EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CCN[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2C[C@@H]([C@]4([C@H]3CC[C@@H]4[C@H](C)CCCN5CCN(CC5)C)C)O)C
InChI: InChI=1S/C31H57N3O/c1-6-32-24-13-14-30(3)23(20-24)9-10-25-27-12-11-26(31(27,4)29(35)21-28(25)30)22(2)8-7-15-34-18-16-33(5)17-19-34/h22-29,32,35H,6-21H2,1-5H3/t22-,23-,24+,25+,26-,27+,28+,29+,30+,31-/m1/s1
SMILES: CCN1CC=C2[C@H](C1)[C@@H](C(C(=N)C2C#N)(C#N)C#N)C3=CC=C(C=C3)SC
InChI: InChI=1S/C21H21N5S/c1-3-26-9-8-16-17(10-22)20(25)21(12-23,13-24)19(18(16)11-26)14-4-6-15(27-2)7-5-14/h4-8,17-19,25H,3,9,11H2,1-2H3/t17?,18-,19-/m0/s1
SMILES: CC1=C(C=CC2=C1NC(=O)[C@]23[C@H]4[C@@H]([C@@H](N3)CC(=O)N)C(=O)N(C4=O)C5=C(C6=C(S5)CCCC6)C#N)Cl
InChI: InChI=1S/C25H22ClN5O4S/c1-10-14(26)7-6-13-20(10)29-24(35)25(13)19-18(15(30-25)8-17(28)32)21(33)31(22(19)34)23-12(9-27)11-4-2-3-5-16(11)36-23/h6-7,15,18-19,30H,2-5,8H2,1H3,(H2,28,32)(H,29,35)/t15-,18+,19-,25+/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(=C4)CN5C(=O)C6=CC=CC=C6C5=O)CSC7=NC(=C(O7)C8=CC=CC=C8)C9=CC=CC=C9
InChI: InChI=1S/C49H40N2O6S/c1-31-42(30-58-49-50-43(35-12-4-2-5-13-35)45(57-49)36-14-6-3-7-15-36)55-48(56-44(31)37-21-19-32(29-52)20-22-37)38-25-23-34(24-26-38)39-16-10-11-33(27-39)28-51-46(53)40-17-8-9-18-41(40)47(51)54/h2-27,31,42,44,48,52H,28-30H2,1H3/t31-,42+,44+,48+/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)NC4=CC=C(C=C4)OC5=CC=CC=C5)CSC6=NC7=CC=CC=C7S6
InChI: InChI=1S/C39H35N3O5S2/c1-25-34(24-48-39-42-33-12-5-6-13-35(33)49-39)46-37(47-36(25)27-16-14-26(23-43)15-17-27)28-8-7-9-30(22-28)41-38(44)40-29-18-20-32(21-19-29)45-31-10-3-2-4-11-31/h2-22,25,34,36-37,43H,23-24H2,1H3,(H2,40,41,44)/t25-,34+,36+,37+/m0/s1
SMILES: C[C@H]1[C@@H]2[C@H]([C@@H](CC[C@]2(CC3=C1N=C(S3)CS(=O)(=O)C4=CC=C(C=C4)Cl)C)[C@H](C)C(=O)NCCN5CCOCC5)O
InChI: InChI=1S/C29H40ClN3O5S2/c1-18(28(35)31-10-11-33-12-14-38-15-13-33)22-8-9-29(3)16-23-26(19(2)25(29)27(22)34)32-24(39-23)17-40(36,37)21-6-4-20(30)5-7-21/h4-7,18-19,22,25,27,34H,8-17H2,1-3H3,(H,31,35)/t18-,19-,22-,25+,27-,29-/m0/s1
SMILES: C[C@]1(C[C@H]2[C@@H](C[C@H]3[C@H](O2)CO[Si](O3)(C(C)(C)C)C(C)(C)C)O[C@H]1C[C@@H]4[C@@](O4)(C)CO)O
InChI: InChI=1S/C23H42O7Si/c1-20(2,3)31(21(4,5)6)26-12-17-15(30-31)9-14-16(27-17)11-22(7,25)18(28-14)10-19-23(8,13-24)29-19/h14-19,24-25H,9-13H2,1-8H3/t14-,15+,16+,17-,18+,19-,22-,23-/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(=NC(=O)CCC6=CC=C(C=C6)N7C(=O)CC(C7=O)SCC(=O)N)CO)O)N)O
InChI: InChI=1S/C42H44N4O14S/c1-18-36(51)23(43)12-31(59-18)60-25-15-42(57,14-22-33(25)40(55)35-34(38(22)53)37(52)21-4-3-5-24(58-2)32(21)39(35)54)27(16-47)45-29(49)11-8-19-6-9-20(10-7-19)46-30(50)13-26(41(46)56)61-17-28(44)48/h3-7,9-10,18,23,25-26,31,36,47,51,53,55,57H,8,11-17,43H2,1-2H3,(H2,44,48)/t18-,23-,25-,26?,31-,36+,42-/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)CNC(=O)C(Cl)(Cl)Cl)CN5[C@@H]6CCCC[C@@H]6CC[C@@H]5C(=O)NC(C)(C)C
InChI: InChI=1S/C42H52Cl3N3O5/c1-26-36(24-48-34-14-6-5-10-29(34)19-20-35(48)38(50)47-41(2,3)4)52-39(53-37(26)30-17-15-27(25-49)16-18-30)33-13-8-12-32(22-33)31-11-7-9-28(21-31)23-46-40(51)42(43,44)45/h7-9,11-13,15-18,21-22,26,29,34-37,39,49H,5-6,10,14,19-20,23-25H2,1-4H3,(H,46,51)(H,47,50)/t26-,29-,34-,35-,36+,37+,39+/m1/s1
SMILES: C[NH+](C)CCNC(=O)[C@@]1(C[C@H]([C@H]([C@H](C1)OC)O)O)OCC2=CC=C(C=C2)F
InChI: InChI=1S/C19H29FN2O5/c1-22(2)9-8-21-18(25)19(10-15(23)17(24)16(11-19)26-3)27-12-13-4-6-14(20)7-5-13/h4-7,15-17,23-24H,8-12H2,1-3H3,(H,21,25)/p+1/t15-,16+,17-,19+/m1/s1
SMILES: CC1(O[C@@H]2[C@H](O1)[C@H](O[C@@H]([C@H]2OCC3=CC=C(C=C3)OC)[C@H](C=C)O)OCC[Si](C)(C)C)C
InChI: InChI=1S/C24H38O7Si/c1-8-18(25)19-20(28-15-16-9-11-17(26-4)12-10-16)21-22(31-24(2,3)30-21)23(29-19)27-13-14-32(5,6)7/h8-12,18-23,25H,1,13-15H2,2-7H3/t18-,19+,20+,21-,22-,23-/m0/s1
SMILES: C[C@H]1/C=C/[C@H]([C@H](CCCC[C@H](OC(=O)C(C([C@@H]([C@H]([C@@H]([C@H]1O[Si](C)(C)C)C)O[Si](C(C)C)(C(C)C)C(C)C)OC)O)C)C2=CC=CC=C2)OC)OC
InChI: InChI=1S/C41H74O8Si2/c1-27(2)51(28(3)4,29(5)6)49-39-32(9)38(48-50(13,14)15)30(7)25-26-36(45-11)35(44-10)24-20-19-23-34(33-21-17-16-18-22-33)47-41(43)31(8)37(42)40(39)46-12/h16-18,21-22,25-32,34-40,42H,19-20,23-24H2,1-15H3/b26-25+/t30-,31?,32+,34-,35-,36+,37?,38-,39-,40-/m0/s1
SMILES: CC[C@@H](C)N1C(=O)[C@@H]2[C@H]([NH2+][C@@]3([C@@H]2C1=O)C4=C(C(=CC=C4)Cl)NC3=O)C
InChI: InChI=1S/C18H20ClN3O3/c1-4-8(2)22-15(23)12-9(3)21-18(13(12)16(22)24)10-6-5-7-11(19)14(10)20-17(18)25/h5-9,12-13,21H,4H2,1-3H3,(H,20,25)/p+1/t8-,9-,12-,13+,18-/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)C(=O)OC)O
InChI: InChI=1S/C35H29ClFN3O8/c1-47-27-15-17(3-14-26(27)41)29-22-12-13-23-28(32(44)39(30(23)42)34(46)48-2)24(22)16-25-31(43)40(38-21-10-8-20(37)9-11-21)33(45)35(25,29)18-4-6-19(36)7-5-18/h3-12,14-15,23-25,28-29,38,41H,13,16H2,1-2H3/t23-,24+,25-,28-,29-,35+/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)C)C)C
InChI: InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h22-27H,1,10-19H2,2-9H3/t22-,23-,24+,25+,26+,27+,29+,30+,31-,32-/m1/s1
SMILES: C=CCO[C@H]1[C@@H]2[C@@H](O2)[C@H]3[C@H](O1)CO[C@H](O3)C4=CC=CC=C4
InChI: InChI=1S/C16H18O5/c1-2-8-17-16-14-13(20-14)12-11(19-16)9-18-15(21-12)10-6-4-3-5-7-10/h2-7,11-16H,1,8-9H2/t11-,12-,13+,14+,15-,16-/m1/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@H]1C=CC=C([C@@H]1O[Si](C)(C)C(C)(C)C)C(=O)OC
InChI: InChI=1S/C20H38O4Si2/c1-19(2,3)25(8,9)23-16-14-12-13-15(18(21)22-7)17(16)24-26(10,11)20(4,5)6/h12-14,16-17H,1-11H3/t16-,17-/m0/s1
SMILES: COC1=CC=C(C=C1)N2[C@@H]([C@@H](C2=O)OCC3=CC=CC=C3)COS(=O)(=O)C
InChI: InChI=1S/C19H21NO6S/c1-24-16-10-8-15(9-11-16)20-17(13-26-27(2,22)23)18(19(20)21)25-12-14-6-4-3-5-7-14/h3-11,17-18H,12-13H2,1-2H3/t17-,18+/m1/s1
SMILES: C[C@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)OCC3=C(C=CC(=C3)C)OC
InChI: InChI=1S/C20H26N2O5/c1-13-7-8-16(26-3)15(10-13)12-27-17(23)11-22-18(24)20(21-19(22)25)9-5-4-6-14(20)2/h7-8,10,14H,4-6,9,11-12H2,1-3H3,(H,21,25)/t14-,20+/m0/s1
SMILES: CC(=O)OC1=CC=C(C=C1)N2C(=O)[C@@H]3[C@H]4C=CC=NN4[C@@H]([C@@H]3C2=O)C(=O)C5=CC=C(C=C5)OC
InChI: InChI=1S/C25H21N3O6/c1-14(29)34-18-11-7-16(8-12-18)27-24(31)20-19-4-3-13-26-28(19)22(21(20)25(27)32)23(30)15-5-9-17(33-2)10-6-15/h3-13,19-22H,1-2H3/t19-,20-,21-,22+/m1/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=CC=CC=C6OC
InChI: InChI=1S/C39H38N2O5S/c1-26-35(25-47-36-12-6-5-11-34(36)44-2)45-39(46-37(26)29-15-13-27(24-42)14-16-29)30-19-17-28(18-20-30)33-10-4-3-8-31(33)23-41-38(43)32-9-7-21-40-22-32/h3-22,26,35,37,39,42H,23-25H2,1-2H3,(H,41,43)/t26-,35+,37+,39+/m1/s1
SMILES: CC1=CC2=C(C(=C1)O)C(=O)C3(C(=O)[C@@H]4C=C[C@]3([C@H]2OC(=O)C)CC5=CC(=C(C(=C45)O)C(=O)C6=C(C=CC(=C6C(=O)OC)O)O)O)O
InChI: InChI=1S/C33H26O13/c1-12-8-16-22(19(37)9-12)29(42)33(44)28(41)15-6-7-32(33,30(16)46-13(2)34)11-14-10-20(38)25(26(39)21(14)15)27(40)23-17(35)4-5-18(36)24(23)31(43)45-3/h4-10,15,30,35-39,44H,11H2,1-3H3/t15-,30+,32-,33?/m1/s1
SMILES: CC(=O)N[C@H]1[C@H](O[C@@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)COC(=O)C)CCN=[N+]=[N-]
InChI: InChI=1S/C16H24N4O8/c1-8(21)19-14-12(5-6-18-20-17)28-13(7-25-9(2)22)15(26-10(3)23)16(14)27-11(4)24/h12-16H,5-7H2,1-4H3,(H,19,21)/t12-,13-,14+,15+,16-/m1/s1
SMILES: CN(C)CC1=C(C[C@H]([C@@H](C1)C(=O)OC)C(=O)OC)CN(C)C
InChI: InChI=1S/C16H28N2O4/c1-17(2)9-11-7-13(15(19)21-5)14(16(20)22-6)8-12(11)10-18(3)4/h13-14H,7-10H2,1-6H3/t13-,14-/m1/s1
SMILES: CN(CCC1=CC=CS1)[C@@H]2C[C@@]3(CCCO3)CC[C@H]2N(C)C(=O)COC4=CC=CC5=CC=CC=C54
InChI: InChI=1S/C29H36N2O3S/c1-30(17-14-23-10-6-19-35-23)26-20-29(15-7-18-34-29)16-13-25(26)31(2)28(32)21-33-27-12-5-9-22-8-3-4-11-24(22)27/h3-6,8-12,19,25-26H,7,13-18,20-21H2,1-2H3/t25-,26-,29-/m1/s1
SMILES: C1[C@@H]2C=C[C@@H]1[C@H]3[C@H]2C(=O)[C@H]4[C@@H](C3=O)O4
InChI: InChI=1S/C11H10O3/c12-8-6-4-1-2-5(3-4)7(6)9(13)11-10(8)14-11/h1-2,4-7,10-11H,3H2/t4-,5-,6-,7-,10-,11+/m0/s1
SMILES: C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CC=C4[C@@]3([C@H](C[C@@H](C4)OC(=O)C)O)C)O)C(=O)O
InChI: InChI=1S/C30H48O6/c1-16(2)17(3)7-8-18(4)23-11-12-24-22-10-9-20-13-21(36-19(5)31)14-26(33)29(20,6)27(22)25(32)15-30(23,24)28(34)35/h9,16-18,21-27,32-33H,7-8,10-15H2,1-6H3,(H,34,35)/t17-,18+,21+,22-,23+,24-,25+,26-,27+,29+,30-/m0/s1
SMILES: CC(C)C(=O)NC1=NC(=O)N(C=C1)[C@@H]2[C@@H](C[C@H](O2)COC(=O)C3=CC=CC=C3)OC(=O)C
InChI: InChI=1S/C22H25N3O7/c1-13(2)19(27)23-18-9-10-25(22(29)24-18)20-17(31-14(3)26)11-16(32-20)12-30-21(28)15-7-5-4-6-8-15/h4-10,13,16-17,20H,11-12H2,1-3H3,(H,23,24,27,29)/t16-,17+,20-/m0/s1
SMILES: CC1([C@H]([C@H]1C(=O)N2CCN(CC2)CC3=CC=CC=C3)C=C(Cl)Cl)C
InChI: InChI=1S/C19H24Cl2N2O/c1-19(2)15(12-16(20)21)17(19)18(24)23-10-8-22(9-11-23)13-14-6-4-3-5-7-14/h3-7,12,15,17H,8-11,13H2,1-2H3/t15-,17-/m0/s1
SMILES: C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CCC3=CCC4=C(C3)C(=O)C=CC4=O)(C)C(=O)O
InChI: InChI=1S/C26H32O4/c1-16-5-12-23-25(2,13-4-14-26(23,3)24(29)30)20(16)9-7-17-6-8-18-19(15-17)22(28)11-10-21(18)27/h6,10-11,20,23H,1,4-5,7-9,12-15H2,2-3H3,(H,29,30)/t20-,23+,25+,26-/m0/s1
SMILES: CC(=O)O[C@@H]1C#C/C=C\C#CC[C@]2([C@H]1N(C2=O)CCN=[N+]=[N-])OC
InChI: InChI=1S/C16H16N4O4/c1-12(21)24-13-8-6-4-3-5-7-9-16(23-2)14(13)20(15(16)22)11-10-18-19-17/h3-4,13-14H,9-11H2,1-2H3/b4-3-/t13-,14+,16-/m1/s1
SMILES: C[C@H](C1=CC=CC=C1)NC(=O)C[C@@H]2C3=C(C[C@H]4[C@]2(CC[C@H]([C@@]4(C)CO)O)C)SC(=N3)NC(=O)CC(C)(C)C
InChI: InChI=1S/C30H43N3O4S/c1-18(19-10-8-7-9-11-19)31-24(36)14-20-26-21(38-27(33-26)32-25(37)16-28(2,3)4)15-22-29(20,5)13-12-23(35)30(22,6)17-34/h7-11,18,20,22-23,34-35H,12-17H2,1-6H3,(H,31,36)(H,32,33,37)/t18-,20-,22+,23-,29+,30+/m1/s1
SMILES: CC(=O)N1[C@H]2CC[C@@H]3[C@H]([C@@H]2C4=CC5=C(C=C4C1=O)OCO5)O3
InChI: InChI=1S/C16H15NO5/c1-7(18)17-10-2-3-11-15(22-11)14(10)8-4-12-13(21-6-20-12)5-9(8)16(17)19/h4-5,10-11,14-15H,2-3,6H2,1H3/t10-,11+,14+,15+/m0/s1
SMILES: C1=CC=C(C=C1)[C@H]2[C@H](O2)COC(=O)NC(=O)C3=CC=CC=C3
InChI: InChI=1S/C17H15NO4/c19-16(13-9-5-2-6-10-13)18-17(20)21-11-14-15(22-14)12-7-3-1-4-8-12/h1-10,14-15H,11H2,(H,18,19,20)/t14-,15+/m1/s1
SMILES: CC1=CC=C(C=C1)C(=O)N2C(=O)C(=CN(C2=O)[C@H]3C[C@@H]([C@H](O3)COC(=O)C)OCC4=CC=CC=C4)F
InChI: InChI=1S/C26H25FN2O7/c1-16-8-10-19(11-9-16)24(31)29-25(32)20(27)13-28(26(29)33)23-12-21(22(36-23)15-34-17(2)30)35-14-18-6-4-3-5-7-18/h3-11,13,21-23H,12,14-15H2,1-2H3/t21-,22+,23+/m0/s1
SMILES: C[C@@H]1CC[C@@H]([C@@H](C1)OC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C)C)C(C)C
InChI: InChI=1S/C21H30N4O2S/c1-13(2)17-8-6-15(4)11-19(17)27-20(26)12-28-21-22-23-24-25(21)18-9-7-14(3)10-16(18)5/h7,9-10,13,15,17,19H,6,8,11-12H2,1-5H3/t15-,17-,19-/m1/s1
SMILES: C[C@H]1C2=C([C@H]3[C@@H](O1)CC(=O)O3)C(=C4C(=C2O)C(=O)C5=C(C4=O)C6C[C@H](C5(C(O6)C)O)O)O
InChI: InChI=1S/C22H20O10/c1-5-11-15(21-8(30-5)4-10(24)32-21)19(27)13-14(17(11)25)20(28)16-12(18(13)26)7-3-9(23)22(16,29)6(2)31-7/h5-9,21,23,25,27,29H,3-4H2,1-2H3/t5-,6?,7?,8-,9+,21+,22?/m0/s1
SMILES: C1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)CCC(=O)NC3=CC=CC=C3[N+](=O)[O-]
InChI: InChI=1S/C17H17N3O5/c21-15(18-13-7-3-4-8-14(13)20(24)25)9-10-19-16(22)11-5-1-2-6-12(11)17(19)23/h1-4,7-8,11-12H,5-6,9-10H2,(H,18,21)/t11-,12+
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4[N+](=O)[O-])OCCO
InChI: InChI=1S/C20H25NO5/c1-20-9-8-13-12-4-6-17(26-11-10-22)19(21(24)25)15(12)3-2-14(13)16(20)5-7-18(20)23/h4,6,13-14,16,22H,2-3,5,7-11H2,1H3/t13-,14-,16+,20+/m1/s1
SMILES: CC1=C(C(=CC=C1)C(C)C)NC(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3
InChI: InChI=1S/C19H27NO/c1-12(2)17-6-4-5-13(3)19(17)20-18(21)11-16-10-14-7-8-15(16)9-14/h4-6,12,14-16H,7-11H2,1-3H3,(H,20,21)/t14-,15+,16-/m0/s1
SMILES: C[C@@]12CC[C@@H](C1(C)C)C[C@H]2OC(=O)/N=N/C(=O)O[C@@H]3C[C@H]4CC[C@@]3(C4(C)C)C
InChI: InChI=1S/C22H34N2O4/c1-19(2)13-7-9-21(19,5)15(11-13)27-17(25)23-24-18(26)28-16-12-14-8-10-22(16,6)20(14,3)4/h13-16H,7-12H2,1-6H3/b24-23+/t13-,14-,15-,16-,21+,22+/m1/s1
SMILES: CC(=O)C[C@H]1[C]2[CH][CH][CH][C]2[C@]3(C4=CC=CC=C4[C@@]1(O3)C5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C29H23O2/c1-20(30)19-27-23-15-10-18-24(23)28(21-11-4-2-5-12-21)25-16-8-9-17-26(25)29(27,31-28)22-13-6-3-7-14-22/h2-18,27H,19H2,1H3/t27-,28-,29-/m0/s1
SMILES: CC1=C(C=C(C=C1)C(=O)COC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)OC)C
InChI: InChI=1S/C20H24O5/c1-11-4-5-13(8-12(11)2)16(21)10-25-20(23)18-15-7-6-14(9-15)17(18)19(22)24-3/h4-5,8,14-15,17-18H,6-7,9-10H2,1-3H3/t14-,15+,17-,18-/m0/s1
SMILES: CC(C)C[C@H](C1=C(C(=C(C(=C1OC)C(=O)OC)OC)C(=O)OC)OC)[C@]2(CCC[C@@H]2OC(=S)N3C=CN=C3)C
InChI: InChI=1S/C28H38N2O8S/c1-16(2)14-17(28(3)11-9-10-18(28)38-27(39)30-13-12-29-15-30)19-22(33-4)20(25(31)36-7)24(35-6)21(23(19)34-5)26(32)37-8/h12-13,15-18H,9-11,14H2,1-8H3/t17-,18+,28-/m1/s1
SMILES: CC1=CC[C@@H]2[C@@]([C@H]1CCC(=CCCC(=O)C)C)(CCCC2(C)C)C
InChI: InChI=1S/C23H38O/c1-17(9-7-10-19(3)24)11-13-20-18(2)12-14-21-22(4,5)15-8-16-23(20,21)6/h9,12,20-21H,7-8,10-11,13-16H2,1-6H3/t20-,21-,23+/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C2=CC=CC=C2I)C(C)C
InChI: InChI=1S/C17H23IO2/c1-11(2)13-9-8-12(3)10-16(13)20-17(19)14-6-4-5-7-15(14)18/h4-7,11-13,16H,8-10H2,1-3H3/t12-,13+,16-/m1/s1
SMILES: COC[C@@H]1CCCN1/N=C/[C@@H]2CCOC(=O)[C@H]2CC3=CC=CC=C3
InChI: InChI=1S/C19H26N2O3/c1-23-14-17-8-5-10-21(17)20-13-16-9-11-24-19(22)18(16)12-15-6-3-2-4-7-15/h2-4,6-7,13,16-18H,5,8-12,14H2,1H3/b20-13+/t16-,17-,18-/m0/s1
SMILES: CC[C@@]1([C@H]2[C@@]1(C(=O)OC2(C)C)C(=O)OCC)C(=O)C3=CC=C(C=C3)Br
InChI: InChI=1S/C19H21BrO5/c1-5-18(13(21)11-7-9-12(20)10-8-11)14-17(3,4)25-16(23)19(14,18)15(22)24-6-2/h7-10,14H,5-6H2,1-4H3/t14-,18-,19-/m0/s1
SMILES: CC1(O[C@H]2[C@@H](O1)O[C@@H]([C@@]2(C#C)OCC=C)C=C)C
InChI: InChI=1S/C14H18O4/c1-6-9-15-14(8-3)10(7-2)16-12-11(14)17-13(4,5)18-12/h3,6-7,10-12H,1-2,9H2,4-5H3/t10-,11+,12-,14-/m1/s1
SMILES: CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H](C([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
InChI: InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3/t16-,17+,19+,20+,21?,22+,23+,24+/m0/s1
SMILES: C1=CC=C(C=C1)C(=O)O[C@H]2[C@@H](C(=O)OC2=O)OC(=O)C3=CC=CC=C3
InChI: InChI=1S/C18H12O7/c19-15(11-7-3-1-4-8-11)23-13-14(18(22)25-17(13)21)24-16(20)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14-/m0/s1
SMILES: C[C@@]12CC[C@@H](C1(C)C)CC23O[C@@H]4[C@@H]([C@H]([C@@H]([C@H]([C@@H]4O3)OCC5=CC=CC=C5)O)OCC6=CC=CC=C6)O
InChI: InChI=1S/C30H38O6/c1-28(2)21-14-15-29(28,3)30(16-21)35-26-23(32)24(33-17-19-10-6-4-7-11-19)22(31)25(27(26)36-30)34-18-20-12-8-5-9-13-20/h4-13,21-27,31-32H,14-18H2,1-3H3/t21-,22+,23-,24+,25-,26-,27+,29-,30?/m1/s1
SMILES: CC(C)(C)C1=NC2=CC=CC=C2N1CC3=CC=C(C=C3)C(=O)N[C@@H]4CNC[C@@H]4C(=O)NO
InChI: InChI=1S/C24H29N5O3/c1-24(2,3)23-27-18-6-4-5-7-20(18)29(23)14-15-8-10-16(11-9-15)21(30)26-19-13-25-12-17(19)22(31)28-32/h4-11,17,19,25,32H,12-14H2,1-3H3,(H,26,30)(H,28,31)/t17-,19+/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H](C[C@H](O1)OP(=O)(C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)C)OC(=O)C
InChI: InChI=1S/C24H27O9P/c1-16(25)29-15-22-24(31-18(3)27)21(30-17(2)26)14-23(32-22)33-34(28,19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-13,21-24H,14-15H2,1-3H3/t21-,22-,23-,24+/m1/s1
SMILES: CCCC1=NC(=CC=C1)/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@@H]4[C@H]2[C@H](OC4=O)C
InChI: InChI=1S/C23H31NO2/c1-3-7-17-9-6-10-18(24-17)12-13-20-19-11-5-4-8-16(19)14-21-22(20)15(2)26-23(21)25/h6,9-10,12-13,15-16,19-22H,3-5,7-8,11,14H2,1-2H3/b13-12+/t15-,16+,19-,20+,21-,22+/m1/s1
SMILES: C[C@H]1CCC(=C(C)CCC(=O)[O-])[C@@]([C@H]1C)(C)COC2=CC3=C(C=C2)C=CC(=O)O3
InChI: InChI=1S/C24H30O5/c1-15-5-10-20(16(2)6-11-22(25)26)24(4,17(15)3)14-28-19-9-7-18-8-12-23(27)29-21(18)13-19/h7-9,12-13,15,17H,5-6,10-11,14H2,1-4H3,(H,25,26)/p-1/t15-,17-,24-/m0/s1
SMILES: CC[C@H](CC[C@@H](C)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)O)C(C)(C)O
InChI: InChI=1S/C31H54O4/c1-8-22(28(4,5)33)10-9-20(2)31(34)18-15-27-25-12-11-23-19-24(35-21(3)32)13-16-29(23,6)26(25)14-17-30(27,31)7/h20,22-27,33-34H,8-19H2,1-7H3/t20-,22-,23+,24+,25-,26+,27+,29+,30+,31+/m1/s1
SMILES: CC[C@H]1CN(CC[C@H]1CC(=O)NCC2=CC(=C(C=C2)OC)OC)C(=O)NC(C)C
InChI: InChI=1S/C22H35N3O4/c1-6-17-14-25(22(27)24-15(2)3)10-9-18(17)12-21(26)23-13-16-7-8-19(28-4)20(11-16)29-5/h7-8,11,15,17-18H,6,9-10,12-14H2,1-5H3,(H,23,26)(H,24,27)/t17-,18-/m0/s1
SMILES: CCCC(=O)O[C@@H]1[C@H]2[C@@H]3CCC4C[C@@H]([C@H](C[C@@]4([C@H]3CC[C@@]2([C@@H]5[C@H]1O[C@@H]([C@H]5C)C(C(CC)C(C)C)OC(=O)CCC)C)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C41H66O9/c1-11-14-32(44)48-37(27(13-3)22(4)5)36-23(6)34-38(50-36)39(49-33(45)15-12-2)35-28-17-16-26-20-30(46-24(7)42)31(47-25(8)43)21-41(26,10)29(28)18-19-40(34,35)9/h22-23,26-31,34-39H,11-21H2,1-10H3/t23-,26?,27?,28+,29-,30-,31-,34-,35+,36-,37?,38+,39+,40+,41-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)/C=C(/C#N)\I)O
InChI: InChI=1S/C12H12IN3O4/c1-6-5-16(12(19)15-11(6)18)10-3-8(17)9(20-10)2-7(13)4-14/h2,5,8-10,17H,3H2,1H3,(H,15,18,19)/b7-2-/t8-,9+,10+/m0/s1
SMILES: C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)C)OC1
InChI: InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22-,23+,24+,25+,26+,27-/m1/s1
SMILES: C[C@H]1[C@H](O[P@@](=O)(N1C)[C@H](C2=CC=CC(=C2)C3=CC=CC=C3)F)C4=CC=CC=C4
InChI: InChI=1S/C23H23FNO2P/c1-17-22(19-12-7-4-8-13-19)27-28(26,25(17)2)23(24)21-15-9-14-20(16-21)18-10-5-3-6-11-18/h3-17,22-23H,1-2H3/t17-,22-,23+,28+/m0/s1
SMILES: C[C@]1(C[C@@H]1Br)C(=O)NNC(=O)[C@@H]2C[C@@H]2C3=CC=CC=C3
InChI: InChI=1S/C15H17BrN2O2/c1-15(8-12(15)16)14(20)18-17-13(19)11-7-10(11)9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3,(H,17,19)(H,18,20)/t10-,11-,12+,15-/m1/s1
SMILES: COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC[C@@H]([C@H]([C@H]([C@H](CO)O)O)O)O)O)O)O)O
InChI: InChI=1S/C22H32O14/c1-33-14-6-10(2-4-11(14)24)3-5-16(27)34-9-15-19(30)20(31)21(32)22(36-15)35-8-13(26)18(29)17(28)12(25)7-23/h2-6,12-13,15,17-26,28-32H,7-9H2,1H3/b5-3+/t12-,13-,15+,17-,18+,19+,20-,21+,22+/m0/s1
SMILES: C[C@@H]1CC(O[C@H]2[C@H]1[C@]3(CC[C@H]4[C@H]([C@@H]3[C@@H]2OP(=O)([O-])OC)[C@H]([C@H]([C@@H]5[C@@]4(CC[C@]5(COS(=O)(=O)[O-])O)C)O)O)C)[C@@H](C)C(C)C.[Na+].[Na+]
InChI: InChI=1S/C29H51O12PS.2Na/c1-14(2)16(4)18-12-15(3)20-24(40-18)25(41-42(33,34)38-7)21-19-17(8-9-28(20,21)6)27(5)10-11-29(32,13-39-43(35,36)37)26(27)23(31)22(19)30;;/h14-26,30-32H,8-13H2,1-7H3,(H,33,34)(H,35,36,37);;/q;2*+1/p-2/t15-,16+,17+,18?,19-,20+,21-,22-,23-,24+,25+,26-,27-,28-,29-;;/m1../s1
SMILES: C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@@H]3C=C([C@@H]4[C@]5([C@]1(C3=O)CCC5=O)O[C@@H](O4)C6=CC=C(C=C6)OC)CO[Si](C7=CC=CC=C7)(C8=CC=CC=C8)C(C)(C)C
InChI: InChI=1S/C43H50O6Si/c1-27-24-34-36(41(34,5)6)33-25-29(26-47-50(40(2,3)4,31-14-10-8-11-15-31)32-16-12-9-13-17-32)38-43(35(44)22-23-42(27,43)37(33)45)49-39(48-38)28-18-20-30(46-7)21-19-28/h8-21,25,27,33-34,36,38-39H,22-24,26H2,1-7H3/t27-,33+,34-,36+,38-,39-,42-,43-/m1/s1
SMILES: COCCOC(=O)N1C2=CC=CC=C2[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)NCC8=NC9=CC=CC=C9N8
InChI: InChI=1S/C47H43N5O9/c1-58-25-26-60-46(57)51-36-22-11-8-19-33(36)47(45(51)56)38(43(54)48-28-37-49-34-20-9-10-21-35(34)50-37)40-44(55)61-41(30-15-6-3-7-16-30)39(29-13-4-2-5-14-29)52(40)42(47)31-17-12-18-32(27-31)59-24-23-53/h2-22,27,38-42,53H,23-26,28H2,1H3,(H,48,54)(H,49,50)/t38-,39-,40-,41+,42+,47-/m0/s1
SMILES: CCOC(=O)[C@@H]1[C@H](N(C(=O)C1=O)C2=CC=CC=C2)C3=CC=C(C=C3)F
InChI: InChI=1S/C19H16FNO4/c1-2-25-19(24)15-16(12-8-10-13(20)11-9-12)21(18(23)17(15)22)14-6-4-3-5-7-14/h3-11,15-16H,2H2,1H3/t15-,16-/m1/s1
SMILES: COC(=O)C1=CC(=CC2=C1O[C@@H]3[C@H]2[C@H]([C@@H](C3)O)CO)Br
InChI: InChI=1S/C14H15BrO5/c1-19-14(18)8-3-6(15)2-7-12-9(5-16)10(17)4-11(12)20-13(7)8/h2-3,9-12,16-17H,4-5H2,1H3/t9-,10+,11-,12+/m0/s1
SMILES: CC(=C)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H](C(=C)[C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)O
InChI: InChI=1S/C19H22O5/c1-8(2)18(21)23-14-6-9(3)12-7-13(20)10(4)15(12)17-16(14)11(5)19(22)24-17/h12-17,20H,1,3-7H2,2H3/t12-,13-,14-,15-,16+,17+/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC5=C(C4)SC(=[N+]6CCCCC6)S5)C)C
InChI: InChI=1S/C33H54NS2/c1-22(2)10-9-11-23(3)26-14-15-27-25-13-12-24-20-29-30(36-31(35-29)34-18-7-6-8-19-34)21-33(24,5)28(25)16-17-32(26,27)4/h22-28H,6-21H2,1-5H3/q+1/t23-,24+,25+,26-,27+,28+,32-,33+/m1/s1
SMILES: C1C[C@@H]2C[C@H]1C[C@@H]2[NH+]3CC[NH+](CC3)CC4=CC=CC=C4Br
InChI: InChI=1S/C18H25BrN2/c19-17-4-2-1-3-16(17)13-20-7-9-21(10-8-20)18-12-14-5-6-15(18)11-14/h1-4,14-15,18H,5-13H2/p+2/t14-,15+,18-/m0/s1
SMILES: C[C@@H]1C[C@H]2[C@@H]3CC(=C)C4=CC(=O)CC[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)OC(=O)C(F)(F)F)F)C
InChI: InChI=1S/C27H32F4O7/c1-13-8-19-18-9-14(2)26(36,20(34)12-37-15(3)32)24(18,5)11-21(38-22(35)27(29,30)31)25(19,28)23(4)7-6-16(33)10-17(13)23/h10,14,18-19,21,36H,1,6-9,11-12H2,2-5H3/t14-,18+,19+,21+,23+,24+,25+,26+/m1/s1
SMILES: C1C[C@H]2C[C@@H]1[C@@H]([C@H]2C(=O)O)C(=O)N3CCN(CC3)CC4=CC=CC5=CC=CC=C54
InChI: InChI=1S/C24H28N2O3/c27-23(21-17-8-9-18(14-17)22(21)24(28)29)26-12-10-25(11-13-26)15-19-6-3-5-16-4-1-2-7-20(16)19/h1-7,17-18,21-22H,8-15H2,(H,28,29)/t17-,18+,21+,22+/m1/s1
SMILES: C1CN(CCN1C2=CC=CC=C2Cl)C(=O)CCN3C(=O)[C@@H]4CC=CC[C@H]4C3=O
InChI: InChI=1S/C21H24ClN3O3/c22-17-7-3-4-8-18(17)23-11-13-24(14-12-23)19(26)9-10-25-20(27)15-5-1-2-6-16(15)21(25)28/h1-4,7-8,15-16H,5-6,9-14H2/t15-,16-/m1/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)NC(=O)CCCC(=O)O)CN(C)CCC4=CC=CC=N4
InChI: InChI=1S/C32H39N3O6/c1-22-28(20-35(2)19-17-26-6-3-4-18-33-26)40-32(41-31(22)24-11-9-23(21-36)10-12-24)25-13-15-27(16-14-25)34-29(37)7-5-8-30(38)39/h3-4,6,9-16,18,22,28,31-32,36H,5,7-8,17,19-21H2,1-2H3,(H,34,37)(H,38,39)/t22-,28+,31+,32+/m1/s1
SMILES: C[C@@]12CCC[C@@]3([C@@H]1CC[C@]45[C@H]3CCC(=O)[C@H]4C(=C)C5)[C@H](OC2)OC
InChI: InChI=1S/C21H30O3/c1-13-11-20-10-7-15-19(2)8-4-9-21(15,18(23-3)24-12-19)16(20)6-5-14(22)17(13)20/h15-18H,1,4-12H2,2-3H3/t15-,16-,17-,18+,19+,20+,21+/m1/s1
SMILES: CCOC(=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/C22H22FNO5S/c1-3-29-22(28)18-17(13-8-10-14(23)11-9-13)12(2)30-20(18)24-19(25)15-6-4-5-7-16(15)21(26)27/h4-5,8-11,15-16H,3,6-7H2,1-2H3,(H,24,25)(H,26,27)/t15-,16+/m0/s1
SMILES: C1C[C@H]2C[C@H]1C[C@H]2N3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)F
InChI: InChI=1S/C17H23FN2O2S/c18-15-3-5-16(6-4-15)23(21,22)20-9-7-19(8-10-20)17-12-13-1-2-14(17)11-13/h3-6,13-14,17H,1-2,7-12H2/t13-,14-,17+/m0/s1
SMILES: C1=CC(=CC=C1CCC[C@@H]2[C@H](N(C2=O)C3=CC=C(C=C3)F)C4=CC=C(C=C4)C[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)F
InChI: InChI=1S/C31H33F2NO6/c32-21-10-6-18(7-11-21)2-1-3-24-27(34(31(24)39)23-14-12-22(33)13-15-23)20-8-4-19(5-9-20)16-25-28(36)30(38)29(37)26(17-35)40-25/h4-15,24-30,35-38H,1-3,16-17H2/t24-,25+,26-,27-,28+,29-,30-/m1/s1
SMILES: CC1=CC=C(C=C1)NC(=O)[C@H]2CC=CC[C@@H]2C(=O)N3CCCCC3
InChI: InChI=1S/C20H26N2O2/c1-15-9-11-16(12-10-15)21-19(23)17-7-3-4-8-18(17)20(24)22-13-5-2-6-14-22/h3-4,9-12,17-18H,2,5-8,13-14H2,1H3,(H,21,23)/t17-,18-/m0/s1
SMILES: C1=CC(=C(C=C1C[C@@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
InChI: InChI=1S/C24H26O13/c25-10-18-20(30)21(31)22(32)24(37-18)36-16-5-2-11(7-15(16)28)3-6-19(29)35-17(23(33)34)9-12-1-4-13(26)14(27)8-12/h1-8,17-18,20-22,24-28,30-32H,9-10H2,(H,33,34)/b6-3+/t17-,18+,20+,21-,22+,24+/m0/s1
SMILES: CCC12[C@@H]3[C@@H](C(C4=CC=CC=C41)C5=CC=CC=C25)C(=O)N(C3=O)C6=C(C=CC(=C6)C(=O)C)OC
InChI: InChI=1S/C29H25NO4/c1-4-29-20-11-7-5-9-18(20)24(19-10-6-8-12-21(19)29)25-26(29)28(33)30(27(25)32)22-15-17(16(2)31)13-14-23(22)34-3/h5-15,24-26H,4H2,1-3H3/t24?,25-,26-,29?/m1/s1
SMILES: C1C=C[C@H]2[C@H]1[C@H](NC3=C2C=C(C=C3)C(=O)[O-])C4=CC=CC5=CC=CC=C54
InChI: InChI=1S/C23H19NO2/c25-23(26)15-11-12-21-20(13-15)17-8-4-10-19(17)22(24-21)18-9-3-6-14-5-1-2-7-16(14)18/h1-9,11-13,17,19,22,24H,10H2,(H,25,26)/p-1/t17-,19-,22+/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(=C4)CNC(=O)OCC=C)CSC5=NN=CN5C
InChI: InChI=1S/C33H36N4O5S/c1-4-16-40-33(39)34-18-24-6-5-7-28(17-24)25-12-14-27(15-13-25)31-41-29(20-43-32-36-35-21-37(32)3)22(2)30(42-31)26-10-8-23(19-38)9-11-26/h4-15,17,21-22,29-31,38H,1,16,18-20H2,2-3H3,(H,34,39)/t22-,29+,30+,31+/m0/s1
SMILES: CO[C@@H]1CC(=O)C2=C3[C@@]14OC5=C6C(=C(C=C5)O)C(=O)C[C@H]([C@]6(O4)OC3=CC=C2)O
InChI: InChI=1S/C21H16O8/c1-26-16-8-11(23)9-3-2-4-13-18(9)21(16)28-14-6-5-10(22)17-12(24)7-15(25)20(27-13,29-21)19(14)17/h2-6,15-16,22,25H,7-8H2,1H3/t15-,16-,20-,21-/m1/s1