EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC(=O)O[C@@H]1C[C@@H](C23COC([C@@]1(C2C[C@H](C4(C3C(=O)[C@@H]([C@@]5(C46C(O6)C[C@H]5C7=COC=C7)C)OC(=O)C)C)O)C)O)O
InChI: InChI=1S/C30H38O11/c1-13(31)39-20-10-19(34)29-12-38-25(36)26(20,3)17(29)9-18(33)28(5)23(29)22(35)24(40-14(2)32)27(4)16(15-6-7-37-11-15)8-21-30(27,28)41-21/h6-7,11,16-21,23-25,33-34,36H,8-10,12H2,1-5H3/t16-,17?,18+,19-,20+,21?,23?,24-,25?,26+,27+,28?,29?,30?/m0/s1
SMILES: C/C=C(\C)/C(=O)O[C@@H]1C[C@@]([C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@]4([C@@H]([C@H]2O)O4)C)(CCl)O
InChI: InChI=1S/C20H25ClO7/c1-5-8(2)17(23)26-10-6-20(25,7-21)12-13(19(4)16(28-19)14(12)22)15-11(10)9(3)18(24)27-15/h5,10-16,22,25H,3,6-7H2,1-2,4H3/b8-5+/t10-,11-,12+,13+,14+,15+,16-,19+,20+/m1/s1
SMILES: CC1=CC=C(C=C1)N2[C@@H]([C@H](C2=O)CSC3=CC=C(C=C3)Br)C4=CC=CC=C4
InChI: InChI=1S/C23H20BrNOS/c1-16-7-11-19(12-8-16)25-22(17-5-3-2-4-6-17)21(23(25)26)15-27-20-13-9-18(24)10-14-20/h2-14,21-22H,15H2,1H3/t21-,22-/m1/s1
SMILES: CC1(O[C@H]2[C@H]3C=C[C@@]([C@H]2O1)(C(=C3C(=O)OC)C(=O)OC)Br)C
InChI: InChI=1S/C15H17BrO6/c1-14(2)21-10-7-5-6-15(16,11(10)22-14)9(13(18)20-4)8(7)12(17)19-3/h5-7,10-11H,1-4H3/t7-,10-,11-,15-/m0/s1
SMILES: C1=CC(=CC(=C1)N2C(=O)[C@H]3[C@@H](C2=O)NN=C3C(=O)C4=CC=C(C=C4)F)C(F)(F)F
InChI: InChI=1S/C19H11F4N3O3/c20-11-6-4-9(5-7-11)16(27)14-13-15(25-24-14)18(29)26(17(13)28)12-3-1-2-10(8-12)19(21,22)23/h1-8,13,15,25H/t13-,15+/m1/s1
SMILES: CC(=C)[C@H]1CCC(=CC1)CN2C[C@@]34C=C[C@@H](O3)[C@@H]([C@@H]4C2=O)C(=O)O
InChI: InChI=1S/C19H23NO4/c1-11(2)13-5-3-12(4-6-13)9-20-10-19-8-7-14(24-19)15(18(22)23)16(19)17(20)21/h3,7-8,13-16H,1,4-6,9-10H2,2H3,(H,22,23)/t13-,14-,15+,16-,19-/m1/s1
SMILES: C[C@]1([C@H](N2[C@H]3[C@H]([C@@H]([C@H](O3)COC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)Br)OC2=NC1=O)OC)Br
InChI: InChI=1S/C30H28Br2N2O5/c1-29(32)26(35)33-28-34(27(29)36-2)25-24(39-28)23(31)22(38-25)18-37-30(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17,22-25,27H,18H2,1-2H3/t22-,23-,24+,25-,27-,29+/m1/s1
SMILES: CCCCCCC(C(=O)O)OC1=CC=CC(=C1)CC[C@H]2[C@@H](C(=O)O2)CO
InChI: InChI=1S/C20H28O6/c1-2-3-4-5-9-18(19(22)23)25-15-8-6-7-14(12-15)10-11-17-16(13-21)20(24)26-17/h6-8,12,16-18,21H,2-5,9-11,13H2,1H3,(H,22,23)/t16-,17-,18?/m0/s1
SMILES: CN1C(=O)[C@@]2(C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]([C@@]2(C1=O)Cl)C5=CC(=C(C=C5)O)F)C(=O)N(C4=O)C6=CC=CC(=C6)C(=O)O)Cl
InChI: InChI=1S/C28H21Cl2FN2O7/c1-32-25(39)27(29)11-17-15(21(28(27,30)26(32)40)12-5-8-19(34)18(31)10-12)6-7-16-20(17)23(36)33(22(16)35)14-4-2-3-13(9-14)24(37)38/h2-6,8-10,16-17,20-21,34H,7,11H2,1H3,(H,37,38)/t16-,17+,20-,21-,27+,28-/m0/s1
SMILES: CC(=O)O[C@@H]1CC[C@H]2[C@@]1(CC[C@@H]3[C@H]2CC[C@@H]4[C@@]3(CC(=O)CC4)C)C
InChI: InChI=1S/C21H32O3/c1-13(22)24-19-9-8-17-16-7-5-14-4-6-15(23)12-21(14,3)18(16)10-11-20(17,19)2/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18-,19-,20+,21+/m1/s1
SMILES: CCCCCCOC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C[C@@H](CC[C@]34C)O)C
InChI: InChI=1S/C26H42O4/c1-4-5-6-7-16-29-24(28)30-23-11-10-21-20-9-8-18-17-19(27)12-14-25(18,2)22(20)13-15-26(21,23)3/h17,19-23,27H,4-16H2,1-3H3/t19-,20+,21+,22+,23+,25+,26+/m1/s1
SMILES: CCCCCCCCCCCCCCCC(=O)OC(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)CO)O)O)O)O)O)O)COC(=O)CCCCCCCC=CC/C=C\CCCCC
InChI: InChI=1S/C49H88O15/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(51)59-34-37(62-41(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h11,13,17-18,37-39,42-50,53-58H,3-10,12,14-16,19-36H2,1-2H3/b13-11-,18-17?/t37?,38-,39-,42+,43+,44+,45+,46-,47-,48-,49+/m1/s1
SMILES: CCOC1=CC=C(C=C1)[C@@H]2CC(=O)N(C3=C2C(=O)[C@H]([C@H](C3)C4=CC=CS4)C(=O)OCC)C5=CC=C(C=C5)F
InChI: InChI=1S/C30H28FNO5S/c1-3-36-21-13-7-18(8-14-21)22-17-26(33)32(20-11-9-19(31)10-12-20)24-16-23(25-6-5-15-38-25)28(29(34)27(22)24)30(35)37-4-2/h5-15,22-23,28H,3-4,16-17H2,1-2H3/t22-,23+,28-/m0/s1
SMILES: CC(=O)O[C@H]1C=C[C@@]23[C@@H]4CC[C@@]5(C[C@]46[C@H]([C@@H]2[C@@]1(C(=O)O3)C)C(=O)OC[C@]([C@H]6C5=C)(C)O)OC(=O)C
InChI: InChI=1S/C26H30O9/c1-12-18-22(4,31)11-32-20(29)17-19-23(5)16(33-13(2)27)7-9-26(19,35-21(23)30)15-6-8-24(12,34-14(3)28)10-25(15,17)18/h7,9,15-19,31H,1,6,8,10-11H2,2-5H3/t15-,16+,17-,18-,19-,22+,23-,24+,25-,26-/m1/s1
SMILES: C1[C@@H]([C@@]([C@@]([C@@H]1C2=CC=CC=C2)(C3=CC=CC=C3)O)(C4=CC=CC=C4)O)C5=CC=CC=C5
InChI: InChI=1S/C29H26O2/c30-28(24-17-9-3-10-18-24)26(22-13-5-1-6-14-22)21-27(23-15-7-2-8-16-23)29(28,31)25-19-11-4-12-20-25/h1-20,26-27,30-31H,21H2/t26-,27+,28-,29+
SMILES: CCOC1=CC=CC(=C1O)[C@H]2C(=CC[C@@H]3[C@]2(C(=O)N(C3=O)NC4=CC=C(C=C4)F)C5=CC=C(C=C5)Cl)C=C
InChI: InChI=1S/C30H26ClFN2O4/c1-3-18-8-17-24-28(36)34(33-22-15-13-21(32)14-16-22)29(37)30(24,19-9-11-20(31)12-10-19)26(18)23-6-5-7-25(27(23)35)38-4-2/h3,5-16,24,26,33,35H,1,4,17H2,2H3/t24-,26+,30+/m0/s1
SMILES: CC[C@@H]1[C@@]([C@@H]([C@@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC(=O)CC2=CC=CC=C2F)C)OC3[C@H]([C@@H](C[C@@H](O3)C)N(C)CC=C)OC)(C)OC)C)C)O)(C)O
InChI: InChI=1S/C41H64FNO11/c1-13-19-43(10)30-20-24(4)51-39(35(30)49-11)54-37-26(6)34(53-32(44)21-28-17-15-16-18-29(28)42)27(7)38(47)52-31(14-2)41(9,48)36(46)25(5)33(45)23(3)22-40(37,8)50-12/h13,15-18,23-27,30-31,34-37,39,46,48H,1,14,19-22H2,2-12H3/t23-,24+,25-,26+,27-,30-,31-,34+,35+,36-,37-,39?,40-,41-/m1/s1
SMILES: C1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)CC(=O)NCC(=O)NC3=CC=C(C=C3)F
InChI: InChI=1S/C18H18FN3O4/c19-11-5-7-12(8-6-11)21-15(23)9-20-16(24)10-22-17(25)13-3-1-2-4-14(13)18(22)26/h1-2,5-8,13-14H,3-4,9-10H2,(H,20,24)(H,21,23)/t13-,14+
SMILES: C[C@]12C=C[C@]3(O1)[C@@H]([C@@H]2C(=O)NC)C(=O)N([C@@H]3C(=O)NCC4=CC=C(C=C4)OC)CC#C
InChI: InChI=1S/C23H25N3O5/c1-5-12-26-18(20(28)25-13-14-6-8-15(30-4)9-7-14)23-11-10-22(2,31-23)16(19(27)24-3)17(23)21(26)29/h1,6-11,16-18H,12-13H2,2-4H3,(H,24,27)(H,25,28)/t16-,17+,18-,22-,23+/m1/s1
SMILES: C[C@H]1C[C@H]([C@H]2C(=O)OC[C@@H](N2C1)C3=CC=CC=C3)C(=O)OC
InChI: InChI=1S/C17H21NO4/c1-11-8-13(16(19)21-2)15-17(20)22-10-14(18(15)9-11)12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3/t11-,13+,14+,15-/m0/s1
SMILES: C1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)CC(=O)NC3=C(C=CC(=C3)Cl)N4C=NC=N4
InChI: InChI=1S/C18H16ClN5O3/c19-11-5-6-15(24-10-20-9-21-24)14(7-11)22-16(25)8-23-17(26)12-3-1-2-4-13(12)18(23)27/h1-2,5-7,9-10,12-13H,3-4,8H2,(H,22,25)/t12-,13+
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)OCCN6CCCCC6)C)C)C)C
InChI: InChI=1S/C39H61NO5/c1-26(41)45-31-13-14-37(6)30(34(31,2)3)12-15-39(8)32(37)29(42)24-27-28-25-36(5,17-16-35(28,4)18-19-38(27,39)7)33(43)44-23-22-40-20-10-9-11-21-40/h24,28,30-32H,9-23,25H2,1-8H3/t28-,30+,31+,32+,35-,36-,37+,38+,39+/m1/s1
SMILES: CC(C)(C)OC(=O)N[C@H]1CC2([C@@H]3[C@@H](O3)C(=O)[C@@H]4[C@H]2O4)OC1O
InChI: InChI=1S/C14H19NO7/c1-13(2,3)22-12(18)15-5-4-14(21-11(5)17)9-7(19-9)6(16)8-10(14)20-8/h5,7-11,17H,4H2,1-3H3,(H,15,18)/t5-,7-,8+,9-,10+,11?,14?/m0/s1
SMILES: C[C@@H](CCC1C2=CC=CC=C2C(=O)O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI: InChI=1S/C18H24O8/c1-9(24-18-16(22)15(21)14(20)13(8-19)26-18)6-7-12-10-4-2-3-5-11(10)17(23)25-12/h2-5,9,12-16,18-22H,6-8H2,1H3/t9-,12?,13+,14+,15-,16+,18+/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)N(C5=O)NC6=C(C=C(C=N6)C(F)(F)F)Cl)C7=CC=C(C=C7)Cl)C(=O)N(C4=O)C8=CC(=C(C=C8)C(=O)O)O)O
InChI: InChI=1S/C40H29Cl2F3N4O8/c1-17-3-2-4-25(32(17)51)31-22-11-12-24-30(36(54)48(34(24)52)21-9-10-23(37(55)56)29(50)14-21)26(22)15-27-35(53)49(38(57)39(27,31)18-5-7-20(41)8-6-18)47-33-28(42)13-19(16-46-33)40(43,44)45/h2-11,13-14,16,24,26-27,30-31,50-51H,12,15H2,1H3,(H,46,47)(H,55,56)/t24-,26+,27-,30-,31+,39+/m0/s1
SMILES: CC1=CC=CC=C1CN2[C@H]3[C@H](C(=O)N(C3=O)C4=CC=CC=C4)N=N2
InChI: InChI=1S/C18H16N4O2/c1-12-7-5-6-8-13(12)11-21-16-15(19-20-21)17(23)22(18(16)24)14-9-3-2-4-10-14/h2-10,15-16H,11H2,1H3/t15-,16+/m1/s1
SMILES: C1=CC(=C(C=C1F)F)C2=CC(=C(C(=C2)I)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O
InChI: InChI=1S/C19H17F2IO8/c20-8-1-2-9(11(21)5-8)7-3-10(18(27)28)17(12(22)4-7)30-19-16(26)15(25)14(24)13(6-23)29-19/h1-5,13-16,19,23-26H,6H2,(H,27,28)/t13-,14-,15+,16-,19-/m1/s1
SMILES: CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(CC2=CC=C(C=C2)O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)N3C(=O)C4=CC=CC=C4C3=O)OC(=O)C)OC(=O)C
InChI: InChI=1S/C39H51NO13Si/c1-22(41)47-21-30-32(48-23(2)42)33(49-24(3)43)31(40-34(44)27-14-12-13-15-28(27)35(40)45)37(51-30)50-29(36(46)52-38(4,5)6)20-25-16-18-26(19-17-25)53-54(10,11)39(7,8)9/h12-19,29-33,37H,20-21H2,1-11H3/t29?,30-,31-,32+,33-,37-/m1/s1
SMILES: CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CCC34)C)C#C.C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O
InChI: InChI=1S/C22H28O3.C18H24O2/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3;1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h1,13,17-20H,5-12H2,2-3H3;3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t17?,18-,19-,20+,21+,22+;14-,15-,16+,17+,18+/m11/s1
SMILES: CC(=O)ON1C[C@@H]2[C@@H](O2)C(=O)[C@H](C3=C1C=C(C=C3OCC4=CC=CC=C4)COCC5=CC=CC=C5)COCC6=CC=CC=C6
InChI: InChI=1S/C36H35NO7/c1-25(38)44-37-19-33-36(43-33)35(39)30(24-41-21-27-13-7-3-8-14-27)34-31(37)17-29(22-40-20-26-11-5-2-6-12-26)18-32(34)42-23-28-15-9-4-10-16-28/h2-18,30,33,36H,19-24H2,1H3/t30-,33+,36+/m0/s1
SMILES: CC(=O)ON(CC1=CC=CC=C1)[C@H]([C@@H]2[C@@H]3[C@H]([C@@H](O2)OC)OC(O3)(C)C)C(=O)OC
InChI: InChI=1S/C20H27NO8/c1-12(22)29-21(11-13-9-7-6-8-10-13)14(18(23)24-4)15-16-17(19(25-5)26-15)28-20(2,3)27-16/h6-10,14-17,19H,11H2,1-5H3/t14-,15-,16-,17-,19-/m1/s1
SMILES: C[C@@H]1[C@@](C(=O)N1C([Si](C)(C)C)[Si](C)(C)C)(CC2=CC=CC=C2)NC(=O)OC(C)(C)C
InChI: InChI=1S/C23H40N2O3Si2/c1-17-23(16-18-14-12-11-13-15-18,24-20(27)28-22(2,3)4)19(26)25(17)21(29(5,6)7)30(8,9)10/h11-15,17,21H,16H2,1-10H3,(H,24,27)/t17-,23-/m1/s1
SMILES: [H][C@@]([2H])(C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)[C@]1([C@H](O1)CO)C
InChI: InChI=1S/C20H34O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-20(5)19(15-21)22-20/h9,11,13,19,21H,6-8,10,12,14-15H2,1-5H3/b17-11+,18-13+/t19-,20+/m1/s1/i14D/t14-,19-,20+
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)NC56CC7CC(C5)CC(C7)C6)CN(C)C[C@H](C8=CC(=CC=C8)O)O
InChI: InChI=1S/C46H55N3O6/c1-29-42(27-49(2)26-41(52)38-9-5-11-40(51)21-38)54-44(55-43(29)35-14-12-30(28-50)13-15-35)39-10-4-8-37(20-39)36-7-3-6-31(19-36)25-47-45(53)48-46-22-32-16-33(23-46)18-34(17-32)24-46/h3-15,19-21,29,32-34,41-44,50-52H,16-18,22-28H2,1-2H3,(H2,47,48,53)/t29-,32?,33?,34?,41+,42+,43+,44+,46?/m0/s1
SMILES: CCCCN(CCCC)CCCNC[C@H]1[C@H]2C=C3[C@@H](CCC[C@]3(C[C@H]2OC1=O)C)C
InChI: InChI=1S/C26H46N2O2/c1-5-7-14-28(15-8-6-2)16-10-13-27-19-22-21-17-23-20(3)11-9-12-26(23,4)18-24(21)30-25(22)29/h17,20-22,24,27H,5-16,18-19H2,1-4H3/t20-,21-,22+,24-,26+/m1/s1
SMILES: CCC[C@@H](C(C)C)C(=O)N1[C@@H]([C@@H](OC1=O)C2=CC=CC=C2)C
InChI: InChI=1S/C18H25NO3/c1-5-9-15(12(2)3)17(20)19-13(4)16(22-18(19)21)14-10-7-6-8-11-14/h6-8,10-13,15-16H,5,9H2,1-4H3/t13-,15+,16-/m1/s1
SMILES: CCC[C@@H]1CC2=C([C@H]([C@H]3[C@@H](C2=O)O3)O[Si](C)(C)C(C)(C)C)C(O1)O
InChI: InChI=1S/C18H30O5Si/c1-7-8-10-9-11-12(17(20)21-10)14(16-15(22-16)13(11)19)23-24(5,6)18(2,3)4/h10,14-17,20H,7-9H2,1-6H3/t10-,14-,15-,16+,17?/m1/s1
SMILES: C1C[C@]2([C@H]3CC4=C5[C@@]2(CCN3CC6CC6)[C@H]([C@@H]1OCC7=C8C=CC=CC8=CC9=CC=CC=C97)OC5=C(C=C4)OC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)O
InChI: InChI=1S/C54H49NO4/c56-53-29-28-47(57-35-45-43-22-12-10-14-37(43)32-38-15-11-13-23-44(38)45)51-52(53)30-31-55(34-36-24-25-36)48(53)33-39-26-27-46(50(58-51)49(39)52)59-54(40-16-4-1-5-17-40,41-18-6-2-7-19-41)42-20-8-3-9-21-42/h1-23,26-27,32,36,47-48,51,56H,24-25,28-31,33-35H2/t47-,48-,51+,52+,53-/m1/s1
SMILES: CC(C)(C)OC(=O)N[C@@H]1COC(=O)[C@H]1CO[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C16H31NO5Si/c1-15(2,3)22-14(19)17-12-10-20-13(18)11(12)9-21-23(7,8)16(4,5)6/h11-12H,9-10H2,1-8H3,(H,17,19)/t11-,12+/m0/s1
SMILES: CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@H]2COC(=O)N)O)N4C)NCCCSSCCCNC5=C(C(=O)C6=C(C5=O)[C@@H]([C@@]7(N6C[C@H]8[C@@H]7N8C)O)COC(=O)N)C
InChI: InChI=1S/C36H46N8O10S2/c1-15-23(29(47)21-17(13-53-33(37)49)35(51)31-19(41(31)3)11-43(35)25(21)27(15)45)39-7-5-9-55-56-10-6-8-40-24-16(2)28(46)26-22(30(24)48)18(14-54-34(38)50)36(52)32-20(42(32)4)12-44(26)36/h17-20,31-32,39-40,51-52H,5-14H2,1-4H3,(H2,37,49)(H2,38,50)/t17-,18-,19-,20-,31-,32-,35+,36+,41?,42?/m0/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)C)C(=O)O
InChI: InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21?,22?,23+,24+,27+,28-,29-,30+/m1/s1
SMILES: C1CC(=O)N[C@H]([C@@H]1[N+](=O)[O-])C2=CC(=CC=C2)Br
InChI: InChI=1S/C11H11BrN2O3/c12-8-3-1-2-7(6-8)11-9(14(16)17)4-5-10(15)13-11/h1-3,6,9,11H,4-5H2,(H,13,15)/t9-,11+/m1/s1
SMILES: C=CCCCCCCC(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)O)OC3=CC=NC4=CC=CC=C43
InChI: InChI=1S/C29H35N3O5/c1-3-5-6-7-8-9-14-26(33)32-19-21(37-25-15-16-30-23-13-11-10-12-22(23)25)17-24(32)27(34)31-29(28(35)36)18-20(29)4-2/h3-4,10-13,15-16,20-21,24H,1-2,5-9,14,17-19H2,(H,31,34)(H,35,36)/t20-,21-,24+,29-/m1/s1
SMILES: COC(=O)C1([C@@H]2[C@@H](C(=O)N(C2=O)C3=CC=CC=C3)ON1)C(=O)OC
InChI: InChI=1S/C15H14N2O7/c1-22-13(20)15(14(21)23-2)9-10(24-16-15)12(19)17(11(9)18)8-6-4-3-5-7-8/h3-7,9-10,16H,1-2H3/t9-,10+/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)(C(=O)OC)OC[C@@H]2[C@@H]3[C@H]([C@@H](O2)N4C=C(C(=O)NC4=O)F)OC(O3)(C)C)OC(=O)C
InChI: InChI=1S/C32H42FN3O18/c1-13(37)34-22-19(48-15(3)39)9-32(29(43)45-8,54-25(22)23(50-17(5)41)20(49-16(4)40)11-46-14(2)38)47-12-21-24-26(53-31(6,7)52-24)28(51-21)36-10-18(33)27(42)35-30(36)44/h10,19-26,28H,9,11-12H2,1-8H3,(H,34,37)(H,35,42,44)/t19-,20+,21+,22+,23+,24+,25+,26+,28+,32+/m0/s1
SMILES: C1CN(C[C@@H]([C@H]1C2=CC=C(C=C2)F)COC(=O)CCC(=O)O)C(=O)OC3=CC=CC=C3
InChI: InChI=1S/C23H24FNO6/c24-18-8-6-16(7-9-18)20-12-13-25(23(29)31-19-4-2-1-3-5-19)14-17(20)15-30-22(28)11-10-21(26)27/h1-9,17,20H,10-15H2,(H,26,27)/t17-,20-/m1/s1
SMILES: C[C@H]1C[C@@]([C@@H](C[NH+]1C)C)(C2=CC=CC=C2)[NH+](C)C
InChI: InChI=1S/C16H26N2/c1-13-12-18(5)14(2)11-16(13,17(3)4)15-9-7-6-8-10-15/h6-10,13-14H,11-12H2,1-5H3/p+2/t13-,14+,16-/m1/s1
SMILES: CC(C)C1=CC=C(C=C1)N2[C@@H]3CS(=O)(=O)C[C@@H]3N=C2SCCOC
InChI: InChI=1S/C17H24N2O3S2/c1-12(2)13-4-6-14(7-5-13)19-16-11-24(20,21)10-15(16)18-17(19)23-9-8-22-3/h4-7,12,15-16H,8-11H2,1-3H3/t15-,16+/m0/s1
SMILES: COC1=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(=CC=C6)Cl)C7=CC=CC=C7)C(=O)N(C4=O)C8=CC=C(C=C8)C=C)Br
InChI: InChI=1S/C41H32BrClN2O6/c1-3-22-12-14-26(15-13-22)44-37(47)29-17-16-28-30(34(29)39(44)49)21-32-38(48)45(27-11-7-10-25(43)20-27)40(50)41(32,23-8-5-4-6-9-23)35(28)31-18-24(42)19-33(51-2)36(31)46/h3-16,18-20,29-30,32,34-35,46H,1,17,21H2,2H3/t29-,30+,32-,34-,35+,41+/m0/s1
SMILES: CN(C)[C@@H](CNC(=O)CN1C(=O)[C@@H]2CCCC[C@@H]2C1=O)C3=CC=CO3
InChI: InChI=1S/C18H25N3O4/c1-20(2)14(15-8-5-9-25-15)10-19-16(22)11-21-17(23)12-6-3-4-7-13(12)18(21)24/h5,8-9,12-14H,3-4,6-7,10-11H2,1-2H3,(H,19,22)/t12-,13+,14-/m0/s1
SMILES: CC1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C)C)C)OC1
InChI: InChI=1S/C39H62O13/c1-18-7-12-39(48-16-18)19(2)28-25(52-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)49-36-34(46)32(44)30(42)27(51-36)17-47-35-33(45)31(43)29(41)26(15-40)50-35/h5,18-19,21-36,40-46H,6-17H2,1-4H3/t18?,19?,21-,22?,23?,24?,25?,26+,27+,28?,29+,30+,31-,32-,33+,34+,35+,36+,37-,38-,39?/m0/s1
SMILES: CC(C)(C1=NC=C(O1)C2=CC=C(C=C2)Cl)N3CCN([C@@H](C3)C(=O)NCC(F)(F)F)C[C@H](C[C@@H](CC4=NN=CO4)C(=O)N[C@@H]5[C@@H](COC6=CC=CC=C56)O)O
InChI: InChI=1S/C36H41ClF3N7O7/c1-35(2,34-41-15-29(54-34)21-7-9-23(37)10-8-21)47-12-11-46(26(17-47)33(51)42-19-36(38,39)40)16-24(48)13-22(14-30-45-43-20-53-30)32(50)44-31-25-5-3-4-6-28(25)52-18-27(31)49/h3-10,15,20,22,24,26-27,31,48-49H,11-14,16-19H2,1-2H3,(H,42,51)(H,44,50)/t22-,24-,26-,27+,31-/m0/s1
SMILES: C1=CC=C(C=C1)CCNC(=O)C2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)NCC(C5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C33H34N6O5/c40-19-25-27(41)28(42)33(44-25)39-20-36-26-29(35-18-24(22-12-6-2-7-13-22)23-14-8-3-9-15-23)37-30(38-31(26)39)32(43)34-17-16-21-10-4-1-5-11-21/h1-15,20,24-25,27-28,33,40-42H,16-19H2,(H,34,43)(H,35,37,38)/t25-,27-,28-,33-/m1/s1
SMILES: CC1(O[C@H]2CN([C@@H]([C@H]2O1)C(=O)N3C[C@@H](C[C@H]3C(=O)OCC=C)OC(C)(C)C)C(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46)C
InChI: InChI=1S/C35H42N2O8/c1-7-16-41-32(39)27-17-21(43-34(2,3)4)18-36(27)31(38)29-30-28(44-35(5,6)45-30)19-37(29)33(40)42-20-26-24-14-10-8-12-22(24)23-13-9-11-15-25(23)26/h7-15,21,26-30H,1,16-20H2,2-6H3/t21-,27+,28+,29+,30+/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)CSC2=NC=NC3=C2C=C(S3)C4=CC=CC=C4
InChI: InChI=1S/C21H23N3OS2/c1-14-7-5-6-10-17(14)24-19(25)12-26-20-16-11-18(15-8-3-2-4-9-15)27-21(16)23-13-22-20/h2-4,8-9,11,13-14,17H,5-7,10,12H2,1H3,(H,24,25)/t14-,17+/m1/s1
SMILES: CCCCCCCCCCCCCCCCOC[C@H](CC[C@H]1C[C@H]([C@@H]([C@H](O1)COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OC
InChI: InChI=1S/C48H72O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-25-34-50-39-45(49-2)33-32-44-35-46(52-37-42-28-21-17-22-29-42)48(53-38-43-30-23-18-24-31-43)47(54-44)40-51-36-41-26-19-16-20-27-41/h16-24,26-31,44-48H,3-15,25,32-40H2,1-2H3/t44-,45-,46+,47+,48-/m0/s1
SMILES: CC(C)C1=CC=C(C=C1)[C@@H]2[C@@H](C(=O)C[C@@]([C@@H]2C(=O)OC(C)C)(C)O)C(=O)OC(C)C
InChI: InChI=1S/C24H34O6/c1-13(2)16-8-10-17(11-9-16)19-20(22(26)29-14(3)4)18(25)12-24(7,28)21(19)23(27)30-15(5)6/h8-11,13-15,19-21,28H,12H2,1-7H3/t19-,20-,21+,24-/m1/s1
SMILES: C[C@H]1[C@H](O[C@]2(C(=O)N1C)C3(CCCCC3)COCO2)C4=CC=CC=C4
InChI: InChI=1S/C20H27NO4/c1-15-17(16-9-5-3-6-10-16)25-20(18(22)21(15)2)19(13-23-14-24-20)11-7-4-8-12-19/h3,5-6,9-10,15,17H,4,7-8,11-14H2,1-2H3/t15-,17-,20+/m0/s1
SMILES: CC1([C@H]([C@@H](C2=C(O1)C=CS2)NCC3=CC=CC=C3C(=O)OC)O)C
InChI: InChI=1S/C18H21NO4S/c1-18(2)16(20)14(15-13(23-18)8-9-24-15)19-10-11-6-4-5-7-12(11)17(21)22-3/h4-9,14,16,19-20H,10H2,1-3H3/t14-,16+/m1/s1
SMILES: CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OC[C@H]([C@@H]3[C@H]([C@H](C(=O)O3)O)OCC4=CC=CC=C4)N=[N+]=[N-]
InChI: InChI=1S/C29H33N3O5Si/c1-29(2,3)38(22-15-9-5-10-16-22,23-17-11-6-12-18-23)36-20-24(31-32-30)26-27(25(33)28(34)37-26)35-19-21-13-7-4-8-14-21/h4-18,24-27,33H,19-20H2,1-3H3/t24-,25-,26-,27+/m1/s1
SMILES: CC1=C(C[C@H]2[C@@H](C1)C(=O)C=C(C2=O)C3=CC=C(C=C3)C(C)C)C
InChI: InChI=1S/C21H24O2/c1-12(2)15-5-7-16(8-6-15)17-11-20(22)18-9-13(3)14(4)10-19(18)21(17)23/h5-8,11-12,18-19H,9-10H2,1-4H3/t18-,19+/m1/s1
SMILES: C[C@@H]1CC2=C([C@H](CC(=O)N2)C3=CC=C(C=C3)Cl)C(=O)[C@H]1C(=O)OC
InChI: InChI=1S/C18H18ClNO4/c1-9-7-13-16(17(22)15(9)18(23)24-2)12(8-14(21)20-13)10-3-5-11(19)6-4-10/h3-6,9,12,15H,7-8H2,1-2H3,(H,20,21)/t9-,12-,15+/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)COC(=O)C2=CC=C(C=C2)C(C)C
InChI: InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)19(22)23-12-18(21)20-17-7-5-4-6-14(17)3/h8-11,13-14,17H,4-7,12H2,1-3H3,(H,20,21)/t14-,17+/m1/s1
SMILES: CC[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](/C=C/C[C@@H](/C=C(/[C@H]([C@H](/C=C/C3=O)O)O)\C)C)C=C1C)[C@H](C)C4=CNC5=CC=CC=C54
InChI: InChI=1S/C34H42N2O4/c1-6-24-20(3)17-23-11-9-10-19(2)16-21(4)32(39)28(37)14-15-29(38)34(23)30(24)31(36-33(34)40)22(5)26-18-35-27-13-8-7-12-25(26)27/h7-9,11-19,22-24,28,30-32,35,37,39H,6,10H2,1-5H3,(H,36,40)/b11-9+,15-14+,21-16+/t19-,22+,23-,24+,28-,30-,31-,32+,34+/m0/s1
SMILES: CCOC1=C(C=CC(=C1)C(C)(C)CO)C2=N[C@H]([C@H](N2C(=O)N3CCN(CC3)CCCS(=O)(=O)C)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl.Cl
InChI: InChI=1S/C36H44Cl2N4O5S.ClH/c1-5-47-31-23-27(36(2,3)24-43)11-16-30(31)34-39-32(25-7-12-28(37)13-8-25)33(26-9-14-29(38)15-10-26)42(34)35(44)41-20-18-40(19-21-41)17-6-22-48(4,45)46;/h7-16,23,32-33,43H,5-6,17-22,24H2,1-4H3;1H/t32-,33+;/m0./s1
SMILES: CN1[C@@H]2CC[C@H]1[C@H]([C@@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC
InChI: InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15-/m1/s1
SMILES: C1CN(CCN1CCCCN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)C4=NSC5=CC=CC=C54
InChI: InChI=1S/C23H28N4O2S/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21/h1-4,9-10,17-18H,5-8,11-16H2/t17-,18+
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@](O[C@H]1[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)(C(=O)OC)OC)OC(=O)C2=CC=CC=C2)OC(=O)C
InChI: InChI=1S/C28H35NO15/c1-14(30)29-21-23(22(41-17(4)33)20(40-16(3)32)13-39-15(2)31)44-28(38-7,27(36)37-6)25(24(21)42-18(5)34)43-26(35)19-11-9-8-10-12-19/h8-12,20-25H,13H2,1-7H3,(H,29,30)/t20-,21+,22-,23-,24-,25+,28+/m1/s1
SMILES: C[C@H]1C=CC[C@H]2[C@@]1(C(=O)[C@@]3(C2)C(=C)COC3=O)C
InChI: InChI=1S/C15H18O3/c1-9-5-4-6-11-7-15(12(16)14(9,11)3)10(2)8-18-13(15)17/h4-5,9,11H,2,6-8H2,1,3H3/t9-,11+,14+,15+/m0/s1
SMILES: C[C@@H]1[C@@H](N[C@@H](CC1=NO)C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C18H20N2O/c1-13-16(20-21)12-17(14-8-4-2-5-9-14)19-18(13)15-10-6-3-7-11-15/h2-11,13,17-19,21H,12H2,1H3/t13-,17-,18+/m0/s1
SMILES: CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CN)C)C(=O)O
InChI: InChI=1S/C32H51NO4/c1-19(2)20-10-15-32(27(35)36)17-16-30(6)21(26(20)32)8-9-23-29(5)13-12-24(37-25(34)18-33)28(3,4)22(29)11-14-31(23,30)7/h20-24,26H,1,8-18,33H2,2-7H3,(H,35,36)/t20-,21?,22?,23?,24-,26?,29-,30+,31+,32-/m0/s1
SMILES: CC[C@@H]1CN(CC[C@@H]1CC(=O)OCC)CCCOC(C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C27H37NO3/c1-3-22-21-28(18-16-25(22)20-26(29)30-4-2)17-11-19-31-27(23-12-7-5-8-13-23)24-14-9-6-10-15-24/h5-10,12-15,22,25,27H,3-4,11,16-21H2,1-2H3/t22-,25-/m1/s1
SMILES: CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@]([NH2+][C@@H]2C3=CC=CC=C3F)(C)C(=O)OC
InChI: InChI=1S/C17H19FN2O4/c1-4-20-14(21)11-12(15(20)22)17(2,16(23)24-3)19-13(11)9-7-5-6-8-10(9)18/h5-8,11-13,19H,4H2,1-3H3/p+1/t11-,12+,13-,17-/m1/s1
SMILES: CC1=CC(=CC(=C1OC)CC=C(C)CC(=O)C[C@]2(CCC[C@@]2(C)C(=O)CCC(C)(C)O)C)OC.CC1=CC(=CC(=C1OC)CC=C(C)CC(=O)C[C@]2(CCC[C@@]2(C)C(=O)CCC(C)(C)O)C)OC
InChI: InChI=1S/2C29H44O5/c2*1-20(10-11-22-18-24(33-7)17-21(2)26(22)34-8)16-23(30)19-28(5)13-9-14-29(28,6)25(31)12-15-27(3,4)32/h2*10,17-18,32H,9,11-16,19H2,1-8H3/t2*28-,29+/m11/s1
SMILES: C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OCCN)C
InChI: InChI=1S/C17H29NO5/c1-10-4-5-13-11(2)14(19-9-8-18)20-15-17(13)12(10)6-7-16(3,21-15)22-23-17/h10-15H,4-9,18H2,1-3H3/t10-,11-,12+,13+,14+,15-,16-,17-/m1/s1
SMILES: C1=CC=C(C(=C1)N2C(=O)[C@H]3[C@H]4C=C(C=CN4[C@H]([C@@H]3C2=O)C(=O)C5=CC(=CC=C5)[N+](=O)[O-])C#N)Cl
InChI: InChI=1S/C24H15ClN4O5/c25-16-6-1-2-7-17(16)28-23(31)19-18-10-13(12-26)8-9-27(18)21(20(19)24(28)32)22(30)14-4-3-5-15(11-14)29(33)34/h1-11,18-21H/t18-,19+,20-,21-/m1/s1
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)(C(=O)OC)OC)OC(=O)C
InChI: InChI=1S/C21H31NO13/c1-10(23)22-17-15(32-12(3)25)8-21(30-7,20(28)29-6)35-19(17)18(34-14(5)27)16(33-13(4)26)9-31-11(2)24/h15-19H,8-9H2,1-7H3,(H,22,23)/t15-,16+,17+,18+,19+,21+/m0/s1
SMILES: CC(=O)O[C@H]1[C@H]([C@H](O[C@@H]([C@H]1OC(=O)C)OC(=O)C)[C@@H](C(=O)OC)NC(=O)OC(C)(C)C)OC(=O)C
InChI: InChI=1S/C21H31NO13/c1-9(23)30-15-14(13(18(27)29-8)22-20(28)35-21(5,6)7)34-19(33-12(4)26)17(32-11(3)25)16(15)31-10(2)24/h13-17,19H,1-8H3,(H,22,28)/t13-,14+,15-,16-,17-,19-/m0/s1
SMILES: C[C@H]1CCC[C@@H]([C@@H]1C)N[C@@H](C)C(=O)NC2=CC(=C(C=C2)F)[N+](=O)[O-]
InChI: InChI=1S/C17H24FN3O3/c1-10-5-4-6-15(11(10)2)19-12(3)17(22)20-13-7-8-14(18)16(9-13)21(23)24/h7-12,15,19H,4-6H2,1-3H3,(H,20,22)/t10-,11+,12-,15-/m0/s1
SMILES: C[C@H]1CCC/C(=C\C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)C2=CC3=C(C=C2)SC(=N3)C)/Cl
InChI: InChI=1S/C27H36ClNO5S/c1-15-7-6-8-19(28)10-11-21(18-9-12-22-20(13-18)29-17(3)35-22)34-24(31)14-23(30)27(4,5)26(33)16(2)25(15)32/h9-10,12-13,15-16,21,23,25,30,32H,6-8,11,14H2,1-5H3/b19-10+/t15-,16+,21-,23-,25-/m0/s1
SMILES: CC(C)CCC[C@@H](COS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H]([C@H]4O)OS(=O)(=O)[O-])C)O)C.[Na+].[Na+]
InChI: InChI=1S/C27H48O10S2.2Na/c1-16(2)6-5-7-17(15-36-38(30,31)32)19-10-11-20-18-8-9-21-25(29)23(37-39(33,34)35)12-13-26(21,3)24(18)22(28)14-27(19,20)4;;/h16-25,28-29H,5-15H2,1-4H3,(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2/t17-,18-,19+,20-,21+,22-,23+,24+,25-,26-,27+;;/m0../s1
SMILES: CCC(=O)OC1[C@@H]2[C@H]([C@@]34CO[C@@]([C@@H]3[C@@H]5[C@@H](C[C@]5(C)OC(=O)C)C(C4=O)OC(=O)C(C)C)(C(C2(CC1C)OC(=O)C)OC(=O)C)C)OC(=O)C
InChI: InChI=1S/C35H48O14/c1-11-22(40)46-25-16(4)12-35(49-20(8)39)24(25)29(44-17(5)36)34-14-43-33(10,31(35)45-18(6)37)27(34)23-21(13-32(23,9)48-19(7)38)26(28(34)41)47-30(42)15(2)3/h15-16,21,23-27,29,31H,11-14H2,1-10H3/t16?,21-,23+,24-,25?,26?,27+,29-,31?,32+,33+,34+,35?/m1/s1