EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC(C)NC(=O)N(CCCOC)C[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CCC(C5)O)C)C=C4C(=O)CC6=C(C=CC=C6Cl)F)C)O
InChI: InChI=1S/C38H52ClFN2O5/c1-24(2)41-33(45)42(18-7-19-47-5)23-37(46)15-12-32-35(37,4)14-11-31-34(3)13-10-25(43)21-36(34)16-17-38(31,32)27(22-36)30(44)20-26-28(39)8-6-9-29(26)40/h6,8-9,16-17,22,24-25,31-32,43,46H,7,10-15,18-21,23H2,1-5H3,(H,41,45)/t25?,31-,32-,34-,35+,36+,37-,38-/m1/s1
SMILES: C[C@@H]1[C@H]([C@@H]([C@@H](N2N1C(=O)C3=CC4=CC=CC=C4C=C3C2=O)C(=O)OC)Br)Br
InChI: InChI=1S/C19H16Br2N2O4/c1-9-14(20)15(21)16(19(26)27-2)23-18(25)13-8-11-6-4-3-5-10(11)7-12(13)17(24)22(9)23/h3-9,14-16H,1-2H3/t9-,14-,15+,16-/m1/s1
SMILES: CC1=C2C(=CC=C1)[C@@H]3C=CC[C@@H]3[C@H](N2)C4=CC(=C(C=C4)OC)[N+](=O)[O-]
InChI: InChI=1S/C20H20N2O3/c1-12-5-3-7-15-14-6-4-8-16(14)20(21-19(12)15)13-9-10-18(25-2)17(11-13)22(23)24/h3-7,9-11,14,16,20-21H,8H2,1-2H3/t14-,16-,20+/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)COC(=O)/C(=C/C2=CC=CC=C2)/NC(=O)C
InChI: InChI=1S/C21H28N2O4/c1-14-8-7-11-18(15(14)2)23-20(25)13-27-21(26)19(22-16(3)24)12-17-9-5-4-6-10-17/h4-6,9-10,12,14-15,18H,7-8,11,13H2,1-3H3,(H,22,24)(H,23,25)/b19-12-/t14-,15+,18+/m0/s1
SMILES: C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@@H](O2)N3C=CN=C3[N+](=O)[O-])OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
InChI: InChI=1S/C29H23N3O9/c33-26(19-10-4-1-5-11-19)38-18-22-23(40-27(34)20-12-6-2-7-13-20)24(41-28(35)21-14-8-3-9-15-21)25(39-22)31-17-16-30-29(31)32(36)37/h1-17,22-25H,18H2/t22-,23-,24+,25-/m1/s1
SMILES: CC1=C(C=CC(=C1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)C3=CC=C(C=C3)C#N
InChI: InChI=1S/C21H21NO7/c1-11-8-14(28-21-20(27)19(26)18(25)16(10-23)29-21)6-7-15(11)17(24)13-4-2-12(9-22)3-5-13/h2-8,16,18-21,23,25-27H,10H2,1H3/t16-,18-,19+,20-,21+/m1/s1
SMILES: C[C@@H]1CCO[C@@H](O1)[C@@H]2[C@@H](CC(=C[C@@H]2C)C)C
InChI: InChI=1S/C14H24O2/c1-9-7-10(2)13(11(3)8-9)14-15-6-5-12(4)16-14/h7,10-14H,5-6,8H2,1-4H3/t10-,11+,12+,13-,14-/m0/s1
SMILES: COC(=O)C1=CC=C(C=C1)N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]3C2=O)C45CC5
InChI: InChI=1S/C19H17NO4/c1-24-18(23)10-2-4-11(5-3-10)20-16(21)14-12-6-7-13(15(14)17(20)22)19(12)8-9-19/h2-7,12-15H,8-9H2,1H3/t12-,13+,14+,15-
SMILES: C[C@H]1CCCC[C@H]1NC(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl
InChI: InChI=1S/C16H19ClN2O5/c1-10-4-2-3-5-14(10)18-15(20)9-24-16(21)12-8-11(19(22)23)6-7-13(12)17/h6-8,10,14H,2-5,9H2,1H3,(H,18,20)/t10-,14+/m0/s1
SMILES: C1C=CC[C@H]2[C@H]1C(=O)N(C2=O)CC(=O)N3[C@@H](CSC4=CC=CC=C43)C5=CC=CC=C5
InChI: InChI=1S/C24H22N2O3S/c27-22(14-25-23(28)17-10-4-5-11-18(17)24(25)29)26-19-12-6-7-13-21(19)30-15-20(26)16-8-2-1-3-9-16/h1-9,12-13,17-18,20H,10-11,14-15H2/t17-,18-,20-/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)CSC2=NN=C(S2)SCC(=O)C3=CC=CC=C3
InChI: InChI=1S/C19H23N3O2S3/c1-13-7-5-6-10-15(13)20-17(24)12-26-19-22-21-18(27-19)25-11-16(23)14-8-3-2-4-9-14/h2-4,8-9,13,15H,5-7,10-12H2,1H3,(H,20,24)/t13-,15+/m1/s1
SMILES: C1=CC=C(C=C1)CO[C@H]2[C@H](O[C@H]([C@@H]([C@H]2OCC3=CC=CC=C3)OCC4=CC=CC=C4)SC5=CC=CC=C5)CO
InChI: InChI=1S/C33H34O5S/c34-21-29-30(35-22-25-13-5-1-6-14-25)31(36-23-26-15-7-2-8-16-26)32(37-24-27-17-9-3-10-18-27)33(38-29)39-28-19-11-4-12-20-28/h1-20,29-34H,21-24H2/t29-,30+,31+,32-,33+/m1/s1
SMILES: C[C@]12CCC3C(C1CC[C@H]2O)[C@H](CC4[C@@]3(CC[C@@H](C4)O)C)O
InChI: InChI=1S/C19H32O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-17,20-22H,3-10H2,1-2H3/t11?,12-,13?,14?,15-,16+,17?,18-,19-/m0/s1
SMILES: COC1=CC(=CC(=C1O)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3CC5=C2C(=O)C=C(C5=O)Br)C(=O)N(C4=O)C6=CC=C(C=C6)C(=O)C7=CC=CC=C7)Br
InChI: InChI=1S/C36H25Br2NO7/c1-46-28-14-19(37)13-24(34(28)43)29-21-11-12-22-30(23(21)15-25-31(29)27(40)16-26(38)33(25)42)36(45)39(35(22)44)20-9-7-18(8-10-20)32(41)17-5-3-2-4-6-17/h2-11,13-14,16,22-23,29-30,43H,12,15H2,1H3/t22-,23+,29+,30-/m0/s1
SMILES: CN(CC1=CC=CC=C1)C2=N[C@@H]([C@@H](N2)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C23H23N3/c1-26(17-18-11-5-2-6-12-18)23-24-21(19-13-7-3-8-14-19)22(25-23)20-15-9-4-10-16-20/h2-16,21-22H,17H2,1H3,(H,24,25)/t21-,22+
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=S)NNC(=O)C2=C(C3=CC=CC=C3O2)COC
InChI: InChI=1S/C20H27N3O3S/c1-12-7-6-9-16(13(12)2)21-20(27)23-22-19(24)18-15(11-25-3)14-8-4-5-10-17(14)26-18/h4-5,8,10,12-13,16H,6-7,9,11H2,1-3H3,(H,22,24)(H2,21,23,27)/t12-,13-,16+/m1/s1
SMILES: CNC1=CC(=O)N2[C@H]3[C@@H]([C@@H]([C@H](O3)CN4C2=C1N=N4)O)O
InChI: InChI=1S/C11H13N5O4/c1-12-4-2-6(17)16-10-7(4)13-14-15(10)3-5-8(18)9(19)11(16)20-5/h2,5,8-9,11-12,18-19H,3H2,1H3/t5-,8-,9-,11-/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC5(C4)OCCO5)C)C
InChI: InChI=1S/C28H48O2/c1-19(2)7-6-8-20(3)23-11-12-24-22-10-9-21-17-28(29-15-16-30-28)18-27(21,5)25(22)13-14-26(23,24)4/h19-25H,6-18H2,1-5H3/t20-,21+,22+,23-,24+,25+,26-,27+/m1/s1
SMILES: CC(C)(C)ON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OCC=C)CCCCO)CCCCO)OCC=C)SCCC5=CC=NC=C5
InChI: InChI=1S/C41H56N2O6S/c1-6-23-46-31-14-15-36-34(27-31)38-32(13-9-11-22-45)30(12-8-10-21-44)26-33-35(43-49-40(3,4)5)28-37(41(48-36,39(33)38)47-24-7-2)50-25-18-29-16-19-42-20-17-29/h6-7,14-17,19-20,26-27,30,32,37-39,44-45H,1-2,8-13,18,21-25,28H2,3-5H3/t30-,32+,37-,38+,39+,41+/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@H]([C@H](O2)CSSC3=CC=CC=C3[N+](=O)[O-])SSC4=CC=CC=C4[N+](=O)[O-]
InChI: InChI=1S/C22H20N4O7S4/c1-13-11-24(22(28)23-21(13)27)20-10-19(37-36-18-9-5-3-7-15(18)26(31)32)16(33-20)12-34-35-17-8-4-2-6-14(17)25(29)30/h2-9,11,16,19-20H,10,12H2,1H3,(H,23,27,28)/t16-,19-,20-/m1/s1
SMILES: [2H]C1(C=C2C[C@H](CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)O)CO[Si](C)(C)C(C)(C)C)O)[2H]
InChI: InChI=1S/C25H44O3Si/c1-23(2,3)29(5,6)28-16-25-14-11-18(26)15-17(25)7-8-19-20-9-10-22(27)24(20,4)13-12-21(19)25/h7,18-22,26-27H,8-16H2,1-6H3/t18-,19-,20-,21-,22-,24-,25+/m0/s1/i8D2
SMILES: C1=CC=C(C=C1)CN2C=NC3=C(C2=O)N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)COC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)OC(C8=CC=CC=C8)(C9=CC=CC=C9)C1=CC=CC=C1)OS(=O)(=O)C(F)(F)F
InChI: InChI=1S/C56H45F3N4O7S/c57-56(58,59)71(65,66)70-50-49(69-55(44-30-16-5-17-31-44,45-32-18-6-19-33-45)46-34-20-7-21-35-46)47(68-53(50)63-39-60-48-51(63)61-38-62(52(48)64)36-40-22-8-1-9-23-40)37-67-54(41-24-10-2-11-25-41,42-26-12-3-13-27-42)43-28-14-4-15-29-43/h1-35,38-39,47,49-50,53H,36-37H2/t47-,49-,50-,53-/m1/s1
SMILES: COCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)COC3=CC=CC=C3)SC1)C(=O)O
InChI: InChI=1S/C17H18N2O6S/c1-24-7-10-9-26-16-13(15(21)19(16)14(10)17(22)23)18-12(20)8-25-11-5-3-2-4-6-11/h2-6,13,16H,7-9H2,1H3,(H,18,20)(H,22,23)/t13-,16-/m1/s1
SMILES: COC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1CCC(=O)COC2=CC=CC(=C2)C(F)(F)F)O)O
InChI: InChI=1S/C24H31F3O6/c1-32-23(31)10-5-3-2-4-9-19-20(22(30)14-21(19)29)12-11-17(28)15-33-18-8-6-7-16(13-18)24(25,26)27/h2,4,6-8,13,19-22,29-30H,3,5,9-12,14-15H2,1H3/b4-2-/t19-,20-,21+,22-/m1/s1
SMILES: C1C=C2[C@@H](CC3=C([C@H]2C4=CC=CC=C4OCCO)C(=O)C=C(C3=O)Br)[C@@H]5[C@H]1C(=O)N(C5=O)C6=CC=C(C=C6)C7=NC8=CC=CC=C8O7
InChI: InChI=1S/C37H27BrN2O7/c38-26-18-28(42)33-25(34(26)43)17-24-21(31(33)22-5-1-3-7-29(22)46-16-15-41)13-14-23-32(24)37(45)40(36(23)44)20-11-9-19(10-12-20)35-39-27-6-2-4-8-30(27)47-35/h1-13,18,23-24,31-32,41H,14-17H2/t23-,24+,31+,32-/m0/s1
SMILES: C[C@]12CCC[C@@]([C@@H]1CC[C@@H]3[C@@H]2CCC(=C)[C@@H]3C=C)(C)C(=O)OC
InChI: InChI=1S/C21H32O2/c1-6-15-14(2)8-10-17-16(15)9-11-18-20(17,3)12-7-13-21(18,4)19(22)23-5/h6,15-18H,1-2,7-13H2,3-5H3/t15-,16-,17-,18+,20+,21+/m0/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)NC(=O)NC(=O)C[NH+]2CCCC2
InChI: InChI=1S/C15H27N3O2/c1-11-6-5-7-13(12(11)2)16-15(20)17-14(19)10-18-8-3-4-9-18/h11-13H,3-10H2,1-2H3,(H2,16,17,19,20)/p+1/t11-,12+,13-/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)NC(=O)CN2C(=O)N(C(=O)N(C2=O)CC=C)CC=C
InChI: InChI=1S/C19H27N5O5/c1-4-10-22-17(27)23(11-5-2)19(29)24(18(22)28)12-15(25)21-16(26)20-14-9-7-6-8-13(14)3/h4-5,13-14H,1-2,6-12H2,3H3,(H2,20,21,25,26)/t13-,14+/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC(=NC[C@@H]2C[C@]2(C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)N
InChI: InChI=1S/C22H34N4O6S/c1-14-8-10-16(11-9-14)33(29,30)26-18(23)24-13-15-12-22(15,17(27)31-20(2,3)4)25-19(28)32-21(5,6)7/h8-11,15H,12-13H2,1-7H3,(H,25,28)(H3,23,24,26)/t15-,22-/m0/s1
SMILES: C1CC[C@H]2C/C(=N/NC3=CC(=CC=C3)[N+](=O)[O-])/CC[C@@H]2C1
InChI: InChI=1S/C16H21N3O2/c20-19(21)16-7-3-6-14(11-16)17-18-15-9-8-12-4-1-2-5-13(12)10-15/h3,6-7,11-13,17H,1-2,4-5,8-10H2/b18-15+/t12-,13-/m0/s1
SMILES: CC1(O[C@H]([C@@H](O1)[C@@H](COC2=CC=CC=C2)N=[N+]=[N-])[C@@H](COC3=CC=CC=C3)N=[N+]=[N-])C
InChI: InChI=1S/C21H24N6O4/c1-21(2)30-19(17(24-26-22)13-28-15-9-5-3-6-10-15)20(31-21)18(25-27-23)14-29-16-11-7-4-8-12-16/h3-12,17-20H,13-14H2,1-2H3/t17-,18-,19+,20+/m1/s1
SMILES: C1C=C2[C@@H](CC3=C([C@H]2C4=C(C(=CC=C4)F)O)C(=O)C=C(C3=O)Br)[C@@H]5[C@H]1C(=O)N(C5=O)C6=CC=C(C=C6)I
InChI: InChI=1S/C28H18BrFINO5/c29-19-11-21(33)24-18(25(19)34)10-17-14(22(24)15-2-1-3-20(30)26(15)35)8-9-16-23(17)28(37)32(27(16)36)13-6-4-12(31)5-7-13/h1-8,11,16-17,22-23,35H,9-10H2/t16-,17+,22+,23-/m0/s1
SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SCCNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O
InChI: InChI=1S/C33H43NO10S/c35-19-25(38)31(44-32-30(42)29(41)28(40)26(20-36)43-32)27(39)24(37)18-34-16-17-45-33(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-15,24-32,34-42H,16-20H2/t24-,25+,26+,27+,28-,29-,30+,31+,32-/m0/s1
SMILES: CC1=C(C(=CC=C1)C(C)C)NC(=O)CN2CCC[C@@H]3[C@@H]2CCCC3
InChI: InChI=1S/C21H32N2O/c1-15(2)18-11-6-8-16(3)21(18)22-20(24)14-23-13-7-10-17-9-4-5-12-19(17)23/h6,8,11,15,17,19H,4-5,7,9-10,12-14H2,1-3H3,(H,22,24)/t17-,19+/m1/s1
SMILES: C1C[C@H]2C[C@@H]1[C@@H]([C@H]2C(=O)O)C(=O)N3CCN(CC3)C/C=C/C4=CC=CC=C4
InChI: InChI=1S/C22H28N2O3/c25-21(19-17-8-9-18(15-17)20(19)22(26)27)24-13-11-23(12-14-24)10-4-7-16-5-2-1-3-6-16/h1-7,17-20H,8-15H2,(H,26,27)/b7-4+/t17-,18+,19+,20+/m1/s1
SMILES: C[C@H]1[C@H]([C@H](C[C@H](O1)O[C@H]2[C@@H](O[C@H](C[C@@]2(C)[N+](=O)[O-])OC)C)O)O
InChI: InChI=1S/C14H25NO8/c1-7-12(17)9(16)5-10(21-7)23-13-8(2)22-11(20-4)6-14(13,3)15(18)19/h7-13,16-17H,5-6H2,1-4H3/t7-,8-,9-,10+,11+,12+,13-,14+/m0/s1
SMILES: CC(=O)O[C@H]1C=C[C@@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C14H18O8/c1-7(15)19-11-5-6-12(20-8(2)16)14(22-10(4)18)13(11)21-9(3)17/h5-6,11-14H,1-4H3/t11-,12-,13-,14+/m0/s1
SMILES: C[C@H]1C[C@@H]1C(=O)OCC(=O)NC2=CC=C(C=C2)N3CCCCCC3
InChI: InChI=1S/C19H26N2O3/c1-14-12-17(14)19(23)24-13-18(22)20-15-6-8-16(9-7-15)21-10-4-2-3-5-11-21/h6-9,14,17H,2-5,10-13H2,1H3,(H,20,22)/t14-,17-/m0/s1
SMILES: C[C@H]1[C@H]2CCC(=C3[C@@H]([C@@H]2OC1=O)C(=CC3=O)C)C
InChI: InChI=1S/C15H18O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,9-10,13-14H,4-5H2,1-3H3/t9-,10+,13-,14+/m0/s1
SMILES: CC(C1=NCCN1)OC2=C(C=CC=C2Cl)Cl.C=CCN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O.Cl.Cl
InChI: InChI=1S/C19H21NO4.C11H12Cl2N2O.2ClH/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11;1-7(11-14-5-6-15-11)16-10-8(12)3-2-4-9(10)13;;/h2-4,14,17,21,23H,1,5-10H2;2-4,7H,5-6H2,1H3,(H,14,15);2*1H/t14-,17+,18+,19-;;;/m1.../s1
SMILES: C[C@@H](C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[Si](C)(C)C(C)(C)C)C)C)[C@@H](COCC5=CC=CC=C5)O
InChI: InChI=1S/C36H56O3Si/c1-25(33(37)24-38-23-26-12-10-9-11-13-26)30-16-17-31-29-15-14-27-22-28(39-40(7,8)34(2,3)4)18-20-35(27,5)32(29)19-21-36(30,31)6/h9-14,16,25,28-29,31-33,37H,15,17-24H2,1-8H3/t25-,28-,29-,31-,32-,33+,35-,36+/m0/s1
SMILES: C[N@@+]1(CCC2=CC3=C(C(=C2[C@@H]1C(=O)NC(C4=CC=CC=C4)C5=CC=CC=C5)OC)OCO3)CC(=O)N
InChI: InChI=1S/C28H29N3O5/c1-31(16-22(29)32)14-13-20-15-21-26(36-17-35-21)27(34-2)23(20)25(31)28(33)30-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,15,24-25H,13-14,16-17H2,1-2H3,(H2-,29,30,32,33)/p+1/t25-,31-/m1/s1
SMILES: CC(C)[C@H]1[C@@H](C/C(=C\CCC(=C)C(=O)[C@H]1O)/CO)O
InChI: InChI=1S/C15H24O4/c1-9(2)13-12(17)7-11(8-16)6-4-5-10(3)14(18)15(13)19/h6,9,12-13,15-17,19H,3-5,7-8H2,1-2H3/b11-6+/t12-,13+,15+/m1/s1
SMILES: C1CC[C@@H]2[C@H](C1)CCCN2C(=O)COC3=CC=C(C=C3)S(=O)(=O)N4CCOCC4
InChI: InChI=1S/C21H30N2O5S/c24-21(23-11-3-5-17-4-1-2-6-20(17)23)16-28-18-7-9-19(10-8-18)29(25,26)22-12-14-27-15-13-22/h7-10,17,20H,1-6,11-16H2/t17-,20-/m1/s1
SMILES: CCC1=C(C=C2CC[C@@H]3[C@@H](C2=C1)CC[C@]4([C@H]3CCC4=C)C)OS(=O)(=O)N
InChI: InChI=1S/C21H29NO3S/c1-4-14-11-18-15(12-20(14)25-26(22,23)24)6-7-17-16(18)9-10-21(3)13(2)5-8-19(17)21/h11-12,16-17,19H,2,4-10H2,1,3H3,(H2,22,23,24)/t16-,17+,19-,21+/m0/s1
SMILES: CC1(O[C@H]([C@@H](O1)[C@H]([C@@](CO)(C(=O)OC)O)O)COCC2=CC=CC=C2)C
InChI: InChI=1S/C18H26O8/c1-17(2)25-13(10-24-9-12-7-5-4-6-8-12)14(26-17)15(20)18(22,11-19)16(21)23-3/h4-8,13-15,19-20,22H,9-11H2,1-3H3/t13-,14+,15+,18-/m0/s1
SMILES: COC1=CC(=CC2=C1O[C@H]3[C@@H]2C(=C[C@H]([C@@H]3O)N(C4CCCCCC4)C(=O)C5CCOC5)C(=O)NCCO)C=O
InChI: InChI=1S/C29H38N2O8/c1-37-23-13-17(15-33)12-20-24-21(28(35)30-9-10-32)14-22(25(34)27(24)39-26(20)23)31(19-6-4-2-3-5-7-19)29(36)18-8-11-38-16-18/h12-15,18-19,22,24-25,27,32,34H,2-11,16H2,1H3,(H,30,35)/t18?,22-,24+,25+,27+/m1/s1
SMILES: C[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC)OS(=O)(=O)O)OS(=O)(=O)O)OC(=O)C2=CC=CC=C2.[Na+]
InChI: InChI=1S/C14H18O12S2.Na/c1-8-10(24-13(15)9-6-4-3-5-7-9)11(25-27(16,17)18)12(14(22-2)23-8)26-28(19,20)21;/h3-8,10-12,14H,1-2H3,(H,16,17,18)(H,19,20,21);/q;+1/t8-,10+,11-,12+,14+;/m0./s1
SMILES: CCC(=O)[C@H](C)[C@H](C#CC1=CC=CC=C1)OC[C@H]2CC[C@H]3C[C@@H]2C3(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co].[Co]
InChI: InChI=1S/C24H32O2.6CO.2Co/c1-5-22(25)17(2)23(14-11-18-9-7-6-8-10-18)26-16-19-12-13-20-15-21(19)24(20,3)4;6*1-2;;/h6-10,17,19-21,23H,5,12-13,15-16H2,1-4H3;;;;;;;;/t17-,19+,20-,21-,23-;;;;;;;;/m0......../s1
SMILES: CC(=O)O[C@@H]1CC[C@]23[C@@H]4CC5[C@@H]4[C@](C[C@H]([C@@H]5OC(=O)C)OC)([C@@H]6C2N=C[C@]1([C@H]3[C@H]6OC)COC)OC(=O)C
InChI: InChI=1S/C28H39NO9/c1-13(30)36-19-7-8-27-17-9-16-20(17)28(38-15(3)32,10-18(34-5)22(16)37-14(2)31)21-23(35-6)24(27)26(19,12-33-4)11-29-25(21)27/h11,16-25H,7-10,12H2,1-6H3/t16?,17-,18-,19-,20+,21+,22-,23+,24-,25?,26+,27-,28-/m1/s1
SMILES: C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C(=O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN6C5=NC=C6)O)O
InChI: InChI=1S/C26H23N5O12P2/c32-20(15-4-2-1-3-5-15)16-6-8-17(9-7-16)26(35)42-45(38,39)43-44(36,37)40-12-18-21(33)22(34)25(41-18)31-14-28-19-23-27-10-11-30(23)13-29-24(19)31/h1-11,13-14,18,21-22,25,33-34H,12H2,(H,36,37)(H,38,39)/t18-,21-,22-,25-/m1/s1
SMILES: C1C[NH2+][C@H](C2=CC=CC=C21)C3=C([C@@H]([C@H](CC3=O)C4=CC=C(C=C4)Cl)N5C=NC=N5)O
InChI: InChI=1S/C23H21ClN4O2/c24-16-7-5-15(6-8-16)18-11-19(29)20(23(30)22(18)28-13-25-12-27-28)21-17-4-2-1-3-14(17)9-10-26-21/h1-8,12-13,18,21-22,26,30H,9-11H2/p+1/t18-,21-,22-/m1/s1
SMILES: C[C@@H](C(=O)NC)NC(=O)[C@@H]1CCCCNC(=O)OCCC[C@@H]([C@H](C(=O)N1)CC(C)C)C(=O)NO
InChI: InChI=1S/C22H39N5O7/c1-13(2)12-16-15(20(30)27-33)8-7-11-34-22(32)24-10-6-5-9-17(26-19(16)29)21(31)25-14(3)18(28)23-4/h13-17,33H,5-12H2,1-4H3,(H,23,28)(H,24,32)(H,25,31)(H,26,29)(H,27,30)/t14-,15-,16+,17-/m0/s1
SMILES: CCOCCCN([C@@H]1CC(=C[C@@H]([C@H]1O)OC2=C(C=C(C=C2I)C=O)OC)C(=O)NCCO)C(=O)CC(C)C
InChI: InChI=1S/C27H39IN2O8/c1-5-37-10-6-8-30(24(33)11-17(2)3)21-14-19(27(35)29-7-9-31)15-22(25(21)34)38-26-20(28)12-18(16-32)13-23(26)36-4/h12-13,15-17,21-22,25,31,34H,5-11,14H2,1-4H3,(H,29,35)/t21-,22+,25+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)N[C@@H]2C[C@@H]3CC[C@H]2C3)C4=CC=CC=C4C
InChI: InChI=1S/C23H28N2O3S/c1-16-7-11-20(12-8-16)29(27,28)25(22-6-4-3-5-17(22)2)15-23(26)24-21-14-18-9-10-19(21)13-18/h3-8,11-12,18-19,21H,9-10,13-15H2,1-2H3,(H,24,26)/t18-,19+,21-/m1/s1
SMILES: C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]3[C@@](CC=CCN3C2(C)C)(C4=CC=CC=C4)O
InChI: InChI=1S/C22H31NO2/c1-16-11-12-18-19(15-16)25-20-22(24,17-9-5-4-6-10-17)13-7-8-14-23(20)21(18,2)3/h4-10,16,18-20,24H,11-15H2,1-3H3/t16-,18-,19-,20+,22-/m1/s1
SMILES: C1CC[C@H]2[C@H](C1)C(=O)N(C2=O)CCC(=O)OCC3=CC=C(C=C3)C#N
InChI: InChI=1S/C19H20N2O4/c20-11-13-5-7-14(8-6-13)12-25-17(22)9-10-21-18(23)15-3-1-2-4-16(15)19(21)24/h5-8,15-16H,1-4,9-10,12H2/t15-,16-/m0/s1
SMILES: CC1=CC(=C(C=C1)C)C(=O)COC(=O)CCN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@@H]([C@@H]4Br)Br
InChI: InChI=1S/C22H23Br2NO5/c1-10-3-4-11(2)12(7-10)15(26)9-30-16(27)5-6-25-21(28)17-13-8-14(18(17)22(25)29)20(24)19(13)23/h3-4,7,13-14,17-20H,5-6,8-9H2,1-2H3/t13-,14+,17-,18+,19-,20+
SMILES: C1C=C[C@@H]2[C@@H]1[C@H](NC3=C2C=C(C=C3)C(=O)O)C4=CC(=CC=C4)[N+](=O)[O-]
InChI: InChI=1S/C19H16N2O4/c22-19(23)12-7-8-17-16(10-12)14-5-2-6-15(14)18(20-17)11-3-1-4-13(9-11)21(24)25/h1-5,7-10,14-15,18,20H,6H2,(H,22,23)/t14-,15-,18-/m1/s1
SMILES: C[C@]12CCC3[C@H]([C@@H]1C[C@H](C2=O)O)CCC4=CC(=O)CC[C@]34C
InChI: InChI=1S/C19H26O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h9,13-16,21H,3-8,10H2,1-2H3/t13-,14?,15+,16-,18+,19+/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC5=C(C[C@]34C)C=C6C(=NC(=O)N(C6=O)C)N5C
InChI: InChI=1S/C26H33N3O3/c1-25-10-9-19-16(18(25)7-8-21(25)30)6-5-15-12-20-14(13-26(15,19)2)11-17-22(28(20)3)27-24(32)29(4)23(17)31/h11-12,16,18-19,21,30H,5-10,13H2,1-4H3/t16-,18-,19-,21-,25-,26-/m0/s1
SMILES: CC1=NN=C(S1)SC[C@@H]2[C@H]([C@@H](OC(O2)C3=CC(=CC=C3)C(=O)NC4=CC=CC(=C4)C(=O)C)C5=CC=C(C=C5)CO)C6=CC=CC=C6
InChI: InChI=1S/C36H33N3O5S2/c1-22(41)27-10-7-13-30(19-27)37-34(42)28-11-6-12-29(18-28)35-43-31(21-45-36-39-38-23(2)46-36)32(25-8-4-3-5-9-25)33(44-35)26-16-14-24(20-40)15-17-26/h3-19,31-33,35,40H,20-21H2,1-2H3,(H,37,42)/t31-,32-,33+,35?/m1/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H](C[C@@H](O1)N2C=NC3=C2N=C(N=C3OCCC4=CC=C(C=C4)[N+](=O)[O-])N[C@H](CO)C5=CC=CC=C5)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C38H56N6O7Si2/c1-37(2,3)52(7,8)49-24-31-30(51-53(9,10)38(4,5)6)22-32(50-31)43-25-39-33-34(43)41-36(40-29(23-45)27-14-12-11-13-15-27)42-35(33)48-21-20-26-16-18-28(19-17-26)44(46)47/h11-19,25,29-32,45H,20-24H2,1-10H3,(H,40,41,42)/t29-,30+,31-,32-/m1/s1
SMILES: C1C=CC[C@@H]([C@@H]1C(=O)NCCC2=CC3=C(C=C2)OCO3)C(=O)[O-]
InChI: InChI=1S/C17H19NO5/c19-16(12-3-1-2-4-13(12)17(20)21)18-8-7-11-5-6-14-15(9-11)23-10-22-14/h1-2,5-6,9,12-13H,3-4,7-8,10H2,(H,18,19)(H,20,21)/p-1/t12-,13+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O/C=C/C=C)OCC2=CC=CC=C2)OC(=O)C)OC(=O)C
InChI: InChI=1S/C23H28O9/c1-5-6-12-27-23-22(29-13-18-10-8-7-9-11-18)21(31-17(4)26)20(30-16(3)25)19(32-23)14-28-15(2)24/h5-12,19-23H,1,13-14H2,2-4H3/b12-6+/t19-,20-,21+,22-,23-/m1/s1
SMILES: CCC1=C(C2=CC3=C(C(=C(N3)C=C4[C@H]([C@@H](C(=N4)C(=C5C(=C(C(=N5)C=C1N2)C)C(=O)O)CC(=O)N[C@@H](CC(=O)O)C(=O)O)CCC(=O)O)C)C)C=C)C
InChI: InChI=1S/C38H41N5O9/c1-7-20-16(3)24-12-26-18(5)22(9-10-32(45)46)35(42-26)23(11-31(44)41-30(37(49)50)15-33(47)48)36-34(38(51)52)19(6)27(43-36)14-29-21(8-2)17(4)25(40-29)13-28(20)39-24/h7,12-14,18,22,30,39-40H,1,8-11,15H2,2-6H3,(H,41,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)/t18-,22-,30-/m0/s1
SMILES: C[N+]1=CC2=C3C(=C(C=C2N)OC)O[C@@H]4[C@@]3(CC1)C=C[C@H](C4)O
InChI: InChI=1S/C17H20N2O3/c1-19-6-5-17-4-3-10(20)7-14(17)22-16-13(21-2)8-12(18)11(9-19)15(16)17/h3-4,8-10,14,18,20H,5-7H2,1-2H3/p+1/t10-,14+,17+/m1/s1
SMILES: C[C@H](CO)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3([C@H](C[C@@H](C4)OC(=O)C)OC(=O)C)C)C
InChI: InChI=1S/C26H38O5/c1-15(14-27)21-8-9-22-20-7-6-18-12-19(30-16(2)28)13-24(31-17(3)29)26(18,5)23(20)10-11-25(21,22)4/h6,8,15,19-20,22-24,27H,7,9-14H2,1-5H3/t15-,19-,20+,22+,23+,24+,25-,26+/m1/s1
SMILES: C[C@@H]1C(=O)OC2[C@]1(C34C(=O)OC5C3([C@H]2O)C6([C@@H]([C@@H]5OC(=O)CC7=CC=CC=C7)C(C)(C)C)[C@@H](C(=O)OC6O4)O)O
InChI: InChI=1S/C28H30O12/c1-11-20(32)37-19-16(30)26-18-14(36-13(29)10-12-8-6-5-7-9-12)15(24(2,3)4)25(26)17(31)21(33)39-23(25)40-28(26,22(34)38-18)27(11,19)35/h5-9,11,14-19,23,30-31,35H,10H2,1-4H3/t11-,14+,15+,16+,17-,18?,19?,23?,25?,26?,27-,28?/m1/s1
SMILES: C[C@@]12CC[C@@H]3[C@@]([C@]1(CC3(C)C)O)([C@H](CC2)O)C
InChI: InChI=1S/C15H26O2/c1-12(2)9-15(17)13(3)7-5-10(12)14(15,4)11(16)6-8-13/h10-11,16-17H,5-9H2,1-4H3/t10-,11-,13-,14+,15+/m0/s1
SMILES: CC(C)CC(C(=O)C1=NN=C(O1)SCCCN2CCCC2)NC(=O)[C@@H]3CCCC[C@@H]3NC(=O)C4=CC=CC=C4
InChI: InChI=1S/C29H41N5O4S/c1-20(2)19-24(25(35)28-32-33-29(38-28)39-18-10-17-34-15-8-9-16-34)31-27(37)22-13-6-7-14-23(22)30-26(36)21-11-4-3-5-12-21/h3-5,11-12,20,22-24H,6-10,13-19H2,1-2H3,(H,30,36)(H,31,37)/t22-,23+,24?/m1/s1
SMILES: CCCCC[C@@H]1[C@H](N([C@@H](CC1=NO)C2=CC=CC=C2)C)C3=CC=CC=C3
InChI: InChI=1S/C23H30N2O/c1-3-4-7-16-20-21(24-26)17-22(18-12-8-5-9-13-18)25(2)23(20)19-14-10-6-11-15-19/h5-6,8-15,20,22-23,26H,3-4,7,16-17H2,1-2H3/t20-,22-,23+/m0/s1
SMILES: CC1=C(NC(=C1C(=O)C)C)C(=O)[C@@H](C)OC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C22H26N2O6/c1-11-18(13(3)25)12(2)23-19(11)20(27)14(4)30-17(26)9-10-24-21(28)15-7-5-6-8-16(15)22(24)29/h5-6,14-16,23H,7-10H2,1-4H3/t14-,15+,16+/m1/s1
SMILES: COC1=CC=CC=C1/C=C/C(=O)N2C[C@H]3[C@@]4(CC[C@H]([C@]3(C2)C(=O)O)C5=C4C=CS5)C6=CC=C(C=C6)C(F)(F)F
InChI: InChI=1S/C30H26F3NO4S/c1-38-23-5-3-2-4-18(23)6-11-25(35)34-16-24-28(19-7-9-20(10-8-19)30(31,32)33)14-12-21(26-22(28)13-15-39-26)29(24,17-34)27(36)37/h2-11,13,15,21,24H,12,14,16-17H2,1H3,(H,36,37)/b11-6+/t21-,24-,28-,29-/m0/s1
SMILES: CS(=O)(=O)C1=NC=CN1C2=CC=C(C=C2)NC(=O)[C@@H]3C[C@@H]3C4=CC(=CC=C4)C(=N)N
InChI: InChI=1S/C21H21N5O3S/c1-30(28,29)21-24-9-10-26(21)16-7-5-15(6-8-16)25-20(27)18-12-17(18)13-3-2-4-14(11-13)19(22)23/h2-11,17-18H,12H2,1H3,(H3,22,23)(H,25,27)/t17-,18-/m1/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)NC(=S)NNC(=O)C2=CC3=CC=CC=C3C=C2
InChI: InChI=1S/C20H25N3OS/c1-13-6-5-9-18(14(13)2)21-20(25)23-22-19(24)17-11-10-15-7-3-4-8-16(15)12-17/h3-4,7-8,10-14,18H,5-6,9H2,1-2H3,(H,22,24)(H2,21,23,25)/t13-,14+,18-/m0/s1
SMILES: CCOC1=C(C=CC(=C1)[C@H]2[C@@H](C(=C)NC(=O)N2)C(=O)OC/C=C/C)O
InChI: InChI=1S/C18H22N2O5/c1-4-6-9-25-17(22)15-11(3)19-18(23)20-16(15)12-7-8-13(21)14(10-12)24-5-2/h4,6-8,10,15-16,21H,3,5,9H2,1-2H3,(H2,19,20,23)/b6-4+/t15-,16+/m1/s1
SMILES: C/C/1=C\[C@@H]2[C@@H](C2(C)C)CC[C@@]3([C@H](O3)[C@H]4[C@H]([C@H](C[C@@]4(C1=O)OC(=O)/C=C/C5=CC=CC=C5)CO)O)C
InChI: InChI=1S/C29H36O6/c1-17-14-21-20(27(21,2)3)12-13-28(4)26(35-28)23-24(32)19(16-30)15-29(23,25(17)33)34-22(31)11-10-18-8-6-5-7-9-18/h5-11,14,19-21,23-24,26,30,32H,12-13,15-16H2,1-4H3/b11-10+,17-14+/t19-,20+,21-,23-,24+,26-,28-,29-/m1/s1
SMILES: C[C@@]1(CC(=O)[C@]23[C@]4([C@H](CCC([C@@H]4[C@@H]([C@@H]([C@]2(O1)C)O)OC(=O)NCCOC(C5=CC=CC=C5)(C6=CC=C(C=C6)OC)C7=CC=C(C=C7)OC)(C)C)OC(O3)N(C)C)C)C=C
InChI: InChI=1S/C47H60N2O10/c1-11-43(4)29-35(50)47-44(5)36(56-41(58-47)49(7)8)25-26-42(2,3)38(44)37(39(51)45(47,6)59-43)57-40(52)48-27-28-55-46(30-15-13-12-14-16-30,31-17-21-33(53-9)22-18-31)32-19-23-34(54-10)24-20-32/h11-24,36-39,41,51H,1,25-29H2,2-10H3,(H,48,52)/t36-,37-,38-,39-,41?,43-,44-,45+,47-/m0/s1
SMILES: C[C@H]1[C@@H]([C@H]2CO[C@@H](N2C1=O)C3=CC=C(C=C3)OC)[C@]45CO[C@@H](N4C(=O)C(=C5)C)C6=CC=C(C=C6)OC
InChI: InChI=1S/C28H30N2O6/c1-16-13-28(15-36-27(30(28)24(16)31)19-7-11-21(34-4)12-8-19)23-17(2)25(32)29-22(23)14-35-26(29)18-5-9-20(33-3)10-6-18/h5-13,17,22-23,26-27H,14-15H2,1-4H3/t17-,22+,23-,26+,27+,28-/m0/s1
SMILES: CC(C)[NH+]1CC=C2[C@@H](C1)[C@H](C(C(=N)C2C#N)(C#N)C#N)C3=C(C=CC(=C3)OC)OC
InChI: InChI=1S/C23H25N5O2/c1-14(2)28-8-7-16-18(10-24)22(27)23(12-25,13-26)21(19(16)11-28)17-9-15(29-3)5-6-20(17)30-4/h5-7,9,14,18-19,21,27H,8,11H2,1-4H3/p+1/t18?,19-,21-/m1/s1
SMILES: C1=CN=C(N=C1)NC(=O)[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)O)O3
InChI: InChI=1S/C12H11N3O4/c16-10(15-12-13-4-1-5-14-12)8-6-2-3-7(19-6)9(8)11(17)18/h1-9H,(H,17,18)(H,13,14,15,16)/t6-,7-,8-,9-/m0/s1
SMILES: C1[C@H](O[C@H]([C@H]1[Se]C2=CC=CC=C2)COCC3=CC=CC=C3)CO
InChI: InChI=1S/C19H22O3Se/c20-12-16-11-19(23-17-9-5-2-6-10-17)18(22-16)14-21-13-15-7-3-1-4-8-15/h1-10,16,18-20H,11-14H2/t16-,18-,19-/m0/s1
SMILES: CCN1C(=CC(=N1)CC2=CC=C(C=C2)OC3=CC=CC=C3)C4CCN(CC4)C[C@H]5CN(C[C@@H]5C6=CC(=CC=C6)F)[C@H](C(C)C)C(=O)O
InChI: InChI=1S/C39H47FN4O3/c1-4-44-37(23-33(41-44)21-28-13-15-35(16-14-28)47-34-11-6-5-7-12-34)29-17-19-42(20-18-29)24-31-25-43(38(27(2)3)39(45)46)26-36(31)30-9-8-10-32(40)22-30/h5-16,22-23,27,29,31,36,38H,4,17-21,24-26H2,1-3H3,(H,45,46)/t31-,36+,38+/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)C2=CC=C(C=C2)C(F)(F)F
InChI: InChI=1S/C18H22F3NO3/c1-11-5-3-4-6-15(11)22-16(23)12(2)25-17(24)13-7-9-14(10-8-13)18(19,20)21/h7-12,15H,3-6H2,1-2H3,(H,22,23)/t11-,12-,15+/m1/s1
SMILES: CC[C@@H]1[C@@]2(C([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@@H](C(=O)[C@](C(=O)O1)(C)F)C)O[C@H]3[C@H]([C@H](C[C@H](O3)C)NCC=C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C(=NC5=CC=CC=C54)C)C
InChI: InChI=1S/C44H65FN4O10/c1-12-20-46-31-23-26(4)56-39(35(31)51)58-38-28(6)37(52)43(9,45)40(53)57-33(13-2)44(10)36(27(5)34(50)25(3)24-42(38,8)55-11)49(41(54)59-44)22-17-16-21-48-29(7)47-30-18-14-15-19-32(30)48/h12,14-15,18-19,25-28,31,33,35-36,38-39,46,51H,1,13,16-17,20-24H2,2-11H3/t25-,26-,27+,28-,31+,33-,35+,36?,38-,39+,42-,43+,44-/m1/s1