EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CCC(=O)OC3=C(C=C(C=C3)C4=CC=CC=C4)Cl
InChI: InChI=1S/C23H22ClNO4/c24-19-14-16(15-6-2-1-3-7-15)10-11-20(19)29-21(26)12-13-25-22(27)17-8-4-5-9-18(17)23(25)28/h1-3,6-7,10-11,14,17-18H,4-5,8-9,12-13H2/t17-,18+
SMILES: C[C@H]1[C@@H]2CC[C@@]3(CC4=C([C@H]([C@@H]3[C@H]2OC1=O)C)N=C(S4)NS(=O)(=O)C5=C(C=CC(=C5)OC)OC)C
InChI: InChI=1S/C24H30N2O6S2/c1-12-15-8-9-24(3)11-17-20(13(2)19(24)21(15)32-22(12)27)25-23(33-17)26-34(28,29)18-10-14(30-4)6-7-16(18)31-5/h6-7,10,12-13,15,19,21H,8-9,11H2,1-5H3,(H,25,26)/t12-,13-,15-,19+,21-,24+/m0/s1
SMILES: CC(=O)N1[C@@H](C[C@]2([C@H]1NC(=O)C2)C)C3=CC=CC=C3OC(=O)C4=CN=C(C=C4)Cl
InChI: InChI=1S/C21H20ClN3O4/c1-12(26)25-15(9-21(2)10-18(27)24-20(21)25)14-5-3-4-6-16(14)29-19(28)13-7-8-17(22)23-11-13/h3-8,11,15,20H,9-10H2,1-2H3,(H,24,27)/t15-,20-,21+/m0/s1
SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)O
InChI: InChI=1S/C41H64O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(45)49-29-37(46)48-28-35(44)41(47)25-23-33-32-21-20-30-26-31(42)22-24-39(30,2)38(32)34(43)27-40(33,41)3/h22,24,26,32-34,38,43,47H,4-21,23,25,27-29H2,1-3H3/t32-,33-,34-,38+,39-,40-,41-/m0/s1
SMILES: C1CNC[C@@H]2[C@H]1NC3=C2C=C(C=C3)C4=CC=CC=C4C(F)(F)F
InChI: InChI=1S/C18H17F3N2/c19-18(20,21)15-4-2-1-3-12(15)11-5-6-16-13(9-11)14-10-22-8-7-17(14)23-16/h1-6,9,14,17,22-23H,7-8,10H2/t14-,17-/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)C2=CC(=C(C=C2Cl)F)F
InChI: InChI=1S/C17H19ClF2N2O4/c1-9-4-2-3-5-14(9)21-17(25)22-15(23)8-26-16(24)10-6-12(19)13(20)7-11(10)18/h6-7,9,14H,2-5,8H2,1H3,(H2,21,22,23,25)/t9-,14+/m1/s1
SMILES: CC1(OC[C@@H](O1)[C@@H]2[C@@H]([C@@H]3[C@H](O2)OC(O3)(C)C)OCC4=CC=CC=C4[N+](=O)[O-])C
InChI: InChI=1S/C19H25NO8/c1-18(2)24-10-13(26-18)14-15(16-17(25-14)28-19(3,4)27-16)23-9-11-7-5-6-8-12(11)20(21)22/h5-8,13-17H,9-10H2,1-4H3/t13-,14-,15+,16-,17-/m1/s1
SMILES: C[C@H](CCC=C(C)C)[C@H]1CC(=O)[C@H]2[C@@]1(CC[C@@H]([C@@H]2CC(=O)OC)O)C
InChI: InChI=1S/C21H34O4/c1-13(2)7-6-8-14(3)16-12-18(23)20-15(11-19(24)25-5)17(22)9-10-21(16,20)4/h7,14-17,20,22H,6,8-12H2,1-5H3/t14-,15+,16-,17+,20+,21-/m1/s1
SMILES: CC(=O)[C@]12CC=CC[C@H]1C[C@@H]3[C@@]2(CC[C@@H]4[C@@H]3CC=C5[C@@]4(CC[C@H](C5)OC(=O)C)C)C
InChI: InChI=1S/C27H38O3/c1-17(28)27-12-6-5-7-20(27)16-24-22-9-8-19-15-21(30-18(2)29)10-13-25(19,3)23(22)11-14-26(24,27)4/h5-6,8,20-24H,7,9-16H2,1-4H3/t20-,21+,22-,23+,24-,25-,26-,27+/m0/s1
SMILES: C1=CC=C(C=C1)CN(CC2=CC=CC=C2)[C@H]3C=CC4=CC=CC=C4[C@@H]3NS(=O)(=O)C5=CC=C(C=C5)[N+](=O)[O-]
InChI: InChI=1S/C30H27N3O4S/c34-33(35)26-16-18-27(19-17-26)38(36,37)31-30-28-14-8-7-13-25(28)15-20-29(30)32(21-23-9-3-1-4-10-23)22-24-11-5-2-6-12-24/h1-20,29-31H,21-22H2/t29-,30-/m0/s1
SMILES: C[C@@]12CCCC([C@@]13C(=O)C[C@@H]([C@@H](C2)O3)CO)(OC)OC
InChI: InChI=1S/C15H24O5/c1-13-5-4-6-14(18-2,19-3)15(13)12(17)7-10(9-16)11(8-13)20-15/h10-11,16H,4-9H2,1-3H3/t10-,11-,13+,15-/m1/s1
SMILES: COC(=O)C[C@@H]1[C@H]([C@@H]([C@@H](O1)CO)OCC2=CC=CC=C2)O
InChI: InChI=1S/C15H20O6/c1-19-13(17)7-11-14(18)15(12(8-16)21-11)20-9-10-5-3-2-4-6-10/h2-6,11-12,14-16,18H,7-9H2,1H3/t11-,12+,14-,15-/m1/s1
SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)[C@H]3[C@@H]4[C@@H](C(=O)N(C4=O)C5=CC=C(C=C5)Br)C6(O3)C(=O)C7=CC=CC=C7C6=O
InChI: InChI=1S/C32H20BrNO5/c33-21-14-16-22(17-15-21)34-30(37)25-26(31(34)38)32(28(35)23-8-4-5-9-24(23)29(32)36)39-27(25)20-12-10-19(11-13-20)18-6-2-1-3-7-18/h1-17,25-27H/t25-,26-,27-/m0/s1
SMILES: CC1=C(SC=C1)[C@@H]2[C@H]3CN(CC=C3C(=C(C2(C#N)C#N)N)C#N)CC4=CC=CC=C4
InChI: InChI=1S/C24H21N5S/c1-16-8-10-30-22(16)21-20-13-29(12-17-5-3-2-4-6-17)9-7-18(20)19(11-25)23(28)24(21,14-26)15-27/h2-8,10,20-21H,9,12-13,28H2,1H3/t20-,21-/m0/s1
SMILES: CC(C)C[C@@H](C(=O)OC)N1C[C@H]([C@H]([C@@H](N(S1(=O)=O)CC2=CC=CC=C2)C(C)C)O)O
InChI: InChI=1S/C21H34N2O6S/c1-14(2)11-17(21(26)29-5)22-13-18(24)20(25)19(15(3)4)23(30(22,27)28)12-16-9-7-6-8-10-16/h6-10,14-15,17-20,24-25H,11-13H2,1-5H3/t17-,18+,19-,20+/m0/s1
SMILES: CC(C)[C@H]1[C@@H](C2=CC=CC=C2C(=O)N1CC3=CC=CC=C3)C(=O)OC
InChI: InChI=1S/C21H23NO3/c1-14(2)19-18(21(24)25-3)16-11-7-8-12-17(16)20(23)22(19)13-15-9-5-4-6-10-15/h4-12,14,18-19H,13H2,1-3H3/t18-,19+/m1/s1
SMILES: CN(C)C1=CC=C(C=C1)[C@@H]2[C@H]3CCCC[C@@]3(OC4=CC5=C(C=C24)OCO5)N6CCCC6
InChI: InChI=1S/C26H32N2O3/c1-27(2)19-10-8-18(9-11-19)25-20-15-23-24(30-17-29-23)16-22(20)31-26(28-13-5-6-14-28)12-4-3-7-21(25)26/h8-11,15-16,21,25H,3-7,12-14,17H2,1-2H3/t21-,25+,26+/m1/s1
SMILES: CCS[C@]12C3=CC=CC=C3C(=C[C@]1(CC(=O)N2CCC4=CC(=C(C=C4)OC)OC)C(=O)OC)OC(=O)C
InChI: InChI=1S/C28H31NO7S/c1-6-37-28-21-10-8-7-9-20(21)24(36-18(2)30)16-27(28,26(32)35-5)17-25(31)29(28)14-13-19-11-12-22(33-3)23(15-19)34-4/h7-12,15-16H,6,13-14,17H2,1-5H3/t27-,28+/m0/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)NC(=O)[C@@H](C)OC(=O)CCC(=O)C2=CC=C(C=C2)F
InChI: InChI=1S/C21H28FNO4/c1-13-5-4-6-18(14(13)2)23-21(26)15(3)27-20(25)12-11-19(24)16-7-9-17(22)10-8-16/h7-10,13-15,18H,4-6,11-12H2,1-3H3,(H,23,26)/t13-,14+,15+,18-/m0/s1
SMILES: C1=CC=C2C(=C1)C=CC(=N2)C(=O)C3=NN[C@H]4[C@@H]3C(=O)N(C4=O)C5=CC(=CC=C5)F
InChI: InChI=1S/C21H13FN4O3/c22-12-5-3-6-13(10-12)26-20(28)16-17(24-25-18(16)21(26)29)19(27)15-9-8-11-4-1-2-7-14(11)23-15/h1-10,16,18,25H/t16-,18+/m1/s1
SMILES: CC(=O)O[C@H]1C[C@H]2[C@@]3(CCC[C@@]([C@H]3CC[C@@]24C[C@@H]1[C@]5([C@@H]4O5)C)(C)C(=O)OC)C
InChI: InChI=1S/C23H34O5/c1-13(24)27-15-11-17-20(2)8-6-9-21(3,19(25)26-5)16(20)7-10-23(17)12-14(15)22(4)18(23)28-22/h14-18H,6-12H2,1-5H3/t14-,15-,16-,17-,18-,20+,21+,22-,23+/m0/s1
SMILES: CC1=C([C@]2(CC[C@@H]([C@@]([C@@H]2CC1)(C)COCC3=CC=CC=C3)OCC4=CC=CC=C4)C)OS(=O)(=O)C(F)(F)F
InChI: InChI=1S/C29H35F3O5S/c1-21-14-15-24-27(2,26(21)37-38(33,34)29(30,31)32)17-16-25(36-19-23-12-8-5-9-13-23)28(24,3)20-35-18-22-10-6-4-7-11-22/h4-13,24-25H,14-20H2,1-3H3/t24-,25+,27+,28+/m1/s1
SMILES: CC1(O[C@H]2CN[C@@H]([C@H]([C@@H]2O1)O)CO[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C15H31NO4Si/c1-14(2,3)21(6,7)18-9-10-12(17)13-11(8-16-10)19-15(4,5)20-13/h10-13,16-17H,8-9H2,1-7H3/t10-,11+,12-,13-/m1/s1
SMILES: C[C@@H]1C(=O)CC2[C@@]([C@@]13CCC4C[C@@H](OC4O3)OC)(CCCC2(C)C)C
InChI: InChI=1S/C21H34O4/c1-13-15(22)12-16-19(2,3)8-6-9-20(16,4)21(13)10-7-14-11-17(23-5)24-18(14)25-21/h13-14,16-18H,6-12H2,1-5H3/t13-,14?,16?,17-,18?,20+,21-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C(C(=O)CC[C@]34CO)O
InChI: InChI=1S/C19H26O4/c1-18-8-6-13-11(12(18)4-5-16(18)22)2-3-14-17(23)15(21)7-9-19(13,14)10-20/h11-13,20,23H,2-10H2,1H3/t11-,12-,13-,18-,19-/m0/s1
SMILES: CN1C=CC=C1[C@H]2[C@H]3[C@@H]([C@H]([C@@]24CC5=CC(=C(C=C5C4=O)OC)OC)C6=CC=CN6C)C(=O)C7=CC(=C(C=C37)OC)OC
InChI: InChI=1S/C34H34N2O6/c1-35-11-7-9-22(35)30-28-20-15-26(41-5)27(42-6)16-21(20)32(37)29(28)31(23-10-8-12-36(23)2)34(30)17-18-13-24(39-3)25(40-4)14-19(18)33(34)38/h7-16,28-31H,17H2,1-6H3/t28-,29+,30+,31-,34-/m1/s1
SMILES: CC1=CC=CC=C1CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)NC(=O)COC5=CC=CC=C5
InChI: InChI=1S/C26H28N6O5/c1-16-7-5-6-8-17(16)11-27-24-22-25(29-14-28-24)32(15-30-22)26-21(23(35)19(12-33)37-26)31-20(34)13-36-18-9-3-2-4-10-18/h2-10,14-15,19,21,23,26,33,35H,11-13H2,1H3,(H,31,34)(H,27,28,29)/t19-,21-,23-,26-/m1/s1
SMILES: C[C@@H](C(=O)NC(=O)NC1CCCC1)OC(=O)CCN2C(=O)[C@@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C20H29N3O6/c1-12(17(25)22-20(28)21-13-6-2-3-7-13)29-16(24)10-11-23-18(26)14-8-4-5-9-15(14)19(23)27/h12-15H,2-11H2,1H3,(H2,21,22,25,28)/t12-,14-,15+/m0/s1
SMILES: COC1=CC=CC(=C1[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)NC6=CC=C(C=C6)F)C7=CC=C(C=C7)Cl)C(=O)N(C4=O)C8=CC(=C(C=C8)C(=O)O)O)O
InChI: InChI=1S/C40H31ClFN3O9/c1-54-31-4-2-3-29(46)33(31)34-24-15-16-26-32(37(50)44(35(26)48)23-13-14-25(38(51)52)30(47)17-23)27(24)18-28-36(49)45(43-22-11-9-21(42)10-12-22)39(53)40(28,34)19-5-7-20(41)8-6-19/h2-15,17,26-28,32,34,43,46-47H,16,18H2,1H3,(H,51,52)/t26-,27+,28-,32-,34+,40+/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCCC[C@@H]2[C@@H]3[C@H]([C@@H](O2)OC)OC(O3)(C)C)C(=O)OC(C)(C)C
InChI: InChI=1S/C25H39NO8S/c1-16-12-14-17(15-13-16)35(28,29)26-18(22(27)34-24(2,3)4)10-8-9-11-19-20-21(23(30-7)31-19)33-25(5,6)32-20/h12-15,18-21,23,26H,8-11H2,1-7H3/t18-,19+,20+,21+,23+/m0/s1
SMILES: CC1=CC(=O)C2=C(C1=O)C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]2C5=C(C=C(C=C5OC)O)OC)C(=O)N(C4=O)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F
InChI: InChI=1S/C33H25F6NO7/c1-13-6-22(42)26-21(29(13)43)12-20-18(27(26)28-23(46-2)10-17(41)11-24(28)47-3)4-5-19-25(20)31(45)40(30(19)44)16-8-14(32(34,35)36)7-15(9-16)33(37,38)39/h4,6-11,19-20,25,27,41H,5,12H2,1-3H3/t19-,20+,25-,27-/m0/s1
SMILES: C1C[C@@H]2C[C@H]1C[C@H]2CC(=O)OCC(=O)NC3=C(C=C(C=C3)Cl)[N+](=O)[O-]
InChI: InChI=1S/C17H19ClN2O5/c18-13-3-4-14(15(8-13)20(23)24)19-16(21)9-25-17(22)7-12-6-10-1-2-11(12)5-10/h3-4,8,10-12H,1-2,5-7,9H2,(H,19,21)/t10-,11+,12-/m0/s1
SMILES: C[C@]12C[C@@H](O[C@]1(O[C@@H]2C3=CC4=CC=CC=C4C=C3)O[Si](C)(C)C(C)(C)C)C5=CC=CC=C5
InChI: InChI=1S/C28H34O3Si/c1-26(2,3)32(5,6)31-28-27(4,19-24(29-28)21-13-8-7-9-14-21)25(30-28)23-17-16-20-12-10-11-15-22(20)18-23/h7-18,24-25H,19H2,1-6H3/t24-,25-,27-,28-/m1/s1
SMILES: CCCCCCCCCCCCCCCCC(=O)NC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C37H57NO11/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-33(43)38-30-21-23-31(24-22-30)48-37-36(47-29(5)42)35(46-28(4)41)34(45-27(3)40)32(49-37)25-44-26(2)39/h21-24,32,34-37H,6-20,25H2,1-5H3,(H,38,43)/t32-,34-,35+,36-,37-/m1/s1
SMILES: C=C1[C@H]([C@H](N2C(=NC(=N2)CCCO)N1)C3=CC=C(C=C3)Br)C(=O)NC4=CC=CC=C4
InChI: InChI=1S/C22H22BrN5O2/c1-14-19(21(30)25-17-6-3-2-4-7-17)20(15-9-11-16(23)12-10-15)28-22(24-14)26-18(27-28)8-5-13-29/h2-4,6-7,9-12,19-20,29H,1,5,8,13H2,(H,25,30)(H,24,26,27)/t19-,20-/m1/s1
SMILES: CC(C)C(=C)[C@@H]([C@@]12[C@@H](O1)C(O[Si]2(C(C)C)C(C)C)(C)C)O
InChI: InChI=1S/C17H32O3Si/c1-10(2)13(7)14(18)17-15(19-17)16(8,9)20-21(17,11(3)4)12(5)6/h10-12,14-15,18H,7H2,1-6,8-9H3/t14-,15-,17+/m0/s1
SMILES: C[C@]12C[C@]1(C(=C[C@H]3[C@@H]2CC(C3)(C)C)COC(=O)[C@@H]([C@H](C4=CC=CC=C4)NC(=O)C5=CC=CC=C5)O)C=O
InChI: InChI=1S/C31H35NO5/c1-29(2)15-22-14-23(31(19-33)18-30(31,3)24(22)16-29)17-37-28(36)26(34)25(20-10-6-4-7-11-20)32-27(35)21-12-8-5-9-13-21/h4-14,19,22,24-26,34H,15-18H2,1-3H3,(H,32,35)/t22-,24+,25+,26-,30-,31-/m1/s1
SMILES: COC(=O)[C@H]1CCC(=O)N2[C@@]1(OC[C@@H]2C3=CC=CC=C3)CCC4OCCO4
InChI: InChI=1S/C20H25NO6/c1-24-19(23)15-7-8-17(22)21-16(14-5-3-2-4-6-14)13-27-20(15,21)10-9-18-25-11-12-26-18/h2-6,15-16,18H,7-13H2,1H3/t15-,16-,20-/m1/s1
SMILES: COC(=O)[C@H]1[C@H]([C@@H]([C@H]([C@H](O1)SC2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OCC4=CC=CC=C4)O
InChI: InChI=1S/C27H26O7S/c1-31-26(30)23-21(28)22(32-17-18-11-5-2-6-12-18)24(33-25(29)19-13-7-3-8-14-19)27(34-23)35-20-15-9-4-10-16-20/h2-16,21-24,27-28H,17H2,1H3/t21-,22-,23+,24+,27+/m0/s1
SMILES: C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@@H](C4)OCCCBr)C)O)O)C
InChI: InChI=1S/C28H47BrO5/c1-17(6-9-25(32)33-4)20-7-8-21-26-22(16-24(31)28(20,21)3)27(2)11-10-19(34-13-5-12-29)14-18(27)15-23(26)30/h17-24,26,30-31H,5-16H2,1-4H3/t17-,18+,19+,20-,21+,22+,23-,24+,26+,27+,28-/m1/s1
SMILES: C1=NC2=C(N1)C(=NC=N2)N[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C(CO)O)NC(=O)CNC(=O)CCCCCCCCCCCBr)O)O
InChI: InChI=1S/C26H42BrN7O7/c27-11-9-7-5-3-1-2-4-6-8-10-17(37)28-12-18(38)33-19-21(39)22(40)26(41-23(19)16(36)13-35)34-25-20-24(30-14-29-20)31-15-32-25/h14-16,19,21-23,26,35-36,39-40H,1-13H2,(H,28,37)(H,33,38)(H2,29,30,31,32,34)/t16?,19-,21-,22-,23+,26+/m1/s1
SMILES: C[C@@H]1[C@@H]2[C@H]([C@@H](O1)N3C=C(C4=C(N=CN=C43)NC(=O)C(=O)NC5CC5)C6=CC=CC=C6)OC(O2)(C)C
InChI: InChI=1S/C25H27N5O5/c1-13-18-19(35-25(2,3)34-18)24(33-13)30-11-16(14-7-5-4-6-8-14)17-20(26-12-27-21(17)30)29-23(32)22(31)28-15-9-10-15/h4-8,11-13,15,18-19,24H,9-10H2,1-3H3,(H,28,31)(H,26,27,29,32)/t13-,18-,19-,24-/m1/s1
SMILES: C1[C@@H]([C@@H]2[C@H](O1)[C@H](CO2)N=[N+]=[N-])N=[N+]=[N-]
InChI: InChI=1S/C6H8N6O2/c7-11-9-3-1-13-6-4(10-12-8)2-14-5(3)6/h3-6H,1-2H2/t3-,4-,5+,6+/m0/s1
SMILES: CCOC1=CC=CC(=C1O)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)NC6=CC=C(C=C6)F)C7=CC=C(C=C7)Cl)C(=O)N(C4=O)C8=CC=C(C=C8)C=C
InChI: InChI=1S/C42H35ClFN3O6/c1-3-23-8-18-28(19-9-23)46-38(49)30-21-20-29-32(35(30)40(46)51)22-33-39(50)47(45-27-16-14-26(44)15-17-27)41(52)42(33,24-10-12-25(43)13-11-24)36(29)31-6-5-7-34(37(31)48)53-4-2/h3,5-20,30,32-33,35-36,45,48H,1,4,21-22H2,2H3/t30-,32+,33-,35-,36+,42+/m0/s1
SMILES: CC1=CC(=CC=C1)C2=CSC(=C2C(=O)OC)NC(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C(=O)[O-]
InChI: InChI=1S/C22H23NO5S/c1-11-4-3-5-12(8-11)15-10-29-20(18(15)22(27)28-2)23-19(24)16-13-6-7-14(9-13)17(16)21(25)26/h3-5,8,10,13-14,16-17H,6-7,9H2,1-2H3,(H,23,24)(H,25,26)/p-1/t13-,14+,16+,17+/m1/s1
SMILES: C1C[C@H]2[C@@H]3[C@@H]([C@@H]1O2)C(=O)N(C3=O)CCCC(=O)[O-]
InChI: InChI=1S/C12H15NO5/c14-8(15)2-1-5-13-11(16)9-6-3-4-7(18-6)10(9)12(13)17/h6-7,9-10H,1-5H2,(H,14,15)/p-1/t6-,7+,9-,10-/m1/s1
SMILES: C[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3C1[C@@H]4CC[C@]([C@]4(CC3)C)(C)O)C
InChI: InChI=1S/C21H32O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h12-13,16-18,23H,5-11H2,1-4H3/t13-,16+,17+,18?,19+,20+,21+/m1/s1
SMILES: C1[C@@H]2[C@@H]([C@@H](N(O2)C3=CC=CC=C3)C4=CC=C(C=C4)F)S(=O)(=O)O1
InChI: InChI=1S/C16H14FNO4S/c17-12-8-6-11(7-9-12)15-16-14(10-21-23(16,19)20)22-18(15)13-4-2-1-3-5-13/h1-9,14-16H,10H2/t14-,15+,16+/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2)[C]4[CH][CH][CH][CH]4)CCC5=C3C=CC(=C5)O.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChI: InChI=1S/C23H27O.C5H5.Fe/c1-23-11-10-20-19-9-7-18(24)12-16(19)6-8-21(20)22(23)13-17(14-23)15-4-2-3-5-15;1-2-4-5-3-1;/h2-5,7,9,12,17,20-22,24H,6,8,10-11,13-14H2,1H3;1-5H;/q;;+2/t17-,20-,21-,22+,23-;;/m1../s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)C[NH+]2CCC3=CC(=C(C=C3[C@@H]2CC(=O)OC)OC)OC
InChI: InChI=1S/C23H34N2O5/c1-15-7-5-6-8-18(15)24-22(26)14-25-10-9-16-11-20(28-2)21(29-3)12-17(16)19(25)13-23(27)30-4/h11-12,15,18-19H,5-10,13-14H2,1-4H3,(H,24,26)/p+1/t15-,18+,19+/m1/s1
SMILES: CSC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl
InChI: InChI=1S/C20H23ClO5S/c1-27-14-5-2-11(3-6-14)8-13-9-12(4-7-15(13)21)20-19(25)18(24)17(23)16(10-22)26-20/h2-7,9,16-20,22-25H,8,10H2,1H3/t16-,17-,18+,19-,20+/m1/s1
SMILES: CC(=C)[C@@H]1[C@H]2[C@@H]3[C@@]4([C@]([C@@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C
InChI: InChI=1S/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8+,9+,10-,13-,14-,15+/m1/s1
SMILES: COC1=CC(=CC2=C1O[C@H]3[C@@H]2C(=C[C@H]([C@@H]3O)N(CCN4CCOCC4)C(=O)C5=CC6=CC=CC=C6OC5=O)C(=O)NCCO)CO
InChI: InChI=1S/C33H37N3O10/c1-43-26-15-19(18-38)14-21-27-22(31(40)34-6-11-37)17-24(28(39)30(27)46-29(21)26)36(8-7-35-9-12-44-13-10-35)32(41)23-16-20-4-2-3-5-25(20)45-33(23)42/h2-5,14-17,24,27-28,30,37-39H,6-13,18H2,1H3,(H,34,40)/t24-,27+,28+,30+/m1/s1
SMILES: CCSC1=NC2=C(N=CN=C2N1[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)O)N
InChI: InChI=1S/C12H16N5O6PS/c1-2-25-12-16-6-9(13)14-4-15-10(6)17(12)11-7(18)8-5(22-11)3-21-24(19,20)23-8/h4-5,7-8,11,18H,2-3H2,1H3,(H,19,20)(H2,13,14,15)/t5-,7-,8-,11-/m1/s1
SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=C4)OS(=O)(=O)C(F)(F)F)C)C
InChI: InChI=1S/C22H29F3O4S/c1-13(26)17-6-7-18-16-5-4-14-12-15(29-30(27,28)22(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,12,16-19H,5-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=C(C=CC(=C5)OC(F)(F)F)O)C(=O)N(C4=O)C6=CC=C(C=C6)Br)C(=O)N(C2=O)C7=CC=CC=C7
InChI: InChI=1S/C34H26BrF3N2O6/c1-33-25(30(43)40(32(33)45)18-5-3-2-4-6-18)16-23-21(28(33)24-15-20(11-14-26(24)41)46-34(36,37)38)12-13-22-27(23)31(44)39(29(22)42)19-9-7-17(35)8-10-19/h2-12,14-15,22-23,25,27-28,41H,13,16H2,1H3/t22-,23+,25-,27-,28+,33+/m0/s1
SMILES: C=C1[C@H]([C@@H](NC(=O)N1)C2=C(C=CC=C2Cl)F)C(=O)C3=CC=CC=C3
InChI: InChI=1S/C18H14ClFN2O2/c1-10-14(17(23)11-6-3-2-4-7-11)16(22-18(24)21-10)15-12(19)8-5-9-13(15)20/h2-9,14,16H,1H2,(H2,21,22,24)/t14-,16-/m1/s1
SMILES: COC1=CC2=C(C=C1)N[C@@H]([C@H]3[C@H]2C=CC3)C4=CC=C(C=C4)C(=O)O
InChI: InChI=1S/C20H19NO3/c1-24-14-9-10-18-17(11-14)15-3-2-4-16(15)19(21-18)12-5-7-13(8-6-12)20(22)23/h2-3,5-11,15-16,19,21H,4H2,1H3,(H,22,23)/t15-,16-,19-/m1/s1
SMILES: C[C@]12CCC[C@]3([C@@H]1C(C=C4C2=CC(=O)O[C@@H]4OC)OC3=O)C
InChI: InChI=1S/C17H20O5/c1-16-5-4-6-17(2)13(16)11(21-15(17)19)7-9-10(16)8-12(18)22-14(9)20-3/h7-8,11,13-14H,4-6H2,1-3H3/t11?,13-,14+,16-,17+/m1/s1
SMILES: C[C@H](CCOCC1=CC=C(C=C1)OC)[C@H]2[C@@H]([C@H](OC(O2)(C)C)[C@@H](C)[C@H](C)[C@H]3CO3)OCC4=CC=C(C=C4)OC
InChI: InChI=1S/C32H46O7/c1-21(16-17-35-18-24-8-12-26(33-6)13-9-24)29-31(37-19-25-10-14-27(34-7)15-11-25)30(39-32(4,5)38-29)23(3)22(2)28-20-36-28/h8-15,21-23,28-31H,16-20H2,1-7H3/t21-,22+,23+,28-,29+,30-,31+/m1/s1
SMILES: CCOC1=C[C@@]2(C3=C([C@]24[C@H]1CCC4)C5=C(CCC5)C(=C3OCC)O)OCC
InChI: InChI=1S/C23H30O4/c1-4-25-17-13-23(27-6-3)19-18(22(23)12-8-11-16(17)22)14-9-7-10-15(14)20(24)21(19)26-5-2/h13,16,24H,4-12H2,1-3H3/t16-,22-,23-/m0/s1
SMILES: CC1=C[C@H]2[C@@]34C[C@@]([C@]5([C@@H]([C@@H]3[C@H]6[C@](O6)(C([C@@]2(C1=O)O)O)CO)OC(O4)(O5)C7=CC=CC=C7)C(=C)C)(C)OC(=O)/C=C/C=C/C8=CC=CC=C8
InChI: InChI=1S/C38H38O10/c1-22(2)37-31-28-30-35(21-39,45-30)32(42)36(43)26(19-23(3)29(36)41)34(28,47-38(46-31,48-37)25-16-9-6-10-17-25)20-33(37,4)44-27(40)18-12-11-15-24-13-7-5-8-14-24/h5-19,26,28,30-32,39,42-43H,1,20-21H2,2-4H3/b15-11+,18-12+/t26-,28-,30-,31+,32?,33+,34-,35-,36+,37+,38?/m0/s1
SMILES: CC1=CC2=C([C@@H]3[C@@H]4CC5=C(C(=C6C(=C5[C@@H](N4[C@H]([C@H](C2)N3C)C#N)CNC(=O)CC7=CC=C(C=C7)O)OCO6)C)OC(=O)C)C(=C1OC)O
InChI: InChI=1S/C36H38N4O8/c1-17-10-21-12-24-26(14-37)40-25(31(39(24)4)29(21)32(44)33(17)45-5)13-23-30(36-35(46-16-47-36)18(2)34(23)48-19(3)41)27(40)15-38-28(43)11-20-6-8-22(42)9-7-20/h6-10,24-27,31,42,44H,11-13,15-16H2,1-5H3,(H,38,43)/t24-,25-,26-,27-,31-/m0/s1
SMILES: C1[C@@H]2CC3(C[C@@H](C24[C@@H]([C@H](O4)C#N)C#N)CC1C3)F
InChI: InChI=1S/C14H15FN2O/c15-13-3-8-1-9(4-13)14(10(2-8)5-13)11(6-16)12(7-17)18-14/h8-12H,1-5H2/t8?,9-,10+,11-,12-,13?,14?/m1/s1
SMILES: C1=CC=C(C=C1)CO[C@@H]2[C@H](OC([C@@H]2OCC3=CC=CC=C3)O)CCCN=[N+]=[N-]
InChI: InChI=1S/C21H25N3O4/c22-24-23-13-7-12-18-19(26-14-16-8-3-1-4-9-16)20(21(25)28-18)27-15-17-10-5-2-6-11-17/h1-6,8-11,18-21,25H,7,12-15H2/t18-,19-,20-,21?/m1/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)NC(=O)[C@@H](C)N2CCN(CC2)S(=O)(=O)C3=CC=CC=C3
InChI: InChI=1S/C21H33N3O3S/c1-16-8-7-11-20(17(16)2)22-21(25)18(3)23-12-14-24(15-13-23)28(26,27)19-9-5-4-6-10-19/h4-6,9-10,16-18,20H,7-8,11-15H2,1-3H3,(H,22,25)/t16-,17+,18+,20-/m0/s1
SMILES: CC[N+]1(CC[C@]([C@@H](C1)C(=O)C2=CC=C(C=C2)C)(C3=CC=C(C=C3)C)O)C
InChI: InChI=1S/C23H30NO2/c1-5-24(4)15-14-23(26,20-12-8-18(3)9-13-20)21(16-24)22(25)19-10-6-17(2)7-11-19/h6-13,21,26H,5,14-16H2,1-4H3/q+1/t21-,23+,24?/m0/s1
SMILES: C[C@@H]1[C@H](N(C(=O)O1)C(=O)OC(C)(C)C)C2=NC(=CS2)[C@@H]3[C@](CC[C@@H](N3)C4=NC(=CS4)C(=O)OCC[Si](C)(C)C)(C5=NC(=CS5)C(=O)OCC[Si](C)(C)C)N
InChI: InChI=1S/C35H52N6O8S3Si2/c1-20-25(41(32(44)48-20)33(45)49-34(2,3)4)28-38-22(17-51-28)26-35(36,31-40-24(19-52-31)30(43)47-14-16-54(8,9)10)12-11-21(37-26)27-39-23(18-50-27)29(42)46-13-15-53(5,6)7/h17-21,25-26,37H,11-16,36H2,1-10H3/t20-,21-,25+,26-,35-/m1/s1
SMILES: C[C@@]12CC[C@@H](C1(C)C)C[C@H]2NC(=O)C3=CC4=C(C=C3)C(=O)C5=CC=CC=C5S4(=O)=O
InChI: InChI=1S/C24H25NO4S/c1-23(2)15-10-11-24(23,3)20(13-15)25-22(27)14-8-9-17-19(12-14)30(28,29)18-7-5-4-6-16(18)21(17)26/h4-9,12,15,20H,10-11,13H2,1-3H3,(H,25,27)/t15-,20-,24+/m1/s1
SMILES: CC1(N([C@H](CO1)C(=O)C[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)C(=O)OC(C)(C)C)C
InChI: InChI=1S/C46H55NO9/c1-45(2,3)56-44(49)47-37(31-54-46(47,4)5)38(48)26-39-41(51-28-34-20-12-7-13-21-34)43(53-30-36-24-16-9-17-25-36)42(52-29-35-22-14-8-15-23-35)40(55-39)32-50-27-33-18-10-6-11-19-33/h6-25,37,39-43H,26-32H2,1-5H3/t37-,39+,40-,41+,42+,43-/m1/s1
SMILES: C1CC[C@H]2[C@@H](C1)C[C@H](N2)C(=O)N3CC[C@@H]3C(=O)C4=NC5=CC=CC=C5S4
InChI: InChI=1S/C20H23N3O2S/c24-18(19-22-14-7-3-4-8-17(14)26-19)16-9-10-23(16)20(25)15-11-12-5-1-2-6-13(12)21-15/h3-4,7-8,12-13,15-16,21H,1-2,5-6,9-11H2/t12-,13-,15-,16+/m0/s1
SMILES: CC(C)[C@]1(C(=O)N2[C@@H](C(=O)N3CCC[C@@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@H](CC7=CNC8=CC=CC6=C78)N(C5)C
InChI: InChI=1S/C35H41N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41)/t23-,25-,27+,28-,29-,34+,35+/m1/s1
SMILES: CC1=CC=C(C=C1)CN([C@@H]2C=C([C@H]3[C@@H]([C@H]2O)OC4=C3C=C(C=C4OC)C=O)C(=O)NCCO)C(=O)C5=CC=C(C=C5)C(F)(F)F
InChI: InChI=1S/C33H31F3N2O7/c1-18-3-5-19(6-4-18)16-38(32(43)21-7-9-22(10-8-21)33(34,35)36)25-15-24(31(42)37-11-12-39)27-23-13-20(17-40)14-26(44-2)29(23)45-30(27)28(25)41/h3-10,13-15,17,25,27-28,30,39,41H,11-12,16H2,1-2H3,(H,37,42)/t25-,27+,28+,30+/m1/s1
SMILES: C[C@@]12CC[C@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@]5([C@@H]4CC(CC5)(C)C)C(=O)OC)C)(C[C@@H]6[C@@H](C3(C)C)OC(=O)CC(=O)O6)C
InChI: InChI=1S/C34H50O6/c1-29(2)13-15-34(28(37)38-8)16-14-32(6)20(21(34)18-29)9-10-24-31(5)19-22-27(40-26(36)17-25(35)39-22)30(3,4)23(31)11-12-33(24,32)7/h9,21-24,27H,10-19H2,1-8H3/t21-,22-,23-,24-,27+,31+,32-,33-,34-/m1/s1
SMILES: C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O
InChI: InChI=1S/C20H18Cl2O8/c21-18(22)13(9-1-5-11(23)6-2-9)10-3-7-12(8-4-10)29-20-16(26)14(24)15(25)17(30-20)19(27)28/h1-8,14-17,20,23-26H,(H,27,28)/t14-,15-,16+,17-,20+/m0/s1
SMILES: COC(=O)[C@@]1(CCC=C1O[C@H]2CCCCC[C@@H]2O[Si](C)(C)C)O
InChI: InChI=1S/C17H30O5Si/c1-20-16(18)17(19)12-8-11-15(17)21-13-9-6-5-7-10-14(13)22-23(2,3)4/h11,13-14,19H,5-10,12H2,1-4H3/t13-,14-,17-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)NC(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C29H40N2O19/c1-11(32)41-9-19-21(43-13(3)34)23(45-15(5)36)25(47-17(7)38)27(49-19)30-29(40)31-28-26(48-18(8)39)24(46-16(6)37)22(44-14(4)35)20(50-28)10-42-12(2)33/h19-28H,9-10H2,1-8H3,(H2,30,31,40)/t19-,20-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1
SMILES: CC(=O)O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(C)(C#N)O)C)C
InChI: InChI=1S/C24H37NO3/c1-15(26)28-17-9-11-22(2)16(13-17)5-6-18-19-7-8-21(24(4,27)14-25)23(19,3)12-10-20(18)22/h16-21,27H,5-13H2,1-4H3/t16-,17-,18+,19+,20+,21+,22+,23+,24?/m1/s1
SMILES: COC1=CC(=C(C=C1)N[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O)[N+](=O)[O-]
InChI: InChI=1S/C13H18N2O8/c1-22-6-2-3-7(8(4-6)15(20)21)14-13-12(19)11(18)10(17)9(5-16)23-13/h2-4,9-14,16-19H,5H2,1H3/t9-,10+,11+,12+,13+/m0/s1
SMILES: CC(=O)C1=CC=C(C=C1)N2C(=O)[C@H]3[C@H]4C=C[C@@]([C@@H]3C2=O)(O4)C(OC(=O)C)OC(=O)C
InChI: InChI=1S/C21H19NO8/c1-10(23)13-4-6-14(7-5-13)22-18(26)16-15-8-9-21(30-15,17(16)19(22)27)20(28-11(2)24)29-12(3)25/h4-9,15-17,20H,1-3H3/t15-,16+,17+,21+/m1/s1
SMILES: C[C@@]1(CC[C@H]2[C@H]([C@@H]([C@@H]1O2)SC3=CC=CC=C3)Cl)OCC4=CC=CC=C4
InChI: InChI=1S/C21H23ClO2S/c1-21(23-14-15-8-4-2-5-9-15)13-12-17-18(22)19(20(21)24-17)25-16-10-6-3-7-11-16/h2-11,17-20H,12-14H2,1H3/t17-,18+,19-,20-,21-/m0/s1
SMILES: CC1=C(C(=C(C=C1)O)C(=O)/C=C/C2=CC3=C(C=C2)OC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI: InChI=1S/C24H24O9/c1-12-2-5-15(26)19(16(27)6-3-13-4-7-17-14(10-13)8-9-31-17)23(12)33-24-22(30)21(29)20(28)18(11-25)32-24/h2-10,18,20-22,24-26,28-30H,11H2,1H3/b6-3+/t18-,20-,21+,22-,24+/m1/s1
SMILES: COC1=C(C(=CC(=C1)[C@H]2C(=CC[C@@]3([C@]2(C(=O)C(=C(C3=O)Cl)Cl)Cl)Cl)C=C)I)O
InChI: InChI=1S/C19H13Cl4IO4/c1-3-8-4-5-18(22)16(26)13(20)14(21)17(27)19(18,23)12(8)9-6-10(24)15(25)11(7-9)28-2/h3-4,6-7,12,25H,1,5H2,2H3/t12-,18-,19+/m1/s1
SMILES: CC[C@@H]1[C@@]2([C@@H]([C@H](C3[C@@H](C[C@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC(=O)C(CSC)C4=CC=CC=C4)C)O[C@@H]5[C@H]([C@@H](C[C@@H](O5)C)N(C)C)O)(OC(=O)O3)C)C)C)OC(=O)O2)C
InChI: InChI=1S/C41H61NO13S/c1-12-29-41(8)34(53-39(47)55-41)23(4)31-21(2)19-40(7,54-38(46)51-31)33(52-37-30(43)28(42(9)10)18-22(3)48-37)24(5)32(25(6)35(44)49-29)50-36(45)27(20-56-11)26-16-14-13-15-17-26/h13-17,21-25,27-34,37,43H,12,18-20H2,1-11H3/t21-,22+,23+,24+,25-,27?,28-,29-,30+,31?,32+,33-,34-,37-,40-,41-/m1/s1
SMILES: CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)CN3C=NC(=C3N)C(=O)N)O)C
InChI: InChI=1S/C12H18N4O5/c1-12(2)20-8-7(17)5(19-11(8)21-12)3-16-4-15-6(9(16)13)10(14)18/h4-5,7-8,11,17H,3,13H2,1-2H3,(H2,14,18)/t5-,7+,8-,11-/m1/s1
SMILES: COC1=CC(=CC(=C1OC(=O)OCC2=CC=CC=C2)OC)[C@H]3[C@@H]4C(COC4=O)C(C5=CC6=C(C=C35)OCO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)OC)O)O)O
InChI: InChI=1S/C36H36O16/c1-43-23-9-17(10-24(44-2)31(23)52-36(42)47-13-16-7-5-4-6-8-16)25-18-11-21-22(49-15-48-21)12-19(18)30(20-14-46-33(40)26(20)25)50-35-29(39)27(37)28(38)32(51-35)34(41)45-3/h4-12,20,25-30,32,35,37-39H,13-15H2,1-3H3/t20?,25-,26+,27+,28+,29-,30?,32+,35-/m1/s1