EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@H]1CC[C@H]([C@@H](C1)O[P@@](=O)(C2=CC=CC=C2)NC(C)(C)C)C(C)C
InChI: InChI=1S/C20H34NO2P/c1-15(2)18-13-12-16(3)14-19(18)23-24(22,21-20(4,5)6)17-10-8-7-9-11-17/h7-11,15-16,18-19H,12-14H2,1-6H3,(H,21,22)/t16-,18-,19+,24-/m0/s1
SMILES: C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H](C([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N
InChI: InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16?,20-,21-/m1/s1
SMILES: CC[C@H]1[C@H]([NH2+][C@H](C[C@]1(CC=C)O)C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C22H27NO/c1-3-15-22(24)16-20(17-11-7-5-8-12-17)23-21(19(22)4-2)18-13-9-6-10-14-18/h3,5-14,19-21,23-24H,1,4,15-16H2,2H3/p+1/t19-,20+,21+,22-/m0/s1
SMILES: C[C@]12CC[C@](C[C@H]1C3=CC(=O)[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)(C)C(=O)O.[Na].[Na]
InChI: InChI=1S/C34H50O7.2Na/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6;;/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40);;/t21-,23-,24-,27+,30+,31-,32-,33+,34+;;/m0../s1
SMILES: CC(=CC(=O)O/C=C/[C@H]1[C@H](C(=O)C(=CC[C@]1(C)C/C=C/C(C)(C)O)CO)CC(=O)C)C
InChI: InChI=1S/C25H36O6/c1-17(2)14-22(28)31-13-9-21-20(15-18(3)27)23(29)19(16-26)8-12-25(21,6)11-7-10-24(4,5)30/h7-10,13-14,20-21,26,30H,11-12,15-16H2,1-6H3/b10-7+,13-9+/t20-,21+,25+/m1/s1
SMILES: CC[C@@H](C)N1C(=O)[C@H]2[C@@H](C1=O)[C@]3(C4=CC=CC(=C4NC3=O)C)N[C@@H]2C(C)C
InChI: InChI=1S/C21H27N3O3/c1-6-12(5)24-18(25)14-15(19(24)26)21(23-16(14)10(2)3)13-9-7-8-11(4)17(13)22-20(21)27/h7-10,12,14-16,23H,6H2,1-5H3,(H,22,27)/t12-,14+,15+,16-,21+/m1/s1
SMILES: C[C@H]1[C@H](OC(=O)N1C(=O)[C@H]([C@@H](C(=O)C=CC(=O)CCCO[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC)CO)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OC(=O)C)OC)C5=CC=CC=C5
InChI: InChI=1S/C44H51NO14/c1-28-36(32-19-12-7-13-20-32)59-44(51)45(28)42(50)40(52-3)37(57-29(2)47)34(49)23-22-33(48)21-14-24-54-41-39(56-27-31-17-10-6-11-18-31)38(35(25-46)58-43(41)53-4)55-26-30-15-8-5-9-16-30/h5-13,15-20,22-23,28,35-41,43,46H,14,21,24-27H2,1-4H3/t28-,35+,36-,37+,38+,39-,40-,41-,43-/m0/s1
SMILES: [2H]C([C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)O[Si](C)(C)C(C)(C)C)OC(=O)C
InChI: InChI=1S/C18H30N2O6Si/c1-11-9-20(17(23)19-16(11)22)15-8-13(14(25-15)10-24-12(2)21)26-27(6,7)18(3,4)5/h9,13-15H,8,10H2,1-7H3,(H,19,22,23)/t13-,14+,15+/m0/s1/i10D/t10?,13-,14+,15+
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)/C(=C/C2=CC(=C(C(=C2)OC)OC(F)F)OC)/C#N
InChI: InChI=1S/C20H24F2N2O4/c1-12-6-4-5-7-15(12)24-19(25)14(11-23)8-13-9-16(26-2)18(28-20(21)22)17(10-13)27-3/h8-10,12,15,20H,4-7H2,1-3H3,(H,24,25)/b14-8+/t12-,15-/m0/s1
SMILES: CCN1C(=O)[C@H]2[C@@H](C1=O)[C@](N[C@@H]2C3=CC=CC=C3C)(CCSC)C(=O)OC
InChI: InChI=1S/C20H26N2O4S/c1-5-22-17(23)14-15(18(22)24)20(10-11-27-4,19(25)26-3)21-16(14)13-9-7-6-8-12(13)2/h6-9,14-16,21H,5,10-11H2,1-4H3/t14-,15-,16+,20+/m0/s1
SMILES: CCCCNC(=O)[C@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)C4=NOC(=C4)C)O2
InChI: InChI=1S/C17H21N3O4/c1-3-4-7-18-15(21)13-11-5-6-17(23-11)9-20(16(22)14(13)17)12-8-10(2)24-19-12/h5-6,8,11,13-14H,3-4,7,9H2,1-2H3,(H,18,21)/t11-,13+,14+,17-/m1/s1
SMILES: C1=CC=C(C(=C1)C2=NO[C@H]3[C@H]2C(=O)N(C3=O)C4=C(C=C(C=C4)Cl)Cl)Cl
InChI: InChI=1S/C17H9Cl3N2O3/c18-8-5-6-12(11(20)7-8)22-16(23)13-14(21-25-15(13)17(22)24)9-3-1-2-4-10(9)19/h1-7,13,15H/t13-,15-/m0/s1
SMILES: CCOC(=O)C1=C(NC(=C(C1[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)C(=O)OCC)C)C
InChI: InChI=1S/C47H53NO9/c1-5-52-46(49)39-32(3)48-33(4)40(47(50)53-6-2)41(39)43-45(56-30-37-25-17-10-18-26-37)44(55-29-36-23-15-9-16-24-36)42(54-28-35-21-13-8-14-22-35)38(57-43)31-51-27-34-19-11-7-12-20-34/h7-26,38,41-45,48H,5-6,27-31H2,1-4H3/t38-,42+,43+,44+,45+/m1/s1
SMILES: CCC[C@H]1[C@H](C[C@@H](N([C@@H]1C2=CC=CC=C2)C)C3=CC=CC=C3)O
InChI: InChI=1S/C21H27NO/c1-3-10-18-20(23)15-19(16-11-6-4-7-12-16)22(2)21(18)17-13-8-5-9-14-17/h4-9,11-14,18-21,23H,3,10,15H2,1-2H3/t18-,19+,20-,21+/m0/s1
SMILES: C[C@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)OCC3=COC(=N3)C4=CC=CS4
InChI: InChI=1S/C19H21N3O5S/c1-12-5-2-3-7-19(12)17(24)22(18(25)21-19)9-15(23)26-10-13-11-27-16(20-13)14-6-4-8-28-14/h4,6,8,11-12H,2-3,5,7,9-10H2,1H3,(H,21,25)/t12-,19+/m0/s1
SMILES: CC1=C[C@@H]([C@]23[C@H](O2)[C@H]4C(=C)[C@H](C[C@@H]([C@]4(C[C@H]([C@@]1(C3(C)C)O)OCOC)C)OC(C)(C)C)OC(=O)C)O
InChI: InChI=1S/C28H44O8/c1-15-11-19(30)28-23(36-28)22-16(2)18(34-17(3)29)12-20(35-24(4,5)6)26(22,9)13-21(33-14-32-10)27(15,31)25(28,7)8/h11,18-23,30-31H,2,12-14H2,1,3-10H3/t18-,19-,20-,21+,22+,23+,26+,27-,28+/m0/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H](C=C(O1)N2C(=CC(=O)NC2=O)C=O)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C22H38N2O6Si2/c1-21(2,3)31(7,8)28-14-17-16(30-32(9,10)22(4,5)6)12-19(29-17)24-15(13-25)11-18(26)23-20(24)27/h11-13,16-17H,14H2,1-10H3,(H,23,26,27)/t16-,17+/m0/s1
SMILES: CCOC1=CC=C(C=C1)OCC(=O)OCC(=O)N[C@H]2CCC[C@H]([C@@H]2C)C
InChI: InChI=1S/C20H29NO5/c1-4-24-16-8-10-17(11-9-16)25-13-20(23)26-12-19(22)21-18-7-5-6-14(2)15(18)3/h8-11,14-15,18H,4-7,12-13H2,1-3H3,(H,21,22)/t14-,15+,18+/m1/s1
SMILES: CC1=CC=C(C=C1)[S@](=O)N2[C@@H]([C@H]2C(=O)OC)/C=C/C3=CC=CC=C3
InChI: InChI=1S/C19H19NO3S/c1-14-8-11-16(12-9-14)24(22)20-17(18(20)19(21)23-2)13-10-15-6-4-3-5-7-15/h3-13,17-18H,1-2H3/b13-10+/t17-,18+,20?,24+/m1/s1
SMILES: CCCCCCCCCC(=O)OC1=CC=C(C=C1)N2C(=O)[C@@H]3[C@@H](C2=O)C4C5=CC=CC=C5C3C6=CC=CC=C46
InChI: InChI=1S/C34H35NO4/c1-2-3-4-5-6-7-8-17-28(36)39-23-20-18-22(19-21-23)35-33(37)31-29-24-13-9-10-14-25(24)30(32(31)34(35)38)27-16-12-11-15-26(27)29/h9-16,18-21,29-32H,2-8,17H2,1H3/t29?,30?,31-,32-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N)OC[C@H]3[C@@H](C[C@H](O3)N4C=C(C(=O)NC4=O)C)N=[N+]=[N-])N=[N+]=[N-]
InChI: InChI=1S/C20H26N11O9P/c1-9-5-30(19(34)24-17(9)32)15-3-11(26-28-21)13(39-15)7-37-41(23,36)38-8-14-12(27-29-22)4-16(40-14)31-6-10(2)18(33)25-20(31)35/h5-6,11-16H,3-4,7-8H2,1-2H3,(H2,23,36)(H,24,32,34)(H,25,33,35)/t11-,12+,13+,14-,15+,16-,41?
SMILES: CC(=C)[C@H](C(=O)OC(C1=CC=CC=C1)C2=CC=CC=C2)N3[C@H]4[C@@H](C3=O)N=C(S4)CC5=CC=CC=C5
InChI: InChI=1S/C29H26N2O3S/c1-19(2)25(29(33)34-26(21-14-8-4-9-15-21)22-16-10-5-11-17-22)31-27(32)24-28(31)35-23(30-24)18-20-12-6-3-7-13-20/h3-17,24-26,28H,1,18H2,2H3/t24-,25-,28-/m1/s1
SMILES: C[C@H]1[C@H]2C[C@H]2C[C@@]3([C@@H](O3)C[C@@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C4=CSC(=N4)CO)/C)C(F)(F)F
InChI: InChI=1S/C28H38F3NO7S/c1-13(6-17-12-40-22(11-33)32-17)19-8-21-27(39-21,28(29,30)31)10-16-7-18(16)14(2)24(36)15(3)25(37)26(4,5)20(34)9-23(35)38-19/h6,12,14-16,18-21,24,33-34,36H,7-11H2,1-5H3/b13-6+/t14-,15+,16-,18+,19+,20-,21-,24-,27+/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)C[NH+](C)CC2=CC=C(C=C2)OC(F)F
InChI: InChI=1S/C18H26F2N2O2/c1-13-5-3-4-6-16(13)21-17(23)12-22(2)11-14-7-9-15(10-8-14)24-18(19)20/h7-10,13,16,18H,3-6,11-12H2,1-2H3,(H,21,23)/p+1/t13-,16+/m1/s1
SMILES: CCOC(=O)[C@@H]1CN(CC[C@@H]1OC(=O)C2=CC(=C(C=C2)OC)OC)C
InChI: InChI=1S/C18H25NO6/c1-5-24-18(21)13-11-19(2)9-8-14(13)25-17(20)12-6-7-15(22-3)16(10-12)23-4/h6-7,10,13-14H,5,8-9,11H2,1-4H3/t13-,14+/m1/s1
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@@H]([C@H]1OP(=S)(O)O)O)OP(=S)(O)O)OP(=S)(O)O)O)O
InChI: InChI=1S/C6H15O12P3S3/c7-1-2(8)5(17-20(12,13)23)6(18-21(14,15)24)3(9)4(1)16-19(10,11)22/h1-9H,(H2,10,11,22)(H2,12,13,23)(H2,14,15,24)/t1-,2-,3+,4-,5+,6+/m0/s1
SMILES: CCOP(=O)(CN1C(=O)C(=CN(C1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-])C)OCC
InChI: InChI=1S/C15H24N5O7P/c1-4-25-28(24,26-5-2)9-20-14(22)10(3)7-19(15(20)23)13-6-11(17-18-16)12(8-21)27-13/h7,11-13,21H,4-6,8-9H2,1-3H3/t11-,12+,13+/m0/s1
SMILES: C\1CN(C(=O)/C1=C/C2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OCC(=O)O)/C4=CSC(=N4)N)SC2)C(=O)O)CCF
InChI: InChI=1S/C21H21FN6O8S2/c22-2-4-27-3-1-9(17(27)32)5-10-7-37-19-14(18(33)28(19)15(10)20(34)35)25-16(31)13(26-36-6-12(29)30)11-8-38-21(23)24-11/h5,8,14,19H,1-4,6-7H2,(H2,23,24)(H,25,31)(H,29,30)(H,34,35)/b9-5+,26-13-/t14-,19-/m1/s1
SMILES: CN(C(=O)[C@H]1C2C(=O)O[C@H]([C@H](N2[C@H]([C@@]13C4=C(C=CC(=C4)C#CCNC(=O)N)NC3=O)C5=CC=C(C=C5)OCCO)C6=CC=CC=C6)C7=CC=CC=C7)OC
InChI: InChI=1S/C41H39N5O8/c1-45(52-2)37(48)32-34-38(49)54-35(27-13-7-4-8-14-27)33(26-11-5-3-6-12-26)46(34)36(28-16-18-29(19-17-28)53-23-22-47)41(32)30-24-25(10-9-21-43-40(42)51)15-20-31(30)44-39(41)50/h3-8,11-20,24,32-36,47H,21-23H2,1-2H3,(H,44,50)(H3,42,43,51)/t32-,33-,34?,35+,36+,41-/m1/s1
SMILES: CCOC(=O)N(CC1=CC=CC2=CC=CC=C21)[C@H]3CC(=NOCC4=CC=C(C=C4)[N+](=O)[O-])C5=C[C@@H]([C@H]([C@H]6[C@@H]5[C@@]3(OC7=C6C=C(C=C7)OCC8=CC=CC=C8F)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C55H60FN3O10/c1-3-30-67-55-51(58(54(62)65-4-2)34-40-18-13-17-38-14-5-7-19-44(38)40)33-49(57-68-35-37-22-24-42(25-23-37)59(63)64)46-31-39(15-9-11-28-60)45(20-10-12-29-61)52(53(46)55)47-32-43(26-27-50(47)69-55)66-36-41-16-6-8-21-48(41)56/h3,5-8,13-14,16-19,21-27,31-32,39,45,51-53,60-61H,1,4,9-12,15,20,28-30,33-36H2,2H3/t39-,45+,51-,52+,53+,55+/m0/s1
SMILES: CC1=CC=C(C=C1)CNC(=O)CN2[C@@H]3[C@H](C(=O)N(C3=O)C4=CC(=C(C=C4)F)F)N=N2
InChI: InChI=1S/C20H17F2N5O3/c1-11-2-4-12(5-3-11)9-23-16(28)10-26-18-17(24-25-26)19(29)27(20(18)30)13-6-7-14(21)15(22)8-13/h2-8,17-18H,9-10H2,1H3,(H,23,28)/t17-,18-/m1/s1
SMILES: C[C@@H]1C[C@H]([C@@H]2[C@@H]3[C@H]1[C@]2(C[C@@H]([C@H](C3(C)C)OC(=O)C)OC(=O)C)C)OC(=O)C
InChI: InChI=1S/C21H32O6/c1-10-8-14(25-11(2)22)17-18-16(10)21(17,7)9-15(26-12(3)23)19(20(18,5)6)27-13(4)24/h10,14-19H,8-9H2,1-7H3/t10-,14-,15+,16+,17-,18+,19-,21-/m1/s1
SMILES: C1C[C@]2(C=CC1=O)[C@H](OC(=O)N2C(=O)OCC3=CC=CC=C3)CCI
InChI: InChI=1S/C18H18INO5/c19-11-8-15-18(9-6-14(21)7-10-18)20(17(23)25-15)16(22)24-12-13-4-2-1-3-5-13/h1-6,9,15H,7-8,10-12H2/t15-,18-/m1/s1
SMILES: C/C/1=C\C[C@@H](/C(=C/[C@@H]([C@@H]2C[C@@H](C(=C(C2(C)C)[C@H](C1=O)OC(=O)C)C)O)OC(=O)C)/CO)O
InChI: InChI=1S/C24H34O8/c1-12-7-8-18(28)16(11-25)9-20(31-14(3)26)17-10-19(29)13(2)21(24(17,5)6)23(22(12)30)32-15(4)27/h7,9,17-20,23,25,28-29H,8,10-11H2,1-6H3/b12-7+,16-9+/t17-,18-,19-,20-,23+/m0/s1
SMILES: COC1=CC(=C(C=C1)O)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3CC5=C2C(=O)C=C(C5=O)Br)C(=O)N(C4=O)CCCCCC(=O)O
InChI: InChI=1S/C29H28BrNO8/c1-39-14-6-9-21(32)18(11-14)24-15-7-8-16-25(17(15)12-19-26(24)22(33)13-20(30)27(19)36)29(38)31(28(16)37)10-4-2-3-5-23(34)35/h6-7,9,11,13,16-17,24-25,32H,2-5,8,10,12H2,1H3,(H,34,35)/t16-,17+,24+,25-/m0/s1
SMILES: C[C@]12C[C@@H]([C@@H]3[C@H]([C@H]1CC[C@@]2(C(=O)[O-])O)CCC4=CC(=O)C=C[C@]34C)O
InChI: InChI=1S/C20H26O5/c1-18-7-5-12(21)9-11(18)3-4-13-14-6-8-20(25,17(23)24)19(14,2)10-15(22)16(13)18/h5,7,9,13-16,22,25H,3-4,6,8,10H2,1-2H3,(H,23,24)/p-1/t13-,14+,15-,16-,18-,19-,20-/m0/s1
SMILES: C[C@H]1[C@H](O[C@H](N1S(=O)(=O)C2=CC=C(C=C2)C)[C@H]([C@@H](C(=O)OC)N)O)C3=CC=CC=C3
InChI: InChI=1S/C21H26N2O6S/c1-13-9-11-16(12-10-13)30(26,27)23-14(2)19(15-7-5-4-6-8-15)29-20(23)18(24)17(22)21(25)28-3/h4-12,14,17-20,24H,22H2,1-3H3/t14-,17-,18-,19-,20-/m0/s1
SMILES: CC1=NN=C(N1C2CC2)SCC(=O)N[C@@H]3CS(=O)(=O)C[C@H]3Cl
InChI: InChI=1S/C12H17ClN4O3S2/c1-7-15-16-12(17(7)8-2-3-8)21-4-11(18)14-10-6-22(19,20)5-9(10)13/h8-10H,2-6H2,1H3,(H,14,18)/t9-,10-/m1/s1
SMILES: C[C@@H]1[C@H]2CN(CC[C@@H]2CC3=C1C4=C(N3)C=CC(=C4)C(F)(F)F)CCCNS(=O)(=O)C
InChI: InChI=1S/C21H28F3N3O2S/c1-13-17-12-27(8-3-7-25-30(2,28)29)9-6-14(17)10-19-20(13)16-11-15(21(22,23)24)4-5-18(16)26-19/h4-5,11,13-14,17,25-26H,3,6-10,12H2,1-2H3/t13-,14-,17-/m1/s1
SMILES: CC1=C(C2=C([C@@H](N3[C@@H](C2)[C@H]4C5=C(C[C@@H]([C@@H]3C#N)N4C)C(=C(C(=C5O)OC)C)OC)CNC(=O)C6=CC(=O)C7=C(N6)C=C(C=C7)Cl)C(=C1OC)O)OC
InChI: InChI=1S/C38H40ClN5O8/c1-16-34(49-4)20-12-25-31-30-21(35(50-5)17(2)37(52-7)33(30)47)11-24(43(31)3)26(14-40)44(25)27(29(20)32(46)36(16)51-6)15-41-38(48)23-13-28(45)19-9-8-18(39)10-22(19)42-23/h8-10,13,24-27,31,46-47H,11-12,15H2,1-7H3,(H,41,48)(H,42,45)/t24-,25-,26-,27-,31-/m0/s1
SMILES: C1=CC=C(C=C1)COC[C@]2([C@H]([C@@H]([C@H]([C@@H]2OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)N)O
InChI: InChI=1S/C34H37NO5/c35-32-30(38-22-27-15-7-2-8-16-27)31(39-23-28-17-9-3-10-18-28)33(40-24-29-19-11-4-12-20-29)34(32,36)25-37-21-26-13-5-1-6-14-26/h1-20,30-33,36H,21-25,35H2/t30-,31-,32+,33+,34-/m1/s1
SMILES: CC1=C(C(=O)OC2=C3[C@H]([C@H](C(OC3=CC(=C12)OC)(C)C)OC(=O)C45CCC(C4(C)C)(C(=O)O5)C)OC(=O)C67CCC(C6(C)C)(C(=O)O7)C)Cl
InChI: InChI=1S/C36H41ClO12/c1-16-19-17(43-10)15-18-20(22(19)44-25(38)21(16)37)23(45-28(41)35-13-11-33(8,26(39)48-35)31(35,4)5)24(30(2,3)47-18)46-29(42)36-14-12-34(9,27(40)49-36)32(36,6)7/h15,23-24H,11-14H2,1-10H3/t23-,24-,33?,34?,35?,36?/m1/s1
SMILES: C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(N)O[C@H]3C[C@@H](O[C@@H]3CO)N4C=NC5=C(N=CN=C54)N)O
InChI: InChI=1S/C19H26N9O8P/c20-13-1-2-27(19(31)26-13)14-3-9(30)12(35-14)6-33-37(22,32)36-10-4-15(34-11(10)5-29)28-8-25-16-17(21)23-7-24-18(16)28/h1-2,7-12,14-15,29-30H,3-6H2,(H2,22,32)(H2,20,26,31)(H2,21,23,24)/t9-,10-,11+,12+,14+,15+,37?/m0/s1
SMILES: C1=CC=C2C(=C1)C3[C@H]4[C@@H](C2(C5=CC=CC=C35)CO)C(=O)N(C4=O)C6=CC(=CC=C6)[N+](=O)[O-]
InChI: InChI=1S/C25H18N2O5/c28-13-25-18-10-3-1-8-16(18)20(17-9-2-4-11-19(17)25)21-22(25)24(30)26(23(21)29)14-6-5-7-15(12-14)27(31)32/h1-12,20-22,28H,13H2/t20?,21-,22+,25?/m0/s1
SMILES: CC(=O)O[C@@H]1[C@H](O[C@]2([C@@H]1OC(C2)OC(=O)C)C3=CC=C(C=C3)Br)CO[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C(C)(C)C
InChI: InChI=1S/C33H37BrO7Si/c1-22(35)38-29-20-33(24-16-18-25(34)19-17-24)31(40-29)30(39-23(2)36)28(41-33)21-37-42(32(3,4)5,26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-19,28-31H,20-21H2,1-5H3/t28-,29?,30-,31-,33+/m1/s1
SMILES: COC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
InChI: InChI=1S/C22H24O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,14,17,19-25,27-29H,7-8H2,1H3/t14?,17-,19-,20+,21-,22-/m1/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@@H]2[C@@H](C2(C)C)C=C(C)C)C(C)C
InChI: InChI=1S/C20H34O2/c1-12(2)10-16-18(20(16,6)7)19(21)22-17-11-14(5)8-9-15(17)13(3)4/h10,13-18H,8-9,11H2,1-7H3/t14-,15+,16+,17-,18+/m1/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(C8=CC=CC=C78)O)C(=O)N(C5=O)C9=CC(=C(C=C9)C(=O)O)O
InChI: InChI=1S/C44H35N3O8/c1-23-11-13-25(14-12-23)45-47-40(51)34-22-33-30(17-18-32-37(33)41(52)46(39(32)50)26-15-16-31(42(53)54)36(49)21-26)38(44(34,43(47)55)24-7-3-2-4-8-24)29-19-20-35(48)28-10-6-5-9-27(28)29/h2-17,19-21,32-34,37-38,45,48-49H,18,22H2,1H3,(H,53,54)/t32-,33+,34-,37-,38-,44+/m0/s1
SMILES: CC1(OC[C@@H](O1)[C@@H]2[C@@H]([C@@H](C(=O)O2)OC(=O)C(F)(F)F)O)C
InChI: InChI=1S/C11H13F3O7/c1-10(2)18-3-4(21-10)6-5(15)7(8(16)19-6)20-9(17)11(12,13)14/h4-7,15H,3H2,1-2H3/t4-,5+,6-,7+/m1/s1
SMILES: C[C@H]1C[C@H](C([C@H](O1)O[C@@H]2[C@H](/C=C(/C(=O)O[C@@H]([C@@]3([C@H]4[C@H](C(=NCCN4C(=O)O3)[C@@H](C[C@]2(C)OC/C=C/C5=CC6=CC=CC=C6N=C5)C)C)C)CO)\C)C)O)N(C)C
InChI: InChI=1S/C43H60N4O9/c1-25-19-26(2)39(50)54-34(24-48)43(7)37-29(5)35(44-16-17-47(37)41(51)56-43)27(3)22-42(6,38(25)55-40-36(49)33(46(8)9)20-28(4)53-40)52-18-12-13-30-21-31-14-10-11-15-32(31)45-23-30/h10-15,19,21,23,25,27-29,33-34,36-38,40,48-49H,16-18,20,22,24H2,1-9H3/b13-12+,26-19+/t25-,27+,28-,29-,33+,34+,36?,37+,38+,40+,42-,43+/m0/s1
SMILES: CC(C)N1C(=O)[C@H]2[C@H](C1=O)C3(C4=CC=CC=C4C2C5=CC=CC=C53)C(OC)OC
InChI: InChI=1S/C24H25NO4/c1-13(2)25-21(26)19-18-14-9-5-7-11-16(14)24(20(19)22(25)27,23(28-3)29-4)17-12-8-6-10-15(17)18/h5-13,18-20,23H,1-4H3/t18?,19-,20-,24?/m1/s1
SMILES: CC(C)[Si]1(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)ON4C(=O)C5=CC=CC=C5C4=O)O[Si](O1)(C(C)C)C(C)C)C(C)C
InChI: InChI=1S/C29H41N3O9Si2/c1-16(2)42(17(3)4)37-15-22-24(40-43(41-42,18(5)6)19(7)8)25(28(38-22)31-14-13-23(33)30-29(31)36)39-32-26(34)20-11-9-10-12-21(20)27(32)35/h9-14,16-19,22,24-25,28H,15H2,1-8H3,(H,30,33,36)/t22-,24-,25-,28-/m1/s1
SMILES: CCCC[C@H]1[C@@H]2[C@@H](C(=O)N(C2=O)C3=CC=CC(=C3)C)ON1C4=CC=CC=C4
InChI: InChI=1S/C22H24N2O3/c1-3-4-13-18-19-20(27-24(18)16-10-6-5-7-11-16)22(26)23(21(19)25)17-12-8-9-15(2)14-17/h5-12,14,18-20H,3-4,13H2,1-2H3/t18-,19+,20-/m0/s1
SMILES: CC(C)(C)OC(=O)N1[C@@H](C[C@@]2([C@H]1N(C3=C2C=CC=C3Cl)C)O)C(=O)OC
InChI: InChI=1S/C18H23ClN2O5/c1-17(2,3)26-16(23)21-12(14(22)25-5)9-18(24)10-7-6-8-11(19)13(10)20(4)15(18)21/h6-8,12,15,24H,9H2,1-5H3/t12-,15-,18+/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)[C@@H](C)OC(=O)/C=C/C2=CC=C(C=C2)[N+](=O)[O-]
InChI: InChI=1S/C19H24N2O5/c1-13-5-3-4-6-17(13)20-19(23)14(2)26-18(22)12-9-15-7-10-16(11-8-15)21(24)25/h7-14,17H,3-6H2,1-2H3,(H,20,23)/b12-9+/t13-,14+,17+/m0/s1
SMILES: CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OC[C@@H]3[C@H]([C@@H](C=C(O3)C=O)O[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C(C)(C)C)O[Si](C6=CC=CC=C6)(C7=CC=CC=C7)C(C)(C)C
InChI: InChI=1S/C55H64O5Si3/c1-53(2,3)61(44-28-16-10-17-29-44,45-30-18-11-19-31-45)57-42-51-52(60-63(55(7,8)9,48-36-24-14-25-37-48)49-38-26-15-27-39-49)50(40-43(41-56)58-51)59-62(54(4,5)6,46-32-20-12-21-33-46)47-34-22-13-23-35-47/h10-41,50-52H,42H2,1-9H3/t50-,51-,52+/m1/s1
SMILES: C1CC[C@@H]2[C@H](C1)CCCN2C(=S)NC3=C(C=CC(=C3)[N+](=O)[O-])Cl
InChI: InChI=1S/C16H20ClN3O2S/c17-13-8-7-12(20(21)22)10-14(13)18-16(23)19-9-3-5-11-4-1-2-6-15(11)19/h7-8,10-11,15H,1-6,9H2,(H,18,23)/t11-,15-/m1/s1
SMILES: C[C@@H]1CCC2[C@H]([C@@](O[C@H]3[C@@]24[C@H]1CC[C@@](O3)(OO4)C)(C(F)(F)F)OC(=O)CCC(=O)O)C
InChI: InChI=1S/C20H27F3O8/c1-10-4-5-13-11(2)19(20(21,22)23,27-15(26)7-6-14(24)25)29-16-18(13)12(10)8-9-17(3,28-16)30-31-18/h10-13,16H,4-9H2,1-3H3,(H,24,25)/t10-,11-,12+,13?,16+,17+,18-,19-/m1/s1
SMILES: COC(=O)/C=C/CC[C@H]1[C@@H]([C@H]2[C@H]3[C@@H](O1)[C@@H]4[C@@H](O3)C[C@@](O4)(O2)CC[C@H]5C[C@@H]([C@@H](O5)CO)OCC6=CC=CC=C6)O
InChI: InChI=1S/C29H38O10/c1-33-23(31)10-6-5-9-19-24(32)26-28-27(36-19)25-21(37-28)14-29(38-25,39-26)12-11-18-13-20(22(15-30)35-18)34-16-17-7-3-2-4-8-17/h2-4,6-8,10,18-22,24-28,30,32H,5,9,11-16H2,1H3/b10-6+/t18-,19-,20-,21-,22-,24-,25-,26-,27-,28-,29-/m0/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)C4=CC=CC=C4CNC(=O)[C@@H](CC5=CC=CC=C5)NS(=O)(=O)C6=CC=C(C=C6)C)CN7[C@@H]8CCCC[C@@H]8CC[C@@H]7C(=O)NC(C)(C)C
InChI: InChI=1S/C56H68N4O7S/c1-37-19-30-46(31-20-37)68(64,65)59-48(33-39-13-7-6-8-14-39)53(62)57-34-45-16-9-11-17-47(45)41-25-27-44(28-26-41)55-66-51(38(2)52(67-55)43-23-21-40(36-61)22-24-43)35-60-49-18-12-10-15-42(49)29-32-50(60)54(63)58-56(3,4)5/h6-9,11,13-14,16-17,19-28,30-31,38,42,48-52,55,59,61H,10,12,15,18,29,32-36H2,1-5H3,(H,57,62)(H,58,63)/t38-,42-,48-,49-,50-,51+,52+,55+/m1/s1
SMILES: CC(=O)C1=C(C2=C(C=CC=C2OC)C3=C1[C@@H]4[C@H](O3)CC(=O)O4)O
InChI: InChI=1S/C17H14O6/c1-7(18)12-14-16(22-10-6-11(19)23-17(10)14)8-4-3-5-9(21-2)13(8)15(12)20/h3-5,10,17,20H,6H2,1-2H3/t10-,17+/m1/s1
SMILES: CCN(C1=CC=C(C=C1)NC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)C(C)C
InChI: InChI=1S/C22H29N3O3/c1-4-24(15(2)3)17-11-9-16(10-12-17)23-20(26)13-14-25-21(27)18-7-5-6-8-19(18)22(25)28/h5-6,9-12,15,18-19H,4,7-8,13-14H2,1-3H3,(H,23,26)/t18-,19-/m0/s1
SMILES: CC(=O)O[C@H]1[C@@H]([C@H](C2=C([C@H]1NC3=NC4=C(C(=N3)OCC=C)N=CN4[C@H]5C[C@@H]([C@H](O5)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C6=C7C(=C2)C=CC8=C7C(=CC=C8)C=C6)OC(=O)C)OC(=O)C
InChI: InChI=1S/C51H65N5O10Si2/c1-15-23-60-48-43-47(56(27-52-43)38-25-36(66-68(13,14)51(8,9)10)37(65-38)26-61-67(11,12)50(5,6)7)54-49(55-48)53-42-41-34-22-21-32-18-16-17-31-19-20-33(40(34)39(31)32)24-35(41)44(62-28(2)57)46(64-30(4)59)45(42)63-29(3)58/h15-22,24,27,36-38,42,44-46H,1,23,25-26H2,2-14H3,(H,53,54,55)/t36-,37+,38+,42+,44-,45+,46+/m0/s1
SMILES: CCOC(=O)[C@]12[C@@H]3CC[C@H]([C@H]1OC(CC2=O)(C)C)C(=C3)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C22H36O5Si/c1-9-25-19(24)22-14-10-11-15(18(22)26-21(5,6)13-17(22)23)16(12-14)27-28(7,8)20(2,3)4/h12,14-15,18H,9-11,13H2,1-8H3/t14-,15+,18-,22+/m1/s1
SMILES: CC[C@@H]1[C@H]([C@H](COC/C(=C\C[C@H](OC(=O)C[C@@H](C(C1=O)(C)C)O)/C(=C/C2=CC=CC=N2)/Cl)/Cl)C)O
InChI: InChI=1S/C26H35Cl2NO6/c1-5-19-24(32)16(2)14-34-15-17(27)9-10-21(20(28)12-18-8-6-7-11-29-18)35-23(31)13-22(30)26(3,4)25(19)33/h6-9,11-12,16,19,21-22,24,30,32H,5,10,13-15H2,1-4H3/b17-9+,20-12-/t16-,19+,21-,22-,24-/m0/s1
SMILES: CC(C)(C)C1=CC2=C3C(=CNC3=C1)C[C@@H]4[C@@H]2C[C@H](CN4C)CNC(=O)C5=CC=CC=C5
InChI: InChI=1S/C27H33N3O/c1-27(2,3)20-12-22-21-10-17(14-29-26(31)18-8-6-5-7-9-18)16-30(4)24(21)11-19-15-28-23(13-20)25(19)22/h5-9,12-13,15,17,21,24,28H,10-11,14,16H2,1-4H3,(H,29,31)/t17-,21+,24+/m0/s1
SMILES: C1[C@@H]2C[C@@H]([C@@H]1C=C2)/C=N\NC3=C(C=NC=C3Cl)Cl
InChI: InChI=1S/C13H13Cl2N3/c14-11-6-16-7-12(15)13(11)18-17-5-10-4-8-1-2-9(10)3-8/h1-2,5-10H,3-4H2,(H,16,18)/b17-5-/t8-,9-,10-/m1/s1
SMILES: CCOC1=CC=CC(=C1O)[C@H]2C3=CCN4C(=O)N(C(=O)N4[C@@H]3C[C@@]5([C@]2(C(=O)C(=C(C5=O)Cl)Cl)Cl)Cl)C
InChI: InChI=1S/C23H19Cl4N3O6/c1-3-36-13-6-4-5-11(17(13)31)14-10-7-8-29-20(34)28(2)21(35)30(29)12(10)9-22(26)18(32)15(24)16(25)19(33)23(14,22)27/h4-7,12,14,31H,3,8-9H2,1-2H3/t12-,14-,22-,23+/m1/s1
SMILES: C1[C@H]([C@H]([C@@H]([C@H](N1C(=O)OCC2=CC=CC=C2)CO)O)O)O
InChI: InChI=1S/C14H19NO6/c16-7-10-12(18)13(19)11(17)6-15(10)14(20)21-8-9-4-2-1-3-5-9/h1-5,10-13,16-19H,6-8H2/t10-,11-,12-,13-/m1/s1
SMILES: C\1C/C=C\CC[C@H]2[C@H](CC/C=C1)OC(O2)C#CC3=CC=CC=C3
InChI: InChI=1S/C21H24O2/c1-2-4-6-11-15-20-19(14-10-5-3-1)22-21(23-20)17-16-18-12-8-7-9-13-18/h3-9,12-13,19-21H,1-2,10-11,14-15H2/b5-3-,6-4+/t19-,20-,21?/m0/s1
SMILES: CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)OC)CO
InChI: InChI=1S/C24H39NO7/c1-5-25-10-21(11-26)7-6-15(31-3)23-13-8-12-14(30-2)9-22(28,16(13)17(12)27)24(29,20(23)25)19(32-4)18(21)23/h12-20,26-29H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18-,19+,20?,21+,22-,23+,24-/m1/s1
SMILES: C[C@]1([C@@](O[C@H]2[C@H](O1)[C@H](O[C@@H]([C@H]2OCC3=CC=CC=C3)SC4=CC=CC=C4OC)CC=O)(C)OC)OC
InChI: InChI=1S/C27H34O8S/c1-26(30-4)27(2,31-5)35-23-22(34-26)20(15-16-28)33-25(36-21-14-10-9-13-19(21)29-3)24(23)32-17-18-11-7-6-8-12-18/h6-14,16,20,22-25H,15,17H2,1-5H3/t20-,22-,23+,24+,25-,26+,27+/m1/s1
SMILES: C[C@@]12CCC(=O)C[C@@H]1CC[C@H]3C2=CC[C@]45[C@@H]3CC[C@H]4[C@](OC5)(C)O
InChI: InChI=1S/C21H30O3/c1-19-9-7-14(22)11-13(19)3-4-15-16(19)8-10-21-12-24-20(2,23)18(21)6-5-17(15)21/h8,13,15,17-18,23H,3-7,9-12H2,1-2H3/t13-,15-,17+,18-,19+,20+,21-/m0/s1
SMILES: CN1C[C@H]2C[C@@H](CC[C@]2(C1)C3=CC(=C(C=C3)OC)OC)NC(=O)NC4=CC(=C(C=C4)F)C(F)(F)F
InChI: InChI=1S/C25H29F4N3O3/c1-32-13-16-10-18(31-23(33)30-17-5-6-20(26)19(12-17)25(27,28)29)8-9-24(16,14-32)15-4-7-21(34-2)22(11-15)35-3/h4-7,11-12,16,18H,8-10,13-14H2,1-3H3,(H2,30,31,33)/t16-,18-,24+/m1/s1
SMILES: C1=CC=C(C=C1)C(=O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H]([C@@H]2OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)O)O
InChI: InChI=1S/C34H28O10/c35-25-26(36)28(42-32(38)22-15-7-2-8-16-22)30(44-34(40)24-19-11-4-12-20-24)29(43-33(39)23-17-9-3-10-18-23)27(25)41-31(37)21-13-5-1-6-14-21/h1-20,25-30,35-36H/t25-,26-,27-,28+,29-,30-/m1/s1
SMILES: COC1=C(C=C(C=C1)CCN2C[C@@]34C=C[C@@H](O3)[C@@H]([C@H]4C2=O)C(=O)[O-])OC
InChI: InChI=1S/C19H21NO6/c1-24-12-4-3-11(9-14(12)25-2)6-8-20-10-19-7-5-13(26-19)15(18(22)23)16(19)17(20)21/h3-5,7,9,13,15-16H,6,8,10H2,1-2H3,(H,22,23)/p-1/t13-,15+,16+,19-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2[C@@H]3[C@H](C(=O)O2)OC(O3)(C)C
InChI: InChI=1S/C15H18O7S/c1-9-4-6-10(7-5-9)23(17,18)19-8-11-12-13(14(16)20-11)22-15(2,3)21-12/h4-7,11-13H,8H2,1-3H3/t11-,12-,13-/m1/s1
SMILES: CN1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC(=O)CC56CC7CC(C5)CC(C7)C6)O
InChI: InChI=1S/C28H35NO4/c1-29-7-6-28-5-4-21(30)11-23(28)33-26-22(3-2-20(16-29)25(26)28)32-24(31)15-27-12-17-8-18(13-27)10-19(9-17)14-27/h2-5,17-19,21,23,30H,6-16H2,1H3/t17?,18?,19?,21-,23-,27?,28-/m0/s1
SMILES: C[C@@H](C(=O)NC1=C(C(=C(C=C1)F)F)F)N2CC[C@@H]3CCCC[C@@H]3C2
InChI: InChI=1S/C18H23F3N2O/c1-11(23-9-8-12-4-2-3-5-13(12)10-23)18(24)22-15-7-6-14(19)16(20)17(15)21/h6-7,11-13H,2-5,8-10H2,1H3,(H,22,24)/t11-,12-,13+/m0/s1
SMILES: CCCN1[C@@H]2[C@H]([C@@H](C3=C1C=CC=N3)C4CC(=O)N(C4=O)C5=CC=CC=C5)C(=O)N(C2=O)C6=CC=CC=C6
InChI: InChI=1S/C29H26N4O4/c1-2-16-31-21-14-9-15-30-25(21)23(20-17-22(34)32(27(20)35)18-10-5-3-6-11-18)24-26(31)29(37)33(28(24)36)19-12-7-4-8-13-19/h3-15,20,23-24,26H,2,16-17H2,1H3/t20?,23-,24-,26+/m0/s1
SMILES: CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COCSC)O[C@H]2[C@@H]([C@H]([C@@H]3[C@H](O2)CO[C@@H](O3)C4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8
InChI: InChI=1S/C50H56O11S/c1-51-49-46(55-30-37-22-12-5-13-23-37)44(53-28-35-18-8-3-9-19-35)42(40(58-49)32-52-34-62-2)61-50-47(56-31-38-24-14-6-15-25-38)45(54-29-36-20-10-4-11-21-36)43-41(59-50)33-57-48(60-43)39-26-16-7-17-27-39/h3-27,40-50H,28-34H2,1-2H3/t40-,41-,42-,43+,44+,45+,46-,47-,48+,49-,50+/m1/s1