EdisonScientific/glyph-datasets huggingface dataset:
SMILES: CC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)O/C=C/C=C)COCC2=CC=CC=C2
InChI: InChI=1S/C23H28O9/c1-5-6-12-28-23-22(31-17(4)26)21(30-16(3)25)20(29-15(2)24)19(32-23)14-27-13-18-10-8-7-9-11-18/h5-12,19-23H,1,13-14H2,2-4H3/b12-6+/t19-,20-,21+,22-,23-/m1/s1
SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N(C)[C@H]2CC(=NOC(C)(C)C)C3=C[C@@H]([C@H]([C@H]4[C@@H]3[C@@]2(OC5=C4C=C(C=C5)OCCN6CC6)OCC=C)CCCCO)CCCCO
InChI: InChI=1S/C44H62N4O9S/c1-7-25-55-44-40(47(6)58(52,53)34-17-14-32(15-18-34)45-30(2)51)29-38(46-57-43(3,4)5)36-27-31(12-8-10-23-49)35(13-9-11-24-50)41(42(36)44)37-28-33(16-19-39(37)56-44)54-26-22-48-20-21-48/h7,14-19,27-28,31,35,40-42,49-50H,1,8-13,20-26,29H2,2-6H3,(H,45,51)/t31-,35+,40-,41+,42+,44+/m0/s1
SMILES: C[C@@H]([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O)OS(=O)(=O)O
InChI: InChI=1S/C21H36O6S/c1-13(27-28(24,25)26)21(23)11-8-18-16-5-4-14-12-15(22)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-23H,4-12H2,1-3H3,(H,24,25,26)/t13-,14+,15+,16+,17-,18-,19-,20-,21-/m0/s1
SMILES: CC1=C(C[C@H]([C@@H](C1)C(=O)NC2=CC=CC=C2OC)C(=O)O)C
InChI: InChI=1S/C17H21NO4/c1-10-8-12(13(17(20)21)9-11(10)2)16(19)18-14-6-4-5-7-15(14)22-3/h4-7,12-13H,8-9H2,1-3H3,(H,18,19)(H,20,21)/t12-,13-/m1/s1
SMILES: C1[C@@H]([C@H]([C@@H]([C@H](N1CCCCCCCC(F)(F)F)CO)O)O)O
InChI: InChI=1S/C14H26F3NO4/c15-14(16,17)6-4-2-1-3-5-7-18-8-11(20)13(22)12(21)10(18)9-19/h10-13,19-22H,1-9H2/t10-,11+,12-,13-/m1/s1
SMILES: CC(C)(C)ON=C1C[C@@H]([C@@]2([C@@H]3C1=C[C@@H]([C@H]([C@@H]3C4=C(O2)C=CC(=C4)OCCN5CC5)CCCCO)CCCCO)OCC=C)N(CC6=CC7=C(C=C6)OCO7)C(=O)CCC8CCCC8
InChI: InChI=1S/C51H71N3O9/c1-5-27-61-51-46(54(47(57)21-17-35-12-6-7-13-35)33-36-16-19-44-45(29-36)60-34-59-44)32-42(52-63-50(2,3)4)40-30-37(14-8-10-25-55)39(15-9-11-26-56)48(49(40)51)41-31-38(18-20-43(41)62-51)58-28-24-53-22-23-53/h5,16,18-20,29-31,35,37,39,46,48-49,55-56H,1,6-15,17,21-28,32-34H2,2-4H3/t37-,39+,46-,48+,49+,51+/m0/s1
SMILES: CN1CCN(CC1)CCCN([C@@H]2CC[C@]3([C@@H]2C3)C4=CC=CC(=C4)C#N)C5=NC6=CC(=C(C=C6N5)F)Cl
InChI: InChI=1S/C28H32ClFN6/c1-34-10-12-35(13-11-34)8-3-9-36(27-32-24-15-22(29)23(30)16-25(24)33-27)26-6-7-28(17-21(26)28)20-5-2-4-19(14-20)18-31/h2,4-5,14-16,21,26H,3,6-13,17H2,1H3,(H,32,33)/t21-,26-,28-/m1/s1
SMILES: CCOC1=CC=C(C=C1)N2C(=O)[C@H]3[C@H](N4CCCN4[C@@H]3C2=O)C5=C(C=C(C=C5)Cl)Cl
InChI: InChI=1S/C22H21Cl2N3O3/c1-2-30-15-7-5-14(6-8-15)27-21(28)18-19(16-9-4-13(23)12-17(16)24)25-10-3-11-26(25)20(18)22(27)29/h4-9,12,18-20H,2-3,10-11H2,1H3/t18-,19+,20-/m0/s1
SMILES: CN1C(=O)[C@@]2(CC=C([C@@H]([C@@]2(C1=O)Cl)C3=CC(=C(C=C3)O)OC)C=C)Cl
InChI: InChI=1S/C18H17Cl2NO4/c1-4-10-7-8-17(19)15(23)21(2)16(24)18(17,20)14(10)11-5-6-12(22)13(9-11)25-3/h4-7,9,14,22H,1,8H2,2-3H3/t14-,17-,18+/m1/s1
SMILES: CC(=O)O[C@@H]1[C@H]([C@@H](O[C@H]([C@H]1OC(=O)C)Br)C(=O)OC)OC(=O)C
InChI: InChI=1S/C13H17BrO9/c1-5(15)20-8-9(21-6(2)16)11(13(18)19-4)23-12(14)10(8)22-7(3)17/h8-12H,1-4H3/t8-,9-,10+,11-,12-/m1/s1
SMILES: CC(=CCCC1=C[C@H]([C@@]2([C@H](C1)C(=O)C=CC2=O)C(=O)C)OC(=O)C)C
InChI: InChI=1S/C20H24O5/c1-12(2)6-5-7-15-10-16-17(23)8-9-18(24)20(16,13(3)21)19(11-15)25-14(4)22/h6,8-9,11,16,19H,5,7,10H2,1-4H3/t16-,19-,20-/m1/s1
SMILES: C[C@H]1CCCC[C@@H]1NC(=O)NC(=O)COC(=O)C2=CC(=C(C=C2)C)F
InChI: InChI=1S/C18H23FN2O4/c1-11-7-8-13(9-14(11)19)17(23)25-10-16(22)21-18(24)20-15-6-4-3-5-12(15)2/h7-9,12,15H,3-6,10H2,1-2H3,(H2,20,21,22,24)/t12-,15-/m0/s1
SMILES: CC(C)(C)OC(=O)[C@H]1C[C@@H]([C@@H]([C@H](O1)[C@@H](CO)O)O)O
InChI: InChI=1S/C12H22O7/c1-12(2,3)19-11(17)8-4-6(14)9(16)10(18-8)7(15)5-13/h6-10,13-16H,4-5H2,1-3H3/t6-,7+,8+,9-,10+/m0/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)NC(=O)OCC5=CC=CC=C5
InChI: InChI=1S/C27H29N6O10P/c28-23-20-24(30-14-29-23)33(15-31-20)25-22(35)21(34)19(42-25)13-41-44(38,39)43-26(36)18(11-16-7-3-1-4-8-16)32-27(37)40-12-17-9-5-2-6-10-17/h1-10,14-15,18-19,21-22,25,34-35H,11-13H2,(H,32,37)(H,38,39)(H2,28,29,30)/t18-,19+,21+,22+,25+/m0/s1
SMILES: CN1C=CC=C1C(=O)N2CC[C@@H]([C@H]2C(=O)N[C@H](CC3=CC=CC=C3)C(=O)N)NC(=O)NC4CCCCC4
InChI: InChI=1S/C27H36N6O4/c1-32-15-8-13-22(32)26(36)33-16-14-20(31-27(37)29-19-11-6-3-7-12-19)23(33)25(35)30-21(24(28)34)17-18-9-4-2-5-10-18/h2,4-5,8-10,13,15,19-21,23H,3,6-7,11-12,14,16-17H2,1H3,(H2,28,34)(H,30,35)(H2,29,31,37)/t20-,21+,23-/m0/s1
SMILES: CC(C)OC1=C(C=CC(=C1)OC)C2=N[C@@H]([C@@H](N2C(=O)N3CCN(CC3)C(=O)N)C4=CC=C(C=C4)Cl)C5=CC=C(C=C5)Cl
InChI: InChI=1S/C31H33Cl2N5O4/c1-19(2)42-26-18-24(41-3)12-13-25(26)29-35-27(20-4-8-22(32)9-5-20)28(21-6-10-23(33)11-7-21)38(29)31(40)37-16-14-36(15-17-37)30(34)39/h4-13,18-19,27-28H,14-17H2,1-3H3,(H2,34,39)/t27-,28+/m1/s1
SMILES: CCCCCCCCCCC[C@@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)OS(=O)(=O)O)OC(=O)CCCCCCCCC2=CC=CC=C2)OC(=O)CCCCCCCCC3=CC=CC=C3
InChI: InChI=1S/C50H79NO12S/c1-2-3-4-5-6-7-8-15-26-35-42(60-45(54)36-27-16-11-9-13-20-29-40-31-22-18-23-32-40)38-44(53)51-47-49(48(63-64(57,58)59)43(39-52)61-50(47)56)62-46(55)37-28-17-12-10-14-21-30-41-33-24-19-25-34-41/h18-19,22-25,31-34,42-43,47-50,52,56H,2-17,20-21,26-30,35-39H2,1H3,(H,51,53)(H,57,58,59)/t42-,43+,47+,48+,49+,50?/m0/s1
SMILES: CC(=O)OC[C@@]1(C[C@@H]1[Sn](C)(C)C)C2=CC=C(C=C2)Cl
InChI: InChI=1S/C12H12ClO2.3CH3.Sn/c1-9(14)15-8-12(6-7-12)10-2-4-11(13)5-3-10;;;;/h2-6H,7-8H2,1H3;3*1H3;/t12-;;;;/m1..../s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=S)NC2=CC=CC(=C2)C3=NN=C4N3CCCCC4
InChI: InChI=1S/C21H29N5S/c1-15-8-4-5-11-18(15)23-21(27)22-17-10-7-9-16(14-17)20-25-24-19-12-3-2-6-13-26(19)20/h7,9-10,14-15,18H,2-6,8,11-13H2,1H3,(H2,22,23,27)/t15-,18+/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)CNC(=O)[C@@H](CC5=CC=CC=C5)NS(=O)(=O)C6=CC=C(C=C6)C)CN7CCOCC7
InChI: InChI=1S/C46H51N3O7S/c1-32-14-20-41(21-15-32)57(52,53)48-42(27-34-8-4-3-5-9-34)45(51)47-29-36-10-6-11-38(26-36)39-12-7-13-40(28-39)46-55-43(30-49-22-24-54-25-23-49)33(2)44(56-46)37-18-16-35(31-50)17-19-37/h3-21,26,28,33,42-44,46,48,50H,22-25,27,29-31H2,1-2H3,(H,47,51)/t33-,42-,43+,44+,46+/m1/s1
SMILES: CC1=C2C[C@@H]3[C@@]45CO[C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C6=CC=CC=C6)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O)C)O)O)C(=O)OC
InChI: InChI=1S/C28H28O11/c1-12-14-9-16-27-11-37-28(25(35)36-3,22(32)18(31)20(27)26(14,2)10-15(29)17(12)30)21(27)19(24(34)38-16)39-23(33)13-7-5-4-6-8-13/h4-8,10,16,18-22,29,31-32H,9,11H2,1-3H3/t16-,18-,19-,20-,21-,22+,26+,27-,28-/m1/s1
SMILES: C[C@H]1C[C@@H]1C(=O)OCC(=O)NC2=NC(=CS2)C3=CC=C(C=C3)F
InChI: InChI=1S/C16H15FN2O3S/c1-9-6-12(9)15(21)22-7-14(20)19-16-18-13(8-23-16)10-2-4-11(17)5-3-10/h2-5,8-9,12H,6-7H2,1H3,(H,18,19,20)/t9-,12-/m0/s1
SMILES: CC(=O)O[C@H]1CC[C@@]2([C@@H]3CC[C@@]4([C@H]([C@@H]3CC=C2C1)CC[C@H]4[C@]5(CCC(O5)(C6=CC=CC=C6)C7=CC=CC=C7)C)C)C
InChI: InChI=1S/C38H48O3/c1-26(39)40-30-19-21-35(2)29(25-30)15-16-31-32-17-18-34(36(32,3)22-20-33(31)35)37(4)23-24-38(41-37,27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-15,30-34H,16-25H2,1-4H3/t30-,31-,32-,33+,34+,35-,36+,37+/m0/s1
SMILES: C[C@H]1CN([C@H]([C@@H](O1)C)C(=O)NO)S(=O)(=O)C2=CC=C(C=C2)OCC3=CN=CC=C3
InChI: InChI=1S/C19H23N3O6S/c1-13-11-22(18(14(2)28-13)19(23)21-24)29(25,26)17-7-5-16(6-8-17)27-12-15-4-3-9-20-10-15/h3-10,13-14,18,24H,11-12H2,1-2H3,(H,21,23)/t13-,14-,18+/m0/s1
SMILES: COCNC(=O)[C@@H]1[C@H]2CCC(N2CCCN(CCS)CC(=O)NCCS)C[C@H]1C3=CC(=C(C=C3)Cl)Cl
InChI: InChI=1S/C25H38Cl2N4O3S2/c1-34-16-29-25(33)24-19(17-3-5-20(26)21(27)13-17)14-18-4-6-22(24)31(18)9-2-8-30(10-12-36)15-23(32)28-7-11-35/h3,5,13,18-19,22,24,35-36H,2,4,6-12,14-16H2,1H3,(H,28,32)(H,29,33)/t18?,19-,22+,24-/m0/s1
SMILES: CCCCCOC(=O)[C@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)C4CCCCC4)O2
InChI: InChI=1S/C20H29NO4/c1-2-3-7-12-24-19(23)16-15-10-11-20(25-15)13-21(18(22)17(16)20)14-8-5-4-6-9-14/h10-11,14-17H,2-9,12-13H2,1H3/t15-,16+,17+,20-/m1/s1
SMILES: CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2OC(=O)C)(C(=O)OC)O)N(C5=C4C=C(C(=C5)OC)C6=CC=C(C=C6)C)C
InChI: InChI=1S/C32H38N2O6/c1-7-30-13-8-15-34-16-14-31(26(30)34)23-17-22(21-11-9-19(2)10-12-21)25(38-5)18-24(23)33(4)27(31)32(37,29(36)39-6)28(30)40-20(3)35/h8-13,17-18,26-28,37H,7,14-16H2,1-6H3/t26-,27+,28+,30+,31+,32-/m0/s1
SMILES: CC(C)N(C(C)C)P(OCCC#N)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C#CCCCCCCNC(=O)C(F)(F)F)OC(=O)C3=CC=CC=C3
InChI: InChI=1S/C35H45F3N5O8P/c1-24(2)43(25(3)4)52(48-20-14-18-39)49-23-29-28(51-32(45)26-15-11-9-12-16-26)21-30(50-29)42-22-27(31(44)41-34(42)47)17-10-7-5-6-8-13-19-40-33(46)35(36,37)38/h9,11-12,15-16,22,24-25,28-30H,5-8,13-14,19-21,23H2,1-4H3,(H,40,46)(H,41,44,47)/t28-,29+,30+,52?/m0/s1
SMILES: CC1(O[C@H]2CN([C@@H]([C@H]2O1)C(=O)OCC=C)C(=O)[C@H](CC3=CC=C(C=C3)OC(C)(C)C)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46)C
InChI: InChI=1S/C39H44N2O8/c1-7-20-45-36(43)33-34-32(48-39(5,6)49-34)22-41(33)35(42)31(21-24-16-18-25(19-17-24)47-38(2,3)4)40-37(44)46-23-30-28-14-10-8-12-26(28)27-13-9-11-15-29(27)30/h7-19,30-34H,1,20-23H2,2-6H3,(H,40,44)/t31-,32-,33-,34-/m0/s1
SMILES: C1=CC=C(C=C1)[C@H]2[C@H](OC(=O)N2C(=O)C3=CC=CC=C3)C4=CC=CC=C4
InChI: InChI=1S/C22H17NO3/c24-21(18-14-8-3-9-15-18)23-19(16-10-4-1-5-11-16)20(26-22(23)25)17-12-6-2-7-13-17/h1-15,19-20H/t19-,20+/m0/s1
SMILES: CC(C)C1=CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C=O)C
InChI: InChI=1S/C20H30O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,12-14,17-18H,5,7-11H2,1-4H3/t17-,18-,19-,20+/m0/s1
SMILES: CC1=CC2=C(C(=C1)Cl)NC(=O)[C@]23[C@H]4[C@@H]([C@H]([NH2+]3)CC(=O)N)C(=O)N(C4=O)CC5=CC=C(C=C5)F
InChI: InChI=1S/C23H20ClFN4O4/c1-10-6-13-19(14(24)7-10)27-22(33)23(13)18-17(15(28-23)8-16(26)30)20(31)29(21(18)32)9-11-2-4-12(25)5-3-11/h2-7,15,17-18,28H,8-9H2,1H3,(H2,26,30)(H,27,33)/p+1/t15-,17-,18+,23-/m1/s1
SMILES: C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)COC(=O)COC2=CC=C(C=C2)Cl
InChI: InChI=1S/C18H24ClNO4/c1-12-4-3-5-16(13(12)2)20-17(21)10-24-18(22)11-23-15-8-6-14(19)7-9-15/h6-9,12-13,16H,3-5,10-11H2,1-2H3,(H,20,21)/t12-,13+,16+/m0/s1
SMILES: C1CCN(C1)CCOC2=CC3=C(C=C2)[C@@]4([C@@H](C[C@H]([C@@]4(O3)C5=CC=C(C=C5)Cl)C6=CC=CC=C6)N)O
InChI: InChI=1S/C29H31ClN2O3/c30-22-10-8-21(9-11-22)29-25(20-6-2-1-3-7-20)19-27(31)28(29,33)24-13-12-23(18-26(24)35-29)34-17-16-32-14-4-5-15-32/h1-3,6-13,18,25,27,33H,4-5,14-17,19,31H2/t25-,27+,28-,29-/m0/s1
SMILES: CC[Si](CC)(CC)O[C@]12CC[C@H]([C@]13C[C@@H]3[C@@H](CC[C@@H]2C)O)OCOC
InChI: InChI=1S/C20H38O4Si/c1-6-25(7-2,8-3)24-20-12-11-18(23-14-22-5)19(20)13-16(19)17(21)10-9-15(20)4/h15-18,21H,6-14H2,1-5H3/t15-,16+,17+,18+,19+,20-/m0/s1
SMILES: C[C@@H]1CC(=O)[C@]2([C@H](CCC[C@@H]2[C@@]1(C)[C@@H]3C[C@H]4CCO[C@H]4O3)C=C)CO[Si](C)(C)C(C)(C)C
InChI: InChI=1S/C27H46O4Si/c1-9-20-11-10-12-21-26(6,23-16-19-13-14-29-24(19)31-23)18(2)15-22(28)27(20,21)17-30-32(7,8)25(3,4)5/h9,18-21,23-24H,1,10-17H2,2-8H3/t18-,19-,20+,21-,23+,24+,26+,27+/m1/s1
SMILES: C[C@H]1C[C@@H]2C=C[C@@H]([C@@H]([C@H]2[C@H](C1)O)CC[C@@H]3C[C@H](CC(=O)O3)O)C
InChI: InChI=1S/C19H30O4/c1-11-7-13-4-3-12(2)16(19(13)17(21)8-11)6-5-15-9-14(20)10-18(22)23-15/h3-4,11-17,19-21H,5-10H2,1-2H3/t11-,12-,13-,14+,15+,16-,17-,19-/m0/s1
SMILES: CC(C)(CCCCOCCCCC(C)(C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)C(=O)O
InChI: InChI=1S/C22H38O11/c1-21(2,19(28)29)9-5-7-11-31-12-8-6-10-22(3,4)20(30)33-18-15(25)13(23)14(24)16(32-18)17(26)27/h13-16,18,23-25H,5-12H2,1-4H3,(H,26,27)(H,28,29)/t13-,14-,15+,16-,18-/m0/s1
SMILES: C1[C@H]([C@@H]1C(=O)NC2=CC=CC=C2NC(=O)[C@@H]3C[C@@H]3C4=CC=CC=C4)C5=CC=CC=C5
InChI: InChI=1S/C26H24N2O2/c29-25(21-15-19(21)17-9-3-1-4-10-17)27-23-13-7-8-14-24(23)28-26(30)22-16-20(22)18-11-5-2-6-12-18/h1-14,19-22H,15-16H2,(H,27,29)(H,28,30)/t19-,20+,21-,22-/m1/s1
SMILES: CCC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N=C2S[C@@H]4CS(=O)(=O)C[C@H]4O
InChI: InChI=1S/C20H20N2O4S2/c1-2-13-7-9-14(10-8-13)22-19(24)15-5-3-4-6-16(15)21-20(22)27-18-12-28(25,26)11-17(18)23/h3-10,17-18,23H,2,11-12H2,1H3/t17-,18-/m1/s1
SMILES: C1C[C@@H]2[C@H](N(N=C2/C(=C/C3=CC=CO3)/C1)C(=O)CSC4=NC=NN4)C5=CC=CO5
InChI: InChI=1S/C20H19N5O3S/c26-17(11-29-20-21-12-22-23-20)25-19(16-7-3-9-28-16)15-6-1-4-13(18(15)24-25)10-14-5-2-8-27-14/h2-3,5,7-10,12,15,19H,1,4,6,11H2,(H,21,22,23)/b13-10+/t15-,19-/m0/s1
SMILES: C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
InChI: InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
SMILES: CN([C@H]1CCCC[C@@H]1N2CCCC2)C(=O)CC3=C4C=CSC4=CC=C3.Cl
InChI: InChI=1S/C21H28N2OS.ClH/c1-22(18-8-2-3-9-19(18)23-12-4-5-13-23)21(24)15-16-7-6-10-20-17(16)11-14-25-20;/h6-7,10-11,14,18-19H,2-5,8-9,12-13,15H2,1H3;1H/t18-,19-;/m0./s1
SMILES: C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@@H](CO)C4=CC=CC=C4)C
InChI: InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12?,13-,14-,15+,16-,17+/m0/s1
SMILES: COC1=CC=CC=C1NC(=O)O[C@H]2[C@H](N3CCC2CC3)CC4=CN=CC=C4
InChI: InChI=1S/C21H25N3O3/c1-26-19-7-3-2-6-17(19)23-21(25)27-20-16-8-11-24(12-9-16)18(20)13-15-5-4-10-22-14-15/h2-7,10,14,16,18,20H,8-9,11-13H2,1H3,(H,23,25)/t18-,20-/m1/s1
SMILES: C1C[C@H]2C[C@@H]1[C@@H]3[C@H]2C4=C(C=CC(=C4)C(=O)NC5=CC=CC=C5)N[C@@H]3C6=CC=CC=C6
InChI: InChI=1S/C27H26N2O/c30-27(28-21-9-5-2-6-10-21)20-13-14-23-22(16-20)24-18-11-12-19(15-18)25(24)26(29-23)17-7-3-1-4-8-17/h1-10,13-14,16,18-19,24-26,29H,11-12,15H2,(H,28,30)/t18-,19+,24+,25+,26+/m0/s1
SMILES: CC1=CC(=CC=C1)[C@@H]2[C@H](N3[C@@H](C2(C#N)C#N)C=CC4=CC=CC=C43)C(=O)C5=CC=CC=C5
InChI: InChI=1S/C28H21N3O/c1-19-8-7-12-22(16-19)25-26(27(32)21-10-3-2-4-11-21)31-23-13-6-5-9-20(23)14-15-24(31)28(25,17-29)18-30/h2-16,24-26H,1H3/t24-,25-,26+/m1/s1
SMILES: C1CCNC(=O)CCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C1)NC(=O)C2=NC3=CC=CC=C3C=C2)CC4=CC=CC=C4)CC5=CC=CC=C5)C(=O)N[C@@H]6[C@@H](CC7=CC=CC=C67)O
InChI: InChI=1S/C53H60N8O8/c62-45-33-37-20-7-9-21-38(37)48(45)61-51(67)41-24-12-14-30-55-47(64)28-27-46(63)54-29-13-11-23-40(57-50(66)42-26-25-36-19-8-10-22-39(36)56-42)49(65)59-44(32-35-17-5-2-6-18-35)53(69)60-43(52(68)58-41)31-34-15-3-1-4-16-34/h1-10,15-22,25-26,40-41,43-45,48,62H,11-14,23-24,27-33H2,(H,54,63)(H,55,64)(H,57,66)(H,58,68)(H,59,65)(H,60,69)(H,61,67)/t40-,41-,43-,44-,45+,48-/m0/s1
SMILES: C1C=CC[C@H]([C@H]1C(=O)NCC2=CC3=C(C=C2)OCO3)C(=O)O
InChI: InChI=1S/C16H17NO5/c18-15(11-3-1-2-4-12(11)16(19)20)17-8-10-5-6-13-14(7-10)22-9-21-13/h1-2,5-7,11-12H,3-4,8-9H2,(H,17,18)(H,19,20)/t11-,12+/m0/s1
SMILES: CC12CCC[C@@]3([C@@H]1CC[C@]45[C@H]3C[C@H](CC4)C(=C)[C@H]5O)C6N(C2)CCO6
InChI: InChI=1S/C22H33NO2/c1-14-15-4-8-21(18(14)24)9-5-16-20(2)6-3-7-22(16,17(21)12-15)19-23(13-20)10-11-25-19/h15-19,24H,1,3-13H2,2H3/t15-,16+,17+,18+,19?,20?,21-,22-/m0/s1
SMILES: C1[C@H]2[C@H](C[C@H]([C@H]1O)O)NC(=O)C3=CC4=C(C=C23)OCO4
InChI: InChI=1S/C14H15NO5/c16-10-1-7-6-2-12-13(20-5-19-12)3-8(6)14(18)15-9(7)4-11(10)17/h2-3,7,9-11,16-17H,1,4-5H2,(H,15,18)/t7-,9+,10+,11-/m1/s1
SMILES: C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC)OC)O)NC(=O)[C@@H](CCO)O
InChI: InChI=1S/C12H23NO7/c1-6-8(13-11(17)7(15)4-5-14)9(16)10(18-2)12(19-3)20-6/h6-10,12,14-16H,4-5H2,1-3H3,(H,13,17)/t6-,7-,8-,9+,10+,12+/m1/s1
SMILES: C[C@@]12CCC[C@@]([C@H]1CC[C@]34C2=C[C@@H]5[C@H](C3)[C@](C4)(CO5)O)(C)C(=O)OC
InChI: InChI=1S/C21H30O4/c1-18-6-4-7-19(2,17(22)24-3)15(18)5-8-20-10-13-14(9-16(18)20)25-12-21(13,23)11-20/h9,13-15,23H,4-8,10-12H2,1-3H3/t13-,14+,15-,18+,19+,20-,21-/m0/s1
SMILES: C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC5C4C(=O)C=C6C5CCCC6)C)O
InChI: InChI=1S/C27H38O2/c1-26-11-9-18(28)14-17(26)7-8-20-22(26)10-12-27(2)23(20)15-21-19-6-4-3-5-16(19)13-24(29)25(21)27/h7,13,18-23,25,28H,3-6,8-12,14-15H2,1-2H3/t18-,19?,20+,21?,22-,23-,25?,26-,27-/m0/s1
SMILES: CC(C)C[C@H]1[C@H](O[C@@H]([C@@H](N1C(=O)OCC2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4)OC(=O)C
InChI: InChI=1S/C30H33NO5/c1-21(2)19-26-29(35-22(3)32)36-28(25-17-11-6-12-18-25)27(24-15-9-5-10-16-24)31(26)30(33)34-20-23-13-7-4-8-14-23/h4-18,21,26-29H,19-20H2,1-3H3/t26-,27-,28+,29-/m0/s1
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC[C@@]2(C[C@@H](O[C@@H]2COC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)OC)O
InChI: InChI=1S/C27H28O8S/c1-19-8-14-23(15-9-19)36(30,31)34-18-27(29)16-25(32-2)35-24(27)17-33-26(28)22-12-10-21(11-13-22)20-6-4-3-5-7-20/h3-15,24-25,29H,16-18H2,1-2H3/t24-,25-,27-/m1/s1
SMILES: CC1=CC=CC=C1O[C@@H]2[C@H](N(C2=O)C3CCCC3)C4=CC5=C(C=C4)OCO5
InChI: InChI=1S/C22H23NO4/c1-14-6-2-5-9-17(14)27-21-20(23(22(21)24)16-7-3-4-8-16)15-10-11-18-19(12-15)26-13-25-18/h2,5-6,9-12,16,20-21H,3-4,7-8,13H2,1H3/t20-,21-/m1/s1
SMILES: CC1(O[C@H]([C@@H](O1)C2=CC=C(C=C2)OC)C=NCC3=CC=CC=C3)C
InChI: InChI=1S/C20H23NO3/c1-20(2)23-18(14-21-13-15-7-5-4-6-8-15)19(24-20)16-9-11-17(22-3)12-10-16/h4-12,14,18-19H,13H2,1-3H3/t18-,19-/m0/s1
SMILES: CCCC[Sn](CCCC)(CCCC)/C=C/[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=C3C=CC(=C4)O)OC)C)O
InChI: InChI=1S/C21H27O3.3C4H9.Sn/c1-4-21(23)10-9-17-16-7-5-13-11-14(22)6-8-15(13)19(16)18(24-3)12-20(17,21)2;3*1-3-4-2;/h1,4,6,8,11,16-19,22-23H,5,7,9-10,12H2,2-3H3;3*1,3-4H2,2H3;/t16-,17-,18-,19+,20-,21-;;;;/m0..../s1
SMILES: C1CN(CC[NH+]1[C@H]2CS(=O)(=O)C[C@H]2O)C(=O)C3=CC=CC=C3
InChI: InChI=1S/C15H20N2O4S/c18-14-11-22(20,21)10-13(14)16-6-8-17(9-7-16)15(19)12-4-2-1-3-5-12/h1-5,13-14,18H,6-11H2/p+1/t13-,14+/m0/s1
SMILES: CC1(OC2[C@H]([C@H](OC2O1)[C@@H]3COC(=O)CCC=CCCC(=O)O3)OC(=O)CC=C)C
InChI: InChI=1S/C21H28O9/c1-4-9-15(23)27-18-17(28-20-19(18)29-21(2,3)30-20)13-12-25-14(22)10-7-5-6-8-11-16(24)26-13/h4-6,13,17-20H,1,7-12H2,2-3H3/t13-,17+,18-,19?,20?/m0/s1
SMILES: C[C@@H]1[C@@H]([C@@H](C[C@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)([C@@H](C)O)O)N)O
InChI: InChI=1S/C26H29NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10-11,15-17,21,28-29,32-34H,7-9,27H2,1-2H3/t10-,11-,15-,16+,17-,21+,26+/m1/s1
SMILES: CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)S[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O
InChI: InChI=1S/C32H58O20S/c1-2-3-4-5-6-7-8-46-29-23(43)21(41)26(16(12-36)49-29)51-31-25(45)28(19(39)15(11-35)48-31)53-32-24(44)27(18(38)14(10-34)50-32)52-30-22(42)20(40)17(37)13(9-33)47-30/h13-45H,2-12H2,1H3/t13-,14-,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-,25-,26-,27+,28+,29-,30-,31+,32-/m1/s1
SMILES: CN(C)C1=C(C=C2C(=C1)C=CN(C2=O)[C@@H]3[C@@H]([C@@H]([C@@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)F.N.N.N
InChI: InChI=1S/C16H22FN2O14P3.3H3N/c1-18(2)11-5-8-3-4-19(15(22)9(8)6-10(11)17)16-14(21)13(20)12(31-16)7-30-35(26,27)33-36(28,29)32-34(23,24)25;;;/h3-6,12-14,16,20-21H,7H2,1-2H3,(H,26,27)(H,28,29)(H2,23,24,25);3*1H3/t12-,13+,14+,16-;;;/m0.../s1
SMILES: CC(=O)O[C@@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@](C[C@H]3OC(=O)C4=CC=CC=C4)(C)C=C)O)([C@H]([C@H]([C@H](C2(C)C)O)O)OC(=O)C5=CC=CC=C5)C
InChI: InChI=1S/C36H42O10/c1-7-34(5)19-23(45-30(40)21-14-10-8-11-15-21)27-35(6)24(18-25(44-20(2)37)36(27,43)32(34)42)33(3,4)28(39)26(38)29(35)46-31(41)22-16-12-9-13-17-22/h7-17,23-29,38-39,43H,1,18-19H2,2-6H3/t23-,24+,25-,26+,27-,28-,29+,34+,35+,36+/m1/s1
SMILES: C[C@@H]1CC2=C(C(=C(N2)C(=O)OC(C)C)C)C(=O)[C@H]1C(=O)OC
InChI: InChI=1S/C16H21NO5/c1-7(2)22-16(20)13-9(4)12-10(17-13)6-8(3)11(14(12)18)15(19)21-5/h7-8,11,17H,6H2,1-5H3/t8-,11+/m1/s1
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C5=CN=CN5)O)C
InChI: InChI=1S/C22H30N2O2/c1-20-8-5-15(25)11-14(20)3-4-16-17(20)6-9-21(2)18(16)7-10-22(21,26)19-12-23-13-24-19/h11-13,16-18,26H,3-10H2,1-2H3,(H,23,24)/t16-,17+,18+,20+,21+,22+/m1/s1
SMILES: CC1(O[C@H]2[C@H](O[C@H]3[C@@H]([C@@H]2O1)OC(O3)(C)C)CO)C
InChI: InChI=1S/C12H20O6/c1-11(2)15-7-6(5-13)14-10-9(8(7)16-11)17-12(3,4)18-10/h6-10,13H,5H2,1-4H3/t6-,7+,8-,9-,10-/m1/s1
SMILES: C[C@@H](/C=C/[C@@]1([C@](CCCC1(C)C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
InChI: InChI=1S/C19H34O8/c1-11(21)6-9-19(25)17(2,3)7-5-8-18(19,4)27-16-15(24)14(23)13(22)12(10-20)26-16/h6,9,11-16,20-25H,5,7-8,10H2,1-4H3/b9-6+/t11-,12+,13+,14-,15+,16-,18+,19+/m0/s1
SMILES: C[C@@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)O[C@@H](C)C(=O)N(C)CC3=CC=CC=C3
InChI: InChI=1S/C22H29N3O5/c1-15-9-7-8-12-22(15)20(28)25(21(29)23-22)14-18(26)30-16(2)19(27)24(3)13-17-10-5-4-6-11-17/h4-6,10-11,15-16H,7-9,12-14H2,1-3H3,(H,23,29)/t15-,16+,22+/m1/s1
SMILES: CC(CCC1=CC=CC=C1)NC(=O)NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@H]5[C@H](O4)COP(=O)(O5)O)O
InChI: InChI=1S/C21H25N6O7P/c1-12(7-8-13-5-3-2-4-6-13)25-21(29)26-18-15-19(23-10-22-18)27(11-24-15)20-16(28)17-14(33-20)9-32-35(30,31)34-17/h2-6,10-12,14,16-17,20,28H,7-9H2,1H3,(H,30,31)(H2,22,23,25,26,29)/t12?,14-,16-,17-,20-/m1/s1
SMILES: CCN1C(=O)[C@H]2[C@H](C1=O)[C@](N[C@H]2C3=CC=CC=C3O)(CCSC)C(=O)O
InChI: InChI=1S/C18H22N2O5S/c1-3-20-15(22)12-13(16(20)23)18(17(24)25,8-9-26-2)19-14(12)10-6-4-5-7-11(10)21/h4-7,12-14,19,21H,3,8-9H2,1-2H3,(H,24,25)/t12-,13+,14-,18+/m0/s1
SMILES: CC1(OC[C@@H](O1)[C@H]2CC=CC([C@@]2(C(=O)OC)NC(=O)OCC3=CC=CC=C3)O[Si](C)(C)C)C
InChI: InChI=1S/C24H35NO7Si/c1-23(2)30-16-19(31-23)18-13-10-14-20(32-33(4,5)6)24(18,21(26)28-3)25-22(27)29-15-17-11-8-7-9-12-17/h7-12,14,18-20H,13,15-16H2,1-6H3,(H,25,27)/t18-,19-,20?,24+/m1/s1
SMILES: C1CCC2(CC1)O[C@@H]3[C@@H]4[C@@H](C=CC(=O)O4)O[C@@H]3O2
InChI: InChI=1S/C13H16O5/c14-9-5-4-8-10(16-9)11-12(15-8)18-13(17-11)6-2-1-3-7-13/h4-5,8,10-12H,1-3,6-7H2/t8-,10+,11-,12-/m1/s1
SMILES: C1CCOC(C1)O[C@@H]2[C@H](NC(=O)N([C@@H]2CC3=CC=CC=C3)CC4=CC(=CC=C4)[N+](=O)[O-])CCC5=CC=CC=C5
InChI: InChI=1S/C31H35N3O5/c35-31-32-27(18-17-23-10-3-1-4-11-23)30(39-29-16-7-8-19-38-29)28(21-24-12-5-2-6-13-24)33(31)22-25-14-9-15-26(20-25)34(36)37/h1-6,9-15,20,27-30H,7-8,16-19,21-22H2,(H,32,35)/t27-,28-,29?,30-/m1/s1
SMILES: CCCCCCCNC(=O)C1=COC(=N1)[C@@H]2[C@H]3CC[C@@H]([C@@H]2CC4=CC=CC=C4CCC(=O)O)O3
InChI: InChI=1S/C27H36N2O5/c1-2-3-4-5-8-15-28-26(32)21-17-33-27(29-21)25-20(22-12-13-23(25)34-22)16-19-10-7-6-9-18(19)11-14-24(30)31/h6-7,9-10,17,20,22-23,25H,2-5,8,11-16H2,1H3,(H,28,32)(H,30,31)/t20-,22-,23+,25-/m0/s1
SMILES: CC1=CC(=C(C2=C1[C@@]3(CC[C@@H]4[C@@]([C@H]3C2)(CCCC4(C)C)C)C)OC)OC
InChI: InChI=1S/C24H36O2/c1-15-13-17(25-6)21(26-7)16-14-19-23(4)11-8-10-22(2,3)18(23)9-12-24(19,5)20(15)16/h13,18-19H,8-12,14H2,1-7H3/t18-,19+,23-,24+/m0/s1
SMILES: CC1=CC[C@H]2[C@H](C1)C(=O)N(C2=O)C3=CC(=CC(=C3)OC)OC
InChI: InChI=1S/C17H19NO4/c1-10-4-5-14-15(6-10)17(20)18(16(14)19)11-7-12(21-2)9-13(8-11)22-3/h4,7-9,14-15H,5-6H2,1-3H3/t14-,15-/m0/s1
SMILES: C[C@]1([C@H]2CC(C[C@H]2[C@@H]3[C@]1(O3)C)(C)C)CCC#C
InChI: InChI=1S/C16H24O/c1-6-7-8-15(4)12-10-14(2,3)9-11(12)13-16(15,5)17-13/h1,11-13H,7-10H2,2-5H3/t11-,12+,13-,15-,16-/m1/s1
SMILES: CCC(CC)[C@H]1[C@@H]2CCCC[C@@H]2O[C@@H](O1)C3=CC=C(C=C3)[N+](=O)[O-]
InChI: InChI=1S/C19H27NO4/c1-3-13(4-2)18-16-7-5-6-8-17(16)23-19(24-18)14-9-11-15(12-10-14)20(21)22/h9-13,16-19H,3-8H2,1-2H3/t16-,17+,18+,19+/m1/s1
SMILES: CCC(C)(C)[C@@H]1CCC2=C(C1)SC(=C2C(=O)N)NC(=O)[C@@H]3C[C@@H]3C4=CC=CC=C4
InChI: InChI=1S/C24H30N2O2S/c1-4-24(2,3)15-10-11-16-19(12-15)29-23(20(16)21(25)27)26-22(28)18-13-17(18)14-8-6-5-7-9-14/h5-9,15,17-18H,4,10-13H2,1-3H3,(H2,25,27)(H,26,28)/t15-,17-,18-/m1/s1
SMILES: CC1C[C@@H]2[C@H](CC(N1)C)N(C3=C2C=C(C=C3)S(=O)(=O)C4=CC=CC=C4)C
InChI: InChI=1S/C21H26N2O2S/c1-14-11-18-19-13-17(26(24,25)16-7-5-4-6-8-16)9-10-20(19)23(3)21(18)12-15(2)22-14/h4-10,13-15,18,21-22H,11-12H2,1-3H3/t14?,15?,18-,21-/m0/s1
SMILES: CC(=O)O[C@H]1[C@H](C([C@H]([C@@H](C1N=[N+]=[N-])OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI: InChI=1S/C16H21N3O10/c1-6(20)25-12-11(18-19-17)13(26-7(2)21)15(28-9(4)23)16(29-10(5)24)14(12)27-8(3)22/h11-16H,1-5H3/t11?,12-,13-,14-,15+,16?/m1/s1
SMILES: C1=CC=C2C3[C@@H]4[C@H](C(C2=C1)C5=CC=CC=C35)C(=O)N(C4=O)CNC6=CC7=C(C=C6)C8=CC=CC=C8O7
InChI: InChI=1S/C31H22N2O3/c34-30-28-26-20-8-1-2-9-21(20)27(23-11-4-3-10-22(23)26)29(28)31(35)33(30)16-32-17-13-14-19-18-7-5-6-12-24(18)36-25(19)15-17/h1-15,26-29,32H,16H2/t26?,27?,28-,29+
SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@@H]4CCCS(=O)(=O)C4)O
InChI: InChI=1S/C30H47N3O5S/c1-30(2,3)32-29(36)26-17-22-12-7-8-13-23(22)18-33(26)19-27(34)25(16-21-10-5-4-6-11-21)31-28(35)24-14-9-15-39(37,38)20-24/h4-6,10-11,22-27,34H,7-9,12-20H2,1-3H3,(H,31,35)(H,32,36)/t22-,23+,24+,25-,26-,27+/m0/s1
SMILES: C[C@@H]1CCCC[C@@H]1NC(=O)CC2=C(N(N=C2C)C3=CC=CC=C3)C
InChI: InChI=1S/C20H27N3O/c1-14-9-7-8-12-19(14)21-20(24)13-18-15(2)22-23(16(18)3)17-10-5-4-6-11-17/h4-6,10-11,14,19H,7-9,12-13H2,1-3H3,(H,21,24)/t14-,19+/m1/s1
SMILES: CO[C@]12CCC[C@H]1C3=C(O2)C=CC(=C3/C=C/[N+](=O)[O-])O
InChI: InChI=1S/C14H15NO5/c1-19-14-7-2-3-10(14)13-9(6-8-15(17)18)11(16)4-5-12(13)20-14/h4-6,8,10,16H,2-3,7H2,1H3/b8-6+/t10-,14-/m0/s1
SMILES: C[C@H]1CCCC[C@@]12C(=O)N(C(=O)N2)CC(=O)C3=C(N(C(=C3)C)CCOC)C
InChI: InChI=1S/C20H29N3O4/c1-13-7-5-6-8-20(13)18(25)23(19(26)21-20)12-17(24)16-11-14(2)22(15(16)3)9-10-27-4/h11,13H,5-10,12H2,1-4H3,(H,21,26)/t13-,20-/m0/s1