EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1COCC1OC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O
InChI: InChI=1S/C33H38N2O6/c36-29(28(18-23-11-5-2-6-12-23)34-33(39)41-26-15-16-40-21-26)20-25(17-22-9-3-1-4-10-22)32(38)35-31-27-14-8-7-13-24(27)19-30(31)37/h1-14,25-26,28-31,36-37H,15-21H2,(H,34,39)(H,35,38)/t25-,26?,28-,29-,30+,31-/m0/s1
SMILES: CC1=CN(C2=NC=NC(=C12)NO)[C@H]3[C@]([C@@H]([C@H](O3)CO)O)(C)O
InChI: InChI=1S/C13H18N4O5/c1-6-3-17(11-8(6)10(16-21)14-5-15-11)12-13(2,20)9(19)7(4-18)22-12/h3,5,7,9,12,18-21H,4H2,1-2H3,(H,14,15,16)/t7-,9-,12-,13-/m1/s1
SMILES: CCCCOC1C[C@@H]([C@H](O1)COS(=O)(=O)C2=CC=C(C=C2)C)OS(=O)(=O)C3=CC=C(C=C3)C
InChI: InChI=1S/C23H30O8S2/c1-4-5-14-28-23-15-21(31-33(26,27)20-12-8-18(3)9-13-20)22(30-23)16-29-32(24,25)19-10-6-17(2)7-11-19/h6-13,21-23H,4-5,14-16H2,1-3H3/t21-,22+,23?/m0/s1
SMILES: C[C@H](/C=C\C(=O)C=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3([C@H](C[C@@H](C4)OC(=O)OC)OC(=O)OC)C)C
InChI: InChI=1S/C32H44O7/c1-19(2)16-22(33)10-8-20(3)25-12-13-26-24-11-9-21-17-23(38-29(34)36-6)18-28(39-30(35)37-7)32(21,5)27(24)14-15-31(25,26)4/h8-11,16,20,23,25-28H,12-15,17-18H2,1-7H3/b10-8-/t20-,23-,25-,26+,27+,28+,31-,32+/m1/s1
SMILES: C[C@H]1[C@@H]2[C@H]([C@@H](CC[C@]2(CC3=C1N=C(S3)NC4=C(C=CC=C4Cl)Cl)C)[C@H](C)C(=O)N5CCOCC5)O
InChI: InChI=1S/C26H33Cl2N3O3S/c1-14(24(33)31-9-11-34-12-10-31)16-7-8-26(3)13-19-21(15(2)20(26)23(16)32)29-25(35-19)30-22-17(27)5-4-6-18(22)28/h4-6,14-16,20,23,32H,7-13H2,1-3H3,(H,29,30)/t14-,15-,16-,20+,23-,26-/m0/s1
SMILES: C1C[C@@H]2C[C@H]1C[C@@H]2CC(=O)OCC(=O)NC3=CC=CC=C3C(F)(F)F
InChI: InChI=1S/C18H20F3NO3/c19-18(20,21)14-3-1-2-4-15(14)22-16(23)10-25-17(24)9-13-8-11-5-6-12(13)7-11/h1-4,11-13H,5-10H2,(H,22,23)/t11-,12+,13+/m0/s1
SMILES: C[C@H](C(=O)N)N(CC[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)C(=O)[C@@H](C(C)C)NCC[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI: InChI=1S/C24H45N3O12/c1-10(2)16(26-6-4-12-17(30)21(34)19(32)14(8-28)38-12)24(37)27(11(3)23(25)36)7-5-13-18(31)22(35)20(33)15(9-29)39-13/h10-22,26,28-35H,4-9H2,1-3H3,(H2,25,36)/t11-,12-,13+,14-,15+,16-,17+,18-,19-,20+,21-,22+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O
InChI: InChI=1S/C23H22O12/c1-9(24)32-8-15-17(28)19(30)20(31)23(34-15)35-22-18(29)16-13(27)6-12(26)7-14(16)33-21(22)10-2-4-11(25)5-3-10/h2-7,15,17,19-20,23,25-28,30-31H,8H2,1H3/t15-,17-,19+,20-,23+/m1/s1
SMILES: CCOC(=O)C1=CC=C(C=C1)NC(=O)CN2C(=O)C(=O)N(C2=O)[C@H]3CCCC[C@H]3C
InChI: InChI=1S/C21H25N3O6/c1-3-30-20(28)14-8-10-15(11-9-14)22-17(25)12-23-18(26)19(27)24(21(23)29)16-7-5-4-6-13(16)2/h8-11,13,16H,3-7,12H2,1-2H3,(H,22,25)/t13-,16+/m1/s1
SMILES: CO[C@]1([C@H]([C@@H]([C@H](O1)CCOCC2=CC=CC=C2)O)O)COC(=S)SC
InChI: InChI=1S/C17H24O6S2/c1-20-17(11-22-16(24)25-2)15(19)14(18)13(23-17)8-9-21-10-12-6-4-3-5-7-12/h3-7,13-15,18-19H,8-11H2,1-2H3/t13-,14-,15+,17-/m1/s1
SMILES: CC1(OC[C@H](O1)[C@@H]2[C@@H](C(=O)N2CC3=C(C=C(C=C3)OC)OC)N4C(=O)C5=CC=CC=C5C4=O)C
InChI: InChI=1S/C25H26N2O7/c1-25(2)33-13-19(34-25)20-21(27-22(28)16-7-5-6-8-17(16)23(27)29)24(30)26(20)12-14-9-10-15(31-3)11-18(14)32-4/h5-11,19-21H,12-13H2,1-4H3/t19-,20+,21-/m0/s1
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)[P+](=O)O)O)O)O)O
InChI: InChI=1S/C6H11O7P/c7-1-2-3(8)4(9)5(10)6(13-2)14(11)12/h2-10H,1H2/p+1/t2-,3-,4+,5-,6-/m1/s1
SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@H](C[C@H]2[C@H]1[C@H]([C@H](C=C2)C)C(=O)OCC)CO
InChI: InChI=1S/C21H34O5/c1-6-21(4,5)20(24)26-16-11-14(12-22)10-15-9-8-13(3)17(18(15)16)19(23)25-7-2/h8-9,13-18,22H,6-7,10-12H2,1-5H3/t13-,14-,15-,16-,17-,18+/m0/s1
SMILES: COC1=CC=C(C=C1)N2CCN(CC2)C(=O)CN3C(=O)[C@@H]4CCCC[C@@H]4C3=O
InChI: InChI=1S/C21H27N3O4/c1-28-16-8-6-15(7-9-16)22-10-12-23(13-11-22)19(25)14-24-20(26)17-4-2-3-5-18(17)21(24)27/h6-9,17-18H,2-5,10-14H2,1H3/t17-,18+
SMILES: CCOC(=O)C1=C(N[C@H]2[C@@H](C1C3=CC(=CC=C3)[N+](=O)[O-])C2(Cl)Cl)C
InChI: InChI=1S/C16H16Cl2N2O4/c1-3-24-15(21)11-8(2)19-14-13(16(14,17)18)12(11)9-5-4-6-10(7-9)20(22)23/h4-7,12-14,19H,3H2,1-2H3/t12?,13-,14+/m1/s1
SMILES: CC(=O)O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2CC[C@@]45[C@H]3CC[C@@H]4CC=CC5=O)C
InChI: InChI=1S/C24H34O3/c1-15(25)27-18-10-12-23(2)17(14-18)6-8-19-20(23)11-13-24-16(7-9-21(19)24)4-3-5-22(24)26/h3,5,16-21H,4,6-14H2,1-2H3/t16-,17+,18+,19+,20-,21-,23-,24-/m0/s1
SMILES: C1=CC=C(C=C1)C(=O)N2[C@H]([C@@H](NC3=CC=CC=C32)C4=CNC5=CC=CC=C54)C6=CNC7=CC=CC=C76
InChI: InChI=1S/C31H24N4O/c36-31(20-10-2-1-3-11-20)35-28-17-9-8-16-27(28)34-29(23-18-32-25-14-6-4-12-21(23)25)30(35)24-19-33-26-15-7-5-13-22(24)26/h1-19,29-30,32-34H/t29-,30-/m0/s1
SMILES: CC(C)(C)OC(=O)N1[C@@H]([C@H]2C[C@H]2C1=O)CO[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C17H31NO4Si/c1-16(2,3)22-15(20)18-13(11-9-12(11)14(18)19)10-21-23(7,8)17(4,5)6/h11-13H,9-10H2,1-8H3/t11-,12+,13+/m0/s1
SMILES: C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)OC(=O)C)C
InChI: InChI=1S/C27H42O5/c1-16(6-11-25(30)31-5)21-9-10-22-20-8-7-18-14-19(29)12-13-26(18,3)23(20)15-24(27(21,22)4)32-17(2)28/h7,16,19-24,29H,6,8-15H2,1-5H3/t16-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN(C3=O)C4=CC=CC=C4)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C34H58N4O5Si3/c1-32(2,3)44(10,11)40-21-25-27(42-45(12,13)33(4,5)6)28(43-46(14,15)34(7,8)9)31(41-25)38-22-35-26-29(38)36-23-37(30(26)39)24-19-17-16-18-20-24/h16-20,22-23,25,27-28,31H,21H2,1-15H3/t25-,27-,28-,31-/m1/s1
SMILES: C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/[C@H](CCC2=CC(=C(S2)Cl)Cl)O)C/C=C\CCCC(=O)O)O
InChI: InChI=1S/C21H28Cl2O5S/c22-17-11-14(29-21(17)23)9-7-13(24)8-10-16-15(18(25)12-19(16)26)5-3-1-2-4-6-20(27)28/h1,3,8,10-11,13,15-16,18-19,24-26H,2,4-7,9,12H2,(H,27,28)/b3-1-,10-8+/t13-,15+,16+,18-,19+/m0/s1
SMILES: C1CC[C@H]2[C@H](C1)N[C@H](C(=O)N2)CC(=O)NC3=CC=CC(=C3)C(F)(F)F
InChI: InChI=1S/C17H20F3N3O2/c18-17(19,20)10-4-3-5-11(8-10)21-15(24)9-14-16(25)23-13-7-2-1-6-12(13)22-14/h3-5,8,12-14,22H,1-2,6-7,9H2,(H,21,24)(H,23,25)/t12-,13-,14-/m0/s1
SMILES: CN1C(=O)C2=C(N=C1N)N(C=N2)[C@@H]3[C@H]([C@@H]([C@@H](O3)CO)O)O
InChI: InChI=1S/C11H15N5O5/c1-15-9(20)5-8(14-11(15)12)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14)/t4-,6+,7-,10-/m0/s1
SMILES: C[C@@H]1CO[C@@]2(O1)[C@@]3([C@@]([C@@]3(C(=N2)N)C#N)(C)C4=CC=C(C=C4)Br)C#N
InChI: InChI=1S/C17H15BrN4O2/c1-10-7-23-17(24-10)16(9-20)14(2,11-3-5-12(18)6-4-11)15(16,8-19)13(21)22-17/h3-6,10H,7H2,1-2H3,(H2,21,22)/t10-,14+,15+,16-,17-/m1/s1
SMILES: CN1CCC23[C@@H]4[C@H]1CC5=CC(=C(C(=C52)O[C@H]3[C@H](C=C4)O)O)[125I]
InChI: InChI=1S/C17H18INO3/c1-19-5-4-17-9-2-3-12(20)16(17)22-15-13(17)8(7-11(9)19)6-10(18)14(15)21/h2-3,6,9,11-12,16,20-21H,4-5,7H2,1H3/t9-,11+,12-,16-,17?/m0/s1/i18-2
SMILES: C1OC2=C(O1)C=C(C=C2)CC3=CC(=CC=C3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI: InChI=1S/C20H22O7/c21-9-16-17(22)18(23)19(24)20(27-16)13-3-1-2-11(7-13)6-12-4-5-14-15(8-12)26-10-25-14/h1-5,7-8,16-24H,6,9-10H2/t16-,17-,18+,19-,20+/m1/s1
SMILES: COC1=C(C(=CC(=C1)C=O)I)O[C@H]2C=C(C[C@H]([C@@H]2O)N(CC3=CC(=C(C=C3)Cl)Cl)C(=O)CCC4CCCC4)C(=O)NCCO
InChI: InChI=1S/C32H37Cl2IN2O7/c1-43-28-14-21(18-39)13-25(35)31(28)44-27-16-22(32(42)36-10-11-38)15-26(30(27)41)37(17-20-6-8-23(33)24(34)12-20)29(40)9-7-19-4-2-3-5-19/h6,8,12-14,16,18-19,26-27,30,38,41H,2-5,7,9-11,15,17H2,1H3,(H,36,42)/t26-,27+,30+/m1/s1
SMILES: CC(C(C1=NC=C(C=C1)O)O)C(C(=O)NC([C@@H]2[C@H]([C@H]([C@@H](O2)C3=CNC(=O)NC3=O)O)O)C(=O)O)N
InChI: InChI=1S/C20H25N5O10/c1-6(12(27)9-3-2-7(26)4-22-9)10(21)18(31)24-11(19(32)33)16-14(29)13(28)15(35-16)8-5-23-20(34)25-17(8)30/h2-6,10-16,26-29H,21H2,1H3,(H,24,31)(H,32,33)(H2,23,25,30,34)/t6?,10?,11?,12?,13-,14+,15+,16-/m1/s1
SMILES: CCN(CC)C1=CC=C(C=C1)[C@H]2[C@H]3CCCC[C@]3(CCN2CC(=O)NCC4=CC=CO4)O
InChI: InChI=1S/C26H37N3O3/c1-3-28(4-2)21-12-10-20(11-13-21)25-23-9-5-6-14-26(23,31)15-16-29(25)19-24(30)27-18-22-8-7-17-32-22/h7-8,10-13,17,23,25,31H,3-6,9,14-16,18-19H2,1-2H3,(H,27,30)/t23-,25+,26-/m1/s1
SMILES: CC1([C@H]([C@@H]([C@H](C1=O)C/C=C\CCCC(=O)O)/C=C/[C@H](CCC2=CC=CC3=CC=CC=C32)O)O)C
InChI: InChI=1S/C29H36O5/c1-29(2)27(33)24(14-5-3-4-6-15-26(31)32)25(28(29)34)19-18-22(30)17-16-21-12-9-11-20-10-7-8-13-23(20)21/h3,5,7-13,18-19,22,24-25,28,30,34H,4,6,14-17H2,1-2H3,(H,31,32)/b5-3-,19-18+/t22-,24+,25+,28-/m0/s1
SMILES: COC1=C(C=C(C=C1)[C@]23[C@@H]([C@H]([C@H]([C@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C(=O)OC)C5=CC=CC=C5)O
InChI: InChI=1S/C28H28O9/c1-33-17-13-20(35-3)24-21(14-17)37-28(16-10-11-19(34-2)18(29)12-16)23(15-8-6-5-7-9-15)22(26(31)36-4)25(30)27(24,28)32/h5-14,22-23,25,29-30,32H,1-4H3/t22-,23-,25-,27+,28+/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)C2=CC(=CC=C2)I
InChI: InChI=1S/C17H22INO3/c1-11-6-3-4-9-15(11)19-16(20)12(2)22-17(21)13-7-5-8-14(18)10-13/h5,7-8,10-12,15H,3-4,6,9H2,1-2H3,(H,19,20)/t11-,12-,15+/m1/s1
SMILES: COC1=C(C=C2[C@@H]3[C@@H]([C@H](C=C4[C@H]3N(CC4)CC2=C1)O)O)O
InChI: InChI=1S/C16H19NO4/c1-21-13-5-9-7-17-3-2-8-4-12(19)16(20)14(15(8)17)10(9)6-11(13)18/h4-6,12,14-16,18-20H,2-3,7H2,1H3/t12-,14-,15+,16+/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=C(C=C5)Cl
InChI: InChI=1S/C24H19ClN2O3/c1-15-7-13-18(14-8-15)26-23(28)20-21(16-9-11-17(25)12-10-16)27(30-22(20)24(26)29)19-5-3-2-4-6-19/h2-14,20-22H,1H3/t20-,21+,22+/m1/s1
SMILES: C[C@H]1[C@H]([C@H]([C@@H](N1)C2=NC3=CC=CC=C3N2)O)O
InChI: InChI=1S/C12H15N3O2/c1-6-10(16)11(17)9(13-6)12-14-7-4-2-3-5-8(7)15-12/h2-6,9-11,13,16-17H,1H3,(H,14,15)/t6-,9+,10+,11-/m0/s1
SMILES: C1C[C@H]2C[C@@H]1[C@H]([C@H]2C(=O)[O-])C(=O)N3CC[NH+](CC3)CC4=CC=C(C=C4)Cl
InChI: InChI=1S/C20H25ClN2O3/c21-16-5-1-13(2-6-16)12-22-7-9-23(10-8-22)19(24)17-14-3-4-15(11-14)18(17)20(25)26/h1-2,5-6,14-15,17-18H,3-4,7-12H2,(H,25,26)/t14-,15+,17-,18+/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=NC6=CC=CC=C6N=C5)CN(CC=C)C7CCCC7
InChI: InChI=1S/C43H46N4O4/c1-3-24-47(35-11-5-6-12-35)27-40-29(2)41(32-18-16-30(28-48)17-19-32)51-43(50-40)33-22-20-31(21-23-33)36-13-7-4-10-34(36)25-45-42(49)39-26-44-37-14-8-9-15-38(37)46-39/h3-4,7-10,13-23,26,29,35,40-41,43,48H,1,5-6,11-12,24-25,27-28H2,2H3,(H,45,49)/t29-,40+,41+,43+/m1/s1
SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)COC)OC(=O)CSC
InChI: InChI=1S/C28H38O8S/c1-16-10-18-19-7-9-28(36-24(33)15-37-5,22(31)13-35-23(32)14-34-4)27(19,3)12-21(30)25(18)26(2)8-6-17(29)11-20(16)26/h6,8,11,16,18-19,21,25,30H,7,9-10,12-15H2,1-5H3/t16-,18-,19-,21-,25+,26-,27-,28-/m0/s1
SMILES: C/C=C/1\CN2CC[C@@]34[C@H]2C[C@H]1C=C3N(C5=CC=CC=C45)C=O
InChI: InChI=1S/C19H20N2O/c1-2-13-11-20-8-7-19-15-5-3-4-6-16(15)21(12-22)18(19)10-14(13)9-17(19)20/h2-6,10,12,14,17H,7-9,11H2,1H3/b13-2+/t14-,17+,19+/m0/s1
SMILES: CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)C3=NC(=CS3)C(=O)N)COP(=O)(O)OC(=O)N4C=CN=C4)C
InChI: InChI=1S/C16H19N4O9PS/c1-16(2)27-10-9(5-25-30(23,24)29-15(22)20-4-3-18-7-20)26-12(11(10)28-16)14-19-8(6-31-14)13(17)21/h3-4,6-7,9-12H,5H2,1-2H3,(H2,17,21)(H,23,24)/t9-,10-,11-,12-/m1/s1
SMILES: COC(=O)[C@H](CC1=CC=CC=C1)N2CC[C@@]([C@H](C2=O)NC(=O)OCC3=CC=CC=C3)(C4=CC=CC=C4)O
InChI: InChI=1S/C29H30N2O6/c1-36-27(33)24(19-21-11-5-2-6-12-21)31-18-17-29(35,23-15-9-4-10-16-23)25(26(31)32)30-28(34)37-20-22-13-7-3-8-14-22/h2-16,24-25,35H,17-20H2,1H3,(H,30,34)/t24-,25-,29-/m0/s1
SMILES: C1=CC=C(C=C1)C[C@@H]2[C@@H]3[C@@H]([C@H](O[C@H]3N4C=CC(=O)NC4=O)CO)OC2=O
InChI: InChI=1S/C18H18N2O6/c21-9-12-15-14(16(25-12)20-7-6-13(22)19-18(20)24)11(17(23)26-15)8-10-4-2-1-3-5-10/h1-7,11-12,14-16,21H,8-9H2,(H,19,22,24)/t11-,12-,14-,15-,16-/m1/s1
SMILES: CC1=C(C=C(C=C1)NC[C@@]2([C@H]([C@@H]([C@@H](CO2)O)O)O)O)C
InChI: InChI=1S/C14H21NO5/c1-8-3-4-10(5-9(8)2)15-7-14(19)13(18)12(17)11(16)6-20-14/h3-5,11-13,15-19H,6-7H2,1-2H3/t11-,12-,13+,14-/m1/s1
SMILES: CC(C)N(C(C)C)P(OCCC#N)O[C@H]1C[C@@H](O[C@@H]1COC(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC)C5=NC(=NC6=CC=CC=C65)NC(=O)C7=CC=CC=C7
InChI: InChI=1S/C50H54N5O7P/c1-34(2)55(35(3)4)63(60-31-15-30-51)62-44-32-45(47-42-20-13-14-21-43(42)52-49(53-47)54-48(56)36-16-9-7-10-17-36)61-46(44)33-59-50(37-18-11-8-12-19-37,38-22-26-40(57-5)27-23-38)39-24-28-41(58-6)29-25-39/h7-14,16-29,34-35,44-46H,15,31-33H2,1-6H3,(H,52,53,54,56)/t44-,45+,46+,63?/m0/s1
SMILES: CC[C@]1(C[C@@H]([C@@H]2CCCC[C@H]2N1C)C(=O)OC3=CC=CC=C3)C.Cl
InChI: InChI=1S/C20H29NO2.ClH/c1-4-20(2)14-17(16-12-8-9-13-18(16)21(20)3)19(22)23-15-10-6-5-7-11-15;/h5-7,10-11,16-18H,4,8-9,12-14H2,1-3H3;1H/t16-,17-,18+,20-;/m0./s1
SMILES: C1[C@@H]2[C@H](C3=CC=CC=C31)N(C(=O)O2)C(=O)CC[C@@H]4[C@H]([C@H](C(O4)O)O)O
InChI: InChI=1S/C17H19NO7/c19-12(6-5-10-14(20)15(21)16(22)24-10)18-13-9-4-2-1-3-8(9)7-11(13)25-17(18)23/h1-4,10-11,13-16,20-22H,5-7H2/t10-,11-,13+,14-,15-,16?/m1/s1
SMILES: CC1=CC(=C(C=C1)N2C(=O)[C@@H]3[C@H]4CCCC4=C5CCC[C@H]5[C@H]3C2=O)C
InChI: InChI=1S/C22H25NO2/c1-12-9-10-18(13(2)11-12)23-21(24)19-16-7-3-5-14(16)15-6-4-8-17(15)20(19)22(23)25/h9-11,16-17,19-20H,3-8H2,1-2H3/t16-,17+,19-,20-/m1/s1
SMILES: CC1=CC(=O)C2=C(C1=O)C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]2C5=C(C=CC6=CC=CC=C65)O)C(=O)N(C4=O)CCCCCC(=O)O
InChI: InChI=1S/C33H31NO7/c1-17-15-25(36)29-23(31(17)39)16-22-20(30(29)28-19-8-5-4-7-18(19)10-13-24(28)35)11-12-21-27(22)33(41)34(32(21)40)14-6-2-3-9-26(37)38/h4-5,7-8,10-11,13,15,21-22,27,30,35H,2-3,6,9,12,14,16H2,1H3,(H,37,38)/t21-,22+,27-,30+/m0/s1
SMILES: CCCC1O[C@@H]2CC3C4CCC5=CC(=O)C=C[C@@]5(C4([C@@H](C[C@@]3([C@@]2(O1)C(=O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)O)F)C
InChI: InChI=1S/C31H41FO12/c1-4-5-21-42-20-11-17-16-7-6-14-10-15(33)8-9-28(14,2)30(16,32)18(34)12-29(17,3)31(20,44-21)19(35)13-41-27-24(38)22(36)23(37)25(43-27)26(39)40/h8-10,16-18,20-25,27,34,36-38H,4-7,11-13H2,1-3H3,(H,39,40)/t16?,17?,18-,20-,21?,22+,23+,24-,25+,27-,28+,29+,30?,31-/m1/s1
SMILES: CSCCC(C(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)F)OCC3=CC=C(C=C3)Cl)N
InChI: InChI=1S/C21H25ClFN3O6S/c1-33-7-6-15(24)20(28)31-11-17-16(30-10-12-2-4-13(22)5-3-12)8-18(32-17)26-9-14(23)19(27)25-21(26)29/h2-5,9,15-18H,6-8,10-11,24H2,1H3,(H,25,27,29)/t15?,16-,17+,18+/m0/s1
SMILES: C[C@@]12[C@H](C[C@@H]([C@]([C@H]1[C@@H]([C@@]3(C(=O)CC[C@@H](C3(C)C)[C@H](C2=O)OCC4=CC=C(C=C4)OC)O)OC(=O)C5=CC=CC=C5)(CO)O)OS(=O)(=O)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C41H58O13SSi/c1-37(2,3)56(9,10)54-30-22-31(53-55(8,48)49)40(46,24-42)33-35(52-36(45)26-14-12-11-13-15-26)41(47)29(43)21-20-28(38(41,4)5)32(34(44)39(30,33)6)51-23-25-16-18-27(50-7)19-17-25/h11-19,28,30-33,35,42,46-47H,20-24H2,1-10H3/t28-,30+,31+,32-,33+,35+,39-,40+,41-/m1/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=CC=C(C=C4)OCCO)C5=CC=C(C=C5)Cl)NC6=C(C=C(C=N6)C(F)(F)F)Cl)[C@@H]7[C@H]1C(=O)N(C7=O)C8=CC(=CC(=C8)C(F)(F)F)C(F)(F)F
InChI: InChI=1S/C42H29Cl2F9N4O6/c43-24-5-3-20(4-6-24)39-30(36(60)57(38(39)62)55-34-31(44)16-23(18-54-34)42(51,52)53)17-29-27(33(39)19-1-7-26(8-2-19)63-12-11-58)9-10-28-32(29)37(61)56(35(28)59)25-14-21(40(45,46)47)13-22(15-25)41(48,49)50/h1-9,13-16,18,28-30,32-33,58H,10-12,17H2,(H,54,55)/t28-,29+,30-,32-,33-,39+/m0/s1
SMILES: CCOC1=CC=C(C=C1)C(=O)NCC(=O)OCC(=O)N2CC[C@@H]3CCCC[C@@H]3C2
InChI: InChI=1S/C22H30N2O5/c1-2-28-19-9-7-17(8-10-19)22(27)23-13-21(26)29-15-20(25)24-12-11-16-5-3-4-6-18(16)14-24/h7-10,16,18H,2-6,11-15H2,1H3,(H,23,27)/t16-,18+/m0/s1
SMILES: C1CC12[C@@H]3C=C[C@H]2[C@H]4[C@@H]3C(=O)N(C4=O)C5=CC=C(C=C5)[N+](=O)[O-]
InChI: InChI=1S/C17H14N2O4/c20-15-13-11-5-6-12(17(11)7-8-17)14(13)16(21)18(15)9-1-3-10(4-2-9)19(22)23/h1-6,11-14H,7-8H2/t11-,12+,13-,14+
SMILES: CC1=C(C=C(C=C1)OC2=CC3=C(C=C2)O[C@@]4([C@H](CC(=NOC)C5=C[C@@H]([C@H]([C@H]3[C@@H]54)CCCCO)CCCCO)N(CC6=CC=CC7=CC=CC=C76)C(=O)C8CC8)OCC=C)C
InChI: InChI=1S/C51H60N2O7/c1-5-27-58-51-47(53(50(56)36-20-21-36)32-38-16-12-15-35-13-6-7-17-41(35)38)31-45(52-57-4)43-29-37(14-8-10-25-54)42(18-9-11-26-55)48(49(43)51)44-30-40(23-24-46(44)60-51)59-39-22-19-33(2)34(3)28-39/h5-7,12-13,15-17,19,22-24,28-30,36-37,42,47-49,54-55H,1,8-11,14,18,20-21,25-27,31-32H2,2-4H3/t37-,42+,47-,48+,49+,51+/m0/s1
SMILES: C[C@@H]1[C@@H]2CN3CC[C@]4([C@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O
InChI: InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13+,14+,18-,21-/m1/s1
SMILES: C[C@]12CC3=C(C=C1CC[C@@H]2[C@@H](CCC4=CC=CC=C4)O)N(N=C3)C5=CC=C(C=C5)F
InChI: InChI=1S/C26H27FN2O/c1-26-16-19-17-28-29(22-11-9-21(27)10-12-22)24(19)15-20(26)8-13-23(26)25(30)14-7-18-5-3-2-4-6-18/h2-6,9-12,15,17,23,25,30H,7-8,13-14,16H2,1H3/t23-,25-,26+/m1/s1
SMILES: C/C=C(\C)/[C@@H]1[C@@]2([C@H]3C=C[C@H]4C[C@H](CC[C@@H]4[C@]3(C(O1)(O2)[C@]5(C(=O)C(=C)OC5=O)OC(=O)C)C)C(=O)O)C
InChI: InChI=1S/C27H32O9/c1-7-13(2)21-25(6)19-11-9-16-12-17(22(30)31)8-10-18(16)24(19,5)27(35-21,36-25)26(34-15(4)28)20(29)14(3)33-23(26)32/h7,9,11,16-19,21H,3,8,10,12H2,1-2,4-6H3,(H,30,31)/b13-7+/t16-,17-,18-,19-,21+,24+,25-,26+,27?/m0/s1
SMILES: C[C@H]1[C@H](OC(O[C@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)CNC(=O)C4=CC5=C(C=C4)C(=O)OC5=O)CSC6=NN=NN6C7=CC=C(C=C7)O
InChI: InChI=1S/C36H31N5O8S/c1-20-30(19-50-36-38-39-40-41(36)26-11-13-27(43)14-12-26)47-35(48-31(20)23-6-4-22(18-42)5-7-23)24-8-2-21(3-9-24)17-37-32(44)25-10-15-28-29(16-25)34(46)49-33(28)45/h2-16,20,30-31,35,42-43H,17-19H2,1H3,(H,37,44)/t20-,30+,31+,35?/m0/s1
SMILES: C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
InChI: InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7+,8-/m1/s1
SMILES: CC1=CC=C(C=C1)[C@@H]2CC3=CC=CC=C3C[C@H]2C(=O)C4=CC=CC=C4O
InChI: InChI=1S/C24H22O2/c1-16-10-12-17(13-11-16)21-14-18-6-2-3-7-19(18)15-22(21)24(26)20-8-4-5-9-23(20)25/h2-13,21-22,25H,14-15H2,1H3/t21-,22+/m0/s1
SMILES: C1CC[C@]2(CCN([C@H]([C@H]2C1)C3=CC=C(C=C3)Cl)C(=O)COC4=CC5=C(C=C4)C6=C(CCCC6)C(=O)O5)O
InChI: InChI=1S/C30H32ClNO5/c31-20-10-8-19(9-11-20)28-25-7-3-4-14-30(25,35)15-16-32(28)27(33)18-36-21-12-13-23-22-5-1-2-6-24(22)29(34)37-26(23)17-21/h8-13,17,25,28,35H,1-7,14-16,18H2/t25-,28+,30-/m1/s1
SMILES: CC1=CC(=CC=C1)C(C[C@@H]2C3CCC(=C)[C@@]3(CCC2[C@]4(CC[C@@H](C[C@@H]4O)O)C)C)N.CC(=O)[O-].[NH4+]
InChI: InChI=1S/C27H41NO2.C2H4O2.H3N/c1-17-6-5-7-19(14-17)24(28)16-21-22-9-8-18(2)26(22,3)13-11-23(21)27(4)12-10-20(29)15-25(27)30;1-2(3)4;/h5-7,14,20-25,29-30H,2,8-13,15-16,28H2,1,3-4H3;1H3,(H,3,4);1H3/t20-,21+,22?,23?,24?,25-,26-,27+;;/m0../s1
SMILES: C[C@]12C[C@H]3[C@]4([C@H]([C@@H]1C[C@@H]5[C@]2(OC(O5)(C)C)C(=O)CO)CC=C6[C@]4([C@H](O3)C(=O)C=C6)C)F
InChI: InChI=1S/C24H29FO6/c1-20(2)30-17-9-14-13-7-5-12-6-8-15(27)19-22(12,4)23(13,25)18(29-19)10-21(14,3)24(17,31-20)16(28)11-26/h5-6,8,13-14,17-19,26H,7,9-11H2,1-4H3/t13-,14-,17+,18-,19+,21-,22-,23-,24+/m0/s1
SMILES: C[C@@]1([C@H](CCC[C@@H]1O[Si](C)(C)C(C)(C)C)OCC2=CC=C(C=C2)OC)CI
InChI: InChI=1S/C22H37IO3Si/c1-21(2,3)27(6,7)26-20-10-8-9-19(22(20,4)16-23)25-15-17-11-13-18(24-5)14-12-17/h11-14,19-20H,8-10,15-16H2,1-7H3/t19-,20-,22-/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@@H](C=C[C@H](O1)SC2=CC=CC=C2)OC(=O)C
InChI: InChI=1S/C16H18O5S/c1-11(17)19-10-15-14(20-12(2)18)8-9-16(21-15)22-13-6-4-3-5-7-13/h3-9,14-16H,10H2,1-2H3/t14-,15-,16-/m1/s1
SMILES: C[C@@H]1CCC[C@@H]2[C@H](O2)C[C@H](OC(=O)C[C@H](C(C(=O)[C@@H]([C@H]1O)CC#C)(C)C)O)/C(=C/C3=CSC(=N3)C)/F
InChI: InChI=1S/C27H36FNO6S/c1-6-8-18-25(32)15(2)9-7-10-20-22(34-20)12-21(19(28)11-17-14-36-16(3)29-17)35-24(31)13-23(30)27(4,5)26(18)33/h1,11,14-15,18,20-23,25,30,32H,7-10,12-13H2,2-5H3/b19-11-/t15-,18-,20-,21+,22-,23-,25+/m1/s1
SMILES: C1CCC(CC1)NC(=O)N[C@H]2CCN3[C@@H]2C(=O)N[C@@H](C3=O)CC4=CNC5=CC=CC=C54
InChI: InChI=1S/C23H29N5O3/c29-21-20-18(27-23(31)25-15-6-2-1-3-7-15)10-11-28(20)22(30)19(26-21)12-14-13-24-17-9-5-4-8-16(14)17/h4-5,8-9,13,15,18-20,24H,1-3,6-7,10-12H2,(H,26,29)(H2,25,27,31)/t18-,19+,20-/m0/s1
SMILES: C[C@H]1C(=O)N2[C@H](N1)[C@]3(C[C@@H]4C(=O)N[C@@](O3)(C5=NC6=CC=CC=C6C(=O)N45)C)C7=CC=CC=C72
InChI: InChI=1S/C24H21N5O4/c1-12-19(31)28-16-10-6-4-8-14(16)24(22(28)25-12)11-17-18(30)27-23(2,33-24)21-26-15-9-5-3-7-13(15)20(32)29(17)21/h3-10,12,17,22,25H,11H2,1-2H3,(H,27,30)/t12-,17+,22-,23-,24-/m0/s1
SMILES: CC1=C[C@@H]([C@@H]2[C@H]([C@@H]1O)O2)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C13H24O3Si/c1-8-7-9(11-12(15-11)10(8)14)16-17(5,6)13(2,3)4/h7,9-12,14H,1-6H3/t9-,10+,11+,12-/m0/s1
SMILES: C[C@H]1C[C@H]1C2=CC3=C(C(=C2)C(F)(F)F)C(=O)N4[C@H]3CNCC4.Cl
InChI: InChI=1S/C16H17F3N2O.ClH/c1-8-4-10(8)9-5-11-13-7-20-2-3-21(13)15(22)14(11)12(6-9)16(17,18)19;/h5-6,8,10,13,20H,2-4,7H2,1H3;1H/t8-,10+,13-;/m0./s1
SMILES: CC[C@H]1[C@H](/C=C/C(=O)[C@H]([C@@H]2[C@H]([C@@H]3C/C(=C\C=C\[C@H]([C@@H](O2)NC(=O)/C(=C/C(=C/[C@@H]([C@H]3O1)C)/C)/C)OC)/C)C)C)C
InChI: InChI=1S/C33H49NO5/c1-10-28-21(4)14-15-27(35)25(8)31-24(7)26-18-19(2)12-11-13-29(37-9)33(39-31)34-32(36)23(6)17-20(3)16-22(5)30(26)38-28/h11-17,21-22,24-26,28-31,33H,10,18H2,1-9H3,(H,34,36)/b13-11+,15-14+,19-12-,20-16+,23-17+/t21-,22-,24-,25+,26-,28-,29+,30+,31-,33+/m0/s1
SMILES: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI: InChI=1S/C12H16N4O6/c1-14-9-6(10(20)15(2)12(14)21)16(4-13-9)11-8(19)7(18)5(3-17)22-11/h4-5,7-8,11,17-19H,3H2,1-2H3/t5-,7-,8-,11-/m1/s1
SMILES: C[C@@H]1C[C@@H]([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(CC[C@@H](C6)OC)C)C)C)OC1)O
InChI: InChI=1S/C28H46O4/c1-16-12-24(29)28(31-15-16)17(2)25-23(32-28)14-22-20-7-6-18-13-19(30-5)8-10-26(18,3)21(20)9-11-27(22,25)4/h16-25,29H,6-15H2,1-5H3/t16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27+,28+/m1/s1
SMILES: C/C(=N/NC(=O)[C@@H]1[C@H](OC2=CC=CC=C2O1)C3=CC=CC=C3)/C4=CC=NC=C4
InChI: InChI=1S/C22H19N3O3/c1-15(16-11-13-23-14-12-16)24-25-22(26)21-20(17-7-3-2-4-8-17)27-18-9-5-6-10-19(18)28-21/h2-14,20-21H,1H3,(H,25,26)/b24-15-/t20-,21+/m1/s1
SMILES: C[C@H]1[C@@H](C2C3=CC=CC=C3C1C4=CC=CC=C24)C(=O)NC5=CC=CC=C5Br
InChI: InChI=1S/C24H20BrNO/c1-14-21-15-8-2-4-10-17(15)23(18-11-5-3-9-16(18)21)22(14)24(27)26-20-13-7-6-12-19(20)25/h2-14,21-23H,1H3,(H,26,27)/t14-,21?,22+,23?/m1/s1
SMILES: C[C@@]12CCC[C@@]([C@@H]1CCC(=C)[C@@H]2CCC3=C(OC=C3)CN(C)C(=O)C4=CC=CC=C4)(C)C(=O)OC
InChI: InChI=1S/C30H39NO4/c1-21-12-15-26-29(2,17-9-18-30(26,3)28(33)34-5)24(21)14-13-22-16-19-35-25(22)20-31(4)27(32)23-10-7-6-8-11-23/h6-8,10-11,16,19,24,26H,1,9,12-15,17-18,20H2,2-5H3/t24-,26+,29-,30+/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)C(=O)C2=CN(C3=CC=CC=C32)CC(=O)N4CCOCC4
InChI: InChI=1S/C23H29N3O4/c1-16-6-2-4-8-19(16)24-23(29)22(28)18-14-26(20-9-5-3-7-17(18)20)15-21(27)25-10-12-30-13-11-25/h3,5,7,9,14,16,19H,2,4,6,8,10-13,15H2,1H3,(H,24,29)/t16-,19+/m0/s1
SMILES: CC1=CC=C(S1)[C@@H]2[C@@H]3CCCC=C3C(=C(C2(C#N)C#N)N)C#N
InChI: InChI=1S/C18H16N4S/c1-11-6-7-15(23-11)16-13-5-3-2-4-12(13)14(8-19)17(22)18(16,9-20)10-21/h4,6-7,13,16H,2-3,5,22H2,1H3/t13-,16+/m1/s1
SMILES: C[C@@H]1CCCC[C@@]12C(=O)N(C(=O)N2)C[NH+]3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5
InChI: InChI=1S/C22H30N4O4/c1-16-4-2-3-7-22(16)20(27)26(21(28)23-22)14-25-10-8-24(9-11-25)13-17-5-6-18-19(12-17)30-15-29-18/h5-6,12,16H,2-4,7-11,13-15H2,1H3,(H,23,28)/p+2/t16-,22+/m1/s1
SMILES: C[C@H]1[C@@H](CC[C@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5(C4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O
InChI: InChI=1S/C29H44O6/c1-17-24(30)6-7-26(34-17)35-20-8-11-27(2)19(15-20)4-5-23-22(27)9-12-28(3)21(10-13-29(23,28)32)18-14-25(31)33-16-18/h14,17,19-24,26,30,32H,4-13,15-16H2,1-3H3/t17-,19+,20-,21+,22-,23+,24+,26+,27-,28+,29?/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(=C(C=C7)OC)O)C(=O)N(C5=O)C8=CC(=CC(=C8)C(F)(F)F)C(F)(F)F
InChI: InChI=1S/C42H33F6N3O6/c1-21-8-11-26(12-9-21)49-51-37(54)31-20-30-28(35(22-10-15-33(57-2)32(52)16-22)40(31,39(51)56)23-6-4-3-5-7-23)13-14-29-34(30)38(55)50(36(29)53)27-18-24(41(43,44)45)17-25(19-27)42(46,47)48/h3-13,15-19,29-31,34-35,49,52H,14,20H2,1-2H3/t29-,30+,31-,34-,35-,40+/m0/s1
SMILES: CC1(O[C@@H]2[C@@H]([C@H](O[C@@H]2O1)C=C)N=[N+]=[N-])C
InChI: InChI=1S/C9H13N3O3/c1-4-5-6(11-12-10)7-8(13-5)15-9(2,3)14-7/h4-8H,1H2,2-3H3/t5-,6-,7-,8-/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@]4([C@@]3(CC[C@@H](C4)OC(=O)C)C)O)C
InChI: InChI=1S/C29H48O4/c1-18(2)8-7-9-19(3)23-10-11-24-22-16-26(31)29(32)17-21(33-20(4)30)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-19,21-25,32H,7-17H2,1-6H3/t19-,21+,22+,23-,24+,25+,27-,28-,29+/m1/s1
SMILES: C[C@@]12[C@@H](COC1=O)[C@@H]([C@H](N2C)C(=O)O)C3=CC=CC=C3
InChI: InChI=1S/C15H17NO4/c1-15-10(8-20-14(15)19)11(9-6-4-3-5-7-9)12(13(17)18)16(15)2/h3-7,10-12H,8H2,1-2H3,(H,17,18)/t10-,11-,12-,15+/m0/s1