EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CN1CC[C@@H]([C@H](C1)CC(=O)NC23CC4CC(C2)CC(C4)C3)C5=CC=C(C=C5)Cl
InChI: InChI=1S/C24H33ClN2O/c1-27-7-6-22(19-2-4-21(25)5-3-19)20(15-27)11-23(28)26-24-12-16-8-17(13-24)10-18(9-16)14-24/h2-5,16-18,20,22H,6-15H2,1H3,(H,26,28)/t16?,17?,18?,20-,22+,24?/m0/s1
SMILES: C1CC2=C(C=CC(=C2)Br)[C@@]3([C@@H]1NC(=O)CC3)CC4=CC=CC=C4
InChI: InChI=1S/C20H20BrNO/c21-16-7-8-17-15(12-16)6-9-18-20(17,11-10-19(23)22-18)13-14-4-2-1-3-5-14/h1-5,7-8,12,18H,6,9-11,13H2,(H,22,23)/t18-,20+/m1/s1
SMILES: CCOC(=O)OC(=O)[C@@]1(CC=C2[C@@H](C1)CC[C@H]3[C@]2(CCC[C@@]3(C)C(=O)OC)C)C
InChI: InChI=1S/C23H34O6/c1-6-28-20(26)29-18(24)21(2)13-10-16-15(14-21)8-9-17-22(16,3)11-7-12-23(17,4)19(25)27-5/h10,15,17H,6-9,11-14H2,1-5H3/t15-,17+,21-,22+,23-/m1/s1
SMILES: CCO[C@H]1[C@@H]([C@H](C=C(O1)C(=O)N2CCOCC2)C3=CC=C(C=C3)C(=O)OC)CCOCCOCCO
InChI: InChI=1S/C26H37NO9/c1-3-35-26-21(8-12-32-16-17-34-15-11-28)22(19-4-6-20(7-5-19)25(30)31-2)18-23(36-26)24(29)27-9-13-33-14-10-27/h4-7,18,21-22,26,28H,3,8-17H2,1-2H3/t21-,22-,26-/m1/s1
SMILES: C[C@]12CC[C@@H]3[C@@H]([C@@H]1CC[C@@]2(C)O)CCC4=CC(=CC[C@@]34C)NOCC(=O)NCC(=O)O
InChI: InChI=1S/C24H36N2O5/c1-22-9-6-16(26-31-14-20(27)25-13-21(28)29)12-15(22)4-5-17-18(22)7-10-23(2)19(17)8-11-24(23,3)30/h6,12,17-19,26,30H,4-5,7-11,13-14H2,1-3H3,(H,25,27)(H,28,29)/t17-,18+,19-,22+,23-,24+/m0/s1
SMILES: C1CC1C(=O)N=C2N([C@@H]3CS(=O)(=O)C[C@H]3S2)C4=CC=CC=C4C(F)(F)F
InChI: InChI=1S/C16H15F3N2O3S2/c17-16(18,19)10-3-1-2-4-11(10)21-12-7-26(23,24)8-13(12)25-15(21)20-14(22)9-5-6-9/h1-4,9,12-13H,5-8H2/t12-,13-/m1/s1
SMILES: C[N+]12CCCC[C@@H]1[C@@H](CCC2)COC(=O)/C=C/C3=C(C(=CC=C3)OC)OC
InChI: InChI=1S/C22H32NO4/c1-23-14-5-4-10-19(23)18(9-7-15-23)16-27-21(24)13-12-17-8-6-11-20(25-2)22(17)26-3/h6,8,11-13,18-19H,4-5,7,9-10,14-16H2,1-3H3/q+1/b13-12+/t18-,19+,23?/m0/s1
SMILES: CC1(O[C@@H]2[C@@H](O1)C(OP(OC2(C3=CC=CC=C3)C4=CC=CC=C4)O[C@H](C5=CC=CC=C5)[C@H](C6=CC=CC=C6)N=CC7=CC=C(C=C7)Cl)(C8=CC=CC=C8)C9=CC=CC=C9)C
InChI: InChI=1S/C52H45ClNO5P/c1-50(2)55-48-49(56-50)52(43-29-17-7-18-30-43,44-31-19-8-20-32-44)59-60(58-51(48,41-25-13-5-14-26-41)42-27-15-6-16-28-42)57-47(40-23-11-4-12-24-40)46(39-21-9-3-10-22-39)54-37-38-33-35-45(53)36-34-38/h3-37,46-49H,1-2H3/t46-,47+,48+,49+/m0/s1
SMILES: [2H][C@]1(C[C@@H]2[C@@H]([C@H]1N(C2=O)CC3=CC=C(C=C3)OC)Br)Br
InChI: InChI=1S/C14H15Br2NO2/c1-19-9-4-2-8(3-5-9)7-17-13-11(15)6-10(12(13)16)14(17)18/h2-5,10-13H,6-7H2,1H3/t10-,11-,12+,13+/m1/s1/i11D
SMILES: C1C[C@H]2[C@@H]([C@H]([C@@H]1O2)C(=O)NC3=CC=C(C=C3)O)C(=O)O
InChI: InChI=1S/C14H15NO5/c16-8-3-1-7(2-4-8)15-13(17)11-9-5-6-10(20-9)12(11)14(18)19/h1-4,9-12,16H,5-6H2,(H,15,17)(H,18,19)/t9-,10+,11+,12+/m1/s1
SMILES: C[S+](C)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI: InChI=1S/C12H18N5O3S/c1-21(2)3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17/h4-6,8-9,12,18-19H,3H2,1-2H3,(H2,13,14,15)/q+1/t6-,8-,9-,12-/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@@]12CCC(C2=O)C(=O)OC)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C19H34O4Si/c1-13-9-8-10-15(23-24(6,7)18(2,3)4)19(13)12-11-14(16(19)20)17(21)22-5/h13-15H,8-12H2,1-7H3/t13-,14?,15-,19-/m1/s1
SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)O)C
InChI: InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13,15-19,24H,4-11H2,1-3H3/t13-,15-,16+,17-,18-,19+,20-,21+/m0/s1
SMILES: C1=COC(=C1)CNC2=C3C(=CN=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI: InChI=1S/C15H17N5O5/c21-6-10-12(22)13(23)15(25-10)20-7-17-11-9(20)5-18-19-14(11)16-4-8-2-1-3-24-8/h1-3,5,7,10,12-13,15,21-23H,4,6H2,(H,16,19)/t10-,12-,13-,15-/m1/s1
SMILES: CCOC(=O)C1=C(C=CC(=C1)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]3C2=O)C4=C(C5=CC=CC=C5)C6=CC=CC=C6)Cl
InChI: InChI=1S/C31H24ClNO4/c1-2-37-31(36)23-17-20(13-16-24(23)32)33-29(34)27-21-14-15-22(28(27)30(33)35)26(21)25(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-17,21-22,27-28H,2H2,1H3/t21-,22+,27+,28-
SMILES: CCC(=O)[C@@H]1[C@H]2CCC(N2CCCN(CCSC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)CC(=O)NCCSC(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8)C[C@H]1C9=CC1=CC=CC=C1C=C9
InChI: InChI=1S/C67H69N3O2S2/c1-2-63(71)65-61(53-39-38-51-24-21-22-25-52(51)48-53)49-60-40-41-62(65)70(60)44-23-43-69(45-47-74-67(57-32-15-6-16-33-57,58-34-17-7-18-35-58)59-36-19-8-20-37-59)50-64(72)68-42-46-73-66(54-26-9-3-10-27-54,55-28-11-4-12-29-55)56-30-13-5-14-31-56/h3-22,24-39,48,60-62,65H,2,23,40-47,49-50H2,1H3,(H,68,72)/t60?,61-,62+,65-/m0/s1
SMILES: C=CCO[C@@]12[C@H](CC(=NOC3CCCCO3)C4=C[C@@H]([C@H]([C@@H]([C@@H]41)C5=C(O2)C=CC(=C5)OCCSC6=CC=CC=C6)CCCCO)CCCCO)N(CC7=CC=CC8=CC=CC=C87)C(=O)C9CC9
InChI: InChI=1S/C55H66N2O8S/c1-2-30-63-55-50(57(54(60)39-24-25-39)37-41-18-14-17-38-15-6-7-21-44(38)41)36-48(56-65-51-23-10-13-31-62-51)46-34-40(16-8-11-28-58)45(22-9-12-29-59)52(53(46)55)47-35-42(26-27-49(47)64-55)61-32-33-66-43-19-4-3-5-20-43/h2-7,14-15,17-21,26-27,34-35,39-40,45,50-53,58-59H,1,8-13,16,22-25,28-33,36-37H2/t40-,45+,50-,51?,52+,53+,55+/m0/s1
SMILES: COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)NC6=C(C=CC=C6F)C(=O)C7=CC=C(C=C7)Cl
InChI: InChI=1S/C34H27ClFNO8/c1-41-26-10-17(11-27(42-2)33(26)39)28-20-12-24-25(45-15-44-24)13-21(20)30(22-14-43-34(40)29(22)28)37-31-19(4-3-5-23(31)36)32(38)16-6-8-18(35)9-7-16/h3-13,22,28-30,37,39H,14-15H2,1-2H3/t22-,28+,29-,30+/m0/s1
SMILES: C/C=C\C[C@@]1([C@@H]2[C@H](O[C@@H]1C3COC(O3)(C)C)OC(O2)(C)C)OC
InChI: InChI=1S/C17H28O6/c1-7-8-9-17(18-6)12(11-10-19-15(2,3)21-11)20-14-13(17)22-16(4,5)23-14/h7-8,11-14H,9-10H2,1-6H3/b8-7-/t11?,12-,13+,14-,17-/m1/s1
SMILES: C1C[NH+](CC[NH+]1C[C@H]2C[C@H]3C[C@@H]2C=C3)CC4=CC=CO4
InChI: InChI=1S/C17H24N2O/c1-2-17(20-9-1)13-19-7-5-18(6-8-19)12-16-11-14-3-4-15(16)10-14/h1-4,9,14-16H,5-8,10-13H2/p+2/t14-,15+,16-/m1/s1
SMILES: CCCCCCCCCCCCCCC(CCCCCCCCC)CC(=O)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)CC(CCCCCCCCCCC)O)O)CO)OP(=O)(O)O
InChI: InChI=1S/C46H90NO11P/c1-4-7-10-13-16-18-19-20-22-24-27-30-33-38(32-29-26-23-15-12-9-6-3)35-42(51)57-45-43(46(52)56-40(37-48)44(45)58-59(53,54)55)47-41(50)36-39(49)34-31-28-25-21-17-14-11-8-5-2/h38-40,43-46,48-49,52H,4-37H2,1-3H3,(H,47,50)(H2,53,54,55)/t38?,39?,40-,43-,44-,45-,46?/m1/s1
SMILES: C1CC[C@@H]2[C@H](C1)CCCN2C(=O)COC(=O)[C@H](CC3=CC=CC=C3)NC(=O)N
InChI: InChI=1S/C21H29N3O4/c22-21(27)23-17(13-15-7-2-1-3-8-15)20(26)28-14-19(25)24-12-6-10-16-9-4-5-11-18(16)24/h1-3,7-8,16-18H,4-6,9-14H2,(H3,22,23,27)/t16-,17+,18-/m1/s1
SMILES: C[C@]12C[C@H](CC(C1)(C)C)N(C2)C[C@@H]3CCCN4[C@@H]3CCCC4
InChI: InChI=1S/C20H36N2/c1-19(2)11-17-12-20(3,14-19)15-22(17)13-16-7-6-10-21-9-5-4-8-18(16)21/h16-18H,4-15H2,1-3H3/t16-,17-,18+,20-/m0/s1
SMILES: C/C=C(\C)/C(=O)O[C@@H]1[C@@H]([C@@H](C[C@H]2[C@@]1(O2)C)C(=C)C(C[C@H]3C(O3)(C)C)OC(=O)/C(=C/C)/C)OC(=O)C
InChI: InChI=1S/C27H38O8/c1-10-14(3)24(29)32-19(13-20-26(7,8)34-20)16(5)18-12-21-27(9,35-21)23(22(18)31-17(6)28)33-25(30)15(4)11-2/h10-11,18-23H,5,12-13H2,1-4,6-9H3/b14-10+,15-11+/t18-,19?,20-,21-,22+,23+,27-/m0/s1
SMILES: COC1=C(C=C(C=C1)[C@H]2[C@@H](N3[C@@H](C24C(=O)C5=CC=CC=C5C4=O)C=CC6=C3C=CC(=C6)Cl)C(=O)C7=CC=CC=C7)OC
InChI: InChI=1S/C35H26ClNO5/c1-41-27-16-12-22(19-28(27)42-2)30-31(32(38)20-8-4-3-5-9-20)37-26-15-14-23(36)18-21(26)13-17-29(37)35(30)33(39)24-10-6-7-11-25(24)34(35)40/h3-19,29-31H,1-2H3/t29-,30+,31-/m1/s1
SMILES: CC(=O)O.C1C[C@H]2[C@H]([C@@H]1C3=C(O2)C4=CC=CC=C4OC3=O)[Hg]
InChI: InChI=1S/C14H11O3.C2H4O2.Hg/c15-14-12-8-5-6-9(7-8)16-13(12)10-3-1-2-4-11(10)17-14;1-2(3)4;/h1-4,7-9H,5-6H2;1H3,(H,3,4);/t8-,9+;;/m1../s1
SMILES: CC(C)(C)C(=O)OC[C@@H]1[C@@H](C2=C(C(=O)O1)SC[C@]3(O2)[C@@H]([C@H]([C@@H]([C@H](O3)COCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8
InChI: InChI=1S/C53H56O11S/c1-52(2,3)51(55)61-35-42-44(57-30-38-21-11-5-12-22-38)46-48(50(54)62-42)65-36-53(64-46)49(60-33-41-27-17-8-18-28-41)47(59-32-40-25-15-7-16-26-40)45(58-31-39-23-13-6-14-24-39)43(63-53)34-56-29-37-19-9-4-10-20-37/h4-28,42-45,47,49H,29-36H2,1-3H3/t42-,43-,44+,45-,47+,49-,53+/m1/s1
SMILES: C1=CC=C2C(=C1)C=CC3=C2C=C4C=CC5=C(C4=N3)C=C[C@@H]([C@H]5O)O
InChI: InChI=1S/C21H15NO2/c23-19-10-8-15-16(21(19)24)7-5-13-11-17-14-4-2-1-3-12(14)6-9-18(17)22-20(13)15/h1-11,19,21,23-24H/t19-,21-/m0/s1
SMILES: C1C[C@@H]2[C@@H](COCC(=O)O[C@@H]3CCCO[C@@H]3COCC(=O)O[C@@H]4CCCO[C@@H]4COCC(=O)O[C@@H]5CCCO[C@@H]5COCC(=O)O2)OC1
InChI: InChI=1S/C32H48O16/c33-29-17-38-14-26-22(6-2-10-42-26)47-31(35)19-40-16-28-24(8-4-12-44-28)48-32(36)20-39-15-27-23(7-3-11-43-27)46-30(34)18-37-13-25-21(45-29)5-1-9-41-25/h21-28H,1-20H2/t21-,22-,23-,24-,25-,26-,27-,28-/m1/s1
SMILES: CC1=CC(=C(C(=C1)C)N2[C@H]3[C@H](CC4=CC=CC=C34)O[S@@]2=O)C
InChI: InChI=1S/C18H19NO2S/c1-11-8-12(2)17(13(3)9-11)19-18-15-7-5-4-6-14(15)10-16(18)21-22(19)20/h4-9,16,18H,10H2,1-3H3/t16-,18+,22-/m0/s1
SMILES: CC1([C@@H]2C=CC3=CC=CC=C3[C@@H]2CCC1=O)C.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].N.N.N.N.N.[Os+2]
InChI: InChI=1S/C16H18O.2CHF3O3S.5H3N.Os/c1-16(2)14-9-7-11-5-3-4-6-12(11)13(14)8-10-15(16)17;2*2-1(3,4)8(5,6)7;;;;;;/h3-7,9,13-14H,8,10H2,1-2H3;2*(H,5,6,7);5*1H3;/q;;;;;;;;+2/p-2/t13-,14+;;;;;;;;/m0......../s1
SMILES: CCOC1=CC=C(C=C1)NC(=O)C2=CC=CC=C2NC(=O)CN[C@H]3CCC[C@@H]([C@@H]3C)C
InChI: InChI=1S/C25H33N3O3/c1-4-31-20-14-12-19(13-15-20)27-25(30)21-9-5-6-10-23(21)28-24(29)16-26-22-11-7-8-17(2)18(22)3/h5-6,9-10,12-15,17-18,22,26H,4,7-8,11,16H2,1-3H3,(H,27,30)(H,28,29)/t17-,18-,22-/m0/s1
SMILES: C1C=C[C@H]2[C@H]1[C@@H](NC3=CC=CC=C23)C4=CC=C(C=C4)F
InChI: InChI=1S/C18H16FN/c19-13-10-8-12(9-11-13)18-16-6-3-5-14(16)15-4-1-2-7-17(15)20-18/h1-5,7-11,14,16,18,20H,6H2/t14-,16+,18+/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=C(C=CC(=C6)OC(F)(F)F)O)Cl)CBr)Cl)Cl
InChI: InChI=1S/C29H21BrCl3F3N2O6/c1-12-2-3-13(8-19(12)31)38-23(40)16-6-5-15-18(21(16)24(38)41)10-27(32)25(42)37(11-30)26(43)28(27,33)22(15)17-9-14(4-7-20(17)39)44-29(34,35)36/h2-5,7-9,16,18,21-22,39H,6,10-11H2,1H3/t16-,18+,21-,22+,27+,28-/m0/s1
SMILES: CCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCC/C=C\CCCCCCCCC)O)O)O
InChI: InChI=1S/C42H81NO10/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-35(46)41(51)43-33(32-52-42-40(50)39(49)38(48)36(31-44)53-42)37(47)34(45)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h21,23,33-40,42,44-50H,3-20,22,24-32H2,1-2H3,(H,43,51)/b23-21-/t33-,34+,35+,36+,37-,38+,39-,40+,42+/m0/s1
SMILES: CC1(OC[C@@H](O1)[C@@H]2[C@H]3[C@@H](C[C@@](O2)(C4=[N+](C=CS4)C)OC)OC(O3)(C)C)C.C(F)(F)(F)S(=O)(=O)[O-]
InChI: InChI=1S/C18H28NO6S.CHF3O3S/c1-16(2)21-10-12(23-16)14-13-11(22-17(3,4)24-13)9-18(20-6,25-14)15-19(5)7-8-26-15;2-1(3,4)8(5,6)7/h7-8,11-14H,9-10H2,1-6H3;(H,5,6,7)/q+1;/p-1/t11-,12-,13-,14-,18-;/m1./s1
SMILES: COC1=CC=C(C=C1)COC(=O)C2=C(C[S@](=O)[C@H]3N2C(=O)[C@H]3NC(=O)CC4=CC=CC=C4)OS(=O)(=O)C(F)(F)F
InChI: InChI=1S/C24H21F3N2O9S2/c1-36-16-9-7-15(8-10-16)12-37-23(32)20-17(38-40(34,35)24(25,26)27)13-39(33)22-19(21(31)29(20)22)28-18(30)11-14-5-3-2-4-6-14/h2-10,19,22H,11-13H2,1H3,(H,28,30)/t19-,22-,39+/m1/s1
SMILES: COC1=CC=C(C=C1)[C@@]23[C@@H](C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]2C6=CC=C(C=C6)OCCO)C(=O)N(C5=O)C(=O)OC)C(=O)N(C3=O)NC7=C(C=C(C=C7)Cl)Cl
InChI: InChI=1S/C37H33Cl2N3O9/c1-49-22-10-5-20(6-11-22)37-27(33(45)42(35(37)47)40-29-14-7-21(38)17-28(29)39)18-26-24(31(37)19-3-8-23(9-4-19)51-16-15-43)12-13-25-30(26)34(46)41(32(25)44)36(48)50-2/h3-12,14,17,25-27,30-31,40,43H,13,15-16,18H2,1-2H3/t25-,26+,27-,30-,31-,37+/m0/s1
SMILES: C1CN(C[C@H]([C@@H]1NC2=NC=NC3=C2C=NN3)F)CC(C4=CC=CC=C4)(F)F
InChI: InChI=1S/C18H19F3N6/c19-14-9-27(10-18(20,21)12-4-2-1-3-5-12)7-6-15(14)25-16-13-8-24-26-17(13)23-11-22-16/h1-5,8,11,14-15H,6-7,9-10H2,(H2,22,23,24,25,26)/t14-,15-/m1/s1
SMILES: C[C@]1(C=C[C@H]2[C@@H](CO[C@H](O2)C3=CC=CC=C3)O[C@H]1C=C(I)I)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C23H32I2O4Si/c1-22(2,3)30(5,6)29-23(4)13-12-17-18(27-19(23)14-20(24)25)15-26-21(28-17)16-10-8-7-9-11-16/h7-14,17-19,21H,15H2,1-6H3/t17-,18+,19-,21+,23+/m0/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H](C1=CC=CC=C1)N2C(=O)[C@H]3[C@@H](C2=O)OC4(O3)CCCCC4
InChI: InChI=1S/C24H35NO5Si/c1-23(2,3)31(4,5)28-16-18(17-12-8-6-9-13-17)25-21(26)19-20(22(25)27)30-24(29-19)14-10-7-11-15-24/h6,8-9,12-13,18-20H,7,10-11,14-16H2,1-5H3/t18-,19-,20+/m0/s1
SMILES: C1CCC(CC1)[C@@H](CC[C@H]2[C@@H](C[C@H]([C@@H]2C/C=C\COCC(=O)O)Cl)O)O
InChI: InChI=1S/C20H33ClO5/c21-17-12-19(23)16(9-10-18(22)14-6-2-1-3-7-14)15(17)8-4-5-11-26-13-20(24)25/h4-5,14-19,22-23H,1-3,6-13H2,(H,24,25)/b5-4-/t15-,16-,17-,18-,19-/m1/s1
SMILES: CN1CC=C2[C@H](C1)[C@@H](C(C(=N)C2C#N)(C#N)C#N)C3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1S/C19H16N6O2/c1-24-7-6-14-15(8-20)18(23)19(10-21,11-22)17(16(14)9-24)12-2-4-13(5-3-12)25(26)27/h2-6,15-17,23H,7,9H2,1H3/t15?,16-,17-/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=C4CNC(=O)C5=CN=CC=C5)CN6[C@@H]7CCCC[C@@H]7CC[C@@H]6C(=O)NC(C)(C)C
InChI: InChI=1S/C46H56N4O5/c1-30-41(28-50-39-14-8-6-10-33(39)23-24-40(50)44(53)49-46(2,3)4)54-45(55-42(30)34-17-15-31(29-51)16-18-34)35-21-19-32(20-22-35)38-13-7-5-11-36(38)27-48-43(52)37-12-9-25-47-26-37/h5,7,9,11-13,15-22,25-26,30,33,39-42,45,51H,6,8,10,14,23-24,27-29H2,1-4H3,(H,48,52)(H,49,53)/t30-,33+,39+,40+,41+,42+,45+/m0/s1
SMILES: CC1=C(SC2=C1C=C(C=C2)Cl)C3=NN(C(=C3)N4C(=O)[C@@H]5C[C@@H]6C(=CCN7N6C(=O)N(C7=O)CCC8=NC9=CC(=C(C=C9N(C8=O)C)OC)OC)[C@@H]([C@@]5(C4=O)C)C1=CC(=C(C(=C1)OC)O)OC)C
InChI: InChI=1S/C47H45ClN8O10S/c1-22-26-17-24(48)9-10-37(26)67-41(22)30-20-38(52(4)50-30)55-42(58)27-18-31-25(39(47(27,2)44(55)60)23-15-35(65-7)40(57)36(16-23)66-8)11-14-54-45(61)53(46(62)56(31)54)13-12-28-43(59)51(3)32-21-34(64-6)33(63-5)19-29(32)49-28/h9-11,15-17,19-21,27,31,39,57H,12-14,18H2,1-8H3/t27-,31+,39-,47+/m0/s1
SMILES: CC(=O)CCCC(=O)N(CC1CC1)[C@@H]2CC(=C[C@@H]([C@H]2O)OC3=C(C=C(C=C3I)C=O)OC)C(=O)NCCO
InChI: InChI=1S/C27H35IN2O8/c1-16(33)4-3-5-24(34)30(14-17-6-7-17)21-12-19(27(36)29-8-9-31)13-22(25(21)35)38-26-20(28)10-18(15-32)11-23(26)37-2/h10-11,13,15,17,21-22,25,31,35H,3-9,12,14H2,1-2H3,(H,29,36)/t21-,22+,25+/m1/s1
SMILES: CCOC(=O)C1=C(O[C@H]2[C@H]([C@@](C1=O)([C@@H]3CCCC[C@@]34[C@@H]2OC(O4)(C)C)C)C)C(=O)O
InChI: InChI=1S/C22H30O8/c1-6-27-19(26)13-15(18(24)25)28-14-11(2)21(5,16(13)23)12-9-7-8-10-22(12)17(14)29-20(3,4)30-22/h11-12,14,17H,6-10H2,1-5H3,(H,24,25)/t11-,12+,14+,17-,21-,22+/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)[C@@H]4CCCN4C(=O)C(F)(F)F)CN5CCC[C@H]5C(=O)OC(C)(C)C
InChI: InChI=1S/C35H44F3N3O7/c1-21-28(19-40-17-5-8-27(40)31(44)48-34(2,3)4)46-32(47-29(21)23-11-9-22(20-42)10-12-23)24-13-15-25(16-14-24)39-30(43)26-7-6-18-41(26)33(45)35(36,37)38/h9-16,21,26-29,32,42H,5-8,17-20H2,1-4H3,(H,39,43)/t21-,26+,27+,28+,29+,32+/m1/s1
SMILES: CN1C2=CC(=C(C=C2N=C(C1=O)CCN3C(=O)N4CC=C5[C@H](N4C3=O)C[C@]6(C(=O)N(C(=O)[C@]6([C@H]5C7=CC=CC=C7OCCO)Cl)C8=CC=C(C=C8)F)Cl)OC)OC
InChI: InChI=1S/C39H35Cl2FN6O9/c1-44-27-19-31(56-3)30(55-2)18-26(27)43-25(33(44)50)13-14-45-36(53)46-15-12-23-28(48(46)37(45)54)20-38(40)34(51)47(22-10-8-21(42)9-11-22)35(52)39(38,41)32(23)24-6-4-5-7-29(24)57-17-16-49/h4-12,18-19,28,32,49H,13-17,20H2,1-3H3/t28-,32-,38-,39+/m1/s1
SMILES: C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/[C@H](CCC2=CC=CO2)O)C/C=C\CCCC(=O)O)O
InChI: InChI=1S/C21H30O6/c22-15(9-11-16-6-5-13-27-16)10-12-18-17(19(23)14-20(18)24)7-3-1-2-4-8-21(25)26/h1,3,5-6,10,12-13,15,17-20,22-24H,2,4,7-9,11,14H2,(H,25,26)/b3-1-,12-10+/t15-,17+,18+,19-,20+/m0/s1
SMILES: CC[C@H]1CCC[C@H](C(=O)NCCC[C@H]([C@@H](CC1)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)O)N)O)CC)CC
InChI: InChI=1S/C25H48N2O5/c1-5-17-10-8-11-19(7-3)24(30)27-15-9-12-18(6-2)20(14-13-17)32-25-23(29)21(26)22(28)16(4)31-25/h16-23,25,28-29H,5-15,26H2,1-4H3,(H,27,30)/t16-,17+,18-,19-,20-,21+,22-,23+,25-/m1/s1
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OCC3=CC=CC=C3C(=O)O)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChI: InChI=1S/C42H42O8/c43-41(44)36-24-14-13-23-35(36)29-49-42-40(48-28-34-21-11-4-12-22-34)39(47-27-33-19-9-3-10-20-33)38(46-26-32-17-7-2-8-18-32)37(50-42)30-45-25-31-15-5-1-6-16-31/h1-24,37-40,42H,25-30H2,(H,43,44)/t37-,38-,39+,40-,42+/m1/s1
SMILES: COC1=CC(=C(C(=C1)OC)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)C=C(C5=O)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N(C4=O)C8=CC(=C(C=C8)C(=O)O)O)O
InChI: InChI=1S/C43H35NO10/c1-53-25-18-33(46)37(34(19-25)54-2)38-26-15-16-28-36(41(50)44(40(28)49)24-13-14-27(42(51)52)32(45)17-24)30(26)20-31-39(48)29(22-9-5-3-6-10-22)21-35(47)43(31,38)23-11-7-4-8-12-23/h3-15,17-19,21,28,30-31,36,38,45-46H,16,20H2,1-2H3,(H,51,52)/t28-,30+,31-,36-,38+,43-/m0/s1
SMILES: C[C@H]([C@H]1C[C@@H]2CC[C@H]1C2)NC(=O)C(C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C23H27NO/c1-16(21-15-17-12-13-20(21)14-17)24-23(25)22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,16-17,20-22H,12-15H2,1H3,(H,24,25)/t16-,17-,20+,21-/m1/s1
SMILES: CC(C)(C)OC(=O)NC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CC(=O)O)O)O)O
InChI: InChI=1S/C13H23NO8/c1-13(2,3)22-12(20)14-5-7-10(18)11(19)9(17)6(21-7)4-8(15)16/h6-7,9-11,17-19H,4-5H2,1-3H3,(H,14,20)(H,15,16)/t6-,7+,9-,10+,11+/m0/s1
SMILES: CN[C@H]1[C@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)CO
InChI: InChI=1S/C8H17NO5/c1-9-4-3(2-10)5(11)7(13)8(14)6(4)12/h3-14H,2H2,1H3/t3-,4+,5-,6-,7+,8+/m1/s1
SMILES: CC1=C(C=CC=C1Cl)N2C(=O)[C@H]3[C@@H](C2=O)N(N=C3C(=O)C)C4=CC=C(C=C4)OC
InChI: InChI=1S/C21H18ClN3O4/c1-11-15(22)5-4-6-16(11)24-20(27)17-18(12(2)26)23-25(19(17)21(24)28)13-7-9-14(29-3)10-8-13/h4-10,17,19H,1-3H3/t17-,19+/m1/s1
SMILES: CC(C)[C@@H]1[C@@H]2[C@H](CCN2C(=O)C3=CSC(=N3)CN4CCCC4)N(C1=O)S(=O)(=O)C
InChI: InChI=1S/C19H28N4O4S2/c1-12(2)16-17-14(23(19(16)25)29(3,26)27)6-9-22(17)18(24)13-11-28-15(20-13)10-21-7-4-5-8-21/h11-12,14,16-17H,4-10H2,1-3H3/t14-,16+,17-/m0/s1
SMILES: CCSC1=NN2[C@H]([C@@H]3C(=O)CCC=C3NC2=N1)C4=CC(=C(C=C4OC)OC)OC
InChI: InChI=1S/C20H24N4O4S/c1-5-29-20-22-19-21-12-7-6-8-13(25)17(12)18(24(19)23-20)11-9-15(27-3)16(28-4)10-14(11)26-2/h7,9-10,17-18H,5-6,8H2,1-4H3,(H,21,22,23)/t17-,18-/m0/s1
SMILES: CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6CC[C@@H]([C@@H](O6)C)O)N)O
InChI: InChI=1S/C34H41NO13/c1-5-34(43)12-19(47-21-11-16(35)32(14(3)46-21)48-20-10-9-17(36)13(2)45-20)23-24(27(34)33(42)44-4)31(41)25-26(30(23)40)29(39)22-15(28(25)38)7-6-8-18(22)37/h6-8,13-14,16-17,19-21,27,32,36-37,40-41,43H,5,9-12,35H2,1-4H3/t13-,14-,16-,17-,19-,20-,21-,27-,32+,34+/m0/s1
SMILES: CC1=C(C(=CC(=C1OC)O)C[C@H]2[C@H]3[C@@H](C[C@H](N3C(=O)OCC4=CC=CC=C4)C(=O)N2)CO[Si](C(C)C)(C(C)C)C(C)C)OC
InChI: InChI=1S/C34H50N2O7Si/c1-20(2)44(21(3)4,22(5)6)43-19-26-16-28-33(38)35-27(15-25-17-29(37)32(41-9)23(7)31(25)40-8)30(26)36(28)34(39)42-18-24-13-11-10-12-14-24/h10-14,17,20-22,26-28,30,37H,15-16,18-19H2,1-9H3,(H,35,38)/t26-,27-,28-,30+/m0/s1
SMILES: COC1=CC=C(C=C1)[C@@]23[C@@H](C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]2C6=CC=C(O6)CO)C(=O)N(C5=O)C(=O)N)C(=O)N(C3=O)NC7=C(C=C(C=C7)Cl)Cl
InChI: InChI=1S/C33H28Cl2N4O8/c1-46-17-5-2-15(3-6-17)33-22(29(42)39(31(33)44)37-24-10-4-16(34)12-23(24)35)13-21-19(27(33)25-11-7-18(14-40)47-25)8-9-20-26(21)30(43)38(28(20)41)32(36)45/h2-8,10-12,20-22,26-27,37,40H,9,13-14H2,1H3,(H2,36,45)/t20-,21+,22-,26-,27+,33+/m0/s1
SMILES: CC(C)NC(=O)CNC(=O)COC(=O)[C@@H]1CCCC[C@@H]1C2=NC3=CC=CC=C3S2
InChI: InChI=1S/C21H27N3O4S/c1-13(2)23-18(25)11-22-19(26)12-28-21(27)15-8-4-3-7-14(15)20-24-16-9-5-6-10-17(16)29-20/h5-6,9-10,13-15H,3-4,7-8,11-12H2,1-2H3,(H,22,26)(H,23,25)/t14-,15+/m0/s1
SMILES: CC1=CC2=C(C=C1)N(C=C2)C[C@@H]3C/C=C/[C@@H]([C@@H](C(=O)NC4(CCCCC4)C(=O)N[C@H](C(=O)NC3)CC(=O)N)CC(=O)O)C5=CC=C(C=C5)NC(=O)C(=O)O
InChI: InChI=1S/C39H46N6O9/c1-23-8-13-31-26(18-23)14-17-45(31)22-24-6-5-7-28(25-9-11-27(12-10-25)42-36(51)37(52)53)29(19-33(47)48)34(49)44-39(15-3-2-4-16-39)38(54)43-30(20-32(40)46)35(50)41-21-24/h5,7-14,17-18,24,28-30H,2-4,6,15-16,19-22H2,1H3,(H2,40,46)(H,41,50)(H,42,51)(H,43,54)(H,44,49)(H,47,48)(H,52,53)/b7-5+/t24-,28-,29+,30+/m1/s1
SMILES: CC[C@]12CCC[C@@H]3[C@H]1C4=C(C[C@H]3N)C5=C(N4C(=O)C2)C=CC(=C5)O
InChI: InChI=1S/C20H24N2O2/c1-2-20-7-3-4-12-15(21)9-14-13-8-11(23)5-6-16(13)22(17(24)10-20)19(14)18(12)20/h5-6,8,12,15,18,23H,2-4,7,9-10,21H2,1H3/t12-,15+,18-,20+/m0/s1
SMILES: CC1=CC2=C(C=C1C)OC(=O)C=C2COC(=O)[C@H](C)N3C(=O)[C@@H]4CCCC[C@H]4C3=O
InChI: InChI=1S/C23H25NO6/c1-12-8-18-15(10-20(25)30-19(18)9-13(12)2)11-29-23(28)14(3)24-21(26)16-6-4-5-7-17(16)22(24)27/h8-10,14,16-17H,4-7,11H2,1-3H3/t14-,16+,17+/m0/s1
SMILES: CC(C)(C)OC(=O)NC1=C(C=C(C=C1)C(F)(F)F)C(=O)NCC(=O)N[C@H]2CCCC[C@H]2CS(=O)(=O)C3=CC=C(C=C3)CO
InChI: InChI=1S/C29H36F3N3O7S/c1-28(2,3)42-27(39)35-24-13-10-20(29(30,31)32)14-22(24)26(38)33-15-25(37)34-23-7-5-4-6-19(23)17-43(40,41)21-11-8-18(16-36)9-12-21/h8-14,19,23,36H,4-7,15-17H2,1-3H3,(H,33,38)(H,34,37)(H,35,39)/t19-,23-/m0/s1
SMILES: C/C=C(/C)\C(=O)O[C@@H]1CCC2=CC(=O)[C@H](C[C@@]2([C@H]1C)C)C(=C)C
InChI: InChI=1S/C20H28O3/c1-7-13(4)19(22)23-18-9-8-15-10-17(21)16(12(2)3)11-20(15,6)14(18)5/h7,10,14,16,18H,2,8-9,11H2,1,3-6H3/b13-7-/t14-,16+,18+,20+/m0/s1
SMILES: C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])C4=CC(=NO4)/C=C/C5=CC=CC=C5)O
InChI: InChI=1S/C27H23N3O7/c1-16(31)24-22-14-21(23-13-19(28-37-23)10-7-17-5-3-2-4-6-17)25(29(22)26(24)32)27(33)36-15-18-8-11-20(12-9-18)30(34)35/h2-13,16,22,24,31H,14-15H2,1H3/b10-7+/t16-,22-,24-/m1/s1
SMILES: CC1(O[C@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O1)O)F)O)O)C
InChI: InChI=1S/C9H15FO5/c1-9(2)14-7-5(12)3(10)4(11)6(13)8(7)15-9/h3-8,11-13H,1-2H3/t3-,4-,5+,6+,7-,8+/m1/s1
SMILES: CCOC(=O)[C@H]1C(=O)[C@]2(CCC[C@]2(O1)SC3=CC=C(C=C3)C)C
InChI: InChI=1S/C18H22O4S/c1-4-21-16(20)14-15(19)17(3)10-5-11-18(17,22-14)23-13-8-6-12(2)7-9-13/h6-9,14H,4-5,10-11H2,1-3H3/t14-,17-,18+/m1/s1
SMILES: CC(=O)O[C@@H]1[C@H]([C@H](O[C@@]2([C@H]1OC(=O)C)CO2)OC)OC(=O)C
InChI: InChI=1S/C13H18O9/c1-6(14)19-9-10(20-7(2)15)12(17-4)22-13(5-18-13)11(9)21-8(3)16/h9-12H,5H2,1-4H3/t9-,10-,11+,12+,13-/m1/s1
SMILES: C[C@]1([C@@H]2CC[C@@H](C2)C1(C)C)NC(=O)C[NH+]3CCC=CC3
InChI: InChI=1S/C17H28N2O/c1-16(2)13-7-8-14(11-13)17(16,3)18-15(20)12-19-9-5-4-6-10-19/h4-5,13-14H,6-12H2,1-3H3,(H,18,20)/p+1/t13-,14+,17+/m0/s1
SMILES: C[C@@H]1C=CCC(=O)N2CCC[C@H]2C(=O)OC[C@@H]([C@H](C=CCC(=O)OC[C@H]1OC)C)OC
InChI: InChI=1S/C23H35NO7/c1-16-8-5-11-21(25)24-13-7-10-18(24)23(27)31-15-20(29-4)17(2)9-6-12-22(26)30-14-19(16)28-3/h5-6,8-9,16-20H,7,10-15H2,1-4H3/t16-,17+,18+,19-,20+/m1/s1
SMILES: C1C[C@H]2C[C@@H]1[C@@H]3[C@H]2C(=O)N(C3=O)[C@@H](CC4=CC=CC=C4)C(=O)NCC5=CC=CC=C5
InChI: InChI=1S/C25H26N2O3/c28-23(26-15-17-9-5-2-6-10-17)20(13-16-7-3-1-4-8-16)27-24(29)21-18-11-12-19(14-18)22(21)25(27)30/h1-10,18-22H,11-15H2,(H,26,28)/t18-,19+,20-,21-,22+/m0/s1
SMILES: COC1=CC=CC=C1[C@@H]2[C@@H]3CC=C[C@@H]3C4=C(N2)C=CC(=C4)I
InChI: InChI=1S/C19H18INO/c1-22-18-8-3-2-5-15(18)19-14-7-4-6-13(14)16-11-12(20)9-10-17(16)21-19/h2-6,8-11,13-14,19,21H,7H2,1H3/t13-,14+,19-/m0/s1
SMILES: CCOC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O
InChI: InChI=1S/C21H21NO5S/c1-2-27-21(26)17-16(13-8-4-3-5-9-13)12-28-19(17)22-18(23)14-10-6-7-11-15(14)20(24)25/h3-9,12,14-15H,2,10-11H2,1H3,(H,22,23)(H,24,25)/t14-,15+/m1/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1C/C(=C/CP(C2=CC=CC=C2)C3=CC=CC=C3)/C(=C)[C@H]([C@H]1CCCCO[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C53H77O3PSi3/c1-42-43(38-40-57(44-29-19-15-20-30-44)45-31-21-16-22-32-45)41-49(55-58(11,12)51(2,3)4)48(50(42)56-59(13,14)52(5,6)7)37-27-28-39-54-60(53(8,9)10,46-33-23-17-24-34-46)47-35-25-18-26-36-47/h15-26,29-36,38,48-50H,1,27-28,37,39-41H2,2-14H3/b43-38-/t48-,49+,50+/m0/s1
SMILES: CC(C)C1=CC=C(C=C1)[C@@H]2[C@@H]3CCC4=C(C3=NN2C)C=CC(=C4)OC
InChI: InChI=1S/C22H26N2O/c1-14(2)15-5-7-16(8-6-15)22-20-11-9-17-13-18(25-4)10-12-19(17)21(20)23-24(22)3/h5-8,10,12-14,20,22H,9,11H2,1-4H3/t20-,22-/m1/s1
SMILES: CCCCN=C(C1=NN(C=N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N
InChI: InChI=1S/C12H21N5O4/c1-2-3-4-14-10(13)11-15-6-17(16-11)12-9(20)8(19)7(5-18)21-12/h6-9,12,18-20H,2-5H2,1H3,(H2,13,14)/t7-,8-,9-,12-/m1/s1
SMILES: C[C@H]1[C@@H]2CC[C@]3(CC[C@@H]4[C@]([C@@H]3[C@H]2OC1=O)(O4)C)C
InChI: InChI=1S/C15H22O3/c1-8-9-4-6-14(2)7-5-10-15(3,18-10)12(14)11(9)17-13(8)16/h8-12H,4-7H2,1-3H3/t8-,9-,10+,11-,12+,14-,15+/m0/s1
SMILES: COC(CN1C(=O)[C@H]2[C@@H]3C[C@H]([C@H]2C1=O)C=C3)OC
InChI: InChI=1S/C13H17NO4/c1-17-9(18-2)6-14-12(15)10-7-3-4-8(5-7)11(10)13(14)16/h3-4,7-11H,5-6H2,1-2H3/t7-,8+,10-,11+
SMILES: CC[C@H](C)[C@@H](C(=O)OCC=C)N[C@@H]1C=CC2=C([C@H]1O[Si](C)(C)C(C)(C)C)N=C(C=C2[C@H](C)O[Si](C)(C)C(C)(C)C)C(=O)O
InChI: InChI=1S/C33H56N2O6Si2/c1-15-19-39-31(38)27(21(3)16-2)34-25-18-17-23-24(22(4)40-42(11,12)32(5,6)7)20-26(30(36)37)35-28(23)29(25)41-43(13,14)33(8,9)10/h15,17-18,20-22,25,27,29,34H,1,16,19H2,2-14H3,(H,36,37)/t21-,22-,25+,27-,29-/m0/s1