EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC(C)C1=C(C=CC2=C1[C@@H](C[C@@H]3[C@@]2(CCCC3(C)C)C)O)OC
InChI: InChI=1S/C21H32O2/c1-13(2)18-16(23-6)9-8-14-19(18)15(22)12-17-20(3,4)10-7-11-21(14,17)5/h8-9,13,15,17,22H,7,10-12H2,1-6H3/t15-,17+,21-/m1/s1
SMILES: C1[C@@H]2[C@H](CS1(=O)=O)SC(=NC(=O)CCC(=O)O)N2CC3=CC=CC=C3
InChI: InChI=1S/C16H18N2O5S2/c19-14(6-7-15(20)21)17-16-18(8-11-4-2-1-3-5-11)12-9-25(22,23)10-13(12)24-16/h1-5,12-13H,6-10H2,(H,20,21)/t12-,13+/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC4=C(C=C(C=N4)Cl)Cl)CCC5[C@@]3(C=CC6=NC=CN56)C
InChI: InChI=1S/C26H30Cl2N4O/c1-25-9-7-18-16(3-6-21-26(18,2)10-8-22-29-11-12-32(21)22)17(25)4-5-19(25)24(33)31-23-20(28)13-15(27)14-30-23/h8,10-14,16-19,21H,3-7,9H2,1-2H3,(H,30,31,33)/t16-,17-,18-,19+,21?,25-,26+/m0/s1
SMILES: C=C1[C@H]([C@@H](NC(=O)N1)C2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3C(F)(F)F
InChI: InChI=1S/C19H15ClF3N3O2/c1-10-15(16(26-18(28)24-10)11-6-8-12(20)9-7-11)17(27)25-14-5-3-2-4-13(14)19(21,22)23/h2-9,15-16H,1H2,(H,25,27)(H2,24,26,28)/t15-,16+/m1/s1
SMILES: CCCCCC(=O)C1(C[C@@]2(C3CC4=C([C@@]2(CC1N3C)C)C=C(C=C4)OC)C)C(=O)OCC
InChI: InChI=1S/C27H39NO4/c1-7-9-10-11-23(29)27(24(30)32-8-2)17-26(4)21-14-18-12-13-19(31-6)15-20(18)25(26,3)16-22(27)28(21)5/h12-13,15,21-22H,7-11,14,16-17H2,1-6H3/t21?,22?,25-,26+,27?/m0/s1
SMILES: C1=CC=C(C=C1)[C@@H]2[C@H](C2(Cl)Cl)C(=O)NC3=NC=C(C=C3)Cl
InChI: InChI=1S/C15H11Cl3N2O/c16-10-6-7-11(19-8-10)20-14(21)13-12(15(13,17)18)9-4-2-1-3-5-9/h1-8,12-13H,(H,19,20,21)/t12-,13+/m1/s1
SMILES: CCCCN1C(=O)[C@@]2(CC3=C(N=C4C(=CC=CN4C3=O)C)N5[C@H]2CCCCC5)C(=O)NC1=O
InChI: InChI=1S/C24H29N5O4/c1-3-4-11-29-22(32)24(21(31)26-23(29)33)14-16-19(27-12-7-5-6-10-17(24)27)25-18-15(2)9-8-13-28(18)20(16)30/h8-9,13,17H,3-7,10-12,14H2,1-2H3,(H,26,31,33)/t17-,24+/m0/s1
SMILES: CC(C)C1=CC=C(C=C1)CNC(=O)C2=C(C=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
InChI: InChI=1S/C23H29NO8/c1-12(2)14-8-6-13(7-9-14)10-24-22(30)18-15(26)4-3-5-16(18)31-23-21(29)20(28)19(27)17(11-25)32-23/h3-9,12,17,19-21,23,25-29H,10-11H2,1-2H3,(H,24,30)/t17-,19-,20+,21-,23-/m1/s1
SMILES: CCOC(=O)CNC(=O)NCC1=CC(=CC=C1)C2=CC=C(C=C2)[C@@H]3O[C@@H]([C@@H]([C@@H](O3)C4=CC=C(C=C4)CO)C)CN(C)[C@@H](C)C5=CC=CC=C5
InChI: InChI=1S/C40H47N3O6/c1-5-47-37(45)24-42-40(46)41-23-30-10-9-13-35(22-30)32-18-20-34(21-19-32)39-48-36(25-43(4)28(3)31-11-7-6-8-12-31)27(2)38(49-39)33-16-14-29(26-44)15-17-33/h6-22,27-28,36,38-39,44H,5,23-26H2,1-4H3,(H2,41,42,46)/t27-,28-,36+,38+,39+/m0/s1
SMILES: C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C25H56O5Si3/c1-18-19(28-31(12,13)23(2,3)4)20(29-32(14,15)24(5,6)7)21(22(26-11)27-18)30-33(16,17)25(8,9)10/h18-22H,1-17H3/t18-,19-,20+,21+,22+/m1/s1
SMILES: COC1=CC=C(C=C1)C2=C([C@]3([C@@H]4[C@@H]([C@@]2(C3=O)C5=CC=CC=C5)C(=O)N(C4=O)C6=CC=C(C=C6)C(=O)OC)C7=CC=CC=C7)C8=CC=C(C=C8)OC
InChI: InChI=1S/C43H33NO7/c1-49-32-22-16-26(17-23-32)34-35(27-18-24-33(50-2)25-19-27)43(30-12-8-5-9-13-30)37-36(42(34,41(43)48)29-10-6-4-7-11-29)38(45)44(39(37)46)31-20-14-28(15-21-31)40(47)51-3/h4-25,36-37H,1-3H3/t36-,37-,42-,43+/m1/s1
SMILES: CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CCC4=CN(C5=CC=CC=C54)S(=O)(=O)C6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8)OCC9=CC=CC=C9
InChI: InChI=1S/C59H61NO7SSi/c1-59(2,3)69(50-32-18-8-19-33-50,51-34-20-9-21-35-51)66-44-55-57(64-42-46-26-12-5-13-27-46)58(65-43-47-28-14-6-15-29-47)56(63-41-45-24-10-4-11-25-45)54(67-55)39-38-48-40-60(53-37-23-22-36-52(48)53)68(61,62)49-30-16-7-17-31-49/h4-37,40,54-58H,38-39,41-44H2,1-3H3/t54-,55+,56-,57+,58+/m0/s1
SMILES: C[NH+](CC(=O)NC1CC1)CN2C(=O)[C@@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C15H23N3O3/c1-17(8-13(19)16-10-6-7-10)9-18-14(20)11-4-2-3-5-12(11)15(18)21/h10-12H,2-9H2,1H3,(H,16,19)/p+1/t11-,12+
SMILES: CSC1=NC=NC2=C(SC=C21)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI: InChI=1S/C12H14N2O4S2/c1-19-12-5-3-20-11(7(5)13-4-14-12)10-9(17)8(16)6(2-15)18-10/h3-4,6,8-10,15-17H,2H2,1H3/t6-,8-,9-,10-/m1/s1
SMILES: CCCCCCCCCCCC(=O)N(CC1CC1)[C@@H]2C=C([C@H]3[C@@H]([C@H]2O)OC4=C3C=C(C=C4OC)C=O)C(=O)NCCO
InChI: InChI=1S/C33H48N2O7/c1-3-4-5-6-7-8-9-10-11-12-28(38)35(20-22-13-14-22)26-19-25(33(40)34-15-16-36)29-24-17-23(21-37)18-27(41-2)31(24)42-32(29)30(26)39/h17-19,21-22,26,29-30,32,36,39H,3-16,20H2,1-2H3,(H,34,40)/t26-,29+,30+,32+/m1/s1
SMILES: CC[C@H](C)[C@@H](C(=O)N[C@H]1[C@H](OC2=CC=C(C=C2)C(CNC(=O)[C@@H](NC1=O)CC3=CC=CC=C3)O)C(C)C)N(C)C
InChI: InChI=1S/C31H44N4O5/c1-7-20(4)27(35(5)6)31(39)34-26-28(19(2)3)40-23-15-13-22(14-16-23)25(36)18-32-29(37)24(33-30(26)38)17-21-11-9-8-10-12-21/h8-16,19-20,24-28,36H,7,17-18H2,1-6H3,(H,32,37)(H,33,38)(H,34,39)/t20-,24-,25?,26-,27-,28+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)CC(=O)O)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C27H32O4/c1-27-12-11-22-21-10-8-20(31-16-17-5-3-2-4-6-17)13-18(21)7-9-23(22)24(27)14-19(26(27)30)15-25(28)29/h2-6,8,10,13,19,22-24,26,30H,7,9,11-12,14-16H2,1H3,(H,28,29)/t19-,22+,23+,24-,26-,27-/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(CC(=CO)C(=O)C4)C
InChI: InChI=1S/C20H30O3/c1-19-8-7-16-14(15(19)5-6-18(19)23)4-3-13-9-17(22)12(11-21)10-20(13,16)2/h11,13-16,18,21,23H,3-10H2,1-2H3/t13-,14-,15-,16-,18-,19-,20-/m0/s1
SMILES: CC(C)CCN([C@@H]1CC(=C[C@@H]([C@H]1O)OC2=CC=CC=C2I)C(=O)NCCO)C(=O)CC3=CC=CC=C3
InChI: InChI=1S/C28H35IN2O5/c1-19(2)12-14-31(26(33)16-20-8-4-3-5-9-20)23-17-21(28(35)30-13-15-32)18-25(27(23)34)36-24-11-7-6-10-22(24)29/h3-11,18-19,23,25,27,32,34H,12-17H2,1-2H3,(H,30,35)/t23-,25+,27+/m1/s1
SMILES: CC(=O)O[C@@H]1[C@H]([C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)NC(=O)[C@H](C2=CC=CC=C2)OC(=O)C)COCC3=CC=CC=C3
InChI: InChI=1S/C29H33NO10/c1-17(31)37-25(22-13-9-6-10-14-22)29(35)30-24-23(16-36-15-21-11-7-5-8-12-21)26(38-18(2)32)28(40-20(4)34)27(24)39-19(3)33/h5-14,23-28H,15-16H2,1-4H3,(H,30,35)/t23-,24-,25-,26+,27-,28-/m0/s1
SMILES: C1CC[C@@H]2[C@@H](C1)CCCN2C(=O)COC(=O)CN3C(=O)C4=CC=CC=C4C(=O)N3
InChI: InChI=1S/C21H25N3O5/c25-18(23-11-5-7-14-6-1-4-10-17(14)23)13-29-19(26)12-24-21(28)16-9-3-2-8-15(16)20(27)22-24/h2-3,8-9,14,17H,1,4-7,10-13H2,(H,22,27)/t14-,17+/m0/s1
SMILES: C[C@]1([C@H]2[C@@H]([C@@H](N1)[C@H]([C@H]3[C@H](C(=O)N3CC=C)OC)O[Si](C)(C)C(C)(C)C)C(=O)N(C2=O)C)C(=O)OC
InChI: InChI=1S/C24H39N3O7Si/c1-11-12-27-16(18(32-7)21(27)30)17(34-35(9,10)23(2,3)4)15-13-14(20(29)26(6)19(13)28)24(5,25-15)22(31)33-8/h11,13-18,25H,1,12H2,2-10H3/t13-,14-,15+,16-,17+,18+,24-/m0/s1
SMILES: CC1=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OC2=NC1=O
InChI: InChI=1S/C10H12N2O5/c1-4-2-12-9-7(6(14)5(3-13)16-9)17-10(12)11-8(4)15/h2,5-7,9,13-14H,3H2,1H3/t5-,6-,7-,9-/m1/s1
SMILES: CO[C@H]1[C@@H]([C@H]([C@@H](O1)[C@@H](CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](CO)O)O)O)O)O)O)O
InChI: InChI=1S/C19H34O16/c1-30-17-11(27)9(25)15(33-17)6(23)4-31-18-13(29)16(8(24)7(3-21)32-18)35-19-12(28)10(26)14(34-19)5(22)2-20/h5-29H,2-4H2,1H3/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14+,15+,16+,17-,18-,19+/m1/s1
SMILES: C[C@]12CC[C@@](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)(CNC5CC5)O
InChI: InChI=1S/C23H37NO2/c1-21-11-12-23(26,14-24-16-4-5-16)13-15(21)3-6-17-18-7-8-20(25)22(18,2)10-9-19(17)21/h15-19,24,26H,3-14H2,1-2H3/t15-,17-,18-,19-,21-,22-,23+/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)NC(=O)[C@H](CCCCNC(=O)OCC2=CC=CC=C2)NC(=O)OC(C)(C)C)OC(=O)C)OC(=O)C)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C45H63N3O22/c1-23(49)59-21-32-35(69-42-39(66-29(7)55)37(64-27(5)53)34(62-25(3)51)33(68-42)22-60-24(2)50)36(63-26(4)52)38(65-28(6)54)41(67-32)48-40(56)31(47-44(58)70-45(8,9)10)18-14-15-19-46-43(57)61-20-30-16-12-11-13-17-30/h11-13,16-17,31-39,41-42H,14-15,18-22H2,1-10H3,(H,46,57)(H,47,58)(H,48,56)/t31-,32+,33+,34-,35+,36-,37-,38+,39+,41+,42-/m0/s1
SMILES: COCO[C@H]1CC[C@H]2[C@@H](C1)CC[C@@H]3[C@@H]2CCC(=C)[C@H]3CCC=O
InChI: InChI=1S/C20H32O3/c1-14-5-8-20-18-10-7-16(23-13-22-2)12-15(18)6-9-19(20)17(14)4-3-11-21/h11,15-20H,1,3-10,12-13H2,2H3/t15-,16+,17-,18+,19+,20-/m1/s1
SMILES: CCC(=O)OC1([C@@H](C[C@@H]2[C@@]1(C[C@@H](C3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)C(=O)SCF
InChI: InChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24?,25?/m1/s1
SMILES: CC(=C(F)F)[C@@H]1[C@H](O1)C2=CC=C(C=C2)[N+](=O)[O-]
InChI: InChI=1S/C11H9F2NO3/c1-6(11(12)13)9-10(17-9)7-2-4-8(5-3-7)14(15)16/h2-5,9-10H,1H3/t9-,10-/m1/s1
SMILES: CC(C)C1=C(C(=CC=C1)C(C)C)N=[Mo]=CC(C)(C)C2=CC=CC=C2.C1C[C@@H]([C@H](C1)CC(C(F)(F)F)(C(F)(F)F)O)CC(C(F)(F)F)(C(F)(F)F)O
InChI: InChI=1S/C13H14F12O2.C12H17N.C10H12.Mo/c14-10(15,16)8(26,11(17,18)19)4-6-2-1-3-7(6)5-9(27,12(20,21)22)13(23,24)25;1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-10(2,3)9-7-5-4-6-8-9;/h6-7,26-27H,1-5H2;5-9H,1-4H3;1,4-8H,2-3H3;/t6-,7-;;;/m1.../s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)C2=C(C=CC(=C2)OC)O
InChI: InChI=1S/C17H23NO5/c1-11-5-3-4-6-14(11)18-16(20)10-23-17(21)13-9-12(22-2)7-8-15(13)19/h7-9,11,14,19H,3-6,10H2,1-2H3,(H,18,20)/t11-,14+/m1/s1
SMILES: CC(=O)N[C@@H]1[C@@H]([C@@H]([C@H](O[C@@H]1OCC2=CC=CC=C2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OS(=O)(=O)C
InChI: InChI=1S/C30H35NO8S/c1-22(32)31-27-29(39-40(2,33)34)28(36-19-24-14-8-4-9-15-24)26(21-35-18-23-12-6-3-7-13-23)38-30(27)37-20-25-16-10-5-11-17-25/h3-17,26-30H,18-21H2,1-2H3,(H,31,32)/t26-,27-,28-,29+,30+/m1/s1
SMILES: CCCCOC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C=CC(=O)C4)C)C
InChI: InChI=1S/C24H36O4/c1-4-5-14-27-22(26)28-21-9-8-19-18-7-6-16-15-17(25)10-12-23(16,2)20(18)11-13-24(19,21)3/h10,12,16,18-21H,4-9,11,13-15H2,1-3H3/t16-,18-,19-,20-,21-,23-,24-/m0/s1
SMILES: CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)NCCCC4=C5C=C(C=CC5=NC=C4)OC)C
InChI: InChI=1S/C44H66N4O11/c1-13-34-44(8)38(48(42(53)59-44)46-19-14-15-29-18-20-45-32-17-16-30(54-11)22-31(29)32)26(4)35(49)24(2)23-43(7,55-12)39(27(5)36(50)28(6)40(52)57-34)58-41-37(51)33(47(9)10)21-25(3)56-41/h16-18,20,22,24-28,33-34,37-39,41,46,51H,13-15,19,21,23H2,1-12H3/t24-,25-,26+,27+,28-,33+,34-,37-,38-,39-,41+,43-,44-/m1/s1
SMILES: C[C@@H]1CCC[C@@H]1OC(=O)C2=C(NC(=S)N[C@@H]2C3=CC=C(C=C3)N(C)C)C
InChI: InChI=1S/C20H27N3O2S/c1-12-6-5-7-16(12)25-19(24)17-13(2)21-20(26)22-18(17)14-8-10-15(11-9-14)23(3)4/h8-12,16,18H,5-7H2,1-4H3,(H2,21,22,26)/t12-,16+,18-/m1/s1
SMILES: C1CC[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2C1)NC5=CC=CC=C45
InChI: InChI=1S/C19H24N2/c1-2-6-14-12-21-10-9-16-15-7-3-4-8-17(15)20-19(16)18(21)11-13(14)5-1/h3-4,7-8,13-14,18,20H,1-2,5-6,9-12H2/t13-,14+,18+/m0/s1
SMILES: C[C@@]1(CC(=O)[C@H]([C@H]([C@H]1C(=O)OC)C2=CC(=C(C=C2)OC)OC)C(=O)OC)O
InChI: InChI=1S/C19H24O8/c1-19(23)9-11(20)15(17(21)26-4)14(16(19)18(22)27-5)10-6-7-12(24-2)13(8-10)25-3/h6-8,14-16,23H,9H2,1-5H3/t14-,15-,16+,19+/m1/s1
SMILES: C[C@@H]1[C@@H]2C3=C(C(=CC=C3)OC)O[C@H]([C@@]2(N=N1)[N+](=O)[O-])C4=CC=C(C=C4)C
InChI: InChI=1S/C19H19N3O4/c1-11-7-9-13(10-8-11)18-19(22(23)24)16(12(2)20-21-19)14-5-4-6-15(25-3)17(14)26-18/h4-10,12,16,18H,1-3H3/t12-,16-,18+,19+/m1/s1
SMILES: C[C@]12[C@@H](C(=NN1)C(=O)OC)C(=O)N(C2=O)C3=CC=C(C=C3)F
InChI: InChI=1S/C14H12FN3O4/c1-14-9(10(16-17-14)12(20)22-2)11(19)18(13(14)21)8-5-3-7(15)4-6-8/h3-6,9,17H,1-2H3/t9-,14+/m0/s1
SMILES: COC1=CC2=C(C[C@@H]3[C@H]4[C@@]2(CCCC4)CCN3CCC5=CC6=C(C=C5)OCO6)C=C1
InChI: InChI=1S/C26H31NO3/c1-28-20-7-6-19-15-23-21-4-2-3-10-26(21,22(19)16-20)11-13-27(23)12-9-18-5-8-24-25(14-18)30-17-29-24/h5-8,14,16,21,23H,2-4,9-13,15,17H2,1H3/t21-,23+,26+/m0/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@H]1[C@H]2[C@@H](C=C([C@H]1O)C(=O)OC)OC3(O2)CCCCC3
InChI: InChI=1S/C20H34O6Si/c1-19(2,3)27(5,6)26-17-15(21)13(18(22)23-4)12-14-16(17)25-20(24-14)10-8-7-9-11-20/h12,14-17,21H,7-11H2,1-6H3/t14-,15-,16-,17-/m1/s1
SMILES: C[C@@]12[C@@H](C(=NN1)C(=O)OC)C(=O)N(C2=O)C3=CC=CC=C3OC
InChI: InChI=1S/C15H15N3O5/c1-15-10(11(16-17-15)13(20)23-3)12(19)18(14(15)21)8-6-4-5-7-9(8)22-2/h4-7,10,17H,1-3H3/t10-,15-/m0/s1
SMILES: C1[C@H]2[C@H]([C@H]([C@@H]1SC3=CC=CC=C3[N+](=O)[O-])Cl)C4=C(C(=CC(=C4)Cl)Cl)N[C@H]2C5=CC=C(C=C5)Br
InChI: InChI=1S/C24H18BrCl3N2O2S/c25-13-7-5-12(6-8-13)23-16-11-20(33-19-4-2-1-3-18(19)30(31)32)22(28)21(16)15-9-14(26)10-17(27)24(15)29-23/h1-10,16,20-23,29H,11H2/t16-,20+,21+,22-,23-/m0/s1
SMILES: CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3=CC=CC=C3C(=O)OC)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI: InChI=1S/C46H53N5O11S/c1-10-28-25-46(28,42(55)50-63(57,58)37-19-15-14-18-32(37)41(54)60-9)49-39(52)35-23-30(26-51(35)40(53)38(44(2,3)4)48-43(56)62-45(5,6)7)61-36-24-33(27-16-12-11-13-17-27)47-34-22-29(59-8)20-21-31(34)36/h10-22,24,28,30,35,38H,1,23,25-26H2,2-9H3,(H,48,56)(H,49,52)(H,50,55)/t28-,30-,35+,38-,46-/m1/s1
SMILES: CCCCOC1=CC=CC=C1N2C(=O)[C@H]3[C@H](C2=O)C4(C5=CC=CC=C5C3(C6=CC=CC=C64)Br)Br
InChI: InChI=1S/C28H23Br2NO3/c1-2-3-16-34-22-15-9-8-14-21(22)31-25(32)23-24(26(31)33)28(30)18-11-5-4-10-17(18)27(23,29)19-12-6-7-13-20(19)28/h4-15,23-24H,2-3,16H2,1H3/t23-,24-,27?,28?/m1/s1
SMILES: CCC/C=C/C(=O)N1[C@@H]([C@@H](N(C1=O)C)C)C2=CC=CC=C2
InChI: InChI=1S/C17H22N2O2/c1-4-5-7-12-15(20)19-16(13(2)18(3)17(19)21)14-10-8-6-9-11-14/h6-13,16H,4-5H2,1-3H3/b12-7+/t13-,16-/m0/s1
SMILES: C[C@@]12CC[C@@H](C1(C)C)[C@H]([C@H]2O)[S+](C)C/C=C/C3=CC=CC=C3
InChI: InChI=1S/C20H29OS/c1-19(2)16-12-13-20(19,3)18(21)17(16)22(4)14-8-11-15-9-6-5-7-10-15/h5-11,16-18,21H,12-14H2,1-4H3/q+1/b11-8+/t16-,17-,18-,20+,22?/m1/s1
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O)C)O[C@@H]2[C@H]([C@@H](C[C@@H](O2)C)C)O)(C)O)C)CCCN(CCC#N)C(=O)NC3=CC4=CC=CC=C4C=C3)C)O)(C)O
InChI: InChI=1S/C45H70N4O10/c1-10-36-45(9,56)39(52)32(7)49(22-14-21-48(20-13-19-46)43(54)47-35-18-17-33-15-11-12-16-34(33)24-35)26-27(2)25-44(8,55)40(30(5)38(51)31(6)41(53)58-36)59-42-37(50)28(3)23-29(4)57-42/h11-12,15-18,24,27-32,36-40,42,50-52,55-56H,10,13-14,20-23,25-26H2,1-9H3,(H,47,54)/t27-,28-,29+,30+,31-,32-,36-,37+,38+,39-,40-,42-,44-,45-/m1/s1
SMILES: C[C@]12CC[C@@H]3[C@H]4CC[C@H](C[C@H]4CC[C@H]3[C@@H]1CC[C@@H]2C#N)O
InChI: InChI=1S/C19H29NO/c1-19-9-8-16-15-6-4-14(21)10-12(15)2-5-17(16)18(19)7-3-13(19)11-20/h12-18,21H,2-10H2,1H3/t12-,13-,14-,15+,16-,17-,18+,19-/m1/s1
SMILES: CC(C)CCC(=O)O[C@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@@H]2CCC4=CC(=O)CC[C@]34C)C
InChI: InChI=1S/C25H38O3/c1-16(2)5-10-23(27)28-22-9-8-20-19-7-6-17-15-18(26)11-13-24(17,3)21(19)12-14-25(20,22)4/h15-16,19-22H,5-14H2,1-4H3/t19-,20-,21-,22+,24+,25+/m1/s1
SMILES: C1=CC=C(C=C1)C(=O)N[C@H]2[C@@H]([C@@H]3[C@@H](O3)[C@@H]4[C@H]2O4)O
InChI: InChI=1S/C13H13NO4/c15-8-7(9-11(17-9)12-10(8)18-12)14-13(16)6-4-2-1-3-5-6/h1-5,7-12,15H,(H,14,16)/t7-,8-,9-,10+,11-,12+/m0/s1
SMILES: C[C@H]1CCC=C2[C@@]1([C@H]([C@H]3[C@@H](C2)OC(=O)[C@H]3CNCCC4=CC=CC=C4OC)O)C
InChI: InChI=1S/C24H33NO4/c1-15-7-6-9-17-13-20-21(22(26)24(15,17)2)18(23(27)29-20)14-25-12-11-16-8-4-5-10-19(16)28-3/h4-5,8-10,15,18,20-22,25-26H,6-7,11-14H2,1-3H3/t15-,18-,20+,21+,22-,24+/m0/s1
SMILES: C[C@H](C(=O)OC)[O+]=C1C[C@H]([C@H](C=C1)COC)C(C)(C)C(=O)OC
InChI: InChI=1S/C17H27O6/c1-11(15(18)21-5)23-13-8-7-12(10-20-4)14(9-13)17(2,3)16(19)22-6/h7-8,11-12,14H,9-10H2,1-6H3/q+1/t11-,12-,14-/m1/s1
SMILES: CC1=CC(=C(C=C1)NC(=O)CN2CC[C@@]3(CCCC[C@@H]3[C@H]2C4=C(C=CC(=C4)OC)OC)O)C
InChI: InChI=1S/C27H36N2O4/c1-18-8-10-23(19(2)15-18)28-25(30)17-29-14-13-27(31)12-6-5-7-22(27)26(29)21-16-20(32-3)9-11-24(21)33-4/h8-11,15-16,22,26,31H,5-7,12-14,17H2,1-4H3,(H,28,30)/t22-,26-,27-/m1/s1
SMILES: C[C@@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC3=CC=CC=C3OC4=CC=CC=C4
InChI: InChI=1S/C22H24N2O3/c1-16-9-7-8-14-22(16)20(25)24(21(26)23-22)15-17-10-5-6-13-19(17)27-18-11-3-2-4-12-18/h2-6,10-13,16H,7-9,14-15H2,1H3,(H,23,26)/t16-,22+/m1/s1
SMILES: C1=CC=C2C(=C1)C(=O)C(C(=O)C2=O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)CO)O)O)O
InChI: InChI=1S/C16H16O9/c17-5-8-11(20)12(21)14(23)16(24-8)25-15-10(19)7-4-2-1-3-6(7)9(18)13(15)22/h1-4,8,11-12,14-17,20-21,23H,5H2/t8-,11+,12+,14-,15?,16-/m0/s1
SMILES: CCC1[C@@H](OC=C(C1CC(=O)OCCC2=CC=C(C=C2)O)C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI: InChI=1S/C25H34O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h4-7,12,15-16,18,20-22,24-27,29-31H,3,8-11H2,1-2H3/t15?,16?,18-,20-,21+,22-,24+,25+/m1/s1
SMILES: CCCCCCCC(=O)O[C@@H]1[C@H]([C@@]2([C@@]([C@H](O[C@]1(O2)CCC(=C)[C@H]([C@H](C)CC3=CC=CC=C3)OC(=O)C)C(=O)O)(C(=O)O)O)C(=O)O)OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC
InChI: InChI=1S/C43H60O15/c1-8-10-11-12-16-19-32(45)55-35-36(56-33(46)21-20-27(4)24-26(3)9-2)43(40(51)52)42(53,39(49)50)37(38(47)48)57-41(35,58-43)23-22-28(5)34(54-30(7)44)29(6)25-31-17-14-13-15-18-31/h13-15,17-18,20-21,26-27,29,34-37,53H,5,8-12,16,19,22-25H2,1-4,6-7H3,(H,47,48)(H,49,50)(H,51,52)/b21-20+/t26-,27+,29+,34+,35+,36+,37+,41-,42+,43-/m0/s1
SMILES: C1[C@@H]([C@H](O[C@H]1C2=CC=CC=C2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI: InChI=1S/C11H17O12P3/c12-9-6-10(8-4-2-1-3-5-8)21-11(9)7-20-25(16,17)23-26(18,19)22-24(13,14)15/h1-5,9-12H,6-7H2,(H,16,17)(H,18,19)(H2,13,14,15)/t9-,10+,11+/m0/s1
SMILES: CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5.C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C(=O)C9=CC=CC=C9)OC
InChI: InChI=1S/C35H30N4O4.C29H31N7O/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38;1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40);3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)/t25-,26-,32-,35+;/m1./s1
SMILES: C[C@@H]1[C@H]([C@H]([C@H]2[C@H](O1)[C@](O[C@H](O2)C3=CC=C(C=C3)Br)(C4=CC=CC=C4)C(=O)OC)OC)O
InChI: InChI=1S/C23H25BrO7/c1-13-17(25)18(27-2)19-20(29-13)23(22(26)28-3,15-7-5-4-6-8-15)31-21(30-19)14-9-11-16(24)12-10-14/h4-13,17-21,25H,1-3H3/t13-,17-,18-,19+,20+,21+,23-/m1/s1
SMILES: CCN1C(=O)[C@H]2[C@H](C1=O)[C@]([NH2+][C@@H]2C3=CC=C(C=C3)Cl)(CCSC)C(=O)OCC
InChI: InChI=1S/C20H25ClN2O4S/c1-4-23-17(24)14-15(18(23)25)20(10-11-28-3,19(26)27-5-2)22-16(14)12-6-8-13(21)9-7-12/h6-9,14-16,22H,4-5,10-11H2,1-3H3/p+1/t14-,15+,16+,20+/m0/s1
SMILES: C[C@@H]1[C@@H](N[C@H]([C@H](C1=O)C)C2=CC=CC=C2C)C3=CC=CC=C3C
InChI: InChI=1S/C21H25NO/c1-13-9-5-7-11-17(13)19-15(3)21(23)16(4)20(22-19)18-12-8-6-10-14(18)2/h5-12,15-16,19-20,22H,1-4H3/t15-,16-,19-,20-/m1/s1
SMILES: CC1(O[C@H]2[C@@H]([C@H](C=C([C@H]2O1)Br)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C21H41BrO4Si2/c1-19(2,3)27(9,10)25-15-13-14(22)16-18(24-21(7,8)23-16)17(15)26-28(11,12)20(4,5)6/h13,15-18H,1-12H3/t15-,16+,17+,18+/m0/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=CS5
InChI: InChI=1S/C22H18N2O3S/c1-14-9-11-15(12-10-14)23-21(25)18-19(17-8-5-13-28-17)24(27-20(18)22(23)26)16-6-3-2-4-7-16/h2-13,18-20H,1H3/t18-,19+,20-/m1/s1
SMILES: C1CC2=C(C=CC(=C2)O)[C@H]3[C@@H]1C4=C(CC3)C=C(C=C4)O
InChI: InChI=1S/C18H18O2/c19-13-3-7-15-11(9-13)1-5-17-16-8-4-14(20)10-12(16)2-6-18(15)17/h3-4,7-10,17-20H,1-2,5-6H2/t17-,18-/m0/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@@H]3[C@H]2C(=O)N(C3=O)C4=C(C=C(C=C4)C#N)Cl
InChI: InChI=1S/C16H11ClN2O2/c17-11-5-8(7-18)1-4-12(11)19-15(20)13-9-2-3-10(6-9)14(13)16(19)21/h1-5,9-10,13-14H,6H2/t9-,10+,13-,14+
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)NC(=O)CC(C)(C)CC(=O)O)C)C(=O)OC
InChI: InChI=1S/C38H61NO5/c1-23(2)24-13-18-38(32(43)44-10)20-19-36(8)25(31(24)38)11-12-27-35(7)16-15-28(34(5,6)26(35)14-17-37(27,36)9)39-29(40)21-33(3,4)22-30(41)42/h24-28,31H,1,11-22H2,2-10H3,(H,39,40)(H,41,42)/t24-,25+,26-,27+,28+,31+,35-,36+,37+,38-/m0/s1
SMILES: C1CC[C@H]2[C@@H](C1)CCCN2CC(=O)NC3=C(C=CC(=C3)Cl)[N+](=O)[O-]
InChI: InChI=1S/C17H22ClN3O3/c18-13-7-8-16(21(23)24)14(10-13)19-17(22)11-20-9-3-5-12-4-1-2-6-15(12)20/h7-8,10,12,15H,1-6,9,11H2,(H,19,22)/t12-,15-/m0/s1
SMILES: CC(=O)O[C@@H]1C=CCC[C@@]1(C(=O)OC)OC(=O)C2=CC=C(C=C2)OC
InChI: InChI=1S/C18H20O7/c1-12(19)24-15-6-4-5-11-18(15,17(21)23-3)25-16(20)13-7-9-14(22-2)10-8-13/h4,6-10,15H,5,11H2,1-3H3/t15-,18-/m1/s1
SMILES: COC1=CC=CC2=C1[C@@H]3CN(C[C@@H]3CO2)CCCCN4C(=O)C5=C(C6=NC(=CN=C6S5)C7=CC=CC=C7)NC4=O.Cl
InChI: InChI=1S/C30H29N5O4S.ClH/c1-38-22-10-7-11-23-24(22)20-16-34(15-19(20)17-39-23)12-5-6-13-35-29(36)27-25(33-30(35)37)26-28(40-27)31-14-21(32-26)18-8-3-2-4-9-18;/h2-4,7-11,14,19-20H,5-6,12-13,15-17H2,1H3,(H,33,37);1H/t19-,20-;/m1./s1
SMILES: CC(C)(C)COC(=O)NC1=C(C2=C(C[C@@H]3C[C@@H]4[C@H](C(=O)C(C(=O)[C@@]4(C(=O)C3C2=O)O)C(=O)N)N(C)C)C(=C1)CN)O
InChI: InChI=1S/C28H36N4O9/c1-27(2,3)10-41-26(39)31-15-8-12(9-29)13-6-11-7-14-19(32(4)5)22(35)18(25(30)38)24(37)28(14,40)23(36)16(11)21(34)17(13)20(15)33/h8,11,14,16,18-19,33,40H,6-7,9-10,29H2,1-5H3,(H2,30,38)(H,31,39)/t11-,14-,16?,18?,19-,28-/m1/s1
SMILES: C[C@@H]1[C@H]([C@H](C=C(O1)C(=O)C2=CC=CC=C2)OC)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C20H30O4Si/c1-14-19(24-25(6,7)20(2,3)4)17(22-5)13-16(23-14)18(21)15-11-9-8-10-12-15/h8-14,17,19H,1-7H3/t14-,17+,19-/m1/s1
SMILES: CCCOC1=C(C=C2CC[C@@H]3[C@@H](C2=C1)CC[C@]4([C@H]3CC[C@@H]4OCC5=CC=CC=C5)C)OCC6=CC=CC=C6
InChI: InChI=1S/C35H42O3/c1-3-20-36-33-22-30-27(21-32(33)37-23-25-10-6-4-7-11-25)14-15-29-28(30)18-19-35(2)31(29)16-17-34(35)38-24-26-12-8-5-9-13-26/h4-13,21-22,28-29,31,34H,3,14-20,23-24H2,1-2H3/t28-,29+,31-,34-,35-/m0/s1
SMILES: C1=C(SC=C1C(=O)N)[C@@H]2[C@@H]([C@@H]([C@H](S2)CO)O)O
InChI: InChI=1S/C10H13NO4S2/c11-10(15)4-1-5(16-3-4)9-8(14)7(13)6(2-12)17-9/h1,3,6-9,12-14H,2H2,(H2,11,15)/t6-,7-,8-,9-/m1/s1
SMILES: CC1=C(C=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC(=O)N3CCC[C@H]4[C@H]3CCCC4)C
InChI: InChI=1S/C23H35N3O3S/c1-18-9-10-21(16-19(18)2)30(28,29)25-14-12-24(13-15-25)17-23(27)26-11-5-7-20-6-3-4-8-22(20)26/h9-10,16,20,22H,3-8,11-15,17H2,1-2H3/p+1/t20-,22+/m0/s1
SMILES: CCCCCCCCCCCCCCCCCO[C@H]1CC2=C(C=C(C=C2O[C@@H]1C3=CC(=C(C=C3)O)O)O)O
InChI: InChI=1S/C32H48O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-37-31-23-26-28(35)21-25(33)22-30(26)38-32(31)24-17-18-27(34)29(36)20-24/h17-18,20-22,31-36H,2-16,19,23H2,1H3/t31-,32+/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)COC(=O)CN2C=NC3=CC=CC=C3C2=O
InChI: InChI=1S/C20H25N3O4/c1-13-6-5-9-16(14(13)2)22-18(24)11-27-19(25)10-23-12-21-17-8-4-3-7-15(17)20(23)26/h3-4,7-8,12-14,16H,5-6,9-11H2,1-2H3,(H,22,24)/t13-,14+,16+/m0/s1
SMILES: C1=C2C(=CC(=C1Cl)Cl)N(C3=NNC(=C23)N)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI: InChI=1S/C14H14Cl2N4O4/c15-5-1-4-7(2-6(5)16)20(13-9(4)12(17)18-19-13)14-11(23)10(22)8(3-21)24-14/h1-2,8,10-11,14,21-23H,3H2,(H3,17,18,19)/t8-,10-,11-,14-/m1/s1
SMILES: CC1=C(SC2=C1C=C(C=C2)Cl)C3=NN(C(=C3)N4C(=O)[C@@H]5C[C@H]6[C@@H]7[C@H](CC=C6[C@@H]([C@@]5(C4=O)C)C8=CC(=C(C(=C8)Cl)O)OC)C(=O)N(C7=O)C(C)(C)C)C
InChI: InChI=1S/C39H38Cl2N4O6S/c1-17-22-14-19(40)8-11-28(22)52-33(17)26-16-29(43(6)42-26)44-35(48)24-15-23-20(9-10-21-30(23)36(49)45(34(21)47)38(2,3)4)31(39(24,5)37(44)50)18-12-25(41)32(46)27(13-18)51-7/h8-9,11-14,16,21,23-24,30-31,46H,10,15H2,1-7H3/t21-,23+,24-,30-,31-,39+/m0/s1
SMILES: C[C@]12CC[C@@H](C[C@H]1CCC3C2CC[C@]4([C@@]3(C[C@@H]([C@@H]4C5=CC(=O)OC5)OC=O)O)C)O
InChI: InChI=1S/C24H34O6/c1-22-7-5-16(26)10-15(22)3-4-18-17(22)6-8-23(2)21(14-9-20(27)29-12-14)19(30-13-25)11-24(18,23)28/h9,13,15-19,21,26,28H,3-8,10-12H2,1-2H3/t15-,16+,17?,18?,19+,21+,22+,23-,24+/m1/s1
SMILES: CC1=C2[C@H]3[C@H](C3(C)C)CC2=C(S1)C(=O)NCC4=C(C=C(C=C4)OC[C@@H](CO)O)Cl
InChI: InChI=1S/C22H26ClNO4S/c1-11-18-15(7-16-19(18)22(16,2)3)20(29-11)21(27)24-8-12-4-5-14(6-17(12)23)28-10-13(26)9-25/h4-6,13,16,19,25-26H,7-10H2,1-3H3,(H,24,27)/t13-,16-,19-/m1/s1
SMILES: CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OC[C@@H]3CC[C@@H]4N3C(=O)C[C@H]5[C@@H]4O5
InChI: InChI=1S/C25H31NO3Si/c1-25(2,3)30(19-10-6-4-7-11-19,20-12-8-5-9-13-20)28-17-18-14-15-21-24-22(29-24)16-23(27)26(18)21/h4-13,18,21-22,24H,14-17H2,1-3H3/t18-,21-,22-,24+/m0/s1
SMILES: C1[C@@H]2C[C@@H]([C@H]1C=C2)OC(=O)NC3=CC(=CC=C3)Cl
InChI: InChI=1S/C14H14ClNO2/c15-11-2-1-3-12(8-11)16-14(17)18-13-7-9-4-5-10(13)6-9/h1-5,8-10,13H,6-7H2,(H,16,17)/t9-,10+,13+/m1/s1
SMILES: C[C@@H](C(=O)OCC(=O)N(C)CC(=O)NC)N1C(=O)[C@@H]2CCCC[C@H]2C1=O
InChI: InChI=1S/C17H25N3O6/c1-10(17(25)26-9-14(22)19(3)8-13(21)18-2)20-15(23)11-6-4-5-7-12(11)16(20)24/h10-12H,4-9H2,1-3H3,(H,18,21)/t10-,11+,12+/m0/s1
SMILES: C1=CC=C(C=C1)N2[C@H]([C@@H]3[C@H](O2)C(=O)N(C3=O)C4=CC=CC=C4)C5=CC=CS5
InChI: InChI=1S/C21H16N2O3S/c24-20-17-18(16-12-7-13-27-16)23(15-10-5-2-6-11-15)26-19(17)21(25)22(20)14-8-3-1-4-9-14/h1-13,17-19H/t17-,18+,19+/m1/s1