EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@]12C=C[C@](O1)([C@@H]3[C@H]2[C@@]4(C(=C([C@]3(C4(Cl)Cl)Cl)Cl)Cl)Cl)C
InChI: InChI=1S/C13H10Cl6O/c1-9-3-4-10(2,20-9)6-5(9)11(16)7(14)8(15)12(6,17)13(11,18)19/h3-6H,1-2H3/t5-,6+,9-,10+,11+,12-
SMILES: CC(C)(C)[Si]1(OC[C@@H]2[C@@H](O1)[C@H]3[C@@H]([C@@H](O2)OCCCC=C)NC(=O)O3)C(C)(C)C
InChI: InChI=1S/C20H35NO6Si/c1-8-9-10-11-23-17-14-16(26-18(22)21-14)15-13(25-17)12-24-28(27-15,19(2,3)4)20(5,6)7/h8,13-17H,1,9-12H2,2-7H3,(H,21,22)/t13-,14+,15-,16-,17-/m1/s1
SMILES: C1[C@H]([C@H]([C@@H]([C@H](O1)NC2=CC(=CC=C2)[N+](=O)[O-])O)O)O
InChI: InChI=1S/C11H14N2O6/c14-8-5-19-11(10(16)9(8)15)12-6-2-1-3-7(4-6)13(17)18/h1-4,8-12,14-16H,5H2/t8-,9-,10+,11+/m1/s1
SMILES: C[C@H]1CC[C@H]([C@@H](C1)O[P@@](=O)(C2=CC=CC=C2)[C@@H](C3=CC=CC=C3)O)C(C)C
InChI: InChI=1S/C23H31O3P/c1-17(2)21-15-14-18(3)16-22(21)26-27(25,20-12-8-5-9-13-20)23(24)19-10-6-4-7-11-19/h4-13,17-18,21-24H,14-16H2,1-3H3/t18-,21-,22+,23-,27-/m0/s1
SMILES: COC(=O)[C@H]1[C@H]2[C@@H]([C@@H]3[NH+]1C=CC4=CC=CC=C34)C(=O)N(C2=O)C5=CC=CC(=C5)C(F)(F)F
InChI: InChI=1S/C23H17F3N2O4/c1-32-22(31)19-17-16(18-15-8-3-2-5-12(15)9-10-27(18)19)20(29)28(21(17)30)14-7-4-6-13(11-14)23(24,25)26/h2-11,16-19H,1H3/p+1/t16-,17+,18+,19+/m0/s1
SMILES: CC1=CC[C@@H]([C@@H]2[C@H]1[C@@H]3CC/C=C\C[C@@H]([C@H]2O3)O[Si](C4=CC=CC=C4)(C5=CC=CC=C5)C(C)(C)C)C(=O)C
InChI: InChI=1S/C33H42O3Si/c1-23-21-22-27(24(2)34)31-30(23)28-19-13-8-14-20-29(32(31)35-28)36-37(33(3,4)5,25-15-9-6-10-16-25)26-17-11-7-12-18-26/h6-12,14-18,21,27-32H,13,19-20,22H2,1-5H3/b14-8-/t27-,28+,29+,30-,31-,32-/m1/s1
SMILES: CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)OC(=O)NC2=CC=C(C=C2)C#N)OC(=O)OCC=C)OC(=O)OCC=C
InChI: InChI=1S/C23H26N2O11/c1-4-10-31-22(28)35-18-17(34-21(27)25-15-8-6-14(12-24)7-9-15)16(13-26)33-20(30-3)19(18)36-23(29)32-11-5-2/h4-9,16-20,26H,1-2,10-11,13H2,3H3,(H,25,27)/t16-,17-,18+,19+,20+/m1/s1
SMILES: C=CCOC(=O)C(=O)N1[C@@H]([C@@H](C1=O)CC(=O)CCC2=CC=CC=C2)SC(=O)COC3=CC=CC=C3
InChI: InChI=1S/C26H25NO7S/c1-2-15-33-26(32)24(31)27-23(30)21(16-19(28)14-13-18-9-5-3-6-10-18)25(27)35-22(29)17-34-20-11-7-4-8-12-20/h2-12,21,25H,1,13-17H2/t21-,25-/m1/s1
SMILES: C[C@@]12[C@@H](O1)[C@@H]3[C@]4(C2[C@@H](OCC4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(O3)(C)C
InChI: InChI=1S/C18H28O10/c1-16(2)26-13-12-17(3,27-12)11-15(23-5-4-18(11,13)28-16)25-14-10(22)9(21)8(20)7(6-19)24-14/h7-15,19-22H,4-6H2,1-3H3/t7-,8-,9+,10-,11?,12+,13-,14+,15+,17-,18+/m1/s1
SMILES: C[C@@H]1[C@@H](C2=CC3=C(C=C2O[C@H]1O)OCO3)C4=CC(=C(C(=C4)OC)O)OC
InChI: InChI=1S/C19H20O7/c1-9-17(10-4-15(22-2)18(20)16(5-10)23-3)11-6-13-14(25-8-24-13)7-12(11)26-19(9)21/h4-7,9,17,19-21H,8H2,1-3H3/t9-,17-,19-/m1/s1
SMILES: CCO[C@@H]1C=C[C@@H]([C@H](O1)C/C=C/CSC2=CC=CC=C2)O[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C
InChI: InChI=1S/C33H40O3SSi/c1-5-34-32-25-24-31(30(35-32)23-15-16-26-37-27-17-9-6-10-18-27)36-38(33(2,3)4,28-19-11-7-12-20-28)29-21-13-8-14-22-29/h6-22,24-25,30-32H,5,23,26H2,1-4H3/b16-15+/t30-,31+,32+/m1/s1
SMILES: CC(=O)OC1=C(C=C(C=C1)[C@H]2[C@@H]3CO[C@@H]([C@@H]3CO2)C4=CC(=C(C=C4)OC(=O)C)OC)OC
InChI: InChI=1S/C24H26O8/c1-13(25)31-19-7-5-15(9-21(19)27-3)23-17-11-30-24(18(17)12-29-23)16-6-8-20(32-14(2)26)22(10-16)28-4/h5-10,17-18,23-24H,11-12H2,1-4H3/t17-,18-,23-,24+/m1/s1
SMILES: CC(=O)OC1=C(C=C(C=C1)C(=O)O[C@H]2C[C@@]3(CC[C@H]2C3(C)C)C)OC
InChI: InChI=1S/C20H26O5/c1-12(21)24-15-7-6-13(10-16(15)23-5)18(22)25-17-11-20(4)9-8-14(17)19(20,2)3/h6-7,10,14,17H,8-9,11H2,1-5H3/t14-,17+,20+/m1/s1
SMILES: C=C1[C@H]([C@H](NC(=O)N1)C2=C(C=CC=C2Cl)F)C(=O)NC3=CC=C(C=C3)Br
InChI: InChI=1S/C18H14BrClFN3O2/c1-9-14(17(25)23-11-7-5-10(19)6-8-11)16(24-18(26)22-9)15-12(20)3-2-4-13(15)21/h2-8,14,16H,1H2,(H,23,25)(H2,22,24,26)/t14-,16+/m1/s1
SMILES: C[C@H](CCCC(C(OC)(F)F)C(F)(F)F)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3([C@H](C[C@@H](C4)O)O)C)C
InChI: InChI=1S/C28H41F5O3/c1-16(6-5-7-23(27(29,30)31)28(32,33)36-4)20-10-11-21-19-9-8-17-14-18(34)15-24(35)26(17,3)22(19)12-13-25(20,21)2/h8-9,16,18,20-24,34-35H,5-7,10-15H2,1-4H3/t16-,18-,20-,21+,22+,23?,24+,25-,26+/m1/s1
SMILES: CC1(O[C@@H]2[C@@H]([C@H](O[C@@H]2O1)[C@@H](COC3CCCCO3)OC4CCCCO4)O[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C25H46O8Si/c1-24(2,3)34(6,7)33-21-20(30-23-22(21)31-25(4,5)32-23)17(29-19-13-9-11-15-27-19)16-28-18-12-8-10-14-26-18/h17-23H,8-16H2,1-7H3/t17-,18?,19?,20-,21-,22-,23-/m1/s1
SMILES: C[C@@H]1C[C@H]1C(=O)OC2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)F
InChI: InChI=1S/C18H15FO3/c1-11-10-16(11)18(21)22-15-8-4-13(5-9-15)17(20)12-2-6-14(19)7-3-12/h2-9,11,16H,10H2,1H3/t11-,16-/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H](C(CO)O)O)C(=O)O)NC(=O)C2=CC=CO2
InChI: InChI=1S/C16H20N2O9/c1-7(20)17-12-8(18-15(23)10-3-2-4-26-10)5-11(16(24)25)27-14(12)13(22)9(21)6-19/h2-5,8-9,12-14,19,21-22H,6H2,1H3,(H,17,20)(H,18,23)(H,24,25)/t8-,9?,12+,13+,14+/m0/s1
SMILES: CCOC1=CC=CC=C1[C@@H]2[C@@H]3CCCC[C@@]3(CCN2CC4=CC=CC=C4F)O
InChI: InChI=1S/C24H30FNO2/c1-2-28-22-13-6-4-10-19(22)23-20-11-7-8-14-24(20,27)15-16-26(23)17-18-9-3-5-12-21(18)25/h3-6,9-10,12-13,20,23,27H,2,7-8,11,14-17H2,1H3/t20-,23+,24-/m0/s1
SMILES: CCSCC1=CC=CC=C1[C@H]2[C@H]3C4=CC=CC=C4[C@H]5[C@@]2([C@H]5S3)C(=O)C6=CC=C(C=C6)Br
InChI: InChI=1S/C27H23BrOS2/c1-2-30-15-17-7-3-4-8-19(17)22-24-21-10-6-5-9-20(21)23-26(31-24)27(22,23)25(29)16-11-13-18(28)14-12-16/h3-14,22-24,26H,2,15H2,1H3/t22-,23+,24+,26-,27+/m0/s1
SMILES: CC1=C(NC2=C1C[C@H]3[C@H]4CC5=C6C3([C@H]2OC6=C(C=C5)OC)CCN4C)C(=O)N7CCC(CC7)(C8=CC=CC=C8)C(=O)C
InChI: InChI=1S/C35H39N3O4/c1-20-24-19-25-26-18-22-10-11-27(41-4)31-28(22)35(25,14-15-37(26)3)32(42-31)30(24)36-29(20)33(40)38-16-12-34(13-17-38,21(2)39)23-8-6-5-7-9-23/h5-11,25-26,32,36H,12-19H2,1-4H3/t25-,26+,32-,35?/m0/s1
SMILES: COC1=NC(=NC2=C1N=CN2[C@@H]3[C@H]([C@H]([C@@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
InChI: InChI=1S/C11H18N5O14P3/c1-26-9-5-8(14-11(12)15-9)16(3-13-5)10-7(18)6(17)4(28-10)2-27-32(22,23)30-33(24,25)29-31(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m0/s1
SMILES: C1CC[C@H]2CN(CC[C@H]2C1)C(=O)CNC(=O)C3=C(C=C(C=C3)Cl)Cl
InChI: InChI=1S/C18H22Cl2N2O2/c19-14-5-6-15(16(20)9-14)18(24)21-10-17(23)22-8-7-12-3-1-2-4-13(12)11-22/h5-6,9,12-13H,1-4,7-8,10-11H2,(H,21,24)/t12-,13+/m1/s1
SMILES: CC(=O)C1=CC=C(C=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@@H]5[C@H]([C@H]4C6=CC(=C(C=C6)O)OC)C(=O)N(C5=O)C7=CC=C(C=C7)C(=O)C
InChI: InChI=1S/C37H32N2O8/c1-18(40)20-4-9-23(10-5-20)38-34(43)26-14-13-25-27(32(26)36(38)45)17-28-33(31(25)22-8-15-29(42)30(16-22)47-3)37(46)39(35(28)44)24-11-6-21(7-12-24)19(2)41/h4-13,15-16,26-28,31-33,42H,14,17H2,1-3H3/t26-,27+,28+,31-,32-,33+/m0/s1
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC1=NC=C2C(=N1)N=C(N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H](C[C@H](O4)N5C=CC(=O)NC5=O)O)O)O
InChI: InChI=1S/C39H64N6O22P4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-32(48)64-38-40-23-26-36(44-38)43-37(41-26)35-34(50)33(49)29(63-35)25-61-69(54,55)66-71(58,59)67-70(56,57)65-68(52,53)60-24-28-27(46)22-31(62-28)45-21-20-30(47)42-39(45)51/h20-21,23,27-29,31,33-35,46,49-50H,2-19,22,24-25H2,1H3,(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,42,47,51)(H,40,41,43,44)/t27-,28+,29+,31-,33+,34+,35-/m0/s1
SMILES: C[C@@H]1[C@H](C2=CC3=C(C=C2O[C@H]1N4CCCC4)OCO3)C5=CC(=CC=C5)OC
InChI: InChI=1S/C22H25NO4/c1-14-21(15-6-5-7-16(10-15)24-2)17-11-19-20(26-13-25-19)12-18(17)27-22(14)23-8-3-4-9-23/h5-7,10-12,14,21-22H,3-4,8-9,13H2,1-2H3/t14-,21+,22-/m1/s1
SMILES: CC(C)C(=O)NC1=NC(=O)N(C=C1)[C@@H]2C[C@@H]([C@@H](O2)CO)O
InChI: InChI=1S/C13H19N3O5/c1-7(2)12(19)14-10-3-4-16(13(20)15-10)11-5-8(18)9(6-17)21-11/h3-4,7-9,11,17-18H,5-6H2,1-2H3,(H,14,15,19,20)/t8-,9-,11-/m0/s1
SMILES: C1CC[C@H]2[C@H](C1)[NH2+][C@H](C(=O)N2)CC(=O)NC3=CC(=CC(=C3)Cl)Cl
InChI: InChI=1S/C16H19Cl2N3O2/c17-9-5-10(18)7-11(6-9)19-15(22)8-14-16(23)21-13-4-2-1-3-12(13)20-14/h5-7,12-14,20H,1-4,8H2,(H,19,22)(H,21,23)/p+1/t12-,13-,14-/m0/s1
SMILES: CN1C(=O)N2CC=C3[C@H](N2C1=O)C[C@H]4C(=O)N(C(=O)[C@]4([C@H]3C5=C(C=C(C=C5OC)O)OC)C6=CC=C(C=C6)OC)NC7=C(C=C(C=C7)Cl)Cl
InChI: InChI=1S/C34H31Cl2N5O8/c1-38-32(45)39-12-11-21-25(41(39)33(38)46)16-22-30(43)40(37-24-10-7-18(35)13-23(24)36)31(44)34(22,17-5-8-20(47-2)9-6-17)29(21)28-26(48-3)14-19(42)15-27(28)49-4/h5-11,13-15,22,25,29,37,42H,12,16H2,1-4H3/t22-,25+,29+,34+/m0/s1
SMILES: C[C@@H]1[C@H]([C@@H]2CS(=O)(=O)C[C@@H]2[NH+]1CC3=CC=CC=C3)C(=O)[O-]
InChI: InChI=1S/C15H19NO4S/c1-10-14(15(17)18)12-8-21(19,20)9-13(12)16(10)7-11-5-3-2-4-6-11/h2-6,10,12-14H,7-9H2,1H3,(H,17,18)/t10-,12-,13+,14-/m1/s1
SMILES: C[C@H](C1=CC=CC2=CC=CC=C21)N[C@@H]3CCCC[C@H]3NC(=O)C4=CC=C(C=C4)OC(F)(F)F.Cl
InChI: InChI=1S/C26H27F3N2O2.ClH/c1-17(21-10-6-8-18-7-2-3-9-22(18)21)30-23-11-4-5-12-24(23)31-25(32)19-13-15-20(16-14-19)33-26(27,28)29;/h2-3,6-10,13-17,23-24,30H,4-5,11-12H2,1H3,(H,31,32);1H/t17-,23-,24-;/m1./s1
SMILES: C1CC[C@@H]([C@@H](C1)C(=O)NC2=CC=C(C=C2)F)C(=O)[O-]
InChI: InChI=1S/C14H16FNO3/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(18)19/h5-8,11-12H,1-4H2,(H,16,17)(H,18,19)/p-1/t11-,12+/m1/s1
SMILES: C[NH+]1CC=C2[C@H](C1)[C@@H](C(C(=N)C2C#N)(C#N)C#N)C3=CC(=C(C=C3)Cl)Cl
InChI: InChI=1S/C19H15Cl2N5/c1-26-5-4-12-13(7-22)18(25)19(9-23,10-24)17(14(12)8-26)11-2-3-15(20)16(21)6-11/h2-4,6,13-14,17,25H,5,8H2,1H3/p+1/t13?,14-,17-/m0/s1
SMILES: CC1=CC2=C([C@@H]3[C@@H]4[C@H](C5=C([C@@H](N4[C@H]([C@H](C2)N3C(=O)OCC(Cl)(Cl)Cl)C#N)COC(=O)C)C6=C(C(=C5O)C)OCO6)O)C(=C1OC)O
InChI: InChI=1S/C30H30Cl3N3O10/c1-11-5-14-6-15-16(7-34)35-17(8-43-13(3)37)19-20(23(38)12(2)27-28(19)46-10-45-27)24(39)22(35)21(18(14)25(40)26(11)42-4)36(15)29(41)44-9-30(31,32)33/h5,15-17,21-22,24,38-40H,6,8-10H2,1-4H3/t15-,16-,17-,21+,22+,24-/m0/s1
SMILES: CC(=O)C1=CC=C(C=C1)NC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3
InChI: InChI=1S/C17H21NO2/c1-11(19)13-4-6-16(7-5-13)18-17(20)10-15-9-12-2-3-14(15)8-12/h4-7,12,14-15H,2-3,8-10H2,1H3,(H,18,20)/t12-,14+,15+/m0/s1
SMILES: CCOC1=CC=C(C=C1)[C@@H]2[C@H](C(=C)NC3=NC=NN23)C(=O)NC4=CC=CC=C4
InChI: InChI=1S/C21H21N5O2/c1-3-28-17-11-9-15(10-12-17)19-18(14(2)24-21-22-13-23-26(19)21)20(27)25-16-7-5-4-6-8-16/h4-13,18-19H,2-3H2,1H3,(H,25,27)(H,22,23,24)/t18-,19+/m0/s1
SMILES: CC(=O)N[C@@H]1[C@@H](C=C(O[C@H]1[C@H]([C@H](CO)O)O)C(=O)O)N
InChI: InChI=1S/C11H18N2O7/c1-4(15)13-8-5(12)2-7(11(18)19)20-10(8)9(17)6(16)3-14/h2,5-6,8-10,14,16-17H,3,12H2,1H3,(H,13,15)(H,18,19)/t5-,6+,8-,9+,10-/m1/s1
SMILES: C[C@H]1[C@H](N=C(O1)[C@H](C(C)C)NC(=O)OCC2=CC=CC=C2)C(=O)OC
InChI: InChI=1S/C18H24N2O5/c1-11(2)14(16-19-15(12(3)25-16)17(21)23-4)20-18(22)24-10-13-8-6-5-7-9-13/h5-9,11-12,14-15H,10H2,1-4H3,(H,20,22)/t12-,14-,15-/m0/s1
SMILES: COC1=CC=C(C=C1)[C@@]23[C@@H](C[C@H]4[C@@H]5[C@H](CC=C4[C@@H]2C6=C(C(=CC(=C6)Br)OC)O)C(=O)N(C5=O)C7=CC(=C(C=C7)C(=O)O)O)C(=O)N(C3=O)NC8=C(C=C(C=C8)Cl)Cl
InChI: InChI=1S/C41H32BrCl2N3O10/c1-56-22-7-3-18(4-8-22)41-28(37(51)47(40(41)55)45-30-12-5-20(43)15-29(30)44)17-26-23(34(41)27-13-19(42)14-32(57-2)35(27)49)10-11-25-33(26)38(52)46(36(25)50)21-6-9-24(39(53)54)31(48)16-21/h3-10,12-16,25-26,28,33-34,45,48-49H,11,17H2,1-2H3,(H,53,54)/t25-,26+,28-,33-,34+,41+/m0/s1
SMILES: COC(=O)[C@@H]1CN(CCS1)CN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C15H20N2O4S/c1-21-15(20)12-8-16(6-7-22-12)9-17-13(18)10-4-2-3-5-11(10)14(17)19/h2-3,10-12H,4-9H2,1H3/t10-,11+,12-/m0/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)COCC2=CC=CC=C2)O[C@@H]3C[C@@H]4CO[C@H](O[C@H]4[C@@H](C3=O)OCC5=CC=CC=C5)C6=CC=CC=C6)OCC7=CC=CC=C7
InChI: InChI=1S/C44H49NO10/c1-29(46)45-37-41(50-25-31-17-9-4-10-18-31)40(36(54-44(37)48-2)28-49-24-30-15-7-3-8-16-30)53-35-23-34-27-52-43(33-21-13-6-14-22-33)55-39(34)42(38(35)47)51-26-32-19-11-5-12-20-32/h3-22,34-37,39-44H,23-28H2,1-2H3,(H,45,46)/t34-,35-,36-,37-,39-,40-,41-,42-,43-,44-/m1/s1
SMILES: CCO[C@@]1(C[C@@H]([C@H]2CO[C@@H]1O2)N3C=C(N=C3C)[N+](=O)[O-])O
InChI: InChI=1S/C12H17N3O6/c1-3-20-12(16)4-8(9-6-19-11(12)21-9)14-5-10(15(17)18)13-7(14)2/h5,8-9,11,16H,3-4,6H2,1-2H3/t8-,9+,11+,12+/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC(=N)C(Cl)(Cl)Cl)COC(=O)C)OC(=O)C)OC(=O)C)N3C(=O)C4=CC=CC=C4C3=O)OC(=O)C)OC(=O)C
InChI: InChI=1S/C34H37Cl3N2O18/c1-13(40)48-11-21-24(50-15(3)42)26(52-17(5)44)23(39-29(46)19-9-7-8-10-20(19)30(39)47)31(54-21)56-28-27(53-18(6)45)25(51-16(4)43)22(12-49-14(2)41)55-32(28)57-33(38)34(35,36)37/h7-10,21-28,31-32,38H,11-12H2,1-6H3/t21-,22-,23-,24-,25-,26-,27+,28+,31+,32-/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)N2C[C@@H](CC2=O)C(=O)OCC3=NN=C(O3)C4=CC=CC=C4
InChI: InChI=1S/C22H27N3O4/c1-14-7-6-10-18(15(14)2)25-12-17(11-20(25)26)22(27)28-13-19-23-24-21(29-19)16-8-4-3-5-9-16/h3-5,8-9,14-15,17-18H,6-7,10-13H2,1-2H3/t14-,15+,17+,18+/m0/s1
SMILES: CC1=C(C=C(C=C1)OC2=CC3=C(C=C2)O[C@@]4([C@H](CC(=NOCC5=CC=CC=C5)C6=C[C@@H]([C@H]([C@H]3[C@@H]64)CCCCO)CCCCO)N(CCOCCO)C(=O)C7CC7)OCC=C)C
InChI: InChI=1S/C50H64N2O9/c1-4-26-58-50-46(52(22-27-57-28-25-55)49(56)37-17-18-37)32-44(51-59-33-36-12-6-5-7-13-36)42-30-38(14-8-10-23-53)41(15-9-11-24-54)47(48(42)50)43-31-40(20-21-45(43)61-50)60-39-19-16-34(2)35(3)29-39/h4-7,12-13,16,19-21,29-31,37-38,41,46-48,53-55H,1,8-11,14-15,17-18,22-28,32-33H2,2-3H3/t38-,41+,46-,47+,48+,50+/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@](CCCO3)([C@H](O2)CO)O
InChI: InChI=1S/C13H18N2O6/c1-7-5-15(12(18)14-10(7)17)11-9-13(19,3-2-4-20-9)8(6-16)21-11/h5,8-9,11,16,19H,2-4,6H2,1H3,(H,14,17,18)/t8-,9+,11-,13-/m1/s1
SMILES: CC[C@@H](C)N1C(=O)[C@@H]2[C@H]([NH2+][C@@]3([C@@H]2C1=O)C4=C(C(=C(C=C4)C)C)NC3=O)CCC(=O)[O-]
InChI: InChI=1S/C22H27N3O5/c1-5-11(3)25-19(28)16-14(8-9-15(26)27)24-22(17(16)20(25)29)13-7-6-10(2)12(4)18(13)23-21(22)30/h6-7,11,14,16-17,24H,5,8-9H2,1-4H3,(H,23,30)(H,26,27)/t11-,14-,16-,17+,22-/m1/s1
SMILES: CC1=CC=C(C=C1)C2=NOC(=N2)CCCN3C(=O)[C@@H]4CC=CC[C@@H]4C3=O
InChI: InChI=1S/C20H21N3O3/c1-13-8-10-14(11-9-13)18-21-17(26-22-18)7-4-12-23-19(24)15-5-2-3-6-16(15)20(23)25/h2-3,8-11,15-16H,4-7,12H2,1H3/t15-,16+
SMILES: C[C@H](CC(C(=C)C(C)C)OC)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC)C)C)C
InChI: InChI=1S/C33H56O2/c1-21(2)23(4)27(34-10)20-22(3)24-14-18-33(9)26-12-13-28-30(5,6)29(35-11)16-17-31(28,7)25(26)15-19-32(24,33)8/h21-22,24,27-29H,4,12-20H2,1-3,5-11H3/t22-,24-,27?,28+,29+,31-,32-,33+/m1/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@H]1[C@@H](C(C(O1)N2C=CC(=NC2=O)N)(F)F)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C21H39F2N3O4Si2/c1-19(2,3)31(7,8)28-13-14-16(30-32(9,10)20(4,5)6)21(22,23)17(29-14)26-12-11-15(24)25-18(26)27/h11-12,14,16-17H,13H2,1-10H3,(H2,24,25,27)/t14-,16-,17?/m0/s1
SMILES: COC1=CC=C(C=C1)N2[C@@H]([C@@H](C2=O)CCCC3=CC=CC=C3)C4=CC(=C(C=C4)OC)OC
InChI: InChI=1S/C27H29NO4/c1-30-22-15-13-21(14-16-22)28-26(20-12-17-24(31-2)25(18-20)32-3)23(27(28)29)11-7-10-19-8-5-4-6-9-19/h4-6,8-9,12-18,23,26H,7,10-11H2,1-3H3/t23-,26+/m0/s1
SMILES: C1[C@@H]2C=C[C@H]1[C@@]3([C@H]2C4=CC=C(C=C4)Cl)C(=O)OC(=N3)C5=CC=CC=C5
InChI: InChI=1S/C21H16ClNO2/c22-17-10-7-13(8-11-17)18-15-6-9-16(12-15)21(18)20(24)25-19(23-21)14-4-2-1-3-5-14/h1-11,15-16,18H,12H2/t15-,16+,18-,21+/m0/s1
SMILES: COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@H]4[C@H](C[C@@H](O4)N5C=CC(=NC5=O)NC(=O)C6=CC=CC=C6)OP(=O)(C)F
InChI: InChI=1S/C38H37FN3O8P/c1-46-30-18-14-28(15-19-30)38(27-12-8-5-9-13-27,29-16-20-31(47-2)21-17-29)48-25-33-32(50-51(3,39)45)24-35(49-33)42-23-22-34(41-37(42)44)40-36(43)26-10-6-4-7-11-26/h4-23,32-33,35H,24-25H2,1-3H3,(H,40,41,43,44)/t32-,33+,35+,51?/m0/s1
SMILES: CN(C)C(=O)[C@@H]1CC(CN1)SCC2=C(C=CN=C2)SC3=C(N4[C@@H]([C@@H](C4=O)NC(=O)/C(=N\O)/C5=C(SC(=N5)N)Cl)SC3)C(=O)O
InChI: InChI=1S/C25H27ClN8O6S4/c1-33(2)21(36)12-5-11(7-29-12)41-8-10-6-28-4-3-13(10)43-14-9-42-23-17(22(37)34(23)18(14)24(38)39)30-20(35)16(32-40)15-19(26)44-25(27)31-15/h3-4,6,11-12,17,23,29,40H,5,7-9H2,1-2H3,(H2,27,31)(H,30,35)(H,38,39)/b32-16-/t11?,12-,17+,23+/m0/s1
SMILES: C1[C@H]2C[C@@H]([C@@H]1C=C2)C(=O)OCC(=O)NC3=C(C(=C(C(=C3F)F)F)F)F
InChI: InChI=1S/C16H12F5NO3/c17-10-11(18)13(20)15(14(21)12(10)19)22-9(23)5-25-16(24)8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-5H2,(H,22,23)/t6-,7+,8-/m0/s1
SMILES: C1=C[C@H]2[C@@H]3[C@H]([C@@H]1O2)C(=O)N(C3=O)C4=CC=C(C=C4)C(=O)O
InChI: InChI=1S/C15H11NO5/c17-13-11-9-5-6-10(21-9)12(11)14(18)16(13)8-3-1-7(2-4-8)15(19)20/h1-6,9-12H,(H,19,20)/t9-,10+,11+,12-
SMILES: C[C@H]1[C@H]2[C@@H](C(=O)N(C2=O)C3=CC=CC=C3)[C@@]4(N1)C5=CC=CC=C5N(C4=O)CC#C
InChI: InChI=1S/C23H19N3O3/c1-3-13-25-17-12-8-7-11-16(17)23(22(25)29)19-18(14(2)24-23)20(27)26(21(19)28)15-9-5-4-6-10-15/h1,4-12,14,18-19,24H,13H2,2H3/t14-,18-,19-,23-/m0/s1
SMILES: CC(C)N(C[C@@H]1CNC[C@H]1CN(C2CC2)C(=O)C3CC(=O)NC4=CC=CC=C34)C(=O)C5=CC(=C(C=C5)OC)OCCCOC
InChI: InChI=1S/C34H46N4O6/c1-22(2)37(33(40)23-10-13-30(43-4)31(16-23)44-15-7-14-42-3)20-24-18-35-19-25(24)21-38(26-11-12-26)34(41)28-17-32(39)36-29-9-6-5-8-27(28)29/h5-6,8-10,13,16,22,24-26,28,35H,7,11-12,14-15,17-21H2,1-4H3,(H,36,39)/t24-,25-,28?/m0/s1
SMILES: CNC1=C2C(=NC(=N1)Cl)N(C=N2)[C@H]3C[C@H]([C@@H]3CO)O
InChI: InChI=1S/C11H14ClN5O2/c1-13-9-8-10(16-11(12)15-9)17(4-14-8)6-2-7(19)5(6)3-18/h4-7,18-19H,2-3H2,1H3,(H,13,15,16)/t5-,6+,7-/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)CNC(=O)CCCC(=O)O)CSC4=CC=CC=[N+]4[O-]
InChI: InChI=1S/C30H34N2O7S/c1-20-25(19-40-27-6-2-3-16-32(27)37)38-30(39-29(20)23-12-10-22(18-33)11-13-23)24-14-8-21(9-15-24)17-31-26(34)5-4-7-28(35)36/h2-3,6,8-16,20,25,29-30,33H,4-5,7,17-19H2,1H3,(H,31,34)(H,35,36)/t20-,25+,29+,30+/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)SCC(=O)NC)F
InChI: InChI=1S/C13H19FN3O7PS/c1-7-4-17(13(20)16-12(7)19)11-3-8(14)9(24-11)5-23-25(21,22)26-6-10(18)15-2/h4,8-9,11H,3,5-6H2,1-2H3,(H,15,18)(H,21,22)(H,16,19,20)/t8-,9+,11+/m0/s1
SMILES: C[C@H]1[C@H](N(C(=O)N1C)[C@@H](C)S(=O)(=O)C2=CC=C(C=C2)C)C3=CC=CC=C3
InChI: InChI=1S/C20H24N2O3S/c1-14-10-12-18(13-11-14)26(24,25)16(3)22-19(15(2)21(4)20(22)23)17-8-6-5-7-9-17/h5-13,15-16,19H,1-4H3/t15-,16+,19-/m0/s1
SMILES: C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI: InChI=1S/C34H37NO9S/c36-19-26-30(39)31(40)32(41)34(44-26)43-24-11-6-21(7-12-24)33-28(25-13-8-22(37)18-27(25)45-33)29(38)20-4-9-23(10-5-20)42-17-16-35-14-2-1-3-15-35/h4-13,18,26,30-32,34,36-37,39-41H,1-3,14-17,19H2/t26-,30-,31+,32-,34-/m1/s1
SMILES: C1[C@@H]([C@H]2CO[C@H](C1=O)O2)N3C(=S)N(N=N3)C4=CC=CC=C4F
InChI: InChI=1S/C13H11FN4O3S/c14-7-3-1-2-4-8(7)17-13(22)18(16-15-17)9-5-10(19)12-20-6-11(9)21-12/h1-4,9,11-12H,5-6H2/t9-,11+,12-/m0/s1
SMILES: CCCCN1C(=NN=N1)COC(=O)CN2C(=O)[C@@]3(CCCC[C@@H]3C)NC2=O
InChI: InChI=1S/C17H26N6O4/c1-3-4-9-23-13(19-20-21-23)11-27-14(24)10-22-15(25)17(18-16(22)26)8-6-5-7-12(17)2/h12H,3-11H2,1-2H3,(H,18,26)/t12-,17-/m0/s1
SMILES: COC1=C(C=C2C3C[C@@H]([C@H](CN3CCC2=C1)C4=CC(=CC=C4)Cl)N)OC
InChI: InChI=1S/C21H25ClN2O2/c1-25-20-9-14-6-7-24-12-17(13-4-3-5-15(22)8-13)18(23)11-19(24)16(14)10-21(20)26-2/h3-5,8-10,17-19H,6-7,11-12,23H2,1-2H3/t17-,18+,19?/m1/s1
SMILES: CCN1[C@H]([C@H](CC1=O)C(=O)[O-])C2=CC3=C(C=C2)OCO3
InChI: InChI=1S/C14H15NO5/c1-2-15-12(16)6-9(14(17)18)13(15)8-3-4-10-11(5-8)20-7-19-10/h3-5,9,13H,2,6-7H2,1H3,(H,17,18)/p-1/t9-,13-/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)CSC2=NN=C(O2)[C@@H]3COC4=CC=CC=C4O3
InChI: InChI=1S/C19H23N3O4S/c1-12-6-2-3-7-13(12)20-17(23)11-27-19-22-21-18(26-19)16-10-24-14-8-4-5-9-15(14)25-16/h4-5,8-9,12-13,16H,2-3,6-7,10-11H2,1H3,(H,20,23)/t12-,13-,16-/m0/s1
SMILES: CC1=CC=CC=C1[C@@H]2C3=C(CNC3=O)N[C@@H]4CCCC[C@H]4N2C(=O)/C=C/C5=NC=CS5
InChI: InChI=1S/C24H26N4O2S/c1-15-6-2-3-7-16(15)23-22-18(14-26-24(22)30)27-17-8-4-5-9-19(17)28(23)21(29)11-10-20-25-12-13-31-20/h2-3,6-7,10-13,17,19,23,27H,4-5,8-9,14H2,1H3,(H,26,30)/b11-10+/t17-,19-,23-/m1/s1
SMILES: C[C@@H]1CC[C@H]([C@H](C1)OC(=O)CN2C(=C(C(=N2)C)[N+](=O)[O-])C)C(C)C
InChI: InChI=1S/C17H27N3O4/c1-10(2)14-7-6-11(3)8-15(14)24-16(21)9-19-13(5)17(20(22)23)12(4)18-19/h10-11,14-15H,6-9H2,1-5H3/t11-,14+,15+/m1/s1
SMILES: CC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)OC)O
InChI: InChI=1S/C21H32O2/c1-13(2)15-12-14-8-9-16-20(3,4)10-7-11-21(16,5)17(14)19(23-6)18(15)22/h12-13,16,22H,7-11H2,1-6H3/t16-,21-/m0/s1
SMILES: C[C@@H]1[C@H]2C[C@@H](CC1=O)C(N[C@H]2CC3=CNC4=CC=CC=C43)(C)C
InChI: InChI=1S/C20H26N2O/c1-12-16-9-14(10-19(12)23)20(2,3)22-18(16)8-13-11-21-17-7-5-4-6-15(13)17/h4-7,11-12,14,16,18,21-22H,8-10H2,1-3H3/t12-,14+,16-,18+/m1/s1
SMILES: C[C@@]12CC(C3=CC=CC=C3[C@@]1(N(C(=O)O2)CCC4=CC(=C(C=C4)OC)OC)C)(C)C
InChI: InChI=1S/C25H31NO4/c1-23(2)16-24(3)25(4,19-10-8-7-9-18(19)23)26(22(27)30-24)14-13-17-11-12-20(28-5)21(15-17)29-6/h7-12,15H,13-14,16H2,1-6H3/t24-,25+/m1/s1
SMILES: C[C@]12CC[C@@H]3[C@]4(CCC(C[C@]45C=C[C@@]3([C@@H]1CC[C@]2(CN(CC6=CC=CC7=CC=CC=C76)S(=O)(=O)C8=CC=CS8)O)C(=C5)C(=O)C9=CC(=CC=C9)C(F)(F)F)O)C
InChI: InChI=1S/C45H46F3NO5S2/c1-40-18-15-33(50)25-42(40)21-22-44(35(26-42)39(51)30-10-6-12-32(24-30)45(46,47)48)36(40)16-19-41(2)37(44)17-20-43(41,52)28-49(56(53,54)38-14-7-23-55-38)27-31-11-5-9-29-8-3-4-13-34(29)31/h3-14,21-24,26,33,36-37,50,52H,15-20,25,27-28H2,1-2H3/t33?,36-,37-,40-,41+,42+,43-,44-/m1/s1
SMILES: CC(C)C[C@@H]([C@H]1[C@@H](C[C@@H](N1)C(=O)O)C2=NC=CN2)NC(=O)C.Cl.Cl
InChI: InChI=1S/C15H24N4O3.2ClH/c1-8(2)6-11(18-9(3)20)13-10(14-16-4-5-17-14)7-12(19-13)15(21)22;;/h4-5,8,10-13,19H,6-7H2,1-3H3,(H,16,17)(H,18,20)(H,21,22);2*1H/t10-,11+,12-,13-;;/m1../s1
SMILES: COC1=CC2=C(C(=CN=C2C=C1)Cl)OCC3[C@H]4[C@@H]3CN(C4)CC(C5=CC6=C(C=C5)OCCO6)O
InChI: InChI=1S/C26H27ClN2O5/c1-31-16-3-4-22-17(9-16)26(21(27)10-28-22)34-14-20-18-11-29(12-19(18)20)13-23(30)15-2-5-24-25(8-15)33-7-6-32-24/h2-5,8-10,18-20,23,30H,6-7,11-14H2,1H3/t18-,19+,20?,23?
SMILES: CC[C@H]1C23[C@@H]4C=C[C@H]([C@@H]2[C@]3(C(=O)O1)C(=O)OCC)N5N4C(=O)N(C5=O)C6=CC=CC=C6
InChI: InChI=1S/C22H21N3O6/c1-3-15-21-14-11-10-13(16(21)22(21,18(27)31-15)17(26)30-4-2)24-19(28)23(20(29)25(14)24)12-8-6-5-7-9-12/h5-11,13-16H,3-4H2,1-2H3/t13-,14+,15+,16+,21?,22-/m1/s1
SMILES: C[C@@H]1[C@@H]2[C@H](C(=O)C2C(=C1CN3C4=CC=CC5=C(C=CC(=C54)N(S3(=O)=O)C)CCN6C=C[N+](=C6)C)C(=O)[O-])[C@@H](C)O
InChI: InChI=1S/C29H32N4O6S/c1-16-20(26(29(36)37)27-23(16)24(17(2)34)28(27)35)14-33-22-7-5-6-19-18(10-11-32-13-12-30(3)15-32)8-9-21(25(19)22)31(4)40(33,38)39/h5-9,12-13,15-17,23-24,27,34H,10-11,14H2,1-4H3/t16-,17+,23+,24+,27?/m0/s1
SMILES: C1[C@@H]([C@@H]2[C@H](N1CC3=CC=CC=C3)[C@H](CO2)O)O
InChI: InChI=1S/C13H17NO3/c15-10-7-14(6-9-4-2-1-3-5-9)12-11(16)8-17-13(10)12/h1-5,10-13,15-16H,6-8H2/t10-,11-,12+,13+/m0/s1
SMILES: COCCCN1C2=CC=CC=C2C=C1CN(C3CC3)C(=O)[C@H]4CNC[C@@H]([C@@H]4C5=CC=CC(=C5)C6=CC=CC=C6)CCOC
InChI: InChI=1S/C37H45N3O3/c1-42-20-9-19-39-33(23-29-12-6-7-15-35(29)39)26-40(32-16-17-32)37(41)34-25-38-24-31(18-21-43-2)36(34)30-14-8-13-28(22-30)27-10-4-3-5-11-27/h3-8,10-15,22-23,31-32,34,36,38H,9,16-21,24-26H2,1-2H3/t31-,34-,36-/m0/s1
SMILES: CC(C)OC(=O)[C@@H]1CC=CC[C@H]1C(=O)NC2=C(C3=C(S2)CCCC3)C#N
InChI: InChI=1S/C20H24N2O3S/c1-12(2)25-20(24)15-9-4-3-8-14(15)18(23)22-19-16(11-21)13-7-5-6-10-17(13)26-19/h3-4,12,14-15H,5-10H2,1-2H3,(H,22,23)/t14-,15-/m1/s1
SMILES: CCC(C)(C)C(=O)OC[C@H]1[C@@H](CCC([C@@H]1/C=C/[C@H](C[C@H](CC(=O)OC(C)(C)C)O)O)(C)C)C(C)C
InChI: InChI=1S/C29H52O6/c1-11-28(7,8)26(33)34-18-23-22(19(2)3)14-15-29(9,10)24(23)13-12-20(30)16-21(31)17-25(32)35-27(4,5)6/h12-13,19-24,30-31H,11,14-18H2,1-10H3/b13-12+/t20-,21-,22+,23+,24-/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)CNC(=O)N[C@@H](CC4=CC=CC=C4)C(=O)OC)CN5CCC6=CC(=C(C=C6C5)OC)OC
InChI: InChI=1S/C42H49N3O8/c1-27-38(25-45-19-18-33-21-36(49-2)37(50-3)22-34(33)24-45)52-41(53-39(27)31-14-12-30(26-46)13-15-31)32-16-10-29(11-17-32)23-43-42(48)44-35(40(47)51-4)20-28-8-6-5-7-9-28/h5-17,21-22,27,35,38-39,41,46H,18-20,23-26H2,1-4H3,(H2,43,44,48)/t27-,35-,38+,39+,41+/m0/s1
SMILES: C[C@H]1CCC[C@]2([C@]13[C@H](O3)[C@H]4[C@@H](C2)OC(=O)[C@@H]4CNCCC5=CC=C(C=C5)OC)C
InChI: InChI=1S/C24H33NO4/c1-15-5-4-11-23(2)13-19-20(21-24(15,23)29-21)18(22(26)28-19)14-25-12-10-16-6-8-17(27-3)9-7-16/h6-9,15,18-21,25H,4-5,10-14H2,1-3H3/t15-,18+,19+,20+,21+,23+,24+/m0/s1
SMILES: C[C@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)OCC3=NN=C(O3)C4=CC=CO4
InChI: InChI=1S/C18H20N4O6/c1-11-5-2-3-7-18(11)16(24)22(17(25)19-18)9-14(23)27-10-13-20-21-15(28-13)12-6-4-8-26-12/h4,6,8,11H,2-3,5,7,9-10H2,1H3,(H,19,25)/t11-,18+/m0/s1
SMILES: C/C=C(\C)/[C@@H]1[C@H](C[C@H]([C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C/4\COC5[C@@]4([C@@H](C=C([C@H]5O)COC(=O)CC6=COC=C6)C(=O)O3)O)C)\C)O)C
InChI: InChI=1S/C40H52O11/c1-6-25(4)36-26(5)15-33(41)39(51-36)19-31-18-30(50-39)11-10-24(3)14-23(2)8-7-9-29-22-48-37-35(43)28(17-32(38(44)49-31)40(29,37)45)21-47-34(42)16-27-12-13-46-20-27/h6-10,12-13,17,20,23,26,30-33,35-37,41,43,45H,11,14-16,18-19,21-22H2,1-5H3/b8-7+,24-10+,25-6+,29-9+/t23-,26-,30+,31-,32-,33+,35+,36+,37?,39-,40+/m0/s1