EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CCOC(=O)C1(CCCCC1=O)CC[C@H]2[C@H](C[C@@](N2)(CC3=CC=CC=C3)C(=O)OC)C(=O)OC
InChI: InChI=1S/C26H35NO7/c1-4-34-23(30)25(14-9-8-12-21(25)28)15-13-20-19(22(29)32-2)17-26(27-20,24(31)33-3)16-18-10-6-5-7-11-18/h5-7,10-11,19-20,27H,4,8-9,12-17H2,1-3H3/t19-,20-,25?,26-/m0/s1
SMILES: C[Si](C)(CC=C)C[C@@H]1C[C@@H]([C@@H](N1C(=O)OCC2=CC=CC=C2)CC3=CC=CC=C3)O
InChI: InChI=1S/C25H33NO3Si/c1-4-15-30(2,3)19-22-17-24(27)23(16-20-11-7-5-8-12-20)26(22)25(28)29-18-21-13-9-6-10-14-21/h4-14,22-24,27H,1,15-19H2,2-3H3/t22-,23-,24-/m0/s1
SMILES: CC[C@H]([C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)C3=C(N=CN=C32)N)O)O)O
InChI: InChI=1S/C14H18N4O5/c1-2-6(19)11-9(21)10(22)14(23-11)18-4-3-7(20)8-12(15)16-5-17-13(8)18/h3-6,9-11,14,19,21-22H,2H2,1H3,(H2,15,16,17)/t6-,9+,10-,11-,14-/m1/s1
SMILES: C[C@H]1C=CC[C@H]2[C@H]1C(=O)N(C2=O)C3=CC=C(C=C3)C(=O)NC4=CC(=CC(=C4)C)C
InChI: InChI=1S/C24H24N2O3/c1-14-11-15(2)13-18(12-14)25-22(27)17-7-9-19(10-8-17)26-23(28)20-6-4-5-16(3)21(20)24(26)29/h4-5,7-13,16,20-21H,6H2,1-3H3,(H,25,27)/t16-,20-,21-/m0/s1
SMILES: C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@H]5[C@@H](C4)OC(O5)(C)C)C)[C@@]1(CC[C@@H]2[C@@]6([C@H](OC(O6)(C)C)CCC(C)(C)O)C)O
InChI: InChI=1S/C33H52O7/c1-27(2,35)13-12-26-32(9,40-29(5,6)39-26)25-11-15-33(36)20-16-22(34)21-17-23-24(38-28(3,4)37-23)18-30(21,7)19(20)10-14-31(25,33)8/h16,19,21,23-26,35-36H,10-15,17-18H2,1-9H3/t19-,21-,23+,24-,25-,26+,30+,31+,32+,33+/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C[C@H]([C@@H]([C@@H]([C@@]2(C)CO)OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI: InChI=1S/C35H39NO6S/c1-27-18-20-31(21-19-27)43(38,39)36-22-32(40-23-28-12-6-3-7-13-28)33(41-24-29-14-8-4-9-15-29)34(35(36,2)26-37)42-25-30-16-10-5-11-17-30/h3-21,32-34,37H,22-26H2,1-2H3/t32-,33+,34+,35-/m1/s1
SMILES: CC(=C1[C@H]2CC[C@H]1[C@@H]([C@H]2C(=O)NC3=NOC=C3)C(=O)O)C
InChI: InChI=1S/C15H18N2O4/c1-7(2)11-8-3-4-9(11)13(15(19)20)12(8)14(18)16-10-5-6-21-17-10/h5-6,8-9,12-13H,3-4H2,1-2H3,(H,19,20)(H,16,17,18)/t8-,9-,12+,13+/m1/s1
SMILES: CC1=CC[C@H]2[C@@H](C1)C(=O)N(C2=O)C3=CC=CC=C3C(=O)NC4=C(C=CC(=C4)OC)OC
InChI: InChI=1S/C24H24N2O5/c1-14-8-10-16-18(12-14)24(29)26(23(16)28)20-7-5-4-6-17(20)22(27)25-19-13-15(30-2)9-11-21(19)31-3/h4-9,11,13,16,18H,10,12H2,1-3H3,(H,25,27)/t16-,18+/m0/s1
SMILES: CC(C)O.CC(C)O.CC1(O[C@H]([C@@H](O1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O)C.[Ti]
InChI: InChI=1S/C31H30O4.2C3H8O.Ti/c1-29(2)34-27(30(32,23-15-7-3-8-16-23)24-17-9-4-10-18-24)28(35-29)31(33,25-19-11-5-12-20-25)26-21-13-6-14-22-26;2*1-3(2)4;/h3-22,27-28,32-33H,1-2H3;2*3-4H,1-2H3;/t27-,28-;;;/m1.../s1
SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)N
InChI: InChI=1S/C19H23N6O8P/c20-11(6-10-4-2-1-3-5-10)19(28)33-34(29,30)31-7-12-14(26)15(27)18(32-12)25-9-24-13-16(21)22-8-23-17(13)25/h1-5,8-9,11-12,14-15,18,26-27H,6-7,20H2,(H,29,30)(H2,21,22,23)/t11-,12+,14+,15+,18+/m0/s1
SMILES: CC1=C(C(=O)C2=C(C1=O)N3C[C@@H]4[C@H]([C@]3([C@H]2COC(=O)N)OC)N4C(=O)OCC5=CC=C(C=C5)[N+](=O)[O-])N
InChI: InChI=1S/C23H23N5O9/c1-10-16(24)19(30)15-13(9-36-21(25)31)23(35-2)20-14(7-26(23)17(15)18(10)29)27(20)22(32)37-8-11-3-5-12(6-4-11)28(33)34/h3-6,13-14,20H,7-9,24H2,1-2H3,(H2,25,31)/t13-,14+,20+,23-,27?/m0/s1
SMILES: C1C2CC3CC1CC(C2)(C3)O[C@H]4[C@@H]([C@@H]5[C@@H]([C@H](O4)COCC6=CC=CC=C6)OC(=O)O5)OCC7=CC=CC=C7
InChI: InChI=1S/C31H36O7/c32-30-36-26-25(19-33-17-20-7-3-1-4-8-20)35-29(28(27(26)37-30)34-18-21-9-5-2-6-10-21)38-31-14-22-11-23(15-31)13-24(12-22)16-31/h1-10,22-29H,11-19H2/t22?,23?,24?,25-,26-,27+,28-,29+,31?/m1/s1
SMILES: CC1=CC(=C(C=C1O)C/C=C(\C)/CC/C=C(\C)/C[C@H](C=C(C)C)OC(=O)C)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)O
InChI: InChI=1S/C36H50O12/c1-20(2)15-29(44-25(7)38)16-22(4)12-10-11-21(3)13-14-28-18-30(41)23(5)17-31(28)47-36-33(42)35(46-27(9)40)34(45-26(8)39)32(48-36)19-43-24(6)37/h12-13,15,17-18,29,32-36,41-42H,10-11,14,16,19H2,1-9H3/b21-13+,22-12+/t29-,32+,33+,34-,35+,36+/m0/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)/C=C/C2=CC(=C(C=C2)OCC#N)OC
InChI: InChI=1S/C21H26N2O5/c1-15-5-3-4-6-17(15)23-20(24)14-28-21(25)10-8-16-7-9-18(27-12-11-22)19(13-16)26-2/h7-10,13,15,17H,3-6,12,14H2,1-2H3,(H,23,24)/b10-8+/t15-,17-/m0/s1
SMILES: C[C@H]1CCCC[C@]12C(=O)N(C(=O)N2)C[NH+]3CCN(CC3)C4=C(C=C(C=C4)C(=O)C)F
InChI: InChI=1S/C22H29FN4O3/c1-15-5-3-4-8-22(15)20(29)27(21(30)24-22)14-25-9-11-26(12-10-25)19-7-6-17(16(2)28)13-18(19)23/h6-7,13,15H,3-5,8-12,14H2,1-2H3,(H,24,30)/p+1/t15-,22+/m0/s1
SMILES: C1CC[C@@H]2[C@@H](C1)CCCN2C(=O)COC(=O)CCC3=NC4=CC=CC=C4S3
InChI: InChI=1S/C21H26N2O3S/c24-20(23-13-5-7-15-6-1-3-9-17(15)23)14-26-21(25)12-11-19-22-16-8-2-4-10-18(16)27-19/h2,4,8,10,15,17H,1,3,5-7,9,11-14H2/t15-,17+/m0/s1
SMILES: C1C=C2[C@@H](C[C@]3(C(=O)N(C(=O)[C@]3([C@H]2C4=C(C=CC(=C4)Br)O)Cl)CBr)Cl)[C@@H]5[C@H]1C(=O)N(C5=O)CCCC(=O)O
InChI: InChI=1S/C25H22Br2Cl2N2O7/c26-10-31-22(37)24(28)9-15-12(19(25(24,29)23(31)38)14-8-11(27)3-6-16(14)32)4-5-13-18(15)21(36)30(20(13)35)7-1-2-17(33)34/h3-4,6,8,13,15,18-19,32H,1-2,5,7,9-10H2,(H,33,34)/t13-,15+,18-,19+,24+,25-/m0/s1
SMILES: C[C@H](C1=CC=CC=C1)NC(=O)N2C3=C(C=C(C=C3)C#CCN4C5=CC=CC=C5N=N4)[C@@]6(C2=O)[C@H]([C@@H]7C(=O)O[C@H]([C@H](N7[C@H]6C8=CC=CC=C8OCCO)C9=CC=CC=C9)C1=CC=CC=C1)C(=O)NCC=C
InChI: InChI=1S/C56H49N7O7/c1-3-31-57-52(65)47-49-53(66)70-50(40-23-11-6-12-24-40)48(39-21-9-5-10-22-39)63(49)51(41-25-13-16-28-46(41)69-34-33-64)56(47)42-35-37(18-17-32-61-45-27-15-14-26-43(45)59-60-61)29-30-44(42)62(54(56)67)55(68)58-36(2)38-19-7-4-8-20-38/h3-16,19-30,35-36,47-51,64H,1,31-34H2,2H3,(H,57,65)(H,58,68)/t36-,47-,48-,49-,50+,51+,56-/m1/s1
SMILES: C1CCOC(C1)OCCOCC2=C3C(=CC(=C2)Br)[C@H]4C=CC[C@H]4O3
InChI: InChI=1S/C19H23BrO4/c20-14-10-13(12-21-8-9-23-18-6-1-2-7-22-18)19-16(11-14)15-4-3-5-17(15)24-19/h3-4,10-11,15,17-18H,1-2,5-9,12H2/t15-,17-,18?/m1/s1
SMILES: CN1C2=C([C@H]3[C@@H]4C=C[C@H](N3CC5=CC=CO5)CC(=O)[C@@H]4C2)C(=O)N(C1=O)C
InChI: InChI=1S/C20H21N3O4/c1-21-15-9-14-13-6-5-11(8-16(14)24)23(10-12-4-3-7-27-12)18(13)17(15)19(25)22(2)20(21)26/h3-7,11,13-14,18H,8-10H2,1-2H3/t11-,13+,14+,18+/m0/s1
SMILES: C[C@]1(CC[C@@H]2[C@@H](C2(C)C)[C@H]3[C@H]1CC[C@]3(C)O)O
InChI: InChI=1S/C15H26O2/c1-13(2)9-5-7-14(3,16)10-6-8-15(4,17)12(10)11(9)13/h9-12,16-17H,5-8H2,1-4H3/t9-,10-,11-,12-,14-,15+/m1/s1
SMILES: C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O)C8=C(N6)C=CC(=C8)N=C(N)NC#N
InChI: InChI=1S/C28H28N6O3/c29-13-31-26(30)32-16-4-5-19-17(10-16)18-11-28(36)21-9-15-3-6-20(35)24-22(15)27(28,25(37-24)23(18)33-19)7-8-34(21)12-14-1-2-14/h3-6,10,14,21,25,33,35-36H,1-2,7-9,11-12H2,(H3,30,31,32)/t21-,25+,27+,28-/m1/s1
SMILES: C[C@]12CC[C@@H]3[C@]4(CCC(C[C@]45C=C[C@@]3([C@@H]1CC[C@]2(CSC6=NC=NN6)O)C(=C5)C(=O)CC7=C(C=CC=C7Cl)F)O)C
InChI: InChI=1S/C32H37ClFN3O3S/c1-28-9-6-19(38)15-30(28)12-13-32(21(16-30)24(39)14-20-22(33)4-3-5-23(20)34)25(28)7-10-29(2)26(32)8-11-31(29,40)17-41-27-35-18-36-37-27/h3-5,12-13,16,18-19,25-26,38,40H,6-11,14-15,17H2,1-2H3,(H,35,36,37)/t19?,25-,26-,28-,29+,30+,31-,32-/m1/s1
SMILES: C[C@@]12[C@@H](C[C@H]3[C@@H]4[C@H](CC=C3[C@@H]1C5=C(C=CC6=CC=CC=C65)O)C(=O)N(C4=O)N(C)C7=C(C=CC(=N7)C(F)(F)F)Cl)C(=O)N(C2=O)C8=CC=CC=C8
InChI: InChI=1S/C38H30ClF3N4O5/c1-37-25(34(49)45(36(37)51)20-9-4-3-5-10-20)18-24-22(31(37)30-21-11-7-6-8-19(21)12-16-27(30)47)13-14-23-29(24)35(50)46(33(23)48)44(2)32-26(39)15-17-28(43-32)38(40,41)42/h3-13,15-17,23-25,29,31,47H,14,18H2,1-2H3/t23-,24+,25-,29-,31+,37+/m0/s1
SMILES: CCCN([C@H]1CC(=NOC(C)(C)C)C2=C[C@@H]([C@H]([C@H]3[C@@H]2[C@@]1(OC4=C3C=C(C=C4)OC5=CC(=C(C=C5)C)C)OCC=C)CCCCO)CCCCO)C(=O)OC6=CC=C(C=C6)[N+](=O)[O-]
InChI: InChI=1S/C49H63N3O10/c1-8-24-51(47(55)60-36-20-17-35(18-21-36)52(56)57)44-31-42(50-62-48(5,6)7)40-29-34(14-10-12-25-53)39(15-11-13-26-54)45-41-30-38(59-37-19-16-32(3)33(4)28-37)22-23-43(41)61-49(44,46(40)45)58-27-9-2/h9,16-23,28-30,34,39,44-46,53-54H,2,8,10-15,24-27,31H2,1,3-7H3/t34-,39+,44-,45+,46+,49+/m0/s1
SMILES: CC(=CCC1=CC2=C(C=C1O)OC[C@H]3[C@H]2OC4=C(C=C(C=C34)O)CC=C(C)C)C
InChI: InChI=1S/C25H28O4/c1-14(2)5-7-16-10-20-23(12-22(16)27)28-13-21-19-11-18(26)9-17(8-6-15(3)4)24(19)29-25(20)21/h5-6,9-12,21,25-27H,7-8,13H2,1-4H3/t21-,25+/m1/s1
SMILES: C1[C@@H]2C[C@@H]([C@H]1C=C2)CNS(=O)(=O)C3=CC=C(C=C3)Br
InChI: InChI=1S/C14H16BrNO2S/c15-13-3-5-14(6-4-13)19(17,18)16-9-12-8-10-1-2-11(12)7-10/h1-6,10-12,16H,7-9H2/t10-,11+,12-/m1/s1
SMILES: COCC1=C(C=CC(=C1)[C@H]2[C@@H]3CCCC=C3C(=C(C2(C#N)C#N)N)C#N)OC
InChI: InChI=1S/C22H22N4O2/c1-27-11-15-9-14(7-8-19(15)28-2)20-17-6-4-3-5-16(17)18(10-23)21(26)22(20,12-24)13-25/h5,7-9,17,20H,3-4,6,11,26H2,1-2H3/t17-,20+/m1/s1
SMILES: CC[C@H](CO[Si](C)(C)C(C)(C)C)/C=C(/C)\[C@@H](C[C@@H](C[C@H](C(C)(C)[C@]1([C@H]([C@H](C[C@H](O1)C[C@@H]([C@H](C(=O)O)OCOC)OC)OC)O[Si](CC)(CC)CC)O)O)OC)O
InChI: InChI=1S/C41H82O13Si2/c1-17-29(26-52-55(15,16)39(6,7)8)21-28(5)32(42)22-30(48-12)25-35(43)40(9,10)41(46)37(54-56(18-2,19-3)20-4)34(50-14)24-31(53-41)23-33(49-13)36(38(44)45)51-27-47-11/h21,29-37,42-43,46H,17-20,22-27H2,1-16H3,(H,44,45)/b28-21-/t29-,30-,31+,32+,33-,34-,35+,36+,37-,41+/m0/s1
SMILES: CC1=CC=C(C=C1)[C@@H]2C[C@H]2C(=O)NNC(=S)NC3=CC(=C(C=C3)F)Cl
InChI: InChI=1S/C18H17ClFN3OS/c1-10-2-4-11(5-3-10)13-9-14(13)17(24)22-23-18(25)21-12-6-7-16(20)15(19)8-12/h2-8,13-14H,9H2,1H3,(H,22,24)(H2,21,23,25)/t13-,14+/m0/s1
SMILES: C[C@H]1CCCC[C@H]1NC(=O)/C(=C/C2=CC(=C(C=C2C)OC)C(C)C)/C#N
InChI: InChI=1S/C22H30N2O2/c1-14(2)19-12-17(16(4)10-21(19)26-5)11-18(13-23)22(25)24-20-9-7-6-8-15(20)3/h10-12,14-15,20H,6-9H2,1-5H3,(H,24,25)/b18-11+/t15-,20+/m0/s1
SMILES: CC(C)(C)OC(=O)N[C@H]1[C@@H]2N(C1=O)[C@H](C(=CS2)/C=C/3\CCN(C3=O)CC4=CC(=CC=C4)OC)C(=O)OC(C5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C38H39N3O7S/c1-38(2,3)48-37(45)39-30-34(43)41-31(36(44)47-32(25-13-7-5-8-14-25)26-15-9-6-10-16-26)28(23-49-35(30)41)21-27-18-19-40(33(27)42)22-24-12-11-17-29(20-24)46-4/h5-17,20-21,23,30-32,35H,18-19,22H2,1-4H3,(H,39,45)/b27-21+/t30-,31-,35-/m1/s1
SMILES: CCCCN1C(=O)[C@@H]2[C@@H](N[C@@]3([C@H]2C1=O)C4=CC=CC=C4NC3=O)CC(=O)N
InChI: InChI=1S/C19H22N4O4/c1-2-3-8-23-16(25)14-12(9-13(20)24)22-19(15(14)17(23)26)10-6-4-5-7-11(10)21-18(19)27/h4-7,12,14-15,22H,2-3,8-9H2,1H3,(H2,20,24)(H,21,27)/t12-,14+,15+,19+/m0/s1
SMILES: C[Si](C)([C@@H]1CC2(C[C@@]3([C@]1(CCCC3)CO)O)OCCO2)C4=CC=CC=C4
InChI: InChI=1S/C21H32O4Si/c1-26(2,17-8-4-3-5-9-17)18-14-21(24-12-13-25-21)15-20(23)11-7-6-10-19(18,20)16-22/h3-5,8-9,18,22-23H,6-7,10-16H2,1-2H3/t18-,19-,20+/m1/s1
SMILES: CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC2=C(OC3=C(C2=O)C(=CC(=C3)OC(=O)C)OC(=O)C)C4=CC=C(C=C4)OC(=O)C)COC(=O)/C=C/C5=CC=C(C=C5)OC(=O)C
InChI: InChI=1S/C44H40O20/c1-21(45)55-30-13-8-28(9-14-30)10-17-36(52)54-20-35-40(59-25(5)49)42(60-26(6)50)43(61-27(7)51)44(63-35)64-41-38(53)37-33(58-24(4)48)18-32(57-23(3)47)19-34(37)62-39(41)29-11-15-31(16-12-29)56-22(2)46/h8-19,35,40,42-44H,20H2,1-7H3/b17-10+/t35-,40-,42+,43-,44+/m1/s1
SMILES: C[C@H]([C@@H]1CC=CC(=O)[C@@H]1C(=O)OC)OCC2=CC=CC=C2
InChI: InChI=1S/C17H20O4/c1-12(21-11-13-7-4-3-5-8-13)14-9-6-10-15(18)16(14)17(19)20-2/h3-8,10,12,14,16H,9,11H2,1-2H3/t12-,14+,16-/m1/s1
SMILES: C[C@H](CCCC(C)C)[C@H]1C[C@@H]([C@@H]2[C@@]1(CC[C@@H]([C@H]2CCOC(=O)C(C)(C)C)O)C)OCOCCOC
InChI: InChI=1S/C29H54O6/c1-20(2)10-9-11-21(3)23-18-25(35-19-33-17-16-32-8)26-22(24(30)12-14-29(23,26)7)13-15-34-27(31)28(4,5)6/h20-26,30H,9-19H2,1-8H3/t21-,22-,23-,24+,25+,26-,29-/m1/s1
SMILES: C1=CC=NC(=C1)S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
InChI: InChI=1S/C11H15NO5S/c13-5-6-8(14)9(15)10(16)11(17-6)18-7-3-1-2-4-12-7/h1-4,6,8-11,13-16H,5H2/t6-,8+,9+,10-,11+/m1/s1
SMILES: C1[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)SC3=CC=CC=C3)OCC4=CC=C(C=C4)Br)OCC5=CC=C(C=C5)Br)O[C@@H](O1)C6=CC=CC=C6
InChI: InChI=1S/C33H30Br2O5S/c34-25-15-11-22(12-16-25)19-36-30-29-28(21-38-32(40-29)24-7-3-1-4-8-24)39-33(41-27-9-5-2-6-10-27)31(30)37-20-23-13-17-26(35)18-14-23/h1-18,28-33H,19-21H2/t28-,29-,30+,31+,32-,33-/m1/s1
SMILES: C1C[C@H]2C[C@@H]1[C@H]([C@H]2C(=O)[O-])C(=O)NCCC3=CC(=CC=C3)Cl
InChI: InChI=1S/C17H20ClNO3/c18-13-3-1-2-10(8-13)6-7-19-16(20)14-11-4-5-12(9-11)15(14)17(21)22/h1-3,8,11-12,14-15H,4-7,9H2,(H,19,20)(H,21,22)/p-1/t11-,12+,14-,15+/m1/s1
SMILES: CCC1=CC=C(C=C1)[C@H]2[C@@H](C(=C)NC(=O)N2)C(=O)NC3=CC=C(C=C3)OC
InChI: InChI=1S/C21H23N3O3/c1-4-14-5-7-15(8-6-14)19-18(13(2)22-21(26)24-19)20(25)23-16-9-11-17(27-3)12-10-16/h5-12,18-19H,2,4H2,1,3H3,(H,23,25)(H2,22,24,26)/t18-,19+/m1/s1
SMILES: CN1C(=O)C2=C(N(N=C2N3C1=N[C@H]4[C@@H]3CCC4)CC5=CC=C(C=C5)S(=O)(=O)C)NC6=CC=CC=C6
InChI: InChI=1S/C25H26N6O3S/c1-29-24(32)21-22(26-17-7-4-3-5-8-17)30(15-16-11-13-18(14-12-16)35(2,33)34)28-23(21)31-20-10-6-9-19(20)27-25(29)31/h3-5,7-8,11-14,19-20,26H,6,9-10,15H2,1-2H3/t19-,20+/m1/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)CN3C(=O)[C@@H]4CCCC[C@H]4C3=O
InChI: InChI=1S/C20H27N3O4S/c1-15-6-8-16(9-7-15)28(26,27)22-12-10-21(11-13-22)14-23-19(24)17-4-2-3-5-18(17)20(23)25/h6-9,17-18H,2-5,10-14H2,1H3/t17-,18-/m1/s1
SMILES: C[C@@H]1CC[C@@H]2[C@@H]1CC3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5CN(C[C@H](O5)C)CC=C
InChI: InChI=1S/C28H41NO5/c1-6-9-29-13-19(5)34-24(14-29)33-16-27-12-21-18(4)7-8-22(21)26(15-30)11-20(27)10-23(17(2)3)28(26,27)25(31)32/h6,10,15,17-22,24H,1,7-9,11-14,16H2,2-5H3,(H,31,32)/t18-,19-,20+,21-,22-,24-,26+,27?,28+/m1/s1
SMILES: C1[C@@H]2[C@]1(C[C@@H]([C@H]2COCC3=CC=CC=C3)OCC4=CC=CC=C4)N5C=CC(=NC5=O)N6C=NC=N6
InChI: InChI=1S/C27H27N5O3/c33-26-30-25(32-19-28-18-29-32)11-12-31(26)27-13-23(27)22(17-34-15-20-7-3-1-4-8-20)24(14-27)35-16-21-9-5-2-6-10-21/h1-12,18-19,22-24H,13-17H2/t22-,23-,24-,27-/m0/s1
SMILES: [3H]C([3H])([3H])C1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)CO)O
InChI: InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/t6-,7+,8+/m0/s1/i1T3
SMILES: C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1[C@H](C[C@@H]3O)OC(=O)C)C)OC(=O)C)C(=C)C(=O)O2
InChI: InChI=1S/C19H26O7/c1-8-6-12-15(9(2)18(23)26-12)17(25-11(4)21)19(5)14(22)7-13(16(8)19)24-10(3)20/h8,12-17,22H,2,6-7H2,1,3-5H3/t8-,12+,13+,14+,15-,16-,17+,19-/m1/s1
SMILES: CCC1=C(SC(=C1C(=O)OC)NC(=O)[C@H]2C[C@@H]3CC[C@H]2C3)C
InChI: InChI=1S/C17H23NO3S/c1-4-12-9(2)22-16(14(12)17(20)21-3)18-15(19)13-8-10-5-6-11(13)7-10/h10-11,13H,4-8H2,1-3H3,(H,18,19)/t10-,11+,13+/m1/s1
SMILES: CC1(OC[C@@H]2[C@@H](O1)[C@H]3[C@@H]([C@@H](O2)OCCCC=C)N(C(=O)O3)C(=O)OCC4=CC=CC=C4)C
InChI: InChI=1S/C23H29NO8/c1-4-5-9-12-27-20-17-19(18-16(30-20)14-29-23(2,3)32-18)31-22(26)24(17)21(25)28-13-15-10-7-6-8-11-15/h4,6-8,10-11,16-20H,1,5,9,12-14H2,2-3H3/t16-,17+,18-,19-,20-/m1/s1
SMILES: COC1=C(C=C(C=C1)[C@H]2C3=CC[C@H]4[C@@H]([C@@H]3C[C@@H]5[C@]2(C(=O)N(C5=O)NC6=CC=C(C=C6)F)C7=CC=C(C=C7)Cl)C(=O)N(C4=O)C8=CC=C(C=C8)I)O
InChI: InChI=1S/C39H30ClFIN3O6/c1-51-32-17-2-20(18-31(32)46)34-27-15-16-28-33(37(49)44(35(28)47)26-13-9-24(42)10-14-26)29(27)19-30-36(48)45(43-25-11-7-23(41)8-12-25)38(50)39(30,34)21-3-5-22(40)6-4-21/h2-15,17-18,28-30,33-34,43,46H,16,19H2,1H3/t28-,29+,30-,33-,34-,39+/m0/s1
SMILES: C[C@H]1CC[C@@H]([C@H](C1)OC[C@@H](C[NH2+]C2CCCC2)O)C(C)C
InChI: InChI=1S/C18H35NO2/c1-13(2)17-9-8-14(3)10-18(17)21-12-16(20)11-19-15-6-4-5-7-15/h13-20H,4-12H2,1-3H3/p+1/t14-,16+,17+,18-/m0/s1
SMILES: CC(=O)O[C@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@]([C@@H]2COC3=CC4=C(C=C3)C=CC(=O)O4)(C)O)C
InChI: InChI=1S/C26H34O6/c1-16(27)31-22-11-12-25(4)20(24(22,2)3)10-13-26(5,29)21(25)15-30-18-8-6-17-7-9-23(28)32-19(17)14-18/h6-9,14,20-22,29H,10-13,15H2,1-5H3/t20-,21-,22+,25+,26-/m1/s1
SMILES: C1CC[C@]23[C@H](C1)C([C@]([C@H](O2)C4=CN=CC=C4)(C(=N)O3)C#N)(C#N)C#N
InChI: InChI=1S/C18H15N5O2/c19-9-16(10-20)13-5-1-2-6-18(13)24-14(12-4-3-7-23-8-12)17(16,11-21)15(22)25-18/h3-4,7-8,13-14,22H,1-2,5-6H2/t13-,14-,17-,18+/m1/s1
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCC=C
InChI: InChI=1S/C23H32O2/c1-3-4-5-6-15-13-16-14-17(24)7-8-18(16)19-11-12-23(2)20(22(15)19)9-10-21(23)25/h3,7-8,14-15,19-22,24-25H,1,4-6,9-13H2,2H3/t15-,19-,20+,21+,22-,23+/m1/s1
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O)O
InChI: InChI=1S/C18H32O16/c19-1-4-7(21)10(24)13(27)16(31-4)30-3-6-9(23)12(26)15(29)18(33-6)34-17-14(28)11(25)8(22)5(2-20)32-17/h4-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-,15-,16+,17-,18-/m1/s1
SMILES: CC(C)(C)OC(=O)CN[C@H]1CC[C@]2(C3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3C)OC
InChI: InChI=1S/C24H34N2O5/c1-22(2,3)31-18(28)13-25-15-8-9-24(29-5)17-12-14-6-7-16(27)20-19(14)23(24,21(15)30-20)10-11-26(17)4/h6-7,15,17,21,25,27H,8-13H2,1-5H3/t15-,17?,21-,23-,24+/m0/s1
SMILES: C[C@@H]1CC(=C[C@@H]([C@@H]1CN(CC2=CC=CO2)C(=O)C)C)C
InChI: InChI=1S/C17H25NO2/c1-12-8-13(2)17(14(3)9-12)11-18(15(4)19)10-16-6-5-7-20-16/h5-8,13-14,17H,9-11H2,1-4H3/t13-,14+,17-/m0/s1
SMILES: C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CCC(=O)N3CCSC3=NCCC4=CC=CC=C4
InChI: InChI=1S/C22H27N3O3S/c26-19(11-13-25-20(27)17-8-4-5-9-18(17)21(25)28)24-14-15-29-22(24)23-12-10-16-6-2-1-3-7-16/h1-3,6-7,17-18H,4-5,8-15H2/t17-,18+
SMILES: C1CC[C@@H]2[C@@H](C1)CCCN2C(=O)C3=CC4=C(C=C3)C(=O)N5CCCC5=N4
InChI: InChI=1S/C21H25N3O2/c25-20(23-11-3-6-14-5-1-2-7-18(14)23)15-9-10-16-17(13-15)22-19-8-4-12-24(19)21(16)26/h9-10,13-14,18H,1-8,11-12H2/t14-,18+/m0/s1
SMILES: CC(C)[C@@]1(CC[C@@]2([C@@H]1[C@@H](C[C@@]3([C@@H](C2)O3)C)OC(=O)C4=CC(=C(C=C4)OC)O)C)O
InChI: InChI=1S/C23H32O6/c1-13(2)23(26)9-8-21(3)12-18-22(4,29-18)11-17(19(21)23)28-20(25)14-6-7-16(27-5)15(24)10-14/h6-7,10,13,17-19,24,26H,8-9,11-12H2,1-5H3/t17-,18-,19+,21+,22-,23-/m1/s1
SMILES: CCC1=CC(=O)OC2=C1C=CC(=C2C)O[C@H](C)C(=O)N3CC[C@@]4(CCCC[C@@H]4C3)O
InChI: InChI=1S/C24H31NO5/c1-4-17-13-21(26)30-22-15(2)20(9-8-19(17)22)29-16(3)23(27)25-12-11-24(28)10-6-5-7-18(24)14-25/h8-9,13,16,18,28H,4-7,10-12,14H2,1-3H3/t16-,18-,24-/m1/s1
SMILES: C[C@H]1CC(=C[C@@H]([C@@H]1CN(CC[N+]2(CCN(CC2)C(=O)C)C)C(=O)C)C)C
InChI: InChI=1S/C21H38N3O2/c1-16-13-17(2)21(18(3)14-16)15-23(20(5)26)9-12-24(6)10-7-22(8-11-24)19(4)25/h13,17-18,21H,7-12,14-15H2,1-6H3/q+1/t17-,18-,21-/m0/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)C6CCN(CC6)CC7=CC=CC=C7
InChI: InChI=1S/C37H38N2O6/c1-22-19-31(41)34-30(35(22)42)20-29-27(32(34)24-7-9-26(10-8-24)45-18-17-40)11-12-28-33(29)37(44)39(36(28)43)25-13-15-38(16-14-25)21-23-5-3-2-4-6-23/h2-11,19,25,28-29,32-33,40H,12-18,20-21H2,1H3/t28-,29+,32-,33-/m0/s1
SMILES: C[C@@H](C(=O)NC1=CC=C(C=C1)C#N)[NH+]2CC[C@@H]3CCCC[C@@H]3C2
InChI: InChI=1S/C19H25N3O/c1-14(19(23)21-18-8-6-15(12-20)7-9-18)22-11-10-16-4-2-3-5-17(16)13-22/h6-9,14,16-17H,2-5,10-11,13H2,1H3,(H,21,23)/p+1/t14-,16-,17+/m0/s1
SMILES: CCOC(=O)[C@@H]1CC2=CC(=C(C(=C2[C@@H]([C@H]1C(=O)OCC)C3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC
InChI: InChI=1S/C28H36O10/c1-9-37-27(29)17-11-15-12-20(33-5)25(35-7)26(36-8)22(15)21(23(17)28(30)38-10-2)16-13-18(31-3)24(34-6)19(14-16)32-4/h12-14,17,21,23H,9-11H2,1-8H3/t17-,21+,23+/m1/s1
SMILES: C[C@]12CCCCC1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4C(=O)NOC)C
InChI: InChI=1S/C21H33NO2/c1-20-12-5-4-6-14(20)7-8-15-16-9-10-18(19(23)22-24-3)21(16,2)13-11-17(15)20/h10,14-17H,4-9,11-13H2,1-3H3,(H,22,23)/t14?,15-,16-,17-,20-,21-/m0/s1
SMILES: CC1=CC=C(O1)/C=C\2/C[C@H]3[C@@H]4CC=C5C[C@@H](CC[C@@]5([C@@H]4CC[C@@]3([C@@H]2O)C)C)O
InChI: InChI=1S/C25H34O3/c1-15-4-6-19(28-15)12-16-13-22-20-7-5-17-14-18(26)8-10-24(17,2)21(20)9-11-25(22,3)23(16)27/h4-6,12,18,20-23,26-27H,7-11,13-14H2,1-3H3/b16-12-/t18-,20-,21-,22+,23-,24+,25+/m1/s1
SMILES: C[C@@H](CC(C)([N+](=O)[O-])SC1=CC=CC=N1)[C@H]2C[C@@H]3[C@@H]4CC[C@]([C@@H]3O2)(C4(C)C)C
InChI: InChI=1S/C22H32N2O3S/c1-14(13-22(5,24(25)26)28-18-8-6-7-11-23-18)17-12-15-16-9-10-21(4,19(15)27-17)20(16,2)3/h6-8,11,14-17,19H,9-10,12-13H2,1-5H3/t14-,15+,16-,17+,19+,21+,22?/m0/s1
SMILES: CC(C)CCC[C@@H](COS(=O)(=O)O)[C@H]1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)O)C)C
InChI: InChI=1S/C27H48O8S2/c1-18(2)6-5-7-19(17-34-36(28,29)30)23-10-11-24-22-9-8-20-16-21(35-37(31,32)33)12-14-26(20,3)25(22)13-15-27(23,24)4/h18-25H,5-17H2,1-4H3,(H,28,29,30)(H,31,32,33)/t19-,20-,21+,22?,23+,24?,25?,26-,27+/m0/s1
SMILES: CC(C)C[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C(F)(F)F)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI: InChI=1S/C39H46F3N5O9S/c1-8-24-20-38(24,35(50)46-57(52,53)39(40,41)42)45-33(48)31-18-26(21-47(31)34(49)30(16-22(2)3)44-36(51)56-37(4,5)6)55-32-19-28(23-12-10-9-11-13-23)43-29-17-25(54-7)14-15-27(29)32/h8-15,17,19,22,24,26,30-31H,1,16,18,20-21H2,2-7H3,(H,44,51)(H,45,48)(H,46,50)/t24-,26-,30+,31+,38-/m1/s1
SMILES: C[C@]12CC[C@@H]3[C@]4(CCC(C[C@]45C=C[C@@]3([C@@H]1CC[C@]2(CN(CC6=C(C=C(C=C6)OC)OC)S(=O)(=O)C)O)C(=C5)C(=O)C7=CC=C(O7)C8=C(C=CC(=C8)C(F)(F)F)Cl)O)C
InChI: InChI=1S/C44H49ClF3NO8S/c1-39-15-12-28(50)22-41(39)18-19-43(31(23-41)38(51)34-11-10-33(57-34)30-20-27(44(46,47)48)7-9-32(30)45)36(39)13-16-40(2)37(43)14-17-42(40,52)25-49(58(5,53)54)24-26-6-8-29(55-3)21-35(26)56-4/h6-11,18-21,23,28,36-37,50,52H,12-17,22,24-25H2,1-5H3/t28?,36-,37-,39-,40+,41+,42-,43-/m1/s1
SMILES: C1=CC=C(C=C1)[C@]2([C@H]([C@@H](NC(=O)N2)C3=CC=CC=C3F)C(=O)C(F)(F)F)O
InChI: InChI=1S/C18H14F4N2O3/c19-12-9-5-4-8-11(12)14-13(15(25)18(20,21)22)17(27,24-16(26)23-14)10-6-2-1-3-7-10/h1-9,13-14,27H,(H2,23,24,26)/t13-,14+,17-/m1/s1
SMILES: C[C@H]1CCC[C@@H]([C@H]1C)N2C(=O)[C@](NC2=O)(C(F)(F)F)NC(=O)C3=C(C(=C(C=C3)OC)OC)OC
InChI: InChI=1S/C22H28F3N3O6/c1-11-7-6-8-14(12(11)2)28-19(30)21(22(23,24)25,27-20(28)31)26-18(29)13-9-10-15(32-3)17(34-5)16(13)33-4/h9-12,14H,6-8H2,1-5H3,(H,26,29)(H,27,31)/t11-,12-,14-,21-/m0/s1
SMILES: B(C1=CC(=CC=C1)N2C(=O)[C@H]3CC=C4[C@H]([C@H]3C2=O)C[C@H]5C(=O)N(C(=O)[C@]5([C@H]4C6=C(C(=CC=C6)OC)O)C)C7=CC=CC=C7)(O)O
InChI: InChI=1S/C34H31BN2O8/c1-34-25(31(40)37(33(34)42)19-9-4-3-5-10-19)17-24-21(28(34)23-12-7-13-26(45-2)29(23)38)14-15-22-27(24)32(41)36(30(22)39)20-11-6-8-18(16-20)35(43)44/h3-14,16,22,24-25,27-28,38,43-44H,15,17H2,1-2H3/t22-,24+,25-,27-,28+,34+/m0/s1
SMILES: C[C@H]1[C@@H](OC2=C(C1=O)C(=O)C(C(=C2C(CC(=O)O)C3=CC=CC=C3)O)(CC=C(C)C)CC(CCC(=C)C)C=C(C)C)C
InChI: InChI=1S/C36H46O6/c1-21(2)14-15-26(18-23(5)6)20-36(17-16-22(3)4)34(40)30(28(19-29(37)38)27-12-10-9-11-13-27)33-31(35(36)41)32(39)24(7)25(8)42-33/h9-13,16,18,24-26,28,40H,1,14-15,17,19-20H2,2-8H3,(H,37,38)/t24-,25-,26?,28?,36?/m0/s1
SMILES: C1[C@@H]2[C@H](C3=CC=CC=C31)N=C(O2)C4=CC=CC=C4P(C5=CC=CC=C5)C6=CC=CC=C6
InChI: InChI=1S/C28H22NOP/c1-3-12-21(13-4-1)31(22-14-5-2-6-15-22)26-18-10-9-17-24(26)28-29-27-23-16-8-7-11-20(23)19-25(27)30-28/h1-18,25,27H,19H2/t25-,27+/m1/s1
SMILES: [2H]C([2H])(C=C)[N@@+]12CCC[C@@H]1C3=CC=CC=C3C(=C2)C4=CC=C(C=C4)SC
InChI: InChI=1S/C22H24NS/c1-3-14-23-15-6-9-22(23)20-8-5-4-7-19(20)21(16-23)17-10-12-18(24-2)13-11-17/h3-5,7-8,10-13,16,22H,1,6,9,14-15H2,2H3/q+1/t22-,23+/m1/s1/i14D2
SMILES: C[C@@H]1[C@@H](OP(=S)(O1)[C@@H](C2=CC=CC=C2)NC3=CC=CC=C3)C
InChI: InChI=1S/C17H20NO2PS/c1-13-14(2)20-21(22,19-13)17(15-9-5-3-6-10-15)18-16-11-7-4-8-12-16/h3-14,17-18H,1-2H3/t13-,14+,17-,21?/m0/s1
SMILES: C/C=C(\C)/[C@@H]1[C@H](C[C@H]([C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C/4\COC5[C@@]4([C@@H](C=C([C@H]5O)COC(=O)C=C(C)C)C(=O)O3)O)C)\C)O)C
InChI: InChI=1S/C39H54O10/c1-8-25(6)35-26(7)16-32(40)38(49-35)19-30-18-29(48-38)13-12-24(5)15-23(4)10-9-11-28-21-46-36-34(42)27(20-45-33(41)14-22(2)3)17-31(37(43)47-30)39(28,36)44/h8-12,14,17,23,26,29-32,34-36,40,42,44H,13,15-16,18-21H2,1-7H3/b10-9+,24-12+,25-8+,28-11+/t23-,26-,29+,30-,31-,32+,34+,35+,36?,38-,39+/m0/s1
SMILES: C1=CC(=CC(=C1)N2C(=O)[C@H]3[C@H](N(O[C@H]3C2=O)C4=CC=C(C=C4)Cl)C5=CC=CS5)C(F)(F)F
InChI: InChI=1S/C22H14ClF3N2O3S/c23-13-6-8-14(9-7-13)28-18(16-5-2-10-32-16)17-19(31-28)21(30)27(20(17)29)15-4-1-3-12(11-15)22(24,25)26/h1-11,17-19H/t17-,18+,19+/m0/s1
SMILES: COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)NC(=O)C6=CC(=CC=C6)N
InChI: InChI=1S/C28H26N2O8/c1-34-21-7-14(8-22(35-2)26(21)31)23-16-9-19-20(38-12-37-19)10-17(16)25(18-11-36-28(33)24(18)23)30-27(32)13-4-3-5-15(29)6-13/h3-10,18,23-25,31H,11-12,29H2,1-2H3,(H,30,32)/t18-,23+,24-,25+/m0/s1
SMILES: C[C@]12CCCC(=C)[C@H]1C[C@H]3[C@@H](C2)OC(=O)[C@H]3C[NH+](CC4=CC=CC=C4)CC5=CC=CC=C5
InChI: InChI=1S/C29H35NO2/c1-21-10-9-15-29(2)17-27-24(16-26(21)29)25(28(31)32-27)20-30(18-22-11-5-3-6-12-22)19-23-13-7-4-8-14-23/h3-8,11-14,24-27H,1,9-10,15-20H2,2H3/p+1/t24-,25+,26-,27-,29-/m1/s1
SMILES: CCCOC(=O)[C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)C4=CC=C(C=C4)C)O2
InChI: InChI=1S/C19H21NO4/c1-3-10-23-18(22)15-14-8-9-19(24-14)11-20(17(21)16(15)19)13-6-4-12(2)5-7-13/h4-9,14-16H,3,10-11H2,1-2H3/t14-,15-,16+,19-/m1/s1
SMILES: CCO[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)C2=COC3=CC=CC=C3C2=O)CCOCCOCCO
InChI: InChI=1S/C23H28O9/c1-2-30-23-15(7-9-28-11-12-29-10-8-24)17(13-20(32-23)22(26)27)18-14-31-19-6-4-3-5-16(19)21(18)25/h3-6,13-15,17,23-24H,2,7-12H2,1H3,(H,26,27)/t15-,17+,23-/m1/s1