EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CCCN1CC[C@]23[C@@H]4C5=C(C[C@]2([C@H]1CC6=C3C(=C(C=C6)O)O4)O)C7=CC=CC=C7N5
InChI: InChI=1S/C25H26N2O3/c1-2-10-27-11-9-24-20-14-7-8-18(28)22(20)30-23(24)21-16(13-25(24,29)19(27)12-14)15-5-3-4-6-17(15)26-21/h3-8,19,23,26,28-29H,2,9-13H2,1H3/t19-,23+,24+,25-/m1/s1
SMILES: CC1=C(C=C(C=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@H]5C(=O)N(C(=O)[C@]5([C@H]4C6=C(C=C(C=C6OC)O)OC)C7=CC=C(C=C7)Cl)NC8=CC=C(C=C8)F)Cl
InChI: InChI=1S/C41H34Cl2FN3O7/c1-20-4-13-25(16-31(20)43)46-37(49)28-15-14-27-29(34(28)39(46)51)19-30-38(50)47(45-24-11-9-23(44)10-12-24)40(52)41(30,21-5-7-22(42)8-6-21)36(27)35-32(53-2)17-26(48)18-33(35)54-3/h4-14,16-18,28-30,34,36,45,48H,15,19H2,1-3H3/t28-,29+,30-,34-,36+,41+/m0/s1
SMILES: CCC(CC1=CC=CC=C1)C(=O)O[C@H]2[C@@]3(CC[C@@H](C3(C)C)C24O[C@@H]([C@@H](O4)C)C)C
InChI: InChI=1S/C25H36O4/c1-7-19(15-18-11-9-8-10-12-18)21(26)27-22-24(6)14-13-20(23(24,4)5)25(22)28-16(2)17(3)29-25/h8-12,16-17,19-20,22H,7,13-15H2,1-6H3/t16-,17+,19?,20-,22-,24-,25?/m0/s1
SMILES: C1C2CC3CC1CC(C2)(C3)[C@@H]4[C@H](C(=O)N4)N=[N+]=[N-]
InChI: InChI=1S/C13H18N4O/c14-17-16-10-11(15-12(10)18)13-4-7-1-8(5-13)3-9(2-7)6-13/h7-11H,1-6H2,(H,15,18)/t7?,8?,9?,10-,11+,13?/m1/s1
SMILES: COC1=C(C=CC(=C1)C=C[C@H]2C(=CC[C@@]3([C@]2(C(=O)N(C3=O)CBr)Cl)Cl)C=C)O
InChI: InChI=1S/C20H18BrCl2NO4/c1-3-13-8-9-19(22)17(26)24(11-21)18(27)20(19,23)14(13)6-4-12-5-7-15(25)16(10-12)28-2/h3-8,10,14,25H,1,9,11H2,2H3/t14-,19+,20-/m0/s1
SMILES: CCCCCCCCCCCCOC[C@]12[C@H]([C@@H]([C@@H](O1)CN3CCOCC3)OC(=O)NC4=CC=C(C=C4)OC)OC(O2)(C)C
InChI: InChI=1S/C33H54N2O8/c1-5-6-7-8-9-10-11-12-13-14-21-39-25-33-30(42-32(2,3)43-33)29(28(41-33)24-35-19-22-38-23-20-35)40-31(36)34-26-15-17-27(37-4)18-16-26/h15-18,28-30H,5-14,19-25H2,1-4H3,(H,34,36)/t28-,29+,30-,33-/m0/s1
SMILES: CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)N3C(=O)[C@@H]4CC=CC[C@@H]4C3=O
InChI: InChI=1S/C19H18N4O4S/c1-12-10-11-20-19(21-12)22-28(26,27)14-8-6-13(7-9-14)23-17(24)15-4-2-3-5-16(15)18(23)25/h2-3,6-11,15-16H,4-5H2,1H3,(H,20,21,22)/t15-,16+
SMILES: CCCCCCCCCCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C24H40O10/c1-6-7-8-9-10-11-12-13-14-29-24-23(33-19(5)28)22(32-18(4)27)21(31-17(3)26)20(34-24)15-30-16(2)25/h20-24H,6-15H2,1-5H3/t20-,21-,22+,23-,24+/m1/s1
SMILES: C[C@@H]1CC[C@H]2[C@@H]([C@@]3([C@@]1(C=CC3=O)O)C)OC(=O)C2=C
InChI: InChI=1S/C15H18O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-8,10,12,18H,2,4-5H2,1,3H3/t8-,10-,12+,14-,15+/m1/s1
SMILES: CC1=C(C(=CC(=C1Cl)OC)O)C(=O)O[C@@H]2C[C@]3([C@@]2(C(=C[C@]4([C@@H]3[C@H](C(C4)(C)C)O)O)CO)O)C
InChI: InChI=1S/C24H31ClO8/c1-11-16(13(27)6-14(32-5)17(11)25)20(29)33-15-8-22(4)18-19(28)21(2,3)10-23(18,30)7-12(9-26)24(15,22)31/h6-7,15,18-19,26-28,30-31H,8-10H2,1-5H3/t15-,18-,19-,22-,23+,24+/m1/s1
SMILES: CCOC(=O)C[C@H]1C[C@@H]([C@H](O1)CI)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C15H29IO4Si/c1-7-18-14(17)9-11-8-12(13(10-16)19-11)20-21(5,6)15(2,3)4/h11-13H,7-10H2,1-6H3/t11-,12+,13-/m1/s1
SMILES: C[C@@H](C1=CC=CC=C1)N(C)C2=[N+]([C@H]([C@@H](N2C)C3=CC=CC=C3)C4=CC=CC=C4)C
InChI: InChI=1S/C26H30N3/c1-20(21-14-8-5-9-15-21)27(2)26-28(3)24(22-16-10-6-11-17-22)25(29(26)4)23-18-12-7-13-19-23/h5-20,24-25H,1-4H3/q+1/t20-,24-,25-/m0/s1
SMILES: CCSC(=O)[C@H]1[C@@](O[C@@]([C@](O1)(C)OC)(C)OC)(CC(=C)C)C(=O)SCC
InChI: InChI=1S/C18H30O6S2/c1-9-25-14(19)13-18(11-12(3)4,15(20)26-10-2)24-17(6,22-8)16(5,21-7)23-13/h13H,3,9-11H2,1-2,4-8H3/t13-,16+,17+,18-/m0/s1
SMILES: CON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OC5=CC=C(C=C5)SC)CCCCO)CCCCO)OCC=C)N(CC6=CC=CC7=CC=CC=C76)C(=O)OCCOCC8=CC=CC=C8
InChI: InChI=1S/C56H64N2O9S/c1-4-31-65-56-52(58(37-42-20-14-19-40-17-8-9-21-46(40)42)55(61)64-33-32-63-38-39-15-6-5-7-16-39)36-50(57-62-2)48-34-41(18-10-12-29-59)47(22-11-13-30-60)53(54(48)56)49-35-44(25-28-51(49)67-56)66-43-23-26-45(68-3)27-24-43/h4-9,14-17,19-21,23-28,34-35,41,47,52-54,59-60H,1,10-13,18,22,29-33,36-38H2,2-3H3/t41-,47+,52-,53+,54+,56+/m0/s1
SMILES: CC1(O[C@@H]2[C@H](O[C@@H]3[C@@H]([C@@H]2O1)OC(O3)(C)C)CNC(=O)C4=CC=C(O4)[N+](=O)[O-])C
InChI: InChI=1S/C17H22N2O9/c1-16(2)25-11-9(7-18-14(20)8-5-6-10(23-8)19(21)22)24-15-13(12(11)26-16)27-17(3,4)28-15/h5-6,9,11-13,15H,7H2,1-4H3,(H,18,20)/t9-,11-,12-,13-,15+/m1/s1
SMILES: CC[C@@H]1C2(C([C@H](C(=O)[C@@H](C[C@]3([C@@H](C[C@H]([C@H](C(=O)O1)C)OCC(=C)CO3)OC4[C@@H]([C@H](C[C@H](O4)C)N(C)C)OC(=O)C)C)C)C)N(C(=O)O2)CCCCN5N=C(N=N5)C6=CN=CC=C6)C
InChI: InChI=1S/C45H67N7O11/c1-12-35-45(9)39(51(43(56)63-45)18-13-14-19-52-48-40(47-49-52)32-16-15-17-46-23-32)30(6)37(54)27(3)22-44(8)36(21-34(29(5)41(55)61-35)57-24-26(2)25-58-44)62-42-38(60-31(7)53)33(50(10)11)20-28(4)59-42/h15-17,23,27-30,33-36,38-39,42H,2,12-14,18-22,24-25H2,1,3-11H3/t27-,28-,29-,30+,33+,34-,35-,36-,38-,39?,42?,44+,45?/m1/s1
SMILES: CC(C)[Si](C(C)C)(C(C)C)O[C@@H]1CCN([C@H]1CS(=O)(=O)C2=CC=CC=C2)CCC(=O)OC
InChI: InChI=1S/C24H41NO5SSi/c1-18(2)32(19(3)4,20(5)6)30-23-13-15-25(16-14-24(26)29-7)22(23)17-31(27,28)21-11-9-8-10-12-21/h8-12,18-20,22-23H,13-17H2,1-7H3/t22-,23+/m0/s1
SMILES: CC(=C)[C@H]1CC[C@]2(CC[C@H]([C@@]([C@@H]2C1)(C)O)OS(=O)(=O)C)C
InChI: InChI=1S/C16H28O4S/c1-11(2)12-6-8-15(3)9-7-14(20-21(5,18)19)16(4,17)13(15)10-12/h12-14,17H,1,6-10H2,2-5H3/t12-,13+,14+,15-,16-/m0/s1
SMILES: C1=CC=C(C=C1)[C@H]2C3=CC=CC=C3[C@@]2(C4=CC=CC=C4)O
InChI: InChI=1S/C20H16O/c21-20(16-11-5-2-6-12-16)18-14-8-7-13-17(18)19(20)15-9-3-1-4-10-15/h1-14,19,21H/t19-,20+/m0/s1
SMILES: C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N
InChI: InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11+,13+,14+,15+,16+,20+,21+/m0/s1
SMILES: C1CO[C@@H]([C@H]([C@@H]1OCC2=CC=CC=C2)OCC3=CC=CC=C3)C4=C[C@H]([C@@H]([C@H](O4)COCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7
InChI: InChI=1S/C46H48O7/c1-6-16-35(17-7-1)29-47-34-43-44(51-32-38-22-12-4-13-23-38)41(50-31-37-20-10-3-11-21-37)28-42(53-43)46-45(52-33-39-24-14-5-15-25-39)40(26-27-48-46)49-30-36-18-8-2-9-19-36/h1-25,28,40-41,43-46H,26-27,29-34H2/t40-,41-,43-,44+,45+,46-/m1/s1
SMILES: B1(OC[C@@H]([C@H](O1)COCC2=CC=CC=C2)N=[N+]=[N-])C3=CC=CC=C3
InChI: InChI=1S/C17H18BN3O3/c19-21-20-16-12-23-18(15-9-5-2-6-10-15)24-17(16)13-22-11-14-7-3-1-4-8-14/h1-10,16-17H,11-13H2/t16-,17+/m0/s1
SMILES: CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@]([C@@H]([C@H](C(=O)CC(=O)O1)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)NC(=O)O2)C
InChI: InChI=1S/C30H50N2O10/c1-11-21-30(7)25(31-28(37)42-30)18(5)23(35)15(2)14-29(6,38-10)26(17(4)20(33)13-22(34)40-21)41-27-24(36)19(32(8)9)12-16(3)39-27/h15-19,21,24-27,36H,11-14H2,1-10H3,(H,31,37)/t15-,16-,17+,18+,19+,21-,24-,25-,26-,27+,29+,30-/m1/s1
SMILES: C[C@H]1[C@@H](CCC2=CC(=O)C(=C(C)C)C[C@]12C)OC(=O)/C=C\[S@@](=O)C
InChI: InChI=1S/C19H26O4S/c1-12(2)15-11-19(4)13(3)17(7-6-14(19)10-16(15)20)23-18(21)8-9-24(5)22/h8-10,13,17H,6-7,11H2,1-5H3/b9-8-/t13-,17+,19+,24-/m0/s1
SMILES: CC(C)C1CCC(=C)[C@@H]2[C@H]1[C@H]3[C@]4(CC[C@@H]([C@](O4)(C[C@@H]2O3)C)O)C
InChI: InChI=1S/C20H32O3/c1-11(2)13-7-6-12(3)16-14-10-20(5)15(21)8-9-19(4,23-20)18(22-14)17(13)16/h11,13-18,21H,3,6-10H2,1-2,4-5H3/t13?,14-,15-,16-,17-,18-,19+,20+/m0/s1
SMILES: C1=CC=C(C=C1)CC(=O)NC[C@@H]2[C@@H]([C@H]2C(=O)O)C(C(=O)O)N
InChI: InChI=1S/C15H18N2O5/c16-13(15(21)22)11-9(12(11)14(19)20)7-17-10(18)6-8-4-2-1-3-5-8/h1-5,9,11-13H,6-7,16H2,(H,17,18)(H,19,20)(H,21,22)/t9-,11+,12+,13?/m1/s1
SMILES: CC(=C)C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C18H26O9/c1-9(2)7-14-16(24-11(4)20)18(26-13(6)22)17(25-12(5)21)15(27-14)8-23-10(3)19/h14-18H,1,7-8H2,2-6H3/t14-,15+,16-,17-,18+/m0/s1
SMILES: CCN(C)[C@@H]1[C@H]([C@H]2[C@@H](CO[C@H](O2)C3=CC=CC=C3)O[C@@H]1OCC4=CC=CC=C4)O
InChI: InChI=1S/C23H29NO5/c1-3-24(2)19-20(25)21-18(15-27-22(29-21)17-12-8-5-9-13-17)28-23(19)26-14-16-10-6-4-7-11-16/h4-13,18-23,25H,3,14-15H2,1-2H3/t18-,19-,20-,21-,22-,23+/m1/s1
SMILES: C[C@@H]1CCC=C2[C@]1([C@@H]([C@H]3[C@H](C2)OC(=O)[C@H]3C[NH+]4CCN(CC4)C5=CC=CC(=C5)C)O)C
InChI: InChI=1S/C26H36N2O3/c1-17-6-4-9-20(14-17)28-12-10-27(11-13-28)16-21-23-22(31-25(21)30)15-19-8-5-7-18(2)26(19,3)24(23)29/h4,6,8-9,14,18,21-24,29H,5,7,10-13,15-16H2,1-3H3/p+1/t18-,21+,22+,23-,24-,26+/m1/s1
SMILES: C[C@@H]1CC2=CCCC([C@@H]2C[C@@H]1/C=N\NC3=NC4=C(C5=CC=CC=C5N4C)N=N3)(C)C
InChI: InChI=1S/C24H30N6/c1-15-12-16-8-7-11-24(2,3)19(16)13-17(15)14-25-28-23-26-22-21(27-29-23)18-9-5-6-10-20(18)30(22)4/h5-6,8-10,14-15,17,19H,7,11-13H2,1-4H3,(H,26,28,29)/b25-14-/t15-,17-,19-/m1/s1
SMILES: CC[C@H](C)NC(=O)COC(=O)CN1C(=O)[C@@]2(CCCC[C@@H]2C)NC1=O
InChI: InChI=1S/C17H27N3O5/c1-4-12(3)18-13(21)10-25-14(22)9-20-15(23)17(19-16(20)24)8-6-5-7-11(17)2/h11-12H,4-10H2,1-3H3,(H,18,21)(H,19,24)/t11-,12-,17-/m0/s1
SMILES: CN1[C@H]2CCNCC[C@H]2C3=C1C=CC(=C3)S(=O)(=O)C4=CC=CC=C4
InChI: InChI=1S/C19H22N2O2S/c1-21-18-8-7-15(24(22,23)14-5-3-2-4-6-14)13-17(18)16-9-11-20-12-10-19(16)21/h2-8,13,16,19-20H,9-12H2,1H3/t16-,19-/m0/s1
SMILES: CCCC(=O)OCCC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O
InChI: InChI=1S/C26H40O4/c1-4-6-23(28)30-16-5-12-26(29)15-11-22-20-8-7-18-17-19(27)9-13-24(18,2)21(20)10-14-25(22,26)3/h17,20-22,29H,4-16H2,1-3H3/t20-,21+,22+,24+,25+,26+/m1/s1
SMILES: C[C@]12CC[C@](C[C@@H]1C3=CC(=O)[C@H]4[C@]5(CC[C@@H](C([C@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)[O-]
InChI: InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19-,21-,22+,23+,26-,27+,28+,29-,30-/m1/s1
SMILES: C[C@@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)CC4)C)O)C)(C(=O)C)O
InChI: InChI=1S/C22H32O4/c1-12-9-15-16-6-8-22(26,13(2)23)21(16,4)11-18(25)19(15)20(3)7-5-14(24)10-17(12)20/h10,12,15-16,18-19,25-26H,5-9,11H2,1-4H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1
SMILES: CC1=C(C(=CC=C1)N2C(=O)[C@H]3[C@@H](C2=O)C4(C(=O)C5=CC=CC=C5C4=O)O[C@@H]3C6=CC=C(C=C6)Cl)C
InChI: InChI=1S/C28H20ClNO5/c1-14-6-5-9-20(15(14)2)30-26(33)21-22(27(30)34)28(35-23(21)16-10-12-17(29)13-11-16)24(31)18-7-3-4-8-19(18)25(28)32/h3-13,21-23H,1-2H3/t21-,22-,23+/m0/s1
SMILES: COC1=CC=CC=C1OC(=O)C2=CC(=CC=C2)N3C(=O)[C@@H]4CCCC[C@@H]4C3=O
InChI: InChI=1S/C22H21NO5/c1-27-18-11-4-5-12-19(18)28-22(26)14-7-6-8-15(13-14)23-20(24)16-9-2-3-10-17(16)21(23)25/h4-8,11-13,16-17H,2-3,9-10H2,1H3/t16-,17+
SMILES: CC(=O)O[C@H]1[C@@H](OC(O[C@@H]1[C@H]2[C@@H]([C@H]([C@H]([C@@H](O2)O[Si](C)(C)C(C)(C)C)N=[N+]=[N-])OCOC)OCOC)(C)C)CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C
InChI: InChI=1S/C40H63N3O11Si2/c1-27(44)50-32-30(24-49-56(39(5,6)7,28-20-16-14-17-21-28)29-22-18-15-19-23-29)52-40(8,9)53-36(32)35-34(48-26-46-11)33(47-25-45-10)31(42-43-41)37(51-35)54-55(12,13)38(2,3)4/h14-23,30-37H,24-26H2,1-13H3/t30-,31+,32-,33-,34+,35+,36-,37-/m0/s1
SMILES: CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@]57[C@@H](O7)[C@H]8[C@]4([C@@H]2OC(=O)C)O8)COC6=O)C
InChI: InChI=1S/C22H24O8/c1-8(2)19-12(27-19)15-22(30-15)18(4)6-5-10-11(7-25-16(10)24)20(18)13(28-20)14-21(22,29-14)17(19)26-9(3)23/h8,12-15,17H,5-7H2,1-4H3/t12-,13-,14-,15-,17+,18-,19-,20-,21+,22+/m0/s1
SMILES: C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)[C@@H]2[C@H](N(C2=O)CC(=O)OC)C3=CC=CC=C3)NC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChI: InChI=1S/C37H51N5O8/c1-22(2)19-27(30-31(26-17-13-10-14-18-26)42(35(30)47)21-29(43)49-8)40-34(46)28(20-25-15-11-9-12-16-25)41-33(45)23(3)38-32(44)24(4)39-36(48)50-37(5,6)7/h9-18,22-24,27-28,30-31H,19-21H2,1-8H3,(H,38,44)(H,39,48)(H,40,46)(H,41,45)/t23-,24-,27-,28-,30+,31+/m0/s1
SMILES: CCOC(=O)[C@@]1([C@H](C(C1(OC)OC)(OC)OC)C2=CC=C(C=C2)[N+](=O)[O-])C#N
InChI: InChI=1S/C18H22N2O8/c1-6-28-15(21)16(11-19)14(12-7-9-13(10-8-12)20(22)23)17(24-2,25-3)18(16,26-4)27-5/h7-10,14H,6H2,1-5H3/t14-,16+/m1/s1
SMILES: C[C@]12CC(=O)[C@@H]3[C@H]([C@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C
InChI: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15+,18-,19-,20-,21-/m0/s1
SMILES: CC(C)[C@H]1CN(C(=O)N1C(=O)[C@H]2C[C@@]3(C(=O)N([C@H]2C(=O)N3)CC4=CC=CC=C4)C5=CC=CC=C5)C
InChI: InChI=1S/C27H30N4O4/c1-17(2)21-16-29(3)26(35)31(21)24(33)20-14-27(19-12-8-5-9-13-19)25(34)30(22(20)23(32)28-27)15-18-10-6-4-7-11-18/h4-13,17,20-22H,14-16H2,1-3H3,(H,28,32)/t20-,21+,22+,27-/m0/s1
SMILES: C1CCC2=CC(=C(C=C2)O)OC3=CC=C(CC[C@@H](C1)O[C@H]4[C@@H](C(=O)[C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)C=C3
InChI: InChI=1S/C30H38O12/c31-15-30(37)16-39-29(27(30)36)38-14-23-24(33)25(34)26(35)28(42-23)41-19-4-2-1-3-18-8-12-21(32)22(13-18)40-20-10-6-17(5-9-19)7-11-20/h6-8,10-13,19,23-24,26-29,31-33,35-37H,1-5,9,14-16H2/t19-,23-,24-,26-,27+,28-,29-,30-/m1/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)N)CN4CCCCC4
InChI: InChI=1S/C24H32N2O3/c1-17-22(15-26-12-3-2-4-13-26)28-24(20-6-5-7-21(25)14-20)29-23(17)19-10-8-18(16-27)9-11-19/h5-11,14,17,22-24,27H,2-4,12-13,15-16,25H2,1H3/t17-,22+,23+,24+/m1/s1
SMILES: C[NH+]1CCC(CC1)N2C[C@@]34C=C[C@@H](O3)[C@H]([C@H]4C2=O)C(=O)[O-]
InChI: InChI=1S/C15H20N2O4/c1-16-6-3-9(4-7-16)17-8-15-5-2-10(21-15)11(14(19)20)12(15)13(17)18/h2,5,9-12H,3-4,6-8H2,1H3,(H,19,20)/t10-,11-,12+,15-/m1/s1
SMILES: CN1C(=NN=N1)SC[C@@H]2[C@H]([C@@H](OC(O2)C3=CC(=CC=C3)NS(=O)(=O)C4=CC=CC=C4)C5=CC=C(C=C5)CO)C6=CC=CC=C6
InChI: InChI=1S/C32H31N5O5S2/c1-37-32(33-35-36-37)43-21-28-29(23-9-4-2-5-10-23)30(24-17-15-22(20-38)16-18-24)42-31(41-28)25-11-8-12-26(19-25)34-44(39,40)27-13-6-3-7-14-27/h2-19,28-31,34,38H,20-21H2,1H3/t28-,29-,30+,31?/m1/s1
SMILES: C1[C@@H]2[C@H]3[C@H]([C@H]1[C@@H]([C@@H]2O)O)C(=O)N(C3=O)C4=CC=C(C=C4)C(=O)[O-]
InChI: InChI=1S/C16H15NO6/c18-12-8-5-9(13(12)19)11-10(8)14(20)17(15(11)21)7-3-1-6(2-4-7)16(22)23/h1-4,8-13,18-19H,5H2,(H,22,23)/p-1/t8-,9+,10-,11-,12-,13+/m0/s1
SMILES: CC1=CC2=C(C=C1)NC(=O)[C@@]23[C@H]4[C@@H]([C@@H]5N3CCC5)C(=O)N(C4=O)C6=CC=CC7=CC=CC=C76
InChI: InChI=1S/C27H23N3O3/c1-15-11-12-19-18(14-15)27(26(33)28-19)23-22(21-10-5-13-29(21)27)24(31)30(25(23)32)20-9-4-7-16-6-2-3-8-17(16)20/h2-4,6-9,11-12,14,21-23H,5,10,13H2,1H3,(H,28,33)/t21-,22-,23+,27+/m1/s1
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O
InChI: InChI=1S/C43H53NO13/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1
SMILES: COC(=O)C1(CC[C@H]2C=C[C@H]3CC(CC[C@@H]3[C@@]2(CC1)C=O)(C(=O)OC)C(=O)OC)C(=O)OC
InChI: InChI=1S/C24H32O9/c1-30-18(26)22(19(27)31-2)9-7-16-6-5-15-13-23(20(28)32-3,21(29)33-4)10-8-17(15)24(16,14-25)12-11-22/h5-6,14-17H,7-13H2,1-4H3/t15-,16+,17-,24-/m0/s1
SMILES: CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O
InChI: InChI=1S/C27H32O16/c1-10(28)13-4-3-12(38-2)7-17(13)41-27-23(36)21(34)24(43-25(37)11-5-14(29)19(32)15(30)6-11)18(42-27)9-40-26-22(35)20(33)16(31)8-39-26/h3-7,16,18,20-24,26-27,29-36H,8-9H2,1-2H3/t16-,18+,20-,21+,22+,23+,24+,26-,27+/m0/s1
SMILES: C[C@@H](C(=O)N[C@H]1[C@H](SC2=CC=CC=C2NC1=O)C3=CC=C(S3)Br)NC(=O)CC4=CC(=CC(=C4)F)F
InChI: InChI=1S/C24H20BrF2N3O3S2/c1-12(28-20(31)10-13-8-14(26)11-15(27)9-13)23(32)30-21-22(18-6-7-19(25)34-18)35-17-5-3-2-4-16(17)29-24(21)33/h2-9,11-12,21-22H,10H2,1H3,(H,28,31)(H,29,33)(H,30,32)/t12-,21-,22+/m0/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)NC(=O)[C@@H](C)OC(=O)C2=CC(=CC=C2)N(C)C
InChI: InChI=1S/C20H30N2O3/c1-13-8-6-11-18(14(13)2)21-19(23)15(3)25-20(24)16-9-7-10-17(12-16)22(4)5/h7,9-10,12-15,18H,6,8,11H2,1-5H3,(H,21,23)/t13-,14-,15-,18-/m1/s1
SMILES: C1OC2=C(O1)C=C(C=C2)N3C(=O)[C@@H]4[C@@H](C3=O)ON=C4C5=CC=C(C=C5)[N+](=O)[O-]
InChI: InChI=1S/C18H11N3O7/c22-17-14-15(9-1-3-10(4-2-9)21(24)25)19-28-16(14)18(23)20(17)11-5-6-12-13(7-11)27-8-26-12/h1-7,14,16H,8H2/t14-,16-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)OC)OC(=O)C)OC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CS(=O)(=O)O)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C31H40O20S/c1-14(32)42-12-22-24(26(44-16(3)34)28(46-18(5)36)30(49-22)48-21-10-8-20(41-7)9-11-21)51-31-29(47-19(6)37)27(45-17(4)35)25(43-15(2)33)23(50-31)13-52(38,39)40/h8-11,22-31H,12-13H2,1-7H3,(H,38,39,40)/t22-,23-,24-,25-,26+,27+,28-,29-,30-,31+/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@](C4=O)(C)O)C)C
InChI: InChI=1S/C28H46O2/c1-18(2)8-7-9-19(3)21-12-13-22-20-10-11-24-25(29)28(6,30)17-16-27(24,5)23(20)14-15-26(21,22)4/h18-19,21-22,24,30H,7-17H2,1-6H3/t19-,21-,22+,24+,26-,27-,28-/m1/s1
SMILES: C1=CC=C(C=C1)[C@@H]2[C@H](O2)C(=O)/C=C/C3=CC(=CC=C3)[N+](=O)[O-]
InChI: InChI=1S/C17H13NO4/c19-15(17-16(22-17)13-6-2-1-3-7-13)10-9-12-5-4-8-14(11-12)18(20)21/h1-11,16-17H/b10-9+/t16-,17-/m1/s1
SMILES: C[C@@H]1C(=O)O[C@@H]2[C@]1([C@@]34C(=O)O[C@H]5[C@]3(C2)[C@@]6([C@@H](C5)C(C)(C)C)[C@H](C(=O)O[C@H]6O4)OC(=O)C)O
InChI: InChI=1S/C22H26O10/c1-8-14(24)29-12-7-19-11-6-10(18(3,4)5)20(19)13(28-9(2)23)15(25)31-17(20)32-22(19,16(26)30-11)21(8,12)27/h8,10-13,17,27H,6-7H2,1-5H3/t8-,10+,11-,12+,13+,17+,19-,20+,21-,22-/m1/s1
SMILES: C1[C@H]([C@H]([C@@H](C=C1C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N)OC3=CC4=C(C=C3)OCO4)O)O
InChI: InChI=1S/C23H24N2O8/c24-22(29)16(7-12-1-3-14(26)4-2-12)25-23(30)13-8-17(27)21(28)20(9-13)33-15-5-6-18-19(10-15)32-11-31-18/h1-6,9-10,16-17,20-21,26-28H,7-8,11H2,(H2,24,29)(H,25,30)/t16-,17+,20+,21+/m0/s1
SMILES: C1[C@H]([C@H](CS1(=O)=O)Cl)SS[C@H]2CS(=O)(=O)C[C@@H]2Cl
InChI: InChI=1S/C8H12Cl2O4S4/c9-5-1-17(11,12)3-7(5)15-16-8-4-18(13,14)2-6(8)10/h5-8H,1-4H2/t5-,6-,7-,8+/m0/s1
SMILES: CCOC(=O)[C@]1([C@H]2CC[C@]34CC(=O)[C@](C3)(CC[C@H]4[C@@]2(CC[C@H]1O)C)C)C
InChI: InChI=1S/C22H34O4/c1-5-26-18(25)21(4)14-7-11-22-12-17(24)19(2,13-22)9-6-15(22)20(14,3)10-8-16(21)23/h14-16,23H,5-13H2,1-4H3/t14-,15-,16+,19-,20+,21-,22-/m0/s1
SMILES: C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]2CC(C(C3=C2C(=C4C(=C3O)C(=O)C5=C6C(=CC(=C5C4=O)O)C7(C(C(C6(O7)O)N(C)C)O)C)O)C(=O)OC)(O)O)OC)OC)OC
InChI: InChI=1S/C36H43NO17/c1-11-27(48-5)28(49-6)29(50-7)33(52-11)53-14-10-35(45,46)22(32(44)51-8)18-16(14)24(40)19-20(26(18)42)25(41)17-15(23(19)39)13(38)9-12-21(17)36(47)30(37(3)4)31(43)34(12,2)54-36/h9,11,14,22,27-31,33,38,40,42-43,45-47H,10H2,1-8H3/t11-,14-,22?,27-,28+,29+,30?,31?,33+,34?,36?/m1/s1
SMILES: C[C@@]12CCCC([C@@]13C(=O)C[C@@H]([C@@H](C2)O3)C=C)(OC)OC
InChI: InChI=1S/C16H24O4/c1-5-11-9-13(17)16-14(2,10-12(11)20-16)7-6-8-15(16,18-3)19-4/h5,11-12H,1,6-10H2,2-4H3/t11-,12+,14-,16+/m0/s1
SMILES: CC(C)CCC[C@@](CO)([C@H]1CC[C@@H]2[C@@]1(CCC3(C2=CC(=O)C4[C@@]3(CC(C(C4)O)O)C)O)C)O
InChI: InChI=1S/C27H44O6/c1-16(2)6-5-9-26(32,15-28)23-8-7-17-18-12-20(29)19-13-21(30)22(31)14-25(19,4)27(18,33)11-10-24(17,23)3/h12,16-17,19,21-23,28,30-33H,5-11,13-15H2,1-4H3/t17-,19?,21?,22?,23-,24-,25-,26+,27?/m0/s1
SMILES: CCN(CC)[C@@H]1C=C[C@H]([C@@H]([C@H]1O)O)N(CC)CC.Cl.Cl
InChI: InChI=1S/C14H28N2O2.2ClH/c1-5-15(6-2)11-9-10-12(14(18)13(11)17)16(7-3)8-4;;/h9-14,17-18H,5-8H2,1-4H3;2*1H/t11-,12-,13+,14+;;/m1../s1
SMILES: CC(C)[C@H]1[C@@H]2[C@@H](C(=O)N(C2=O)CC3=CC=C(C=C3)OC)[C@@]4(N1)C5=CC=CC=C5NC4=O
InChI: InChI=1S/C24H25N3O4/c1-13(2)20-18-19(24(26-20)16-6-4-5-7-17(16)25-23(24)30)22(29)27(21(18)28)12-14-8-10-15(31-3)11-9-14/h4-11,13,18-20,26H,12H2,1-3H3,(H,25,30)/t18-,19-,20-,24-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)SC2=NC3=C(CCCCCC3)C(=C2C#N)C4=CC=NC5=CC=CC=C45)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C35H37N3O9S/c1-19(39)43-18-29-31(44-20(2)40)32(45-21(3)41)33(46-22(4)42)35(47-29)48-34-26(17-36)30(25-12-7-5-6-8-14-28(25)38-34)24-15-16-37-27-13-10-9-11-23(24)27/h9-11,13,15-16,29,31-33,35H,5-8,12,14,18H2,1-4H3/t29-,31-,32+,33-,35+/m1/s1
SMILES: COC1=CC=CC(=C1)[C@@H]2[C@@H](C3=CC=CC=C3C(=O)O2)C(=O)O
InChI: InChI=1S/C17H14O5/c1-21-11-6-4-5-10(9-11)15-14(16(18)19)12-7-2-3-8-13(12)17(20)22-15/h2-9,14-15H,1H3,(H,18,19)/t14-,15-/m1/s1
SMILES: CN1C2CCC1[C@@H]([C@@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O
InChI: InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11?,12?,13-,14+/m1/s1
SMILES: C[C@H]([C@H]1[C@@H](O1)CC2CO[C@H]([C@@H]([C@@H]2O)O)CC(=CC(=O)OCCCCCCCCC(=O)O)C)[C@H](C)O
InChI: InChI=1S/C26H44O9/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29)/t17-,18-,19?,20-,21-,24+,25-,26-/m0/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=CC(=C3)C4=CC=CC(=C4)CN)CN(C)C[C@H](C5=CC(=CC=C5)O)O
InChI: InChI=1S/C35H40N2O5/c1-23-33(21-37(2)20-32(40)29-9-5-11-31(39)18-29)41-35(42-34(23)26-14-12-24(22-38)13-15-26)30-10-4-8-28(17-30)27-7-3-6-25(16-27)19-36/h3-18,23,32-35,38-40H,19-22,36H2,1-2H3/t23-,32-,33+,34+,35+/m1/s1
SMILES: CCOC1=CC(=O)C(=C(C1=O)C[C@@]2([C@H](CC[C@]3(C2CCCC3=C)C)C)C)O
InChI: InChI=1S/C23H32O4/c1-6-27-18-12-17(24)20(25)16(21(18)26)13-23(5)15(3)10-11-22(4)14(2)8-7-9-19(22)23/h12,15,19,25H,2,6-11,13H2,1,3-5H3/t15-,19?,22+,23+/m0/s1
SMILES: C[C@@H]1CC=C2[C@H]([C@@]1(C)C/C=C/C3=CC(=O)OC3O)CCC[C@@]2(C)CCCC(=C)C
InChI: InChI=1S/C26H38O3/c1-18(2)9-6-14-25(4)15-8-11-22-21(25)13-12-19(3)26(22,5)16-7-10-20-17-23(27)29-24(20)28/h7,10,13,17,19,22,24,28H,1,6,8-9,11-12,14-16H2,2-5H3/b10-7+/t19-,22-,24?,25-,26+/m1/s1
SMILES: CCCCCCCCCCCCC(=O)CSCCNC(=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
InChI: InChI=1S/C35H62N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-24(43)20-63-18-17-37-26(44)15-16-38-33(47)30(46)35(2,3)21-56-62(53,54)59-61(51,52)55-19-25-29(58-60(48,49)50)28(45)34(57-25)42-23-41-27-31(36)39-22-40-32(27)42/h22-23,25,28-30,34,45-46H,4-21H2,1-3H3,(H,37,44)(H,38,47)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t25-,28-,29-,30-,34-/m1/s1
SMILES: COC1=C2C3=C(C[C@@H]4C5=CC=C([C@@H]([C@@]53CCN4)O2)OC)C=C1.Cl
InChI: InChI=1S/C18H19NO3.ClH/c1-20-13-5-3-10-9-12-11-4-6-14(21-2)17-18(11,7-8-19-12)15(10)16(13)22-17;/h3-6,12,17,19H,7-9H2,1-2H3;1H/t12-,17+,18+;/m1./s1
SMILES: C1[C@H]([C@H](O[C@H](O1)CCCCCCCCCCOC2=CC=C(C=C2)/C(=C\CCCCC(=O)O)/C3=CN=CC=C3)C4=CC=CC=C4O)C/C=C\CCC(=O)O
InChI: InChI=1S/C44H57NO8/c46-40-22-15-14-21-39(40)44-36(18-9-7-11-23-41(47)48)33-52-43(53-44)25-13-5-3-1-2-4-6-16-31-51-37-28-26-34(27-29-37)38(35-19-17-30-45-32-35)20-10-8-12-24-42(49)50/h7,9,14-15,17,19-22,26-30,32,36,43-44,46H,1-6,8,10-13,16,18,23-25,31,33H2,(H,47,48)(H,49,50)/b9-7-,38-20+/t36-,43+,44+/m1/s1
SMILES: CC1=CC=CC=C1N2[C@H]3CS(=O)(=O)C[C@H]3N(C2=O)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C18H17ClN2O3S/c1-12-4-2-3-5-15(12)21-17-11-25(23,24)10-16(17)20(18(21)22)14-8-6-13(19)7-9-14/h2-9,16-17H,10-11H2,1H3/t16-,17+/m1/s1
SMILES: C[C@@H]1[C@H]2[C@H]3CCC4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(C=C[C@@]1(C)O)C(=O)O)C)C)(C)C)O)C
InChI: InChI=1S/C30H48O4/c1-18-23-19-8-9-21-26(4)12-11-22(31)25(2,3)20(26)10-13-28(21,6)27(19,5)14-16-30(23,24(32)33)17-15-29(18,7)34/h15,17-23,31,34H,8-14,16H2,1-7H3,(H,32,33)/t18-,19-,20+,21?,22+,23+,26+,27-,28-,29-,30-/m1/s1
SMILES: COCCOC(=O)N1C2=C(C=C(C=C2)C#CCCO)[C@@]3(C1=O)[C@H]([C@@H]4C(=O)O[C@H]([C@H](N4[C@H]3C5=CC=CC=C5OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)NC[C@@H](C8=CC=CC=C8)O
InChI: InChI=1S/C51H49N3O11/c1-62-29-30-64-50(61)53-39-25-24-33(15-13-14-26-55)31-38(39)51(49(53)60)42(47(58)52-32-40(57)34-16-5-2-6-17-34)44-48(59)65-45(36-20-9-4-10-21-36)43(35-18-7-3-8-19-35)54(44)46(51)37-22-11-12-23-41(37)63-28-27-56/h2-12,16-25,31,40,42-46,55-57H,14,26-30,32H2,1H3,(H,52,58)/t40-,42+,43+,44+,45-,46-,51+/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1S)COC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C14H21NO8S/c1-6(16)15-11-13(22-9(4)19)12(21-8(3)18)10(23-14(11)24)5-20-7(2)17/h10-14,24H,5H2,1-4H3,(H,15,16)/t10-,11-,12+,13-,14-/m1/s1
SMILES: C1[C@H]2C=C[C@@H]1[C@H]3[C@@H]2C4(C5=CC=CC=C5C6=CC=CC=C64)N(N3C#N)C7=CC=C(C=C7)Cl
InChI: InChI=1S/C27H20ClN3/c28-19-11-13-20(14-12-19)31-27(25-17-9-10-18(15-17)26(25)30(31)16-29)23-7-3-1-5-21(23)22-6-2-4-8-24(22)27/h1-14,17-18,25-26H,15H2/t17-,18+,25-,26+/m1/s1
SMILES: CC(=O)CSC1=N[C@H]2CS(=O)(=O)C[C@H]2N1C3=CC4=C(C=C3)OCCO4
InChI: InChI=1S/C16H18N2O5S2/c1-10(19)7-24-16-17-12-8-25(20,21)9-13(12)18(16)11-2-3-14-15(6-11)23-5-4-22-14/h2-3,6,12-13H,4-5,7-9H2,1H3/t12-,13+/m0/s1