EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CCCCCCCCCCCCCCCCOCC(COCCCCCCCCCCCCCCCC)(COCCOCCOCCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)COCCO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI: InChI=1S/C57H112O18/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-68-43-57(46-71-38-40-73-56-54(65)52(63)50(61)48(42-59)75-56,44-69-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)45-70-36-35-66-33-34-67-37-39-72-55-53(64)51(62)49(60)47(41-58)74-55/h47-56,58-65H,3-46H2,1-2H3/t47-,48-,49-,50-,51+,52+,53+,54+,55+,56+/m1/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=CC=C(O5)CO)C(=O)N(C4=O)C6=CC=C(C=C6)NC7=CC=CC=C7)C(=O)N(C2=O)C8=CC=CC=C8
InChI: InChI=1S/C38H33N3O6/c1-38-30(35(44)41(37(38)46)24-10-6-3-7-11-24)20-29-27(33(38)31-19-16-26(21-42)47-31)17-18-28-32(29)36(45)40(34(28)43)25-14-12-23(13-15-25)39-22-8-4-2-5-9-22/h2-17,19,28-30,32-33,39,42H,18,20-21H2,1H3/t28-,29+,30-,32-,33+,38+/m0/s1
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(=O)NCCCCCCCCCCCCCC
InChI: InChI=1S/C49H88N2O12/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-44(56)51-42(48(57)50-35-33-31-29-27-25-20-18-16-14-12-10-8-2)36-59-49-47(62-41(6)55)46(61-40(5)54)45(60-39(4)53)43(63-49)37-58-38(3)52/h42-43,45-47,49H,7-37H2,1-6H3,(H,50,57)(H,51,56)/t42-,43+,45+,46-,47+,49+/m0/s1
SMILES: C1CCN2CCC[C@@H]([C@@H]2C1)COC(=O)NS(=O)(=O)OC3=C(C=C(C=C3)Cl)F
InChI: InChI=1S/C17H22ClFN2O5S/c18-13-6-7-16(14(19)10-13)26-27(23,24)20-17(22)25-11-12-4-3-9-21-8-2-1-5-15(12)21/h6-7,10,12,15H,1-5,8-9,11H2,(H,20,22)/t12-,15+/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1NC(=O)[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3CC[C@]4(C(C3(C)C)CC[C@@]5(C4C(=O)C=C6[C@]5(CC[C@@]7(C6C[C@@](CC7)(C)C(=O)O)C)C)C)C)O)O)O)CO)O)O
InChI: InChI=1S/C44H68N2O14/c1-20(48)45-27-29(51)28(50)24(19-47)58-36(27)46-35(55)33-31(53)30(52)32(54)37(60-33)59-26-10-11-42(6)25(39(26,2)3)9-12-44(8)34(42)23(49)17-21-22-18-41(5,38(56)57)14-13-40(22,4)15-16-43(21,44)7/h17,22,24-34,36-37,47,50-54H,9-16,18-19H2,1-8H3,(H,45,48)(H,46,55)(H,56,57)/t22?,24-,25?,26?,27-,28-,29-,30+,31+,32-,33+,34?,36?,37?,40-,41+,42+,43-,44-/m1/s1
SMILES: C1C[C@@H]2CC[C@@]3(O[C@@H]4[C@@]2([C@@H](C1)CCO4)OO3)C5=CC=CC=C5
InChI: InChI=1S/C18H22O4/c1-2-5-13(6-3-1)17-11-9-14-7-4-8-15-10-12-19-16(20-17)18(14,15)22-21-17/h1-3,5-6,14-16H,4,7-12H2/t14-,15+,16-,17+,18-/m1/s1
SMILES: CC1(OC[C@@H](O1)[C@@H]2[C@H](OC(O2)(C)C)[C@H]([C@H](CC(=C)C[C@H]3[C@H]([C@H](O[C@H]([C@@H]3OCC4=CC=CC=C4)OCC5=CC=CC=C5)COCC6=CC=CC=C6)OCC7=CC=CC=C7)O)O)C
InChI: InChI=1S/C50H62O11/c1-34(27-40(51)43(52)47-46(60-50(4,5)61-47)42-33-57-49(2,3)59-42)26-39-44(54-29-36-20-12-7-13-21-36)41(32-53-28-35-18-10-6-11-19-35)58-48(56-31-38-24-16-9-17-25-38)45(39)55-30-37-22-14-8-15-23-37/h6-25,39-48,51-52H,1,26-33H2,2-5H3/t39-,40-,41+,42+,43-,44+,45+,46+,47+,48+/m0/s1
SMILES: C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)CC(=O)OCC(=O)NC(=O)NC3=CC=CC=C3F
InChI: InChI=1S/C19H18FN3O6/c20-13-7-3-4-8-14(13)21-19(28)22-15(24)10-29-16(25)9-23-17(26)11-5-1-2-6-12(11)18(23)27/h1-4,7-8,11-12H,5-6,9-10H2,(H2,21,22,24,28)/t11-,12-/m1/s1
SMILES: CC1(OC2C[C@H]3CN(CC[C@@]3(CC2O1)C4=CC(=CC=C4)OC)C)C
InChI: InChI=1S/C20H29NO3/c1-19(2)23-17-11-15-13-21(3)9-8-20(15,12-18(17)24-19)14-6-5-7-16(10-14)22-4/h5-7,10,15,17-18H,8-9,11-13H2,1-4H3/t15-,17?,18?,20+/m0/s1
SMILES: C[C@H]1[C@@H](C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3(C2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C6=COC=C6)OC(=O)C)OC(=O)C)C
InChI: InChI=1S/C41H47NO19/c1-18-19(2)35(48)60-32-30(56-21(4)44)34(59-24(7)47)40(17-54-36(49)25-12-14-52-15-25)33(58-23(6)46)29(55-20(3)43)27-31(57-22(5)45)41(40,39(32,9)51)61-38(27,8)16-53-37(50)26-11-10-13-42-28(18)26/h10-15,18-19,27,29-34,51H,16-17H2,1-9H3/t18-,19-,27+,29+,30-,31+,32-,33+,34-,38-,39?,40+,41-/m0/s1
SMILES: COC1=CC(=CC(=C1OC)OC)C(=O)N[C@H]2[C@@H]3CCCCN3[C@@H](CO2)C4=CC=CC=C4
InChI: InChI=1S/C24H30N2O5/c1-28-20-13-17(14-21(29-2)22(20)30-3)23(27)25-24-18-11-7-8-12-26(18)19(15-31-24)16-9-5-4-6-10-16/h4-6,9-10,13-14,18-19,24H,7-8,11-12,15H2,1-3H3,(H,25,27)/t18-,19-,24+/m0/s1
SMILES: CCCCCCCCCCCCCCCCCCNC(=O)OC[C@@H]1[C@H]2CC[C@@H]([C@@H]1COP(=O)([O-])OCC[N+]3=CSC=C3)O2
InChI: InChI=1S/C32H57N2O7PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-33-32(35)38-25-28-29(31-19-18-30(28)41-31)26-40-42(36,37)39-23-21-34-22-24-43-27-34/h22,24,27-31H,2-21,23,25-26H2,1H3,(H-,33,35,36,37)/t28-,29+,30+,31-/m0/s1
SMILES: CCCCCCCCN(CCCCCCCC)SC1[C@@H]([C@H]([C@@H](O1)[C@@H](CO)O)O)O
InChI: InChI=1S/C22H45NO5S/c1-3-5-7-9-11-13-15-23(16-14-12-10-8-6-4-2)29-22-20(27)19(26)21(28-22)18(25)17-24/h18-22,24-27H,3-17H2,1-2H3/t18-,19-,20-,21+,22?/m1/s1
SMILES: C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC2CCCC2)NC)O)O
InChI: InChI=1S/C12H23NO4/c1-7-10(14)11(15)9(13-2)12(16-7)17-8-5-3-4-6-8/h7-15H,3-6H2,1-2H3/t7-,9-,10+,11-,12-/m1/s1
SMILES: C[C@@]12CC(=O)[C@@H]3[C@@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O
InChI: InChI=1S/C18H20O3/c1-18-9-15(20)17-12-5-3-11(19)8-10(12)2-4-13(17)14(18)6-7-16(18)21/h3,5,8,13-14,17,19H,2,4,6-7,9H2,1H3/t13-,14+,17+,18-/m1/s1
SMILES: C1C[C@@H]2C[C@H]1[C@H]([C@@H]2NS(=O)(=O)C3=CC4=C(C=C3)OC5=C4C=CC(=C5)[N+](=O)[O-])C/C=C\CCCC(=O)O
InChI: InChI=1S/C26H28N2O7S/c29-25(30)6-4-2-1-3-5-20-16-7-8-17(13-16)26(20)27-36(33,34)19-10-12-23-22(15-19)21-11-9-18(28(31)32)14-24(21)35-23/h1,3,9-12,14-17,20,26-27H,2,4-8,13H2,(H,29,30)/b3-1-/t16-,17+,20+,26+/m0/s1
SMILES: CCCCCCCCCCCCC[C@H]([C@H](C)[C@@H]1[C@H](COC(O1)(C)C)CC)OC(=O)[C@H](COCC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
InChI: InChI=1S/C42H65NO7/c1-6-8-9-10-11-12-13-14-15-16-23-28-38(33(3)39-36(7-2)31-48-42(4,5)50-39)49-40(44)37(32-46-29-34-24-19-17-20-25-34)43-41(45)47-30-35-26-21-18-22-27-35/h17-22,24-27,33,36-39H,6-16,23,28-32H2,1-5H3,(H,43,45)/t33-,36-,37-,38+,39+/m0/s1
SMILES: CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1OC(=O)C)OC2=C(C=C(C=C2)CO)Cl)C(=O)OC)OC(=O)C
InChI: InChI=1S/C20H23ClO11/c1-9(23)28-15-16(29-10(2)24)18(30-11(3)25)20(32-17(15)19(26)27-4)31-14-6-5-12(8-22)7-13(14)21/h5-7,15-18,20,22H,8H2,1-4H3/t15-,16-,17-,18+,20+/m0/s1
SMILES: CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1CCC2OCCO2)C(=O)O)C3=CC4=C(C(=C3)OC)OCO4
InChI: InChI=1S/C28H42N2O8/c1-4-6-10-29(11-7-5-2)24(31)17-30-16-20(19-14-22(34-3)27-23(15-19)37-18-38-27)26(28(32)33)21(30)8-9-25-35-12-13-36-25/h14-15,20-21,25-26H,4-13,16-18H2,1-3H3,(H,32,33)/t20-,21+,26-/m1/s1
SMILES: C1CC[C@@H]2CN(CC[C@@H]2C1)C(=O)C3=CC(=NN3C4=CC=CC=C4)C5CC5
InChI: InChI=1S/C22H27N3O/c26-22(24-13-12-16-6-4-5-7-18(16)15-24)21-14-20(17-10-11-17)23-25(21)19-8-2-1-3-9-19/h1-3,8-9,14,16-18H,4-7,10-13,15H2/t16-,18+/m0/s1
SMILES: CC1=CN(C(=O)N(C1=O)C)[C@H]2[C@@H]([C@]3([C@H](O2)CO[Si](C)(C)C(C)(C)C)C(=C(S(=O)(=O)O3)/C=C/CO)N)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C28H49N3O9SSi2/c1-18-16-31(25(34)30(8)23(18)33)24-22(39-43(11,12)27(5,6)7)28(20(38-24)17-37-42(9,10)26(2,3)4)21(29)19(14-13-15-32)41(35,36)40-28/h13-14,16,20,22,24,32H,15,17,29H2,1-12H3/b14-13+/t20-,22+,24-,28+/m1/s1
SMILES: CCO[C@H]1[C@H]2[C@]([C@@H](N(O2)C)C3=CC=CC=C3)(C(=O)O1)[S@@](=O)C4=CC=C(C=C4)C
InChI: InChI=1S/C21H23NO5S/c1-4-25-19-18-21(20(23)26-19,28(24)16-12-10-14(2)11-13-16)17(22(3)27-18)15-8-6-5-7-9-15/h5-13,17-19H,4H2,1-3H3/t17-,18-,19+,21+,28-/m0/s1
SMILES: C1CC[C@@]2(CCN[C@@H]([C@H]2C1)C3=CC(=CC=C3)OCC4=CC=CC=C4)O
InChI: InChI=1S/C22H27NO2/c24-22-12-5-4-11-20(22)21(23-14-13-22)18-9-6-10-19(15-18)25-16-17-7-2-1-3-8-17/h1-3,6-10,15,20-21,23-24H,4-5,11-14,16H2/t20-,21-,22+/m1/s1
SMILES: CC1=CC(=CC=C1)O[C@@H]2[C@H]([C@@H]([C@@H]3[C@@H](O2)CO[C@@H](O3)C4=CC=CC=C4)O)NC(=O)C
InChI: InChI=1S/C22H25NO6/c1-13-7-6-10-16(11-13)27-22-18(23-14(2)24)19(25)20-17(28-22)12-26-21(29-20)15-8-4-3-5-9-15/h3-11,17-22,25H,12H2,1-2H3,(H,23,24)/t17-,18-,19-,20-,21-,22-/m0/s1
SMILES: CC(C)C(C)(C)OC[C@H]1[C@@H](OC2(O1)CCCC[C@@H]3[C@H]2C3)COC(C)(C)C(C)C
InChI: InChI=1S/C24H44O4/c1-16(2)22(5,6)25-14-20-21(15-26-23(7,8)17(3)4)28-24(27-20)12-10-9-11-18-13-19(18)24/h16-21H,9-15H2,1-8H3/t18-,19+,20-,21-/m0/s1
SMILES: C1[C@H]([C@H](CN1C(=O)[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=CC4=C(N3)C(=CS4)Cl)O)O)O
InChI: InChI=1S/C21H22ClN3O5S/c22-12-10-31-17-7-14(23-18(12)17)20(29)24-13(6-11-4-2-1-3-5-11)19(28)21(30)25-8-15(26)16(27)9-25/h1-5,7,10,13,15-16,19,23,26-28H,6,8-9H2,(H,24,29)/t13-,15-,16+,19+/m0/s1
SMILES: COC(=O)[C@@H]1[C@H]2CC[C@H](N2CC=CI)C[C@@H]1C3=CC=C(C=C3)F
InChI: InChI=1S/C18H21FINO2/c1-23-18(22)17-15(12-3-5-13(19)6-4-12)11-14-7-8-16(17)21(14)10-2-9-20/h2-6,9,14-17H,7-8,10-11H2,1H3/t14-,15+,16+,17-/m0/s1
SMILES: CC(=O)O[C@H]1C[C@H]2[C@@](CCC3[C@@]2(CCCC3(C)C)C)([C@H]4[C@]1(C5=C(C=C4)C(=O)O[C@@H]5O)C)C
InChI: InChI=1S/C27H38O5/c1-15(28)31-20-14-19-25(4)12-7-11-24(2,3)17(25)10-13-26(19,5)18-9-8-16-21(27(18,20)6)23(30)32-22(16)29/h8-9,17-20,23,30H,7,10-14H2,1-6H3/t17?,18-,19+,20-,23-,25-,26-,27+/m0/s1
SMILES: C[C@@H]1[C@@H](OC2(O1)[C@H]3CC[C@@]([C@@H]2OC(=O)C(CC4=CC=CC=C4)C5=CC=CC=C5)(C3(C)C)C)C
InChI: InChI=1S/C29H36O4/c1-19-20(2)33-29(32-19)24-16-17-28(5,27(24,3)4)26(29)31-25(30)23(22-14-10-7-11-15-22)18-21-12-8-6-9-13-21/h6-15,19-20,23-24,26H,16-18H2,1-5H3/t19-,20+,23?,24-,26-,28-,29?/m0/s1
SMILES: C[C@H]1[C@H](N[C@@H]([C@@H](C1=O)C)C2=C(C=CC=C2Br)O)C3=C(C=CC=C3Br)O
InChI: InChI=1S/C19H19Br2NO3/c1-9-17(15-11(20)5-3-7-13(15)23)22-18(10(2)19(9)25)16-12(21)6-4-8-14(16)24/h3-10,17-18,22-24H,1-2H3/t9-,10-,17-,18-/m0/s1
SMILES: CCOC1=C(C=CC(=C1)[C@H]2[C@@H](C(=O)C[C@@]([C@@H]2C(=O)OC(C)C)(C)O)C(=O)OC(C)C)O
InChI: InChI=1S/C23H32O8/c1-7-29-17-10-14(8-9-15(17)24)18-19(21(26)30-12(2)3)16(25)11-23(6,28)20(18)22(27)31-13(4)5/h8-10,12-13,18-20,24,28H,7,11H2,1-6H3/t18-,19+,20-,23+/m0/s1
SMILES: C[C@@]12[C@H](CCC([C@H]1C[C@H]([C@]34[C@H]2C[C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)O)(C)C)O
InChI: InChI=1S/C20H30O5/c1-9-15-10(21)7-12-19(4)11(18(2,3)6-5-13(19)22)8-14(23)20(12,16(9)24)17(15)25/h10-15,17,21-23,25H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14+,15+,17+,19+,20-/m0/s1
SMILES: C[N+]1=C(N([C@@H]2[C@H]1CCCC2)CCCC(=O)[O-])C3=CC(=C(C=C3)Cl)Cl
InChI: InChI=1S/C18H22Cl2N2O2/c1-21-15-5-2-3-6-16(15)22(10-4-7-17(23)24)18(21)12-8-9-13(19)14(20)11-12/h8-9,11,15-16H,2-7,10H2,1H3/t15-,16+/m1/s1
SMILES: COC1=C(C(=CC(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)NC6=CC=C(C=C6)F)C7=CC=C(C=C7)Cl)C(=O)N(C4=O)C8=CC=C(C=C8)C(=O)C9=CC=CC=C9)I)O
InChI: InChI=1S/C46H34ClFIN3O7/c1-59-37-22-26(21-36(49)41(37)54)39-32-19-20-33-38(44(57)51(42(33)55)31-17-7-25(8-18-31)40(53)24-5-3-2-4-6-24)34(32)23-35-43(56)52(50-30-15-13-29(48)14-16-30)45(58)46(35,39)27-9-11-28(47)12-10-27/h2-19,21-22,33-35,38-39,50,54H,20,23H2,1H3/t33-,34+,35-,38-,39-,46+/m0/s1
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](NC[C@@H](CC2([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC3(O2)CCOCC3)C)OC4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)C)C)C)O)(C)O
InChI: InChI=1S/C34H62N2O10/c1-11-25-33(8,40)28(38)23(6)35-18-19(2)17-32(7)29(44-31-26(37)24(36(9)10)16-20(3)42-31)21(4)27(22(5)30(39)43-25)45-34(46-32)12-14-41-15-13-34/h19-29,31,35,37-38,40H,11-18H2,1-10H3/t19-,20-,21+,22-,23-,24+,25-,26-,27+,28-,29-,31?,32?,33-/m1/s1
SMILES: CC1=C(C=CC(=C1)Cl)OCC(=O)NNC(=O)[C@@H]2C[C@H]2C3=CC=CC=C3
InChI: InChI=1S/C19H19ClN2O3/c1-12-9-14(20)7-8-17(12)25-11-18(23)21-22-19(24)16-10-15(16)13-5-3-2-4-6-13/h2-9,15-16H,10-11H2,1H3,(H,21,23)(H,22,24)/t15-,16+/m0/s1
SMILES: CC1=C2[C@](CCC(=O)N2C)(C3CC[C@]4([C@H](C3C1)CC[C@@H]4C(=O)NC5=CC=CC=C5C(F)(F)F)C)C
InChI: InChI=1S/C28H35F3N2O2/c1-16-15-17-18-9-10-21(25(35)32-22-8-6-5-7-20(22)28(29,30)31)26(18,2)13-11-19(17)27(3)14-12-23(34)33(4)24(16)27/h5-8,17-19,21H,9-15H2,1-4H3,(H,32,35)/t17?,18-,19?,21+,26-,27+/m0/s1
SMILES: C[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)C(=O)N)NC(=O)C(CC(C)C)CC(=O)NO
InChI: InChI=1S/C37H60N12O10S/c1-20(2)12-22(13-29(51)49-59)35(56)44-21(3)34(55)46-25(14-23-15-39-19-43-23)36(57)42-16-30(52)41-17-31(53)45-24(33(38)54)8-6-7-11-40-28(50)10-5-4-9-27-32-26(18-60-27)47-37(58)48-32/h15,19-22,24-27,32,59H,4-14,16-18H2,1-3H3,(H2,38,54)(H,39,43)(H,40,50)(H,41,52)(H,42,57)(H,44,56)(H,45,53)(H,46,55)(H,49,51)(H2,47,48,58)/t21-,22?,24-,25-,26-,27-,32-/m0/s1
SMILES: C1=CC=C(C=C1)CO[C@H]2[C@@H]([C@H](OC([C@@H]2OCC3=CC=CC=C3)O)C(=O)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C34H34O7/c35-33(40-24-28-19-11-4-12-20-28)32-30(38-22-26-15-7-2-8-16-26)29(37-21-25-13-5-1-6-14-25)31(34(36)41-32)39-23-27-17-9-3-10-18-27/h1-20,29-32,34,36H,21-24H2/t29-,30-,31+,32-,34?/m0/s1
SMILES: CC[C@H](C1=CC=CC=C1)C(=O)OC[C@]23[C@H](O2)[C@H](C(=CC3=O)NC(=O)C)OC(=O)[C@H](CC)C4=CC=CC=C4
InChI: InChI=1S/C29H31NO7/c1-4-21(19-12-8-6-9-13-19)27(33)35-17-29-24(32)16-23(30-18(3)31)25(26(29)37-29)36-28(34)22(5-2)20-14-10-7-11-15-20/h6-16,21-22,25-26H,4-5,17H2,1-3H3,(H,30,31)/t21-,22-,25+,26-,29+/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C(=O)[C@H]3[C@H](O2)CO[Si](O[Si](O3)(C(C)C)C(C)C)(C(C)C)C(C)C
InChI: InChI=1S/C22H38N2O7Si2/c1-12(2)32(13(3)4)28-11-17-19(30-33(31-32,14(5)6)15(7)8)18(25)21(29-17)24-10-16(9)20(26)23-22(24)27/h10,12-15,17,19,21H,11H2,1-9H3,(H,23,26,27)/t17-,19-,21-/m1/s1
SMILES: C[C@@H]1COC(=O)[C@H]([C@H]1C2=C(C(=C(C=C2)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C19H22O8/c1-9-6-7-14(17(26-12(4)21)16(9)25-11(3)20)15-10(2)8-24-19(23)18(15)27-13(5)22/h6-7,10,15,18H,8H2,1-5H3/t10-,15-,18+/m1/s1
SMILES: CCOC(=O)C1=C(SC(=C1COC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)C(=O)NC)N
InChI: InChI=1S/C19H26N2O5S/c1-3-25-19(24)15-13(16(18(23)21-2)27-17(15)20)9-26-14(22)8-12-7-10-4-5-11(12)6-10/h10-12H,3-9,20H2,1-2H3,(H,21,23)/t10-,11+,12+/m0/s1
SMILES: CCOC(=O)C1=C(SC(=C1C)C)N2C(=O)[C@H]3[C@@H](N(O[C@@H]3C2=O)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)C
InChI: InChI=1S/C27H25ClN2O5S/c1-5-34-27(33)20-15(3)16(4)36-26(20)29-24(31)21-22(17-8-6-14(2)7-9-17)30(35-23(21)25(29)32)19-12-10-18(28)11-13-19/h6-13,21-23H,5H2,1-4H3/t21-,22-,23-/m0/s1
SMILES: CCOC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)F)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C17H29FN2O5Si/c1-7-23-10-13-12(25-26(5,6)17(2,3)4)8-14(24-13)20-9-11(18)15(21)19-16(20)22/h9,12-14H,7-8,10H2,1-6H3,(H,19,21,22)/t12-,13+,14+/m0/s1
SMILES: COC[C@H]1CC2=CC(=C(C=C2[C@H]([C@@H]1COC)C3=CC(=C(C=C3)OC)OC)OC)OC
InChI: InChI=1S/C24H32O6/c1-25-13-17-9-16-11-22(29-5)23(30-6)12-18(16)24(19(17)14-26-2)15-7-8-20(27-3)21(10-15)28-4/h7-8,10-12,17,19,24H,9,13-14H2,1-6H3/t17-,19-,24-/m1/s1
SMILES: C1C[C@H]2[C@@](C1)([N+](=C3[C@@]2(C4=NON=C4CC3)O)[O-])N5CCOCC5
InChI: InChI=1S/C15H20N4O4/c20-15-11-2-1-5-14(11,18-6-8-22-9-7-18)19(21)12(15)4-3-10-13(15)17-23-16-10/h11,20H,1-9H2/t11-,14+,15-/m0/s1
SMILES: CC(=C)[C@H]1CC[C@]2([C@@H]1[C@@H]3CC[C@@H]4[C@@]5(CC[C@@H](C([C@@H]5CC[C@@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CCC(=O)O)C)COC(=O)CCC(=O)O
InChI: InChI=1S/C38H58O8/c1-23(2)24-14-19-38(22-45-31(43)12-10-29(39)40)21-20-36(6)25(33(24)38)8-9-27-35(5)17-16-28(46-32(44)13-11-30(41)42)34(3,4)26(35)15-18-37(27,36)7/h24-28,33H,1,8-22H2,2-7H3,(H,39,40)(H,41,42)/t24-,25+,26+,27-,28+,33+,35-,36-,37+,38-/m1/s1
SMILES: C1CCC(CC1)N2C(=O)[C@@H]3[C@H]([NH2+][C@@]4([C@@H]3C2=O)C5=CC=CC=C5NC4=O)CC(=O)N
InChI: InChI=1S/C21H24N4O4/c22-15(26)10-14-16-17(19(28)25(18(16)27)11-6-2-1-3-7-11)21(24-14)12-8-4-5-9-13(12)23-20(21)29/h4-5,8-9,11,14,16-17,24H,1-3,6-7,10H2,(H2,22,26)(H,23,29)/p+1/t14-,16-,17+,21-/m1/s1
SMILES: CN(C1=NC=NC2=C1C(=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C#N)N
InChI: InChI=1S/C13H16N6O4/c1-18(15)11-8-6(2-14)3-19(12(8)17-5-16-11)13-10(22)9(21)7(4-20)23-13/h3,5,7,9-10,13,20-22H,4,15H2,1H3/t7-,9-,10-,13-/m1/s1
SMILES: C[C@H]1C=C([C@H]2[C@H]([C@@]1(CO[C@@H]2C3=CC=CO3)COC(=O)C4=CC=CC=C4)C)C
InChI: InChI=1S/C23H26O4/c1-15-12-16(2)23(14-27-22(24)18-8-5-4-6-9-18)13-26-21(20(15)17(23)3)19-10-7-11-25-19/h4-12,16-17,20-21H,13-14H2,1-3H3/t16-,17+,20-,21+,23-/m0/s1
SMILES: CCOC(=O)[C@H]1CC2=C(N1[C@H]3[C@@H]([C@@](OC4=C3C=C(C=C4)[N+](=O)[O-])(C)C(OC)OC)O)C=CC(=C2)OC
InChI: InChI=1S/C25H30N2O9/c1-6-35-23(29)19-12-14-11-16(32-3)8-9-18(14)26(19)21-17-13-15(27(30)31)7-10-20(17)36-25(2,22(21)28)24(33-4)34-5/h7-11,13,19,21-22,24,28H,6,12H2,1-5H3/t19-,21-,22+,25+/m1/s1
SMILES: CC(C)C1=CC(=O)C2=C(C1=O)CC[C@@H]3[C@@]2(CCC[C@]3(C)C=O)C
InChI: InChI=1S/C20H26O3/c1-12(2)14-10-15(22)17-13(18(14)23)6-7-16-19(3,11-21)8-5-9-20(16,17)4/h10-12,16H,5-9H2,1-4H3/t16-,19+,20-/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC(=O)[C@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C(C)(C)C)C)C
InChI: InChI=1S/C34H56O3/c1-21(2)12-11-13-22(3)25-20-26(35)29-23-14-15-27-32(7,8)28(37-30(36)31(4,5)6)17-19-33(27,9)24(23)16-18-34(25,29)10/h21-22,25,27-29H,11-20H2,1-10H3/t22-,25-,27+,28+,29+,33-,34-/m1/s1
SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CSC(F)F)C(=O)OC(C3=CC=CC=C3)C4=CC=CC=C4)SCSC5=NNN=C5
InChI: InChI=1S/C26H23F2N5O4S4/c27-26(28)39-13-18(34)30-20-23(35)33-21(17(12-38-24(20)33)40-14-41-19-11-29-32-31-19)25(36)37-22(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-11,20,22,24,26H,12-14H2,(H,30,34)(H,29,31,32)/t20-,24-/m1/s1
SMILES: CC1=C(C=CC=C1Cl)NC(=O)[C@H]2[C@@H](C2(C)C)C=C(Cl)Cl
InChI: InChI=1S/C15H16Cl3NO/c1-8-10(16)5-4-6-11(8)19-14(20)13-9(7-12(17)18)15(13,2)3/h4-7,9,13H,1-3H3,(H,19,20)/t9-,13+/m0/s1
SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=O)C(=C5C(=C4)C(=CC(=C5O)O)/C=C/C(=O)O)O
InChI: InChI=1S/C30H22O14/c31-14-8-17(32)16-10-23(29(43-22(16)9-14)12-5-18(33)26(39)19(34)6-12)44-30(42)13-3-15-11(1-2-24(37)38)4-20(35)27(40)25(15)28(41)21(36)7-13/h1-9,23,29,31-35,39-40H,10H2,(H,36,41)(H,37,38)/b2-1+/t23-,29-/m1/s1
SMILES: C[C@@]1(CC(=O)[C@@H]([C@@H]([C@H]1C(=O)OC)C2=CC(=C(C=C2)Cl)Cl)C(=O)OC)O
InChI: InChI=1S/C17H18Cl2O6/c1-17(23)7-11(20)13(15(21)24-2)12(14(17)16(22)25-3)8-4-5-9(18)10(19)6-8/h4-6,12-14,23H,7H2,1-3H3/t12-,13-,14-,17-/m0/s1
SMILES: CCCOC(=O)C1=C(SC(=C1C2=CC=C(C=C2)F)C)NC(=O)[C@@H]3CC=CC[C@H]3C(=O)[O-]
InChI: InChI=1S/C23H24FNO5S/c1-3-12-30-23(29)19-18(14-8-10-15(24)11-9-14)13(2)31-21(19)25-20(26)16-6-4-5-7-17(16)22(27)28/h4-5,8-11,16-17H,3,6-7,12H2,1-2H3,(H,25,26)(H,27,28)/p-1/t16-,17-/m1/s1
SMILES: CC[C@H](CCC(C)[C@H]1CCC2[C@@]1(CCC3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
InChI: InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20?,21-,23+,24+,25-,26?,27?,28+,29-/m1/s1
SMILES: CN1[C@H]([C@H](/C(=C/C(=O)OC)/O1)C(=O)OC)C2=CC=CC=C2
InChI: InChI=1S/C15H17NO5/c1-16-14(10-7-5-4-6-8-10)13(15(18)20-3)11(21-16)9-12(17)19-2/h4-9,13-14H,1-3H3/b11-9-/t13-,14-/m0/s1
SMILES: C[C@H](CCC(C(C)(C)O)(F)F)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI: InChI=1S/C27H44F2O2/c1-17(10-15-27(28,29)24(2,3)31)21-8-9-22-20-7-6-18-16-19(30)11-13-25(18,4)23(20)12-14-26(21,22)5/h6,17,19-23,30-31H,7-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,25+,26-/m1/s1
SMILES: CCO[C@H]1[C@@H]([C@H](C=C(O1)C(=O)NCC2=CC=C(C=C2)F)C3=CC=CC=C3)CCCO
InChI: InChI=1S/C24H28FNO4/c1-2-29-24-20(9-6-14-27)21(18-7-4-3-5-8-18)15-22(30-24)23(28)26-16-17-10-12-19(25)13-11-17/h3-5,7-8,10-13,15,20-21,24,27H,2,6,9,14,16H2,1H3,(H,26,28)/t20-,21-,24-/m1/s1
SMILES: C1=CC=C(C=C1)N2[C@@H]([C@@H]3[C@@H](O2)C(=O)N(C3=O)C4=CC=CC=C4C(F)(F)F)C5=CC=C(C=C5)Br
InChI: InChI=1S/C24H16BrF3N2O3/c25-15-12-10-14(11-13-15)20-19-21(33-30(20)16-6-2-1-3-7-16)23(32)29(22(19)31)18-9-5-4-8-17(18)24(26,27)28/h1-13,19-21H/t19-,20-,21-/m1/s1
SMILES: C[C@H]1C/C=C\C=C/C=C\C=C[C@H](C[C@H]2[C@@H]([C@@H](C[C@](O2)(C[C@H](C[C@@H]3[C@H](O3)/C=C\C(=O)O1)O)O)O)C(=O)O)O[C@@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O)N)O
InChI: InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3?,7-5-,8-6-,11-9?,13-12-/t18-,19-,20-,21+,22+,23+,24+,25-,27+,28+,29+,30-,32+,33+/m0/s1
SMILES: CCCCCCCCCCCCCCCCOC[C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OC(=O)C)O
InChI: InChI=1S/C48H70O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-25-32-51-36-43(50)37-55-48-47(56-39(2)49)46(54-35-42-30-23-18-24-31-42)45(53-34-41-28-21-17-22-29-41)44(57-48)38-52-33-40-26-19-16-20-27-40/h16-24,26-31,43-48,50H,3-15,25,32-38H2,1-2H3/t43-,44-,45-,46+,47-,48-/m1/s1
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4C#C)C
InChI: InChI=1S/C21H26O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h1,6,13,17-19H,5,7-12H2,2-3H3/t17-,18-,19-,20+,21-/m0/s1
SMILES: C1=CC=C(C=C1)CN2C(=O)[C@@H]3[C@@H](N(O[C@@H]3C2=O)C4=CC=CC=C4)C5=C(C=CC(=C5)Br)O
InChI: InChI=1S/C24H19BrN2O4/c25-16-11-12-19(28)18(13-16)21-20-22(31-27(21)17-9-5-2-6-10-17)24(30)26(23(20)29)14-15-7-3-1-4-8-15/h1-13,20-22,28H,14H2/t20-,21+,22+/m1/s1
SMILES: CCCCCC1(O[C@@H]2C=C(C[C@H]([C@@H]2O1)O)C(=O)N3CCC[C@@H]3C(=O)NCCO)CCCCC
InChI: InChI=1S/C25H42N2O6/c1-3-5-7-11-25(12-8-6-4-2)32-21-17-18(16-20(29)22(21)33-25)24(31)27-14-9-10-19(27)23(30)26-13-15-28/h17,19-22,28-29H,3-16H2,1-2H3,(H,26,30)/t19-,20-,21-,22+/m1/s1
SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCCCCCCCO[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC
InChI: InChI=1S/C58H110NO17P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-32-36-40-52(64)71-46-49(75-53(65)41-37-33-29-27-25-23-21-19-17-15-13-11-9-7-5-2)47-74-77(69,70)73-43-39-35-31-30-34-38-42-72-58(57(67)68)44-50(62)54(59-48(3)61)56(76-58)55(66)51(63)45-60/h49-51,54-56,60,62-63,66H,4-47H2,1-3H3,(H,59,61)(H,67,68)(H,69,70)/t49?,50-,51+,54+,55+,56+,58+/m0/s1
SMILES: CCOC(=O)C1=C(C(=O)[C@H]2[C@@H]1[C@@H]3CC(=O)[C@H]2O3)C4=CC=CC=C4
InChI: InChI=1S/C18H16O5/c1-2-22-18(21)14-12(9-6-4-3-5-7-9)16(20)15-13(14)11-8-10(19)17(15)23-11/h3-7,11,13,15,17H,2,8H2,1H3/t11-,13+,15+,17+/m0/s1
SMILES: C[C@H]1CC[C@H]2[C@@]([C@]1(C)CC=C)(O2)CCCOCC3=CC=C(C=C3)OC
InChI: InChI=1S/C22H32O3/c1-5-13-21(3)17(2)7-12-20-22(21,25-20)14-6-15-24-16-18-8-10-19(23-4)11-9-18/h5,8-11,17,20H,1,6-7,12-16H2,2-4H3/t17-,20-,21+,22-/m0/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)NC(=O)COC(=O)C2=CC=CC=C2N3CCCC3=O
InChI: InChI=1S/C21H28N2O4/c1-14-7-5-9-17(15(14)2)22-19(24)13-27-21(26)16-8-3-4-10-18(16)23-12-6-11-20(23)25/h3-4,8,10,14-15,17H,5-7,9,11-13H2,1-2H3,(H,22,24)/t14-,15+,17-/m0/s1
SMILES: CCC[C@H]1[C@@H](C/C(=C/C=C/2\CCC[C@]3([C@H]2CCC3[C@H](C)CCCC(C)(C)O)C)/C(=C)[C@H]1O)O
InChI: InChI=1S/C30H50O3/c1-7-10-24-27(31)19-23(21(3)28(24)32)14-13-22-12-9-18-30(6)25(15-16-26(22)30)20(2)11-8-17-29(4,5)33/h13-14,20,24-28,31-33H,3,7-12,15-19H2,1-2,4-6H3/b22-13+,23-14-/t20-,24+,25?,26+,27-,28-,30-/m1/s1
SMILES: C1=CC=C2C(=C1)C=CC=C2N3C(=O)[C@H]4[C@H](C3=O)C5(C6=CC=CC=C6C4C7=CC=CC=C75)CO
InChI: InChI=1S/C29H21NO3/c31-16-29-21-13-5-3-11-19(21)24(20-12-4-6-14-22(20)29)25-26(29)28(33)30(27(25)32)23-15-7-9-17-8-1-2-10-18(17)23/h1-15,24-26,31H,16H2/t24?,25-,26-,29?/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C(C=C3C(=C2)C=CC(=O)O3)O)CO)O)O
InChI: InChI=1S/C17H19NO9/c1-7(20)18-14-16(24)15(23)12(6-19)27-17(14)26-11-4-8-2-3-13(22)25-10(8)5-9(11)21/h2-5,12,14-17,19,21,23-24H,6H2,1H3,(H,18,20)/t12-,14-,15-,16-,17-/m1/s1
SMILES: C[C@@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)OCCOC3=CC=CC=C3Cl
InChI: InChI=1S/C19H23ClN2O5/c1-13-6-4-5-9-19(13)17(24)22(18(25)21-19)12-16(23)27-11-10-26-15-8-3-2-7-14(15)20/h2-3,7-8,13H,4-6,9-12H2,1H3,(H,21,25)/t13-,19-/m1/s1
SMILES: C1[C@H]([C@@H]([C@H](OC1OCC2=NC=C3N2C4=C(C=C(C=C4)Cl)C(=NC3)C5=CC=CC=C5F)CO)O)O
InChI: InChI=1S/C24H23ClFN3O5/c25-13-5-6-18-16(7-13)23(15-3-1-2-4-17(15)26)28-10-14-9-27-21(29(14)18)12-33-22-8-19(31)24(32)20(11-30)34-22/h1-7,9,19-20,22,24,30-32H,8,10-12H2/t19-,20-,22?,24+/m1/s1
SMILES: CC(C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](S2)CO)O)O)Cl
InChI: InChI=1S/C11H15ClN2O5S/c1-4(12)5-2-14(11(19)13-9(5)18)10-8(17)7(16)6(3-15)20-10/h2,4,6-8,10,15-17H,3H2,1H3,(H,13,18,19)/t4?,6-,7-,8-,10-/m1/s1
SMILES: C[C@@H]1C[C@H]([C@@H](C[NH+]1C)C)[NH2+][C@@H](C)C2=CC=CC=C2
InChI: InChI=1S/C16H26N2/c1-12-11-18(4)13(2)10-16(12)17-14(3)15-8-6-5-7-9-15/h5-9,12-14,16-17H,10-11H2,1-4H3/p+2/t12-,13-,14+,16-/m1/s1
SMILES: C1[C@@H]2[C@@H]3[C@H]([C@H]1[C@@H]([C@@H]2Br)Br)C(=O)N(C3=O)C4=CC=CC(=C4)C(F)(F)F
InChI: InChI=1S/C16H12Br2F3NO2/c17-12-8-5-9(13(12)18)11-10(8)14(23)22(15(11)24)7-3-1-2-6(4-7)16(19,20)21/h1-4,8-13H,5H2/t8-,9+,10-,11+,12-,13+
SMILES: C[C@H]1CCCC[C@@H]1N[C@H]2CC(=O)N(C2=O)C3=CC=C(C=C3)C
InChI: InChI=1S/C18H24N2O2/c1-12-7-9-14(10-8-12)20-17(21)11-16(18(20)22)19-15-6-4-3-5-13(15)2/h7-10,13,15-16,19H,3-6,11H2,1-2H3/t13-,15-,16-/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)CNC(=O)C4=CC=CC=C4)CN5CCN(CC5)C6=CC=C(C=C6)[N+](=O)[O-]
InChI: InChI=1S/C37H40N4O6/c1-26-34(24-39-19-21-40(22-20-39)32-15-17-33(18-16-32)41(44)45)46-37(47-35(26)29-11-9-28(25-42)10-12-29)31-13-7-27(8-14-31)23-38-36(43)30-5-3-2-4-6-30/h2-18,26,34-35,37,42H,19-25H2,1H3,(H,38,43)/t26-,34+,35+,37+/m1/s1