EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC[C@H]1C=CCC[C@]2(O1)C[C@@H]3CC[C@@H]4[N+]3=C(N2)N[C@@]5([C@@H]4C(=O)OCCCCCCCCCCCCCCCC(=O)N(CCCN)C[C@H](CCN)O)CCC[C@H](O5)C.Cl.[Cl-]
InChI: InChI=1S/C45H80N6O6.2ClH/c1-3-38-22-16-17-27-44(57-38)33-36-24-25-39-41(45(28-19-21-35(2)56-45)49-43(48-44)51(36)39)42(54)55-32-18-14-12-10-8-6-4-5-7-9-11-13-15-23-40(53)50(31-20-29-46)34-37(52)26-30-47;;/h16,22,35-39,41,52H,3-15,17-21,23-34,46-47H2,1-2H3,(H,48,49);2*1H/t35-,36+,37+,38+,39+,41+,44+,45+;;/m1../s1
SMILES: CC1=CC=C(C=C1)[S@](=O)C[C@H]2[C@H]([C@@H](C(=O)O2)OCC3=CC=CC=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C26H26O5S/c1-19-12-14-22(15-13-19)32(28)18-23-24(29-16-20-8-4-2-5-9-20)25(26(27)31-23)30-17-21-10-6-3-7-11-21/h2-15,23-25H,16-18H2,1H3/t23-,24+,25-,32+/m0/s1
SMILES: CCOP(=O)(OCC)OC1=C[C@@H]2[C@@H]3[C@@H]([C@H]4[C@@H]5CC[C@@H]([C@]5(CC[C@@H]4[C@]2(CC1)C)C)O[Si](C)(C)C(C)(C)C)OC(O3)(C)C
InChI: InChI=1S/C32H57O7PSi/c1-12-34-40(33,35-13-2)38-21-16-18-31(8)23-17-19-32(9)22(14-15-25(32)39-41(10,11)29(3,4)5)26(23)28-27(24(31)20-21)36-30(6,7)37-28/h20,22-28H,12-19H2,1-11H3/t22-,23-,24+,25-,26-,27+,28+,31+,32-/m0/s1
SMILES: C1=CC=C2C3[C@@H]4[C@H](C(C2=C1)C5=CC=CC=C35)C(=O)N(C4=O)C6=CC=CC(=C6)C(=O)OCC(=O)C7=CC(=CC=C7)[N+](=O)[O-]
InChI: InChI=1S/C33H22N2O7/c36-26(18-7-5-10-21(15-18)35(40)41)17-42-33(39)19-8-6-9-20(16-19)34-31(37)29-27-22-11-1-2-12-23(22)28(30(29)32(34)38)25-14-4-3-13-24(25)27/h1-16,27-30H,17H2/t27?,28?,29-,30+
SMILES: C1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)C(F)F
InChI: InChI=1S/C10H12F2N2O5/c11-8(12)6-7(17)4(3-15)19-9(6)14-2-1-5(16)13-10(14)18/h1-2,4,6-9,15,17H,3H2,(H,13,16,18)/t4-,6-,7-,9-/m1/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=CC(=CC=C5)O)C(=O)N(C4=O)C6CCCCC6)Cl
InChI: InChI=1S/C27H28Cl2N2O5/c1-30-24(35)26(28)13-19-17(21(27(26,29)25(30)36)14-6-5-9-16(32)12-14)10-11-18-20(19)23(34)31(22(18)33)15-7-3-2-4-8-15/h5-6,9-10,12,15,18-21,32H,2-4,7-8,11,13H2,1H3/t18-,19+,20-,21-,26+,27-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=S)(O[C@H]3C[C@@H](O[C@@H]3COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)N7C=C(C(=O)NC7=O)C)OC8=CC=C(C=C8)[N+](=O)[O-])O
InChI: InChI=1S/C47H48N5O15PS/c1-28-24-50(45(56)48-43(28)54)41-22-37(53)39(64-41)27-63-68(69,66-36-20-14-33(15-21-36)52(58)59)67-38-23-42(51-25-29(2)44(55)49-46(51)57)65-40(38)26-62-47(30-8-6-5-7-9-30,31-10-16-34(60-3)17-11-31)32-12-18-35(61-4)19-13-32/h5-21,24-25,37-42,53H,22-23,26-27H2,1-4H3,(H,48,54,56)(H,49,55,57)/t37-,38-,39+,40+,41+,42+,68+/m0/s1
SMILES: CCO[C@@H]1[C@@H]([C@@H](C=C(O1)C(=O)NC2=CC=CC=C2O)C(C)C)CCCO
InChI: InChI=1S/C20H29NO5/c1-4-25-20-14(8-7-11-22)15(13(2)3)12-18(26-20)19(24)21-16-9-5-6-10-17(16)23/h5-6,9-10,12-15,20,22-23H,4,7-8,11H2,1-3H3,(H,21,24)/t14-,15+,20+/m1/s1
SMILES: C1CCC(CC1)N2C(=O)[C@@H]3CC[C@@H]4[C@@H]([C@@H]3C2=O)[C@@H]([C@@H](CC4=O)O)O
InChI: InChI=1S/C18H25NO5/c20-12-8-13(21)16(22)14-10(12)6-7-11-15(14)18(24)19(17(11)23)9-4-2-1-3-5-9/h9-11,13-16,21-22H,1-8H2/t10-,11+,13+,14-,15+,16+/m0/s1
SMILES: C[C@@H]1C=CC[C@H]2[C@H]1C(=O)N(C2=O)C3=C(C=C(C=C3)Cl)C(=O)C4=CC=CC=C4
InChI: InChI=1S/C22H18ClNO3/c1-13-6-5-9-16-19(13)22(27)24(21(16)26)18-11-10-15(23)12-17(18)20(25)14-7-3-2-4-8-14/h2-8,10-13,16,19H,9H2,1H3/t13-,16+,19+/m1/s1
SMILES: CCOC(=O)[C@H]1[C@@H]2CC[C@@H](N2C)C[C@H]1OS(=O)(=O)C3=CC=CC4=C3C=CC=C4N(C)C
InChI: InChI=1S/C23H30N2O5S/c1-5-29-23(26)22-19-13-12-15(25(19)4)14-20(22)30-31(27,28)21-11-7-8-16-17(21)9-6-10-18(16)24(2)3/h6-11,15,19-20,22H,5,12-14H2,1-4H3/t15-,19+,20-,22+/m1/s1
SMILES: CC(=O)N[C@H]1[C@@H](O[C@@H]([C@@H]1OCC2=CC=CC=C2)[C@H]3COC(O3)(C)C)CC(=O)OC
InChI: InChI=1S/C21H29NO7/c1-13(23)22-18-15(10-17(24)25-4)28-19(16-12-27-21(2,3)29-16)20(18)26-11-14-8-6-5-7-9-14/h5-9,15-16,18-20H,10-12H2,1-4H3,(H,22,23)/t15-,16+,18-,19+,20+/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)OCC5=CC=CC(=N5)C)CCCCO)CCCCO)OCC=C)N(CC6=CC=CC7=CC=CC=C76)C(=O)OCCOCC8=CC=CC=C8
InChI: InChI=1S/C57H67N3O9/c1-4-31-67-57-53(60(37-44-23-16-22-42-20-9-10-25-47(42)44)56(63)65-33-32-64-38-41-18-7-6-8-19-41)36-51(59-68-5-2)49-34-43(21-11-13-29-61)48(26-12-14-30-62)54(55(49)57)50-35-46(27-28-52(50)69-57)66-39-45-24-15-17-40(3)58-45/h4,6-10,15-20,22-25,27-28,34-35,43,48,53-55,61-62H,1,5,11-14,21,26,29-33,36-39H2,2-3H3/t43-,48+,53-,54+,55+,57+/m0/s1
SMILES: C1[C@H]([C@H]2CO[C@H](C1=O)O2)N3C(=S)N(C(=N3)N4C=CC=N4)N
InChI: InChI=1S/C11H12N6O3S/c12-16-10(15-3-1-2-13-15)14-17(11(16)21)6-4-7(18)9-19-5-8(6)20-9/h1-3,6,8-9H,4-5,12H2/t6-,8-,9+/m1/s1
SMILES: CC1([C@@H](N2[C@H](S1)[C@](C2=O)(Cl)Br)C(=O)OCOC(=O)C(C)(C)C)C
InChI: InChI=1S/C14H19BrClNO5S/c1-12(2,3)11(20)22-6-21-8(18)7-13(4,5)23-10-14(15,16)9(19)17(7)10/h7,10H,6H2,1-5H3/t7-,10+,14-/m0/s1
SMILES: CC(C)OC[C@H]1[C@@H](OC(O1)/C=C/C2=CC=CC=C2)COC(C)C
InChI: InChI=1S/C19H28O4/c1-14(2)20-12-17-18(13-21-15(3)4)23-19(22-17)11-10-16-8-6-5-7-9-16/h5-11,14-15,17-19H,12-13H2,1-4H3/b11-10+/t17-,18-/m0/s1
SMILES: C1=C[C@H]2[C@@H]([C@H]([C@@H]1O2)C(=O)NCCCN3C=CN=C3)C(=O)O
InChI: InChI=1S/C14H17N3O4/c18-13(16-4-1-6-17-7-5-15-8-17)11-9-2-3-10(21-9)12(11)14(19)20/h2-3,5,7-12H,1,4,6H2,(H,16,18)(H,19,20)/t9-,10+,11+,12+/m1/s1
SMILES: C1[C@@H]([C@H](C(=O)O1)CC2=CC=CC=C2)CC3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C19H18O4/c20-19-16(9-13-4-2-1-3-5-13)15(11-21-19)8-14-6-7-17-18(10-14)23-12-22-17/h1-7,10,15-16H,8-9,11-12H2/t15-,16+/m0/s1
SMILES: CCCNC1=C2C[C@H](C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC(=CC1=O)C2=O)/C)OC)OC(=O)N)\C)C)O)OC)C
InChI: InChI=1S/C31H45N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h9-11,15-17,19,24-25,27,29,33,36H,8,12-14H2,1-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1
SMILES: C[C@@]1([C@@H](C/C=C\C([C@H](O1)COCC2=CC=CC=C2)O)OCC3=CC=CC=C3)CC4C(O4)(C)C
InChI: InChI=1S/C28H36O5/c1-27(2)26(33-27)17-28(3)25(31-19-22-13-8-5-9-14-22)16-10-15-23(29)24(32-28)20-30-18-21-11-6-4-7-12-21/h4-15,23-26,29H,16-20H2,1-3H3/b15-10-/t23?,24-,25-,26?,28+/m1/s1
SMILES: CC(=O)OC[C@H]([C@H]([C@@H]([C@@H]([C@@H]1CC=C[C@H]([C@H]1[N+](=O)[O-])O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C21H29NO13/c1-10(23)31-9-17(32-11(2)24)20(34-13(4)26)21(35-14(5)27)19(33-12(3)25)15-7-6-8-16(28)18(15)22(29)30/h6,8,15-21,28H,7,9H2,1-5H3/t15-,16-,17-,18+,19-,20-,21-/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)C[C@@H]2C(=O)NC3=CC=CC=C3O2
InChI: InChI=1S/C17H22N2O3/c1-11-6-2-3-7-12(11)18-16(20)10-15-17(21)19-13-8-4-5-9-14(13)22-15/h4-5,8-9,11-12,15H,2-3,6-7,10H2,1H3,(H,18,20)(H,19,21)/t11-,12+,15-/m1/s1
SMILES: COC1=C(C=C(C=C1)C(=O)[C@H]2[C@H]3[C@@H]([C@@H]4N2C5=CC=CC=C5C=C4)C(=O)N(C3=O)C6=CC7=C(C=C6)OCO7)Br
InChI: InChI=1S/C29H21BrN2O6/c1-36-21-10-7-16(12-18(21)30)27(33)26-25-24(20-9-6-15-4-2-3-5-19(15)32(20)26)28(34)31(29(25)35)17-8-11-22-23(13-17)38-14-37-22/h2-13,20,24-26H,14H2,1H3/t20-,24-,25-,26-/m1/s1
SMILES: CC(=O)NC(CC1=CC=C(C=C1)C#C[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC
InChI: InChI=1S/C28H33NO12/c1-15(30)29-22(28(35)36-6)13-21-9-7-20(8-10-21)11-12-23-25(38-17(3)32)27(40-19(5)34)26(39-18(4)33)24(41-23)14-37-16(2)31/h7-10,22-27H,13-14H2,1-6H3,(H,29,30)/t22?,23-,24+,25+,26+,27+/m0/s1
SMILES: C[C@H]1[C@H](C[C@H]2[C@@H]1[C@H]3[C@]([C@H](C[C@]2(C)OCOC)OCOC)([C@](C(=O)O3)(C)O)O)O[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C(C)(C)C
InChI: InChI=1S/C35H50O9Si/c1-23-27(44-45(32(2,3)4,24-15-11-9-12-16-24)25-17-13-10-14-18-25)19-26-29(23)30-35(38,34(6,37)31(36)43-30)28(41-21-39-7)20-33(26,5)42-22-40-8/h9-18,23,26-30,37-38H,19-22H2,1-8H3/t23-,26-,27-,28-,29+,30-,33-,34+,35+/m0/s1
SMILES: CCCCC[C@@H](/C=C/[C@@H]1[C@H](C(=O)[C@@H]2[C@H]1OC(O2)(C)C)C/C=C\CCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C30H52O6Si/c1-10-11-14-17-22(36-37(8,9)29(2,3)4)20-21-24-23(18-15-12-13-16-19-25(31)33-7)26(32)28-27(24)34-30(5,6)35-28/h12,15,20-24,27-28H,10-11,13-14,16-19H2,1-9H3/b15-12-,21-20+/t22-,23+,24+,27-,28+/m0/s1
SMILES: COC1=CC=C(C=C1)C(=O)C(=O)[C@@]23[C@]4(C(=O)O[C@@]2(O[C@](O4)(O3)C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)C7=CC=C(C=C7)OC
InChI: InChI=1S/C35H28O11/c1-39-25-13-5-21(6-14-25)29(36)30(37)33-32(22-7-15-26(40-2)16-8-22)31(38)43-34(33,23-9-17-27(41-3)18-10-23)46-35(44-32,45-33)24-11-19-28(42-4)20-12-24/h5-20H,1-4H3/t32-,33-,34-,35-/m1/s1
SMILES: CC(C)(C)[C@H]1[C@H]2C=C[C@@]1(C3C2[C@@H](C(=C3)C(C)(C)C)C(C)(C)C)C(C)(C)C
InChI: InChI=1S/C26H44/c1-22(2,3)18-15-17-19(20(18)23(4,5)6)16-13-14-26(17,25(10,11)12)21(16)24(7,8)9/h13-17,19-21H,1-12H3/t16-,17?,19?,20+,21+,26-/m0/s1
SMILES: C1CC[C@H]([C@@H](C1)C2=NC3=CC=CC=C3S2)C(=O)OCC(=O)NC(=O)N
InChI: InChI=1S/C17H19N3O4S/c18-17(23)20-14(21)9-24-16(22)11-6-2-1-5-10(11)15-19-12-7-3-4-8-13(12)25-15/h3-4,7-8,10-11H,1-2,5-6,9H2,(H3,18,20,21,23)/t10-,11-/m1/s1
SMILES: C1=CC=C(C=C1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@@H]([C@H]2OCC3=CC=CC=C3)O)O)O)O
InChI: InChI=1S/C20H24O6/c21-15-16(22)18(24)20(26-12-14-9-5-2-6-10-14)19(17(15)23)25-11-13-7-3-1-4-8-13/h1-10,15-24H,11-12H2/t15-,16-,17-,18-,19+,20+/m0/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)C4=CC=CC=C4CNC(=O)C5=CN=CC=C5)CSC6=NN=NN6C7=CC=C(C=C7)O
InChI: InChI=1S/C39H36N6O5S/c1-25-35(24-51-39-42-43-44-45(39)32-16-18-33(47)19-17-32)49-38(50-36(25)28-10-8-26(23-46)9-11-28)29-14-12-27(13-15-29)34-7-3-2-5-30(34)22-41-37(48)31-6-4-20-40-21-31/h2-21,25,35-36,38,46-47H,22-24H2,1H3,(H,41,48)/t25-,35+,36+,38+/m0/s1
SMILES: COC1=CC=CC(=C1)N2C(=O)[C@H]3[C@H](N(O[C@@H]3C2=O)C4=CC=CC=C4)C5=CC=C(C=C5)F
InChI: InChI=1S/C24H19FN2O4/c1-30-19-9-5-8-18(14-19)26-23(28)20-21(15-10-12-16(25)13-11-15)27(31-22(20)24(26)29)17-6-3-2-4-7-17/h2-14,20-22H,1H3/t20-,21+,22-/m0/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=CC=CC(=C7O)C)C(=O)N(C5=O)CCCC(=O)O
InChI: InChI=1S/C38H37N3O7/c1-21-13-15-24(16-14-21)39-41-35(46)29-20-28-25(17-18-26-31(28)36(47)40(34(26)45)19-7-12-30(42)43)32(27-11-6-8-22(2)33(27)44)38(29,37(41)48)23-9-4-3-5-10-23/h3-6,8-11,13-17,26,28-29,31-32,39,44H,7,12,18-20H2,1-2H3,(H,42,43)/t26-,28+,29-,31-,32+,38+/m0/s1
SMILES: CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC3=CC=CC=C3)[S@@](=O)C1)C(=O)O[Si](C)(C)C
InChI: InChI=1S/C20H26N2O5SSi/c1-13-12-28(26)19-16(21-15(23)11-10-14-8-6-5-7-9-14)18(24)22(19)17(13)20(25)27-29(2,3)4/h5-9,16,19H,10-12H2,1-4H3,(H,21,23)/t16-,19-,28+/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@@H]2[C@H]([C@H]([C@@H](O2)COC(=O)C)COC(=O)C)OC(=O)C
InChI: InChI=1S/C17H22N2O9/c1-8-5-19(17(24)18-15(8)23)16-14(27-11(4)22)12(6-25-9(2)20)13(28-16)7-26-10(3)21/h5,12-14,16H,6-7H2,1-4H3,(H,18,23,24)/t12-,13-,14-,16-/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@H]1C)NC(=S)NNC(=O)C2=CC(=NC3=CC=CC=C32)C
InChI: InChI=1S/C20H26N4OS/c1-12-7-6-10-17(14(12)3)22-20(26)24-23-19(25)16-11-13(2)21-18-9-5-4-8-15(16)18/h4-5,8-9,11-12,14,17H,6-7,10H2,1-3H3,(H,23,25)(H2,22,24,26)/t12-,14+,17+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C)Br)OC(=O)C)OC(=O)C
InChI: InChI=1S/C14H19BrO9/c1-6(16)20-5-10-12(21-7(2)17)13(22-8(3)18)11(15)14(24-10)23-9(4)19/h10-14H,5H2,1-4H3/t10-,11-,12-,13-,14-/m1/s1
SMILES: CC[C@@H]1[C@@](N(C2=[N+]1CCCCC2)C3=CC=CC=C3)(C4=CC=C(C=C4)Cl)O
InChI: InChI=1S/C22H26ClN2O/c1-2-20-22(26,17-12-14-18(23)15-13-17)25(19-9-5-3-6-10-19)21-11-7-4-8-16-24(20)21/h3,5-6,9-10,12-15,20,26H,2,4,7-8,11,16H2,1H3/q+1/t20-,22-/m1/s1
SMILES: CN1C(=NN(C1=S)[C@@H]2CC(=O)[C@H]3OC[C@@H]2O3)C4=CN=CC=C4
InChI: InChI=1S/C14H14N4O3S/c1-17-12(8-3-2-4-15-6-8)16-18(14(17)22)9-5-10(19)13-20-7-11(9)21-13/h2-4,6,9,11,13H,5,7H2,1H3/t9-,11+,13+/m1/s1
SMILES: COC1=CC=C(C=C1)COC(=O)C2=C(CS[C@H]3N2C(=O)[C@H]3NC(=O)/C(=C\P(=O)(OC)OC)/C4=CSC(=N4)NC(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)C[N+]8=CC=CC9=C8CCC9
InChI: InChI=1S/C51H48N5O8PS2/c1-61-40-26-24-34(25-27-40)30-64-49(59)45-36(29-55-28-14-16-35-15-13-23-43(35)55)32-66-48-44(47(58)56(45)48)53-46(57)41(31-65(60,62-2)63-3)42-33-67-50(52-42)54-51(37-17-7-4-8-18-37,38-19-9-5-10-20-38)39-21-11-6-12-22-39/h4-12,14,16-22,24-28,31,33,44,48H,13,15,23,29-30,32H2,1-3H3,(H-,52,53,54,57)/p+1/b41-31-/t44-,48-/m1/s1
SMILES: COC1=CC=CC=C1N2CCN(CC2)C(=O)[C@H]3CN4CC[C@@H]3C[C@@H]4CN5C=C(N=N5)CO
InChI: InChI=1S/C23H32N6O3/c1-32-22-5-3-2-4-21(22)26-8-10-27(11-9-26)23(31)20-15-28-7-6-17(20)12-19(28)14-29-13-18(16-30)24-25-29/h2-5,13,17,19-20,30H,6-12,14-16H2,1H3/t17-,19-,20+/m1/s1
SMILES: CCOC1=C(C=CC(=C1)[C@@H]2[C@@H](C(=C)NC(=O)N2)C(=O)NC3=CC=C(C=C3)F)OCC=C
InChI: InChI=1S/C23H24FN3O4/c1-4-12-31-18-11-6-15(13-19(18)30-5-2)21-20(14(3)25-23(29)27-21)22(28)26-17-9-7-16(24)8-10-17/h4,6-11,13,20-21H,1,3,5,12H2,2H3,(H,26,28)(H2,25,27,29)/t20-,21-/m1/s1
SMILES: COC1=CC(=C(C=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@]5([C@]2(C(=O)N(C5=O)CBr)Cl)Cl)C(=O)N(C4=O)C6=CC=CC(=C6)C(=O)O)O
InChI: InChI=1S/C29H23BrCl2N2O8/c1-42-15-5-6-17(20(35)10-15)22-16-7-8-18-21(19(16)11-28(31)26(40)33(12-30)27(41)29(22,28)32)24(37)34(23(18)36)14-4-2-3-13(9-14)25(38)39/h2-7,9-10,18-19,21-22,35H,8,11-12H2,1H3,(H,38,39)/t18-,19+,21-,22+,28+,29-/m0/s1
SMILES: CC1(OC[C@@H](O1)[C@H]2[C@@](C(=O)N2C3=CC=C(C=C3)OC)(CC=C)OC(=O)C=C)C
InChI: InChI=1S/C21H25NO6/c1-6-12-21(28-17(23)7-2)18(16-13-26-20(3,4)27-16)22(19(21)24)14-8-10-15(25-5)11-9-14/h6-11,16,18H,1-2,12-13H2,3-5H3/t16-,18+,21-/m1/s1
SMILES: CC(C)C[C@@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@H]([C@@H]2C1=O)C=C3
InChI: InChI=1S/C15H19NO4/c1-7(2)5-10(15(19)20)16-13(17)11-8-3-4-9(6-8)12(11)14(16)18/h3-4,7-12H,5-6H2,1-2H3,(H,19,20)/t8-,9+,10-,11+,12-/m0/s1
SMILES: C[C@@H]1CCC[C@@H]([C@H]1C)N2C[C@@H](CC2=O)C(=O)NC3=CC=C(C=C3)N4CCOCC4
InChI: InChI=1S/C23H33N3O3/c1-16-4-3-5-21(17(16)2)26-15-18(14-22(26)27)23(28)24-19-6-8-20(9-7-19)25-10-12-29-13-11-25/h6-9,16-18,21H,3-5,10-15H2,1-2H3,(H,24,28)/t16-,17+,18-,21+/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)C4=CC=CC(=C4)CN5C(=O)C6=CC=CC=C6C5=O)CN(C)CCC7=CC=CC=N7
InChI: InChI=1S/C42H41N3O5/c1-28-38(26-44(2)22-20-35-13-5-6-21-43-35)49-42(50-39(28)31-18-16-29(27-46)17-19-31)34-12-8-11-33(24-34)32-10-7-9-30(23-32)25-45-40(47)36-14-3-4-15-37(36)41(45)48/h3-19,21,23-24,28,38-39,42,46H,20,22,25-27H2,1-2H3/t28-,38+,39+,42+/m0/s1
SMILES: CCC/C=C/C=C/C=C(\C)/[C@H]1[C@@H]([C@H]([C@H](CO1)C)OC)OCCO
InChI: InChI=1S/C19H32O4/c1-5-6-7-8-9-10-11-15(2)18-19(22-13-12-20)17(21-4)16(3)14-23-18/h7-11,16-20H,5-6,12-14H2,1-4H3/b8-7+,10-9+,15-11+/t16-,17-,18-,19+/m0/s1
SMILES: CCOC(=O)C1=C(NC(=S)[C@H]([C@H]1C2=CC=C(C=C2)Cl)C#N)C
InChI: InChI=1S/C16H15ClN2O2S/c1-3-21-16(20)13-9(2)19-15(22)12(8-18)14(13)10-4-6-11(17)7-5-10/h4-7,12,14H,3H2,1-2H3,(H,19,22)/t12-,14+/m0/s1
SMILES: CC1=CC(=O)[C@H]2[C@@H]([C@H]3C[C@@H]1[C@]2(C4=CC=CC=C34)O)OC
InChI: InChI=1S/C17H18O3/c1-9-7-14(18)15-16(20-2)11-8-13(9)17(15,19)12-6-4-3-5-10(11)12/h3-7,11,13,15-16,19H,8H2,1-2H3/t11-,13-,15-,16+,17-/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)OC[C@@H](CCOC(=O)CC5=C(C(=C(C=C5I)I)N)I)OC(=O)CCC6=C(C(=C(C=C6I)I)N)I)C)C
InChI: InChI=1S/C52H68I6N2O8/c1-28(2)7-6-8-29(3)36-12-13-37-33-10-9-30-23-31(17-20-51(30,4)38(33)18-21-52(36,37)5)67-45(63)16-15-43(61)66-27-32(68-44(62)14-11-34-39(53)25-41(55)49(59)47(34)57)19-22-65-46(64)24-35-40(54)26-42(56)50(60)48(35)58/h9,25-26,28-29,31-33,36-38H,6-8,10-24,27,59-60H2,1-5H3/t29-,31+,32-,33?,36-,37?,38?,51+,52-/m1/s1
SMILES: CC(=C)C(=O)OCCOC(=O)CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)O
InChI: InChI=1S/C20H28O13/c1-10(2)19(26)28-7-6-27-15(24)9-30-20-16(25)18(32-13(5)23)17(31-12(4)22)14(33-20)8-29-11(3)21/h14,16-18,20,25H,1,6-9H2,2-5H3/t14-,16-,17-,18-,20+/m1/s1
SMILES: CN(CCCNC1=C(C=C(C=C1)N=[N+]=[N-])[N+](=O)[O-])CCCNC(=O)CCCCC2[C@@H]3[C@H](CS2)NC(=O)N3
InChI: InChI=1S/C23H35N9O4S/c1-31(12-4-10-25-17-9-8-16(29-30-24)14-19(17)32(35)36)13-5-11-26-21(33)7-3-2-6-20-22-18(15-37-20)27-23(34)28-22/h8-9,14,18,20,22,25H,2-7,10-13,15H2,1H3,(H,26,33)(H2,27,28,34)/t18-,20?,22-/m0/s1
SMILES: CN1[C@@H]2[C@@H]3[C@](C1=O)([C@H]4C[C@H]([C@]35C6=CC=CC=C6NC5=O)O[C@H](C4)O2)COCC7=CC=CC=C7
InChI: InChI=1S/C26H26N2O5/c1-28-22-21-25(24(28)30,14-31-13-15-7-3-2-4-8-15)16-11-19(32-20(12-16)33-22)26(21)17-9-5-6-10-18(17)27-23(26)29/h2-10,16,19-22H,11-14H2,1H3,(H,27,29)/t16-,19+,20-,21+,22-,25+,26+/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N/N=C/[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C22H28N2O11S/c1-12-6-8-17(9-7-12)36(29,30)24-23-10-18-20(32-14(3)26)22(34-16(5)28)21(33-15(4)27)19(35-18)11-31-13(2)25/h6-10,18-22,24H,11H2,1-5H3/b23-10+/t18-,19+,20-,21-,22+/m0/s1
SMILES: C[C@]12C[C@@H](C3C(C1C[C@@H]4[C@]2(CC(=O)C4)O)CCC5=C3C=CC(=C5)O)CCCCCN(C)CCCCCCC(C(F)(F)F)(F)F
InChI: InChI=1S/C35H50F5NO3/c1-32-21-24(10-6-5-9-17-41(2)16-8-4-3-7-15-34(36,37)35(38,39)40)31-28-14-12-26(42)18-23(28)11-13-29(31)30(32)20-25-19-27(43)22-33(25,32)44/h12,14,18,24-25,29-31,42,44H,3-11,13,15-17,19-22H2,1-2H3/t24-,25+,29?,30?,31?,32-,33-/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1OCC2)CC[C@]45[C@@]3(CCC[C@]4(O5)C)C
InChI: InChI=1S/C19H30O2/c1-16-9-6-14-13(15(16)20-12-11-16)5-10-19-17(14,2)7-4-8-18(19,3)21-19/h13-15H,4-12H2,1-3H3/t13-,14+,15+,16-,17-,18-,19+/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)NC(=O)C4=C(C(=C(C(=C4F)F)F)F)F)CSC5=CC=CC=C5OC
InChI: InChI=1S/C33H28F5NO5S/c1-17-23(16-45-24-9-4-3-8-22(24)42-2)43-33(44-31(17)19-12-10-18(15-40)11-13-19)20-6-5-7-21(14-20)39-32(41)25-26(34)28(36)30(38)29(37)27(25)35/h3-14,17,23,31,33,40H,15-16H2,1-2H3,(H,39,41)/t17-,23+,31+,33+/m1/s1
SMILES: CC1=C(C=CC=C1Cl)N2C(=O)[C@@H]3[C@H](C2=O)N(N=C3C(=O)C)C4=CC=CC=C4
InChI: InChI=1S/C20H16ClN3O3/c1-11-14(21)9-6-10-15(11)23-19(26)16-17(12(2)25)22-24(18(16)20(23)27)13-7-4-3-5-8-13/h3-10,16,18H,1-2H3/t16-,18+/m0/s1
SMILES: CC(=O)O[C@]12[C@H]([C@@H]([C@]3(CC(C1[C@H]3OCC4=CC=CC=C4)[C@]56[C@H](C[C@H]([C@@]7(C5[C@H](C2C6N(C7)C)OC)COC)O)OC)O)OC)O
InChI: InChI=1S/C33H47NO10/c1-17(35)44-33-22-19(13-31(38,29(42-6)27(33)37)28(22)43-14-18-10-8-7-9-11-18)32-21(40-4)12-20(36)30(16-39-3)15-34(2)26(32)23(33)24(41-5)25(30)32/h7-11,19-29,36-38H,12-16H2,1-6H3/t19?,20-,21+,22?,23?,24+,25?,26?,27+,28-,29+,30+,31-,32+,33-/m1/s1
SMILES: CCC1=C2/C=C\3/C(=C(C(=N3)/C=C\4/C(=C([C@@]([N-]4)([C@@H](C5=N/C(=C\C(=C1C)[N-]2)/C(=C5C)C)C6=CC=C(C=C6)C)CC7=CC=C(C=C7)C)C)C)C)CC.[Cu+2]
InChI: InChI=1S/C45H48N4.Cu/c1-11-35-30(8)38-21-37-27(5)28(6)44(48-37)43(34-19-15-26(4)16-20-34)45(24-33-17-13-25(3)14-18-33)32(10)29(7)40(49-45)22-39-31(9)36(12-2)42(47-39)23-41(35)46-38;/h13-23,43H,11-12,24H2,1-10H3;/q-2;+2/b37-21-,40-22-,42-23-;/t43-,45-;/m1./s1
SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CSC(=N3)N)NC(=O)C4=CC(=O)C(=CN4O)O)C(=O)O)CSC5=NN=NN5N
InChI: InChI=1S/C20H19N11O8S3/c21-19-23-7(5-41-19)11(24-14(34)8-1-9(32)10(33)2-29(8)39)15(35)25-12-16(36)30-13(18(37)38)6(3-40-17(12)30)4-42-20-26-27-28-31(20)22/h1-2,5,11-12,17,33,39H,3-4,22H2,(H2,21,23)(H,24,34)(H,25,35)(H,37,38)/t11?,12-,17-/m1/s1
SMILES: CCOC(=O)[C@H](C)OC(=O)C1=CC[C@]23CCCC[C@@H]2C[C@H]1N3C(=O)OC(C)(C)C
InChI: InChI=1S/C22H33NO6/c1-6-27-18(24)14(2)28-19(25)16-10-12-22-11-8-7-9-15(22)13-17(16)23(22)20(26)29-21(3,4)5/h10,14-15,17H,6-9,11-13H2,1-5H3/t14-,15+,17+,22+/m0/s1
SMILES: C=C1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](C(=C)O2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8
InChI: InChI=1S/C54H54O9/c1-39-47(55-33-41-21-9-3-10-22-41)49(57-35-43-25-13-5-14-26-43)51(59-37-45-29-17-7-18-30-45)53(61-39)63-54-52(60-38-46-31-19-8-20-32-46)50(58-36-44-27-15-6-16-28-44)48(40(2)62-54)56-34-42-23-11-4-12-24-42/h3-32,47-54H,1-2,33-38H2/t47-,48-,49+,50+,51-,52-,53-,54-/m1/s1
SMILES: CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(C=C[C@@H](C5)O[Si](C)(C)C(C)(C)C)C)N6N4C(=O)N(C6=O)C7=CC=CC=C7)C
InChI: InChI=1S/C35H47N3O5Si/c1-23(39)42-28-15-14-26-32(28,5)18-17-27-33(6)19-16-25(43-44(7,8)31(2,3)4)22-34(33)20-21-35(26,27)38-30(41)36(29(40)37(34)38)24-12-10-9-11-13-24/h9-13,16,19-21,25-28H,14-15,17-18,22H2,1-8H3/t25-,26+,27+,28-,32-,33+,34+,35-/m0/s1
SMILES: CCN1N=C(N=N1)[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=C(N=C43)N(CCC5=CC=CC=C5)CO)N)O)O
InChI: InChI=1S/C21H26N10O4/c1-2-31-27-18(26-28-31)16-14(33)15(34)20(35-16)30-10-23-13-17(22)24-21(25-19(13)30)29(11-32)9-8-12-6-4-3-5-7-12/h3-7,10,14-16,20,32-34H,2,8-9,11H2,1H3,(H2,22,24,25)/t14-,15+,16-,20+/m0/s1
SMILES: CC1=C(C=CC(=C1)C(=O)N)O[C@@H]2CCN(C[C@H]2O)C(=O)OCC3=CC=CC=C3
InChI: InChI=1S/C21H24N2O5/c1-14-11-16(20(22)25)7-8-18(14)28-19-9-10-23(12-17(19)24)21(26)27-13-15-5-3-2-4-6-15/h2-8,11,17,19,24H,9-10,12-13H2,1H3,(H2,22,25)/t17-,19-/m1/s1
SMILES: CCCC(=O)O[C@H]1[C@@H]([C@H]2[C@@H]([C@@H]3[C@@H]1OC4(O3)CCCCC4)OC5(O2)CCCCC5)O
InChI: InChI=1S/C22H34O7/c1-2-9-14(23)25-16-15(24)17-19(28-21(26-17)10-5-3-6-11-21)20-18(16)27-22(29-20)12-7-4-8-13-22/h15-20,24H,2-13H2,1H3/t15-,16-,17-,18+,19-,20-/m0/s1
SMILES: C1C=C[C@H]2[C@H]1[C@H](NC3=C2C(=CC(=C3)Cl)Cl)C(=O)[O-]
InChI: InChI=1S/C13H11Cl2NO2/c14-6-4-9(15)11-7-2-1-3-8(7)12(13(17)18)16-10(11)5-6/h1-2,4-5,7-8,12,16H,3H2,(H,17,18)/p-1/t7-,8-,12-/m0/s1
SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@H]3CCC(=O)C4)[18F]
InChI: InChI=1S/C18H27FO2/c1-18-9-15(19)17-12-5-3-11(20)8-10(12)2-4-13(17)14(18)6-7-16(18)21/h10,12-17,21H,2-9H2,1H3/t10-,12-,13-,14-,15-,16-,17+,18-/m0/s1/i19-1
SMILES: C1=C2C(=CC(=C1Cl)Cl)N(C(=C2C(=NO)N)Cl)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI: InChI=1S/C14H14Cl3N3O5/c15-5-1-4-7(2-6(5)16)20(12(17)9(4)13(18)19-24)14-11(23)10(22)8(3-21)25-14/h1-2,8,10-11,14,21-24H,3H2,(H2,18,19)/t8-,10-,11-,14-/m1/s1
SMILES: C1[C@H]([C@H](N[C@H]1C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C22H21N/c1-4-10-17(11-5-1)20-16-21(18-12-6-2-7-13-18)23-22(20)19-14-8-3-9-15-19/h1-15,20-23H,16H2/t20-,21+,22+/m0/s1
SMILES: CO[C@@H]1[C@H]([C@H]2[C@@H](COC(O2)C3=CC=CC=C3)O[C@@H]1OC)OCC4=CC=CC=C4
InChI: InChI=1S/C22H26O6/c1-23-20-19(25-13-15-9-5-3-6-10-15)18-17(27-22(20)24-2)14-26-21(28-18)16-11-7-4-8-12-16/h3-12,17-22H,13-14H2,1-2H3/t17-,18-,19+,20-,21?,22+/m1/s1
SMILES: C[C@@]1(CC(=O)[C@H]([C@H]([C@H]1C(=O)OC(C)(C)C)C2=CC=C(C=C2)Br)C(=O)OC(C)(C)C)O
InChI: InChI=1S/C23H31BrO6/c1-21(2,3)29-19(26)17-15(25)12-23(7,28)18(20(27)30-22(4,5)6)16(17)13-8-10-14(24)11-9-13/h8-11,16-18,28H,12H2,1-7H3/t16-,17-,18+,23+/m1/s1
SMILES: CCCCC(C(=O)C(=O)NCC=C)NC(=O)C1[C@@H]2[C@@H](C2(C)C)CN1C(=O)[C@H](C(C)(C)C)NC(=O)N[C@H](CN3CCCNS3(=O)=O)C(C)(C)C
InChI: InChI=1S/C34H59N7O7S/c1-11-13-15-22(26(42)29(44)35-16-12-2)37-28(43)25-24-21(34(24,9)10)19-41(25)30(45)27(33(6,7)8)39-31(46)38-23(32(3,4)5)20-40-18-14-17-36-49(40,47)48/h12,21-25,27,36H,2,11,13-20H2,1,3-10H3,(H,35,44)(H,37,43)(H2,38,39,46)/t21-,22?,23+,24-,25?,27+/m0/s1
SMILES: CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)C3=NC=CS3)COCC4=CC=CC=C4)C
InChI: InChI=1S/C18H21NO4S/c1-18(2)22-14-13(11-20-10-12-6-4-3-5-7-12)21-16(15(14)23-18)17-19-8-9-24-17/h3-9,13-16H,10-11H2,1-2H3/t13-,14-,15-,16-/m1/s1
SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@H]2O[Si](C)(C)C(C)(C)C)CCC4=C3C=CC(=C4)O[Si](C)(C)C(C)(C)C)CCOS(=O)(=O)C
InChI: InChI=1S/C33H58O5SSi2/c1-31(2,3)40(9,10)37-25-14-16-26-23(21-25)13-15-27-28-17-18-29(38-41(11,12)32(4,5)6)33(28,7)22-24(30(26)27)19-20-36-39(8,34)35/h14,16,21,24,27-30H,13,15,17-20,22H2,1-12H3/t24-,27-,28-,29-,30+,33-/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)C2=CC=C(C=C2)OC(C)C
InChI: InChI=1S/C20H29NO4/c1-13(2)24-17-11-9-16(10-12-17)20(23)25-15(4)19(22)21-18-8-6-5-7-14(18)3/h9-15,18H,5-8H2,1-4H3,(H,21,22)/t14-,15+,18+/m0/s1
SMILES: COC1=CC(=CC2=C1O[C@H]3[C@@H]2C(=C[C@H]([C@@H]3O)N(CCC4=CC(=CC=C4)F)C(=O)CC5CC6CCC5C6)C(=O)NCCO)C=O
InChI: InChI=1S/C34H39FN2O7/c1-43-28-15-21(18-39)14-25-30-26(34(42)36-8-10-38)17-27(31(41)33(30)44-32(25)28)37(9-7-19-3-2-4-24(35)13-19)29(40)16-23-12-20-5-6-22(23)11-20/h2-4,13-15,17-18,20,22-23,27,30-31,33,38,41H,5-12,16H2,1H3,(H,36,42)/t20?,22?,23?,27-,30+,31+,33+/m1/s1
SMILES: CC1=CC=CC=C1[C@H]2[C@@H]3[C@@H](C(=O)N(C3=O)C)[C@@](N2)(C)C(=O)OC
InChI: InChI=1S/C17H20N2O4/c1-9-7-5-6-8-10(9)13-11-12(15(21)19(3)14(11)20)17(2,18-13)16(22)23-4/h5-8,11-13,18H,1-4H3/t11-,12-,13-,17-/m0/s1
SMILES: CC[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O[Si](C)(C)C(C)(C)C)C)C(=O)O3)O[Si](C)(C)C)C)CC(=O)N(C)C)\C)C
InChI: InChI=1S/C45H75NO8Si2/c1-16-38-31(4)22-23-44(52-38)27-35-25-34(51-44)21-20-30(3)36(26-39(47)46(9)10)29(2)18-17-19-33-28-49-41-40(53-56(14,15)43(6,7)8)32(5)24-37(42(48)50-35)45(33,41)54-55(11,12)13/h17-20,24,29,31,34-38,40-41H,16,21-23,25-28H2,1-15H3/b18-17+,30-20+,33-19+/t29-,31-,34+,35-,36+,37-,38+,40+,41+,44+,45+/m0/s1
SMILES: CC(=O)N1C2=CC=CC=C2[C@@]3(C1=O)[C@@H](CO3)C4=CC=CC=C4
InChI: InChI=1S/C18H15NO3/c1-12(20)19-16-10-6-5-9-14(16)18(17(19)21)15(11-22-18)13-7-3-2-4-8-13/h2-10,15H,11H2,1H3/t15-,18-/m0/s1