EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC1=C(C(=CC=C1)C)OCC(=O)NNC(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3
InChI: InChI=1S/C19H26N2O3/c1-12-4-3-5-13(2)19(12)24-11-18(23)21-20-17(22)10-16-9-14-6-7-15(16)8-14/h3-5,14-16H,6-11H2,1-2H3,(H,20,22)(H,21,23)/t14-,15+,16-/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=CC(=C5)Cl)O)C(=O)N(C4=O)CCC(=O)O
InChI: InChI=1S/C26H22ClNO7/c1-11-8-19(30)23-17(24(11)33)10-15-13(21(23)16-9-12(27)2-5-18(16)29)3-4-14-22(15)26(35)28(25(14)34)7-6-20(31)32/h2-3,5,8-9,14-15,21-22,29H,4,6-7,10H2,1H3,(H,31,32)/t14-,15+,21+,22-/m0/s1
SMILES: CC(C)(C)OC(=O)N1C[C@@H]([C@H](C1)OS(=O)(=O)C)N(CCSC)C(=O)OC(C)(C)C
InChI: InChI=1S/C18H34N2O7S2/c1-17(2,3)25-15(21)19-11-13(14(12-19)27-29(8,23)24)20(9-10-28-7)16(22)26-18(4,5)6/h13-14H,9-12H2,1-8H3/t13-,14-/m0/s1
SMILES: CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1C2=CC=C(C=C2)OC)C(=O)O)C3=CC4=C(CCO4)C=C3
InChI: InChI=1S/C30H40N2O5/c1-4-6-15-31(16-7-5-2)27(33)20-32-19-25(23-9-8-21-14-17-37-26(21)18-23)28(30(34)35)29(32)22-10-12-24(36-3)13-11-22/h8-13,18,25,28-29H,4-7,14-17,19-20H2,1-3H3,(H,34,35)/t25-,28-,29+/m1/s1
SMILES: CC(C)CCN(CC1=NC(=CS1)C(=O)OC)C(=O)[C@@H]2C[C@H]2C3=CC=CC=C3
InChI: InChI=1S/C21H26N2O3S/c1-14(2)9-10-23(12-19-22-18(13-27-19)21(25)26-3)20(24)17-11-16(17)15-7-5-4-6-8-15/h4-8,13-14,16-17H,9-12H2,1-3H3/t16-,17+/m0/s1
SMILES: CCN1CC2=CC(=C(C=C2[C@@H]3[C@H]1C4=CC5=C(C=C4[C@@H]3O)OCO5)OC)OC
InChI: InChI=1S/C21H23NO5/c1-4-22-9-11-5-15(24-2)16(25-3)6-12(11)19-20(22)13-7-17-18(27-10-26-17)8-14(13)21(19)23/h5-8,19-21,23H,4,9-10H2,1-3H3/t19-,20-,21+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@H]2[C@@H]3CCCC[C@@H]3ON2CC4=CC=CC=C4
InChI: InChI=1S/C22H27NO4S/c1-17-11-13-19(14-12-17)28(24,25)26-16-21-20-9-5-6-10-22(20)27-23(21)15-18-7-3-2-4-8-18/h2-4,7-8,11-14,20-22H,5-6,9-10,15-16H2,1H3/t20-,21-,22-/m0/s1
SMILES: C1CC[C@H]2[C@@H](C1)N[C@@H](C(=O)N2)CC(=O)N3CCCC4=CC=CC=C43
InChI: InChI=1S/C19H25N3O2/c23-18(22-11-5-7-13-6-1-4-10-17(13)22)12-16-19(24)21-15-9-3-2-8-14(15)20-16/h1,4,6,10,14-16,20H,2-3,5,7-9,11-12H2,(H,21,24)/t14-,15+,16-/m1/s1
SMILES: C1[C@@H]([C@@H]([C@@H]([C@H](O1)N2C(=O)NC(=O)C=N2)O)O)O
InChI: InChI=1S/C8H11N3O6/c12-3-2-17-7(6(15)5(3)14)11-8(16)10-4(13)1-9-11/h1,3,5-7,12,14-15H,2H2,(H,10,13,16)/t3-,5-,6-,7-/m0/s1
SMILES: CC[C@H]1[C@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2C5O)[N+]3([C@@H]1O)CC(CN(CC)CC)O)C6=CC=CC=C6N4C.[C@H]([C@H](C(=O)[O-])O)(C(=O)O)O
InChI: InChI=1S/C27H42N3O3.C4H6O6/c1-5-17-18-12-21-24-27(19-10-8-9-11-20(19)28(24)4)13-22(23(18)25(27)32)30(21,26(17)33)15-16(31)14-29(6-2)7-3;5-1(3(7)8)2(6)4(9)10/h8-11,16-18,21-26,31-33H,5-7,12-15H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/q+1;/p-1/t16?,17-,18+,21-,22-,23?,24-,25?,26+,27+,30?;1-,2+/m0./s1
SMILES: CCCC[C@H](C)C[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1[C@H](C(O2)C([C@H]3CC[C@@H](C3)C(=O)OC)I)F)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C37H68FIO5Si2/c1-14-15-16-24(2)21-27(43-45(10,11)36(3,4)5)19-20-28-29(44-46(12,13)37(6,7)8)23-30-31(28)32(38)34(42-30)33(39)25-17-18-26(22-25)35(40)41-9/h19-20,24-34H,14-18,21-23H2,1-13H3/b20-19+/t24-,25-,26-,27+,28-,29+,30-,31+,32+,33?,34?/m0/s1
SMILES: COC1=CC=C(C=C1)[C@H]2[C@@H]3CCCC=C3C(=C(C2(C#N)C#N)N)C#N
InChI: InChI=1S/C20H18N4O/c1-25-14-8-6-13(7-9-14)18-16-5-3-2-4-15(16)17(10-21)19(24)20(18,11-22)12-23/h4,6-9,16,18H,2-3,5,24H2,1H3/t16-,18+/m1/s1
SMILES: CC1=NC(=NN1)[C@H]2C[C@@](N([C@H]2C3=NC=CS3)C(=O)C4=CC=C(C=C4)C(C)(C)C)(CC(C)C)C(=O)O
InChI: InChI=1S/C26H33N5O3S/c1-15(2)13-26(24(33)34)14-19(21-28-16(3)29-30-21)20(22-27-11-12-35-22)31(26)23(32)17-7-9-18(10-8-17)25(4,5)6/h7-12,15,19-20H,13-14H2,1-6H3,(H,33,34)(H,28,29,30)/t19-,20+,26-/m0/s1
SMILES: CN1C[C@@]2([C@]([C@@]13C4=CC=CC=C4N(C3=O)C)([C@@]2(C(=O)OC)O)C5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C28H26N2O4/c1-29-18-25(19-12-6-4-7-13-19)27(20-14-8-5-9-15-20,28(25,33)24(32)34-3)26(29)21-16-10-11-17-22(21)30(2)23(26)31/h4-17,33H,18H2,1-3H3/t25-,26-,27+,28-/m0/s1
SMILES: COC1=C(C=C(C=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)C=C(C5=O)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N(C4=O)C8=CC(=C(C=C8)C(=O)O)O)O
InChI: InChI=1S/C42H33NO9/c1-52-34-17-12-23(18-33(34)45)37-26-15-16-28-36(40(49)43(39(28)48)25-13-14-27(41(50)51)32(44)19-25)30(26)20-31-38(47)29(22-8-4-2-5-9-22)21-35(46)42(31,37)24-10-6-3-7-11-24/h2-15,17-19,21,28,30-31,36-37,44-45H,16,20H2,1H3,(H,50,51)/t28-,30+,31-,36-,37-,42-/m0/s1
SMILES: CC(=O)OC1=C(C=C(C=C1)NC(=O)[C@H]2CC(=CC[C@@H]2C(=O)[O-])Cl)C(=O)[O-]
InChI: InChI=1S/C17H16ClNO7/c1-8(20)26-14-5-3-10(7-13(14)17(24)25)19-15(21)12-6-9(18)2-4-11(12)16(22)23/h2-3,5,7,11-12H,4,6H2,1H3,(H,19,21)(H,22,23)(H,24,25)/p-2/t11-,12-/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N=P(C2=CC=CC=C2)(C3=CC=CC=C3)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8
InChI: InChI=1S/C53H52NO8PS/c1-41-32-34-48(35-33-41)64(55,56)54-63(46-28-16-6-17-29-46,47-30-18-7-19-31-47)62-53-52(60-39-45-26-14-5-15-27-45)51(59-38-44-24-12-4-13-25-44)50(58-37-43-22-10-3-11-23-43)49(61-53)40-57-36-42-20-8-2-9-21-42/h2-35,49-53H,36-40H2,1H3/t49-,50-,51+,52-,53-/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)CSC2=NN=C(N2C3=CC=CC=C3C)C4=CN=CC=C4
InChI: InChI=1S/C23H27N5OS/c1-16-8-3-5-11-19(16)25-21(29)15-30-23-27-26-22(18-10-7-13-24-14-18)28(23)20-12-6-4-9-17(20)2/h4,6-7,9-10,12-14,16,19H,3,5,8,11,15H2,1-2H3,(H,25,29)/t16-,19-/m1/s1
SMILES: C[C@@H]1[C@@H]([C@@H]2[C@H]1[C@@H]3CCC(N3O2)(C)C)C
InChI: InChI=1S/C12H21NO/c1-7-8(2)11-10(7)9-5-6-12(3,4)13(9)14-11/h7-11H,5-6H2,1-4H3/t7-,8+,9+,10-,11-/m1/s1
SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(C)O)O)N6C[C@@H](O[C@@H](C6)N7C(=O)NC(=O)C=N7)CO)O
InChI: InChI=1S/C35H40N4O14/c1-14-29(43)19(38-11-16(13-40)52-23(12-38)39-34(48)37-22(42)10-36-39)7-24(51-14)53-21-9-35(49,15(2)41)8-18-26(21)33(47)28-27(31(18)45)30(44)17-5-4-6-20(50-3)25(17)32(28)46/h4-6,10,14-16,19,21,23-24,29,40-41,43,45,47,49H,7-9,11-13H2,1-3H3,(H,37,42,48)/t14-,15?,16+,19-,21-,23-,24-,29+,35-/m0/s1
SMILES: CC1=CC(=O)C2=C(C1=O)[C@H](C3=CC[C@H]4[C@@H]([C@@H]3C2)C(=O)N(C4=O)C5=CC=C(C=C5)C=CC6=C(C=CC(=C6)OC)OC)C7=C(C=C(C=C7OC)O)OC
InChI: InChI=1S/C41H37NO9/c1-21-16-31(44)30-20-29-27(36(37(30)39(21)45)38-33(50-4)18-25(43)19-34(38)51-5)13-14-28-35(29)41(47)42(40(28)46)24-10-7-22(8-11-24)6-9-23-17-26(48-2)12-15-32(23)49-3/h6-13,15-19,28-29,35-36,43H,14,20H2,1-5H3/t28-,29+,35-,36-/m0/s1
SMILES: C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)NCCCCCCO[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)OC(=O)C)N
InChI: InChI=1S/C22H40N4O10/c1-12(23)20(32)26-14(7-8-16(24)29)21(33)25-9-5-3-4-6-10-34-22-19(35-13(2)28)18(31)17(30)15(11-27)36-22/h12,14-15,17-19,22,27,30-31H,3-11,23H2,1-2H3,(H2,24,29)(H,25,33)(H,26,32)/t12-,14-,15+,17+,18-,19-,22+/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)S)O
InChI: InChI=1S/C11H19NO8S/c1-4(14)12-7-5(15)2-11(21,10(18)19)20-9(7)8(17)6(16)3-13/h5-9,13,15-17,21H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1
SMILES: CCCCCCOC(=O)C1=CC(=CC=C1)N2C(=O)[C@H]3[C@@H](C2=O)C4(C5=CC=CC=C5C3C6=CC=CC=C64)Br
InChI: InChI=1S/C31H28BrNO4/c1-2-3-4-9-17-37-30(36)19-11-10-12-20(18-19)33-28(34)26-25-21-13-5-7-15-23(21)31(32,27(26)29(33)35)24-16-8-6-14-22(24)25/h5-8,10-16,18,25-27H,2-4,9,17H2,1H3/t25?,26-,27+,31?/m1/s1
SMILES: C[C@H](CCC(=O)OC)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)OC(=O)C)C)O
InChI: InChI=1S/C29H46O7/c1-17(7-8-25(32)34-6)22-11-14-29(33)26-23(10-13-28(22,29)5)27(4)12-9-21(35-18(2)30)15-20(27)16-24(26)36-19(3)31/h17,20-24,26,33H,7-16H2,1-6H3/t17-,20+,21-,22-,23+,24+,26+,27+,28-,29-/m1/s1
SMILES: CC1=CC=C(C=C1)NN2C(=O)[C@@H]3C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]([C@@]3(C2=O)C6=CC=CC=C6)C7=C(C=C(C=C7)O)Cl)C(=O)N(C5=O)C8CCCCC8
InChI: InChI=1S/C39H38ClN3O5/c1-22-12-14-24(15-13-22)41-43-36(46)31-21-30-27(18-19-29-33(30)37(47)42(35(29)45)25-10-6-3-7-11-25)34(28-17-16-26(44)20-32(28)40)39(31,38(43)48)23-8-4-2-5-9-23/h2,4-5,8-9,12-18,20,25,29-31,33-34,41,44H,3,6-7,10-11,19,21H2,1H3/t29-,30+,31-,33-,34+,39+/m0/s1
SMILES: CC[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C#C)O)C5=CC=C(C=C5)OC
InChI: InChI=1S/C28H32O3/c1-4-27-17-24(18-6-10-21(31-3)11-7-18)26-22-13-9-20(29)16-19(22)8-12-23(26)25(27)14-15-28(27,30)5-2/h2,6-7,10-11,16,23-25,30H,4,8-9,12-15,17H2,1,3H3/t23-,24+,25-,27-,28-/m0/s1
SMILES: CCC(C(=O)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]3COC(O3)(C)C)Br
InChI: InChI=1S/C16H25BrO7/c1-6-8(17)13(18)20-11-10(9-7-19-15(2,3)22-9)21-14-12(11)23-16(4,5)24-14/h8-12,14H,6-7H2,1-5H3/t8?,9-,10-,11+,12-,14-/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H](C[C@H](O2)CCl)OC(=O)C)CCl)OC(=O)C)OC(=O)C)Cl
InChI: InChI=1S/C20H27Cl3O11/c1-9(24)28-7-14-16(23)17(30-11(3)26)18(31-12(4)27)19(32-14)34-20(8-22)15(29-10(2)25)5-13(6-21)33-20/h13-19H,5-8H2,1-4H3/t13-,14+,15-,16-,17-,18+,19+,20-/m0/s1
SMILES: C=C1[C@H]([C@@H](N2C(=NN=N2)N1)C3=CC(=C(C=C3)Cl)[N+](=O)[O-])C(=O)OCC4=CC=CC=C4
InChI: InChI=1S/C19H15ClN6O4/c1-11-16(18(27)30-10-12-5-3-2-4-6-12)17(25-19(21-11)22-23-24-25)13-7-8-14(20)15(9-13)26(28)29/h2-9,16-17H,1,10H2,(H,21,22,24)/t16-,17+/m1/s1
SMILES: CC(C)C1=CC=C(C=C1)NC(=S)N[C@H]2C[C@H]3C[C@@H]2[C@H]4[C@@H]3CC=C4
InChI: InChI=1S/C20H26N2S/c1-12(2)13-6-8-15(9-7-13)21-20(23)22-19-11-14-10-18(19)17-5-3-4-16(14)17/h3,5-9,12,14,16-19H,4,10-11H2,1-2H3,(H2,21,22,23)/t14-,16-,17-,18-,19+/m1/s1
SMILES: CC1(OC[C@H](O1)[C@H]([C@@H]2[C@@H](OC(O2)(C)C)C=O)OCC3=CC=CC=C3)C
InChI: InChI=1S/C19H26O6/c1-18(2)22-12-15(24-18)16(21-11-13-8-6-5-7-9-13)17-14(10-20)23-19(3,4)25-17/h5-10,14-17H,11-12H2,1-4H3/t14-,15-,16+,17-/m0/s1
SMILES: C1C[C@@H]2[C@H]3[C@@H]([C@H]1N=N2)[C@H]4[C@@H]3[C@H]5[C@@H]4CCC5=O
InChI: InChI=1S/C13H16N2O/c16-8-4-1-5-9(8)13-10(5)11-6-2-3-7(12(11)13)15-14-6/h5-7,9-13H,1-4H2/t5-,6-,7+,9-,10-,11-,12-,13-/m0/s1
SMILES: CC[C@@H]1[C@@]2([C@H](C(C(=O)C(C[C@@]([C@@H]([C@H](C(=O)C(C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC/C=C/C4=CC=CC=C4)C)C)C(=C)CO2)C
InChI: InChI=1S/C41H61NO9/c1-12-32-41(9)33(25(3)23-48-41)27(5)34(43)24(2)22-40(8,47-20-16-19-30-17-14-13-15-18-30)37(28(6)35(44)29(7)38(46)50-32)51-39-36(45)31(42(10)11)21-26(4)49-39/h13-19,24,26-29,31-33,36-37,39,45H,3,12,20-23H2,1-2,4-11H3/b19-16+/t24?,26-,27?,28+,29?,31+,32-,33+,36-,37-,39+,40-,41-/m1/s1
SMILES: C1[C@@H]([C@@H](CN1CC2=CC=CC=C2)C3=C(C=CC=C3O)O)CO
InChI: InChI=1S/C18H21NO3/c20-12-14-10-19(9-13-5-2-1-3-6-13)11-15(14)18-16(21)7-4-8-17(18)22/h1-8,14-15,20-22H,9-12H2/t14-,15-/m1/s1
SMILES: C[C@]12C[C@H]3[C@@H]([C@H]([C@@H]1O3)O2)[Se]C4=CC=CC=C4
InChI: InChI=1S/C13H14O2Se/c1-13-7-9-11(10(15-13)12(13)14-9)16-8-5-3-2-4-6-8/h2-6,9-12H,7H2,1H3/t9-,10+,11-,12-,13-/m0/s1
SMILES: CC1=C2[C@H]([C@@H]3[C@H](C1)C(=O)N(C3=O)C4=CC=C(C=C4)CC5=CC=C(C=C5)N6C(=O)C=CC6=O)N(C7=CC=CC=C72)S(=O)(=O)C8=CC=CC=C8
InChI: InChI=1S/C38H29N3O6S/c1-23-21-30-35(36-34(23)29-9-5-6-10-31(29)41(36)48(46,47)28-7-3-2-4-8-28)38(45)40(37(30)44)27-17-13-25(14-18-27)22-24-11-15-26(16-12-24)39-32(42)19-20-33(39)43/h2-20,30,35-36H,21-22H2,1H3/t30-,35-,36+/m0/s1
SMILES: C1COCCN1C(=O)[C@H]2[C@H]([C@H]2[C@@H](C#N)N[C@@H](CO)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C24H27N3O3/c25-15-19(26-20(16-28)17-7-3-1-4-8-17)22-21(18-9-5-2-6-10-18)23(22)24(29)27-11-13-30-14-12-27/h1-10,19-23,26,28H,11-14,16H2/t19-,20+,21+,22-,23+/m1/s1
SMILES: C1=CC(=CC(=C1)Cl)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)S)OC(=O)C3=CC(=CC=C3)Cl)OC(=O)C4=CC(=CC=C4)Cl)OC(=O)C5=CC(=CC=C5)Cl
InChI: InChI=1S/C34H24Cl4O9S/c35-22-9-1-5-18(13-22)30(39)43-17-26-27(45-31(40)19-6-2-10-23(36)14-19)28(46-32(41)20-7-3-11-24(37)15-20)29(34(48)44-26)47-33(42)21-8-4-12-25(38)16-21/h1-16,26-29,34,48H,17H2/t26-,27-,28+,29-,34+/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1S(=O)(=O)CP(=O)(O)O)COC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C15H24NO13PS/c1-7(17)16-12-14(28-10(4)20)13(27-9(3)19)11(5-26-8(2)18)29-15(12)31(24,25)6-30(21,22)23/h11-15H,5-6H2,1-4H3,(H,16,17)(H2,21,22,23)/t11-,12-,13-,14-,15+/m1/s1
SMILES: C[C@@H]1[C@H](C[C@]2(C([C@@H]([C@@H](O2)[C@@H]3CO3)OCC4=CC=C(C=C4)OC)(C)C)O[C@@H]1CCOCC5=CC=CC=C5)O
InChI: InChI=1S/C30H40O7/c1-20-24(31)16-30(36-25(20)14-15-33-17-21-8-6-5-7-9-21)29(2,3)28(27(37-30)26-19-34-26)35-18-22-10-12-23(32-4)13-11-22/h5-13,20,24-28,31H,14-19H2,1-4H3/t20-,24+,25-,26+,27+,28-,30+/m1/s1
SMILES: C1=CC=C(C=C1)[C@H]2[C@@H]([C@H]3C4=CC=CC=C4C=CN3[C@@H]2C(=O)C5=CC=CC=C5)C(=C(C#N)C#N)C6=CC=CC=C6
InChI: InChI=1S/C35H25N3O/c36-22-28(23-37)30(25-13-4-1-5-14-25)32-31(26-15-6-2-7-16-26)34(35(39)27-17-8-3-9-18-27)38-21-20-24-12-10-11-19-29(24)33(32)38/h1-21,31-34H/t31-,32-,33+,34-/m0/s1
SMILES: CC(C)OC(=O)[C@@H]1[C@H]([C@@H]([C@@](CC1=O)(C)O)C(=O)OC(C)C)C2=CC(=CC=C2)OC
InChI: InChI=1S/C22H30O7/c1-12(2)28-20(24)18-16(23)11-22(5,26)19(21(25)29-13(3)4)17(18)14-8-7-9-15(10-14)27-6/h7-10,12-13,17-19,26H,11H2,1-6H3/t17-,18+,19-,22+/m1/s1
SMILES: CC1=CC=C(C=C1)C(=O)[C@@H]2[C@H](N2CC3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C23H21NO/c1-17-12-14-20(15-13-17)23(25)22-21(19-10-6-3-7-11-19)24(22)16-18-8-4-2-5-9-18/h2-15,21-22H,16H2,1H3/t21-,22+,24?/m1/s1
SMILES: C1=CC=C(C=C1)[C@@H]2[C@@H](C(=O)NC3=CC=CC=C3S2)NC(=O)[C@H](CCC(=O)N)NC(=O)CC4=CC(=CC(=C4)F)F
InChI: InChI=1S/C28H26F2N4O4S/c29-18-12-16(13-19(30)15-18)14-24(36)32-21(10-11-23(31)35)27(37)34-25-26(17-6-2-1-3-7-17)39-22-9-5-4-8-20(22)33-28(25)38/h1-9,12-13,15,21,25-26H,10-11,14H2,(H2,31,35)(H,32,36)(H,33,38)(H,34,37)/t21-,25-,26+/m0/s1
SMILES: CN1CC[C@@]23[C@@]1(C[C@@H](C24[C@H](C(=CC4=O)OC)O)Cl)C(=C(C(=O)C3)OC)OC
InChI: InChI=1S/C19H24ClNO6/c1-21-6-5-17-8-10(22)14(26-3)16(27-4)18(17,21)9-12(20)19(17)13(23)7-11(25-2)15(19)24/h7,12,15,24H,5-6,8-9H2,1-4H3/t12-,15-,17+,18+,19?/m0/s1
SMILES: CC1=CC=C(C=C1)[C@@H]2[C@H](N3[C@H](C24C(=O)C5=CC=CC=C5C4=O)C=CC6=CC=CC=C63)C(=O)C7=CC(=CC=C7)OC
InChI: InChI=1S/C35H27NO4/c1-21-14-16-23(17-15-21)30-31(32(37)24-9-7-10-25(20-24)40-2)36-28-13-6-3-8-22(28)18-19-29(36)35(30)33(38)26-11-4-5-12-27(26)34(35)39/h3-20,29-31H,1-2H3/t29-,30+,31-/m0/s1
SMILES: CC1=NN=C(S1)SCC2=CS[C@@H]3[C@@H](C(=O)N3C2C(=O)OC)NC(=O)CN4C=NN=N4
InChI: InChI=1S/C15H16N8O4S3/c1-7-18-19-15(30-7)29-5-8-4-28-13-10(12(25)23(13)11(8)14(26)27-2)17-9(24)3-22-6-16-20-21-22/h4,6,10-11,13H,3,5H2,1-2H3,(H,17,24)/t10-,11?,13-/m1/s1
SMILES: CCCCCCCCCCCC(=O)N(CCOCCO)[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
InChI: InChI=1S/C50H73N3O11/c1-4-6-7-8-9-10-11-12-13-23-47(57)52(26-31-61-32-29-56)46-36-44(51-60-3)42-33-37(19-14-16-27-54)41(22-15-17-28-55)48-43-35-40(63-39-21-18-20-38(34-39)53(58)59)24-25-45(43)64-50(46,49(42)48)62-30-5-2/h5,18,20-21,24-25,33-35,37,41,46,48-49,54-56H,2,4,6-17,19,22-23,26-32,36H2,1,3H3/t37-,41+,46-,48+,49+,50+/m0/s1
SMILES: CC1=CC(=C2C(=C1)C(=C3SC(=C(S3)C(=O)OC)C(=O)OC)C(=S)C(N2C(=O)CN4C(=O)[C@H]5CCCC[C@@H]5C4=O)(C)C)C
InChI: InChI=1S/C30H32N2O7S3/c1-14-11-15(2)21-18(12-14)20(29-41-22(27(36)38-5)23(42-29)28(37)39-6)24(40)30(3,4)32(21)19(33)13-31-25(34)16-9-7-8-10-17(16)26(31)35/h11-12,16-17H,7-10,13H2,1-6H3/t16-,17-/m0/s1
SMILES: CC(=O)O[C@@H]1C[C@]2([C@@H](CCC2=O)C3=C1[C@]4([C@H](OC(=O)/C(=C\N(C)CCCCCC(=O)O)/C4=C(C3=O)O)COC)C)C
InChI: InChI=1S/C30H39NO10/c1-16(32)40-19-13-29(2)18(10-11-20(29)33)23-25(19)30(3)21(15-39-5)41-28(38)17(24(30)27(37)26(23)36)14-31(4)12-8-6-7-9-22(34)35/h14,18-19,21,37H,6-13,15H2,1-5H3,(H,34,35)/b17-14-/t18-,19+,21+,29-,30-/m0/s1
SMILES: C[C@H]1/C=C/CC(=O)OC[C@H]([C@@H](/C=C/CC(=O)OC[C@@H]1NS(=O)(=O)C2=CC=C(C=C2)C)C)OC
InChI: InChI=1S/C24H33NO7S/c1-17-11-13-20(14-12-17)33(28,29)25-21-15-31-23(26)10-6-8-19(3)22(30-4)16-32-24(27)9-5-7-18(21)2/h5-8,11-14,18-19,21-22,25H,9-10,15-16H2,1-4H3/b7-5+,8-6+/t18-,19+,21-,22+/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)CN2C(=O)[C@@](NC2=O)(C)C3=CC4=C(C=C3)OCCO4
InChI: InChI=1S/C22H29N3O5/c1-13-5-4-6-16(14(13)2)23-19(26)12-25-20(27)22(3,24-21(25)28)15-7-8-17-18(11-15)30-10-9-29-17/h7-8,11,13-14,16H,4-6,9-10,12H2,1-3H3,(H,23,26)(H,24,28)/t13-,14-,16+,22-/m1/s1
SMILES: CC1=CC(=O)C2=C(C1=O)[C@H](C3=CC[C@H]4[C@@H]([C@@H]3C2)C(=O)NC4=O)C5=CC(=C(C(=C5)OC)O)OC
InChI: InChI=1S/C25H23NO7/c1-10-6-16(27)15-9-14-12(4-5-13-20(14)25(31)26-24(13)30)19(21(15)22(10)28)11-7-17(32-2)23(29)18(8-11)33-3/h4,6-8,13-14,19-20,29H,5,9H2,1-3H3,(H,26,30,31)/t13-,14+,19-,20-/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2NC(=O)C(F)(F)F)CC[C@@H]4[C@@]3(C=CC(=O)N4C)C
InChI: InChI=1S/C21H29F3N2O2/c1-19-10-8-14-12(4-7-16-20(14,2)11-9-17(27)26(16)3)13(19)5-6-15(19)25-18(28)21(22,23)24/h9,11-16H,4-8,10H2,1-3H3,(H,25,28)/t12-,13-,14-,15-,16+,19-,20+/m0/s1
SMILES: CC1([C@H]2[C@](C(C(=O)O2)(C)C)(OC1=O)C3=CC=C(C=C3)Cl)C
InChI: InChI=1S/C16H17ClO4/c1-14(2)11-16(21-12(14)18,15(3,4)13(19)20-11)9-5-7-10(17)8-6-9/h5-8,11H,1-4H3/t11-,16+/m0/s1
SMILES: COC(=O)[C@@]1([C@H]2C=C[C@@H]([C@H]1O)ON2C3=CC=CC=C3)O
InChI: InChI=1S/C14H15NO5/c1-19-13(17)14(18)11-8-7-10(12(14)16)20-15(11)9-5-3-2-4-6-9/h2-8,10-12,16,18H,1H3/t10-,11+,12+,14-/m0/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC=CC4=C3O[C@@H](CC4=O)C5=CC=C(C=C5)O)CO)O)O)O)O)O
InChI: InChI=1S/C27H32O13/c1-11-19(31)21(33)23(35)26(36-11)40-25-22(34)20(32)18(10-28)39-27(25)38-16-4-2-3-14-15(30)9-17(37-24(14)16)12-5-7-13(29)8-6-12/h2-8,11,17-23,25-29,31-35H,9-10H2,1H3/t11-,17-,18+,19-,20+,21+,22-,23+,25+,26-,27+/m0/s1
SMILES: C1=CC=C(C=C1)[C@@H]2C=C([C@@H]([C@@H](N2C(=O)C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6
InChI: InChI=1S/C37H29NO3/c39-36(30-22-12-4-13-23-30)38-32(27-16-6-1-7-17-27)26-33(41-37(40)31-24-14-5-15-25-31)34(28-18-8-2-9-19-28)35(38)29-20-10-3-11-21-29/h1-26,32,34-35H/t32-,34-,35-/m0/s1
SMILES: CC1=CC=C(O1)[C@@H]2[C@H]([C@@](NC(=O)N2)(C(F)(F)F)O)C(=O)C3=CC=CC=C3
InChI: InChI=1S/C17H15F3N2O4/c1-9-7-8-11(26-9)13-12(14(23)10-5-3-2-4-6-10)16(25,17(18,19)20)22-15(24)21-13/h2-8,12-13,25H,1H3,(H2,21,22,24)/t12-,13+,16-/m0/s1
SMILES: CC[C@H]1[C@@](/C=C(/C(=O)[C@@H](C[C@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)OC(=O)C3=CC=CC=C3)(C)OC)C)\C)(C)O
InChI: InChI=1S/C37H55NO10/c1-12-28-36(7,43)19-21(2)29(39)22(3)20-37(8,44-11)32(24(5)30(40)25(6)33(41)46-28)48-35-31(27(38(9)10)18-23(4)45-35)47-34(42)26-16-14-13-15-17-26/h13-17,19,22-25,27-28,31-32,35,43H,12,18,20H2,1-11H3/b21-19+/t22-,23-,24+,25-,27+,28+,31-,32-,35+,36+,37+/m1/s1
SMILES: COC1=CC(=C(C=C1)OC)[C@@H]2[C@H]3CCCC[C@@]3(CCN2C(=O)C4=CC=CC=C4Cl)O
InChI: InChI=1S/C24H28ClNO4/c1-29-16-10-11-21(30-2)18(15-16)22-19-8-5-6-12-24(19,28)13-14-26(22)23(27)17-7-3-4-9-20(17)25/h3-4,7,9-11,15,19,22,28H,5-6,8,12-14H2,1-2H3/t19-,22-,24+/m1/s1
SMILES: CC1=CC=CC=C1N2C(=O)C3=C(C2=O)C=C(C=C3)C(=O)N4CCC[C@H]5[C@@H]4CCCC5
InChI: InChI=1S/C25H26N2O3/c1-16-7-2-4-10-21(16)27-24(29)19-13-12-18(15-20(19)25(27)30)23(28)26-14-6-9-17-8-3-5-11-22(17)26/h2,4,7,10,12-13,15,17,22H,3,5-6,8-9,11,14H2,1H3/t17-,22-/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)CN2CC3=CC=CC=C3C[C@@H]2C(=O)OC
InChI: InChI=1S/C20H28N2O3/c1-14-7-3-6-10-17(14)21-19(23)13-22-12-16-9-5-4-8-15(16)11-18(22)20(24)25-2/h4-5,8-9,14,17-18H,3,6-7,10-13H2,1-2H3,(H,21,23)/t14-,17-,18-/m1/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[N+](=O)[O-])C)O[N+](=O)[O-])C
InChI: InChI=1S/C25H32N2O10/c1-4-5-21-35-20-11-17-16-7-6-14-10-15(28)8-9-23(14,2)22(16)18(37-27(32)33)12-24(17,3)25(20,36-21)19(29)13-34-26(30)31/h8-10,16-18,20-22H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](CO[C@@H]([C@H]1[Se]C2=CC=CC=C2)OCCOC(=O)C3=CC=CC=C3)OCC4=CC=C(C=C4)OC
InChI: InChI=1S/C34H44O7SeSi/c1-34(2,3)43(5,6)41-30-29(39-23-25-17-19-27(36-4)20-18-25)24-40-33(31(30)42-28-15-11-8-12-16-28)38-22-21-37-32(35)26-13-9-7-10-14-26/h7-20,29-31,33H,21-24H2,1-6H3/t29-,30+,31+,33+/m1/s1
SMILES: CCCCCC1(O[C@@H]2C=C(C[C@H]([C@@H]2O1)OC(=O)C3=CC=CC(=C3)C=CCO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)C(=O)NCC5=CC(=CC=C5)C(=O)NCCO)CCCCC
InChI: InChI=1S/C44H60N2O13/c1-3-5-7-17-44(18-8-6-4-2)58-34-25-32(41(53)46-26-29-13-10-15-30(23-29)40(52)45-19-20-47)24-33(39(34)59-44)56-42(54)31-16-9-12-28(22-31)14-11-21-55-43-38(51)37(50)36(49)35(27-48)57-43/h9-16,22-23,25,33-39,43,47-51H,3-8,17-21,24,26-27H2,1-2H3,(H,45,52)(H,46,53)/t33-,34-,35-,36+,37+,38-,39+,43+/m1/s1
SMILES: C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)OCC2=CC=CC=C2)O)O)O
InChI: InChI=1S/C13H18O5/c14-9-6-10(15)13(12(17)11(9)16)18-7-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10+,11+,12-,13-/m0/s1
SMILES: CC(=O)N1[C@H]([C@H]1C(=O)OCC2=CC=CC=C2)[C@@H](COC)O
InChI: InChI=1S/C15H19NO5/c1-10(17)16-13(12(18)9-20-2)14(16)15(19)21-8-11-6-4-3-5-7-11/h3-7,12-14,18H,8-9H2,1-2H3/t12-,13+,14+,16?/m1/s1
SMILES: COC[C@H]1[C@@H](OC(=O)[C@H](CCC=CC[C@@H](C(=O)N1)CC(=O)NCCOCCO)CC2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C32H42N2O7/c1-39-23-28-30(25-13-7-3-8-14-25)41-32(38)27(21-24-11-5-2-6-12-24)16-10-4-9-15-26(31(37)34-28)22-29(36)33-17-19-40-20-18-35/h2-9,11-14,26-28,30,35H,10,15-23H2,1H3,(H,33,36)(H,34,37)/t26-,27-,28+,30+/m1/s1
SMILES: C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@@H]([C@@H]([C@H]2O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O)O
InChI: InChI=1S/C15H26O13/c16-1-5-7(18)10(21)15(26-5)28-12-4(17)2-25-14(11(12)22)27-6-3-24-13(23)9(20)8(6)19/h4-23H,1-3H2/t4-,5+,6-,7+,8+,9-,10-,11-,12+,13+,14+,15+/m1/s1
SMILES: CC1=CC2=C(C=C1Cl)C(=CC(=O)O2)COC(=O)C[C@@H]3C[C@H]4CC[C@@H]3C4
InChI: InChI=1S/C20H21ClO4/c1-11-4-18-16(9-17(11)21)15(8-20(23)25-18)10-24-19(22)7-14-6-12-2-3-13(14)5-12/h4,8-9,12-14H,2-3,5-7,10H2,1H3/t12-,13+,14-/m0/s1
SMILES: CCCCCCCCCCCCNC(=O)OC1=CC2=C(C=C1)O[C@@]3([C@H](CC(=NOCC4=CC=C(C=C4)[N+](=O)[O-])C5=C[C@@H]([C@H]([C@H]2[C@@H]53)CCCCO)CCCCO)SCCC6=CC=NC=C6)OCC=C
InChI: InChI=1S/C54H74N4O9S/c1-3-5-6-7-8-9-10-11-12-15-29-56-53(61)66-44-24-25-49-47(37-44)51-45(19-14-17-33-60)42(18-13-16-32-59)36-46-48(57-65-39-41-20-22-43(23-21-41)58(62)63)38-50(54(67-49,52(46)51)64-34-4-2)68-35-28-40-26-30-55-31-27-40/h4,20-27,30-31,36-37,42,45,50-52,59-60H,2-3,5-19,28-29,32-35,38-39H2,1H3,(H,56,61)/t42-,45+,50-,51+,52+,54+/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@@H]1C)NC(=O)CSC2=CC3=C(C=C2)OCCO3
InChI: InChI=1S/C18H25NO3S/c1-12-4-3-5-15(13(12)2)19-18(20)11-23-14-6-7-16-17(10-14)22-9-8-21-16/h6-7,10,12-13,15H,3-5,8-9,11H2,1-2H3,(H,19,20)/t12-,13-,15+/m1/s1
SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O
InChI: InChI=1S/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14-,15+,16-/m1/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O[Si](C)(C)C)C)C)O[Si](C)(C)C)O
InChI: InChI=1S/C26H42O8Si2/c1-13-10-16(27)21(33-35(4,5)6)24(3)15(13)11-17-25-12-31-26(23(24)25,34-36(7,8)9)20(29)14(2)18(25)19(28)22(30)32-17/h10,14-15,17-21,23,28-29H,11-12H2,1-9H3/t14-,15+,17-,18-,19-,20-,21-,23-,24-,25+,26-/m1/s1
SMILES: C/C(=C\CC/C(=C/C[C@]1([C@@H](CCC1=O)CC(=O)OC)C)/C)/CCS(=O)(=O)C2=CC=CC=C2
InChI: InChI=1S/C26H36O5S/c1-20(15-17-26(3)22(13-14-24(26)27)19-25(28)31-4)9-8-10-21(2)16-18-32(29,30)23-11-6-5-7-12-23/h5-7,10-12,15,22H,8-9,13-14,16-19H2,1-4H3/b20-15+,21-10+/t22-,26-/m0/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)O)CO)O)O)O)O)O
InChI: InChI=1S/C38H48O20/c1-13(2)4-9-17-19(53-37-31(51)28(48)24(44)20(11-39)54-37)10-18(42)22-26(46)34(32(56-33(17)22)15-5-7-16(41)8-6-15)57-38-35(29(49)25(45)21(12-40)55-38)58-36-30(50)27(47)23(43)14(3)52-36/h4-8,10,14,20-21,23-25,27-31,35-45,47-51H,9,11-12H2,1-3H3/t14-,20+,21+,23-,24+,25+,27+,28-,29-,30+,31+,35+,36-,37+,38-/m0/s1
SMILES: COC1=C(C=CC(=C1)O)[C@@H]2[C@H]3[C@@H](C[C@@H]4C2=CC[C@H]5[C@@H]4C(=O)N(C5=O)C6=CC(=C(C=C6)C(=O)O)O)C(=O)N(C3=O)C7=CC(=C(C=C7)C(=O)O)O
InChI: InChI=1S/C35H28N2O12/c1-49-26-12-16(38)4-7-20(26)27-17-8-9-21-28(32(43)36(30(21)41)14-2-5-18(34(45)46)24(39)10-14)22(17)13-23-29(27)33(44)37(31(23)42)15-3-6-19(35(47)48)25(40)11-15/h2-8,10-12,21-23,27-29,38-40H,9,13H2,1H3,(H,45,46)(H,47,48)/t21-,22+,23+,27+,28-,29+/m0/s1
SMILES: C1[C@@H]2[C@H]3[C@@H]([C@@H](C1=O)C4=CC=CC=C24)C(=O)N(C3=O)C5=CC(=CC(=C5)Cl)Cl
InChI: InChI=1S/C20H13Cl2NO3/c21-9-5-10(22)7-11(6-9)23-19(25)17-14-8-15(24)16(18(17)20(23)26)13-4-2-1-3-12(13)14/h1-7,14,16-18H,8H2/t14-,16+,17-,18+/m0/s1
SMILES: C1[C@@H]2[C@@H](C(=O)O1)N(C(=O)N2CC3=CC=CC=C3)CC4=CC=CC=C4
InChI: InChI=1S/C19H18N2O3/c22-18-17-16(13-24-18)20(11-14-7-3-1-4-8-14)19(23)21(17)12-15-9-5-2-6-10-15/h1-10,16-17H,11-13H2/t16-,17+/m1/s1
SMILES: C[N+]1([C@H]([C@H]([C@@H]([C@@H]1COC)OC)OC)COC)CCO.[I-]
InChI: InChI=1S/C13H28NO5.HI/c1-14(6-7-15)10(8-16-2)12(18-4)13(19-5)11(14)9-17-3;/h10-13,15H,6-9H2,1-5H3;1H/q+1;/p-1/t10-,11-,12+,13+;/m0./s1