EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC1=CC=C(C=C1)N2C(=O)[C@@H]3[C@H](C2=O)[C@H]([NH+]4[C@H]3C5=CC=CC=C5C=C4)C(=O)OC
InChI: InChI=1S/C23H20N2O4/c1-13-7-9-15(10-8-13)25-21(26)17-18(22(25)27)20(23(28)29-2)24-12-11-14-5-3-4-6-16(14)19(17)24/h3-12,17-20H,1-2H3/p+1/t17-,18+,19+,20+/m1/s1
SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)COC(=O)NC(=O)CCl
InChI: InChI=1S/C11H12ClN3O6S/c12-1-5(16)14-11(20)21-2-4-3-22-9-6(13)8(17)15(9)7(4)10(18)19/h6,9H,1-3,13H2,(H,18,19)(H,14,16,20)/t6-,9-/m1/s1
SMILES: CC(C)[C@@H]1[C@H](C(=C[C@@]1(C)CC[C@]2(CC[C@H](C3=COC=C32)O[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C(C)(C)C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C48H76O4Si3/c1-35(2)42-43(52-54(16,17)45(6,7)8)41(50-53(14,15)44(3,4)5)32-48(42,13)31-30-47(12)29-28-40(38-33-49-34-39(38)47)51-55(46(9,10)11,36-24-20-18-21-25-36)37-26-22-19-23-27-37/h18-27,32-35,40,42-43H,28-31H2,1-17H3/t40-,42-,43+,47-,48-/m1/s1
SMILES: C[C@H]1C[C@@H]1C(=O)OCC(=O)N2CCN(CC2)S(=O)(=O)C3=CC=CC(=C3)F
InChI: InChI=1S/C17H21FN2O5S/c1-12-9-15(12)17(22)25-11-16(21)19-5-7-20(8-6-19)26(23,24)14-4-2-3-13(18)10-14/h2-4,10,12,15H,5-9,11H2,1H3/t12-,15-/m0/s1
SMILES: C1[C@H]2[C@@H]([C@@H]([C@@H]1SC3=CC=CC=C3[N+](=O)[O-])Cl)C4=C(C=CC(=C4)Cl)N[C@@H]2C(=O)O
InChI: InChI=1S/C19H16Cl2N2O4S/c20-9-5-6-12-10(7-9)16-11(18(22-12)19(24)25)8-15(17(16)21)28-14-4-2-1-3-13(14)23(26)27/h1-7,11,15-18,22H,8H2,(H,24,25)/t11-,15+,16-,17+,18-/m0/s1
SMILES: C[C@@]12C3=NC4=CC=CC=C4C(=O)N3[C@@H](C[C@@]15C6=CC=CC=C6NC5=O)C(=O)N2
InChI: InChI=1S/C21H16N4O3/c1-20-18-22-13-8-4-2-6-11(13)17(27)25(18)15(16(26)24-20)10-21(20)12-7-3-5-9-14(12)23-19(21)28/h2-9,15H,10H2,1H3,(H,23,28)(H,24,26)/t15-,20+,21-/m0/s1
SMILES: COC1=CC=CC2=C1CCCC2NC3=C4C(=NC=N3)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O
InChI: InChI=1S/C21H25N5O5/c1-30-14-7-3-4-11-12(14)5-2-6-13(11)25-19-16-20(23-9-22-19)26(10-24-16)21-18(29)17(28)15(8-27)31-21/h3-4,7,9-10,13,15,17-18,21,27-29H,2,5-6,8H2,1H3,(H,22,23,25)/t13?,15-,17-,18-,21-/m1/s1
SMILES: CCOC(=O)C1=C(SC(=C1C)C(=O)N)NC(=O)[C@@H]2C[C@H]2C3=CC=C(C=C3)C(C)(C)C
InChI: InChI=1S/C23H28N2O4S/c1-6-29-22(28)17-12(2)18(19(24)26)30-21(17)25-20(27)16-11-15(16)13-7-9-14(10-8-13)23(3,4)5/h7-10,15-16H,6,11H2,1-5H3,(H2,24,26)(H,25,27)/t15-,16+/m0/s1
SMILES: CC1=C(N2C=CC3=C(C2=N1)N[C@@H]([C@H]([C@@H]3OC)OC(=O)C4=CC(=CC=C4)[N+](=O)[O-])C5=CC=CC=C5)C
InChI: InChI=1S/C26H24N4O5/c1-15-16(2)29-13-12-20-22(25(29)27-15)28-21(17-8-5-4-6-9-17)24(23(20)34-3)35-26(31)18-10-7-11-19(14-18)30(32)33/h4-14,21,23-24,28H,1-3H3/t21-,23-,24-/m1/s1
SMILES: CC1=CC(=O)C2=C(C1=O)C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]2C=CC5=CC(=C(C=C5)O)OC)C(=O)N(C4=O)CCCC(=O)O
InChI: InChI=1S/C30H29NO8/c1-15-12-23(33)26-18(7-5-16-6-10-22(32)24(13-16)39-2)17-8-9-19-27(20(17)14-21(26)28(15)36)30(38)31(29(19)37)11-3-4-25(34)35/h5-8,10,12-13,18-20,27,32H,3-4,9,11,14H2,1-2H3,(H,34,35)/t18-,19-,20+,27-/m0/s1
SMILES: COC1=C(C=CC(=C1)O)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@]5([C@]2(C(=O)N(C5=O)CBr)Cl)Cl)C(=O)N(C4=O)C6=CC=C(C=C6)C(=O)C7=CC=CC=C7
InChI: InChI=1S/C35H27BrCl2N2O7/c1-47-26-15-21(41)11-12-23(26)28-22-13-14-24-27(25(22)16-34(37)32(45)39(17-36)33(46)35(28,34)38)31(44)40(30(24)43)20-9-7-19(8-10-20)29(42)18-5-3-2-4-6-18/h2-13,15,24-25,27-28,41H,14,16-17H2,1H3/t24-,25+,27-,28+,34+,35-/m0/s1
SMILES: CCCCCC1=C([C@@H]2[C@@](C[C@H](C(O2)(C)C)O)([C@@H]([C@H]1O)Cl)O)C=O
InChI: InChI=1S/C17H27ClO5/c1-4-5-6-7-10-11(9-19)15-17(22,14(18)13(10)21)8-12(20)16(2,3)23-15/h9,12-15,20-22H,4-8H2,1-3H3/t12-,13+,14-,15-,17-/m1/s1
SMILES: C1OC2=C(O1)C=C(C=C2)[C@@H]3[C@H]4[C@H](C(=O)N(C4=O)C5=CC(=C(C=C5)Cl)Cl)C6(O3)C(=O)C7=CC=CC=C7C6=O
InChI: InChI=1S/C27H15Cl2NO7/c28-16-7-6-13(10-17(16)29)30-25(33)20-21(26(30)34)27(23(31)14-3-1-2-4-15(14)24(27)32)37-22(20)12-5-8-18-19(9-12)36-11-35-18/h1-10,20-22H,11H2/t20-,21-,22-/m1/s1
SMILES: C[C@@]12CC[C@H]3[C@@]1(CN([C@@]2(C3)C#N)C(=O)C4=CC(=CC=C4)[N+](=O)[O-])C
InChI: InChI=1S/C18H19N3O3/c1-16-11-20(15(22)12-4-3-5-14(8-12)21(23)24)18(10-19)9-13(16)6-7-17(16,18)2/h3-5,8,13H,6-7,9,11H2,1-2H3/t13-,16+,17-,18+/m1/s1
SMILES: C[C@H]1CCC[C@@H]2[C@@H]1C(OC3=C2C(=O)N(C(=O)N3C)C)(C)C
InChI: InChI=1S/C16H24N2O3/c1-9-7-6-8-10-11-13(19)17(4)15(20)18(5)14(11)21-16(2,3)12(9)10/h9-10,12H,6-8H2,1-5H3/t9-,10-,12+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC(=O)N(C2=O)CC=C)CCC4=C3C=CC(=C4)OS(=O)(=O)N
InChI: InChI=1S/C21H26N2O5S/c1-3-10-23-19(24)12-18-17-6-4-13-11-14(28-29(22,26)27)5-7-15(13)16(17)8-9-21(18,2)20(23)25/h3,5,7,11,16-18H,1,4,6,8-10,12H2,2H3,(H2,22,26,27)/t16-,17-,18+,21+/m1/s1
SMILES: C1=CC=C(C=C1)CN2C(=O)[C@@H]3[C@@H](C2=O)[C@H](N4[C@@H]3C5=CC=CC=C5C=C4)C(=O)C6=C(C=C(C=C6)Cl)Cl
InChI: InChI=1S/C28H20Cl2N2O3/c29-18-10-11-20(21(30)14-18)26(33)25-23-22(24-19-9-5-4-8-17(19)12-13-31(24)25)27(34)32(28(23)35)15-16-6-2-1-3-7-16/h1-14,22-25H,15H2/t22-,23-,24-,25+/m1/s1
SMILES: C[C@]12CCCC(C1CCC(=C)[C@@H]2/C=C/C3=CC(=O)OC3O)(C)C
InChI: InChI=1S/C20H28O3/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14-12-17(21)23-18(14)22/h7-8,12,15-16,18,22H,1,5-6,9-11H2,2-4H3/b8-7+/t15-,16?,18?,20+/m0/s1
SMILES: CCCC1O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4[C@H](C[C@@]3([C@@]2(O1)C(=O)CO)C)O)C
InChI: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20-,21?,22+,23-,24-,25+/m0/s1
SMILES: CN(C)C(=O)C=CC1=CC=CC=C1CN2[C@H]3C(=O)O[C@@H]4C[C@]3([C@H](O2)[C@@H]5[C@H]4OC6(O5)CC7=CC=CC=C7C6)C(=O)NCCO
InChI: InChI=1S/C32H35N3O8/c1-34(2)24(37)12-11-19-7-3-6-10-22(19)18-35-27-29(38)40-23-17-32(27,30(39)33-13-14-36)28(43-35)26-25(23)41-31(42-26)15-20-8-4-5-9-21(20)16-31/h3-12,23,25-28,36H,13-18H2,1-2H3,(H,33,39)/t23-,25+,26+,27+,28-,32+/m1/s1
SMILES: CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)OC(=O)C2=CC=CC=C2)OC(=O)OCC=C)OC(=O)OCC=C
InChI: InChI=1S/C22H26O11/c1-4-11-28-21(25)32-17-16(31-19(24)14-9-7-6-8-10-14)15(13-23)30-20(27-3)18(17)33-22(26)29-12-5-2/h4-10,15-18,20,23H,1-2,11-13H2,3H3/t15-,16-,17+,18-,20+/m1/s1
SMILES: CC(=C)[C@H]1C[C@@H]2C=C[C@H]1[C@@H]3[C@H]2OC(O3)(C)C
InChI: InChI=1S/C14H20O2/c1-8(2)11-7-9-5-6-10(11)13-12(9)15-14(3,4)16-13/h5-6,9-13H,1,7H2,2-4H3/t9-,10+,11+,12-,13+/m0/s1
SMILES: C1[C@H]([C@@H]([C@@H](C=C1C(=O)NCC(=O)N)NC(=O)CC[NH3+])O)O
InChI: InChI=1S/C12H20N4O5/c13-2-1-10(19)16-7-3-6(4-8(17)11(7)20)12(21)15-5-9(14)18/h3,7-8,11,17,20H,1-2,4-5,13H2,(H2,14,18)(H,15,21)(H,16,19)/p+1/t7-,8-,11-/m1/s1
SMILES: C[C@@H]1CC[C@H](C(=O)[C@H]1CCC(=O)C)[C@@H](C)COCC2=CC=CC=C2
InChI: InChI=1S/C21H30O3/c1-15-9-11-20(21(23)19(15)12-10-17(3)22)16(2)13-24-14-18-7-5-4-6-8-18/h4-8,15-16,19-20H,9-14H2,1-3H3/t15-,16+,19+,20+/m1/s1
SMILES: CC(=C)COC1=C(C=C(C=C1)[C@@H]2[C@@H]3C[NH+](CC=C3[C@H](C(=N)C2(C#N)C#N)C#N)C)OC
InChI: InChI=1S/C24H25N5O2/c1-15(2)12-31-20-6-5-16(9-21(20)30-4)22-19-11-29(3)8-7-17(19)18(10-25)23(28)24(22,13-26)14-27/h5-7,9,18-19,22,28H,1,8,11-12H2,2-4H3/p+1/t18-,19-,22-/m1/s1
SMILES: C1[C@@H]2[C@@](N3[C@H](S2)[C@@H](C3=O)NC(=O)CC4=CC=CC=C4)(OC1=O)C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-]
InChI: InChI=1S/C23H19N3O8S/c27-17(10-13-4-2-1-3-5-13)24-19-20(29)25-21(19)35-16-11-18(28)34-23(16,25)22(30)33-12-14-6-8-15(9-7-14)26(31)32/h1-9,16,19,21H,10-12H2,(H,24,27)/t16-,19-,21-,23-/m1/s1
SMILES: C[C@@]1([C@@H](N2[C@H](S1)CC2=O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])CSC(=S)N(C)C
InChI: InChI=1S/C18H21N3O5S3/c1-18(10-28-17(27)19(2)3)15(20-13(22)8-14(20)29-18)16(23)26-9-11-4-6-12(7-5-11)21(24)25/h4-7,14-15H,8-10H2,1-3H3/t14-,15+,18+/m1/s1
SMILES: C[C@]12CC[C@@H]3[C@]4(CCC(C[C@]45C=C[C@@]3([C@@H]1CC[C@]2(CN6CCC(CC6)CC7=CC=CC=C7)O)C(=C5)C(=O)CC8=C(C=CC=C8Cl)F)O)C
InChI: InChI=1S/C42H51ClFNO3/c1-38-16-11-30(46)25-40(38)19-20-42(32(26-40)35(47)24-31-33(43)9-6-10-34(31)44)36(38)12-17-39(2)37(42)13-18-41(39,48)27-45-21-14-29(15-22-45)23-28-7-4-3-5-8-28/h3-10,19-20,26,29-30,36-37,46,48H,11-18,21-25,27H2,1-2H3/t30?,36-,37-,38-,39+,40+,41-,42-/m1/s1
SMILES: CC(C)(C)OC(=O)CC[C@@H](CO)NC(=O)CCNC(=O)[C@]12C[C@@H]3[C@H]4[C@@H]([C@H]1ON([C@H]2C(=O)O3)CC5=CC=CC=C5C=CCC6=CC=CC=C6O)OC(O4)(C7=CC=CC=C7)C8=CC=CC=C8
InChI: InChI=1S/C50H55N3O11/c1-48(2,3)61-41(57)26-25-37(31-54)52-40(56)27-28-51-47(59)49-29-39-42-43(63-50(62-42,35-20-6-4-7-21-35)36-22-8-5-9-23-36)45(49)64-53(44(49)46(58)60-39)30-34-17-11-10-15-32(34)18-14-19-33-16-12-13-24-38(33)55/h4-18,20-24,37,39,42-45,54-55H,19,25-31H2,1-3H3,(H,51,59)(H,52,56)/t37-,39+,42-,43-,44-,45+,49-/m0/s1
SMILES: C[C@@H]1C[C@H]([C@H]([C@@H]([C@@H]1OCC2=CC=CC=C2)O)O)OCC3=CC=CC=C3
InChI: InChI=1S/C21H26O4/c1-15-12-18(24-13-16-8-4-2-5-9-16)19(22)20(23)21(15)25-14-17-10-6-3-7-11-17/h2-11,15,18-23H,12-14H2,1H3/t15-,18-,19-,20+,21-/m1/s1
SMILES: C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCN(C)C)[C@]3(CC[C@@H](C([C@@H]3C[C@@H]2O)(C)C)O)C
InChI: InChI=1S/C24H41NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17-20,22,26-27H,7-12,14H2,1-6H3/b16-13+/t15-,17-,18-,19-,20-,22-,24+/m0/s1
SMILES: C=C[C@H]1[C@H](N(C(=O)O1)CC2=CC=CC=C2)COCC3=CC=CC=C3
InChI: InChI=1S/C20H21NO3/c1-2-19-18(15-23-14-17-11-7-4-8-12-17)21(20(22)24-19)13-16-9-5-3-6-10-16/h2-12,18-19H,1,13-15H2/t18-,19+/m1/s1
SMILES: CCCCCN1C(=O)C(=CN(C1=O)[C@H]2C[C@@H]([C@H](O2)CO[Si](C)(C)C(C)(C)C(C)C)N=[N+]=[N-])C
InChI: InChI=1S/C23H41N5O4Si/c1-9-10-11-12-27-21(29)17(4)14-28(22(27)30)20-13-18(25-26-24)19(32-20)15-31-33(7,8)23(5,6)16(2)3/h14,16,18-20H,9-13,15H2,1-8H3/t18-,19+,20+/m0/s1
SMILES: C[C@@H]1C[C@H]1[C@H](C)CCOC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI: InChI=1S/C15H19NO4/c1-10(14-9-11(14)2)7-8-20-15(17)12-3-5-13(6-4-12)16(18)19/h3-6,10-11,14H,7-9H2,1-2H3/t10-,11-,14+/m1/s1
SMILES: CC(=O)N1[C@H]2CCN([C@@H]2C(C1=O)(C)C)C(=O)OCC3=CC=CC=C3
InChI: InChI=1S/C18H22N2O4/c1-12(21)20-14-9-10-19(15(14)18(2,3)16(20)22)17(23)24-11-13-7-5-4-6-8-13/h4-8,14-15H,9-11H2,1-3H3/t14-,15-/m0/s1
SMILES: C[C@H]1C[C@H](OC(=O)[C@H]2[C@H]3C=C[C@@H](C=C2O1)C(C3(C#N)C#N)(C#N)C#N)C
InChI: InChI=1S/C19H16N4O3/c1-11-5-12(2)26-17(24)16-14-4-3-13(6-15(16)25-11)18(7-20,8-21)19(14,9-22)10-23/h3-4,6,11-14,16H,5H2,1-2H3/t11-,12+,13-,14+,16-/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]2[C@@H](COC(O2)(C)C)O[C@@H]1OC3=CC=C(C=C3)Cl)O
InChI: InChI=1S/C17H22ClNO6/c1-9(20)19-13-14(21)15-12(8-22-17(2,3)25-15)24-16(13)23-11-6-4-10(18)5-7-11/h4-7,12-16,21H,8H2,1-3H3,(H,19,20)/t12-,13-,14-,15+,16+/m1/s1
SMILES: CC1(O[C@@H]2[C@H]([C@H](O[C@@H]2O1)[C@@H](CO)O)OCC(CN3CCOCC3)O)C
InChI: InChI=1S/C16H29NO8/c1-16(2)24-14-13(12(11(20)8-18)23-15(14)25-16)22-9-10(19)7-17-3-5-21-6-4-17/h10-15,18-20H,3-9H2,1-2H3/t10?,11-,12-,13+,14-,15-/m1/s1
SMILES: C1CC1C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OCC4=CC=CC=C4
InChI: InChI=1S/C17H21NO4/c19-17(12-6-7-12)18-13-9-21-16-14(10-22-15(13)16)20-8-11-4-2-1-3-5-11/h1-5,12-16H,6-10H2,(H,18,19)/t13-,14+,15+,16+/m0/s1
SMILES: COC([C@@H]1[C@H]([C@H](N[C@H]1C(=O)OC)C2=CC=CC=C2)C(=O)OC)OC
InChI: InChI=1S/C17H23NO6/c1-21-15(19)11-12(17(23-3)24-4)14(16(20)22-2)18-13(11)10-8-6-5-7-9-10/h5-9,11-14,17-18H,1-4H3/t11-,12-,13-,14-/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(=C4)CNC(=O)NCC5=CC=CC=C5)CN6CCC7=CC(=C(C=C7C6)OC)OC
InChI: InChI=1S/C45H49N3O6/c1-30-42(28-48-21-20-38-23-40(51-2)41(52-3)24-39(38)27-48)53-44(54-43(30)35-14-12-32(29-49)13-15-35)36-18-16-34(17-19-36)37-11-7-10-33(22-37)26-47-45(50)46-25-31-8-5-4-6-9-31/h4-19,22-24,30,42-44,49H,20-21,25-29H2,1-3H3,(H2,46,47,50)/t30-,42+,43+,44+/m0/s1
SMILES: C=CCN1[C@H]2[C@@H](C1=O)C[C@@H]([C@@H]2C[Sn](C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C16H18NO.3C6H5.Sn/c1-3-9-17-15-11(2)13(10-14(15)16(17)18)12-7-5-4-6-8-12;3*1-2-4-6-5-3-1;/h3-8,11,13-15H,1-2,9-10H2;3*1-5H;/t11-,13-,14-,15+;;;;/m0..../s1
SMILES: CC1=CC=C(C=C1)N2C(=O)[C@@H]3[C@H](C(=C(S[C@@H]3C2=O)N)C#N)/C=C/C4=CC=C(O4)C5=C(C=C(C=C5)Cl)Cl
InChI: InChI=1S/C27H19Cl2N3O3S/c1-14-2-5-16(6-3-14)32-26(33)23-18(20(13-30)25(31)36-24(23)27(32)34)10-7-17-8-11-22(35-17)19-9-4-15(28)12-21(19)29/h2-12,18,23-24H,31H2,1H3/b10-7+/t18-,23+,24-/m0/s1
SMILES: CC1=C(C[C@H]([C@H](C1)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)N)C(=O)[O-])C
InChI: InChI=1S/C18H24N2O5S/c1-11-9-15(16(18(22)23)10-12(11)2)17(21)20-8-7-13-3-5-14(6-4-13)26(19,24)25/h3-6,15-16H,7-10H2,1-2H3,(H,20,21)(H,22,23)(H2,19,24,25)/p-1/t15-,16+/m0/s1
SMILES: C1=CC=C(C=C1)[C@H]2[C@H]3[C@H](C(=O)N(C3=O)C4=CC=CC=C4Cl)C5(O2)C(=O)C6=CC=CC=C6C5=O
InChI: InChI=1S/C26H16ClNO5/c27-17-12-6-7-13-18(17)28-24(31)19-20(25(28)32)26(33-21(19)14-8-2-1-3-9-14)22(29)15-10-4-5-11-16(15)23(26)30/h1-13,19-21H/t19-,20-,21+/m1/s1
SMILES: CC(=O)CN(CCC1=CC=CC=C1)C(=O)[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)[NH3+])NC(=O)C.C(=O)(C(F)(F)F)[O-]
InChI: InChI=1S/C20H25N3O6.C2HF3O2/c1-12(24)11-23(9-8-14-6-4-3-5-7-14)19(26)18-17(22-13(2)25)15(21)10-16(29-18)20(27)28;3-2(4,5)1(6)7/h3-7,10,15,17-18H,8-9,11,21H2,1-2H3,(H,22,25)(H,27,28);(H,6,7)/t15-,17+,18+;/m0./s1
SMILES: CCOP(=NC1=CC=CC=C1)(OCC)O[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
InChI: InChI=1S/C44H50NO8P/c1-3-50-54(51-4-2,45-39-28-18-9-19-29-39)53-44-43(49-33-38-26-16-8-17-27-38)42(48-32-37-24-14-7-15-25-37)41(47-31-36-22-12-6-13-23-36)40(52-44)34-46-30-35-20-10-5-11-21-35/h5-29,40-44H,3-4,30-34H2,1-2H3/t40-,41-,42+,43+,44-/m1/s1
SMILES: CC[C@@H]1CN2CCC3=CC(=C(C=C3[C@H]2C[C@H]1C[C@@H]4C5=CC(=C(C=C5CCN4C(=O)CN(CCCl)CCCl)OC)OC)OC)OC
InChI: InChI=1S/C35H49Cl2N3O5/c1-6-23-21-39-11-7-24-17-31(42-2)33(44-4)19-27(24)29(39)15-26(23)16-30-28-20-34(45-5)32(43-3)18-25(28)8-12-40(30)35(41)22-38(13-9-36)14-10-37/h17-20,23,26,29-30H,6-16,21-22H2,1-5H3/t23-,26+,29-,30-/m1/s1
SMILES: C[C@@]12CC[N+]([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC4=CC=CC=C4)C)(C)O.[Cl-]
InChI: InChI=1S/C20H23N3O3.ClH/c1-20-11-12-23(3,25)18(20)22(2)17-10-9-15(13-16(17)20)26-19(24)21-14-7-5-4-6-8-14;/h4-10,13,18,25H,11-12H2,1-3H3;1H/t18-,20-,23?;/m0./s1
SMILES: COC1=CC=C(C=C1)C2=C3CCC(=N3)C(=C4C=CC(=C(C5=NC(=C(C6=CC=C2N6)C7=CC=C(C=C7)OC)[C@@H]([C@@H]5O)O)C8=CC=C(C=C8)OC)N4)C9=CC=C(C=C9)OC
InChI: InChI=1S/C48H42N4O6/c1-55-31-13-5-27(6-14-31)41-35-21-22-36(49-35)42(28-7-15-32(56-2)16-8-28)38-24-26-40(51-38)44(30-11-19-34(58-4)20-12-30)46-48(54)47(53)45(52-46)43(39-25-23-37(41)50-39)29-9-17-33(57-3)18-10-29/h5-20,23-26,47-48,50-51,53-54H,21-22H2,1-4H3/t47-,48+
SMILES: C[C@]12CCC3(CC1=CC[C@@H]4[C@@H]2C(=O)C[C@]5([C@H]4CC[C@]56[C@](O6)(COC)C#N)C)OCCO3
InChI: InChI=1S/C25H33NO5/c1-21-8-9-24(29-10-11-30-24)12-16(21)4-5-17-18-6-7-25(23(14-26,31-25)15-28-3)22(18,2)13-19(27)20(17)21/h4,17-18,20H,5-13,15H2,1-3H3/t17-,18-,20+,21-,22-,23+,25+/m0/s1
SMILES: CCCCCCCCCCCCCCC/C=C(/C(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O)\F
InChI: InChI=1S/C41H71FN7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(42)29(50)23-32(52)71-22-21-44-31(51)19-20-45-39(55)36(54)41(2,3)25-64-70(61,62)67-69(59,60)63-24-30-35(66-68(56,57)58)34(53)40(65-30)49-27-48-33-37(43)46-26-47-38(33)49/h18,26-27,29-30,34-36,40,50,53-54H,4-17,19-25H2,1-3H3,(H,44,51)(H,45,55)(H,59,60)(H,61,62)(H2,43,46,47)(H2,56,57,58)/b28-18-/t29?,30-,34-,35-,36+,40-/m1/s1
SMILES: COC1=CC=CC(=C1)NC(=S)N2[C@@H]3CCCC[C@@H]3NC(=O)[C@H]2CC(=O)OC
InChI: InChI=1S/C19H25N3O4S/c1-25-13-7-5-6-12(10-13)20-19(27)22-15-9-4-3-8-14(15)21-18(24)16(22)11-17(23)26-2/h5-7,10,14-16H,3-4,8-9,11H2,1-2H3,(H,20,27)(H,21,24)/t14-,15+,16+/m0/s1
SMILES: C[C@@]12CCC[C@]3([C@H]1CC(C[C@H]2O[Si](C)(C)C(C)(C)C)(C)C)CO3
InChI: InChI=1S/C20H38O2Si/c1-17(2,3)23(7,8)22-16-13-18(4,5)12-15-19(16,6)10-9-11-20(15)14-21-20/h15-16H,9-14H2,1-8H3/t15-,16+,19+,20+/m0/s1
SMILES: CCCN([C@H]1CC(=NOC)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)OC5=CC=CC(=C5)[N+](=O)[O-])OCC=C)CCCCO)CCCCO)C(=O)CC6=CC(=CC=C6)OC
InChI: InChI=1S/C46H57N3O10/c1-5-21-48(43(52)26-31-13-11-16-34(25-31)55-3)42-30-40(47-56-4)38-27-32(14-7-9-22-50)37(18-8-10-23-51)44-39-29-36(58-35-17-12-15-33(28-35)49(53)54)19-20-41(39)59-46(42,45(38)44)57-24-6-2/h6,11-13,15-17,19-20,25,27-29,32,37,42,44-45,50-51H,2,5,7-10,14,18,21-24,26,30H2,1,3-4H3/t32-,37+,42-,44+,45+,46+/m0/s1
SMILES: C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CCC5[C@@]3(CC[C@@H](C5)N(C6[C@@H](C[C@@H]([C@H](O6)CO)O)O)OC)C
InChI: InChI=1S/C30H47NO8/c1-28-9-6-19(31(37-3)27-24(34)14-23(33)25(15-32)39-27)13-18(28)4-5-22-21(28)7-10-29(2)20(8-11-30(22,29)36)17-12-26(35)38-16-17/h12,18-25,27,32-34,36H,4-11,13-16H2,1-3H3/t18?,19-,20+,21?,22?,23-,24+,25+,27?,28-,29+,30-/m0/s1
SMILES: CC1=CC2=C(C=C1C)NC3=CC(CC(=O)[C@@H]3[C@H](N2)C4=CC=C(C=C4)Br)(C)C
InChI: InChI=1S/C23H25BrN2O/c1-13-9-17-18(10-14(13)2)26-22(15-5-7-16(24)8-6-15)21-19(25-17)11-23(3,4)12-20(21)27/h5-11,21-22,25-26H,12H2,1-4H3/t21-,22-/m1/s1
SMILES: C[C@@]12CC[C@H]([C@@]([C@H]1CC3=C([C@H]2CC(=O)[O-])N=C(S3)NC(=O)C4=CC=C(C=C4)OC)(C)CO)O
InChI: InChI=1S/C24H30N2O6S/c1-23-9-8-18(28)24(2,12-27)17(23)11-16-20(15(23)10-19(29)30)25-22(33-16)26-21(31)13-4-6-14(32-3)7-5-13/h4-7,15,17-18,27-28H,8-12H2,1-3H3,(H,29,30)(H,25,26,31)/p-1/t15-,17+,18-,23+,24+/m1/s1
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@]1(C(=O)C[C@H]3[C@@H]2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4)C)C
InChI: InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14-,16-,17+,18+,22-,23+,24+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)O[C@H]2[C@@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=C4C=CC(=C5)OC)C)CN
InChI: InChI=1S/C27H35NO4S/c1-17-4-8-21(9-5-17)33(29,30)32-26-19(16-28)15-25-24-10-6-18-14-20(31-3)7-11-22(18)23(24)12-13-27(25,26)2/h4-5,7-9,11,14,19,23-26H,6,10,12-13,15-16,28H2,1-3H3/t19-,23+,24+,25-,26-,27-/m0/s1
SMILES: CC(C)(C)[Si](C)(C)OCCC[C@H]1N2C[C@@H]3C[C@@]4(CCCCCCCCCCN5[C@@H]4[C@@]2([C@@H]3CC5)[C@@H](C=O)OCC6=CC=C(C=C6)OC)CO1
InChI: InChI=1S/C40H66N2O5Si/c1-38(2,3)48(5,6)47-25-15-16-36-42-27-32-26-39(30-46-36)22-13-11-9-7-8-10-12-14-23-41-24-21-34(32)40(42,37(39)41)35(28-43)45-29-31-17-19-33(44-4)20-18-31/h17-20,28,32,34-37H,7-16,21-27,29-30H2,1-6H3/t32-,34+,35+,36-,37-,39-,40+/m0/s1
SMILES: C=CC1=C(N2[C@H]([C@@H](C2=O)NC(=O)CC3=CC=CC=C3)SC1)C(=O)[O-]
InChI: InChI=1S/C17H16N2O4S/c1-2-11-9-24-16-13(15(21)19(16)14(11)17(22)23)18-12(20)8-10-6-4-3-5-7-10/h2-7,13,16H,1,8-9H2,(H,18,20)(H,22,23)/p-1/t13-,16+/m1/s1
SMILES: C[C@@H]1C[C@H]2[C@H]3CC[C@@H]4C[C@@H](CC[C@@]4([C@@H]3[C@@H](C[C@@]2([C@]1(C(=O)C)O)C)O)C)O
InChI: InChI=1S/C22H36O4/c1-12-9-17-16-6-5-14-10-15(24)7-8-20(14,3)19(16)18(25)11-21(17,4)22(12,26)13(2)23/h12,14-19,24-26H,5-11H2,1-4H3/t12-,14-,15-,16-,17+,18-,19+,20+,21+,22+/m1/s1
SMILES: COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4CC(=O)O[C@@H]([C@@H]5C[C@@H]6CCN5C[C@@H]6CC(=O)OC)C7=C8C=C(C=CC8=NC=C7)OC)O
InChI: InChI=1S/C41H48N4O7/c1-49-28-4-6-34-32(20-28)30(8-12-42-34)40(48)36-16-24-10-14-44(36)22-27(24)19-39(47)52-41(31-9-13-43-35-7-5-29(50-2)21-33(31)35)37-17-25-11-15-45(37)23-26(25)18-38(46)51-3/h4-9,12-13,20-21,24-27,36-37,40-41,48H,10-11,14-19,22-23H2,1-3H3/t24-,25-,26-,27-,36-,37-,40+,41+/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)F)O)C(=O)N(C4=O)C6=CC(=CC=C6)[N+](=O)[O-])C(=O)N(C2=O)C7=CC(=C(C=C7)F)Cl
InChI: InChI=1S/C33H24ClF2N3O7/c1-33-22(30(42)38(32(33)44)16-8-11-24(35)23(34)13-16)14-21-18(27(33)20-6-3-7-25(36)28(20)40)9-10-19-26(21)31(43)37(29(19)41)15-4-2-5-17(12-15)39(45)46/h2-9,11-13,19,21-22,26-27,40H,10,14H2,1H3/t19-,21+,22-,26-,27+,33+/m0/s1
SMILES: COC(=O)[C@H]1[C@H]2[C@@]3(CC[C@@H]([C@@]2(C(=O)O3)COCC=C)O)[C@H]4[C@]15C[C@@H](CC4)C(=C)C5
InChI: InChI=1S/C23H30O6/c1-4-9-28-12-22-16(24)7-8-23(29-20(22)26)15-6-5-14-11-21(15,10-13(14)2)17(18(22)23)19(25)27-3/h4,14-18,24H,1-2,5-12H2,3H3/t14-,15-,16+,17-,18-,21+,22+,23-/m1/s1
SMILES: C[N+]1=CC=CC=C1S/C=C/C2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OCF)/C4=NSC(=N4)N)SC2)C(=O)O
InChI: InChI=1S/C20H18FN7O5S3/c1-27-6-3-2-4-11(27)34-7-5-10-8-35-18-13(17(30)28(18)14(10)19(31)32)23-16(29)12(25-33-9-21)15-24-20(22)36-26-15/h2-7,13,18H,8-9H2,1H3,(H3-,22,23,24,26,29,31,32)/p+1/b7-5+,25-12-/t13-,18-/m1/s1
SMILES: C1[C@@H]([C@@H]([C@H]([C@]1(C(=O)[O-])[NH3+])O)O)O
InChI: InChI=1S/C6H11NO5/c7-6(5(11)12)1-2(8)3(9)4(6)10/h2-4,8-10H,1,7H2,(H,11,12)/t2-,3-,4+,6+/m0/s1
SMILES: COC1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=C(C=C2)OC)C(=O)N[C@H]3[C@H]([C@@H](O[C@@H]3C(=O)O)N4C=NC5=C(N=CN=C54)N)O)N
InChI: InChI=1S/C30H34N8O8/c1-44-17-7-3-15(4-8-17)11-19(31)27(40)36-20(12-16-5-9-18(45-2)10-6-16)28(41)37-21-23(39)29(46-24(21)30(42)43)38-14-35-22-25(32)33-13-34-26(22)38/h3-10,13-14,19-21,23-24,29,39H,11-12,31H2,1-2H3,(H,36,40)(H,37,41)(H,42,43)(H2,32,33,34)/t19-,20-,21-,23+,24-,29+/m0/s1
SMILES: [H+].CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@@H](C)O.[Cl-]
InChI: InChI=1S/C18H34N2O6S.ClH/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4;/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25);1H/t9-,10-,11+,12-,13+,14+,15-,16-,18-;/m1./s1
SMILES: CC1=CC=C(C=C1)NC(=O)O[C@@H]2CC[C@@]3([C@H]([C@]2(C)CO)CC[C@@H]4[C@H]3CC(=O)O4)C
InChI: InChI=1S/C23H31NO5/c1-14-4-6-15(7-5-14)24-21(27)29-19-10-11-22(2)16-12-20(26)28-17(16)8-9-18(22)23(19,3)13-25/h4-7,16-19,25H,8-13H2,1-3H3,(H,24,27)/t16-,17-,18-,19-,22+,23+/m1/s1
SMILES: CCOC1=N[C@H]2[C@H]([C@H]1C3=CC=C(C=C3)[N+](=O)[O-])N(C4=CC=CC=C4N2)C
InChI: InChI=1S/C19H20N4O3/c1-3-26-19-16(12-8-10-13(11-9-12)23(24)25)17-18(21-19)20-14-6-4-5-7-15(14)22(17)2/h4-11,16-18,20H,3H2,1-2H3/t16-,17+,18+/m1/s1
SMILES: C1C2CC3CC1CC(C2)C34[C@@]([C@@](CS4)(C#N)C(F)(F)F)(C#N)C(F)(F)F
InChI: InChI=1S/C17H16F6N2S/c18-16(19,20)13(6-24)8-26-15(14(13,7-25)17(21,22)23)11-2-9-1-10(4-11)5-12(15)3-9/h9-12H,1-5,8H2/t9?,10?,11?,12?,13-,14-,15?/m0/s1
SMILES: C[C@@H]1[C@H](N1N2C(=O)C3=CC=CC=C3C2=O)C4=CC=CC=C4
InChI: InChI=1S/C17H14N2O2/c1-11-15(12-7-3-2-4-8-12)18(11)19-16(20)13-9-5-6-10-14(13)17(19)21/h2-11,15H,1H3/t11-,15+,18?/m1/s1
SMILES: CC(=O)O[C@H]1CCC([C@H]2[C@]1([C@]3(C(=O)C[C@](O[C@@]3([C@H]([C@H]2OC(=O)C)OC(=O)C)C)(C)C=C)O)C)(C)C
InChI: InChI=1S/C26H38O9/c1-10-23(7)13-17(30)26(31)24(8)18(32-14(2)27)11-12-22(5,6)20(24)19(33-15(3)28)21(34-16(4)29)25(26,9)35-23/h10,18-21,31H,1,11-13H2,2-9H3/t18-,19-,20-,21-,23-,24-,25+,26-/m0/s1
SMILES: CCOC(=O)[C@@H]1CCCC[C@H]1NC(=O)C2(CC2)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C19H24ClNO3/c1-2-24-17(22)15-5-3-4-6-16(15)21-18(23)19(11-12-19)13-7-9-14(20)10-8-13/h7-10,15-16H,2-6,11-12H2,1H3,(H,21,23)/t15-,16-/m1/s1
SMILES: C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)N(C2=CC(=O)C(=C(C1)C2=O)N)CC(=O)C3=CC(=C(C=C3)N)[125I])/C)OC)OC(=O)N)\C)C)O)OC
InChI: InChI=1S/C36H45IN4O9/c1-18-12-23-31(39)27(42)16-26(33(23)45)41(17-28(43)22-10-11-25(38)24(37)15-22)35(46)19(2)8-7-9-29(48-5)34(50-36(40)47)21(4)14-20(3)32(44)30(13-18)49-6/h7-11,14-16,18,20,29-30,32,34,44H,12-13,17,38-39H2,1-6H3,(H2,40,47)/b9-7-,19-8+,21-14+/t18-,20+,29+,30+,32-,34+/m1/s1/i37-2
SMILES: C/C/1=C\CC/C(=C/[C@H]2[C@H](CC/C(=C/CC1)/C)C(=C)C(=O)O2)/C
InChI: InChI=1S/C20H28O2/c1-14-7-5-9-15(2)11-12-18-17(4)20(21)22-19(18)13-16(3)10-6-8-14/h8-9,13,18-19H,4-7,10-12H2,1-3H3/b14-8+,15-9+,16-13+/t18-,19+/m1/s1
SMILES: CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC
InChI: InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23-,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1
SMILES: C1=CO[C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO
InChI: InChI=1S/C12H20O9/c13-3-6-8(16)9(17)10(18)12(20-6)21-11-5(15)1-2-19-7(11)4-14/h1-2,5-18H,3-4H2/t5-,6-,7-,8-,9+,10-,11+,12+/m1/s1
SMILES: CC(=O)NCC[C@]1([C@H]([C@@H](O[C@@]([C@H]1O)(C(=O)O)OC)OC2=CC3=C(C=C2)C=CN3)O)O
InChI: InChI=1S/C19H24N2O9/c1-10(22)20-8-6-18(27)14(23)15(30-19(28-2,16(18)24)17(25)26)29-12-4-3-11-5-7-21-13(11)9-12/h3-5,7,9,14-16,21,23-24,27H,6,8H2,1-2H3,(H,20,22)(H,25,26)/t14-,15+,16-,18+,19-/m0/s1
SMILES: C1[C@@H]2C[C@H]([C@H]1C=C2)C(=O)OCC(=O)NCC3=CC=CC=C3Cl
InChI: InChI=1S/C17H18ClNO3/c18-15-4-2-1-3-13(15)9-19-16(20)10-22-17(21)14-8-11-5-6-12(14)7-11/h1-6,11-12,14H,7-10H2,(H,19,20)/t11-,12+,14-/m1/s1
SMILES: C[C@H](CCCC(C)(C)F)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@@H](C[C@H](C3=C)F)O)C
InChI: InChI=1S/C27H42F2O/c1-18(8-6-14-26(3,4)29)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(30)17-25(28)19(21)2/h10-11,18,22-25,30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22+,23-,24+,25-,27-/m1/s1
SMILES: COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@](C[C@H]([C@@H]2O)O)(C(=O)O)O)O
InChI: InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15+,17-/m1/s1