EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC1=CN(C(=O)N(C1=O)/C=C/C=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@@H](CC3=CC=C(C=C3)O)C(=O)OC)OCCSC(=O)C(C)(C)C)N=[N+]=[N-]
InChI: InChI=1S/C30H39N6O11PS/c1-19-17-36(29(42)35(26(19)39)11-6-12-37)25-16-22(32-34-31)24(47-25)18-46-48(43,45-13-14-49-28(41)30(2,3)4)33-23(27(40)44-5)15-20-7-9-21(38)10-8-20/h6-12,17,22-25,38H,13-16,18H2,1-5H3,(H,33,43)/b11-6+/t22-,23-,24+,25+,48?/m0/s1
SMILES: C1C[C@H]2[C@H](N[C@@H]([C@H](C1)C2O)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C20H23NO/c22-20-16-12-7-13-17(20)19(15-10-5-2-6-11-15)21-18(16)14-8-3-1-4-9-14/h1-6,8-11,16-22H,7,12-13H2/t16-,17-,18+,19+/m0/s1
SMILES: CC(C)OC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1[C@@H]([C@@H]([C@@H](CCC2=CC=CC=C2)O)O)SC3=CC=CC=C3)O)O
InChI: InChI=1S/C32H44O6S/c1-22(2)38-29(36)18-12-4-3-11-17-25-27(34)21-28(35)30(25)32(39-24-15-9-6-10-16-24)31(37)26(33)20-19-23-13-7-5-8-14-23/h3,5-11,13-16,22,25-28,30-35,37H,4,12,17-21H2,1-2H3/b11-3-/t25-,26+,27-,28+,30+,31+,32-/m0/s1
SMILES: CCC(CC)(CCCO[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)O
InChI: InChI=1S/C29H48O4/c1-6-29(32,7-2)16-9-17-33-21(4)25-13-14-26-22(10-8-15-28(25,26)5)11-12-23-18-24(30)19-27(31)20(23)3/h11-12,21,24-27,30-32H,3,6-10,13-19H2,1-2,4-5H3/b22-11+,23-12-/t21-,24+,25+,26-,27-,28+/m0/s1
SMILES: CC1=CC[C@]23CCC4C(=CCCC4(C)C)C[C@]25[C@@H]1C[C@@H]6[C@@]5(C(=C(C3=O)C(C)C)OC6(C)C)O
InChI: InChI=1S/C30H42O3/c1-17(2)23-24(31)28-13-10-18(3)21-15-22-27(6,7)33-25(23)30(22,32)29(21,28)16-19-9-8-12-26(4,5)20(19)11-14-28/h9-10,17,20-22,32H,8,11-16H2,1-7H3/t20?,21-,22+,28-,29+,30+/m1/s1
SMILES: C1=CC=C(C=C1)C#C[C@@]2([C@](OC(=S)O2)(COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C#CC6=CC=CC=C6)COC(C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=CC=C9
InChI: InChI=1S/C59H44O4S/c64-55-62-56(43-41-47-25-9-1-10-26-47,45-60-58(49-29-13-3-14-30-49,50-31-15-4-16-32-50)51-33-17-5-18-34-51)57(63-55,44-42-48-27-11-2-12-28-48)46-61-59(52-35-19-6-20-36-52,53-37-21-7-22-38-53)54-39-23-8-24-40-54/h1-40H,45-46H2/t56-,57+
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=CC(=C(C=C5)O)F)C(=O)N(C4=O)C6=CC=C(C=C6)NC7=CC=CC=C7)C(=O)N(C2=O)C8=CC=CC=C8
InChI: InChI=1S/C39H32FN3O5/c1-39-30(36(46)43(38(39)48)25-10-6-3-7-11-25)21-29-27(34(39)22-12-19-32(44)31(40)20-22)17-18-28-33(29)37(47)42(35(28)45)26-15-13-24(14-16-26)41-23-8-4-2-5-9-23/h2-17,19-20,28-30,33-34,41,44H,18,21H2,1H3/t28-,29+,30-,33-,34-,39+/m0/s1
SMILES: CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)COS(=O)(=O)C(F)(F)F)C
InChI: InChI=1S/C13H19F3O8S/c1-10(2)21-7-5-19-12(6-20-25(17,18)13(14,15)16)9(8(7)22-10)23-11(3,4)24-12/h7-9H,5-6H2,1-4H3/t7-,8-,9+,12+/m1/s1
SMILES: CC[C@@H](C)C[C@@H](C)/C=C/C(=O)O[C@@H]1[C@H]([C@]2(O[C@@H]([C@]([C@@]1(O2)C(=O)O)(C(=O)O)O)CO)CCC(=C)[C@@H]([C@@H](C)CC3=CC=CC=C3)OC(=O)C)O
InChI: InChI=1S/C35H48O13/c1-7-20(2)17-21(3)13-14-27(38)46-30-29(39)33(47-26(19-36)34(44,31(40)41)35(30,48-33)32(42)43)16-15-22(4)28(45-24(6)37)23(5)18-25-11-9-8-10-12-25/h8-14,20-21,23,26,28-30,36,39,44H,4,7,15-19H2,1-3,5-6H3,(H,40,41)(H,42,43)/b14-13+/t20-,21+,23+,26-,28+,29-,30-,33+,34-,35+/m1/s1
SMILES: COC1=C(C=C(C=C1)C(=O)[C@@H]2[C@H](C([C@@H]3N2C=CC4=CC=CC=C34)(C#N)C#N)C5=CSC=C5)OC
InChI: InChI=1S/C27H21N3O3S/c1-32-21-8-7-18(13-22(21)33-2)25(31)24-23(19-10-12-34-14-19)27(15-28,16-29)26-20-6-4-3-5-17(20)9-11-30(24)26/h3-14,23-24,26H,1-2H3/t23-,24+,26-/m1/s1
SMILES: COC(=O)[C@@H]1[C@H]2CC[C@H](N2)C[C@@H]1C3=CC=CC=C3
InChI: InChI=1S/C15H19NO2/c1-18-15(17)14-12(10-5-3-2-4-6-10)9-11-7-8-13(14)16-11/h2-6,11-14,16H,7-9H2,1H3/t11-,12+,13+,14-/m0/s1
SMILES: C[C@H](CCC(=O)NCCS(=O)(=S)O)[C@H]1CCC2[C@@]1(CCC3C2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na]
InChI: InChI=1S/C26H45NO5S2.Na/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29;/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/t16-,17+,18-,19-,20?,21?,22+,24?,25+,26-;/m1./s1
SMILES: CC(C)C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)C2=CC=C(C=C2)N3CCN(CC3)C
InChI: InChI=1S/C25H37N5O2/c1-18(2)16-20(17-26)27-25(32)22-6-4-5-7-23(22)28-24(31)19-8-10-21(11-9-19)30-14-12-29(3)13-15-30/h8-11,18,20,22-23H,4-7,12-16H2,1-3H3,(H,27,32)(H,28,31)/t20-,22+,23-/m0/s1
SMILES: C1C[C@@H]2C[C@H]1[C@@H]([C@@H]2C(=O)OCC(=O)C3=CC=C(C=C3)Cl)C(=O)C4=CC=CC=C4
InChI: InChI=1S/C23H21ClO4/c24-18-10-8-14(9-11-18)19(25)13-28-23(27)21-17-7-6-16(12-17)20(21)22(26)15-4-2-1-3-5-15/h1-5,8-11,16-17,20-21H,6-7,12-13H2/t16-,17+,20-,21+/m0/s1
SMILES: C1C[C@]([C@H]2[C@@H]1[C@@H]2C(=O)O)(C(=O)NCC(=O)O)N
InChI: InChI=1S/C10H14N2O5/c11-10(9(17)12-3-5(13)14)2-1-4-6(7(4)10)8(15)16/h4,6-7H,1-3,11H2,(H,12,17)(H,13,14)(H,15,16)/t4-,6-,7-,10-/m0/s1
SMILES: C1[C@H]2[C@H]3C[C@@H]4[C@H]([C@H]3[C@@H]1[C@@H]5[C@H]2O5)O4
InChI: InChI=1S/C10H12O2/c1-4-3-2-6-10(11-6)7(3)5(1)9-8(4)12-9/h3-10H,1-2H2/t3-,4+,5-,6-,7-,8+,9-,10-/m1/s1
SMILES: C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)C3=CC=CC=C3C(=O)NC4=CC=CC=C4C(F)(F)F
InChI: InChI=1S/C22H17F3N2O3/c23-22(24,25)16-10-4-5-11-17(16)26-19(28)15-9-3-6-12-18(15)27-20(29)13-7-1-2-8-14(13)21(27)30/h1-6,9-14H,7-8H2,(H,26,28)/t13-,14-/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)C2=CC(=C(C=C2)N(C)C)[N+](=O)[O-]
InChI: InChI=1S/C19H27N3O5/c1-12-7-5-6-8-15(12)20-18(23)13(2)27-19(24)14-9-10-16(21(3)4)17(11-14)22(25)26/h9-13,15H,5-8H2,1-4H3,(H,20,23)/t12-,13-,15+/m1/s1
SMILES: CCS[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)S(=O)C
InChI: InChI=1S/C22H31FO3S2/c1-5-27-21(28(4)26)11-9-16-17-7-6-14-12-15(24)8-10-19(14,2)22(17,23)18(25)13-20(16,21)3/h8,10,12,16-18,25H,5-7,9,11,13H2,1-4H3/t16-,17-,18-,19-,20-,21-,22-,28?/m0/s1
SMILES: CC(C)C(=O)[C@]12C[C@@H]([C@H]1C3=CC=CC=C3OC2=O)C4=CC=CC=C4
InChI: InChI=1S/C21H20O3/c1-13(2)19(22)21-12-16(14-8-4-3-5-9-14)18(21)15-10-6-7-11-17(15)24-20(21)23/h3-11,13,16,18H,12H2,1-2H3/t16-,18-,21+/m1/s1
SMILES: C1C[C@@]23C[C@@H](C[C@H]4[C@@H]2N(C1)C(=O)C4)OC3=O
InChI: InChI=1S/C12H15NO3/c14-9-5-7-4-8-6-12(11(15)16-8)2-1-3-13(9)10(7)12/h7-8,10H,1-6H2/t7-,8-,10+,12-/m1/s1
SMILES: CCOC(=O)C1=NC(=C(N=C1Cl)NC)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
InChI: InChI=1S/C13H18ClN3O6/c1-3-22-13(21)7-11(14)17-12(15-2)6(16-7)10-9(20)8(19)5(4-18)23-10/h5,8-10,18-20H,3-4H2,1-2H3,(H,15,17)/t5-,8-,9-,10+/m1/s1
SMILES: C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC[N+](C)(C)[O-])/C)OC)OC(=O)N)\C)C)O)OC
InChI: InChI=1S/C32H48N4O9/c1-18-14-22-27(34-12-13-36(5,6)42)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(43-7)30(45-32(33)41)21(4)16-20(3)28(38)26(15-18)44-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1
SMILES: C([C@@]1([C@H]2[C@@H]([C@@H]([C@@H]1O)O)OC(=N2)N)O)O
InChI: InChI=1S/C7H12N2O5/c8-6-9-4-3(14-6)2(11)5(12)7(4,13)1-10/h2-5,10-13H,1H2,(H2,8,9)/t2-,3+,4+,5-,7-/m0/s1
SMILES: CC1(N=C([C@H]2[NH+]1[C@H]2C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4)C
InChI: InChI=1S/C18H17N3O2/c1-18(2)19-15(12-6-4-3-5-7-12)17-16(20(17)18)13-8-10-14(11-9-13)21(22)23/h3-11,16-17H,1-2H3/p+1/t16-,17+,20?/m0/s1
SMILES: CCN1C(=NN=C1SCC(=O)N2CC[C@H]3CCCC[C@H]3C2)C4=CC=CS4
InChI: InChI=1S/C19H26N4OS2/c1-2-23-18(16-8-5-11-25-16)20-21-19(23)26-13-17(24)22-10-9-14-6-3-4-7-15(14)12-22/h5,8,11,14-15H,2-4,6-7,9-10,12-13H2,1H3/t14-,15+/m1/s1
SMILES: CC1(O[C@H]2CN([C@@H]([C@H]2O1)C(=O)NC(C)(C)CC(C)(C)C)C(=O)CCCC=C)C
InChI: InChI=1S/C22H38N2O4/c1-9-10-11-12-16(25)24-13-15-18(28-22(7,8)27-15)17(24)19(26)23-21(5,6)14-20(2,3)4/h9,15,17-18H,1,10-14H2,2-8H3,(H,23,26)/t15-,17-,18-/m0/s1
SMILES: CC12C(=O)N[C@@H]3CCCC[C@H]3N1C(=S)SC2=NC4=CC=CC=C4
InChI: InChI=1S/C17H19N3OS2/c1-17-14(21)19-12-9-5-6-10-13(12)20(17)16(22)23-15(17)18-11-7-3-2-4-8-11/h2-4,7-8,12-13H,5-6,9-10H2,1H3,(H,19,21)/t12-,13-,17?/m1/s1
SMILES: C[C@H]1C[C@@H]2[C@H](COC(O2)(C)C)O[C@@H]([C@H](C1)O[Si](C(C)C)(C(C)C)C(C)C)C/C=C/CO
InChI: InChI=1S/C25H48O5Si/c1-17(2)31(18(3)4,19(5)6)30-23-15-20(7)14-22-24(16-27-25(8,9)29-22)28-21(23)12-10-11-13-26/h10-11,17-24,26H,12-16H2,1-9H3/b11-10+/t20-,21+,22+,23-,24-/m0/s1
SMILES: CC(=O)O[C@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@@H]2CC[C@@]45[C@@]3(C=CC(=O)[C@@H]4O5)O)C
InChI: InChI=1S/C20H26O5/c1-11(21)24-16-4-3-13-12-5-10-20-17(25-20)15(22)7-9-19(20,23)14(12)6-8-18(13,16)2/h7,9,12-14,16-17,23H,3-6,8,10H2,1-2H3/t12-,13-,14+,16+,17+,18+,19+,20+/m1/s1
SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]2[C@@H]1CC(O2)CCCCC(=O)O)O)O
InChI: InChI=1S/C20H34O5/c1-2-3-4-7-14(21)10-11-16-17-12-15(8-5-6-9-20(23)24)25-19(17)13-18(16)22/h10-11,14-19,21-22H,2-9,12-13H2,1H3,(H,23,24)/b11-10+/t14-,15?,16+,17+,18+,19+/m0/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)O)C6=CC(=C(C(=C6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
InChI: InChI=1S/C37H30O18/c38-14-7-17(40)27-25(8-14)53-35(12-3-21(44)31(49)22(45)4-12)33(51)29(27)28-18(41)10-16(39)15-9-26(54-37(52)13-5-23(46)32(50)24(47)6-13)34(55-36(15)28)11-1-19(42)30(48)20(43)2-11/h1-8,10,26,29,33-35,38-51H,9H2/t26-,29+,33+,34-,35-/m1/s1
SMILES: C[C@]12C[C@@H]([C@@H]3[C@H]4CCC5(CC4=CC[C@H]3[C@@H]1CCC26OCCO6)OCCO5)O
InChI: InChI=1S/C22H32O5/c1-20-13-18(23)19-15-4-6-21(24-8-9-25-21)12-14(15)2-3-16(19)17(20)5-7-22(20)26-10-11-27-22/h2,15-19,23H,3-13H2,1H3/t15-,16-,17-,18-,19+,20-/m0/s1
SMILES: CC[C@H](C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]3([C@H]1[C@@]([C@@H](C[C@@H]3OC(=O)C)C)(C)C[C@@H](C4=CC(=O)OC4)OC(=O)C)COC(=O)C
InChI: InChI=1S/C31H44O11/c1-8-17(2)28(36)42-23-9-10-30(15-39-30)31(16-38-19(4)32)25(41-21(6)34)11-18(3)29(7,27(23)31)13-24(40-20(5)33)22-12-26(35)37-14-22/h12,17-18,23-25,27H,8-11,13-16H2,1-7H3/t17-,18+,23+,24-,25-,27+,29-,30-,31+/m0/s1
SMILES: CN1C(=O)N2CC=C3[C@H](N2C1=O)C[C@H]4C(=O)C(=CC(=O)[C@]4([C@H]3C5=C(C=CC6=CC=CC=C65)O)C7=CC=CC=C7)C8=CC=CC=C8
InChI: InChI=1S/C37H29N3O5/c1-38-35(44)39-19-18-26-29(40(39)36(38)45)21-28-34(43)27(22-10-4-2-5-11-22)20-31(42)37(28,24-13-6-3-7-14-24)33(26)32-25-15-9-8-12-23(25)16-17-30(32)41/h2-18,20,28-29,33,41H,19,21H2,1H3/t28-,29+,33+,37-/m0/s1
SMILES: CCCCCCCCCCCCCC[C@@H]([C@@H]1[C@@H](N=C(O1)C2=CC=CC=C2)CO[Si](C3=CC=CC=C3)(C4=CC=CC=C4)C(C)(C)C)O
InChI: InChI=1S/C41H59NO3Si/c1-5-6-7-8-9-10-11-12-13-14-15-25-32-38(43)39-37(42-40(45-39)34-26-19-16-20-27-34)33-44-46(41(2,3)4,35-28-21-17-22-29-35)36-30-23-18-24-31-36/h16-24,26-31,37-39,43H,5-15,25,32-33H2,1-4H3/t37-,38-,39-/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1N2C(=NN=C2S[C@H](C)C(=O)NC(=O)N)C3=CC=C(C=C3)OC
InChI: InChI=1S/C20H27N5O3S/c1-12-6-4-5-7-16(12)25-17(14-8-10-15(28-3)11-9-14)23-24-20(25)29-13(2)18(26)22-19(21)27/h8-13,16H,4-7H2,1-3H3,(H3,21,22,26,27)/t12-,13-,16-/m1/s1
SMILES: CC(=C)C1=CC(=CC=C1)C(C)(C)NC(=O)N(C)C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O
InChI: InChI=1S/C26H42N2O11/c1-13(2)14-7-6-8-15(9-14)26(3,4)27-25(37)28(5)10-16(31)19(33)23(17(32)11-29)39-24-22(36)21(35)20(34)18(12-30)38-24/h6-9,16-24,29-36H,1,10-12H2,2-5H3,(H,27,37)/t16-,17+,18+,19+,20-,21-,22+,23+,24-/m0/s1
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5(C(CCC5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O
InChI: InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20?,21?,22?,24-,25+,26+,27-,28-,29+,30?/m0/s1
SMILES: CCOC1=CC=C(C=C1)C(=O)OC[C@@H]2CCC[NH+]3[C@@H]2CCCC3
InChI: InChI=1S/C19H27NO3/c1-2-22-17-10-8-15(9-11-17)19(21)23-14-16-6-5-13-20-12-4-3-7-18(16)20/h8-11,16,18H,2-7,12-14H2,1H3/p+1/t16-,18+/m0/s1
SMILES: C[C@@H]1CC[C@@]2(CC[C@@H]([C@@H](O2)[C@H](C)CCCOCC3=CC=CC=C3)C)O[C@H]1CC[C@H](C)C=C
InChI: InChI=1S/C29H46O3/c1-6-22(2)14-15-27-23(3)16-18-29(31-27)19-17-25(5)28(32-29)24(4)11-10-20-30-21-26-12-8-7-9-13-26/h6-9,12-13,22-25,27-28H,1,10-11,14-21H2,2-5H3/t22-,23-,24-,25+,27+,28+,29-/m1/s1
SMILES: CCCCCCCCCCCC(=O)N(CC1=CC=CC2=CC=CC=C21)[C@H]3CC(=NOC)C4=C[C@@H]([C@H]([C@H]5[C@@H]4[C@@]3(OC6=C5C=C(C=C6)OC(=O)NCC7=CC=CC=C7)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C59H77N3O8/c1-4-6-7-8-9-10-11-12-16-32-55(65)62(42-46-29-23-28-44-26-17-18-30-48(44)46)54-40-52(61-67-3)50-38-45(27-19-21-35-63)49(31-20-22-36-64)56-51-39-47(69-58(66)60-41-43-24-14-13-15-25-43)33-34-53(51)70-59(54,57(50)56)68-37-5-2/h5,13-15,17-18,23-26,28-30,33-34,38-39,45,49,54,56-57,63-64H,2,4,6-12,16,19-22,27,31-32,35-37,40-42H2,1,3H3,(H,60,66)/t45-,49+,54-,56+,57+,59+/m0/s1
SMILES: C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C(=O)[C@H](C(=O)O[C@@H]([C@@]3([C@H]([C@H](C(=O)[C@@H](C[C@@]2(C)O)C)C)NC(=O)O3)C)CCNC(=O)CC4=NOC5=CC=CC=C54)C)C)O)N(C)C
InChI: InChI=1S/C39H56N4O12/c1-19-18-38(6,50)34(53-36-32(47)26(43(8)9)16-20(2)51-36)22(4)31(46)23(5)35(48)52-28(39(7)33(21(3)30(19)45)41-37(49)54-39)14-15-40-29(44)17-25-24-12-10-11-13-27(24)55-42-25/h10-13,19-23,26,28,32-34,36,47,50H,14-18H2,1-9H3,(H,40,44)(H,41,49)/t19-,20-,21+,22+,23-,26+,28-,32-,33+,34-,36+,38-,39-/m1/s1
SMILES: COC1=CC=C(C=C1)C2=CC3=C(C=C2)NC(=O)[C@@H]4[C@H](CCN4C3=O)NC(=O)COCC(=O)[O-]
InChI: InChI=1S/C23H23N3O7/c1-32-15-5-2-13(3-6-15)14-4-7-17-16(10-14)23(31)26-9-8-18(21(26)22(30)25-17)24-19(27)11-33-12-20(28)29/h2-7,10,18,21H,8-9,11-12H2,1H3,(H,24,27)(H,25,30)(H,28,29)/p-1/t18-,21-/m0/s1
SMILES: CC1(CC(=O)[C@H]2[C@@H](N3C(=NC(=N3)C(F)(F)F)NC2=C1)C4=CC=C(C=C4)[N+](=O)[O-])C
InChI: InChI=1S/C18H16F3N5O3/c1-17(2)7-11-13(12(27)8-17)14(9-3-5-10(6-4-9)26(28)29)25-16(22-11)23-15(24-25)18(19,20)21/h3-7,13-14H,8H2,1-2H3,(H,22,23,24)/t13-,14-/m0/s1
SMILES: COC1=CC=C(C=C1)N[C@H]2[C@@H](COC3=CC=CC=C23)NC(=O)C4=CC=CC=C4CO
InChI: InChI=1S/C24H24N2O4/c1-29-18-12-10-17(11-13-18)25-23-20-8-4-5-9-22(20)30-15-21(23)26-24(28)19-7-3-2-6-16(19)14-27/h2-13,21,23,25,27H,14-15H2,1H3,(H,26,28)/t21-,23-/m1/s1
SMILES: C[C@H](/C=C/I)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
InChI: InChI=1S/C23H33IO2/c1-15(10-12-24)20-8-9-21-17(5-4-11-23(20,21)3)6-7-18-13-19(25)14-22(26)16(18)2/h6-7,10,12,15,19-22,25-26H,2,4-5,8-9,11,13-14H2,1,3H3/b12-10+,17-6+,18-7-/t15-,19-,20-,21+,22+,23-/m1/s1
SMILES: COC1=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=O
InChI: InChI=1S/C50H62N2O11/c1-3-25-60-50-46(52(21-26-59-27-24-55)49(57)35-15-16-35)31-43(51-61-33-34-11-5-4-6-12-34)41-29-36(13-7-9-22-53)40(14-8-10-23-54)47(48(41)50)42-30-39(18-20-45(42)63-50)62-38-17-19-44(58-2)37(28-38)32-56/h3-6,11-12,17-20,28-30,32,35-36,40,46-48,53-55H,1,7-10,13-16,21-27,31,33H2,2H3/t36-,40+,46-,47+,48+,50+/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)C4=CC=CC(=C4)CNC(=O)C5=C(C(=C(C(=C5F)F)F)F)F)CN(C)[C@@H](C)[C@@H](C6=CC=CC=C6)O
InChI: InChI=1S/C43H41F5N2O5/c1-24-33(22-50(3)25(2)40(52)28-10-5-4-6-11-28)54-43(55-41(24)29-17-15-26(23-51)16-18-29)32-14-8-13-31(20-32)30-12-7-9-27(19-30)21-49-42(53)34-35(44)37(46)39(48)38(47)36(34)45/h4-20,24-25,33,40-41,43,51-52H,21-23H2,1-3H3,(H,49,53)/t24-,25+,33+,40+,41+,43+/m1/s1
SMILES: CN(CCC1=CC2=C(C=C1)OCO2)[C@H]3CCCC[C@H]3N4CCCC4.Br.Br
InChI: InChI=1S/C20H30N2O2.2BrH/c1-21(13-10-16-8-9-19-20(14-16)24-15-23-19)17-6-2-3-7-18(17)22-11-4-5-12-22;;/h8-9,14,17-18H,2-7,10-13,15H2,1H3;2*1H/t17-,18+;;/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]3[C@H]2OC(OC3)C4=CC=CC=C4)OC)NC(=O)C)OCC5=CC=CC=C5)OC(=O)C)OC(=O)C
InChI: InChI=1S/C33H41NO12/c1-18-26(42-20(3)36)29(43-21(4)37)30(39-16-22-12-8-6-9-13-22)33(41-18)46-28-25(34-19(2)35)32(38-5)44-24-17-40-31(45-27(24)28)23-14-10-7-11-15-23/h6-15,18,24-33H,16-17H2,1-5H3,(H,34,35)/t18-,24+,25+,26+,27+,28+,29+,30-,31?,32-,33+/m0/s1
SMILES: C[C@@H]1[C@H](C(=O)[C@H](C(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O
InChI: InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,11-,13-,15?/m1/s1
SMILES: CC(C)(C)C(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]([C@@H](C=C)OCC2=CC=C(C=C2)OC)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
InChI: InChI=1S/C54H71NO14/c1-15-40(62-28-32-24-26-33(61-14)27-25-32)39(55-50(60)65-29-38-36-22-18-16-20-34(36)35-21-17-19-23-37(35)38)30-63-45-44(69-49(59)54(11,12)13)43(68-48(58)53(8,9)10)42(67-47(57)52(5,6)7)41(66-45)31-64-46(56)51(2,3)4/h15-27,38-45H,1,28-31H2,2-14H3,(H,55,60)/t39-,40+,41+,42-,43-,44+,45+/m0/s1
SMILES: CC[C@H]1[C@@H]2CC[C@@H]([C@]2(CC[C@@H]1[C@]3(CC[C@H]([C@H](C3)CC=C)O)C)C)[C@H](C)CCCC(C)C
InChI: InChI=1S/C30H54O/c1-8-11-23-20-29(6,18-17-28(23)31)26-16-19-30(7)25(14-15-27(30)24(26)9-2)22(5)13-10-12-21(3)4/h8,21-28,31H,1,9-20H2,2-7H3/t22-,23+,24-,25-,26+,27+,28-,29+,30-/m1/s1
SMILES: CC(C)N1CC=C2[C@H](C1)[C@@H](C(C(=C2C#N)N)(C#N)C#N)C3=CC=CC=C3Cl
InChI: InChI=1S/C21H20ClN5/c1-13(2)27-8-7-14-16(9-23)20(26)21(11-24,12-25)19(17(14)10-27)15-5-3-4-6-18(15)22/h3-7,13,17,19H,8,10,26H2,1-2H3/t17-,19-/m0/s1
SMILES: C1[C@H]([C@]12[C@@H](C(=O)N2C3=CC=CC=C3)OC4=CC=CC=C4)C#N
InChI: InChI=1S/C18H14N2O2/c19-12-13-11-18(13)16(22-15-9-5-2-6-10-15)17(21)20(18)14-7-3-1-4-8-14/h1-10,13,16H,11H2/t13-,16+,18-/m0/s1
SMILES: C[C@@H]1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)C3=CC=C(C=C3)OC4=CC(=C(C=C4)C)C
InChI: InChI=1S/C23H23NO3/c1-14-7-10-19(13-16(14)3)27-18-11-8-17(9-12-18)24-22(25)20-6-4-5-15(2)21(20)23(24)26/h4-5,7-13,15,20-21H,6H2,1-3H3/t15-,20-,21-/m1/s1
SMILES: C[C@]12CCC(C(C1CC[C@@]3(C2C(=O)C=C4C3(CC5[C@@]6([C@H]4C[C@@](C(C6)O5)(C)C(=O)O)C)C)C)(C)C)O
InChI: InChI=1S/C30H44O5/c1-25(2)19-8-11-29(6)23(26(19,3)10-9-20(25)32)18(31)12-16-17-13-28(5,24(33)34)21-14-27(17,4)22(35-21)15-30(16,29)7/h12,17,19-23,32H,8-11,13-15H2,1-7H3,(H,33,34)/t17-,19?,20?,21?,22?,23?,26-,27-,28+,29+,30?/m0/s1
SMILES: CCOC(=O)N1CC[NH+](CC1)C[C@H](CO[C@@H]2C[C@@H](CC[C@@H]2C(C)C)C)O
InChI: InChI=1S/C20H38N2O4/c1-5-25-20(24)22-10-8-21(9-11-22)13-17(23)14-26-19-12-16(4)6-7-18(19)15(2)3/h15-19,23H,5-14H2,1-4H3/p+1/t16-,17-,18-,19-/m1/s1
SMILES: C[C@]12[C@H]3[C@@H]4C[C@H]([C@H]3[C@](C1=O)(C5=C2C6=CC=CC=C6C7=CC=CC=C75)C)C=C4
InChI: InChI=1S/C26H22O/c1-25-20-14-11-12-15(13-14)21(20)26(2,24(25)27)23-19-10-6-4-8-17(19)16-7-3-5-9-18(16)22(23)25/h3-12,14-15,20-21H,13H2,1-2H3/t14-,15+,20-,21+,25+,26-
SMILES: C[C@@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)NC3=CC=C(C=C3)C(=O)N
InChI: InChI=1S/C18H22N4O4/c1-11-4-2-3-9-18(11)16(25)22(17(26)21-18)10-14(23)20-13-7-5-12(6-8-13)15(19)24/h5-8,11H,2-4,9-10H2,1H3,(H2,19,24)(H,20,23)(H,21,26)/t11-,18+/m1/s1
SMILES: C1[C@H]([C@H](C(=O)C=C1C2=CC=CC=C2)N3C4=CC=CC=C4N=N3)C5=CC=CC=C5
InChI: InChI=1S/C24H19N3O/c28-23-16-19(17-9-3-1-4-10-17)15-20(18-11-5-2-6-12-18)24(23)27-22-14-8-7-13-21(22)25-26-27/h1-14,16,20,24H,15H2/t20-,24+/m0/s1
SMILES: CC1(O[C@H]([C@@H](O1)CCO[Si](C)(C)C(C)(C)C)CC/C=C/CO)C
InChI: InChI=1S/C18H36O4Si/c1-17(2,3)23(6,7)20-14-12-16-15(11-9-8-10-13-19)21-18(4,5)22-16/h8,10,15-16,19H,9,11-14H2,1-7H3/b10-8+/t15-,16-/m0/s1
SMILES: COC(=O)C(=O)[C@@H]1[C@@H]([C@H]([C@@H](O1)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OC(=O)C4=CC=CC=C4
InChI: InChI=1S/C28H26O8/c1-32-27(31)22(29)23-24(35-26(30)21-15-9-4-10-16-21)25(33-17-19-11-5-2-6-12-19)28(36-23)34-18-20-13-7-3-8-14-20/h2-16,23-25,28H,17-18H2,1H3/t23-,24+,25-,28-/m1/s1
SMILES: CCCCOC(=O)C(CO)NC(=O)O[C@@H]1CCC(CC1OC)CC(C)C2CC(=O)C(/C=C(/[C@H](C(C(=O)[C@@H](CC(/C=C/C=C/C=C(/C(CC3CC[C@H]([C@@](O3)(C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)O)C)OC)\C)C)C)OC)O)\C)C
InChI: InChI=1S/C59H92N2O17/c1-12-13-27-75-56(68)44(34-62)60-58(70)77-47-25-23-42(31-50(47)73-10)30-38(5)49-33-46(63)37(4)29-40(7)52(65)53(74-11)51(64)39(6)28-35(2)19-15-14-16-20-36(3)48(72-9)32-43-24-22-41(8)59(71,78-43)54(66)55(67)61-26-18-17-21-45(61)57(69)76-49/h14-16,19-20,29,35,37-39,41-45,47-50,52-53,62,65,71H,12-13,17-18,21-28,30-34H2,1-11H3,(H,60,70)/b16-14+,19-15+,36-20+,40-29+/t35?,37?,38?,39-,41-,42?,43?,44?,45+,47-,48?,49?,50?,52-,53?,59-/m1/s1
SMILES: C[C@]1([C@@](OC(C1=C)OC)(CCC=C)C)[CH2-].C1=CC=C(C(=C1)N/C=C/2\C(=O)C=CC=C2)N/C=C/3\C(=O)C=CC=C3.[Co]
InChI: InChI=1S/C20H16N2O2.C13H21O2.Co/c23-19-11-5-1-7-15(19)13-21-17-9-3-4-10-18(17)22-14-16-8-2-6-12-20(16)24;1-7-8-9-13(5)12(3,4)10(2)11(14-6)15-13;/h1-14,21-22H;7,11H,1-3,8-9H2,4-6H3;/q;-1;/b15-13-,16-14-;;/t;11?,12-,13+;/m.1./s1
SMILES: CC1=CC(=O)C2=C(C1=O)C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]2C5=CC(=C(C(=C5)Br)O)OC)C(=O)N(C4=O)C6CCN(CC6)CC7=CC=CC=C7
InChI: InChI=1S/C36H35BrN2O6/c1-19-14-28(40)32-26(33(19)41)17-25-23(30(32)21-15-27(37)34(42)29(16-21)45-2)8-9-24-31(25)36(44)39(35(24)43)22-10-12-38(13-11-22)18-20-6-4-3-5-7-20/h3-8,14-16,22,24-25,30-31,42H,9-13,17-18H2,1-2H3/t24-,25+,30-,31-/m0/s1
SMILES: C[C@@H]1CCCC[C@H]1N2C(=O)C(=O)N(C2=O)CC(=O)NC3=C(C=CC(=C3)[N+](=O)[O-])F
InChI: InChI=1S/C18H19FN4O6/c1-10-4-2-3-5-14(10)22-17(26)16(25)21(18(22)27)9-15(24)20-13-8-11(23(28)29)6-7-12(13)19/h6-8,10,14H,2-5,9H2,1H3,(H,20,24)/t10-,14-/m1/s1
SMILES: COC1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H](C2=O)C([NH2+][C@@H]3C(=O)OC)(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F
InChI: InChI=1S/C27H22F2N2O5/c1-35-20-13-11-19(12-14-20)31-24(32)21-22(25(31)33)27(30-23(21)26(34)36-2,15-3-7-17(28)8-4-15)16-5-9-18(29)10-6-16/h3-14,21-23,30H,1-2H3/p+1/t21-,22-,23-/m0/s1
SMILES: CCC=CC(=O)N(CC12CC3CC(C1)CC(C3)C2)[C@@H]4C=C([C@H]5[C@@H]([C@H]4O)OC6=C5C=C(C=C6OC)C=O)C(=O)NCCO
InChI: InChI=1S/C33H42N2O7/c1-3-4-5-27(38)35(18-33-14-19-8-20(15-33)10-21(9-19)16-33)25-13-24(32(40)34-6-7-36)28-23-11-22(17-37)12-26(41-2)30(23)42-31(28)29(25)39/h4-5,11-13,17,19-21,25,28-29,31,36,39H,3,6-10,14-16,18H2,1-2H3,(H,34,40)/t19?,20?,21?,25-,28+,29+,31+,33?/m1/s1
SMILES: C[C@]1([C@H]([C@H](O[C@H]2[C@H]1O[C@@H](OC2)C3=CC=CC=C3)OC)N(CC4=CC=CC=C4)CC5=CC=CC=C5)O
InChI: InChI=1S/C29H33NO5/c1-29(31)25(30(18-21-12-6-3-7-13-21)19-22-14-8-4-9-15-22)28(32-2)34-24-20-33-27(35-26(24)29)23-16-10-5-11-17-23/h3-17,24-28,31H,18-20H2,1-2H3/t24-,25+,26-,27-,28+,29-/m1/s1
SMILES: COCOCC1=C[C@H]2[C@@H]([C@]3([C@@H]1CC(=O)O3)C#C[Si](C)(C)C)OC4(O2)CCCCC4
InChI: InChI=1S/C22H32O6Si/c1-24-15-25-14-16-12-18-20(28-21(26-18)8-6-5-7-9-21)22(10-11-29(2,3)4)17(16)13-19(23)27-22/h12,17-18,20H,5-9,13-15H2,1-4H3/t17-,18+,20+,22-/m1/s1
SMILES: COC1=CC(=C(C=C1)OC)C=CC2=CC=C(C=C2)N3C(=O)[C@H]4CC=C5[C@H]([C@H]4C3=O)C[C@H]6C(=O)N(C(=O)[C@]6([C@H]5C7=CC(=C(C=C7)OC)O)C8=CC=CC=C8)C9=CC(=CC=C9)Cl
InChI: InChI=1S/C49H41ClN2O8/c1-58-35-19-23-41(59-2)29(24-35)15-12-28-13-17-33(18-14-28)51-45(54)37-21-20-36-38(43(37)47(51)56)27-39-46(55)52(34-11-7-10-32(50)26-34)48(57)49(39,31-8-5-4-6-9-31)44(36)30-16-22-42(60-3)40(53)25-30/h4-20,22-26,37-39,43-44,53H,21,27H2,1-3H3/t37-,38+,39-,43-,44-,49+/m0/s1
SMILES: C1OC2=C(O1)C=C(C=C2)CN3C(=O)[C@@H]4[C@@H]([NH2+][C@]5([C@@H]4C3=O)C6=CC=CC=C6NC5=O)CCC(=O)N
InChI: InChI=1S/C24H22N4O6/c25-18(29)8-6-15-19-20(24(27-15)13-3-1-2-4-14(13)26-23(24)32)22(31)28(21(19)30)10-12-5-7-16-17(9-12)34-11-33-16/h1-5,7,9,15,19-20,27H,6,8,10-11H2,(H2,25,29)(H,26,32)/p+1/t15-,19+,20-,24-/m0/s1
SMILES: C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@]1(C(=O)C[C@@H]3[C@@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI: InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16+,17+,18+,19+,22+,23-,24+/m0/s1
SMILES: CC(C)C(=O)OC[C@@H]1[C@H]2[C@H]([C@@H](O1)O)OC(O2)(C)C
InChI: InChI=1S/C12H20O6/c1-6(2)10(13)15-5-7-8-9(11(14)16-7)18-12(3,4)17-8/h6-9,11,14H,5H2,1-4H3/t7-,8+,9-,11-/m1/s1
SMILES: CCOC(=O)C1=NN[C@@H]2[C@H]1C(=O)N(C2=O)C3=CC=CC=C3C(F)(F)F
InChI: InChI=1S/C15H12F3N3O4/c1-2-25-14(24)11-9-10(19-20-11)13(23)21(12(9)22)8-6-4-3-5-7(8)15(16,17)18/h3-6,9-10,19H,2H2,1H3/t9-,10-/m1/s1
SMILES: CC1=CC(=C2[C@@H]3C=CC[C@H]3[C@H](NC2=C1)C4=CC=C(C=C4)S(=O)(=O)N5CCOCC5)C
InChI: InChI=1S/C24H28N2O3S/c1-16-14-17(2)23-20-4-3-5-21(20)24(25-22(23)15-16)18-6-8-19(9-7-18)30(27,28)26-10-12-29-13-11-26/h3-4,6-9,14-15,20-21,24-25H,5,10-13H2,1-2H3/t20-,21-,24-/m1/s1
SMILES: C1CC2CCC1[C@@H]([C@@H]2C(=O)[O-])C(=O)NC3=CC4=C(C=C3)OCCO4
InChI: InChI=1S/C18H21NO5/c20-17(15-10-1-3-11(4-2-10)16(15)18(21)22)19-12-5-6-13-14(9-12)24-8-7-23-13/h5-6,9-11,15-16H,1-4,7-8H2,(H,19,20)(H,21,22)/p-1/t10?,11?,15-,16+/m0/s1
SMILES: CCN(CC)S(=O)(=O)C1=CC=C(C=C1)[C@@H](C)NC(=S)N[C@H]2CCCC[C@@H]2C
InChI: InChI=1S/C20H33N3O2S2/c1-5-23(6-2)27(24,25)18-13-11-17(12-14-18)16(4)21-20(26)22-19-10-8-7-9-15(19)3/h11-16,19H,5-10H2,1-4H3,(H2,21,22,26)/t15-,16+,19-/m0/s1
SMILES: C1=CC=C(C=C1)COC2=CC=CC=C2C(=O)[C@@H]3[C@@H](O3)C4=CC=C(C=C4)C(=O)O
InChI: InChI=1S/C23H18O5/c24-20(22-21(28-22)16-10-12-17(13-11-16)23(25)26)18-8-4-5-9-19(18)27-14-15-6-2-1-3-7-15/h1-13,21-22H,14H2,(H,25,26)/t21-,22+/m0/s1
SMILES: C[C@@H]1CC[C@H]2[C@H](C(OC3[C@@]24[C@H]1CC[C@@](O3)(OO4)C)O)CCCC5=CC(=CC=C5)F
InChI: InChI=1S/C23H31FO5/c1-14-9-10-19-17(8-4-6-15-5-3-7-16(24)13-15)20(25)26-21-23(19)18(14)11-12-22(2,27-21)28-29-23/h3,5,7,13-14,17-21,25H,4,6,8-12H2,1-2H3/t14-,17-,18+,19+,20?,21?,22+,23-/m1/s1