EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1C[C@H]2C[C@H]1C[C@@H]2CC(=O)NC3=CC(=C(C=C3)Cl)Cl
InChI: InChI=1S/C15H17Cl2NO/c16-13-4-3-12(8-14(13)17)18-15(19)7-11-6-9-1-2-10(11)5-9/h3-4,8-11H,1-2,5-7H2,(H,18,19)/t9-,10-,11+/m0/s1
SMILES: CCCC1(C(=O)N(C(=O)N1)CC(=O)NNC(=S)N[C@@H]2CCC[C@H]([C@@H]2C)C)CCC
InChI: InChI=1S/C20H35N5O3S/c1-5-10-20(11-6-2)17(27)25(19(28)22-20)12-16(26)23-24-18(29)21-15-9-7-8-13(3)14(15)4/h13-15H,5-12H2,1-4H3,(H,22,28)(H,23,26)(H2,21,24,29)/t13-,14+,15-/m1/s1
SMILES: COC1=CC=CC=C1C(=O)N2[C@H]([C@@H]3CCC/C(=C\C4=CC=CO4)/C3=N2)C5=CC=CO5
InChI: InChI=1S/C24H22N2O4/c1-28-20-11-3-2-9-18(20)24(27)26-23(21-12-6-14-30-21)19-10-4-7-16(22(19)25-26)15-17-8-5-13-29-17/h2-3,5-6,8-9,11-15,19,23H,4,7,10H2,1H3/b16-15+/t19-,23-/m1/s1
SMILES: C[C@@H]1[C@H]([C@@H]([C@@H](O1)N2C=C(C(=NC2=O)N)I)F)O
InChI: InChI=1S/C9H11FIN3O3/c1-3-6(15)5(10)8(17-3)14-2-4(11)7(12)13-9(14)16/h2-3,5-6,8,15H,1H3,(H2,12,13,16)/t3-,5+,6-,8-/m1/s1
SMILES: C[C@@H]1CCC[C@H]([C@]1(CN2C=NC=N2)O)OC3=CC=C(C=C3)Cl
InChI: InChI=1S/C16H20ClN3O2/c1-12-3-2-4-15(22-14-7-5-13(17)6-8-14)16(12,21)9-20-11-18-10-19-20/h5-8,10-12,15,21H,2-4,9H2,1H3/t12-,15-,16-/m1/s1
SMILES: C[C@H]1[C@@H]([C@@H](OC1=O)CCCCCCCCCCCCCC(=O)C)C(=O)OC
InChI: InChI=1S/C22H38O5/c1-17(23)15-13-11-9-7-5-4-6-8-10-12-14-16-19-20(22(25)26-3)18(2)21(24)27-19/h18-20H,4-16H2,1-3H3/t18-,19-,20-/m0/s1
SMILES: [3H]C([C@@H]1[C@H](N(C1=O)C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC)C([3H])C([3H])C4=CC=CC=C4
InChI: InChI=1S/C26H27NO3/c1-29-22-15-11-20(12-16-22)25-24(10-6-9-19-7-4-3-5-8-19)26(28)27(25)21-13-17-23(30-2)18-14-21/h3-5,7-8,11-18,24-25H,6,9-10H2,1-2H3/t24-,25-/m1/s1/i6T,9T,10T/t6?,9?,10?,24-,25-
SMILES: C1C2C([C@H]([C@@H](O2)N3C=C(C(=NC3=O)N)Br)O)OP(=O)(O1)O
InChI: InChI=1S/C9H11BrN3O7P/c10-3-1-13(9(15)12-7(3)11)8-5(14)6-4(19-8)2-18-21(16,17)20-6/h1,4-6,8,14H,2H2,(H,16,17)(H2,11,12,15)/t4?,5-,6?,8-/m1/s1
SMILES: CCN1C(=NN=C1S[C@H](C)C(=O)N[C@H]2CCC[C@@H]([C@@H]2C)C)C3=CC=C(C=C3)OC
InChI: InChI=1S/C22H32N4O2S/c1-6-26-20(17-10-12-18(28-5)13-11-17)24-25-22(26)29-16(4)21(27)23-19-9-7-8-14(2)15(19)3/h10-16,19H,6-9H2,1-5H3,(H,23,27)/t14-,15-,16+,19-/m0/s1
SMILES: C[C@H]1[C@@H]2CC[C@]3(C=C/C(=N/O)/C(=C3[C@H]2OC1=O)C)C
InChI: InChI=1S/C15H19NO3/c1-8-10-4-6-15(3)7-5-11(16-18)9(2)12(15)13(10)19-14(8)17/h5,7-8,10,13,18H,4,6H2,1-3H3/b16-11-/t8-,10-,13-,15-/m0/s1
SMILES: C1CC[C@@H]2[C@H](C1)CCCN2C(=O)COC(=O)/C=C/C3=CC=CC=C3[N+](=O)[O-]
InChI: InChI=1S/C20H24N2O5/c23-19(21-13-5-8-15-6-1-3-9-17(15)21)14-27-20(24)12-11-16-7-2-4-10-18(16)22(25)26/h2,4,7,10-12,15,17H,1,3,5-6,8-9,13-14H2/b12-11+/t15-,17-/m1/s1
SMILES: CC1([C@@H]2[C@H]1C(N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)N[C@H](CN3CC4=CC=CC=C4S3(=O)=O)C5CCCCC5)C(=O)NC(CC6CC6)C(=O)C(=O)N)C
InChI: InChI=1S/C37H54N6O7S/c1-36(2,3)31(34(47)43-19-24-28(37(24,4)5)29(43)33(46)39-25(17-21-15-16-21)30(44)32(38)45)41-35(48)40-26(22-11-7-6-8-12-22)20-42-18-23-13-9-10-14-27(23)51(42,49)50/h9-10,13-14,21-22,24-26,28-29,31H,6-8,11-12,15-20H2,1-5H3,(H2,38,45)(H,39,46)(H2,40,41,48)/t24-,25?,26+,28-,29?,31+/m0/s1
SMILES: CCCCCCC[C@H](CCO[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)COC)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OCCOP(=O)(O)O)OCCOCCOCCCCCC)OCCOCCOCCCCCC)O)NC(=O)CCCCCCCCC/C=C\CCCCCC)OC
InChI: InChI=1S/C64H125NO23P2/c1-7-11-15-19-20-21-22-23-24-25-26-27-28-30-32-36-56(66)65-57-60(80-40-37-53(75-6)35-31-29-16-12-8-2)59(88-90(71,72)73)55(51-74-5)87-63(57)84-52-54-58(67)61(81-47-45-78-43-41-76-38-33-17-13-9-3)62(64(86-54)83-49-50-85-89(68,69)70)82-48-46-79-44-42-77-39-34-18-14-10-4/h21-22,53-55,57-64,67H,7-20,23-52H2,1-6H3,(H,65,66)(H2,68,69,70)(H2,71,72,73)/b22-21-/t53-,54-,55-,57-,58-,59-,60-,61+,62-,63-,64+/m1/s1
SMILES: C/C=C/[C@@H]1[C@H]2CO[C@@]3([C@H]2C(=C[C@H]1C3=O)C(=O)OC)OC
InChI: InChI=1S/C15H18O5/c1-4-5-8-9-6-10(14(17)18-2)12-11(8)7-20-15(12,19-3)13(9)16/h4-6,8-9,11-12H,7H2,1-3H3/b5-4+/t8-,9+,11+,12-,15+/m0/s1
SMILES: C1=CC(=O)N(C2=NNN=C21)[C@H]3[C@@H]([C@@H]([C@@H](O3)CO)O)O
InChI: InChI=1S/C10H12N4O5/c15-3-5-7(17)8(18)10(19-5)14-6(16)2-1-4-9(14)12-13-11-4/h1-2,5,7-8,10,15,17-18H,3H2,(H,11,12,13)/t5-,7+,8+,10+/m0/s1
SMILES: C[C@H]1[C@@H]2[C@@H](C(=O)N(C2=O)C)[C@@]3([NH2+]1)C4=CC=CC=C4N(C3=O)CC=C
InChI: InChI=1S/C18H19N3O3/c1-4-9-21-12-8-6-5-7-11(12)18(17(21)24)14-13(10(2)19-18)15(22)20(3)16(14)23/h4-8,10,13-14,19H,1,9H2,2-3H3/p+1/t10-,13+,14-,18-/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@H]1C)NC(=O)CSC2=NN=C(S2)NC3=CC(=C(C=C3)C)C
InChI: InChI=1S/C20H28N4OS2/c1-12-8-9-16(10-14(12)3)21-19-23-24-20(27-19)26-11-18(25)22-17-7-5-6-13(2)15(17)4/h8-10,13,15,17H,5-7,11H2,1-4H3,(H,21,23)(H,22,25)/t13-,15-,17+/m0/s1
SMILES: C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3([C@H]2CC7=C4C(=CC=C7)O5)O)C8=C(N6)[C@H]9[C@@]12CCN([C@@H]([C@@]1(C8)O)CC1=C2C(=C(C=C1)O)O9)CC1CC1
InChI: InChI=1S/C40H43N3O5/c44-26-9-8-23-15-29-40(46)17-25-24-16-39(45)28-14-22-2-1-3-27-30(22)37(39,10-12-42(28)18-20-4-5-20)35(47-27)32(24)41-33(25)36-38(40,31(23)34(26)48-36)11-13-43(29)19-21-6-7-21/h1-3,8-9,20-21,28-29,35-36,41,44-46H,4-7,10-19H2/t28-,29-,35+,36+,37+,38+,39-,40-/m1/s1
SMILES: CCCC[C@H](CC)[C@@H]1[C@@H]2[C@@H](C(=O)N(C2=O)C3=CC=C(C=C3)C)ON1C4=CC=CC=C4
InChI: InChI=1S/C25H30N2O3/c1-4-6-10-18(5-2)22-21-23(30-27(22)20-11-8-7-9-12-20)25(29)26(24(21)28)19-15-13-17(3)14-16-19/h7-9,11-16,18,21-23H,4-6,10H2,1-3H3/t18-,21+,22+,23-/m0/s1
SMILES: C[C@@H]1CC[C@@H]([C@@H](C1)OP(=O)([C@@H](C2=CC=C(C=C2)OC)O)O[C@@H]3C[C@H](CC[C@@H]3C(C)C)C)C(C)C
InChI: InChI=1S/C28H47O5P/c1-18(2)24-14-8-20(5)16-26(24)32-34(30,28(29)22-10-12-23(31-7)13-11-22)33-27-17-21(6)9-15-25(27)19(3)4/h10-13,18-21,24-29H,8-9,14-17H2,1-7H3/t20-,21+,24-,25-,26-,27-,28+,34?/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)[N+](=O)[O-])OC)O
InChI: InChI=1S/C40H32ClFN4O9/c1-54-31-17-26(47)18-32(55-2)34(31)35-27-15-16-28-33(38(50)44(36(28)48)24-11-13-25(14-12-24)46(52)53)29(27)19-30-37(49)45(43-23-9-7-22(42)8-10-23)39(51)40(30,35)20-3-5-21(41)6-4-20/h3-15,17-18,28-30,33,35,43,47H,16,19H2,1-2H3/t28-,29+,30-,33-,35+,40+/m0/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)C=C(C5=O)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N(C4=O)C8=CC=C(C=C8)C=C)O
InChI: InChI=1S/C43H35NO6/c1-3-25-17-19-28(20-18-25)44-41(48)30-22-21-29-32(37(30)42(44)49)23-33-40(47)31(26-11-6-4-7-12-26)24-36(46)43(33,27-13-8-5-9-14-27)39(29)38-34(45)15-10-16-35(38)50-2/h3-21,24,30,32-33,37,39,45H,1,22-23H2,2H3/t30-,32+,33-,37-,39+,43-/m0/s1
SMILES: CCOC1=C(C=CC(=C1)[C@H]2[C@@H]3C(=O)CCC=C3NC4=NC(=NN24)SC)O
InChI: InChI=1S/C18H20N4O3S/c1-3-25-14-9-10(7-8-12(14)23)16-15-11(5-4-6-13(15)24)19-17-20-18(26-2)21-22(16)17/h5,7-9,15-16,23H,3-4,6H2,1-2H3,(H,19,20,21)/t15-,16-/m0/s1
SMILES: C[C@]12CC[C@@H]3[C@]4(CCC(C[C@]45C=C[C@@]3([C@@H]1CC[C@]2(CN6CCC7=C(C6)NC8=CC=CC=C78)O)C(=C5)C(=O)C9=CC=CC=C9C1=CC=CC=C1)O)C
InChI: InChI=1S/C46H50N2O3/c1-42-20-16-31(49)26-44(42)23-24-46(36(27-44)41(50)35-14-7-6-12-32(35)30-10-4-3-5-11-30)39(42)17-21-43(2)40(46)18-22-45(43,51)29-48-25-19-34-33-13-8-9-15-37(33)47-38(34)28-48/h3-15,23-24,27,31,39-40,47,49,51H,16-22,25-26,28-29H2,1-2H3/t31?,39-,40-,42-,43+,44+,45-,46-/m1/s1
SMILES: CC(C)(C)[C@@H]1CC=C2[C@@H](C1)[C@@H]([C@@](C(=N)C2C#N)(C#N)C3=CC=CC=C3)C#N
InChI: InChI=1S/C23H24N4/c1-22(2,3)16-9-10-17-18(11-16)20(13-25)23(14-26,21(27)19(17)12-24)15-7-5-4-6-8-15/h4-8,10,16,18-20,27H,9,11H2,1-3H3/t16-,18-,19?,20+,23-/m1/s1
SMILES: C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI: InChI=1S/C18H21N3O5/c22-10-14-15(23)16(24)17(25)18(26-14)19-11-6-8-13(9-7-11)21-20-12-4-2-1-3-5-12/h1-9,14-19,22-25H,10H2/t14-,15-,16+,17+,18-/m1/s1
SMILES: C[C@@H]1CC(=O)[C@H]([C@@H]1C[N+](=O)[O-])CC(=O)O[C@@H](C)C(=O)NC2=C(C(=CC=C2)Cl)C
InChI: InChI=1S/C19H23ClN2O6/c1-10-7-17(23)13(14(10)9-22(26)27)8-18(24)28-12(3)19(25)21-16-6-4-5-15(20)11(16)2/h4-6,10,12-14H,7-9H2,1-3H3,(H,21,25)/t10-,12+,13+,14-/m1/s1
SMILES: CC1([C@@H]([C@H]1C(=O)NC2=NC3=CC=CC=C3S2)C=C(Cl)Cl)C
InChI: InChI=1S/C15H14Cl2N2OS/c1-15(2)8(7-11(16)17)12(15)13(20)19-14-18-9-5-3-4-6-10(9)21-14/h3-8,12H,1-2H3,(H,18,19,20)/t8-,12+/m1/s1
SMILES: CC1=CC[C@H]2[C@@H](C1)C(=O)N(C2=O)C3=CC=C(C=C3)C(=O)N[C@@H](C)C4=CC=CC=C4
InChI: InChI=1S/C24H24N2O3/c1-15-8-13-20-21(14-15)24(29)26(23(20)28)19-11-9-18(10-12-19)22(27)25-16(2)17-6-4-3-5-7-17/h3-12,16,20-21H,13-14H2,1-2H3,(H,25,27)/t16-,20-,21+/m0/s1
SMILES: CC1=C[C@@H]2[C@]([C@@H](C1=O)OC(=O)C)([C@]3([C@@H](C(=O)[C@H]([C@@]34CO4)O2)OC(=O)C)C)COC(=O)C
InChI: InChI=1S/C21H24O10/c1-9-6-13-20(7-27-10(2)22,17(14(9)25)30-12(4)24)19(5)16(29-11(3)23)15(26)18(31-13)21(19)8-28-21/h6,13,16-18H,7-8H2,1-5H3/t13-,16-,17-,18-,19-,20-,21+/m1/s1
SMILES: CCC(=O)NC1=NC(=O)N(C=C1F)[C@H]2[C@@H](C[C@H](O2)COC(=O)C3=CC=C(C=C3)Cl)OC(=O)C4=CC=C(C=C4)Cl
InChI: InChI=1S/C26H22Cl2FN3O7/c1-2-21(33)30-22-19(29)12-32(26(36)31-22)23-20(39-25(35)15-5-9-17(28)10-6-15)11-18(38-23)13-37-24(34)14-3-7-16(27)8-4-14/h3-10,12,18,20,23H,2,11,13H2,1H3,(H,30,31,33,36)/t18-,20+,23+/m0/s1
SMILES: COC(=O)[C@@]1([C@@H]([C@@H](CO1)O)O)NC(=O)OCC2=CC=CC=C2
InChI: InChI=1S/C14H17NO7/c1-20-12(18)14(11(17)10(16)8-22-14)15-13(19)21-7-9-5-3-2-4-6-9/h2-6,10-11,16-17H,7-8H2,1H3,(H,15,19)/t10-,11-,14+/m1/s1
SMILES: C1[C@@H]2[C@H]1[C@@H]3C=C[C@H]2[C@H]4[C@@H]3C(=O)N(C4=O)CCC(=O)OCC(=O)C5=CC=C(C=C5)Cl
InChI: InChI=1S/C22H20ClNO5/c23-12-3-1-11(2-4-12)17(25)10-29-18(26)7-8-24-21(27)19-13-5-6-14(16-9-15(13)16)20(19)22(24)28/h1-6,13-16,19-20H,7-10H2/t13-,14+,15+,16-,19+,20-
SMILES: CC(C)C1=CC=C(C=C1)CN(CN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)C4CC4
InChI: InChI=1S/C22H30N2O2/c1-15(2)17-9-7-16(8-10-17)13-23(18-11-12-18)14-24-21(25)19-5-3-4-6-20(19)22(24)26/h7-10,15,18-20H,3-6,11-14H2,1-2H3/t19-,20+
SMILES: CC/C(=C/[C@H](C)C/C=C/C(=C/[C@H]1COC(O[C@@H]1[C@@H](C)[C@@H]([C@@H](C)C/C(=C/COC(=O)OCC=C)/C)O[Si](C)(C)C(C)(C)C)(C)C)/C)/C=C/[C@H]2[C@H](C=CC(O2)OC(C)C)C
InChI: InChI=1S/C49H82O8Si/c1-18-28-51-47(50)52-29-27-37(7)30-39(9)45(57-58(16,17)48(11,12)13)40(10)46-42(33-53-49(14,15)56-46)32-36(6)22-20-21-35(5)31-41(19-2)24-25-43-38(8)23-26-44(55-43)54-34(3)4/h18,20,22-27,31-32,34-35,38-40,42-46H,1,19,21,28-30,33H2,2-17H3/b22-20+,25-24+,36-32+,37-27+,41-31-/t35-,38+,39+,40+,42+,43+,44?,45-,46-/m1/s1
SMILES: C1=NC(=C2C(=N1)N(N=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
InChI: InChI=1S/C9H12N6O4/c10-7-4-8(12-2-11-7)15(14-13-4)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H2,10,11,12)/t3-,5-,6-,9-/m1/s1
SMILES: CCOC(=O)N1CC[C@@]23C1=CCC(=O)[C@@H]2N(C4=CC=CC=C34)S(=O)(=O)C5=CC=C(C=C5)[N+](=O)[O-]
InChI: InChI=1S/C23H21N3O7S/c1-2-33-22(28)24-14-13-23-17-5-3-4-6-18(17)25(21(23)19(27)11-12-20(23)24)34(31,32)16-9-7-15(8-10-16)26(29)30/h3-10,12,21H,2,11,13-14H2,1H3/t21-,23+/m0/s1
SMILES: CC1([C@@H]2C[C@H]1[C@@H]([C@H](C2)NS(=O)(=O)C3=CC=CC=C3)C/C=C/CCCC(=O)O)C
InChI: InChI=1S/C22H31NO4S/c1-22(2)16-14-19(22)18(12-8-3-4-9-13-21(24)25)20(15-16)23-28(26,27)17-10-6-5-7-11-17/h3,5-8,10-11,16,18-20,23H,4,9,12-15H2,1-2H3,(H,24,25)/b8-3+/t16-,18+,19+,20+/m1/s1
SMILES: CCOC(=O)[C@H]1C[C@H]1CN(C[C@@H]2COC(O2)(C)C)C(=O)C3(CC3)C4=CC=CC=C4
InChI: InChI=1S/C23H31NO5/c1-4-27-20(25)19-12-16(19)13-24(14-18-15-28-22(2,3)29-18)21(26)23(10-11-23)17-8-6-5-7-9-17/h5-9,16,18-19H,4,10-15H2,1-3H3/t16-,18+,19-/m0/s1
SMILES: CCNC(=O)O[C@@H]1[C@H]([C@@]2(O[C@@H]([C@]([C@]1(O2)C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)O)C(=O)OC(C)(C)C)CCC(=C)C(C(C)CC3=CC=CC=C3)OC(=O)C)OC(C)(C)OC
InChI: InChI=1S/C44H67NO15/c1-17-45-37(50)54-32-31(55-41(14,15)52-16)42(24-23-26(2)30(53-28(4)46)27(3)25-29-21-19-18-20-22-29)56-33(34(47)57-38(5,6)7)43(51,35(48)58-39(8,9)10)44(32,60-42)36(49)59-40(11,12)13/h18-22,27,30-33,51H,2,17,23-25H2,1,3-16H3,(H,45,50)/t27?,30?,31-,32-,33-,42-,43-,44-/m1/s1
SMILES: CC1(COC(=O)[C@@H]1OC(=O)[C@]2([C@H]3C[C@@H]([C@@H]2C4=CC=CC=C4)C=C3)C#N)C
InChI: InChI=1S/C21H21NO4/c1-20(2)12-25-18(23)17(20)26-19(24)21(11-22)15-9-8-14(10-15)16(21)13-6-4-3-5-7-13/h3-9,14-17H,10,12H2,1-2H3/t14-,15+,16-,17-,21-/m0/s1
SMILES: CNC(=O)[C@H]\1[C@@H](N(C(=O)/C1=N/NC2=CC=C(C=C2)Cl)C3CCCCC3)C(=O)NC
InChI: InChI=1S/C20H26ClN5O3/c1-22-18(27)15-16(25-24-13-10-8-12(21)9-11-13)20(29)26(17(15)19(28)23-2)14-6-4-3-5-7-14/h8-11,14-15,17,24H,3-7H2,1-2H3,(H,22,27)(H,23,28)/b25-16+/t15-,17-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC(=S)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CCC3C2)CC[C@@H]5[C@H](C)CCCC(C)C)C)C
InChI: InChI=1S/C35H55NO3S2/c1-23(2)8-7-9-25(4)30-16-17-31-29-15-12-26-22-27(18-20-34(26,5)32(29)19-21-35(30,31)6)39-33(40)36-41(37,38)28-13-10-24(3)11-14-28/h10-11,13-14,23,25-27,29-32H,7-9,12,15-22H2,1-6H3,(H,36,40)/t25-,26?,27+,29+,30-,31+,32+,34+,35-/m1/s1
SMILES: C[C@]12C[C@@H](C[C@@H]1OC(=O)C3=CC(=C(C=C3)O)OC)C(C2)(C)C
InChI: InChI=1S/C18H24O4/c1-17(2)10-18(3)9-12(17)8-15(18)22-16(20)11-5-6-13(19)14(7-11)21-4/h5-7,12,15,19H,8-10H2,1-4H3/t12-,15+,18-/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)S[C@@H]2[C@@H](C(=O)N2C(=C=C)C(=O)OC(C3=CC=CC=C3)C4=CC=CC=C4)NC(=O)COC5=CC=CC=C5
InChI: InChI=1S/C35H30N2O7S2/c1-3-29(35(40)44-32(25-13-7-4-8-14-25)26-15-9-5-10-16-26)37-33(39)31(36-30(38)23-43-27-17-11-6-12-18-27)34(37)45-46(41,42)28-21-19-24(2)20-22-28/h4-22,31-32,34H,1,23H2,2H3,(H,36,38)/t31-,34-/m1/s1
SMILES: CC1=C(C[C@H]([C@@H](C1)C(=O)NC2=NC(=C(S2)C)C3=CC=C(C=C3)F)C(=O)O)C
InChI: InChI=1S/C20H21FN2O3S/c1-10-8-15(16(19(25)26)9-11(10)2)18(24)23-20-22-17(12(3)27-20)13-4-6-14(21)7-5-13/h4-7,15-16H,8-9H2,1-3H3,(H,25,26)(H,22,23,24)/t15-,16-/m1/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(=CC=C5)OC)O)(C(=O)C)O)NC6=C(C(=O)C6=O)N[C@@H](CC(C)C)C(=O)O)O
InChI: InChI=1S/C37H40N2O14/c1-13(2)9-19(36(48)49)39-28-27(34(46)35(28)47)38-18-10-22(52-14(3)29(18)41)53-21-12-37(50,15(4)40)11-17-24(21)33(45)26-25(31(17)43)30(42)16-7-6-8-20(51-5)23(16)32(26)44/h6-8,13-14,18-19,21-22,29,38-39,41,43,45,50H,9-12H2,1-5H3,(H,48,49)/t14-,18-,19-,21-,22-,29+,37-/m0/s1
SMILES: CN(C)C(=O)[C@H]1[C@H](NC(=S)NC1=C)C2=CC=CC=C2OC(F)F
InChI: InChI=1S/C15H17F2N3O2S/c1-8-11(13(21)20(2)3)12(19-15(23)18-8)9-6-4-5-7-10(9)22-14(16)17/h4-7,11-12,14H,1H2,2-3H3,(H2,18,19,23)/t11-,12-/m1/s1
SMILES: CCC(C)(C)C1=CC(=C(C=C1)OC)[C@H]2[C@@H]([C@@H](ON2C3=CC=CC=C3)C(=O)OCC)C(=O)OCC
InChI: InChI=1S/C27H35NO6/c1-7-27(4,5)18-15-16-21(31-6)20(17-18)23-22(25(29)32-8-2)24(26(30)33-9-3)34-28(23)19-13-11-10-12-14-19/h10-17,22-24H,7-9H2,1-6H3/t22-,23-,24+/m0/s1
SMILES: CC1(O[C@@H]([C@H](O1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O)C.Cl[Ti]Cl
InChI: InChI=1S/C31H30O4.2ClH.Ti/c1-29(2)34-27(30(32,23-15-7-3-8-16-23)24-17-9-4-10-18-24)28(35-29)31(33,25-19-11-5-12-20-25)26-21-13-6-14-22-26;;;/h3-22,27-28,32-33H,1-2H3;2*1H;/q;;;+2/p-2/t27-,28-;;;/m0.../s1
SMILES: CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OCC(C(=O)NCCCCCCCCCCCC(=O)OC)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C45H60N2O15/c1-28(48)56-27-38-40(59-29(2)49)41(60-30(3)50)42(61-31(4)51)44(62-38)57-26-37(43(53)46-24-18-12-10-8-6-7-9-11-13-23-39(52)55-5)47-45(54)58-25-36-34-21-16-14-19-32(34)33-20-15-17-22-35(33)36/h14-17,19-22,36-38,40-42,44H,6-13,18,23-27H2,1-5H3,(H,46,53)(H,47,54)/t37?,38-,40+,41+,42-,44-/m1/s1
SMILES: C[C@@H](C(=O)NC1=CC=CC=C1N2CCOCC2)N3C(=O)[C@@H]4CC=CC[C@@H]4C3=O
InChI: InChI=1S/C21H25N3O4/c1-14(24-20(26)15-6-2-3-7-16(15)21(24)27)19(25)22-17-8-4-5-9-18(17)23-10-12-28-13-11-23/h2-5,8-9,14-16H,6-7,10-13H2,1H3,(H,22,25)/t14-,15-,16+/m0/s1
SMILES: CCOC(=O)[C@@]12[C@@H]3CCCC[C@@H]3OC(=C1C(=O)C(=O)N2C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C26H25NO5/c1-2-31-25(30)26-19-15-9-10-16-20(19)32-23(17-11-5-3-6-12-17)21(26)22(28)24(29)27(26)18-13-7-4-8-14-18/h3-8,11-14,19-20H,2,9-10,15-16H2,1H3/t19-,20+,26-/m1/s1
SMILES: CC1=CC(=C(C=C1CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)OC)OC
InChI: InChI=1S/C18H21NO4/c1-11-8-15(22-2)16(23-3)9-12(11)10-19-17(20)13-6-4-5-7-14(13)18(19)21/h4-5,8-9,13-14H,6-7,10H2,1-3H3/t13-,14-/m1/s1
SMILES: C[C@@H](C(=O)O[C@H](C)C(=O)NC1=CC=C(C=C1)C#N)N2C(=O)[C@H]3CC=CC[C@@H]3C2=O
InChI: InChI=1S/C21H21N3O5/c1-12(24-19(26)16-5-3-4-6-17(16)20(24)27)21(28)29-13(2)18(25)23-15-9-7-14(11-22)8-10-15/h3-4,7-10,12-13,16-17H,5-6H2,1-2H3,(H,23,25)/t12-,13+,16-,17-/m0/s1
SMILES: CC1([C@H](C=C[C@H]([C@@H]1O)[C@H](C(C)(C)C)O)[C@H](C(C)(C)C)O)C
InChI: InChI=1S/C18H34O3/c1-16(2,3)13(19)11-9-10-12(15(21)17(4,5)6)18(7,8)14(11)20/h9-15,19-21H,1-8H3/t11-,12+,13+,14-,15+/m0/s1
SMILES: C1CC1C(=O)N=C2N([C@@H]3CS(=O)(=O)C[C@H]3S2)C4=CC=CC(=C4)C(F)(F)F
InChI: InChI=1S/C16H15F3N2O3S2/c17-16(18,19)10-2-1-3-11(6-10)21-12-7-26(23,24)8-13(12)25-15(21)20-14(22)9-4-5-9/h1-3,6,9,12-13H,4-5,7-8H2/t12-,13-/m1/s1
SMILES: C[C@H]1[C@H]2C3OC([C@@]4(O2)CO[C@H](C[C@@]4(C1=O)C)OC)OO3
InChI: InChI=1S/C13H18O7/c1-6-8-10-17-11(20-19-10)13(18-8)5-16-7(15-3)4-12(13,2)9(6)14/h6-8,10-11H,4-5H2,1-3H3/t6-,7+,8-,10?,11?,12+,13-/m0/s1
SMILES: COC1([C@@]2([C@@H]3[C@H]([C@]1(C(=C2Br)Br)Br)C(=O)N(C3=O)C4=CC=CC=C4)Br)OC
InChI: InChI=1S/C17H13Br4NO4/c1-25-17(26-2)15(20)9-10(16(17,21)12(19)11(15)18)14(24)22(13(9)23)8-6-4-3-5-7-8/h3-7,9-10H,1-2H3/t9-,10+,15+,16-
SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C
InChI: InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23-,24-,25+,26-,28-,29+,30-,31-,32-/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1SC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C27H39NO16S/c1-11(29)28-20-23(40-15(5)33)21(38-13(3)31)18(9-37-12(2)30)44-27(20)45-10-19-22(39-14(4)32)24(41-16(6)34)25(42-17(7)35)26(36-8)43-19/h18-27H,9-10H2,1-8H3,(H,28,29)/t18-,19-,20-,21-,22-,23-,24+,25-,26+,27+/m1/s1
SMILES: C1=CC(=CC=C1C=NNC2=NC3=C(N=CN=C3N2[C@@H]4[C@H]([C@H]([C@@H](O4)CO)O)O)N)Cl
InChI: InChI=1S/C17H18ClN7O4/c18-9-3-1-8(2-4-9)5-22-24-17-23-11-14(19)20-7-21-15(11)25(17)16-13(28)12(27)10(6-26)29-16/h1-5,7,10,12-13,16,26-28H,6H2,(H,23,24)(H2,19,20,21)/t10-,12-,13-,16-/m0/s1
SMILES: CCOC1=CC=CC(=C1O)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)C6=CC(=NN6C)C7=C(C8=C(S7)C=CC(=C8)Cl)C)C)C(=O)N(C4=O)C(=O)OC
InChI: InChI=1S/C38H35ClN4O8S/c1-6-51-26-9-7-8-21(31(26)44)30-19-11-12-20-29(35(47)43(33(20)45)37(49)50-5)23(19)15-24-34(46)42(36(48)38(24,30)3)28-16-25(40-41(28)4)32-17(2)22-14-18(39)10-13-27(22)52-32/h7-11,13-14,16,20,23-24,29-30,44H,6,12,15H2,1-5H3/t20-,23+,24-,29-,30+,38+/m0/s1
SMILES: C[C@@H]1C(=O)OC2[C@]1(C34C(=O)O[C@@H]5[C@H](C6(C3([C@H]2OC(=O)C7=CC=CC=C7)C5OC(=O)C8=CC=CC=C8)[C@H](C(=O)OC6O4)OCC9=CC=CC=C9)C(C)(C)C)O
InChI: InChI=1S/C41H38O13/c1-21-31(42)52-29-28(51-33(44)24-18-12-7-13-19-24)39-27(50-32(43)23-16-10-6-11-17-23)25-26(37(2,3)4)38(39)30(48-20-22-14-8-5-9-15-22)34(45)53-36(38)54-41(39,35(46)49-25)40(21,29)47/h5-19,21,25-30,36,47H,20H2,1-4H3/t21-,25-,26+,27?,28+,29?,30+,36?,38?,39?,40-,41?/m1/s1
SMILES: C[C@@H]1[C@@H]2CC[C@@H]([C@H](C2=C(C1=O)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C23H44O3Si2/c1-15-17-13-14-18(25-27(9,10)22(3,4)5)21(19(17)16(2)20(15)24)26-28(11,12)23(6,7)8/h15,17-18,21H,13-14H2,1-12H3/t15-,17+,18+,21-/m1/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)[C@@H](C)[NH+]2CC[NH+](CC2)CC3=CC=C(C=C3)C#N
InChI: InChI=1S/C22H32N4O/c1-17-5-3-4-6-21(17)24-22(27)18(2)26-13-11-25(12-14-26)16-20-9-7-19(15-23)8-10-20/h7-10,17-18,21H,3-6,11-14,16H2,1-2H3,(H,24,27)/p+2/t17-,18+,21+/m0/s1
SMILES: C[C@@H]1C[C@@H]([C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@H]([C@]4(C)CC(=O)O)C(=O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O)O
InChI: InChI=1S/C28H42O7/c1-15-13-20(30)28(23(33)34)12-11-25(4)18(22(28)27(15,6)35)7-8-19-24(3,14-21(31)32)17(16(2)29)9-10-26(19,25)5/h7,15,17,19-20,22,30,35H,8-14H2,1-6H3,(H,31,32)(H,33,34)/t15-,17+,19-,20+,22-,24+,25-,26-,27-,28-/m1/s1
SMILES: COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(O2)C(=C(C(=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)OC)OC
InChI: InChI=1S/C27H32O14/c1-33-14-7-11(8-15(34-2)21(14)35-3)13-9-12(29)17-22(39-13)24(36-4)26(38-6)25(37-5)23(17)41-27-20(32)19(31)18(30)16(10-28)40-27/h7-9,16,18-20,27-28,30-32H,10H2,1-6H3/t16-,18-,19+,20-,27+/m1/s1
SMILES: CC(=O)CCC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)OCC=C)OC)CO)OC(=O)NC2=CC=CC=C2
InChI: InChI=1S/C23H29NO11/c1-4-12-31-23(29)35-20-19(33-17(27)11-10-14(2)26)18(16(13-25)32-21(20)30-3)34-22(28)24-15-8-6-5-7-9-15/h4-9,16,18-21,25H,1,10-13H2,2-3H3,(H,24,28)/t16-,18-,19+,20-,21+/m1/s1
SMILES: CCO[C@H]1[C@H]([C@H](C=C(O1)C(=O)NCC2=CC=C(C=C2)F)C(C)C)CCCO
InChI: InChI=1S/C21H30FNO4/c1-4-26-21-17(6-5-11-24)18(14(2)3)12-19(27-21)20(25)23-13-15-7-9-16(22)10-8-15/h7-10,12,14,17-18,21,24H,4-6,11,13H2,1-3H3,(H,23,25)/t17-,18+,21+/m0/s1
SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OC2CCCN(C2)C(=O)OCC3=CC=CC=C3)/[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)OC)C)C)O)(C)O
InChI: InChI=1S/C43H69N3O12/c1-12-33-43(8,52)37(49)27(4)34(44-58-31-19-16-20-46(23-31)41(51)54-24-30-17-14-13-15-18-30)25(2)22-42(7,53-11)38(28(5)35(47)29(6)39(50)56-33)57-40-36(48)32(45(9)10)21-26(3)55-40/h13-15,17-18,25-29,31-33,36-38,40,48-49,52H,12,16,19-24H2,1-11H3/b44-34+/t25-,26-,27+,28+,29-,31?,32+,33-,36-,37-,38-,40+,42-,43-/m1/s1
SMILES: C[C@H]1CN(CC[C@@]12C=CC3=CC=CC=C23)C4CCC(C4)(C(=O)NCC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F)SC
InChI: InChI=1S/C30H32F6N2OS/c1-19-18-38(12-11-27(19)9-7-21-5-3-4-6-25(21)27)24-8-10-28(16-24,40-2)26(39)37-17-20-13-22(29(31,32)33)15-23(14-20)30(34,35)36/h3-7,9,13-15,19,24H,8,10-12,16-18H2,1-2H3,(H,37,39)/t19-,24?,27-,28?/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@H]1C)NC(=O)COC(=O)/C=C/C2=CC=C(C=C2)OC
InChI: InChI=1S/C20H27NO4/c1-14-5-4-6-18(15(14)2)21-19(22)13-25-20(23)12-9-16-7-10-17(24-3)11-8-16/h7-12,14-15,18H,4-6,13H2,1-3H3,(H,21,22)/b12-9+/t14-,15-,18+/m0/s1
SMILES: C/C(=C\C=C\C(C)(C)O)/C=C/C(=O)/C(=C/1\C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)C)/C
InChI: InChI=1S/C30H44O4/c1-19(10-9-15-27(3,4)34)11-12-21(31)20(2)26-22(32)18-24-29(7)17-14-25(33)28(5,6)23(29)13-16-30(24,26)8/h9-12,15,23-25,33-34H,13-14,16-18H2,1-8H3/b12-11+,15-9+,19-10+,26-20+/t23-,24-,25-,29-,30-/m0/s1
SMILES: COC1=CC=C(C=C1)[C@H]2[C@@H]([C@H](CN2CC(=O)NCC=C)C3=CC4=C(C=C3)OCO4)C(=O)O
InChI: InChI=1S/C24H26N2O6/c1-3-10-25-21(27)13-26-12-18(16-6-9-19-20(11-16)32-14-31-19)22(24(28)29)23(26)15-4-7-17(30-2)8-5-15/h3-9,11,18,22-23H,1,10,12-14H2,2H3,(H,25,27)(H,28,29)/t18-,22-,23+/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H](C=C[C@@H]1O[Si](C)(C)C(C)(C)C)O
InChI: InChI=1S/C13H25NO3Si/c1-9(15)14-12-10(16)7-8-11(12)17-18(5,6)13(2,3)4/h7-8,10-12,16H,1-6H3,(H,14,15)/t10-,11-,12+/m0/s1
SMILES: CCCCCCCCCCCCCCCCCCN([C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C(=O)CCCCCCCCCCC
InChI: InChI=1S/C36H71NO6/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-37(36-35(42)34(41)33(40)31(30-38)43-36)32(39)28-26-24-22-20-12-10-8-6-4-2/h31,33-36,38,40-42H,3-30H2,1-2H3/t31-,33+,34+,35-,36-/m1/s1
SMILES: C[C@]1([C@H](O1)C[C@H]2[C@@H](C[C@H]3[C@H](O2)CO[C@H](O3)C4=CC=CC=C4)O[Si](C)(C)C(C)(C)C)C=C
InChI: InChI=1S/C25H38O5Si/c1-8-25(5)22(29-25)15-19-20(30-31(6,7)24(2,3)4)14-18-21(27-19)16-26-23(28-18)17-12-10-9-11-13-17/h8-13,18-23H,1,14-16H2,2-7H3/t18-,19-,20+,21+,22+,23+,25+/m0/s1
SMILES: CC1=C(C=CC(=C1)OCCCC(=O)NC(C)(C)C(=O)N2CCN(CC2)CCO)CC3=C(NN=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(C)C
InChI: InChI=1S/C34H53N5O10/c1-20(2)27-24(31(37-36-27)49-32-30(45)29(44)28(43)25(19-41)48-32)18-22-8-9-23(17-21(22)3)47-16-6-7-26(42)35-34(4,5)33(46)39-12-10-38(11-13-39)14-15-40/h8-9,17,20,25,28-30,32,40-41,43-45H,6-7,10-16,18-19H2,1-5H3,(H,35,42)(H,36,37)/t25-,28-,29+,30-,32+/m1/s1
SMILES: COC1=CC=C(C=C1)CO[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@@H]2OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)O
InChI: InChI=1S/C42H44O7/c1-44-36-24-22-35(23-25-36)30-46-39-37(43)38(45-26-31-14-6-2-7-15-31)40(47-27-32-16-8-3-9-17-32)42(49-29-34-20-12-5-13-21-34)41(39)48-28-33-18-10-4-11-19-33/h2-25,37-43H,26-30H2,1H3/t37-,38-,39+,40+,41+,42-/m0/s1
SMILES: CC1=C(C(=CC=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)C=C(C5=O)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N(C4=O)CC8=CC=CC=C8)O
InChI: InChI=1S/C42H35NO5/c1-25-12-11-19-31(38(25)45)37-29-20-21-30-36(41(48)43(40(30)47)24-26-13-5-2-6-14-26)33(29)22-34-39(46)32(27-15-7-3-8-16-27)23-35(44)42(34,37)28-17-9-4-10-18-28/h2-20,23,30,33-34,36-37,45H,21-22,24H2,1H3/t30-,33+,34-,36-,37+,42-/m0/s1
SMILES: C[C@@H]1C2CC3=C([C@@]1(CCN2CC4CC4)C)C=C(C=C3)C(=O)CC5=CC=CC=C5
InChI: InChI=1S/C26H31NO/c1-18-24-16-21-10-11-22(25(28)14-19-6-4-3-5-7-19)15-23(21)26(18,2)12-13-27(24)17-20-8-9-20/h3-7,10-11,15,18,20,24H,8-9,12-14,16-17H2,1-2H3/t18-,24?,26-/m1/s1
SMILES: C1C[C@H]2[C@@]3(CC4=CC=CC=C4N2C1)C(=O)NC(=O)N(C3=O)CC5=CC=CC=C5
InChI: InChI=1S/C22H21N3O3/c26-19-22(13-16-9-4-5-10-17(16)24-12-6-11-18(22)24)20(27)25(21(28)23-19)14-15-7-2-1-3-8-15/h1-5,7-10,18H,6,11-14H2,(H,23,26,28)/t18-,22-/m0/s1