23)14(24)17(27-11)22-8-21-12-15(18)19-7-20-16(12)22/h2-5,7-8,11,13-14,17,23-24H,6H2,1H3,(H2,18,19,20)/t11-,13-,14-,17-,28+/m1/s1
SMILES: COC(=O)C(C1CCCCN1)C2=CC=CC=C2.C1CC1CN2CC[C@]34[C@@H]5C(=O)CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O
InChI: InChI=1S/C20H23NO4.C14H19NO2/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11;1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h3-4,11,15,18,22,24H,1-2,5-10H2;2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t15-,18+,19+,20-;/m1./s1
SMILES: CC1([C@H](O[C@@H]([C@@H]([C@H]1OC)O)C(OCC=C)OCC=C)C[C@H](COC)OC)C
InChI: InChI=1S/C20H36O7/c1-8-10-25-19(26-11-9-2)17-16(21)18(24-7)20(3,4)15(27-17)12-14(23-6)13-22-5/h8-9,14-19,21H,1-2,10-13H2,3-7H3/t14-,15-,16+,17+,18-/m1/s1
SMILES: CC1=CC=C(O1)[C@@H]2[C@H]([C@](NC(=O)N2)(C(F)(F)F)O)C(=O)C3=CC=CC=C3
InChI: InChI=1S/C17H15F3N2O4/c1-9-7-8-11(26-9)13-12(14(23)10-5-3-2-4-6-10)16(25,17(18,19)20)22-15(24)21-13/h2-8,12-13,25H,1H3,(H2,21,22,24)/t12-,13+,16+/m0/s1
SMILES: CC1=C(C=C(C=C1)NC2=NN=C(S2)S[C@@H]3CS(=O)(=O)C[C@@H]3O)C
InChI: InChI=1S/C14H17N3O3S3/c1-8-3-4-10(5-9(8)2)15-13-16-17-14(22-13)21-12-7-23(19,20)6-11(12)18/h3-5,11-12,18H,6-7H2,1-2H3,(H,15,16)/t11-,12+/m0/s1
SMILES: COC1=CC(=CC2=C1O[C@H]3[C@@H]2C(=C[C@H]([C@@H]3O)N(CC45CC6CC(C4)CC(C6)C5)C(=O)CC7CCCC7)C(=O)NCCO)CO
InChI: InChI=1S/C35H48N2O7/c1-43-28-12-24(18-39)11-25-30-26(34(42)36-6-7-38)14-27(31(41)33(30)44-32(25)28)37(29(40)13-20-4-2-3-5-20)19-35-15-21-8-22(16-35)10-23(9-21)17-35/h11-12,14,20-23,27,30-31,33,38-39,41H,2-10,13,15-19H2,1H3,(H,36,42)/t21?,22?,23?,27-,30+,31+,33+,35?/m1/s1
SMILES: CC(=O)O[C@H]1[C@H](OC2=C([C@H]1OC(=O)C)C(=CC(=C2)OC(=O)C)OC(=O)C)C3=CC=C(C=C3)OC(=O)C
InChI: InChI=1S/C25H24O11/c1-12(26)31-18-8-6-17(7-9-18)23-25(35-16(5)30)24(34-15(4)29)22-20(33-14(3)28)10-19(32-13(2)27)11-21(22)36-23/h6-11,23-25H,1-5H3/t23-,24-,25+/m1/s1
SMILES: C[C@H](C(=O)NC1=NN=C(S1)C2CC2)N3C(=O)[C@@H]4CC=CC[C@@H]4C3=O
InChI: InChI=1S/C16H18N4O3S/c1-8(12(21)17-16-19-18-13(24-16)9-6-7-9)20-14(22)10-4-2-3-5-11(10)15(20)23/h2-3,8-11H,4-7H2,1H3,(H,17,19,21)/t8-,10-,11+/m1/s1
SMILES: C[C@]1(CC(=O)[C@H]([C@@H]([C@@H]1C(=O)OC(C)(C)C)C2=CC(=C(C=C2)O)OC)C(=O)OC(C)(C)C)O
InChI: InChI=1S/C24H34O8/c1-22(2,3)31-20(27)18-15(26)12-24(7,29)19(21(28)32-23(4,5)6)17(18)13-9-10-14(25)16(11-13)30-8/h9-11,17-19,25,29H,12H2,1-8H3/t17-,18+,19+,24+/m0/s1
SMILES: C[C@H]1[C@H](CC[C@@H](O1)O[C@@]23CO[C@@]4([C@@]2(C(=O)C5=C(C3=O)C=C6C=C(C7=C(C6=C5O)CN(C7=O)C)O)OC(=O)C4)OC)O
InChI: InChI=1S/C28H27NO12/c1-11-15(30)4-5-18(39-11)41-26-10-38-27(37-3)8-17(32)40-28(26,27)24(35)21-13(23(26)34)6-12-7-16(31)20-14(19(12)22(21)33)9-29(2)25(20)36/h6-7,11,15,18,30-31,33H,4-5,8-10H2,1-3H3/t11-,15-,18-,26+,27-,28-/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)CNC(=O)CC23CC4CC(C2)CC(C4)C3
InChI: InChI=1S/C21H34N2O2/c1-14-4-2-3-5-18(14)23-20(25)13-22-19(24)12-21-9-15-6-16(10-21)8-17(7-15)11-21/h14-18H,2-13H2,1H3,(H,22,24)(H,23,25)/t14-,15?,16?,17?,18-,21?/m1/s1