EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CCOC(=O)C1=C(OC(=C1)[C@H]2[C@@H]([C@@H](C[S+]2C)O)O)C
InChI: InChI=1S/C13H19O5S/c1-4-17-13(16)8-5-10(18-7(8)2)12-11(15)9(14)6-19(12)3/h5,9,11-12,14-15H,4,6H2,1-3H3/q+1/t9-,11-,12+,19?/m1/s1
SMILES: CC1=CC=CC=C1N2C(=O)[C@H]3[C@@H](C2=O)C4(C5=CC=CC=C5C3C6=CC=CC=C64)C(=O)C
InChI: InChI=1S/C27H21NO3/c1-15-9-3-8-14-21(15)28-25(30)23-22-17-10-4-6-12-19(17)27(16(2)29,24(23)26(28)31)20-13-7-5-11-18(20)22/h3-14,22-24H,1-2H3/t22?,23-,24+,27?/m1/s1
SMILES: C[C@H]1[C@H]([C@H]([C@@H](C(O1)OC(=O)C)OCC2=CC=C(C=C2)Cl)OCC3=CC=C(C=C3)Cl)OCC4=CC=C(C=C4)Cl
InChI: InChI=1S/C29H29Cl3O6/c1-18-26(34-15-20-3-9-23(30)10-4-20)27(35-16-21-5-11-24(31)12-6-21)28(29(37-18)38-19(2)33)36-17-22-7-13-25(32)14-8-22/h3-14,18,26-29H,15-17H2,1-2H3/t18-,26+,27+,28-,29?/m0/s1
SMILES: C[C@@H]1CCCC[C@]12C(=O)N(C(=O)N2)[C@@H](C)C(=O)NC3=C(C=C(C=C3)F)Cl
InChI: InChI=1S/C18H21ClFN3O3/c1-10-5-3-4-8-18(10)16(25)23(17(26)22-18)11(2)15(24)21-14-7-6-12(20)9-13(14)19/h6-7,9-11H,3-5,8H2,1-2H3,(H,21,24)(H,22,26)/t10-,11+,18-/m1/s1
SMILES: C[C@H]1[C@H](CC([C@]2([C@H]1[C@@H]([C@@]34[C@H](/C=C\C[C@@H]([C@@H]2OC(=O)C)OC(=O)C)OC(=O)[C@@]3(O4)C)OC(=O)C)C)OC(=O)C)OC(=O)CCC=C
InChI: InChI=1S/C32H42O13/c1-9-10-14-25(37)43-22-15-24(40-18(4)34)30(7)26(16(22)2)28(42-20(6)36)32-23(44-29(38)31(32,8)45-32)13-11-12-21(39-17(3)33)27(30)41-19(5)35/h9,11,13,16,21-24,26-28H,1,10,12,14-15H2,2-8H3/b13-11-/t16-,21-,22-,23-,24?,26+,27-,28-,30-,31-,32-/m0/s1
SMILES: CC1=CC(=C(C(=C1)C)N([C@H]2[C@H]3CC[C@@]([C@H]2OC(=O)CC(=O)CCC(C4OCCO4)C(C)C)(C3(C)C)C)S(=O)(=O)C5=CC=CC=C5)C
InChI: InChI=1S/C37H51NO7S/c1-23(2)29(35-43-18-19-44-35)15-14-27(39)22-31(40)45-34-33(30-16-17-37(34,8)36(30,6)7)38(32-25(4)20-24(3)21-26(32)5)46(41,42)28-12-10-9-11-13-28/h9-13,20-21,23,29-30,33-35H,14-19,22H2,1-8H3/t29?,30-,33+,34+,37+/m1/s1
SMILES: CCCCCCCCCCCCOC(=O)N(CCC)[C@H]1CC(=NOCC2=CC=CC=C2)C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OC6=CC7=CC=CC=C7C=C6)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C60H80N2O8/c1-4-7-8-9-10-11-12-13-14-24-39-66-59(65)62(35-5-2)56-43-54(61-68-44-45-25-16-15-17-26-45)52-41-48(29-20-22-36-63)51(30-21-23-37-64)57-53-42-50(69-49-32-31-46-27-18-19-28-47(46)40-49)33-34-55(53)70-60(56,58(52)57)67-38-6-3/h6,15-19,25-28,31-34,40-42,48,51,56-58,63-64H,3-5,7-14,20-24,29-30,35-39,43-44H2,1-2H3/t48-,51+,56-,57+,58+,60+/m0/s1
SMILES: CC1([C@@H]([C@H](C2=C(O1)C=CC(=C2)C(F)(F)F)N(C)S(=O)(=O)C(F)(F)F)O)C
InChI: InChI=1S/C14H15F6NO4S/c1-12(2)11(22)10(21(3)26(23,24)14(18,19)20)8-6-7(13(15,16)17)4-5-9(8)25-12/h4-6,10-11,22H,1-3H3/t10-,11+/m0/s1
SMILES: CC1=CC=C(C=C1)C(=O)C[C@H]2CCC[C@H]2NC(=O)OC(C)(C)C
InChI: InChI=1S/C19H27NO3/c1-13-8-10-14(11-9-13)17(21)12-15-6-5-7-16(15)20-18(22)23-19(2,3)4/h8-11,15-16H,5-7,12H2,1-4H3,(H,20,22)/t15-,16-/m1/s1
SMILES: CC[C@@H](CC(=O)O)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
InChI: InChI=1S/C14H22N2O6/c1-3-9(6-12(18)19)22-11-5-8(14(20)21)4-10(15)13(11)16-7(2)17/h5,9-11,13H,3-4,6,15H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)/t9-,10-,11+,13+/m0/s1
SMILES: CC1=CC(=C(C(=C1)C)NC(=O)CSC2=C([C@H]([C@H]3C(=N2)CCCC3=O)C4=CC=CO4)C#N)C
InChI: InChI=1S/C25H25N3O3S/c1-14-10-15(2)24(16(3)11-14)28-21(30)13-32-25-17(12-26)22(20-8-5-9-31-20)23-18(27-25)6-4-7-19(23)29/h5,8-11,22-23H,4,6-7,13H2,1-3H3,(H,28,30)/t22-,23-/m0/s1
SMILES: C[C@@H]1CC(=C[C@H]([C@@H]1/C=N\N2C=NC3=C(C2=O)NC4=C3C=C(C=C4)OC)C)C
InChI: InChI=1S/C21H24N4O2/c1-12-7-13(2)17(14(3)8-12)10-23-25-11-22-19-16-9-15(27-4)5-6-18(16)24-20(19)21(25)26/h5-7,9-11,13-14,17,24H,8H2,1-4H3/b23-10-/t13-,14-,17+/m1/s1
SMILES: C[C@]1(C[C@H]2[C@H](C2(C)C)C[C@H]1OC(=O)[C@@](C)(C3=CC(=C(C=C3)C4=CC=CC=C4)F)F)O
InChI: InChI=1S/C25H28F2O3/c1-23(2)18-13-21(24(3,29)14-19(18)23)30-22(28)25(4,27)16-10-11-17(20(26)12-16)15-8-6-5-7-9-15/h5-12,18-19,21,29H,13-14H2,1-4H3/t18-,19+,21-,24-,25-/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)[C@@H](C)N(C)CC(=O)NC(C)(C)C
InChI: InChI=1S/C18H35N3O2/c1-12-9-8-10-15(13(12)2)19-17(23)14(3)21(7)11-16(22)20-18(4,5)6/h12-15H,8-11H2,1-7H3,(H,19,23)(H,20,22)/t12-,13+,14+,15+/m0/s1
SMILES: C[C@H]1CCCC[C@H]1[NH2+][C@@H](C)C(=O)NC2=CC3=C(C=C2)C(=O)C4=CC=CC=C4C3=O
InChI: InChI=1S/C24H26N2O3/c1-14-7-3-6-10-21(14)25-15(2)24(29)26-16-11-12-19-20(13-16)23(28)18-9-5-4-8-17(18)22(19)27/h4-5,8-9,11-15,21,25H,3,6-7,10H2,1-2H3,(H,26,29)/p+1/t14-,15-,21+/m0/s1
SMILES: CCCCCCCCCCCC(=O)N(CCC)[C@H]1CC(=NOCC)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)OCC5=CC=CC=C5F)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C51H75FN2O7/c1-5-9-10-11-12-13-14-15-16-27-48(57)54(30-6-2)47-36-45(53-60-8-4)42-34-38(23-19-21-31-55)41(25-20-22-32-56)49-43-35-40(58-37-39-24-17-18-26-44(39)52)28-29-46(43)61-51(47,50(42)49)59-33-7-3/h7,17-18,24,26,28-29,34-35,38,41,47,49-50,55-56H,3,5-6,8-16,19-23,25,27,30-33,36-37H2,1-2,4H3/t38-,41+,47-,49+,50+,51+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC4=CC=CC5=CC=CC=C54)CC[C@@H]6[C@@]3(CCC(=O)N6)C
InChI: InChI=1S/C29H36N2O2/c1-28-16-14-22-20(10-13-25-29(22,2)17-15-26(32)31-25)21(28)11-12-23(28)27(33)30-24-9-5-7-18-6-3-4-8-19(18)24/h3-9,20-23,25H,10-17H2,1-2H3,(H,30,33)(H,31,32)/t20-,21-,22-,23+,25+,28-,29+/m0/s1
SMILES: C1CC[NH+](CC1)[C@@H]2[C@H](C3=C(C=CC(=C3)Cl)NC2=O)C4=CC=CC=C4
InChI: InChI=1S/C20H21ClN2O/c21-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(20(24)22-17)23-11-5-2-6-12-23/h1,3-4,7-10,13,18-19H,2,5-6,11-12H2,(H,22,24)/p+1/t18-,19+/m0/s1
SMILES: C1C=C[C@@H]\2[C@H]1C/C2=N/NC3=CC=CC=C3[N+](=O)[O-]
InChI: InChI=1S/C13H13N3O2/c17-16(18)13-7-2-1-6-11(13)14-15-12-8-9-4-3-5-10(9)12/h1-3,5-7,9-10,14H,4,8H2/b15-12-/t9-,10-/m1/s1
SMILES: CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)S[C@@H]2[C@@H]([C@H]([C@@H]([C@H](S2)CO)O)O)O)O)O
InChI: InChI=1S/C13H24O9S2/c1-21-12-9(19)8(18)11(4(2-14)22-12)24-13-10(20)7(17)6(16)5(3-15)23-13/h4-20H,2-3H2,1H3/t4-,5-,6-,7+,8-,9-,10-,11-,12+,13-/m1/s1
SMILES: C[C@@]12CC[C@@H](C1(C)C)[C@H]3[C@@H]2O[C@@H](C3)O[C@@H](C4=CC=CC=C4)C(C)(C)C
InChI: InChI=1S/C23H34O2/c1-21(2,3)19(15-10-8-7-9-11-15)24-18-14-16-17-12-13-23(6,20(16)25-18)22(17,4)5/h7-11,16-20H,12-14H2,1-6H3/t16-,17+,18-,19-,20-,23-/m0/s1
SMILES: C1=CC(=CC=C1N[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O)OC(F)(F)F
InChI: InChI=1S/C13H16F3NO6/c14-13(15,16)23-7-3-1-6(2-4-7)17-12-11(21)10(20)9(19)8(5-18)22-12/h1-4,8-12,17-21H,5H2/t8-,9+,10+,11+,12+/m0/s1
SMILES: CCC1=CC=C(C=C1)[C@H]2[C@@H](C(=O)NC(=C2C#N)SCC3=CC=CC=C3)C(=O)OC
InChI: InChI=1S/C23H22N2O3S/c1-3-15-9-11-17(12-10-15)19-18(13-24)22(25-21(26)20(19)23(27)28-2)29-14-16-7-5-4-6-8-16/h4-12,19-20H,3,14H2,1-2H3,(H,25,26)/t19-,20+/m1/s1
SMILES: COC1=CC=CC(=C1[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)NC6=CC=C(C=C6)F)C7=CC=C(C=C7)Cl)C(=O)N(C4=O)C8=CC=C(C=C8)I)O
InChI: InChI=1S/C39H30ClFIN3O6/c1-51-31-4-2-3-30(46)33(31)34-26-17-18-27-32(37(49)44(35(27)47)25-15-11-23(42)12-16-25)28(26)19-29-36(48)45(43-24-13-9-22(41)10-14-24)38(50)39(29,34)20-5-7-21(40)8-6-20/h2-17,27-29,32,34,43,46H,18-19H2,1H3/t27-,28+,29-,32-,34+,39+/m0/s1
SMILES: C[C@H]1C[C@@]1(CC[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)C(C)C
InChI: InChI=1S/C30H50O/c1-19(2)30(18-21(30)4)16-11-20(3)25-9-10-26-24-8-7-22-17-23(31)12-14-28(22,5)27(24)13-15-29(25,26)6/h7,19-21,23-27,31H,8-18H2,1-6H3/t20-,21+,23+,24+,25-,26+,27+,28+,29-,30+/m1/s1
SMILES: C1=CC=C(C=C1)COC(=O)[C@H]2[C@@H](OS(=O)(=O)O2)C(=O)OCC3=CC=CC=C3
InChI: InChI=1S/C18H16O8S/c19-17(23-11-13-7-3-1-4-8-13)15-16(26-27(21,22)25-15)18(20)24-12-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16-/m1/s1
SMILES: C1=CC(=CC(=C1)Br)CO[C@@H]2[C@H]3[C@H]([C@H](C(=O)O3)OCC4=CC(=CC=C4)Br)OC2=O
InChI: InChI=1S/C20H16Br2O6/c21-13-5-1-3-11(7-13)9-25-17-15-16(28-19(17)23)18(20(24)27-15)26-10-12-4-2-6-14(22)8-12/h1-8,15-18H,9-10H2/t15-,16-,17-,18-/m1/s1
SMILES: CC1=C(C[C@H](C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C#CC2=CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)C=C=CC(C)(C)O[Si](C)(C)C(C)(C)C)C
InChI: InChI=1S/C45H80O3Si3/c1-33(23-21-29-44(12,13)48-51(19,20)43(9,10)11)38-27-28-39-35(24-22-30-45(38,39)14)25-26-36-31-37(46-49(15,16)41(3,4)5)32-40(34(36)2)47-50(17,18)42(6,7)8/h23-24,29,33,37-40H,22,27-28,30-32H2,1-20H3/t21?,33-,37-,38-,39+,40+,45-/m1/s1
SMILES: C[C@@H]1CCCC[C@H]1NC(=O)C2=CC=C(C=C2)S(=O)(=O)N(C)OC
InChI: InChI=1S/C16H24N2O4S/c1-12-6-4-5-7-15(12)17-16(19)13-8-10-14(11-9-13)23(20,21)18(2)22-3/h8-12,15H,4-7H2,1-3H3,(H,17,19)/t12-,15-/m1/s1
SMILES: CC1=CC=C(C=C1)CN2C(=O)[C@@H]3[C@@H](C2=O)C4(C(=O)C5=CC=CC=C5C4=O)O[C@H]3C6=CC=C(C=C6)C
InChI: InChI=1S/C29H23NO5/c1-16-7-11-18(12-8-16)15-30-27(33)22-23(28(30)34)29(35-24(22)19-13-9-17(2)10-14-19)25(31)20-5-3-4-6-21(20)26(29)32/h3-14,22-24H,15H2,1-2H3/t22-,23+,24+/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC)OC(=O)C)OC(=O)C)OCC2=CC=C(C=C2)OC
InChI: InChI=1S/C21H28O10/c1-12(22)27-11-17-18(28-10-15-6-8-16(25-4)9-7-15)19(29-13(2)23)20(30-14(3)24)21(26-5)31-17/h6-9,17-21H,10-11H2,1-5H3/t17-,18-,19+,20-,21+/m1/s1
SMILES: CC1(O[C@H]2[C@H](O[C@H]3[C@@H]([C@H]2O1)OC(O3)(C)C)COC(C)(CI)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)C
InChI: InChI=1S/C41H67IO16/c1-35(2,3)31(43)47-18-21-23(51-32(44)36(4,5)6)25(52-33(45)37(7,8)9)27(53-34(46)38(10,11)12)29(49-21)58-41(17,20-42)48-19-22-24-26(55-39(13,14)54-24)28-30(50-22)57-40(15,16)56-28/h21-30H,18-20H2,1-17H3/t21-,22-,23-,24+,25+,26+,27-,28-,29-,30-,41?/m1/s1
SMILES: CC1=C(C(=CC=C1)C)N2C(=O)[C@H]3[C@H]4C[C@@H]([C@@H]3C2=O)[C@@H]5[C@@H]4C(=NO5)C6=CC=C(C=C6)Cl
InChI: InChI=1S/C24H21ClN2O3/c1-11-4-3-5-12(2)21(11)27-23(28)17-15-10-16(18(17)24(27)29)22-19(15)20(26-30-22)13-6-8-14(25)9-7-13/h3-9,15-19,22H,10H2,1-2H3/t15-,16+,17+,18+,19+,22-/m1/s1
SMILES: C1[C@@H](N(C(=O)O1)[C@@H]2[C@H](N(C2=O)C(=S)NC3=CC=CC=C3Br)/C=C/C4=CN=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C26H21BrN4O3S/c27-19-10-4-5-11-20(19)29-25(35)31-21(13-12-17-7-6-14-28-15-17)23(24(31)32)30-22(16-34-26(30)33)18-8-2-1-3-9-18/h1-15,21-23H,16H2,(H,29,35)/b13-12+/t21-,22-,23-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N[C@H]([C@@H]2[C@H](CCCC2=O)SCC3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C27H29NO3S2/c1-20-15-17-23(18-16-20)33(30,31)28-27(22-11-6-3-7-12-22)26-24(29)13-8-14-25(26)32-19-21-9-4-2-5-10-21/h2-7,9-12,15-18,25-28H,8,13-14,19H2,1H3/t25-,26-,27-/m0/s1
SMILES: CC(=O)NC1=CC=C(C=C1)O[C@H]2CCN(C[C@H]2C3=CC=CC=C3)C
InChI: InChI=1S/C20H24N2O2/c1-15(23)21-17-8-10-18(11-9-17)24-20-12-13-22(2)14-19(20)16-6-4-3-5-7-16/h3-11,19-20H,12-14H2,1-2H3,(H,21,23)/t19-,20-/m0/s1
SMILES: C[C@H]1[C@H](O[C@](CC1C)([C@@H](C(=O)N[C@H]2[C@@H]3[C@@H]([C@H](C([C@H](O3)C[C@@H](CCCCC/C=C/C(=O)OC)O)(C)C)OC)OCO2)O)OC)C
InChI: InChI=1S/C32H55NO11/c1-19-17-32(40-8,44-21(3)20(19)2)27(36)29(37)33-30-26-25(41-18-42-30)28(39-7)31(4,5)23(43-26)16-22(34)14-12-10-9-11-13-15-24(35)38-6/h13,15,19-23,25-28,30,34,36H,9-12,14,16-18H2,1-8H3,(H,33,37)/b15-13+/t19?,20-,21-,22-,23-,25+,26+,27-,28-,30-,32-/m1/s1
SMILES: COCOC1=C(C=CC(=C1)OC)C(=O)[C@H]2[C@@H](O2)C3=CC(=C(C=C3)OC)OC
InChI: InChI=1S/C20H22O7/c1-22-11-26-16-10-13(23-2)6-7-14(16)18(21)20-19(27-20)12-5-8-15(24-3)17(9-12)25-4/h5-10,19-20H,11H2,1-4H3/t19-,20-/m0/s1
SMILES: CC(C1=CC=CC2=CC=CC=C21)N[C@@H]3CCCC[C@H]3NS(=O)(=O)C4=CC(=C(C=C4)Cl)Cl.Cl
InChI: InChI=1S/C24H26Cl2N2O2S.ClH/c1-16(19-10-6-8-17-7-2-3-9-20(17)19)27-23-11-4-5-12-24(23)28-31(29,30)18-13-14-21(25)22(26)15-18;/h2-3,6-10,13-16,23-24,27-28H,4-5,11-12H2,1H3;1H/t16?,23-,24-;/m1./s1
SMILES: CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](C[C@H]([C@@]7([C@H]5[C@H]([C@@H]2C6N(C7)C)OC)COC)O)OC
InChI: InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22-,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@H]3[C@H](S2)CO[Si](O[Si](O3)(C(C)C)C(C)C)(C(C)C)C(C)C
InChI: InChI=1S/C22H40N2O5SSi2/c1-13(2)31(14(3)4)27-12-19-18(28-32(29-31,15(5)6)16(7)8)10-20(30-19)24-11-17(9)21(25)23-22(24)26/h11,13-16,18-20H,10,12H2,1-9H3,(H,23,25,26)/t18-,19+,20+/m0/s1
SMILES: C[C@H]1C[C@@H]1C2=CC=C(O2)/C=C\3/C4=CC=CC=C4C(=O)N(C3=O)CC(=O)[O-]
InChI: InChI=1S/C20H17NO5/c1-11-8-15(11)17-7-6-12(26-17)9-16-13-4-2-3-5-14(13)19(24)21(20(16)25)10-18(22)23/h2-7,9,11,15H,8,10H2,1H3,(H,22,23)/p-1/b16-9-/t11-,15-/m0/s1
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)OCCN=[N+]=[N-])OCC3=CC=CC=C3)O)OCC4=CC=CC=C4
InChI: InChI=1S/C29H33N3O6/c30-32-31-16-17-35-29-28(37-20-24-14-8-3-9-15-24)26(33)27(36-19-23-12-6-2-7-13-23)25(38-29)21-34-18-22-10-4-1-5-11-22/h1-15,25-29,33H,16-21H2/t25-,26+,27+,28-,29?/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2(/C=C/[125I])O)CCC4=C3C=CC(=C4)O
InChI: InChI=1S/C20H25IO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h3,5,10-12,16-18,22-23H,2,4,6-9H2,1H3/b11-10+/t16-,17-,18+,19+,20?/m1/s1/i21-2
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@H](C(=O)C4)N(N=N)[P+](C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)C)C
InChI: InChI=1S/C45H61N3OP/c1-32(2)16-15-17-33(3)39-26-27-40-38-25-24-34-30-43(49)42(31-45(34,5)41(38)28-29-44(39,40)4)48(47-46)50(35-18-9-6-10-19-35,36-20-11-7-12-21-36)37-22-13-8-14-23-37/h6-14,18-23,32-34,38-42,46H,15-17,24-31H2,1-5H3/q+1/t33-,34+,38+,39-,40+,41+,42-,44-,45+/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1N2C(=NN=C2SCC(=O)NC3=NOC(=C3)C)C4=CC=C(C=C4)OC
InChI: InChI=1S/C22H27N5O3S/c1-14-6-4-5-7-18(14)27-21(16-8-10-17(29-3)11-9-16)24-25-22(27)31-13-20(28)23-19-12-15(2)30-26-19/h8-12,14,18H,4-7,13H2,1-3H3,(H,23,26,28)/t14-,18-/m0/s1
SMILES: C1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)C3=CC(=C(C=C3)Cl)Cl
InChI: InChI=1S/C14H11Cl2NO2/c15-11-6-5-8(7-12(11)16)17-13(18)9-3-1-2-4-10(9)14(17)19/h1-2,5-7,9-10H,3-4H2/t9-,10+
SMILES: C[C@@H]1CCC[C@H](N1C)CC[C@@H]2[C@H]3CCCC[C@@H]3CC4C2[C@@H](OC4=O)C
InChI: InChI=1S/C22H37NO2/c1-14-7-6-9-17(23(14)3)11-12-19-18-10-5-4-8-16(18)13-20-21(19)15(2)25-22(20)24/h14-21H,4-13H2,1-3H3/t14-,15+,16-,17+,18+,19-,20?,21?/m1/s1
SMILES: CC(C)(C)OC(=O)[C@H]1[C@H](N1CC2=CC=CC=C2)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C20H22ClNO2/c1-20(2,3)24-19(23)18-17(15-9-11-16(21)12-10-15)22(18)13-14-7-5-4-6-8-14/h4-12,17-18H,13H2,1-3H3/t17-,18-,22?/m1/s1
SMILES: C[C@@]12CC[C@H]3[C@](C14C(O4)C(=O)O[C@@H]2C5=COC=C5)(C(=O)C[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)C
InChI: InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19+,20?,23-,24-,25+,26?/m0/s1
SMILES: CCOC(=O)C1=C(N=C(S1)NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])C
InChI: InChI=1S/C15H20N2O5S/c1-3-22-14(21)11-8(2)16-15(23-11)17-12(18)9-6-4-5-7-10(9)13(19)20/h9-10H,3-7H2,1-2H3,(H,19,20)(H,16,17,18)/p-1/t9-,10+/m1/s1
SMILES: CC(C)N[C@H]1[C@@H](N([C@@H](C2=CC=CC=C12)C#N)C(=O)C3=CC=CC=C3)OC
InChI: InChI=1S/C21H23N3O2/c1-14(2)23-19-17-12-8-7-11-16(17)18(13-22)24(21(19)26-3)20(25)15-9-5-4-6-10-15/h4-12,14,18-19,21,23H,1-3H3/t18-,19-,21+/m1/s1
SMILES: CN1[C@H]2[C@@H]([C@@H](N1)C3=CC(=C(C=C3)O)OC)C(=O)NC2=O
InChI: InChI=1S/C13H15N3O4/c1-16-11-9(12(18)14-13(11)19)10(15-16)6-3-4-7(17)8(5-6)20-2/h3-5,9-11,15,17H,1-2H3,(H,14,18,19)/t9-,10+,11+/m1/s1
SMILES: C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(C/C(=C/O)/C(=O)C5(C)C)C)C)(C)C)C(=O)OC
InChI: InChI=1S/C32H46O5/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15,18,20,22,24,33H,9-14,16-17H2,1-8H3/b19-18-/t20-,22-,24-,29-,30+,31+,32-/m0/s1
SMILES: CN1C2=C(C(=CC=C2)F)C(=N1)NC(=O)[C@H]3CC[C@H]3C(=O)O
InChI: InChI=1S/C14H14FN3O3/c1-18-10-4-2-3-9(15)11(10)12(17-18)16-13(19)7-5-6-8(7)14(20)21/h2-4,7-8H,5-6H2,1H3,(H,20,21)(H,16,17,19)/t7-,8+/m0/s1
SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)OS(=O)(=O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI: InChI=1S/C40H77NO11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-50-40-39(52-53(47,48)49)38(46)37(45)35(31-42)51-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-46H,3-26,28,30-32H2,1-2H3,(H,41,44)(H,47,48,49)/b29-27+/t33-,34+,35+,37-,38-,39+,40+/m0/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=C(C(=CC(=C5)Br)OC)O)C(=O)N(C4=O)C(C)(C)C)C(=O)N(C2=O)C6=CC=CC=C6
InChI: InChI=1S/C32H33BrN2O6/c1-31(2,3)35-27(37)19-12-11-18-20(24(19)29(35)39)15-22-28(38)34(17-9-7-6-8-10-17)30(40)32(22,4)25(18)21-13-16(33)14-23(41-5)26(21)36/h6-11,13-14,19-20,22,24-25,36H,12,15H2,1-5H3/t19-,20+,22-,24-,25+,32+/m0/s1
SMILES: C/C=C(/CN1CC[C@@]23[C@@H]1C(=O)C=C(C2=NC4=CC=CC=C34)C(=O)OC)\I
InChI: InChI=1S/C20H19IN2O3/c1-3-12(21)11-23-9-8-20-14-6-4-5-7-15(14)22-17(20)13(19(25)26-2)10-16(24)18(20)23/h3-7,10,18H,8-9,11H2,1-2H3/b12-3-/t18-,20-/m0/s1
SMILES: CCCN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@H]4C(=O)N(C(=O)[C@]4([C@H]3C5=CC=CC=C5OCCO)C6=CC=CC=C6)C7=CC(=CC=C7)Cl
InChI: InChI=1S/C37H35ClN2O6/c1-2-17-39-33(42)27-16-15-25-28(31(27)35(39)44)21-29-34(43)40(24-12-8-11-23(38)20-24)36(45)37(29,22-9-4-3-5-10-22)32(25)26-13-6-7-14-30(26)46-19-18-41/h3-15,20,27-29,31-32,41H,2,16-19,21H2,1H3/t27-,28+,29-,31-,32+,37+/m0/s1
SMILES: CC(C)[C@H]1[C@@H]2[C@@H](C(=O)N(C2=O)C(C)(C)C)[C@@]3(N1)C4=C(C=CC(=C4)Cl)NC3=O
InChI: InChI=1S/C20H24ClN3O3/c1-9(2)15-13-14(17(26)24(16(13)25)19(3,4)5)20(23-15)11-8-10(21)6-7-12(11)22-18(20)27/h6-9,13-15,23H,1-5H3,(H,22,27)/t13-,14-,15-,20-/m0/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=C(C=C(C=C5)OCC6=CC=CC=C6)O)C(=O)N(C4=O)CCC(=O)O)C(=O)N(C2=O)C7=CC(=C(C=C7)F)Cl
InChI: InChI=1S/C37H32ClFN2O8/c1-37-26(34(46)41(36(37)48)20-7-12-28(39)27(38)15-20)17-25-22(10-11-24-31(25)35(47)40(33(24)45)14-13-30(43)44)32(37)23-9-8-21(16-29(23)42)49-18-19-5-3-2-4-6-19/h2-10,12,15-16,24-26,31-32,42H,11,13-14,17-18H2,1H3,(H,43,44)/t24-,25+,26-,31-,32+,37+/m0/s1
SMILES: COC1=CC=CC(=C1)C(=O)OC2=CC=C(C=C2)N3C(=O)[C@H]4CCCC[C@@H]4C3=O
InChI: InChI=1S/C22H21NO5/c1-27-17-6-4-5-14(13-17)22(26)28-16-11-9-15(10-12-16)23-20(24)18-7-2-3-8-19(18)21(23)25/h4-6,9-13,18-19H,2-3,7-8H2,1H3/t18-,19-/m0/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=C(C6=CC=CC=C6C=C5)O)C(=O)N(C4=O)C7=CC(=CC=C7)[N+](=O)[O-])C(=O)N(C2=O)C8=CC=CC=C8
InChI: InChI=1S/C37H29N3O7/c1-37-29(34(43)39(36(37)45)21-9-3-2-4-10-21)19-28-25(31(37)27-15-14-20-8-5-6-13-24(20)32(27)41)16-17-26-30(28)35(44)38(33(26)42)22-11-7-12-23(18-22)40(46)47/h2-16,18,26,28-31,41H,17,19H2,1H3/t26-,28+,29-,30-,31+,37+/m0/s1
SMILES: C1[C@H]([C@@H]1C(=O)N/N=C(/CCC(=O)O)\C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C20H20N2O3/c23-19(24)12-11-18(15-9-5-2-6-10-15)21-22-20(25)17-13-16(17)14-7-3-1-4-8-14/h1-10,16-17H,11-13H2,(H,22,25)(H,23,24)/b21-18-/t16-,17+/m0/s1
SMILES: C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)OCC=C)[C@@H]3CC4=CC=CC=C4O3)O
InChI: InChI=1S/C20H21NO5/c1-3-8-25-20(24)18-13(10-14-17(11(2)22)19(23)21(14)18)16-9-12-6-4-5-7-15(12)26-16/h3-7,11,14,16-17,22H,1,8-10H2,2H3/t11-,14-,16+,17-/m1/s1
SMILES: C1C=C(C[C@@H]([C@@H]1C(=O)O)C(=O)NC2=CC(=C(C=C2)Cl)Cl)Cl
InChI: InChI=1S/C14H12Cl3NO3/c15-7-1-3-9(14(20)21)10(5-7)13(19)18-8-2-4-11(16)12(17)6-8/h1-2,4,6,9-10H,3,5H2,(H,18,19)(H,20,21)/t9-,10+/m1/s1
SMILES: C1=CC=C(C=C1)C(=O)[C@@H]2[C@H](O2)C(=O)C3=CC=CC=C3
InChI: InChI=1S/C16H12O3/c17-13(11-7-3-1-4-8-11)15-16(19-15)14(18)12-9-5-2-6-10-12/h1-10,15-16H/t15-,16-/m1/s1
SMILES: C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)[O-])OC2=O)O
InChI: InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1
SMILES: CCOC1=CC=C(C=C1)CCNC(=O)C2=CC=C(C=C2)NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3
InChI: InChI=1S/C22H25N3O4S2/c1-2-29-18-9-3-15(4-10-18)11-12-23-21(26)16-5-7-17(8-6-16)24-22-25-19-13-31(27,28)14-20(19)30-22/h3-10,19-20H,2,11-14H2,1H3,(H,23,26)(H,24,25)/t19-,20+/m1/s1
SMILES: COC(=O)[C@H]1[C@@H](O1)C2=CC=CC=C2CCCCCCCCC3=CC=CC=C3
InChI: InChI=1S/C24H30O3/c1-26-24(25)23-22(27-23)21-18-12-11-17-20(21)16-10-5-3-2-4-7-13-19-14-8-6-9-15-19/h6,8-9,11-12,14-15,17-18,22-23H,2-5,7,10,13,16H2,1H3/t22-,23+/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@H]1C)NC(=O)[C@@H](C)OC(=O)CCC2=C(NC(=O)C(=C2C)C#N)C
InChI: InChI=1S/C22H31N3O4/c1-12-7-6-8-19(13(12)2)25-21(27)16(5)29-20(26)10-9-17-14(3)18(11-23)22(28)24-15(17)4/h12-13,16,19H,6-10H2,1-5H3,(H,24,28)(H,25,27)/t12-,13-,16+,19+/m0/s1
SMILES: C1=CC=C(C=C1)N2[C@@H]([C@H](C2=O)CC[C@@H](C3=CC=C(C=C3)F)O)C4=C(C=C(C=C4)C5=CC(=CC=C5)C(C6[C@H]([C@@H]([C@H](C(O6)O)O)O)O)O)O
InChI: InChI=1S/C36H36FNO9/c37-23-12-9-19(10-13-23)27(39)16-15-26-29(38(35(26)45)24-7-2-1-3-8-24)25-14-11-21(18-28(25)40)20-5-4-6-22(17-20)30(41)34-32(43)31(42)33(44)36(46)47-34/h1-14,17-18,26-27,29-34,36,39-44,46H,15-16H2/t26-,27+,29-,30?,31+,32+,33-,34?,36?/m1/s1
SMILES: C1CN2CCC1[C@@H]([C@@H]2C(C3=CC=CC=C3)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
InChI: InChI=1S/C27H27NO2/c29-27(23-14-8-3-9-15-23)30-26-22-16-18-28(19-17-22)25(26)24(20-10-4-1-5-11-20)21-12-6-2-7-13-21/h1-15,22,24-26H,16-19H2/t25-,26-/m0/s1
SMILES: C[C@@H]1C=C([C@@H]2[C@H]([C@]1(CO[C@@H]2C3=CN=CC=C3)COC(=O)NC(C)C)C)C
InChI: InChI=1S/C21H30N2O3/c1-13(2)23-20(24)26-12-21-11-25-19(17-7-6-8-22-10-17)18(16(21)5)14(3)9-15(21)4/h6-10,13,15-16,18-19H,11-12H2,1-5H3,(H,23,24)/t15-,16-,18-,19-,21-/m1/s1
SMILES: C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)NC(=O)C(C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O
InChI: InChI=1S/C19H31N3O12/c1-7(16(28)22-10(18(30)31)4-5-12(25)26)20-17(29)8(2)33-15-13(21-9(3)24)19(32)34-11(6-23)14(15)27/h7-8,10-11,13-15,19,23,27,32H,4-6H2,1-3H3,(H,20,29)(H,21,24)(H,22,28)(H,25,26)(H,30,31)/t7-,8?,10+,11+,13+,14+,15+,19?/m0/s1
SMILES: CCCCCC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC(CO)CO)O)O)O
InChI: InChI=1S/C15H28O9/c1-2-3-4-5-11(18)22-8-10-12(19)13(20)14(21)15(24-10)23-9(6-16)7-17/h9-10,12-17,19-21H,2-8H2,1H3/t10-,12+,13+,14-,15+/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[Si](C)(C)C(C)(C)C)CCC4=CC(=O)C(=C[C@]34C)SC
InChI: InChI=1S/C26H42O2SSi/c1-24(2,3)30(7,8)28-23-12-11-19-18-10-9-17-15-21(27)22(29-6)16-26(17,5)20(18)13-14-25(19,23)4/h15-16,18-20,23H,9-14H2,1-8H3/t18-,19-,20-,23-,25-,26-/m0/s1
SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=N\O)/C3=C(SC(=N3)N)Cl)C(=O)O)SC4=C(C=NC=C4)CS(=O)CCN
InChI: InChI=1S/C20H20ClN7O6S4/c21-15-11(26-20(23)37-15)12(27-33)16(29)25-13-17(30)28-14(19(31)32)10(6-35-18(13)28)36-9-1-3-24-5-8(9)7-38(34)4-2-22/h1,3,5,13,18,33H,2,4,6-7,22H2,(H2,23,26)(H,25,29)(H,31,32)/b27-12-/t13-,18-,38?/m1/s1
SMILES: COC(=O)C1=CC=C(C=C1)[C@@H]2[C@H]3CC=C[C@@H]3C4=C(N2)C=CC(=C4)[N+](=O)[O-]
InChI: InChI=1S/C20H18N2O4/c1-26-20(23)13-7-5-12(6-8-13)19-16-4-2-3-15(16)17-11-14(22(24)25)9-10-18(17)21-19/h2-3,5-11,15-16,19,21H,4H2,1H3/t15-,16-,19+/m0/s1
SMILES: CC(=O)O[C@H]1CC=C[C@@]2([C@H]1CCN(C2=O)C3=CC=C(C=C3)OC)C[C@H](/C=C\CCCCOC4CCCCO4)O
InChI: InChI=1S/C31H43NO7/c1-23(33)39-28-11-9-18-31(22-25(34)10-5-3-4-7-20-37-29-12-6-8-21-38-29)27(28)17-19-32(30(31)35)24-13-15-26(36-2)16-14-24/h5,9-10,13-16,18,25,27-29,34H,3-4,6-8,11-12,17,19-22H2,1-2H3/b10-5-/t25-,27-,28-,29?,31-/m0/s1
SMILES: CC(=O)NOC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCCC4)C)C
InChI: InChI=1S/C22H33NO3/c1-14(24)23-26-20(25)19-10-9-17-16-8-7-15-6-4-5-12-21(15,2)18(16)11-13-22(17,19)3/h10,15-18H,4-9,11-13H2,1-3H3,(H,23,24)/t15?,16-,17-,18-,21-,22-/m0/s1
SMILES: CS(=O)(=O)O[C@H]1[C@H](O[C@H]([C@@H]([C@H]1OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)COCC5=CC=CC=C5
InChI: InChI=1S/C35H38O8S/c1-44(36,37)43-32-31(26-38-22-27-14-6-2-7-15-27)42-35(41-25-30-20-12-5-13-21-30)34(40-24-29-18-10-4-11-19-29)33(32)39-23-28-16-8-3-9-17-28/h2-21,31-35H,22-26H2,1H3/t31-,32+,33+,34-,35-/m1/s1
SMILES: CCCOC1=C(C=C(C=C1)C(=O)NNC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)OC
InChI: InChI=1S/C20H28N2O4/c1-3-8-26-17-7-6-15(11-18(17)25-2)20(24)22-21-19(23)12-16-10-13-4-5-14(16)9-13/h6-7,11,13-14,16H,3-5,8-10,12H2,1-2H3,(H,21,23)(H,22,24)/t13-,14+,16+/m0/s1
SMILES: CC1=CC(=CC2=C1N(C[C@H]3[C@@H]2CNC3)C)NC4=CC=CC=C4C(F)(F)F
InChI: InChI=1S/C20H22F3N3/c1-12-7-14(25-18-6-4-3-5-17(18)20(21,22)23)8-15-16-10-24-9-13(16)11-26(2)19(12)15/h3-8,13,16,24-25H,9-11H2,1-2H3/t13-,16-/m0/s1
SMILES: C[C@]12CC[C@@](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@@]4([C@@H]3CCC4=O)C)(C#C)O
InChI: InChI=1S/C21H30O2/c1-4-21(23)12-11-19(2)14(13-21)5-6-15-16-7-8-18(22)20(16,3)10-9-17(15)19/h1,14-17,23H,5-13H2,2-3H3/t14-,15-,16+,17-,19-,20+,21+/m0/s1
SMILES: CC[C@@H]1[C@@]2([C@H](C(C(=O)C(C[C@@]([C@@H]([C@H](C(=O)C(C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OCC#C)C)C)C(=C)CO2)C
InChI: InChI=1S/C35H55NO9/c1-13-15-41-34(9)17-19(3)28(37)22(6)27-20(4)18-42-35(27,10)26(14-2)44-32(40)24(8)29(38)23(7)31(34)45-33-30(39)25(36(11)12)16-21(5)43-33/h1,19,21-27,30-31,33,39H,4,14-18H2,2-3,5-12H3/t19?,21-,22?,23+,24?,25+,26-,27+,30-,31-,33+,34-,35-/m1/s1