EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CCOC(=O)C1=C[Se]C(=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
InChI: InChI=1S/C12H16O6Se/c1-2-17-12(16)6-3-8(19-5-6)11-10(15)9(14)7(4-13)18-11/h3,5,7,9-11,13-15H,2,4H2,1H3/t7-,9-,10-,11+/m1/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CN(C[C@@H]3CC[C@H]4C[C@@H]3C4(C)C)C[C@@H](CO)O)O)C5=C(C=C(C[C@H](CC1)O)C=C5)C(=O)C6=CC=C(C=C6)OC)C
InChI: InChI=1S/C43H61NO6/c1-28-7-6-19-42(4)38(18-20-43(42,49)27-44(25-34(47)26-45)24-31-10-13-32-23-39(31)41(32,2)3)36-17-9-29(21-33(46)14-8-28)22-37(36)40(48)30-11-15-35(50-5)16-12-30/h7,9,11-12,15-17,22,31-34,38-39,45-47,49H,6,8,10,13-14,18-21,23-27H2,1-5H3/t31-,32-,33-,34-,38-,39-,42-,43+/m0/s1
SMILES: CCSC1CC(=O)C23[C@@H](/C=C/C[C@@H](C(=O)[C@]1(C)O)C)[C@@H](C(=C)[C@H]([C@H]2[C@@H](NC3=O)CC4=CC=CC=C4)C)O
InChI: InChI=1S/C30H39NO5S/c1-6-37-24-16-23(32)30-21(14-10-11-17(2)27(34)29(24,5)36)26(33)19(4)18(3)25(30)22(31-28(30)35)15-20-12-8-7-9-13-20/h7-10,12-14,17-18,21-22,24-26,33,36H,4,6,11,15-16H2,1-3,5H3,(H,31,35)/b14-10+/t17-,18+,21-,22-,24?,25-,26+,29+,30?/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)C2=CC=CC=[N+]2[O-]
InChI: InChI=1S/C15H20N2O4/c1-11-6-2-3-7-12(11)16-14(18)10-21-15(19)13-8-4-5-9-17(13)20/h4-5,8-9,11-12H,2-3,6-7,10H2,1H3,(H,16,18)/t11-,12+/m1/s1
SMILES: C[C@@H]1CC2C3CCC4=CC5=C(CC4([C@]3(C(CC2([C@]1(C(=O)CO)O)C)O)F)C)C=NN5
InChI: InChI=1S/C23H31FN2O4/c1-12-6-16-15-5-4-14-7-17-13(10-25-26-17)8-20(14,2)22(15,24)18(28)9-21(16,3)23(12,30)19(29)11-27/h7,10,12,15-16,18,27-28,30H,4-6,8-9,11H2,1-3H3,(H,25,26)/t12-,15?,16?,18?,20?,21?,22+,23+/m1/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]([C@H]([C@@H]2N1CC[C@@H]2O)O)O
InChI: InChI=1S/C14H29NO4Si/c1-14(2,3)20(4,5)19-8-9-12(17)13(18)11-10(16)6-7-15(9)11/h9-13,16-18H,6-8H2,1-5H3/t9-,10+,11-,12-,13+/m1/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]([C@@H]2O)OCCC3=CC(=C(C=C3)OC)OC)CO)O)O)O)O
InChI: InChI=1S/C22H34O12/c1-10-15(24)17(26)18(27)22(32-10)34-20-16(25)14(9-23)33-21(19(20)28)31-7-6-11-4-5-12(29-2)13(8-11)30-3/h4-5,8,10,14-28H,6-7,9H2,1-3H3/t10-,14+,15-,16+,17+,18+,19+,20-,21+,22-/m0/s1
SMILES: C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)[C@H]3C[NH2+][C@@H]4CONC4=O)C
InChI: InChI=1S/C18H26N2O4/c1-10-4-3-5-18(2)7-15-11(6-13(10)18)12(17(22)24-15)8-19-14-9-23-20-16(14)21/h6,10-12,14-15,19H,3-5,7-9H2,1-2H3,(H,20,21)/p+1/t10-,11+,12-,14+,15+,18+/m0/s1
SMILES: CC1([C@H]2CC[C@H](C2)[C@H]1OC(=O)C3[C@H]([C@@H]3C4=CC=CC=C4)C5=CC=CC=C5)C
InChI: InChI=1S/C25H28O2/c1-25(2)19-14-13-18(15-19)23(25)27-24(26)22-20(16-9-5-3-6-10-16)21(22)17-11-7-4-8-12-17/h3-12,18-23H,13-15H2,1-2H3/t18-,19+,20+,21+,23-/m1/s1
SMILES: CC1=CC(=O)C2=C(C1=O)[C@H](C3=CC[C@H]4[C@@H]([C@@H]3C2)C(=O)N(C4=O)CCC5=CC=C(C=C5)O)C6=CC(=C(C=C6)O)C
InChI: InChI=1S/C32H29NO6/c1-16-13-19(5-10-25(16)35)27-21-8-9-22-28(23(21)15-24-26(36)14-17(2)30(37)29(24)27)32(39)33(31(22)38)12-11-18-3-6-20(34)7-4-18/h3-8,10,13-14,22-23,27-28,34-35H,9,11-12,15H2,1-2H3/t22-,23+,27-,28-/m0/s1
SMILES: COC1=CC=C(C=C1)COC[C@H]2[C@H]3[C@@H]([C@@H]4[C@H](O2)O4)N(C(=O)O3)COCC5=CC=CC=C5
InChI: InChI=1S/C23H25NO7/c1-26-17-9-7-16(8-10-17)11-27-13-18-20-19(21-22(29-18)30-21)24(23(25)31-20)14-28-12-15-5-3-2-4-6-15/h2-10,18-22H,11-14H2,1H3/t18-,19-,20-,21+,22+/m0/s1
SMILES: CCOC(=O)N(CC1=CC2=C(C=C1)OCO2)[C@H]3CC(=NOCC4=CC=CC=C4)C5=C[C@@H]([C@H]([C@H]6[C@@H]5[C@@]3(OC7=C6C=C(C=C7)OC8=CC(=C(C=C8)C)C)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C53H62N2O10/c1-5-26-62-53-49(55(52(58)59-6-2)32-38-19-22-47-48(28-38)61-34-60-47)31-45(54-63-33-37-14-8-7-9-15-37)43-29-39(16-10-12-24-56)42(17-11-13-25-57)50(51(43)53)44-30-41(21-23-46(44)65-53)64-40-20-18-35(3)36(4)27-40/h5,7-9,14-15,18-23,27-30,39,42,49-51,56-57H,1,6,10-13,16-17,24-26,31-34H2,2-4H3/t39-,42+,49-,50+,51+,53+/m0/s1
SMILES: C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(C(=O)[C@]3(C(=O)C2C(=O)C4=C(C=CC(=C14)C5=CC=CO5)O)O)C(=O)N)N(C)C)O
InChI: InChI=1S/C26H26N2O9/c1-9-13-10(12-5-4-8-37-12)6-7-11(29)15(13)20(30)16-14(9)21(31)18-19(28(2)3)22(32)17(25(27)35)24(34)26(18,36)23(16)33/h4-9,14,16-19,21,29,31,36H,1-3H3,(H2,27,35)/t9-,14+,16?,17?,18+,19-,21-,26-/m0/s1
SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)CCN3C(=O)[C@H]4CC=CC[C@@H]4C3=O
InChI: InChI=1S/C22H24N4O4/c1-14-19(22(30)26(24(14)2)15-8-4-3-5-9-15)23-18(27)12-13-25-20(28)16-10-6-7-11-17(16)21(25)29/h3-9,16-17H,10-13H2,1-2H3,(H,23,27)/t16-,17-/m0/s1
SMILES: C1[C@H]2[C@H]([C@H]3[C@@H](N2C(=O)/C=C/C(=O)N4[C@H]5CO[C@H](O[C@H]5[C@H]6[C@@H]4CO[C@H](O6)C7=CC=CC=C7)C8=CC=CC=C8)CO[C@H](O3)C9=CC=CC=C9)O[C@@H](O1)C1=CC=CC=C1
InChI: InChI=1S/C44H42N2O10/c47-35(45-31-23-49-41(27-13-5-1-6-14-27)53-37(31)38-32(45)24-50-42(54-38)28-15-7-2-8-16-28)21-22-36(48)46-33-25-51-43(29-17-9-3-10-18-29)55-39(33)40-34(46)26-52-44(56-40)30-19-11-4-12-20-30/h1-22,31-34,37-44H,23-26H2/b22-21+/t31-,32-,33-,34-,37+,38+,39+,40+,41+,42+,43+,44+/m0/s1
SMILES: CC(C)CNC(=O)[C@@H](CC1=CC=CC=C1)[C@@H]2C[C@H](O[C@H]2N3C=CC(=O)NC3=O)CO
InChI: InChI=1S/C22H29N3O5/c1-14(2)12-23-20(28)17(10-15-6-4-3-5-7-15)18-11-16(13-26)30-21(18)25-9-8-19(27)24-22(25)29/h3-9,14,16-18,21,26H,10-13H2,1-2H3,(H,23,28)(H,24,27,29)/t16-,17-,18-,21+/m0/s1
SMILES: CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)O.C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)Cl)F)C(=O)O
InChI: InChI=1S/C13H9ClFNO3.C10H12N2O5S/c14-9-4-11-7(3-10(9)15)12(17)8(13(18)19)5-16(11)6-1-2-6;1-4(13)17-2-5-3-18-9-6(11)8(14)12(9)7(5)10(15)16/h3-6H,1-2H2,(H,18,19);6,9H,2-3,11H2,1H3,(H,15,16)/t;6-,9-/m.1/s1
SMILES: C[C@@H]1CC[C@@]23CCC(=O)C2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CCSC4=CC=CC(=C4)NC(=O)[C@H]5CCCC[NH2+]5)C.[Cl-]
InChI: InChI=1S/C35H50N2O5S.ClH/c1-6-33(4)21-28(34(5)22(2)13-16-35(23(3)31(33)40)17-14-27(38)30(34)35)42-29(39)15-19-43-25-11-9-10-24(20-25)37-32(41)26-12-7-8-18-36-26;/h6,9-11,20,22-23,26,28,30-31,36,40H,1,7-8,12-19,21H2,2-5H3,(H,37,41);1H/t22-,23+,26-,28-,30?,31+,33-,34+,35+;/m1./s1
SMILES: C1[C@H]([C@@H](C(=O)O1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
InChI: InChI=1S/C20H18O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,7-8,14-15H,5-6,9-11H2/t14-,15+/m1/s1
SMILES: C1CCC(CC1)N=C2[C@H]3[C@](N3C4CCCCC4)(C5=CC=CC=C52)C6=CC=CC=C6
InChI: InChI=1S/C27H32N2/c1-4-12-20(13-5-1)27-24-19-11-10-18-23(24)25(28-21-14-6-2-7-15-21)26(27)29(27)22-16-8-3-9-17-22/h1,4-5,10-13,18-19,21-22,26H,2-3,6-9,14-17H2/t26-,27+,29?/m0/s1
SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=C(C=C5)N6C=CC=C6)OC)O)(C(=O)CO)O)N)O
InChI: InChI=1S/C31H32N2O11/c1-13-25(36)16(32)9-20(43-13)44-18-11-31(41,19(35)12-34)10-15-21(18)28(39)24-23(27(15)38)26(37)14-5-6-17(33-7-3-4-8-33)30(42-2)22(14)29(24)40/h3-8,13,16,18,20,25,34,36,38-39,41H,9-12,32H2,1-2H3/t13-,16-,18-,20-,25+,31-/m0/s1
SMILES: C1CC[C@H]([C@H](C1)C(=O)NC2=CC=C(C=C2)C3=CC=CC=C3CN4CCC(C4)O)NC(=O)C5=CC6=C(C=C5)C=C(C=C6)Cl
InChI: InChI=1S/C35H36ClN3O3/c36-28-14-11-24-19-26(10-9-25(24)20-28)34(41)38-33-8-4-3-7-32(33)35(42)37-29-15-12-23(13-16-29)31-6-2-1-5-27(31)21-39-18-17-30(40)22-39/h1-2,5-6,9-16,19-20,30,32-33,40H,3-4,7-8,17-18,21-22H2,(H,37,42)(H,38,41)/t30?,32-,33+/m0/s1
SMILES: COC1=C(C=C2[C@@H]3[C@H](CC4=CC5=C(C=C4CN3CCC2=C1)OCO5)O)OC
InChI: InChI=1S/C21H23NO5/c1-24-17-6-12-3-4-22-10-14-8-20-19(26-11-27-20)7-13(14)5-16(23)21(22)15(12)9-18(17)25-2/h6-9,16,21,23H,3-5,10-11H2,1-2H3/t16-,21+/m0/s1
SMILES: COC1=CC=CC=C1N2CCN(CC2)C3CCN(CC3)[C@@H]4C[C@@H]5CC[C@H]4C5
InChI: InChI=1S/C23H35N3O/c1-27-23-5-3-2-4-21(23)26-14-12-24(13-15-26)20-8-10-25(11-9-20)22-17-18-6-7-19(22)16-18/h2-5,18-20,22H,6-17H2,1H3/t18-,19+,22-/m1/s1
SMILES: COC1=C(C=CC(=C1)O)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@]5([C@]2(C(=O)N(C5=O)CBr)Cl)Cl)C(=O)N(C4=O)C6=CC(=CC=C6)[N+](=O)[O-]
InChI: InChI=1S/C28H22BrCl2N3O8/c1-42-20-10-15(35)5-6-17(20)22-16-7-8-18-21(19(16)11-27(30)25(38)32(12-29)26(39)28(22,27)31)24(37)33(23(18)36)13-3-2-4-14(9-13)34(40)41/h2-7,9-10,18-19,21-22,35H,8,11-12H2,1H3/t18-,19+,21-,22+,27+,28-/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)SC2=NN(C(=S)S2)C3=CC=C(C=C3)F
InChI: InChI=1S/C18H22FN3OS3/c1-11-5-3-4-6-15(11)20-16(23)12(2)25-17-21-22(18(24)26-17)14-9-7-13(19)8-10-14/h7-12,15H,3-6H2,1-2H3,(H,20,23)/t11-,12-,15+/m1/s1
SMILES: C[C@H]1[C@H](O[C@H](O[C@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)C4=CC=CC=C4CNC(=O)NC5=CC=C(C=C5)OC6=CC=CC=C6)CN(C)C[C@H](C7=CC(=CC=C7)O)O
InChI: InChI=1S/C48H49N3O7/c1-32-45(30-51(2)29-44(54)37-10-8-11-40(53)27-37)57-47(58-46(32)35-17-15-33(31-52)16-18-35)36-21-19-34(20-22-36)43-14-7-6-9-38(43)28-49-48(55)50-39-23-25-42(26-24-39)56-41-12-4-3-5-13-41/h3-27,32,44-47,52-54H,28-31H2,1-2H3,(H2,49,50,55)/t32-,44+,45+,46+,47+/m0/s1
SMILES: CC1=CC=CC=C1NC(=O)CN2[C@H]3[C@H](C(=O)N(C3=O)C4=CC=C(C=C4)OC)N=N2
InChI: InChI=1S/C20H19N5O4/c1-12-5-3-4-6-15(12)21-16(26)11-24-18-17(22-23-24)19(27)25(20(18)28)13-7-9-14(29-2)10-8-13/h3-10,17-18H,11H2,1-2H3,(H,21,26)/t17-,18+/m1/s1
SMILES: CC(=O)N=C1N([C@@H]2CS(=O)(=O)C[C@H]2S1)CC3=CC(=CC=C3)OC
InChI: InChI=1S/C15H18N2O4S2/c1-10(18)16-15-17(7-11-4-3-5-12(6-11)21-2)13-8-23(19,20)9-14(13)22-15/h3-6,13-14H,7-9H2,1-2H3/t13-,14-/m1/s1
SMILES: CCOC(=O)C1=CC=C(C=C1)NC(=O)[C@H]2CC=CC[C@]2(C)C(=O)[O-]
InChI: InChI=1S/C18H21NO5/c1-3-24-16(21)12-7-9-13(10-8-12)19-15(20)14-6-4-5-11-18(14,2)17(22)23/h4-5,7-10,14H,3,6,11H2,1-2H3,(H,19,20)(H,22,23)/p-1/t14-,18+/m1/s1
SMILES: CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)C)O)O)C)O
InChI: InChI=1S/C20H26O9/c1-7-4-9(21)13(23)17(2)8(7)5-10-19-6-28-18(3,14(24)11(22)12(17)19)20(19,27)15(25)16(26)29-10/h4,8,10-15,22-25,27H,5-6H2,1-3H3/t8-,10+,11+,12+,13+,14-,15-,17-,18-,19+,20+/m0/s1
SMILES: C[C@H]1CC[C@H]([C@@H](C1)OC(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-])C(C)C
InChI: InChI=1S/C17H22ClNO4/c1-10(2)13-6-4-11(3)8-16(13)23-17(20)12-5-7-14(18)15(9-12)19(21)22/h5,7,9-11,13,16H,4,6,8H2,1-3H3/t11-,13-,16+/m0/s1
SMILES: C1[C@@H]2[C@H](CS1(=O)=O)SC(=NC(=O)C3=CC=CC=C3)N2C4=CC=C(C=C4)Cl
InChI: InChI=1S/C18H15ClN2O3S2/c19-13-6-8-14(9-7-13)21-15-10-26(23,24)11-16(15)25-18(21)20-17(22)12-4-2-1-3-5-12/h1-9,15-16H,10-11H2/t15-,16+/m1/s1
SMILES: C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O
InChI: InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28+,29+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C=C)C[C@H](C4=CC(=O)CC[C@]34C)O
InChI: InChI=1S/C21H30O2/c1-4-13-5-6-16-15-12-19(23)18-11-14(22)7-9-21(18,3)17(15)8-10-20(13,16)2/h4,11,13,15-17,19,23H,1,5-10,12H2,2-3H3/t13-,15-,16-,17-,19+,20+,21+/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC=C)C)C
InChI: InChI=1S/C29H48O/c1-7-30-23-15-17-28(5)22(19-23)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)29(26,6)18-16-27(24)28/h7,11,20-21,23-27H,1,8-10,12-19H2,2-6H3/t21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)C4=CC=CC=C4)CC[C@@H]5[C@@]3(C=C(C(=O)C5)N=[N+]=[N-])C
InChI: InChI=1S/C26H31N3O3/c1-25-13-12-20-18(9-8-17-14-22(30)21(28-29-27)15-26(17,20)2)19(25)10-11-23(25)32-24(31)16-6-4-3-5-7-16/h3-7,15,17-20,23H,8-14H2,1-2H3/t17-,18-,19-,20-,23-,25-,26-/m0/s1
SMILES: CC(C)OC(=O)[C@H]1[C@@H](OC(=O)N1C(=O)C2=CC=CC=C2)C(=O)OC(C)C
InChI: InChI=1S/C18H21NO7/c1-10(2)24-16(21)13-14(17(22)25-11(3)4)26-18(23)19(13)15(20)12-8-6-5-7-9-12/h5-11,13-14H,1-4H3/t13-,14-/m1/s1
SMILES: CC1=C(SC=C1)C(=O)NNC(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)O
InChI: InChI=1S/C15H18N2O4S/c1-7-4-5-22-12(7)14(19)17-16-13(18)10-8-2-3-9(6-8)11(10)15(20)21/h4-5,8-11H,2-3,6H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t8-,9+,10-,11+/m1/s1
SMILES: CN(C)CCN1C2=CC=CC=C2S[C@H]([C@H](C1=O)OCOC)C3=CC=C(C=C3)OC
InChI: InChI=1S/C22H28N2O4S/c1-23(2)13-14-24-18-7-5-6-8-19(18)29-21(20(22(24)25)28-15-26-3)16-9-11-17(27-4)12-10-16/h5-12,20-21H,13-15H2,1-4H3/t20-,21+/m1/s1
SMILES: C[C@@]12CC3=CC=CC=C3C[C@@]1(CC[C@@H]2OS(=O)(=O)C)O
InChI: InChI=1S/C15H20O4S/c1-14-9-11-5-3-4-6-12(11)10-15(14,16)8-7-13(14)19-20(2,17)18/h3-6,13,16H,7-10H2,1-2H3/t13-,14-,15+/m0/s1
SMILES: CCC(=O)[C@@H]1[C@@H]2CC[C@@H](N2C)C[C@@H]1C3=CC4=CC=CC=C4C=C3
InChI: InChI=1S/C21H25NO/c1-3-20(23)21-18(13-17-10-11-19(21)22(17)2)16-9-8-14-6-4-5-7-15(14)12-16/h4-9,12,17-19,21H,3,10-11,13H2,1-2H3/t17-,18-,19+,21+/m1/s1
SMILES: COC1=C(C(=CC(=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)C6=CC(=CC=C6)Cl)C7=CC=CC=C7)C(=O)N(C4=O)CC8=CC=CC=C8)Cl)O
InChI: InChI=1S/C40H32Cl2N2O6/c1-50-32-18-23(17-31(42)35(32)45)34-27-15-16-28-33(38(48)43(36(28)46)21-22-9-4-2-5-10-22)29(27)20-30-37(47)44(26-14-8-13-25(41)19-26)39(49)40(30,34)24-11-6-3-7-12-24/h2-15,17-19,28-30,33-34,45H,16,20-21H2,1H3/t28-,29+,30-,33-,34-,40+/m0/s1
SMILES: COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)I)O
InChI: InChI=1S/C22H21IO10/c1-30-10-4-2-9(3-5-10)12-6-11(25)16-13(31-12)7-14(17(23)19(16)27)32-22-21(29)20(28)18(26)15(8-24)33-22/h2-7,15,18,20-22,24,26-29H,8H2,1H3/t15-,18-,20+,21-,22-/m1/s1
SMILES: CC(=O)C1=CC2=C(C=C1)N[C@H]([C@H]3[C@@H]2C=CC3)C(=O)[O-]
InChI: InChI=1S/C15H15NO3/c1-8(17)9-5-6-13-12(7-9)10-3-2-4-11(10)14(16-13)15(18)19/h2-3,5-7,10-11,14,16H,4H2,1H3,(H,18,19)/p-1/t10-,11+,14+/m0/s1
SMILES: B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@@H](CCCSC(=N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@@H](CC5=CC=CC=C5)NC(=O)OCC6=CC=CC=C6
InChI: InChI=1S/C37H50BN5O6S/c1-36(2)26-21-29(36)37(3)30(22-26)48-38(49-37)31(17-11-19-50-34(39)40)42-32(44)28-16-10-18-43(28)33(45)27(20-24-12-6-4-7-13-24)41-35(46)47-23-25-14-8-5-9-15-25/h4-9,12-15,26-31H,10-11,16-23H2,1-3H3,(H3,39,40)(H,41,46)(H,42,44)/t26-,27+,28-,29-,30+,31+,37-/m0/s1
SMILES: CC1=CC(=CC(=C1O)C)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3CC5=C2C(=O)C=C(C5=O)Br)C(=O)N(C4=O)C(=O)N
InChI: InChI=1S/C25H21BrN2O6/c1-9-5-11(6-10(2)21(9)30)18-12-3-4-13-19(24(33)28(23(13)32)25(27)34)14(12)7-15-20(18)17(29)8-16(26)22(15)31/h3,5-6,8,13-14,18-19,30H,4,7H2,1-2H3,(H2,27,34)/t13-,14+,18-,19-/m0/s1
SMILES: C(CNC(=O)CBr)CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
InChI: InChI=1S/C23H40BrNO17/c24-4-11(29)25-2-1-3-37-23-20(16(34)13(31)9(6-27)40-23)42-22-18(36)19(14(32)10(7-28)39-22)41-21-17(35)15(33)12(30)8(5-26)38-21/h8-10,12-23,26-28,30-36H,1-7H2,(H,25,29)/t8-,9-,10-,12-,13-,14-,15+,16+,17+,18+,19+,20+,21-,22-,23+/m1/s1
SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=N\O)/C3=CSC(=N3)N)C(=O)O)C4=CN=CS4
InChI: InChI=1S/C15H12N6O5S3/c16-15-18-6(3-28-15)8(20-26)11(22)19-9-12(23)21-10(14(24)25)5(2-27-13(9)21)7-1-17-4-29-7/h1,3-4,9,13,26H,2H2,(H2,16,18)(H,19,22)(H,24,25)/b20-8-/t9-,13-/m1/s1
SMILES: C[C@@H](C(=O)NCC1=CC=C(C=C1)F)OC(=O)CCN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C21H23FN2O5/c1-13(19(26)23-12-14-6-8-15(22)9-7-14)29-18(25)10-11-24-20(27)16-4-2-3-5-17(16)21(24)28/h2-3,6-9,13,16-17H,4-5,10-12H2,1H3,(H,23,26)/t13-,16-,17+/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)OC(F)(F)F)O)C(=O)N(C4=O)C(C)(C)C)C(=O)N(C2=O)C6=CC=CC=C6
InChI: InChI=1S/C32H31F3N2O6/c1-30(2,3)37-26(39)19-12-11-18-20(24(19)28(37)41)15-22-27(40)36(16-8-6-5-7-9-16)29(42)31(22,4)25(18)21-14-17(10-13-23(21)38)43-32(33,34)35/h5-11,13-14,19-20,22,24-25,38H,12,15H2,1-4H3/t19-,20+,22-,24-,25+,31+/m0/s1
SMILES: CC1=C(N2C=CC3=C(C2=N1)N[C@@H]([C@H]([C@@H]3OCCS(=O)C)O)C4=CC=CC=C4)C
InChI: InChI=1S/C21H25N3O3S/c1-13-14(2)24-10-9-16-18(21(24)22-13)23-17(15-7-5-4-6-8-15)19(25)20(16)27-11-12-28(3)26/h4-10,17,19-20,23,25H,11-12H2,1-3H3/t17-,19-,20-,28?/m1/s1
SMILES: C1CC[C@@H]2CN(CC[C@@H]2C1)C(=O)COC3=C(C=C(C=C3)[N+](=O)[O-])Cl
InChI: InChI=1S/C17H21ClN2O4/c18-15-9-14(20(22)23)5-6-16(15)24-11-17(21)19-8-7-12-3-1-2-4-13(12)10-19/h5-6,9,12-13H,1-4,7-8,10-11H2/t12-,13+/m0/s1
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])[O-])O)O)O)O.O.O.O.O.O.[K+].[K+]
InChI: InChI=1S/C6H13O9P.2K.5H2O/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13;;;;;;;/h2-10H,1H2,(H2,11,12,13);;;5*1H2/q;2*+1;;;;;/p-2/t2-,3+,4+,5-,6-;;;;;;;/m1......./s1
SMILES: CCOC(=O)[C@]1(CC=C[C@H]2[C@@H]1[C@@H](N(C(=O)C2)CC3=CC=CC=C3)CC4=CC=CC=C4)C
InChI: InChI=1S/C27H31NO3/c1-3-31-26(30)27(2)16-10-15-22-18-24(29)28(19-21-13-8-5-9-14-21)23(25(22)27)17-20-11-6-4-7-12-20/h4-15,22-23,25H,3,16-19H2,1-2H3/t22-,23+,25-,27+/m1/s1
SMILES: CC1=C(C(=CC=C1)C)NC(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O
InChI: InChI=1S/C24H30N2O5/c1-12(2)21(26-22(28)18-15-8-9-16(10-15)19(18)23(26)29)24(30)31-11-17(27)25-20-13(3)6-5-7-14(20)4/h5-7,12,15-16,18-19,21H,8-11H2,1-4H3,(H,25,27)/t15-,16+,18-,19+,21-/m0/s1
SMILES: CCCC1=CC=C(C=C1)C(=O)COC(=O)CN2C(=O)[C@]3(CCCC[C@@H]3C)NC2=O
InChI: InChI=1S/C22H28N2O5/c1-3-6-16-8-10-17(11-9-16)18(25)14-29-19(26)13-24-20(27)22(23-21(24)28)12-5-4-7-15(22)2/h8-11,15H,3-7,12-14H2,1-2H3,(H,23,28)/t15-,22+/m0/s1
SMILES: C1[C@H]2[C@@H](CS1(=O)=O)SC(=N2)NC3=CC(=C(C=C3)F)F
InChI: InChI=1S/C11H10F2N2O2S2/c12-7-2-1-6(3-8(7)13)14-11-15-9-4-19(16,17)5-10(9)18-11/h1-3,9-10H,4-5H2,(H,14,15)/t9-,10+/m0/s1
SMILES: CCOC1=C(C=CC(=C1)[C@H]2[C@H]3CN(CC=C3C(=C(C2(C#N)C#N)N)C#N)C)OCCN4CCOCC4
InChI: InChI=1S/C27H32N6O3/c1-3-35-24-14-19(4-5-23(24)36-13-10-33-8-11-34-12-9-33)25-22-16-32(2)7-6-20(22)21(15-28)26(31)27(25,17-29)18-30/h4-6,14,22,25H,3,7-13,16,31H2,1-2H3/t22-,25-/m0/s1
SMILES: CC(C)[C@H]1[C@@H](N(C1=O)C(=O)OC(C)(C)C)C2=CC=CC=C2
InChI: InChI=1S/C17H23NO3/c1-11(2)13-14(12-9-7-6-8-10-12)18(15(13)19)16(20)21-17(3,4)5/h6-11,13-14H,1-5H3/t13-,14-/m0/s1
SMILES: CON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OC(=O)NCC5=CC=CC=C5)CCCCO)CCCCO)OCC=C)N(CC6=CC7=C(C=C6)OCO7)C(=O)C8=CC=C(C=C8)C#N
InChI: InChI=1S/C52H56N4O10/c1-3-25-64-52-47(56(50(59)37-18-15-34(30-53)16-19-37)32-36-17-21-45-46(26-36)63-33-62-45)29-43(55-61-2)41-27-38(13-7-9-23-57)40(14-8-10-24-58)48(49(41)52)42-28-39(20-22-44(42)66-52)65-51(60)54-31-35-11-5-4-6-12-35/h3-6,11-12,15-22,26-28,38,40,47-49,57-58H,1,7-10,13-14,23-25,29,31-33H2,2H3,(H,54,60)/t38-,40+,47-,48+,49+,52+/m0/s1
SMILES: CCC1=C(C(=CC=C1)CC)NC(=O)CN2C[C@@H]([C@H]([C@@H]2C3=CC=C(C=C3)OC)C(=O)OCC)C4=CC5=C(C=C4)OCO5
InChI: InChI=1S/C33H38N2O6/c1-5-21-9-8-10-22(6-2)31(21)34-29(36)19-35-18-26(24-13-16-27-28(17-24)41-20-40-27)30(33(37)39-7-3)32(35)23-11-14-25(38-4)15-12-23/h8-17,26,30,32H,5-7,18-20H2,1-4H3,(H,34,36)/t26-,30-,32+/m1/s1
SMILES: C[C@@H]1CCC2[C@H]([C@H](O[C@H]3[C@@]24C1CC[C@@](O3)(OO4)C)OC(C5=CC=C(C=C5)F)C(=O)OC)C
InChI: InChI=1S/C24H31FO7/c1-13-5-10-18-14(2)21(28-19(20(26)27-4)15-6-8-16(25)9-7-15)29-22-24(18)17(13)11-12-23(3,30-22)31-32-24/h6-9,13-14,17-19,21-22H,5,10-12H2,1-4H3/t13-,14-,17?,18?,19?,21+,22-,23+,24-/m1/s1
SMILES: C[C@H]1[C@H]([C@H](C[C@@H](O1)OCCCCCOC2=CC3=C(C=C2)N(C4=NC5=CC=CC=C5C4=C3C)C)N)O
InChI: InChI=1S/C28H35N3O4/c1-17-21-15-19(33-13-7-4-8-14-34-25-16-22(29)27(32)18(2)35-25)11-12-24(21)31(3)28-26(17)20-9-5-6-10-23(20)30-28/h5-6,9-12,15,18,22,25,27,32H,4,7-8,13-14,16,29H2,1-3H3/t18-,22-,25+,27+/m0/s1
SMILES: C[C@@]1([C@H]([C@@H](C2=C(O1)C=CC(=C2)[N+](=O)[O-])NC(=NCC3=CC=CC=C3)NC#N)O)C(OC)OC
InChI: InChI=1S/C22H25N5O6/c1-22(20(31-2)32-3)19(28)18(16-11-15(27(29)30)9-10-17(16)33-22)26-21(25-13-23)24-12-14-7-5-4-6-8-14/h4-11,18-20,28H,12H2,1-3H3,(H2,24,25,26)/t18-,19+,22-/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)/C=C/C2=CC(=C(C=C2)OCC#N)OC
InChI: InChI=1S/C19H24N2O3/c1-14-5-3-4-6-16(14)21-19(22)10-8-15-7-9-17(24-12-11-20)18(13-15)23-2/h7-10,13-14,16H,3-6,12H2,1-2H3,(H,21,22)/b10-8+/t14-,16+/m0/s1
SMILES: CC1(C[C@@]2(CCS1)[C@@H](CC(=O)O2)C3=NC(=CS3)C4=CC=C(C=C4)Cl)C
InChI: InChI=1S/C19H20ClNO2S2/c1-18(2)11-19(7-8-25-18)14(9-16(22)23-19)17-21-15(10-24-17)12-3-5-13(20)6-4-12/h3-6,10,14H,7-9,11H2,1-2H3/t14-,19-/m0/s1
SMILES: CCOC(=O)N1CC=C2[C@@H](C1)[C@H](C(=C(C2(C#N)C#N)N)C#N)C3=CC=C(C=C3)OC
InChI: InChI=1S/C22H21N5O3/c1-3-30-21(28)27-9-8-18-17(11-27)19(14-4-6-15(29-2)7-5-14)16(10-23)20(26)22(18,12-24)13-25/h4-8,17,19H,3,9,11,26H2,1-2H3/t17-,19+/m1/s1
SMILES: C[C@@]12CC[C@@H](C1(C)C)C[C@H]2NC(=O)CC[NH+]3CCCCC3
InChI: InChI=1S/C18H32N2O/c1-17(2)14-7-9-18(17,3)15(13-14)19-16(21)8-12-20-10-5-4-6-11-20/h14-15H,4-13H2,1-3H3,(H,19,21)/p+1/t14-,15-,18+/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2CC(=O)NCC4CCCN(C4)C(=O)OC(C)(C)C)CC[C@@H]5[C@@]3(C=CC(=O)N5C)C
InChI: InChI=1S/C32H51N3O4/c1-30(2,3)39-29(38)35-17-7-8-21(20-35)19-33-27(36)18-22-9-11-24-23-10-12-26-32(5,16-14-28(37)34(26)6)25(23)13-15-31(22,24)4/h14,16,21-26H,7-13,15,17-20H2,1-6H3,(H,33,36)/t21?,22-,23+,24+,25+,26-,31-,32-/m1/s1
SMILES: C[C@]12CCCC(=C)[C@H]1C[C@H]3[C@@H](C2)OC(=O)[C@H]3CNCCC4=CNC5=C4C=C(C=C5)OC
InChI: InChI=1S/C26H34N2O3/c1-16-5-4-9-26(2)13-24-20(12-22(16)26)21(25(29)31-24)15-27-10-8-17-14-28-23-7-6-18(30-3)11-19(17)23/h6-7,11,14,20-22,24,27-28H,1,4-5,8-10,12-13,15H2,2-3H3/t20-,21+,22-,24-,26-/m1/s1
SMILES: CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)OCC(Cl)(Cl)Cl)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OCC8=CC=CC=C8
InChI: InChI=1S/C58H61Cl3O13/c1-63-55-53(68-36-45-28-16-6-17-29-45)51(66-34-43-24-12-4-13-25-43)49(64-32-41-20-8-2-9-21-41)47(73-55)38-70-56-54(69-37-46-30-18-7-19-31-46)52(67-35-44-26-14-5-15-27-44)50(65-33-42-22-10-3-11-23-42)48(74-56)39-71-57(62)72-40-58(59,60)61/h2-31,47-56H,32-40H2,1H3/t47-,48-,49-,50-,51+,52+,53-,54-,55+,56+/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)CN2C(=C(C(=N2)C)[N+](=O)[O-])C
InChI: InChI=1S/C16H24N4O5/c1-10-6-4-5-7-13(10)17-14(21)9-25-15(22)8-19-12(3)16(20(23)24)11(2)18-19/h10,13H,4-9H2,1-3H3,(H,17,21)/t10-,13+/m1/s1
SMILES: C1CC[C@@H]2[C@@H](C1)C(=O)N(C2=O)CN3CCN(CC3)S(=O)(=O)C4=CC=CC=C4F
InChI: InChI=1S/C19H24FN3O4S/c20-16-7-3-4-8-17(16)28(26,27)22-11-9-21(10-12-22)13-23-18(24)14-5-1-2-6-15(14)19(23)25/h3-4,7-8,14-15H,1-2,5-6,9-13H2/t14-,15-/m1/s1
SMILES: CC(=C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)O)CC[C@H]3[C@]2(CC[C@@H]3[C@@]4(CC[C@H](O4)C(C)(C)O)C)C)C
InChI: InChI=1S/C30H50O4/c1-19(2)20-11-17-29(7)23(27(20,5)15-14-25(31)32)10-9-21-22(12-16-28(21,29)6)30(8)18-13-24(34-30)26(3,4)33/h20-24,33H,1,9-18H2,2-8H3,(H,31,32)/t20-,21+,22-,23+,24-,27-,28+,29+,30-/m0/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC(=CC=C3)NC(=O)NC4=CC=C(C=C4)OC5=CC=CC=C5)CN6CCN(CC6)CC7=CC=CC=C7
InChI: InChI=1S/C43H46N4O5/c1-31-40(29-47-25-23-46(24-26-47)28-32-9-4-2-5-10-32)51-42(52-41(31)34-17-15-33(30-48)16-18-34)35-11-8-12-37(27-35)45-43(49)44-36-19-21-39(22-20-36)50-38-13-6-3-7-14-38/h2-22,27,31,40-42,48H,23-26,28-30H2,1H3,(H2,44,45,49)/t31-,40+,41+,42+/m1/s1
SMILES: C[C@@H]1CCC=C2[C@@]1([C@H]([C@H]3[C@@H](C2)OC(=O)[C@@H]3CN4CCN(CC4)CCO)O)C
InChI: InChI=1S/C21H34N2O4/c1-14-4-3-5-15-12-17-18(19(25)21(14,15)2)16(20(26)27-17)13-23-8-6-22(7-9-23)10-11-24/h5,14,16-19,24-25H,3-4,6-13H2,1-2H3/t14-,16-,17-,18-,19+,21-/m1/s1
SMILES: COCCNC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)OCC(=O)N2CCC[C@H]3[C@H]2CCCC3
InChI: InChI=1S/C21H29N3O6/c1-29-12-10-22-18-9-8-16(24(27)28)13-17(18)21(26)30-14-20(25)23-11-4-6-15-5-2-3-7-19(15)23/h8-9,13,15,19,22H,2-7,10-12,14H2,1H3/t15-,19+/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N2C(=C(N=N2)CO)CO)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C18H25N3O11/c1-8(24)28-7-14-15(29-9(2)25)16(30-10(3)26)17(31-11(4)27)18(32-14)21-13(6-23)12(5-22)19-20-21/h14-18,22-23H,5-7H2,1-4H3/t14-,15-,16+,17-,18-/m1/s1
SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C(=O)O
InChI: InChI=1S/C40H56O7/c1-24-14-19-39(35(44)45)20-21-40(23-47-33(43)13-9-26-8-11-28(41)29(22-26)46-7)27(34(39)25(24)2)10-12-31-37(5)17-16-32(42)36(3,4)30(37)15-18-38(31,40)6/h8-11,13,22,24-25,30-32,34,41-42H,12,14-21,23H2,1-7H3,(H,44,45)/b13-9+/t24-,25+,30?,31?,32+,34+,37+,38-,39+,40+/m1/s1
SMILES: CCCN(CC)[C@@H]1CC2=C([C@@H]1C3=CC=CC=C3)C=C(C=C2)O
InChI: InChI=1S/C20H25NO/c1-3-12-21(4-2)19-13-16-10-11-17(22)14-18(16)20(19)15-8-6-5-7-9-15/h5-11,14,19-20,22H,3-4,12-13H2,1-2H3/t19-,20+/m1/s1
SMILES: C[C@H]1[C@@H](C(=O)NC1=O)C(=O)[C@H](C(C)C)NC(=O)CC(C2=CC3=C(C=C2)OCCO3)NC(=O)/C=C/C4=CC=CC=C4
InChI: InChI=1S/C30H33N3O7/c1-17(2)27(28(36)26-18(3)29(37)33-30(26)38)32-25(35)16-21(20-10-11-22-23(15-20)40-14-13-39-22)31-24(34)12-9-19-7-5-4-6-8-19/h4-12,15,17-18,21,26-27H,13-14,16H2,1-3H3,(H,31,34)(H,32,35)(H,33,37,38)/b12-9+/t18-,21?,26+,27-/m0/s1
SMILES: CC(=O)OCC(=O)[C@@]12[C@@H](CC3C1(CC([C@]4(C3CC(=C5C4(CCC(=C5)OCCCl)C)C=O)F)O)C)OC(O2)(C)C
InChI: InChI=1S/C29H38ClFO8/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,14,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20?,21?,22?,24-,26?,27?,28+,29-/m1/s1