EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC(C)(C)OC(=O)NCC(=O)N1CCC[C@]12[C@@H](N(C2=O)CC(=O)OC)C3=CC=CC=C3
InChI: InChI=1S/C22H29N3O6/c1-21(2,3)31-20(29)23-13-16(26)25-12-8-11-22(25)18(15-9-6-5-7-10-15)24(19(22)28)14-17(27)30-4/h5-7,9-10,18H,8,11-14H2,1-4H3,(H,23,29)/t18-,22+/m0/s1
SMILES: C1=CC=C2C(=C1)C3=C(C4=CC=CC=C24)C5=C(C=C3)[C@H]([C@@H]([C@@H]([C@@H]5N)O)O)O
InChI: InChI=1S/C22H19NO3/c23-19-18-16(20(24)22(26)21(19)25)10-9-15-13-7-2-1-5-11(13)12-6-3-4-8-14(12)17(15)18/h1-10,19-22,24-26H,23H2/t19-,20-,21-,22+/m1/s1
SMILES: [C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].C1CC[C@@H]2[C@@H](C1)CC(=[Cr])O2
InChI: InChI=1S/C8H12O.5CO.Cr/c1-2-4-8-7(3-1)5-6-9-8;5*1-2;/h7-8H,1-5H2;;;;;;/t7-,8+;;;;;;/m0....../s1
SMILES: CC(=O)[C@@]1(CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O
InChI: InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17-,18+,19+,20+,21-/m1/s1
SMILES: CCN(CC)C(=O)C1=CC=C(C=C1)N([C@@H]2CCN(C[C@@H]2C)C/C=C/C3=CC=CC=C3)C4=CC(=CC=C4)OC
InChI: InChI=1S/C33H41N3O2/c1-5-35(6-2)33(37)28-17-19-29(20-18-28)36(30-15-10-16-31(24-30)38-4)32-21-23-34(25-26(32)3)22-11-14-27-12-8-7-9-13-27/h7-20,24,26,32H,5-6,21-23,25H2,1-4H3/b14-11+/t26-,32+/m0/s1
SMILES: C1COC(O1)CCC2([C@@H]3[C@@H](O3)C(=O)[C@@H]4[C@H]2O4)O
InChI: InChI=1S/C11H14O6/c12-6-7-9(16-7)11(13,10-8(6)17-10)2-1-5-14-3-4-15-5/h5,7-10,13H,1-4H2/t7-,8+,9-,10+,11?
SMILES: CC(=O)O[C@H]1C[C@@H](O[C@@H]1CO)N2C=C(C(=O)NC2=O)/C=C/Br
InChI: InChI=1S/C13H15BrN2O6/c1-7(18)21-9-4-11(22-10(9)6-17)16-5-8(2-3-14)12(19)15-13(16)20/h2-3,5,9-11,17H,4,6H2,1H3,(H,15,19,20)/b3-2+/t9-,10+,11+/m0/s1
SMILES: CCC1(CC(C2=C(C1)C(=C3C(=C2O)C(=O)C4=CC=CC=C4C3=O)O)O[C@H]5C[C@@H]([C@H]([C@H](O5)C)O)N6CCOCC6)O
InChI: InChI=1S/C30H35NO9/c1-3-30(37)13-18-22(29(36)24-23(28(18)35)26(33)16-6-4-5-7-17(16)27(24)34)20(14-30)40-21-12-19(25(32)15(2)39-21)31-8-10-38-11-9-31/h4-7,15,19-21,25,32,35-37H,3,8-14H2,1-2H3/t15-,19+,20?,21+,25+,30?/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H](C(=O)OCC2=CC=CC=C2)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)N=[N+]=[N-])OC(=O)C)OC(=O)C
InChI: InChI=1S/C37H38N4O12/c1-21(42)47-20-31-33(51-22(2)43)34(52-23(3)44)32(40-41-38)36(53-31)49-19-30(35(45)48-17-24-11-5-4-6-12-24)39-37(46)50-18-29-27-15-9-7-13-25(27)26-14-8-10-16-28(26)29/h4-16,29-34,36H,17-20H2,1-3H3,(H,39,46)/t30-,31+,32+,33-,34+,36-/m0/s1
SMILES: CC(=O)NC(=S)NN1C(=O)[C@H]2C=CC=C3[C@@H]2C(=CC=C3)C1=O
InChI: InChI=1S/C15H13N3O3S/c1-8(19)16-15(22)17-18-13(20)10-6-2-4-9-5-3-7-11(12(9)10)14(18)21/h2-7,10,12H,1H3,(H2,16,17,19,22)/t10-,12-/m0/s1
SMILES: C[C@@H]1/C=C/CC(=O)N[C@H](C(=O)OC[C@H]([C@@H](/C=C/CC(=O)N[C@H](C(=O)OC[C@H]1OC)CC2=CC=CC=C2)C)OC)C
InChI: InChI=1S/C30H42N2O8/c1-20-12-10-16-28(34)32-24(17-23-13-7-6-8-14-23)30(36)40-19-26(38-5)21(2)11-9-15-27(33)31-22(3)29(35)39-18-25(20)37-4/h6-14,20-22,24-26H,15-19H2,1-5H3,(H,31,33)(H,32,34)/b11-9+,12-10+/t20-,21-,22+,24+,25-,26-/m1/s1
SMILES: CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)F)C)C)C(C)C
InChI: InChI=1S/C29H47F/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27H,7,11-18H2,1-6H3/b9-8+/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
SMILES: CC[C@@H]1CCC[C@H]([C@@H](C(=O)C[C@H](CC(=O)O1)[C@H]2C=C[C@H]3C[C@@H](C[C@@H]3[C@H]2C(=O)SCC)O[Si](C)(C)C(C)(C)C)C)O[Si](C(C)C)(C(C)C)C(C)C
InChI: InChI=1S/C41H74O6SSi2/c1-15-32-18-17-19-37(47-50(26(3)4,27(5)6)28(7)8)29(9)36(42)23-31(24-38(43)45-32)34-21-20-30-22-33(46-49(13,14)41(10,11)12)25-35(30)39(34)40(44)48-16-2/h20-21,26-35,37,39H,15-19,22-25H2,1-14H3/t29-,30+,31-,32-,33+,34-,35+,37-,39+/m1/s1
SMILES: C[C@H]1CC[C@@H]2[C@H](C[C@H]([C@H]3[C@H]2[C@@]1(CC=C3C)[N+]#[C-])C=C(C)C)C
InChI: InChI=1S/C21H31N/c1-13(2)11-17-12-15(4)18-8-7-16(5)21(22-6)10-9-14(3)19(17)20(18)21/h9,11,15-20H,7-8,10,12H2,1-5H3/t15-,16-,17+,18+,19-,20-,21-/m0/s1
SMILES: C[C@H]1C[C@@H]([C@H](O[C@@H]1O[Si](C)(C)C(C)(C)C)[C@@H](C)C(C(=C)[C@H]2[C@H](C=C[C@@H](O2)OC)OC)O)OC
InChI: InChI=1S/C25H46O7Si/c1-15-14-19(28-8)23(31-24(15)32-33(10,11)25(4,5)6)17(3)21(26)16(2)22-18(27-7)12-13-20(29-9)30-22/h12-13,15,17-24,26H,2,14H2,1,3-11H3/t15-,17-,18-,19-,20+,21?,22-,23+,24+/m0/s1
SMILES: C[C@@H]1CC[C@H]2C[C@@H]1OO[C@]2(C)/C=C/[C@@H]3C(OC(=O)O3)(C)C
InChI: InChI=1S/C16H24O5/c1-10-5-6-11-9-12(10)20-21-16(11,4)8-7-13-15(2,3)19-14(17)18-13/h7-8,10-13H,5-6,9H2,1-4H3/b8-7+/t10-,11+,12+,13-,16-/m1/s1
SMILES: CC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)CCN2C(=O)[C@@H]3CCCC[C@@H]3C2=O
InChI: InChI=1S/C18H21N3O5/c1-11-10-12(21(25)26)6-7-15(11)19-16(22)8-9-20-17(23)13-4-2-3-5-14(13)18(20)24/h6-7,10,13-14H,2-5,8-9H2,1H3,(H,19,22)/t13-,14+
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)CN(C[C@@H]2CCCO2)CC3=CC=CS3
InChI: InChI=1S/C19H30N2O2S/c1-15-6-2-3-9-18(15)20-19(22)14-21(12-16-7-4-10-23-16)13-17-8-5-11-24-17/h5,8,11,15-16,18H,2-4,6-7,9-10,12-14H2,1H3,(H,20,22)/t15-,16+,18+/m1/s1
SMILES: CC1([C@@H]([C@H](C2=C(O1)C=CC(=C2)C#N)N3CCCC3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)C
InChI: InChI=1S/C22H26N2O9/c1-22(2)19(32-21-17(28)15(26)16(27)18(31-21)20(29)30)14(24-7-3-4-13(24)25)11-8-10(9-23)5-6-12(11)33-22/h5-6,8,14-19,21,26-28H,3-4,7H2,1-2H3,(H,29,30)/t14-,15-,16-,17+,18-,19+,21-/m0/s1
SMILES: C1C[C@@H]2[C@H]([C@@]3(C4=CC=CC=C4NC3=O)[C@]5(N2C1)C6=CC=CC7=C6C(=CC=C7)C5=O)[C]8[CH][CH][CH][CH]8.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChI: InChI=1S/C30H23N2O2.C5H5.Fe/c33-27-20-12-5-10-18-11-6-14-22(25(18)20)30(27)29(21-13-3-4-15-23(21)31-28(29)34)26(19-8-1-2-9-19)24-16-7-17-32(24)30;1-2-4-5-3-1;/h1-6,8-15,24,26H,7,16-17H2,(H,31,34);1-5H;/q;;+2/t24-,26-,29-,30+;;/m1../s1
SMILES: C[C@@H]1[C@@H](OC(O[C@H]1[C@@H](C)CO)(C)C)CCOCC2=CC=CC=C2
InChI: InChI=1S/C19H30O4/c1-14(12-20)18-15(2)17(22-19(3,4)23-18)10-11-21-13-16-8-6-5-7-9-16/h5-9,14-15,17-18,20H,10-13H2,1-4H3/t14-,15+,17-,18-/m0/s1
SMILES: CC(C)NC(=O)CSC[C@@H]1CN(CC[C@@H]1C2=CC=C(C=C2)Cl)C
InChI: InChI=1S/C18H27ClN2OS/c1-13(2)20-18(22)12-23-11-15-10-21(3)9-8-17(15)14-4-6-16(19)7-5-14/h4-7,13,15,17H,8-12H2,1-3H3,(H,20,22)/t15-,17+/m0/s1
SMILES: CN(C)S(=O)(=O)C1=CC=C(C=C1)C(=O)O[C@@H]2CC[C@@H]3CCCC[C@@H]3C2
InChI: InChI=1S/C19H27NO4S/c1-20(2)25(22,23)18-11-8-15(9-12-18)19(21)24-17-10-7-14-5-3-4-6-16(14)13-17/h8-9,11-12,14,16-17H,3-7,10,13H2,1-2H3/t14-,16+,17+/m0/s1
SMILES: CCCCCCCCCCCCC/C=C/[C@@H]1[C@H](OC(=O)N1)COCC2=CC=CC=C2
InChI: InChI=1S/C26H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24-25(30-26(28)27-24)22-29-21-23-18-15-14-16-19-23/h14-20,24-25H,2-13,21-22H2,1H3,(H,27,28)/b20-17+/t24-,25-/m1/s1
SMILES: [B-](C1=CC=CC=C1)(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.CC1(OC[C@H]([C@H](O1)C2=CC=C(C=C2)OC)[N+]3=CC4=CC=CC=C4CC3)C
InChI: InChI=1S/C24H20B.C22H26NO3/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;1-22(2)25-15-20(21(26-22)17-8-10-19(24-3)11-9-17)23-13-12-16-6-4-5-7-18(16)14-23/h1-20H;4-11,14,20-21H,12-13,15H2,1-3H3/q-1;+1/t;20-,21-/m.1/s1
SMILES: C[C@@H]1[C@H]2C[C@H](C2(C)C)C[C@H]1N[C@@H]3C[C@@H]4C[C@H]([C@H]3C)C4(C)C
InChI: InChI=1S/C20H35N/c1-11-15-7-13(19(15,3)4)9-17(11)21-18-10-14-8-16(12(18)2)20(14,5)6/h11-18,21H,7-10H2,1-6H3/t11-,12-,13+,14+,15-,16-,17-,18-/m1/s1
SMILES: C1CCN2CCC[C@H]([C@@H]2C1)COC(=O)C3=C4N=C(C=C(N4N=C3)C(F)F)C5=CC=CC=C5
InChI: InChI=1S/C24H26F2N4O2/c25-22(26)21-13-19(16-7-2-1-3-8-16)28-23-18(14-27-30(21)23)24(31)32-15-17-9-6-12-29-11-5-4-10-20(17)29/h1-3,7-8,13-14,17,20,22H,4-6,9-12,15H2/t17-,20-/m0/s1
SMILES: CN(CC[S-])CC[S-].COC(=O)[C@H]1[C@H](CC2CCC1N2CC[S-])C3=CC=C(C=C3)Cl.O=[99Tc+4]
InChI: InChI=1S/C17H22ClNO2S.C5H13NS2.O.Tc/c1-21-17(20)16-14(11-2-4-12(18)5-3-11)10-13-6-7-15(16)19(13)8-9-22;1-6(2-4-7)3-5-8;;/h2-5,13-16,22H,6-10H2,1H3;7-8H,2-5H2,1H3;;/q;;;+4/p-3/t13?,14-,15?,16+;;;/m1.../s1/i;;;1+1
SMILES: CN(CC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1)[C@@H]5[C@@H]([C@H](O[C@H]5N6C=CC(=O)NC6=O)COC(C7=CC=CC=C7)(C8=CC=C(C=C8)OC)C9=CC=C(C=C9)OC)O
InChI: InChI=1S/C48H43N3O7/c1-50(28-33-15-14-32-13-12-30-8-7-9-31-16-25-39(33)43(32)42(30)31)44-45(53)40(58-46(44)51-27-26-41(52)49-47(51)54)29-57-48(34-10-5-4-6-11-34,35-17-21-37(55-2)22-18-35)36-19-23-38(56-3)24-20-36/h4-27,40,44-46,53H,28-29H2,1-3H3,(H,49,52,54)/t40-,44-,45-,46-/m1/s1
SMILES: CCOC(=O)[C@H]\1[C@@H](NC(=O)N/C1=C/S(=O)(=O)C2=CC=C(C=C2)Cl)C3=CC(=C(C(=C3)OC)OC)OC
InChI: InChI=1S/C23H25ClN2O8S/c1-5-34-22(27)19-16(12-35(29,30)15-8-6-14(24)7-9-15)25-23(28)26-20(19)13-10-17(31-2)21(33-4)18(11-13)32-3/h6-12,19-20H,5H2,1-4H3,(H2,25,26,28)/b16-12+/t19-,20+/m1/s1
SMILES: C1[C@@]2([C@@H]([C@H]([C@@H]([C@H](O2)COCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OC7=C(S1)C8=CC=CC=C8C=C7
InChI: InChI=1S/C45H42O6S/c1-5-15-33(16-6-1)27-46-31-40-41(47-28-34-17-7-2-8-18-34)42(48-29-35-19-9-3-10-20-35)44(49-30-36-21-11-4-12-22-36)45(51-40)32-52-43-38-24-14-13-23-37(38)25-26-39(43)50-45/h1-26,40-42,44H,27-32H2/t40-,41-,42+,44-,45-/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(=O)NC(C)C)O)C5=C(C=C(C[C@H](CC1)O)C=C5)C(=O)C6=CC=C(S6)C)C
InChI: InChI=1S/C42H60N2O4S/c1-26(2)43-39(47)44(24-30-13-14-31-23-36(30)40(31,5)6)25-42(48)20-18-35-33-16-12-29(22-34(33)38(46)37-17-11-28(4)49-37)21-32(45)15-10-27(3)9-8-19-41(35,42)7/h9,11-12,16-17,22,26,30-32,35-36,45,48H,8,10,13-15,18-21,23-25H2,1-7H3,(H,43,47)/t30-,31-,32-,35-,36-,41-,42+/m0/s1
SMILES: C1CC[C@H]2[C@@H](C1)CCCN2C(=O)COC(=O)C3=CC4=CC=CC=C4C=C3
InChI: InChI=1S/C22H25NO3/c24-21(23-13-5-9-17-7-3-4-10-20(17)23)15-26-22(25)19-12-11-16-6-1-2-8-18(16)14-19/h1-2,6,8,11-12,14,17,20H,3-5,7,9-10,13,15H2/t17-,20-/m0/s1
SMILES: C[C@H]1CC[C@@H]([C@@H](C1)OC(=O)C(=O)C2=CC=CC=C2)C(C)C
InChI: InChI=1S/C18H24O3/c1-12(2)15-10-9-13(3)11-16(15)21-18(20)17(19)14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3/t13-,15+,16+/m0/s1
SMILES: C[C@@H]1[C@@H]([C@@H]([C@@H]([C@@H](O1)NC2=CC=C(C=C2)Br)O)O)O
InChI: InChI=1S/C12H16BrNO4/c1-6-9(15)10(16)11(17)12(18-6)14-8-4-2-7(13)3-5-8/h2-6,9-12,14-17H,1H3/t6-,9+,10+,11+,12-/m1/s1
SMILES: CCCCNC(=S)N[C@@H]1CC[C@]2(CCN([C@H]2C1)CCC3=CC=CC=C3)C4=CC(=C(C=C4)OC)OC
InChI: InChI=1S/C29H41N3O2S/c1-4-5-17-30-28(35)31-24-13-15-29(23-11-12-25(33-2)26(20-23)34-3)16-19-32(27(29)21-24)18-14-22-9-7-6-8-10-22/h6-12,20,24,27H,4-5,13-19,21H2,1-3H3,(H2,30,31,35)/t24-,27+,29+/m1/s1
SMILES: CC(C)[Si](C(C)C)(C(C)C)O[C@@H]1CCC[C@]23[C@H]1[C@]4(C(C[C@H]2O3)C(=O)C5=C(C4=O)C=CC=C5O)O
InChI: InChI=1S/C27H38O6Si/c1-14(2)34(15(3)4,16(5)6)33-20-11-8-12-26-21(32-26)13-18-23(29)22-17(9-7-10-19(22)28)25(30)27(18,31)24(20)26/h7,9-10,14-16,18,20-21,24,28,31H,8,11-13H2,1-6H3/t18?,20-,21-,24+,26-,27+/m1/s1
SMILES: CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@@]3([C@@H]2C(=O)C=C4[C@@]3(CC[C@@]5([C@@H]4C[C@@](CC5)(C)C(=O)N6CCCCCC6)C)C)C)C
InChI: InChI=1S/C38H59NO4/c1-25(40)43-30-14-15-36(6)29(33(30,2)3)13-16-38(8)31(36)28(41)23-26-27-24-35(5,32(42)39-21-11-9-10-12-22-39)18-17-34(27,4)19-20-37(26,38)7/h23,27,29-31H,9-22,24H2,1-8H3/t27-,29-,30+,31-,34-,35+,36-,37+,38-/m1/s1
SMILES: CC(=O)C1=NO[C@H]2[C@H]1C(=O)N(C2=O)CCNC3=C(C=C(C=[NH+]3)C(F)(F)F)Cl
InChI: InChI=1S/C15H12ClF3N4O4/c1-6(24)10-9-11(27-22-10)14(26)23(13(9)25)3-2-20-12-8(16)4-7(5-21-12)15(17,18)19/h4-5,9,11H,2-3H2,1H3,(H,20,21)/p+1/t9-,11-/m0/s1
SMILES: COC1=CC=C(C=C1)CN2C(=CC3=C2SC=C3)C(=O)N[C@H]4C[C@H]5CC[C@H]4C5
InChI: InChI=1S/C22H24N2O2S/c1-26-18-6-3-14(4-7-18)13-24-20(12-17-8-9-27-22(17)24)21(25)23-19-11-15-2-5-16(19)10-15/h3-4,6-9,12,15-16,19H,2,5,10-11,13H2,1H3,(H,23,25)/t15-,16-,19-/m0/s1
SMILES: CCN1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC(=O)N(CC)CC)O
InChI: InChI=1S/C22H30N2O4/c1-4-23-12-11-22-10-9-16(25)13-18(22)28-20-17(8-7-15(14-23)19(20)22)27-21(26)24(5-2)6-3/h7-10,16,18,25H,4-6,11-14H2,1-3H3/t16-,18-,22-/m0/s1
SMILES: CC1=CC=C(O1)C2=CC=C(C=C2)NC(=O)[C@H]3[C@@H]4C[C@H]([C@@H]3C(=O)[O-])C=C4
InChI: InChI=1S/C20H19NO4/c1-11-2-9-16(25-11)12-5-7-15(8-6-12)21-19(22)17-13-3-4-14(10-13)18(17)20(23)24/h2-9,13-14,17-18H,10H2,1H3,(H,21,22)(H,23,24)/p-1/t13-,14+,17-,18-/m0/s1
SMILES: C[C@H]1[C@H](C[C@H]2C(=C[C@@H]1OO2)O[Si](C)(C)C(C)(C)C)O[Si](C(C)C)(C(C)C)C(C)C
InChI: InChI=1S/C23H46O4Si2/c1-15(2)29(16(3)4,17(5)6)27-20-14-21-22(13-19(18(20)7)24-25-21)26-28(11,12)23(8,9)10/h13,15-21H,14H2,1-12H3/t18-,19+,20+,21+/m1/s1
SMILES: CC(=CC/C=C\1/CC[C@H]([C@H](C1)C(=O)OCC[NH+](C)C)C(=O)[O-])C
InChI: InChI=1S/C18H29NO4/c1-13(2)6-5-7-14-8-9-15(17(20)21)16(12-14)18(22)23-11-10-19(3)4/h6-7,15-16H,5,8-12H2,1-4H3,(H,20,21)/b14-7-/t15-,16+/m1/s1
SMILES: C1CC(OC1)C(=O)CS[C@@H]2[C@@H](C(=O)N2C(C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])I)NC(=O)CC4=CC=CC=C4
InChI: InChI=1S/C26H26IN3O8S/c27-23(26(34)38-14-17-8-10-18(11-9-17)30(35)36)29-24(33)22(28-21(32)13-16-5-2-1-3-6-16)25(29)39-15-19(31)20-7-4-12-37-20/h1-3,5-6,8-11,20,22-23,25H,4,7,12-15H2,(H,28,32)/t20?,22-,23?,25-/m1/s1
SMILES: C[C@@H]1/C=C/C=C/[C@H]([C@@H](/C=C/CC[C@H]2CC[C@H](O2)[C@H]([C@H](OC1=O)[C@H](C)CC(=C)/C=C/CC(=C)C)O)OC(=O)/C=C/C3=CC=C(C=C3)OC)OC(=O)/C=C/C4=CC=C(C=C4)OC
InChI: InChI=1S/C50H60O10/c1-34(2)13-12-14-35(3)33-37(5)49-48(53)45-30-29-42(57-45)16-9-11-18-44(59-47(52)32-24-39-21-27-41(56-7)28-22-39)43(17-10-8-15-36(4)50(54)60-49)58-46(51)31-23-38-19-25-40(55-6)26-20-38/h8,10-12,14-15,17-28,31-32,36-37,42-45,48-49,53H,1,3,9,13,16,29-30,33H2,2,4-7H3/b14-12+,15-8+,17-10+,18-11+,31-23+,32-24+/t36-,37-,42+,43-,44-,45+,48-,49-/m1/s1
SMILES: CN(C)C(=O)N1C[C@@H]2[C@H](C1)C3C4=CC=CC=C4C2C5=CC=CC=C35
InChI: InChI=1S/C21H22N2O/c1-22(2)21(24)23-11-17-18(12-23)20-14-8-4-3-7-13(14)19(17)15-9-5-6-10-16(15)20/h3-10,17-20H,11-12H2,1-2H3/t17-,18+,19?,20?
SMILES: CC1=CC2=C(C=C1)C(=CC(=O)O2)COC(=O)CN3C(=O)[C@H]4CCCC[C@@H]4C3=O
InChI: InChI=1S/C21H21NO6/c1-12-6-7-14-13(9-18(23)28-17(14)8-12)11-27-19(24)10-22-20(25)15-4-2-3-5-16(15)21(22)26/h6-9,15-16H,2-5,10-11H2,1H3/t15-,16-/m0/s1
SMILES: CC1=C[C@H]2[C@@H]3[C@H]([C@@H]1[P@@]2C4=C(C=C(C=C4C(C)C)C(C)C)C(C)C)C(=CP3C5=C(C=C(C=C5C(C)C)C(C)C)C(C)C)C
InChI: InChI=1S/C40H58P2/c1-21(2)29-16-31(23(5)6)38(32(17-29)24(7)8)41-20-28(14)36-37-27(13)15-35(40(36)41)42(37)39-33(25(9)10)18-30(22(3)4)19-34(39)26(11)12/h15-26,35-37,40H,1-14H3/t35-,36-,37+,40+,41?,42+/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1N2C(=O)C(=O)N(C2=O)CC(=O)C3=CC(=C(C=C3)C)[N+](=O)[O-]
InChI: InChI=1S/C19H21N3O6/c1-11-5-3-4-6-14(11)21-18(25)17(24)20(19(21)26)10-16(23)13-8-7-12(2)15(9-13)22(27)28/h7-9,11,14H,3-6,10H2,1-2H3/t11-,14-/m0/s1
SMILES: CC1(CC2=C(C(=O)[C@H]3[C@]2(C1)CCC3)O[C@@H]4CCCC[C@H]4C5=CC=CC=C5)C
InChI: InChI=1S/C25H32O2/c1-24(2)15-20-23(22(26)19-12-8-14-25(19,20)16-24)27-21-13-7-6-11-18(21)17-9-4-3-5-10-17/h3-5,9-10,18-19,21H,6-8,11-16H2,1-2H3/t18-,19-,21+,25+/m0/s1
SMILES: CCCCCCCCCC1(O[C@H]([C@@H](O1)C(=O)OC)C(=O)OC)C2=CC=C(C=C2)OC
InChI: InChI=1S/C23H34O7/c1-5-6-7-8-9-10-11-16-23(17-12-14-18(26-2)15-13-17)29-19(21(24)27-3)20(30-23)22(25)28-4/h12-15,19-20H,5-11,16H2,1-4H3/t19-,20-/m1/s1
SMILES: C[C@H]1CC[C@H]([C@@H](C1)OC(=O)C2=CC(=CC=C2)N3C(=O)[C@@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O)C(C)C
InChI: InChI=1S/C26H33NO4/c1-14(2)20-10-7-15(3)11-21(20)31-26(30)18-5-4-6-19(13-18)27-24(28)22-16-8-9-17(12-16)23(22)25(27)29/h4-6,13-17,20-23H,7-12H2,1-3H3/t15-,16-,17+,20-,21+,22-,23+/m0/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)C5=CN=CC=C5)CSC6=C(C=CC=N6)C(=O)O
InChI: InChI=1S/C38H35N3O6S/c1-24-33(23-48-36-32(37(44)45)9-5-19-40-36)46-38(47-34(24)27-12-10-25(22-42)11-13-27)28-16-14-26(15-17-28)31-8-3-2-6-29(31)21-41-35(43)30-7-4-18-39-20-30/h2-20,24,33-34,38,42H,21-23H2,1H3,(H,41,43)(H,44,45)/t24-,33+,34+,38+/m1/s1
SMILES: COC12C(=C(C(=O)O1)Cl)[C@@H]3[C@@H](C4CC3C4)C(=C2Cl)Cl
InChI: InChI=1S/C13H11Cl3O3/c1-18-13-8(10(15)12(17)19-13)6-4-2-5(3-4)7(6)9(14)11(13)16/h4-7H,2-3H2,1H3/t4?,5?,6-,7+,13?/m0/s1
SMILES: CC1=C(C2=C(N1)C(=O)C=C3[C@@]24C[C@@H]4CN3C(=O)/C=C/C5=CSC(=C5)OC)C(=O)OC
InChI: InChI=1S/C22H20N2O5S/c1-11-18(21(27)29-3)19-20(23-11)14(25)7-15-22(19)8-13(22)9-24(15)16(26)5-4-12-6-17(28-2)30-10-12/h4-7,10,13,23H,8-9H2,1-3H3/b5-4+/t13-,22+/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)C5CCN(CC5)CC6=CC=CC=C6)C7=CC(=C(C(=C7)I)O)OC
InChI: InChI=1S/C36H35IN2O6/c1-19-14-28(40)26-17-25-23(30(32(26)33(19)41)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: CC(=O)O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4([13C](=O)C)O)C)C
InChI: InChI=1S/C23H36O4/c1-14(24)23(26)12-9-20-18-6-5-16-13-17(27-15(2)25)7-10-21(16,3)19(18)8-11-22(20,23)4/h16-20,26H,5-13H2,1-4H3/t16-,17-,18-,19+,20+,21+,22+,23+/m1/s1/i14+1
SMILES: C1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)CC(=O)NNC(=O)[C@@H]3COC4=CC=CC=C4O3
InChI: InChI=1S/C19H19N3O6/c23-16(9-22-18(25)11-5-1-2-6-12(11)19(22)26)20-21-17(24)15-10-27-13-7-3-4-8-14(13)28-15/h1-4,7-8,11-12,15H,5-6,9-10H2,(H,20,23)(H,21,24)/t11-,12+,15-/m0/s1
SMILES: COC1=CC=C(C=C1)C2=NC(=NC=C2)N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=O)NC5=CC=CC(=C5)C#N
InChI: InChI=1S/C25H24N6O4/c1-33-18-7-5-16(6-8-18)19-9-10-27-24(29-19)30-20-13-34-23-21(14-35-22(20)23)31-25(32)28-17-4-2-3-15(11-17)12-26/h2-11,20-23H,13-14H2,1H3,(H,27,29,30)(H2,28,31,32)/t20-,21-,22+,23+/m0/s1
SMILES: C1[C@@H]2C[C@@H]([C@H]1C=C2)C(=O)OCC3=CC=C(C=C3)C#N
InChI: InChI=1S/C16H15NO2/c17-9-11-1-3-12(4-2-11)10-19-16(18)15-8-13-5-6-14(15)7-13/h1-6,13-15H,7-8,10H2/t13-,14+,15+/m1/s1
SMILES: CN1C[C@H]([C@@H](C1)[N+](=O)[O-])C2=CC=C(C=C2)[N+](=O)[O-]
InChI: InChI=1S/C11H13N3O4/c1-12-6-10(11(7-12)14(17)18)8-2-4-9(5-3-8)13(15)16/h2-5,10-11H,6-7H2,1H3/t10-,11+/m0/s1
SMILES: C=CCN1C(=O)[C@@H]2[C@H]3CC(=O)[C@@H]([C@@H]2C1=O)C4=CC=CC=C34
InChI: InChI=1S/C17H15NO3/c1-2-7-18-16(20)14-11-8-12(19)13(15(14)17(18)21)10-6-4-3-5-9(10)11/h2-6,11,13-15H,1,7-8H2/t11-,13-,14+,15-/m0/s1
SMILES: C[C@]12CCC(=NO)C[C@@H]1CC[C@H]3[C@@H]2CC[C@]4([C@@H]3CC[C@@H]4O)C
InChI: InChI=1S/C19H31NO2/c1-18-9-7-13(20-22)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21-22H,3-11H2,1-2H3/t12-,14+,15+,16-,17-,18-,19-/m0/s1
SMILES: CC(C)N1CC=C2[C@H](C1)[C@H](C(=C(C2(C#N)C#N)N)Br)C3=CC=C(C=C3)C#N
InChI: InChI=1S/C21H20BrN5/c1-13(2)27-8-7-17-16(10-27)18(15-5-3-14(9-23)4-6-15)19(22)20(26)21(17,11-24)12-25/h3-7,13,16,18H,8,10,26H2,1-2H3/t16-,18+/m0/s1
SMILES: C[C@H]([C@H]1[C@](O1)(C)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3)O
InChI: InChI=1S/C17H19O3P/c1-13(18)16-17(2,20-16)21(19,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,16,18H,1-2H3/t13-,16+,17+/m1/s1
SMILES: CC1=CN(CN2C1=NN=N2)[C@H]3C[C@@H]([C@H](O3)CO)N=[N+]=[N-]
InChI: InChI=1S/C10H14N8O2/c1-6-3-17(5-18-10(6)13-15-16-18)9-2-7(12-14-11)8(4-19)20-9/h3,7-9,19H,2,4-5H2,1H3/t7-,8+,9+/m0/s1
SMILES: C[C@H]1[C@@H](CC2=C(N1C(=O)OCC3=CC=CC=C3)CC[C@@H]4[C@H]2C(=O)N(C4=O)C5=CC=CC=C5)O[Si](C(C)C)(C(C)C)C(C)C
InChI: InChI=1S/C35H46N2O5Si/c1-22(2)43(23(3)4,24(5)6)42-31-20-29-30(36(25(31)7)35(40)41-21-26-14-10-8-11-15-26)19-18-28-32(29)34(39)37(33(28)38)27-16-12-9-13-17-27/h8-17,22-25,28,31-32H,18-21H2,1-7H3/t25-,28+,31+,32+/m0/s1
SMILES: C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@]3(C=CC(=O)C4)C
InChI: InChI=1S/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h7-8,11,13-14,17H,3-6,9-10H2,1-2H3/t11-,13-,14-,17+,18-,19-/m0/s1
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-].CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)F
InChI: InChI=1S/C10H13FN2O4.C10H13N5O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8;1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,14H,2,4H2,1H3,(H,12,15,16);3,6-8,16H,2,4H2,1H3,(H,12,17,18)/t2*6-,7+,8+/m00/s1
SMILES: B(OC(=O)C1=CN(C2=C(C(=C(C(=C2C1=O)N)F)N3C[C@H]([C@H](C3)OC)NC(=O)C(F)(F)F)C)C4CC4)(F)F
InChI: InChI=1S/C21H21BF6N4O5/c1-8-16-13(18(33)10(19(34)37-22(27)28)5-32(16)9-3-4-9)15(29)14(23)17(8)31-6-11(12(7-31)36-2)30-20(35)21(24,25)26/h5,9,11-12H,3-4,6-7,29H2,1-2H3,(H,30,35)/t11-,12+/m1/s1
SMILES: C1C=C[C@H]2[C@H]1CN3[C@H]([C@H]4CC=C[C@@H]4C5=CC(=CC2=C53)Br)C6=CC=CC=C6F
InChI: InChI=1S/C24H21BrFN/c25-15-11-20-16-7-3-5-14(16)13-27-23(19-6-1-2-10-22(19)26)18-9-4-8-17(18)21(12-15)24(20)27/h1-4,6-8,10-12,14,16-18,23H,5,9,13H2/t14-,16+,17+,18+,23-/m1/s1
SMILES: CC1(O[C@@H]2[C@H](CO[C@H]([C@@H]2O1)OC)OC(=S)OC3=CC=CC=C3)C
InChI: InChI=1S/C16H20O6S/c1-16(2)21-12-11(9-18-14(17-3)13(12)22-16)20-15(23)19-10-7-5-4-6-8-10/h4-8,11-14H,9H2,1-3H3/t11-,12+,13+,14+/m0/s1
SMILES: CC1=CC(=CC=C1)OC2=CC=C(C=C2)NC(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-]
InChI: InChI=1S/C21H21NO4/c1-14-5-4-6-17(13-14)26-16-11-9-15(10-12-16)22-20(23)18-7-2-3-8-19(18)21(24)25/h2-6,9-13,18-19H,7-8H2,1H3,(H,22,23)(H,24,25)/p-1/t18-,19-/m0/s1
SMILES: CN1C2=C([C@@H]([C@H]3C(=N2)C4=CC=CC=C4C3=O)C5=CC6=C(C=C5)OCO6)C(=O)N(C1=O)C
InChI: InChI=1S/C23H17N3O5/c1-25-21-18(22(28)26(2)23(25)29)16(11-7-8-14-15(9-11)31-10-30-14)17-19(24-21)12-5-3-4-6-13(12)20(17)27/h3-9,16-17H,10H2,1-2H3/t16-,17+/m1/s1
SMILES: CCOC(=O)[C@]1([C@@H]2[C@@H]([C@@H]([NH2+]1)C3=CC=CO3)C(=O)N(C2=O)C)C
InChI: InChI=1S/C15H18N2O5/c1-4-21-14(20)15(2)10-9(12(18)17(3)13(10)19)11(16-15)8-6-5-7-22-8/h5-7,9-11,16H,4H2,1-3H3/p+1/t9-,10+,11-,15+/m0/s1
SMILES: CCOC1=C(C=CC(=C1)[C@H]2[C@H]3[C@@H](C(=O)N(C3=O)CC4=CC=CC=C4)ON2C5=CC=CC=C5)O
InChI: InChI=1S/C26H24N2O5/c1-2-32-21-15-18(13-14-20(21)29)23-22-24(33-28(23)19-11-7-4-8-12-19)26(31)27(25(22)30)16-17-9-5-3-6-10-17/h3-15,22-24,29H,2,16H2,1H3/t22-,23-,24-/m0/s1
SMILES: CC1(CCCC23[C@@H]1C(=O)[C@](C2O)(C45[C@H]3[C@H](CC([C@H]4O)C(=C)C5=O)O)O)C
InChI: InChI=1S/C20H26O6/c1-8-9-7-10(21)11-18-6-4-5-17(2,3)12(18)15(24)20(26,16(18)25)19(11,13(8)22)14(9)23/h9-12,14,16,21,23,25-26H,1,4-7H2,2-3H3/t9?,10-,11-,12+,14+,16?,18?,19?,20-/m0/s1
SMILES: CC1=CC=C(C=C1)[C@H]2[C@@H]3[C@@H](C(=O)N(C3=O)C4=CC=CC(=C4)C(F)(F)F)C5(O2)C(=O)C6=CC=CC=C6C5=O
InChI: InChI=1S/C28H18F3NO5/c1-14-9-11-15(12-10-14)22-20-21(27(37-22)23(33)18-7-2-3-8-19(18)24(27)34)26(36)32(25(20)35)17-6-4-5-16(13-17)28(29,30)31/h2-13,20-22H,1H3/t20-,21-,22-/m0/s1
SMILES: C1COC2=C(O1)C=CC(=C2)NC(=O)CN3C(=O)[C@@H]4CC=CC[C@@H]4C3=O
InChI: InChI=1S/C18H18N2O5/c21-16(19-11-5-6-14-15(9-11)25-8-7-24-14)10-20-17(22)12-3-1-2-4-13(12)18(20)23/h1-2,5-6,9,12-13H,3-4,7-8,10H2,(H,19,21)/t12-,13+
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)N)N
InChI: InChI=1S/C10H14N6O3/c11-5-7(18)4(1-17)19-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17-18H,1,11H2,(H2,12,13,14)/t4-,5+,7-,10-/m1/s1
SMILES: CN1CC[C@H]([C@@H](C1)COC2=CC3=C(C=C2)OCCO3)C4=CC=CC=C4
InChI: InChI=1S/C21H25NO3/c1-22-10-9-19(16-5-3-2-4-6-16)17(14-22)15-25-18-7-8-20-21(13-18)24-12-11-23-20/h2-8,13,17,19H,9-12,14-15H2,1H3/t17-,19-/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])N(C)C
InChI: InChI=1S/C18H25N3O5/c1-12-6-4-5-7-15(12)19-17(22)11-26-18(23)14-10-13(21(24)25)8-9-16(14)20(2)3/h8-10,12,15H,4-7,11H2,1-3H3,(H,19,22)/t12-,15-/m0/s1
SMILES: CC(=O)OC1=CC=C(C=C1)N2C(=O)[C@H]3[C@@H]4CC[C@H]([C@H]3C2=O)C=C4
InChI: InChI=1S/C18H17NO4/c1-10(20)23-14-8-6-13(7-9-14)19-17(21)15-11-2-3-12(5-4-11)16(15)18(19)22/h2-3,6-9,11-12,15-16H,4-5H2,1H3/t11-,12+,15-,16+
SMILES: CN([C@H]1CC(=NOC2CCCCO2)C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]1(OC5=C4C=C(C=C5)OC6=CC=CC(=C6)C=O)OCC=C)CCCCO)CCCCO)C(=O)OCCOCC7=CC=CC=C7
InChI: InChI=1S/C50H62N2O11/c1-3-25-60-50-45(52(2)49(56)59-28-27-57-34-35-14-5-4-6-15-35)32-43(51-63-46-20-9-12-26-58-46)41-30-37(17-7-10-23-53)40(19-8-11-24-54)47(48(41)50)42-31-39(21-22-44(42)62-50)61-38-18-13-16-36(29-38)33-55/h3-6,13-16,18,21-22,29-31,33,37,40,45-48,53-54H,1,7-12,17,19-20,23-28,32,34H2,2H3/t37-,40+,45-,46?,47+,48+,50+/m0/s1
SMILES: COC1=CC=C(C=C1)/C(=C\Cl)/C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI: InChI=1S/C21H21ClO8/c1-28-13-6-2-11(3-7-13)15(10-22)12-4-8-14(9-5-12)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h2-10,16-19,21,23-25H,1H3,(H,26,27)/b15-10+/t16-,17-,18+,19-,21+/m0/s1
SMILES: CC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)NC(=C2C#N)SCC(=O)NC3=CC=C(C=C3)C)C(=O)OC
InChI: InChI=1S/C24H23N3O4S/c1-14-4-8-16(9-5-14)20-18(12-25)23(27-22(29)21(20)24(30)31-3)32-13-19(28)26-17-10-6-15(2)7-11-17/h4-11,20-21H,13H2,1-3H3,(H,26,28)(H,27,29)/t20-,21+/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@H]2[C@]1([C@H]([C@@H](C(=C2)C)OC(=O)C)OC(=O)[C@@H]3C[C@@]4([C@H](N3)ON(C5=C4C=CC=C5Cl)C)O)O)C(C)CN6CCCN(CC6)CC7=CC=CC=C7
InChI: InChI=1S/C41H55ClN4O7/c1-25-21-32-30(26(2)23-45-17-10-18-46(20-19-45)24-29-11-7-6-8-12-29)16-15-27(3)41(32,50)37(36(25)51-28(4)47)52-38(48)34-22-40(49)31-13-9-14-33(42)35(31)44(5)53-39(40)43-34/h6-9,11-14,21,26-27,30,32,34,36-37,39,43,49-50H,10,15-20,22-24H2,1-5H3/t26?,27-,30+,32-,34+,36-,37+,39-,40-,41-/m1/s1
SMILES: CC(=O)OC[C@@]1(CCC[C@]2([C@H]1CC(=O)C3=C2C=CC(=C3)C(C)(C)O)C)C
InChI: InChI=1S/C22H30O4/c1-14(23)26-13-21(4)9-6-10-22(5)17-8-7-15(20(2,3)25)11-16(17)18(24)12-19(21)22/h7-8,11,19,25H,6,9-10,12-13H2,1-5H3/t19-,21-,22+/m0/s1