EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1CCC(CC1)NC[C@@H]2[C@@H]([C@@H]3[C@H](O2)OC4(O3)CCCCC4)O
InChI: InChI=1S/C17H29NO4/c19-14-13(11-18-12-7-3-1-4-8-12)20-16-15(14)21-17(22-16)9-5-2-6-10-17/h12-16,18-19H,1-11H2/t13-,14+,15-,16-/m1/s1
SMILES: COC1=CC=CC(=C1)CN2C[C@@H]3[C@H](C2)C3NC(=O)C(C4CCCC4)(C5=CC=CC=C5)O
InChI: InChI=1S/C26H32N2O3/c1-31-21-13-7-8-18(14-21)15-28-16-22-23(17-28)24(22)27-25(29)26(30,20-11-5-6-12-20)19-9-3-2-4-10-19/h2-4,7-10,13-14,20,22-24,30H,5-6,11-12,15-17H2,1H3,(H,27,29)/t22-,23+,24?,26?
SMILES: CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C/C=C\C[N+]4=CC=CC=C4)C(=O)O
InChI: InChI=1S/C22H22N6O5S2/c1-33-26-15(14-12-35-22(23)24-14)18(29)25-16-19(30)28-17(21(31)32)13(11-34-20(16)28)7-3-6-10-27-8-4-2-5-9-27/h2-6,8-9,12,16,20H,7,10-11H2,1H3,(H3-,23,24,25,29,31,32)/p+1/b6-3-,26-15-/t16-,20-/m1/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=COC6=C(C5)C=C(C=C6)O)C(=O)N(C4=O)CCCC(=O)O)C(=O)N(C2=O)C7=CC(=C(C=C7)F)Cl
InChI: InChI=1S/C34H30ClFN2O8/c1-34-23(31(43)38(33(34)45)18-4-8-25(36)24(35)13-18)14-22-20(29(34)17-11-16-12-19(39)5-9-26(16)46-15-17)6-7-21-28(22)32(44)37(30(21)42)10-2-3-27(40)41/h4-6,8-9,12-13,15,21-23,28-29,39H,2-3,7,10-11,14H2,1H3,(H,40,41)/t21-,22+,23-,28-,29-,34+/m0/s1
SMILES: COCCCOC1=C(C=CC(=C1)C(=O)N(C[C@H]2CNC[C@@H]2CC3=CC=CC=C3)C4CCCC4)OC
InChI: InChI=1S/C29H40N2O4/c1-33-15-8-16-35-28-18-23(13-14-27(28)34-2)29(32)31(26-11-6-7-12-26)21-25-20-30-19-24(25)17-22-9-4-3-5-10-22/h3-5,9-10,13-14,18,24-26,30H,6-8,11-12,15-17,19-21H2,1-2H3/t24-,25+/m0/s1
SMILES: CCCC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2CCC4[C@@]3([C@H](C[C@@H](C4)O)O)C)C)C(C)C
InChI: InChI=1S/C31H54O2/c1-7-8-9-22(20(2)3)11-10-21(4)26-14-15-27-25-13-12-23-18-24(32)19-29(33)31(23,6)28(25)16-17-30(26,27)5/h10-11,20-29,32-33H,7-9,12-19H2,1-6H3/b11-10+/t21-,22+,23?,24-,25?,26-,27+,28+,29+,30-,31+/m1/s1
SMILES: C[C@H](C1=CC=CC=C1)N(CC2=CC=CC=C2)[C@H]3[C@@H](CC[C@@H]3C(=O)OC(C)(C)C)C(C)C
InChI: InChI=1S/C28H39NO2/c1-20(2)24-17-18-25(27(30)31-28(4,5)6)26(24)29(19-22-13-9-7-10-14-22)21(3)23-15-11-8-12-16-23/h7-16,20-21,24-26H,17-19H2,1-6H3/t21-,24+,25+,26+/m1/s1
SMILES: CC1=C(C(=CC=C1)NC(=O)[C@@H]2[C@@H]3C[C@@H]4[C@H]2C(=O)O[C@H]4C3)C
InChI: InChI=1S/C17H19NO3/c1-8-4-3-5-12(9(8)2)18-16(19)14-10-6-11-13(7-10)21-17(20)15(11)14/h3-5,10-11,13-15H,6-7H2,1-2H3,(H,18,19)/t10-,11+,13+,14-,15-/m1/s1
SMILES: CC(C)(C)[Si](C)(C)O[C@H]1CCC(=C)[C@@]2(C1)[C@H](O2)CO
InChI: InChI=1S/C15H28O3Si/c1-11-7-8-12(9-15(11)13(10-16)17-15)18-19(5,6)14(2,3)4/h12-13,16H,1,7-10H2,2-6H3/t12-,13+,15-/m0/s1
SMILES: C[C@@]12CC[C@H]3C(=CCC4[C@@]3(CCC(=O)C4(C)C)C)[C@]1(CC[C@H]2C5C[C@@H](O[C@H]5OC)C(C(C)(C)OC)O)C
InChI: InChI=1S/C32H52O5/c1-28(2)24-11-10-22-21(30(24,5)15-14-25(28)33)13-17-31(6)20(12-16-32(22,31)7)19-18-23(37-27(19)35-8)26(34)29(3,4)36-9/h10,19-21,23-24,26-27,34H,11-18H2,1-9H3/t19?,20-,21-,23+,24?,26?,27+,30+,31-,32+/m0/s1
SMILES: CCCC1=CC2=C(N1CC3=CC(=CC(=C3)F)F)C([C@H]4[C@@H]2[C@](N(C4)C(=O)C5=CC=CC=C5)(C)C(=O)OC)C
InChI: InChI=1S/C30H32F2N2O3/c1-5-9-23-15-24-26-25(18(2)27(24)33(23)16-19-12-21(31)14-22(32)13-19)17-34(30(26,3)29(36)37-4)28(35)20-10-7-6-8-11-20/h6-8,10-15,18,25-26H,5,9,16-17H2,1-4H3/t18?,25-,26+,30+/m0/s1
SMILES: CC1=C(NC2=C1C[C@H]3[C@H]4CC5=C6C3([C@H]2OC6=C(C=C5)OC)CCN4C)C(=O)N7CCC8(CC7)NC(=O)CN8C9=CC=CC=C9
InChI: InChI=1S/C35H39N5O4/c1-20-23-18-24-25-17-21-9-10-26(43-3)31-28(21)35(24,13-14-38(25)2)32(44-31)30(23)36-29(20)33(42)39-15-11-34(12-16-39)37-27(41)19-40(34)22-7-5-4-6-8-22/h4-10,24-25,32,36H,11-19H2,1-3H3,(H,37,41)/t24-,25+,32-,35?/m0/s1
SMILES: C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@@H](O[C@H]2OC(=O)C)[C@H](C)OC(=O)C)OCC3=CC=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C29H38O14/c1-14(36-16(3)30)22-24(35-13-21-11-9-8-10-12-21)26(29(42-22)41-20(7)34)43-28-27(40-19(6)33)25(39-18(5)32)23(15(2)37-28)38-17(4)31/h8-12,14-15,22-29H,13H2,1-7H3/t14-,15-,22-,23+,24+,25+,26+,27+,28-,29+/m0/s1
SMILES: C1[C@H]2[C@@H](C3[C@@H]1C3[C@H]2SC4=CC=CC=C4[N+](=O)[O-])O
InChI: InChI=1S/C13H13NO3S/c15-12-7-5-6-10(12)11(6)13(7)18-9-4-2-1-3-8(9)14(16)17/h1-4,6-7,10-13,15H,5H2/t6-,7+,10?,11?,12+,13+/m1/s1
SMILES: C1C[C@H]2[C@@H](CCN2C1)COC(=O)C3=CC(=CN4C3=NC=C4)Cl
InChI: InChI=1S/C16H18ClN3O2/c17-12-8-13(15-18-4-7-20(15)9-12)16(21)22-10-11-3-6-19-5-1-2-14(11)19/h4,7-9,11,14H,1-3,5-6,10H2/t11-,14-/m0/s1
SMILES: CCOC(=O)C1=C(OC(=C1)[C@H]2[C@@H]([C@H](CO2)NC(=S)N[C@H]3CO[C@H]([C@@H]3O)C4=CC(=C(N4)C)C(=O)C)O)C
InChI: InChI=1S/C24H31N3O8S/c1-5-32-23(31)14-7-18(35-12(14)4)22-20(30)17(9-34-22)27-24(36)26-16-8-33-21(19(16)29)15-6-13(11(3)28)10(2)25-15/h6-7,16-17,19-22,25,29-30H,5,8-9H2,1-4H3,(H2,26,27,36)/t16-,17-,19+,20+,21-,22-/m0/s1
SMILES: C[C@H]1[C@@H]2C(=C([C@]([C@@H]1OCC3=CC=CC=C3)(O2)C)S(=O)(=O)C4=CC=C(C=C4)Cl)C
InChI: InChI=1S/C22H23ClO4S/c1-14-19-15(2)21(28(24,25)18-11-9-17(23)10-12-18)22(3,27-19)20(14)26-13-16-7-5-4-6-8-16/h4-12,14,19-20H,13H2,1-3H3/t14-,19+,20+,22-/m0/s1
SMILES: CCOC1=CC=C(C=C1)N2C[C@@H](CC2=O)NC(=O)N[C@H]3CCCC[C@@H]3C
InChI: InChI=1S/C20H29N3O3/c1-3-26-17-10-8-16(9-11-17)23-13-15(12-19(23)24)21-20(25)22-18-7-5-4-6-14(18)2/h8-11,14-15,18H,3-7,12-13H2,1-2H3,(H2,21,22,25)/t14-,15+,18-/m0/s1
SMILES: C1[C@@H]([C@@H](S[C@H]1N2C=NC3=C(N=CN=C32)N)COCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C24H25N5O2S/c25-23-22-24(27-15-26-23)29(16-28-22)21-11-19(31-13-18-9-5-2-6-10-18)20(32-21)14-30-12-17-7-3-1-4-8-17/h1-10,15-16,19-21H,11-14H2,(H2,25,26,27)/t19-,20-,21+/m0/s1
SMILES: CN1C[C@]2([C@H](N([C@H]([C@@](C1)(C2=O)C(=O)OC)C3=CC(=C(C=C3)Cl)Cl)C)C4=CC(=C(C=C4)Cl)Cl)C(=O)OC
InChI: InChI=1S/C25H24Cl4N2O5/c1-30-11-24(22(33)35-3)19(13-5-7-15(26)17(28)9-13)31(2)20(14-6-8-16(27)18(29)10-14)25(12-30,21(24)32)23(34)36-4/h5-10,19-20H,11-12H2,1-4H3/t19-,20+,24-,25+
SMILES: C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)[N+](=O)[O-]
InChI: InChI=1S/C19H19NO9/c21-9-14-16(23)17(24)18(25)19(29-14)28-13-7-3-11(4-8-13)15(22)10-1-5-12(6-2-10)20(26)27/h1-8,14,16-19,21,23-25H,9H2/t14-,16-,17+,18-,19-/m1/s1
SMILES: CC(C)[C@@H]1C[C@H](N([C@@H]1C2=CC=C(C=C2)OC)C(=O)OC(C)(C)C)[C@@H]3C[C@H](C(=O)O3)C(C)(C)O
InChI: InChI=1S/C26H39NO6/c1-15(2)18-13-20(21-14-19(23(28)32-21)26(6,7)30)27(24(29)33-25(3,4)5)22(18)16-9-11-17(31-8)12-10-16/h9-12,15,18-22,30H,13-14H2,1-8H3/t18-,19+,20-,21-,22+/m0/s1
SMILES: C[C@@H]1CC(=O)[C@@H]([C@@H]1C[N+](=O)[O-])CC(=O)OCC(=O)NC2=CC=C(C=C2)N(C)C
InChI: InChI=1S/C19H25N3O6/c1-12-8-17(23)15(16(12)10-22(26)27)9-19(25)28-11-18(24)20-13-4-6-14(7-5-13)21(2)3/h4-7,12,15-16H,8-11H2,1-3H3,(H,20,24)/t12-,15-,16-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2C(=O)NC)CCC4=C3C=CC(=C4)OS(=O)(=O)N
InChI: InChI=1S/C20H26N2O4S/c1-20-10-9-15-14-6-4-13(26-27(21,24)25)11-12(14)3-5-16(15)17(20)7-8-18(20)19(23)22-2/h4,6,8,11,15-17H,3,5,7,9-10H2,1-2H3,(H,22,23)(H2,21,24,25)/t15-,16-,17+,20+/m1/s1
SMILES: CC(C)[Si](C(C)C)(C(C)C)O[C@@H]1[C@@H](N(C1=O)C2=CC=C(C=C2)OC)C3=CC=CC=C3
InChI: InChI=1S/C25H35NO3Si/c1-17(2)30(18(3)4,19(5)6)29-24-23(20-11-9-8-10-12-20)26(25(24)27)21-13-15-22(28-7)16-14-21/h8-19,23-24H,1-7H3/t23-,24+/m0/s1
SMILES: C1CC[C@@H]2[C@@H](C1)CSC3=CC=CC=C3[C@H]2NC(=O)CCCN4CCN(CC4)C5=CC=C(C=C5)F
InChI: InChI=1S/C28H36FN3OS/c29-22-11-13-23(14-12-22)32-18-16-31(17-19-32)15-5-10-27(33)30-28-24-7-2-1-6-21(24)20-34-26-9-4-3-8-25(26)28/h3-4,8-9,11-14,21,24,28H,1-2,5-7,10,15-20H2,(H,30,33)/t21-,24+,28-/m0/s1
SMILES: C1[C@@H]([C@H]2CO[C@H]3NC(=O)/C(=N\C(=N)N)/N3[C@@H]1O2)O
InChI: InChI=1S/C9H13N5O4/c10-8(11)12-6-7(16)13-9-14(6)5-1-3(15)4(18-5)2-17-9/h3-5,9,15H,1-2H2,(H3,10,11)(H,13,16)/b12-6+/t3-,4+,5+,9-/m0/s1
SMILES: COC(=O)C1=CC(=CC(=C1)NC(=O)C[C@@H]2C(=O)N[C@H]3CCCC[C@H]3[NH2+]2)C(=O)OC
InChI: InChI=1S/C20H25N3O6/c1-28-19(26)11-7-12(20(27)29-2)9-13(8-11)21-17(24)10-16-18(25)23-15-6-4-3-5-14(15)22-16/h7-9,14-16,22H,3-6,10H2,1-2H3,(H,21,24)(H,23,25)/p+1/t14-,15+,16-/m1/s1
SMILES: COC1=CC(=CC(=C1)C(C(=O)C2=CC=CC=C2)OC(=O)[C@H]3CCCC[C@H]3C(=O)OC)OC
InChI: InChI=1S/C25H28O7/c1-29-18-13-17(14-19(15-18)30-2)23(22(26)16-9-5-4-6-10-16)32-25(28)21-12-8-7-11-20(21)24(27)31-3/h4-6,9-10,13-15,20-21,23H,7-8,11-12H2,1-3H3/t20-,21+,23?/m1/s1
SMILES: CCC(=O)C(=O)N(CC1=CC2=C(C=C1)OCO2)[C@@H]3CC(=C[C@@H]([C@H]3O)OC4=C(C=C(C=C4I)CO)OC)C(=O)NCCO
InChI: InChI=1S/C29H33IN2O10/c1-3-21(35)29(38)32(13-16-4-5-22-23(9-16)41-15-40-22)20-11-18(28(37)31-6-7-33)12-24(26(20)36)42-27-19(30)8-17(14-34)10-25(27)39-2/h4-5,8-10,12,20,24,26,33-34,36H,3,6-7,11,13-15H2,1-2H3,(H,31,37)/t20-,24+,26+/m1/s1
SMILES: CN1[C@@H]2CCC1CC[C@H]2OC(=O)C3C4=CC=CC=C4CCC5=CC=CC=C35
InChI: InChI=1S/C24H27NO2/c1-25-18-12-14-21(25)22(15-13-18)27-24(26)23-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)23/h2-9,18,21-23H,10-15H2,1H3/t18?,21-,22-/m1/s1
SMILES: CCOC(=O)C1=C(SC(=C1C)C)NC(=O)[C@H]2[C@H]3C[C@@H]([C@@H]2C(=O)O)C=C3
InChI: InChI=1S/C18H21NO5S/c1-4-24-18(23)12-8(2)9(3)25-16(12)19-15(20)13-10-5-6-11(7-10)14(13)17(21)22/h5-6,10-11,13-14H,4,7H2,1-3H3,(H,19,20)(H,21,22)/t10-,11+,13+,14+/m1/s1
SMILES: C1[C@H]([C@@H](C2=C(O1)C=CC(=C2)OCC3=NC4=CC=CC=C4C=C3)O)CC5=CN=CC=C5
InChI: InChI=1S/C25H22N2O3/c28-25-19(12-17-4-3-11-26-14-17)15-30-24-10-9-21(13-22(24)25)29-16-20-8-7-18-5-1-2-6-23(18)27-20/h1-11,13-14,19,25,28H,12,15-16H2/t19-,25+/m1/s1
SMILES: C1[C@@H]([C@H](C2=CC=CC=C21)NC(=O)C3=CN=CC=C3)NC(=O)C4=CC5=C(N4)C(=C(S5)Cl)Cl
InChI: InChI=1S/C22H16Cl2N4O2S/c23-17-19-16(31-20(17)24)9-15(26-19)22(30)27-14-8-11-4-1-2-6-13(11)18(14)28-21(29)12-5-3-7-25-10-12/h1-7,9-10,14,18,26H,8H2,(H,27,30)(H,28,29)/t14-,18-/m0/s1
SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O.C(CO)N
InChI: InChI=1S/C30H48O5.C2H7NO/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6;3-1-2-4/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35);4H,1-3H2/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+;/m1./s1
SMILES: CC(C)CC(=O)O[C@H]1[C@@H]([C@H]([C@H](O[C@H]1O[C@H]2C[C@H]([C@H]3CC[C@]45C[C@@H](CC[C@H]4[C@]3(C2)C)C(=C)[C@@H]5O)C(=O)O)CO)OS(=O)(=O)[O-])OS(=O)(=O)[O-].[K+].[K+]
InChI: InChI=1S/C30H46O16S2.2K/c1-14(2)9-22(32)44-25-24(46-48(39,40)41)23(45-47(36,37)38)20(13-31)43-28(25)42-17-10-18(27(34)35)19-7-8-30-11-16(15(3)26(30)33)5-6-21(30)29(19,4)12-17;;/h14,16-21,23-26,28,31,33H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2/t16-,17+,18-,19-,20-,21+,23+,24-,25+,26+,28-,29+,30+;;/m1../s1
SMILES: C1C=C[C@@H]2[C@@H]1[C@@H](NC3=C2C=C(C=C3)C(=O)OC4=CC5=CC=CC=C5C=C4)C(=O)[O-]
InChI: InChI=1S/C24H19NO4/c26-23(27)22-19-7-3-6-18(19)20-13-16(9-11-21(20)25-22)24(28)29-17-10-8-14-4-1-2-5-15(14)12-17/h1-6,8-13,18-19,22,25H,7H2,(H,26,27)/p-1/t18-,19-,22-/m1/s1
SMILES: COC1=CC2=C(C=C1)N[C@@H]([C@H]3[C@@H]2OCC3)C4=CC=CO4
InChI: InChI=1S/C16H17NO3/c1-18-10-4-5-13-12(9-10)16-11(6-8-20-16)15(17-13)14-3-2-7-19-14/h2-5,7,9,11,15-17H,6,8H2,1H3/t11-,15-,16-/m0/s1
SMILES: CCOC1=CC2=C(C(=C1)[N+](=O)[O-])N[C@H]([C@H]3[C@@H]2[C@@H]([C@@H](C3)SC4=CC=CC=C4[N+](=O)[O-])Cl)C5=CC=CC=C5Cl
InChI: InChI=1S/C26H23Cl2N3O5S/c1-2-36-14-11-16-23-17(13-22(24(23)28)37-21-10-6-5-9-19(21)30(32)33)25(15-7-3-4-8-18(15)27)29-26(16)20(12-14)31(34)35/h3-12,17,22-25,29H,2,13H2,1H3/t17-,22-,23-,24-,25+/m1/s1
SMILES: CN1C(=O)[C@@H]2[C@@H](N(O[C@@H]2C1=O)CC(=O)N)C3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1S/C14H14N4O6/c1-16-13(20)10-11(7-2-4-8(5-3-7)18(22)23)17(6-9(15)19)24-12(10)14(16)21/h2-5,10-12H,6H2,1H3,(H2,15,19)/t10-,11+,12+/m1/s1
SMILES: C[C@H]1CN(CC[C@H]1N(C2=CC=CC=C2OC)C(=O)C3=CC=CO3)CCC4=CC=CC=C4
InChI: InChI=1S/C26H30N2O3/c1-20-19-27(16-14-21-9-4-3-5-10-21)17-15-22(20)28(26(29)25-13-8-18-31-25)23-11-6-7-12-24(23)30-2/h3-13,18,20,22H,14-17,19H2,1-2H3/t20-,22+/m0/s1
SMILES: C1CN(CCN1CC2=CC3=C(C=C2)OCO3)CN4C(=O)[C@@H]5CC=CC[C@H]5C4=O
InChI: InChI=1S/C21H25N3O4/c25-20-16-3-1-2-4-17(16)21(26)24(20)13-23-9-7-22(8-10-23)12-15-5-6-18-19(11-15)28-14-27-18/h1-2,5-6,11,16-17H,3-4,7-10,12-14H2/t16-,17-/m1/s1
SMILES: CC(C)N(C(C)C)[P+]12C([C@]3([C@H](C3(N1C4CCCCC4)C5=CC=C(C=C5)OC)C(=N2)C(C)(C)C)C(=O)OC)(C)C(=O)OC.[I-]
InChI: InChI=1S/C33H51N3O5P.HI/c1-21(2)35(22(3)4)42-31(8,28(37)40-10)32(29(38)41-11)26(27(34-42)30(5,6)7)33(32,23-17-19-25(39-9)20-18-23)36(42)24-15-13-12-14-16-24;/h17-22,24,26H,12-16H2,1-11H3;1H/q+1;/p-1/t26-,31?,32+,33?,42?;/m1./s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CN(CCC3=CC=CS3)C[C@@H](CO)O)O)C4=C(C=C(C[C@H](CC1)O)C=C4)C(=O)C5=CC(=C(C=C5)F)F)C
InChI: InChI=1S/C38H47F2NO5S/c1-25-5-3-15-37(2)33(13-16-38(37,46)24-41(22-29(44)23-42)17-14-30-6-4-18-47-30)31-11-8-26(19-28(43)10-7-25)20-32(31)36(45)27-9-12-34(39)35(40)21-27/h4-6,8-9,11-12,18,20-21,28-29,33,42-44,46H,3,7,10,13-17,19,22-24H2,1-2H3/t28-,29-,33-,37-,38+/m0/s1
SMILES: C1[C@H]([C@@H]([C@@H]2[C@H]1OC(=O)C2)CC[C@H](COC3=CC=CC(=C3)C(F)(F)F)O)O
InChI: InChI=1S/C18H21F3O5/c19-18(20,21)10-2-1-3-12(6-10)25-9-11(22)4-5-13-14-7-17(24)26-16(14)8-15(13)23/h1-3,6,11,13-16,22-23H,4-5,7-9H2/t11-,13-,14-,15-,16+/m1/s1
SMILES: C[C@]12CCC3C(C1CC[C@@H]2CC(=O)NCC4=CC=NC=C4)CCC5[C@@]3(C=CC(=O)N5C)C
InChI: InChI=1S/C27H37N3O2/c1-26-12-8-22-20(5-7-23-27(22,2)13-9-25(32)30(23)3)21(26)6-4-19(26)16-24(31)29-17-18-10-14-28-15-11-18/h9-11,13-15,19-23H,4-8,12,16-17H2,1-3H3,(H,29,31)/t19-,20?,21?,22?,23?,26-,27-/m1/s1
SMILES: COC1=C2C3=C(CN(CC[C@]34C=CC(=O)C[C@@H]4O2)C(=O)C(F)(F)F)C=C1
InChI: InChI=1S/C18H16F3NO4/c1-25-12-3-2-10-9-22(16(24)18(19,20)21)7-6-17-5-4-11(23)8-13(17)26-15(12)14(10)17/h2-5,13H,6-9H2,1H3/t13-,17-/m0/s1
SMILES: C[C@]12CC=C3C4=C(CC[C@]3(C1CC[C@@H]2O)C=C)C=C(C=C4)O
InChI: InChI=1S/C20H24O2/c1-3-20-11-8-13-12-14(21)4-5-15(13)16(20)9-10-19(2)17(20)6-7-18(19)22/h3-5,9,12,17-18,21-22H,1,6-8,10-11H2,2H3/t17?,18-,19-,20+/m0/s1
SMILES: CC(C)(C)CNC1=C(C=C(C=C1)C(F)(F)F)C(=O)NCC(=O)N[C@H]2CCCC[C@H]2CS(=O)(=O)C3=CC=C(C=C3)SC
InChI: InChI=1S/C29H38F3N3O4S2/c1-28(2,3)18-34-25-14-9-20(29(30,31)32)15-23(25)27(37)33-16-26(36)35-24-8-6-5-7-19(24)17-41(38,39)22-12-10-21(40-4)11-13-22/h9-15,19,24,34H,5-8,16-18H2,1-4H3,(H,33,37)(H,35,36)/t19-,24-/m0/s1
SMILES: CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3C[C@H]5[C@]2(C1)O5)CC[C@@H]4C6(OCCO6)C)C)C
InChI: InChI=1S/C25H38O5/c1-15(26)29-16-7-10-23(3)19-8-9-22(2)18(17(19)13-21-25(23,14-16)30-21)5-6-20(22)24(4)27-11-12-28-24/h16-21H,5-14H2,1-4H3/t16-,17-,18-,19-,20-,21-,22-,23+,25-/m0/s1
SMILES: CC1=CC2=C(C(=C1)OC)C3=C(C=C(C=C3OC)C)O[C@@H]([C@H](O2)CI)CI
InChI: InChI=1S/C20H22I2O4/c1-11-5-13(23-3)19-15(7-11)25-17(9-21)18(10-22)26-16-8-12(2)6-14(24-4)20(16)19/h5-8,17-18H,9-10H2,1-4H3/t17-,18-/m1/s1
SMILES: CC1=CC2=C(C=C1)N(C=C2)C[C@@H]3C/C=C/[C@@H]([C@@H](C(=O)NC4(CCCCC4)C(=O)N[C@H](C(=O)NC3)CC(=O)N)CC(=O)O)C5=CC=C(C=C5)C(C(=O)O)C(=O)O
InChI: InChI=1S/C40H47N5O10/c1-23-8-13-31-27(18-23)14-17-45(31)22-24-6-5-7-28(25-9-11-26(12-10-25)34(37(51)52)38(53)54)29(19-33(47)48)35(49)44-40(15-3-2-4-16-40)39(55)43-30(20-32(41)46)36(50)42-21-24/h5,7-14,17-18,24,28-30,34H,2-4,6,15-16,19-22H2,1H3,(H2,41,46)(H,42,50)(H,43,55)(H,44,49)(H,47,48)(H,51,52)(H,53,54)/b7-5+/t24-,28-,29+,30+/m1/s1
SMILES: C1=CC(=CC(=C1)C#CCNC(=O)COCC(=O)NCCCO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C#CCNC(=O)COCC(=O)NCCCO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI: InChI=1S/C38H54N4O18/c43-17-25-31(49)33(51)35(53)37(59-25)57-14-4-12-41-29(47)21-55-19-27(45)39-10-2-8-23-6-1-7-24(16-23)9-3-11-40-28(46)20-56-22-30(48)42-13-5-15-58-38-36(54)34(52)32(50)26(18-44)60-38/h1,6-7,16,25-26,31-38,43-44,49-54H,4-5,10-15,17-22H2,(H,39,45)(H,40,46)(H,41,47)(H,42,48)/t25-,26-,31-,32-,33+,34+,35+,36+,37+,38+/m1/s1
SMILES: CN(CC#CC1=CC2=C(C=C1)NC(=O)[C@@]23[C@H]([C@@H]4C(=O)O[C@H]([C@H](N4[C@H]3C5=CC=C(C=C5)OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)NCC8=NC9=CC=CC=C9N8)CC1=CC=CC=C1
InChI: InChI=1S/C54H48N6O6/c1-59(34-36-14-5-2-6-15-36)29-13-16-35-23-28-42-41(32-35)54(53(64)58-42)46(51(62)55-33-45-56-43-21-11-12-22-44(43)57-45)48-52(63)66-49(38-19-9-4-10-20-38)47(37-17-7-3-8-18-37)60(48)50(54)39-24-26-40(27-25-39)65-31-30-61/h2-12,14-15,17-28,32,46-50,61H,29-31,33-34H2,1H3,(H,55,62)(H,56,57)(H,58,64)/t46-,47-,48-,49+,50+,54-/m1/s1
SMILES: C[C@@H]1CC(=O)C=C([C@@]1(C)CC/C(=C/CC/C(=C/CO[Si](C2=CC=CC=C2)(C3=CC=CC=C3)C(C)(C)C)/C)/C)OC
InChI: InChI=1S/C36H50O3Si/c1-28(22-24-36(7)30(3)26-31(37)27-34(36)38-8)16-15-17-29(2)23-25-39-40(35(4,5)6,32-18-11-9-12-19-32)33-20-13-10-14-21-33/h9-14,16,18-21,23,27,30H,15,17,22,24-26H2,1-8H3/b28-16+,29-23+/t30-,36+/m1/s1
SMILES: C[C@@H](CCC(=O)OC)[C@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CCCC4)C)O)O)C
InChI: InChI=1S/C25H42O4/c1-15(8-11-20(26)29-4)16-9-10-17-21-18(12-14-25(16,17)3)24(2)13-6-5-7-19(24)22(27)23(21)28/h15-19,21-23,27-28H,5-14H2,1-4H3/t15-,16+,17+,18-,19-,21+,22+,23-,24+,25+/m0/s1
SMILES: C[C@H](CCCC(=O)C)[C@@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)O)C)C
InChI: InChI=1S/C26H42O2/c1-17(6-5-7-18(2)27)22-10-11-23-21-9-8-19-16-20(28)12-14-25(19,3)24(21)13-15-26(22,23)4/h8,17,20-24,28H,5-7,9-16H2,1-4H3/t17-,20-,21+,22+,23-,24+,25+,26-/m1/s1
SMILES: C/C=C/1\C[NH+]2CC[C@@]34[C@@H]2C[C@@H]1[C@@H]([C@@H]3NC5=CC=CC=C45)C
InChI: InChI=1S/C19H24N2/c1-3-13-11-21-9-8-19-15-6-4-5-7-16(15)20-18(19)12(2)14(13)10-17(19)21/h3-7,12,14,17-18,20H,8-11H2,1-2H3/p+1/b13-3+/t12-,14+,17-,18-,19+/m0/s1
SMILES: CCC(=O)OC1=C2C3=C(CC4C5[C@]3(CCN4C)[C@@H](O2)[C@H](C=C5)OC(=O)C)C=C1
InChI: InChI=1S/C22H25NO5/c1-4-18(25)27-16-7-5-13-11-15-14-6-8-17(26-12(2)24)21-22(14,9-10-23(15)3)19(13)20(16)28-21/h5-8,14-15,17,21H,4,9-11H2,1-3H3/t14?,15?,17-,21-,22-/m0/s1
SMILES: C1C[C@H]2C[C@H]1C[C@@H]2CC(=O)NC3=CC=C(C=C3)OC4=CC=CC=C4
InChI: InChI=1S/C21H23NO2/c23-21(14-17-13-15-6-7-16(17)12-15)22-18-8-10-20(11-9-18)24-19-4-2-1-3-5-19/h1-5,8-11,15-17H,6-7,12-14H2,(H,22,23)/t15-,16-,17+/m0/s1
SMILES: CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C34H48O10/c1-18(2)24-15-23-11-12-28-33(7,8)13-10-14-34(28,9)25(23)16-26(24)43-32-31(42-22(6)38)30(41-21(5)37)29(40-20(4)36)27(44-32)17-39-19(3)35/h15-16,18,27-32H,10-14,17H2,1-9H3/t27-,28+,29-,30+,31-,32-,34-/m1/s1
SMILES: COC1=NC2=C(C=CC=C2Cl)C(=C1)O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCC[C@@H](CC(=O)N4C3)NC(=O)OC6CCCC6)C(=O)O
InChI: InChI=1S/C34H41ClN4O8/c1-45-28-17-27(24-13-8-14-25(35)30(24)37-28)46-23-16-26-31(41)38-34(32(42)43)18-20(34)9-4-2-3-5-10-21(15-29(40)39(26)19-23)36-33(44)47-22-11-6-7-12-22/h4,8-9,13-14,17,20-23,26H,2-3,5-7,10-12,15-16,18-19H2,1H3,(H,36,44)(H,38,41)(H,42,43)/b9-4-/t20-,21+,23-,26+,34-/m1/s1
SMILES: COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)OC5=NN=C(C6=CC=CC=C65)O[C@@H]([C@H]7C[C@@H]8CC[N+]7(C[C@@H]8C=C)CC9=CC=CC=C9)C1=C2C=C(C=CC2=NC=C1)OC
InChI: InChI=1S/C55H57N6O4/c1-5-36-32-60-26-22-38(36)28-50(60)52(42-20-24-56-48-18-16-40(62-3)30-46(42)48)64-54-44-14-10-11-15-45(44)55(59-58-54)65-53(43-21-25-57-49-19-17-41(63-4)31-47(43)49)51-29-39-23-27-61(51,34-37(39)6-2)33-35-12-8-7-9-13-35/h5-21,24-25,30-31,36-39,50-53H,1-2,22-23,26-29,32-34H2,3-4H3/q+1/t36-,37-,38-,39-,50+,51+,52+,53+,61?/m0/s1
SMILES: CC1=CC=C(C=C1)N2CCN(CC2)CCCC(=O)N[C@@H]3[C@@H]4CCCC[C@H]4CSC5=CC=CC=C35
InChI: InChI=1S/C29H39N3OS/c1-22-12-14-24(15-13-22)32-19-17-31(18-20-32)16-6-11-28(33)30-29-25-8-3-2-7-23(25)21-34-27-10-5-4-9-26(27)29/h4-5,9-10,12-15,23,25,29H,2-3,6-8,11,16-21H2,1H3,(H,30,33)/t23-,25+,29+/m0/s1
SMILES: C[C@@]12CC[C@@H]3[C@H](CC3(C)C)C(=CC4=CC=C(C=C4)C(=O)O[C@@H]5CC(=C[C@@H]6[C@H]5OC(O6)(C7=CC=CC=C7)C8=CC=CC=C8)C(=O)N9CCC[C@@H]9C(=O)N[C@@H](CCC(=O)OC(C)(C)C)CO)CCC1O2
InChI: InChI=1S/C56H68N2O10/c1-53(2,3)67-48(60)26-24-41(34-59)57-50(61)44-18-13-29-58(44)51(62)38-31-45(49-46(32-38)65-56(68-49,39-14-9-7-10-15-39)40-16-11-8-12-17-40)64-52(63)36-21-19-35(20-22-36)30-37-23-25-47-55(6,66-47)28-27-43-42(37)33-54(43,4)5/h7-12,14-17,19-22,30,32,41-47,49,59H,13,18,23-29,31,33-34H2,1-6H3,(H,57,61)/t41-,42+,43+,44+,45+,46+,47?,49-,55+/m0/s1
SMILES: COCCOC(=O)N1C2=C(C=C(C=C2)C#CC3(CCCCCC3)O)[C@]4(C1=O)[C@@H]([C@H]5C(=O)O[C@@H]([C@@H](N5[C@@H]4C6=CC=C(C=C6)O)C7=CC=CC=C7)C8=CC=CC=C8)C(=O)O
InChI: InChI=1S/C46H44N2O10/c1-56-26-27-57-44(54)47-35-21-16-29(22-25-45(55)23-10-2-3-11-24-45)28-34(35)46(43(47)53)36(41(50)51)38-42(52)58-39(31-14-8-5-9-15-31)37(30-12-6-4-7-13-30)48(38)40(46)32-17-19-33(49)20-18-32/h4-9,12-21,28,36-40,49,55H,2-3,10-11,23-24,26-27H2,1H3,(H,50,51)/t36-,37-,38-,39+,40+,46-/m0/s1
SMILES: C1=NC2=C(N=C(N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)NCC(CNC4=C5C(=NC(=N4)N)N(C=N5)[C@@H]6[C@H]([C@H]([C@@H](O6)CO)O)O)O
InChI: InChI=1S/C23H32N12O9/c24-22-30-16(10-18(32-22)34(5-28-10)20-14(41)12(39)8(3-36)43-20)26-1-7(38)2-27-17-11-19(33-23(25)31-17)35(6-29-11)21-15(42)13(40)9(4-37)44-21/h5-9,12-15,20-21,36-42H,1-4H2,(H3,24,26,30,32)(H3,25,27,31,33)/t7?,8-,9+,12-,13+,14-,15+,20-,21+
SMILES: COC1=C2C3=C(C[C@@H]4[C@H]5[C@]3(CCN4CC=C)[C@@H](O2)[C@H](C=C5)O)C=C1.Br
InChI: InChI=1S/C20H23NO3.BrH/c1-3-9-21-10-8-20-13-5-6-15(22)19(20)24-18-16(23-2)7-4-12(17(18)20)11-14(13)21;/h3-7,13-15,19,22H,1,8-11H2,2H3;1H/t13-,14+,15-,19-,20-;/m0./s1
SMILES: C[C@@H](CCCC(C)(C)O)C1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C.C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(=C)C4=CC(=O)C=C[C@]34C
InChI: InChI=1S/C27H44O3.C20H24O2/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20;1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3;6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/b21-11+;/t18-,22?,23-,24+,25+,27+;14-,15-,16-,19+,20-/m00/s1
SMILES: COC1=CC=C(C=C1)COC(=O)C2=C3[C@H]4CC5=CC=CC=C5[C@H]4[C@@H]3S[C@H]6N2C(=O)[C@H]6NC(=O)CC7=CC=CC=C7
InChI: InChI=1S/C32H28N2O5S/c1-38-21-13-11-19(12-14-21)17-39-32(37)28-26-23-16-20-9-5-6-10-22(20)25(23)29(26)40-31-27(30(36)34(28)31)33-24(35)15-18-7-3-2-4-8-18/h2-14,23,25,27,29,31H,15-17H2,1H3,(H,33,35)/t23-,25+,27+,29-,31+/m0/s1
SMILES: C[C@]\1(CC[C@H]([C@@H](/C1=C\OC)CN2C=NC=N2)COC3=CC=C(C=C3)OC(F)(F)F)CCSC4=NC=CC=N4
InChI: InChI=1S/C26H30F3N5O3S/c1-25(10-13-38-24-31-11-3-12-32-24)9-8-19(22(23(25)16-35-2)14-34-18-30-17-33-34)15-36-20-4-6-21(7-5-20)37-26(27,28)29/h3-7,11-12,16-19,22H,8-10,13-15H2,1-2H3/b23-16+/t19-,22-,25-/m0/s1
SMILES: C1=CC=C(C=C1)C2=C3C4=C5C(=CC=C4)[C@@H]6C7=CC=CC=C7[C@@]5(C3=C(C=C2)C8=CC=CC=C8)[C@H]9[C@@]6(C(=O)OC9=O)Br
InChI: InChI=1S/C36H21BrO3/c37-36-30-24-14-7-8-17-27(24)35(32(36)33(38)40-34(36)39)29-25(15-9-16-26(29)30)28-22(20-10-3-1-4-11-20)18-19-23(31(28)35)21-12-5-2-6-13-21/h1-19,30,32H/t30-,32-,35+,36-/m0/s1
SMILES: C[C@@H]1[C@H](C=C([C@@H]([C@@H]1O)C)S(=O)(=O)C2=CC=CC=C2)OCC3=CC=CC=C3
InChI: InChI=1S/C21H24O4S/c1-15-19(25-14-17-9-5-3-6-10-17)13-20(16(2)21(15)22)26(23,24)18-11-7-4-8-12-18/h3-13,15-16,19,21-22H,14H2,1-2H3/t15-,16+,19+,21-/m1/s1
SMILES: CCN1C[C@@]2(CCC(C34[C@@H]2CC([C@H]31)[C@]5(CC[C@H]6CC4C5C6OCC7=CC=CC=C7)O)OCC8=CC=CC=C8)C
InChI: InChI=1S/C35H45NO3/c1-3-36-22-33(2)16-15-29(38-20-23-10-6-4-7-11-23)35-26-18-25-14-17-34(37,27(32(35)36)19-28(33)35)30(26)31(25)39-21-24-12-8-5-9-13-24/h4-13,25-32,37H,3,14-22H2,1-2H3/t25-,26?,27?,28+,29?,30?,31?,32+,33-,34-,35?/m0/s1
SMILES: C[NH+](C)CC(=O)N(C[C@@H]1C[C@H]2C[C@@H]1C=C2)CC3=CC4=C(C=C3)OCO4
InChI: InChI=1S/C20H26N2O3/c1-21(2)12-20(23)22(11-17-8-14-3-5-16(17)7-14)10-15-4-6-18-19(9-15)25-13-24-18/h3-6,9,14,16-17H,7-8,10-13H2,1-2H3/p+1/t14-,16+,17+/m1/s1
SMILES: CC(C)[C@H]1CC[C@]([C@@H]2C1=C[C@@](CC2)(C)O)(C)[N+]#[C-]
InChI: InChI=1S/C16H25NO/c1-11(2)12-6-9-16(4,17-5)14-7-8-15(3,18)10-13(12)14/h10-12,14,18H,6-9H2,1-4H3/t12-,14+,15+,16+/m1/s1
SMILES: C1CS(=O)(=O)[C@@H]2[C@H]1[C@@H]3[C@H]2C(=O)N(C3=O)N
InChI: InChI=1S/C8H10N2O4S/c9-10-7(11)4-3-1-2-15(13,14)6(3)5(4)8(10)12/h3-6H,1-2,9H2/t3-,4-,5-,6-/m1/s1
SMILES: CC[C@H]([C@H](/C=C/[C@@]1([C@H](O[C@H](O1)C2=CC=C(C=C2)O[Si](C)(C)C(C)(C)C)CC=C)CCOC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)O[Si](CC)(CC)CC)C(=O)N6[C@@H](COC6=O)CC7=CC=CC=C7
InChI: InChI=1S/C62H79NO8Si2/c1-11-28-56-61(69-58(68-56)48-37-39-53(40-38-48)70-72(9,10)60(6,7)8,43-44-67-62(49-31-22-17-23-32-49,50-33-24-18-25-34-50)51-35-26-19-27-36-51)42-41-55(71-73(13-3,14-4)15-5)54(12-2)57(64)63-52(46-66-59(63)65)45-47-29-20-16-21-30-47/h11,16-27,29-42,52,54-56,58H,1,12-15,28,43-46H2,2-10H3/b42-41+/t52-,54-,55+,56-,58-,61+/m1/s1
SMILES: COC1=CC=C(C2=CC=CC=C21)[C@@H]3[C@@H](C(=N)SC(=C3C#N)N)C#N
InChI: InChI=1S/C18H14N4OS/c1-23-15-7-6-12(10-4-2-3-5-11(10)15)16-13(8-19)17(21)24-18(22)14(16)9-20/h2-7,13,16,21H,22H2,1H3/t13-,16+/m0/s1
SMILES: C1CC(=O)N2C3=CC=CC=C3C4=C2[C@@H]1C[C@H]5[C@@H]4CN(CC5)CC6=CC=CC=C6
InChI: InChI=1S/C25H26N2O/c28-23-11-10-19-14-18-12-13-26(15-17-6-2-1-3-7-17)16-21(18)24-20-8-4-5-9-22(20)27(23)25(19)24/h1-9,18-19,21H,10-16H2/t18-,19-,21-/m0/s1