EdisonScientific/glyph-datasets huggingface dataset:
SMILES: COCCOC(=O)N1C2=C(C=C(C=C2)I)[C@@]3(C1=O)[C@H]([C@@H]4C(=O)O[C@H]([C@H](N4[C@H]3C5=CC(=CC=C5)OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)OCC=C
InChI: InChI=1S/C42H39IN2O10/c1-3-20-53-38(47)33-35-39(48)55-36(27-13-8-5-9-14-27)34(26-11-6-4-7-12-26)45(35)37(28-15-10-16-30(24-28)52-21-19-46)42(33)31-25-29(43)17-18-32(31)44(40(42)49)41(50)54-23-22-51-2/h3-18,24-25,33-37,46H,1,19-23H2,2H3/t33-,34-,35-,36+,37+,42-/m1/s1
SMILES: CCC1=C(N=C(C(=N1)N[C@H]2[C@H](CC3=CC=CC=C23)OCC=C)CC)C4=C(C=C(C=C4)Cl)Cl
InChI: InChI=1S/C26H27Cl2N3O/c1-4-13-32-23-14-16-9-7-8-10-18(16)25(23)31-26-22(6-3)29-24(21(5-2)30-26)19-12-11-17(27)15-20(19)28/h4,7-12,15,23,25H,1,5-6,13-14H2,2-3H3,(H,30,31)/t23-,25+/m0/s1
SMILES: C[C@H](CCC1=CC=CC=C1)NC(=O)CCN2C(=O)[C@@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C21H28N2O3/c1-15(11-12-16-7-3-2-4-8-16)22-19(24)13-14-23-20(25)17-9-5-6-10-18(17)21(23)26/h2-4,7-8,15,17-18H,5-6,9-14H2,1H3,(H,22,24)/t15-,17-,18+/m1/s1
SMILES: CC[C@@](C)(C(=O)C[C@@H]1[C@H]([C@@](OC1=O)(C)O)C)C(=O)OC
InChI: InChI=1S/C14H22O6/c1-6-13(3,12(17)19-5)10(15)7-9-8(2)14(4,18)20-11(9)16/h8-9,18H,6-7H2,1-5H3/t8-,9-,13+,14+/m1/s1
SMILES: CC(=O)[C@@]1(CC(=C2[C@]3([C@@H]1N(CC3)CC4=CC=CC=C4)C5=CC=CC=C5N2)C(=O)OC)CCC(=O)OC
InChI: InChI=1S/C29H32N2O5/c1-19(32)28(14-13-24(33)35-2)17-21(26(34)36-3)25-29(22-11-7-8-12-23(22)30-25)15-16-31(27(28)29)18-20-9-5-4-6-10-20/h4-12,27,30H,13-18H2,1-3H3/t27-,28+,29-/m1/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@H]3[C@@H]2C(=O)N(C3=O)/N=C\C4=CC5=C(C=C4)OCO5
InChI: InChI=1S/C17H14N2O4/c20-16-14-10-2-3-11(6-10)15(14)17(21)19(16)18-7-9-1-4-12-13(5-9)23-8-22-12/h1-5,7,10-11,14-15H,6,8H2/b18-7-/t10-,11+,14+,15-
SMILES: CC1(O[C@@H]([C@H](O1)C2=CC(=C(C(=C2C3=CC4=C(C=C3)OCO4)OC)OC)OC)CO)C
InChI: InChI=1S/C22H26O8/c1-22(2)29-17(10-23)19(30-22)13-9-16(24-3)20(25-4)21(26-5)18(13)12-6-7-14-15(8-12)28-11-27-14/h6-9,17,19,23H,10-11H2,1-5H3/t17-,19-/m1/s1
SMILES: CCCCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C(=O)O
InChI: InChI=1S/C22H29NO5S/c1-2-3-10-28-22(27)18-14-6-4-5-7-15(14)29-20(18)23-19(24)16-12-8-9-13(11-12)17(16)21(25)26/h12-13,16-17H,2-11H2,1H3,(H,23,24)(H,25,26)/t12-,13+,16-,17+/m1/s1
SMILES: C[C@]12CC[C@@H]3[C@]4(CCC(C[C@]45C=C[C@@]3([C@@H]1CC[C@]2(CN6CCN(CC6)C7=CC=CC=C7OC)O)C(=C5)C(=O)C8=CC(=C(C=C8)F)F)O)C
InChI: InChI=1S/C40H48F2N2O4/c1-36-13-10-27(45)23-38(36)16-17-40(28(24-38)35(46)26-8-9-29(41)30(42)22-26)33(36)11-14-37(2)34(40)12-15-39(37,47)25-43-18-20-44(21-19-43)31-6-4-5-7-32(31)48-3/h4-9,16-17,22,24,27,33-34,45,47H,10-15,18-21,23,25H2,1-3H3/t27?,33-,34-,36-,37+,38+,39-,40-/m1/s1
SMILES: CCC1=CC=CC=C1NC(=O)CN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C18H20N2O3/c1-2-12-7-3-6-10-15(12)19-16(21)11-20-17(22)13-8-4-5-9-14(13)18(20)23/h3-7,10,13-14H,2,8-9,11H2,1H3,(H,19,21)/t13-,14+
SMILES: CC(C)N(CC1=CC=C(C=C1)OS(=O)(=O)C)C(=O)[C@@H]2C[C@H]2C3=CC=CC=C3
InChI: InChI=1S/C21H25NO4S/c1-15(2)22(14-16-9-11-18(12-10-16)26-27(3,24)25)21(23)20-13-19(20)17-7-5-4-6-8-17/h4-12,15,19-20H,13-14H2,1-3H3/t19-,20+/m0/s1
SMILES: C[Si](C)([C@H]1C=C[C@H]2C[C@@H]1C(=O)N2)C3=CC=CC=C3
InChI: InChI=1S/C15H19NOSi/c1-18(2,12-6-4-3-5-7-12)14-9-8-11-10-13(14)15(17)16-11/h3-9,11,13-14H,10H2,1-2H3,(H,16,17)/t11-,13-,14-/m0/s1
SMILES: C[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)C[C@H](CC3=CC=CC=C3)C(=O)NCC(=O)OCC(C)C
InChI: InChI=1S/C29H40N2O4/c1-21(2)20-35-27(33)17-30-28(34)24(15-23-9-6-5-7-10-23)19-31-14-13-29(4,22(3)18-31)25-11-8-12-26(32)16-25/h5-12,16,21-22,24,32H,13-15,17-20H2,1-4H3,(H,30,34)/t22-,24-,29+/m0/s1
SMILES: C1[C@H]2[C@H](C(=O)N(C2=O)C3=CC=C(C=C3)OC4=CC=CC=C4)N=N1
InChI: InChI=1S/C17H13N3O3/c21-16-14-10-18-19-15(14)17(22)20(16)11-6-8-13(9-7-11)23-12-4-2-1-3-5-12/h1-9,14-15H,10H2/t14-,15+/m0/s1
SMILES: CC(C)(C)C1=CC=C(C=C1)[C@@H]2C[C@H]2C(=O)N/N=C\C3=CC=CC=C3OCC(=O)O
InChI: InChI=1S/C23H26N2O4/c1-23(2,3)17-10-8-15(9-11-17)18-12-19(18)22(28)25-24-13-16-6-4-5-7-20(16)29-14-21(26)27/h4-11,13,18-19H,12,14H2,1-3H3,(H,25,28)(H,26,27)/b24-13-/t18-,19+/m0/s1
SMILES: C[C@@H]1[C@H](S[C@H](CC1=O)C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C18H18OS/c1-13-16(19)12-17(14-8-4-2-5-9-14)20-18(13)15-10-6-3-7-11-15/h2-11,13,17-18H,12H2,1H3/t13-,17+,18-/m0/s1
SMILES: C[C@@H]1[C@H]([C@@H](O1)CI)C(=O)N2[C@H](COC2=O)C(C)C
InChI: InChI=1S/C12H18INO4/c1-6(2)8-5-17-12(16)14(8)11(15)10-7(3)18-9(10)4-13/h6-10H,4-5H2,1-3H3/t7-,8-,9+,10-/m1/s1
SMILES: CC(=O)O[C@@H]1[C@H]([C@@H]2[C@]([C@H](CCC2(C)C)O)([C@@]3([C@@]1(O[C@@](CC3=O)(C)C=C)C)O)C)O
InChI: InChI=1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17+,19-,20-,21+,22-/m0/s1
SMILES: COC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)OC)CCCCC4=CC=CC=C4
InChI: InChI=1S/C27H29NO3/c1-30-23-16-12-21(13-17-23)26-25(11-7-6-10-20-8-4-3-5-9-20)27(29)28(26)22-14-18-24(31-2)19-15-22/h3-5,8-9,12-19,25-26H,6-7,10-11H2,1-2H3/t25-,26-/m1/s1
SMILES: CC(=O)C(=C)[C@@H]1C[C@@H]2C3=C(C[C@H]([C@@H]1CO)N2C)C4=CC=CC=C4N3C
InChI: InChI=1S/C21H26N2O2/c1-12(13(2)25)15-9-20-21-16(10-19(22(20)3)17(15)11-24)14-7-5-6-8-18(14)23(21)4/h5-8,15,17,19-20,24H,1,9-11H2,2-4H3/t15-,17+,19+,20+/m0/s1
SMILES: CC1([C@H]2CC[C@H]([C@@H]1C2)CN([C@@H]3CC(=C[C@@H]([C@H]3O)OC4=CC=CC=C4I)C(=O)NCCO)C(=O)C5=CC=C(C=C5)C(F)(F)F)C
InChI: InChI=1S/C33H38F3IN2O5/c1-32(2)23-12-9-20(24(32)17-23)18-39(31(43)19-7-10-22(11-8-19)33(34,35)36)26-15-21(30(42)38-13-14-40)16-28(29(26)41)44-27-6-4-3-5-25(27)37/h3-8,10-11,16,20,23-24,26,28-29,40-41H,9,12-15,17-18H2,1-2H3,(H,38,42)/t20-,23-,24-,26+,28-,29-/m0/s1
SMILES: CCCC(=O)OCCC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3([C@H](CC(=O)C4)C)C)C)O
InChI: InChI=1S/C27H44O4/c1-5-7-24(29)31-15-6-12-27(30)14-11-22-21-9-8-19-17-20(28)16-18(2)26(19,4)23(21)10-13-25(22,27)3/h18-19,21-23,30H,5-17H2,1-4H3/t18-,19-,21-,22-,23-,25-,26-,27-/m0/s1
SMILES: CCO[C@H]1[C@@H](CC(=O)O1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)(C)C)NC(=O)C3=C(C(=CC=C3)OC(F)(F)F)Cl
InChI: InChI=1S/C25H31ClF3N3O7/c1-5-37-23-14(12-17(33)38-23)30-21(35)15-9-7-11-32(15)22(36)19(24(2,3)4)31-20(34)13-8-6-10-16(18(13)26)39-25(27,28)29/h6,8,10,14-15,19,23H,5,7,9,11-12H2,1-4H3,(H,30,35)(H,31,34)/t14-,15+,19-,23-/m1/s1
SMILES: CC(=O)C1=C[C@@H]2[C@@H]3CC(=O)S[C@@H]3[C@H]1C(C2=O)(OC)OC
InChI: InChI=1S/C14H16O5S/c1-6(15)7-4-9-8-5-10(16)20-12(8)11(7)14(18-2,19-3)13(9)17/h4,8-9,11-12H,5H2,1-3H3/t8-,9+,11-,12-/m0/s1
SMILES: CCON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OC(=O)NC5=C(C=C(C=C5)OC)OC)CCCCO)CCCCO)OCC=C)SC6=CC=CC=C6
InChI: InChI=1S/C44H54N2O9S/c1-5-24-52-44-40(56-32-15-8-7-9-16-32)28-37(46-53-6-2)34-25-29(14-10-12-22-47)33(17-11-13-23-48)41(42(34)44)35-26-31(19-21-38(35)55-44)54-43(49)45-36-20-18-30(50-3)27-39(36)51-4/h5,7-9,15-16,18-21,25-27,29,33,40-42,47-48H,1,6,10-14,17,22-24,28H2,2-4H3,(H,45,49)/t29-,33+,40-,41+,42+,44+/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)CNS(=O)(=O)C5=CC=CC=C5)CSC6=CC=C(C=C6)C(=O)O
InChI: InChI=1S/C39H37NO7S2/c1-26-36(25-48-34-19-17-30(18-20-34)38(42)43)46-39(47-37(26)29-15-13-27(24-41)14-16-29)33-10-6-9-32(22-33)31-8-5-7-28(21-31)23-40-49(44,45)35-11-3-2-4-12-35/h2-22,26,36-37,39-41H,23-25H2,1H3,(H,42,43)/t26-,36+,37+,39+/m1/s1
SMILES: CC1(COC2(C[C@@H]3CC(=O)C([C@@]3(C2)C4=CC=CC=C4)CC=O)OC1)C
InChI: InChI=1S/C21H26O4/c1-19(2)13-24-20(25-14-19)11-16-10-18(23)17(8-9-22)21(16,12-20)15-6-4-3-5-7-15/h3-7,9,16-17H,8,10-14H2,1-2H3/t16-,17?,21-/m0/s1
SMILES: C/C=C/C1=CC(=C(C=C1)OCC(=O)N[C@@H]2CCC[C@H]([C@@H]2C)C)OC
InChI: InChI=1S/C20H29NO3/c1-5-7-16-10-11-18(19(12-16)23-4)24-13-20(22)21-17-9-6-8-14(2)15(17)3/h5,7,10-12,14-15,17H,6,8-9,13H2,1-4H3,(H,21,22)/b7-5+/t14-,15+,17-/m1/s1
SMILES: COC1(C[C@H]2[C@H]3[C@@H]([C@@H](N2C1)C4=CC=C(C=C4)C(=N)N)C(=O)N(C3=O)CC5=CC6=C(C=C5)OCO6)OC
InChI: InChI=1S/C26H28N4O6/c1-33-26(34-2)10-17-20-21(22(30(17)12-26)15-4-6-16(7-5-15)23(27)28)25(32)29(24(20)31)11-14-3-8-18-19(9-14)36-13-35-18/h3-9,17,20-22H,10-13H2,1-2H3,(H3,27,28)/t17-,20-,21-,22-/m0/s1
SMILES: C[C@]12C/C(=C\CO)/[C@H]3[C@H]([C@@H]1CCC24OCCO4)CCC5=C3C=CC(=C5)O[Si](C6=CC=CC=C6)(C7=CC=CC=C7)C(C)(C)C
InChI: InChI=1S/C38H46O4Si/c1-36(2,3)43(30-11-7-5-8-12-30,31-13-9-6-10-14-31)42-29-16-18-32-27(25-29)15-17-33-34-19-21-38(40-23-24-41-38)37(34,4)26-28(20-22-39)35(32)33/h5-14,16,18,20,25,33-35,39H,15,17,19,21-24,26H2,1-4H3/b28-20+/t33-,34-,35+,37-/m0/s1
SMILES: C[C@@H](C1=CC=C(C=C1)N2C=CN=C2)N[C@@H]3C[C@@H]4[C@H]3C=CC4
InChI: InChI=1S/C18H21N3/c1-13(20-18-11-15-3-2-4-17(15)18)14-5-7-16(8-6-14)21-10-9-19-12-21/h2,4-10,12-13,15,17-18,20H,3,11H2,1H3/t13-,15+,17+,18+/m0/s1
SMILES: C[NH+](C)C[C@H]1CCCC[C@@H]1OC(=O)/C=C/C2=CC=C(C=C2)OC
InChI: InChI=1S/C19H27NO3/c1-20(2)14-16-6-4-5-7-18(16)23-19(21)13-10-15-8-11-17(22-3)12-9-15/h8-13,16,18H,4-7,14H2,1-3H3/p+1/b13-10+/t16-,18+/m1/s1
SMILES: CN(C)C1=CC=C(C=C1)C2=NC(=NC=C2)N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=S)NC5=CC=CC=C5
InChI: InChI=1S/C25H28N6O2S/c1-31(2)18-10-8-16(9-11-18)19-12-13-26-24(28-19)29-20-14-32-23-21(15-33-22(20)23)30-25(34)27-17-6-4-3-5-7-17/h3-13,20-23H,14-15H2,1-2H3,(H,26,28,29)(H2,27,30,34)/t20-,21-,22+,23+/m0/s1
SMILES: CC[Si](CC)(CC)OCC(=O)[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/C27H44O4Si/c1-6-32(7-2,8-3)31-18-24(29)27(30)16-13-23-21-10-9-19-17-20(28)11-14-25(19,4)22(21)12-15-26(23,27)5/h17,21-23,30H,6-16,18H2,1-5H3/t21-,22+,23+,25+,26+,27+/m1/s1
SMILES: CCCOC1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H](N(O[C@@H]3C2=O)[C@@H](CC(=O)[O-])C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C29H28N2O6/c1-2-17-36-22-15-13-21(14-16-22)30-28(34)25-26(20-11-7-4-8-12-20)31(37-27(25)29(30)35)23(18-24(32)33)19-9-5-3-6-10-19/h3-16,23,25-27H,2,17-18H2,1H3,(H,32,33)/p-1/t23-,25-,26-,27-/m0/s1
SMILES: COC1=CC=C(C=C1)N2[C@H]([C@H](C2=O)N)/C=C/C3=CC=CC=C3
InChI: InChI=1S/C18H18N2O2/c1-22-15-10-8-14(9-11-15)20-16(17(19)18(20)21)12-7-13-5-3-2-4-6-13/h2-12,16-17H,19H2,1H3/b12-7+/t16-,17+/m0/s1
SMILES: CC[NH+](CC)CC.CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@H]([C@H]2OC(=O)C3=CC=CC=C3)N=[N+]=[N-])O[P+](=O)[O-])COC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C34H36N3O18P.C6H15N/c1-17(38)46-15-23-27(48-18(2)39)29(49-19(3)40)30(50-20(4)41)34(52-23)54-26-24(16-47-31(42)21-11-7-5-8-12-21)51-33(55-56(44)45)25(36-37-35)28(26)53-32(43)22-13-9-6-10-14-22;1-4-7(5-2)6-3/h5-14,23-30,33-34H,15-16H2,1-4H3;4-6H2,1-3H3/p+1/t23-,24-,25+,26-,27+,28-,29+,30-,33?,34+;/m1./s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2[C@H]([C@@H]([C@@H](O2)O)O)O
InChI: InChI=1S/C12H16O7S/c1-7-2-4-8(5-3-7)20(16,17)18-6-9-10(13)11(14)12(15)19-9/h2-5,9-15H,6H2,1H3/t9-,10-,11+,12-/m1/s1
SMILES: CN1C(=O)N([C@@]2([C@@]1(NN3C(=O)CSC3=N2)C4=CC=CC=C4)C5=CC=CC=C5)C
InChI: InChI=1S/C20H19N5O2S/c1-23-18(27)24(2)20(15-11-7-4-8-12-15)19(23,14-9-5-3-6-10-14)21-17-25(22-20)16(26)13-28-17/h3-12,22H,13H2,1-2H3/t19-,20-/m1/s1
SMILES: C[C@H]1CC[C@]23[C@H]([C@]1(C)CCC4=CC(=O)OC4)CC[C@H]5[C@@]2(O5)C(OC3O)OC
InChI: InChI=1S/C21H30O6/c1-12-6-9-20-14(19(12,2)8-7-13-10-16(22)25-11-13)4-5-15-21(20,27-15)18(24-3)26-17(20)23/h10,12,14-15,17-18,23H,4-9,11H2,1-3H3/t12-,14-,15-,17?,18?,19+,20+,21+/m0/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1CN3C4=CC=CC5=C4C(=CC=C5)S3(=O)=O)C(=O)O)[C@@H](C)O
InChI: InChI=1S/C21H20N2O6S/c1-10-13(19(21(26)27)23-18(10)16(11(2)24)20(23)25)9-22-14-7-3-5-12-6-4-8-15(17(12)14)30(22,28)29/h3-8,10-11,16,18,24H,9H2,1-2H3,(H,26,27)/t10-,11+,16+,18+/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)NC(=O)[C@H](C)OC(=O)C)CN(C)[C@@H](C)C4=CC=CC=C4
InChI: InChI=1S/C33H40N2O6/c1-21-30(19-35(5)22(2)26-10-7-6-8-11-26)40-33(41-31(21)27-16-14-25(20-36)15-17-27)28-12-9-13-29(18-28)34-32(38)23(3)39-24(4)37/h6-18,21-23,30-31,33,36H,19-20H2,1-5H3,(H,34,38)/t21-,22-,23-,30+,31+,33+/m0/s1
SMILES: CC#C[C@@]1([C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=C3CCC(=C)C4)C)C)C)O
InChI: InChI=1S/C24H34O/c1-6-10-24(25)17(4)14-21-22-16(3)13-18-12-15(2)7-8-19(18)20(22)9-11-23(21,24)5/h16-17,20-22,25H,2,7-9,11-14H2,1,3-5H3/t16-,17-,20-,21+,22-,23+,24+/m1/s1
SMILES: C1CCC(CC1)SC2=CCC[C@H]([C@@H](C2)C3=CC=CC=C3)P(=O)(C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C31H35OPS/c32-33(26-16-7-2-8-17-26,27-18-9-3-10-19-27)31-23-13-22-29(34-28-20-11-4-12-21-28)24-30(31)25-14-5-1-6-15-25/h1-3,5-10,14-19,22,28,30-31H,4,11-13,20-21,23-24H2/t30-,31+/m0/s1
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)OC(=O)C)C(=O)OC)C(=O)OCC2=CC=CC=C2
InChI: InChI=1S/C46H70N2O16/c1-8-9-10-11-12-13-14-15-16-17-18-19-23-26-40(54)48-37(44(55)59-28-36-24-21-20-22-25-36)29-60-46(45(56)57-7)27-38(61-33(4)51)41(47-31(2)49)43(64-46)42(63-35(6)53)39(62-34(5)52)30-58-32(3)50/h20-22,24-25,37-39,41-43H,8-19,23,26-30H2,1-7H3,(H,47,49)(H,48,54)/t37-,38-,39+,41+,42+,43+,46+/m0/s1
SMILES: COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3[C@H](C(=O)N(C3=O)C4=CC=CC=C4)ON2C5=CC=CC=C5
InChI: InChI=1S/C26H24N2O6/c1-31-19-14-16(15-20(32-2)23(19)33-3)22-21-24(34-28(22)18-12-8-5-9-13-18)26(30)27(25(21)29)17-10-6-4-7-11-17/h4-15,21-22,24H,1-3H3/t21-,22-,24+/m0/s1
SMILES: COC1=CC=C(C=C1)[C@@]23[C@@H](C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]2C6=C(C7=CC=CC=C7C=C6)O)C(=O)N(C5=O)C8=CC=CC(=C8)C(=O)O)C(=O)N(C3=O)NC9=C(C=C(C=C9)Cl)Cl
InChI: InChI=1S/C44H33Cl2N3O8/c1-57-27-13-10-24(11-14-27)44-33(40(52)49(43(44)56)47-35-18-12-25(45)20-34(35)46)21-32-29(37(44)31-15-9-22-5-2-3-8-28(22)38(31)50)16-17-30-36(32)41(53)48(39(30)51)26-7-4-6-23(19-26)42(54)55/h2-16,18-20,30,32-33,36-37,47,50H,17,21H2,1H3,(H,54,55)/t30-,32+,33-,36-,37+,44+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C([C@@H]2O)Cl)CC[C@@H]4[C@@]3(C[C@@H]5[C@H](C4)S5)C
InChI: InChI=1S/C20H29ClOS/c1-19-8-7-14-12(13(19)5-6-15(21)18(19)22)4-3-11-9-16-17(23-16)10-20(11,14)2/h6,11-14,16-18,22H,3-5,7-10H2,1-2H3/t11-,12-,13-,14-,16-,17+,18-,19-,20-/m0/s1
SMILES: C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H]2[C@H](C3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N[C@@H](C(=O)N1)C)N(C2=O)C)OC)O)C)C)CC5=CC=C(C=C5)OC
InChI: InChI=1S/C40H48N6O10/c1-21-35(48)41-22(2)36(49)44-29(18-24-8-13-27(54-6)14-9-24)37(50)43-23(3)39(52)46(5)33-34(47)26-11-15-28(16-12-26)56-32-20-25(10-17-31(32)55-7)19-30(38(51)42-21)45(4)40(33)53/h8-17,20-23,29-30,33-34,47H,18-19H2,1-7H3,(H,41,48)(H,42,51)(H,43,50)(H,44,49)/t21-,22+,23+,29+,30+,33+,34+/m1/s1
SMILES: CC1=NOC(=N1)[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=C(N=C43)NC5CCCC5)N)O)O
InChI: InChI=1S/C17H22N8O4/c1-7-20-15(29-24-7)12-10(26)11(27)16(28-12)25-6-19-9-13(18)22-17(23-14(9)25)21-8-4-2-3-5-8/h6,8,10-12,16,26-27H,2-5H2,1H3,(H3,18,21,22,23)/t10-,11+,12-,16+/m0/s1
SMILES: CN1C(=O)[C@@]2(C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]([C@@]2(C1=O)Cl)C5=C(C=C(C=C5)OCC6=CC=CC=C6)O)C(=O)N(C4=O)N(C)C7=C(C=CC(=N7)C(F)(F)F)Cl)Cl
InChI: InChI=1S/C35H28Cl3F3N4O6/c1-43-31(49)33(37)15-22-19(27(34(33,38)32(43)50)20-9-8-18(14-24(20)46)51-16-17-6-4-3-5-7-17)10-11-21-26(22)30(48)45(29(21)47)44(2)28-23(36)12-13-25(42-28)35(39,40)41/h3-10,12-14,21-22,26-27,46H,11,15-16H2,1-2H3/t21-,22+,26-,27+,33+,34-/m0/s1
SMILES: C[C@H](C1=CC=CC=C1)NC(=O)N2C3=C(C=C(C=C3)C#CCNC(=O)N)[C@@]4(C2=O)[C@H]([C@@H]5C(=O)O[C@H]([C@H](N5[C@H]4C6=CC(=CC=C6)OCCO)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)NC9=CC=C(C=C9)N1CCOCC1
InChI: InChI=1S/C58H55N7O9/c1-37(39-14-5-2-6-15-39)61-57(71)64-47-27-22-38(13-12-28-60-56(59)70)35-46(47)58(55(64)69)48(53(67)62-43-23-25-44(26-24-43)63-29-32-72-33-30-63)50-54(68)74-51(41-18-9-4-10-19-41)49(40-16-7-3-8-17-40)65(50)52(58)42-20-11-21-45(36-42)73-34-31-66/h2-11,14-27,35-37,48-52,66H,28-34H2,1H3,(H,61,71)(H,62,67)(H3,59,60,70)/t37-,48-,49-,50-,51+,52+,58-/m1/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CN(CCC3=CC=CS3)C[C@@H](CO)O)O)C4=C(C=C(C[C@H](CC1)O)C=C4)C(=O)CC5=C(C=CC=C5Cl)F)C
InChI: InChI=1S/C39H49ClFNO5S/c1-26-6-4-16-38(2)34(14-17-39(38,47)25-42(23-29(45)24-43)18-15-30-7-5-19-48-30)31-13-11-27(20-28(44)12-10-26)21-32(31)37(46)22-33-35(40)8-3-9-36(33)41/h3,5-9,11,13,19,21,28-29,34,43-45,47H,4,10,12,14-18,20,22-25H2,1-2H3/t28-,29-,34-,38-,39+/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2C(C=C4[C@@]3(CC[C@@H](C4)O)C)N)C
InChI: InChI=1S/C27H47NO/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(29)15-19(26)16-24(25)28/h16-18,20-25,29H,6-15,28H2,1-5H3/t18-,20+,21-,22+,23+,24?,25?,26+,27-/m1/s1
SMILES: C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O[C@@H]3[C@H](O[C@H]([C@@H]3OC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)N6C=NC7=C(N=CN=C76)N)COC(=O)C8=CC=C(C=C8)S(=O)(=O)F)NC(=O)N2
InChI: InChI=1S/C37H44FN9O11S3/c38-61(53,54)19-11-9-18(10-12-19)35(50)55-13-22-30(57-25(48)7-3-1-5-23-27-20(14-59-23)43-36(51)45-27)31(34(56-22)47-17-42-29-32(39)40-16-41-33(29)47)58-26(49)8-4-2-6-24-28-21(15-60-24)44-37(52)46-28/h9-12,16-17,20-24,27-28,30-31,34H,1-8,13-15H2,(H2,39,40,41)(H2,43,45,51)(H2,44,46,52)/t20-,21-,22+,23-,24-,27-,28-,30+,31+,34+/m0/s1
SMILES: C1C[C@H]2[C@H]3[C@@H]([C@@H](N2C1)C4=CC(=C(C(=C4)F)C(=N)N)F)C(=O)N(C3=O)CC5=CC=C(C=C5)F
InChI: InChI=1S/C23H21F3N4O2/c24-13-5-3-11(4-6-13)10-30-22(31)18-16-2-1-7-29(16)20(19(18)23(30)32)12-8-14(25)17(21(27)28)15(26)9-12/h3-6,8-9,16,18-20H,1-2,7,10H2,(H3,27,28)/t16-,18-,19-,20-/m0/s1
SMILES: C1[C@H]([C@H]([C@@H]2[C@@H]([C@@H](CN2C1=O)O)O)O)CCOCC3=CC=CC=C3
InChI: InChI=1S/C17H23NO5/c19-13-9-18-14(20)8-12(16(21)15(18)17(13)22)6-7-23-10-11-4-2-1-3-5-11/h1-5,12-13,15-17,19,21-22H,6-10H2/t12-,13-,15-,16-,17-/m1/s1
SMILES: CCN1C(=CC(=C1C)C(=O)OCC(=O)NC(=O)N[C@H]2CCCC[C@H]2C)C
InChI: InChI=1S/C19H29N3O4/c1-5-22-13(3)10-15(14(22)4)18(24)26-11-17(23)21-19(25)20-16-9-7-6-8-12(16)2/h10,12,16H,5-9,11H2,1-4H3,(H2,20,21,23,25)/t12-,16+/m1/s1
SMILES: COC1=CC(=C(C=C1)OC)C(=O)COC(=O)CN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C20H21NO7/c1-26-12-7-8-17(27-2)15(9-12)16(22)11-28-18(23)10-21-19(24)13-5-3-4-6-14(13)20(21)25/h3-4,7-9,13-14H,5-6,10-11H2,1-2H3/t13-,14+
SMILES: CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@H]5[C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@@H](NC(=O)CCCCCSCCCCCC(=O)O5)C6=CC=CC=C6)O)O)(CO4)OC(=O)C)O)C)O
InChI: InChI=1S/C43H59NO13S/c1-24-27-22-43(53)38(36-41(5,37(51)34(49)32(24)40(43,3)4)28(46)21-29-42(36,23-54-29)57-25(2)45)56-31(48)18-12-8-14-20-58-19-13-7-11-17-30(47)44-33(35(50)39(52)55-27)26-15-9-6-10-16-26/h6,9-10,15-16,27-29,33-36,38,46,49-50,53H,7-8,11-14,17-23H2,1-5H3,(H,44,47)/t27-,28-,29+,33-,34+,35+,36-,38-,41+,42-,43+/m0/s1
SMILES: CC(C)C1=C2C3=CC(O[C@H]([C@@]3(CC[C@]2(CC1)C)C)CCCO[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C(C)(C)C)O
InChI: InChI=1S/C36H50O3Si/c1-26(2)29-20-21-35(6)22-23-36(7)30(33(29)35)25-32(37)39-31(36)19-14-24-38-40(34(3,4)5,27-15-10-8-11-16-27)28-17-12-9-13-18-28/h8-13,15-18,25-26,31-32,37H,14,19-24H2,1-7H3/t31-,32?,35+,36+/m0/s1
SMILES: C[C@]12CC[C@@H](CC1=C[C@@H]([C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)F)C)O)O
InChI: InChI=1S/C19H27FO3/c1-18-5-3-11(21)7-10(18)8-15(22)16-12(18)4-6-19(2)13(16)9-14(20)17(19)23/h8,11-16,21-22H,3-7,9H2,1-2H3/t11-,12-,13-,14+,15-,16+,18-,19-/m0/s1
SMILES: C1=CC(=CC=C1CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CSCCO)O)O)[N+](=O)[O-]
InChI: InChI=1S/C19H22N6O6S/c26-5-6-32-8-13-15(27)16(28)19(31-13)24-10-23-14-17(21-9-22-18(14)24)20-7-11-1-3-12(4-2-11)25(29)30/h1-4,9-10,13,15-16,19,26-28H,5-8H2,(H,20,21,22)/t13-,15-,16-,19-/m1/s1
SMILES: C[C@@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@@H]2[C@@H](C[C@H]4[C@@]3(CCCC4)C)O)C
InChI: InChI=1S/C24H40O3/c1-15(7-10-21(26)27)17-8-9-18-22-19(11-13-24(17,18)3)23(2)12-5-4-6-16(23)14-20(22)25/h15-20,22,25H,4-14H2,1-3H3,(H,26,27)/p-1/t15-,16-,17+,18+,19-,20+,22+,23-,24+/m0/s1
SMILES: C1C[C@@]2(CC/C(=C\C3=CC=CC=C3)/C(=O)[C@]24CCCO4)OC1
InChI: InChI=1S/C19H22O3/c20-17-16(14-15-6-2-1-3-7-15)8-11-18(9-4-12-21-18)19(17)10-5-13-22-19/h1-3,6-7,14H,4-5,8-13H2/b16-14+/t18-,19+/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)/C(=C/C2=C(C=C(C=C2)Cl)Cl)/C#N
InChI: InChI=1S/C17H18Cl2N2O/c1-11-4-2-3-5-16(11)21-17(22)13(10-20)8-12-6-7-14(18)9-15(12)19/h6-9,11,16H,2-5H2,1H3,(H,21,22)/b13-8+/t11-,16+/m1/s1
SMILES: CC1(O[C@@H]2[C@H](CO[C@@H]([C@H]2O1)OCC3=CC=CC=C3)OS(=O)(=O)N4C=CN=C4)C
InChI: InChI=1S/C18H22N2O7S/c1-18(2)25-15-14(27-28(21,22)20-9-8-19-12-20)11-24-17(16(15)26-18)23-10-13-6-4-3-5-7-13/h3-9,12,14-17H,10-11H2,1-2H3/t14-,15+,16-,17-/m0/s1
SMILES: COC1=CC=CC(=C1OC)[C@@H]2[C@H](N3[C@@H](C24C(=O)C5=CC=CC=C5C4=O)C=CC6=C3C=CC(=C6)Cl)C(=O)C7=CC=CC=C7
InChI: InChI=1S/C35H26ClNO5/c1-41-27-14-8-13-25(32(27)42-2)29-30(31(38)20-9-4-3-5-10-20)37-26-17-16-22(36)19-21(26)15-18-28(37)35(29)33(39)23-11-6-7-12-24(23)34(35)40/h3-19,28-30H,1-2H3/t28-,29-,30+/m1/s1
SMILES: C[C@@]12C[C@H]3CC[C@H]3[C@@]1([C@H](O[C@H]4[C@H]2O[C@@H](OC4)C5=CC=CC=C5)OC)O
InChI: InChI=1S/C20H26O5/c1-19-10-13-8-9-14(13)20(19,21)18(22-2)24-15-11-23-17(25-16(15)19)12-6-4-3-5-7-12/h3-7,13-18,21H,8-11H2,1-2H3/t13-,14-,15-,16-,17-,18+,19+,20+/m1/s1
SMILES: CCOC(=O)N(CC1=C(C=C(C=C1)OC)OC)C[C@@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@]35C=C[C@@]6([C@@]4(CCC(C6)O)C)C=C5C(=O)C7=CC=C(S7)C)C)O
InChI: InChI=1S/C40H51NO7S/c1-7-48-35(44)41(23-26-9-10-28(46-5)20-30(26)47-6)24-39(45)17-14-33-37(39,4)16-13-32-36(3)15-12-27(42)21-38(36)18-19-40(32,33)29(22-38)34(43)31-11-8-25(2)49-31/h8-11,18-20,22,27,32-33,42,45H,7,12-17,21,23-24H2,1-6H3/t27?,32-,33-,36-,37+,38+,39-,40-/m1/s1
SMILES: CCOC1=CC=C(C=C1)C(=O)CCC(=O)N[C@H]2CCC[C@@H]([C@@H]2C)C
InChI: InChI=1S/C20H29NO3/c1-4-24-17-10-8-16(9-11-17)19(22)12-13-20(23)21-18-7-5-6-14(2)15(18)3/h8-11,14-15,18H,4-7,12-13H2,1-3H3,(H,21,23)/t14-,15-,18-/m0/s1
SMILES: C[C@@H]1[C@H](OCCN1C(=O)C2=C(ON=C2C3=CC=CC=C3Cl)C)C4=CC=CC=C4
InChI: InChI=1S/C22H21ClN2O3/c1-14-21(16-8-4-3-5-9-16)27-13-12-25(14)22(26)19-15(2)28-24-20(19)17-10-6-7-11-18(17)23/h3-11,14,21H,12-13H2,1-2H3/t14-,21+/m1/s1
SMILES: CC(=O)NC1=CC2=C3C(=C1)[C@H]4C=CC[C@@H]4[C@@H](N3C[C@@H]5[C@@H]2C=CC5)C6=CC=C(C=C6)F
InChI: InChI=1S/C26H25FN2O/c1-15(30)28-19-12-23-20-5-2-4-17(20)14-29-25(16-8-10-18(27)11-9-16)22-7-3-6-21(22)24(13-19)26(23)29/h2-3,5-6,8-13,17,20-22,25H,4,7,14H2,1H3,(H,28,30)/t17-,20+,21+,22+,25+/m1/s1
SMILES: CC1=CC(=C(C=C1)OC2=CC=CC(=C2C#N)C#N)C3=[NH+][C@@H]4C=CC=C[C@H]4N3
InChI: InChI=1S/C22H16N4O/c1-14-9-10-21(27-20-8-4-5-15(12-23)17(20)13-24)16(11-14)22-25-18-6-2-3-7-19(18)26-22/h2-11,18-19H,1H3,(H,25,26)/p+1/t18-,19-/m1/s1
SMILES: CCC1=CC(=CC(=C1)NC(=O)NC[C@@H]2CN(CC[C@H]2NC)CCC3=CC=C(C=C3)F)C4=NN=NN4C
InChI: InChI=1S/C26H35FN8O/c1-4-18-13-20(25-31-32-33-34(25)3)15-23(14-18)30-26(36)29-16-21-17-35(12-10-24(21)28-2)11-9-19-5-7-22(27)8-6-19/h5-8,13-15,21,24,28H,4,9-12,16-17H2,1-3H3,(H2,29,30,36)/t21-,24-/m1/s1
SMILES: CC1=CC(=C(C=C1)N2C(=O)[C@@H]3[C@@H](N(O[C@@H]3C2=O)C4=CC=CC=C4)C5=CC=CC=C5C)C
InChI: InChI=1S/C26H24N2O3/c1-16-13-14-21(18(3)15-16)27-25(29)22-23(20-12-8-7-9-17(20)2)28(31-24(22)26(27)30)19-10-5-4-6-11-19/h4-15,22-24H,1-3H3/t22-,23+,24+/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@H]1C)NC(=O)CN2CCN(CC2)C3=CC=C(C=C3)F
InChI: InChI=1S/C20H30FN3O/c1-15-4-3-5-19(16(15)2)22-20(25)14-23-10-12-24(13-11-23)18-8-6-17(21)7-9-18/h6-9,15-16,19H,3-5,10-14H2,1-2H3,(H,22,25)/t15-,16+,19-/m1/s1
SMILES: C[C@@H]1[C@@H](N([C@@H]([C@H](C1(CC2=CC=CC=C2)O)C)C3=CC=CC=C3)C)C4=CC=CC=C4
InChI: InChI=1S/C27H31NO/c1-20-25(23-15-9-5-10-16-23)28(3)26(24-17-11-6-12-18-24)21(2)27(20,29)19-22-13-7-4-8-14-22/h4-18,20-21,25-26,29H,19H2,1-3H3/t20-,21-,25-,26+,27?/m1/s1
SMILES: C1[C@@H]([C@H](CO1)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O
InChI: InChI=1S/C18H16O11/c19-9-1-7(2-10(20)15(9)23)17(25)28-13-5-27-6-14(13)29-18(26)8-3-11(21)16(24)12(22)4-8/h1-4,13-14,19-24H,5-6H2/t13-,14-/m0/s1
SMILES: CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@@H](/C=C/C2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI: InChI=1S/C34H40N2O5/c1-34(2,3)41-33(40)35-28(20-24-14-8-5-9-15-24)29(37)22-26(19-18-23-12-6-4-7-13-23)32(39)36-31-27-17-11-10-16-25(27)21-30(31)38/h4-19,26,28-31,37-38H,20-22H2,1-3H3,(H,35,40)(H,36,39)/b19-18+/t26-,28+,29+,30-,31+/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1N2C(=O)C(=O)N(C2=O)CC(=O)C3=CC4=C(C=C3)NC(=O)CC4
InChI: InChI=1S/C21H23N3O5/c1-12-4-2-3-5-16(12)24-20(28)19(27)23(21(24)29)11-17(25)14-6-8-15-13(10-14)7-9-18(26)22-15/h6,8,10,12,16H,2-5,7,9,11H2,1H3,(H,22,26)/t12-,16-/m0/s1
SMILES: C[C@@H]1[C@@H]([NH+]([C@H]([C@H](C1(C#CC2=CC=CC=C2)O)C)C3=CC=CC=C3)C)C4=CC=CC=C4
InChI: InChI=1S/C28H29NO/c1-21-26(24-15-9-5-10-16-24)29(3)27(25-17-11-6-12-18-25)22(2)28(21,30)20-19-23-13-7-4-8-14-23/h4-18,21-22,26-27,30H,1-3H3/p+1/t21-,22-,26-,27-/m1/s1
SMILES: COC1=CC=CC=C1CN2C(=O)[C@@H]3[C@H](C2=O)C4C5=CC=CC=C5C3C6=CC=CC=C46
InChI: InChI=1S/C26H21NO3/c1-30-20-13-7-2-8-15(20)14-27-25(28)23-21-16-9-3-4-10-17(16)22(24(23)26(27)29)19-12-6-5-11-18(19)21/h2-13,21-24H,14H2,1H3/t21?,22?,23-,24+
SMILES: C1CC[C@H]2[C@H](C1)CCCN2C(=O)COC3=CC=CC4=CC=CC=C43
InChI: InChI=1S/C21H25NO2/c23-21(22-14-6-10-17-8-2-4-12-19(17)22)15-24-20-13-5-9-16-7-1-3-11-18(16)20/h1,3,5,7,9,11,13,17,19H,2,4,6,8,10,12,14-15H2/t17-,19+/m1/s1