EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C1[C@H]([C@H](N(O1)C2=CC=CC=C2)C3=CC=CC=C3)COC(=O)C4=CC=C(C=C4)Br
InChI: InChI=1S/C23H20BrNO3/c24-20-13-11-18(12-14-20)23(26)27-15-19-16-28-25(21-9-5-2-6-10-21)22(19)17-7-3-1-4-8-17/h1-14,19,22H,15-16H2/t19-,22-/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)COC2=C(C=C(C=C2)C#N)Cl
InChI: InChI=1S/C17H21ClN2O2/c1-11-4-3-5-15(12(11)2)20-17(21)10-22-16-7-6-13(9-19)8-14(16)18/h6-8,11-12,15H,3-5,10H2,1-2H3,(H,20,21)/t11-,12+,15+/m0/s1
SMILES: C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4CNOC)O)C)O
InChI: InChI=1S/C21H37NO3/c1-19-9-7-16(23)12-14(19)4-5-18-17(19)8-10-20(2)15(13-22-25-3)6-11-21(18,20)24/h14-18,22-24H,4-13H2,1-3H3/t14-,15-,16+,17+,18-,19+,20-,21+/m1/s1
SMILES: C1=CC=C2C(=C1)C3([C@@H]4[C@H](C2(C5=CC=CC=C53)Br)C(=O)N(C4=O)C6=CC=C(C=C6)O)Br
InChI: InChI=1S/C24H15Br2NO3/c25-23-15-5-1-2-6-16(15)24(26,18-8-4-3-7-17(18)23)20-19(23)21(29)27(22(20)30)13-9-11-14(28)12-10-13/h1-12,19-20,28H/t19-,20+,23?,24?
SMILES: C1[C@@H]([C@H]1C2(C(=O)NC(=O)N2)CCC3=C(C(=CC=C3)F)F)C(=O)O
InChI: InChI=1S/C15H14F2N2O4/c16-10-3-1-2-7(11(10)17)4-5-15(9-6-8(9)12(20)21)13(22)18-14(23)19-15/h1-3,8-9H,4-6H2,(H,20,21)(H2,18,19,22,23)/t8-,9-,15?/m0/s1
SMILES: CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2CO)OC)N4)N
InChI: InChI=1S/C14H17N3O4/c1-5-9(15)12(20)8-6(4-18)14(21-2)13-7(16-13)3-17(14)10(8)11(5)19/h6-7,13,16,18H,3-4,15H2,1-2H3/t6-,7+,13+,14-/m1/s1
SMILES: C[C@H]1CCCC[C@]12C(=O)N(C(=O)N2)CC(=O)N[C@@H](CC(C)C)C(=O)OC
InChI: InChI=1S/C18H29N3O5/c1-11(2)9-13(15(23)26-4)19-14(22)10-21-16(24)18(20-17(21)25)8-6-5-7-12(18)3/h11-13H,5-10H2,1-4H3,(H,19,22)(H,20,25)/t12-,13-,18+/m0/s1
SMILES: C/C=C(\C=C(/C)\C=C\CC/C=C(\C)/C(=O)[C@]1([C@@H](O1)[C@H](C)O)C#N)/C(=O)OC
InChI: InChI=1S/C21H27NO5/c1-6-17(20(25)26-5)12-14(2)10-8-7-9-11-15(3)18(24)21(13-22)19(27-21)16(4)23/h6,8,10-12,16,19,23H,7,9H2,1-5H3/b10-8+,14-12+,15-11+,17-6+/t16-,19-,21-/m0/s1
SMILES: C[C@@H]1C[C@@H](C=C([C@]1(C)CCC(C)C2CCC(=CC2=O)C)C(=O)OC)OCOC
InChI: InChI=1S/C23H36O5/c1-15-7-8-19(21(24)11-15)16(2)9-10-23(4)17(3)12-18(28-14-26-5)13-20(23)22(25)27-6/h11,13,16-19H,7-10,12,14H2,1-6H3/t16?,17-,18+,19?,23-/m1/s1
SMILES: C1C=C2[C@@H](CO1)[C@@H](C(C(=N)[C@H]2C#N)(C#N)C#N)C3=CN=CC=C3
InChI: InChI=1S/C17H13N5O/c18-6-13-12-3-5-23-8-14(12)15(11-2-1-4-22-7-11)17(9-19,10-20)16(13)21/h1-4,7,13-15,21H,5,8H2/t13-,14+,15-/m0/s1
SMILES: C[C@@H]1[C@@H]([C@](N(C1=O)CC2=CC=C(C=C2)OC)([C@H](C(C)C)O)C(=O)OC)O
InChI: InChI=1S/C19H27NO6/c1-11(2)15(21)19(18(24)26-5)16(22)12(3)17(23)20(19)10-13-6-8-14(25-4)9-7-13/h6-9,11-12,15-16,21-22H,10H2,1-5H3/t12-,15+,16+,19-/m1/s1
SMILES: C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@H]([C@@H](O2)SC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C32H32O4S/c1-5-13-25(14-6-1)21-33-24-29-30(34-22-26-15-7-2-8-16-26)31(35-23-27-17-9-3-10-18-27)32(36-29)37-28-19-11-4-12-20-28/h1-20,29-32H,21-24H2/t29-,30-,31-,32+/m1/s1
SMILES: CC(=O)OCC(=O)[C@]1(CC[C@H]2[C@@]1(CC[C@@H]3[C@H]2CC[C@@]4([C@@]3(CCCC4)C)C)C)O
InChI: InChI=1S/C24H38O4/c1-16(25)28-15-20(26)24(27)14-9-19-17-7-12-21(2)10-5-6-11-22(21,3)18(17)8-13-23(19,24)4/h17-19,27H,5-15H2,1-4H3/t17-,18-,19-,21-,22-,23+,24+/m1/s1
SMILES: CCCC[C@H]1C[C@@H]1C(=O)NC2=CC=C(C=C2)N=NC3=CC=CC=C3
InChI: InChI=1S/C20H23N3O/c1-2-3-7-15-14-19(15)20(24)21-16-10-12-18(13-11-16)23-22-17-8-5-4-6-9-17/h4-6,8-13,15,19H,2-3,7,14H2,1H3,(H,21,24)/t15-,19-/m0/s1
SMILES: CC[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](C3=CC=NC4=CC=CC=C34)O
InChI: InChI=1S/C19H24N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h3-7,9,13-14,18-19,22H,2,8,10-12H2,1H3/t13-,14+,18+,19+/m1/s1
SMILES: C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@]([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)O
InChI: InChI=1S/C31H42O16/c1-10(2)5-16(33)47-22-24-30-9-43-31(24,28(41)42)25(39)21(38)23(30)29(4)7-13(17(34)11(3)12(29)6-15(30)46-26(22)40)44-27-20(37)19(36)18(35)14(8-32)45-27/h7,10-12,14-15,18-25,27,32,35-39H,5-6,8-9H2,1-4H3,(H,41,42)/t11-,12-,14+,15+,18+,19-,20+,21+,22+,23+,24+,25-,27+,29-,30+,31+/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)CCCC(=O)O)CSC5=CC=C(C=C5)NC(=O)C
InChI: InChI=1S/C39H42N2O7S/c1-25-35(24-49-34-18-16-33(17-19-34)41-26(2)43)47-39(48-38(25)29-14-12-27(23-42)13-15-29)32-9-4-8-31(21-32)30-7-3-6-28(20-30)22-40-36(44)10-5-11-37(45)46/h3-4,6-9,12-21,25,35,38-39,42H,5,10-11,22-24H2,1-2H3,(H,40,44)(H,41,43)(H,45,46)/t25-,35+,38+,39+/m0/s1
SMILES: CCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@H]2[C@](CCCC2(C)C)(C3=C1C(=C(C(=O)C3=O)C(C)C)O)C)O
InChI: InChI=1S/C34H54O6/c1-7-8-9-10-11-12-13-14-15-16-17-19-23(35)40-31-25-26(29(38)28(37)24(22(2)3)27(25)36)34(6)21-18-20-33(4,5)32(34)30(31)39/h22,30-32,36,39H,7-21H2,1-6H3/t30-,31+,32+,34-/m1/s1
SMILES: C1CC[C@H]2[C@H](C1)N=CC3C(=N2)C[C@H](CC3=O)C4=CC=CO4
InChI: InChI=1S/C17H20N2O2/c20-16-9-11(17-6-3-7-21-17)8-15-12(16)10-18-13-4-1-2-5-14(13)19-15/h3,6-7,10-14H,1-2,4-5,8-9H2/t11-,12?,13+,14+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C[C@H]([C@@H]2C=C)OCC3=CC=CC=C3
InChI: InChI=1S/C19H21NO3S/c1-3-18-19(23-14-16-7-5-4-6-8-16)13-20(18)24(21,22)17-11-9-15(2)10-12-17/h3-12,18-19H,1,13-14H2,2H3/t18-,19+/m0/s1
SMILES: CSCC[C@@H]1[C@@H]2[C@H](C(=O)N(C2=O)C3CCCC3)[C@@]4(N1)C5=C(C=CC(=C5)Cl)NC4=O
InChI: InChI=1S/C21H24ClN3O3S/c1-29-9-8-15-16-17(19(27)25(18(16)26)12-4-2-3-5-12)21(24-15)13-10-11(22)6-7-14(13)23-20(21)28/h6-7,10,12,15-17,24H,2-5,8-9H2,1H3,(H,23,28)/t15-,16-,17-,21+/m1/s1
SMILES: C[C@H](CCC(=O)OC)[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)OC(=O)C)C
InChI: InChI=1S/C27H42O6/c1-15(6-9-24(31)32-5)19-7-8-20-25-21(14-23(30)27(19,20)4)26(3)11-10-18(29)12-17(26)13-22(25)33-16(2)28/h15,17-22,25,29H,6-14H2,1-5H3/t15-,17+,18-,19-,20+,21+,22-,25+,26+,27-/m1/s1
SMILES: C[C@@H]1C=C([C@@H]2[C@@H](OC(=O)[C@@H]2[C@H]1C(=O)NC3=CC=CC=C3)CC4=CC=CC=C4)S(=O)(=O)C5=CC=C(C=C5)C
InChI: InChI=1S/C30H29NO5S/c1-19-13-15-23(16-14-19)37(34,35)25-17-20(2)26(29(32)31-22-11-7-4-8-12-22)28-27(25)24(36-30(28)33)18-21-9-5-3-6-10-21/h3-17,20,24,26-28H,18H2,1-2H3,(H,31,32)/t20-,24+,26+,27+,28-/m1/s1
SMILES: CCCC[Sn](CCCC)(CCCC)/C=C/[C@@H](CC(=O)NC1=C(C(=C2C(=C1)NC(=O)CS2)CC/C=C(/C)\[C@H]3[C@H]([C@@H](OC(O3)(C)C)CCO)C)O)OC
InChI: InChI=1S/C28H39N2O7S.3C4H9.Sn/c1-7-18(35-6)13-23(32)29-20-14-21-27(38-15-24(33)30-21)19(25(20)34)10-8-9-16(2)26-17(3)22(11-12-31)36-28(4,5)37-26;3*1-3-4-2;/h1,7,9,14,17-18,22,26,31,34H,8,10-13,15H2,2-6H3,(H,29,32)(H,30,33);3*1,3-4H2,2H3;/b7-1?,16-9-;;;;/t17-,18-,22-,26-;;;;/m0..../s1
SMILES: CC(C)(C)OC(=O)[C@H]1C[C@H]2[C@@H](C[C@@H](ON2O1)O[C@H]3CCCC[C@@H]3C4=CC=CC=C4)OC(=O)C5=CC=CC=C5
InChI: InChI=1S/C30H37NO7/c1-30(2,3)36-29(33)26-18-23-25(35-28(32)21-14-8-5-9-15-21)19-27(38-31(23)37-26)34-24-17-11-10-16-22(24)20-12-6-4-7-13-20/h4-9,12-15,22-27H,10-11,16-19H2,1-3H3/t22-,23+,24+,25-,26-,27-/m1/s1
SMILES: COC1=CC=C(C=C1)N2[C@@H]([C@@]34C=C[C@@H](O3)[C@@H]([C@H]4C2=O)C(=O)O)CC=C
InChI: InChI=1S/C19H19NO5/c1-3-4-14-19-10-9-13(25-19)15(18(22)23)16(19)17(21)20(14)11-5-7-12(24-2)8-6-11/h3,5-10,13-16H,1,4H2,2H3,(H,22,23)/t13-,14-,15+,16+,19-/m1/s1
SMILES: CCO[C@@H]1C[C@H]2C(=CC[C@H]3[C@]2([C@H](O1)C[C@@H]4[C@@]3(CC=C[C@H]4C)C)COS(=O)(=O)C)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C28H48O6SSi/c1-10-31-25-17-21-22(34-36(8,9)26(3,4)5)13-14-23-27(6)15-11-12-19(2)20(27)16-24(33-25)28(21,23)18-32-35(7,29)30/h11-13,19-21,23-25H,10,14-18H2,1-9H3/t19-,20+,21+,23-,24-,25+,27+,28+/m1/s1
SMILES: C[C@@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)NC3=CC=C(C=C3)OCC4=CC=CC=C4
InChI: InChI=1S/C24H27N3O4/c1-17-7-5-6-14-24(17)22(29)27(23(30)26-24)15-21(28)25-19-10-12-20(13-11-19)31-16-18-8-3-2-4-9-18/h2-4,8-13,17H,5-7,14-16H2,1H3,(H,25,28)(H,26,30)/t17-,24+/m1/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)OCCO)C(=O)N(C4=O)C6=CC=C(C=C6)Cl
InChI: InChI=1S/C31H26ClNO6/c1-16-14-25(35)28-24(29(16)36)15-23-21(26(28)17-2-8-20(9-3-17)39-13-12-34)10-11-22-27(23)31(38)33(30(22)37)19-6-4-18(32)5-7-19/h2-10,14,22-23,26-27,34H,11-13,15H2,1H3/t22-,23+,26-,27-/m0/s1
SMILES: CC(=O)OC1=CC2=C(C=C1)C3(CCCC3)[C@@H]4CCC[C@@]4(O2)C5=C(C=C(C=C5)OC(=O)C)OC(=O)C
InChI: InChI=1S/C28H30O7/c1-17(29)32-20-9-11-23(24(15-20)34-19(3)31)28-14-6-7-26(28)27(12-4-5-13-27)22-10-8-21(33-18(2)30)16-25(22)35-28/h8-11,15-16,26H,4-7,12-14H2,1-3H3/t26-,28+/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)[C@H](C)OC(=O)C2=CC=CC(=C2)C
InChI: InChI=1S/C18H25NO3/c1-12-7-6-9-15(11-12)18(21)22-14(3)17(20)19-16-10-5-4-8-13(16)2/h6-7,9,11,13-14,16H,4-5,8,10H2,1-3H3,(H,19,20)/t13-,14-,16+/m0/s1
SMILES: CC(=NO)[C@H]1C[C@@]23C=C[C@@]1([C@H]4[C@@]25CCN([C@H]3CC6=C5C(=C(C=C6)OC)O4)C)OC
InChI: InChI=1S/C23H28N2O4/c1-13(24-26)15-12-21-7-8-23(15,28-4)20-22(21)9-10-25(2)17(21)11-14-5-6-16(27-3)19(29-20)18(14)22/h5-8,15,17,20,26H,9-12H2,1-4H3/t15-,17+,20-,21-,22+,23-/m1/s1
SMILES: C[C@@]1([C@H]2[C@@H]([C@@H](N1)C3=CC=CC=C3OC)C(=O)N(C2=O)C4=CC=CC=C4)C(=O)OC
InChI: InChI=1S/C22H22N2O5/c1-22(21(27)29-3)17-16(18(23-22)14-11-7-8-12-15(14)28-2)19(25)24(20(17)26)13-9-5-4-6-10-13/h4-12,16-18,23H,1-3H3/t16-,17-,18-,22+/m0/s1
SMILES: CC(C)COC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)C3(C4=CC=CC=C4C2(C5=CC=CC=C53)Br)Br
InChI: InChI=1S/C24H21Br2NO4/c1-13(2)12-31-18(28)11-27-21(29)19-20(22(27)30)24(26)15-8-4-3-7-14(15)23(19,25)16-9-5-6-10-17(16)24/h3-10,13,19-20H,11-12H2,1-2H3/t19-,20-,23?,24?/m0/s1
SMILES: C[C@@]12CC[C@]3(CCC(C[C@H]3C1=CC[C@H]4C2CC[C@@H]5[C@@]4(C[C@H]6[C@@H](C5(C)C)O6)C)(C)C)CO
InChI: InChI=1S/C29H46O2/c1-25(2)11-13-29(17-30)14-12-27(5)18-9-10-23-26(3,4)24-22(31-24)16-28(23,6)19(18)7-8-20(27)21(29)15-25/h8,18-19,21-24,30H,7,9-17H2,1-6H3/t18?,19-,21-,22-,23-,24-,27-,28+,29+/m0/s1
SMILES: CC(C)(C)OC(=O)NC[C@@H]1CN(C[C@@H]1O)C(=O)OC(C)(C)C
InChI: InChI=1S/C15H28N2O5/c1-14(2,3)21-12(19)16-7-10-8-17(9-11(10)18)13(20)22-15(4,5)6/h10-11,18H,7-9H2,1-6H3,(H,16,19)/t10-,11+/m1/s1
SMILES: C1C(CC2=CC=CC=C21)NC3=C4C(=NC=N3)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)NC(=O)C6=CC(=CC(=C6)Cl)Cl
InChI: InChI=1S/C26H24Cl2N6O4/c27-16-5-15(6-17(28)9-16)25(37)33-20-22(36)19(10-35)38-26(20)34-12-31-21-23(29-11-30-24(21)34)32-18-7-13-3-1-2-4-14(13)8-18/h1-6,9,11-12,18-20,22,26,35-36H,7-8,10H2,(H,33,37)(H,29,30,32)/t19-,20-,22-,26-/m1/s1
SMILES: CC1=CC=CC=C1O[C@@H]2CN(C[C@H]2O)C(=O)OCC3=CC=CC=C3
InChI: InChI=1S/C19H21NO4/c1-14-7-5-6-10-17(14)24-18-12-20(11-16(18)21)19(22)23-13-15-8-3-2-4-9-15/h2-10,16,18,21H,11-13H2,1H3/t16-,18-/m1/s1
SMILES: C[C@H]1[C@@H](C(=O)NC1=O)C(=O)[C@@H](C(C)C)NC(=O)C[C@H](C2=CC=CC=C2)NC(=O)/C=C/C3=CC=C(C=C3)OC
InChI: InChI=1S/C29H33N3O6/c1-17(2)26(27(35)25-18(3)28(36)32-29(25)37)31-24(34)16-22(20-8-6-5-7-9-20)30-23(33)15-12-19-10-13-21(38-4)14-11-19/h5-15,17-18,22,25-26H,16H2,1-4H3,(H,30,33)(H,31,34)(H,32,36,37)/b15-12+/t18-,22+,25+,26+/m0/s1
SMILES: C[C@]1\2CC[C@H]3[C@@H]([C@H]1CC/C2=N/NC(=O)C4=CC=NC=C4)CC[C@@H]5[C@@]3(CC=CC5)C
InChI: InChI=1S/C25H33N3O/c1-24-13-4-3-5-18(24)6-7-19-20-8-9-22(25(20,2)14-10-21(19)24)27-28-23(29)17-11-15-26-16-12-17/h3-4,11-12,15-16,18-21H,5-10,13-14H2,1-2H3,(H,28,29)/b27-22-/t18-,19-,20-,21+,24+,25+/m1/s1
SMILES: C[C@H]1[C@@H]2CCN(C[C@]2(CC[C@@H]1O)C)C(C)CCCC(C)CCCC(C)C
InChI: InChI=1S/C24H47NO/c1-18(2)9-7-10-19(3)11-8-12-20(4)25-16-14-22-21(5)23(26)13-15-24(22,6)17-25/h18-23,26H,7-17H2,1-6H3/t19?,20?,21-,22-,23-,24+/m0/s1
SMILES: C[C@H]1[C@@H](CN1C2=C(C(=C3C(=C2F)N(C=C(C3=O)C(=O)O)C4CC4)N)F)N
InChI: InChI=1S/C17H18F2N4O3/c1-6-9(20)5-22(6)15-11(18)13(21)10-14(12(15)19)23(7-2-3-7)4-8(16(10)24)17(25)26/h4,6-7,9H,2-3,5,20-21H2,1H3,(H,25,26)/t6-,9+/m0/s1
SMILES: C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57[C@H](C[C@@H](C(C7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O)C)O2)C(C)(C)O
InChI: InChI=1S/C35H56O10/c1-16-12-18-26(30(4,5)41)45-35(44-18)25(16)31(6)10-11-33-15-34(33)19(8-9-20(33)32(31,7)28(35)40)29(2,3)22(13-21(34)37)43-27-24(39)23(38)17(36)14-42-27/h16-28,36-41H,8-15H2,1-7H3/t16-,17+,18-,19?,20+,21+,22+,23+,24-,25-,26+,27+,28-,31-,32-,33+,34-,35+/m1/s1
SMILES: C[C@H]1C[C@@H]2[C@@H]([C@@H](O1)OC(=O)C3=CC=CC=C3)OC(O2)(C)C
InChI: InChI=1S/C16H20O5/c1-10-9-12-13(21-16(2,3)20-12)15(18-10)19-14(17)11-7-5-4-6-8-11/h4-8,10,12-13,15H,9H2,1-3H3/t10-,12+,13-,15-/m0/s1
SMILES: CN1CC[C@H]([C@@H](C1)CSCC(=O)N2CCCCC2)C3=CC=C(C=C3)Cl
InChI: InChI=1S/C20H29ClN2OS/c1-22-12-9-19(16-5-7-18(21)8-6-16)17(13-22)14-25-15-20(24)23-10-3-2-4-11-23/h5-8,17,19H,2-4,9-15H2,1H3/t17-,19-/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)NS(=O)(=O)C4=CC=CC=C4)CN(C)[C@@H](C)C5=CC=CC=C5
InChI: InChI=1S/C34H38N2O5S/c1-24-32(22-36(3)25(2)27-11-6-4-7-12-27)40-34(41-33(24)28-19-17-26(23-37)18-20-28)29-13-10-14-30(21-29)35-42(38,39)31-15-8-5-9-16-31/h4-21,24-25,32-35,37H,22-23H2,1-3H3/t24-,25-,32+,33+,34+/m0/s1
SMILES: CC(C)(C)OC(=O)NC1=NC(=CS1)/C(=N/OC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)/C(=O)N[C@H]5[C@@H]6N(C5=O)C(=C(CS6=O)SCSC7=CN=NS7)C(=O)OC(C8=CC=CC=C8)C9=CC=CC=C9
InChI: InChI=1S/C52H45N7O8S5/c1-51(2,3)66-50(63)56-49-54-38(30-68-49)41(57-67-52(35-23-13-6-14-24-35,36-25-15-7-16-26-36)37-27-17-8-18-28-37)45(60)55-42-46(61)59-43(39(31-72(64)47(42)59)69-32-70-40-29-53-58-71-40)48(62)65-44(33-19-9-4-10-20-33)34-21-11-5-12-22-34/h4-30,42,44,47H,31-32H2,1-3H3,(H,55,60)(H,54,56,63)/b57-41-/t42-,47-,72?/m1/s1
SMILES: CCOC(=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)OC7=CC=C(C=C7)SC)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C49H58N2O8S/c1-5-28-57-49-45(51(48(54)56-6-2)32-35-17-13-16-33-14-7-8-18-39(33)35)31-43(50-55-3)41-29-34(15-9-11-26-52)40(19-10-12-27-53)46(47(41)49)42-30-37(22-25-44(42)59-49)58-36-20-23-38(60-4)24-21-36/h5,7-8,13-14,16-18,20-25,29-30,34,40,45-47,52-53H,1,6,9-12,15,19,26-28,31-32H2,2-4H3/t34-,40+,45-,46+,47+,49+/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)NC(=O)CCC(=O)O)CN4CCC5=CC(=C(C=C5C4)OC)OC
InChI: InChI=1S/C34H40N2O8/c1-21-30(19-36-15-14-25-16-28(41-2)29(42-3)17-26(25)18-36)43-34(44-33(21)23-6-4-22(20-37)5-7-23)24-8-10-27(11-9-24)35-31(38)12-13-32(39)40/h4-11,16-17,21,30,33-34,37H,12-15,18-20H2,1-3H3,(H,35,38)(H,39,40)/t21-,30+,33+,34+/m0/s1
SMILES: C1CC12[C@@H]3C=C[C@H]2[C@H]4[C@@H]3C(=O)N(C4=O)/N=C\C5=CC=C(O5)C6=CC=C(C=C6)[N+](=O)[O-]
InChI: InChI=1S/C22H17N3O5/c26-20-18-15-6-7-16(22(15)9-10-22)19(18)21(27)24(20)23-11-14-5-8-17(30-14)12-1-3-13(4-2-12)25(28)29/h1-8,11,15-16,18-19H,9-10H2/b23-11-/t15-,16+,18-,19+
SMILES: COC1=CC(=C(C=C1)O)[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)N9CCOCC9
InChI: InChI=1S/C43H38ClN3O7/c1-53-30-14-17-36(48)34(23-30)38-31-15-16-32-37(41(51)46(39(32)49)28-12-10-27(11-13-28)45-18-20-54-21-19-45)33(31)24-35-40(50)47(29-9-5-8-26(44)22-29)42(52)43(35,38)25-6-3-2-4-7-25/h2-15,17,22-23,32-33,35,37-38,48H,16,18-21,24H2,1H3/t32-,33+,35-,37-,38+,43+/m0/s1
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC(=O)C)OC(=O)C)OC(=O)OC2=CC=C(C=C2)[N+](=O)[O-])OC(=O)C
InChI: InChI=1S/C21H23NO14/c1-10(23)30-9-16-17(31-11(2)24)18(19(32-12(3)25)20(35-16)33-13(4)26)36-21(27)34-15-7-5-14(6-8-15)22(28)29/h5-8,16-20H,9H2,1-4H3/t16-,17-,18+,19+,20+/m1/s1
SMILES: C1C[C@@H]([P@](C1)C2=CC=CC=C2)[C@H]3CCC[P@@]3C4=CC=CC=C4
InChI: InChI=1S/C20H24P2/c1-3-9-17(10-4-1)21-15-7-13-19(21)20-14-8-16-22(20)18-11-5-2-6-12-18/h1-6,9-12,19-20H,7-8,13-16H2/t19-,20-,21-,22-/m1/s1
SMILES: CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H]2C[C@H](O2)O1)C/C=C\CCCC(=O)O)OO
InChI: InChI=1S/C20H32O6/c1-2-3-6-9-15(26-23)12-13-17-16(18-14-20(24-17)25-18)10-7-4-5-8-11-19(21)22/h4,7,12-13,15-18,20,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/b7-4-,13-12+/t15-,16+,17+,18+,20-/m0/s1
SMILES: C[C@@H]1CC(=C[C@H]([C@@H]1CN(CCC[NH+](C)C)C(=O)C)C)C
InChI: InChI=1S/C17H32N2O/c1-13-10-14(2)17(15(3)11-13)12-19(16(4)20)9-7-8-18(5)6/h10,14-15,17H,7-9,11-12H2,1-6H3/p+1/t14-,15-,17+/m1/s1
SMILES: C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@@]([C@H]2[C@]1([C@H]([C@]3([C@@H]([C@@H]2OC(=O)C)O[C@H]4C3=C([C@@H](C4)C5=COC=C5)C)C)CC(=O)OC)C)(C)C=O)OC(=O)C
InChI: InChI=1S/C36H46O11/c1-10-18(2)33(41)47-27-15-26(44-20(4)38)34(6,17-37)31-30(45-21(5)39)32-36(8,25(35(27,31)7)14-28(40)42-9)29-19(3)23(13-24(29)46-32)22-11-12-43-16-22/h10-12,16-17,23-27,30-32H,13-15H2,1-9H3/b18-10+/t23-,24-,25-,26-,27+,30-,31+,32-,34-,35+,36-/m1/s1
SMILES: CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4C[C@@H]5[C@@H](C4)OCCN5
InChI: InChI=1S/C20H22FN3O4/c1-10-17-12(11-2-3-11)6-13(20(26)27)19(25)24(17)7-14(21)18(10)23-8-15-16(9-23)28-5-4-22-15/h6-7,11,15-16,22H,2-5,8-9H2,1H3,(H,26,27)/t15-,16-/m1/s1
SMILES: CC(=O)N(CCC1=CNC2=CC=CC=C21)[C@@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)CO)O)O)O
InChI: InChI=1S/C18H24N2O6/c1-10(22)20(18-17(25)16(24)15(23)14(9-21)26-18)7-6-11-8-19-13-5-3-2-4-12(11)13/h2-5,8,14-19,21,23-25H,6-7,9H2,1H3/t14-,15+,16+,17-,18-/m0/s1
SMILES: C[C@]12CCC3C([C@@H]1CC[C@]2(C#N)O)CC=C4[C@@]3(CCC5(C4)OCCO5)C
InChI: InChI=1S/C22H31NO3/c1-19-9-10-22(25-11-12-26-22)13-15(19)3-4-16-17(19)5-7-20(2)18(16)6-8-21(20,24)14-23/h3,16-18,24H,4-13H2,1-2H3/t16?,17?,18-,19-,20-,21+/m0/s1
SMILES: C1CCC2=C(CC1)SC(=C2C#N)NC(=O)CN3C(=O)[C@H]4CC=C(C[C@H]4C3=O)Cl
InChI: InChI=1S/C20H20ClN3O3S/c21-11-6-7-13-14(8-11)20(27)24(19(13)26)10-17(25)23-18-15(9-22)12-4-2-1-3-5-16(12)28-18/h6,13-14H,1-5,7-8,10H2,(H,23,25)/t13-,14+/m0/s1
SMILES: C=C1[C@@H]([C@H](NC(=O)N1)C2=CC(=C(C=C2)Cl)[N+](=O)[O-])C(=O)NC3=CC=CC=C3C(F)(F)F
InChI: InChI=1S/C19H14ClF3N4O4/c1-9-15(17(28)25-13-5-3-2-4-11(13)19(21,22)23)16(26-18(29)24-9)10-6-7-12(20)14(8-10)27(30)31/h2-8,15-16H,1H2,(H,25,28)(H2,24,26,29)/t15-,16+/m0/s1
SMILES: COC(=O)[C@]12[C@H]3[C@@H]4[C@@H]5[C@@H]6[C@H]3[C@H]7[C@H]1C8=C9[C@]2([C@H]4[C@@H]1[C@@H]9[C@H]2[C@@]8([C@@H]7[C@@]6([C@]2([C@@H]51)OC)C(=O)OC)Br)OC
InChI: InChI=1S/C26H25BrO6/c1-30-20(28)22-11-5-6-12-7(11)9-15(22)17-16-10-8(13(5)25(16,22)32-3)14(6)26(33-4)19(10)24(17,27)18(9)23(12,26)21(29)31-2/h5-15,18-19H,1-4H3/t5-,6+,7-,8-,9-,10-,11-,12+,13+,14-,15-,18-,19-,22-,23+,24+,25-,26+/m0/s1
SMILES: CC(C)OC(=O)NCCCC(C)(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)N
InChI: InChI=1S/C34H50N4O9S/c1-23(2)46-32(40)36-17-8-16-34(3,4)22-38(48(42,43)26-13-11-25(35)12-14-26)20-29(39)28(19-24-9-6-5-7-10-24)37-33(41)47-30-21-45-31-27(30)15-18-44-31/h5-7,9-14,23,27-31,39H,8,15-22,35H2,1-4H3,(H,36,40)(H,37,41)/t27-,28-,29+,30-,31+/m0/s1
SMILES: CCCNC(=O)O[C@H]1[C@@H]2[C@]([C@H](CCC2(C)C)O)([C@]3(C(=O)C[C@](O[C@@]3([C@H]1OC(=O)C)C)(C)C=C)O)C
InChI: InChI=1S/C26H41NO8/c1-9-13-27-21(31)34-18-19-22(4,5)12-11-16(29)24(19,7)26(32)17(30)14-23(6,10-2)35-25(26,8)20(18)33-15(3)28/h10,16,18-20,29,32H,2,9,11-14H2,1,3-8H3,(H,27,31)/t16-,18-,19-,20-,23-,24-,25+,26-/m0/s1
SMILES: CC/C=C/[C@@H]1CC(C[C@H]1[C@@H](C=C)C(C2=CC=CC=C2)O)(C(=O)OC)C(=O)OC
InChI: InChI=1S/C23H30O5/c1-5-7-11-17-14-23(21(25)27-3,22(26)28-4)15-19(17)18(6-2)20(24)16-12-9-8-10-13-16/h6-13,17-20,24H,2,5,14-15H2,1,3-4H3/b11-7+/t17-,18-,19-,20?/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)OCC2=CC=CC=C2)OC3=CC=C(C=C3)[N+](=O)[O-])OC(=O)C
InChI: InChI=1S/C32H36N2O15/c1-18(35)33-28-26(45-20(3)37)15-32(31(40)44-16-23-9-7-6-8-10-23,48-25-13-11-24(12-14-25)34(41)42)49-30(28)29(47-22(5)39)27(46-21(4)38)17-43-19(2)36/h6-14,26-30H,15-17H2,1-5H3,(H,33,35)/t26-,27+,28+,29+,30+,32+/m0/s1
SMILES: C[C@]12CC[C@](C1(C)C)([C@@H](C2=O)Br)C(=O)NC3=CC=C(C=C3)C(=O)OC
InChI: InChI=1S/C19H22BrNO4/c1-17(2)18(3)9-10-19(17,13(20)14(18)22)16(24)21-12-7-5-11(6-8-12)15(23)25-4/h5-8,13H,9-10H2,1-4H3,(H,21,24)/t13-,18-,19+/m1/s1
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]([C@@H]([C@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C
InChI: InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14+,15-,16+,17+,18+,20+,21-,22-,23-,24-/m1/s1
SMILES: CC1=CC2=C(C=C1)[C@H]3C=CC[C@@H]3[C@@H](N2)C4=CC=C(C=C4)[N+](=O)[O-]
InChI: InChI=1S/C19H18N2O2/c1-12-5-10-16-15-3-2-4-17(15)19(20-18(16)11-12)13-6-8-14(9-7-13)21(22)23/h2-3,5-11,15,17,19-20H,4H2,1H3/t15-,17+,19+/m1/s1
SMILES: C1C[C@H]([C@@H]([C@H](C1)C2=CC=CC=C2)C(=O)C3=CC=CC=C3)CC(=O)C4=CC=CC=C4
InChI: InChI=1S/C27H26O2/c28-25(21-13-6-2-7-14-21)19-23-17-10-18-24(20-11-4-1-5-12-20)26(23)27(29)22-15-8-3-9-16-22/h1-9,11-16,23-24,26H,10,17-19H2/t23-,24+,26-/m0/s1
SMILES: CCOC(=O)[C@@H]\1[C@@H](NC(=O)N/C1=C/S(=O)(=O)C2=CC=C(C=C2)C)C3=CC=CC=C3
InChI: InChI=1S/C21H22N2O5S/c1-3-28-20(24)18-17(13-29(26,27)16-11-9-14(2)10-12-16)22-21(25)23-19(18)15-7-5-4-6-8-15/h4-13,18-19H,3H2,1-2H3,(H2,22,23,25)/b17-13+/t18-,19-/m0/s1
SMILES: C[C@@H]1CCC[C@H]([C@@H]1C)N2C[C@@H](CC2=O)C(=O)OCC(=O)NC3=CC=CC=C3F
InChI: InChI=1S/C21H27FN2O4/c1-13-6-5-9-18(14(13)2)24-11-15(10-20(24)26)21(27)28-12-19(25)23-17-8-4-3-7-16(17)22/h3-4,7-8,13-15,18H,5-6,9-12H2,1-2H3,(H,23,25)/t13-,14-,15-,18-/m1/s1
SMILES: CC(=O)O[C@@H]1[C@@H]([C@]2([C@@H](C[C@@H]3[C@]4([C@@H]2[C@@H]([C@@H]5[C@@H](CO[C@@]5(O4)C)O)OC(=O)C6=CC=CC=C6)O3)C([C@@H]1OC(=O)C)(C)C)C)OC(=O)C7=CC=CC=C7
InChI: InChI=1S/C37H42O12/c1-19(38)44-28-30(45-20(2)39)34(3,4)24-17-25-37(48-25)29(35(24,5)31(28)47-33(42)22-15-11-8-12-16-22)27(26-23(40)18-43-36(26,6)49-37)46-32(41)21-13-9-7-10-14-21/h7-16,23-31,40H,17-18H2,1-6H3/t23-,24+,25-,26+,27-,28+,29-,30-,31+,35+,36-,37+/m1/s1
SMILES: CC(C)(C)[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OC[C@H]3[C@@H](C[C@]4([C@@H]3COC(=O)C4)C5=CC=C(C=C5)F)OC6CCCCO6
InChI: InChI=1S/C36H43FO5Si/c1-35(2,3)43(28-12-6-4-7-13-28,29-14-8-5-9-15-29)41-24-30-31-25-40-33(38)23-36(31,26-17-19-27(37)20-18-26)22-32(30)42-34-16-10-11-21-39-34/h4-9,12-15,17-20,30-32,34H,10-11,16,21-25H2,1-3H3/t30-,31-,32-,34?,36-/m1/s1
SMILES: CC1=CC(=CC=C1)C(=O)NC2=CC3=C4C(=C2)[C@@H]5CCC[C@@H]5CN4C[C@@H]6[C@H]3CCC6
InChI: InChI=1S/C26H30N2O/c1-16-5-2-6-17(11-16)26(29)27-20-12-23-21-9-3-7-18(21)14-28-15-19-8-4-10-22(19)24(13-20)25(23)28/h2,5-6,11-13,18-19,21-22H,3-4,7-10,14-15H2,1H3,(H,27,29)/t18-,19-,21-,22-/m1/s1
SMILES: C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC(=O)C)NC(=O)N(CCCl)N=O)OC(=O)C)OC(=O)C
InChI: InChI=1S/C15H22ClN3O9/c1-7-12(26-8(2)20)13(27-9(3)21)11(14(25-7)28-10(4)22)17-15(23)19(18-24)6-5-16/h7,11-14H,5-6H2,1-4H3,(H,17,23)/t7-,11-,12-,13-,14-/m1/s1
SMILES: CC(C)(C)[Si](C)(C)OC[C@@]1([C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C=O
InChI: InChI=1S/C28H54N2O7Si3/c1-25(2,3)38(10,11)34-19-28(18-31)22(37-40(14,15)27(7,8)9)21(36-39(12,13)26(4,5)6)23(35-28)30-17-16-20(32)29-24(30)33/h16-18,21-23H,19H2,1-15H3,(H,29,32,33)/t21-,22+,23-,28-/m1/s1
SMILES: C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C2CC1(C)C)C)O)C=O)OC(=O)/C=C/C6=CC=CC=C6
InChI: InChI=1S/C44H60O7/c1-10-27(2)38(49)51-36-37(50-35(48)19-16-28-14-12-11-13-15-28)44(26-45)30(24-39(36,3)4)29-17-18-32-41(7)22-21-33(46)40(5,6)31(41)20-23-42(32,8)43(29,9)25-34(44)47/h10-17,19,26,30-34,36-37,46-47H,18,20-25H2,1-9H3/b19-16+,27-10-/t30?,31?,32-,33+,34-,36+,37+,41+,42-,43-,44+/m1/s1
SMILES: C1C=C2[C@@H](C[C@H]3C(=O)N(C(=O)[C@]3([C@H]2C4=C(C=CC5=CC=CC=C54)O)C6=CC=C(C=C6)Cl)NC7=C(C=C(C=N7)C(F)(F)F)Cl)[C@@H]8[C@H]1C(=O)N(C8=O)C(=O)N
InChI: InChI=1S/C37H26Cl2F3N5O6/c38-19-8-6-17(7-9-19)36-24(32(50)47(34(36)52)45-30-25(39)13-18(15-44-30)37(40,41)42)14-23-21(10-11-22-27(23)33(51)46(31(22)49)35(43)53)29(36)28-20-4-2-1-3-16(20)5-12-26(28)48/h1-10,12-13,15,22-24,27,29,48H,11,14H2,(H2,43,53)(H,44,45)/t22-,23+,24-,27-,29+,36+/m0/s1
SMILES: CCCCCC[C@H]1[C@@H](OC1=O)C[C@H](CCCCC)OCC2=CC=CC=C2
InChI: InChI=1S/C23H36O3/c1-3-5-7-12-16-21-22(26-23(21)24)17-20(15-9-6-4-2)25-18-19-13-10-8-11-14-19/h8,10-11,13-14,20-22H,3-7,9,12,15-18H2,1-2H3/t20-,21-,22-/m0/s1
SMILES: CN1CCC2=C(C1)SC(=N2)C(=O)N[C@@H]3CCCC[C@@H]3NC(=O)C4=CC5=C(C=C4)C=C(C=C5)Cl
InChI: InChI=1S/C25H27ClN4O2S/c1-30-11-10-21-22(14-30)33-25(29-21)24(32)28-20-5-3-2-4-19(20)27-23(31)17-7-6-16-13-18(26)9-8-15(16)12-17/h6-9,12-13,19-20H,2-5,10-11,14H2,1H3,(H,27,31)(H,28,32)/t19-,20+/m0/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)N2C(=O)C3=CC=CC=C3N=C2SCC(=O)NCCC#N
InChI: InChI=1S/C21H26N4O2S/c1-14-7-5-10-18(15(14)2)25-20(27)16-8-3-4-9-17(16)24-21(25)28-13-19(26)23-12-6-11-22/h3-4,8-9,14-15,18H,5-7,10,12-13H2,1-2H3,(H,23,26)/t14-,15+,18+/m0/s1
SMILES: CCOC(=O)[C@]1([C@H]2C=CC(=CN2[C@@H]([C@H]1C3=CC=CC=C3F)C(=O)N)C#N)C(=O)N
InChI: InChI=1S/C20H19FN4O4/c1-2-29-19(28)20(18(24)27)14-8-7-11(9-22)10-25(14)16(17(23)26)15(20)12-5-3-4-6-13(12)21/h3-8,10,14-16H,2H2,1H3,(H2,23,26)(H2,24,27)/t14-,15-,16+,20+/m1/s1
SMILES: CCOC1=C(C=CC(=C1)[C@H]2[C@H](C(=C)NC(=O)N2)C(=O)OCCSCC)O
InChI: InChI=1S/C18H24N2O5S/c1-4-24-14-10-12(6-7-13(14)21)16-15(11(3)19-18(23)20-16)17(22)25-8-9-26-5-2/h6-7,10,15-16,21H,3-5,8-9H2,1-2H3,(H2,19,20,23)/t15-,16-/m0/s1