EdisonScientific/glyph-datasets huggingface dataset:
SMILES: C[C@@H]1[C@H](N(C2=CC(=C(C=C12)NC(=O)C3=CC=CC=C3)OC)S(=O)(=O)C4=CC=CC=C4)C5=CC(=C(C=C5)OC)OC
InChI: InChI=1S/C31H30N2O6S/c1-20-24-18-25(32-31(34)21-11-7-5-8-12-21)28(38-3)19-26(24)33(40(35,36)23-13-9-6-10-14-23)30(20)22-15-16-27(37-2)29(17-22)39-4/h5-20,30H,1-4H3,(H,32,34)/t20-,30-/m0/s1
SMILES: CN1CCC23C14C[C@H](C5=C2C(=C(C=C5)OC)O)O[C@]4([C@H](C(C3)O)OC)O
InChI: InChI=1S/C19H25NO6/c1-20-7-6-17-8-11(21)16(25-3)19(23)18(17,20)9-13(26-19)10-4-5-12(24-2)15(22)14(10)17/h4-5,11,13,16,21-23H,6-9H2,1-3H3/t11?,13-,16+,17?,18?,19+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2C[C@@H]3CC[C@H]2[C@@H](C3)OS(=O)(=O)C4=CC=C(C=C4)C
InChI: InChI=1S/C23H28O6S2/c1-16-3-8-20(9-4-16)30(24,25)28-15-19-13-18-7-12-22(19)23(14-18)29-31(26,27)21-10-5-17(2)6-11-21/h3-6,8-11,18-19,22-23H,7,12-15H2,1-2H3/t18-,19-,22+,23+/m0/s1
SMILES: CC(C)CC[NH2+][C@H]1CO[C@H]2[C@@H]1OC[C@@H]2N3C(=NN=N3)C4=CC(=CC=C4)OC
InChI: InChI=1S/C19H27N5O3/c1-12(2)7-8-20-15-10-26-18-16(11-27-17(15)18)24-19(21-22-23-24)13-5-4-6-14(9-13)25-3/h4-6,9,12,15-18,20H,7-8,10-11H2,1-3H3/p+1/t15-,16-,17+,18+/m0/s1
SMILES: COCCOC(=O)N1C2=C(C=C(C=C2)C#CCCO)[C@@]3(C1=O)[C@H]([C@@H]4C(=O)O[C@H]([C@H](N4[C@H]3C5=CC(=CC=C5)OCCO)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)NC[C@@H](C8=CC=CC=C8)O
InChI: InChI=1S/C51H49N3O11/c1-62-28-29-64-50(61)53-40-24-23-33(14-11-12-25-55)30-39(40)51(49(53)60)42(47(58)52-32-41(57)34-15-5-2-6-16-34)44-48(59)65-45(36-19-9-4-10-20-36)43(35-17-7-3-8-18-35)54(44)46(51)37-21-13-22-38(31-37)63-27-26-56/h2-10,13,15-24,30-31,41-46,55-57H,12,25-29,32H2,1H3,(H,52,58)/t41-,42+,43+,44+,45-,46-,51+/m0/s1
SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)COC(=O)/C=C/C2=CC3=C(C=C2)OCO3)C(C)C
InChI: InChI=1S/C22H28O6/c1-14(2)17-7-4-15(3)10-19(17)28-22(24)12-25-21(23)9-6-16-5-8-18-20(11-16)27-13-26-18/h5-6,8-9,11,14-15,17,19H,4,7,10,12-13H2,1-3H3/b9-6+/t15-,17+,19-/m1/s1
SMILES: C1[C@H]([C@H](OC2=C1C(=CC(=C2C3[C@H](C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
InChI: InChI=1S/C37H30O18/c38-14-7-17(40)27-25(8-14)53-35(12-3-21(44)31(49)22(45)4-12)33(51)29(27)28-18(41)10-16(39)15-9-26(54-37(52)13-5-23(46)32(50)24(47)6-13)34(55-36(15)28)11-1-19(42)30(48)20(43)2-11/h1-8,10,26,29,33-35,38-51H,9H2/t26-,29?,33-,34-,35?/m1/s1
SMILES: C[C@H]1CCC[C@@H]([C@H]1C)NC(=O)CSC2=NC(=NC3=CC=CC=C32)C
InChI: InChI=1S/C19H25N3OS/c1-12-7-6-10-16(13(12)2)22-18(23)11-24-19-15-8-4-5-9-17(15)20-14(3)21-19/h4-5,8-9,12-13,16H,6-7,10-11H2,1-3H3,(H,22,23)/t12-,13-,16-/m0/s1
SMILES: C[C@@H]1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=CC(=C3)C4=CC=CC(=C4)CNC(=O)C5=NC6=CC=CC=C6N=C5)CSC7=NC8=CC=CC=C8S7
InChI: InChI=1S/C42H36N4O4S2/c1-26-37(25-51-42-46-35-14-4-5-15-38(35)52-42)49-41(50-39(26)29-18-16-27(24-47)17-19-29)32-11-7-10-31(21-32)30-9-6-8-28(20-30)22-44-40(48)36-23-43-33-12-2-3-13-34(33)45-36/h2-21,23,26,37,39,41,47H,22,24-25H2,1H3,(H,44,48)/t26-,37+,39+,41+/m1/s1
SMILES: C1[C@H]2C=C[C@@H]1[C@@H]([C@H]2C(=O)NC3=CC=CC=C3Cl)C(=O)O
InChI: InChI=1S/C15H14ClNO3/c16-10-3-1-2-4-11(10)17-14(18)12-8-5-6-9(7-8)13(12)15(19)20/h1-6,8-9,12-13H,7H2,(H,17,18)(H,19,20)/t8-,9+,12+,13+/m1/s1
SMILES: COC1=CC(=CC(=C1O)OC)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@]5([C@]2(C(=O)N(C5=O)C6=C(C(=C(C(=C6F)F)F)F)F)Cl)Cl)C(=O)N(C4=O)C7=CC=C(C=C7)I
InChI: InChI=1S/C34H22Cl2F5IN2O7/c1-50-18-9-12(10-19(51-2)28(18)45)21-15-7-8-16-20(30(47)43(29(16)46)14-5-3-13(42)4-6-14)17(15)11-33(35)31(48)44(32(49)34(21,33)36)27-25(40)23(38)22(37)24(39)26(27)41/h3-7,9-10,16-17,20-21,45H,8,11H2,1-2H3/t16-,17+,20-,21-,33+,34-/m0/s1
SMILES: CCN1C(=NN=C1SCC(=O)N[C@H]2CCC[C@H]([C@@H]2C)C)C3CC3
InChI: InChI=1S/C17H28N4OS/c1-4-21-16(13-8-9-13)19-20-17(21)23-10-15(22)18-14-7-5-6-11(2)12(14)3/h11-14H,4-10H2,1-3H3,(H,18,22)/t11-,12+,14+/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)CN2C=NC3=C(C2=O)C4=C(S3)CCC4
InChI: InChI=1S/C19H24N4O3S/c1-11-5-2-3-7-13(11)21-19(26)22-15(24)9-23-10-20-17-16(18(23)25)12-6-4-8-14(12)27-17/h10-11,13H,2-9H2,1H3,(H2,21,22,24,26)/t11-,13+/m1/s1
SMILES: CCCN1C(=O)[C@H]2CC=C3[C@H]([C@H]2C1=O)C[C@H]4C(=O)N(C(=O)[C@]4([C@H]3C5=C(C(=CC=C5)F)O)C)C6=CC(=C(C=C6)F)Cl
InChI: InChI=1S/C30H27ClF2N2O5/c1-3-11-34-26(37)16-9-8-15-18(23(16)28(34)39)13-19-27(38)35(14-7-10-21(32)20(31)12-14)29(40)30(19,2)24(15)17-5-4-6-22(33)25(17)36/h4-8,10,12,16,18-19,23-24,36H,3,9,11,13H2,1-2H3/t16-,18+,19-,23-,24+,30+/m0/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C.C[N+]1(C2CC(CC1[C@@H]3[C@H]2O3)OC(=O)C(C4=CC=CS4)(C5=CC=CS5)O)C.[Na].[Br-]
InChI: InChI=1S/C19H22NO4S2.C19H28O5S.BrH.Na/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15;1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18;;/h3-8,11-13,16-17,22H,9-10H2,1-2H3;3,13-16H,4-11H2,1-2H3,(H,21,22,23);1H;/q+1;;;/p-1/t11?,12?,13?,16-,17+;13-,14-,15-,16-,18-,19-;;/m.0../s1
SMILES: C[C@H]1CC(=CC[C@@H]1C(=O)N2[C@H]3C[C@@H]4CC[C@]3(C4(C)C)CS2(=O)=O)CO
InChI: InChI=1S/C19H29NO4S/c1-12-8-13(10-21)4-5-15(12)17(22)20-16-9-14-6-7-19(16,18(14,2)3)11-25(20,23)24/h4,12,14-16,21H,5-11H2,1-3H3/t12-,14-,15-,16-,19-/m0/s1
SMILES: COC1=CC=CC=C1N2C(=O)[C@H]3[C@H]4CC(=O)[C@@H]([C@@H]3C2=O)C5=CC=CC=C45
InChI: InChI=1S/C21H17NO4/c1-26-16-9-5-4-8-14(16)22-20(24)18-13-10-15(23)17(19(18)21(22)25)12-7-3-2-6-11(12)13/h2-9,13,17-19H,10H2,1H3/t13-,17-,18-,19-/m0/s1
SMILES: C[C@@H]1C[C@H]2[C@@H](CC(=O)O2)C[C@]3([C@H]1CC[C@@H]3O)C
InChI: InChI=1S/C14H22O3/c1-8-5-11-9(6-13(16)17-11)7-14(2)10(8)3-4-12(14)15/h8-12,15H,3-7H2,1-2H3/t8-,9+,10+,11+,12+,14+/m1/s1
SMILES: COC1=C(C=C(C=C1)OC2=CC3=C(C=C2)O[C@@]4([C@H](CC(=NOC5CCCCO5)C6=C[C@@H]([C@H]([C@H]3[C@@H]64)CCCCO)CCCCO)N(CCOCCO)C(=O)CCC7CCCC7)OCC=C)C=O
InChI: InChI=1S/C52H72N2O12/c1-3-27-63-52-47(54(23-29-61-30-26-57)48(59)22-17-36-12-4-5-13-36)34-44(53-66-49-16-8-11-28-62-49)42-32-37(14-6-9-24-55)41(15-7-10-25-56)50(51(42)52)43-33-40(19-21-46(43)65-52)64-39-18-20-45(60-2)38(31-39)35-58/h3,18-21,31-33,35-37,41,47,49-51,55-57H,1,4-17,22-30,34H2,2H3/t37-,41+,47-,49?,50+,51+,52+/m0/s1
SMILES: C1[C@@H]2COC[C@@H]2[C@H]([C@@H]1N3C=NC4=C3N=CN=C4Cl)CO
InChI: InChI=1S/C13H15ClN4O2/c14-12-11-13(16-5-15-12)18(6-17-11)10-1-7-3-20-4-9(7)8(10)2-19/h5-10,19H,1-4H2/t7-,8-,9+,10-/m1/s1
SMILES: CC(=O)[C@@H]1C[C@@]2(C[C@@H]3[C@H]1[C@@H](CC[C@@H]3O2)OCC4=CC=CC=C4)O[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C25H38O4Si/c1-17(26)19-14-25(29-30(5,6)24(2,3)4)15-20-21(28-25)12-13-22(23(19)20)27-16-18-10-8-7-9-11-18/h7-11,19-23H,12-16H2,1-6H3/t19-,20-,21-,22+,23-,25-/m0/s1
SMILES: C1C[C@H]([C@@H]2CC(=O)N(C(=O)N2C1)CC3=CC=CC=C3)NC(=O)C4=CC5=CC=CC=C5N4
InChI: InChI=1S/C24H24N4O3/c29-22-14-21-19(26-23(30)20-13-17-9-4-5-10-18(17)25-20)11-6-12-27(21)24(31)28(22)15-16-7-2-1-3-8-16/h1-5,7-10,13,19,21,25H,6,11-12,14-15H2,(H,26,30)/t19-,21+/m1/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)/C(=C/C2=CC(=C(C=C2Br)OC)OC)/C#N
InChI: InChI=1S/C19H23BrN2O3/c1-12-6-4-5-7-16(12)22-19(23)14(11-21)8-13-9-17(24-2)18(25-3)10-15(13)20/h8-10,12,16H,4-7H2,1-3H3,(H,22,23)/b14-8+/t12-,16+/m1/s1
SMILES: COC1=CC(=CC(=C1O)OC)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@]5([C@]2(C(=O)N(C5=O)C6=CC=C(C=C6)F)Cl)Cl)C(=O)N(C4=O)C7=CC=C(C=C7)[N+](=O)[O-]
InChI: InChI=1S/C34H26Cl2FN3O9/c1-48-24-13-16(14-25(49-2)28(24)41)27-21-11-12-22-26(30(43)38(29(22)42)18-7-9-20(10-8-18)40(46)47)23(21)15-33(35)31(44)39(32(45)34(27,33)36)19-5-3-17(37)4-6-19/h3-11,13-14,22-23,26-27,41H,12,15H2,1-2H3/t22-,23+,26-,27-,33+,34-/m0/s1
SMILES: C=CCO[C@@H]1[C@@H]([C@H]([C@H]2[C@H](O1)CO[C@H](O2)C3=CC=CC=C3)OCC4=CC=CC=C4)NC(=O)OCC(Cl)(Cl)Cl
InChI: InChI=1S/C26H28Cl3NO7/c1-2-13-32-24-20(30-25(31)35-16-26(27,28)29)22(33-14-17-9-5-3-6-10-17)21-19(36-24)15-34-23(37-21)18-11-7-4-8-12-18/h2-12,19-24H,1,13-16H2,(H,30,31)/t19-,20-,21-,22-,23-,24+/m1/s1
SMILES: C1C[C@H]([C@@H]([C@@H]([C@H]1C(=O)O)C(=O)O)C(=O)O)N
InChI: InChI=1S/C9H13NO6/c10-4-2-1-3(7(11)12)5(8(13)14)6(4)9(15)16/h3-6H,1-2,10H2,(H,11,12)(H,13,14)(H,15,16)/t3-,4+,5+,6-/m0/s1
SMILES: CCOC(=O)[C@H]1[C@@H](CC(=CC1=O)C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C21H20O3/c1-2-24-21(23)20-18(16-11-7-4-8-12-16)13-17(14-19(20)22)15-9-5-3-6-10-15/h3-12,14,18,20H,2,13H2,1H3/t18-,20-/m0/s1
SMILES: C[NH+]1CC=C2[C@H](C1)[C@@H](C(C(=N)C2C#N)(C#N)C#N)C3=CC(=C(C=C3)F)Br
InChI: InChI=1S/C19H15BrFN5/c1-26-5-4-12-13(7-22)18(25)19(9-23,10-24)17(14(12)8-26)11-2-3-16(21)15(20)6-11/h2-4,6,13-14,17,25H,5,8H2,1H3/p+1/t13?,14-,17-/m0/s1
SMILES: C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/C)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O2
InChI: InChI=1S/C20H26O6/c1-12-5-4-6-13(2)10-17(26-20(24)15(11-22)7-8-21)18-14(3)19(23)25-16(18)9-12/h6-7,9,16-18,21-22H,3-5,8,10-11H2,1-2H3/b12-9+,13-6+,15-7+/t16-,17-,18+/m1/s1
SMILES: CC(C)(C)[Si]1(OC[C@@H]2[C@@H](O1)C[C@@H](S2)N3C=NC4=C(N=CN=C43)N)C(C)(C)C
InChI: InChI=1S/C18H29N5O2SSi/c1-17(2,3)27(18(4,5)6)24-8-12-11(25-27)7-13(26-12)23-10-22-14-15(19)20-9-21-16(14)23/h9-13H,7-8H2,1-6H3,(H2,19,20,21)/t11-,12+,13+/m0/s1
SMILES: CN1C(=O)[C@@H]2[C@@H](C1=O)[C@](N[C@H]2C3=CC=CC=C3F)(CC4=CC=CC=C4)C(=O)OC
InChI: InChI=1S/C22H21FN2O4/c1-25-19(26)16-17(20(25)27)22(21(28)29-2,12-13-8-4-3-5-9-13)24-18(16)14-10-6-7-11-15(14)23/h3-11,16-18,24H,12H2,1-2H3/t16-,17+,18+,22-/m1/s1
SMILES: CN1[C@@H]([C@@H](C2=CC=CC=C2C1=O)C(=O)O)C3=CC(=C(C=C3)OC)OC
InChI: InChI=1S/C19H19NO5/c1-20-17(11-8-9-14(24-2)15(10-11)25-3)16(19(22)23)12-6-4-5-7-13(12)18(20)21/h4-10,16-17H,1-3H3,(H,22,23)/t16-,17-/m1/s1
SMILES: C1[C@@H]([C@H]([C@@H]([C@H]1OC(=O)C2=CC=CC=C2)COC(=O)C3=CC=CC=C3)O)N4C=NC5=C4N=C(N=C5OC(=O)C6=CC=CC=C6)NC(C7=CC=CC=C7)(C8=CC=CC=C8)C9=CC=CC=C9
InChI: InChI=1S/C51H41N5O7/c57-44-40(32-61-47(58)34-19-7-1-8-20-34)42(62-48(59)35-21-9-2-10-22-35)31-41(44)56-33-52-43-45(56)53-50(54-46(43)63-49(60)36-23-11-3-12-24-36)55-51(37-25-13-4-14-26-37,38-27-15-5-16-28-38)39-29-17-6-18-30-39/h1-30,33,40-42,44,57H,31-32H2,(H,53,54,55)/t40-,41+,42+,44+/m1/s1
SMILES: C[C@@H]1[C@H](O[C@H](O[C@H]1[C@H](C)CO)C2=CC=CC=C2)CC(=O)OC
InChI: InChI=1S/C17H24O5/c1-11(10-18)16-12(2)14(9-15(19)20-3)21-17(22-16)13-7-5-4-6-8-13/h4-8,11-12,14,16-18H,9-10H2,1-3H3/t11-,12-,14-,16+,17-/m1/s1
SMILES: CC(CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C
InChI: InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h9,20,22-23,25-26,30H,8,10-18H2,1-7H3/t20?,22-,23+,25+,26+,28-,29-/m1/s1
SMILES: CC(C)C(=C)C/C=C(\C)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
InChI: InChI=1S/C31H50N7O17P3S/c1-17(2)18(3)7-8-19(4)30(43)59-12-11-33-21(39)9-10-34-28(42)25(41)31(5,6)14-52-58(49,50)55-57(47,48)51-13-20-24(54-56(44,45)46)23(40)29(53-20)38-16-37-22-26(32)35-15-36-27(22)38/h8,15-17,20,23-25,29,40-41H,3,7,9-14H2,1-2,4-6H3,(H,33,39)(H,34,42)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b19-8+/t20-,23-,24-,25+,29-/m1/s1
SMILES: C[C@]12[C@@H]3CC(=O)[C@H]1[C@H]2[C@H]4[C@@H]3CC=C4
InChI: InChI=1S/C12H14O/c1-12-8-5-9(13)11(12)10(12)7-4-2-3-6(7)8/h2,4,6-8,10-11H,3,5H2,1H3/t6-,7+,8+,10+,11-,12+/m0/s1
SMILES: CC1=CC(=CC(=C1)NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3N4C(=NN=N4)OC5=CC=CC(=C5)N(C)C)C
InChI: InChI=1S/C24H29N7O3S/c1-14-8-15(2)10-16(9-14)25-23(35)26-19-12-32-22-20(13-33-21(19)22)31-24(27-28-29-31)34-18-7-5-6-17(11-18)30(3)4/h5-11,19-22H,12-13H2,1-4H3,(H2,25,26,35)/t19-,20-,21+,22+/m0/s1
SMILES: CCO[C@@H]1[C@H]([C@@H](C=C(O1)C(=O)N2CCC3(CC2)C(=O)NCN3C4=CC=CC=C4)C5=CC=CC6=C5CC7=CC=CC=C76)CCOCCOCCO
InChI: InChI=1S/C40H47N3O7/c1-2-49-38-33(15-21-47-23-24-48-22-20-44)35(32-14-8-13-31-30-12-7-6-9-28(30)25-34(31)32)26-36(50-38)37(45)42-18-16-40(17-19-42)39(46)41-27-43(40)29-10-4-3-5-11-29/h3-14,26,33,35,38,44H,2,15-25,27H2,1H3,(H,41,46)/t33-,35-,38-/m0/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)O)C)C
InChI: InChI=1S/C38H63NO9/c1-21(2)8-7-9-22(3)27-12-13-28-26-11-10-24-18-25(14-16-36(24,5)29(26)15-17-37(27,28)6)47-35(45)38(46)19-30(42)32(39-23(4)41)34(48-38)33(44)31(43)20-40/h10,21-22,25-34,40,42-44,46H,7-9,11-20H2,1-6H3,(H,39,41)/t22-,25+,26?,27-,28+,29+,30+,31-,32-,33-,34-,36+,37-,38+/m1/s1
SMILES: C[C@@]12CC[C@H](C([C@H]1CC3=C(O2)C(=CC(=C3)C=O)OC)(C)C)O
InChI: InChI=1S/C18H24O4/c1-17(2)14-9-12-7-11(10-19)8-13(21-4)16(12)22-18(14,3)6-5-15(17)20/h7-8,10,14-15,20H,5-6,9H2,1-4H3/t14-,15-,18-/m1/s1
SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@]2(C(F)(F)F)O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCN(C)CCCCCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F
InChI: InChI=1S/C35H46F13NO2/c1-29-20-26(36)28-24-12-11-23(50)19-22(24)18-21(27(28)25(29)13-15-30(29,51)34(43,44)45)10-6-5-9-17-49(2)16-8-4-3-7-14-31(37,38)32(39,40)33(41,42)35(46,47)48/h11-12,19,21,25-28,50-51H,3-10,13-18,20H2,1-2H3/t21-,25+,26+,27+,28+,29+,30+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)O[C@@H]2CO[C@H]([C@@H]2CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C25H46O6SSi2/c1-19-12-14-20(15-13-19)32(26,27)31-23-17-28-22(18-30-34(10,11)25(5,6)7)21(23)16-29-33(8,9)24(2,3)4/h12-15,21-23H,16-18H2,1-11H3/t21-,22-,23+/m0/s1
SMILES: CC1=CCC[C@]2([C@@H](CC[C@]2(CN3CCC4=CC=CC=C4C3)O)C5=C(C=C(C[C@H](CC1)O)C=C5)C(=O)C6=CC(=C(C=C6)F)F)C
InChI: InChI=1S/C38H43F2NO3/c1-25-6-5-17-37(2)33(15-18-38(37,44)24-41-19-16-27-7-3-4-8-29(27)23-41)31-13-10-26(20-30(42)12-9-25)21-32(31)36(43)28-11-14-34(39)35(40)22-28/h3-4,6-8,10-11,13-14,21-22,30,33,42,44H,5,9,12,15-20,23-24H2,1-2H3/t30-,33-,37-,38+/m0/s1
SMILES: C=CCCOC(=O)N(CC1=CC=C(C=C1)F)[C@H]2CC(=NOCC3=CC=CC=C3)C4=C[C@@H]([C@H]([C@H]5[C@@H]4[C@@]2(OC6=C5C=C(C=C6)OC7=CC=CC(=C7)[N+](=O)[O-])OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C52H58FN3O10/c1-3-5-29-62-51(59)55(34-36-20-22-39(53)23-21-36)48-33-46(54-64-35-37-14-7-6-8-15-37)44-30-38(16-9-11-26-57)43(19-10-12-27-58)49-45-32-42(65-41-18-13-17-40(31-41)56(60)61)24-25-47(45)66-52(48,50(44)49)63-28-4-2/h3-4,6-8,13-15,17-18,20-25,30-32,38,43,48-50,57-58H,1-2,5,9-12,16,19,26-29,33-35H2/t38-,43+,48-,49+,50+,52+/m0/s1
SMILES: C1=CC=C(C=C1)S(=O)(=O)[C@@H]2[C@H](C3C4=CC=CC=C4C2C5=CC=CC=C35)C#N
InChI: InChI=1S/C23H17NO2S/c24-14-20-21-16-10-4-6-12-18(16)22(19-13-7-5-11-17(19)21)23(20)27(25,26)15-8-2-1-3-9-15/h1-13,20-23H/t20-,21?,22?,23+/m0/s1
SMILES: CCN(C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OCC=C)N)O)O)CC2=CC=CC=C2
InChI: InChI=1S/C18H28N2O4/c1-3-10-23-18-15(19)17(22)16(21)14(24-18)12-20(4-2)11-13-8-6-5-7-9-13/h3,5-9,14-18,21-22H,1,4,10-12,19H2,2H3/t14-,15-,16-,17-,18+/m1/s1
SMILES: CC1=CC2=C(C=C1)NC(=O)[C@]23[C@H]4[C@@H]([C@H]([NH2+]3)CCC(=O)N)C(=O)N(C4=O)CCCOC
InChI: InChI=1S/C21H26N4O5/c1-11-4-5-13-12(10-11)21(20(29)23-13)17-16(14(24-21)6-7-15(22)26)18(27)25(19(17)28)8-3-9-30-2/h4-5,10,14,16-17,24H,3,6-9H2,1-2H3,(H2,22,26)(H,23,29)/p+1/t14-,16-,17+,21-/m1/s1
SMILES: C1[C@@H]([C@H](CN1)CN(CCC2=CC=CC=C2)C3=CC=C(C=C3)Cl)CC4=CC=CC=C4
InChI: InChI=1S/C26H29ClN2/c27-25-11-13-26(14-12-25)29(16-15-21-7-3-1-4-8-21)20-24-19-28-18-23(24)17-22-9-5-2-6-10-22/h1-14,23-24,28H,15-20H2/t23-,24+/m0/s1
SMILES: CC(=O)NC1=CC=CC=C1COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O.[Na+].[Na+]
InChI: InChI=1S/C18H23N3O13P2.2Na/c1-10(22)19-12-5-3-2-4-11(12)8-31-35(27,28)34-36(29,30)32-9-13-15(24)16(25)17(33-13)21-7-6-14(23)20-18(21)26;;/h2-7,13,15-17,24-25H,8-9H2,1H3,(H,19,22)(H,27,28)(H,29,30)(H,20,23,26);;/q;2*+1/p-2/t13-,15-,16-,17-;;/m1../s1
SMILES: CC[C@@H]1[C@@]([C@H]2[C@H](NC[C@@H](C[C@]([C@@H]([C@H](C(C(C(=O)O1)C)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(OC/C=C/O2)C)C)C)(C)O
InChI: InChI=1S/C32H58N2O9/c1-11-24-32(8,38)28-22(6)33-17-18(2)16-31(7,40-14-12-13-39-28)27(20(4)25(35)21(5)29(37)42-24)43-30-26(36)23(34(9)10)15-19(3)41-30/h12-13,18-28,30,33,35-36,38H,11,14-17H2,1-10H3/b13-12+/t18-,19-,20+,21?,22-,23+,24-,25?,26-,27-,28-,30+,31-,32-/m1/s1
SMILES: CN(CC[C@@]1(CCCC[C@H]1OC(=S)SC)C2=CC(=C(C=C2)OC)OC)C(=O)OC
InChI: InChI=1S/C21H31NO5S2/c1-22(19(23)26-4)13-12-21(11-7-6-8-18(21)27-20(28)29-5)15-9-10-16(24-2)17(14-15)25-3/h9-10,14,18H,6-8,11-13H2,1-5H3/t18-,21+/m1/s1
SMILES: CN1CCC[C@H]2[C@@H]1C3=CC=CC=C3[C@H]2C4=CC=C(C=C4)F
InChI: InChI=1S/C19H20FN/c1-21-12-4-7-17-18(13-8-10-14(20)11-9-13)15-5-2-3-6-16(15)19(17)21/h2-3,5-6,8-11,17-19H,4,7,12H2,1H3/t17-,18-,19+/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OCC(C[N+](=O)[O-])O)C)C
InChI: InChI=1S/C30H51NO4/c1-20(2)7-6-8-21(3)26-11-12-27-25-10-9-22-17-24(35-19-23(32)18-31(33)34)13-15-29(22,4)28(25)14-16-30(26,27)5/h9,20-21,23-28,32H,6-8,10-19H2,1-5H3/t21-,23?,24+,25+,26-,27+,28+,29+,30-/m1/s1
SMILES: C[C@H]1CC[C@](C[C@]1(C)CC2=C(C=CC(=C2)OC)OC)(C)C(=C)C
InChI: InChI=1S/C21H32O2/c1-15(2)20(4)11-10-16(3)21(5,14-20)13-17-12-18(22-6)8-9-19(17)23-7/h8-9,12,16H,1,10-11,13-14H2,2-7H3/t16-,20-,21-/m0/s1
SMILES: CCCCN1C(=O)[C@@H]2[C@H](N(O[C@@H]2C1=O)C3=CC=C(C=C3)Cl)C4=CC=CC=C4
InChI: InChI=1S/C21H21ClN2O3/c1-2-3-13-23-20(25)17-18(14-7-5-4-6-8-14)24(27-19(17)21(23)26)16-11-9-15(22)10-12-16/h4-12,17-19H,2-3,13H2,1H3/t17-,18-,19+/m1/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)CN5C(=O)C6=CC=CC=C6C5=O)CN(CC=C)C7CCCC7
InChI: InChI=1S/C42H44N2O5/c1-3-22-43(35-14-4-5-15-35)26-38-28(2)39(31-20-18-29(27-45)19-21-31)49-42(48-38)34-13-9-12-33(24-34)32-11-8-10-30(23-32)25-44-40(46)36-16-6-7-17-37(36)41(44)47/h3,6-13,16-21,23-24,28,35,38-39,42,45H,1,4-5,14-15,22,25-27H2,2H3/t28-,38+,39+,42+/m0/s1
SMILES: CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC=C4N5C=NN=N5)C)C
InChI: InChI=1S/C22H30N4O2/c1-14(27)28-16-8-10-21(2)15(12-16)4-5-17-18-6-7-20(26-13-23-24-25-26)22(18,3)11-9-19(17)21/h4,7,13,16-19H,5-6,8-12H2,1-3H3/t16-,17-,18-,19-,21-,22-/m0/s1
SMILES: CC1(COC(=O)[C@@H]1OC(=O)C=CC2=CC=CC=C2CN3[C@H]4C(=O)O[C@@H]5C[C@]4([C@H](O3)[C@@H]6[C@H]5OC7(O6)CC8=CC=CC=C8C7)C(=O)N9CCC[C@@H]9C(=O)N[C@@H](CCC(=O)OC(C)(C)C)CO)C
InChI: InChI=1S/C48H57N3O14/c1-45(2,3)62-35(54)19-17-31(25-52)49-41(55)32-15-10-20-50(32)44(58)48-23-33-36-37(64-47(63-36)21-28-12-7-8-13-29(28)22-47)39(48)65-51(38(48)42(56)60-33)24-30-14-9-6-11-27(30)16-18-34(53)61-40-43(57)59-26-46(40,4)5/h6-9,11-14,16,18,31-33,36-40,52H,10,15,17,19-26H2,1-5H3,(H,49,55)/t31-,32+,33+,36-,37-,38-,39+,40-,48-/m0/s1
SMILES: CCOC1=C(C=CC(=C1)/C=C(\C#N)/C(=O)N[C@H]2CCCC[C@H]2C)OCC(=O)[O-]
InChI: InChI=1S/C21H26N2O5/c1-3-27-19-11-15(8-9-18(19)28-13-20(24)25)10-16(12-22)21(26)23-17-7-5-4-6-14(17)2/h8-11,14,17H,3-7,13H2,1-2H3,(H,23,26)(H,24,25)/p-1/b16-10+/t14-,17+/m1/s1
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@H]2[C@@H](C[C@]4([C@H]3CCC4=O)C)O
InChI: InChI=1S/C19H26O3/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/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15+,17-,18-,19-/m0/s1
SMILES: C1CC[C@@H]2CN(CC[C@H]2C1)CC(=O)NC3=CC=CC=C3SCC(=O)N
InChI: InChI=1S/C19H27N3O2S/c20-18(23)13-25-17-8-4-3-7-16(17)21-19(24)12-22-10-9-14-5-1-2-6-15(14)11-22/h3-4,7-8,14-15H,1-2,5-6,9-13H2,(H2,20,23)(H,21,24)/t14-,15-/m1/s1
SMILES: CCOC(=O)[C@H]1[C@H](CC2=NC(=C([C@H](C2C1=O)C3=CC=CC=C3F)C(=O)OCC)C)C
InChI: InChI=1S/C23H26FNO5/c1-5-29-22(27)17-12(3)11-16-20(21(17)26)19(14-9-7-8-10-15(14)24)18(13(4)25-16)23(28)30-6-2/h7-10,12,17,19-20H,5-6,11H2,1-4H3/t12-,17-,19+,20?/m0/s1
SMILES: C1COCCN1[C@@H]2[C@H]([C@H](CC2=O)OCC3=CC=C(C=C3)C4=CC=CC=C4)CC/C=C/CCC(=O)O
InChI: InChI=1S/C29H35NO5/c31-26-20-27(35-21-22-12-14-24(15-13-22)23-8-4-3-5-9-23)25(10-6-1-2-7-11-28(32)33)29(26)30-16-18-34-19-17-30/h1-5,8-9,12-15,25,27,29H,6-7,10-11,16-21H2,(H,32,33)/b2-1+/t25-,27-,29+/m0/s1
SMILES: C1/C=C\CC[C@H]2C([C@H]2CC/C=C\C1)C(=O)NC3=C(C=CC=C3Cl)Cl
InChI: InChI=1S/C20H23Cl2NO/c21-16-12-9-13-17(22)19(16)23-20(24)18-14-10-7-5-3-1-2-4-6-8-11-15(14)18/h3-6,9,12-15,18H,1-2,7-8,10-11H2,(H,23,24)/b5-3-,6-4-/t14-,15+,18?
SMILES: C[C@@H]1C[C@H]2[C@@H]3CC[C@]([C@]3(CC=C2[C@]45[C@]1(O4)CC(CC5)(OC)OC)C)(C#CCOC6CCCCO6)O
InChI: InChI=1S/C29H42O6/c1-20-18-21-22-10-13-26(30,11-7-17-34-24-8-5-6-16-33-24)25(22,2)12-9-23(21)28-15-14-27(31-3,32-4)19-29(20,28)35-28/h9,20-22,24,30H,5-6,8,10,12-19H2,1-4H3/t20-,21+,22+,24?,25+,26+,28-,29+/m1/s1
SMILES: CCOC1=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)C)C)C)C(=O)N(C4=O)C6CCCCC6)O
InChI: InChI=1S/C33H39NO6/c1-5-40-26-15-19(11-14-25(26)35)28-21-12-13-22-27(32(39)34(31(22)38)20-9-7-6-8-10-20)23(21)16-24-29(36)17(2)18(3)30(37)33(24,28)4/h11-12,14-15,20,22-24,27-28,35H,5-10,13,16H2,1-4H3/t22-,23+,24-,27-,28-,33+/m0/s1
SMILES: CC1=CC2=C(C=C1)N([C@H]3[C@H]2CN(CC3)C)C(=O)/C=C/C4=CC=C(C=C4)F
InChI: InChI=1S/C22H23FN2O/c1-15-3-9-20-18(13-15)19-14-24(2)12-11-21(19)25(20)22(26)10-6-16-4-7-17(23)8-5-16/h3-10,13,19,21H,11-12,14H2,1-2H3/b10-6+/t19-,21+/m0/s1
SMILES: CC1=C(C(=CC=C1)NC(=O)C[NH+](C)CC(=O)N2CCC[C@@H]3[C@@H]2CCCC3)C
InChI: InChI=1S/C22H33N3O2/c1-16-8-6-11-19(17(16)2)23-21(26)14-24(3)15-22(27)25-13-7-10-18-9-4-5-12-20(18)25/h6,8,11,18,20H,4-5,7,9-10,12-15H2,1-3H3,(H,23,26)/p+1/t18-,20+/m1/s1
SMILES: C/C(=N/NC(=O)[C@H]1C[C@H]1C2=CC=CC=C2)/C3=CC=C(C=C3)N
InChI: InChI=1S/C18H19N3O/c1-12(13-7-9-15(19)10-8-13)20-21-18(22)17-11-16(17)14-5-3-2-4-6-14/h2-10,16-17H,11,19H2,1H3,(H,21,22)/b20-12-/t16-,17-/m0/s1
SMILES: C[C@]12CC3=C(C=C1CCC[C@@H]2[C@H](CCC4CC4)O)N(N=C3)C5=CC=C(C=C5)F
InChI: InChI=1S/C24H29FN2O/c1-24-14-17-15-26-27(20-10-8-19(25)9-11-20)22(17)13-18(24)3-2-4-21(24)23(28)12-7-16-5-6-16/h8-11,13,15-16,21,23,28H,2-7,12,14H2,1H3/t21-,23+,24+/m1/s1
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N
InChI: InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6+,7-,10-/m1/s1
SMILES: C[C@H]1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)C3=CC=CC4=CC=CC=C43
InChI: InChI=1S/C19H17NO2/c1-12-6-4-10-15-17(12)19(22)20(18(15)21)16-11-5-8-13-7-2-3-9-14(13)16/h2-9,11-12,15,17H,10H2,1H3/t12-,15-,17+/m0/s1
SMILES: CC(C)(C)NC(=O)[C@H]1CC[C@H]2CCCC[C@H]2N1C[C@@H]3C[C@@H](O[C@@H](O3)C4=CC=C(C=C4)CNC(=O)C5=CN=CC=C5)C6=CC=C(C=C6)CO
InChI: InChI=1S/C39H50N4O5/c1-39(2,3)42-37(46)34-19-18-28-7-4-5-9-33(28)43(34)24-32-21-35(29-14-12-27(25-44)13-15-29)48-38(47-32)30-16-10-26(11-17-30)22-41-36(45)31-8-6-20-40-23-31/h6,8,10-17,20,23,28,32-35,38,44H,4-5,7,9,18-19,21-22,24-25H2,1-3H3,(H,41,45)(H,42,46)/t28-,32+,33-,34-,35-,38-/m1/s1
SMILES: C[C@@]1(CC2=C(CO[C@@H]2OC)[C@H]([C@H]3[C@@H]1CC(C3)(C)C)O)O
InChI: InChI=1S/C16H26O4/c1-15(2)5-10-12(7-15)16(3,18)6-9-11(13(10)17)8-20-14(9)19-4/h10,12-14,17-18H,5-8H2,1-4H3/t10-,12+,13+,14+,16+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C2C=CC(=C3)C#N)[C@H]4C[C@@H]4C(=O)N5[C@H]6C[C@@H]7CC[C@]6(C7(C)C)CS5(=O)=O
InChI: InChI=1S/C30H31N3O5S2/c1-18-4-7-21(8-5-18)40(37,38)32-16-25(23-12-19(15-31)6-9-26(23)32)22-14-24(22)28(34)33-27-13-20-10-11-30(27,29(20,2)3)17-39(33,35)36/h4-9,12,16,20,22,24,27H,10-11,13-14,17H2,1-3H3/t20-,22-,24-,27-,30-/m0/s1
SMILES: CCCCCCCCCCCC(=O)N(CC1CC1)[C@@H]2C=C([C@H]3[C@@H]([C@H]2O)OC4=CC=CC=C34)C(=O)NCCO
InChI: InChI=1S/C31H46N2O5/c1-2-3-4-5-6-7-8-9-10-15-27(35)33(21-22-16-17-22)25-20-24(31(37)32-18-19-34)28-23-13-11-12-14-26(23)38-30(28)29(25)36/h11-14,20,22,25,28-30,34,36H,2-10,15-19,21H2,1H3,(H,32,37)/t25-,28+,29+,30+/m1/s1
SMILES: CCC1=C(C(=CC=C1)CC)NC(=O)C2=CC(=CC=C2)N3C(=O)[C@@H]4CC[C@@H](C[C@@H]4C3=O)C
InChI: InChI=1S/C26H30N2O3/c1-4-17-8-6-9-18(5-2)23(17)27-24(29)19-10-7-11-20(15-19)28-25(30)21-13-12-16(3)14-22(21)26(28)31/h6-11,15-16,21-22H,4-5,12-14H2,1-3H3,(H,27,29)/t16-,21+,22-/m0/s1
SMILES: COC1=C(C=C(C=C1)N2C(=O)[C@@H]3[C@H](C2=O)N(N=N3)CC(=O)NC4=CC=CC=C4)OC
InChI: InChI=1S/C20H19N5O5/c1-29-14-9-8-13(10-15(14)30-2)25-19(27)17-18(20(25)28)24(23-22-17)11-16(26)21-12-6-4-3-5-7-12/h3-10,17-18H,11H2,1-2H3,(H,21,26)/t17-,18+/m0/s1
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@H]([C@@H]([C@H](O3)COP(=O)(O)OCCCCCCO[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)N
InChI: InChI=1S/C22H36N5O13P/c23-19-13-20(25-9-24-19)27(10-26-13)21-17(32)15(30)12(39-21)8-38-41(34,35)37-6-4-2-1-3-5-36-22-18(33)16(31)14(29)11(7-28)40-22/h9-12,14-18,21-22,28-33H,1-8H2,(H,34,35)(H2,23,24,25)/t11-,12-,14+,15-,16+,17+,18-,21-,22-/m1/s1
SMILES: CC1=C(C=CC2=C1NC(=O)[C@]23[C@H]4[C@@H]([C@H]([NH2+]3)CCC(=O)N)C(=O)N(C4=O)CC5=CC=CC=C5OC)Cl
InChI: InChI=1S/C25H25ClN4O5/c1-12-15(26)8-7-14-21(12)28-24(34)25(14)20-19(16(29-25)9-10-18(27)31)22(32)30(23(20)33)11-13-5-3-4-6-17(13)35-2/h3-8,16,19-20,29H,9-11H2,1-2H3,(H2,27,31)(H,28,34)/p+1/t16-,19-,20+,25-/m1/s1
SMILES: COC(=O)[C@]12CCC(=O)[C@@H]3[C@H]1[C@H](C4(C[C@@H]3O)SCCCS4)OC2
InChI: InChI=1S/C16H22O5S2/c1-20-14(19)15-4-3-9(17)11-10(18)7-16(22-5-2-6-23-16)13(12(11)15)21-8-15/h10-13,18H,2-8H2,1H3/t10-,11-,12-,13+,15-/m0/s1
SMILES: CC(=O)OC[C@@]1([C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)Br
InChI: InChI=1S/C16H21BrO11/c1-7(18)23-6-16(17)14(26-10(4)21)12(24-8(2)19)13(25-9(3)20)15(28-16)27-11(5)22/h12-15H,6H2,1-5H3/t12-,13-,14+,15-,16-/m1/s1